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 2how_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLEKFIHLL GERGFDGALI SPGTNLYYLT GLRLHEVGER LAILAVSAEG DATA SEQUENCE DYRFLAPSLY ENVVNNFPAT FWHDGENPYA KLREILEELG ISKGRILIED DATA SEQUENCE TMRADWLIGI MKLGKFTFQP LSSLIKELRM IKDKEEVKMM EHASRIADKV DATA SEQUENCE FEEILTWDLI GMKERELALK IELLIRELSD GIAFEPIVAS GENAANPHHE DATA SEQUENCE PGERKIRKGD IIILDYGARW KGYCSDITRT IGLGELDERL VKIYEVVKDA DATA SEQUENCE QESAFKAVRE GIKAKDVDSR AREVISKAGY GEYFIHRTGH GLGLDVHEEP DATA SEQUENCE YIGPDGEVIL KNGMTFTIEP GIYVPGLGGV RIEDDIVVDE GKGRRLTKAE DATA SEQUENCE RELIIL 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 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 R N 0.977 121.417 120.500 -0.100 0.000 2.094 2 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 2 R C 1.924 178.207 176.300 -0.028 0.000 1.137 2 R CA 2.134 58.161 56.100 -0.120 0.000 0.943 2 R CB -0.660 29.408 30.300 -0.386 0.000 0.850 2 R HN 0.379 nan 8.270 nan 0.000 0.433 3 L N 1.538 122.714 121.223 -0.079 0.000 2.042 3 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 3 L C 1.745 178.665 176.870 0.083 0.000 1.076 3 L CA 1.906 56.726 54.840 -0.034 0.000 0.749 3 L CB -0.379 41.569 42.059 -0.185 0.000 0.893 3 L HN 0.057 nan 8.230 nan 0.000 0.432 4 E N -0.262 119.964 120.200 0.043 0.000 2.077 4 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 4 E C 2.192 178.861 176.600 0.115 0.000 0.989 4 E CA 1.403 57.848 56.400 0.076 0.000 0.800 4 E CB -0.201 29.526 29.700 0.045 0.000 0.746 4 E HN 0.450 nan 8.360 nan 0.000 0.452 5 K N -0.324 120.144 120.400 0.113 0.000 2.026 5 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 5 K C 2.049 178.772 176.600 0.205 0.000 1.048 5 K CA 1.246 57.618 56.287 0.143 0.000 0.929 5 K CB -0.372 32.206 32.500 0.131 0.000 0.713 5 K HN 0.088 nan 8.250 nan 0.000 0.439 6 F N 2.117 122.114 119.950 0.078 0.000 2.091 6 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 6 F C 1.886 177.737 175.800 0.086 0.000 1.103 6 F CA 1.452 59.498 58.000 0.078 0.000 1.228 6 F CB -0.256 38.771 39.000 0.046 0.000 0.984 6 F HN -0.068 nan 8.300 nan 0.000 0.477 7 I N -0.744 119.856 120.570 0.050 0.000 2.226 7 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 7 I C 2.444 178.551 176.117 -0.016 0.000 1.100 7 I CA 1.745 63.034 61.300 -0.018 0.000 1.374 7 I CB -0.722 37.344 38.000 0.109 0.000 1.057 7 I HN 0.224 nan 8.210 nan 0.000 0.413 8 H N 0.937 119.990 119.070 -0.029 0.000 2.293 8 H HA -0.211 4.344 4.556 -0.001 0.000 0.300 8 H C 1.982 177.286 175.328 -0.040 0.000 1.082 8 H CA 1.836 57.875 56.048 -0.015 0.000 1.308 8 H CB -0.200 29.569 29.762 0.012 0.000 1.375 8 H HN 0.105 nan 8.280 nan 0.000 0.495 9 L N 0.262 121.472 121.223 -0.023 0.000 2.043 9 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 9 L C 2.420 179.202 176.870 -0.148 0.000 1.075 9 L CA 1.435 56.226 54.840 -0.083 0.000 0.752 9 L CB -0.993 41.059 42.059 -0.012 0.000 0.891 9 L HN 0.452 nan 8.230 nan 0.000 0.432 10 L N -1.043 120.017 121.223 -0.272 0.000 1.978 10 L HA -0.259 4.081 4.340 -0.001 0.000 0.218 10 L C 2.399 179.251 176.870 -0.030 0.000 1.075 10 L CA 1.855 56.578 54.840 -0.196 0.000 0.767 10 L CB -1.180 40.692 42.059 -0.311 0.000 0.890 10 L HN 0.487 nan 8.230 nan 0.000 0.434 11 G N -1.239 107.505 108.800 -0.093 0.000 2.446 11 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 11 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 11 G C 1.408 176.239 174.900 -0.115 0.000 1.168 11 G CA 0.893 45.941 45.100 -0.086 0.000 0.771 11 G HN 0.500 nan 8.290 nan 0.000 0.551 12 E N 0.038 120.127 120.200 -0.184 0.000 2.118 12 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 12 E C 2.342 178.890 176.600 -0.085 0.000 0.992 12 E CA 0.646 56.951 56.400 -0.158 0.000 0.804 12 E CB 0.025 29.603 29.700 -0.204 0.000 0.741 12 E HN 0.166 nan 8.360 nan 0.000 0.458 13 R N -1.111 119.367 120.500 -0.036 0.000 2.313 13 R HA 0.064 4.403 4.340 -0.001 0.000 0.199 13 R C 1.354 177.522 176.300 -0.220 0.000 0.958 13 R CA 0.852 56.944 56.100 -0.013 0.000 1.047 13 R CB 0.678 31.094 30.300 0.192 0.000 0.955 13 R HN 0.429 nan 8.270 nan 0.000 0.481 14 G N 0.168 108.831 108.800 -0.229 0.000 2.218 14 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 14 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 14 G C 0.032 174.683 174.900 -0.414 0.000 0.994 14 G CA -0.474 44.406 45.100 -0.366 0.000 0.637 14 G HN 0.197 nan 8.290 nan 0.000 0.505 15 F N 1.992 121.923 119.950 -0.032 0.000 2.418 15 F HA 0.448 4.975 4.527 -0.001 0.000 0.341 15 F C 1.367 177.162 175.800 -0.008 0.000 1.120 15 F CA -0.142 57.851 58.000 -0.012 0.000 1.232 15 F CB 0.702 39.694 39.000 -0.014 0.000 1.175 15 F HN -0.079 nan 8.300 nan 0.000 0.569 16 D N 0.800 121.324 120.400 0.207 0.000 2.305 16 D HA 0.213 4.852 4.640 -0.001 0.000 0.206 16 D C 1.018 177.409 176.300 0.151 0.000 0.974 16 D CA 0.794 54.878 54.000 0.139 0.000 0.871 16 D CB 0.567 41.442 40.800 0.126 0.000 0.947 16 D HN 0.680 nan 8.370 nan 0.000 0.516 17 G N -0.401 108.510 108.800 0.185 0.000 2.428 17 G HA2 0.556 4.516 3.960 -0.001 0.000 0.304 17 G HA3 0.556 4.516 3.960 -0.001 0.000 0.304 17 G C -1.930 173.065 174.900 0.158 0.000 1.303 17 G CA -0.034 45.163 45.100 0.162 0.000 0.825 17 G HN 0.234 nan 8.290 nan 0.000 0.484 18 A N -0.862 122.064 122.820 0.176 0.000 2.574 18 A HA 0.792 5.111 4.320 -0.001 0.000 0.297 18 A C -1.540 176.135 177.584 0.152 0.000 1.062 18 A CA -0.508 51.634 52.037 0.176 0.000 0.686 18 A CB 1.352 20.539 19.000 0.311 0.000 1.285 18 A HN 1.041 nan 8.150 nan 0.000 0.403 19 L N 2.247 123.531 121.223 0.103 0.000 2.343 19 L HA 0.568 4.908 4.340 -0.001 0.000 0.278 19 L C -1.136 175.779 176.870 0.076 0.000 0.996 19 L CA -0.219 54.669 54.840 0.080 0.000 0.831 19 L CB 1.447 43.523 42.059 0.029 0.000 1.232 19 L HN 0.595 nan 8.230 nan 0.000 0.413 20 I N 2.464 123.090 120.570 0.092 0.000 2.411 20 I HA 0.275 4.445 4.170 -0.001 0.000 0.284 20 I C 0.452 176.646 176.117 0.129 0.000 1.012 20 I CA -0.296 61.045 61.300 0.069 0.000 1.119 20 I CB 1.926 39.923 38.000 -0.004 0.000 1.261 20 I HN 0.597 nan 8.210 nan 0.000 0.448 21 S N 5.719 121.509 115.700 0.150 0.000 2.645 21 S HA 0.538 5.007 4.470 -0.001 0.000 0.266 21 S C -2.551 172.137 174.600 0.147 0.000 1.258 21 S CA -1.391 56.961 58.200 0.254 0.000 0.990 21 S CB 0.405 63.782 63.200 0.296 0.000 0.967 21 S HN 0.271 nan 8.310 nan 0.000 0.556 22 P HA 0.438 nan 4.420 nan 0.000 0.266 22 P C 0.494 177.799 177.300 0.009 0.000 1.193 22 P CA 0.850 63.991 63.100 0.068 0.000 0.770 22 P CB 0.034 31.778 31.700 0.074 0.000 0.836 23 G N 0.350 109.142 108.800 -0.013 0.000 2.350 23 G HA2 0.102 4.062 3.960 -0.001 0.000 0.282 23 G HA3 0.102 4.062 3.960 -0.001 0.000 0.282 23 G C 0.812 175.706 174.900 -0.011 0.000 1.314 23 G CA 0.029 45.113 45.100 -0.027 0.000 0.915 23 G HN 0.454 nan 8.290 nan 0.000 0.499 24 T N -1.316 113.226 114.554 -0.020 0.000 2.720 24 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 24 T C 1.862 176.596 174.700 0.057 0.000 1.037 24 T CA 2.104 64.211 62.100 0.013 0.000 1.144 24 T CB -0.289 68.555 68.868 -0.041 0.000 0.864 24 T HN 0.360 nan 8.240 nan 0.000 0.444 25 N N 1.127 119.825 118.700 -0.003 0.000 2.142 25 N HA 0.045 4.784 4.740 -0.001 0.000 0.186 25 N C 1.934 177.424 175.510 -0.033 0.000 1.023 25 N CA 0.849 53.886 53.050 -0.022 0.000 0.852 25 N CB -0.482 37.961 38.487 -0.073 0.000 0.998 25 N HN 0.345 nan 8.380 nan 0.000 0.424 26 L N -0.041 121.152 121.223 -0.049 0.000 2.046 26 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 26 L C 2.254 179.057 176.870 -0.112 0.000 1.077 26 L CA 1.442 56.211 54.840 -0.118 0.000 0.747 26 L CB -0.450 41.543 42.059 -0.110 0.000 0.896 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 Y N -0.360 119.855 120.300 -0.141 0.000 2.145 27 Y HA -0.362 4.187 4.550 -0.001 0.000 0.286 27 Y C 2.578 178.433 175.900 -0.075 0.000 1.145 27 Y CA 2.020 60.046 58.100 -0.125 0.000 1.148 27 Y CB -0.888 37.517 38.460 -0.091 0.000 0.981 27 Y HN 0.267 nan 8.280 nan 0.000 0.507 28 Y N -0.257 119.931 120.300 -0.187 0.000 2.151 28 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 28 Y C 2.002 177.751 175.900 -0.252 0.000 1.166 28 Y CA 1.975 59.943 58.100 -0.221 0.000 1.163 28 Y CB -0.608 37.787 38.460 -0.109 0.000 0.974 28 Y HN 0.195 nan 8.280 nan 0.000 0.511 29 L N -0.791 120.267 121.223 -0.275 0.000 2.131 29 L HA -0.044 4.295 4.340 -0.001 0.000 0.206 29 L C 2.247 178.915 176.870 -0.337 0.000 1.087 29 L CA 2.252 56.881 54.840 -0.352 0.000 0.767 29 L CB -0.965 40.900 42.059 -0.323 0.000 0.917 29 L HN 0.540 nan 8.230 nan 0.000 0.441 30 T N -6.494 107.847 114.554 -0.355 0.000 3.087 30 T HA 0.372 4.721 4.350 -0.001 0.000 0.283 30 T C 1.336 175.833 174.700 -0.338 0.000 0.956 30 T CA 0.423 62.319 62.100 -0.339 0.000 0.894 30 T CB 0.599 69.119 68.868 -0.581 0.000 1.160 30 T HN 0.276 nan 8.240 nan 0.000 0.532 31 G N 1.844 110.393 108.800 -0.418 0.000 2.184 31 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 31 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 31 G C -0.021 174.845 174.900 -0.057 0.000 0.975 31 G CA 0.329 45.215 45.100 -0.357 0.000 0.642 31 G HN 0.663 nan 8.290 nan 0.000 0.536 32 L N 0.233 121.343 121.223 -0.189 0.000 2.380 32 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 32 L C 0.894 177.740 176.870 -0.041 0.000 1.138 32 L CA -0.435 54.275 54.840 -0.217 0.000 0.832 32 L CB 1.223 42.920 42.059 -0.603 0.000 1.124 32 L HN 0.315 nan 8.230 nan 0.000 0.454 33 R N 4.748 125.228 120.500 -0.034 0.000 2.502 33 R HA 0.555 4.895 4.340 -0.001 0.000 0.298 33 R C -1.835 174.444 176.300 -0.036 0.000 1.018 33 R CA -0.598 55.476 56.100 -0.043 0.000 0.899 33 R CB 1.133 31.384 30.300 -0.082 0.000 1.181 33 R HN 0.600 nan 8.270 nan 0.000 0.444 34 L N 4.629 125.811 121.223 -0.069 0.000 2.298 34 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 34 L C 0.121 177.024 176.870 0.054 0.000 1.013 34 L CA -0.934 53.819 54.840 -0.146 0.000 0.824 34 L CB 1.575 43.322 42.059 -0.519 0.000 1.221 34 L HN 0.617 nan 8.230 nan 0.000 0.418 35 H N 4.706 123.861 119.070 0.142 0.000 2.803 35 H HA 0.019 4.575 4.556 -0.001 0.000 0.330 35 H C -0.182 175.264 175.328 0.196 0.000 1.057 35 H CA -0.087 56.045 56.048 0.140 0.000 1.458 35 H CB 0.683 30.522 29.762 0.128 0.000 1.470 35 H HN 0.662 nan 8.280 nan 0.000 0.560 36 E N 3.197 123.258 120.200 -0.231 0.000 2.131 36 E HA -0.205 4.145 4.350 -0.001 0.000 0.166 36 E C 1.103 177.727 176.600 0.040 0.000 1.514 36 E CA 0.147 56.433 56.400 -0.190 0.000 0.646 36 E CB -0.525 28.941 29.700 -0.390 0.000 1.051 36 E HN 0.452 nan 8.360 nan 0.000 0.315 37 V N 0.395 120.374 119.914 0.109 0.000 2.427 37 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 37 V C 1.872 178.102 176.094 0.226 0.000 1.051 37 V CA 1.731 64.164 62.300 0.223 0.000 1.048 37 V CB -1.063 30.872 31.823 0.188 0.000 0.666 37 V HN 0.936 nan 8.190 nan 0.000 0.456 38 G N 0.613 109.496 108.800 0.138 0.000 2.591 38 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.298 38 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.298 38 G C 0.699 175.740 174.900 0.234 0.000 1.195 38 G CA 0.605 45.779 45.100 0.123 0.000 0.989 38 G HN 0.437 nan 8.290 nan 0.000 0.551 39 E N 1.023 121.384 120.200 0.267 0.000 2.274 39 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 39 E C 1.263 178.207 176.600 0.573 0.000 0.996 39 E CA 0.211 56.853 56.400 0.404 0.000 0.840 39 E CB 0.033 29.898 29.700 0.276 0.000 0.772 39 E HN 0.387 nan 8.360 nan 0.000 0.491 40 R N 1.796 122.578 120.500 0.470 0.000 2.404 40 R HA 0.054 4.394 4.340 -0.001 0.000 0.315 40 R C -0.164 176.268 176.300 0.220 0.000 1.032 40 R CA -0.325 56.049 56.100 0.458 0.000 0.992 40 R CB 0.146 30.707 30.300 0.434 0.000 0.959 40 R HN 0.027 nan 8.270 nan 0.000 0.428 41 L N 3.236 124.243 121.223 -0.360 0.000 2.628 41 L HA -0.022 4.318 4.340 -0.001 0.000 0.274 41 L C -0.322 176.197 176.870 -0.584 0.000 1.209 41 L CA 1.012 55.092 54.840 -1.267 0.000 0.930 41 L CB 0.350 41.532 42.059 -1.462 0.000 1.183 41 L HN 0.731 nan 8.230 nan 0.000 0.492 42 A N 7.442 129.875 122.820 -0.645 0.000 2.457 42 A HA 0.733 5.053 4.320 -0.001 0.000 0.283 42 A C -0.826 176.671 177.584 -0.146 0.000 1.166 42 A CA -0.424 51.457 52.037 -0.261 0.000 0.740 42 A CB 0.454 19.455 19.000 0.003 0.000 1.181 42 A HN 0.619 nan 8.150 nan 0.000 0.446 43 I N 2.434 122.839 120.570 -0.275 0.000 2.619 43 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 43 I C -1.210 174.991 176.117 0.141 0.000 1.100 43 I CA -0.905 60.386 61.300 -0.016 0.000 1.043 43 I CB 2.358 40.306 38.000 -0.086 0.000 1.239 43 I HN 0.589 nan 8.210 nan 0.000 0.420 44 L N 6.345 127.776 121.223 0.346 0.000 2.262 44 L HA 0.738 5.077 4.340 -0.001 0.000 0.288 44 L C -0.114 176.900 