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 2i5p_1_O DATA FIRST_RESID 0 DATA SEQUENCE MVSIAINGFG RIGRLVLRIA LERKNIDVVA INPFIXSVDY AAYMFKYDST DATA SEQUENCE HGKYKGEVSH DGSNLIINGK KVAVFQEKDP ATLPWGKLGV DIAVDSTGVF DATA SEQUENCE KELDSAQKHI DAGAKKVVIT APKXTAPMFV VGVNEDKYGX XEKIVSNASC DATA SEQUENCE TTNCLAPIAK IINDEFGIEE GLMTTVHSIT XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE SGNIIPSSTG AAKAVGKVLP ELQGKLTGMA FRVPTTDVSV VDLTVKLVKA DATA SEQUENCE ATYDEIKAAV KKVSEGKLKD VVGYTEDAVV SSDFLGDTHS TIFDAAAGIQ DATA SEQUENCE LSPKFVKLVA WYDNEYGYST RVVDLVEHVA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.274 176.300 -0.043 0.000 1.140 0 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 0 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 1 V N 2.369 122.253 119.914 -0.051 0.000 2.364 1 V HA 0.387 4.507 4.120 0.000 0.000 0.272 1 V C -0.059 175.990 176.094 -0.074 0.000 1.036 1 V CA -0.248 62.013 62.300 -0.065 0.000 0.880 1 V CB 1.240 33.019 31.823 -0.073 0.000 0.991 1 V HN 0.229 nan 8.190 nan 0.000 0.460 2 S N 6.682 122.331 115.700 -0.084 0.000 2.475 2 S HA 0.727 5.197 4.470 0.000 0.000 0.281 2 S C -0.183 174.325 174.600 -0.152 0.000 1.198 2 S CA -0.404 57.735 58.200 -0.101 0.000 1.063 2 S CB 0.773 63.921 63.200 -0.087 0.000 0.972 2 S HN 0.716 nan 8.310 nan 0.000 0.486 3 I N -0.165 120.302 120.570 -0.172 0.000 2.828 3 I HA 0.977 5.147 4.170 0.000 0.000 0.302 3 I C -0.783 175.155 176.117 -0.299 0.000 1.101 3 I CA -1.319 59.838 61.300 -0.238 0.000 1.031 3 I CB 1.988 39.877 38.000 -0.185 0.000 1.231 3 I HN 0.577 nan 8.210 nan 0.000 0.427 4 A N 5.990 128.535 122.820 -0.458 0.000 2.365 4 A HA 0.852 5.172 4.320 0.000 0.000 0.318 4 A C -0.888 176.498 177.584 -0.330 0.000 1.091 4 A CA -0.693 51.025 52.037 -0.532 0.000 0.763 4 A CB 1.298 19.482 19.000 -1.360 0.000 1.248 4 A HN 0.718 nan 8.150 nan 0.000 0.442 5 I N 2.113 122.609 120.570 -0.124 0.000 2.362 5 I HA 0.240 4.410 4.170 0.000 0.000 0.289 5 I C -0.413 175.779 176.117 0.124 0.000 0.994 5 I CA -0.613 60.682 61.300 -0.008 0.000 1.158 5 I CB 1.778 39.809 38.000 0.053 0.000 1.315 5 I HN 0.664 nan 8.210 nan 0.000 0.451 6 N N 4.743 123.530 118.700 0.146 0.000 2.425 6 N HA 0.650 5.390 4.740 0.000 0.000 0.268 6 N C -0.329 175.346 175.510 0.275 0.000 0.991 6 N CA 0.320 53.535 53.050 0.274 0.000 0.931 6 N CB 1.365 40.071 38.487 0.365 0.000 1.130 6 N HN 0.863 nan 8.380 nan 0.000 0.493 7 G N 2.377 111.359 108.800 0.304 0.000 3.225 7 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 7 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 7 G C -0.963 174.150 174.900 0.355 0.000 1.105 7 G CA -0.787 44.497 45.100 0.308 0.000 0.831 7 G HN 0.463 nan 8.290 nan 0.000 0.578 8 F N 3.498 123.518 119.950 0.117 0.000 2.928 8 F HA 0.547 5.074 4.527 -0.000 0.000 0.337 8 F C 1.171 177.013 175.800 0.069 0.000 1.259 8 F CA -0.076 57.971 58.000 0.078 0.000 1.267 8 F CB 0.228 39.258 39.000 0.049 0.000 0.986 8 F HN 0.778 nan 8.300 nan 0.000 0.507 9 G N 0.525 109.365 108.800 0.066 0.000 2.543 9 G HA2 0.186 4.146 3.960 0.000 0.000 0.267 9 G HA3 0.186 4.146 3.960 0.000 0.000 0.267 9 G C 1.078 175.961 174.900 -0.027 0.000 1.406 9 G CA -0.535 44.567 45.100 0.003 0.000 1.048 9 G HN 0.262 nan 8.290 nan 0.000 0.548 10 R N -1.115 119.395 120.500 0.017 0.000 2.115 10 R HA -0.150 4.190 4.340 0.000 0.000 0.239 10 R C 2.502 178.913 176.300 0.185 0.000 1.133 10 R CA 1.865 58.026 56.100 0.101 0.000 0.935 10 R CB -0.504 29.840 30.300 0.073 0.000 0.853 10 R HN 0.484 nan 8.270 nan 0.000 0.433 11 I N -0.350 120.283 120.570 0.105 0.000 2.233 11 I HA -0.142 4.028 4.170 0.000 0.000 0.243 11 I C 2.634 178.767 176.117 0.027 0.000 1.093 11 I CA 1.345 62.692 61.300 0.078 0.000 1.380 11 I CB -0.804 37.274 38.000 0.131 0.000 1.067 11 I HN 0.351 nan 8.210 nan 0.000 0.413 12 G N 0.834 109.661 108.800 0.044 0.000 2.469 12 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 12 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 12 G C 1.824 176.709 174.900 -0.024 0.000 1.150 12 G CA 0.749 45.883 45.100 0.057 0.000 0.763 12 G HN 0.284 nan 8.290 nan 0.000 0.561 13 R N -0.892 119.494 120.500 -0.190 0.000 2.115 13 R HA 0.097 4.437 4.340 0.000 0.000 0.230 13 R C 2.396 178.650 176.300 -0.077 0.000 1.111 13 R CA 0.707 56.661 56.100 -0.244 0.000 0.976 13 R CB -0.354 29.734 30.300 -0.354 0.000 0.870 13 R HN 0.357 nan 8.270 nan 0.000 0.445 14 L N 0.172 121.268 121.223 -0.211 0.000 2.109 14 L HA -0.059 4.281 4.340 0.000 0.000 0.207 14 L C 1.825 178.576 176.870 -0.197 0.000 1.086 14 L CA 1.463 56.060 54.840 -0.405 0.000 0.760 14 L CB -0.201 41.442 42.059 -0.693 0.000 0.910 14 L HN -0.079 nan 8.230 nan 0.000 0.437 15 V N -0.435 119.410 119.914 -0.115 0.000 2.407 15 V HA -0.250 3.870 4.120 0.000 0.000 0.248 15 V C 2.475 178.553 176.094 -0.026 0.000 1.055 15 V CA 1.631 63.888 62.300 -0.072 0.000 1.049 15 V CB -0.562 31.234 31.823 -0.046 0.000 0.662 15 V HN 0.503 nan 8.190 nan 0.000 0.455 16 L N 0.243 121.477 121.223 0.019 0.000 2.027 16 L HA -0.124 4.216 4.340 0.000 0.000 0.206 16 L C 2.573 179.496 176.870 0.089 0.000 1.074 16 L CA 1.891 56.756 54.840 0.041 0.000 0.745 16 L CB -0.722 41.367 42.059 0.051 0.000 0.898 16 L HN 0.161 nan 8.230 nan 0.000 0.433 17 R N -0.371 120.232 120.500 0.172 0.000 2.096 17 R HA -0.183 4.157 4.340 0.000 0.000 0.240 17 R C 2.287 178.667 176.300 0.134 0.000 1.139 17 R CA 2.233 58.473 56.100 0.232 0.000 0.952 17 R CB -0.653 29.744 30.300 0.162 0.000 0.854 17 R HN 0.435 nan 8.270 nan 0.000 0.436 18 I N 0.246 120.837 120.570 0.034 0.000 2.202 18 I HA -0.214 3.956 4.170 0.000 0.000 0.242 18 I C 2.647 178.769 176.117 0.009 0.000 1.091 18 I CA 1.097 62.401 61.300 0.007 0.000 1.368 18 I CB -0.416 37.555 38.000 -0.048 0.000 1.058 18 I HN 0.190 nan 8.210 nan 0.000 0.410 19 A N 1.105 123.923 122.820 -0.004 0.000 1.902 19 A HA -0.169 4.151 4.320 0.000 0.000 0.217 19 A C 2.278 179.864 177.584 0.004 0.000 1.181 19 A CA 1.394 53.422 52.037 -0.016 0.000 0.623 19 A CB -0.977 18.003 19.000 -0.034 0.000 0.818 19 A HN 0.398 nan 8.150 nan 0.000 0.443 20 L N -0.404 120.839 121.223 0.033 0.000 2.261 20 L HA -0.170 4.170 4.340 0.000 0.000 0.216 20 L C 1.942 178.846 176.870 0.057 0.000 1.114 20 L CA 1.011 55.882 54.840 0.051 0.000 0.777 20 L CB -0.400 41.721 42.059 0.104 0.000 0.910 20 L HN 0.359 nan 8.230 nan 0.000 0.440 21 E N -0.494 119.738 120.200 0.054 0.000 2.474 21 E HA 0.065 4.415 4.350 0.000 0.000 0.194 21 E C 0.361 176.971 176.600 0.017 0.000 1.041 21 E CA 0.149 56.574 56.400 0.042 0.000 0.874 21 E CB 0.197 29.924 29.700 0.045 0.000 0.914 21 E HN 0.237 nan 8.360 nan 0.000 0.498 22 R N 1.464 121.967 120.500 0.005 0.000 2.267 22 R HA 0.169 4.509 4.340 0.000 0.000 0.319 22 R C 1.148 177.443 176.300 -0.008 0.000 1.067 22 R CA -0.046 56.050 56.100 -0.008 0.000 0.936 22 R CB 0.446 30.733 30.300 -0.021 0.000 1.006 22 R HN 0.035 nan 8.270 nan 0.000 0.452 23 K N 1.439 121.834 120.400 -0.007 0.000 2.152 23 K HA -0.107 4.213 4.320 0.000 0.000 0.206 23 K C 0.569 177.160 176.600 -0.014 0.000 1.048 23 K CA 1.129 57.412 56.287 -0.008 0.000 0.933 23 K CB 0.233 32.729 32.500 -0.007 0.000 0.721 23 K HN 0.377 nan 8.250 nan 0.000 0.447 24 N N 0.468 119.156 118.700 -0.020 0.000 2.279 24 N HA 0.164 4.904 4.740 0.000 0.000 0.226 24 N C -0.449 175.040 175.510 -0.035 0.000 1.126 24 N CA 0.276 53.310 53.050 -0.027 0.000 0.846 24 N CB 0.672 39.141 38.487 -0.029 0.000 1.050 24 N HN 0.117 nan 8.380 nan 0.000 0.502 25 I N 0.238 120.788 120.570 -0.034 0.000 2.474 25 I HA 0.182 4.352 4.170 0.000 0.000 0.294 25 I C -0.678 175.416 176.117 -0.039 0.000 1.005 25 I CA -0.806 60.468 61.300 -0.044 0.000 1.113 25 I CB 2.183 40.155 38.000 -0.047 0.000 1.289 25 I HN -0.232 nan 8.210 nan 0.000 0.436 26 D N 5.762 126.133 120.400 -0.049 0.000 2.454 26 D HA 0.281 4.921 4.640 0.000 0.000 0.247 26 D C -0.835 175.429 176.300 -0.060 0.000 1.129 26 D CA -0.319 53.654 54.000 -0.044 0.000 0.877 26 D CB 1.486 42.263 40.800 -0.038 0.000 1.082 26 D HN 0.080 nan 8.370 nan 0.000 0.537 27 V N 5.066 124.947 119.914 -0.056 0.000 2.381 27 V HA 0.053 4.173 4.120 0.000 0.000 0.257 27 V C 1.758 177.816 176.094 -0.060 0.000 1.057 27 V CA -0.169 62.089 62.300 -0.071 0.000 1.013 27 V CB 0.559 32.342 31.823 -0.067 0.000 1.069 27 V HN 0.590 nan 8.190 nan 0.000 0.484 28 V N 1.946 121.820 119.914 -0.066 0.000 3.354 28 V HA 0.701 4.821 4.120 0.000 0.000 0.258 28 V C 0.736 176.851 176.094 0.034 0.000 1.159 28 V CA 0.928 63.217 62.300 -0.019 0.000 1.125 28 V CB -0.147 31.670 31.823 -0.011 0.000 0.774 28 V HN 0.948 nan 8.190 nan 0.000 0.464 29 A N 0.433 123.259 122.820 0.010 0.000 2.566 29 A HA 0.821 5.141 4.320 0.000 0.000 0.290 29 A C -1.165 176.471 177.584 0.086 0.000 1.071 29 A CA -0.230 51.887 52.037 0.133 0.000 0.658 29 A CB 1.322 20.610 19.000 0.481 0.000 1.285 29 A HN 1.050 nan 8.150 nan 0.000 0.427 30 I N -1.544 119.118 120.570 0.154 0.000 2.894 30 I HA 0.881 5.051 4.170 0.000 0.000 0.302 30 I C -0.975 175.285 176.117 0.239 0.000 1.188 30 I CA -0.815 60.544 61.300 0.099 0.000 1.014 30 I CB 2.406 40.299 38.000 -0.178 0.000 1.242 30 I HN 0.737 nan 8.210 nan 0.000 0.430 31 N N 3.271 122.119 118.700 0.247 0.000 2.571 31 N HA 0.710 5.450 4.740 0.000 0.000 0.273 31 N C -2.637 172.989 175.510 0.193 0.000 1.340 31 N CA -1.528 51.675 53.050 0.255 0.000 0.789 31 N CB 3.236 41.906 38.487 0.306 0.000 1.514 31 N HN 0.487 nan 8.380 nan 0.000 0.499 32 P HA 0.258 nan 4.420 nan 0.000 0.356 32 P C -0.266 176.840 177.300 -0.325 0.000 1.257 32 P CA 0.168 63.128 63.100 -0.234 0.000 1.231 32 P CB 0.846 32.294 31.700 -0.421 0.000 1.583 33 F N 1.658 121.663 119.950 0.092 0.000 2.727 33 F HA 0.324 4.851 4.527 -0.000 0.000 0.302 33 F C 1.524 177.400 175.800 0.127 0.000 1.097 33 F CA -0.077 57.984 58.000 0.101 0.000 1.330 33 F CB 0.102 39.164 39.000 0.104 0.000 1.084 33 F HN -0.134 nan 8.300 nan 0.000 0.578 37 V N 0.924 120.761 119.914 -0.127 0.000 2.407 37 V HA -0.119 4.001 4.120 0.000 0.000 0.248 37 V C 2.334 178.208 176.094 -0.366 0.000 1.055 37 V CA 2.543 64.686 62.300 -0.261 0.000 1.049 37 V CB -1.163 30.468 31.823 -0.319 0.000 0.662 37 V HN 1.016 nan 8.190 nan 0.000 0.455 38 D N -1.112 119.085 120.400 -0.337 0.000 2.097 38 D HA -0.235 4.405 4.640 0.000 0.000 0.195 38 D C 2.087 178.478 176.300 0.152 0.000 0.989 38 D CA 1.256 55.138 54.000 -0.196 0.000 0.827 38 D CB -0.148 40.656 40.800 0.006 0.000 0.966 38 D HN 0.428 nan 8.370 nan 0.000 0.456 39 Y N 1.114 121.431 120.300 0.028 0.000 2.163 39 