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 2e3z_1_A DATA FIRST_RESID 3 DATA SEQUENCE AAKLPKSFVW GYATAAYQIE GSPDKDGREP SIWDTFCKAP GKIADGSSGD DATA SEQUENCE VATDSYNRWR EDVQLLKSYG VKAYRFSLSW SRIIPKGGRS DPVNGAGIKH DATA SEQUENCE YRTLIEELVK EGITPFVTLY HWDLPQALDD RYGGWLNKEE AIQDFTNYAK DATA SEQUENCE LCFESFGDLV QNWITFNEPW VISVMGYGNG IFAPGHVSNT EPWIVSHHII DATA SEQUENCE LAHAHAVKLY RDEFKEKQGG QIGITLDSHW LIPYDDTDAS KEATLRAMEF DATA SEQUENCE KLGRFANPIY KGEYPPRIKK ILGDRLPEFT PEEIELVKGS SDFFGLNTYT DATA SEQUENCE THLVQDGGSD ELAGFVKTGH TRADGTQLGT QSDMGWLQTY GPGFRWLLNY DATA SEQUENCE LWKAYDKPVY VTENGFPVKG ENDLPVEQAV DDTDRQAYYR DYTEALLQAV DATA SEQUENCE TEDGADVRGY FGWSLLDNFE WAEGYKVRFG VTHVDYETQK RTPKKSAEFL DATA SEQUENCE SRWFKEHIEE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.531 177.584 -0.088 0.000 1.274 3 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 3 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 4 A N 0.582 123.367 122.820 -0.057 0.000 2.351 4 A HA 0.679 4.925 4.320 -0.125 0.000 0.257 4 A C 0.096 177.626 177.584 -0.090 0.000 1.087 4 A CA 0.127 52.122 52.037 -0.070 0.000 0.798 4 A CB 0.191 19.154 19.000 -0.062 0.000 1.033 4 A HN 0.695 nan 8.150 nan 0.000 0.488 5 K N 1.105 121.433 120.400 -0.119 0.000 2.469 5 K HA 0.527 4.772 4.320 -0.125 0.000 0.254 5 K C -1.209 175.303 176.600 -0.146 0.000 0.939 5 K CA -0.579 55.611 56.287 -0.161 0.000 0.812 5 K CB 2.046 34.440 32.500 -0.176 0.000 1.301 5 K HN 0.627 nan 8.250 nan 0.000 0.433 6 L N 3.377 124.485 121.223 -0.191 0.000 2.453 6 L HA 0.291 4.556 4.340 -0.125 0.000 0.261 6 L C -1.842 174.993 176.870 -0.057 0.000 1.179 6 L CA -1.768 52.964 54.840 -0.180 0.000 0.813 6 L CB 0.202 42.005 42.059 -0.426 0.000 1.110 6 L HN 0.394 nan 8.230 nan 0.000 0.466 7 P HA -0.034 nan 4.420 nan 0.000 0.269 7 P C -0.120 177.243 177.300 0.104 0.000 1.215 7 P CA -0.287 62.844 63.100 0.053 0.000 0.780 7 P CB 0.743 32.481 31.700 0.064 0.000 0.898 8 K N 1.770 122.214 120.400 0.073 0.000 2.218 8 K HA -0.156 4.089 4.320 -0.125 0.000 0.205 8 K C 1.801 178.475 176.600 0.124 0.000 1.046 8 K CA 2.018 58.358 56.287 0.087 0.000 0.933 8 K CB -0.318 32.215 32.500 0.055 0.000 0.728 8 K HN 0.523 nan 8.250 nan 0.000 0.454 9 S N -0.176 115.596 115.700 0.121 0.000 2.515 9 S HA -0.096 4.299 4.470 -0.125 0.000 0.231 9 S C 0.645 175.326 174.600 0.135 0.000 0.987 9 S CA -0.242 58.027 58.200 0.115 0.000 0.936 9 S CB -0.495 62.760 63.200 0.091 0.000 0.766 9 S HN 0.284 nan 8.310 nan 0.000 0.528 10 F N 3.747 123.722 119.950 0.043 0.000 2.578 10 F HA 0.354 4.807 4.527 -0.123 0.000 0.376 10 F C 0.167 175.998 175.800 0.052 0.000 1.085 10 F CA -0.436 57.587 58.000 0.039 0.000 1.260 10 F CB 0.824 39.860 39.000 0.061 0.000 1.095 10 F HN 0.122 nan 8.300 nan 0.000 0.573 11 V N 6.023 125.676 119.914 -0.435 0.000 2.581 11 V HA 0.607 4.652 4.120 -0.125 0.000 0.303 11 V C -1.012 174.801 176.094 -0.468 0.000 1.041 11 V CA -0.768 61.362 62.300 -0.282 0.000 0.907 11 V CB 1.458 33.145 31.823 -0.227 0.000 0.994 11 V HN 0.918 nan 8.190 nan 0.000 0.442 12 W N 3.226 124.175 121.300 -0.586 0.000 3.031 12 W HA 0.947 5.532 4.660 -0.125 0.000 0.337 12 W C -0.319 175.731 176.519 -0.781 0.000 1.187 12 W CA -0.483 56.340 57.345 -0.871 0.000 1.166 12 W CB 1.336 29.999 29.460 -1.329 0.000 1.437 12 W HN 1.193 nan 8.180 nan 0.000 0.551 13 G N 0.912 109.092 108.800 -1.032 0.000 2.441 13 G HA2 0.428 4.313 3.960 -0.125 0.000 0.225 13 G HA3 0.428 4.313 3.960 -0.125 0.000 0.225 13 G C -2.708 171.799 174.900 -0.655 0.000 1.200 13 G CA -0.854 43.630 45.100 -1.027 0.000 0.947 13 G HN 0.549 nan 8.290 nan 0.000 0.484 14 Y N -0.152 120.270 120.300 0.203 0.000 2.602 14 Y HA 0.804 5.279 4.550 -0.125 0.000 0.342 14 Y C 0.528 176.699 175.900 0.453 0.000 1.029 14 Y CA -0.161 58.142 58.100 0.337 0.000 1.080 14 Y CB 2.399 41.007 38.460 0.247 0.000 1.284 14 Y HN 0.911 nan 8.280 nan 0.000 0.485 15 A N 0.691 123.803 122.820 0.488 0.000 2.413 15 A HA 0.913 5.158 4.320 -0.125 0.000 0.307 15 A C -0.575 177.063 177.584 0.090 0.000 1.087 15 A CA -0.314 51.901 52.037 0.297 0.000 0.750 15 A CB 1.294 20.528 19.000 0.391 0.000 1.296 15 A HN 0.785 nan 8.150 nan 0.000 0.423 16 T N -2.132 112.476 114.554 0.090 0.000 2.787 16 T HA 0.856 5.131 4.350 -0.125 0.000 0.297 16 T C -0.560 174.207 174.700 0.112 0.000 1.221 16 T CA -0.142 61.923 62.100 -0.058 0.000 1.006 16 T CB 1.515 70.418 68.868 0.059 0.000 1.328 16 T HN 2.136 nan 8.240 nan 0.000 0.509 17 A N -0.041 122.786 122.820 0.011 0.000 2.414 17 A HA 0.891 5.136 4.320 -0.125 0.000 0.306 17 A C 1.251 178.802 177.584 -0.054 0.000 1.054 17 A CA -0.390 51.512 52.037 -0.224 0.000 0.724 17 A CB 1.150 19.675 19.000 -0.792 0.000 1.267 17 A HN 1.591 nan 8.150 nan 0.000 0.418 18 A N 1.033 123.887 122.820 0.056 0.000 1.869 18 A HA -0.187 4.058 4.320 -0.125 0.000 0.218 18 A C 1.833 179.487 177.584 0.117 0.000 1.203 18 A CA 2.402 54.543 52.037 0.174 0.000 0.638 18 A CB -1.096 18.075 19.000 0.285 0.000 0.831 18 A HN 1.361 nan 8.150 nan 0.000 0.450 19 Y N 0.589 120.890 120.300 0.001 0.000 2.352 19 Y HA -0.153 4.323 4.550 -0.125 0.000 0.292 19 Y C 2.469 178.231 175.900 -0.230 0.000 1.136 19 Y CA 1.952 60.011 58.100 -0.069 0.000 1.227 19 Y CB -0.229 38.237 38.460 0.010 0.000 0.991 19 Y HN 0.482 nan 8.280 nan 0.000 0.545 20 Q N -0.564 119.041 119.800 -0.325 0.000 2.311 20 Q HA -0.027 4.238 4.340 -0.125 0.000 0.203 20 Q C 1.819 177.708 176.000 -0.185 0.000 0.954 20 Q CA 1.644 57.226 55.803 -0.368 0.000 0.885 20 Q CB 0.117 28.610 28.738 -0.409 0.000 0.963 20 Q HN 0.760 nan 8.270 nan 0.000 0.471 21 I N -4.659 115.839 120.570 -0.120 0.000 4.607 21 I HA 0.151 4.246 4.170 -0.125 0.000 0.324 21 I C 1.480 177.596 176.117 -0.002 0.000 1.279 21 I CA -0.059 61.224 61.300 -0.029 0.000 1.286 21 I CB 0.147 38.156 38.000 0.015 0.000 1.265 21 I HN -0.128 nan 8.210 nan 0.000 0.446 22 E N 2.597 122.798 120.200 0.003 0.000 2.031 22 E HA 0.105 4.381 4.350 -0.125 0.000 0.193 22 E C 1.515 178.124 176.600 0.014 0.000 0.994 22 E CA 1.196 57.638 56.400 0.070 0.000 0.800 22 E CB -0.311 29.471 29.700 0.136 0.000 0.752 22 E HN 0.669 nan 8.360 nan 0.000 0.447 23 G N 0.515 109.248 108.800 -0.111 0.000 2.598 23 G HA2 -0.344 3.541 3.960 -0.125 0.000 0.244 23 G HA3 -0.344 3.541 3.960 -0.125 0.000 0.244 23 G C 0.125 174.952 174.900 -0.121 0.000 1.302 23 G CA -0.104 44.924 45.100 -0.121 0.000 0.903 23 G HN 0.291 nan 8.290 nan 0.000 0.575 24 S N 0.616 116.248 115.700 -0.113 0.000 3.477 24 S HA -0.163 4.232 4.470 -0.125 0.000 0.371 24 S C -0.321 174.136 174.600 -0.239 0.000 0.965 24 S CA 1.446 59.532 58.200 -0.189 0.000 1.239 24 S CB -0.626 62.395 63.200 -0.298 0.000 0.918 24 S HN 0.968 nan 8.310 nan 0.000 0.498 25 P HA -0.095 nan 4.420 nan 0.000 0.222 25 P C 0.624 177.881 177.300 -0.072 0.000 1.147 25 P CA 1.772 64.834 63.100 -0.063 0.000 0.790 25 P CB -0.019 31.686 31.700 0.008 0.000 0.780 26 D N -2.023 118.321 120.400 -0.093 0.000 2.563 26 D HA 0.089 4.654 4.640 -0.125 0.000 0.237 26 D C 0.302 176.542 176.300 -0.099 0.000 1.282 26 D CA -0.473 53.483 54.000 -0.074 0.000 0.816 26 D CB -0.372 40.405 40.800 -0.039 0.000 1.066 26 D HN 0.072 nan 8.370 nan 0.000 0.501 27 K N 0.773 121.067 120.400 -0.177 0.000 2.144 27 K HA 0.151 4.396 4.320 -0.125 0.000 0.270 27 K C -0.251 176.245 176.600 -0.174 0.000 1.005 27 K CA -0.256 55.927 56.287 -0.174 0.000 0.932 27 K CB 0.447 32.809 32.500 -0.230 0.000 1.021 27 K HN -0.244 nan 8.250 nan 0.000 0.462 28 D N 2.392 122.757 120.400 -0.060 0.000 2.708 28 D HA -0.197 4.369 4.640 -0.125 0.000 0.236 28 D C 0.593 176.892 176.300 -0.002 0.000 1.146 28 D CA 1.662 55.662 54.000 -0.000 0.000 0.662 28 D CB -1.336 39.505 40.800 0.068 0.000 1.059 28 D HN 1.002 nan 8.370 nan 0.000 0.428 29 G N -0.126 108.667 108.800 -0.012 0.000 2.179 29 G HA2 -0.403 3.482 3.960 -0.125 0.000 0.260 29 G HA3 -0.403 3.482 3.960 -0.125 0.000 0.260 29 G C 0.420 175.321 174.900 0.002 0.000 0.977 29 G CA 0.487 45.591 45.100 0.006 0.000 0.641 29 G HN 0.655 nan 8.290 nan 0.000 0.533 30 R N 1.137 121.618 120.500 -0.032 0.000 2.537 30 R HA 0.440 4.705 4.340 -0.125 0.000 0.280 30 R C 0.096 176.391 176.300 -0.009 0.000 1.058 30 R CA 0.321 56.411 56.100 -0.016 0.000 1.057 30 R CB 0.254 30.513 30.300 -0.067 0.000 0.973 30 R HN 0.499 nan 8.270 nan 0.000 0.438 31 E N 4.044 124.249 120.200 0.008 0.000 2.249 31 E HA 0.348 4.624 4.350 -0.125 0.000 0.263 31 E C -2.417 174.185 176.600 0.003 0.000 0.950 31 E CA -2.387 54.010 56.400 -0.004 0.000 0.827 31 E CB 1.696 31.387 29.700 -0.015 0.000 1.220 31 E HN 0.498 nan 8.360 nan 0.000 0.411 32 P HA -0.084 nan 4.420 nan 0.000 0.266 32 P C -0.788 176.505 177.300 -0.012 0.000 1.193 32 P CA 0.261 63.365 63.100 0.007 0.000 0.770 32 P CB 0.561 32.259 31.700 -0.004 0.000 0.836 33 S N 1.941 117.650 115.700 0.016 0.000 2.718 33 S HA 0.373 4.768 4.470 -0.125 0.000 0.300 33 S C 1.367 175.956 174.600 -0.019 0.000 1.117 33 S CA -0.751 57.452 58.200 0.005 0.000 1.002 33 S CB 0.502 63.749 63.200 0.077 0.000 1.092 33 S HN 0.472 nan 8.310 nan 0.000 0.542 34 I N -2.737 117.810 120.570 -0.038 0.000 2.567 34 I HA 0.039 4.134 4.170 -0.125 0.000 0.257 34 I C 1.595 177.614 176.117 -0.163 0.000 1.184 34 I CA 0.911 62.142 61.300 -0.115 0.000 1.451 34 I CB -0.384 37.508 38.000 -0.179 0.000 1.089 34 I HN 0.634 nan 8.210 nan 0.000 0.441 35 W N 2.220 123.427 121.300 -0.155 0.000 2.476 35 W HA -0.034 4.550 4.660 -0.127 0.000 0.281 35 W C 1.947 178.345 176.519 -0.203 0.000 1.230 35 W CA 1.208 58.422 57.345 -0.220 0.000 1.287 35 W CB -0.129 29.014 29.460 -0.528 0.000 1.108 35 W HN 0.172 nan 8.180 nan 0.000 0.567 36 D N -1.023 119.373 120.400 -0.006 0.000 2.117 36 D HA -0.178 4.387 4.640 -0.125 0.000 0.197 36 D C 2.099 178.465 176.300 0.111 0.000 0.987 36 D CA 2.174 56.246 54.000 0.120 0.000 0.829 36 D CB -0.544 40.325 40.800 0.115 0.000 0.961 36 D HN -0.055 nan 8.370 nan 0.000 0.460 37 T N 0.066 114.655 114.554 0.059 0.000 2.708 37 T HA -0.162 4.113 4.350 -0.125 0.000 0.266 37 T C 1.618 176.363 174.700 0.076 0.000 1.037 37 T CA 0.633 62.759 62.100 0.043 0.000 1.146 37 T CB -0.489 68.382 68.868 0.005 0.000 0.865 37 T HN 0.092 nan 8.240 nan 0.000 0.435 38 F N 1.484 121.362 119.950 -0.121 0.000 2.161 38 F HA -0.138 4.315 4.527 -0.123 0.000 0.300 38 F C 2.258 178.061 175.800 0.006 0.000 1.089 38 F CA 0.371 58.278 58.000 -0.155 0.000 1.282 38 F CB -0.599 38.126 39.000 -0.459 0.000 1.010 38 F HN 0.165 nan 8.300 nan 0.000 0.485 39 C N 0.253 119.676 119.300 0.205 0.000 2.491 39 C HA -0.047 4.338 4.460 -0.125 0.000 0.277 39 C C 2.184 177.216 174.990 0.070 0.000 1.455 39 C CA 0.535 59.668 59.018 0.193 0.000 1.758 39 C CB -1.556 26.380 27.740 0.326 0.000 1.745 39 C HN 0.341 nan 8.230 nan 0.000 0.558 40 K N 0.796 121.211 120.400 0.026 0.000 2.374 40 K HA 0.241 4.487 4.320 -0.125 0.000 0.196 40 K C 0.567 177.142 176.600 -0.042 0.000 1.023 40 K CA -0.068 56.221 56.287 0.004 0.000 1.103 40 K CB 0.326 32.835 32.500 0.015 0.000 0.848 40 K HN 0.336 nan 8.250 nan 0.000 0.528 41 A N 3.659 126.413 122.820 -0.110 0.000 2.276 41 A HA 0.293 4.538 4.320 -0.125 0.000 0.300 41 A C -2.307 175.190 177.584 -0.146 0.000 1.235 41 A CA -1.604 50.343 52.037 -0.150 0.000 0.867 41 A CB -0.053 18.796 19.000 -0.252 0.000 1.137 41 A HN -0.022 nan 8.150 nan 0.000 0.527 42 P HA 0.157 nan 4.420 nan 0.000 0.266 42 P C 0.952 178.208 177.300 -0.073 0.000 1.195 42 P CA 1.474 64.539 63.100 -0.059 0.000 0.768 42 P CB 0.893 32.572 31.700 -0.035 0.000 0.838 43 G N 2.846 111.619 108.800 -0.044 0.000 2.234 43 G HA2 -0.263 3.623 3.960 -0.125 0.000 0.260 43 G HA3 -0.263 3.623 3.960 -0.125 0.000 0.260 43 G C 1.165 176.037 174.900 -0.046 0.000 0.987 43 G CA 0.214 45.296 45.100 -0.030 0.000 0.625 43 G HN 0.500 nan 8.290 nan 0.000 0.532 44 K N -0.235 120.080 120.400 -0.142 0.000 2.167 44 K HA 0.233 4.478 4.320 -0.125 0.000 0.203 44 K C 1.163 177.772 176.600 0.015 0.000 1.052 44 K CA 0.709 56.860 56.287 -0.226 0.000 0.956 44 K CB 0.169 32.133 32.500 -0.894 0.000 0.735 44 K HN 0.465 nan 8.250 nan 0.000 0.451 45 I N 0.754 121.366 120.570 0.071 0.000 2.339 45 I HA 0.177 4.272 4.170 -0.125 0.000 0.290 45 I C 1.402 177.611 176.117 0.154 0.000 0.994 45 I CA -0.707 60.717 61.300 0.207 0.000 1.191 45 I CB 0.892 39.071 38.000 0.299 0.000 1.343 45 I HN -0.097 nan 8.210 nan 0.000 0.458 46 A N 5.735 128.649 122.820 0.158 0.000 1.915 46 A HA -0.229 4.016 4.320 -0.125 0.000 0.220 46 A C 1.310 178.959 177.584 0.108 0.000 1.198 46 A CA 2.434 54.545 52.037 0.123 0.000 0.647 46 A CB -0.548 18.526 19.000 0.122 0.000 0.825 46 A HN 0.813 nan 8.150 nan 0.000 0.456 47 D N -2.565 117.910 120.400 0.126 0.000 2.388 47 D HA 0.338 4.903 4.640 -0.125 0.000 0.221 47 D C 0.993 177.370 176.300 0.128 0.000 1.133 47 D CA 0.558 54.631 54.000 0.121 0.000 0.831 47 D CB -0.834 40.048 40.800 0.138 0.000 0.962 47 D HN 0.895 nan 8.370 nan 0.000 0.502 48 G N 0.566 109.443 108.800 0.130 0.000 2.225 48 G HA2 -0.292 3.593 3.960 -0.125 0.000 0.267 48 G HA3 -0.292 3.593 3.960 -0.125 0.000 0.267 48 G C 0.436 175.425 174.900 0.148 0.000 1.024 48 G CA 0.782 45.951 45.100 0.116 0.000 0.784 48 G HN 0.784 nan 8.290 nan 0.000 0.507 49 S N -1.205 114.633 115.700 0.230 0.000 2.690 49 S HA 0.918 5.313 4.470 -0.125 0.000 0.285 49 S C 0.297 175.065 174.600 0.279 0.000 1.135 49 S CA 0.630 58.999 58.200 0.282 0.000 1.020 49 S CB 2.379 65.862 63.200 0.472 0.000 1.159 49 S HN 2.034 nan 8.310 nan 0.000 0.534 50 S N -1.869 113.915 115.700 0.140 0.000 2.672 50 S HA 0.644 5.039 4.470 -0.125 0.000 0.271 50 S C 0.277 174.488 174.600 -0.649 0.000 1.171 50 S CA -0.452 57.639 58.200 -0.181 0.000 0.817 50 S CB 0.670 63.872 63.200 0.003 0.000 1.150 50 S HN 1.377 nan 8.310 nan 0.000 0.478 51 G N -0.089 108.196 108.800 -0.858 0.000 3.383 51 G HA2 0.201 4.086 3.960 -0.125 0.000 0.251 51 G HA3 0.201 4.086 3.960 -0.125 0.000 0.251 51 G C 0.198 174.763 174.900 -0.558 0.000 1.203 51 G CA -0.100 44.315 45.100 -1.141 0.000 0.852 51 G HN 0.648 nan 8.290 nan 0.000 0.531 52 D N 0.191 120.433 120.400 -0.262 0.000 2.182 52 D HA -0.102 4.463 4.640 -0.125 0.000 0.201 52 D C 2.280 178.495 176.300 -0.141 0.000 0.986 52 D CA 1.010 54.927 54.000 -0.139 0.000 0.847 52 D CB 0.453 41.210 40.800 -0.071 0.000 0.942 52 D HN 0.309 nan 8.370 nan 0.000 0.467 53 V N -0.733 119.089 119.914 -0.153 0.000 3.058 53 V HA 0.362 4.407 4.120 -0.125 0.000 0.233 53 V C 1.210 177.244 176.094 -0.100 0.000 1.255 53 V CA 0.573 62.804 62.300 -0.115 0.000 1.267 53 V CB -0.042 31.716 31.823 -0.108 0.000 1.049 53 V HN 0.286 nan 8.190 nan 0.000 0.486 54 A N 1.517 124.276 122.820 -0.102 0.000 5.483 54 A HA -0.394 3.851 4.320 -0.125 0.000 0.309 54 A C 1.509 179.153 177.584 0.099 0.000 1.898 54 A CA 2.538 54.596 52.037 0.036 0.000 0.716 54 A CB -2.154 16.822 19.000 -0.040 0.000 1.309 54 A HN 1.242 nan 8.150 nan 0.000 0.380 55 T N -2.388 112.245 114.554 0.132 0.000 3.188 55 T HA 0.416 4.691 4.350 -0.125 0.000 0.250 55 T C 0.390 175.119 174.700 0.049 0.000 1.077 55 T CA 1.462 63.633 62.100 0.119 0.000 0.967 55 T CB 0.004 68.922 68.868 0.084 0.000 1.006 55 T HN 1.843 nan 8.240 nan 0.000 0.552 56 D N 0.583 121.006 120.400 0.037 0.000 2.751 56 D HA -0.180 4.385 4.640 -0.125 0.000 0.233 56 D C 0.884 177.226 176.300 0.070 0.000 1.149 56 D CA 0.794 54.819 54.000 0.041 0.000 0.682 56 D CB -1.601 39.212 40.800 0.022 0.000 1.068 56 D HN 0.446 nan 8.370 nan 0.000 0.429 57 S N -1.323 114.428 115.700 0.085 0.000 2.515 57 S HA -0.086 4.309 4.470 -0.125 0.000 0.231 57 S C 1.303 176.028 174.600 0.208 0.000 0.987 57 S CA 0.555 58.822 58.200 0.112 0.000 0.936 57 S CB -0.157 63.102 63.200 0.098 0.000 0.766 57 S HN 0.615 nan 8.310 nan 0.000 0.528 58 Y N 2.967 123.321 120.300 0.089 0.000 2.184 58 Y HA -0.063 4.411 4.550 -0.125 0.000 0.290 58 Y C 1.991 178.036 175.900 0.242 0.000 1.129 58 Y CA 1.404 59.555 58.100 0.085 0.000 1.144 58 Y CB -0.206 38.185 38.460 -0.115 0.000 0.995 58 Y HN 0.185 nan 8.280 nan 0.000 0.513 59 N N 0.401 119.274 118.700 0.287 0.000 2.216 59 N HA -0.066 4.599 4.740 -0.125 0.000 0.183 59 N C 0.901 176.461 175.510 0.082 0.000 1.017 59 N CA 1.182 54.354 53.050 0.203 0.000 0.861 59 N CB -0.229 38.345 38.487 0.144 0.000 0.986 59 N HN 0.389 nan 8.380 nan 0.000 