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 2iuy_1_B DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLXDG LLELGHEVFL DATA SEQUENCE LGAPGSPAXR PGLTVVPAGE PEEIERWLRT ADVDVVHDHS GGVIGPAGLP DATA SEQUENCE PGTAFISSHH FTTRPVNPVG CTYSSRAQRA HCGGGDDAPV IPIPVDPARY DATA SEQUENCE RSAADQVAKE DFLLFXGRVS PHKGALEAAA FAHACGRRLV LAGPAWEPEY DATA SEQUENCE FDEITRRYGS TVEPIGEVGG ERRLDLLASA HAVLAXSQAV 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 0.000 177.477 177.300 0.295 0.000 1.155 13 P CA 0.000 63.235 63.100 0.225 0.000 0.800 13 P CB 0.000 31.757 31.700 0.095 0.000 0.726 14 L N 1.559 123.069 121.223 0.479 0.000 2.421 14 L HA 0.521 4.862 4.340 0.001 0.000 0.263 14 L C 0.533 177.553 176.870 0.250 0.000 1.122 14 L CA -0.699 54.293 54.840 0.253 0.000 0.804 14 L CB 0.864 42.984 42.059 0.102 0.000 1.150 14 L HN 0.274 nan 8.230 nan 0.000 0.457 15 K N 1.467 121.977 120.400 0.183 0.000 2.265 15 K HA 0.543 4.863 4.320 0.001 0.000 0.267 15 K C -1.339 175.366 176.600 0.174 0.000 0.994 15 K CA -0.450 55.990 56.287 0.255 0.000 0.860 15 K CB 1.909 34.534 32.500 0.209 0.000 1.099 15 K HN 0.223 nan 8.250 nan 0.000 0.448 16 V N 2.248 122.311 119.914 0.249 0.000 2.444 16 V HA 0.468 4.588 4.120 0.001 0.000 0.294 16 V C -0.442 175.787 176.094 0.225 0.000 1.022 16 V CA -1.102 61.268 62.300 0.116 0.000 0.850 16 V CB 1.617 33.485 31.823 0.076 0.000 0.992 16 V HN 0.856 nan 8.190 nan 0.000 0.426 17 A N 6.250 129.163 122.820 0.155 0.000 2.269 17 A HA 0.736 5.056 4.320 0.001 0.000 0.302 17 A C -0.501 177.142 177.584 0.098 0.000 1.266 17 A CA -0.318 51.832 52.037 0.188 0.000 0.894 17 A CB 0.132 19.279 19.000 0.245 0.000 1.147 17 A HN 0.830 nan 8.150 nan 0.000 0.537 18 L N 3.874 125.132 121.223 0.058 0.000 2.257 18 L HA 0.332 4.673 4.340 0.001 0.000 0.290 18 L C -0.714 176.149 176.870 -0.011 0.000 1.044 18 L CA -0.615 54.229 54.840 0.006 0.000 0.810 18 L CB 1.560 43.572 42.059 -0.078 0.000 1.193 18 L HN 0.444 nan 8.230 nan 0.000 0.425 19 V N 3.287 123.238 119.914 0.061 0.000 2.304 19 V HA 0.165 4.285 4.120 0.001 0.000 0.269 19 V C 0.365 176.491 176.094 0.054 0.000 1.036 19 V CA -0.760 61.565 62.300 0.041 0.000 0.840 19 V CB 1.016 32.889 31.823 0.084 0.000 1.036 19 V HN 0.681 nan 8.190 nan 0.000 0.466 20 N N 3.365 122.035 118.700 -0.051 0.000 2.453 20 N HA 0.088 4.828 4.740 0.001 0.000 0.253 20 N C -0.040 175.480 175.510 0.016 0.000 1.252 20 N CA -0.121 52.893 53.050 -0.061 0.000 0.917 20 N CB 0.757 39.168 38.487 -0.127 0.000 1.117 20 N HN 0.716 nan 8.380 nan 0.000 0.442 21 I N 3.883 124.495 120.570 0.070 0.000 2.671 21 I HA 0.105 4.275 4.170 0.001 0.000 0.285 21 I C -1.933 174.238 176.117 0.090 0.000 1.148 21 I CA -1.456 59.917 61.300 0.121 0.000 1.386 21 I CB 0.480 38.596 38.000 0.193 0.000 1.406 21 I HN 0.497 nan 8.210 nan 0.000 0.540 22 P HA 0.209 nan 4.420 nan 0.000 0.279 22 P C -1.217 176.313 177.300 0.384 0.000 1.318 22 P CA -0.275 62.854 63.100 0.049 0.000 0.819 22 P CB 0.893 32.490 31.700 -0.172 0.000 0.927 23 L N 4.089 125.629 121.223 0.529 0.000 2.505 23 L HA 0.403 4.743 4.340 0.001 0.000 0.266 23 L C 0.283 177.346 176.870 0.321 0.000 0.954 23 L CA -0.701 54.373 54.840 0.391 0.000 0.852 23 L CB 2.273 44.474 42.059 0.237 0.000 1.282 23 L HN 0.245 nan 8.230 nan 0.000 0.403 24 R N 1.609 122.129 120.500 0.034 0.000 2.490 24 R HA 0.532 4.872 4.340 0.001 0.000 0.278 24 R C -0.617 175.670 176.300 -0.021 0.000 1.069 24 R CA -0.868 55.118 56.100 -0.190 0.000 1.080 24 R CB 1.173 31.202 30.300 -0.452 0.000 1.030 24 R HN 0.358 nan 8.270 nan 0.000 0.491 25 V N 4.826 124.725 119.914 -0.026 0.000 2.644 25 V HA -0.029 4.091 4.120 0.001 0.000 0.305 25 V C -1.900 174.224 176.094 0.050 0.000 1.053 25 V CA -0.698 61.625 62.300 0.038 0.000 1.186 25 V CB 0.217 32.051 31.823 0.017 0.000 0.895 25 V HN 0.650 nan 8.190 nan 0.000 0.490 26 P HA 0.143 nan 4.420 nan 0.000 0.258 26 P C 0.846 178.167 177.300 0.034 0.000 1.172 26 P CA 1.622 64.810 63.100 0.146 0.000 0.762 26 P CB 0.236 32.143 31.700 0.345 0.000 0.764 27 G N 1.596 110.382 108.800 -0.024 0.000 2.136 27 G HA2 -0.182 3.778 3.960 0.001 0.000 0.242 27 G HA3 -0.182 3.778 3.960 0.001 0.000 0.242 27 G C 0.198 175.067 174.900 -0.052 0.000 0.989 27 G CA 0.151 45.220 45.100 -0.050 0.000 0.682 27 G HN 0.798 nan 8.290 nan 0.000 0.522 28 S N -1.363 114.297 115.700 -0.066 0.000 2.556 28 S HA 0.580 5.050 4.470 0.001 0.000 0.271 28 S C 0.311 174.823 174.600 -0.148 0.000 1.135 28 S CA 0.085 58.234 58.200 -0.084 0.000 0.858 28 S CB 1.376 64.540 63.200 -0.059 0.000 1.114 28 S HN 0.014 nan 8.310 nan 0.000 0.468 29 D N 1.699 122.008 120.400 -0.153 0.000 2.347 29 D HA 0.180 4.820 4.640 0.001 0.000 0.215 29 D C 0.845 176.943 176.300 -0.336 0.000 0.976 29 D CA 0.513 54.377 54.000 -0.226 0.000 0.884 29 D CB -0.021 40.694 40.800 -0.141 0.000 0.915 29 D HN 0.604 nan 8.370 nan 0.000 0.526 30 A N 0.508 123.189 122.820 -0.232 0.000 2.425 30 A HA 0.249 4.569 4.320 0.001 0.000 0.249 30 A C -0.492 176.940 177.584 -0.253 0.000 1.084 30 A CA -0.323 51.608 52.037 -0.176 0.000 0.781 30 A CB 0.136 19.102 19.000 -0.057 0.000 1.019 30 A HN 0.068 nan 8.150 nan 0.000 0.490 31 W N 2.005 123.301 121.300 -0.006 0.000 2.272 31 W HA 0.435 5.095 4.660 0.000 0.000 0.318 31 W C 0.340 176.845 176.519 -0.024 0.000 1.255 31 W CA -0.357 56.980 57.345 -0.012 0.000 1.200 31 W CB 0.400 29.845 29.460 -0.024 0.000 1.170 31 W HN 0.434 nan 8.180 nan 0.000 0.549 32 I N 3.494 124.191 120.570 0.212 0.000 2.815 32 I HA -0.088 4.082 4.170 0.001 0.000 0.291 32 I C 1.114 177.265 176.117 0.056 0.000 1.209 32 I CA 0.402 61.761 61.300 0.098 0.000 1.431 32 I CB 0.245 38.290 38.000 0.074 0.000 1.351 32 I HN 0.472 nan 8.210 nan 0.000 0.585 33 S N 5.632 121.315 115.700 -0.029 0.000 2.730 33 S HA 0.624 5.094 4.470 0.001 0.000 0.284 33 S C -0.536 173.946 174.600 -0.196 0.000 1.153 33 S CA -0.806 57.340 58.200 -0.090 0.000 0.995 33 S CB 1.951 65.097 63.200 -0.091 0.000 1.058 33 S HN 0.327 nan 8.310 nan 0.000 0.552 34 V N 3.295 123.073 119.914 -0.226 0.000 2.378 34 V HA 0.477 4.597 4.120 0.001 0.000 0.288 34 V C -2.144 173.749 176.094 -0.336 0.000 1.016 34 V CA -1.773 60.335 62.300 -0.321 0.000 0.840 34 V CB 1.293 32.959 31.823 -0.262 0.000 0.994 34 V HN 0.873 nan 8.190 nan 0.000 0.431 35 P HA 0.325 nan 4.420 nan 0.000 0.274 35 P C -2.804 174.075 177.300 -0.702 0.000 1.237 35 P CA -1.747 60.793 63.100 -0.934 0.000 0.793 35 P CB 0.420 31.271 31.700 -1.415 0.000 0.977 36 P HA 0.213 nan 4.420 nan 0.000 0.281 36 P C 0.550 177.731 177.300 -0.199 0.000 1.249 36 P CA -0.124 62.755 63.100 -0.368 0.000 0.810 36 P CB 1.121 32.633 31.700 -0.313 0.000 1.008 37 Q N 0.819 120.570 119.800 -0.082 0.000 2.172 37 Q HA 0.034 4.374 4.340 0.001 0.000 0.200 37 Q C 1.354 177.387 176.000 0.056 0.000 0.964 37 Q CA 1.484 57.283 55.803 -0.008 0.000 0.855 37 Q CB -0.031 28.707 28.738 0.001 0.000 0.918 37 Q HN 0.672 nan 8.270 nan 0.000 0.444 38 G N -0.692 108.149 108.800 0.068 0.000 3.356 38 G HA2 0.136 4.097 3.960 0.001 0.000 0.178 38 G HA3 0.136 4.097 3.960 0.001 0.000 0.178 38 G C -1.351 173.650 174.900 0.168 0.000 1.175 38 G CA -0.553 44.624 45.100 0.129 0.000 0.840 38 G HN 0.158 nan 8.290 nan 0.000 0.658 39 Y N 1.024 121.357 120.300 0.055 0.000 2.425 39 Y HA 0.447 4.998 4.550 0.001 0.000 0.331 39 Y C 0.296 176.223 175.900 0.047 0.000 1.157 39 Y CA 0.234 58.360 58.100 0.043 0.000 1.372 39 Y CB 0.861 39.297 38.460 -0.041 0.000 1.253 39 Y HN 0.710 nan 8.280 nan 0.000 0.536 40 G N 4.026 112.449 108.800 -0.629 0.000 3.163 40 G HA2 0.296 4.257 3.960 0.001 0.000 0.266 40 G HA3 0.296 4.257 3.960 0.001 0.000 0.266 40 G C 0.419 175.111 174.900 -0.346 0.000 3.692 40 G CA -0.169 44.594 45.100 -0.561 0.000 0.490 40 G HN 1.136 nan 8.290 nan 0.000 0.318 41 G N 1.311 109.838 108.800 -0.455 0.000 2.480 41 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 41 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 41 G C 1.783 176.577 174.900 -0.178 0.000 1.200 41 G CA 1.361 46.336 45.100 -0.209 0.000 0.782 41 G HN 0.633 nan 8.290 nan 0.000 0.554 42 I N 0.515 120.924 120.570 -0.268 0.000 2.264 42 I HA -0.221 3.950 4.170 0.001 0.000 0.248 42 I C 3.014 178.965 176.117 -0.276 0.000 1.111 42 I CA 1.233 62.313 61.300 -0.367 0.000 1.382 42 I CB -0.207 37.607 38.000 -0.310 0.000 1.060 42 I HN 0.182 nan 8.210 nan 0.000 0.418 43 Q N -0.501 119.160 119.800 -0.233 0.000 2.167 43 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 43 Q C 1.891 177.702 176.000 -0.316 0.000 0.970 43 Q CA 1.797 57.431 55.803 -0.282 0.000 0.855 43 Q CB -0.302 28.253 28.738 -0.304 0.000 0.911 43 Q HN 0.537 nan 8.270 nan 0.000 0.438 44 W N -0.581 120.611 121.300 -0.181 0.000 2.381 44 W HA -0.129 4.531 4.660 0.001 0.000 0.301 44 W C 1.967 178.413 176.519 -0.122 0.000 1.205 44 W CA 0.565 57.835 57.345 -0.126 0.000 1.285 44 W CB -0.096 29.311 29.460 -0.089 0.000 1.133 44 W HN -0.080 nan 8.180 nan 0.000 0.521 45 V N -0.063 119.882 119.914 0.052 0.000 2.255 45 V HA -0.354 3.767 4.120 0.001 0.000 0.247 45 V C 1.935 177.979 176.094 -0.084 0.000 1.051 45 V CA 1.829 64.120 62.300 -0.016 0.000 1.018 45 V CB -1.400 30.345 31.823 -0.132 0.000 0.641 45 V HN 0.044 nan 8.190 nan 0.000 0.445 46 V N 0.366 120.121 119.914 -0.264 0.000 2.282 46 V HA -0.321 3.800 4.120 0.001 0.000 0.249 46 V C 2.745 178.718 176.094 -0.202 0.000 1.057 46 V CA 2.211 64.279 62.300 -0.388 0.000 1.032 46 V CB -1.341 30.200 31.823 -0.470 0.000 0.645 46 V HN 0.580 nan 8.190 nan 0.000 0.447 47 A N 0.352 123.081 122.820 -0.151 0.000 1.892 47 A HA -0.268 4.052 4.320 0.001 0.000 0.218 47 A C 2.104 179.713 177.584 0.041 0.000 1.188 47 A CA 2.266 54.250 52.037 -0.089 0.000 0.631 47 A CB -0.678 18.215 19.000 -0.178 0.000 0.822 47 A HN 0.622 nan 8.150 nan 0.000 0.447 48 N N -0.549 118.229 118.700 0.130 0.000 2.171 48 N HA -0.028 4.713 4.740 0.001 0.000 0.184 48 N C 0.957 176.571 175.510 0.173 0.000 1.021 48 N CA 0.558 53.713 53.050 0.175 0.000 0.854 48 N CB -0.621 38.001 38.487 0.225 0.000 0.994 48 N HN 0.469 nan 8.380 nan 0.000 0.426 52 G N 1.583 110.596 108.800 0.355 0.000 2.433 52 G HA2 -0.162 3.798 3.960 0.001 0.000 0.216 52 G HA3 -0.162 3.798 3.960 0.001 0.000 0.216 52 G C 1.635 176.630 174.900 0.158 0.000 1.186 52 G CA 0.935 46.157 45.100 0.204 0.000 0.779 52 G HN 0.249 nan 8.290 nan 0.000 0.543 53 L N -0.066 121.274 121.223 0.194 0.000 2.083 53 L HA -0.026 4.314 4.340 0.001 0.000 0.209 53 L C 2.907 179.909 176.870 0.221 0.000 1.083 53 L CA 0.563 55.557 54.840 0.257 0.000 0.752 53 L CB -0.377 41.836 42.059 0.256 0.000 0.899 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 L N -0.627 120.682 121.223 0.144 0.000 2.093 54 L HA -0.192 4.149 4.340 0.001 0.000 0.208 54 L C 2.485 179.390 176.870 0.058 0.000 1.085 54 L CA 1.064 55.956 54.840 0.086 0.000 0.755 54 L CB -0.403 41.690 42.059 0.057 0.000 0.904 54 L HN 0.252 nan 8.230 nan 0.000 0.435 55 E N 0.410 120.658 120.200 0.079 0.000 2.204 55 E HA -0.171 4.179 4.350 0.001 0.000 0.195 55 E C 2.090 178.693 176.600 0.004 0.000 0.990 55 E CA 0.734 57.164 56.400 0.050 0.000 0.821 55 E CB 0.060 29.798 29.700 0.064 0.000 0.750 55 E HN 0.445 nan 8.360 nan 0.000 0.477 56 L N -1.121 120.107 121.223 0.008 0.000 2.599 56 L HA 0.155 4.495 4.340 0.001 0.000 0.230 56 L C 1.399 178.121 176.870 -0.247 0.000 1.141 56 L CA 0.483 55.290 54.840 -0.055 0.000 0.877 56 L CB 0.237 42.343 