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 2qb0_1_D DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILKQAGP NIFEMLRIDE GLRLKIYKDT DATA SEQUENCE EGYYTIGIGH LLTKSPSLNA AKSELDKAIG RNTNGVITKD EAEKLFCQDV DATA SEQUENCE DAAVRGILRN AKLKPVYDSL DCVRRAALIN MVFQMGETGV AGFTNSLRML DATA SEQUENCE QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT TFRTGTWDAY K 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.697 174.600 0.161 0.000 1.055 15 S CA 0.000 58.279 58.200 0.133 0.000 1.107 15 S CB 0.000 63.266 63.200 0.110 0.000 0.593 16 I N 2.101 122.799 120.570 0.212 0.000 2.379 16 I HA 0.612 4.781 4.170 -0.000 0.000 0.290 16 I C 0.148 176.399 176.117 0.225 0.000 1.063 16 I CA -0.365 61.109 61.300 0.290 0.000 1.351 16 I CB 0.440 38.683 38.000 0.405 0.000 1.410 16 I HN 0.310 nan 8.210 nan 0.000 0.505 17 R N 8.082 128.726 120.500 0.241 0.000 2.332 17 R HA 0.467 4.807 4.340 -0.000 0.000 0.306 17 R C -0.510 175.850 176.300 0.100 0.000 1.117 17 R CA -0.652 55.534 56.100 0.143 0.000 1.108 17 R CB 1.199 31.571 30.300 0.120 0.000 1.126 17 R HN 0.801 nan 8.270 nan 0.000 0.548 18 L N 0.183 121.305 121.223 -0.169 0.000 2.416 18 L HA 0.707 5.047 4.340 -0.000 0.000 0.262 18 L C -1.999 174.591 176.870 -0.466 0.000 1.093 18 L CA -2.459 51.961 54.840 -0.701 0.000 0.801 18 L CB -0.118 41.426 42.059 -0.858 0.000 1.191 18 L HN 0.106 nan 8.230 nan 0.000 0.459 19 P HA -0.001 nan 4.420 nan 0.000 0.264 19 P C 0.435 177.579 177.300 -0.259 0.000 1.183 19 P CA 0.328 63.239 63.100 -0.314 0.000 0.763 19 P CB 0.943 32.449 31.700 -0.322 0.000 0.807 20 A N 3.687 126.445 122.820 -0.102 0.000 1.903 20 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 20 A C 1.932 179.494 177.584 -0.037 0.000 1.191 20 A CA 2.463 54.475 52.037 -0.043 0.000 0.638 20 A CB -1.867 17.144 19.000 0.018 0.000 0.823 20 A HN 0.852 nan 8.150 nan 0.000 0.451 21 H N -1.423 117.603 119.070 -0.072 0.000 2.521 21 H HA 0.187 4.742 4.556 -0.000 0.000 0.286 21 H C 1.285 176.539 175.328 -0.124 0.000 1.034 21 H CA 1.395 57.395 56.048 -0.080 0.000 1.278 21 H CB -0.371 29.334 29.762 -0.095 0.000 1.386 21 H HN 0.388 nan 8.280 nan 0.000 0.567 22 L N 0.159 120.965 121.223 -0.694 0.000 2.592 22 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 22 L C 1.892 178.733 176.870 -0.048 0.000 1.127 22 L CA 0.042 54.550 54.840 -0.553 0.000 0.884 22 L CB -0.032 41.522 42.059 -0.842 0.000 1.065 22 L HN 0.258 nan 8.230 nan 0.000 0.457 23 R N -0.285 120.187 120.500 -0.047 0.000 2.235 23 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 23 R C 0.204 176.570 176.300 0.109 0.000 1.059 23 R CA 0.180 56.302 56.100 0.037 0.000 0.997 23 R CB -0.047 30.260 30.300 0.012 0.000 0.884 23 R HN 0.120 nan 8.270 nan 0.000 0.462 24 L N 2.949 124.259 121.223 0.144 0.000 2.485 24 L HA -0.054 4.286 4.340 -0.000 0.000 0.275 24 L C 0.610 177.585 176.870 0.175 0.000 1.207 24 L CA 0.498 55.431 54.840 0.154 0.000 0.855 24 L CB 0.439 42.510 42.059 0.019 0.000 1.114 24 L HN 0.134 nan 8.230 nan 0.000 0.485 25 Q N 4.571 124.428 119.800 0.095 0.000 2.304 25 Q HA -0.031 4.309 4.340 -0.000 0.000 0.301 25 Q C -1.916 173.781 176.000 -0.505 0.000 1.063 25 Q CA -1.282 54.423 55.803 -0.163 0.000 0.947 25 Q CB -0.324 28.333 28.738 -0.135 0.000 1.201 25 Q HN 0.421 nan 8.270 nan 0.000 0.389 26 P HA -0.177 nan 4.420 nan 0.000 0.218 26 P C 1.355 178.100 177.300 -0.925 0.000 1.146 26 P CA 1.138 63.153 63.100 -1.807 0.000 0.820 26 P CB -0.010 30.799 31.700 -1.484 0.000 0.778 27 I N -2.258 117.926 120.570 -0.645 0.000 2.530 27 I HA -0.260 3.910 4.170 -0.000 0.000 0.257 27 I C 1.347 177.195 176.117 -0.449 0.000 1.179 27 I CA 1.460 62.447 61.300 -0.522 0.000 1.440 27 I CB -0.091 37.571 38.000 -0.564 0.000 1.087 27 I HN -0.005 nan 8.210 nan 0.000 0.440 28 Y N -1.220 118.974 120.300 -0.176 0.000 2.482 28 Y HA -0.010 4.539 4.550 -0.000 0.000 0.270 28 Y C 0.437 176.382 175.900 0.075 0.000 1.152 28 Y CA -0.785 57.268 58.100 -0.079 0.000 1.292 28 Y CB -0.097 38.239 38.460 -0.207 0.000 1.070 28 Y HN 0.092 nan 8.280 nan 0.000 0.528 29 W N 2.406 123.676 121.300 -0.050 0.000 2.251 29 W HA 0.180 4.839 4.660 -0.000 0.000 0.327 29 W C 0.872 177.376 176.519 -0.025 0.000 1.361 29 W CA -1.021 56.291 57.345 -0.056 0.000 1.234 29 W CB 0.108 29.499 29.460 -0.115 0.000 1.212 29 W HN -0.077 nan 8.180 nan 0.000 0.557 30 S N 2.622 118.437 115.700 0.192 0.000 2.681 30 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 30 S C 1.332 176.005 174.600 0.122 0.000 1.209 30 S CA -0.548 57.724 58.200 0.120 0.000 0.988 30 S CB 1.301 64.545 63.200 0.073 0.000 1.006 30 S HN 0.533 nan 8.310 nan 0.000 0.558 31 R N 0.383 120.942 120.500 0.098 0.000 2.105 31 R HA -0.126 4.213 4.340 -0.000 0.000 0.239 31 R C 1.057 177.416 176.300 0.099 0.000 1.135 31 R CA 2.150 58.313 56.100 0.106 0.000 0.967 31 R CB -0.774 29.578 30.300 0.087 0.000 0.861 31 R HN 0.721 nan 8.270 nan 0.000 0.442 32 D N 0.528 120.970 120.400 0.069 0.000 2.178 32 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 32 D C 1.219 177.547 176.300 0.046 0.000 0.974 32 D CA 1.125 55.156 54.000 0.053 0.000 0.841 32 D CB -0.294 40.521 40.800 0.025 0.000 0.953 32 D HN 0.310 nan 8.370 nan 0.000 0.478 33 D N 0.258 120.671 120.400 0.021 0.000 2.117 33 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 33 D C 2.342 178.565 176.300 -0.128 0.000 0.987 33 D CA 0.955 54.898 54.000 -0.096 0.000 0.829 33 D CB -0.220 40.453 40.800 -0.212 0.000 0.961 33 D HN 0.235 nan 8.370 nan 0.000 0.460 34 V N -0.064 119.890 119.914 0.068 0.000 2.515 34 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 34 V C 2.212 178.494 176.094 0.312 0.000 1.058 34 V CA 1.852 64.306 62.300 0.257 0.000 1.064 34 V CB -0.658 31.363 31.823 0.330 0.000 0.675 34 V HN 0.106 nan 8.190 nan 0.000 0.461 35 A N -0.372 122.570 122.820 0.204 0.000 1.933 35 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 35 A C 2.218 179.892 177.584 0.149 0.000 1.175 35 A CA 2.000 54.143 52.037 0.177 0.000 0.628 35 A CB -0.577 18.498 19.000 0.125 0.000 0.814 35 A HN 0.696 nan 8.150 nan 0.000 0.444 36 Q N -2.274 117.598 119.800 0.120 0.000 2.123 36 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 36 Q C 1.878 177.974 176.000 0.159 0.000 0.966 36 Q CA 1.358 57.229 55.803 0.113 0.000 0.845 36 Q CB -0.222 28.574 28.738 0.097 0.000 0.907 36 Q HN 0.906 nan 8.270 nan 0.000 0.439 37 W N 0.982 122.232 121.300 -0.083 0.000 2.358 37 W HA -0.205 4.455 4.660 -0.000 0.000 0.303 37 W C 1.414 178.072 176.519 0.231 0.000 1.208 37 W CA 0.880 58.217 57.345 -0.013 0.000 1.274 37 W CB -0.287 29.056 29.460 -0.195 0.000 1.138 37 W HN 0.060 nan 8.180 nan 0.000 0.515 38 L N 1.537 122.804 121.223 0.074 0.000 2.012 38 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 38 L C 2.623 179.484 176.870 -0.015 0.000 1.073 38 L CA 2.257 57.055 54.840 -0.070 0.000 0.748 38 L CB -1.659 40.465 42.059 0.108 0.000 0.891 38 L HN 0.061 nan 8.230 nan 0.000 0.431 39 K N -1.827 118.614 120.400 0.069 0.000 2.097 39 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 39 K C 2.257 178.898 176.600 0.068 0.000 1.049 39 K CA 1.617 57.942 56.287 0.063 0.000 0.933 39 K CB -0.358 32.192 32.500 0.083 0.000 0.717 39 K HN 0.371 nan 8.250 nan 0.000 0.442 40 W N 1.034 122.294 121.300 -0.067 0.000 2.379 40 W HA -0.123 4.537 4.660 -0.000 0.000 0.307 40 W C 1.895 178.349 176.519 -0.108 0.000 1.200 40 W CA 2.039 59.339 57.345 -0.075 0.000 1.297 40 W CB -0.390 29.042 29.460 -0.046 0.000 1.140 40 W HN 0.118 nan 8.180 nan 0.000 0.507 41 A N 0.236 122.973 122.820 -0.140 0.000 1.902 41 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 41 A C 1.994 179.454 177.584 -0.207 0.000 1.181 41 A CA 1.969 53.837 52.037 -0.283 0.000 0.623 41 A CB -1.171 17.687 19.000 -0.237 0.000 0.818 41 A HN 0.545 nan 8.150 nan 0.000 0.443 42 E N -0.246 119.860 120.200 -0.156 0.000 2.085 42 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 42 E C 1.918 178.423 176.600 -0.158 0.000 0.994 42 E CA 1.626 57.964 56.400 -0.103 0.000 0.801 42 E CB -0.181 29.482 29.700 -0.061 0.000 0.743 42 E HN 0.665 nan 8.360 nan 0.000 0.453 43 N N 0.228 118.780 118.700 -0.247 0.000 2.207 43 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 43 N C 1.718 176.980 175.510 -0.412 0.000 1.020 43 N CA 1.398 54.287 53.050 -0.268 0.000 0.858 43 N CB -0.060 38.294 38.487 -0.222 0.000 0.991 43 N HN 0.061 nan 8.380 nan 0.000 0.427 44 E N -0.743 119.010 120.200 -0.746 0.000 2.110 44 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 44 E C 0.358 176.387 176.600 -0.952 0.000 0.988 44 E CA 1.300 57.067 56.400 -1.056 0.000 0.804 44 E CB -0.204 28.346 29.700 -1.916 0.000 0.745 44 E HN 0.483 nan 8.360 nan 0.000 0.458 45 F N -0.197 119.548 119.950 -0.341 0.000 2.654 45 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 45 F C 0.480 176.188 175.800 -0.153 0.000 1.099 45 F CA 0.027 57.897 58.000 -0.217 0.000 1.270 45 F CB 0.169 39.047 39.000 -0.203 0.000 1.024 45 F HN -0.247 nan 8.300 nan 0.000 0.548 46 S N 1.308 116.974 115.700 -0.056 0.000 3.559 46 S HA -0.202 4.268 4.470 -0.000 0.000 0.369 46 S C 0.197 174.785 174.600 -0.019 0.000 0.987 46 S CA 0.107 58.278 58.200 -0.048 0.000 1.187 46 S CB -1.976 61.198 63.200 -0.042 0.000 0.914 46 S HN 0.277 nan 8.310 nan 0.000 0.480 47 L N -0.043 121.174 121.223 -0.011 0.000 2.439 47 L HA 0.511 4.851 4.340 -0.000 0.000 0.259 47 L C 1.032 177.888 176.870 -0.023 0.000 1.129 47 L CA -0.939 53.899 54.840 -0.003 0.000 0.803 47 L CB 0.382 42.451 42.059 0.016 0.000 1.161 47 L HN 0.115 nan 8.230 nan 0.000 0.462 48 R N 1.499 121.981 120.500 -0.029 0.000 2.623 48 R HA 0.127 4.467 4.340 -0.000 0.000 0.271 48 R C -2.324 173.972 176.300 -0.007 0.000 1.043 48 R CA -0.937 55.130 56.100 -0.056 0.000 1.083 48 R CB 0.113 30.329 30.300 -0.139 0.000 0.974 48 R HN 0.212 nan 8.270 nan 0.000 0.436 49 P HA -0.080 nan 4.420 nan 0.000 0.261 49 P C -0.703 176.614 177.300 0.030 0.000 1.173 49 P CA 0.620 63.723 63.100 0.004 0.000 0.760 49 P CB 0.348 32.047 31.700 -0.001 0.000 0.783 50 I N 2.710 123.298 120.570 0.028 0.000 2.312 50 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 50 I C 0.675 176.814 176.117 0.037 0.000 1.008 50 I CA -0.772 60.554 61.300 0.043 0.000 1.226 50 I CB 0.871 38.904 38.000 0.055 0.000 1.371 50 I HN 0.329 nan 8.210 nan 0.000 0.468 51 D N 4.209 124.623 120.400 0.024 0.000 2.488 51 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 51 D C 1.361 177.680 176.300 0.033 0.000 1.138 51 D CA 0.263 54.272 54.000 0.015 0.000 0.873 51 D CB 1.176 41.971 40.800 -0.008 0.000 1.183 51 D HN 0.581 nan 8.370 nan 0.000 0.458 52 S N 2.936 118.659 115.700 0.039 0.000 2.474 52 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 52 S C 1.079 175.717 174.600 0.064 0.000 0.997 52 S CA 0.365 58.602 58.200 0.062 0.000 0.949 52 S CB -0.133 63.098 63.200 0.052 0.000 0.766 52 S HN 0.523 nan 8.310 nan 0.000 0.517 53 N N 1.111 119.828 118.700 0.029 0.000 2.322 53 N HA 0.146 4.886 4.740 -0.000 0.000 0.194 53 N C 0.863 176.350 175.510 -0.038 0.000 1.126 53 N CA 0.549 53.606 53.050 0.012 0.000 0.845 53 N CB -0.188 38.299 38.487 -0.001 0.000 0.976 53 N HN 0.450 nan 8.380 nan 0.000 0.475 54 T N -0.226 114.287 114.554 -0.068 0.000 2.746 54 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 54 T C 0.301 174.674 174.700 -0.545 0.000 1.039 54 T CA 1.128 63.049 62.100 -0.299 0.000 1.142 54 T CB -0.108 68.586 68.868 -0.289 0.000 0.866 54 T HN 0.155 nan 8.240 nan 0.000 0.444 55 F N 1.519 121.487 119.950 0.030 0.000 2.531 55 F HA 0.356 4.882 4.527 -0.000 0.000 0.333 55 F C 0.042 175.874 175.800 0.053 0.000 1.292 55 F CA -1.042 56.976 58.000 0.030 0.000 1.184 55 F CB 0.392 39.424 39.000 0.054 0.000 1.426 55 F HN -0.047 nan 8.300 nan 0.000 0.559 56 E N 4.834 125.116 120.200 0.137 0.000 1.999 56 E HA 0.262 4.612 4.350 -0.000 0.000 0.296 56 E C 0.001 176.668 176.600 0.111 0.000 1.187 56 E CA -0.013 56.451 56.400 0.107 0.000 1.229 56 E CB 0.102 29.836 29.700 0.057 0.000 1.131 56 E HN 0.604 nan 8.360 nan 0.000 0.478 57 M N -0.641 119.044 119.600 0.142 0.000 2.895 57 M HA 0.338 4.817 4.480 -0.000 0.000 0.271 57 M C -1.339 175.037 176.300 0.126 0.000 1.174 57 M CA -1.343 54.028 55.300 0.119 0.000 0.816 57 M CB 1.233 33.906 32.600 0.122 0.000 1.647 57 M HN -0.019 nan 8.290 nan 0.000 0.506 58 N N 0.764 119.523 118.700 0.097 0.000 2.418 58 N HA 0.529 5.268 4.740 -0.000 0.000 0.283 58 N C 0.859 176.422 175.510 0.088 0.000 1.267 58 N CA 0.134 53.246 53.050 0.103 0.000 0.975 58 N CB -0.204 38.330 38.487 0.078 0.000 1.167 58 N HN 0.882 nan 8.380 nan 0.000 0.581 59 G N -0.479 108.374 108.800 0.089 0.000 2.418 59 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 59 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 59 G C 1.192 176.022 174.900 -0.117 0.000 1.158 59 G CA 0.648 45.731 45.100 -0.028 0.000 0.771 59 G HN 0.611 nan 8.290 nan 0.000 0.545 60 K N 0.544 120.889 120.400 -0.091 0.000 2.103 60 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 60 K C 2.876 179.445 176.600 -0.051 0.000 1.048 60 K CA 1.152 57.381 56.287 -0.097 0.000 0.930 60 K CB -0.197 32.258 32.500 -0.074 0.000 0.716 60 K HN 0.294 nan 8.250 nan 0.000 0.444 61 A N 1.315 124.129 122.820 -0.010 0.000 1.929 61 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 61 A C 2.009 179.619 177.584 0.044 0.000 1.176 61 A CA 0.724 52.776 52.037 0.024 0.000 0.628 61 A CB -0.411 18.617 19.000 0.048 0.000 0.816 61 A HN 0.202 nan 8.150 nan 0.000 0.444 62 L N -0.201 121.037 121.223 0.025 0.000 2.131 62 L HA -0.079 4.260 4.340 -0.000 0.000 0.210 62 L C 2.057 178.967 176.870 0.067 0.000 1.092 62 L CA 1.597 56.456 54.840 0.031 0.000 0.759 62 L CB -0.617 41.415 42.059 -0.046 0.000 0.903 62 L HN 0.433 nan 8.230 nan 0.000 0.435 63 L N -0.883 120.323 121.223 -0.029 0.000 2.465 63 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 63 L C 2.264 179.151 176.870 0.028 0.000 1.145 63 L CA 0.269 55.082 54.840 -0.046 0.000 0.834 63 L CB -0.135 41.838 42.059 -0.144 0.000 0.944 63 L HN 0.264 nan 8.230 nan 0.000 0.451 64 L N -0.766 120.491 121.223 0.056 0.000 2.375 64 L HA 0.070 4.410 4.340 -0.000 0.000 0.215 64 L C 0.901 177.846 176.870 0.125 0.000 1.108 64 L CA -0.060 54.820 54.840 0.067 0.000 0.830 64 L CB 0.063 42.147 42.059 0.041 0.000 0.959 64 L HN 0.151 nan 8.230 nan 0.000 0.457 65 L N -0.145 121.202 121.223 0.207 0.000 2.467 65 L HA 0.110 4.450 4.340 -0.000 0.000 0.270 65 L C 0.504 177.577 176.870 0.338 0.000 1.205 65 L CA 0.005 55.019 54.840 0.289 0.000 0.828 65 L CB 0.565 42.861 42.059 0.394 0.000 1.101 65 L HN 0.014 nan 8.230 nan 0.000 0.479 66 T N 0.554 115.252 114.554 0.239 0.000 2.862 66 T HA 0.099 4.448 4.350 -0.000 0.000 0.276 66 T C 0.985 175.684 174.700 -0.001 0.000 0.974 66 T CA -0.724 61.431 62.100 0.092 0.000 0.966 66 T CB 1.623 70.505 68.868 0.023 0.000 1.072 66 T HN 0.552 nan 8.240 nan 0.000 0.538 67 K N 0.401 120.511 120.400 -0.482 0.000 2.148 67 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 67 K C 2.154 178.689 176.600 -0.109 0.000 1.050 67 K CA 1.270 57.149 56.287 -0.680 0.000 0.942 67 K CB 0.023 31.959 32.500 -0.940 0.000 0.724 67 K HN 0.668 nan 8.250 nan 0.000 0.446 68 E N 0.470 120.639 120.200 -0.051 0.000 2.110 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 68 E C 1.109 177.792 176.600 0.137 0.000 0.988 68 E CA 1.472 57.897 56.400 0.042 0.000 0.804 68 E CB 0.108 29.816 29.700 0.013 0.000 0.745 68 E HN 0.325 nan 8.360 nan 0.000 0.458 69 D N -0.159 120.341 120.400 0.166 0.000 2.117 69 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 69 D C 1.737 178.222 176.300 0.308 0.000 0.987 69 D CA 0.886 55.008 54.000 0.204 0.000 0.829 69 D CB -0.475 40.444 40.800 0.197 0.000 0.961 69 D HN 0.240 nan 8.370 nan 0.000 0.460 70 F N 1.342 121.433 119.950 0.236 0.000 2.095 70 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 70 F C 2.641 178.576 175.800 0.226 0.000 1.104 70 F CA 1.146 59.358 58.000 0.355 0.000 1.232 70 F CB -0.012 39.193 39.000 0.341 0.000 0.987 70 F HN -0.165 nan 8.300 nan 0.000 0.475 71 R N -1.136 119.559 120.500 0.325 0.000 2.081 71 R HA -0.226 4.113 4.340 -0.000 0.000 0.235 71 R C 2.107 178.480 176.300 0.122 0.000 1.131 71 R CA 1.785 57.993 56.100 0.179 0.000 0.960 71 R CB -0.887 29.484 30.300 0.118 0.000 0.856 71 R HN 0.346 nan 8.270 nan 0.000 0.436 72 Y N 1.461 121.779 120.300 0.029 0.000 2.242 72 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 72 Y C 2.171 178.026 175.900 -0.074 0.000 1.137 72 Y CA 1.510 59.596 58.100 -0.023 0.000 1.181 72 Y CB 0.112 38.562 38.460 -0.016 0.000 0.989 72 Y HN -0.119 nan 8.280 nan 0.000 0.527 73 R N -1.161 119.382 120.500 0.071 0.000 2.161 73 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 73 R C 0.530 176.713 176.300 -0.195 0.000 1.055 73 R CA 1.039 57.047 56.100 -0.153 0.000 0.996 73 R CB 0.098 30.137 30.300 -0.435 0.000 0.901 73 R HN 0.061 nan 8.270 nan 0.000 0.456 74 S N 0.385 116.045 115.700 -0.066 0.000 2.389 74 S HA 0.289 4.759 4.470 -0.000 0.000 0.201 74 S C -2.297 172.284 174.600 -0.033 0.000 1.422 74 S CA -1.680 56.504 58.200 -0.026 0.000 1.216 74 S CB 1.158 64.425 63.200 0.112 0.000 1.130 74 S HN -0.147 nan 8.310 nan 0.000 0.465 75 P HA -0.048 nan 4.420 nan 0.000 0.220 75 P C 0.504 177.702 177.300 -0.171 0.000 1.148 75 P CA 1.281 64.249 63.100 -0.221 0.000 0.803 75 P CB 0.023 31.490 31.700 -0.387 0.000 0.782 76 H N -2.554 116.521 119.070 0.009 0.000 2.465 76 H HA 0.216 4.772 