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 39 Y C 2.087 178.119 175.900 0.219 0.000 1.136 39 Y CA 1.343 59.518 58.100 0.126 0.000 1.147 39 Y CB -1.055 37.459 38.460 0.090 0.000 0.987 39 Y HN 0.040 nan 8.280 nan 0.000 0.509 40 A N 0.534 123.463 122.820 0.181 0.000 1.883 40 A HA -0.174 4.146 4.320 0.000 0.000 0.217 40 A C 2.558 180.327 177.584 0.308 0.000 1.186 40 A CA 2.585 54.714 52.037 0.154 0.000 0.624 40 A CB -1.485 17.415 19.000 -0.167 0.000 0.822 40 A HN 0.536 nan 8.150 nan 0.000 0.444 41 A N -1.790 121.153 122.820 0.205 0.000 1.902 41 A HA -0.138 4.182 4.320 0.000 0.000 0.217 41 A C 2.184 179.986 177.584 0.363 0.000 1.181 41 A CA 1.757 53.956 52.037 0.270 0.000 0.623 41 A CB -0.849 18.308 19.000 0.262 0.000 0.818 41 A HN 0.740 nan 8.150 nan 0.000 0.443 42 Y N -0.542 119.947 120.300 0.315 0.000 2.224 42 Y HA -0.149 4.401 4.550 0.000 0.000 0.289 42 Y C 2.384 178.505 175.900 0.368 0.000 1.146 42 Y CA 2.105 60.432 58.100 0.380 0.000 1.182 42 Y CB -0.222 38.470 38.460 0.387 0.000 0.983 42 Y HN 0.347 nan 8.280 nan 0.000 0.524 43 M N -1.622 118.293 119.600 0.525 0.000 2.200 43 M HA -0.138 4.342 4.480 0.000 0.000 0.265 43 M C 1.921 178.342 176.300 0.202 0.000 1.066 43 M CA 1.613 57.122 55.300 0.349 0.000 1.127 43 M CB -0.342 32.371 32.600 0.189 0.000 1.379 43 M HN 0.364 nan 8.290 nan 0.000 0.420 44 F N 1.049 121.067 119.950 0.113 0.000 2.134 44 F HA -0.202 4.325 4.527 0.000 0.000 0.299 44 F C 2.201 177.941 175.800 -0.099 0.000 1.097 44 F CA 1.878 59.874 58.000 -0.006 0.000 1.264 44 F CB -0.313 38.741 39.000 0.090 0.000 1.001 44 F HN 0.052 nan 8.300 nan 0.000 0.479 45 K N -0.071 120.231 120.400 -0.164 0.000 2.007 45 K HA -0.122 4.198 4.320 0.000 0.000 0.206 45 K C -0.055 176.180 176.600 -0.608 0.000 1.047 45 K CA 1.517 57.535 56.287 -0.448 0.000 0.937 45 K CB -0.781 31.370 32.500 -0.582 0.000 0.718 45 K HN 0.283 nan 8.250 nan 0.000 0.438 46 Y N 1.765 121.964 120.300 -0.168 0.000 2.921 46 Y HA 0.262 4.812 4.550 0.000 0.000 0.346 46 Y C -0.653 175.216 175.900 -0.053 0.000 1.182 46 Y CA -1.431 56.571 58.100 -0.163 0.000 1.319 46 Y CB 0.126 38.364 38.460 -0.369 0.000 1.403 46 Y HN 0.017 nan 8.280 nan 0.000 0.554 47 D N 0.980 121.390 120.400 0.018 0.000 2.336 47 D HA 0.013 4.653 4.640 0.000 0.000 0.249 47 D C 1.103 177.414 176.300 0.019 0.000 1.213 47 D CA 0.244 54.250 54.000 0.009 0.000 0.870 47 D CB 1.256 42.031 40.800 -0.041 0.000 1.076 47 D HN 0.515 nan 8.370 nan 0.000 0.483 48 S N 1.833 117.552 115.700 0.031 0.000 2.474 48 S HA -0.113 4.357 4.470 0.000 0.000 0.235 48 S C 1.504 176.077 174.600 -0.045 0.000 0.997 48 S CA 0.842 59.055 58.200 0.022 0.000 0.949 48 S CB 0.141 63.370 63.200 0.049 0.000 0.766 48 S HN 0.445 nan 8.310 nan 0.000 0.517 49 T N 0.798 115.260 114.554 -0.153 0.000 3.021 49 T HA 0.133 4.483 4.350 0.000 0.000 0.245 49 T C 1.102 175.632 174.700 -0.283 0.000 1.028 49 T CA 0.661 62.589 62.100 -0.285 0.000 1.139 49 T CB -0.201 68.356 68.868 -0.518 0.000 0.884 49 T HN 0.539 nan 8.240 nan 0.000 0.457 50 H N 0.594 119.698 119.070 0.056 0.000 2.586 50 H HA 0.477 5.033 4.556 0.000 0.000 0.273 50 H C 1.414 176.776 175.328 0.056 0.000 0.997 50 H CA 0.435 56.541 56.048 0.098 0.000 1.177 50 H CB -0.045 29.761 29.762 0.073 0.000 1.471 50 H HN 0.505 nan 8.280 nan 0.000 0.538 51 G N 1.457 110.308 108.800 0.085 0.000 2.757 51 G HA2 -0.249 3.711 3.960 0.000 0.000 0.638 51 G HA3 -0.249 3.711 3.960 0.000 0.000 0.638 51 G C -0.400 174.517 174.900 0.028 0.000 1.344 51 G CA -0.525 44.608 45.100 0.056 0.000 0.855 51 G HN 0.325 nan 8.290 nan 0.000 0.537 52 K N 0.024 120.436 120.400 0.020 0.000 2.412 52 K HA 0.291 4.611 4.320 0.000 0.000 0.284 52 K C 0.078 176.642 176.600 -0.059 0.000 1.046 52 K CA -0.491 55.782 56.287 -0.024 0.000 0.999 52 K CB 0.116 32.630 32.500 0.023 0.000 0.941 52 K HN 0.590 nan 8.250 nan 0.000 0.474 53 Y N 4.585 124.715 120.300 -0.284 0.000 2.544 53 Y HA -0.082 4.468 4.550 -0.000 0.000 0.330 53 Y C 1.263 177.055 175.900 -0.180 0.000 1.136 53 Y CA 0.520 58.445 58.100 -0.292 0.000 1.417 53 Y CB 0.917 39.083 38.460 -0.490 0.000 1.229 53 Y HN 0.747 nan 8.280 nan 0.000 0.532 54 K N 3.957 123.994 120.400 -0.605 0.000 2.026 54 K HA -0.053 4.268 4.320 0.000 0.000 0.208 54 K C 1.061 177.420 176.600 -0.400 0.000 1.048 54 K CA 1.068 57.095 56.287 -0.433 0.000 0.929 54 K CB -0.534 31.734 32.500 -0.387 0.000 0.713 54 K HN 0.928 nan 8.250 nan 0.000 0.439 55 G N 0.950 109.332 108.800 -0.697 0.000 2.712 55 G HA2 -0.009 3.951 3.960 0.000 0.000 0.258 55 G HA3 -0.009 3.951 3.960 0.000 0.000 0.258 55 G C -0.656 174.301 174.900 0.095 0.000 1.241 55 G CA -0.436 44.554 45.100 -0.184 0.000 0.923 55 G HN 0.264 nan 8.290 nan 0.000 0.548 56 E N -0.878 119.409 120.200 0.146 0.000 2.197 56 E HA 0.399 4.749 4.350 0.000 0.000 0.281 56 E C -0.528 176.185 176.600 0.187 0.000 0.995 56 E CA -0.500 55.979 56.400 0.131 0.000 0.808 56 E CB 1.857 31.605 29.700 0.080 0.000 1.093 56 E HN 0.300 nan 8.360 nan 0.000 0.394 57 V N 1.648 121.655 119.914 0.155 0.000 2.760 57 V HA 0.735 4.855 4.120 0.000 0.000 0.309 57 V C -0.755 175.414 176.094 0.124 0.000 1.077 57 V CA -0.183 62.213 62.300 0.160 0.000 0.910 57 V CB 1.792 33.750 31.823 0.225 0.000 1.008 57 V HN 0.838 nan 8.190 nan 0.000 0.424 58 S N 4.272 120.042 115.700 0.116 0.000 2.790 58 S HA 0.891 5.361 4.470 0.000 0.000 0.292 58 S C -0.809 173.874 174.600 0.139 0.000 1.197 58 S CA -0.186 58.074 58.200 0.099 0.000 0.851 58 S CB 1.922 65.139 63.200 0.029 0.000 1.217 58 S HN 2.030 nan 8.310 nan 0.000 0.526 59 H N -1.876 117.218 119.070 0.040 0.000 2.981 59 H HA 0.713 5.269 4.556 0.000 0.000 0.327 59 H C -1.743 173.590 175.328 0.009 0.000 1.342 59 H CA -0.416 55.639 56.048 0.011 0.000 1.123 59 H CB 0.726 30.495 29.762 0.013 0.000 1.851 59 H HN 0.633 nan 8.280 nan 0.000 0.531 60 D N -0.746 119.736 120.400 0.136 0.000 2.696 60 D HA 0.264 4.904 4.640 0.000 0.000 0.269 60 D C 1.362 177.768 176.300 0.177 0.000 1.319 60 D CA -0.032 54.002 54.000 0.056 0.000 0.826 60 D CB 0.373 41.183 40.800 0.017 0.000 1.086 60 D HN 1.177 nan 8.370 nan 0.000 0.481 61 G N -0.386 108.731 108.800 0.528 0.000 2.220 61 G HA2 -0.393 3.567 3.960 0.000 0.000 0.269 61 G HA3 -0.393 3.567 3.960 0.000 0.000 0.269 61 G C 1.080 176.005 174.900 0.042 0.000 0.977 61 G CA 0.786 46.031 45.100 0.241 0.000 0.634 61 G HN 0.569 nan 8.290 nan 0.000 0.539 62 S N -1.023 114.688 115.700 0.018 0.000 3.019 62 S HA 0.282 4.752 4.470 0.000 0.000 0.258 62 S C 0.691 175.200 174.600 -0.152 0.000 1.082 62 S CA 0.766 58.913 58.200 -0.089 0.000 0.836 62 S CB 0.195 63.354 63.200 -0.069 0.000 0.834 62 S HN 0.457 nan 8.310 nan 0.000 0.457 63 N N 0.905 119.557 118.700 -0.080 0.000 2.402 63 N HA 0.419 5.159 4.740 0.000 0.000 0.294 63 N C -1.575 173.906 175.510 -0.047 0.000 1.203 63 N CA -0.468 52.521 53.050 -0.102 0.000 0.838 63 N CB 1.733 40.179 38.487 -0.068 0.000 1.306 63 N HN 0.280 nan 8.380 nan 0.000 0.510 64 L N 1.408 122.577 121.223 -0.089 0.000 2.309 64 L HA 0.552 4.892 4.340 0.000 0.000 0.282 64 L C -0.879 175.967 176.870 -0.041 0.000 1.036 64 L CA -0.651 54.151 54.840 -0.064 0.000 0.806 64 L CB 0.850 42.798 42.059 -0.184 0.000 1.220 64 L HN 0.437 nan 8.230 nan 0.000 0.429 65 I N 6.291 126.868 120.570 0.011 0.000 2.390 65 I HA 0.353 4.523 4.170 0.000 0.000 0.283 65 I C -0.607 175.534 176.117 0.040 0.000 1.016 65 I CA -0.242 61.068 61.300 0.016 0.000 1.151 65 I CB 1.276 39.293 38.000 0.028 0.000 1.293 65 I HN 0.416 nan 8.210 nan 0.000 0.458 66 I N 5.894 126.482 120.570 0.030 0.000 2.362 66 I HA 0.296 4.466 4.170 0.000 0.000 0.289 66 I C 0.121 176.310 176.117 0.120 0.000 0.994 66 I CA -0.725 60.634 61.300 0.098 0.000 1.158 66 I CB 1.102 39.133 38.000 0.051 0.000 1.315 66 I HN 0.556 nan 8.210 nan 0.000 0.451 67 N N 5.554 124.347 118.700 0.154 0.000 2.707 67 N HA -0.240 4.500 4.740 0.000 0.000 0.253 67 N C 1.012 176.564 175.510 0.070 0.000 0.998 67 N CA 1.249 54.367 53.050 0.114 0.000 0.751 67 N CB -0.651 37.913 38.487 0.130 0.000 0.920 67 N HN 1.214 nan 8.380 nan 0.000 0.539 68 G N -0.970 107.863 108.800 0.056 0.000 2.640 68 G HA2 -0.416 3.544 3.960 0.000 0.000 0.226 68 G HA3 -0.416 3.544 3.960 0.000 0.000 0.226 68 G C 0.205 175.120 174.900 0.026 0.000 1.222 68 G CA 0.817 45.938 45.100 0.035 0.000 0.729 68 G HN 0.645 nan 8.290 nan 0.000 0.516 69 K N 2.066 122.482 120.400 0.028 0.000 2.491 69 K HA 0.376 4.696 4.320 0.000 0.000 0.279 69 K C 0.326 176.925 176.600 -0.002 0.000 1.026 69 K CA 0.567 56.861 56.287 0.013 0.000 1.070 69 K CB 0.392 32.901 32.500 0.015 0.000 0.887 69 K HN 0.523 nan 8.250 nan 0.000 0.481 70 K N 2.897 123.290 120.400 -0.010 0.000 2.156 70 K HA 0.434 4.754 4.320 0.000 0.000 0.271 70 K C -1.384 175.192 176.600 -0.040 0.000 0.995 70 K CA -0.863 55.410 56.287 -0.023 0.000 0.890 70 K CB 1.080 33.571 32.500 -0.015 0.000 1.073 70 K HN 0.343 nan 8.250 nan 0.000 0.454 71 V N 3.382 123.255 119.914 -0.068 0.000 2.482 71 V HA 0.404 4.524 4.120 0.000 0.000 0.295 71 V C -0.309 175.717 176.094 -0.112 0.000 1.026 71 V CA -1.156 61.093 62.300 -0.085 0.000 0.856 71 V CB 1.365 33.108 31.823 -0.133 0.000 1.001 71 V HN 1.001 nan 8.190 nan 0.000 0.424 72 A N 4.781 127.552 122.820 -0.081 0.000 2.498 72 A HA 0.606 4.926 4.320 0.000 0.000 0.239 72 A C -0.229 177.166 177.584 -0.314 0.000 1.068 72 A CA 0.031 51.948 52.037 -0.200 0.000 0.766 72 A CB 0.418 19.374 19.000 -0.074 0.000 1.003 72 A HN 0.793 nan 8.150 nan 0.000 0.497 73 V N 2.426 121.998 119.914 -0.571 0.000 2.540 73 V HA 0.644 4.764 4.120 0.000 0.000 0.302 73 V C -0.740 174.919 176.094 -0.725 0.000 1.035 73 V CA -0.190 61.825 62.300 -0.475 0.000 0.873 73 V CB 1.121 32.735 31.823 -0.347 0.000 0.992 73 V HN 0.765 nan 8.190 nan 0.000 0.428 74 F N 1.580 121.497 119.950 -0.055 0.000 2.654 74 F HA 0.641 5.168 4.527 0.000 0.000 0.334 74 F C 0.300 176.062 175.800 -0.064 0.000 1.078 74 F CA -0.806 57.159 58.000 -0.058 0.000 0.986 74 F CB 2.052 41.010 39.000 -0.069 0.000 1.362 74 F HN 0.326 nan 8.300 nan 0.000 0.498 75 Q N 0.889 120.769 119.800 0.132 0.000 3.180 75 Q HA 0.228 4.568 4.340 0.000 0.000 0.317 75 Q C -1.381 174.607 176.000 -0.020 0.000 0.824 75 Q CA -0.444 55.375 55.803 0.028 0.000 0.926 75 Q CB 1.539 30.270 28.738 -0.011 0.000 1.487 75 Q HN 0.388 nan 8.270 nan 0.000 0.389 76 E N 1.096 121.277 120.200 -0.031 0.000 2.175 76 E HA 0.215 4.565 4.350 0.000 0.000 0.278 76 E C 0.231 176.774 176.600 -0.095 0.000 0.969 76 E CA -0.355 55.987 56.400 -0.096 0.000 0.796 76 E CB 1.703 31.298 29.700 -0.176 0.000 1.104 76 E