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 1znq_1_P DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.513 176.600 -0.145 0.000 0.988 3 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 3 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 4 V N 4.697 124.492 119.914 -0.199 0.000 2.673 4 V HA 0.252 4.373 4.120 0.002 0.000 0.303 4 V C -0.454 175.475 176.094 -0.275 0.000 1.046 4 V CA 0.432 62.541 62.300 -0.318 0.000 1.126 4 V CB 0.300 31.798 31.823 -0.542 0.000 0.934 4 V HN 0.670 nan 8.190 nan 0.000 0.487 5 K N 5.589 125.832 120.400 -0.262 0.000 2.227 5 K HA 0.577 4.898 4.320 0.002 0.000 0.280 5 K C -0.899 175.589 176.600 -0.187 0.000 1.041 5 K CA -0.475 55.705 56.287 -0.179 0.000 0.905 5 K CB 1.708 34.140 32.500 -0.113 0.000 1.068 5 K HN 0.560 nan 8.250 nan 0.000 0.470 6 V N 1.494 121.324 119.914 -0.141 0.000 2.715 6 V HA 0.580 4.701 4.120 0.002 0.000 0.310 6 V C 0.328 176.367 176.094 -0.093 0.000 1.054 6 V CA -0.905 61.322 62.300 -0.121 0.000 0.928 6 V CB 2.010 33.772 31.823 -0.102 0.000 1.007 6 V HN 0.936 nan 8.190 nan 0.000 0.437 7 G N 1.697 110.375 108.800 -0.203 0.000 2.452 7 G HA2 0.630 4.591 3.960 0.002 0.000 0.324 7 G HA3 0.630 4.591 3.960 0.002 0.000 0.324 7 G C -1.423 173.313 174.900 -0.273 0.000 1.214 7 G CA -0.500 44.466 45.100 -0.223 0.000 0.947 7 G HN 0.533 nan 8.290 nan 0.000 0.478 8 V N 1.966 121.903 119.914 0.039 0.000 2.409 8 V HA 0.313 4.434 4.120 0.002 0.000 0.291 8 V C -0.391 175.876 176.094 0.289 0.000 1.020 8 V CA -1.069 61.294 62.300 0.105 0.000 0.848 8 V CB 1.552 33.489 31.823 0.191 0.000 0.990 8 V HN 0.718 nan 8.190 nan 0.000 0.430 9 N N 3.554 122.396 118.700 0.236 0.000 2.485 9 N HA 0.604 5.345 4.740 0.002 0.000 0.243 9 N C -0.011 175.706 175.510 0.345 0.000 0.987 9 N CA 0.875 54.158 53.050 0.389 0.000 0.940 9 N CB 1.075 39.819 38.487 0.429 0.000 1.122 9 N HN 1.112 nan 8.380 nan 0.000 0.509 10 G N 2.979 111.989 108.800 0.350 0.000 3.035 10 G HA2 -0.184 3.777 3.960 0.002 0.000 0.674 10 G HA3 -0.184 3.777 3.960 0.002 0.000 0.674 10 G C -0.684 174.437 174.900 0.369 0.000 1.159 10 G CA -0.850 44.449 45.100 0.332 0.000 1.098 10 G HN 0.465 nan 8.290 nan 0.000 0.473 11 F N 3.557 123.601 119.950 0.156 0.000 2.833 11 F HA 0.481 5.009 4.527 0.002 0.000 0.327 11 F C 1.295 177.158 175.800 0.106 0.000 1.184 11 F CA -0.100 57.974 58.000 0.123 0.000 1.328 11 F CB -0.185 38.875 39.000 0.100 0.000 1.440 11 F HN 0.619 nan 8.300 nan 0.000 0.569 12 G N 0.787 109.654 108.800 0.111 0.000 2.630 12 G HA2 0.126 4.087 3.960 0.002 0.000 0.223 12 G HA3 0.126 4.087 3.960 0.002 0.000 0.223 12 G C 1.156 176.032 174.900 -0.040 0.000 1.434 12 G CA -0.381 44.737 45.100 0.031 0.000 1.057 12 G HN 0.110 nan 8.290 nan 0.000 0.570 13 R N -0.822 119.680 120.500 0.003 0.000 2.083 13 R HA -0.061 4.280 4.340 0.002 0.000 0.237 13 R C 2.407 178.728 176.300 0.034 0.000 1.137 13 R CA 0.874 56.985 56.100 0.018 0.000 0.951 13 R CB -0.833 29.503 30.300 0.059 0.000 0.851 13 R HN 0.403 nan 8.270 nan 0.000 0.434 14 I N -0.319 120.291 120.570 0.066 0.000 2.333 14 I HA -0.059 4.112 4.170 0.002 0.000 0.246 14 I C 2.404 178.573 176.117 0.086 0.000 1.106 14 I CA 1.312 62.674 61.300 0.102 0.000 1.411 14 I CB -1.790 36.301 38.000 0.152 0.000 1.082 14 I HN 0.185 nan 8.210 nan 0.000 0.420 15 G N 1.083 109.940 108.800 0.094 0.000 2.440 15 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 15 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 15 G C 1.896 176.844 174.900 0.080 0.000 1.154 15 G CA 0.379 45.568 45.100 0.149 0.000 0.767 15 G HN 0.307 nan 8.290 nan 0.000 0.552 16 R N -0.352 120.038 120.500 -0.184 0.000 2.092 16 R HA 0.143 4.484 4.340 0.002 0.000 0.231 16 R C 2.596 178.884 176.300 -0.021 0.000 1.119 16 R CA 0.672 56.570 56.100 -0.338 0.000 0.970 16 R CB -0.400 29.568 30.300 -0.553 0.000 0.864 16 R HN 0.339 nan 8.270 nan 0.000 0.440 17 L N 0.233 121.430 121.223 -0.043 0.000 2.240 17 L HA -0.081 4.260 4.340 0.002 0.000 0.211 17 L C 2.269 179.086 176.870 -0.088 0.000 1.106 17 L CA 0.475 55.264 54.840 -0.085 0.000 0.793 17 L CB -0.133 41.868 42.059 -0.097 0.000 0.927 17 L HN -0.004 nan 8.230 nan 0.000 0.446 18 V N -0.582 119.330 119.914 -0.004 0.000 2.379 18 V HA -0.239 3.882 4.120 0.002 0.000 0.245 18 V C 2.528 178.653 176.094 0.051 0.000 1.044 18 V CA 2.202 64.498 62.300 -0.007 0.000 1.036 18 V CB -0.482 31.359 31.823 0.029 0.000 0.664 18 V HN 0.447 nan 8.190 nan 0.000 0.453 19 T N -0.287 114.364 114.554 0.162 0.000 2.708 19 T HA -0.253 4.098 4.350 0.002 0.000 0.266 19 T C 2.039 176.979 174.700 0.401 0.000 1.037 19 T CA 1.904 64.175 62.100 0.285 0.000 1.146 19 T CB -0.273 68.830 68.868 0.392 0.000 0.865 19 T HN 0.380 nan 8.240 nan 0.000 0.435 20 R N 0.898 121.628 120.500 0.385 0.000 2.091 20 R HA -0.062 4.279 4.340 0.002 0.000 0.238 20 R C 2.567 178.991 176.300 0.206 0.000 1.136 20 R CA 1.506 57.810 56.100 0.340 0.000 0.959 20 R CB -0.450 29.886 30.300 0.059 0.000 0.856 20 R HN 0.378 nan 8.270 nan 0.000 0.437 21 A N 0.484 123.299 122.820 -0.009 0.000 1.969 21 A HA -0.046 4.275 4.320 0.002 0.000 0.218 21 A C 2.301 179.877 177.584 -0.014 0.000 1.169 21 A CA 1.488 53.469 52.037 -0.093 0.000 0.635 21 A CB -0.598 18.262 19.000 -0.232 0.000 0.810 21 A HN 0.547 nan 8.150 nan 0.000 0.445 22 A N -1.095 121.722 122.820 -0.005 0.000 1.898 22 A HA 0.010 4.331 4.320 0.002 0.000 0.216 22 A C 1.852 179.356 177.584 -0.133 0.000 1.181 22 A CA 1.407 53.380 52.037 -0.106 0.000 0.620 22 A CB -0.714 18.172 19.000 -0.191 0.000 0.819 22 A HN 0.454 nan 8.150 nan 0.000 0.442 23 F N 0.099 120.102 119.950 0.089 0.000 2.502 23 F HA -0.053 4.475 4.527 0.001 0.000 0.298 23 F C 2.138 178.027 175.800 0.149 0.000 1.111 23 F CA 1.217 59.300 58.000 0.137 0.000 1.445 23 F CB -0.297 38.842 39.000 0.231 0.000 1.081 23 F HN 0.381 nan 8.300 nan 0.000 0.558 24 N N -0.133 118.723 118.700 0.261 0.000 2.197 24 N HA -0.144 4.597 4.740 0.002 0.000 0.184 24 N C 1.900 177.467 175.510 0.095 0.000 1.030 24 N CA 1.610 54.770 53.050 0.184 0.000 0.851 24 N CB -0.299 38.281 38.487 0.155 0.000 1.003 24 N HN 0.062 nan 8.380 nan 0.000 0.430 25 S N -1.407 114.318 115.700 0.042 0.000 2.496 25 S HA 0.196 4.667 4.470 0.002 0.000 0.224 25 S C 1.571 176.167 174.600 -0.007 0.000 0.996 25 S CA 0.531 58.736 58.200 0.009 0.000 0.927 25 S CB -0.623 62.565 63.200 -0.020 0.000 0.774 25 S HN 0.572 nan 8.310 nan 0.000 0.524 26 G N 1.930 110.716 108.800 -0.023 0.000 2.203 26 G HA2 -0.332 3.629 3.960 0.002 0.000 0.263 26 G HA3 -0.332 3.629 3.960 0.002 0.000 0.263 26 G C 0.711 175.568 174.900 -0.071 0.000 1.012 26 G CA 0.820 45.888 45.100 -0.054 0.000 0.749 26 G HN 0.580 nan 8.290 nan 0.000 0.512 27 K N -0.961 119.394 120.400 -0.075 0.000 2.155 27 K HA 0.262 4.583 4.320 0.002 0.000 0.203 27 K C 1.368 177.912 176.600 -0.094 0.000 1.052 27 K CA 1.498 57.742 56.287 -0.071 0.000 0.948 27 K CB 0.158 32.621 32.500 -0.063 0.000 0.728 27 K HN 0.912 nan 8.250 nan 0.000 0.448 28 V N -2.023 117.813 119.914 -0.131 0.000 3.160 28 V HA 0.445 4.566 4.120 0.002 0.000 0.310 28 V C -1.786 174.172 176.094 -0.227 0.000 1.181 28 V CA -1.250 60.956 62.300 -0.156 0.000 1.047 28 V CB 2.404 34.146 31.823 -0.134 0.000 1.068 28 V HN -0.144 nan 8.190 nan 0.000 0.441 29 D N 2.705 122.969 120.400 -0.226 0.000 2.471 29 D HA 0.476 5.117 4.640 0.002 0.000 0.245 29 D C -0.330 175.824 176.300 -0.243 0.000 1.116 29 D CA -0.176 53.656 54.000 -0.279 0.000 0.853 29 D CB 1.770 42.461 40.800 -0.183 0.000 1.123 29 D HN 0.498 nan 8.370 nan 0.000 0.540 30 I N 2.869 123.237 120.570 -0.337 0.000 2.517 30 I HA -0.048 4.123 4.170 0.002 0.000 0.285 30 I C 1.689 177.791 176.117 -0.025 0.000 1.106 30 I CA 0.147 61.363 61.300 -0.141 0.000 1.402 30 I CB 0.642 38.610 38.000 -0.053 0.000 1.399 30 I HN 0.228 nan 8.210 nan 0.000 0.535 31 V N 3.225 123.144 119.914 0.008 0.000 3.635 31 V HA 0.654 4.775 4.120 0.002 0.000 0.266 31 V C 0.565 176.700 176.094 0.069 0.000 1.316 31 V CA 0.284 62.607 62.300 0.039 0.000 1.060 31 V CB 0.424 32.266 31.823 0.031 0.000 0.820 31 V HN 0.732 nan 8.190 nan 0.000 0.447 32 A N 0.196 123.096 122.820 0.134 0.000 2.574 32 A HA 0.877 5.198 4.320 0.002 0.000 0.297 32 A C -1.282 176.472 177.584 0.284 0.000 1.062 32 A CA -0.521 51.639 52.037 0.205 0.000 0.686 32 A CB 1.769 21.038 19.000 0.448 0.000 1.285 32 A HN 0.302 nan 8.150 nan 0.000 0.403 33 I N 1.192 121.855 120.570 0.154 0.000 2.686 33 I HA 0.429 4.600 4.170 0.002 0.000 0.295 33 I C -0.695 175.512 176.117 0.150 0.000 1.114 33 I CA -0.697 60.681 61.300 0.130 0.000 1.038 33 I CB 2.664 40.532 38.000 -0.219 0.000 1.238 33 I HN 0.723 nan 8.210 nan 0.000 0.420 34 N N 3.624 122.479 118.700 0.259 0.000 2.352 34 N HA 0.424 5.165 4.740 0.002 0.000 0.291 34 N C -1.865 173.755 175.510 0.183 0.000 1.040 34 N CA -0.352 52.817 53.050 0.198 0.000 0.864 34 N CB 1.752 40.337 38.487 0.164 0.000 1.440 34 N HN 0.541 nan 8.380 nan 0.000 0.483 35 D N 4.012 124.479 120.400 0.110 0.000 2.419 35 D HA 0.192 4.833 4.640 0.002 0.000 0.219 35 D C -2.254 174.058 176.300 0.021 0.000 1.349 35 D CA -1.171 52.906 54.000 0.129 0.000 0.964 35 D CB 2.231 43.153 40.800 0.204 0.000 1.463 35 D HN 0.378 nan 8.370 nan 0.000 0.573 36 P HA -0.018 nan 4.420 nan 0.000 0.226 36 P C 0.902 177.965 177.300 -0.396 0.000 1.153 36 P CA 0.422 63.319 63.100 -0.339 0.000 0.777 36 P CB 0.032 31.400 31.700 -0.553 0.000 0.794 37 F N -0.134 119.893 119.950 0.128 0.000 2.664 37 F HA 0.351 4.879 4.527 0.002 0.000 0.303 37 F C 1.130 177.037 175.800 0.178 0.000 1.092 37 F CA -0.074 58.010 58.000 0.139 0.000 1.305 37 F CB -0.007 39.070 39.000 0.128 0.000 1.054 37 F HN -0.235 nan 8.300 nan 0.000 0.565 38 I N 1.429 122.160 120.570 0.269 0.000 2.534 38 I HA 0.167 4.338 4.170 0.002 0.000 0.286 38 I C -0.945 175.291 176.117 0.198 0.000 1.094 38 I CA -0.951 60.515 61.300 0.277 0.000 1.055 38 I CB 1.528 39.654 38.000 0.210 0.000 1.225 38 I HN -0.032 nan 8.210 nan 0.000 0.435 39 D N 5.578 126.116 120.400 0.231 0.000 2.387 39 D HA 0.108 4.749 4.640 0.002 0.000 0.251 39 D C 1.179 177.558 176.300 0.130 0.000 1.141 39 D CA -0.685 53.396 54.000 0.134 0.000 0.987 39 D CB 2.064 42.930 40.800 0.110 0.000 1.116 39 D HN 0.362 nan 8.370 nan 0.000 0.491 40 L N 1.482 122.736 121.223 0.052 0.000 2.011 40 L HA -0.322 4.019 4.340 0.002 0.000 0.225 40 L C 1.734 178.663 176.870 0.097 0.000 1.084 40 L CA 2.061 56.917 54.840 0.027 0.000 0.791 40 L CB -1.176 40.876 42.059 -0.011 0.000 0.898 40 L HN 0.437 nan 8.230 nan 0.000 0.440 41 N N -1.545 117.226 118.700 0.118 0.000 2.104 41 N HA -0.258 4.483 4.740 0.002 0.000 0.190 41 N C 1.924 177.608 175.510 0.289 0.000 1.024 41 N CA 1.678 54.822 53.050 0.157 0.000 0.853 41 N CB -0.585 37.966 38.487 0.106 0.000 1.008 41 N HN 0.465 nan 8.380 nan 0.000 0.424 42 Y N 1.645 122.031 120.300 0.142 0.000 2.242 42 Y HA 0.055 4.606 4.550 0.002 0.000 0.291 42 Y C 2.312 178.392 175.900 0.300 0.000 1.137 42 Y CA 0.810 59.037 58.100 0.212 0.000 1.181 42 Y CB -0.439 38.128 38.460 0.179 0.000 0.989 42 Y HN -0.002 nan 8.280 nan 0.000 0.527 43 M N -1.596 118.208 119.600 0.339 0.000 2.159 43 M HA -0.222 4.258 4.480 0.002 0.000 0.263 43 M C 2.055 178.574 176.300 0.365 0.000 1.063 43 M CA 1.397 56.891 55.300 0.324 0.000 1.110 43 M CB -0.497 32.140 32.600 0.061 0.000 1.374 43 M HN 0.011 nan 8.290 nan 0.000 0.411 44 V N -0.613 119.470 119.914 0.283 0.000 2.295 44 V HA -0.294 3.827 4.120 0.002 0.000 0.246 44 V C 2.126 178.418 176.094 0.329 0.000 1.049 44 V CA 2.021 64.475 62.300 0.258 0.000 1.024 44 V CB -0.871 31.073 31.823 0.202 0.000 0.648 44 V HN 0.433 nan 8.190 nan 0.000 0.447 45 Y N 0.308 120.786 120.300 0.296 0.000 2.145 45 