0.428 60 R N 1.201 121.721 120.500 0.032 0.000 2.568 60 R HA 0.096 4.361 4.340 -0.125 0.000 0.288 60 R C 1.447 177.647 176.300 -0.166 0.000 1.077 60 R CA -0.336 55.695 56.100 -0.114 0.000 1.102 60 R CB -0.285 29.965 30.300 -0.083 0.000 1.278 60 R HN 0.434 nan 8.270 nan 0.000 0.560 61 W N 0.809 122.049 121.300 -0.099 0.000 2.342 61 W HA -0.198 4.388 4.660 -0.124 0.000 0.297 61 W C 1.198 177.610 176.519 -0.178 0.000 1.213 61 W CA 0.740 57.997 57.345 -0.146 0.000 1.251 61 W CB -0.617 28.721 29.460 -0.203 0.000 1.136 61 W HN 0.112 nan 8.180 nan 0.000 0.526 62 R N 1.398 121.079 120.500 -1.364 0.000 2.075 62 R HA -0.188 4.077 4.340 -0.125 0.000 0.232 62 R C 2.490 178.453 176.300 -0.562 0.000 1.126 62 R CA 2.016 57.387 56.100 -1.215 0.000 0.963 62 R CB -0.543 28.894 30.300 -1.438 0.000 0.858 62 R HN 0.320 nan 8.270 nan 0.000 0.435 63 E N 0.180 120.107 120.200 -0.454 0.000 2.110 63 E HA -0.204 4.071 4.350 -0.125 0.000 0.193 63 E C 1.000 177.436 176.600 -0.272 0.000 0.988 63 E CA 1.631 57.847 56.400 -0.306 0.000 0.804 63 E CB 0.037 29.590 29.700 -0.244 0.000 0.745 63 E HN 0.291 nan 8.360 nan 0.000 0.458 64 D N 0.082 120.331 120.400 -0.252 0.000 2.117 64 D HA -0.129 4.436 4.640 -0.125 0.000 0.197 64 D C 2.037 178.151 176.300 -0.310 0.000 0.987 64 D CA 0.938 54.788 54.000 -0.250 0.000 0.829 64 D CB -0.124 40.566 40.800 -0.184 0.000 0.961 64 D HN 0.103 nan 8.370 nan 0.000 0.460 65 V N 0.715 120.468 119.914 -0.268 0.000 2.343 65 V HA -0.243 3.802 4.120 -0.125 0.000 0.247 65 V C 2.382 178.335 176.094 -0.234 0.000 1.051 65 V CA 1.566 63.718 62.300 -0.247 0.000 1.036 65 V CB -0.470 31.281 31.823 -0.119 0.000 0.654 65 V HN 0.204 nan 8.190 nan 0.000 0.451 66 Q N -0.790 118.868 119.800 -0.238 0.000 2.124 66 Q HA -0.203 4.062 4.340 -0.125 0.000 0.202 66 Q C 2.226 178.073 176.000 -0.254 0.000 0.977 66 Q CA 1.572 57.247 55.803 -0.213 0.000 0.850 66 Q CB -0.266 28.347 28.738 -0.208 0.000 0.901 66 Q HN 0.539 nan 8.270 nan 0.000 0.429 67 L N 0.443 121.471 121.223 -0.326 0.000 2.027 67 L HA -0.158 4.107 4.340 -0.125 0.000 0.206 67 L C 1.890 178.409 176.870 -0.585 0.000 1.074 67 L CA 1.566 56.111 54.840 -0.491 0.000 0.745 67 L CB -0.380 41.385 42.059 -0.490 0.000 0.898 67 L HN 0.189 nan 8.230 nan 0.000 0.433 68 L N -0.393 120.595 121.223 -0.392 0.000 2.042 68 L HA -0.249 4.016 4.340 -0.125 0.000 0.210 68 L C 2.629 179.424 176.870 -0.125 0.000 1.076 68 L CA 1.676 56.381 54.840 -0.225 0.000 0.749 68 L CB -0.643 41.253 42.059 -0.272 0.000 0.893 68 L HN 0.270 nan 8.230 nan 0.000 0.432 69 K N 0.444 120.757 120.400 -0.145 0.000 2.057 69 K HA -0.160 4.085 4.320 -0.125 0.000 0.207 69 K C 2.269 178.852 176.600 -0.030 0.000 1.049 69 K CA 1.855 58.098 56.287 -0.073 0.000 0.931 69 K CB -0.436 32.016 32.500 -0.080 0.000 0.714 69 K HN 0.352 nan 8.250 nan 0.000 0.440 70 S N -0.825 114.819 115.700 -0.093 0.000 2.419 70 S HA -0.134 4.261 4.470 -0.125 0.000 0.233 70 S C 1.632 176.326 174.600 0.157 0.000 1.016 70 S CA 0.698 58.880 58.200 -0.029 0.000 0.974 70 S CB -0.569 62.555 63.200 -0.127 0.000 0.786 70 S HN 0.296 nan 8.310 nan 0.000 0.492 71 Y N 2.012 122.361 120.300 0.081 0.000 2.546 71 Y HA 0.349 4.824 4.550 -0.125 0.000 0.287 71 Y C 2.106 178.168 175.900 0.269 0.000 1.158 71 Y CA -0.825 57.394 58.100 0.197 0.000 1.307 71 Y CB -0.944 37.673 38.460 0.262 0.000 1.036 71 Y HN 0.450 nan 8.280 nan 0.000 0.532 72 G N 0.548 109.524 108.800 0.294 0.000 2.160 72 G HA2 -0.263 3.622 3.960 -0.125 0.000 0.251 72 G HA3 -0.263 3.622 3.960 -0.125 0.000 0.251 72 G C 0.347 175.341 174.900 0.157 0.000 1.008 72 G CA 0.232 45.484 45.100 0.253 0.000 0.724 72 G HN 0.419 nan 8.290 nan 0.000 0.514 73 V N -2.771 117.035 119.914 -0.180 0.000 3.139 73 V HA 0.519 4.564 4.120 -0.125 0.000 0.307 73 V C 1.349 177.135 176.094 -0.513 0.000 1.095 73 V CA 0.928 62.707 62.300 -0.869 0.000 1.160 73 V CB 1.066 32.434 31.823 -0.758 0.000 1.003 73 V HN 0.260 nan 8.190 nan 0.000 0.489 74 K N 2.226 122.210 120.400 -0.692 0.000 2.334 74 K HA 0.577 4.823 4.320 -0.125 0.000 0.195 74 K C 0.455 176.944 176.600 -0.184 0.000 1.045 74 K CA 0.844 56.965 56.287 -0.275 0.000 1.004 74 K CB 0.888 33.296 32.500 -0.155 0.000 0.837 74 K HN 0.975 nan 8.250 nan 0.000 0.510 75 A N 0.474 123.126 122.820 -0.279 0.000 2.594 75 A HA 0.563 4.808 4.320 -0.125 0.000 0.291 75 A C -2.161 175.545 177.584 0.203 0.000 1.105 75 A CA -0.588 51.460 52.037 0.020 0.000 0.694 75 A CB 1.168 20.185 19.000 0.028 0.000 1.291 75 A HN 0.123 nan 8.150 nan 0.000 0.410 76 Y N 0.840 121.296 120.300 0.261 0.000 2.354 76 Y HA 0.620 5.097 4.550 -0.123 0.000 0.330 76 Y C -0.365 175.728 175.900 0.322 0.000 1.011 76 Y CA -0.790 57.484 58.100 0.290 0.000 1.099 76 Y CB 1.403 39.987 38.460 0.206 0.000 1.179 76 Y HN 0.817 nan 8.280 nan 0.000 0.442 77 R N 7.257 127.649 120.500 -0.180 0.000 2.294 77 R HA 0.625 4.891 4.340 -0.125 0.000 0.319 77 R C -1.703 174.284 176.300 -0.521 0.000 0.984 77 R CA -0.334 55.485 56.100 -0.468 0.000 0.861 77 R CB 0.500 30.333 30.300 -0.779 0.000 1.104 77 R HN 0.621 nan 8.270 nan 0.000 0.451 78 F N 0.568 120.171 119.950 -0.577 0.000 2.685 78 F HA 0.607 5.061 4.527 -0.121 0.000 0.315 78 F C -1.105 174.574 175.800 -0.201 0.000 1.126 78 F CA -1.097 56.645 58.000 -0.430 0.000 0.950 78 F CB 1.372 40.045 39.000 -0.545 0.000 1.360 78 F HN 0.441 nan 8.300 nan 0.000 0.469 79 S N 1.330 117.036 115.700 0.010 0.000 2.648 79 S HA 0.817 5.213 4.470 -0.125 0.000 0.305 79 S C -1.203 173.408 174.600 0.018 0.000 1.094 79 S CA -0.842 57.331 58.200 -0.046 0.000 0.983 79 S CB 1.620 64.868 63.200 0.080 0.000 1.101 79 S HN 0.816 nan 8.310 nan 0.000 0.514 80 L N 2.147 123.322 121.223 -0.080 0.000 2.295 80 L HA 0.498 4.763 4.340 -0.125 0.000 0.285 80 L C 0.437 177.412 176.870 0.175 0.000 1.035 80 L CA -0.688 54.020 54.840 -0.220 0.000 0.806 80 L CB 1.802 43.700 42.059 -0.267 0.000 1.214 80 L HN 0.819 nan 8.230 nan 0.000 0.426 81 S N 2.536 118.439 115.700 0.339 0.000 2.405 81 S HA 0.002 4.397 4.470 -0.125 0.000 0.291 81 S C 0.824 175.698 174.600 0.456 0.000 1.137 81 S CA -0.479 57.972 58.200 0.418 0.000 1.061 81 S CB 0.128 63.586 63.200 0.430 0.000 1.001 81 S HN 0.679 nan 8.310 nan 0.000 0.507 82 W N 4.809 126.198 121.300 0.149 0.000 2.305 82 W HA -0.192 4.395 4.660 -0.123 0.000 0.308 82 W C 2.090 178.596 176.519 -0.023 0.000 1.226 82 W CA 2.070 59.334 57.345 -0.135 0.000 1.253 82 W CB -1.214 28.022 29.460 -0.372 0.000 1.146 82 W HN 0.843 nan 8.180 nan 0.000 0.507 83 S N -0.098 115.754 115.700 0.252 0.000 2.660 83 S HA 0.024 4.419 4.470 -0.125 0.000 0.228 83 S C 1.657 176.358 174.600 0.169 0.000 0.966 83 S CA 0.483 58.757 58.200 0.123 0.000 0.940 83 S CB -0.281 62.937 63.200 0.030 0.000 0.773 83 S HN 0.341 nan 8.310 nan 0.000 0.535 84 R N -0.186 120.476 120.500 0.269 0.000 2.225 84 R HA 0.418 4.683 4.340 -0.125 0.000 0.194 84 R C 1.621 178.104 176.300 0.305 0.000 0.957 84 R CA 0.487 56.739 56.100 0.255 0.000 1.042 84 R CB -0.046 30.456 30.300 0.338 0.000 1.004 84 R HN 0.455 nan 8.270 nan 0.000 0.509 85 I N 0.210 121.010 120.570 0.384 0.000 2.556 85 I HA 0.022 4.117 4.170 -0.125 0.000 0.251 85 I C 0.663 176.952 176.117 0.288 0.000 1.105 85 I CA 0.927 62.455 61.300 0.380 0.000 1.436 85 I CB 0.479 38.776 38.000 0.496 0.000 1.139 85 I HN -0.061 nan 8.210 nan 0.000 0.438 86 I N 1.113 121.869 120.570 0.309 0.000 2.563 86 I HA 0.197 4.292 4.170 -0.125 0.000 0.276 86 I C -1.948 174.261 176.117 0.154 0.000 1.074 86 I CA -1.525 59.915 61.300 0.234 0.000 1.124 86 I CB 1.545 39.727 38.000 0.304 0.000 1.225 86 I HN -0.194 nan 8.210 nan 0.000 0.482 87 P HA -0.230 nan 4.420 nan 0.000 0.219 87 P C 1.159 178.438 177.300 -0.034 0.000 1.158 87 P CA 1.780 64.903 63.100 0.039 0.000 0.895 87 P CB 0.200 31.921 31.700 0.035 0.000 0.792 88 K N -2.700 117.678 120.400 -0.037 0.000 2.400 88 K HA 0.173 4.418 4.320 -0.125 0.000 0.194 88 K C 1.514 178.012 176.600 -0.171 0.000 1.033 88 K CA 0.720 56.950 56.287 -0.095 0.000 1.021 88 K CB -0.176 32.290 32.500 -0.056 0.000 0.808 88 K HN 0.193 nan 8.250 nan 0.000 0.505 89 G N 1.037 109.759 108.800 -0.129 0.000 2.320 89 G HA2 -0.276 3.609 3.960 -0.125 0.000 0.242 89 G HA3 -0.276 3.609 3.960 -0.125 0.000 0.242 89 G C 0.496 175.474 174.900 0.130 0.000 1.033 89 G CA 0.042 45.028 45.100 -0.190 0.000 0.620 89 G HN 0.511 nan 8.290 nan 0.000 0.517 90 G N -0.130 108.716 108.800 0.076 0.000 2.572 90 G HA2 0.511 4.396 3.960 -0.125 0.000 0.261 90 G HA3 0.511 4.396 3.960 -0.125 0.000 0.261 90 G C 1.031 176.023 174.900 0.153 0.000 1.197 90 G CA 0.394 45.581 45.100 0.145 0.000 0.870 90 G HN 0.921 nan 8.290 nan 0.000 0.548 91 R N -0.703 119.879 120.500 0.137 0.000 2.237 91 R HA 0.004 4.269 4.340 -0.125 0.000 0.219 91 R C 1.056 177.397 176.300 0.068 0.000 1.080 91 R CA 1.483 57.641 56.100 0.097 0.000 0.995 91 R CB -0.056 30.286 30.300 0.070 0.000 0.875 91 R HN 0.237 nan 8.270 nan 0.000 0.462 92 S N 0.131 115.870 115.700 0.064 0.000 2.578 92 S HA 0.134 4.530 4.470 -0.125 0.000 0.231 92 S C -0.571 174.056 174.600 0.045 0.000 0.994 92 S CA -0.523 57.704 58.200 0.046 0.000 0.956 92 S CB 0.428 63.650 63.200 0.036 0.000 0.870 92 S HN 0.264 nan 8.310 nan 0.000 0.494 93 D N 2.979 123.413 120.400 0.056 0.000 2.312 93 D HA 0.321 4.886 4.640 -0.125 0.000 0.248 93 D C -2.551 173.781 176.300 0.053 0.000 1.086 93 D CA -1.569 52.459 54.000 0.047 0.000 0.948 93 D CB 0.427 41.253 40.800 0.044 0.000 1.162 93 D HN 0.001 nan 8.370 nan 0.000 0.446 94 P HA 0.027 nan 4.420 nan 0.000 0.265 94 P C -0.465 176.874 177.300 0.066 0.000 1.193 94 P CA -0.095 63.034 63.100 0.047 0.000 0.765 94 P CB 0.585 32.308 31.700 0.038 0.000 0.823 95 V N 3.550 123.505 119.914 0.068 0.000 2.607 95 V HA 0.169 4.214 4.120 -0.125 0.000 0.289 95 V C 0.660 176.804 176.094 0.085 0.000 1.053 95 V CA -0.231 62.120 62.300 0.086 0.000 0.996 95 V CB 1.087 32.952 31.823 0.070 0.000 0.995 95 V HN 0.509 nan 8.190 nan 0.000 0.476 96 N N 3.183 121.950 118.700 0.111 0.000 2.589 96 N HA 0.315 4.980 4.740 -0.125 0.000 0.232 96 N C 1.096 176.677 175.510 0.119 0.000 1.015 96 N CA 0.373 53.487 53.050 0.108 0.000 0.931 96 N CB 1.347 39.906 38.487 0.120 0.000 1.150 96 N HN 0.696 nan 8.380 nan 0.000 0.512 97 G N 2.312 111.167 108.800 0.092 0.000 2.442 97 G HA2 -0.265 3.620 3.960 -0.125 0.000 0.219 97 G HA3 -0.265 3.620 3.960 -0.125 0.000 0.219 97 G C 1.313 176.277 174.900 0.108 0.000 1.141 97 G CA 0.936 46.090 45.100 0.090 0.000 0.763 97 G HN 0.641 nan 8.290 nan 0.000 0.554 98 A N 0.776 123.657 122.820 0.103 0.000 1.933 98 A HA 0.180 4.425 4.320 -0.125 0.000 0.218 98 A C 2.688 180.362 177.584 0.150 0.000 1.175 98 A CA 2.041 54.144 52.037 0.110 0.000 0.628 98 A CB -0.939 18.117 19.000 0.094 0.000 0.814 98 A HN 0.503 nan 8.150 nan 0.000 0.444 99 G N -0.066 108.838 108.800 0.172 0.000 2.402 99 G HA2 -0.143 3.742 3.960 -0.125 0.000 0.216 99 G HA3 -0.143 3.742 3.960 -0.125 0.000 0.216 99 G C 1.526 176.623 174.900 0.328 0.000 1.162 99 G CA 1.035 46.270 45.100 0.224 0.000 0.777 99 G HN 0.462 nan 8.290 nan 0.000 0.539 100 I N 0.415 121.188 120.570 0.339 0.000 2.226 100 I HA -0.149 3.946 4.170 -0.125 0.000 0.245 100 I C 2.697 179.053 176.117 0.399 0.000 1.100 100 I CA 1.415 62.983 61.300 0.448 0.000 1.374 100 I CB -0.162 37.975 38.000 0.228 0.000 1.057 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 K N 0.321 120.850 120.400 0.215 0.000 2.097 101 K HA -0.285 3.960 4.320 -0.125 0.000 0.206 101 K C 2.226 178.832 176.600 0.010 0.000 1.049 101 K CA 1.690 58.049 56.287 0.120 0.000 0.933 101 K CB -0.180 32.362 32.500 0.070 0.000 0.717 101 K HN 0.343 nan 8.250 nan 0.000 0.442 102 H N -0.757 118.239 119.070 -0.124 0.000 2.290 102 H HA -0.186 4.295 4.556 -0.125 0.000 0.298 102 H C 1.505 176.543 175.328 -0.484 0.000 1.087 102 H CA 2.398 58.193 56.048 -0.422 0.000 1.291 102 H CB -0.223 29.230 29.762 -0.515 0.000 1.369 102 H HN 0.243 nan 8.280 nan 0.000 0.492 103 Y N -0.067 120.169 120.300 -0.107 0.000 2.293 103 Y HA -0.075 4.402 4.550 -0.122 0.000 0.291 103 Y C 2.805 178.521 175.900 -0.307 0.000 1.137 103 Y CA 1.269 59.206 58.100 -0.271 0.000 1.202 103 Y CB -0.393 37.940 38.460 -0.213 0.000 0.990 103 Y HN 0.157 nan 8.280 nan 0.000 0.537 104 R N 0.167 120.758 120.500 0.152 0.000 2.073 104 R HA -0.123 4.142 4.340 -0.125 0.000 0.234 104 R C 2.049 178.314 176.300 -0.058 0.000 1.134 104 R CA 2.301 58.520 56.100 0.199 0.000 0.952 104 R CB -1.027 29.448 30.300 0.291 0.000 0.850 104 R HN 0.183 nan 8.270 nan 0.000 0.433 105 T N 1.351 115.764 114.554 -0.234 0.000 2.788 105 T HA -0.108 4.167 4.350 -0.125 0.000 0.268 105 T C 1.698 176.070 174.700 -0.545 0.000 1.044 105 T CA 1.347 63.222 62.100 -0.375 0.000 1.139 105 T CB -0.275 68.279 68.868 -0.524 0.000 0.867 105 T HN 0.256 nan 8.240 nan 0.000 0.454 106 L N 0.427 121.184 121.223 -0.777 0.000 2.017 106 L HA -0.040 4.225 4.340 -0.125 0.000 0.208 106 L C 2.280 178.997 176.870 -0.255 0.000 1.073 106 L CA 1.515 55.963 54.840 -0.653 0.000 0.745 106 L CB -0.298 41.330 42.059 -0.718 0.000 0.894 106 L HN 0.248 nan 8.230 nan 0.000 0.432 107 I N -0.047 120.414 120.570 -0.182 0.000 2.286 107 I HA -0.306 3.789 4.170 -0.125 0.000 0.248 107 I C 2.356 178.470 176.117 -0.005 0.000 1.115 107 I CA 1.439 62.718 61.300 -0.035 0.000 1.392 107 I CB -0.292 37.708 38.000 -0.000 0.000 1.065 107 I HN 0.347 nan 8.210 nan 0.000 0.418 108 E N 0.255 120.442 120.200 -0.022 0.000 2.150 108 E HA -0.262 4.013 4.350 -0.125 0.000 0.193 108 E C 1.962 178.578 176.600 0.027 0.000 0.985 108 E CA 0.973 57.380 56.400 0.011 0.000 0.814 108 E CB -0.004 29.701 29.700 0.008 0.000 0.752 108 E HN 0.329 nan 8.360 nan 0.000 0.466 109 E N 0.976 121.198 120.200 0.036 0.000 2.107 109 E HA -0.108 4.168 4.350 -0.125 0.000 0.191 109 E C 1.886 178.519 176.600 0.055 0.000 0.982 109 E CA 0.716 57.172 56.400 0.092 0.000 0.809 109 E CB -0.080 29.772 29.700 0.253 0.000 0.756 109 E HN 0.186 nan 8.360 nan 0.000 0.459 110 L N -0.592 120.658 121.223 0.045 0.000 2.046 110 L HA -0.177 4.088 4.340 -0.125 0.000 0.208 110 L C 2.374 179.271 176.870 0.045 0.000 1.077 110 L CA 0.912 55.782 54.840 0.049 0.000 0.747 110 L CB -0.498 41.617 42.059 0.093 0.000 0.896 110 L HN 0.083 nan 8.230 nan 0.000 0.432 111 V N -0.029 119.911 119.914 0.044 0.000 2.343 111 V HA -0.301 3.744 4.120 -0.125 0.000 0.247 111 V C 2.448 178.561 176.094 0.032 0.000 1.051 111 V CA 1.815 64.138 62.300 0.039 0.000 1.036 111 V CB -0.533 31.313 31.823 0.038 0.000 0.654 111 V HN 0.425 nan 8.190 nan 0.000 0.451 112 K N -0.305 120.113 120.400 0.031 0.000 2.147 112 K HA -0.140 4.105 4.320 -0.125 0.000 0.205 112 K C 1.940 178.550 176.600 0.017 0.000 1.049 112 K CA 1.143 57.445 56.287 0.025 0.000 0.936 112 K CB -0.101 32.416 32.500 0.027 0.000 0.722 112 K HN 0.437 nan 8.250 nan 0.000 0.446 113 E N -0.513 119.696 120.200 0.014 0.000 2.478 113 E HA 0.004 4.279 4.350 -0.125 0.000 0.194 113 E C 0.879 177.485 176.600 0.009 0.000 1.045 113 E CA 0.565 56.967 56.400 0.003 0.000 0.868 113 E CB 0.708 30.400 29.700 -0.013 0.000 0.885 113 E HN 0.482 nan 8.360 nan 0.000 0.505 114 G N 1.934 110.745 108.800 0.019 0.000 2.137 114 G HA2 -0.274 3.611 3.960 -0.125 0.000 0.237 114 G HA3 -0.274 3.611 3.960 -0.125 0.000 0.237 114 G C 0.213 175.128 174.900 0.025 0.000 1.002 114 G CA 0.130 45.245 45.100 0.024 0.000 0.702 114 G HN 0.233 nan 8.290 nan 0.000 0.515 115 I N 1.477 122.066 120.570 0.032 0.000 2.336 115 I HA 0.296 4.392 4.170 -0.125 0.000 0.292 115 I C 0.581 176.754 176.117 0.094 0.000 0.991 115 I CA -0.635 60.692 61.300 0.045 0.000 1.227 115 I CB 1.633 39.658 38.000 0.041 0.000 1.366 115 I HN 0.002 nan 8.210 nan 0.000 0.466 116 T N 8.142 122.768 114.554 0.119 0.000 2.779 116 T HA 0.201 4.476 4.350 -0.125 0.000 0.296 116 T C -2.308 172.549 174.700 0.260 0.000 0.938 116 T CA -0.939 61.259 62.100 0.164 0.000 1.119 116 T CB 0.308 69.307 68.868 0.218 0.000 0.891 116 T HN 0.379 nan 8.240 nan 0.000 0.526 117 P HA 0.355 nan 4.420 nan 0.000 0.286 117 P C -1.091 176.175 177.300 -0.057 0.000 1.269 117 P CA -0.555 62.638 63.100 0.156 0.000 0.787 117 P CB 0.539 32.305 31.700 0.109 0.000 0.920 118 F N 2.467 122.236 119.950 -0.301 0.000 2.403 118 F HA 0.241 4.694 4.527 -0.124 0.000 0.355 118 F C 0.107 175.485 175.800 -0.703 0.000 