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 1dss_1_G DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKAE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASXT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK AASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.532 174.600 -0.114 0.000 1.055 1 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 1 S CB 0.000 63.127 63.200 -0.121 0.000 0.593 2 K N 1.351 121.722 120.400 -0.048 0.000 3.150 2 K HA -0.134 4.185 4.320 -0.003 0.000 0.267 2 K C -0.690 175.911 176.600 0.002 0.000 1.028 2 K CA 0.598 56.884 56.287 -0.002 0.000 0.753 2 K CB -2.499 30.027 32.500 0.043 0.000 1.288 2 K HN 0.621 nan 8.250 nan 0.000 0.473 3 I N 0.331 120.880 120.570 -0.035 0.000 2.428 3 I HA 0.261 4.430 4.170 -0.003 0.000 0.289 3 I C 1.327 177.394 176.117 -0.084 0.000 1.019 3 I CA -0.173 61.094 61.300 -0.054 0.000 1.351 3 I CB 1.432 39.397 38.000 -0.059 0.000 1.412 3 I HN 0.238 nan 8.210 nan 0.000 0.513 4 G N 6.320 114.992 108.800 -0.213 0.000 2.420 4 G HA2 0.763 4.722 3.960 -0.003 0.000 0.331 4 G HA3 0.763 4.722 3.960 -0.003 0.000 0.331 4 G C -0.874 173.921 174.900 -0.175 0.000 1.168 4 G CA -0.531 44.414 45.100 -0.258 0.000 0.936 4 G HN 0.481 nan 8.290 nan 0.000 0.479 5 I N 1.179 121.809 120.570 0.100 0.000 2.406 5 I HA 0.244 4.413 4.170 -0.003 0.000 0.290 5 I C -0.751 175.578 176.117 0.353 0.000 0.999 5 I CA -0.910 60.486 61.300 0.160 0.000 1.124 5 I CB 2.326 40.436 38.000 0.184 0.000 1.289 5 I HN 0.322 nan 8.210 nan 0.000 0.441 6 N N 4.522 123.408 118.700 0.311 0.000 2.476 6 N HA 0.620 5.359 4.740 -0.003 0.000 0.257 6 N C -0.375 175.331 175.510 0.326 0.000 0.970 6 N CA 0.072 53.360 53.050 0.397 0.000 0.938 6 N CB 1.420 40.188 38.487 0.468 0.000 1.144 6 N HN 0.857 nan 8.380 nan 0.000 0.500 7 G N 2.997 111.987 108.800 0.318 0.000 3.055 7 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.654 7 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.654 7 G C -0.840 174.259 174.900 0.332 0.000 1.134 7 G CA -0.750 44.531 45.100 0.302 0.000 1.049 7 G HN 0.496 nan 8.290 nan 0.000 0.458 8 F N 4.008 124.039 119.950 0.135 0.000 2.753 8 F HA 0.556 5.083 4.527 0.001 0.000 0.314 8 F C 1.102 176.959 175.800 0.095 0.000 1.215 8 F CA -0.204 57.859 58.000 0.104 0.000 1.243 8 F CB -0.087 38.960 39.000 0.079 0.000 1.400 8 F HN 0.615 nan 8.300 nan 0.000 0.548 9 G N 1.303 110.153 108.800 0.084 0.000 2.630 9 G HA2 0.138 4.096 3.960 -0.003 0.000 0.223 9 G HA3 0.138 4.096 3.960 -0.003 0.000 0.223 9 G C 1.058 175.929 174.900 -0.047 0.000 1.434 9 G CA -0.371 44.739 45.100 0.018 0.000 1.057 9 G HN 0.162 nan 8.290 nan 0.000 0.570 10 R N -0.777 119.724 120.500 0.001 0.000 2.083 10 R HA -0.045 4.293 4.340 -0.003 0.000 0.237 10 R C 2.388 178.706 176.300 0.029 0.000 1.137 10 R CA 0.876 56.986 56.100 0.017 0.000 0.951 10 R CB -0.861 29.472 30.300 0.054 0.000 0.851 10 R HN 0.390 nan 8.270 nan 0.000 0.434 11 I N -0.261 120.341 120.570 0.053 0.000 2.277 11 I HA -0.043 4.125 4.170 -0.003 0.000 0.243 11 I C 2.419 178.583 176.117 0.079 0.000 1.094 11 I CA 1.242 62.593 61.300 0.086 0.000 1.393 11 I CB -1.814 36.258 38.000 0.120 0.000 1.078 11 I HN 0.186 nan 8.210 nan 0.000 0.417 12 G N 1.357 110.209 108.800 0.087 0.000 2.513 12 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.219 12 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.219 12 G C 1.895 176.832 174.900 0.062 0.000 1.160 12 G CA 0.637 45.819 45.100 0.137 0.000 0.767 12 G HN 0.334 nan 8.290 nan 0.000 0.571 13 R N -0.345 120.043 120.500 -0.187 0.000 2.090 13 R HA 0.180 4.519 4.340 -0.003 0.000 0.228 13 R C 2.613 178.923 176.300 0.017 0.000 1.110 13 R CA 0.658 56.584 56.100 -0.290 0.000 0.973 13 R CB -0.373 29.630 30.300 -0.495 0.000 0.869 13 R HN 0.336 nan 8.270 nan 0.000 0.440 14 L N 0.323 121.540 121.223 -0.010 0.000 2.313 14 L HA -0.062 4.276 4.340 -0.003 0.000 0.214 14 L C 2.250 179.088 176.870 -0.053 0.000 1.119 14 L CA 0.389 55.214 54.840 -0.025 0.000 0.809 14 L CB -0.179 41.852 42.059 -0.045 0.000 0.933 14 L HN -0.003 nan 8.230 nan 0.000 0.449 15 V N 0.077 119.992 119.914 0.002 0.000 2.358 15 V HA -0.280 3.839 4.120 -0.003 0.000 0.246 15 V C 2.406 178.517 176.094 0.029 0.000 1.047 15 V CA 1.509 63.809 62.300 -0.001 0.000 1.035 15 V CB -0.276 31.571 31.823 0.040 0.000 0.658 15 V HN 0.311 nan 8.190 nan 0.000 0.452 16 L N 0.426 121.709 121.223 0.100 0.000 2.012 16 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 16 L C 2.573 179.538 176.870 0.158 0.000 1.073 16 L CA 1.988 56.894 54.840 0.110 0.000 0.748 16 L CB -0.776 41.355 42.059 0.120 0.000 0.891 16 L HN 0.202 nan 8.230 nan 0.000 0.431 17 R N -0.694 119.959 120.500 0.255 0.000 2.105 17 R HA -0.154 4.184 4.340 -0.003 0.000 0.239 17 R C 2.180 178.536 176.300 0.093 0.000 1.135 17 R CA 1.357 57.596 56.100 0.231 0.000 0.967 17 R CB -0.635 29.766 30.300 0.168 0.000 0.861 17 R HN 0.561 nan 8.270 nan 0.000 0.442 18 A N 1.026 123.818 122.820 -0.047 0.000 1.929 18 A HA -0.013 4.306 4.320 -0.003 0.000 0.216 18 A C 2.352 179.912 177.584 -0.040 0.000 1.176 18 A CA 1.358 53.324 52.037 -0.119 0.000 0.628 18 A CB -0.474 18.402 19.000 -0.208 0.000 0.816 18 A HN 0.376 nan 8.150 nan 0.000 0.444 19 A N 0.070 122.881 122.820 -0.016 0.000 1.877 19 A HA -0.079 4.240 4.320 -0.003 0.000 0.216 19 A C 2.155 179.749 177.584 0.017 0.000 1.186 19 A CA 1.572 53.602 52.037 -0.012 0.000 0.620 19 A CB -0.715 18.277 19.000 -0.013 0.000 0.822 19 A HN 0.464 nan 8.150 nan 0.000 0.443 20 L N -0.750 120.510 121.223 0.062 0.000 2.042 20 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 20 L C 2.581 179.512 176.870 0.101 0.000 1.076 20 L CA 1.754 56.657 54.840 0.104 0.000 0.749 20 L CB -0.599 41.584 42.059 0.207 0.000 0.893 20 L HN 0.469 nan 8.230 nan 0.000 0.432 21 E N -0.317 119.941 120.200 0.097 0.000 2.106 21 E HA -0.169 4.180 4.350 -0.003 0.000 0.192 21 E C 1.998 178.621 176.600 0.037 0.000 0.984 21 E CA 1.088 57.533 56.400 0.075 0.000 0.806 21 E CB -0.026 29.716 29.700 0.070 0.000 0.750 21 E HN 0.503 nan 8.360 nan 0.000 0.458 22 M N 0.016 119.625 119.600 0.015 0.000 2.428 22 M HA 0.163 4.642 4.480 -0.003 0.000 0.239 22 M C 0.666 176.963 176.300 -0.006 0.000 1.121 22 M CA 0.112 55.410 55.300 -0.004 0.000 1.019 22 M CB 0.722 33.306 32.600 -0.026 0.000 1.485 22 M HN 0.118 nan 8.290 nan 0.000 0.484 26 Q N 1.578 121.347 119.800 -0.052 0.000 2.368 26 Q HA 0.597 4.935 4.340 -0.003 0.000 0.263 26 Q C -1.577 174.395 176.000 -0.046 0.000 1.009 26 Q CA -0.455 55.322 55.803 -0.043 0.000 0.818 26 Q CB 1.399 30.114 28.738 -0.040 0.000 1.239 26 Q HN 0.662 nan 8.270 nan 0.000 0.464 27 V N 5.118 125.005 119.914 -0.045 0.000 2.439 27 V HA 0.146 4.265 4.120 -0.003 0.000 0.282 27 V C 0.913 176.981 176.094 -0.044 0.000 1.039 27 V CA -0.193 62.081 62.300 -0.044 0.000 0.913 27 V CB 1.331 33.124 31.823 -0.049 0.000 0.983 27 V HN 0.802 nan 8.190 nan 0.000 0.460 28 V N 1.632 121.534 119.914 -0.020 0.000 3.635 28 V HA 0.779 4.898 4.120 -0.003 0.000 0.266 28 V C 0.503 176.596 176.094 -0.002 0.000 1.316 28 V CA 0.674 62.967 62.300 -0.012 0.000 1.060 28 V CB 0.312 32.146 31.823 0.018 0.000 0.820 28 V HN 0.918 nan 8.190 nan 0.000 0.447 29 A N -0.378 122.471 122.820 0.049 0.000 2.574 29 A HA 0.821 5.140 4.320 -0.003 0.000 0.297 29 A C -1.312 176.367 177.584 0.158 0.000 1.062 29 A CA -0.395 51.705 52.037 0.103 0.000 0.686 29 A CB 2.225 21.482 19.000 0.428 0.000 1.285 29 A HN 0.445 nan 8.150 nan 0.000 0.403 30 V N 1.628 121.558 119.914 0.027 0.000 2.709 30 V HA 0.559 4.677 4.120 -0.003 0.000 0.308 30 V C -0.605 175.528 176.094 0.065 0.000 1.062 30 V CA -0.671 61.638 62.300 0.014 0.000 0.901 30 V CB 2.192 33.797 31.823 -0.363 0.000 1.003 30 V HN 0.966 nan 8.190 nan 0.000 0.425 31 N N 2.604 121.409 118.700 0.175 0.000 2.354 31 N HA 0.528 5.267 4.740 -0.003 0.000 0.287 31 N C -1.722 173.856 175.510 0.113 0.000 1.016 31 N CA -0.367 52.749 53.050 0.110 0.000 0.871 31 N CB 1.598 40.090 38.487 0.008 0.000 1.299 31 N HN 0.723 nan 8.380 nan 0.000 0.482 32 D N 3.710 124.148 120.400 0.062 0.000 2.764 32 D HA 0.231 4.870 4.640 -0.003 0.000 0.227 32 D C -2.192 174.095 176.300 -0.022 0.000 1.347 32 D CA -1.502 52.556 54.000 0.095 0.000 0.953 32 D CB 2.517 43.431 40.800 0.191 0.000 1.476 32 D HN 0.359 nan 8.370 nan 0.000 0.585 33 P HA -0.039 nan 4.420 nan 0.000 0.222 33 P C 1.038 178.018 177.300 -0.534 0.000 1.147 33 P CA 0.563 63.409 63.100 -0.424 0.000 0.790 33 P CB 0.088 31.407 31.700 -0.634 0.000 0.780 34 F N -0.376 119.645 119.950 0.118 0.000 2.727 34 F HA 0.291 4.818 4.527 -0.000 0.000 0.302 34 F C 1.361 177.271 175.800 0.184 0.000 1.097 34 F CA 0.095 58.177 58.000 0.138 0.000 1.330 34 F CB -0.093 38.986 39.000 0.131 0.000 1.084 34 F HN -0.239 nan 8.300 nan 0.000 0.578 35 I N 0.396 121.114 120.570 0.246 0.000 2.466 35 I HA 0.435 4.604 4.170 -0.003 0.000 0.279 35 I C 0.113 176.345 176.117 0.191 0.000 1.033 35 I CA -0.952 60.497 61.300 0.248 0.000 1.123 35 I CB 0.896 38.991 38.000 0.157 0.000 1.237 35 I HN -0.106 nan 8.210 nan 0.000 0.460 36 A N 4.335 127.300 122.820 0.242 0.000 2.448 36 A HA 0.155 4.474 4.320 -0.003 0.000 0.239 36 A C 1.151 178.823 177.584 0.146 0.000 1.080 36 A CA -0.223 51.907 52.037 0.155 0.000 0.779 36 A CB 0.387 19.479 19.000 0.153 0.000 1.026 36 A HN 0.812 nan 8.150 nan 0.000 0.499 37 L N 0.238 121.503 121.223 0.069 0.000 2.021 37 L HA -0.183 4.156 4.340 -0.003 0.000 0.215 37 L C 2.064 178.997 176.870 0.105 0.000 1.074 37 L CA 2.612 57.476 54.840 0.040 0.000 0.760 37 L CB -0.670 41.385 42.059 -0.006 0.000 0.889 37 L HN 0.757 nan 8.230 nan 0.000 0.433 38 E N -1.299 118.982 120.200 0.134 0.000 2.204 38 E HA -0.231 4.118 4.350 -0.003 0.000 0.194 38 E C 2.085 178.863 176.600 0.296 0.000 0.989 38 E CA 1.061 57.563 56.400 0.172 0.000 0.824 38 E CB -0.571 29.204 29.700 0.125 0.000 0.756 38 E HN 0.623 nan 8.360 nan 0.000 0.477 39 Y N 0.825 121.217 120.300 0.153 0.000 2.337 39 Y HA 0.054 4.601 4.550 -0.005 0.000 0.293 39 Y C 2.098 178.186 175.900 0.313 0.000 1.123 39 Y CA 0.708 58.943 58.100 0.224 0.000 1.201 39 Y CB -0.260 38.307 38.460 0.179 0.000 1.011 39 Y HN -0.075 nan 8.280 nan 0.000 0.545 40 M N -1.349 118.422 119.600 0.284 0.000 2.108 40 M HA -0.227 4.252 4.480 -0.003 0.000 0.261 40 M C 2.044 178.547 176.300 0.338 0.000 1.066 40 M CA 1.574 57.043 55.300 0.282 0.000 1.107 40 M CB -0.653 32.002 32.600 0.091 0.000 1.356 40 M HN 0.039 nan 8.290 nan 0.000 0.406 41 V N -0.309 119.767 119.914 0.270 0.000 2.282 41 V HA -0.318 3.800 4.120 -0.003 0.000 0.249 41 V C 2.181 178.473 176.094 0.330 0.000 1.057 41 V CA 2.296 64.758 62.300 0.269 0.000 1.032 41 V CB -1.004 30.950 31.823 0.219 0.000 0.645 41 V HN 0.446 nan 8.190 nan 0.000 0.447 42 Y N -0.045 120.429 120.300 0.290 0.000 2.200 42 Y HA -0.207 4.340 4.550 -0.005 0.000 0.290 42 Y C 2.448 178.540 175.900 0.319 0.000 1.137 42 Y CA 1.849 60.161 58.100 0.353 0.000 1.163 42 Y CB -0.222 38.479 38.460 0.403 0.000 0.988 42 Y HN 0.147 nan 8.280 nan 0.000 0.518 43 M N -1.527 118.160 119.600 0.145 0.000 2.229 43 M HA -0.135 4.344 4.480 -0.003 0.000 0.264 43 M C 1.944 178.215 176.300 -0.049 0.000 1.063 43 M CA 1.568 56.843 55.300 -0.042 0.000 1.114 43 M CB -0.464 32.096 32.600 -0.068 0.000 1.387 43 M HN 0.389 nan 8.290 nan 0.000 0.420 44 F N 1.329 121.253 119.950 -0.043 0.000 2.163 44 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 44 F C 2.344 178.079 175.800 -0.108 0.000 1.094 44 F CA 1.525 59.467 58.000 -0.096 0.000 1.290 44 F CB -0.126 38.893 39.000 0.031 0.000 1.017 44 F HN -0.098 nan 8.300 nan 0.000 0.483 45 K N -0.312 120.007 120.400 -0.135 