176.870 0.240 0.000 1.035 44 L CA 0.018 55.105 54.840 0.412 0.000 0.820 44 L CB 1.017 43.233 42.059 0.263 0.000 1.204 44 L HN 0.658 nan 8.230 nan 0.000 0.424 45 A N 5.250 128.211 122.820 0.235 0.000 2.290 45 A HA 0.776 5.095 4.320 -0.001 0.000 0.310 45 A C -0.952 176.781 177.584 0.248 0.000 1.202 45 A CA -0.463 51.687 52.037 0.188 0.000 0.837 45 A CB 0.922 20.003 19.000 0.136 0.000 1.139 45 A HN 0.584 nan 8.150 nan 0.000 0.509 46 V N 2.212 122.269 119.914 0.238 0.000 2.686 46 V HA 0.591 4.711 4.120 -0.001 0.000 0.306 46 V C 0.268 176.495 176.094 0.221 0.000 1.065 46 V CA -0.352 62.114 62.300 0.277 0.000 0.894 46 V CB 1.821 33.843 31.823 0.332 0.000 1.004 46 V HN 1.132 nan 8.190 nan 0.000 0.424 47 S N 3.241 119.062 115.700 0.202 0.000 2.651 47 S HA 0.723 5.192 4.470 -0.001 0.000 0.291 47 S C 1.064 175.739 174.600 0.125 0.000 1.141 47 S CA 0.079 58.370 58.200 0.151 0.000 1.027 47 S CB 2.016 65.293 63.200 0.128 0.000 1.043 47 S HN 1.267 nan 8.310 nan 0.000 0.530 48 A N 0.841 123.716 122.820 0.091 0.000 2.168 48 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 48 A C 1.794 179.414 177.584 0.059 0.000 1.152 48 A CA 0.659 52.728 52.037 0.053 0.000 0.716 48 A CB -0.593 18.430 19.000 0.038 0.000 0.794 48 A HN 0.810 nan 8.150 nan 0.000 0.465 49 E N -1.229 119.017 120.200 0.076 0.000 2.285 49 E HA 0.108 4.457 4.350 -0.001 0.000 0.194 49 E C 1.501 178.155 176.600 0.091 0.000 0.997 49 E CA 0.967 57.410 56.400 0.071 0.000 0.845 49 E CB -0.030 29.707 29.700 0.062 0.000 0.782 49 E HN 0.743 nan 8.360 nan 0.000 0.491 50 G N 0.667 109.544 108.800 0.129 0.000 2.421 50 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.188 50 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.188 50 G C 0.085 175.127 174.900 0.237 0.000 1.001 50 G CA -0.075 45.129 45.100 0.173 0.000 0.693 50 G HN 0.195 nan 8.290 nan 0.000 0.479 51 D N 0.572 121.068 120.400 0.161 0.000 2.339 51 D HA 0.601 5.241 4.640 -0.001 0.000 0.245 51 D C -0.051 176.390 176.300 0.236 0.000 1.115 51 D CA 0.540 54.591 54.000 0.085 0.000 0.917 51 D CB 0.674 41.499 40.800 0.041 0.000 1.192 51 D HN 0.613 nan 8.370 nan 0.000 0.428 52 Y N -1.161 119.173 120.300 0.056 0.000 2.573 52 Y HA 0.601 5.150 4.550 -0.001 0.000 0.328 52 Y C -1.243 174.705 175.900 0.079 0.000 1.170 52 Y CA -1.253 56.904 58.100 0.095 0.000 1.078 52 Y CB 0.884 39.425 38.460 0.135 0.000 1.341 52 Y HN 0.199 nan 8.280 nan 0.000 0.459 53 R N 2.122 122.793 120.500 0.285 0.000 2.698 53 R HA 0.683 5.023 4.340 -0.001 0.000 0.275 53 R C -2.520 174.004 176.300 0.374 0.000 1.001 53 R CA -0.816 55.415 56.100 0.218 0.000 0.896 53 R CB 1.795 32.143 30.300 0.080 0.000 1.218 53 R HN 0.725 nan 8.270 nan 0.000 0.462 54 F N 4.690 124.761 119.950 0.202 0.000 2.375 54 F HA 0.482 5.008 4.527 -0.001 0.000 0.361 54 F C -1.446 174.337 175.800 -0.029 0.000 1.117 54 F CA -1.282 56.803 58.000 0.142 0.000 1.037 54 F CB 0.976 40.126 39.000 0.250 0.000 1.192 54 F HN 0.380 nan 8.300 nan 0.000 0.452 55 L N 6.611 127.508 121.223 -0.542 0.000 2.265 55 L HA 0.827 5.166 4.340 -0.001 0.000 0.288 55 L C -0.891 175.492 176.870 -0.812 0.000 1.058 55 L CA -0.196 54.326 54.840 -0.530 0.000 0.809 55 L CB 0.332 42.198 42.059 -0.323 0.000 1.179 55 L HN 0.711 nan 8.230 nan 0.000 0.429 56 A N 6.752 129.240 122.820 -0.553 0.000 2.556 56 A HA 0.921 5.241 4.320 -0.001 0.000 0.294 56 A C -2.939 174.610 177.584 -0.059 0.000 1.091 56 A CA -1.372 50.478 52.037 -0.313 0.000 0.704 56 A CB 1.656 20.465 19.000 -0.319 0.000 1.300 56 A HN 0.556 nan 8.150 nan 0.000 0.406 57 P HA 0.112 nan 4.420 nan 0.000 0.275 57 P C 0.991 178.100 177.300 -0.318 0.000 1.227 57 P CA 0.412 62.992 63.100 -0.866 0.000 0.781 57 P CB 1.286 32.525 31.700 -0.768 0.000 0.906 58 S N 3.397 118.773 115.700 -0.541 0.000 2.413 58 S HA -0.209 4.261 4.470 -0.001 0.000 0.237 58 S C 1.907 176.286 174.600 -0.368 0.000 1.044 58 S CA 1.191 59.110 58.200 -0.469 0.000 1.024 58 S CB -1.161 61.564 63.200 -0.792 0.000 0.829 58 S HN 0.320 nan 8.310 nan 0.000 0.475 59 L N -0.310 120.683 121.223 -0.382 0.000 2.137 59 L HA -0.118 4.222 4.340 -0.001 0.000 0.213 59 L C 1.945 178.531 176.870 -0.474 0.000 1.085 59 L CA 1.825 56.396 54.840 -0.449 0.000 0.760 59 L CB -1.828 39.863 42.059 -0.613 0.000 0.893 59 L HN 0.436 nan 8.230 nan 0.000 0.434 60 Y N -0.603 119.658 120.300 -0.065 0.000 2.461 60 Y HA 0.047 4.596 4.550 -0.001 0.000 0.277 60 Y C 2.229 178.148 175.900 0.031 0.000 1.182 60 Y CA -0.255 57.869 58.100 0.040 0.000 1.276 60 Y CB -0.317 38.239 38.460 0.161 0.000 1.087 60 Y HN 0.237 nan 8.280 nan 0.000 0.519 61 E N 1.016 121.116 120.200 -0.166 0.000 2.108 61 E HA -0.321 4.028 4.350 -0.001 0.000 0.203 61 E C 1.230 177.755 176.600 -0.124 0.000 1.022 61 E CA 2.174 58.251 56.400 -0.539 0.000 0.823 61 E CB -0.039 29.189 29.700 -0.787 0.000 0.744 61 E HN 0.484 nan 8.360 nan 0.000 0.456 62 N N -1.162 117.503 118.700 -0.058 0.000 2.416 62 N HA -0.042 4.698 4.740 -0.001 0.000 0.177 62 N C 1.230 176.788 175.510 0.081 0.000 1.036 62 N CA 0.421 53.477 53.050 0.010 0.000 0.901 62 N CB 0.505 38.982 38.487 -0.017 0.000 0.976 62 N HN -0.012 nan 8.380 nan 0.000 0.444 63 V N 0.324 120.318 119.914 0.132 0.000 3.217 63 V HA -0.043 4.077 4.120 -0.001 0.000 0.264 63 V C 1.235 177.438 176.094 0.181 0.000 1.135 63 V CA 0.893 63.291 62.300 0.164 0.000 1.142 63 V CB -0.271 31.700 31.823 0.247 0.000 0.754 63 V HN 0.187 nan 8.190 nan 0.000 0.484 64 V N -1.644 118.422 119.914 0.253 0.000 3.421 64 V HA 0.261 4.380 4.120 -0.001 0.000 0.316 64 V C 1.223 177.477 176.094 0.266 0.000 1.347 64 V CA -0.519 61.950 62.300 0.282 0.000 1.183 64 V CB -1.425 30.699 31.823 0.502 0.000 1.092 64 V HN 0.510 nan 8.190 nan 0.000 0.433 65 N N 3.132 121.947 118.700 0.190 0.000 1.111 65 N HA -0.310 4.429 4.740 -0.001 0.000 0.131 65 N C 0.645 176.270 175.510 0.192 0.000 0.608 65 N CA 2.421 55.567 53.050 0.160 0.000 0.899 65 N CB -0.916 37.651 38.487 0.134 0.000 1.303 65 N HN 0.705 nan 8.380 nan 0.000 0.543 66 N N 0.530 119.338 118.700 0.180 0.000 2.234 66 N HA 0.104 4.844 4.740 -0.001 0.000 0.227 66 N C -0.162 175.446 175.510 0.163 0.000 1.151 66 N CA -0.146 52.996 53.050 0.153 0.000 0.865 66 N CB -0.002 38.540 38.487 0.091 0.000 1.066 66 N HN 0.274 nan 8.380 nan 0.000 0.515 67 F N 3.378 123.394 119.950 0.110 0.000 2.529 67 F HA 0.165 4.692 4.527 -0.001 0.000 0.365 67 F C -1.662 174.210 175.800 0.119 0.000 1.102 67 F CA -1.769 56.294 58.000 0.105 0.000 1.271 67 F CB 0.573 39.611 39.000 0.064 0.000 1.120 67 F HN -0.088 nan 8.300 nan 0.000 0.579 68 P HA 0.159 nan 4.420 nan 0.000 0.257 68 P C -1.224 176.114 177.300 0.064 0.000 1.227 68 P CA 0.402 63.377 63.100 -0.209 0.000 0.981 68 P CB -0.016 31.424 31.700 -0.434 0.000 1.044 69 A N 2.875 125.733 122.820 0.064 0.000 2.469 69 A HA 0.794 5.114 4.320 -0.001 0.000 0.299 69 A C -0.501 176.892 177.584 -0.318 0.000 1.098 69 A CA -0.439 51.550 52.037 -0.080 0.000 0.737 69 A CB 1.412 20.313 19.000 -0.165 0.000 1.312 69 A HN 0.263 nan 8.150 nan 0.000 0.414 70 T N 1.336 115.631 114.554 -0.431 0.000 2.824 70 T HA 0.622 4.971 4.350 -0.001 0.000 0.282 70 T C -1.101 173.308 174.700 -0.486 0.000 0.993 70 T CA 0.131 62.047 62.100 -0.306 0.000 0.967 70 T CB 0.264 69.057 68.868 -0.124 0.000 0.960 70 T HN 0.337 nan 8.240 nan 0.000 0.441 71 F N 3.261 123.218 119.950 0.012 0.000 2.450 71 F HA 0.660 5.187 4.527 -0.001 0.000 0.332 71 F C 0.147 175.909 175.800 -0.063 0.000 1.093 71 F CA -1.129 56.824 58.000 -0.078 0.000 1.003 71 F CB 1.302 40.204 39.000 -0.162 0.000 1.151 71 F HN 0.548 nan 8.300 nan 0.000 0.474 72 W N 2.363 123.614 121.300 -0.081 0.000 2.689 72 W HA 0.536 5.195 4.660 -0.001 0.000 0.340 72 W C -1.426 174.956 176.519 -0.228 0.000 1.060 72 W CA -0.785 56.491 57.345 -0.115 0.000 1.218 72 W CB 0.484 29.878 29.460 -0.111 0.000 1.410 72 W HN 0.481 nan 8.180 nan 0.000 0.528 73 H N 1.937 121.078 119.070 0.118 0.000 2.472 73 H HA 0.102 4.657 4.556 -0.001 0.000 0.338 73 H C -0.411 174.957 175.328 0.066 0.000 1.133 73 H CA -0.550 55.467 56.048 -0.053 0.000 1.216 73 H CB 1.546 31.308 29.762 -0.000 0.000 1.497 73 H HN 0.286 nan 8.280 nan 0.000 0.500 74 D N 1.413 121.825 120.400 0.020 0.000 2.570 74 D HA 0.081 4.720 4.640 -0.001 0.000 0.243 74 D C 1.347 177.763 176.300 0.193 0.000 1.171 74 D CA 1.491 55.570 54.000 0.133 0.000 0.879 74 D CB 0.571 41.390 40.800 0.032 0.000 1.143 74 D HN 0.974 nan 8.370 nan 0.000 0.511 75 G N 2.603 111.553 108.800 0.250 0.000 2.318 75 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.172 75 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.172 75 G C 0.210 175.211 174.900 0.168 0.000 1.002 75 G CA -0.461 44.740 45.100 0.169 0.000 0.697 75 G HN 0.483 nan 8.290 nan 0.000 0.483 76 E N -0.019 120.325 120.200 0.239 0.000 2.259 76 E HA 0.496 4.846 4.350 -0.001 0.000 0.257 76 E C -0.876 175.762 176.600 0.063 0.000 0.998 76 E CA -1.097 55.403 56.400 0.165 0.000 0.866 76 E CB 1.061 30.894 29.700 0.222 0.000 1.220 76 E HN 0.030 nan 8.360 nan 0.000 0.415 77 N N 2.196 120.889 118.700 -0.012 0.000 2.527 77 N HA 0.120 4.859 4.740 -0.001 0.000 0.236 77 N C -1.843 173.512 175.510 -0.258 0.000 0.999 77 N CA -2.265 50.731 53.050 -0.090 0.000 0.935 77 N CB 0.877 39.359 38.487 -0.007 0.000 1.132 77 N HN 0.229 nan 8.380 nan 0.000 0.511 78 P HA -0.133 nan 4.420 nan 0.000 0.222 78 P C 0.679 177.544 177.300 -0.725 0.000 1.147 78 P CA 1.088 63.577 63.100 -1.019 0.000 0.790 78 P CB 0.137 30.554 31.700 -2.138 0.000 0.780 79 Y N 0.780 120.837 120.300 -0.405 0.000 2.293 79 Y HA -0.004 4.546 4.550 -0.001 0.000 0.291 79 Y C 2.877 178.680 175.900 -0.162 0.000 1.137 79 Y CA 1.167 59.112 58.100 -0.259 0.000 1.202 79 Y CB -1.308 37.037 38.460 -0.192 0.000 0.990 79 Y HN -0.014 nan 8.280 nan 0.000 0.537 80 A N 0.309 123.119 122.820 -0.016 0.000 1.929 80 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 80 A C 2.172 179.735 177.584 -0.035 0.000 1.176 80 A CA 1.385 53.419 52.037 -0.006 0.000 0.628 80 A CB -0.339 18.659 19.000 -0.004 0.000 0.816 80 A HN 0.356 nan 8.150 nan 0.000 0.444 81 K N -0.746 119.598 120.400 -0.093 0.000 2.057 81 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 81 K C 1.860 178.411 176.600 -0.082 0.000 1.050 81 K CA 1.216 57.456 56.287 -0.079 0.000 0.935 81 K CB -0.433 32.007 32.500 -0.099 0.000 0.715 81 K HN 0.360 nan 8.250 nan 0.000 0.439 82 L N 2.105 123.247 121.223 -0.135 0.000 2.079 82 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 82 L C 2.469 179.335 176.870 -0.007 0.000 1.081 82 L CA 1.560 56.342 54.840 -0.097 0.000 0.752 82 L CB -0.447 41.527 42.059 -0.142 0.000 0.896 82 L HN 0.089 nan 8.230 nan 0.000 0.433 83 R N -0.348 120.162 120.500 0.017 0.000 2.082 83 R HA -0.217 4.122 4.340 -0.001 0.000 0.234 83 R C 2.194 178.520 176.300 0.043 0.000 1.136 83 R CA 2.126 58.259 56.100 0.056 0.000 0.935 83 R CB -0.343 29.988 30.300 0.052 0.000 0.842 83 R HN 0.502 nan 8.270 nan 0.000 0.430 84 E N 0.149 120.362 120.200 0.021 0.000 2.097 84 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 84 E C 2.070 178.683 176.600 0.022 0.000 1.000 84 E CA 1.874 58.286 56.400 0.019 0.000 0.804 84 E CB -0.204 29.502 29.700 0.010 0.000 0.740 84 E HN 0.445 nan 8.360 nan 0.000 0.454 85 I N 0.862 121.441 120.570 0.015 0.000 2.179 85 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 85 I C 2.363 178.508 176.117 0.048 0.000 1.088 85 I CA 1.018 62.330 61.300 0.020 0.000 1.357 85 I CB -0.250 37.752 38.000 0.003 0.000 1.051 85 I HN 0.128 nan 8.210 nan 0.000 0.409 86 L N 0.164 121.427 121.223 0.067 0.000 2.083 86 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 86 L C 2.514 179.440 176.870 0.093 0.000 1.083 86 L CA 1.421 56.325 54.840 0.105 0.000 0.752 86 L CB -0.603 41.552 42.059 0.161 0.000 0.899 86 L HN 0.281 nan 8.230 nan 0.000 0.433 87 E N 0.298 120.540 120.200 0.070 0.000 2.058 87 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 87 E C 2.026 178.651 176.600 0.042 0.000 0.997 87 E CA 1.722 58.153 56.400 0.052 0.000 0.801 87 E CB 0.042 29.764 29.700 0.038 0.000 0.746 87 E HN 0.626 nan 8.360 nan 0.000 0.450 88 E N 0.328 120.549 120.200 0.036 0.000 2.208 88 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 88 E C 1.848 178.467 176.600 0.032 0.000 0.988 88 E CA 0.649 57.065 56.400 0.027 0.000 0.828 88 E CB -0.120 29.589 29.700 0.016 0.000 0.763 88 E HN 0.271 nan 8.360 nan 0.000 0.478 89 L N 0.327 121.580 121.223 0.049 0.000 2.558 89 L HA 0.234 4.574 4.340 -0.001 0.000 0.225 89 L C 1.335 178.247 176.870 0.070 0.000 1.128 89 L CA 0.394 55.271 54.840 0.061 0.000 0.868 89 L CB -0.030 42.080 42.059 0.084 0.000 1.006 89 L HN 0.459 nan 8.230 nan 0.000 0.454 90 G N 1.792 110.631 108.800 0.066 0.000 2.143 90 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.248 90 