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 2oit_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDEMDAMIP EREMKDFQFR ALKKVRIFDS PEELPKERSS LLAVSNKYGL DATA SEQUENCE VFAGGASGLQ IFPTKNLLIQ NKPGDDPNKI VDKVQGLLVP MKFPIHHLAL DATA SEQUENCE SCDNLTLSAC MMSSEYGSII AFFDVRTFSN EAKQQKRPFA YHKLLKDAGG DATA SEQUENCE MVIDMKWNPT VPSMVAVCLA DGSIAVLQVT ETVKVCATLP STVAVTSVCW DATA SEQUENCE SPKGKQLAVG KQNGTVVQYL PTLQEKKVIP CPPFYESDHP VRVLDVLWIG DATA SEQUENCE TYVFAIVYAA ADGTLETSPD VVMALLPKKE EKHPEIFVNF MEPCYGSCTE DATA SEQUENCE RQHHYYLSYI EEWDLVLAAS AASTEVSILA RQSDQINWES WLLEDSSRAE DATA SEQUENCE LPVTDKSDDS LPMGVVVDYT NQVEITISDE KTLPPAPVLM LLSTDGVLCP DATA SEQUENCE FYMINQNPGV KSLIKTPERL SLEGERQPKS PGST 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 G N 1.035 109.834 108.800 -0.003 0.000 2.855 2 G HA2 -0.280 3.680 3.960 0.000 0.000 0.231 2 G HA3 -0.280 3.680 3.960 0.000 0.000 0.231 2 G C 0.126 175.018 174.900 -0.014 0.000 1.242 2 G CA 0.667 45.764 45.100 -0.006 0.000 0.789 2 G HN 0.479 nan 8.290 nan 0.000 0.517 3 D N 1.070 121.463 120.400 -0.012 0.000 2.734 3 D HA 0.048 4.688 4.640 0.000 0.000 0.162 3 D C 1.295 177.580 176.300 -0.025 0.000 1.067 3 D CA 1.966 55.957 54.000 -0.016 0.000 0.682 3 D CB 0.045 40.835 40.800 -0.016 0.000 1.072 3 D HN 0.795 nan 8.370 nan 0.000 0.471 4 E N -0.645 119.539 120.200 -0.026 0.000 4.182 4 E HA -0.269 4.081 4.350 0.000 0.000 0.326 4 E C 1.162 177.741 176.600 -0.035 0.000 0.591 4 E CA 0.825 57.205 56.400 -0.033 0.000 1.969 4 E CB -0.839 28.836 29.700 -0.042 0.000 1.831 4 E HN 0.589 nan 8.360 nan 0.000 0.515 5 M N -0.262 119.317 119.600 -0.035 0.000 2.835 5 M HA -0.325 4.155 4.480 0.000 0.000 0.177 5 M C -0.225 176.048 176.300 -0.044 0.000 0.640 5 M CA 1.945 57.224 55.300 -0.034 0.000 0.635 5 M CB -0.428 32.157 32.600 -0.024 0.000 2.307 5 M HN 0.259 nan 8.290 nan 0.000 0.400 6 D N -1.723 118.643 120.400 -0.057 0.000 2.490 6 D HA 0.459 5.099 4.640 0.000 0.000 0.246 6 D C 0.988 177.224 176.300 -0.106 0.000 1.196 6 D CA 0.827 54.785 54.000 -0.070 0.000 0.812 6 D CB 0.466 41.231 40.800 -0.058 0.000 1.191 6 D HN 0.452 nan 8.370 nan 0.000 0.531 7 A N 0.276 123.033 122.820 -0.105 0.000 2.387 7 A HA 0.331 4.651 4.320 0.000 0.000 0.234 7 A C 0.920 178.425 177.584 -0.132 0.000 1.253 7 A CA -0.246 51.709 52.037 -0.138 0.000 0.894 7 A CB -0.241 18.692 19.000 -0.113 0.000 0.963 7 A HN 0.150 nan 8.150 nan 0.000 0.508 8 M N 0.828 120.364 119.600 -0.108 0.000 2.245 8 M HA 0.341 4.821 4.480 0.000 0.000 0.344 8 M C -0.896 175.321 176.300 -0.138 0.000 1.170 8 M CA 0.595 55.840 55.300 -0.091 0.000 1.135 8 M CB 0.302 32.866 32.600 -0.060 0.000 1.574 8 M HN 0.263 nan 8.290 nan 0.000 0.452 9 I N 6.182 126.682 120.570 -0.117 0.000 2.377 9 I HA 0.350 4.520 4.170 0.000 0.000 0.293 9 I C -2.120 173.952 176.117 -0.076 0.000 0.987 9 I CA -2.172 59.019 61.300 -0.181 0.000 1.185 9 I CB 1.453 39.395 38.000 -0.098 0.000 1.341 9 I HN 0.499 nan 8.210 nan 0.000 0.455 10 P HA 0.185 nan 4.420 nan 0.000 0.269 10 P C -1.153 176.300 177.300 0.256 0.000 1.252 10 P CA 0.086 63.253 63.100 0.111 0.000 0.780 10 P CB 0.318 32.130 31.700 0.187 0.000 0.829 11 E N 2.893 123.211 120.200 0.196 0.000 2.340 11 E HA 0.599 4.949 4.350 0.000 0.000 0.273 11 E C -0.453 176.262 176.600 0.192 0.000 0.891 11 E CA -1.013 55.522 56.400 0.225 0.000 0.757 11 E CB 2.173 31.978 29.700 0.176 0.000 1.231 11 E HN 0.189 nan 8.360 nan 0.000 0.439 12 R N 1.593 122.227 120.500 0.224 0.000 2.564 12 R HA 0.264 4.605 4.340 0.000 0.000 0.284 12 R C -0.991 175.364 176.300 0.092 0.000 1.031 12 R CA -0.671 55.518 56.100 0.149 0.000 0.904 12 R CB 1.825 32.226 30.300 0.168 0.000 1.199 12 R HN 0.597 nan 8.270 nan 0.000 0.443 13 E N 2.212 122.429 120.200 0.029 0.000 2.299 13 E HA 0.079 4.429 4.350 0.000 0.000 0.272 13 E C -0.256 176.278 176.600 -0.110 0.000 1.043 13 E CA -0.055 56.341 56.400 -0.008 0.000 0.895 13 E CB 0.773 30.471 29.700 -0.004 0.000 1.011 13 E HN 0.138 nan 8.360 nan 0.000 0.432 14 M N 4.281 123.775 119.600 -0.177 0.000 2.072 14 M HA 0.174 4.654 4.480 0.000 0.000 0.331 14 M C -0.258 175.895 176.300 -0.244 0.000 1.004 14 M CA 0.039 55.105 55.300 -0.390 0.000 0.952 14 M CB 0.910 33.001 32.600 -0.848 0.000 1.511 14 M HN 0.239 nan 8.290 nan 0.000 0.422 15 K N 1.860 122.133 120.400 -0.212 0.000 2.356 15 K HA 0.122 4.442 4.320 0.000 0.000 0.195 15 K C -0.190 176.314 176.600 -0.161 0.000 1.037 15 K CA 0.357 56.559 56.287 -0.141 0.000 1.014 15 K CB 0.553 32.990 32.500 -0.105 0.000 0.815 15 K HN 0.688 nan 8.250 nan 0.000 0.507 16 D N 0.040 120.304 120.400 -0.227 0.000 2.336 16 D HA 0.031 4.671 4.640 0.000 0.000 0.228 16 D C -0.815 175.359 176.300 -0.211 0.000 1.120 16 D CA 0.292 54.164 54.000 -0.212 0.000 0.839 16 D CB 0.030 40.704 40.800 -0.210 0.000 0.932 16 D HN 0.006 nan 8.370 nan 0.000 0.509 17 F N 1.008 120.746 119.950 -0.354 0.000 2.561 17 F HA 0.373 4.900 4.527 0.000 0.000 0.313 17 F C -1.267 174.388 175.800 -0.242 0.000 1.126 17 F CA -0.661 57.144 58.000 -0.325 0.000 0.918 17 F CB 1.618 40.421 39.000 -0.329 0.000 1.199 17 F HN -0.359 nan 8.300 nan 0.000 0.444 18 Q N 4.726 124.005 119.800 -0.868 0.000 2.345 18 Q HA 0.486 4.826 4.340 0.000 0.000 0.275 18 Q C -1.760 173.919 176.000 -0.535 0.000 1.063 18 Q CA -0.512 55.023 55.803 -0.446 0.000 0.819 18 Q CB 2.645 31.255 28.738 -0.214 0.000 1.356 18 Q HN 0.543 nan 8.270 nan 0.000 0.418 19 F N 1.044 120.982 119.950 -0.020 0.000 2.420 19 F HA 0.527 5.054 4.527 -0.000 0.000 0.342 19 F C 0.196 176.105 175.800 0.181 0.000 1.113 19 F CA -0.525 57.540 58.000 0.108 0.000 1.059 19 F CB 1.366 40.433 39.000 0.111 0.000 1.128 19 F HN 0.265 nan 8.300 nan 0.000 0.475 20 R N 2.736 123.504 120.500 0.447 0.000 2.435 20 R HA 0.725 5.065 4.340 0.000 0.000 0.308 20 R C -0.917 175.555 176.300 0.287 0.000 0.975 20 R CA -0.702 55.603 56.100 0.342 0.000 0.867 20 R CB 0.999 31.472 30.300 0.289 0.000 1.171 20 R HN 0.785 nan 8.270 nan 0.000 0.470 21 A N 4.702 127.634 122.820 0.187 0.000 2.511 21 A HA 0.275 4.595 4.320 0.000 0.000 0.242 21 A C -0.467 176.966 177.584 -0.252 0.000 1.069 21 A CA -0.107 51.788 52.037 -0.235 0.000 0.763 21 A CB 0.258 19.118 19.000 -0.233 0.000 1.001 21 A HN 0.615 nan 8.150 nan 0.000 0.498 22 L N 1.498 122.451 121.223 -0.451 0.000 2.397 22 L HA 0.384 4.724 4.340 0.000 0.000 0.266 22 L C 0.906 177.597 176.870 -0.299 0.000 1.040 22 L CA -0.433 54.198 54.840 -0.348 0.000 0.800 22 L CB 0.489 42.270 42.059 -0.464 0.000 1.324 22 L HN 0.610 nan 8.230 nan 0.000 0.469 23 K N 1.096 121.368 120.400 -0.213 0.000 2.436 23 K HA 0.100 4.420 4.320 0.000 0.000 0.275 23 K C -0.495 175.977 176.600 -0.214 0.000 0.999 23 K CA -0.058 56.122 56.287 -0.178 0.000 0.980 23 K CB 0.340 32.763 32.500 -0.130 0.000 0.919 23 K HN 0.398 nan 8.250 nan 0.000 0.484 24 K N 1.436 121.726 120.400 -0.183 0.000 2.270 24 K HA 0.219 4.539 4.320 0.000 0.000 0.276 24 K C -0.465 176.042 176.600 -0.156 0.000 1.023 24 K CA -0.424 55.757 56.287 -0.177 0.000 0.955 24 K CB 1.026 33.446 32.500 -0.133 0.000 0.975 24 K HN 0.192 nan 8.250 nan 0.000 0.471 25 V N 3.386 123.197 119.914 -0.171 0.000 2.483 25 V HA 0.270 4.390 4.120 0.000 0.000 0.297 25 V C -0.175 175.821 176.094 -0.164 0.000 1.027 25 V CA -0.942 61.251 62.300 -0.179 0.000 0.855 25 V CB 1.420 33.097 31.823 -0.244 0.000 0.995 25 V HN 0.696 nan 8.190 nan 0.000 0.424 26 R N 3.855 124.278 120.500 -0.128 0.000 2.316 26 R HA 0.437 4.777 4.340 0.000 0.000 0.314 26 R C 0.179 176.385 176.300 -0.156 0.000 1.069 26 R CA -0.010 56.029 56.100 -0.102 0.000 0.959 26 R CB 0.571 30.837 30.300 -0.057 0.000 0.987 26 R HN 0.779 nan 8.270 nan 0.000 0.446 27 I N 3.719 124.168 120.570 -0.202 0.000 3.039 27 I HA 0.137 4.307 4.170 0.000 0.000 0.270 27 I C -0.181 175.607 176.117 -0.549 0.000 1.150 27 I CA 0.153 61.206 61.300 -0.411 0.000 1.448 27 I CB 0.264 37.924 38.000 -0.566 0.000 1.197 27 I HN 0.416 nan 8.210 nan 0.000 0.450 28 F N 0.352 120.319 119.950 0.029 0.000 2.593 28 F HA 0.370 4.897 4.527 0.000 0.000 0.320 28 F C -0.028 175.783 175.800 0.018 0.000 1.060 28 F CA -1.265 56.753 58.000 0.030 0.000 0.940 28 F CB 0.700 39.720 39.000 0.034 0.000 1.268 28 F HN -0.202 nan 8.300 nan 0.000 0.475 29 D N 0.620 121.154 120.400 0.223 0.000 2.399 29 D HA 0.079 4.719 4.640 0.000 0.000 0.241 29 D C -0.219 176.147 176.300 0.110 0.000 1.133 29 D CA 0.180 54.254 54.000 0.122 0.000 0.890 29 D CB 0.989 41.843 40.800 0.092 0.000 1.201 29 D HN 0.342 nan 8.370 nan 0.000 0.432 30 S N 2.401 118.145 115.700 0.072 0.000 2.546 30 S HA 0.094 4.564 4.470 0.000 0.000 0.290 30 S C -1.681 172.948 174.600 0.048 0.000 1.290 30 S CA -0.892 57.342 58.200 0.057 0.000 1.069 30 S CB 0.284 63.507 63.200 0.039 0.000 0.846 30 S HN 0.367 nan 8.310 nan 0.000 0.495 31 P HA 0.146 nan 4.420 nan 0.000 0.274 31 P C 0.497 177.811 177.300 0.023 0.000 1.256 31 P CA -0.376 62.740 63.100 0.026 0.000 0.795 31 P CB 0.770 32.481 31.700 0.018 0.000 1.038 32 E N -0.287 119.924 120.200 0.018 0.000 2.170 32 E HA -0.054 4.296 4.350 0.000 0.000 0.191 32 E C 0.041 176.649 176.600 0.014 0.000 0.981 32 E CA 0.709 57.119 56.400 0.016 0.000 0.830 32 E CB 0.379 30.087 29.700 0.014 0.000 0.775 32 E HN 0.496 nan 8.360 nan 0.000 0.470 33 E N 0.089 120.296 120.200 0.012 0.000 2.343 33 E HA 0.246 4.596 4.350 0.000 0.000 0.270 33 E C -1.445 175.162 176.600 0.012 0.000 0.895 33 E CA -1.005 55.401 56.400 0.011 0.000 0.767 33 E CB 2.031 31.735 29.700 0.007 0.000 1.248 33 E HN -0.001 nan 8.360 nan 0.000 0.440 34 L N 3.270 124.500 121.223 0.012 0.000 2.477 34 L HA 0.209 4.549 4.340 0.000 0.000 0.272 34 L C -2.446 174.431 176.870 0.013 0.000 1.157 34 L CA -1.003 53.846 54.840 0.015 0.000 0.889 34 L CB 0.079 42.146 42.059 0.014 0.000 1.158 34 L HN 0.264 nan 8.230 nan 0.000 0.473 35 P HA 0.134 nan 4.420 nan 0.000 0.267 35 P C -0.628 176.684 177.300 0.020 0.000 1.209 35 P CA 0.166 63.278 63.100 0.019 0.000 0.763 35 P CB 0.530 32.247 31.700 0.028 0.000 0.816 36 K N 1.068 121.473 120.400 0.008 0.000 2.399 36 K HA 0.104 4.424 4.320 0.000 0.000 0.196 36 K C 0.414 177.010 176.600 -0.007 0.000 1.103 36 K CA 0.088 56.373 56.287 -0.004 0.000 0.986 36 K CB 0.549 33.038 32.500 -0.018 0.000 0.952 36 K HN 0.527 nan 8.250 nan 0.000 0.541 37 E N 1.523 121.721 120.200 -0.004 0.000 2.371 37 E HA 0.132 4.482 4.350 0.000 0.000 0.257 37 E C -0.359 176.250 176.600 0.015 0.000 1.134 37 E CA -0.346 56.045 56.400 -0.015 0.000 0.919 37 E CB 0.731 30.407 29.700 -0.039 0.000 1.025 37 E HN 0.014 nan 8.360 nan 0.000 0.438 38 R N 0.842 121.334 120.500 -0.014 0.000 2.489 38 R HA 0.096 4.436 4.340 0.000 0.000 0.287 38 R C -0.243 176.095 176.300 0.063 0.000 1.053 38 R CA 0.291 56.371 56.100 -0.032 0.000 1.036 38 R CB 0.417 30.624 30.300 -0.156 0.000 0.966 38 R HN 0.531 nan 8.270 nan 0.000 0.432 39 S N 0.145 115.939 115.700 0.158 0.000 2.579 39 S HA 0.441 4.911 4.470 0.000 0.000 0.272 39 S C -0.958 173.846 174.600 0.341 0.000 1.141 39 S CA -0.861 57.483 58.200 0.241 0.000 0.843 39 S CB 2.280 65.605 63.200 0.207 0.000 1.122 39 S HN 0.361 nan 8.310 nan 0.000 0.468 40 S N 1.124 116.944 115.700 0.200 0.000 2.461 40 S HA 0.429 4.899 4.470 0.000 0.000 0.216 40 S C -0.520 174.072 174.600 -0.014 0.000 1.201 40 S CA -0.699 57.596 58.200 0.159 0.000 1.171 40 S CB -0.362 62.787 63.200 -0.085 0.000 1.169 40 S HN 0.683 nan 8.310 nan 0.000 0.456 41 L N 4.304 125.573 121.223 0.077 0.000 2.741 41 L HA 0.501 4.841 4.340 0.000 0.000 0.237 41 L C -0.384 176.545 176.870 0.100 0.000 1.178 41 L CA 0.224 55.105 54.840 0.067 0.000 0.973 41 L CB 0.212 42.314 42.059 0.072 0.000 1.255 41 L HN 0.413 nan 8.230 nan 0.000 0.498 42 L N 0.452 121.725 121.223 0.084 0.000 2.410 42 L HA 0.805 5.145 4.340 0.000 0.000 0.270 42 L C -0.727 176.224 176.870 0.135 0.000 0.983 42 L CA -0.389 54.518 54.840 0.113 0.000 0.822 42 L CB 2.380 44.476 42.059 0.061 0.000 1.285 42 L HN 0.015 nan 8.230 nan 0.000 0.409 43 A N 3.124 126.073 122.820 0.215 0.000 2.498 43 A HA 0.818 5.138 4.320 0.000 0.000 0.298 43 A C -1.772 176.025 177.584 0.355 0.000 1.075 43 A CA -0.523 51.668 52.037 0.256 0.000 0.714 43 A CB 2.395 21.527 19.000 0.220 0.000 1.299 43 A HN 0.410 nan 8.150 nan 0.000 0.407 44 V N 0.957 121.048 119.914 0.296 0.000 2.789 44 V HA 0.759 4.879 4.120 0.000 0.000 0.311 44 V C -0.358 175.906 176.094 0.285 0.000 1.073 44 V CA -0.115 62.340 62.300 0.260 0.000 0.921 44 V CB 2.187 34.096 31.823 0.143 0.000 1.009 44 V HN 1.260 nan 8.190 nan 0.000 0.426 45 S N 5.155 121.036 115.700 0.300 0.000 2.423 45 S HA 0.406 4.877 4.470 0.000 0.000 0.317 45 S C 0.571 175.249 174.600 0.131 0.000 1.065 45 S CA -0.612 57.744 58.200 0.259 0.000 1.111 45 S CB 0.298 63.737 63.200 0.398 0.000 0.968 45 S HN 0.829 nan 8.310 nan 0.000 0.474 46 N N 4.057 122.806 118.700 0.081 0.000 2.412 46 N HA 0.098 4.839 4.740 0.000 0.000 0.184 46 N C 1.272 176.750 175.510 -0.052 0.000 1.101 46 N CA 0.309 53.395 53.050 0.060 0.000 0.881 46 N CB 0.232 38.801 38.487 0.135 0.000 0.969 46 N HN 0.632 nan 8.380 nan 0.000 0.459 47 K N -0.192 120.095 120.400 -0.188 0.000 2.076 47 K HA -0.017 4.303 4.320 0.000 0.000 0.204 47 K C 0.547 176.837 176.600 -0.518 0.000 1.051 47 K CA 1.004 57.009 56.287 -0.469 0.000 0.949 47 K CB 0.101 32.086 32.500 -0.857 0.000 0.726 47 K HN 0.176 nan 8.250 nan 0.000 0.443 48 Y N -0.331 120.009 120.300 0.066 0.000 2.507 48 Y HA 0.268 4.818 4.550 0.000 0.000 0.254 48 Y C 0.812 176.737 175.900 0.042 0.000 1.171 48 Y CA -0.288 57.846 58.100 0.057 0.000 1.238 48 Y CB 0.681 39.187 38.460 0.077 0.000 1.148 48 Y HN 0.155 nan 8.280 nan 0.000 0.525 49 G N 1.446 110.319 108.800 0.122 0.000 2.333 49 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 49 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 49 G C -0.577 174.345 174.900 0.037 0.000 1.059 49 G CA 0.141 45.285 45.100 0.073 0.000 1.050 49 G HN 0.306 nan 8.290 nan 0.000 0.508 50 L N -1.158 120.073 121.223 0.014 0.000 2.370 50 L HA 0.812 5.152 4.340 0.000 0.000 0.266 50 L C 0.060 176.758 176.870 -0.286 0.000 1.002 50 L CA -1.440 53.294 54.840 -0.176 0.000 0.818 50 L CB 2.467 44.358 42.059 -0.280 0.000 1.325 50 L HN -0.025 nan 8.230 nan 0.000 0.418 51 V N 1.785 121.457 119.914 -0.404 0.000 2.540 51 V HA 0.504 4.624 4.120 0.000 0.000 0.302 51 V C -1.009 174.799 176.094 -0.477 0.000 1.035 51 V CA -0.431 61.708 62.300 -0.269 0.000 0.873 51 V CB 1.928 33.710 31.823 -0.068 0.000 0.992 51 V HN 0.388 nan 8.190 nan 0.000 0.428 52 F N 3.088 123.066 119.950 0.046 0.000 2.467 52 F HA 0.820 5.347 4.527 0.000 0.000 0.336 52 F C 0.401 176.238 175.800 0.061 0.000 1.123 52 F CA -0.562 57.432 58.000 -0.010 0.000 0.964 52 F CB 1.878 40.850 39.000 -0.046 0.000 1.136 52 F HN 0.536 nan 8.300 nan 0.000 0.447 53 A N 1.924 124.888 122.820 0.239 0.000 2.371 53 A HA 0.837 5.157 4.320 0.000 0.000 0.311 53 A C -0.299 177.515 177.584 0.383 0.000 1.068 53 A CA -0.695 51.530 52.037 0.313 0.000 0.744 53 A CB 1.119 20.328 19.000 0.349 0.000 1.239 53 A HN 0.912 nan 8.150 nan 0.000 0.435 54 G N 0.135 109.102 108.800 0.277 0.000 2.379 54 G HA2 0.701 4.661 3.960 0.000 0.000 0.327 54 G HA3 0.701 4.661 3.960 0.000 0.000 0.327 54 