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 1bgy_1_O DATA FIRST_RESID 1 DATA SEQUENCE MTNIRKSHPL MKIVNNAFID LPAPSNISSW WNFGSLLGIC LILQILTGLF DATA SEQUENCE LAMHYTSDTT TAFSSVTHIC RDVNYGWIIR YMHANGASMF FICLYMHVGR DATA SEQUENCE GLYYGSYTFL ETWNIGVILL LTVMATAFMG YVLPWGQMSF WGATVITNLL DATA SEQUENCE SAIPYIGTNL VEWIWGGFSV DKATLTRFFA FHFILPFIIM AIAMVHLLFL DATA SEQUENCE HETGSNNPTG ISSDVDKIPF HPYYTIKDIL GALLLILALM LLVLFAPDLL DATA SEQUENCE GDPDNYTPAN PLNTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAFSILI DATA SEQUENCE LALIPLLHTS KQRSMMFRPL SQCLFWALVA DLLTLTWIGG QPVEHPYITI DATA SEQUENCE GQLASVLYFL LILVLMPTAG TIENKLLKW 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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 T N 1.921 116.483 114.554 0.014 0.000 2.912 2 T HA 0.481 4.831 4.350 -0.000 0.000 0.299 2 T C -0.150 174.730 174.700 0.301 0.000 1.052 2 T CA -0.517 61.686 62.100 0.171 0.000 0.996 2 T CB 1.342 70.281 68.868 0.119 0.000 1.070 2 T HN 0.886 nan 8.240 nan 0.000 0.465 3 N N 0.666 119.780 118.700 0.690 0.000 2.678 3 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 3 N C -0.453 175.202 175.510 0.242 0.000 1.119 3 N CA 0.400 53.589 53.050 0.231 0.000 0.718 3 N CB -0.775 37.733 38.487 0.035 0.000 1.060 3 N HN 0.572 nan 8.380 nan 0.000 0.552 4 I N 2.028 122.795 120.570 0.329 0.000 2.224 4 I HA 0.046 4.216 4.170 -0.000 0.000 0.293 4 I C 1.902 178.144 176.117 0.210 0.000 1.155 4 I CA -0.029 61.365 61.300 0.157 0.000 1.297 4 I CB 0.103 38.128 38.000 0.042 0.000 1.487 4 I HN 0.066 nan 8.210 nan 0.000 0.564 5 R N 3.986 124.584 120.500 0.162 0.000 2.224 5 R HA -0.313 4.027 4.340 -0.000 0.000 0.251 5 R C 1.649 178.013 176.300 0.106 0.000 1.123 5 R CA 1.815 57.983 56.100 0.113 0.000 0.944 5 R CB -0.719 29.603 30.300 0.037 0.000 0.910 5 R HN 0.418 nan 8.270 nan 0.000 0.440 6 K N 0.810 121.247 120.400 0.063 0.000 2.000 6 K HA -0.152 4.168 4.320 -0.000 0.000 0.218 6 K C 2.378 179.001 176.600 0.039 0.000 1.053 6 K CA 2.441 58.753 56.287 0.042 0.000 0.946 6 K CB -0.298 32.216 32.500 0.024 0.000 0.723 6 K HN 0.224 nan 8.250 nan 0.000 0.446 7 S N 0.113 115.821 115.700 0.014 0.000 2.489 7 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 7 S C 1.472 176.048 174.600 -0.040 0.000 0.995 7 S CA 0.204 58.389 58.200 -0.026 0.000 0.934 7 S CB -0.380 62.782 63.200 -0.063 0.000 0.771 7 S HN 0.239 nan 8.310 nan 0.000 0.522 8 H N 2.571 121.641 119.070 -0.000 0.000 2.894 8 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 8 H C -1.555 173.774 175.328 0.001 0.000 1.022 8 H CA 1.046 57.093 56.048 -0.001 0.000 1.061 8 H CB -1.968 27.793 29.762 -0.002 0.000 1.519 8 H HN 0.235 nan 8.280 nan 0.000 0.783 9 P HA -0.095 nan 4.420 nan 0.000 0.263 9 P C 0.784 178.113 177.300 0.049 0.000 1.175 9 P CA 0.503 63.649 63.100 0.077 0.000 0.761 9 P CB 0.387 32.120 31.700 0.056 0.000 0.794 10 L N 3.455 124.699 121.223 0.034 0.000 2.109 10 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 10 L C 2.109 178.994 176.870 0.024 0.000 1.086 10 L CA 1.660 56.513 54.840 0.021 0.000 0.760 10 L CB -0.592 41.474 42.059 0.013 0.000 0.910 10 L HN 0.382 nan 8.230 nan 0.000 0.437 11 M N -0.702 118.915 119.600 0.029 0.000 2.108 11 M HA -0.280 4.200 4.480 -0.000 0.000 0.261 11 M C 2.239 178.563 176.300 0.041 0.000 1.066 11 M CA 1.770 57.090 55.300 0.032 0.000 1.107 11 M CB -0.401 32.216 32.600 0.029 0.000 1.356 11 M HN 0.223 nan 8.290 nan 0.000 0.406 12 K N -0.034 120.389 120.400 0.040 0.000 2.283 12 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 12 K C 1.709 178.338 176.600 0.048 0.000 1.048 12 K CA 0.741 57.054 56.287 0.043 0.000 0.948 12 K CB -0.069 32.454 32.500 0.039 0.000 0.742 12 K HN 0.401 nan 8.250 nan 0.000 0.458 13 I N -0.061 120.532 120.570 0.038 0.000 2.202 13 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 13 I C 1.995 178.133 176.117 0.036 0.000 1.091 13 I CA 0.840 62.157 61.300 0.028 0.000 1.368 13 I CB -0.554 37.452 38.000 0.011 0.000 1.058 13 I HN -0.137 nan 8.210 nan 0.000 0.410 14 V N 1.436 121.374 119.914 0.040 0.000 2.527 14 V HA -0.330 3.790 4.120 -0.000 0.000 0.255 14 V C 2.134 178.285 176.094 0.096 0.000 1.081 14 V CA 2.211 64.539 62.300 0.047 0.000 1.092 14 V CB -1.123 30.730 31.823 0.050 0.000 0.673 14 V HN 0.564 nan 8.190 nan 0.000 0.470 15 N N 0.029 118.816 118.700 0.145 0.000 2.463 15 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 15 N C 0.999 176.705 175.510 0.327 0.000 1.078 15 N CA 0.160 53.387 53.050 0.296 0.000 0.902 15 N CB 0.008 38.597 38.487 0.171 0.000 0.970 15 N HN 0.432 nan 8.380 nan 0.000 0.451 16 N N 0.385 119.170 118.700 0.142 0.000 2.416 16 N HA 0.090 4.830 4.740 -0.000 0.000 0.215 16 N C 0.591 176.097 175.510 -0.006 0.000 1.208 16 N CA -0.095 53.011 53.050 0.093 0.000 0.834 16 N CB 0.274 38.785 38.487 0.041 0.000 1.072 16 N HN 0.211 nan 8.380 nan 0.000 0.472 17 A N -1.199 121.568 122.820 -0.088 0.000 2.178 17 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 17 A C 1.228 178.470 177.584 -0.570 0.000 1.157 17 A CA 0.394 52.195 52.037 -0.393 0.000 0.780 17 A CB -0.211 18.507 19.000 -0.470 0.000 0.828 17 A HN 0.248 nan 8.150 nan 0.000 0.476 18 F N -0.669 119.170 119.950 -0.187 0.000 2.317 18 F HA 0.228 4.755 4.527 -0.000 0.000 0.290 18 F C 2.024 177.849 175.800 0.041 0.000 1.075 18 F CA 0.703 58.583 58.000 -0.200 0.000 1.380 18 F CB -0.049 38.956 39.000 0.010 0.000 1.093 18 F HN 0.087 nan 8.300 nan 0.000 0.524 19 I N -0.211 120.549 120.570 0.316 0.000 2.364 19 I HA -0.132 4.038 4.170 -0.000 0.000 0.241 19 I C 1.281 177.555 176.117 0.262 0.000 1.082 19 I CA 1.095 62.593 61.300 0.331 0.000 1.401 19 I CB -0.271 37.842 38.000 0.188 0.000 1.126 19 I HN -0.011 nan 8.210 nan 0.000 0.429 20 D N 0.861 121.344 120.400 0.138 0.000 2.349 20 D HA 0.100 4.740 4.640 -0.000 0.000 0.215 20 D C 0.588 176.932 176.300 0.073 0.000 1.016 20 D CA 0.129 54.188 54.000 0.099 0.000 0.870 20 D CB 0.171 40.996 40.800 0.042 0.000 0.917 20 D HN 0.040 nan 8.370 nan 0.000 0.524 21 L N 1.670 122.908 121.223 0.025 0.000 2.439 21 L HA 0.252 4.592 4.340 -0.000 0.000 0.269 21 L C -2.313 174.569 176.870 0.020 0.000 1.179 21 L CA -1.459 53.335 54.840 -0.076 0.000 0.828 21 L CB 0.322 42.207 42.059 -0.290 0.000 1.106 21 L HN -0.279 nan 8.230 nan 0.000 0.467 22 P HA 0.151 nan 4.420 nan 0.000 0.261 22 P C -1.484 175.831 177.300 0.024 0.000 1.203 22 P CA 0.235 63.350 63.100 0.025 0.000 0.767 22 P CB 0.368 32.069 31.700 0.001 0.000 0.785 23 A N 5.789 128.657 122.820 0.079 0.000 2.319 23 A HA 0.615 4.935 4.320 -0.000 0.000 0.310 23 A C -2.558 175.032 177.584 0.010 0.000 1.152 23 A CA -2.177 49.860 52.037 -0.001 0.000 0.783 23 A CB 0.491 19.467 19.000 -0.039 0.000 1.184 23 A HN 0.296 nan 8.150 nan 0.000 0.474 24 P HA -0.101 nan 4.420 nan 0.000 0.266 24 P C 0.762 178.073 177.300 0.018 0.000 1.162 24 P CA 0.665 63.727 63.100 -0.064 0.000 0.758 24 P CB 0.583 32.179 31.700 -0.172 0.000 0.774 25 S N 1.788 117.484 115.700 -0.007 0.000 2.294 25 S HA -0.050 4.420 4.470 -0.000 0.000 0.203 25 S C 0.724 175.297 174.600 -0.045 0.000 1.022 25 S CA 0.340 58.523 58.200 -0.027 0.000 0.955 25 S CB -0.879 62.281 63.200 -0.067 0.000 0.943 25 S HN 0.704 nan 8.310 nan 0.000 0.472 26 N N 2.659 121.314 118.700 -0.074 0.000 2.294 26 N HA 0.003 4.743 4.740 -0.000 0.000 0.248 26 N C -0.713 174.696 175.510 -0.168 0.000 1.242 26 N CA 0.767 53.763 53.050 -0.089 0.000 0.848 26 N CB 0.561 39.005 38.487 -0.071 0.000 1.084 26 N HN 0.461 nan 8.380 nan 0.000 0.457 27 I N 0.842 121.308 120.570 -0.174 0.000 2.733 27 I HA -0.085 4.085 4.170 -0.000 0.000 0.267 27 I C -0.279 175.785 176.117 -0.088 0.000 1.506 27 I CA -0.270 60.816 61.300 -0.357 0.000 1.231 27 I CB 1.200 38.990 38.000 -0.349 0.000 1.596 27 I HN 0.559 nan 8.210 nan 0.000 0.413 28 S N 2.071 117.808 115.700 0.062 0.000 2.586 28 S HA -0.042 4.427 4.470 -0.000 0.000 0.256 28 S C 1.457 176.276 174.600 0.365 0.000 1.392 28 S CA 0.673 59.098 58.200 0.376 0.000 0.983 28 S CB 0.905 64.615 63.200 0.849 0.000 0.897 28 S HN 0.840 nan 8.310 nan 0.000 0.566 29 S N -0.107 115.683 115.700 0.150 0.000 2.481 29 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 29 S C 1.356 176.018 174.600 0.103 0.000 0.996 29 S CA 0.568 58.776 58.200 0.014 0.000 0.942 29 S CB -0.590 62.493 63.200 -0.195 0.000 0.768 29 S HN 0.781 nan 8.310 nan 0.000 0.520 30 W N 1.117 122.696 121.300 0.464 0.000 2.350 30 W HA 0.051 4.711 4.660 0.000 0.000 0.289 30 W C 2.181 179.012 176.519 0.520 0.000 1.215 30 W CA 0.400 58.099 57.345 0.590 0.000 1.236 30 W CB -0.607 29.066 29.460 0.355 0.000 1.130 30 W HN 0.306 nan 8.180 nan 0.000 0.541 31 W N 0.320 121.881 121.300 0.434 0.000 2.392 31 W HA -0.184 4.476 4.660 -0.000 0.000 0.279 31 W C 1.530 178.196 176.519 0.244 0.000 1.225 31 W CA 1.253 58.794 57.345 0.326 0.000 1.233 31 W CB -1.018 28.557 29.460 0.193 0.000 1.122 31 W HN -0.016 nan 8.180 nan 0.000 0.561 32 N N 0.071 118.925 118.700 0.256 0.000 2.513 32 N HA -0.168 4.572 4.740 -0.000 0.000 0.187 32 N C 1.189 176.652 175.510 -0.078 0.000 1.056 32 N CA 1.100 54.168 53.050 0.030 0.000 0.907 32 N CB -0.578 37.827 38.487 -0.137 0.000 0.954 32 N HN -0.036 nan 8.380 nan 0.000 0.445 33 F N -0.793 119.246 119.950 0.150 0.000 2.407 33 F HA 0.139 4.666 4.527 0.000 0.000 0.299 33 F C 2.339 178.058 175.800 -0.135 0.000 1.097 33 F CA 0.636 58.667 58.000 0.052 0.000 1.422 33 F CB -0.739 38.343 39.000 0.137 0.000 1.067 33 F HN 0.021 nan 8.300 nan 0.000 0.539 34 G N 0.274 109.150 108.800 0.125 0.000 2.556 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 34 G C 1.782 176.645 174.900 -0.062 0.000 1.258 34 G CA 1.186 46.224 45.100 -0.105 0.000 0.811 34 G HN 0.348 nan 8.290 nan 0.000 0.557 35 S N 1.413 117.150 115.700 0.061 0.000 2.407 35 S HA -0.280 4.190 4.470 -0.000 0.000 0.244 35 S C 2.304 176.913 174.600 0.014 0.000 1.077 35 S CA 1.803 60.046 58.200 0.073 0.000 1.159 35 S CB -0.885 62.401 63.200 0.143 0.000 1.045 35 S HN 0.297 nan 8.310 nan 0.000 0.438 36 L N 0.797 122.010 121.223 -0.015 0.000 2.089 36 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 36 L C 2.591 179.399 176.870 -0.103 0.000 1.079 36 L CA 1.215 56.029 54.840 -0.044 0.000 0.758 36 L CB -0.740 41.287 42.059 -0.053 0.000 0.891 36 L HN 0.265 nan 8.230 nan 0.000 0.433 37 L N -0.460 120.652 121.223 -0.185 0.000 2.027 37 L HA -0.127 4.212 4.340 -0.000 0.000 0.206 37 L C 2.648 179.355 176.870 -0.272 0.000 1.074 37 L CA 1.515 56.124 54.840 -0.384 0.000 0.745 37 L CB -0.848 40.907 42.059 -0.506 0.000 0.898 37 L HN 0.291 nan 8.230 nan 0.000 0.433 38 G N -0.279 108.445 108.800 -0.126 0.000 2.408 38 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 38 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 38 G C 1.558 176.468 174.900 0.017 0.000 1.150 38 G CA 0.440 45.530 45.100 -0.017 0.000 0.776 38 G HN 0.241 nan 8.290 nan 0.000 0.542 39 I N 0.766 121.342 120.570 0.010 0.000 2.208 39 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 39 I C 2.832 178.978 176.117 0.049 0.000 1.097 39 I CA 0.963 62.279 61.300 0.027 0.000 1.363 39 I CB -0.627 37.385 38.000 0.021 0.000 1.051 39 I HN 0.214 nan 8.210 nan 0.000 0.413 40 C N 0.389 119.722 119.300 0.054 0.000 2.432 40 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 40 C C 2.795 177.961 174.990 0.293 0.000 1.249 40 C CA 0.329 59.454 59.018 0.178 0.000 1.725 40 C CB -1.128 26.714 27.740 0.170 0.000 2.028 40 C HN 0.484 nan 8.230 nan 0.000 0.477 41 L N 0.896 122.306 121.223 0.311 0.000 2.042 41 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 41 L C 2.287 179.171 176.870 0.024 0.000 1.076 41 L CA 1.947 56.914 54.840 0.211 0.000 0.749 41 L CB -0.610 41.544 42.059 0.159 0.000 0.893 41 L HN 0.192 nan 8.230 nan 0.000 0.432 42 I N -0.854 119.730 120.570 0.024 0.000 2.226 42 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 42 I C 2.486 178.595 176.117 -0.013 0.000 1.100 42 I CA 1.320 62.614 61.300 -0.010 0.000 1.374 42 I CB -1.413 36.595 38.000 0.014 0.000 1.057 42 I HN 0.353 nan 8.210 nan 0.000 0.413 43 L N 0.730 121.964 121.223 0.019 0.000 1.989 43 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 43 L C 2.553 179.412 176.870 -0.017 0.000 1.071 43 L CA 1.896 56.745 54.840 0.017 0.000 0.749 43 L CB -0.695 41.397 42.059 0.055 0.000 0.890 43 L HN 0.118 nan 8.230 nan 0.000 0.431 44 Q N -0.017 119.777 119.800 -0.010 0.000 2.096 44 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 44 Q C 2.291 178.147 176.000 -0.241 0.000 0.982 44 Q CA 2.267 58.033 55.803 -0.061 0.000 0.850 44 Q CB -0.495 28.211 28.738 -0.054 0.000 0.901 44 Q HN 0.665 nan 8.270 nan 0.000 0.422 45 I N -0.301 120.129 120.570 -0.234 0.000 2.113 45 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 45 I C 2.148 178.160 176.117 -0.175 0.000 1.070 45 I CA 0.988 62.108 61.300 -0.299 0.000 1.332 45 I CB -0.256 37.577 38.000 -0.278 0.000 1.044 45 I HN 0.172 nan 8.210 nan 0.000 0.402 46 L N -0.231 120.952 121.223 -0.066 0.000 2.027 46 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 46 L C 2.637 179.587 176.870 0.132 0.000 1.074 46 L CA 1.511 56.400 54.840 0.081 0.000 0.745 46 L CB -0.869 41.236 42.059 0.078 0.000 0.898 46 L HN 0.264 nan 8.230 nan 0.000 0.433 47 T N -0.253 114.282 114.554 -0.032 0.000 2.684 47 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 47 T C 1.796 176.410 174.700 -0.143 0.000 1.036 47 T CA 1.489 63.538 62.100 -0.085 0.000 1.148 47 T CB -0.590 68.168 68.868 -0.182 0.000 0.863 47 T HN 0.569 nan 8.240 nan 0.000 0.436 48 G N 1.226 109.809 108.800 -0.362 0.000 2.418 48 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 