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 45 Y C 2.464 178.556 175.900 0.320 0.000 1.145 45 Y CA 1.991 60.304 58.100 0.356 0.000 1.148 45 Y CB -0.260 38.450 38.460 0.416 0.000 0.981 45 Y HN 0.146 nan 8.280 nan 0.000 0.507 46 M N -1.500 118.237 119.600 0.228 0.000 2.296 46 M HA -0.144 4.337 4.480 0.002 0.000 0.265 46 M C 1.818 178.099 176.300 -0.031 0.000 1.064 46 M CA 1.513 56.819 55.300 0.011 0.000 1.109 46 M CB -0.364 32.223 32.600 -0.022 0.000 1.396 46 M HN 0.410 nan 8.290 nan 0.000 0.430 47 F N 0.679 120.596 119.950 -0.055 0.000 2.317 47 F HA -0.087 4.441 4.527 0.002 0.000 0.293 47 F C 2.488 178.184 175.800 -0.174 0.000 1.085 47 F CA 1.262 59.177 58.000 -0.142 0.000 1.390 47 F CB -0.152 38.826 39.000 -0.037 0.000 1.077 47 F HN 0.074 nan 8.300 nan 0.000 0.517 48 Q N -0.639 119.089 119.800 -0.120 0.000 2.046 48 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 48 Q C -0.395 175.319 176.000 -0.476 0.000 0.975 48 Q CA 1.267 56.899 55.803 -0.285 0.000 0.836 48 Q CB -0.173 28.367 28.738 -0.330 0.000 0.896 48 Q HN 0.380 nan 8.270 nan 0.000 0.428 49 Y N 0.616 120.787 120.300 -0.216 0.000 2.330 49 Y HA 0.378 4.929 4.550 0.002 0.000 0.336 49 Y C -0.705 175.062 175.900 -0.222 0.000 1.036 49 Y CA -1.003 56.960 58.100 -0.228 0.000 1.125 49 Y CB 1.473 39.724 38.460 -0.348 0.000 1.194 49 Y HN -0.022 nan 8.280 nan 0.000 0.469 50 D N 1.073 121.476 120.400 0.005 0.000 2.736 50 D HA 0.184 4.825 4.640 0.002 0.000 0.243 50 D C 0.014 176.302 176.300 -0.019 0.000 1.304 50 D CA -0.061 53.923 54.000 -0.026 0.000 0.934 50 D CB 1.869 42.655 40.800 -0.024 0.000 1.382 50 D HN 0.569 nan 8.370 nan 0.000 0.571 51 S N 1.422 117.104 115.700 -0.031 0.000 2.359 51 S HA -0.176 4.295 4.470 0.002 0.000 0.224 51 S C 1.893 176.430 174.600 -0.105 0.000 1.035 51 S CA 1.910 60.082 58.200 -0.047 0.000 1.018 51 S CB -0.022 63.157 63.200 -0.036 0.000 0.876 51 S HN 0.739 nan 8.310 nan 0.000 0.448 52 T N 0.344 114.788 114.554 -0.184 0.000 3.009 52 T HA -0.004 4.347 4.350 0.002 0.000 0.258 52 T C 1.148 175.541 174.700 -0.511 0.000 1.063 52 T CA 0.553 62.438 62.100 -0.359 0.000 1.139 52 T CB -0.196 68.398 68.868 -0.456 0.000 0.890 52 T HN 0.460 nan 8.240 nan 0.000 0.471 53 H N 0.512 119.532 119.070 -0.083 0.000 2.594 53 H HA 0.450 5.007 4.556 0.001 0.000 0.279 53 H C 1.427 176.674 175.328 -0.135 0.000 1.042 53 H CA 0.295 56.257 56.048 -0.143 0.000 1.177 53 H CB 0.190 29.902 29.762 -0.084 0.000 1.524 53 H HN 0.638 nan 8.280 nan 0.000 0.537 54 G N 1.769 110.553 108.800 -0.028 0.000 2.814 54 G HA2 -0.265 3.696 3.960 0.002 0.000 0.677 54 G HA3 -0.265 3.696 3.960 0.002 0.000 0.677 54 G C -0.287 174.591 174.900 -0.037 0.000 1.429 54 G CA -0.384 44.699 45.100 -0.028 0.000 0.868 54 G HN 0.369 nan 8.290 nan 0.000 0.553 55 K N -0.465 119.931 120.400 -0.007 0.000 2.485 55 K HA 0.311 4.632 4.320 0.002 0.000 0.277 55 K C 0.527 177.083 176.600 -0.073 0.000 0.990 55 K CA -0.429 55.834 56.287 -0.040 0.000 0.994 55 K CB 0.137 32.642 32.500 0.009 0.000 0.906 55 K HN 0.675 nan 8.250 nan 0.000 0.488 56 F N 4.637 124.429 119.950 -0.262 0.000 2.543 56 F HA 0.029 4.557 4.527 0.002 0.000 0.375 56 F C -0.211 175.568 175.800 -0.035 0.000 1.075 56 F CA 0.109 57.958 58.000 -0.252 0.000 1.225 56 F CB 0.211 39.000 39.000 -0.352 0.000 1.099 56 F HN 0.537 nan 8.300 nan 0.000 0.561 57 H N 5.591 124.200 119.070 -0.769 0.000 3.008 57 H HA 0.512 5.069 4.556 0.002 0.000 0.268 57 H C 0.677 175.383 175.328 -1.038 0.000 1.323 57 H CA -0.042 55.617 56.048 -0.648 0.000 1.401 57 H CB -0.160 29.393 29.762 -0.347 0.000 1.556 57 H HN 0.926 nan 8.280 nan 0.000 0.502 58 G N 1.458 109.862 108.800 -0.660 0.000 2.368 58 G HA2 0.028 3.989 3.960 0.002 0.000 0.269 58 G HA3 0.028 3.989 3.960 0.002 0.000 0.269 58 G C -0.868 174.013 174.900 -0.031 0.000 1.291 58 G CA -0.530 44.324 45.100 -0.410 0.000 0.903 58 G HN 0.429 nan 8.290 nan 0.000 0.483 59 T N -1.963 112.701 114.554 0.183 0.000 2.829 59 T HA 0.743 5.094 4.350 0.002 0.000 0.280 59 T C -0.788 174.059 174.700 0.244 0.000 0.999 59 T CA -0.741 61.468 62.100 0.183 0.000 0.983 59 T CB 1.922 70.841 68.868 0.086 0.000 0.968 59 T HN 1.303 nan 8.240 nan 0.000 0.446 60 V N 2.688 122.712 119.914 0.183 0.000 2.623 60 V HA 0.709 4.830 4.120 0.002 0.000 0.304 60 V C -0.424 175.710 176.094 0.067 0.000 1.054 60 V CA -0.832 61.531 62.300 0.105 0.000 0.882 60 V CB 1.714 33.650 31.823 0.188 0.000 1.002 60 V HN 0.996 nan 8.190 nan 0.000 0.424 61 K N 2.026 122.436 120.400 0.017 0.000 2.555 61 K HA 0.839 5.160 4.320 0.002 0.000 0.279 61 K C -1.051 175.549 176.600 -0.000 0.000 0.986 61 K CA -0.677 55.625 56.287 0.025 0.000 0.880 61 K CB 2.690 35.205 32.500 0.025 0.000 1.474 61 K HN 0.801 nan 8.250 nan 0.000 0.433 62 A N 1.479 124.309 122.820 0.016 0.000 2.260 62 A HA 0.478 4.799 4.320 0.002 0.000 0.314 62 A C -0.981 176.601 177.584 -0.004 0.000 1.257 62 A CA -0.110 51.928 52.037 0.001 0.000 0.871 62 A CB 0.485 19.497 19.000 0.021 0.000 1.166 62 A HN 0.692 nan 8.150 nan 0.000 0.522 63 E N 2.666 122.854 120.200 -0.019 0.000 2.294 63 E HA 0.287 4.638 4.350 0.002 0.000 0.272 63 E C -0.864 175.721 176.600 -0.026 0.000 0.896 63 E CA -0.649 55.741 56.400 -0.016 0.000 0.802 63 E CB 0.563 30.255 29.700 -0.013 0.000 1.267 63 E HN 0.700 nan 8.360 nan 0.000 0.406 64 N N 2.808 121.495 118.700 -0.021 0.000 2.740 64 N HA -0.214 4.527 4.740 0.002 0.000 0.248 64 N C 0.507 175.992 175.510 -0.041 0.000 1.062 64 N CA 1.449 54.482 53.050 -0.027 0.000 0.704 64 N CB -1.340 37.131 38.487 -0.026 0.000 0.968 64 N HN 0.985 nan 8.380 nan 0.000 0.547 65 G N -1.233 107.542 108.800 -0.041 0.000 2.168 65 G HA2 -0.356 3.605 3.960 0.002 0.000 0.257 65 G HA3 -0.356 3.605 3.960 0.002 0.000 0.257 65 G C -0.020 174.828 174.900 -0.087 0.000 0.997 65 G CA 1.102 46.167 45.100 -0.058 0.000 0.708 65 G HN 0.568 nan 8.290 nan 0.000 0.520 66 K N -0.934 119.418 120.400 -0.080 0.000 2.385 66 K HA 0.648 4.969 4.320 0.002 0.000 0.248 66 K C -0.817 175.724 176.600 -0.099 0.000 0.955 66 K CA -1.228 54.997 56.287 -0.104 0.000 0.816 66 K CB 2.313 34.758 32.500 -0.092 0.000 1.250 66 K HN 0.081 nan 8.250 nan 0.000 0.434 67 L N 2.627 123.770 121.223 -0.133 0.000 2.278 67 L HA 0.222 4.563 4.340 0.002 0.000 0.287 67 L C -1.111 175.670 176.870 -0.148 0.000 1.072 67 L CA -0.212 54.537 54.840 -0.152 0.000 0.819 67 L CB 1.068 42.989 42.059 -0.231 0.000 1.176 67 L HN 0.292 nan 8.230 nan 0.000 0.435 68 V N 7.425 127.266 119.914 -0.122 0.000 2.311 68 V HA 0.409 4.530 4.120 0.002 0.000 0.275 68 V C 0.228 176.225 176.094 -0.163 0.000 1.022 68 V CA -0.395 61.840 62.300 -0.109 0.000 0.830 68 V CB 0.915 32.707 31.823 -0.051 0.000 1.012 68 V HN 0.572 nan 8.190 nan 0.000 0.452 69 I N 4.735 125.128 120.570 -0.295 0.000 2.339 69 I HA 0.431 4.602 4.170 0.002 0.000 0.290 69 I C 0.379 176.331 176.117 -0.276 0.000 0.994 69 I CA -0.595 60.428 61.300 -0.462 0.000 1.191 69 I CB 1.369 38.632 38.000 -1.229 0.000 1.343 69 I HN 0.602 nan 8.210 nan 0.000 0.458 70 N N 5.226 123.908 118.700 -0.031 0.000 2.716 70 N HA -0.214 4.527 4.740 0.002 0.000 0.250 70 N C 0.948 176.495 175.510 0.062 0.000 1.033 70 N CA 1.328 54.418 53.050 0.066 0.000 0.727 70 N CB -0.945 37.633 38.487 0.152 0.000 0.950 70 N HN 1.160 nan 8.380 nan 0.000 0.541 71 G N -1.367 107.450 108.800 0.028 0.000 2.205 71 G HA2 -0.343 3.618 3.960 0.002 0.000 0.261 71 G HA3 -0.343 3.618 3.960 0.002 0.000 0.261 71 G C -0.053 174.873 174.900 0.044 0.000 0.980 71 G CA 0.326 45.447 45.100 0.035 0.000 0.632 71 G HN 0.515 nan 8.290 nan 0.000 0.533 72 N N 2.471 121.212 118.700 0.068 0.000 2.414 72 N HA 0.389 5.130 4.740 0.002 0.000 0.256 72 N C -2.688 172.853 175.510 0.051 0.000 1.029 72 N CA -0.996 52.121 53.050 0.112 0.000 0.948 72 N CB 1.924 40.592 38.487 0.301 0.000 1.102 72 N HN 0.257 nan 8.380 nan 0.000 0.496 73 P HA 0.274 nan 4.420 nan 0.000 0.276 73 P C -0.372 176.921 177.300 -0.011 0.000 1.235 73 P CA -0.046 63.046 63.100 -0.013 0.000 0.772 73 P CB 1.081 32.771 31.700 -0.017 0.000 0.871 74 I N 2.307 122.846 120.570 -0.052 0.000 2.406 74 I HA 0.207 4.378 4.170 0.002 0.000 0.290 74 I C 0.638 176.674 176.117 -0.135 0.000 0.999 74 I CA -0.586 60.675 61.300 -0.065 0.000 1.124 74 I CB 1.873 39.827 38.000 -0.077 0.000 1.289 74 I HN 0.143 nan 8.210 nan 0.000 0.441 75 T N 6.519 120.979 114.554 -0.158 0.000 2.870 75 T HA 0.331 4.682 4.350 0.002 0.000 0.300 75 T C 0.085 174.516 174.700 -0.450 0.000 0.989 75 T CA -0.062 61.850 62.100 -0.314 0.000 1.139 75 T CB 0.304 68.953 68.868 -0.366 0.000 0.920 75 T HN 0.157 nan 8.240 nan 0.000 0.537 76 I N 4.121 124.398 120.570 -0.489 0.000 2.377 76 I HA 0.447 4.618 4.170 0.002 0.000 0.293 76 I C -0.353 175.439 176.117 -0.542 0.000 0.987 76 I CA -0.866 60.181 61.300 -0.422 0.000 1.185 76 I CB 0.856 38.705 38.000 -0.251 0.000 1.341 76 I HN 0.482 nan 8.210 nan 0.000 0.455 77 F N 4.147 124.012 119.950 -0.140 0.000 2.538 77 F HA 0.453 4.981 4.527 0.002 0.000 0.325 77 F C 1.015 176.735 175.800 -0.133 0.000 1.066 77 F CA -0.564 57.333 58.000 -0.171 0.000 0.946 77 F CB 1.481 40.305 39.000 -0.293 0.000 1.199 77 F HN 0.337 nan 8.300 nan 0.000 0.473 78 Q N 0.786 120.643 119.800 0.095 0.000 2.141 78 Q HA 0.158 4.499 4.340 0.002 0.000 0.248 78 Q C -0.610 175.362 176.000 -0.047 0.000 0.834 78 Q CA -0.124 55.679 55.803 -0.000 0.000 1.096 78 Q CB 0.844 29.573 28.738 -0.016 0.000 1.189 78 Q HN 0.552 nan 8.270 nan 0.000 0.471 79 E N 0.776 120.944 120.200 -0.053 0.000 2.331 79 E HA 0.158 4.508 4.350 0.002 0.000 0.272 79 E C 0.829 177.382 176.600 -0.078 0.000 1.036 79 E CA -0.011 56.330 56.400 -0.098 0.000 0.864 79 E CB 1.099 30.693 29.700 -0.177 0.000 1.035 79 E HN 0.177 nan 8.360 nan 0.000 0.408 80 R N 0.848 121.304 120.500 -0.073 0.000 2.189 80 R HA 0.015 4.356 4.340 0.002 0.000 0.203 80 R C 0.197 176.526 176.300 0.047 0.000 1.012 80 R CA 0.224 56.313 56.100 -0.019 0.000 1.015 80 R CB 0.286 30.569 30.300 -0.029 0.000 0.938 80 R HN 0.297 nan 8.270 nan 0.000 0.472 81 D N 0.970 121.348 120.400 -0.037 0.000 2.373 81 D HA 0.149 4.790 4.640 0.002 0.000 0.227 81 D C -1.925 174.251 176.300 -0.206 0.000 1.091 81 D CA -2.744 51.199 54.000 -0.094 0.000 0.840 81 D CB 1.769 42.520 40.800 -0.081 0.000 1.060 81 D HN -0.246 nan 8.370 nan 0.000 0.502 82 P HA -0.210 nan 4.420 nan 0.000 0.216 82 P C 1.268 178.365 177.300 -0.339 0.000 1.157 82 P CA 1.610 64.423 63.100 -0.480 0.000 0.880 82 P CB 0.078 31.172 31.700 -1.012 0.000 0.791 83 S N -1.407 114.119 115.700 -0.290 0.000 2.469 83 S HA -0.107 4.364 4.470 0.002 0.000 0.238 83 S C 1.656 176.152 174.600 -0.173 0.000 0.998 83 S CA 0.933 59.022 58.200 -0.186 0.000 0.957 83 S CB -0.769 62.344 63.200 -0.144 0.000 0.764 83 S HN 0.094 nan 8.310 nan 0.000 0.514 84 K N 1.056 121.331 120.400 -0.209 0.000 2.314 84 K HA 0.317 4.638 4.320 0.002 0.000 0.198 84 K C 0.678 177.063 176.600 -0.359 0.000 1.045 84 K CA -0.021 56.133 56.287 -0.222 0.000 0.988 84 K CB -0.396 31.995 32.500 -0.181 0.000 0.783 84 K HN 0.503 nan 8.250 nan 0.000 0.484 85 I N 3.164 123.430 120.570 -0.507 0.000 2.741 85 I HA -0.086 4.085 4.170 0.002 0.000 0.288 85 I C 0.668 176.190 176.117 -0.991 0.000 1.192 85 I CA 0.272 60.975 61.300 -0.995 0.000 1.426 85 I CB 0.230 37.450 38.000 -1.301 0.000 1.367 85 I HN -0.276 nan 8.210 nan 0.000 0.563 86 K N 6.938 126.642 120.400 -1.160 0.000 2.502 86 K HA 0.048 4.369 4.320 0.002 0.000 0.244 86 K C 0.412 176.796 176.600 -0.360 0.000 1.249 86 K CA 0.066 56.011 56.287 -0.570 0.000 1.193 86 K CB -0.141 32.195 32.500 -0.273 0.000 1.674 86 K HN 0.670 nan 8.250 nan 0.000 0.302 87 W N 0.420 121.618 121.300 -0.170 0.000 2.363 87 W HA -0.163 4.498 4.660 0.002 0.000 0.296 87 W C 2.185 178.732 176.519 