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 1w8r_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLTEKFLRIF ARRGKSIILA YDHGIEHGPA DFMDNPDSAD PEYILRLARD DATA SEQUENCE AGFDGVVFQR GIAEKYYDGS VPLILKLNGK TTLYNGEPVS VANCSVEEAV DATA SEQUENCE SLGASAVGYT IYPGSGFEWK MFEELARIKR DAVKFDLPLV VWSFPRGGKV DATA SEQUENCE VNETAPEIVA YAARIALELG ADAMKIKYTG DPKTFSWAVK VAGKVPVLMS DATA SEQUENCE GGPKTKTEED FLKQVEGVLE AGALGIAVGR NVWQRRDALK FARALAELVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.543 175.510 0.056 0.000 1.280 3 N CA 0.000 53.071 53.050 0.035 0.000 0.885 3 N CB 0.000 38.505 38.487 0.031 0.000 1.341 4 L N 1.361 122.619 121.223 0.058 0.000 2.313 4 L HA 0.001 4.342 4.340 0.001 0.000 0.214 4 L C 1.951 178.895 176.870 0.123 0.000 1.119 4 L CA 0.990 55.883 54.840 0.089 0.000 0.809 4 L CB -0.087 42.016 42.059 0.073 0.000 0.933 4 L HN 0.500 nan 8.230 nan 0.000 0.449 5 T N -0.439 114.166 114.554 0.085 0.000 2.746 5 T HA -0.188 4.163 4.350 0.001 0.000 0.267 5 T C 1.701 176.504 174.700 0.172 0.000 1.039 5 T CA 1.368 63.534 62.100 0.110 0.000 1.142 5 T CB -0.068 68.827 68.868 0.046 0.000 0.866 5 T HN 0.400 nan 8.240 nan 0.000 0.444 6 E N 0.712 120.981 120.200 0.116 0.000 2.077 6 E HA -0.142 4.208 4.350 0.001 0.000 0.193 6 E C 2.275 178.945 176.600 0.116 0.000 0.989 6 E CA 0.973 57.433 56.400 0.100 0.000 0.800 6 E CB -0.096 29.641 29.700 0.062 0.000 0.746 6 E HN 0.386 nan 8.360 nan 0.000 0.452 7 K N 0.523 120.999 120.400 0.128 0.000 2.032 7 K HA -0.205 4.116 4.320 0.001 0.000 0.209 7 K C 1.998 178.712 176.600 0.190 0.000 1.048 7 K CA 1.292 57.657 56.287 0.130 0.000 0.927 7 K CB -0.254 32.325 32.500 0.131 0.000 0.712 7 K HN 0.032 nan 8.250 nan 0.000 0.441 8 F N 1.573 121.607 119.950 0.140 0.000 2.091 8 F HA -0.212 4.315 4.527 0.001 0.000 0.299 8 F C 1.623 177.564 175.800 0.236 0.000 1.103 8 F CA 1.585 59.730 58.000 0.242 0.000 1.228 8 F CB -0.175 38.910 39.000 0.143 0.000 0.984 8 F HN -0.005 nan 8.300 nan 0.000 0.477 9 L N -0.300 121.041 121.223 0.198 0.000 2.093 9 L HA -0.169 4.171 4.340 0.001 0.000 0.208 9 L C 2.630 179.489 176.870 -0.019 0.000 1.085 9 L CA 1.166 56.052 54.840 0.077 0.000 0.755 9 L CB -0.650 41.488 42.059 0.131 0.000 0.904 9 L HN 0.049 nan 8.230 nan 0.000 0.435 10 R N 0.056 120.550 120.500 -0.010 0.000 2.096 10 R HA -0.100 4.240 4.340 0.001 0.000 0.235 10 R C 2.206 178.428 176.300 -0.131 0.000 1.127 10 R CA 1.346 57.416 56.100 -0.050 0.000 0.968 10 R CB -0.217 30.067 30.300 -0.026 0.000 0.861 10 R HN 0.373 nan 8.270 nan 0.000 0.440 11 I N -1.167 119.280 120.570 -0.205 0.000 2.494 11 I HA -0.114 4.057 4.170 0.001 0.000 0.250 11 I C 1.069 176.822 176.117 -0.606 0.000 1.112 11 I CA 1.030 62.070 61.300 -0.434 0.000 1.438 11 I CB 0.113 37.773 38.000 -0.567 0.000 1.111 11 I HN 0.019 nan 8.210 nan 0.000 0.431 12 F N 0.371 120.082 119.950 -0.398 0.000 2.678 12 F HA 0.408 4.935 4.527 0.001 0.000 0.305 12 F C 1.053 176.679 175.800 -0.290 0.000 1.090 12 F CA -0.048 57.691 58.000 -0.435 0.000 1.272 12 F CB 0.424 38.895 39.000 -0.881 0.000 1.060 12 F HN -0.093 nan 8.300 nan 0.000 0.576 13 A N 0.465 123.230 122.820 -0.091 0.000 3.106 13 A HA 0.272 4.593 4.320 0.001 0.000 0.227 13 A C 1.528 179.094 177.584 -0.030 0.000 0.920 13 A CA -0.577 51.453 52.037 -0.011 0.000 1.088 13 A CB -0.406 18.619 19.000 0.042 0.000 1.233 13 A HN 0.334 nan 8.150 nan 0.000 0.503 14 R N -0.227 120.226 120.500 -0.077 0.000 2.159 14 R HA -0.073 4.268 4.340 0.001 0.000 0.237 14 R C 1.117 177.377 176.300 -0.067 0.000 1.131 14 R CA 1.603 57.656 56.100 -0.078 0.000 0.982 14 R CB -0.243 29.993 30.300 -0.106 0.000 0.868 14 R HN 0.381 nan 8.270 nan 0.000 0.453 15 R N -0.108 120.341 120.500 -0.084 0.000 2.310 15 R HA 0.137 4.477 4.340 0.001 0.000 0.202 15 R C 0.850 177.162 176.300 0.019 0.000 0.933 15 R CA 0.542 56.603 56.100 -0.065 0.000 1.054 15 R CB 0.664 30.859 30.300 -0.176 0.000 0.985 15 R HN 0.635 nan 8.270 nan 0.000 0.489 16 G N 0.102 108.924 108.800 0.036 0.000 2.232 16 G HA2 -0.208 3.753 3.960 0.001 0.000 0.226 16 G HA3 -0.208 3.753 3.960 0.001 0.000 0.226 16 G C -0.012 174.940 174.900 0.086 0.000 0.996 16 G CA -0.224 