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_A DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLMDG LLELGHEVFL DATA SEQUENCE LGAPGSPAXX XGLTVVPAGE 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 0.000 177.474 177.300 0.291 0.000 1.155 13 P CA 0.000 63.249 63.100 0.249 0.000 0.800 13 P CB 0.000 31.765 31.700 0.108 0.000 0.726 14 L N 0.479 121.978 121.223 0.461 0.000 2.323 14 L HA 0.628 4.934 4.340 -0.056 0.000 0.265 14 L C 0.035 177.034 176.870 0.214 0.000 1.012 14 L CA -0.969 54.006 54.840 0.224 0.000 0.820 14 L CB 2.025 44.109 42.059 0.042 0.000 1.334 14 L HN 0.287 nan 8.230 nan 0.000 0.427 15 K N 2.097 122.605 120.400 0.180 0.000 2.339 15 K HA 0.585 4.872 4.320 -0.056 0.000 0.264 15 K C -1.205 175.517 176.600 0.204 0.000 0.986 15 K CA -0.585 55.862 56.287 0.268 0.000 0.866 15 K CB 2.153 34.923 32.500 0.449 0.000 1.103 15 K HN 0.235 nan 8.250 nan 0.000 0.441 16 V N 1.667 121.694 119.914 0.188 0.000 2.448 16 V HA 0.476 4.563 4.120 -0.056 0.000 0.295 16 V C -0.115 176.106 176.094 0.211 0.000 1.025 16 V CA -1.029 61.308 62.300 0.061 0.000 0.859 16 V CB 1.510 33.313 31.823 -0.032 0.000 0.988 16 V HN 0.895 nan 8.190 nan 0.000 0.431 17 A N 6.057 128.991 122.820 0.190 0.000 2.274 17 A HA 0.805 5.092 4.320 -0.056 0.000 0.309 17 A C -0.645 177.011 177.584 0.119 0.000 1.226 17 A CA -0.411 51.763 52.037 0.228 0.000 0.853 17 A CB 0.405 19.571 19.000 0.277 0.000 1.146 17 A HN 0.826 nan 8.150 nan 0.000 0.518 18 L N 3.845 125.116 121.223 0.080 0.000 2.294 18 L HA 0.335 4.641 4.340 -0.056 0.000 0.283 18 L C -0.812 176.086 176.870 0.046 0.000 1.015 18 L CA -0.732 54.142 54.840 0.056 0.000 0.831 18 L CB 1.714 43.761 42.059 -0.020 0.000 1.217 18 L HN 0.451 nan 8.230 nan 0.000 0.420 19 V N 3.302 123.292 119.914 0.127 0.000 2.353 19 V HA 0.140 4.226 4.120 -0.056 0.000 0.264 19 V C 0.496 176.667 176.094 0.129 0.000 1.049 19 V CA -0.544 61.815 62.300 0.098 0.000 0.896 19 V CB 0.977 32.872 31.823 0.120 0.000 1.025 19 V HN 0.703 nan 8.190 nan 0.000 0.475 20 N N 3.733 122.442 118.700 0.015 0.000 2.317 20 N HA 0.142 4.849 4.740 -0.056 0.000 0.245 20 N C -0.104 175.449 175.510 0.072 0.000 1.294 20 N CA -0.266 52.779 53.050 -0.009 0.000 0.924 20 N CB 0.681 39.119 38.487 -0.082 0.000 1.186 20 N HN 0.663 nan 8.380 nan 0.000 0.495 21 I N 1.807 122.432 120.570 0.093 0.000 2.363 21 I HA 0.243 4.379 4.170 -0.056 0.000 0.292 21 I C -2.117 174.089 176.117 0.148 0.000 1.075 21 I CA -2.014 59.380 61.300 0.156 0.000 1.333 21 I CB 0.645 38.769 38.000 0.206 0.000 1.415 21 I HN 0.473 nan 8.210 nan 0.000 0.502 22 P HA 0.258 nan 4.420 nan 0.000 0.275 22 P C -1.300 176.268 177.300 0.447 0.000 1.276 22 P CA 0.185 63.442 63.100 0.262 0.000 0.782 22 P CB 0.380 32.169 31.700 0.148 0.000 0.851 23 L N 3.698 125.225 121.223 0.507 0.000 2.455 23 L HA 0.493 4.799 4.340 -0.056 0.000 0.264 23 L C 0.468 177.425 176.870 0.144 0.000 0.968 23 L CA -0.999 54.009 54.840 0.280 0.000 0.827 23 L CB 2.531 44.711 42.059 0.203 0.000 1.317 23 L HN 0.159 nan 8.230 nan 0.000 0.407 24 R N 1.202 121.610 120.500 -0.152 0.000 2.531 24 R HA 0.408 4.714 4.340 -0.056 0.000 0.273 24 R C -0.554 175.689 176.300 -0.095 0.000 1.070 24 R CA -0.803 55.093 56.100 -0.340 0.000 1.112 24 R CB 1.547 31.567 30.300 -0.467 0.000 1.049 24 R HN 0.275 nan 8.270 nan 0.000 0.508 25 V N 4.368 124.229 119.914 -0.088 0.000 2.599 25 V HA 0.016 4.102 4.120 -0.056 0.000 0.300 25 V C -1.865 174.230 176.094 0.001 0.000 1.034 25 V CA -0.967 61.330 62.300 -0.004 0.000 1.115 25 V CB 0.477 32.294 31.823 -0.010 0.000 0.934 25 V HN 0.578 nan 8.190 nan 0.000 0.485 26 P HA 0.181 nan 4.420 nan 0.000 0.262 26 P C 0.886 178.201 177.300 0.025 0.000 1.199 26 P CA 1.290 64.444 63.100 0.090 0.000 0.763 26 P CB 0.425 32.278 31.700 0.255 0.000 0.790 27 G N 1.965 110.750 108.800 -0.024 0.000 2.168 27 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.263 27 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.263 27 G C 0.320 175.194 174.900 -0.044 0.000 0.977 27 G CA 0.429 45.506 45.100 -0.039 0.000 0.659 27 G HN 0.832 nan 8.290 nan 0.000 0.533 28 S N -1.635 114.030 115.700 -0.057 0.000 2.709 28 S HA 0.689 5.126 4.470 -0.056 0.000 0.302 28 S C 0.433 174.952 174.600 -0.134 0.000 1.127 28 S CA 0.279 58.435 58.200 -0.074 0.000 0.905 28 S CB 1.979 65.147 63.200 -0.054 0.000 1.151 28 S HN -0.076 nan 8.310 nan 0.000 0.510 29 D N 0.909 121.226 120.400 -0.138 0.000 2.301 29 D HA 0.316 4.923 4.640 -0.056 0.000 0.206 29 D C 0.985 177.093 176.300 -0.320 0.000 0.979 29 D CA 0.618 54.496 54.000 -0.203 0.000 0.874 29 D CB 0.079 40.811 40.800 -0.113 0.000 0.968 29 D HN 0.717 nan 8.370 nan 0.000 0.510 30 A N 0.364 123.064 122.820 -0.200 0.000 2.406 30 A HA 0.239 4.526 4.320 -0.056 0.000 0.243 30 A C -0.422 177.009 177.584 -0.255 0.000 1.082 30 A CA -0.022 51.928 52.037 -0.146 0.000 0.786 30 A CB 0.127 19.116 19.000 -0.019 0.000 1.029 30 A HN 0.082 nan 8.150 nan 0.000 0.495 31 W N 0.185 121.483 121.300 -0.004 0.000 2.375 31 W HA 0.534 5.161 4.660 -0.055 0.000 0.336 31 W C 0.090 176.598 176.519 -0.018 0.000 1.160 31 W CA -0.393 56.947 57.345 -0.008 0.000 1.266 31 W CB 0.676 30.124 29.460 -0.020 0.000 1.195 31 W HN 0.409 nan 8.180 nan 0.000 0.599 32 I N 3.141 123.844 120.570 0.223 0.000 2.471 32 I HA 0.011 4.148 4.170 -0.056 0.000 0.286 32 I C 1.019 177.179 176.117 0.072 0.000 1.079 32 I CA 0.074 61.438 61.300 0.107 0.000 1.398 32 I CB 0.354 38.406 38.000 0.086 0.000 1.403 32 I HN 0.455 nan 8.210 nan 0.000 0.530 33 S N 6.080 121.774 115.700 -0.010 0.000 2.652 33 S HA 0.568 5.005 4.470 -0.056 0.000 0.267 33 S C -0.329 174.168 174.600 -0.170 0.000 1.201 33 S CA -0.723 57.433 58.200 -0.073 0.000 0.996 33 S CB 1.641 64.788 63.200 -0.089 0.000 1.054 33 S HN 0.332 nan 8.310 nan 0.000 0.561 34 V N 3.005 122.790 119.914 -0.214 0.000 2.443 34 V HA 0.470 4.556 4.120 -0.056 0.000 0.293 34 V C -2.186 173.703 176.094 -0.340 0.000 1.021 34 V CA -1.784 60.329 62.300 -0.312 0.000 0.848 34 V CB 1.682 33.354 31.823 -0.252 0.000 0.998 34 V HN 0.885 nan 8.190 nan 0.000 0.424 35 P HA 0.277 nan 4.420 nan 0.000 0.272 35 P C -2.805 174.069 177.300 -0.711 0.000 1.240 35 P CA -1.518 61.002 63.100 -0.967 0.000 0.791 35 P CB 0.228 30.910 31.700 -1.698 0.000 0.978 36 P HA 0.164 nan 4.420 nan 0.000 0.278 36 P C 0.319 177.494 177.300 -0.208 0.000 1.238 36 P CA -0.113 62.777 63.100 -0.350 0.000 0.794 36 P CB 0.668 32.202 31.700 -0.276 0.000 0.955 37 Q N 1.097 120.839 119.800 -0.095 0.000 2.291 37 Q HA 0.093 4.400 4.340 -0.056 0.000 0.206 37 Q C 1.365 177.383 176.000 0.029 0.000 0.976 37 Q CA 1.742 57.528 55.803 -0.029 0.000 0.875 37 Q CB -0.539 28.195 28.738 -0.008 0.000 0.927 37 Q HN 0.731 nan 8.270 nan 0.000 0.450 38 G N -1.525 107.303 108.800 0.047 0.000 3.198 38 G HA2 0.248 4.175 3.960 -0.056 0.000 0.166 38 G HA3 0.248 4.175 3.960 -0.056 0.000 0.166 38 G C -1.550 173.438 174.900 0.146 0.000 1.134 38 G CA -0.701 44.461 45.100 0.103 0.000 0.941 38 G HN 0.095 nan 8.290 nan 0.000 0.639 39 Y N 1.454 121.763 120.300 0.014 0.000 2.511 39 Y HA 0.419 4.937 4.550 -0.053 0.000 0.332 39 Y C 0.325 176.235 175.900 0.017 0.000 1.177 39 Y CA 0.887 58.993 58.100 0.009 0.000 1.422 39 Y CB 0.498 38.911 38.460 -0.078 0.000 1.271 39 Y HN 1.043 nan 8.280 nan 0.000 0.550 40 G N 3.405 111.828 108.800 -0.628 0.000 2.088 40 G HA2 0.317 4.243 3.960 -0.056 0.000 0.222 40 G HA3 0.317 4.243 3.960 -0.056 0.000 0.222 40 G C 0.001 174.732 174.900 -0.282 0.000 1.690 40 G CA -0.261 44.511 45.100 -0.547 0.000 0.923 40 G HN 1.108 nan 8.290 nan 0.000 0.730 41 G N 0.491 109.105 108.800 -0.310 0.000 2.762 41 G HA2 0.242 4.168 3.960 -0.056 0.000 0.209 41 G HA3 0.242 4.168 3.960 -0.056 0.000 0.209 41 G C 1.653 176.439 174.900 -0.191 0.000 1.134 41 G CA 0.694 45.706 45.100 -0.146 0.000 0.781 41 G HN 0.630 nan 8.290 nan 0.000 0.528 42 I N 0.611 120.997 120.570 -0.307 0.000 2.286 42 I HA -0.185 3.951 4.170 -0.056 0.000 0.248 42 I C 2.812 178.734 176.117 -0.325 0.000 1.115 42 I CA 1.053 62.074 61.300 -0.466 0.000 1.392 42 I CB 0.000 37.752 38.000 -0.414 0.000 1.065 42 I HN 0.105 nan 8.210 nan 0.000 0.418 43 Q N -0.523 119.132 119.800 -0.242 0.000 2.172 43 Q HA -0.169 4.137 4.340 -0.056 0.000 0.200 43 Q C 1.896 177.715 176.000 -0.303 0.000 0.964 43 Q CA 1.711 57.351 55.803 -0.272 0.000 0.855 43 Q CB -0.237 28.333 28.738 -0.280 0.000 0.918 43 Q HN 0.524 nan 8.270 nan 0.000 0.444 44 W N -0.599 120.594 121.300 -0.178 0.000 2.407 44 W HA -0.137 4.486 4.660 -0.061 0.000 0.305 44 W C 2.032 178.474 176.519 -0.129 0.000 1.196 44 W CA 0.535 57.805 57.345 -0.125 0.000 1.311 44 W CB -0.302 29.106 29.460 -0.087 0.000 1.135 44 W HN -0.105 nan 8.180 nan 0.000 0.514 45 V N 0.280 120.232 119.914 0.063 0.000 2.250 45 V HA -0.391 3.696 4.120 -0.056 0.000 0.253 45 V C 1.884 177.931 176.094 -0.079 0.000 1.065 45 V CA 2.028 64.326 62.300 -0.004 0.000 1.039 45 V CB -1.416 30.367 31.823 -0.068 0.000 0.647 45 V HN 0.078 nan 8.190 nan 0.000 0.446 46 V N 0.036 119.797 119.914 -0.254 0.000 2.261 46 V HA -0.273 3.814 4.120 -0.056 0.000 0.246 46 V C 2.701 178.684 176.094 -0.186 0.000 1.047 46 V CA 2.082 64.154 62.300 -0.379 0.000 1.015 46 V CB -1.340 30.205 31.823 -0.462 0.000 0.642 46 V HN 0.580 nan 8.190 nan 0.000 0.446 47 A N 0.577 123.314 122.820 -0.139 0.000 1.873 47 A HA -0.345 3.941 4.320 -0.056 0.000 0.218 47 A C 2.039 179.658 177.584 0.058 0.000 1.193 47 A CA 2.718 54.708 52.037 -0.079 0.000 0.629 47 A CB -1.058 17.835 19.000 -0.178 0.000 0.826 47 A HN 0.686 nan 8.150 nan 0.000 0.447 48 N N -0.764 118.032 118.700 0.159 0.000 2.166 48 N HA -0.123 4.583 4.740 -0.056 0.000 0.186 48 N C 1.592 177.214 175.510 0.186 0.000 1.019 48 N CA 1.293 54.460 53.050 0.195 0.000 0.856 48 N CB -0.204 38.416 38.487 0.222 0.000 0.993 48 N HN 0.436 nan 8.380 nan 0.000 0.426 49 L N 0.933 122.223 121.223 0.112 0.000 2.044 49 L HA 0.001 4.308 4.340 -0.056 0.000 0.205 49 L C 2.068 179.002 176.870 0.107 0.000 1.075 49 L CA 1.376 56.284 54.840 0.114 0.000 0.747 49 L CB -0.639 41.427 42.059 0.013 0.000 0.903 49 L HN 0.261 nan 8.230 nan 0.000 0.435 50 M N -0.845 118.780 119.600 0.042 0.000 2.080 50 M HA -0.240 4.207 4.480 -0.056 0.000 0.260 50 M C 1.693 178.044 176.300 0.085 0.000 1.068 50 M CA 2.366 57.688 55.300 0.036 0.000 1.109 50 M CB -0.554 32.027 32.600 -0.032 0.000 1.342 50 M HN 0.236 nan 8.290 nan 0.000 0.405 51 D N 0.698 121.167 120.400 0.115 0.000 2.126 51 D HA -0.169 4.437 4.640 -0.056 0.000 0.190 51 D C 1.996 178.449 176.300 0.255 0.000 1.001 51 D CA 2.084 56.195 54.000 0.184 0.000 0.841 51 D CB -0.980 39.950 40.800 0.217 0.000 0.949 51 D HN 0.644 nan 8.370 nan 0.000 0.446 52 G N 0.453 109.427 108.800 0.290 0.000 2.446 52 G HA2 -0.221 3.706 3.960 -0.056 0.000 0.217 52 G HA3 -0.221 3.706 3.960 -0.056 0.000 0.217 52 G C 1.764 176.730 174.900 0.110 0.000 1.168 52 G CA 0.500 45.665 45.100 0.108 0.000 0.771 52 G HN 0.266 nan 8.290 nan 0.000 0.551 53 L N -0.209 121.115 121.223 0.167 0.000 2.083 53 L HA 0.031 4.337 4.340 -0.056 0.000 0.209 53 L C 2.909 179.894 176.870 0.192 0.000 1.083 53 L CA 0.458 55.443 54.840 0.242 0.000 0.752 53 L CB -0.302 41.903 42.059 0.243 0.000 0.899 53 L HN 0.202 nan 8.230 nan 0.000 0.433 54 L N -0.535 120.757 121.223 0.115 0.000 2.093 54 L HA -0.203 4.103 4.340 -0.056 0.000 0.208 54 L C 2.497 179.387 176.870 0.033 0.000 1.085 54 L CA 1.021 55.897 54.840 0.061 0.000 0.755 54 L CB -0.246 41.837 42.059 0.039 0.000 0.904 54 L HN 0.264 nan 8.230 nan 0.000 0.435 55 E N 0.425 120.654 120.200 0.049 0.000 2.077 55 E HA -0.192 4.124 4.350 -0.056 0.000 0.193 55 E C 2.048 178.633 176.600 -0.024 0.000 