42.059 0.080 0.000 1.009 56 L HN 0.417 nan 8.230 nan 0.000 0.447 57 G N -1.187 107.503 108.800 -0.183 0.000 2.175 57 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 57 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 57 G C 0.244 175.004 174.900 -0.232 0.000 0.982 57 G CA -0.356 44.621 45.100 -0.204 0.000 0.641 57 G HN 0.379 nan 8.290 nan 0.000 0.527 58 H N 0.628 119.745 119.070 0.079 0.000 2.547 58 H HA 0.468 5.024 4.556 0.001 0.000 0.362 58 H C 0.189 175.568 175.328 0.084 0.000 1.181 58 H CA 0.050 56.160 56.048 0.103 0.000 1.376 58 H CB 0.987 30.839 29.762 0.149 0.000 1.488 58 H HN 0.406 nan 8.280 nan 0.000 0.583 59 E N 1.273 121.615 120.200 0.237 0.000 2.197 59 E HA 0.317 4.668 4.350 0.001 0.000 0.281 59 E C -1.052 175.633 176.600 0.142 0.000 0.995 59 E CA -0.624 55.853 56.400 0.128 0.000 0.808 59 E CB 1.034 30.841 29.700 0.178 0.000 1.093 59 E HN 0.195 nan 8.360 nan 0.000 0.394 60 V N 5.452 125.343 119.914 -0.037 0.000 2.417 60 V HA 0.336 4.456 4.120 0.001 0.000 0.291 60 V C -0.752 175.178 176.094 -0.273 0.000 1.024 60 V CA -0.630 61.666 62.300 -0.007 0.000 0.861 60 V CB 0.991 32.809 31.823 -0.009 0.000 0.985 60 V HN 0.548 nan 8.190 nan 0.000 0.436 61 F N 5.007 124.958 119.950 0.001 0.000 2.361 61 F HA 0.482 5.010 4.527 0.001 0.000 0.364 61 F C -0.064 175.638 175.800 -0.164 0.000 1.117 61 F CA -0.631 57.321 58.000 -0.080 0.000 1.071 61 F CB 1.454 40.446 39.000 -0.014 0.000 1.188 61 F HN 0.291 nan 8.300 nan 0.000 0.464 62 L N 5.614 126.765 121.223 -0.120 0.000 2.315 62 L HA 0.443 4.783 4.340 0.001 0.000 0.283 62 L C -0.926 175.806 176.870 -0.230 0.000 1.089 62 L CA -0.001 54.745 54.840 -0.158 0.000 0.833 62 L CB 0.044 42.002 42.059 -0.169 0.000 1.170 62 L HN 0.499 nan 8.230 nan 0.000 0.442 63 L N 4.532 125.625 121.223 -0.217 0.000 2.330 63 L HA 0.691 5.031 4.340 0.001 0.000 0.271 63 L C 1.111 177.847 176.870 -0.225 0.000 1.013 63 L CA -0.052 54.627 54.840 -0.268 0.000 0.816 63 L CB 1.782 43.703 42.059 -0.231 0.000 1.287 63 L HN 0.746 nan 8.230 nan 0.000 0.435 64 G N 1.813 110.437 108.800 -0.294 0.000 2.143 64 G HA2 -0.095 3.866 3.960 0.001 0.000 0.248 64 G HA3 -0.095 3.866 3.960 0.001 0.000 0.248 64 G C 0.154 174.885 174.900 -0.283 0.000 0.991 64 G CA 0.195 45.101 45.100 -0.323 0.000 0.689 64 G HN 1.049 nan 8.290 nan 0.000 0.522 65 A N -0.342 122.321 122.820 -0.263 0.000 3.448 65 A HA 0.770 5.091 4.320 0.001 0.000 0.232 65 A C -0.821 176.678 177.584 -0.142 0.000 1.018 65 A CA 0.284 52.226 52.037 -0.158 0.000 0.996 65 A CB 0.816 19.731 19.000 -0.141 0.000 1.283 65 A HN 0.101 nan 8.150 nan 0.000 0.586 66 P HA -0.076 nan 4.420 nan 0.000 0.222 66 P C 1.201 178.475 177.300 -0.043 0.000 1.147 66 P CA 1.817 64.843 63.100 -0.125 0.000 0.790 66 P CB 0.127 31.746 31.700 -0.134 0.000 0.780 67 G N -0.788 108.015 108.800 0.006 0.000 3.448 67 G HA2 0.100 4.061 3.960 0.001 0.000 0.261 67 G HA3 0.100 4.061 3.960 0.001 0.000 0.261 67 G C 0.189 175.070 174.900 -0.032 0.000 1.173 67 G CA -0.034 45.068 45.100 0.003 0.000 0.835 67 G HN 0.142 nan 8.290 nan 0.000 0.534 68 S N 1.506 117.168 115.700 -0.064 0.000 2.576 68 S HA 0.359 4.830 4.470 0.001 0.000 0.276 68 S C -2.180 172.369 174.600 -0.085 0.000 1.339 68 S CA -0.718 57.427 58.200 -0.091 0.000 1.039 68 S CB 1.212 64.337 63.200 -0.125 0.000 0.902 68 S HN 0.097 nan 8.310 nan 0.000 0.516 69 P HA 0.259 nan 4.420 nan 0.000 0.264 69 P C -0.807 176.445 177.300 -0.079 0.000 1.183 69 P CA 0.050 63.106 63.100 -0.074 0.000 0.763 69 P CB 0.305 31.959 31.700 -0.076 0.000 0.807 73 P HA 0.265 nan 4.420 nan 0.000 0.275 73 P C 0.435 177.707 177.300 -0.046 0.000 1.227 73 P CA 0.936 64.014 63.100 -0.038 0.000 0.781 73 P CB 1.287 32.974 31.700 -0.021 0.000 0.906 74 G N 1.278 110.038 108.800 -0.066 0.000 2.258 74 G HA2 -0.228 3.733 3.960 0.001 0.000 0.233 74 G HA3 -0.228 3.733 3.960 0.001 0.000 0.233 74 G C -0.328 174.477 174.900 -0.159 0.000 1.006 74 G CA -0.085 44.968 45.100 -0.078 0.000 0.620 74 G HN 0.602 nan 8.290 nan 0.000 0.511 75 L N 2.705 123.835 121.223 -0.155 0.000 2.264 75 L HA 0.783 5.124 4.340 0.001 0.000 0.289 75 L C -0.170 176.546 176.870 -0.256 0.000 1.044 75 L CA -0.072 54.646 54.840 -0.204 0.000 0.807 75 L CB 1.695 43.676 42.059 -0.130 0.000 1.192 75 L HN 0.085 nan 8.230 nan 0.000 0.425 76 T N 4.727 119.045 114.554 -0.393 0.000 2.786 76 T HA 0.461 4.811 4.350 0.001 0.000 0.283 76 T C -0.599 173.960 174.700 -0.235 0.000 0.992 76 T CA -0.383 61.525 62.100 -0.320 0.000 0.954 76 T CB 1.340 69.945 68.868 -0.439 0.000 0.934 76 T HN 0.308 nan 8.240 nan 0.000 0.440 77 V N 4.704 124.519 119.914 -0.165 0.000 2.348 77 V HA 0.242 4.363 4.120 0.001 0.000 0.270 77 V C 0.361 176.354 176.094 -0.169 0.000 1.037 77 V CA -0.703 61.498 62.300 -0.164 0.000 0.872 77 V CB 0.991 32.734 31.823 -0.133 0.000 1.002 77 V HN 0.693 nan 8.190 nan 0.000 0.464 78 V N 8.568 128.328 119.914 -0.258 0.000 2.530 78 V HA 0.217 4.338 4.120 0.001 0.000 0.282 78 V C -1.444 174.477 176.094 -0.289 0.000 1.048 78 V CA -1.263 60.825 62.300 -0.353 0.000 0.997 78 V CB 1.471 32.819 31.823 -0.792 0.000 0.987 78 V HN 0.774 nan 8.190 nan 0.000 0.477 79 P HA 0.304 nan 4.420 nan 0.000 0.230 79 P C -0.562 176.638 177.300 -0.167 0.000 1.791 79 P CA 0.154 63.169 63.100 -0.141 0.000 1.020 79 P CB 0.325 31.991 31.700 -0.056 0.000 1.977 80 A N 0.647 123.307 122.820 -0.267 0.000 2.385 80 A HA 0.648 4.969 4.320 0.001 0.000 0.290 80 A C 0.873 178.191 177.584 -0.442 0.000 1.094 80 A CA -0.371 51.504 52.037 -0.270 0.000 0.729 80 A CB 1.411 20.279 19.000 -0.220 0.000 1.194 80 A HN 0.305 nan 8.150 nan 0.000 0.442 81 G N 0.578 109.019 108.800 -0.598 0.000 2.789 81 G HA2 0.215 4.176 3.960 0.001 0.000 0.207 81 G HA3 0.215 4.176 3.960 0.001 0.000 0.207 81 G C 0.111 174.345 174.900 -1.110 0.000 1.153 81 G CA -0.113 44.167 45.100 -1.367 0.000 0.847 81 G HN 0.646 nan 8.290 nan 0.000 0.615 82 E N 1.654 121.584 120.200 -0.449 0.000 2.452 82 E HA 0.042 4.393 4.350 0.001 0.000 0.261 82 E C -1.574 174.968 176.600 -0.096 0.000 0.987 82 E CA -1.162 55.196 56.400 -0.071 0.000 0.926 82 E CB 1.133 30.899 29.700 0.111 0.000 0.934 82 E HN 0.034 nan 8.360 nan 0.000 0.452 83 P HA -0.219 nan 4.420 nan 0.000 0.217 83 P C 0.953 178.258 177.300 0.007 0.000 1.158 83 P CA 1.496 64.592 63.100 -0.007 0.000 0.887 83 P CB 0.297 32.014 31.700 0.030 0.000 0.792 84 E N -0.334 119.879 120.200 0.023 0.000 2.085 84 E HA -0.206 4.144 4.350 0.001 0.000 0.194 84 E C 1.970 178.589 176.600 0.031 0.000 0.994 84 E CA 1.362 57.779 56.400 0.028 0.000 0.801 84 E CB -0.659 29.063 29.700 0.037 0.000 0.743 84 E HN 0.461 nan 8.360 nan 0.000 0.453 85 E N 0.120 120.332 120.200 0.021 0.000 2.077 85 E HA -0.162 4.188 4.350 0.001 0.000 0.193 85 E C 2.179 178.811 176.600 0.054 0.000 0.989 85 E CA 0.961 57.379 56.400 0.029 0.000 0.800 85 E CB -0.194 29.499 29.700 -0.013 0.000 0.746 85 E HN 0.293 nan 8.360 nan 0.000 0.452 86 I N 1.469 122.041 120.570 0.004 0.000 2.142 86 I HA -0.263 3.907 4.170 0.001 0.000 0.240 86 I C 2.405 178.597 176.117 0.125 0.000 1.078 86 I CA 1.307 62.628 61.300 0.036 0.000 1.343 86 I CB -0.270 37.713 38.000 -0.028 0.000 1.046 86 I HN 0.067 nan 8.210 nan 0.000 0.405 87 E N 0.467 120.712 120.200 0.075 0.000 2.058 87 E HA -0.297 4.053 4.350 0.001 0.000 0.194 87 E C 2.302 178.942 176.600 0.067 0.000 0.997 87 E CA 1.320 57.758 56.400 0.064 0.000 0.801 87 E CB -0.173 29.543 29.700 0.027 0.000 0.746 87 E HN 0.333 nan 8.360 nan 0.000 0.450 88 R N 0.062 120.605 120.500 0.072 0.000 2.080 88 R HA -0.209 4.132 4.340 0.001 0.000 0.236 88 R C 2.104 178.445 176.300 0.068 0.000 1.137 88 R CA 1.868 58.001 56.100 0.056 0.000 0.943 88 R CB -0.454 29.882 30.300 0.061 0.000 0.846 88 R HN 0.264 nan 8.270 nan 0.000 0.431 89 W N 1.135 122.413 121.300 -0.036 0.000 2.318 89 W HA -0.204 4.456 4.660 0.000 0.000 0.313 89 W C 1.707 178.194 176.519 -0.054 0.000 1.221 89 W CA 1.694 59.013 57.345 -0.042 0.000 1.266 89 W CB -0.272 29.165 29.460 -0.039 0.000 1.150 89 W HN 0.109 nan 8.180 nan 0.000 0.496 90 L N 0.089 121.410 121.223 0.165 0.000 2.201 90 L HA -0.138 4.202 4.340 0.001 0.000 0.212 90 L C 2.656 179.450 176.870 -0.127 0.000 1.105 90 L CA 1.297 56.161 54.840 0.040 0.000 0.775 90 L CB -0.798 41.356 42.059 0.159 0.000 0.913 90 L HN -0.018 nan 8.230 nan 0.000 0.440 91 R N 0.074 120.508 120.500 -0.110 0.000 2.120 91 R HA -0.143 4.197 4.340 0.001 0.000 0.234 91 R C 1.860 178.052 176.300 -0.180 0.000 1.123 91 R CA 1.853 57.881 56.100 -0.119 0.000 0.975 91 R CB 0.010 30.261 30.300 -0.080 0.000 0.866 91 R HN 0.437 nan 8.270 nan 0.000 0.446 92 T N -3.421 110.968 114.554 -0.274 0.000 3.044 92 T HA 0.417 4.767 4.350 0.001 0.000 0.260 92 T C 0.347 174.782 174.700 -0.442 0.000 1.019 92 T CA -0.019 61.901 62.100 -0.300 0.000 0.921 92 T CB 0.639 69.346 68.868 -0.268 0.000 1.053 92 T HN 0.207 nan 8.240 nan 0.000 0.533 93 A N 1.777 124.208 122.820 -0.647 0.000 2.477 93 A HA 0.393 4.713 4.320 0.001 0.000 0.246 93 A C 0.232 177.521 177.584 -0.492 0.000 1.078 93 A CA -0.276 51.234 52.037 -0.877 0.000 0.770 93 A CB -0.088 18.128 19.000 -1.306 0.000 1.011 93 A HN 0.321 nan 8.150 nan 0.000 0.494 94 D N 2.150 122.291 120.400 -0.432 0.000 2.563 94 D HA 0.356 4.997 4.640 0.001 0.000 0.222 94 D C -0.120 176.023 176.300 -0.262 0.000 1.145 94 D CA 0.033 53.870 54.000 -0.271 0.000 1.001 94 D CB -0.184 40.502 40.800 -0.190 0.000 1.049 94 D HN 0.417 nan 8.370 nan 0.000 0.515 95 V N -0.391 119.386 119.914 -0.228 0.000 2.919 95 V HA 0.522 4.643 4.120 0.001 0.000 0.316 95 V C 0.793 176.840 176.094 -0.078 0.000 1.077 95 V CA -0.690 61.524 62.300 -0.143 0.000 0.977 95 V CB 2.201 33.956 31.823 -0.113 0.000 1.039 95 V HN -0.001 nan 8.190 nan 0.000 0.441 96 D N 0.727 121.103 120.400 -0.040 0.000 2.213 96 D HA 0.127 4.767 4.640 0.001 0.000 0.205 96 D C 0.328 176.581 176.300 -0.079 0.000 0.961 96 D CA 1.415 55.391 54.000 -0.039 0.000 0.853 96 D CB 0.900 41.697 40.800 -0.006 0.000 0.967 96 D HN 0.440 nan 8.370 nan 0.000 0.496 97 V N 1.269 121.108 119.914 -0.125 0.000 2.733 97 V HA 0.250 4.370 4.120 0.001 0.000 0.306 97 V C -0.247 175.751 176.094 -0.159 0.000 1.084 97 V CA -0.876 61.284 62.300 -0.233 0.000 0.905 97 V CB 2.838 34.290 31.823 -0.620 0.000 1.010 97 V HN -0.287 nan 8.190 nan 0.000 0.424 98 V N 3.614 123.465 119.914 -0.105 0.000 2.350 98 V HA 0.386 4.507 4.120 0.001 0.000 0.276 98 V C -0.227 175.732 176.094 -0.225 0.000 1.028 98 V CA -0.384 61.895 62.300 -0.034 0.000 0.860 98 V CB 1.061 32.995 31.823 0.184 0.000 0.990 98 V HN 0.952 nan 8.190 nan 0.000 0.453 99 H N 3.369 122.279 119.070 -0.266 0.000 2.725 99 H HA 0.348 4.905 4.556 0.001 0.000 0.283 99 H C -0.799 174.409 175.328 -0.200 0.000 1.110 99 H CA -0.807 55.056 56.048 -0.308 0.000 1.289 99 H CB 0.814 30.462 29.762 -0.190 0.000 1.400 99 H HN 0.723 nan 8.280 nan 0.000 0.493 100 D N 2.528 122.851 120.400 -0.128 0.000 2.312 100 D HA 0.033 4.674 4.640 0.001 0.000 0.252 100 D C 0.363 176.599 176.300 -0.105 0.000 1.150 100 D CA 0.067 54.043 54.000 -0.041 0.000 0.870 100 D CB 0.725 41.517 40.800 -0.013 0.000 1.153 100 D HN 0.715 nan 8.370 nan 0.000 0.457 101 H N 1.561 120.670 119.070 0.064 0.000 2.674 101 H HA 0.091 4.647 4.556 0.001 0.000 0.274 101 H C 1.030 176.522 175.328 0.273 0.000 1.121 101 H CA 0.179 56.327 56.048 0.167 0.000 1.132 101 H CB 0.606 30.454 29.762 0.142 0.000 1.606 101 H HN 0.391 nan 