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.248 90 G C 0.461 175.414 174.900 0.088 0.000 0.991 90 G CA 0.400 45.538 45.100 0.064 0.000 0.689 90 G HN 0.530 nan 8.290 nan 0.000 0.522 91 I N -1.542 119.102 120.570 0.123 0.000 2.997 91 I HA 0.521 4.691 4.170 -0.001 0.000 0.329 91 I C 0.945 177.229 176.117 0.278 0.000 1.367 91 I CA -0.094 61.316 61.300 0.184 0.000 0.902 91 I CB 0.713 38.828 38.000 0.192 0.000 2.104 91 I HN 0.126 nan 8.210 nan 0.000 0.581 92 S N 1.242 117.053 115.700 0.185 0.000 2.622 92 S HA 0.366 4.835 4.470 -0.001 0.000 0.236 92 S C 0.123 174.658 174.600 -0.109 0.000 0.956 92 S CA -0.379 57.921 58.200 0.167 0.000 0.971 92 S CB -0.147 63.099 63.200 0.076 0.000 0.782 92 S HN 0.750 nan 8.310 nan 0.000 0.468 93 K N -0.860 119.496 120.400 -0.075 0.000 2.870 93 K HA 0.490 4.809 4.320 -0.001 0.000 0.290 93 K C -0.435 176.166 176.600 0.001 0.000 1.070 93 K CA 0.016 56.084 56.287 -0.365 0.000 0.843 93 K CB 0.448 32.786 32.500 -0.271 0.000 1.475 93 K HN 0.681 nan 8.250 nan 0.000 0.359 94 G N 1.322 110.118 108.800 -0.007 0.000 2.362 94 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.517 94 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.517 94 G C -1.733 173.250 174.900 0.139 0.000 1.256 94 G CA -0.822 44.322 45.100 0.073 0.000 1.027 94 G HN 0.570 nan 8.290 nan 0.000 0.491 95 R N -0.015 120.562 120.500 0.130 0.000 2.202 95 R HA 0.566 4.906 4.340 -0.001 0.000 0.334 95 R C 0.029 176.522 176.300 0.321 0.000 1.036 95 R CA -0.403 55.810 56.100 0.188 0.000 0.878 95 R CB 0.706 31.074 30.300 0.113 0.000 1.067 95 R HN 0.385 nan 8.270 nan 0.000 0.457 96 I N 4.271 125.009 120.570 0.281 0.000 2.569 96 I HA 0.335 4.505 4.170 -0.001 0.000 0.296 96 I C 0.035 176.280 176.117 0.212 0.000 1.028 96 I CA -0.976 60.472 61.300 0.246 0.000 1.082 96 I CB 1.665 39.767 38.000 0.170 0.000 1.264 96 I HN 0.482 nan 8.210 nan 0.000 0.429 97 L N 5.287 126.540 121.223 0.050 0.000 2.334 97 L HA 0.508 4.847 4.340 -0.001 0.000 0.277 97 L C -0.455 176.441 176.870 0.043 0.000 1.075 97 L CA -0.548 54.258 54.840 -0.057 0.000 0.804 97 L CB 1.306 43.244 42.059 -0.202 0.000 1.174 97 L HN 0.284 nan 8.230 nan 0.000 0.438 98 I N 2.099 122.681 120.570 0.020 0.000 2.465 98 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 98 I C 0.117 176.218 176.117 -0.027 0.000 1.014 98 I CA -0.806 60.481 61.300 -0.021 0.000 1.093 98 I CB 1.605 39.534 38.000 -0.118 0.000 1.267 98 I HN 0.521 nan 8.210 nan 0.000 0.431 99 E N 4.296 124.485 120.200 -0.018 0.000 2.585 99 E HA -0.087 4.262 4.350 -0.001 0.000 0.252 99 E C 0.438 177.011 176.600 -0.045 0.000 0.981 99 E CA 0.485 56.871 56.400 -0.025 0.000 0.943 99 E CB 0.550 30.244 29.700 -0.010 0.000 0.923 99 E HN 0.406 nan 8.360 nan 0.000 0.486 100 D N 2.069 122.444 120.400 -0.041 0.000 2.133 100 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 100 D C 1.393 177.653 176.300 -0.066 0.000 0.997 100 D CA 2.293 56.265 54.000 -0.046 0.000 0.840 100 D CB -0.188 40.594 40.800 -0.030 0.000 0.947 100 D HN 0.638 nan 8.370 nan 0.000 0.452 101 T N -2.167 112.344 114.554 -0.073 0.000 3.194 101 T HA 0.054 4.404 4.350 -0.001 0.000 0.251 101 T C 0.793 175.400 174.700 -0.155 0.000 1.132 101 T CA -0.320 61.720 62.100 -0.100 0.000 1.028 101 T CB -0.416 68.399 68.868 -0.088 0.000 0.976 101 T HN 0.063 nan 8.240 nan 0.000 0.535 102 M N 2.306 121.817 119.600 -0.148 0.000 2.249 102 M HA 0.195 4.675 4.480 -0.001 0.000 0.340 102 M C 0.078 176.197 176.300 -0.301 0.000 1.166 102 M CA -0.360 54.809 55.300 -0.218 0.000 1.115 102 M CB 0.493 33.041 32.600 -0.087 0.000 1.606 102 M HN 0.097 nan 8.290 nan 0.000 0.448 103 R N 3.349 123.510 120.500 -0.565 0.000 2.538 103 R HA 0.044 4.383 4.340 -0.001 0.000 0.282 103 R C 1.158 177.306 176.300 -0.253 0.000 1.009 103 R CA 0.346 56.142 56.100 -0.505 0.000 1.063 103 R CB 0.290 30.056 30.300 -0.889 0.000 0.945 103 R HN 0.927 nan 8.270 nan 0.000 0.414 104 A N 3.381 126.108 122.820 -0.155 0.000 1.940 104 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 104 A C 1.566 179.141 177.584 -0.015 0.000 1.176 104 A CA 1.921 53.911 52.037 -0.079 0.000 0.631 104 A CB -0.373 18.588 19.000 -0.065 0.000 0.814 104 A HN 0.918 nan 8.150 nan 0.000 0.446 105 D N -1.528 118.881 120.400 0.014 0.000 2.219 105 D HA -0.197 4.442 4.640 -0.001 0.000 0.205 105 D C 1.512 177.965 176.300 0.254 0.000 0.970 105 D CA 0.879 54.939 54.000 0.101 0.000 0.851 105 D CB -0.600 40.273 40.800 0.121 0.000 0.943 105 D HN 0.573 nan 8.370 nan 0.000 0.488 106 W N 1.010 122.334 121.300 0.039 0.000 2.407 106 W HA 0.170 4.829 4.660 -0.001 0.000 0.305 106 W C 2.452 178.993 176.519 0.038 0.000 1.196 106 W CA -0.184 57.235 57.345 0.124 0.000 1.311 106 W CB -1.122 28.378 29.460 0.066 0.000 1.135 106 W HN 0.002 nan 8.180 nan 0.000 0.514 107 L N 0.040 121.359 121.223 0.161 0.000 2.083 107 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 107 L C 1.995 178.840 176.870 -0.042 0.000 1.083 107 L CA 1.608 56.413 54.840 -0.058 0.000 0.752 107 L CB -0.601 41.335 42.059 -0.204 0.000 0.899 107 L HN -0.049 nan 8.230 nan 0.000 0.433 108 I N -0.583 119.986 120.570 -0.002 0.000 2.315 108 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 108 I C 2.529 178.622 176.117 -0.041 0.000 1.117 108 I CA 1.228 62.524 61.300 -0.006 0.000 1.404 108 I CB -0.680 37.312 38.000 -0.013 0.000 1.071 108 I HN 0.299 nan 8.210 nan 0.000 0.419 109 G N 0.987 109.711 108.800 -0.126 0.000 2.408 109 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 109 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 109 G C 1.680 176.506 174.900 -0.123 0.000 1.150 109 G CA 0.427 45.282 45.100 -0.408 0.000 0.776 109 G HN 0.300 nan 8.290 nan 0.000 0.542 110 I N 0.437 121.052 120.570 0.074 0.000 2.361 110 I HA -0.133 4.037 4.170 -0.001 0.000 0.251 110 I C 2.796 179.070 176.117 0.263 0.000 1.133 110 I CA 0.813 62.205 61.300 0.154 0.000 1.413 110 I CB -0.099 37.935 38.000 0.057 0.000 1.073 110 I HN 0.147 nan 8.210 nan 0.000 0.424 111 M N -0.053 119.696 119.600 0.248 0.000 2.358 111 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 111 M C 1.869 178.336 176.300 0.278 0.000 1.064 111 M CA 1.630 57.162 55.300 0.386 0.000 1.093 111 M CB -0.212 32.559 32.600 0.286 0.000 1.401 111 M HN 0.082 nan 8.290 nan 0.000 0.440 112 K N 0.097 120.592 120.400 0.159 0.000 2.418 112 K HA 0.070 4.390 4.320 -0.001 0.000 0.195 112 K C 1.360 178.029 176.600 0.114 0.000 1.035 112 K CA 0.524 56.865 56.287 0.090 0.000 1.003 112 K CB 0.114 32.617 32.500 0.006 0.000 0.793 112 K HN 0.373 nan 8.250 nan 0.000 0.494 113 L N -0.194 121.159 121.223 0.215 0.000 2.591 113 L HA 0.169 4.509 4.340 -0.001 0.000 0.228 113 L C 0.911 177.880 176.870 0.164 0.000 1.133 113 L CA -0.231 54.738 54.840 0.214 0.000 0.880 113 L CB 0.123 42.349 42.059 0.279 0.000 1.033 113 L HN 0.168 nan 8.230 nan 0.000 0.450 114 G N -0.350 108.486 108.800 0.060 0.000 2.320 114 G HA2 0.227 4.186 3.960 -0.001 0.000 0.296 114 G HA3 0.227 4.186 3.960 -0.001 0.000 0.296 114 G C -1.825 172.689 174.900 -0.643 0.000 1.306 114 G CA -0.761 44.080 45.100 -0.431 0.000 0.836 114 G HN -0.207 nan 8.290 nan 0.000 0.517 115 K N 0.471 120.418 120.400 -0.756 0.000 2.299 115 K HA 0.694 5.013 4.320 -0.001 0.000 0.268 115 K C -1.127 175.076 176.600 -0.661 0.000 1.075 115 K CA -0.301 55.690 56.287 -0.493 0.000 0.936 115 K CB -0.120 32.211 32.500 -0.282 0.000 1.228 115 K HN 0.282 nan 8.250 nan 0.000 0.454 116 F N 0.099 119.922 119.950 -0.212 0.000 2.613 116 F HA 0.564 5.091 4.527 -0.001 0.000 0.342 116 F C 0.379 175.841 175.800 -0.564 0.000 1.066 116 F CA -1.002 56.747 58.000 -0.419 0.000 1.002 116 F CB 2.093 40.678 39.000 -0.691 0.000 1.319 116 F HN 0.067 nan 8.300 nan 0.000 0.495 117 T N 1.395 115.744 114.554 -0.342 0.000 2.879 117 T HA 0.568 4.917 4.350 -0.001 0.000 0.290 117 T C -1.098 173.433 174.700 -0.282 0.000 0.993 117 T CA -0.533 61.414 62.100 -0.255 0.000 0.975 117 T CB 0.571 69.405 68.868 -0.057 0.000 0.981 117 T HN 0.229 nan 8.240 nan 0.000 0.439 118 F N 1.445 121.486 119.950 0.151 0.000 2.497 118 F HA 0.708 5.234 4.527 -0.001 0.000 0.331 118 F C 0.704 176.576 175.800 0.120 0.000 1.060 118 F CA -1.013 57.058 58.000 0.120 0.000 0.989 118 F CB 1.371 40.411 39.000 0.067 0.000 1.245 118 F HN 0.151 nan 8.300 nan 0.000 0.486 119 Q N 1.313 121.303 119.800 0.316 0.000 2.426 119 Q HA 0.271 4.611 4.340 -0.001 0.000 0.278 119 Q C -2.906 173.139 176.000 0.075 0.000 1.007 119 Q CA -1.895 54.018 55.803 0.184 0.000 0.850 119 Q CB 3.066 31.941 28.738 0.227 0.000 1.427 119 Q HN 0.206 nan 8.270 nan 0.000 0.391 120 P HA 0.014 nan 4.420 nan 0.000 0.271 120 P C 0.730 178.014 177.300 -0.028 0.000 1.220 120 P CA -0.210 62.892 63.100 0.004 0.000 0.768 120 P CB 0.814 32.522 31.700 0.013 0.000 0.848 121 L N 4.408 125.615 121.223 -0.027 0.000 2.081 121 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 121 L C 2.358 179.231 176.870 0.006 0.000 1.080 121 L CA 2.702 57.534 54.840 -0.014 0.000 0.754 121 L CB -1.385 40.676 42.059 0.003 0.000 0.893 121 L HN 0.447 nan 8.230 nan 0.000 0.433 122 S N -0.833 114.869 115.700 0.003 0.000 2.370 122 S HA -0.266 4.203 4.470 -0.001 0.000 0.226 122 S C 2.147 176.766 174.600 0.032 0.000 1.033 122 S CA 1.512 59.721 58.200 0.015 0.000 1.011 122 S CB -1.549 61.661 63.200 0.017 0.000 0.852 122 S HN 0.744 nan 8.310 nan 0.000 0.457 123 S N 1.755 117.474 115.700 0.030 0.000 2.423 123 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 123 S C 1.722 176.358 174.600 0.060 0.000 1.028 123 S CA 1.355 59.584 58.200 0.050 0.000 1.000 123 S CB -0.657 62.579 63.200 0.060 0.000 0.797 123 S HN 0.654 nan 8.310 nan 0.000 0.487 124 L N -1.171 120.080 121.223 0.046 0.000 2.526 124 L HA 0.432 4.771 4.340 -0.001 0.000 0.210 124 L C 2.102 179.046 176.870 0.122 0.000 1.048 124 L CA 0.306 55.191 54.840 0.075 0.000 0.852 124 L CB -0.202 41.866 42.059 0.016 0.000 1.128 124 L HN 0.258 nan 8.230 nan 0.000 0.482 125 I N 1.205 121.862 120.570 0.144 0.000 2.454 125 I HA -0.281 3.888 4.170 -0.001 0.000 0.254 125 I C 2.456 178.602 176.117 0.048 0.000 1.156 125 I CA 1.704 63.093 61.300 0.149 0.000 1.433 125 I CB -0.361 37.680 38.000 0.067 0.000 1.082 125 I HN 0.356 nan 8.210 nan 0.000 0.432 126 K N -0.012 120.406 120.400 0.031 0.000 2.209 126 K HA -0.203 4.117 4.320 -0.001 0.000 0.204 126 K C 1.704 178.318 176.600 0.023 0.000 1.048 126 K CA 1.695 57.985 56.287 0.005 0.000 0.940 126 K CB -0.594 31.921 32.500 0.026 0.000 0.729 126 K HN 0.404 nan 8.250 nan 0.000 0.451 127 E N 1.108 121.344 120.200 0.060 0.000 2.118 127 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 127 E C 2.065 178.714 176.600 0.081 0.000 0.992 127 E CA 1.392 57.836 56.400 0.073 0.000 0.804 127 E CB -0.113 29.641 29.700 0.090 0.000 0.741 127 E HN 0.357 nan 8.360 nan 0.000 0.458 128 L N -0.057 121.228 121.223 0.103 0.000 2.084 128 L HA -0.037 4.302 4.340 -0.001 0.000 0.202 128 L C 2.479 179.384 176.870 0.059 0.000 1.074 128 L CA 0.818 55.746 54.840 0.147 0.000 0.757 128 L CB -0.394 41.838 42.059 0.289 0.000 0.918 128 L HN -0.028 nan 8.230 nan 0.000 0.444 129 R N -0.240 120.161 120.500 -0.164 0.000 2.193 129 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 129 R C 2.204 178.447 176.300 -0.095 0.000 1.110 129 R CA 1.116 57.013 56.100 -0.340 0.000 0.988 129 R CB -0.225 29.766 30.300 -0.515 0.000 0.871 129 R HN 0.362 nan 8.270 nan 0.000 0.458 130 M N 0.304 119.887 119.600 -0.028 0.000 2.296 130 M HA -0.046 4.433 4.480 -0.001 0.000 0.265 130 M C -0.140 176.190 176.300 0.050 0.000 1.064 130 M CA 1.079 56.389 55.300 0.015 0.000 1.109 130 M CB 0.524 33.139 32.600 0.025 0.000 1.396 130 M HN -0.082 nan 8.290 nan 0.000 0.430 131 I N 2.013 122.621 120.570 0.064 0.000 2.307 131 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 131 I C -0.405 175.768 176.117 0.093 0.000 1.054 131 I CA -0.443 60.902 61.300 0.076 0.000 1.218 131 I CB 0.503 38.549 38.000 0.077 0.000 1.398 131 I HN -0.095 nan 8.210 nan 0.000 0.475 132 K N 4.464 124.914 120.400 0.083 0.000 2.298 132 K HA 0.156 4.476 4.320 -0.001 0.000 0.280 132 K C 0.079 176.713 176.600 0.057 0.000 1.032 132 K CA -0.302 56.037 56.287 0.088 0.000 0.958 132 K CB 0.553 33.090 32.500 0.062 0.000 0.978 132 K HN 0.542 nan 8.250 nan 0.000 0.472 133 D N 1.266 121.700 120.400 0.056 0.000 2.423 133 D HA 0.118 4.758 4.640 -0.001 0.000 0.255 133 D C 0.558 176.850 176.300 -0.012 0.000 1.174 133 D CA -0.516 53.499 54.000 0.025 0.000 1.008 133 D CB 0.649 41.465 40.800 0.027 0.000 1.101 133 D HN 0.088 nan 8.370 nan 0.000 0.516 134 K N -0.476 119.915 120.400 -0.014 0.000 2.089 134 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 134 K C 1.772 178.344 176.600 -0.046 0.000 1.048 134 K CA 1.455 57.727 56.287 -0.025 0.000 0.926 134 K CB -0.139 32.352 32.500 -0.016 0.000 0.714 