44.909 45.100 0.056 0.000 0.626 16 G HN 0.117 nan 8.290 nan 0.000 0.509 17 K N -0.206 120.276 120.400 0.137 0.000 2.466 17 K HA 0.794 5.115 4.320 0.001 0.000 0.260 17 K C -1.113 175.623 176.600 0.226 0.000 1.011 17 K CA -0.318 56.060 56.287 0.152 0.000 0.871 17 K CB 1.779 34.355 32.500 0.126 0.000 1.404 17 K HN 0.300 nan 8.250 nan 0.000 0.450 18 S N 0.809 116.601 115.700 0.153 0.000 2.547 18 S HA 0.694 5.164 4.470 0.001 0.000 0.281 18 S C -1.162 173.454 174.600 0.027 0.000 1.118 18 S CA -0.727 57.567 58.200 0.157 0.000 0.947 18 S CB 0.578 63.854 63.200 0.126 0.000 1.053 18 S HN 0.448 nan 8.310 nan 0.000 0.482 19 I N 5.057 125.635 120.570 0.013 0.000 2.418 19 I HA 0.479 4.650 4.170 0.001 0.000 0.287 19 I C -0.865 175.155 176.117 -0.162 0.000 1.008 19 I CA -0.776 60.368 61.300 -0.260 0.000 1.104 19 I CB 1.660 39.231 38.000 -0.715 0.000 1.264 19 I HN 0.456 nan 8.210 nan 0.000 0.438 20 I N 6.561 127.061 120.570 -0.116 0.000 2.404 20 I HA 0.287 4.457 4.170 0.001 0.000 0.293 20 I C -0.350 175.793 176.117 0.043 0.000 0.992 20 I CA -0.846 60.467 61.300 0.021 0.000 1.149 20 I CB 1.768 39.794 38.000 0.043 0.000 1.315 20 I HN 0.368 nan 8.210 nan 0.000 0.446 21 L N 6.503 127.838 121.223 0.186 0.000 2.295 21 L HA 0.518 4.859 4.340 0.001 0.000 0.288 21 L C 0.412 177.506 176.870 0.373 0.000 1.079 21 L CA -0.093 54.933 54.840 0.309 0.000 0.830 21 L CB 0.484 42.798 42.059 0.426 0.000 1.200 21 L HN 0.711 nan 8.230 nan 0.000 0.438 22 A N 4.722 127.813 122.820 0.452 0.000 2.331 22 A HA 0.406 4.727 4.320 0.001 0.000 0.283 22 A C -0.678 177.442 177.584 0.894 0.000 1.142 22 A CA -0.150 52.251 52.037 0.607 0.000 0.812 22 A CB 0.064 19.421 19.000 0.595 0.000 1.074 22 A HN 0.748 nan 8.150 nan 0.000 0.497 23 Y N 2.002 122.690 120.300 0.648 0.000 2.811 23 Y HA 0.155 4.705 4.550 0.001 0.000 0.245 23 Y C 0.522 176.730 175.900 0.514 0.000 1.041 23 Y CA -0.766 57.688 58.100 0.590 0.000 1.110 23 Y CB 0.646 39.366 38.460 0.432 0.000 1.212 23 Y HN 0.767 nan 8.280 nan 0.000 0.635 24 D N -2.009 118.659 120.400 0.448 0.000 2.336 24 D HA -0.070 4.570 4.640 0.001 0.000 0.229 24 D C 0.895 177.196 176.300 0.002 0.000 1.061 24 D CA 0.465 54.538 54.000 0.122 0.000 0.875 24 D CB -0.289 40.522 40.800 0.017 0.000 0.904 24 D HN 0.445 nan 8.370 nan 0.000 0.525 25 H N 0.744 119.788 119.070 -0.043 0.000 2.457 25 H HA 0.115 4.671 4.556 0.001 0.000 0.294 25 H C 2.360 177.585 175.328 -0.172 0.000 1.064 25 H CA 1.317 57.297 56.048 -0.114 0.000 1.330 25 H CB -0.556 29.301 29.762 0.159 0.000 1.395 25 H HN 0.352 nan 8.280 nan 0.000 0.541 26 G N 0.315 109.102 108.800 -0.021 0.000 2.442 26 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 26 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 26 G C 1.735 176.608 174.900 -0.045 0.000 1.141 26 G CA 0.885 45.975 45.100 -0.016 0.000 0.763 26 G HN 0.471 nan 8.290 nan 0.000 0.554 27 I N -0.552 119.979 120.570 -0.065 0.000 2.400 27 I HA 0.030 4.200 4.170 0.001 0.000 0.248 27 I C 2.510 178.595 176.117 -0.053 0.000 1.109 27 I CA 0.688 61.953 61.300 -0.058 0.000 1.425 27 I CB 0.101 38.059 38.000 -0.071 0.000 1.094 27 I HN 0.025 nan 8.210 nan 0.000 0.425 28 E N 0.186 120.325 120.200 -0.102 0.000 2.072 28 E HA -0.217 4.134 4.350 0.001 0.000 0.191 28 E C 1.612 178.273 176.600 0.102 0.000 0.985 28 E CA 1.649 57.999 56.400 -0.083 0.000 0.801 28 E CB -0.210 29.328 29.700 -0.269 0.000 0.750 28 E HN 0.721 nan 8.360 nan 0.000 0.452 29 H N -1.498 117.560 119.070 -0.021 0.000 3.017 29 H HA 0.331 4.887 4.556 0.001 0.000 0.255 29 H C 0.872 176.159 175.328 -0.069 0.000 0.990 29 H CA -0.141 55.892 56.048 -0.025 0.000 1.205 29 H CB 1.454 31.223 29.762 0.012 0.000 1.460 29 H HN 0.203 nan 8.280 nan 0.000 0.478 30 G N 1.469 110.270 108.800 0.001 0.000 2.757 30 G HA2 -0.200 3.760 3.960 0.001 0.000 0.638 30 G HA3 -0.200 3.760 3.960 0.001 0.000 0.638 30 G C -2.151 172.598 174.900 -0.250 0.000 1.344 30 G CA -0.406 44.650 45.100 -0.073 0.000 0.855 30 G HN 0.078 nan 8.290 nan 0.000 0.537 31 P HA 0.183 nan 4.420 nan 0.000 0.242 31 P C 1.808 178.972 177.300 -0.226 0.000 1.197 31 P CA 1.574 64.489 63.100 -0.309 0.000 0.765 31 P CB -0.060 