8.280 nan 0.000 0.558 102 S N -0.669 115.220 115.700 0.315 0.000 2.548 102 S HA 0.163 4.634 4.470 0.001 0.000 0.215 102 S C 1.725 176.533 174.600 0.347 0.000 0.976 102 S CA 0.410 58.794 58.200 0.307 0.000 0.908 102 S CB 0.394 63.704 63.200 0.184 0.000 0.781 102 S HN 0.473 nan 8.310 nan 0.000 0.519 103 G N 0.595 109.631 108.800 0.393 0.000 2.137 103 G HA2 0.153 4.113 3.960 0.001 0.000 0.237 103 G HA3 0.153 4.113 3.960 0.001 0.000 0.237 103 G C 0.913 175.888 174.900 0.126 0.000 1.002 103 G CA 0.096 45.375 45.100 0.298 0.000 0.702 103 G HN 1.874 nan 8.290 nan 0.000 0.515 104 G N -2.485 106.407 108.800 0.153 0.000 2.141 104 G HA2 -0.051 3.910 3.960 0.001 0.000 0.195 104 G HA3 -0.051 3.910 3.960 0.001 0.000 0.195 104 G C 1.172 176.111 174.900 0.064 0.000 1.012 104 G CA 0.776 45.946 45.100 0.118 0.000 0.696 104 G HN 1.390 nan 8.290 nan 0.000 0.508 105 V N -0.256 119.701 119.914 0.071 0.000 2.453 105 V HA -0.049 4.072 4.120 0.001 0.000 0.252 105 V C 1.627 177.751 176.094 0.050 0.000 1.068 105 V CA 2.621 64.952 62.300 0.051 0.000 1.070 105 V CB -0.570 31.290 31.823 0.062 0.000 0.664 105 V HN 0.880 nan 8.190 nan 0.000 0.461 106 I N -3.442 117.180 120.570 0.087 0.000 3.108 106 I HA 0.922 5.093 4.170 0.001 0.000 0.312 106 I C -0.055 176.080 176.117 0.030 0.000 1.095 106 I CA -0.368 60.971 61.300 0.065 0.000 1.000 106 I CB 1.806 39.874 38.000 0.113 0.000 1.229 106 I HN -0.072 nan 8.210 nan 0.000 0.454 107 G N 0.197 108.894 108.800 -0.172 0.000 2.721 107 G HA2 0.620 4.581 3.960 0.001 0.000 0.296 107 G HA3 0.620 4.581 3.960 0.001 0.000 0.296 107 G C -2.598 171.733 174.900 -0.948 0.000 1.383 107 G CA -0.913 43.829 45.100 -0.596 0.000 0.788 107 G HN 0.475 nan 8.290 nan 0.000 0.500 108 P HA 0.090 nan 4.420 nan 0.000 0.221 108 P C 0.988 178.081 177.300 -0.345 0.000 1.150 108 P CA 1.018 63.663 63.100 -0.758 0.000 0.800 108 P CB 0.130 31.482 31.700 -0.581 0.000 0.787 109 A N 0.138 122.787 122.820 -0.285 0.000 2.520 109 A HA 0.429 4.749 4.320 0.001 0.000 0.245 109 A C 1.522 179.026 177.584 -0.133 0.000 1.072 109 A CA 0.718 52.652 52.037 -0.171 0.000 0.761 109 A CB -1.069 17.847 19.000 -0.140 0.000 1.004 109 A HN 0.383 nan 8.150 nan 0.000 0.499 110 G N 1.335 110.073 108.800 -0.103 0.000 2.234 110 G HA2 -0.193 3.768 3.960 0.001 0.000 0.235 110 G HA3 -0.193 3.768 3.960 0.001 0.000 0.235 110 G C 0.242 175.095 174.900 -0.079 0.000 0.997 110 G CA 0.098 45.149 45.100 -0.081 0.000 0.623 110 G HN 0.802 nan 8.290 nan 0.000 0.514 111 L N 2.033 123.206 121.223 -0.083 0.000 2.461 111 L HA 0.337 4.677 4.340 0.001 0.000 0.272 111 L C -1.397 175.429 176.870 -0.073 0.000 1.197 111 L CA -1.592 53.207 54.840 -0.069 0.000 0.836 111 L CB 0.063 42.095 42.059 -0.044 0.000 1.105 111 L HN -0.001 nan 8.230 nan 0.000 0.477 112 P HA 0.137 nan 4.420 nan 0.000 0.269 112 P C -2.453 174.809 177.300 -0.064 0.000 1.215 112 P CA -1.039 62.012 63.100 -0.081 0.000 0.780 112 P CB -0.259 31.381 31.700 -0.101 0.000 0.898 113 P HA 0.013 nan 4.420 nan 0.000 0.261 113 P C 1.062 178.337 177.300 -0.042 0.000 1.173 113 P CA 1.615 64.687 63.100 -0.045 0.000 0.760 113 P CB -0.077 31.598 31.700 -0.041 0.000 0.783 114 G N 1.841 110.621 108.800 -0.034 0.000 2.268 114 G HA2 -0.223 3.737 3.960 0.001 0.000 0.240 114 G HA3 -0.223 3.737 3.960 0.001 0.000 0.240 114 G C 0.295 175.178 174.900 -0.027 0.000 1.010 114 G CA 0.079 45.163 45.100 -0.027 0.000 0.618 114 G HN 0.607 nan 8.290 nan 0.000 0.516 115 T N 2.304 116.838 114.554 -0.034 0.000 2.814 115 T HA 0.593 4.943 4.350 0.001 0.000 0.297 115 T C 0.707 175.401 174.700 -0.010 0.000 0.956 115 T CA 0.540 62.623 62.100 -0.030 0.000 1.123 115 T CB 1.496 70.343 68.868 -0.035 0.000 0.902 115 T HN 1.293 nan 8.240 nan 0.000 0.528 116 A N 3.414 126.222 122.820 -0.020 0.000 2.371 116 A HA 0.626 4.947 4.320 0.001 0.000 0.257 116 A C -0.560 177.035 177.584 0.018 0.000 1.089 116 A CA -0.447 51.582 52.037 -0.015 0.000 0.794 116 A CB 0.069 19.045 19.000 -0.040 0.000 1.029 116 A HN 0.789 nan 8.150 nan 0.000 0.488 117 F N 2.125 121.997 119.950 -0.130 0.000 2.493 117 F HA 0.722 5.249 4.527 0.001 0.000 0.329 117 F C -0.650 175.055 175.800 -0.159 0.000 1.126 117 F CA -0.863 57.059 58.000 -0.129 0.000 0.937 117 F CB 1.178 40.110 39.000 -0.112 0.000 1.146 117 F HN 0.557 nan 8.300 nan 0.000 0.442 118 I N 3.858 123.957 120.570 -0.784 0.000 2.894 118 I HA 0.572 4.743 4.170 0.001 0.000 0.302 118 I C -1.352 174.333 176.117 -0.720 0.000 1.188 118 I CA -0.221 60.743 61.300 -0.559 0.000 1.014 118 I CB 2.239 40.053 38.000 -0.310 0.000 1.242 118 I HN 0.557 nan 8.210 nan 0.000 0.430 119 S N 2.907 118.366 115.700 -0.402 0.000 2.568 119 S HA 0.510 4.980 4.470 0.001 0.000 0.293 119 S C -0.981 173.520 174.600 -0.163 0.000 1.089 119 S CA -0.580 57.459 58.200 -0.270 0.000 0.945 119 S CB 1.955 65.059 63.200 -0.160 0.000 1.077 119 S HN 0.560 nan 8.310 nan 0.000 0.485 120 S N 1.925 117.486 115.700 -0.232 0.000 2.461 120 S HA 0.278 4.749 4.470 0.001 0.000 0.322 120 S C -0.671 173.618 174.600 -0.519 0.000 1.063 120 S CA -0.492 57.540 58.200 -0.279 0.000 1.120 120 S CB 0.030 63.037 63.200 -0.322 0.000 0.968 120 S HN 0.662 nan 8.310 nan 0.000 0.467 121 H N 2.019 120.808 119.070 -0.469 0.000 2.899 121 H HA 0.182 4.738 4.556 0.001 0.000 0.303 121 H C 0.383 175.464 175.328 -0.412 0.000 1.042 121 H CA 0.443 56.292 56.048 -0.332 0.000 1.479 121 H CB 0.209 29.845 29.762 -0.209 0.000 1.493 121 H HN 0.703 nan 8.280 nan 0.000 0.534 122 H N 4.335 123.142 119.070 -0.439 0.000 2.528 122 H HA 0.207 4.763 4.556 0.001 0.000 0.282 122 H C -0.664 174.069 175.328 -0.992 0.000 1.097 122 H CA -0.232 55.417 56.048 -0.664 0.000 1.121 122 H CB 0.275 29.631 29.762 -0.678 0.000 1.590 122 H HN 0.321 nan 8.280 nan 0.000 0.553 123 F N -0.504 119.113 119.950 -0.554 0.000 2.618 123 F HA 0.217 4.744 4.527 0.001 0.000 0.332 123 F C 1.518 177.193 175.800 -0.208 0.000 1.061 123 F CA -1.015 56.789 58.000 -0.328 0.000 0.974 123 F CB 1.356 40.173 39.000 -0.304 0.000 1.310 123 F HN -0.096 nan 8.300 nan 0.000 0.491 124 T N -3.695 110.934 114.554 0.126 0.000 3.100 124 T HA 0.117 4.468 4.350 0.001 0.000 0.253 124 T C 0.434 175.250 174.700 0.194 0.000 1.118 124 T CA 0.552 62.667 62.100 0.024 0.000 1.058 124 T CB -0.818 67.927 68.868 -0.204 0.000 0.953 124 T HN 0.605 nan 8.240 nan 0.000 0.515 125 T N -0.555 114.187 114.554 0.313 0.000 2.932 125 T HA 0.536 4.886 4.350 0.001 0.000 0.289 125 T C -0.253 174.654 174.700 0.345 0.000 1.039 125 T CA -1.171 61.094 62.100 0.275 0.000 1.024 125 T CB 2.017 71.003 68.868 0.197 0.000 1.090 125 T HN 0.259 nan 8.240 nan 0.000 0.496 126 R N 2.126 122.740 120.500 0.191 0.000 2.537 126 R HA 0.122 4.463 4.340 0.001 0.000 0.281 126 R C -2.047 174.273 176.300 0.033 0.000 0.988 126 R CA -1.027 55.140 56.100 0.111 0.000 1.077 126 R CB -0.089 30.252 30.300 0.068 0.000 0.932 126 R HN 0.459 nan 8.270 nan 0.000 0.409 127 P HA -0.081 nan 4.420 nan 0.000 0.266 127 P C 0.742 178.011 177.300 -0.053 0.000 1.195 127 P CA -0.071 62.883 63.100 -0.243 0.000 0.768 127 P CB 0.742 32.180 31.700 -0.435 0.000 0.838 128 V N 2.751 122.660 119.914 -0.009 0.000 2.324 128 V HA -0.231 3.889 4.120 0.001 0.000 0.250 128 V C 0.875 176.965 176.094 -0.008 0.000 1.060 128 V CA 1.955 64.251 62.300 -0.006 0.000 1.042 128 V CB -1.148 30.675 31.823 -0.001 0.000 0.650 128 V HN 0.649 nan 8.190 nan 0.000 0.450 129 N N 0.146 118.853 118.700 0.012 0.000 2.898 129 N HA 0.257 4.998 4.740 0.001 0.000 0.245 129 N C -2.259 173.259 175.510 0.014 0.000 1.185 129 N CA -1.053 52.014 53.050 0.029 0.000 0.879 129 N CB 1.488 40.060 38.487 0.142 0.000 1.157 129 N HN 0.240 nan 8.380 nan 0.000 0.503 130 P HA -0.058 nan 4.420 nan 0.000 0.225 130 P C 0.141 177.444 177.300 0.004 0.000 1.156 130 P CA 0.518 63.635 63.100 0.027 0.000 0.787 130 P CB 0.387 32.125 31.700 0.063 0.000 0.802 131 V N 0.949 120.831 119.914 -0.054 0.000 2.479 131 V HA 0.351 4.471 4.120 0.001 0.000 0.281 131 V C 1.658 177.574 176.094 -0.297 0.000 1.031 131 V CA 1.143 63.337 62.300 -0.177 0.000 1.038 131 V CB -0.512 31.224 31.823 -0.146 0.000 0.981 131 V HN 0.505 nan 8.190 nan 0.000 0.478 132 G N 3.197 111.534 108.800 -0.772 0.000 2.143 132 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 132 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 132 G C 0.294 175.078 174.900 -0.193 0.000 0.991 132 G CA 0.028 44.565 45.100 -0.939 0.000 0.689 132 G HN 0.875 nan 8.290 nan 0.000 0.522 133 C N 1.755 121.082 119.300 0.045 0.000 2.463 133 C HA 0.858 5.318 4.460 0.001 0.000 0.380 133 C C 1.174 176.236 174.990 0.120 0.000 1.264 133 C CA 0.653 59.680 59.018 0.015 0.000 2.161 133 C CB 0.348 27.979 27.740 -0.182 0.000 2.515 133 C HN 1.000 nan 8.230 nan 0.000 0.565 134 T N 2.601 117.073 114.554 -0.137 0.000 2.908 134 T HA 0.669 5.020 4.350 0.001 0.000 0.290 134 T C -1.285 173.180 174.700 -0.392 0.000 1.034 134 T CA -0.418 61.616 62.100 -0.110 0.000 1.010 134 T CB 1.220 70.145 68.868 0.095 0.000 1.068 134 T HN 0.626 nan 8.240 nan 0.000 0.481 135 Y N 0.351 120.697 120.300 0.077 0.000 2.446 135 Y HA 0.452 5.003 4.550 0.001 0.000 0.345 135 Y C 1.624 177.550 175.900 0.043 0.000 0.984 135 Y CA -0.929 57.215 58.100 0.074 0.000 1.058 135 Y CB 2.459 40.959 38.460 0.066 0.000 1.220 135 Y HN 0.868 nan 8.280 nan 0.000 0.455 136 S N -0.552 115.252 115.700 0.173 0.000 2.489 136 S HA 0.081 4.552 4.470 0.001 0.000 0.228 136 S C 0.375 175.022 174.600 0.078 0.000 0.995 136 S CA 0.469 58.733 58.200 0.108 0.000 0.934 136 S CB -0.224 63.033 63.200 0.096 0.000 0.771 136 S HN 0.557 nan 8.310 nan 0.000 0.522 137 S N -0.316 115.445 115.700 0.101 0.000 2.579 137 S HA 0.561 5.031 4.470 0.001 0.000 0.272 137 S C 0.205 174.833 174.600 0.047 0.000 1.141 137 S CA -1.143 57.089 58.200 0.053 0.000 0.843 137 S CB 1.634 64.840 63.200 0.011 0.000 1.122 137 S HN 0.106 nan 8.310 nan 0.000 0.468 138 R N 0.668 121.180 120.500 0.020 0.000 2.105 138 R HA -0.102 4.239 4.340 0.001 0.000 0.239 138 R C 2.431 178.723 176.300 -0.013 0.000 1.135 138 R CA 1.698 57.795 56.100 -0.005 0.000 0.967 138 R CB -0.871 29.429 30.300 0.000 0.000 0.861 138 R HN 0.810 nan 8.270 nan 0.000 0.442 139 A N 0.952 123.766 122.820 -0.010 0.000 1.877 139 A HA -0.244 4.076 4.320 0.001 0.000 0.216 139 A C 2.128 179.686 177.584 -0.043 0.000 1.186 139 A CA 1.393 53.415 52.037 -0.025 0.000 0.620 139 A CB -0.543 18.404 19.000 -0.089 0.000 0.822 139 A HN 0.379 nan 8.150 nan 0.000 0.443 140 Q N -0.508 119.264 119.800 -0.047 0.000 2.050 140 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 140 Q C 2.385 178.352 176.000 -0.055 0.000 0.980 140 Q CA 1.720 57.523 55.803 0.000 0.000 0.840 140 Q CB -0.222 28.570 28.738 0.090 0.000 0.898 140 Q HN 0.673 nan 8.270 nan 0.000 0.424 141 R N -0.215 120.161 120.500 -0.207 0.000 2.083 141 R HA -0.185 4.156 4.340 0.001 0.000 0.237 141 R C 2.158 178.222 176.300 -0.394 0.000 1.137 141 R CA 1.498 57.172 56.100 -0.710 0.000 0.951 141 R CB -0.386 29.594 30.300 -0.533 0.000 0.851 141 R HN 0.338 nan 8.270 nan 0.000 0.434 142 A N 0.296 123.032 122.820 -0.140 0.000 1.902 142 A HA -0.178 4.142 4.320 0.001 0.000 0.217 142 A C 1.929 179.508 177.584 -0.009 0.000 1.181 142 A CA 1.474 53.481 52.037 -0.050 0.000 0.623 142 A CB -0.857 18.158 19.000 0.023 0.000 0.818 142 A HN 0.524 nan 8.150 nan 0.000 0.443 143 H N -1.710 117.310 119.070 -0.082 0.000 2.462 143 H HA -0.086 4.470 