134 K HN 0.400 nan 8.250 nan 0.000 0.448 135 E N 0.518 120.687 120.200 -0.052 0.000 2.028 135 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 135 E C 1.967 178.471 176.600 -0.161 0.000 0.988 135 E CA 1.117 57.474 56.400 -0.072 0.000 0.799 135 E CB -0.142 29.526 29.700 -0.053 0.000 0.755 135 E HN 0.415 nan 8.360 nan 0.000 0.447 136 E N 0.384 120.444 120.200 -0.234 0.000 2.114 136 E HA -0.189 4.161 4.350 -0.001 0.000 0.199 136 E C 2.167 178.536 176.600 -0.385 0.000 1.008 136 E CA 1.567 57.644 56.400 -0.539 0.000 0.810 136 E CB -0.136 29.373 29.700 -0.319 0.000 0.739 136 E HN 0.064 nan 8.360 nan 0.000 0.456 137 V N 1.340 121.152 119.914 -0.170 0.000 2.490 137 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 137 V C 2.122 178.168 176.094 -0.080 0.000 1.061 137 V CA 1.678 63.920 62.300 -0.097 0.000 1.064 137 V CB -0.422 31.367 31.823 -0.056 0.000 0.670 137 V HN 0.194 nan 8.190 nan 0.000 0.461 138 K N -0.481 119.873 120.400 -0.077 0.000 2.057 138 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 138 K C 2.277 178.872 176.600 -0.007 0.000 1.050 138 K CA 1.429 57.694 56.287 -0.035 0.000 0.935 138 K CB -0.242 32.248 32.500 -0.017 0.000 0.715 138 K HN 0.333 nan 8.250 nan 0.000 0.439 139 M N 0.374 119.954 119.600 -0.033 0.000 2.065 139 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 139 M C 2.313 178.703 176.300 0.150 0.000 1.069 139 M CA 1.850 57.209 55.300 0.097 0.000 1.110 139 M CB -0.905 31.636 32.600 -0.098 0.000 1.328 139 M HN 0.224 nan 8.290 nan 0.000 0.405 140 M N -0.204 119.430 119.600 0.056 0.000 2.108 140 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 140 M C 1.983 178.314 176.300 0.052 0.000 1.066 140 M CA 1.635 57.001 55.300 0.110 0.000 1.107 140 M CB -0.586 32.058 32.600 0.074 0.000 1.356 140 M HN 0.306 nan 8.290 nan 0.000 0.406 141 E N -0.796 119.403 120.200 -0.000 0.000 2.160 141 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 141 E C 2.026 178.575 176.600 -0.086 0.000 0.991 141 E CA 0.932 57.304 56.400 -0.046 0.000 0.810 141 E CB -0.215 29.450 29.700 -0.058 0.000 0.742 141 E HN 0.518 nan 8.360 nan 0.000 0.466 142 H N 0.139 119.106 119.070 -0.171 0.000 2.333 142 H HA 0.033 4.588 4.556 -0.001 0.000 0.302 142 H C 2.030 177.220 175.328 -0.230 0.000 1.075 142 H CA 1.556 57.393 56.048 -0.351 0.000 1.348 142 H CB 0.082 29.393 29.762 -0.753 0.000 1.393 142 H HN 0.171 nan 8.280 nan 0.000 0.509 143 A N -0.046 122.848 122.820 0.123 0.000 1.972 143 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 143 A C 2.736 180.361 177.584 0.068 0.000 1.169 143 A CA 1.637 53.782 52.037 0.180 0.000 0.635 143 A CB -0.513 18.640 19.000 0.255 0.000 0.810 143 A HN 0.414 nan 8.150 nan 0.000 0.446 144 S N -0.797 114.909 115.700 0.009 0.000 2.371 144 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 144 S C 2.135 176.701 174.600 -0.056 0.000 1.029 144 S CA 1.400 59.584 58.200 -0.027 0.000 0.978 144 S CB -0.277 62.893 63.200 -0.049 0.000 0.833 144 S HN 0.633 nan 8.310 nan 0.000 0.466 145 R N 1.984 122.413 120.500 -0.117 0.000 2.081 145 R HA 0.084 4.423 4.340 -0.001 0.000 0.235 145 R C 1.852 178.093 176.300 -0.099 0.000 1.131 145 R CA 1.429 57.443 56.100 -0.144 0.000 0.960 145 R CB -1.047 29.097 30.300 -0.261 0.000 0.856 145 R HN 0.445 nan 8.270 nan 0.000 0.436 146 I N 0.412 120.927 120.570 -0.092 0.000 2.264 146 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 146 I C 2.230 178.394 176.117 0.079 0.000 1.111 146 I CA 1.427 62.726 61.300 -0.002 0.000 1.382 146 I CB -0.466 37.578 38.000 0.074 0.000 1.060 146 I HN 0.307 nan 8.210 nan 0.000 0.418 147 A N 0.307 123.186 122.820 0.098 0.000 1.972 147 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 147 A C 1.948 179.646 177.584 0.190 0.000 1.169 147 A CA 1.828 53.979 52.037 0.189 0.000 0.635 147 A CB -0.460 18.569 19.000 0.048 0.000 0.810 147 A HN 0.347 nan 8.150 nan 0.000 0.446 148 D N -0.036 120.417 120.400 0.088 0.000 2.097 148 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 148 D C 1.921 178.294 176.300 0.121 0.000 0.984 148 D CA 1.344 55.406 54.000 0.104 0.000 0.826 148 D CB -0.288 40.527 40.800 0.025 0.000 0.973 148 D HN 0.468 nan 8.370 nan 0.000 0.460 149 K N 0.556 120.986 120.400 0.049 0.000 2.044 149 K HA -0.110 4.209 4.320 -0.001 0.000 0.210 149 K C 2.236 178.840 176.600 0.006 0.000 1.049 149 K CA 0.784 57.077 56.287 0.009 0.000 0.927 149 K CB -0.300 32.194 32.500 -0.009 0.000 0.713 149 K HN -0.025 nan 8.250 nan 0.000 0.443 150 V N 1.156 121.101 119.914 0.052 0.000 2.392 150 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 150 V C 2.012 178.085 176.094 -0.035 0.000 1.059 150 V CA 1.739 64.027 62.300 -0.021 0.000 1.051 150 V CB -0.528 31.275 31.823 -0.033 0.000 0.658 150 V HN 0.245 nan 8.190 nan 0.000 0.455 151 F N 1.342 121.288 119.950 -0.007 0.000 2.146 151 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 151 F C 2.329 178.049 175.800 -0.134 0.000 1.096 151 F CA 1.895 59.882 58.000 -0.022 0.000 1.275 151 F CB -0.376 38.658 39.000 0.057 0.000 1.008 151 F HN 0.256 nan 8.300 nan 0.000 0.480 152 E N -0.347 119.711 120.200 -0.236 0.000 2.110 152 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 152 E C 2.018 178.382 176.600 -0.393 0.000 0.988 152 E CA 1.365 57.553 56.400 -0.354 0.000 0.804 152 E CB -0.217 29.380 29.700 -0.171 0.000 0.745 152 E HN 0.357 nan 8.360 nan 0.000 0.458 153 E N 1.046 121.034 120.200 -0.354 0.000 2.072 153 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 153 E C 1.852 177.890 176.600 -0.937 0.000 0.985 153 E CA 0.813 56.946 56.400 -0.446 0.000 0.801 153 E CB -0.098 29.433 29.700 -0.280 0.000 0.750 153 E HN 0.225 nan 8.360 nan 0.000 0.452 154 I N 0.297 120.255 120.570 -1.021 0.000 2.264 154 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 154 I C 1.840 177.480 176.117 -0.794 0.000 1.111 154 I CA 0.837 61.374 61.300 -1.272 0.000 1.382 154 I CB -0.256 37.354 38.000 -0.651 0.000 1.060 154 I HN 0.137 nan 8.210 nan 0.000 0.418 155 L N 0.541 121.391 121.223 -0.622 0.000 2.642 155 L HA -0.131 4.209 4.340 -0.001 0.000 0.236 155 L C 2.119 178.813 176.870 -0.293 0.000 1.169 155 L CA 1.226 55.809 54.840 -0.428 0.000 0.851 155 L CB -0.920 40.843 42.059 -0.492 0.000 0.968 155 L HN 0.457 nan 8.230 nan 0.000 0.453 156 T N -5.960 108.390 114.554 -0.340 0.000 3.023 156 T HA 0.045 4.395 4.350 -0.001 0.000 0.253 156 T C 0.324 175.076 174.700 0.087 0.000 1.038 156 T CA -0.578 61.446 62.100 -0.127 0.000 0.962 156 T CB 0.026 68.839 68.868 -0.091 0.000 1.018 156 T HN 0.001 nan 8.240 nan 0.000 0.521 157 W N 2.391 123.658 121.300 -0.055 0.000 2.215 157 W HA 0.570 5.230 4.660 -0.001 0.000 0.342 157 W C -0.093 176.408 176.519 -0.031 0.000 1.237 157 W CA -1.634 55.688 57.345 -0.039 0.000 1.283 157 W CB 0.069 29.508 29.460 -0.036 0.000 1.131 157 W HN 0.095 nan 8.180 nan 0.000 0.606 158 D N 1.388 121.915 120.400 0.212 0.000 2.441 158 D HA 0.172 4.811 4.640 -0.001 0.000 0.221 158 D C 0.826 177.191 176.300 0.108 0.000 1.156 158 D CA -0.109 53.956 54.000 0.109 0.000 0.896 158 D CB 0.507 41.342 40.800 0.058 0.000 1.028 158 D HN -0.045 nan 8.370 nan 0.000 0.509 159 L N 3.984 125.274 121.223 0.113 0.000 2.395 159 L HA 0.092 4.431 4.340 -0.001 0.000 0.218 159 L C 0.590 177.500 176.870 0.066 0.000 1.130 159 L CA 0.338 55.241 54.840 0.105 0.000 0.826 159 L CB -0.717 41.407 42.059 0.108 0.000 0.941 159 L HN 0.550 nan 8.230 nan 0.000 0.451 160 I N 0.596 121.195 120.570 0.048 0.000 2.668 160 I HA 0.190 4.359 4.170 -0.001 0.000 0.285 160 I C 1.606 177.739 176.117 0.028 0.000 1.168 160 I CA 0.839 62.160 61.300 0.034 0.000 1.424 160 I CB -1.015 36.999 38.000 0.024 0.000 1.377 160 I HN 0.459 nan 8.210 nan 0.000 0.560 161 G N 5.112 113.928 108.800 0.027 0.000 2.205 161 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.261 161 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.261 161 G C 0.360 175.273 174.900 0.022 0.000 0.980 161 G CA 0.103 45.215 45.100 0.021 0.000 0.632 161 G HN 0.580 nan 8.290 nan 0.000 0.533 162 M N 1.300 120.919 119.600 0.031 0.000 2.211 162 M HA 0.376 4.856 4.480 -0.001 0.000 0.356 162 M C 0.612 176.937 176.300 0.041 0.000 1.216 162 M CA -0.143 55.175 55.300 0.031 0.000 1.134 162 M CB 0.412 33.037 32.600 0.042 0.000 1.564 162 M HN 0.102 nan 8.290 nan 0.000 0.463 163 K N 3.127 123.548 120.400 0.035 0.000 2.326 163 K HA 0.050 4.370 4.320 -0.001 0.000 0.275 163 K C 0.644 177.283 176.600 0.065 0.000 1.018 163 K CA -0.214 56.102 56.287 0.047 0.000 0.962 163 K CB 0.771 33.293 32.500 0.036 0.000 0.953 163 K HN 0.698 nan 8.250 nan 0.000 0.475 164 E N 1.744 121.997 120.200 0.089 0.000 2.070 164 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 164 E C 1.971 178.630 176.600 0.098 0.000 1.004 164 E CA 1.478 57.949 56.400 0.118 0.000 0.805 164 E CB 0.011 29.817 29.700 0.176 0.000 0.744 164 E HN 0.414 nan 8.360 nan 0.000 0.451 165 R N 0.910 121.455 120.500 0.076 0.000 2.127 165 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 165 R C 1.864 178.185 176.300 0.035 0.000 1.134 165 R CA 1.534 57.664 56.100 0.050 0.000 0.975 165 R CB 0.051 30.372 30.300 0.036 0.000 0.865 165 R HN 0.253 nan 8.270 nan 0.000 0.447 166 E N 0.086 120.304 120.200 0.029 0.000 2.107 166 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 166 E C 1.885 178.487 176.600 0.004 0.000 0.982 166 E CA 0.706 57.108 56.400 0.003 0.000 0.809 166 E CB -0.057 29.637 29.700 -0.009 0.000 0.756 166 E HN 0.169 nan 8.360 nan 0.000 0.459 167 L N 1.324 122.577 121.223 0.050 0.000 2.027 167 L HA -0.039 4.301 4.340 -0.001 0.000 0.206 167 L C 2.278 179.212 176.870 0.107 0.000 1.074 167 L CA 1.964 56.865 54.840 0.102 0.000 0.745 167 L CB -0.828 41.323 42.059 0.153 0.000 0.898 167 L HN 0.030 nan 8.230 nan 0.000 0.433 168 A N -0.528 122.347 122.820 0.091 0.000 1.948 168 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 168 A C 2.262 179.869 177.584 0.038 0.000 1.177 168 A CA 2.104 54.187 52.037 0.075 0.000 0.636 168 A CB -1.094 17.951 19.000 0.075 0.000 0.815 168 A HN 0.505 nan 8.150 nan 0.000 0.449 169 L N -0.203 121.032 121.223 0.019 0.000 2.017 169 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 169 L C 2.213 179.067 176.870 -0.027 0.000 1.073 169 L CA 2.296 57.131 54.840 -0.009 0.000 0.745 169 L CB -0.551 41.495 42.059 -0.023 0.000 0.894 169 L HN 0.360 nan 8.230 nan 0.000 0.432 170 K N -0.607 119.763 120.400 -0.050 0.000 2.097 170 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 170 K C 2.096 178.737 176.600 0.068 0.000 1.049 170 K CA 1.717 57.933 56.287 -0.118 0.000 0.933 170 K CB -0.246 32.004 32.500 -0.418 0.000 0.717 170 K HN 0.379 nan 8.250 nan 0.000 0.442 171 I N 1.086 121.732 120.570 0.128 0.000 2.202 171 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 171 I C 2.666 178.762 176.117 -0.034 0.000 1.091 171 I CA 1.235 62.559 61.300 0.040 0.000 1.368 171 I CB -0.296 37.637 38.000 -0.111 0.000 1.058 171 I HN 0.281 nan 8.210 nan 0.000 0.410 172 E N 1.619 121.803 120.200 -0.026 0.000 2.070 172 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 172 E C 2.347 178.939 176.600 -0.013 0.000 1.004 172 E CA 1.571 57.953 56.400 -0.029 0.000 0.805 172 E CB -0.121 29.567 29.700 -0.019 0.000 0.744 172 E HN 0.454 nan 8.360 nan 0.000 0.451 173 L N 0.297 121.515 121.223 -0.007 0.000 2.046 173 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 173 L C 2.741 179.624 176.870 0.021 0.000 1.077 173 L CA 0.517 55.355 54.840 -0.003 0.000 0.747 173 L CB -0.397 41.648 42.059 -0.023 0.000 0.896 173 L HN 0.281 nan 8.230 nan 0.000 0.432 174 L N 0.058 121.311 121.223 0.049 0.000 2.083 174 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 174 L C 2.279 179.180 176.870 0.051 0.000 1.083 174 L CA 1.694 56.582 54.840 0.081 0.000 0.752 174 L CB -0.296 41.862 42.059 0.165 0.000 0.899 174 L HN 0.096 nan 8.230 nan 0.000 0.433 175 I N -0.961 119.622 120.570 0.022 0.000 2.315 175 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 175 I C 2.415 178.562 176.117 0.050 0.000 1.117 175 I CA 1.032 62.353 61.300 0.034 0.000 1.404 175 I CB -0.217 37.786 38.000 0.005 0.000 1.071 175 I HN 0.225 nan 8.210 nan 0.000 0.419 176 R N 0.173 120.690 120.500 0.029 0.000 2.193 176 R HA -0.130 4.209 4.340 -0.001 0.000 0.213 176 R C 2.092 178.414 176.300 0.036 0.000 1.055 176 R CA 0.761 56.876 56.100 0.025 0.000 0.995 176 R CB -0.101 30.203 30.300 0.006 0.000 0.893 176 R HN 0.418 nan 8.270 nan 0.000 0.459 177 E N 0.453 120.680 120.200 0.045 0.000 2.076 177 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 177 E C 1.175 177.824 176.600 0.082 0.000 0.979 177 E CA 0.708 57.139 56.400 0.051 0.000 0.807 177 E CB 0.276 30.005 29.700 0.048 0.000 0.761 177 E HN 0.084 nan 8.360 nan 0.000 0.454 178 L N 0.477 121.761 121.223 0.102 0.000 2.492 178 L HA 0.098 