HN 0.239 nan 8.360 nan 0.000 0.395 77 K N 0.739 121.080 120.400 -0.100 0.000 2.296 77 K HA -0.058 4.262 4.320 0.000 0.000 0.200 77 K C 0.178 176.791 176.600 0.022 0.000 1.048 77 K CA 0.592 56.848 56.287 -0.052 0.000 0.966 77 K CB 0.273 32.726 32.500 -0.078 0.000 0.754 77 K HN 0.253 nan 8.250 nan 0.000 0.466 78 D N 0.452 120.809 120.400 -0.072 0.000 2.460 78 D HA 0.147 4.787 4.640 0.000 0.000 0.232 78 D C -2.189 173.935 176.300 -0.293 0.000 1.079 78 D CA -2.629 51.300 54.000 -0.118 0.000 0.864 78 D CB 1.636 42.382 40.800 -0.089 0.000 1.048 78 D HN -0.248 nan 8.370 nan 0.000 0.523 79 P HA -0.133 nan 4.420 nan 0.000 0.222 79 P C 0.899 177.839 177.300 -0.600 0.000 1.142 79 P CA 0.917 63.610 63.100 -0.679 0.000 0.788 79 P CB 0.234 31.187 31.700 -1.244 0.000 0.767 80 A N -0.587 121.976 122.820 -0.428 0.000 2.067 80 A HA -0.119 4.201 4.320 0.000 0.000 0.219 80 A C 2.011 179.412 177.584 -0.305 0.000 1.158 80 A CA 1.951 53.802 52.037 -0.310 0.000 0.661 80 A CB -1.552 17.331 19.000 -0.195 0.000 0.801 80 A HN 0.343 nan 8.150 nan 0.000 0.452 81 T N -2.385 111.970 114.554 -0.332 0.000 3.107 81 T HA 0.429 4.779 4.350 0.000 0.000 0.249 81 T C 0.449 174.885 174.700 -0.440 0.000 1.096 81 T CA -0.311 61.606 62.100 -0.304 0.000 1.012 81 T CB -0.535 68.197 68.868 -0.227 0.000 0.977 81 T HN 0.206 nan 8.240 nan 0.000 0.527 82 L N 2.622 123.437 121.223 -0.679 0.000 2.452 82 L HA 0.316 4.656 4.340 0.000 0.000 0.267 82 L C -1.461 174.884 176.870 -0.874 0.000 1.188 82 L CA -2.123 52.070 54.840 -1.078 0.000 0.821 82 L CB 0.522 41.430 42.059 -1.919 0.000 1.102 82 L HN -0.005 nan 8.230 nan 0.000 0.470 83 P HA -0.023 nan 4.420 nan 0.000 0.235 83 P C 0.656 177.972 177.300 0.028 0.000 1.725 83 P CA 0.114 63.021 63.100 -0.323 0.000 0.894 83 P CB -0.183 31.353 31.700 -0.273 0.000 1.704 84 W N 0.552 121.756 121.300 -0.159 0.000 2.358 84 W HA -0.110 4.550 4.660 0.000 0.000 0.303 84 W C 2.410 178.892 176.519 -0.062 0.000 1.208 84 W CA 0.613 57.901 57.345 -0.096 0.000 1.274 84 W CB -0.813 28.610 29.460 -0.062 0.000 1.138 84 W HN 0.153 nan 8.180 nan 0.000 0.515 85 G N 0.813 109.726 108.800 0.188 0.000 2.402 85 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 85 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 85 G C 1.377 176.319 174.900 0.071 0.000 1.162 85 G CA 0.910 46.069 45.100 0.097 0.000 0.777 85 G HN 0.190 nan 8.290 nan 0.000 0.539 86 K N 0.062 120.500 120.400 0.063 0.000 2.026 86 K HA 0.088 4.408 4.320 0.000 0.000 0.208 86 K C 2.271 178.914 176.600 0.071 0.000 1.048 86 K CA 0.755 57.073 56.287 0.052 0.000 0.929 86 K CB -0.303 32.220 32.500 0.038 0.000 0.713 86 K HN 0.250 nan 8.250 nan 0.000 0.439 87 L N 0.317 121.606 121.223 0.109 0.000 2.610 87 L HA 0.052 4.392 4.340 0.000 0.000 0.232 87 L C 0.889 177.792 176.870 0.055 0.000 1.149 87 L CA 0.348 55.251 54.840 0.104 0.000 0.872 87 L CB -0.537 41.623 42.059 0.169 0.000 0.992 87 L HN 0.464 nan 8.230 nan 0.000 0.447 88 G N 0.798 109.627 108.800 0.049 0.000 2.246 88 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 88 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 88 G C 0.152 175.038 174.900 -0.023 0.000 1.055 88 G CA 0.030 45.139 45.100 0.015 0.000 0.851 88 G HN 0.115 nan 8.290 nan 0.000 0.500 89 V N 0.787 120.676 119.914 -0.042 0.000 2.450 89 V HA 0.086 4.206 4.120 0.000 0.000 0.281 89 V C 1.425 177.436 176.094 -0.138 0.000 1.019 89 V CA 0.598 62.800 62.300 -0.163 0.000 1.062 89 V CB 0.956 32.555 31.823 -0.374 0.000 0.979 89 V HN 0.418 nan 8.190 nan 0.000 0.477 90 D N 4.030 124.347 120.400 -0.138 0.000 2.120 90 D HA 0.134 4.774 4.640 0.000 0.000 0.202 90 D C 0.502 176.723 176.300 -0.133 0.000 0.972 90 D CA 1.396 55.332 54.000 -0.106 0.000 0.837 90 D CB 0.510 41.255 40.800 -0.091 0.000 0.989 90 D HN 0.453 nan 8.370 nan 0.000 0.469 91 I N 0.603 121.060 120.570 -0.188 0.000 2.478 91 I HA 0.368 4.538 4.170 0.000 0.000 0.287 91 I C -0.785 175.146 176.117 -0.310 0.000 1.042 91 I CA -0.946 60.233 61.300 -0.203 0.000 1.067 91 I CB 2.295 40.196 38.000 -0.164 0.000 1.233 91 I HN -0.208 nan 8.210 nan 0.000 0.431 92 A N 6.593 129.204 122.820 -0.349 0.000 2.276 92 A HA 0.652 4.972 4.320 0.000 0.000 0.300 92 A C -0.389 176.979 177.584 -0.360 0.000 1.235 92 A CA -0.408 51.327 52.037 -0.504 0.000 0.867 92 A CB 0.650 19.280 19.000 -0.616 0.000 1.137 92 A HN 0.468 nan 8.150 nan 0.000 0.527 93 V N 4.061 123.801 119.914 -0.290 0.000 2.348 93 V HA 0.185 4.305 4.120 0.000 0.000 0.270 93 V C -0.121 175.904 176.094 -0.116 0.000 1.037 93 V CA -0.469 61.734 62.300 -0.162 0.000 0.872 93 V CB 1.200 32.958 31.823 -0.110 0.000 1.002 93 V HN 0.890 nan 8.190 nan 0.000 0.464 94 D N 3.849 124.215 120.400 -0.057 0.000 2.412 94 D HA 0.194 4.834 4.640 0.000 0.000 0.224 94 D C 0.680 177.074 176.300 0.155 0.000 1.093 94 D CA -0.135 53.917 54.000 0.087 0.000 0.850 94 D CB 1.755 42.680 40.800 0.209 0.000 1.046 94 D HN 0.592 nan 8.370 nan 0.000 0.507 95 S N 1.147 116.950 115.700 0.171 0.000 2.588 95 S HA 0.003 4.473 4.470 0.000 0.000 0.245 95 S C 1.362 176.075 174.600 0.187 0.000 1.021 95 S CA -0.229 58.071 58.200 0.167 0.000 1.006 95 S CB 0.098 63.381 63.200 0.138 0.000 0.830 95 S HN 0.447 nan 8.310 nan 0.000 0.468 96 T N -2.452 112.249 114.554 0.244 0.000 3.054 96 T HA 0.354 4.704 4.350 0.000 0.000 0.259 96 T C 1.769 176.555 174.700 0.145 0.000 1.092 96 T CA 0.809 63.050 62.100 0.235 0.000 1.121 96 T CB -0.706 68.386 68.868 0.373 0.000 0.912 96 T HN 1.254 nan 8.240 nan 0.000 0.489 97 G N 0.373 109.257 108.800 0.140 0.000 2.168 97 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 97 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 97 G C 0.654 175.552 174.900 -0.003 0.000 0.997 97 G CA 0.355 45.497 45.100 0.070 0.000 0.708 97 G HN 0.695 nan 8.290 nan 0.000 0.520 98 V N -1.448 118.433 119.914 -0.055 0.000 3.604 98 V HA 0.391 4.511 4.120 0.000 0.000 0.277 98 V C 0.493 176.195 176.094 -0.652 0.000 1.399 98 V CA 0.683 62.764 62.300 -0.365 0.000 1.034 98 V CB 0.091 31.604 31.823 -0.516 0.000 0.824 98 V HN 0.276 nan 8.190 nan 0.000 0.439 99 F N 1.274 121.292 119.950 0.113 0.000 2.597 99 F HA 0.354 4.881 4.527 -0.000 0.000 0.336 99 F C 1.175 177.047 175.800 0.120 0.000 1.432 99 F CA -0.759 57.311 58.000 0.117 0.000 1.120 99 F CB 0.481 39.575 39.000 0.157 0.000 1.253 99 F HN 0.043 nan 8.300 nan 0.000 0.546 100 K N -1.328 119.167 120.400 0.158 0.000 2.372 100 K HA 0.284 4.604 4.320 0.000 0.000 0.200 100 K C -0.051 176.617 176.600 0.113 0.000 1.022 100 K CA 0.050 56.419 56.287 0.137 0.000 1.125 100 K CB 0.636 33.190 32.500 0.089 0.000 0.855 100 K HN 0.076 nan 8.250 nan 0.000 0.524 101 E N 0.947 121.217 120.200 0.117 0.000 2.281 101 E HA 0.236 4.586 4.350 0.000 0.000 0.262 101 E C 1.009 177.678 176.600 0.114 0.000 0.933 101 E CA -0.667 55.789 56.400 0.094 0.000 0.809 101 E CB 1.440 31.180 29.700 0.066 0.000 1.242 101 E HN -0.024 nan 8.360 nan 0.000 0.418 102 L N 0.650 121.929 121.223 0.093 0.000 2.042 102 L HA -0.260 4.080 4.340 0.000 0.000 0.210 102 L C 1.697 178.625 176.870 0.096 0.000 1.076 102 L CA 1.957 56.853 54.840 0.095 0.000 0.749 102 L CB -0.477 41.627 42.059 0.075 0.000 0.893 102 L HN 0.542 nan 8.230 nan 0.000 0.432 103 D N -0.992 119.458 120.400 0.084 0.000 2.144 103 D HA -0.155 4.485 4.640 0.000 0.000 0.200 103 D C 2.046 178.410 176.300 0.107 0.000 0.978 103 D CA 1.388 55.436 54.000 0.079 0.000 0.833 103 D CB -0.381 40.456 40.800 0.061 0.000 0.961 103 D HN 0.349 nan 8.370 nan 0.000 0.470 104 S N 0.614 116.401 115.700 0.145 0.000 2.362 104 S HA 0.130 4.600 4.470 0.000 0.000 0.221 104 S C 2.277 177.045 174.600 0.279 0.000 1.032 104 S CA 0.567 58.913 58.200 0.243 0.000 0.973 104 S CB -0.810 62.543 63.200 0.255 0.000 0.849 104 S HN 0.388 nan 8.310 nan 0.000 0.465 105 A N 1.537 124.514 122.820 0.261 0.000 2.070 105 A HA -0.091 4.229 4.320 0.000 0.000 0.220 105 A C 2.221 179.917 177.584 0.187 0.000 1.159 105 A CA 1.697 53.897 52.037 0.271 0.000 0.656 105 A CB -0.911 18.237 19.000 0.247 0.000 0.800 105 A HN 0.524 nan 8.150 nan 0.000 0.453 106 Q N 0.650 120.529 119.800 0.131 0.000 2.234 106 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 106 Q C 1.730 177.761 176.000 0.053 0.000 0.980 106 Q CA 2.047 57.905 55.803 0.092 0.000 0.869 106 Q CB -0.427 28.354 28.738 0.071 0.000 0.912 106 Q HN 0.693 nan 8.270 nan 0.000 0.436 107 K N -0.860 119.535 120.400 -0.008 0.000 2.103 107 K HA -0.191 4.129 4.320 0.000 0.000 0.207 107 K C 2.037 178.551 176.600 -0.144 0.000 1.048 107 K CA 1.394 57.604 56.287 -0.128 0.000 0.930 107 K CB -0.302 32.038 32.500 -0.267 0.000 0.716 107 K HN 0.469 nan 8.250 nan 0.000 0.444 108 H N 0.597 119.672 119.070 0.008 0.000 2.389 108 H HA -0.052 4.504 4.556 0.000 0.000 0.299 108 H C 2.187 177.626 175.328 0.185 0.000 1.081 108 H CA 1.008 57.150 56.048 0.157 0.000 1.345 108 H CB 0.063 29.946 29.762 0.202 0.000 1.393 108 H HN 0.110 nan 8.280 nan 0.000 0.520 109 I N 1.063 121.762 120.570 0.215 0.000 2.252 109 I HA -0.199 3.971 4.170 0.000 0.000 0.245 109 I C 1.759 177.933 176.117 0.094 0.000 1.102 109 I CA 1.067 62.452 61.300 0.142 0.000 1.385 109 I CB -0.889 37.171 38.000 0.100 0.000 1.064 109 I HN 0.080 nan 8.210 nan 0.000 0.414 110 D N 1.286 121.716 120.400 0.050 0.000 2.221 110 D HA -0.115 4.525 4.640 0.000 0.000 0.204 110 D C 2.091 178.384 176.300 -0.012 0.000 0.982 110 D CA 1.345 55.349 54.000 0.006 0.000 0.857 110 D CB -0.017 40.767 40.800 -0.027 0.000 0.934 110 D HN 0.326 nan 8.370 nan 0.000 0.475 111 A N -0.837 121.977 122.820 -0.011 0.000 2.206 111 A HA 0.411 4.731 4.320 0.000 0.000 0.211 111 A C 1.818 179.439 177.584 0.061 0.000 1.158 111 A CA 1.281 53.275 52.037 -0.072 0.000 0.761 111 A CB 0.033 18.858 19.000 -0.292 0.000 0.801 111 A HN 0.282 nan 8.150 nan 0.000 0.473 112 G N -2.512 106.368 108.800 0.133 0.000 2.229 112 G HA2 0.188 4.148 3.960 0.000 0.000 0.189 112 G HA3 0.188 4.148 3.960 0.000 0.000 0.189 112 G C 0.373 175.372 174.900 0.164 0.000 1.000 112 G CA 0.008 45.191 45.100 0.138 0.000 0.663 112 G HN 1.429 nan 8.290 nan 0.000 0.493 113 A N 0.475 123.434 122.820 0.231 0.000 2.425 113 A HA 0.678 4.998 4.320 0.000 0.000 0.249 113 A C 1.276 178.888 177.584 0.047 0.000 1.084 113 A CA 0.917 53.000 52.037 0.078 0.000 0.781 113 A CB 0.391 19.393 19.000 0.003 0.000 1.019 113 A HN 0.346 nan 8.150 nan 0.000 0.490 114 K N 0.743 121.142 120.400 -0.003 0.000 2.155 114 K HA -0.015 4.305 4.320 0.000 0.000 0.203 114 K C 0.195 176.803 176.600 0.013 0.000 1.052 114 K CA 1.168 57.459 56.287 0.006 0.000 