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 3b9z_1_A DATA FIRST_RESID 31 DATA SEQUENCE EINEARLVAQ YNYSINILAM LLVGFGFLMV FVRRYGFSAT TGTYLVVATG DATA SEQUENCE LPLYILLRAN GIFGHALTPH SVDAVIYAEF AVATGLIAMG AVLGRLRVFQ DATA SEQUENCE YALLALFIVP VYLLNEWLVL DNASGLTEGF QDSAGSIAIH AFGAYFGLGV DATA SEQUENCE SIALTTAAQR AQPIESDATS DRFSMLGSMV LWLFWPSFAT AIVPFEQMPQ DATA SEQUENCE TIVNTLLALC GATLATYFLS ALFHKGKASI VDMANAALAG GVAIGSVCNI DATA SEQUENCE VGPVGAFVIG LLGGAISVVG FVFIQPMLES KAKTIDTCGV HNLHGLPGLL DATA SEQUENCE GGFSAILIVP GIAVAQLTGI GITLALALIG GVIAGALIKL TGTTKQAYED DATA SEQUENCE SHEFIHLAGP EDEHKAERLV LEAKTEIQGL KNRIDAAV 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.598 176.600 -0.003 0.000 1.382 31 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 31 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 32 I N 1.073 121.638 120.570 -0.008 0.000 2.460 32 I HA 0.665 4.849 4.170 0.023 0.000 0.298 32 I C -0.013 176.088 176.117 -0.027 0.000 0.989 32 I CA -0.904 60.389 61.300 -0.012 0.000 1.173 32 I CB 1.821 39.816 38.000 -0.009 0.000 1.338 32 I HN 0.340 nan 8.210 nan 0.000 0.456 33 N N 4.805 123.482 118.700 -0.039 0.000 2.399 33 N HA 0.065 4.819 4.740 0.023 0.000 0.259 33 N C 0.574 176.036 175.510 -0.080 0.000 1.160 33 N CA 0.268 53.277 53.050 -0.069 0.000 0.946 33 N CB 0.742 39.171 38.487 -0.097 0.000 1.156 33 N HN 0.769 nan 8.380 nan 0.000 0.489 34 E N 2.473 122.631 120.200 -0.072 0.000 2.072 34 E HA -0.146 4.218 4.350 0.023 0.000 0.191 34 E C 1.517 178.067 176.600 -0.085 0.000 0.985 34 E CA 1.158 57.519 56.400 -0.065 0.000 0.801 34 E CB 0.044 29.714 29.700 -0.050 0.000 0.750 34 E HN 0.728 nan 8.360 nan 0.000 0.452 35 A N 1.806 124.558 122.820 -0.114 0.000 1.908 35 A HA -0.206 4.128 4.320 0.023 0.000 0.218 35 A C 2.098 179.558 177.584 -0.206 0.000 1.181 35 A CA 1.337 53.289 52.037 -0.143 0.000 0.627 35 A CB -0.411 18.488 19.000 -0.169 0.000 0.818 35 A HN 0.085 nan 8.150 nan 0.000 0.445 36 R N -1.286 119.043 120.500 -0.285 0.000 2.115 36 R HA -0.046 4.308 4.340 0.023 0.000 0.230 36 R C 2.060 178.298 176.300 -0.102 0.000 1.111 36 R CA 1.199 57.134 56.100 -0.275 0.000 0.976 36 R CB -0.472 29.654 30.300 -0.289 0.000 0.870 36 R HN 0.488 nan 8.270 nan 0.000 0.445 37 L N 0.733 121.911 121.223 -0.075 0.000 2.056 37 L HA -0.109 4.245 4.340 0.023 0.000 0.207 37 L C 2.020 178.879 176.870 -0.017 0.000 1.078 37 L CA 1.514 56.339 54.840 -0.026 0.000 0.749 37 L CB -0.277 41.767 42.059 -0.024 0.000 0.901 37 L HN -0.125 nan 8.230 nan 0.000 0.433 38 V N 0.196 120.087 119.914 -0.038 0.000 2.343 38 V HA -0.297 3.837 4.120 0.023 0.000 0.247 38 V C 2.827 178.884 176.094 -0.061 0.000 1.051 38 V CA 1.588 63.882 62.300 -0.010 0.000 1.036 38 V CB -1.452 30.360 31.823 -0.018 0.000 0.654 38 V HN 0.608 nan 8.190 nan 0.000 0.451 39 A N -0.762 121.972 122.820 -0.144 0.000 1.883 39 A HA -0.325 4.009 4.320 0.023 0.000 0.217 39 A C 2.195 179.334 177.584 -0.743 0.000 1.186 39 A CA 2.217 54.024 52.037 -0.383 0.000 0.624 39 A CB -0.551 18.358 19.000 -0.151 0.000 0.822 39 A HN 0.621 nan 8.150 nan 0.000 0.444 40 Q N -2.166 117.458 119.800 -0.294 0.000 2.050 40 Q HA -0.212 4.142 4.340 0.023 0.000 0.202 40 Q C 2.068 178.038 176.000 -0.050 0.000 0.980 40 Q CA 1.854 57.610 55.803 -0.077 0.000 0.840 40 Q CB -0.377 28.405 28.738 0.074 0.000 0.898 40 Q HN 0.835 nan 8.270 nan 0.000 0.424 41 Y N 1.880 122.108 120.300 -0.120 0.000 2.128 41 Y HA -0.240 4.328 4.550 0.029 0.000 0.284 41 Y C 1.816 177.667 175.900 -0.082 0.000 1.154 41 Y CA 1.544 59.597 58.100 -0.078 0.000 1.149 41 Y CB -0.281 38.140 38.460 -0.065 0.000 0.976 41 Y HN 0.117 nan 8.280 nan 0.000 0.505 42 N N -0.578 117.975 118.700 -0.245 0.000 2.166 42 N HA -0.226 4.528 4.740 0.023 0.000 0.186 42 N C 1.836 177.248 175.510 -0.164 0.000 1.019 42 N CA 1.771 54.661 53.050 -0.267 0.000 0.856 42 N CB -0.666 37.747 38.487 -0.124 0.000 0.993 42 N HN 0.552 nan 8.380 nan 0.000 0.426 43 Y N 1.457 121.713 120.300 -0.073 0.000 2.165 43 Y HA -0.230 4.331 4.550 0.018 0.000 0.286 43 Y C 2.999 178.803 175.900 -0.159 0.000 1.155 43 Y CA 1.086 59.148 58.100 -0.063 0.000 1.164 43 Y CB -0.329 38.116 38.460 -0.025 0.000 0.978 43 Y HN 0.165 nan 8.280 nan 0.000 0.513 44 S N 0.313 115.966 115.700 -0.079 0.000 2.382 44 S HA -0.161 4.322 4.470 0.023 0.000 0.228 44 S C 1.780 176.229 174.600 -0.253 0.000 1.027 44 S CA 1.297 59.387 58.200 -0.184 0.000 0.991 44 S CB -0.585 62.509 63.200 -0.178 0.000 0.823 44 S HN 0.319 nan 8.310 nan 0.000 0.469 45 I N 3.239 123.581 120.570 -0.380 0.000 2.286 45 I HA -0.092 4.092 4.170 0.023 0.000 0.245 45 I C 2.324 178.219 176.117 -0.370 0.000 1.104 45 I CA 0.954 62.033 61.300 -0.368 0.000 1.397 45 I CB -1.970 35.764 38.000 -0.443 0.000 1.072 45 I HN 0.466 nan 8.210 nan 0.000 0.417 46 N N 1.059 119.549 118.700 -0.349 0.000 2.069 46 N HA -0.177 4.577 4.740 0.023 0.000 0.191 46 N C 1.992 177.236 175.510 -0.443 0.000 1.031 46 N CA 1.164 53.871 53.050 -0.573 0.000 0.852 46 N CB -0.084 38.380 38.487 -0.039 0.000 1.018 46 N HN 0.274 nan 8.380 nan 0.000 0.423 47 I N 0.608 121.089 120.570 -0.149 0.000 2.315 47 I HA -0.212 3.971 4.170 0.023 0.000 0.248 47 I C 2.222 178.309 176.117 -0.051 0.000 1.117 47 I CA 0.563 61.862 61.300 -0.002 0.000 1.404 47 I CB -0.098 37.913 38.000 0.018 0.000 1.071 47 I HN 0.155 nan 8.210 nan 0.000 0.419 48 L N 1.154 122.299 121.223 -0.130 0.000 2.083 48 L HA -0.147 4.207 4.340 0.023 0.000 0.209 48 L C 2.547 179.364 176.870 -0.088 0.000 1.083 48 L CA 2.006 56.791 54.840 -0.091 0.000 0.752 48 L CB -0.758 41.240 42.059 -0.101 0.000 0.899 48 L HN 0.195 nan 8.230 nan 0.000 0.433 49 A N -0.845 121.845 122.820 -0.215 0.000 1.902 49 A HA -0.241 4.093 4.320 0.023 0.000 0.217 49 A C 2.265 179.835 177.584 -0.025 0.000 1.181 49 A CA 2.098 54.022 52.037 -0.189 0.000 0.623 49 A CB -0.521 18.169 19.000 -0.516 0.000 0.818 49 A HN 0.517 nan 8.150 nan 0.000 0.443 50 M N -0.591 118.997 119.600 -0.020 0.000 2.117 50 M HA -0.112 4.382 4.480 0.023 0.000 0.262 50 M C 2.094 178.492 176.300 0.163 0.000 1.065 50 M CA 1.351 56.690 55.300 0.064 0.000 1.114 50 M CB -0.528 32.076 32.600 0.007 0.000 1.361 50 M HN 0.375 nan 8.290 nan 0.000 0.408 51 L N -0.294 121.043 121.223 0.190 0.000 2.005 51 L HA -0.199 4.155 4.340 0.023 0.000 0.207 51 L C 2.299 179.288 176.870 0.197 0.000 1.072 51 L CA 1.253 56.248 54.840 0.259 0.000 0.744 51 L CB -0.638 41.485 42.059 0.108 0.000 0.895 51 L HN 0.317 nan 8.230 nan 0.000 0.433 52 L N -1.308 119.976 121.223 0.102 0.000 2.056 52 L HA -0.089 4.264 4.340 0.023 0.000 0.202 52 L C 2.392 179.326 176.870 0.107 0.000 1.086 52 L CA 0.592 55.457 54.840 0.042 0.000 0.758 52 L CB -0.494 41.562 42.059 -0.006 0.000 0.912 52 L HN -0.064 nan 8.230 nan 0.000 0.446 53 V N 0.076 120.066 119.914 0.126 0.000 2.379 53 V HA -0.126 4.008 4.120 0.023 0.000 0.245 53 V C 2.474 178.718 176.094 0.251 0.000 1.044 53 V CA 1.824 64.244 62.300 0.200 0.000 1.036 53 V CB -1.218 30.651 31.823 0.077 0.000 0.664 53 V HN 0.584 nan 8.190 nan 0.000 0.453 54 G N -0.514 108.391 108.800 0.176 0.000 2.524 54 G HA2 -0.226 3.748 3.960 0.023 0.000 0.215 54 G HA3 -0.226 3.748 3.960 0.023 0.000 0.215 54 G C 1.523 176.475 174.900 0.086 0.000 1.239 54 G CA 0.933 46.098 45.100 0.108 0.000 0.798 54 G HN 0.421 nan 8.290 nan 0.000 0.557 55 F N 1.612 121.636 119.950 0.122 0.000 2.102 55 F HA 0.033 4.576 4.527 0.027 0.000 0.298 55 F C 3.005 178.856 175.800 0.085 0.000 1.105 55 F CA 1.026 59.087 58.000 0.103 0.000 1.239 55 F CB -0.470 38.556 39.000 0.043 0.000 0.991 55 F HN 0.221 nan 8.300 nan 0.000 0.474 56 G N -0.353 108.592 108.800 0.242 0.000 2.491 56 G HA2 -0.293 3.681 3.960 0.023 0.000 0.218 56 G HA3 -0.293 3.681 3.960 0.023 0.000 0.218 56 G C 1.442 176.316 174.900 -0.043 0.000 1.180 56 G CA 1.022 46.149 45.100 0.045 0.000 0.774 56 G HN 0.286 nan 8.290 nan 0.000 0.562 57 F N -0.217 119.772 119.950 0.065 0.000 2.416 57 F HA 0.228 4.828 4.527 0.122 0.000 0.296 57 F C 2.299 178.192 175.800 0.155 0.000 1.099 57 F CA 0.145 58.198 58.000 0.089 0.000 1.427 57 F CB -0.221 38.839 39.000 0.100 0.000 1.079 57 F HN 0.088 nan 8.300 nan 0.000 0.536 58 L N 0.005 121.398 121.223 0.284 0.000 2.042 58 L HA -0.212 4.142 4.340 0.023 0.000 0.210 58 L C 2.024 179.078 176.870 0.306 0.000 1.076 58 L CA 1.918 56.904 54.840 0.242 0.000 0.749 58 L CB -0.554 41.614 42.059 0.182 0.000 0.893 58 L HN 0.123 nan 8.230 nan 0.000 0.432 59 M N -2.010 117.755 119.600 0.274 0.000 2.619 59 M HA -0.055 4.439 4.480 0.023 0.000 0.251 59 M C 1.665 178.088 176.300 0.204 0.000 1.106 59 M CA 0.331 55.816 55.300 0.308 0.000 1.086 59 M CB 0.002 32.726 32.600 0.208 0.000 1.465 59 M HN 0.074 nan 8.290 nan 0.000 0.506 60 V N 0.964 120.937 119.914 0.097 0.000 3.241 60 V HA -0.218 3.916 4.120 0.023 0.000 0.269 60 V C 1.946 178.112 176.094 0.119 0.000 1.151 60 V CA 1.146 63.440 62.300 -0.011 0.000 1.158 60 V CB -1.351 30.341 31.823 -0.218 0.000 0.764 60 V HN 0.536 nan 8.190 nan 0.000 0.508 61 F N 0.548 120.558 119.950 0.100 0.000 2.250 61 F HA -0.031 4.507 4.527 0.018 0.000 0.301 61 F C 0.898 176.742 175.800 0.074 0.000 1.077 61 F CA 0.358 58.415 58.000 0.096 0.000 1.348 61 F CB -1.010 38.036 39.000 0.077 0.000 1.040 61 F HN -0.041 nan 8.300 nan 0.000 0.509 62 V N 3.462 122.875 119.914 -0.836 0.000 2.450 62 V HA -0.009 4.125 4.120 0.023 0.000 0.281 62 V C 1.751 177.710 176.094 -0.226 0.000 1.019 62 V CA 0.283 62.170 62.300 -0.690 0.000 1.062 62 V CB 0.391 31.923 31.823 -0.485 0.000 0.979 62 V HN 0.473 nan 8.190 nan 0.000 0.477 63 R N 4.402 124.798 120.500 -0.173 0.000 2.112 63 R HA -0.117 4.237 4.340 0.023 0.000 0.242 63 R C 1.344 177.619 176.300 -0.042 0.000 1.137 63 R CA 1.818 57.881 56.100 -0.062 0.000 0.944 63 R CB 0.069 30.343 30.300 -0.043 0.000 0.857 63 R HN 0.636 nan 8.270 nan 0.000 0.435 64 R N -1.321 119.166 120.500 -0.022 0.000 2.767 64 R HA 0.066 4.420 4.340 0.023 0.000 0.377 64 R C -0.503 175.820 176.300 0.037 0.000 1.151 64 R CA -0.125 55.952 56.100 -0.039 0.000 1.046 64 R CB 0.796 31.081 30.300 -0.025 0.000 1.404 64 R HN 0.250 nan 8.270 nan 0.000 0.580 65 Y N -1.306 118.917 120.300 -0.129 0.000 2.738 65 Y HA 0.270 4.834 4.550 0.023 0.000 0.249 65 Y C 1.584 177.426 175.900 -0.096 0.000 1.157 65 Y CA -0.558 57.501 58.100 -0.069 0.000 1.189 65 Y CB 0.804 39.270 38.460 0.010 0.000 1.262 65 Y HN 0.153 nan 8.280 nan 0.000 0.554 66 G N 0.129 108.828 108.800 -0.169 0.000 2.432 66 G HA2 -0.238 3.736 3.960 0.023 0.000 0.219 66 G HA3 -0.238 3.736 3.960 0.023 0.000 0.219 66 G C 1.601 176.395 174.900 -0.176 0.000 1.135 66 G CA 0.879 45.858 45.100 -0.202 0.000 0.767 66 G HN 0.482 nan 8.290 nan 0.000 0.550 67 F N 1.162 120.797 119.950 -0.524 0.000 2.113 67 F HA -0.084 4.456 4.527 0.021 0.000 0.297 67 F C 3.119 178.557 175.800 -0.603 0.000 1.103 67 F CA 0.789 58.319 58.000 -0.783 0.000 1.248 67 F CB -0.028 38.145 39.000 -1.378 0.000 0.999 67 F HN 0.099 nan 8.300 nan 0.000 0.475 68 S N 0.254 115.785 115.700 -0.282 0.000 2.383 68 S HA -0.112 4.372 4.470 0.023 0.000 0.227 68 S C 2.202 176.598 174.600 -0.340 0.000 1.026 68 S CA 0.836 58.890 58.200 -0.244 0.000 0.981 68 S CB -0.436 62.193 63.200 -0.951 0.000 0.818 68 S HN 0.361 nan 8.310 nan 0.000 0.472 69 A N 1.946 124.522 122.820 -0.407 0.000 1.858 69 A HA -0.145 4.189 4.320 0.023 0.000 0.216 69 A C 2.480 179.905 177.584 -0.265 0.000 1.190 69 A CA 2.240 54.130 52.037 -0.245 0.000 0.617 69 A CB -1.507 17.410 19.000 -0.138 0.000 0.827 69 A HN 0.627 nan 8.150 nan 0.000 0.443 70 T N -3.372 110.995 114.554 -0.311 0.000 2.812 70 T HA -0.106 4.258 4.350 0.023 0.000 0.264 70 T C 1.822 176.420 174.700 -0.170 0.000 1.042 70 T CA 1.969 63.870 62.100 -0.332 0.000 1.140 70 T CB -0.980 67.623 68.868 -0.442 0.000 0.870 70 T HN 0.316 nan 8.240 nan 0.000 0.445 71 T N 1.524 116.058 114.554 -0.032 0.000 2.777 71 T HA 0.087 4.451 4.350 0.023 0.000 0.266 71 T C 2.319 177.102 174.700 0.139 0.000 1.040 71 T CA 1.266 63.471 62.100 0.174 0.000 1.141 71 T CB -1.078 68.008 68.868 0.363 0.000 0.868 71 T HN 0.604 nan 8.240 nan 0.000 0.444 72 G N 1.154 109.958 108.800 0.007 0.000 2.440 72 G HA2 -0.228 3.746 3.960 0.023 0.000 0.218 72 G HA3 -0.228 3.746 3.960 0.023 0.000 0.218 72 G C 1.716 176.550 174.900 -0.111 0.000 1.154 72 G CA 1.477 46.508 45.100 -0.114 0.000 0.767 72 G HN 0.442 nan 8.290 nan 0.000 0.552 73 T N 0.220 114.689 114.554 -0.141 0.000 2.684 73 T HA -0.156 4.208 4.350 0.023 0.000 0.267 73 T C 2.098 176.807 174.700 0.014 0.000 1.036 73 T CA 1.284 63.328 62.100 -0.094 0.000 1.148 73 T CB -0.349 68.444 68.868 -0.126 0.000 0.863 73 T HN 0.244 nan 8.240 nan 0.000 0.436 74 Y N 1.442 121.734 120.300 -0.013 0.000 2.128 74 Y HA -0.057 4.512 4.550 0.032 0.000 0.284 74 Y C 2.253 178.163 175.900 0.016 0.000 1.154 74 Y CA 0.408 58.514 58.100 0.009 0.000 1.149 74 Y CB -0.816 37.655 38.460 0.018 0.000 0.976 74 Y HN 0.181 nan 8.280 nan 0.000 0.505 75 L N -1.637 119.707 121.223 0.202 0.000 2.046 75 L HA -0.209 4.145 4.340 0.023 0.000 0.208 75 L C 2.303 179.231 176.870 0.097 0.000 1.077 75 L CA 0.897 55.819 54.840 0.137 0.000 0.747 75 L CB -0.813 41.342 42.059 0.159 0.000 0.896 75 L HN 0.034 nan 8.230 nan 0.000 0.432 76 V N -0.672 119.288 119.914 0.077 0.000 2.295 76 V HA -0.239 3.895 4.120 0.023 0.000 0.246 76 V C 2.427 178.531 176.094 0.017 0.000 1.049 76 V CA 1.476 63.795 62.300 0.032 0.000 1.024 76 V CB -0.231 31.583 31.823 -0.014 0.000 0.648 76 V HN 0.187 nan 8.190 nan 0.000 0.447 77 V N 0.360 120.297 119.914 0.038 0.000 2.295 77 V HA -0.235 3.899 4.120 0.023 0.000 0.246 77 V C 2.669 178.793 176.094 0.051 0.000 1.049 77 V CA 2.110 64.435 62.300 0.041 0.000 1.024 77 V CB -1.111 30.761 31.823 0.082 0.000 0.648 77 V HN 0.557 nan 8.190 nan 0.000 0.447 