0.989 55 E CA 0.938 57.351 56.400 0.022 0.000 0.800 55 E CB 0.011 29.730 29.700 0.031 0.000 0.746 55 E HN 0.420 nan 8.360 nan 0.000 0.452 56 L N -0.826 120.380 121.223 -0.028 0.000 2.610 56 L HA 0.151 4.458 4.340 -0.056 0.000 0.232 56 L C 1.306 177.998 176.870 -0.297 0.000 1.149 56 L CA 0.453 55.235 54.840 -0.096 0.000 0.872 56 L CB 0.021 42.092 42.059 0.021 0.000 0.992 56 L HN 0.430 nan 8.230 nan 0.000 0.447 57 G N -1.036 107.628 108.800 -0.228 0.000 2.141 57 G HA2 -0.201 3.726 3.960 -0.056 0.000 0.231 57 G HA3 -0.201 3.726 3.960 -0.056 0.000 0.231 57 G C 0.153 174.889 174.900 -0.274 0.000 0.984 57 G CA -0.444 44.511 45.100 -0.242 0.000 0.660 57 G HN 0.403 nan 8.290 nan 0.000 0.525 58 H N 0.204 119.303 119.070 0.048 0.000 2.488 58 H HA 0.548 5.062 4.556 -0.069 0.000 0.347 58 H C 0.011 175.348 175.328 0.015 0.000 1.174 58 H CA -0.274 55.809 56.048 0.059 0.000 1.307 58 H CB 1.265 31.094 29.762 0.110 0.000 1.517 58 H HN 0.377 nan 8.280 nan 0.000 0.554 59 E N 1.087 121.373 120.200 0.144 0.000 2.197 59 E HA 0.366 4.682 4.350 -0.056 0.000 0.281 59 E C -1.044 175.499 176.600 -0.094 0.000 0.995 59 E CA -0.599 55.780 56.400 -0.035 0.000 0.808 59 E CB 1.167 30.847 29.700 -0.035 0.000 1.093 59 E HN 0.178 nan 8.360 nan 0.000 0.394 60 V N 4.818 124.577 119.914 -0.259 0.000 2.628 60 V HA 0.441 4.527 4.120 -0.056 0.000 0.306 60 V C -0.942 174.884 176.094 -0.447 0.000 1.045 60 V CA -0.627 61.563 62.300 -0.183 0.000 0.905 60 V CB 1.271 33.043 31.823 -0.085 0.000 0.997 60 V HN 0.549 nan 8.190 nan 0.000 0.436 61 F N 4.462 124.405 119.950 -0.011 0.000 2.499 61 F HA 0.558 5.051 4.527 -0.057 0.000 0.333 61 F C -0.397 175.303 175.800 -0.166 0.000 1.138 61 F CA -0.569 57.380 58.000 -0.085 0.000 0.945 61 F CB 1.756 40.742 39.000 -0.023 0.000 1.181 61 F HN 0.267 nan 8.300 nan 0.000 0.435 62 L N 5.572 126.750 121.223 -0.074 0.000 2.262 62 L HA 0.649 4.955 4.340 -0.056 0.000 0.288 62 L C -1.261 175.476 176.870 -0.223 0.000 1.035 62 L CA -0.246 54.514 54.840 -0.134 0.000 0.820 62 L CB 0.382 42.356 42.059 -0.141 0.000 1.204 62 L HN 0.515 nan 8.230 nan 0.000 0.424 63 L N 4.304 125.394 121.223 -0.222 0.000 2.322 63 L HA 0.769 5.076 4.340 -0.056 0.000 0.269 63 L C 1.138 177.882 176.870 -0.210 0.000 1.012 63 L CA 0.013 54.687 54.840 -0.277 0.000 0.815 63 L CB 1.825 43.726 42.059 -0.263 0.000 1.295 63 L HN 0.714 nan 8.230 nan 0.000 0.438 64 G N 1.249 109.886 108.800 -0.272 0.000 2.148 64 G HA2 -0.082 3.844 3.960 -0.056 0.000 0.254 64 G HA3 -0.082 3.844 3.960 -0.056 0.000 0.254 64 G C 0.194 174.933 174.900 -0.268 0.000 0.981 64 G CA 0.242 45.188 45.100 -0.256 0.000 0.670 64 G HN 1.098 nan 8.290 nan 0.000 0.528 65 A N -0.182 122.454 122.820 -0.306 0.000 3.448 65 A HA 0.704 4.990 4.320 -0.056 0.000 0.232 65 A C -2.397 175.053 177.584 -0.223 0.000 1.018 65 A CA -0.352 51.561 52.037 -0.208 0.000 0.996 65 A CB 1.133 20.047 19.000 -0.143 0.000 1.283 65 A HN 0.201 nan 8.150 nan 0.000 0.586 66 P HA 0.386 nan 4.420 nan 0.000 0.268 66 P C 1.072 178.331 177.300 -0.070 0.000 1.205 66 P CA 1.872 64.827 63.100 -0.242 0.000 0.771 66 P CB 0.969 32.463 31.700 -0.343 0.000 0.858 67 G N 0.945 109.715 108.800 -0.051 0.000 2.157 67 G HA2 -0.201 3.726 3.960 -0.056 0.000 0.239 67 G HA3 -0.201 3.726 3.960 -0.056 0.000 0.239 67 G C 0.275 175.159 174.900 -0.028 0.000 0.982 67 G CA -0.066 45.030 45.100 -0.008 0.000 0.650 67 G HN 0.591 nan 8.290 nan 0.000 0.527 68 S N 1.449 117.112 115.700 -0.061 0.000 2.617 68 S HA 0.554 4.990 4.470 -0.056 0.000 0.269 68 S C -1.933 172.621 174.600 -0.077 0.000 1.292 68 S CA -0.764 57.387 58.200 -0.082 0.000 1.010 68 S CB 1.046 64.177 63.200 -0.115 0.000 0.944 68 S HN 0.229 nan 8.310 nan 0.000 0.536 69 P HA 0.171 nan 4.420 nan 0.000 0.260 69 P C -0.815 176.443 177.300 -0.070 0.000 1.185 69 P CA 0.195 63.253 63.100 -0.070 0.000 0.763 69 P CB -0.022 31.631 31.700 -0.078 0.000 0.776 75 L N 1.371 122.510 121.223 -0.139 0.000 2.334 75 L HA 0.894 5.200 4.340 -0.056 0.000 0.277 75 L C -0.441 176.303 176.870 -0.210 0.000 1.075 75 L CA 0.025 54.757 54.840 -0.180 0.000 0.804 75 L CB 1.779 43.769 42.059 -0.116 0.000 1.174 75 L HN -0.037 nan 8.230 nan 0.000 0.438 76 T N 4.493 118.874 114.554 -0.289 0.000 2.864 76 T HA 0.413 4.729 4.350 -0.056 0.000 0.299 76 T C -0.734 173.907 174.700 -0.099 0.000 1.011 76 T CA -0.383 61.620 62.100 -0.161 0.000 0.975 76 T CB 1.151 69.969 68.868 -0.085 0.000 0.962 76 T HN 0.365 nan 8.240 nan 0.000 0.448 77 V N 4.638 124.497 119.914 -0.091 0.000 2.372 77 V HA 0.200 4.286 4.120 -0.056 0.000 0.261 77 V C 0.507 176.513 176.094 -0.146 0.000 1.055 77 V CA -0.619 61.608 62.300 -0.122 0.000 0.930 77 V CB 0.630 32.384 31.823 -0.115 0.000 1.031 77 V HN 0.683 nan 8.190 nan 0.000 0.479 78 V N 8.716 128.481 119.914 -0.249 0.000 2.530 78 V HA 0.200 4.286 4.120 -0.056 0.000 0.282 78 V C -1.082 174.822 176.094 -0.317 0.000 1.048 78 V CA -1.164 60.916 62.300 -0.367 0.000 0.997 78 V CB 1.438 32.770 31.823 -0.819 0.000 0.987 78 V HN 0.774 nan 8.190 nan 0.000 0.477 79 P HA 0.147 nan 4.420 nan 0.000 0.269 79 P C -0.156 177.013 177.300 -0.218 0.000 1.601 79 P CA 0.197 63.188 63.100 -0.183 0.000 0.831 79 P CB 0.160 31.809 31.700 -0.084 0.000 1.688 80 A N 0.034 122.668 122.820 -0.310 0.000 2.277 80 A HA 0.605 4.891 4.320 -0.056 0.000 0.318 80 A C 1.323 178.627 177.584 -0.466 0.000 1.339 80 A CA -0.318 51.544 52.037 -0.291 0.000 0.875 80 A CB 0.682 19.552 19.000 -0.216 0.000 1.158 80 A HN 0.237 nan 8.150 nan 0.000 0.514 81 G N 0.760 109.145 108.800 -0.692 0.000 2.645 81 G HA2 0.109 4.036 3.960 -0.056 0.000 0.207 81 G HA3 0.109 4.036 3.960 -0.056 0.000 0.207 81 G C 0.294 174.738 174.900 -0.760 0.000 1.145 81 G CA -0.121 44.177 45.100 -1.338 0.000 0.831 81 G HN 0.632 nan 8.290 nan 0.000 0.563 82 E N 1.413 121.502 120.200 -0.185 0.000 2.529 82 E HA 0.027 4.343 4.350 -0.056 0.000 0.259 82 E C -1.520 175.107 176.600 0.045 0.000 0.966 82 E CA -1.077 55.413 56.400 0.150 0.000 0.937 82 E CB 1.236 31.048 29.700 0.186 0.000 0.923 82 E HN 0.058 nan 8.360 nan 0.000 0.468 83 P HA -0.252 nan 4.420 nan 0.000 0.216 83 P C 1.106 178.439 177.300 0.055 0.000 1.154 83 P CA 1.801 64.940 63.100 0.065 0.000 0.865 83 P CB 0.206 31.957 31.700 0.085 0.000 0.789 84 E N 0.174 120.410 120.200 0.061 0.000 2.058 84 E HA -0.227 4.089 4.350 -0.056 0.000 0.194 84 E C 1.880 178.511 176.600 0.052 0.000 0.997 84 E CA 1.152 57.584 56.400 0.052 0.000 0.801 84 E CB -1.053 28.678 29.700 0.052 0.000 0.746 84 E HN 0.333 nan 8.360 nan 0.000 0.450 85 E N 0.912 121.140 120.200 0.047 0.000 2.058 85 E HA -0.176 4.141 4.350 -0.056 0.000 0.194 85 E C 2.242 178.872 176.600 0.049 0.000 0.997 85 E CA 1.354 57.776 56.400 0.038 0.000 0.801 85 E CB -0.226 29.476 29.700 0.003 0.000 0.746 85 E HN 0.344 nan 8.360 nan 0.000 0.450 86 I N 1.574 122.154 120.570 0.017 0.000 2.179 86 I HA -0.284 3.853 4.170 -0.056 0.000 0.242 86 I C 2.791 178.985 176.117 0.128 0.000 1.088 86 I CA 1.479 62.803 61.300 0.040 0.000 1.357 86 I CB -0.475 37.524 38.000 -0.002 0.000 1.051 86 I HN 0.201 nan 8.210 nan 0.000 0.409 87 E N 1.807 122.062 120.200 0.091 0.000 2.152 87 E HA -0.263 4.054 4.350 -0.056 0.000 0.192 87 E C 2.313 178.958 176.600 0.075 0.000 0.983 87 E CA 0.731 57.181 56.400 0.084 0.000 0.818 87 E CB -0.328 29.402 29.700 0.051 0.000 0.758 87 E HN 0.428 nan 8.360 nan 0.000 0.467 88 R N 0.137 120.683 120.500 0.077 0.000 2.073 88 R HA -0.186 4.120 4.340 -0.056 0.000 0.234 88 R C 2.052 178.394 176.300 0.070 0.000 1.134 88 R CA 1.848 57.982 56.100 0.057 0.000 0.952 88 R CB -0.578 29.756 30.300 0.057 0.000 0.850 88 R HN 0.373 nan 8.270 nan 0.000 0.433 89 W N 1.285 122.558 121.300 -0.044 0.000 2.335 89 W HA -0.201 4.424 4.660 -0.059 0.000 0.311 89 W C 1.764 178.241 176.519 -0.071 0.000 1.213 89 W CA 1.732 59.041 57.345 -0.061 0.000 1.274 89 W CB -0.334 29.087 29.460 -0.066 0.000 1.148 89 W HN 0.076 nan 8.180 nan 0.000 0.498 90 L N 0.217 121.588 121.223 0.247 0.000 2.042 90 L HA -0.261 4.045 4.340 -0.056 0.000 0.210 90 L C 2.711 179.526 176.870 -0.092 0.000 1.076 90 L CA 1.820 56.714 54.840 0.089 0.000 0.749 90 L CB -1.039 41.119 42.059 0.165 0.000 0.893 90 L HN -0.007 nan 8.230 nan 0.000 0.432 91 R N -0.080 120.376 120.500 -0.074 0.000 2.200 91 R HA -0.159 4.147 4.340 -0.056 0.000 0.234 91 R C 1.908 178.107 176.300 -0.169 0.000 1.127 91 R CA 1.816 57.856 56.100 -0.100 0.000 0.989 91 R CB -0.065 30.196 30.300 -0.065 0.000 0.869 91 R HN 0.540 nan 8.270 nan 0.000 0.459 92 T N -3.857 110.534 114.554 -0.271 0.000 3.044 92 T HA 0.406 4.722 4.350 -0.056 0.000 0.260 92 T C 0.404 174.828 174.700 -0.460 0.000 1.019 92 T CA 0.004 61.915 62.100 -0.315 0.000 0.921 92 T CB 0.587 69.283 68.868 -0.287 0.000 1.053 92 T HN 0.188 nan 8.240 nan 0.000 0.533 93 A N 1.347 123.773 122.820 -0.655 0.000 2.386 93 A HA 0.485 4.771 4.320 -0.056 0.000 0.248 93 A C 0.074 177.381 177.584 -0.462 0.000 1.082 93 A CA -0.394 51.133 52.037 -0.850 0.000 0.789 93 A CB 0.109 18.239 19.000 -1.450 0.000 1.025 93 A HN 0.277 nan 8.150 nan 0.000 0.490 94 D N 1.180 121.342 120.400 -0.397 0.000 2.638 94 D HA 0.382 4.988 4.640 -0.056 0.000 0.245 94 D C -0.342 175.857 176.300 -0.168 0.000 1.176 94 D CA 0.009 53.879 54.000 -0.217 0.000 0.996 94 D CB 0.077 40.790 40.800 -0.145 0.000 1.012 94 D HN 0.443 nan 8.370 nan 0.000 0.515 95 V N -0.446 119.380 119.914 -0.146 0.000 2.919 95 V HA 0.538 4.624 4.120 -0.056 0.000 0.316 95 V C 0.777 176.860 176.094 -0.018 0.000 1.077 95 V CA -0.602 61.677 62.300 -0.034 0.000 0.977 95 V CB 2.304 34.138 31.823 0.018 0.000 1.039 95 V HN -0.004 nan 8.190 nan 0.000 0.441 96 D N 1.053 121.458 120.400 0.008 0.000 2.183 96 D HA 0.106 4.712 4.640 -0.056 0.000 0.205 96 D C 0.388 176.658 176.300 -0.049 0.000 0.962 96 D CA 1.472 55.465 54.000 -0.011 0.000 0.849 96 D CB 0.790 41.593 40.800 0.005 0.000 0.978 96 D HN 0.489 nan 8.370 nan 0.000 0.488 97 V N 1.379 121.240 119.914 -0.087 0.000 2.686 97 V HA 0.281 4.367 4.120 -0.056 0.000 0.306 97 V C -0.151 175.874 176.094 -0.114 0.000 1.065 97 V CA -0.954 61.235 62.300 -0.184 0.000 0.894 97 V CB 2.641 34.150 31.823 -0.523 0.000 1.004 97 V HN -0.275 nan 8.190 nan 0.000 0.424 98 V N 3.474 123.348 119.914 -0.067 0.000 2.350 98 V HA 0.382 4.469 4.120 -0.056 0.000 0.276 98 V C -0.195 175.810 176.094 -0.148 0.000 1.028 98 V CA -0.354 61.946 62.300 0.001 0.000 0.860 98 V CB 0.976 32.901 31.823 0.169 0.000 0.990 98 V HN 0.980 nan 8.190 nan 0.000 0.453 99 H N 3.235 122.174 119.070 -0.219 0.000 2.673 99 H HA 0.368 4.886 4.556 -0.063 0.000 0.293 99 H C -0.806 174.348 175.328 -0.290 0.000 1.065 99 H CA -0.803 55.056 56.048 -0.315 0.000 1.236 99 H CB 0.898 30.531 29.762 -0.214 0.000 1.389 99 H HN 0.730 nan 8.280 nan 0.000 0.481 100 D N 2.858 123.169 120.400 -0.148 0.000 2.317 100 D HA 0.032 4.638 4.640 -0.056 0.000 0.252 100 D C 0.420 176.632 176.300 -0.146 0.000 1.174 100 D CA -0.010 53.962 54.000 -0.048 0.000 0.866 100 D CB 0.678 41.525 40.800 0.077 0.000 1.127 100 D HN 0.705 nan 8.370 nan 0.000 0.467 101 H N 1.602 120.756 119.070 0.140 0.000 2.594 101 H HA 0.086 4.605 4.556 -0.061 0.000 0.279 101 H C 1.144 176.688 175.328 0.360 0.000 1.042 101 H CA 0.206 56.412 56.048 0.263 0.000 1.177 101 H CB 0.455 30.350 29.762 0.220 0.000 1.524 101 H HN 0.369 nan 8.280 nan 0.000 0.537 102 S N -0.374 115.551 115.700 0.374 0.000 2.575 102 S HA 0.172 4.608 4.470 -0.056 0.000 0.215 102 S C 1.699 176.537 174.600 0.397 0.000 0.966 102 S CA 0.323 58.740 58.200 0.361 0.000 0.911 102 S CB 0.187 63.527 63.200 0.233 0.000 0.780 102 S HN 0.496 nan 8.310 nan 0.000 0.514 103 G N 0.663 109.740 108.800 0.462 0.000 