0.948 114 K CB -0.008 32.486 32.500 -0.010 0.000 0.728 114 K HN 0.659 nan 8.250 nan 0.000 0.448 115 K N 0.062 120.454 120.400 -0.013 0.000 2.533 115 K HA 0.439 4.759 4.320 0.000 0.000 0.272 115 K C -1.497 175.085 176.600 -0.031 0.000 0.985 115 K CA -0.753 55.534 56.287 0.000 0.000 0.876 115 K CB 3.012 35.508 32.500 -0.006 0.000 1.452 115 K HN -0.280 nan 8.250 nan 0.000 0.439 116 V N 1.401 121.316 119.914 0.002 0.000 2.709 116 V HA 0.436 4.556 4.120 0.000 0.000 0.308 116 V C -1.051 175.041 176.094 -0.004 0.000 1.062 116 V CA -0.898 61.390 62.300 -0.020 0.000 0.901 116 V CB 2.024 33.881 31.823 0.056 0.000 1.003 116 V HN 0.455 nan 8.190 nan 0.000 0.425 117 V N 5.676 125.566 119.914 -0.040 0.000 2.376 117 V HA 0.483 4.603 4.120 0.000 0.000 0.287 117 V C -0.236 175.869 176.094 0.017 0.000 1.015 117 V CA -0.339 61.952 62.300 -0.016 0.000 0.834 117 V CB 1.673 33.456 31.823 -0.067 0.000 1.001 117 V HN 0.694 nan 8.190 nan 0.000 0.428 118 I N 4.438 125.052 120.570 0.073 0.000 2.352 118 I HA 0.206 4.376 4.170 0.000 0.000 0.290 118 I C 1.165 177.357 176.117 0.125 0.000 1.036 118 I CA -0.075 61.292 61.300 0.112 0.000 1.336 118 I CB 1.699 39.781 38.000 0.136 0.000 1.407 118 I HN 0.710 nan 8.210 nan 0.000 0.497 119 T N 3.102 117.743 114.554 0.145 0.000 3.607 119 T HA 0.647 4.997 4.350 0.000 0.000 0.225 119 T C -0.013 174.868 174.700 0.302 0.000 0.904 119 T CA -0.468 61.770 62.100 0.230 0.000 0.962 119 T CB -0.370 68.624 68.868 0.210 0.000 1.221 119 T HN 0.712 nan 8.240 nan 0.000 0.641 120 A N 1.748 124.705 122.820 0.228 0.000 2.597 120 A HA 0.777 5.097 4.320 0.000 0.000 0.292 120 A C -2.995 174.651 177.584 0.104 0.000 1.057 120 A CA -1.588 50.529 52.037 0.134 0.000 0.674 120 A CB 0.919 19.972 19.000 0.089 0.000 1.278 120 A HN 0.240 nan 8.150 nan 0.000 0.416 121 P HA 0.330 nan 4.420 nan 0.000 0.288 121 P C -0.651 176.670 177.300 0.035 0.000 1.291 121 P CA 0.156 63.276 63.100 0.034 0.000 0.766 121 P CB 0.555 32.254 31.700 -0.003 0.000 1.242 125 A N 4.723 127.576 122.820 0.055 0.000 2.488 125 A HA 0.615 4.935 4.320 0.000 0.000 0.249 125 A C -2.199 175.416 177.584 0.051 0.000 1.083 125 A CA -1.114 50.969 52.037 0.077 0.000 0.768 125 A CB -0.327 18.736 19.000 0.105 0.000 1.017 125 A HN 0.454 nan 8.150 nan 0.000 0.496 126 P HA 0.084 nan 4.420 nan 0.000 0.265 126 P C -0.542 176.675 177.300 -0.138 0.000 1.193 126 P CA 0.566 63.636 63.100 -0.050 0.000 0.765 126 P CB 0.480 32.207 31.700 0.045 0.000 0.823 127 M N 2.868 122.264 119.600 -0.340 0.000 2.423 127 M HA 0.492 4.972 4.480 0.000 0.000 0.335 127 M C -0.418 175.485 176.300 -0.662 0.000 1.177 127 M CA -0.369 54.761 55.300 -0.284 0.000 1.038 127 M CB 0.996 33.517 32.600 -0.131 0.000 1.641 127 M HN 0.204 nan 8.290 nan 0.000 0.455 128 F N 0.470 120.438 119.950 0.030 0.000 2.578 128 F HA 0.611 5.138 4.527 0.000 0.000 0.311 128 F C -0.643 175.147 175.800 -0.016 0.000 1.094 128 F CA -0.920 57.084 58.000 0.006 0.000 0.923 128 F CB 1.859 40.857 39.000 -0.003 0.000 1.230 128 F HN 0.112 nan 8.300 nan 0.000 0.450 129 V N 3.607 123.600 119.914 0.131 0.000 2.409 129 V HA 0.303 4.423 4.120 0.000 0.000 0.290 129 V C -0.453 175.661 176.094 0.033 0.000 1.017 129 V CA -0.983 61.355 62.300 0.063 0.000 0.841 129 V CB 1.716 33.561 31.823 0.037 0.000 1.003 129 V HN 0.549 nan 8.190 nan 0.000 0.426 130 V N 5.125 125.035 119.914 -0.008 0.000 2.557 130 V HA 0.356 4.476 4.120 0.000 0.000 0.301 130 V C 1.493 177.577 176.094 -0.017 0.000 1.026 130 V CA 1.892 64.163 62.300 -0.049 0.000 1.137 130 V CB 0.253 32.034 31.823 -0.069 0.000 0.917 130 V HN 1.313 nan 8.190 nan 0.000 0.484 131 G N 3.448 112.235 108.800 -0.021 0.000 2.194 131 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 131 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 131 G C 0.311 175.214 174.900 0.004 0.000 0.987 131 G CA 0.223 45.322 45.100 -0.002 0.000 0.635 131 G HN 0.685 nan 8.290 nan 0.000 0.520 132 V N 0.281 120.201 119.914 0.010 0.000 3.029 132 V HA 0.268 4.388 4.120 0.000 0.000 0.230 132 V C 1.330 177.442 176.094 0.031 0.000 1.254 132 V CA 1.592 63.901 62.300 0.015 0.000 1.276 132 V CB 0.553 32.383 31.823 0.013 0.000 1.080 132 V HN 0.704 nan 8.190 nan 0.000 0.495 133 N N 0.145 118.883 118.700 0.063 0.000 2.162 133 N HA -0.043 4.697 4.740 0.000 0.000 0.232 133 N C 1.170 176.817 175.510 0.229 0.000 1.361 133 N CA 0.580 53.703 53.050 0.121 0.000 0.786 133 N CB -0.113 38.438 38.487 0.106 0.000 1.290 133 N HN 0.518 nan 8.380 nan 0.000 0.505 134 E N 1.864 122.120 120.200 0.094 0.000 2.204 134 E HA -0.223 4.127 4.350 0.000 0.000 0.195 134 E C 0.616 177.172 176.600 -0.073 0.000 0.990 134 E CA 1.471 57.822 56.400 -0.081 0.000 0.821 134 E CB -0.422 29.005 29.700 -0.455 0.000 0.750 134 E HN 0.522 nan 8.360 nan 0.000 0.477 135 D N 1.134 121.550 120.400 0.027 0.000 2.309 135 D HA -0.169 4.471 4.640 0.000 0.000 0.212 135 D C 1.233 177.635 176.300 0.169 0.000 0.968 135 D CA 0.631 54.710 54.000 0.131 0.000 0.882 135 D CB -0.177 40.676 40.800 0.089 0.000 0.918 135 D HN 0.066 nan 8.370 nan 0.000 0.503 136 K N -0.012 120.513 120.400 0.207 0.000 2.487 136 K HA -0.015 4.305 4.320 0.000 0.000 0.192 136 K C 0.756 177.528 176.600 0.288 0.000 1.027 136 K CA -0.347 56.083 56.287 0.239 0.000 1.054 136 K CB -0.685 31.973 32.500 0.264 0.000 0.824 136 K HN 0.328 nan 8.250 nan 0.000 0.510 137 Y N 1.281 121.599 120.300 0.031 0.000 2.139 137 Y HA 0.120 4.670 4.550 0.000 0.000 0.368 137 Y C 1.284 177.152 175.900 -0.053 0.000 1.260 137 Y CA 0.361 58.298 58.100 -0.272 0.000 1.696 137 Y CB -0.038 38.157 38.460 -0.442 0.000 1.439 137 Y HN 0.072 nan 8.280 nan 0.000 0.707 142 K N 0.927 121.412 120.400 0.142 0.000 2.305 142 K HA 0.302 4.622 4.320 0.000 0.000 0.199 142 K C 0.220 176.900 176.600 0.132 0.000 1.047 142 K CA 0.756 57.120 56.287 0.129 0.000 0.976 142 K CB 0.365 32.916 32.500 0.084 0.000 0.765 142 K HN 0.367 nan 8.250 nan 0.000 0.474 143 I N 1.860 122.523 120.570 0.155 0.000 2.468 143 I HA 0.162 4.332 4.170 0.000 0.000 0.284 143 I C -0.710 175.524 176.117 0.195 0.000 1.038 143 I CA -1.051 60.338 61.300 0.149 0.000 1.083 143 I CB 1.884 39.964 38.000 0.133 0.000 1.223 143 I HN -0.250 nan 8.210 nan 0.000 0.443 144 V N 2.135 122.163 119.914 0.191 0.000 3.074 144 V HA 0.794 4.914 4.120 0.000 0.000 0.314 144 V C -0.448 175.760 176.094 0.189 0.000 1.117 144 V CA -0.559 61.899 62.300 0.263 0.000 1.014 144 V CB 1.992 34.025 31.823 0.350 0.000 1.057 144 V HN 0.668 nan 8.190 nan 0.000 0.438 145 S N 0.901 116.723 115.700 0.203 0.000 2.536 145 S HA 0.446 4.916 4.470 0.000 0.000 0.298 145 S C 0.153 174.846 174.600 0.156 0.000 1.083 145 S CA -0.580 57.708 58.200 0.146 0.000 0.995 145 S CB 1.563 64.827 63.200 0.105 0.000 1.058 145 S HN 0.996 nan 8.310 nan 0.000 0.488 146 N N 2.183 120.968 118.700 0.142 0.000 2.251 146 N HA 0.292 5.032 4.740 0.000 0.000 0.217 146 N C 0.721 176.367 175.510 0.227 0.000 1.124 146 N CA 0.501 53.628 53.050 0.128 0.000 0.843 146 N CB -0.027 38.449 38.487 -0.019 0.000 1.024 146 N HN 0.903 nan 8.380 nan 0.000 0.501 147 A N 0.464 123.389 122.820 0.175 0.000 5.821 147 A HA -0.249 4.071 4.320 0.000 0.000 0.282 147 A C 0.234 177.914 177.584 0.160 0.000 2.032 147 A CA 0.936 53.049 52.037 0.126 0.000 0.715 147 A CB -1.882 17.166 19.000 0.080 0.000 1.178 147 A HN 0.585 nan 8.150 nan 0.000 0.370 148 S N -1.989 113.721 115.700 0.017 0.000 2.726 148 S HA 0.550 5.020 4.470 0.000 0.000 0.308 148 S C 1.316 175.730 174.600 -0.310 0.000 1.115 148 S CA 0.308 58.354 58.200 -0.257 0.000 0.965 148 S CB 0.998 64.077 63.200 -0.201 0.000 1.145 148 S HN 2.431 nan 8.310 nan 0.000 0.532 149 C N -0.349 118.632 119.300 -0.532 0.000 2.440 149 C HA 0.039 4.499 4.460 0.000 0.000 0.278 149 C C 2.463 177.303 174.990 -0.250 0.000 1.295 149 C CA 1.243 60.141 59.018 -0.201 0.000 1.738 149 C CB -2.211 25.511 27.740 -0.029 0.000 1.987 149 C HN 0.882 nan 8.230 nan 0.000 0.492 150 T N 1.502 115.888 114.554 -0.280 0.000 2.708 150 T HA -0.126 4.224 4.350 0.000 0.000 0.266 150 T C 1.884 176.365 174.700 -0.365 0.000 1.037 150 T CA 2.454 64.263 62.100 -0.485 0.000 1.146 150 T CB -0.755 67.990 68.868 -0.205 0.000 0.865 150 T HN 0.679 nan 8.240 nan 0.000 0.435 151 T N 2.348 116.783 114.554 -0.197 0.000 2.833 151 T HA -0.065 4.285 4.350 0.000 0.000 0.269 151 T C 1.916 176.560 174.700 -0.093 0.000 1.054 151 T CA 0.758 62.786 62.100 -0.120 0.000 1.135 151 T CB -0.301 68.529 68.868 -0.064 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 N N 0.253 118.915 118.700 -0.063 0.000 2.396 152 N HA -0.059 4.681 4.740 0.000 0.000 0.180 152 N C 2.057 177.532 175.510 -0.058 0.000 1.028 152 N CA 0.620 53.673 53.050 0.005 0.000 0.893 152 N CB -0.150 38.425 38.487 0.147 0.000 0.967 152 N HN 0.407 nan 8.380 nan 0.000 0.440 153 C N 0.145 119.315 119.300 -0.217 0.000 2.522 153 C HA 0.111 4.571 4.460 0.000 0.000 0.280 153 C C 2.611 177.513 174.990 -0.147 0.000 1.303 153 C CA 0.016 58.889 59.018 -0.242 0.000 1.709 153 C CB -1.000 26.336 27.740 -0.673 0.000 2.071 153 C HN 0.329 nan 8.230 nan 0.000 0.492 154 L N 2.356 123.475 121.223 -0.172 0.000 2.044 154 L HA 0.208 4.548 4.340 0.000 0.000 0.205 154 L C 2.693 179.540 176.870 -0.040 0.000 1.075 154 L CA 2.586 57.372 54.840 -0.091 0.000 0.747 154 L CB -1.184 40.815 42.059 -0.099 0.000 0.903 154 L HN 0.363 nan 8.230 nan 0.000 0.435 155 A N 0.300 123.095 122.820 -0.042 0.000 1.884 155 A HA -0.178 4.142 4.320 0.000 0.000 0.219 155 A C 0.168 177.751 177.584 -0.002 0.000 1.197 155 A CA 2.348 54.374 52.037 -0.019 0.000 0.637 155 A CB -2.215 16.774 19.000 -0.018 0.000 0.827 155 A HN 0.466 nan 8.150 nan 0.000 0.450 156 P HA -0.138 nan 4.420 nan 0.000 0.216 156 P C 1.319 178.630 177.300 0.018 0.000 1.150 156 P CA 0.913 64.022 63.100 0.015 0.000 0.837 156 P CB -0.065 31.654 31.700 0.030 0.000 0.786 157 I N -0.323 120.266 120.570 0.032 0.000 2.202 157 I HA -0.159 4.011 4.170 0.000 0.000 0.242 157 I C 2.266 178.407 176.117 0.039 0.000 1.091 157 I CA 1.514 62.845 61.300 0.052 0.000 1.368 157 I CB -1.953 36.108 38.000 0.102 0.000 1.058 157 I HN -0.092 nan 8.210 nan 0.000 0.410 158 A N 0.857 123.695 122.820 0.030 0.000 1.917 158 A HA -0.288 4.032 4.320 0.000 0.000 0.219 158 A C 2.463 180.059 177.584 0.020 0.000 1.182 158 A CA 2.267 54.321 52.037 0.028 0.000 0.633 158 A CB -0.657 18.352 19.000 0.014 0.000 0.819 158 A HN 0.432 nan 8.150 nan 0.000 0.448 159 K N -0.307 120.098 120.400 0.007 0.000 2.026 159 K HA -0.085 4.235 4.320 0.000 0.000 0.208 159 K C 1.841 178.431 176.600 -0.018 0.000 1.048 