G C -0.054 174.672 174.900 -0.289 0.000 1.145 54 G CA -0.029 45.131 45.100 0.099 0.000 0.905 54 G HN 1.492 nan 8.290 nan 0.000 0.466 55 G N -0.662 107.743 108.800 -0.659 0.000 2.619 55 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 55 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 55 G C 0.869 175.399 174.900 -0.617 0.000 1.330 55 G CA 0.325 44.637 45.100 -1.312 0.000 0.789 55 G HN 1.177 nan 8.290 nan 0.000 0.487 56 A N -0.115 122.420 122.820 -0.474 0.000 1.927 56 A HA -0.064 4.256 4.320 0.000 0.000 0.220 56 A C 2.610 180.174 177.584 -0.032 0.000 1.185 56 A CA 3.543 55.492 52.037 -0.146 0.000 0.639 56 A CB -0.996 17.966 19.000 -0.063 0.000 0.820 56 A HN 1.692 nan 8.150 nan 0.000 0.451 57 S N -2.081 113.657 115.700 0.064 0.000 2.515 57 S HA 0.402 4.872 4.470 0.000 0.000 0.231 57 S C 1.212 175.878 174.600 0.110 0.000 0.987 57 S CA 1.161 59.442 58.200 0.134 0.000 0.936 57 S CB -0.406 62.933 63.200 0.231 0.000 0.766 57 S HN 2.011 nan 8.310 nan 0.000 0.528 58 G N 0.777 109.631 108.800 0.090 0.000 2.250 58 G HA2 0.107 4.067 3.960 0.000 0.000 0.189 58 G HA3 0.107 4.067 3.960 0.000 0.000 0.189 58 G C -1.403 173.564 174.900 0.111 0.000 1.298 58 G CA -0.412 44.735 45.100 0.079 0.000 1.246 58 G HN 0.761 nan 8.290 nan 0.000 0.513 59 L N 1.493 122.756 121.223 0.066 0.000 2.282 59 L HA 0.736 5.076 4.340 0.000 0.000 0.288 59 L C -0.085 176.752 176.870 -0.055 0.000 1.033 59 L CA -0.530 54.321 54.840 0.017 0.000 0.807 59 L CB 1.427 43.415 42.059 -0.119 0.000 1.209 59 L HN 0.584 nan 8.230 nan 0.000 0.423 60 Q N 6.063 125.842 119.800 -0.035 0.000 2.316 60 Q HA 0.543 4.883 4.340 0.000 0.000 0.264 60 Q C -1.267 174.438 176.000 -0.492 0.000 0.987 60 Q CA -0.438 55.171 55.803 -0.323 0.000 0.852 60 Q CB 2.682 31.248 28.738 -0.287 0.000 1.287 60 Q HN 0.657 nan 8.270 nan 0.000 0.448 61 I N 2.733 122.829 120.570 -0.791 0.000 2.436 61 I HA 0.485 4.655 4.170 0.000 0.000 0.289 61 I C -0.903 174.720 176.117 -0.823 0.000 1.010 61 I CA -0.553 60.308 61.300 -0.733 0.000 1.098 61 I CB 1.091 38.662 38.000 -0.714 0.000 1.266 61 I HN 0.406 nan 8.210 nan 0.000 0.434 62 F N 5.404 125.133 119.950 -0.367 0.000 2.588 62 F HA 0.544 5.071 4.527 0.000 0.000 0.314 62 F C -2.541 173.115 175.800 -0.240 0.000 1.069 62 F CA -2.604 55.242 58.000 -0.257 0.000 0.931 62 F CB 1.595 40.466 39.000 -0.214 0.000 1.260 62 F HN 0.148 nan 8.300 nan 0.000 0.465 63 P HA 0.162 nan 4.420 nan 0.000 0.276 63 P C 0.487 177.785 177.300 -0.003 0.000 1.243 63 P CA 0.149 63.249 63.100 0.000 0.000 0.768 63 P CB 0.972 32.679 31.700 0.011 0.000 0.856 64 T N 3.613 118.149 114.554 -0.030 0.000 2.653 64 T HA -0.262 4.088 4.350 0.000 0.000 0.268 64 T C 1.571 176.235 174.700 -0.061 0.000 1.035 64 T CA 1.915 63.984 62.100 -0.052 0.000 1.154 64 T CB -0.475 68.372 68.868 -0.035 0.000 0.862 64 T HN 0.570 nan 8.240 nan 0.000 0.441 65 K N 1.361 121.742 120.400 -0.031 0.000 2.160 65 K HA -0.149 4.171 4.320 0.000 0.000 0.206 65 K C 1.820 178.389 176.600 -0.052 0.000 1.047 65 K CA 1.813 58.082 56.287 -0.030 0.000 0.930 65 K CB -0.377 32.120 32.500 -0.005 0.000 0.720 65 K HN 0.188 nan 8.250 nan 0.000 0.450 66 N N 0.790 119.458 118.700 -0.054 0.000 2.381 66 N HA -0.020 4.720 4.740 0.000 0.000 0.182 66 N C 1.356 176.775 175.510 -0.151 0.000 1.025 66 N CA 0.802 53.810 53.050 -0.069 0.000 0.888 66 N CB -0.011 38.465 38.487 -0.018 0.000 0.965 66 N HN 0.242 nan 8.380 nan 0.000 0.438 67 L N -0.324 120.772 121.223 -0.212 0.000 2.529 67 L HA 0.193 4.533 4.340 0.000 0.000 0.223 67 L C -0.069 176.659 176.870 -0.236 0.000 1.113 67 L CA 0.123 54.776 54.840 -0.311 0.000 0.861 67 L CB 0.098 41.912 42.059 -0.408 0.000 1.012 67 L HN 0.013 nan 8.230 nan 0.000 0.461 68 L N 1.678 122.797 121.223 -0.172 0.000 2.262 68 L HA 0.407 4.747 4.340 0.000 0.000 0.288 68 L C -0.633 176.166 176.870 -0.119 0.000 1.035 68 L CA -0.139 54.604 54.840 -0.163 0.000 0.820 68 L CB 1.149 43.131 42.059 -0.128 0.000 1.204 68 L HN 0.018 nan 8.230 nan 0.000 0.424 69 I N 3.322 123.810 120.570 -0.137 0.000 2.390 69 I HA 0.223 4.393 4.170 0.000 0.000 0.283 69 I C 0.132 176.202 176.117 -0.078 0.000 1.016 69 I CA -0.381 60.864 61.300 -0.091 0.000 1.151 69 I CB 1.704 39.645 38.000 -0.100 0.000 1.293 69 I HN 0.633 nan 8.210 nan 0.000 0.458 70 Q N 5.198 124.994 119.800 -0.006 0.000 2.337 70 Q HA 0.114 4.454 4.340 0.000 0.000 0.270 70 Q C -0.343 175.669 176.000 0.021 0.000 1.002 70 Q CA -0.158 55.682 55.803 0.061 0.000 0.888 70 Q CB 0.750 29.576 28.738 0.147 0.000 1.222 70 Q HN 0.485 nan 8.270 nan 0.000 0.400 71 N N 3.700 122.414 118.700 0.024 0.000 2.470 71 N HA 0.095 4.835 4.740 0.000 0.000 0.268 71 N C -0.915 174.607 175.510 0.019 0.000 1.136 71 N CA 0.154 53.206 53.050 0.003 0.000 0.961 71 N CB 0.872 39.356 38.487 -0.006 0.000 1.067 71 N HN 0.428 nan 8.380 nan 0.000 0.468 72 K N 2.494 122.897 120.400 0.005 0.000 2.185 72 K HA 0.267 4.588 4.320 0.000 0.000 0.271 72 K C -2.245 174.358 176.600 0.004 0.000 1.013 72 K CA -1.470 54.820 56.287 0.005 0.000 0.943 72 K CB 0.385 32.884 32.500 -0.002 0.000 0.998 72 K HN 0.229 nan 8.250 nan 0.000 0.468 73 P HA -0.139 nan 4.420 nan 0.000 0.256 73 P C 0.486 177.787 177.300 0.002 0.000 1.173 73 P CA 1.218 64.320 63.100 0.004 0.000 0.768 73 P CB 0.225 31.925 31.700 -0.000 0.000 0.758 74 G N 2.912 111.714 108.800 0.003 0.000 2.376 74 G HA2 -0.194 3.766 3.960 0.000 0.000 0.208 74 G HA3 -0.194 3.766 3.960 0.000 0.000 0.208 74 G C 0.019 174.918 174.900 -0.001 0.000 1.032 74 G CA -0.371 44.730 45.100 0.001 0.000 0.641 74 G HN 0.481 nan 8.290 nan 0.000 0.503 75 D N 1.797 122.195 120.400 -0.003 0.000 2.567 75 D HA 0.256 4.896 4.640 0.000 0.000 0.228 75 D C 0.258 176.553 176.300 -0.008 0.000 1.185 75 D CA 0.586 54.581 54.000 -0.008 0.000 0.874 75 D CB 0.420 41.212 40.800 -0.013 0.000 1.219 75 D HN 0.288 nan 8.370 nan 0.000 0.494 76 D N 1.726 122.119 120.400 -0.012 0.000 2.374 76 D HA 0.050 4.690 4.640 0.000 0.000 0.240 76 D C -1.543 174.746 176.300 -0.018 0.000 1.229 76 D CA -1.670 52.324 54.000 -0.011 0.000 0.895 76 D CB 0.975 41.769 40.800 -0.011 0.000 1.046 76 D HN 0.101 nan 8.370 nan 0.000 0.498 77 P HA -0.083 nan 4.420 nan 0.000 0.231 77 P C 0.292 177.575 177.300 -0.028 0.000 1.158 77 P CA 0.417 63.502 63.100 -0.025 0.000 0.763 77 P CB 0.482 32.178 31.700 -0.006 0.000 0.805 78 N N -0.582 118.107 118.700 -0.018 0.000 2.353 78 N HA 0.012 4.752 4.740 0.000 0.000 0.185 78 N C 0.659 176.155 175.510 -0.024 0.000 1.098 78 N CA 0.485 53.526 53.050 -0.015 0.000 0.872 78 N CB -0.146 38.339 38.487 -0.005 0.000 0.970 78 N HN 0.142 nan 8.380 nan 0.000 0.467 79 K N 0.939 121.320 120.400 -0.032 0.000 2.258 79 K HA 0.292 4.612 4.320 0.000 0.000 0.264 79 K C 0.182 176.752 176.600 -0.051 0.000 1.007 79 K CA -0.101 56.164 56.287 -0.036 0.000 0.941 79 K CB 1.223 33.702 32.500 -0.035 0.000 0.966 79 K HN 0.018 nan 8.250 nan 0.000 0.480 80 I N 1.718 122.259 120.570 -0.048 0.000 2.499 80 I HA 0.165 4.335 4.170 0.000 0.000 0.288 80 I C -0.169 175.912 176.117 -0.059 0.000 1.048 80 I CA -1.260 60.004 61.300 -0.060 0.000 1.062 80 I CB 2.068 40.038 38.000 -0.049 0.000 1.238 80 I HN 0.250 nan 8.210 nan 0.000 0.426 81 V N 1.729 121.597 119.914 -0.076 0.000 2.612 81 V HA 0.598 4.719 4.120 0.000 0.000 0.301 81 V C -0.603 175.443 176.094 -0.079 0.000 1.046 81 V CA -0.578 61.679 62.300 -0.072 0.000 0.946 81 V CB 1.580 33.355 31.823 -0.080 0.000 1.003 81 V HN 0.771 nan 8.190 nan 0.000 0.459 82 D N 1.885 122.246 120.400 -0.065 0.000 2.283 82 D HA 0.298 4.938 4.640 0.000 0.000 0.248 82 D C -0.100 176.153 176.300 -0.078 0.000 1.072 82 D CA -0.786 53.174 54.000 -0.066 0.000 0.929 82 D CB 0.635 41.410 40.800 -0.042 0.000 1.182 82 D HN 0.778 nan 8.370 nan 0.000 0.433 83 K N -0.318 120.029 120.400 -0.088 0.000 2.534 83 K HA -0.112 4.208 4.320 0.000 0.000 0.260 83 K C 0.078 176.645 176.600 -0.055 0.000 1.026 83 K CA 0.630 56.867 56.287 -0.084 0.000 1.101 83 K CB 0.179 32.665 32.500 -0.023 0.000 0.759 83 K HN 0.511 nan 8.250 nan 0.000 0.454 84 V N 2.424 122.299 119.914 -0.065 0.000 2.615 84 V HA 0.131 4.251 4.120 0.000 0.000 0.308 84 V C 0.049 176.202 176.094 0.099 0.000 1.257 84 V CA -0.624 61.660 62.300 -0.026 0.000 1.454 84 V CB 0.115 31.876 31.823 -0.102 0.000 1.537 84 V HN 0.888 nan 8.190 nan 0.000 0.566 85 Q N 1.024 120.883 119.800 0.099 0.000 3.019 85 Q HA -0.142 4.198 4.340 0.000 0.000 0.077 85 Q C 0.537 176.590 176.000 0.088 0.000 1.589 85 Q CA 1.247 57.099 55.803 0.081 0.000 0.362 85 Q CB -0.580 28.170 28.738 0.021 0.000 0.627 85 Q HN 1.010 nan 8.270 nan 0.000 0.332 86 G N 2.674 111.460 108.800 -0.024 0.000 3.211 86 G HA2 0.572 4.532 3.960 0.000 0.000 0.167 86 G HA3 0.572 4.532 3.960 0.000 0.000 0.167 86 G C -1.387 173.300 174.900 -0.354 0.000 1.212 86 G CA -0.579 44.346 45.100 -0.292 0.000 0.928 86 G HN 0.601 nan 8.290 nan 0.000 0.607 87 L N 0.546 121.476 121.223 -0.490 0.000 2.265 87 L HA 0.683 5.023 4.340 0.000 0.000 0.289 87 L C -0.841 175.812 176.870 -0.361 0.000 1.033 87 L CA -0.813 53.830 54.840 -0.329 0.000 0.814 87 L CB 1.173 43.070 42.059 -0.271 0.000 1.203 87 L HN 0.335 nan 8.230 nan 0.000 0.423 88 L N 6.664 127.754 121.223 -0.222 0.000 2.275 88 L HA 0.584 4.924 4.340 0.000 0.000 0.288 88 L C -0.989 175.828 176.870 -0.089 0.000 1.046 88 L CA -0.048 54.696 54.840 -0.160 0.000 0.805 88 L CB 1.527 43.532 42.059 -0.090 0.000 1.193 88 L HN 0.407 nan 8.230 nan 0.000 0.426 89 V N 7.559 127.423 119.914 -0.082 0.000 2.304 89 V HA 0.417 4.537 4.120 0.000 0.000 0.278 89 V C -2.119 173.997 176.094 0.036 0.000 1.018 89 V CA -1.479 60.814 62.300 -0.011 0.000 0.814 89 V CB 1.104 32.896 31.823 -0.052 0.000 1.021 89 V HN 0.734 nan 8.190 nan 0.000 0.440 90 P HA 0.273 nan 4.420 nan 0.000 0.268 90 P C -0.483 176.870 177.300 0.088 0.000 1.205 90 P CA 0.100 63.235 63.100 0.059 0.000 0.771 90 P CB 0.452 32.178 31.700 0.043 0.000 0.858 91 M N 2.132 121.774 119.600 0.071 0.000 2.464 91 M HA 0.262 4.743 4.480 0.000 0.000 0.308 91 M C 0.830 177.114 176.300 -0.026 0.000 1.127 91 M CA -0.969 54.381 55.300 0.084 0.000 0.913 91 M CB 2.199 34.880 32.600 0.135 0.000 1.689 91 M HN 0.129 nan 8.290 nan 0.000 0.445 92 K N 1.001 121.311 120.400 -0.150 0.000 2.211 92 K HA 0.122 4.442 4.320 0.000 0.000 0.203 92 K C -0.186 176.012 176.600 -0.671 0.000 1.050 92 K CA 1.281 57.275 56.287 -0.487 0.000 0.945 92 K CB -0.181 31.848 32.500 -0.785 0.000 0.732 92 K HN 0.358 nan 8.250 nan 0.000 0.451 93 F N 0.478 120.483 119.950 0.091 0.000 2.593 93 F HA 0.376 4.903 4.527 0.000 0.000 0.320 93 F C -2.340 173.509 175.800 0.081 0.000 1.060 93 F CA -3.311 54.740 58.000 0.085 0.000 0.940 93 F CB 1.129 40.189 39.000 0.100 0.000 1.268 93 F HN -0.262 nan 8.300 nan 0.000 0.475 94 P HA 0.218 nan 4.420 nan 0.000 0.271 94 P C -0.576 176.840 177.300 0.192 0.000 1.216 94 P CA 0.256 63.456 63.100 0.167 0.000 0.771 94 P CB 0.921 32.698 31.700 0.129 0.000 0.864 95 I N 4.122 124.766 120.570 0.124 0.000 2.396 95 I HA 0.144 4.314 4.170 0.000 0.000 0.292 95 I C 1.882 178.069 176.117 0.117 0.000 0.999 95 I CA -0.424 60.932 61.300 0.093 0.000 1.310 95 I CB 0.783 38.815 38.000 0.054 0.000 1.404 95 I HN 0.546 nan 8.210 nan 0.000 0.496 96 H N 4.201 123.330 119.070 0.098 0.000 3.170 96 H HA 0.291 4.847 4.556 0.000 0.000 0.264 96 H C -0.274 175.159 175.328 0.173 0.000 1.113 96 H CA -0.169 55.941 56.048 0.103 0.000 1.194 96 H CB 0.696 30.509 29.762 0.084 0.000 1.553 96 H HN 0.578 nan 8.280 nan 0.000 0.538 97 H N 0.391 119.354 119.070 -0.179 0.000 3.086 97 H HA 0.487 5.043 4.556 0.000 0.000 0.353 97 H C -1.666 173.651 175.328 -0.018 0.000 1.134 97 H CA -0.474 55.544 56.048 -0.050 0.000 1.248 97 H CB 2.220 31.937 29.762 -0.075 0.000 1.878 97 H HN 0.122 nan 8.280 nan 0.000 0.527 98 L N 3.051 124.226 121.223 -0.080 0.000 2.401 98 L HA 0.804 5.144 4.340 0.000 0.000 0.266 98 L C -0.627 176.309 176.870 0.110 0.000 0.991 98 L CA -0.740 54.141 54.840 0.069 0.000 0.818 98 L CB 2.013 44.105 42.059 0.055 0.000 1.321 98 L HN 0.736 nan 8.230 nan 0.000 0.413 99 A N 2.715 125.686 122.820 0.252 0.000 2.612 99 A HA 0.822 5.142 4.320 0.000 0.000 0.293 99 A C -2.158 175.568 177.584 0.237 0.000 1.075 99 A CA -0.426 51.823 52.037 0.355 0.000 0.680 99 A CB 2.050 21.432 19.000 0.637 0.000 1.279 99 A HN 0.509 nan 8.150 nan 0.000 0.411 100 L N 1.210 122.482 121.223 0.082 0.000 2.362 100 L HA 0.713 5.053 4.340 0.000 0.000 0.271 100 L C 0.689 177.207 176.870 -0.585 0.000 1.002 100 L CA 0.108 54.780 54.840 -0.281 0.000 0.818 100 L CB 2.137 44.115 42.059 -0.134 0.000 1.298 100 L HN 1.004 nan 8.230 nan 0.000 0.420 101 S N 1.544 116.604 115.700 -1.066 0.000 2.600 101 S HA 0.053 4.523 4.470 0.000 0.000 0.265 101 S C 1.619 176.052 174.600 -0.279 0.000 1.325 101 S CA -0.136 57.522 58.200 -0.904 0.000 1.002 101 S CB 0.524 63.118 63.200 -1.010 0.000 0.921 101 S HN 1.006 nan 8.310 nan 0.000 0.554 102 C N -0.144 119.092 119.300 -0.107 0.000 2.419 102 C HA -0.020 4.440 4.460 0.000 0.000 0.281 102 C C 1.705 176.653 174.990 -0.070 0.000 1.336 102 C CA 0.778 59.763 59.018 -0.055 0.000 1.770 102 C CB -1.727 25.990 27.740 -0.039 0.000 1.929 102 C HN 0.932 nan 8.230 nan 0.000 0.509 103 D N 0.019 120.371 120.400 -0.080 0.000 2.340 103 D HA -0.007 4.633 4.640 0.000 0.000 0.220 103 D C 0.643 176.950 176.300 0.012 0.000 1.039 103 D CA 0.194 54.170 54.000 -0.039 0.000 0.866 103 D CB -1.643 39.141 40.800 -0.027 0.000 0.913 103 D HN 0.747 nan 8.370 nan 0.000 0.523 104 N N -0.376 118.306 118.700 -0.030 0.000 2.741 104 N HA -0.178 4.563 4.740 0.000 0.000 0.251 104 N C 0.339 175.926 175.510 0.129 0.000 1.112 104 N CA 0.442 53.529 53.050 0.062 0.000 0.750 104 N CB -1.055 37.519 38.487 0.146 0.000 1.119 104 N HN 0.333 nan 8.380 nan 0.000 0.561 105 L N -0.669 120.557 121.223 0.005 0.000 2.556 105 L HA 0.117 4.458 4.340 0.000 0.000 0.226 105 L C 0.318 177.161 176.870 -0.046 0.000 1.089 105 L CA 0.793 55.632 54.840 -0.003 0.000 0.864 105 L CB 0.529 42.572 42.059 -0.026 0.000 1.067 105 L HN 0.032 nan 8.230 nan 0.000 0.477 106 T N 1.286 115.743 114.554 -0.162 0.000 2.812 106 T HA 0.500 4.850 4.350 0.000 0.000 0.282 106 T C -0.905 173.664 174.700 -0.218 0.000 0.990 106 T CA -0.272 61.763 62.100 -0.109 0.000 0.960 106 T CB 2.570 71.315 68.868 -0.204 0.000 0.948 106 T HN -0.151 nan 8.240 nan 0.000 0.438 107 L N 3.935 125.175 121.223 0.028 0.000 2.333 107 L HA 0.686 5.026 4.340 0.000 0.000 0.280 107 L C 0.056 177.064 176.870 0.229 0.000 1.004 107 L CA -0.233 54.602 54.840 -0.009 0.000 0.820 107 L CB 1.472 43.445 42.059 -0.143 0.000 1.247 107 L HN 0.715 nan 8.230 nan 0.000 0.416 108 S N 3.825 119.698 115.700 0.288 0.000 2.541 108 S HA 0.921 5.391 4.470 0.000 0.000 0.283 108 S C -0.293 174.359 174.600 0.085 0.000 1.196 108 S CA -0.297 57.981 58.200 0.129 0.000 1.062 108 S CB 1.703 65.072 63.200 0.282 0.000 1.009 108 S HN 1.047 nan 8.310 nan 0.000 0.502 109 A N 1.931 124.738 122.820 -0.022 0.000 2.411 109 A HA 0.593 4.913 4.320 0.000 0.000 0.285 109 A C -0.409 177.147 177.584 -0.048 0.000 1.129 109 A CA -0.751 51.317 52.037 0.051 0.000 0.736 109 A CB 0.193 19.318 19.000 0.207 0.000 1.186 109 A HN 0.937 nan 8.150 