4.438 4.340 -0.001 0.000 0.223 178 L C 0.954 177.973 176.870 0.248 0.000 1.132 178 L CA 0.463 55.392 54.840 0.148 0.000 0.850 178 L CB 0.259 42.389 42.059 0.118 0.000 0.966 178 L HN 0.127 nan 8.230 nan 0.000 0.454 179 S N -3.854 111.978 115.700 0.221 0.000 2.973 179 S HA 0.324 4.794 4.470 -0.001 0.000 0.317 179 S C 0.219 174.879 174.600 0.099 0.000 1.196 179 S CA -0.609 57.774 58.200 0.306 0.000 0.894 179 S CB 0.633 64.040 63.200 0.344 0.000 1.292 179 S HN -0.056 nan 8.310 nan 0.000 0.614 180 D N 0.836 121.241 120.400 0.009 0.000 2.363 180 D HA 0.421 5.060 4.640 -0.001 0.000 0.220 180 D C 0.913 177.181 176.300 -0.053 0.000 0.994 180 D CA 1.644 55.579 54.000 -0.108 0.000 0.890 180 D CB 0.019 40.682 40.800 -0.227 0.000 0.906 180 D HN 0.977 nan 8.370 nan 0.000 0.530 181 G N 0.243 109.044 108.800 0.002 0.000 2.347 181 G HA2 0.120 4.079 3.960 -0.001 0.000 0.321 181 G HA3 0.120 4.079 3.960 -0.001 0.000 0.321 181 G C -0.769 174.134 174.900 0.006 0.000 1.412 181 G CA -0.729 44.367 45.100 -0.005 0.000 0.990 181 G HN 0.130 nan 8.290 nan 0.000 0.637 182 I N -0.840 119.720 120.570 -0.016 0.000 2.634 182 I HA 0.584 4.753 4.170 -0.001 0.000 0.284 182 I C 1.428 177.519 176.117 -0.043 0.000 1.124 182 I CA -0.064 61.204 61.300 -0.054 0.000 1.417 182 I CB 1.325 39.271 38.000 -0.090 0.000 1.396 182 I HN 0.857 nan 8.210 nan 0.000 0.571 183 A N 5.519 128.296 122.820 -0.072 0.000 2.016 183 A HA 0.235 4.554 4.320 -0.001 0.000 0.217 183 A C 0.605 178.309 177.584 0.201 0.000 1.162 183 A CA 0.977 53.055 52.037 0.068 0.000 0.662 183 A CB -0.474 18.627 19.000 0.169 0.000 0.812 183 A HN 0.882 nan 8.150 nan 0.000 0.450 184 F N -3.854 116.109 119.950 0.022 0.000 2.858 184 F HA 0.557 5.084 4.527 -0.001 0.000 0.319 184 F C -0.972 174.852 175.800 0.041 0.000 1.166 184 F CA -1.516 56.493 58.000 0.015 0.000 0.899 184 F CB 0.497 39.494 39.000 -0.005 0.000 1.332 184 F HN -0.124 nan 8.300 nan 0.000 0.461 185 E N 2.347 122.681 120.200 0.224 0.000 2.324 185 E HA 0.277 4.627 4.350 -0.001 0.000 0.271 185 E C -2.451 174.236 176.600 0.145 0.000 1.028 185 E CA -1.527 54.941 56.400 0.114 0.000 0.890 185 E CB 0.310 30.084 29.700 0.123 0.000 1.004 185 E HN 0.245 nan 8.360 nan 0.000 0.431 186 P HA -0.004 nan 4.420 nan 0.000 0.267 186 P C -0.647 176.765 177.300 0.187 0.000 1.200 186 P CA 0.485 63.639 63.100 0.091 0.000 0.772 186 P CB 0.529 32.258 31.700 0.049 0.000 0.855 187 I N 2.041 122.769 120.570 0.264 0.000 2.433 187 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 187 I C -0.624 175.632 176.117 0.232 0.000 1.001 187 I CA -0.912 60.524 61.300 0.226 0.000 1.119 187 I CB 2.055 40.195 38.000 0.234 0.000 1.289 187 I HN -0.053 nan 8.210 nan 0.000 0.438 188 V N 5.433 125.478 119.914 0.218 0.000 2.447 188 V HA 0.595 4.714 4.120 -0.001 0.000 0.292 188 V C -0.185 176.086 176.094 0.296 0.000 1.021 188 V CA -0.467 61.969 62.300 0.226 0.000 0.850 188 V CB 1.579 33.514 31.823 0.185 0.000 1.005 188 V HN 0.817 nan 8.190 nan 0.000 0.426 189 A N 3.850 126.828 122.820 0.263 0.000 2.310 189 A HA 0.845 5.164 4.320 -0.001 0.000 0.304 189 A C 0.122 177.747 177.584 0.070 0.000 1.231 189 A CA -0.396 51.754 52.037 0.188 0.000 0.799 189 A CB 1.157 20.271 19.000 0.190 0.000 1.162 189 A HN 0.921 nan 8.150 nan 0.000 0.486 190 S N 2.043 117.751 115.700 0.014 0.000 2.638 190 S HA 0.838 5.308 4.470 -0.001 0.000 0.298 190 S C 0.898 175.485 174.600 -0.022 0.000 1.111 190 S CA 0.045 58.256 58.200 0.019 0.000 1.027 190 S CB 1.202 64.427 63.200 0.042 0.000 1.064 190 S HN 2.504 nan 8.310 nan 0.000 0.525 191 G N 2.448 111.246 108.800 -0.002 0.000 2.652 191 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.318 191 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.318 191 G C 0.779 175.664 174.900 -0.025 0.000 1.295 191 G CA 0.613 45.706 45.100 -0.011 0.000 0.999 191 G HN 1.147 nan 8.290 nan 0.000 0.548 192 E N 1.628 121.810 120.200 -0.031 0.000 2.472 192 E HA -0.071 4.279 4.350 -0.001 0.000 0.200 192 E C 1.790 178.356 176.600 -0.057 0.000 1.046 192 E CA 1.479 57.861 56.400 -0.031 0.000 0.871 192 E CB -0.721 28.966 29.700 -0.021 0.000 0.806 192 E HN 0.748 nan 8.360 nan 0.000 0.533 193 N N 0.962 119.586 118.700 -0.126 0.000 2.409 193 N HA 0.033 4.772 4.740 -0.001 0.000 0.179 193 N C 1.646 177.054 175.510 -0.170 0.000 1.032 193 N CA 0.674 53.551 53.050 -0.288 0.000 0.898 193 N CB -0.018 38.073 38.487 -0.660 0.000 0.971 193 N HN 0.263 nan 8.380 nan 0.000 0.441 194 A N 0.919 123.711 122.820 -0.047 0.000 2.225 194 A HA 0.066 4.386 4.320 -0.001 0.000 0.215 194 A C 2.156 179.847 177.584 0.179 0.000 1.164 194 A CA 1.124 53.205 52.037 0.072 0.000 0.710 194 A CB -0.390 18.644 19.000 0.057 0.000 0.780 194 A HN 0.346 nan 8.150 nan 0.000 0.473 195 A N -0.215 122.677 122.820 0.119 0.000 2.016 195 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 195 A C 1.097 178.794 177.584 0.187 0.000 1.162 195 A CA 0.703 52.847 52.037 0.178 0.000 0.662 195 A CB -0.353 18.691 19.000 0.074 0.000 0.812 195 A HN 0.644 nan 8.150 nan 0.000 0.450 196 N N 0.086 118.864 118.700 0.129 0.000 2.439 196 N HA 0.263 5.002 4.740 -0.001 0.000 0.249 196 N C -2.215 173.367 175.510 0.120 0.000 1.003 196 N CA -1.781 51.332 53.050 0.105 0.000 0.942 196 N CB 1.398 39.972 38.487 0.145 0.000 1.115 196 N HN -0.105 nan 8.380 nan 0.000 0.505 197 P HA -0.112 nan 4.420 nan 0.000 0.218 197 P C 0.007 177.351 177.300 0.072 0.000 1.148 197 P CA 1.336 64.401 63.100 -0.059 0.000 0.822 197 P CB 0.168 31.747 31.700 -0.201 0.000 0.784 198 H N -3.807 115.264 119.070 0.001 0.000 2.524 198 H HA 0.088 4.644 4.556 -0.001 0.000 0.280 198 H C 0.400 175.764 175.328 0.060 0.000 1.018 198 H CA -0.401 55.657 56.048 0.017 0.000 1.165 198 H CB -1.440 28.316 29.762 -0.010 0.000 1.411 198 H HN 0.228 nan 8.280 nan 0.000 0.569 199 H N 1.309 120.448 119.070 0.115 0.000 3.064 199 H HA -0.020 4.535 4.556 -0.001 0.000 0.329 199 H C 0.191 175.572 175.328 0.088 0.000 1.020 199 H CA 0.312 56.418 56.048 0.096 0.000 1.402 199 H CB 0.441 30.260 29.762 0.096 0.000 1.379 199 H HN 0.374 nan 8.280 nan 0.000 0.594 200 E N 6.929 126.723 120.200 -0.677 0.000 2.113 200 E HA 0.241 4.590 4.350 -0.001 0.000 0.273 200 E C -2.424 173.726 176.600 -0.750 0.000 0.924 200 E CA -2.570 53.544 56.400 -0.477 0.000 0.764 200 E CB 0.691 30.270 29.700 -0.201 0.000 1.104 200 E HN 0.549 nan 8.360 nan 0.000 0.406 201 P HA -0.094 nan 4.420 nan 0.000 0.257 201 P C -0.251 177.041 177.300 -0.013 0.000 1.153 201 P CA 0.485 63.544 63.100 -0.068 0.000 0.762 201 P CB 0.860 32.587 31.700 0.045 0.000 0.743 202 G N 2.992 111.868 108.800 0.128 0.000 3.122 202 G HA2 0.261 4.221 3.960 -0.001 0.000 0.180 202 G HA3 0.261 4.221 3.960 -0.001 0.000 0.180 202 G C 0.377 175.333 174.900 0.094 0.000 1.279 202 G CA -0.345 44.817 45.100 0.104 0.000 0.987 202 G HN 0.328 nan 8.290 nan 0.000 0.589 203 E N -0.113 120.134 120.200 0.078 0.000 2.489 203 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 203 E C 1.102 177.737 176.600 0.058 0.000 1.057 203 E CA -0.339 56.096 56.400 0.058 0.000 0.866 203 E CB 0.211 29.936 29.700 0.042 0.000 0.916 203 E HN 0.375 nan 8.360 nan 0.000 0.500 204 R N 2.182 122.726 120.500 0.073 0.000 2.538 204 R HA -0.002 4.337 4.340 -0.001 0.000 0.282 204 R C -0.261 176.071 176.300 0.053 0.000 1.009 204 R CA 0.305 56.439 56.100 0.058 0.000 1.063 204 R CB 0.388 30.722 30.300 0.056 0.000 0.945 204 R HN -0.196 nan 8.270 nan 0.000 0.414 205 K N 4.762 125.186 120.400 0.040 0.000 2.174 205 K HA 0.220 4.540 4.320 -0.001 0.000 0.275 205 K C -0.168 176.454 176.600 0.037 0.000 1.015 205 K CA -0.404 55.905 56.287 0.037 0.000 0.933 205 K CB 1.191 33.707 32.500 0.027 0.000 1.025 205 K HN 0.521 nan 8.250 nan 0.000 0.463 206 I N 5.524 126.119 120.570 0.042 0.000 2.436 206 I HA 0.040 4.209 4.170 -0.001 0.000 0.289 206 I C 0.747 176.883 176.117 0.033 0.000 1.083 206 I CA -0.189 61.137 61.300 0.043 0.000 1.372 206 I CB -0.098 37.935 38.000 0.056 0.000 1.408 206 I HN 0.530 nan 8.210 nan 0.000 0.516 207 R N 6.039 126.555 120.500 0.026 0.000 2.893 207 R HA 0.576 4.916 4.340 -0.001 0.000 0.245 207 R C -0.552 175.758 176.300 0.017 0.000 1.192 207 R CA -1.102 55.010 56.100 0.020 0.000 1.077 207 R CB 0.678 30.988 30.300 0.015 0.000 1.253 207 R HN 0.334 nan 8.270 nan 0.000 0.505 208 K N -0.223 120.185 120.400 0.013 0.000 2.319 208 K HA 0.207 4.526 4.320 -0.001 0.000 0.265 208 K C 0.384 176.987 176.600 0.006 0.000 1.000 208 K CA 1.264 57.556 56.287 0.009 0.000 0.943 208 K CB 0.301 32.804 32.500 0.006 0.000 0.950 208 K HN 0.885 nan 8.250 nan 0.000 0.485 209 G N 2.340 111.142 108.800 0.003 0.000 2.182 209 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.248 209 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.248 209 G C -0.779 174.122 174.900 0.002 0.000 1.042 209 G CA -0.022 45.078 45.100 -0.000 0.000 0.775 209 G HN 0.616 nan 8.290 nan 0.000 0.501 210 D N -0.501 119.903 120.400 0.007 0.000 2.505 210 D HA 0.615 5.254 4.640 -0.001 0.000 0.249 210 D C 0.155 176.465 176.300 0.017 0.000 1.082 210 D CA -0.451 53.556 54.000 0.012 0.000 0.839 210 D CB 1.630 42.442 40.800 0.019 0.000 1.317 210 D HN 0.277 nan 8.370 nan 0.000 0.497 211 I N 2.588 123.169 120.570 0.017 0.000 2.488 211 I HA 0.472 4.641 4.170 -0.001 0.000 0.299 211 I C -0.823 175.322 176.117 0.046 0.000 0.984 211 I CA -0.517 60.799 61.300 0.028 0.000 1.250 211 I CB 0.711 38.724 38.000 0.022 0.000 1.389 211 I HN 0.299 nan 8.210 nan 0.000 0.488 212 I N 7.745 128.357 120.570 0.069 0.000 2.478 212 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 212 I C -0.694 175.493 176.117 0.116 0.000 1.042 212 I CA -0.439 60.917 61.300 0.093 0.000 1.067 212 I CB 1.893 39.955 38.000 0.104 0.000 1.233 212 I HN 0.387 nan 8.210 nan 0.000 0.431 213 I N 6.931 127.576 120.570 0.126 0.000 2.325 213 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 213 I C -0.592 175.628 176.117 0.172 0.000 1.019 213 I CA -0.446 60.937 61.300 0.138 0.000 1.302 213 I CB 0.991 39.084 38.000 0.155 0.000 1.401 213 I HN 0.331 nan 8.210 nan 0.000 0.485 214 L N 6.477 127.803 121.223 0.171 0.000 2.295 214 L HA 0.410 4.750 4.340 -0.001 0.000 0.281 214 L C -0.811 176.185 176.870 0.209 0.000 1.018 214 L CA -0.381 54.605 54.840 0.244 0.000 0.841 214 L CB 1.174 43.419 42.059 0.309 0.000 1.218 214 L HN 0.482 nan 8.230 nan 0.000 0.424 215 D N 3.543 124.099 120.400 0.259 0.000 2.481 215 D HA 0.534 5.173 4.640 -0.001 0.000 0.246 215 D C -1.253 175.256 176.300 0.348 0.000 1.109 215 D CA -0.065 54.058 54.000 0.205 0.000 0.845 215 D CB 1.048 41.983 40.800 0.224 0.000 1.160 215 D HN 0.310 nan 8.370 nan 0.000 0.534 216 Y N 0.629 121.032 120.300 0.172 0.000 2.689 216 Y HA 0.808 5.357 4.550 -0.001 0.000 0.333 216 Y C -0.580 175.177 175.900 -0.237 0.000 1.208 216 Y CA -1.361 56.607 58.100 -0.219 0.000 1.055 216 Y CB 1.007 39.367 38.460 -0.165 0.000 1.304 216 Y HN 0.393 nan 8.280 nan 0.000 0.455 217 G N -0.103 108.410 108.800 -0.479 0.000 2.690 217 G HA2 0.789 4.748 3.960 -0.001 0.000 0.291 217 G HA3 0.789 4.748 3.960 -0.001 0.000 0.291 217 G C -2.007 172.861 174.900 -0.053 0.000 1.403 217 G CA -0.564 44.451 45.100 -0.142 0.000 0.864 217 G HN 1.181 nan 8.290 nan 0.000 0.480 218 A N 0.413 123.274 122.820 0.069 0.000 2.386 218 A HA 0.951 5.270 4.320 -0.001 0.000 0.308 218 A C -0.281 177.386 177.584 0.138 0.000 1.128 218 A CA -0.827 51.273 52.037 0.106 0.000 0.789 218 A CB 1.532 20.630 19.000 0.164 0.000 1.325 218 A HN 0.635 nan 8.150 nan 0.000 0.437 219 R N 0.577 121.165 120.500 0.146 0.000 2.534 219 R HA 0.357 4.696 4.340 -0.001 0.000 0.301 219 R C -1.708 174.730 176.300 0.232 0.000 0.961 219 R CA -0.348 55.843 56.100 0.152 0.000 0.871 219 R CB 2.007 32.333 30.300 0.044 0.000 1.170 219 R HN 0.784 nan 8.270 nan 0.000 0.446 220 W N 5.127 126.482 121.300 0.091 0.000 2.587 220 W HA 0.199 4.858 4.660 -0.001 0.000 0.324 220 W C -0.593 175.992 176.519 0.110 0.000 1.008 220 W CA -0.632 56.756 57.345 0.072 0.000 1.265 220 W CB 0.949 30.462 29.460 0.090 0.000 1.328 220 W HN 0.522 nan 8.180 nan 0.000 0.432 221 K N 3.561 123.735 120.400 -0.376 0.000 3.077 221 K HA -0.215 4.104 4.320 -0.001 0.000 0.264 221 K C 0.821 177.484 176.600 0.105 0.000 1.008 221 K CA 1.558 57.754 56.287 -0.151 0.000 0.740 221 K CB -1.583 30.890 32.500 -0.045 0.000 1.273 221 K HN 1.138 nan 8.250 nan 0.000 0.477 222 G N -1.518 107.247 108.800 -0.058 0.000 2.253 222 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.251 222 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.251 222 G C -0.036 174.736 174.900 -0.213 0.000 0.998 222 G CA 0.537 45.531 45.100 -0.178 0.000 0.621 222 G HN 0.302 nan 8.290 nan 0.000 0.524 223 Y N 0.805 121.168 120.300 0.105 0.000 2.310 223 Y HA 0.601 5.150 4.550 -0.001 0.000 0.326 223 Y C 1.292 177.268 