4.556 -0.000 0.000 0.289 76 H C 1.205 176.549 175.328 0.026 0.000 1.022 76 H CA 0.973 57.028 56.048 0.011 0.000 1.340 76 H CB 0.289 30.051 29.762 -0.000 0.000 1.437 76 H HN 0.018 nan 8.280 nan 0.000 0.539 77 S N -0.819 114.973 115.700 0.153 0.000 2.728 77 S HA 0.103 4.573 4.470 -0.000 0.000 0.257 77 S C 2.093 176.794 174.600 0.169 0.000 1.060 77 S CA 0.225 58.500 58.200 0.125 0.000 1.126 77 S CB 0.966 64.228 63.200 0.104 0.000 1.099 77 S HN 0.559 nan 8.310 nan 0.000 0.617 78 G N 3.640 112.571 108.800 0.219 0.000 2.513 78 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 78 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 78 G C 1.170 176.281 174.900 0.352 0.000 1.160 78 G CA 1.821 47.148 45.100 0.379 0.000 0.767 78 G HN 0.652 nan 8.290 nan 0.000 0.571 79 D N 0.549 121.061 120.400 0.187 0.000 2.144 79 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 79 D C 2.464 178.820 176.300 0.093 0.000 0.984 79 D CA 1.175 55.246 54.000 0.119 0.000 0.834 79 D CB -0.919 39.919 40.800 0.063 0.000 0.955 79 D HN 0.279 nan 8.370 nan 0.000 0.465 80 V N 0.630 120.572 119.914 0.045 0.000 2.295 80 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 80 V C 2.608 178.673 176.094 -0.047 0.000 1.049 80 V CA 1.065 63.320 62.300 -0.074 0.000 1.024 80 V CB -0.475 31.256 31.823 -0.152 0.000 0.648 80 V HN 0.171 nan 8.190 nan 0.000 0.447 81 L N -0.878 120.405 121.223 0.099 0.000 2.042 81 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 81 L C 2.311 179.347 176.870 0.276 0.000 1.076 81 L CA 2.112 57.096 54.840 0.241 0.000 0.749 81 L CB -1.631 40.694 42.059 0.444 0.000 0.893 81 L HN 0.476 nan 8.230 nan 0.000 0.432 82 Y N 0.865 121.070 120.300 -0.159 0.000 2.145 82 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 82 Y C 2.568 178.325 175.900 -0.238 0.000 1.145 82 Y CA 1.624 59.334 58.100 -0.649 0.000 1.148 82 Y CB 0.204 38.208 38.460 -0.759 0.000 0.981 82 Y HN 0.176 nan 8.280 nan 0.000 0.507 83 E N 0.467 120.642 120.200 -0.041 0.000 2.150 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 83 E C 2.353 178.941 176.600 -0.021 0.000 0.985 83 E CA 0.939 57.322 56.400 -0.028 0.000 0.814 83 E CB -0.601 29.109 29.700 0.016 0.000 0.752 83 E HN 0.564 nan 8.360 nan 0.000 0.466 84 L N 0.474 121.685 121.223 -0.020 0.000 2.012 84 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 84 L C 2.465 179.468 176.870 0.221 0.000 1.073 84 L CA 1.047 55.955 54.840 0.114 0.000 0.748 84 L CB -0.220 41.983 42.059 0.241 0.000 0.891 84 L HN 0.168 nan 8.230 nan 0.000 0.431 85 L N -0.161 121.156 121.223 0.156 0.000 2.042 85 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 85 L C 2.655 179.407 176.870 -0.196 0.000 1.076 85 L CA 1.684 56.477 54.840 -0.079 0.000 0.749 85 L CB -0.612 41.295 42.059 -0.255 0.000 0.893 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 Q N -0.935 118.711 119.800 -0.256 0.000 2.124 86 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 86 Q C 2.273 178.228 176.000 -0.075 0.000 0.977 86 Q CA 1.843 57.513 55.803 -0.221 0.000 0.850 86 Q CB -0.696 27.896 28.738 -0.244 0.000 0.901 86 Q HN 0.703 nan 8.270 nan 0.000 0.429 87 H N -0.119 118.904 119.070 -0.079 0.000 2.389 87 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 87 H C 2.209 177.537 175.328 0.000 0.000 1.081 87 H CA 0.833 56.874 56.048 -0.012 0.000 1.345 87 H CB 0.198 29.986 29.762 0.044 0.000 1.393 87 H HN 0.188 nan 8.280 nan 0.000 0.520 88 I N 0.807 121.448 120.570 0.117 0.000 2.226 88 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 88 I C 2.275 178.357 176.117 -0.057 0.000 1.100 88 I CA 0.972 62.297 61.300 0.043 0.000 1.374 88 I CB -0.118 37.894 38.000 0.021 0.000 1.057 88 I HN 0.163 nan 8.210 nan 0.000 0.413 89 L N 0.004 121.155 121.223 -0.122 0.000 2.156 89 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 89 L C 2.579 179.388 176.870 -0.102 0.000 1.095 89 L CA 0.857 55.608 54.840 -0.149 0.000 0.770 89 L CB -0.543 41.399 42.059 -0.195 0.000 0.914 89 L HN 0.137 nan 8.230 nan 0.000 0.439 90 K N 1.064 121.406 120.400 -0.097 0.000 2.062 90 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 90 K C 1.005 177.572 176.600 -0.054 0.000 1.051 90 K CA 1.261 57.491 56.287 -0.095 0.000 0.941 90 K CB 0.044 32.449 32.500 -0.158 0.000 0.719 90 K HN 0.422 nan 8.250 nan 0.000 0.440 91 Q N -0.518 119.267 119.800 -0.025 0.000 2.462 91 Q HA 0.500 4.839 4.340 -0.000 0.000 0.395 91 Q C -0.530 175.484 176.000 0.024 0.000 0.911 91 Q CA -0.360 55.449 55.803 0.009 0.000 1.112 91 Q CB 0.838 29.595 28.738 0.032 0.000 1.350 91 Q HN 0.060 nan 8.270 nan 0.000 0.407 92 A N 0.851 123.666 122.820 -0.008 0.000 2.466 92 A HA 0.639 4.958 4.320 -0.000 0.000 0.238 92 A C 0.860 178.460 177.584 0.026 0.000 1.074 92 A CA 0.485 52.526 52.037 0.006 0.000 0.774 92 A CB -0.286 18.703 19.000 -0.019 0.000 1.015 92 A HN 1.339 nan 8.150 nan 0.000 0.498 93 G N 1.661 110.493 108.800 0.053 0.000 3.380 93 G HA2 0.129 4.089 3.960 -0.000 0.000 0.685 93 G HA3 0.129 4.089 3.960 -0.000 0.000 0.685 93 G C -2.628 172.324 174.900 0.086 0.000 1.136 93 G CA -0.539 44.605 45.100 0.074 0.000 1.011 93 G HN 0.746 nan 8.290 nan 0.000 0.471 94 P HA 0.167 nan 4.420 nan 0.000 0.266 94 P C 0.016 177.409 177.300 0.154 0.000 1.195 94 P CA -0.260 62.919 63.100 0.132 0.000 0.768 94 P CB 0.544 32.332 31.700 0.146 0.000 0.838 95 N N 2.972 121.782 118.700 0.184 0.000 2.558 95 N HA 0.192 4.931 4.740 -0.000 0.000 0.233 95 N C -0.192 175.321 175.510 0.005 0.000 1.038 95 N CA 0.087 53.215 53.050 0.129 0.000 0.934 95 N CB -0.523 38.009 38.487 0.075 0.000 1.175 95 N HN 0.393 nan 8.380 nan 0.000 0.512 96 I N 2.873 123.471 120.570 0.046 0.000 4.442 96 I HA 0.161 4.331 4.170 -0.000 0.000 0.331 96 I C 0.544 176.661 176.117 0.001 0.000 1.364 96 I CA -0.293 61.005 61.300 -0.003 0.000 1.207 96 I CB 0.007 38.072 38.000 0.108 0.000 1.298 96 I HN 0.371 nan 8.210 nan 0.000 0.463 97 F N 2.004 121.864 119.950 -0.151 0.000 2.075 97 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 97 F C 2.223 177.666 175.800 -0.595 0.000 1.113 97 F CA 2.241 59.946 58.000 -0.492 0.000 1.218 97 F CB 0.063 38.555 39.000 -0.848 0.000 0.984 97 F HN 0.054 nan 8.300 nan 0.000 0.472 98 E N 0.061 119.927 120.200 -0.557 0.000 2.150 98 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 98 E C 2.328 178.633 176.600 -0.490 0.000 0.985 98 E CA 0.997 57.090 56.400 -0.513 0.000 0.814 98 E CB -0.177 29.416 29.700 -0.177 0.000 0.752 98 E HN 0.559 nan 8.360 nan 0.000 0.466 99 M N 0.337 119.604 119.600 -0.555 0.000 2.065 99 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 99 M C 1.960 178.031 176.300 -0.381 0.000 1.069 99 M CA 1.586 56.493 55.300 -0.654 0.000 1.110 99 M CB -0.007 32.200 32.600 -0.655 0.000 1.328 99 M HN 0.189 nan 8.290 nan 0.000 0.405 100 L N -0.756 120.241 121.223 -0.377 0.000 2.313 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 100 L C 2.618 179.247 176.870 -0.401 0.000 1.119 100 L CA 0.214 54.854 54.840 -0.334 0.000 0.809 100 L CB -0.636 41.215 42.059 -0.347 0.000 0.933 100 L HN 0.306 nan 8.230 nan 0.000 0.449 101 R N 1.280 121.407 120.500 -0.622 0.000 2.073 101 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 101 R C 2.015 178.138 176.300 -0.295 0.000 1.134 101 R CA 1.793 57.534 56.100 -0.600 0.000 0.952 101 R CB -0.683 29.122 30.300 -0.826 0.000 0.850 101 R HN 0.305 nan 8.270 nan 0.000 0.433 102 I N 0.708 121.156 120.570 -0.205 0.000 2.202 102 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 102 I C 1.680 177.796 176.117 -0.001 0.000 1.091 102 I CA 1.538 62.807 61.300 -0.052 0.000 1.368 102 I CB -0.307 37.742 38.000 0.083 0.000 1.058 102 I HN 0.079 nan 8.210 nan 0.000 0.410 103 D N 0.327 120.745 120.400 0.030 0.000 2.149 103 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 103 D C 2.091 178.423 176.300 0.054 0.000 0.972 103 D CA 1.077 55.123 54.000 0.076 0.000 0.835 103 D CB -0.025 40.856 40.800 0.134 0.000 0.966 103 D HN 0.363 nan 8.370 nan 0.000 0.476 104 E N -0.155 120.051 120.200 0.011 0.000 2.290 104 E HA 0.275 4.625 4.350 -0.000 0.000 0.197 104 E C 1.198 177.822 176.600 0.040 0.000 0.948 104 E CA 0.475 56.919 56.400 0.073 0.000 0.895 104 E CB 1.111 30.881 29.700 0.118 0.000 0.865 104 E HN 0.175 nan 8.360 nan 0.000 0.486 105 G N 1.479 110.247 108.800 -0.055 0.000 2.707 105 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 105 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 105 G C -1.012 173.830 174.900 -0.097 0.000 1.315 105 G CA -0.361 44.685 45.100 -0.090 0.000 0.832 105 G HN 0.149 nan 8.290 nan 0.000 0.573 106 L N 0.954 122.110 121.223 -0.112 0.000 2.343 106 L HA 0.759 5.098 4.340 -0.000 0.000 0.278 106 L C -0.021 176.816 176.870 -0.056 0.000 0.996 106 L CA -1.014 