78 A N -0.690 122.174 122.820 0.073 0.000 2.066 78 A HA -0.141 4.193 4.320 0.023 0.000 0.218 78 A C 2.328 179.931 177.584 0.032 0.000 1.157 78 A CA 2.127 54.192 52.037 0.047 0.000 0.670 78 A CB -0.607 18.413 19.000 0.033 0.000 0.804 78 A HN 0.529 nan 8.150 nan 0.000 0.453 79 T N -0.803 113.770 114.554 0.033 0.000 2.852 79 T HA 0.088 4.452 4.350 0.023 0.000 0.256 79 T C 2.042 176.757 174.700 0.025 0.000 1.038 79 T CA 1.050 63.163 62.100 0.022 0.000 1.141 79 T CB -0.512 68.364 68.868 0.014 0.000 0.869 79 T HN 0.494 nan 8.240 nan 0.000 0.439 80 G N 1.482 110.295 108.800 0.022 0.000 2.402 80 G HA2 -0.086 3.888 3.960 0.023 0.000 0.216 80 G HA3 -0.086 3.888 3.960 0.023 0.000 0.216 80 G C 1.518 176.450 174.900 0.053 0.000 1.162 80 G CA 0.408 45.524 45.100 0.027 0.000 0.777 80 G HN 0.384 nan 8.290 nan 0.000 0.539 81 L N 0.935 122.177 121.223 0.033 0.000 1.970 81 L HA -0.072 4.282 4.340 0.023 0.000 0.212 81 L C 0.179 177.097 176.870 0.080 0.000 1.071 81 L CA 1.503 56.370 54.840 0.045 0.000 0.751 81 L CB -1.229 40.845 42.059 0.024 0.000 0.889 81 L HN 0.196 nan 8.230 nan 0.000 0.432 82 P HA -0.169 nan 4.420 nan 0.000 0.217 82 P C 1.681 179.012 177.300 0.051 0.000 1.150 82 P CA 0.986 64.114 63.100 0.047 0.000 0.832 82 P CB 0.049 31.765 31.700 0.026 0.000 0.787 83 L N -1.337 119.923 121.223 0.062 0.000 1.994 83 L HA -0.167 4.187 4.340 0.023 0.000 0.208 83 L C 2.397 179.317 176.870 0.083 0.000 1.071 83 L CA 1.839 56.714 54.840 0.059 0.000 0.745 83 L CB -1.608 40.489 42.059 0.063 0.000 0.892 83 L HN -0.106 nan 8.230 nan 0.000 0.431 84 Y N -0.225 120.088 120.300 0.022 0.000 2.181 84 Y HA -0.248 4.317 4.550 0.026 0.000 0.288 84 Y C 2.394 178.310 175.900 0.025 0.000 1.146 84 Y CA 2.094 60.220 58.100 0.043 0.000 1.164 84 Y CB -0.166 38.334 38.460 0.066 0.000 0.982 84 Y HN 0.220 nan 8.280 nan 0.000 0.515 85 I N -0.659 120.025 120.570 0.189 0.000 2.208 85 I HA -0.315 3.869 4.170 0.023 0.000 0.245 85 I C 2.307 178.409 176.117 -0.025 0.000 1.097 85 I CA 1.281 62.637 61.300 0.094 0.000 1.363 85 I CB -0.467 37.587 38.000 0.090 0.000 1.051 85 I HN 0.310 nan 8.210 nan 0.000 0.413 86 L N 0.732 121.935 121.223 -0.033 0.000 2.012 86 L HA -0.203 4.151 4.340 0.023 0.000 0.210 86 L C 2.302 179.096 176.870 -0.126 0.000 1.073 86 L CA 1.870 56.668 54.840 -0.071 0.000 0.748 86 L CB -0.468 41.561 42.059 -0.050 0.000 0.891 86 L HN 0.122 nan 8.230 nan 0.000 0.431 87 L N -0.953 120.171 121.223 -0.165 0.000 2.017 87 L HA -0.173 4.180 4.340 0.023 0.000 0.208 87 L C 2.778 179.469 176.870 -0.299 0.000 1.073 87 L CA 0.953 55.645 54.840 -0.246 0.000 0.745 87 L CB -0.652 41.244 42.059 -0.272 0.000 0.894 87 L HN 0.208 nan 8.230 nan 0.000 0.432 88 R N 0.178 120.477 120.500 -0.336 0.000 2.092 88 R HA -0.032 4.322 4.340 0.023 0.000 0.231 88 R C 2.293 178.480 176.300 -0.189 0.000 1.119 88 R CA 1.304 57.235 56.100 -0.282 0.000 0.970 88 R CB -1.011 29.141 30.300 -0.247 0.000 0.864 88 R HN 0.350 nan 8.270 nan 0.000 0.440 89 A N 1.250 123.981 122.820 -0.149 0.000 1.978 89 A HA -0.169 4.165 4.320 0.023 0.000 0.220 89 A C 1.490 178.986 177.584 -0.147 0.000 1.170 89 A CA 1.691 53.653 52.037 -0.126 0.000 0.636 89 A CB -0.504 18.433 19.000 -0.105 0.000 0.810 89 A HN 0.389 nan 8.150 nan 0.000 0.448 90 N N -1.021 117.576 118.700 -0.171 0.000 2.322 90 N HA 0.331 5.085 4.740 0.023 0.000 0.194 90 N C 0.809 176.188 175.510 -0.218 0.000 1.126 90 N CA 0.683 53.625 53.050 -0.179 0.000 0.845 90 N CB 0.292 38.673 38.487 -0.176 0.000 0.976 90 N HN 0.554 nan 8.380 nan 0.000 0.475 91 G N 1.040 109.697 108.800 -0.238 0.000 2.273 91 G HA2 -0.291 3.683 3.960 0.023 0.000 0.280 91 G HA3 -0.291 3.683 3.960 0.023 0.000 0.280 91 G C -0.108 174.594 174.900 -0.330 0.000 1.047 91 G CA -0.074 44.867 45.100 -0.264 0.000 0.869 91 G HN 0.317 nan 8.290 nan 0.000 0.502 92 I N 0.039 120.373 120.570 -0.394 0.000 2.371 92 I HA 0.402 4.586 4.170 0.023 0.000 0.290 92 I C 0.781 176.535 176.117 -0.606 0.000 1.028 92 I CA -0.779 60.166 61.300 -0.591 0.000 1.345 92 I CB 0.357 37.985 38.000 -0.620 0.000 1.407 92 I HN 0.123 nan 8.210 nan 0.000 0.501 93 F N 4.265 123.734 119.950 -0.802 0.000 2.891 93 F HA -0.103 4.437 4.527 0.022 0.000 0.272 93 F C 0.823 176.055 175.800 -0.946 0.000 1.004 93 F CA 0.906 58.127 58.000 -1.299 0.000 0.938 93 F CB -2.101 36.500 39.000 -0.665 0.000 0.939 93 F HN 0.829 nan 8.300 nan 0.000 0.833 94 G N -1.268 107.181 108.800 -0.585 0.000 2.339 94 G HA2 0.195 4.169 3.960 0.023 0.000 0.381 94 G HA3 0.195 4.169 3.960 0.023 0.000 0.381 94 G C -0.974 173.910 174.900 -0.028 0.000 1.400 94 G CA -0.699 44.373 45.100 -0.047 0.000 1.002 94 G HN 0.659 nan 8.290 nan 0.000 0.633 95 H N 0.745 119.808 119.070 -0.013 0.000 3.001 95 H HA 0.456 5.026 4.556 0.023 0.000 0.334 95 H C 0.972 176.254 175.328 -0.078 0.000 1.034 95 H CA 0.822 56.851 56.048 -0.033 0.000 1.420 95 H CB 1.006 30.762 29.762 -0.010 0.000 1.405 95 H HN 1.062 nan 8.280 nan 0.000 0.593 96 A N 6.041 128.545 122.820 -0.525 0.000 2.511 96 A HA 0.284 4.618 4.320 0.023 0.000 0.242 96 A C -0.098 177.396 177.584 -0.150 0.000 1.069 96 A CA -0.206 51.634 52.037 -0.327 0.000 0.763 96 A CB 0.040 18.841 19.000 -0.332 0.000 1.001 96 A HN 0.711 nan 8.150 nan 0.000 0.498 97 L N 2.549 123.732 121.223 -0.067 0.000 2.333 97 L HA 0.332 4.686 4.340 0.023 0.000 0.280 97 L C 0.109 176.978 176.870 -0.001 0.000 1.004 97 L CA -0.622 54.231 54.840 0.022 0.000 0.820 97 L CB 2.008 44.105 42.059 0.063 0.000 1.247 97 L HN 0.743 nan 8.230 nan 0.000 0.416 98 T N 2.695 117.262 114.554 0.021 0.000 2.853 98 T HA 0.067 4.431 4.350 0.023 0.000 0.298 98 T C -1.701 173.004 174.700 0.009 0.000 0.978 98 T CA -1.005 61.095 62.100 0.000 0.000 1.152 98 T CB 0.960 69.842 68.868 0.022 0.000 0.914 98 T HN 0.399 nan 8.240 nan 0.000 0.539 99 P HA -0.140 nan 4.420 nan 0.000 0.215 99 P C 0.406 177.723 177.300 0.027 0.000 1.157 99 P CA 1.201 64.268 63.100 -0.056 0.000 0.874 99 P CB -0.099 31.489 31.700 -0.187 0.000 0.790 100 H N -0.450 118.635 119.070 0.024 0.000 3.268 100 H HA 0.277 4.847 4.556 0.023 0.000 0.213 100 H C 0.162 175.509 175.328 0.032 0.000 1.858 100 H CA -0.646 55.416 56.048 0.023 0.000 1.386 100 H CB -0.683 29.085 29.762 0.010 0.000 1.734 100 H HN 0.143 nan 8.280 nan 0.000 0.612 101 S N -0.950 114.844 115.700 0.158 0.000 2.541 101 S HA 0.160 4.644 4.470 0.023 0.000 0.271 101 S C 0.681 175.353 174.600 0.120 0.000 1.133 101 S CA -0.925 57.348 58.200 0.122 0.000 0.876 101 S CB 1.533 64.803 63.200 0.117 0.000 1.105 101 S HN 0.083 nan 8.310 nan 0.000 0.470 102 V N 1.389 121.368 119.914 0.109 0.000 2.407 102 V HA -0.134 4.000 4.120 0.023 0.000 0.248 102 V C 2.118 178.267 176.094 0.092 0.000 1.055 102 V CA 2.170 64.535 62.300 0.109 0.000 1.049 102 V CB -0.934 30.962 31.823 0.122 0.000 0.662 102 V HN 0.910 nan 8.190 nan 0.000 0.455 103 D N 0.687 121.165 120.400 0.131 0.000 2.116 103 D HA -0.185 4.469 4.640 0.023 0.000 0.193 103 D C 2.254 178.720 176.300 0.276 0.000 0.998 103 D CA 1.805 55.932 54.000 0.211 0.000 0.836 103 D CB -0.379 40.586 40.800 0.276 0.000 0.951 103 D HN 0.435 nan 8.370 nan 0.000 0.449 104 A N 0.296 123.246 122.820 0.215 0.000 1.908 104 A HA -0.171 4.163 4.320 0.023 0.000 0.218 104 A C 2.540 180.223 177.584 0.165 0.000 1.181 104 A CA 1.542 53.709 52.037 0.216 0.000 0.627 104 A CB -0.730 18.358 19.000 0.148 0.000 0.818 104 A HN 0.174 nan 8.150 nan 0.000 0.445 105 V N -0.018 119.943 119.914 0.078 0.000 2.307 105 V HA -0.249 3.885 4.120 0.023 0.000 0.245 105 V C 2.419 178.417 176.094 -0.160 0.000 1.045 105 V CA 1.973 64.267 62.300 -0.010 0.000 1.024 105 V CB -0.686 31.137 31.823 0.000 0.000 0.651 105 V HN 0.570 nan 8.190 nan 0.000 0.449 106 I N -1.099 119.327 120.570 -0.239 0.000 2.163 106 I HA -0.299 3.885 4.170 0.023 0.000 0.243 106 I C 2.443 178.002 176.117 -0.931 0.000 1.085 106 I CA 2.002 62.937 61.300 -0.608 0.000 1.347 106 I CB -0.410 37.249 38.000 -0.567 0.000 1.044 106 I HN 0.268 nan 8.210 nan 0.000 0.408 107 Y N 0.481 120.557 120.300 -0.373 0.000 2.242 107 Y HA -0.189 4.376 4.550 0.026 0.000 0.291 107 Y C 2.584 178.093 175.900 -0.652 0.000 1.137 107 Y CA 1.205 59.147 58.100 -0.263 0.000 1.181 107 Y CB -0.788 37.775 38.460 0.171 0.000 0.989 107 Y HN 0.122 nan 8.280 nan 0.000 0.527 108 A N 0.158 122.744 122.820 -0.389 0.000 1.933 108 A HA -0.218 4.116 4.320 0.023 0.000 0.218 108 A C 2.065 179.384 177.584 -0.442 0.000 1.175 108 A CA 1.822 53.552 52.037 -0.511 0.000 0.628 108 A CB -0.605 18.386 19.000 -0.015 0.000 0.814 108 A HN 0.517 nan 8.150 nan 0.000 0.444 109 E N -0.822 119.130 120.200 -0.414 0.000 2.085 109 E HA -0.179 4.185 4.350 0.023 0.000 0.194 109 E C 1.700 178.136 176.600 -0.274 0.000 0.994 109 E CA 1.341 57.535 56.400 -0.344 0.000 0.801 109 E CB -0.339 29.123 29.700 -0.397 0.000 0.743 109 E HN 0.805 nan 8.360 nan 0.000 0.453 110 F N 0.827 120.580 119.950 -0.329 0.000 2.134 110 F HA -0.208 4.332 4.527 0.021 0.000 0.299 110 F C 2.601 178.038 175.800 -0.605 0.000 1.097 110 F CA 0.298 58.093 58.000 -0.341 0.000 1.264 110 F CB -0.230 38.623 39.000 -0.244 0.000 1.001 110 F HN 0.072 nan 8.300 nan 0.000 0.479 111 A N 0.250 122.680 122.820 -0.650 0.000 1.883 111 A HA -0.160 4.174 4.320 0.023 0.000 0.217 111 A C 2.285 179.581 177.584 -0.480 0.000 1.186 111 A CA 1.925 53.421 52.037 -0.902 0.000 0.624 111 A CB -1.221 17.450 19.000 -0.548 0.000 0.822 111 A HN 0.175 nan 8.150 nan 0.000 0.444 112 V N -0.086 119.642 119.914 -0.310 0.000 2.343 112 V HA -0.271 3.863 4.120 0.023 0.000 0.247 112 V C 3.064 179.005 176.094 -0.255 0.000 1.051 112 V CA 1.932 64.106 62.300 -0.210 0.000 1.036 112 V CB -1.315 30.425 31.823 -0.139 0.000 0.654 112 V HN 0.639 nan 8.190 nan 0.000 0.451 113 A N 0.851 123.543 122.820 -0.214 0.000 1.917 113 A HA -0.302 4.032 4.320 0.023 0.000 0.219 113 A C 2.538 179.889 177.584 -0.389 0.000 1.182 113 A CA 2.934 54.814 52.037 -0.262 0.000 0.633 113 A CB -1.153 17.904 19.000 0.095 0.000 0.819 113 A HN 0.669 nan 8.150 nan 0.000 0.448 114 T N -2.695 111.679 114.554 -0.301 0.000 2.788 114 T HA 0.014 4.378 4.350 0.023 0.000 0.268 114 T C 1.890 176.465 174.700 -0.209 0.000 1.044 114 T CA 1.747 63.731 62.100 -0.193 0.000 1.139 114 T CB -0.946 67.905 68.868 -0.028 0.000 0.867 114 T HN 0.458 nan 8.240 nan 0.000 0.454 115 G N 1.454 110.112 108.800 -0.236 0.000 2.422 115 G HA2 -0.014 3.960 3.960 0.023 0.000 0.218 115 G HA3 -0.014 3.960 3.960 0.023 0.000 0.218 115 G C 1.554 176.331 174.900 -0.206 0.000 1.146 115 G CA 0.733 45.725 45.100 -0.181 0.000 0.769 115 G HN 0.539 nan 8.290 nan 0.000 0.547 116 L N -0.072 120.919 121.223 -0.388 0.000 2.156 116 L HA 0.110 4.464 4.340 0.023 0.000 0.208 116 L C 2.759 179.333 176.870 -0.495 0.000 1.095 116 L CA 0.297 54.820 54.840 -0.528 0.000 0.770 116 L CB -0.249 41.236 42.059 -0.957 0.000 0.914 116 L HN 0.185 nan 8.230 nan 0.000 0.439 117 I N 0.018 120.269 120.570 -0.532 0.000 2.202 117 I HA -0.272 3.912 4.170 0.023 0.000 0.242 117 I C 2.811 178.882 176.117 -0.078 0.000 1.091 117 I CA 1.233 62.349 61.300 -0.307 0.000 1.368 117 I CB -0.440 37.311 38.000 -0.415 0.000 1.058 117 I HN 0.182 nan 8.210 nan 0.000 0.410 118 A N 0.467 123.256 122.820 -0.051 0.000 1.933 118 A HA -0.274 4.059 4.320 0.023 0.000 0.218 118 A C 2.412 180.065 177.584 0.114 0.000 1.175 118 A CA 1.908 53.993 52.037 0.080 0.000 0.628 118 A CB -0.712 18.379 19.000 0.152 0.000 0.814 118 A HN 0.483 nan 8.150 nan 0.000 0.444 119 M N -0.104 119.541 119.600 0.075 0.000 2.149 119 M HA -0.129 4.365 4.480 0.023 0.000 0.261 119 M C 2.001 178.392 176.300 0.153 0.000 1.064 119 M CA 1.980 57.358 55.300 0.129 0.000 1.102 119 M CB -0.454 32.160 32.600 0.024 0.000 1.369 119 M HN 0.387 nan 8.290 nan 0.000 0.408 120 G N -0.517 108.365 108.800 0.137 0.000 2.450 120 G HA2 -0.175 3.799 3.960 0.023 0.000 0.220 120 G HA3 -0.175 3.799 3.960 0.023 0.000 0.220 120 G C 1.461 176.489 174.900 0.213 0.000 1.130 120 G CA 0.928 46.155 45.100 0.212 0.000 0.760 120 G HN 0.651 nan 8.290 nan 0.000 0.557 121 A N 0.258 123.180 122.820 0.170 0.000 1.929 121 A HA 0.160 4.494 4.320 0.023 0.000 0.216 121 A C 2.377 180.053 177.584 0.153 0.000 1.176 121 A CA 2.111 54.234 52.037 0.144 0.000 0.628 121 A CB -0.345 18.716 19.000 0.101 0.000 0.816 121 A HN 0.939 nan 8.150 nan 0.000 0.444 122 V N -2.937 117.081 119.914 0.174 0.000 3.578 122 V HA 0.385 4.519 4.120 0.023 0.000 0.290 122 V C 0.625 176.852 176.094 0.222 0.000 1.376 122 V CA -0.580 61.818 62.300 0.164 0.000 1.083 122 V CB -0.977 30.926 31.823 0.133 0.000 0.911 122 V HN 0.284 nan 8.190 nan 0.000 0.433 123 L N 3.317 124.705 121.223 0.274 0.000 2.601 123 L HA 0.521 4.875 4.340 0.023 0.000 0.277 123 L C 1.339 178.310 176.870 0.169 0.000 1.219 123 L CA 2.061 57.090 54.840 0.316 0.000 0.915 123 L CB 0.125 42.347 42.059 0.273 0.000 1.160 123 L HN 0.661 nan 8.230 nan 0.000 0.494 124 G N 3.957 112.745 108.800 -0.020 0.000 2.241 124 G HA2 -0.291 3.683 3.960 0.023 0.000 0.244 124 G HA3 -0.291 3.683 3.960 0.023 0.000 0.244 124 G C 1.101 175.641 174.900 -0.599 0.000 0.998 124 G CA 0.421 45.080 45.100 -0.736 0.000 0.621 124 G HN 0.624 nan 8.290 nan 0.000 0.519 125 R N -0.851 119.474 120.500 -0.291 0.000 2.472 125 R HA 0.453 4.807 4.340 0.023 0.000 0.279 125 R C -0.132 176.052 176.300 -0.193 0.000 0.953 125 R CA -0.144 55.793 56.100 -0.272 0.000 1.088 125 R CB 0.434 30.616 30.300 -0.197 0.000 1.197 125 R HN 0.288 nan 8.270 nan 0.000 0.536 126 L N 0.975 122.079 121.223 -0.198 0.000 2.334 126 L HA 0.346 4.699 4.340 0.023 0.000 0.273 126 L C 0.282 176.917 176.870 -0.393 0.000 1.013 126 L CA -0.745 53.857 54.840 -0.396 0.000 0.816 126 L CB 1.144 42.768 42.059 -0.725 0.000 1.278 126 L HN -0.156 nan 8.230 nan 0.000 0.431 127 R N 1.157 121.384 120.500 -0.454 