0.000 2.057 45 K HA -0.115 4.204 4.320 -0.003 0.000 0.206 45 K C -0.532 175.788 176.600 -0.466 0.000 1.050 45 K CA 1.328 57.434 56.287 -0.301 0.000 0.935 45 K CB -0.519 31.785 32.500 -0.327 0.000 0.715 45 K HN 0.256 nan 8.250 nan 0.000 0.439 46 Y N 0.345 120.499 120.300 -0.243 0.000 2.377 46 Y HA 0.375 4.924 4.550 -0.003 0.000 0.339 46 Y C -0.771 175.003 175.900 -0.209 0.000 1.011 46 Y CA -1.359 56.609 58.100 -0.221 0.000 1.093 46 Y CB 1.761 40.025 38.460 -0.327 0.000 1.201 46 Y HN -0.026 nan 8.280 nan 0.000 0.455 47 D N 1.066 121.481 120.400 0.025 0.000 2.686 47 D HA 0.196 4.835 4.640 -0.003 0.000 0.249 47 D C -0.087 176.210 176.300 -0.006 0.000 1.260 47 D CA -0.087 53.908 54.000 -0.008 0.000 0.910 47 D CB 1.954 42.758 40.800 0.005 0.000 1.323 47 D HN 0.581 nan 8.370 nan 0.000 0.561 48 S N 1.568 117.256 115.700 -0.020 0.000 2.399 48 S HA -0.107 4.362 4.470 -0.003 0.000 0.231 48 S C 1.744 176.286 174.600 -0.097 0.000 1.022 48 S CA 1.205 59.382 58.200 -0.039 0.000 0.983 48 S CB 0.191 63.374 63.200 -0.028 0.000 0.803 48 S HN 0.561 nan 8.310 nan 0.000 0.480 49 T N 0.363 114.818 114.554 -0.164 0.000 2.894 49 T HA 0.047 4.396 4.350 -0.003 0.000 0.258 49 T C 1.210 175.608 174.700 -0.503 0.000 1.043 49 T CA 0.766 62.648 62.100 -0.363 0.000 1.141 49 T CB -0.131 68.436 68.868 -0.501 0.000 0.873 49 T HN 0.424 nan 8.240 nan 0.000 0.449 50 H N 0.162 119.198 119.070 -0.056 0.000 2.652 50 H HA 0.452 5.010 4.556 0.004 0.000 0.274 50 H C 1.306 176.585 175.328 -0.081 0.000 1.021 50 H CA 0.521 56.511 56.048 -0.096 0.000 1.187 50 H CB 0.273 30.009 29.762 -0.043 0.000 1.505 50 H HN 0.496 nan 8.280 nan 0.000 0.530 51 G N 1.194 109.992 108.800 -0.003 0.000 2.707 51 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.686 51 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.686 51 G C -0.182 174.716 174.900 -0.004 0.000 1.315 51 G CA -0.294 44.801 45.100 -0.009 0.000 0.832 51 G HN 0.243 nan 8.290 nan 0.000 0.573 52 M N 0.248 119.840 119.600 -0.013 0.000 2.239 52 M HA 0.492 4.970 4.480 -0.003 0.000 0.348 52 M C 0.467 176.715 176.300 -0.086 0.000 1.239 52 M CA -0.516 54.743 55.300 -0.069 0.000 1.114 52 M CB 0.272 32.829 32.600 -0.072 0.000 1.641 52 M HN 0.627 nan 8.290 nan 0.000 0.453 53 F N 5.555 125.348 119.950 -0.261 0.000 2.571 53 F HA 0.115 4.639 4.527 -0.004 0.000 0.384 53 F C -0.182 175.544 175.800 -0.124 0.000 1.058 53 F CA 0.186 58.052 58.000 -0.223 0.000 1.200 53 F CB 0.173 38.959 39.000 -0.356 0.000 1.077 53 F HN 0.413 nan 8.300 nan 0.000 0.558 54 K N 5.720 125.701 120.400 -0.698 0.000 2.228 54 K HA 0.526 4.845 4.320 -0.003 0.000 0.284 54 K C 0.152 176.290 176.600 -0.769 0.000 1.088 54 K CA 0.118 56.083 56.287 -0.537 0.000 0.941 54 K CB -0.080 32.205 32.500 -0.358 0.000 1.158 54 K HN 0.921 nan 8.250 nan 0.000 0.438 55 G N 1.607 110.148 108.800 -0.431 0.000 2.347 55 G HA2 -0.051 3.908 3.960 -0.003 0.000 0.303 55 G HA3 -0.051 3.908 3.960 -0.003 0.000 0.303 55 G C -1.785 173.243 174.900 0.215 0.000 1.481 55 G CA -0.975 44.042 45.100 -0.140 0.000 0.914 55 G HN 0.475 nan 8.290 nan 0.000 0.638 56 E N -0.428 119.916 120.200 0.240 0.000 2.259 56 E HA 0.558 4.907 4.350 -0.003 0.000 0.281 56 E C -0.624 176.126 176.600 0.250 0.000 1.027 56 E CA -0.574 55.942 56.400 0.194 0.000 0.838 56 E CB 1.338 31.111 29.700 0.121 0.000 1.066 56 E HN 0.412 nan 8.360 nan 0.000 0.401 57 V N 4.984 125.021 119.914 0.205 0.000 2.577 57 V HA 0.465 4.583 4.120 -0.003 0.000 0.303 57 V C -0.729 175.436 176.094 0.118 0.000 1.042 57 V CA -0.780 61.621 62.300 0.168 0.000 0.872 57 V CB 1.427 33.391 31.823 0.235 0.000 0.998 57 V HN 0.811 nan 8.190 nan 0.000 0.423 58 K N 3.017 123.463 120.400 0.076 0.000 2.578 58 K HA 0.940 5.258 4.320 -0.003 0.000 0.287 58 K C -1.098 175.525 176.600 0.037 0.000 1.010 58 K CA -0.741 55.587 56.287 0.068 0.000 0.889 58 K CB 2.145 34.681 32.500 0.060 0.000 1.514 58 K HN 0.800 nan 8.250 nan 0.000 0.424 59 A N 0.709 123.552 122.820 0.039 0.000 2.305 59 A HA 0.615 4.934 4.320 -0.003 0.000 0.322 59 A C -1.074 176.515 177.584 0.008 0.000 1.187 59 A CA -0.359 51.687 52.037 0.015 0.000 0.825 59 A CB 0.777 19.794 19.000 0.029 0.000 1.164 59 A HN 0.736 nan 8.150 nan 0.000 0.498 60 E N 1.922 122.116 120.200 -0.010 0.000 2.307 60 E HA 0.302 4.651 4.350 -0.003 0.000 0.280 60 E C -1.295 175.292 176.600 -0.022 0.000 0.900 60 E CA -0.556 55.839 56.400 -0.009 0.000 0.790 60 E CB 0.838 30.535 29.700 -0.005 0.000 1.261 60 E HN 0.725 nan 8.360 nan 0.000 0.405 61 D N 3.353 123.743 120.400 -0.016 0.000 2.708 61 D HA -0.214 4.425 4.640 -0.003 0.000 0.236 61 D C 0.671 176.950 176.300 -0.035 0.000 1.146 61 D CA 1.536 55.523 54.000 -0.022 0.000 0.662 61 D CB -1.174 39.613 40.800 -0.021 0.000 1.059 61 D HN 1.017 nan 8.370 nan 0.000 0.428 62 G N -1.300 107.478 108.800 -0.036 0.000 2.155 62 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.257 62 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.257 62 G C 0.345 175.191 174.900 -0.089 0.000 0.983 62 G CA 0.901 45.969 45.100 -0.053 0.000 0.676 62 G HN 1.175 nan 8.290 nan 0.000 0.528 63 A N -0.955 121.812 122.820 -0.088 0.000 2.384 63 A HA 0.877 5.195 4.320 -0.003 0.000 0.312 63 A C -0.280 177.239 177.584 -0.108 0.000 1.113 63 A CA -0.584 51.379 52.037 -0.123 0.000 0.779 63 A CB 1.651 20.583 19.000 -0.114 0.000 1.307 63 A HN 1.357 nan 8.150 nan 0.000 0.436 64 L N 1.539 122.673 121.223 -0.148 0.000 2.326 64 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 64 L C -0.748 176.046 176.870 -0.128 0.000 1.092 64 L CA 0.171 54.926 54.840 -0.142 0.000 0.810 64 L CB 1.302 43.224 42.059 -0.227 0.000 1.153 64 L HN 0.368 nan 8.230 nan 0.000 0.439 65 V N 5.921 125.784 119.914 -0.086 0.000 2.443 65 V HA 0.485 4.603 4.120 -0.003 0.000 0.293 65 V C -0.629 175.435 176.094 -0.050 0.000 1.021 65 V CA -0.660 61.603 62.300 -0.062 0.000 0.848 65 V CB 1.751 33.560 31.823 -0.024 0.000 0.998 65 V HN 0.508 nan 8.190 nan 0.000 0.424 66 V N 3.689 123.559 119.914 -0.072 0.000 2.407 66 V HA 0.450 4.569 4.120 -0.003 0.000 0.291 66 V C 0.058 176.184 176.094 0.053 0.000 1.018 66 V CA -0.548 61.725 62.300 -0.045 0.000 0.842 66 V CB 1.432 33.100 31.823 -0.259 0.000 0.996 66 V HN 0.966 nan 8.190 nan 0.000 0.426 67 D N 4.575 125.063 120.400 0.146 0.000 2.701 67 D HA -0.209 4.429 4.640 -0.003 0.000 0.235 67 D C 1.374 177.716 176.300 0.071 0.000 1.155 67 D CA 1.874 55.956 54.000 0.137 0.000 0.649 67 D CB -0.972 39.945 40.800 0.195 0.000 1.050 67 D HN 1.353 nan 8.370 nan 0.000 0.425 68 G N -1.085 107.742 108.800 0.045 0.000 2.320 68 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.242 68 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.242 68 G C 0.239 175.141 174.900 0.003 0.000 1.033 68 G CA 0.546 45.659 45.100 0.022 0.000 0.620 68 G HN 0.392 nan 8.290 nan 0.000 0.517 69 K N 1.328 121.725 120.400 -0.005 0.000 2.297 69 K HA 0.403 4.722 4.320 -0.003 0.000 0.286 69 K C 0.100 176.667 176.600 -0.055 0.000 1.053 69 K CA -0.397 55.872 56.287 -0.029 0.000 0.940 69 K CB 1.759 34.237 32.500 -0.038 0.000 1.019 69 K HN 0.461 nan 8.250 nan 0.000 0.475 70 K N 4.252 124.619 120.400 -0.055 0.000 2.227 70 K HA 0.303 4.622 4.320 -0.003 0.000 0.280 70 K C -0.794 175.748 176.600 -0.095 0.000 1.041 70 K CA -0.431 55.812 56.287 -0.072 0.000 0.905 70 K CB 0.522 32.990 32.500 -0.054 0.000 1.068 70 K HN 0.578 nan 8.250 nan 0.000 0.470 71 I N 3.718 124.207 120.570 -0.135 0.000 2.410 71 I HA 0.102 4.271 4.170 -0.003 0.000 0.286 71 I C -0.103 175.888 176.117 -0.211 0.000 1.009 71 I CA -0.758 60.443 61.300 -0.165 0.000 1.111 71 I CB 2.115 39.989 38.000 -0.209 0.000 1.262 71 I HN 0.566 nan 8.210 nan 0.000 0.443 72 T N 5.566 119.980 114.554 -0.233 0.000 2.888 72 T HA 0.231 4.579 4.350 -0.003 0.000 0.301 72 T C 0.051 174.412 174.700 -0.565 0.000 1.001 72 T CA -0.127 61.740 62.100 -0.389 0.000 1.147 72 T CB 0.940 69.563 68.868 -0.408 0.000 0.931 72 T HN 0.183 nan 8.240 nan 0.000 0.541 73 V N 4.932 124.495 119.914 -0.585 0.000 2.459 73 V HA 0.568 4.686 4.120 -0.003 0.000 0.295 73 V C -0.602 175.143 176.094 -0.583 0.000 1.029 73 V CA -0.701 61.300 62.300 -0.498 0.000 0.874 73 V CB 0.878 32.522 31.823 -0.300 0.000 0.985 73 V HN 0.702 nan 8.190 nan 0.000 0.438 74 F N 2.321 122.182 119.950 -0.148 0.000 2.594 74 F HA 0.550 5.076 4.527 -0.003 0.000 0.335 74 F C 0.590 176.300 175.800 -0.150 0.000 1.058 74 F CA -1.228 56.672 58.000 -0.166 0.000 0.981 74 F CB 1.499 40.346 39.000 -0.254 0.000 1.289 74 F HN 0.386 nan 8.300 nan 0.000 0.490 75 N N -0.230 118.514 118.700 0.073 0.000 2.628 75 N HA 0.107 4.845 4.740 -0.003 0.000 0.299 75 N C -1.464 173.999 175.510 -0.078 0.000 1.834 75 N CA -0.279 52.756 53.050 -0.025 0.000 0.871 75 N CB 0.573 39.043 38.487 -0.029 0.000 1.377 75 N HN 0.335 nan 8.380 nan 0.000 0.493 76 E N 1.140 121.280 120.200 -0.100 0.000 2.229 76 E HA 0.140 4.488 4.350 -0.003 0.000 0.283 76 E C 0.953 177.478 176.600 -0.126 0.000 1.030 76 E CA -0.203 56.111 56.400 -0.144 0.000 0.836 76 E CB 1.057 30.620 29.700 -0.229 0.000 1.068 76 E HN 0.245 nan 8.360 nan 0.000 0.401 77 M N 1.496 121.025 119.600 -0.118 0.000 2.117 77 M HA -0.106 4.372 4.480 -0.003 0.000 0.262 77 M C 0.480 176.781 176.300 0.001 0.000 1.065 77 M CA 1.541 56.802 55.300 -0.065 0.000 1.114 77 M CB -0.252 32.322 32.600 -0.044 0.000 1.361 77 M HN 0.179 nan 8.290 nan 0.000 0.408 78 K N 0.393 120.750 120.400 -0.072 0.000 2.213 78 K HA 0.187 4.505 4.320 -0.003 0.000 0.270 78 K C -1.649 174.805 176.600 -0.244 0.000 1.002 78 K CA -1.649 54.567 56.287 -0.118 0.000 0.868 78 K CB 1.817 34.252 32.500 -0.108 0.000 1.093 78 K HN -0.091 nan 8.250 nan 0.000 0.454 79 P HA -0.243 nan 4.420 nan 0.000 0.218 79 P C 0.797 177.840 177.300 -0.430 0.000 1.148 79 P CA 1.373 64.154 63.100 -0.532 0.000 0.822 79 P CB 0.275 31.343 31.700 -1.055 0.000 0.784 80 E N -0.194 119.795 120.200 -0.352 0.000 2.409 80 E HA -0.135 4.213 4.350 -0.003 0.000 0.198 80 E C 0.816 177.291 176.600 -0.208 0.000 1.024 80 E CA 0.852 57.111 56.400 -0.235 0.000 0.861 80 E CB -0.961 28.637 29.700 -0.169 0.000 0.788 80 E HN 0.228 nan 8.360 nan 0.000 0.521 81 N N 0.696 119.249 118.700 -0.246 0.000 2.280 81 N HA 0.192 4.930 4.740 -0.003 0.000 0.192 81 N C 0.071 175.351 175.510 -0.384 0.000 1.109 81 N CA 0.020 52.921 53.050 -0.249 0.000 0.855 81 N CB 0.446 38.812 38.487 -0.202 0.000 0.974 81 N HN 0.243 nan 8.380 nan 0.000 0.482 82 I N 3.079 123.330 120.570 -0.533 0.000 2.379 82 I HA 0.125 4.294 4.170 -0.003 0.000 0.290 82 I C -1.758 173.810 176.117 -0.915 0.000 1.063 82 I CA -1.565 59.167 61.300 -0.946 0.000 1.351 82 I CB 1.047 38.237 38.000 -1.350 0.000 1.410 82 I HN -0.231 nan 8.210 nan 0.000 0.505 83 P HA -0.002 nan 4.420 nan 0.000 0.226 83 P C 0.494 177.622 177.300 -0.287 0.000 1.783 83 P CA -0.096 62.716 63.100 -0.479 0.000 0.980 83 P CB -0.230 31.250 31.700 -0.365 0.000 1.967 84 W N 1.556 122.747 121.300 -0.182 0.000 2.325 84 W HA -0.233 4.424 4.660 -0.004 0.000 0.299 84 W C 2.541 179.096 176.519 0.059 0.000 1.215 84 W CA 1.338 58.676 57.345 -0.012 0.000 1.244 84 W CB -0.956 28.504 29.460 -0.000 0.000 1.140 84 W HN 0.241 nan 8.180 nan 0.000 0.523 85 S N 0.227 116.081 115.700 0.257 0.000 2.423 85 S HA -0.136 4.333 4.470 -0.003 0.000 0.231 85 S C 1.466 176.157 174.600 0.152 0.000 1.014 85 S CA 1.118 59.421 58.200 0.171 0.000 0.965 85 S CB -0.431 62.839 63.200 0.116 0.000 0.785 85 S HN 0.325 nan 8.310 nan 0.000 0.495 86 K N 1.694 122.189 120.400 0.159 0.000 2.063 86 K HA 0.037 4.356 4.320 -0.003 0.000 0.208 86 K C 2.227 178.940 176.600 0.188 0.000 1.048 86 K CA 1.371 57.755 56.287 0.161 0.000 0.928 86 K CB -0.399 32.213 32.500 0.188 0.000 0.713 86 K HN 0.519 nan 8.250 nan 0.000 0.442 87 A N 0.129 123.118 122.820 0.281 0.000 2.218 87 A HA 0.205 4.524 4.320 -0.003 0.000 0.209 87 A C 1.288 178.967 177.584 0.159 0.000 1.168 87 A CA 0.723 52.888 52.037 0.214 0.000 0.804 87 A CB -0.117 19.067 19.000 0.306 0.000 0.834 87 A HN 0.405 nan 8.150 nan 0.000 0.482 88 G N -1.408 107.488 108.800 0.161 0.000 2.176 88 G HA2 0.077 4.035 3.960 -0.003 0.000 0.252 88 G HA3 0.077 4.035 3.960 -0.003 0.000 0.252 88 G C 0.299 175.265 174.900 0.110 0.000 1.024 88 G CA 0.374 45.543 45.100 0.115 0.000 0.755 88 G HN 1.571 nan 8.290 nan 0.000 0.507 89 A N -0.596 122.316 122.820 0.153 0.000 2.320 89 A HA 0.743 5.062 4.320 -0.003 0.000 0.287 89 A C 0.904 178.467 177.584 -0.035 0.000 1.181 89 A CA 0.548 52.614 52.037 0.048 0.000 0.831 89 A CB 0.470 19.502 19.000 0.054 0.000 1.102 89 A HN 0.493 nan 8.150 nan 0.000 0.513 90 E N 1.118 121.308 120.200 -0.017 0.000 2.332 90 E HA 0.070 4.419 4.350 -0.003 0.000 0.202 90 E C -0.940 175.570 176.600 -0.150 0.000 0.877 90 E CA 0.422 56.804 56.400 -0.030 0.000 0.979 90 E CB 0.299 30.062 29.700 0.106 0.000 0.969 90 E HN 0.758 nan 8.360 nan 0.000 0.495 91 Y N 1.474 121.663 120.300 -0.186 0.000 2.385 91 Y HA 0.239 4.787 4.550 -0.003 0.000 0.341 91 Y C -0.164 175.553 175.900 -0.306 0.000 0.965 91 Y CA -0.806 57.182 58.100 -0.188 0.000 1.180 91 Y CB 0.722 39.103 38.460 -0.133 0.000 1.139 91 Y HN -0.077 nan 8.280 nan 0.000 0.502 92 I N 4.866 125.243 120.570 -0.322 0.000 2.336 92 I HA 0.208 4.377 4.170 -0.003 0.000 0.292 92 I C -0.181 175.771 176.117 -0.274 0.000 0.991 92 I CA -1.024 59.966 61.300 -0.516 0.000 1.227 92 I CB 1.135 38.583 38.000 -0.920 0.000 1.366 92 I HN 0.184 nan 8.210 nan 0.000 0.466 93 V N 5.968 125.776 119.914 -0.178 0.000 2.427 93 V HA 0.125 4.243 4.120 -0.003 0.000 0.268 93 V C 0.527 176.614 176.094 -0.011 0.000 1.046 93 V CA -0.436 61.836 62.300 -0.046 0.000 0.970 93 V CB 0.943 32.775 31.823 0.015 0.000 1.001 93 V HN 0.628 nan 8.190 nan 0.000 0.476 94 E N 4.212 124.436 120.200 0.040 0.000 2.028 94 E HA 0.276 4.625 4.350 -0.003 0.000 0.266 94 E C 0.452 177.162 176.600 0.183 0.000 0.962 94 E CA -0.279 56.201 56.400 0.134 0.000 0.784 94 E CB 0.693 30.495 29.700 0.171 0.000 1.114 94 E HN 0.678 nan 8.360 nan 0.000 0.414 95 S N 1.247 117.067 115.700 0.199 0.000 2.711 95 S HA 0.036 4.505 4.470 -0.003 0.000 0.247 95 S C 1.101 175.806 174.600 0.174 0.000 1.079 95 S CA 0.071 58.376 58.200 0.176 0.000 1.050 95 S CB -0.117 63.183 63.200 0.166 0.000 0.885 95 S HN 0.405 nan 8.310 nan 0.000 0.498 96 T N -2.155 112.520 114.554 0.201 0.000 3.014 96 T HA 0.364 4.713 4.350 -0.003 0.000 0.263 96 T C 1.872 176.603 174.700 0.052 0.000 1.078 96 T CA 1.128 63.320 62.100 0.155 0.000 1.135 96 T CB -0.648 68.332 68.868 0.187 0.000 0.895 96 T HN 1.330 nan 8.240 nan 0.000 0.480 97 G N 0.541 109.364 108.800 0.038 0.000 2.199 97 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 97 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 97 G C 0.892 175.736 174.900 -0.094 0.000 0.982 97 G CA 0.603 45.696 45.100 -0.012 0.000 0.632 97 G HN 1.524 nan 8.290 nan 0.000 0.529 98 V N -3.749 116.020 119.914 -0.242 0.000 3.477 98 V HA 0.719 4.837 4.120 -0.003 0.000 0.297 98 V C 0.558 176.286 176.094 -0.610 0.000 1.433 98 V CA 0.218 62.223 62.300 -0.491 0.000 1.052 98 V CB -0.210 31.232 31.823 -0.635 0.000 0.895 98 V HN 0.374 nan 8.190 nan 0.000 0.438 99 F N 1.867 121.864 119.950 0.080 0.000 2.577 99 F HA 0.450 4.976 4.527 -0.001 0.000 0.342 99 F C 1.448 177.293 175.800 0.075 0.000 1.479 99 F CA -0.140 57.902 58.000 0.071 0.000 1.110 99 F CB 0.569 39.619 39.000 0.083 0.000 1.306 99 F HN 0.122 nan 8.300 nan 0.000 0.554 100 T N -4.265 110.380 114.554 0.152 0.000 3.057 100 T HA 0.057 4.405 4.350 -0.003 0.000 0.254 100 T C 1.018 175.788 174.700 0.116 0.000 1.094 100 T CA 0.605 62.779 62.100 0.122 0.000 1.088 100 T CB -0.289 68.623 68.868 0.073 0.000 0.934 100 T HN 0.289 nan 8.240 nan 0.000 0.497 101 T N -0.362 114.261 114.554 0.114 0.000 2.874 101 T HA 0.551 4.899 4.350 -0.003 0.000 0.281 101 T C 1.439 176.203 174.700 0.106 0.000 0.994 101 T CA -0.869 61.288 62.100 0.096 0.000 1.015 101 T CB 0.820 69.736 68.868 0.080 0.000 1.028 101 T HN 0.071 nan 8.240 nan 0.000 0.523 102 I N 0.387 121.017 120.570 0.099 0.000 2.151 102 I HA -0.201 3.968 4.170 -0.003 0.000 0.243 102 I C 2.900 179.079 176.117 0.103 0.000 1.080 102 I CA 1.952 63.319 61.300 0.111 0.000 1.339 102 I CB -0.459 37.607 38.000 0.109 0.000 1.039 102 I HN 0.909 nan 8.210 nan 0.000 0.409 103 E N 1.421 121.674 120.200 0.087 0.000 2.049 103 E HA -0.284 4.064 4.350 -0.003 0.000 0.198 103 E C 2.176 178.814 176.600 0.064 0.000 1.007 103 E CA 1.640 58.085 56.400 0.075 0.000 0.809 103 E CB 0.065 29.805 29.700 0.066 0.000 0.749 103 E HN 0.409 nan 8.360 nan 0.000 0.450 104 K N -0.344 120.112 120.400 0.093 0.000 2.062 104 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 104 K C 2.128 178.752 176.600 0.040 0.000 1.051 104 K CA 0.933 57.294 56.287 0.124 0.000 0.941 104 K CB -0.060 32.602 32.500 0.269 0.000 0.719 104 K HN 0.142 nan 8.250 nan 0.000 0.440 105 A N 1.026 123.892 122.820 0.076 0.000 2.066 105 A HA -0.046 4.273 4.320 -0.003 0.000 0.218 105 A C 2.017 179.523 177.584 -0.131 0.000 1.157 105 A CA 1.124 53.189 52.037 0.045 0.000 0.670 105 A CB -0.210 18.853 19.000 0.106 0.000 0.804 105 A HN 0.115 nan 8.150 nan 0.000 0.453 106 S N 0.018 115.657 115.700 -0.102 0.000 2.515 106 S HA 0.088 4.556 4.470 -0.003 0.000 0.231 106 S C 2.078 176.573 174.600 -0.174 0.000 0.987 106 S CA 0.653 58.771 58.200 -0.137 0.000 0.936 106 S CB -0.282 63.041 63.200 0.206 0.000 0.766 106 S HN 0.766 nan 8.310 nan 0.000 0.528 107 A N 1.777 124.448 122.820 -0.248 0.000 1.997 107 A HA -0.227 4.092 4.320 -0.003 0.000 0.221 107 A C 1.723 179.106 177.584 -0.335 0.000 1.172 107 A CA 1.545 53.394 52.037 -0.314 0.000 0.645 107 A CB -0.815 17.877 19.000 -0.512 0.000 0.813 107 A HN 0.555 nan 8.150 nan 0.000 0.454 108 H N -1.857 117.077 119.070 -0.226 0.000 2.521 108 H HA -0.069 4.485 4.556 -0.003 0.000 0.286 108 H C 1.463 176.747 175.328 -0.074 0.000 1.034 108 H CA 1.168 57.167 56.048 -0.082 0.000 1.278 108 H CB -0.263 29.410 29.762 -0.149 0.000 1.386 108 H HN 0.602 nan 8.280 nan 0.000 0.567 109 F N 1.066 121.086 119.950 0.116 0.000 2.407 109 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 109 F C 2.240 178.070 175.800 0.051 0.000 1.097 109 F CA 0.271 58.310 58.000 0.066 0.000 1.422 109 F CB -0.097 38.917 39.000 0.024 0.000 1.067 109 F HN -0.079 nan 8.300 nan 0.000 0.539 110 K N 0.212 120.706 120.400 0.156 0.000 2.103 110 K HA -0.090 4.229 4.320 -0.003 0.000 0.207 110 K C 2.187 178.828 176.600 0.067 0.000 1.048 110 K CA 1.302 57.632 56.287 0.073 0.000 0.930 110 K CB -1.055 31.439 32.500 -0.009 0.000 0.716 110 K HN 0.368 nan 8.250 nan 0.000 0.444 111 G N -0.836 108.029 108.800 0.109 0.000 2.985 111 G HA2 0.182 4.141 3.960 -0.003 0.000 0.209 111 G HA3 0.182 4.141 3.960 -0.003 0.000 0.209 111 G C 0.782 175.804 174.900 0.202 0.000 1.165 111 G CA 0.553 45.716 45.100 0.105 0.000 0.776 111 G HN 0.395 nan 8.290 nan 0.000 0.541 112 G N -1.332 107.595 108.800 0.212 0.000 2.144 112 G HA2 0.146 4.105 3.960 -0.003 0.000 0.218 112 G HA3 0.146 4.105 3.960 -0.003 0.000 0.218 112 G C 0.534 175.543 174.900 0.181 0.000 0.988 112 G CA 0.103 45.310 45.100 0.179 0.000 0.659 112 G HN 1.265 nan 8.290 nan 0.000 0.522 113 A N -0.415 122.527 122.820 0.202 0.000 2.483 113 A HA 0.686 5.004 4.320 -0.003 0.000 0.238 113 A C 1.286 178.974 177.584 0.173 0.000 1.070 113 A CA 1.397 53.456 52.037 0.036 0.000 0.770 113 A CB 0.463 19.373 19.000 -0.150 0.000 1.008 113 A HN 0.266 nan 8.150 nan 0.000 0.497 114 K N 0.074 120.469 120.400 -0.008 0.000 2.099 114 K HA 0.150 4.469 4.320 -0.003 0.000 0.203 114 K C 0.023 176.616 176.600 -0.011 0.000 1.047 114 K CA 1.324 57.576 56.287 -0.058 0.000 0.963 114 K CB 0.185 32.543 32.500 -0.237 0.000 0.759 114 K HN 0.562 nan 8.250 nan 0.000 0.451 115 K N 0.040 120.313 120.400 -0.211 0.000 2.498 115 K HA 0.419 4.737 4.320 -0.003 0.000 0.254 115 K C -1.324 175.183 176.600 -0.155 0.000 0.933 115 K CA -0.711 55.483 56.287 -0.155 0.000 0.806 115 K CB 2.545 34.740 32.500 -0.508 0.000 1.301 115 K HN -0.264 nan 8.250 nan 0.000 0.432 116 V N 3.163 123.046 119.914 -0.052 0.000 2.604 116 V HA 0.508 4.626 4.120 -0.003 0.000 0.305 116 V C -0.516 175.585 176.094 0.011 0.000 1.043 116 V CA -0.934 61.305 62.300 -0.102 0.000 0.888 116 V CB 1.719 33.458 31.823 -0.139 0.000 0.995 116 V HN 0.553 nan 8.190 nan 0.000 0.429 117 I N 5.506 126.079 120.570 0.005 0.000 2.390 117 I HA 0.422 4.591 4.170 -0.003 0.000 0.283 117 I C -0.406 175.762 176.117 0.085 0.000 1.016 117 I CA -0.127 61.211 61.300 0.063 0.000 1.151 117 I CB 1.320 39.348 38.000 0.046 0.000 1.293 117 I HN 0.352 nan 8.210 nan 0.000 0.458 118 I N 4.933 125.577 120.570 0.123 0.000 2.396 118 I HA 0.085 4.253 4.170 -0.003 0.000 0.289 118 I C 1.110 177.334 176.117 0.179 0.000 1.056 118 I CA 0.346 61.734 61.300 0.146 0.000 1.365 118 I CB 0.976 39.064 38.000 0.146 0.000 1.407 118 I HN 0.641 nan 8.210 nan 0.000 0.509 119 S N 5.135 120.954 115.700 0.198 0.000 2.994 119 S HA 0.742 5.210 4.470 -0.003 0.000 0.247 119 S C 0.155 174.880 174.600 0.207 0.000 1.323 119 S CA -0.207 58.178 58.200 0.307 0.000 1.246 119 S CB -0.407 62.982 63.200 0.315 0.000 0.994 119 S HN 0.776 nan 8.310 nan 0.000 0.484 120 A N 0.830 123.755 122.820 0.175 0.000 2.601 120 A HA 0.778 5.097 4.320 -0.003 0.000 0.291 120 A C -3.303 174.341 177.584 0.100 0.000 1.075 120 A CA -1.719 50.369 52.037 0.086 0.000 0.671 120 A CB 0.233 19.262 19.000 0.049 0.000 1.277 120 A HN 0.285 nan 8.150 nan 0.000 0.417 121 P HA 0.208 nan 4.420 nan 0.000 0.266 121 P C -0.281 177.051 177.300 0.054 0.000 1.193 121 P CA 0.492 63.625 63.100 0.055 0.000 0.770 121 P CB 0.712 32.430 31.700 0.030 0.000 0.836 122 S N 1.212 116.942 115.700 0.050 0.000 2.542 122 S HA 0.590 5.059 4.470 -0.003 0.000 0.293 122 S C 0.941 175.562 174.600 0.035 0.000 1.089 122 S CA -0.251 57.982 58.200 0.054 0.000 0.961 122 S CB 1.046 64.289 63.200 0.072 0.000 1.062 122 S HN 0.349 nan 8.310 nan 0.000 0.483 123 A N 2.342 125.183 122.820 0.035 0.000 2.119 123 A HA 0.071 4.390 4.320 -0.003 0.000 0.217 123 A C 1.099 178.697 177.584 0.024 0.000 1.153 123 A CA 1.709 53.761 52.037 0.024 0.000 0.692 123 A CB -0.330 18.685 19.000 0.025 0.000 0.799 123 A HN 0.903 nan 8.150 nan 0.000 0.458 124 D N -2.414 118.008 120.400 0.035 0.000 2.204 124 D HA 0.264 4.903 4.640 -0.003 0.000 0.337 124 D C 0.609 176.937 176.300 0.047 0.000 1.054 124 D CA 0.481 54.502 54.000 0.036 0.000 0.869 124 D CB -0.827 39.998 40.800 0.042 0.000 1.548 124 D HN 0.262 nan 8.370 nan 0.000 0.530 125 A N 2.163 125.022 122.820 0.065 0.000 2.425 125 A HA 0.533 4.852 4.320 -0.003 0.000 0.249 125 A C -2.237 175.384 177.584 0.062 0.000 1.084 125 A CA -0.925 51.167 52.037 0.091 0.000 0.781 125 A CB -0.099 18.974 19.000 0.121 0.000 1.019 125 A HN 0.034 nan 8.150 nan 0.000 0.490 126 P HA 0.097 nan 4.420 nan 0.000 0.265 126 P C -0.660 176.542 177.300 -0.164 0.000 1.193 126 P CA 0.597 63.664 63.100 -0.056 0.000 0.765 126 P CB 0.414 32.139 31.700 0.041 0.000 0.823 127 M N 3.147 122.522 119.600 -0.375 0.000 2.268 127 M HA 0.427 4.905 4.480 -0.003 0.000 0.344 127 M C -0.549 175.373 176.300 -0.630 0.000 1.106 127 M CA -0.370 54.751 55.300 -0.298 0.000 1.010 127 M CB 0.935 33.453 32.600 -0.136 0.000 1.649 127 M HN 0.189 nan 8.290 nan 0.000 0.443 128 F N 1.421 121.397 119.950 0.043 0.000 2.532 128 