1.119 118 F CA -0.727 56.991 58.000 -0.470 0.000 1.007 118 F CB 1.579 40.288 39.000 -0.485 0.000 1.194 118 F HN 0.003 nan 8.300 nan 0.000 0.443 119 V N 3.133 122.625 119.914 -0.703 0.000 2.370 119 V HA 0.362 4.408 4.120 -0.125 0.000 0.283 119 V C 0.025 175.899 176.094 -0.366 0.000 1.023 119 V CA -0.688 61.122 62.300 -0.817 0.000 0.857 119 V CB 1.501 32.743 31.823 -0.969 0.000 0.985 119 V HN 0.676 nan 8.190 nan 0.000 0.443 120 T N 6.500 120.862 114.554 -0.319 0.000 2.743 120 T HA 0.395 4.670 4.350 -0.125 0.000 0.293 120 T C 1.295 175.985 174.700 -0.017 0.000 0.945 120 T CA -0.283 61.771 62.100 -0.078 0.000 1.030 120 T CB 1.062 69.930 68.868 0.001 0.000 0.912 120 T HN 0.424 nan 8.240 nan 0.000 0.483 121 L N 2.064 123.318 121.223 0.052 0.000 2.072 121 L HA 0.090 4.355 4.340 -0.125 0.000 0.205 121 L C 0.453 177.530 176.870 0.346 0.000 1.079 121 L CA 1.095 55.975 54.840 0.066 0.000 0.752 121 L CB -0.063 41.922 42.059 -0.123 0.000 0.906 121 L HN 0.598 nan 8.230 nan 0.000 0.436 122 Y N -0.633 119.754 120.300 0.145 0.000 2.363 122 Y HA 0.289 4.766 4.550 -0.122 0.000 0.325 122 Y C -0.391 175.677 175.900 0.280 0.000 0.984 122 Y CA -0.927 57.337 58.100 0.274 0.000 1.248 122 Y CB 0.628 39.163 38.460 0.125 0.000 1.116 122 Y HN 0.001 nan 8.280 nan 0.000 0.470 123 H N 6.429 125.386 119.070 -0.187 0.000 2.412 123 H HA 0.201 4.683 4.556 -0.123 0.000 0.239 123 H C -0.731 174.360 175.328 -0.396 0.000 1.388 123 H CA -0.176 55.685 56.048 -0.312 0.000 1.148 123 H CB -0.010 29.607 29.762 -0.240 0.000 1.637 123 H HN 0.857 nan 8.280 nan 0.000 0.542 124 W N -0.120 120.798 121.300 -0.638 0.000 1.628 124 W HA -0.245 4.338 4.660 -0.128 0.000 0.245 124 W C -0.192 176.302 176.519 -0.042 0.000 0.995 124 W CA 0.805 57.946 57.345 -0.341 0.000 0.424 124 W CB -2.168 27.197 29.460 -0.158 0.000 2.004 124 W HN 0.583 nan 8.180 nan 0.000 1.271 125 D N 1.166 121.629 120.400 0.103 0.000 2.896 125 D HA 0.394 4.959 4.640 -0.125 0.000 0.240 125 D C 0.336 176.818 176.300 0.303 0.000 1.193 125 D CA -0.334 53.835 54.000 0.282 0.000 0.983 125 D CB -0.561 40.404 40.800 0.275 0.000 1.074 125 D HN 0.120 nan 8.370 nan 0.000 0.496 126 L N 0.759 122.241 121.223 0.432 0.000 2.490 126 L HA 0.230 4.495 4.340 -0.125 0.000 0.274 126 L C -2.382 174.412 176.870 -0.127 0.000 1.201 126 L CA -1.109 53.879 54.840 0.247 0.000 0.869 126 L CB 0.288 42.466 42.059 0.198 0.000 1.123 126 L HN -0.024 nan 8.230 nan 0.000 0.484 127 P HA 0.006 nan 4.420 nan 0.000 0.264 127 P C -0.327 176.784 177.300 -0.314 0.000 1.193 127 P CA 0.044 62.913 63.100 -0.384 0.000 0.763 127 P CB 0.771 32.107 31.700 -0.605 0.000 0.810 128 Q N 5.064 124.747 119.800 -0.196 0.000 2.181 128 Q HA -0.222 4.043 4.340 -0.125 0.000 0.205 128 Q C 1.866 177.739 176.000 -0.212 0.000 0.980 128 Q CA 2.396 58.096 55.803 -0.172 0.000 0.862 128 Q CB -1.088 27.587 28.738 -0.105 0.000 0.905 128 Q HN 0.493 nan 8.270 nan 0.000 0.429 129 A N 0.147 122.835 122.820 -0.219 0.000 1.978 129 A HA -0.147 4.098 4.320 -0.125 0.000 0.220 129 A C 2.037 179.426 177.584 -0.326 0.000 1.170 129 A CA 1.522 53.428 52.037 -0.218 0.000 0.636 129 A CB -0.703 18.192 19.000 -0.175 0.000 0.810 129 A HN 0.480 nan 8.150 nan 0.000 0.448 130 L N -0.986 119.960 121.223 -0.462 0.000 2.217 130 L HA -0.114 4.151 4.340 -0.125 0.000 0.211 130 L C 2.256 178.653 176.870 -0.789 0.000 1.107 130 L CA 1.335 55.722 54.840 -0.754 0.000 0.783 130 L CB -0.505 41.073 42.059 -0.803 0.000 0.919 130 L HN 0.348 nan 8.230 nan 0.000 0.442 131 D N 0.288 120.403 120.400 -0.475 0.000 2.123 131 D HA -0.185 4.381 4.640 -0.125 0.000 0.200 131 D C 1.758 177.916 176.300 -0.237 0.000 0.976 131 D CA 1.155 54.965 54.000 -0.316 0.000 0.831 131 D CB 0.137 40.817 40.800 -0.200 0.000 0.974 131 D HN 0.167 nan 8.370 nan 0.000 0.469 132 D N -0.314 119.957 120.400 -0.215 0.000 2.144 132 D HA -0.111 4.454 4.640 -0.125 0.000 0.200 132 D C 2.070 178.285 176.300 -0.142 0.000 0.978 132 D CA 0.454 54.370 54.000 -0.139 0.000 0.833 132 D CB -0.103 40.630 40.800 -0.112 0.000 0.961 132 D HN 0.247 nan 8.370 nan 0.000 0.470 133 R N -0.006 120.356 120.500 -0.231 0.000 2.066 133 R HA -0.157 4.108 4.340 -0.125 0.000 0.232 133 R C 1.162 177.441 176.300 -0.035 0.000 1.131 133 R CA 1.397 57.405 56.100 -0.153 0.000 0.955 133 R CB 0.096 30.283 30.300 -0.188 0.000 0.851 133 R HN 0.388 nan 8.270 nan 0.000 0.432 134 Y N -4.691 115.574 120.300 -0.059 0.000 2.890 134 Y HA 0.452 4.928 4.550 -0.123 0.000 0.266 134 Y C 0.414 176.297 175.900 -0.029 0.000 1.090 134 Y CA -0.221 57.854 58.100 -0.041 0.000 1.258 134 Y CB 0.477 38.907 38.460 -0.049 0.000 1.346 134 Y HN 0.144 nan 8.280 nan 0.000 0.578 135 G N 0.655 109.418 108.800 -0.062 0.000 2.137 135 G HA2 0.060 3.945 3.960 -0.125 0.000 0.237 135 G HA3 0.060 3.945 3.960 -0.125 0.000 0.237 135 G C 1.162 176.061 174.900 -0.002 0.000 1.002 135 G CA 0.345 45.461 45.100 0.027 0.000 0.702 135 G HN 1.589 nan 8.290 nan 0.000 0.515 136 G N -0.414 108.231 108.800 -0.258 0.000 2.651 136 G HA2 -0.373 3.512 3.960 -0.125 0.000 0.315 136 G HA3 -0.373 3.512 3.960 -0.125 0.000 0.315 136 G C 1.091 175.948 174.900 -0.071 0.000 1.258 136 G CA 1.240 46.139 45.100 -0.335 0.000 1.002 136 G HN 1.162 nan 8.290 nan 0.000 0.551 137 W N 0.962 122.324 121.300 0.105 0.000 2.480 137 W HA 0.233 4.816 4.660 -0.128 0.000 0.257 137 W C 2.511 179.091 176.519 0.103 0.000 1.235 137 W CA 0.509 57.884 57.345 0.050 0.000 1.218 137 W CB -0.337 29.039 29.460 -0.140 0.000 1.131 137 W HN 0.300 nan 8.180 nan 0.000 0.606 138 L N 0.162 121.517 121.223 0.219 0.000 2.376 138 L HA -0.047 4.218 4.340 -0.125 0.000 0.219 138 L C 1.135 178.186 176.870 0.301 0.000 1.133 138 L CA 0.599 55.556 54.840 0.194 0.000 0.816 138 L CB -0.559 41.579 42.059 0.132 0.000 0.933 138 L HN -0.048 nan 8.230 nan 0.000 0.449 139 N N 0.802 119.649 118.700 0.246 0.000 2.501 139 N HA 0.037 4.702 4.740 -0.125 0.000 0.245 139 N C 0.708 176.125 175.510 -0.154 0.000 0.974 139 N CA -0.008 53.078 53.050 0.059 0.000 0.941 139 N CB 1.478 39.960 38.487 -0.007 0.000 1.122 139 N HN 0.066 nan 8.380 nan 0.000 0.507 140 K N 3.134 123.274 120.400 -0.434 0.000 1.988 140 K HA -0.226 4.019 4.320 -0.125 0.000 0.221 140 K C 0.790 177.189 176.600 -0.336 0.000 1.053 140 K CA 1.974 57.807 56.287 -0.756 0.000 0.959 140 K CB 0.213 32.310 32.500 -0.672 0.000 0.728 140 K HN 0.428 nan 8.250 nan 0.000 0.447 141 E N 0.456 120.507 120.200 -0.248 0.000 2.077 141 E HA -0.167 4.109 4.350 -0.125 0.000 0.193 141 E C 2.063 178.518 176.600 -0.242 0.000 0.989 141 E CA 1.372 57.652 56.400 -0.199 0.000 0.800 141 E CB -0.027 29.582 29.700 -0.152 0.000 0.746 141 E HN 0.328 nan 8.360 nan 0.000 0.452 142 E N 0.255 120.224 120.200 -0.386 0.000 2.047 142 E HA -0.089 4.186 4.350 -0.125 0.000 0.191 142 E C 2.098 178.436 176.600 -0.437 0.000 0.987 142 E CA 1.147 57.182 56.400 -0.608 0.000 0.799 142 E CB -0.429 28.437 29.700 -1.389 0.000 0.752 142 E HN 0.269 nan 8.360 nan 0.000 0.449 143 A N 1.348 123.987 122.820 -0.301 0.000 1.902 143 A HA -0.139 4.106 4.320 -0.125 0.000 0.217 143 A C 2.361 180.065 177.584 0.200 0.000 1.181 143 A CA 1.120 53.178 52.037 0.034 0.000 0.623 143 A CB -0.675 18.411 19.000 0.144 0.000 0.818 143 A HN 0.163 nan 8.150 nan 0.000 0.443 144 I N -0.666 119.965 120.570 0.101 0.000 2.179 144 I HA -0.320 3.775 4.170 -0.125 0.000 0.242 144 I C 2.835 178.996 176.117 0.073 0.000 1.088 144 I CA 1.623 62.992 61.300 0.115 0.000 1.357 144 I CB -0.469 37.476 38.000 -0.092 0.000 1.051 144 I HN 0.447 nan 8.210 nan 0.000 0.409 145 Q N 0.357 120.145 119.800 -0.020 0.000 2.084 145 Q HA -0.219 4.046 4.340 -0.125 0.000 0.202 145 Q C 1.806 177.853 176.000 0.079 0.000 0.978 145 Q CA 1.545 57.340 55.803 -0.014 0.000 0.844 145 Q CB -0.076 28.629 28.738 -0.055 0.000 0.898 145 Q HN 0.467 nan 8.270 nan 0.000 0.426 146 D N -0.074 120.419 120.400 0.155 0.000 2.144 146 D HA -0.122 4.443 4.640 -0.125 0.000 0.200 146 D C 1.487 178.019 176.300 0.385 0.000 0.978 146 D CA 0.720 54.894 54.000 0.290 0.000 0.833 146 D CB -0.183 40.843 40.800 0.376 0.000 0.961 146 D HN 0.117 nan 8.370 nan 0.000 0.470 147 F N 1.638 121.763 119.950 0.292 0.000 2.146 147 F HA -0.154 4.292 4.527 -0.134 0.000 0.298 147 F C 2.263 178.071 175.800 0.014 0.000 1.096 147 F CA 1.240 59.346 58.000 0.178 0.000 1.275 147 F CB -0.458 38.791 39.000 0.414 0.000 1.008 147 F HN -0.155 nan 8.300 nan 0.000 0.480 148 T N 0.463 115.025 114.554 0.012 0.000 2.746 148 T HA -0.230 4.045 4.350 -0.125 0.000 0.267 148 T C 2.027 176.590 174.700 -0.228 0.000 1.039 148 T CA 1.516 63.541 62.100 -0.126 0.000 1.142 148 T CB -0.578 68.305 68.868 0.025 0.000 0.866 148 T HN 0.419 nan 8.240 nan 0.000 0.444 149 N N 0.293 118.925 118.700 -0.113 0.000 2.120 149 N HA -0.146 4.519 4.740 -0.125 0.000 0.188 149 N C 1.853 177.243 175.510 -0.200 0.000 1.024 149 N CA 1.174 54.165 53.050 -0.099 0.000 0.852 149 N CB -0.255 38.239 38.487 0.010 0.000 1.003 149 N HN 0.597 nan 8.380 nan 0.000 0.424 150 Y N 1.182 121.229 120.300 -0.423 0.000 2.145 150 Y HA -0.155 4.320 4.550 -0.125 0.000 0.286 150 Y C 2.479 177.875 175.900 -0.840 0.000 1.145 150 Y CA 1.888 59.610 58.100 -0.630 0.000 1.148 150 Y CB -0.331 37.482 38.460 -1.078 0.000 0.981 150 Y HN 0.157 nan 8.280 nan 0.000 0.507 151 A N 0.821 122.880 122.820 -1.268 0.000 1.883 151 A HA -0.254 3.991 4.320 -0.125 0.000 0.217 151 A C 2.261 178.800 177.584 -1.742 0.000 1.186 151 A CA 2.055 53.084 52.037 -1.680 0.000 0.624 151 A CB -0.861 17.290 19.000 -1.415 0.000 0.822 151 A HN 0.571 nan 8.150 nan 0.000 0.444 152 K N -0.794 119.033 120.400 -0.955 0.000 2.032 152 K HA -0.180 4.065 4.320 -0.125 0.000 0.209 152 K C 1.911 178.177 176.600 -0.556 0.000 1.048 152 K CA 1.706 57.655 56.287 -0.563 0.000 0.927 152 K CB -0.325 32.088 32.500 -0.145 0.000 0.712 152 K HN 0.336 nan 8.250 nan 0.000 0.441 153 L N 1.113 122.049 121.223 -0.478 0.000 2.083 153 L HA -0.192 4.073 4.340 -0.125 0.000 0.209 153 L C 2.046 178.620 176.870 -0.493 0.000 1.083 153 L CA 1.686 56.314 54.840 -0.354 0.000 0.752 153 L CB -0.621 41.312 42.059 -0.210 0.000 0.899 153 L HN 0.325 nan 8.230 nan 0.000 0.433 154 C N -0.896 117.975 119.300 -0.716 0.000 2.446 154 C HA -0.095 4.290 4.460 -0.125 0.000 0.277 154 C C 2.487 177.206 174.990 -0.451 0.000 1.275 154 C CA 0.259 58.938 59.018 -0.564 0.000 1.727 154 C CB -1.241 26.098 27.740 -0.669 0.000 2.010 154 C HN 0.551 nan 8.230 nan 0.000 0.486 155 F N 1.679 121.158 119.950 -0.785 0.000 2.171 155 F HA -0.085 4.364 4.527 -0.130 0.000 0.300 155 F C 2.342 177.822 175.800 -0.534 0.000 1.090 155 F CA 1.206 58.680 58.000 -0.878 0.000 1.293 155 F CB -1.327 36.663 39.000 -1.683 0.000 1.013 155 F HN 0.393 nan 8.300 nan 0.000 0.486 156 E N -0.383 119.638 120.200 -0.298 0.000 2.107 156 E HA -0.113 4.162 4.350 -0.125 0.000 0.191 156 E C 2.255 178.781 176.600 -0.122 0.000 0.982 156 E CA 1.419 57.788 56.400 -0.051 0.000 0.809 156 E CB -0.266 29.429 29.700 -0.008 0.000 0.756 156 E HN 0.226 nan 8.360 nan 0.000 0.459 157 S N 0.017 115.498 115.700 -0.365 0.000 2.414 157 S HA -0.012 4.383 4.470 -0.125 0.000 0.227 157 S C 1.048 175.317 174.600 -0.551 0.000 1.022 157 S CA 0.840 58.666 58.200 -0.622 0.000 0.958 157 S CB 0.083 62.565 63.200 -1.197 0.000 0.797 157 S HN 0.205 nan 8.310 nan 0.000 0.493 158 F N -0.221 119.831 119.950 0.169 0.000 2.831 158 F HA 0.400 4.851 4.527 -0.127 0.000 0.334 158 F C 2.095 178.052 175.800 0.262 0.000 1.071 158 F CA -0.547 57.575 58.000 0.203 0.000 1.172 158 F CB -0.905 38.228 39.000 0.222 0.000 1.054 158 F HN 0.141 nan 8.300 nan 0.000 0.572 159 G N 1.098 110.191 108.800 0.489 0.000 2.499 159 G HA2 -0.266 3.619 3.960 -0.125 0.000 0.221 159 G HA3 -0.266 3.619 3.960 -0.125 0.000 0.221 159 G C 1.312 176.401 174.900 0.315 0.000 1.109 159 G CA 1.448 46.849 45.100 0.503 0.000 0.749 159 G HN 0.464 nan 8.290 nan 0.000 0.568 160 D N 0.063 120.600 120.400 0.228 0.000 2.363 160 D HA 0.005 4.570 4.640 -0.125 0.000 0.220 160 D C 1.995 178.371 176.300 0.126 0.000 0.994 160 D CA 0.267 54.363 54.000 0.159 0.000 0.890 160 D CB -0.072 40.803 40.800 0.126 0.000 0.906 160 D HN 0.447 nan 8.370 nan 0.000 0.530 161 L N -0.173 121.131 121.223 0.134 0.000 2.685 161 L HA 0.210 4.475 4.340 -0.125 0.000 0.235 161 L C 0.348 177.222 176.870 0.007 0.000 1.070 161 L CA -0.036 54.850 54.840 0.078 0.000 0.888 161 L CB 1.116 43.230 42.059 0.092 0.000 1.203 161 L HN -0.198 nan 8.230 nan 0.000 0.499 162 V N 0.756 120.657 119.914 -0.021 0.000 2.427 162 V HA 0.214 4.259 4.120 -0.125 0.000 0.286 162 V C 0.271 176.215 176.094 -0.251 0.000 1.034 162 V CA -0.134 61.990 62.300 -0.294 0.000 0.893 162 V CB 1.549 32.948 31.823 -0.708 0.000 0.982 162 V HN 0.290 nan 8.190 nan 0.000 0.452 163 Q N 2.700 122.292 119.800 -0.347 0.000 2.127 163 Q HA 0.335 4.600 4.340 -0.125 0.000 0.222 163 Q C -0.387 175.379 176.000 -0.390 0.000 0.794 163 Q CA -0.072 55.608 55.803 -0.205 0.000 1.010 163 Q CB 0.769 29.451 28.738 -0.092 0.000 1.170 163 Q HN 0.696 nan 8.270 nan 0.000 0.479 164 N N 0.172 118.408 118.700 -0.773 0.000 2.549 164 N HA 0.212 4.877 4.740 -0.125 0.000 0.281 164 N C -1.740 173.263 175.510 -0.844 0.000 1.084 164 N CA -0.154 52.341 53.050 -0.926 0.000 0.862 164 N CB 1.005 38.372 38.487 -1.867 0.000 1.333 164 N HN 0.044 nan 8.380 nan 0.000 0.523 165 W N 2.237 123.339 121.300 -0.330 0.000 2.666 165 W HA 0.630 5.218 4.660 -0.119 0.000 0.334 165 W C 0.142 176.630 176.519 -0.052 0.000 1.051 165 W CA -0.591 56.616 57.345 -0.231 0.000 1.224 165 W CB 1.475 30.751 29.460 -0.307 0.000 1.405 165 W HN 0.173 nan 8.180 nan 0.000 0.513 166 I N 2.500 123.197 120.570 0.211 0.000 2.447 166 I HA 0.165 4.260 4.170 -0.125 0.000 0.287 166 I C 1.191 177.385 176.117 0.128 0.000 1.023 166 I CA -0.478 60.913 61.300 0.152 0.000 1.083 166 I CB 2.217 40.292 38.000 0.125 0.000 1.245 166 I HN 0.639 nan 8.210 nan 0.000 0.434 167 T N 2.944 117.584 114.554 0.144 0.000 2.668 167 T HA 0.076 4.351 4.350 -0.125 0.000 0.258 167 T C 0.361 175.008 174.700 -0.089 0.000 1.051 167 T CA 1.130 63.318 62.100 0.147 0.000 1.155 167 T CB -0.085 69.037 68.868 0.423 0.000 0.864 167 T HN 0.215 nan 8.240 nan 0.000 0.413 168 F N 1.612 121.627 119.950 0.109 0.000 2.532 168 F HA 0.566 5.015 4.527 -0.131 0.000 0.321 168 F C -0.092 175.704 175.800 -0.007 0.000 1.089 168 F CA -1.464 56.573 58.000 0.062 0.000 0.926 168 F CB 1.683 40.606 39.000 -0.128 0.000 1.168 168 F HN 0.104 nan 8.300 nan 0.000 0.459 169 N N 1.819 120.632 118.700 0.188 0.000 2.437 169 N HA 0.227 4.892 4.740 -0.125 0.000 0.259 169 N C -1.189 174.416 175.510 0.157 0.000 0.983 169 N CA -0.193 52.843 53.050 -0.023 0.000 0.937 169 N CB 0.376 38.525 38.487 -0.563 0.000 1.122 169 N HN 0.638 nan 8.380 nan 0.000 0.499 170 E N 2.166 122.400 120.200 0.058 0.000 2.273 170 E HA -0.162 4.113 4.350 -0.125 0.000 0.177 170 E C -1.816 174.732 176.600 -0.087 0.000 1.511 170 E CA 0.073 56.502 56.400 0.048 0.000 0.675 170 E CB -0.532 29.312 29.700 0.240 0.000 1.094 170 E HN 0.676 nan 8.360 nan 0.000 0.348 171 P HA -0.205 nan 4.420 nan 0.000 0.222 171 P C 1.253 178.272 177.300 -0.469 0.000 1.147 171 P CA 1.109 63.854 63.100 -0.592 0.000 0.790 171 P CB -0.036 31.044 31.700 -1.035 0.000 0.780 172 W N 1.074 122.043 121.300 -0.552 0.000 2.358 172 W HA -0.168 4.415 4.660 -0.128 0.000 0.303 172 W C 2.026 178.432 176.519 -0.189 0.000 1.208 172 W CA 1.313 58.596 57.345 -0.104 0.000 1.274 172 W CB -0.808 28.653 29.460 0.001 0.000 1.138 172 W HN -0.310 nan 8.180 nan 0.000 0.515 173 V N 1.216 121.117 119.914 -0.021 0.000 2.307 173 V HA -0.317 3.728 4.120 -0.125 0.000 0.245 173 V C 2.224 177.952 176.094 -0.609 0.000 1.045 173 V CA 2.112 64.207 62.300 -0.342 0.000 1.024 173 V CB -0.938 30.702 31.823 -0.305 0.000 0.651 173 V HN 0.204 nan 8.190 nan 0.000 0.449 174 I N 1.092 121.321 120.570 -0.569 0.000 2.151 174 I HA -0.305 3.791 4.170 -0.125 0.000 0.243 174 I C 2.666 178.619 176.117 -0.274 0.000 1.080 174 I CA 2.135 63.164 61.300 -0.450 0.000 1.339 174 I CB -0.498 37.333 38.000 -0.280 0.000 1.039 174 I HN 0.519 nan 8.210 nan 0.000 0.409 175 S N 0.088 115.587 115.700 -0.335 0.000 2.336 175 S HA -0.066 4.329 4.470 -0.125 0.000 0.216 175 S C 1.993 176.309 174.600 -0.474 0.000 1.032 175 S CA 0.882 58.888 58.200 -0.325 0.000 