48 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 48 G C 1.536 176.369 174.900 -0.112 0.000 1.158 48 G CA 0.894 45.791 45.100 -0.337 0.000 0.771 48 G HN 0.466 nan 8.290 nan 0.000 0.545 49 L N -0.980 120.182 121.223 -0.102 0.000 2.141 49 L HA 0.250 4.590 4.340 -0.000 0.000 0.209 49 L C 2.375 179.196 176.870 -0.081 0.000 1.094 49 L CA 1.375 56.175 54.840 -0.067 0.000 0.763 49 L CB -0.302 41.709 42.059 -0.080 0.000 0.908 49 L HN 0.163 nan 8.230 nan 0.000 0.437 50 F N -0.941 119.023 119.950 0.023 0.000 2.234 50 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 50 F C 2.136 178.027 175.800 0.152 0.000 1.089 50 F CA 1.012 59.061 58.000 0.082 0.000 1.343 50 F CB -0.327 38.717 39.000 0.074 0.000 1.040 50 F HN -0.037 nan 8.300 nan 0.000 0.498 51 L N -0.527 120.870 121.223 0.290 0.000 2.017 51 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 51 L C 2.490 179.551 176.870 0.318 0.000 1.073 51 L CA 1.419 56.434 54.840 0.291 0.000 0.745 51 L CB -1.259 40.936 42.059 0.226 0.000 0.894 51 L HN 0.101 nan 8.230 nan 0.000 0.432 52 A N -1.045 121.946 122.820 0.285 0.000 2.239 52 A HA -0.074 4.246 4.320 -0.000 0.000 0.209 52 A C 2.099 179.845 177.584 0.271 0.000 1.171 52 A CA 0.744 53.025 52.037 0.407 0.000 0.768 52 A CB -0.432 18.909 19.000 0.568 0.000 0.790 52 A HN 0.386 nan 8.150 nan 0.000 0.478 53 M N -1.326 118.341 119.600 0.112 0.000 2.541 53 M HA 0.068 4.548 4.480 -0.000 0.000 0.252 53 M C 0.559 176.666 176.300 -0.322 0.000 1.125 53 M CA 0.774 55.995 55.300 -0.131 0.000 1.091 53 M CB 0.170 32.602 32.600 -0.280 0.000 1.420 53 M HN 0.505 nan 8.290 nan 0.000 0.486 54 H N -2.829 116.366 119.070 0.208 0.000 3.297 54 H HA 0.163 4.719 4.556 -0.000 0.000 0.254 54 H C -1.006 174.442 175.328 0.200 0.000 1.192 54 H CA -0.215 55.949 56.048 0.193 0.000 1.058 54 H CB 0.323 30.218 29.762 0.222 0.000 1.777 54 H HN 0.180 nan 8.280 nan 0.000 0.696 55 Y N 1.980 122.375 120.300 0.158 0.000 2.354 55 Y HA 0.405 4.955 4.550 -0.000 0.000 0.322 55 Y C -0.038 175.820 175.900 -0.070 0.000 1.253 55 Y CA 0.025 58.166 58.100 0.068 0.000 1.272 55 Y CB 1.310 39.834 38.460 0.107 0.000 1.255 55 Y HN -0.155 nan 8.280 nan 0.000 0.500 56 T N 2.354 116.344 114.554 -0.940 0.000 2.907 56 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 56 T C -0.659 173.431 174.700 -1.017 0.000 1.043 56 T CA -0.692 60.968 62.100 -0.734 0.000 1.003 56 T CB 1.190 69.798 68.868 -0.434 0.000 1.084 56 T HN 0.560 nan 8.240 nan 0.000 0.483 57 S N 1.223 116.563 115.700 -0.600 0.000 2.438 57 S HA 0.431 4.901 4.470 -0.000 0.000 0.227 57 S C -0.874 173.538 174.600 -0.313 0.000 1.265 57 S CA -0.798 57.160 58.200 -0.403 0.000 1.265 57 S CB -0.268 62.749 63.200 -0.306 0.000 0.987 57 S HN 0.527 nan 8.310 nan 0.000 0.502 58 D N 0.864 121.055 120.400 -0.348 0.000 2.527 58 D HA 0.356 4.996 4.640 -0.000 0.000 0.233 58 D C 0.858 176.945 176.300 -0.355 0.000 1.063 58 D CA -0.628 53.191 54.000 -0.302 0.000 0.880 58 D CB 1.686 42.355 40.800 -0.217 0.000 1.457 58 D HN 0.068 nan 8.370 nan 0.000 0.475 59 T N 0.470 114.799 114.554 -0.375 0.000 2.597 59 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 59 T C 1.929 176.568 174.700 -0.102 0.000 1.053 59 T CA 2.708 64.602 62.100 -0.343 0.000 1.165 59 T CB -0.409 68.375 68.868 -0.139 0.000 0.863 59 T HN 0.631 nan 8.240 nan 0.000 0.427 60 T N 1.077 115.585 114.554 -0.076 0.000 2.635 60 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 60 T C 2.101 176.794 174.700 -0.011 0.000 1.040 60 T CA 2.024 64.107 62.100 -0.028 0.000 1.156 60 T CB -1.081 67.760 68.868 -0.045 0.000 0.863 60 T HN 0.452 nan 8.240 nan 0.000 0.430 61 T N 1.657 116.168 114.554 -0.072 0.000 2.925 61 T HA 0.429 4.779 4.350 -0.000 0.000 0.245 61 T C 2.507 177.168 174.700 -0.065 0.000 1.025 61 T CA 0.574 62.629 62.100 -0.075 0.000 1.149 61 T CB -0.923 67.852 68.868 -0.155 0.000 0.866 61 T HN 0.502 nan 8.240 nan 0.000 0.437 62 A N 2.373 125.087 122.820 -0.176 0.000 1.861 62 A HA -0.319 4.001 4.320 -0.000 0.000 0.248 62 A C 1.860 179.476 177.584 0.054 0.000 2.075 62 A CA 2.572 54.495 52.037 -0.189 0.000 0.818 62 A CB -1.623 17.317 19.000 -0.101 0.000 0.844 62 A HN 0.411 nan 8.150 nan 0.000 0.498 63 F N 0.870 120.870 119.950 0.083 0.000 2.045 63 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 63 F C 2.920 178.777 175.800 0.094 0.000 1.114 63 F CA 2.504 60.575 58.000 0.118 0.000 1.207 63 F CB -0.887 38.196 39.000 0.138 0.000 0.964 63 F HN 0.334 nan 8.300 nan 0.000 0.486 64 S N -0.340 115.596 115.700 0.393 0.000 2.368 64 S HA -0.301 4.169 4.470 -0.000 0.000 0.226 64 S C 2.459 177.136 174.600 0.129 0.000 1.044 64 S CA 2.740 61.089 58.200 0.247 0.000 1.062 64 S CB -1.250 62.039 63.200 0.148 0.000 0.931 64 S HN 0.712 nan 8.310 nan 0.000 0.440 65 S N 0.973 116.691 115.700 0.031 0.000 2.368 65 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 65 S C 1.894 176.567 174.600 0.121 0.000 1.044 65 S CA 1.918 60.123 58.200 0.008 0.000 1.062 65 S CB -1.298 61.774 63.200 -0.213 0.000 0.931 65 S HN 0.451 nan 8.310 nan 0.000 0.440 66 V N 2.531 122.499 119.914 0.090 0.000 2.295 66 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 66 V C 2.937 179.067 176.094 0.059 0.000 1.049 66 V CA 2.299 64.658 62.300 0.099 0.000 1.024 66 V CB -1.849 29.974 31.823 -0.001 0.000 0.648 66 V HN 0.695 nan 8.190 nan 0.000 0.447 67 T N -1.025 113.529 114.554 -0.000 0.000 2.778 67 T HA -0.287 4.063 4.350 -0.000 0.000 0.269 67 T C 1.835 176.616 174.700 0.135 0.000 1.050 67 T CA 1.958 64.096 62.100 0.064 0.000 1.137 67 T CB -0.483 68.462 68.868 0.129 0.000 0.860 67 T HN 0.639 nan 8.240 nan 0.000 0.468 68 H N 0.533 119.642 119.070 0.065 0.000 2.448 68 H HA 0.191 4.747 4.556 -0.000 0.000 0.292 68 H C 2.218 177.584 175.328 0.063 0.000 1.035 68 H CA 0.645 56.731 56.048 0.062 0.000 1.349 68 H CB -0.105 29.689 29.762 0.054 0.000 1.425 68 H HN 0.317 nan 8.280 nan 0.000 0.539 69 I N 0.468 121.126 120.570 0.146 0.000 2.226 69 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 69 I C 2.001 178.167 176.117 0.081 0.000 1.100 69 I CA 0.951 62.312 61.300 0.102 0.000 1.374 69 I CB -0.206 37.906 38.000 0.187 0.000 1.057 69 I HN 0.322 nan 8.210 nan 0.000 0.413 70 C N 0.488 119.863 119.300 0.126 0.000 2.546 70 C HA 0.087 4.547 4.460 -0.000 0.000 0.275 70 C C 2.288 177.363 174.990 0.141 0.000 1.393 70 C CA 0.157 59.304 59.018 0.214 0.000 1.703 70 C CB -1.650 26.239 27.740 0.249 0.000 1.710 70 C HN 0.452 nan 8.230 nan 0.000 0.581 71 R N -0.334 120.174 120.500 0.012 0.000 2.977 71 R HA 0.082 4.421 4.340 -0.000 0.000 0.161 71 R C 0.890 177.126 176.300 -0.107 0.000 0.805 71 R CA 0.262 56.339 56.100 -0.039 0.000 1.044 71 R CB -0.278 30.003 30.300 -0.031 0.000 1.433 71 R HN 0.247 nan 8.270 nan 0.000 0.570 72 D N 0.816 121.058 120.400 -0.263 0.000 2.277 72 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 72 D C 0.514 176.674 176.300 -0.233 0.000 0.970 72 D CA 0.417 54.256 54.000 -0.268 0.000 0.874 72 D CB 0.352 40.939 40.800 -0.356 0.000 0.982 72 D HN -0.143 nan 8.370 nan 0.000 0.504 73 V N 2.282 122.022 119.914 -0.290 0.000 2.715 73 V HA 0.009 4.129 4.120 -0.000 0.000 0.299 73 V C 0.137 176.167 176.094 -0.107 0.000 1.054 73 V CA -0.360 61.814 62.300 -0.210 0.000 1.077 73 V CB 0.805 32.447 31.823 -0.301 0.000 0.972 73 V HN 0.118 nan 8.190 nan 0.000 0.484 74 N N 5.250 123.898 118.700 -0.086 0.000 2.442 74 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 74 N C -0.038 175.429 175.510 -0.071 0.000 1.138 74 N CA -0.024 52.953 53.050 -0.121 0.000 0.956 74 N CB 0.144 38.608 38.487 -0.039 0.000 1.067 74 N HN 0.710 nan 8.380 nan 0.000 0.474 75 Y N -1.442 118.809 120.300 -0.083 0.000 4.538 75 Y HA -0.269 4.281 4.550 -0.000 0.000 0.225 75 Y C 1.724 177.413 175.900 -0.352 0.000 1.074 75 Y CA 0.758 58.623 58.100 -0.391 0.000 1.942 75 Y CB -1.933 36.323 38.460 -0.340 0.000 1.618 75 Y HN 0.682 nan 8.280 nan 0.000 0.642 76 G N 0.117 108.876 108.800 -0.067 0.000 2.484 76 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 76 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 76 G C 1.320 176.267 174.900 0.078 0.000 1.130 76 G CA 0.613 45.719 45.100 0.011 0.000 0.784 76 G HN 0.771 nan 8.290 nan 0.000 0.543 77 W N 2.002 123.370 121.300 0.114 0.000 2.354 77 W HA -0.070 4.590 4.660 -0.000 0.000 0.315 77 W C 2.137 178.841 176.519 0.309 0.000 1.206 77 W CA 1.158 58.631 57.345 0.213 0.000 1.290 77 W CB -1.242 28.314 29.460 0.161 0.000 1.152 77 W HN 0.327 nan 8.180 nan 0.000 0.489 78 I N -0.337 119.959 120.570 -0.457 0.000 2.315 78 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 78 I C 2.537 178.629 176.117 -0.042 0.000 1.117 78 I CA 1.519 62.649 61.300 -0.283 0.000 1.404 78 I CB -1.043 36.547 38.000 -0.682 0.000 1.071 78 I HN -0.154 nan 8.210 nan 0.000 0.419 79 I N 1.034 121.542 120.570 -0.104 0.000 2.151 79 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 79 I C 2.969 179.147 176.117 0.101 0.000 1.080 79 I CA 1.570 62.862 61.300 -0.013 0.000 1.339 79 I CB -0.615 37.377 38.000 -0.013 0.000 1.039 79 I HN 0.282 nan 8.210 nan 0.000 0.409 80 R N 0.574 121.151 120.500 0.128 0.000 2.073 80 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 80 R C 2.353 178.693 176.300 0.067 0.000 1.134 80 R CA 1.947 58.111 56.100 0.108 0.000 0.952 80 R CB -0.576 29.738 30.300 0.024 0.000 0.850 80 R HN 0.318 nan 8.270 nan 0.000 0.433 81 Y N 0.003 120.418 120.300 0.190 0.000 2.421 81 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 81 Y C 2.471 178.466 175.900 0.159 0.000 1.136 81 Y CA 1.171 59.384 58.100 0.187 0.000 1.255 81 Y CB -0.155 38.441 38.460 0.226 0.000 0.991 81 Y HN 0.060 nan 8.280 nan 0.000 0.552 82 M N -1.441 118.312 119.600 0.254 0.000 2.156 82 M HA -0.219 4.261 4.480 -0.000 0.000 0.264 82 M C 2.172 178.603 176.300 0.219 0.000 1.067 82 M CA 1.443 56.854 55.300 0.185 0.000 1.131 82 M CB -0.244 32.416 32.600 0.101 0.000 1.368 82 M HN 0.306 nan 8.290 nan 0.000 0.416 83 H N 0.415 119.537 119.070 0.088 0.000 2.290 83 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 83 H C 1.830 177.218 175.328 0.099 0.000 1.087 83 H CA 2.322 58.417 56.048 0.080 0.000 1.291 83 H CB -0.376 29.426 29.762 0.067 0.000 1.369 83 H HN 0.370 nan 8.280 nan 0.000 0.492 84 A N 0.380 123.231 122.820 0.053 0.000 1.865 84 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 84 A C 2.356 180.005 177.584 0.108 0.000 1.191 84 A CA 1.983 54.020 52.037 -0.001 0.000 0.623 84 A CB -0.874 18.142 19.000 0.028 0.000 0.826 84 A HN 0.716 nan 8.150 nan 0.000 0.444 85 N N -0.248 118.556 118.700 0.174 0.000 2.120 85 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 85 N C 1.874 177.498 175.510 0.190 0.000 1.024 85 N CA 0.988 54.151 53.050 0.189 0.000 0.852 85 N CB -0.436 38.166 38.487 0.191 0.000 1.003 85 N HN 0.490 nan 8.380 nan 0.000 0.424 86 G N 1.184 110.099 108.800 0.192 0.000 2.649 86 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 86 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 86 G C 1.596 176.643 174.900 0.245 0.000 1.189 86 G CA 1.338 46.563 45.100 0.209 0.000 0.777 86 G HN 0.435 nan 8.290 nan 0.000 0.602 87 A N 0.312 123.255 122.820 0.205 0.000 1.978 87 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 87 A C 2.720 180.499 177.584 0.324 0.000 1.170 87 A CA 2.359 54.511 52.037 0.192 0.000 0.636 87 A CB -0.538 18.485 19.000 0.037 0.000 0.810 87 A HN 0.396 nan 8.150 nan 0.000 0.448 88 S N -0.243 115.675 115.700 0.363 0.000 2.348 88 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 88 S C 1.995 176.944 174.600 0.583 0.000 1.033 88 S CA 1.760 60.350 58.200 0.651 0.000 1.010 88 S CB -0.389 63.048 63.200 0.395 0.000 0.891 88 S HN 0.453 nan 8.310 nan 0.000 0.442 89 M N 0.930 120.735 119.600 0.342 0.000 2.073 89 M HA -0.057 4.423 4.480 -0.000 0.000 0.258 89 M C 1.915 178.396 176.300 0.302 0.000 1.070 89 M CA 1.233 56.696 55.300 0.272 0.000 1.103 89 M CB -1.696 31.020 32.600 0.193 0.000 1.321 89 M HN 0.307 nan 8.290 nan 0.000 0.405 90 F N 0.018 120.051 119.950 0.138 0.000 2.115 90 F HA -0.303 4.223 4.527 -0.000 0.000 0.300 90 F C 1.999 177.728 175.800 -0.117 0.000 1.092 90 F CA 1.782 59.772 58.000 -0.016 0.000 1.245 90 F CB -0.407 38.532 39.000 -0.102 0.000 0.995 90 F HN 0.019 nan 8.300 nan 0.000 0.481 91 F N -0.210 119.903 119.950 0.271 0.000 2.118 91 F HA -0.119 4.408 4.527 -0.000 0.000 0.293 91 F C 2.418 178.493 175.800 0.458 0.000 1.102 91 F CA 1.255 59.365 58.000 0.183 0.000 1.247 91 F CB -0.721 38.227 39.000 -0.087 0.000 1.017 91 F HN -0.161 nan 8.300 nan 0.000 0.475 92 I N -0.214 120.886 120.570 0.884 0.000 2.181 92 I HA -0.431 3.739 4.170 -0.000 0.000 0.247 92 I C 2.284 178.604 176.117 0.339 0.000 1.081 92 I CA 1.566 63.221 61.300 0.590 0.000 1.340 92 I CB -0.839 37.344 38.000 0.304 0.000 1.036 92 I HN 0.312 nan 8.210 nan 0.000 0.417 93 C N -0.181 119.239 119.300 0.202 0.000 2.466 93 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 93 C C 2.629 177.576 174.990 -0.071 0.000 1.288 93 C CA -0.192 58.894 59.018 0.114 0.000 1.722 93 C CB -1.098 26.712 27.740 0.117 0.000 2.017 93 C HN 0.451 nan 8.230 nan 0.000 0.488 94 L N 0.443 121.530 121.223 -0.226 0.000 2.042 94 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 94 L C 2.261 178.974 176.870 -0.262 0.000 1.076 94 L CA 1.964 56.593 54.840 -0.350 0.000 0.749 94 L CB -1.266 40.422 42.059 -0.618 0.000 0.893 94 L HN 0.384 nan 8.230 nan 0.000 0.432 95 Y N -1.911 118.397 120.300 0.013 0.000 2.373 95 Y HA -0.157 4.393 4.550 -0.000 0.000 0.293 95 Y C 2.387 178.248 175.900 -0.064 0.000 1.129 95 Y CA 0.640 58.745 58.100 0.007 0.000 1.226 95 Y CB -0.510 37.998 