F HA 0.646 5.171 4.527 -0.003 0.000 0.321 128 F C -0.345 175.448 175.800 -0.012 0.000 1.089 128 F CA -0.915 57.093 58.000 0.014 0.000 0.926 128 F CB 1.862 40.865 39.000 0.004 0.000 1.168 128 F HN 0.127 nan 8.300 nan 0.000 0.459 129 V N 2.075 122.068 119.914 0.132 0.000 2.443 129 V HA 0.223 4.341 4.120 -0.003 0.000 0.293 129 V C -0.451 175.667 176.094 0.040 0.000 1.021 129 V CA -1.145 61.189 62.300 0.057 0.000 0.848 129 V CB 1.421 33.258 31.823 0.023 0.000 0.998 129 V HN 0.902 nan 8.190 nan 0.000 0.424 130 C N 4.376 123.672 119.300 -0.006 0.000 2.538 130 C HA 0.418 4.877 4.460 -0.003 0.000 0.408 130 C C 1.765 176.739 174.990 -0.027 0.000 1.421 130 C CA 1.365 60.356 59.018 -0.045 0.000 1.642 130 C CB -0.829 26.872 27.740 -0.065 0.000 2.553 130 C HN 1.412 nan 8.230 nan 0.000 0.604 131 G N 2.219 110.998 108.800 -0.035 0.000 2.217 131 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.246 131 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.246 131 G C 0.401 175.296 174.900 -0.007 0.000 0.990 131 G CA 0.423 45.511 45.100 -0.019 0.000 0.627 131 G HN 0.635 nan 8.290 nan 0.000 0.522 132 V N 0.701 120.617 119.914 0.003 0.000 2.948 132 V HA 0.245 4.363 4.120 -0.003 0.000 0.234 132 V C 1.376 177.489 176.094 0.031 0.000 1.205 132 V CA 1.703 64.012 62.300 0.015 0.000 1.234 132 V CB 0.403 32.234 31.823 0.013 0.000 1.020 132 V HN 0.708 nan 8.190 nan 0.000 0.491 133 N N -0.589 118.150 118.700 0.065 0.000 2.390 133 N HA 0.168 4.906 4.740 -0.003 0.000 0.259 133 N C 0.772 176.420 175.510 0.231 0.000 1.395 133 N CA -0.081 53.038 53.050 0.115 0.000 0.852 133 N CB -0.232 38.302 38.487 0.078 0.000 1.371 133 N HN 0.341 nan 8.380 nan 0.000 0.491 134 L N 0.291 121.566 121.223 0.086 0.000 2.191 134 L HA -0.003 4.336 4.340 -0.003 0.000 0.212 134 L C 1.549 178.390 176.870 -0.049 0.000 1.103 134 L CA 1.051 55.831 54.840 -0.101 0.000 0.769 134 L CB -0.097 41.645 42.059 -0.528 0.000 0.908 134 L HN 0.116 nan 8.230 nan 0.000 0.438 135 E N 0.372 120.597 120.200 0.041 0.000 2.472 135 E HA -0.139 4.210 4.350 -0.003 0.000 0.200 135 E C 1.583 178.287 176.600 0.174 0.000 1.046 135 E CA 0.672 57.146 56.400 0.122 0.000 0.871 135 E CB -0.046 29.705 29.700 0.085 0.000 0.806 135 E HN 0.495 nan 8.360 nan 0.000 0.533 136 K N 0.129 120.680 120.400 0.252 0.000 2.444 136 K HA -0.016 4.302 4.320 -0.003 0.000 0.193 136 K C 0.558 177.371 176.600 0.356 0.000 1.024 136 K CA -0.255 56.199 56.287 0.278 0.000 1.077 136 K CB 0.026 32.691 32.500 0.275 0.000 0.833 136 K HN 0.098 nan 8.250 nan 0.000 0.517 137 Y N 2.809 123.220 120.300 0.185 0.000 2.511 137 Y HA -0.021 4.527 4.550 -0.002 0.000 0.332 137 Y C 0.223 176.153 175.900 0.049 0.000 1.177 137 Y CA -0.484 57.591 58.100 -0.042 0.000 1.422 137 Y CB 0.554 38.765 38.460 -0.414 0.000 1.271 137 Y HN -0.007 nan 8.280 nan 0.000 0.550 138 S N 4.350 119.546 115.700 -0.841 0.000 2.599 138 S HA 0.343 4.812 4.470 -0.003 0.000 0.287 138 S C 0.127 174.194 174.600 -0.888 0.000 1.105 138 S CA -0.668 57.137 58.200 -0.658 0.000 0.899 138 S CB 1.808 64.853 63.200 -0.257 0.000 1.100 138 S HN 0.790 nan 8.310 nan 0.000 0.482 139 K N 0.277 120.411 120.400 -0.442 0.000 2.442 139 K HA -0.068 4.250 4.320 -0.003 0.000 0.198 139 K C 0.698 177.218 176.600 -0.133 0.000 1.042 139 K CA 1.375 57.531 56.287 -0.218 0.000 0.958 139 K CB -0.460 32.007 32.500 -0.054 0.000 0.766 139 K HN 0.733 nan 8.250 nan 0.000 0.474 140 D N 0.795 121.102 120.400 -0.155 0.000 2.355 140 D HA -0.073 4.566 4.640 -0.003 0.000 0.218 140 D C 0.393 176.656 176.300 -0.063 0.000 1.004 140 D CA 0.101 54.047 54.000 -0.091 0.000 0.880 140 D CB -0.012 40.742 40.800 -0.076 0.000 0.911 140 D HN 0.268 nan 8.370 nan 0.000 0.528 141 M N 1.034 120.585 119.600 -0.082 0.000 2.194 141 M HA 0.154 4.633 4.480 -0.003 0.000 0.347 141 M C 1.055 177.426 176.300 0.119 0.000 1.439 141 M CA 0.024 55.348 55.300 0.040 0.000 1.131 141 M CB 1.522 34.175 32.600 0.090 0.000 1.733 141 M HN -0.239 nan 8.290 nan 0.000 0.467 142 K N 1.768 122.239 120.400 0.119 0.000 2.334 142 K HA 0.228 4.547 4.320 -0.003 0.000 0.195 142 K C -0.350 176.427 176.600 0.296 0.000 1.045 142 K CA 0.407 56.790 56.287 0.161 0.000 1.004 142 K CB 0.832 33.347 32.500 0.025 0.000 0.837 142 K HN 0.431 nan 8.250 nan 0.000 0.510 143 V N 2.393 122.465 119.914 0.262 0.000 2.531 143 V HA 0.298 4.416 4.120 -0.003 0.000 0.301 143 V C -0.431 175.801 176.094 0.230 0.000 1.034 143 V CA -0.899 61.539 62.300 0.230 0.000 0.865 143 V CB 1.673 33.627 31.823 0.218 0.000 0.995 143 V HN -0.015 nan 8.190 nan 0.000 0.424 144 V N 1.912 121.964 119.914 0.230 0.000 3.141 144 V HA 0.976 5.094 4.120 -0.003 0.000 0.312 144 V C -0.419 175.820 176.094 0.241 0.000 1.157 144 V CA -0.630 61.854 62.300 0.307 0.000 1.041 144 V CB 2.268 34.340 31.823 0.415 0.000 1.071 144 V HN 0.872 nan 8.190 nan 0.000 0.441 145 S N 0.520 116.376 115.700 0.260 0.000 2.526 145 S HA 0.447 4.916 4.470 -0.003 0.000 0.293 145 S C 0.057 174.788 174.600 0.217 0.000 1.092 145 S CA -0.456 57.860 58.200 0.194 0.000 0.980 145 S CB 1.620 64.900 63.200 0.133 0.000 1.048 145 S HN 1.006 nan 8.310 nan 0.000 0.483 146 N N 2.224 121.042 118.700 0.197 0.000 2.276 146 N HA 0.308 5.047 4.740 -0.003 0.000 0.212 146 N C 0.727 176.373 175.510 0.226 0.000 1.127 146 N CA 0.509 53.654 53.050 0.158 0.000 0.834 146 N CB -0.083 38.408 38.487 0.007 0.000 1.014 146 N HN 0.953 nan 8.380 nan 0.000 0.491 147 A N 0.307 123.252 122.820 0.209 0.000 5.953 147 A HA -0.237 4.082 4.320 -0.003 0.000 0.267 147 A C 0.239 177.971 177.584 0.247 0.000 2.116 147 A CA 0.759 52.898 52.037 0.170 0.000 0.711 147 A CB -1.863 17.201 19.000 0.107 0.000 1.100 147 A HN 0.568 nan 8.150 nan 0.000 0.364 151 T N 2.907 117.425 114.554 -0.061 0.000 2.788 151 T HA -0.062 4.287 4.350 -0.003 0.000 0.268 151 T C 1.811 176.481 174.700 -0.050 0.000 1.044 151 T CA 1.118 63.194 62.100 -0.039 0.000 1.139 151 T CB -0.280 68.596 68.868 0.013 0.000 0.867 151 T HN 0.328 nan 8.240 nan 0.000 0.454 152 N N 0.440 119.129 118.700 -0.019 0.000 2.309 152 N HA -0.085 4.654 4.740 -0.003 0.000 0.182 152 N C 2.132 177.583 175.510 -0.098 0.000 1.018 152 N CA 0.839 53.880 53.050 -0.015 0.000 0.876 152 N CB -0.286 38.246 38.487 0.075 0.000 0.972 152 N HN 0.396 nan 8.380 nan 0.000 0.434 153 C N 0.687 119.821 119.300 -0.276 0.000 2.486 153 C HA 0.138 4.596 4.460 -0.003 0.000 0.279 153 C C 2.654 177.538 174.990 -0.177 0.000 1.302 153 C CA -0.056 58.773 59.018 -0.315 0.000 1.720 153 C CB -1.156 26.080 27.740 -0.840 0.000 2.030 153 C HN 0.371 nan 8.230 nan 0.000 0.490 154 L N 0.970 122.088 121.223 -0.175 0.000 2.044 154 L HA 0.018 4.356 4.340 -0.003 0.000 0.205 154 L C 2.887 179.731 176.870 -0.044 0.000 1.075 154 L CA 1.727 56.513 54.840 -0.090 0.000 0.747 154 L CB -0.682 41.329 42.059 -0.080 0.000 0.903 154 L HN 0.452 nan 8.230 nan 0.000 0.435 155 A N 0.546 123.340 122.820 -0.043 0.000 1.883 155 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 155 A C -0.184 177.397 177.584 -0.005 0.000 1.186 155 A CA 1.634 53.658 52.037 -0.021 0.000 0.624 155 A CB -1.862 17.127 19.000 -0.019 0.000 0.822 155 A HN 0.338 nan 8.150 nan 0.000 0.444 156 P HA -0.146 nan 4.420 nan 0.000 0.216 156 P C 1.675 178.986 177.300 0.019 0.000 1.157 156 P CA 1.514 64.620 63.100 0.010 0.000 0.880 156 P CB -0.098 31.611 31.700 0.015 0.000 0.791 157 V N -0.408 119.523 119.914 0.029 0.000 2.379 157 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 157 V C 2.389 178.516 176.094 0.054 0.000 1.044 157 V CA 2.148 64.480 62.300 0.053 0.000 1.036 157 V CB -1.567 30.307 31.823 0.086 0.000 0.664 157 V HN 0.084 nan 8.190 nan 0.000 0.453 158 A N -0.282 122.562 122.820 0.039 0.000 1.902 158 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 158 A C 2.321 179.945 177.584 0.066 0.000 1.181 158 A CA 2.118 54.182 52.037 0.044 0.000 0.623 158 A CB -0.489 18.515 19.000 0.007 0.000 0.818 158 A HN 0.520 nan 8.150 nan 0.000 0.443 159 K N -0.126 120.302 120.400 0.046 0.000 2.032 159 K HA -0.137 4.181 4.320 -0.003 0.000 0.209 159 K C 1.829 178.454 176.600 0.041 0.000 1.048 159 K CA 1.917 58.236 56.287 0.054 0.000 0.927 159 K CB -0.350 32.165 32.500 0.026 0.000 0.712 159 K HN 0.224 nan 8.250 nan 0.000 0.441 160 V N 1.776 121.700 119.914 0.015 0.000 2.343 160 V HA -0.254 3.865 4.120 -0.003 0.000 0.247 160 V C 2.384 178.471 176.094 -0.012 0.000 1.051 160 V CA 1.651 63.936 62.300 -0.024 0.000 1.036 160 V CB -0.354 31.446 31.823 -0.038 0.000 0.654 160 V HN 0.320 nan 8.190 nan 0.000 0.451 161 L N -0.892 120.386 121.223 0.091 0.000 2.056 161 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 161 L C 2.606 179.583 176.870 0.179 0.000 1.078 161 L CA 1.756 56.726 54.840 0.217 0.000 0.749 161 L CB -0.714 41.486 42.059 0.235 0.000 0.901 161 L HN 0.406 nan 8.230 nan 0.000 0.433 162 H N 0.383 119.470 119.070 0.028 0.000 2.326 162 H HA -0.146 4.409 4.556 -0.002 0.000 0.301 162 H C 2.146 177.443 175.328 -0.051 0.000 1.081 162 H CA 1.804 57.857 56.048 0.009 0.000 1.334 162 H CB 0.115 29.880 29.762 0.006 0.000 1.385 162 H HN 0.258 nan 8.280 nan 0.000 0.504 163 E N -0.533 119.584 120.200 -0.139 0.000 2.118 163 E HA -0.180 4.169 4.350 -0.003 0.000 0.195 163 E C 1.764 178.177 176.600 -0.311 0.000 0.992 163 E CA 1.506 57.768 56.400 -0.230 0.000 0.804 163 E CB 0.006 29.611 29.700 -0.158 0.000 0.741 163 E HN 0.564 nan 8.360 nan 0.000 0.458 164 N N -1.131 117.301 118.700 -0.447 0.000 2.336 164 N HA -0.008 4.731 4.740 -0.003 0.000 0.177 164 N C 0.692 175.709 175.510 -0.822 0.000 1.018 164 N CA 0.879 53.442 53.050 -0.812 0.000 0.878 164 N CB 0.269 37.909 38.487 -1.411 0.000 0.997 164 N HN 0.078 nan 8.380 nan 0.000 0.433 165 F N -0.434 119.499 119.950 -0.028 0.000 2.880 165 F HA 0.342 4.867 4.527 -0.003 0.000 0.346 165 F C -0.374 175.437 175.800 0.018 0.000 1.054 165 F CA -0.464 57.537 58.000 0.001 0.000 1.151 165 F CB 0.116 39.131 39.000 0.024 0.000 1.066 165 F HN -0.200 nan 8.300 nan 0.000 0.566 166 E N 1.815 122.081 120.200 0.111 0.000 7.494 166 E HA -0.186 4.163 4.350 -0.003 0.000 0.356 166 E C -0.926 175.857 176.600 0.305 0.000 0.670 166 E CA -0.048 56.456 56.400 0.173 0.000 1.219 166 E CB -0.325 29.433 29.700 0.096 0.000 0.933 166 E HN 0.316 nan 8.360 nan 0.000 0.264 167 I N 6.105 126.933 120.570 0.431 0.000 2.337 167 I HA 0.042 4.210 4.170 -0.003 0.000 0.291 167 I C 1.554 177.754 176.117 0.138 0.000 1.046 167 I CA -0.525 60.895 61.300 0.201 0.000 1.324 167 I CB 1.083 39.133 38.000 0.083 0.000 1.409 167 I HN 0.409 nan 8.210 nan 0.000 0.494 168 V N 5.688 125.675 119.914 0.121 0.000 2.331 168 V HA -0.035 4.084 4.120 -0.003 0.000 0.242 168 V C 0.662 176.792 176.094 0.060 0.000 1.034 168 V CA 1.240 63.593 62.300 0.088 0.000 1.027 168 V CB -0.457 31.416 31.823 0.083 0.000 0.667 168 V HN 0.906 nan 8.190 nan 0.000 0.457 169 E N -0.969 119.274 120.200 0.073 0.000 2.390 169 E HA 0.609 4.958 4.350 -0.003 0.000 0.280 169 E C -0.680 175.966 176.600 0.075 0.000 0.992 169 E CA -0.563 55.871 56.400 0.056 0.000 0.790 169 E CB 2.144 31.873 29.700 0.050 0.000 1.248 169 E HN 0.185 nan 8.360 nan 0.000 0.447 170 G N 1.006 109.836 108.800 0.049 0.000 2.690 170 G HA2 0.612 4.570 3.960 -0.003 0.000 0.293 170 G HA3 0.612 4.570 3.960 -0.003 0.000 0.293 170 G C -1.552 173.367 174.900 0.030 0.000 1.399 170 G CA -0.873 44.257 45.100 0.049 0.000 0.890 170 G HN 0.359 nan 8.290 nan 0.000 0.485 171 L N 0.789 122.028 121.223 0.026 0.000 2.410 171 L HA 0.664 5.003 4.340 -0.003 0.000 0.270 171 L C -0.183 176.684 176.870 -0.004 0.000 0.983 171 L CA -0.888 53.959 54.840 0.012 0.000 0.822 171 L CB 2.306 44.382 42.059 0.028 0.000 1.285 171 