53.781 54.840 -0.076 0.000 0.831 106 L CB 0.957 42.958 42.059 -0.096 0.000 1.232 106 L HN 0.656 nan 8.230 nan 0.000 0.413 107 R N 5.305 125.807 120.500 0.004 0.000 2.561 107 R HA 0.361 4.701 4.340 -0.000 0.000 0.297 107 R C -0.036 176.313 176.300 0.081 0.000 0.969 107 R CA -0.754 55.349 56.100 0.006 0.000 0.879 107 R CB 2.259 32.531 30.300 -0.047 0.000 1.178 107 R HN 0.618 nan 8.270 nan 0.000 0.445 108 L N 1.052 122.307 121.223 0.053 0.000 2.477 108 L HA 0.126 4.466 4.340 -0.000 0.000 0.220 108 L C 0.627 177.542 176.870 0.076 0.000 1.106 108 L CA 0.872 55.746 54.840 0.057 0.000 0.851 108 L CB -0.636 41.441 42.059 0.029 0.000 0.994 108 L HN 0.391 nan 8.230 nan 0.000 0.462 109 K N 0.180 120.641 120.400 0.101 0.000 2.316 109 K HA 0.376 4.695 4.320 -0.000 0.000 0.251 109 K C -0.527 176.197 176.600 0.206 0.000 0.934 109 K CA -0.655 55.701 56.287 0.116 0.000 0.802 109 K CB 1.416 33.966 32.500 0.083 0.000 1.171 109 K HN -0.192 nan 8.250 nan 0.000 0.426 110 I N 4.992 125.666 120.570 0.173 0.000 2.989 110 I HA -0.067 4.102 4.170 -0.000 0.000 0.311 110 I C -0.214 176.093 176.117 0.317 0.000 1.221 110 I CA 1.325 62.746 61.300 0.202 0.000 1.449 110 I CB -0.343 37.712 38.000 0.092 0.000 1.325 110 I HN 0.641 nan 8.210 nan 0.000 0.557 111 Y N 4.170 124.582 120.300 0.188 0.000 2.677 111 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 111 Y C -1.150 174.836 175.900 0.143 0.000 1.154 111 Y CA -1.686 56.507 58.100 0.155 0.000 1.070 111 Y CB 1.024 39.538 38.460 0.090 0.000 1.294 111 Y HN 0.304 nan 8.280 nan 0.000 0.475 112 K N 2.178 122.621 120.400 0.073 0.000 2.206 112 K HA 0.258 4.578 4.320 -0.000 0.000 0.264 112 K C -0.928 175.660 176.600 -0.019 0.000 0.967 112 K CA -0.883 55.316 56.287 -0.148 0.000 0.844 112 K CB 1.217 33.612 32.500 -0.176 0.000 1.099 112 K HN 0.786 nan 8.250 nan 0.000 0.441 113 D N 0.769 121.092 120.400 -0.128 0.000 2.376 113 D HA -0.070 4.570 4.640 -0.000 0.000 0.268 113 D C 1.151 177.446 176.300 -0.009 0.000 1.252 113 D CA -0.210 53.801 54.000 0.018 0.000 1.041 113 D CB -0.140 40.662 40.800 0.004 0.000 1.109 113 D HN 0.568 nan 8.370 nan 0.000 0.552 114 T N -3.034 111.527 114.554 0.012 0.000 2.833 114 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 114 T C 1.311 175.954 174.700 -0.095 0.000 1.054 114 T CA 0.983 63.072 62.100 -0.020 0.000 1.135 114 T CB -0.212 68.662 68.868 0.011 0.000 0.869 114 T HN 0.356 nan 8.240 nan 0.000 0.466 115 E N 1.695 121.797 120.200 -0.163 0.000 2.005 115 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 115 E C 1.995 178.315 176.600 -0.467 0.000 0.987 115 E CA 1.333 57.528 56.400 -0.342 0.000 0.814 115 E CB -0.507 28.878 29.700 -0.526 0.000 0.772 115 E HN 0.699 nan 8.360 nan 0.000 0.453 116 G N -0.400 108.065 108.800 -0.558 0.000 3.290 116 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 116 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 116 G C -0.612 173.987 174.900 -0.503 0.000 0.940 116 G CA -0.546 44.264 45.100 -0.483 0.000 0.884 116 G HN 0.021 nan 8.290 nan 0.000 0.649 117 Y N 0.687 120.854 120.300 -0.222 0.000 2.299 117 Y HA 0.645 5.195 4.550 -0.000 0.000 0.326 117 Y C 0.511 176.243 175.900 -0.281 0.000 1.164 117 Y CA -1.691 56.276 58.100 -0.222 0.000 1.234 117 Y CB 0.314 38.708 38.460 -0.111 0.000 1.219 117 Y HN 0.130 nan 8.280 nan 0.000 0.497 118 Y N 1.430 121.764 120.300 0.057 0.000 2.544 118 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 118 Y C 0.621 176.451 175.900 -0.117 0.000 1.136 118 Y CA 0.258 58.325 58.100 -0.055 0.000 1.417 118 Y CB 0.324 38.776 38.460 -0.014 0.000 1.229 118 Y HN 0.524 nan 8.280 nan 0.000 0.532 119 T N 4.968 119.428 114.554 -0.156 0.000 2.906 119 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 119 T C -1.092 173.496 174.700 -0.186 0.000 1.075 119 T CA -0.711 61.238 62.100 -0.252 0.000 1.005 119 T CB 1.930 70.506 68.868 -0.486 0.000 1.136 119 T HN 0.551 nan 8.240 nan 0.000 0.498 120 I N -0.237 120.399 120.570 0.110 0.000 3.181 120 I HA 0.580 4.749 4.170 -0.000 0.000 0.311 120 I C 0.637 176.936 176.117 0.302 0.000 1.287 120 I CA 0.128 61.585 61.300 0.261 0.000 0.958 120 I CB 1.653 39.759 38.000 0.177 0.000 1.294 120 I HN 0.884 nan 8.210 nan 0.000 0.467 121 G N 4.283 113.236 108.800 0.256 0.000 2.583 121 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 121 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 121 G C -0.114 174.922 174.900 0.225 0.000 1.203 121 G CA 0.316 45.538 45.100 0.204 0.000 0.987 121 G HN 0.707 nan 8.290 nan 0.000 0.554 122 I N 2.836 123.555 120.570 0.248 0.000 2.317 122 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 122 I C 1.463 177.848 176.117 0.447 0.000 1.119 122 I CA 0.711 62.144 61.300 0.223 0.000 1.228 122 I CB 0.113 38.122 38.000 0.016 0.000 1.476 122 I HN 1.672 nan 8.210 nan 0.000 0.514 123 G N 3.626 112.672 108.800 0.410 0.000 2.305 123 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.287 123 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.287 123 G C 0.132 175.242 174.900 0.351 0.000 1.036 123 G CA 0.204 45.559 45.100 0.426 0.000 0.887 123 G HN 0.810 nan 8.290 nan 0.000 0.505 124 H N -0.600 118.601 119.070 0.218 0.000 2.782 124 H HA 0.526 5.082 4.556 -0.000 0.000 0.285 124 H C 0.567 175.915 175.328 0.033 0.000 1.093 124 H CA -0.971 55.137 56.048 0.099 0.000 1.410 124 H CB 0.648 30.486 29.762 0.127 0.000 1.439 124 H HN 0.311 nan 8.280 nan 0.000 0.469 125 L N 5.994 126.995 121.223 -0.370 0.000 2.410 125 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 125 L C -0.208 176.494 176.870 -0.280 0.000 1.144 125 L CA 0.444 55.132 54.840 -0.254 0.000 0.863 125 L CB 0.247 42.162 42.059 -0.240 0.000 1.140 125 L HN 0.884 nan 8.230 nan 0.000 0.463 126 L N 2.988 124.189 121.223 -0.037 0.000 2.189 126 L HA 0.265 4.605 4.340 -0.000 0.000 0.199 126 L C 0.822 177.693 176.870 0.001 0.000 1.074 126 L CA 0.768 55.636 54.840 0.048 0.000 0.783 126 L CB -0.066 42.063 42.059 0.116 0.000 0.955 126 L HN 0.787 nan 8.230 nan 0.000 0.460 127 T N -1.977 112.582 114.554 0.009 0.000 2.775 127 T HA 0.188 4.538 4.350 -0.000 0.000 0.320 127 T C -0.709 173.970 174.700 -0.035 0.000 1.597 127 T CA -0.664 61.422 62.100 -0.023 0.000 1.022 127 T CB 1.428 70.308 68.868 0.019 0.000 1.485 127 T HN -0.002 nan 8.240 nan 0.000 0.494 128 K N 1.090 121.409 120.400 -0.135 0.000 2.417 128 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 128 K C 0.638 177.285 176.600 0.079 0.000 1.023 128 K CA -0.144 56.024 56.287 -0.199 0.000 1.122 128 K CB 0.385 32.592 32.500 -0.489 0.000 0.850 128 K HN 0.377 nan 8.250 nan 0.000 0.521 129 S N 2.253 118.013 115.700 0.101 0.000 2.549 129 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 129 S C -1.756 172.977 174.600 0.222 0.000 1.321 129 S CA -1.451 56.828 58.200 0.132 0.000 1.054 129 S CB 0.625 63.882 63.200 0.096 0.000 0.899 129 S HN 0.066 nan 8.310 nan 0.000 0.497 130 P HA 0.334 nan 4.420 nan 0.000 0.335 130 P C 0.326 177.780 177.300 0.257 0.000 1.388 130 P CA -0.275 62.933 63.100 0.180 0.000 0.859 130 P CB -0.407 31.350 31.700 0.094 0.000 2.107 131 S N -2.719 113.079 115.700 0.163 0.000 3.018 131 S HA -0.203 4.267 4.470 -0.000 0.000 0.636 131 S C 0.435 175.166 174.600 0.218 0.000 2.973 131 S CA 1.207 59.495 58.200 0.147 0.000 3.169 131 S CB -1.488 61.767 63.200 0.092 0.000 0.332 131 S HN 0.797 nan 8.310 nan 0.000 1.796 132 L N 0.851 122.152 121.223 0.130 0.000 3.202 132 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 132 L C 0.650 177.537 176.870 0.028 0.000 1.268 132 L CA 0.391 55.289 54.840 0.096 0.000 1.034 132 L CB -0.795 41.324 42.059 0.100 0.000 1.407 132 L HN 0.677 nan 8.230 nan 0.000 0.581 133 N N 1.760 120.474 118.700 0.024 0.000 2.558 133 N HA 0.453 5.193 4.740 -0.000 0.000 0.281 133 N C 0.763 176.263 175.510 -0.017 0.000 1.219 133 N CA 0.482 53.536 53.050 0.006 0.000 0.942 133 N CB 0.668 39.165 38.487 0.016 0.000 1.241 133 N HN 0.854 nan 8.380 nan 0.000 0.511 134 A N 1.223 124.013 122.820 -0.050 0.000 1.900 134 A HA -0.068 4.252 4.320 -0.000 0.000 0.251 134 A C 0.879 178.428 177.584 -0.058 0.000 1.334 134 A CA 0.480 52.472 52.037 -0.075 0.000 0.728 134 A CB -1.819 17.150 19.000 -0.051 0.000 1.197 134 A HN 1.033 nan 8.150 nan 0.000 0.278 135 A N -0.587 122.189 122.820 -0.074 0.000 2.237 135 A HA 0.301 4.621 4.320 -0.000 0.000 0.281 135 A C 1.471 178.864 177.584 -0.318 0.000 1.414 135 A CA 2.222 54.148 52.037 -0.184 0.000 0.733 135 A CB -2.435 16.479 19.000 -0.143 0.000 1.168 135 A HN 2.696 nan 8.150 nan 0.000 0.347 136 K N -0.356 119.899 120.400 -0.242 0.000 2.099 136 K HA 0.517 4.836 4.320 -0.000 0.000 0.203 136 K C 2.495 179.058 176.600 -0.061 0.000 1.047 136 K CA 1.793 58.005 56.287 -0.124 0.000 0.963 