nan 0.000 0.445 110 C N 3.090 122.318 119.300 -0.121 0.000 2.369 110 C HA 0.753 5.213 4.460 0.000 0.000 0.358 110 C C 0.481 175.285 174.990 -0.309 0.000 1.274 110 C CA -0.211 58.647 59.018 -0.266 0.000 1.935 110 C CB -0.698 26.765 27.740 -0.461 0.000 2.431 110 C HN 0.847 nan 8.230 nan 0.000 0.545 111 M N 2.957 122.548 119.600 -0.015 0.000 2.658 111 M HA 0.593 5.073 4.480 0.000 0.000 0.295 111 M C -0.692 175.754 176.300 0.243 0.000 1.248 111 M CA -0.642 54.769 55.300 0.185 0.000 0.843 111 M CB 1.854 34.604 32.600 0.250 0.000 1.749 111 M HN 0.436 nan 8.290 nan 0.000 0.464 112 M N 1.566 121.280 119.600 0.191 0.000 2.253 112 M HA 0.529 5.009 4.480 0.000 0.000 0.314 112 M C -1.298 174.901 176.300 -0.169 0.000 1.019 112 M CA -0.446 54.859 55.300 0.008 0.000 0.932 112 M CB 1.778 34.369 32.600 -0.014 0.000 1.606 112 M HN 0.578 nan 8.290 nan 0.000 0.430 113 S N 2.021 117.481 115.700 -0.401 0.000 2.502 113 S HA 0.578 5.048 4.470 0.000 0.000 0.304 113 S C 0.754 175.165 174.600 -0.316 0.000 1.097 113 S CA -0.024 57.761 58.200 -0.692 0.000 1.045 113 S CB 0.998 63.361 63.200 -1.395 0.000 1.019 113 S HN 0.888 nan 8.310 nan 0.000 0.481 114 S N 3.886 119.474 115.700 -0.187 0.000 2.383 114 S HA -0.093 4.377 4.470 0.000 0.000 0.227 114 S C 1.253 175.738 174.600 -0.192 0.000 1.026 114 S CA 1.034 59.153 58.200 -0.136 0.000 0.981 114 S CB -0.615 62.542 63.200 -0.071 0.000 0.818 114 S HN 0.844 nan 8.310 nan 0.000 0.472 115 E N 0.308 120.338 120.200 -0.284 0.000 2.046 115 E HA -0.040 4.310 4.350 0.000 0.000 0.190 115 E C 1.418 177.700 176.600 -0.530 0.000 0.982 115 E CA 1.280 57.400 56.400 -0.465 0.000 0.800 115 E CB -0.222 29.052 29.700 -0.710 0.000 0.756 115 E HN 0.722 nan 8.360 nan 0.000 0.449 116 Y N -0.206 119.979 120.300 -0.193 0.000 2.462 116 Y HA 0.285 4.836 4.550 0.000 0.000 0.261 116 Y C 1.203 176.985 175.900 -0.196 0.000 1.146 116 Y CA 0.310 58.297 58.100 -0.189 0.000 1.283 116 Y CB 0.673 39.005 38.460 -0.214 0.000 1.090 116 Y HN 0.103 nan 8.280 nan 0.000 0.526 117 G N 0.124 108.858 108.800 -0.111 0.000 2.632 117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 117 G C -0.347 174.489 174.900 -0.108 0.000 1.341 117 G CA -0.357 44.682 45.100 -0.101 0.000 0.880 117 G HN 0.230 nan 8.290 nan 0.000 0.566 118 S N 0.047 115.710 115.700 -0.061 0.000 2.510 118 S HA 0.572 5.042 4.470 0.000 0.000 0.279 118 S C 0.450 175.042 174.600 -0.014 0.000 1.284 118 S CA 0.250 58.444 58.200 -0.009 0.000 1.059 118 S CB -0.600 62.615 63.200 0.025 0.000 0.901 118 S HN 1.467 nan 8.310 nan 0.000 0.491 119 I N 2.530 123.106 120.570 0.010 0.000 2.730 119 I HA 0.642 4.812 4.170 0.000 0.000 0.298 119 I C -1.226 174.919 176.117 0.048 0.000 1.089 119 I CA -1.247 60.065 61.300 0.019 0.000 1.041 119 I CB 2.022 40.023 38.000 0.002 0.000 1.235 119 I HN 0.417 nan 8.210 nan 0.000 0.423 120 I N 4.256 124.854 120.570 0.047 0.000 2.389 120 I HA 0.648 4.818 4.170 0.000 0.000 0.288 120 I C 0.206 176.187 176.117 -0.227 0.000 0.999 120 I CA -0.649 60.571 61.300 -0.132 0.000 1.129 120 I CB 1.865 39.727 38.000 -0.229 0.000 1.288 120 I HN 0.800 nan 8.210 nan 0.000 0.444 121 A N 6.592 129.223 122.820 -0.315 0.000 2.312 121 A HA 0.807 5.127 4.320 0.000 0.000 0.326 121 A C -1.104 176.027 177.584 -0.755 0.000 1.172 121 A CA -0.239 51.486 52.037 -0.520 0.000 0.821 121 A CB 0.418 19.213 19.000 -0.342 0.000 1.166 121 A HN 0.553 nan 8.150 nan 0.000 0.493 122 F N 1.352 120.905 119.950 -0.662 0.000 2.449 122 F HA 0.565 5.092 4.527 0.000 0.000 0.342 122 F C -0.558 174.752 175.800 -0.816 0.000 1.127 122 F CA -0.215 57.453 58.000 -0.553 0.000 0.975 122 F CB 1.563 40.161 39.000 -0.670 0.000 1.146 122 F HN 0.458 nan 8.300 nan 0.000 0.444 123 F N 1.540 121.437 119.950 -0.089 0.000 2.458 123 F HA 0.287 4.814 4.527 0.000 0.000 0.330 123 F C 0.285 176.172 175.800 0.146 0.000 1.082 123 F CA -0.868 57.114 58.000 -0.030 0.000 0.995 123 F CB 1.101 40.087 39.000 -0.025 0.000 1.170 123 F HN 0.332 nan 8.300 nan 0.000 0.478 124 D N 2.063 122.652 120.400 0.314 0.000 2.280 124 D HA 0.143 4.783 4.640 0.000 0.000 0.243 124 D C 0.964 177.161 176.300 -0.172 0.000 1.129 124 D CA 0.001 54.060 54.000 0.099 0.000 0.848 124 D CB 1.847 42.623 40.800 -0.039 0.000 1.107 124 D HN 0.335 nan 8.370 nan 0.000 0.471 125 V N 5.396 125.267 119.914 -0.072 0.000 2.453 125 V HA -0.254 3.866 4.120 0.000 0.000 0.252 125 V C 2.472 178.536 176.094 -0.050 0.000 1.068 125 V CA 1.650 63.964 62.300 0.023 0.000 1.070 125 V CB -0.441 31.500 31.823 0.196 0.000 0.664 125 V HN 0.568 nan 8.190 nan 0.000 0.461 126 R N -0.349 120.084 120.500 -0.112 0.000 2.152 126 R HA -0.126 4.214 4.340 0.000 0.000 0.232 126 R C 2.345 178.582 176.300 -0.105 0.000 1.117 126 R CA 1.757 57.791 56.100 -0.109 0.000 0.981 126 R CB -0.598 29.630 30.300 -0.119 0.000 0.870 126 R HN 0.535 nan 8.270 nan 0.000 0.451 127 T N 0.625 115.062 114.554 -0.194 0.000 2.788 127 T HA -0.118 4.232 4.350 0.000 0.000 0.268 127 T C 1.428 176.083 174.700 -0.075 0.000 1.044 127 T CA 1.276 63.278 62.100 -0.164 0.000 1.139 127 T CB -0.273 68.468 68.868 -0.211 0.000 0.867 127 T HN 0.213 nan 8.240 nan 0.000 0.454 128 F N 1.546 121.535 119.950 0.065 0.000 2.269 128 F HA -0.085 4.442 4.527 0.000 0.000 0.301 128 F C 2.667 178.468 175.800 0.002 0.000 1.082 128 F CA 0.406 58.426 58.000 0.034 0.000 1.360 128 F CB -0.261 38.772 39.000 0.056 0.000 1.041 128 F HN 0.103 nan 8.300 nan 0.000 0.512 129 S N -1.239 114.550 115.700 0.149 0.000 2.503 129 S HA -0.049 4.421 4.470 0.000 0.000 0.217 129 S C 0.722 175.340 174.600 0.030 0.000 0.999 129 S CA -0.142 58.097 58.200 0.065 0.000 0.914 129 S CB -0.293 62.916 63.200 0.016 0.000 0.782 129 S HN 0.156 nan 8.310 nan 0.000 0.520 130 N N 2.927 121.641 118.700 0.023 0.000 2.421 130 N HA 0.041 4.781 4.740 0.000 0.000 0.260 130 N C 0.519 176.042 175.510 0.022 0.000 1.173 130 N CA 0.131 53.185 53.050 0.008 0.000 0.960 130 N CB 0.222 38.705 38.487 -0.007 0.000 1.273 130 N HN 0.350 nan 8.380 nan 0.000 0.497 131 E N 1.843 122.053 120.200 0.017 0.000 2.333 131 E HA -0.131 4.219 4.350 0.000 0.000 0.198 131 E C 1.182 177.792 176.600 0.016 0.000 1.007 131 E CA 0.722 57.133 56.400 0.018 0.000 0.845 131 E CB 0.110 29.816 29.700 0.011 0.000 0.766 131 E HN 0.672 nan 8.360 nan 0.000 0.507 132 A N 1.273 124.100 122.820 0.012 0.000 2.168 132 A HA -0.078 4.242 4.320 0.000 0.000 0.215 132 A C 0.751 178.345 177.584 0.016 0.000 1.152 132 A CA 0.587 52.630 52.037 0.010 0.000 0.716 132 A CB 0.081 19.084 19.000 0.004 0.000 0.794 132 A HN -0.028 nan 8.150 nan 0.000 0.465 133 K N 0.231 120.645 120.400 0.024 0.000 2.449 133 K HA 0.289 4.609 4.320 0.000 0.000 0.257 133 K C 0.108 176.736 176.600 0.046 0.000 0.989 133 K CA -0.321 55.986 56.287 0.034 0.000 0.916 133 K CB 1.262 33.783 32.500 0.036 0.000 1.136 133 K HN 0.315 nan 8.250 nan 0.000 0.439 134 Q N 1.016 120.841 119.800 0.041 0.000 2.079 134 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 134 Q C 0.441 176.477 176.000 0.060 0.000 0.974 134 Q CA 1.312 57.141 55.803 0.043 0.000 0.840 134 Q CB 0.305 29.063 28.738 0.033 0.000 0.898 134 Q HN 0.479 nan 8.270 nan 0.000 0.430 135 Q N 1.171 121.011 119.800 0.067 0.000 2.278 135 Q HA 0.097 4.437 4.340 0.000 0.000 0.257 135 Q C -1.188 174.886 176.000 0.123 0.000 0.928 135 Q CA -0.501 55.356 55.803 0.089 0.000 0.932 135 Q CB 0.746 29.530 28.738 0.077 0.000 1.221 135 Q HN -0.219 nan 8.270 nan 0.000 0.434 136 K N 4.549 125.058 120.400 0.181 0.000 2.263 136 K HA 0.348 4.668 4.320 0.000 0.000 0.282 136 K C -0.654 176.158 176.600 0.352 0.000 1.089 136 K CA -0.140 56.305 56.287 0.264 0.000 0.907 136 K CB 0.884 33.617 32.500 0.389 0.000 1.148 136 K HN 0.578 nan 8.250 nan 0.000 0.470 137 R N 2.552 123.189 120.500 0.228 0.000 2.604 137 R HA 0.412 4.752 4.340 0.000 0.000 0.287 137 R C -2.331 173.914 176.300 -0.092 0.000 0.970 137 R CA -1.948 54.228 56.100 0.128 0.000 0.946 137 R CB 0.856 31.198 30.300 0.070 0.000 1.127 137 R HN 0.263 nan 8.270 nan 0.000 0.473 138 P HA 0.012 nan 4.420 nan 0.000 0.272 138 P C -0.167 176.836 177.300 -0.495 0.000 1.223 138 P CA -0.191 62.284 63.100 -1.041 0.000 0.784 138 P CB 0.349 31.118 31.700 -1.551 0.000 0.923 139 F N 0.083 119.833 119.950 -0.333 0.000 2.754 139 F HA 0.644 5.171 4.527 0.000 0.000 0.297 139 F C 0.412 176.123 175.800 -0.148 0.000 1.122 139 F CA -0.357 57.537 58.000 -0.177 0.000 1.400 139 F CB -0.174 38.758 39.000 -0.114 0.000 1.117 139 F HN 0.267 nan 8.300 nan 0.000 0.587 140 A N -0.682 121.709 122.820 -0.716 0.000 2.612 140 A HA 0.696 5.016 4.320 0.000 0.000 0.293 140 A C -2.113 175.218 177.584 -0.422 0.000 1.075 140 A CA -0.635 51.173 52.037 -0.382 0.000 0.680 140 A CB 0.693 19.538 19.000 -0.259 0.000 1.279 140 A HN 0.193 nan 8.150 nan 0.000 0.411 141 Y N -0.498 119.825 120.300 0.038 0.000 2.545 141 Y HA 0.654 5.204 4.550 0.000 0.000 0.348 141 Y C -0.260 175.767 175.900 0.212 0.000 1.002 141 Y CA -0.280 57.874 58.100 0.092 0.000 1.039 141 Y CB 2.427 40.872 38.460 -0.024 0.000 1.271 141 Y HN 0.901 nan 8.280 nan 0.000 0.467 142 H N 1.816 121.081 119.070 0.325 0.000 2.823 142 H HA 0.455 5.011 4.556 0.000 0.000 0.332 142 H C -1.384 174.025 175.328 0.135 0.000 0.980 142 H CA -1.034 55.151 56.048 0.229 0.000 1.286 142 H CB 0.885 30.832 29.762 0.308 0.000 1.541 142 H HN 0.502 nan 8.280 nan 0.000 0.521 143 K N 5.582 125.735 120.400 -0.410 0.000 2.234 143 K HA 0.170 4.490 4.320 0.000 0.000 0.282 143 K C 0.569 176.890 176.600 -0.466 0.000 1.039 143 K CA -0.432 55.664 56.287 -0.318 0.000 0.928 143 K CB 1.530 33.914 32.500 -0.192 0.000 1.039 143 K HN 0.650 nan 8.250 nan 0.000 0.470 144 L N 3.613 124.707 121.223 -0.215 0.000 2.509 144 L HA 0.035 4.375 4.340 0.000 0.000 0.222 144 L C 0.576 177.398 176.870 -0.080 0.000 1.123 144 L CA 0.293 55.066 54.840 -0.111 0.000 0.856 144 L CB -0.271 41.782 42.059 -0.011 0.000 0.985 144 L HN 0.709 nan 8.230 nan 0.000 0.456 145 L N -1.072 120.099 121.223 -0.087 0.000 4.232 145 L HA -0.301 4.039 4.340 0.000 0.000 0.415 145 L C -0.132 176.711 176.870 -0.045 0.000 1.168 145 L CA 0.834 55.639 54.840 -0.059 0.000 0.966 145 L CB -2.156 39.870 42.059 -0.054 0.000 2.052 145 L HN 0.328 nan 8.230 nan 0.000 0.887 146 K N -0.860 119.512 120.400 -0.046 0.000 2.495 146 K HA 0.571 4.891 4.320 0.000 0.000 0.268 146 K C -0.014 176.554 176.600 -0.054 0.000 1.008 146 K CA -1.060 55.200 56.287 -0.045 0.000 0.882 146 K CB 2.048 34.524 32.500 -0.039 0.000 1.443 146 K HN -0.130 nan 8.250 nan 0.000 0.447 147 D N 0.118 120.483 120.400 -0.058 0.000 2.789 147 D HA 0.107 4.747 4.640 0.000 0.000 0.258 147 D C 1.538 177.795 176.300 -0.073 0.000 1.215 147 D CA 0.240 54.199 54.000 -0.068 0.000 1.113 147 D CB -0.334 40.426 40.800 -0.066 0.000 0.953 147 D HN 0.521 nan 8.370 nan 0.000 0.252 148 A N 0.599 123.377 122.820 -0.071 0.000 1.958 148 A HA -0.137 4.183 4.320 0.000 0.000 0.221 148 A C 2.054 179.593 177.584 -0.075 0.000 1.178 148 A CA 2.586 54.577 52.037 -0.078 0.000 0.642 148 A CB -1.297 17.663 19.000 -0.065 0.000 0.816 148 A HN 0.462 nan 8.150 nan 0.000 0.453 149 G N -1.405 107.359 108.800 -0.060 0.000 2.679 149 G HA2 0.196 4.156 3.960 0.000 0.000 0.212 149 G HA3 0.196 4.156 3.960 0.000 0.000 0.212 149 G C 1.133 176.003 174.900 -0.051 0.000 1.137 149 G CA 1.004 46.072 45.100 -0.053 0.000 0.787 149 G HN 0.760 nan 8.290 nan 0.000 0.534 150 G N -0.170 108.598 108.800 -0.054 0.000 3.088 150 G HA2 0.206 4.166 3.960 0.000 0.000 0.217 150 G HA3 0.206 4.166 3.960 0.000 0.000 0.217 150 G C 0.814 175.695 174.900 -0.031 0.000 1.159 150 G CA -0.428 44.649 45.100 -0.037 0.000 0.760 150 G HN 0.196 nan 8.290 nan 0.000 0.550 151 M N 1.604 121.152 119.600 -0.086 0.000 2.260 151 M HA 0.083 4.563 4.480 0.000 0.000 0.348 151 M C 0.021 176.311 176.300 -0.016 0.000 1.342 151 M CA 0.213 55.420 55.300 -0.156 0.000 1.040 151 M CB 1.259 33.704 32.600 -0.258 0.000 1.810 151 M HN -0.227 nan 8.290 nan 0.000 0.453 152 V N 6.448 126.478 119.914 0.192 0.000 2.455 152 V HA 0.054 4.174 4.120 0.000 0.000 0.273 152 V C 1.402 177.526 176.094 0.051 0.000 1.045 152 V CA 0.052 62.407 62.300 0.092 0.000 0.976 152 V CB 0.294 32.137 31.823 0.033 0.000 0.993 152 V HN 0.861 nan 8.190 nan 0.000 0.475 153 I N -0.152 120.395 120.570 -0.038 0.000 3.941 153 I HA 0.510 4.680 4.170 0.000 0.000 0.321 153 I C 0.107 176.176 176.117 -0.080 0.000 1.284 153 I CA 0.420 61.687 61.300 -0.056 0.000 1.226 153 I CB 0.598 38.550 38.000 -0.080 0.000 1.045 153 I HN 0.488 nan 8.210 nan 0.000 0.420 154 D N 1.329 121.665 120.400 -0.107 0.000 2.871 154 D HA 0.517 5.157 4.640 0.000 0.000 0.209 154 D C -1.442 174.762 176.300 -0.161 0.000 1.292 154 D CA -0.173 53.783 54.000 -0.075 0.000 0.869 154 D CB 2.321 43.094 40.800 -0.046 0.000 1.663 154 D HN 0.210 nan 8.370 nan 0.000 0.557 155 M N 2.713 122.218 119.600 -0.159 0.000 2.284 155 M HA 0.467 4.947 4.480 0.000 0.000 0.281 155 M C -2.016 174.353 176.300 0.114 0.000 1.083 155 M CA -0.382 54.823 55.300 -0.159 0.000 0.965 155 M CB 1.488 33.833 32.600 -0.425 0.000 1.717 155 M HN 0.171 nan 8.290 nan 0.000 0.479 156 K N 3.643 124.127 120.400 0.140 0.000 2.513 156 K HA 0.406 4.726 4.320 0.000 0.000 0.251 156 K C -2.053 174.810 176.600 0.439 0.000 0.939 156 K CA -0.533 55.961 56.287 0.344 0.000 0.793 156 K CB 2.053 34.782 32.500 0.383 0.000 1.241 156 K HN 0.561 nan 8.250 nan 0.000 0.431 157 W N 2.052 123.552 121.300 0.333 0.000 2.202 157 W HA 0.193 4.853 4.660 0.000 0.000 0.332 157 W C 1.038 177.521 176.519 -0.060 0.000 1.263 157 W CA -0.056 57.402 57.345 0.188 0.000 1.223 157 W CB 0.415 29.940 29.460 0.109 0.000 1.128 157 W HN 0.436 nan 8.180 nan 0.000 0.573 158 N N 4.489 122.999 118.700 -0.317 0.000 2.454 158 N HA -0.032 4.708 4.740 0.000 0.000 0.260 158 N C -1.099 174.191 175.510 -0.366 0.000 1.218 158 N CA -0.652 51.755 53.050 -1.071 0.000 0.904 158 N CB 1.235 39.027 38.487 -1.159 0.000 1.065 158 N HN 0.160 nan 8.380 nan 0.000 0.462 159 P HA -0.057 nan 4.420 nan 0.000 0.226 159 P C 0.699 177.932 177.300 -0.113 0.000 1.153 159 P CA 1.294 64.334 63.100 -0.099 0.000 0.777 159 P CB 0.250 31.926 31.700 -0.039 0.000 0.794 160 T N -4.924 109.529 114.554 -0.169 0.000 2.975 160 T HA 0.191 4.541 4.350 0.000 0.000 0.261 160 T C 0.450 175.075 174.700 -0.124 0.000 0.984 160 T CA -0.072 61.952 62.100 -0.126 0.000 0.911 160 T CB -0.251 68.548 68.868 -0.115 0.000 1.127 160 T HN -0.194 nan 8.240 nan 0.000 0.514 161 V N 3.843 123.655 119.914 -0.170 0.000 2.293 161 V HA 0.350 4.470 4.120 0.000 0.000 0.275 161 V C -1.696 174.361 176.094 -0.062 0.000 1.021 161 V CA -1.811 60.413 62.300 -0.126 0.000 0.815 161 V CB 1.303 33.021 31.823 -0.176 0.000 1.025 161 V HN 0.079 nan 8.190 nan 0.000 0.448 162 P HA -0.181 nan 4.420 nan 0.000 0.217 162 P C 1.598 178.975 177.300 0.129 0.000 1.151 162 P CA 1.768 64.877 63.100 0.015 0.000 0.849 162 P CB 0.212 31.899 31.700 -0.021 0.000 0.787 163 S N -3.116 112.654 115.700 0.116 0.000 2.558 163 S HA 0.128 4.598 4.470 0.000 0.000 0.217 163 S C 0.816 175.535 174.600 0.197 0.000 0.975 163 S CA -0.147 58.166 58.200 0.188 0.000 0.912 163 S CB -0.677 62.564 63.200 0.067 0.000 0.776 163 S HN 0.038 nan 