0.000 2.643 127 R HA 0.101 4.455 4.340 0.023 0.000 0.270 127 R C 1.138 177.143 176.300 -0.491 0.000 1.061 127 R CA -0.161 55.709 56.100 -0.382 0.000 1.107 127 R CB 0.466 30.481 30.300 -0.476 0.000 0.999 127 R HN 0.469 nan 8.270 nan 0.000 0.460 128 V N 3.420 123.264 119.914 -0.118 0.000 2.282 128 V HA -0.314 3.820 4.120 0.023 0.000 0.249 128 V C 2.061 178.173 176.094 0.031 0.000 1.057 128 V CA 2.396 64.759 62.300 0.106 0.000 1.032 128 V CB -0.790 31.125 31.823 0.154 0.000 0.645 128 V HN 0.844 nan 8.190 nan 0.000 0.447 129 F N 1.067 121.002 119.950 -0.025 0.000 2.250 129 F HA -0.205 4.336 4.527 0.023 0.000 0.301 129 F C 2.182 177.947 175.800 -0.058 0.000 1.077 129 F CA 1.580 59.564 58.000 -0.027 0.000 1.348 129 F CB -0.852 38.121 39.000 -0.044 0.000 1.040 129 F HN 0.148 nan 8.300 nan 0.000 0.509 130 Q N -0.571 118.709 119.800 -0.867 0.000 2.369 130 Q HA -0.123 4.231 4.340 0.023 0.000 0.206 130 Q C 1.622 177.409 176.000 -0.354 0.000 0.963 130 Q CA 1.040 56.442 55.803 -0.669 0.000 0.894 130 Q CB -0.356 27.893 28.738 -0.816 0.000 0.965 130 Q HN 0.570 nan 8.270 nan 0.000 0.475 131 Y N 0.058 120.302 120.300 -0.094 0.000 2.293 131 Y HA -0.154 4.414 4.550 0.029 0.000 0.291 131 Y C 2.359 178.246 175.900 -0.021 0.000 1.137 131 Y CA 0.886 58.972 58.100 -0.023 0.000 1.202 131 Y CB -0.580 37.889 38.460 0.015 0.000 0.990 131 Y HN 0.131 nan 8.280 nan 0.000 0.537 132 A N 0.098 122.985 122.820 0.113 0.000 1.898 132 A HA -0.120 4.214 4.320 0.023 0.000 0.216 132 A C 2.248 179.799 177.584 -0.056 0.000 1.181 132 A CA 1.382 53.448 52.037 0.050 0.000 0.620 132 A CB -1.028 18.015 19.000 0.071 0.000 0.819 132 A HN 0.460 nan 8.150 nan 0.000 0.442 133 L N -1.051 120.110 121.223 -0.103 0.000 2.046 133 L HA -0.164 4.190 4.340 0.023 0.000 0.208 133 L C 2.553 179.208 176.870 -0.359 0.000 1.077 133 L CA 1.124 55.771 54.840 -0.322 0.000 0.747 133 L CB -0.562 41.385 42.059 -0.186 0.000 0.896 133 L HN 0.471 nan 8.230 nan 0.000 0.432 134 L N 0.406 121.593 121.223 -0.059 0.000 2.042 134 L HA -0.202 4.152 4.340 0.023 0.000 0.210 134 L C 2.629 179.537 176.870 0.063 0.000 1.076 134 L CA 2.119 57.024 54.840 0.108 0.000 0.749 134 L CB -0.683 41.477 42.059 0.169 0.000 0.893 134 L HN 0.156 nan 8.230 nan 0.000 0.432 135 A N -0.693 122.128 122.820 0.001 0.000 1.902 135 A HA -0.156 4.178 4.320 0.023 0.000 0.217 135 A C 2.289 179.857 177.584 -0.027 0.000 1.181 135 A CA 1.855 53.885 52.037 -0.012 0.000 0.623 135 A CB -0.895 18.102 19.000 -0.005 0.000 0.818 135 A HN 0.505 nan 8.150 nan 0.000 0.443 136 L N -1.742 119.400 121.223 -0.136 0.000 2.079 136 L HA -0.193 4.161 4.340 0.023 0.000 0.210 136 L C 2.348 179.208 176.870 -0.016 0.000 1.081 136 L CA 1.302 56.039 54.840 -0.171 0.000 0.752 136 L CB -0.438 41.382 42.059 -0.399 0.000 0.896 136 L HN 0.410 nan 8.230 nan 0.000 0.433 137 F N -1.305 118.729 119.950 0.141 0.000 2.317 137 F HA -0.029 4.513 4.527 0.024 0.000 0.293 137 F C 2.247 178.173 175.800 0.210 0.000 1.085 137 F CA 0.338 58.459 58.000 0.201 0.000 1.390 137 F CB -0.579 38.573 39.000 0.253 0.000 1.077 137 F HN -0.086 nan 8.300 nan 0.000 0.517 138 I N -0.618 120.083 120.570 0.218 0.000 2.353 138 I HA -0.206 3.978 4.170 0.023 0.000 0.248 138 I C 2.141 178.303 176.117 0.075 0.000 1.119 138 I CA 0.749 61.942 61.300 -0.179 0.000 1.417 138 I CB -0.057 37.602 38.000 -0.569 0.000 1.078 138 I HN -0.115 nan 8.210 nan 0.000 0.421 139 V N 2.365 122.359 119.914 0.132 0.000 2.252 139 V HA -0.206 3.928 4.120 0.023 0.000 0.249 139 V C -0.353 175.928 176.094 0.312 0.000 1.056 139 V CA 2.374 64.809 62.300 0.226 0.000 1.022 139 V CB -2.112 29.829 31.823 0.198 0.000 0.641 139 V HN 0.374 nan 8.190 nan 0.000 0.445 140 P HA -0.082 nan 4.420 nan 0.000 0.217 140 P C 1.848 179.328 177.300 0.300 0.000 1.150 140 P CA 1.171 64.444 63.100 0.289 0.000 0.832 140 P CB -0.070 31.794 31.700 0.273 0.000 0.787 141 V N -1.245 118.861 119.914 0.321 0.000 2.358 141 V HA -0.251 3.883 4.120 0.023 0.000 0.246 141 V C 2.348 178.562 176.094 0.200 0.000 1.047 141 V CA 1.614 64.123 62.300 0.348 0.000 1.035 141 V CB -1.466 30.709 31.823 0.586 0.000 0.658 141 V HN 0.043 nan 8.190 nan 0.000 0.452 142 Y N 0.862 121.169 120.300 0.011 0.000 2.128 142 Y HA -0.275 4.291 4.550 0.026 0.000 0.284 142 Y C 2.253 178.055 175.900 -0.164 0.000 1.154 142 Y CA 2.029 59.868 58.100 -0.435 0.000 1.149 142 Y CB -0.323 38.004 38.460 -0.222 0.000 0.976 142 Y HN 0.213 nan 8.280 nan 0.000 0.505 143 L N 0.007 121.266 121.223 0.060 0.000 2.017 143 L HA -0.170 4.184 4.340 0.023 0.000 0.208 143 L C 2.301 179.149 176.870 -0.036 0.000 1.073 143 L CA 1.837 56.722 54.840 0.074 0.000 0.745 143 L CB -1.241 40.964 42.059 0.243 0.000 0.894 143 L HN 0.450 nan 8.230 nan 0.000 0.432 144 L N 0.076 121.242 121.223 -0.094 0.000 2.012 144 L HA -0.275 4.078 4.340 0.023 0.000 0.210 144 L C 2.356 179.099 176.870 -0.211 0.000 1.073 144 L CA 2.220 56.832 54.840 -0.379 0.000 0.748 144 L CB -1.177 40.642 42.059 -0.401 0.000 0.891 144 L HN 0.564 nan 8.230 nan 0.000 0.431 145 N N -0.576 117.978 118.700 -0.243 0.000 2.120 145 N HA -0.270 4.484 4.740 0.023 0.000 0.188 145 N C 1.931 177.252 175.510 -0.316 0.000 1.024 145 N CA 1.493 54.376 53.050 -0.278 0.000 0.852 145 N CB -0.075 38.195 38.487 -0.362 0.000 1.003 145 N HN 0.599 nan 8.380 nan 0.000 0.424 146 E N -0.408 119.536 120.200 -0.428 0.000 2.070 146 E HA -0.232 4.132 4.350 0.023 0.000 0.197 146 E C 1.812 178.359 176.600 -0.088 0.000 1.004 146 E CA 1.329 57.535 56.400 -0.323 0.000 0.805 146 E CB -0.300 29.147 29.700 -0.421 0.000 0.744 146 E HN 0.459 nan 8.360 nan 0.000 0.451 147 W N 1.103 122.265 121.300 -0.229 0.000 2.378 147 W HA -0.108 4.566 4.660 0.022 0.000 0.313 147 W C 1.962 178.377 176.519 -0.173 0.000 1.197 147 W CA 1.352 58.604 57.345 -0.155 0.000 1.304 147 W CB -0.582 28.804 29.460 -0.124 0.000 1.148 147 W HN 0.058 nan 8.180 nan 0.000 0.494 148 L N -0.496 120.573 121.223 -0.257 0.000 2.046 148 L HA -0.223 4.130 4.340 0.023 0.000 0.208 148 L C 2.107 178.759 176.870 -0.364 0.000 1.077 148 L CA 1.331 55.923 54.840 -0.413 0.000 0.747 148 L CB -1.148 40.735 42.059 -0.294 0.000 0.896 148 L HN -0.119 nan 8.230 nan 0.000 0.432 149 V N -0.684 119.028 119.914 -0.336 0.000 2.391 149 V HA -0.118 4.016 4.120 0.023 0.000 0.237 149 V C 2.159 178.022 176.094 -0.385 0.000 1.046 149 V CA 0.889 62.919 62.300 -0.449 0.000 1.053 149 V CB -0.198 31.274 31.823 -0.585 0.000 0.704 149 V HN 0.235 nan 8.190 nan 0.000 0.475 150 L N 0.114 121.188 121.223 -0.249 0.000 2.093 150 L HA -0.117 4.237 4.340 0.023 0.000 0.208 150 L C 1.912 178.758 176.870 -0.040 0.000 1.085 150 L CA 1.630 56.427 54.840 -0.070 0.000 0.755 150 L CB -0.391 41.672 42.059 0.008 0.000 0.904 150 L HN 0.371 nan 8.230 nan 0.000 0.435 151 D N -0.495 119.858 120.400 -0.080 0.000 2.339 151 D HA -0.041 4.613 4.640 0.023 0.000 0.217 151 D C 0.583 176.787 176.300 -0.160 0.000 1.050 151 D CA -0.041 53.921 54.000 -0.063 0.000 0.856 151 D CB -0.061 40.757 40.800 0.031 0.000 0.922 151 D HN 0.117 nan 8.370 nan 0.000 0.518 152 N N -0.790 117.783 118.700 -0.211 0.000 2.721 152 N HA -0.284 4.470 4.740 0.023 0.000 0.249 152 N C 0.692 176.001 175.510 -0.335 0.000 1.072 152 N CA 0.725 53.636 53.050 -0.231 0.000 0.710 152 N CB -1.182 37.226 38.487 -0.131 0.000 0.993 152 N HN 0.190 nan 8.380 nan 0.000 0.547 153 A N -0.752 121.726 122.820 -0.571 0.000 2.121 153 A HA -0.044 4.290 4.320 0.023 0.000 0.218 153 A C 2.208 179.434 177.584 -0.596 0.000 1.154 153 A CA 1.611 53.140 52.037 -0.847 0.000 0.679 153 A CB -0.638 17.153 19.000 -2.015 0.000 0.795 153 A HN 0.862 nan 8.150 nan 0.000 0.458 154 S N -1.518 113.919 115.700 -0.438 0.000 2.428 154 S HA 0.253 4.737 4.470 0.023 0.000 0.230 154 S C 1.686 176.161 174.600 -0.208 0.000 1.014 154 S CA 1.283 59.308 58.200 -0.290 0.000 0.957 154 S CB -0.650 62.404 63.200 -0.243 0.000 0.784 154 S HN 1.871 nan 8.310 nan 0.000 0.499 155 G N 0.530 109.212 108.800 -0.198 0.000 2.162 155 G HA2 -0.178 3.796 3.960 0.023 0.000 0.260 155 G HA3 -0.178 3.796 3.960 0.023 0.000 0.260 155 G C 0.417 175.257 174.900 -0.100 0.000 0.976 155 G CA 0.429 45.450 45.100 -0.132 0.000 0.655 155 G HN 0.498 nan 8.290 nan 0.000 0.533 156 L N 1.015 122.171 121.223 -0.112 0.000 2.966 156 L HA 0.307 4.661 4.340 0.023 0.000 0.262 156 L C 1.816 178.643 176.870 -0.072 0.000 1.165 156 L CA 1.784 56.575 54.840 -0.082 0.000 0.978 156 L CB -0.054 41.956 42.059 -0.081 0.000 1.337 156 L HN 0.565 nan 8.230 nan 0.000 0.563 157 T N -4.320 110.178 114.554 -0.093 0.000 3.296 157 T HA 0.206 4.570 4.350 0.023 0.000 0.285 157 T C 0.420 175.123 174.700 0.006 0.000 1.014 157 T CA -0.343 61.718 62.100 -0.066 0.000 0.920 157 T CB 0.311 69.043 68.868 -0.227 0.000 1.143 157 T HN 0.076 nan 8.240 nan 0.000 0.522 158 E N 0.964 121.162 120.200 -0.003 0.000 2.366 158 E HA 0.411 4.775 4.350 0.023 0.000 0.266 158 E C 1.284 177.913 176.600 0.049 0.000 1.015 158 E CA 1.045 57.454 56.400 0.015 0.000 0.906 158 E CB -0.208 29.489 29.700 -0.005 0.000 0.979 158 E HN 0.609 nan 8.360 nan 0.000 0.443 159 G N 3.995 112.833 108.800 0.064 0.000 2.157 159 G HA2 -0.312 3.662 3.960 0.023 0.000 0.239 159 G HA3 -0.312 3.662 3.960 0.023 0.000 0.239 159 G C 0.010 174.959 174.900 0.082 0.000 0.982 159 G CA -0.100 45.034 45.100 0.057 0.000 0.650 159 G HN 0.582 nan 8.290 nan 0.000 0.527 160 F N 1.552 121.484 119.950 -0.031 0.000 2.612 160 F HA 0.467 5.007 4.527 0.022 0.000 0.389 160 F C 0.678 176.467 175.800 -0.019 0.000 1.055 160 F CA 0.373 58.353 58.000 -0.033 0.000 1.232 160 F CB 0.875 39.852 39.000 -0.039 0.000 1.044 160 F HN 0.200 nan 8.300 nan 0.000 0.560 161 Q N 4.895 124.371 119.800 -0.540 0.000 2.400 161 Q HA 0.274 4.628 4.340 0.023 0.000 0.255 161 Q C -1.572 174.146 176.000 -0.470 0.000 1.008 161 Q CA -0.238 55.352 55.803 -0.355 0.000 0.841 161 Q CB 0.855 29.452 28.738 -0.236 0.000 1.220 161 Q HN 0.602 nan 8.270 nan 0.000 0.474 162 D N 1.734 122.004 120.400 -0.216 0.000 3.250 162 D HA 0.201 4.855 4.640 0.023 0.000 0.252 162 D C -0.108 176.205 176.300 0.022 0.000 1.342 162 D CA 0.072 54.020 54.000 -0.087 0.000 0.807 162 D CB 0.255 41.073 40.800 0.029 0.000 1.449 162 D HN 0.449 nan 8.370 nan 0.000 0.610 163 S N 0.007 115.709 115.700 0.003 0.000 2.370 163 S HA -0.106 4.377 4.470 0.023 0.000 0.226 163 S C 1.571 176.167 174.600 -0.007 0.000 1.033 163 S CA 1.394 59.601 58.200 0.012 0.000 1.011 163 S CB 0.181 63.387 63.200 0.009 0.000 0.852 163 S HN 0.531 nan 8.310 nan 0.000 0.457 164 A N -0.443 122.391 122.820 0.023 0.000 2.594 164 A HA 0.594 4.928 4.320 0.023 0.000 0.287 164 A C 1.051 178.692 177.584 0.095 0.000 1.227 164 A CA 0.277 52.320 52.037 0.011 0.000 0.952 164 A CB -0.349 18.730 19.000 0.132 0.000 1.161 164 A HN 0.816 nan 8.150 nan 0.000 0.524 165 G N -0.014 108.846 108.800 0.101 0.000 2.225 165 G HA2 -0.256 3.718 3.960 0.023 0.000 0.264 165 G HA3 -0.256 3.718 3.960 0.023 0.000 0.264 165 G C 0.911 176.032 174.900 0.368 0.000 1.060 165 G CA 0.639 45.844 45.100 0.176 0.000 0.833 165 G HN 0.513 nan 8.290 nan 0.000 0.498 166 S N -0.693 115.221 115.700 0.357 0.000 2.387 166 S HA -0.133 4.351 4.470 0.023 0.000 0.230 166 S C 2.313 177.146 174.600 0.388 0.000 1.035 166 S CA 1.375 59.805 58.200 0.382 0.000 1.014 166 S CB -0.045 63.284 63.200 0.215 0.000 0.836 166 S HN 0.518 nan 8.310 nan 0.000 0.466 167 I N 0.715 121.486 120.570 0.335 0.000 2.512 167 I HA 0.147 4.331 4.170 0.023 0.000 0.247 167 I C 2.621 178.966 176.117 0.380 0.000 1.094 167 I CA 0.885 62.407 61.300 0.370 0.000 1.427 167 I CB -1.729 36.514 38.000 0.404 0.000 1.149 167 I HN 0.215 nan 8.210 nan 0.000 0.438 168 A N 0.579 123.591 122.820 0.320 0.000 2.015 168 A HA -0.043 4.291 4.320 0.023 0.000 0.219 168 A C 2.267 180.037 177.584 0.309 0.000 1.163 168 A CA 1.351 53.524 52.037 0.226 0.000 0.646 168 A CB -0.337 18.741 19.000 0.130 0.000 0.806 168 A HN 0.390 nan 8.150 nan 0.000 0.448 169 I N -2.905 117.837 120.570 0.285 0.000 3.132 169 I HA 0.057 4.241 4.170 0.023 0.000 0.255 169 I C 2.342 178.557 176.117 0.163 0.000 1.118 169 I CA 0.215 61.622 61.300 0.178 0.000 1.463 169 I CB -0.374 37.592 38.000 -0.057 0.000 1.356 169 I HN 0.256 nan 8.210 nan 0.000 0.463 170 H N 1.033 120.317 119.070 0.356 0.000 2.294 170 H HA 0.077 4.645 4.556 0.021 0.000 0.306 170 H C 2.325 177.867 175.328 0.357 0.000 1.065 170 H CA 1.674 57.942 56.048 0.367 0.000 1.343 170 H CB -0.300 29.721 29.762 0.431 0.000 1.396 170 H HN 0.298 nan 8.280 nan 0.000 0.506 171 A N 1.357 124.484 122.820 0.512 0.000 1.883 171 A HA -0.202 4.132 4.320 0.023 0.000 0.217 171 A C 2.358 180.273 177.584 0.552 0.000 1.186 171 A CA 1.577 53.929 52.037 0.525 0.000 0.624 171 A CB -1.136 18.175 19.000 0.519 0.000 0.822 171 A HN 0.349 nan 8.150 nan 0.000 0.444 172 F N 1.100 121.269 119.950 0.366 0.000 2.069 172 F HA -0.087 4.453 4.527 0.021 0.000 0.298 172 F C 2.350 178.340 175.800 0.316 0.000 1.113 172 F CA 1.906 60.109 58.000 0.338 0.000 1.214 172 F CB -0.802 38.372 39.000 0.290 0.000 0.978 172 F HN 0.201 nan 8.300 nan 0.000 0.474 173 G N -0.385 108.577 108.800 0.270 0.000 2.440 173 G HA2 -0.246 3.728 3.960 0.023 0.000 0.218 173 G HA3 -0.246 3.728 3.960 0.023 0.000 0.218 173 G C 1.798 176.725 174.900 0.045 0.000 1.154 173 G CA 0.976 46.118 45.100 0.071 0.000 0.767 173 G HN 0.667 nan 8.290 nan 0.000 0.552 174 A N 0.130 122.998 122.820 0.080 0.000 1.858 174 A HA 0.018 4.352 4.320 0.023 0.000 0.216 174 A C 2.256 179.776 177.584 -0.107 0.000 1.190 174 A CA 1.602 53.628 52.037 -0.018 0.000 0.617 174 A CB -0.641 18.312 19.000 -0.079 0.000 0.827 174 A HN 0.408 nan 8.150 nan 0.000 0.443 175 Y N -2.101 118.270 120.300 0.119 0.000 2.395 175 Y HA -0.013 4.551 4.550 0.025 0.000 0.293 175 Y C 2.027 177.917 175.900 -0.017 