L HN 0.798 nan 8.230 nan 0.000 0.409 172 M N 0.999 120.592 119.600 -0.012 0.000 2.535 172 M HA 0.735 5.213 4.480 -0.003 0.000 0.314 172 M C -0.870 175.421 176.300 -0.015 0.000 1.153 172 M CA -0.134 55.157 55.300 -0.015 0.000 0.924 172 M CB 2.170 34.760 32.600 -0.017 0.000 1.710 172 M HN 0.243 nan 8.290 nan 0.000 0.451 173 T N 1.014 115.568 114.554 -0.000 0.000 2.829 173 T HA 0.524 4.873 4.350 -0.003 0.000 0.280 173 T C -0.853 173.874 174.700 0.045 0.000 0.999 173 T CA -0.577 61.531 62.100 0.014 0.000 0.983 173 T CB 1.650 70.567 68.868 0.082 0.000 0.968 173 T HN 0.809 nan 8.240 nan 0.000 0.446 174 T N 2.671 117.268 114.554 0.071 0.000 2.749 174 T HA 0.455 4.804 4.350 -0.003 0.000 0.287 174 T C -0.294 174.514 174.700 0.180 0.000 0.970 174 T CA -0.539 61.647 62.100 0.144 0.000 0.980 174 T CB 0.187 69.203 68.868 0.245 0.000 0.924 174 T HN 0.318 nan 8.240 nan 0.000 0.456 175 V N 7.802 127.802 119.914 0.144 0.000 2.389 175 V HA 0.302 4.421 4.120 -0.003 0.000 0.264 175 V C 0.225 176.404 176.094 0.142 0.000 1.049 175 V CA -0.571 61.829 62.300 0.166 0.000 0.932 175 V CB 0.152 32.023 31.823 0.080 0.000 1.011 175 V HN 0.809 nan 8.190 nan 0.000 0.475 176 H N 4.230 123.342 119.070 0.069 0.000 2.529 176 H HA 0.674 5.226 4.556 -0.007 0.000 0.348 176 H C 0.071 175.413 175.328 0.023 0.000 1.079 176 H CA -0.249 55.817 56.048 0.030 0.000 1.198 176 H CB 1.974 31.770 29.762 0.056 0.000 1.521 176 H HN 0.701 nan 8.280 nan 0.000 0.514 177 A N 3.763 126.643 122.820 0.099 0.000 2.455 177 A HA 0.288 4.607 4.320 -0.003 0.000 0.244 177 A C 0.549 178.262 177.584 0.214 0.000 1.099 177 A CA 0.144 52.250 52.037 0.115 0.000 0.786 177 A CB -0.207 18.801 19.000 0.014 0.000 1.051 177 A HN 0.638 nan 8.150 nan 0.000 0.508 178 V N -0.441 119.545 119.914 0.119 0.000 2.924 178 V HA 0.596 4.714 4.120 -0.003 0.000 0.305 178 V C 0.428 176.582 176.094 0.099 0.000 1.073 178 V CA 0.326 62.683 62.300 0.096 0.000 1.098 178 V CB 0.441 32.297 31.823 0.055 0.000 1.000 178 V HN 1.403 nan 8.190 nan 0.000 0.484 179 T N 0.364 114.963 114.554 0.075 0.000 2.883 179 T HA 0.751 5.100 4.350 -0.003 0.000 0.284 179 T C 0.995 175.717 174.700 0.037 0.000 1.041 179 T CA -0.309 61.830 62.100 0.066 0.000 1.007 179 T CB 1.539 70.454 68.868 0.079 0.000 1.220 179 T HN 1.404 nan 8.240 nan 0.000 0.552 180 A N 0.436 123.275 122.820 0.031 0.000 2.125 180 A HA 0.052 4.370 4.320 -0.003 0.000 0.219 180 A C 2.222 179.811 177.584 0.008 0.000 1.156 180 A CA 1.833 53.882 52.037 0.020 0.000 0.671 180 A CB -1.575 17.437 19.000 0.019 0.000 0.794 180 A HN 1.087 nan 8.150 nan 0.000 0.459 181 T N -2.520 112.037 114.554 0.005 0.000 3.085 181 T HA 0.083 4.431 4.350 -0.003 0.000 0.263 181 T C 0.910 175.609 174.700 -0.001 0.000 1.127 181 T CA 0.282 62.380 62.100 -0.004 0.000 1.103 181 T CB -0.142 68.719 68.868 -0.011 0.000 0.921 181 T HN 0.579 nan 8.240 nan 0.000 0.510 182 Q N 0.633 120.436 119.800 0.005 0.000 2.316 182 Q HA 0.443 4.781 4.340 -0.003 0.000 0.215 182 Q C -0.332 175.672 176.000 0.008 0.000 1.020 182 Q CA -0.564 55.244 55.803 0.008 0.000 0.970 182 Q CB 0.691 29.437 28.738 0.013 0.000 1.187 182 Q HN 0.136 nan 8.270 nan 0.000 0.546 183 K N 0.471 120.876 120.400 0.008 0.000 2.371 183 K HA 0.209 4.528 4.320 -0.003 0.000 0.251 183 K C 0.655 177.258 176.600 0.006 0.000 0.934 183 K CA -0.219 56.070 56.287 0.004 0.000 0.798 183 K CB 1.864 34.364 32.500 -0.000 0.000 1.204 183 K HN 0.781 nan 8.250 nan 0.000 0.427 184 T N -2.259 112.298 114.554 0.005 0.000 2.821 184 T HA -0.040 4.309 4.350 -0.003 0.000 0.267 184 T C 1.231 175.932 174.700 0.003 0.000 1.046 184 T CA 0.883 62.986 62.100 0.005 0.000 1.139 184 T CB -0.338 68.533 68.868 0.005 0.000 0.871 184 T HN 0.433 nan 8.240 nan 0.000 0.454 185 V N -2.134 117.779 119.914 -0.001 0.000 3.130 185 V HA 0.569 4.688 4.120 -0.003 0.000 0.310 185 V C -1.592 174.497 176.094 -0.008 0.000 1.158 185 V CA -1.659 60.638 62.300 -0.004 0.000 1.029 185 V CB 1.662 33.481 31.823 -0.007 0.000 1.057 185 V HN -0.069 nan 8.190 nan 0.000 0.436 186 D N 1.996 122.389 120.400 -0.012 0.000 2.479 186 D HA 0.493 5.132 4.640 -0.003 0.000 0.257 186 D C 0.409 176.691 176.300 -0.030 0.000 1.230 186 D CA 1.691 55.680 54.000 -0.020 0.000 0.912 186 D CB 0.690 41.475 40.800 -0.025 0.000 1.130 186 D HN 1.149 nan 8.370 nan 0.000 0.515 187 G N 1.852 110.633 108.800 -0.032 0.000 2.788 187 G HA2 0.580 4.539 3.960 -0.003 0.000 0.293 187 G HA3 0.580 4.539 3.960 -0.003 0.000 0.293 187 G C -2.942 171.929 174.900 -0.048 0.000 1.392 187 G CA -1.213 43.863 45.100 -0.040 0.000 0.810 187 G HN 0.147 nan 8.290 nan 0.000 0.508 188 P HA 0.372 nan 4.420 nan 0.000 0.271 188 P C -0.631 176.660 177.300 -0.016 0.000 1.233 188 P CA 0.055 63.122 63.100 -0.055 0.000 0.764 188 P CB 1.482 33.155 31.700 -0.046 0.000 0.825 189 S N 2.317 118.022 115.700 0.009 0.000 2.389 189 S HA 0.493 4.962 4.470 -0.003 0.000 0.201 189 S C 1.081 175.775 174.600 0.157 0.000 1.422 189 S CA -0.251 57.987 58.200 0.065 0.000 1.216 189 S CB -0.060 63.184 63.200 0.073 0.000 1.130 189 S HN 0.373 nan 8.310 nan 0.000 0.465 190 A N 4.093 126.997 122.820 0.139 0.000 1.930 190 A HA 0.023 4.342 4.320 -0.003 0.000 0.217 190 A C 1.859 179.618 177.584 0.293 0.000 1.175 190 A CA 1.080 53.260 52.037 0.239 0.000 0.627 190 A CB -0.195 18.891 19.000 0.143 0.000 0.815 190 A HN 0.721 nan 8.150 nan 0.000 0.443 191 K N -0.903 119.586 120.400 0.149 0.000 2.487 191 K HA 0.001 4.319 4.320 -0.003 0.000 0.192 191 K C -0.554 176.073 176.600 0.045 0.000 1.027 191 K CA 0.694 57.023 56.287 0.070 0.000 1.054 191 K CB 0.137 32.656 32.500 0.031 0.000 0.824 191 K HN 0.409 nan 8.250 nan 0.000 0.510 192 D N -1.047 119.428 120.400 0.126 0.000 2.351 192 D HA 0.041 4.680 4.640 -0.003 0.000 0.235 192 D C 0.036 176.479 176.300 0.238 0.000 1.331 192 D CA -0.491 53.564 54.000 0.091 0.000 0.959 192 D CB 0.100 40.923 40.800 0.038 0.000 1.432 192 D HN -0.161 nan 8.370 nan 0.000 0.544 193 W N 2.620 123.911 121.300 -0.014 0.000 2.358 193 W HA 0.009 4.667 4.660 -0.005 0.000 0.303 193 W C 1.965 178.479 176.519 -0.008 0.000 1.208 193 W CA 0.527 57.866 57.345 -0.010 0.000 1.274 193 W CB -0.514 28.942 29.460 -0.007 0.000 1.138 193 W HN 0.435 nan 8.180 nan 0.000 0.515 194 R N -0.645 119.985 120.500 0.217 0.000 2.120 194 R HA -0.067 4.271 4.340 -0.003 0.000 0.234 194 R C 2.414 178.764 176.300 0.084 0.000 1.123 194 R CA 1.387 57.562 56.100 0.125 0.000 0.975 194 R CB -1.167 29.184 30.300 0.084 0.000 0.866 194 R HN 0.206 nan 8.270 nan 0.000 0.446 195 G N 0.107 108.952 108.800 0.075 0.000 2.598 195 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.215 195 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.215 195 G C 1.291 176.216 174.900 0.041 0.000 1.131 195 G CA 0.586 45.711 45.100 0.041 0.000 0.785 195 G HN 0.441 nan 8.290 nan 0.000 0.539 196 G N 0.023 108.855 108.800 0.054 0.000 2.623 196 G HA2 0.044 4.003 3.960 -0.003 0.000 0.214 196 G HA3 0.044 4.003 3.960 -0.003 0.000 0.214 196 G C 0.969 175.877 174.900 0.013 0.000 1.138 196 G CA -0.427 44.688 45.100 0.025 0.000 0.794 196 G HN 0.157 nan 8.290 nan 0.000 0.535 197 R N 0.704 121.219 120.500 0.025 0.000 2.641 197 R HA 0.252 4.590 4.340 -0.003 0.000 0.269 197 R C 0.801 177.111 176.300 0.016 0.000 1.074 197 R CA -0.457 55.654 56.100 0.018 0.000 1.133 197 R CB 0.002 30.321 30.300 0.031 0.000 1.029 197 R HN 0.076 nan 8.270 nan 0.000 0.488 198 G N 0.664 109.470 108.800 0.010 0.000 2.202 198 G HA2 0.150 4.109 3.960 -0.003 0.000 0.251 198 G HA3 0.150 4.109 3.960 -0.003 0.000 0.251 198 G C 1.007 175.916 174.900 0.015 0.000 1.219 198 G CA 0.300 45.406 45.100 0.009 0.000 0.943 198 G HN 0.678 nan 8.290 nan 0.000 0.465 199 A N 3.164 125.994 122.820 0.016 0.000 1.930 199 A HA 0.192 4.510 4.320 -0.003 0.000 0.217 199 A C 2.633 180.231 177.584 0.022 0.000 1.175 199 A CA 2.054 54.105 52.037 0.022 0.000 0.627 199 A CB -0.251 18.762 19.000 0.023 0.000 0.815 199 A HN 1.251 nan 8.150 nan 0.000 0.443 200 A N -1.147 121.683 122.820 0.016 0.000 2.167 200 A HA 0.010 4.329 4.320 -0.003 0.000 0.214 200 A C 1.901 179.492 177.584 0.011 0.000 1.151 200 A CA 1.150 53.195 52.037 0.013 0.000 0.735 200 A CB -0.251 18.754 19.000 0.008 0.000 0.802 200 A HN 0.631 nan 8.150 nan 0.000 0.467 201 Q N -0.444 119.363 119.800 0.012 0.000 2.384 201 Q HA 0.145 4.484 4.340 -0.003 0.000 0.207 201 Q C -0.539 175.468 176.000 0.012 0.000 0.904 201 Q CA 0.136 55.945 55.803 0.009 0.000 0.933 201 Q CB 0.403 29.145 28.738 0.007 0.000 1.077 201 Q HN 0.475 nan 8.270 nan 0.000 0.522 202 N N 0.228 118.939 118.700 0.019 0.000 2.235 202 N HA 0.342 5.081 4.740 -0.003 0.000 0.293 202 N C -1.125 174.406 175.510 0.034 0.000 1.083 202 N CA -0.473 52.592 53.050 0.025 0.000 0.801 202 N CB 1.987 40.494 38.487 0.033 0.000 1.559 202 N HN -0.011 nan 8.380 nan 0.000 0.472 203 I N 2.294 122.881 120.570 0.029 0.000 2.452 203 I HA 0.210 4.378 4.170 -0.003 0.000 0.287 203 I C 0.197 176.380 176.117 0.110 0.000 1.079 203 I CA 0.213 61.544 61.300 0.052 0.000 1.387 203 I CB 0.263 38.248 38.000 -0.024 0.000 1.404 203 I HN 0.250 nan 8.210 nan 0.000 0.522 204 I N 8.822 129.485 120.570 0.155 0.000 2.420 204 I HA 0.307 4.475 4.170 -0.003 0.000 0.282 204 I C -2.319 173.904 176.117 0.177 0.000 1.019 204 I CA -2.112 59.271 61.300 0.139 0.000 1.130 204 I CB 1.498 39.546 38.000 0.080 0.000 1.262 204 I HN 0.235 nan 8.210 nan 0.000 0.454 205 P HA 0.063 nan 4.420 nan 0.000 0.265 205 P C -0.429 176.824 177.300 -0.079 0.000 1.193 205 P CA 0.367 63.453 63.100 -0.023 0.000 0.765 205 P CB 0.806 32.508 31.700 0.003 0.000 0.823 206 S N 0.892 116.492 115.700 -0.167 0.000 2.625 206 S HA 0.601 5.070 4.470 -0.003 0.000 0.271 206 S C -0.687 173.824 174.600 -0.148 0.000 1.161 206 S CA -0.561 57.563 58.200 -0.126 0.000 0.820 206 S CB 0.741 63.868 63.200 -0.122 0.000 1.137 206 S HN 0.438 nan 8.310 nan 0.000 0.470 207 S N 0.646 116.277 115.700 -0.114 0.000 2.669 207 S HA 0.751 5.220 4.470 -0.003 0.000 0.270 207 S C -0.127 174.418 174.600 -0.091 0.000 1.225 207 S CA -0.396 57.744 58.200 -0.100 0.000 0.991 207 S CB 1.385 64.540 63.200 -0.077 0.000 0.987 207 S HN 0.793 nan 8.310 nan 0.000 0.552 208 T N -0.808 113.708 114.554 -0.063 0.000 2.912 208 T HA 0.572 4.921 4.350 -0.003 0.000 0.299 208 T C 1.220 175.909 174.700 -0.018 0.000 1.052 208 T CA -0.095 61.988 62.100 -0.029 0.000 0.996 208 T CB 0.950 69.816 68.868 -0.003 0.000 1.070 208 T HN 0.794 nan 8.240 nan 0.000 0.465 209 G N 2.151 110.952 108.800 0.001 0.000 2.421 209 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.216 209 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.216 209 G C 1.821 176.721 174.900 -0.000 0.000 1.171 209 G CA 1.062 46.163 45.100 0.003 0.000 0.775 209 G HN 1.075 nan 8.290 nan 0.000 0.543 210 A N 1.241 124.064 122.820 0.005 0.000 1.997 210 A HA 0.054 4.372 4.320 -0.003 0.000 0.221 210 A C 2.781 180.354 177.584 -0.019 0.000 1.172 210 A CA 2.539 54.570 52.037 -0.010 0.000 0.645 210 A CB -0.832 18.160 19.000 -0.015 0.000 0.813 210 A HN 0.896 nan 8.150 nan 0.000 0.454 211 A N 1.008 123.816 122.820 -0.020 0.000 1.834 211 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 211 A C 2.163 179.732 177.584 -0.026 0.000 1.203 211 A CA 2.374 54.396 52.037 -0.026 0.000 0.621 211 A CB -0.615 18.367 19.000 -0.030 0.000 0.841 211 A HN 0.698 nan 8.150 nan 0.000 0.446 212 K N -0.410 119.976 120.400 -0.025 0.000 2.002 212 K HA 0.003 4.321 4.320 -0.003 0.000 0.209 212 K C 2.168 178.752 176.600 -0.026 0.000 1.048 212 K CA 1.541 57.813 56.287 -0.025 0.000 0.930 212 K CB -0.861 31.626 32.500 -0.022 0.000 0.714 212 K HN 0.317 nan 8.250 nan 