38.460 0.079 0.000 1.000 95 Y HN 0.128 nan 8.280 nan 0.000 0.549 96 M N -1.047 118.519 119.600 -0.056 0.000 2.099 96 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 96 M C 1.987 178.151 176.300 -0.226 0.000 1.067 96 M CA 1.726 56.818 55.300 -0.346 0.000 1.124 96 M CB -1.484 30.297 32.600 -1.365 0.000 1.353 96 M HN 0.297 nan 8.290 nan 0.000 0.410 97 H N 0.786 119.707 119.070 -0.249 0.000 2.321 97 H HA -0.111 4.445 4.556 -0.000 0.000 0.295 97 H C 2.045 177.343 175.328 -0.050 0.000 1.102 97 H CA 2.111 58.098 56.048 -0.102 0.000 1.266 97 H CB -0.205 29.506 29.762 -0.084 0.000 1.363 97 H HN 0.097 nan 8.280 nan 0.000 0.492 98 V N -0.497 119.419 119.914 0.004 0.000 2.453 98 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 98 V C 2.689 178.842 176.094 0.097 0.000 1.048 98 V CA 1.613 63.944 62.300 0.051 0.000 1.049 98 V CB -1.058 30.787 31.823 0.037 0.000 0.672 98 V HN 0.674 nan 8.190 nan 0.000 0.457 99 G N 0.169 108.992 108.800 0.038 0.000 2.448 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 99 G C 1.704 176.556 174.900 -0.080 0.000 1.127 99 G CA 0.894 46.036 45.100 0.070 0.000 0.766 99 G HN 0.517 nan 8.290 nan 0.000 0.552 100 R N 0.167 120.571 120.500 -0.160 0.000 2.161 100 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 100 R C 2.328 178.591 176.300 -0.062 0.000 1.055 100 R CA 1.137 57.107 56.100 -0.216 0.000 0.996 100 R CB -0.359 29.750 30.300 -0.319 0.000 0.901 100 R HN 0.210 nan 8.270 nan 0.000 0.456 101 G N 0.370 109.165 108.800 -0.008 0.000 2.939 101 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 101 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 101 G C 1.230 176.199 174.900 0.114 0.000 1.160 101 G CA -0.301 44.867 45.100 0.114 0.000 0.770 101 G HN 0.184 nan 8.290 nan 0.000 0.543 102 L N -0.966 120.299 121.223 0.070 0.000 2.341 102 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 102 L C 2.252 179.041 176.870 -0.135 0.000 1.115 102 L CA 0.650 55.504 54.840 0.023 0.000 0.820 102 L CB -0.032 42.187 42.059 0.265 0.000 0.944 102 L HN 0.334 nan 8.230 nan 0.000 0.452 103 Y N -1.158 118.797 120.300 -0.574 0.000 2.239 103 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 103 Y C 1.791 177.272 175.900 -0.699 0.000 1.126 103 Y CA 1.139 58.579 58.100 -1.100 0.000 1.128 103 Y CB -0.106 37.357 38.460 -1.661 0.000 1.066 103 Y HN 0.013 nan 8.280 nan 0.000 0.516 104 Y N 0.380 120.557 120.300 -0.204 0.000 2.490 104 Y HA 0.279 4.829 4.550 -0.000 0.000 0.281 104 Y C 1.762 177.605 175.900 -0.096 0.000 1.174 104 Y CA 0.344 58.364 58.100 -0.132 0.000 1.295 104 Y CB -0.083 38.428 38.460 0.086 0.000 1.062 104 Y HN 0.321 nan 8.280 nan 0.000 0.522 105 G N -0.680 108.126 108.800 0.010 0.000 2.147 105 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 105 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 105 G C 1.154 175.870 174.900 -0.306 0.000 1.005 105 G CA 0.603 45.533 45.100 -0.284 0.000 0.713 105 G HN 0.361 nan 8.290 nan 0.000 0.515 106 S N -0.628 115.093 115.700 0.036 0.000 2.447 106 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 106 S C 1.823 176.571 174.600 0.245 0.000 1.006 106 S CA 1.510 59.878 58.200 0.281 0.000 0.957 106 S CB -0.374 63.006 63.200 0.300 0.000 0.773 106 S HN 1.060 nan 8.310 nan 0.000 0.507 107 Y N 1.369 121.594 120.300 -0.125 0.000 2.680 107 Y HA 0.123 4.673 4.550 -0.000 0.000 0.303 107 Y C 1.841 177.575 175.900 -0.277 0.000 1.166 107 Y CA 0.378 58.224 58.100 -0.423 0.000 1.344 107 Y CB -1.558 36.026 38.460 -1.461 0.000 1.002 107 Y HN -0.037 nan 8.280 nan 0.000 0.537 108 T N 1.006 115.121 114.554 -0.731 0.000 2.759 108 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 108 T C 0.328 174.813 174.700 -0.359 0.000 1.042 108 T CA 1.197 62.893 62.100 -0.674 0.000 1.140 108 T CB -0.682 67.713 68.868 -0.787 0.000 0.864 108 T HN 0.378 nan 8.240 nan 0.000 0.455 109 F N 2.274 122.154 119.950 -0.117 0.000 2.591 109 F HA 0.165 4.692 4.527 -0.000 0.000 0.378 109 F C 1.382 177.211 175.800 0.048 0.000 1.181 109 F CA -0.767 57.227 58.000 -0.011 0.000 1.340 109 F CB -1.062 37.965 39.000 0.045 0.000 1.749 109 F HN -0.011 nan 8.300 nan 0.000 0.662 110 L N 1.016 122.312 121.223 0.122 0.000 2.026 110 L HA -0.352 3.988 4.340 -0.000 0.000 0.231 110 L C 2.174 179.132 176.870 0.147 0.000 1.095 110 L CA 2.120 57.045 54.840 0.142 0.000 0.810 110 L CB -0.576 41.517 42.059 0.058 0.000 0.909 110 L HN 0.358 nan 8.230 nan 0.000 0.444 111 E N -1.332 118.875 120.200 0.011 0.000 2.065 111 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 111 E C 2.028 178.537 176.600 -0.152 0.000 1.016 111 E CA 2.329 58.599 56.400 -0.216 0.000 0.818 111 E CB -0.676 28.731 29.700 -0.488 0.000 0.749 111 E HN 0.565 nan 8.360 nan 0.000 0.453 112 T N -0.025 114.556 114.554 0.045 0.000 2.867 112 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 112 T C 1.200 176.071 174.700 0.284 0.000 1.057 112 T CA 0.977 63.174 62.100 0.161 0.000 1.136 112 T CB -0.281 68.653 68.868 0.110 0.000 0.874 112 T HN 0.404 nan 8.240 nan 0.000 0.466 113 W N 2.135 123.497 121.300 0.102 0.000 2.453 113 W HA -0.068 4.592 4.660 -0.000 0.000 0.289 113 W C 1.468 178.005 176.519 0.030 0.000 1.215 113 W CA 0.396 57.800 57.345 0.097 0.000 1.297 113 W CB -0.149 29.391 29.460 0.133 0.000 1.113 113 W HN 0.206 nan 8.180 nan 0.000 0.551 114 N N 1.051 119.790 118.700 0.066 0.000 2.309 114 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 114 N C 1.372 176.805 175.510 -0.128 0.000 1.018 114 N CA 1.444 54.450 53.050 -0.073 0.000 0.876 114 N CB -0.398 38.081 38.487 -0.013 0.000 0.972 114 N HN 0.159 nan 8.380 nan 0.000 0.434 115 I N 0.869 121.389 120.570 -0.084 0.000 2.333 115 I HA -0.025 4.145 4.170 -0.000 0.000 0.246 115 I C 2.485 178.467 176.117 -0.225 0.000 1.106 115 I CA 0.368 61.622 61.300 -0.077 0.000 1.411 115 I CB -1.603 36.434 38.000 0.062 0.000 1.082 115 I HN 0.029 nan 8.210 nan 0.000 0.420 116 G N 0.943 109.562 108.800 -0.302 0.000 2.628 116 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 116 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 116 G C 1.846 176.486 174.900 -0.434 0.000 1.240 116 G CA 1.630 46.429 45.100 -0.501 0.000 0.792 116 G HN 0.251 nan 8.290 nan 0.000 0.593 117 V N 1.197 120.802 119.914 -0.516 0.000 2.311 117 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 117 V C 2.769 178.724 176.094 -0.231 0.000 1.077 117 V CA 1.818 63.875 62.300 -0.405 0.000 1.067 117 V CB -0.400 31.168 31.823 -0.424 0.000 0.659 117 V HN 0.378 nan 8.190 nan 0.000 0.451 118 I N -1.387 119.068 120.570 -0.192 0.000 2.286 118 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 118 I C 2.343 178.395 176.117 -0.108 0.000 1.104 118 I CA 1.384 62.614 61.300 -0.115 0.000 1.397 118 I CB -0.528 37.422 38.000 -0.084 0.000 1.072 118 I HN 0.314 nan 8.210 nan 0.000 0.417 119 L N 0.502 121.628 121.223 -0.161 0.000 1.989 119 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 119 L C 2.474 179.273 176.870 -0.118 0.000 1.071 119 L CA 1.728 56.478 54.840 -0.151 0.000 0.749 119 L CB -1.244 40.661 42.059 -0.257 0.000 0.890 119 L HN 0.195 nan 8.230 nan 0.000 0.431 120 L N -1.283 119.844 121.223 -0.160 0.000 2.079 120 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 120 L C 2.162 179.017 176.870 -0.026 0.000 1.081 120 L CA 1.753 56.516 54.840 -0.130 0.000 0.752 120 L CB -0.598 41.359 42.059 -0.169 0.000 0.896 120 L HN 0.255 nan 8.230 nan 0.000 0.433 121 L N -1.480 119.730 121.223 -0.023 0.000 2.509 121 L HA 0.017 4.357 4.340 -0.000 0.000 0.222 121 L C 1.963 178.860 176.870 0.045 0.000 1.123 121 L CA 1.085 55.947 54.840 0.036 0.000 0.856 121 L CB -0.305 41.756 42.059 0.003 0.000 0.985 121 L HN 0.260 nan 8.230 nan 0.000 0.456 122 T N -1.890 112.673 114.554 0.014 0.000 2.896 122 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 122 T C 1.814 176.542 174.700 0.046 0.000 1.050 122 T CA 1.308 63.424 62.100 0.027 0.000 1.140 122 T CB 0.051 68.920 68.868 0.001 0.000 0.877 122 T HN 0.088 nan 8.240 nan 0.000 0.457 123 V N 1.355 121.279 119.914 0.016 0.000 2.548 123 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 123 V C 2.354 178.546 176.094 0.163 0.000 1.055 123 V CA 1.318 63.590 62.300 -0.045 0.000 1.065 123 V CB -0.492 31.238 31.823 -0.156 0.000 0.681 123 V HN 0.460 nan 8.190 nan 0.000 0.462 124 M N -0.264 119.507 119.600 0.285 0.000 2.159 124 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 124 M C 2.201 178.790 176.300 0.482 0.000 1.063 124 M CA 2.104 57.743 55.300 0.566 0.000 1.110 124 M CB -0.435 32.459 32.600 0.489 0.000 1.374 124 M HN 0.378 nan 8.290 nan 0.000 0.411 125 A N -0.904 122.086 122.820 0.282 0.000 1.930 125 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 125 A C 2.172 179.989 177.584 0.388 0.000 1.176 125 A CA 1.831 54.031 52.037 0.271 0.000 0.632 125 A CB -0.956 18.145 19.000 0.169 0.000 0.819 125 A HN 0.396 nan 8.150 nan 0.000 0.445 126 T N 0.311 115.049 114.554 0.306 0.000 2.708 126 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 126 T C 2.197 177.170 174.700 0.455 0.000 1.037 126 T CA 1.599 63.886 62.100 0.312 0.000 1.146 126 T CB -0.383 68.524 68.868 0.064 0.000 0.865 126 T HN 0.559 nan 8.240 nan 0.000 0.435 127 A N 0.538 123.629 122.820 0.451 0.000 2.015 127 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 127 A C 1.957 179.889 177.584 0.580 0.000 1.163 127 A CA 1.074 53.416 52.037 0.508 0.000 0.646 127 A CB -0.847 18.485 19.000 0.553 0.000 0.806 127 A HN 0.524 nan 8.150 nan 0.000 0.448 128 F N -0.079 120.142 119.950 0.451 0.000 2.259 128 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 128 F C 2.094 178.030 175.800 0.226 0.000 1.088 128 F CA 1.699 59.877 58.000 0.297 0.000 1.358 128 F CB -0.111 38.959 39.000 0.116 0.000 1.040 128 F HN 0.149 nan 8.300 nan 0.000 0.505 129 M N -0.920 118.872 119.600 0.320 0.000 2.299 129 M HA 0.116 4.596 4.480 -0.000 0.000 0.264 129 M C 2.510 178.812 176.300 0.004 0.000 1.095 129 M CA 1.122 56.567 55.300 0.242 0.000 1.165 129 M CB -1.060 31.930 32.600 0.651 0.000 1.349 129 M HN 0.162 nan 8.290 nan 0.000 0.446 130 G N -0.286 108.445 108.800 -0.115 0.000 2.485 130 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 130 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 130 G C 1.314 176.122 174.900 -0.152 0.000 1.115 130 G CA 0.842 45.595 45.100 -0.579 0.000 0.751 130 G HN 0.402 nan 8.290 nan 0.000 0.567 131 Y N 0.776 120.984 120.300 -0.153 0.000 2.516 131 Y HA 0.133 4.683 4.550 -0.000 0.000 0.291 131 Y C 2.462 178.268 175.900 -0.158 0.000 1.131 131 Y CA 0.229 58.250 58.100 -0.131 0.000 1.281 131 Y CB 0.204 38.605 38.460 -0.097 0.000 1.013 131 Y HN 0.072 nan 8.280 nan 0.000 0.554 132 V N -0.481 119.276 119.914 -0.262 0.000 2.992 132 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 132 V C 2.328 178.408 176.094 -0.023 0.000 1.090 132 V CA 0.736 62.864 62.300 -0.288 0.000 1.101 132 V CB -0.455 31.084 31.823 -0.474 0.000 0.743 132 V HN 0.287 nan 8.190 nan 0.000 0.468 133 L N 0.561 121.771 121.223 -0.021 0.000 2.011 133 L HA -0.230 4.110 4.340 -0.000 0.000 0.225 133 L C 0.151 177.171 176.870 0.250 0.000 1.084 133 L CA 2.271 57.177 54.840 0.110 0.000 0.791 133 L CB -2.419 39.581 42.059 -0.099 0.000 0.898 133 L HN 0.344 nan 8.230 nan 0.000 0.440 134 P HA -0.270 nan 4.420 nan 0.000 0.218 134 P C 0.389 177.879 177.300 0.316 0.000 1.152 134 P CA 1.518 64.716 63.100 0.164 0.000 0.857 134 P CB -0.093 31.582 31.700 -0.042 0.000 0.787 135 W N -1.754 119.538 121.300 -0.014 0.000 3.770 135 W HA -0.123 4.537 4.660 -0.000 0.000 0.365 135 W C -0.238 176.356 176.519 0.124 0.000 1.411 135 W CA -0.131 57.245 57.345 0.053 0.000 0.724 135 W CB -1.458 28.064 29.460 0.104 0.000 2.543 135 W HN -0.044 nan 8.180 nan 0.000 1.240 136 G N 1.018 109.832 108.800 0.023 0.000 2.410 136 G HA2 0.328 4.288 3.960 -0.000 0.000 0.330 136 G HA3 0.328 4.288 3.960 -0.000 0.000 0.330 136 G C 0.356 175.198 174.900 -0.097 0.000 1.142 136 G CA 0.342 45.469 45.100 0.045 0.000 0.902 136 G HN 0.167 nan 8.290 nan 0.000 0.491 137 Q N 0.324 120.104 119.800 -0.033 0.000 2.146 137 Q HA -0.305 4.035 4.340 -0.000 0.000 0.217 137 Q C 2.398 178.477 176.000 0.132 0.000 1.023 137 Q CA 2.600 58.439 55.803 0.060 0.000 0.903 137 Q CB -0.334 28.430 28.738 0.043 0.000 0.990 137 Q HN 0.607 nan 8.270 nan 0.000 0.413 138 M N -0.640 118.972 119.600 0.020 0.000 2.067 138 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 138 M C 2.019 178.274 176.300 -0.075 0.000 1.069 138 M CA 2.198 57.512 55.300 0.023 0.000 1.117 138 M CB -0.830 31.802 32.600 0.054 0.000 1.334 138 M HN 0.336 nan 8.290 nan 0.000 0.407 139 S N 0.054 115.560 115.700 -0.324 0.000 2.365 139 S HA -0.234 4.236 4.470 -0.000 0.000 0.221 139 S C 1.920 176.302 174.600 -0.363 0.000 1.037 139 S CA 1.676 59.595 58.200 -0.468 0.000 1.060 139 S CB -1.586 61.291 63.200 -0.539 0.000 0.974 139 S HN 0.518 nan 8.310 nan 0.000 0.427 140 F N 1.400 120.988 119.950 -0.603 0.000 2.048 140 F HA -0.251 4.276 4.527 -0.000 0.000 0.296 140 F C 2.110 177.513 175.800 -0.662 0.000 1.109 140 F CA 1.924 59.402 58.000 -0.869 0.000 1.214 140 F CB -0.580 37.773 39.000 -1.077 0.000 0.963 140 F HN 0.205 nan 8.300 nan 0.000 0.491 141 W N 0.065 121.324 121.300 -0.068 0.000 2.418 141 W HA 0.083 4.743 4.660 -0.000 0.000 0.292 141 W C 2.667 179.121 176.519 -0.109 0.000 1.213 141 W CA 1.234 58.545 57.345 -0.057 0.000 1.283 141 W CB -1.260 28.211 29.460 0.019 0.000 1.119 141 W HN 0.126 nan 8.180 nan 0.000 0.542 142 G N 0.410 109.249 108.800 0.064 0.000 2.446 142 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 142 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 