159 K CA 1.592 57.877 56.287 -0.004 0.000 0.929 159 K CB -0.343 32.153 32.500 -0.007 0.000 0.713 159 K HN 0.498 nan 8.250 nan 0.000 0.439 160 I N 1.260 121.818 120.570 -0.021 0.000 2.127 160 I HA -0.313 3.857 4.170 0.000 0.000 0.241 160 I C 2.158 178.247 176.117 -0.046 0.000 1.075 160 I CA 0.926 62.196 61.300 -0.050 0.000 1.334 160 I CB -0.322 37.641 38.000 -0.061 0.000 1.040 160 I HN 0.218 nan 8.210 nan 0.000 0.405 161 I N 0.769 121.358 120.570 0.032 0.000 2.226 161 I HA -0.273 3.897 4.170 0.000 0.000 0.245 161 I C 2.298 178.477 176.117 0.103 0.000 1.100 161 I CA 1.673 63.065 61.300 0.153 0.000 1.374 161 I CB -1.704 36.400 38.000 0.174 0.000 1.057 161 I HN 0.342 nan 8.210 nan 0.000 0.413 162 N N 1.180 119.906 118.700 0.045 0.000 2.188 162 N HA -0.182 4.558 4.740 0.000 0.000 0.184 162 N C 1.396 176.888 175.510 -0.031 0.000 1.018 162 N CA 1.390 54.455 53.050 0.025 0.000 0.858 162 N CB -0.001 38.496 38.487 0.017 0.000 0.989 162 N HN 0.192 nan 8.380 nan 0.000 0.426 163 D N -0.091 120.267 120.400 -0.070 0.000 2.144 163 D HA -0.093 4.547 4.640 0.000 0.000 0.200 163 D C 1.597 177.775 176.300 -0.204 0.000 0.978 163 D CA 0.812 54.746 54.000 -0.109 0.000 0.833 163 D CB -0.034 40.705 40.800 -0.102 0.000 0.961 163 D HN 0.320 nan 8.370 nan 0.000 0.470 164 E N -0.862 119.123 120.200 -0.359 0.000 2.102 164 E HA 0.031 4.381 4.350 0.000 0.000 0.190 164 E C 1.484 177.582 176.600 -0.837 0.000 0.971 164 E CA 0.534 56.490 56.400 -0.740 0.000 0.821 164 E CB 0.127 29.069 29.700 -1.264 0.000 0.777 164 E HN 0.320 nan 8.360 nan 0.000 0.460 165 F N -0.701 119.241 119.950 -0.013 0.000 2.740 165 F HA 0.396 4.923 4.527 0.000 0.000 0.304 165 F C 0.937 176.741 175.800 0.007 0.000 1.098 165 F CA 0.329 58.329 58.000 -0.001 0.000 1.258 165 F CB 0.502 39.505 39.000 0.005 0.000 1.061 165 F HN -0.050 nan 8.300 nan 0.000 0.598 166 G N 2.101 110.980 108.800 0.130 0.000 2.999 166 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 166 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 166 G C -0.871 174.097 174.900 0.113 0.000 1.057 166 G CA -0.925 44.228 45.100 0.089 0.000 0.784 166 G HN 0.181 nan 8.290 nan 0.000 0.575 167 I N 2.085 122.704 120.570 0.082 0.000 2.321 167 I HA 0.252 4.422 4.170 0.000 0.000 0.291 167 I C 1.406 177.561 176.117 0.062 0.000 0.998 167 I CA -0.531 60.818 61.300 0.080 0.000 1.227 167 I CB 1.683 39.724 38.000 0.068 0.000 1.368 167 I HN 0.884 nan 8.210 nan 0.000 0.466 168 E N 6.053 126.293 120.200 0.067 0.000 2.028 168 E HA -0.077 4.273 4.350 0.000 0.000 0.190 168 E C 0.002 176.630 176.600 0.046 0.000 0.984 168 E CA 0.954 57.384 56.400 0.050 0.000 0.800 168 E CB 0.511 30.241 29.700 0.050 0.000 0.758 168 E HN 0.768 nan 8.360 nan 0.000 0.448 169 E N -1.803 118.432 120.200 0.059 0.000 2.396 169 E HA 0.534 4.884 4.350 0.000 0.000 0.280 169 E C -0.992 175.651 176.600 0.072 0.000 1.065 169 E CA -0.883 55.549 56.400 0.053 0.000 0.831 169 E CB 1.452 31.177 29.700 0.042 0.000 1.272 169 E HN 0.121 nan 8.360 nan 0.000 0.443 170 G N 0.818 109.652 108.800 0.057 0.000 2.696 170 G HA2 0.567 4.527 3.960 0.000 0.000 0.295 170 G HA3 0.567 4.527 3.960 0.000 0.000 0.295 170 G C -1.865 173.061 174.900 0.043 0.000 1.398 170 G CA -0.711 44.425 45.100 0.060 0.000 0.920 170 G HN 0.207 nan 8.290 nan 0.000 0.492 171 L N 1.814 123.063 121.223 0.044 0.000 2.356 171 L HA 0.644 4.984 4.340 0.000 0.000 0.277 171 L C -0.009 176.867 176.870 0.010 0.000 0.996 171 L CA -0.891 53.966 54.840 0.029 0.000 0.822 171 L CB 1.530 43.617 42.059 0.047 0.000 1.256 171 L HN 0.688 nan 8.230 nan 0.000 0.413 172 M N 2.773 122.371 119.600 -0.004 0.000 2.578 172 M HA 0.609 5.089 4.480 0.000 0.000 0.321 172 M C -1.102 175.191 176.300 -0.012 0.000 1.182 172 M CA -0.124 55.169 55.300 -0.012 0.000 0.965 172 M CB 2.056 34.643 32.600 -0.022 0.000 1.694 172 M HN 0.581 nan 8.290 nan 0.000 0.461 173 T N 1.900 116.455 114.554 0.002 0.000 2.921 173 T HA 0.379 4.729 4.350 0.000 0.000 0.297 173 T C -1.065 173.669 174.700 0.056 0.000 1.013 173 T CA -0.391 61.724 62.100 0.024 0.000 0.990 173 T CB 1.668 70.590 68.868 0.090 0.000 1.023 173 T HN 0.715 nan 8.240 nan 0.000 0.447 174 T N 2.716 117.325 114.554 0.092 0.000 2.786 174 T HA 0.565 4.915 4.350 0.000 0.000 0.283 174 T C -0.629 174.232 174.700 0.267 0.000 0.992 174 T CA -0.449 61.752 62.100 0.168 0.000 0.954 174 T CB 0.472 69.456 68.868 0.193 0.000 0.934 174 T HN 0.329 nan 8.240 nan 0.000 0.440 175 V N 7.866 127.907 119.914 0.211 0.000 2.364 175 V HA 0.505 4.625 4.120 0.000 0.000 0.272 175 V C -0.041 176.148 176.094 0.157 0.000 1.036 175 V CA -0.405 62.004 62.300 0.181 0.000 0.880 175 V CB 0.139 32.023 31.823 0.101 0.000 0.991 175 V HN 1.079 nan 8.190 nan 0.000 0.460 176 H N 1.686 120.809 119.070 0.089 0.000 2.977 176 H HA 0.703 5.259 4.556 0.000 0.000 0.350 176 H C -0.011 175.340 175.328 0.038 0.000 1.238 176 H CA -0.417 55.654 56.048 0.039 0.000 1.124 176 H CB 1.783 31.579 29.762 0.056 0.000 1.866 176 H HN 0.338 nan 8.280 nan 0.000 0.550 177 S N 0.313 116.042 115.700 0.048 0.000 2.843 177 S HA 0.304 4.774 4.470 0.000 0.000 0.249 177 S C -0.130 174.566 174.600 0.161 0.000 1.047 177 S CA -0.619 57.601 58.200 0.033 0.000 1.042 177 S CB -0.767 62.443 63.200 0.017 0.000 0.936 177 S HN 0.531 nan 8.310 nan 0.000 0.531 178 I N 3.332 124.142 120.570 0.401 0.000 2.598 178 I HA 0.045 4.215 4.170 0.000 0.000 0.284 178 I C 1.129 177.344 176.117 0.164 0.000 1.140 178 I CA -0.067 61.372 61.300 0.231 0.000 1.420 178 I CB 0.280 38.353 38.000 0.121 0.000 1.387 178 I HN 0.172 nan 8.210 nan 0.000 0.553 201 G N 1.961 110.755 108.800 -0.010 0.000 2.162 201 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 201 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 201 G C -0.249 174.643 174.900 -0.014 0.000 0.976 201 G CA 0.281 45.374 45.100 -0.013 0.000 0.655 201 G HN 0.945 nan 8.290 nan 0.000 0.533 202 N N -0.311 118.382 118.700 -0.012 0.000 2.272 202 N HA 0.649 5.389 4.740 0.000 0.000 0.305 202 N C -0.274 175.228 175.510 -0.013 0.000 1.103 202 N CA -0.509 52.535 53.050 -0.010 0.000 0.791 202 N CB 1.584 40.072 38.487 0.002 0.000 1.356 202 N HN 0.173 nan 8.380 nan 0.000 0.486 203 I N 2.293 122.856 120.570 -0.012 0.000 2.339 203 I HA 0.422 4.592 4.170 0.000 0.000 0.290 203 I C -0.211 175.947 176.117 0.067 0.000 0.994 203 I CA -0.449 60.847 61.300 -0.008 0.000 1.191 203 I CB 0.939 38.887 38.000 -0.088 0.000 1.343 203 I HN 0.233 nan 8.210 nan 0.000 0.458 204 I N 8.425 129.064 120.570 0.115 0.000 2.439 204 I HA 0.368 4.538 4.170 0.000 0.000 0.285 204 I C -2.381 173.851 176.117 0.191 0.000 1.021 204 I CA -1.944 59.435 61.300 0.131 0.000 1.091 204 I CB 2.210 40.249 38.000 0.066 0.000 1.242 204 I HN 0.284 nan 8.210 nan 0.000 0.439 205 P HA 0.336 nan 4.420 nan 0.000 0.279 205 P C -0.749 176.536 177.300 -0.026 0.000 1.252 205 P CA -0.199 62.906 63.100 0.009 0.000 0.811 205 P CB 1.798 33.509 31.700 0.018 0.000 1.035 206 S N -0.279 115.364 115.700 -0.096 0.000 2.611 206 S HA 0.369 4.839 4.470 0.000 0.000 0.270 206 S C -0.551 174.001 174.600 -0.080 0.000 1.131 206 S CA -0.763 57.409 58.200 -0.047 0.000 0.826 206 S CB 0.316 63.523 63.200 0.011 0.000 1.095 206 S HN 0.320 nan 8.310 nan 0.000 0.461 207 S N 0.585 116.250 115.700 -0.057 0.000 2.634 207 S HA 0.800 5.270 4.470 0.000 0.000 0.261 207 S C -0.070 174.493 174.600 -0.061 0.000 1.271 207 S CA -0.160 58.003 58.200 -0.062 0.000 0.985 207 S CB 1.093 64.266 63.200 -0.045 0.000 0.968 207 S HN 1.060 nan 8.310 nan 0.000 0.568 208 T N -0.890 113.625 114.554 -0.064 0.000 3.159 208 T HA 0.496 4.846 4.350 0.000 0.000 0.343 208 T C 0.343 175.007 174.700 -0.060 0.000 1.364 208 T CA -0.197 61.861 62.100 -0.070 0.000 1.102 208 T CB 0.861 69.678 68.868 -0.086 0.000 1.263 208 T HN 0.627 nan 8.240 nan 0.000 0.477 209 G N 1.347 110.112 108.800 -0.058 0.000 3.126 209 G HA2 0.433 4.393 3.960 0.000 0.000 0.224 209 G HA3 0.433 4.393 3.960 0.000 0.000 0.224 209 G C 1.491 176.358 174.900 -0.054 0.000 1.142 209 G CA 0.631 45.702 45.100 -0.049 0.000 0.759 209 G HN 0.992 nan 8.290 nan 0.000 0.550 210 A N 1.053 123.832 122.820 -0.069 0.000 1.978 210 A HA 0.216 4.536 4.320 0.000 0.000 0.220 210 A C 2.664 180.207 177.584 -0.068 0.000 1.170 210 A CA 2.198 54.188 52.037 -0.078 0.000 0.636 210 A CB -0.400 18.538 19.000 -0.102 0.000 0.810 210 A HN 0.620 nan 8.150 nan 0.000 0.448 211 A N -0.427 122.358 122.820 -0.058 0.000 1.874 211 A HA -0.039 4.281 4.320 0.000 0.000 0.214 211 A C 2.095 179.657 177.584 -0.037 0.000 1.189 211 A CA 1.702 53.712 52.037 -0.046 0.000 0.615 211 A CB -0.403 18.574 19.000 -0.038 0.000 0.830 211 A HN 0.505 nan 8.150 nan 0.000 0.443 212 K N -0.015 120.364 120.400 -0.035 0.000 2.103 212 K HA -0.087 4.233 4.320 0.000 0.000 0.207 212 K C 1.968 178.549 176.600 -0.032 0.000 1.048 212 K CA 1.197 57.467 56.287 -0.029 0.000 0.930 212 K CB -0.316 32.167 32.500 -0.028 0.000 0.716 212 K HN 0.355 nan 8.250 nan 0.000 0.444 213 A N 0.498 123.295 122.820 -0.039 0.000 2.076 213 A HA -0.104 4.216 4.320 0.000 0.000 0.220 213 A C 2.070 179.629 177.584 -0.042 0.000 1.160 213 A CA 1.466 53.478 52.037 -0.041 0.000 0.653 213 A CB -0.485 18.489 19.000 -0.043 0.000 0.801 213 A HN 0.183 nan 8.150 nan 0.000 0.455 214 V N -0.208 119.683 119.914 -0.038 0.000 2.490 214 V HA -0.183 3.937 4.120 0.000 0.000 0.250 214 V C 2.699 178.774 176.094 -0.032 0.000 1.061 214 V CA 1.710 63.990 62.300 -0.034 0.000 1.064 214 V CB -1.309 30.497 31.823 -0.027 0.000 0.670 214 V HN 0.619 nan 8.190 nan 0.000 0.461 215 G N -0.429 108.353 108.800 -0.030 0.000 2.470 215 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 215 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 215 G C 1.669 176.546 174.900 -0.038 0.000 1.121 215 G CA 0.395 45.479 45.100 -0.027 0.000 0.766 215 G HN 0.362 nan 8.290 nan 0.000 0.553 216 K N 0.315 120.685 120.400 -0.050 0.000 2.076 216 K HA 0.027 4.347 4.320 0.000 0.000 0.204 216 K C 2.635 179.176 176.600 -0.098 0.000 1.051 216 K CA 1.251 57.494 56.287 -0.073 0.000 0.949 216 K CB -0.454 31.998 32.500 -0.081 0.000 0.726 216 K HN 0.420 nan 8.250 nan 0.000 0.443 217 V N -1.685 118.178 119.914 -0.086 0.000 3.406 217 V HA 0.209 4.329 4.120 0.000 0.000 0.263 217 V C 0.976 177.043 176.094 -0.045 0.000 1.172 217 V CA 0.445 62.693 62.300 -0.087 0.000 1.140 217 V CB -0.238 31.547 31.823 -0.064 0.000 0.784 217 V HN 0.021 nan 8.190 nan 0.000 0.467 218 L N 0.718 121.920 121.223 -0.035 0.000 2.475 218 L HA 0.398 4.738 4.340 0.000 0.000 0.253 218 L C -1.916 174.943 