175.900 0.128 0.000 1.151 223 Y CA -0.782 57.395 58.100 0.128 0.000 1.195 223 Y CB 1.034 39.589 38.460 0.159 0.000 1.210 223 Y HN 0.279 nan 8.280 nan 0.000 0.483 224 C N 1.635 121.046 119.300 0.185 0.000 2.349 224 C HA 0.810 5.269 4.460 -0.001 0.000 0.361 224 C C 0.034 175.116 174.990 0.155 0.000 1.189 224 C CA -0.848 58.261 59.018 0.152 0.000 2.155 224 C CB 0.946 28.748 27.740 0.104 0.000 2.336 224 C HN 0.890 nan 8.230 nan 0.000 0.540 225 S N 0.311 116.091 115.700 0.134 0.000 2.546 225 S HA 0.700 5.169 4.470 -0.001 0.000 0.274 225 S C -1.947 172.716 174.600 0.106 0.000 1.121 225 S CA -0.382 57.871 58.200 0.089 0.000 0.887 225 S CB 1.884 65.125 63.200 0.068 0.000 1.094 225 S HN 0.793 nan 8.310 nan 0.000 0.474 226 D N 1.411 121.848 120.400 0.062 0.000 2.736 226 D HA 0.531 5.170 4.640 -0.001 0.000 0.243 226 D C -1.397 174.877 176.300 -0.044 0.000 1.304 226 D CA -0.262 53.800 54.000 0.104 0.000 0.934 226 D CB 1.334 42.215 40.800 0.136 0.000 1.382 226 D HN 0.732 nan 8.370 nan 0.000 0.571 227 I N 1.854 122.324 120.570 -0.167 0.000 2.785 227 I HA 0.582 4.752 4.170 -0.001 0.000 0.302 227 I C -1.027 174.911 176.117 -0.299 0.000 1.069 227 I CA -0.289 60.848 61.300 -0.271 0.000 1.045 227 I CB 2.295 40.069 38.000 -0.377 0.000 1.236 227 I HN 0.253 nan 8.210 nan 0.000 0.429 228 T N 5.368 119.780 114.554 -0.237 0.000 3.032 228 T HA 0.567 4.917 4.350 -0.001 0.000 0.312 228 T C -1.009 173.571 174.700 -0.201 0.000 1.078 228 T CA -0.755 61.247 62.100 -0.163 0.000 1.028 228 T CB 1.478 70.315 68.868 -0.051 0.000 1.091 228 T HN 0.379 nan 8.240 nan 0.000 0.457 229 R N 1.351 121.743 120.500 -0.179 0.000 2.725 229 R HA 0.745 5.084 4.340 -0.001 0.000 0.277 229 R C -1.034 175.265 176.300 -0.003 0.000 0.987 229 R CA -0.757 55.221 56.100 -0.204 0.000 0.901 229 R CB 2.162 32.100 30.300 -0.604 0.000 1.207 229 R HN 0.629 nan 8.270 nan 0.000 0.463 230 T N 3.430 118.036 114.554 0.087 0.000 2.812 230 T HA 0.598 4.947 4.350 -0.001 0.000 0.282 230 T C 0.323 175.141 174.700 0.197 0.000 0.990 230 T CA -0.620 61.575 62.100 0.159 0.000 0.960 230 T CB 0.908 69.878 68.868 0.169 0.000 0.948 230 T HN 0.545 nan 8.240 nan 0.000 0.438 231 I N -0.350 120.307 120.570 0.144 0.000 3.067 231 I HA 1.011 5.180 4.170 -0.001 0.000 0.312 231 I C -0.039 176.102 176.117 0.041 0.000 1.073 231 I CA -1.359 59.997 61.300 0.093 0.000 1.016 231 I CB 2.192 40.269 38.000 0.127 0.000 1.227 231 I HN 0.679 nan 8.210 nan 0.000 0.456 232 G N 2.601 111.398 108.800 -0.004 0.000 2.495 232 G HA2 0.607 4.567 3.960 -0.001 0.000 0.318 232 G HA3 0.607 4.567 3.960 -0.001 0.000 0.318 232 G C -1.797 173.099 174.900 -0.008 0.000 1.257 232 G CA -0.547 44.544 45.100 -0.014 0.000 0.962 232 G HN 0.510 nan 8.290 nan 0.000 0.483 233 L N 2.688 123.913 121.223 0.002 0.000 2.276 233 L HA 0.715 5.055 4.340 -0.001 0.000 0.286 233 L C 0.786 177.654 176.870 -0.003 0.000 1.024 233 L CA 0.900 55.742 54.840 0.004 0.000 0.826 233 L CB 0.381 42.451 42.059 0.018 0.000 1.211 233 L HN 1.550 nan 8.230 nan 0.000 0.422 234 G N 3.866 112.660 108.800 -0.010 0.000 2.693 234 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.226 234 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.226 234 G C -0.622 174.267 174.900 -0.017 0.000 1.354 234 G CA -0.603 44.490 45.100 -0.011 0.000 0.873 234 G HN 0.652 nan 8.290 nan 0.000 0.562 235 E N 0.148 120.338 120.200 -0.016 0.000 2.259 235 E HA 0.544 4.893 4.350 -0.001 0.000 0.281 235 E C 0.867 177.457 176.600 -0.017 0.000 1.037 235 E CA -0.240 56.148 56.400 -0.020 0.000 0.854 235 E CB 0.863 30.553 29.700 -0.017 0.000 1.051 235 E HN 0.520 nan 8.360 nan 0.000 0.409 236 L N 1.238 122.447 121.223 -0.023 0.000 2.431 236 L HA 0.283 4.622 4.340 -0.001 0.000 0.260 236 L C 0.898 177.759 176.870 -0.015 0.000 1.098 236 L CA -0.956 53.873 54.840 -0.019 0.000 0.800 236 L CB 0.544 42.588 42.059 -0.026 0.000 1.210 236 L HN 0.372 nan 8.230 nan 0.000 0.465 237 D N 1.448 121.842 120.400 -0.010 0.000 2.450 237 D HA -0.083 4.557 4.640 -0.001 0.000 0.247 237 D C 1.156 177.454 176.300 -0.004 0.000 1.162 237 D CA 0.019 54.017 54.000 -0.005 0.000 0.879 237 D CB 1.131 41.929 40.800 -0.003 0.000 1.163 237 D HN 0.689 nan 8.370 nan 0.000 0.472 238 E N 5.143 125.344 120.200 0.002 0.000 2.169 238 E HA -0.302 4.047 4.350 -0.001 0.000 0.202 238 E C 1.323 177.933 176.600 0.016 0.000 1.016 238 E CA 1.057 57.462 56.400 0.007 0.000 0.817 238 E CB -0.227 29.481 29.700 0.013 0.000 0.736 238 E HN 0.550 nan 8.360 nan 0.000 0.462 239 R N 0.574 121.087 120.500 0.022 0.000 2.080 239 R HA -0.064 4.276 4.340 -0.001 0.000 0.236 239 R C 2.829 179.129 176.300 0.000 0.000 1.137 239 R CA 1.821 57.943 56.100 0.036 0.000 0.943 239 R CB -0.531 29.794 30.300 0.042 0.000 0.846 239 R HN 0.228 nan 8.270 nan 0.000 0.431 240 L N 0.427 121.640 121.223 -0.018 0.000 2.083 240 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 240 L C 2.415 179.282 176.870 -0.005 0.000 1.083 240 L CA 0.920 55.739 54.840 -0.035 0.000 0.752 240 L CB -0.434 41.610 42.059 -0.025 0.000 0.899 240 L HN 0.063 nan 8.230 nan 0.000 0.433 241 V N -0.113 119.799 119.914 -0.003 0.000 2.469 241 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 241 V C 2.415 178.530 176.094 0.036 0.000 1.064 241 V CA 1.788 64.088 62.300 -0.001 0.000 1.066 241 V CB -0.507 31.304 31.823 -0.020 0.000 0.667 241 V HN 0.431 nan 8.190 nan 0.000 0.461 242 K N -0.595 119.818 120.400 0.022 0.000 2.137 242 K HA 0.128 4.448 4.320 -0.001 0.000 0.202 242 K C 2.039 178.618 176.600 -0.036 0.000 1.052 242 K CA 0.841 57.146 56.287 0.030 0.000 0.961 242 K CB -0.092 32.447 32.500 0.064 0.000 0.741 242 K HN 0.362 nan 8.250 nan 0.000 0.452 243 I N 0.412 120.896 120.570 -0.145 0.000 2.361 243 I HA -0.298 3.871 4.170 -0.001 0.000 0.251 243 I C 2.182 178.160 176.117 -0.232 0.000 1.133 243 I CA 1.188 62.262 61.300 -0.377 0.000 1.413 243 I CB -0.190 37.543 38.000 -0.445 0.000 1.073 243 I HN 0.181 nan 8.210 nan 0.000 0.424 244 Y N 1.883 122.069 120.300 -0.190 0.000 2.163 244 Y HA -0.300 4.250 4.550 -0.001 0.000 0.288 244 Y C 2.494 178.323 175.900 -0.117 0.000 1.136 244 Y CA 1.998 60.010 58.100 -0.147 0.000 1.147 244 Y CB -0.165 38.233 38.460 -0.103 0.000 0.987 244 Y HN 0.085 nan 8.280 nan 0.000 0.509 245 E N -0.293 119.995 120.200 0.147 0.000 2.160 245 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 245 E C 2.100 178.685 176.600 -0.026 0.000 0.991 245 E CA 1.488 57.944 56.400 0.093 0.000 0.810 245 E CB -0.426 29.324 29.700 0.084 0.000 0.742 245 E HN 0.358 nan 8.360 nan 0.000 0.466 246 V N -0.455 119.414 119.914 -0.075 0.000 2.295 246 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 246 V C 2.337 178.337 176.094 -0.156 0.000 1.049 246 V CA 1.625 63.874 62.300 -0.086 0.000 1.024 246 V CB -0.501 31.258 31.823 -0.106 0.000 0.648 246 V HN 0.185 nan 8.190 nan 0.000 0.447 247 V N 0.057 119.807 119.914 -0.273 0.000 2.343 247 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 247 V C 2.401 178.321 176.094 -0.290 0.000 1.051 247 V CA 2.399 64.493 62.300 -0.343 0.000 1.036 247 V CB -0.788 30.745 31.823 -0.484 0.000 0.654 247 V HN 0.563 nan 8.190 nan 0.000 0.451 248 K N 0.278 120.495 120.400 -0.305 0.000 2.009 248 K HA -0.258 4.061 4.320 -0.001 0.000 0.210 248 K C 1.886 178.432 176.600 -0.089 0.000 1.049 248 K CA 2.265 58.437 56.287 -0.192 0.000 0.929 248 K CB -0.303 32.145 32.500 -0.087 0.000 0.714 248 K HN 0.500 nan 8.250 nan 0.000 0.440 249 D N 0.428 120.795 120.400 -0.056 0.000 2.117 249 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 249 D C 1.853 178.145 176.300 -0.012 0.000 0.987 249 D CA 1.394 55.385 54.000 -0.014 0.000 0.829 249 D CB -0.483 40.318 40.800 0.001 0.000 0.961 249 D HN 0.378 nan 8.370 nan 0.000 0.460 250 A N 1.055 123.848 122.820 -0.044 0.000 1.873 250 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 250 A C 2.145 179.722 177.584 -0.011 0.000 1.193 250 A CA 1.868 53.884 52.037 -0.035 0.000 0.629 250 A CB -0.765 18.175 19.000 -0.100 0.000 0.826 250 A HN 0.146 nan 8.150 nan 0.000 0.447 251 Q N -0.680 119.091 119.800 -0.049 0.000 2.124 251 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 251 Q C 1.966 178.005 176.000 0.066 0.000 0.977 251 Q CA 2.140 57.936 55.803 -0.010 0.000 0.850 251 Q CB -0.149 28.541 28.738 -0.079 0.000 0.901 251 Q HN 0.700 nan 8.270 nan 0.000 0.429 252 E N -0.159 120.073 120.200 0.054 0.000 2.072 252 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 252 E C 1.986 178.685 176.600 0.164 0.000 0.982 252 E CA 1.607 58.081 56.400 0.124 0.000 0.803 252 E CB -0.178 29.565 29.700 0.071 0.000 0.755 252 E HN 0.214 nan 8.360 nan 0.000 0.453 253 S N 0.249 116.006 115.700 0.095 0.000 2.368 253 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 253 S C 2.050 176.698 174.600 0.079 0.000 1.030 253 S CA 1.068 59.312 58.200 0.074 0.000 0.999 253 S CB -0.503 62.728 63.200 0.051 0.000 0.844 253 S HN 0.490 nan 8.310 nan 0.000 0.459 254 A N 0.988 123.870 122.820 0.103 0.000 1.933 254 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 254 A C 1.887 179.551 177.584 0.133 0.000 1.175 254 A CA 1.319 53.422 52.037 0.111 0.000 0.628 254 A CB -0.790 18.291 19.000 0.135 0.000 0.814 254 A HN 0.490 nan 8.150 nan 0.000 0.444 255 F N 0.688 120.669 119.950 0.053 0.000 2.102 255 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 255 F C 2.035 177.865 175.800 0.049 0.000 1.105 255 F CA 1.918 59.951 58.000 0.056 0.000 1.239 255 F CB -0.085 38.928 39.000 0.023 0.000 0.991 255 F HN -0.005 nan 8.300 nan 0.000 0.474 256 K N 0.644 120.922 120.400 -0.203 0.000 2.147 256 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 256 K C 2.200 178.675 176.600 -0.208 0.000 1.049 256 K CA 1.072 57.204 56.287 -0.257 0.000 0.936 256 K CB -0.952 31.521 32.500 -0.045 0.000 0.722 256 K HN 0.385 nan 8.250 nan 0.000 0.446 257 A N 0.935 123.684 122.820 -0.118 0.000 2.066 257 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 257 A C 0.955 178.491 177.584 -0.080 0.000 1.157 257 A CA 0.198 52.193 52.037 -0.071 0.000 0.670 257 A CB -0.091 18.896 19.000 -0.022 0.000 0.804 257 A HN 0.013 nan 8.150 nan 0.000 0.453 258 V N 2.058 121.903 119.914 -0.116 0.000 2.475 258 V HA 0.167 4.287 4.120 -0.001 0.000 0.292 258 V C 0.560 176.613 176.094 -0.070 0.000 1.003 258 V CA 0.616 62.889 62.300 -0.045 0.000 1.120 258 V CB -0.587 31.241 31.823 0.008 0.000 0.937 258 V HN 0.576 nan 8.190 nan 0.000 0.476 259 R N 3.854 124.346 120.500 -0.014 0.000 2.692 259 R HA 0.314 4.654 4.340 -0.001 0.000 0.269 259 R C -0.758 175.549 176.300 0.011 0.000 1.030 259 R CA -0.807 55.283 56.100 -0.016 0.000 0.882 259 R CB 1.904 32.185 30.300 -0.032 0.000 1.250 259 R HN 0.764 nan 8.270 nan 0.000 0.465 260 E N 0.140 120.348 120.200 0.013 0.000 2.344 260 E HA 0.305 4.655 4.350 -0.001 0.000 0.270 260 E C 0.463 177.070 176.600 0.011 0.000 1.021 260 E CA 1.434 57.847 56.400 0.021 0.000 0.887 260 E CB 0.458 30.170 29.700 0.020 0.000 0.997 260 E HN 0.798 nan 8.360 nan 0.000 0.429 261 G N 3.840 112.648 108.800 0.013 0.000 2.238 261 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 261 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 261 G C 0.302 175.203 174.900 0.000 0.000 0.996 261 G CA 0.094 45.198 45.100 0.007 0.000 0.632 261 G HN 0.666 nan 8.290 nan 0.000 0.503 262 I N -0.903 119.665 120.570 -0.004 0.000 2.566 262 I HA 0.782 4.951 4.170 -0.001 0.000 0.303 262 I C 0.276 176.381 176.117 -0.020 0.000 0.983 262 I CA -1.155 60.138 61.300 -0.012 0.000 1.235 262 I CB 1.390 39.380 38.000 -0.016 0.000 1.386 262 I HN 0.018 nan 8.210 nan 0.000 0.494 263 K N 3.918 124.305 120.400 -0.023 0.000 2.298 263 K HA 0.378 4.697 4.320 -0.001 0.000 0.280 263 K C 1.046 177.614 176.600 -0.053 0.000 1.032 263 K CA 0.342 56.611 56.287 -0.030 0.000 0.958 263 K CB 1.539 34.027 32.500 -0.019 0.000 0.978 263 K HN 0.868 nan 8.250 nan 0.000 0.472 264 A N 5.209 127.983 122.820 -0.077 0.000 1.896 264 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 264 A C 1.750 179.281 177.584 -0.088 0.000 1.206 264 A CA 2.422 54.381 52.037 -0.129 0.000 0.647 264 A CB -0.749 18.172 19.000 -0.131 0.000 0.828 264 A HN 0.990 nan 8.150 nan 0.000 0.455 265 K N -1.119 119.253 120.400 -0.047 0.000 2.281 265 K HA -0.200 4.119 4.320 -0.001 0.000 0.203 265 K C 0.927 177.514 176.600 -0.021 0.000 1.046 265 K CA 1.730 58.001 56.287 -0.028 0.000 0.938 265 K CB -0.386 32.103 32.500 -0.018 0.000 0.737 265 K HN 0.400 nan 8.250 nan 0.000 0.458 266 D N 0.996 121.381 120.400 -0.026 0.000 2.234 266 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 266 D C 2.033 178.327 176.300 -0.009 0.000 0.962 266 D CA 0.896 54.887 54.000 -0.015 0.000 0.855 266 D CB 0.142 40.933 40.800 -0.015 0.000 0.951 266 D HN 0.118 nan 8.370 nan 0.000 0.500 267 V N 1.162 121.060 119.914 -0.026 