136 K CB -0.913 31.540 32.500 -0.078 0.000 0.759 136 K HN 2.097 nan 8.250 nan 0.000 0.451 137 S N 0.953 116.620 115.700 -0.055 0.000 2.486 137 S HA 0.277 4.747 4.470 -0.000 0.000 0.220 137 S C 0.998 175.571 174.600 -0.044 0.000 1.011 137 S CA 0.106 58.266 58.200 -0.067 0.000 0.921 137 S CB 0.215 63.384 63.200 -0.052 0.000 0.785 137 S HN 0.572 nan 8.310 nan 0.000 0.517 138 E N 0.531 120.716 120.200 -0.024 0.000 2.390 138 E HA 0.583 4.933 4.350 -0.000 0.000 0.261 138 E C -0.728 175.877 176.600 0.008 0.000 1.076 138 E CA -0.016 56.380 56.400 -0.007 0.000 0.905 138 E CB 0.974 30.674 29.700 -0.001 0.000 0.984 138 E HN 0.437 nan 8.360 nan 0.000 0.427 139 L N 1.724 122.965 121.223 0.029 0.000 2.346 139 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 139 L C -0.423 176.452 176.870 0.009 0.000 1.006 139 L CA -0.988 53.863 54.840 0.019 0.000 0.817 139 L CB 1.362 43.439 42.059 0.031 0.000 1.272 139 L HN 0.463 nan 8.230 nan 0.000 0.421 140 D N 3.089 123.487 120.400 -0.004 0.000 2.956 140 D HA -0.167 4.473 4.640 -0.000 0.000 0.240 140 D C 0.093 176.391 176.300 -0.003 0.000 1.141 140 D CA 1.661 55.657 54.000 -0.006 0.000 0.820 140 D CB -0.346 40.449 40.800 -0.009 0.000 0.988 140 D HN 0.944 nan 8.370 nan 0.000 0.417 141 K N -0.736 119.661 120.400 -0.006 0.000 6.228 141 K HA 0.142 4.462 4.320 -0.000 0.000 0.581 141 K C 1.744 178.346 176.600 0.003 0.000 1.437 141 K CA 1.726 58.011 56.287 -0.003 0.000 1.549 141 K CB -2.072 30.427 32.500 -0.002 0.000 1.807 141 K HN 1.838 nan 8.250 nan 0.000 0.358 142 A N 1.480 124.303 122.820 0.005 0.000 2.028 142 A HA 0.043 4.362 4.320 -0.000 0.000 0.296 142 A C 3.200 180.774 177.584 -0.017 0.000 3.464 142 A CA 4.859 56.892 52.037 -0.008 0.000 1.008 142 A CB -1.913 17.074 19.000 -0.023 0.000 0.658 142 A HN 2.795 nan 8.150 nan 0.000 0.482 143 I N -2.175 118.378 120.570 -0.028 0.000 4.726 143 I HA 0.135 4.305 4.170 -0.000 0.000 0.070 143 I C 2.405 178.512 176.117 -0.017 0.000 0.650 143 I CA 3.391 64.675 61.300 -0.026 0.000 0.525 143 I CB -1.561 36.427 38.000 -0.021 0.000 0.478 143 I HN 2.823 nan 8.210 nan 0.000 0.194 144 G N -1.466 107.327 108.800 -0.012 0.000 2.801 144 G HA2 0.683 4.643 3.960 -0.000 0.000 0.648 144 G HA3 0.683 4.643 3.960 -0.000 0.000 0.648 144 G C -0.205 174.692 174.900 -0.006 0.000 1.415 144 G CA 0.290 45.384 45.100 -0.010 0.000 0.887 144 G HN 3.355 nan 8.290 nan 0.000 0.627 145 R N -0.059 120.438 120.500 -0.005 0.000 1.403 145 R HA -0.174 4.166 4.340 -0.000 0.000 0.455 145 R C -0.669 175.627 176.300 -0.007 0.000 1.336 145 R CA 0.868 56.965 56.100 -0.006 0.000 1.354 145 R CB -1.050 29.246 30.300 -0.007 0.000 3.536 145 R HN 1.285 nan 8.270 nan 0.000 0.519 146 N N 1.723 120.419 118.700 -0.007 0.000 2.508 146 N HA 0.035 4.775 4.740 -0.000 0.000 0.253 146 N C 0.671 176.176 175.510 -0.008 0.000 1.145 146 N CA 0.262 53.308 53.050 -0.008 0.000 0.973 146 N CB 0.608 39.091 38.487 -0.007 0.000 1.305 146 N HN 0.735 nan 8.380 nan 0.000 0.506 147 T N 0.539 115.088 114.554 -0.008 0.000 2.951 147 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 147 T C 0.896 175.592 174.700 -0.006 0.000 1.073 147 T CA 0.699 62.795 62.100 -0.007 0.000 1.134 147 T CB -0.297 68.567 68.868 -0.005 0.000 0.884 147 T HN 0.772 nan 8.240 nan 0.000 0.479 148 N N 0.467 119.161 118.700 -0.010 0.000 2.725 148 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 148 N C 0.864 176.367 175.510 -0.011 0.000 1.103 148 N CA 0.359 53.401 53.050 -0.012 0.000 0.707 148 N CB -1.350 37.131 38.487 -0.009 0.000 1.043 148 N HN 0.923 nan 8.380 nan 0.000 0.553 149 G N -2.437 106.357 108.800 -0.009 0.000 2.213 149 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 149 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 149 G C -0.097 174.815 174.900 0.020 0.000 0.991 149 G CA 0.171 45.271 45.100 -0.001 0.000 0.629 149 G HN 0.465 nan 8.290 nan 0.000 0.517 150 V N 2.608 122.531 119.914 0.015 0.000 2.487 150 V HA 0.747 4.867 4.120 -0.000 0.000 0.298 150 V C 0.517 176.618 176.094 0.013 0.000 1.028 150 V CA -0.382 61.930 62.300 0.020 0.000 0.860 150 V CB 1.613 33.445 31.823 0.015 0.000 0.991 150 V HN 0.699 nan 8.190 nan 0.000 0.427 151 I N 1.592 122.172 120.570 0.018 0.000 3.023 151 I HA 0.869 5.038 4.170 -0.000 0.000 0.312 151 I C 0.471 176.588 176.117 0.001 0.000 1.056 151 I CA -0.539 60.765 61.300 0.007 0.000 1.033 151 I CB 2.430 40.436 38.000 0.010 0.000 1.233 151 I HN 0.637 nan 8.210 nan 0.000 0.462 152 T N -0.761 113.783 114.554 -0.016 0.000 2.814 152 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 152 T C 0.779 175.466 174.700 -0.023 0.000 0.998 152 T CA -0.424 61.659 62.100 -0.029 0.000 0.935 152 T CB 1.415 70.248 68.868 -0.058 0.000 1.167 152 T HN 0.857 nan 8.240 nan 0.000 0.545 153 K N -0.190 120.190 120.400 -0.034 0.000 2.062 153 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 153 K C 1.523 178.109 176.600 -0.023 0.000 1.051 153 K CA 1.339 57.617 56.287 -0.015 0.000 0.941 153 K CB -0.280 32.211 32.500 -0.016 0.000 0.719 153 K HN 0.534 nan 8.250 nan 0.000 0.440 154 D N 0.823 121.165 120.400 -0.096 0.000 2.144 154 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 154 D C 1.503 177.754 176.300 -0.082 0.000 0.978 154 D CA 1.154 55.045 54.000 -0.182 0.000 0.833 154 D CB 0.080 40.617 40.800 -0.439 0.000 0.961 154 D HN 0.342 nan 8.370 nan 0.000 0.470 155 E N 0.099 120.263 120.200 -0.061 0.000 2.216 155 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 155 E C 1.985 178.596 176.600 0.018 0.000 0.988 155 E CA 0.629 57.016 56.400 -0.021 0.000 0.834 155 E CB 0.097 29.779 29.700 -0.030 0.000 0.772 155 E HN 0.169 nan 8.360 nan 0.000 0.479 156 A N 1.267 124.110 122.820 0.038 0.000 1.929 156 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 156 A C 1.843 179.526 177.584 0.165 0.000 1.176 156 A CA 1.152 53.243 52.037 0.090 0.000 0.628 156 A CB -0.228 18.823 19.000 0.086 0.000 0.816 156 A HN 0.120 nan 8.150 nan 0.000 0.444 157 E N -0.321 119.963 120.200 0.141 0.000 2.106 157 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 157 E C 2.029 178.766 176.600 0.229 0.000 0.984 157 E CA 1.213 57.731 56.400 0.196 0.000 0.806 157 E CB -0.093 29.657 29.700 0.083 0.000 0.750 157 E HN 0.671 nan 8.360 nan 0.000 0.458 158 K N 1.179 121.668 120.400 0.148 0.000 2.002 158 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 158 K C 2.108 178.768 176.600 0.100 0.000 1.048 158 K CA 1.035 57.388 56.287 0.109 0.000 0.930 158 K CB -0.082 32.456 32.500 0.063 0.000 0.714 158 K HN 0.061 nan 8.250 nan 0.000 0.438 159 L N 0.300 121.570 121.223 0.077 0.000 2.046 159 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 159 L C 2.470 179.455 176.870 0.192 0.000 1.077 159 L CA 1.207 56.062 54.840 0.024 0.000 0.747 159 L CB -0.493 41.477 42.059 -0.148 0.000 0.896 159 L HN 0.230 nan 8.230 nan 0.000 0.432 160 F N 0.078 120.118 119.950 0.151 0.000 2.102 160 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 160 F C 2.495 178.428 175.800 0.222 0.000 1.105 160 F CA 1.594 59.742 58.000 0.247 0.000 1.239 160 F CB -0.533 38.606 39.000 0.232 0.000 0.991 160 F HN 0.047 nan 8.300 nan 0.000 0.474 161 C N 0.381 119.744 119.300 0.105 0.000 2.440 161 C HA -0.157 4.303 4.460 -0.000 0.000 0.278 161 C C 2.695 177.667 174.990 -0.031 0.000 1.295 161 C CA 1.136 60.140 59.018 -0.024 0.000 1.738 161 C CB -1.274 26.508 27.740 0.070 0.000 1.987 161 C HN 0.557 nan 8.230 nan 0.000 0.492 162 Q N 0.413 120.226 119.800 0.022 0.000 2.170 162 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 162 Q C 1.556 177.563 176.000 0.012 0.000 0.976 162 Q CA 1.352 57.166 55.803 0.019 0.000 0.858 162 Q CB -0.133 28.626 28.738 0.034 0.000 0.907 162 Q HN 0.658 nan 8.270 nan 0.000 0.433 163 D N -0.348 120.069 120.400 0.030 0.000 2.137 163 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 163 D C 1.958 178.245 176.300 -0.021 0.000 0.970 163 D CA 0.704 54.705 54.000 0.002 0.000 0.837 163 D CB -0.024 40.810 40.800 0.056 0.000 0.981 163 D HN 0.022 nan 8.370 nan 0.000 0.475 164 V N 1.615 121.484 119.914 -0.074 0.000 2.343 164 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 164 V C 1.772 177.831 176.094 -0.058 0.000 1.051 164 V CA 1.685 63.927 62.300 -0.096 0.000 1.036 164 V CB -0.362 31.296 31.823 -0.275 0.000 0.654 164 V HN 0.061 nan 8.190 nan 0.000 0.451 165 D N 0.251 120.618 120.400 -0.054 0.000 2.178 165 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 165 D C 2.163 178.436 176.300 -0.044 0.000 0.974 165 D CA 1.497 55.474 54.000 -0.039 0.000 0.841 165 D CB -0.208 40.578 40.800 -0.023 0.000 0.953 165 D HN 0.455 nan 8.370 nan 0.000 0.478 166 A N 0.660 123.453 122.820 -0.045 0.000 1.968 166 A HA 0.102 4.421 4.320 -0.000 0.000 0.217 