31.692 31.700 0.087 0.000 0.936 32 A N 0.823 123.563 122.820 -0.134 0.000 1.948 32 A HA -0.240 4.080 4.320 0.001 0.000 0.220 32 A C 1.930 179.482 177.584 -0.053 0.000 1.177 32 A CA 2.046 54.048 52.037 -0.058 0.000 0.636 32 A CB -1.430 17.550 19.000 -0.033 0.000 0.815 32 A HN 0.078 nan 8.150 nan 0.000 0.449 33 D N -0.934 119.380 120.400 -0.143 0.000 2.228 33 D HA -0.142 4.499 4.640 0.001 0.000 0.203 33 D C 1.102 177.508 176.300 0.177 0.000 0.988 33 D CA 1.174 55.175 54.000 0.002 0.000 0.864 33 D CB -0.297 40.518 40.800 0.026 0.000 0.928 33 D HN 0.526 nan 8.370 nan 0.000 0.469 34 F N -0.597 119.462 119.950 0.181 0.000 2.776 34 F HA 0.234 4.762 4.527 0.001 0.000 0.300 34 F C 2.079 177.927 175.800 0.079 0.000 1.116 34 F CA -0.007 58.061 58.000 0.113 0.000 1.375 34 F CB -0.549 38.452 39.000 0.001 0.000 1.109 34 F HN -0.057 nan 8.300 nan 0.000 0.585 35 M N -0.259 119.465 119.600 0.207 0.000 2.175 35 M HA -0.157 4.324 4.480 0.001 0.000 0.264 35 M C 1.489 177.852 176.300 0.106 0.000 1.063 35 M CA 1.313 56.689 55.300 0.126 0.000 1.119 35 M CB -0.543 32.105 32.600 0.079 0.000 1.377 35 M HN -0.002 nan 8.290 nan 0.000 0.415 36 D N 0.862 121.335 120.400 0.122 0.000 2.149 36 D HA -0.115 4.526 4.640 0.001 0.000 0.198 36 D C 0.744 177.099 176.300 0.092 0.000 0.990 36 D CA 1.297 55.353 54.000 0.094 0.000 0.839 36 D CB -0.252 40.606 40.800 0.097 0.000 0.948 36 D HN 0.237 nan 8.370 nan 0.000 0.460 37 N N -0.902 117.877 118.700 0.132 0.000 2.727 37 N HA 0.171 4.912 4.740 0.001 0.000 0.252 37 N C -2.363 173.165 175.510 0.031 0.000 1.283 37 N CA -1.558 51.543 53.050 0.085 0.000 0.782 37 N CB 1.612 40.185 38.487 0.143 0.000 1.199 37 N HN -0.303 nan 8.380 nan 0.000 0.520 38 P HA -0.122 nan 4.420 nan 0.000 0.217 38 P C 0.473 177.658 177.300 -0.192 0.000 1.148 38 P CA 1.106 64.177 63.100 -0.048 0.000 0.834 38 P CB 0.355 32.029 31.700 -0.043 0.000 0.783 39 D N -0.923 119.267 120.400 -0.349 0.000 2.221 39 D HA -0.139 4.501 4.640 0.001 0.000 0.204 39 D C 1.947 177.807 176.300 -0.733 0.000 0.982 39 D CA 1.614 55.213 54.000 -0.669 0.000 0.857 39 D CB -0.753 39.333 40.800 -1.190 0.000 0.934 39 D HN 0.255 nan 8.370 nan 0.000 0.475 40 S N 0.104 115.519 115.700 -0.474 0.000 2.465 40 S HA -0.109 4.362 4.470 0.001 0.000 0.241 40 S C 1.970 176.117 174.600 -0.755 0.000 1.000 40 S CA 0.986 58.994 58.200 -0.320 0.000 0.964 40 S CB -0.226 62.999 63.200 0.041 0.000 0.763 40 S HN 0.255 nan 8.310 nan 0.000 0.512 41 A N 0.931 123.312 122.820 -0.731 0.000 2.167 41 A HA 0.129 4.449 4.320 0.001 0.000 0.214 41 A C 0.987 178.247 177.584 -0.540 0.000 1.151 41 A CA 0.687 52.171 52.037 -0.921 0.000 0.735 41 A CB -0.343 18.422 19.000 -0.392 0.000 0.802 41 A HN 0.495 nan 8.150 nan 0.000 0.467 42 D N -0.557 119.601 120.400 -0.403 0.000 2.380 42 D HA 0.327 4.967 4.640 0.001 0.000 0.230 42 D C -1.915 174.161 176.300 -0.374 0.000 1.154 42 D CA -2.340 51.473 54.000 -0.311 0.000 0.859 42 D CB 1.328 42.020 40.800 -0.181 0.000 1.045 42 D HN -0.033 nan 8.370 nan 0.000 0.495 43 P HA -0.133 nan 4.420 nan 0.000 0.217 43 P C 0.840 177.944 177.300 -0.328 0.000 1.148 43 P CA 1.064 63.790 63.100 -0.624 0.000 0.828 43 P CB 0.371 31.383 31.700 -1.147 0.000 0.783 44 E N -1.708 118.374 120.200 -0.196 0.000 2.072 44 E HA -0.222 4.128 4.350 0.001 0.000 0.191 44 E C 1.976 178.574 176.600 -0.004 0.000 0.985 44 E CA 0.914 57.317 56.400 0.005 0.000 0.801 44 E CB -0.654 29.097 29.700 0.084 0.000 0.750 44 E HN 0.341 nan 8.360 nan 0.000 0.452 45 Y N 1.637 121.844 120.300 -0.155 0.000 2.181 45 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 45 Y C 2.006 177.809 175.900 -0.161 0.000 1.146 45 Y CA 1.265 59.280 58.100 -0.142 0.000 1.164 45 Y CB -0.036 38.331 38.460 -0.156 0.000 0.982 45 Y HN -0.051 nan 8.280 nan 0.000 0.515 46 I N 0.385 120.800 120.570 -0.257 0.000 2.163 46 I HA -0.319 3.852 4.170 0.001 0.000 0.243 46 I C 2.469 178.476 176.117 -0.183 0.000 1.085 46 I CA 1.484 62.572 61.300 -0.352 0.000 1.347 46 I CB -1.456 36.142 38.000 -0.670 0.000 1.044 46 I HN 0.374 nan 8.210 nan 0.000 0.408 47 L N 0.006 121.193 121.223 -0.060 0.000 2.042 47 L HA -0.205 4.135 4.340 0.001 0.000 