0.000 1.123 175 Y CA 0.752 58.888 58.100 0.060 0.000 1.227 175 Y CB -0.564 37.944 38.460 0.080 0.000 1.012 175 Y HN 0.412 nan 8.280 nan 0.000 0.552 176 F N 0.345 120.219 119.950 -0.126 0.000 2.102 176 F HA -0.115 4.426 4.527 0.024 0.000 0.298 176 F C 2.413 178.168 175.800 -0.076 0.000 1.105 176 F CA 1.726 59.605 58.000 -0.203 0.000 1.239 176 F CB -0.620 38.108 39.000 -0.454 0.000 0.991 176 F HN 0.019 nan 8.300 nan 0.000 0.474 177 G N 0.479 109.397 108.800 0.198 0.000 2.440 177 G HA2 -0.239 3.735 3.960 0.023 0.000 0.218 177 G HA3 -0.239 3.735 3.960 0.023 0.000 0.218 177 G C 1.719 176.645 174.900 0.042 0.000 1.154 177 G CA 1.121 46.304 45.100 0.138 0.000 0.767 177 G HN 0.413 nan 8.290 nan 0.000 0.552 178 L N 0.731 121.959 121.223 0.010 0.000 2.093 178 L HA 0.023 4.377 4.340 0.023 0.000 0.208 178 L C 3.166 180.015 176.870 -0.036 0.000 1.085 178 L CA 0.877 55.708 54.840 -0.015 0.000 0.755 178 L CB -0.645 41.394 42.059 -0.032 0.000 0.904 178 L HN 0.334 nan 8.230 nan 0.000 0.435 179 G N -0.208 108.548 108.800 -0.074 0.000 2.421 179 G HA2 -0.205 3.769 3.960 0.023 0.000 0.216 179 G HA3 -0.205 3.769 3.960 0.023 0.000 0.216 179 G C 1.592 176.395 174.900 -0.162 0.000 1.171 179 G CA 0.939 45.951 45.100 -0.146 0.000 0.775 179 G HN 0.177 nan 8.290 nan 0.000 0.543 180 V N 0.824 120.629 119.914 -0.181 0.000 2.287 180 V HA -0.211 3.923 4.120 0.023 0.000 0.248 180 V C 3.017 179.085 176.094 -0.045 0.000 1.053 180 V CA 2.288 64.527 62.300 -0.100 0.000 1.027 180 V CB -0.690 31.130 31.823 -0.005 0.000 0.646 180 V HN 0.479 nan 8.190 nan 0.000 0.447 181 S N -0.513 115.175 115.700 -0.020 0.000 2.353 181 S HA -0.225 4.259 4.470 0.023 0.000 0.222 181 S C 1.995 176.582 174.600 -0.020 0.000 1.035 181 S CA 2.172 60.370 58.200 -0.005 0.000 1.025 181 S CB -0.410 62.797 63.200 0.013 0.000 0.902 181 S HN 0.517 nan 8.310 nan 0.000 0.440 182 I N 0.817 121.368 120.570 -0.032 0.000 2.493 182 I HA -0.075 4.109 4.170 0.023 0.000 0.254 182 I C 2.310 178.404 176.117 -0.038 0.000 1.160 182 I CA 1.069 62.350 61.300 -0.032 0.000 1.445 182 I CB -0.330 37.649 38.000 -0.035 0.000 1.086 182 I HN 0.413 nan 8.210 nan 0.000 0.433 183 A N 0.461 123.251 122.820 -0.051 0.000 1.968 183 A HA -0.097 4.237 4.320 0.023 0.000 0.217 183 A C 1.819 179.377 177.584 -0.043 0.000 1.169 183 A CA 1.712 53.718 52.037 -0.053 0.000 0.638 183 A CB -0.357 18.600 19.000 -0.072 0.000 0.812 183 A HN 0.522 nan 8.150 nan 0.000 0.446 184 L N -4.267 116.932 121.223 -0.040 0.000 2.920 184 L HA 0.374 4.728 4.340 0.023 0.000 0.257 184 L C 0.251 177.095 176.870 -0.044 0.000 1.150 184 L CA 0.036 54.852 54.840 -0.041 0.000 0.959 184 L CB -1.005 41.028 42.059 -0.043 0.000 1.321 184 L HN -0.150 nan 8.230 nan 0.000 0.555 185 T N 2.474 117.007 114.554 -0.036 0.000 2.888 185 T HA 0.417 4.781 4.350 0.023 0.000 0.301 185 T C 0.679 175.360 174.700 -0.032 0.000 1.001 185 T CA 0.626 62.706 62.100 -0.034 0.000 1.147 185 T CB 0.497 69.356 68.868 -0.015 0.000 0.931 185 T HN 0.584 nan 8.240 nan 0.000 0.541 186 T N 0.017 114.548 114.554 -0.039 0.000 2.944 186 T HA 0.651 5.015 4.350 0.023 0.000 0.284 186 T C 1.666 176.353 174.700 -0.022 0.000 1.010 186 T CA -0.540 61.540 62.100 -0.032 0.000 1.025 186 T CB 1.351 70.194 68.868 -0.041 0.000 1.079 186 T HN 0.441 nan 8.240 nan 0.000 0.516 187 A N 1.050 123.860 122.820 -0.016 0.000 1.908 187 A HA 0.137 4.471 4.320 0.023 0.000 0.218 187 A C 2.609 180.190 177.584 -0.005 0.000 1.181 187 A CA 2.023 54.056 52.037 -0.007 0.000 0.627 187 A CB -1.582 17.414 19.000 -0.006 0.000 0.818 187 A HN 1.290 nan 8.150 nan 0.000 0.445 188 A N -0.883 121.928 122.820 -0.015 0.000 1.933 188 A HA -0.217 4.117 4.320 0.023 0.000 0.218 188 A C 2.120 179.694 177.584 -0.017 0.000 1.175 188 A CA 1.710 53.737 52.037 -0.016 0.000 0.628 188 A CB -0.541 18.442 19.000 -0.029 0.000 0.814 188 A HN 0.673 nan 8.150 nan 0.000 0.444 189 Q N -0.814 118.964 119.800 -0.036 0.000 2.079 189 Q HA -0.110 4.244 4.340 0.023 0.000 0.200 189 Q C 2.294 178.312 176.000 0.031 0.000 0.974 189 Q CA 1.291 57.062 55.803 -0.053 0.000 0.840 189 Q CB -0.156 28.518 28.738 -0.106 0.000 0.898 189 Q HN 0.600 nan 8.270 nan 0.000 0.430 190 R N 0.077 120.597 120.500 0.033 0.000 2.152 190 R HA -0.059 4.295 4.340 0.023 0.000 0.232 190 R C 2.047 178.386 176.300 0.065 0.000 1.117 190 R CA 0.979 57.114 56.100 0.059 0.000 0.981 190 R CB -0.190 30.130 30.300 0.034 0.000 0.870 190 R HN 0.171 nan 8.270 nan 0.000 0.451 191 A N 0.746 123.596 122.820 0.050 0.000 2.119 191 A HA -0.041 4.293 4.320 0.023 0.000 0.217 191 A C 0.691 178.316 177.584 0.068 0.000 1.153 191 A CA 0.556 52.621 52.037 0.047 0.000 0.692 191 A CB 0.126 19.145 19.000 0.031 0.000 0.799 191 A HN 0.107 nan 8.150 nan 0.000 0.458 192 Q N 1.098 120.964 119.800 0.111 0.000 2.288 192 Q HA 0.289 4.643 4.340 0.023 0.000 0.258 192 Q C -2.441 173.643 176.000 0.140 0.000 0.957 192 Q CA -1.991 53.907 55.803 0.159 0.000 0.919 192 Q CB 0.747 29.637 28.738 0.253 0.000 1.185 192 Q HN 0.351 nan 8.270 nan 0.000 0.408 193 P HA 0.240 nan 4.420 nan 0.000 0.275 193 P C -0.332 176.855 177.300 -0.189 0.000 1.228 193 P CA -0.255 62.825 63.100 -0.033 0.000 0.786 193 P CB 0.865 32.556 31.700 -0.015 0.000 0.927 194 I N 2.207 122.608 120.570 -0.282 0.000 2.301 194 I HA 0.180 4.364 4.170 0.023 0.000 0.292 194 I C 0.965 176.949 176.117 -0.222 0.000 1.046 194 I CA -0.075 60.947 61.300 -0.464 0.000 1.282 194 I CB 0.200 37.952 38.000 -0.413 0.000 1.409 194 I HN 0.217 nan 8.210 nan 0.000 0.484 195 E N 4.810 124.872 120.200 -0.228 0.000 2.222 195 E HA 0.666 5.030 4.350 0.023 0.000 0.267 195 E C -0.629 175.903 176.600 -0.114 0.000 0.963 195 E CA -0.671 55.664 56.400 -0.108 0.000 0.837 195 E CB 2.090 31.752 29.700 -0.064 0.000 1.183 195 E HN 0.654 nan 8.360 nan 0.000 0.403 196 S N 0.696 116.387 115.700 -0.015 0.000 2.596 196 S HA 0.610 5.094 4.470 0.023 0.000 0.270 196 S C -1.485 173.143 174.600 0.046 0.000 1.155 196 S CA -1.024 57.195 58.200 0.032 0.000 0.827 196 S CB 1.948 65.258 63.200 0.183 0.000 1.130 196 S HN 0.571 nan 8.310 nan 0.000 0.467 197 D N -0.323 120.114 120.400 0.060 0.000 2.752 197 D HA 0.683 5.337 4.640 0.023 0.000 0.313 197 D C 1.141 177.473 176.300 0.053 0.000 1.225 197 D CA -0.290 53.739 54.000 0.049 0.000 0.976 197 D CB 0.637 41.460 40.800 0.039 0.000 1.443 197 D HN 0.738 nan 8.370 nan 0.000 0.515 198 A N -0.350 122.488 122.820 0.031 0.000 1.908 198 A HA -0.131 4.203 4.320 0.023 0.000 0.218 198 A C 1.934 179.523 177.584 0.008 0.000 1.181 198 A CA 2.626 54.670 52.037 0.012 0.000 0.627 198 A CB -1.384 17.613 19.000 -0.005 0.000 0.818 198 A HN 0.620 nan 8.150 nan 0.000 0.445 199 T N 0.212 114.782 114.554 0.027 0.000 2.701 199 T HA -0.137 4.227 4.350 0.023 0.000 0.263 199 T C 2.422 177.210 174.700 0.146 0.000 1.040 199 T CA 2.087 64.204 62.100 0.027 0.000 1.147 199 T CB -0.496 68.421 68.868 0.082 0.000 0.865 199 T HN 0.812 nan 8.240 nan 0.000 0.426 200 S N 1.899 117.726 115.700 0.211 0.000 2.382 200 S HA -0.175 4.309 4.470 0.023 0.000 0.228 200 S C 1.661 176.432 174.600 0.286 0.000 1.027 200 S CA 1.318 59.692 58.200 0.291 0.000 0.991 200 S CB -0.536 62.760 63.200 0.160 0.000 0.823 200 S HN 0.326 nan 8.310 nan 0.000 0.469 201 D N 1.405 121.919 120.400 0.189 0.000 2.183 201 D HA 0.043 4.697 4.640 0.023 0.000 0.203 201 D C 2.276 178.637 176.300 0.102 0.000 0.969 201 D CA 0.758 54.853 54.000 0.157 0.000 0.842 201 D CB -0.270 40.585 40.800 0.092 0.000 0.957 201 D HN 0.476 nan 8.370 nan 0.000 0.484 202 R N -0.460 120.061 120.500 0.036 0.000 2.075 202 R HA -0.028 4.326 4.340 0.023 0.000 0.232 202 R C 2.363 178.657 176.300 -0.011 0.000 1.126 202 R CA 0.674 56.741 56.100 -0.055 0.000 0.963 202 R CB -0.316 29.880 30.300 -0.173 0.000 0.858 202 R HN 0.204 nan 8.270 nan 0.000 0.435 203 F N 0.021 120.048 119.950 0.130 0.000 2.126 203 F HA -0.256 4.269 4.527 -0.004 0.000 0.299 203 F C 2.850 178.795 175.800 0.242 0.000 1.096 203 F CA 1.226 59.363 58.000 0.228 0.000 1.255 203 F CB -0.253 38.940 39.000 0.322 0.000 0.997 203 F HN 0.044 nan 8.300 nan 0.000 0.479 204 S N -0.180 115.748 115.700 0.379 0.000 2.368 204 S HA -0.183 4.301 4.470 0.023 0.000 0.225 204 S C 2.136 176.838 174.600 0.170 0.000 1.030 204 S CA 1.074 59.441 58.200 0.279 0.000 0.999 204 S CB -0.156 63.194 63.200 0.250 0.000 0.844 204 S HN 0.158 nan 8.310 nan 0.000 0.459 205 M N 0.749 120.412 119.600 0.106 0.000 2.213 205 M HA -0.027 4.466 4.480 0.023 0.000 0.263 205 M C 2.121 178.445 176.300 0.040 0.000 1.062 205 M CA 0.948 56.269 55.300 0.034 0.000 1.105 205 M CB -1.456 31.133 32.600 -0.017 0.000 1.385 205 M HN 0.412 nan 8.290 nan 0.000 0.417 206 L N 0.553 121.822 121.223 0.077 0.000 1.994 206 L HA -0.035 4.319 4.340 0.023 0.000 0.208 206 L C 2.327 179.256 176.870 0.099 0.000 1.071 206 L CA 2.312 57.188 54.840 0.060 0.000 0.745 206 L CB -1.399 40.695 42.059 0.059 0.000 0.892 206 L HN 0.295 nan 8.230 nan 0.000 0.431 207 G N -1.596 107.321 108.800 0.194 0.000 2.440 207 G HA2 -0.352 3.622 3.960 0.023 0.000 0.218 207 G HA3 -0.352 3.622 3.960 0.023 0.000 0.218 207 G C 1.709 176.690 174.900 0.135 0.000 1.154 207 G CA 1.075 46.300 45.100 0.207 0.000 0.767 207 G HN 0.515 nan 8.290 nan 0.000 0.552 208 S N -0.029 115.740 115.700 0.114 0.000 2.359 208 S HA -0.134 4.350 4.470 0.023 0.000 0.224 208 S C 2.509 177.192 174.600 0.137 0.000 1.035 208 S CA 1.833 60.095 58.200 0.103 0.000 1.018 208 S CB -0.306 62.929 63.200 0.058 0.000 0.876 208 S HN 0.383 nan 8.310 nan 0.000 0.448 209 M N 0.382 120.024 119.600 0.070 0.000 2.175 209 M HA -0.053 4.441 4.480 0.023 0.000 0.264 209 M C 2.118 178.479 176.300 0.102 0.000 1.063 209 M CA 1.085 56.405 55.300 0.033 0.000 1.119 209 M CB -0.369 32.184 32.600 -0.079 0.000 1.377 209 M HN 0.236 nan 8.290 nan 0.000 0.415 210 V N 0.799 120.779 119.914 0.111 0.000 2.343 210 V HA -0.261 3.873 4.120 0.023 0.000 0.247 210 V C 2.264 178.528 176.094 0.284 0.000 1.051 210 V CA 1.602 64.007 62.300 0.176 0.000 1.036 210 V CB -0.619 31.332 31.823 0.214 0.000 0.654 210 V HN 0.450 nan 8.190 nan 0.000 0.451 211 L N -1.786 119.577 121.223 0.233 0.000 2.017 211 L HA -0.225 4.129 4.340 0.023 0.000 0.208 211 L C 2.322 179.475 176.870 0.473 0.000 1.073 211 L CA 2.236 57.227 54.840 0.252 0.000 0.745 211 L CB -0.536 41.605 42.059 0.137 0.000 0.894 211 L HN 0.443 nan 8.230 nan 0.000 0.432 212 W N 1.104 122.522 121.300 0.196 0.000 2.333 212 W HA -0.283 4.385 4.660 0.014 0.000 0.316 212 W C 2.482 179.073 176.519 0.119 0.000 1.215 212 W CA 2.048 59.467 57.345 0.123 0.000 1.278 212 W CB -0.075 29.384 29.460 -0.001 0.000 1.154 212 W HN 0.178 nan 8.180 nan 0.000 0.486 213 L N -2.619 118.866 121.223 0.438 0.000 2.156 213 L HA 0.044 4.398 4.340 0.023 0.000 0.208 213 L C 1.695 178.598 176.870 0.056 0.000 1.095 213 L CA 1.785 56.743 54.840 0.197 0.000 0.770 213 L CB -1.425 40.557 42.059 -0.128 0.000 0.914 213 L HN -0.120 nan 8.230 nan 0.000 0.439 214 F N -1.620 118.478 119.950 0.246 0.000 2.776 214 F HA 0.081 4.571 4.527 -0.061 0.000 0.300 214 F C 2.093 178.025 175.800 0.220 0.000 1.116 214 F CA -0.211 57.905 58.000 0.194 0.000 1.375 214 F CB -0.584 38.498 39.000 0.136 0.000 1.109 214 F HN 0.214 nan 8.300 nan 0.000 0.585 215 W N 2.682 124.105 121.300 0.205 0.000 2.321 215 W HA -0.179 4.490 4.660 0.014 0.000 0.306 215 W C -0.879 175.725 176.519 0.142 0.000 1.217 215 W CA 1.842 59.260 57.345 0.121 0.000 1.257 215 W CB -1.702 27.717 29.460 -0.068 0.000 1.145 215 W HN 0.044 nan 8.180 nan 0.000 0.509 216 P HA -0.164 nan 4.420 nan 0.000 0.216 216 P C 1.962 179.353 177.300 0.151 0.000 1.150 216 P CA 2.651 65.884 63.100 0.221 0.000 0.843 216 P CB -0.211 31.582 31.700 0.157 0.000 0.787 217 S N -1.629 114.184 115.700 0.189 0.000 2.368 217 S HA -0.127 4.357 4.470 0.023 0.000 0.224 217 S C 1.607 176.211 174.600 0.006 0.000 1.029 217 S CA 0.786 59.027 58.200 0.068 0.000 0.988 217 S CB -1.153 62.221 63.200 0.289 0.000 0.838 217 S HN 0.108 nan 8.310 nan 0.000 0.462 218 F N 2.396 122.338 119.950 -0.013 0.000 2.095 218 F HA -0.183 4.357 4.527 0.022 0.000 0.298 218 F C 2.326 178.116 175.800 -0.017 0.000 1.104 218 F CA 1.282 59.262 58.000 -0.033 0.000 1.232 218 F CB -0.450 38.386 39.000 -0.274 0.000 0.987 218 F HN 0.198 nan 8.300 nan 0.000 0.475 219 A N -1.885 121.063 122.820 0.214 0.000 1.968 219 A HA -0.123 4.211 4.320 0.023 0.000 0.217 219 A C 2.128 179.700 177.584 -0.021 0.000 1.169 219 A CA 1.904 54.033 52.037 0.153 0.000 0.638 219 A CB -1.135 18.027 19.000 0.270 0.000 0.812 219 A HN 0.379 nan 8.150 nan 0.000 0.446 220 T N -1.156 113.323 114.554 -0.125 0.000 3.081 220 T HA 0.345 4.709 4.350 0.023 0.000 0.250 220 T C 1.809 176.305 174.700 -0.340 0.000 1.100 220 T CA 0.968 62.934 62.100 -0.224 0.000 1.038 220 T CB -0.387 68.326 68.868 -0.257 0.000 0.962 220 T HN 0.473 nan 8.240 nan 0.000 0.516 221 A N 1.853 124.454 122.820 -0.366 0.000 1.917 221 A HA -0.020 4.314 4.320 0.023 0.000 0.219 221 A C 1.897 179.462 177.584 -0.031 0.000 1.182 221 A CA 1.801 53.680 52.037 -0.264 0.000 0.633 221 A CB -0.585 18.351 19.000 -0.106 0.000 0.819 221 A HN 0.781 nan 8.150 nan 0.000 0.448 222 I N -3.360 117.208 120.570 -0.003 0.000 3.974 222 I HA 0.352 4.536 4.170 0.023 0.000 0.334 222 I C -0.458 175.702 176.117 0.073 0.000 1.437 222 I CA -0.495 60.840 61.300 0.058 0.000 1.113 222 I CB 0.458 38.510 38.000 0.087 0.000 1.063 222 I HN -0.115 nan 8.210 nan 0.000 0.400 223 V N 3.066 123.001 119.914 0.035 0.000 2.607 223 V HA 0.341 4.474 4.120 0.023 0.000 0.289 223 V C -1.859 174.288 176.094 0.088 0.000 1.053 223 V CA -1.309 61.017 62.300 0.044 0.000 0.996 223 V CB 0.619 32.445 31.823 0.004 0.000 0.995 223 V HN 0.155 nan 8.190 nan 0.000 0.476 224 P HA -0.022 nan 4.420 nan 0.000 0.265 224 P C 0.515 