166 A C 2.248 179.791 177.584 -0.068 0.000 1.169 166 A CA 1.666 53.670 52.037 -0.054 0.000 0.638 166 A CB -0.418 18.546 19.000 -0.059 0.000 0.812 166 A HN 0.214 nan 8.150 nan 0.000 0.446 167 A N -0.507 122.275 122.820 -0.064 0.000 1.872 167 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 167 A C 2.203 179.728 177.584 -0.098 0.000 1.187 167 A CA 1.591 53.594 52.037 -0.058 0.000 0.614 167 A CB -0.870 18.136 19.000 0.010 0.000 0.826 167 A HN 0.318 nan 8.150 nan 0.000 0.442 168 V N 0.083 119.927 119.914 -0.116 0.000 2.295 168 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 168 V C 2.630 178.611 176.094 -0.188 0.000 1.049 168 V CA 2.288 64.461 62.300 -0.211 0.000 1.024 168 V CB -0.791 30.942 31.823 -0.151 0.000 0.648 168 V HN 0.510 nan 8.190 nan 0.000 0.447 169 R N -0.090 120.344 120.500 -0.111 0.000 2.152 169 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 169 R C 2.387 178.639 176.300 -0.080 0.000 1.117 169 R CA 1.225 57.276 56.100 -0.082 0.000 0.981 169 R CB -0.656 29.613 30.300 -0.052 0.000 0.870 169 R HN 0.617 nan 8.270 nan 0.000 0.451 170 G N 0.879 109.628 108.800 -0.084 0.000 2.402 170 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 170 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 170 G C 1.402 176.256 174.900 -0.078 0.000 1.162 170 G CA 0.414 45.471 45.100 -0.071 0.000 0.777 170 G HN 0.157 nan 8.290 nan 0.000 0.539 171 I N 0.355 120.852 120.570 -0.122 0.000 2.252 171 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 171 I C 2.518 178.564 176.117 -0.118 0.000 1.102 171 I CA 0.648 61.865 61.300 -0.138 0.000 1.385 171 I CB -0.143 37.692 38.000 -0.274 0.000 1.064 171 I HN 0.088 nan 8.210 nan 0.000 0.414 172 L N 0.154 121.292 121.223 -0.142 0.000 2.362 172 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 172 L C 2.035 178.882 176.870 -0.039 0.000 1.134 172 L CA 0.928 55.719 54.840 -0.081 0.000 0.807 172 L CB -0.412 41.599 42.059 -0.080 0.000 0.927 172 L HN 0.172 nan 8.230 nan 0.000 0.447 173 R N -0.343 120.132 120.500 -0.042 0.000 2.388 173 R HA 0.109 4.448 4.340 -0.000 0.000 0.247 173 R C 0.238 176.528 176.300 -0.018 0.000 0.931 173 R CA -0.124 55.961 56.100 -0.025 0.000 1.082 173 R CB 0.048 30.332 30.300 -0.027 0.000 1.135 173 R HN 0.171 nan 8.270 nan 0.000 0.525 174 N N 0.065 118.755 118.700 -0.017 0.000 2.399 174 N HA 0.161 4.901 4.740 -0.000 0.000 0.280 174 N C 0.072 175.586 175.510 0.006 0.000 1.008 174 N CA -0.016 53.030 53.050 -0.006 0.000 0.894 174 N CB 1.916 40.398 38.487 -0.007 0.000 1.273 174 N HN 0.011 nan 8.380 nan 0.000 0.486 175 A N 3.499 126.325 122.820 0.009 0.000 2.121 175 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 175 A C 1.866 179.463 177.584 0.021 0.000 1.154 175 A CA 1.252 53.298 52.037 0.015 0.000 0.679 175 A CB 0.003 19.009 19.000 0.011 0.000 0.795 175 A HN 0.664 nan 8.150 nan 0.000 0.458 176 K N -0.746 119.668 120.400 0.022 0.000 2.284 176 K HA 0.298 4.618 4.320 -0.000 0.000 0.198 176 K C 1.428 178.053 176.600 0.042 0.000 1.048 176 K CA 0.654 56.959 56.287 0.029 0.000 0.987 176 K CB -0.115 32.402 32.500 0.028 0.000 0.800 176 K HN 0.437 nan 8.250 nan 0.000 0.486 177 L N -0.330 120.918 121.223 0.042 0.000 2.425 177 L HA 0.176 4.516 4.340 -0.000 0.000 0.215 177 L C 2.230 179.154 176.870 0.089 0.000 1.065 177 L CA 0.282 55.157 54.840 0.059 0.000 0.842 177 L CB -0.194 41.886 42.059 0.034 0.000 1.033 177 L HN 0.056 nan 8.230 nan 0.000 0.474 178 K N 1.066 121.504 120.400 0.064 0.000 2.026 178 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 178 K C -0.685 175.989 176.600 0.124 0.000 1.048 178 K CA 1.560 57.899 56.287 0.087 0.000 0.929 178 K CB -0.642 31.886 32.500 0.047 0.000 0.713 178 K HN 0.143 nan 8.250 nan 0.000 0.439 179 P HA -0.075 nan 4.420 nan 0.000 0.223 179 P C 1.148 178.501 177.300 0.089 0.000 1.151 179 P CA 0.723 63.869 63.100 0.077 0.000 0.787 179 P CB 0.184 31.914 31.700 0.050 0.000 0.788 180 V N -1.425 118.553 119.914 0.107 0.000 2.346 180 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 180 V C 2.264 178.452 176.094 0.157 0.000 1.037 180 V CA 1.396 63.764 62.300 0.113 0.000 1.029 180 V CB -1.355 30.528 31.823 0.100 0.000 0.663 180 V HN 0.017 nan 8.190 nan 0.000 0.454 181 Y N 1.410 121.750 120.300 0.066 0.000 2.224 181 Y HA -0.233 4.316 4.550 -0.000 0.000 0.289 181 Y C 2.284 178.223 175.900 0.064 0.000 1.146 181 Y CA 1.893 60.036 58.100 0.072 0.000 1.182 181 Y CB -0.163 38.332 38.460 0.058 0.000 0.983 181 Y HN 0.312 nan 8.280 nan 0.000 0.524 182 D N -0.825 119.671 120.400 0.159 0.000 2.144 182 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 182 D C 2.409 178.716 176.300 0.012 0.000 0.978 182 D CA 1.706 55.753 54.000 0.078 0.000 0.833 182 D CB -0.388 40.473 40.800 0.102 0.000 0.961 182 D HN 0.494 nan 8.370 nan 0.000 0.470 183 S N -0.294 115.427 115.700 0.034 0.000 2.436 183 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 183 S C 1.181 175.809 174.600 0.048 0.000 1.014 183 S CA -0.068 58.157 58.200 0.041 0.000 0.950 183 S CB -0.308 62.926 63.200 0.056 0.000 0.784 183 S HN 0.110 nan 8.310 nan 0.000 0.504 184 L N 3.621 124.855 121.223 0.018 0.000 2.461 184 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 184 L C 0.542 177.368 176.870 -0.074 0.000 1.197 184 L CA -0.513 54.337 54.840 0.016 0.000 0.836 184 L CB 0.261 42.316 42.059 -0.006 0.000 1.105 184 L HN 0.451 nan 8.230 nan 0.000 0.477 185 D N 0.687 121.052 120.400 -0.059 0.000 2.358 185 D HA -0.041 4.598 4.640 -0.000 0.000 0.244 185 D C 1.017 177.231 176.300 -0.144 0.000 1.163 185 D CA -0.572 53.371 54.000 -0.096 0.000 0.945 185 D CB 1.082 41.824 40.800 -0.096 0.000 1.152 185 D HN 0.583 nan 8.370 nan 0.000 0.451 186 C N 1.132 120.364 119.300 -0.115 0.000 2.391 186 C HA -0.179 4.280 4.460 -0.000 0.000 0.276 186 C C 2.728 177.667 174.990 -0.084 0.000 1.217 186 C CA 0.801 59.767 59.018 -0.086 0.000 1.766 186 C CB -0.970 26.750 27.740 -0.032 0.000 2.046 186 C HN 0.558 nan 8.230 nan 0.000 0.475 187 V N 0.489 120.305 119.914 -0.163 0.000 2.307 187 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 187 V C 2.627 178.491 176.094 -0.383 0.000 1.045 187 V CA 2.151 64.257 62.300 -0.324 0.000 1.024 187 V CB -0.713 30.752 31.823 -0.597 0.000 0.651 187 V HN 0.486 nan 8.190 nan 0.000 0.449 188 R N -0.400 119.890 120.500 -0.351 0.000 2.148 188 R HA -0.079 4.260 4.340 -0.000 0.000 0.227 188 R C 2.480 178.674 176.300 -0.177 0.000 1.103 188 R CA 0.976 56.880 56.100 -0.326 0.000 0.983 188 R CB -0.275 29.905 30.300 -0.201 0.000 0.874 188 R HN 0.492 nan 8.270 nan 0.000 0.451 189 R N 0.186 120.602 120.500 -0.141 0.000 2.096 189 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 189 R C 2.286 178.632 176.300 0.075 0.000 1.127 189 R CA 1.331 57.378 56.100 -0.087 0.000 0.968 189 R CB -0.276 29.836 30.300 -0.312 0.000 0.861 189 R HN 0.181 nan 8.270 nan 0.000 0.440 190 A N 1.231 124.066 122.820 0.025 0.000 1.902 190 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 190 A C 2.353 179.935 177.584 -0.003 0.000 1.181 190 A CA 1.622 53.711 52.037 0.087 0.000 0.623 190 A CB -0.552 18.588 19.000 0.234 0.000 0.818 190 A HN 0.388 nan 8.150 nan 0.000 0.443 191 A N -0.748 121.941 122.820 -0.218 0.000 1.972 191 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 191 A C 2.100 179.573 177.584 -0.185 0.000 1.169 191 A CA 1.687 53.452 52.037 -0.452 0.000 0.635 191 A CB -0.484 17.725 19.000 -1.318 0.000 0.810 191 A HN 0.595 nan 8.150 nan 0.000 0.446 192 L N -0.133 121.134 121.223 0.075 0.000 2.072 192 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 192 L C 2.165 179.148 176.870 0.189 0.000 1.079 192 L CA 1.538 56.578 54.840 0.334 0.000 0.752 192 L CB -0.406 41.900 42.059 0.412 0.000 0.906 192 L HN 0.420 nan 8.230 nan 0.000 0.436 193 I N -0.264 120.413 120.570 0.179 0.000 2.286 193 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 193 I C 2.315 178.522 176.117 0.150 0.000 1.115 193 I CA 1.118 62.507 61.300 0.148 0.000 1.392 193 I CB -0.641 37.449 38.000 0.149 0.000 1.065 193 I HN 0.416 nan 8.210 nan 0.000 0.418 194 N N 1.581 120.348 118.700 0.112 0.000 2.069 194 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 194 N C 1.929 177.535 175.510 0.161 0.000 1.031 194 N CA 1.875 54.996 53.050 0.120 0.000 0.852 194 N CB -0.115 38.429 38.487 0.095 0.000 1.018 194 N HN 0.290 nan 8.380 nan 0.000 0.423 195 M N -0.167 119.477 119.600 0.073 0.000 2.117 195 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 195 M C 2.180 178.460 176.300 -0.034 0.000 1.065 195 M CA 1.052 56.295 55.300 -0.095 0.000 1.114 195 M CB -0.157 32.249 32.600 -0.323 0.000 1.361 195 M HN -0.066 nan 8.290 nan 0.000 0.408 196 V N -0.350 119.582 119.914 0.030 0.000 2.490 196 