0.000 0.438 213 A N 1.871 124.678 122.820 -0.022 0.000 1.958 213 A HA -0.126 4.192 4.320 -0.003 0.000 0.221 213 A C 2.482 180.046 177.584 -0.033 0.000 1.178 213 A CA 1.990 54.013 52.037 -0.024 0.000 0.642 213 A CB -0.927 18.066 19.000 -0.011 0.000 0.816 213 A HN 0.182 nan 8.150 nan 0.000 0.453 214 V N -0.277 119.617 119.914 -0.033 0.000 2.594 214 V HA -0.157 3.961 4.120 -0.003 0.000 0.253 214 V C 2.664 178.730 176.094 -0.046 0.000 1.069 214 V CA 1.694 63.971 62.300 -0.039 0.000 1.082 214 V CB -1.159 30.641 31.823 -0.038 0.000 0.680 214 V HN 0.650 nan 8.190 nan 0.000 0.469 215 G N -0.231 108.542 108.800 -0.044 0.000 2.443 215 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.219 215 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.219 215 G C 1.650 176.523 174.900 -0.046 0.000 1.131 215 G CA 0.494 45.567 45.100 -0.046 0.000 0.775 215 G HN 0.496 nan 8.290 nan 0.000 0.547 216 K N -0.070 120.300 120.400 -0.049 0.000 2.137 216 K HA 0.108 4.426 4.320 -0.003 0.000 0.202 216 K C 2.471 179.023 176.600 -0.081 0.000 1.052 216 K CA 0.580 56.829 56.287 -0.062 0.000 0.961 216 K CB -0.072 32.389 32.500 -0.066 0.000 0.741 216 K HN 0.180 nan 8.250 nan 0.000 0.452 217 V N 1.731 121.598 119.914 -0.079 0.000 2.453 217 V HA -0.094 4.024 4.120 -0.003 0.000 0.247 217 V C 1.239 177.304 176.094 -0.049 0.000 1.048 217 V CA 1.197 63.448 62.300 -0.081 0.000 1.049 217 V CB -0.202 31.584 31.823 -0.063 0.000 0.672 217 V HN 0.222 nan 8.190 nan 0.000 0.457 218 I N 1.931 122.477 120.570 -0.040 0.000 2.555 218 I HA 0.219 4.388 4.170 -0.003 0.000 0.275 218 I C -1.487 174.608 176.117 -0.036 0.000 1.082 218 I CA -1.456 59.828 61.300 -0.027 0.000 1.167 218 I CB 1.851 39.834 38.000 -0.028 0.000 1.312 218 I HN 0.120 nan 8.210 nan 0.000 0.493 219 P HA -0.207 nan 4.420 nan 0.000 0.221 219 P C 1.161 178.447 177.300 -0.023 0.000 1.145 219 P CA 1.276 64.361 63.100 -0.025 0.000 0.795 219 P CB 0.368 32.059 31.700 -0.016 0.000 0.775 220 E N -0.789 119.404 120.200 -0.011 0.000 2.333 220 E HA -0.116 4.232 4.350 -0.003 0.000 0.198 220 E C 1.107 177.652 176.600 -0.090 0.000 1.007 220 E CA 0.404 56.803 56.400 -0.001 0.000 0.845 220 E CB -0.182 29.580 29.700 0.103 0.000 0.766 220 E HN 0.086 nan 8.360 nan 0.000 0.507 221 L N 0.845 121.988 121.223 -0.133 0.000 2.728 221 L HA 0.162 4.500 4.340 -0.003 0.000 0.238 221 L C -0.195 176.621 176.870 -0.089 0.000 1.143 221 L CA 0.235 54.974 54.840 -0.167 0.000 0.937 221 L CB 0.174 42.113 42.059 -0.200 0.000 1.225 221 L HN -0.044 nan 8.230 nan 0.000 0.507 222 D N -0.111 120.253 120.400 -0.060 0.000 2.487 222 D HA 0.343 4.982 4.640 -0.003 0.000 0.243 222 D C 1.493 177.772 176.300 -0.035 0.000 1.154 222 D CA 1.406 55.381 54.000 -0.042 0.000 0.876 222 D CB 0.559 41.340 40.800 -0.031 0.000 1.161 222 D HN 0.336 nan 8.370 nan 0.000 0.478 223 G N 3.724 112.505 108.800 -0.031 0.000 2.184 223 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.264 223 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.264 223 G C 0.955 175.842 174.900 -0.022 0.000 0.975 223 G CA 0.665 45.751 45.100 -0.023 0.000 0.642 223 G HN 0.595 nan 8.290 nan 0.000 0.536 224 K N -0.675 119.705 120.400 -0.032 0.000 2.358 224 K HA 0.504 4.823 4.320 -0.003 0.000 0.200 224 K C 0.499 177.086 176.600 -0.021 0.000 1.030 224 K CA 0.124 56.395 56.287 -0.026 0.000 1.097 224 K CB 0.737 33.211 32.500 -0.044 0.000 0.862 224 K HN 0.363 nan 8.250 nan 0.000 0.534 225 L N 0.074 121.281 121.223 -0.026 0.000 2.431 225 L HA 0.405 4.743 4.340 -0.003 0.000 0.266 225 L C -0.440 176.418 176.870 -0.020 0.000 0.978 225 L CA -0.564 54.263 54.840 -0.021 0.000 0.822 225 L CB 2.425 44.466 42.059 -0.030 0.000 1.310 225 L HN -0.135 nan 8.230 nan 0.000 0.409 226 T N 0.613 115.157 114.554 -0.016 0.000 2.645 226 T HA 0.909 5.257 4.350 -0.003 0.000 0.300 226 T C -0.882 173.803 174.700 -0.024 0.000 1.210 226 T CA 0.129 62.215 62.100 -0.022 0.000 1.034 226 T CB 2.157 71.011 68.868 -0.022 0.000 1.537 226 T HN 0.946 nan 8.240 nan 0.000 0.492 227 G N 0.372 109.152 108.800 -0.035 0.000 2.321 227 G HA2 0.538 4.497 3.960 -0.003 0.000 0.296 227 G HA3 0.538 4.497 3.960 -0.003 0.000 0.296 227 G C -1.519 173.339 174.900 -0.070 0.000 1.287 227 G CA -0.072 45.001 45.100 -0.044 0.000 0.846 227 G HN 1.060 nan 8.290 nan 0.000 0.508 228 M N -1.512 118.027 119.600 -0.101 0.000 2.843 228 M HA 0.927 5.405 4.480 -0.003 0.000 0.273 228 M C -0.768 175.421 176.300 -0.185 0.000 1.286 228 M CA -1.037 54.164 55.300 -0.165 0.000 0.807 228 M CB 1.804 34.257 32.600 -0.244 0.000 1.684 228 M HN 1.762 nan 8.290 nan 0.000 0.458 229 A N 0.604 123.277 122.820 -0.245 0.000 2.413 229 A HA 0.886 5.205 4.320 -0.003 0.000 0.307 229 A C -1.917 175.454 177.584 -0.355 0.000 1.087 229 A CA -0.543 51.389 52.037 -0.176 0.000 0.750 229 A CB 1.165 20.107 19.000 -0.097 0.000 1.296 229 A HN 0.667 nan 8.150 nan 0.000 0.423 230 F N 1.989 121.955 119.950 0.027 0.000 2.402 230 F HA 0.452 4.977 4.527 -0.003 0.000 0.355 230 F C 0.697 176.519 175.800 0.036 0.000 1.123 230 F CA -0.563 57.448 58.000 0.019 0.000 1.021 230 F CB 1.418 40.429 39.000 0.018 0.000 1.160 230 F HN 0.399 nan 8.300 nan 0.000 0.451 231 R N 2.863 123.464 120.500 0.169 0.000 2.389 231 R HA 0.516 4.854 4.340 -0.003 0.000 0.295 231 R C -0.435 175.946 176.300 0.134 0.000 1.075 231 R CA -0.337 55.837 56.100 0.122 0.000 1.005 231 R CB 0.894 31.219 30.300 0.042 0.000 0.987 231 R HN 0.526 nan 8.270 nan 0.000 0.452 232 V N 0.405 120.392 119.914 0.122 0.000 3.074 232 V HA 0.560 4.678 4.120 -0.003 0.000 0.314 232 V C -2.421 173.712 176.094 0.064 0.000 1.117 232 V CA -2.689 59.661 62.300 0.083 0.000 1.014 232 V CB 2.394 34.261 31.823 0.073 0.000 1.057 232 V HN 0.454 nan 8.190 nan 0.000 0.438 233 P HA 0.227 nan 4.420 nan 0.000 0.232 233 P C -0.192 177.124 177.300 0.027 0.000 1.738 233 P CA 0.389 63.508 63.100 0.032 0.000 0.948 233 P CB -0.656 31.056 31.700 0.020 0.000 1.943 234 T N -3.046 111.529 114.554 0.035 0.000 2.924 234 T HA 0.491 4.840 4.350 -0.003 0.000 0.291 234 T C -2.222 172.488 174.700 0.018 0.000 1.045 234 T CA -2.340 59.773 62.100 0.021 0.000 1.015 234 T CB 2.257 71.142 68.868 0.028 0.000 1.103 234 T HN -0.156 nan 8.240 nan 0.000 0.496 235 P HA 0.204 nan 4.420 nan 0.000 0.239 235 P C -0.096 177.199 177.300 -0.008 0.000 1.188 235 P CA 0.415 63.511 63.100 -0.007 0.000 0.794 235 P CB 0.100 31.780 31.700 -0.032 0.000 0.937 236 N N -1.415 117.276 118.700 -0.016 0.000 3.322 236 N HA 0.300 5.039 4.740 -0.003 0.000 0.233 236 N C -1.927 173.571 175.510 -0.018 0.000 1.399 236 N CA -0.284 52.760 53.050 -0.011 0.000 0.894 236 N CB 0.989 39.472 38.487 -0.006 0.000 1.440 236 N HN -0.273 nan 8.380 nan 0.000 0.503 237 V N 0.038 119.925 119.914 -0.044 0.000 3.345 237 V HA -0.058 4.061 4.120 -0.003 0.000 0.481 237 V C -0.699 175.314 176.094 -0.136 0.000 0.682 237 V CA 0.313 62.582 62.300 -0.052 0.000 2.024 237 V CB -1.461 30.404 31.823 0.071 0.000 2.475 237 V HN 0.802 nan 8.190 nan 0.000 0.501 238 S N 2.247 117.705 115.700 -0.404 0.000 2.704 238 S HA 0.921 5.390 4.470 -0.003 0.000 0.296 238 S C -0.619 173.768 174.600 -0.356 0.000 1.138 238 S CA -0.289 57.612 58.200 -0.498 0.000 0.875 238 S CB 2.581 65.184 63.200 -0.996 0.000 1.151 238 S HN 1.695 nan 8.310 nan 0.000 0.500 239 V N 1.612 121.421 119.914 -0.174 0.000 2.733 239 V HA 0.587 4.706 4.120 -0.003 0.000 0.306 239 V C -1.122 174.950 176.094 -0.037 0.000 1.084 239 V CA -0.474 61.680 62.300 -0.242 0.000 0.905 239 V CB 1.768 33.077 31.823 -0.857 0.000 1.010 239 V HN 0.687 nan 8.190 nan 0.000 0.424 240 V N 5.381 125.307 119.914 0.020 0.000 2.546 240 V HA 0.452 4.570 4.120 -0.003 0.000 0.284 240 V C -0.297 175.731 176.094 -0.110 0.000 1.050 240 V CA -0.067 62.225 62.300 -0.013 0.000 0.981 240 V CB 1.714 33.520 31.823 -0.028 0.000 0.990 240 V HN 0.964 nan 8.190 nan 0.000 0.474 241 D N 4.581 124.938 120.400 -0.071 0.000 2.440 241 D HA 0.347 4.986 4.640 -0.003 0.000 0.252 241 D C -1.226 175.042 176.300 -0.053 0.000 1.180 241 D CA -0.425 53.523 54.000 -0.086 0.000 0.894 241 D CB 1.489 42.248 40.800 -0.068 0.000 1.111 241 D HN 0.309 nan 8.370 nan 0.000 0.544 242 L N 3.443 124.634 121.223 -0.052 0.000 2.305 242 L HA 0.586 4.924 4.340 -0.003 0.000 0.284 242 L C -0.807 176.026 176.870 -0.063 0.000 1.013 242 L CA -0.133 54.685 54.840 -0.035 0.000 0.819 242 L CB 1.804 43.859 42.059 -0.006 0.000 1.227 242 L HN 0.235 nan 8.230 nan 0.000 0.417 243 T N 5.383 119.889 114.554 -0.081 0.000 2.758 243 T HA 0.652 5.000 4.350 -0.003 0.000 0.285 243 T C -0.460 174.178 174.700 -0.104 0.000 0.981 243 T CA -0.432 61.561 62.100 -0.178 0.000 0.965 243 T CB 1.009 69.751 68.868 -0.210 0.000 0.927 243 T HN 0.539 nan 8.240 nan 0.000 0.448 244 V N 1.772 121.620 119.914 -0.111 0.000 2.735 244 V HA 0.694 4.812 4.120 -0.003 0.000 0.310 244 V C -0.466 175.727 176.094 0.165 0.000 1.061 244 V CA -1.480 60.844 62.300 0.041 0.000 0.913 244 V CB 1.864 33.727 31.823 0.066 0.000 1.005 244 V HN 0.729 nan 8.190 nan 0.000 0.428 245 R N 3.159 123.817 120.500 0.263 0.000 2.346 245 R HA 0.764 5.103 4.340 -0.003 0.000 0.311 245 R C -1.089 175.321 176.300 0.183 0.000 0.983 245 R CA -0.568 55.714 56.100 0.303 0.000 0.880 245 R CB 1.704 32.136 30.300 0.221 0.000 1.100 245 R HN 0.686 nan 8.270 nan 0.000 0.453 246 L N 0.563 121.884 121.223 0.164 0.000 2.334 246 L HA 0.400 4.739 4.340 -0.003 0.000 0.272 246 L C 1.520 178.471 176.870 0.134 0.000 1.020 246 L CA -0.469 54.465 54.840 0.156 0.000 0.812 246 L CB 1.780 43.920 42.059 0.135 0.000 1.264 246 L HN 0.838 nan 8.230 nan 0.000 0.439 247 G N 1.152 110.039 108.800 0.145 0.000 2.464 247 G HA2 -0.023 3.936 3.960 -0.003 0.000 0.217 247 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.217 247 G C 0.504 175.467 174.900 0.105 0.000 1.138 247 G CA 0.297 45.463 45.100 0.110 0.000 0.793 247 G HN 0.484 nan 8.290 nan 0.000 0.539 248 K N 0.921 121.407 120.400 0.143 0.000 2.259 248 K HA 0.373 4.692 4.320 -0.003 0.000 0.252 248 K C -0.635 176.038 176.600 0.121 0.000 0.936 248 K CA -0.464 55.906 56.287 0.138 0.000 0.810 248 K CB 2.236 34.849 32.500 0.189 0.000 1.143 248 K HN 0.109 nan 8.250 nan 0.000 0.427 249 E N 1.581 121.831 120.200 0.083 0.000 2.392 249 E HA 0.132 4.480 4.350 -0.003 0.000 0.264 249 E C -0.327 176.293 176.600 0.034 0.000 1.024 249 E CA -0.152 56.277 56.400 0.049 0.000 0.903 249 E CB 0.455 30.180 29.700 0.042 0.000 0.963 249 E HN 0.639 nan 8.360 nan 0.000 0.432 250 C N 0.235 119.514 119.300 -0.034 0.000 3.311 250 C HA 0.636 5.094 4.460 -0.003 0.000 0.325 250 C C 0.034 174.979 174.990 -0.075 0.000 1.352 250 C CA -1.070 57.894 59.018 -0.090 0.000 1.308 250 C CB 0.822 28.342 27.740 -0.367 0.000 1.619 250 C HN 0.774 nan 8.230 nan 0.000 0.469 251 S N -0.102 115.571 115.700 -0.045 0.000 2.730 251 S HA 0.495 4.964 4.470 -0.003 0.000 0.284 251 S C 0.293 174.900 174.600 0.011 0.000 1.153 251 S CA -0.291 57.916 58.200 0.013 0.000 0.995 251 S CB 0.593 63.819 63.200 0.043 0.000 1.058 251 S HN 1.135 nan 8.310 nan 0.000 0.552 252 Y N 0.857 121.140 120.300 -0.028 0.000 2.293 252 Y HA -0.060 4.488 4.550 -0.003 0.000 0.291 252 Y C 1.752 177.682 175.900 0.049 0.000 1.137 252 Y CA 1.797 59.900 58.100 0.004 0.000 1.202 252 Y CB -0.536 37.943 38.460 0.031 0.000 0.990 252 Y HN 0.705 nan 8.280 nan 0.000 0.537 253 D N 0.141 120.576 120.400 0.059 0.000 2.182 253 D HA -0.192 4.447 4.640 -0.003 0.000 0.201 253 D C 1.477 177.762 176.300 -0.025 0.000 0.986 253 D CA 1.637 55.648 54.000 0.017 0.000 0.847 253 D CB -0.174 40.663 40.800 0.061 0.000 0.942 253 D HN 0.480 nan 8.370 nan 0.000 0.467 254 D N 0.257 120.643 120.400 -0.024 