2.160 103 G HA2 0.153 4.079 3.960 -0.056 0.000 0.244 103 G HA3 0.153 4.079 3.960 -0.056 0.000 0.244 103 G C 0.924 175.927 174.900 0.172 0.000 1.022 103 G CA 0.120 45.412 45.100 0.320 0.000 0.741 103 G HN 1.843 nan 8.290 nan 0.000 0.508 104 G N -2.598 106.330 108.800 0.213 0.000 2.132 104 G HA2 -0.125 3.801 3.960 -0.056 0.000 0.234 104 G HA3 -0.125 3.801 3.960 -0.056 0.000 0.234 104 G C 1.314 176.285 174.900 0.117 0.000 0.989 104 G CA 0.898 46.103 45.100 0.175 0.000 0.676 104 G HN 1.465 nan 8.290 nan 0.000 0.522 105 V N -0.263 119.724 119.914 0.122 0.000 2.527 105 V HA -0.091 3.995 4.120 -0.056 0.000 0.255 105 V C 1.629 177.779 176.094 0.093 0.000 1.081 105 V CA 2.674 65.034 62.300 0.101 0.000 1.092 105 V CB -0.610 31.283 31.823 0.116 0.000 0.673 105 V HN 0.932 nan 8.190 nan 0.000 0.470 106 I N -3.736 116.907 120.570 0.121 0.000 3.239 106 I HA 0.936 5.072 4.170 -0.056 0.000 0.314 106 I C -0.089 176.071 176.117 0.072 0.000 1.126 106 I CA -0.350 61.007 61.300 0.094 0.000 0.973 106 I CB 1.771 39.842 38.000 0.118 0.000 1.252 106 I HN -0.085 nan 8.210 nan 0.000 0.463 107 G N -0.156 108.589 108.800 -0.091 0.000 2.645 107 G HA2 0.608 4.534 3.960 -0.056 0.000 0.292 107 G HA3 0.608 4.534 3.960 -0.056 0.000 0.292 107 G C -2.658 171.786 174.900 -0.761 0.000 1.415 107 G CA -0.840 43.974 45.100 -0.477 0.000 0.785 107 G HN 0.462 nan 8.290 nan 0.000 0.483 108 P HA 0.047 nan 4.420 nan 0.000 0.216 108 P C 1.123 178.228 177.300 -0.325 0.000 1.153 108 P CA 1.373 64.030 63.100 -0.738 0.000 0.848 108 P CB -0.026 31.325 31.700 -0.582 0.000 0.787 109 A N 0.031 122.695 122.820 -0.260 0.000 2.546 109 A HA 0.402 4.688 4.320 -0.056 0.000 0.243 109 A C 1.467 178.983 177.584 -0.113 0.000 1.063 109 A CA 0.722 52.668 52.037 -0.152 0.000 0.757 109 A CB -1.276 17.649 19.000 -0.125 0.000 0.991 109 A HN 0.436 nan 8.150 nan 0.000 0.503 110 G N 1.239 109.987 108.800 -0.086 0.000 2.141 110 G HA2 -0.186 3.741 3.960 -0.056 0.000 0.242 110 G HA3 -0.186 3.741 3.960 -0.056 0.000 0.242 110 G C 0.003 174.866 174.900 -0.062 0.000 0.982 110 G CA 0.282 45.343 45.100 -0.066 0.000 0.662 110 G HN 0.816 nan 8.290 nan 0.000 0.527 111 L N 1.483 122.667 121.223 -0.065 0.000 2.399 111 L HA 0.490 4.797 4.340 -0.056 0.000 0.266 111 L C -1.297 175.537 176.870 -0.060 0.000 1.114 111 L CA -2.198 52.611 54.840 -0.052 0.000 0.804 111 L CB 0.549 42.594 42.059 -0.024 0.000 1.146 111 L HN -0.054 nan 8.230 nan 0.000 0.451 112 P HA 0.185 nan 4.420 nan 0.000 0.271 112 P C -2.581 174.686 177.300 -0.055 0.000 1.218 112 P CA -1.407 61.649 63.100 -0.073 0.000 0.780 112 P CB -0.378 31.264 31.700 -0.096 0.000 0.901 113 P HA 0.100 nan 4.420 nan 0.000 0.264 113 P C 0.983 178.265 177.300 -0.031 0.000 1.193 113 P CA 1.172 64.250 63.100 -0.038 0.000 0.763 113 P CB -0.101 31.578 31.700 -0.035 0.000 0.810 114 G N 1.673 110.458 108.800 -0.024 0.000 2.143 114 G HA2 -0.210 3.717 3.960 -0.056 0.000 0.249 114 G HA3 -0.210 3.717 3.960 -0.056 0.000 0.249 114 G C 0.202 175.093 174.900 -0.015 0.000 0.981 114 G CA -0.050 45.041 45.100 -0.016 0.000 0.665 114 G HN 0.580 nan 8.290 nan 0.000 0.528 115 T N 1.356 115.899 114.554 -0.019 0.000 2.780 115 T HA 0.645 4.961 4.350 -0.056 0.000 0.294 115 T C 0.655 175.360 174.700 0.008 0.000 0.949 115 T CA 0.505 62.598 62.100 -0.011 0.000 1.074 115 T CB 1.629 70.489 68.868 -0.014 0.000 0.910 115 T HN 1.254 nan 8.240 nan 0.000 0.501 116 A N 3.215 126.035 122.820 0.001 0.000 2.354 116 A HA 0.655 4.941 4.320 -0.056 0.000 0.269 116 A C -0.653 176.954 177.584 0.038 0.000 1.109 116 A CA -0.504 51.536 52.037 0.005 0.000 0.800 116 A CB 0.105 19.096 19.000 -0.016 0.000 1.045 116 A HN 0.779 nan 8.150 nan 0.000 0.489 117 F N 2.468 122.351 119.950 -0.112 0.000 2.444 117 F HA 0.703 5.201 4.527 -0.048 0.000 0.342 117 F C -0.524 175.190 175.800 -0.143 0.000 1.121 117 F CA -0.895 57.037 58.000 -0.114 0.000 0.997 117 F CB 1.019 39.956 39.000 -0.105 0.000 1.130 117 F HN 0.526 nan 8.300 nan 0.000 0.454 118 I N 4.188 124.228 120.570 -0.884 0.000 2.802 118 I HA 0.550 4.687 4.170 -0.056 0.000 0.298 118 I C -1.375 174.220 176.117 -0.871 0.000 1.176 118 I CA -0.121 60.786 61.300 -0.655 0.000 1.025 118 I CB 2.066 39.870 38.000 -0.325 0.000 1.243 118 I HN 0.531 nan 8.210 nan 0.000 0.424 119 S N 3.386 118.768 115.700 -0.529 0.000 2.566 119 S HA 0.520 4.956 4.470 -0.056 0.000 0.298 119 S C -0.863 173.626 174.600 -0.185 0.000 1.083 119 S CA -0.657 57.351 58.200 -0.320 0.000 0.978 119 S CB 1.889 65.005 63.200 -0.141 0.000 1.073 119 S HN 0.571 nan 8.310 nan 0.000 0.491 120 S N 1.727 117.334 115.700 -0.155 0.000 2.422 120 S HA 0.273 4.709 4.470 -0.056 0.000 0.298 120 S C -0.590 173.767 174.600 -0.406 0.000 1.118 120 S CA -0.455 57.639 58.200 -0.178 0.000 1.083 120 S CB 0.034 63.181 63.200 -0.090 0.000 0.971 120 S HN 0.673 nan 8.310 nan 0.000 0.478 121 H N 2.833 121.663 119.070 -0.400 0.000 2.819 121 H HA 0.208 4.729 4.556 -0.058 0.000 0.303 121 H C 0.482 175.640 175.328 -0.283 0.000 1.058 121 H CA 0.164 56.064 56.048 -0.246 0.000 1.471 121 H CB 0.197 29.830 29.762 -0.215 0.000 1.480 121 H HN 0.621 nan 8.280 nan 0.000 0.517 122 H N 6.106 124.857 119.070 -0.531 0.000 2.486 122 H HA 0.134 4.655 4.556 -0.058 0.000 0.284 122 H C -0.696 173.970 175.328 -1.103 0.000 1.103 122 H CA 0.033 55.644 56.048 -0.730 0.000 1.089 122 H CB -0.103 29.212 29.762 -0.746 0.000 1.603 122 H HN 0.380 nan 8.280 nan 0.000 0.557 123 F N -1.073 118.596 119.950 -0.468 0.000 2.603 123 F HA 0.212 4.706 4.527 -0.054 0.000 0.317 123 F C 1.549 177.271 175.800 -0.131 0.000 1.066 123 F CA -0.799 57.042 58.000 -0.265 0.000 0.941 123 F CB 1.534 40.437 39.000 -0.162 0.000 1.291 123 F HN -0.305 nan 8.300 nan 0.000 0.472 124 T N -0.420 114.200 114.554 0.110 0.000 3.088 124 T HA 0.028 4.344 4.350 -0.056 0.000 0.259 124 T C 0.573 175.436 174.700 0.272 0.000 1.122 124 T CA 1.134 63.229 62.100 -0.007 0.000 1.095 124 T CB -0.289 68.349 68.868 -0.384 0.000 0.930 124 T HN 0.688 nan 8.240 nan 0.000 0.508 125 T N 0.070 114.853 114.554 0.382 0.000 2.952 125 T HA 0.564 4.881 4.350 -0.056 0.000 0.286 125 T C -0.170 174.752 174.700 0.370 0.000 1.024 125 T CA -1.141 61.154 62.100 0.325 0.000 1.029 125 T CB 1.302 70.343 68.868 0.287 0.000 1.094 125 T HN 0.083 nan 8.240 nan 0.000 0.515 126 R N 1.742 122.345 120.500 0.172 0.000 2.570 126 R HA 0.296 4.602 4.340 -0.056 0.000 0.277 126 R C -2.171 174.155 176.300 0.044 0.000 1.039 126 R CA -1.230 54.912 56.100 0.070 0.000 1.065 126 R CB -0.330 29.988 30.300 0.030 0.000 0.964 126 R HN 0.546 nan 8.270 nan 0.000 0.428 127 P HA 0.040 nan 4.420 nan 0.000 0.282 127 P C 0.808 178.120 177.300 0.020 0.000 1.249 127 P CA -0.378 62.675 63.100 -0.078 0.000 0.806 127 P CB 1.016 32.518 31.700 -0.331 0.000 0.984 128 V N 2.731 122.685 119.914 0.065 0.000 2.282 128 V HA -0.229 3.857 4.120 -0.056 0.000 0.249 128 V C 0.936 177.054 176.094 0.040 0.000 1.057 128 V CA 1.955 64.284 62.300 0.048 0.000 1.032 128 V CB -1.279 30.577 31.823 0.056 0.000 0.645 128 V HN 0.637 nan 8.190 nan 0.000 0.447 129 N N 0.655 119.402 118.700 0.077 0.000 3.194 129 N HA 0.202 4.909 4.740 -0.056 0.000 0.271 129 N C -2.001 173.561 175.510 0.086 0.000 1.308 129 N CA -1.014 52.094 53.050 0.097 0.000 1.042 129 N CB 1.017 39.651 38.487 0.245 0.000 1.310 129 N HN 0.344 nan 8.380 nan 0.000 0.502 130 P HA -0.106 nan 4.420 nan 0.000 0.220 130 P C 0.296 177.631 177.300 0.058 0.000 1.148 130 P CA 0.708 63.843 63.100 0.059 0.000 0.803 130 P CB 0.376 32.112 31.700 0.060 0.000 0.782 131 V N 0.803 120.722 119.914 0.009 0.000 2.572 131 V HA 0.351 4.437 4.120 -0.056 0.000 0.291 131 V C 1.611 177.609 176.094 -0.160 0.000 1.039 131 V CA 0.938 63.180 62.300 -0.097 0.000 1.055 131 V CB -0.298 31.462 31.823 -0.104 0.000 0.969 131 V HN 0.474 nan 8.190 nan 0.000 0.482 132 G N 3.165 111.619 108.800 -0.578 0.000 2.249 132 G HA2 -0.263 3.663 3.960 -0.056 0.000 0.273 132 G HA3 -0.263 3.663 3.960 -0.056 0.000 0.273 132 G C 0.162 175.020 174.900 -0.069 0.000 1.036 132 G CA 0.168 44.893 45.100 -0.626 0.000 0.824 132 G HN 0.890 nan 8.290 nan 0.000 0.504 133 C N 0.987 120.362 119.300 0.125 0.000 2.365 133 C HA 0.926 5.352 4.460 -0.056 0.000 0.351 133 C C 1.034 176.080 174.990 0.094 0.000 1.240 133 C CA 0.498 59.526 59.018 0.016 0.000 2.062 133 C CB 0.812 28.459 27.740 -0.155 0.000 2.387 133 C HN 1.048 nan 8.230 nan 0.000 0.537 134 T N 2.414 116.877 114.554 -0.151 0.000 2.924 134 T HA 0.716 5.032 4.350 -0.056 0.000 0.291 134 T C -1.300 173.154 174.700 -0.410 0.000 1.045 134 T CA -0.381 61.634 62.100 -0.142 0.000 1.015 134 T CB 1.254 70.155 68.868 0.054 0.000 1.103 134 T HN 0.644 nan 8.240 nan 0.000 0.496 135 Y N 0.122 120.467 120.300 0.075 0.000 2.499 135 Y HA 0.458 4.972 4.550 -0.059 0.000 0.347 135 Y C 1.619 177.535 175.900 0.027 0.000 0.987 135 Y CA -0.997 57.146 58.100 0.071 0.000 1.044 135 Y CB 2.450 40.952 38.460 0.070 0.000 1.245 135 Y HN 0.827 nan 8.280 nan 0.000 0.461 136 S N -0.667 115.130 115.700 0.161 0.000 2.489 136 S HA 0.075 4.511 4.470 -0.056 0.000 0.228 136 S C 0.385 175.017 174.600 0.053 0.000 0.995 136 S CA 0.436 58.682 58.200 0.078 0.000 0.934 136 S CB -0.200 63.024 63.200 0.040 0.000 0.771 136 S HN 0.583 nan 8.310 nan 0.000 0.522 137 S N -0.270 115.476 115.700 0.078 0.000 2.550 137 S HA 0.542 4.979 4.470 -0.056 0.000 0.270 137 S C 0.100 174.710 174.600 0.018 0.000 1.145 137 S CA -1.090 57.127 58.200 0.028 0.000 0.852 137 S CB 1.616 64.807 63.200 -0.015 0.000 1.119 137 S HN 0.068 nan 8.310 nan 0.000 0.465 138 R N 0.614 121.109 120.500 -0.008 0.000 2.120 138 R HA -0.034 4.272 4.340 -0.056 0.000 0.234 138 R C 2.389 178.657 176.300 -0.053 0.000 1.123 138 R CA 1.503 57.581 56.100 -0.037 0.000 0.975 138 R CB -0.738 29.546 30.300 -0.027 0.000 0.866 138 R HN 0.806 nan 8.270 nan 0.000 0.446 139 A N 0.913 123.707 122.820 -0.044 0.000 1.858 139 A HA -0.235 4.051 4.320 -0.056 0.000 0.216 139 A C 2.084 179.640 177.584 -0.047 0.000 1.190 139 A CA 1.207 53.213 52.037 -0.052 0.000 0.617 139 A CB -0.575 18.381 19.000 -0.074 0.000 0.827 139 A HN 0.319 nan 8.150 nan 0.000 0.443 140 Q N -0.547 119.224 119.800 -0.048 0.000 2.062 140 Q HA -0.292 4.015 4.340 -0.056 0.000 0.209 140 Q C 2.420 178.369 176.000 -0.086 0.000 0.996 140 Q CA 2.326 58.136 55.803 0.012 0.000 0.859 140 Q CB -0.221 28.570 28.738 0.087 0.000 0.920 140 Q HN 0.689 nan 8.270 nan 0.000 0.415 141 R N -0.354 119.965 120.500 -0.300 0.000 2.070 141 R HA -0.172 4.134 4.340 -0.056 0.000 0.233 141 R C 2.216 178.273 176.300 -0.405 0.000 1.137 141 R CA 1.435 57.046 56.100 -0.815 0.000 0.945 141 R CB -0.451 29.435 30.300 -0.689 0.000 0.845 141 R HN 0.305 nan 8.270 nan 0.000 0.430 142 A N 0.359 123.064 122.820 -0.190 0.000 1.884 142 A HA -0.296 3.990 4.320 -0.056 0.000 0.219 142 A C 2.076 179.632 177.584 -0.047 0.000 1.197 142 A CA 2.135 54.116 52.037 -0.094 0.000 0.637 142 A CB -1.129 17.850 19.000 -0.035 0.000 0.827 142 A HN 0.715 nan 8.150 nan 0.000 0.450 143 H N -1.241 117.764 119.070 -0.108 0.000 2.423 143 H HA -0.078 4.444 4.556 -0.057 0.000 0.297 143 H C 1.581 176.886 175.328 -0.038 0.000 1.075 143 H CA 1.828 57.840 56.048 -0.060 0.000 1.342 143 H CB -0.355 29.371 29.762 -0.060 0.000 1.395 143 H HN 0.427 nan 8.280 nan 0.000 0.530 144 C N 0.520 119.795 119.300 -0.042 0.000 2.573 144 C HA 0.331 4.757 4.460 -0.056 0.000 0.273 144 C C 1.714 176.654 174.990 -0.083 0.000 1.346 144 C CA 0.639 59.631 59.018 -0.043 0.000 1.702 144 C CB -1.099 26.699 27.740 0.096 0.000 1.751 144 C HN 0.906 nan 8.230 nan 0.000 0.583 145 G N 0.879 109.610 108.800 -0.115 0.000 2.198 145 G HA2 -0.119 3.807 3.960 -0.056 0.000 0.260 