142 G C 1.657 176.544 174.900 -0.021 0.000 1.168 142 G CA 1.526 46.636 45.100 0.017 0.000 0.771 142 G HN 0.298 nan 8.290 nan 0.000 0.551 143 A N 0.413 123.094 122.820 -0.232 0.000 2.014 143 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 143 A C 2.561 180.119 177.584 -0.043 0.000 1.163 143 A CA 2.281 54.201 52.037 -0.195 0.000 0.652 143 A CB -0.705 17.977 19.000 -0.531 0.000 0.808 143 A HN 0.377 nan 8.150 nan 0.000 0.449 144 T N -0.677 113.734 114.554 -0.238 0.000 2.777 144 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 144 T C 1.741 176.536 174.700 0.159 0.000 1.040 144 T CA 1.538 63.560 62.100 -0.130 0.000 1.141 144 T CB -0.653 67.974 68.868 -0.401 0.000 0.868 144 T HN 0.138 nan 8.240 nan 0.000 0.444 145 V N 1.373 121.377 119.914 0.150 0.000 2.548 145 V HA -0.053 4.067 4.120 -0.000 0.000 0.249 145 V C 2.519 178.725 176.094 0.188 0.000 1.055 145 V CA 0.831 63.246 62.300 0.193 0.000 1.065 145 V CB -0.671 31.277 31.823 0.208 0.000 0.681 145 V HN 0.353 nan 8.190 nan 0.000 0.462 146 I N 0.411 121.108 120.570 0.212 0.000 2.162 146 I HA -0.143 4.027 4.170 -0.000 0.000 0.238 146 I C 2.616 178.814 176.117 0.135 0.000 1.076 146 I CA 1.716 63.114 61.300 0.163 0.000 1.353 146 I CB -1.791 36.345 38.000 0.228 0.000 1.063 146 I HN 0.259 nan 8.210 nan 0.000 0.408 147 T N 1.438 116.150 114.554 0.264 0.000 2.665 147 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 147 T C 1.768 176.513 174.700 0.076 0.000 1.035 147 T CA 1.922 64.154 62.100 0.221 0.000 1.151 147 T CB -0.385 68.800 68.868 0.530 0.000 0.862 147 T HN 0.205 nan 8.240 nan 0.000 0.438 148 N N 0.879 119.689 118.700 0.183 0.000 2.381 148 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 148 N C 1.478 177.010 175.510 0.037 0.000 1.025 148 N CA 0.341 53.453 53.050 0.103 0.000 0.888 148 N CB -0.485 38.153 38.487 0.251 0.000 0.965 148 N HN 0.220 nan 8.380 nan 0.000 0.438 149 L N -0.024 121.224 121.223 0.043 0.000 2.456 149 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 149 L C 1.594 178.446 176.870 -0.030 0.000 1.148 149 L CA 0.747 55.589 54.840 0.005 0.000 0.825 149 L CB -0.322 41.737 42.059 -0.000 0.000 0.937 149 L HN 0.151 nan 8.230 nan 0.000 0.450 150 L N -1.289 119.905 121.223 -0.048 0.000 2.446 150 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 150 L C 2.351 179.178 176.870 -0.073 0.000 1.116 150 L CA 1.278 56.077 54.840 -0.069 0.000 0.844 150 L CB -0.447 41.555 42.059 -0.095 0.000 0.970 150 L HN 0.440 nan 8.230 nan 0.000 0.457 151 S N -1.588 114.065 115.700 -0.078 0.000 2.660 151 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 151 S C 1.878 176.453 174.600 -0.042 0.000 0.963 151 S CA 0.427 58.583 58.200 -0.074 0.000 0.932 151 S CB -0.377 62.771 63.200 -0.086 0.000 0.775 151 S HN 0.314 nan 8.310 nan 0.000 0.531 152 A N 1.133 123.933 122.820 -0.033 0.000 2.014 152 A HA 0.276 4.596 4.320 -0.000 0.000 0.218 152 A C 0.712 178.285 177.584 -0.018 0.000 1.163 152 A CA 0.194 52.217 52.037 -0.023 0.000 0.652 152 A CB -0.587 18.400 19.000 -0.023 0.000 0.808 152 A HN 0.528 nan 8.150 nan 0.000 0.449 153 I N 1.175 121.734 120.570 -0.019 0.000 2.683 153 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 153 I C -1.083 175.039 176.117 0.009 0.000 1.175 153 I CA -1.539 59.762 61.300 0.001 0.000 1.429 153 I CB 0.403 38.402 38.000 -0.002 0.000 1.371 153 I HN 0.094 nan 8.210 nan 0.000 0.569 154 P HA -0.139 nan 4.420 nan 0.000 0.214 154 P C 1.404 178.675 177.300 -0.048 0.000 1.162 154 P CA 1.657 64.767 63.100 0.016 0.000 0.874 154 P CB 0.058 31.825 31.700 0.110 0.000 0.784 155 Y N -0.213 120.068 120.300 -0.031 0.000 2.230 155 Y HA 0.017 4.567 4.550 -0.000 0.000 0.294 155 Y C 2.566 178.443 175.900 -0.039 0.000 1.120 155 Y CA 0.932 59.013 58.100 -0.032 0.000 1.129 155 Y CB -0.847 37.594 38.460 -0.032 0.000 1.040 155 Y HN -0.162 nan 8.280 nan 0.000 0.519 156 I N -3.324 117.308 120.570 0.104 0.000 2.522 156 I HA 0.227 4.397 4.170 -0.000 0.000 0.240 156 I C 2.498 178.602 176.117 -0.023 0.000 1.078 156 I CA 0.899 62.210 61.300 0.018 0.000 1.422 156 I CB -1.419 36.573 38.000 -0.013 0.000 1.188 156 I HN 0.182 nan 8.210 nan 0.000 0.442 157 G N 2.418 111.201 108.800 -0.028 0.000 3.761 157 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.287 157 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.287 157 G C 1.461 176.312 174.900 -0.081 0.000 1.028 157 G CA 3.371 48.438 45.100 -0.055 0.000 0.969 157 G HN 0.545 nan 8.290 nan 0.000 1.348 158 T N 0.867 115.380 114.554 -0.069 0.000 2.594 158 T HA -0.325 4.025 4.350 -0.000 0.000 0.266 158 T C 2.074 176.731 174.700 -0.072 0.000 1.070 158 T CA 1.884 63.943 62.100 -0.068 0.000 1.166 158 T CB -0.593 68.255 68.868 -0.033 0.000 0.862 158 T HN 0.428 nan 8.240 nan 0.000 0.436 159 N N 1.196 119.867 118.700 -0.047 0.000 2.025 159 N HA -0.061 4.679 4.740 -0.000 0.000 0.194 159 N C 1.924 177.402 175.510 -0.053 0.000 1.044 159 N CA 1.300 54.326 53.050 -0.039 0.000 0.851 159 N CB -0.759 37.709 38.487 -0.032 0.000 1.036 159 N HN 0.315 nan 8.380 nan 0.000 0.422 160 L N 1.313 122.495 121.223 -0.068 0.000 2.021 160 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 160 L C 2.157 178.983 176.870 -0.073 0.000 1.074 160 L CA 1.494 56.306 54.840 -0.047 0.000 0.760 160 L CB -0.861 41.152 42.059 -0.077 0.000 0.889 160 L HN -0.039 nan 8.230 nan 0.000 0.433 161 V N 0.082 119.858 119.914 -0.229 0.000 2.469 161 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 161 V C 2.478 178.178 176.094 -0.657 0.000 1.064 161 V CA 2.198 64.183 62.300 -0.525 0.000 1.066 161 V CB -0.647 30.737 31.823 -0.732 0.000 0.667 161 V HN 0.605 nan 8.190 nan 0.000 0.461 162 E N -1.822 118.168 120.200 -0.351 0.000 2.358 162 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 162 E C 1.825 178.405 176.600 -0.034 0.000 1.010 162 E CA 1.040 57.325 56.400 -0.192 0.000 0.856 162 E CB -0.097 29.496 29.700 -0.178 0.000 0.795 162 E HN 0.823 nan 8.360 nan 0.000 0.504 163 W N 1.387 122.579 121.300 -0.180 0.000 2.488 163 W HA -0.003 4.657 4.660 -0.000 0.000 0.304 163 W C 1.731 178.203 176.519 -0.078 0.000 1.175 163 W CA 0.784 58.062 57.345 -0.111 0.000 1.365 163 W CB -0.284 29.113 29.460 -0.105 0.000 1.131 163 W HN -0.140 nan 8.180 nan 0.000 0.520 164 I N -0.053 120.497 120.570 -0.033 0.000 2.113 164 I HA -0.389 3.781 4.170 -0.000 0.000 0.242 164 I C 2.153 178.221 176.117 -0.082 0.000 1.064 164 I CA 1.944 63.118 61.300 -0.209 0.000 1.320 164 I CB -0.968 36.983 38.000 -0.082 0.000 1.028 164 I HN 0.074 nan 8.210 nan 0.000 0.406 165 W N 0.756 122.008 121.300 -0.080 0.000 2.465 165 W HA 0.123 4.783 4.660 -0.000 0.000 0.268 165 W C 1.865 178.328 176.519 -0.094 0.000 1.242 165 W CA 1.190 58.514 57.345 -0.035 0.000 1.248 165 W CB -1.451 28.002 29.460 -0.011 0.000 1.118 165 W HN 0.370 nan 8.180 nan 0.000 0.587 166 G N 0.725 109.559 108.800 0.057 0.000 2.272 166 G HA2 0.116 4.076 3.960 -0.000 0.000 0.280 166 G HA3 0.116 4.076 3.960 -0.000 0.000 0.280 166 G C 0.452 175.357 174.900 0.009 0.000 1.067 166 G CA 0.557 45.632 45.100 -0.041 0.000 0.902 166 G HN 0.779 nan 8.290 nan 0.000 0.500 167 G N -2.263 106.551 108.800 0.023 0.000 2.344 167 G HA2 0.500 4.460 3.960 -0.000 0.000 0.282 167 G HA3 0.500 4.460 3.960 -0.000 0.000 0.282 167 G C 0.047 174.915 174.900 -0.053 0.000 1.281 167 G CA 0.090 45.154 45.100 -0.060 0.000 0.877 167 G HN 0.446 nan 8.290 nan 0.000 0.494 168 F N 1.166 121.257 119.950 0.233 0.000 2.754 168 F HA 0.379 4.906 4.527 -0.000 0.000 0.297 168 F C 1.917 177.851 175.800 0.223 0.000 1.122 168 F CA 1.005 59.179 58.000 0.290 0.000 1.400 168 F CB 0.790 39.891 39.000 0.168 0.000 1.117 168 F HN 0.620 nan 8.300 nan 0.000 0.587 169 S N -1.269 114.489 115.700 0.097 0.000 4.094 169 S HA 0.437 4.907 4.470 -0.000 0.000 0.236 169 S C 0.021 174.168 174.600 -0.754 0.000 1.056 169 S CA -0.179 57.782 58.200 -0.399 0.000 1.564 169 S CB 0.902 64.008 63.200 -0.156 0.000 1.097 169 S HN -0.263 nan 8.310 nan 0.000 0.734 170 V N 2.151 121.724 119.914 -0.570 0.000 2.915 170 V HA 0.397 4.517 4.120 -0.000 0.000 0.364 170 V C -0.341 175.776 176.094 0.038 0.000 1.354 170 V CA -0.371 61.665 62.300 -0.440 0.000 1.213 170 V CB -0.226 31.099 31.823 -0.829 0.000 1.268 170 V HN 0.599 nan 8.190 nan 0.000 0.557 171 D N 0.708 121.138 120.400 0.050 0.000 2.289 171 D HA 0.129 4.769 4.640 -0.000 0.000 0.266 171 D C 1.448 177.732 176.300 -0.028 0.000 1.243 171 D CA -0.114 53.952 54.000 0.110 0.000 1.019 171 D CB 0.651 41.506 40.800 0.091 0.000 1.126 171 D HN 0.088 nan 8.370 nan 0.000 0.541 172 K N 0.436 120.785 120.400 -0.084 0.000 2.066 172 K HA -0.305 4.015 4.320 -0.000 0.000 0.221 172 K C 1.931 178.473 176.600 -0.096 0.000 1.056 172 K CA 2.224 58.416 56.287 -0.158 0.000 0.950 172 K CB -0.500 31.934 32.500 -0.109 0.000 0.726 172 K HN 0.401 nan 8.250 nan 0.000 0.456 173 A N 0.840 123.639 122.820 -0.035 0.000 1.900 173 A HA -0.365 3.955 4.320 -0.000 0.000 0.225 173 A C 2.405 180.005 177.584 0.027 0.000 1.414 173 A CA 2.962 54.994 52.037 -0.008 0.000 0.702 173 A CB -1.597 17.410 19.000 0.010 0.000 0.845 173 A HN 0.458 nan 8.150 nan 0.000 0.478 174 T N -0.911 113.688 114.554 0.074 0.000 2.737 174 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 174 T C 1.819 176.742 174.700 0.371 0.000 1.038 174 T CA 1.462 63.707 62.100 0.241 0.000 1.144 174 T CB -0.354 68.715 68.868 0.335 0.000 0.866 174 T HN 0.378 nan 8.240 nan 0.000 0.434 175 L N 0.838 122.129 121.223 0.114 0.000 2.187 175 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 175 L C 2.369 179.332 176.870 0.155 0.000 1.100 175 L CA 1.764 56.630 54.840 0.043 0.000 0.765 175 L CB -0.904 40.809 42.059 -0.576 0.000 0.904 175 L HN 0.186 nan 8.230 nan 0.000 0.437 176 T N -1.064 113.542 114.554 0.086 0.000 2.896 176 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 176 T C 2.002 176.828 174.700 0.210 0.000 1.050 176 T CA 0.996 63.174 62.100 0.131 0.000 1.140 176 T CB -0.026 68.864 68.868 0.037 0.000 0.877 176 T HN 0.305 nan 8.240 nan 0.000 0.457 177 R N 0.140 120.731 120.500 0.153 0.000 2.083 177 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 177 R C 2.086 178.565 176.300 0.299 0.000 1.137 177 R CA 1.680 57.882 56.100 0.171 0.000 0.951 177 R CB -0.483 29.825 30.300 0.013 0.000 0.851 177 R HN 0.375 nan 8.270 nan 0.000 0.434 178 F N -0.687 119.473 119.950 0.350 0.000 2.126 178 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 178 F C 2.116 178.131 175.800 0.359 0.000 1.096 178 F CA 1.106 59.313 58.000 0.344 0.000 1.255 178 F CB -0.582 38.538 39.000 0.201 0.000 0.997 178 F HN 0.007 nan 8.300 nan 0.000 0.479 179 F N 0.993 121.135 119.950 0.320 0.000 2.126 179 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 179 F C 2.277 178.220 175.800 0.239 0.000 1.096 179 F CA 1.189 59.338 58.000 0.249 0.000 1.255 179 F CB -0.753 38.379 39.000 0.220 0.000 0.997 179 F HN -0.078 nan 8.300 nan 0.000 0.479 180 A N -0.291 122.568 122.820 0.064 0.000 1.898 180 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 180 A C 2.071 179.522 177.584 -0.221 0.000 1.181 180 A CA 1.616 53.511 52.037 -0.237 0.000 0.620 180 A CB -1.426 17.338 19.000 -0.394 0.000 0.819 180 A HN 0.406 nan 8.150 nan 0.000 0.442 181 F N -1.002 118.982 119.950 0.056 0.000 2.206 181 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 181 F C 2.256 178.149 175.800 0.154 0.000 1.090 181 F CA 1.494 59.541 58.000 0.078 0.000 1.323 181 F CB -0.786 38.231 39.000 0.029 0.000 1.028 181 F HN 0.468 nan 8.300 nan 0.000 0.492 182 H N -0.781 118.438 119.070 0.248 0.000 2.387 182 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 182 H C 2.024 177.405 175.328 0.088 0.000 1.090 182 H CA 1.838 57.987 56.048 0.169 0.000 1.332 182 H CB -0.422 29.441 29.762 0.168 0.000 1.386 182 H HN 0.189 nan 8.280 nan 0.000 0.516 183 F N -0.112 119.791 119.950 -0.077 0.000 2.259 183 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 183 F C 2.089 177.936 175.800 0.078 0.000 1.088 183 F CA 0.931 58.860 58.000 -0.118 0.000 1.358 183 F CB -0.123 38.694 39.000 -0.305 0.000 1.040 183 F HN 0.302 nan 8.300 nan 0.000 0.505 184 I N -0.889 119.893 120.570 0.353 0.000 3.968 184 I HA -0.028 4.142 4.170 -0.000 0.000 0.328 184 I C 1.607 177.873 176.117 0.248 0.000 1.290 184 I CA 0.190 61.706 61.300 0.362 0.000 1.163 184 I CB 0.072 38.157 38.000 0.142 0.000 1.024 184 I HN 0.122 nan 8.210 nan 0.000 0.413 185 L N 2.421 123.733 121.223 0.149 0.000 2.044 185 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 185 L C -0.825 176.041 176.870 -0.007 0.000 1.075 185 L CA 2.244 57.137 54.840 0.089 0.000 0.747 185 L CB -1.592 40.517 42.059 0.082 0.000 0.903 185 L HN 0.037 nan 8.230 nan 0.000 0.435 186 P HA -0.142 nan 4.420 nan 0.000 0.219 186 P C 1.363 178.469 177.300 -0.324 0.000 1.146 186 P CA 1.565 64.477 63.100 -0.314 0.000 0.808 186 P CB -0.094 31.296 31.700 -0.517 0.000 0.779 187 F N -1.463 118.455 119.950 -0.054 0.000 2.234 187 F HA 0.000 4.527 4.527 -0.000 0.000 0.296 187 F C 2.243 178.045 175.800 0.003 0.000 1.089 187 F CA 0.785 58.775 58.000 -0.018 0.000 1.343 187 F CB -1.096 37.914 39.000 0.017 0.000 1.040 187 F HN -0.215 nan 8.300 nan 0.000 0.498 188 I N 0.093 120.771 120.570 0.179 0.000 2.179 188 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 188 I C 2.381 178.534 176.117 0.060 0.000 1.088 188 I CA 1.136 62.501 61.300 0.108 0.000 1.357 188 I CB -0.448 37.612 38.000 0.099 0.000 1.051 188 I HN 0.057 nan 8.210 nan 0.000 0.409 189 I N -0.062 120.520 120.570 0.021 0.000 2.185 189 I HA -0.396 3.774 4.170 -0.000 0.000 0.246 189 I C 2.596 178.716 176.117 0.004 0.000 