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 2iv3_1_C DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLMDG LLELGHEVFL DATA SEQUENCE LGAPGSPAGR PGLTVVPAGE PEEIERWLRT ADVDVVHDHS GGVIGPAGLP DATA SEQUENCE PGTAFISSHH FTTRPVNPVG CTYSSRAQRA HCGGGDDAPV IPIPVDPARY DATA SEQUENCE RSAADQVAKE DFLLFMGRVS PHKGALEAAA FAHACGRRLV LAGPAWEPEY DATA SEQUENCE FDEITRRYGS TVEPIGEVGG ERRLDLLASA HAVLAMSQAV TGPWGGIWCE DATA SEQUENCE PGATVVSEAA VSGTPVVGTG NGCLAEIVPS VGEVVGYGTD FAPDEARRTL DATA SEQUENCE AGLPASDEVR RAAVRLWGHV TIAERYVEQY RRLLAGATWK 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.471 177.300 0.285 0.000 1.155 13 P CA 0.000 63.249 63.100 0.248 0.000 0.800 13 P CB 0.000 31.795 31.700 0.159 0.000 0.726 14 L N -0.124 121.349 121.223 0.416 0.000 2.333 14 L HA 0.601 4.937 4.340 -0.006 0.000 0.269 14 L C 0.224 177.223 176.870 0.214 0.000 1.010 14 L CA -0.897 54.064 54.840 0.202 0.000 0.818 14 L CB 1.871 43.962 42.059 0.053 0.000 1.306 14 L HN 0.241 nan 8.230 nan 0.000 0.430 15 K N 1.654 122.159 120.400 0.176 0.000 2.213 15 K HA 0.615 4.931 4.320 -0.006 0.000 0.270 15 K C -1.356 175.353 176.600 0.183 0.000 1.002 15 K CA -0.544 55.904 56.287 0.268 0.000 0.868 15 K CB 2.072 34.754 32.500 0.304 0.000 1.093 15 K HN 0.213 nan 8.250 nan 0.000 0.454 16 V N 2.028 122.086 119.914 0.240 0.000 2.531 16 V HA 0.445 4.562 4.120 -0.006 0.000 0.301 16 V C -0.528 175.699 176.094 0.221 0.000 1.034 16 V CA -1.081 61.278 62.300 0.098 0.000 0.865 16 V CB 1.651 33.495 31.823 0.035 0.000 0.995 16 V HN 0.870 nan 8.190 nan 0.000 0.424 17 A N 6.078 128.994 122.820 0.160 0.000 2.252 17 A HA 0.788 5.104 4.320 -0.006 0.000 0.309 17 A C -0.554 177.106 177.584 0.127 0.000 1.285 17 A CA -0.372 51.792 52.037 0.211 0.000 0.900 17 A CB 0.255 19.419 19.000 0.273 0.000 1.157 17 A HN 0.837 nan 8.150 nan 0.000 0.536 18 L N 3.677 124.954 121.223 0.091 0.000 2.257 18 L HA 0.337 4.674 4.340 -0.006 0.000 0.290 18 L C -0.654 176.234 176.870 0.029 0.000 1.044 18 L CA -0.626 54.240 54.840 0.043 0.000 0.810 18 L CB 1.483 43.510 42.059 -0.054 0.000 1.193 18 L HN 0.429 nan 8.230 nan 0.000 0.425 19 V N 3.254 123.231 119.914 0.104 0.000 2.318 19 V HA 0.173 4.289 4.120 -0.006 0.000 0.271 19 V C 0.361 176.519 176.094 0.107 0.000 1.030 19 V CA -0.680 61.670 62.300 0.084 0.000 0.844 19 V CB 1.114 33.014 31.823 0.128 0.000 1.015 19 V HN 0.696 nan 8.190 nan 0.000 0.460 20 N N 3.497 122.199 118.700 0.003 0.000 2.444 20 N HA 0.152 4.888 4.740 -0.006 0.000 0.255 20 N C -0.130 175.423 175.510 0.072 0.000 1.255 20 N CA -0.243 52.802 53.050 -0.008 0.000 0.933 20 N CB 0.853 39.291 38.487 -0.082 0.000 1.143 20 N HN 0.695 nan 8.380 nan 0.000 0.453 21 I N 3.000 123.638 120.570 0.113 0.000 2.581 21 I HA 0.159 4.326 4.170 -0.006 0.000 0.285 21 I C -2.054 174.148 176.117 0.142 0.000 1.129 21 I CA -1.503 59.898 61.300 0.168 0.000 1.397 21 I CB 0.541 38.677 38.000 0.227 0.000 1.399 21 I HN 0.490 nan 8.210 nan 0.000 0.537 22 P HA 0.346 nan 4.420 nan 0.000 0.292 22 P C -1.309 176.253 177.300 0.437 0.000 1.326 22 P CA -0.134 63.092 63.100 0.210 0.000 0.787 22 P CB 0.868 32.594 31.700 0.043 0.000 0.903 23 L N 3.572 125.109 121.223 0.524 0.000 2.445 23 L HA 0.513 4.849 4.340 -0.006 0.000 0.262 23 L C 0.491 177.462 176.870 0.170 0.000 0.974 23 L CA -0.892 54.144 54.840 0.327 0.000 0.822 23 L CB 2.775 44.965 42.059 0.219 0.000 1.339 23 L HN 0.167 nan 8.230 nan 0.000 0.409 24 R N 1.289 121.708 120.500 -0.135 0.000 2.404 24 R HA 0.413 4.749 4.340 -0.006 0.000 0.291 24 R C -0.727 175.516 176.300 -0.096 0.000 1.025 24 R CA -0.943 54.962 56.100 -0.325 0.000 0.991 24 R CB 1.567 31.545 30.300 -0.537 0.000 1.053 24 R HN 0.273 nan 8.270 nan 0.000 0.479 25 V N 5.103 124.970 119.914 -0.078 0.000 2.678 25 V HA -0.084 4.032 4.120 -0.006 0.000 0.304 25 V C -1.843 174.248 176.094 -0.006 0.000 1.086 25 V CA -0.243 62.055 62.300 -0.004 0.000 1.246 25 V CB -0.194 31.619 31.823 -0.018 0.000 0.861 25 V HN 0.632 nan 8.190 nan 0.000 0.491 26 P HA 0.273 nan 4.420 nan 0.000 0.267 26 P C 0.931 178.225 177.300 -0.010 0.000 1.205 26 P CA 1.198 64.323 63.100 0.043 0.000 0.765 26 P CB 0.726 32.505 31.700 0.132 0.000 0.828 27 G N 1.321 110.090 108.800 -0.052 0.000 2.199 27 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.254 27 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.254 27 G C 0.368 175.230 174.900 -0.063 0.000 0.982 27 G CA 0.363 45.428 45.100 -0.059 0.000 0.632 27 G HN 0.814 nan 8.290 nan 0.000 0.529 28 S N -1.110 114.542 115.700 -0.079 0.000 2.634 28 S HA 0.611 5.078 4.470 -0.006 0.000 0.296 28 S C 0.619 175.122 174.600 -0.161 0.000 1.104 28 S CA 0.367 58.510 58.200 -0.095 0.000 0.920 28 S CB 1.726 64.883 63.200 -0.073 0.000 1.111 28 S HN 0.014 nan 8.310 nan 0.000 0.493 29 D N 1.620 121.929 120.400 -0.152 0.000 2.234 29 D HA 0.239 4.876 4.640 -0.006 0.000 0.205 29 D C 0.822 176.930 176.300 -0.320 0.000 0.962 29 D CA 0.820 54.694 54.000 -0.210 0.000 0.855 29 D CB -0.274 40.462 40.800 -0.107 0.000 0.951 29 D HN 0.677 nan 8.370 nan 0.000 0.500 30 A N 0.280 122.980 122.820 -0.199 0.000 2.540 30 A HA 0.172 4.488 4.320 -0.006 0.000 0.239 30 A C -0.332 177.113 177.584 -0.232 0.000 1.061 30 A CA 0.003 51.965 52.037 -0.126 0.000 0.758 30 A CB -0.065 18.914 19.000 -0.034 0.000 0.991 30 A HN 0.153 nan 8.150 nan 0.000 0.502 31 W N 1.343 122.640 121.300 -0.005 0.000 2.303 31 W HA 0.489 5.147 4.660 -0.004 0.000 0.334 31 W C 0.324 176.833 176.519 -0.017 0.000 1.197 31 W CA -0.430 56.910 57.345 -0.008 0.000 1.262 31 W CB 0.598 30.045 29.460 -0.021 0.000 1.153 31 W HN 0.451 nan 8.180 nan 0.000 0.596 32 I N 3.234 123.952 120.570 0.247 0.000 2.556 32 I HA -0.021 4.146 4.170 -0.006 0.000 0.284 32 I C 0.924 177.089 176.117 0.080 0.000 1.114 32 I CA 0.102 61.476 61.300 0.123 0.000 1.418 32 I CB 0.237 38.296 38.000 0.098 0.000 1.394 32 I HN 0.407 nan 8.210 nan 0.000 0.552 33 S N 5.871 121.568 115.700 -0.006 0.000 2.681 33 S HA 0.580 5.047 4.470 -0.006 0.000 0.270 33 S C -0.376 174.122 174.600 -0.171 0.000 1.209 33 S CA -0.834 57.322 58.200 -0.073 0.000 0.988 33 S CB 1.844 64.991 63.200 -0.088 0.000 1.006 33 S HN 0.331 nan 8.310 nan 0.000 0.558 34 V N 3.173 122.960 119.914 -0.213 0.000 2.407 34 V HA 0.429 4.546 4.120 -0.006 0.000 0.291 34 V C -2.163 173.726 176.094 -0.341 0.000 1.018 34 V CA -1.897 60.221 62.300 -0.305 0.000 0.842 34 V CB 1.422 33.100 31.823 -0.241 0.000 0.996 34 V HN 0.846 nan 8.190 nan 0.000 0.426 35 P HA 0.197 nan 4.420 nan 0.000 0.269 35 P C -2.717 174.177 177.300 -0.678 0.000 1.217 35 P CA -1.090 61.427 63.100 -0.971 0.000 0.783 35 P CB 0.035 30.834 31.700 -1.501 0.000 0.898 36 P HA 0.181 nan 4.420 nan 0.000 0.279 36 P C 0.433 177.624 177.300 -0.182 0.000 1.252 36 P CA -0.129 62.782 63.100 -0.316 0.000 0.811 36 P CB 0.792 32.349 31.700 -0.238 0.000 1.035 37 Q N 0.530 120.289 119.800 -0.069 0.000 2.119 37 Q HA 0.107 4.444 4.340 -0.006 0.000 0.201 37 Q C 1.458 177.490 176.000 0.054 0.000 0.972 37 Q CA 2.089 57.887 55.803 -0.007 0.000 0.847 37 Q CB -0.577 28.168 28.738 0.010 0.000 0.903 37 Q HN 0.739 nan 8.270 nan 0.000 0.433 38 G N -1.730 107.118 108.800 0.080 0.000 3.354 38 G HA2 0.178 4.135 3.960 -0.006 0.000 0.174 38 G HA3 0.178 4.135 3.960 -0.006 0.000 0.174 38 G C -1.417 173.585 174.900 0.170 0.000 1.140 38 G CA -0.654 44.526 45.100 0.133 0.000 0.897 38 G HN 0.096 nan 8.290 nan 0.000 0.685 39 Y N 1.750 122.076 120.300 0.043 0.000 2.810 39 Y HA 0.366 4.912 4.550 -0.005 0.000 0.332 39 Y C 0.378 176.304 175.900 0.045 0.000 1.243 39 Y CA 1.027 59.144 58.100 0.027 0.000 1.537 39 Y CB 0.153 38.575 38.460 -0.062 0.000 1.265 39 Y HN 0.900 nan 8.280 nan 0.000 0.572 40 G N 3.769 112.193 108.800 -0.626 0.000 1.932 40 G HA2 0.330 4.287 3.960 -0.006 0.000 0.260 40 G HA3 0.330 4.287 3.960 -0.006 0.000 0.260 40 G C 0.185 174.910 174.900 -0.291 0.000 1.708 40 G CA -0.245 44.518 45.100 -0.561 0.000 0.912 40 G HN 1.074 nan 8.290 nan 0.000 0.710 41 G N 0.825 109.421 108.800 -0.339 0.000 2.459 41 G HA2 0.109 4.066 3.960 -0.006 0.000 0.213 41 G HA3 0.109 4.066 3.960 -0.006 0.000 0.213 41 G C 1.718 176.506 174.900 -0.187 0.000 1.155 41 G CA 0.920 45.913 45.100 -0.180 0.000 0.811 41 G HN 0.634 nan 8.290 nan 0.000 0.534 42 I N 0.564 120.965 120.570 -0.281 0.000 2.286 42 I HA -0.180 3.987 4.170 -0.006 0.000 0.248 42 I C 2.848 178.809 176.117 -0.259 0.000 1.115 42 I CA 1.013 62.078 61.300 -0.393 0.000 1.392 42 I CB -0.096 37.718 38.000 -0.311 0.000 1.065 42 I HN 0.122 nan 8.210 nan 0.000 0.418 43 Q N -0.537 119.143 119.800 -0.199 0.000 2.224 43 Q HA -0.171 4.166 4.340 -0.006 0.000 0.203 43 Q C 1.858 177.698 176.000 -0.266 0.000 0.970 43 Q CA 1.594 57.254 55.803 -0.238 0.000 0.865 43 Q CB -0.270 28.317 28.738 -0.251 0.000 0.922 43 Q HN 0.541 nan 8.270 nan 0.000 0.445 44 W N -0.664 120.536 121.300 -0.167 0.000 2.409 44 W HA -0.097 4.561 4.660 -0.003 0.000 0.299 44 W C 1.908 178.356 176.519 -0.119 0.000 1.203 44 W CA 0.451 57.727 57.345 -0.115 0.000 1.298 44 W CB 0.017 29.429 29.460 -0.080 0.000 1.127 44 W HN -0.094 nan 8.180 nan 0.000 0.528 45 V N -0.031 119.920 119.914 0.062 0.000 2.287 45 V HA -0.344 3.772 4.120 -0.006 0.000 0.248 45 V C 1.872 177.927 176.094 -0.066 0.000 1.053 45 V CA 1.819 64.115 62.300 -0.007 0.000 1.027 45 V CB -1.275 30.483 31.823 -0.109 0.000 0.646 45 V HN 0.042 nan 8.190 nan 0.000 0.447 46 V N 0.241 120.014 119.914 -0.235 0.000 2.343 46 V HA -0.249 3.867 4.120 -0.006 0.000 0.247 46 V C 2.694 178.684 176.094 -0.173 0.000 1.051 46 V CA 1.996 64.081 62.300 -0.359 0.000 1.036 46 V CB -1.269 30.284 31.823 -0.449 0.000 0.654 46 V HN 0.559 nan 8.190 nan 0.000 0.451 47 A N 0.626 123.371 122.820 -0.125 0.000 1.877 47 A HA -0.282 4.035 4.320 -0.006 0.000 0.216 47 A C 2.048 179.663 177.584 0.052 0.000 1.186 47 A CA 2.444 54.432 52.037 -0.082 0.000 0.620 47 A CB -0.907 17.972 19.000 -0.201 0.000 0.822 47 A HN 0.654 nan 8.150 nan 0.000 0.443 48 N N -0.574 118.222 118.700 0.159 0.000 2.120 48 N HA -0.130 4.607 4.740 -0.006 0.000 0.188 48 N C 1.591 177.206 175.510 0.174 0.000 1.024 48 N CA 1.413 54.575 53.050 0.187 0.000 0.852 48 N CB -0.230 38.392 38.487 0.225 0.000 1.003 48 N HN 0.448 nan 8.380 nan 0.000 0.424 49 L N 0.862 122.157 121.223 0.120 0.000 2.044 49 L HA 0.013 4.350 4.340 -0.006 0.000 0.205 49 L C 2.103 179.040 176.870 0.112 0.000 1.075 49 L CA 1.302 56.221 54.840 0.132 0.000 0.747 49 L CB -0.735 41.359 42.059 0.057 0.000 0.903 49 L HN 0.260 nan 8.230 nan 0.000 0.435 50 M N -0.419 119.203 119.600 0.037 0.000 2.110 50 M HA -0.318 4.159 4.480 -0.006 0.000 0.257 50 M C 1.765 178.119 176.300 0.090 0.000 1.071 50 M CA 2.738 58.059 55.300 0.036 0.000 1.096 50 M CB -0.692 31.888 32.600 -0.033 0.000 1.300 50 M HN 0.279 nan 8.290 nan 0.000 0.411 51 D N 0.357 120.820 120.400 0.105 0.000 2.154 51 D HA -0.174 4.463 4.640 -0.006 0.000 0.190 51 D C 2.014 178.461 176.300 0.245 0.000 1.003 51 D CA 2.052 56.148 54.000 0.159 0.000 0.849 51 D CB -1.005 39.889 40.800 0.157 0.000 0.942 51 D HN 0.696 nan 8.370 nan 0.000 0.446 52 G N 0.308 109.286 108.800 0.297 0.000 2.418 52 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.217 52 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.217 52 G C 1.766 176.755 174.900 0.148 0.000 1.158 52 G CA 0.342 45.560 45.100 0.197 0.000 0.771 52 G HN 0.262 nan 8.290 nan 0.000 0.545 53 L N -0.248 121.091 121.223 0.193 0.000 2.093 53 L HA 0.053 4.389 4.340 -0.006 0.000 0.208 53 L C 2.892 179.894 176.870 0.219 0.000 1.085 53 L CA 0.504 55.505 54.840 0.268 0.000 0.755 53 L CB -0.318 41.900 42.059 0.264 0.000 0.904 53 L HN 0.203 nan 8.230 nan 0.000 0.435 54 L N -0.457 120.846 121.223 0.134 0.000 2.093 54 L HA -0.201 4.136 4.340 -0.006 0.000 0.208 54 L C 2.481 179.375 176.870 0.040 0.000 1.085 54 L CA 1.004 55.887 54.840 0.073 0.000 0.755 54 L CB -0.312 41.775 42.059 0.046 0.000 0.904 54 L HN 0.246 nan 8.230 nan 0.000 0.435 