0.973 175 S CB -0.879 62.111 63.200 -0.350 0.000 0.888 175 S HN 0.200 nan 8.310 nan 0.000 0.455 176 V N 2.360 121.811 119.914 -0.773 0.000 2.270 176 V HA -0.101 3.944 4.120 -0.125 0.000 0.245 176 V C 2.747 178.431 176.094 -0.683 0.000 1.043 176 V CA 1.899 63.667 62.300 -0.887 0.000 1.014 176 V CB -0.714 30.220 31.823 -1.482 0.000 0.645 176 V HN 0.467 nan 8.190 nan 0.000 0.447 177 M N 0.167 119.332 119.600 -0.726 0.000 2.288 177 M HA 0.073 4.478 4.480 -0.125 0.000 0.266 177 M C 2.196 178.204 176.300 -0.487 0.000 1.072 177 M CA 1.743 56.656 55.300 -0.646 0.000 1.132 177 M CB -1.357 30.659 32.600 -0.974 0.000 1.386 177 M HN 0.447 nan 8.290 nan 0.000 0.432 178 G N -1.832 106.683 108.800 -0.474 0.000 2.539 178 G HA2 -0.088 3.798 3.960 -0.125 0.000 0.215 178 G HA3 -0.088 3.798 3.960 -0.125 0.000 0.215 178 G C 0.915 175.329 174.900 -0.810 0.000 1.141 178 G CA 0.215 44.945 45.100 -0.617 0.000 0.806 178 G HN 0.438 nan 8.290 nan 0.000 0.533 179 Y N -0.865 119.227 120.300 -0.345 0.000 2.448 179 Y HA 0.298 4.775 4.550 -0.122 0.000 0.257 179 Y C 2.423 178.163 175.900 -0.268 0.000 1.089 179 Y CA -0.028 57.918 58.100 -0.256 0.000 1.245 179 Y CB 0.710 39.006 38.460 -0.273 0.000 1.282 179 Y HN 0.137 nan 8.280 nan 0.000 0.529 180 G N 1.039 109.693 108.800 -0.243 0.000 2.524 180 G HA2 -0.139 3.746 3.960 -0.125 0.000 0.210 180 G HA3 -0.139 3.746 3.960 -0.125 0.000 0.210 180 G C 1.085 175.865 174.900 -0.199 0.000 1.187 180 G CA 0.798 45.728 45.100 -0.282 0.000 0.825 180 G HN 0.404 nan 8.290 nan 0.000 0.558 181 N N -0.720 117.848 118.700 -0.221 0.000 2.184 181 N HA 0.256 4.921 4.740 -0.125 0.000 0.206 181 N C 1.395 176.835 175.510 -0.117 0.000 1.151 181 N CA 0.592 53.550 53.050 -0.153 0.000 0.878 181 N CB 0.197 38.589 38.487 -0.159 0.000 1.014 181 N HN 0.476 nan 8.380 nan 0.000 0.512 182 G N 0.877 109.589 108.800 -0.147 0.000 2.187 182 G HA2 -0.317 3.568 3.960 -0.125 0.000 0.261 182 G HA3 -0.317 3.568 3.960 -0.125 0.000 0.261 182 G C 0.732 175.639 174.900 0.012 0.000 1.000 182 G CA 0.803 45.850 45.100 -0.089 0.000 0.718 182 G HN 0.450 nan 8.290 nan 0.000 0.519 183 I N -1.161 119.381 120.570 -0.047 0.000 2.439 183 I HA 0.125 4.220 4.170 -0.125 0.000 0.251 183 I C 0.984 177.334 176.117 0.388 0.000 1.139 183 I CA 0.739 62.105 61.300 0.109 0.000 1.438 183 I CB -0.181 37.767 38.000 -0.087 0.000 1.085 183 I HN 0.095 nan 8.210 nan 0.000 0.427 184 F N 0.464 120.252 119.950 -0.271 0.000 2.594 184 F HA 0.607 5.059 4.527 -0.126 0.000 0.335 184 F C 0.693 175.551 175.800 -1.570 0.000 1.058 184 F CA -2.312 55.289 58.000 -0.665 0.000 0.981 184 F CB 0.696 39.485 39.000 -0.352 0.000 1.289 184 F HN -0.249 nan 8.300 nan 0.000 0.490 185 A N 2.838 124.276 122.820 -2.304 0.000 2.531 185 A HA 0.300 4.545 4.320 -0.125 0.000 0.236 185 A C -1.807 175.124 177.584 -1.088 0.000 1.062 185 A CA -0.709 50.114 52.037 -2.024 0.000 0.760 185 A CB -0.598 17.123 19.000 -2.130 0.000 0.995 185 A HN 0.499 nan 8.150 nan 0.000 0.501 186 P HA 0.124 nan 4.420 nan 0.000 0.255 186 P C 0.748 177.815 177.300 -0.387 0.000 1.357 186 P CA 0.891 63.575 63.100 -0.693 0.000 0.839 186 P CB -0.062 31.255 31.700 -0.639 0.000 1.356 187 G N 0.043 108.555 108.800 -0.480 0.000 2.176 187 G HA2 -0.227 3.658 3.960 -0.125 0.000 0.252 187 G HA3 -0.227 3.658 3.960 -0.125 0.000 0.252 187 G C -0.098 174.829 174.900 0.046 0.000 1.024 187 G CA -0.247 44.837 45.100 -0.027 0.000 0.755 187 G HN 0.512 nan 8.290 nan 0.000 0.507 188 H N -1.296 117.590 119.070 -0.308 0.000 2.505 188 H HA 0.512 4.994 4.556 -0.124 0.000 0.351 188 H C -0.292 174.948 175.328 -0.148 0.000 1.151 188 H CA -0.484 55.450 56.048 -0.190 0.000 1.339 188 H CB 1.926 31.596 29.762 -0.153 0.000 1.483 188 H HN 0.089 nan 8.280 nan 0.000 0.558 189 V N 2.205 122.127 119.914 0.015 0.000 2.482 189 V HA 0.312 4.357 4.120 -0.125 0.000 0.295 189 V C -0.389 175.691 176.094 -0.023 0.000 1.026 189 V CA -0.404 61.878 62.300 -0.030 0.000 0.856 189 V CB 1.485 33.286 31.823 -0.036 0.000 1.001 189 V HN 0.814 nan 8.190 nan 0.000 0.424 190 S N 3.226 118.905 115.700 -0.036 0.000 2.565 190 S HA 0.325 4.720 4.470 -0.125 0.000 0.274 190 S C 0.131 174.708 174.600 -0.037 0.000 1.144 190 S CA -0.141 58.044 58.200 -0.024 0.000 0.849 190 S CB 1.605 64.804 63.200 -0.002 0.000 1.103 190 S HN 0.952 nan 8.310 nan 0.000 0.455 191 N N 0.991 119.707 118.700 0.026 0.000 2.270 191 N HA 0.149 4.814 4.740 -0.125 0.000 0.198 191 N C 0.651 176.292 175.510 0.219 0.000 1.117 191 N CA 0.002 53.126 53.050 0.123 0.000 0.845 191 N CB 0.367 38.933 38.487 0.131 0.000 0.980 191 N HN 0.390 nan 8.380 nan 0.000 0.486 192 T N -0.118 114.488 114.554 0.088 0.000 3.125 192 T HA 0.079 4.354 4.350 -0.125 0.000 0.252 192 T C 1.311 175.990 174.700 -0.036 0.000 0.981 192 T CA -0.023 62.149 62.100 0.120 0.000 1.069 192 T CB 0.177 69.082 68.868 0.061 0.000 1.091 192 T HN 0.141 nan 8.240 nan 0.000 0.460 193 E N 1.634 121.778 120.200 -0.094 0.000 2.085 193 E HA -0.115 4.160 4.350 -0.125 0.000 0.194 193 E C -0.761 175.624 176.600 -0.359 0.000 0.994 193 E CA 1.417 57.723 56.400 -0.157 0.000 0.801 193 E CB -0.866 28.844 29.700 0.016 0.000 0.743 193 E HN 0.422 nan 8.360 nan 0.000 0.453 194 P HA -0.188 nan 4.420 nan 0.000 0.216 194 P C 0.797 177.636 177.300 -0.769 0.000 1.150 194 P CA 1.426 64.068 63.100 -0.762 0.000 0.837 194 P CB -0.377 30.655 31.700 -1.114 0.000 0.786 195 W N -0.279 120.878 121.300 -0.237 0.000 2.436 195 W HA 0.090 4.673 4.660 -0.129 0.000 0.284 195 W C 2.509 178.842 176.519 -0.311 0.000 1.225 195 W CA -0.273 56.899 57.345 -0.288 0.000 1.271 195 W CB -1.037 28.248 29.460 -0.292 0.000 1.114 195 W HN -0.173 nan 8.180 nan 0.000 0.559 196 I N -0.166 120.286 120.570 -0.197 0.000 2.202 196 I HA -0.260 3.835 4.170 -0.125 0.000 0.242 196 I C 2.207 177.993 176.117 -0.551 0.000 1.091 196 I CA 0.965 62.033 61.300 -0.388 0.000 1.368 196 I CB -0.865 36.927 38.000 -0.347 0.000 1.058 196 I HN -0.187 nan 8.210 nan 0.000 0.410 197 V N 0.319 119.950 119.914 -0.471 0.000 2.332 197 V HA -0.283 3.762 4.120 -0.125 0.000 0.248 197 V C 2.546 178.449 176.094 -0.319 0.000 1.055 197 V CA 2.168 64.200 62.300 -0.446 0.000 1.038 197 V CB -0.552 30.833 31.823 -0.729 0.000 0.651 197 V HN 0.380 nan 8.190 nan 0.000 0.450 198 S N -1.191 114.370 115.700 -0.233 0.000 2.368 198 S HA -0.270 4.125 4.470 -0.125 0.000 0.225 198 S C 1.937 176.555 174.600 0.031 0.000 1.030 198 S CA 1.929 60.108 58.200 -0.035 0.000 0.999 198 S CB -0.450 62.731 63.200 -0.033 0.000 0.844 198 S HN 0.790 nan 8.310 nan 0.000 0.459 199 H N 0.890 119.902 119.070 -0.097 0.000 2.321 199 H HA -0.072 4.414 4.556 -0.116 0.000 0.300 199 H C 1.933 177.336 175.328 0.126 0.000 1.087 199 H CA 2.132 58.179 56.048 -0.002 0.000 1.319 199 H CB -0.365 29.324 29.762 -0.120 0.000 1.379 199 H HN 0.612 nan 8.280 nan 0.000 0.501 200 H N -1.006 118.091 119.070 0.045 0.000 2.423 200 H HA -0.052 4.428 4.556 -0.127 0.000 0.297 200 H C 2.310 177.589 175.328 -0.081 0.000 1.075 200 H CA 0.851 56.916 56.048 0.029 0.000 1.342 200 H CB 0.246 30.081 29.762 0.121 0.000 1.395 200 H HN 0.341 nan 8.280 nan 0.000 0.530 201 I N 0.588 121.033 120.570 -0.208 0.000 2.353 201 I HA -0.221 3.874 4.170 -0.125 0.000 0.248 201 I C 2.095 177.917 176.117 -0.492 0.000 1.119 201 I CA 0.917 61.769 61.300 -0.746 0.000 1.417 201 I CB -0.060 37.216 38.000 -1.207 0.000 1.078 201 I HN 0.243 nan 8.210 nan 0.000 0.421 202 I N 0.557 121.019 120.570 -0.180 0.000 2.226 202 I HA -0.316 3.780 4.170 -0.125 0.000 0.245 202 I C 2.408 178.564 176.117 0.065 0.000 1.100 202 I CA 1.526 62.815 61.300 -0.019 0.000 1.374 202 I CB -0.220 37.852 38.000 0.121 0.000 1.057 202 I HN 0.205 nan 8.210 nan 0.000 0.413 203 L N 0.224 121.494 121.223 0.078 0.000 2.056 203 L HA -0.153 4.112 4.340 -0.125 0.000 0.207 203 L C 2.857 179.906 176.870 0.299 0.000 1.078 203 L CA 1.219 56.159 54.840 0.167 0.000 0.749 203 L CB -0.727 41.440 42.059 0.181 0.000 0.901 203 L HN 0.216 nan 8.230 nan 0.000 0.433 204 A N -0.209 122.765 122.820 0.257 0.000 1.902 204 A HA -0.312 3.934 4.320 -0.125 0.000 0.217 204 A C 2.121 180.008 177.584 0.506 0.000 1.181 204 A CA 2.080 54.365 52.037 0.412 0.000 0.623 204 A CB -0.906 18.329 19.000 0.392 0.000 0.818 204 A HN 0.591 nan 8.150 nan 0.000 0.443 205 H N 0.096 119.337 119.070 0.286 0.000 2.290 205 H HA -0.023 4.460 4.556 -0.121 0.000 0.298 205 H C 2.091 177.542 175.328 0.205 0.000 1.087 205 H CA 2.373 58.623 56.048 0.337 0.000 1.291 205 H CB -0.406 29.424 29.762 0.113 0.000 1.369 205 H HN 0.358 nan 8.280 nan 0.000 0.492 206 A N 0.570 123.334 122.820 -0.093 0.000 1.933 206 A HA -0.221 4.024 4.320 -0.125 0.000 0.218 206 A C 2.225 179.708 177.584 -0.168 0.000 1.175 206 A CA 1.730 53.629 52.037 -0.230 0.000 0.628 206 A CB -0.866 18.037 19.000 -0.161 0.000 0.814 206 A HN 0.694 nan 8.150 nan 0.000 0.444 207 H N -0.673 118.403 119.070 0.011 0.000 2.357 207 H HA -0.025 4.494 4.556 -0.061 0.000 0.301 207 H C 2.561 177.920 175.328 0.052 0.000 1.082 207 H CA 1.445 57.520 56.048 0.045 0.000 1.342 207 H CB -0.250 29.571 29.762 0.098 0.000 1.389 207 H HN 0.539 nan 8.280 nan 0.000 0.511 208 A N 0.581 123.526 122.820 0.209 0.000 1.930 208 A HA -0.084 4.162 4.320 -0.125 0.000 0.217 208 A C 2.791 180.440 177.584 0.108 0.000 1.175 208 A CA 1.264 53.387 52.037 0.143 0.000 0.627 208 A CB -0.700 18.393 19.000 0.156 0.000 0.815 208 A HN 0.194 nan 8.150 nan 0.000 0.443 209 V N 0.156 120.040 119.914 -0.051 0.000 2.358 209 V HA -0.235 3.810 4.120 -0.125 0.000 0.246 209 V C 2.519 178.603 176.094 -0.016 0.000 1.047 209 V CA 2.295 64.541 62.300 -0.089 0.000 1.035 209 V CB -0.580 31.074 31.823 -0.281 0.000 0.658 209 V HN 0.676 nan 8.190 nan 0.000 0.452 210 K N -0.129 120.246 120.400 -0.042 0.000 2.057 210 K HA -0.214 4.032 4.320 -0.125 0.000 0.207 210 K C 2.183 178.793 176.600 0.016 0.000 1.049 210 K CA 1.691 57.958 56.287 -0.033 0.000 0.931 210 K CB -0.242 32.217 32.500 -0.068 0.000 0.714 210 K HN 0.338 nan 8.250 nan 0.000 0.440 211 L N 0.640 121.912 121.223 0.082 0.000 2.012 211 L HA -0.208 4.057 4.340 -0.125 0.000 0.210 211 L C 2.167 179.133 176.870 0.159 0.000 1.073 211 L CA 1.794 56.720 54.840 0.144 0.000 0.748 211 L CB -0.890 41.305 42.059 0.226 0.000 0.891 211 L HN 0.266 nan 8.230 nan 0.000 0.431 212 Y N 0.527 120.811 120.300 -0.027 0.000 2.114 212 Y HA -0.258 4.211 4.550 -0.134 0.000 0.284 212 Y C 2.746 178.559 175.900 -0.144 0.000 1.143 212 Y CA 2.120 60.036 58.100 -0.307 0.000 1.135 212 Y CB -0.256 37.778 38.460 -0.711 0.000 0.980 212 Y HN 0.154 nan 8.280 nan 0.000 0.499 213 R N -0.109 120.322 120.500 -0.116 0.000 2.091 213 R HA -0.163 4.102 4.340 -0.125 0.000 0.238 213 R C 1.695 177.890 176.300 -0.175 0.000 1.136 213 R CA 1.669 57.684 56.100 -0.143 0.000 0.959 213 R CB -0.309 29.972 30.300 -0.032 0.000 0.856 213 R HN 0.380 nan 8.270 nan 0.000 0.437 214 D N -0.165 120.156 120.400 -0.131 0.000 2.194 214 D HA -0.078 4.487 4.640 -0.125 0.000 0.204 214 D C 1.144 177.320 176.300 -0.207 0.000 0.964 214 D CA 1.149 55.069 54.000 -0.134 0.000 0.846 214 D CB 0.169 40.918 40.800 -0.085 0.000 0.962 214 D HN 0.342 nan 8.370 nan 0.000 0.490 215 E N -1.858 118.175 120.200 -0.277 0.000 2.514 215 E HA 0.156 4.431 4.350 -0.125 0.000 0.215 215 E C 0.591 176.657 176.600 -0.889 0.000 0.946 215 E CA 0.001 56.078 56.400 -0.538 0.000 1.038 215 E CB 0.638 29.973 29.700 -0.608 0.000 1.069 215 E HN 0.191 nan 8.360 nan 0.000 0.503 216 F N -0.060 119.614 119.950 -0.461 0.000 2.815 216 F HA 0.244 4.692 4.527 -0.132 0.000 0.328 216 F C 1.942 177.328 175.800 -0.689 0.000 0.982 216 F CA -0.216 57.452 58.000 -0.555 0.000 1.154 216 F CB 0.396 38.992 39.000 -0.674 0.000 0.980 216 F HN -0.233 nan 8.300 nan 0.000 0.603 217 K N 1.313 121.244 120.400 -0.781 0.000 2.032 217 K HA -0.253 3.992 4.320 -0.125 0.000 0.209 217 K C 2.013 178.497 176.600 -0.193 0.000 1.048 217 K CA 2.112 58.069 56.287 -0.549 0.000 0.927 217 K CB -0.074 32.187 32.500 -0.398 0.000 0.712 217 K HN 0.324 nan 8.250 nan 0.000 0.441 218 E N 0.705 120.802 120.200 -0.172 0.000 2.072 218 E HA -0.227 4.048 4.350 -0.125 0.000 0.191 218 E C 1.849 178.411 176.600 -0.064 0.000 0.985 218 E CA 1.555 57.899 56.400 -0.092 0.000 0.801 218 E CB 0.023 29.667 29.700 -0.093 0.000 0.750 218 E HN 0.375 nan 8.360 nan 0.000 0.452 219 K N -0.323 120.028 120.400 -0.083 0.000 2.243 219 K HA -0.091 4.155 4.320 -0.125 0.000 0.201 219 K C 1.817 178.425 176.600 0.014 0.000 1.051 219 K CA 1.132 57.397 56.287 -0.037 0.000 0.970 219 K CB 0.107 32.574 32.500 -0.055 0.000 0.755 219 K HN 0.136 nan 8.250 nan 0.000 0.465 220 Q N 0.017 119.835 119.800 0.030 0.000 2.396 220 Q HA 0.130 4.395 4.340 -0.125 0.000 0.209 220 Q C 0.520 176.585 176.000 0.109 0.000 0.906 220 Q CA 0.388 56.254 55.803 0.105 0.000 0.927 220 Q CB 0.796 29.654 28.738 0.200 0.000 1.069 220 Q HN 0.610 nan 8.270 nan 0.000 0.523 221 G N 1.233 110.078 108.800 0.075 0.000 2.249 221 G HA2 -0.251 3.635 3.960 -0.125 0.000 0.273 221 G HA3 -0.251 3.635 3.960 -0.125 0.000 0.273 221 G C 0.245 175.223 174.900 0.129 0.000 1.036 221 G CA 0.162 45.312 45.100 0.084 0.000 0.824 221 G HN 0.487 nan 8.290 nan 0.000 0.504 222 G N -1.207 107.736 108.800 0.238 0.000 2.795 222 G HA2 0.850 4.735 3.960 -0.125 0.000 0.267 222 G HA3 0.850 4.735 3.960 -0.125 0.000 0.267 222 G C -0.227 174.851 174.900 0.298 0.000 1.362 222 G CA 0.065 45.313 45.100 0.248 0.000 1.048 222 G HN 1.145 nan 8.290 nan 0.000 0.547 223 Q N -1.846 118.060 119.800 0.176 0.000 2.456 223 Q HA 0.752 5.017 4.340 -0.125 0.000 0.283 223 Q C -1.700 174.369 176.000 0.114 0.000 1.084 223 Q CA -0.920 55.004 55.803 0.201 0.000 0.801 223 Q CB 2.738 31.612 28.738 0.226 0.000 1.434 223 Q HN 0.566 nan 8.270 nan 0.000 0.419 224 I N 0.298 120.921 120.570 0.089 0.000 2.619 224 I HA 0.817 4.912 4.170 -0.125 0.000 0.292 224 I C -1.126 174.851 176.117 -0.235 0.000 1.100 224 I CA -0.474 60.798 61.300 -0.047 0.000 1.043 224 I CB 2.140 39.941 38.000 -0.332 0.000 1.239 224 I HN 0.922 nan 8.210 nan 0.000 0.420 225 G N 6.312 114.807 108.800 -0.508 0.000 2.749 225 G HA2 0.583 4.468 3.960 -0.125 0.000 0.300 225 G HA3 0.583 4.468 3.960 -0.125 0.000 0.300 225 G C -2.133 172.556 174.900 -0.352 0.000 1.352 225 G CA -0.629 43.990 45.100 -0.802 0.000 0.789 225 G HN 0.661 nan 8.290 nan 0.000 0.509 226 I N -0.424 119.934 120.570 -0.353 0.000 2.646 226 I HA 0.626 4.721 4.170 -0.125 0.000 0.299 226 I C -0.591 175.392 176.117 -0.224 0.000 1.036 226 I CA -0.613 60.544 61.300 -0.238 0.000 1.074 226 I CB 2.445 40.148 38.000 -0.494 0.000 1.258 226 I HN 0.415 nan 8.210 nan 0.000 0.430 227 T N 7.507 121.997 114.554 -0.106 0.000 2.749 227 T HA 0.534 4.810 4.350 -0.125 0.000 0.287 227 T C -0.458 174.181 174.700 -0.101 0.000 0.970 227 T CA -0.319 61.751 62.100 -0.050 0.000 0.980 227 T CB 0.454 69.343 68.868 0.035 0.000 0.924 227 T HN 0.284 nan 8.240 nan 0.000 0.456 228 L N 4.333 125.494 121.223 -0.103 0.000 2.346 228 L HA 0.556 4.821 4.340 -0.125 0.000 0.274 228 L C 0.108 177.036 176.870 0.097 0.000 1.007 228 L CA -1.229 53.576 54.840 -0.060 0.000 0.818 228 L CB 1.647 43.662 42.059 -0.074 0.000 1.284 228 L HN 0.633 nan 8.230 nan 0.000 0.424 229 D N 1.207 121.643 120.400 0.060 0.000 2.193 229 D HA 0.458 5.023 4.640 -0.125 0.000 0.249 229 D C -0.653 175.639 176.300 -0.012 0.000 1.034 229 D CA -0.360 53.672 54.000 0.054 0.000 0.902 229 D CB 2.353 43.161 40.800 0.013 0.000 1.182 229 D HN 0.358 nan 8.370 nan 0.000 0.436 230 S N 0.650 116.350 115.700 0.000 0.000 2.542 230 S HA 0.272 4.667 4.470 -0.125 0.000 0.276 230 S C -1.283 173.326 174.600 0.016 0.000 1.148 230 S CA -0.738 57.438 58.200 -0.039 0.000 0.886 230 S CB 0.942 64.261 63.200 0.198 0.000 1.109 230 S HN 0.497 nan 8.310 nan 0.000 0.458 231 H N 1.530 120.681 119.070 0.136 0.000 2.530 231 H HA 0.355 4.837 4.556 -0.123 0.000 0.342 231 H C -0.438 175.057 175.328 0.279 0.000 1.312 231 H CA -0.514 55.647 56.048 0.187 0.000 1.376 231 H CB 0.605 30.364 29.762 -0.004 0.000 1.692 231 H HN 0.704 nan 8.280 nan 0.000 0.622 232 W N 1.951 123.432 121.300 0.303 0.000 2.417 232 W HA 0.403 4.987 4.660 -0.127 0.000 0.317 232 W C -1.605 175.033 176.519 0.198 0.000 1.121 232 W CA -0.545 56.938 57.345 0.230 0.000 1.208 232 W CB 0.692 30.330 29.460 0.297 