0.210 47 L C 2.854 179.683 176.870 -0.068 0.000 1.076 47 L CA 1.321 56.168 54.840 0.012 0.000 0.749 47 L CB -0.506 41.612 42.059 0.100 0.000 0.893 47 L HN 0.188 nan 8.230 nan 0.000 0.432 48 R N -0.639 119.789 120.500 -0.121 0.000 2.081 48 R HA -0.179 4.161 4.340 0.001 0.000 0.235 48 R C 2.206 178.376 176.300 -0.217 0.000 1.131 48 R CA 1.208 57.219 56.100 -0.147 0.000 0.960 48 R CB -0.429 29.788 30.300 -0.137 0.000 0.856 48 R HN 0.187 nan 8.270 nan 0.000 0.436 49 L N 0.671 121.697 121.223 -0.327 0.000 2.017 49 L HA -0.114 4.226 4.340 0.001 0.000 0.208 49 L C 2.310 178.992 176.870 -0.314 0.000 1.073 49 L CA 1.972 56.599 54.840 -0.354 0.000 0.745 49 L CB -0.775 41.027 42.059 -0.429 0.000 0.894 49 L HN 0.123 nan 8.230 nan 0.000 0.432 50 A N -0.695 122.012 122.820 -0.189 0.000 1.908 50 A HA -0.278 4.043 4.320 0.001 0.000 0.218 50 A C 2.561 180.057 177.584 -0.148 0.000 1.181 50 A CA 2.051 54.022 52.037 -0.109 0.000 0.627 50 A CB -0.645 18.402 19.000 0.077 0.000 0.818 50 A HN 0.475 nan 8.150 nan 0.000 0.445 51 R N -0.695 119.736 120.500 -0.115 0.000 2.062 51 R HA -0.131 4.210 4.340 0.001 0.000 0.229 51 R C 1.303 177.527 176.300 -0.128 0.000 1.128 51 R CA 1.656 57.701 56.100 -0.092 0.000 0.960 51 R CB -0.287 29.970 30.300 -0.073 0.000 0.855 51 R HN 0.424 nan 8.270 nan 0.000 0.432 52 D N 0.022 120.323 120.400 -0.165 0.000 2.219 52 D HA -0.073 4.567 4.640 0.001 0.000 0.205 52 D C 1.316 177.500 176.300 -0.193 0.000 0.970 52 D CA 1.233 55.141 54.000 -0.154 0.000 0.851 52 D CB 0.076 40.786 40.800 -0.149 0.000 0.943 52 D HN 0.356 nan 8.370 nan 0.000 0.488 53 A N -0.299 122.319 122.820 -0.336 0.000 2.218 53 A HA 0.410 4.731 4.320 0.001 0.000 0.209 53 A C 1.675 179.106 177.584 -0.255 0.000 1.168 53 A CA 0.912 52.683 52.037 -0.445 0.000 0.804 53 A CB -0.124 18.258 19.000 -1.031 0.000 0.834 53 A HN 0.204 nan 8.150 nan 0.000 0.482 54 G N -1.090 107.622 108.800 -0.147 0.000 2.198 54 G HA2 -0.224 3.737 3.960 0.001 0.000 0.257 54 G HA3 -0.224 3.737 3.960 0.001 0.000 0.257 54 G C -0.114 174.924 174.900 0.231 0.000 1.042 54 G CA 0.116 45.227 45.100 0.018 0.000 0.791 54 G HN 0.203 nan 8.290 nan 0.000 0.502 55 F N 0.294 120.300 119.950 0.094 0.000 2.399 55 F HA 0.358 4.886 4.527 0.001 0.000 0.313 55 F C 1.589 177.448 175.800 0.098 0.000 1.202 55 F CA -1.052 57.040 58.000 0.153 0.000 1.192 55 F CB 0.446 39.517 39.000 0.118 0.000 1.256 55 F HN 0.059 nan 8.300 nan 0.000 0.558 56 D N -0.057 120.537 120.400 0.323 0.000 2.271 56 D HA 0.170 4.810 4.640 0.001 0.000 0.206 56 D C 0.877 177.299 176.300 0.203 0.000 0.967 56 D CA 0.810 54.917 54.000 0.178 0.000 0.867 56 D CB 0.665 41.568 40.800 0.172 0.000 0.960 56 D HN 0.552 nan 8.370 nan 0.000 0.509 57 G N 0.071 109.043 108.800 0.288 0.000 2.576 57 G HA2 0.451 4.412 3.960 0.001 0.000 0.290 57 G HA3 0.451 4.412 3.960 0.001 0.000 0.290 57 G C -1.353 173.681 174.900 0.224 0.000 1.442 57 G CA -0.449 44.848 45.100 0.328 0.000 0.792 57 G HN 0.029 nan 8.290 nan 0.000 0.491 58 V N -2.381 117.606 119.914 0.121 0.000 3.001 58 V HA 0.910 5.031 4.120 0.001 0.000 0.314 58 V C -0.672 175.385 176.094 -0.062 0.000 1.099 58 V CA -1.146 61.147 62.300 -0.012 0.000 0.989 58 V CB 1.729 33.389 31.823 -0.273 0.000 1.040 58 V HN 0.817 nan 8.190 nan 0.000 0.434 59 V N 3.789 123.744 119.914 0.069 0.000 2.378 59 V HA 0.641 4.762 4.120 0.001 0.000 0.288 59 V C -0.990 175.320 176.094 0.360 0.000 1.016 59 V CA -0.111 62.308 62.300 0.198 0.000 0.840 59 V CB 1.019 33.088 31.823 0.409 0.000 0.994 59 V HN 0.739 nan 8.190 nan 0.000 0.431 60 F N 1.969 122.016 119.950 0.160 0.000 2.551 60 F HA 0.570 5.097 4.527 0.001 0.000 0.316 60 F C 0.399 176.220 175.800 0.035 0.000 1.089 60 F CA -1.471 56.608 58.000 0.131 0.000 0.915 60 F CB 2.007 41.082 39.000 0.126 0.000 1.186 60 F HN 0.378 nan 8.300 nan 0.000 0.456 61 Q N 1.809 121.721 119.800 0.187 0.000 2.492 61 Q HA 0.121 4.462 4.340 0.001 0.000 0.238 61 Q C 1.523 177.568 176.000 0.075 0.000 1.045 61 Q CA -0.161 55.675 55.803 0.054 0.000 0.934 61 Q CB 0.758 29.488 28.738 -0.013 0.000 1.276 61 Q HN 0.754 nan 8.270 nan 0.000 0.521 62 R N 0.060 120.578 120.500 0.031 0.000 2.105 