1.088 189 I CA 1.828 63.125 61.300 -0.005 0.000 1.347 189 I CB -0.576 37.395 38.000 -0.048 0.000 1.041 189 I HN 0.391 nan 8.210 nan 0.000 0.415 190 M N 0.229 119.829 119.600 -0.000 0.000 2.159 190 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 190 M C 2.394 178.721 176.300 0.045 0.000 1.063 190 M CA 1.977 57.286 55.300 0.016 0.000 1.110 190 M CB -0.127 32.475 32.600 0.002 0.000 1.374 190 M HN 0.277 nan 8.290 nan 0.000 0.411 191 A N 0.317 123.171 122.820 0.058 0.000 1.930 191 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 191 A C 1.692 179.310 177.584 0.057 0.000 1.175 191 A CA 1.130 53.202 52.037 0.059 0.000 0.627 191 A CB -0.558 18.480 19.000 0.063 0.000 0.815 191 A HN 0.444 nan 8.150 nan 0.000 0.443 192 I N 0.457 121.057 120.570 0.051 0.000 2.179 192 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 192 I C 2.898 179.059 176.117 0.074 0.000 1.088 192 I CA 0.828 62.161 61.300 0.055 0.000 1.357 192 I CB -1.541 36.474 38.000 0.026 0.000 1.051 192 I HN 0.312 nan 8.210 nan 0.000 0.409 193 A N 0.302 123.155 122.820 0.056 0.000 1.892 193 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 193 A C 2.401 180.043 177.584 0.097 0.000 1.188 193 A CA 2.112 54.202 52.037 0.088 0.000 0.631 193 A CB -0.691 18.345 19.000 0.060 0.000 0.822 193 A HN 0.402 nan 8.150 nan 0.000 0.447 194 M N -0.748 118.886 119.600 0.058 0.000 2.296 194 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 194 M C 1.994 178.302 176.300 0.014 0.000 1.064 194 M CA 1.028 56.342 55.300 0.023 0.000 1.109 194 M CB -0.290 32.328 32.600 0.031 0.000 1.396 194 M HN 0.286 nan 8.290 nan 0.000 0.430 195 V N -0.660 119.292 119.914 0.063 0.000 2.427 195 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 195 V C 2.215 178.414 176.094 0.176 0.000 1.051 195 V CA 2.094 64.451 62.300 0.096 0.000 1.048 195 V CB -1.029 30.882 31.823 0.146 0.000 0.666 195 V HN 0.475 nan 8.190 nan 0.000 0.456 196 H N 0.087 119.194 119.070 0.062 0.000 2.293 196 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 196 H C 1.969 177.279 175.328 -0.030 0.000 1.082 196 H CA 2.012 58.090 56.048 0.050 0.000 1.308 196 H CB -0.316 29.448 29.762 0.004 0.000 1.375 196 H HN 0.197 nan 8.280 nan 0.000 0.495 197 L N 0.032 121.133 121.223 -0.204 0.000 2.046 197 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 197 L C 2.636 179.197 176.870 -0.515 0.000 1.077 197 L CA 1.523 56.063 54.840 -0.500 0.000 0.747 197 L CB -1.360 40.409 42.059 -0.483 0.000 0.896 197 L HN 0.447 nan 8.230 nan 0.000 0.432 198 L N -1.124 119.937 121.223 -0.270 0.000 1.957 198 L HA -0.336 4.004 4.340 -0.000 0.000 0.228 198 L C 2.405 179.149 176.870 -0.210 0.000 1.086 198 L CA 2.139 56.843 54.840 -0.227 0.000 0.796 198 L CB -0.747 41.170 42.059 -0.236 0.000 0.900 198 L HN 0.146 nan 8.230 nan 0.000 0.439 199 F N -0.742 119.147 119.950 -0.101 0.000 2.085 199 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 199 F C 2.247 177.988 175.800 -0.098 0.000 1.096 199 F CA 2.064 60.028 58.000 -0.060 0.000 1.227 199 F CB -0.858 38.130 39.000 -0.021 0.000 0.983 199 F HN 0.202 nan 8.300 nan 0.000 0.482 200 L N -1.147 120.033 121.223 -0.071 0.000 2.465 200 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 200 L C 1.859 178.688 176.870 -0.068 0.000 1.145 200 L CA 1.548 56.262 54.840 -0.211 0.000 0.834 200 L CB -0.711 41.086 42.059 -0.437 0.000 0.944 200 L HN 0.222 nan 8.230 nan 0.000 0.451 201 H N -1.529 117.470 119.070 -0.118 0.000 2.548 201 H HA 0.082 4.638 4.556 -0.000 0.000 0.265 201 H C 1.363 176.652 175.328 -0.065 0.000 0.969 201 H CA 0.254 56.229 56.048 -0.123 0.000 1.155 201 H CB 0.558 30.223 29.762 -0.162 0.000 1.394 201 H HN 0.471 nan 8.280 nan 0.000 0.570 202 E N 0.140 120.399 120.200 0.098 0.000 2.385 202 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 202 E C 1.137 177.806 176.600 0.115 0.000 1.013 202 E CA 1.206 57.657 56.400 0.086 0.000 0.866 202 E CB 0.496 30.254 29.700 0.096 0.000 0.832 202 E HN 0.466 nan 8.360 nan 0.000 0.500 203 T N -3.599 111.051 114.554 0.160 0.000 3.080 203 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 203 T C 0.752 175.588 174.700 0.226 0.000 0.926 203 T CA 0.021 62.258 62.100 0.227 0.000 0.883 203 T CB 1.055 70.168 68.868 0.409 0.000 1.194 203 T HN 0.211 nan 8.240 nan 0.000 0.541 204 G N 1.490 110.366 108.800 0.128 0.000 2.880 204 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.617 204 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.617 204 G C -0.433 174.528 174.900 0.103 0.000 1.493 204 G CA -0.456 44.692 45.100 0.080 0.000 0.916 204 G HN 0.609 nan 8.290 nan 0.000 0.553 205 S N 0.535 116.274 115.700 0.064 0.000 2.489 205 S HA 0.335 4.805 4.470 -0.000 0.000 0.277 205 S C 0.983 175.687 174.600 0.174 0.000 1.230 205 S CA -0.258 58.016 58.200 0.123 0.000 1.053 205 S CB 0.884 64.128 63.200 0.073 0.000 0.955 205 S HN 0.803 nan 8.310 nan 0.000 0.488 206 N N 2.277 121.198 118.700 0.368 0.000 2.267 206 N HA -0.020 4.720 4.740 -0.000 0.000 0.226 206 N C -0.339 175.207 175.510 0.061 0.000 1.314 206 N CA 0.122 53.338 53.050 0.277 0.000 0.887 206 N CB 0.264 38.999 38.487 0.414 0.000 1.120 206 N HN 0.750 nan 8.380 nan 0.000 0.440 207 N N -0.028 118.662 118.700 -0.016 0.000 2.509 207 N HA 0.428 5.168 4.740 -0.000 0.000 0.280 207 N C -2.517 172.925 175.510 -0.114 0.000 1.306 207 N CA -1.501 51.399 53.050 -0.251 0.000 0.782 207 N CB 0.750 39.129 38.487 -0.180 0.000 1.493 207 N HN 0.183 nan 8.380 nan 0.000 0.498 208 P HA -0.235 nan 4.420 nan 0.000 0.216 208 P C 1.106 178.416 177.300 0.016 0.000 1.167 208 P CA 2.924 66.028 63.100 0.005 0.000 0.914 208 P CB -0.520 31.204 31.700 0.039 0.000 0.793 209 T N -4.383 110.154 114.554 -0.028 0.000 2.833 209 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 209 T C 1.783 176.513 174.700 0.051 0.000 1.054 209 T CA 1.546 63.643 62.100 -0.004 0.000 1.135 209 T CB -1.241 67.747 68.868 0.200 0.000 0.869 209 T HN 0.360 nan 8.240 nan 0.000 0.466 210 G N 1.058 109.892 108.800 0.056 0.000 2.194 210 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 210 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 210 G C 0.046 174.978 174.900 0.054 0.000 0.987 210 G CA -0.046 45.090 45.100 0.059 0.000 0.635 210 G HN 0.622 nan 8.290 nan 0.000 0.520 211 I N 1.625 122.244 120.570 0.083 0.000 2.577 211 I HA 0.471 4.641 4.170 -0.000 0.000 0.300 211 I C 1.230 177.364 176.117 0.028 0.000 0.990 211 I CA -0.523 60.813 61.300 0.061 0.000 1.283 211 I CB 1.579 39.636 38.000 0.094 0.000 1.411 211 I HN 0.060 nan 8.210 nan 0.000 0.515 212 S N 1.883 117.590 115.700 0.012 0.000 2.552 212 S HA -0.004 4.466 4.470 -0.000 0.000 0.289 212 S C 0.904 175.510 174.600 0.010 0.000 1.304 212 S CA -0.112 58.092 58.200 0.006 0.000 1.063 212 S CB 0.310 63.510 63.200 0.001 0.000 0.848 212 S HN 0.763 nan 8.310 nan 0.000 0.499 213 S N 1.869 117.572 115.700 0.004 0.000 2.568 213 S HA 0.153 4.623 4.470 -0.000 0.000 0.232 213 S C 0.592 175.193 174.600 0.001 0.000 0.975 213 S CA -0.462 57.737 58.200 -0.002 0.000 0.949 213 S CB 0.140 63.328 63.200 -0.021 0.000 0.829 213 S HN 0.631 nan 8.310 nan 0.000 0.479 214 D N 2.527 122.931 120.400 0.006 0.000 2.265 214 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 214 D C 2.113 178.417 176.300 0.007 0.000 0.977 214 D CA 1.322 55.327 54.000 0.008 0.000 0.871 214 D CB -0.225 40.580 40.800 0.009 0.000 0.925 214 D HN 0.566 nan 8.370 nan 0.000 0.485 215 V N -1.880 118.038 119.914 0.006 0.000 3.041 215 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 215 V C 0.436 176.532 176.094 0.002 0.000 1.105 215 V CA 0.947 63.250 62.300 0.005 0.000 1.125 215 V CB 0.172 31.998 31.823 0.006 0.000 0.730 215 V HN -0.128 nan 8.190 nan 0.000 0.479 216 D N 1.026 121.425 120.400 -0.001 0.000 2.364 216 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 216 D C -1.001 175.296 176.300 -0.005 0.000 1.282 216 D CA -0.264 53.731 54.000 -0.007 0.000 0.927 216 D CB 0.986 41.776 40.800 -0.016 0.000 1.267 216 D HN 0.238 nan 8.370 nan 0.000 0.531 217 K N 2.712 123.116 120.400 0.007 0.000 2.270 217 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 217 K C -0.026 176.604 176.600 0.049 0.000 0.936 217 K CA -0.671 55.631 56.287 0.026 0.000 0.809 217 K CB 2.465 34.983 32.500 0.030 0.000 1.131 217 K HN 0.421 nan 8.250 nan 0.000 0.427 218 I N 4.032 124.657 120.570 0.090 0.000 2.493 218 I HA 0.261 4.431 4.170 -0.000 0.000 0.298 218 I C -2.123 174.157 176.117 0.272 0.000 0.998 218 I CA -2.624 58.764 61.300 0.147 0.000 1.137 218 I CB 2.100 40.140 38.000 0.066 0.000 1.310 218 I HN 0.202 nan 8.210 nan 0.000 0.445 219 P HA -0.049 nan 4.420 nan 0.000 0.263 219 P C 0.358 177.924 177.300 0.443 0.000 1.195 219 P CA 0.190 63.487 63.100 0.328 0.000 0.762 219 P CB 0.318 32.172 31.700 0.255 0.000 0.799 220 F N 3.285 123.396 119.950 0.269 0.000 2.216 220 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 220 F C 2.375 178.340 175.800 0.274 0.000 1.085 220 F CA 1.837 60.034 58.000 0.329 0.000 1.326 220 F CB -0.393 38.704 39.000 0.162 0.000 1.027 220 F HN 0.464 nan 8.300 nan 0.000 0.497 221 H N 0.331 119.568 119.070 0.278 0.000 2.284 221 H HA -0.015 4.541 4.556 -0.000 0.000 0.304 221 H C -0.777 174.513 175.328 -0.062 0.000 1.069 221 H CA 2.008 58.145 56.048 0.149 0.000 1.327 221 H CB -1.505 28.318 29.762 0.101 0.000 1.387 221 H HN 0.054 nan 8.280 nan 0.000 0.498 222 P HA -0.213 nan 4.420 nan 0.000 0.214 222 P C 0.868 177.725 177.300 -0.737 0.000 1.169 222 P CA 1.937 64.703 63.100 -0.557 0.000 0.908 222 P CB -0.266 31.043 31.700 -0.651 0.000 0.791 223 Y N -2.247 117.893 120.300 -0.267 0.000 2.159 223 Y HA -0.051 4.499 4.550 -0.000 0.000 0.285 223 Y C 2.851 178.411 175.900 -0.566 0.000 1.106 223 Y CA 1.112 58.943 58.100 -0.449 0.000 1.095 223 Y CB -1.798 36.296 38.460 -0.610 0.000 1.015 223 Y HN -0.140 nan 8.280 nan 0.000 0.491 224 Y N 0.461 120.541 120.300 -0.366 0.000 2.293 224 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 224 Y C 2.811 178.383 175.900 -0.546 0.000 1.137 224 Y CA 1.514 59.215 58.100 -0.665 0.000 1.202 224 Y CB -1.221 36.411 38.460 -1.380 0.000 0.990 224 Y HN 0.295 nan 8.280 nan 0.000 0.537 225 T N -1.337 113.007 114.554 -0.350 0.000 2.833 225 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 225 T C 1.721 176.331 174.700 -0.149 0.000 1.054 225 T CA 1.625 63.626 62.100 -0.164 0.000 1.135 225 T CB -0.521 68.219 68.868 -0.213 0.000 0.869 225 T HN 0.230 nan 8.240 nan 0.000 0.466 226 I N 0.901 121.349 120.570 -0.203 0.000 2.286 226 I HA 0.035 4.205 4.170 -0.000 0.000 0.245 226 I C 2.607 178.660 176.117 -0.106 0.000 1.104 226 I CA 1.034 62.248 61.300 -0.144 0.000 1.397 226 I CB -1.211 36.699 38.000 -0.150 0.000 1.072 226 I HN 0.286 nan 8.210 nan 0.000 0.417 227 K N 1.049 121.373 120.400 -0.127 0.000 2.032 227 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 227 K C 1.789 178.369 176.600 -0.033 0.000 1.048 227 K CA 2.013 58.252 56.287 -0.080 0.000 0.927 227 K CB -0.131 32.323 32.500 -0.076 0.000 0.712 227 K HN 0.240 nan 8.250 nan 0.000 0.441 228 D N 0.676 121.074 120.400 -0.003 0.000 2.123 228 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 228 D C 1.855 178.161 176.300 0.009 0.000 0.992 228 D CA 0.997 55.021 54.000 0.039 0.000 0.833 228 D CB -0.164 40.707 40.800 0.118 0.000 0.954 228 D HN 0.143 nan 8.370 nan 0.000 0.455 229 I N 0.146 120.711 120.570 -0.008 0.000 2.179 229 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 229 I C 2.335 178.437 176.117 -0.025 0.000 1.088 229 I CA 0.504 61.796 61.300 -0.014 0.000 1.357 229 I CB -0.117 37.867 38.000 -0.027 0.000 1.051 229 I HN 0.005 nan 8.210 nan 0.000 0.409 230 L N 0.747 121.947 121.223 -0.038 0.000 2.043 230 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 230 L C 2.267 179.109 176.870 -0.047 0.000 1.075 230 L CA 2.323 57.137 54.840 -0.043 0.000 0.752 230 L CB -0.959 41.068 42.059 -0.053 0.000 0.891 230 L HN 0.242 nan 8.230 nan 0.000 0.432 231 G N -1.590 107.178 108.800 -0.054 0.000 2.421 231 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 231 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 231 G C 1.567 176.429 174.900 -0.063 0.000 1.143 231 G CA 0.580 45.631 45.100 -0.082 0.000 0.784 231 G HN 0.623 nan 8.290 nan 0.000 0.541 232 A N 0.516 123.315 122.820 -0.034 0.000 1.898 232 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 232 A C 2.298 179.873 177.584 -0.015 0.000 1.181 232 A CA 1.221 53.247 52.037 -0.017 0.000 0.620 232 A CB -0.422 18.575 19.000 -0.005 0.000 0.819 232 A HN 0.296 nan 8.150 nan 0.000 0.442 233 L N -0.008 121.204 121.223 -0.019 0.000 2.013 233 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 233 L C 2.460 179.323 176.870 -0.011 0.000 1.073 233 L CA 1.735 56.567 54.840 -0.014 0.000 0.753 233 L CB -0.874 41.173 42.059 -0.019 0.000 0.890 233 L HN 0.432 nan 8.230 nan 0.000 0.432 234 L N -1.819 119.390 121.223 -0.023 0.000 2.056 234 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 234 L C 2.429 179.295 176.870 -0.006 0.000 1.078 234 L CA 0.624 55.452 54.840 -0.020 0.000 0.749 234 L CB -0.694 41.340 42.059 -0.042 0.000 0.901 234 L HN 0.302 nan 8.230 nan 0.000 0.433 235 L N 0.248 121.463 121.223 -0.013 0.000 1.994 235 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 235 L C 2.458 179.346 176.870 0.029 0.000 1.071 235 L CA 1.850 56.695 54.840 0.008 0.000 0.745 235 L CB -0.561 41.498 42.059 0.001 0.000 0.892 235 L HN 0.027 nan 8.230 nan 0.000 0.431 236 I N -0.309 120.275 120.570 0.023 0.000 2.151 236 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 236 I C 2.581 178.722 176.117 0.039 0.000 1.080 236 I CA 