0.000 1.253 232 W HN 0.292 nan 8.180 nan 0.000 0.533 233 L N 7.711 128.456 121.223 -0.797 0.000 2.322 233 L HA 0.526 4.791 4.340 -0.125 0.000 0.281 233 L C -0.239 176.204 176.870 -0.713 0.000 1.014 233 L CA -0.997 53.525 54.840 -0.530 0.000 0.815 233 L CB 1.874 43.743 42.059 -0.317 0.000 1.247 233 L HN 0.306 nan 8.230 nan 0.000 0.421 234 I N 3.612 124.014 120.570 -0.280 0.000 2.509 234 I HA 0.386 4.481 4.170 -0.125 0.000 0.293 234 I C -2.369 173.726 176.117 -0.038 0.000 1.020 234 I CA -2.207 59.017 61.300 -0.127 0.000 1.088 234 I CB 2.560 40.585 38.000 0.042 0.000 1.267 234 I HN 0.263 nan 8.210 nan 0.000 0.430 235 P HA -0.025 nan 4.420 nan 0.000 0.268 235 P C 0.106 177.455 177.300 0.080 0.000 1.204 235 P CA 0.082 63.201 63.100 0.031 0.000 0.768 235 P CB 0.411 32.122 31.700 0.019 0.000 0.842 236 Y N 3.781 124.070 120.300 -0.018 0.000 2.207 236 Y HA -0.230 4.245 4.550 -0.125 0.000 0.287 236 Y C 0.671 176.569 175.900 -0.002 0.000 1.156 236 Y CA 2.144 60.237 58.100 -0.012 0.000 1.182 236 Y CB 0.008 38.457 38.460 -0.018 0.000 0.979 236 Y HN 0.459 nan 8.280 nan 0.000 0.521 237 D N -3.357 117.088 120.400 0.076 0.000 2.812 237 D HA 0.129 4.695 4.640 -0.125 0.000 0.318 237 D C -0.768 175.547 176.300 0.025 0.000 1.234 237 D CA -0.465 53.535 54.000 -0.000 0.000 0.989 237 D CB 0.056 40.875 40.800 0.031 0.000 1.442 237 D HN -0.155 nan 8.370 nan 0.000 0.537 238 D N -0.892 119.516 120.400 0.014 0.000 2.325 238 D HA 0.134 4.699 4.640 -0.125 0.000 0.225 238 D C -0.110 176.203 176.300 0.022 0.000 1.096 238 D CA 0.103 54.113 54.000 0.016 0.000 0.844 238 D CB -0.117 40.687 40.800 0.008 0.000 0.925 238 D HN 0.476 nan 8.370 nan 0.000 0.513 239 T N -2.814 111.759 114.554 0.032 0.000 2.899 239 T HA 0.088 4.363 4.350 -0.125 0.000 0.295 239 T C 1.039 175.754 174.700 0.025 0.000 1.033 239 T CA -0.702 61.415 62.100 0.029 0.000 1.084 239 T CB 1.353 70.242 68.868 0.036 0.000 0.979 239 T HN -0.213 nan 8.240 nan 0.000 0.532 240 D N 1.609 122.021 120.400 0.019 0.000 2.149 240 D HA -0.070 4.495 4.640 -0.125 0.000 0.198 240 D C 2.323 178.634 176.300 0.018 0.000 0.990 240 D CA 1.743 55.753 54.000 0.017 0.000 0.839 240 D CB -0.740 40.068 40.800 0.013 0.000 0.948 240 D HN 0.778 nan 8.370 nan 0.000 0.460 241 A N 0.256 123.087 122.820 0.017 0.000 1.940 241 A HA -0.171 4.075 4.320 -0.125 0.000 0.219 241 A C 2.414 180.010 177.584 0.019 0.000 1.176 241 A CA 1.907 53.953 52.037 0.014 0.000 0.631 241 A CB -0.528 18.477 19.000 0.008 0.000 0.814 241 A HN 0.174 nan 8.150 nan 0.000 0.446 242 S N -0.428 115.291 115.700 0.032 0.000 2.371 242 S HA -0.102 4.294 4.470 -0.125 0.000 0.224 242 S C 1.947 176.564 174.600 0.029 0.000 1.029 242 S CA 1.449 59.675 58.200 0.043 0.000 0.978 242 S CB -0.184 63.063 63.200 0.079 0.000 0.833 242 S HN 0.629 nan 8.310 nan 0.000 0.466 243 K N 0.939 121.354 120.400 0.024 0.000 2.026 243 K HA -0.122 4.123 4.320 -0.125 0.000 0.208 243 K C 2.253 178.863 176.600 0.017 0.000 1.048 243 K CA 1.416 57.712 56.287 0.016 0.000 0.929 243 K CB -0.159 32.351 32.500 0.018 0.000 0.713 243 K HN 0.175 nan 8.250 nan 0.000 0.439 244 E N 1.297 121.510 120.200 0.023 0.000 2.110 244 E HA -0.134 4.141 4.350 -0.125 0.000 0.193 244 E C 1.734 178.355 176.600 0.034 0.000 0.988 244 E CA 1.473 57.891 56.400 0.030 0.000 0.804 244 E CB -0.166 29.550 29.700 0.027 0.000 0.745 244 E HN 0.271 nan 8.360 nan 0.000 0.458 245 A N -0.374 122.460 122.820 0.024 0.000 1.933 245 A HA -0.158 4.087 4.320 -0.125 0.000 0.218 245 A C 2.420 180.017 177.584 0.021 0.000 1.175 245 A CA 2.032 54.081 52.037 0.021 0.000 0.628 245 A CB -1.004 18.001 19.000 0.008 0.000 0.814 245 A HN 0.374 nan 8.150 nan 0.000 0.444 246 T N 0.503 115.061 114.554 0.007 0.000 2.777 246 T HA -0.062 4.213 4.350 -0.125 0.000 0.266 246 T C 1.800 176.496 174.700 -0.006 0.000 1.040 246 T CA 1.431 63.517 62.100 -0.023 0.000 1.141 246 T CB -0.362 68.468 68.868 -0.063 0.000 0.868 246 T HN 0.379 nan 8.240 nan 0.000 0.444 247 L N 0.444 121.680 121.223 0.022 0.000 2.046 247 L HA -0.038 4.227 4.340 -0.125 0.000 0.208 247 L C 2.851 179.788 176.870 0.111 0.000 1.077 247 L CA 1.267 56.143 54.840 0.061 0.000 0.747 247 L CB -0.478 41.621 42.059 0.068 0.000 0.896 247 L HN 0.150 nan 8.230 nan 0.000 0.432 248 R N 0.377 120.948 120.500 0.117 0.000 2.081 248 R HA -0.158 4.107 4.340 -0.125 0.000 0.235 248 R C 2.365 178.815 176.300 0.251 0.000 1.131 248 R CA 1.387 57.603 56.100 0.193 0.000 0.960 248 R CB -0.222 30.161 30.300 0.138 0.000 0.856 248 R HN 0.324 nan 8.270 nan 0.000 0.436 249 A N 0.819 123.723 122.820 0.139 0.000 1.902 249 A HA -0.164 4.081 4.320 -0.125 0.000 0.217 249 A C 2.137 179.834 177.584 0.189 0.000 1.181 249 A CA 1.389 53.510 52.037 0.140 0.000 0.623 249 A CB -0.364 18.675 19.000 0.064 0.000 0.818 249 A HN 0.280 nan 8.150 nan 0.000 0.443 250 M N -0.428 119.254 119.600 0.137 0.000 2.159 250 M HA -0.121 4.284 4.480 -0.125 0.000 0.263 250 M C 1.923 178.361 176.300 0.230 0.000 1.063 250 M CA 1.343 56.731 55.300 0.147 0.000 1.110 250 M CB -1.362 31.295 32.600 0.096 0.000 1.374 250 M HN 0.535 nan 8.290 nan 0.000 0.411 251 E N -0.670 119.675 120.200 0.242 0.000 2.072 251 E HA -0.162 4.114 4.350 -0.125 0.000 0.191 251 E C 1.891 178.582 176.600 0.151 0.000 0.985 251 E CA 1.121 57.637 56.400 0.193 0.000 0.801 251 E CB -0.114 29.671 29.700 0.142 0.000 0.750 251 E HN 0.403 nan 8.360 nan 0.000 0.452 252 F N 0.678 120.711 119.950 0.139 0.000 2.325 252 F HA -0.116 4.339 4.527 -0.120 0.000 0.299 252 F C 2.397 178.410 175.800 0.354 0.000 1.090 252 F CA 0.822 58.945 58.000 0.204 0.000 1.392 252 F CB 0.177 39.283 39.000 0.177 0.000 1.053 252 F HN -0.106 nan 8.300 nan 0.000 0.521 253 K N -0.002 120.630 120.400 0.386 0.000 2.078 253 K HA 0.025 4.270 4.320 -0.125 0.000 0.203 253 K C 1.559 178.332 176.600 0.289 0.000 1.043 253 K CA 1.173 57.558 56.287 0.164 0.000 0.960 253 K CB -0.266 32.177 32.500 -0.094 0.000 0.761 253 K HN 0.181 nan 8.250 nan 0.000 0.448 254 L N -1.044 120.360 121.223 0.300 0.000 2.586 254 L HA 0.421 4.686 4.340 -0.125 0.000 0.204 254 L C 1.935 179.038 176.870 0.389 0.000 1.053 254 L CA 1.356 56.426 54.840 0.383 0.000 0.856 254 L CB -0.411 41.875 42.059 0.378 0.000 1.192 254 L HN 0.210 nan 8.230 nan 0.000 0.484 255 G N 0.962 109.964 108.800 0.338 0.000 2.469 255 G HA2 -0.335 3.550 3.960 -0.125 0.000 0.220 255 G HA3 -0.335 3.550 3.960 -0.125 0.000 0.220 255 G C 1.511 176.536 174.900 0.208 0.000 1.136 255 G CA 1.050 46.335 45.100 0.307 0.000 0.759 255 G HN 0.573 nan 8.290 nan 0.000 0.562 256 R N -1.115 119.437 120.500 0.086 0.000 2.328 256 R HA 0.172 4.437 4.340 -0.125 0.000 0.207 256 R C 1.530 177.756 176.300 -0.123 0.000 1.056 256 R CA 1.041 57.107 56.100 -0.056 0.000 1.016 256 R CB -0.346 29.760 30.300 -0.323 0.000 0.872 256 R HN 0.401 nan 8.270 nan 0.000 0.471 257 F N 0.251 120.309 119.950 0.181 0.000 2.537 257 F HA 0.398 4.847 4.527 -0.131 0.000 0.277 257 F C 2.556 178.366 175.800 0.017 0.000 1.013 257 F CA 0.398 58.449 58.000 0.085 0.000 1.332 257 F CB -0.371 38.649 39.000 0.034 0.000 1.108 257 F HN 0.038 nan 8.300 nan 0.000 0.679 258 A N 0.107 123.071 122.820 0.240 0.000 1.930 258 A HA -0.170 4.075 4.320 -0.125 0.000 0.217 258 A C 1.881 179.521 177.584 0.095 0.000 1.175 258 A CA 2.078 54.158 52.037 0.072 0.000 0.627 258 A CB -0.984 17.847 19.000 -0.283 0.000 0.815 258 A HN 0.394 nan 8.150 nan 0.000 0.443 259 N N -0.090 118.731 118.700 0.203 0.000 2.084 259 N HA -0.069 4.596 4.740 -0.125 0.000 0.190 259 N C -1.100 174.474 175.510 0.107 0.000 1.030 259 N CA 1.744 54.943 53.050 0.249 0.000 0.849 259 N CB -0.583 38.053 38.487 0.248 0.000 1.012 259 N HN 0.265 nan 8.380 nan 0.000 0.423 260 P HA -0.061 nan 4.420 nan 0.000 0.215 260 P C 1.152 178.328 177.300 -0.205 0.000 1.157 260 P CA 1.121 64.119 63.100 -0.169 0.000 0.863 260 P CB 0.088 31.639 31.700 -0.248 0.000 0.787 261 I N -2.811 117.642 120.570 -0.195 0.000 2.315 261 I HA -0.236 3.859 4.170 -0.125 0.000 0.248 261 I C 1.872 177.733 176.117 -0.426 0.000 1.117 261 I CA 1.635 62.725 61.300 -0.350 0.000 1.404 261 I CB -0.413 37.282 38.000 -0.509 0.000 1.071 261 I HN -0.034 nan 8.210 nan 0.000 0.419 262 Y N -0.028 120.256 120.300 -0.027 0.000 2.524 262 Y HA 0.105 4.591 4.550 -0.107 0.000 0.270 262 Y C 2.218 178.175 175.900 0.095 0.000 1.094 262 Y CA 0.333 58.472 58.100 0.065 0.000 1.276 262 Y CB 0.135 38.682 38.460 0.146 0.000 1.130 262 Y HN -0.111 nan 8.280 nan 0.000 0.536 263 K N -1.410 119.116 120.400 0.211 0.000 2.399 263 K HA 0.391 4.636 4.320 -0.125 0.000 0.196 263 K C 1.287 177.910 176.600 0.039 0.000 1.103 263 K CA 0.917 57.291 56.287 0.144 0.000 0.986 263 K CB 1.002 33.617 32.500 0.190 0.000 0.952 263 K HN 0.274 nan 8.250 nan 0.000 0.541 264 G N 2.100 110.881 108.800 -0.031 0.000 2.205 264 G HA2 -0.189 3.696 3.960 -0.125 0.000 0.180 264 G HA3 -0.189 3.696 3.960 -0.125 0.000 0.180 264 G C -0.236 174.580 174.900 -0.141 0.000 1.004 264 G CA 0.255 45.291 45.100 -0.107 0.000 0.670 264 G HN 0.359 nan 8.290 nan 0.000 0.496 265 E N -1.158 118.988 120.200 -0.090 0.000 2.422 265 E HA 0.538 4.814 4.350 -0.125 0.000 0.280 265 E C -1.281 175.345 176.600 0.044 0.000 1.091 265 E CA -1.296 55.076 56.400 -0.047 0.000 0.849 265 E CB 0.575 30.298 29.700 0.038 0.000 1.353 265 E HN 0.062 nan 8.360 nan 0.000 0.449 266 Y N 1.140 121.542 120.300 0.170 0.000 2.397 266 Y HA 0.251 4.737 4.550 -0.107 0.000 0.335 266 Y C -1.731 174.196 175.900 0.044 0.000 1.213 266 Y CA -1.570 56.587 58.100 0.095 0.000 1.391 266 Y CB 0.228 38.714 38.460 0.044 0.000 1.293 266 Y HN 0.333 nan 8.280 nan 0.000 0.557 267 P HA 0.049 nan 4.420 nan 0.000 0.274 267 P C -2.238 175.100 177.300 0.063 0.000 1.237 267 P CA -1.421 61.751 63.100 0.120 0.000 0.793 267 P CB 1.052 32.819 31.700 0.110 0.000 0.977 268 P HA -0.117 nan 4.420 nan 0.000 0.215 268 P C 1.427 178.733 177.300 0.010 0.000 1.157 268 P CA 1.658 64.778 63.100 0.033 0.000 0.863 268 P CB 0.087 31.813 31.700 0.043 0.000 0.787 269 R N -0.387 120.131 120.500 0.029 0.000 2.083 269 R HA -0.066 4.199 4.340 -0.125 0.000 0.237 269 R C 2.670 178.976 176.300 0.010 0.000 1.137 269 R CA 1.252 57.385 56.100 0.056 0.000 0.951 269 R CB -1.108 29.271 30.300 0.133 0.000 0.851 269 R HN 0.220 nan 8.270 nan 0.000 0.434 270 I N 1.375 121.856 120.570 -0.149 0.000 2.394 270 I HA -0.268 3.827 4.170 -0.125 0.000 0.251 270 I C 1.630 177.534 176.117 -0.355 0.000 1.136 270 I CA 1.494 62.535 61.300 -0.432 0.000 1.425 270 I CB 0.068 37.557 38.000 -0.852 0.000 1.079 270 I HN 0.118 nan 8.210 nan 0.000 0.425 271 K N 0.509 120.765 120.400 -0.241 0.000 2.057 271 K HA -0.235 4.010 4.320 -0.125 0.000 0.206 271 K C 2.175 178.691 176.600 -0.140 0.000 1.050 271 K CA 1.418 57.585 56.287 -0.201 0.000 0.935 271 K CB -0.168 32.278 32.500 -0.090 0.000 0.715 271 K HN 0.271 nan 8.250 nan 0.000 0.439 272 K N 1.303 121.655 120.400 -0.080 0.000 2.057 272 K HA -0.080 4.165 4.320 -0.125 0.000 0.206 272 K C 2.030 178.605 176.600 -0.041 0.000 1.050 272 K CA 1.059 57.319 56.287 -0.045 0.000 0.935 272 K CB 0.022 32.515 32.500 -0.011 0.000 0.715 272 K HN 0.040 nan 8.250 nan 0.000 0.439 273 I N 1.033 121.594 120.570 -0.016 0.000 2.252 273 I HA -0.255 3.840 4.170 -0.125 0.000 0.245 273 I C 2.018 178.111 176.117 -0.041 0.000 1.102 273 I CA 1.053 62.377 61.300 0.040 0.000 1.385 273 I CB -0.075 38.056 38.000 0.220 0.000 1.064 273 I HN 0.166 nan 8.210 nan 0.000 0.414 274 L N 0.021 121.128 121.223 -0.193 0.000 2.418 274 L HA 0.157 4.423 4.340 -0.125 0.000 0.218 274 L C 1.707 178.438 176.870 -0.231 0.000 1.125 274 L CA 0.457 55.107 54.840 -0.317 0.000 0.835 274 L CB -0.927 40.727 42.059 -0.675 0.000 0.953 274 L HN 0.476 nan 8.230 nan 0.000 0.454 275 G N 1.051 109.742 108.800 -0.181 0.000 2.634 275 G HA2 -0.399 3.486 3.960 -0.125 0.000 0.309 275 G HA3 -0.399 3.486 3.960 -0.125 0.000 0.309 275 G C 0.378 175.186 174.900 -0.152 0.000 1.265 275 G CA 0.586 45.606 45.100 -0.134 0.000 0.998 275 G HN 0.292 nan 8.290 nan 0.000 0.551 276 D N 0.970 121.303 120.400 -0.113 0.000 2.352 276 D HA 0.093 4.658 4.640 -0.125 0.000 0.232 276 D C 2.415 178.642 176.300 -0.122 0.000 1.055 276 D CA 0.298 54.233 54.000 -0.108 0.000 0.891 276 D CB -0.030 40.728 40.800 -0.071 0.000 0.897 276 D HN 0.433 nan 8.370 nan 0.000 0.529 277 R N -0.394 120.018 120.500 -0.147 0.000 2.276 277 R HA 0.104 4.369 4.340 -0.125 0.000 0.196 277 R C 0.200 176.386 176.300 -0.190 0.000 0.961 277 R CA -0.149 55.879 56.100 -0.120 0.000 1.024 277 R CB 0.403 30.653 30.300 -0.084 0.000 0.940 277 R HN 0.020 nan 8.270 nan 0.000 0.480 278 L N 2.128 123.166 121.223 -0.308 0.000 2.262 278 L HA 0.398 4.663 4.340 -0.125 0.000 0.288 278 L C -2.511 174.130 176.870 -0.382 0.000 1.035 278 L CA -2.413 52.177 54.840 -0.418 0.000 0.820 278 L CB 1.063 42.775 42.059 -0.578 0.000 1.204 278 L HN -0.211 nan 8.230 nan 0.000 0.424 279 P HA 0.096 nan 4.420 nan 0.000 0.269 279 P C -1.168 175.826 177.300 -0.511 0.000 1.217 279 P CA 0.002 62.739 63.100 -0.606 0.000 0.783 279 P CB 0.435 31.442 31.700 -1.154 0.000 0.898 280 E N 0.976 120.993 120.200 -0.306 0.000 2.166 280 E HA 0.302 4.577 4.350 -0.125 0.000 0.275 280 E C -0.592 176.030 176.600 0.036 0.000 0.941 280 E CA -0.576 55.774 56.400 -0.082 0.000 0.784 280 E CB 0.543 30.237 29.700 -0.010 0.000 1.115 280 E HN 0.276 nan 8.360 nan 0.000 0.399 281 F N 1.578 121.668 119.950 0.234 0.000 2.471 281 F HA 0.059 4.535 4.527 -0.085 0.000 0.353 281 F C 1.489 177.344 175.800 0.092 0.000 1.113 281 F CA -0.347 57.760 58.000 0.179 0.000 1.262 281 F CB 0.645 39.666 39.000 0.035 0.000 1.146 281 F HN 0.293 nan 8.300 nan 0.000 0.578 282 T N 0.225 114.953 114.554 0.289 0.000 2.847 282 T HA 0.276 4.552 4.350 -0.125 0.000 0.279 282 T C -1.989 172.782 174.700 0.117 0.000 0.984 282 T CA -1.737 60.459 62.100 0.159 0.000 0.988 282 T CB 1.387 70.329 68.868 0.123 0.000 1.040 282 T HN 0.266 nan 8.240 nan 0.000 0.528 283 P HA -0.066 nan 4.420 nan 0.000 0.215 283 P C 1.404 178.708 177.300 0.006 0.000 1.153 283 P CA 1.130 64.249 63.100 0.032 0.000 0.853 283 P CB 0.073 31.788 31.700 0.025 0.000 0.788 284 E N -0.477 119.732 120.200 0.015 0.000 2.150 284 E HA -0.174 4.101 4.350 -0.125 0.000 0.193 284 E C 1.919 178.499 176.600 -0.033 0.000 0.985 284 E CA 0.878 57.274 56.400 -0.006 0.000 0.814 284 E CB -0.245 29.462 29.700 0.012 0.000 0.752 284 E HN 0.442 nan 8.360 nan 0.000 0.466 285 E N 0.620 120.822 120.200 0.004 0.000 2.072 285 E HA -0.144 4.131 4.350 -0.125 0.000 0.191 285 E C 2.153 178.625 176.600 -0.214 0.000 0.985 285 E CA 0.663 57.043 56.400 -0.033 0.000 0.801 285 E CB -0.042 29.754 29.700 0.160 0.000 0.750 285 E HN 0.259 nan 8.360 nan 0.000 0.452 286 I N 1.363 121.814 120.570 -0.197 0.000 2.163 286 I HA -0.305 3.790 4.170 -0.125 0.000 0.243 286 I C 2.688 178.654 176.117 -0.251 0.000 1.085 286 I CA 1.336 62.445 61.300 -0.319 0.000 1.347 286 I CB -0.263 37.645 38.000 -0.153 0.000 1.044 286 I HN 0.170 nan 8.210 nan 0.000 0.408 287 E N 1.024 121.131 120.200 -0.155 0.000 2.077 287 E HA -0.276 3.999 4.350 -0.125 0.000 0.193 287 E C 2.234 178.744 176.600 -0.151 0.000 0.989 287 E CA 1.269 57.595 56.400 -0.124 0.000 0.800 287 E CB -0.022 29.629 29.700 -0.081 0.000 0.746 287 E HN 0.332 nan 8.360 nan 0.000 0.452 288 L N 0.272 121.387 121.223 -0.179 0.000 2.056 288 L HA -0.123 4.142 4.340 -0.125 0.000 0.207 288 L C 2.185 178.914 176.870 -0.235 0.000 1.078 288 L CA 1.332 56.045 54.840 -0.212 0.000 0.749 288 L CB -0.280 41.617 42.059 -0.270 0.000 0.901 288 L HN 0.039 nan 8.230 nan 0.000 0.433 289 V N -0.575 119.163 119.914 -0.293 0.000 2.453 289 V HA -0.155 3.890 4.120 -0.125 0.000 0.247 289 V C 1.437 177.373 176.094 -0.264 0.000 1.048 289 V CA 0.918 63.030 62.300 -0.313 0.000 1.049 289 V CB -0.714 30.782 31.823 -0.545 0.000 0.672 289 V HN 0.358 nan 8.190 nan 0.000 0.457 290 K N 0.947 121.196 120.400 -0.250 0.000 2.436 290 K HA 0.233 4.478 4.320 -0.125 0.000 0.282 290 K C 0.985 177.513 176.600 -0.120 0.000 1.044 290 K CA 0.857 57.041 56.287 -0.172 0.000 1.028 290 K CB -0.016 32.404 32.500 -0.134 0.000 0.919 290 K HN 0.489 nan 8.250 nan 0.000 0.474 291 G N 2.972 111.712 108.800 -0.101 0.000 2.176 291 G HA2 -0.276 3.609 3.960 -0.125 0.000 0.252 291 G HA3 -0.276 3.609 3.960 -0.125 0.000 0.252 