8.310 nan 0.000 0.526 164 M N 2.190 121.860 119.600 0.116 0.000 2.209 164 M HA 0.585 5.065 4.480 0.000 0.000 0.355 164 M C -1.411 174.867 176.300 -0.036 0.000 1.171 164 M CA -0.526 54.769 55.300 -0.008 0.000 1.069 164 M CB 1.691 34.209 32.600 -0.137 0.000 1.622 164 M HN 0.127 nan 8.290 nan 0.000 0.459 165 V N 4.509 124.343 119.914 -0.134 0.000 2.808 165 V HA 0.877 4.997 4.120 0.000 0.000 0.308 165 V C -1.327 174.779 176.094 0.019 0.000 1.099 165 V CA -0.447 61.692 62.300 -0.268 0.000 0.920 165 V CB 2.084 33.137 31.823 -1.284 0.000 1.014 165 V HN 0.955 nan 8.190 nan 0.000 0.425 166 A N 5.631 128.555 122.820 0.175 0.000 2.304 166 A HA 0.874 5.194 4.320 0.000 0.000 0.323 166 A C -1.031 176.490 177.584 -0.105 0.000 1.195 166 A CA -0.500 51.531 52.037 -0.010 0.000 0.826 166 A CB 1.530 20.378 19.000 -0.252 0.000 1.184 166 A HN 1.165 nan 8.150 nan 0.000 0.496 167 V N 1.415 121.254 119.914 -0.125 0.000 2.531 167 V HA 0.382 4.502 4.120 0.000 0.000 0.301 167 V C -0.466 175.561 176.094 -0.112 0.000 1.034 167 V CA -0.635 61.590 62.300 -0.126 0.000 0.865 167 V CB 1.238 33.002 31.823 -0.099 0.000 0.995 167 V HN 0.987 nan 8.190 nan 0.000 0.424 168 C N 5.954 125.186 119.300 -0.114 0.000 2.351 168 C HA 0.732 5.192 4.460 0.000 0.000 0.326 168 C C 0.102 175.046 174.990 -0.077 0.000 1.272 168 C CA -0.714 58.247 59.018 -0.096 0.000 1.650 168 C CB 0.561 28.243 27.740 -0.096 0.000 2.257 168 C HN 0.756 nan 8.230 nan 0.000 0.505 169 L N 2.395 123.582 121.223 -0.060 0.000 2.332 169 L HA 0.515 4.855 4.340 0.000 0.000 0.269 169 L C 1.427 178.266 176.870 -0.053 0.000 1.016 169 L CA -0.511 54.300 54.840 -0.047 0.000 0.809 169 L CB 0.974 43.013 42.059 -0.033 0.000 1.280 169 L HN 0.804 nan 8.230 nan 0.000 0.447 170 A N 0.658 123.446 122.820 -0.054 0.000 2.024 170 A HA -0.211 4.109 4.320 0.000 0.000 0.220 170 A C 1.563 179.116 177.584 -0.052 0.000 1.164 170 A CA 1.882 53.884 52.037 -0.059 0.000 0.643 170 A CB -0.647 18.312 19.000 -0.068 0.000 0.806 170 A HN 0.940 nan 8.150 nan 0.000 0.451 171 D N -2.287 118.085 120.400 -0.048 0.000 2.363 171 D HA 0.241 4.881 4.640 0.000 0.000 0.220 171 D C 1.192 177.467 176.300 -0.042 0.000 0.994 171 D CA 1.131 55.105 54.000 -0.043 0.000 0.890 171 D CB -0.493 40.283 40.800 -0.039 0.000 0.906 171 D HN 0.822 nan 8.370 nan 0.000 0.530 172 G N -0.194 108.578 108.800 -0.047 0.000 2.179 172 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 172 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 172 G C 0.359 175.228 174.900 -0.052 0.000 0.990 172 G CA 0.305 45.377 45.100 -0.048 0.000 0.646 172 G HN 0.823 nan 8.290 nan 0.000 0.517 173 S N -0.264 115.406 115.700 -0.050 0.000 2.652 173 S HA 0.815 5.285 4.470 0.000 0.000 0.270 173 S C 0.047 174.606 174.600 -0.069 0.000 1.243 173 S CA -0.069 58.098 58.200 -0.055 0.000 0.999 173 S CB 2.508 65.683 63.200 -0.041 0.000 0.973 173 S HN 1.358 nan 8.310 nan 0.000 0.544 174 I N 0.076 120.594 120.570 -0.086 0.000 2.802 174 I HA 0.719 4.889 4.170 0.000 0.000 0.298 174 I C -1.374 174.681 176.117 -0.104 0.000 1.176 174 I CA -0.985 60.250 61.300 -0.108 0.000 1.025 174 I CB 1.871 39.778 38.000 -0.155 0.000 1.243 174 I HN 1.017 nan 8.210 nan 0.000 0.424 175 A N 6.190 128.952 122.820 -0.097 0.000 2.449 175 A HA 0.748 5.068 4.320 0.000 0.000 0.302 175 A C -1.767 175.760 177.584 -0.096 0.000 1.048 175 A CA -0.482 51.505 52.037 -0.085 0.000 0.708 175 A CB 1.907 20.877 19.000 -0.049 0.000 1.274 175 A HN 0.409 nan 8.150 nan 0.000 0.410 176 V N 3.187 123.054 119.914 -0.078 0.000 2.370 176 V HA 0.467 4.587 4.120 0.000 0.000 0.283 176 V C -0.261 175.795 176.094 -0.063 0.000 1.023 176 V CA -0.193 62.089 62.300 -0.031 0.000 0.857 176 V CB 0.978 32.819 31.823 0.031 0.000 0.985 176 V HN 0.736 nan 8.190 nan 0.000 0.443 177 L N 4.358 125.521 121.223 -0.101 0.000 2.330 177 L HA 0.649 4.989 4.340 0.000 0.000 0.271 177 L C -0.288 176.501 176.870 -0.135 0.000 1.013 177 L CA -0.564 54.174 54.840 -0.169 0.000 0.816 177 L CB 1.944 43.838 42.059 -0.275 0.000 1.287 177 L HN 0.605 nan 8.230 nan 0.000 0.435 178 Q N 1.834 121.558 119.800 -0.126 0.000 2.333 178 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 178 Q C -1.823 174.112 176.000 -0.107 0.000 1.007 178 Q CA -0.562 55.196 55.803 -0.076 0.000 0.810 178 Q CB 2.127 30.840 28.738 -0.043 0.000 1.264 178 Q HN 0.491 nan 8.270 nan 0.000 0.452 179 V N 4.670 124.553 119.914 -0.051 0.000 2.350 179 V HA 0.339 4.459 4.120 0.000 0.000 0.285 179 V C 0.521 176.645 176.094 0.051 0.000 1.014 179 V CA -0.119 62.143 62.300 -0.062 0.000 0.831 179 V CB 0.801 32.562 31.823 -0.103 0.000 1.000 179 V HN 1.057 nan 8.190 nan 0.000 0.433 180 T N 1.826 116.390 114.554 0.017 0.000 2.312 180 T HA 0.263 4.613 4.350 0.000 0.000 0.175 180 T C 0.980 175.643 174.700 -0.062 0.000 0.727 180 T CA 0.018 62.107 62.100 -0.019 0.000 1.333 180 T CB 0.343 69.193 68.868 -0.031 0.000 2.928 180 T HN 0.340 nan 8.240 nan 0.000 0.403 181 E N 1.711 121.872 120.200 -0.066 0.000 2.318 181 E HA 0.228 4.578 4.350 0.000 0.000 0.193 181 E C 0.949 177.597 176.600 0.080 0.000 0.998 181 E CA 0.793 57.135 56.400 -0.097 0.000 0.859 181 E CB 0.117 29.769 29.700 -0.079 0.000 0.812 181 E HN 0.825 nan 8.360 nan 0.000 0.492 182 T N -3.340 111.260 114.554 0.077 0.000 2.804 182 T HA 0.636 4.986 4.350 0.000 0.000 0.290 182 T C -0.389 174.312 174.700 0.002 0.000 1.099 182 T CA -1.045 61.103 62.100 0.079 0.000 1.011 182 T CB 1.367 70.260 68.868 0.042 0.000 1.291 182 T HN -0.227 nan 8.240 nan 0.000 0.523 183 V N 1.123 121.011 119.914 -0.043 0.000 2.483 183 V HA 0.700 4.820 4.120 0.000 0.000 0.295 183 V C -0.090 175.963 176.094 -0.069 0.000 1.035 183 V CA -0.702 61.515 62.300 -0.138 0.000 0.896 183 V CB 1.350 33.074 31.823 -0.165 0.000 0.986 183 V HN 1.022 nan 8.190 nan 0.000 0.447 184 K N 3.084 123.423 120.400 -0.102 0.000 2.427 184 K HA 0.667 4.987 4.320 0.000 0.000 0.252 184 K C -1.636 174.908 176.600 -0.094 0.000 0.931 184 K CA -0.614 55.636 56.287 -0.062 0.000 0.793 184 K CB 2.401 34.877 32.500 -0.039 0.000 1.211 184 K HN 0.441 nan 8.250 nan 0.000 0.426 185 V N 4.667 124.544 119.914 -0.061 0.000 2.408 185 V HA 0.058 4.178 4.120 0.000 0.000 0.267 185 V C 0.807 176.877 176.094 -0.040 0.000 1.047 185 V CA -0.483 61.775 62.300 -0.069 0.000 0.937 185 V CB 0.746 32.557 31.823 -0.020 0.000 0.999 185 V HN 0.983 nan 8.190 nan 0.000 0.472 186 C N 3.710 122.985 119.300 -0.042 0.000 2.519 186 C HA 0.588 5.048 4.460 0.000 0.000 0.281 186 C C 1.137 176.118 174.990 -0.014 0.000 1.331 186 C CA 0.599 59.606 59.018 -0.018 0.000 1.725 186 C CB -0.420 27.317 27.740 -0.004 0.000 2.079 186 C HN 0.945 nan 8.230 nan 0.000 0.496 187 A N -0.292 122.512 122.820 -0.027 0.000 2.612 187 A HA 0.687 5.007 4.320 0.000 0.000 0.293 187 A C -0.548 177.001 177.584 -0.058 0.000 1.075 187 A CA 0.260 52.275 52.037 -0.036 0.000 0.680 187 A CB 0.776 19.754 19.000 -0.036 0.000 1.279 187 A HN 0.425 nan 8.150 nan 0.000 0.411 188 T N -1.308 113.206 114.554 -0.066 0.000 2.821 188 T HA 0.762 5.112 4.350 0.000 0.000 0.306 188 T C -1.249 173.393 174.700 -0.096 0.000 1.313 188 T CA -0.685 61.369 62.100 -0.077 0.000 1.012 188 T CB 1.112 69.955 68.868 -0.041 0.000 1.298 188 T HN 0.861 nan 8.240 nan 0.000 0.502 189 L N 1.781 122.942 121.223 -0.103 0.000 2.436 189 L HA 0.577 4.917 4.340 0.000 0.000 0.268 189 L C -2.399 174.431 176.870 -0.067 0.000 0.974 189 L CA -2.395 52.384 54.840 -0.101 0.000 0.826 189 L CB 2.924 44.887 42.059 -0.160 0.000 1.291 189 L HN 0.570 nan 8.230 nan 0.000 0.406 190 P HA 0.036 nan 4.420 nan 0.000 0.272 190 P C 0.628 177.906 177.300 -0.036 0.000 1.240 190 P CA -0.313 62.766 63.100 -0.035 0.000 0.791 190 P CB 0.960 32.645 31.700 -0.025 0.000 0.978 191 S N -0.067 115.613 115.700 -0.033 0.000 2.440 191 S HA -0.179 4.291 4.470 0.000 0.000 0.238 191 S C 1.657 176.239 174.600 -0.030 0.000 1.010 191 S CA 1.888 60.068 58.200 -0.034 0.000 0.972 191 S CB -1.993 61.188 63.200 -0.031 0.000 0.774 191 S HN 0.690 nan 8.310 nan 0.000 0.501 192 T N -0.297 114.241 114.554 -0.025 0.000 3.007 192 T HA 0.044 4.394 4.350 0.000 0.000 0.270 192 T C 1.611 176.300 174.700 -0.018 0.000 1.107 192 T CA 0.947 63.034 62.100 -0.021 0.000 1.118 192 T CB -0.803 68.055 68.868 -0.017 0.000 0.889 192 T HN 0.305 nan 8.240 nan 0.000 0.506 193 V N 1.210 121.112 119.914 -0.020 0.000 2.809 193 V HA 0.255 4.375 4.120 0.000 0.000 0.256 193 V C 1.843 177.927 176.094 -0.016 0.000 1.080 193 V CA 0.414 62.708 62.300 -0.011 0.000 1.102 193 V CB -1.711 30.104 31.823 -0.014 0.000 0.705 193 V HN 0.870 nan 8.190 nan 0.000 0.475 194 A N -0.192 122.611 122.820 -0.028 0.000 2.578 194 A HA -0.130 4.190 4.320 0.000 0.000 0.298 194 A C 0.114 177.676 177.584 -0.036 0.000 1.472 194 A CA 0.433 52.450 52.037 -0.033 0.000 0.734 194 A CB -2.091 16.890 19.000 -0.031 0.000 1.091 194 A HN 0.389 nan 8.150 nan 0.000 0.426 195 V N 1.021 120.908 119.914 -0.044 0.000 2.649 195 V HA 0.538 4.658 4.120 0.000 0.000 0.292 195 V C 1.619 177.679 176.094 -0.058 0.000 1.055 195 V CA 0.722 62.992 62.300 -0.051 0.000 1.023 195 V CB 1.488 33.270 31.823 -0.068 0.000 0.992 195 V HN 1.288 nan 8.190 nan 0.000 0.480 196 T N -1.395 113.122 114.554 -0.062 0.000 2.958 196 T HA 0.283 4.633 4.350 0.000 0.000 0.256 196 T C 0.383 175.041 174.700 -0.070 0.000 0.983 196 T CA 0.476 62.537 62.100 -0.065 0.000 0.924 196 T CB 0.328 69.157 68.868 -0.065 0.000 1.136 196 T HN 0.847 nan 8.240 nan 0.000 0.506 197 S N 0.297 115.954 115.700 -0.072 0.000 2.595 197 S HA 0.725 5.195 4.470 0.000 0.000 0.270 197 S C -1.303 173.257 174.600 -0.067 0.000 1.145 197 S CA -0.361 57.800 58.200 -0.064 0.000 0.825 197 S CB 1.724 64.891 63.200 -0.056 0.000 1.107 197 S HN 1.165 nan 8.310 nan 0.000 0.461 198 V N -2.868 117.011 119.914 -0.058 0.000 3.147 198 V HA 0.959 5.080 4.120 0.000 0.000 0.306 198 V C -0.775 175.295 176.094 -0.040 0.000 1.209 198 V CA -0.707 61.538 62.300 -0.091 0.000 1.023 198 V CB 0.973 32.677 31.823 -0.199 0.000 1.059 198 V HN 1.730 nan 8.190 nan 0.000 0.435 199 C N 2.911 122.192 119.300 -0.031 0.000 2.931 199 C HA 0.731 5.191 4.460 0.000 0.000 0.370 199 C C -1.160 173.928 174.990 0.165 0.000 1.071 199 C CA -0.520 58.563 59.018 0.108 0.000 1.266 199 C CB 0.648 28.531 27.740 0.238 0.000 1.691 199 C HN 1.043 nan 8.230 nan 0.000 0.511 200 W N 3.755 125.191 121.300 0.226 0.000 2.184 200 W HA 0.473 5.133 4.660 0.000 0.000 0.338 200 W C 1.029 177.558 176.519 0.018 0.000 1.257 200 W CA 0.109 57.544 57.345 0.151 0.000 1.243 200 W CB 0.790 30.288 29.460 0.063 0.000 1.122 200 W HN 0.867 nan 8.180 nan 0.000 0.585 201 S N 1.540 117.178 115.700 -0.103 0.000 2.589 201 S HA 0.140 4.610 4.470 0.000 0.000 0.265 201 S C -1.742 172.584 174.600 -0.457 0.000 1.342 201 S CA -0.887 56.683 58.200 -1.051 0.000 1.005 201 S CB 0.902 63.204 63.200 -1.497 0.000 0.909 201 S HN 0.283 nan 8.310 nan 0.000 0.555 202 P HA -0.148 nan 4.420 nan 0.000 0.217 202 P C 0.780 177.989 177.300 -0.152 0.000 1.158 202 P CA 1.477 64.443 63.100 -0.224 0.000 0.887 202 P CB 0.076 31.644 31.700 -0.221 0.000 0.792 203 K N -2.007 118.278 120.400 -0.192 0.000 2.410 203 K HA 0.305 4.625 4.320 0.000 0.000 0.200 203 K C 1.183 177.704 176.600 -0.131 0.000 1.023 203 K CA 0.521 56.727 56.287 -0.135 0.000 1.149 203 K CB -0.648 31.780 32.500 -0.120 0.000 0.859 203 K HN 0.218 nan 8.250 nan 0.000 0.514 204 G N 2.095 110.820 108.800 -0.125 0.000 2.179 204 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 204 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 204 G C 0.784 175.666 174.900 -0.029 0.000 1.010 204 G CA 0.858 45.895 45.100 -0.104 0.000 0.736 204 G HN 0.411 nan 8.290 nan 0.000 0.513 205 K N -0.857 119.523 120.400 -0.033 0.000 2.243 205 K HA 0.140 4.460 4.320 0.000 0.000 0.201 205 K C 1.272 177.941 176.600 0.115 0.000 1.051 205 K CA 0.799 57.093 56.287 0.013 0.000 0.970 205 K CB 0.251 32.727 32.500 -0.040 0.000 0.755 205 K HN 0.565 nan 8.250 nan 0.000 0.465 206 Q N 0.104 119.981 119.800 0.127 0.000 2.495 206 Q HA 0.463 4.803 4.340 0.000 0.000 0.287 206 Q C -1.817 174.419 176.000 0.394 0.000 1.078 206 Q CA -0.995 54.967 55.803 0.264 0.000 0.793 206 Q CB 2.366 31.277 28.738 0.290 0.000 1.459 206 Q HN -0.068 nan 8.270 nan 0.000 0.422 207 L N 0.783 122.220 121.223 0.357 0.000 2.362 207 L HA 0.793 5.133 4.340 0.000 0.000 0.275 207 L C -1.551 175.500 176.870 0.302 0.000 0.998 207 L CA -0.253 54.640 54.840 0.088 0.000 0.820 207 L CB 1.744 43.543 42.059 -0.434 0.000 1.270 207 L HN 0.712 nan 8.230 nan 0.000 0.415 208 A N 4.737 127.745 122.820 0.315 0.000 2.305 208 A HA 0.739 5.059 4.320 0.000 0.000 0.322 208 A C -0.872 176.732 177.584 0.032 0.000 1.187 208 A CA -0.234 51.883 52.037 0.133 0.000 0.825 208 A CB 1.167 20.207 19.000 0.066 0.000 1.164 208 A HN 1.166 nan 8.150 nan 0.000 0.498 209 V N 0.742 120.668 119.914 0.021 0.000 2.588 209 V HA 0.886 5.006 4.120 0.000 0.000 0.304 209 V C 0.280 176.346 176.094 -0.048 0.000 1.042 209 V CA -0.033 62.263 62.300 -0.006 0.000 0.877 209 V CB 1.131 32.986 31.823 0.053 0.000 0.996 209 V HN 1.254 nan 8.190 nan 0.000 0.425 210 G N 3.642 112.397 108.800 -0.074 0.000 2.420 210 G HA2 0.615 4.575 3.960 0.000 0.000 0.284 210 G HA3 0.615 4.575 3.960 0.000 0.000 0.284 210 G C -0.577 174.280 174.900 -0.072 0.000 1.177 210 G CA -0.759 44.280 45.100 -0.102 0.000 0.841 210 G HN 0.877 nan 8.290 nan 0.000 0.527 211 K N 0.340 120.700 120.400 -0.068 0.000 2.400 211 K HA 0.221 4.542 4.320 0.000 0.000 0.246 211 K C 0.605 177.176 176.600 -0.050 0.000 0.995 211 K CA -0.947 55.311 56.287 -0.048 0.000 0.840 211 K CB 2.199 34.679 32.500 -0.033 0.000 1.293 211 K HN 0.388 nan 8.250 nan 0.000 0.445 212 Q N 1.521 121.294 119.800 -0.045 0.000 2.181 212 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 212 Q C 1.000 176.971 176.000 -0.047 0.000 0.980 212 Q CA 2.243 58.019 55.803 -0.045 0.000 0.862 212 Q CB -0.291 28.422 28.738 -0.041 0.000 0.905 212 Q HN 0.645 nan 8.270 nan 0.000 0.429 213 N N -1.194 117.480 118.700 -0.044 0.000 2.449 213 N HA 0.108 4.848 4.740 0.000 0.000 0.191 213 N C 0.856 176.333 175.510 -0.055 0.000 1.161 213 N CA 0.812 53.832 53.050 -0.050 0.000 0.863 213 N CB 0.073 38.533 38.487 -0.045 0.000 0.980 213 N HN 0.316 nan 8.380 nan 0.000 0.458 214 G N -1.110 107.667 108.800 -0.038 0.000 2.176 214 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 214 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 214 G C 0.218 175.139 174.900 0.036 0.000 0.979 214 G CA 0.629 45.731 45.100 0.005 0.000 0.641 214 G HN 0.843 nan 8.290 nan 0.000 0.530 215 T N -2.169 112.371 114.554 -0.024 0.000 2.944 215 T HA 0.741 5.091 4.350 0.000 0.000 0.284 215 T C -0.256 174.394 174.700 -0.083 0.000 1.010 215 T CA -0.396 61.675 62.100 -0.047 0.000 1.025 215 T CB 2.816 71.643 68.868 -0.068 0.000 1.079 215 T HN 0.824 nan 8.240 nan 0.000 0.516 216 V N 1.742 121.570 119.914 -0.143 0.000 2.444 216 V HA 0.519 4.639 4.120 0.000 0.000 0.294 216 V C -0.462 175.481 176.094 -0.252 0.000 1.022 216 V CA -0.783 61.381 62.300 -0.227 0.000 0.850 216 V CB 1.657 33.245 31.823 -0.391 0.000 0.992 216 V HN 0.893 nan 8.190 nan 0.000 0.426 217 V N 