177.918 177.300 0.171 0.000 1.187 224 P CA 0.088 63.273 63.100 0.141 0.000 0.766 224 P CB 0.292 32.057 31.700 0.109 0.000 0.820 225 F N 2.965 122.970 119.950 0.092 0.000 2.154 225 F HA -0.250 4.289 4.527 0.021 0.000 0.301 225 F C 1.758 177.607 175.800 0.082 0.000 1.087 225 F CA 1.824 59.887 58.000 0.105 0.000 1.274 225 F CB -0.231 38.830 39.000 0.101 0.000 1.009 225 F HN 0.337 nan 8.300 nan 0.000 0.485 226 E N -0.128 120.141 120.200 0.115 0.000 2.209 226 E HA -0.225 4.139 4.350 0.023 0.000 0.196 226 E C 1.774 178.337 176.600 -0.062 0.000 0.993 226 E CA 1.427 57.838 56.400 0.018 0.000 0.819 226 E CB -0.274 29.476 29.700 0.083 0.000 0.745 226 E HN 0.604 nan 8.360 nan 0.000 0.477 227 Q N -0.721 119.051 119.800 -0.046 0.000 2.282 227 Q HA 0.175 4.529 4.340 0.023 0.000 0.206 227 Q C 1.588 177.543 176.000 -0.075 0.000 0.878 227 Q CA -0.230 55.547 55.803 -0.044 0.000 0.944 227 Q CB 0.214 28.949 28.738 -0.006 0.000 1.100 227 Q HN 0.257 nan 8.270 nan 0.000 0.509 228 M N 1.731 121.242 119.600 -0.149 0.000 2.065 228 M HA -0.096 4.398 4.480 0.023 0.000 0.259 228 M C -1.153 175.091 176.300 -0.094 0.000 1.069 228 M CA 2.010 57.228 55.300 -0.138 0.000 1.110 228 M CB -1.077 31.392 32.600 -0.219 0.000 1.328 228 M HN -0.006 nan 8.290 nan 0.000 0.405 229 P HA -0.186 nan 4.420 nan 0.000 0.215 229 P C 1.525 178.807 177.300 -0.030 0.000 1.153 229 P CA 1.613 64.679 63.100 -0.057 0.000 0.853 229 P CB -0.368 31.295 31.700 -0.062 0.000 0.788 230 Q N -0.711 119.069 119.800 -0.033 0.000 2.061 230 Q HA -0.159 4.195 4.340 0.023 0.000 0.204 230 Q C 1.785 177.779 176.000 -0.010 0.000 0.984 230 Q CA 2.492 58.285 55.803 -0.017 0.000 0.846 230 Q CB -0.763 27.966 28.738 -0.015 0.000 0.902 230 Q HN 0.129 nan 8.270 nan 0.000 0.421 231 T N 1.606 116.151 114.554 -0.016 0.000 2.708 231 T HA -0.162 4.202 4.350 0.023 0.000 0.266 231 T C 1.839 176.542 174.700 0.006 0.000 1.037 231 T CA 1.736 63.833 62.100 -0.006 0.000 1.146 231 T CB -0.405 68.454 68.868 -0.016 0.000 0.865 231 T HN 0.592 nan 8.240 nan 0.000 0.435 232 I N 0.156 120.729 120.570 0.006 0.000 2.353 232 I HA -0.006 4.178 4.170 0.023 0.000 0.248 232 I C 2.238 178.368 176.117 0.022 0.000 1.119 232 I CA 0.965 62.282 61.300 0.028 0.000 1.417 232 I CB -0.954 37.074 38.000 0.046 0.000 1.078 232 I HN -0.019 nan 8.210 nan 0.000 0.421 233 V N 1.958 121.881 119.914 0.014 0.000 2.307 233 V HA -0.226 3.908 4.120 0.023 0.000 0.245 233 V C 2.489 178.588 176.094 0.008 0.000 1.045 233 V CA 2.194 64.502 62.300 0.015 0.000 1.024 233 V CB -1.178 30.651 31.823 0.011 0.000 0.651 233 V HN 0.468 nan 8.190 nan 0.000 0.449 234 N N 0.190 118.892 118.700 0.003 0.000 2.104 234 N HA -0.146 4.607 4.740 0.023 0.000 0.190 234 N C 1.915 177.407 175.510 -0.030 0.000 1.024 234 N CA 2.014 55.064 53.050 -0.001 0.000 0.853 234 N CB -0.679 37.808 38.487 0.001 0.000 1.008 234 N HN 0.466 nan 8.380 nan 0.000 0.424 235 T N 1.824 116.358 114.554 -0.034 0.000 2.708 235 T HA -0.021 4.343 4.350 0.023 0.000 0.266 235 T C 2.147 176.730 174.700 -0.195 0.000 1.037 235 T CA 0.695 62.742 62.100 -0.087 0.000 1.146 235 T CB -0.289 68.588 68.868 0.014 0.000 0.865 235 T HN 0.139 nan 8.240 nan 0.000 0.435 236 L N 0.331 121.479 121.223 -0.125 0.000 2.046 236 L HA -0.053 4.300 4.340 0.023 0.000 0.208 236 L C 2.513 179.330 176.870 -0.089 0.000 1.077 236 L CA 1.183 55.933 54.840 -0.149 0.000 0.747 236 L CB -0.576 41.483 42.059 0.000 0.000 0.896 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 L N -0.660 120.564 121.223 0.002 0.000 2.093 237 L HA -0.172 4.182 4.340 0.023 0.000 0.208 237 L C 2.854 179.786 176.870 0.104 0.000 1.085 237 L CA 1.026 55.942 54.840 0.126 0.000 0.755 237 L CB -0.697 41.446 42.059 0.141 0.000 0.904 237 L HN 0.241 nan 8.230 nan 0.000 0.435 238 A N 0.162 122.946 122.820 -0.061 0.000 1.902 238 A HA -0.157 4.177 4.320 0.023 0.000 0.217 238 A C 2.251 179.669 177.584 -0.276 0.000 1.181 238 A CA 1.324 53.259 52.037 -0.170 0.000 0.623 238 A CB -0.641 18.241 19.000 -0.196 0.000 0.818 238 A HN 0.332 nan 8.150 nan 0.000 0.443 239 L N -0.797 120.179 121.223 -0.412 0.000 2.046 239 L HA -0.261 4.093 4.340 0.023 0.000 0.208 239 L C 2.757 179.546 176.870 -0.136 0.000 1.077 239 L CA 1.375 55.854 54.840 -0.603 0.000 0.747 239 L CB -0.649 40.556 42.059 -1.424 0.000 0.896 239 L HN 0.500 nan 8.230 nan 0.000 0.432 240 C N -0.178 119.164 119.300 0.071 0.000 2.413 240 C HA -0.137 4.337 4.460 0.023 0.000 0.276 240 C C 2.917 178.001 174.990 0.156 0.000 1.236 240 C CA 0.884 60.090 59.018 0.313 0.000 1.735 240 C CB -1.646 26.325 27.740 0.385 0.000 2.031 240 C HN 0.720 nan 8.230 nan 0.000 0.474 241 G N 0.382 109.110 108.800 -0.120 0.000 2.446 241 G HA2 -0.111 3.863 3.960 0.023 0.000 0.217 241 G HA3 -0.111 3.863 3.960 0.023 0.000 0.217 241 G C 1.883 176.610 174.900 -0.288 0.000 1.168 241 G CA 1.185 45.909 45.100 -0.626 0.000 0.771 241 G HN 0.638 nan 8.290 nan 0.000 0.551 242 A N 0.030 122.731 122.820 -0.199 0.000 1.933 242 A HA 0.016 4.350 4.320 0.023 0.000 0.218 242 A C 2.531 180.105 177.584 -0.016 0.000 1.175 242 A CA 2.407 54.369 52.037 -0.125 0.000 0.628 242 A CB -0.828 18.067 19.000 -0.176 0.000 0.814 242 A HN 0.313 nan 8.150 nan 0.000 0.444 243 T N 0.493 115.089 114.554 0.070 0.000 2.737 243 T HA -0.073 4.291 4.350 0.023 0.000 0.265 243 T C 1.827 176.600 174.700 0.121 0.000 1.038 243 T CA 1.469 63.653 62.100 0.140 0.000 1.144 243 T CB -0.367 68.659 68.868 0.263 0.000 0.866 243 T HN 0.370 nan 8.240 nan 0.000 0.434 244 L N 0.770 122.082 121.223 0.149 0.000 2.017 244 L HA -0.066 4.288 4.340 0.023 0.000 0.208 244 L C 3.094 180.140 176.870 0.294 0.000 1.073 244 L CA 1.289 56.286 54.840 0.262 0.000 0.745 244 L CB -0.721 41.505 42.059 0.278 0.000 0.894 244 L HN 0.235 nan 8.230 nan 0.000 0.432 245 A N -0.491 122.406 122.820 0.127 0.000 1.908 245 A HA -0.215 4.119 4.320 0.023 0.000 0.218 245 A C 2.367 180.003 177.584 0.086 0.000 1.181 245 A CA 2.409 54.499 52.037 0.088 0.000 0.627 245 A CB -0.972 18.022 19.000 -0.011 0.000 0.818 245 A HN 0.395 nan 8.150 nan 0.000 0.445 246 T N -1.588 113.003 114.554 0.063 0.000 2.652 246 T HA -0.191 4.173 4.350 0.023 0.000 0.267 246 T C 1.814 176.517 174.700 0.005 0.000 1.039 246 T CA 1.819 63.942 62.100 0.037 0.000 1.153 246 T CB -0.461 68.421 68.868 0.023 0.000 0.863 246 T HN 0.591 nan 8.240 nan 0.000 0.428 247 Y N 0.936 121.175 120.300 -0.102 0.000 2.114 247 Y HA -0.123 4.441 4.550 0.023 0.000 0.284 247 Y C 1.872 177.609 175.900 -0.271 0.000 1.143 247 Y CA 1.247 59.199 58.100 -0.247 0.000 1.135 247 Y CB -0.589 37.608 38.460 -0.437 0.000 0.980 247 Y HN 0.184 nan 8.280 nan 0.000 0.499 248 F N -0.323 119.553 119.950 -0.124 0.000 2.234 248 F HA -0.136 4.406 4.527 0.025 0.000 0.299 248 F C 2.147 177.764 175.800 -0.304 0.000 1.087 248 F CA 1.154 59.024 58.000 -0.217 0.000 1.340 248 F CB -0.615 38.367 39.000 -0.030 0.000 1.031 248 F HN 0.049 nan 8.300 nan 0.000 0.500 249 L N -1.483 119.675 121.223 -0.109 0.000 2.109 249 L HA -0.160 4.194 4.340 0.023 0.000 0.207 249 L C 2.657 179.327 176.870 -0.333 0.000 1.086 249 L CA 1.142 55.799 54.840 -0.305 0.000 0.760 249 L CB -0.757 41.217 42.059 -0.142 0.000 0.910 249 L HN 0.105 nan 8.230 nan 0.000 0.437 250 S N -0.057 115.547 115.700 -0.159 0.000 2.359 250 S HA -0.233 4.251 4.470 0.023 0.000 0.224 250 S C 2.160 176.695 174.600 -0.109 0.000 1.035 250 S CA 1.439 59.612 58.200 -0.045 0.000 1.018 250 S CB -0.125 63.046 63.200 -0.048 0.000 0.876 250 S HN 0.441 nan 8.310 nan 0.000 0.448 251 A N 1.163 123.771 122.820 -0.354 0.000 1.908 251 A HA -0.035 4.299 4.320 0.023 0.000 0.218 251 A C 2.169 179.640 177.584 -0.188 0.000 1.181 251 A CA 1.717 53.566 52.037 -0.314 0.000 0.627 251 A CB -0.896 17.786 19.000 -0.529 0.000 0.818 251 A HN 0.575 nan 8.150 nan 0.000 0.445 252 L N -1.263 119.798 121.223 -0.271 0.000 2.017 252 L HA -0.060 4.294 4.340 0.023 0.000 0.208 252 L C 2.174 178.909 176.870 -0.225 0.000 1.073 252 L CA 1.928 56.592 54.840 -0.294 0.000 0.745 252 L CB -0.552 41.217 42.059 -0.482 0.000 0.894 252 L HN 0.434 nan 8.230 nan 0.000 0.432 253 F N -1.741 118.117 119.950 -0.154 0.000 2.456 253 F HA -0.037 4.503 4.527 0.022 0.000 0.298 253 F C 1.288 176.848 175.800 -0.400 0.000 1.104 253 F CA 0.221 58.055 58.000 -0.276 0.000 1.435 253 F CB -0.030 38.719 39.000 -0.418 0.000 1.078 253 F HN 0.187 nan 8.300 nan 0.000 0.546 254 H N 0.487 119.602 119.070 0.075 0.000 2.472 254 H HA 0.211 4.781 4.556 0.023 0.000 0.287 254 H C 0.051 175.376 175.328 -0.005 0.000 1.112 254 H CA -0.278 55.779 56.048 0.014 0.000 1.021 254 H CB -0.125 29.622 29.762 -0.026 0.000 1.635 254 H HN 0.170 nan 8.280 nan 0.000 0.559 255 K N 0.064 120.508 120.400 0.073 0.000 3.071 255 K HA -0.241 4.093 4.320 0.023 0.000 0.265 255 K C 1.051 177.668 176.600 0.027 0.000 1.060 255 K CA 0.572 56.886 56.287 0.046 0.000 0.767 255 K CB -1.490 31.041 32.500 0.053 0.000 1.241 255 K HN 0.745 nan 8.250 nan 0.000 0.486 256 G N -0.627 108.178 108.800 0.007 0.000 2.259 256 G HA2 -0.283 3.691 3.960 0.023 0.000 0.217 256 G HA3 -0.283 3.691 3.960 0.023 0.000 0.217 256 G C -0.065 174.826 174.900 -0.014 0.000 1.001 256 G CA 0.267 45.364 45.100 -0.004 0.000 0.627 256 G HN 0.237 nan 8.290 nan 0.000 0.501 257 K N 0.898 121.298 120.400 -0.000 0.000 2.123 257 K HA 0.768 5.102 4.320 0.023 0.000 0.259 257 K C 0.363 176.939 176.600 -0.039 0.000 0.960 257 K CA -0.001 56.277 56.287 -0.015 0.000 0.872 257 K CB 2.007 34.501 32.500 -0.011 0.000 1.079 257 K HN 0.449 nan 8.250 nan 0.000 0.440 258 A N 0.944 123.718 122.820 -0.078 0.000 2.256 258 A HA 0.411 4.744 4.320 0.023 0.000 0.318 258 A C -0.437 177.070 177.584 -0.128 0.000 1.103 258 A CA -0.478 51.493 52.037 -0.110 0.000 0.860 258 A CB 1.251 20.168 19.000 -0.139 0.000 1.182 258 A HN 0.553 nan 8.150 nan 0.000 0.501 259 S N -0.141 115.466 115.700 -0.155 0.000 2.437 259 S HA 0.364 4.848 4.470 0.023 0.000 0.305 259 S C 0.690 175.191 174.600 -0.164 0.000 1.109 259 S CA -0.570 57.490 58.200 -0.232 0.000 1.099 259 S CB 0.504 63.503 63.200 -0.336 0.000 1.004 259 S HN 0.702 nan 8.310 nan 0.000 0.475 260 I N 6.018 126.504 120.570 -0.141 0.000 2.493 260 I HA -0.030 4.154 4.170 0.023 0.000 0.254 260 I C 1.776 177.783 176.117 -0.183 0.000 1.160 260 I CA 1.289 62.517 61.300 -0.120 0.000 1.445 260 I CB -0.085 37.870 38.000 -0.075 0.000 1.086 260 I HN 0.647 nan 8.210 nan 0.000 0.433 261 V N 0.424 120.188 119.914 -0.250 0.000 2.358 261 V HA -0.244 3.890 4.120 0.023 0.000 0.246 261 V C 2.155 177.893 176.094 -0.594 0.000 1.047 261 V CA 1.932 63.985 62.300 -0.411 0.000 1.035 261 V CB -0.864 30.712 31.823 -0.412 0.000 0.658 261 V HN 0.345 nan 8.190 nan 0.000 0.452 262 D N -0.378 119.701 120.400 -0.534 0.000 2.104 262 D HA -0.223 4.431 4.640 0.023 0.000 0.194 262 D C 2.002 178.102 176.300 -0.334 0.000 0.994 262 D CA 1.543 55.221 54.000 -0.536 0.000 0.830 262 D CB -0.281 40.383 40.800 -0.227 0.000 0.959 262 D HN 0.309 nan 8.370 nan 0.000 0.452 263 M N 0.815 120.290 119.600 -0.209 0.000 2.086 263 M HA -0.048 4.446 4.480 0.023 0.000 0.261 263 M C 1.952 178.184 176.300 -0.114 0.000 1.067 263 M CA 1.414 56.646 55.300 -0.113 0.000 1.116 263 M CB -0.506 32.054 32.600 -0.067 0.000 1.348 263 M HN 0.004 nan 8.290 nan 0.000 0.407 264 A N -0.146 122.585 122.820 -0.149 0.000 1.933 264 A HA -0.152 4.182 4.320 0.023 0.000 0.218 264 A C 2.004 179.537 177.584 -0.085 0.000 1.175 264 A CA 2.005 53.981 52.037 -0.100 0.000 0.628 264 A CB -0.750 18.187 19.000 -0.104 0.000 0.814 264 A HN 0.680 nan 8.150 nan 0.000 0.444 265 N N -0.506 118.089 118.700 -0.176 0.000 2.420 265 N HA 0.063 4.817 4.740 0.023 0.000 0.185 265 N C 1.992 177.483 175.510 -0.031 0.000 1.033 265 N CA 1.054 54.052 53.050 -0.087 0.000 0.879 265 N CB -0.314 38.126 38.487 -0.078 0.000 1.071 265 N HN 0.384 nan 8.380 nan 0.000 0.437 266 A N 1.478 124.254 122.820 -0.073 0.000 2.015 266 A HA 0.098 4.432 4.320 0.023 0.000 0.219 266 A C 2.291 179.855 177.584 -0.034 0.000 1.163 266 A CA 1.522 53.568 52.037 0.016 0.000 0.646 266 A CB -0.531 18.491 19.000 0.038 0.000 0.806 266 A HN 0.323 nan 8.150 nan 0.000 0.448 267 A N -0.074 122.732 122.820 -0.023 0.000 1.978 267 A HA -0.045 4.289 4.320 0.023 0.000 0.220 267 A C 1.968 179.511 177.584 -0.069 0.000 1.170 267 A CA 1.433 53.487 52.037 0.029 0.000 0.636 267 A CB -0.530 18.550 19.000 0.134 0.000 0.810 267 A HN 0.500 nan 8.150 nan 0.000 0.448 268 L N -1.006 120.136 121.223 -0.136 0.000 2.478 268 L HA -0.016 4.338 4.340 0.023 0.000 0.223 268 L C 2.734 179.255 176.870 -0.582 0.000 1.140 268 L CA 0.475 55.076 54.840 -0.398 0.000 0.842 268 L CB -0.383 41.545 42.059 -0.217 0.000 0.953 268 L HN 0.399 nan 8.230 nan 0.000 0.452 269 A N 0.602 123.213 122.820 -0.349 0.000 2.070 269 A HA -0.064 4.270 4.320 0.023 0.000 0.220 269 A C 2.386 179.751 177.584 -0.365 0.000 1.159 269 A CA 1.400 53.246 52.037 -0.317 0.000 0.656 269 A CB -0.841 18.059 19.000 -0.166 0.000 0.800 269 A HN 0.426 nan 8.150 nan 0.000 0.453 270 G N -0.237 108.314 108.800 -0.415 0.000 2.418 270 G HA2 0.019 3.992 3.960 0.023 0.000 0.217 270 G HA3 0.019 3.992 3.960 0.023 0.000 0.217 270 G C 1.509 176.081 174.900 -0.547 0.000 1.158 270 G CA 1.145 45.995 45.100 -0.417 0.000 0.771 270 G HN 0.638 nan 8.290 nan 0.000 0.545 271 G N 0.377 108.610 108.800 -0.945 0.000 2.418 271 G HA2 -0.126 3.848 3.960 0.023 0.000 0.217 271 G HA3 -0.126 3.848 3.960 0.023 0.000 0.217 271 G C 1.779 176.307 174.900 -0.620 0.000 1.158 271 G CA 1.229 45.527 45.100 -1.337 0.000 0.771 271 G HN 0.321 nan 8.290 nan 0.000 0.545 272 V N 1.517 121.083 119.914 -0.580 0.000 2.261 272 V HA -0.113 4.021 4.120 0.023 0.000 0.246 272 V C 3.319 179.322 176.094 -0.150 0.000 1.047 272 V CA 2.076 64.168 62.300 -0.347 0.000 1.015 272 V CB -0.893 30.693 31.823 -0.395 0.000 0.642 272 V HN 0.459 nan 8.190 nan 0.000 0.446 273 A N -0.485 122.234 122.820 -0.169 0.000 1.969 273 A HA -0.154 4.180 4.320 0.023 0.000 0.218 273 A C 2.087 179.641 177.584 -0.050 0.000 1.169 273 A CA 1.749 53.737 52.037 -0.083 0.000 0.635 273 A CB -0.519 18.419 19.000 -0.104 0.000 0.810 273 A HN 0.459 nan 8.150 nan 0.000 0.445 274 I N 0.178 120.697 120.570 -0.084 0.000 3.111 274 I HA 0.034 4.218 4.170 0.023 0.000 0.272 274 I C 2.148 178.279 176.117 0.025 0.000 1.268 274 I CA 0.640 61.913 61.300 -0.044 0.000 1.467 274 I CB -0.564 37.385 38.000 -0.086 0.000 1.087 274 I HN 0.218 nan 8.210 nan 0.000 0.467 275 G N -0.277 108.572 108.800 0.082 0.000 2.529 275 G HA2 -0.321 3.653 3.960 0.023 0.000 0.219 275 G HA3 -0.321 3.653 3.960 0.023 0.000 0.219 275 G C 1.730 176.686 174.900 0.093 0.000 1.177 275 G CA 1.143 46.339 45.100 0.160 0.000 0.773 275 G HN 0.449 nan 8.290 nan 0.000 0.573 276 S N -0.409 115.326 115.700 0.058 0.000 2.368 276 S HA -0.089 4.395 4.470 0.023 0.000 0.225 276 S C 2.161 176.749 174.600 -0.021 0.000 1.030 276 S CA 1.594 59.792 58.200 -0.003 0.000 0.999 276 S CB -0.125 63.046 63.200 -0.047 0.000 0.844 276 S HN 0.719 nan 8.310 nan 0.000 0.459 277 V N -0.418 119.492 119.914 -0.008 0.000 3.276 277 V HA 0.192 4.326 4.120 0.023 0.000 0.319 277 V C 1.720 177.814 176.094 -0.001 0.000 1.427 277 V CA 0.007 62.300 62.300 -0.012 0.000 1.102 277 V CB -1.173 30.640 31.823 -0.016 0.000 1.020 277 V HN 0.665 nan 8.190 nan 0.000 0.456 278 C N 1.222 120.529 119.300 0.011 0.000 2.403 278 C HA -0.148 4.326 4.460 0.023 0.000 0.279 278 C C 2.343 177.337 174.990 0.008 0.000 1.269 278 C CA 1.731 60.757 59.018 0.014 0.000 1.774 278 C CB -2.297 25.466 27.740 0.037 0.000 1.993 278 C HN 0.889 nan 8.230 nan 0.000 0.496 279 N N 1.584 120.287 118.700 0.006 0.000 2.398 279 N HA 0.138 4.892 4.740 0.023 0.000 0.188 279 N C 1.331 176.841 175.510 0.000 0.000 1.122 279 N CA 0.808 53.859 53.050 0.002 0.000 0.866 279 N CB -0.273 38.216 38.487 0.004 0.000 0.970 279 N HN 0.792 nan 8.380 nan 0.000 0.462 280 I N -4.451 116.119 120.570 -0.001 0.000 4.592 280 I HA 0.359 4.543 4.170 0.023 0.000 0.329 280 I C 0.188 176.305 176.117 -0.001 0.000 1.309 280 I CA -0.580 60.719 61.300 -0.001 0.000 1.243 280 I CB 0.230 38.228 38.000 -0.005 0.000 1.241 280 I HN -0.098 nan 8.210 nan 0.000 0.434 281 V N 2.509 122.423 119.914 0.000 0.000 2.904 281 V HA 0.693 4.827 4.120 0.023 0.000 0.305 281 V C 1.023 177.121 176.094 0.006 0.000 1.067 281 V CA 0.023 62.325 62.300 0.003 0.000 1.044 281 V CB 1.438 33.263 31.823 0.004 0.000 1.050 281 V HN 0.343 nan 8.190 nan 0.000 0.475 282 G N 3.629 112.434 108.800 0.009 0.000 2.599 282 G HA2 0.378 4.352 3.960 0.023 0.000 0.264 282 G HA3 0.378 4.352 3.960 0.023 0.000 0.264 282 G C -1.713 173.198 174.900 0.018 0.000 1.200 282 G CA -0.411 44.695 45.100 0.010 0.000 0.896 282 G HN 0.626 nan 8.290 nan 0.000 0.536 283 P HA -0.088 nan 4.420 nan 0.000 0.217 283 P C 1.925 179.255 177.300 0.049 0.000 1.151 283 P CA 0.659 63.773 63.100 0.023 0.000 0.828 283 P CB 0.125 31.826 31.700 0.001 0.000 0.788 284 V N 0.655 120.591 119.914 0.038 0.000 2.358 284 V HA -0.111 4.023 4.120 0.023 0.000 0.246 284 V C 2.908 179.068 176.094 0.110 0.000 1.047 284 V CA 2.340 64.681 62.300 0.068 0.000 1.035 284 V CB -1.954 29.888 31.823 0.032 0.000 0.658 284 V HN 0.153 nan 8.190 nan 0.000 0.452 285 G N -0.114 108.725 108.800 0.064 0.000 2.440 285 G HA2 -0.247 3.727 3.960 0.023 0.000 0.218 285 G HA3 -0.247 3.727 3.960 0.023 0.000 0.218 285 G C 1.778 176.707 174.900 0.049 0.000 1.154 285 G CA 1.177 46.306 45.100 0.049 0.000 0.767 285 G HN 0.603 nan 8.290 nan 0.000 0.552 286 A N 0.389 123.242 122.820 0.055 0.000 1.877 286 A HA 0.027 4.361 4.320 0.023 0.000 0.216 286 A C 2.207 179.826 177.584 0.057 0.000 1.186 286 A CA 1.610 53.670 52.037 0.038 0.000 0.620 286 A CB -0.625 18.396 19.000 0.034 0.000 0.822 286 A HN 0.421 nan 8.150 nan 0.000 0.443 287 F N 0.553 120.481 119.950 -0.036 0.000 2.126 287 F HA -0.185 4.354 4.527 0.021 0.000 0.299 287 F C 2.234 178.017 175.800 -0.028 0.000 1.096 287 F CA 2.022 60.003 58.000 -0.032 0.000 1.255 287 F CB -0.058 38.931 39.000 -0.017 0.000 0.997 287 F HN 0.049 nan 8.300 nan 0.000 0.479 288 V N 0.707 120.642 119.914 0.035 0.000 2.358 288 V HA -0.307 3.827 4.120 0.023 0.000 0.246 288 V C 2.310 178.341 176.094 -0.104 0.000 1.047 288 V CA 2.001 64.268 62.300 -0.054 0.000 1.035 288 V CB -0.577 31.265 31.823 0.032 0.000 0.658 288 V HN 0.365 nan 8.190 nan 0.000 0.452 289 I N 0.789 121.316 120.570 -0.071 0.000 2.208 289 I HA -0.197 3.987 4.170 0.023 0.000 0.245 289 I C 2.579 178.615 176.117 -0.134 0.000 1.097 289 I CA 1.722 62.974 61.300 -0.079 0.000 1.363 289 I CB -0.894 37.074 38.000 -0.052 0.000 1.051 289 I HN 0.408 nan 8.210 nan 0.000 0.413 290 G N 1.074 109.761 108.800 -0.189 0.000 2.459 290 G HA2 -0.219 3.755 3.960 0.023 0.000 0.217 290 G HA3 -0.219 3.755 3.960 0.023 0.000 0.217 290 G C 1.683 176.427 174.900 -0.261 0.000 1.183 290 G CA 0.613 45.562 45.100 -0.251 0.000 0.776 290 G HN 0.267 nan 8.290 nan 0.000 0.552 291 L N -0.055 120.963 121.223 -0.342 0.000 2.013 291 L HA -0.128 4.226 4.340 0.023 0.000 0.212 291 L C 2.970 179.755 176.870 -0.142 0.000 1.073 291 L CA 0.920 55.598 54.840 -0.269 0.000 0.753 291 L CB -0.457 41.425 42.059 -0.296 0.000 0.890 291 L HN 0.203 nan 8.230 nan 0.000 0.432 292 L N -0.834 120.317 121.223 -0.119 0.000 2.093 292 L HA -0.112 4.242 4.340 0.023 0.000 0.208 292 L C 2.696 179.527 176.870 -0.065 0.000 1.085 292 L CA 1.265 56.063 54.840 -0.071 0.000 0.755 292 L CB -1.161 40.864 42.059 -0.056 0.000 0.904 292 L HN 0.317 nan 8.230 nan 0.000 0.435 293 G N -0.121 108.623 108.800 -0.093 0.000 2.421 293 G HA2 -0.196 3.778 3.960 0.023 0.000 0.216 293 G HA3 -0.196 3.778 3.960 0.023 0.000 0.216 293 G C 1.607 176.460 174.900 -0.080 0.000 1.171 293 G CA 0.752 45.794 45.100 -0.097 0.000 0.775 293 G HN 0.471 nan 8.290 nan 0.000 0.543 294 G N 1.104 109.852 108.800 -0.087 0.000 2.418 294 G HA2 0.036 4.010 3.960 0.023 0.000 0.217 294 G HA3 0.036 4.010 3.960 0.023 0.000 0.217 294 G C 2.068 176.977 174.900 0.015 0.000 1.158 294 G CA 1.618 46.693 45.100 -0.042 0.000 0.771 294 G HN 0.658 nan 8.290 nan 0.000 0.545 295 A N 1.505 124.331 122.820 0.010 0.000 1.865 295 A HA -0.077 4.257 4.320 0.023 0.000 0.217 295 A C 2.465 180.100 177.584 0.086 0.000 1.191 295 A CA 1.853 53.925 52.037 0.059 0.000 0.623 295 A CB -0.550 18.469 19.000 0.032 0.000 0.826 295 A HN 0.774 nan 8.150 nan 0.000 0.444 296 I N -3.210 117.381 120.570 0.035 0.000 2.394 296 I HA -0.101 4.083 4.170 0.023 0.000 0.251 296 I C 2.322 178.458 176.117 0.032 0.000 1.136 296 I CA 1.828 63.143 61.300 0.025 0.000 1.425 296 I CB -0.510 37.480 38.000 -0.016 0.000 1.079 296 I HN 0.221 nan 8.210 nan 0.000 0.425 297 S N 1.262 116.985 115.700 0.038 0.000 2.356 297 S HA -0.103 4.381 4.470 0.023 0.000 0.223 297 S C 2.037 176.777 174.600 0.234 0.000 1.032 297 S CA 1.670 59.920 58.200 0.083 0.000 1.005 297 S CB -0.421 62.832 63.200 0.089 0.000 0.867 297 S HN 0.386 nan 8.310 nan 0.000 0.449 298 V N 1.477 121.527 119.914 0.227 0.000 2.343 298 V HA -0.121 4.013 4.120 0.023 0.000 0.247 298 V C 2.447 178.686 176.094 0.242 0.000 1.051 298 V CA 1.732 64.198 62.300 0.276 0.000 1.036 298 V CB -0.739 31.238 31.823 0.257 0.000 0.654 298 V HN 0.403 nan 8.190 nan 0.000 0.451 299 V N 1.013 121.060 119.914 0.222 0.000 2.332 299 V HA -0.231 3.903 4.120 0.023 0.000 0.248 299 V C 2.628 178.810 176.094 0.147 0.000 1.055 299 V CA 2.233 64.659 62.300 0.209 0.000 1.038 299 V CB -1.491 30.426 31.823 0.158 0.000 0.651 299 V HN 0.621 nan 8.190 nan 0.000 0.450 300 G N -0.720 108.120 108.800 0.066 0.000 2.459 300 G HA2 -0.272 3.702 3.960 0.023 0.000 0.217 300 G HA3 -0.272 3.702 3.960 0.023 0.000 0.217 300 G C 1.475 176.330 174.900 -0.075 0.000 1.183 300 G CA 1.048 46.123 45.100 -0.042 0.000 0.776 300 G HN 0.450 nan 8.290 nan 0.000 0.552 301 F N 0.338 120.281 119.950 -0.011 0.000 2.134 301 F HA -0.033 4.508 4.527 0.023 0.000 0.299 301 F C 2.858 178.600 175.800 -0.098 0.000 1.097 301 F CA 0.962 58.943 58.000 -0.032 0.000 1.264 301 F CB -0.312 38.675 39.000 -0.023 0.000 1.001 301 F HN -0.007 nan 8.300 nan 0.000 0.479 302 V N -1.661 118.227 119.914 -0.043 0.000 2.446 302 V HA -0.184 3.950 4.120 0.023 0.000 0.244 302 V C 1.631 177.341 176.094 -0.641 0.000 1.039 302 V CA 1.650 63.671 62.300 -0.465 0.000 1.045 302 V CB -0.465 30.779 31.823 -0.966 0.000 0.681 302 V HN 0.176 nan 8.190 nan 0.000 0.459 303 F N -1.305 118.576 119.950 -0.116 0.000 2.537 303 F HA 0.335 4.876 4.527 0.024 0.000 0.277 303 F C 1.908 177.672 175.800 -0.060 0.000 1.013 303 F CA 0.275 58.205 58.000 -0.116 0.000 1.332 303 F CB -0.294 38.597 39.000 -0.181 0.000 1.108 303 F HN -0.073 nan 8.300 nan 0.000 0.679 304 I N 0.078 120.729 120.570 0.135 0.000 2.233 304 I HA -0.225 3.959 4.170 0.023 0.000 0.243 304 I C 2.530 178.681 176.117 0.058 0.000 1.093 304 I CA 1.269 62.625 61.300 0.093 0.000 1.380 304 I CB -0.502 37.558 38.000 0.099 0.000 1.067 304 I HN 0.196 nan 8.210 nan 0.000 0.413 305 Q N 1.302 121.114 119.800 0.020 0.000 2.061 305 Q HA -0.201 4.153 4.340 0.023 0.000 0.204 305 Q C -0.556 175.452 176.000 0.014 0.000 0.984 305 Q CA 2.202 58.005 55.803 -0.001 0.000 0.846 305 Q CB -0.801 27.903 28.738 -0.056 0.000 0.902 305 Q HN 0.294 nan 8.270 nan 0.000 0.421 306 P HA -0.176 nan 4.420 nan 0.000 0.216 306 P C 1.262 178.576 177.300 0.024 0.000 1.150 306 P CA 1.338 64.450 63.100 0.019 0.000 0.837 306 P CB -0.184 31.521 31.700 0.009 0.000 0.786 307 M N -1.213 118.406 119.600 0.033 0.000 2.117 307 M HA -0.135 4.359 4.480 0.023 0.000 0.262 307 M C 1.857 178.168 176.300 0.018 0.000 1.065 307 M CA 1.770 57.088 55.300 0.031 0.000 1.114 307 M CB -0.579 32.047 32.600 0.042 0.000 1.361 307 M HN -0.116 nan 8.290 nan 0.000 0.408 308 L N -0.280 120.951 121.223 0.013 0.000 2.083 308 L HA -0.214 4.140 4.340 0.023 0.000 0.209 308 L C 2.324 179.193 176.870 -0.002 0.000 1.083 308 L CA 1.284 56.121 54.840 -0.005 0.000 0.752 308 L CB -0.593 41.448 42.059 -0.031 0.000 0.899 308 L HN 0.365 nan 8.230 nan 0.000 0.433 309 E N -0.265 119.940 120.200 0.008 0.000 2.028 309 E HA -0.189 4.175 4.350 0.023 0.000 0.191 309 E C 2.333 178.942 176.600 0.014 0.000 0.988 309 E CA 1.747 58.155 56.400 0.014 0.000 0.799 309 E CB 0.005 29.719 29.700 0.022 0.000 0.755 309 E HN 0.536 nan 8.360 nan 0.000 0.447 310 S N 0.457 116.165 115.700 0.015 0.000 2.406 310 S HA -0.016 4.467 4.470 0.023 0.000 0.224 310 S C 1.824 176.430 174.600 0.010 0.000 1.030 310 S CA 0.699 58.907 58.200 0.014 0.000 0.958 310 S CB 0.054 63.263 63.200 0.016 0.000 0.811 310 S HN -0.042 nan 8.310 nan 0.000 0.489 311 K N 1.359 121.764 120.400 0.009 0.000 2.276 311 K HA 0.480 4.813 4.320 0.023 0.000 0.198 311 K C 1.703 178.305 176.600 0.002 0.000 1.052 311 K CA 0.827 57.118 56.287 0.006 0.000 0.984 311 K CB -0.080 32.425 32.500 0.007 0.000 0.836 311 K HN 0.427 nan 8.250 nan 0.000 0.490 312 A N 0.116 122.936 122.820 -0.001 0.000 2.431 312 A HA 0.159 4.492 4.320 0.023 0.000 0.239 312 A C -0.355 177.225 177.584 -0.007 0.000 1.230 312 A CA -0.194 51.840 52.037 -0.006 0.000 0.928 312 A CB 0.150 19.142 19.000 -0.013 0.000 1.006 312 A HN 0.059 nan 8.150 nan 0.000 0.520 313 K N 0.736 121.135 120.400 -0.001 0.000 3.012 313 K HA -0.141 4.193 4.320 0.023 0.000 0.259 313 K C -0.621 175.979 176.600 -0.000 0.000 0.989 313 K CA 1.307 57.596 56.287 0.002 0.000 0.728 313 K CB -2.850 29.650 32.500 0.000 0.000 1.260 313 K HN 0.488 nan 8.250 nan 0.000 0.480 314 T N 1.688 116.240 114.554 -0.004 0.000 2.756 314 T HA 0.495 4.859 4.350 0.023 0.000 0.290 314 T C 0.515 175.217 174.700 0.002 0.000 0.985 314 T CA -0.724 61.370 62.100 -0.011 0.000 0.955 314 T CB 1.148 69.996 68.868 -0.034 0.000 0.930 314 T HN 0.017 nan 8.240 nan 0.000 0.451 315 I N 3.235 123.817 120.570 0.020 0.000 2.392 315 I HA 0.443 4.626 4.170 0.023 0.000 0.295 315 I C 0.075 176.226 176.117 0.058 0.000 0.985 315 I CA -0.727 60.603 61.300 0.050 0.000 1.221 315 I CB 1.527 39.576 38.000 0.082 0.000 1.366 315 I HN 0.590 nan 8.210 nan 0.000 0.467 316 D N 3.868 124.311 120.400 0.073 0.000 2.330 316 D HA 0.225 4.879 4.640 0.023 0.000 0.249 316 D C 0.771 177.153 176.300 0.137 0.000 1.306 316 D CA -0.264 53.787 54.000 0.084 0.000 0.956 316 D CB 1.103 41.925 40.800 0.037 0.000 1.261 316 D HN 0.477 nan 8.370 nan 0.000 0.544 317 T N 1.105 115.772 114.554 0.189 0.000 2.635 317 T HA -0.153 4.211 4.350 0.023 0.000 0.267 317 T C 1.602 176.512 174.700 0.350 0.000 1.040 317 T CA 1.305 63.554 62.100 0.248 0.000 1.156 317 T CB -0.074 68.963 68.868 0.282 0.000 0.863 317 T HN 0.570 nan 8.240 nan 0.000 0.430 318 C N 1.039 120.538 119.300 0.332 0.000 2.754 318 C HA 0.561 5.035 4.460 0.023 0.000 0.276 318 C C 1.842 176.990 174.990 0.264 0.000 1.264 318 C CA -0.783 58.436 59.018 0.335 0.000 1.700 318 C CB -1.254 26.703 27.740 0.361 0.000 1.885 318 C HN 0.855 nan 8.230 nan 0.000 0.607 319 G N 1.829 110.722 108.800 0.156 0.000 2.323 319 G HA2 -0.252 3.722 3.960 0.023 0.000 0.292 319 G HA3 -0.252 3.722 3.960 0.023 0.000 0.292 319 G C 0.708 175.559 174.900 -0.082 0.000 1.040 319 G CA 0.754 45.785 45.100 -0.115 0.000 0.942 319 G HN 1.016 nan 8.290 nan 0.000 0.506 320 V N -3.196 116.783 119.914 0.107 0.000 2.759 320 V HA -0.130 4.004 4.120 0.023 0.000 0.256 320 V C 2.077 178.236 176.094 0.108 0.000 1.080 320 V CA 2.449 64.886 62.300 0.228 0.000 1.101 320 V CB -0.506 31.497 31.823 0.301 0.000 0.698 320 V HN 0.668 nan 8.190 nan 0.000 0.477 321 H N 1.496 120.499 119.070 -0.111 0.000 2.387 321 H HA -0.119 4.450 4.556 0.023 0.000 0.299 321 H C 2.003 177.224 175.328 -0.178 0.000 1.090 