145 G HA3 -0.119 3.807 3.960 -0.056 0.000 0.260 145 G C 0.327 175.183 174.900 -0.075 0.000 1.025 145 G CA 0.111 45.163 45.100 -0.081 0.000 0.769 145 G HN 0.815 nan 8.290 nan 0.000 0.507 146 G N 0.070 108.757 108.800 -0.188 0.000 2.380 146 G HA2 0.652 4.579 3.960 -0.056 0.000 0.262 146 G HA3 0.652 4.579 3.960 -0.056 0.000 0.262 146 G C 0.898 175.754 174.900 -0.072 0.000 1.243 146 G CA 0.535 45.548 45.100 -0.145 0.000 0.865 146 G HN 1.165 nan 8.290 nan 0.000 0.513 147 G N 1.148 109.973 108.800 0.041 0.000 2.664 147 G HA2 0.210 4.136 3.960 -0.056 0.000 0.242 147 G HA3 0.210 4.136 3.960 -0.056 0.000 0.242 147 G C 0.501 175.411 174.900 0.016 0.000 1.225 147 G CA -0.368 44.755 45.100 0.039 0.000 0.849 147 G HN 0.502 nan 8.290 nan 0.000 0.581 148 D N -0.373 120.027 120.400 0.000 0.000 2.378 148 D HA -0.027 4.579 4.640 -0.056 0.000 0.227 148 D C 1.107 177.384 176.300 -0.038 0.000 1.012 148 D CA 0.772 54.758 54.000 -0.023 0.000 0.905 148 D CB 0.383 41.172 40.800 -0.019 0.000 0.895 148 D HN 0.462 nan 8.370 nan 0.000 0.532 149 D N -0.696 119.690 120.400 -0.023 0.000 2.379 149 D HA 0.178 4.784 4.640 -0.056 0.000 0.208 149 D C 0.028 176.188 176.300 -0.234 0.000 1.065 149 D CA -0.005 53.950 54.000 -0.075 0.000 0.848 149 D CB 0.455 41.270 40.800 0.025 0.000 0.949 149 D HN -0.010 nan 8.370 nan 0.000 0.509 150 A N 1.529 124.278 122.820 -0.120 0.000 2.310 150 A HA 0.460 4.746 4.320 -0.056 0.000 0.300 150 A C -2.332 175.156 177.584 -0.159 0.000 1.269 150 A CA -1.236 50.709 52.037 -0.153 0.000 0.909 150 A CB 0.212 19.408 19.000 0.327 0.000 1.144 150 A HN -0.029 nan 8.150 nan 0.000 0.540 151 P HA 0.122 nan 4.420 nan 0.000 0.264 151 P C -0.588 176.670 177.300 -0.070 0.000 1.179 151 P CA 0.224 63.161 63.100 -0.272 0.000 0.763 151 P CB 0.557 32.024 31.700 -0.387 0.000 0.806 152 V N 5.388 125.263 119.914 -0.064 0.000 2.448 152 V HA 0.468 4.554 4.120 -0.056 0.000 0.295 152 V C 0.219 176.277 176.094 -0.061 0.000 1.025 152 V CA -0.201 62.100 62.300 0.002 0.000 0.859 152 V CB 1.075 32.905 31.823 0.013 0.000 0.988 152 V HN 0.377 nan 8.190 nan 0.000 0.431 153 I N 7.207 127.745 120.570 -0.053 0.000 2.590 153 I HA 0.328 4.464 4.170 -0.056 0.000 0.283 153 I C -2.499 173.616 176.117 -0.003 0.000 1.154 153 I CA -1.416 59.813 61.300 -0.117 0.000 1.067 153 I CB 2.794 40.546 38.000 -0.413 0.000 1.243 153 I HN 0.447 nan 8.210 nan 0.000 0.451 154 P HA 0.228 nan 4.420 nan 0.000 0.274 154 P C 0.020 177.331 177.300 0.020 0.000 1.260 154 P CA -0.241 62.864 63.100 0.008 0.000 0.793 154 P CB 1.028 32.733 31.700 0.009 0.000 1.048 155 I N 2.060 122.575 120.570 -0.090 0.000 2.742 155 I HA -0.018 4.119 4.170 -0.056 0.000 0.287 155 I C -1.547 174.580 176.117 0.018 0.000 1.186 155 I CA -1.079 60.194 61.300 -0.045 0.000 1.417 155 I CB -0.243 37.671 38.000 -0.143 0.000 1.377 155 I HN 0.232 nan 8.210 nan 0.000 0.556 156 P HA 0.160 nan 4.420 nan 0.000 0.277 156 P C -0.863 176.534 177.300 0.163 0.000 1.240 156 P CA -0.224 62.998 63.100 0.204 0.000 0.798 156 P CB 1.930 33.780 31.700 0.250 0.000 0.979 157 V N 2.040 122.072 119.914 0.197 0.000 2.577 157 V HA 0.290 4.376 4.120 -0.056 0.000 0.303 157 V C -1.155 175.002 176.094 0.105 0.000 1.042 157 V CA -0.629 61.741 62.300 0.117 0.000 0.872 157 V CB 1.614 33.447 31.823 0.017 0.000 0.998 157 V HN 0.475 nan 8.190 nan 0.000 0.423 158 D N 7.861 128.270 120.400 0.015 0.000 2.359 158 D HA 0.460 5.066 4.640 -0.056 0.000 0.230 158 D C -1.792 174.467 176.300 -0.069 0.000 1.118 158 D CA -2.120 51.681 54.000 -0.331 0.000 0.844 158 D CB 2.421 42.963 40.800 -0.429 0.000 1.059 158 D HN 0.274 nan 8.370 nan 0.000 0.493 159 P HA -0.077 nan 4.420 nan 0.000 0.218 159 P C 0.913 178.239 177.300 0.043 0.000 1.148 159 P CA 0.920 64.043 63.100 0.037 0.000 0.822 159 P CB 0.201 31.915 31.700 0.023 0.000 0.784 160 A N -0.327 122.472 122.820 -0.036 0.000 2.121 160 A HA -0.139 4.148 4.320 -0.056 0.000 0.218 160 A C 2.036 179.593 177.584 -0.045 0.000 1.154 160 A CA 1.077 53.095 52.037 -0.031 0.000 0.679 160 A CB -0.752 18.223 19.000 -0.042 0.000 0.795 160 A HN 0.006 nan 8.150 nan 0.000 0.458 161 R N -1.745 118.720 120.500 -0.059 0.000 2.299 161 R HA 0.175 4.481 4.340 -0.056 0.000 0.197 161 R C -0.530 175.404 176.300 -0.610 0.000 0.971 161 R CA 0.402 56.359 56.100 -0.239 0.000 1.030 161 R CB -0.323 29.843 30.300 -0.225 0.000 0.932 161 R HN 0.624 nan 8.270 nan 0.000 0.477 162 Y N -0.649 119.599 120.300 -0.087 0.000 2.790 162 Y HA 0.391 4.906 4.550 -0.058 0.000 0.323 162 Y C 0.640 176.504 175.900 -0.060 0.000 1.230 162 Y CA -1.176 56.864 58.100 -0.100 0.000 1.121 162 Y CB 0.687 39.065 38.460 -0.137 0.000 1.328 162 Y HN -0.372 nan 8.280 nan 0.000 0.514 163 R N 0.863 121.436 120.500 0.123 0.000 2.539 163 R HA 0.363 4.669 4.340 -0.056 0.000 0.275 163 R C -0.182 176.146 176.300 0.046 0.000 1.077 163 R CA -0.196 55.937 56.100 0.055 0.000 1.097 163 R CB 0.805 31.130 30.300 0.042 0.000 1.018 163 R HN 0.846 nan 8.270 nan 0.000 0.483 164 S N 0.188 115.902 115.700 0.024 0.000 2.745 164 S HA 0.496 4.932 4.470 -0.056 0.000 0.292 164 S C 1.122 175.724 174.600 0.003 0.000 1.127 164 S CA -0.321 57.888 58.200 0.014 0.000 1.007 164 S CB 1.346 64.552 63.200 0.011 0.000 1.165 164 S HN 0.572 nan 8.310 nan 0.000 0.544 165 A N 0.621 123.439 122.820 -0.003 0.000 1.873 165 A HA 0.236 4.522 4.320 -0.056 0.000 0.215 165 A C 2.339 179.920 177.584 -0.005 0.000 1.186 165 A CA 1.645 53.677 52.037 -0.008 0.000 0.616 165 A CB -1.750 17.243 19.000 -0.012 0.000 0.823 165 A HN 1.305 nan 8.150 nan 0.000 0.442 166 A N -0.004 122.815 122.820 -0.002 0.000 1.978 166 A HA -0.219 4.067 4.320 -0.056 0.000 0.220 166 A C 1.653 179.238 177.584 0.001 0.000 1.170 166 A CA 1.940 53.977 52.037 -0.000 0.000 0.636 166 A CB -0.632 18.369 19.000 0.001 0.000 0.810 166 A HN 0.461 nan 8.150 nan 0.000 0.448 167 D N -1.060 119.342 120.400 0.003 0.000 2.263 167 D HA -0.092 4.514 4.640 -0.056 0.000 0.208 167 D C 0.638 176.941 176.300 0.005 0.000 0.971 167 D CA 0.947 54.950 54.000 0.005 0.000 0.867 167 D CB -0.328 40.477 40.800 0.009 0.000 0.929 167 D HN 0.559 nan 8.370 nan 0.000 0.492 168 Q N -0.622 119.179 119.800 0.001 0.000 2.435 168 Q HA -0.180 4.127 4.340 -0.056 0.000 0.312 168 Q C -0.955 175.047 176.000 0.003 0.000 1.333 168 Q CA -0.133 55.670 55.803 0.000 0.000 0.883 168 Q CB -1.020 27.718 28.738 0.000 0.000 1.170 168 Q HN 0.075 nan 8.270 nan 0.000 0.443 169 V N 0.891 120.807 119.914 0.004 0.000 2.485 169 V HA 0.271 4.357 4.120 -0.056 0.000 0.287 169 V C 0.945 177.039 176.094 0.000 0.000 1.022 169 V CA 0.374 62.678 62.300 0.008 0.000 1.067 169 V CB 0.821 32.652 31.823 0.013 0.000 0.967 169 V HN 0.478 nan 8.190 nan 0.000 0.479 170 A N 6.827 129.651 122.820 0.007 0.000 2.492 170 A HA 0.268 4.554 4.320 -0.056 0.000 0.254 170 A C 0.574 178.153 177.584 -0.009 0.000 1.091 170 A CA -0.309 51.729 52.037 0.002 0.000 0.768 170 A CB -0.041 18.966 19.000 0.012 0.000 1.028 170 A HN 0.713 nan 8.150 nan 0.000 0.498 171 K N 2.357 122.742 120.400 -0.024 0.000 2.382 171 K HA 0.159 4.446 4.320 -0.056 0.000 0.275 171 K C 0.260 176.829 176.600 -0.053 0.000 1.009 171 K CA 0.238 56.493 56.287 -0.053 0.000 0.970 171 K CB 0.566 33.044 32.500 -0.036 0.000 0.934 171 K HN 0.757 nan 8.250 nan 0.000 0.479 172 E N 1.231 121.349 120.200 -0.136 0.000 2.281 172 E HA 0.125 4.441 4.350 -0.056 0.000 0.257 172 E C 0.143 176.652 176.600 -0.152 0.000 0.971 172 E CA -0.659 55.677 56.400 -0.107 0.000 0.839 172 E CB 0.864 30.539 29.700 -0.042 0.000 1.238 172 E HN 0.334 nan 8.360 nan 0.000 0.412 173 D N 0.091 120.460 120.400 -0.052 0.000 2.312 173 D HA -0.001 4.605 4.640 -0.056 0.000 0.211 173 D C 0.613 176.890 176.300 -0.038 0.000 0.964 173 D CA 0.601 54.558 54.000 -0.072 0.000 0.877 173 D CB -0.171 40.624 40.800 -0.009 0.000 0.924 173 D HN 0.238 nan 8.370 nan 0.000 0.515 174 F N 0.095 120.069 119.950 0.040 0.000 2.370 174 F HA 0.488 4.981 4.527 -0.056 0.000 0.324 174 F C -0.124 175.732 175.800 0.093 0.000 1.116 174 F CA -1.382 56.648 58.000 0.049 0.000 1.123 174 F CB 0.415 39.441 39.000 0.042 0.000 1.238 174 F HN -0.353 nan 8.300 nan 0.000 0.536 175 L N 2.852 124.305 121.223 0.384 0.000 2.360 175 L HA 0.573 4.879 4.340 -0.056 0.000 0.271 175 L C -0.853 176.265 176.870 0.414 0.000 1.057 175 L CA -1.126 53.895 54.840 0.302 0.000 0.803 175 L CB 1.583 43.779 42.059 0.227 0.000 1.207 175 L HN 0.692 nan 8.230 nan 0.000 0.445 176 L N 2.058 123.462 121.223 0.301 0.000 2.409 176 L HA 0.519 4.826 4.340 -0.056 0.000 0.272 176 L C -1.350 175.652 176.870 0.220 0.000 0.980 176 L CA -0.093 54.931 54.840 0.306 0.000 0.826 176 L CB 1.673 43.936 42.059 0.340 0.000 1.268 176 L HN 0.351 nan 8.230 nan 0.000 0.407 177 F N 6.031 126.028 119.950 0.078 0.000 2.458 177 F HA 0.692 5.187 4.527 -0.054 0.000 0.336 177 F C -0.426 175.402 175.800 0.046 0.000 1.114 177 F CA -0.612 57.416 58.000 0.047 0.000 0.987 177 F CB 1.618 40.641 39.000 0.038 0.000 1.130 177 F HN 0.582 nan 8.300 nan 0.000 0.458 178 M N 6.753 126.124 119.600 -0.382 0.000 1.956 178 M HA 0.607 5.054 4.480 -0.056 0.000 0.256 178 M C -0.930 175.190 176.300 -0.301 0.000 0.869 178 M CA 0.125 55.318 55.300 -0.178 0.000 0.886 178 M CB 0.791 33.343 32.600 -0.081 0.000 1.739 178 M HN 0.736 nan 8.290 nan 0.000 0.381 179 G N 1.603 110.338 108.800 -0.107 0.000 2.427 179 G HA2 0.360 4.286 3.960 -0.056 0.000 0.306 179 G HA3 0.360 4.286 3.960 -0.056 0.000 0.306 179 G C -1.682 173.363 174.900 0.243 0.000 1.280 179 G CA -1.115 44.035 45.100 0.083 0.000 0.837 179 G HN 0.435 nan 8.290 nan 0.000 0.482 180 R N 0.037 120.602 120.500 0.109 0.000 2.449 180 R HA 0.266 4.572 4.340 -0.056 0.000 0.296 180 R C 0.142 176.523 176.300 0.135 0.000 1.047 180 R CA -0.166 55.876 56.100 -0.097 0.000 1.018 180 R CB 0.916 31.047 30.300 -0.281 0.000 0.962 180 R HN 0.212 nan 8.270 nan 0.000 0.428 181 V N 4.012 123.982 119.914 0.094 0.000 2.070 181 V HA -0.008 4.078 4.120 -0.056 0.000 0.239 181 V C 0.108 176.362 176.094 0.267 0.000 1.472 181 V CA 0.609 62.979 62.300 0.117 0.000 1.453 181 V CB -0.438 31.441 31.823 0.094 0.000 1.503 181 V HN 0.654 nan 8.190 nan 0.000 0.501 182 S N 4.252 120.041 115.700 0.148 0.000 2.600 182 S HA 0.520 4.956 4.470 -0.056 0.000 0.300 182 S C -1.804 172.582 174.600 -0.357 0.000 1.087 182 S CA -1.053 57.097 58.200 -0.083 0.000 0.965 182 S CB 2.337 65.404 63.200 -0.222 0.000 1.089 182 S HN 0.260 nan 8.310 nan 0.000 0.496 183 P HA -0.150 nan 4.420 nan 0.000 0.216 183 P C 1.247 178.412 177.300 -0.225 0.000 1.153 183 P CA 1.136 63.834 63.100 -0.670 0.000 0.848 183 P CB -0.172 31.206 31.700 -0.536 0.000 0.787 184 H N -1.374 117.581 119.070 -0.192 0.000 2.559 184 H HA 0.157 4.679 4.556 -0.057 0.000 0.273 184 H C 0.909 176.073 175.328 -0.273 0.000 1.000 184 H CA 0.721 56.603 56.048 -0.276 0.000 1.195 184 H CB -0.268 29.094 29.762 -0.666 0.000 1.368 184 H HN 0.065 nan 8.280 nan 0.000 0.592 185 K N 0.512 120.634 120.400 -0.463 0.000 2.361 185 K HA 0.112 4.399 4.320 -0.056 0.000 0.194 185 K C 1.184 177.920 176.600 0.226 0.000 1.032 185 K CA 0.562 56.799 56.287 -0.084 0.000 1.048 185 K CB 0.226 32.739 32.500 0.022 0.000 0.842 185 K HN 0.532 nan 8.250 nan 0.000 0.526 186 G N 1.712 110.614 108.800 0.170 0.000 2.246 186 G HA2 -0.327 3.599 3.960 -0.056 0.000 0.273 186 G HA3 -0.327 3.599 3.960 -0.056 0.000 0.273 186 G C 1.059 176.095 174.900 0.227 0.000 1.055 186 G CA 0.611 45.860 45.100 0.249 0.000 0.851 186 G HN 0.344 nan 8.290 nan 0.000 0.500 187 A N -0.502 122.343 122.820 0.041 0.000 1.927 187 A HA 0.002 4.289 4.320 -0.056 0.000 0.220 187 A C 2.454 179.915 177.584 -0.205 0.000 1.185 187 A CA 2.403 54.125 52.037 -0.524 0.000 0.639 187 A CB -0.259 18.285 19.000 -0.760 0.000 0.820 187 A HN 1.579 nan 8.150 nan 0.000 0.451 188 L N -0.385 120.841 121.223 0.005 0.000 2.012 188 L HA -0.166 4.140 4.340 -0.056 0.000 0.210 188 L C 2.089 179.035 176.870 0.126 0.000 1.073 188 L CA 2.786 57.655 54.840 0.049 0.000 0.748 188 L CB -0.652 41.534 42.059 0.212 0.000 0.891 188 L HN 0.403 nan 8.230 nan 0.000 0.431 189 E N -0.015 120.307 120.200 0.203 0.000 2.072 189 E HA -0.076 4.240 4.350 -0.056 0.000 0.191 189 E C 2.249 179.004 176.600 0.258 0.000 0.985 189 E CA 1.381 57.964 56.400 0.304 0.000 0.801 189 E CB -0.560 29.355 29.700 0.357 0.000 0.750 189 E HN 0.628 nan 8.360 nan 0.000 0.452 190 A N 1.114 124.034 122.820 0.166 0.000 1.892 190 A HA -0.209 4.077 4.320 -0.056 0.000 0.218 190 A C 2.397 179.996 177.584 0.025 0.000 1.188 190 A CA 2.163 54.273 52.037 0.121 0.000 0.631 190 A CB -1.041 18.088 19.000 0.216 0.000 0.822 190 A HN 0.302 nan 8.150 nan 0.000 0.447 191 A N -0.379 122.387 122.820 -0.091 0.000 1.940 191 A HA 0.125 4.412 4.320 -0.056 0.000 0.219 191 A C 2.467 179.704 177.584 -0.579 0.000 1.176 191 A CA 2.191 54.075 52.037 -0.255 0.000 0.631 191 A CB -0.919 17.950 19.000 -0.219 0.000 0.814 191 A HN 1.120 nan 8.150 nan 0.000 0.446 192 A N -1.595 120.905 122.820 -0.533 0.000 1.929 192 A HA 0.037 4.323 4.320 -0.056 0.000 0.216 192 A C 2.024 179.594 177.584 -0.023 0.000 1.176 192 A CA 1.393 53.165 52.037 -0.442 0.000 0.628 192 A CB -0.597 18.480 19.000 0.130 0.000 0.816 192 A HN 0.657 nan 8.150 nan 0.000 0.444 193 F N 0.739 120.540 119.950 -0.249 0.000 2.206 193 F HA 0.067 4.561 4.527 -0.054 0.000 0.298 193 F C 2.465 178.091 175.800 -0.290 0.000 1.090 193 F CA 1.014 58.663 58.000 -0.584 0.000 1.323 193 F CB -0.199 38.283 39.000 -0.864 0.000 1.028 193 F HN 0.247 nan 8.300 nan 0.000 0.492 194 A N -0.295 122.501 122.820 -0.040 0.000 1.877 194 A HA -0.303 3.984 4.320 -0.056 0.000 0.216 194 A C 2.012 179.522 177.584 -0.124 0.000 1.186 194 A CA 2.084 54.092 52.037 -0.047 0.000 0.620 194 A CB -1.500 17.520 19.000 0.033 0.000 0.822 194 A HN 0.660 nan 8.150 nan 0.000 0.443 195 H N 0.050 118.995 119.070 -0.208 0.000 2.387 195 H HA -0.016 4.506 4.556 -0.056 0.000 0.299 195 H C 2.057 177.304 175.328 -0.135 0.000 1.099 195 H CA 1.985 57.951 56.048 -0.138 0.000 1.315 195 H CB -0.252 29.433 29.762 -0.128 0.000 1.380 195 H HN 0.390 nan 8.280 nan 0.000 0.513 196 A N -0.294 122.359 122.820 -0.278 0.000 1.902 196 A HA -0.153 4.133 4.320 -0.056 0.000 0.217 196 A C 2.590 179.946 177.584 -0.381 0.000 1.181 196 A CA 1.406 53.249 52.037 -0.322 0.000 0.623 196 A CB -1.072 17.765 19.000 -0.272 0.000 0.818 196 A HN 0.664 nan 8.150 nan 0.000 0.443 197 C N -1.539 117.488 119.300 -0.455 0.000 2.481 197 C HA 0.386 4.812 4.460 -0.056 0.000 0.275 197 C C 2.070 176.929 174.990 -0.218 0.000 1.419 197 C CA 0.278 59.094 59.018 -0.336 0.000 1.773 197 C CB -1.092 26.454 27.740 -0.324 0.000 1.862 197 C HN 1.136 nan 8.230 nan 0.000 0.530 198 G N 0.564 109.233 108.800 -0.218 0.000 2.136 198 G HA2 -0.193 3.733 3.960 -0.056 0.000 0.242 198 G HA3 -0.193 3.733 3.960 -0.056 0.000 0.242 198 G C 0.165 175.013 174.900 -0.087 0.000 0.989 198 G CA -0.113 44.894 45.100 -0.155 0.000 0.682 198 G HN 0.499 nan 8.290 nan 0.000 0.522 199 R N -0.734 119.722 120.500 -0.073 0.000 2.606 199 R HA 0.629 4.935 4.340 -0.056 0.000 0.249 199 R C 0.317 176.633 176.300 0.026 0.000 1.127 199 R CA -0.829 55.259 56.100 -0.020 0.000 1.133 199 R CB 0.502 30.798 30.300 -0.007 0.000 1.243 199 R HN 0.080 nan 8.270 nan 0.000 0.558 200 R N 0.948 121.489 120.500 0.069 0.000 2.486 200 R HA 0.328 4.634 4.340 -0.056 0.000 0.286 200 R C -0.488 175.878 176.300 0.109 0.000 0.999 200 R CA -1.074 55.074 56.100 0.079 0.000 0.993 200 R CB 0.567 30.915 30.300 0.079 0.000 1.084 200 R HN 0.238 nan 8.270 nan 0.000 0.487 201 L N 3.107 124.372 121.223 0.069 0.000 2.283 201 L HA 0.260 4.566 4.340 -0.056 0.000 0.281 201 L C -0.742 176.154 176.870 0.042 0.000 1.033 201 L CA -0.523 54.368 54.840 0.085 0.000 0.848 201 L CB 1.349 43.437 42.059 0.049 0.000 1.226 201 L HN 0.260 nan 8.230 nan 0.000 0.429 202 V N 6.610 126.544 119.914 0.033 0.000 2.450 202 V HA 0.037 4.123 4.120 -0.056 0.000 0.281 202 V C 0.552 176.676 176.094 0.049 0.000 1.019 202 V CA 0.102 62.350 62.300 -0.085 0.000 1.062 202 V CB 0.875 32.455 31.823 -0.406 0.000 0.979 202 V HN 0.583 nan 8.190 nan 0.000 0.477 203 L N 6.324 127.572 121.223 0.041 0.000 2.417 203 L HA 0.599 4.905 4.340 -0.056 0.000 0.258 203 L C 0.506 177.456 176.870 0.134 0.000 1.088 203 L CA -0.343 54.555 54.840 0.096 0.000 0.975 203 L CB 0.479 42.543 42.059 0.008 0.000 1.341 203 L HN 0.729 nan 8.230 nan 0.000 0.431 204 A N 3.134 126.072 122.820 0.197 0.000 2.274 204 A HA 0.836 5.123 4.320 -0.056 0.000 0.309 204 A C 0.259 177.952 177.584 0.183 0.000 1.226 204 A CA 0.308 52.429 52.037 0.141 0.000 0.853 204 A CB 0.967 20.026 19.000 0.099 0.000 1.146 204 A HN 0.828 nan 8.150 nan 0.000 0.518 205 G N 2.006 110.866 108.800 0.100 0.000 2.345 205 G HA2 0.371 4.297 3.960 -0.056 0.000 0.310 205 G HA3 0.371 4.297 3.960 -0.056 0.000 0.310 205 G C -3.607 171.239 174.900 -0.090 0.000 1.476 205 G CA -0.927 44.200 45.100 0.045 0.000 0.978 205 G HN 0.502 nan 8.290 nan 0.000 0.656 206 P HA 0.414 nan 4.420 nan 0.000 0.263 206 P C -0.004 177.098 177.300 -0.330 0.000 1.195 206 P CA 0.462 63.255 63.100 -0.511 0.000 0.762 206 P CB 1.064 32.133 31.700 -1.051 0.000 0.799 207 A N 3.911 126.597 122.820 -0.223 0.000 2.880 207 A HA 0.216 4.503 4.320 -0.056 0.000 0.328 207 A C 0.252 177.885 177.584 0.081 0.000 1.440 207 A CA -0.521 51.439 52.037 -0.128 0.000 1.068 207 A CB -0.561 18.152 19.000 -0.480 0.000 1.163 207 A HN 0.521 nan 8.150 nan 0.000 0.510 208 W N 0.660 121.910 121.300 -0.084 0.000 2.905 208 W HA 0.115 4.742 4.660 -0.055 0.000 0.251 208 W C 0.130 176.636 176.519 -0.022 0.000 1.305 208 W CA 0.055 57.362 57.345 -0.063 0.000 1.465 208 W CB 0.198 29.628 29.460 -0.050 0.000 1.122 208 W HN 0.602 nan 8.180 nan 0.000 0.659 209 E N 0.489 120.828 120.200 0.231 0.000 2.101 209 E HA 0.123 4.440 4.350 -0.056 0.000 0.260 209 E C -1.807 174.921 176.600 0.213 0.000 0.897 209 E CA -1.718 54.803 56.400 0.202 0.000 0.744 209 E CB 1.719 31.558 29.700 0.233 0.000 1.140 209 E HN -0.181 nan 8.360 nan 0.000 0.419 210 P HA -0.171 nan 4.420 nan 0.000 0.215 210 P C 0.731 178.161 177.300 0.217 0.000 1.157 210 P CA 1.184 64.373 63.100 0.148 0.000 0.863 210 P CB 0.393 32.140 31.700 0.078 0.000 0.787 211 E N -1.655 118.649 120.200 0.174 0.000 2.107 211 E HA -0.183 4.133 4.350 -0.056 0.000 0.191 211 E C 2.016 178.729 176.600 0.188 0.000 0.982 211 E CA 0.831 57.320 56.400 0.149 0.000 0.809 211 E CB -1.092 28.674 29.700 0.110 0.000 0.756 211 E HN 0.298 nan 8.360 nan 0.000 0.459 212 Y N 0.220 120.577 120.300 0.095 0.000 2.163 212 Y HA -0.172 4.345 4.550 -0.056 0.000 0.288 212 Y C 1.934 177.887 175.900 0.089 0.000 1.136 212 Y CA 1.225 59.372 58.100 0.078 0.000 1.147 212 Y CB -0.516 37.991 38.460 0.079 0.000 0.987 212 Y HN 0.112 nan 8.280 nan 0.000 0.509 213 F N 1.296 121.175 119.950 -0.118 0.000 2.075 213 F HA -0.194 4.299 4.527 -0.057 0.000 0.297 213 F C 1.901 177.609 175.800 -0.154 0.000 1.113 213 F CA 2.306 60.178 58.000 -0.214 0.000 1.218 213 F CB -0.575 38.383 39.000 -0.071 0.000 0.984 213 F HN 0.028 nan 8.300 nan 0.000 0.472 214 D N 0.324 120.768 120.400 0.074 0.000 2.228 214 D HA -0.215 4.391 4.640 -0.056 0.000 0.203 214 D C 2.119 178.333 176.300 -0.144 0.000 0.988 214 D CA 1.451 55.422 54.000 -0.047 0.000 0.864 214 D CB -0.411 40.425 40.800 0.061 0.000 0.928 214 D HN 0.560 nan 8.370 nan 0.000 0.469 215 E N 0.001 120.125 120.200 -0.125 0.000 2.028 215 E HA -0.133 4.183 4.350 -0.056 0.000 0.191 215 E C 2.174 178.642 176.600 -0.220 0.000 0.988 215 E CA 0.469 56.792 56.400 -0.127 0.000 0.799 215 E CB -0.045 29.641 29.700 -0.023 0.000 0.755 215 E HN 0.221 nan 8.360 nan 0.000 0.447 216 I N 1.209 121.582 120.570 -0.330 0.000 2.068 216 I HA -0.379 3.757 4.170 -0.056 0.000 0.238 216 I C 2.843 178.790 176.117 -0.284 0.000 1.046 216 I CA 2.169 63.285 61.300 -0.306 0.000 1.306 216 I CB -0.737 36.978 38.000 -0.475 0.000 1.023 216 I HN 0.318 nan 8.210 nan 0.000 0.399 217 T N -0.966 113.337 114.554 -0.418 0.000 2.803 217 T HA -0.271 4.045 4.350 -0.056 0.000 0.269 217 T C 1.971 176.538 174.700 -0.222 0.000 1.052 217 T CA 1.432 63.332 62.100 -0.332 0.000 1.136 217 T CB -0.482 68.143 68.868 -0.405 0.000 0.864 217 T HN 0.347 nan 8.240 nan 0.000 0.467 218 R N 0.875 121.243 120.500 -0.220 0.000 2.073 218 R HA 0.070 4.376 4.340 -0.056 0.000 0.229 218 R C 2.747 178.897 176.300 -0.250 0.000 1.120 218 R CA 0.943 56.931 56.100 -0.187 0.000 0.967 218 R CB -0.048 30.161 30.300 -0.152 0.000 0.862 218 R HN 0.398 nan 8.270 nan 0.000 0.436 219 R N -1.441 118.838 120.500 -0.369 0.000 2.161 219 R HA -0.028 4.279 4.340 -0.056 0.000 0.213 219 R C 0.219 176.030 176.300 -0.815 0.000 1.055 219 R CA 0.812 56.515 56.100 -0.662 0.000 0.996 219 R CB 0.383 30.113 30.300 -0.951 0.000 0.901 219 R HN 0.220 nan 8.270 nan 0.000 0.456 220 Y N -1.151 119.039 120.300 -0.185 0.000 2.614 220 Y HA 0.313 4.829 4.550 -0.055 0.000 0.296 220 Y C 1.201 177.014 175.900 -0.145 0.000 0.942 220 Y CA -0.863 57.127 58.100 -0.184 0.000 1.111 220 Y CB 0.663 39.027 38.460 -0.160 0.000 1.182 220 Y HN 0.005 nan 8.280 nan 0.000 0.624 221 G N 0.160 108.934 108.800 -0.045 0.000 2.403 221 G HA2 -0.209 3.717 3.960 -0.056 0.000 0.216 221 G HA3 -0.209 3.717 3.960 -0.056 0.000 0.216 221 G C 1.609 176.498 174.900 -0.018 0.000 1.154 221 G CA 1.150 46.216 45.100 -0.057 0.000 0.784 221 G HN 0.431 nan 8.290 nan 0.000 0.538 222 S N -0.559 115.147 115.700 0.011 0.000 2.603 222 S HA 0.087 4.523 4.470 -0.056 0.000 0.220 222 S C 1.819 176.451 174.600 0.054 0.000 0.967 222 S CA 1.210 59.428 58.200 0.029 0.000 0.920 222 S CB 0.175 63.398 63.200 0.037 0.000 0.773 222 S HN 0.176 nan 8.310 nan 0.000 0.529 223 T N 1.785 116.383 114.554 0.072 0.000 3.033 223 T HA 0.229 4.545 4.350 -0.056 0.000 0.248 223 T C 0.710 175.428 174.700 0.029 0.000 1.040 223 T CA 0.678 62.823 62.100 0.075 0.000 1.133 223 T CB 0.175 69.112 68.868 0.115 0.000 0.895 223 T HN 0.516 nan 8.240 nan 0.000 0.465 224 V N 1.083 120.998 119.914 0.002 0.000 2.532 224 V HA 0.607 4.693 4.120 -0.056 0.000 0.295 224 V C -1.111 174.962 176.094 -0.035 0.000 1.041 224 V CA -0.883 61.399 62.300 -0.030 0.000 0.926 224 V CB 1.612 33.388 31.823 -0.078 0.000 0.992 224 V HN 0.218 nan 8.190 nan 0.000 0.457 225 E N 6.395 126.575 120.200 -0.034 0.000 2.149 225 E HA 0.440 4.756 4.350 -0.056 0.000 0.255 225 E C -2.753 173.837 176.600 -0.018 0.000 0.888 225 E CA -1.949 54.430 56.400 -0.034 0.000 0.742 225 E CB 1.825 31.489 29.700 -0.060 0.000 1.164 225 E HN 0.690 nan 8.360 nan 0.000 0.422 226 P HA 0.115 nan 4.420 nan 0.000 0.287 226 P C 0.228 177.567 177.300 0.065 0.000 1.281 226 P CA -0.132 63.022 63.100 0.089 0.000 0.781 226 P CB 0.588 32.428 31.700 0.235 0.000 0.903 227 I N -0.448 120.150 120.570 0.047 0.000 4.181 227 I HA 0.440 4.576 4.170 -0.056 0.000 0.331 227 I C 0.768 176.900 176.117 0.024 0.000 1.312 227 I CA -0.096 61.217 61.300 0.021 0.000 1.146 227 I CB -0.092 37.901 38.000 -0.011 0.000 1.074 227 I HN 0.495 nan 8.210 nan 0.000 0.402 228 G N 2.207 111.025 108.800 0.031 0.000 2.725 228 G HA2 -0.267 3.660 3.960 -0.056 0.000 0.220 228 G HA3 -0.267 3.660 3.960 -0.056 0.000 0.220 228 G C -0.482 174.418 174.900 0.001 0.000 1.357 228 G CA -0.007 45.091 45.100 -0.002 0.000 0.866 228 G HN 0.617 nan 8.290 nan 0.000 0.548 229 E N -0.854 119.330 120.200 -0.026 0.000 2.442 