62 R HA -0.141 4.200 4.340 0.001 0.000 0.239 62 R C 1.777 178.104 176.300 0.045 0.000 1.135 62 R CA 1.804 57.926 56.100 0.037 0.000 0.967 62 R CB -0.856 29.447 30.300 0.006 0.000 0.861 62 R HN 0.670 nan 8.270 nan 0.000 0.442 63 G N 1.830 110.644 108.800 0.024 0.000 2.402 63 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 63 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 63 G C 1.467 176.400 174.900 0.056 0.000 1.162 63 G CA 0.689 45.805 45.100 0.027 0.000 0.777 63 G HN 0.164 nan 8.290 nan 0.000 0.539 64 I N 1.944 122.524 120.570 0.016 0.000 2.252 64 I HA -0.075 4.096 4.170 0.001 0.000 0.245 64 I C 3.253 179.392 176.117 0.037 0.000 1.102 64 I CA 1.042 62.310 61.300 -0.053 0.000 1.385 64 I CB -1.433 36.314 38.000 -0.423 0.000 1.064 64 I HN 0.250 nan 8.210 nan 0.000 0.414 65 A N 0.494 123.412 122.820 0.164 0.000 1.883 65 A HA -0.264 4.056 4.320 0.001 0.000 0.217 65 A C 2.397 180.142 177.584 0.269 0.000 1.186 65 A CA 2.010 54.263 52.037 0.361 0.000 0.624 65 A CB -0.785 18.375 19.000 0.266 0.000 0.822 65 A HN 0.517 nan 8.150 nan 0.000 0.444 66 E N -0.663 119.627 120.200 0.150 0.000 2.077 66 E HA -0.240 4.110 4.350 0.001 0.000 0.193 66 E C 1.782 178.410 176.600 0.048 0.000 0.989 66 E CA 1.574 58.029 56.400 0.092 0.000 0.800 66 E CB -0.027 29.700 29.700 0.045 0.000 0.746 66 E HN 0.415 nan 8.360 nan 0.000 0.452 67 K N -1.216 119.192 120.400 0.013 0.000 2.305 67 K HA -0.004 4.317 4.320 0.001 0.000 0.199 67 K C 0.715 177.069 176.600 -0.409 0.000 1.047 67 K CA 0.889 57.046 56.287 -0.217 0.000 0.976 67 K CB 0.223 32.543 32.500 -0.300 0.000 0.765 67 K HN 0.249 nan 8.250 nan 0.000 0.474 68 Y N -3.075 117.256 120.300 0.052 0.000 2.435 68 Y HA 0.198 4.748 4.550 0.001 0.000 0.270 68 Y C -0.198 175.813 175.900 0.185 0.000 1.093 68 Y CA -0.972 57.169 58.100 0.067 0.000 1.226 68 Y CB 0.189 38.642 38.460 -0.013 0.000 1.289 68 Y HN -0.174 nan 8.280 nan 0.000 0.529 69 Y N 4.067 124.552 120.300 0.309 0.000 2.544 69 Y HA 0.127 4.677 4.550 0.001 0.000 0.330 69 Y C 0.687 176.691 175.900 0.173 0.000 1.136 69 Y CA -0.452 57.840 58.100 0.320 0.000 1.417 69 Y CB 0.518 39.173 38.460 0.324 0.000 1.229 69 Y HN 0.293 nan 8.280 nan 0.000 0.532 70 D N 2.618 122.709 120.400 -0.515 0.000 2.535 70 D HA 0.177 4.818 4.640 0.001 0.000 0.229 70 D C 1.352 177.309 176.300 -0.570 0.000 1.238 70 D CA 0.285 54.045 54.000 -0.399 0.000 0.824 70 D CB -0.126 40.573 40.800 -0.168 0.000 1.045 70 D HN 0.847 nan 8.370 nan 0.000 0.500 71 G N 0.740 108.813 108.800 -1.212 0.000 2.162 71 G HA2 -0.375 3.586 3.960 0.001 0.000 0.260 71 G HA3 -0.375 3.586 3.960 0.001 0.000 0.260 71 G C 1.159 175.894 174.900 -0.275 0.000 0.976 71 G CA 0.894 45.638 45.100 -0.592 0.000 0.655 71 G HN 0.700 nan 8.290 nan 0.000 0.533 72 S N -1.716 113.819 115.700 -0.275 0.000 2.478 72 S HA 0.528 4.999 4.470 0.001 0.000 0.222 72 S C 0.712 175.295 174.600 -0.029 0.000 1.008 72 S CA 0.918 59.053 58.200 -0.108 0.000 0.928 72 S CB 0.704 63.848 63.200 -0.093 0.000 0.781 72 S HN 1.042 nan 8.310 nan 0.000 0.518 73 V N 2.288 122.229 119.914 0.045 0.000 2.841 73 V HA 0.485 4.606 4.120 0.001 0.000 0.310 73 V C -2.840 173.356 176.094 0.171 0.000 1.090 73 V CA -2.312 60.037 62.300 0.082 0.000 0.930 73 V CB 1.857 33.733 31.823 0.089 0.000 1.014 73 V HN 0.028 nan 8.190 nan 0.000 0.425 74 P HA 0.157 nan 4.420 nan 0.000 0.265 74 P C -1.016 176.385 177.300 0.168 0.000 1.187 74 P CA -0.000 63.108 63.100 0.014 0.000 0.766 74 P CB 0.404 31.844 31.700 -0.433 0.000 0.820 75 L N 4.509 125.791 121.223 0.098 0.000 2.333 75 L HA 0.482 4.823 4.340 0.001 0.000 0.280 75 L C -0.959 175.978 176.870 0.112 0.000 1.004 75 L CA -0.335 54.453 54.840 -0.087 0.000 0.820 75 L CB 0.821 42.472 42.059 -0.681 0.000 1.247 75 L HN 0.227 nan 8.230 nan 0.000 0.416 76 I N 6.050 126.672 120.570 0.086 0.000 2.304 76 I HA 0.222 4.392 4.170 0.001 0.000 0.291 76 I C -0.595 175.545 176.117 0.037 0.000 1.018 76 I CA -0.640 60.706 61.300 0.077 0.000 1.260 76 I CB 1.391 39.443 38.000 0.086 0.000 1.390 76 I HN 0.401 nan 8.210 nan 0.000 0.475 77 L N 7.440 128.672 121.223 0.014 0.000 2.283 77 L HA 0.274 4.614 4.340 0.001 0.000 