5.031 124.827 119.914 -0.197 0.000 2.459 217 V HA 0.419 4.539 4.120 0.000 0.000 0.295 217 V C -0.107 175.834 176.094 -0.254 0.000 1.029 217 V CA -0.676 61.468 62.300 -0.261 0.000 0.874 217 V CB 1.738 33.389 31.823 -0.287 0.000 0.985 217 V HN 0.888 nan 8.190 nan 0.000 0.438 218 Q N 3.423 123.053 119.800 -0.283 0.000 2.274 218 Q HA 0.514 4.854 4.340 0.000 0.000 0.256 218 Q C -1.566 174.351 176.000 -0.139 0.000 0.927 218 Q CA -0.162 55.586 55.803 -0.092 0.000 0.939 218 Q CB 1.435 30.171 28.738 -0.005 0.000 1.201 218 Q HN 0.684 nan 8.270 nan 0.000 0.426 219 Y N 0.795 121.157 120.300 0.102 0.000 2.598 219 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 219 Y C -0.029 175.942 175.900 0.119 0.000 1.038 219 Y CA -0.883 57.262 58.100 0.076 0.000 1.100 219 Y CB 1.293 39.765 38.460 0.020 0.000 1.281 219 Y HN 0.427 nan 8.280 nan 0.000 0.488 220 L N 2.795 124.198 121.223 0.300 0.000 2.439 220 L HA 0.287 4.627 4.340 0.000 0.000 0.259 220 L C -1.598 175.405 176.870 0.222 0.000 1.129 220 L CA -1.739 53.235 54.840 0.223 0.000 0.803 220 L CB 0.726 42.883 42.059 0.163 0.000 1.161 220 L HN 0.454 nan 8.230 nan 0.000 0.462 221 P HA -0.132 nan 4.420 nan 0.000 0.223 221 P C 1.118 178.500 177.300 0.137 0.000 1.144 221 P CA 1.023 64.273 63.100 0.251 0.000 0.783 221 P CB 0.016 31.876 31.700 0.266 0.000 0.771 222 T N -4.206 110.413 114.554 0.110 0.000 3.148 222 T HA 0.093 4.443 4.350 0.000 0.000 0.253 222 T C 0.902 175.627 174.700 0.042 0.000 1.134 222 T CA -0.104 62.036 62.100 0.067 0.000 1.051 222 T CB -0.911 67.997 68.868 0.068 0.000 0.959 222 T HN 0.000 nan 8.240 nan 0.000 0.525 223 L N -0.083 121.168 121.223 0.046 0.000 3.730 223 L HA -0.157 4.183 4.340 0.000 0.000 0.410 223 L C 0.140 177.124 176.870 0.190 0.000 1.234 223 L CA 0.132 54.940 54.840 -0.053 0.000 0.911 223 L CB -1.834 40.079 42.059 -0.244 0.000 1.942 223 L HN 0.572 nan 8.230 nan 0.000 0.860 224 Q N 1.315 121.287 119.800 0.287 0.000 2.314 224 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 224 Q C 0.303 176.470 176.000 0.278 0.000 0.951 224 Q CA -0.472 55.479 55.803 0.247 0.000 0.909 224 Q CB 1.287 30.107 28.738 0.137 0.000 1.236 224 Q HN 0.261 nan 8.270 nan 0.000 0.444 225 E N 3.079 123.370 120.200 0.152 0.000 2.452 225 E HA -0.092 4.258 4.350 0.000 0.000 0.261 225 E C -0.122 176.409 176.600 -0.115 0.000 0.987 225 E CA 0.240 56.503 56.400 -0.229 0.000 0.926 225 E CB 0.636 30.191 29.700 -0.242 0.000 0.934 225 E HN 0.564 nan 8.360 nan 0.000 0.452 226 K N 3.118 123.426 120.400 -0.154 0.000 2.380 226 K HA 0.186 4.506 4.320 0.000 0.000 0.200 226 K C 0.088 176.659 176.600 -0.049 0.000 1.201 226 K CA 0.375 56.637 56.287 -0.041 0.000 0.916 226 K CB 0.620 33.144 32.500 0.040 0.000 1.187 226 K HN 0.423 nan 8.250 nan 0.000 0.498 227 K N 0.449 120.786 120.400 -0.104 0.000 2.568 227 K HA 0.353 4.673 4.320 0.000 0.000 0.273 227 K C -1.673 174.833 176.600 -0.156 0.000 0.951 227 K CA -0.479 55.757 56.287 -0.085 0.000 0.854 227 K CB 2.297 34.785 32.500 -0.020 0.000 1.424 227 K HN -0.238 nan 8.250 nan 0.000 0.427 228 V N 4.095 123.933 119.914 -0.126 0.000 2.487 228 V HA 0.474 4.594 4.120 0.000 0.000 0.298 228 V C -0.357 175.663 176.094 -0.122 0.000 1.028 228 V CA -0.798 61.416 62.300 -0.144 0.000 0.860 228 V CB 1.572 33.328 31.823 -0.112 0.000 0.991 228 V HN 0.611 nan 8.190 nan 0.000 0.427 229 I N 7.549 128.021 120.570 -0.163 0.000 2.312 229 I HA 0.359 4.529 4.170 0.000 0.000 0.290 229 I C -2.054 174.038 176.117 -0.041 0.000 1.008 229 I CA -1.893 59.337 61.300 -0.117 0.000 1.226 229 I CB 2.039 39.877 38.000 -0.271 0.000 1.371 229 I HN 0.424 nan 8.210 nan 0.000 0.468 230 P HA -0.042 nan 4.420 nan 0.000 0.272 230 P C -0.219 177.011 177.300 -0.118 0.000 1.223 230 P CA -0.381 62.703 63.100 -0.026 0.000 0.784 230 P CB 0.967 32.667 31.700 0.000 0.000 0.923 231 C N 3.956 123.144 119.300 -0.185 0.000 2.653 231 C HA 0.196 4.656 4.460 0.000 0.000 0.421 231 C C -1.986 172.638 174.990 -0.610 0.000 1.334 231 C CA -1.159 57.674 59.018 -0.308 0.000 1.885 231 C CB -1.282 26.328 27.740 -0.216 0.000 2.645 231 C HN 0.456 nan 8.230 nan 0.000 0.601 232 P HA 0.093 nan 4.420 nan 0.000 0.264 232 P C -1.980 174.624 177.300 -1.160 0.000 1.183 232 P CA -0.393 61.704 63.100 -1.672 0.000 0.763 232 P CB 0.177 30.478 31.700 -2.331 0.000 0.807 233 P HA -0.187 nan 4.420 nan 0.000 0.217 233 P C 0.735 177.806 177.300 -0.382 0.000 1.148 233 P CA 1.317 64.171 63.100 -0.411 0.000 0.828 233 P CB -0.469 31.123 31.700 -0.179 0.000 0.783 234 F N -4.092 115.612 119.950 -0.410 0.000 2.816 234 F HA 0.126 4.653 4.527 -0.000 0.000 0.302 234 F C 0.316 175.852 175.800 -0.440 0.000 1.178 234 F CA -0.720 57.030 58.000 -0.417 0.000 1.421 234 F CB -1.829 36.893 39.000 -0.463 0.000 1.114 234 F HN -0.091 nan 8.300 nan 0.000 0.573 235 Y N 2.831 122.950 120.300 -0.303 0.000 2.434 235 Y HA 0.261 4.811 4.550 -0.000 0.000 0.341 235 Y C 0.490 176.303 175.900 -0.145 0.000 0.965 235 Y CA -1.474 56.498 58.100 -0.214 0.000 1.205 235 Y CB 0.419 38.650 38.460 -0.382 0.000 1.121 235 Y HN 0.212 nan 8.280 nan 0.000 0.507 236 E N -0.054 120.204 120.200 0.097 0.000 2.374 236 E HA 0.110 4.460 4.350 0.000 0.000 0.260 236 E C 0.704 177.339 176.600 0.057 0.000 1.101 236 E CA 0.024 56.455 56.400 0.051 0.000 0.907 236 E CB 1.117 30.847 29.700 0.051 0.000 1.014 236 E HN 0.614 nan 8.360 nan 0.000 0.427 237 S N 0.923 116.640 115.700 0.028 0.000 2.447 237 S HA -0.181 4.290 4.470 0.000 0.000 0.233 237 S C 1.124 175.746 174.600 0.035 0.000 1.006 237 S CA 1.022 59.231 58.200 0.015 0.000 0.957 237 S CB -0.087 63.113 63.200 -0.000 0.000 0.773 237 S HN 0.606 nan 8.310 nan 0.000 0.507 238 D N 0.933 121.386 120.400 0.087 0.000 2.347 238 D HA 0.009 4.649 4.640 0.000 0.000 0.215 238 D C -0.382 176.024 176.300 0.177 0.000 0.976 238 D CA 0.757 54.838 54.000 0.135 0.000 0.884 238 D CB 0.086 41.003 40.800 0.195 0.000 0.915 238 D HN 0.492 nan 8.370 nan 0.000 0.526 239 H N -0.423 118.645 119.070 -0.003 0.000 2.538 239 H HA 0.235 4.791 4.556 0.000 0.000 0.239 239 H C -2.228 173.077 175.328 -0.039 0.000 1.401 239 H CA -1.328 54.715 56.048 -0.008 0.000 1.499 239 H CB 1.254 31.028 29.762 0.020 0.000 1.624 239 H HN 0.003 nan 8.280 nan 0.000 0.524 240 P HA 0.101 nan 4.420 nan 0.000 0.269 240 P C -0.244 176.977 177.300 -0.130 0.000 1.209 240 P CA -0.202 62.852 63.100 -0.075 0.000 0.776 240 P CB 1.791 33.447 31.700 -0.073 0.000 0.876 241 V N 0.497 120.277 119.914 -0.222 0.000 2.914 241 V HA 0.780 4.900 4.120 0.000 0.000 0.314 241 V C -0.044 175.965 176.094 -0.142 0.000 1.084 241 V CA -1.184 60.963 62.300 -0.256 0.000 0.963 241 V CB 2.020 33.483 31.823 -0.599 0.000 1.025 241 V HN 0.743 nan 8.190 nan 0.000 0.432 242 R N 1.509 121.962 120.500 -0.078 0.000 2.832 242 R HA 0.869 5.209 4.340 0.000 0.000 0.271 242 R C -1.285 174.992 176.300 -0.038 0.000 0.996 242 R CA -0.826 55.246 56.100 -0.047 0.000 0.977 242 R CB 1.907 32.176 30.300 -0.051 0.000 1.168 242 R HN 0.502 nan 8.270 nan 0.000 0.482 243 V N 2.829 122.695 119.914 -0.080 0.000 2.555 243 V HA 0.018 4.138 4.120 0.000 0.000 0.286 243 V C 0.855 176.855 176.094 -0.157 0.000 1.044 243 V CA -0.218 61.951 62.300 -0.218 0.000 1.026 243 V CB 1.136 32.820 31.823 -0.231 0.000 0.981 243 V HN 0.741 nan 8.190 nan 0.000 0.480 244 L N 3.116 124.233 121.223 -0.176 0.000 2.286 244 L HA 0.452 4.792 4.340 0.000 0.000 0.203 244 L C 0.487 177.322 176.870 -0.059 0.000 1.068 244 L CA 1.523 56.315 54.840 -0.079 0.000 0.811 244 L CB 0.312 42.353 42.059 -0.030 0.000 0.989 244 L HN 0.717 nan 8.230 nan 0.000 0.467 245 D N -1.379 118.964 120.400 -0.094 0.000 2.609 245 D HA 0.440 5.080 4.640 0.000 0.000 0.239 245 D C -1.769 174.482 176.300 -0.082 0.000 1.229 245 D CA -0.167 53.813 54.000 -0.034 0.000 0.808 245 D CB 3.025 43.867 40.800 0.071 0.000 1.448 245 D HN -0.142 nan 8.370 nan 0.000 0.433 246 V N 1.478 121.383 119.914 -0.014 0.000 2.888 246 V HA 0.656 4.776 4.120 0.000 0.000 0.309 246 V C -1.949 174.206 176.094 0.101 0.000 1.114 246 V CA -0.587 61.718 62.300 0.008 0.000 0.940 246 V CB 2.216 34.034 31.823 -0.008 0.000 1.021 246 V HN 0.390 nan 8.190 nan 0.000 0.426 247 L N 6.711 128.009 121.223 0.124 0.000 2.404 247 L HA 0.614 4.954 4.340 0.000 0.000 0.272 247 L C -1.508 175.449 176.870 0.145 0.000 0.980 247 L CA -0.218 54.707 54.840 0.141 0.000 0.836 247 L CB 1.659 43.765 42.059 0.079 0.000 1.238 247 L HN 0.850 nan 8.230 nan 0.000 0.408 248 W N 7.254 128.510 121.300 -0.073 0.000 2.433 248 W HA 0.315 4.975 4.660 0.000 0.000 0.331 248 W C 0.426 176.714 176.519 -0.385 0.000 1.110 248 W CA -0.827 56.263 57.345 -0.424 0.000 1.450 248 W CB 0.674 29.968 29.460 -0.278 0.000 1.348 248 W HN 0.656 nan 8.180 nan 0.000 0.415 249 I N 3.846 124.321 120.570 -0.158 0.000 2.339 249 I HA 0.083 4.253 4.170 0.000 0.000 0.245 249 I C 1.481 177.414 176.117 -0.306 0.000 1.096 249 I CA 1.038 62.113 61.300 -0.376 0.000 1.408 249 I CB -0.393 37.287 38.000 -0.534 0.000 1.092 249 I HN 0.332 nan 8.210 nan 0.000 0.423 250 G N -1.167 107.539 108.800 -0.157 0.000 2.695 250 G HA2 0.317 4.277 3.960 0.000 0.000 0.290 250 G HA3 0.317 4.277 3.960 0.000 0.000 0.290 250 G C 0.285 175.159 174.900 -0.044 0.000 1.410 250 G CA -0.074 44.967 45.100 -0.099 0.000 0.844 250 G HN -0.081 nan 8.290 nan 0.000 0.478 251 T N -0.092 114.393 114.554 -0.115 0.000 2.649 251 T HA -0.230 4.120 4.350 0.000 0.000 0.268 251 T C 1.250 175.843 174.700 -0.178 0.000 1.036 251 T CA 2.245 64.219 62.100 -0.209 0.000 1.157 251 T CB -0.343 68.205 68.868 -0.533 0.000 0.861 251 T HN 0.441 nan 8.240 nan 0.000 0.445 252 Y N 0.060 120.478 120.300 0.197 0.000 2.636 252 Y HA 0.518 5.068 4.550 0.000 0.000 0.260 252 Y C -0.062 175.933 175.900 0.157 0.000 1.177 252 Y CA -0.728 57.489 58.100 0.196 0.000 1.209 252 Y CB 0.423 38.969 38.460 0.143 0.000 1.166 252 Y HN -0.064 nan 8.280 nan 0.000 0.531 253 V N 0.949 120.938 119.914 0.125 0.000 2.531 253 V HA 0.443 4.563 4.120 0.000 0.000 0.301 253 V C -0.845 175.133 176.094 -0.193 0.000 1.034 253 V CA -1.075 61.269 62.300 0.073 0.000 0.865 253 V CB 1.644 33.542 31.823 0.126 0.000 0.995 253 V HN -0.007 nan 8.190 nan 0.000 0.424 254 F N 1.975 121.865 119.950 -0.101 0.000 2.588 254 F HA 0.828 5.355 4.527 0.000 0.000 0.314 254 F C 0.273 175.953 175.800 -0.200 0.000 1.069 254 F CA -0.811 57.096 58.000 -0.155 0.000 0.931 254 F CB 2.172 41.053 39.000 -0.198 0.000 1.260 254 F HN 0.529 nan 8.300 nan 0.000 0.465 255 A N 3.456 126.276 122.820 0.001 0.000 2.287 255 A HA 0.863 5.183 4.320 0.000 0.000 0.317 255 A C -0.993 176.575 177.584 -0.027 0.000 1.220 255 A CA -0.478 51.498 52.037 -0.100 0.000 0.835 255 A CB 0.317 19.208 19.000 -0.181 0.000 1.180 255 A HN 0.680 nan 8.150 nan 0.000 0.500 256 I N 2.740 123.282 120.570 -0.047 0.000 2.498 256 I HA 0.419 4.589 4.170 0.000 0.000 0.290 256 I C -0.819 175.091 176.117 -0.344 0.000 1.032 256 I CA -0.997 60.173 61.300 -0.217 0.000 1.073 256 I CB 2.217 40.067 38.000 -0.250 0.000 1.251 256 I HN 0.286 nan 8.210 nan 0.000 0.426 257 V N 6.085 125.727 119.914 -0.452 0.000 2.459 257 V HA 0.424 4.544 4.120 0.000 0.000 0.295 257 V C -0.979 174.806 176.094 -0.515 0.000 1.029 257 V CA -0.632 61.434 62.300 -0.391 0.000 0.874 257 V CB 1.391 33.006 31.823 -0.347 0.000 0.985 257 V HN 0.430 nan 8.190 nan 0.000 0.438 258 Y N 2.344 122.587 120.300 -0.094 0.000 2.429 258 Y HA 0.815 5.365 4.550 0.000 0.000 0.342 258 Y C 0.367 176.176 175.900 -0.151 0.000 1.004 258 Y CA -0.530 57.480 58.100 -0.150 0.000 1.075 258 Y CB 2.116 40.426 38.460 -0.251 0.000 1.214 258 Y HN 0.770 nan 8.280 nan 0.000 0.455 259 A N 1.267 124.077 122.820 -0.017 0.000 2.485 259 A HA 0.875 5.195 4.320 0.000 0.000 0.292 259 A C -0.866 176.692 177.584 -0.043 0.000 1.147 259 A CA -0.773 51.245 52.037 -0.033 0.000 0.750 259 A CB 0.617 19.613 19.000 -0.007 0.000 1.331 259 A HN 0.927 nan 8.150 nan 0.000 0.419 260 A N 0.097 122.907 122.820 -0.016 0.000 2.548 260 A HA 0.447 4.767 4.320 0.000 0.000 0.247 260 A C 1.448 179.012 177.584 -0.034 0.000 1.067 260 A CA 0.535 52.559 52.037 -0.022 0.000 0.757 260 A CB -0.437 18.569 19.000 0.009 0.000 0.996 260 A HN 2.154 nan 8.150 nan 0.000 0.504 261 A N 2.568 125.352 122.820 -0.061 0.000 1.978 261 A HA -0.181 4.140 4.320 0.000 0.000 0.220 261 A C 1.511 179.069 177.584 -0.044 0.000 1.170 261 A CA 2.038 54.040 52.037 -0.058 0.000 0.636 261 A CB -0.621 18.336 19.000 -0.072 0.000 0.810 261 A HN 0.970 nan 8.150 nan 0.000 0.448 262 D N -2.125 118.249 120.400 -0.043 0.000 2.378 262 D HA 0.249 4.889 4.640 0.000 0.000 0.227 262 D C 1.204 177.492 176.300 -0.020 0.000 1.012 262 D CA 1.018 54.996 54.000 -0.037 0.000 0.905 262 D CB -0.672 40.101 40.800 -0.044 0.000 0.895 262 D HN 0.833 nan 8.370 nan 0.000 0.532 263 G N -0.809 107.987 108.800 -0.006 0.000 2.159 263 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 263 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 263 G C 0.465 175.379 174.900 0.023 0.000 0.977 263 G CA 0.323 45.428 45.100 0.008 0.000 0.652 263 G HN 0.479 nan 8.290 nan 0.000 0.531 264 T N 0.446 115.017 114.554 0.027 0.000 2.937 264 T HA 0.350 4.700 4.350 0.000 0.000 0.316 264 T C 1.771 176.524 174.700 0.087 0.000 1.079 264 T CA 0.626 62.749 62.100 0.038 0.000 1.131 264 T CB 0.799 69.688 68.868 0.035 0.000 1.000 264 T HN 0.268 nan 8.240 nan 0.000 0.549 265 L N 1.634 122.896 121.223 0.065 0.000 2.664 265 L HA 0.181 4.521 4.340 0.000 0.000 0.233 265 L C 1.863 178.833 176.870 0.166 0.000 1.113 265 L CA 0.223 55.113 54.840 0.083 0.000 0.896 265 L CB -0.024 41.979 42.059 -0.092 0.000 1.163 265 L HN 0.517 nan 8.230 nan 0.000 0.497 266 E N -0.276 119.988 120.200 0.108 0.000 2.299 266 E HA -0.009 4.341 4.350 0.000 0.000 0.193 266 E C 0.479 177.136 176.600 0.095 0.000 0.998 266 E CA 0.471 56.926 56.400 0.091 0.000 0.851 266 E CB 0.075 29.810 29.700 0.059 0.000 0.795 266 E HN 0.112 nan 8.360 nan 0.000 0.492 267 T N 1.449 116.064 114.554 0.102 0.000 2.780 267 T HA 0.245 4.595 4.350 0.000 0.000 0.294 267 T C 0.033 174.746 174.700 0.022 0.000 0.949 267 T CA -0.483 61.657 62.100 0.066 0.000 1.074 267 T CB 0.946 69.853 68.868 0.065 0.000 0.910 267 T HN 0.127 nan 8.240 nan 0.000 0.501 268 S N 4.407 120.095 115.700 -0.019 0.000 2.531 268 S HA 0.334 4.804 4.470 0.000 0.000 0.279 268 S C -2.571 171.967 174.600 -0.104 0.000 1.305 268 S CA -1.321 56.821 58.200 -0.097 0.000 1.058 268 S CB 0.142 63.298 63.200 -0.073 0.000 0.899 268 S HN 0.311 nan 8.310 nan 0.000 0.493 269 P HA 0.282 nan 4.420 nan 0.000 0.269 269 P C -0.890 176.387 177.300 -0.038 0.000 1.215 269 P CA -0.149 62.879 63.100 -0.120 0.000 0.780 269 P CB 0.374 31.985 31.700 -0.149 0.000 0.898 270 D N 0.837 121.261 120.400 0.040 0.000 2.217 270 D HA 0.242 4.883 4.640 0.000 0.000 0.243 270 D C -0.573 175.765 176.300 0.063 0.000 1.054 270 D CA -0.181 53.886 54.000 0.113 0.000 0.838 270 D CB 1.268 42.250 40.800 0.304 0.000 1.162 270 D HN -0.067 nan 8.370 nan 0.000 0.472 271 V N 2.848 122.755 119.914 -0.013 0.000 2.364 271 V HA 0.277 4.397 4.120 0.000 0.000 0.272 271 V C 0.261 176.463 176.094 0.180 0.000 1.036 271 V CA -0.549 61.710 62.300 -0.068 0.000 0.880 271 V CB 1.423 