0.000 2.358 267 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 267 V C 2.185 178.296 176.094 0.028 0.000 1.047 267 V CA 1.832 64.126 62.300 -0.010 0.000 1.035 267 V CB -0.513 31.280 31.823 -0.050 0.000 0.658 267 V HN 0.104 nan 8.190 nan 0.000 0.452 268 D N 0.016 120.428 120.400 0.020 0.000 2.092 268 D HA -0.239 4.400 4.640 -0.001 0.000 0.193 268 D C 2.351 178.699 176.300 0.080 0.000 0.994 268 D CA 1.756 55.794 54.000 0.065 0.000 0.828 268 D CB -0.200 40.618 40.800 0.030 0.000 0.963 268 D HN 0.290 nan 8.370 nan 0.000 0.450 269 S N -1.048 114.677 115.700 0.042 0.000 2.400 269 S HA -0.230 4.239 4.470 -0.001 0.000 0.232 269 S C 1.966 176.602 174.600 0.059 0.000 1.025 269 S CA 1.413 59.638 58.200 0.042 0.000 0.993 269 S CB -0.389 62.822 63.200 0.018 0.000 0.808 269 S HN 0.199 nan 8.310 nan 0.000 0.478 270 R N 1.359 121.891 120.500 0.055 0.000 2.073 270 R HA 0.094 4.434 4.340 -0.001 0.000 0.234 270 R C 2.195 178.541 176.300 0.077 0.000 1.134 270 R CA 1.972 58.104 56.100 0.054 0.000 0.952 270 R CB -1.121 29.204 30.300 0.041 0.000 0.850 270 R HN 0.381 nan 8.270 nan 0.000 0.433 271 A N 0.135 123.021 122.820 0.109 0.000 1.874 271 A HA -0.048 4.272 4.320 -0.001 0.000 0.214 271 A C 2.234 179.924 177.584 0.177 0.000 1.189 271 A CA 1.279 53.390 52.037 0.124 0.000 0.615 271 A CB -0.564 18.526 19.000 0.149 0.000 0.830 271 A HN 0.386 nan 8.150 nan 0.000 0.443 272 R N 0.610 121.268 120.500 0.263 0.000 2.117 272 R HA -0.233 4.106 4.340 -0.001 0.000 0.243 272 R C 2.148 178.558 176.300 0.184 0.000 1.143 272 R CA 2.078 58.364 56.100 0.310 0.000 0.968 272 R CB -0.302 30.098 30.300 0.166 0.000 0.863 272 R HN 0.837 nan 8.270 nan 0.000 0.444 273 E N -0.498 119.771 120.200 0.114 0.000 2.046 273 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 273 E C 1.814 178.460 176.600 0.075 0.000 0.982 273 E CA 1.388 57.835 56.400 0.078 0.000 0.800 273 E CB -0.382 29.349 29.700 0.052 0.000 0.756 273 E HN 0.173 nan 8.360 nan 0.000 0.449 274 V N 1.647 121.603 119.914 0.071 0.000 2.453 274 V HA -0.273 3.846 4.120 -0.001 0.000 0.252 274 V C 2.408 178.544 176.094 0.070 0.000 1.068 274 V CA 1.754 64.089 62.300 0.057 0.000 1.070 274 V CB -0.540 31.307 31.823 0.040 0.000 0.664 274 V HN 0.319 nan 8.190 nan 0.000 0.461 275 I N -0.739 119.885 120.570 0.091 0.000 2.333 275 I HA -0.132 4.037 4.170 -0.001 0.000 0.246 275 I C 2.553 178.759 176.117 0.149 0.000 1.106 275 I CA 1.100 62.474 61.300 0.124 0.000 1.411 275 I CB -0.224 37.846 38.000 0.117 0.000 1.082 275 I HN 0.225 nan 8.210 nan 0.000 0.420 276 S N 0.905 116.675 115.700 0.117 0.000 2.348 276 S HA -0.199 4.270 4.470 -0.001 0.000 0.221 276 S C 1.881 176.502 174.600 0.035 0.000 1.033 276 S CA 1.387 59.628 58.200 0.069 0.000 1.010 276 S CB -0.215 63.016 63.200 0.050 0.000 0.891 276 S HN 0.333 nan 8.310 nan 0.000 0.442 277 K N 1.267 121.691 120.400 0.040 0.000 2.286 277 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 277 K C 1.919 178.531 176.600 0.019 0.000 1.045 277 K CA 1.181 57.483 56.287 0.024 0.000 0.935 277 K CB -0.221 32.297 32.500 0.031 0.000 0.737 277 K HN 0.360 nan 8.250 nan 0.000 0.460 278 A N 0.024 122.874 122.820 0.051 0.000 2.178 278 A HA 0.215 4.535 4.320 -0.001 0.000 0.211 278 A C 1.535 179.052 177.584 -0.111 0.000 1.157 278 A CA 0.836 52.912 52.037 0.064 0.000 0.780 278 A CB -0.048 19.094 19.000 0.236 0.000 0.828 278 A HN 0.390 nan 8.150 nan 0.000 0.476 279 G N -2.389 106.336 108.800 -0.124 0.000 2.176 279 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.232 279 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.232 279 G C 0.362 175.054 174.900 -0.347 0.000 0.986 279 G CA 0.449 45.392 45.100 -0.262 0.000 0.643 279 G HN 0.530 nan 8.290 nan 0.000 0.522 280 Y N 1.097 121.426 120.300 0.047 0.000 2.493 280 Y HA 0.357 4.907 4.550 -0.001 0.000 0.275 280 Y C 2.533 178.461 175.900 0.046 0.000 1.183 280 Y CA 0.418 58.578 58.100 0.100 0.000 1.258 280 Y CB 0.243 38.792 38.460 0.148 0.000 1.108 280 Y HN 0.241 nan 8.280 nan 0.000 0.521 281 G N 1.385 110.235 108.800 0.083 0.000 2.547 281 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.221 281 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.221 281 G C 1.398 176.305 174.900 0.011 0.000 1.140 281 G CA 1.499 46.640 45.100 0.068 0.000 0.760 281 G HN 0.651 nan 8.290 nan 0.000 0.583 282 E N -0.851 119.239 120.200 -0.183 0.000 2.511 282 E HA 0.054 4.403 4.350 -0.001 0.000 0.196 282 E C 1.257 177.785 176.600 -0.120 0.000 1.066 282 E CA 0.256 56.526 56.400 -0.216 0.000 0.871 282 E CB -0.320 29.176 29.700 -0.341 0.000 0.863 282 E HN 0.714 nan 8.360 nan 0.000 0.520 283 Y N -0.273 120.137 120.300 0.183 0.000 2.458 283 Y HA 0.208 4.758 4.550 -0.001 0.000 0.256 283 Y C 0.246 176.327 175.900 0.302 0.000 1.159 283 Y CA -0.794 57.436 58.100 0.216 0.000 1.261 283 Y CB 0.593 39.178 38.460 0.209 0.000 1.119 283 Y HN 0.082 nan 8.280 nan 0.000 0.524 284 F N 3.388 123.446 119.950 0.181 0.000 2.359 284 F HA 0.278 4.805 4.527 -0.001 0.000 0.355 284 F C 0.695 176.494 175.800 -0.002 0.000 1.132 284 F CA -0.921 57.122 58.000 0.072 0.000 1.246 284 F CB 0.210 39.224 39.000 0.024 0.000 1.569 284 F HN 0.041 nan 8.300 nan 0.000 0.561 285 I N 1.880 122.569 120.570 0.198 0.000 3.826 285 I HA 0.206 4.375 4.170 -0.001 0.000 0.319 285 I C -0.668 175.425 176.117 -0.041 0.000 1.394 285 I CA -0.115 61.186 61.300 0.002 0.000 1.197 285 I CB -0.857 37.175 38.000 0.053 0.000 1.096 285 I HN 0.435 nan 8.210 nan 0.000 0.409 286 H N -1.632 117.430 119.070 -0.014 0.000 2.918 286 H HA 0.603 5.159 4.556 -0.001 0.000 0.303 286 H C -0.619 174.636 175.328 -0.122 0.000 1.380 286 H CA -1.517 54.519 56.048 -0.019 0.000 1.134 286 H CB 0.404 30.236 29.762 0.117 0.000 1.842 286 H HN -0.032 nan 8.280 nan 0.000 0.533 287 R N -0.466 120.183 120.500 0.248 0.000 2.784 287 R HA 0.150 4.490 4.340 -0.001 0.000 0.266 287 R C 0.436 176.976 176.300 0.401 0.000 1.044 287 R CA 0.743 56.953 56.100 0.183 0.000 1.151 287 R CB 0.168 30.576 30.300 0.180 0.000 1.037 287 R HN 0.759 nan 8.270 nan 0.000 0.478 288 T N -0.217 114.526 114.554 0.315 0.000 2.904 288 T HA 0.064 4.413 4.350 -0.001 0.000 0.267 288 T C 0.764 175.641 174.700 0.295 0.000 1.059 288 T CA 1.226 63.582 62.100 0.428 0.000 1.137 288 T CB 0.173 69.226 68.868 0.309 0.000 0.879 288 T HN 0.816 nan 8.240 nan 0.000 0.467 289 G N -0.030 108.899 108.800 0.216 0.000 2.495 289 G HA2 0.563 4.523 3.960 -0.001 0.000 0.294 289 G HA3 0.563 4.523 3.960 -0.001 0.000 0.294 289 G C -2.041 172.960 174.900 0.167 0.000 1.397 289 G CA -0.972 44.208 45.100 0.134 0.000 0.790 289 G HN 0.530 nan 8.290 nan 0.000 0.486 290 H N -2.431 116.727 119.070 0.146 0.000 3.012 290 H HA 0.735 5.290 4.556 -0.001 0.000 0.367 290 H C 0.241 175.592 175.328 0.039 0.000 1.211 290 H CA -0.532 55.545 56.048 0.048 0.000 1.139 290 H CB 1.126 30.993 29.762 0.175 0.000 1.838 290 H HN 0.943 nan 8.280 nan 0.000 0.550 291 G N 0.662 109.455 108.800 -0.013 0.000 2.569 291 G HA2 0.473 4.432 3.960 -0.001 0.000 0.249 291 G HA3 0.473 4.432 3.960 -0.001 0.000 0.249 291 G C -0.964 173.998 174.900 0.103 0.000 1.216 291 G CA -0.352 44.784 45.100 0.060 0.000 0.845 291 G HN 0.661 nan 8.290 nan 0.000 0.568 292 L N -0.304 120.965 121.223 0.077 0.000 2.341 292 L HA 1.027 5.366 4.340 -0.001 0.000 0.254 292 L C 0.618 177.535 176.870 0.078 0.000 1.040 292 L CA -0.551 54.335 54.840 0.078 0.000 0.837 292 L CB 1.085 43.188 42.059 0.073 0.000 1.425 292 L HN 1.051 nan 8.230 nan 0.000 0.414 293 G N -0.832 108.016 108.800 0.079 0.000 2.528 293 G HA2 0.100 4.059 3.960 -0.001 0.000 0.078 293 G HA3 0.100 4.059 3.960 -0.001 0.000 0.078 293 G C 0.194 175.052 174.900 -0.071 0.000 1.008 293 G CA -0.098 45.086 45.100 0.140 0.000 1.309 293 G HN 0.537 nan 8.290 nan 0.000 0.564 294 L N 1.302 122.378 121.223 -0.245 0.000 2.313 294 L HA 0.273 4.613 4.340 -0.001 0.000 0.214 294 L C 0.283 177.053 176.870 -0.167 0.000 1.119 294 L CA 0.873 55.496 54.840 -0.360 0.000 0.809 294 L CB -0.108 41.780 42.059 -0.286 0.000 0.933 294 L HN 0.236 nan 8.230 nan 0.000 0.449 295 D N -1.662 118.681 120.400 -0.096 0.000 2.350 295 D HA 0.179 4.818 4.640 -0.001 0.000 0.238 295 D C 0.707 176.977 176.300 -0.050 0.000 0.989 295 D CA -0.376 53.589 54.000 -0.059 0.000 0.921 295 D CB 3.112 43.889 40.800 -0.038 0.000 1.297 295 D HN -0.320 nan 8.370 nan 0.000 0.490 296 V N 0.421 120.275 119.914 -0.100 0.000 2.667 296 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 296 V C 0.163 176.022 176.094 -0.392 0.000 1.065 296 V CA 1.272 63.435 62.300 -0.228 0.000 1.083 296 V CB -0.534 31.065 31.823 -0.373 0.000 0.692 296 V HN 0.422 nan 8.190 nan 0.000 0.468 297 H N 0.134 119.177 119.070 -0.045 0.000 2.658 297 H HA 0.639 5.195 4.556 -0.001 0.000 0.337 297 H C -0.288 175.037 175.328 -0.005 0.000 1.009 297 H CA -0.558 55.449 56.048 -0.069 0.000 1.231 297 H CB 1.083 30.756 29.762 -0.148 0.000 1.508 297 H HN 0.496 nan 8.280 nan 0.000 0.517 298 E N 1.315 121.535 120.200 0.033 0.000 2.449 298 E HA 0.261 4.611 4.350 -0.001 0.000 0.278 298 E C -1.000 175.377 176.600 -0.372 0.000 1.059 298 E CA -1.260 55.088 56.400 -0.087 0.000 0.854 298 E CB 1.166 30.845 29.700 -0.036 0.000 1.465 298 E HN 0.250 nan 8.360 nan 0.000 0.462 299 E N 1.558 121.608 120.200 -0.250 0.000 2.398 299 E HA 0.209 4.558 4.350 -0.001 0.000 0.263 299 E C -1.990 174.526 176.600 -0.139 0.000 1.046 299 E CA -1.369 54.880 56.400 -0.252 0.000 0.908 299 E CB 0.421 30.084 29.700 -0.061 0.000 0.963 299 E HN 0.306 nan 8.360 nan 0.000 0.431 300 P HA 0.244 nan 4.420 nan 0.000 0.283 300 P C -1.053 176.063 177.300 -0.308 0.000 1.271 300 P CA -0.588 62.410 63.100 -0.169 0.000 0.841 300 P CB 0.604 32.249 31.700 -0.093 0.000 1.122 301 Y N 0.524 120.827 120.300 0.005 0.000 2.350 301 Y HA 0.224 4.774 4.550 -0.001 0.000 0.340 301 Y C 0.925 176.797 175.900 -0.046 0.000 1.006 301 Y CA -0.522 57.589 58.100 0.018 0.000 1.166 301 Y CB 0.739 39.212 38.460 0.020 0.000 1.168 301 Y HN 0.073 nan 8.280 nan 0.000 0.502 302 I N 4.700 125.300 120.570 0.049 0.000 2.224 302 I HA 0.333 4.502 4.170 -0.001 0.000 0.293 302 I C 0.612 176.762 176.117 0.054 0.000 1.155 302 I CA 0.083 61.359 61.300 -0.041 0.000 1.297 302 I CB -0.801 37.118 38.000 -0.135 0.000 1.487 302 I HN 0.727 nan 8.210 nan 0.000 0.564 303 G N 5.375 114.204 108.800 0.049 0.000 2.687 303 G HA2 0.518 4.477 3.960 -0.001 0.000 0.291 303 G HA3 0.518 4.477 3.960 -0.001 0.000 0.291 303 G C -2.484 172.414 174.900 -0.004 0.000 1.420 303 G CA -0.748 44.369 45.100 0.030 0.000 0.796 303 G HN 0.108 nan 8.290 nan 0.000 0.485 304 P HA -0.108 nan 4.420 nan 0.000 0.218 304 P C 0.814 178.099 177.300 -0.025 0.000 1.150 304 P CA 1.847 64.924 63.100 -0.037 0.000 0.841 304 P CB 0.205 31.869 31.700 -0.060 0.000 0.784 305 D N -2.238 118.149 120.400 -0.021 0.000 2.363 305 D HA 0.106 4.745 4.640 -0.001 0.000 0.214 305 D C 0.933 177.236 176.300 0.004 0.000 1.093 305 D CA -0.153 53.838 54.000 -0.015 0.000 0.837 305 D CB -0.906 39.876 40.800 -0.030 0.000 0.948 305 D HN -0.018 nan 8.370 nan 0.000 0.507 306 G N 0.828 109.636 108.800 0.015 0.000 2.372 306 G HA2 0.139 4.098 3.960 -0.001 0.000 0.286 306 G HA3 0.139 4.098 3.960 -0.001 0.000 0.286 306 G C 0.564 175.468 174.900 0.006 0.000 1.153 306 G CA -0.386 44.731 45.100 0.028 0.000 0.985 306 G HN -0.054 nan 8.290 nan 0.000 0.429 307 E N 1.890 122.099 120.200 0.016 0.000 2.472 307 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 307 E C 1.059 177.663 176.600 0.006 0.000 1.033 307 E CA -0.079 56.326 56.400 0.008 0.000 0.886 307 E CB 0.710 30.418 29.700 0.014 0.000 0.944 307 E HN 0.327 nan 8.360 nan 0.000 0.492 308 V N 2.563 122.481 119.914 0.006 0.000 2.599 308 V HA -0.062 4.057 4.120 -0.001 0.000 0.300 308 V C 0.549 176.636 176.094 -0.012 0.000 1.034 308 V CA 0.013 62.315 62.300 0.002 0.000 1.115 308 V CB 0.165 31.987 31.823 -0.001 0.000 0.934 308 V HN 0.018 nan 8.190 nan 0.000 0.485 309 I N 6.081 126.651 120.570 0.001 0.000 2.337 309 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 309 I C 0.379 176.500 176.117 0.007 0.000 1.046 309 I CA 0.317 61.617 61.300 -0.000 0.000 1.324 309 I CB 0.688 38.693 38.000 0.008 0.000 1.409 309 I HN 0.418 nan 8.210 nan 0.000 0.494 310 L N 7.703 128.926 121.223 -0.000 0.000 2.525 310 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 310 L C 0.453 177.352 176.870 0.049 0.000 1.218 310 L CA 0.453 55.311 54.840 0.030 0.000 0.878 310 L CB -0.196 41.882 42.059 0.031 0.000 1.127 310 L HN 0.606 nan 8.230 nan 0.000 0.492 311 K N 2.059 122.502 120.400 0.072 0.000 2.439 311 K HA 0.391 4.711 4.320 -0.001 0.000 0.260 311 K C -0.972 175.670 176.600 0.070 0.000 1.032 311 K CA -1.199 55.124 56.287 0.060 0.000 0.882 311 K CB 1.348 33.878 32.500 0.051 0.000 1.420 311 K HN 0.412 nan 8.250 nan 0.000 