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 196 V C 2.087 178.222 176.094 0.069 0.000 1.061 196 V CA 1.642 63.961 62.300 0.032 0.000 1.064 196 V CB -0.823 31.016 31.823 0.027 0.000 0.670 196 V HN 0.345 nan 8.190 nan 0.000 0.461 197 F N 0.523 120.471 119.950 -0.003 0.000 2.186 197 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 197 F C 2.538 178.361 175.800 0.038 0.000 1.090 197 F CA 2.185 60.196 58.000 0.017 0.000 1.307 197 F CB -0.035 38.993 39.000 0.045 0.000 1.019 197 F HN 0.123 nan 8.300 nan 0.000 0.489 198 Q N -0.021 119.944 119.800 0.275 0.000 2.062 198 Q HA -0.127 4.213 4.340 -0.000 0.000 0.196 198 Q C 1.830 177.893 176.000 0.106 0.000 0.967 198 Q CA 1.757 57.692 55.803 0.220 0.000 0.832 198 Q CB -0.005 28.889 28.738 0.260 0.000 0.899 198 Q HN 0.556 nan 8.270 nan 0.000 0.442 199 M N -2.373 117.254 119.600 0.045 0.000 2.300 199 M HA 0.419 4.899 4.480 -0.000 0.000 0.313 199 M C 0.345 176.648 176.300 0.004 0.000 0.988 199 M CA 0.421 55.740 55.300 0.032 0.000 1.012 199 M CB 1.504 34.126 32.600 0.037 0.000 1.586 199 M HN 0.138 nan 8.290 nan 0.000 0.562 200 G N 2.129 110.916 108.800 -0.022 0.000 2.781 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 200 G C -0.053 174.835 174.900 -0.020 0.000 1.390 200 G CA 0.141 45.218 45.100 -0.038 0.000 0.850 200 G HN 0.602 nan 8.290 nan 0.000 0.557 201 E N -0.768 119.415 120.200 -0.028 0.000 2.038 201 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 201 E C 2.500 179.101 176.600 0.002 0.000 1.000 201 E CA 2.198 58.588 56.400 -0.017 0.000 0.803 201 E CB -0.320 29.363 29.700 -0.029 0.000 0.750 201 E HN 0.608 nan 8.360 nan 0.000 0.448 202 T N -0.085 114.467 114.554 -0.003 0.000 2.833 202 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 202 T C 1.656 176.368 174.700 0.020 0.000 1.054 202 T CA 1.036 63.138 62.100 0.003 0.000 1.135 202 T CB -0.484 68.379 68.868 -0.008 0.000 0.869 202 T HN 0.415 nan 8.240 nan 0.000 0.466 203 G N 1.092 109.910 108.800 0.031 0.000 2.404 203 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 203 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 203 G C 1.655 176.658 174.900 0.173 0.000 1.174 203 G CA 0.788 45.928 45.100 0.067 0.000 0.780 203 G HN 0.454 nan 8.290 nan 0.000 0.537 204 V N 1.506 121.511 119.914 0.152 0.000 2.548 204 V HA -0.018 4.102 4.120 -0.000 0.000 0.249 204 V C 3.223 179.471 176.094 0.257 0.000 1.055 204 V CA 1.600 64.026 62.300 0.209 0.000 1.065 204 V CB -0.617 31.206 31.823 0.001 0.000 0.681 204 V HN 0.446 nan 8.190 nan 0.000 0.462 205 A N 0.805 123.702 122.820 0.128 0.000 2.125 205 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 205 A C 2.292 179.922 177.584 0.077 0.000 1.156 205 A CA 1.509 53.598 52.037 0.087 0.000 0.671 205 A CB -0.843 18.181 19.000 0.040 0.000 0.794 205 A HN 0.538 nan 8.150 nan 0.000 0.459 206 G N -1.499 107.334 108.800 0.055 0.000 2.534 206 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 206 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 206 G C 0.467 175.274 174.900 -0.156 0.000 1.128 206 G CA 0.108 45.157 45.100 -0.085 0.000 0.784 206 G HN 0.427 nan 8.290 nan 0.000 0.542 207 F N 2.158 122.095 119.950 -0.020 0.000 2.733 207 F HA 0.231 4.758 4.527 -0.001 0.000 0.344 207 F C 1.982 177.770 175.800 -0.020 0.000 1.179 207 F CA -0.250 57.740 58.000 -0.017 0.000 1.316 207 F CB -0.388 38.590 39.000 -0.037 0.000 1.577 207 F HN -0.092 nan 8.300 nan 0.000 0.591 208 T N -0.254 114.348 114.554 0.080 0.000 2.607 208 T HA -0.285 4.064 4.350 -0.000 0.000 0.267 208 T C 1.812 176.541 174.700 0.048 0.000 1.049 208 T CA 2.210 64.340 62.100 0.050 0.000 1.162 208 T CB -0.200 68.677 68.868 0.015 0.000 0.863 208 T HN 0.380 nan 8.240 nan 0.000 0.424 209 N N 0.892 119.618 118.700 0.044 0.000 2.188 209 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 209 N C 2.123 177.655 175.510 0.037 0.000 1.018 209 N CA 1.118 54.187 53.050 0.032 0.000 0.858 209 N CB -0.371 38.131 38.487 0.025 0.000 0.989 209 N HN 0.208 nan 8.380 nan 0.000 0.426 210 S N 0.448 116.192 115.700 0.075 0.000 2.383 210 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 210 S C 1.846 176.439 174.600 -0.012 0.000 1.026 210 S CA 0.635 58.864 58.200 0.048 0.000 0.981 210 S CB -0.265 63.001 63.200 0.109 0.000 0.818 210 S HN 0.227 nan 8.310 nan 0.000 0.472 211 L N 0.887 122.118 121.223 0.012 0.000 2.141 211 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 211 L C 2.632 179.498 176.870 -0.007 0.000 1.094 211 L CA 0.999 55.832 54.840 -0.011 0.000 0.763 211 L CB -0.323 41.753 42.059 0.027 0.000 0.908 211 L HN 0.221 nan 8.230 nan 0.000 0.437 212 R N 0.051 120.549 120.500 -0.003 0.000 2.115 212 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 212 R C 2.266 178.541 176.300 -0.041 0.000 1.100 212 R CA 1.026 57.117 56.100 -0.015 0.000 0.980 212 R CB -0.017 30.277 30.300 -0.010 0.000 0.875 212 R HN 0.290 nan 8.270 nan 0.000 0.445 213 M N 0.091 119.664 119.600 -0.045 0.000 2.156 213 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 213 M C 2.046 178.277 176.300 -0.115 0.000 1.067 213 M CA 1.416 56.670 55.300 -0.077 0.000 1.131 213 M CB -0.060 32.510 32.600 -0.050 0.000 1.368 213 M HN 0.163 nan 8.290 nan 0.000 0.416 214 L N -0.318 120.872 121.223 -0.054 0.000 2.093 214 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 214 L C 2.626 179.504 176.870 0.013 0.000 1.085 214 L CA 1.242 56.111 54.840 0.049 0.000 0.755 214 L CB -0.609 41.481 42.059 0.052 0.000 0.904 214 L HN 0.418 nan 8.230 nan 0.000 0.435 215 Q N 0.088 119.878 119.800 -0.017 0.000 2.167 215 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 215 Q C 1.638 177.587 176.000 -0.086 0.000 0.970 215 Q CA 1.237 57.032 55.803 -0.013 0.000 0.855 215 Q CB 0.184 28.921 28.738 -0.002 0.000 0.911 215 Q HN 0.547 nan 8.270 nan 0.000 0.438 216 Q N -0.267 119.442 119.800 -0.151 0.000 2.280 216 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 216 Q C -0.485 175.294 176.000 -0.368 0.000 0.903 216 Q CA -0.026 55.659 55.803 -0.195 0.000 0.948 216 Q CB 0.509 29.159 28.738 -0.146 0.000 1.058 216 Q HN 0.195 nan 8.270 nan 0.000 0.493 217 K N 0.153 120.181 120.400 -0.621 0.000 3.130 217 K HA -0.219 4.101 4.320 -0.000 0.000 0.282 217 K C -0.494 175.249 176.600 -1.428 0.000 1.145 217 K CA 0.627 56.072 56.287 -1.402 0.000 0.831 217 K CB -1.053 30.943 32.500 -0.840 0.000 1.226 217 K HN 0.278 nan 8.250 nan 0.000 0.478 218 R N 0.471 120.511 120.500 -0.766 0.000 3.268 218 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 218 R C 0.743 176.905 176.300 -0.230 0.000 1.568 218 R CA -0.117 55.727 56.100 -0.427 0.000 1.322 218 R CB -0.269 29.900 30.300 -0.218 0.000 1.280 218 R HN 0.293 nan 8.270 nan 0.000 0.667 219 W N 0.792 122.093 121.300 0.002 0.000 2.355 219 W HA -0.173 4.487 4.660 -0.001 0.000 0.309 219 W C 1.403 177.932 176.519 0.016 0.000 1.206 219 W CA 0.118 57.472 57.345 0.016 0.000 1.284 219 W CB -0.002 29.473 29.460 0.026 0.000 1.145 219 W HN 0.382 nan 8.180 nan 0.000 0.502 220 D N 0.380 120.910 120.400 0.216 0.000 2.117 220 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 220 D C 1.819 178.165 176.300 0.077 0.000 0.987 220 D CA 1.429 55.505 54.000 0.125 0.000 0.829 220 D CB -0.554 40.296 40.800 0.082 0.000 0.961 220 D HN 0.332 nan 8.370 nan 0.000 0.460 221 E N 0.544 120.770 120.200 0.043 0.000 2.072 221 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 221 E C 2.091 178.709 176.600 0.030 0.000 0.985 221 E CA 0.887 57.298 56.400 0.018 0.000 0.801 221 E CB -0.022 29.670 29.700 -0.015 0.000 0.750 221 E HN 0.177 nan 8.360 nan 0.000 0.452 222 A N 1.485 124.333 122.820 0.047 0.000 1.930 222 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 222 A C 2.365 179.988 177.584 0.065 0.000 1.175 222 A CA 1.531 53.594 52.037 0.043 0.000 0.627 222 A CB -0.473 18.553 19.000 0.044 0.000 0.815 222 A HN 0.282 nan 8.150 nan 0.000 0.443 223 A N -0.475 122.406 122.820 0.103 0.000 1.877 223 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 223 A C 2.212 179.827 177.584 0.051 0.000 1.186 223 A CA 1.809 53.910 52.037 0.107 0.000 0.620 223 A CB -0.937 18.136 19.000 0.121 0.000 0.822 223 A HN 0.391 nan 8.150 nan 0.000 0.443 224 V N 0.876 120.808 119.914 0.030 0.000 2.358 224 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 224 V C 2.386 178.476 176.094 -0.006 0.000 1.047 224 V CA 2.099 64.395 62.300 -0.008 0.000 1.035 224 V CB -0.997 30.825 31.823 -0.002 0.000 0.658 224 V HN 0.704 nan 8.190 nan 0.000 0.452 225 N N 0.007 118.723 118.700 0.027 0.000 2.142 225 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 225 N C 1.874 177.445 175.510 0.101 0.000 1.023 225 N CA 1.180 54.261 53.050 0.051 0.000 0.852 225 N CB -0.003 38.518 38.487 0.056 0.000 0.998 