321 H CA 1.931 57.861 56.048 -0.197 0.000 1.332 321 H CB 0.205 29.849 29.762 -0.197 0.000 1.386 321 H HN 0.511 nan 8.280 nan 0.000 0.516 322 N N 0.663 119.160 118.700 -0.338 0.000 2.300 322 N HA -0.103 4.651 4.740 0.023 0.000 0.179 322 N C 2.085 177.454 175.510 -0.234 0.000 1.016 322 N CA 0.510 53.301 53.050 -0.432 0.000 0.876 322 N CB -0.143 37.780 38.487 -0.939 0.000 0.979 322 N HN 0.319 nan 8.380 nan 0.000 0.432 323 L N 0.499 121.628 121.223 -0.158 0.000 2.130 323 L HA 0.097 4.451 4.340 0.023 0.000 0.200 323 L C 1.868 178.587 176.870 -0.252 0.000 1.075 323 L CA 1.702 56.440 54.840 -0.170 0.000 0.768 323 L CB -0.598 41.350 42.059 -0.184 0.000 0.933 323 L HN 0.124 nan 8.230 nan 0.000 0.451 324 H N -1.346 117.773 119.070 0.082 0.000 2.516 324 H HA 0.294 4.862 4.556 0.020 0.000 0.284 324 H C 1.837 177.235 175.328 0.117 0.000 0.999 324 H CA 0.779 56.931 56.048 0.173 0.000 1.303 324 H CB -0.100 29.848 29.762 0.310 0.000 1.452 324 H HN 0.445 nan 8.280 nan 0.000 0.530 325 G N 1.446 110.286 108.800 0.067 0.000 2.547 325 G HA2 -0.129 3.845 3.960 0.023 0.000 0.214 325 G HA3 -0.129 3.845 3.960 0.023 0.000 0.214 325 G C 1.771 176.699 174.900 0.047 0.000 1.254 325 G CA 0.348 45.413 45.100 -0.058 0.000 0.817 325 G HN 0.150 nan 8.290 nan 0.000 0.551 326 L N 1.111 122.224 121.223 -0.183 0.000 2.027 326 L HA -0.017 4.337 4.340 0.023 0.000 0.206 326 L C -0.025 176.843 176.870 -0.004 0.000 1.074 326 L CA 1.012 55.795 54.840 -0.095 0.000 0.745 326 L CB -1.113 40.810 42.059 -0.227 0.000 0.898 326 L HN 0.210 nan 8.230 nan 0.000 0.433 327 P HA -0.108 nan 4.420 nan 0.000 0.220 327 P C 1.566 178.894 177.300 0.048 0.000 1.148 327 P CA 1.512 64.600 63.100 -0.020 0.000 0.803 327 P CB -0.152 31.497 31.700 -0.086 0.000 0.782 328 G N 0.108 108.981 108.800 0.121 0.000 2.433 328 G HA2 -0.225 3.749 3.960 0.023 0.000 0.216 328 G HA3 -0.225 3.749 3.960 0.023 0.000 0.216 328 G C 1.473 176.522 174.900 0.248 0.000 1.186 328 G CA 0.530 45.767 45.100 0.229 0.000 0.779 328 G HN 0.217 nan 8.290 nan 0.000 0.543 329 L N -0.235 121.155 121.223 0.279 0.000 2.042 329 L HA -0.062 4.292 4.340 0.023 0.000 0.210 329 L C 2.726 179.811 176.870 0.358 0.000 1.076 329 L CA 0.609 55.663 54.840 0.357 0.000 0.749 329 L CB -0.486 41.779 42.059 0.345 0.000 0.893 329 L HN 0.236 nan 8.230 nan 0.000 0.432 330 L N 0.371 121.706 121.223 0.187 0.000 2.013 330 L HA -0.141 4.213 4.340 0.023 0.000 0.212 330 L C 2.367 179.323 176.870 0.144 0.000 1.073 330 L CA 2.267 57.184 54.840 0.129 0.000 0.753 330 L CB -1.109 40.973 42.059 0.038 0.000 0.890 330 L HN 0.156 nan 8.230 nan 0.000 0.432 331 G N -1.171 107.698 108.800 0.115 0.000 2.459 331 G HA2 -0.245 3.729 3.960 0.023 0.000 0.217 331 G HA3 -0.245 3.729 3.960 0.023 0.000 0.217 331 G C 1.522 176.464 174.900 0.070 0.000 1.183 331 G CA 0.664 45.813 45.100 0.081 0.000 0.776 331 G HN 0.619 nan 8.290 nan 0.000 0.552 332 G N 0.201 109.059 108.800 0.097 0.000 2.440 332 G HA2 -0.151 3.823 3.960 0.023 0.000 0.218 332 G HA3 -0.151 3.823 3.960 0.023 0.000 0.218 332 G C 1.641 176.484 174.900 -0.095 0.000 1.154 332 G CA 0.765 45.850 45.100 -0.026 0.000 0.767 332 G HN 0.366 nan 8.290 nan 0.000 0.552 333 F N 1.840 121.792 119.950 0.003 0.000 2.259 333 F HA -0.038 4.502 4.527 0.022 0.000 0.298 333 F C 3.127 178.917 175.800 -0.017 0.000 1.088 333 F CA 1.355 59.353 58.000 -0.002 0.000 1.358 333 F CB -0.090 38.918 39.000 0.013 0.000 1.040 333 F HN 0.260 nan 8.300 nan 0.000 0.505 334 S N 0.352 116.140 115.700 0.146 0.000 2.399 334 S HA -0.212 4.272 4.470 0.023 0.000 0.231 334 S C 2.249 176.859 174.600 0.015 0.000 1.022 334 S CA 0.890 59.130 58.200 0.067 0.000 0.983 334 S CB -0.846 62.379 63.200 0.041 0.000 0.803 334 S HN 0.251 nan 8.310 nan 0.000 0.480 335 A N 1.901 124.703 122.820 -0.029 0.000 1.940 335 A HA 0.063 4.396 4.320 0.023 0.000 0.219 335 A C 2.194 179.739 177.584 -0.065 0.000 1.176 335 A CA 1.501 53.492 52.037 -0.075 0.000 0.631 335 A CB -0.829 18.075 19.000 -0.160 0.000 0.814 335 A HN 0.637 nan 8.150 nan 0.000 0.446 336 I N -0.439 120.097 120.570 -0.056 0.000 2.315 336 I HA -0.239 3.945 4.170 0.023 0.000 0.248 336 I C 2.160 178.277 176.117 -0.000 0.000 1.117 336 I CA 1.036 62.315 61.300 -0.034 0.000 1.404 336 I CB -0.304 37.682 38.000 -0.023 0.000 1.071 336 I HN 0.270 nan 8.210 nan 0.000 0.419 337 L N -0.006 121.229 121.223 0.020 0.000 2.217 337 L HA -0.117 4.237 4.340 0.023 0.000 0.211 337 L C 2.256 179.130 176.870 0.007 0.000 1.107 337 L CA 1.195 56.048 54.840 0.021 0.000 0.783 337 L CB -0.239 41.839 42.059 0.032 0.000 0.919 337 L HN 0.234 nan 8.230 nan 0.000 0.442 338 I N -1.591 118.978 120.570 -0.002 0.000 3.081 338 I HA -0.011 4.173 4.170 0.023 0.000 0.274 338 I C 0.319 176.428 176.117 -0.012 0.000 1.178 338 I CA 0.213 61.509 61.300 -0.007 0.000 1.460 338 I CB 0.739 38.734 38.000 -0.009 0.000 1.137 338 I HN -0.156 nan 8.210 nan 0.000 0.443 339 V N 4.062 123.963 119.914 -0.022 0.000 2.313 339 V HA 0.289 4.423 4.120 0.023 0.000 0.278 339 V C -2.280 173.802 176.094 -0.019 0.000 1.017 339 V CA -1.722 60.564 62.300 -0.024 0.000 0.823 339 V CB 0.557 32.357 31.823 -0.039 0.000 1.010 339 V HN 0.033 nan 8.190 nan 0.000 0.443 340 P HA 0.220 nan 4.420 nan 0.000 0.267 340 P C 0.956 178.251 177.300 -0.007 0.000 1.205 340 P CA 1.082 64.179 63.100 -0.006 0.000 0.765 340 P CB 1.114 32.813 31.700 -0.002 0.000 0.828 341 G N 3.309 112.106 108.800 -0.006 0.000 2.194 341 G HA2 -0.289 3.684 3.960 0.023 0.000 0.236 341 G HA3 -0.289 3.684 3.960 0.023 0.000 0.236 341 G C 0.575 175.471 174.900 -0.007 0.000 0.987 341 G CA 0.236 45.334 45.100 -0.004 0.000 0.635 341 G HN 0.635 nan 8.290 nan 0.000 0.520 342 I N -1.170 119.390 120.570 -0.017 0.000 3.684 342 I HA 0.667 4.851 4.170 0.023 0.000 0.304 342 I C 2.312 178.415 176.117 -0.024 0.000 1.278 342 I CA 0.957 62.244 61.300 -0.021 0.000 1.272 342 I CB -0.157 37.816 38.000 -0.045 0.000 1.029 342 I HN 0.185 nan 8.210 nan 0.000 0.458 343 A N 1.762 124.570 122.820 -0.021 0.000 1.903 343 A HA -0.161 4.173 4.320 0.023 0.000 0.219 343 A C 2.361 179.936 177.584 -0.017 0.000 1.191 343 A CA 2.551 54.573 52.037 -0.024 0.000 0.638 343 A CB -1.104 17.893 19.000 -0.004 0.000 0.823 343 A HN 0.372 nan 8.150 nan 0.000 0.451 344 V N -0.477 119.436 119.914 -0.002 0.000 2.307 344 V HA -0.205 3.929 4.120 0.023 0.000 0.245 344 V C 3.054 179.157 176.094 0.015 0.000 1.045 344 V CA 1.987 64.290 62.300 0.004 0.000 1.024 344 V CB -1.247 30.579 31.823 0.004 0.000 0.651 344 V HN 0.638 nan 8.190 nan 0.000 0.449 345 A N -0.713 122.125 122.820 0.031 0.000 1.930 345 A HA -0.271 4.063 4.320 0.023 0.000 0.217 345 A C 2.163 179.851 177.584 0.174 0.000 1.175 345 A CA 2.089 54.171 52.037 0.074 0.000 0.627 345 A CB -0.493 18.556 19.000 0.083 0.000 0.815 345 A HN 0.537 nan 8.150 nan 0.000 0.443 346 Q N -0.814 119.056 119.800 0.117 0.000 2.046 346 Q HA -0.090 4.264 4.340 0.023 0.000 0.200 346 Q C 1.811 177.854 176.000 0.072 0.000 0.975 346 Q CA 1.369 57.230 55.803 0.098 0.000 0.836 346 Q CB -0.368 28.280 28.738 -0.150 0.000 0.896 346 Q HN 0.423 nan 8.270 nan 0.000 0.428 347 L N -0.106 121.091 121.223 -0.043 0.000 2.083 347 L HA -0.146 4.208 4.340 0.023 0.000 0.209 347 L C 2.216 179.085 176.870 -0.002 0.000 1.083 347 L CA 2.042 56.840 54.840 -0.070 0.000 0.752 347 L CB -1.276 40.756 42.059 -0.046 0.000 0.899 347 L HN 0.283 nan 8.230 nan 0.000 0.433 348 T N -1.040 113.522 114.554 0.014 0.000 2.777 348 T HA -0.111 4.253 4.350 0.023 0.000 0.266 348 T C 1.810 176.488 174.700 -0.038 0.000 1.040 348 T CA 1.246 63.340 62.100 -0.010 0.000 1.141 348 T CB -0.646 68.209 68.868 -0.023 0.000 0.868 348 T HN 0.502 nan 8.240 nan 0.000 0.444 349 G N 1.201 109.983 108.800 -0.031 0.000 2.418 349 G HA2 -0.123 3.851 3.960 0.023 0.000 0.217 349 G HA3 -0.123 3.851 3.960 0.023 0.000 0.217 349 G C 1.537 176.387 174.900 -0.084 0.000 1.158 349 G CA 0.455 45.395 45.100 -0.266 0.000 0.771 349 G HN 0.480 nan 8.290 nan 0.000 0.545 350 I N 1.263 121.913 120.570 0.134 0.000 2.179 350 I HA -0.088 4.096 4.170 0.023 0.000 0.242 350 I C 3.107 179.261 176.117 0.063 0.000 1.088 350 I CA 1.031 62.405 61.300 0.124 0.000 1.357 350 I CB -0.505 37.523 38.000 0.047 0.000 1.051 350 I HN 0.239 nan 8.210 nan 0.000 0.409 351 G N 1.273 110.090 108.800 0.028 0.000 2.446 351 G HA2 -0.237 3.737 3.960 0.023 0.000 0.217 351 G HA3 -0.237 3.737 3.960 0.023 0.000 0.217 351 G C 1.692 176.596 174.900 0.008 0.000 1.168 351 G CA 0.881 45.990 45.100 0.015 0.000 0.771 351 G HN 0.326 nan 8.290 nan 0.000 0.551 352 I N 0.721 121.279 120.570 -0.020 0.000 2.179 352 I HA -0.179 4.005 4.170 0.023 0.000 0.242 352 I C 3.037 179.171 176.117 0.030 0.000 1.088 352 I CA 1.561 62.844 61.300 -0.027 0.000 1.357 352 I CB -0.605 37.338 38.000 -0.095 0.000 1.051 352 I HN 0.113 nan 8.210 nan 0.000 0.409 353 T N 1.433 116.014 114.554 0.046 0.000 2.652 353 T HA -0.173 4.191 4.350 0.023 0.000 0.267 353 T C 1.959 176.808 174.700 0.248 0.000 1.039 353 T CA 1.409 63.617 62.100 0.179 0.000 1.153 353 T CB -0.412 68.575 68.868 0.198 0.000 0.863 353 T HN 0.235 nan 8.240 nan 0.000 0.428 354 L N 0.602 121.906 121.223 0.136 0.000 2.046 354 L HA -0.109 4.245 4.340 0.023 0.000 0.208 354 L C 3.068 179.967 176.870 0.049 0.000 1.077 354 L CA 1.244 56.114 54.840 0.051 0.000 0.747 354 L CB -0.721 41.297 42.059 -0.068 0.000 0.896 354 L HN 0.262 nan 8.230 nan 0.000 0.432 355 A N 0.193 123.043 122.820 0.050 0.000 1.858 355 A HA -0.184 4.150 4.320 0.023 0.000 0.216 355 A C 2.240 179.873 177.584 0.081 0.000 1.190 355 A CA 1.509 53.571 52.037 0.042 0.000 0.617 355 A CB -0.768 18.247 19.000 0.026 0.000 0.827 355 A HN 0.348 nan 8.150 nan 0.000 0.443 356 L N -0.899 120.410 121.223 0.143 0.000 2.083 356 L HA -0.191 4.163 4.340 0.023 0.000 0.209 356 L C 3.120 180.174 176.870 0.306 0.000 1.083 356 L CA 0.980 55.956 54.840 0.227 0.000 0.752 356 L CB -0.593 41.630 42.059 0.274 0.000 0.899 356 L HN 0.473 nan 8.230 nan 0.000 0.433 357 A N 0.265 123.256 122.820 0.285 0.000 1.858 357 A HA -0.178 4.156 4.320 0.023 0.000 0.216 357 A C 2.227 179.801 177.584 -0.016 0.000 1.190 357 A CA 1.525 53.601 52.037 0.065 0.000 0.617 357 A CB -0.683 18.310 19.000 -0.011 0.000 0.827 357 A HN 0.333 nan 8.150 nan 0.000 0.443 358 L N -0.776 120.451 121.223 0.007 0.000 2.044 358 L HA -0.119 4.235 4.340 0.023 0.000 0.205 358 L C 2.512 179.322 176.870 -0.101 0.000 1.075 358 L CA 1.175 55.986 54.840 -0.049 0.000 0.747 358 L CB -0.453 41.598 42.059 -0.014 0.000 0.903 358 L HN 0.363 nan 8.230 nan 0.000 0.435 359 I N -0.318 120.225 120.570 -0.045 0.000 2.179 359 I HA -0.199 3.985 4.170 0.023 0.000 0.242 359 I C 2.638 178.706 176.117 -0.082 0.000 1.088 359 I CA 1.492 62.764 61.300 -0.046 0.000 1.357 359 I CB -0.909 37.092 38.000 0.001 0.000 1.051 359 I HN 0.265 nan 8.210 nan 0.000 0.409 360 G N 0.471 109.253 108.800 -0.030 0.000 2.440 360 G HA2 -0.203 3.771 3.960 0.023 0.000 0.218 360 G HA3 -0.203 3.771 3.960 0.023 0.000 0.218 360 G C 1.727 176.336 174.900 -0.484 0.000 1.154 360 G CA 0.894 45.997 45.100 0.005 0.000 0.767 360 G HN 0.505 nan 8.290 nan 0.000 0.552 361 G N 0.331 108.521 108.800 -1.017 0.000 2.421 361 G HA2 -0.148 3.826 3.960 0.023 0.000 0.216 361 G HA3 -0.148 3.826 3.960 0.023 0.000 0.216 361 G C 1.791 176.350 174.900 -0.568 0.000 1.171 361 G CA 1.204 45.481 45.100 -1.371 0.000 0.775 361 G HN 0.317 nan 8.290 nan 0.000 0.543 362 V N 1.105 120.818 119.914 -0.335 0.000 2.343 362 V HA -0.160 3.974 4.120 0.023 0.000 0.247 362 V C 2.808 178.803 176.094 -0.165 0.000 1.051 362 V CA 1.610 63.795 62.300 -0.192 0.000 1.036 362 V CB -0.363 31.384 31.823 -0.127 0.000 0.654 362 V HN 0.398 nan 8.190 nan 0.000 0.451 363 I N 0.316 120.785 120.570 -0.169 0.000 2.179 363 I HA -0.242 3.942 4.170 0.023 0.000 0.242 363 I C 2.674 178.676 176.117 -0.192 0.000 1.088 363 I CA 1.533 62.743 61.300 -0.149 0.000 1.357 363 I CB -0.625 37.305 38.000 -0.118 0.000 1.051 363 I HN 0.285 nan 8.210 nan 0.000 0.409 364 A N 0.922 123.629 122.820 -0.189 0.000 1.908 364 A HA -0.157 4.176 4.320 0.023 0.000 0.218 364 A C 2.438 180.013 177.584 -0.016 0.000 1.181 364 A CA 2.021 53.996 52.037 -0.104 0.000 0.627 364 A CB -1.498 17.625 19.000 0.206 0.000 0.818 364 A HN 0.477 nan 8.150 nan 0.000 0.445 365 G N -0.637 108.124 108.800 -0.064 0.000 2.418 365 G HA2 0.006 3.980 3.960 0.023 0.000 0.217 365 G HA3 0.006 3.980 3.960 0.023 0.000 0.217 365 G C 1.734 176.612 174.900 -0.037 0.000 1.158 365 G CA 1.444 46.523 45.100 -0.036 0.000 0.771 365 G HN 0.821 nan 8.290 nan 0.000 0.545 366 A N 0.366 123.145 122.820 -0.067 0.000 1.930 366 A HA 0.157 4.491 4.320 0.023 0.000 0.217 366 A C 2.432 179.988 177.584 -0.046 0.000 1.175 366 A CA 1.138 53.141 52.037 -0.057 0.000 0.627 366 A CB -0.325 18.634 19.000 -0.068 0.000 0.815 366 A HN 0.357 nan 8.150 nan 0.000 0.443 367 L N -0.717 120.457 121.223 -0.081 0.000 2.027 367 L HA -0.134 4.220 4.340 0.023 0.000 0.206 367 L C 2.448 179.366 176.870 0.080 0.000 1.074 367 L CA 1.164 55.967 54.840 -0.062 0.000 0.745 367 L CB -0.474 41.407 42.059 -0.295 0.000 0.898 367 L HN 0.346 nan 8.230 nan 0.000 0.433 368 I N -0.127 120.524 120.570 0.135 0.000 2.226 368 I HA -0.324 3.860 4.170 0.023 0.000 0.245 368 I C 2.639 178.791 176.117 0.058 0.000 1.100 368 I CA 1.307 62.697 61.300 0.149 0.000 1.374 368 I CB -0.291 37.779 38.000 0.116 0.000 1.057 368 I HN 0.229 nan 8.210 nan 0.000 0.413 369 K N 1.142 121.555 120.400 0.022 0.000 2.211 369 K HA -0.171 4.163 4.320 0.023 0.000 0.204 369 K C 2.013 178.625 176.600 0.020 0.000 1.047 369 K CA 1.202 57.490 56.287 0.001 0.000 0.935 369 K CB -0.080 32.411 32.500 -0.014 0.000 0.728 369 K HN 0.329 nan 8.250 nan 0.000 0.452 370 L N 0.308 121.554 121.223 0.038 0.000 2.362 370 