33.131 31.823 -0.192 0.000 0.991 271 V HN 0.246 nan 8.190 nan 0.000 0.460 272 V N 6.062 126.117 119.914 0.236 0.000 2.555 272 V HA 0.517 4.637 4.120 0.000 0.000 0.302 272 V C -0.029 176.226 176.094 0.268 0.000 1.038 272 V CA -0.748 61.780 62.300 0.380 0.000 0.887 272 V CB 2.040 34.218 31.823 0.592 0.000 0.991 272 V HN 0.691 nan 8.190 nan 0.000 0.434 273 M N 3.809 123.581 119.600 0.286 0.000 2.157 273 M HA 0.630 5.110 4.480 0.000 0.000 0.354 273 M C -0.010 176.377 176.300 0.146 0.000 1.170 273 M CA -0.367 54.962 55.300 0.049 0.000 1.060 273 M CB 1.158 33.694 32.600 -0.107 0.000 1.615 273 M HN 0.758 nan 8.290 nan 0.000 0.460 274 A N 4.280 127.148 122.820 0.081 0.000 2.318 274 A HA 0.758 5.078 4.320 0.000 0.000 0.317 274 A C -1.233 176.346 177.584 -0.010 0.000 1.159 274 A CA -0.665 51.352 52.037 -0.033 0.000 0.799 274 A CB 0.977 19.965 19.000 -0.019 0.000 1.194 274 A HN 0.729 nan 8.150 nan 0.000 0.479 275 L N 4.050 125.228 121.223 -0.075 0.000 2.319 275 L HA 0.617 4.957 4.340 0.000 0.000 0.281 275 L C -0.980 175.874 176.870 -0.026 0.000 1.005 275 L CA -0.256 54.611 54.840 0.045 0.000 0.828 275 L CB 0.748 42.864 42.059 0.094 0.000 1.227 275 L HN 0.632 nan 8.230 nan 0.000 0.415 276 L N 6.662 127.938 121.223 0.089 0.000 2.379 276 L HA 0.639 4.979 4.340 0.000 0.000 0.269 276 L C -2.006 174.878 176.870 0.023 0.000 1.084 276 L CA -1.782 53.101 54.840 0.072 0.000 0.802 276 L CB 1.229 43.422 42.059 0.223 0.000 1.175 276 L HN 0.511 nan 8.230 nan 0.000 0.448 277 P HA 0.222 nan 4.420 nan 0.000 0.284 277 P C -1.482 175.633 177.300 -0.309 0.000 1.258 277 P CA -0.736 62.288 63.100 -0.128 0.000 0.824 277 P CB 1.079 32.749 31.700 -0.049 0.000 1.038 278 K N 1.539 121.662 120.400 -0.463 0.000 2.249 278 K HA 0.128 4.448 4.320 0.000 0.000 0.280 278 K C 0.740 177.225 176.600 -0.192 0.000 1.033 278 K CA -0.486 55.491 56.287 -0.516 0.000 0.946 278 K CB 0.680 32.894 32.500 -0.476 0.000 1.005 278 K HN 0.373 nan 8.250 nan 0.000 0.469 279 K N 3.650 124.007 120.400 -0.073 0.000 2.972 279 K HA -0.139 4.181 4.320 0.000 0.000 0.257 279 K C 0.060 176.634 176.600 -0.044 0.000 1.118 279 K CA 0.718 56.987 56.287 -0.030 0.000 1.142 279 K CB -0.184 32.328 32.500 0.020 0.000 1.252 279 K HN 0.711 nan 8.250 nan 0.000 0.266 280 E N -1.336 118.813 120.200 -0.086 0.000 3.566 280 E HA -0.034 4.316 4.350 0.000 0.000 0.241 280 E C 0.976 177.492 176.600 -0.139 0.000 1.208 280 E CA -0.539 55.809 56.400 -0.088 0.000 1.773 280 E CB -0.329 29.326 29.700 -0.075 0.000 1.818 280 E HN 0.249 nan 8.360 nan 0.000 0.865 281 E N 1.719 121.800 120.200 -0.199 0.000 2.219 281 E HA -0.167 4.183 4.350 0.000 0.000 0.198 281 E C 0.182 176.399 176.600 -0.639 0.000 0.998 281 E CA 1.261 57.429 56.400 -0.386 0.000 0.818 281 E CB -0.156 29.375 29.700 -0.281 0.000 0.741 281 E HN 0.178 nan 8.360 nan 0.000 0.477 282 K N -0.843 119.349 120.400 -0.347 0.000 3.426 282 K HA -0.224 4.096 4.320 0.000 0.000 0.315 282 K C -0.669 175.815 176.600 -0.193 0.000 1.293 282 K CA 0.882 57.026 56.287 -0.238 0.000 0.955 282 K CB -1.821 30.564 32.500 -0.191 0.000 1.238 282 K HN 0.455 nan 8.250 nan 0.000 0.441 283 H N 0.732 119.784 119.070 -0.029 0.000 2.505 283 H HA 0.279 4.835 4.556 0.000 0.000 0.351 283 H C -1.812 173.500 175.328 -0.026 0.000 1.151 283 H CA -1.921 54.112 56.048 -0.024 0.000 1.339 283 H CB 0.649 30.395 29.762 -0.027 0.000 1.483 283 H HN 0.016 nan 8.280 nan 0.000 0.558 284 P HA 0.076 nan 4.420 nan 0.000 0.276 284 P C -0.643 176.671 177.300 0.022 0.000 1.261 284 P CA -0.605 62.528 63.100 0.055 0.000 0.800 284 P CB 0.946 32.680 31.700 0.056 0.000 1.066 285 E N -0.073 120.117 120.200 -0.018 0.000 2.413 285 E HA 0.169 4.519 4.350 0.000 0.000 0.263 285 E C -0.180 176.295 176.600 -0.208 0.000 1.015 285 E CA 0.473 56.771 56.400 -0.170 0.000 0.916 285 E CB -0.152 29.385 29.700 -0.272 0.000 0.947 285 E HN 0.297 nan 8.360 nan 0.000 0.440 286 I N 3.380 123.764 120.570 -0.309 0.000 2.378 286 I HA 0.318 4.488 4.170 0.000 0.000 0.291 286 I C -0.745 175.184 176.117 -0.314 0.000 0.992 286 I CA -0.570 60.631 61.300 -0.165 0.000 1.154 286 I CB 0.679 38.650 38.000 -0.048 0.000 1.315 286 I HN 0.338 nan 8.210 nan 0.000 0.448 287 F N 5.412 125.429 119.950 0.113 0.000 2.507 287 F HA 0.489 5.016 4.527 0.000 0.000 0.328 287 F C -0.259 175.652 175.800 0.184 0.000 1.136 287 F CA -0.890 57.211 58.000 0.169 0.000 0.930 287 F CB 1.920 41.022 39.000 0.169 0.000 1.166 287 F HN -0.003 nan 8.300 nan 0.000 0.436 288 V N 3.056 123.161 119.914 0.318 0.000 2.384 288 V HA 0.317 4.437 4.120 0.000 0.000 0.287 288 V C -0.394 175.740 176.094 0.066 0.000 1.020 288 V CA -0.902 61.466 62.300 0.114 0.000 0.850 288 V CB 1.526 33.415 31.823 0.110 0.000 0.987 288 V HN 0.625 nan 8.190 nan 0.000 0.436 289 N N 3.183 121.773 118.700 -0.182 0.000 2.408 289 N HA 0.335 5.075 4.740 0.000 0.000 0.257 289 N C -0.067 175.265 175.510 -0.297 0.000 1.064 289 N CA -0.206 52.737 53.050 -0.178 0.000 0.952 289 N CB 0.782 38.974 38.487 -0.491 0.000 1.093 289 N HN 0.510 nan 8.380 nan 0.000 0.490 290 F N 3.668 123.622 119.950 0.006 0.000 2.695 290 F HA 0.211 4.738 4.527 0.001 0.000 0.303 290 F C 1.601 177.411 175.800 0.017 0.000 1.091 290 F CA -0.183 57.827 58.000 0.017 0.000 1.300 290 F CB 0.042 39.059 39.000 0.028 0.000 1.071 290 F HN 0.308 nan 8.300 nan 0.000 0.578 291 M N -0.222 119.448 119.600 0.116 0.000 7.319 291 M HA -0.387 4.093 4.480 0.000 0.000 0.321 291 M C 0.734 177.098 176.300 0.106 0.000 0.480 291 M CA 1.896 57.246 55.300 0.083 0.000 1.311 291 M CB -1.396 31.229 32.600 0.041 0.000 0.421 291 M HN 0.312 nan 8.290 nan 0.000 0.811 292 E N 4.146 124.417 120.200 0.118 0.000 2.261 292 E HA 0.277 4.627 4.350 0.000 0.000 0.239 292 E C -1.870 174.855 176.600 0.208 0.000 0.991 292 E CA -1.548 54.941 56.400 0.149 0.000 0.847 292 E CB 0.744 30.493 29.700 0.082 0.000 1.223 292 E HN 0.292 nan 8.360 nan 0.000 0.446 293 P HA -0.066 nan 4.420 nan 0.000 0.221 293 P C 0.057 177.497 177.300 0.234 0.000 1.150 293 P CA 0.224 63.465 63.100 0.235 0.000 0.800 293 P CB 0.145 31.973 31.700 0.214 0.000 0.787 294 C N 0.769 120.226 119.300 0.263 0.000 2.225 294 C HA 0.315 4.775 4.460 0.000 0.000 0.323 294 C C 0.234 175.324 174.990 0.168 0.000 1.164 294 C CA -0.989 58.133 59.018 0.173 0.000 1.565 294 C CB -2.142 25.624 27.740 0.043 0.000 2.124 294 C HN 0.199 nan 8.230 nan 0.000 0.461 295 Y N 2.173 122.529 120.300 0.094 0.000 2.802 295 Y HA 0.288 4.838 4.550 -0.000 0.000 0.333 295 Y C 1.133 177.081 175.900 0.080 0.000 1.244 295 Y CA 0.856 59.010 58.100 0.088 0.000 1.558 295 Y CB 0.519 39.022 38.460 0.072 0.000 1.233 295 Y HN 0.795 nan 8.280 nan 0.000 0.547 296 G N 4.446 112.945 108.800 -0.501 0.000 2.639 296 G HA2 0.256 4.216 3.960 0.000 0.000 0.312 296 G HA3 0.256 4.216 3.960 0.000 0.000 0.312 296 G C 0.638 175.405 174.900 -0.223 0.000 0.911 296 G CA 0.067 45.025 45.100 -0.237 0.000 1.410 296 G HN 0.813 nan 8.290 nan 0.000 0.469 297 S N 1.136 116.861 115.700 0.042 0.000 2.414 297 S HA -0.061 4.409 4.470 0.000 0.000 0.227 297 S C 1.370 176.024 174.600 0.089 0.000 1.022 297 S CA 0.031 58.326 58.200 0.159 0.000 0.958 297 S CB -0.132 63.208 63.200 0.233 0.000 0.797 297 S HN 0.535 nan 8.310 nan 0.000 0.493 298 C N 3.833 123.171 119.300 0.064 0.000 2.527 298 C HA 0.634 5.094 4.460 0.000 0.000 0.396 298 C C 1.731 176.738 174.990 0.028 0.000 1.289 298 C CA 0.282 59.326 59.018 0.043 0.000 2.047 298 C CB 0.410 28.169 27.740 0.031 0.000 2.568 298 C HN 0.675 nan 8.230 nan 0.000 0.573 299 T N 0.470 115.032 114.554 0.013 0.000 3.145 299 T HA 0.257 4.607 4.350 0.000 0.000 0.281 299 T C 0.793 175.470 174.700 -0.038 0.000 1.003 299 T CA 0.056 62.154 62.100 -0.002 0.000 0.901 299 T CB -0.113 68.769 68.868 0.024 0.000 1.112 299 T HN 0.821 nan 8.240 nan 0.000 0.535 300 E N 0.950 121.125 120.200 -0.040 0.000 2.340 300 E HA 0.192 4.542 4.350 0.000 0.000 0.198 300 E C 0.580 177.139 176.600 -0.068 0.000 0.961 300 E CA 0.012 56.387 56.400 -0.042 0.000 0.905 300 E CB 0.552 30.241 29.700 -0.017 0.000 0.884 300 E HN 0.438 nan 8.360 nan 0.000 0.491 301 R N 1.459 121.904 120.500 -0.092 0.000 2.457 301 R HA 0.222 4.562 4.340 0.000 0.000 0.284 301 R C -0.009 176.177 176.300 -0.191 0.000 1.024 301 R CA -0.648 55.395 56.100 -0.096 0.000 1.025 301 R CB 0.811 31.087 30.300 -0.039 0.000 1.063 301 R HN -0.027 nan 8.270 nan 0.000 0.493 302 Q N 2.487 122.214 119.800 -0.121 0.000 2.330 302 Q HA 0.009 4.349 4.340 0.000 0.000 0.279 302 Q C -0.011 175.925 176.000 -0.107 0.000 1.024 302 Q CA 0.573 56.301 55.803 -0.126 0.000 0.900 302 Q CB 0.399 29.101 28.738 -0.059 0.000 1.221 302 Q HN 0.395 nan 8.270 nan 0.000 0.396 303 H N 1.650 120.743 119.070 0.038 0.000 2.790 303 H HA 0.146 4.702 4.556 0.000 0.000 0.358 303 H C -0.216 175.173 175.328 0.101 0.000 1.103 303 H CA 0.544 56.635 56.048 0.073 0.000 1.426 303 H CB 0.592 30.404 29.762 0.083 0.000 1.424 303 H HN 0.582 nan 8.280 nan 0.000 0.599 304 H N 1.686 120.832 119.070 0.127 0.000 3.087 304 H HA 0.193 4.749 4.556 0.000 0.000 0.348 304 H C -1.586 173.710 175.328 -0.053 0.000 1.092 304 H CA -0.561 55.453 56.048 -0.056 0.000 1.285 304 H CB 1.093 30.701 29.762 -0.256 0.000 1.875 304 H HN 0.463 nan 8.280 nan 0.000 0.512 305 Y N 3.737 124.032 120.300 -0.008 0.000 2.335 305 Y HA 0.229 4.779 4.550 0.000 0.000 0.338 305 Y C -1.017 174.712 175.900 -0.285 0.000 0.977 305 Y CA -0.492 57.538 58.100 -0.117 0.000 1.114 305 Y CB 1.021 39.474 38.460 -0.012 0.000 1.182 305 Y HN 0.526 nan 8.280 nan 0.000 0.463 306 Y N 5.103 125.303 120.300 -0.166 0.000 2.425 306 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 306 Y C -0.487 175.444 175.900 0.051 0.000 0.976 306 Y CA -0.422 57.602 58.100 -0.127 0.000 1.190 306 Y CB 0.458 38.792 38.460 -0.210 0.000 1.136 306 Y HN 0.313 nan 8.280 nan 0.000 0.517 307 L N 3.159 124.517 121.223 0.224 0.000 2.346 307 L HA 0.678 5.018 4.340 0.000 0.000 0.276 307 L C -0.426 176.565 176.870 0.202 0.000 1.006 307 L CA -0.576 54.383 54.840 0.199 0.000 0.817 307 L CB 1.945 44.099 42.059 0.157 0.000 1.272 307 L HN 0.467 nan 8.230 nan 0.000 0.421 308 S N 1.115 116.934 115.700 0.198 0.000 2.547 308 S HA 0.473 4.943 4.470 0.000 0.000 0.281 308 S C -1.486 173.266 174.600 0.253 0.000 1.118 308 S CA -0.539 57.790 58.200 0.215 0.000 0.947 308 S CB 1.743 65.060 63.200 0.195 0.000 1.053 308 S HN 0.412 nan 8.310 nan 0.000 0.482 309 Y N 3.328 123.697 120.300 0.116 0.000 2.331 309 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 309 Y C -0.881 175.079 175.900 0.100 0.000 0.992 309 Y CA -1.234 56.932 58.100 0.111 0.000 1.121 309 Y CB 0.490 39.011 38.460 0.102 0.000 1.184 309 Y HN 0.607 nan 8.280 nan 0.000 0.469 310 I N 7.095 127.462 120.570 -0.339 0.000 2.361 310 I HA 0.154 4.324 4.170 0.000 0.000 0.282 310 I C 1.117 176.785 176.117 -0.748 0.000 1.075 310 I CA -0.166 60.892 61.300 -0.404 0.000 1.205 310 I CB 1.163 39.060 38.000 -0.172 0.000 1.406 310 I HN 0.779 nan 8.210 nan 0.000 0.481 311 E N 3.762 123.385 120.200 -0.961 0.000 2.097 311 E HA -0.257 4.094 4.350 0.000 0.000 0.196 311 E C 1.227 177.661 176.600 -0.277 0.000 1.000 311 E CA 1.837 57.788 56.400 -0.749 0.000 0.804 311 E CB 0.360 29.877 29.700 -0.304 0.000 0.740 311 E HN 0.625 nan 8.360 nan 0.000 0.454 312 E N -1.007 119.047 120.200 -0.242 0.000 2.338 312 E HA -0.146 4.205 4.350 0.000 0.000 0.197 312 E C 0.771 177.493 176.600 0.204 0.000 1.007 312 E CA 0.778 57.135 56.400 -0.071 0.000 0.849 312 E CB -0.033 29.573 29.700 -0.157 0.000 0.774 312 E HN 0.466 nan 8.360 nan 0.000 0.506 313 W N 0.093 121.362 121.300 -0.052 0.000 3.008 313 W HA 0.250 4.910 4.660 0.000 0.000 0.355 313 W C -0.097 176.404 176.519 -0.030 0.000 1.095 313 W CA -0.676 56.675 57.345 0.010 0.000 1.738 313 W CB 0.047 29.544 29.460 0.061 0.000 1.091 313 W HN -0.053 nan 8.180 nan 0.000 0.574 314 D N 1.544 122.019 120.400 0.125 0.000 2.740 314 D HA -0.185 4.455 4.640 0.000 0.000 0.231 314 D C -0.675 175.706 176.300 0.135 0.000 1.194 314 D CA 1.244 55.319 54.000 0.125 0.000 0.673 314 D CB -1.055 39.779 40.800 0.058 0.000 0.995 314 D HN 0.174 nan 8.370 nan 0.000 0.411 315 L N -3.067 118.277 121.223 0.201 0.000 2.479 315 L HA 0.838 5.178 4.340 0.000 0.000 0.255 315 L C -0.935 176.124 176.870 0.315 0.000 1.026 315 L CA -1.116 53.837 54.840 0.189 0.000 0.842 315 L CB 1.783 43.743 42.059 -0.163 0.000 1.444 315 L HN -0.232 nan 8.230 nan 0.000 0.409 316 V N 1.999 122.054 119.914 0.235 0.000 2.495 316 V HA 0.533 4.653 4.120 0.000 0.000 0.298 316 V C -0.164 175.981 176.094 0.084 0.000 1.031 316 V CA -0.420 61.989 62.300 0.182 0.000 0.871 316 V CB 1.643 33.502 31.823 0.061 0.000 0.988 316 V HN 0.664 nan 8.190 nan 0.000 0.432 317 L N 4.352 125.657 121.223 0.136 0.000 2.289 317 L HA 0.825 5.165 4.340 0.000 0.000 0.285 317 L C 0.258 177.215 176.870 0.146 0.000 1.049 317 L CA -0.233 54.696 54.840 0.149 0.000 0.804 317 L CB 1.558 43.737 42.059 0.200 0.000 1.195 317 L HN 0.755 nan 8.230 nan 0.000 0.428 318 A N 2.970 125.875 122.820 0.142 0.000 2.371 318 A HA 0.917 5.237 4.320 0.000 0.000 0.311 318 A C -0.854 176.792 177.584 0.104 0.000 1.068 318 A CA -0.395 51.751 52.037 0.182 0.000 0.744 318 A CB 1.738 20.896 19.000 0.263 0.000 1.239 318 A HN 0.751 nan 8.150 nan 0.000 0.435 319 A N 0.862 123.716 122.820 0.058 0.000 2.454 319 A HA 0.919 5.239 4.320 0.000 0.000 0.302 319 A C -0.321 177.126 177.584 -0.227 0.000 1.079 319 A CA -0.149 51.850 52.037 -0.063 0.000 0.731 319 A CB 1.640 20.600 19.000 -0.067 0.000 1.299 319 A HN 1.901 nan 8.150 nan 0.000 0.413 320 S N -0.047 115.467 115.700 -0.310 0.000 2.541 320 S HA 0.561 5.031 4.470 0.000 0.000 0.280 320 S C 0.833 175.379 174.600 -0.090 0.000 1.112 320 S CA 0.210 58.118 58.200 -0.486 0.000 0.925 320 S CB 1.601 64.294 63.200 -0.845 0.000 1.067 320 S HN 1.948 nan 8.310 nan 0.000 0.479 321 A N 3.340 126.183 122.820 0.038 0.000 2.076 321 A HA 0.200 4.520 4.320 0.000 0.000 0.220 321 A C 1.807 179.438 177.584 0.077 0.000 1.160 321 A CA 1.713 53.835 52.037 0.142 0.000 0.653 321 A CB -0.749 18.365 19.000 0.190 0.000 0.801 321 A HN 1.313 nan 8.150 nan 0.000 0.455 322 A N -1.496 121.366 122.820 0.071 0.000 2.308 322 A HA 0.505 4.825 4.320 0.000 0.000 0.217 322 A C 0.916 178.525 177.584 0.042 0.000 1.216 322 A CA 0.685 52.765 52.037 0.073 0.000 0.864 322 A CB -0.129 18.981 19.000 0.184 0.000 0.902 322 A HN 0.401 nan 8.150 nan 0.000 0.499 323 S N -1.159 114.547 115.700 0.010 0.000 2.542 323 S HA 0.422 4.893 4.470 0.000 0.000 0.293 323 S C 1.085 175.694 174.600 0.014 0.000 1.089 323 S CA 0.303 58.516 58.200 0.022 0.000 0.961 323 S CB 1.437 64.634 63.200 -0.005 0.000 1.062 323 S HN 0.489 nan 8.310 nan 0.000 0.483 324 T N 0.132 114.710 114.554 0.039 0.000 3.100 324 T HA 0.179 4.529 4.350 0.000 0.000 0.253 324 T C 0.470 175.157 174.700 -0.023 0.000 1.118 324 T CA 0.186 62.296 62.100 0.016 0.000 1.058 324 T CB -0.441 68.449 68.868 0.038 0.000 0.953 324 T HN 0.755 nan 8.240 nan 0.000 0.515 325 E N 0.584 120.773 120.200 -0.019 0.000 2.235 325 E HA 0.602 4.952 4.350 0.000 0.000 0.265 325 E C -1.428 175.111 176.600 -0.101 0.000 0.940 325 E CA -1.179 55.182 56.400 -0.065 0.000 