0.046 0.000 1.212 87 W CA 0.858 58.200 57.345 -0.005 0.000 1.260 87 W CB -0.238 29.219 29.460 -0.005 0.000 1.131 87 W HN 0.533 nan 8.180 nan 0.000 0.530 88 G N 0.550 109.492 108.800 0.236 0.000 2.446 88 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 88 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 88 G C 1.103 176.080 174.900 0.127 0.000 1.168 88 G CA 1.567 46.757 45.100 0.150 0.000 0.771 88 G HN 0.134 nan 8.290 nan 0.000 0.551 89 D N 1.122 121.594 120.400 0.120 0.000 2.144 89 D HA -0.049 4.592 4.640 0.002 0.000 0.199 89 D C 2.687 179.070 176.300 0.138 0.000 0.984 89 D CA 1.240 55.307 54.000 0.112 0.000 0.834 89 D CB -0.398 40.469 40.800 0.110 0.000 0.955 89 D HN 0.349 nan 8.370 nan 0.000 0.465 90 A N -0.070 122.883 122.820 0.221 0.000 2.167 90 A HA 0.322 4.643 4.320 0.002 0.000 0.214 90 A C 1.802 179.476 177.584 0.151 0.000 1.151 90 A CA 1.245 53.403 52.037 0.202 0.000 0.735 90 A CB -0.301 18.901 19.000 0.338 0.000 0.802 90 A HN 0.283 nan 8.150 nan 0.000 0.467 91 G N -1.905 106.981 108.800 0.144 0.000 2.147 91 G HA2 0.097 4.058 3.960 0.002 0.000 0.244 91 G HA3 0.097 4.058 3.960 0.002 0.000 0.244 91 G C 0.271 175.214 174.900 0.073 0.000 1.005 91 G CA 0.315 45.467 45.100 0.085 0.000 0.713 91 G HN 1.584 nan 8.290 nan 0.000 0.515 92 A N -0.342 122.563 122.820 0.143 0.000 2.354 92 A HA 0.723 5.044 4.320 0.002 0.000 0.281 92 A C 0.958 178.540 177.584 -0.003 0.000 1.174 92 A CA 0.832 52.910 52.037 0.069 0.000 0.828 92 A CB 0.604 19.698 19.000 0.157 0.000 1.099 92 A HN 0.509 nan 8.150 nan 0.000 0.516 93 E N 1.770 121.916 120.200 -0.089 0.000 2.099 93 E HA 0.023 4.374 4.350 0.002 0.000 0.191 93 E C -0.591 176.035 176.600 0.043 0.000 0.962 93 E CA 0.614 56.964 56.400 -0.084 0.000 0.826 93 E CB 0.094 29.650 29.700 -0.240 0.000 0.788 93 E HN 0.722 nan 8.360 nan 0.000 0.461 94 Y N -0.041 120.153 120.300 -0.176 0.000 2.420 94 Y HA 0.448 4.999 4.550 0.002 0.000 0.334 94 Y C -0.184 175.494 175.900 -0.370 0.000 1.094 94 Y CA -1.586 56.380 58.100 -0.224 0.000 1.126 94 Y CB 1.642 39.993 38.460 -0.181 0.000 1.217 94 Y HN -0.282 nan 8.280 nan 0.000 0.462 95 V N 3.360 123.100 119.914 -0.289 0.000 2.540 95 V HA 0.386 4.507 4.120 0.002 0.000 0.302 95 V C -0.640 175.230 176.094 -0.373 0.000 1.035 95 V CA -1.037 60.901 62.300 -0.602 0.000 0.873 95 V CB 2.015 33.188 31.823 -1.083 0.000 0.992 95 V HN 0.482 nan 8.190 nan 0.000 0.428 96 V N 3.723 123.464 119.914 -0.288 0.000 2.368 96 V HA 0.294 4.414 4.120 0.002 0.000 0.266 96 V C 0.247 176.302 176.094 -0.066 0.000 1.045 96 V CA -0.436 61.792 62.300 -0.120 0.000 0.899 96 V CB 1.280 33.078 31.823 -0.041 0.000 1.006 96 V HN 0.911 nan 8.190 nan 0.000 0.470 97 E N 4.339 124.540 120.200 0.003 0.000 1.941 97 E HA 0.212 4.563 4.350 0.002 0.000 0.275 97 E C 0.550 177.262 176.600 0.188 0.000 1.113 97 E CA -0.081 56.407 56.400 0.147 0.000 0.878 97 E CB 0.520 30.362 29.700 0.237 0.000 1.070 97 E HN 0.687 nan 8.360 nan 0.000 0.399 98 S N 1.517 117.340 115.700 0.205 0.000 2.751 98 S HA 0.069 4.540 4.470 0.002 0.000 0.247 98 S C 0.881 175.594 174.600 0.189 0.000 1.103 98 S CA 0.017 58.329 58.200 0.186 0.000 1.090 98 S CB -0.068 63.236 63.200 0.173 0.000 0.928 98 S HN 0.415 nan 8.310 nan 0.000 0.502 99 T N -2.859 111.822 114.554 0.211 0.000 3.037 99 T HA 0.433 4.784 4.350 0.002 0.000 0.252 99 T C 1.747 176.477 174.700 0.049 0.000 1.073 99 T CA 0.848 63.045 62.100 0.162 0.000 1.091 99 T CB -0.455 68.536 68.868 0.205 0.000 0.935 99 T HN 1.412 nan 8.240 nan 0.000 0.488 100 G N 0.372 109.196 108.800 0.039 0.000 2.143 100 G HA2 -0.243 3.718 3.960 0.002 0.000 0.249 100 G HA3 -0.243 3.718 3.960 0.002 0.000 0.249 100 G C 0.654 175.494 174.900 -0.100 0.000 0.981 100 G CA 0.257 45.351 45.100 -0.010 0.000 0.665 100 G HN 0.724 nan 8.290 nan 0.000 0.528 101 V N -0.982 118.779 119.914 -0.255 0.000 3.556 101 V HA 0.414 4.535 4.120 0.002 0.000 0.287 101 V C 0.283 175.990 176.094 -0.645 0.000 1.422 101 V CA 0.554 62.542 62.300 -0.520 0.000 1.038 101 V CB 0.018 31.366 31.823 -0.793 0.000 0.850 101 V HN 0.276 nan 8.190 nan 0.000 0.437 102 F N 0.611 120.618 119.950 0.096 0.000 2.564 102 F HA 0.305 4.832 4.527 0.002 0.000 0.329 102 F C 1.440 177.293 175.800 0.089 0.000 1.458 102 F CA -0.385 57.667 58.000 0.087 0.000 1.117 102 F CB 0.209 39.271 39.000 0.103 0.000 1.383 102 F HN 0.016 nan 8.300 nan 0.000 0.571 103 T N -4.004 110.653 114.554 0.171 0.000 3.081 103 T HA 0.045 4.396 4.350 0.002 0.000 0.250 103 T C 0.919 175.688 174.700 0.115 0.000 1.100 103 T CA 0.412 62.592 62.100 0.132 0.000 1.038 103 T CB -0.428 68.487 68.868 0.077 0.000 0.962 103 T HN 0.316 nan 8.240 nan 0.000 0.516 104 T N -0.554 114.071 114.554 0.119 0.000 2.913 104 T HA 0.453 4.804 4.350 0.002 0.000 0.287 104 T C 1.203 175.960 174.700 0.095 0.000 1.008 104 T CA -0.755 61.400 62.100 0.091 0.000 1.067 104 T CB 1.444 70.360 68.868 0.079 0.000 0.996 104 T HN 0.121 nan 8.240 nan 0.000 0.513 105 M N 0.528 120.172 119.600 0.073 0.000 2.195 105 M HA -0.111 4.370 4.480 0.002 0.000 0.260 105 M C 2.261 178.597 176.300 0.061 0.000 1.066 105 M CA 1.875 57.216 55.300 0.068 0.000 1.089 105 M CB -0.325 32.308 32.600 0.054 0.000 1.377 105 M HN 0.938 nan 8.290 nan 0.000 0.411 106 E N -0.040 120.193 120.200 0.055 0.000 2.046 106 E HA -0.198 4.153 4.350 0.002 0.000 0.190 106 E C 1.812 178.435 176.600 0.038 0.000 0.982 106 E CA 1.184 57.609 56.400 0.041 0.000 0.800 106 E CB 0.045 29.767 29.700 0.038 0.000 0.756 106 E HN 0.552 nan 8.360 nan 0.000 0.449 107 K N 0.132 120.577 120.400 0.074 0.000 2.057 107 K HA -0.061 4.260 4.320 0.002 0.000 0.206 107 K C 2.075 178.683 176.600 0.012 0.000 1.050 107 K CA 1.037 57.376 56.287 0.087 0.000 0.935 107 K CB -0.074 32.580 32.500 0.256 0.000 0.715 107 K HN 0.089 nan 8.250 nan 0.000 0.439 108 A N 1.020 123.900 122.820 0.099 0.000 2.119 108 A HA -0.012 4.309 4.320 0.002 0.000 0.217 108 A C 2.217 179.847 177.584 0.076 0.000 1.153 108 A CA 1.403 53.517 52.037 0.129 0.000 0.692 108 A CB -0.675 18.439 19.000 0.190 0.000 0.799 108 A HN 0.411 nan 8.150 nan 0.000 0.458 109 G N -0.661 108.156 108.800 0.029 0.000 2.534 109 G HA2 0.117 4.078 3.960 0.002 0.000 0.217 109 G HA3 0.117 4.078 3.960 0.002 0.000 0.217 109 G C 1.553 176.440 174.900 -0.021 0.000 1.128 109 G CA 0.976 46.090 45.100 0.024 0.000 0.784 109 G HN 0.684 nan 8.290 nan 0.000 0.542 110 A N 0.767 123.509 122.820 -0.130 0.000 1.986 110 A HA -0.175 4.146 4.320 0.002 0.000 0.220 110 A C 2.090 179.591 177.584 -0.140 0.000 1.171 110 A CA 1.665 53.584 52.037 -0.196 0.000 0.640 110 A CB -0.704 18.076 19.000 -0.367 0.000 0.811 110 A HN 0.464 nan 8.150 nan 0.000 0.451 111 H N -0.252 118.840 119.070 0.037 0.000 2.456 111 H HA -0.045 4.512 4.556 0.002 0.000 0.296 111 H C 1.930 177.345 175.328 0.145 0.000 1.079 111 H CA 1.449 57.600 56.048 0.171 0.000 1.322 111 H CB -0.294 29.527 29.762 0.098 0.000 1.388 111 H HN 0.478 nan 8.280 nan 0.000 0.538 112 L N 0.395 121.712 121.223 0.157 0.000 2.141 112 L HA -0.175 4.166 4.340 0.002 0.000 0.209 112 L C 2.418 179.342 176.870 0.090 0.000 1.094 112 L CA 0.919 55.824 54.840 0.108 0.000 0.763 112 L CB -0.361 41.737 42.059 0.064 0.000 0.908 112 L HN 0.239 nan 8.230 nan 0.000 0.437 113 Q N -0.128 119.708 119.800 0.059 0.000 2.224 113 Q HA -0.116 4.225 4.340 0.002 0.000 0.203 113 Q C 2.196 178.217 176.000 0.035 0.000 0.970 113 Q CA 1.250 57.068 55.803 0.026 0.000 0.865 113 Q CB -0.244 28.485 28.738 -0.015 0.000 0.922 113 Q HN 0.595 nan 8.270 nan 0.000 0.445 114 G N -0.578 108.274 108.800 0.086 0.000 2.650 114 G HA2 0.145 4.106 3.960 0.002 0.000 0.214 114 G HA3 0.145 4.106 3.960 0.002 0.000 0.214 114 G C 0.867 175.842 174.900 0.125 0.000 1.136 114 G CA 0.487 45.626 45.100 0.065 0.000 0.789 114 G HN 0.483 nan 8.290 nan 0.000 0.536 115 G N -1.697 107.195 108.800 0.153 0.000 2.205 115 G HA2 0.214 4.175 3.960 0.002 0.000 0.180 115 G HA3 0.214 4.175 3.960 0.002 0.000 0.180 115 G C 0.425 175.414 174.900 0.148 0.000 1.004 115 G CA 0.102 45.282 45.100 0.132 0.000 0.670 115 G HN 1.133 nan 8.290 nan 0.000 0.496 116 A N -0.198 122.727 122.820 0.174 0.000 2.386 116 A HA 0.757 5.078 4.320 0.002 0.000 0.248 116 A C 1.155 178.777 177.584 0.064 0.000 1.082 116 A CA 0.970 53.048 52.037 0.069 0.000 0.789 116 A CB 0.625 19.584 19.000 -0.067 0.000 1.025 116 A HN 0.173 nan 8.150 nan 0.000 0.490 117 K N -0.084 120.356 120.400 0.068 0.000 2.313 117 K HA 0.190 4.511 4.320 0.002 0.000 0.197 117 K C 0.457 177.105 176.600 0.080 0.000 1.061 117 K CA 1.049 57.389 56.287 0.088 0.000 0.980 117 K CB 0.329 32.899 32.500 0.117 0.000 0.888 117 K HN 0.705 nan 8.250 nan 0.000 0.502 118 R N -0.528 120.014 120.500 0.071 0.000 2.740 118 R HA 0.556 4.897 4.340 0.002 0.000 0.273 118 R C -1.452 174.781 176.300 -0.113 0.000 0.998 118 R CA -0.863 55.206 56.100 -0.052 0.000 0.900 118 R CB 2.534 32.685 30.300 -0.248 0.000 1.223 118 R HN -0.260 nan 8.270 nan 0.000 0.466 119 V N 2.817 122.664 119.914 -0.111 0.000 2.638 119 V HA 0.482 4.603 4.120 0.002 0.000 0.306 119 V C -0.924 175.117 176.094 -0.089 0.000 1.052 119 V CA -0.803 61.436 62.300 -0.102 0.000 0.885 119 V CB 2.011 33.838 31.823 0.006 0.000 0.999 119 V HN 0.516 nan 8.190 nan 0.000 0.424 120 I N 5.295 125.803 120.570 -0.103 0.000 2.382 120 I HA 0.449 4.620 4.170 0.002 0.000 0.286 120 I C -0.079 176.049 176.117 0.019 0.000 1.002 120 I CA -0.085 61.179 61.300 -0.060 0.000 1.135 120 I CB 1.451 39.380 38.000 -0.117 0.000 1.288 120 I HN 0.410 nan 8.210 nan 0.000 0.448 121 I N 4.990 125.606 120.570 0.077 0.000 2.396 121 I HA 0.100 4.271 4.170 0.002 0.000 0.289 121 I C 1.003 177.214 176.117 0.156 0.000 1.056 121 I CA -0.053 61.322 61.300 0.125 0.000 1.365 121 I CB 0.937 39.018 38.000 0.135 0.000 1.407 121 I HN 0.703 nan 8.210 nan 0.000 0.509 122 S N 5.126 120.938 115.700 0.187 0.000 2.871 122 S HA 0.587 5.058 4.470 0.002 0.000 0.254 122 S C 0.142 174.905 174.600 0.272 0.000 1.088 122 S CA -0.283 58.106 58.200 0.316 0.000 1.166 122 S CB -0.291 63.100 63.200 0.317 0.000 0.826 122 S HN 0.751 nan 8.310 nan 0.000 0.471 123 A N 0.737 123.675 122.820 0.196 0.000 2.564 123 A HA 0.799 5.120 4.320 0.002 0.000 0.291 123 A C -3.337 174.303 177.584 0.094 0.000 1.102 123 A CA -1.652 50.437 52.037 0.086 0.000 0.660 123 A CB 0.164 19.189 19.000 0.042 0.000 1.283 123 A HN 0.309 nan 8.150 nan 0.000 0.430 124 P HA 0.393 nan 4.420 nan 0.000 0.272 124 P C -0.436 176.892 177.300 0.046 0.000 1.230 124 P CA 0.023 63.150 63.100 0.045 0.000 0.788 124 P CB 1.057 32.766 31.700 0.015 0.000 0.949 125 S N 0.281 116.005 115.700 0.041 0.000 2.548 125 S HA 0.590 5.061 4.470 0.002 0.000 0.286 125 S C 0.900 175.515 174.600 0.025 0.000 1.098 125 S CA -0.254 57.972 58.200 0.044 0.000 0.930 125 S CB 1.032 64.269 63.200 0.062 0.000 1.070 125 S HN 0.344 nan 8.310 nan 0.000 0.480 126 A N 2.620 125.455 122.820 0.025 0.000 1.969 126 A HA 0.006 4.327 4.320 0.002 0.000 0.218 126 A C 1.241 178.832 177.584 0.012 0.000 1.169 126 A CA 2.106 54.151 52.037 0.014 0.000 0.635 126 A CB -0.527 18.483 19.000 0.016 0.000 0.810 126 A HN 0.914 nan 8.150 nan 0.000 0.445 127 D N -1.801 118.612 120.400 0.022 0.000 2.415 127 D HA 0.375 5.016 4.640 0.002 0.000 0.269 127 D C 0.769 177.083 176.300 0.024 0.000 1.099 127 D CA 0.395 54.406 54.000 0.019 0.000 0.865 127 D CB -0.695 40.119 40.800 0.023 0.000 1.359 127 D HN 0.328 nan 8.370 nan 0.000 0.506 128 A N 1.329 124.174 122.820 0.041 0.000 2.462 128 A HA 0.477 4.798 4.320 0.002 0.000 0.243 128 A C -2.305 175.302 177.584 0.038 0.000 1.076 128 A CA -0.863 51.210 52.037 0.059 0.000 0.773 128 A CB -0.258 18.793 19.000 0.085 0.000 1.010 128 A HN 0.017 nan 8.150 nan 0.000 0.493 129 P HA 