0.000 2.149 254 D HA -0.037 4.601 4.640 -0.003 0.000 0.201 254 D C 2.353 178.692 176.300 0.064 0.000 0.972 254 D CA 0.205 54.234 54.000 0.049 0.000 0.835 254 D CB -0.119 40.744 40.800 0.105 0.000 0.966 254 D HN 0.300 nan 8.370 nan 0.000 0.476 255 I N 1.048 121.527 120.570 -0.152 0.000 2.179 255 I HA -0.252 3.917 4.170 -0.003 0.000 0.242 255 I C 2.324 178.305 176.117 -0.226 0.000 1.088 255 I CA 1.152 62.351 61.300 -0.168 0.000 1.357 255 I CB -0.099 37.711 38.000 -0.317 0.000 1.051 255 I HN -0.081 nan 8.210 nan 0.000 0.409 256 K N 0.924 121.164 120.400 -0.266 0.000 2.026 256 K HA -0.153 4.166 4.320 -0.003 0.000 0.208 256 K C 2.300 178.832 176.600 -0.112 0.000 1.048 256 K CA 1.586 57.816 56.287 -0.095 0.000 0.929 256 K CB -0.359 32.195 32.500 0.090 0.000 0.713 256 K HN 0.298 nan 8.250 nan 0.000 0.439 257 A N 1.669 124.436 122.820 -0.089 0.000 1.908 257 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 257 A C 2.392 179.899 177.584 -0.128 0.000 1.181 257 A CA 2.036 54.008 52.037 -0.110 0.000 0.627 257 A CB -0.730 18.243 19.000 -0.046 0.000 0.818 257 A HN 0.369 nan 8.150 nan 0.000 0.445 258 A N -1.022 121.752 122.820 -0.077 0.000 1.902 258 A HA -0.095 4.224 4.320 -0.003 0.000 0.217 258 A C 2.181 179.669 177.584 -0.160 0.000 1.181 258 A CA 1.894 53.875 52.037 -0.093 0.000 0.623 258 A CB -0.446 18.547 19.000 -0.011 0.000 0.818 258 A HN 0.439 nan 8.150 nan 0.000 0.443 259 M N -0.515 118.935 119.600 -0.250 0.000 2.132 259 M HA -0.089 4.390 4.480 -0.003 0.000 0.263 259 M C 2.107 178.281 176.300 -0.209 0.000 1.065 259 M CA 1.823 56.947 55.300 -0.294 0.000 1.122 259 M CB -1.077 31.099 32.600 -0.706 0.000 1.365 259 M HN 0.544 nan 8.290 nan 0.000 0.411 260 K N 0.376 120.547 120.400 -0.382 0.000 2.026 260 K HA -0.095 4.224 4.320 -0.003 0.000 0.208 260 K C 2.016 178.458 176.600 -0.264 0.000 1.048 260 K CA 1.586 57.541 56.287 -0.553 0.000 0.929 260 K CB -0.068 31.938 32.500 -0.824 0.000 0.713 260 K HN 0.211 nan 8.250 nan 0.000 0.439 261 A N 0.954 123.653 122.820 -0.202 0.000 1.908 261 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 261 A C 2.312 179.839 177.584 -0.095 0.000 1.181 261 A CA 2.033 53.993 52.037 -0.128 0.000 0.627 261 A CB -0.871 18.062 19.000 -0.111 0.000 0.818 261 A HN 0.501 nan 8.150 nan 0.000 0.445 262 A N 0.142 122.906 122.820 -0.095 0.000 1.969 262 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 262 A C 2.444 180.009 177.584 -0.033 0.000 1.169 262 A CA 2.088 54.088 52.037 -0.061 0.000 0.635 262 A CB -0.837 18.127 19.000 -0.060 0.000 0.810 262 A HN 1.012 nan 8.150 nan 0.000 0.445 263 S N -0.199 115.486 115.700 -0.024 0.000 2.453 263 S HA -0.100 4.369 4.470 -0.003 0.000 0.231 263 S C 1.415 176.023 174.600 0.013 0.000 1.005 263 S CA 1.226 59.440 58.200 0.024 0.000 0.949 263 S CB -0.310 62.940 63.200 0.084 0.000 0.774 263 S HN 0.677 nan 8.310 nan 0.000 0.510 264 E N 0.908 121.097 120.200 -0.019 0.000 2.385 264 E HA 0.201 4.550 4.350 -0.003 0.000 0.194 264 E C 1.508 178.099 176.600 -0.015 0.000 1.013 264 E CA 0.478 56.868 56.400 -0.016 0.000 0.866 264 E CB 0.092 29.770 29.700 -0.037 0.000 0.832 264 E HN 0.688 nan 8.360 nan 0.000 0.500 265 G N 1.216 110.004 108.800 -0.020 0.000 2.851 265 G HA2 0.036 3.994 3.960 -0.003 0.000 0.208 265 G HA3 0.036 3.994 3.960 -0.003 0.000 0.208 265 G C -1.499 173.393 174.900 -0.013 0.000 1.894 265 G CA -0.249 44.840 45.100 -0.019 0.000 0.732 265 G HN -0.039 nan 8.290 nan 0.000 0.802 266 P HA 0.047 nan 4.420 nan 0.000 0.220 266 P C 1.211 178.506 177.300 -0.008 0.000 1.148 266 P CA 0.917 64.009 63.100 -0.014 0.000 0.803 266 P CB 0.216 31.904 31.700 -0.019 0.000 0.782 267 L N -0.862 120.357 121.223 -0.006 0.000 2.741 267 L HA 0.220 4.559 4.340 -0.003 0.000 0.237 267 L C 1.036 177.915 176.870 0.016 0.000 1.178 267 L CA -0.509 54.333 54.840 0.004 0.000 0.973 267 L CB -0.439 41.623 42.059 0.005 0.000 1.255 267 L HN -0.053 nan 8.230 nan 0.000 0.498 268 Q N 1.050 120.859 119.800 0.014 0.000 2.283 268 Q HA 0.189 4.528 4.340 -0.003 0.000 0.301 268 Q C 1.277 177.294 176.000 0.029 0.000 1.063 268 Q CA 1.408 57.225 55.803 0.024 0.000 0.952 268 Q CB 0.628 29.375 28.738 0.016 0.000 1.166 268 Q HN 0.379 nan 8.270 nan 0.000 0.381 269 G N 1.989 110.816 108.800 0.045 0.000 2.234 269 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.260 269 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.260 269 G C 0.465 175.395 174.900 0.050 0.000 0.987 269 G CA 0.341 45.470 45.100 0.048 0.000 0.625 269 G HN 0.603 nan 8.290 nan 0.000 0.532 270 V N -0.283 119.658 119.914 0.045 0.000 2.743 270 V HA 0.492 4.611 4.120 -0.003 0.000 0.237 270 V C 0.947 177.080 176.094 0.064 0.000 1.113 270 V CA 1.307 63.632 62.300 0.042 0.000 1.141 270 V CB 0.401 32.236 31.823 0.020 0.000 0.873 270 V HN 0.421 nan 8.190 nan 0.000 0.486 271 L N 1.253 122.516 121.223 0.067 0.000 2.272 271 L HA 0.793 5.131 4.340 -0.003 0.000 0.289 271 L C 0.238 177.185 176.870 0.128 0.000 1.032 271 L CA 0.138 55.034 54.840 0.093 0.000 0.810 271 L CB 0.721 42.824 42.059 0.072 0.000 1.205 271 L HN 0.144 nan 8.230 nan 0.000 0.422 272 G N 3.264 112.165 108.800 0.169 0.000 2.488 272 G HA2 0.410 4.369 3.960 -0.003 0.000 0.318 272 G HA3 0.410 4.369 3.960 -0.003 0.000 0.318 272 G C -2.022 173.064 174.900 0.310 0.000 1.188 272 G CA -0.347 44.884 45.100 0.217 0.000 0.944 272 G HN 0.617 nan 8.290 nan 0.000 0.495 273 Y N -0.386 120.027 120.300 0.188 0.000 2.386 273 Y HA 0.606 5.155 4.550 -0.001 0.000 0.334 273 Y C -0.318 175.720 175.900 0.230 0.000 1.002 273 Y CA -0.676 57.567 58.100 0.238 0.000 1.068 273 Y CB 2.459 41.017 38.460 0.163 0.000 1.203 273 Y HN 0.718 nan 8.280 nan 0.000 0.443 274 T N 4.311 118.721 114.554 -0.241 0.000 2.909 274 T HA 0.371 4.720 4.350 -0.003 0.000 0.299 274 T C -0.458 174.067 174.700 -0.292 0.000 1.073 274 T CA -0.512 61.522 62.100 -0.111 0.000 0.999 274 T CB 1.377 70.301 68.868 0.093 0.000 1.098 274 T HN 0.822 nan 8.240 nan 0.000 0.477 275 E N 1.787 121.939 120.200 -0.080 0.000 2.603 275 E HA 0.183 4.532 4.350 -0.003 0.000 0.211 275 E C -0.622 175.993 176.600 0.025 0.000 0.995 275 E CA -0.447 55.944 56.400 -0.015 0.000 0.990 275 E CB 0.558 30.312 29.700 0.090 0.000 1.036 275 E HN 0.519 nan 8.360 nan 0.000 0.475 276 D N 1.296 121.711 120.400 0.025 0.000 2.383 276 D HA 0.070 4.708 4.640 -0.003 0.000 0.248 276 D C 0.116 176.428 176.300 0.021 0.000 1.170 276 D CA -0.149 53.861 54.000 0.018 0.000 0.977 276 D CB 0.713 41.511 40.800 -0.005 0.000 1.120 276 D HN -0.099 nan 8.370 nan 0.000 0.481 277 D N 1.057 121.460 120.400 0.006 0.000 2.801 277 D HA 0.068 4.707 4.640 -0.003 0.000 0.232 277 D C 0.158 176.451 176.300 -0.012 0.000 1.128 277 D CA 0.003 54.009 54.000 0.011 0.000 1.003 277 D CB -0.009 40.791 40.800 0.001 0.000 1.110 277 D HN 0.105 nan 8.370 nan 0.000 0.477 278 V N -0.937 118.977 119.914 -0.000 0.000 2.953 278 V HA 0.571 4.690 4.120 -0.003 0.000 0.304 278 V C 0.600 176.625 176.094 -0.115 0.000 1.073 278 V CA -0.666 61.567 62.300 -0.111 0.000 1.064 278 V CB 1.459 33.202 31.823 -0.133 0.000 1.047 278 V HN 0.085 nan 8.190 nan 0.000 0.478 279 V N 0.299 120.042 119.914 -0.285 0.000 3.164 279 V HA 0.661 4.780 4.120 -0.003 0.000 0.313 279 V C 1.340 177.099 176.094 -0.558 0.000 1.188 279 V CA 0.091 62.228 62.300 -0.272 0.000 1.058 279 V CB 0.938 32.696 31.823 -0.108 0.000 1.110 279 V HN 1.234 nan 8.190 nan 0.000 0.453 280 S N -0.970 114.492 115.700 -0.397 0.000 2.382 280 S HA -0.169 4.300 4.470 -0.003 0.000 0.228 280 S C 1.687 176.172 174.600 -0.192 0.000 1.027 280 S CA 1.717 59.731 58.200 -0.309 0.000 0.991 280 S CB -1.161 62.089 63.200 0.083 0.000 0.823 280 S HN 0.891 nan 8.310 nan 0.000 0.469 281 C N 2.353 121.540 119.300 -0.188 0.000 2.419 281 C HA -0.014 4.445 4.460 -0.003 0.000 0.283 281 C C 2.104 176.923 174.990 -0.285 0.000 1.373 281 C CA 0.598 59.506 59.018 -0.184 0.000 1.781 281 C CB -1.412 26.237 27.740 -0.151 0.000 1.886 281 C HN 0.578 nan 8.230 nan 0.000 0.520 282 D N 0.112 120.232 120.400 -0.468 0.000 2.350 282 D HA -0.046 4.592 4.640 -0.003 0.000 0.216 282 D C 1.111 176.855 176.300 -0.928 0.000 0.968 282 D CA 1.061 54.636 54.000 -0.708 0.000 0.894 282 D CB -0.181 40.105 40.800 -0.856 0.000 0.909 282 D HN 0.486 nan 8.370 nan 0.000 0.520 283 F N 0.406 120.215 119.950 -0.235 0.000 2.653 283 F HA 0.128 4.651 4.527 -0.007 0.000 0.304 283 F C 0.825 176.576 175.800 -0.081 0.000 1.092 283 F CA -0.217 57.700 58.000 -0.138 0.000 1.279 283 F CB -0.135 38.795 39.000 -0.117 0.000 1.044 283 F HN -0.361 nan 8.300 nan 0.000 0.564 284 T N 0.502 115.027 114.554 -0.048 0.000 2.853 284 T HA 0.361 4.710 4.350 -0.003 0.000 0.298 284 T C 1.298 175.929 174.700 -0.113 0.000 0.978 284 T CA 0.777 62.852 62.100 -0.041 0.000 1.152 284 T CB 0.556 69.355 68.868 -0.115 0.000 0.914 284 T HN 0.585 nan 8.240 nan 0.000 0.539 285 G N 2.885 111.557 108.800 -0.214 0.000 2.159 285 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.256 285 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.256 285 G C -0.011 174.777 174.900 -0.188 0.000 0.977 285 G CA -0.007 44.675 45.100 -0.697 0.000 0.652 285 G HN 0.817 nan 8.290 nan 0.000 0.531 286 D N 0.183 120.629 120.400 0.076 0.000 2.383 286 D HA 0.190 4.828 4.640 -0.003 0.000 0.252 286 D C 1.361 177.854 176.300 0.322 0.000 1.166 286 D CA -0.335 53.789 54.000 0.208 0.000 0.879 286 D CB 0.393 41.378 40.800 0.309 0.000 1.164 286 D HN 0.074 nan 8.370 nan 0.000 0.462 287 N N 2.551 121.421 118.700 0.283 0.000 2.396 287 N HA -0.063 4.675 4.740 -0.003 0.000 0.180 287 N C 0.219 175.833 175.510 0.174 0.000 1.028 287 N CA 0.559 53.755 53.050 0.243 0.000 0.893 287 N CB 0.122 38.711 38.487 0.171 0.000 0.967 287 N HN 0.347 nan 8.380 nan 0.000 0.440 288 R N -0.403 120.205 120.500 0.180 0.000 2.615 288 R HA 0.237 4.576 4.340 -0.003 0.000 0.270 288 R C 1.374 177.764 176.300 0.149 0.000 1.081 288 R CA -0.037 56.150 56.100 0.146 0.000 1.154 288 R CB 0.462 30.855 30.300 0.155 0.000 1.063 288 R HN -0.059 nan 8.270 nan 0.000 0.519 289 S N -0.621 115.144 115.700 0.108 0.000 2.446 289 S HA 0.011 4.480 4.470 -0.003 0.000 0.225 289 S C 0.293 174.952 174.600 0.099 0.000 1.016 289 S CA 0.549 58.808 58.200 0.098 0.000 0.943 289 S CB 0.256 63.483 63.200 0.044 0.000 0.786 289 S HN 0.514 nan 8.310 nan 0.000 0.508 290 S N 0.260 116.021 115.700 0.101 0.000 2.592 290 S HA 0.570 5.038 4.470 -0.003 0.000 0.275 290 S C -1.908 172.761 174.600 0.115 0.000 1.169 290 S CA -0.677 57.576 58.200 0.088 0.000 0.958 290 S CB 0.429 63.659 63.200 0.049 0.000 1.095 290 S HN 0.093 nan 8.310 nan 0.000 0.471 291 I N 5.063 125.688 120.570 0.091 0.000 2.420 291 I HA 0.403 4.571 4.170 -0.003 0.000 0.282 291 I C -0.333 175.871 176.117 0.144 0.000 1.019 291 I CA -0.399 60.962 61.300 0.103 0.000 1.130 291 I CB 1.086 39.069 38.000 -0.027 0.000 1.262 291 I HN 0.648 nan 8.210 nan 0.000 0.454 292 F N 5.846 125.827 119.950 0.052 0.000 2.578 292 F HA 0.146 4.673 4.527 -0.001 0.000 0.381 292 F C 0.628 176.420 175.800 -0.014 0.000 1.069 292 F CA 0.223 58.237 58.000 0.025 0.000 1.231 292 F CB 0.369 39.411 39.000 0.071 0.000 1.086 292 F HN 0.474 nan 8.300 nan 0.000 0.564 293 D N 5.727 125.806 120.400 -0.536 0.000 2.443 293 D HA 0.296 4.934 4.640 -0.003 0.000 0.221 293 D C 0.665 176.561 176.300 -0.673 0.000 1.097 293 D CA 0.141 53.932 54.000 -0.349 0.000 0.865 293 D CB 1.494 42.269 40.800 -0.042 0.000 1.034 293 D HN 0.723 nan 8.370 nan 0.000 0.511 294 A N 4.799 127.321 122.820 -0.496 0.000 1.902 294 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 294 A C 1.928 179.527 177.584 0.025 0.000 1.181 294 A CA 1.145 53.058 52.037 -0.206 