0.819 325 E CB 2.165 31.868 29.700 0.004 0.000 1.206 325 E HN 0.004 nan 8.360 nan 0.000 0.409 326 V N 1.900 121.698 119.914 -0.192 0.000 2.483 326 V HA 0.443 4.563 4.120 0.000 0.000 0.295 326 V C -0.131 175.961 176.094 -0.005 0.000 1.035 326 V CA -0.407 61.788 62.300 -0.175 0.000 0.896 326 V CB 1.253 32.808 31.823 -0.446 0.000 0.986 326 V HN 0.858 nan 8.190 nan 0.000 0.447 327 S N 4.765 120.523 115.700 0.096 0.000 2.634 327 S HA 0.849 5.319 4.470 0.000 0.000 0.296 327 S C -0.976 173.710 174.600 0.144 0.000 1.104 327 S CA -0.829 57.469 58.200 0.164 0.000 0.920 327 S CB 2.115 65.409 63.200 0.157 0.000 1.111 327 S HN 0.459 nan 8.310 nan 0.000 0.493 328 I N 1.066 121.688 120.570 0.086 0.000 2.545 328 I HA 0.414 4.584 4.170 0.000 0.000 0.292 328 I C -1.221 174.762 176.117 -0.224 0.000 1.040 328 I CA -0.803 60.438 61.300 -0.099 0.000 1.068 328 I CB 1.898 39.735 38.000 -0.272 0.000 1.251 328 I HN 0.480 nan 8.210 nan 0.000 0.424 329 L N 5.637 126.706 121.223 -0.257 0.000 2.325 329 L HA 0.781 5.121 4.340 0.000 0.000 0.281 329 L C -0.229 176.538 176.870 -0.172 0.000 1.004 329 L CA -0.524 54.148 54.840 -0.279 0.000 0.823 329 L CB 1.799 43.644 42.059 -0.357 0.000 1.236 329 L HN 0.658 nan 8.230 nan 0.000 0.415 330 A N 3.526 126.147 122.820 -0.332 0.000 2.365 330 A HA 0.717 5.037 4.320 0.000 0.000 0.318 330 A C -0.605 176.778 177.584 -0.334 0.000 1.091 330 A CA -0.711 51.081 52.037 -0.408 0.000 0.763 330 A CB 1.554 19.913 19.000 -1.069 0.000 1.248 330 A HN 0.777 nan 8.150 nan 0.000 0.442 331 R N 1.294 121.320 120.500 -0.790 0.000 2.438 331 R HA 0.315 4.655 4.340 0.000 0.000 0.287 331 R C 0.106 176.148 176.300 -0.429 0.000 1.077 331 R CA 0.085 55.502 56.100 -1.138 0.000 1.034 331 R CB 0.399 29.892 30.300 -1.344 0.000 0.993 331 R HN 0.856 nan 8.270 nan 0.000 0.459 332 Q N 0.796 120.416 119.800 -0.300 0.000 2.316 332 Q HA 0.080 4.420 4.340 0.000 0.000 0.215 332 Q C 1.259 177.209 176.000 -0.084 0.000 1.020 332 Q CA 0.156 55.904 55.803 -0.091 0.000 0.970 332 Q CB 1.078 29.805 28.738 -0.018 0.000 1.187 332 Q HN 0.893 nan 8.270 nan 0.000 0.546 333 S N 0.086 115.773 115.700 -0.022 0.000 2.419 333 S HA -0.189 4.281 4.470 0.000 0.000 0.235 333 S C 1.064 175.650 174.600 -0.022 0.000 1.019 333 S CA 1.657 59.848 58.200 -0.015 0.000 0.982 333 S CB -0.365 62.837 63.200 0.004 0.000 0.789 333 S HN 0.787 nan 8.310 nan 0.000 0.490 334 D N 0.779 121.164 120.400 -0.025 0.000 2.363 334 D HA -0.069 4.572 4.640 0.000 0.000 0.226 334 D C 0.654 176.938 176.300 -0.028 0.000 1.020 334 D CA 0.357 54.347 54.000 -0.017 0.000 0.892 334 D CB -1.050 39.746 40.800 -0.005 0.000 0.900 334 D HN 0.605 nan 8.370 nan 0.000 0.531 335 Q N -1.059 118.702 119.800 -0.065 0.000 2.480 335 Q HA -0.217 4.123 4.340 0.000 0.000 0.265 335 Q C 0.568 176.533 176.000 -0.059 0.000 1.072 335 Q CA 0.893 56.647 55.803 -0.082 0.000 1.018 335 Q CB -1.615 27.107 28.738 -0.026 0.000 1.433 335 Q HN 0.541 nan 8.270 nan 0.000 0.513 336 I N -2.009 118.525 120.570 -0.061 0.000 3.990 336 I HA 0.077 4.247 4.170 0.000 0.000 0.275 336 I C 0.750 176.909 176.117 0.069 0.000 1.157 336 I CA -0.260 61.055 61.300 0.026 0.000 1.338 336 I CB 0.264 38.286 38.000 0.038 0.000 1.588 336 I HN 0.077 nan 8.210 nan 0.000 0.441 337 N N 0.414 119.130 118.700 0.026 0.000 2.495 337 N HA 0.230 4.970 4.740 0.000 0.000 0.280 337 N C -1.514 174.011 175.510 0.026 0.000 1.168 337 N CA -0.058 53.080 53.050 0.147 0.000 0.978 337 N CB 1.361 39.926 38.487 0.131 0.000 1.191 337 N HN -0.019 nan 8.380 nan 0.000 0.497 338 W N 0.149 121.558 121.300 0.182 0.000 2.736 338 W HA 0.386 5.046 4.660 -0.000 0.000 0.355 338 W C 0.084 176.764 176.519 0.267 0.000 1.102 338 W CA -0.579 56.844 57.345 0.130 0.000 1.164 338 W CB 0.925 30.377 29.460 -0.013 0.000 1.422 338 W HN 0.419 nan 8.180 nan 0.000 0.572 339 E N -0.325 120.078 120.200 0.339 0.000 2.366 339 E HA 0.513 4.863 4.350 0.000 0.000 0.278 339 E C -1.379 175.336 176.600 0.192 0.000 0.923 339 E CA -1.041 55.591 56.400 0.387 0.000 0.761 339 E CB 1.879 31.773 29.700 0.324 0.000 1.231 339 E HN 0.111 nan 8.360 nan 0.000 0.443 340 S N 2.127 118.029 115.700 0.337 0.000 2.513 340 S HA 0.306 4.776 4.470 0.000 0.000 0.276 340 S C -0.974 173.831 174.600 0.341 0.000 1.254 340 S CA -0.656 57.675 58.200 0.220 0.000 1.053 340 S CB 0.116 63.518 63.200 0.336 0.000 0.958 340 S HN 0.442 nan 8.310 nan 0.000 0.491 341 W N 5.221 126.565 121.300 0.073 0.000 2.351 341 W HA 0.449 5.109 4.660 -0.000 0.000 0.311 341 W C -0.532 176.031 176.519 0.073 0.000 1.168 341 W CA -1.400 55.974 57.345 0.047 0.000 1.200 341 W CB 0.348 29.791 29.460 -0.028 0.000 1.221 341 W HN 0.490 nan 8.180 nan 0.000 0.519 342 L N 5.680 127.066 121.223 0.272 0.000 2.280 342 L HA 0.417 4.757 4.340 0.000 0.000 0.287 342 L C 0.108 177.063 176.870 0.141 0.000 1.023 342 L CA -0.695 54.257 54.840 0.187 0.000 0.819 342 L CB 0.429 42.572 42.059 0.139 0.000 1.212 342 L HN 0.126 nan 8.230 nan 0.000 0.420 343 L N 2.361 123.685 121.223 0.168 0.000 2.399 343 L HA 0.387 4.727 4.340 0.000 0.000 0.265 343 L C 0.535 177.468 176.870 0.106 0.000 1.089 343 L CA -0.816 54.112 54.840 0.146 0.000 0.802 343 L CB 1.029 43.233 42.059 0.241 0.000 1.180 343 L HN 0.552 nan 8.230 nan 0.000 0.454 344 E N 0.703 120.949 120.200 0.077 0.000 2.398 344 E HA -0.052 4.298 4.350 0.000 0.000 0.263 344 E C 0.019 176.666 176.600 0.078 0.000 1.046 344 E CA -0.412 56.023 56.400 0.058 0.000 0.908 344 E CB 0.832 30.551 29.700 0.032 0.000 0.963 344 E HN 0.506 nan 8.360 nan 0.000 0.431 345 D N 1.335 121.773 120.400 0.064 0.000 2.149 345 D HA -0.179 4.461 4.640 0.000 0.000 0.194 345 D C 1.798 178.145 176.300 0.079 0.000 1.001 345 D CA 1.951 55.992 54.000 0.067 0.000 0.849 345 D CB -0.114 40.715 40.800 0.048 0.000 0.939 345 D HN 0.421 nan 8.370 nan 0.000 0.449 346 S N -0.837 114.906 115.700 0.071 0.000 2.603 346 S HA 0.066 4.536 4.470 0.000 0.000 0.220 346 S C 1.473 176.137 174.600 0.107 0.000 0.967 346 S CA 0.028 58.275 58.200 0.078 0.000 0.920 346 S CB 0.390 63.623 63.200 0.055 0.000 0.773 346 S HN -0.074 nan 8.310 nan 0.000 0.529 347 S N 0.900 116.674 115.700 0.124 0.000 2.602 347 S HA 0.346 4.816 4.470 0.000 0.000 0.240 347 S C 0.300 175.073 174.600 0.288 0.000 0.992 347 S CA -0.674 57.625 58.200 0.165 0.000 0.971 347 S CB 0.346 63.607 63.200 0.101 0.000 0.855 347 S HN 0.456 nan 8.310 nan 0.000 0.481 348 R N 1.333 121.979 120.500 0.243 0.000 2.549 348 R HA 0.698 5.038 4.340 0.000 0.000 0.267 348 R C -0.326 176.007 176.300 0.055 0.000 1.045 348 R CA -0.372 55.873 56.100 0.241 0.000 1.115 348 R CB 0.681 31.059 30.300 0.130 0.000 1.121 348 R HN 0.180 nan 8.270 nan 0.000 0.543 349 A N 1.961 124.566 122.820 -0.358 0.000 2.277 349 A HA 0.327 4.647 4.320 0.000 0.000 0.318 349 A C -0.809 176.381 177.584 -0.657 0.000 1.339 349 A CA -0.523 50.833 52.037 -1.135 0.000 0.875 349 A CB 0.451 18.102 19.000 -2.250 0.000 1.158 349 A HN 0.710 nan 8.150 nan 0.000 0.514 350 E N 2.040 122.070 120.200 -0.284 0.000 2.272 350 E HA 0.440 4.790 4.350 0.000 0.000 0.269 350 E C -1.013 175.631 176.600 0.073 0.000 0.877 350 E CA -0.709 55.641 56.400 -0.084 0.000 0.755 350 E CB 2.195 31.890 29.700 -0.007 0.000 1.192 350 E HN 0.654 nan 8.360 nan 0.000 0.422 351 L N 3.997 125.246 121.223 0.043 0.000 2.439 351 L HA 0.285 4.625 4.340 0.000 0.000 0.269 351 L C -1.760 175.148 176.870 0.063 0.000 1.179 351 L CA -1.460 53.427 54.840 0.077 0.000 0.828 351 L CB 0.046 42.126 42.059 0.035 0.000 1.106 351 L HN 0.317 nan 8.230 nan 0.000 0.467 352 P HA 0.173 nan 4.420 nan 0.000 0.276 352 P C -0.787 176.530 177.300 0.029 0.000 1.252 352 P CA -0.413 62.709 63.100 0.037 0.000 0.802 352 P CB 1.285 32.998 31.700 0.021 0.000 1.035 353 V N 0.925 120.854 119.914 0.025 0.000 2.686 353 V HA 0.235 4.355 4.120 0.000 0.000 0.295 353 V C 1.255 177.359 176.094 0.018 0.000 1.057 353 V CA -0.183 62.131 62.300 0.023 0.000 1.012 353 V CB 0.928 32.764 31.823 0.023 0.000 1.006 353 V HN 0.803 nan 8.190 nan 0.000 0.477 354 T N -0.331 114.234 114.554 0.019 0.000 2.882 354 T HA 0.144 4.494 4.350 0.000 0.000 0.287 354 T C 0.793 175.502 174.700 0.014 0.000 1.014 354 T CA -0.038 62.071 62.100 0.016 0.000 1.049 354 T CB 0.788 69.668 68.868 0.019 0.000 1.001 354 T HN 0.830 nan 8.240 nan 0.000 0.525 355 D N -0.264 120.142 120.400 0.011 0.000 2.403 355 D HA -0.093 4.547 4.640 0.000 0.000 0.227 355 D C 1.078 177.385 176.300 0.011 0.000 0.995 355 D CA 0.793 54.798 54.000 0.009 0.000 0.928 355 D CB -0.168 40.636 40.800 0.007 0.000 0.887 355 D HN 0.676 nan 8.370 nan 0.000 0.529 356 K N -0.408 120.000 120.400 0.013 0.000 2.399 356 K HA 0.161 4.481 4.320 0.000 0.000 0.204 356 K C -0.083 176.526 176.600 0.015 0.000 1.023 356 K CA 0.119 56.415 56.287 0.014 0.000 1.127 356 K CB 0.401 32.910 32.500 0.015 0.000 0.856 356 K HN -0.015 nan 8.250 nan 0.000 0.514 357 S N 0.677 116.386 115.700 0.016 0.000 3.171 357 S HA -0.131 4.339 4.470 0.000 0.000 0.279 357 S C -0.543 174.069 174.600 0.020 0.000 1.294 357 S CA 1.189 59.399 58.200 0.017 0.000 1.077 357 S CB -1.081 62.128 63.200 0.016 0.000 1.298 357 S HN 0.452 nan 8.310 nan 0.000 0.666 358 D N 2.007 122.420 120.400 0.021 0.000 2.181 358 D HA 0.544 5.184 4.640 0.000 0.000 0.248 358 D C -0.173 176.144 176.300 0.027 0.000 1.020 358 D CA -0.516 53.499 54.000 0.025 0.000 0.891 358 D CB 0.521 41.335 40.800 0.023 0.000 1.187 358 D HN -0.012 nan 8.370 nan 0.000 0.443 359 D N -0.008 120.412 120.400 0.032 0.000 2.372 359 D HA 0.204 4.844 4.640 0.000 0.000 0.243 359 D C 0.154 176.473 176.300 0.032 0.000 1.121 359 D CA 0.043 54.064 54.000 0.035 0.000 0.898 359 D CB 0.774 41.600 40.800 0.043 0.000 1.202 359 D HN 0.280 nan 8.370 nan 0.000 0.428 360 S N 0.960 116.678 115.700 0.030 0.000 2.608 360 S HA 0.770 5.240 4.470 0.000 0.000 0.291 360 S C -0.245 174.371 174.600 0.026 0.000 1.146 360 S CA -0.851 57.366 58.200 0.028 0.000 1.043 360 S CB 1.221 64.436 63.200 0.026 0.000 1.037 360 S HN 0.351 nan 8.310 nan 0.000 0.520 361 L N 1.222 122.460 121.223 0.025 0.000 2.327 361 L HA 0.659 4.999 4.340 0.000 0.000 0.258 361 L C -2.558 174.317 176.870 0.008 0.000 1.024 361 L CA -2.890 51.962 54.840 0.021 0.000 0.825 361 L CB 2.495 44.576 42.059 0.036 0.000 1.386 361 L HN 0.473 nan 8.230 nan 0.000 0.417 362 P HA 0.203 nan 4.420 nan 0.000 0.276 362 P C -0.482 176.806 177.300 -0.019 0.000 1.230 362 P CA -0.141 62.902 63.100 -0.095 0.000 0.776 362 P CB 1.211 32.758 31.700 -0.256 0.000 0.888 363 M N 0.899 120.464 119.600 -0.058 0.000 2.279 363 M HA 0.306 4.786 4.480 0.000 0.000 0.299 363 M C 0.708 177.020 176.300 0.021 0.000 0.970 363 M CA 0.377 55.724 55.300 0.078 0.000 1.065 363 M CB 1.195 33.841 32.600 0.076 0.000 1.669 363 M HN 0.501 nan 8.290 nan 0.000 0.582 364 G N 0.330 108.985 108.800 -0.241 0.000 2.702 364 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 364 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 364 G C -1.880 172.796 174.900 -0.373 0.000 1.463 364 G CA -0.425 44.539 45.100 -0.227 0.000 0.890 364 G HN -0.107 nan 8.290 nan 0.000 0.534 365 V N 1.087 120.812 119.914 -0.315 0.000 2.711 365 V HA 0.797 4.917 4.120 0.000 0.000 0.304 365 V C -0.054 176.022 176.094 -0.030 0.000 1.097 365 V CA -0.553 61.616 62.300 -0.219 0.000 0.906 365 V CB 1.478 33.104 31.823 -0.328 0.000 1.015 365 V HN 1.528 nan 8.190 nan 0.000 0.427 366 V N 2.613 122.527 119.914 -0.000 0.000 3.206 366 V HA 0.900 5.020 4.120 0.000 0.000 0.305 366 V C -1.280 174.826 176.094 0.020 0.000 1.257 366 V CA -0.853 61.475 62.300 0.048 0.000 1.057 366 V CB 2.310 34.173 31.823 0.068 0.000 1.075 366 V HN 0.492 nan 8.190 nan 0.000 0.443 367 V N 1.621 121.539 119.914 0.007 0.000 2.540 367 V HA 0.558 4.678 4.120 0.000 0.000 0.302 367 V C -1.017 174.940 176.094 -0.228 0.000 1.035 367 V CA -0.101 62.115 62.300 -0.139 0.000 0.873 367 V CB 1.587 33.268 31.823 -0.237 0.000 0.992 367 V HN 1.149 nan 8.190 nan 0.000 0.428 368 D N 2.425 122.670 120.400 -0.259 0.000 2.232 368 D HA 0.367 5.007 4.640 0.000 0.000 0.242 368 D C -0.267 175.839 176.300 -0.323 0.000 1.093 368 D CA -0.030 53.865 54.000 -0.176 0.000 0.845 368 D CB 1.170 41.923 40.800 -0.079 0.000 1.124 368 D HN 0.495 nan 8.370 nan 0.000 0.467 369 Y N 1.088 121.393 120.300 0.008 0.000 2.481 369 Y HA 0.104 4.654 4.550 0.000 0.000 0.247 369 Y C 2.053 177.956 175.900 0.005 0.000 1.151 369 Y CA 0.125 58.221 58.100 -0.006 0.000 1.238 369 Y CB 0.802 39.234 38.460 -0.046 0.000 1.179 369 Y HN 0.513 nan 8.280 nan 0.000 0.524 370 T N -3.290 111.330 114.554 0.111 0.000 3.060 370 T HA -0.010 4.340 4.350 0.000 0.000 0.249 370 T C 0.556 175.294 174.700 0.063 0.000 1.079 370 T CA -0.367 61.780 62.100 0.079 0.000 1.013 370 T CB -0.387 68.516 68.868 0.059 0.000 0.975 370 T HN 0.253 nan 8.240 nan 0.000 0.518 371 N N 1.751 120.490 118.700 0.064 0.000 2.359 371 N HA -0.073 4.667 4.740 0.000 0.000 0.261 371 N C 0.214 175.768 175.510 0.072 0.000 1.267 371 N CA 0.110 53.206 53.050 0.075 0.000 0.864 371 N CB 0.472 39.031 38.487 0.119 0.000 1.063 371 N HN 0.293 nan 8.380 nan 0.000 0.474 372 Q N 2.346 122.179 119.800 0.056 0.000 2.159 372 Q HA 0.171 4.511 4.340 0.000 0.000 0.217 372 Q C -0.481 175.536 176.000 0.029 0.000 0.818 372 Q CA -0.103 55.724 55.803 0.040 0.000 1.008 372 Q CB 0.925 29.681 28.738 0.031 0.000 1.148 372 Q HN 0.414 nan 8.270 nan 0.000 0.491 373 V N 3.118 123.057 119.914 0.041 0.000 2.432 373 V HA 0.103 4.223 4.120 0.000 0.000 0.275 373 V C 0.649 176.723 176.094 -0.032 0.000 1.043 373 V CA -0.629 61.685 62.300 0.023 0.000 0.925 373 V CB 0.960 32.819 31.823 0.061 0.000 0.985 373 V HN 0.272 nan 8.190 nan 0.000 0.466 374 E N 5.491 125.660 120.200 -0.052 0.000 2.408 374 E HA 0.384 4.734 4.350 0.000 0.000 0.259 374 E C -0.770 175.732 176.600 -0.163 0.000 1.110 374 E CA -0.562 55.779 56.400 -0.100 0.000 0.929 374 E CB 0.989 30.650 29.700 -0.065 0.000 0.971 374 E HN 0.566 nan 8.360 nan 0.000 0.438 375 I N 1.973 122.405 120.570 -0.229 0.000 2.304 375 I HA 0.126 4.296 4.170 0.000 0.000 0.291 375 I C -0.363 175.671 176.117 -0.139 0.000 1.018 375 I CA -0.495 60.641 61.300 -0.273 0.000 1.260 375 I CB 1.392 39.148 38.000 -0.406 0.000 1.390 375 I HN 0.470 nan 8.210 nan 0.000 0.475 376 T N 7.173 121.675 114.554 -0.087 0.000 2.743 376 T HA 0.323 4.673 4.350 0.000 0.000 0.292 376 T C 1.091 175.770 174.700 -0.035 0.000 0.972 376 T CA -0.275 61.794 62.100 -0.050 0.000 0.967 376 T CB 0.978 69.827 68.868 -0.031 0.000 0.926 376 T HN 0.509 nan 8.240 nan 0.000 0.459 377 I N 0.296 120.845 120.570 -0.035 0.000 4.327 377 I HA 0.481 4.651 4.170 0.000 0.000 0.331 377 I C 0.251 176.358 176.117 -0.017 0.000 1.348 377 I CA -0.280 61.007 61.300 -0.021 0.000 1.152 377 I CB -0.279 37.706 38.000 -0.025 0.000 1.151 377 I HN 0.482 nan 8.210 nan 0.000 0.410 378 S N 0.672 116.359 115.700 -0.021 0.000 2.614 378 S HA 0.200 4.670 4.470 0.000 0.000 0.280 378 S C -0.346 174.243 174.600 -0.019 0.000 1.111 378 S CA -0.258 57.932 58.200 -0.017 0.000 0.847 378 S CB 1.188 64.378 63.200 -0.017 0.000 1.079 378 S HN 0.180 nan 8.310 nan 0.000 0.452 379 D N 1.026 121.417 120.400 -0.015 0.000 2.378 379 D HA 0.022 4.663 4.640 0.000 