55 E N 0.506 120.743 120.200 0.061 0.000 2.150 55 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 55 E C 2.164 178.754 176.600 -0.017 0.000 0.985 55 E CA 0.861 57.281 56.400 0.033 0.000 0.814 55 E CB 0.001 29.736 29.700 0.059 0.000 0.752 55 E HN 0.416 nan 8.360 nan 0.000 0.466 56 L N -1.196 120.013 121.223 -0.024 0.000 2.395 56 L HA 0.148 4.484 4.340 -0.006 0.000 0.218 56 L C 1.305 177.984 176.870 -0.318 0.000 1.130 56 L CA 0.600 55.372 54.840 -0.113 0.000 0.826 56 L CB 0.099 42.157 42.059 -0.002 0.000 0.941 56 L HN 0.456 nan 8.230 nan 0.000 0.451 57 G N -1.057 107.580 108.800 -0.272 0.000 2.141 57 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.164 57 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.164 57 G C -0.027 174.715 174.900 -0.264 0.000 1.009 57 G CA -0.675 44.280 45.100 -0.243 0.000 0.677 57 G HN 0.299 nan 8.290 nan 0.000 0.508 58 H N 0.088 119.196 119.070 0.064 0.000 2.496 58 H HA 0.571 5.124 4.556 -0.005 0.000 0.342 58 H C 0.030 175.388 175.328 0.052 0.000 1.170 58 H CA -0.360 55.739 56.048 0.084 0.000 1.274 58 H CB 1.627 31.469 29.762 0.133 0.000 1.538 58 H HN 0.403 nan 8.280 nan 0.000 0.542 59 E N 1.473 121.794 120.200 0.202 0.000 2.146 59 E HA 0.365 4.711 4.350 -0.006 0.000 0.282 59 E C -1.177 175.444 176.600 0.035 0.000 0.989 59 E CA -0.609 55.818 56.400 0.046 0.000 0.799 59 E CB 0.738 30.481 29.700 0.071 0.000 1.088 59 E HN 0.204 nan 8.360 nan 0.000 0.397 60 V N 5.771 125.614 119.914 -0.117 0.000 2.435 60 V HA 0.379 4.496 4.120 -0.006 0.000 0.290 60 V C -0.673 175.254 176.094 -0.278 0.000 1.030 60 V CA -0.578 61.688 62.300 -0.057 0.000 0.881 60 V CB 0.906 32.724 31.823 -0.008 0.000 0.983 60 V HN 0.573 nan 8.190 nan 0.000 0.445 61 F N 4.760 124.725 119.950 0.025 0.000 2.402 61 F HA 0.539 5.067 4.527 0.001 0.000 0.355 61 F C -0.175 175.546 175.800 -0.133 0.000 1.123 61 F CA -0.640 57.337 58.000 -0.039 0.000 1.021 61 F CB 1.632 40.662 39.000 0.049 0.000 1.160 61 F HN 0.286 nan 8.300 nan 0.000 0.451 62 L N 5.651 126.836 121.223 -0.062 0.000 2.261 62 L HA 0.531 4.868 4.340 -0.006 0.000 0.289 62 L C -1.002 175.733 176.870 -0.225 0.000 1.059 62 L CA -0.017 54.743 54.840 -0.133 0.000 0.816 62 L CB 0.132 42.106 42.059 -0.142 0.000 1.191 62 L HN 0.531 nan 8.230 nan 0.000 0.431 63 L N 4.243 125.335 121.223 -0.219 0.000 2.332 63 L HA 0.712 5.049 4.340 -0.006 0.000 0.269 63 L C 1.219 177.964 176.870 -0.209 0.000 1.016 63 L CA -0.163 54.515 54.840 -0.270 0.000 0.809 63 L CB 1.654 43.562 42.059 -0.251 0.000 1.280 63 L HN 0.704 nan 8.230 nan 0.000 0.447 64 G N 1.209 109.847 108.800 -0.270 0.000 2.162 64 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.260 64 G HA3 -0.123 3.833 3.960 -0.006 0.000 0.260 64 G C 0.177 174.924 174.900 -0.254 0.000 0.976 64 G CA 0.240 45.188 45.100 -0.254 0.000 0.655 64 G HN 1.084 nan 8.290 nan 0.000 0.533 65 A N 0.072 122.719 122.820 -0.288 0.000 3.422 65 A HA 0.701 5.017 4.320 -0.006 0.000 0.271 65 A C -2.336 175.118 177.584 -0.218 0.000 1.104 65 A CA -0.373 51.545 52.037 -0.198 0.000 0.899 65 A CB 1.347 20.269 19.000 -0.130 0.000 1.309 65 A HN 0.221 nan 8.150 nan 0.000 0.580 66 P HA 0.356 nan 4.420 nan 0.000 0.271 66 P C 1.052 178.314 177.300 -0.064 0.000 1.216 66 P CA 1.810 64.776 63.100 -0.224 0.000 0.776 66 P CB 1.137 32.649 31.700 -0.314 0.000 0.881 67 G N 1.278 110.048 108.800 -0.050 0.000 2.175 67 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.244 67 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.244 67 G C 0.359 175.238 174.900 -0.035 0.000 0.982 67 G CA 0.032 45.125 45.100 -0.013 0.000 0.641 67 G HN 0.606 nan 8.290 nan 0.000 0.527 68 S N 1.780 117.440 115.700 -0.067 0.000 2.579 68 S HA 0.449 4.916 4.470 -0.006 0.000 0.275 68 S C -1.815 172.735 174.600 -0.084 0.000 1.345 68 S CA -0.414 57.733 58.200 -0.089 0.000 1.031 68 S CB 0.871 63.998 63.200 -0.121 0.000 0.892 68 S HN 0.271 nan 8.310 nan 0.000 0.529 69 P HA 0.181 nan 4.420 nan 0.000 0.263 69 P C -0.458 176.795 177.300 -0.079 0.000 1.195 69 P CA 0.108 63.162 63.100 -0.076 0.000 0.762 69 P CB 0.532 32.184 31.700 -0.081 0.000 0.799 70 A N 3.189 125.970 122.820 -0.066 0.000 2.551 70 A HA 0.327 4.643 4.320 -0.006 0.000 0.252 70 A C 1.768 179.317 177.584 -0.059 0.000 1.199 70 A CA 0.538 52.533 52.037 -0.070 0.000 0.972 70 A CB -0.386 18.573 19.000 -0.069 0.000 1.153 70 A HN 0.547 nan 8.150 nan 0.000 0.559 71 G N -0.331 108.440 108.800 -0.047 0.000 2.882 71 G HA2 0.032 3.989 3.960 -0.006 0.000 0.206 71 G HA3 0.032 3.989 3.960 -0.006 0.000 0.206 71 G C 0.707 175.585 174.900 -0.037 0.000 1.155 71 G CA -0.156 44.922 45.100 -0.038 0.000 0.800 71 G HN 0.233 nan 8.290 nan 0.000 0.524 72 R N 0.906 121.379 120.500 -0.045 0.000 2.265 72 R HA 0.269 4.606 4.340 -0.006 0.000 0.314 72 R C -2.594 173.678 176.300 -0.047 0.000 1.053 72 R CA -1.710 54.366 56.100 -0.039 0.000 0.931 72 R CB 1.004 31.280 30.300 -0.040 0.000 1.024 72 R HN 0.003 nan 8.270 nan 0.000 0.457 73 P HA 0.114 nan 4.420 nan 0.000 0.272 73 P C 0.480 177.749 177.300 -0.052 0.000 1.223 73 P CA 0.401 63.476 63.100 -0.041 0.000 0.784 73 P CB 0.741 32.426 31.700 -0.025 0.000 0.923 74 G N 0.724 109.481 108.800 -0.071 0.000 2.284 74 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.247 74 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.247 74 G C -0.288 174.506 174.900 -0.177 0.000 1.012 74 G CA 0.176 45.219 45.100 -0.094 0.000 0.618 74 G HN 0.623 nan 8.290 nan 0.000 0.521 75 L N 2.313 123.440 121.223 -0.160 0.000 2.287 75 L HA 0.800 5.137 4.340 -0.006 0.000 0.287 75 L C -0.282 176.458 176.870 -0.217 0.000 1.022 75 L CA -0.175 54.548 54.840 -0.194 0.000 0.814 75 L CB 1.942 43.929 42.059 -0.120 0.000 1.217 75 L HN 0.059 nan 8.230 nan 0.000 0.420 76 T N 4.754 119.117 114.554 -0.318 0.000 2.809 76 T HA 0.405 4.751 4.350 -0.006 0.000 0.296 76 T C -0.419 174.200 174.700 -0.134 0.000 1.015 76 T CA -0.371 61.607 62.100 -0.203 0.000 0.954 76 T CB 1.180 69.949 68.868 -0.165 0.000 0.950 76 T HN 0.329 nan 8.240 nan 0.000 0.450 77 V N 4.917 124.764 119.914 -0.111 0.000 2.389 77 V HA 0.182 4.299 4.120 -0.006 0.000 0.264 77 V C 0.455 176.461 176.094 -0.147 0.000 1.049 77 V CA -0.546 61.675 62.300 -0.131 0.000 0.932 77 V CB 0.768 32.517 31.823 -0.123 0.000 1.011 77 V HN 0.677 nan 8.190 nan 0.000 0.475 78 V N 8.772 128.542 119.914 -0.239 0.000 2.530 78 V HA 0.241 4.358 4.120 -0.006 0.000 0.282 78 V C -1.486 174.422 176.094 -0.309 0.000 1.048 78 V CA -1.292 60.802 62.300 -0.343 0.000 0.997 78 V CB 1.578 32.939 31.823 -0.770 0.000 0.987 78 V HN 0.784 nan 8.190 nan 0.000 0.477 79 P HA 0.332 nan 4.420 nan 0.000 0.225 79 P C -0.606 176.560 177.300 -0.224 0.000 1.813 79 P CA 0.076 63.062 63.100 -0.191 0.000 1.013 79 P CB 0.393 32.038 31.700 -0.092 0.000 1.961 80 A N 0.594 123.218 122.820 -0.327 0.000 2.335 80 A HA 0.673 4.990 4.320 -0.006 0.000 0.304 80 A C 0.959 178.266 177.584 -0.461 0.000 1.118 80 A CA -0.371 51.485 52.037 -0.301 0.000 0.757 80 A CB 1.401 20.250 19.000 -0.251 0.000 1.188 80 A HN 0.316 nan 8.150 nan 0.000 0.460 81 G N 0.799 109.265 108.800 -0.558 0.000 2.907 81 G HA2 0.216 4.173 3.960 -0.006 0.000 0.200 81 G HA3 0.216 4.173 3.960 -0.006 0.000 0.200 81 G C 0.101 174.604 174.900 -0.662 0.000 1.101 81 G CA -0.118 44.274 45.100 -1.180 0.000 0.806 81 G HN 0.650 nan 8.290 nan 0.000 0.640 82 E N 1.574 121.694 120.200 -0.134 0.000 2.392 82 E HA 0.113 4.459 4.350 -0.006 0.000 0.264 82 E C -1.759 174.859 176.600 0.029 0.000 1.024 82 E CA -1.570 54.900 56.400 0.116 0.000 0.903 82 E CB 1.214 31.020 29.700 0.178 0.000 0.963 82 E HN -0.002 nan 8.360 nan 0.000 0.432 83 P HA -0.246 nan 4.420 nan 0.000 0.217 83 P C 1.046 178.375 177.300 0.049 0.000 1.151 83 P CA 1.772 64.906 63.100 0.057 0.000 0.849 83 P CB 0.204 31.950 31.700 0.077 0.000 0.787 84 E N 0.254 120.487 120.200 0.055 0.000 2.077 84 E HA -0.210 4.137 4.350 -0.006 0.000 0.193 84 E C 1.832 178.462 176.600 0.050 0.000 0.989 84 E CA 1.240 57.670 56.400 0.049 0.000 0.800 84 E CB -1.095 28.636 29.700 0.051 0.000 0.746 84 E HN 0.339 nan 8.360 nan 0.000 0.452 85 E N 0.847 121.073 120.200 0.042 0.000 2.106 85 E HA -0.096 4.251 4.350 -0.006 0.000 0.192 85 E C 2.193 178.826 176.600 0.055 0.000 0.984 85 E CA 0.992 57.416 56.400 0.041 0.000 0.806 85 E CB -0.196 29.509 29.700 0.008 0.000 0.750 85 E HN 0.292 nan 8.360 nan 0.000 0.458 86 I N 1.799 122.376 120.570 0.013 0.000 2.151 86 I HA -0.330 3.836 4.170 -0.006 0.000 0.243 86 I C 2.793 178.990 176.117 0.133 0.000 1.080 86 I CA 1.674 62.997 61.300 0.038 0.000 1.339 86 I CB -0.415 37.585 38.000 -0.000 0.000 1.039 86 I HN 0.213 nan 8.210 nan 0.000 0.409 87 E N 1.914 122.170 120.200 0.093 0.000 2.158 87 E HA -0.247 4.100 4.350 -0.006 0.000 0.191 87 E C 2.387 179.033 176.600 0.076 0.000 0.982 87 E CA 0.627 57.075 56.400 0.081 0.000 0.823 87 E CB -0.283 29.444 29.700 0.045 0.000 0.766 87 E HN 0.452 nan 8.360 nan 0.000 0.468 88 R N 0.124 120.673 120.500 0.082 0.000 2.081 88 R HA -0.186 4.151 4.340 -0.006 0.000 0.235 88 R C 2.032 178.384 176.300 0.086 0.000 1.131 88 R CA 1.613 57.753 56.100 0.066 0.000 0.960 88 R CB -0.842 29.494 30.300 0.059 0.000 0.856 88 R HN 0.378 nan 8.270 nan 0.000 0.436 89 W N 1.544 122.822 121.300 -0.037 0.000 2.358 89 W HA -0.126 4.527 4.660 -0.011 0.000 0.303 89 W C 1.840 178.322 176.519 -0.061 0.000 1.208 89 W CA 1.502 58.818 57.345 -0.049 0.000 1.274 89 W CB -0.191 29.239 29.460 -0.049 0.000 1.138 89 W HN 0.062 nan 8.180 nan 0.000 0.515 90 L N 0.282 121.628 121.223 0.206 0.000 2.141 90 L HA -0.152 4.184 4.340 -0.006 0.000 0.209 90 L C 2.688 179.483 176.870 -0.126 0.000 1.094 90 L CA 1.577 56.458 54.840 0.068 0.000 0.763 90 L CB -0.834 41.329 42.059 0.174 0.000 0.908 90 L HN -0.009 nan 8.230 nan 0.000 0.437 91 R N 0.124 120.564 120.500 -0.101 0.000 2.148 91 R HA -0.126 4.211 4.340 -0.006 0.000 0.223 91 R C 1.915 178.113 176.300 -0.171 0.000 1.088 91 R CA 1.737 57.770 56.100 -0.111 0.000 0.985 91 R CB -0.031 30.227 30.300 -0.069 0.000 0.880 91 R HN 0.426 nan 8.270 nan 0.000 0.451 92 T N -3.162 111.237 114.554 -0.259 0.000 3.023 92 T HA 0.415 4.762 4.350 -0.006 0.000 0.253 92 T C 0.630 175.071 174.700 -0.432 0.000 1.038 92 T CA 0.034 61.958 62.100 -0.294 0.000 0.962 92 T CB 0.415 69.134 68.868 -0.248 0.000 1.018 92 T HN 0.248 nan 8.240 nan 0.000 0.521 93 A N 1.504 123.942 122.820 -0.636 0.000 2.448 93 A HA 0.388 4.704 4.320 -0.006 0.000 0.239 93 A C 0.362 177.671 177.584 -0.458 0.000 1.080 93 A CA -0.129 51.424 52.037 -0.807 0.000 0.779 93 A CB -0.084 18.203 19.000 -1.188 0.000 1.026 93 A HN 0.330 nan 8.150 nan 0.000 0.499 94 D N 0.557 120.706 120.400 -0.418 0.000 2.863 94 D HA 0.375 5.012 4.640 -0.006 0.000 0.323 94 D C -0.396 175.776 176.300 -0.213 0.000 1.286 94 D CA -0.103 53.750 54.000 -0.245 0.000 0.921 94 D CB 0.072 40.766 40.800 -0.177 0.000 1.024 94 D HN 0.455 nan 8.370 nan 0.000 0.505 95 V N -1.468 118.323 119.914 -0.205 0.000 2.881 95 V HA 0.532 4.649 4.120 -0.006 0.000 0.316 95 V C 0.945 177.006 176.094 -0.056 0.000 1.070 95 V CA -0.556 61.682 62.300 -0.103 0.000 0.976 95 V CB 2.205 33.978 31.823 -0.083 0.000 1.038 95 V HN -0.038 nan 8.190 nan 0.000 0.446 96 D N 0.874 121.262 120.400 -0.020 0.000 2.194 96 D HA 0.086 4.723 4.640 -0.006 0.000 0.204 96 D C 0.232 176.497 176.300 -0.058 0.000 0.964 96 D CA 1.512 55.496 54.000 -0.025 0.000 0.846 96 D CB 0.855 41.656 40.800 0.001 0.000 0.962 96 D HN 0.454 nan 8.370 nan 0.000 0.490 97 V N 1.376 121.231 119.914 -0.098 0.000 2.711 97 V HA 0.224 4.341 4.120 -0.006 0.000 0.304 97 V C -0.207 175.810 176.094 -0.128 0.000 1.097 97 V CA -0.868 61.320 62.300 -0.187 0.000 0.906 97 V CB 2.702 34.225 31.823 -0.500 0.000 1.015 97 V HN -0.276 nan 8.190 nan 0.000 0.427 98 V N 3.415 123.295 119.914 -0.057 0.000 2.427 98 V HA 0.463 4.580 4.120 -0.006 0.000 0.286 98 V C -0.399 175.611 176.094 -0.141 0.000 1.034 98 V CA -0.423 61.890 