225 N HN 0.399 nan 8.380 nan 0.000 0.424 226 L N 0.567 121.865 121.223 0.125 0.000 2.217 226 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 226 L C 2.377 179.361 176.870 0.190 0.000 1.107 226 L CA 0.645 55.628 54.840 0.239 0.000 0.783 226 L CB -0.255 41.956 42.059 0.255 0.000 0.919 226 L HN 0.167 nan 8.230 nan 0.000 0.442 227 A N -0.229 122.568 122.820 -0.038 0.000 2.168 227 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 227 A C 2.026 179.371 177.584 -0.399 0.000 1.152 227 A CA 0.934 52.702 52.037 -0.449 0.000 0.716 227 A CB -0.214 18.439 19.000 -0.578 0.000 0.794 227 A HN 0.318 nan 8.150 nan 0.000 0.465 228 K N 0.866 121.208 120.400 -0.097 0.000 2.444 228 K HA 0.060 4.379 4.320 -0.000 0.000 0.193 228 K C 0.561 177.214 176.600 0.088 0.000 1.024 228 K CA 0.426 56.700 56.287 -0.021 0.000 1.077 228 K CB 0.163 32.664 32.500 0.001 0.000 0.833 228 K HN 0.567 nan 8.250 nan 0.000 0.517 229 S N 0.230 116.046 115.700 0.193 0.000 2.652 229 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 229 S C 1.059 175.835 174.600 0.292 0.000 1.243 229 S CA -0.836 57.541 58.200 0.295 0.000 0.999 229 S CB 2.050 65.591 63.200 0.568 0.000 0.973 229 S HN 0.230 nan 8.310 nan 0.000 0.544 230 R N -0.035 120.616 120.500 0.252 0.000 2.105 230 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 230 R C 1.985 178.465 176.300 0.300 0.000 1.135 230 R CA 1.829 58.060 56.100 0.217 0.000 0.967 230 R CB -0.526 29.867 30.300 0.155 0.000 0.861 230 R HN 0.874 nan 8.270 nan 0.000 0.442 231 W N 0.546 121.988 121.300 0.236 0.000 2.338 231 W HA -0.272 4.388 4.660 -0.000 0.000 0.304 231 W C 1.752 178.397 176.519 0.209 0.000 1.212 231 W CA 1.625 59.118 57.345 0.247 0.000 1.264 231 W CB -0.766 28.914 29.460 0.366 0.000 1.142 231 W HN 0.196 nan 8.180 nan 0.000 0.512 232 Y N 1.300 121.527 120.300 -0.121 0.000 2.200 232 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 232 Y C 2.341 178.133 175.900 -0.180 0.000 1.137 232 Y CA 2.640 60.534 58.100 -0.343 0.000 1.163 232 Y CB -0.884 37.468 38.460 -0.180 0.000 0.988 232 Y HN 0.028 nan 8.280 nan 0.000 0.518 233 N N -0.649 118.107 118.700 0.093 0.000 2.166 233 N HA -0.198 4.541 4.740 -0.000 0.000 0.186 233 N C 1.682 177.164 175.510 -0.048 0.000 1.019 233 N CA 1.043 54.116 53.050 0.039 0.000 0.856 233 N CB -0.049 38.498 38.487 0.100 0.000 0.993 233 N HN 0.442 nan 8.380 nan 0.000 0.426 234 Q N -0.014 119.774 119.800 -0.019 0.000 2.046 234 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 234 Q C 0.844 176.802 176.000 -0.070 0.000 0.975 234 Q CA 1.192 56.991 55.803 -0.006 0.000 0.836 234 Q CB -0.160 28.625 28.738 0.079 0.000 0.896 234 Q HN 0.405 nan 8.270 nan 0.000 0.428 235 T N -1.958 112.497 114.554 -0.166 0.000 3.410 235 T HA 0.283 4.633 4.350 -0.000 0.000 0.328 235 T C -2.274 172.173 174.700 -0.422 0.000 1.567 235 T CA -1.617 60.358 62.100 -0.208 0.000 1.626 235 T CB 1.466 70.282 68.868 -0.086 0.000 0.939 235 T HN -0.107 nan 8.240 nan 0.000 0.656 236 P HA -0.162 nan 4.420 nan 0.000 0.213 236 P C 1.314 178.277 177.300 -0.562 0.000 1.170 236 P CA 1.329 63.961 63.100 -0.781 0.000 0.902 236 P CB 0.153 31.531 31.700 -0.536 0.000 0.789 237 N N -0.113 118.396 118.700 -0.318 0.000 2.061 237 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 237 N C 2.040 177.436 175.510 -0.191 0.000 1.030 237 N CA 1.232 54.155 53.050 -0.211 0.000 0.856 237 N CB -0.880 37.521 38.487 -0.142 0.000 1.023 237 N HN 0.246 nan 8.380 nan 0.000 0.424 238 R N 0.745 121.145 120.500 -0.167 0.000 2.073 238 R HA 0.055 4.394 4.340 -0.000 0.000 0.229 238 R C 2.110 178.359 176.300 -0.086 0.000 1.120 238 R CA 1.190 57.250 56.100 -0.067 0.000 0.967 238 R CB -0.202 30.117 30.300 0.032 0.000 0.862 238 R HN 0.188 nan 8.270 nan 0.000 0.436 239 A N 1.460 124.071 122.820 -0.348 0.000 1.908 239 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 239 A C 1.982 179.455 177.584 -0.185 0.000 1.181 239 A CA 1.697 53.362 52.037 -0.619 0.000 0.627 239 A CB -0.377 17.878 19.000 -1.242 0.000 0.818 239 A HN 0.354 nan 8.150 nan 0.000 0.445 240 K N -0.618 119.700 120.400 -0.137 0.000 2.044 240 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 240 K C 2.338 178.946 176.600 0.014 0.000 1.049 240 K CA 1.756 58.064 56.287 0.034 0.000 0.927 240 K CB -0.235 32.257 32.500 -0.014 0.000 0.713 240 K HN 0.421 nan 8.250 nan 0.000 0.443 241 R N 0.437 120.898 120.500 -0.064 0.000 2.081 241 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 241 R C 2.366 178.731 176.300 0.108 0.000 1.131 241 R CA 1.322 57.343 56.100 -0.132 0.000 0.960 241 R CB -0.488 29.523 30.300 -0.482 0.000 0.856 241 R HN 0.024 nan 8.270 nan 0.000 0.436 242 V N 1.470 121.521 119.914 0.227 0.000 2.343 242 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 242 V C 2.282 178.540 176.094 0.273 0.000 1.051 242 V CA 1.721 64.198 62.300 0.296 0.000 1.036 242 V CB -0.397 31.732 31.823 0.510 0.000 0.654 242 V HN 0.271 nan 8.190 nan 0.000 0.451 243 I N -0.037 120.740 120.570 0.345 0.000 2.179 243 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 243 I C 2.560 178.812 176.117 0.224 0.000 1.088 243 I CA 1.868 63.388 61.300 0.367 0.000 1.357 243 I CB -0.654 37.511 38.000 0.275 0.000 1.051 243 I HN 0.305 nan 8.210 nan 0.000 0.409 244 T N 0.061 114.689 114.554 0.123 0.000 2.759 244 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 244 T C 1.870 176.567 174.700 -0.005 0.000 1.042 244 T CA 2.023 64.154 62.100 0.052 0.000 1.140 244 T CB -0.363 68.516 68.868 0.018 0.000 0.864 244 T HN 0.396 nan 8.240 nan 0.000 0.455 245 T N 1.570 116.107 114.554 -0.027 0.000 2.746 245 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 245 T C 1.547 176.071 174.700 -0.293 0.000 1.039 245 T CA 0.962 62.935 62.100 -0.211 0.000 1.142 245 T CB -0.465 68.257 68.868 -0.245 0.000 0.866 245 T HN 0.274 nan 8.240 nan 0.000 0.444 246 F N 1.229 121.111 119.950 -0.114 0.000 2.234 246 F HA 0.096 4.622 4.527 -0.000 0.000 0.299 246 F C 2.534 178.191 175.800 -0.239 0.000 1.087 246 F CA 0.599 58.503 58.000 -0.161 0.000 1.340 246 F CB -0.333 38.672 39.000 0.009 0.000 1.031 246 F HN -0.004 nan 8.300 nan 0.000 0.500 247 R N -0.102 120.437 120.500 0.066 0.000 2.062 247 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 247 R C 2.175 178.403 176.300 -0.120 0.000 1.125 247 R CA 1.946 58.076 56.100 0.049 0.000 0.966 247 R CB -0.341 30.017 30.300 0.097 0.000 0.861 247 R HN 0.372 nan 8.270 nan 0.000 0.433 248 T N -4.037 110.417 114.554 -0.166 0.000 3.039 248 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 248 T C 1.288 175.801 174.700 -0.313 0.000 1.052 248 T CA 0.563 62.550 62.100 -0.188 0.000 1.125 248 T CB 0.420 69.216 68.868 -0.119 0.000 0.908 248 T HN 0.387 nan 8.240 nan 0.000 0.473 249 G N 1.772 110.325 108.800 -0.411 0.000 2.160 249 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.244 249 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.244 249 G C 0.184 174.804 174.900 -0.467 0.000 1.022 249 G CA 0.643 45.453 45.100 -0.484 0.000 0.741 249 G HN 1.229 nan 8.290 nan 0.000 0.508 250 T N -4.589 109.687 114.554 -0.465 0.000 2.716 250 T HA 0.627 4.976 4.350 -0.000 0.000 0.286 250 T C -0.000 174.378 174.700 -0.536 0.000 1.052 250 T CA -0.549 61.275 62.100 -0.461 0.000 1.024 250 T CB 1.209 69.964 68.868 -0.189 0.000 1.349 250 T HN 0.435 nan 8.240 nan 0.000 0.525 251 W N 0.569 121.872 121.300 0.005 0.000 2.937 251 W HA 0.336 4.996 4.660 -0.000 0.000 0.435 251 W C 0.536 177.107 176.519 0.087 0.000 0.912 251 W CA -0.643 56.744 57.345 0.070 0.000 2.209 251 W CB 0.172 29.655 29.460 0.039 0.000 1.144 251 W HN 0.678 nan 8.180 nan 0.000 0.762 252 D N 0.865 121.369 120.400 0.173 0.000 2.144 252 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 252 D C 2.218 178.569 176.300 0.085 0.000 0.984 252 D CA 1.505 55.567 54.000 0.104 0.000 0.834 252 D CB -0.305 40.516 40.800 0.034 0.000 0.955 252 D HN 0.226 nan 8.370 nan 0.000 0.465 253 A N -0.541 122.323 122.820 0.073 0.000 2.066 253 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 253 A C 1.219 178.677 177.584 -0.209 0.000 1.157 253 A CA 0.695 52.675 52.037 -0.095 0.000 0.670 253 A CB -0.491 18.394 19.000 -0.193 0.000 0.804 253 A HN 0.260 nan 8.150 nan 0.000 0.453 254 Y N -0.198 120.170 120.300 0.113 0.000 2.458 254 Y HA 0.262 4.812 4.550 -0.000 0.000 0.256 254 Y C 1.029 176.954 175.900 0.043 0.000 1.159 254 Y CA -0.124 58.023 58.100 0.078 0.000 1.261 254 Y CB 0.287 38.810 38.460 0.105 0.000 1.119 254 Y HN 0.091 nan 8.280 nan 0.000 0.524 255 K N 0.000 120.495 120.400 0.158 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.344 56.287 0.095 0.000 0.838 255 K CB 0.000 32.558 32.500 0.097 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543