291 G C 0.218 175.066 174.900 -0.086 0.000 1.024 291 G CA 0.574 45.642 45.100 -0.055 0.000 0.755 291 G HN 0.756 nan 8.290 nan 0.000 0.507 292 S N -1.361 114.250 115.700 -0.148 0.000 2.685 292 S HA 0.643 5.038 4.470 -0.125 0.000 0.240 292 S C 0.390 174.953 174.600 -0.061 0.000 0.967 292 S CA 0.528 58.661 58.200 -0.112 0.000 1.009 292 S CB 0.860 63.986 63.200 -0.123 0.000 0.776 292 S HN 1.229 nan 8.310 nan 0.000 0.467 293 S N 0.342 115.965 115.700 -0.127 0.000 2.677 293 S HA 0.345 4.740 4.470 -0.125 0.000 0.283 293 S C -0.176 174.444 174.600 0.032 0.000 1.159 293 S CA -0.619 57.511 58.200 -0.117 0.000 1.001 293 S CB 1.173 64.178 63.200 -0.326 0.000 1.032 293 S HN 0.215 nan 8.310 nan 0.000 0.487 294 D N 2.618 123.030 120.400 0.020 0.000 2.219 294 D HA 0.127 4.692 4.640 -0.125 0.000 0.205 294 D C 0.438 176.970 176.300 0.386 0.000 0.970 294 D CA 1.362 55.482 54.000 0.200 0.000 0.851 294 D CB 0.021 40.970 40.800 0.248 0.000 0.943 294 D HN 0.591 nan 8.370 nan 0.000 0.488 295 F N -2.449 117.686 119.950 0.307 0.000 2.645 295 F HA 0.477 4.935 4.527 -0.116 0.000 0.310 295 F C -1.252 174.832 175.800 0.474 0.000 1.102 295 F CA -1.877 56.377 58.000 0.424 0.000 0.952 295 F CB 0.841 40.073 39.000 0.388 0.000 1.326 295 F HN -0.296 nan 8.300 nan 0.000 0.456 296 F N 2.336 122.660 119.950 0.622 0.000 2.368 296 F HA 0.654 5.107 4.527 -0.124 0.000 0.362 296 F C 0.600 176.737 175.800 0.561 0.000 1.137 296 F CA -0.535 57.735 58.000 0.450 0.000 1.161 296 F CB 0.431 39.586 39.000 0.259 0.000 1.265 296 F HN 0.852 nan 8.300 nan 0.000 0.530 297 G N 6.646 115.644 108.800 0.331 0.000 2.355 297 G HA2 0.428 4.313 3.960 -0.125 0.000 0.276 297 G HA3 0.428 4.313 3.960 -0.125 0.000 0.276 297 G C -1.671 173.450 174.900 0.368 0.000 1.198 297 G CA -0.428 44.947 45.100 0.458 0.000 0.876 297 G HN 0.628 nan 8.290 nan 0.000 0.478 298 L N 2.068 123.599 121.223 0.513 0.000 2.385 298 L HA 0.609 4.874 4.340 -0.125 0.000 0.273 298 L C -1.255 175.809 176.870 0.324 0.000 0.990 298 L CA -0.982 54.159 54.840 0.501 0.000 0.821 298 L CB 2.162 44.596 42.059 0.624 0.000 1.279 298 L HN 0.340 nan 8.230 nan 0.000 0.412 299 N N 2.502 121.341 118.700 0.231 0.000 2.417 299 N HA 0.668 5.333 4.740 -0.125 0.000 0.274 299 N C -1.136 174.437 175.510 0.105 0.000 0.987 299 N CA -0.295 52.819 53.050 0.106 0.000 0.912 299 N CB 1.977 40.522 38.487 0.096 0.000 1.177 299 N HN 0.678 nan 8.380 nan 0.000 0.490 300 T N 1.040 115.565 114.554 -0.049 0.000 2.923 300 T HA 0.528 4.803 4.350 -0.125 0.000 0.311 300 T C -0.849 173.753 174.700 -0.164 0.000 1.183 300 T CA -0.149 62.005 62.100 0.091 0.000 1.020 300 T CB 0.600 69.659 68.868 0.318 0.000 1.165 300 T HN 0.432 nan 8.240 nan 0.000 0.482 301 Y N 1.231 121.773 120.300 0.403 0.000 2.524 301 Y HA 0.433 4.908 4.550 -0.125 0.000 0.276 301 Y C 1.174 177.372 175.900 0.498 0.000 1.155 301 Y CA -0.205 58.142 58.100 0.413 0.000 1.165 301 Y CB 1.250 39.976 38.460 0.444 0.000 1.306 301 Y HN 0.670 nan 8.280 nan 0.000 0.522 302 T N -1.403 113.569 114.554 0.697 0.000 2.626 302 T HA 0.558 4.833 4.350 -0.125 0.000 0.299 302 T C -1.241 173.727 174.700 0.446 0.000 1.181 302 T CA -0.313 62.123 62.100 0.560 0.000 1.053 302 T CB 1.412 70.527 68.868 0.412 0.000 1.566 302 T HN -0.143 nan 8.240 nan 0.000 0.486 303 T N 0.914 115.659 114.554 0.318 0.000 2.893 303 T HA 0.666 4.941 4.350 -0.125 0.000 0.291 303 T C -1.515 173.260 174.700 0.125 0.000 1.028 303 T CA -0.451 61.812 62.100 0.272 0.000 0.995 303 T CB 1.069 70.180 68.868 0.405 0.000 1.051 303 T HN 0.596 nan 8.240 nan 0.000 0.470 304 H N 0.329 119.453 119.070 0.090 0.000 2.768 304 H HA 0.543 5.024 4.556 -0.125 0.000 0.371 304 H C -0.807 174.523 175.328 0.003 0.000 1.151 304 H CA -1.035 55.024 56.048 0.019 0.000 1.165 304 H CB 1.718 31.448 29.762 -0.053 0.000 1.722 304 H HN 0.253 nan 8.280 nan 0.000 0.543 305 L N 2.671 123.984 121.223 0.150 0.000 2.312 305 L HA 0.388 4.653 4.340 -0.125 0.000 0.281 305 L C -0.586 176.341 176.870 0.094 0.000 1.070 305 L CA -0.818 54.096 54.840 0.123 0.000 0.805 305 L CB 1.285 43.460 42.059 0.193 0.000 1.174 305 L HN 0.245 nan 8.230 nan 0.000 0.434 306 V N 2.986 122.949 119.914 0.082 0.000 2.495 306 V HA 0.424 4.469 4.120 -0.125 0.000 0.298 306 V C -0.318 175.792 176.094 0.027 0.000 1.031 306 V CA -0.667 61.650 62.300 0.029 0.000 0.871 306 V CB 1.692 33.519 31.823 0.007 0.000 0.988 306 V HN 0.751 nan 8.190 nan 0.000 0.432 307 Q N 1.679 121.441 119.800 -0.063 0.000 2.387 307 Q HA 0.461 4.726 4.340 -0.125 0.000 0.273 307 Q C -1.049 174.908 176.000 -0.073 0.000 1.089 307 Q CA -0.837 54.898 55.803 -0.113 0.000 0.824 307 Q CB 2.657 31.209 28.738 -0.310 0.000 1.367 307 Q HN 0.818 nan 8.270 nan 0.000 0.443 308 D N -0.653 119.716 120.400 -0.052 0.000 2.383 308 D HA 0.412 4.977 4.640 -0.125 0.000 0.248 308 D C 0.606 176.876 176.300 -0.049 0.000 1.170 308 D CA 1.145 55.125 54.000 -0.033 0.000 0.977 308 D CB 0.741 41.529 40.800 -0.020 0.000 1.120 308 D HN 0.653 nan 8.370 nan 0.000 0.481 309 G N 0.241 109.021 108.800 -0.032 0.000 2.131 309 G HA2 -0.071 3.815 3.960 -0.125 0.000 0.223 309 G HA3 -0.071 3.815 3.960 -0.125 0.000 0.223 309 G C 0.581 175.473 174.900 -0.013 0.000 0.990 309 G CA 0.102 45.180 45.100 -0.037 0.000 0.671 309 G HN 0.769 nan 8.290 nan 0.000 0.521 310 G N -0.179 108.635 108.800 0.024 0.000 2.503 310 G HA2 0.575 4.460 3.960 -0.125 0.000 0.257 310 G HA3 0.575 4.460 3.960 -0.125 0.000 0.257 310 G C 1.062 176.059 174.900 0.161 0.000 1.214 310 G CA 0.872 46.001 45.100 0.048 0.000 0.839 310 G HN 1.323 nan 8.290 nan 0.000 0.559 311 S N -0.644 115.134 115.700 0.130 0.000 2.523 311 S HA 0.084 4.479 4.470 -0.125 0.000 0.217 311 S C 0.350 175.070 174.600 0.199 0.000 0.996 311 S CA -0.059 58.264 58.200 0.204 0.000 0.921 311 S CB 0.412 63.666 63.200 0.089 0.000 0.829 311 S HN 0.482 nan 8.310 nan 0.000 0.495 312 D N 2.373 122.788 120.400 0.026 0.000 2.347 312 D HA 0.207 4.772 4.640 -0.125 0.000 0.235 312 D C 0.789 176.798 176.300 -0.484 0.000 1.149 312 D CA -0.133 53.791 54.000 -0.127 0.000 0.850 312 D CB 1.370 42.117 40.800 -0.087 0.000 1.061 312 D HN 0.387 nan 8.370 nan 0.000 0.487 313 E N 3.237 123.045 120.200 -0.654 0.000 2.153 313 E HA -0.132 4.143 4.350 -0.125 0.000 0.194 313 E C 1.688 178.038 176.600 -0.417 0.000 0.988 313 E CA 0.642 56.384 56.400 -1.096 0.000 0.811 313 E CB 0.200 29.585 29.700 -0.524 0.000 0.746 313 E HN 0.584 nan 8.360 nan 0.000 0.466 314 L N 0.085 121.243 121.223 -0.109 0.000 2.191 314 L HA -0.123 4.142 4.340 -0.125 0.000 0.212 314 L C 2.311 179.273 176.870 0.152 0.000 1.103 314 L CA 0.960 55.862 54.840 0.103 0.000 0.769 314 L CB -0.215 41.806 42.059 -0.064 0.000 0.908 314 L HN 0.187 nan 8.230 nan 0.000 0.438 315 A N -0.802 121.982 122.820 -0.060 0.000 2.238 315 A HA 0.365 4.611 4.320 -0.125 0.000 0.210 315 A C 1.627 179.046 177.584 -0.275 0.000 1.179 315 A CA 0.642 52.671 52.037 -0.013 0.000 0.827 315 A CB -0.055 18.926 19.000 -0.031 0.000 0.856 315 A HN 0.460 nan 8.150 nan 0.000 0.488 316 G N -1.738 106.550 108.800 -0.853 0.000 2.142 316 G HA2 -0.158 3.728 3.960 -0.125 0.000 0.225 316 G HA3 -0.158 3.728 3.960 -0.125 0.000 0.225 316 G C 0.232 174.718 174.900 -0.690 0.000 1.015 316 G CA -0.261 43.861 45.100 -1.630 0.000 0.716 316 G HN 0.892 nan 8.290 nan 0.000 0.508 317 F N -3.010 116.712 119.950 -0.380 0.000 3.039 317 F HA -0.169 4.283 4.527 -0.125 0.000 0.287 317 F C 1.042 176.744 175.800 -0.162 0.000 0.956 317 F CA 1.274 59.144 58.000 -0.216 0.000 0.971 317 F CB -1.964 36.917 39.000 -0.197 0.000 0.943 317 F HN 1.230 nan 8.300 nan 0.000 0.766 318 V N -2.897 117.000 119.914 -0.030 0.000 3.102 318 V HA 0.797 4.842 4.120 -0.125 0.000 0.312 318 V C -0.188 175.877 176.094 -0.048 0.000 1.135 318 V CA -1.628 60.653 62.300 -0.031 0.000 1.022 318 V CB 2.805 34.606 31.823 -0.036 0.000 1.056 318 V HN 0.104 nan 8.190 nan 0.000 0.436 319 K N 1.802 122.159 120.400 -0.072 0.000 2.323 319 K HA 0.705 4.950 4.320 -0.125 0.000 0.259 319 K C -0.622 175.907 176.600 -0.119 0.000 0.947 319 K CA -0.345 55.880 56.287 -0.103 0.000 0.819 319 K CB 2.082 34.498 32.500 -0.139 0.000 1.109 319 K HN 1.070 nan 8.250 nan 0.000 0.429 320 T N -1.062 113.410 114.554 -0.137 0.000 2.887 320 T HA 0.842 5.117 4.350 -0.125 0.000 0.288 320 T C 0.156 174.678 174.700 -0.297 0.000 1.021 320 T CA -0.839 61.152 62.100 -0.181 0.000 1.000 320 T CB 2.084 70.848 68.868 -0.174 0.000 1.034 320 T HN 0.693 nan 8.240 nan 0.000 0.467 321 G N 0.517 109.135 108.800 -0.304 0.000 2.554 321 G HA2 0.512 4.397 3.960 -0.125 0.000 0.306 321 G HA3 0.512 4.397 3.960 -0.125 0.000 0.306 321 G C -0.841 173.943 174.900 -0.193 0.000 1.320 321 G CA -0.614 44.261 45.100 -0.375 0.000 0.800 321 G HN 1.062 nan 8.290 nan 0.000 0.481 322 H N -2.080 117.007 119.070 0.029 0.000 2.662 322 H HA 0.502 4.983 4.556 -0.125 0.000 0.268 322 H C -0.075 175.295 175.328 0.071 0.000 1.152 322 H CA -0.228 55.869 56.048 0.083 0.000 1.072 322 H CB 0.200 30.032 29.762 0.117 0.000 1.660 322 H HN 0.333 nan 8.280 nan 0.000 0.584 323 T N 1.842 116.432 114.554 0.060 0.000 2.791 323 T HA 0.395 4.670 4.350 -0.125 0.000 0.288 323 T C 0.264 175.047 174.700 0.139 0.000 0.999 323 T CA -0.879 61.291 62.100 0.118 0.000 0.952 323 T CB 1.623 70.537 68.868 0.077 0.000 0.938 323 T HN 0.305 nan 8.240 nan 0.000 0.444 324 R N 1.349 121.887 120.500 0.065 0.000 2.649 324 R HA 0.465 4.730 4.340 -0.125 0.000 0.270 324 R C 1.685 177.938 176.300 -0.080 0.000 1.105 324 R CA -0.406 55.654 56.100 -0.066 0.000 1.193 324 R CB 0.274 30.523 30.300 -0.084 0.000 1.120 324 R HN 0.714 nan 8.270 nan 0.000 0.561 325 A N 1.372 123.993 122.820 -0.330 0.000 1.978 325 A HA -0.204 4.041 4.320 -0.125 0.000 0.220 325 A C 1.267 178.833 177.584 -0.031 0.000 1.170 325 A CA 2.071 54.013 52.037 -0.158 0.000 0.636 325 A CB -0.500 18.328 19.000 -0.286 0.000 0.810 325 A HN 0.842 nan 8.150 nan 0.000 0.448 326 D N -2.668 117.704 120.400 -0.046 0.000 2.328 326 D HA 0.305 4.870 4.640 -0.125 0.000 0.226 326 D C 1.150 177.460 176.300 0.016 0.000 1.066 326 D CA 0.945 54.941 54.000 -0.008 0.000 0.861 326 D CB -0.418 40.374 40.800 -0.013 0.000 0.912 326 D HN 0.754 nan 8.370 nan 0.000 0.521 327 G N 0.276 109.093 108.800 0.029 0.000 2.234 327 G HA2 -0.283 3.603 3.960 -0.125 0.000 0.235 327 G HA3 -0.283 3.603 3.960 -0.125 0.000 0.235 327 G C 0.554 175.486 174.900 0.054 0.000 0.997 327 G CA 0.324 45.453 45.100 0.048 0.000 0.623 327 G HN 0.784 nan 8.290 nan 0.000 0.514 328 T N 0.337 114.916 114.554 0.042 0.000 2.916 328 T HA 0.535 4.810 4.350 -0.125 0.000 0.303 328 T C 0.188 174.932 174.700 0.074 0.000 1.025 328 T CA 0.029 62.160 62.100 0.052 0.000 1.142 328 T CB 1.693 70.586 68.868 0.042 0.000 0.947 328 T HN 0.325 nan 8.240 nan 0.000 0.544 329 Q N 1.999 121.853 119.800 0.090 0.000 2.227 329 Q HA 0.362 4.627 4.340 -0.125 0.000 0.245 329 Q C 1.498 177.561 176.000 0.104 0.000 0.926 329 Q CA -0.554 55.322 55.803 0.121 0.000 0.895 329 Q CB 1.740 30.543 28.738 0.107 0.000 1.230 329 Q HN 0.761 nan 8.270 nan 0.000 0.450 330 L N 0.002 121.289 121.223 0.107 0.000 2.046 330 L HA -0.053 4.213 4.340 -0.125 0.000 0.208 330 L C 1.199 178.180 176.870 0.184 0.000 1.077 330 L CA 1.492 56.364 54.840 0.054 0.000 0.747 330 L CB -0.149 41.890 42.059 -0.034 0.000 0.896 330 L HN 0.764 nan 8.230 nan 0.000 0.432 331 G N -2.214 106.686 108.800 0.167 0.000 2.490 331 G HA2 0.207 4.092 3.960 -0.125 0.000 0.308 331 G HA3 0.207 4.092 3.960 -0.125 0.000 0.308 331 G C -1.095 173.877 174.900 0.119 0.000 1.286 331 G CA -0.588 44.617 45.100 0.176 0.000 0.825 331 G HN -0.210 nan 8.290 nan 0.000 0.479 332 T N 1.664 116.285 114.554 0.112 0.000 2.905 332 T HA 0.227 4.502 4.350 -0.125 0.000 0.299 332 T C 0.536 175.327 174.700 0.151 0.000 1.024 332 T CA 0.604 62.764 62.100 0.100 0.000 1.151 332 T CB 0.370 69.272 68.868 0.058 0.000 0.987 332 T HN 0.461 nan 8.240 nan 0.000 0.535 333 Q N 1.781 121.635 119.800 0.090 0.000 2.373 333 Q HA 0.408 4.673 4.340 -0.125 0.000 0.255 333 Q C 0.660 176.700 176.000 0.066 0.000 0.980 333 Q CA -0.475 55.342 55.803 0.024 0.000 0.882 333 Q CB 0.726 29.444 28.738 -0.033 0.000 1.249 333 Q HN 0.829 nan 8.270 nan 0.000 0.438 334 S N -0.275 115.332 115.700 -0.155 0.000 2.801 334 S HA 0.222 4.617 4.470 -0.125 0.000 0.312 334 S C 0.269 174.615 174.600 -0.423 0.000 1.112 334 S CA -0.681 57.196 58.200 -0.539 0.000 0.943 334 S CB 1.139 63.708 63.200 -1.053 0.000 1.269 334 S HN 0.641 nan 8.310 nan 0.000 0.558 335 D N -0.308 119.778 120.400 -0.523 0.000 2.371 335 D HA 0.152 4.717 4.640 -0.125 0.000 0.221 335 D C -0.006 176.133 176.300 -0.267 0.000 0.986 335 D CA 0.819 54.622 54.000 -0.330 0.000 0.899 335 D CB -0.139 40.466 40.800 -0.325 0.000 0.902 335 D HN 0.464 nan 8.370 nan 0.000 0.530 336 M N -1.067 118.308 119.600 -0.376 0.000 2.190 336 M HA 0.320 4.725 4.480 -0.125 0.000 0.312 336 M C 1.292 177.401 176.300 -0.317 0.000 0.990 336 M CA -0.697 54.420 55.300 -0.305 0.000 0.927 336 M CB 2.318 34.659 32.600 -0.432 0.000 1.571 336 M HN -0.116 nan 8.290 nan 0.000 0.427 337 G N 3.696 112.452 108.800 -0.073 0.000 2.503 337 G HA2 -0.211 3.674 3.960 -0.125 0.000 0.221 337 G HA3 -0.211 3.674 3.960 -0.125 0.000 0.221 337 G C 1.095 176.069 174.900 0.124 0.000 1.131 337 G CA 0.855 45.973 45.100 0.030 0.000 0.756 337 G HN 0.965 nan 8.290 nan 0.000 0.572 338 W N -0.381 121.026 121.300 0.179 0.000 2.595 338 W HA 0.335 4.920 4.660 -0.124 0.000 0.257 338 W C 0.326 177.047 176.519 0.337 0.000 1.267 338 W CA -0.344 57.176 57.345 0.292 0.000 1.300 338 W CB -0.615 28.999 29.460 0.257 0.000 1.120 338 W HN 0.042 nan 8.180 nan 0.000 0.618 339 L N 2.928 123.856 121.223 -0.492 0.000 2.277 339 L HA 0.338 4.604 4.340 -0.125 0.000 0.284 339 L C -0.340 176.448 176.870 -0.137 0.000 1.028 339 L CA -0.134 54.416 54.840 -0.482 0.000 0.835 339 L CB 1.048 42.413 42.059 -1.156 0.000 1.215 339 L HN -0.136 nan 8.230 nan 0.000 0.425 340 Q N 2.335 122.205 119.800 0.117 0.000 2.348 340 Q HA 0.393 4.658 4.340 -0.125 0.000 0.271 340 Q C -0.705 175.534 176.000 0.400 0.000 1.067 340 Q CA -0.896 55.030 55.803 0.205 0.000 0.839 340 Q CB 2.526 31.342 28.738 0.129 0.000 1.354 340 Q HN 0.478 nan 8.270 nan 0.000 0.447 341 T N 2.109 116.911 114.554 0.414 0.000 2.769 341 T HA 0.142 4.417 4.350 -0.125 0.000 0.293 341 T C -1.071 173.873 174.700 0.407 0.000 0.931 341 T CA 0.475 62.834 62.100 0.432 0.000 1.139 341 T CB -0.166 68.814 68.868 0.186 0.000 0.881 341 T HN 0.360 nan 8.240 nan 0.000 0.532 342 Y N 2.292 122.753 120.300 0.268 0.000 2.517 342 Y HA 0.435 4.910 4.550 -0.125 0.000 0.328 342 Y C 1.041 176.779 175.900 -0.269 0.000 1.130 342 Y CA -1.029 57.106 58.100 0.060 0.000 1.280 342 Y CB 0.290 38.845 38.460 0.159 0.000 1.101 342 Y HN 0.687 nan 8.280 nan 0.000 0.610 343 G N 3.104 111.438 108.800 -0.778 0.000 2.469 343 G HA2 -0.219 3.666 3.960 -0.125 0.000 0.219 343 G HA3 -0.219 3.666 3.960 -0.125 0.000 0.219 343 G C -0.830 173.497 174.900 -0.956 0.000 1.150 343 G CA 1.012 45.413 45.100 -1.164 0.000 0.763 343 G HN 0.493 nan 8.290 nan 0.000 0.561 344 P HA -0.061 nan 4.420 nan 0.000 0.216 344 P C 2.124 178.694 177.300 -1.217 0.000 1.150 344 P CA 1.683 64.084 63.100 -1.164 0.000 0.837 344 P CB -0.403 30.734 31.700 -0.938 0.000 0.786 345 G N -1.086 107.411 108.800 -0.506 0.000 2.432 345 G HA2 -0.290 3.595 3.960 -0.125 0.000 0.219 345 G HA3 -0.290 3.595 3.960 -0.125 0.000 0.219 345 G C 1.351 176.156 174.900 -0.159 0.000 1.135 345 G CA 0.231 45.297 45.100 -0.057 0.000 0.767 345 G HN 0.166 nan 8.290 nan 0.000 0.550 346 F N 1.598 121.314 119.950 -0.390 0.000 2.134 346 F HA 0.031 4.483 4.527 -0.126 0.000 0.299 346 F C 2.579 178.182 175.800 -0.328 0.000 1.097 346 F CA 1.422 59.273 58.000 -0.249 0.000 1.264 346 F CB -0.419 38.352 39.000 -0.382 0.000 1.001 346 F HN 0.127 nan 8.300 nan 0.000 0.479 347 R N -0.505 119.620 120.500 -0.625 0.000 2.073 347 R HA -0.213 4.052 4.340 -0.125 0.000 0.234 347 R C 2.479 178.515 176.300 -0.439 0.000 1.134 347 R CA 2.281 57.964 56.100 -0.694 0.000 0.952 347 R CB -0.870 28.859 30.300 -0.951 0.000 0.850 347 R HN 0.494 nan 8.270 nan 0.000 0.433 348 W N 0.358 121.321 121.300 -0.563 0.000 2.358 348 W HA -0.181 4.403 4.660 -0.126 0.000 0.303 348 W C 2.078 178.081 176.519 -0.860 0.000 