0.114 nan 4.420 nan 0.000 0.263 129 P C -0.425 176.785 177.300 -0.149 0.000 1.195 129 P CA 0.705 63.769 63.100 -0.060 0.000 0.762 129 P CB 0.319 32.064 31.700 0.076 0.000 0.799 130 M N 3.558 122.963 119.600 -0.325 0.000 2.318 130 M HA 0.460 4.941 4.480 0.002 0.000 0.347 130 M C -0.420 175.528 176.300 -0.586 0.000 1.175 130 M CA -0.068 55.084 55.300 -0.247 0.000 1.075 130 M CB 0.718 33.251 32.600 -0.112 0.000 1.614 130 M HN 0.202 nan 8.290 nan 0.000 0.456 131 F N 0.620 120.600 119.950 0.050 0.000 2.588 131 F HA 0.710 5.238 4.527 0.002 0.000 0.314 131 F C -0.502 175.315 175.800 0.030 0.000 1.069 131 F CA -0.957 57.072 58.000 0.048 0.000 0.931 131 F CB 1.907 40.941 39.000 0.056 0.000 1.260 131 F HN 0.129 nan 8.300 nan 0.000 0.465 132 V N 3.545 123.586 119.914 0.212 0.000 2.524 132 V HA 0.258 4.379 4.120 0.002 0.000 0.297 132 V C -0.214 175.938 176.094 0.096 0.000 1.035 132 V CA -0.930 61.437 62.300 0.112 0.000 0.867 132 V CB 1.605 33.472 31.823 0.074 0.000 1.004 132 V HN 0.631 nan 8.190 nan 0.000 0.426 133 M N 3.191 122.782 119.600 -0.015 0.000 2.261 133 M HA 0.175 4.656 4.480 0.002 0.000 0.350 133 M C 1.491 177.750 176.300 -0.069 0.000 1.343 133 M CA 1.664 56.859 55.300 -0.176 0.000 1.003 133 M CB -0.490 31.955 32.600 -0.258 0.000 1.848 133 M HN 1.160 nan 8.290 nan 0.000 0.456 134 G N 2.821 111.611 108.800 -0.016 0.000 2.179 134 G HA2 -0.203 3.758 3.960 0.002 0.000 0.260 134 G HA3 -0.203 3.758 3.960 0.002 0.000 0.260 134 G C 0.528 175.512 174.900 0.140 0.000 0.977 134 G CA 0.361 45.523 45.100 0.103 0.000 0.641 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 V N 0.239 120.252 119.914 0.164 0.000 2.996 135 V HA 0.245 4.366 4.120 0.002 0.000 0.235 135 V C 1.362 177.519 176.094 0.106 0.000 1.205 135 V CA 1.609 63.973 62.300 0.106 0.000 1.225 135 V CB 0.426 32.293 31.823 0.072 0.000 0.995 135 V HN 0.735 nan 8.190 nan 0.000 0.484 136 N N -0.107 118.691 118.700 0.162 0.000 2.261 136 N HA -0.041 4.700 4.740 0.002 0.000 0.241 136 N C 1.169 176.842 175.510 0.272 0.000 1.374 136 N CA 0.177 53.315 53.050 0.146 0.000 0.802 136 N CB -0.644 37.904 38.487 0.102 0.000 1.339 136 N HN 0.634 nan 8.380 nan 0.000 0.498 137 H N 0.435 119.576 119.070 0.119 0.000 2.457 137 H HA 0.126 4.683 4.556 0.002 0.000 0.294 137 H C 0.540 175.879 175.328 0.019 0.000 1.064 137 H CA 0.843 56.911 56.048 0.035 0.000 1.330 137 H CB 0.025 29.633 29.762 -0.257 0.000 1.395 137 H HN 0.071 nan 8.280 nan 0.000 0.541 138 E N 1.693 121.556 120.200 -0.562 0.000 2.267 138 E HA -0.109 4.242 4.350 0.002 0.000 0.197 138 E C 1.546 178.161 176.600 0.026 0.000 0.998 138 E CA 0.599 56.831 56.400 -0.279 0.000 0.830 138 E CB -0.089 29.445 29.700 -0.277 0.000 0.751 138 E HN 0.619 nan 8.360 nan 0.000 0.491 139 K N 0.199 120.674 120.400 0.125 0.000 2.551 139 K HA -0.042 4.279 4.320 0.002 0.000 0.192 139 K C 0.465 177.245 176.600 0.299 0.000 1.027 139 K CA -0.170 56.243 56.287 0.210 0.000 1.059 139 K CB -0.079 32.564 32.500 0.238 0.000 0.831 139 K HN 0.092 nan 8.250 nan 0.000 0.508 140 Y N 2.186 122.527 120.300 0.068 0.000 2.299 140 Y HA 0.120 4.671 4.550 0.002 0.000 0.326 140 Y C -0.382 175.482 175.900 -0.060 0.000 1.164 140 Y CA -0.901 57.102 58.100 -0.162 0.000 1.234 140 Y CB 0.720 38.864 38.460 -0.527 0.000 1.219 140 Y HN 0.129 nan 8.280 nan 0.000 0.497 141 D N 1.705 121.454 120.400 -1.085 0.000 2.579 141 D HA 0.231 4.872 4.640 0.002 0.000 0.257 141 D C -0.393 175.339 176.300 -0.947 0.000 1.176 141 D CA -0.780 52.750 54.000 -0.783 0.000 0.914 141 D CB 0.711 41.319 40.800 -0.320 0.000 1.431 141 D HN 0.448 nan 8.370 nan 0.000 0.454 142 N N -0.202 118.221 118.700 -0.462 0.000 2.519 142 N HA -0.141 4.600 4.740 0.002 0.000 0.186 142 N C 1.384 176.790 175.510 -0.173 0.000 1.062 142 N CA 1.180 54.081 53.050 -0.249 0.000 0.910 142 N CB -0.243 38.180 38.487 -0.106 0.000 0.958 142 N HN 0.595 nan 8.380 nan 0.000 0.445 143 S N -0.020 115.569 115.700 -0.184 0.000 2.561 143 S HA 0.049 4.520 4.470 0.002 0.000 0.225 143 S C 0.759 175.313 174.600 -0.076 0.000 0.977 143 S CA -0.117 58.024 58.200 -0.099 0.000 0.926 143 S CB -0.255 62.899 63.200 -0.077 0.000 0.769 143 S HN 0.156 nan 8.310 nan 0.000 0.533 144 L N 1.498 122.647 121.223 -0.122 0.000 2.260 144 L HA 0.456 4.797 4.340 0.002 0.000 0.289 144 L C 0.882 177.773 176.870 0.035 0.000 1.057 144 L CA -0.675 54.154 54.840 -0.020 0.000 0.811 144 L CB 1.200 43.266 42.059 0.011 0.000 1.184 144 L HN -0.006 nan 8.230 nan 0.000 0.429 145 K N 2.863 123.285 120.400 0.038 0.000 2.242 145 K HA 0.348 4.669 4.320 0.002 0.000 0.200 145 K C 0.092 176.710 176.600 0.031 0.000 1.050 145 K CA 0.771 57.077 56.287 0.031 0.000 0.981 145 K CB 0.403 32.921 32.500 0.029 0.000 0.795 145 K HN 0.419 nan 8.250 nan 0.000 0.477 146 I N 2.365 122.970 120.570 0.059 0.000 2.410 146 I HA 0.357 4.528 4.170 0.002 0.000 0.286 146 I C -0.529 175.656 176.117 0.113 0.000 1.009 146 I CA -0.891 60.450 61.300 0.068 0.000 1.111 146 I CB 1.399 39.442 38.000 0.072 0.000 1.262 146 I HN -0.037 nan 8.210 nan 0.000 0.443 147 I N 1.927 122.567 120.570 0.116 0.000 3.145 147 I HA 0.777 4.948 4.170 0.002 0.000 0.313 147 I C -0.672 175.547 176.117 0.169 0.000 1.122 147 I CA -0.653 60.773 61.300 0.209 0.000 0.987 147 I CB 2.383 40.559 38.000 0.293 0.000 1.236 147 I HN 0.450 nan 8.210 nan 0.000 0.453 148 S N 1.016 116.851 115.700 0.224 0.000 2.526 148 S HA 0.368 4.839 4.470 0.002 0.000 0.293 148 S C -0.285 174.439 174.600 0.207 0.000 1.092 148 S CA -0.785 57.518 58.200 0.172 0.000 0.980 148 S CB 1.457 64.730 63.200 0.122 0.000 1.048 148 S HN 0.861 nan 8.310 nan 0.000 0.483 149 N N 2.525 121.332 118.700 0.178 0.000 2.295 149 N HA 0.352 5.093 4.740 0.002 0.000 0.221 149 N C 0.586 176.236 175.510 0.233 0.000 1.129 149 N CA 0.434 53.577 53.050 0.156 0.000 0.836 149 N CB -0.070 38.421 38.487 0.005 0.000 1.040 149 N HN 0.924 nan 8.380 nan 0.000 0.494 150 A N 0.386 123.327 122.820 0.202 0.000 6.088 150 A HA -0.231 4.090 4.320 0.002 0.000 0.261 150 A C 0.148 177.868 177.584 0.226 0.000 2.138 150 A CA 0.656 52.795 52.037 0.170 0.000 0.708 150 A CB -1.847 17.231 19.000 0.130 0.000 1.068 150 A HN 0.591 nan 8.150 nan 0.000 0.364 151 S N -1.530 114.253 115.700 0.139 0.000 2.704 151 S HA 0.540 5.011 4.470 0.002 0.000 0.305 151 S C 1.425 176.056 174.600 0.051 0.000 1.107 151 S CA 0.256 58.458 58.200 0.003 0.000 0.993 151 S CB 0.995 64.182 63.200 -0.021 0.000 1.110 151 S HN 2.372 nan 8.310 nan 0.000 0.534 152 C N 0.431 119.663 119.300 -0.113 0.000 2.398 152 C HA -0.056 4.405 4.460 0.002 0.000 0.276 152 C C 2.567 177.683 174.990 0.211 0.000 1.222 152 C CA 1.431 60.548 59.018 0.165 0.000 1.746 152 C CB -2.367 25.518 27.740 0.242 0.000 2.039 152 C HN 0.918 nan 8.230 nan 0.000 0.470 153 T N 1.083 115.739 114.554 0.169 0.000 2.788 153 T HA -0.122 4.229 4.350 0.002 0.000 0.268 153 T C 1.812 176.438 174.700 -0.123 0.000 1.044 153 T CA 2.245 64.329 62.100 -0.028 0.000 1.139 153 T CB -0.670 68.255 68.868 0.095 0.000 0.867 153 T HN 0.717 nan 8.240 nan 0.000 0.454 154 T N 2.094 116.635 114.554 -0.023 0.000 2.821 154 T HA -0.058 4.293 4.350 0.002 0.000 0.267 154 T C 1.880 176.571 174.700 -0.015 0.000 1.046 154 T CA 1.048 63.137 62.100 -0.017 0.000 1.139 154 T CB -0.402 68.477 68.868 0.019 0.000 0.871 154 T HN 0.371 nan 8.240 nan 0.000 0.454 155 N N -0.077 118.643 118.700 0.034 0.000 2.520 155 N HA -0.005 4.736 4.740 0.002 0.000 0.185 155 N C 1.780 177.270 175.510 -0.034 0.000 1.068 155 N CA 0.358 53.436 53.050 0.047 0.000 0.911 155 N CB -0.203 38.374 38.487 0.150 0.000 0.961 155 N HN 0.400 nan 8.380 nan 0.000 0.446 156 C N -0.860 118.326 119.300 -0.190 0.000 2.541 156 C HA 0.245 4.706 4.460 0.002 0.000 0.284 156 C C 2.322 177.205 174.990 -0.179 0.000 1.341 156 C CA -0.118 58.717 59.018 -0.306 0.000 1.732 156 C CB -0.993 26.189 27.740 -0.931 0.000 2.126 156 C HN 0.409 nan 8.230 nan 0.000 0.505 157 L N 2.323 123.443 121.223 -0.171 0.000 2.005 157 L HA 0.152 4.493 4.340 0.002 0.000 0.207 157 L C 2.708 179.557 176.870 -0.035 0.000 1.072 157 L CA 2.595 57.382 54.840 -0.088 0.000 0.744 157 L CB -1.180 40.832 42.059 -0.079 0.000 0.895 157 L HN 0.397 nan 8.230 nan 0.000 0.433 158 A N 0.133 122.935 122.820 -0.029 0.000 1.869 158 A HA -0.201 4.120 4.320 0.002 0.000 0.218 158 A C 0.179 177.770 177.584 0.011 0.000 1.203 158 A CA 2.414 54.447 52.037 -0.007 0.000 0.638 158 A CB -2.223 16.777 19.000 0.001 0.000 0.831 158 A HN 0.436 nan 8.150 nan 0.000 0.450 159 P HA -0.169 nan 4.420 nan 0.000 0.214 159 P C 1.736 179.057 177.300 0.035 0.000 1.163 159 P CA 1.252 64.371 63.100 0.033 0.000 0.889 159 P CB -0.113 31.613 31.700 0.043 0.000 0.790 160 L N -0.442 120.804 121.223 0.039 0.000 2.046 160 L HA -0.087 4.254 4.340 0.002 0.000 0.208 160 L C 2.216 179.118 176.870 0.053 0.000 1.077 160 L CA 2.133 57.007 54.840 0.057 0.000 0.747 160 L CB -1.597 40.516 42.059 0.089 0.000 0.896 160 L HN -0.121 nan 8.230 nan 0.000 0.432 161 A N -0.392 122.454 122.820 0.044 0.000 1.902 161 A HA -0.275 4.046 4.320 0.002 0.000 0.217 161 A C 2.437 180.064 177.584 0.072 0.000 1.181 161 A CA 2.009 54.077 52.037 0.052 0.000 0.623 161 A CB -0.669 18.340 19.000 0.016 0.000 0.818 161 A HN 0.561 nan 8.150 nan 0.000 0.443 162 K N -0.166 120.265 120.400 0.052 0.000 1.991 162 K HA -0.143 4.178 4.320 0.002 0.000 0.212 162 K C 1.808 178.438 176.600 0.050 0.000 1.049 162 K CA 2.029 58.352 56.287 0.061 0.000 0.932 162 K CB -0.444 32.080 32.500 0.040 0.000 0.717 162 K HN 0.191 nan 8.250 nan 0.000 0.441 163 V N 1.907 121.830 119.914 0.015 0.000 2.287 163 V HA -0.284 3.837 4.120 0.002 0.000 0.248 163 V C 2.470 178.538 176.094 -0.044 0.000 1.053 163 V CA 1.580 63.859 62.300 -0.035 0.000 1.027 163 V CB -0.462 31.331 31.823 -0.049 0.000 0.646 163 V HN 0.382 nan 8.190 nan 0.000 0.447 164 I N -0.203 120.393 120.570 0.044 0.000 2.252 164 I HA -0.208 3.963 4.170 0.002 0.000 0.245 164 I C 2.403 178.608 176.117 0.147 0.000 1.102 164 I CA 2.053 63.441 61.300 0.146 0.000 1.385 164 I CB -1.358 36.757 38.000 0.192 0.000 1.064 164 I HN 0.451 nan 8.210 nan 0.000 0.414 165 H N 1.470 120.555 119.070 0.024 0.000 2.333 165 H HA -0.126 4.431 4.556 0.002 0.000 0.302 165 H C 1.738 177.038 175.328 -0.048 0.000 1.075 165 H CA 1.804 57.861 56.048 0.015 0.000 1.348 165 H CB -0.016 29.754 29.762 0.013 0.000 1.393 165 H HN 0.170 nan 8.280 nan 0.000 0.509 166 D N -0.274 120.060 120.400 -0.111 0.000 2.182 166 D HA -0.151 4.490 4.640 0.002 0.000 0.201 166 D C 1.562 177.678 176.300 -0.305 0.000 0.986 166 D CA 0.953 54.831 54.000 -0.203 0.000 0.847 166 D CB -0.105 40.624 40.800 -0.119 0.000 0.942 166 D HN 0.485 nan 8.370 nan 0.000 0.467 167 N N -1.129 117.311 118.700 -0.434 0.000 2.402 167 N HA 0.012 4.753 4.740 0.002 0.000 0.174 167 N C 0.661 175.601 175.510 -0.949 0.000 1.027 167 N CA 0.444 53.020 53.050 -0.791 0.000 0.891 167 N CB 0.463 38.238 38.487 -1.185 0.000 1.016 167 N HN 0.172 nan 8.380 nan 0.000 0.439 168 F N -0.490 119.428 119.950 -0.053 0.000 2.880 168 F HA 0.359 4.886 4.527 0.001 0.000 0.346 168 F C 0.860 176.648 175.800 -0.019 0.000 1.054 168 F CA -0.157 57.833 58.000 -0.017 0.000 1.151 168 F CB 0.244 39.258 39.000 0.023 0.000 1.066 168 F HN -0.186 nan 8.300 nan 0.000 0.566 169 G N 2.414 111.236 108.800 0.036 0.000 3.285 169 G HA2 -0.211 3.750 3.960 0.002 0.000 0.685 169 G HA3 -0.211 3.750 3.960 0.002 0.000 0.685 169 G C -0.717 174.342 174.900 0.264 0.000 0.938 169 G CA -0.829 44.275 45.100 0.007 0.000 0.778 169 G HN 0.219 nan 8.290 nan 0.000 0.515 170 I N 3.188 124.060 120.570 0.503 0.000 2.304 170 I HA 0.157 4.328 4.170 0.002 0.000 0.291 170 I C 1.736 177.970 176.117 0.195 0.000 1.018 170 I CA -0.865 60.607 