176.870 -0.019 0.000 1.483 218 L CA -1.302 53.526 54.840 -0.019 0.000 0.869 218 L CB 1.855 43.907 42.059 -0.012 0.000 1.086 218 L HN 0.052 nan 8.230 nan 0.000 0.514 219 P HA -0.267 nan 4.420 nan 0.000 0.218 219 P C 1.355 178.649 177.300 -0.011 0.000 1.152 219 P CA 1.301 64.389 63.100 -0.018 0.000 0.857 219 P CB 0.322 32.012 31.700 -0.017 0.000 0.787 220 E N -0.356 119.840 120.200 -0.007 0.000 2.331 220 E HA -0.161 4.189 4.350 0.000 0.000 0.199 220 E C 1.115 177.715 176.600 -0.000 0.000 1.008 220 E CA 0.760 57.159 56.400 -0.002 0.000 0.843 220 E CB -0.491 29.209 29.700 -0.001 0.000 0.761 220 E HN 0.252 nan 8.360 nan 0.000 0.507 221 L N 0.982 122.203 121.223 -0.003 0.000 2.769 221 L HA 0.185 4.525 4.340 0.000 0.000 0.240 221 L C 0.741 177.609 176.870 -0.004 0.000 1.163 221 L CA -0.391 54.450 54.840 0.000 0.000 0.962 221 L CB 0.199 42.259 42.059 0.001 0.000 1.258 221 L HN 0.136 nan 8.230 nan 0.000 0.513 222 Q N 0.874 120.669 119.800 -0.007 0.000 2.286 222 Q HA 0.095 4.435 4.340 0.000 0.000 0.290 222 Q C 1.321 177.318 176.000 -0.006 0.000 1.049 222 Q CA 1.157 56.954 55.803 -0.010 0.000 0.923 222 Q CB 0.569 29.300 28.738 -0.012 0.000 1.183 222 Q HN 0.407 nan 8.270 nan 0.000 0.383 223 G N 3.748 112.544 108.800 -0.007 0.000 2.196 223 G HA2 -0.334 3.626 3.960 0.000 0.000 0.268 223 G HA3 -0.334 3.626 3.960 0.000 0.000 0.268 223 G C 0.519 175.419 174.900 0.001 0.000 0.975 223 G CA 0.751 45.849 45.100 -0.004 0.000 0.648 223 G HN 0.711 nan 8.290 nan 0.000 0.538 224 K N -0.718 119.684 120.400 0.003 0.000 2.358 224 K HA 0.537 4.857 4.320 0.000 0.000 0.197 224 K C 0.368 176.976 176.600 0.013 0.000 1.025 224 K CA 0.146 56.440 56.287 0.011 0.000 1.104 224 K CB 0.553 33.062 32.500 0.014 0.000 0.855 224 K HN 0.373 nan 8.250 nan 0.000 0.531 225 L N -0.307 120.920 121.223 0.005 0.000 2.482 225 L HA 0.355 4.695 4.340 0.000 0.000 0.263 225 L C -0.609 176.257 176.870 -0.006 0.000 0.957 225 L CA -0.543 54.299 54.840 0.003 0.000 0.836 225 L CB 2.546 44.605 42.059 -0.000 0.000 1.324 225 L HN -0.148 nan 8.230 nan 0.000 0.406 226 T N 0.709 115.259 114.554 -0.006 0.000 2.661 226 T HA 0.875 5.225 4.350 0.000 0.000 0.305 226 T C -1.030 173.658 174.700 -0.019 0.000 1.441 226 T CA 0.197 62.287 62.100 -0.016 0.000 0.999 226 T CB 2.069 70.928 68.868 -0.015 0.000 1.650 226 T HN 0.968 nan 8.240 nan 0.000 0.489 227 G N 0.506 109.287 108.800 -0.031 0.000 2.341 227 G HA2 0.553 4.513 3.960 0.000 0.000 0.299 227 G HA3 0.553 4.513 3.960 0.000 0.000 0.299 227 G C -1.682 173.179 174.900 -0.065 0.000 1.274 227 G CA -0.070 45.006 45.100 -0.040 0.000 0.853 227 G HN 1.028 nan 8.290 nan 0.000 0.493 228 M N -1.303 118.240 119.600 -0.095 0.000 2.948 228 M HA 0.986 5.466 4.480 0.000 0.000 0.278 228 M C -0.389 175.808 176.300 -0.172 0.000 1.293 228 M CA -1.016 54.194 55.300 -0.150 0.000 0.777 228 M CB 1.320 33.792 32.600 -0.214 0.000 1.713 228 M HN 1.939 nan 8.290 nan 0.000 0.444 229 A N 0.003 122.688 122.820 -0.225 0.000 2.498 229 A HA 0.912 5.232 4.320 0.000 0.000 0.298 229 A C -1.993 175.449 177.584 -0.236 0.000 1.075 229 A CA -0.513 51.465 52.037 -0.098 0.000 0.714 229 A CB 1.217 20.268 19.000 0.085 0.000 1.299 229 A HN 0.666 nan 8.150 nan 0.000 0.407 230 F N 0.896 120.922 119.950 0.127 0.000 2.499 230 F HA 0.519 5.046 4.527 0.000 0.000 0.333 230 F C 0.507 176.199 175.800 -0.180 0.000 1.138 230 F CA -0.326 57.677 58.000 0.005 0.000 0.945 230 F CB 1.894 40.887 39.000 -0.011 0.000 1.181 230 F HN 0.675 nan 8.300 nan 0.000 0.435 231 R N 3.636 124.103 120.500 -0.056 0.000 2.308 231 R HA 0.755 5.095 4.340 0.000 0.000 0.305 231 R C -1.349 174.858 176.300 -0.155 0.000 1.053 231 R CA -0.416 55.458 56.100 -0.377 0.000 0.957 231 R CB 1.043 31.227 30.300 -0.193 0.000 1.022 231 R HN 0.572 nan 8.270 nan 0.000 0.461 232 V N 1.630 121.436 119.914 -0.181 0.000 2.925 232 V HA 0.579 4.699 4.120 0.000 0.000 0.311 232 V C -2.524 173.532 176.094 -0.063 0.000 1.104 232 V CA -2.209 60.041 62.300 -0.083 0.000 0.954 232 V CB 1.981 33.770 31.823 -0.058 0.000 1.022 232 V HN 0.798 nan 8.190 nan 0.000 0.427 233 P HA 0.246 nan 4.420 nan 0.000 0.237 233 P C -0.002 177.289 177.300 -0.016 0.000 1.788 233 P CA 0.406 63.493 63.100 -0.022 0.000 1.061 233 P CB -0.323 31.367 31.700 -0.017 0.000 1.967 234 T N -1.589 112.957 114.554 -0.013 0.000 2.858 234 T HA 0.526 4.876 4.350 0.000 0.000 0.285 234 T C 0.501 175.201 174.700 0.000 0.000 1.052 234 T CA -0.567 61.531 62.100 -0.005 0.000 1.009 234 T CB 0.746 69.618 68.868 0.007 0.000 1.241 234 T HN 0.226 nan 8.240 nan 0.000 0.542 235 T N -0.810 113.743 114.554 -0.002 0.000 2.680 235 T HA 0.135 4.485 4.350 0.000 0.000 0.314 235 T C 0.148 174.857 174.700 0.015 0.000 1.045 235 T CA -0.417 61.683 62.100 0.000 0.000 1.025 235 T CB -0.363 68.496 68.868 -0.016 0.000 1.000 235 T HN 0.571 nan 8.240 nan 0.000 0.535 236 D N 0.825 121.240 120.400 0.026 0.000 2.948 236 D HA 0.261 4.901 4.640 0.000 0.000 0.241 236 D C -0.524 175.803 176.300 0.044 0.000 1.198 236 D CA 0.176 54.205 54.000 0.048 0.000 0.926 236 D CB -0.591 40.260 40.800 0.085 0.000 1.151 236 D HN 0.278 nan 8.370 nan 0.000 0.441 237 V N 0.339 120.268 119.914 0.024 0.000 2.577 237 V HA 0.285 4.405 4.120 0.000 0.000 0.303 237 V C 0.151 176.244 176.094 -0.002 0.000 1.042 237 V CA -0.618 61.698 62.300 0.027 0.000 0.872 237 V CB 2.342 34.223 31.823 0.096 0.000 0.998 237 V HN 0.017 nan 8.190 nan 0.000 0.423 238 S N 2.422 117.972 115.700 -0.250 0.000 2.759 238 S HA 0.855 5.325 4.470 0.000 0.000 0.310 238 S C -0.870 173.634 174.600 -0.159 0.000 1.123 238 S CA -0.680 57.344 58.200 -0.292 0.000 0.959 238 S CB 2.346 65.189 63.200 -0.596 0.000 1.172 238 S HN 0.644 nan 8.310 nan 0.000 0.539 239 V N 1.453 121.361 119.914 -0.011 0.000 2.932 239 V HA 0.704 4.824 4.120 0.000 0.000 0.307 239 V C -1.445 174.682 176.094 0.054 0.000 1.147 239 V CA -0.702 61.541 62.300 -0.095 0.000 0.951 239 V CB 2.002 33.368 31.823 -0.762 0.000 1.031 239 V HN 0.814 nan 8.190 nan 0.000 0.426 240 V N 2.223 122.131 119.914 -0.010 0.000 2.435 240 V HA 0.730 4.850 4.120 0.000 0.000 0.290 240 V C -0.606 175.411 176.094 -0.128 0.000 1.030 240 V CA -0.342 61.943 62.300 -0.025 0.000 0.881 240 V CB 1.701 33.496 31.823 -0.047 0.000 0.983 240 V HN 0.891 nan 8.190 nan 0.000 0.445 241 D N 4.468 124.819 120.400 -0.081 0.000 2.460 241 D HA 0.353 4.994 4.640 0.000 0.000 0.232 241 D C -1.078 175.187 176.300 -0.058 0.000 1.079 241 D CA -0.290 53.655 54.000 -0.092 0.000 0.864 241 D CB 1.623 42.389 40.800 -0.055 0.000 1.048 241 D HN 0.669 nan 8.370 nan 0.000 0.523 242 L N 3.866 125.053 121.223 -0.061 0.000 2.276 242 L HA 0.423 4.763 4.340 0.000 0.000 0.286 242 L C -0.575 176.266 176.870 -0.048 0.000 1.024 242 L CA -0.167 54.653 54.840 -0.034 0.000 0.826 242 L CB 1.457 43.512 42.059 -0.007 0.000 1.211 242 L HN 0.142 nan 8.230 nan 0.000 0.422 243 T N 4.866 119.387 114.554 -0.055 0.000 2.733 243 T HA 0.501 4.851 4.350 0.000 0.000 0.294 243 T C -0.580 174.099 174.700 -0.035 0.000 0.956 243 T CA -0.194 61.834 62.100 -0.120 0.000 0.987 243 T CB 1.112 69.902 68.868 -0.129 0.000 0.920 243 T HN 0.428 nan 8.240 nan 0.000 0.470 244 V N 4.048 123.940 119.914 -0.036 0.000 2.823 244 V HA 0.585 4.705 4.120 0.000 0.000 0.312 244 V C -1.127 175.077 176.094 0.183 0.000 1.072 244 V CA -1.042 61.304 62.300 0.077 0.000 0.937 244 V CB 2.043 33.904 31.823 0.063 0.000 1.013 244 V HN 0.765 nan 8.190 nan 0.000 0.430 245 K N 5.477 126.009 120.400 0.220 0.000 2.240 245 K HA 0.565 4.885 4.320 0.000 0.000 0.271 245 K C -1.259 175.425 176.600 0.140 0.000 1.018 245 K CA -0.531 55.896 56.287 0.233 0.000 0.874 245 K CB 1.462 34.059 32.500 0.162 0.000 1.098 245 K HN 0.397 nan 8.250 nan 0.000 0.458 246 L N 2.752 124.052 121.223 0.128 0.000 2.379 246 L HA 0.174 4.514 4.340 0.000 0.000 0.269 246 L C 1.265 178.193 176.870 0.096 0.000 1.084 246 L CA 0.104 55.010 54.840 0.110 0.000 0.802 246 L CB 1.458 43.571 42.059 0.089 0.000 1.175 246 L HN 0.465 nan 8.230 nan 0.000 0.448 247 V N 0.256 120.232 119.914 0.104 0.000 2.446 247 V HA 0.001 4.121 4.120 0.000 0.000 0.244 247 V C 0.790 176.935 176.094 0.085 0.000 1.039 247 V CA 1.156 63.504 62.300 0.080 0.000 1.045 247 V CB -0.387 31.478 31.823 0.071 0.000 0.681 247 V HN 0.645 nan 8.190 nan 0.000 0.459 248 K N 0.337 120.811 120.400 0.124 0.000 2.182 248 K HA 0.665 4.985 4.320 0.000 0.000 0.262 248 K C -0.219 176.455 176.600 0.123 0.000 0.957 248 K CA -0.340 56.023 56.287 0.127 0.000 0.842 248 K CB 1.934 34.530 32.500 0.159 0.000 1.099 248 K HN 0.278 nan 8.250 nan 0.000 0.438 249 A N 1.778 124.648 122.820 0.082 0.000 2.507 249 A HA 0.502 4.822 4.320 0.000 0.000 0.235 249 A C -0.258 177.345 177.584 0.031 0.000 1.070 249 A CA 0.270 52.335 52.037 0.046 0.000 0.768 249 A CB 0.151 19.176 19.000 0.041 0.000 1.011 249 A HN 0.794 nan 8.150 nan 0.000 0.502 250 A N 0.691 123.477 122.820 -0.056 0.000 2.612 250 A HA 0.767 5.087 4.320 0.000 0.000 0.293 250 A C -0.117 177.400 177.584 -0.111 0.000 1.075 250 A CA 0.069 52.018 52.037 -0.146 0.000 0.680 250 A CB 0.613 19.253 19.000 -0.600 0.000 1.279 250 A HN 1.907 nan 8.150 nan 0.000 0.411 251 T N -1.962 112.547 114.554 -0.075 0.000 2.943 251 T HA 0.464 4.814 4.350 0.000 0.000 0.284 251 T C 0.687 175.387 174.700 -0.000 0.000 1.015 251 T CA -0.188 61.912 62.100 -0.000 0.000 1.042 251 T CB 0.791 69.681 68.868 0.037 0.000 1.055 251 T HN 0.782 nan 8.240 nan 0.000 0.500 252 Y N 0.893 121.168 120.300 -0.041 0.000 2.333 252 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 252 Y C 1.948 177.868 175.900 0.034 0.000 1.144 252 Y CA 1.652 59.746 58.100 -0.011 0.000 1.228 252 Y CB -0.310 38.160 38.460 0.016 0.000 0.985 252 Y HN 0.729 nan 8.280 nan 0.000 0.542 253 D N -0.284 120.158 120.400 0.069 0.000 2.183 253 D HA -0.138 4.502 4.640 0.000 0.000 0.203 253 D C 1.732 178.029 176.300 -0.005 0.000 0.969 253 D CA 1.287 55.310 54.000 0.038 0.000 0.842 253 D CB -0.027 40.818 40.800 0.075 0.000 0.957 253 D HN 0.570 nan 8.370 nan 0.000 0.484 254 E N 0.448 120.649 120.200 0.003 0.000 2.152 254 E HA -0.061 4.289 4.350 0.000 0.000 0.192 254 E C 2.310 178.983 176.600 0.122 0.000 0.983 254 E CA 0.328 56.775 56.400 0.078 0.000 0.818 254 E CB 0.161 29.944 29.700 0.138 0.000 0.758 254 E HN 0.295 nan 8.360 nan 0.000 0.467 255 I N 1.252 121.763 120.570 -0.097 0.000 2.163 255 I HA -0.272 3.898 4.170 0.000 0.000 0.240 255 I C 2.266 178.275 176.117 -0.179 0.000 1.081 255 I CA 1.204 62.421 61.300 -0.139 0.000 1.353 255 I CB -0.186 37.595 38.000 -0.365 0.000 1.054 255 