62.300 0.022 0.000 0.893 98 V CB 1.474 33.425 31.823 0.212 0.000 0.982 98 V HN 0.977 nan 8.190 nan 0.000 0.452 99 H N 2.752 121.692 119.070 -0.217 0.000 2.887 99 H HA 0.387 4.939 4.556 -0.007 0.000 0.300 99 H C -1.089 174.114 175.328 -0.208 0.000 1.038 99 H CA -0.747 55.124 56.048 -0.295 0.000 1.352 99 H CB 1.052 30.702 29.762 -0.185 0.000 1.473 99 H HN 0.738 nan 8.280 nan 0.000 0.503 100 D N 2.529 122.855 120.400 -0.122 0.000 2.225 100 D HA 0.094 4.731 4.640 -0.006 0.000 0.248 100 D C 0.082 176.305 176.300 -0.128 0.000 1.096 100 D CA -0.039 53.940 54.000 -0.035 0.000 0.863 100 D CB 0.908 41.711 40.800 0.005 0.000 1.156 100 D HN 0.709 nan 8.370 nan 0.000 0.450 101 H N 0.204 119.331 119.070 0.094 0.000 3.058 101 H HA 0.142 4.694 4.556 -0.007 0.000 0.266 101 H C 1.605 177.108 175.328 0.291 0.000 1.135 101 H CA 0.395 56.555 56.048 0.187 0.000 1.174 101 H CB 0.668 30.516 29.762 0.143 0.000 1.581 101 H HN 0.327 nan 8.280 nan 0.000 0.553 102 S N -0.706 115.200 115.700 0.342 0.000 2.489 102 S HA 0.121 4.587 4.470 -0.006 0.000 0.228 102 S C 1.915 176.753 174.600 0.397 0.000 0.995 102 S CA 0.632 59.027 58.200 0.326 0.000 0.934 102 S CB 0.082 63.417 63.200 0.224 0.000 0.771 102 S HN 0.558 nan 8.310 nan 0.000 0.522 103 G N -0.002 109.065 108.800 0.446 0.000 2.163 103 G HA2 0.205 4.162 3.960 -0.006 0.000 0.213 103 G HA3 0.205 4.162 3.960 -0.006 0.000 0.213 103 G C 0.860 175.891 174.900 0.218 0.000 0.991 103 G CA 0.047 45.401 45.100 0.423 0.000 0.653 103 G HN 1.818 nan 8.290 nan 0.000 0.518 104 G N -2.067 106.866 108.800 0.222 0.000 2.151 104 G HA2 0.014 3.970 3.960 -0.006 0.000 0.140 104 G HA3 0.014 3.970 3.960 -0.006 0.000 0.140 104 G C 1.033 176.013 174.900 0.133 0.000 1.020 104 G CA 0.727 45.935 45.100 0.180 0.000 0.688 104 G HN 1.283 nan 8.290 nan 0.000 0.500 105 V N 0.134 120.133 119.914 0.142 0.000 2.490 105 V HA 0.107 4.224 4.120 -0.006 0.000 0.250 105 V C 1.543 177.696 176.094 0.099 0.000 1.061 105 V CA 2.444 64.811 62.300 0.112 0.000 1.064 105 V CB -0.430 31.468 31.823 0.125 0.000 0.670 105 V HN 0.772 nan 8.190 nan 0.000 0.461 106 I N -3.266 117.383 120.570 0.131 0.000 3.206 106 I HA 0.923 5.090 4.170 -0.006 0.000 0.313 106 I C 0.001 176.165 176.117 0.079 0.000 1.103 106 I CA -0.438 60.921 61.300 0.099 0.000 0.985 106 I CB 1.599 39.671 38.000 0.120 0.000 1.240 106 I HN -0.074 nan 8.210 nan 0.000 0.464 107 G N 0.088 108.811 108.800 -0.130 0.000 2.827 107 G HA2 0.663 4.620 3.960 -0.006 0.000 0.296 107 G HA3 0.663 4.620 3.960 -0.006 0.000 0.296 107 G C -2.676 171.660 174.900 -0.939 0.000 1.362 107 G CA -0.826 43.964 45.100 -0.516 0.000 0.809 107 G HN 0.498 nan 8.290 nan 0.000 0.522 108 P HA 0.239 nan 4.420 nan 0.000 0.245 108 P C 0.691 177.770 177.300 -0.368 0.000 1.203 108 P CA 0.479 63.077 63.100 -0.837 0.000 0.792 108 P CB 0.495 31.774 31.700 -0.701 0.000 0.997 109 A N 0.575 123.220 122.820 -0.291 0.000 2.450 109 A HA 0.497 4.813 4.320 -0.006 0.000 0.255 109 A C 1.435 178.939 177.584 -0.134 0.000 1.096 109 A CA 0.516 52.450 52.037 -0.172 0.000 0.778 109 A CB -1.036 17.883 19.000 -0.136 0.000 1.031 109 A HN 0.310 nan 8.150 nan 0.000 0.494 110 G N 1.378 110.115 108.800 -0.104 0.000 2.143 110 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.249 110 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.249 110 G C 0.118 174.969 174.900 -0.083 0.000 0.981 110 G CA 0.312 45.363 45.100 -0.082 0.000 0.665 110 G HN 0.739 nan 8.290 nan 0.000 0.528 111 L N 1.721 122.887 121.223 -0.094 0.000 2.417 111 L HA 0.352 4.689 4.340 -0.006 0.000 0.268 111 L C -1.015 175.808 176.870 -0.078 0.000 1.158 111 L CA -1.709 53.084 54.840 -0.078 0.000 0.819 111 L CB 0.475 42.496 42.059 -0.064 0.000 1.112 111 L HN 0.026 nan 8.230 nan 0.000 0.458 112 P HA 0.230 nan 4.420 nan 0.000 0.274 112 P C -2.592 174.669 177.300 -0.065 0.000 1.237 112 P CA -1.573 61.479 63.100 -0.081 0.000 0.793 112 P CB -0.303 31.336 31.700 -0.102 0.000 0.977 113 P HA 0.043 nan 4.420 nan 0.000 0.264 113 P C 1.078 178.354 177.300 -0.040 0.000 1.183 113 P CA 1.329 64.402 63.100 -0.045 0.000 0.763 113 P CB -0.191 31.484 31.700 -0.041 0.000 0.807 114 G N 1.601 110.382 108.800 -0.032 0.000 2.189 114 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.267 114 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.267 114 G C 0.283 175.168 174.900 -0.025 0.000 0.975 114 G CA 0.359 45.445 45.100 -0.024 0.000 0.644 114 G HN 0.609 nan 8.290 nan 0.000 0.537 115 T N 1.315 115.850 114.554 -0.031 0.000 2.832 115 T HA 0.627 4.974 4.350 -0.006 0.000 0.296 115 T C 0.610 175.309 174.700 -0.002 0.000 0.968 115 T CA 0.439 62.524 62.100 -0.024 0.000 1.107 115 T CB 1.672 70.523 68.868 -0.029 0.000 0.916 115 T HN 1.222 nan 8.240 nan 0.000 0.517 116 A N 3.083 125.899 122.820 -0.007 0.000 2.327 116 A HA 0.683 5.000 4.320 -0.006 0.000 0.283 116 A C -0.767 176.840 177.584 0.040 0.000 1.127 116 A CA -0.517 51.519 52.037 -0.002 0.000 0.810 116 A CB 0.158 19.138 19.000 -0.033 0.000 1.066 116 A HN 0.761 nan 8.150 nan 0.000 0.492 117 F N 2.385 122.259 119.950 -0.126 0.000 2.467 117 F HA 0.712 5.236 4.527 -0.005 0.000 0.336 117 F C -0.534 175.168 175.800 -0.163 0.000 1.123 117 F CA -0.904 57.020 58.000 -0.128 0.000 0.964 117 F CB 1.107 40.041 39.000 -0.110 0.000 1.136 117 F HN 0.522 nan 8.300 nan 0.000 0.447 118 I N 3.876 123.975 120.570 -0.785 0.000 2.802 118 I HA 0.559 4.726 4.170 -0.006 0.000 0.298 118 I C -1.268 174.391 176.117 -0.763 0.000 1.176 118 I CA -0.158 60.774 61.300 -0.614 0.000 1.025 118 I CB 2.119 39.895 38.000 -0.373 0.000 1.243 118 I HN 0.546 nan 8.210 nan 0.000 0.424 119 S N 3.006 118.437 115.700 -0.448 0.000 2.599 119 S HA 0.573 5.040 4.470 -0.006 0.000 0.294 119 S C -1.044 173.445 174.600 -0.185 0.000 1.094 119 S CA -0.647 57.373 58.200 -0.300 0.000 0.931 119 S CB 1.982 65.075 63.200 -0.179 0.000 1.093 119 S HN 0.552 nan 8.310 nan 0.000 0.488 120 S N 1.218 116.750 115.700 -0.280 0.000 2.498 120 S HA 0.394 4.860 4.470 -0.006 0.000 0.317 120 S C -1.047 173.250 174.600 -0.506 0.000 1.090 120 S CA -0.517 57.487 58.200 -0.325 0.000 1.089 120 S CB 0.469 63.448 63.200 -0.369 0.000 0.997 120 S HN 0.690 nan 8.310 nan 0.000 0.470 121 H N 2.286 121.080 119.070 -0.460 0.000 2.562 121 H HA 0.365 4.917 4.556 -0.006 0.000 0.314 121 H C 0.188 175.298 175.328 -0.364 0.000 1.079 121 H CA -0.131 55.756 56.048 -0.269 0.000 1.349 121 H CB 0.352 30.094 29.762 -0.034 0.000 1.432 121 H HN 0.632 nan 8.280 nan 0.000 0.479 122 H N 6.264 124.891 119.070 -0.739 0.000 2.567 122 H HA 0.158 4.710 4.556 -0.006 0.000 0.267 122 H C -0.863 173.705 175.328 -1.268 0.000 1.148 122 H CA -0.000 55.504 56.048 -0.907 0.000 1.031 122 H CB -0.178 29.051 29.762 -0.888 0.000 1.691 122 H HN 0.386 nan 8.280 nan 0.000 0.588 123 F N -1.299 118.328 119.950 -0.538 0.000 2.603 123 F HA 0.223 4.746 4.527 -0.006 0.000 0.317 123 F C 1.682 177.402 175.800 -0.133 0.000 1.066 123 F CA -0.946 56.894 58.000 -0.266 0.000 0.941 123 F CB 1.220 40.147 39.000 -0.121 0.000 1.291 123 F HN -0.302 nan 8.300 nan 0.000 0.472 124 T N -0.290 114.280 114.554 0.027 0.000 2.881 124 T HA -0.056 4.291 4.350 -0.006 0.000 0.270 124 T C 0.892 175.759 174.700 0.279 0.000 1.068 124 T CA 1.689 63.735 62.100 -0.090 0.000 1.131 124 T CB -0.367 68.147 68.868 -0.590 0.000 0.871 124 T HN 0.754 nan 8.240 nan 0.000 0.479 125 T N 0.139 114.914 114.554 0.368 0.000 2.810 125 T HA 0.483 4.830 4.350 -0.006 0.000 0.277 125 T C 0.061 174.986 174.700 0.376 0.000 0.973 125 T CA -0.954 61.349 62.100 0.337 0.000 0.949 125 T CB 0.806 69.845 68.868 0.285 0.000 1.075 125 T HN 0.134 nan 8.240 nan 0.000 0.537 126 R N 1.503 122.119 120.500 0.194 0.000 2.297 126 R HA 0.370 4.707 4.340 -0.006 0.000 0.308 126 R C -2.309 174.008 176.300 0.029 0.000 1.029 126 R CA -1.870 54.276 56.100 0.078 0.000 0.929 126 R CB 0.264 30.579 30.300 0.026 0.000 1.046 126 R HN 0.552 nan 8.270 nan 0.000 0.461 127 P HA -0.118 nan 4.420 nan 0.000 0.264 127 P C 0.727 178.035 177.300 0.013 0.000 1.173 127 P CA 0.200 63.211 63.100 -0.148 0.000 0.761 127 P CB 0.596 32.163 31.700 -0.222 0.000 0.794 128 V N 2.546 122.501 119.914 0.069 0.000 2.453 128 V HA -0.151 3.966 4.120 -0.006 0.000 0.247 128 V C 0.832 176.960 176.094 0.056 0.000 1.048 128 V CA 1.731 64.066 62.300 0.059 0.000 1.049 128 V CB -0.991 30.873 31.823 0.068 0.000 0.672 128 V HN 0.602 nan 8.190 nan 0.000 0.457 129 N N 0.714 119.468 118.700 0.090 0.000 2.898 129 N HA 0.249 4.986 4.740 -0.006 0.000 0.245 129 N C -2.141 173.411 175.510 0.070 0.000 1.185 129 N CA -1.106 52.004 53.050 0.099 0.000 0.879 129 N CB 1.414 40.042 38.487 0.235 0.000 1.157 129 N HN 0.202 nan 8.380 nan 0.000 0.503 130 P HA -0.085 nan 4.420 nan 0.000 0.221 130 P C 0.214 177.523 177.300 0.014 0.000 1.150 130 P CA 0.608 63.736 63.100 0.046 0.000 0.800 130 P CB 0.430 32.167 31.700 0.061 0.000 0.787 131 V N 1.075 120.965 119.914 -0.039 0.000 2.479 131 V HA 0.356 4.473 4.120 -0.006 0.000 0.281 131 V C 1.588 177.499 176.094 -0.305 0.000 1.031 131 V CA 1.116 63.315 62.300 -0.168 0.000 1.038 131 V CB -0.401 31.342 31.823 -0.133 0.000 0.981 131 V HN 0.506 nan 8.190 nan 0.000 0.478 132 G N 3.363 111.684 108.800 -0.798 0.000 2.160 132 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.244 132 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.244 132 G C 0.199 174.960 174.900 -0.233 0.000 1.022 132 G CA 0.042 44.502 45.100 -1.066 0.000 0.741 132 G HN 0.902 nan 8.290 nan 0.000 0.508 133 C N 1.560 120.888 119.300 0.046 0.000 2.365 133 C HA 0.901 5.358 4.460 -0.006 0.000 0.351 133 C C 1.080 176.131 174.990 0.101 0.000 1.240 133 C CA 0.561 59.595 59.018 0.027 0.000 2.062 133 C CB 0.501 28.170 27.740 -0.119 0.000 2.387 133 C HN 1.056 nan 8.230 nan 0.000 0.537 134 T N 2.892 117.353 114.554 -0.154 0.000 2.912 134 T HA 0.676 5.022 4.350 -0.006 0.000 0.288 134 T C -1.230 173.189 174.700 -0.469 0.000 1.030 134 T CA -0.395 61.587 62.100 -0.197 0.000 1.020 134 T CB 1.164 70.071 68.868 0.065 0.000 1.056 134 T HN 0.635 nan 8.240 nan 0.000 0.480 135 Y N 0.375 120.716 120.300 0.068 0.000 2.468 135 Y HA 0.450 4.997 4.550 -0.004 0.000 0.342 135 Y C 1.696 177.610 175.900 0.024 0.000 1.021 135 Y CA -1.040 57.094 58.100 0.057 0.000 1.079 135 Y CB 2.214 40.705 38.460 0.052 0.000 1.226 135 Y HN 0.827 nan 8.280 nan 0.000 0.460 136 S N -0.504 115.298 115.700 0.170 0.000 2.489 136 S HA 0.056 4.523 4.470 -0.006 0.000 0.228 136 S C 0.373 174.999 174.600 0.043 0.000 0.995 136 S CA 0.411 58.660 58.200 0.081 0.000 0.934 136 S CB -0.263 62.971 63.200 0.056 0.000 0.771 136 S HN 0.594 nan 8.310 nan 0.000 0.522 137 S N -0.067 115.674 115.700 0.069 0.000 2.570 137 S HA 0.516 4.983 4.470 -0.006 0.000 0.270 137 S C 0.146 174.758 174.600 0.021 0.000 1.149 137 S CA -1.130 57.085 58.200 0.024 0.000 0.837 137 S CB 1.416 64.605 63.200 -0.019 0.000 1.124 137 S HN 0.062 nan 8.310 nan 0.000 0.465 138 R N 0.589 121.088 120.500 -0.002 0.000 2.159 138 R HA -0.042 4.294 4.340 -0.006 0.000 0.237 138 R C 2.115 178.386 176.300 -0.049 0.000 1.131 138 R CA 1.582 57.668 56.100 -0.024 0.000 0.982 138 R CB -0.605 29.683 30.300 -0.019 0.000 0.868 138 R HN 0.773 nan 8.270 nan 0.000 0.453 139 A N 0.365 123.158 122.820 -0.044 0.000 2.030 139 A HA -0.076 4.241 4.320 -0.006 0.000 0.215 139 A C 2.012 179.559 177.584 -0.061 0.000 1.164 139 A CA 0.345 52.353 52.037 -0.049 0.000 0.697 139 A CB -0.074 18.895 19.000 -0.052 0.000 0.827 139 A HN 0.250 nan 8.150 nan 0.000 0.457 140 Q N 0.079 119.838 119.800 -0.067 0.000 2.096 140 Q HA -0.152 4.185 4.340 -0.006 0.000 0.197 140 Q C 2.270 178.166 176.000 -0.173 0.000 0.964 140 Q CA 1.277 57.050 55.803 -0.049 0.000 0.838 140 Q CB -0.186 28.559 28.738 0.012 0.000 0.906 140 Q HN 0.673 nan 8.270 nan 0.000 0.444 141 R N 0.112 120.428 120.500 -0.307 0.000 2.097 141 R HA -0.203 4.134 4.340 -0.006 0.000 0.236 141 R C 2.148 178.172 176.300 -0.460 0.000 1.135 