4.556 0.001 0.000 0.292 143 H C 1.714 177.030 175.328 -0.019 0.000 1.049 143 H CA 1.274 57.298 56.048 -0.039 0.000 1.334 143 H CB 0.044 29.787 29.762 -0.032 0.000 1.404 143 H HN 0.545 nan 8.280 nan 0.000 0.544 144 C N -0.075 119.266 119.300 0.068 0.000 2.618 144 C HA 0.186 4.646 4.460 0.001 0.000 0.264 144 C C 1.835 176.821 174.990 -0.006 0.000 1.334 144 C CA 0.660 59.717 59.018 0.065 0.000 1.731 144 C CB -0.532 27.309 27.740 0.168 0.000 1.852 144 C HN 0.832 nan 8.230 nan 0.000 0.566 145 G N 0.636 109.396 108.800 -0.065 0.000 2.147 145 G HA2 -0.100 3.860 3.960 0.001 0.000 0.244 145 G HA3 -0.100 3.860 3.960 0.001 0.000 0.244 145 G C 0.332 175.196 174.900 -0.060 0.000 1.005 145 G CA 0.060 45.128 45.100 -0.053 0.000 0.713 145 G HN 0.819 nan 8.290 nan 0.000 0.515 146 G N 0.130 108.818 108.800 -0.187 0.000 2.398 146 G HA2 0.627 4.587 3.960 0.001 0.000 0.246 146 G HA3 0.627 4.587 3.960 0.001 0.000 0.246 146 G C 0.898 175.764 174.900 -0.057 0.000 1.289 146 G CA 0.593 45.611 45.100 -0.135 0.000 0.869 146 G HN 1.187 nan 8.290 nan 0.000 0.543 147 G N 0.778 109.612 108.800 0.056 0.000 2.634 147 G HA2 0.286 4.247 3.960 0.001 0.000 0.255 147 G HA3 0.286 4.247 3.960 0.001 0.000 0.255 147 G C 0.468 175.381 174.900 0.020 0.000 1.205 147 G CA -0.304 44.823 45.100 0.045 0.000 0.884 147 G HN 0.462 nan 8.290 nan 0.000 0.549 148 D N -0.725 119.677 120.400 0.003 0.000 2.310 148 D HA -0.055 4.585 4.640 0.001 0.000 0.212 148 D C 1.395 177.673 176.300 -0.037 0.000 0.965 148 D CA 0.740 54.728 54.000 -0.020 0.000 0.879 148 D CB 0.212 41.000 40.800 -0.019 0.000 0.921 148 D HN 0.381 nan 8.370 nan 0.000 0.510 149 D N -0.329 120.061 120.400 -0.018 0.000 2.340 149 D HA 0.128 4.769 4.640 0.001 0.000 0.220 149 D C -0.100 176.057 176.300 -0.240 0.000 1.039 149 D CA -0.014 53.944 54.000 -0.070 0.000 0.866 149 D CB 0.042 40.855 40.800 0.022 0.000 0.913 149 D HN 0.015 nan 8.370 nan 0.000 0.523 150 A N 1.294 124.027 122.820 -0.145 0.000 2.354 150 A HA 0.460 4.780 4.320 0.001 0.000 0.281 150 A C -2.299 175.149 177.584 -0.227 0.000 1.174 150 A CA -1.111 50.780 52.037 -0.243 0.000 0.828 150 A CB 0.280 19.472 19.000 0.321 0.000 1.099 150 A HN 0.014 nan 8.150 nan 0.000 0.516 151 P HA 0.230 nan 4.420 nan 0.000 0.269 151 P C -0.702 176.553 177.300 -0.074 0.000 1.209 151 P CA -0.059 62.866 63.100 -0.292 0.000 0.776 151 P CB 0.747 32.210 31.700 -0.396 0.000 0.876 152 V N 4.866 124.743 119.914 -0.062 0.000 2.378 152 V HA 0.399 4.519 4.120 0.001 0.000 0.288 152 V C 0.112 176.175 176.094 -0.051 0.000 1.016 152 V CA -0.207 62.100 62.300 0.011 0.000 0.840 152 V CB 0.781 32.622 31.823 0.029 0.000 0.994 152 V HN 0.381 nan 8.190 nan 0.000 0.431 153 I N 8.012 128.548 120.570 -0.056 0.000 2.468 153 I HA 0.417 4.587 4.170 0.001 0.000 0.285 153 I C -2.291 173.833 176.117 0.010 0.000 1.039 153 I CA -1.772 59.457 61.300 -0.118 0.000 1.074 153 I CB 2.851 40.587 38.000 -0.440 0.000 1.228 153 I HN 0.440 nan 8.210 nan 0.000 0.436 154 P HA 0.251 nan 4.420 nan 0.000 0.275 154 P C -0.184 177.155 177.300 0.066 0.000 1.266 154 P CA -0.320 62.809 63.100 0.049 0.000 0.793 154 P CB 1.132 32.876 31.700 0.073 0.000 1.074 155 I N 2.166 122.709 120.570 -0.045 0.000 2.618 155 I HA 0.059 4.230 4.170 0.001 0.000 0.284 155 I C -1.573 174.560 176.117 0.027 0.000 1.146 155 I CA -1.440 59.861 61.300 0.001 0.000 1.425 155 I CB 0.345 38.285 38.000 -0.100 0.000 1.383 155 I HN 0.247 nan 8.210 nan 0.000 0.562 156 P HA 0.223 nan 4.420 nan 0.000 0.279 156 P C -1.035 176.368 177.300 0.172 0.000 1.252 156 P CA -0.301 62.928 63.100 0.214 0.000 0.811 156 P CB 2.214 34.070 31.700 0.260 0.000 1.035 157 V N 1.512 121.550 119.914 0.207 0.000 2.668 157 V HA 0.280 4.400 4.120 0.001 0.000 0.304 157 V C -1.368 174.832 176.094 0.176 0.000 1.071 157 V CA -0.642 61.743 62.300 0.142 0.000 0.894 157 V CB 1.777 33.590 31.823 -0.017 0.000 1.008 157 V HN 0.531 nan 8.190 nan 0.000 0.425 158 D N 7.801 128.271 120.400 0.116 0.000 2.347 158 D HA 0.460 5.101 4.640 0.001 0.000 0.235 158 D C -1.739 174.573 176.300 0.020 0.000 1.149 158 D CA -2.152 51.702 54.000 -0.243 0.000 0.850 158 D CB 2.295 42.785 40.800 -0.517 0.000 1.061 158 D HN 0.277 nan 8.370 nan 0.000 0.487 159 P HA -0.125 nan 4.420 nan 0.000 0.217 159 P C 1.030 178.383 177.300 0.088 0.000 1.148 159 P CA 1.248 64.418 63.100 0.117 0.000 0.828 159 P CB 0.161 31.912 31.700 0.085 0.000 0.783 160 A N -0.052 122.763 122.820 -0.008 0.000 2.024 160 A HA -0.202 4.118 4.320 0.001 0.000 0.220 160 A C 2.110 179.662 177.584 -0.052 0.000 1.164 160 A CA 1.312 53.336 52.037 -0.022 0.000 0.643 160 A CB -0.828 18.149 19.000 -0.039 0.000 0.806 160 A HN 0.076 nan 8.150 nan 0.000 0.451 161 R N -1.844 118.601 120.500 -0.092 0.000 2.299 161 R HA 0.112 4.452 4.340 0.001 0.000 0.197 161 R C -0.495 175.392 176.300 -0.689 0.000 0.971 161 R CA 0.341 56.249 56.100 -0.320 0.000 1.030 161 R CB -0.175 29.907 30.300 -0.364 0.000 0.932 161 R HN 0.638 nan 8.270 nan 0.000 0.477 162 Y N -0.233 120.022 120.300 -0.075 0.000 2.659 162 Y HA 0.372 4.922 4.550 0.001 0.000 0.333 162 Y C 0.649 176.520 175.900 -0.049 0.000 1.064 162 Y CA -1.276 56.772 58.100 -0.087 0.000 1.141 162 Y CB 0.671 39.066 38.460 -0.108 0.000 1.316 162 Y HN -0.369 nan 8.280 nan 0.000 0.509 163 R N 1.151 121.721 120.500 0.117 0.000 2.537 163 R HA 0.223 4.563 4.340 0.001 0.000 0.280 163 R C -0.097 176.239 176.300 0.059 0.000 1.058 163 R CA -0.221 55.916 56.100 0.061 0.000 1.057 163 R CB 0.488 30.816 30.300 0.047 0.000 0.973 163 R HN 0.847 nan 8.270 nan 0.000 0.438 164 S N 0.699 116.421 115.700 0.038 0.000 2.713 164 S HA 0.436 4.907 4.470 0.001 0.000 0.283 164 S C 1.287 175.898 174.600 0.017 0.000 1.161 164 S CA -0.318 57.899 58.200 0.029 0.000 0.999 164 S CB 1.671 64.885 63.200 0.024 0.000 1.039 164 S HN 0.572 nan 8.310 nan 0.000 0.548 165 A N 1.236 124.062 122.820 0.010 0.000 1.892 165 A HA 0.047 4.368 4.320 0.001 0.000 0.218 165 A C 2.355 179.942 177.584 0.005 0.000 1.188 165 A CA 2.088 54.127 52.037 0.003 0.000 0.631 165 A CB -1.760 17.240 19.000 -0.001 0.000 0.822 165 A HN 1.427 nan 8.150 nan 0.000 0.447 166 A N -0.425 122.400 122.820 0.007 0.000 2.019 166 A HA -0.167 4.154 4.320 0.001 0.000 0.219 166 A C 1.656 179.245 177.584 0.009 0.000 1.164 166 A CA 1.719 53.760 52.037 0.007 0.000 0.644 166 A CB -0.531 18.473 19.000 0.008 0.000 0.805 166 A HN 0.494 nan 8.150 nan 0.000 0.449 167 D N -0.744 119.662 120.400 0.011 0.000 2.263 167 D HA -0.103 4.537 4.640 0.001 0.000 0.208 167 D C 0.352 176.660 176.300 0.012 0.000 0.971 167 D CA 0.942 54.949 54.000 0.012 0.000 0.867 167 D CB -0.258 40.551 40.800 0.016 0.000 0.929 167 D HN 0.596 nan 8.370 nan 0.000 0.492 168 Q N -0.667 119.139 119.800 0.010 0.000 2.468 168 Q HA -0.169 4.172 4.340 0.001 0.000 0.289 168 Q C -0.763 175.244 176.000 0.012 0.000 1.299 168 Q CA -0.206 55.602 55.803 0.008 0.000 0.838 168 Q CB -1.479 27.264 28.738 0.008 0.000 1.195 168 Q HN 0.107 nan 8.270 nan 0.000 0.456 169 V N 0.976 120.899 119.914 0.014 0.000 2.485 169 V HA 0.221 4.341 4.120 0.001 0.000 0.287 169 V C 1.008 177.111 176.094 0.015 0.000 1.022 169 V CA 0.688 63.000 62.300 0.021 0.000 1.067 169 V CB 0.872 32.711 31.823 0.027 0.000 0.967 169 V HN 0.437 nan 8.190 nan 0.000 0.479 170 A N 7.081 129.914 122.820 0.020 0.000 2.511 170 A HA 0.298 4.619 4.320 0.001 0.000 0.242 170 A C 0.478 178.067 177.584 0.007 0.000 1.069 170 A CA -0.275 51.771 52.037 0.015 0.000 0.763 170 A CB 0.059 19.073 19.000 0.023 0.000 1.001 170 A HN 0.690 nan 8.150 nan 0.000 0.498 171 K N 2.200 122.594 120.400 -0.009 0.000 2.270 171 K HA 0.302 4.623 4.320 0.001 0.000 0.276 171 K C 0.278 176.853 176.600 -0.041 0.000 1.023 171 K CA 0.221 56.486 56.287 -0.035 0.000 0.955 171 K CB 0.742 33.230 32.500 -0.021 0.000 0.975 171 K HN 0.842 nan 8.250 nan 0.000 0.471 172 E N 0.777 120.902 120.200 -0.125 0.000 2.404 172 E HA 0.209 4.560 4.350 0.001 0.000 0.264 172 E C -0.184 176.298 176.600 -0.197 0.000 0.946 172 E CA -0.799 55.533 56.400 -0.114 0.000 0.806 172 E CB 1.039 30.735 29.700 -0.007 0.000 1.334 172 E HN 0.338 nan 8.360 nan 0.000 0.429 173 D N 0.100 120.438 120.400 -0.104 0.000 2.354 173 D HA 0.068 4.708 4.640 0.001 0.000 0.209 173 D C 0.421 176.657 176.300 -0.107 0.000 1.015 173 D CA 0.336 54.256 54.000 -0.133 0.000 0.867 173 D CB 0.104 40.862 40.800 -0.070 0.000 0.933 173 D HN 0.218 nan 8.370 nan 0.000 0.520 174 F N 0.531 120.495 119.950 0.024 0.000 2.406 174 F HA 0.415 4.943 4.527 0.001 0.000 0.327 174 F C 0.154 176.005 175.800 0.085 0.000 1.153 174 F CA -1.059 56.963 58.000 0.037 0.000 1.218 174 F CB 0.371 39.394 39.000 0.038 0.000 1.215 174 F HN -0.359 nan 8.300 nan 0.000 0.570 175 L N 2.333 123.736 121.223 0.301 0.000 2.375 175 L HA 0.557 4.897 4.340 0.001 0.000 0.268 175 L C -0.792 176.304 176.870 0.376 0.000 1.058 175 L CA -1.222 53.765 54.840 0.245 0.000 0.803 175 L CB 1.656 43.839 42.059 0.206 0.000 1.212 175 L HN 0.703 nan 8.230 nan 0.000 0.451 176 L N 1.398 122.789 121.223 0.280 0.000 2.381 176 L HA 0.532 4.873 4.340 0.001 0.000 0.274 176 L C -1.044 175.965 176.870 0.231 0.000 0.988 176 L CA -0.023 54.997 54.840 0.299 0.000 0.824 176 L CB 1.614 43.854 42.059 0.303 0.000 1.263 176 L HN 0.389 nan 8.230 nan 0.000 0.410 180 R N -0.338 120.062 120.500 -0.165 0.000 2.489 180 R HA 0.288 4.629 4.340 0.001 0.000 0.287 180 R C 0.025 176.377 176.300 0.086 0.000 1.053 180 R CA -0.232 55.723 56.100 -0.242 0.000 1.036 180 R CB 1.112 31.181 30.300 -0.385 0.000 0.966 180 R HN 0.205 nan 8.270 nan 0.000 0.432 181 V N 3.676 123.656 119.914 0.110 0.000 2.242 181 V HA 0.038 4.158 4.120 0.001 0.000 0.242 181 V C -0.083 176.154 176.094 0.239 0.000 1.240 181 V CA 0.460 62.880 62.300 0.200 0.000 1.211 181 V CB -0.196 31.739 31.823 0.186 0.000 1.338 181 V HN 0.687 nan 8.190 nan 0.000 0.499 182 S N 5.181 120.953 115.700 0.120 0.000 2.549 182 S HA 0.501 4.971 4.470 0.001 0.000 0.280 182 S C -1.971 172.370 174.600 -0.433 0.000 1.109 182 S CA -0.985 57.111 58.200 -0.174 0.000 0.905 182 S CB 2.508 65.546 63.200 -0.269 0.000 1.081 182 S HN 0.294 nan 8.310 nan 0.000 0.477 183 P HA -0.190 nan 4.420 nan 0.000 0.215 183 P C 1.452 178.558 177.300 -0.325 0.000 1.153 183 P CA 1.268 63.899 63.100 -0.782 0.000 0.853 183 P CB -0.230 31.026 31.700 -0.739 0.000 0.788 184 H N -0.874 117.982 119.070 -0.356 0.000 2.521 184 H HA 0.068 4.624 4.556 0.001 0.000 0.286 184 H C 1.009 176.158 175.328 -0.298 0.000 1.034 184 H CA 0.901 56.725 56.048 -0.372 0.000 1.278 184 H CB -0.440 28.909 29.762 -0.689 0.000 1.386 184 H HN 0.041 nan 8.280 nan 0.000 0.567 185 K N 0.598 120.595 120.400 -0.672 0.000 2.459 185 K HA 0.079 4.400 4.320 0.001 0.000 0.193 185 K C 1.110 177.809 176.600 0.165 0.000 1.030 185 K CA 0.606 56.764 56.287 -0.214 0.000 1.026 185 K CB -0.035 32.389 32.500 -0.127 0.000 0.809 185 K HN 0.618 nan 8.250 nan 0.000 0.504 186 G N 1.199 110.062 108.800 0.104 0.000 2.198 186 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 186 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 186 G C 0.995 175.957 174.900 0.104 0.000 1.042 186 G CA 0.538 45.744 45.100 0.177 0.000 0.791 186 G HN 0.362 nan 8.290 nan 0.000 0.502 187 A N -0.699 122.078 122.820 -0.072 0.000 1.933 187 A HA 0.173 4.494 4.320 0.001 0.000 0.218 187 A C 2.385 179.745 177.584 -0.372 0.000 1.175 187 A CA 2.170 53.795 52.037 -0.686 0.000 0.628 187 A CB -0.193 18.332 19.000 -0.791 0.000 0.814 187 A HN 1.389 nan 8.150 nan 0.000 0.444 188 L N -0.217 120.941 121.223 -0.108 0.000 2.046 188 L HA -0.135 4.205 4.340 0.001 0.000 0.208 188 L C 2.114 178.967 176.870 -0.028 0.000 1.077 188 L CA 2.511 57.306 54.840 -0.073 0.000 0.747 188 L CB -0.482 41.633 42.059 0.093 0.000 0.896 188 L HN 0.388 nan 8.230 nan 0.000 0.432 189 E N -0.083 120.167 120.200 0.083 0.000 2.106 189 E HA -0.105 4.245 4.350 0.001 0.000 0.192 189 E C 2.232 178.939 176.600 0.177 0.000 0.984 189 E CA 1.260 57.780 56.400 0.199 0.000 0.806 189 E CB -0.530 29.338 29.700 0.281 0.000 0.750 189 E HN 0.611 nan 8.360 nan 0.000 0.458 190 A N 1.060 123.919 122.820 0.064 0.000 1.908 190 A HA -0.134 4.186 4.320 0.001 0.000 0.218 190 A C 2.362 179.922 177.584 -0.041 0.000 1.181 190 A CA 1.916 53.980 52.037 0.045 0.000 0.627 190 A CB -0.856 18.197 19.000 0.089 0.000 0.818 190 A HN 0.295 nan 8.150 nan 0.000 0.445 191 A N -0.160 122.538 122.820 -0.202 0.000 1.877 191 A HA 0.176 4.497 4.320 0.001 0.000 0.216 191 A C 2.529 179.737 177.584 -0.627 0.000 1.186 191 A CA 2.087 53.909 52.037 -0.357 0.000 0.620 191 A CB -1.083 17.681 19.000 -0.393 0.000 0.822 191 A HN 1.085 nan 8.150 nan 0.000 0.443 192 A N -1.220 121.146 122.820 -0.756 0.000 1.908 192 A HA -0.091 4.229 4.320 0.001 0.000 0.218 192 A C 2.078 179.672 177.584 0.017 0.000 1.181 192 A CA 1.688 53.420 52.037 -0.508 0.000 0.627 192 A CB -0.734 18.241 19.000 -0.042 0.000 0.818 192 A HN 0.673 nan 8.150 nan 0.000 0.445 193 F N 0.812 120.681 119.950 -0.135 0.000 2.102 193 F HA -0.037 4.490 4.527 0.001 0.000 0.298 193 F C 2.571 178.229 175.800 -0.236 0.000 1.105 193 F CA 1.312 59.040 58.000 -0.453 0.000 1.239 193 F CB -0.430 38.081 39.000 -0.815 0.000 0.991 193 F HN 0.253 nan 8.300 nan 0.000 0.474 194 A N -0.227 122.562 122.820 -0.051 0.000 1.908 194 A HA -0.313 4.007 4.320 0.001 0.000 0.218 194 A C 2.386 179.899 177.584 -0.119 0.000 1.181 194 A CA 2.029 54.026 52.037 -0.066 0.000 0.627 194 A CB -1.585 17.430 19.000 0.025 0.000 0.818 194 A HN 0.716 nan 8.150 nan 0.000 0.445 195 H N 0.003 118.968 119.070 -0.174 0.000 2.353 195 H HA -0.044 4.512 4.556 0.001 0.000 0.300 195 H C 2.196 177.465 175.328 -0.099 0.000 1.090 195 H CA 1.669 57.666 56.048 -0.085 0.000 1.327 195 H CB -0.246 29.529 29.762 0.020 0.000 1.383 195 H HN 0.398 nan 8.280 nan 0.000 0.508 196 A N 0.475 123.154 122.820 -0.236 0.000 1.972 196 A HA -0.154 4.166 4.320 0.001 0.000 0.219 196 A C 2.752 180.118 177.584 -0.363 0.000 1.169 196 A CA 1.397 53.263 52.037 -0.286 0.000 0.635 196 A CB -1.096 17.786 19.000 -0.196 0.000 0.810 196 A HN 0.626 nan 8.150 nan 0.000 0.446 197 C N -1.419 117.615 119.300 -0.444 0.000 2.500 197 C HA 0.391 4.851 4.460 0.001 0.000 0.273 197 C C 1.973 176.827 174.990 -0.227 0.000 1.428 197 C CA 0.190 59.001 59.018 -0.346 0.000 1.766 197 C CB -1.243 26.280 27.740 -0.362 0.000 1.817 197 C HN 1.110 nan 8.230 nan 0.000 0.543 198 G N 1.172 109.836 108.800 -0.227 0.000 2.198 198 G HA2 -0.241 3.719 3.960 0.001 0.000 0.257 198 G HA3 -0.241 3.719 3.960 0.001 0.000 0.257 198 G C -0.065 174.774 174.900 -0.102 0.000 1.042 198 G CA -0.034 44.970 45.100 -0.161 0.000 0.791 198 G HN 0.622 nan 8.290 nan 0.000 0.502 199 R N -0.722 119.725 120.500 -0.088 0.000 2.778 199 R HA 0.568 4.908 4.340 0.001 0.000 0.277 199 R C 0.366 176.678 176.300 0.020 0.000 0.977 199 R CA -1.134 54.944 56.100 -0.037 0.000 0.950 199 R CB 0.955 31.228 30.300 -0.045 0.000 1.165 199 R HN 0.067 nan 8.270 nan 0.000 0.474 200 R N 1.395 121.931 120.500 0.060 0.000 2.594 200 R HA 0.167 4.507 4.340 0.001 0.000 0.272 200 R C -0.495 175.882 176.300 0.129 0.000 1.074 200 R CA -0.482 55.671 56.100 0.088 0.000 1.105 200 R CB 0.336 30.699 30.300 0.104 0.000 1.008 200 R HN 0.269 nan 8.270 nan 0.000 0.472 201 L N 3.065 124.342 121.223 0.090 0.000 2.319 201 L HA 0.286 4.626 4.340 0.001 0.000 0.281 201 L C -0.829 176.080 176.870 0.065 0.000 1.005 201 L CA -0.592 54.312 54.840 0.107 0.000 0.828 201 L CB 1.836 43.927 42.059 0.055 0.000 1.227 201 L HN 0.248 nan 8.230 nan 0.000 0.415 202 V N 6.197 126.160 119.914 0.081 0.000 2.488 202 V HA 0.206 4.326 4.120 0.001 0.000 0.277 202 V C -0.014 176.136 176.094 0.093 0.000 1.046 202 V CA -0.279 62.011 62.300 -0.016 0.000 0.986 202 V CB 1.219 32.910 31.823 -0.220 0.000 0.989 202 V HN 0.561 nan 8.190 nan 0.000 0.475 203 L N 5.722 126.992 121.223 0.078 0.000 2.297 203 L HA 0.660 5.001 4.340 0.001 0.000 0.277 203 L C 0.387 177.360 176.870 0.172 0.000 1.040 203 L CA 0.039 54.973 54.840 0.156 0.000 0.867 203 L CB 0.829 42.912 42.059 0.040 0.000 1.244 203 L HN 0.729 nan 8.230 nan 0.000 0.433 204 A N 3.300 126.242 122.820 0.203 0.000 2.256 204 A HA 0.900 5.221 4.320 0.001 0.000 0.317 204 A C 0.226 177.888 177.584 0.130 0.000 1.318 204 A CA 0.303 52.416 52.037 0.127 0.000 0.894 204 A CB 0.288 19.339 19.000 0.085 0.000 1.165 204 A HN 0.847 nan 8.150 nan 0.000 0.525 205 G N 2.368 111.226 108.800 0.096 0.000 2.339 205 G HA2 0.452 4.413 3.960 0.001 0.000 0.302 205 G HA3 0.452 4.413 3.960 0.001 0.000 0.302 205 G C -3.612 171.255 174.900 -0.055 0.000 1.425 205 G CA -0.725 44.388 45.100 0.022 0.000 0.899 205 G HN 0.456 nan 8.290 nan 0.000 0.619 206 P HA 0.454 nan 4.420 nan 0.000 0.271 206 P C -0.256 176.898 177.300 -0.242 0.000 1.216 206 P CA 0.123 63.023 63.100 -0.334 0.000 0.771 206 P CB 1.459 32.660 31.700 -0.832 0.000 0.864 207 A N 3.726 126.535 122.820 -0.020 0.000 2.511 207 A HA 0.370 4.690 4.320 0.001 0.000 0.340 207 A C -0.505 177.241 177.584 0.270 0.000 1.396 207 A CA -0.565 51.524 52.037 0.087 0.000 0.887 207 A CB -0.327 18.701 19.000 0.047 0.000 1.145 207 A HN 0.464 nan 8.150 nan 0.000 0.497 208 W N 0.844 122.131 121.300 -0.022 0.000 3.151 208 W HA 0.320 4.981 4.660 0.001 0.000 0.424 208 W C -0.045 176.482 176.519 0.012 0.000 1.012 208 W CA -0.622 56.710 57.345 -0.022 0.000 2.018 208 W CB -0.136 29.312 29.460 -0.020 0.000 1.087 208 W HN 0.632 nan 8.180 nan 0.000 0.740 209 E N 1.287 121.637 120.200 0.249 0.000 2.731 209 E HA 0.094 4.444 4.350 0.001 0.000 0.248 209 E C -1.763 174.979 176.600 0.237 0.000 1.084 209 E CA -1.419 55.108 56.400 0.212 0.000 0.776 209 E CB 2.038 31.861 29.700 0.205 0.000 1.404 209 E HN -0.178 nan 8.360 nan 0.000 0.395 210 P HA -0.127 nan 4.420 nan 0.000 0.217 210 P C 0.728 178.146 177.300 0.197 0.000 1.151 210 P CA 1.077 64.261 63.100 0.141 0.000 0.828 210 P CB 0.541 32.270 31.700 0.048 0.000 0.788 211 E N -1.264 119.032 120.200 0.160 0.000 2.152 211 E HA -0.157 4.194 4.350 0.001 0.000 0.192 211 E C 2.042 178.751 176.600 0.181 0.000 0.983 211 E CA 0.730 57.214 56.400 0.138 0.000 0.818 211 E CB -0.948 28.811 29.700 0.098 0.000 0.758 211 E HN 0.264 nan 8.360 nan 0.000 0.467 212 Y N 0.102 120.449 120.300 0.078 0.000 2.163 212 Y HA -0.187 4.363 4.550 0.001 0.000 0.288 212 Y C 1.882 177.820 175.900 0.063 0.000 1.136 212 Y CA 1.174 59.306 58.100 0.053 0.000 1.147 212 Y CB -0.530 37.954 38.460 0.040 0.000 0.987 212 Y HN 0.092 nan 8.280 nan 0.000 0.509 213 F N 1.390 121.299 119.950 -0.068 0.000 2.063 213 F HA -0.328 4.200 4.527 0.001 0.000 0.298 213 F C 2.049 177.764 175.800 -0.142 0.000 1.109 213 F CA 2.489 60.396 58.000 -0.155 0.000 1.212 213 F CB -0.500 38.481 39.000 -0.031 0.000 0.973 213 F HN 0.083 nan 8.300 nan 0.000 0.480 214 D N -0.026 120.446 120.400 0.119 0.000 2.178 214 D HA -0.204 4.436 4.640 0.001 0.000 0.201 214 D C 2.168 178.406 176.300 -0.104 0.000 0.980 214 D CA 1.419 55.431 54.000 0.021 0.000 0.842 214 D CB -0.510 40.347 40.800 0.096 0.000 0.948 214 D HN 0.570 nan 8.370 nan 0.000 0.472 215 E N 0.393 120.531 120.200 -0.105 0.000 2.106 215 E HA -0.133 4.217 4.350 0.001 0.000 0.192 215 E C 2.233 178.707 176.600 -0.209 0.000 0.984 215 E CA 0.494 56.821 56.400 -0.122 0.000 0.806 215 E CB -0.038 29.637 29.700 -0.041 0.000 0.750 215 E HN 0.242 nan 8.360 nan 0.000 0.458 216 I N 1.206 121.575 120.570 -0.336 0.000 2.163 216 I HA -0.281 3.890 4.170 0.001 0.000 0.243 216 I C 2.808 178.763 176.117 -0.269 0.000 1.085 216 I CA 1.819 62.925 61.300 -0.323 0.000 1.347 216 I CB -0.571 37.100 38.000 -0.548 0.000 1.044 216 I HN 0.311 nan 8.210 nan 0.000 0.408 217 T N -1.522 112.817 114.554 -0.360 0.000 2.896 217 T HA -0.140 4.210 4.350 0.001 0.000 0.263 217 T C 2.014 176.599 174.700 -0.193 0.000 1.050 217 T CA 0.637 62.569 62.100 -0.281 0.000 1.140 217 T CB -0.316 68.368 68.868 -0.307 0.000 0.877 217 T HN 0.228 nan 8.240 nan 0.000 0.457 218 R N 0.936 121.326 120.500 -0.185 0.000 2.080 218 R HA 0.009 4.350 4.340 0.001 0.000 0.236 218 R C 2.858 179.014 176.300 -0.241 0.000 1.137 218 R CA 1.501 57.501 56.100 -0.167 0.000 0.943 218 R CB -0.093 30.126 30.300 -0.134 0.000 0.846 218 R HN 0.382 nan 8.270 nan 0.000 0.431 219 R N -1.799 118.498 120.500 -0.339 0.000 2.119 219 R HA -0.057 4.283 4.340 0.001 0.000 0.222 219 R C 0.430 176.202 176.300 -0.880 0.000 1.088 219 R CA 1.008 56.723 56.100 -0.642 0.000 0.984 219 R CB 0.323 30.145 30.300 -0.797 0.000 0.884 219 R HN 0.283 nan 8.270 nan 0.000 0.447 220 Y N -1.530 118.656 120.300 -0.190 0.000 2.712 220 Y HA 0.299 4.849 4.550 0.001 0.000 0.250 220 Y C 1.365 177.180 175.900 -0.142 0.000 1.101 220 Y CA -0.587 57.404 58.100 -0.183 0.000 1.118 220 Y CB 0.642 39.001 38.460 -0.168 0.000 1.203 220 Y HN 0.020 nan 8.280 nan 0.000 0.587 221 G N 0.322 109.086 108.800 -0.060 0.000 2.422 221 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 221 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 221 G C 1.833 176.721 174.900 -0.019 0.000 1.146 221 G CA 1.419 46.482 45.100 -0.062 0.000 0.769 221 G HN 0.455 nan 8.290 nan 0.000 0.547 222 S N -0.409 115.294 115.700 0.005 0.000 2.481 222 S HA -0.018 4.452 4.470 0.001 0.000 0.231 222 S C 2.079 176.713 174.600 0.056 0.000 0.996 222 S CA 1.793 60.011 58.200 0.030 0.000 0.942 222 S CB -0.241 62.984 63.200 0.042 0.000 0.768 222 S HN 0.223 nan 8.310 nan 0.000 0.520 223 T N 1.970 116.573 114.554 0.082 0.000 2.983 223 T HA 0.206 4.557 4.350 0.001 0.000 0.250 223 T C 0.744 175.464 174.700 0.033 0.000 1.037 223 T CA 0.737 62.886 62.100 0.083 0.000 1.142 223 T CB -0.148 68.799 68.868 0.132 0.000 0.876 223 T HN 0.541 nan 8.240 nan 0.000 0.455 224 V N 1.259 121.175 119.914 0.003 0.000 2.546 224 V HA 0.497 4.618 4.120 0.001 0.000 0.284 224 V C -0.277 175.795 176.094 -0.037 0.000 1.050 224 V CA -0.810 61.466 62.300 -0.040 0.000 0.981 224 V CB 1.267 33.023 31.823 -0.111 0.000 0.990 224 V HN 0.303 nan 8.190 nan 0.000 0.474 225 E N 5.992 126.174 120.200 -0.031 0.000 2.376 225 E HA 0.461 4.811 4.350 0.001 0.000 0.236 225 E C -2.765 173.830 176.600 -0.008 0.000 0.962 225 E CA -2.218 54.166 56.400 -0.028 0.000 0.768 225 E CB 1.547 31.214 29.700 -0.054 0.000 1.236 225 E HN 0.698 nan 8.360 nan 0.000 0.431 226 P HA 0.150 nan 4.420 nan 0.000 0.286 226 P C 0.285 177.650 177.300 0.107 0.000 1.269 226 P CA -0.075 63.092 63.100 0.111 0.000 0.787 226 P CB 0.606 32.466 31.700 0.267 0.000 0.920 227 I N -0.706 119.915 120.570 0.085 0.000 4.240 227 I HA 0.475 4.645 4.170 0.001 0.000 0.331 227 I C 0.707 176.858 176.117 0.056 0.000 1.381 227 I CA -0.310 61.020 61.300 0.051 0.000 1.136 227 I CB -0.089 37.918 38.000 0.012 0.000 1.137 227 I HN 0.497 nan 8.210 nan 0.000 0.411 228 G N 2.306 111.151 108.800 0.074 0.000 2.750 228 G HA2 -0.299 3.662 3.960 0.001 0.000 0.228 228 G HA3 -0.299 3.662 