I HN -0.003 nan 8.210 nan 0.000 0.407 256 K N 0.989 121.242 120.400 -0.244 0.000 2.032 256 K HA -0.192 4.128 4.320 0.000 0.000 0.209 256 K C 2.259 178.800 176.600 -0.099 0.000 1.048 256 K CA 1.694 57.930 56.287 -0.085 0.000 0.927 256 K CB -0.348 32.176 32.500 0.039 0.000 0.712 256 K HN 0.325 nan 8.250 nan 0.000 0.441 257 A N 1.438 124.210 122.820 -0.080 0.000 1.902 257 A HA -0.152 4.168 4.320 0.000 0.000 0.217 257 A C 2.372 179.873 177.584 -0.139 0.000 1.181 257 A CA 1.934 53.908 52.037 -0.106 0.000 0.623 257 A CB -0.747 18.230 19.000 -0.038 0.000 0.818 257 A HN 0.359 nan 8.150 nan 0.000 0.443 258 A N -0.610 122.163 122.820 -0.079 0.000 1.902 258 A HA 0.002 4.322 4.320 0.000 0.000 0.217 258 A C 2.218 179.695 177.584 -0.177 0.000 1.181 258 A CA 1.866 53.842 52.037 -0.101 0.000 0.623 258 A CB -0.859 18.131 19.000 -0.016 0.000 0.818 258 A HN 0.425 nan 8.150 nan 0.000 0.443 259 V N 0.107 119.863 119.914 -0.263 0.000 2.379 259 V HA -0.213 3.907 4.120 0.000 0.000 0.245 259 V C 2.476 178.401 176.094 -0.281 0.000 1.044 259 V CA 2.195 64.307 62.300 -0.314 0.000 1.036 259 V CB -0.674 30.750 31.823 -0.664 0.000 0.664 259 V HN 0.680 nan 8.190 nan 0.000 0.453 260 K N 0.657 120.759 120.400 -0.497 0.000 2.063 260 K HA -0.254 4.066 4.320 0.000 0.000 0.208 260 K C 2.281 178.669 176.600 -0.353 0.000 1.048 260 K CA 1.850 57.685 56.287 -0.753 0.000 0.928 260 K CB -0.158 31.723 32.500 -1.032 0.000 0.713 260 K HN 0.392 nan 8.250 nan 0.000 0.442 261 K N 0.332 120.584 120.400 -0.246 0.000 2.002 261 K HA -0.121 4.199 4.320 0.000 0.000 0.209 261 K C 1.842 178.375 176.600 -0.111 0.000 1.048 261 K CA 1.599 57.795 56.287 -0.152 0.000 0.930 261 K CB -0.019 32.408 32.500 -0.123 0.000 0.714 261 K HN 0.021 nan 8.250 nan 0.000 0.438 262 V N 1.566 121.416 119.914 -0.108 0.000 2.490 262 V HA -0.220 3.900 4.120 0.000 0.000 0.250 262 V C 2.238 178.312 176.094 -0.032 0.000 1.061 262 V CA 2.091 64.353 62.300 -0.064 0.000 1.064 262 V CB -0.428 31.357 31.823 -0.063 0.000 0.670 262 V HN 0.548 nan 8.190 nan 0.000 0.461 263 S N -0.548 115.126 115.700 -0.043 0.000 2.561 263 S HA -0.045 4.425 4.470 0.000 0.000 0.225 263 S C 1.481 176.092 174.600 0.018 0.000 0.977 263 S CA 0.886 59.096 58.200 0.016 0.000 0.926 263 S CB -0.221 63.008 63.200 0.048 0.000 0.769 263 S HN 0.753 nan 8.310 nan 0.000 0.533 264 E N 0.728 120.914 120.200 -0.024 0.000 2.460 264 E HA 0.242 4.592 4.350 0.000 0.000 0.200 264 E C 1.337 177.936 176.600 -0.002 0.000 1.011 264 E CA 0.188 56.581 56.400 -0.012 0.000 0.912 264 E CB 0.331 30.004 29.700 -0.044 0.000 0.953 264 E HN 0.622 nan 8.360 nan 0.000 0.494 265 G N 1.157 109.953 108.800 -0.006 0.000 2.882 265 G HA2 -0.013 3.947 3.960 0.000 0.000 0.164 265 G HA3 -0.013 3.947 3.960 0.000 0.000 0.164 265 G C 0.722 175.628 174.900 0.010 0.000 1.429 265 G CA -0.294 44.804 45.100 -0.003 0.000 1.059 265 G HN -0.057 nan 8.290 nan 0.000 0.581 266 K N -0.732 119.672 120.400 0.005 0.000 2.152 266 K HA 0.039 4.359 4.320 0.000 0.000 0.206 266 K C 1.945 178.556 176.600 0.018 0.000 1.048 266 K CA 0.911 57.204 56.287 0.010 0.000 0.933 266 K CB -0.290 32.213 32.500 0.005 0.000 0.721 266 K HN 0.295 nan 8.250 nan 0.000 0.447 267 L N 1.146 122.382 121.223 0.022 0.000 2.645 267 L HA 0.053 4.393 4.340 0.000 0.000 0.234 267 L C 1.895 178.809 176.870 0.074 0.000 1.165 267 L CA -0.093 54.770 54.840 0.038 0.000 0.944 267 L CB -0.160 41.917 42.059 0.031 0.000 1.149 267 L HN 0.197 nan 8.230 nan 0.000 0.446 268 K N 1.011 121.454 120.400 0.072 0.000 2.097 268 K HA -0.256 4.064 4.320 0.000 0.000 0.214 268 K C 0.932 177.644 176.600 0.187 0.000 1.052 268 K CA 2.178 58.533 56.287 0.113 0.000 0.932 268 K CB 0.092 32.639 32.500 0.078 0.000 0.716 268 K HN 0.371 nan 8.250 nan 0.000 0.455 269 D N -0.210 120.243 120.400 0.089 0.000 2.340 269 D HA -0.020 4.620 4.640 0.000 0.000 0.220 269 D C 1.529 177.831 176.300 0.004 0.000 1.039 269 D CA 0.375 54.355 54.000 -0.032 0.000 0.866 269 D CB 0.646 41.402 40.800 -0.073 0.000 0.913 269 D HN 0.114 nan 8.370 nan 0.000 0.523 270 V N 0.002 120.004 119.914 0.147 0.000 2.788 270 V HA 0.039 4.159 4.120 0.000 0.000 0.241 270 V C 0.865 177.108 176.094 0.249 0.000 1.083 270 V CA 0.427 62.818 62.300 0.151 0.000 1.103 270 V CB 1.000 32.871 31.823 0.079 0.000 0.800 270 V HN -0.119 nan 8.190 nan 0.000 0.476 271 V N 1.473 121.531 119.914 0.240 0.000 2.347 271 V HA 0.760 4.880 4.120 0.000 0.000 0.280 271 V C 0.481 176.640 176.094 0.109 0.000 1.021 271 V CA -0.229 62.171 62.300 0.166 0.000 0.847 271 V CB 0.749 32.630 31.823 0.097 0.000 0.990 271 V HN 0.333 nan 8.190 nan 0.000 0.444 272 G N 3.087 111.837 108.800 -0.083 0.000 2.461 272 G HA2 0.611 4.571 3.960 0.000 0.000 0.329 272 G HA3 0.611 4.571 3.960 0.000 0.000 0.329 272 G C -1.752 173.181 174.900 0.055 0.000 1.170 272 G CA -0.464 44.430 45.100 -0.342 0.000 0.935 272 G HN 0.626 nan 8.290 nan 0.000 0.492 273 Y N -0.360 119.921 120.300 -0.032 0.000 2.479 273 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 273 Y C -0.524 175.452 175.900 0.126 0.000 1.055 273 Y CA -0.688 57.477 58.100 0.109 0.000 1.023 273 Y CB 2.422 40.933 38.460 0.086 0.000 1.287 273 Y HN 0.809 nan 8.280 nan 0.000 0.447 274 T N 3.801 118.139 114.554 -0.361 0.000 2.868 274 T HA 0.404 4.754 4.350 0.000 0.000 0.306 274 T C -0.719 173.796 174.700 -0.307 0.000 1.224 274 T CA -0.451 61.551 62.100 -0.162 0.000 1.012 274 T CB 1.625 70.530 68.868 0.062 0.000 1.221 274 T HN 0.830 nan 8.240 nan 0.000 0.499 275 E N 0.936 121.090 120.200 -0.075 0.000 2.676 275 E HA 0.179 4.529 4.350 0.000 0.000 0.222 275 E C -0.697 175.921 176.600 0.029 0.000 0.968 275 E CA -0.410 55.982 56.400 -0.014 0.000 1.090 275 E CB 0.634 30.386 29.700 0.086 0.000 1.066 275 E HN 0.533 nan 8.360 nan 0.000 0.496 276 D N 1.173 121.590 120.400 0.028 0.000 2.423 276 D HA 0.326 4.966 4.640 0.000 0.000 0.255 276 D C 0.019 176.335 176.300 0.026 0.000 1.174 276 D CA -0.315 53.699 54.000 0.023 0.000 1.008 276 D CB 0.965 41.769 40.800 0.006 0.000 1.101 276 D HN 0.025 nan 8.370 nan 0.000 0.516 277 A N 0.408 123.232 122.820 0.008 0.000 2.309 277 A HA 0.512 4.832 4.320 0.000 0.000 0.290 277 A C 0.102 177.670 177.584 -0.026 0.000 1.206 277 A CA -0.446 51.597 52.037 0.010 0.000 0.850 277 A CB 0.086 19.084 19.000 -0.002 0.000 1.118 277 A HN 0.360 nan 8.150 nan 0.000 0.523 278 V N 1.141 121.046 119.914 -0.016 0.000 3.126 278 V HA 0.912 5.032 4.120 0.000 0.000 0.314 278 V C -0.180 175.795 176.094 -0.199 0.000 1.138 278 V CA -0.540 61.672 62.300 -0.148 0.000 1.034 278 V CB 1.474 33.176 31.823 -0.201 0.000 1.075 278 V HN 1.355 nan 8.190 nan 0.000 0.442 279 V N -0.112 119.593 119.914 -0.348 0.000 2.680 279 V HA 0.619 4.739 4.120 0.000 0.000 0.309 279 V C 1.388 177.140 176.094 -0.569 0.000 1.052 279 V CA 0.276 62.378 62.300 -0.331 0.000 0.908 279 V CB 0.827 32.520 31.823 -0.217 0.000 1.001 279 V HN 1.492 nan 8.190 nan 0.000 0.431 280 S N 2.325 117.680 115.700 -0.574 0.000 2.372 280 S HA -0.241 4.229 4.470 0.000 0.000 0.227 280 S C 1.754 176.176 174.600 -0.296 0.000 1.044 280 S CA 2.070 59.944 58.200 -0.544 0.000 1.050 280 S CB -1.034 62.109 63.200 -0.094 0.000 0.901 280 S HN 0.988 nan 8.310 nan 0.000 0.447 281 S N 1.987 117.543 115.700 -0.239 0.000 2.465 281 S HA -0.089 4.381 4.470 0.000 0.000 0.241 281 S C 1.219 175.644 174.600 -0.292 0.000 1.000 281 S CA 1.153 59.235 58.200 -0.196 0.000 0.964 281 S CB -0.611 62.498 63.200 -0.153 0.000 0.763 281 S HN 0.543 nan 8.310 nan 0.000 0.512 282 D N 0.539 120.637 120.400 -0.503 0.000 2.310 282 D HA -0.030 4.610 4.640 0.000 0.000 0.212 282 D C 0.558 176.390 176.300 -0.780 0.000 0.965 282 D CA 0.811 54.401 54.000 -0.683 0.000 0.879 282 D CB -0.134 40.101 40.800 -0.942 0.000 0.921 282 D HN 0.454 nan 8.370 nan 0.000 0.510 283 F N 0.149 119.983 119.950 -0.194 0.000 2.639 283 F HA 0.251 4.778 4.527 0.000 0.000 0.302 283 F C 0.837 176.592 175.800 -0.075 0.000 1.097 283 F CA -0.502 57.435 58.000 -0.104 0.000 1.294 283 F CB -0.215 38.741 39.000 -0.072 0.000 1.027 283 F HN -0.244 nan 8.300 nan 0.000 0.550 284 L N 0.748 121.958 121.223 -0.022 0.000 2.559 284 L HA 0.207 4.547 4.340 0.000 0.000 0.274 284 L C 1.510 178.273 176.870 -0.178 0.000 1.205 284 L CA 0.866 55.661 54.840 -0.074 0.000 0.907 284 L CB -0.057 41.939 42.059 -0.105 0.000 1.153 284 L HN 0.566 nan 8.230 nan 0.000 0.490 285 G N 1.713 110.294 108.800 -0.364 0.000 2.205 285 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 285 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 285 G C 0.315 175.102 174.900 -0.188 0.000 0.980 285 G CA 0.146 44.805 45.100 -0.735 0.000 0.632 285 G HN 0.697 nan 8.290 nan 0.000 0.533 286 D N 1.104 121.534 120.400 0.049 0.000 2.455 286 D HA 0.302 4.942 4.640 0.000 0.000 0.241 286 D C 1.830 178.279 176.300 0.248 0.000 1.138 286 D CA 1.091 55.215 54.000 0.206 0.000 0.877 286 D CB 0.824 41.838 40.800 0.357 0.000 1.187 286 D HN 0.384 nan 8.370 nan 0.000 0.451 287 T N 0.221 114.884 114.554 0.182 0.000 3.086 287 T HA 0.080 4.430 4.350 0.000 0.000 0.250 287 T C 0.645 175.382 174.700 0.061 0.000 1.074 287 T CA -0.123 62.056 62.100 0.132 0.000 0.988 287 T CB -0.168 68.734 68.868 0.057 0.000 0.988 287 T HN 0.339 nan 8.240 nan 0.000 0.530 288 H N 0.860 120.018 119.070 0.147 0.000 2.679 288 H HA 0.426 4.982 4.556 0.000 0.000 0.369 288 H C 1.410 176.819 175.328 0.136 0.000 1.178 288 H CA 0.216 56.337 56.048 0.123 0.000 1.419 288 H CB 0.926 30.758 29.762 0.117 0.000 1.458 288 H HN 0.031 nan 8.280 nan 0.000 0.605 289 S N -0.246 115.596 115.700 0.237 0.000 2.414 289 S HA -0.018 4.452 4.470 0.000 0.000 0.227 289 S C 0.689 175.394 174.600 0.176 0.000 1.022 289 S CA 1.103 59.412 58.200 0.183 0.000 0.958 289 S CB 0.299 63.570 63.200 0.118 0.000 0.797 289 S HN 0.695 nan 8.310 nan 0.000 0.493 290 T N 0.509 115.168 114.554 0.175 0.000 2.982 290 T HA 0.578 4.928 4.350 0.000 0.000 0.321 290 T C -2.103 172.646 174.700 0.082 0.000 1.229 290 T CA -0.608 61.567 62.100 0.125 0.000 1.044 290 T CB 0.775 69.690 68.868 0.078 0.000 1.184 290 T HN -0.088 nan 8.240 nan 0.000 0.477 291 I N 4.844 125.417 120.570 0.006 0.000 2.437 291 I HA 0.408 4.578 4.170 0.000 0.000 0.279 291 I C -0.340 175.782 176.117 0.008 0.000 1.028 291 I CA -0.547 60.702 61.300 -0.086 0.000 1.142 291 I CB 0.926 38.669 38.000 -0.429 0.000 1.266 291 I HN 0.596 nan 8.210 nan 0.000 0.461 292 F N 5.732 125.653 119.950 -0.049 0.000 2.578 292 F HA 0.130 4.657 4.527 0.000 0.000 0.376 292 F C 0.676 176.416 175.800 -0.100 0.000 1.085 292 F CA 0.336 58.306 