61.300 0.287 0.000 1.260 170 I CB 1.338 39.456 38.000 0.196 0.000 1.390 170 I HN 0.346 nan 8.210 nan 0.000 0.475 171 V N 5.590 125.591 119.914 0.145 0.000 2.323 171 V HA -0.089 4.032 4.120 0.002 0.000 0.244 171 V C 0.636 176.772 176.094 0.069 0.000 1.041 171 V CA 1.391 63.748 62.300 0.095 0.000 1.025 171 V CB -0.673 31.192 31.823 0.069 0.000 0.656 171 V HN 0.922 nan 8.190 nan 0.000 0.451 172 E N -1.348 118.901 120.200 0.081 0.000 2.388 172 E HA 0.604 4.955 4.350 0.002 0.000 0.280 172 E C -0.649 176.004 176.600 0.088 0.000 1.019 172 E CA -0.517 55.922 56.400 0.064 0.000 0.806 172 E CB 1.833 31.565 29.700 0.054 0.000 1.246 172 E HN 0.162 nan 8.360 nan 0.000 0.443 173 G N 1.183 110.022 108.800 0.064 0.000 2.733 173 G HA2 0.589 4.550 3.960 0.002 0.000 0.297 173 G HA3 0.589 4.550 3.960 0.002 0.000 0.297 173 G C -1.624 173.303 174.900 0.046 0.000 1.422 173 G CA -0.826 44.315 45.100 0.069 0.000 0.942 173 G HN 0.353 nan 8.290 nan 0.000 0.510 174 L N 1.099 122.351 121.223 0.048 0.000 2.385 174 L HA 0.743 5.084 4.340 0.002 0.000 0.273 174 L C -0.056 176.822 176.870 0.014 0.000 0.990 174 L CA -0.909 53.949 54.840 0.029 0.000 0.821 174 L CB 2.307 44.392 42.059 0.043 0.000 1.279 174 L HN 0.814 nan 8.230 nan 0.000 0.412 175 M N 1.066 120.666 119.600 0.000 0.000 2.644 175 M HA 0.798 5.279 4.480 0.002 0.000 0.304 175 M C -0.977 175.319 176.300 -0.007 0.000 1.215 175 M CA -0.117 55.179 55.300 -0.006 0.000 0.871 175 M CB 2.367 34.959 32.600 -0.012 0.000 1.740 175 M HN 0.261 nan 8.290 nan 0.000 0.464 176 T N 0.721 115.278 114.554 0.005 0.000 2.893 176 T HA 0.639 4.990 4.350 0.002 0.000 0.293 176 T C -1.295 173.435 174.700 0.050 0.000 1.027 176 T CA -0.615 61.501 62.100 0.026 0.000 0.988 176 T CB 1.854 70.771 68.868 0.082 0.000 1.043 176 T HN 0.826 nan 8.240 nan 0.000 0.461 177 T N 2.105 116.707 114.554 0.080 0.000 2.840 177 T HA 0.524 4.875 4.350 0.002 0.000 0.287 177 T C -0.784 174.027 174.700 0.186 0.000 0.991 177 T CA -0.473 61.709 62.100 0.136 0.000 0.964 177 T CB 0.568 69.558 68.868 0.204 0.000 0.954 177 T HN 0.329 nan 8.240 nan 0.000 0.438 178 V N 6.683 126.685 119.914 0.145 0.000 2.353 178 V HA 0.324 4.445 4.120 0.002 0.000 0.264 178 V C 0.089 176.255 176.094 0.120 0.000 1.049 178 V CA -0.564 61.827 62.300 0.152 0.000 0.896 178 V CB -0.140 31.719 31.823 0.059 0.000 1.025 178 V HN 0.908 nan 8.190 nan 0.000 0.475 179 H N 3.237 122.350 119.070 0.071 0.000 2.472 179 H HA 0.731 5.288 4.556 0.002 0.000 0.338 179 H C 0.328 175.666 175.328 0.016 0.000 1.133 179 H CA 0.028 56.089 56.048 0.022 0.000 1.216 179 H CB 1.554 31.342 29.762 0.043 0.000 1.497 179 H HN 0.781 nan 8.280 nan 0.000 0.500 180 A N 4.302 127.059 122.820 -0.104 0.000 2.346 180 A HA 0.305 4.626 4.320 0.002 0.000 0.252 180 A C 0.354 178.042 177.584 0.174 0.000 1.089 180 A CA -0.432 51.613 52.037 0.012 0.000 0.797 180 A CB -0.254 18.695 19.000 -0.086 0.000 1.047 180 A HN 0.831 nan 8.150 nan 0.000 0.494 181 I N -0.732 119.899 120.570 0.102 0.000 2.938 181 I HA 0.519 4.690 4.170 0.002 0.000 0.285 181 I C 0.364 176.541 176.117 0.100 0.000 1.182 181 I CA 0.197 61.556 61.300 0.098 0.000 1.388 181 I CB 0.545 38.578 38.000 0.055 0.000 1.390 181 I HN 0.728 nan 8.210 nan 0.000 0.600 182 T N 0.842 115.442 114.554 0.076 0.000 2.838 182 T HA 0.630 4.981 4.350 0.002 0.000 0.292 182 T C 0.736 175.456 174.700 0.034 0.000 1.113 182 T CA -0.364 61.773 62.100 0.061 0.000 1.008 182 T CB 1.400 70.301 68.868 0.056 0.000 1.259 182 T HN 0.797 nan 8.240 nan 0.000 0.520 183 A N 0.359 123.196 122.820 0.029 0.000 2.084 183 A HA -0.006 4.315 4.320 0.002 0.000 0.221 183 A C 2.197 179.787 177.584 0.009 0.000 1.161 183 A CA 2.292 54.341 52.037 0.019 0.000 0.653 183 A CB -1.718 17.294 19.000 0.019 0.000 0.802 183 A HN 0.895 nan 8.150 nan 0.000 0.457 184 T N 0.052 114.609 114.554 0.005 0.000 2.867 184 T HA -0.054 4.297 4.350 0.002 0.000 0.268 184 T C 1.120 175.822 174.700 0.003 0.000 1.057 184 T CA 0.944 63.043 62.100 -0.003 0.000 1.136 184 T CB -0.102 68.759 68.868 -0.012 0.000 0.874 184 T HN 0.675 nan 8.240 nan 0.000 0.466 185 Q N 0.767 120.573 119.800 0.010 0.000 2.407 185 Q HA 0.281 4.622 4.340 0.002 0.000 0.214 185 Q C -0.216 175.790 176.000 0.011 0.000 1.043 185 Q CA -0.322 55.490 55.803 0.014 0.000 0.983 185 Q CB 0.575 29.327 28.738 0.023 0.000 1.211 185 Q HN 0.033 nan 8.270 nan 0.000 0.564 186 K N 0.546 120.953 120.400 0.011 0.000 2.203 186 K HA 0.198 4.519 4.320 0.002 0.000 0.251 186 K C 0.781 177.386 176.600 0.008 0.000 0.944 186 K CA -0.262 56.029 56.287 0.006 0.000 0.829 186 K CB 1.529 34.030 32.500 0.001 0.000 1.125 186 K HN 0.782 nan 8.250 nan 0.000 0.430 187 T N -2.483 112.074 114.554 0.006 0.000 2.904 187 T HA -0.010 4.341 4.350 0.002 0.000 0.267 187 T C 1.166 175.868 174.700 0.004 0.000 1.059 187 T CA 0.712 62.816 62.100 0.007 0.000 1.137 187 T CB -0.323 68.549 68.868 0.007 0.000 0.879 187 T HN 0.435 nan 8.240 nan 0.000 0.467 188 V N -2.340 117.574 119.914 -0.000 0.000 3.159 188 V HA 0.564 4.685 4.120 0.002 0.000 0.308 188 V C -1.631 174.458 176.094 -0.009 0.000 1.190 188 V CA -1.664 60.633 62.300 -0.004 0.000 1.037 188 V CB 1.577 33.396 31.823 -0.007 0.000 1.060 188 V HN -0.080 nan 8.190 nan 0.000 0.437 189 D N 1.896 122.287 120.400 -0.014 0.000 2.570 189 D HA 0.475 5.116 4.640 0.002 0.000 0.243 189 D C 0.419 176.700 176.300 -0.033 0.000 1.171 189 D CA 2.040 56.026 54.000 -0.024 0.000 0.879 189 D CB 0.570 41.351 40.800 -0.030 0.000 1.143 189 D HN 1.208 nan 8.370 nan 0.000 0.511 190 G N 1.891 110.669 108.800 -0.036 0.000 2.687 190 G HA2 0.510 4.471 3.960 0.002 0.000 0.291 190 G HA3 0.510 4.471 3.960 0.002 0.000 0.291 190 G C -2.951 171.919 174.900 -0.050 0.000 1.420 190 G CA -1.182 43.893 45.100 -0.041 0.000 0.796 190 G HN 0.131 nan 8.290 nan 0.000 0.485 191 P HA 0.229 nan 4.420 nan 0.000 0.260 191 P C 0.057 177.347 177.300 -0.016 0.000 1.207 191 P CA 0.227 63.299 63.100 -0.047 0.000 0.780 191 P CB 0.951 32.630 31.700 -0.035 0.000 0.789 192 S N 3.268 118.967 115.700 -0.001 0.000 2.580 192 S HA 0.471 4.942 4.470 0.002 0.000 0.274 192 S C 0.570 175.201 174.600 0.053 0.000 1.329 192 S CA -0.481 57.741 58.200 0.036 0.000 1.036 192 S CB 0.163 63.408 63.200 0.076 0.000 0.919 192 S HN 0.431 nan 8.310 nan 0.000 0.515 193 G N 2.997 111.819 108.800 0.037 0.000 2.356 193 G HA2 0.475 4.436 3.960 0.002 0.000 0.300 193 G HA3 0.475 4.436 3.960 0.002 0.000 0.300 193 G C 0.199 175.128 174.900 0.048 0.000 1.107 193 G CA -0.407 44.715 45.100 0.036 0.000 0.960 193 G HN 0.884 nan 8.290 nan 0.000 0.418 194 K N 0.357 120.799 120.400 0.070 0.000 8.205 194 K HA -0.186 4.135 4.320 0.002 0.000 0.216 194 K C 0.087 176.739 176.600 0.087 0.000 1.558 194 K CA 0.298 56.617 56.287 0.054 0.000 0.993 194 K CB -1.151 31.361 32.500 0.020 0.000 0.397 194 K HN 0.375 nan 8.250 nan 0.000 0.493 195 L N 1.917 123.186 121.223 0.078 0.000 2.276 195 L HA 0.166 4.507 4.340 0.002 0.000 0.286 195 L C 1.213 178.225 176.870 0.236 0.000 1.061 195 L CA -0.455 54.442 54.840 0.095 0.000 0.807 195 L CB 0.440 42.515 42.059 0.027 0.000 1.177 195 L HN 0.433 nan 8.230 nan 0.000 0.429 196 W N 2.370 123.663 121.300 -0.010 0.000 2.290 196 W HA -0.198 4.463 4.660 0.002 0.000 0.311 196 W C 2.349 178.867 176.519 -0.002 0.000 1.238 196 W CA 1.069 58.410 57.345 -0.006 0.000 1.255 196 W CB -0.528 28.930 29.460 -0.004 0.000 1.145 196 W HN 0.568 nan 8.180 nan 0.000 0.506 197 R N -0.522 120.114 120.500 0.227 0.000 2.115 197 R HA -0.093 4.248 4.340 0.002 0.000 0.226 197 R C 1.431 177.784 176.300 0.088 0.000 1.100 197 R CA 1.284 57.462 56.100 0.131 0.000 0.980 197 R CB -0.676 29.686 30.300 0.102 0.000 0.875 197 R HN 0.148 nan 8.270 nan 0.000 0.445 198 D N 0.183 120.634 120.400 0.084 0.000 2.350 198 D HA -0.071 4.570 4.640 0.002 0.000 0.216 198 D C 1.582 177.908 176.300 0.043 0.000 0.968 198 D CA 1.020 55.053 54.000 0.054 0.000 0.894 198 D CB 0.006 40.831 40.800 0.042 0.000 0.909 198 D HN 0.407 nan 8.370 nan 0.000 0.520 199 G N 0.183 109.009 108.800 0.044 0.000 2.939 199 G HA2 -0.068 3.893 3.960 0.002 0.000 0.210 199 G HA3 -0.068 3.893 3.960 0.002 0.000 0.210 199 G C 0.868 175.770 174.900 0.003 0.000 1.160 199 G CA -0.267 44.841 45.100 0.014 0.000 0.770 199 G HN 0.002 nan 8.290 nan 0.000 0.543 200 R N 0.830 121.339 120.500 0.016 0.000 2.539 200 R HA 0.272 4.613 4.340 0.002 0.000 0.275 200 R C 0.846 177.154 176.300 0.014 0.000 1.077 200 R CA -0.600 55.507 56.100 0.011 0.000 1.097 200 R CB 0.044 30.358 30.300 0.024 0.000 1.018 200 R HN 0.073 nan 8.270 nan 0.000 0.483 201 G N 0.883 109.688 108.800 0.008 0.000 2.093 201 G HA2 0.049 4.010 3.960 0.002 0.000 0.257 201 G HA3 0.049 4.010 3.960 0.002 0.000 0.257 201 G C 1.009 175.920 174.900 0.018 0.000 1.004 201 G CA 0.413 45.519 45.100 0.009 0.000 0.949 201 G HN 0.702 nan 8.290 nan 0.000 0.400 202 A N 2.975 125.807 122.820 0.019 0.000 2.014 202 A HA 0.013 4.334 4.320 0.002 0.000 0.218 202 A C 2.207 179.805 177.584 0.023 0.000 1.163 202 A CA 1.461 53.514 52.037 0.026 0.000 0.652 202 A CB -0.097 18.919 19.000 0.027 0.000 0.808 202 A HN 0.943 nan 8.150 nan 0.000 0.449 203 L N -0.623 120.609 121.223 0.016 0.000 2.270 203 L HA -0.016 4.325 4.340 0.002 0.000 0.210 203 L C 2.017 178.893 176.870 0.010 0.000 1.104 203 L CA 1.901 56.748 54.840 0.012 0.000 0.804 203 L CB -0.357 41.706 42.059 0.007 0.000 0.937 203 L HN 0.478 nan 8.230 nan 0.000 0.450 204 Q N -0.588 119.219 119.800 0.010 0.000 2.391 204 Q HA 0.176 4.517 4.340 0.002 0.000 0.211 204 Q C -0.203 175.804 176.000 0.011 0.000 0.908 204 Q CA 0.332 56.139 55.803 0.008 0.000 0.920 204 Q CB 0.172 28.914 28.738 0.006 0.000 1.056 204 Q HN 0.528 nan 8.270 nan 0.000 0.523 205 N N 0.002 118.713 118.700 0.020 0.000 2.381 205 N HA 0.467 5.208 4.740 0.002 0.000 0.294 205 N C -1.264 174.268 175.510 0.037 0.000 1.216 205 N CA -0.651 52.415 53.050 0.026 0.000 0.803 205 N CB 1.888 40.396 38.487 0.036 0.000 1.372 205 N HN -0.070 nan 8.380 nan 0.000 0.500 206 I N 1.458 122.050 120.570 0.036 0.000 2.315 206 I HA 0.334 4.505 4.170 0.002 0.000 0.291 206 I C -0.600 175.593 176.117 0.126 0.000 1.006 206 I CA -0.364 60.967 61.300 0.052 0.000 1.265 206 I CB 0.533 38.510 38.000 -0.039 0.000 1.387 206 I HN 0.299 nan 8.210 nan 0.000 0.475 207 I N 8.707 129.384 120.570 0.178 0.000 2.382 207 I HA 0.333 4.504 4.170 0.002 0.000 0.286 207 I C -2.386 173.860 176.117 0.215 0.000 1.002 207 I CA -2.074 59.330 61.300 0.173 0.000 1.135 207 I CB 1.660 39.722 38.000 0.105 0.000 1.288 207 I HN 0.214 nan 8.210 nan 0.000 0.448 208 P HA 0.262 nan 4.420 nan 0.000 0.271 208 P C -0.912 176.347 177.300 -0.069 0.000 1.216 208 P CA -0.098 62.980 63.100 -0.037 0.000 0.776 208 P CB 0.997 32.682 31.700 -0.025 0.000 0.881 209 A N 1.943 124.670 122.820 -0.155 0.000 2.549 209 A HA 0.655 4.976 4.320 0.002 0.000 0.297 209 A C -0.419 177.086 177.584 -0.133 0.000 1.061 209 A CA -0.479 51.497 52.037 -0.101 0.000 0.690 209 A CB 1.108 20.069 19.000 -0.066 0.000 1.287 209 A HN 0.473 nan 8.150 nan 0.000 0.402 210 S N 0.235 115.876 115.700 -0.099 0.000 2.616 210 S HA 0.822 5.293 4.470 0.002 0.000 0.277 210 S C -0.058 174.492 174.600 -0.083 0.000 1.234 210 S CA -0.123 58.020 58.200 -0.095 0.000 1.028 210 S CB 1.602 64.755 63.200 -0.077 0.000 0.988 210 S HN 1.590 nan 8.310 nan 0.000 0.522 211 T N -0.200 114.309 114.554 -0.075 0.000 2.956 211 T HA 0.582 4.933 4.350 0.002 0.000 0.312 211 T C 0.622 175.292 174.700 -0.050 0.000 1.151 211 T CA -0.157 61.905 62.100 -0.063 0.000 1.024 211 T CB 1.112 69.945 68.868 -0.059 0.000 1.140 211 T HN 0.903 nan 8.240 nan 0.000 0.473 212 G N 1.522 110.296 108.800 -0.043 0.000 3.189 212 G HA2 0.415 4.376 3.960 0.002 0.000 