229 E HA 0.391 4.707 4.350 -0.056 0.000 0.262 229 E C 0.766 177.383 176.600 0.028 0.000 1.004 229 E CA 0.333 56.727 56.400 -0.010 0.000 0.928 229 E CB 0.621 30.298 29.700 -0.039 0.000 0.937 229 E HN 1.435 nan 8.360 nan 0.000 0.446 230 V N 0.506 120.454 119.914 0.056 0.000 3.078 230 V HA 0.979 5.066 4.120 -0.056 0.000 0.311 230 V C 0.022 176.168 176.094 0.087 0.000 1.138 230 V CA -0.136 62.201 62.300 0.062 0.000 1.007 230 V CB 1.764 33.620 31.823 0.056 0.000 1.045 230 V HN 0.755 nan 8.190 nan 0.000 0.432 231 G N -0.707 108.141 108.800 0.080 0.000 2.782 231 G HA2 0.799 4.725 3.960 -0.056 0.000 0.304 231 G HA3 0.799 4.725 3.960 -0.056 0.000 0.304 231 G C 0.287 175.236 174.900 0.082 0.000 1.315 231 G CA -0.006 45.154 45.100 0.101 0.000 0.791 231 G HN 2.199 nan 8.290 nan 0.000 0.519 232 G N -0.314 108.540 108.800 0.089 0.000 2.602 232 G HA2 -0.292 3.635 3.960 -0.056 0.000 0.306 232 G HA3 -0.292 3.635 3.960 -0.056 0.000 0.306 232 G C 1.049 175.976 174.900 0.044 0.000 1.301 232 G CA 1.000 46.135 45.100 0.059 0.000 0.974 232 G HN 0.760 nan 8.290 nan 0.000 0.547 233 E N 0.064 120.282 120.200 0.030 0.000 2.072 233 E HA -0.140 4.177 4.350 -0.056 0.000 0.191 233 E C 2.540 179.160 176.600 0.035 0.000 0.985 233 E CA 1.220 57.634 56.400 0.024 0.000 0.801 233 E CB -0.179 29.532 29.700 0.018 0.000 0.750 233 E HN 0.522 nan 8.360 nan 0.000 0.452 234 R N 1.412 121.935 120.500 0.039 0.000 2.112 234 R HA -0.208 4.098 4.340 -0.056 0.000 0.242 234 R C 2.516 178.850 176.300 0.057 0.000 1.137 234 R CA 2.009 58.137 56.100 0.046 0.000 0.944 234 R CB -0.205 30.118 30.300 0.038 0.000 0.857 234 R HN 0.012 nan 8.270 nan 0.000 0.435 235 R N 0.354 120.890 120.500 0.059 0.000 2.115 235 R HA -0.195 4.111 4.340 -0.056 0.000 0.239 235 R C 2.346 178.684 176.300 0.063 0.000 1.133 235 R CA 2.237 58.377 56.100 0.066 0.000 0.935 235 R CB -0.522 29.826 30.300 0.079 0.000 0.853 235 R HN 0.335 nan 8.270 nan 0.000 0.433 236 L N 0.499 121.747 121.223 0.042 0.000 2.042 236 L HA -0.236 4.071 4.340 -0.056 0.000 0.210 236 L C 2.095 179.004 176.870 0.066 0.000 1.076 236 L CA 1.518 56.383 54.840 0.041 0.000 0.749 236 L CB -0.555 41.494 42.059 -0.018 0.000 0.893 236 L HN 0.274 nan 8.230 nan 0.000 0.432 237 D N -0.171 120.267 120.400 0.064 0.000 2.144 237 D HA -0.119 4.487 4.640 -0.056 0.000 0.200 237 D C 2.392 178.762 176.300 0.117 0.000 0.978 237 D CA 0.970 55.016 54.000 0.077 0.000 0.833 237 D CB -0.056 40.790 40.800 0.077 0.000 0.961 237 D HN 0.231 nan 8.370 nan 0.000 0.470 238 L N -0.104 121.203 121.223 0.140 0.000 2.044 238 L HA -0.131 4.175 4.340 -0.056 0.000 0.205 238 L C 2.140 179.124 176.870 0.189 0.000 1.075 238 L CA 0.348 55.327 54.840 0.232 0.000 0.747 238 L CB -0.213 41.951 42.059 0.176 0.000 0.903 238 L HN 0.091 nan 8.230 nan 0.000 0.435 239 L N 0.013 121.298 121.223 0.104 0.000 2.079 239 L HA -0.199 4.107 4.340 -0.056 0.000 0.210 239 L C 2.603 179.480 176.870 0.012 0.000 1.081 239 L CA 2.146 57.012 54.840 0.043 0.000 0.752 239 L CB -1.305 40.773 42.059 0.031 0.000 0.896 239 L HN 0.205 nan 8.230 nan 0.000 0.433 240 A N -1.845 120.993 122.820 0.031 0.000 2.030 240 A HA -0.027 4.259 4.320 -0.056 0.000 0.215 240 A C 2.281 179.843 177.584 -0.036 0.000 1.164 240 A CA 1.078 53.114 52.037 -0.001 0.000 0.697 240 A CB -0.304 18.708 19.000 0.021 0.000 0.827 240 A HN 0.496 nan 8.150 nan 0.000 0.457 241 S N -0.547 115.136 115.700 -0.028 0.000 2.517 241 S HA 0.531 4.967 4.470 -0.056 0.000 0.214 241 S C 1.002 175.381 174.600 -0.369 0.000 0.991 241 S CA 0.384 58.523 58.200 -0.101 0.000 0.906 241 S CB -0.448 62.763 63.200 0.019 0.000 0.789 241 S HN 0.763 nan 8.310 nan 0.000 0.513 242 A N 1.531 124.102 122.820 -0.414 0.000 2.483 242 A HA 0.364 4.650 4.320 -0.056 0.000 0.238 242 A C 0.935 178.285 177.584 -0.391 0.000 1.070 242 A CA 0.174 51.778 52.037 -0.721 0.000 0.770 242 A CB -0.175 18.702 19.000 -0.205 0.000 1.008 242 A HN 0.565 nan 8.150 nan 0.000 0.497 243 H N 0.933 119.744 119.070 -0.431 0.000 2.333 243 H HA 0.334 4.857 4.556 -0.055 0.000 0.302 243 H C 0.713 175.968 175.328 -0.122 0.000 1.075 243 H CA 2.056 57.975 56.048 -0.215 0.000 1.348 243 H CB 0.115 29.786 29.762 -0.152 0.000 1.393 243 H HN 0.884 nan 8.280 nan 0.000 0.509 244 A N -0.414 122.372 122.820 -0.057 0.000 2.566 244 A HA 0.586 4.872 4.320 -0.056 0.000 0.292 244 A C -1.345 176.223 177.584 -0.026 0.000 1.112 244 A CA -0.621 51.367 52.037 -0.082 0.000 0.707 244 A CB 1.393 20.360 19.000 -0.054 0.000 1.302 244 A HN 0.078 nan 8.150 nan 0.000 0.409 245 V N 1.172 121.053 119.914 -0.055 0.000 2.472 245 V HA 0.408 4.495 4.120 -0.056 0.000 0.290 245 V C -0.414 175.638 176.094 -0.070 0.000 1.037 245 V CA -0.328 61.946 62.300 -0.045 0.000 0.908 245 V CB 1.354 33.128 31.823 -0.081 0.000 0.985 245 V HN 0.649 nan 8.190 nan 0.000 0.454 246 L N 4.519 125.719 121.223 -0.039 0.000 2.276 246 L HA 0.634 4.940 4.340 -0.056 0.000 0.286 246 L C 0.331 177.161 176.870 -0.066 0.000 1.024 246 L CA -0.401 54.412 54.840 -0.045 0.000 0.826 246 L CB 1.403 43.499 42.059 0.063 0.000 1.211 246 L HN 0.727 nan 8.230 nan 0.000 0.422 247 A N 5.823 128.590 122.820 -0.088 0.000 3.056 247 A HA 0.490 4.776 4.320 -0.056 0.000 0.328 247 A C 0.392 177.986 177.584 0.018 0.000 1.233 247 A CA -0.461 51.531 52.037 -0.075 0.000 0.965 247 A CB 0.084 19.025 19.000 -0.098 0.000 1.123 247 A HN 0.689 nan 8.150 nan 0.000 0.502 248 M N 1.683 121.353 119.600 0.117 0.000 3.346 248 M HA 0.171 4.617 4.480 -0.056 0.000 0.240 248 M C -0.014 176.442 176.300 0.260 0.000 1.190 248 M CA 0.053 55.462 55.300 0.183 0.000 1.192 248 M CB -0.812 31.918 32.600 0.217 0.000 1.182 248 M HN 0.422 nan 8.290 nan 0.000 0.570 249 S N 2.170 118.024 115.700 0.256 0.000 2.560 249 S HA 0.172 4.609 4.470 -0.056 0.000 0.284 249 S C 0.515 175.373 174.600 0.429 0.000 1.327 249 S CA -0.126 58.273 58.200 0.331 0.000 1.055 249 S CB 0.687 64.152 63.200 0.441 0.000 0.868 249 S HN 0.416 nan 8.310 nan 0.000 0.506 250 Q N 0.927 120.941 119.800 0.358 0.000 2.309 250 Q HA 0.482 4.788 4.340 -0.056 0.000 0.264 250 Q C -0.608 175.479 176.000 0.145 0.000 1.008 250 Q CA -0.766 55.170 55.803 0.221 0.000 0.853 250 Q CB 1.862 30.681 28.738 0.136 0.000 1.314 250 Q HN 0.742 nan 8.270 nan 0.000 0.448 251 A N 2.248 124.902 122.820 -0.277 0.000 2.981 251 A HA 0.380 4.666 4.320 -0.056 0.000 0.280 251 A C 0.353 177.922 177.584 -0.024 0.000 1.743 251 A CA -0.328 51.630 52.037 -0.132 0.000 1.430 251 A CB -0.970 17.829 19.000 -0.334 0.000 1.085 251 A HN 0.435 nan 8.150 nan 0.000 0.597 252 V N -0.629 119.389 119.914 0.174 0.000 2.919 252 V HA 0.799 4.885 4.120 -0.056 0.000 0.316 252 V C 0.304 176.592 176.094 0.323 0.000 1.077 252 V CA -0.441 61.970 62.300 0.185 0.000 0.977 252 V CB 1.309 33.230 31.823 0.163 0.000 1.039 252 V HN 0.516 nan 8.190 nan 0.000 0.441 253 T N 1.335 116.010 114.554 0.202 0.000 2.913 253 T HA 0.678 4.994 4.350 -0.056 0.000 0.297 253 T C 0.166 174.884 174.700 0.031 0.000 1.029 253 T CA 0.609 62.801 62.100 0.153 0.000 1.104 253 T CB 0.321 69.207 68.868 0.030 0.000 0.964 253 T HN 1.679 nan 8.240 nan 0.000 0.532 254 G N 3.599 112.170 108.800 -0.381 0.000 2.694 254 G HA2 0.559 4.485 3.960 -0.056 0.000 0.290 254 G HA3 0.559 4.485 3.960 -0.056 0.000 0.290 254 G C -2.270 171.691 174.900 -1.565 0.000 1.386 254 G CA -1.298 42.847 45.100 -1.592 0.000 0.872 254 G HN 0.430 nan 8.290 nan 0.000 0.475 255 P HA -0.148 nan 4.420 nan 0.000 0.218 255 P C 1.406 178.467 177.300 -0.399 0.000 1.152 255 P CA 1.977 64.730 63.100 -0.578 0.000 0.857 255 P CB -0.023 31.512 31.700 -0.275 0.000 0.787 256 W N -0.784 120.572 121.300 0.093 0.000 2.421 256 W HA 0.237 4.865 4.660 -0.053 0.000 0.270 256 W C 0.698 177.283 176.519 0.110 0.000 1.233 256 W CA 0.467 57.889 57.345 0.128 0.000 1.226 256 W CB -1.405 28.181 29.460 0.210 0.000 1.121 256 W HN 0.068 nan 8.180 nan 0.000 0.579 257 G N 0.972 109.556 108.800 -0.360 0.000 3.295 257 G HA2 0.415 4.341 3.960 -0.056 0.000 0.686 257 G HA3 0.415 4.341 3.960 -0.056 0.000 0.686 257 G C 0.135 175.127 174.900 0.153 0.000 0.958 257 G CA -0.421 44.618 45.100 -0.101 0.000 0.787 257 G HN 1.715 nan 8.290 nan 0.000 0.523 258 G N 1.152 110.022 108.800 0.116 0.000 2.549 258 G HA2 0.307 4.233 3.960 -0.056 0.000 0.404 258 G HA3 0.307 4.233 3.960 -0.056 0.000 0.404 258 G C -0.217 174.915 174.900 0.386 0.000 1.292 258 G CA -0.388 44.864 45.100 0.253 0.000 0.935 258 G HN 1.615 nan 8.290 nan 0.000 0.512 259 I N 0.592 121.393 120.570 0.385 0.000 2.472 259 I HA 0.262 4.398 4.170 -0.056 0.000 0.290 259 I C 0.989 177.377 176.117 0.451 0.000 1.016 259 I CA -0.570 60.962 61.300 0.387 0.000 1.348 259 I CB 1.270 39.406 38.000 0.226 0.000 1.417 259 I HN 0.674 nan 8.210 nan 0.000 0.521 260 W N 6.591 128.055 121.300 0.273 0.000 2.190 260 W HA 0.229 4.856 4.660 -0.055 0.000 0.330 260 W C -1.060 175.400 176.519 -0.099 0.000 1.299 260 W CA -0.182 57.159 57.345 -0.007 0.000 1.215 260 W CB 1.394 30.828 29.460 -0.042 0.000 1.147 260 W HN 0.466 nan 8.180 nan 0.000 0.563 261 C N 6.839 125.423 119.300 -1.193 0.000 2.679 261 C HA 0.136 4.562 4.460 -0.056 0.000 0.354 261 C C -0.332 173.990 174.990 -1.112 0.000 1.067 261 C CA -0.643 57.819 59.018 -0.927 0.000 1.317 261 C CB 0.290 27.416 27.740 -1.024 0.000 1.843 261 C HN 0.685 nan 8.230 nan 0.000 0.459 262 E N 6.664 126.433 120.200 -0.717 0.000 2.328 262 E HA 0.216 4.532 4.350 -0.056 0.000 0.265 262 E C -1.596 174.816 176.600 -0.313 0.000 1.057 262 E CA -1.335 54.818 56.400 -0.413 0.000 0.916 262 E CB 1.062 30.781 29.700 0.032 0.000 0.993 262 E HN 0.508 nan 8.360 nan 0.000 0.446 263 P HA 0.092 nan 4.420 nan 0.000 0.219 263 P C 0.569 177.813 177.300 -0.094 0.000 1.154 263 P CA 1.222 64.217 63.100 -0.176 0.000 0.826 263 P CB 0.550 32.145 31.700 -0.175 0.000 0.795 264 G N -2.269 106.477 108.800 -0.090 0.000 2.529 264 G HA2 0.355 4.281 3.960 -0.056 0.000 0.174 264 G HA3 0.355 4.281 3.960 -0.056 0.000 0.174 264 G C 0.127 174.943 174.900 -0.140 0.000 1.373 264 G CA 0.544 45.588 45.100 -0.094 0.000 0.820 264 G HN 0.281 nan 8.290 nan 0.000 0.962 265 A N 0.543 123.302 122.820 -0.100 0.000 2.303 265 A HA -0.145 4.141 4.320 -0.056 0.000 0.286 265 A C 1.534 179.003 177.584 -0.192 0.000 1.429 265 A CA 1.855 53.822 52.037 -0.116 0.000 0.738 265 A CB -2.381 16.548 19.000 -0.119 0.000 1.149 265 A HN 1.252 nan 8.150 nan 0.000 0.364 266 T N -0.533 113.921 114.554 -0.167 0.000 2.803 266 T HA -0.128 4.188 4.350 -0.056 0.000 0.269 266 T C 1.799 176.351 174.700 -0.248 0.000 1.052 266 T CA 2.446 64.425 62.100 -0.201 0.000 1.136 266 T CB -0.262 68.520 68.868 -0.143 0.000 0.864 266 T HN 1.566 nan 8.240 nan 0.000 0.467 267 V N 0.943 120.722 119.914 -0.224 0.000 2.720 267 V HA -0.064 4.022 4.120 -0.056 0.000 0.256 267 V C 2.431 178.374 176.094 -0.251 0.000 1.082 267 V CA 1.669 63.825 62.300 -0.239 0.000 1.101 267 V CB -0.459 31.231 31.823 -0.221 0.000 0.693 267 V HN 0.486 nan 8.190 nan 0.000 0.479 268 V N 1.143 120.899 119.914 -0.263 0.000 2.261 268 V HA -0.226 3.861 4.120 -0.056 0.000 0.246 268 V C 2.792 178.739 176.094 -0.245 0.000 1.047 268 V CA 2.466 64.616 62.300 -0.249 0.000 1.015 268 V CB -0.974 30.672 31.823 -0.295 0.000 0.642 268 V HN 0.820 nan 8.190 nan 0.000 0.446 269 S N -0.027 115.439 115.700 -0.389 0.000 2.382 269 S HA -0.257 4.180 4.470 -0.056 0.000 0.228 269 S C 1.768 176.211 174.600 -0.261 0.000 1.027 269 S CA 1.708 59.763 58.200 -0.241 0.000 0.991 269 S CB -0.512 62.494 63.200 -0.325 0.000 0.823 269 S HN 0.726 nan 8.310 nan 0.000 0.469 270 E N 2.104 122.050 120.200 -0.424 0.000 2.031 270 E HA -0.037 4.279 4.350 -0.056 0.000 0.193 270 E C 2.562 178.870 176.600 -0.487 0.000 0.994 270 E CA 1.001 56.982 56.400 -0.699 0.000 0.800 270 E CB -0.565 28.770 29.700 -0.609 0.000 0.752 270 E HN 0.631 nan 8.360 nan 0.000 0.447 271 A N 1.811 124.461 122.820 -0.284 0.000 1.869 271 A HA -0.284 4.002 4.320 -0.056 0.000 0.218 271 A C 2.463 179.962 177.584 -0.141 0.000 1.203 271 A CA 2.433 54.364 52.037 -0.177 0.000 0.638 271 A CB -1.145 17.774 19.000 -0.134 0.000 0.831 271 A HN 0.327 nan 8.150 nan 0.000 0.450 272 A N -1.234 121.536 122.820 -0.085 0.000 1.883 272 A HA -0.065 4.221 4.320 -0.056 0.000 0.217 272 A C 2.288 179.835 177.584 -0.061 0.000 1.186 272 A CA 1.922 53.947 52.037 -0.021 0.000 0.624 272 A CB -1.139 17.947 19.000 0.144 0.000 0.822 272 A HN 0.838 nan 8.150 nan 0.000 0.444 273 V N 0.224 120.078 119.914 -0.100 0.000 3.141 273 V HA -0.081 4.005 4.120 -0.056 0.000 0.265 273 V C 1.742 177.770 176.094 -0.110 0.000 1.126 273 V CA 2.000 64.233 62.300 -0.112 0.000 1.141 273 V CB -0.301 31.430 31.823 -0.153 0.000 0.743 273 V HN 0.521 nan 8.190 nan 0.000 0.492 274 S N 0.085 115.704 115.700 -0.136 0.000 2.577 274 S HA 0.321 4.758 4.470 -0.056 0.000 0.219 274 S C 1.431 175.997 174.600 -0.056 0.000 0.962 274 S CA 0.539 58.698 58.200 -0.069 0.000 0.921 274 S CB 0.509 63.666 63.200 -0.071 0.000 0.789 274 S HN 0.961 nan 8.310 nan 0.000 0.497 275 G N 1.790 110.550 108.800 -0.067 0.000 2.153 275 G HA2 -0.246 3.680 3.960 -0.056 0.000 0.252 275 G HA3 -0.246 3.680 3.960 -0.056 0.000 0.252 275 G C 0.058 174.904 174.900 -0.090 0.000 0.994 275 G CA 0.410 45.469 45.100 -0.069 0.000 0.698 275 G HN 0.474 nan 8.290 nan 0.000 0.521 276 T N 3.034 117.530 114.554 -0.097 0.000 2.779 276 T HA 0.595 4.912 4.350 -0.056 0.000 0.280 276 T C -2.194 172.441 174.700 -0.108 0.000 0.987 276 T CA -0.958 61.072 62.100 -0.117 0.000 0.966 276 T CB 2.913 71.714 68.868 -0.112 0.000 0.933 276 T HN 0.162 nan 8.240 nan 0.000 0.442 277 P HA 0.348 nan 4.420 nan 0.000 0.274 277 P C -0.987 176.252 177.300 -0.102 0.000 1.237 277 P CA -0.440 62.595 63.100 -0.107 0.000 0.793 277 P CB 0.831 32.450 31.700 -0.134 0.000 0.977 278 V N 2.421 122.285 119.914 -0.083 0.000 2.448 278 V HA 0.218 4.304 4.120 -0.056 0.000 0.295 278 V C 0.273 176.295 176.094 -0.120 0.000 1.025 278 V CA -0.819 61.424 62.300 -0.096 0.000 0.859 278 V CB 2.032 33.808 31.823 -0.078 0.000 0.988 278 V HN 0.240 nan 8.190 nan 0.000 0.431 279 V N 4.489 124.298 119.914 -0.176 0.000 2.364 279 V HA 0.793 4.880 4.120 -0.056 0.000 0.272 279 V C 0.759 176.694 176.094 -0.265 0.000 1.036 279 V CA 0.249 62.379 62.300 -0.283 0.000 0.880 279 V CB 0.970 32.464 31.823 -0.548 0.000 0.991 279 V HN 1.025 nan 8.190 nan 0.000 0.460 280 G N 3.209 111.894 108.800 -0.193 0.000 2.818 280 G HA2 0.739 4.666 3.960 -0.056 0.000 0.286 280 G HA3 0.739 4.666 3.960 -0.056 0.000 0.286 280 G C -0.197 174.647 174.900 -0.093 0.000 1.364 280 G CA -0.040 44.988 45.100 -0.120 0.000 0.938 280 G HN 0.678 nan 8.290 nan 0.000 0.490 281 T N -3.147 111.384 114.554 -0.039 0.000 2.867 281 T HA 0.531 4.847 4.350 -0.056 0.000 0.286 281 T C 1.244 175.873 174.700 -0.118 0.000 1.022 281 T CA 0.279 62.326 62.100 -0.089 0.000 0.933 281 T CB 1.425 70.280 68.868 -0.022 0.000 1.280 281 T HN 1.026 nan 8.240 nan 0.000 0.566 282 G N -0.112 108.548 108.800 -0.233 0.000 3.434 282 G HA2 0.112 4.038 3.960 -0.056 0.000 0.258 282 G HA3 0.112 4.038 3.960 -0.056 0.000 0.258 282 G C 0.407 175.283 174.900 -0.040 0.000 1.128 282 G CA -0.540 44.477 45.100 -0.138 0.000 0.792 282 G HN 0.791 nan 8.290 nan 0.000 0.539 283 N N 1.406 120.137 118.700 0.053 0.000 2.427 283 N HA 0.236 4.942 4.740 -0.056 0.000 0.269 283 N C 1.509 177.040 175.510 0.036 0.000 1.235 283 N CA 1.023 54.185 53.050 0.188 0.000 0.934 283 N CB 0.573 39.274 38.487 0.356 0.000 1.121 283 N HN 0.263 nan 8.380 nan 0.000 0.480 284 G N 3.560 112.343 108.800 -0.028 0.000 2.665 284 G HA2 -0.476 3.450 3.960 -0.056 0.000 0.326 284 G HA3 -0.476 3.450 3.960 -0.056 0.000 0.326 284 G C 1.477 176.331 174.900 -0.077 0.000 1.231 284 G CA 1.009 46.038 45.100 -0.118 0.000 0.992 284 G HN 0.880 nan 8.290 nan 0.000 0.549 285 C N 1.208 120.454 119.300 -0.090 0.000 2.432 285 C HA 0.340 4.766 4.460 -0.056 0.000 0.280 285 C C 2.940 177.899 174.990 -0.050 0.000 1.353 285 C CA 1.458 60.435 59.018 -0.069 0.000 1.766 285 C CB -1.737 25.950 27.740 -0.088 0.000 1.924 285 C HN 0.591 nan 8.230 nan 0.000 0.509 286 L N 1.935 123.134 121.223 -0.041 0.000 2.013 286 L HA -0.185 4.121 4.340 -0.056 0.000 0.212 286 L C 3.273 180.128 176.870 -0.025 0.000 1.073 286 L CA 1.957 56.777 54.840 -0.034 0.000 0.753 286 L CB -1.104 40.946 42.059 -0.015 0.000 0.890 286 L HN 0.440 nan 8.230 nan 0.000 0.432 287 A N -0.142 122.663 122.820 -0.025 0.000 2.042 287 A HA -0.246 4.041 4.320 -0.056 0.000 0.222 287 A C 2.052 179.634 177.584 -0.002 0.000 1.167 287 A CA 2.066 54.091 52.037 -0.021 0.000 0.649 287 A CB -0.435 18.552 19.000 -0.022 0.000 0.809 287 A HN 0.615 nan 8.150 nan 0.000 0.457 288 E N -1.334 118.869 120.200 0.005 0.000 2.415 288 E HA 0.141 4.458 4.350 -0.056 0.000 0.197 288 E C 1.598 178.249 176.600 0.086 0.000 1.007 288 E CA 0.915 57.333 56.400 0.031 0.000 0.890 288 E CB 0.064 29.776 29.700 0.021 0.000 0.891 288 E HN 0.936 nan 8.360 nan 0.000 0.496 289 I N -4.116 116.505 120.570 0.086 0.000 4.398 289 I HA 0.093 4.230 4.170 -0.056 0.000 0.310 289 I C 1.931 178.177 176.117 0.215 0.000 1.232 289 I CA -0.129 61.301 61.300 0.218 0.000 1.312 289 I CB 0.081 38.109 38.000 0.047 0.000 1.347 289 I HN -0.237 nan 8.210 nan 0.000 0.454 290 V N 2.694 122.654 119.914 0.076 0.000 2.392 290 V HA -0.087 3.999 4.120 -0.056 0.000 0.249 290 V C -0.383 175.732 176.094 0.035 0.000 1.059 290 V CA 2.481 64.805 62.300 0.039 0.000 1.051 290 V CB -1.781 30.030 31.823 -0.019 0.000 0.658 290 V HN 0.358 nan 8.190 nan 0.000 0.455 291 P HA 0.007 nan 4.420 nan 0.000 0.229 291 P C 1.681 178.985 177.300 0.007 0.000 1.160 291 P CA 0.901 64.006 63.100 0.008 0.000 0.777 291 P CB -0.018 31.683 31.700 0.002 0.000 0.814 292 S N -0.549 115.171 115.700 0.034 0.000 2.423 292 S HA -0.043 4.393 4.470 -0.056 0.000 0.231 292 S C 1.447 176.027 174.600 -0.033 0.000 1.014 292 S CA 1.455 59.644 58.200 -0.018 0.000 0.965 292 S CB -0.567 62.611 63.200 -0.036 0.000 0.785 292 S HN 0.184 nan 8.310 nan 0.000 0.495 293 V N -3.015 116.914 119.914 0.026 0.000 3.261 293 V HA 0.784 4.870 4.120 -0.056 0.000 0.330 293 V C 0.344 176.430 176.094 -0.013 0.000 1.461 293 V CA 0.066 62.373 62.300 0.012 0.000 1.127 293 V CB 0.015 31.895 31.823 0.095 0.000 1.044 293 V HN 0.380 nan 8.190 nan 0.000 0.499 294 G N 0.124 108.911 108.800 -0.022 0.000 2.455 294 G HA2 0.335 4.262 3.960 -0.056 0.000 0.223 294 G HA3 0.335 4.262 3.960 -0.056 0.000 0.223 294 G C -1.757 173.120 174.900 -0.038 0.000 1.226 294 G CA -0.198 44.877 45.100 -0.042 0.000 0.948 294 G HN 0.288 nan 8.290 nan 0.000 0.478 295 E N -0.675 119.491 120.200 -0.057 0.000 2.222 295 E HA 0.578 4.894 4.350 -0.056 0.000 0.267 295 E C -0.872 175.684 176.600 -0.074 0.000 0.884 295 E CA -0.643 55.727 56.400 -0.051 0.000 0.764 295 E CB 2.635 32.315 29.700 -0.034 0.000 1.169 295 E HN 0.313 nan 8.360 nan 0.000 0.413 296 V N 4.560 124.443 119.914 -0.053 0.000 2.498 296 V HA 0.255 4.341 4.120 -0.056 0.000 0.279 296 V C 0.254 176.321 176.094 -0.046 0.000 1.048 296 V CA -0.192 62.070 62.300 -0.062 0.000 0.967 296 V CB 1.035 32.824 31.823 -0.056 0.000 0.988 296 V HN 0.496 nan 8.190 nan 0.000 0.473 297 V N 2.690 122.574 119.914 -0.050 0.000 3.155 297 V HA 0.988 5.074 4.120 -0.056 0.000 0.313 297 V C 0.444 176.547 176.094 0.014 0.000 1.162 297 V CA -0.473 61.848 62.300 0.035 0.000 1.048 297 V CB 1.486 33.367 31.823 0.096 0.000 1.092 297 V HN 0.852 nan 8.190 nan 0.000 0.447 298 G N -0.890 107.973 108.800 0.105 0.000 2.572 298 G HA2 0.446 4.373 3.960 -0.056 0.000 0.261 298 G HA3 0.446 4.373 3.960 -0.056 0.000 0.261 298 G C -0.906 174.041 174.900 0.079 0.000 1.197 298 G CA -0.270 44.840 45.100 0.016 0.000 0.870 298 G HN 0.621 nan 8.290 nan 0.000 0.548 299 Y N 0.201 120.557 120.300 0.094 0.000 2.426 299 Y HA 0.430 4.946 4.550 -0.056 0.000 0.344 299 Y C 1.256 177.170 175.900 0.024 0.000 1.256 299 Y CA 0.732 58.888 58.100 0.093 0.000 1.451 299 Y CB 0.692 39.201 38.460 0.081 0.000 1.342 299 Y HN 1.210 nan 8.280 nan 0.000 0.600 300 G N 0.359 109.305 108.800 0.243 0.000 2.728 300 G HA2 -0.167 3.759 3.960 -0.056 0.000 0.294 300 G HA3 -0.167 3.759 3.960 -0.056 0.000 0.294 300 G C 0.393 175.269 174.900 -0.041 0.000 1.342 300 G CA -0.223 44.927 45.100 0.084 0.000 0.866 300 G HN 1.121 nan 8.290 nan 0.000 0.534 301 T N -2.858 111.657 114.554 -0.065 0.000 3.069 301 T HA 0.301 4.618 4.350 -0.056 0.000 0.252 301 T C 0.275 174.818 174.700 -0.261 0.000 1.053 301 T CA 0.929 63.011 62.100 -0.032 0.000 0.964 301 T CB 0.278 69.264 68.868 0.197 0.000 1.005 301 T HN 0.480 nan 8.240 nan 0.000 0.532 302 D N 2.235 122.385 120.400 -0.417 0.000 2.435 302 D HA 0.269 4.875 4.640 -0.056 0.000 0.230 302 D C -1.106 174.927 176.300 -0.445 0.000 1.215 302 D CA -0.032 53.799 54.000 -0.281 0.000 0.947 302 D CB 0.011 40.726 40.800 -0.142 0.000 1.048 302 D HN 0.354 nan 8.370 nan 0.000 0.512 303 F N 0.794 120.801 119.950 0.095 0.000 2.467 303 F HA 0.424 4.917 4.527 -0.056 0.000 0.336 303 F C 0.713 176.522 175.800 0.015 0.000 1.123 303 F CA -1.289 56.750 58.000 0.064 0.000 0.964 303 F CB 1.355 40.383 39.000 0.047 0.000 1.136 303 F HN 0.139 nan 8.300 nan 0.000 0.447 304 A N 5.476 128.398 122.820 0.169 0.000 2.451 304 A HA 0.399 4.685 4.320 -0.056 0.000 0.266 304 A C -1.733 175.874 177.584 0.039 0.000 1.119 304 A CA -1.184 50.903 52.037 0.084 0.000 0.786 304 A CB 0.109 19.147 19.000 0.063 0.000 1.061 304 A HN 0.578 nan 8.150 nan 0.000 0.503 305 P HA -0.279 nan 4.420 nan 0.000 0.214 305 P C 1.153 178.402 177.300 -0.085 0.000 1.164 305 P CA 1.946 64.994 63.100 -0.087 0.000 0.942 305 P CB 0.024 31.675 31.700 -0.081 0.000 0.791 306 D N -0.346 120.027 120.400 -0.046 0.000 2.221 306 D HA -0.224 4.382 4.640 -0.056 0.000 0.204 306 D C 1.775 178.066 176.300 -0.016 0.000 0.982 306 D CA 1.503 55.483 54.000 -0.033 0.000 0.857 306 D CB -0.919 39.871 40.800 -0.017 0.000 0.934 306 D HN 0.329 nan 8.370 nan 0.000 0.475 307 E N -0.281 119.922 120.200 0.006 0.000 2.230 307 E HA 0.092 4.408 4.350 -0.056 0.000 0.192 307 E C 1.995 178.629 176.600 0.056 0.000 0.987 307 E CA 0.661 57.087 56.400 0.042 0.000 0.841 307 E CB 0.043 29.788 29.700 0.075 0.000 0.783 307 E HN 0.370 nan 8.360 nan 0.000 0.481 308 A N 0.567 123.376 122.820 -0.018 0.000 1.975 308 A HA -0.014 4.272 4.320 -0.056 0.000 0.215 308 A C 2.037 179.555 177.584 -0.110 0.000 1.170 308 A CA 0.725 52.692 52.037 -0.117 0.000 0.656 308 A CB -0.188 18.406 19.000 -0.677 0.000 0.821 308 A HN 0.067 nan 8.150 nan 0.000 0.449 309 R N -0.506 119.920 120.500 -0.123 0.000 2.096 309 R HA -0.097 4.210 4.340 -0.056 0.000 0.235 309 R C 2.296 178.596 176.300 -0.000 0.000 1.127 309 R CA 1.230 57.286 56.100 -0.074 0.000 0.968 309 R CB -0.140 30.111 30.300 -0.082 0.000 0.861 309 R HN 0.282 nan 8.270 nan 0.000 0.440 310 R N -0.286 120.223 120.500 0.014 0.000 2.088 310 R HA -0.081 4.225 4.340 -0.056 0.000 0.232 310 R C 2.254 178.591 176.300 0.061 0.000 1.136 310 R CA 2.138 58.258 56.100 0.034 0.000 0.926 310 R CB -1.369 28.952 30.300 0.035 0.000 0.837 310 R HN 0.274 nan 8.270 nan 0.000 0.429 311 T N 2.346 116.957 114.554 0.095 0.000 2.649 311 T HA -0.203 4.113 4.350 -0.056 0.000 0.268 311 T C 1.904 176.684 174.700 0.133 0.000 1.036 311 T CA 1.673 63.850 62.100 0.128 0.000 1.157 311 T CB -0.369 68.629 68.868 0.217 0.000 0.861 311 T HN 0.030 nan 8.240 nan 