1.208 348 W CA -0.493 56.333 57.345 -0.865 0.000 1.274 348 W CB -0.257 28.272 29.460 -1.552 0.000 1.138 348 W HN 0.199 nan 8.180 nan 0.000 0.515 349 L N 0.692 121.659 121.223 -0.426 0.000 2.046 349 L HA -0.150 4.115 4.340 -0.125 0.000 0.208 349 L C 2.159 179.118 176.870 0.147 0.000 1.077 349 L CA 1.804 56.703 54.840 0.097 0.000 0.747 349 L CB -1.002 41.289 42.059 0.386 0.000 0.896 349 L HN 0.020 nan 8.230 nan 0.000 0.432 350 L N -0.497 120.706 121.223 -0.032 0.000 2.046 350 L HA -0.234 4.031 4.340 -0.125 0.000 0.208 350 L C 2.431 179.334 176.870 0.056 0.000 1.077 350 L CA 1.440 56.255 54.840 -0.042 0.000 0.747 350 L CB -0.827 41.080 42.059 -0.254 0.000 0.896 350 L HN 0.409 nan 8.230 nan 0.000 0.432 351 N N -0.603 118.131 118.700 0.056 0.000 2.120 351 N HA -0.247 4.418 4.740 -0.125 0.000 0.188 351 N C 1.891 177.504 175.510 0.172 0.000 1.024 351 N CA 1.540 54.671 53.050 0.135 0.000 0.852 351 N CB -0.259 38.302 38.487 0.124 0.000 1.003 351 N HN 0.322 nan 8.380 nan 0.000 0.424 352 Y N 2.122 122.459 120.300 0.061 0.000 2.128 352 Y HA -0.138 4.338 4.550 -0.124 0.000 0.284 352 Y C 2.297 178.209 175.900 0.021 0.000 1.154 352 Y CA 1.424 59.586 58.100 0.104 0.000 1.149 352 Y CB -0.473 38.180 38.460 0.321 0.000 0.976 352 Y HN -0.032 nan 8.280 nan 0.000 0.505 353 L N -0.837 120.435 121.223 0.082 0.000 2.056 353 L HA -0.242 4.024 4.340 -0.125 0.000 0.207 353 L C 2.603 179.388 176.870 -0.141 0.000 1.078 353 L CA 1.555 56.303 54.840 -0.154 0.000 0.749 353 L CB -0.903 41.000 42.059 -0.259 0.000 0.901 353 L HN 0.559 nan 8.230 nan 0.000 0.433 354 W N 1.826 123.022 121.300 -0.173 0.000 2.358 354 W HA -0.280 4.304 4.660 -0.126 0.000 0.303 354 W C 2.464 178.899 176.519 -0.140 0.000 1.208 354 W CA 1.506 58.784 57.345 -0.111 0.000 1.274 354 W CB 0.097 29.526 29.460 -0.052 0.000 1.138 354 W HN 0.059 nan 8.180 nan 0.000 0.515 355 K N 1.137 121.347 120.400 -0.317 0.000 2.057 355 K HA -0.082 4.163 4.320 -0.125 0.000 0.206 355 K C 2.162 178.448 176.600 -0.523 0.000 1.050 355 K CA 2.235 58.249 56.287 -0.454 0.000 0.935 355 K CB -0.885 31.465 32.500 -0.251 0.000 0.715 355 K HN 0.056 nan 8.250 nan 0.000 0.439 356 A N -0.807 121.612 122.820 -0.669 0.000 1.897 356 A HA -0.064 4.181 4.320 -0.125 0.000 0.215 356 A C 1.396 178.424 177.584 -0.927 0.000 1.181 356 A CA 1.367 52.838 52.037 -0.942 0.000 0.620 356 A CB -0.520 17.573 19.000 -1.512 0.000 0.821 356 A HN 0.418 nan 8.150 nan 0.000 0.443 357 Y N -1.785 118.334 120.300 -0.302 0.000 2.445 357 Y HA 0.256 4.732 4.550 -0.124 0.000 0.247 357 Y C 0.520 176.307 175.900 -0.188 0.000 1.129 357 Y CA -0.647 57.309 58.100 -0.240 0.000 1.251 357 Y CB 0.057 38.259 38.460 -0.431 0.000 1.176 357 Y HN 0.421 nan 8.280 nan 0.000 0.522 358 D N 0.900 121.150 120.400 -0.250 0.000 2.751 358 D HA -0.188 4.377 4.640 -0.125 0.000 0.233 358 D C -0.701 175.641 176.300 0.070 0.000 1.149 358 D CA 0.770 54.521 54.000 -0.415 0.000 0.682 358 D CB -0.453 40.153 40.800 -0.323 0.000 1.068 358 D HN 0.004 nan 8.370 nan 0.000 0.429 359 K N -0.017 120.612 120.400 0.382 0.000 2.371 359 K HA 0.512 4.757 4.320 -0.125 0.000 0.251 359 K C -2.605 174.421 176.600 0.710 0.000 0.934 359 K CA -1.971 54.664 56.287 0.580 0.000 0.798 359 K CB 1.572 34.396 32.500 0.540 0.000 1.204 359 K HN -0.103 nan 8.250 nan 0.000 0.427 360 P HA 0.007 nan 4.420 nan 0.000 0.262 360 P C -0.466 177.119 177.300 0.475 0.000 1.182 360 P CA -0.145 63.167 63.100 0.355 0.000 0.761 360 P CB 0.428 32.313 31.700 0.308 0.000 0.795 361 V N 5.252 125.334 119.914 0.280 0.000 2.465 361 V HA 0.220 4.265 4.120 -0.125 0.000 0.279 361 V C -0.321 175.923 176.094 0.251 0.000 1.045 361 V CA -0.101 62.436 62.300 0.395 0.000 0.938 361 V CB 0.173 32.154 31.823 0.263 0.000 0.986 361 V HN 0.420 nan 8.190 nan 0.000 0.467 362 Y N 2.612 123.162 120.300 0.416 0.000 2.326 362 Y HA 0.435 4.910 4.550 -0.125 0.000 0.331 362 Y C 0.113 176.242 175.900 0.382 0.000 0.962 362 Y CA -0.833 57.450 58.100 0.306 0.000 1.167 362 Y CB 1.992 40.585 38.460 0.222 0.000 1.148 362 Y HN 0.377 nan 8.280 nan 0.000 0.463 363 V N 3.773 123.975 119.914 0.480 0.000 2.352 363 V HA -0.018 4.027 4.120 -0.125 0.000 0.253 363 V C 0.963 177.293 176.094 0.394 0.000 1.083 363 V CA 0.380 62.955 62.300 0.457 0.000 0.993 363 V CB 0.001 32.163 31.823 0.564 0.000 1.111 363 V HN 1.009 nan 8.190 nan 0.000 0.490 364 T N 0.973 115.724 114.554 0.328 0.000 3.118 364 T HA 0.163 4.438 4.350 -0.125 0.000 0.260 364 T C 0.407 175.202 174.700 0.159 0.000 1.139 364 T CA 0.311 62.519 62.100 0.180 0.000 1.085 364 T CB 0.079 69.001 68.868 0.089 0.000 0.934 364 T HN 0.689 nan 8.240 nan 0.000 0.518 365 E N 0.448 120.725 120.200 0.128 0.000 2.388 365 E HA 0.503 4.778 4.350 -0.125 0.000 0.289 365 E C -1.715 174.782 176.600 -0.173 0.000 0.944 365 E CA -0.789 55.663 56.400 0.087 0.000 0.792 365 E CB 1.629 31.339 29.700 0.017 0.000 1.239 365 E HN 0.171 nan 8.360 nan 0.000 0.412 366 N N 1.191 119.825 118.700 -0.111 0.000 2.600 366 N HA 0.584 5.249 4.740 -0.125 0.000 0.272 366 N C -1.389 174.266 175.510 0.242 0.000 1.095 366 N CA -0.163 52.759 53.050 -0.214 0.000 0.993 366 N CB 1.972 40.368 38.487 -0.152 0.000 1.603 366 N HN 0.641 nan 8.380 nan 0.000 0.526 367 G N 0.858 109.833 108.800 0.292 0.000 2.548 367 G HA2 0.582 4.468 3.960 -0.125 0.000 0.301 367 G HA3 0.582 4.468 3.960 -0.125 0.000 0.301 367 G C -2.236 172.692 174.900 0.047 0.000 1.349 367 G CA -0.623 44.704 45.100 0.378 0.000 0.792 367 G HN 0.413 nan 8.290 nan 0.000 0.481 368 F N 1.179 120.986 119.950 -0.238 0.000 2.596 368 F HA 0.722 5.174 4.527 -0.125 0.000 0.311 368 F C -2.595 172.862 175.800 -0.571 0.000 1.116 368 F CA -1.985 55.632 58.000 -0.640 0.000 0.957 368 F CB 3.390 41.661 39.000 -1.214 0.000 1.250 368 F HN 0.280 nan 8.300 nan 0.000 0.444 369 P HA 0.263 nan 4.420 nan 0.000 0.295 369 P C -0.971 175.704 177.300 -1.041 0.000 1.397 369 P CA -0.278 62.078 63.100 -1.240 0.000 0.903 369 P CB 1.864 32.643 31.700 -1.535 0.000 1.028 370 V N 4.799 124.427 119.914 -0.476 0.000 2.617 370 V HA -0.079 3.967 4.120 -0.125 0.000 0.304 370 V C 1.348 177.303 176.094 -0.232 0.000 1.040 370 V CA 0.309 62.497 62.300 -0.187 0.000 1.149 370 V CB -0.270 31.567 31.823 0.024 0.000 0.914 370 V HN 0.548 nan 8.190 nan 0.000 0.487 371 K N 4.122 124.417 120.400 -0.177 0.000 2.436 371 K HA 0.296 4.541 4.320 -0.125 0.000 0.282 371 K C 1.176 177.732 176.600 -0.073 0.000 1.044 371 K CA 0.867 57.069 56.287 -0.142 0.000 1.028 371 K CB -0.074 32.371 32.500 -0.092 0.000 0.919 371 K HN 1.084 nan 8.250 nan 0.000 0.474 372 G N 3.214 111.972 108.800 -0.069 0.000 2.155 372 G HA2 -0.329 3.556 3.960 -0.125 0.000 0.257 372 G HA3 -0.329 3.556 3.960 -0.125 0.000 0.257 372 G C 0.640 175.532 174.900 -0.013 0.000 0.983 372 G CA 0.629 45.711 45.100 -0.029 0.000 0.676 372 G HN 0.854 nan 8.290 nan 0.000 0.528 373 E N -0.066 120.118 120.200 -0.026 0.000 2.204 373 E HA -0.174 4.101 4.350 -0.125 0.000 0.195 373 E C 2.147 178.770 176.600 0.038 0.000 0.990 373 E CA 1.233 57.637 56.400 0.006 0.000 0.821 373 E CB -0.145 29.552 29.700 -0.006 0.000 0.750 373 E HN 0.548 nan 8.360 nan 0.000 0.477 374 N N 0.733 119.453 118.700 0.034 0.000 2.364 374 N HA -0.134 4.531 4.740 -0.125 0.000 0.183 374 N C 0.730 176.283 175.510 0.071 0.000 1.022 374 N CA 1.290 54.381 53.050 0.069 0.000 0.883 374 N CB 0.118 38.648 38.487 0.072 0.000 0.965 374 N HN 0.144 nan 8.380 nan 0.000 0.438 375 D N -0.506 119.923 120.400 0.048 0.000 2.339 375 D HA 0.072 4.637 4.640 -0.125 0.000 0.217 375 D C -0.101 176.223 176.300 0.040 0.000 1.050 375 D CA 0.149 54.175 54.000 0.043 0.000 0.856 375 D CB 0.505 41.322 40.800 0.030 0.000 0.922 375 D HN 0.323 nan 8.370 nan 0.000 0.518 376 L N 2.502 123.753 121.223 0.046 0.000 2.325 376 L HA 0.341 4.607 4.340 -0.125 0.000 0.279 376 L C -1.993 174.896 176.870 0.032 0.000 1.054 376 L CA -1.780 53.079 54.840 0.032 0.000 0.804 376 L CB 1.312 43.386 42.059 0.026 0.000 1.200 376 L HN -0.242 nan 8.230 nan 0.000 0.436 377 P HA 0.011 nan 4.420 nan 0.000 0.274 377 P C 0.814 178.038 177.300 -0.126 0.000 1.237 377 P CA -0.366 62.715 63.100 -0.032 0.000 0.793 377 P CB 1.683 33.364 31.700 -0.030 0.000 0.977 378 V N 1.662 121.414 119.914 -0.271 0.000 2.317 378 V HA -0.281 3.765 4.120 -0.125 0.000 0.251 378 V C 2.476 178.400 176.094 -0.283 0.000 1.065 378 V CA 2.710 64.675 62.300 -0.559 0.000 1.049 378 V CB -1.122 30.336 31.823 -0.607 0.000 0.651 378 V HN 0.762 nan 8.190 nan 0.000 0.450 379 E N -0.672 119.432 120.200 -0.161 0.000 2.160 379 E HA -0.327 3.948 4.350 -0.125 0.000 0.195 379 E C 1.936 178.495 176.600 -0.068 0.000 0.991 379 E CA 2.097 58.441 56.400 -0.094 0.000 0.810 379 E CB -0.441 29.222 29.700 -0.062 0.000 0.742 379 E HN 0.803 nan 8.360 nan 0.000 0.466 380 Q N 0.161 119.923 119.800 -0.065 0.000 2.259 380 Q HA 0.192 4.457 4.340 -0.125 0.000 0.201 380 Q C 2.286 178.271 176.000 -0.025 0.000 0.938 380 Q CA 0.783 56.566 55.803 -0.033 0.000 0.872 380 Q CB 0.084 28.810 28.738 -0.020 0.000 0.971 380 Q HN 0.396 nan 8.270 nan 0.000 0.494 381 A N 1.110 123.904 122.820 -0.043 0.000 1.933 381 A HA -0.158 4.088 4.320 -0.125 0.000 0.218 381 A C 2.315 179.906 177.584 0.013 0.000 1.175 381 A CA 1.677 53.715 52.037 0.002 0.000 0.628 381 A CB -0.927 18.097 19.000 0.041 0.000 0.814 381 A HN 0.317 nan 8.150 nan 0.000 0.444 382 V N -2.080 117.817 119.914 -0.028 0.000 2.594 382 V HA -0.121 3.924 4.120 -0.125 0.000 0.253 382 V C 0.304 176.413 176.094 0.025 0.000 1.069 382 V CA 1.703 64.006 62.300 0.005 0.000 1.082 382 V CB -0.823 30.990 31.823 -0.016 0.000 0.680 382 V HN 0.410 nan 8.190 nan 0.000 0.469 383 D N 2.836 123.244 120.400 0.014 0.000 2.845 383 D HA 0.132 4.697 4.640 -0.125 0.000 0.235 383 D C 0.007 176.324 176.300 0.027 0.000 1.158 383 D CA 0.164 54.176 54.000 0.019 0.000 0.990 383 D CB 0.094 40.899 40.800 0.008 0.000 1.094 383 D HN 0.758 nan 8.370 nan 0.000 0.486 384 D N -0.100 120.327 120.400 0.046 0.000 2.801 384 D HA -0.029 4.536 4.640 -0.125 0.000 0.232 384 D C 0.994 177.320 176.300 0.043 0.000 1.128 384 D CA -0.291 53.746 54.000 0.060 0.000 1.003 384 D CB 0.129 40.987 40.800 0.096 0.000 1.110 384 D HN -0.114 nan 8.370 nan 0.000 0.477 385 T N 0.435 114.999 114.554 0.017 0.000 2.620 385 T HA -0.239 4.036 4.350 -0.125 0.000 0.267 385 T C 1.045 175.714 174.700 -0.051 0.000 1.044 385 T CA 1.843 63.932 62.100 -0.018 0.000 1.161 385 T CB -0.102 68.757 68.868 -0.015 0.000 0.862 385 T HN 0.340 nan 8.240 nan 0.000 0.438 386 D N 0.125 120.512 120.400 -0.022 0.000 2.178 386 D HA -0.033 4.532 4.640 -0.125 0.000 0.202 386 D C 2.215 178.346 176.300 -0.281 0.000 0.974 386 D CA 0.734 54.668 54.000 -0.109 0.000 0.841 386 D CB -0.298 40.538 40.800 0.060 0.000 0.953 386 D HN 0.350 nan 8.370 nan 0.000 0.478 387 R N 0.579 121.053 120.500 -0.044 0.000 2.090 387 R HA -0.074 4.191 4.340 -0.125 0.000 0.228 387 R C 2.101 178.404 176.300 0.006 0.000 1.110 387 R CA 0.983 57.082 56.100 -0.001 0.000 0.973 387 R CB 0.107 30.539 30.300 0.221 0.000 0.869 387 R HN 0.158 nan 8.270 nan 0.000 0.440 388 Q N -0.278 119.514 119.800 -0.014 0.000 2.084 388 Q HA -0.112 4.154 4.340 -0.125 0.000 0.202 388 Q C 2.124 177.927 176.000 -0.328 0.000 0.978 388 Q CA 1.742 57.461 55.803 -0.140 0.000 0.844 388 Q CB -0.110 28.525 28.738 -0.172 0.000 0.898 388 Q HN 0.418 nan 8.270 nan 0.000 0.426 389 A N 0.117 122.777 122.820 -0.266 0.000 1.933 389 A HA -0.221 4.024 4.320 -0.125 0.000 0.218 389 A C 1.885 179.313 177.584 -0.260 0.000 1.175 389 A CA 1.294 53.166 52.037 -0.275 0.000 0.628 389 A CB -0.840 18.029 19.000 -0.219 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 Y N -1.043 118.980 120.300 -0.462 0.000 2.114 390 Y HA -0.281 4.194 4.550 -0.125 0.000 0.284 390 Y C 2.213 177.947 175.900 -0.275 0.000 1.143 390 Y CA 2.221 60.029 58.100 -0.487 0.000 1.135 390 Y CB -0.424 37.494 38.460 -0.904 0.000 0.980 390 Y HN 0.359 nan 8.280 nan 0.000 0.499 391 Y N 0.433 120.759 120.300 0.042 0.000 2.274 391 Y HA -0.189 4.285 4.550 -0.125 0.000 0.290 391 Y C 2.755 178.569 175.900 -0.143 0.000 1.145 391 Y CA 1.656 59.787 58.100 0.052 0.000 1.203 391 Y CB -0.644 37.957 38.460 0.235 0.000 0.984 391 Y HN 0.135 nan 8.280 nan 0.000 0.533 392 R N 0.479 120.835 120.500 -0.241 0.000 2.073 392 R HA -0.170 4.095 4.340 -0.125 0.000 0.234 392 R C 1.401 177.554 176.300 -0.245 0.000 1.134 392 R CA 2.102 58.016 56.100 -0.309 0.000 0.952 392 R CB -0.262 29.773 30.300 -0.440 0.000 0.850 392 R HN 0.226 nan 8.270 nan 0.000 0.433 393 D N -0.442 119.820 120.400 -0.230 0.000 2.117 393 D HA -0.150 4.416 4.640 -0.125 0.000 0.198 393 D C 1.740 177.854 176.300 -0.310 0.000 0.982 393 D CA 1.280 55.119 54.000 -0.268 0.000 0.828 393 D CB -0.350 40.286 40.800 -0.272 0.000 0.967 393 D HN 0.302 nan 8.370 nan 0.000 0.464 394 Y N 0.896 120.946 120.300 -0.418 0.000 2.337 394 Y HA -0.090 4.384 4.550 -0.126 0.000 0.293 394 Y C 2.658 178.426 175.900 -0.220 0.000 1.123 394 Y CA 1.296 59.228 58.100 -0.280 0.000 1.201 394 Y CB -0.819 37.356 38.460 -0.474 0.000 1.011 394 Y HN 0.046 nan 8.280 nan 0.000 0.545 395 T N -2.325 111.985 114.554 -0.406 0.000 2.904 395 T HA -0.152 4.123 4.350 -0.125 0.000 0.267 395 T C 1.708 175.919 174.700 -0.815 0.000 1.059 395 T CA 1.354 62.840 62.100 -1.024 0.000 1.137 395 T CB -0.178 67.368 68.868 -2.204 0.000 0.879 395 T HN 0.157 nan 8.240 nan 0.000 0.467 396 E N 2.430 122.311 120.200 -0.532 0.000 2.072 396 E HA 0.061 4.336 4.350 -0.125 0.000 0.191 396 E C 2.315 178.750 176.600 -0.276 0.000 0.985 396 E CA 1.464 57.684 56.400 -0.301 0.000 0.801 396 E CB -0.936 28.619 29.700 -0.241 0.000 0.750 396 E HN 0.575 nan 8.360 nan 0.000 0.452 397 A N 0.583 123.218 122.820 -0.309 0.000 1.933 397 A HA -0.122 4.123 4.320 -0.125 0.000 0.218 397 A C 2.229 179.605 177.584 -0.348 0.000 1.175 397 A CA 1.547 53.370 52.037 -0.356 0.000 0.628 397 A CB -0.834 17.938 19.000 -0.379 0.000 0.814 397 A HN 0.400 nan 8.150 nan 0.000 0.444 398 L N -0.758 120.303 121.223 -0.271 0.000 2.017 398 L HA -0.116 4.149 4.340 -0.125 0.000 0.208 398 L C 2.234 178.980 176.870 -0.206 0.000 1.073 398 L CA 2.165 56.849 54.840 -0.260 0.000 0.745 398 L CB -0.604 41.387 42.059 -0.114 0.000 0.894 398 L HN 0.317 nan 8.230 nan 0.000 0.432 399 L N -0.374 120.756 121.223 -0.156 0.000 2.046 399 L HA -0.237 4.028 4.340 -0.125 0.000 0.208 399 L C 2.524 179.316 176.870 -0.131 0.000 1.077 399 L CA 1.901 56.680 54.840 -0.101 0.000 0.747 399 L CB -0.716 41.341 42.059 -0.003 0.000 0.896 399 L HN 0.480 nan 8.230 nan 0.000 0.432 400 Q N -0.792 118.915 119.800 -0.154 0.000 2.046 400 Q HA -0.160 4.105 4.340 -0.125 0.000 0.200 400 Q C 2.294 178.211 176.000 -0.139 0.000 0.975 400 Q CA 1.542 57.260 55.803 -0.142 0.000 0.836 400 Q CB -0.458 28.177 28.738 -0.172 0.000 0.896 400 Q HN 0.671 nan 8.270 nan 0.000 0.428 401 A N 0.518 123.224 122.820 -0.190 0.000 1.917 401 A HA -0.176 4.069 4.320 -0.125 0.000 0.219 401 A C 2.300 179.805 177.584 -0.131 0.000 1.182 401 A CA 1.752 53.686 52.037 -0.172 0.000 0.633 401 A CB -0.688 18.155 19.000 -0.261 0.000 0.819 401 A HN 0.207 nan 8.150 nan 0.000 0.448 402 V N -0.192 119.639 119.914 -0.139 0.000 2.278 402 V HA -0.160 3.885 4.120 -0.125 0.000 0.238 402 V C 2.975 179.008 176.094 -0.101 0.000 1.039 402 V CA 2.268 64.492 62.300 -0.125 0.000 1.017 402 V CB -1.470 30.284 31.823 -0.116 0.000 0.657 402 V HN 0.777 nan 8.190 nan 0.000 0.462 403 T N -1.419 113.076 114.554 -0.098 0.000 2.833 403 T HA -0.236 4.040 4.350 -0.125 0.000 0.269 403 T C 1.643 176.308 174.700 -0.058 0.000 1.054 403 T CA 2.081 64.135 62.100 -0.077 0.000 1.135 403 T CB -0.069 68.749 68.868 -0.082 0.000 0.869 403 T HN 0.619 nan 8.240 nan 0.000 0.466 404 E N 0.632 120.797 120.200 -0.058 0.000 2.083 404 E HA -0.059 4.217 4.350 -0.125 0.000 0.193 404 E C 1.770 178.358 176.600 -0.020 0.000 0.950 404 E CA 0.481 56.859 56.400 -0.037 0.000 0.849 404 E CB 0.150 29.828 29.700 -0.038 0.000 0.827 404 E HN 0.304 nan 8.360 nan 0.000 0.465 405 D N -0.203 120.185 120.400 -0.020 0.000 2.144 405 D HA -0.067 4.498 4.640 -0.125 0.000 0.199 405 D C 1.140 177.451 176.300 0.018 0.000 0.984 405 D CA 1.715 55.721 54.000 0.011 0.000 0.834 405 D CB -0.099 40.714 40.800 0.022 0.000 0.955 405 D HN 0.491 nan 8.370 nan 0.000 0.465 406 