0.225 212 G HA3 0.415 4.376 3.960 0.002 0.000 0.225 212 G C 1.479 176.360 174.900 -0.031 0.000 1.159 212 G CA 0.632 45.710 45.100 -0.036 0.000 0.763 212 G HN 0.977 nan 8.290 nan 0.000 0.549 213 A N 1.576 124.379 122.820 -0.029 0.000 1.873 213 A HA 0.072 4.393 4.320 0.002 0.000 0.218 213 A C 2.801 180.367 177.584 -0.029 0.000 1.193 213 A CA 2.439 54.462 52.037 -0.024 0.000 0.629 213 A CB -0.895 18.094 19.000 -0.019 0.000 0.826 213 A HN 0.798 nan 8.150 nan 0.000 0.447 214 A N -0.652 122.150 122.820 -0.030 0.000 1.940 214 A HA -0.195 4.126 4.320 0.002 0.000 0.219 214 A C 2.147 179.712 177.584 -0.032 0.000 1.176 214 A CA 2.139 54.158 52.037 -0.030 0.000 0.631 214 A CB -0.444 18.540 19.000 -0.027 0.000 0.814 214 A HN 0.588 nan 8.150 nan 0.000 0.446 215 K N -0.457 119.924 120.400 -0.032 0.000 2.217 215 K HA 0.062 4.383 4.320 0.002 0.000 0.202 215 K C 1.925 178.504 176.600 -0.035 0.000 1.051 215 K CA 0.918 57.186 56.287 -0.033 0.000 0.952 215 K CB -0.243 32.238 32.500 -0.031 0.000 0.736 215 K HN 0.372 nan 8.250 nan 0.000 0.453 216 A N 0.436 123.236 122.820 -0.033 0.000 2.066 216 A HA -0.031 4.290 4.320 0.002 0.000 0.218 216 A C 1.964 179.525 177.584 -0.039 0.000 1.157 216 A CA 0.877 52.894 52.037 -0.034 0.000 0.670 216 A CB -0.212 18.773 19.000 -0.024 0.000 0.804 216 A HN 0.149 nan 8.150 nan 0.000 0.453 217 V N -0.166 119.725 119.914 -0.038 0.000 2.759 217 V HA -0.147 3.974 4.120 0.002 0.000 0.256 217 V C 2.586 178.648 176.094 -0.054 0.000 1.080 217 V CA 1.619 63.894 62.300 -0.042 0.000 1.101 217 V CB -1.066 30.732 31.823 -0.042 0.000 0.698 217 V HN 0.608 nan 8.190 nan 0.000 0.477 218 G N -0.519 108.248 108.800 -0.055 0.000 2.598 218 G HA2 -0.159 3.802 3.960 0.002 0.000 0.215 218 G HA3 -0.159 3.802 3.960 0.002 0.000 0.215 218 G C 1.609 176.474 174.900 -0.058 0.000 1.131 218 G CA 0.364 45.428 45.100 -0.060 0.000 0.785 218 G HN 0.409 nan 8.290 nan 0.000 0.539 219 K N -0.043 120.321 120.400 -0.060 0.000 2.202 219 K HA 0.108 4.429 4.320 0.002 0.000 0.201 219 K C 2.550 179.096 176.600 -0.089 0.000 1.051 219 K CA 0.871 57.114 56.287 -0.074 0.000 0.977 219 K CB -0.053 32.399 32.500 -0.080 0.000 0.792 219 K HN 0.269 nan 8.250 nan 0.000 0.469 220 V N -1.716 118.151 119.914 -0.078 0.000 3.052 220 V HA 0.286 4.407 4.120 0.002 0.000 0.254 220 V C 0.727 176.796 176.094 -0.041 0.000 1.100 220 V CA 0.647 62.905 62.300 -0.071 0.000 1.112 220 V CB -0.220 31.576 31.823 -0.046 0.000 0.738 220 V HN 0.041 nan 8.190 nan 0.000 0.469 221 I N 0.982 121.525 120.570 -0.045 0.000 2.782 221 I HA 0.336 4.507 4.170 0.002 0.000 0.279 221 I C -1.914 174.168 176.117 -0.058 0.000 1.247 221 I CA -1.686 59.589 61.300 -0.041 0.000 1.062 221 I CB 1.685 39.655 38.000 -0.050 0.000 1.421 221 I HN 0.041 nan 8.210 nan 0.000 0.558 222 P HA -0.240 nan 4.420 nan 0.000 0.218 222 P C 1.198 178.473 177.300 -0.043 0.000 1.152 222 P CA 1.617 64.693 63.100 -0.039 0.000 0.857 222 P CB 0.254 31.939 31.700 -0.024 0.000 0.787 223 E N -0.998 119.179 120.200 -0.039 0.000 2.204 223 E HA -0.121 4.230 4.350 0.002 0.000 0.195 223 E C 1.558 178.076 176.600 -0.137 0.000 0.990 223 E CA 0.750 57.129 56.400 -0.035 0.000 0.821 223 E CB -0.419 29.329 29.700 0.081 0.000 0.750 223 E HN 0.325 nan 8.360 nan 0.000 0.477 224 L N 1.000 122.099 121.223 -0.207 0.000 2.592 224 L HA 0.057 4.398 4.340 0.002 0.000 0.227 224 L C 0.965 177.769 176.870 -0.109 0.000 1.127 224 L CA -0.372 54.339 54.840 -0.217 0.000 0.884 224 L CB -0.274 41.635 42.059 -0.249 0.000 1.065 224 L HN 0.063 nan 8.230 nan 0.000 0.457 225 N N 1.589 120.241 118.700 -0.080 0.000 2.411 225 N HA -0.054 4.687 4.740 0.002 0.000 0.265 225 N C 1.157 176.642 175.510 -0.041 0.000 1.266 225 N CA 1.424 54.442 53.050 -0.054 0.000 0.889 225 N CB 0.906 39.367 38.487 -0.043 0.000 1.069 225 N HN 0.379 nan 8.380 nan 0.000 0.476 226 G N 3.623 112.401 108.800 -0.036 0.000 2.179 226 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 226 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 226 G C 0.739 175.626 174.900 -0.022 0.000 0.977 226 G CA 0.504 45.588 45.100 -0.026 0.000 0.641 226 G HN 0.680 nan 8.290 nan 0.000 0.533 227 K N -0.492 119.891 120.400 -0.029 0.000 2.358 227 K HA 0.527 4.848 4.320 0.002 0.000 0.197 227 K C 0.543 177.136 176.600 -0.012 0.000 1.025 227 K CA 0.138 56.414 56.287 -0.018 0.000 1.104 227 K CB 0.658 33.143 32.500 -0.025 0.000 0.855 227 K HN 0.376 nan 8.250 nan 0.000 0.531 228 L N -0.353 120.858 121.223 -0.021 0.000 2.393 228 L HA 0.496 4.837 4.340 0.002 0.000 0.260 228 L C -0.454 176.406 176.870 -0.017 0.000 1.002 228 L CA -0.737 54.094 54.840 -0.015 0.000 0.818 228 L CB 2.508 44.552 42.059 -0.025 0.000 1.369 228 L HN -0.166 nan 8.230 nan 0.000 0.412 229 T N 0.051 114.597 114.554 -0.013 0.000 2.722 229 T HA 0.727 5.078 4.350 0.002 0.000 0.314 229 T C -1.137 173.552 174.700 -0.019 0.000 1.675 229 T CA 0.226 62.315 62.100 -0.019 0.000 1.003 229 T CB 1.866 70.723 68.868 -0.019 0.000 1.602 229 T HN 1.044 nan 8.240 nan 0.000 0.496 230 G N 0.950 109.731 108.800 -0.031 0.000 2.427 230 G HA2 0.629 4.590 3.960 0.002 0.000 0.306 230 G HA3 0.629 4.590 3.960 0.002 0.000 0.306 230 G C -1.566 173.296 174.900 -0.063 0.000 1.280 230 G CA -0.071 45.007 45.100 -0.038 0.000 0.837 230 G HN 1.156 nan 8.290 nan 0.000 0.482 231 M N -1.624 117.923 119.600 -0.087 0.000 3.213 231 M HA 0.961 5.442 4.480 0.002 0.000 0.278 231 M C -0.528 175.675 176.300 -0.162 0.000 1.332 231 M CA -0.700 54.516 55.300 -0.140 0.000 0.810 231 M CB 1.345 33.825 32.600 -0.199 0.000 1.676 231 M HN 1.879 nan 8.290 nan 0.000 0.463 232 A N -0.036 122.648 122.820 -0.226 0.000 2.485 232 A HA 0.945 5.266 4.320 0.002 0.000 0.292 232 A C -1.961 175.433 177.584 -0.317 0.000 1.147 232 A CA -0.572 51.364 52.037 -0.169 0.000 0.750 232 A CB 1.353 20.320 19.000 -0.056 0.000 1.331 232 A HN 0.688 nan 8.150 nan 0.000 0.419 233 F N 0.833 120.806 119.950 0.039 0.000 2.536 233 F HA 0.513 5.041 4.527 0.002 0.000 0.322 233 F C 0.289 176.124 175.800 0.058 0.000 1.144 233 F CA -0.545 57.477 58.000 0.036 0.000 0.924 233 F CB 1.970 40.986 39.000 0.028 0.000 1.181 233 F HN 0.389 nan 8.300 nan 0.000 0.438 234 R N 2.923 123.568 120.500 0.242 0.000 2.254 234 R HA 0.633 4.974 4.340 0.002 0.000 0.318 234 R C -0.711 175.678 176.300 0.147 0.000 1.031 234 R CA -0.508 55.696 56.100 0.173 0.000 0.905 234 R CB 1.292 31.659 30.300 0.112 0.000 1.050 234 R HN 0.516 nan 8.270 nan 0.000 0.456 235 V N 0.383 120.367 119.914 0.117 0.000 2.960 235 V HA 0.618 4.739 4.120 0.002 0.000 0.315 235 V C -2.199 173.927 176.094 0.053 0.000 1.087 235 V CA -2.500 59.842 62.300 0.069 0.000 0.982 235 V CB 2.225 34.076 31.823 0.047 0.000 1.039 235 V HN 0.558 nan 8.190 nan 0.000 0.437 236 P HA 0.170 nan 4.420 nan 0.000 0.238 236 P C -0.051 177.258 177.300 0.016 0.000 1.729 236 P CA 0.510 63.624 63.100 0.024 0.000 1.055 236 P CB -0.879 30.831 31.700 0.016 0.000 1.980 237 T N -2.880 111.684 114.554 0.017 0.000 2.900 237 T HA 0.601 4.952 4.350 0.002 0.000 0.295 237 T C 1.082 175.780 174.700 -0.005 0.000 1.044 237 T CA -0.636 61.465 62.100 0.002 0.000 0.995 237 T CB 1.994 70.865 68.868 0.005 0.000 1.072 237 T HN -0.030 nan 8.240 nan 0.000 0.473 238 A N 1.744 124.551 122.820 -0.022 0.000 2.014 238 A HA 0.302 4.623 4.320 0.002 0.000 0.218 238 A C 0.899 178.458 177.584 -0.041 0.000 1.163 238 A CA 0.938 52.957 52.037 -0.030 0.000 0.652 238 A CB -0.754 18.215 19.000 -0.050 0.000 0.808 238 A HN 0.920 nan 8.150 nan 0.000 0.449 239 N N -3.553 115.114 118.700 -0.056 0.000 3.127 239 N HA 0.399 5.140 4.740 0.002 0.000 0.239 239 N C -1.572 173.894 175.510 -0.074 0.000 1.407 239 N CA 0.457 53.467 53.050 -0.067 0.000 0.891 239 N CB 1.318 39.758 38.487 -0.078 0.000 1.447 239 N HN 0.456 nan 8.380 nan 0.000 0.507 240 V N 0.161 120.009 119.914 -0.111 0.000 3.345 240 V HA -0.073 4.048 4.120 0.002 0.000 0.481 240 V C -0.860 175.103 176.094 -0.218 0.000 0.682 240 V CA 0.326 62.562 62.300 -0.105 0.000 2.024 240 V CB -1.275 30.574 31.823 0.043 0.000 2.475 240 V HN 0.800 nan 8.190 nan 0.000 0.501 241 S N 2.497 117.922 115.700 -0.459 0.000 2.667 241 S HA 0.916 5.387 4.470 0.002 0.000 0.292 241 S C -0.609 173.826 174.600 -0.275 0.000 1.126 241 S CA -0.311 57.569 58.200 -0.534 0.000 0.881 241 S CB 2.570 65.099 63.200 -1.118 0.000 1.132 241 S HN 1.547 nan 8.310 nan 0.000 0.492 242 V N 1.477 121.312 119.914 -0.131 0.000 2.841 242 V HA 0.690 4.811 4.120 0.002 0.000 0.310 242 V C -1.366 174.702 176.094 -0.043 0.000 1.090 242 V CA -0.467 61.689 62.300 -0.239 0.000 0.930 242 V CB 1.922 33.197 31.823 -0.914 0.000 1.014 242 V HN 0.688 nan 8.190 nan 0.000 0.425 243 V N 5.493 125.366 119.914 -0.069 0.000 2.483 243 V HA 0.510 4.631 4.120 0.002 0.000 0.295 243 V C -0.432 175.582 176.094 -0.133 0.000 1.035 243 V CA -0.418 61.847 62.300 -0.058 0.000 0.896 243 V CB 1.785 33.552 31.823 -0.093 0.000 0.986 243 V HN 0.933 nan 8.190 nan 0.000 0.447 244 D N 4.925 125.276 120.400 -0.081 0.000 2.461 244 D HA 0.257 4.898 4.640 0.002 0.000 0.240 244 D C -1.144 175.129 176.300 -0.045 0.000 1.094 244 D CA -0.452 53.498 54.000 -0.082 0.000 0.868 244 D CB 1.747 42.508 40.800 -0.065 0.000 1.062 244 D HN 0.360 nan 8.370 nan 0.000 0.530 245 L N 3.754 124.956 121.223 -0.035 0.000 2.265 245 L HA 0.440 4.781 4.340 0.002 0.000 0.289 245 L C -0.720 176.135 176.870 -0.024 0.000 1.033 245 L CA -0.039 54.794 54.840 -0.012 0.000 0.814 245 L CB 1.557 43.626 42.059 0.017 0.000 1.203 245 L HN 0.173 nan 8.230 nan 0.000 0.423 246 T N 5.200 119.733 114.554 -0.036 0.000 2.756 246 T HA 0.595 4.946 4.350 0.002 0.000 0.290 246 T C -0.536 174.155 174.700 -0.015 0.000 0.985 246 T CA -0.370 61.670 62.100 -0.099 0.000 0.955 246 T CB 0.219 69.015 68.868 -0.119 0.000 0.930 246 T HN 0.830 nan 8.240 nan 0.000 0.451 247 C N 2.539 121.835 119.300 -0.006 0.000 3.090 247 C HA 0.759 5.220 4.460 0.002 0.000 0.305 247 C C -0.586 174.551 174.990 0.245 0.000 1.292 247 C CA -1.506 57.589 59.018 0.129 0.000 1.482 247 C CB 1.223 29.028 27.740 0.109 0.000 1.897 247 C HN 0.843 nan 8.230 nan 0.000 0.469 248 R N 1.157 121.828 120.500 0.285 0.000 2.265 248 R HA 0.693 5.034 4.340 0.002 0.000 0.319 248 R C -0.800 175.626 176.300 0.210 0.000 1.006 248 R CA -0.347 55.930 56.100 0.294 0.000 0.880 248 R CB 1.009 31.425 30.300 0.193 0.000 1.077 248 R HN 0.663 nan 8.270 nan 0.000 0.454 249 L N 2.043 123.404 121.223 0.229 0.000 2.357 249 L HA 0.224 4.565 4.340 0.002 0.000 0.273 249 L C 1.561 178.545 176.870 0.189 0.000 1.080 249 L CA -0.215 54.758 54.840 0.222 0.000 0.803 249 L CB 1.377 43.561 42.059 0.208 0.000 1.174 249 L HN 0.728 nan 8.230 nan 0.000 0.443 250 E N 1.423 121.723 120.200 0.166 0.000 2.033 250 E HA -0.008 4.343 4.350 0.002 0.000 0.189 250 E C -0.013 176.662 176.600 0.125 0.000 0.979 250 E CA 0.822 57.277 56.400 0.092 0.000 0.802 250 E CB 0.458 30.206 29.700 0.081 0.000 0.763 250 E HN 0.459 nan 8.360 nan 0.000 0.449 251 K N 2.219 122.743 120.400 0.206 0.000 2.156 251 K HA 0.274 4.595 4.320 0.002 0.000 0.271 251 K C -2.446 174.325 176.600 0.285 0.000 0.995 251 K CA -2.132 54.297 56.287 0.236 0.000 0.890 251 K CB 1.469 34.102 32.500 0.221 0.000 1.073 251 K HN 0.086 nan 8.250 nan 0.000 0.454 252 P HA -0.003 nan 4.420 nan 0.000 0.267 252 P C -1.176 176.071 177.300 -0.088 0.000 1.200 252 P CA -0.150 62.939 63.100 -0.018 0.000 0.772 252 P CB 0.800 32.470 31.700 -0.051 0.000 0.855 253 A N 2.071 124.737 122.820 -0.256 0.000 2.500 253 A HA 0.349 4.670 4.320 0.002 0.000 0.288 253 A C -0.367 177.047 177.584 -0.283 0.000 1.045 253 A CA -0.824 50.985 52.037 -0.380 0.000 0.830 253 A CB 0.907 19.222 19.000 -1.141 0.000 1.337 253 A HN 0.306 nan 8.150 nan 0.000 