58.000 -0.051 0.000 1.260 292 F CB 0.401 39.417 39.000 0.026 0.000 1.095 292 F HN 0.439 nan 8.300 nan 0.000 0.573 293 D N 5.655 125.656 120.400 -0.666 0.000 2.472 293 D HA 0.317 4.957 4.640 0.000 0.000 0.234 293 D C 0.655 176.633 176.300 -0.537 0.000 1.088 293 D CA 0.107 53.890 54.000 -0.362 0.000 0.882 293 D CB 1.427 42.191 40.800 -0.060 0.000 1.037 293 D HN 0.709 nan 8.370 nan 0.000 0.520 294 A N 3.657 126.281 122.820 -0.325 0.000 1.883 294 A HA -0.101 4.219 4.320 0.000 0.000 0.217 294 A C 2.095 179.759 177.584 0.133 0.000 1.186 294 A CA 1.882 53.930 52.037 0.018 0.000 0.624 294 A CB -0.497 18.574 19.000 0.119 0.000 0.822 294 A HN 0.594 nan 8.150 nan 0.000 0.444 295 A N -0.439 122.408 122.820 0.045 0.000 1.972 295 A HA 0.190 4.510 4.320 0.000 0.000 0.219 295 A C 2.421 179.998 177.584 -0.012 0.000 1.169 295 A CA 1.989 54.048 52.037 0.036 0.000 0.635 295 A CB -0.813 18.209 19.000 0.035 0.000 0.810 295 A HN 1.052 nan 8.150 nan 0.000 0.446 296 A N -0.234 122.569 122.820 -0.027 0.000 1.968 296 A HA 0.380 4.700 4.320 0.000 0.000 0.217 296 A C 1.638 179.155 177.584 -0.111 0.000 1.169 296 A CA 1.030 53.035 52.037 -0.052 0.000 0.638 296 A CB -1.099 17.878 19.000 -0.037 0.000 0.812 296 A HN 0.735 nan 8.150 nan 0.000 0.446 297 G N -1.067 107.663 108.800 -0.116 0.000 2.634 297 G HA2 0.448 4.408 3.960 0.000 0.000 0.255 297 G HA3 0.448 4.408 3.960 0.000 0.000 0.255 297 G C -0.477 174.275 174.900 -0.246 0.000 1.205 297 G CA 0.012 45.050 45.100 -0.102 0.000 0.884 297 G HN 0.634 nan 8.290 nan 0.000 0.549 298 I N -1.038 119.381 120.570 -0.252 0.000 2.775 298 I HA 0.379 4.549 4.170 0.000 0.000 0.295 298 I C -1.079 174.889 176.117 -0.249 0.000 1.287 298 I CA -0.789 60.304 61.300 -0.344 0.000 1.029 298 I CB 2.272 40.139 38.000 -0.221 0.000 1.282 298 I HN 0.575 nan 8.210 nan 0.000 0.426 299 Q N 5.306 124.954 119.800 -0.253 0.000 2.316 299 Q HA 0.334 4.674 4.340 0.000 0.000 0.264 299 Q C -0.781 175.178 176.000 -0.069 0.000 0.987 299 Q CA -0.626 55.115 55.803 -0.104 0.000 0.852 299 Q CB 2.126 30.867 28.738 0.004 0.000 1.287 299 Q HN 0.788 nan 8.270 nan 0.000 0.448 300 L N 2.937 124.144 121.223 -0.026 0.000 2.221 300 L HA 0.308 4.648 4.340 0.000 0.000 0.202 300 L C -0.103 176.814 176.870 0.079 0.000 1.074 300 L CA 1.319 56.184 54.840 0.042 0.000 0.795 300 L CB 0.345 42.480 42.059 0.127 0.000 0.960 300 L HN 0.745 nan 8.230 nan 0.000 0.458 301 S N -3.237 112.533 115.700 0.116 0.000 2.638 301 S HA 0.544 5.014 4.470 0.000 0.000 0.274 301 S C -2.266 172.386 174.600 0.086 0.000 1.157 301 S CA -0.946 57.313 58.200 0.098 0.000 0.826 301 S CB 0.931 64.198 63.200 0.112 0.000 1.139 301 S HN -0.159 nan 8.310 nan 0.000 0.474 302 P HA -0.064 nan 4.420 nan 0.000 0.218 302 P C 0.341 177.663 177.300 0.037 0.000 1.146 302 P CA 1.402 64.524 63.100 0.037 0.000 0.820 302 P CB -0.003 31.716 31.700 0.031 0.000 0.778 303 K N -2.853 117.595 120.400 0.081 0.000 2.506 303 K HA 0.223 4.543 4.320 0.000 0.000 0.204 303 K C -0.481 176.247 176.600 0.215 0.000 1.045 303 K CA -0.294 56.053 56.287 0.099 0.000 1.074 303 K CB 0.558 33.104 32.500 0.077 0.000 0.842 303 K HN 0.016 nan 8.250 nan 0.000 0.514 304 F N 1.437 121.385 119.950 -0.003 0.000 2.828 304 F HA 0.367 4.894 4.527 0.000 0.000 0.355 304 F C -1.415 174.390 175.800 0.010 0.000 1.200 304 F CA -1.351 56.652 58.000 0.005 0.000 1.062 304 F CB 1.218 40.220 39.000 0.003 0.000 1.351 304 F HN -0.282 nan 8.300 nan 0.000 0.504 305 V N 5.939 125.745 119.914 -0.180 0.000 3.007 305 V HA 0.579 4.699 4.120 0.000 0.000 0.311 305 V C -1.550 174.408 176.094 -0.226 0.000 1.120 305 V CA -0.763 61.432 62.300 -0.174 0.000 0.980 305 V CB 2.338 34.164 31.823 0.005 0.000 1.033 305 V HN 0.685 nan 8.190 nan 0.000 0.429 306 K N 5.537 125.834 120.400 -0.172 0.000 2.339 306 K HA 0.645 4.965 4.320 0.000 0.000 0.264 306 K C -1.640 174.937 176.600 -0.038 0.000 0.986 306 K CA -0.588 55.613 56.287 -0.145 0.000 0.866 306 K CB 1.158 33.548 32.500 -0.183 0.000 1.103 306 K HN 0.706 nan 8.250 nan 0.000 0.441 307 L N 4.022 125.236 121.223 -0.014 0.000 2.334 307 L HA 0.562 4.902 4.340 0.000 0.000 0.276 307 L C -0.627 176.162 176.870 -0.136 0.000 1.014 307 L CA -1.343 53.501 54.840 0.007 0.000 0.815 307 L CB 1.939 44.109 42.059 0.185 0.000 1.268 307 L HN 0.309 nan 8.230 nan 0.000 0.428 308 V N 1.652 121.377 119.914 -0.316 0.000 2.555 308 V HA 0.860 4.980 4.120 0.000 0.000 0.302 308 V C -0.227 175.556 176.094 -0.519 0.000 1.038 308 V CA -0.450 61.605 62.300 -0.408 0.000 0.887 308 V CB 1.745 33.312 31.823 -0.427 0.000 0.991 308 V HN 0.892 nan 8.190 nan 0.000 0.434 309 A N 3.783 126.325 122.820 -0.464 0.000 2.488 309 A HA 0.794 5.114 4.320 0.000 0.000 0.298 309 A C -1.661 175.715 177.584 -0.347 0.000 1.044 309 A CA -0.610 51.225 52.037 -0.336 0.000 0.693 309 A CB 0.962 19.916 19.000 -0.077 0.000 1.272 309 A HN 0.747 nan 8.150 nan 0.000 0.402 310 W N 0.734 121.957 121.300 -0.127 0.000 2.436 310 W HA 0.667 5.327 4.660 0.000 0.000 0.347 310 W C -0.341 176.208 176.519 0.051 0.000 1.136 310 W CA 0.205 57.477 57.345 -0.120 0.000 1.286 310 W CB 1.062 30.204 29.460 -0.529 0.000 1.253 310 W HN 0.718 nan 8.180 nan 0.000 0.617 311 Y N -0.626 119.784 120.300 0.184 0.000 2.436 311 Y HA 0.260 4.810 4.550 0.000 0.000 0.327 311 Y C -0.903 175.121 175.900 0.206 0.000 1.138 311 Y CA -2.062 56.128 58.100 0.150 0.000 1.042 311 Y CB 0.303 38.831 38.460 0.114 0.000 1.302 311 Y HN 0.420 nan 8.280 nan 0.000 0.439 312 D N 2.513 123.068 120.400 0.259 0.000 2.414 312 D HA 0.005 4.645 4.640 0.000 0.000 0.242 312 D C 0.197 176.627 176.300 0.217 0.000 1.129 312 D CA 0.268 54.392 54.000 0.206 0.000 0.885 312 D CB 1.004 41.973 40.800 0.282 0.000 1.198 312 D HN 0.812 nan 8.370 nan 0.000 0.437 313 N N 2.521 121.302 118.700 0.134 0.000 2.364 313 N HA -0.137 4.603 4.740 0.000 0.000 0.183 313 N C 0.604 176.252 175.510 0.229 0.000 1.022 313 N CA 1.094 54.235 53.050 0.152 0.000 0.883 313 N CB 0.193 38.740 38.487 0.100 0.000 0.965 313 N HN 0.587 nan 8.380 nan 0.000 0.438 314 E N -2.377 118.000 120.200 0.295 0.000 2.550 314 E HA 0.158 4.508 4.350 0.000 0.000 0.206 314 E C 0.883 177.597 176.600 0.191 0.000 0.845 314 E CA -0.208 56.346 56.400 0.257 0.000 1.461 314 E CB -0.031 29.791 29.700 0.204 0.000 1.452 314 E HN 0.105 nan 8.360 nan 0.000 0.780 315 Y N 1.036 121.435 120.300 0.163 0.000 2.145 315 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 315 Y C 2.454 178.424 175.900 0.117 0.000 1.145 315 Y CA 1.798 59.967 58.100 0.114 0.000 1.148 315 Y CB -0.760 37.761 38.460 0.101 0.000 0.981 315 Y HN 0.160 nan 8.280 nan 0.000 0.507 316 G N -1.624 107.356 108.800 0.301 0.000 2.418 316 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 316 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 316 G C 1.595 176.595 174.900 0.168 0.000 1.158 316 G CA 0.942 46.173 45.100 0.219 0.000 0.771 316 G HN 0.446 nan 8.290 nan 0.000 0.545 317 Y N 2.079 122.439 120.300 0.100 0.000 2.145 317 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 317 Y C 3.094 179.000 175.900 0.010 0.000 1.145 317 Y CA 1.847 59.981 58.100 0.057 0.000 1.148 317 Y CB -0.264 38.241 38.460 0.076 0.000 0.981 317 Y HN 0.222 nan 8.280 nan 0.000 0.507 318 S N -0.909 114.770 115.700 -0.035 0.000 2.402 318 S HA -0.162 4.308 4.470 0.000 0.000 0.229 318 S C 1.885 176.379 174.600 -0.176 0.000 1.021 318 S CA 1.570 59.675 58.200 -0.158 0.000 0.974 318 S CB -0.488 62.617 63.200 -0.158 0.000 0.800 318 S HN 0.567 nan 8.310 nan 0.000 0.484 319 T N 2.168 116.654 114.554 -0.115 0.000 2.821 319 T HA -0.001 4.349 4.350 0.000 0.000 0.267 319 T C 1.932 176.564 174.700 -0.114 0.000 1.046 319 T CA 0.803 62.850 62.100 -0.088 0.000 1.139 319 T CB -0.082 68.766 68.868 -0.033 0.000 0.871 319 T HN 0.187 nan 8.240 nan 0.000 0.454 320 R N 0.943 121.354 120.500 -0.147 0.000 2.092 320 R HA 0.074 4.414 4.340 0.000 0.000 0.231 320 R C 2.519 178.689 176.300 -0.217 0.000 1.119 320 R CA 0.539 56.541 56.100 -0.163 0.000 0.970 320 R CB -1.462 28.741 30.300 -0.161 0.000 0.864 320 R HN 0.313 nan 8.270 nan 0.000 0.440 321 V N 0.869 120.590 119.914 -0.321 0.000 2.282 321 V HA -0.227 3.893 4.120 0.000 0.000 0.249 321 V C 2.507 178.495 176.094 -0.176 0.000 1.057 321 V CA 1.839 63.968 62.300 -0.285 0.000 1.032 321 V CB -0.490 31.146 31.823 -0.312 0.000 0.645 321 V HN 0.029 nan 8.190 nan 0.000 0.447 322 V N -0.098 119.727 119.914 -0.149 0.000 2.453 322 V HA -0.196 3.924 4.120 0.000 0.000 0.247 322 V C 2.222 178.259 176.094 -0.095 0.000 1.048 322 V CA 1.899 64.133 62.300 -0.109 0.000 1.049 322 V CB -0.719 31.051 31.823 -0.088 0.000 0.672 322 V HN 0.538 nan 8.190 nan 0.000 0.457 323 D N 0.148 120.491 120.400 -0.095 0.000 2.117 323 D HA -0.150 4.490 4.640 0.000 0.000 0.197 323 D C 1.958 178.213 176.300 -0.075 0.000 0.987 323 D CA 1.124 55.080 54.000 -0.074 0.000 0.829 323 D CB -0.223 40.533 40.800 -0.073 0.000 0.961 323 D HN 0.356 nan 8.370 nan 0.000 0.460 324 L N 0.446 121.602 121.223 -0.112 0.000 2.093 324 L HA -0.090 4.250 4.340 0.000 0.000 0.208 324 L C 2.176 178.966 176.870 -0.134 0.000 1.085 324 L CA 1.033 55.794 54.840 -0.132 0.000 0.755 324 L CB -0.263 41.710 42.059 -0.143 0.000 0.904 324 L HN -0.150 nan 8.230 nan 0.000 0.435 325 V N -0.131 119.707 119.914 -0.126 0.000 2.255 325 V HA -0.306 3.814 4.120 0.000 0.000 0.247 325 V C 2.474 178.497 176.094 -0.120 0.000 1.051 325 V CA 2.180 64.401 62.300 -0.131 0.000 1.018 325 V CB -0.564 31.188 31.823 -0.119 0.000 0.641 325 V HN 0.508 nan 8.190 nan 0.000 0.445 326 E N -1.152 118.996 120.200 -0.087 0.000 2.204 326 E HA -0.225 4.125 4.350 0.000 0.000 0.194 326 E C 2.179 178.733 176.600 -0.076 0.000 0.989 326 E CA 1.027 57.383 56.400 -0.074 0.000 0.824 326 E CB -0.208 29.462 29.700 -0.050 0.000 0.756 326 E HN 0.690 nan 8.360 nan 0.000 0.477 327 H N 0.696 119.665 119.070 -0.168 0.000 2.363 327 H HA -0.063 4.493 4.556 0.000 0.000 0.301 327 H C 2.071 177.237 175.328 -0.269 0.000 1.074 327 H CA 1.742 57.678 56.048 -0.188 0.000 1.354 327 H CB 0.375 30.017 29.762 -0.200 0.000 1.397 327 H HN 0.153 nan 8.280 nan 0.000 0.516 328 V N -0.613 119.099 119.914 -0.336 0.000 3.306 328 V HA 0.330 4.450 4.120 0.000 0.000 0.264 328 V C 1.574 177.520 176.094 -0.247 0.000 1.149 328 V CA 0.420 62.376 62.300 -0.573 0.000 1.143 328 V CB -1.051 30.270 31.823 -0.837 0.000 0.767 328 V HN 0.434 nan 8.190 nan 0.000 0.476 329 A N 0.000 122.710 122.820 -0.184 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 329 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486