0.000 0.222 379 D C 1.206 177.496 176.300 -0.016 0.000 0.980 379 D CA 1.019 55.010 54.000 -0.015 0.000 0.907 379 D CB 0.363 41.156 40.800 -0.012 0.000 0.899 379 D HN 0.540 nan 8.370 nan 0.000 0.527 380 E N -0.186 120.003 120.200 -0.017 0.000 2.389 380 E HA 0.111 4.461 4.350 0.000 0.000 0.199 380 E C 0.032 176.618 176.600 -0.022 0.000 0.978 380 E CA 0.225 56.614 56.400 -0.018 0.000 0.912 380 E CB 0.253 29.943 29.700 -0.017 0.000 0.907 380 E HN -0.018 nan 8.360 nan 0.000 0.494 381 K N -0.423 119.962 120.400 -0.026 0.000 2.443 381 K HA 0.492 4.812 4.320 0.000 0.000 0.252 381 K C -1.534 175.043 176.600 -0.039 0.000 0.933 381 K CA -0.522 55.746 56.287 -0.033 0.000 0.792 381 K CB 1.897 34.376 32.500 -0.035 0.000 1.185 381 K HN -0.105 nan 8.250 nan 0.000 0.425 382 T N 4.474 119.002 114.554 -0.044 0.000 2.949 382 T HA 0.363 4.713 4.350 0.000 0.000 0.300 382 T C -0.885 173.776 174.700 -0.064 0.000 0.988 382 T CA -0.636 61.431 62.100 -0.054 0.000 0.993 382 T CB 0.444 69.285 68.868 -0.044 0.000 0.984 382 T HN 0.389 nan 8.240 nan 0.000 0.442 383 L N 5.554 126.724 121.223 -0.088 0.000 2.357 383 L HA 0.496 4.836 4.340 0.000 0.000 0.273 383 L C -1.765 175.046 176.870 -0.098 0.000 1.080 383 L CA -2.339 52.444 54.840 -0.094 0.000 0.803 383 L CB 0.799 42.785 42.059 -0.121 0.000 1.174 383 L HN 0.333 nan 8.230 nan 0.000 0.443 384 P HA 0.130 nan 4.420 nan 0.000 0.271 384 P C -2.611 174.647 177.300 -0.070 0.000 1.233 384 P CA -1.247 61.823 63.100 -0.050 0.000 0.789 384 P CB -0.423 31.266 31.700 -0.018 0.000 0.951 385 P HA 0.113 nan 4.420 nan 0.000 0.265 385 P C -0.558 176.747 177.300 0.008 0.000 1.187 385 P CA 0.791 63.866 63.100 -0.042 0.000 0.766 385 P CB 0.119 31.825 31.700 0.010 0.000 0.820 386 A N 4.540 127.375 122.820 0.025 0.000 2.384 386 A HA 0.771 5.091 4.320 0.000 0.000 0.312 386 A C -2.688 175.026 177.584 0.218 0.000 1.113 386 A CA -2.061 50.060 52.037 0.141 0.000 0.779 386 A CB 0.600 19.670 19.000 0.116 0.000 1.307 386 A HN 0.295 nan 8.150 nan 0.000 0.436 387 P HA 0.347 nan 4.420 nan 0.000 0.270 387 P C -0.931 176.441 177.300 0.119 0.000 1.223 387 P CA -0.125 63.002 63.100 0.045 0.000 0.785 387 P CB 0.637 32.262 31.700 -0.125 0.000 0.923 388 V N 2.571 122.481 119.914 -0.007 0.000 2.444 388 V HA 0.251 4.371 4.120 0.000 0.000 0.294 388 V C -0.144 175.955 176.094 0.008 0.000 1.022 388 V CA -0.770 61.547 62.300 0.028 0.000 0.850 388 V CB 1.499 33.285 31.823 -0.061 0.000 0.992 388 V HN 0.364 nan 8.190 nan 0.000 0.426 389 L N 6.458 127.764 121.223 0.138 0.000 2.331 389 L HA 0.612 4.952 4.340 0.000 0.000 0.278 389 L C -0.285 176.649 176.870 0.107 0.000 1.106 389 L CA 0.549 55.474 54.840 0.143 0.000 0.824 389 L CB 0.804 43.018 42.059 0.259 0.000 1.142 389 L HN 0.666 nan 8.230 nan 0.000 0.443 390 M N 6.575 126.196 119.600 0.035 0.000 2.259 390 M HA 0.462 4.942 4.480 0.000 0.000 0.304 390 M C -1.413 174.877 176.300 -0.017 0.000 1.019 390 M CA -0.456 54.842 55.300 -0.003 0.000 0.922 390 M CB 1.837 34.406 32.600 -0.051 0.000 1.600 390 M HN 0.387 nan 8.290 nan 0.000 0.433 391 L N 3.834 125.052 121.223 -0.008 0.000 2.362 391 L HA 0.614 4.954 4.340 0.000 0.000 0.275 391 L C -0.976 175.864 176.870 -0.050 0.000 0.998 391 L CA -0.537 54.269 54.840 -0.056 0.000 0.820 391 L CB 1.848 43.881 42.059 -0.044 0.000 1.270 391 L HN 0.543 nan 8.230 nan 0.000 0.415 392 L N 2.935 124.121 121.223 -0.061 0.000 2.264 392 L HA 0.637 4.977 4.340 0.000 0.000 0.289 392 L C 0.394 177.259 176.870 -0.008 0.000 1.044 392 L CA 0.223 55.059 54.840 -0.006 0.000 0.807 392 L CB 1.203 43.292 42.059 0.050 0.000 1.192 392 L HN 0.761 nan 8.230 nan 0.000 0.425 393 S N 1.746 117.455 115.700 0.016 0.000 2.669 393 S HA 0.297 4.767 4.470 0.000 0.000 0.270 393 S C 1.197 175.823 174.600 0.044 0.000 1.225 393 S CA 0.102 58.313 58.200 0.019 0.000 0.991 393 S CB 0.935 64.146 63.200 0.019 0.000 0.987 393 S HN 0.795 nan 8.310 nan 0.000 0.552 394 T N -2.270 112.307 114.554 0.038 0.000 3.025 394 T HA -0.063 4.287 4.350 0.000 0.000 0.270 394 T C 0.839 175.567 174.700 0.046 0.000 1.126 394 T CA 1.458 63.584 62.100 0.043 0.000 1.105 394 T CB -0.577 68.314 68.868 0.038 0.000 0.884 394 T HN 0.696 nan 8.240 nan 0.000 0.522 395 D N 0.849 121.278 120.400 0.049 0.000 2.339 395 D HA 0.251 4.891 4.640 0.000 0.000 0.217 395 D C 1.572 177.920 176.300 0.080 0.000 1.050 395 D CA 0.713 54.744 54.000 0.051 0.000 0.856 395 D CB -0.462 40.360 40.800 0.036 0.000 0.922 395 D HN 0.500 nan 8.370 nan 0.000 0.518 396 G N -0.083 108.786 108.800 0.115 0.000 2.132 396 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 396 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 396 G C 0.040 175.015 174.900 0.125 0.000 0.989 396 G CA 0.282 45.510 45.100 0.213 0.000 0.676 396 G HN 0.270 nan 8.290 nan 0.000 0.522 397 V N 0.848 120.795 119.914 0.055 0.000 2.435 397 V HA 0.693 4.813 4.120 0.000 0.000 0.290 397 V C 0.423 176.495 176.094 -0.038 0.000 1.030 397 V CA -0.931 61.362 62.300 -0.013 0.000 0.881 397 V CB 1.785 33.595 31.823 -0.022 0.000 0.983 397 V HN 0.418 nan 8.190 nan 0.000 0.445 398 L N 5.471 126.636 121.223 -0.097 0.000 2.281 398 L HA 0.467 4.807 4.340 0.000 0.000 0.285 398 L C -0.344 176.439 176.870 -0.146 0.000 1.074 398 L CA 0.451 55.218 54.840 -0.121 0.000 0.817 398 L CB 0.528 42.472 42.059 -0.191 0.000 1.168 398 L HN 0.791 nan 8.230 nan 0.000 0.434 399 C N 6.982 126.210 119.300 -0.119 0.000 2.294 399 C HA 0.543 5.003 4.460 0.000 0.000 0.319 399 C C -2.358 172.479 174.990 -0.255 0.000 1.164 399 C CA -1.273 57.630 59.018 -0.192 0.000 1.497 399 C CB 0.376 28.089 27.740 -0.045 0.000 2.061 399 C HN 0.643 nan 8.230 nan 0.000 0.438 400 P HA 0.672 nan 4.420 nan 0.000 0.287 400 P C -1.020 175.875 177.300 -0.675 0.000 1.270 400 P CA -0.463 62.417 63.100 -0.367 0.000 0.844 400 P CB 0.776 32.274 31.700 -0.337 0.000 1.068 401 F N 0.284 120.147 119.950 -0.146 0.000 2.573 401 F HA 0.360 4.887 4.527 0.000 0.000 0.316 401 F C -0.197 175.616 175.800 0.022 0.000 1.148 401 F CA -0.687 57.282 58.000 -0.052 0.000 0.940 401 F CB 1.172 40.212 39.000 0.067 0.000 1.214 401 F HN 0.203 nan 8.300 nan 0.000 0.448 402 Y N 3.116 123.564 120.300 0.246 0.000 2.411 402 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 402 Y C 0.450 176.477 175.900 0.211 0.000 1.186 402 Y CA -0.299 57.902 58.100 0.168 0.000 1.381 402 Y CB 0.606 39.111 38.460 0.075 0.000 1.273 402 Y HN 0.383 nan 8.280 nan 0.000 0.546 403 M N 5.460 125.271 119.600 0.351 0.000 2.036 403 M HA 0.370 4.850 4.480 0.000 0.000 0.337 403 M C -1.203 175.049 176.300 -0.080 0.000 1.012 403 M CA -0.096 55.287 55.300 0.139 0.000 0.962 403 M CB 0.537 33.463 32.600 0.544 0.000 1.423 403 M HN 0.419 nan 8.290 nan 0.000 0.405 404 I N 3.326 123.615 120.570 -0.468 0.000 2.291 404 I HA 0.219 4.389 4.170 0.000 0.000 0.290 404 I C 0.128 175.821 176.117 -0.706 0.000 1.050 404 I CA -0.407 60.642 61.300 -0.418 0.000 1.245 404 I CB 0.402 38.222 38.000 -0.300 0.000 1.405 404 I HN 0.552 nan 8.210 nan 0.000 0.478 405 N N 6.110 124.475 118.700 -0.559 0.000 2.501 405 N HA 0.221 4.961 4.740 0.000 0.000 0.245 405 N C -0.016 175.299 175.510 -0.325 0.000 0.974 405 N CA -0.234 52.490 53.050 -0.544 0.000 0.941 405 N CB 1.222 39.051 38.487 -1.096 0.000 1.122 405 N HN 0.532 nan 8.380 nan 0.000 0.507 406 Q N 1.138 120.791 119.800 -0.244 0.000 2.220 406 Q HA 0.224 4.564 4.340 0.000 0.000 0.205 406 Q C -0.345 175.574 176.000 -0.134 0.000 0.865 406 Q CA -0.326 55.378 55.803 -0.165 0.000 0.960 406 Q CB 0.426 29.073 28.738 -0.151 0.000 1.097 406 Q HN 0.489 nan 8.270 nan 0.000 0.493 407 N N 3.339 121.952 118.700 -0.145 0.000 2.479 407 N HA 0.078 4.819 4.740 0.000 0.000 0.257 407 N C -2.282 173.193 175.510 -0.059 0.000 1.232 407 N CA -0.760 52.230 53.050 -0.100 0.000 0.920 407 N CB 0.443 38.889 38.487 -0.068 0.000 1.105 407 N HN 0.089 nan 8.380 nan 0.000 0.444 408 P HA -0.051 nan 4.420 nan 0.000 0.262 408 P C 0.822 178.127 177.300 0.008 0.000 1.182 408 P CA 0.538 63.629 63.100 -0.015 0.000 0.761 408 P CB 0.424 32.117 31.700 -0.013 0.000 0.795 409 G N 2.539 111.348 108.800 0.015 0.000 2.550 409 G HA2 -0.322 3.638 3.960 0.000 0.000 0.233 409 G HA3 -0.322 3.638 3.960 0.000 0.000 0.233 409 G C 0.268 175.207 174.900 0.065 0.000 1.170 409 G CA 0.160 45.282 45.100 0.036 0.000 0.693 409 G HN 0.819 nan 8.290 nan 0.000 0.512 410 V N 0.405 120.365 119.914 0.077 0.000 2.621 410 V HA 0.316 4.436 4.120 0.000 0.000 0.300 410 V C 0.833 177.034 176.094 0.178 0.000 1.031 410 V CA 1.003 63.399 62.300 0.160 0.000 1.210 410 V CB 0.021 31.895 31.823 0.084 0.000 0.864 410 V HN 0.590 nan 8.190 nan 0.000 0.477 411 K N 3.456 123.975 120.400 0.198 0.000 2.627 411 K HA 0.485 4.805 4.320 0.000 0.000 0.269 411 K C 0.624 177.348 176.600 0.207 0.000 1.029 411 K CA -0.386 55.993 56.287 0.153 0.000 1.026 411 K CB 0.825 33.383 32.500 0.096 0.000 1.350 411 K HN 0.803 nan 8.250 nan 0.000 0.506 412 S N 0.067 115.848 115.700 0.136 0.000 2.592 412 S HA 0.222 4.692 4.470 0.000 0.000 0.271 412 S C 0.604 175.258 174.600 0.089 0.000 1.326 412 S CA -0.415 57.866 58.200 0.135 0.000 1.024 412 S CB 0.174 63.426 63.200 0.087 0.000 0.921 412 S HN 0.447 nan 8.310 nan 0.000 0.527 413 L N 3.050 124.328 121.223 0.093 0.000 3.086 413 L HA 0.363 4.703 4.340 0.000 0.000 0.274 413 L C -0.360 176.568 176.870 0.097 0.000 1.184 413 L CA -0.291 54.555 54.840 0.010 0.000 1.002 413 L CB 0.278 42.310 42.059 -0.044 0.000 1.383 413 L HN 0.465 nan 8.230 nan 0.000 0.582 414 I N 2.474 123.114 120.570 0.117 0.000 2.575 414 I HA 0.165 4.335 4.170 0.000 0.000 0.285 414 I C 0.258 176.414 176.117 0.066 0.000 1.085 414 I CA 0.450 61.820 61.300 0.117 0.000 1.403 414 I CB 1.012 39.072 38.000 0.101 0.000 1.409 414 I HN 0.274 nan 8.210 nan 0.000 0.557 415 K N 2.308 122.747 120.400 0.066 0.000 2.555 415 K HA 0.604 4.924 4.320 0.000 0.000 0.279 415 K C -0.810 175.812 176.600 0.037 0.000 0.986 415 K CA -0.887 55.419 56.287 0.032 0.000 0.880 415 K CB 1.638 34.140 32.500 0.004 0.000 1.474 415 K HN 0.542 nan 8.250 nan 0.000 0.433 416 T N -1.083 113.485 114.554 0.024 0.000 2.922 416 T HA 0.445 4.795 4.350 0.000 0.000 0.285 416 T C -2.439 172.277 174.700 0.026 0.000 1.005 416 T CA -1.813 60.304 62.100 0.028 0.000 1.061 416 T CB 0.913 69.796 68.868 0.025 0.000 1.007 416 T HN 0.338 nan 8.240 nan 0.000 0.502 417 P HA 0.235 nan 4.420 nan 0.000 0.268 417 P C -0.152 177.190 177.300 0.069 0.000 1.205 417 P CA -0.277 62.855 63.100 0.052 0.000 0.771 417 P CB 0.401 32.145 31.700 0.073 0.000 0.858 418 E N 1.885 122.134 120.200 0.082 0.000 2.314 418 E HA 0.289 4.640 4.350 0.000 0.000 0.262 418 E C -0.021 176.736 176.600 0.263 0.000 1.093 418 E CA -0.671 55.810 56.400 0.136 0.000 0.908 418 E CB 0.748 30.500 29.700 0.086 0.000 1.091 418 E HN 0.293 nan 8.360 nan 0.000 0.425 419 R N 0.896 121.512 120.500 0.192 0.000 2.357 419 R HA 0.284 4.625 4.340 0.000 0.000 0.296 419 R C -0.757 175.614 176.300 0.118 0.000 1.052 419 R CA -0.749 55.430 56.100 0.130 0.000 0.988 419 R CB 0.549 30.890 30.300 0.067 0.000 1.025 419 R HN 0.229 nan 8.270 nan 0.000 0.469 420 L N 2.187 123.379 121.223 -0.053 0.000 2.276 420 L HA 0.264 4.604 4.340 0.000 0.000 0.286 420 L C -0.222 176.553 176.870 -0.157 0.000 1.024 420 L CA 0.142 54.809 54.840 -0.287 0.000 0.826 420 L CB 1.556 43.226 42.059 -0.648 0.000 1.211 420 L HN 0.545 nan 8.230 nan 0.000 0.422 421 S N 4.435 120.072 115.700 -0.104 0.000 2.565 421 S HA 0.297 4.767 4.470 0.000 0.000 0.276 421 S C 1.139 175.684 174.600 -0.092 0.000 1.326 421 S CA -0.475 57.683 58.200 -0.069 0.000 1.045 421 S CB 0.490 63.667 63.200 -0.038 0.000 0.918 421 S HN 0.747 nan 8.310 nan 0.000 0.505 422 L N 2.697 123.877 121.223 -0.072 0.000 2.554 422 L HA 0.204 4.544 4.340 0.000 0.000 0.226 422 L C 1.345 178.174 176.870 -0.068 0.000 1.137 422 L CA 0.259 55.055 54.840 -0.074 0.000 0.863 422 L CB -0.356 41.670 42.059 -0.055 0.000 0.985 422 L HN 0.734 nan 8.230 nan 0.000 0.451 423 E N 0.704 120.869 120.200 -0.058 0.000 2.415 423 E HA 0.154 4.504 4.350 0.000 0.000 0.263 423 E C 1.029 177.590 176.600 -0.066 0.000 0.995 423 E CA 0.780 57.148 56.400 -0.053 0.000 0.915 423 E CB 0.443 30.119 29.700 -0.041 0.000 0.951 423 E HN 0.294 nan 8.360 nan 0.000 0.449 424 G N 3.727 112.484 108.800 -0.072 0.000 2.176 424 G HA2 -0.310 3.650 3.960 0.000 0.000 0.232 424 G HA3 -0.310 3.650 3.960 0.000 0.000 0.232 424 G C 0.140 174.967 174.900 -0.123 0.000 0.986 424 G CA 0.204 45.249 45.100 -0.090 0.000 0.643 424 G HN 0.665 nan 8.290 nan 0.000 0.522 425 E N 1.051 121.182 120.200 -0.115 0.000 2.558 425 E HA 0.230 4.580 4.350 0.000 0.000 0.255 425 E C 0.744 177.243 176.600 -0.167 0.000 0.968 425 E CA -0.153 56.165 56.400 -0.137 0.000 0.939 425 E CB 0.261 29.900 29.700 -0.101 0.000 0.921 425 E HN 0.463 nan 8.360 nan 0.000 0.477 426 R N 2.987 123.328 120.500 -0.264 0.000 2.441 426 R HA 0.142 4.482 4.340 0.000 0.000 0.284 426 R C -0.157 176.043 176.300 -0.166 0.000 1.070 426 R CA -0.443 55.458 56.100 -0.331 0.000 1.047 426 R CB 0.822 30.642 30.300 -0.800 0.000 1.016 426 R HN 0.502 nan 8.270 nan 0.000 0.477 427 Q N 2.677 122.422 119.800 -0.092 0.000 2.257 427 Q HA 0.381 4.722 4.340 0.000 0.000 0.262 427 Q C -2.235 173.801 176.000 0.060 0.000 0.997 427 Q CA -2.249 53.551 55.803 -0.005 0.000 0.873 427 Q CB 1.462 30.193 28.738 -0.012 0.000 1.312 427 Q HN 0.433 nan 8.270 nan 0.000 0.450 428 P HA 0.061 nan 4.420 nan 0.000 0.268 428 P C 0.151 177.496 177.300 0.075 0.000 1.204 428 P CA -0.031 63.129 63.100 0.100 0.000 0.768 428 P CB 1.097 32.840 31.700 0.070 0.000 0.842 429 K N 2.003 122.455 120.400 0.086 0.000 2.062 429 K HA -0.043 4.277 4.320 0.000 0.000 0.205 429 K C 1.173 177.802 176.600 0.048 0.000 1.051 429 K CA 1.205 57.529 56.287 0.060 0.000 0.941 429 K CB -0.291 32.249 32.500 0.065 0.000 0.719 429 K HN 0.350 nan 8.250 nan 0.000 0.440 430 S N 0.637 116.371 115.700 0.057 0.000 2.891 430 S HA 0.306 4.776 4.470 0.000 0.000 0.186 430 S C -2.111 172.515 174.600 0.044 0.000 1.401 430 S CA -1.300 56.927 58.200 0.044 0.000 1.035 430 S CB 0.292 63.517 63.200 0.043 0.000 1.293 430 S HN 0.152 nan 8.310 nan 0.000 0.493 431 P HA 0.368 nan 4.420 nan 0.000 0.215 431 P C 1.278 178.594 177.300 0.026 0.000 1.144 431 P CA 0.750 63.872 63.100 0.036 0.000 0.874 431 P CB -0.215 31.505 31.700 0.033 0.000 0.796 432 G N -0.079 108.734 108.800 0.022 0.000 2.557 432 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 432 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 432 G C -0.015 174.895 174.900 0.016 0.000 1.162 432 G CA 0.288 45.398 45.100 0.017 0.000 0.964 432 G HN 0.713 nan 8.290 nan 0.000 0.541 433 S N 0.181 115.890 115.700 0.015 0.000 2.428 433 S HA 0.626 5.096 4.470 0.000 0.000 0.269 433 S C 0.134 174.743 174.600 0.014 0.000 1.026 433 S CA 0.928 59.137 58.200 0.014 0.000 1.019 433 S CB -0.217 62.990 63.200 0.012 0.000 1.191 433 S HN 2.903 nan 8.310 nan 0.000 0.429 434 T N 0.000 114.563 114.554 0.016 0.000 3.816 434 T HA 0.000 4.350 4.350 0.000 0.000 0.228 434 T CA 0.000 62.109 62.100 0.015 0.000 1.349 434 T CB 0.000 68.876 68.868 0.013 0.000 0.612 434 T HN 0.000 nan 8.240 nan 0.000 0.658