0.400 254 K N 1.429 121.738 120.400 -0.150 0.000 2.380 254 K HA 0.052 4.373 4.320 0.002 0.000 0.267 254 K C 0.765 177.346 176.600 -0.031 0.000 0.990 254 K CA -0.154 56.099 56.287 -0.056 0.000 0.946 254 K CB 0.381 32.875 32.500 -0.010 0.000 0.937 254 K HN 0.758 nan 8.250 nan 0.000 0.491 255 Y N 1.900 122.161 120.300 -0.065 0.000 2.151 255 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 255 Y C 1.364 177.280 175.900 0.026 0.000 1.166 255 Y CA 2.081 60.172 58.100 -0.016 0.000 1.163 255 Y CB -0.044 38.427 38.460 0.019 0.000 0.974 255 Y HN 0.685 nan 8.280 nan 0.000 0.511 256 D N -0.310 120.142 120.400 0.087 0.000 2.263 256 D HA -0.155 4.486 4.640 0.002 0.000 0.208 256 D C 1.606 177.897 176.300 -0.016 0.000 0.971 256 D CA 1.461 55.486 54.000 0.041 0.000 0.867 256 D CB -0.156 40.690 40.800 0.075 0.000 0.929 256 D HN 0.433 nan 8.370 nan 0.000 0.492 257 D N -0.370 120.013 120.400 -0.030 0.000 2.162 257 D HA -0.011 4.630 4.640 0.002 0.000 0.203 257 D C 2.182 178.507 176.300 0.041 0.000 0.967 257 D CA 0.350 54.360 54.000 0.017 0.000 0.840 257 D CB 0.044 40.869 40.800 0.041 0.000 0.972 257 D HN 0.300 nan 8.370 nan 0.000 0.482 258 I N 0.958 121.465 120.570 -0.106 0.000 2.252 258 I HA -0.223 3.948 4.170 0.002 0.000 0.245 258 I C 2.256 178.234 176.117 -0.231 0.000 1.102 258 I CA 1.010 62.236 61.300 -0.123 0.000 1.385 258 I CB -0.097 37.723 38.000 -0.300 0.000 1.064 258 I HN -0.108 nan 8.210 nan 0.000 0.414 259 K N 0.831 121.094 120.400 -0.229 0.000 2.057 259 K HA -0.222 4.099 4.320 0.002 0.000 0.207 259 K C 2.175 178.679 176.600 -0.160 0.000 1.049 259 K CA 1.381 57.626 56.287 -0.069 0.000 0.931 259 K CB -0.103 32.460 32.500 0.106 0.000 0.714 259 K HN 0.004 nan 8.250 nan 0.000 0.440 260 K N 0.824 121.152 120.400 -0.121 0.000 2.026 260 K HA -0.110 4.211 4.320 0.002 0.000 0.208 260 K C 1.882 178.375 176.600 -0.177 0.000 1.048 260 K CA 1.032 57.234 56.287 -0.141 0.000 0.929 260 K CB -0.297 32.167 32.500 -0.060 0.000 0.713 260 K HN -0.097 nan 8.250 nan 0.000 0.439 261 V N -0.164 119.679 119.914 -0.119 0.000 2.343 261 V HA -0.216 3.905 4.120 0.002 0.000 0.247 261 V C 2.085 178.065 176.094 -0.190 0.000 1.051 261 V CA 1.676 63.899 62.300 -0.128 0.000 1.036 261 V CB -0.113 31.674 31.823 -0.061 0.000 0.654 261 V HN 0.151 nan 8.190 nan 0.000 0.451 262 V N -0.244 119.512 119.914 -0.264 0.000 2.358 262 V HA -0.259 3.862 4.120 0.002 0.000 0.246 262 V C 2.351 178.284 176.094 -0.268 0.000 1.047 262 V CA 2.255 64.383 62.300 -0.287 0.000 1.035 262 V CB -0.676 30.821 31.823 -0.544 0.000 0.658 262 V HN 0.549 nan 8.190 nan 0.000 0.452 263 K N -0.093 119.992 120.400 -0.526 0.000 2.057 263 K HA -0.235 4.086 4.320 0.002 0.000 0.207 263 K C 2.268 178.686 176.600 -0.303 0.000 1.049 263 K CA 1.705 57.576 56.287 -0.693 0.000 0.931 263 K CB -0.123 31.719 32.500 -1.097 0.000 0.714 263 K HN 0.534 nan 8.250 nan 0.000 0.440 264 Q N -0.316 119.343 119.800 -0.234 0.000 2.084 264 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 264 Q C 2.129 178.073 176.000 -0.093 0.000 0.978 264 Q CA 1.436 57.157 55.803 -0.137 0.000 0.844 264 Q CB -0.156 28.512 28.738 -0.118 0.000 0.898 264 Q HN 0.415 nan 8.270 nan 0.000 0.426 265 A N 1.190 123.952 122.820 -0.097 0.000 1.972 265 A HA -0.190 4.131 4.320 0.002 0.000 0.219 265 A C 2.238 179.815 177.584 -0.013 0.000 1.169 265 A CA 1.771 53.776 52.037 -0.053 0.000 0.635 265 A CB -0.537 18.428 19.000 -0.058 0.000 0.810 265 A HN 0.451 nan 8.150 nan 0.000 0.446 266 S N -0.432 115.263 115.700 -0.009 0.000 2.461 266 S HA -0.045 4.426 4.470 0.002 0.000 0.228 266 S C 1.333 175.966 174.600 0.055 0.000 1.005 266 S CA 1.046 59.278 58.200 0.053 0.000 0.942 266 S CB -0.263 62.996 63.200 0.097 0.000 0.776 266 S HN 0.682 nan 8.310 nan 0.000 0.514 267 E N 0.830 121.038 120.200 0.012 0.000 2.447 267 E HA 0.226 4.577 4.350 0.002 0.000 0.195 267 E C 1.409 178.019 176.600 0.016 0.000 1.028 267 E CA 0.318 56.729 56.400 0.019 0.000 0.876 267 E CB 0.253 29.949 29.700 -0.008 0.000 0.885 267 E HN 0.654 nan 8.360 nan 0.000 0.500 268 G N 1.945 110.750 108.800 0.008 0.000 3.374 268 G HA2 0.042 4.003 3.960 0.002 0.000 0.200 268 G HA3 0.042 4.003 3.960 0.002 0.000 0.200 268 G C -1.351 173.561 174.900 0.020 0.000 1.801 268 G CA -0.252 44.853 45.100 0.008 0.000 0.842 268 G HN -0.057 nan 8.290 nan 0.000 0.688 269 P HA -0.057 nan 4.420 nan 0.000 0.215 269 P C 1.631 178.954 177.300 0.039 0.000 1.157 269 P CA 1.143 64.260 63.100 0.028 0.000 0.874 269 P CB 0.035 31.748 31.700 0.021 0.000 0.790 270 L N -1.023 120.225 121.223 0.040 0.000 2.627 270 L HA 0.113 4.454 4.340 0.002 0.000 0.233 270 L C 1.443 178.364 176.870 0.086 0.000 1.144 270 L CA -0.197 54.677 54.840 0.057 0.000 0.892 270 L CB -0.674 41.419 42.059 0.056 0.000 1.039 270 L HN -0.024 nan 8.230 nan 0.000 0.442 271 K N 1.080 121.527 120.400 0.079 0.000 2.473 271 K HA 0.043 4.364 4.320 0.002 0.000 0.277 271 K C 1.190 177.857 176.600 0.111 0.000 1.052 271 K CA 1.009 57.361 56.287 0.110 0.000 1.114 271 K CB 0.159 32.706 32.500 0.078 0.000 0.869 271 K HN 0.298 nan 8.250 nan 0.000 0.481 272 G N 3.652 112.566 108.800 0.190 0.000 2.241 272 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 272 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 272 G C 0.551 175.488 174.900 0.062 0.000 0.998 272 G CA 0.192 45.312 45.100 0.034 0.000 0.621 272 G HN 0.534 nan 8.290 nan 0.000 0.519 273 I N -0.553 120.126 120.570 0.182 0.000 3.196 273 I HA 0.424 4.595 4.170 0.002 0.000 0.248 273 I C 1.002 177.279 176.117 0.266 0.000 1.105 273 I CA 0.298 61.696 61.300 0.164 0.000 1.482 273 I CB -0.897 37.147 38.000 0.074 0.000 1.400 273 I HN 0.233 nan 8.210 nan 0.000 0.464 274 L N 1.678 123.028 121.223 0.212 0.000 2.282 274 L HA 0.716 5.057 4.340 0.002 0.000 0.288 274 L C 0.109 177.059 176.870 0.133 0.000 1.033 274 L CA -0.025 54.912 54.840 0.163 0.000 0.807 274 L CB 0.978 43.103 42.059 0.109 0.000 1.209 274 L HN 0.157 nan 8.230 nan 0.000 0.423 275 G N 3.408 112.211 108.800 0.004 0.000 2.552 275 G HA2 0.480 4.441 3.960 0.002 0.000 0.324 275 G HA3 0.480 4.441 3.960 0.002 0.000 0.324 275 G C -2.089 172.906 174.900 0.160 0.000 1.217 275 G CA -0.386 44.627 45.100 -0.145 0.000 0.989 275 G HN 0.640 nan 8.290 nan 0.000 0.490 276 Y N -0.551 119.786 120.300 0.063 0.000 2.441 276 Y HA 0.611 5.161 4.550 0.001 0.000 0.334 276 Y C -0.596 175.411 175.900 0.178 0.000 1.061 276 Y CA -0.663 57.543 58.100 0.177 0.000 1.032 276 Y CB 2.436 40.973 38.460 0.129 0.000 1.266 276 Y HN 0.792 nan 8.280 nan 0.000 0.441 277 T N 4.183 118.501 114.554 -0.394 0.000 2.894 277 T HA 0.372 4.723 4.350 0.002 0.000 0.309 277 T C -0.613 173.851 174.700 -0.393 0.000 1.208 277 T CA -0.449 61.514 62.100 -0.228 0.000 1.016 277 T CB 1.631 70.548 68.868 0.081 0.000 1.192 277 T HN 0.851 nan 8.240 nan 0.000 0.491 278 E N 1.149 121.183 120.200 -0.276 0.000 2.630 278 E HA 0.134 4.485 4.350 0.002 0.000 0.218 278 E C -0.123 176.378 176.600 -0.167 0.000 0.977 278 E CA -0.454 55.825 56.400 -0.200 0.000 1.038 278 E CB 0.383 30.006 29.700 -0.129 0.000 1.051 278 E HN 0.555 nan 8.360 nan 0.000 0.487 279 H N 1.540 120.593 119.070 -0.028 0.000 2.615 279 H HA 0.116 4.673 4.556 0.001 0.000 0.363 279 H C 0.631 175.940 175.328 -0.032 0.000 1.148 279 H CA 0.303 56.331 56.048 -0.032 0.000 1.401 279 H CB 0.773 30.500 29.762 -0.060 0.000 1.461 279 H HN 0.022 nan 8.280 nan 0.000 0.588 280 Q N 2.567 122.433 119.800 0.110 0.000 3.159 280 Q HA 0.099 4.440 4.340 0.002 0.000 0.280 280 Q C 0.254 176.248 176.000 -0.009 0.000 1.403 280 Q CA -0.223 55.606 55.803 0.044 0.000 0.957 280 Q CB -0.767 27.988 28.738 0.028 0.000 1.729 280 Q HN 0.353 nan 8.270 nan 0.000 0.551 281 V N -1.132 118.767 119.914 -0.023 0.000 2.953 281 V HA 0.678 4.799 4.120 0.002 0.000 0.304 281 V C 0.489 176.457 176.094 -0.209 0.000 1.073 281 V CA -0.780 61.413 62.300 -0.177 0.000 1.064 281 V CB 1.394 33.054 31.823 -0.273 0.000 1.047 281 V HN 0.205 nan 8.190 nan 0.000 0.478 282 V N -0.159 119.529 119.914 -0.377 0.000 3.130 282 V HA 0.635 4.756 4.120 0.002 0.000 0.310 282 V C 1.367 177.084 176.094 -0.629 0.000 1.158 282 V CA 0.037 62.114 62.300 -0.372 0.000 1.029 282 V CB 0.847 32.571 31.823 -0.166 0.000 1.057 282 V HN 1.361 nan 8.190 nan 0.000 0.436 283 S N 1.307 116.692 115.700 -0.526 0.000 2.378 283 S HA -0.274 4.197 4.470 0.002 0.000 0.229 283 S C 1.933 176.440 174.600 -0.154 0.000 1.052 283 S CA 2.545 60.569 58.200 -0.293 0.000 1.084 283 S CB -1.308 61.950 63.200 0.098 0.000 0.950 283 S HN 2.101 nan 8.310 nan 0.000 0.440 284 S N 1.568 117.173 115.700 -0.158 0.000 2.500 284 S HA -0.082 4.389 4.470 0.002 0.000 0.239 284 S C 1.170 175.635 174.600 -0.225 0.000 0.989 284 S CA 1.016 59.129 58.200 -0.146 0.000 0.951 284 S CB -0.659 62.465 63.200 -0.126 0.000 0.759 284 S HN 0.532 nan 8.310 nan 0.000 0.523 285 D N 0.456 120.628 120.400 -0.379 0.000 2.378 285 D HA 0.073 4.714 4.640 0.002 0.000 0.227 285 D C 0.069 175.919 176.300 -0.751 0.000 1.012 285 D CA 0.593 54.252 54.000 -0.567 0.000 0.905 285 D CB -0.191 40.168 40.800 -0.735 0.000 0.895 285 D HN 0.529 nan 8.370 nan 0.000 0.532 286 F N 0.247 120.074 119.950 -0.205 0.000 2.654 286 F HA 0.164 4.692 4.527 0.002 0.000 0.303 286 F C 0.834 176.601 175.800 -0.056 0.000 1.099 286 F CA -0.748 57.191 58.000 -0.102 0.000 1.270 286 F CB -0.017 38.940 39.000 -0.071 0.000 1.024 286 F HN -0.314 nan 8.300 nan 0.000 0.548 287 N N 0.955 119.650 118.700 -0.009 0.000 2.447 287 N HA -0.041 4.700 4.740 0.002 0.000 0.263 287 N C 0.753 176.204 175.510 -0.099 0.000 1.226 287 N CA 0.758 53.781 53.050 -0.044 0.000 0.906 287 N CB 0.660 39.081 38.487 -0.109 0.000 1.060 287 N HN 0.108 nan 8.380 nan 0.000 0.468 288 S N 0.121 115.722 115.700 -0.165 0.000 3.561 288 S HA -0.183 4.288 4.470 0.002 0.000 0.318 288 S C -0.143 174.329 174.600 -0.214 0.000 1.181 288 S CA 0.551 58.343 58.200 -0.680 0.000 0.916 288 S CB -1.089 61.676 63.200 -0.724 0.000 0.966 288 S HN 0.743 nan 8.310 nan 0.000 0.550 289 D N 1.835 122.288 120.400 0.088 0.000 2.277 289 D HA 0.309 4.950 4.640 0.002 0.000 0.249 289 D C 1.366 177.862 176.300 0.326 0.000 1.134 289 D CA 0.540 54.685 54.000 0.242 0.000 0.863 289 D CB 1.300 42.332 40.800 0.387 0.000 1.143 289 D HN 0.360 nan 8.370 nan 0.000 0.458 290 T N 0.508 115.217 114.554 0.259 0.000 3.148 290 T HA -0.016 4.335 4.350 0.002 0.000 0.253 290 T C 1.026 175.778 174.700 0.088 0.000 1.134 290 T CA 0.173 62.383 62.100 0.183 0.000 1.051 290 T CB -0.204 68.711 68.868 0.079 0.000 0.959 290 T HN 0.376 nan 8.240 nan 0.000 0.525 291 H N 1.296 120.485 119.070 0.197 0.000 2.771 291 H HA 0.243 4.800 4.556 0.002 0.000 0.364 291 H C 0.983 176.413 175.328 0.170 0.000 1.133 291 H CA 0.158 56.307 56.048 0.168 0.000 1.423 291 H CB 1.316 31.193 29.762 0.191 0.000 1.425 291 H HN 0.218 nan 8.280 nan 0.000 0.606 292 S N 0.691 116.546 115.700 0.259 0.000 2.470 292 S HA -0.009 4.462 4.470 0.002 0.000 0.225 292 S C 0.734 175.437 174.600 0.172 0.000 1.006 292 S CA 0.307 58.622 58.200 0.193 0.000 0.934 292 S CB 0.350 63.618 63.200 0.114 0.000 0.778 292 S HN 0.595 nan 8.310 nan 0.000 0.517 293 S N 0.293 116.102 115.700 0.181 0.000 2.560 293 S HA 0.458 4.929 4.470 0.002 0.000 0.283 293 S C -1.590 173.073 174.600 0.106 0.000 1.141 293 S CA -0.551 57.713 58.200 0.108 0.000 0.902 293 S CB 1.540 64.763 63.200 0.039 0.000 1.104 293 S HN 0.014 nan 8.310 nan 0.000 0.454 294 T N 4.469 119.058 114.554 0.058 0.000 2.906 294 T HA 0.376 4.727 4.350 0.002 0.000 0.302 294 T C -0.800 173.980 174.700 0.133 0.000 1.002 294 T CA -0.289 61.848 62.100 0.062 0.000 0.988 294 T CB 0.353 69.224 68.868 0.005 0.000 0.972 294 T HN 0.530 nan 8.240 nan 0.000 0.447 295 F N 