0.287 77 L C 0.067 176.914 176.870 -0.037 0.000 1.073 77 L CA -0.460 54.380 54.840 -0.000 0.000 0.822 77 L CB 0.652 42.700 42.059 -0.018 0.000 1.186 77 L HN 0.499 nan 8.230 nan 0.000 0.436 78 K N 4.857 125.214 120.400 -0.072 0.000 2.315 78 K HA 0.199 4.520 4.320 0.001 0.000 0.291 78 K C 0.762 177.251 176.600 -0.186 0.000 1.074 78 K CA 0.144 56.285 56.287 -0.242 0.000 0.936 78 K CB 0.314 32.621 32.500 -0.322 0.000 1.049 78 K HN 0.688 nan 8.250 nan 0.000 0.471 79 L N 2.293 123.419 121.223 -0.161 0.000 2.179 79 L HA -0.038 4.303 4.340 0.001 0.000 0.208 79 L C 0.715 177.525 176.870 -0.100 0.000 1.096 79 L CA 0.303 55.101 54.840 -0.070 0.000 0.779 79 L CB -0.489 41.592 42.059 0.035 0.000 0.922 79 L HN 0.665 nan 8.230 nan 0.000 0.443 80 N N 0.409 118.970 118.700 -0.231 0.000 2.384 80 N HA 0.536 5.277 4.740 0.001 0.000 0.301 80 N C -0.511 174.805 175.510 -0.322 0.000 1.133 80 N CA -0.322 52.545 53.050 -0.305 0.000 0.853 80 N CB 1.959 40.133 38.487 -0.522 0.000 1.241 80 N HN -0.042 nan 8.380 nan 0.000 0.502 81 G N -0.503 108.150 108.800 -0.245 0.000 2.733 81 G HA2 0.579 4.539 3.960 0.001 0.000 0.297 81 G HA3 0.579 4.539 3.960 0.001 0.000 0.297 81 G C -1.359 173.440 174.900 -0.168 0.000 1.422 81 G CA -0.965 44.015 45.100 -0.199 0.000 0.942 81 G HN 0.911 nan 8.290 nan 0.000 0.510 82 K N -1.161 119.164 120.400 -0.124 0.000 2.409 82 K HA 0.879 5.199 4.320 0.001 0.000 0.252 82 K C -0.333 176.236 176.600 -0.051 0.000 1.036 82 K CA -0.807 55.409 56.287 -0.119 0.000 0.871 82 K CB 1.970 34.387 32.500 -0.138 0.000 1.374 82 K HN 0.645 nan 8.250 nan 0.000 0.459 83 T N -2.640 111.900 114.554 -0.025 0.000 2.950 83 T HA 0.220 4.571 4.350 0.001 0.000 0.288 83 T C 0.991 175.741 174.700 0.084 0.000 1.035 83 T CA -0.280 61.839 62.100 0.033 0.000 1.028 83 T CB 1.319 70.205 68.868 0.031 0.000 1.109 83 T HN 0.717 nan 8.240 nan 0.000 0.514 84 T N -0.210 114.394 114.554 0.084 0.000 3.085 84 T HA 0.087 4.437 4.350 0.001 0.000 0.263 84 T C 1.849 176.581 174.700 0.054 0.000 1.127 84 T CA 0.267 62.409 62.100 0.069 0.000 1.103 84 T CB -0.618 68.273 68.868 0.037 0.000 0.921 84 T HN 0.539 nan 8.240 nan 0.000 0.510 85 L N -0.660 120.600 121.223 0.062 0.000 2.201 85 L HA 0.148 4.489 4.340 0.001 0.000 0.212 85 L C 1.270 178.181 176.870 0.068 0.000 1.105 85 L CA 0.350 55.219 54.840 0.049 0.000 0.775 85 L CB -0.665 41.420 42.059 0.042 0.000 0.913 85 L HN 0.315 nan 8.230 nan 0.000 0.440 86 Y N 1.132 121.417 120.300 -0.025 0.000 2.511 86 Y HA -0.077 4.473 4.550 0.001 0.000 0.332 86 Y C 1.055 176.937 175.900 -0.030 0.000 1.177 86 Y CA 0.407 58.490 58.100 -0.028 0.000 1.422 86 Y CB 0.254 38.691 38.460 -0.038 0.000 1.271 86 Y HN 0.014 nan 8.280 nan 0.000 0.550 87 N N 2.657 120.968 118.700 -0.648 0.000 2.197 87 N HA 0.165 4.905 4.740 0.001 0.000 0.201 87 N C 0.588 175.712 175.510 -0.642 0.000 1.148 87 N CA -0.035 52.715 53.050 -0.499 0.000 0.883 87 N CB 0.277 38.599 38.487 -0.275 0.000 1.012 87 N HN 0.852 nan 8.380 nan 0.000 0.507 88 G N 0.409 108.462 108.800 -1.245 0.000 2.570 88 G HA2 0.039 4.000 3.960 0.001 0.000 0.276 88 G HA3 0.039 4.000 3.960 0.001 0.000 0.276 88 G C 0.016 174.835 174.900 -0.135 0.000 1.346 88 G CA -0.360 44.413 45.100 -0.544 0.000 1.034 88 G HN 0.105 nan 8.290 nan 0.000 0.512 89 E N 0.907 121.179 120.200 0.119 0.000 2.558 89 E HA 0.042 4.393 4.350 0.001 0.000 0.255 89 E C -2.033 174.809 176.600 0.403 0.000 0.968 89 E CA -0.891 55.617 56.400 0.180 0.000 0.939 89 E CB 0.363 30.093 29.700 0.049 0.000 0.921 89 E HN 0.061 nan 8.360 nan 0.000 0.477 90 P HA -0.044 nan 4.420 nan 0.000 0.261 90 P C -0.553 176.806 177.300 0.098 0.000 1.183 90 P CA 0.409 63.514 63.100 0.008 0.000 0.761 90 P CB 0.550 32.016 31.700 -0.391 0.000 0.785 91 V N 2.945 122.845 119.914 -0.024 0.000 3.048 91 V HA 0.644 4.765 4.120 0.001 0.000 0.303 91 V C -1.372 174.621 176.094 -0.170 0.000 1.214 91 V CA -0.407 61.835 62.300 -0.096 0.000 0.984 91 V CB 2.551 34.087 31.823 -0.479 0.000 1.054 91 V HN 0.437 nan 8.190 nan 0.000 0.430 92 S N 4.304 119.924 115.700 -0.133 0.000 2.677 92 S HA 0.747 5.218 4.470 0.001 0.000 0.283 92 S C -0.999 173.426 174.600 -0.291 0.000 