141 R CA 1.876 57.529 56.100 -0.744 0.000 0.934 141 R CB -0.491 29.574 30.300 -0.391 0.000 0.846 141 R HN 0.296 nan 8.270 nan 0.000 0.431 142 A N -0.302 122.395 122.820 -0.206 0.000 1.933 142 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 142 A C 2.005 179.551 177.584 -0.064 0.000 1.175 142 A CA 1.842 53.812 52.037 -0.112 0.000 0.628 142 A CB -0.850 18.118 19.000 -0.053 0.000 0.814 142 A HN 0.708 nan 8.150 nan 0.000 0.444 143 H N -1.265 117.727 119.070 -0.130 0.000 2.457 143 H HA -0.080 4.473 4.556 -0.006 0.000 0.294 143 H C 1.404 176.690 175.328 -0.070 0.000 1.064 143 H CA 1.952 57.950 56.048 -0.085 0.000 1.330 143 H CB -0.238 29.468 29.762 -0.093 0.000 1.395 143 H HN 0.418 nan 8.280 nan 0.000 0.541 144 C N 0.070 119.309 119.300 -0.100 0.000 2.791 144 C HA 0.409 4.866 4.460 -0.006 0.000 0.270 144 C C 1.684 176.604 174.990 -0.117 0.000 1.257 144 C CA 0.486 59.446 59.018 -0.097 0.000 1.699 144 C CB -0.662 27.070 27.740 -0.012 0.000 1.904 144 C HN 0.890 nan 8.230 nan 0.000 0.603 145 G N 1.116 109.835 108.800 -0.136 0.000 2.160 145 G HA2 -0.117 3.840 3.960 -0.006 0.000 0.251 145 G HA3 -0.117 3.840 3.960 -0.006 0.000 0.251 145 G C 0.398 175.261 174.900 -0.061 0.000 1.008 145 G CA 0.144 45.193 45.100 -0.085 0.000 0.724 145 G HN 0.816 nan 8.290 nan 0.000 0.514 146 G N -0.177 108.532 108.800 -0.152 0.000 2.554 146 G HA2 0.622 4.578 3.960 -0.006 0.000 0.238 146 G HA3 0.622 4.578 3.960 -0.006 0.000 0.238 146 G C 0.918 175.827 174.900 0.015 0.000 1.259 146 G CA 0.501 45.580 45.100 -0.036 0.000 0.843 146 G HN 1.193 nan 8.290 nan 0.000 0.582 147 G N -0.315 108.558 108.800 0.122 0.000 2.599 147 G HA2 0.315 4.271 3.960 -0.006 0.000 0.264 147 G HA3 0.315 4.271 3.960 -0.006 0.000 0.264 147 G C 0.407 175.344 174.900 0.062 0.000 1.200 147 G CA -0.304 44.852 45.100 0.093 0.000 0.896 147 G HN 0.445 nan 8.290 nan 0.000 0.536 148 D N -0.696 119.726 120.400 0.037 0.000 2.347 148 D HA -0.015 4.621 4.640 -0.006 0.000 0.215 148 D C 1.250 177.544 176.300 -0.010 0.000 0.976 148 D CA 0.604 54.609 54.000 0.007 0.000 0.884 148 D CB 0.343 41.145 40.800 0.003 0.000 0.915 148 D HN 0.277 nan 8.370 nan 0.000 0.526 149 D N -0.085 120.319 120.400 0.007 0.000 2.346 149 D HA 0.115 4.751 4.640 -0.006 0.000 0.206 149 D C 0.439 176.608 176.300 -0.217 0.000 1.001 149 D CA 0.077 54.044 54.000 -0.054 0.000 0.871 149 D CB 0.005 40.829 40.800 0.040 0.000 0.943 149 D HN -0.008 nan 8.370 nan 0.000 0.518 150 A N 2.394 125.157 122.820 -0.095 0.000 2.526 150 A HA 0.242 4.559 4.320 -0.006 0.000 0.267 150 A C -2.177 175.273 177.584 -0.223 0.000 1.095 150 A CA -0.697 51.246 52.037 -0.156 0.000 0.775 150 A CB -0.266 18.933 19.000 0.330 0.000 1.036 150 A HN -0.027 nan 8.150 nan 0.000 0.510 151 P HA 0.274 nan 4.420 nan 0.000 0.270 151 P C -0.706 176.511 177.300 -0.137 0.000 1.223 151 P CA -0.163 62.724 63.100 -0.356 0.000 0.785 151 P CB 0.753 32.152 31.700 -0.502 0.000 0.923 152 V N 3.538 123.390 119.914 -0.103 0.000 2.376 152 V HA 0.428 4.545 4.120 -0.006 0.000 0.287 152 V C 0.019 176.067 176.094 -0.077 0.000 1.015 152 V CA -0.223 62.066 62.300 -0.019 0.000 0.834 152 V CB 0.856 32.686 31.823 0.011 0.000 1.001 152 V HN 0.366 nan 8.190 nan 0.000 0.428 153 I N 7.274 127.794 120.570 -0.083 0.000 2.468 153 I HA 0.417 4.583 4.170 -0.006 0.000 0.284 153 I C -2.364 173.737 176.117 -0.026 0.000 1.038 153 I CA -1.749 59.459 61.300 -0.155 0.000 1.083 153 I CB 2.795 40.476 38.000 -0.532 0.000 1.223 153 I HN 0.416 nan 8.210 nan 0.000 0.443 154 P HA 0.266 nan 4.420 nan 0.000 0.275 154 P C -0.136 177.178 177.300 0.022 0.000 1.266 154 P CA -0.379 62.722 63.100 0.002 0.000 0.793 154 P CB 1.142 32.837 31.700 -0.009 0.000 1.074 155 I N 2.297 122.812 120.570 -0.091 0.000 2.668 155 I HA 0.028 4.195 4.170 -0.006 0.000 0.285 155 I C -1.615 174.511 176.117 0.016 0.000 1.168 155 I CA -1.104 60.174 61.300 -0.037 0.000 1.424 155 I CB -0.058 37.860 38.000 -0.136 0.000 1.377 155 I HN 0.252 nan 8.210 nan 0.000 0.560 156 P HA 0.202 nan 4.420 nan 0.000 0.284 156 P C -0.973 176.430 177.300 0.171 0.000 1.253 156 P CA -0.233 62.995 63.100 0.213 0.000 0.800 156 P CB 1.966 33.817 31.700 0.251 0.000 0.961 157 V N 2.150 122.185 119.914 0.202 0.000 2.709 157 V HA 0.400 4.516 4.120 -0.006 0.000 0.308 157 V C -1.328 174.847 176.094 0.134 0.000 1.062 157 V CA -0.694 61.681 62.300 0.125 0.000 0.901 157 V CB 2.004 33.836 31.823 0.015 0.000 1.003 157 V HN 0.486 nan 8.190 nan 0.000 0.425 158 D N 6.928 127.352 120.400 0.040 0.000 2.373 158 D HA 0.515 5.151 4.640 -0.006 0.000 0.227 158 D C -1.858 174.397 176.300 -0.076 0.000 1.091 158 D CA -2.195 51.615 54.000 -0.316 0.000 0.840 158 D CB 2.411 42.917 40.800 -0.490 0.000 1.060 158 D HN 0.279 nan 8.370 nan 0.000 0.502 159 P HA -0.101 nan 4.420 nan 0.000 0.218 159 P C 0.889 178.218 177.300 0.047 0.000 1.146 159 P CA 0.998 64.131 63.100 0.055 0.000 0.813 159 P CB 0.202 31.934 31.700 0.054 0.000 0.778 160 A N -0.567 122.233 122.820 -0.034 0.000 2.172 160 A HA -0.117 4.199 4.320 -0.006 0.000 0.216 160 A C 2.045 179.601 177.584 -0.047 0.000 1.154 160 A CA 1.044 53.064 52.037 -0.029 0.000 0.701 160 A CB -0.635 18.341 19.000 -0.040 0.000 0.789 160 A HN 0.031 nan 8.150 nan 0.000 0.465 161 R N -1.847 118.612 120.500 -0.068 0.000 2.280 161 R HA 0.203 4.539 4.340 -0.006 0.000 0.195 161 R C -0.575 175.344 176.300 -0.636 0.000 0.935 161 R CA 0.305 56.253 56.100 -0.253 0.000 1.033 161 R CB -0.104 30.079 30.300 -0.196 0.000 0.964 161 R HN 0.596 nan 8.270 nan 0.000 0.489 162 Y N -0.186 120.072 120.300 -0.070 0.000 2.659 162 Y HA 0.395 4.941 4.550 -0.006 0.000 0.333 162 Y C 0.696 176.569 175.900 -0.046 0.000 1.064 162 Y CA -1.145 56.905 58.100 -0.083 0.000 1.141 162 Y CB 0.765 39.154 38.460 -0.119 0.000 1.316 162 Y HN -0.398 nan 8.280 nan 0.000 0.509 163 R N 1.026 121.603 120.500 0.128 0.000 2.438 163 R HA 0.307 4.644 4.340 -0.006 0.000 0.287 163 R C -0.209 176.124 176.300 0.056 0.000 1.077 163 R CA -0.192 55.946 56.100 0.063 0.000 1.034 163 R CB 0.806 31.139 30.300 0.055 0.000 0.993 163 R HN 0.864 nan 8.270 nan 0.000 0.459 164 S N 0.594 116.314 115.700 0.034 0.000 2.758 164 S HA 0.477 4.943 4.470 -0.006 0.000 0.292 164 S C 1.176 175.784 174.600 0.013 0.000 1.131 164 S CA -0.347 57.868 58.200 0.024 0.000 0.997 164 S CB 1.546 64.758 63.200 0.020 0.000 1.111 164 S HN 0.570 nan 8.310 nan 0.000 0.552 165 A N 0.914 123.738 122.820 0.006 0.000 1.877 165 A HA 0.142 4.458 4.320 -0.006 0.000 0.216 165 A C 2.346 179.931 177.584 0.002 0.000 1.186 165 A CA 1.871 53.908 52.037 -0.000 0.000 0.620 165 A CB -1.788 17.209 19.000 -0.005 0.000 0.822 165 A HN 1.411 nan 8.150 nan 0.000 0.443 166 A N -0.240 122.582 122.820 0.004 0.000 2.084 166 A HA -0.219 4.097 4.320 -0.006 0.000 0.221 166 A C 1.593 179.180 177.584 0.006 0.000 1.161 166 A CA 1.943 53.982 52.037 0.004 0.000 0.653 166 A CB -0.570 18.433 19.000 0.005 0.000 0.802 166 A HN 0.499 nan 8.150 nan 0.000 0.457 167 D N -0.640 119.765 120.400 0.008 0.000 2.277 167 D HA -0.040 4.596 4.640 -0.006 0.000 0.208 167 D C 0.447 176.753 176.300 0.010 0.000 0.962 167 D CA 0.611 54.617 54.000 0.010 0.000 0.865 167 D CB -0.338 40.471 40.800 0.015 0.000 0.939 167 D HN 0.607 nan 8.370 nan 0.000 0.510 168 Q N -0.029 119.775 119.800 0.007 0.000 2.385 168 Q HA -0.181 4.156 4.340 -0.006 0.000 0.311 168 Q C -0.407 175.598 176.000 0.008 0.000 1.259 168 Q CA -0.171 55.635 55.803 0.005 0.000 0.921 168 Q CB -1.544 27.196 28.738 0.003 0.000 1.209 168 Q HN 0.140 nan 8.270 nan 0.000 0.473 169 V N 0.388 120.309 119.914 0.012 0.000 2.694 169 V HA 0.131 4.248 4.120 -0.006 0.000 0.306 169 V C 0.968 177.068 176.094 0.010 0.000 1.054 169 V CA 0.695 63.005 62.300 0.017 0.000 1.161 169 V CB 0.781 32.619 31.823 0.026 0.000 0.916 169 V HN 0.445 nan 8.190 nan 0.000 0.490 170 A N 6.296 129.125 122.820 0.014 0.000 2.362 170 A HA 0.426 4.743 4.320 -0.006 0.000 0.276 170 A C 0.368 177.949 177.584 -0.005 0.000 1.153 170 A CA -0.639 51.401 52.037 0.006 0.000 0.813 170 A CB 0.143 19.151 19.000 0.013 0.000 1.081 170 A HN 0.722 nan 8.150 nan 0.000 0.507 171 K N 2.462 122.846 120.400 -0.026 0.000 2.382 171 K HA 0.196 4.513 4.320 -0.006 0.000 0.275 171 K C 0.255 176.806 176.600 -0.082 0.000 1.009 171 K CA 0.169 56.416 56.287 -0.067 0.000 0.970 171 K CB 0.612 33.084 32.500 -0.047 0.000 0.934 171 K HN 0.759 nan 8.250 nan 0.000 0.479 172 E N 1.267 121.349 120.200 -0.197 0.000 2.303 172 E HA 0.162 4.509 4.350 -0.006 0.000 0.254 172 E C 0.051 176.492 176.600 -0.264 0.000 0.979 172 E CA -0.692 55.594 56.400 -0.188 0.000 0.843 172 E CB 0.761 30.372 29.700 -0.149 0.000 1.245 172 E HN 0.327 nan 8.360 nan 0.000 0.413 173 D N 0.066 120.373 120.400 -0.154 0.000 2.347 173 D HA 0.047 4.683 4.640 -0.006 0.000 0.213 173 D C 0.556 176.779 176.300 -0.128 0.000 0.985 173 D CA 0.279 54.177 54.000 -0.171 0.000 0.879 173 D CB -0.113 40.628 40.800 -0.099 0.000 0.919 173 D HN 0.234 nan 8.370 nan 0.000 0.526 174 F N 0.567 120.522 119.950 0.008 0.000 2.410 174 F HA 0.399 4.922 4.527 -0.006 0.000 0.334 174 F C 0.010 175.856 175.800 0.077 0.000 1.134 174 F CA -1.184 56.834 58.000 0.029 0.000 1.227 174 F CB 0.293 39.314 39.000 0.036 0.000 1.194 174 F HN -0.343 nan 8.300 nan 0.000 0.571 175 L N 3.155 124.595 121.223 0.361 0.000 2.360 175 L HA 0.552 4.888 4.340 -0.006 0.000 0.271 175 L C -0.750 176.374 176.870 0.423 0.000 1.057 175 L CA -1.163 53.871 54.840 0.323 0.000 0.803 175 L CB 1.593 43.801 42.059 0.249 0.000 1.207 175 L HN 0.708 nan 8.230 nan 0.000 0.445 176 L N 2.243 123.666 121.223 0.333 0.000 2.356 176 L HA 0.523 4.859 4.340 -0.006 0.000 0.277 176 L C -1.268 175.727 176.870 0.208 0.000 0.996 176 L CA -0.087 54.931 54.840 0.295 0.000 0.822 176 L CB 1.576 43.830 42.059 0.326 0.000 1.256 176 L HN 0.362 nan 8.230 nan 0.000 0.413 177 F N 6.441 126.428 119.950 0.062 0.000 2.444 177 F HA 0.679 5.202 4.527 -0.006 0.000 0.342 177 F C -0.564 175.251 175.800 0.024 0.000 1.121 177 F CA -0.744 57.273 58.000 0.029 0.000 0.997 177 F CB 1.679 40.692 39.000 0.021 0.000 1.130 177 F HN 0.568 nan 8.300 nan 0.000 0.454 178 M N 6.689 125.939 119.600 -0.583 0.000 1.998 178 M HA 0.668 5.145 4.480 -0.006 0.000 0.289 178 M C -0.803 175.215 176.300 -0.470 0.000 0.886 178 M CA -0.218 54.888 55.300 -0.323 0.000 0.853 178 M CB 0.632 33.129 32.600 -0.173 0.000 1.462 178 M HN 0.710 nan 8.290 nan 0.000 0.375 179 G N 1.647 110.242 108.800 -0.342 0.000 2.349 179 G HA2 0.312 4.269 3.960 -0.006 0.000 0.294 179 G HA3 0.312 4.269 3.960 -0.006 0.000 0.294 179 G C -1.625 173.318 174.900 0.071 0.000 1.380 179 G CA -1.208 43.802 45.100 -0.149 0.000 0.811 179 G HN 0.407 nan 8.290 nan 0.000 0.519 180 R N 0.230 120.672 120.500 -0.096 0.000 2.446 180 R HA 0.196 4.533 4.340 -0.006 0.000 0.314 180 R C 0.287 176.608 176.300 0.035 0.000 1.003 180 R CA -0.093 55.849 56.100 -0.262 0.000 1.018 180 R CB 0.487 30.552 30.300 -0.391 0.000 0.945 180 R HN 0.249 nan 8.270 nan 0.000 0.419 181 V N 4.083 124.030 119.914 0.054 0.000 2.304 181 V HA -0.034 4.083 4.120 -0.006 0.000 0.239 181 V C 0.078 176.277 176.094 0.175 0.000 1.201 181 V CA 0.818 63.176 62.300 0.097 0.000 1.254 181 V CB -0.287 31.600 31.823 0.107 0.000 1.335 181 V HN 0.657 nan 8.190 nan 0.000 0.491 182 S N 5.083 120.825 115.700 0.070 0.000 2.546 182 S HA 0.429 4.896 4.470 -0.006 0.000 0.272 182 S C -1.969 172.366 174.600 -0.443 0.000 1.140 182 S CA -0.798 57.295 58.200 -0.178 0.000 0.920 182 S CB 2.479 65.556 63.200 -0.205 0.000 1.083 182 S HN 0.295 nan 8.310 nan 0.000 0.476 183 P HA -0.210 nan 4.420 nan 0.000 0.217 183 P C 1.247 178.414 177.300 -0.222 0.000 1.148 183 P CA 1.298 63.997 63.100 -0.669 0.000 0.834 183 P CB -0.128 31.256 31.700 -0.526 0.000 0.783 184 H N -1.786 117.109 119.070 -0.291 0.000 2.535 184 H HA 0.176 4.729 4.556 -0.006 0.000 0.273 184 H C 0.971 176.063 175.328 -0.393 0.000 0.983 184 H CA 0.689 56.477 56.048 -0.434 0.000 