3.872 123.851 119.950 0.049 0.000 2.578 295 F HA 0.211 4.739 4.527 0.001 0.000 0.381 295 F C 0.560 176.371 175.800 0.019 0.000 1.069 295 F CA -0.372 57.654 58.000 0.043 0.000 1.231 295 F CB 0.444 39.506 39.000 0.104 0.000 1.086 295 F HN 0.397 nan 8.300 nan 0.000 0.564 296 D N 5.861 125.925 120.400 -0.560 0.000 2.467 296 D HA 0.300 4.941 4.640 0.002 0.000 0.220 296 D C 0.716 176.659 176.300 -0.594 0.000 1.103 296 D CA 0.160 53.976 54.000 -0.307 0.000 0.886 296 D CB 1.419 42.257 40.800 0.063 0.000 1.025 296 D HN 0.720 nan 8.370 nan 0.000 0.514 297 A N 3.299 125.864 122.820 -0.424 0.000 1.865 297 A HA -0.092 4.229 4.320 0.002 0.000 0.217 297 A C 2.012 179.645 177.584 0.082 0.000 1.191 297 A CA 1.851 53.836 52.037 -0.087 0.000 0.623 297 A CB -0.862 18.160 19.000 0.037 0.000 0.826 297 A HN 0.588 nan 8.150 nan 0.000 0.444 298 G N -1.219 107.592 108.800 0.018 0.000 2.471 298 G HA2 0.116 4.077 3.960 0.002 0.000 0.219 298 G HA3 0.116 4.077 3.960 0.002 0.000 0.219 298 G C 1.465 176.364 174.900 -0.001 0.000 1.125 298 G CA 1.234 46.353 45.100 0.032 0.000 0.775 298 G HN 0.828 nan 8.290 nan 0.000 0.548 299 A N 0.279 123.088 122.820 -0.017 0.000 2.081 299 A HA 0.511 4.832 4.320 0.002 0.000 0.214 299 A C 1.726 179.257 177.584 -0.088 0.000 1.158 299 A CA 0.922 52.940 52.037 -0.032 0.000 0.724 299 A CB -0.330 18.676 19.000 0.010 0.000 0.826 299 A HN 0.508 nan 8.150 nan 0.000 0.463 300 G N -0.892 107.857 108.800 -0.084 0.000 2.651 300 G HA2 0.466 4.427 3.960 0.002 0.000 0.260 300 G HA3 0.466 4.427 3.960 0.002 0.000 0.260 300 G C -0.477 174.267 174.900 -0.260 0.000 1.216 300 G CA -0.074 44.986 45.100 -0.066 0.000 0.913 300 G HN 0.559 nan 8.290 nan 0.000 0.535 301 I N -1.009 119.400 120.570 -0.268 0.000 2.787 301 I HA 0.586 4.757 4.170 0.002 0.000 0.294 301 I C -0.794 175.174 176.117 -0.250 0.000 1.365 301 I CA -0.961 60.118 61.300 -0.368 0.000 1.029 301 I CB 1.997 39.865 38.000 -0.221 0.000 1.313 301 I HN 0.746 nan 8.210 nan 0.000 0.431 302 A N 5.622 128.294 122.820 -0.247 0.000 2.342 302 A HA 0.570 4.891 4.320 0.002 0.000 0.323 302 A C -0.247 177.300 177.584 -0.061 0.000 1.125 302 A CA -0.522 51.458 52.037 -0.094 0.000 0.785 302 A CB 1.634 20.634 19.000 0.001 0.000 1.221 302 A HN 0.808 nan 8.150 nan 0.000 0.463 303 L N 2.121 123.339 121.223 -0.007 0.000 2.168 303 L HA 0.207 4.548 4.340 0.002 0.000 0.203 303 L C 0.811 177.723 176.870 0.070 0.000 1.078 303 L CA 1.825 56.702 54.840 0.062 0.000 0.780 303 L CB -0.373 41.808 42.059 0.203 0.000 0.939 303 L HN 0.942 nan 8.230 nan 0.000 0.451 304 N N -3.377 115.377 118.700 0.089 0.000 3.364 304 N HA 0.054 4.795 4.740 0.002 0.000 0.294 304 N C -0.745 174.759 175.510 -0.010 0.000 1.562 304 N CA -0.364 52.711 53.050 0.042 0.000 0.862 304 N CB 0.138 38.664 38.487 0.066 0.000 1.691 304 N HN -0.224 nan 8.380 nan 0.000 0.572 305 D N -0.655 119.665 120.400 -0.134 0.000 2.378 305 D HA -0.032 4.609 4.640 0.002 0.000 0.227 305 D C 0.374 176.450 176.300 -0.374 0.000 1.012 305 D CA 1.073 54.902 54.000 -0.285 0.000 0.905 305 D CB -0.119 40.442 40.800 -0.399 0.000 0.895 305 D HN 0.409 nan 8.370 nan 0.000 0.532 306 H N -1.871 117.242 119.070 0.072 0.000 3.440 306 H HA 0.133 4.691 4.556 0.002 0.000 0.259 306 H C -0.412 175.044 175.328 0.214 0.000 1.120 306 H CA -0.237 55.870 56.048 0.098 0.000 1.191 306 H CB 0.864 30.674 29.762 0.080 0.000 1.537 306 H HN -0.012 nan 8.280 nan 0.000 0.547 307 F N 2.077 122.086 119.950 0.098 0.000 2.496 307 F HA 0.510 5.038 4.527 0.002 0.000 0.341 307 F C -0.831 174.999 175.800 0.050 0.000 1.134 307 F CA -1.338 56.705 58.000 0.072 0.000 0.968 307 F CB 1.115 40.153 39.000 0.063 0.000 1.205 307 F HN -0.244 nan 8.300 nan 0.000 0.436 308 V N 5.923 125.736 119.914 -0.170 0.000 3.114 308 V HA 0.549 4.670 4.120 0.002 0.000 0.308 308 V C -1.598 174.374 176.094 -0.203 0.000 1.168 308 V CA -0.842 61.365 62.300 -0.154 0.000 1.015 308 V CB 2.443 34.289 31.823 0.038 0.000 1.050 308 V HN 0.676 nan 8.190 nan 0.000 0.433 309 K N 4.946 125.268 120.400 -0.130 0.000 2.425 309 K HA 0.616 4.937 4.320 0.002 0.000 0.259 309 K C -1.586 175.027 176.600 0.020 0.000 0.978 309 K CA -0.566 55.661 56.287 -0.101 0.000 0.883 309 K CB 1.068 33.480 32.500 -0.146 0.000 1.110 309 K HN 0.682 nan 8.250 nan 0.000 0.436 310 L N 5.407 126.663 121.223 0.055 0.000 2.309 310 L HA 0.505 4.846 4.340 0.002 0.000 0.282 310 L C -0.283 176.569 176.870 -0.030 0.000 1.036 310 L CA -1.178 53.736 54.840 0.123 0.000 0.806 310 L CB 1.349 43.578 42.059 0.283 0.000 1.220 310 L HN 0.475 nan 8.230 nan 0.000 0.429 311 I N 1.945 122.403 120.570 -0.187 0.000 2.404 311 I HA 0.406 4.577 4.170 0.002 0.000 0.293 311 I C -0.050 175.855 176.117 -0.353 0.000 0.992 311 I CA -0.120 61.002 61.300 -0.298 0.000 1.149 311 I CB 1.651 39.444 38.000 -0.344 0.000 1.315 311 I HN 0.520 nan 8.210 nan 0.000 0.446 312 S N 5.579 121.084 115.700 -0.324 0.000 2.571 312 S HA 0.616 5.087 4.470 0.002 0.000 0.284 312 S C -1.475 172.945 174.600 -0.300 0.000 1.128 312 S CA -0.499 57.566 58.200 -0.226 0.000 0.970 312 S CB 0.860 64.036 63.200 -0.039 0.000 1.039 312 S HN 0.401 nan 8.310 nan 0.000 0.485 313 W N 3.816 124.977 121.300 -0.233 0.000 2.436 313 W HA 0.660 5.321 4.660 0.002 0.000 0.347 313 W C -0.555 175.883 176.519 -0.134 0.000 1.136 313 W CA -0.316 56.824 57.345 -0.342 0.000 1.286 313 W CB 0.811 29.581 29.460 -1.149 0.000 1.253 313 W HN 0.656 nan 8.180 nan 0.000 0.617 314 Y N -0.584 119.708 120.300 -0.013 0.000 2.424 314 Y HA 0.241 4.792 4.550 0.001 0.000 0.323 314 Y C -1.203 174.761 175.900 0.107 0.000 1.174 314 Y CA -2.308 55.819 58.100 0.043 0.000 1.060 314 Y CB 0.486 38.981 38.460 0.059 0.000 1.314 314 Y HN 0.376 nan 8.280 nan 0.000 0.439 315 D N 4.342 124.856 120.400 0.190 0.000 2.374 315 D HA 0.031 4.672 4.640 0.002 0.000 0.240 315 D C 0.725 177.120 176.300 0.158 0.000 1.229 315 D CA 0.154 54.242 54.000 0.147 0.000 0.895 315 D CB 0.518 41.479 40.800 0.268 0.000 1.046 315 D HN 0.837 nan 8.370 nan 0.000 0.498 316 N N 3.292 121.962 118.700 -0.051 0.000 2.348 316 N HA -0.200 4.541 4.740 0.002 0.000 0.185 316 N C 0.748 176.384 175.510 0.210 0.000 1.019 316 N CA 0.977 54.073 53.050 0.077 0.000 0.880 316 N CB 0.139 38.551 38.487 -0.125 0.000 0.965 316 N HN 0.569 nan 8.380 nan 0.000 0.437 317 E N -0.322 120.021 120.200 0.238 0.000 2.065 317 E HA 0.052 4.403 4.350 0.002 0.000 0.191 317 E C 1.372 178.140 176.600 0.281 0.000 0.960 317 E CA 0.278 56.849 56.400 0.285 0.000 0.824 317 E CB -0.189 29.748 29.700 0.396 0.000 0.793 317 E HN 0.129 nan 8.360 nan 0.000 0.459 318 F N 1.526 121.514 119.950 0.062 0.000 2.113 318 F HA -0.047 4.481 4.527 0.002 0.000 0.297 318 F C 2.305 178.141 175.800 0.060 0.000 1.103 318 F CA 1.610 59.592 58.000 -0.029 0.000 1.248 318 F CB -0.764 38.184 39.000 -0.086 0.000 0.999 318 F HN 0.048 nan 8.300 nan 0.000 0.475 319 G N -1.416 107.569 108.800 0.308 0.000 2.480 319 G HA2 -0.367 3.594 3.960 0.002 0.000 0.216 319 G HA3 -0.367 3.594 3.960 0.002 0.000 0.216 319 G C 1.634 176.631 174.900 0.161 0.000 1.200 319 G CA 1.032 46.272 45.100 0.234 0.000 0.782 319 G HN 0.396 nan 8.290 nan 0.000 0.554 320 Y N 1.947 122.319 120.300 0.119 0.000 2.114 320 Y HA -0.207 4.344 4.550 0.002 0.000 0.282 320 Y C 3.237 179.146 175.900 0.014 0.000 1.165 320 Y CA 1.971 60.120 58.100 0.081 0.000 1.148 320 Y CB -0.383 38.145 38.460 0.115 0.000 0.972 320 Y HN 0.232 nan 8.280 nan 0.000 0.504 321 S N 0.318 116.051 115.700 0.054 0.000 2.359 321 S HA -0.247 4.224 4.470 0.002 0.000 0.224 321 S C 1.663 176.150 174.600 -0.189 0.000 1.035 321 S CA 1.739 59.886 58.200 -0.089 0.000 1.018 321 S CB -0.554 62.550 63.200 -0.160 0.000 0.876 321 S HN 0.582 nan 8.310 nan 0.000 0.448 322 N N 0.740 119.323 118.700 -0.194 0.000 2.166 322 N HA -0.006 4.735 4.740 0.002 0.000 0.186 322 N C 1.763 177.170 175.510 -0.171 0.000 1.019 322 N CA 0.723 53.667 53.050 -0.177 0.000 0.856 322 N CB -0.075 38.328 38.487 -0.140 0.000 0.993 322 N HN 0.103 nan 8.380 nan 0.000 0.426 323 R N 0.347 120.728 120.500 -0.198 0.000 2.096 323 R HA 0.020 4.361 4.340 0.002 0.000 0.235 323 R C 1.943 178.080 176.300 -0.272 0.000 1.127 323 R CA 0.470 56.432 56.100 -0.230 0.000 0.968 323 R CB -1.074 29.075 30.300 -0.251 0.000 0.861 323 R HN 0.176 nan 8.270 nan 0.000 0.440 324 V N 0.535 120.246 119.914 -0.338 0.000 2.343 324 V HA -0.201 3.920 4.120 0.002 0.000 0.247 324 V C 2.508 178.498 176.094 -0.173 0.000 1.051 324 V CA 1.539 63.678 62.300 -0.268 0.000 1.036 324 V CB -0.430 31.256 31.823 -0.228 0.000 0.654 324 V HN 0.017 nan 8.190 nan 0.000 0.451 325 V N 0.061 119.883 119.914 -0.154 0.000 2.270 325 V HA -0.221 3.900 4.120 0.002 0.000 0.245 325 V C 2.296 178.324 176.094 -0.111 0.000 1.043 325 V CA 2.114 64.344 62.300 -0.117 0.000 1.014 325 V CB -0.718 31.037 31.823 -0.112 0.000 0.645 325 V HN 0.534 nan 8.190 nan 0.000 0.447 326 D N 0.041 120.365 120.400 -0.127 0.000 2.133 326 D HA -0.184 4.457 4.640 0.002 0.000 0.195 326 D C 1.953 178.180 176.300 -0.121 0.000 0.997 326 D CA 1.259 55.186 54.000 -0.121 0.000 0.840 326 D CB -0.331 40.379 40.800 -0.150 0.000 0.947 326 D HN 0.332 nan 8.370 nan 0.000 0.452 327 L N 0.276 121.407 121.223 -0.154 0.000 2.017 327 L HA -0.090 4.251 4.340 0.002 0.000 0.208 327 L C 2.253 179.030 176.870 -0.154 0.000 1.073 327 L CA 1.525 56.266 54.840 -0.165 0.000 0.745 327 L CB -0.474 41.469 42.059 -0.194 0.000 0.894 327 L HN -0.018 nan 8.230 nan 0.000 0.432 328 M N -1.185 118.340 119.600 -0.125 0.000 2.159 328 M HA -0.167 4.314 4.480 0.002 0.000 0.263 328 M C 2.266 178.584 176.300 0.030 0.000 1.063 328 M CA 1.627 56.900 55.300 -0.046 0.000 1.110 328 M CB -0.572 32.054 32.600 0.044 0.000 1.374 328 M HN 0.442 nan 8.290 nan 0.000 0.411 329 A N -0.526 122.288 122.820 -0.011 0.000 1.933 329 A HA -0.245 4.076 4.320 0.002 0.000 0.218 329 A C 1.814 179.408 177.584 0.015 0.000 1.175 329 A CA 2.201 54.235 52.037 -0.005 0.000 0.628 329 A CB -1.032 17.954 19.000 -0.023 0.000 0.814 329 A HN 0.577 nan 8.150 nan 0.000 0.444 330 H N -0.251 118.770 119.070 -0.082 0.000 2.326 330 H HA -0.046 4.511 4.556 0.002 0.000 0.301 330 H C 1.966 177.252 175.328 -0.070 0.000 1.081 330 H CA 2.254 58.266 56.048 -0.060 0.000 1.334 330 H CB -0.310 29.415 29.762 -0.061 0.000 1.385 330 H HN 0.435 nan 8.280 nan 0.000 0.504 331 M N -0.185 119.244 119.600 -0.284 0.000 2.080 331 M HA -0.156 4.325 4.480 0.002 0.000 0.260 331 M C 2.667 178.955 176.300 -0.020 0.000 1.068 331 M CA 1.620 56.701 55.300 -0.365 0.000 1.109 331 M CB -0.421 31.818 32.600 -0.602 0.000 1.342 331 M HN 0.454 nan 8.290 nan 0.000 0.405 332 A N 0.639 123.514 122.820 0.092 0.000 1.940 332 A HA -0.175 4.146 4.320 0.002 0.000 0.219 332 A C 2.274 179.853 177.584 -0.008 0.000 1.176 332 A CA 2.203 54.285 52.037 0.076 0.000 0.631 332 A CB -0.974 18.022 19.000 -0.007 0.000 0.814 332 A HN 0.616 nan 8.150 nan 0.000 0.446 333 S N -1.256 114.410 115.700 -0.057 0.000 2.555 333 S HA -0.005 4.466 4.470 0.002 0.000 0.230 333 S C 1.365 175.922 174.600 -0.071 0.000 0.978 333 S CA 1.015 59.178 58.200 -0.062 0.000 0.934 333 S CB -0.060 63.106 63.200 -0.057 0.000 0.766 333 S HN 0.443 nan 8.310 nan 0.000 0.533 334 K N 0.640 120.997 120.400 -0.072 0.000 2.353 334 K HA 0.306 4.627 4.320 0.002 0.000 0.195 334 K C 0.416 177.021 176.600 0.008 0.000 1.031 334 K CA 0.022 56.286 56.287 -0.037 0.000 1.079 334 K CB 0.065 32.558 32.500 -0.012 0.000 0.857 334 K HN 0.423 nan 8.250 nan 0.000 0.535 335 E N 0.000 120.218 120.200 0.029 0.000 2.725 335 E HA 0.000 4.351 4.350 0.002 0.000 0.291 335 E CA 0.000 56.422 56.400 0.036 0.000 0.976 335 E CB 0.000 29.721 29.700 0.035 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440