1.159 92 S CA -0.062 58.003 58.200 -0.225 0.000 1.001 92 S CB 1.291 64.375 63.200 -0.194 0.000 1.032 92 S HN 1.756 nan 8.310 nan 0.000 0.487 93 V N 2.709 122.478 119.914 -0.241 0.000 2.850 93 V HA 0.986 5.106 4.120 0.001 0.000 0.315 93 V C 0.519 176.557 176.094 -0.094 0.000 1.064 93 V CA -0.939 61.274 62.300 -0.144 0.000 0.979 93 V CB 1.027 32.759 31.823 -0.153 0.000 1.039 93 V HN 1.102 nan 8.190 nan 0.000 0.452 94 A N 2.691 125.528 122.820 0.028 0.000 2.520 94 A HA 0.355 4.675 4.320 0.001 0.000 0.245 94 A C 0.756 178.322 177.584 -0.030 0.000 1.072 94 A CA 0.387 52.444 52.037 0.033 0.000 0.761 94 A CB -0.687 18.360 19.000 0.078 0.000 1.004 94 A HN 1.335 nan 8.150 nan 0.000 0.499 95 N N 0.443 119.115 118.700 -0.048 0.000 2.203 95 N HA 0.227 4.967 4.740 0.001 0.000 0.207 95 N C -0.319 175.170 175.510 -0.035 0.000 1.130 95 N CA 0.028 53.050 53.050 -0.047 0.000 0.861 95 N CB 0.475 38.926 38.487 -0.059 0.000 1.005 95 N HN 0.485 nan 8.380 nan 0.000 0.507 96 C N 0.389 119.671 119.300 -0.030 0.000 3.082 96 C HA 0.731 5.192 4.460 0.001 0.000 0.324 96 C C -0.501 174.469 174.990 -0.033 0.000 1.210 96 C CA -0.648 58.351 59.018 -0.032 0.000 1.366 96 C CB 0.873 28.592 27.740 -0.034 0.000 1.756 96 C HN 0.520 nan 8.230 nan 0.000 0.485 97 S N 2.966 118.638 115.700 -0.046 0.000 2.646 97 S HA 0.481 4.951 4.470 0.001 0.000 0.276 97 S C 0.878 175.414 174.600 -0.107 0.000 1.222 97 S CA -0.419 57.745 58.200 -0.061 0.000 1.014 97 S CB 1.357 64.525 63.200 -0.054 0.000 0.991 97 S HN 0.804 nan 8.310 nan 0.000 0.533 98 V N 1.410 121.251 119.914 -0.123 0.000 2.332 98 V HA -0.178 3.943 4.120 0.001 0.000 0.248 98 V C 2.785 178.599 176.094 -0.467 0.000 1.055 98 V CA 2.411 64.588 62.300 -0.204 0.000 1.038 98 V CB -1.210 30.549 31.823 -0.105 0.000 0.651 98 V HN 1.073 nan 8.190 nan 0.000 0.450 99 E N 0.110 119.951 120.200 -0.599 0.000 2.085 99 E HA -0.289 4.061 4.350 0.001 0.000 0.194 99 E C 2.158 178.527 176.600 -0.384 0.000 0.994 99 E CA 1.876 57.798 56.400 -0.795 0.000 0.801 99 E CB -0.086 29.399 29.700 -0.358 0.000 0.743 99 E HN 0.727 nan 8.360 nan 0.000 0.453 100 E N -0.094 119.977 120.200 -0.215 0.000 2.107 100 E HA -0.143 4.208 4.350 0.001 0.000 0.191 100 E C 2.028 178.563 176.600 -0.109 0.000 0.982 100 E CA 0.719 57.047 56.400 -0.119 0.000 0.809 100 E CB -0.108 29.549 29.700 -0.072 0.000 0.756 100 E HN 0.366 nan 8.360 nan 0.000 0.459 101 A N 0.995 123.736 122.820 -0.131 0.000 1.908 101 A HA -0.192 4.129 4.320 0.001 0.000 0.218 101 A C 2.500 180.028 177.584 -0.093 0.000 1.181 101 A CA 1.387 53.366 52.037 -0.096 0.000 0.627 101 A CB -0.823 18.123 19.000 -0.090 0.000 0.818 101 A HN 0.130 nan 8.150 nan 0.000 0.445 102 V N -0.491 119.324 119.914 -0.165 0.000 2.287 102 V HA -0.238 3.882 4.120 0.001 0.000 0.248 102 V C 2.795 178.863 176.094 -0.043 0.000 1.053 102 V CA 2.400 64.632 62.300 -0.112 0.000 1.027 102 V CB -0.829 30.873 31.823 -0.201 0.000 0.646 102 V HN 0.658 nan 8.190 nan 0.000 0.447 103 S N -0.716 114.949 115.700 -0.059 0.000 2.399 103 S HA -0.063 4.408 4.470 0.001 0.000 0.231 103 S C 1.672 176.287 174.600 0.026 0.000 1.022 103 S CA 1.225 59.420 58.200 -0.009 0.000 0.983 103 S CB -0.299 62.889 63.200 -0.020 0.000 0.803 103 S HN 0.549 nan 8.310 nan 0.000 0.480 104 L N 0.433 121.669 121.223 0.021 0.000 2.599 104 L HA 0.251 4.591 4.340 0.001 0.000 0.230 104 L C 1.625 178.562 176.870 0.111 0.000 1.141 104 L CA 0.482 55.362 54.840 0.066 0.000 0.877 104 L CB -0.246 41.839 42.059 0.043 0.000 1.009 104 L HN 0.543 nan 8.230 nan 0.000 0.447 105 G N -0.169 108.684 108.800 0.089 0.000 2.141 105 G HA2 -0.229 3.732 3.960 0.001 0.000 0.231 105 G HA3 -0.229 3.732 3.960 0.001 0.000 0.231 105 G C 0.369 175.287 174.900 0.031 0.000 0.984 105 G CA -0.106 45.081 45.100 0.144 0.000 0.660 105 G HN 0.459 nan 8.290 nan 0.000 0.525 106 A N 0.041 122.839 122.820 -0.037 0.000 2.462 106 A HA 0.700 5.020 4.320 0.001 0.000 0.243 106 A C 1.367 178.984 177.584 0.056 0.000 1.076 106 A CA 1.189 53.204 52.037 -0.038 0.000 0.773 106 A CB 0.554 19.538 19.000 -0.026 0.000 1.010 106 A HN 0.907 nan 8.150 nan 0.000 0.493 107 S N 0.167 115.946 115.700 0.131 0.000 