3.960 0.001 0.000 0.228 228 G C -0.356 174.578 174.900 0.057 0.000 1.367 228 G CA 0.124 45.259 45.100 0.057 0.000 0.871 228 G HN 0.698 nan 8.290 nan 0.000 0.560 229 E N -0.807 119.425 120.200 0.053 0.000 2.442 229 E HA 0.360 4.711 4.350 0.001 0.000 0.262 229 E C 0.865 177.514 176.600 0.081 0.000 1.004 229 E CA 0.251 56.690 56.400 0.065 0.000 0.928 229 E CB 0.455 30.205 29.700 0.083 0.000 0.937 229 E HN 1.376 nan 8.360 nan 0.000 0.446 230 V N 0.795 120.769 119.914 0.100 0.000 3.074 230 V HA 1.007 5.127 4.120 0.001 0.000 0.314 230 V C 0.158 176.324 176.094 0.120 0.000 1.117 230 V CA -0.058 62.298 62.300 0.093 0.000 1.014 230 V CB 1.750 33.620 31.823 0.077 0.000 1.057 230 V HN 0.797 nan 8.190 nan 0.000 0.438 231 G N -1.097 107.768 108.800 0.108 0.000 2.548 231 G HA2 0.740 4.700 3.960 0.001 0.000 0.301 231 G HA3 0.740 4.700 3.960 0.001 0.000 0.301 231 G C 0.114 175.080 174.900 0.110 0.000 1.349 231 G CA 0.116 45.298 45.100 0.136 0.000 0.792 231 G HN 2.242 nan 8.290 nan 0.000 0.481 232 G N -0.266 108.613 108.800 0.132 0.000 2.582 232 G HA2 -0.247 3.713 3.960 0.001 0.000 0.288 232 G HA3 -0.247 3.713 3.960 0.001 0.000 0.288 232 G C 1.039 175.978 174.900 0.065 0.000 1.247 232 G CA 1.016 46.173 45.100 0.094 0.000 0.972 232 G HN 0.865 nan 8.290 nan 0.000 0.557 233 E N 0.133 120.359 120.200 0.042 0.000 2.077 233 E HA -0.139 4.212 4.350 0.001 0.000 0.193 233 E C 2.529 179.148 176.600 0.032 0.000 0.989 233 E CA 1.362 57.779 56.400 0.028 0.000 0.800 233 E CB -0.320 29.394 29.700 0.023 0.000 0.746 233 E HN 0.557 nan 8.360 nan 0.000 0.452 234 R N 1.040 121.563 120.500 0.038 0.000 2.083 234 R HA -0.153 4.187 4.340 0.001 0.000 0.237 234 R C 2.508 178.837 176.300 0.048 0.000 1.137 234 R CA 1.638 57.763 56.100 0.041 0.000 0.951 234 R CB -0.143 30.180 30.300 0.038 0.000 0.851 234 R HN 0.022 nan 8.270 nan 0.000 0.434 235 R N 0.546 121.076 120.500 0.050 0.000 2.096 235 R HA -0.175 4.165 4.340 0.001 0.000 0.240 235 R C 2.324 178.643 176.300 0.032 0.000 1.139 235 R CA 1.930 58.058 56.100 0.046 0.000 0.952 235 R CB -0.395 29.939 30.300 0.057 0.000 0.854 235 R HN 0.303 nan 8.270 nan 0.000 0.436 236 L N 0.478 121.710 121.223 0.014 0.000 2.046 236 L HA -0.209 4.132 4.340 0.001 0.000 0.208 236 L C 2.095 178.993 176.870 0.046 0.000 1.077 236 L CA 1.388 56.234 54.840 0.011 0.000 0.747 236 L CB -0.626 41.412 42.059 -0.034 0.000 0.896 236 L HN 0.233 nan 8.230 nan 0.000 0.432 237 D N 0.264 120.694 120.400 0.051 0.000 2.123 237 D HA -0.173 4.468 4.640 0.001 0.000 0.196 237 D C 2.388 178.756 176.300 0.113 0.000 0.992 237 D CA 1.173 55.216 54.000 0.072 0.000 0.833 237 D CB -0.211 40.630 40.800 0.068 0.000 0.954 237 D HN 0.240 nan 8.370 nan 0.000 0.455 238 L N 0.091 121.389 121.223 0.125 0.000 2.046 238 L HA -0.141 4.199 4.340 0.001 0.000 0.208 238 L C 2.553 179.531 176.870 0.179 0.000 1.077 238 L CA 0.592 55.555 54.840 0.205 0.000 0.747 238 L CB -0.318 41.830 42.059 0.148 0.000 0.896 238 L HN 0.058 nan 8.230 nan 0.000 0.432 239 L N -0.530 120.750 121.223 0.096 0.000 2.042 239 L HA -0.249 4.092 4.340 0.001 0.000 0.210 239 L C 2.714 179.602 176.870 0.029 0.000 1.076 239 L CA 1.457 56.326 54.840 0.048 0.000 0.749 239 L CB -0.563 41.513 42.059 0.029 0.000 0.893 239 L HN 0.277 nan 8.230 nan 0.000 0.432 240 A N -0.841 122.006 122.820 0.044 0.000 1.935 240 A HA -0.100 4.220 4.320 0.001 0.000 0.214 240 A C 2.419 180.001 177.584 -0.003 0.000 1.178 240 A CA 1.196 53.243 52.037 0.018 0.000 0.640 240 A CB -0.377 18.643 19.000 0.033 0.000 0.825 240 A HN 0.471 nan 8.150 nan 0.000 0.447 241 S N 0.135 115.850 115.700 0.026 0.000 2.470 241 S HA 0.420 4.890 4.470 0.001 0.000 0.225 241 S C 1.169 175.620 174.600 -0.247 0.000 1.006 241 S CA 0.387 58.572 58.200 -0.025 0.000 0.934 241 S CB -0.729 62.533 63.200 0.104 0.000 0.778 241 S HN 0.866 nan 8.310 nan 0.000 0.517 242 A N 1.665 124.323 122.820 -0.271 0.000 2.507 242 A HA 0.222 4.542 4.320 0.001 0.000 0.235 242 A C 1.006 178.386 177.584 -0.339 0.000 1.070 242 A CA 0.491 52.184 52.037 -0.572 0.000 0.768 242 A CB -0.296 18.611 19.000 -0.154 0.000 1.011 242 A HN 0.604 nan 8.150 nan 0.000 0.502 243 H N 0.647 119.458 119.070 -0.432 0.000 2.395 243 H HA 0.358 4.914 4.556 0.001 0.000 0.299 243 H C 0.588 175.841 175.328 -0.125 0.000 1.070 243 H CA 1.953 57.866 56.048 -0.224 0.000 1.356 243 H CB 0.098 29.748 29.762 -0.187 0.000 1.401 243 H HN 0.941 nan 8.280 nan 0.000 0.524 244 A N -0.478 122.292 122.820 -0.084 0.000 2.612 244 A HA 0.549 4.869 4.320 0.001 0.000 0.293 244 A C -1.512 176.061 177.584 -0.017 0.000 1.075 244 A CA -0.575 51.410 52.037 -0.086 0.000 0.680 244 A CB 1.175 20.142 19.000 -0.055 0.000 1.279 244 A HN 0.068 nan 8.150 nan 0.000 0.411 245 V N 1.378 121.270 119.914 -0.037 0.000 2.532 245 V HA 0.497 4.618 4.120 0.001 0.000 0.295 245 V C -0.487 175.585 176.094 -0.037 0.000 1.041 245 V CA -0.364 61.926 62.300 -0.017 0.000 0.926 245 V CB 1.402 33.196 31.823 -0.048 0.000 0.992 245 V HN 0.657 nan 8.190 nan 0.000 0.457 246 L N 4.745 125.970 121.223 0.003 0.000 2.294 246 L HA 0.791 5.131 4.340 0.001 0.000 0.283 246 L C 0.288 177.163 176.870 0.008 0.000 1.015 246 L CA -0.236 54.596 54.840 -0.013 0.000 0.831 246 L CB 1.202 43.292 42.059 0.053 0.000 1.217 246 L HN 0.726 nan 8.230 nan 0.000 0.420 250 Q N 1.029 121.043 119.800 0.357 0.000 2.301 250 Q HA 0.692 5.033 4.340 0.001 0.000 0.267 250 Q C -0.534 175.547 176.000 0.135 0.000 1.035 250 Q CA -0.826 55.128 55.803 0.253 0.000 0.856 250 Q CB 1.977 30.787 28.738 0.120 0.000 1.337 250 Q HN 0.838 nan 8.270 nan 0.000 0.450 251 A N 1.788 124.426 122.820 -0.303 0.000 3.015 251 A HA 0.481 4.801 4.320 0.001 0.000 0.293 251 A C 0.148 177.670 177.584 -0.104 0.000 1.572 251 A CA -0.380 51.562 52.037 -0.158 0.000 1.274 251 A CB -0.671 18.134 19.000 -0.323 0.000 1.156 251 A HN 0.409 nan 8.150 nan 0.000 0.562 252 V N -1.575 118.362 119.914 0.038 0.000 3.113 252 V HA 0.649 4.770 4.120 0.001 0.000 0.316 252 V C 0.241 176.378 176.094 0.071 0.000 1.125 252 V CA -0.912 61.399 62.300 0.019 0.000 1.026 252 V CB 0.836 32.656 31.823 -0.005 0.000 1.080 252 V HN 0.371 nan 8.190 nan 0.000 0.444 253 T N 2.603 117.172 114.554 0.025 0.000 2.778 253 T HA 0.310 4.661 4.350 0.001 0.000 0.282 253 T C 0.742 175.436 174.700 -0.009 0.000 0.983 253 T CA 0.844 62.955 62.100 0.019 0.000 1.193 253 T CB -0.354 68.506 68.868 -0.013 0.000 0.938 253 T HN 1.313 nan 8.240 nan 0.000 0.523 254 G N 4.451 113.281 108.800 0.050 0.000 2.667 254 G HA2 0.287 4.247 3.960 0.001 0.000 0.250 254 G HA3 0.287 4.247 3.960 0.001 0.000 0.250 254 G C -0.803 173.926 174.900 -0.285 0.000 1.212 254 G CA -1.346 43.749 45.100 -0.008 0.000 0.874 254 G HN 0.420 nan 8.290 nan 0.000 0.561 255 P HA -0.076 nan 4.420 nan 0.000 0.218 255 P C 0.541 176.960 177.300 -1.469 0.000 1.148 255 P CA 1.312 63.712 63.100 -1.167 0.000 0.822 255 P CB 0.226 30.884 31.700 -1.736 0.000 0.784 256 W N -0.561 120.791 121.300 0.087 0.000 2.754 256 W HA 0.366 5.026 4.660 0.001 0.000 0.644 256 W C 2.035 178.605 176.519 0.085 0.000 2.068 256 W CA 0.454 57.851 57.345 0.087 0.000 0.953 256 W CB -1.428 28.091 29.460 0.099 0.000 3.251 256 W HN -0.010 nan 8.180 nan 0.000 0.680 257 G N 0.952 109.947 108.800 0.324 0.000 3.898 257 G HA2 -0.159 3.801 3.960 0.001 0.000 0.267 257 G HA3 -0.159 3.801 3.960 0.001 0.000 0.267 257 G C 0.789 175.782 174.900 0.155 0.000 0.909 257 G CA 2.765 47.996 45.100 0.218 0.000 0.790 257 G HN 1.443 nan 8.290 nan 0.000 1.411 258 G N -1.553 107.355 108.800 0.180 0.000 2.778 258 G HA2 0.017 3.978 3.960 0.001 0.000 0.686 258 G HA3 0.017 3.978 3.960 0.001 0.000 0.686 258 G C -0.097 174.881 174.900 0.130 0.000 1.309 258 G CA -0.153 45.034 45.100 0.146 0.000 0.904 258 G HN 1.150 nan 8.290 nan 0.000 0.593 259 I N 2.517 123.164 120.570 0.129 0.000 2.588 259 I HA 0.105 4.275 4.170 0.001 0.000 0.283 259 I C 1.341 177.570 176.117 0.187 0.000 1.119 259 I CA -0.306 61.079 61.300 0.142 0.000 1.419 259 I CB 0.748 38.816 38.000 0.112 0.000 1.394 259 I HN 0.642 nan 8.210 nan 0.000 0.562 260 W N 7.087 128.403 121.300 0.026 0.000 2.257 260 W HA 0.130 4.790 4.660 0.001 0.000 0.337 260 W C -0.660 175.885 176.519 0.044 0.000 1.321 260 W CA -0.219 57.150 57.345 0.039 0.000 1.267 260 W CB 1.099 30.589 29.460 0.049 0.000 1.187 260 W HN 0.471 nan 8.180 nan 0.000 0.565 261 C N 7.420 126.229 119.300 -0.820 0.000 2.919 261 C HA 0.141 4.601 4.460 0.001 0.000 0.337 261 C C -0.231 174.266 174.990 -0.822 0.000 1.039 261 C CA -0.724 57.910 59.018 -0.640 0.000 1.373 261 C CB -0.199 27.157 27.740 -0.641 0.000 1.843 261 C HN 0.682 nan 8.230 nan 0.000 0.493 262 E N 6.126 126.005 120.200 -0.534 0.000 2.614 262 E HA 0.072 4.423 4.350 0.001 0.000 0.245 262 E C -1.611 174.875 176.600 -0.190 0.000 1.039 262 E CA -0.798 55.482 56.400 -0.200 0.000 0.948 262 E CB 0.914 30.697 29.700 0.138 0.000 0.937 262 E HN 0.539 nan 8.360 nan 0.000 0.498 263 P HA -0.034 nan 4.420 nan 0.000 0.215 263 P C 0.613 177.892 177.300 -0.035 0.000 1.157 263 P CA 1.880 64.922 63.100 -0.097 0.000 0.863 263 P CB 0.374 32.017 31.700 -0.095 0.000 0.787 264 G N -3.192 105.592 108.800 -0.028 0.000 2.310 264 G HA2 0.348 4.308 3.960 0.001 0.000 0.185 264 G HA3 0.348 4.308 3.960 0.001 0.000 0.185 264 G C -0.055 174.782 174.900 -0.106 0.000 1.460 264 G CA 0.510 45.581 45.100 -0.048 0.000 0.660 264 G HN 0.292 nan 8.290 nan 0.000 1.081 265 A N 0.460 123.242 122.820 -0.064 0.000 2.060 265 A HA -0.131 4.189 4.320 0.001 0.000 0.267 265 A C 1.390 178.873 177.584 -0.168 0.000 1.378 265 A CA 1.682 53.669 52.037 -0.085 0.000 0.733 265 A CB -2.288 16.665 19.000 -0.079 0.000 1.188 265 A HN 1.044 nan 8.150 nan 0.000 0.311 266 T N 0.246 114.713 114.554 -0.145 0.000 2.849 266 T HA -0.114 4.237 4.350 0.001 0.000 0.270 266 T C 1.784 176.356 174.700 -0.214 0.000 1.066 266 T CA 2.230 64.224 62.100 -0.177 0.000 1.130 266 T CB -0.260 68.537 68.868 -0.119 0.000 0.864 266 T HN 1.381 nan 8.240 nan 0.000 0.481 267 V N 0.684 120.486 119.914 -0.186 0.000 2.626 267 V HA -0.067 4.053 4.120 0.001 0.000 0.252 267 V C 2.387 178.355 176.094 -0.209 0.000 1.067 267 V CA 1.471 63.654 62.300 -0.194 0.000 1.081 267 V CB -0.297 31.418 31.823 -0.181 0.000 0.686 267 V HN 0.436 nan 8.190 nan 0.000 0.468 268 V N 0.763 120.536 119.914 -0.235 0.000 2.307 268 V HA -0.188 3.933 4.120 0.001 0.000 0.245 268 V C 2.742 178.695 176.094 -0.236 0.000 1.045 268 V CA 2.302 64.465 62.300 -0.229 0.000 1.024 268 V CB -0.680 30.979 31.823 -0.273 0.000 0.651 268 V HN 0.801 nan 8.190 nan 0.000 0.449 269 S N -0.030 115.436 115.700 -0.390 0.000 2.368 269 S HA -0.225 4.246 4.470 0.001 0.000 0.224 269 S C 1.791 176.245 174.600 -0.243 0.000 1.029 269 S CA 1.534 59.588 58.200 -0.243 0.000 0.988 269 S CB -0.540 62.464 63.200 -0.325 0.000 0.838 269 S HN 0.699 nan 8.310 nan 0.000 0.462 270 E N 2.178 122.145 120.200 -0.388 0.000 2.038 270 E HA -0.145 4.205 4.350 0.001 0.000 0.195 270 E C 2.539 178.902 176.600 -0.395 0.000 1.000 270 E CA 1.180 57.220 56.400 -0.600 0.000 0.803 270 E CB -0.583 28.845 29.700 -0.452 0.000 0.750 270 E HN 0.671 nan 8.360 nan 0.000 0.448 271 A N 1.729 124.413 122.820 -0.228 0.000 1.859 271 A HA -0.232 4.088 4.320 0.001 0.000 0.217 271 A C 2.454 179.972 177.584 -0.110 0.000 1.198 271 A CA 2.322 54.276 52.037 -0.138 0.000 0.629 271 A CB -0.946 17.992 19.000 -0.104 0.000 0.830 271 A HN 0.324 nan 8.150 nan 