0.000 0.445 312 L N 0.630 121.958 121.223 0.176 0.000 2.056 312 L HA 0.097 4.403 4.340 -0.056 0.000 0.207 312 L C 2.568 179.523 176.870 0.141 0.000 1.078 312 L CA 1.678 56.625 54.840 0.179 0.000 0.749 312 L CB -0.742 41.441 42.059 0.207 0.000 0.901 312 L HN 0.273 nan 8.230 nan 0.000 0.433 313 A N -1.457 121.423 122.820 0.099 0.000 2.123 313 A HA 0.148 4.434 4.320 -0.056 0.000 0.214 313 A C 2.106 179.718 177.584 0.047 0.000 1.152 313 A CA 0.865 52.952 52.037 0.083 0.000 0.728 313 A CB -0.852 18.180 19.000 0.052 0.000 0.814 313 A HN 0.431 nan 8.150 nan 0.000 0.464 314 G N -0.576 108.248 108.800 0.039 0.000 2.985 314 G HA2 0.325 4.251 3.960 -0.056 0.000 0.209 314 G HA3 0.325 4.251 3.960 -0.056 0.000 0.209 314 G C 0.537 175.438 174.900 0.001 0.000 1.165 314 G CA -0.288 44.823 45.100 0.018 0.000 0.776 314 G HN 0.393 nan 8.290 nan 0.000 0.541 315 L N 1.574 122.794 121.223 -0.005 0.000 2.467 315 L HA 0.252 4.558 4.340 -0.056 0.000 0.270 315 L C -1.360 175.477 176.870 -0.055 0.000 1.205 315 L CA -1.641 53.176 54.840 -0.039 0.000 0.828 315 L CB 0.441 42.460 42.059 -0.067 0.000 1.101 315 L HN 0.024 nan 8.230 nan 0.000 0.479 316 P HA 0.223 nan 4.420 nan 0.000 0.274 316 P C -0.948 176.303 177.300 -0.081 0.000 1.256 316 P CA -0.530 62.532 63.100 -0.063 0.000 0.795 316 P CB 0.808 32.472 31.700 -0.061 0.000 1.038 317 A N 0.821 123.598 122.820 -0.070 0.000 2.257 317 A HA 0.351 4.637 4.320 -0.056 0.000 0.289 317 A C 1.752 179.289 177.584 -0.078 0.000 1.095 317 A CA -0.121 51.871 52.037 -0.075 0.000 0.836 317 A CB -0.363 18.605 19.000 -0.055 0.000 1.111 317 A HN 0.505 nan 8.150 nan 0.000 0.497 318 S N 0.505 116.158 115.700 -0.078 0.000 2.377 318 S HA -0.216 4.221 4.470 -0.056 0.000 0.224 318 S C 1.452 176.014 174.600 -0.062 0.000 1.042 318 S CA 2.132 60.289 58.200 -0.073 0.000 1.086 318 S CB -0.588 62.574 63.200 -0.064 0.000 0.995 318 S HN 0.805 nan 8.310 nan 0.000 0.428 319 D N 0.893 121.261 120.400 -0.053 0.000 2.149 319 D HA -0.136 4.470 4.640 -0.056 0.000 0.194 319 D C 1.996 178.261 176.300 -0.059 0.000 1.001 319 D CA 1.176 55.147 54.000 -0.050 0.000 0.849 319 D CB -0.382 40.393 40.800 -0.042 0.000 0.939 319 D HN 0.541 nan 8.370 nan 0.000 0.449 320 E N -0.242 119.920 120.200 -0.063 0.000 2.051 320 E HA -0.134 4.183 4.350 -0.056 0.000 0.192 320 E C 2.332 178.880 176.600 -0.086 0.000 0.991 320 E CA 1.356 57.713 56.400 -0.071 0.000 0.799 320 E CB 0.120 29.780 29.700 -0.066 0.000 0.748 320 E HN 0.299 nan 8.360 nan 0.000 0.449 321 V N -0.598 119.267 119.914 -0.081 0.000 2.453 321 V HA -0.132 3.954 4.120 -0.056 0.000 0.247 321 V C 2.310 178.349 176.094 -0.092 0.000 1.048 321 V CA 1.727 63.976 62.300 -0.084 0.000 1.049 321 V CB -0.575 31.209 31.823 -0.066 0.000 0.672 321 V HN 0.061 nan 8.190 nan 0.000 0.457 322 R N 0.972 121.426 120.500 -0.077 0.000 2.081 322 R HA -0.151 4.155 4.340 -0.056 0.000 0.235 322 R C 2.672 178.922 176.300 -0.082 0.000 1.131 322 R CA 1.961 58.020 56.100 -0.069 0.000 0.960 322 R CB -0.489 29.780 30.300 -0.052 0.000 0.856 322 R HN 0.636 nan 8.270 nan 0.000 0.436 323 R N 0.101 120.549 120.500 -0.088 0.000 2.083 323 R HA -0.136 4.171 4.340 -0.056 0.000 0.237 323 R C 2.029 178.237 176.300 -0.154 0.000 1.137 323 R CA 1.738 57.779 56.100 -0.099 0.000 0.951 323 R CB -0.468 29.780 30.300 -0.086 0.000 0.851 323 R HN 0.299 nan 8.270 nan 0.000 0.434 324 A N 0.959 123.665 122.820 -0.190 0.000 1.883 324 A HA -0.118 4.169 4.320 -0.056 0.000 0.217 324 A C 2.435 179.716 177.584 -0.505 0.000 1.186 324 A CA 1.855 53.705 52.037 -0.312 0.000 0.624 324 A CB -0.910 17.921 19.000 -0.281 0.000 0.822 324 A HN 0.611 nan 8.150 nan 0.000 0.444 325 A N -0.530 122.069 122.820 -0.367 0.000 1.835 325 A HA 0.003 4.290 4.320 -0.056 0.000 0.215 325 A C 2.221 179.692 177.584 -0.188 0.000 1.199 325 A CA 1.872 53.741 52.037 -0.280 0.000 0.615 325 A CB -1.271 17.756 19.000 0.046 0.000 0.838 325 A HN 0.455 nan 8.150 nan 0.000 0.444 326 V N 0.287 120.147 119.914 -0.090 0.000 2.222 326 V HA -0.384 3.703 4.120 -0.056 0.000 0.252 326 V C 2.679 178.711 176.094 -0.103 0.000 1.060 326 V CA 2.591 64.868 62.300 -0.038 0.000 1.027 326 V CB -0.936 30.874 31.823 -0.021 0.000 0.644 326 V HN 0.544 nan 8.190 nan 0.000 0.448 327 R N -0.723 119.672 120.500 -0.175 0.000 2.112 327 R HA -0.204 4.102 4.340 -0.056 0.000 0.242 327 R C 2.190 178.345 176.300 -0.240 0.000 1.137 327 R CA 2.081 58.067 56.100 -0.190 0.000 0.944 327 R CB -0.443 29.731 30.300 -0.210 0.000 0.857 327 R HN 0.477 nan 8.270 nan 0.000 0.435 328 L N -1.974 118.970 121.223 -0.466 0.000 2.307 328 L HA -0.025 4.282 4.340 -0.056 0.000 0.211 328 L C 1.116 177.827 176.870 -0.266 0.000 1.099 328 L CA 0.357 54.858 54.840 -0.564 0.000 0.816 328 L CB 0.025 41.425 42.059 -1.098 0.000 0.952 328 L HN 0.334 nan 8.230 nan 0.000 0.455 329 W N -0.033 121.261 121.300 -0.010 0.000 2.036 329 W HA 0.387 5.004 4.660 -0.072 0.000 0.298 329 W C 0.771 177.316 176.519 0.044 0.000 0.885 329 W CA -1.030 56.319 57.345 0.006 0.000 1.488 329 W CB -0.925 28.526 29.460 -0.015 0.000 1.079 329 W HN -0.110 nan 8.180 nan 0.000 0.506 330 G N 2.724 111.631 108.800 0.180 0.000 2.150 330 G HA2 -0.144 3.783 3.960 -0.056 0.000 0.250 330 G HA3 -0.144 3.783 3.960 -0.056 0.000 0.250 330 G C 1.293 176.331 174.900 0.230 0.000 1.179 330 G CA 0.678 45.898 45.100 0.199 0.000 0.934 330 G HN 0.392 nan 8.290 nan 0.000 0.453 331 H N 2.092 121.230 119.070 0.114 0.000 2.390 331 H HA -0.150 4.383 4.556 -0.038 0.000 0.298 331 H C 2.057 177.453 175.328 0.113 0.000 1.106 331 H CA 1.725 57.848 56.048 0.124 0.000 1.297 331 H CB -0.752 29.082 29.762 0.121 0.000 1.375 331 H HN 0.273 nan 8.280 nan 0.000 0.509 332 V N 1.070 120.644 119.914 -0.566 0.000 2.307 332 V HA -0.222 3.864 4.120 -0.056 0.000 0.245 332 V C 2.998 179.025 176.094 -0.112 0.000 1.045 332 V CA 2.337 64.411 62.300 -0.377 0.000 1.024 332 V CB -0.810 30.808 31.823 -0.341 0.000 0.651 332 V HN 0.636 nan 8.190 nan 0.000 0.449 333 T N -0.705 113.815 114.554 -0.057 0.000 2.821 333 T HA -0.122 4.194 4.350 -0.056 0.000 0.267 333 T C 1.802 176.505 174.700 0.005 0.000 1.046 333 T CA 1.406 63.494 62.100 -0.020 0.000 1.139 333 T CB -0.179 68.681 68.868 -0.013 0.000 0.871 333 T HN 0.285 nan 8.240 nan 0.000 0.454 334 I N 1.190 121.793 120.570 0.054 0.000 2.353 334 I HA 0.017 4.153 4.170 -0.056 0.000 0.248 334 I C 2.952 179.151 176.117 0.135 0.000 1.119 334 I CA 1.171 62.522 61.300 0.085 0.000 1.417 334 I CB -1.183 36.918 38.000 0.168 0.000 1.078 334 I HN 0.347 nan 8.210 nan 0.000 0.421 335 A N 1.187 124.100 122.820 0.155 0.000 2.067 335 A HA -0.206 4.080 4.320 -0.056 0.000 0.219 335 A C 2.201 179.849 177.584 0.106 0.000 1.158 335 A CA 1.646 53.804 52.037 0.202 0.000 0.661 335 A CB -0.544 18.547 19.000 0.151 0.000 0.801 335 A HN 0.667 nan 8.150 nan 0.000 0.452 336 E N -0.326 119.896 120.200 0.036 0.000 2.170 336 E HA -0.099 4.217 4.350 -0.056 0.000 0.191 336 E C 1.933 178.497 176.600 -0.060 0.000 0.981 336 E CA 0.450 56.852 56.400 0.003 0.000 0.830 336 E CB -0.284 29.417 29.700 0.001 0.000 0.775 336 E HN 0.559 nan 8.360 nan 0.000 0.470 337 R N -0.524 119.916 120.500 -0.100 0.000 2.115 337 R HA -0.071 4.236 4.340 -0.056 0.000 0.230 337 R C 1.856 177.982 176.300 -0.290 0.000 1.111 337 R CA 1.353 57.339 56.100 -0.189 0.000 0.976 337 R CB -0.305 29.861 30.300 -0.225 0.000 0.870 337 R HN 0.234 nan 8.270 nan 0.000 0.445 338 Y N 0.251 120.413 120.300 -0.231 0.000 2.200 338 Y HA -0.190 4.339 4.550 -0.035 0.000 0.290 338 Y C 2.375 177.735 175.900 -0.901 0.000 1.137 338 Y CA 0.972 58.784 58.100 -0.480 0.000 1.163 338 Y CB -0.478 37.726 38.460 -0.427 0.000 0.988 338 Y HN -0.210 nan 8.280 nan 0.000 0.518 339 V N 0.105 119.709 119.914 -0.516 0.000 2.295 339 V HA -0.325 3.761 4.120 -0.056 0.000 0.246 339 V C 2.290 178.270 176.094 -0.190 0.000 1.049 339 V CA 2.184 64.211 62.300 -0.454 0.000 1.024 339 V CB -0.698 31.064 31.823 -0.101 0.000 0.648 339 V HN 0.431 nan 8.190 nan 0.000 0.447 340 E N -0.322 119.805 120.200 -0.122 0.000 2.136 340 E HA -0.336 3.980 4.350 -0.056 0.000 0.202 340 E C 2.244 178.826 176.600 -0.030 0.000 1.019 340 E CA 1.860 58.224 56.400 -0.059 0.000 0.819 340 E CB -0.059 29.595 29.700 -0.078 0.000 0.739 340 E HN 0.549 nan 8.360 nan 0.000 0.458 341 Q N -0.646 119.106 119.800 -0.079 0.000 2.123 341 Q HA -0.133 4.174 4.340 -0.056 0.000 0.199 341 Q C 2.073 178.229 176.000 0.261 0.000 0.966 341 Q CA 1.067 56.910 55.803 0.066 0.000 0.845 341 Q CB -0.525 28.234 28.738 0.036 0.000 0.907 341 Q HN 0.475 nan 8.270 nan 0.000 0.439 342 Y N 1.189 121.553 120.300 0.107 0.000 2.069 342 Y HA -0.213 4.331 4.550 -0.009 0.000 0.278 342 Y C 2.316 178.252 175.900 0.061 0.000 1.175 342 Y CA 1.069 59.203 58.100 0.058 0.000 1.134 342 Y CB -0.715 37.750 38.460 0.009 0.000 0.965 342 Y HN 0.101 nan 8.280 nan 0.000 0.498 343 R N 0.281 120.914 120.500 0.222 0.000 2.092 343 R HA -0.092 4.215 4.340 -0.056 0.000 0.231 343 R C 2.286 178.664 176.300 0.130 0.000 1.119 343 R CA 0.873 57.060 56.100 0.144 0.000 0.970 343 R CB -0.493 29.871 30.300 0.107 0.000 0.864 343 R HN 0.437 nan 8.270 nan 0.000 0.440 344 R N 0.435 121.026 120.500 0.151 0.000 2.083 344 R HA -0.080 4.227 4.340 -0.056 0.000 0.237 344 R C 2.476 178.890 176.300 0.189 0.000 1.137 344 R CA 1.246 57.449 56.100 0.172 0.000 0.951 344 R CB -0.456 29.973 30.300 0.214 0.000 0.851 344 R HN 0.167 nan 8.270 nan 0.000 0.434 345 L N 0.527 121.873 121.223 0.205 0.000 2.005 345 L HA -0.178 4.129 4.340 -0.056 0.000 0.207 345 L C 2.355 179.262 176.870 0.061 0.000 1.072 345 L CA 1.177 56.077 54.840 0.101 0.000 0.744 345 L CB -0.429 41.659 42.059 0.049 0.000 0.895 345 L HN 0.157 nan 8.230 nan 0.000 0.433 346 L N -0.289 120.978 121.223 0.073 0.000 2.349 346 L HA -0.174 4.132 4.340 -0.056 0.000 0.220 346 L C 2.401 179.301 176.870 0.050 0.000 1.130 346 L CA 0.855 55.726 54.840 0.052 0.000 0.791 346 L CB -0.602 41.493 42.059 0.059 0.000 0.918 346 L HN 0.244 nan 8.230 nan 0.000 0.444 347 A N -0.821 122.038 122.820 0.066 0.000 2.275 347 A HA 0.401 4.688 4.320 -0.056 0.000 0.212 347 A C 1.698 179.312 177.584 0.050 0.000 1.201 347 A CA 0.672 52.743 52.037 0.057 0.000 0.843 347 A CB -0.102 18.937 19.000 0.065 0.000 0.873 347 A HN 0.466 nan 8.150 nan 0.000 0.492 348 G N -2.076 106.752 108.800 0.047 0.000 2.168 348 G HA2 0.165 4.092 3.960 -0.056 0.000 0.197 348 G HA3 0.165 4.092 3.960 -0.056 0.000 0.197 348 G C 0.458 175.383 174.900 0.043 0.000 0.997 348 G CA 0.147 45.266 45.100 0.032 0.000 0.658 348 G HN 1.418 nan 8.290 nan 0.000 0.513 349 A N -0.709 122.160 122.820 0.083 0.000 2.366 349 A HA 0.861 5.148 4.320 -0.056 0.000 0.250 349 A C 0.672 178.292 177.584 0.060 0.000 1.099 349 A CA 1.341 53.461 52.037 0.138 0.000 0.794 349 A CB 0.932 20.094 19.000 0.270 0.000 1.056 349 A HN 1.627 nan 8.150 nan 0.000 0.499 350 T N -1.234 113.388 114.554 0.114 0.000 2.739 350 T HA 0.640 4.957 4.350 -0.056 0.000 0.303 350 T C -2.214 172.603 174.700 0.196 0.000 1.389 350 T CA 0.218 62.270 62.100 -0.081 0.000 1.001 350 T CB 0.863 69.693 68.868 -0.065 0.000 1.436 350 T HN 1.895 nan 8.240 nan 0.000 0.500 351 W N -0.123 121.199 121.300 0.036 0.000 3.546 351 W HA 0.562 5.194 4.660 -0.047 0.000 0.291 351 W C -0.731 175.817 176.519 0.049 0.000 1.199 351 W CA -0.461 56.907 57.345 0.038 0.000 1.159 351 W CB -0.553 28.930 29.460 0.038 0.000 1.333 351 W HN 0.834 nan 8.180 nan 0.000 0.570 352 K N 0.000 120.582 120.400 0.304 0.000 2.780 352 K HA 0.000 4.286 4.320 -0.056 0.000 0.191 352 K CA 0.000 56.411 56.287 0.207 0.000 0.838 352 K CB 0.000 32.686 32.500 0.310 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543