1.238 184 H CB -0.264 28.935 29.762 -0.938 0.000 1.412 184 H HN 0.057 nan 8.280 nan 0.000 0.562 185 K N 0.859 120.871 120.400 -0.647 0.000 2.444 185 K HA 0.103 4.420 4.320 -0.006 0.000 0.193 185 K C 1.064 177.738 176.600 0.123 0.000 1.024 185 K CA 0.508 56.668 56.287 -0.212 0.000 1.077 185 K CB -0.112 32.310 32.500 -0.130 0.000 0.833 185 K HN 0.524 nan 8.250 nan 0.000 0.517 186 G N 1.861 110.710 108.800 0.083 0.000 2.323 186 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.292 186 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.292 186 G C 1.036 176.041 174.900 0.174 0.000 1.040 186 G CA 0.515 45.725 45.100 0.182 0.000 0.942 186 G HN 0.378 nan 8.290 nan 0.000 0.506 187 A N -0.709 122.136 122.820 0.043 0.000 1.978 187 A HA 0.079 4.395 4.320 -0.006 0.000 0.220 187 A C 2.380 179.838 177.584 -0.209 0.000 1.170 187 A CA 2.162 53.931 52.037 -0.447 0.000 0.636 187 A CB -0.134 18.470 19.000 -0.661 0.000 0.810 187 A HN 1.440 nan 8.150 nan 0.000 0.448 188 L N -0.611 120.604 121.223 -0.013 0.000 2.072 188 L HA -0.052 4.285 4.340 -0.006 0.000 0.205 188 L C 2.091 179.030 176.870 0.114 0.000 1.079 188 L CA 2.325 57.172 54.840 0.011 0.000 0.752 188 L CB -0.356 41.751 42.059 0.080 0.000 0.906 188 L HN 0.346 nan 8.230 nan 0.000 0.436 189 E N -0.045 120.264 120.200 0.181 0.000 2.152 189 E HA -0.078 4.268 4.350 -0.006 0.000 0.192 189 E C 2.213 178.957 176.600 0.240 0.000 0.983 189 E CA 1.179 57.747 56.400 0.280 0.000 0.818 189 E CB -0.400 29.492 29.700 0.320 0.000 0.758 189 E HN 0.617 nan 8.360 nan 0.000 0.467 190 A N 0.973 123.871 122.820 0.131 0.000 1.902 190 A HA -0.113 4.204 4.320 -0.006 0.000 0.217 190 A C 2.345 179.960 177.584 0.052 0.000 1.181 190 A CA 1.809 53.902 52.037 0.093 0.000 0.623 190 A CB -0.768 18.327 19.000 0.160 0.000 0.818 190 A HN 0.295 nan 8.150 nan 0.000 0.443 191 A N -0.396 122.389 122.820 -0.057 0.000 1.969 191 A HA 0.269 4.585 4.320 -0.006 0.000 0.218 191 A C 2.378 179.645 177.584 -0.529 0.000 1.169 191 A CA 1.676 53.600 52.037 -0.188 0.000 0.635 191 A CB -0.772 18.145 19.000 -0.138 0.000 0.810 191 A HN 1.026 nan 8.150 nan 0.000 0.445 192 A N -1.712 120.784 122.820 -0.539 0.000 2.066 192 A HA 0.098 4.415 4.320 -0.006 0.000 0.218 192 A C 1.879 179.475 177.584 0.019 0.000 1.157 192 A CA 1.277 52.961 52.037 -0.588 0.000 0.670 192 A CB -0.540 18.465 19.000 0.009 0.000 0.804 192 A HN 0.663 nan 8.150 nan 0.000 0.453 193 F N 0.232 120.090 119.950 -0.153 0.000 2.262 193 F HA 0.243 4.766 4.527 -0.005 0.000 0.292 193 F C 2.394 178.069 175.800 -0.207 0.000 1.081 193 F CA 0.911 58.703 58.000 -0.347 0.000 1.355 193 F CB -0.205 38.407 39.000 -0.647 0.000 1.069 193 F HN 0.205 nan 8.300 nan 0.000 0.506 194 A N -0.374 122.454 122.820 0.014 0.000 1.933 194 A HA -0.284 4.033 4.320 -0.006 0.000 0.218 194 A C 1.958 179.462 177.584 -0.133 0.000 1.175 194 A CA 2.090 54.099 52.037 -0.048 0.000 0.628 194 A CB -1.435 17.602 19.000 0.063 0.000 0.814 194 A HN 0.694 nan 8.150 nan 0.000 0.444 195 H N -0.217 118.735 119.070 -0.196 0.000 2.423 195 H HA 0.142 4.694 4.556 -0.006 0.000 0.297 195 H C 1.988 177.237 175.328 -0.131 0.000 1.075 195 H CA 1.585 57.548 56.048 -0.142 0.000 1.342 195 H CB -0.176 29.487 29.762 -0.166 0.000 1.395 195 H HN 0.369 nan 8.280 nan 0.000 0.530 196 A N -0.491 122.158 122.820 -0.285 0.000 2.014 196 A HA -0.071 4.246 4.320 -0.006 0.000 0.218 196 A C 2.218 179.584 177.584 -0.363 0.000 1.163 196 A CA 1.166 53.027 52.037 -0.294 0.000 0.652 196 A CB -0.786 18.128 19.000 -0.142 0.000 0.808 196 A HN 0.636 nan 8.150 nan 0.000 0.449 197 C N -1.217 117.813 119.300 -0.449 0.000 2.697 197 C HA 0.479 4.935 4.460 -0.006 0.000 0.267 197 C C 1.795 176.636 174.990 -0.248 0.000 1.278 197 C CA -0.098 58.700 59.018 -0.368 0.000 1.708 197 C CB -1.019 26.453 27.740 -0.446 0.000 1.860 197 C HN 1.063 nan 8.230 nan 0.000 0.589 198 G N 1.562 110.215 108.800 -0.245 0.000 2.198 198 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.257 198 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.257 198 G C -0.158 174.675 174.900 -0.112 0.000 1.042 198 G CA -0.205 44.791 45.100 -0.174 0.000 0.791 198 G HN 0.506 nan 8.290 nan 0.000 0.502 199 R N -0.646 119.795 120.500 -0.098 0.000 2.711 199 R HA 0.514 4.851 4.340 -0.006 0.000 0.284 199 R C 0.237 176.546 176.300 0.015 0.000 0.968 199 R CA -1.104 54.967 56.100 -0.048 0.000 0.924 199 R CB 1.010 31.277 30.300 -0.054 0.000 1.162 199 R HN 0.106 nan 8.270 nan 0.000 0.465 200 R N 1.327 121.859 120.500 0.053 0.000 2.543 200 R HA 0.176 4.512 4.340 -0.006 0.000 0.277 200 R C -0.183 176.192 176.300 0.125 0.000 1.074 200 R CA -0.632 55.518 56.100 0.085 0.000 1.076 200 R CB 0.007 30.365 30.300 0.095 0.000 0.993 200 R HN 0.316 nan 8.270 nan 0.000 0.459 201 L N 3.274 124.552 121.223 0.091 0.000 2.294 201 L HA 0.261 4.598 4.340 -0.006 0.000 0.283 201 L C -0.694 176.207 176.870 0.051 0.000 1.015 201 L CA -0.492 54.409 54.840 0.102 0.000 0.831 201 L CB 1.684 43.785 42.059 0.070 0.000 1.217 201 L HN 0.283 nan 8.230 nan 0.000 0.420 202 V N 6.873 126.808 119.914 0.035 0.000 2.381 202 V HA 0.079 4.196 4.120 -0.006 0.000 0.257 202 V C 0.601 176.729 176.094 0.055 0.000 1.057 202 V CA -0.116 62.145 62.300 -0.064 0.000 1.013 202 V CB 0.589 32.214 31.823 -0.329 0.000 1.069 202 V HN 0.540 nan 8.190 nan 0.000 0.484 203 L N 5.791 127.047 121.223 0.054 0.000 2.385 203 L HA 0.441 4.778 4.340 -0.006 0.000 0.285 203 L C 0.632 177.591 176.870 0.149 0.000 1.125 203 L CA 0.018 54.921 54.840 0.104 0.000 0.890 203 L CB 0.621 42.678 42.059 -0.003 0.000 1.251 203 L HN 0.727 nan 8.230 nan 0.000 0.445 204 A N 3.508 126.467 122.820 0.231 0.000 2.292 204 A HA 0.846 5.163 4.320 -0.006 0.000 0.319 204 A C 0.228 177.935 177.584 0.204 0.000 1.206 204 A CA 0.232 52.365 52.037 0.160 0.000 0.835 204 A CB 1.349 20.402 19.000 0.089 0.000 1.164 204 A HN 0.847 nan 8.150 nan 0.000 0.505 205 G N 1.860 110.725 108.800 0.107 0.000 2.326 205 G HA2 0.336 4.293 3.960 -0.006 0.000 0.413 205 G HA3 0.336 4.293 3.960 -0.006 0.000 0.413 205 G C -3.551 171.301 174.900 -0.081 0.000 1.444 205 G CA -0.737 44.384 45.100 0.034 0.000 1.002 205 G HN 0.620 nan 8.290 nan 0.000 0.649 206 P HA 0.448 nan 4.420 nan 0.000 0.271 206 P C -0.103 176.957 177.300 -0.400 0.000 1.226 206 P CA 0.304 63.109 63.100 -0.492 0.000 0.765 206 P CB 1.314 32.375 31.700 -1.065 0.000 0.835 207 A N 4.144 126.842 122.820 -0.203 0.000 2.690 207 A HA 0.296 4.613 4.320 -0.006 0.000 0.342 207 A C 0.170 177.817 177.584 0.104 0.000 1.410 207 A CA -0.603 51.395 52.037 -0.065 0.000 0.958 207 A CB -0.470 18.427 19.000 -0.173 0.000 1.153 207 A HN 0.490 nan 8.150 nan 0.000 0.497 208 W N 0.589 121.861 121.300 -0.045 0.000 3.290 208 W HA 0.181 4.837 4.660 -0.007 0.000 0.287 208 W C -0.045 176.469 176.519 -0.008 0.000 1.288 208 W CA -0.202 57.117 57.345 -0.042 0.000 1.725 208 W CB 0.146 29.588 29.460 -0.029 0.000 1.103 208 W HN 0.616 nan 8.180 nan 0.000 0.670 209 E N 1.408 121.759 120.200 0.252 0.000 2.149 209 E HA 0.105 4.452 4.350 -0.006 0.000 0.255 209 E C -1.601 175.129 176.600 0.216 0.000 0.888 209 E CA -1.608 54.917 56.400 0.209 0.000 0.742 209 E CB 1.833 31.661 29.700 0.213 0.000 1.164 209 E HN -0.174 nan 8.360 nan 0.000 0.422 210 P HA -0.110 nan 4.420 nan 0.000 0.218 210 P C 0.654 178.068 177.300 0.190 0.000 1.152 210 P CA 0.961 64.145 63.100 0.141 0.000 0.826 210 P CB 0.518 32.260 31.700 0.070 0.000 0.790 211 E N -0.674 119.621 120.200 0.157 0.000 2.085 211 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 211 E C 2.130 178.835 176.600 0.175 0.000 0.994 211 E CA 1.161 57.644 56.400 0.138 0.000 0.801 211 E CB -1.193 28.574 29.700 0.111 0.000 0.743 211 E HN 0.289 nan 8.360 nan 0.000 0.453 212 Y N -0.217 120.137 120.300 0.091 0.000 2.200 212 Y HA -0.162 4.385 4.550 -0.005 0.000 0.290 212 Y C 1.951 177.905 175.900 0.090 0.000 1.137 212 Y CA 1.248 59.392 58.100 0.074 0.000 1.163 212 Y CB -0.359 38.145 38.460 0.072 0.000 0.988 212 Y HN 0.118 nan 8.280 nan 0.000 0.518 213 F N 0.917 120.827 119.950 -0.066 0.000 2.186 213 F HA -0.141 4.383 4.527 -0.005 0.000 0.299 213 F C 1.854 177.577 175.800 -0.128 0.000 1.090 213 F CA 1.925 59.836 58.000 -0.149 0.000 1.307 213 F CB -0.309 38.669 39.000 -0.036 0.000 1.019 213 F HN -0.013 nan 8.300 nan 0.000 0.489 214 D N 0.255 120.721 120.400 0.110 0.000 2.264 214 D HA -0.170 4.466 4.640 -0.006 0.000 0.208 214 D C 2.044 178.272 176.300 -0.121 0.000 0.966 214 D CA 1.001 55.001 54.000 -0.001 0.000 0.864 214 D CB -0.284 40.562 40.800 0.077 0.000 0.933 214 D HN 0.557 nan 8.370 nan 0.000 0.499 215 E N 0.314 120.427 120.200 -0.145 0.000 2.042 215 E HA -0.071 4.276 4.350 -0.006 0.000 0.189 215 E C 2.267 178.714 176.600 -0.255 0.000 0.974 215 E CA 0.161 56.464 56.400 -0.162 0.000 0.806 215 E CB 0.071 29.710 29.700 -0.102 0.000 0.769 215 E HN 0.150 nan 8.360 nan 0.000 0.451 216 I N 1.516 121.871 120.570 -0.358 0.000 2.113 216 I HA -0.374 3.793 4.170 -0.006 0.000 0.242 216 I C 2.765 178.693 176.117 -0.315 0.000 1.057 216 I CA 2.142 63.232 61.300 -0.350 0.000 1.314 216 I CB -0.797 36.896 38.000 -0.510 0.000 1.022 216 I HN 0.325 nan 8.210 nan 0.000 0.408 217 T N -1.353 112.963 114.554 -0.397 0.000 2.857 217 T HA -0.163 4.184 4.350 -0.006 0.000 0.266 217 T C 1.945 176.518 174.700 -0.212 0.000 1.048 217 T CA 0.841 62.755 62.100 -0.309 0.000 1.139 217 T CB -0.403 68.252 68.868 -0.356 0.000 0.874 217 T HN 0.295 nan 8.240 nan 0.000 0.455 218 R N 1.071 121.450 120.500 -0.202 0.000 2.083 218 R HA -0.016 4.320 4.340 -0.006 0.000 0.237 218 R C 2.733 178.886 176.300 -0.245 0.000 1.137 218 R CA 1.368 57.362 56.100 -0.177 0.000 0.951 218 R CB -0.078 30.136 30.300 -0.143 0.000 0.851 218 R HN 0.374 nan 8.270 nan 0.000 0.434 219 R N -1.736 118.549 120.500 -0.359 0.000 2.127 219 R HA -0.033 4.304 4.340 -0.006 0.000 0.217 219 R C 0.279 176.094 176.300 -0.808 0.000 1.074 219 R CA 0.924 56.645 56.100 -0.632 0.000 0.991 219 R CB 0.377 30.158 30.300 -0.865 0.000 0.895 219 R HN 0.240 nan 8.270 nan 0.000 0.450 220 Y N -1.405 118.779 120.300 -0.192 0.000 2.614 220 Y HA 0.317 4.863 4.550 -0.006 0.000 0.296 220 Y C 1.165 176.975 175.900 -0.150 0.000 0.942 220 Y CA -0.758 57.226 58.100 -0.193 0.000 1.111 220 Y CB 0.680 39.038 38.460 -0.169 0.000 1.182 220 Y HN 0.013 nan 8.280 nan 0.000 0.624 221 G N 0.059 108.823 108.800 -0.059 0.000 2.448 221 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.218 221 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.218 221 G C 1.653 176.539 174.900 -0.022 0.000 1.135 221 G CA 1.204 46.263 45.100 -0.069 0.000 0.784 221 G HN 0.452 nan 8.290 nan 0.000 0.543 222 S N -0.893 114.814 115.700 0.011 0.000 2.558 222 S HA 0.091 4.558 4.470 -0.006 0.000 0.217 222 S C 1.864 176.501 174.600 0.061 0.000 0.975 222 S CA 1.225 59.445 58.200 0.034 0.000 0.912 222 S CB 0.155 63.381 63.200 0.043 0.000 0.776 222 S HN 0.127 nan 8.310 nan 0.000 0.526 223 T N 1.454 116.056 114.554 0.079 0.000 3.033 223 T HA 0.256 4.603 4.350 -0.006 0.000 0.248 223 T C 0.551 175.274 174.700 0.039 0.000 1.040 223 T CA 0.636 62.785 62.100 0.082 0.000 1.133 223 T CB 0.323 69.264 68.868 0.120 0.000 0.895 223 T HN 0.418 nan 8.240 nan 0.000 0.465 224 V N 3.417 123.336 119.914 0.009 0.000 2.383 224 V HA 0.425 4.542 4.120 -0.006 0.000 0.275 224 V C -0.962 175.115 176.094 -0.028 0.000 1.036 224 V CA -0.826 61.459 62.300 -0.024 0.000 0.889 224 V CB 0.889 32.663 31.823 -0.081 0.000 0.985 224 V HN 0.369 nan 8.190 nan 0.000 0.459 225 E N 8.254 128.443 120.200 -0.017 0.000 2.014 225 E HA 0.391 4.738 4.350 -0.006 0.000 0.275 225 E C -2.702 173.897 176.600 -0.002 0.000 0.997 225 E CA -2.049 54.342 56.400 -0.016 0.000 0.804 225 E CB 0.846 30.526 29.700 -0.034 0.000 1.090 225 E HN 0.607 nan 8.360 nan 0.000 0.401 226 P HA 0.072 nan 4.420 nan 0.000 0.282 226 P C 0.252 177.600 177.300 0.080 0.000 1.262 226 P CA -0.174 62.992 63.100 0.109 0.000 