0.000 0.446 272 A N -1.220 121.562 122.820 -0.064 0.000 1.898 272 A HA 0.018 4.339 4.320 0.001 0.000 0.216 272 A C 2.297 179.857 177.584 -0.040 0.000 1.181 272 A CA 1.710 53.743 52.037 -0.007 0.000 0.620 272 A CB -1.006 18.072 19.000 0.131 0.000 0.819 272 A HN 0.775 nan 8.150 nan 0.000 0.442 273 V N 0.057 119.918 119.914 -0.088 0.000 2.759 273 V HA -0.108 4.012 4.120 0.001 0.000 0.256 273 V C 2.019 178.060 176.094 -0.087 0.000 1.080 273 V CA 2.237 64.475 62.300 -0.103 0.000 1.101 273 V CB -0.258 31.458 31.823 -0.178 0.000 0.698 273 V HN 0.513 nan 8.190 nan 0.000 0.477 274 S N 0.141 115.774 115.700 -0.113 0.000 2.593 274 S HA 0.287 4.758 4.470 0.001 0.000 0.217 274 S C 1.324 175.906 174.600 -0.030 0.000 0.966 274 S CA 0.664 58.844 58.200 -0.033 0.000 0.914 274 S CB 0.312 63.498 63.200 -0.022 0.000 0.776 274 S HN 1.067 nan 8.310 nan 0.000 0.523 275 G N 1.444 110.218 108.800 -0.044 0.000 2.132 275 G HA2 -0.209 3.751 3.960 0.001 0.000 0.228 275 G HA3 -0.209 3.751 3.960 0.001 0.000 0.228 275 G C -0.023 174.839 174.900 -0.063 0.000 1.000 275 G CA 0.080 45.153 45.100 -0.045 0.000 0.693 275 G HN 0.442 nan 8.290 nan 0.000 0.515 276 T N 2.575 117.087 114.554 -0.070 0.000 2.840 276 T HA 0.623 4.974 4.350 0.001 0.000 0.287 276 T C -2.335 172.314 174.700 -0.085 0.000 0.991 276 T CA -0.876 61.170 62.100 -0.089 0.000 0.964 276 T CB 3.268 72.087 68.868 -0.082 0.000 0.954 276 T HN 0.166 nan 8.240 nan 0.000 0.438 277 P HA 0.423 nan 4.420 nan 0.000 0.276 277 P C -0.988 176.262 177.300 -0.083 0.000 1.261 277 P CA -0.468 62.580 63.100 -0.087 0.000 0.800 277 P CB 0.902 32.535 31.700 -0.111 0.000 1.066 278 V N 1.121 120.995 119.914 -0.066 0.000 2.487 278 V HA 0.205 4.325 4.120 0.001 0.000 0.298 278 V C 0.242 176.275 176.094 -0.102 0.000 1.028 278 V CA -0.817 61.437 62.300 -0.077 0.000 0.860 278 V CB 2.020 33.807 31.823 -0.059 0.000 0.991 278 V HN 0.235 nan 8.190 nan 0.000 0.427 279 V N 4.202 124.025 119.914 -0.152 0.000 2.406 279 V HA 0.815 4.935 4.120 0.001 0.000 0.272 279 V C 0.737 176.688 176.094 -0.239 0.000 1.043 279 V CA 0.181 62.326 62.300 -0.258 0.000 0.915 279 V CB 1.171 32.690 31.823 -0.508 0.000 0.988 279 V HN 1.018 nan 8.190 nan 0.000 0.466 280 G N 2.710 111.395 108.800 -0.192 0.000 2.642 280 G HA2 0.674 4.635 3.960 0.001 0.000 0.293 280 G HA3 0.674 4.635 3.960 0.001 0.000 0.293 280 G C -0.235 174.595 174.900 -0.116 0.000 1.341 280 G CA -0.100 44.925 45.100 -0.124 0.000 0.916 280 G HN 0.739 nan 8.290 nan 0.000 0.474 281 T N -2.260 112.253 114.554 -0.067 0.000 2.729 281 T HA 0.482 4.832 4.350 0.001 0.000 0.298 281 T C 1.348 175.968 174.700 -0.134 0.000 1.013 281 T CA 0.415 62.437 62.100 -0.129 0.000 0.957 281 T CB 1.320 70.124 68.868 -0.106 0.000 1.130 281 T HN 1.056 nan 8.240 nan 0.000 0.526 282 G N -0.302 108.354 108.800 -0.241 0.000 3.434 282 G HA2 0.115 4.075 3.960 0.001 0.000 0.258 282 G HA3 0.115 4.075 3.960 0.001 0.000 0.258 282 G C 0.447 175.334 174.900 -0.022 0.000 1.128 282 G CA -0.564 44.462 45.100 -0.124 0.000 0.792 282 G HN 0.835 nan 8.290 nan 0.000 0.539 283 N N 1.422 120.162 118.700 0.067 0.000 2.411 283 N HA 0.190 4.931 4.740 0.001 0.000 0.261 283 N C 1.492 177.047 175.510 0.076 0.000 1.248 283 N CA 1.226 54.411 53.050 0.225 0.000 0.885 283 N CB 0.612 39.327 38.487 0.380 0.000 1.062 283 N HN 0.285 nan 8.380 nan 0.000 0.471 284 G N 3.313 112.109 108.800 -0.007 0.000 2.672 284 G HA2 -0.454 3.506 3.960 0.001 0.000 0.324 284 G HA3 -0.454 3.506 3.960 0.001 0.000 0.324 284 G C 1.501 176.366 174.900 -0.058 0.000 1.286 284 G CA 1.007 46.041 45.100 -0.109 0.000 1.004 284 G HN 0.985 nan 8.290 nan 0.000 0.548 285 C N 0.678 119.941 119.300 -0.062 0.000 2.409 285 C HA 0.196 4.657 4.460 0.001 0.000 0.284 285 C C 2.957 177.932 174.990 -0.025 0.000 1.354 285 C CA 1.582 60.576 59.018 -0.039 0.000 1.787 285 C CB -1.824 25.885 27.740 -0.051 0.000 1.900 285 C HN 0.573 nan 8.230 nan 0.000 0.520 286 L N 1.587 122.801 121.223 -0.015 0.000 2.127 286 L HA -0.119 4.222 4.340 0.001 0.000 0.211 286 L C 3.214 180.079 176.870 -0.008 0.000 1.089 286 L CA 1.553 56.385 54.840 -0.014 0.000 0.757 286 L CB -0.859 41.201 42.059 0.001 0.000 0.899 286 L HN 0.448 nan 8.230 nan 0.000 0.434 287 A N 0.154 122.971 122.820 -0.006 0.000 1.940 287 A HA -0.231 4.090 4.320 0.001 0.000 0.219 287 A C 2.148 179.741 177.584 0.014 0.000 1.176 287 A CA 1.889 53.925 52.037 -0.002 0.000 0.631 287 A CB -0.350 18.651 19.000 0.002 0.000 0.814 287 A HN 0.522 nan 8.150 nan 0.000 0.446 288 E N -0.843 119.371 120.200 0.024 0.000 2.250 288 E HA 0.046 4.396 4.350 0.001 0.000 0.192 288 E C 1.791 178.449 176.600 0.096 0.000 0.986 288 E CA 1.084 57.513 56.400 0.049 0.000 0.849 288 E CB -0.053 29.674 29.700 0.045 0.000 0.797 288 E HN 0.923 nan 8.360 nan 0.000 0.482 289 I N -3.652 116.972 120.570 0.091 0.000 4.124 289 I HA 0.076 4.246 4.170 0.001 0.000 0.311 289 I C 1.933 178.163 176.117 0.188 0.000 1.259 289 I CA -0.018 61.403 61.300 0.200 0.000 1.315 289 I CB 0.080 38.111 38.000 0.050 0.000 1.223 289 I HN -0.195 nan 8.210 nan 0.000 0.441 290 V N 2.538 122.494 119.914 0.071 0.000 2.332 290 V HA -0.089 4.032 4.120 0.001 0.000 0.248 290 V C -0.191 175.932 176.094 0.048 0.000 1.055 290 V CA 2.289 64.615 62.300 0.044 0.000 1.038 290 V CB -2.021 29.793 31.823 -0.015 0.000 0.651 290 V HN 0.328 nan 8.190 nan 0.000 0.450 291 P HA -0.071 nan 4.420 nan 0.000 0.222 291 P C 1.859 179.171 177.300 0.020 0.000 1.147 291 P CA 1.322 64.433 63.100 0.018 0.000 0.790 291 P CB -0.074 31.634 31.700 0.014 0.000 0.780 292 S N -0.902 114.829 115.700 0.052 0.000 2.423 292 S HA -0.057 4.413 4.470 0.001 0.000 0.231 292 S C 1.420 176.015 174.600 -0.009 0.000 1.014 292 S CA 1.491 59.696 58.200 0.008 0.000 0.965 292 S CB -0.516 62.686 63.200 0.003 0.000 0.785 292 S HN 0.150 nan 8.310 nan 0.000 0.495 293 V N -3.253 116.688 119.914 0.044 0.000 3.261 293 V HA 0.778 4.898 4.120 0.001 0.000 0.330 293 V C 0.308 176.402 176.094 0.000 0.000 1.461 293 V CA 0.122 62.440 62.300 0.030 0.000 1.127 293 V CB 0.105 31.997 31.823 0.116 0.000 1.044 293 V HN 0.349 nan 8.190 nan 0.000 0.499 294 G N 0.288 109.082 108.800 -0.010 0.000 2.512 294 G HA2 0.414 4.375 3.960 0.001 0.000 0.181 294 G HA3 0.414 4.375 3.960 0.001 0.000 0.181 294 G C -1.689 173.192 174.900 -0.031 0.000 1.173 294 G CA 0.154 45.235 45.100 -0.033 0.000 0.988 294 G HN 0.462 nan 8.290 nan 0.000 0.485 295 E N -0.882 119.288 120.200 -0.050 0.000 2.331 295 E HA 0.583 4.933 4.350 0.001 0.000 0.275 295 E C -1.289 175.267 176.600 -0.073 0.000 0.895 295 E CA -0.680 55.692 56.400 -0.046 0.000 0.753 295 E CB 2.734 32.415 29.700 -0.032 0.000 1.216 295 E HN 0.360 nan 8.360 nan 0.000 0.434 296 V N 3.928 123.809 119.914 -0.055 0.000 2.509 296 V HA 0.364 4.485 4.120 0.001 0.000 0.284 296 V C 0.288 176.347 176.094 -0.059 0.000 1.047 296 V CA -0.281 61.977 62.300 -0.070 0.000 0.952 296 V CB 1.105 32.893 31.823 -0.058 0.000 0.988 296 V HN 0.529 nan 8.190 nan 0.000 0.469 297 V N 2.196 122.068 119.914 -0.070 0.000 3.164 297 V HA 0.974 5.095 4.120 0.001 0.000 0.313 297 V C 0.506 176.612 176.094 0.021 0.000 1.188 297 V CA -0.514 61.801 62.300 0.025 0.000 1.058 297 V CB 1.363 33.215 31.823 0.048 0.000 1.110 297 V HN 0.874 nan 8.190 nan 0.000 0.453 298 G N -1.040 107.838 108.800 0.130 0.000 2.606 298 G HA2 0.418 4.378 3.960 0.001 0.000 0.252 298 G HA3 0.418 4.378 3.960 0.001 0.000 0.252 298 G C -0.879 174.040 174.900 0.031 0.000 1.206 298 G CA -0.196 44.917 45.100 0.021 0.000 0.861 298 G HN 0.616 nan 8.290 nan 0.000 0.561 299 Y N 0.195 120.537 120.300 0.069 0.000 2.357 299 Y HA 0.431 4.981 4.550 0.001 0.000 0.340 299 Y C 1.271 177.146 175.900 -0.041 0.000 1.260 299 Y CA 0.868 59.003 58.100 0.058 0.000 1.425 299 Y CB 0.709 39.202 38.460 0.055 0.000 1.326 299 Y HN 1.205 nan 8.280 nan 0.000 0.580 300 G N 0.260 109.170 108.800 0.183 0.000 2.660 300 G HA2 -0.166 3.794 3.960 0.001 0.000 0.247 300 G HA3 -0.166 3.794 3.960 0.001 0.000 0.247 300 G C 0.379 175.219 174.900 -0.100 0.000 1.328 300 G CA -0.189 44.926 45.100 0.024 0.000 0.884 300 G HN 1.146 nan 8.290 nan 0.000 0.531 301 T N -3.207 111.286 114.554 -0.102 0.000 3.054 301 T HA 0.325 4.676 4.350 0.001 0.000 0.255 301 T C 0.298 174.911 174.700 -0.145 0.000 1.035 301 T CA 0.993 63.074 62.100 -0.031 0.000 0.941 301 T CB 0.395 69.346 68.868 0.140 0.000 1.026 301 T HN 0.427 nan 8.240 nan 0.000 0.533 302 D N 2.148 122.362 120.400 -0.311 0.000 2.631 302 D HA 0.260 4.900 4.640 0.001 0.000 0.227 302 D C -1.079 175.071 176.300 -0.250 0.000 1.146 302 D CA -0.235 53.660 54.000 -0.175 0.000 1.009 302 D CB -0.200 40.547 40.800 -0.087 0.000 1.057 302 D HN 0.351 nan 8.370 nan 0.000 0.509 303 F N 1.091 121.101 119.950 0.101 0.000 2.411 303 F HA 0.353 4.880 4.527 0.001 0.000 0.355 303 F C 1.064 176.884 175.800 0.033 0.000 1.117 303 F CA -1.122 56.928 58.000 0.083 0.000 1.139 303 F CB 1.007 40.061 39.000 0.090 0.000 1.120 303 F HN 0.096 nan 8.300 nan 0.000 0.493 304 A N 6.277 129.210 122.820 0.188 0.000 2.491 304 A HA 0.290 4.611 4.320 0.001 0.000 0.261 304 A C -1.644 175.979 177.584 0.065 0.000 1.101 304 A CA -1.066 51.032 52.037 0.102 0.000 0.772 304 A CB 0.008 19.056 19.000 0.079 0.000 1.043 304 A HN 0.585 nan 8.150 nan 0.000 0.501 305 P HA -0.161 nan 4.420 nan 0.000 0.215 305 P C 0.670 177.931 177.300 -0.066 0.000 1.157 305 P CA 1.333 64.392 63.100 -0.068 0.000 0.868 305 P CB 0.208 31.862 31.700 -0.077 0.000 0.788 306 D N -0.550 119.834 120.400 -0.026 0.000 2.117 306 D HA -0.154 4.487 4.640 0.001 0.000 0.197 306 D C 1.917 178.217 176.300 -0.000 0.000 0.987 306 D CA 1.122 55.111 54.000 -0.017 0.000 0.829 306 D CB -0.431 40.366 40.800 -0.004 0.000 0.961 306 D HN 0.315 nan 8.370 nan 0.000 0.460 307 E N 0.460 120.676 120.200 0.027 0.000 2.077 307 E HA -0.108 4.243 4.350 0.001 0.000 0.193 307 E C 2.097 178.737 176.600 0.068 0.000 0.989 307 E CA 0.960 57.397 56.400 0.062 0.000 0.800 307 E CB -0.009 29.753 29.700 0.102 0.000 0.746 307 E HN 0.184 nan 8.360 nan 0.000 0.452 308 A N 1.294 124.118 122.820 0.006 0.000 1.877 308 A HA -0.204 4.117 4.320 0.001 0.000 0.216 308 A C 2.048 179.568 177.584 -0.107 0.000 1.186 308 A CA 1.412 53.366 52.037 -0.138 0.000 0.620 308 A CB -0.387 18.268 19.000 -0.575 0.000 0.822 308 A HN 0.075 nan 8.150 nan 0.000 0.443 309 R N -1.080 119.355 120.500 -0.108 0.000 2.081 309 R HA -0.107 4.234 4.340 0.001 0.000 0.235 309 R C 2.529 178.834 176.300 0.009 0.000 1.131 309 R CA 1.518 57.584 56.100 -0.057 0.000 0.960 309 R CB -0.310 29.950 30.300 -0.067 0.000 0.856 309 R HN 0.563 nan 8.270 nan 0.000 0.436 310 R N 0.293 120.805 120.500 0.019 0.000 2.096 310 R HA -0.107 4.233 4.340 0.001 0.000 0.235 310 R C 1.693 178.027 176.300 0.056 0.000 1.127 310 R CA 1.804 57.925 56.100 0.034 0.000 0.968 310 R CB -0.121 30.198 30.300 0.032 0.000 0.861 310 R HN 0.160 nan 8.270 nan 0.000 0.440 311 T N 1.652 116.261 114.554 0.091 0.000 2.674 311 T HA -0.121 4.229 4.350 0.001 0.000 0.265 311 T C 1.830 176.595 174.700 0.109 0.000 1.039 311 T CA 1.233 63.401 62.100 0.114 0.000 1.150 311 T CB -0.183 68.802 68.868 0.197 0.000 0.864 311 T HN 0.159 nan 8.240 nan 0.000 0.427 312 L N 0.715 122.031 121.223 0.155 0.000 1.990 312 L HA -0.211 4.129 4.340 0.001 0.000 0.213 312 L C 3.030 179.957 176.870 0.096 0.000 1.072 312 L CA 1.725 56.656 54.840 0.151 0.000 0.755 312 L CB -0.771 41.404 42.059 