G N -0.171 108.618 108.800 -0.020 0.000 2.131 406 G HA2 -0.081 3.805 3.960 -0.125 0.000 0.201 406 G HA3 -0.081 3.805 3.960 -0.125 0.000 0.201 406 G C 0.262 175.110 174.900 -0.086 0.000 1.000 406 G CA 0.156 45.241 45.100 -0.025 0.000 0.680 406 G HN 0.617 nan 8.290 nan 0.000 0.514 407 A N 0.108 122.845 122.820 -0.138 0.000 2.363 407 A HA 0.564 4.809 4.320 -0.125 0.000 0.270 407 A C 0.267 177.500 177.584 -0.585 0.000 1.121 407 A CA 0.115 51.974 52.037 -0.297 0.000 0.800 407 A CB 0.607 19.552 19.000 -0.092 0.000 1.052 407 A HN 0.321 nan 8.150 nan 0.000 0.493 408 D N 2.568 122.214 120.400 -1.256 0.000 2.402 408 D HA 0.362 4.927 4.640 -0.125 0.000 0.235 408 D C -0.870 175.153 176.300 -0.463 0.000 1.226 408 D CA 0.334 53.742 54.000 -0.986 0.000 0.918 408 D CB 0.254 40.011 40.800 -1.737 0.000 1.043 408 D HN 0.110 nan 8.370 nan 0.000 0.506 409 V N 5.581 125.360 119.914 -0.225 0.000 2.483 409 V HA 0.405 4.450 4.120 -0.125 0.000 0.297 409 V C 1.035 177.124 176.094 -0.007 0.000 1.027 409 V CA -0.714 61.549 62.300 -0.063 0.000 0.855 409 V CB 1.885 33.743 31.823 0.058 0.000 0.995 409 V HN 0.420 nan 8.190 nan 0.000 0.424 410 R N 2.477 122.744 120.500 -0.388 0.000 2.476 410 R HA 0.484 4.749 4.340 -0.125 0.000 0.276 410 R C 0.606 176.101 176.300 -1.341 0.000 0.941 410 R CA 0.191 55.882 56.100 -0.682 0.000 1.088 410 R CB 1.572 31.455 30.300 -0.695 0.000 1.216 410 R HN 0.788 nan 8.270 nan 0.000 0.533 411 G N 0.166 108.295 108.800 -1.118 0.000 2.720 411 G HA2 0.418 4.303 3.960 -0.125 0.000 0.295 411 G HA3 0.418 4.303 3.960 -0.125 0.000 0.295 411 G C -2.269 172.532 174.900 -0.165 0.000 1.437 411 G CA -0.403 44.168 45.100 -0.882 0.000 0.886 411 G HN 0.071 nan 8.290 nan 0.000 0.509 412 Y N 0.700 120.809 120.300 -0.320 0.000 2.362 412 Y HA 0.686 5.161 4.550 -0.125 0.000 0.326 412 Y C -1.904 173.824 175.900 -0.286 0.000 1.083 412 Y CA -1.358 56.788 58.100 0.077 0.000 1.073 412 Y CB 1.553 40.303 38.460 0.482 0.000 1.211 412 Y HN 0.443 nan 8.280 nan 0.000 0.433 413 F N 4.446 124.186 119.950 -0.350 0.000 2.477 413 F HA 0.618 5.070 4.527 -0.124 0.000 0.335 413 F C 0.764 176.416 175.800 -0.246 0.000 1.130 413 F CA -0.973 56.882 58.000 -0.243 0.000 0.948 413 F CB 2.028 40.959 39.000 -0.115 0.000 1.154 413 F HN 0.699 nan 8.300 nan 0.000 0.439 414 G N 2.587 111.425 108.800 0.064 0.000 2.432 414 G HA2 0.108 3.993 3.960 -0.125 0.000 0.257 414 G HA3 0.108 3.993 3.960 -0.125 0.000 0.257 414 G C -1.528 173.739 174.900 0.612 0.000 1.238 414 G CA -0.365 44.971 45.100 0.393 0.000 0.838 414 G HN 0.730 nan 8.290 nan 0.000 0.547 415 W N 3.212 124.784 121.300 0.454 0.000 2.361 415 W HA 0.606 5.191 4.660 -0.124 0.000 0.314 415 W C -0.620 176.172 176.519 0.456 0.000 1.041 415 W CA -0.825 56.739 57.345 0.365 0.000 1.241 415 W CB 1.720 31.327 29.460 0.244 0.000 1.279 415 W HN 0.539 nan 8.180 nan 0.000 0.436 416 S N 3.799 119.456 115.700 -0.073 0.000 2.740 416 S HA 0.335 4.730 4.470 -0.125 0.000 0.300 416 S C 0.345 174.841 174.600 -0.173 0.000 1.147 416 S CA -0.628 57.290 58.200 -0.470 0.000 0.871 416 S CB 1.426 63.811 63.200 -1.359 0.000 1.173 416 S HN 0.529 nan 8.310 nan 0.000 0.510 417 L N 1.814 122.924 121.223 -0.188 0.000 2.017 417 L HA 0.350 4.615 4.340 -0.125 0.000 0.208 417 L C -0.094 176.661 176.870 -0.192 0.000 1.073 417 L CA 1.912 56.594 54.840 -0.264 0.000 0.745 417 L CB -0.413 41.595 42.059 -0.085 0.000 0.894 417 L HN 0.617 nan 8.230 nan 0.000 0.432 418 L N -0.957 120.171 121.223 -0.158 0.000 2.333 418 L HA 0.402 4.667 4.340 -0.125 0.000 0.263 418 L C -0.668 176.155 176.870 -0.078 0.000 1.014 418 L CA -1.276 53.500 54.840 -0.107 0.000 0.820 418 L CB 1.248 43.253 42.059 -0.090 0.000 1.352 418 L HN -0.204 nan 8.230 nan 0.000 0.421 419 D N 1.638 122.008 120.400 -0.051 0.000 2.414 419 D HA 0.252 4.818 4.640 -0.125 0.000 0.242 419 D C -0.541 175.842 176.300 0.140 0.000 1.129 419 D CA 0.503 54.523 54.000 0.032 0.000 0.885 419 D CB 0.791 41.560 40.800 -0.051 0.000 1.198 419 D HN 0.654 nan 8.370 nan 0.000 0.437 420 N N -0.409 118.418 118.700 0.211 0.000 3.449 420 N HA 0.243 4.908 4.740 -0.125 0.000 0.312 420 N C -1.321 174.244 175.510 0.091 0.000 1.582 420 N CA -0.876 52.320 53.050 0.243 0.000 0.850 420 N CB 0.131 38.645 38.487 0.045 0.000 1.822 420 N HN 0.191 nan 8.380 nan 0.000 0.577 421 F N 1.214 120.969 119.950 -0.325 0.000 2.502 421 F HA 0.276 4.728 4.527 -0.126 0.000 0.371 421 F C 0.235 175.621 175.800 -0.690 0.000 1.083 421 F CA -0.167 57.308 58.000 -0.876 0.000 1.174 421 F CB 0.398 38.879 39.000 -0.867 0.000 1.096 421 F HN 0.317 nan 8.300 nan 0.000 0.545 422 E N 7.442 127.039 120.200 -1.003 0.000 2.462 422 E HA 0.043 4.318 4.350 -0.125 0.000 0.255 422 E C -0.032 176.145 176.600 -0.705 0.000 1.311 422 E CA -0.041 55.966 56.400 -0.655 0.000 1.629 422 E CB -0.405 29.230 29.700 -0.107 0.000 1.510 422 E HN 0.880 nan 8.360 nan 0.000 0.438 423 W N 0.882 121.456 121.300 -1.209 0.000 2.152 423 W HA -0.452 4.134 4.660 -0.123 0.000 0.285 423 W C 1.895 178.177 176.519 -0.395 0.000 1.275 423 W CA 0.841 57.623 57.345 -0.939 0.000 1.220 423 W CB -1.573 27.414 29.460 -0.789 0.000 0.889 423 W HN 0.340 nan 8.180 nan 0.000 0.529 424 A N 0.122 123.197 122.820 0.425 0.000 2.125 424 A HA -0.136 4.109 4.320 -0.125 0.000 0.219 424 A C 1.591 179.340 177.584 0.275 0.000 1.156 424 A CA 1.945 54.290 52.037 0.514 0.000 0.671 424 A CB -0.571 18.884 19.000 0.759 0.000 0.794 424 A HN 0.483 nan 8.150 nan 0.000 0.459 425 E N -0.713 119.580 120.200 0.156 0.000 2.478 425 E HA 0.231 4.506 4.350 -0.125 0.000 0.194 425 E C 1.439 178.013 176.600 -0.043 0.000 1.045 425 E CA 0.570 57.025 56.400 0.091 0.000 0.868 425 E CB -0.267 29.511 29.700 0.129 0.000 0.885 425 E HN 0.638 nan 8.360 nan 0.000 0.505 426 G N 1.367 110.017 108.800 -0.250 0.000 2.547 426 G HA2 -0.353 3.532 3.960 -0.125 0.000 0.271 426 G HA3 -0.353 3.532 3.960 -0.125 0.000 0.271 426 G C 0.325 174.960 174.900 -0.442 0.000 1.209 426 G CA 0.392 45.306 45.100 -0.309 0.000 0.959 426 G HN 0.317 nan 8.290 nan 0.000 0.563 427 Y N 1.493 121.787 120.300 -0.010 0.000 2.466 427 Y HA 0.260 4.736 4.550 -0.124 0.000 0.272 427 Y C 2.582 178.502 175.900 0.033 0.000 1.169 427 Y CA 1.033 59.116 58.100 -0.029 0.000 1.285 427 Y CB 0.282 38.637 38.460 -0.175 0.000 1.078 427 Y HN 0.434 nan 8.280 nan 0.000 0.523 428 K N -0.047 120.425 120.400 0.120 0.000 2.097 428 K HA -0.040 4.206 4.320 -0.125 0.000 0.206 428 K C 0.301 176.933 176.600 0.052 0.000 1.049 428 K CA 0.623 56.966 56.287 0.093 0.000 0.933 428 K CB -0.093 32.448 32.500 0.069 0.000 0.717 428 K HN -0.051 nan 8.250 nan 0.000 0.442 429 V N 2.832 122.765 119.914 0.032 0.000 2.432 429 V HA 0.157 4.202 4.120 -0.125 0.000 0.275 429 V C 0.004 176.106 176.094 0.013 0.000 1.043 429 V CA -0.644 61.642 62.300 -0.022 0.000 0.925 429 V CB 1.176 33.004 31.823 0.010 0.000 0.985 429 V HN 0.176 nan 8.190 nan 0.000 0.466 430 R N 4.349 124.802 120.500 -0.078 0.000 2.246 430 R HA 0.368 4.633 4.340 -0.125 0.000 0.332 430 R C -0.409 175.829 176.300 -0.102 0.000 0.974 430 R CA -0.241 55.849 56.100 -0.016 0.000 0.837 430 R CB 0.914 31.210 30.300 -0.005 0.000 1.145 430 R HN 0.651 nan 8.270 nan 0.000 0.467 431 F N -0.019 119.950 119.950 0.032 0.000 2.704 431 F HA 0.228 4.681 4.527 -0.123 0.000 0.304 431 F C 1.684 177.511 175.800 0.045 0.000 1.094 431 F CA -0.206 57.835 58.000 0.067 0.000 1.275 431 F CB 0.680 39.794 39.000 0.189 0.000 1.073 431 F HN 0.565 nan 8.300 nan 0.000 0.586 432 G N 0.126 109.020 108.800 0.156 0.000 2.569 432 G HA2 0.341 4.227 3.960 -0.125 0.000 0.249 432 G HA3 0.341 4.227 3.960 -0.125 0.000 0.249 432 G C 0.877 175.842 174.900 0.109 0.000 1.216 432 G CA 0.074 45.217 45.100 0.073 0.000 0.845 432 G HN 0.122 nan 8.290 nan 0.000 0.568 433 V N -1.646 118.295 119.914 0.044 0.000 3.647 433 V HA 0.302 4.347 4.120 -0.125 0.000 0.279 433 V C 0.633 176.740 176.094 0.021 0.000 1.314 433 V CA 0.439 62.768 62.300 0.049 0.000 1.125 433 V CB -0.576 31.207 31.823 -0.066 0.000 0.907 433 V HN 0.437 nan 8.190 nan 0.000 0.434 434 T N 1.760 116.327 114.554 0.023 0.000 2.840 434 T HA 0.368 4.643 4.350 -0.125 0.000 0.287 434 T C -0.716 174.006 174.700 0.038 0.000 0.991 434 T CA -0.139 61.998 62.100 0.063 0.000 0.964 434 T CB 1.345 70.242 68.868 0.048 0.000 0.954 434 T HN 0.520 nan 8.240 nan 0.000 0.438 435 H N 2.820 121.874 119.070 -0.026 0.000 2.652 435 H HA 0.491 4.973 4.556 -0.125 0.000 0.349 435 H C -1.202 174.048 175.328 -0.130 0.000 1.099 435 H CA -0.041 55.966 56.048 -0.067 0.000 1.417 435 H CB 0.749 30.481 29.762 -0.051 0.000 1.457 435 H HN 0.309 nan 8.280 nan 0.000 0.568 436 V N 5.691 125.126 119.914 -0.798 0.000 2.531 436 V HA 0.052 4.097 4.120 -0.125 0.000 0.301 436 V C -0.018 175.519 176.094 -0.928 0.000 1.034 436 V CA -0.952 60.949 62.300 -0.664 0.000 0.865 436 V CB 1.725 33.168 31.823 -0.634 0.000 0.995 436 V HN 0.775 nan 8.190 nan 0.000 0.424 437 D N 3.304 123.454 120.400 -0.416 0.000 2.347 437 D HA 0.188 4.753 4.640 -0.125 0.000 0.235 437 D C 0.290 176.425 176.300 -0.275 0.000 1.149 437 D CA -0.178 53.687 54.000 -0.224 0.000 0.850 437 D CB 1.129 41.935 40.800 0.010 0.000 1.061 437 D HN 0.500 nan 8.370 nan 0.000 0.487 438 Y N 2.158 122.391 120.300 -0.111 0.000 2.574 438 Y HA -0.044 4.431 4.550 -0.125 0.000 0.294 438 Y C 1.999 177.833 175.900 -0.110 0.000 1.142 438 Y CA 0.639 58.652 58.100 -0.146 0.000 1.314 438 Y CB 0.109 38.429 38.460 -0.233 0.000 0.991 438 Y HN 0.518 nan 8.280 nan 0.000 0.555 439 E N -1.171 119.055 120.200 0.043 0.000 2.318 439 E HA -0.052 4.223 4.350 -0.125 0.000 0.193 439 E C 1.634 178.233 176.600 -0.001 0.000 0.998 439 E CA 1.373 57.784 56.400 0.018 0.000 0.859 439 E CB 0.100 29.810 29.700 0.017 0.000 0.812 439 E HN 0.503 nan 8.360 nan 0.000 0.492 440 T N -3.248 111.298 114.554 -0.013 0.000 2.975 440 T HA 0.038 4.313 4.350 -0.125 0.000 0.261 440 T C 0.783 175.462 174.700 -0.035 0.000 0.984 440 T CA -0.306 61.781 62.100 -0.022 0.000 0.911 440 T CB 0.636 69.491 68.868 -0.020 0.000 1.127 440 T HN -0.169 nan 8.240 nan 0.000 0.514 441 Q N 0.212 119.982 119.800 -0.050 0.000 2.416 441 Q HA -0.167 4.099 4.340 -0.125 0.000 0.235 441 Q C 0.032 175.983 176.000 -0.082 0.000 0.773 441 Q CA 0.969 56.731 55.803 -0.068 0.000 1.286 441 Q CB -1.725 26.989 28.738 -0.040 0.000 1.556 441 Q HN 0.781 nan 8.270 nan 0.000 0.650 442 K N 1.264 121.623 120.400 -0.069 0.000 2.412 442 K HA 0.221 4.466 4.320 -0.125 0.000 0.281 442 K C -0.211 176.357 176.600 -0.053 0.000 1.027 442 K CA -0.027 56.228 56.287 -0.053 0.000 0.989 442 K CB 0.511 32.995 32.500 -0.026 0.000 0.935 442 K HN -0.101 nan 8.250 nan 0.000 0.475 443 R N 1.946 122.413 120.500 -0.055 0.000 2.265 443 R HA 0.284 4.549 4.340 -0.125 0.000 0.319 443 R C -1.008 175.292 176.300 0.000 0.000 1.006 443 R CA -0.192 55.881 56.100 -0.045 0.000 0.880 443 R CB 1.934 32.185 30.300 -0.083 0.000 1.077 443 R HN 0.503 nan 8.270 nan 0.000 0.454 444 T N 5.648 120.236 114.554 0.057 0.000 2.906 444 T HA 0.353 4.628 4.350 -0.125 0.000 0.302 444 T C -2.573 172.184 174.700 0.096 0.000 1.002 444 T CA -1.623 60.514 62.100 0.061 0.000 0.988 444 T CB 1.775 70.664 68.868 0.036 0.000 0.972 444 T HN 0.250 nan 8.240 nan 0.000 0.447 445 P HA 0.139 nan 4.420 nan 0.000 0.265 445 P C -0.140 177.224 177.300 0.108 0.000 1.193 445 P CA -0.095 63.111 63.100 0.176 0.000 0.765 445 P CB 0.573 32.428 31.700 0.259 0.000 0.823 446 K N 2.282 122.738 120.400 0.094 0.000 2.090 446 K HA 0.250 4.496 4.320 -0.125 0.000 0.249 446 K C 1.274 177.918 176.600 0.074 0.000 0.995 446 K CA -0.684 55.651 56.287 0.080 0.000 0.914 446 K CB 0.848 33.407 32.500 0.097 0.000 1.057 446 K HN 0.248 nan 8.250 nan 0.000 0.462 447 K N 0.547 120.992 120.400 0.076 0.000 2.209 447 K HA -0.155 4.090 4.320 -0.125 0.000 0.204 447 K C 2.015 178.691 176.600 0.126 0.000 1.048 447 K CA 1.765 58.104 56.287 0.087 0.000 0.940 447 K CB -0.083 32.460 32.500 0.072 0.000 0.729 447 K HN 0.628 nan 8.250 nan 0.000 0.451 448 S N 0.889 116.676 115.700 0.143 0.000 2.399 448 S HA -0.147 4.248 4.470 -0.125 0.000 0.231 448 S C 2.230 176.934 174.600 0.173 0.000 1.022 448 S CA 0.986 59.320 58.200 0.222 0.000 0.983 448 S CB -0.258 63.124 63.200 0.304 0.000 0.803 448 S HN 0.310 nan 8.310 nan 0.000 0.480 449 A N 2.051 124.893 122.820 0.037 0.000 1.902 449 A HA -0.099 4.146 4.320 -0.125 0.000 0.217 449 A C 2.282 179.815 177.584 -0.084 0.000 1.181 449 A CA 1.569 53.508 52.037 -0.164 0.000 0.623 449 A CB -0.712 17.986 19.000 -0.503 0.000 0.818 449 A HN 0.513 nan 8.150 nan 0.000 0.443 450 E N -0.579 119.630 120.200 0.016 0.000 2.077 450 E HA -0.190 4.086 4.350 -0.125 0.000 0.193 450 E C 1.783 178.430 176.600 0.079 0.000 0.989 450 E CA 1.335 57.772 56.400 0.061 0.000 0.800 450 E CB -0.406 29.347 29.700 0.088 0.000 0.746 450 E HN 0.546 nan 8.360 nan 0.000 0.452 451 F N 1.314 121.272 119.950 0.015 0.000 2.102 451 F HA -0.167 4.285 4.527 -0.125 0.000 0.298 451 F C 2.249 178.051 175.800 0.004 0.000 1.105 451 F CA 1.390 59.403 58.000 0.022 0.000 1.239 451 F CB -0.440 38.578 39.000 0.030 0.000 0.991 451 F HN -0.021 nan 8.300 nan 0.000 0.474 452 L N -0.637 120.511 121.223 -0.124 0.000 2.046 452 L HA -0.222 4.043 4.340 -0.125 0.000 0.208 452 L C 2.562 179.215 176.870 -0.362 0.000 1.077 452 L CA 1.409 56.090 54.840 -0.266 0.000 0.747 452 L CB -0.902 41.144 42.059 -0.023 0.000 0.896 452 L HN 0.118 nan 8.230 nan 0.000 0.432 453 S N -0.466 115.151 115.700 -0.137 0.000 2.356 453 S HA -0.239 4.156 4.470 -0.125 0.000 0.223 453 S C 2.037 176.559 174.600 -0.130 0.000 1.032 453 S CA 1.527 59.713 58.200 -0.023 0.000 1.005 453 S CB -0.277 63.037 63.200 0.190 0.000 0.867 453 S HN 0.348 nan 8.310 nan 0.000 0.449 454 R N -0.555 119.854 120.500 -0.152 0.000 2.075 454 R HA -0.127 4.138 4.340 -0.125 0.000 0.232 454 R C 2.143 178.273 176.300 -0.283 0.000 1.126 454 R CA 1.444 57.440 56.100 -0.173 0.000 0.963 454 R CB -0.395 29.829 30.300 -0.128 0.000 0.858 454 R HN 0.516 nan 8.270 nan 0.000 0.435 455 W N 0.275 121.197 121.300 -0.630 0.000 2.355 455 W HA -0.163 4.422 4.660 -0.126 0.000 0.309 455 W C 1.509 177.694 176.519 -0.557 0.000 1.206 455 W CA 1.517 58.467 57.345 -0.657 0.000 1.284 455 W CB -0.362 28.408 29.460 -1.150 0.000 1.145 455 W HN 0.041 nan 8.180 nan 0.000 0.502 456 F N 0.789 120.495 119.950 -0.407 0.000 2.234 456 F HA -0.100 4.352 4.527 -0.124 0.000 0.299 456 F C 2.332 177.854 175.800 -0.463 0.000 1.087 456 F CA 1.817 59.466 58.000 -0.584 0.000 1.340 456 F CB -0.994 37.199 39.000 -1.345 0.000 1.031 456 F HN -0.209 nan 8.300 nan 0.000 0.500 457 K N 0.942 121.216 120.400 -0.211 0.000 2.097 457 K HA -0.152 4.093 4.320 -0.125 0.000 0.205 457 K C 1.588 178.034 176.600 -0.255 0.000 1.050 457 K CA 1.661 57.871 56.287 -0.128 0.000 0.938 457 K CB -0.278 32.177 32.500 -0.076 0.000 0.718 457 K HN 0.277 nan 8.250 nan 0.000 0.442 458 E N -1.188 118.752 120.200 -0.433 0.000 2.442 458 E HA -0.038 4.237 4.350 -0.125 0.000 0.195 458 E C 0.584 176.596 176.600 -0.981 0.000 1.030 458 E CA 0.405 56.420 56.400 -0.642 0.000 0.869 458 E CB 0.185 29.458 29.700 -0.712 0.000 0.857 458 E HN 0.430 nan 8.360 nan 0.000 0.505 459 H N -0.587 118.024 119.070 -0.765 0.000 2.581 459 H HA 0.307 4.788 4.556 -0.125 0.000 0.275 459 H C -0.107 174.907 175.328 -0.522 0.000 1.126 459 H CA 0.066 55.607 56.048 -0.844 0.000 1.097 459 H CB 0.883 29.628 29.762 -1.695 0.000 1.626 459 H HN 0.021 nan 8.280 nan 0.000 0.565 460 I N 2.051 122.472 120.570 -0.248 0.000 2.418 460 I HA 0.073 4.168 4.170 -0.125 0.000 0.287 460 I C 0.168 176.236 176.117 -0.081 0.000 1.008 460 I CA -0.821 60.426 61.300 -0.087 0.000 1.104 460 I CB 2.287 40.332 38.000 0.075 0.000 1.264 460 I HN -0.110 nan 8.210 nan 0.000 0.438 461 E N 5.979 126.142 120.200 -0.061 0.000 2.568 461 E HA -0.030 4.245 4.350 -0.125 0.000 0.262 461 E C -0.017 176.568 176.600 -0.026 0.000 0.961 461 E CA 0.523 56.891 56.400 -0.053 0.000 0.945 461 E CB 0.598 30.280 29.700 -0.029 0.000 0.924 461 E HN 0.512 nan 8.360 nan 0.000 0.467 462 E N 0.000 120.176 120.200 -0.040 0.000 2.725 462 E HA 0.000 4.275 4.350 -0.125 0.000 0.291 462 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 462 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 462 E HN 0.000 nan 8.360 nan 0.000 0.440