0.000 0.623 294 A CB -0.095 18.927 19.000 0.036 0.000 0.818 294 A HN 0.556 nan 8.150 nan 0.000 0.443 295 K N -0.516 119.873 120.400 -0.018 0.000 2.228 295 K HA 0.107 4.425 4.320 -0.003 0.000 0.202 295 K C 1.939 178.514 176.600 -0.042 0.000 1.051 295 K CA 0.781 57.077 56.287 0.014 0.000 0.960 295 K CB -0.137 32.376 32.500 0.021 0.000 0.743 295 K HN 0.427 nan 8.250 nan 0.000 0.458 296 A N 1.448 124.222 122.820 -0.077 0.000 2.169 296 A HA 0.103 4.422 4.320 -0.003 0.000 0.212 296 A C 1.151 178.644 177.584 -0.152 0.000 1.153 296 A CA 0.523 52.503 52.037 -0.095 0.000 0.756 296 A CB -0.191 18.755 19.000 -0.089 0.000 0.813 296 A HN 0.274 nan 8.150 nan 0.000 0.471 297 G N -0.706 107.992 108.800 -0.171 0.000 2.504 297 G HA2 0.536 4.494 3.960 -0.003 0.000 0.288 297 G HA3 0.536 4.494 3.960 -0.003 0.000 0.288 297 G C -0.571 174.061 174.900 -0.447 0.000 1.182 297 G CA -0.459 44.523 45.100 -0.197 0.000 0.894 297 G HN 0.240 nan 8.290 nan 0.000 0.521 298 I N -0.797 119.547 120.570 -0.378 0.000 2.619 298 I HA 0.292 4.460 4.170 -0.003 0.000 0.292 298 I C -0.662 175.294 176.117 -0.270 0.000 1.100 298 I CA -0.753 60.325 61.300 -0.369 0.000 1.043 298 I CB 2.645 40.521 38.000 -0.206 0.000 1.239 298 I HN 0.402 nan 8.210 nan 0.000 0.420 299 Q N 3.765 123.434 119.800 -0.219 0.000 2.333 299 Q HA 0.386 4.724 4.340 -0.003 0.000 0.265 299 Q C -0.192 175.794 176.000 -0.024 0.000 0.989 299 Q CA -0.478 55.295 55.803 -0.049 0.000 0.842 299 Q CB 1.841 30.604 28.738 0.042 0.000 1.262 299 Q HN 0.695 nan 8.270 nan 0.000 0.451 300 L N 3.034 124.274 121.223 0.029 0.000 2.127 300 L HA 0.274 4.613 4.340 -0.003 0.000 0.203 300 L C 0.109 177.033 176.870 0.090 0.000 1.080 300 L CA 1.509 56.396 54.840 0.079 0.000 0.768 300 L CB 0.024 42.199 42.059 0.193 0.000 0.924 300 L HN 0.745 nan 8.230 nan 0.000 0.444 301 S N -2.875 112.898 115.700 0.123 0.000 2.720 301 S HA 0.335 4.804 4.470 -0.003 0.000 0.287 301 S C 0.532 175.179 174.600 0.078 0.000 1.168 301 S CA -0.774 57.480 58.200 0.089 0.000 0.832 301 S CB 1.058 64.312 63.200 0.089 0.000 1.166 301 S HN 0.099 nan 8.310 nan 0.000 0.493 302 K N 0.528 120.959 120.400 0.053 0.000 2.281 302 K HA -0.059 4.259 4.320 -0.003 0.000 0.203 302 K C 1.001 177.624 176.600 0.039 0.000 1.046 302 K CA 1.747 58.054 56.287 0.035 0.000 0.938 302 K CB -0.550 31.967 32.500 0.028 0.000 0.737 302 K HN 0.851 nan 8.250 nan 0.000 0.458 303 T N -2.696 111.905 114.554 0.079 0.000 3.145 303 T HA 0.217 4.566 4.350 -0.003 0.000 0.281 303 T C -0.405 174.425 174.700 0.216 0.000 1.003 303 T CA -0.586 61.576 62.100 0.104 0.000 0.901 303 T CB -0.052 68.866 68.868 0.083 0.000 1.112 303 T HN -0.027 nan 8.240 nan 0.000 0.535 304 F N 1.456 121.409 119.950 0.004 0.000 2.585 304 F HA 0.740 5.266 4.527 -0.001 0.000 0.319 304 F C -1.392 174.416 175.800 0.013 0.000 1.165 304 F CA -1.586 56.421 58.000 0.011 0.000 0.949 304 F CB 1.961 40.966 39.000 0.008 0.000 1.218 304 F HN 0.025 nan 8.300 nan 0.000 0.453 305 V N 5.876 125.669 119.914 -0.202 0.000 3.178 305 V HA 0.570 4.689 4.120 -0.003 0.000 0.302 305 V C -1.877 174.078 176.094 -0.232 0.000 1.262 305 V CA -0.753 61.457 62.300 -0.150 0.000 1.030 305 V CB 2.406 34.239 31.823 0.016 0.000 1.074 305 V HN 0.800 nan 8.190 nan 0.000 0.438 306 K N 3.385 123.692 120.400 -0.155 0.000 2.345 306 K HA 0.810 5.129 4.320 -0.003 0.000 0.255 306 K C -2.018 174.567 176.600 -0.024 0.000 0.934 306 K CA -0.494 55.711 56.287 -0.136 0.000 0.801 306 K CB 2.064 34.462 32.500 -0.170 0.000 1.137 306 K HN 0.565 nan 8.250 nan 0.000 0.424 307 V N 4.138 124.057 119.914 0.008 0.000 2.680 307 V HA 0.455 4.573 4.120 -0.003 0.000 0.309 307 V C -0.901 175.165 176.094 -0.047 0.000 1.052 307 V CA -0.839 61.509 62.300 0.079 0.000 0.908 307 V CB 2.083 34.037 31.823 0.217 0.000 1.001 307 V HN 0.568 nan 8.190 nan 0.000 0.431 308 V N 3.342 123.158 119.914 -0.165 0.000 2.487 308 V HA 0.688 4.807 4.120 -0.003 0.000 0.298 308 V C -0.279 175.625 176.094 -0.316 0.000 1.028 308 V CA -0.217 61.916 62.300 -0.278 0.000 0.860 308 V CB 1.991 33.611 31.823 -0.339 0.000 0.991 308 V HN 0.848 nan 8.190 nan 0.000 0.427 309 S N 4.091 119.615 115.700 -0.294 0.000 2.575 309 S HA 0.645 5.114 4.470 -0.003 0.000 0.278 309 S C -1.514 172.973 174.600 -0.188 0.000 1.139 309 S CA -0.555 57.545 58.200 -0.166 0.000 0.954 309 S CB 0.826 64.033 63.200 0.011 0.000 1.054 309 S HN 0.547 nan 8.310 nan 0.000 0.483 310 W N 4.096 125.288 121.300 -0.181 0.000 2.375 310 W HA 0.628 5.282 4.660 -0.010 0.000 0.336 310 W C -0.590 175.903 176.519 -0.043 0.000 1.160 310 W CA -0.414 56.773 57.345 -0.263 0.000 1.266 310 W CB 0.907 29.793 29.460 -0.958 0.000 1.195 310 W HN 0.654 nan 8.180 nan 0.000 0.599 311 Y N -0.394 119.954 120.300 0.080 0.000 2.442 311 Y HA 0.265 4.818 4.550 0.005 0.000 0.330 311 Y C -0.951 175.033 175.900 0.141 0.000 1.100 311 Y CA -2.511 55.639 58.100 0.083 0.000 1.034 311 Y CB 0.405 38.906 38.460 0.067 0.000 1.285 311 Y HN 0.320 nan 8.280 nan 0.000 0.440 312 D N 3.984 124.525 120.400 0.236 0.000 2.348 312 D HA 0.001 4.640 4.640 -0.003 0.000 0.259 312 D C 0.814 177.248 176.300 0.222 0.000 1.296 312 D CA 0.281 54.397 54.000 0.194 0.000 0.931 312 D CB 0.527 41.494 40.800 0.278 0.000 1.067 312 D HN 0.843 nan 8.370 nan 0.000 0.503 313 N N 3.373 122.110 118.700 0.062 0.000 2.289 313 N HA -0.183 4.555 4.740 -0.003 0.000 0.184 313 N C 0.876 176.502 175.510 0.193 0.000 1.016 313 N CA 0.868 54.012 53.050 0.156 0.000 0.872 313 N CB 0.063 38.509 38.487 -0.068 0.000 0.973 313 N HN 0.537 nan 8.380 nan 0.000 0.433 314 E N -0.368 119.954 120.200 0.204 0.000 2.060 314 E HA -0.008 4.340 4.350 -0.003 0.000 0.189 314 E C 1.279 178.032 176.600 0.255 0.000 0.974 314 E CA 0.661 57.199 56.400 0.230 0.000 0.808 314 E CB -0.100 29.777 29.700 0.296 0.000 0.768 314 E HN 0.236 nan 8.360 nan 0.000 0.453 315 F N 0.702 120.705 119.950 0.087 0.000 2.262 315 F HA 0.154 4.680 4.527 -0.001 0.000 0.292 315 F C 2.157 177.994 175.800 0.063 0.000 1.081 315 F CA 1.241 59.228 58.000 -0.021 0.000 1.355 315 F CB -0.256 38.674 39.000 -0.117 0.000 1.069 315 F HN -0.023 nan 8.300 nan 0.000 0.506 316 G N -1.079 107.895 108.800 0.291 0.000 2.421 316 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.216 316 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.216 316 G C 1.597 176.571 174.900 0.122 0.000 1.171 316 G CA 0.971 46.193 45.100 0.203 0.000 0.775 316 G HN 0.448 nan 8.290 nan 0.000 0.543 317 Y N 2.054 122.405 120.300 0.084 0.000 2.128 317 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 317 Y C 3.155 179.050 175.900 -0.007 0.000 1.154 317 Y CA 2.049 60.180 58.100 0.052 0.000 1.149 317 Y CB -0.144 38.367 38.460 0.085 0.000 0.976 317 Y HN 0.233 nan 8.280 nan 0.000 0.505 318 S N -0.333 115.407 115.700 0.067 0.000 2.382 318 S HA -0.242 4.226 4.470 -0.003 0.000 0.228 318 S C 1.813 176.308 174.600 -0.175 0.000 1.027 318 S CA 1.359 59.526 58.200 -0.055 0.000 0.991 318 S CB -0.312 62.821 63.200 -0.112 0.000 0.823 318 S HN 0.468 nan 8.310 nan 0.000 0.469 319 Q N 0.915 120.586 119.800 -0.216 0.000 2.119 319 Q HA 0.049 4.388 4.340 -0.003 0.000 0.201 319 Q C 2.181 178.088 176.000 -0.155 0.000 0.972 319 Q CA 1.081 56.773 55.803 -0.185 0.000 0.847 319 Q CB -0.006 28.635 28.738 -0.161 0.000 0.903 319 Q HN 0.165 nan 8.270 nan 0.000 0.433 320 R N -0.557 119.831 120.500 -0.186 0.000 2.120 320 R HA -0.050 4.288 4.340 -0.003 0.000 0.234 320 R C 2.131 178.287 176.300 -0.240 0.000 1.123 320 R CA 0.807 56.780 56.100 -0.212 0.000 0.975 320 R CB -0.998 29.144 30.300 -0.263 0.000 0.866 320 R HN 0.212 nan 8.270 nan 0.000 0.446 321 V N 1.586 121.330 119.914 -0.284 0.000 2.332 321 V HA -0.244 3.875 4.120 -0.003 0.000 0.248 321 V C 2.372 178.387 176.094 -0.131 0.000 1.055 321 V CA 1.520 63.705 62.300 -0.192 0.000 1.038 321 V CB -0.416 31.331 31.823 -0.128 0.000 0.651 321 V HN 0.115 nan 8.190 nan 0.000 0.450 322 I N 0.114 120.609 120.570 -0.124 0.000 2.286 322 I HA -0.143 4.025 4.170 -0.003 0.000 0.245 322 I C 2.309 178.361 176.117 -0.108 0.000 1.104 322 I CA 1.408 62.644 61.300 -0.107 0.000 1.397 322 I CB -1.401 36.541 38.000 -0.095 0.000 1.072 322 I HN 0.333 nan 8.210 nan 0.000 0.417 323 D N 0.904 121.241 120.400 -0.105 0.000 2.116 323 D HA -0.204 4.434 4.640 -0.003 0.000 0.193 323 D C 2.194 178.437 176.300 -0.095 0.000 0.998 323 D CA 1.075 55.022 54.000 -0.090 0.000 0.836 323 D CB -0.418 40.333 40.800 -0.082 0.000 0.951 323 D HN 0.190 nan 8.370 nan 0.000 0.449 324 L N 0.904 122.055 121.223 -0.120 0.000 2.017 324 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 324 L C 2.190 178.965 176.870 -0.160 0.000 1.073 324 L CA 1.373 56.127 54.840 -0.142 0.000 0.745 324 L CB -0.570 41.407 42.059 -0.138 0.000 0.894 324 L HN 0.005 nan 8.230 nan 0.000 0.432 325 I N -0.573 119.910 120.570 -0.145 0.000 2.208 325 I HA -0.349 3.819 4.170 -0.003 0.000 0.245 325 I C 2.475 178.448 176.117 -0.239 0.000 1.097 325 I CA 1.517 62.710 61.300 -0.180 0.000 1.363 325 I CB -0.440 37.463 38.000 -0.160 0.000 1.051 325 I HN 0.280 nan 8.210 nan 0.000 0.413 326 K N -0.382 119.911 120.400 -0.178 0.000 2.026 326 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 326 K C 2.272 178.784 176.600 -0.147 0.000 1.048 326 K CA 1.412 57.602 56.287 -0.161 0.000 0.929 326 K CB -0.438 31.999 32.500 -0.106 0.000 0.713 326 K HN 0.439 nan 8.250 nan 0.000 0.439 327 H N 1.037 119.993 119.070 -0.191 0.000 2.319 327 H HA -0.115 4.439 4.556 -0.002 0.000 0.299 327 H C 2.036 177.224 175.328 -0.233 0.000 1.092 327 H CA 1.989 57.924 56.048 -0.188 0.000 1.302 327 H CB 0.011 29.650 29.762 -0.206 0.000 1.373 327 H HN 0.148 nan 8.280 nan 0.000 0.497 328 M N 0.435 119.817 119.600 -0.364 0.000 2.108 328 M HA -0.216 4.263 4.480 -0.003 0.000 0.261 328 M C 2.585 178.796 176.300 -0.148 0.000 1.066 328 M CA 1.794 56.830 55.300 -0.440 0.000 1.107 328 M CB -0.218 32.147 32.600 -0.392 0.000 1.356 328 M HN 0.344 nan 8.290 nan 0.000 0.406 329 Q N 0.149 119.812 119.800 -0.228 0.000 2.119 329 Q HA -0.148 4.190 4.340 -0.003 0.000 0.201 329 Q C 1.993 177.913 176.000 -0.134 0.000 0.972 329 Q CA 1.233 56.913 55.803 -0.205 0.000 0.847 329 Q CB -0.080 28.435 28.738 -0.371 0.000 0.903 329 Q HN 0.491 nan 8.270 nan 0.000 0.433 330 K N 0.081 120.377 120.400 -0.173 0.000 2.009 330 K HA -0.156 4.162 4.320 -0.003 0.000 0.210 330 K C 2.054 178.579 176.600 -0.125 0.000 1.049 330 K CA 1.591 57.788 56.287 -0.149 0.000 0.929 330 K CB -0.250 32.144 32.500 -0.177 0.000 0.714 330 K HN -0.005 nan 8.250 nan 0.000 0.440 331 V N 1.977 121.796 119.914 -0.159 0.000 2.427 331 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 331 V C 1.316 177.429 176.094 0.031 0.000 1.051 331 V CA 1.855 64.126 62.300 -0.049 0.000 1.048 331 V CB -0.433 31.407 31.823 0.027 0.000 0.666 331 V HN 0.289 nan 8.190 nan 0.000 0.456 332 D N -0.286 120.162 120.400 0.081 0.000 2.277 332 D HA 0.017 4.656 4.640 -0.003 0.000 0.208 332 D C 0.881 177.210 176.300 0.050 0.000 0.962 332 D CA 0.765 54.825 54.000 0.099 0.000 0.865 332 D CB -0.112 40.806 40.800 0.196 0.000 0.939 332 D HN 0.410 nan 8.370 nan 0.000 0.510 333 S N -0.453 115.256 115.700 0.016 0.000 3.634 333 S HA 0.066 4.535 4.470 -0.003 0.000 0.501 333 S C -0.139 174.471 174.600 0.017 0.000 0.789 333 S CA 0.306 58.506 58.200 0.001 0.000 1.378 333 S CB -1.329 61.870 63.200 -0.001 0.000 0.896 333 S HN 0.609 nan 8.310 nan 0.000 0.703 334 A N 0.000 122.818 122.820 -0.004 0.000 2.254 334 A HA 0.000 4.319 4.320 -0.003 0.000 0.244 334 A CA 0.000 52.039 52.037 0.004 0.000 0.836 334 A CB 0.000 19.070 19.000 0.117 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486