0.773 226 P CB 0.454 32.321 31.700 0.278 0.000 0.879 227 I N -0.193 120.412 120.570 0.058 0.000 4.082 227 I HA 0.465 4.631 4.170 -0.006 0.000 0.337 227 I C 0.686 176.824 176.117 0.035 0.000 1.352 227 I CA -0.184 61.133 61.300 0.028 0.000 1.097 227 I CB -0.201 37.793 38.000 -0.011 0.000 1.048 227 I HN 0.495 nan 8.210 nan 0.000 0.393 228 G N 2.456 111.284 108.800 0.047 0.000 2.725 228 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.220 228 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.220 228 G C -0.500 174.418 174.900 0.029 0.000 1.357 228 G CA 0.086 45.203 45.100 0.029 0.000 0.866 228 G HN 0.761 nan 8.290 nan 0.000 0.548 229 E N -0.896 119.316 120.200 0.020 0.000 2.354 229 E HA 0.528 4.874 4.350 -0.006 0.000 0.269 229 E C 0.591 177.221 176.600 0.051 0.000 1.036 229 E CA -0.316 56.100 56.400 0.027 0.000 0.876 229 E CB 1.136 30.844 29.700 0.013 0.000 1.009 229 E HN 1.589 nan 8.360 nan 0.000 0.416 230 V N 0.502 120.457 119.914 0.068 0.000 3.102 230 V HA 1.000 5.117 4.120 -0.006 0.000 0.312 230 V C 0.005 176.155 176.094 0.094 0.000 1.135 230 V CA 0.033 62.374 62.300 0.069 0.000 1.022 230 V CB 1.481 33.336 31.823 0.054 0.000 1.056 230 V HN 0.866 nan 8.190 nan 0.000 0.436 231 G N -1.004 107.847 108.800 0.086 0.000 2.554 231 G HA2 0.749 4.706 3.960 -0.006 0.000 0.306 231 G HA3 0.749 4.706 3.960 -0.006 0.000 0.306 231 G C 0.211 175.163 174.900 0.087 0.000 1.320 231 G CA 0.062 45.229 45.100 0.111 0.000 0.800 231 G HN 2.318 nan 8.290 nan 0.000 0.481 232 G N -0.308 108.550 108.800 0.098 0.000 2.594 232 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.297 232 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.297 232 G C 1.057 175.986 174.900 0.049 0.000 1.273 232 G CA 1.065 46.205 45.100 0.067 0.000 0.974 232 G HN 0.875 nan 8.290 nan 0.000 0.552 233 E N 0.179 120.399 120.200 0.033 0.000 2.118 233 E HA -0.172 4.175 4.350 -0.006 0.000 0.195 233 E C 2.529 179.149 176.600 0.034 0.000 0.992 233 E CA 1.687 58.102 56.400 0.026 0.000 0.804 233 E CB -0.296 29.417 29.700 0.021 0.000 0.741 233 E HN 0.592 nan 8.360 nan 0.000 0.458 234 R N 1.024 121.548 120.500 0.039 0.000 2.092 234 R HA -0.064 4.273 4.340 -0.006 0.000 0.231 234 R C 2.411 178.742 176.300 0.051 0.000 1.119 234 R CA 1.342 57.467 56.100 0.042 0.000 0.970 234 R CB -0.129 30.191 30.300 0.033 0.000 0.864 234 R HN -0.001 nan 8.270 nan 0.000 0.440 235 R N 0.601 121.135 120.500 0.056 0.000 2.094 235 R HA -0.156 4.181 4.340 -0.006 0.000 0.239 235 R C 2.211 178.550 176.300 0.065 0.000 1.137 235 R CA 2.097 58.236 56.100 0.064 0.000 0.943 235 R CB -0.488 29.862 30.300 0.082 0.000 0.850 235 R HN 0.315 nan 8.270 nan 0.000 0.433 236 L N 0.678 121.930 121.223 0.050 0.000 1.990 236 L HA -0.264 4.073 4.340 -0.006 0.000 0.213 236 L C 2.129 179.045 176.870 0.076 0.000 1.072 236 L CA 1.711 56.583 54.840 0.053 0.000 0.755 236 L CB -0.712 41.346 42.059 -0.000 0.000 0.889 236 L HN 0.297 nan 8.230 nan 0.000 0.432 237 D N -0.174 120.268 120.400 0.071 0.000 2.178 237 D HA -0.114 4.523 4.640 -0.006 0.000 0.202 237 D C 2.372 178.755 176.300 0.140 0.000 0.974 237 D CA 0.952 55.005 54.000 0.088 0.000 0.841 237 D CB -0.085 40.761 40.800 0.076 0.000 0.953 237 D HN 0.258 nan 8.370 nan 0.000 0.478 238 L N -0.154 121.154 121.223 0.143 0.000 2.044 238 L HA -0.139 4.198 4.340 -0.006 0.000 0.205 238 L C 2.187 179.193 176.870 0.226 0.000 1.075 238 L CA 0.376 55.350 54.840 0.223 0.000 0.747 238 L CB -0.266 41.861 42.059 0.114 0.000 0.903 238 L HN 0.059 nan 8.230 nan 0.000 0.435 239 L N 0.072 121.371 121.223 0.126 0.000 2.043 239 L HA -0.220 4.117 4.340 -0.006 0.000 0.212 239 L C 2.708 179.611 176.870 0.056 0.000 1.075 239 L CA 2.244 57.128 54.840 0.073 0.000 0.752 239 L CB -1.464 40.622 42.059 0.045 0.000 0.891 239 L HN 0.234 nan 8.230 nan 0.000 0.432 240 A N -1.445 121.416 122.820 0.068 0.000 1.970 240 A HA -0.101 4.216 4.320 -0.006 0.000 0.216 240 A C 2.354 179.945 177.584 0.011 0.000 1.170 240 A CA 1.495 53.554 52.037 0.035 0.000 0.645 240 A CB -0.478 18.550 19.000 0.046 0.000 0.816 240 A HN 0.533 nan 8.150 nan 0.000 0.447 241 S N -0.600 115.125 115.700 0.041 0.000 2.524 241 S HA 0.523 4.989 4.470 -0.006 0.000 0.216 241 S C 1.004 175.447 174.600 -0.262 0.000 0.987 241 S CA 0.394 58.580 58.200 -0.024 0.000 0.909 241 S CB -0.542 62.713 63.200 0.091 0.000 0.781 241 S HN 0.820 nan 8.310 nan 0.000 0.521 242 A N 1.609 124.286 122.820 -0.238 0.000 2.520 242 A HA 0.292 4.609 4.320 -0.006 0.000 0.235 242 A C 0.995 178.399 177.584 -0.301 0.000 1.065 242 A CA 0.289 52.038 52.037 -0.480 0.000 0.764 242 A CB -0.261 18.738 19.000 -0.002 0.000 1.002 242 A HN 0.578 nan 8.150 nan 0.000 0.502 243 H N 1.100 119.924 119.070 -0.410 0.000 2.299 243 H HA 0.258 4.810 4.556 -0.006 0.000 0.302 243 H C 0.680 175.944 175.328 -0.107 0.000 1.078 243 H CA 2.250 58.175 56.048 -0.206 0.000 1.323 243 H CB 0.091 29.756 29.762 -0.161 0.000 1.381 243 H HN 0.933 nan 8.280 nan 0.000 0.498 244 A N -0.544 122.262 122.820 -0.022 0.000 2.594 244 A HA 0.563 4.880 4.320 -0.006 0.000 0.295 244 A C -1.453 176.141 177.584 0.017 0.000 1.071 244 A CA -0.559 51.452 52.037 -0.043 0.000 0.685 244 A CB 1.332 20.323 19.000 -0.016 0.000 1.285 244 A HN 0.090 nan 8.150 nan 0.000 0.405 245 V N 1.604 121.504 119.914 -0.023 0.000 2.547 245 V HA 0.487 4.604 4.120 -0.006 0.000 0.299 245 V C -0.457 175.602 176.094 -0.058 0.000 1.040 245 V CA -0.402 61.886 62.300 -0.020 0.000 0.913 245 V CB 1.499 33.289 31.823 -0.054 0.000 0.992 245 V HN 0.683 nan 8.190 nan 0.000 0.449 246 L N 4.281 125.482 121.223 -0.037 0.000 2.294 246 L HA 0.669 5.006 4.340 -0.006 0.000 0.283 246 L C 0.282 177.118 176.870 -0.057 0.000 1.015 246 L CA -0.469 54.330 54.840 -0.068 0.000 0.831 246 L CB 1.523 43.578 42.059 -0.008 0.000 1.217 246 L HN 0.712 nan 8.230 nan 0.000 0.420 247 A N 5.755 128.524 122.820 -0.085 0.000 3.056 247 A HA 0.478 4.794 4.320 -0.006 0.000 0.328 247 A C 0.448 178.037 177.584 0.009 0.000 1.233 247 A CA -0.487 51.514 52.037 -0.061 0.000 0.965 247 A CB 0.049 18.998 19.000 -0.084 0.000 1.123 247 A HN 0.688 nan 8.150 nan 0.000 0.502 248 M N 1.460 121.111 119.600 0.085 0.000 3.242 248 M HA 0.170 4.647 4.480 -0.006 0.000 0.250 248 M C 0.162 176.588 176.300 0.209 0.000 1.239 248 M CA 0.063 55.449 55.300 0.144 0.000 1.205 248 M CB -1.166 31.531 32.600 0.163 0.000 1.189 248 M HN 0.405 nan 8.290 nan 0.000 0.531 249 S N 2.395 118.219 115.700 0.206 0.000 2.558 249 S HA 0.107 4.573 4.470 -0.006 0.000 0.291 249 S C 0.554 175.368 174.600 0.358 0.000 1.306 249 S CA 0.186 58.548 58.200 0.269 0.000 1.056 249 S CB 0.515 63.947 63.200 0.385 0.000 0.836 249 S HN 0.411 nan 8.310 nan 0.000 0.504 250 Q N 0.762 120.725 119.800 0.272 0.000 2.377 250 Q HA 0.502 4.839 4.340 -0.006 0.000 0.271 250 Q C -0.653 175.368 176.000 0.035 0.000 1.077 250 Q CA -0.729 55.114 55.803 0.068 0.000 0.820 250 Q CB 1.996 30.747 28.738 0.020 0.000 1.347 250 Q HN 0.705 nan 8.270 nan 0.000 0.444 251 A N 1.830 124.425 122.820 -0.375 0.000 3.118 251 A HA 0.393 4.709 4.320 -0.006 0.000 0.256 251 A C 0.424 178.011 177.584 0.005 0.000 1.667 251 A CA -0.372 51.600 52.037 -0.107 0.000 1.338 251 A CB -0.881 18.011 19.000 -0.180 0.000 1.127 251 A HN 0.404 nan 8.150 nan 0.000 0.634 252 V N -1.389 118.614 119.914 0.150 0.000 2.834 252 V HA 0.782 4.899 4.120 -0.006 0.000 0.313 252 V C 0.369 176.683 176.094 0.367 0.000 1.060 252 V CA -0.265 62.149 62.300 0.189 0.000 0.989 252 V CB 1.301 33.215 31.823 0.152 0.000 1.041 252 V HN 0.442 nan 8.190 nan 0.000 0.459 253 T N 1.290 116.002 114.554 0.264 0.000 2.874 253 T HA 0.794 5.141 4.350 -0.006 0.000 0.281 253 T C 0.083 174.820 174.700 0.062 0.000 0.994 253 T CA 0.508 62.759 62.100 0.251 0.000 1.015 253 T CB 0.720 69.648 68.868 0.100 0.000 1.028 253 T HN 1.962 nan 8.240 nan 0.000 0.523 254 G N 2.425 110.948 108.800 -0.463 0.000 2.349 254 G HA2 0.433 4.390 3.960 -0.006 0.000 0.294 254 G HA3 0.433 4.390 3.960 -0.006 0.000 0.294 254 G C -2.474 171.450 174.900 -1.626 0.000 1.380 254 G CA -0.577 43.746 45.100 -1.294 0.000 0.811 254 G HN 0.415 nan 8.290 nan 0.000 0.519 255 P HA -0.237 nan 4.420 nan 0.000 0.225 255 P C 1.720 178.780 177.300 -0.399 0.000 1.154 255 P CA 2.938 65.674 63.100 -0.607 0.000 0.933 255 P CB -0.218 31.277 31.700 -0.342 0.000 0.790 256 W N -0.669 120.683 121.300 0.086 0.000 2.305 256 W HA 0.025 4.681 4.660 -0.007 0.000 0.308 256 W C 0.834 177.411 176.519 0.098 0.000 1.226 256 W CA 0.824 58.241 57.345 0.121 0.000 1.253 256 W CB -1.714 27.868 29.460 0.203 0.000 1.146 256 W HN 0.255 nan 8.180 nan 0.000 0.507 257 G N 0.687 109.392 108.800 -0.160 0.000 3.322 257 G HA2 0.440 4.396 3.960 -0.006 0.000 0.686 257 G HA3 0.440 4.396 3.960 -0.006 0.000 0.686 257 G C 0.138 175.202 174.900 0.273 0.000 1.015 257 G CA -0.419 44.699 45.100 0.030 0.000 0.826 257 G HN 1.784 nan 8.290 nan 0.000 0.538 258 G N 1.193 110.115 108.800 0.204 0.000 2.627 258 G HA2 0.204 4.161 3.960 -0.006 0.000 0.214 258 G HA3 0.204 4.161 3.960 -0.006 0.000 0.214 258 G C -0.007 175.176 174.900 0.471 0.000 1.331 258 G CA -0.302 44.974 45.100 0.295 0.000 0.891 258 G HN 1.684 nan 8.290 nan 0.000 0.539 259 I N 0.376 121.206 120.570 0.434 0.000 2.440 259 I HA 0.249 4.416 4.170 -0.006 0.000 0.294 259 I C 0.881 177.208 176.117 0.349 0.000 0.995 259 I CA -0.454 61.091 61.300 0.409 0.000 1.306 259 I CB 1.467 39.621 38.000 0.257 0.000 1.407 259 I HN 0.692 nan 8.210 nan 0.000 0.501 260 W N 6.894 128.268 121.300 0.123 0.000 2.322 260 W HA 0.171 4.827 4.660 -0.006 0.000 0.328 260 W C -0.903 175.471 176.519 -0.242 0.000 1.395 260 W CA -0.107 57.100 57.345 -0.230 0.000 1.267 260 W CB 1.165 30.498 29.460 -0.211 0.000 1.259 260 W HN 0.523 nan 8.180 nan 0.000 0.560 261 C N 7.859 126.306 119.300 -1.423 0.000 2.547 261 C HA 0.187 4.643 4.460 -0.006 0.000 0.327 261 C C -0.193 174.109 174.990 -1.147 0.000 1.076 261 C CA -0.723 57.637 59.018 -1.097 0.000 1.390 261 C CB -0.057 26.890 27.740 -1.323 0.000 1.918 261 C HN 0.689 nan 8.230 nan 0.000 0.438 262 E N 6.854 126.583 120.200 -0.785 0.000 2.491 262 E HA 0.150 4.497 4.350 -0.006 0.000 0.250 262 E C -1.610 174.810 176.600 -0.300 0.000 1.061 262 E CA -1.120 55.035 56.400 -0.409 0.000 0.942 262 E CB 0.919 30.651 29.700 0.054 0.000 0.957 262 E HN 0.543 nan 8.360 nan 0.000 0.480 263 P HA -0.077 nan 4.420 nan 0.000 0.213 263 P C 0.634 177.879 177.300 -0.092 0.000 1.170 263 P CA 2.101 65.100 63.100 -0.170 0.000 0.898 263 P CB 0.308 31.913 31.700 -0.158 0.000 0.787 264 G N -3.767 104.983 108.800 -0.083 0.000 2.800 264 G HA2 0.382 4.338 3.960 -0.006 0.000 0.180 264 G HA3 0.382 4.338 3.960 -0.006 0.000 0.180 264 G C -0.126 174.685 174.900 -0.149 0.000 1.297 264 G CA 0.557 45.598 45.100 -0.098 0.000 0.884 264 G HN 0.337 nan 8.290 nan 0.000 0.869 265 A N 0.502 123.258 122.820 -0.106 0.000 2.165 265 A HA -0.089 4.228 4.320 -0.006 0.000 0.272 265 A C 1.459 178.931 177.584 -0.186 0.000 1.398 265 A CA 1.712 53.681 52.037 -0.114 0.000 0.726 265 A CB -2.331 16.601 19.000 -0.114 0.000 1.179 265 A HN 1.432 nan 8.150 nan 0.000 0.327 266 T N -0.591 113.866 114.554 -0.163 0.000 3.007 266 T HA -0.030 4.317 4.350 -0.006 0.000 0.270 266 T C 1.706 176.260 174.700 -0.244 0.000 1.107 266 T CA 2.163 64.142 62.100 -0.202 0.000 1.118 266 T CB -0.176 68.601 68.868 -0.152 0.000 0.889 266 T HN 1.528 nan 8.240 nan 0.000 0.506 267 V N 0.818 120.601 119.914 -0.218 0.000 2.809 267 V HA 0.002 4.119 4.120 -0.006 0.000 0.256 267 V C 2.457 178.405 176.094 -0.243 0.000 1.080 267 V CA 1.268 63.428 62.300 -0.233 0.000 1.102 267 V CB -0.343 31.351 31.823 -0.216 0.000 0.705 267 V HN 0.491 nan 8.190 nan 0.000 0.475 268 V N 0.845 120.610 119.914 -0.248 0.000 2.427 268 V HA -0.165 3.952 4.120 -0.006 0.000 0.248 268 V C 2.646 178.624 176.094 -0.193 0.000 1.051 268 V CA 2.219 64.389 62.300 -0.217 0.000 1.048 268 V CB -0.453 31.227 31.823 -0.239 0.000 0.666 