0.194 0.000 0.889 312 L HN 0.294 nan 8.230 nan 0.000 0.432 313 A N -0.229 122.639 122.820 0.080 0.000 1.972 313 A HA -0.118 4.203 4.320 0.001 0.000 0.219 313 A C 2.165 179.765 177.584 0.027 0.000 1.169 313 A CA 1.588 53.658 52.037 0.055 0.000 0.635 313 A CB -0.936 18.087 19.000 0.039 0.000 0.810 313 A HN 0.502 nan 8.150 nan 0.000 0.446 314 G N -0.865 107.949 108.800 0.024 0.000 2.920 314 G HA2 0.308 4.268 3.960 0.001 0.000 0.208 314 G HA3 0.308 4.268 3.960 0.001 0.000 0.208 314 G C 0.509 175.404 174.900 -0.008 0.000 1.159 314 G CA -0.341 44.764 45.100 0.008 0.000 0.784 314 G HN 0.410 nan 8.290 nan 0.000 0.535 315 L N 1.827 123.040 121.223 -0.018 0.000 2.456 315 L HA 0.206 4.546 4.340 0.001 0.000 0.272 315 L C -1.382 175.456 176.870 -0.054 0.000 1.189 315 L CA -1.588 53.224 54.840 -0.046 0.000 0.846 315 L CB 0.463 42.473 42.059 -0.081 0.000 1.111 315 L HN 0.030 nan 8.230 nan 0.000 0.475 316 P HA 0.113 nan 4.420 nan 0.000 0.270 316 P C -0.692 176.567 177.300 -0.068 0.000 1.223 316 P CA -0.443 62.626 63.100 -0.053 0.000 0.785 316 P CB 0.580 32.250 31.700 -0.050 0.000 0.923 317 A N 1.345 124.130 122.820 -0.059 0.000 2.272 317 A HA 0.274 4.595 4.320 0.001 0.000 0.275 317 A C 1.822 179.369 177.584 -0.062 0.000 1.096 317 A CA -0.009 51.992 52.037 -0.061 0.000 0.822 317 A CB -0.452 18.522 19.000 -0.044 0.000 1.088 317 A HN 0.504 nan 8.150 nan 0.000 0.495 318 S N 0.292 115.956 115.700 -0.060 0.000 2.378 318 S HA -0.213 4.257 4.470 0.001 0.000 0.229 318 S C 1.419 175.993 174.600 -0.044 0.000 1.052 318 S CA 2.184 60.352 58.200 -0.052 0.000 1.084 318 S CB -0.482 62.692 63.200 -0.043 0.000 0.950 318 S HN 0.790 nan 8.310 nan 0.000 0.440 319 D N 0.501 120.877 120.400 -0.039 0.000 2.144 319 D HA -0.050 4.590 4.640 0.001 0.000 0.200 319 D C 2.141 178.414 176.300 -0.045 0.000 0.978 319 D CA 0.803 54.781 54.000 -0.037 0.000 0.833 319 D CB -0.286 40.495 40.800 -0.031 0.000 0.961 319 D HN 0.250 nan 8.370 nan 0.000 0.470 320 E N 0.320 120.490 120.200 -0.049 0.000 2.072 320 E HA -0.092 4.259 4.350 0.001 0.000 0.190 320 E C 2.449 179.007 176.600 -0.070 0.000 0.982 320 E CA 0.489 56.855 56.400 -0.058 0.000 0.803 320 E CB -0.370 29.298 29.700 -0.054 0.000 0.755 320 E HN 0.332 nan 8.360 nan 0.000 0.453 321 V N -0.427 119.450 119.914 -0.063 0.000 2.427 321 V HA -0.124 3.997 4.120 0.001 0.000 0.248 321 V C 2.454 178.510 176.094 -0.063 0.000 1.051 321 V CA 1.890 64.154 62.300 -0.060 0.000 1.048 321 V CB -0.565 31.233 31.823 -0.043 0.000 0.666 321 V HN 0.037 nan 8.190 nan 0.000 0.456 322 R N 0.629 121.096 120.500 -0.055 0.000 2.081 322 R HA -0.130 4.210 4.340 0.001 0.000 0.235 322 R C 2.682 178.944 176.300 -0.063 0.000 1.131 322 R CA 1.914 57.986 56.100 -0.046 0.000 0.960 322 R CB -0.482 29.799 30.300 -0.032 0.000 0.856 322 R HN 0.605 nan 8.270 nan 0.000 0.436 323 R N -0.001 120.456 120.500 -0.073 0.000 2.070 323 R HA -0.127 4.214 4.340 0.001 0.000 0.233 323 R C 2.098 178.312 176.300 -0.144 0.000 1.137 323 R CA 1.697 57.745 56.100 -0.087 0.000 0.945 323 R CB -0.471 29.783 30.300 -0.077 0.000 0.845 323 R HN 0.317 nan 8.270 nan 0.000 0.430 324 A N 1.004 123.715 122.820 -0.181 0.000 1.892 324 A HA -0.182 4.139 4.320 0.001 0.000 0.218 324 A C 2.440 179.734 177.584 -0.483 0.000 1.188 324 A CA 2.054 53.907 52.037 -0.307 0.000 0.631 324 A CB -1.015 17.813 19.000 -0.286 0.000 0.822 324 A HN 0.603 nan 8.150 nan 0.000 0.447 325 A N -0.715 121.899 122.820 -0.343 0.000 1.892 325 A HA -0.085 4.236 4.320 0.001 0.000 0.218 325 A C 2.257 179.750 177.584 -0.152 0.000 1.188 325 A CA 2.158 54.060 52.037 -0.225 0.000 0.631 325 A CB -1.018 18.022 19.000 0.067 0.000 0.822 325 A HN 0.494 nan 8.150 nan 0.000 0.447 326 V N -0.463 119.388 119.914 -0.105 0.000 2.379 326 V HA -0.204 3.917 4.120 0.001 0.000 0.245 326 V C 2.593 178.629 176.094 -0.098 0.000 1.044 326 V CA 2.030 64.306 62.300 -0.039 0.000 1.036 326 V CB -0.804 31.014 31.823 -0.009 0.000 0.664 326 V HN 0.502 nan 8.190 nan 0.000 0.453 327 R N -0.323 120.071 120.500 -0.178 0.000 2.081 327 R HA -0.072 4.268 4.340 0.001 0.000 0.235 327 R C 2.216 178.377 176.300 -0.231 0.000 1.131 327 R CA 1.464 57.456 56.100 -0.179 0.000 0.960 327 R CB -0.282 29.902 30.300 -0.193 0.000 0.856 327 R HN 0.423 nan 8.270 nan 0.000 0.436 328 L N -1.769 119.190 121.223 -0.441 0.000 2.202 328 L HA -0.013 4.327 4.340 0.001 0.000 0.205 328 L C 1.257 177.933 176.870 -0.322 0.000 1.083 328 L CA 0.459 54.947 54.840 -0.586 0.000 0.790 328 L CB 0.026 41.338 42.059 -1.246 0.000 0.942 328 L HN 0.314 nan 8.230 nan 0.000 0.452 329 W N 0.066 121.364 121.300 -0.003 0.000 2.518 329 W HA 0.410 5.070 4.660 0.001 0.000 0.352 329 W C 0.786 177.335 176.519 0.050 0.000 0.952 329 W CA -0.887 56.467 57.345 0.015 0.000 1.624 329 W CB -0.938 28.520 29.460 -0.004 0.000 1.135 329 W HN -0.113 nan 8.180 nan 0.000 0.540 330 G N 1.944 110.852 108.800 0.182 0.000 2.353 330 G HA2 -0.098 3.862 3.960 0.001 0.000 0.239 330 G HA3 -0.098 3.862 3.960 0.001 0.000 0.239 330 G C 1.223 176.257 174.900 0.224 0.000 1.295 330 G CA 0.314 45.534 45.100 0.200 0.000 0.884 330 G HN 0.373 nan 8.290 nan 0.000 0.537 331 H N 1.340 120.485 119.070 0.125 0.000 2.422 331 H HA -0.119 4.437 4.556 0.001 0.000 0.298 331 H C 1.984 177.385 175.328 0.122 0.000 1.098 331 H CA 1.656 57.785 56.048 0.136 0.000 1.315 331 H CB -0.621 29.221 29.762 0.134 0.000 1.382 331 H HN 0.235 nan 8.280 nan 0.000 0.523 332 V N 1.363 121.023 119.914 -0.423 0.000 2.346 332 V HA -0.178 3.942 4.120 0.001 0.000 0.244 332 V C 2.664 178.703 176.094 -0.093 0.000 1.037 332 V CA 1.984 64.094 62.300 -0.315 0.000 1.029 332 V CB -0.650 30.956 31.823 -0.361 0.000 0.663 332 V HN 0.465 nan 8.190 nan 0.000 0.454 333 T N 0.724 115.245 114.554 -0.056 0.000 2.720 333 T HA -0.157 4.193 4.350 0.001 0.000 0.268 333 T C 1.873 176.580 174.700 0.012 0.000 1.037 333 T CA 1.588 63.678 62.100 -0.017 0.000 1.144 333 T CB -0.218 68.641 68.868 -0.014 0.000 0.864 333 T HN 0.163 nan 8.240 nan 0.000 0.444 334 I N 1.611 122.221 120.570 0.068 0.000 2.202 334 I HA -0.077 4.093 4.170 0.001 0.000 0.242 334 I C 2.954 179.163 176.117 0.154 0.000 1.091 334 I CA 1.025 62.388 61.300 0.105 0.000 1.368 334 I CB -1.733 36.389 38.000 0.204 0.000 1.058 334 I HN 0.181 nan 8.210 nan 0.000 0.410 335 A N 0.532 123.460 122.820 0.180 0.000 1.917 335 A HA -0.281 4.040 4.320 0.001 0.000 0.219 335 A C 2.378 180.017 177.584 0.091 0.000 1.182 335 A CA 2.133 54.289 52.037 0.198 0.000 0.633 335 A CB -0.804 18.290 19.000 0.156 0.000 0.819 335 A HN 0.553 nan 8.150 nan 0.000 0.448 336 E N -0.442 119.781 120.200 0.039 0.000 2.110 336 E HA -0.220 4.131 4.350 0.001 0.000 0.193 336 E C 2.223 178.787 176.600 -0.060 0.000 0.988 336 E CA 1.115 57.514 56.400 -0.001 0.000 0.804 336 E CB -0.104 29.595 29.700 -0.003 0.000 0.745 336 E HN 0.620 nan 8.360 nan 0.000 0.458 337 R N -0.775 119.673 120.500 -0.086 0.000 2.081 337 R HA -0.149 4.192 4.340 0.001 0.000 0.235 337 R C 2.263 178.407 176.300 -0.260 0.000 1.131 337 R CA 1.810 57.804 56.100 -0.176 0.000 0.960 337 R CB -0.403 29.768 30.300 -0.215 0.000 0.856 337 R HN 0.335 nan 8.270 nan 0.000 0.436 338 Y N -0.164 120.017 120.300 -0.198 0.000 2.181 338 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 338 Y C 2.490 177.857 175.900 -0.889 0.000 1.146 338 Y CA 1.372 59.221 58.100 -0.418 0.000 1.164 338 Y CB -0.342 37.938 38.460 -0.300 0.000 0.982 338 Y HN -0.019 nan 8.280 nan 0.000 0.515 339 V N 0.028 119.609 119.914 -0.555 0.000 2.407 339 V HA -0.283 3.837 4.120 0.001 0.000 0.248 339 V C 1.947 177.912 176.094 -0.215 0.000 1.055 339 V CA 2.445 64.420 62.300 -0.542 0.000 1.049 339 V CB -0.477 31.197 31.823 -0.247 0.000 0.662 339 V HN 0.566 nan 8.190 nan 0.000 0.455 340 E N -0.656 119.459 120.200 -0.142 0.000 2.097 340 E HA -0.309 4.041 4.350 0.001 0.000 0.196 340 E C 2.235 178.817 176.600 -0.030 0.000 1.000 340 E CA 1.916 58.276 56.400 -0.066 0.000 0.804 340 E CB -0.191 29.462 29.700 -0.078 0.000 0.740 340 E HN 0.699 nan 8.360 nan 0.000 0.454 341 Q N -0.534 119.229 119.800 -0.063 0.000 2.123 341 Q HA -0.138 4.202 4.340 0.001 0.000 0.199 341 Q C 2.086 178.254 176.000 0.280 0.000 0.966 341 Q CA 1.052 56.906 55.803 0.085 0.000 0.845 341 Q CB -0.476 28.301 28.738 0.064 0.000 0.907 341 Q HN 0.484 nan 8.270 nan 0.000 0.439 342 Y N 1.181 121.535 120.300 0.091 0.000 2.128 342 Y HA -0.159 4.391 4.550 0.001 0.000 0.284 342 Y C 2.359 178.290 175.900 0.052 0.000 1.154 342 Y CA 0.915 59.042 58.100 0.046 0.000 1.149 342 Y CB -0.744 37.716 38.460 -0.000 0.000 0.976 342 Y HN 0.138 nan 8.280 nan 0.000 0.505 343 R N -0.108 120.519 120.500 0.212 0.000 2.092 343 R HA -0.132 4.209 4.340 0.001 0.000 0.231 343 R C 2.406 178.780 176.300 0.122 0.000 1.119 343 R CA 1.129 57.310 56.100 0.135 0.000 0.970 343 R CB -0.357 30.001 30.300 0.095 0.000 0.864 343 R HN 0.296 nan 8.270 nan 0.000 0.440 344 R N 1.346 121.931 120.500 0.141 0.000 2.094 344 R HA -0.167 4.174 4.340 0.001 0.000 0.239 344 R C 2.129 178.537 176.300 0.180 0.000 1.137 344 R CA 1.592 57.791 56.100 0.165 0.000 0.943 344 R CB -0.362 30.060 30.300 0.202 0.000 0.850 344 R HN 0.169 nan 8.270 nan 0.000 0.433 345 L N 0.469 121.812 121.223 0.201 0.000 2.056 345 L HA -0.152 4.189 4.340 0.001 0.000 0.207 345 L C 2.519 179.429 176.870 0.067 0.000 1.078 345 L CA 1.010 55.913 54.840 0.105 0.000 0.749 345 L CB -0.374 41.715 42.059 0.050 0.000 0.901 345 L HN 0.260 nan 8.230 nan 0.000 0.433 346 L N -0.121 121.150 121.223 0.080 0.000 2.127 346 L HA -0.181 4.159 4.340 0.001 0.000 0.211 346 L C 2.550 179.449 176.870 0.048 0.000 1.089 346 L CA 1.071 55.944 54.840 0.055 0.000 0.757 346 L CB -0.619 41.476 42.059 0.061 0.000 0.899 346 L HN 0.236 nan 8.230 nan 0.000 0.434 347 A N -0.576 122.280 122.820 0.060 0.000 2.235 347 A HA 0.270 4.590 4.320 0.001 0.000 0.208 347 A C 1.750 179.359 177.584 0.043 0.000 1.172 347 A CA 0.789 52.855 52.037 0.050 0.000 0.786 347 A CB -0.563 18.470 19.000 0.055 0.000 0.804 347 A HN 0.548 nan 8.150 nan 0.000 0.479 348 G N -2.332 106.493 108.800 0.042 0.000 2.157 348 G HA2 0.102 4.063 3.960 0.001 0.000 0.239 348 G HA3 0.102 4.063 3.960 0.001 0.000 0.239 348 G C 0.405 175.329 174.900 0.041 0.000 0.982 348 G CA 0.254 45.372 45.100 0.030 0.000 0.650 348 G HN 1.550 nan 8.290 nan 0.000 0.527 349 A N -0.613 122.251 122.820 0.072 0.000 2.322 349 A HA 0.864 5.184 4.320 0.001 0.000 0.269 349 A C 0.513 178.158 177.584 0.101 0.000 1.094 349 A CA 1.095 53.194 52.037 0.104 0.000 0.807 349 A CB 1.174 20.264 19.000 0.150 0.000 1.047 349 A HN 1.208 nan 8.150 nan 0.000 0.487 350 T N -0.253 114.367 114.554 0.110 0.000 2.864 350 T HA 0.733 5.083 4.350 0.001 0.000 0.289 350 T C -1.821 173.016 174.700 0.229 0.000 1.082 350 T CA -0.076 62.039 62.100 0.026 0.000 1.009 350 T CB 0.904 69.733 68.868 -0.065 0.000 1.234 350 T HN 1.525 nan 8.240 nan 0.000 0.526 351 W N 0.699 122.017 121.300 0.030 0.000 3.161 351 W HA 0.643 5.303 4.660 0.001 0.000 0.314 351 W C -1.434 175.112 176.519 0.044 0.000 1.245 351 W CA -0.592 56.773 57.345 0.034 0.000 1.191 351 W CB -0.188 29.294 29.460 0.037 0.000 1.392 351 W HN 0.761 nan 8.180 nan 0.000 0.568 352 K N 0.000 120.582 120.400 0.304 0.000 2.780 352 K HA 0.000 4.320 4.320 0.001 0.000 0.191 352 K CA 0.000 56.450 56.287 0.271 0.000 0.838 352 K CB 0.000 32.561 32.500 0.102 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543