0.455 312 N N 0.528 119.258 118.700 0.050 0.000 2.497 312 N HA 0.117 4.857 4.740 -0.001 0.000 0.268 312 N C 0.802 176.338 175.510 0.044 0.000 1.171 312 N CA 1.266 54.341 53.050 0.041 0.000 0.948 312 N CB 1.097 39.601 38.487 0.028 0.000 1.069 312 N HN 0.923 nan 8.380 nan 0.000 0.460 313 G N 1.385 110.207 108.800 0.036 0.000 2.218 313 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 313 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 313 G C 0.166 175.095 174.900 0.047 0.000 0.994 313 G CA -0.418 44.703 45.100 0.035 0.000 0.637 313 G HN 0.482 nan 8.290 nan 0.000 0.505 314 M N 2.327 121.972 119.600 0.075 0.000 2.217 314 M HA 0.475 4.954 4.480 -0.001 0.000 0.354 314 M C 0.548 176.874 176.300 0.043 0.000 1.225 314 M CA 0.636 56.009 55.300 0.121 0.000 1.137 314 M CB 1.079 33.818 32.600 0.231 0.000 1.576 314 M HN 0.379 nan 8.290 nan 0.000 0.461 315 T N 1.090 115.664 114.554 0.033 0.000 2.824 315 T HA 0.817 5.166 4.350 -0.001 0.000 0.282 315 T C -0.793 173.876 174.700 -0.051 0.000 0.993 315 T CA -0.753 61.266 62.100 -0.135 0.000 0.967 315 T CB 0.954 69.793 68.868 -0.049 0.000 0.960 315 T HN 0.575 nan 8.240 nan 0.000 0.441 316 F N -1.326 118.604 119.950 -0.033 0.000 2.779 316 F HA 0.795 5.322 4.527 -0.001 0.000 0.316 316 F C -0.451 175.282 175.800 -0.113 0.000 1.164 316 F CA -1.285 56.662 58.000 -0.088 0.000 0.924 316 F CB 0.729 39.682 39.000 -0.077 0.000 1.348 316 F HN 0.699 nan 8.300 nan 0.000 0.467 317 T N -0.348 114.241 114.554 0.059 0.000 2.902 317 T HA 0.785 5.135 4.350 -0.001 0.000 0.283 317 T C -0.631 174.157 174.700 0.146 0.000 1.009 317 T CA -0.560 61.520 62.100 -0.033 0.000 1.051 317 T CB 1.418 70.110 68.868 -0.293 0.000 0.999 317 T HN 0.698 nan 8.240 nan 0.000 0.474 318 I N 2.847 123.489 120.570 0.119 0.000 2.437 318 I HA 0.302 4.471 4.170 -0.001 0.000 0.279 318 I C 0.071 176.236 176.117 0.080 0.000 1.028 318 I CA -0.533 60.861 61.300 0.157 0.000 1.142 318 I CB 1.069 39.190 38.000 0.201 0.000 1.266 318 I HN 0.897 nan 8.210 nan 0.000 0.461 319 E N 7.117 127.385 120.200 0.113 0.000 3.626 319 E HA 0.329 4.678 4.350 -0.001 0.000 0.245 319 E C -2.921 173.798 176.600 0.199 0.000 1.236 319 E CA -1.629 54.831 56.400 0.099 0.000 1.072 319 E CB 0.948 30.694 29.700 0.077 0.000 1.309 319 E HN 0.209 nan 8.360 nan 0.000 0.400 320 P HA 0.300 nan 4.420 nan 0.000 0.275 320 P C 0.061 177.148 177.300 -0.356 0.000 1.228 320 P CA 0.204 63.179 63.100 -0.209 0.000 0.786 320 P CB 1.716 33.202 31.700 -0.357 0.000 0.927 321 G N 1.767 110.200 108.800 -0.611 0.000 2.718 321 G HA2 0.601 4.560 3.960 -0.001 0.000 0.295 321 G HA3 0.601 4.560 3.960 -0.001 0.000 0.295 321 G C -1.546 172.948 174.900 -0.676 0.000 1.421 321 G CA -0.677 44.108 45.100 -0.526 0.000 0.902 321 G HN 0.403 nan 8.290 nan 0.000 0.501 322 I N 0.908 121.017 120.570 -0.768 0.000 2.378 322 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 322 I C -1.215 174.509 176.117 -0.654 0.000 0.992 322 I CA -0.799 60.219 61.300 -0.471 0.000 1.154 322 I CB 1.735 39.512 38.000 -0.371 0.000 1.315 322 I HN 0.395 nan 8.210 nan 0.000 0.448 323 Y N 5.452 125.766 120.300 0.023 0.000 2.376 323 Y HA 0.441 4.990 4.550 -0.001 0.000 0.326 323 Y C -0.297 175.519 175.900 -0.140 0.000 0.970 323 Y CA -0.994 57.096 58.100 -0.016 0.000 1.248 323 Y CB 1.440 39.939 38.460 0.065 0.000 1.117 323 Y HN 0.134 nan 8.280 nan 0.000 0.476 324 V N 5.581 125.388 119.914 -0.178 0.000 2.328 324 V HA 0.371 4.491 4.120 -0.001 0.000 0.278 324 V C -2.227 173.766 176.094 -0.168 0.000 1.021 324 V CA -2.475 59.575 62.300 -0.415 0.000 0.838 324 V CB 1.173 32.713 31.823 -0.471 0.000 0.999 324 V HN 0.517 nan 8.190 nan 0.000 0.447 325 P HA 0.112 nan 4.420 nan 0.000 0.267 325 P C 1.224 178.506 177.300 -0.030 0.000 1.201 325 P CA 1.365 64.452 63.100 -0.022 0.000 0.775 325 P CB 0.533 32.243 31.700 0.017 0.000 0.854 326 G N 0.457 109.251 108.800 -0.010 0.000 2.249 326 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.269 326 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.269 326 G C 0.568 175.457 174.900 -0.018 0.000 0.979 326 G CA 0.892 45.986 45.100 -0.009 0.000 0.644 326 G HN 0.553 nan 8.290 nan 0.000 0.546 327 L N -0.734 120.468 121.223 -0.035 0.000 2.488 327 L HA 0.740 5.079 4.340 -0.001 0.000 0.186 327 L C 1.471 178.320 176.870 -0.035 0.000 1.124 327 L CA 2.626 57.443 54.840 -0.039 0.000 0.838 327 L CB 0.138 42.159 42.059 -0.062 0.000 1.107 327 L HN 1.161 nan 8.230 nan 0.000 0.494 328 G N -1.993 106.781 108.800 -0.043 0.000 2.399 328 G HA2 0.454 4.414 3.960 -0.001 0.000 0.256 328 G HA3 0.454 4.414 3.960 -0.001 0.000 0.256 328 G C -1.089 173.793 174.900 -0.031 0.000 1.236 328 G CA -0.160 44.923 45.100 -0.028 0.000 0.914 328 G HN 0.685 nan 8.290 nan 0.000 0.482 329 G N -2.031 106.743 108.800 -0.042 0.000 2.601 329 G HA2 0.709 4.668 3.960 -0.001 0.000 0.291 329 G HA3 0.709 4.668 3.960 -0.001 0.000 0.291 329 G C -1.994 172.807 174.900 -0.165 0.000 1.456 329 G CA 0.180 45.206 45.100 -0.123 0.000 0.804 329 G HN 1.526 nan 8.290 nan 0.000 0.499 330 V N 0.335 120.039 119.914 -0.350 0.000 2.891 330 V HA 0.803 4.922 4.120 -0.001 0.000 0.304 330 V C -0.406 175.467 176.094 -0.368 0.000 1.171 330 V CA -0.847 61.294 62.300 -0.266 0.000 0.943 330 V CB 2.135 33.813 31.823 -0.241 0.000 1.037 330 V HN 0.994 nan 8.190 nan 0.000 0.427 331 R N 3.899 124.267 120.500 -0.220 0.000 2.566 331 R HA 0.708 5.047 4.340 -0.001 0.000 0.271 331 R C -2.205 174.001 176.300 -0.157 0.000 1.071 331 R CA -0.617 55.383 56.100 -0.168 0.000 0.915 331 R CB 2.040 32.358 30.300 0.030 0.000 1.228 331 R HN 0.747 nan 8.270 nan 0.000 0.449 332 I N 3.303 123.761 120.570 -0.186 0.000 2.411 332 I HA 0.302 4.472 4.170 -0.001 0.000 0.284 332 I C -0.556 175.485 176.117 -0.127 0.000 1.012 332 I CA -0.545 60.645 61.300 -0.183 0.000 1.119 332 I CB 1.953 39.803 38.000 -0.251 0.000 1.261 332 I HN 0.574 nan 8.210 nan 0.000 0.448 333 E N 6.354 126.481 120.200 -0.122 0.000 2.210 333 E HA 0.408 4.758 4.350 -0.001 0.000 0.266 333 E C -1.585 174.937 176.600 -0.131 0.000 0.883 333 E CA -0.584 55.758 56.400 -0.096 0.000 0.761 333 E CB 2.003 31.665 29.700 -0.064 0.000 1.156 333 E HN 0.458 nan 8.360 nan 0.000 0.412 334 D N 2.625 122.957 120.400 -0.113 0.000 2.490 334 D HA 0.319 4.958 4.640 -0.001 0.000 0.232 334 D C -1.231 174.998 176.300 -0.117 0.000 1.053 334 D CA -0.510 53.406 54.000 -0.140 0.000 0.914 334 D CB 1.791 42.481 40.800 -0.184 0.000 1.431 334 D HN 0.404 nan 8.370 nan 0.000 0.483 335 D N 0.863 121.184 120.400 -0.131 0.000 2.193 335 D HA 0.459 5.099 4.640 -0.001 0.000 0.244 335 D C -0.184 176.011 176.300 -0.175 0.000 1.064 335 D CA -0.252 53.666 54.000 -0.137 0.000 0.845 335 D CB 1.730 42.469 40.800 -0.102 0.000 1.148 335 D HN 0.132 nan 8.370 nan 0.000 0.464 336 I N 1.126 121.524 120.570 -0.286 0.000 2.646 336 I HA 0.371 4.541 4.170 -0.001 0.000 0.299 336 I C -0.300 175.511 176.117 -0.510 0.000 1.036 336 I CA -1.105 59.982 61.300 -0.355 0.000 1.074 336 I CB 2.187 39.961 38.000 -0.377 0.000 1.258 336 I HN 0.036 nan 8.210 nan 0.000 0.430 337 V N 6.065 125.798 119.914 -0.301 0.000 2.680 337 V HA 0.591 4.710 4.120 -0.001 0.000 0.309 337 V C -0.959 175.047 176.094 -0.148 0.000 1.052 337 V CA -0.690 61.472 62.300 -0.231 0.000 0.908 337 V CB 2.345 34.101 31.823 -0.112 0.000 1.001 337 V HN 0.409 nan 8.190 nan 0.000 0.431 338 V N 5.487 125.354 119.914 -0.079 0.000 2.368 338 V HA 0.432 4.551 4.120 -0.001 0.000 0.266 338 V C -0.393 175.702 176.094 0.002 0.000 1.045 338 V CA -0.135 62.168 62.300 0.005 0.000 0.899 338 V CB 1.009 32.882 31.823 0.084 0.000 1.006 338 V HN 0.957 nan 8.190 nan 0.000 0.470 339 D N 3.856 124.256 120.400 -0.000 0.000 2.696 339 D HA 0.365 5.005 4.640 -0.001 0.000 0.251 339 D C 0.067 176.369 176.300 0.004 0.000 1.188 339 D CA -0.271 53.730 54.000 0.001 0.000 0.876 339 D CB 1.028 41.825 40.800 -0.004 0.000 1.334 339 D HN 0.581 nan 8.370 nan 0.000 0.540 340 E N 2.738 122.941 120.200 0.005 0.000 2.320 340 E HA -0.210 4.139 4.350 -0.001 0.000 0.234 340 E C 0.875 177.477 176.600 0.002 0.000 1.183 340 E CA 0.882 57.284 56.400 0.004 0.000 0.713 340 E CB -1.747 27.954 29.700 0.003 0.000 1.226 340 E HN 1.060 nan 8.360 nan 0.000 0.382 341 G N 0.146 108.950 108.800 0.006 0.000 2.186 341 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.266 341 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.266 341 G C 0.261 175.157 174.900 -0.007 0.000 0.982 341 G CA 1.503 46.606 45.100 0.004 0.000 0.670 341 G HN 0.488 nan 8.290 nan 0.000 0.533 342 K N -0.287 120.105 120.400 -0.013 0.000 2.443 342 K HA 0.623 4.942 4.320 -0.001 0.000 0.251 342 K C 0.603 177.178 176.600 -0.041 0.000 0.972 342 K CA -0.300 55.963 56.287 -0.041 0.000 0.833 342 K CB 1.236 33.712 32.500 -0.041 0.000 1.317 342 K HN 0.375 nan 8.250 nan 0.000 0.441 343 G N 1.737 110.468 108.800 -0.114 0.000 2.432 343 G HA2 0.296 4.256 3.960 -0.001 0.000 0.257 343 G HA3 0.296 4.256 3.960 -0.001 0.000 0.257 343 G C -0.980 173.989 174.900 0.114 0.000 1.238 343 G CA -0.304 44.754 45.100 -0.069 0.000 0.838 343 G HN 0.590 nan 8.290 nan 0.000 0.547 344 R N 1.935 122.543 120.500 0.178 0.000 2.502 344 R HA 0.262 4.601 4.340 -0.001 0.000 0.298 344 R C -0.047 176.307 176.300 0.091 0.000 1.018 344 R CA -0.781 55.428 56.100 0.181 0.000 0.899 344 R CB 1.047 31.383 30.300 0.061 0.000 1.181 344 R HN 0.565 nan 8.270 nan 0.000 0.444 345 R N 4.363 124.873 120.500 0.017 0.000 2.484 345 R HA 0.044 4.383 4.340 -0.001 0.000 0.293 345 R C 0.735 176.969 176.300 -0.111 0.000 1.023 345 R CA 0.179 56.190 56.100 -0.149 0.000 1.037 345 R CB 0.664 30.766 30.300 -0.330 0.000 0.951 345 R HN 0.656 nan 8.270 nan 0.000 0.418 346 L N 1.570 122.725 121.223 -0.113 0.000 2.298 346 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 346 L C 0.899 177.709 176.870 -0.100 0.000 1.084 346 L CA 0.675 55.459 54.840 -0.094 0.000 0.816 346 L CB 0.028 42.036 42.059 -0.084 0.000 0.967 346 L HN 0.660 nan 8.230 nan 0.000 0.460 347 T N -2.059 112.424 114.554 -0.118 0.000 2.771 347 T HA 0.270 4.619 4.350 -0.001 0.000 0.291 347 T C 0.341 174.963 174.700 -0.130 0.000 0.954 347 T CA -0.633 61.397 62.100 -0.117 0.000 1.045 347 T CB 1.730 70.519 68.868 -0.132 0.000 0.917 347 T HN 0.079 nan 8.240 nan 0.000 0.484 348 K N 1.145 121.485 120.400 -0.100 0.000 2.374 348 K HA 0.425 4.745 4.320 -0.001 0.000 0.202 348 K C 1.001 177.566 176.600 -0.058 0.000 1.040 348 K CA -0.407 55.825 56.287 -0.092 0.000 1.085 348 K CB 0.664 33.119 32.500 -0.075 0.000 0.873 348 K HN 0.806 nan 8.250 nan 0.000 0.539 349 A N 2.159 124.952 122.820 -0.045 0.000 2.587 349 A HA -0.083 4.236 4.320 -0.001 0.000 0.233 349 A C 0.201 177.795 177.584 0.016 0.000 1.049 349 A CA 0.061 52.115 52.037 0.030 0.000 0.754 349 A CB 0.001 18.964 19.000 -0.063 0.000 0.977 349 A HN 0.316 nan 8.150 nan 0.000 0.509 350 E N 0.649 120.935 120.200 0.143 0.000 2.529 350 E HA 0.009 4.358 4.350 -0.001 0.000 0.259 350 E C 0.827 177.470 176.600 0.071 0.000 0.966 350 E CA 0.885 57.355 56.400 0.117 0.000 0.937 350 E CB 0.268 30.075 29.700 0.179 0.000 0.923 350 E HN 0.541 nan 8.360 nan 0.000 0.468 351 R N 2.417 122.937 120.500 0.034 0.000 2.308 351 R HA 0.097 4.436 4.340 -0.001 0.000 0.202 351 R C -0.086 176.301 176.300 0.145 0.000 0.898 351 R CA -0.235 55.888 56.100 0.038 0.000 1.046 351 R CB 0.387 30.672 30.300 -0.025 0.000 1.026 351 R HN 0.516 nan 8.270 nan 0.000 0.512 352 E N 1.135 121.401 120.200 0.110 0.000 2.422 352 E HA -0.051 4.298 4.350 -0.001 0.000 0.260 352 E C -0.375 176.241 176.600 0.026 0.000 1.108 352 E CA -0.243 56.214 56.400 0.095 0.000 0.943 352 E CB 0.522 30.241 29.700 0.030 0.000 0.961 352 E HN -0.081 nan 8.360 nan 0.000 0.443 353 L N 2.661 123.737 121.223 -0.246 0.000 2.418 353 L HA 0.197 4.536 4.340 -0.001 0.000 0.274 353 L C -0.431 176.278 176.870 -0.269 0.000 1.135 353 L CA 0.491 54.945 54.840 -0.645 0.000 0.870 353 L CB -0.077 41.301 42.059 -1.135 0.000 1.154 353 L HN 0.334 nan 8.230 nan 0.000 0.462 354 I N 6.245 126.724 120.570 -0.151 0.000 2.377 354 I HA 0.365 4.534 4.170 -0.001 0.000 0.293 354 I C -0.440 175.632 176.117 -0.074 0.000 0.987 354 I CA -0.618 60.640 61.300 -0.070 0.000 1.185 354 I CB 1.498 39.502 38.000 0.007 0.000 1.341 354 I HN 0.417 nan 8.210 nan 0.000 0.455 355 I N 6.853 127.381 120.570 -0.071 0.000 2.441 355 I HA 0.498 4.668 4.170 -0.001 0.000 0.295 355 I C 0.007 176.099 176.117 -0.042 0.000 0.994 355 I CA -0.470 60.796 61.300 -0.056 0.000 1.144 355 I CB 1.656 39.620 38.000 -0.060 0.000 1.314 355 I HN 0.444 nan 8.210 nan 0.000 0.445 356 L N 0.000 121.205 121.223 -0.029 0.000 2.949 356 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 356 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 356 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502