268 V HN 0.802 nan 8.190 nan 0.000 0.456 269 S N -0.317 115.204 115.700 -0.298 0.000 2.406 269 S HA -0.121 4.346 4.470 -0.006 0.000 0.224 269 S C 1.738 176.180 174.600 -0.263 0.000 1.030 269 S CA 0.936 59.053 58.200 -0.140 0.000 0.958 269 S CB -0.345 62.740 63.200 -0.191 0.000 0.811 269 S HN 0.678 nan 8.310 nan 0.000 0.489 270 E N 2.339 122.258 120.200 -0.468 0.000 2.049 270 E HA -0.149 4.197 4.350 -0.006 0.000 0.198 270 E C 2.452 178.760 176.600 -0.488 0.000 1.007 270 E CA 1.270 57.199 56.400 -0.785 0.000 0.809 270 E CB -0.532 28.769 29.700 -0.666 0.000 0.749 270 E HN 0.663 nan 8.360 nan 0.000 0.450 271 A N 1.522 124.176 122.820 -0.276 0.000 1.865 271 A HA -0.168 4.149 4.320 -0.006 0.000 0.217 271 A C 2.414 179.926 177.584 -0.120 0.000 1.191 271 A CA 2.073 54.013 52.037 -0.160 0.000 0.623 271 A CB -0.825 18.104 19.000 -0.119 0.000 0.826 271 A HN 0.311 nan 8.150 nan 0.000 0.444 272 A N -1.201 121.574 122.820 -0.076 0.000 1.897 272 A HA 0.066 4.383 4.320 -0.006 0.000 0.215 272 A C 2.239 179.794 177.584 -0.049 0.000 1.181 272 A CA 1.512 53.536 52.037 -0.023 0.000 0.620 272 A CB -0.965 18.085 19.000 0.084 0.000 0.821 272 A HN 0.611 nan 8.150 nan 0.000 0.443 273 V N 0.453 120.318 119.914 -0.081 0.000 2.759 273 V HA -0.128 3.989 4.120 -0.006 0.000 0.256 273 V C 1.926 177.981 176.094 -0.065 0.000 1.080 273 V CA 2.180 64.432 62.300 -0.079 0.000 1.101 273 V CB -0.315 31.446 31.823 -0.104 0.000 0.698 273 V HN 0.536 nan 8.190 nan 0.000 0.477 274 S N 0.226 115.869 115.700 -0.094 0.000 2.671 274 S HA 0.304 4.771 4.470 -0.006 0.000 0.220 274 S C 1.191 175.774 174.600 -0.029 0.000 0.951 274 S CA 0.554 58.737 58.200 -0.028 0.000 0.932 274 S CB 0.237 63.426 63.200 -0.017 0.000 0.777 274 S HN 1.028 nan 8.310 nan 0.000 0.508 275 G N 1.906 110.680 108.800 -0.043 0.000 2.289 275 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.280 275 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.280 275 G C -0.159 174.704 174.900 -0.062 0.000 1.089 275 G CA 0.063 45.135 45.100 -0.047 0.000 0.939 275 G HN 0.419 nan 8.290 nan 0.000 0.499 276 T N 1.853 116.366 114.554 -0.068 0.000 2.937 276 T HA 0.619 4.966 4.350 -0.006 0.000 0.297 276 T C -2.483 172.169 174.700 -0.081 0.000 0.991 276 T CA -0.800 61.250 62.100 -0.082 0.000 0.990 276 T CB 3.453 72.279 68.868 -0.071 0.000 0.991 276 T HN 0.196 nan 8.240 nan 0.000 0.440 277 P HA 0.485 nan 4.420 nan 0.000 0.276 277 P C -1.043 176.209 177.300 -0.080 0.000 1.252 277 P CA -0.505 62.543 63.100 -0.087 0.000 0.802 277 P CB 0.920 32.552 31.700 -0.113 0.000 1.035 278 V N 1.196 121.070 119.914 -0.067 0.000 2.487 278 V HA 0.237 4.353 4.120 -0.006 0.000 0.298 278 V C 0.176 176.208 176.094 -0.103 0.000 1.028 278 V CA -0.804 61.448 62.300 -0.079 0.000 0.860 278 V CB 1.973 33.758 31.823 -0.064 0.000 0.991 278 V HN 0.233 nan 8.190 nan 0.000 0.427 279 V N 4.085 123.902 119.914 -0.161 0.000 2.383 279 V HA 0.875 4.991 4.120 -0.006 0.000 0.275 279 V C 0.743 176.688 176.094 -0.248 0.000 1.036 279 V CA 0.186 62.332 62.300 -0.257 0.000 0.889 279 V CB 1.092 32.606 31.823 -0.515 0.000 0.985 279 V HN 1.027 nan 8.190 nan 0.000 0.459 280 G N 2.885 111.577 108.800 -0.180 0.000 2.949 280 G HA2 0.743 4.700 3.960 -0.006 0.000 0.285 280 G HA3 0.743 4.700 3.960 -0.006 0.000 0.285 280 G C -0.272 174.576 174.900 -0.088 0.000 1.395 280 G CA 0.031 45.060 45.100 -0.118 0.000 0.901 280 G HN 0.731 nan 8.290 nan 0.000 0.519 281 T N -3.218 111.321 114.554 -0.025 0.000 2.902 281 T HA 0.542 4.889 4.350 -0.006 0.000 0.287 281 T C 1.325 175.975 174.700 -0.082 0.000 1.048 281 T CA 0.361 62.431 62.100 -0.050 0.000 0.941 281 T CB 1.379 70.278 68.868 0.051 0.000 1.432 281 T HN 1.070 nan 8.240 nan 0.000 0.586 282 G N -0.259 108.432 108.800 -0.182 0.000 3.233 282 G HA2 0.106 4.062 3.960 -0.006 0.000 0.234 282 G HA3 0.106 4.062 3.960 -0.006 0.000 0.234 282 G C 0.508 175.390 174.900 -0.030 0.000 1.137 282 G CA -0.511 44.520 45.100 -0.115 0.000 0.763 282 G HN 0.832 nan 8.290 nan 0.000 0.549 283 N N 1.284 120.030 118.700 0.077 0.000 2.411 283 N HA 0.180 4.917 4.740 -0.006 0.000 0.261 283 N C 1.539 177.075 175.510 0.044 0.000 1.248 283 N CA 1.077 54.247 53.050 0.199 0.000 0.885 283 N CB 0.620 39.339 38.487 0.386 0.000 1.062 283 N HN 0.233 nan 8.380 nan 0.000 0.471 284 G N 3.385 112.161 108.800 -0.040 0.000 2.698 284 G HA2 -0.461 3.495 3.960 -0.006 0.000 0.337 284 G HA3 -0.461 3.495 3.960 -0.006 0.000 0.337 284 G C 1.468 176.319 174.900 -0.081 0.000 1.286 284 G CA 1.240 46.260 45.100 -0.133 0.000 1.000 284 G HN 0.986 nan 8.290 nan 0.000 0.547 285 C N 0.746 119.990 119.300 -0.094 0.000 2.432 285 C HA 0.399 4.855 4.460 -0.006 0.000 0.282 285 C C 2.955 177.912 174.990 -0.056 0.000 1.388 285 C CA 1.198 60.173 59.018 -0.072 0.000 1.777 285 C CB -1.718 25.967 27.740 -0.091 0.000 1.882 285 C HN 0.556 nan 8.230 nan 0.000 0.520 286 L N 1.702 122.899 121.223 -0.044 0.000 2.189 286 L HA -0.138 4.199 4.340 -0.006 0.000 0.214 286 L C 3.091 179.946 176.870 -0.025 0.000 1.097 286 L CA 1.578 56.397 54.840 -0.035 0.000 0.764 286 L CB -0.694 41.357 42.059 -0.014 0.000 0.900 286 L HN 0.466 nan 8.230 nan 0.000 0.436 287 A N -0.535 122.271 122.820 -0.024 0.000 2.014 287 A HA -0.159 4.158 4.320 -0.006 0.000 0.218 287 A C 2.167 179.749 177.584 -0.003 0.000 1.163 287 A CA 1.309 53.334 52.037 -0.020 0.000 0.652 287 A CB -0.218 18.767 19.000 -0.024 0.000 0.808 287 A HN 0.441 nan 8.150 nan 0.000 0.449 288 E N -0.910 119.292 120.200 0.004 0.000 2.400 288 E HA 0.092 4.439 4.350 -0.006 0.000 0.195 288 E C 1.594 178.242 176.600 0.079 0.000 1.012 288 E CA 0.906 57.324 56.400 0.029 0.000 0.875 288 E CB 0.105 29.817 29.700 0.020 0.000 0.859 288 E HN 0.884 nan 8.360 nan 0.000 0.498 289 I N -4.557 116.058 120.570 0.074 0.000 4.338 289 I HA 0.104 4.271 4.170 -0.006 0.000 0.315 289 I C 1.815 178.042 176.117 0.183 0.000 1.262 289 I CA -0.051 61.364 61.300 0.191 0.000 1.298 289 I CB 0.099 38.107 38.000 0.013 0.000 1.257 289 I HN -0.200 nan 8.210 nan 0.000 0.444 290 V N 2.813 122.765 119.914 0.063 0.000 2.295 290 V HA -0.085 4.032 4.120 -0.006 0.000 0.246 290 V C -0.225 175.894 176.094 0.041 0.000 1.049 290 V CA 2.509 64.832 62.300 0.039 0.000 1.024 290 V CB -1.796 30.017 31.823 -0.016 0.000 0.648 290 V HN 0.300 nan 8.190 nan 0.000 0.447 291 P HA -0.093 nan 4.420 nan 0.000 0.221 291 P C 1.784 179.093 177.300 0.015 0.000 1.145 291 P CA 1.406 64.513 63.100 0.013 0.000 0.795 291 P CB -0.092 31.613 31.700 0.008 0.000 0.775 292 S N -1.034 114.693 115.700 0.045 0.000 2.447 292 S HA -0.043 4.423 4.470 -0.006 0.000 0.233 292 S C 1.381 175.971 174.600 -0.015 0.000 1.006 292 S CA 1.393 59.596 58.200 0.004 0.000 0.957 292 S CB -0.484 62.720 63.200 0.007 0.000 0.773 292 S HN 0.157 nan 8.310 nan 0.000 0.507 293 V N -3.136 116.795 119.914 0.029 0.000 3.172 293 V HA 0.781 4.897 4.120 -0.006 0.000 0.343 293 V C 0.304 176.393 176.094 -0.007 0.000 1.429 293 V CA 0.016 62.326 62.300 0.016 0.000 1.149 293 V CB 0.015 31.895 31.823 0.095 0.000 1.106 293 V HN 0.354 nan 8.190 nan 0.000 0.526 294 G N 0.606 109.396 108.800 -0.016 0.000 2.441 294 G HA2 0.361 4.317 3.960 -0.006 0.000 0.222 294 G HA3 0.361 4.317 3.960 -0.006 0.000 0.222 294 G C -1.625 173.258 174.900 -0.029 0.000 1.254 294 G CA 0.059 45.140 45.100 -0.032 0.000 0.959 294 G HN 0.523 nan 8.290 nan 0.000 0.474 295 E N -0.644 119.530 120.200 -0.042 0.000 2.248 295 E HA 0.619 4.966 4.350 -0.006 0.000 0.267 295 E C -0.907 175.660 176.600 -0.054 0.000 0.877 295 E CA -0.708 55.671 56.400 -0.035 0.000 0.759 295 E CB 2.383 32.074 29.700 -0.014 0.000 1.182 295 E HN 0.384 nan 8.360 nan 0.000 0.418 296 V N 4.222 124.114 119.914 -0.037 0.000 2.607 296 V HA 0.429 4.546 4.120 -0.006 0.000 0.289 296 V C 0.024 176.100 176.094 -0.029 0.000 1.053 296 V CA -0.286 61.985 62.300 -0.047 0.000 0.996 296 V CB 1.223 33.018 31.823 -0.046 0.000 0.995 296 V HN 0.573 nan 8.190 nan 0.000 0.476 297 V N 1.458 121.353 119.914 -0.032 0.000 3.159 297 V HA 0.948 5.065 4.120 -0.006 0.000 0.308 297 V C 0.288 176.398 176.094 0.027 0.000 1.190 297 V CA -0.572 61.758 62.300 0.050 0.000 1.037 297 V CB 1.381 33.257 31.823 0.088 0.000 1.060 297 V HN 0.919 nan 8.190 nan 0.000 0.437 298 G N -0.308 108.555 108.800 0.104 0.000 2.606 298 G HA2 0.448 4.405 3.960 -0.006 0.000 0.252 298 G HA3 0.448 4.405 3.960 -0.006 0.000 0.252 298 G C -0.824 174.135 174.900 0.098 0.000 1.206 298 G CA -0.218 44.886 45.100 0.008 0.000 0.861 298 G HN 0.617 nan 8.290 nan 0.000 0.561 299 Y N 0.157 120.519 120.300 0.102 0.000 2.385 299 Y HA 0.440 4.986 4.550 -0.006 0.000 0.346 299 Y C 1.240 177.150 175.900 0.017 0.000 1.270 299 Y CA 0.574 58.731 58.100 0.095 0.000 1.472 299 Y CB 0.589 39.097 38.460 0.080 0.000 1.354 299 Y HN 1.201 nan 8.280 nan 0.000 0.611 300 G N 0.150 109.082 108.800 0.220 0.000 2.610 300 G HA2 -0.072 3.885 3.960 -0.006 0.000 0.304 300 G HA3 -0.072 3.885 3.960 -0.006 0.000 0.304 300 G C 0.203 175.052 174.900 -0.085 0.000 1.309 300 G CA -0.223 44.903 45.100 0.043 0.000 0.906 300 G HN 1.195 nan 8.290 nan 0.000 0.521 301 T N -3.212 111.256 114.554 -0.143 0.000 3.043 301 T HA 0.407 4.754 4.350 -0.006 0.000 0.272 301 T C 0.200 174.758 174.700 -0.237 0.000 0.990 301 T CA 0.925 62.975 62.100 -0.083 0.000 0.897 301 T CB 0.509 69.477 68.868 0.167 0.000 1.111 301 T HN 0.453 nan 8.240 nan 0.000 0.529 302 D N 1.739 121.905 120.400 -0.390 0.000 2.453 302 D HA 0.380 5.017 4.640 -0.006 0.000 0.223 302 D C -1.257 174.818 176.300 -0.375 0.000 1.183 302 D CA -0.163 53.697 54.000 -0.234 0.000 0.933 302 D CB -0.035 40.689 40.800 -0.126 0.000 1.038 302 D HN 0.285 nan 8.370 nan 0.000 0.513 303 F N 1.618 121.631 119.950 0.104 0.000 2.388 303 F HA 0.447 4.971 4.527 -0.006 0.000 0.358 303 F C 0.639 176.459 175.800 0.034 0.000 1.122 303 F CA -1.427 56.623 58.000 0.083 0.000 1.056 303 F CB 1.239 40.300 39.000 0.102 0.000 1.155 303 F HN 0.158 nan 8.300 nan 0.000 0.461 304 A N 6.403 129.336 122.820 0.187 0.000 2.484 304 A HA 0.307 4.624 4.320 -0.006 0.000 0.268 304 A C -1.605 176.015 177.584 0.061 0.000 1.114 304 A CA -1.052 51.044 52.037 0.099 0.000 0.780 304 A CB -0.067 18.978 19.000 0.075 0.000 1.061 304 A HN 0.579 nan 8.150 nan 0.000 0.505 305 P HA -0.298 nan 4.420 nan 0.000 0.216 305 P C 1.132 178.392 177.300 -0.068 0.000 1.167 305 P CA 2.035 65.098 63.100 -0.062 0.000 0.933 305 P CB 0.028 31.691 31.700 -0.063 0.000 0.793 306 D N -0.122 120.257 120.400 -0.035 0.000 2.092 306 D HA -0.223 4.413 4.640 -0.006 0.000 0.193 306 D C 1.777 178.068 176.300 -0.016 0.000 0.994 306 D CA 1.569 55.552 54.000 -0.028 0.000 0.828 306 D CB -1.247 39.546 40.800 -0.013 0.000 0.963 306 D HN 0.274 nan 8.370 nan 0.000 0.450 307 E N 0.522 120.730 120.200 0.014 0.000 2.160 307 E HA -0.134 4.213 4.350 -0.006 0.000 0.195 307 E C 2.181 178.807 176.600 0.043 0.000 0.991 307 E CA 1.231 57.657 56.400 0.042 0.000 0.810 307 E CB -0.129 29.617 29.700 0.077 0.000 0.742 307 E HN 0.459 nan 8.360 nan 0.000 0.466 308 A N 0.806 123.621 122.820 -0.009 0.000 1.929 308 A HA -0.108 4.209 4.320 -0.006 0.000 0.216 308 A C 2.001 179.471 177.584 -0.190 0.000 1.176 308 A CA 0.883 52.837 52.037 -0.140 0.000 0.628 308 A CB -0.186 18.571 19.000 -0.405 0.000 0.816 308 A HN 0.056 nan 8.150 nan 0.000 0.444 309 R N -0.957 119.453 120.500 -0.150 0.000 2.115 309 R HA -0.062 4.275 4.340 -0.006 0.000 0.230 309 R C 2.350 178.631 176.300 -0.032 0.000 1.111 309 R CA 0.911 56.947 56.100 -0.107 0.000 0.976 309 R CB -0.179 30.064 30.300 -0.097 0.000 0.870 309 R HN 0.279 nan 8.270 nan 0.000 0.445 310 R N 0.097 120.590 120.500 -0.012 0.000 2.082 310 R HA -0.081 4.255 4.340 -0.006 0.000 0.234 310 R C 2.263 178.585 176.300 0.037 0.000 1.136 310 R CA 1.904 58.012 56.100 0.014 0.000 0.935 310 R CB -1.390 28.922 30.300 0.020 0.000 0.842 310 R HN 0.217 nan 8.270 nan 0.000 0.430 311 T N 2.436 117.028 114.554 0.064 0.000 2.592 311 T HA -0.223 4.124 4.350 -0.006 0.000 0.267 311 T C 1.896 176.657 174.700 0.103 0.000 1.060 311 T CA 1.769 63.929 62.100 0.100 0.000 1.167 311 T CB -0.498 68.485 68.868 0.192 0.000 0.863 311 T HN 0.055 nan 8.240 nan 0.000 0.431 312 L N 0.912 122.218 121.223 0.138 0.000 2.043 312 L HA -0.053 4.284 4.340 -0.006 0.000 0.212 312 L C 2.558 179.492 176.870 0.107 0.000 1.075 312 L CA 2.006 56.937 54.840 0.151 0.000 0.752 312 L CB -0.825 41.323 42.059 0.147 0.000 0.891 312 L HN 0.315 nan 8.230 nan 0.000 0.432 313 A N -1.695 121.171 122.820 0.076 0.000 2.132 313 A HA 0.195 4.511 4.320 -0.006 0.000 0.213 313 A C 2.154 179.751 177.584 0.022 0.000 1.154 313 A CA 0.777 52.849 52.037 0.058 0.000 0.753 313 A CB -0.841 18.183 19.000 0.040 0.000 0.826 313 A HN 0.453 nan 8.150 nan 0.000 0.469 314 G N -0.457 108.354 108.800 0.019 0.000 2.712 314 G HA2 0.261 4.218 3.960 -0.006 0.000 0.212 314 G HA3 0.261 4.218 3.960 -0.006 0.000 0.212 314 G C 0.623 175.517 174.900 -0.011 0.000 1.142 314 G CA -0.223 44.880 45.100 0.004 0.000 0.789 314 G HN 0.400 nan 8.290 nan 0.000 0.535 315 L N 1.260 122.470 121.223 -0.021 0.000 2.483 315 L HA 0.212 4.549 4.340 -0.006 0.000 0.275 315 L C -1.668 175.165 176.870 -0.062 0.000 1.220 315 L CA -1.601 53.211 54.840 -0.047 0.000 0.833 315 L CB 0.266 42.280 42.059 -0.076 0.000 1.102 315 L HN -0.013 nan 8.230 nan 0.000 0.490 316 P HA 0.168 nan 4.420 nan 0.000 0.272 316 P C -0.774 176.480 177.300 -0.078 0.000 1.240 316 P CA -0.434 62.629 63.100 -0.061 0.000 0.791 316 P CB 0.566 32.231 31.700 -0.058 0.000 0.978 317 A N 0.886 123.666 122.820 -0.067 0.000 2.287 317 A HA 0.308 4.625 4.320 -0.006 0.000 0.273 317 A C 1.636 179.180 177.584 -0.067 0.000 1.091 317 A CA -0.023 51.973 52.037 -0.069 0.000 0.817 317 A CB -0.319 18.650 19.000 -0.051 0.000 1.069 317 A HN 0.487 nan 8.150 nan 0.000 0.492 318 S N 0.415 116.076 115.700 -0.065 0.000 2.365 318 S HA -0.185 4.282 4.470 -0.006 0.000 0.225 318 S C 1.352 175.922 174.600 -0.050 0.000 1.039 318 S CA 1.994 60.159 58.200 -0.058 0.000 1.033 318 S CB -0.455 62.715 63.200 -0.049 0.000 0.887 318 S HN 0.791 nan 8.310 nan 0.000 0.447 319 D N 0.801 121.174 120.400 -0.045 0.000 2.123 319 D HA -0.100 4.537 4.640 -0.006 0.000 0.196 319 D C 1.994 178.262 176.300 -0.053 0.000 0.992 319 D CA 1.041 55.015 54.000 -0.043 0.000 0.833 319 D CB -0.292 40.486 40.800 -0.037 0.000 0.954 319 D HN 0.530 nan 8.370 nan 0.000 0.455 320 E N -0.017 120.149 120.200 -0.057 0.000 2.028 320 E HA -0.133 4.214 4.350 -0.006 0.000 0.190 320 E C 2.221 178.773 176.600 -0.080 0.000 0.984 320 E CA 1.210 57.571 56.400 -0.065 0.000 0.800 320 E CB 0.215 29.879 29.700 -0.060 0.000 0.758 320 E HN 0.196 nan 8.360 nan 0.000 0.448 321 V N -0.560 119.310 119.914 -0.074 0.000 2.515 321 V HA -0.167 3.949 4.120 -0.006 0.000 0.250 321 V C 2.333 178.378 176.094 -0.082 0.000 1.058 321 V CA 2.041 64.296 62.300 -0.075 0.000 1.064 321 V CB -0.613 31.176 31.823 -0.056 0.000 0.675 321 V HN 0.124 nan 8.190 nan 0.000 0.461 322 R N 0.332 120.790 120.500 -0.070 0.000 2.090 322 R HA -0.035 4.302 4.340 -0.006 0.000 0.228 322 R C 2.665 178.916 176.300 -0.081 0.000 1.110 322 R CA 1.331 57.394 56.100 -0.062 0.000 0.973 322 R CB -0.395 29.880 30.300 -0.042 0.000 0.869 322 R HN 0.563 nan 8.270 nan 0.000 0.440 323 R N 0.151 120.598 120.500 -0.087 0.000 2.070 323 R HA -0.123 4.213 4.340 -0.006 0.000 0.233 323 R C 2.057 178.262 176.300 -0.159 0.000 1.137 323 R CA 1.621 57.661 56.100 -0.100 0.000 0.945 323 R CB -0.409 29.839 30.300 -0.086 0.000 0.845 323 R HN 0.301 nan 8.270 nan 0.000 0.430 324 A N 1.028 123.732 122.820 -0.194 0.000 1.873 324 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 324 A C 2.420 179.700 177.584 -0.506 0.000 1.193 324 A CA 2.193 54.037 52.037 -0.322 0.000 0.629 324 A CB -1.066 17.761 19.000 -0.288 0.000 0.826 324 A HN 0.587 nan 8.150 nan 0.000 0.447 325 A N -0.743 121.854 122.820 -0.372 0.000 1.873 325 A HA -0.112 4.205 4.320 -0.006 0.000 0.218 325 A C 2.257 179.701 177.584 -0.233 0.000 1.193 325 A CA 2.337 54.194 52.037 -0.299 0.000 0.629 325 A CB -1.143 17.851 19.000 -0.010 0.000 0.826 325 A HN 0.583 nan 8.150 nan 0.000 0.447 326 V N -0.348 119.482 119.914 -0.141 0.000 2.453 326 V HA -0.196 3.921 4.120 -0.006 0.000 0.247 326 V C 2.586 178.608 176.094 -0.120 0.000 1.048 326 V CA 1.894 64.156 62.300 -0.064 0.000 1.049 326 V CB -0.859 30.950 31.823 -0.023 0.000 0.672 326 V HN 0.472 nan 8.190 nan 0.000 0.457 327 R N -0.286 120.095 120.500 -0.198 0.000 2.073 327 R HA -0.090 4.247 4.340 -0.006 0.000 0.234 327 R C 2.225 178.377 176.300 -0.246 0.000 1.134 327 R CA 1.550 57.531 56.100 -0.200 0.000 0.952 327 R CB -0.299 29.871 30.300 -0.217 0.000 0.850 327 R HN 0.430 nan 8.270 nan 0.000 0.433 328 L N -1.700 119.243 121.223 -0.467 0.000 2.253 328 L HA -0.004 4.332 4.340 -0.006 0.000 0.205 328 L C 1.085 177.744 176.870 -0.353 0.000 1.078 328 L CA 0.437 54.912 54.840 -0.609 0.000 0.805 328 L CB 0.052 41.352 42.059 -1.266 0.000 0.963 328 L HN 0.302 nan 8.230 nan 0.000 0.459 329 W N 0.259 121.553 121.300 -0.011 0.000 2.407 329 W HA 0.429 5.086 4.660 -0.005 0.000 0.370 329 W C 0.593 177.137 176.519 0.042 0.000 0.928 329 W CA -1.067 56.281 57.345 0.006 0.000 2.005 329 W CB -1.042 28.413 29.460 -0.009 0.000 1.171 329 W HN -0.121 nan 8.180 nan 0.000 0.572 330 G N 1.892 110.786 108.800 0.156 0.000 2.340 330 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.245 330 G HA3 -0.051 3.905 3.960 -0.006 0.000 0.245 330 G C 1.271 176.298 174.900 0.211 0.000 1.294 330 G CA 0.228 45.437 45.100 0.182 0.000 0.896 330 G HN 0.376 nan 8.290 nan 0.000 0.522 331 H N 1.759 120.897 119.070 0.113 0.000 2.394 331 H HA -0.155 4.397 4.556 -0.006 0.000 0.297 331 H C 1.976 177.371 175.328 0.112 0.000 1.113 331 H CA 1.790 57.913 56.048 0.125 0.000 1.277 331 H CB -0.768 29.067 29.762 0.123 0.000 1.370 331 H HN 0.246 nan 8.280 nan 0.000 0.506 332 V N 1.224 120.866 119.914 -0.453 0.000 2.379 332 V HA -0.192 3.925 4.120 -0.006 0.000 0.245 332 V C 3.051 179.088 176.094 -0.094 0.000 1.044 332 V CA 2.180 64.296 62.300 -0.306 0.000 1.036 332 V CB -0.751 30.863 31.823 -0.348 0.000 0.664 332 V HN 0.678 nan 8.190 nan 0.000 0.453 333 T N -0.716 113.800 114.554 -0.063 0.000 2.904 333 T HA -0.095 4.252 4.350 -0.006 0.000 0.267 333 T C 1.839 176.541 174.700 0.002 0.000 1.059 333 T CA 1.102 63.186 62.100 -0.026 0.000 1.137 333 T CB -0.170 68.681 68.868 -0.029 0.000 0.879 333 T HN 0.205 nan 8.240 nan 0.000 0.467 334 I N 1.908 122.510 120.570 0.054 0.000 2.286 334 I HA 0.079 4.246 4.170 -0.006 0.000 0.245 334 I C 3.100 179.294 176.117 0.129 0.000 1.104 334 I CA 1.133 62.482 61.300 0.082 0.000 1.397 334 I CB -1.773 36.330 38.000 0.173 0.000 1.072 334 I HN 0.397 nan 8.210 nan 0.000 0.417 335 A N 1.535 124.448 122.820 0.155 0.000 1.902 335 A HA -0.234 4.083 4.320 -0.006 0.000 0.217 335 A C 2.226 179.866 177.584 0.094 0.000 1.181 335 A CA 1.916 54.062 52.037 0.182 0.000 0.623 335 A CB -0.773 18.319 19.000 0.153 0.000 0.818 335 A HN 0.650 nan 8.150 nan 0.000 0.443 336 E N -0.342 119.883 120.200 0.041 0.000 2.153 336 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 336 E C 2.060 178.628 176.600 -0.053 0.000 0.988 336 E CA 1.148 57.553 56.400 0.007 0.000 0.811 336 E CB -0.303 29.399 29.700 0.003 0.000 0.746 336 E HN 0.588 nan 8.360 nan 0.000 0.466 337 R N -0.563 119.885 120.500 -0.087 0.000 2.075 337 R HA -0.084 4.253 4.340 -0.006 0.000 0.232 337 R C 1.997 178.148 176.300 -0.249 0.000 1.126 337 R CA 1.513 57.506 56.100 -0.177 0.000 0.963 337 R CB -0.315 29.848 30.300 -0.228 0.000 0.858 337 R HN 0.228 nan 8.270 nan 0.000 0.435 338 Y N 0.093 120.272 120.300 -0.202 0.000 2.181 338 Y HA -0.197 4.350 4.550 -0.004 0.000 0.288 338 Y C 2.278 177.652 175.900 -0.876 0.000 1.146 338 Y CA 0.965 58.819 58.100 -0.410 0.000 1.164 338 Y CB -0.466 37.815 38.460 -0.298 0.000 0.982 338 Y HN -0.176 nan 8.280 nan 0.000 0.515 339 V N 0.122 119.712 119.914 -0.541 0.000 2.490 339 V HA -0.281 3.836 4.120 -0.006 0.000 0.250 339 V C 2.262 178.254 176.094 -0.171 0.000 1.061 339 V CA 2.110 64.113 62.300 -0.494 0.000 1.064 339 V CB -0.532 31.206 31.823 -0.142 0.000 0.670 339 V HN 0.453 nan 8.190 nan 0.000 0.461 340 E N -0.401 119.727 120.200 -0.121 0.000 2.106 340 E HA -0.233 4.114 4.350 -0.006 0.000 0.192 340 E C 2.208 178.806 176.600 -0.005 0.000 0.984 340 E CA 0.975 57.350 56.400 -0.042 0.000 0.806 340 E CB 0.022 29.685 29.700 -0.061 0.000 0.750 340 E HN 0.531 nan 8.360 nan 0.000 0.458 341 Q N -0.397 119.383 119.800 -0.033 0.000 2.137 341 Q HA -0.120 4.216 4.340 -0.006 0.000 0.198 341 Q C 1.975 178.137 176.000 0.269 0.000 0.960 341 Q CA 0.900 56.761 55.803 0.096 0.000 0.847 341 Q CB -0.389 28.387 28.738 0.062 0.000 0.915 341 Q HN 0.455 nan 8.270 nan 0.000 0.448 342 Y N 1.141 121.501 120.300 0.101 0.000 2.151 342 Y HA -0.162 4.387 4.550 -0.002 0.000 0.284 342 Y C 2.226 178.158 175.900 0.054 0.000 1.166 342 Y CA 1.002 59.132 58.100 0.050 0.000 1.163 342 Y CB -0.469 37.995 38.460 0.006 0.000 0.974 342 Y HN 0.146 nan 8.280 nan 0.000 0.511 343 R N -0.616 120.012 120.500 0.214 0.000 2.210 343 R HA 0.052 4.389 4.340 -0.006 0.000 0.203 343 R C 2.274 178.647 176.300 0.121 0.000 1.010 343 R CA 0.152 56.336 56.100 0.141 0.000 1.008 343 R CB -0.086 30.279 30.300 0.108 0.000 0.923 343 R HN 0.276 nan 8.270 nan 0.000 0.469 344 R N 0.846 121.432 120.500 0.143 0.000 2.081 344 R HA -0.050 4.287 4.340 -0.006 0.000 0.235 344 R C 2.215 178.615 176.300 0.167 0.000 1.131 344 R CA 1.226 57.419 56.100 0.155 0.000 0.960 344 R CB -0.312 30.104 30.300 0.192 0.000 0.856 344 R HN 0.166 nan 8.270 nan 0.000 0.436 345 L N 0.546 121.881 121.223 0.187 0.000 2.083 345 L HA -0.190 4.146 4.340 -0.006 0.000 0.209 345 L C 2.308 179.214 176.870 0.060 0.000 1.083 345 L CA 1.127 56.026 54.840 0.099 0.000 0.752 345 L CB -0.334 41.759 42.059 0.057 0.000 0.899 345 L HN 0.212 nan 8.230 nan 0.000 0.433 346 L N -0.448 120.820 121.223 0.074 0.000 2.156 346 L HA -0.096 4.241 4.340 -0.006 0.000 0.208 346 L C 2.433 179.331 176.870 0.046 0.000 1.095 346 L CA 0.787 55.658 54.840 0.051 0.000 0.770 346 L CB -0.520 41.575 42.059 0.059 0.000 0.914 346 L HN 0.196 nan 8.230 nan 0.000 0.439 347 A N -0.301 122.554 122.820 0.059 0.000 2.261 347 A HA 0.302 4.619 4.320 -0.006 0.000 0.208 347 A C 1.625 179.236 177.584 0.044 0.000 1.223 347 A CA 0.701 52.768 52.037 0.050 0.000 0.833 347 A CB -0.695 18.339 19.000 0.056 0.000 0.830 347 A HN 0.536 nan 8.150 nan 0.000 0.483 348 G N -2.207 106.617 108.800 0.039 0.000 2.141 348 G HA2 0.101 4.058 3.960 -0.006 0.000 0.242 348 G HA3 0.101 4.058 3.960 -0.006 0.000 0.242 348 G C 0.415 175.338 174.900 0.038 0.000 0.982 348 G CA 0.242 45.358 45.100 0.027 0.000 0.662 348 G HN 1.561 nan 8.290 nan 0.000 0.527 349 A N -0.779 122.083 122.820 0.069 0.000 2.332 349 A HA 0.875 5.192 4.320 -0.006 0.000 0.258 349 A C 0.585 178.214 177.584 0.073 0.000 1.087 349 A CA 1.175 53.281 52.037 0.115 0.000 0.802 349 A CB 1.140 20.259 19.000 0.200 0.000 1.042 349 A HN 1.455 nan 8.150 nan 0.000 0.489 350 T N -0.445 114.175 114.554 0.109 0.000 2.787 350 T HA 0.679 5.026 4.350 -0.006 0.000 0.297 350 T C -2.137 172.672 174.700 0.182 0.000 1.221 350 T CA -0.037 62.040 62.100 -0.039 0.000 1.006 350 T CB 0.914 69.721 68.868 -0.101 0.000 1.328 350 T HN 1.628 nan 8.240 nan 0.000 0.509 351 W N 2.585 123.900 121.300 0.026 0.000 3.464 351 W HA 0.680 5.338 4.660 -0.003 0.000 0.292 351 W C -0.750 175.792 176.519 0.038 0.000 1.262 351 W CA -0.859 56.504 57.345 0.029 0.000 1.202 351 W CB 0.136 29.614 29.460 0.030 0.000 1.334 351 W HN 0.877 nan 8.180 nan 0.000 0.561 352 K N 0.000 120.570 120.400 0.283 0.000 2.780 352 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 352 K CA 0.000 56.415 56.287 0.213 0.000 0.838 352 K CB 0.000 32.687 32.500 0.312 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543