1.468 62.786 61.300 0.031 0.000 1.339 236 I CB -1.680 36.331 38.000 0.018 0.000 1.039 236 I HN 0.408 nan 8.210 nan 0.000 0.409 237 L N 1.633 122.875 121.223 0.032 0.000 1.978 237 L HA -0.245 4.095 4.340 -0.000 0.000 0.218 237 L C 2.602 179.507 176.870 0.058 0.000 1.075 237 L CA 2.665 57.531 54.840 0.043 0.000 0.767 237 L CB -1.163 40.913 42.059 0.028 0.000 0.890 237 L HN 0.236 nan 8.230 nan 0.000 0.434 238 A N -0.864 121.987 122.820 0.051 0.000 1.908 238 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 238 A C 2.264 179.893 177.584 0.076 0.000 1.181 238 A CA 1.963 54.035 52.037 0.059 0.000 0.627 238 A CB -1.124 17.908 19.000 0.054 0.000 0.818 238 A HN 0.546 nan 8.150 nan 0.000 0.445 239 L N -1.230 120.040 121.223 0.078 0.000 2.043 239 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 239 L C 2.206 179.135 176.870 0.098 0.000 1.075 239 L CA 2.173 57.068 54.840 0.092 0.000 0.752 239 L CB -0.500 41.612 42.059 0.088 0.000 0.891 239 L HN 0.306 nan 8.230 nan 0.000 0.432 240 M N -1.943 117.711 119.600 0.089 0.000 2.388 240 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 240 M C 2.027 178.406 176.300 0.132 0.000 1.088 240 M CA 0.775 56.130 55.300 0.091 0.000 1.134 240 M CB -0.962 31.679 32.600 0.070 0.000 1.384 240 M HN 0.230 nan 8.290 nan 0.000 0.447 241 L N 0.049 121.367 121.223 0.158 0.000 2.056 241 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 241 L C 2.166 179.170 176.870 0.222 0.000 1.078 241 L CA 1.490 56.470 54.840 0.232 0.000 0.749 241 L CB -1.150 40.992 42.059 0.138 0.000 0.901 241 L HN 0.165 nan 8.230 nan 0.000 0.433 242 L N -1.544 119.767 121.223 0.147 0.000 1.988 242 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 242 L C 2.445 179.398 176.870 0.137 0.000 1.071 242 L CA 1.425 56.342 54.840 0.128 0.000 0.744 242 L CB -0.855 41.270 42.059 0.110 0.000 0.893 242 L HN 0.042 nan 8.230 nan 0.000 0.433 243 V N -1.280 118.715 119.914 0.135 0.000 3.380 243 V HA -0.110 4.010 4.120 -0.000 0.000 0.268 243 V C 1.772 177.920 176.094 0.091 0.000 1.168 243 V CA 0.924 63.311 62.300 0.144 0.000 1.156 243 V CB 0.259 32.173 31.823 0.152 0.000 0.785 243 V HN 0.327 nan 8.190 nan 0.000 0.487 244 L N -2.744 118.500 121.223 0.035 0.000 2.624 244 L HA 0.388 4.728 4.340 -0.000 0.000 0.222 244 L C 1.526 178.209 176.870 -0.312 0.000 1.046 244 L CA 1.340 56.100 54.840 -0.133 0.000 0.872 244 L CB -0.035 41.875 42.059 -0.249 0.000 1.190 244 L HN 0.248 nan 8.230 nan 0.000 0.487 245 F N -0.871 119.102 119.950 0.039 0.000 2.559 245 F HA 0.423 4.949 4.527 -0.000 0.000 0.286 245 F C 1.342 177.148 175.800 0.010 0.000 1.108 245 F CA 0.499 58.510 58.000 0.019 0.000 1.436 245 F CB 0.128 39.139 39.000 0.018 0.000 1.130 245 F HN -0.030 nan 8.300 nan 0.000 0.584 246 A N -0.777 122.146 122.820 0.172 0.000 3.045 246 A HA 0.427 4.747 4.320 -0.000 0.000 0.244 246 A C -1.806 175.837 177.584 0.098 0.000 0.917 246 A CA -0.897 51.208 52.037 0.114 0.000 1.075 246 A CB -0.602 18.464 19.000 0.109 0.000 1.202 246 A HN -0.022 nan 8.150 nan 0.000 0.486 247 P HA -0.282 nan 4.420 nan 0.000 0.227 247 P C 0.578 178.004 177.300 0.209 0.000 1.141 247 P CA 2.196 65.348 63.100 0.087 0.000 0.964 247 P CB 0.213 31.804 31.700 -0.182 0.000 0.784 248 D N -2.175 118.337 120.400 0.187 0.000 2.305 248 D HA -0.009 4.631 4.640 -0.000 0.000 0.206 248 D C 1.932 178.331 176.300 0.165 0.000 0.974 248 D CA 0.190 54.330 54.000 0.234 0.000 0.871 248 D CB -0.801 40.158 40.800 0.265 0.000 0.947 248 D HN 0.048 nan 8.370 nan 0.000 0.516 249 L N 0.670 121.965 121.223 0.119 0.000 1.997 249 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 249 L C 1.951 178.860 176.870 0.065 0.000 1.074 249 L CA 1.462 56.352 54.840 0.083 0.000 0.763 249 L CB -0.427 41.669 42.059 0.062 0.000 0.890 249 L HN 0.047 nan 8.230 nan 0.000 0.434 250 L N -0.744 120.511 121.223 0.053 0.000 2.554 250 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 250 L C 1.287 178.200 176.870 0.072 0.000 1.137 250 L CA 0.819 55.659 54.840 0.000 0.000 0.863 250 L CB -0.638 41.383 42.059 -0.063 0.000 0.985 250 L HN 0.237 nan 8.230 nan 0.000 0.451 251 G N -0.713 108.162 108.800 0.126 0.000 3.515 251 G HA2 0.019 3.979 3.960 -0.000 0.000 0.288 251 G HA3 0.019 3.979 3.960 -0.000 0.000 0.288 251 G C 0.623 175.604 174.900 0.134 0.000 1.012 251 G CA -0.241 44.948 45.100 0.148 0.000 1.689 251 G HN 0.130 nan 8.290 nan 0.000 0.572 252 D N 2.219 122.692 120.400 0.120 0.000 2.472 252 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 252 D C -1.167 175.207 176.300 0.123 0.000 1.023 252 D CA 1.153 55.219 54.000 0.111 0.000 0.869 252 D CB -0.722 40.140 40.800 0.104 0.000 0.997 252 D HN 0.268 nan 8.370 nan 0.000 0.463 253 P HA -0.041 nan 4.420 nan 0.000 0.257 253 P C -0.246 177.138 177.300 0.140 0.000 1.162 253 P CA 0.666 63.850 63.100 0.140 0.000 0.762 253 P CB 0.210 32.032 31.700 0.204 0.000 0.753 254 D N 0.696 121.190 120.400 0.157 0.000 2.379 254 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 254 D C -0.016 176.441 176.300 0.262 0.000 1.065 254 D CA 0.369 54.513 54.000 0.240 0.000 0.848 254 D CB -0.200 40.722 40.800 0.205 0.000 0.949 254 D HN 0.265 nan 8.370 nan 0.000 0.509 255 N N 1.387 120.171 118.700 0.140 0.000 2.416 255 N HA -0.068 4.672 4.740 -0.000 0.000 0.291 255 N C -0.213 175.353 175.510 0.093 0.000 1.257 255 N CA 0.187 53.311 53.050 0.124 0.000 1.043 255 N CB -0.354 38.180 38.487 0.077 0.000 1.441 255 N HN 0.239 nan 8.380 nan 0.000 0.490 256 Y N -0.595 119.815 120.300 0.183 0.000 2.683 256 Y HA 0.051 4.601 4.550 -0.000 0.000 0.297 256 Y C 1.175 177.321 175.900 0.410 0.000 1.147 256 Y CA -0.420 57.852 58.100 0.287 0.000 1.274 256 Y CB 0.220 38.823 38.460 0.239 0.000 1.143 256 Y HN 0.150 nan 8.280 nan 0.000 0.527 257 T N -0.830 113.923 114.554 0.333 0.000 2.744 257 T HA 0.386 4.736 4.350 -0.000 0.000 0.291 257 T C -2.794 171.884 174.700 -0.036 0.000 0.957 257 T CA -2.745 59.412 62.100 0.096 0.000 1.002 257 T CB 1.310 70.185 68.868 0.012 0.000 0.919 257 T HN -0.139 nan 8.240 nan 0.000 0.468 258 P HA 0.200 nan 4.420 nan 0.000 0.263 258 P C -0.234 176.915 177.300 -0.252 0.000 1.175 258 P CA -0.080 62.735 63.100 -0.475 0.000 0.761 258 P CB 0.135 31.409 31.700 -0.710 0.000 0.794 259 A N 3.975 126.626 122.820 -0.283 0.000 2.492 259 A HA 0.140 4.460 4.320 -0.000 0.000 0.254 259 A C 0.210 177.526 177.584 -0.448 0.000 1.091 259 A CA 0.071 51.826 52.037 -0.470 0.000 0.768 259 A CB -0.480 17.923 19.000 -0.995 0.000 1.028 259 A HN 0.482 nan 8.150 nan 0.000 0.498 260 N N 4.273 122.783 118.700 -0.318 0.000 2.518 260 N HA 0.280 5.020 4.740 -0.000 0.000 0.254 260 N C -2.462 172.932 175.510 -0.193 0.000 0.979 260 N CA -1.407 51.501 53.050 -0.238 0.000 0.930 260 N CB 1.756 40.172 38.487 -0.118 0.000 1.152 260 N HN 0.256 nan 8.380 nan 0.000 0.505 261 P HA -0.097 nan 4.420 nan 0.000 0.222 261 P C 1.028 178.490 177.300 0.269 0.000 1.142 261 P CA 1.040 64.036 63.100 -0.173 0.000 0.788 261 P CB 0.366 31.948 31.700 -0.197 0.000 0.767 262 L N -3.017 118.303 121.223 0.162 0.000 2.354 262 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 262 L C 1.200 178.118 176.870 0.080 0.000 1.091 262 L CA 0.055 54.989 54.840 0.156 0.000 0.828 262 L CB -0.868 41.225 42.059 0.056 0.000 0.973 262 L HN -0.090 nan 8.230 nan 0.000 0.461 263 N N 0.627 119.346 118.700 0.031 0.000 2.525 263 N HA 0.173 4.913 4.740 -0.000 0.000 0.271 263 N C -0.816 174.418 175.510 -0.460 0.000 1.194 263 N CA 0.433 53.401 53.050 -0.136 0.000 0.964 263 N CB 0.856 39.287 38.487 -0.095 0.000 1.126 263 N HN -0.092 nan 8.380 nan 0.000 0.452 264 T N 3.740 117.979 114.554 -0.524 0.000 3.071 264 T HA 0.351 4.701 4.350 -0.000 0.000 0.311 264 T C -2.783 171.660 174.700 -0.429 0.000 1.042 264 T CA -0.891 60.727 62.100 -0.803 0.000 1.028 264 T CB 2.004 70.407 68.868 -0.775 0.000 1.068 264 T HN 0.423 nan 8.240 nan 0.000 0.451 265 P HA 0.235 nan 4.420 nan 0.000 0.274 265 P C -2.035 175.181 177.300 -0.140 0.000 1.291 265 P CA -1.377 61.625 63.100 -0.164 0.000 0.815 265 P CB 0.637 32.283 31.700 -0.091 0.000 0.897 266 P HA -0.185 nan 4.420 nan 0.000 0.218 266 P C 0.493 177.802 177.300 0.015 0.000 1.146 266 P CA 1.548 64.622 63.100 -0.044 0.000 0.820 266 P CB -0.203 31.496 31.700 -0.003 0.000 0.778 267 H N -0.031 119.023 119.070 -0.028 0.000 2.820 267 H HA 0.352 4.908 4.556 -0.000 0.000 0.248 267 H C 0.041 175.369 175.328 -0.000 0.000 1.714 267 H CA -0.467 55.582 56.048 0.002 0.000 1.334 267 H CB -1.486 28.283 29.762 0.012 0.000 1.693 267 H HN -0.019 nan 8.280 nan 0.000 0.548 268 I N 4.978 125.349 120.570 -0.332 0.000 2.342 268 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 268 I C -0.452 175.465 176.117 -0.332 0.000 1.010 268 I CA -0.202 60.975 61.300 -0.205 0.000 1.308 268 I CB 0.490 38.459 38.000 -0.051 0.000 1.400 268 I HN 0.525 nan 8.210 nan 0.000 0.488 269 K N 5.929 126.137 120.400 -0.320 0.000 2.583 269 K HA 0.537 4.857 4.320 -0.000 0.000 0.260 269 K C -3.172 173.209 176.600 -0.365 0.000 0.931 269 K CA -1.557 54.410 56.287 -0.534 0.000 0.849 269 K CB 1.232 33.490 32.500 -0.402 0.000 1.347 269 K HN 0.071 nan 8.250 nan 0.000 0.425 270 P HA -0.046 nan 4.420 nan 0.000 0.270 270 P C -0.696 176.423 177.300 -0.302 0.000 1.227 270 P CA -0.146 62.800 63.100 -0.258 0.000 0.788 270 P CB 0.384 31.984 31.700 -0.167 0.000 0.926 271 E N 1.507 121.409 120.200 -0.498 0.000 2.391 271 E HA -0.050 4.300 4.350 -0.000 0.000 0.255 271 E C 1.299 177.515 176.600 -0.640 0.000 1.187 271 E CA -0.583 55.470 56.400 -0.578 0.000 0.941 271 E CB 0.049 29.280 29.700 -0.782 0.000 1.010 271 E HN 0.584 nan 8.360 nan 0.000 0.458 272 W N 1.705 122.810 121.300 -0.326 0.000 2.255 272 W HA -0.372 4.288 4.660 -0.000 0.000 0.318 272 W C 1.527 177.938 176.519 -0.179 0.000 1.277 272 W CA 1.801 59.046 57.345 -0.166 0.000 1.286 272 W CB -1.521 27.919 29.460 -0.035 0.000 1.132 272 W HN 0.723 nan 8.180 nan 0.000 0.504 273 Y N -1.975 117.370 120.300 -1.593 0.000 2.483 273 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 273 Y C 1.749 177.254 175.900 -0.658 0.000 1.143 273 Y CA 0.681 57.900 58.100 -1.468 0.000 1.289 273 Y CB -1.911 35.124 38.460 -2.374 0.000 0.983 273 Y HN -0.155 nan 8.280 nan 0.000 0.556 274 F N -0.584 119.081 119.950 -0.475 0.000 2.717 274 F HA 0.233 4.760 4.527 -0.000 0.000 0.297 274 F C 1.875 177.550 175.800 -0.207 0.000 1.113 274 F CA -0.981 56.847 58.000 -0.288 0.000 1.319 274 F CB -0.616 38.151 39.000 -0.389 0.000 1.097 274 F HN 0.017 nan 8.300 nan 0.000 0.595 275 L N 0.177 121.409 121.223 0.015 0.000 1.991 275 L HA -0.335 4.005 4.340 -0.000 0.000 0.221 275 L C 2.673 179.600 176.870 0.094 0.000 1.079 275 L CA 2.289 57.172 54.840 0.071 0.000 0.778 275 L CB -1.432 40.679 42.059 0.087 0.000 0.893 275 L HN 0.250 nan 8.230 nan 0.000 0.437 276 F N 0.977 120.939 119.950 0.019 0.000 2.054 276 F HA -0.372 4.155 4.527 -0.000 0.000 0.294 276 F C 2.522 178.306 175.800 -0.025 0.000 1.126 276 F CA 1.266 59.248 58.000 -0.029 0.000 1.226 276 F CB -1.583 37.370 39.000 -0.078 0.000 0.947 276 F HN 0.020 nan 8.300 nan 0.000 0.509 277 A N -0.121 121.937 122.820 -1.271 0.000 1.896 277 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 277 A C 2.180 179.605 177.584 -0.266 0.000 1.206 277 A CA 2.128 53.691 52.037 -0.791 0.000 0.647 277 A CB -1.890 16.618 19.000 -0.820 0.000 0.828 277 A HN 0.711 nan 8.150 nan 0.000 0.455 278 Y N 0.070 120.204 120.300 -0.277 0.000 1.993 278 Y HA -0.236 4.314 4.550 -0.000 0.000 0.267 278 Y C 2.940 178.766 175.900 -0.123 0.000 1.155 278 Y CA 1.739 59.744 58.100 -0.159 0.000 1.105 278 Y CB -1.033 37.362 38.460 -0.109 0.000 0.960 278 Y HN 0.356 nan 8.280 nan 0.000 0.486 279 A N 0.237 123.064 122.820 0.012 0.000 1.915 279 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 279 A C 2.098 179.625 177.584 -0.095 0.000 1.198 279 A CA 2.461 54.465 52.037 -0.056 0.000 0.647 279 A CB -1.173 17.818 19.000 -0.016 0.000 0.825 279 A HN 0.531 nan 8.150 nan 0.000 0.456 280 I N -0.501 120.011 120.570 -0.097 0.000 2.454 280 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 280 I C 2.343 178.420 176.117 -0.067 0.000 1.156 280 I CA 1.258 62.522 61.300 -0.059 0.000 1.433 280 I CB -1.546 36.425 38.000 -0.049 0.000 1.082 280 I HN 0.464 nan 8.210 nan 0.000 0.432 281 L N 1.868 123.007 121.223 -0.140 0.000 2.072 281 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 281 L C 2.630 179.393 176.870 -0.180 0.000 1.079 281 L CA 1.534 56.278 54.840 -0.159 0.000 0.752 281 L CB -0.614 41.313 42.059 -0.221 0.000 0.906 281 L HN 0.099 nan 8.230 nan 0.000 0.436 282 R N 0.036 120.393 120.500 -0.239 0.000 2.115 282 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 282 R C 2.238 178.468 176.300 -0.117 0.000 1.111 282 R CA 1.225 57.203 56.100 -0.203 0.000 0.976 282 R CB -1.066 29.097 30.300 -0.227 0.000 0.870 282 R HN 0.616 nan 8.270 nan 0.000 0.445 283 S N 1.239 116.886 115.700 -0.089 0.000 2.420 283 S HA -0.098 4.372 4.470 -0.000 0.000 0.237 283 S C 1.034 175.603 174.600 -0.053 0.000 1.023 283 S CA 0.690 58.858 58.200 -0.055 0.000 0.991 283 S CB -0.396 62.791 63.200 -0.022 0.000 0.792 283 S HN 0.126 nan 8.310 nan 0.000 0.488 284 I N 3.062 123.596 120.570 -0.061 0.000 2.353 284 I HA 0.310 4.479 4.170 -0.000 0.000 0.293 284 I C -1.377 174.705 176.117 -0.057 0.000 0.992 284 I CA -2.798 58.468 61.300 -0.056 0.000 1.268 284 I CB 0.259 38.225 38.000 -0.057 0.000 1.387 284 I HN -0.030 nan 8.210 nan 0.000 0.478 285 P HA -0.156 nan 4.420 nan 0.000 0.212 285 P C 0.550 177.827 177.300 -0.040 0.000 1.178 285 P CA 1.100 64.176 63.100 -0.041 0.000 0.915 285 P CB 0.041 31.722 31.700 -0.033 0.000 0.788 286 N N 0.181 118.858 118.700 -0.038 0.000 2.492 286 N HA -0.056 4.684 4.740 -0.000 0.000 0.260 286 N C 1.105 176.592 175.510 -0.038 0.000 1.215 286 N CA 0.288 53.317 53.050 -0.035 0.000 0.923 286 N CB 0.724 39.191 38.487 -0.034 0.000 1.092 286 N HN -0.055 nan 8.380 nan 0.000 0.448 287 K N 2.392 122.773 120.400 -0.032 0.000 2.001 287 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 287 K C 1.759 178.339 176.600 -0.034 0.000 1.048 287 K CA 0.922 57.189 56.287 -0.034 0.000 0.932 287 K CB -0.150 32.337 32.500 -0.023 0.000 0.715 287 K HN 0.496 nan 8.250 nan 0.000 0.437 288 L N 0.818 122.024 121.223 -0.027 0.000 2.042 288 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 288 L C 2.094 178.947 176.870 -0.028 0.000 1.076 288 L CA 2.227 57.052 54.840 -0.024 0.000 0.749 288 L CB -0.996 41.053 42.059 -0.016 0.000 0.893 288 L HN 0.288 nan 8.230 nan 0.000 0.432 289 G N -1.190 107.588 108.800 -0.036 0.000 2.442 289 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 289 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 289 G C 1.494 176.366 174.900 -0.046 0.000 1.141 289 G CA 0.627 45.699 45.100 -0.047 0.000 0.763 289 G HN 0.603 nan 8.290 nan 0.000 0.554 290 G N 0.219 108.991 108.800 -0.046 0.000 2.404 290 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 290 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 290 G C 1.758 176.637 174.900 -0.035 0.000 1.174 290 G CA 1.036 46.106 45.100 -0.050 0.000 0.780 290 G HN 0.297 nan 8.290 nan 0.000 0.537 291 V N 0.990 120.884 119.914 -0.034 0.000 2.343 291 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 291 V C 2.939 179.036 176.094 0.005 0.000 1.051 291 V CA 1.392 63.677 62.300 -0.026 0.000 1.036 291 V CB -0.315 31.490 31.823 -0.029 0.000 0.654 291 V HN 0.344 nan 8.190 nan 0.000 0.451 292 L N -0.090 121.139 121.223 0.011 0.000 2.017 292 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 292 L C 2.735 179.667 176.870 0.104 0.000 1.073 292 L CA 1.751 56.620 54.840 0.047 0.000 0.745 292 L CB -0.985 41.085 42.059 0.017 0.000 0.894 292 L HN 0.376 nan 8.230 nan 0.000 0.432 293 A N -0.074 122.782 122.820 0.060 0.000 2.019 293 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 293 A C 2.226 179.941 177.584 0.218 0.000 1.164 293 A CA 1.518 53.630 52.037 0.125 0.000 0.644 293 A CB -0.535 18.486 19.000 0.035 0.000 0.805 293 A HN 0.351 nan 8.150 nan 0.000 0.449 294 L N -0.496 120.784 121.223 0.095 0.000 2.023 294 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 294 L C 2.730 179.646 176.870 0.076 0.000 1.073 294 L CA 2.028 56.887 54.840 0.031 0.000 0.745 294 L CB -0.723 41.309 42.059 -0.045 0.000 0.900 294 L HN 0.319 nan 8.230 nan 0.000 0.435 295 A N -0.636 122.239 122.820 0.091 0.000 1.859 295 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 295 A C 2.296 179.993 177.584 0.189 0.000 1.198 295 A CA 2.209 54.307 52.037 0.101 0.000 0.629 295 A CB -1.453 17.605 19.000 0.097 0.000 0.830 295 A HN 0.519 nan 8.150 nan 0.000 0.446 296 F N 1.064 121.107 119.950 0.155 0.000 2.192 296 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 296 F C 2.830 178.833 175.800 0.338 0.000 1.079 296 F CA 1.609 59.764 58.000 0.260 0.000 1.303 296 F CB -0.211 38.969 39.000 0.300 0.000 1.024 296 F HN 0.317 nan 8.300 nan 0.000 0.494 297 S N 0.562 116.550 115.700 0.480 0.000 2.359 297 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 297 S C 2.058 176.868 174.600 0.350 0.000 1.038 297 S CA 2.199 60.603 58.200 0.340 0.000 1.051 297 S CB -0.720 62.565 63.200 0.141 0.000 0.944 297 S HN 0.387 nan 8.310 nan 0.000 0.433 298 I N 1.246 121.990 120.570 0.290 0.000 2.163 298 I HA -0.070 4.100 4.170 -0.000 0.000 0.240 298 I C 2.394 178.562 176.117 0.085 0.000 1.081 298 I CA 0.912 62.357 61.300 0.242 0.000 1.353 298 I CB -0.344 37.786 38.000 0.217 0.000 1.054 298 I HN 0.311 nan 8.210 nan 0.000 0.407 299 L N 0.622 121.851 121.223 0.008 0.000 2.353 299 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 299 L C 2.470 179.204 176.870 -0.227 0.000 1.133 299 L CA 1.473 56.253 54.840 -0.100 0.000 0.798 299 L CB -0.719 41.274 42.059 -0.110 0.000 0.922 299 L HN 0.398 nan 8.230 nan 0.000 0.445 300 I N -0.135 120.264 120.570 -0.285 0.000 2.423 300 I HA -0.343 3.827 4.170 -0.000 0.000 0.254 300 I C 2.391 178.443 176.117 -0.108 0.000 1.151 300 I CA 0.937 62.009 61.300 -0.380 0.000 1.421 300 I CB 0.171 38.114 38.000 -0.095 0.000 1.079 300 I HN 0.245 nan 8.210 nan 0.000 0.431 301 L N 0.994 122.218 121.223 0.002 0.000 2.021 301 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 301 L C 2.758 179.813 176.870 0.308 0.000 1.074 301 L CA 1.762 56.691 54.840 0.147 0.000 0.760 301 L CB -0.884 41.215 42.059 0.067 0.000 0.889 301 L HN 0.338 nan 8.230 nan 0.000 0.433 302 A N -0.629 122.287 122.820 0.160 0.000 2.131 302 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 302 A C 2.144 179.836 177.584 0.181 0.000 1.158 302 A CA 1.208 53.395 52.037 0.250 0.000 0.665 302 A CB -0.582 18.466 19.000 0.080 0.000 0.795 302 A HN 0.444 nan 8.150 nan 0.000 0.460 303 L N -0.663 120.604 121.223 0.074 0.000 2.554 303 L HA 0.038 4.378 4.340 -0.000 0.000 0.226 303 L C 1.991 178.862 176.870 0.000 0.000 1.137 303 L CA 0.142 55.004 54.840 0.037 0.000 0.863 303 L CB -0.211 41.864 42.059 0.028 0.000 0.985 303 L HN 0.407 nan 8.230 nan 0.000 0.451 304 I N 0.503 121.036 120.570 -0.063 0.000 2.252 304 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 304 I C -0.309 175.652 176.117 -0.259 0.000 1.102 304 I CA 1.026 62.164 61.300 -0.269 0.000 1.385 304 I CB -1.464 36.243 38.000 -0.488 0.000 1.064 304 I HN 0.205 nan 8.210 nan 0.000 0.414 305 P HA -0.187 nan 4.420 nan 0.000 0.217 305 P C 1.863 179.223 177.300 0.101 0.000 1.151 305 P CA 1.663 64.844 63.100 0.134 0.000 0.849 305 P CB -0.104 31.646 31.700 0.083 0.000 0.787 306 L N -1.849 119.403 121.223 0.048 0.000 2.109 306 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 306 L C 2.572 179.471 176.870 0.049 0.000 1.086 306 L CA 1.012 55.878 54.840 0.044 0.000 0.760 306 L CB -1.163 40.918 42.059 0.037 0.000 0.910 306 L HN -0.095 nan 8.230 nan 0.000 0.437 307 L N -0.659 120.581 121.223 0.028 0.000 2.191 307 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 307 L C 1.184 178.075 176.870 0.035 0.000 1.103 307 L CA 0.395 55.242 54.840 0.012 0.000 0.769 307 L CB -0.923 41.116 42.059 -0.033 0.000 0.908 307 L HN 0.296 nan 8.230 nan 0.000 0.438 308 H N -0.135 118.930 119.070 -0.008 0.000 3.157 308 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 308 H C 1.216 176.528 175.328 -0.027 0.000 0.961 308 H CA 0.872 56.930 56.048 0.016 0.000 1.428 308 H CB 0.843 30.665 29.762 0.100 0.000 1.459 308 H HN -0.075 nan 8.280 nan 0.000 0.566 309 T N 1.843 116.358 114.554 -0.064 0.000 3.018 309 T HA 0.049 4.399 4.350 -0.000 0.000 0.246 309 T C 0.902 175.590 174.700 -0.020 0.000 1.026 309 T CA 0.341 62.427 62.100 -0.023 0.000 1.081 309 T CB -0.155 68.670 68.868 -0.070 0.000 0.970 309 T HN 0.653 nan 8.240 nan 0.000 0.475 310 S N 0.655 116.271 115.700 -0.140 0.000 2.617 310 S HA 0.278 4.748 4.470 -0.000 0.000 0.259 310 S C 0.794 175.367 174.600 -0.045 0.000 1.301 310 S CA -0.454 57.678 58.200 -0.113 0.000 0.984 310 S CB 0.666 63.759 63.200 -0.177 0.000 0.954 310 S HN 0.471 nan 8.310 nan 0.000 0.572 311 K N -0.103 120.130 120.400 -0.278 0.000 2.353 311 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 311 K C -0.086 176.279 176.600 -0.392 0.000 1.031 311 K CA 0.166 56.172 56.287 -0.468 0.000 1.079 311 K CB 0.179 32.073 32.500 -1.010 0.000 0.857 311 K HN 0.622 nan 8.250 nan 0.000 0.535 312 Q N 1.601 121.278 119.800 -0.204 0.000 2.425 312 Q HA 0.208 4.548 4.340 -0.000 0.000 0.254 312 Q C 0.413 176.419 176.000 0.011 0.000 1.032 312 Q CA -0.352 55.410 55.803 -0.068 0.000 0.798 312 Q CB 1.544 30.316 28.738 0.056 0.000 1.210 312 Q HN 0.167 nan 8.270 nan 0.000 0.491 313 R N 1.001 121.478 120.500 -0.039 0.000 2.261 313 R HA -0.068 4.272 4.340 -0.000 0.000 0.236 313 R C 0.357 176.639 176.300 -0.031 0.000 1.141 313 R CA 0.958 57.031 56.100 -0.045 0.000 1.001 313 R CB 0.240 30.391 30.300 -0.248 0.000 0.866 313 R HN 0.274 nan 8.270 nan 0.000 0.468 314 S N -0.114 115.560 115.700 -0.043 0.000 2.475 314 S HA 0.185 4.655 4.470 -0.000 0.000 0.281 314 S C 0.637 175.081 174.600 -0.260 0.000 1.198 314 S CA -0.734 57.391 58.200 -0.124 0.000 1.063 314 S CB 1.170 64.308 63.200 -0.103 0.000 0.972 314 S HN 0.426 nan 8.310 nan 0.000 0.486 315 M N 5.511 124.787 119.600 -0.539 0.000 2.254 315 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 315 M C 2.029 177.974 176.300 -0.592 0.000 1.066 315 M CA 1.342 56.221 55.300 -0.701 0.000 1.123 315 M CB -0.259 31.556 32.600 -1.309 0.000 1.388 315 M HN 0.946 nan 8.290 nan 0.000 0.425 316 M N 0.186 119.397 119.600 -0.648 0.000 2.186 316 M HA -0.301 4.179 4.480 -0.000 0.000 0.249 316 M C 0.280 176.380 176.300 -0.333 0.000 1.081 316 M CA 2.111 57.130 55.300 -0.468 0.000 1.072 316 M CB -0.357 31.835 32.600 -0.680 0.000 1.318 316 M HN 0.267 nan 8.290 nan 0.000 0.405 317 F N 1.260 121.197 119.950 -0.021 0.000 2.668 317 F HA 0.323 4.850 4.527 -0.000 0.000 0.297 317 F C -0.036 175.773 175.800 0.015 0.000 1.124 317 F CA -0.225 57.791 58.000 0.026 0.000 1.353 317 F CB -0.166 38.869 39.000 0.058 0.000 0.992 317 F HN 0.129 nan 8.300 nan 0.000 0.524 318 R N -0.276 120.274 120.500 0.082 0.000 2.468 318 R HA 0.336 4.676 4.340 -0.000 0.000 0.302 318 R C -2.565 173.753 176.300 0.029 0.000 1.041 318 R CA -1.659 54.470 56.100 0.049 0.000 0.899 318 R CB 1.170 31.457 30.300 -0.022 0.000 1.167 318 R HN -0.096 nan 8.270 nan 0.000 0.483 319 P HA -0.169 nan 4.420 nan 0.000 0.205 319 P C 1.269 178.616 177.300 0.078 0.000 1.181 319 P CA 1.001 64.155 63.100 0.089 0.000 0.933 319 P CB 0.183 31.936 31.700 0.090 0.000 0.775 320 L N -0.810 120.450 121.223 0.062 0.000 2.064 320 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 320 L C 2.430 179.325 176.870 0.040 0.000 1.077 320 L CA 1.941 56.813 54.840 0.054 0.000 0.766 320 L CB -1.205 40.877 42.059 0.038 0.000 0.890 320 L HN 0.028 nan 8.230 nan 0.000 0.435 321 S N -1.487 114.213 115.700 -0.001 0.000 2.406 321 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 321 S C 1.907 176.506 174.600 -0.001 0.000 1.020 321 S CA 0.783 58.965 58.200 -0.030 0.000 0.965 321 S CB -0.137 62.996 63.200 -0.111 0.000 0.798 321 S HN 0.419 nan 8.310 nan 0.000 0.488 322 Q N 0.058 119.859 119.800 0.002 0.000 2.152 322 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 322 Q C 2.105 178.234 176.000 0.214 0.000 0.985 322 Q CA 1.623 57.479 55.803 0.087 0.000 0.863 322 Q CB -0.285 28.568 28.738 0.192 0.000 0.904 322 Q HN 0.574 nan 8.270 nan 0.000 0.422 323 C N -0.237 119.200 119.300 0.229 0.000 2.466 323 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 323 C C 2.439 177.551 174.990 0.204 0.000 1.288 323 C CA 0.421 59.598 59.018 0.266 0.000 1.722 323 C CB -0.925 26.920 27.740 0.175 0.000 2.017 323 C HN 0.511 nan 8.230 nan 0.000 0.488 324 L N -0.771 120.524 121.223 0.119 0.000 2.240 324 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 324 L C 2.387 179.280 176.870 0.039 0.000 1.106 324 L CA 1.011 55.893 54.840 0.070 0.000 0.793 324 L CB -0.907 41.169 42.059 0.029 0.000 0.927 324 L HN 0.217 nan 8.230 nan 0.000 0.446 325 F N 0.876 120.758 119.950 -0.114 0.000 2.046 325 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 325 F C 2.197 177.880 175.800 -0.194 0.000 1.123 325 F CA 1.590 59.445 58.000 -0.242 0.000 1.199 325 F CB -0.536 38.216 39.000 -0.414 0.000 0.972 325 F HN -0.053 nan 8.300 nan 0.000 0.474 326 W N 0.251 121.633 121.300 0.136 0.000 2.321 326 W HA -0.229 4.430 4.660 -0.000 0.000 0.306 326 W C 2.628 179.099 176.519 -0.079 0.000 1.217 326 W CA 1.252 58.600 57.345 0.005 0.000 1.257 326 W CB -0.929 28.574 29.460 0.071 0.000 1.145 326 W HN 0.158 nan 8.180 nan 0.000 0.509 327 A N 0.181 123.111 122.820 0.184 0.000 1.865 327 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 327 A C 1.889 179.482 177.584 0.016 0.000 1.191 327 A CA 1.788 53.882 52.037 0.097 0.000 0.623 327 A CB -1.187 17.860 19.000 0.079 0.000 0.826 327 A HN 0.282 nan 8.150 nan 0.000 0.444 328 L N 0.052 121.226 121.223 -0.081 0.000 2.013 328 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 328 L C 2.427 179.210 176.870 -0.144 0.000 1.073 328 L CA 2.235 56.991 54.840 -0.141 0.000 0.753 328 L CB -0.547 41.323 42.059 -0.314 0.000 0.890 328 L HN 0.180 nan 8.230 nan 0.000 0.432 329 V N 0.059 119.817 119.914 -0.260 0.000 2.287 329 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 329 V C 2.768 178.861 176.094 -0.002 0.000 1.053 329 V CA 1.886 64.105 62.300 -0.136 0.000 1.027 329 V CB -1.419 30.363 31.823 -0.069 0.000 0.646 329 V HN 0.647 nan 8.190 nan 0.000 0.447 330 A N -0.201 122.650 122.820 0.052 0.000 2.019 330 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 330 A C 2.008 179.634 177.584 0.069 0.000 1.164 330 A CA 1.956 54.030 52.037 0.062 0.000 0.644 330 A CB -0.622 18.418 19.000 0.066 0.000 0.805 330 A HN 0.628 nan 8.150 nan 0.000 0.449 331 D N -0.107 120.333 120.400 0.068 0.000 2.117 331 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 331 D C 1.767 178.132 176.300 0.109 0.000 0.982 331 D CA 1.140 55.201 54.000 0.101 0.000 0.828 331 D CB -0.214 40.654 40.800 0.113 0.000 0.967 331 D HN 0.410 nan 8.370 nan 0.000 0.464 332 L N -0.229 121.040 121.223 0.077 0.000 2.012 332 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 332 L C 2.459 179.368 176.870 0.065 0.000 1.073 332 L CA 0.673 55.544 54.840 0.052 0.000 0.748 332 L CB -0.500 41.539 42.059 -0.034 0.000 0.891 332 L HN 0.179 nan 8.230 nan 0.000 0.431 333 L N -0.626 120.635 121.223 0.062 0.000 2.042 333 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 333 L C 2.494 179.456 176.870 0.153 0.000 1.076 333 L CA 2.098 56.989 54.840 0.086 0.000 0.749 333 L CB -0.778 41.316 42.059 0.060 0.000 0.893 333 L HN 0.189 nan 8.230 nan 0.000 0.432 334 T N -0.334 114.325 114.554 0.175 0.000 2.699 334 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 334 T C 1.930 176.803 174.700 0.287 0.000 1.036 334 T CA 1.944 64.220 62.100 0.293 0.000 1.147 334 T CB -0.339 68.672 68.868 0.238 0.000 0.862 334 T HN 0.285 nan 8.240 nan 0.000 0.446 335 L N 0.472 121.801 121.223 0.176 0.000 2.156 335 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 335 L C 2.800 179.748 176.870 0.129 0.000 1.095 335 L CA 0.994 55.906 54.840 0.120 0.000 0.770 335 L CB -0.564 41.550 42.059 0.091 0.000 0.914 335 L HN 0.253 nan 8.230 nan 0.000 0.439 336 T N -1.458 113.198 114.554 0.170 0.000 2.915 336 T HA -0.225 4.124 4.350 -0.000 0.000 0.269 336 T C 1.272 176.088 174.700 0.195 0.000 1.071 336 T CA 1.167 63.372 62.100 0.176 0.000 1.132 336 T CB -0.300 68.673 68.868 0.176 0.000 0.878 336 T HN 0.535 nan 8.240 nan 0.000 0.479 337 W N 2.155 123.463 121.300 0.013 0.000 2.379 337 W HA -0.028 4.632 4.660 -0.000 0.000 0.307 337 W C 1.391 177.858 176.519 -0.086 0.000 1.200 337 W CA 0.180 57.504 57.345 -0.035 0.000 1.297 337 W CB -0.871 28.563 29.460 -0.042 0.000 1.140 337 W HN 0.101 nan 8.180 nan 0.000 0.507 338 I N 2.122 122.475 120.570 -0.362 0.000 2.194 338 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 338 I C 2.815 178.787 176.117 -0.241 0.000 1.093 338 I CA 1.819 62.791 61.300 -0.546 0.000 1.355 338 I CB -1.718 36.085 38.000 -0.328 0.000 1.046 338 I HN 0.209 nan 8.210 nan 0.000 0.413 339 G N 0.114 108.893 108.800 -0.036 0.000 2.503 339 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 339 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 339 G C 1.597 176.568 174.900 0.119 0.000 1.131 339 G CA 0.989 46.145 45.100 0.093 0.000 0.756 339 G HN 0.562 nan 8.290 nan 0.000 0.572 340 G N -0.768 108.073 108.800 0.069 0.000 3.448 340 G HA2 0.384 4.344 3.960 -0.000 0.000 0.261 340 G HA3 0.384 4.344 3.960 -0.000 0.000 0.261 340 G C 0.277 175.131 174.900 -0.076 0.000 1.173 340 G CA -0.237 44.949 45.100 0.144 0.000 0.835 340 G HN 0.274 nan 8.290 nan 0.000 0.534 341 Q N 0.784 120.511 119.800 -0.122 0.000 2.282 341 Q HA 0.320 4.660 4.340 -0.000 0.000 0.260 341 Q C -2.571 173.482 176.000 0.089 0.000 0.964 341 Q CA -2.404 53.222 55.803 -0.294 0.000 0.880 341 Q CB 2.053 30.234 28.738 -0.928 0.000 1.286 341 Q HN 0.002 nan 8.270 nan 0.000 0.445 342 P HA -0.101 nan 4.420 nan 0.000 0.263 342 P C -0.286 177.166 177.300 0.253 0.000 1.168 342 P CA 0.242 63.482 63.100 0.233 0.000 0.759 342 P CB 0.349 32.159 31.700 0.184 0.000 0.782 343 V N 4.167 124.185 119.914 0.172 0.000 2.071 343 V HA 0.114 4.234 4.120 -0.000 0.000 0.254 343 V C 0.728 176.864 176.094 0.069 0.000 1.456 343 V CA 0.613 62.976 62.300 0.104 0.000 1.383 343 V CB -1.447 30.410 31.823 0.056 0.000 1.433 343 V HN 0.530 nan 8.190 nan 0.000 0.499 344 E N -0.033 120.209 120.200 0.071 0.000 2.393 344 E HA 0.358 4.708 4.350 -0.000 0.000 0.265 344 E C 0.560 177.158 176.600 -0.003 0.000 0.941 344 E CA -0.902 55.515 56.400 0.028 0.000 0.801 344 E CB 1.711 31.413 29.700 0.004 0.000 1.313 344 E HN 0.493 nan 8.360 nan 0.000 0.435 345 H N 1.453 120.479 119.070 -0.073 0.000 2.268 345 H HA -0.168 4.388 4.556 -0.000 0.000 0.288 345 H C -1.085 174.179 175.328 -0.107 0.000 1.088 345 H CA 3.262 59.266 56.048 -0.073 0.000 1.182 345 H CB -0.861 28.861 29.762 -0.067 0.000 1.348 345 H HN 0.314 nan 8.280 nan 0.000 0.499 346 P HA -0.246 nan 4.420 nan 0.000 0.217 346 P C 1.002 178.192 177.300 -0.182 0.000 1.162 346 P CA 2.112 65.116 63.100 -0.160 0.000 0.901 346 P CB -0.254 31.210 31.700 -0.392 0.000 0.793 347 Y N -1.368 118.868 120.300 -0.106 0.000 2.220 347 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 347 Y C 2.507 178.297 175.900 -0.182 0.000 1.129 347 Y CA -0.134 57.836 58.100 -0.216 0.000 1.161 347 Y CB -1.600 36.709 38.460 -0.252 0.000 0.997 347 Y HN -0.096 nan 8.280 nan 0.000 0.522 348 I N -0.370 120.182 120.570 -0.029 0.000 2.053 348 I HA -0.425 3.745 4.170 -0.000 0.000 0.236 348 I C 2.302 178.353 176.117 -0.110 0.000 1.038 348 I CA 2.250 63.499 61.300 -0.085 0.000 1.304 348 I CB -0.939 36.987 38.000 -0.124 0.000 1.023 348 I HN 0.163 nan 8.210 nan 0.000 0.395 349 T N 1.221 115.653 114.554 -0.204 0.000 2.685 349 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 349 T C 1.789 176.456 174.700 -0.055 0.000 1.034 349 T CA 1.637 63.638 62.100 -0.166 0.000 1.149 349 T CB -0.357 68.350 68.868 -0.268 0.000 0.860 349 T HN 0.220 nan 8.240 nan 0.000 0.449 350 I N 0.691 121.249 120.570 -0.020 0.000 2.090 350 I HA -0.096 4.074 4.170 -0.000 0.000 0.236 350 I C 2.946 179.077 176.117 0.024 0.000 1.064 350 I CA 1.400 62.724 61.300 0.040 0.000 1.324 350 I CB -0.973 37.076 38.000 0.082 0.000 1.044 350 I HN 0.302 nan 8.210 nan 0.000 0.399 351 G N 0.273 109.063 108.800 -0.017 0.000 2.556 351 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 351 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 351 G C 1.523 176.429 174.900 0.010 0.000 1.156 351 G CA 0.977 46.067 45.100 -0.017 0.000 0.766 351 G HN 0.485 nan 8.290 nan 0.000 0.583 352 Q N -0.130 119.667 119.800 -0.004 0.000 2.061 352 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 352 Q C 2.717 178.742 176.000 0.041 0.000 0.984 352 Q CA 1.150 56.959 55.803 0.009 0.000 0.846 352 Q CB -0.353 28.376 28.738 -0.014 0.000 0.902 352 Q HN 0.462 nan 8.270 nan 0.000 0.421 353 L N 0.255 121.503 121.223 0.043 0.000 2.056 353 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 353 L C 2.605 179.531 176.870 0.093 0.000 1.078 353 L CA 0.930 55.809 54.840 0.065 0.000 0.749 353 L CB -0.902 41.193 42.059 0.061 0.000 0.901 353 L HN 0.231 nan 8.230 nan 0.000 0.433 354 A N 0.108 122.985 122.820 0.095 0.000 1.873 354 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 354 A C 2.556 180.228 177.584 0.145 0.000 1.193 354 A CA 2.330 54.437 52.037 0.117 0.000 0.629 354 A CB -0.765 18.298 19.000 0.104 0.000 0.826 354 A HN 0.392 nan 8.150 nan 0.000 0.447 355 S N -0.382 115.395 115.700 0.128 0.000 2.365 355 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 355 S C 1.924 176.718 174.600 0.323 0.000 1.039 355 S CA 1.725 60.041 58.200 0.193 0.000 1.033 355 S CB -0.711 62.575 63.200 0.142 0.000 0.887 355 S HN 0.456 nan 8.310 nan 0.000 0.447 356 V N 1.718 121.768 119.914 0.225 0.000 2.407 356 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 356 V C 2.231 178.463 176.094 0.229 0.000 1.055 356 V CA 1.396 63.830 62.300 0.224 0.000 1.049 356 V CB -0.941 30.953 31.823 0.119 0.000 0.662 356 V HN 0.352 nan 8.190 nan 0.000 0.455 357 L N -0.210 121.124 121.223 0.184 0.000 2.056 357 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 357 L C 2.365 179.332 176.870 0.161 0.000 1.078 357 L CA 1.953 56.882 54.840 0.148 0.000 0.749 357 L CB -1.015 41.114 42.059 0.118 0.000 0.901 357 L HN 0.411 nan 8.230 nan 0.000 0.433 358 Y N -0.424 119.902 120.300 0.044 0.000 2.069 358 Y HA -0.350 4.200 4.550 -0.000 0.000 0.278 358 Y C 2.160 178.025 175.900 -0.059 0.000 1.175 358 Y CA 2.369 60.443 58.100 -0.044 0.000 1.134 358 Y CB -0.597 37.792 38.460 -0.119 0.000 0.965 358 Y HN 0.229 nan 8.280 nan 0.000 0.498 359 F N -1.248 118.833 119.950 0.217 0.000 2.259 359 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 359 F C 2.085 177.890 175.800 0.009 0.000 1.088 359 F CA 0.829 58.891 58.000 0.104 0.000 1.358 359 F CB -0.663 38.433 39.000 0.160 0.000 1.040 359 F HN 0.134 nan 8.300 nan 0.000 0.505 360 L N -0.046 121.289 121.223 0.186 0.000 1.994 360 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 360 L C 2.209 179.095 176.870 0.025 0.000 1.071 360 L CA 1.695 56.592 54.840 0.095 0.000 0.745 360 L CB -0.916 41.194 42.059 0.084 0.000 0.892 360 L HN 0.075 nan 8.230 nan 0.000 0.431 361 L N -1.165 120.047 121.223 -0.019 0.000 2.079 361 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 361 L C 2.389 179.187 176.870 -0.119 0.000 1.081 361 L CA 1.263 56.059 54.840 -0.074 0.000 0.752 361 L CB -0.515 41.477 42.059 -0.112 0.000 0.896 361 L HN 0.316 nan 8.230 nan 0.000 0.433 362 I N -1.374 119.092 120.570 -0.174 0.000 2.429 362 I HA -0.170 4.000 4.170 -0.000 0.000 0.247 362 I C 2.188 178.277 176.117 -0.047 0.000 1.099 362 I CA 0.747 61.943 61.300 -0.173 0.000 1.422 362 I CB -0.091 37.724 38.000 -0.308 0.000 1.112 362 I HN 0.224 nan 8.210 nan 0.000 0.430 363 L N -0.168 121.076 121.223 0.035 0.000 2.249 363 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 363 L C 1.884 178.781 176.870 0.044 0.000 1.090 363 L CA 1.330 56.219 54.840 0.082 0.000 0.802 363 L CB -0.008 42.148 42.059 0.162 0.000 0.947 363 L HN -0.019 nan 8.230 nan 0.000 0.453 364 V N -2.237 117.694 119.914 0.029 0.000 3.102 364 V HA 0.042 4.162 4.120 -0.000 0.000 0.225 364 V C 2.014 178.110 176.094 0.005 0.000 1.301 364 V CA 0.150 62.461 62.300 0.018 0.000 1.308 364 V CB 0.462 32.302 31.823 0.027 0.000 1.129 364 V HN 0.062 nan 8.190 nan 0.000 0.502 365 L N -0.265 120.960 121.223 0.003 0.000 1.932 365 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 365 L C 2.613 179.474 176.870 -0.016 0.000 1.077 365 L CA 2.258 57.097 54.840 -0.001 0.000 0.765 365 L CB -0.854 41.207 42.059 0.003 0.000 0.888 365 L HN 0.293 nan 8.230 nan 0.000 0.433 366 M N -0.134 119.446 119.600 -0.033 0.000 2.204 366 M HA -0.217 4.263 4.480 -0.000 0.000 0.255 366 M C -0.130 176.132 176.300 -0.064 0.000 1.073 366 M CA 2.425 57.693 55.300 -0.054 0.000 1.084 366 M CB -2.028 30.526 32.600 -0.076 0.000 1.289 366 M HN 0.181 nan 8.290 nan 0.000 0.419 367 P HA -0.198 nan 4.420 nan 0.000 0.219 367 P C 1.377 178.653 177.300 -0.040 0.000 1.161 367 P CA 2.021 65.089 63.100 -0.054 0.000 0.909 367 P CB -0.513 31.171 31.700 -0.028 0.000 0.793 368 T N -0.016 114.525 114.554 -0.022 0.000 2.674 368 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 368 T C 2.041 176.733 174.700 -0.012 0.000 1.039 368 T CA 1.912 64.005 62.100 -0.011 0.000 1.150 368 T CB -1.071 67.797 68.868 -0.001 0.000 0.864 368 T HN 0.121 nan 8.240 nan 0.000 0.427 369 A N 1.375 124.186 122.820 -0.016 0.000 1.986 369 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 369 A C 2.540 180.109 177.584 -0.026 0.000 1.171 369 A CA 2.105 54.134 52.037 -0.013 0.000 0.640 369 A CB -1.431 17.559 19.000 -0.016 0.000 0.811 369 A HN 0.535 nan 8.150 nan 0.000 0.451 370 G N -1.028 107.739 108.800 -0.056 0.000 2.453 370 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 370 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 370 G C 1.598 176.475 174.900 -0.039 0.000 1.201 370 G CA 1.702 46.753 45.100 -0.082 0.000 0.784 370 G HN 0.424 nan 8.290 nan 0.000 0.545 371 T N 1.788 116.327 114.554 -0.024 0.000 2.570 371 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 371 T C 2.314 177.030 174.700 0.026 0.000 1.071 371 T CA 1.496 63.598 62.100 0.003 0.000 1.172 371 T CB -0.360 68.511 68.868 0.004 0.000 0.864 371 T HN 0.241 nan 8.240 nan 0.000 0.421 372 I N 1.137 121.720 120.570 0.022 0.000 2.074 372 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 372 I C 2.711 178.859 176.117 0.052 0.000 1.037 372 I CA 1.950 63.269 61.300 0.033 0.000 1.301 372 I CB -0.695 37.320 38.000 0.026 0.000 1.016 372 I HN 0.420 nan 8.210 nan 0.000 0.400 373 E N 0.740 120.971 120.200 0.051 0.000 2.114 373 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 373 E C 1.919 178.609 176.600 0.149 0.000 1.008 373 E CA 1.507 57.956 56.400 0.082 0.000 0.810 373 E CB -0.271 29.468 29.700 0.064 0.000 0.739 373 E HN 0.496 nan 8.360 nan 0.000 0.456 374 N N 0.853 119.642 118.700 0.148 0.000 2.166 374 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 374 N C 1.652 177.308 175.510 0.244 0.000 1.019 374 N CA 0.994 54.204 53.050 0.267 0.000 0.856 374 N CB -0.208 38.351 38.487 0.120 0.000 0.993 374 N HN 0.192 nan 8.380 nan 0.000 0.426 375 K N 1.348 121.827 120.400 0.131 0.000 2.167 375 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 375 K C 1.894 178.533 176.600 0.065 0.000 1.052 375 K CA 0.392 56.734 56.287 0.092 0.000 0.956 375 K CB -0.083 32.454 32.500 0.062 0.000 0.735 375 K HN 0.132 nan 8.250 nan 0.000 0.451 376 L N 0.978 122.239 121.223 0.063 0.000 2.083 376 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 376 L C 2.305 179.179 176.870 0.006 0.000 1.083 376 L CA 0.823 55.684 54.840 0.035 0.000 0.752 376 L CB -0.310 41.773 42.059 0.039 0.000 0.899 376 L HN 0.092 nan 8.230 nan 0.000 0.433 377 L N -0.448 120.786 121.223 0.018 0.000 2.478 377 L HA -0.054 4.286 4.340 -0.000 0.000 0.223 377 L C 1.675 178.417 176.870 -0.215 0.000 1.140 377 L CA 0.526 55.290 54.840 -0.128 0.000 0.842 377 L CB -0.096 41.859 42.059 -0.175 0.000 0.953 377 L HN 0.278 nan 8.230 nan 0.000 0.452 378 K N -1.435 118.924 120.400 -0.068 0.000 3.509 378 K HA -0.217 4.103 4.320 -0.000 0.000 0.302 378 K C -0.038 176.564 176.600 0.003 0.000 1.355 378 K CA 0.234 56.492 56.287 -0.048 0.000 0.953 378 K CB -1.671 30.771 32.500 -0.096 0.000 1.321 378 K HN 0.280 nan 8.250 nan 0.000 0.461 379 W N 0.000 121.297 121.300 -0.006 0.000 2.388 379 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 379 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 379 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 379 W HN 0.000 nan 8.180 nan 0.000 0.535