L HA -0.102 4.252 4.340 0.023 0.000 0.219 370 L C 2.070 178.984 176.870 0.073 0.000 1.134 370 L CA 1.381 56.249 54.840 0.046 0.000 0.807 370 L CB -0.476 41.610 42.059 0.045 0.000 0.927 370 L HN 0.311 nan 8.230 nan 0.000 0.447 371 T N -3.132 111.490 114.554 0.113 0.000 3.122 371 T HA 0.492 4.856 4.350 0.023 0.000 0.250 371 T C 0.788 175.612 174.700 0.206 0.000 1.067 371 T CA 0.171 62.385 62.100 0.190 0.000 0.966 371 T CB 0.323 69.394 68.868 0.338 0.000 1.002 371 T HN 0.453 nan 8.240 nan 0.000 0.542 372 G N -0.232 108.627 108.800 0.099 0.000 2.434 372 G HA2 0.248 4.222 3.960 0.023 0.000 0.671 372 G HA3 0.248 4.222 3.960 0.023 0.000 0.671 372 G C -0.624 174.276 174.900 -0.001 0.000 1.280 372 G CA -0.383 44.755 45.100 0.064 0.000 0.975 372 G HN 0.607 nan 8.290 nan 0.000 0.510 373 T N -1.332 113.209 114.554 -0.023 0.000 2.831 373 T HA 0.822 5.186 4.350 0.023 0.000 0.287 373 T C 0.892 175.542 174.700 -0.083 0.000 1.070 373 T CA 0.947 63.005 62.100 -0.070 0.000 1.010 373 T CB 1.120 69.948 68.868 -0.066 0.000 1.264 373 T HN 1.939 nan 8.240 nan 0.000 0.532 374 T N 0.730 115.214 114.554 -0.117 0.000 2.899 374 T HA 0.390 4.754 4.350 0.023 0.000 0.295 374 T C 1.166 175.776 174.700 -0.149 0.000 1.033 374 T CA -0.481 61.544 62.100 -0.125 0.000 1.084 374 T CB 0.817 69.591 68.868 -0.155 0.000 0.979 374 T HN 0.622 nan 8.240 nan 0.000 0.532 375 K N 0.361 120.631 120.400 -0.217 0.000 2.031 375 K HA 0.009 4.343 4.320 0.023 0.000 0.205 375 K C 1.049 177.444 176.600 -0.341 0.000 1.049 375 K CA 1.014 57.096 56.287 -0.341 0.000 0.939 375 K CB 0.107 32.232 32.500 -0.626 0.000 0.717 375 K HN 0.720 nan 8.250 nan 0.000 0.438 376 Q N -0.281 119.316 119.800 -0.338 0.000 2.263 376 Q HA 0.355 4.708 4.340 0.023 0.000 0.262 376 Q C -1.787 174.163 176.000 -0.083 0.000 0.984 376 Q CA -0.495 55.234 55.803 -0.124 0.000 0.813 376 Q CB 2.026 30.793 28.738 0.048 0.000 1.299 376 Q HN 0.185 nan 8.270 nan 0.000 0.428 377 A N 2.834 125.537 122.820 -0.196 0.000 2.483 377 A HA 0.197 4.531 4.320 0.023 0.000 0.238 377 A C -0.504 176.831 177.584 -0.416 0.000 1.070 377 A CA 0.680 52.414 52.037 -0.506 0.000 0.770 377 A CB -0.450 18.049 19.000 -0.836 0.000 1.008 377 A HN 1.014 nan 8.150 nan 0.000 0.497 378 Y N -2.036 118.090 120.300 -0.291 0.000 4.490 378 Y HA -0.180 4.383 4.550 0.022 0.000 0.233 378 Y C 0.396 176.296 175.900 -0.000 0.000 1.101 378 Y CA 1.019 58.869 58.100 -0.417 0.000 2.010 378 Y CB -1.776 36.524 38.460 -0.266 0.000 1.622 378 Y HN 0.825 nan 8.280 nan 0.000 0.675 379 E N 0.991 121.359 120.200 0.280 0.000 2.182 379 E HA 0.318 4.682 4.350 0.023 0.000 0.258 379 E C 0.233 177.045 176.600 0.353 0.000 0.879 379 E CA -0.452 56.132 56.400 0.307 0.000 0.754 379 E CB 0.896 30.750 29.700 0.257 0.000 1.162 379 E HN 0.094 nan 8.360 nan 0.000 0.419 380 D N 1.991 122.527 120.400 0.226 0.000 2.178 380 D HA -0.153 4.501 4.640 0.023 0.000 0.202 380 D C 1.448 177.848 176.300 0.167 0.000 0.974 380 D CA 1.545 55.643 54.000 0.163 0.000 0.841 380 D CB 0.085 40.794 40.800 -0.152 0.000 0.953 380 D HN 0.532 nan 8.370 nan 0.000 0.478 381 S N -0.627 115.065 115.700 -0.014 0.000 2.469 381 S HA -0.176 4.308 4.470 0.023 0.000 0.238 381 S C 1.487 176.009 174.600 -0.130 0.000 0.998 381 S CA 0.893 59.036 58.200 -0.095 0.000 0.957 381 S CB -0.637 62.438 63.200 -0.208 0.000 0.764 381 S HN 0.428 nan 8.310 nan 0.000 0.514 382 H N 0.487 119.618 119.070 0.102 0.000 2.548 382 H HA 0.289 4.859 4.556 0.023 0.000 0.265 382 H C 1.825 177.178 175.328 0.042 0.000 0.969 382 H CA 0.914 57.002 56.048 0.067 0.000 1.155 382 H CB 0.262 30.061 29.762 0.061 0.000 1.394 382 H HN 0.416 nan 8.280 nan 0.000 0.570 383 E N -0.321 119.963 120.200 0.141 0.000 2.434 383 E HA 0.125 4.489 4.350 0.023 0.000 0.207 383 E C -0.624 175.724 176.600 -0.420 0.000 0.929 383 E CA 0.236 56.579 56.400 -0.094 0.000 1.001 383 E CB 0.885 30.559 29.700 -0.044 0.000 1.016 383 E HN 0.217 nan 8.360 nan 0.000 0.502 384 F N 0.901 120.900 119.950 0.081 0.000 2.565 384 F HA 0.381 4.924 4.527 0.027 0.000 0.313 384 F C 0.543 176.370 175.800 0.044 0.000 1.091 384 F CA -1.413 56.643 58.000 0.095 0.000 0.915 384 F CB 1.332 40.477 39.000 0.242 0.000 1.208 384 F HN -0.222 nan 8.300 nan 0.000 0.453 385 I N -0.959 119.695 120.570 0.140 0.000 3.138 385 I HA 0.355 4.539 4.170 0.023 0.000 0.288 385 I C 0.051 176.191 176.117 0.038 0.000 1.148 385 I CA -0.408 60.864 61.300 -0.047 0.000 1.315 385 I CB 0.261 38.073 38.000 -0.313 0.000 1.426 385 I HN 0.873 nan 8.210 nan 0.000 0.615 386 H N 0.601 119.737 119.070 0.111 0.000 2.839 386 H HA -0.084 4.486 4.556 0.022 0.000 0.298 386 H C -1.154 174.234 175.328 0.099 0.000 1.224 386 H CA 0.249 56.354 56.048 0.096 0.000 1.144 386 H CB -1.509 28.312 29.762 0.098 0.000 1.372 386 H HN 0.431 nan 8.280 nan 0.000 0.408 387 L N 0.486 121.806 121.223 0.163 0.000 2.439 387 L HA 0.644 4.998 4.340 0.023 0.000 0.270 387 L C 0.281 177.163 176.870 0.021 0.000 0.972 387 L CA -0.622 54.264 54.840 0.078 0.000 0.836 387 L CB 1.662 43.749 42.059 0.046 0.000 1.255 387 L HN 0.292 nan 8.230 nan 0.000 0.404 388 A N 2.424 125.246 122.820 0.003 0.000 2.407 388 A HA 0.589 4.923 4.320 0.023 0.000 0.248 388 A C 0.689 178.242 177.584 -0.051 0.000 1.082 388 A CA 0.309 52.337 52.037 -0.016 0.000 0.785 388 A CB 0.484 19.477 19.000 -0.012 0.000 1.020 388 A HN 0.770 nan 8.150 nan 0.000 0.489 389 G N 0.861 109.627 108.800 -0.057 0.000 2.636 389 G HA2 0.397 4.371 3.960 0.023 0.000 0.246 389 G HA3 0.397 4.371 3.960 0.023 0.000 0.246 389 G C -1.155 173.714 174.900 -0.051 0.000 1.216 389 G CA -0.506 44.547 45.100 -0.078 0.000 0.854 389 G HN 0.544 nan 8.290 nan 0.000 0.572 390 P HA -0.074 nan 4.420 nan 0.000 0.226 390 P C 1.415 178.711 177.300 -0.007 0.000 1.153 390 P CA 0.951 64.037 63.100 -0.022 0.000 0.777 390 P CB 0.216 31.921 31.700 0.007 0.000 0.794 391 E N 0.532 120.736 120.200 0.007 0.000 2.204 391 E HA -0.184 4.180 4.350 0.023 0.000 0.195 391 E C 0.649 177.256 176.600 0.011 0.000 0.990 391 E CA 1.101 57.513 56.400 0.021 0.000 0.821 391 E CB -0.993 28.723 29.700 0.027 0.000 0.750 391 E HN 0.223 nan 8.360 nan 0.000 0.477 392 D N 1.101 121.495 120.400 -0.010 0.000 2.340 392 D HA 0.015 4.669 4.640 0.023 0.000 0.220 392 D C 1.452 177.723 176.300 -0.048 0.000 1.039 392 D CA 0.153 54.143 54.000 -0.017 0.000 0.866 392 D CB 0.137 40.927 40.800 -0.017 0.000 0.913 392 D HN 0.388 nan 8.370 nan 0.000 0.523 393 E N 0.082 120.228 120.200 -0.091 0.000 2.031 393 E HA -0.123 4.241 4.350 0.023 0.000 0.193 393 E C 0.674 177.083 176.600 -0.318 0.000 0.994 393 E CA 0.860 57.119 56.400 -0.234 0.000 0.800 393 E CB 0.093 29.595 29.700 -0.329 0.000 0.752 393 E HN 0.409 nan 8.360 nan 0.000 0.447 394 H N 0.288 119.361 119.070 0.005 0.000 2.503 394 H HA 0.103 4.673 4.556 0.023 0.000 0.296 394 H C 1.204 176.536 175.328 0.006 0.000 1.097 394 H CA 0.166 56.217 56.048 0.005 0.000 1.055 394 H CB 0.313 30.078 29.762 0.005 0.000 1.580 394 H HN 0.212 nan 8.280 nan 0.000 0.546 395 K N -0.108 120.333 120.400 0.068 0.000 2.148 395 K HA 0.014 4.348 4.320 0.023 0.000 0.204 395 K C 2.046 178.674 176.600 0.046 0.000 1.050 395 K CA 1.134 57.451 56.287 0.049 0.000 0.942 395 K CB 0.161 32.676 32.500 0.024 0.000 0.724 395 K HN 0.061 nan 8.250 nan 0.000 0.446 396 A N 2.621 125.469 122.820 0.046 0.000 1.873 396 A HA -0.208 4.126 4.320 0.023 0.000 0.215 396 A C 2.113 179.724 177.584 0.045 0.000 1.186 396 A CA 1.590 53.650 52.037 0.039 0.000 0.616 396 A CB -0.560 18.460 19.000 0.034 0.000 0.823 396 A HN 0.673 nan 8.150 nan 0.000 0.442 397 E N -0.667 119.572 120.200 0.066 0.000 2.285 397 E HA -0.125 4.239 4.350 0.023 0.000 0.194 397 E C 2.082 178.703 176.600 0.035 0.000 0.997 397 E CA 0.655 57.085 56.400 0.049 0.000 0.845 397 E CB -0.308 29.425 29.700 0.055 0.000 0.782 397 E HN 0.574 nan 8.360 nan 0.000 0.491 398 R N 1.011 121.539 120.500 0.047 0.000 2.092 398 R HA -0.023 4.331 4.340 0.023 0.000 0.231 398 R C 2.246 178.561 176.300 0.024 0.000 1.119 398 R CA 0.956 57.077 56.100 0.034 0.000 0.970 398 R CB -0.131 30.197 30.300 0.045 0.000 0.864 398 R HN 0.273 nan 8.270 nan 0.000 0.440 399 L N 0.340 121.578 121.223 0.025 0.000 2.291 399 L HA -0.090 4.264 4.340 0.023 0.000 0.214 399 L C 2.212 179.091 176.870 0.015 0.000 1.120 399 L CA 0.401 55.252 54.840 0.019 0.000 0.799 399 L CB -0.021 42.049 42.059 0.019 0.000 0.925 399 L HN 0.035 nan 8.230 nan 0.000 0.446 400 V N -0.275 119.648 119.914 0.016 0.000 2.379 400 V HA -0.228 3.906 4.120 0.023 0.000 0.245 400 V C 2.262 178.361 176.094 0.009 0.000 1.044 400 V CA 1.340 63.648 62.300 0.012 0.000 1.036 400 V CB -0.373 31.457 31.823 0.013 0.000 0.664 400 V HN 0.345 nan 8.190 nan 0.000 0.453 401 L N -0.294 120.934 121.223 0.008 0.000 2.156 401 L HA -0.111 4.243 4.340 0.023 0.000 0.208 401 L C 2.534 179.408 176.870 0.006 0.000 1.095 401 L CA 1.380 56.223 54.840 0.005 0.000 0.770 401 L CB -0.525 41.535 42.059 0.002 0.000 0.914 401 L HN 0.370 nan 8.230 nan 0.000 0.439 402 E N 0.209 120.414 120.200 0.008 0.000 2.107 402 E HA -0.134 4.230 4.350 0.023 0.000 0.191 402 E C 2.295 178.900 176.600 0.008 0.000 0.982 402 E CA 0.969 57.374 56.400 0.008 0.000 0.809 402 E CB -0.061 29.645 29.700 0.011 0.000 0.756 402 E HN 0.477 nan 8.360 nan 0.000 0.459 403 A N 1.416 124.241 122.820 0.008 0.000 2.014 403 A HA -0.137 4.197 4.320 0.023 0.000 0.218 403 A C 1.996 179.583 177.584 0.006 0.000 1.163 403 A CA 0.951 52.992 52.037 0.007 0.000 0.652 403 A CB -0.190 18.815 19.000 0.008 0.000 0.808 403 A HN 0.001 nan 8.150 nan 0.000 0.449 404 K N -0.449 119.954 120.400 0.005 0.000 2.148 404 K HA -0.101 4.233 4.320 0.023 0.000 0.204 404 K C 1.650 178.252 176.600 0.003 0.000 1.050 404 K CA 1.655 57.944 56.287 0.004 0.000 0.942 404 K CB -0.128 32.373 32.500 0.003 0.000 0.724 404 K HN 0.494 nan 8.250 nan 0.000 0.446 405 T N 0.642 115.198 114.554 0.004 0.000 2.942 405 T HA -0.046 4.318 4.350 0.023 0.000 0.265 405 T C 1.323 176.026 174.700 0.004 0.000 1.062 405 T CA 0.980 63.082 62.100 0.004 0.000 1.139 405 T CB -0.002 68.869 68.868 0.004 0.000 0.883 405 T HN 0.350 nan 8.240 nan 0.000 0.468 406 E N 0.999 121.202 120.200 0.004 0.000 2.158 406 E HA 0.005 4.369 4.350 0.023 0.000 0.191 406 E C 2.218 178.820 176.600 0.004 0.000 0.982 406 E CA 0.752 57.155 56.400 0.005 0.000 0.823 406 E CB -0.261 29.442 29.700 0.005 0.000 0.766 406 E HN 0.678 nan 8.360 nan 0.000 0.468 407 I N -1.381 119.191 120.570 0.004 0.000 2.761 407 I HA -0.136 4.048 4.170 0.023 0.000 0.261 407 I C 1.953 178.072 176.117 0.003 0.000 1.198 407 I CA 0.918 62.220 61.300 0.003 0.000 1.482 407 I CB -0.137 37.865 38.000 0.003 0.000 1.100 407 I HN -0.072 nan 8.210 nan 0.000 0.445 408 Q N 1.730 121.532 119.800 0.003 0.000 2.230 408 Q HA 0.004 4.358 4.340 0.023 0.000 0.202 408 Q C 2.338 178.340 176.000 0.003 0.000 0.963 408 Q CA 1.260 57.065 55.803 0.003 0.000 0.866 408 Q CB -0.186 28.554 28.738 0.002 0.000 0.931 408 Q HN 0.742 nan 8.270 nan 0.000 0.452 409 G N 0.366 109.168 108.800 0.003 0.000 2.471 409 G HA2 -0.147 3.827 3.960 0.023 0.000 0.219 409 G HA3 -0.147 3.827 3.960 0.023 0.000 0.219 409 G C 1.283 176.185 174.900 0.003 0.000 1.125 409 G CA 0.336 45.438 45.100 0.003 0.000 0.775 409 G HN 0.165 nan 8.290 nan 0.000 0.548 410 L N -0.733 120.491 121.223 0.003 0.000 2.249 410 L HA 0.186 4.540 4.340 0.023 0.000 0.207 410 L C 2.802 179.673 176.870 0.002 0.000 1.090 410 L CA 0.593 55.434 54.840 0.003 0.000 0.802 410 L CB -0.077 41.983 42.059 0.003 0.000 0.947 410 L HN 0.070 nan 8.230 nan 0.000 0.453 411 K N 0.091 120.492 120.400 0.002 0.000 2.021 411 K HA 0.013 4.347 4.320 0.023 0.000 0.205 411 K C 0.497 177.098 176.600 0.002 0.000 1.047 411 K CA 0.670 56.958 56.287 0.002 0.000 0.943 411 K CB 0.006 32.507 32.500 0.002 0.000 0.725 411 K HN 0.161 nan 8.250 nan 0.000 0.439 412 N N 1.590 120.291 118.700 0.002 0.000 3.254 412 N HA 0.023 4.776 4.740 0.023 0.000 0.308 412 N C 0.332 175.843 175.510 0.002 0.000 1.281 412 N CA 0.383 53.434 53.050 0.002 0.000 1.212 412 N CB 0.835 39.324 38.487 0.002 0.000 1.478 412 N HN 0.236 nan 8.380 nan 0.000 0.548 413 R N -0.133 120.368 120.500 0.002 0.000 3.054 413 R HA 0.112 4.466 4.340 0.023 0.000 0.112 413 R C 1.397 177.699 176.300 0.002 0.000 0.821 413 R CA 0.123 56.224 56.100 0.002 0.000 2.011 413 R CB -0.075 30.226 30.300 0.002 0.000 1.632 413 R HN 0.238 nan 8.270 nan 0.000 0.493 414 I N -0.851 119.720 120.570 0.002 0.000 3.251 414 I HA 0.141 4.325 4.170 0.023 0.000 0.277 414 I C 0.609 176.727 176.117 0.002 0.000 1.268 414 I CA 0.637 61.938 61.300 0.002 0.000 1.449 414 I CB 0.059 38.060 38.000 0.002 0.000 1.083 414 I HN -0.057 nan 8.210 nan 0.000 0.464 415 D N 2.527 122.928 120.400 0.002 0.000 2.144 415 D HA -0.086 4.568 4.640 0.023 0.000 0.200 415 D C 2.336 178.637 176.300 0.001 0.000 0.978 415 D CA 1.710 55.711 54.000 0.001 0.000 0.833 415 D CB 0.157 40.958 40.800 0.001 0.000 0.961 415 D HN 0.551 nan 8.370 nan 0.000 0.470 416 A N 0.843 123.664 122.820 0.002 0.000 1.970 416 A HA 0.191 4.525 4.320 0.023 0.000 0.216 416 A C 2.248 179.833 177.584 0.001 0.000 1.170 416 A CA 1.412 53.450 52.037 0.001 0.000 0.645 416 A CB -0.249 18.752 19.000 0.002 0.000 0.816 416 A HN 0.210 nan 8.150 nan 0.000 0.447 417 A N -0.404 122.417 122.820 0.002 0.000 1.874 417 A HA 0.316 4.650 4.320 0.023 0.000 0.214 417 A C 1.307 178.892 177.584 0.001 0.000 1.189 417 A CA 1.188 53.225 52.037 0.002 0.000 0.615 417 A CB -0.661 18.340 19.000 0.002 0.000 0.830 417 A HN 0.280 nan 8.150 nan 0.000 0.443 418 V N 0.000 119.915 119.914 0.001 0.000 2.409 418 V HA 0.000 4.134 4.120 0.023 0.000 0.244 418 V CA 0.000 62.301 62.300 0.001 0.000 1.235 418 V CB 0.000 31.824 31.823 0.001 0.000 1.184 418 V HN 0.000 nan 8.190 nan 0.000 0.556