2.524 107 S HA 0.505 4.975 4.470 0.001 0.000 0.215 107 S C 0.488 175.285 174.600 0.328 0.000 0.986 107 S CA 0.554 58.874 58.200 0.201 0.000 0.911 107 S CB 0.003 63.284 63.200 0.135 0.000 0.805 107 S HN 1.388 nan 8.310 nan 0.000 0.501 108 A N 0.856 123.845 122.820 0.282 0.000 2.601 108 A HA 0.683 5.004 4.320 0.001 0.000 0.291 108 A C -1.199 176.455 177.584 0.116 0.000 1.075 108 A CA -0.769 51.401 52.037 0.222 0.000 0.671 108 A CB 0.765 19.919 19.000 0.256 0.000 1.277 108 A HN 0.444 nan 8.150 nan 0.000 0.417 109 V N -1.254 118.710 119.914 0.082 0.000 2.715 109 V HA 1.000 5.120 4.120 0.001 0.000 0.310 109 V C 0.236 176.364 176.094 0.056 0.000 1.054 109 V CA -0.015 62.311 62.300 0.042 0.000 0.928 109 V CB 1.430 33.261 31.823 0.015 0.000 1.007 109 V HN 1.862 nan 8.190 nan 0.000 0.437 110 G N 1.488 110.286 108.800 -0.003 0.000 2.482 110 G HA2 0.682 4.642 3.960 0.001 0.000 0.317 110 G HA3 0.682 4.642 3.960 0.001 0.000 0.317 110 G C -2.074 172.722 174.900 -0.172 0.000 1.241 110 G CA -0.778 44.279 45.100 -0.073 0.000 0.967 110 G HN 1.131 nan 8.290 nan 0.000 0.482 111 Y N 0.437 120.555 120.300 -0.303 0.000 2.399 111 Y HA 0.473 5.024 4.550 0.001 0.000 0.327 111 Y C -0.163 175.547 175.900 -0.317 0.000 1.111 111 Y CA -0.597 57.313 58.100 -0.316 0.000 1.047 111 Y CB 1.978 40.333 38.460 -0.174 0.000 1.259 111 Y HN 0.600 nan 8.280 nan 0.000 0.434 112 T N 7.179 121.222 114.554 -0.852 0.000 2.817 112 T HA 0.536 4.887 4.350 0.001 0.000 0.293 112 T C -0.175 174.086 174.700 -0.731 0.000 0.964 112 T CA -0.270 61.388 62.100 -0.737 0.000 1.085 112 T CB -0.018 68.367 68.868 -0.805 0.000 0.921 112 T HN 0.531 nan 8.240 nan 0.000 0.502 113 I N -0.131 120.168 120.570 -0.452 0.000 2.603 113 I HA 0.594 4.765 4.170 0.001 0.000 0.300 113 I C -1.372 174.494 176.117 -0.418 0.000 1.017 113 I CA -1.350 59.773 61.300 -0.295 0.000 1.098 113 I CB 1.579 39.654 38.000 0.125 0.000 1.279 113 I HN 0.442 nan 8.210 nan 0.000 0.437 114 Y N 3.939 124.255 120.300 0.028 0.000 2.915 114 Y HA 0.480 5.031 4.550 0.001 0.000 0.350 114 Y C -2.470 173.436 175.900 0.009 0.000 1.061 114 Y CA -2.996 55.136 58.100 0.052 0.000 1.179 114 Y CB 0.138 38.621 38.460 0.038 0.000 1.180 114 Y HN 0.385 nan 8.280 nan 0.000 0.605 115 P HA 0.074 nan 4.420 nan 0.000 0.264 115 P C 1.105 178.430 177.300 0.042 0.000 1.183 115 P CA 1.722 64.875 63.100 0.088 0.000 0.763 115 P CB 0.835 32.568 31.700 0.056 0.000 0.807 116 G N 1.653 110.458 108.800 0.008 0.000 2.258 116 G HA2 -0.267 3.694 3.960 0.001 0.000 0.233 116 G HA3 -0.267 3.694 3.960 0.001 0.000 0.233 116 G C 0.615 175.526 174.900 0.018 0.000 1.006 116 G CA 0.216 45.324 45.100 0.013 0.000 0.620 116 G HN 0.787 nan 8.290 nan 0.000 0.511 117 S N 1.019 116.735 115.700 0.026 0.000 2.563 117 S HA 0.429 4.900 4.470 0.001 0.000 0.284 117 S C 1.994 176.585 174.600 -0.016 0.000 1.331 117 S CA 0.865 59.079 58.200 0.023 0.000 1.047 117 S CB 0.832 64.080 63.200 0.080 0.000 0.859 117 S HN 1.583 nan 8.310 nan 0.000 0.514 118 G N 2.842 111.609 108.800 -0.055 0.000 2.485 118 G HA2 -0.160 3.801 3.960 0.001 0.000 0.221 118 G HA3 -0.160 3.801 3.960 0.001 0.000 0.221 118 G C 0.709 175.479 174.900 -0.217 0.000 1.115 118 G CA 0.557 45.579 45.100 -0.130 0.000 0.751 118 G HN 0.758 nan 8.290 nan 0.000 0.567 119 F N 0.749 120.610 119.950 -0.148 0.000 2.645 119 F HA 0.180 4.708 4.527 0.001 0.000 0.300 119 F C 2.217 177.642 175.800 -0.625 0.000 1.115 119 F CA 0.139 57.828 58.000 -0.519 0.000 1.355 119 F CB 0.351 39.106 39.000 -0.408 0.000 1.026 119 F HN 0.346 nan 8.300 nan 0.000 0.536 120 E N 1.513 121.558 120.200 -0.259 0.000 2.118 120 E HA -0.255 4.095 4.350 0.001 0.000 0.195 120 E C 1.981 178.148 176.600 -0.722 0.000 0.992 120 E CA 1.877 57.974 56.400 -0.504 0.000 0.804 120 E CB -0.820 28.607 29.700 -0.456 0.000 0.741 120 E HN 0.681 nan 8.360 nan 0.000 0.458 121 W N 1.931 123.066 121.300 -0.274 0.000 2.342 121 W HA -0.151 4.509 4.660 0.001 0.000 0.297 121 W C 1.853 178.370 176.519 -0.004 0.000 1.213 121 W CA 1.177 58.463 57.345 -0.099 0.000 1.251 121 W CB -0.702 28.771 29.460 0.021 0.000 1.136 121 W HN 0.083 nan 8.180 nan 0.000 0.526 122 K N 0.803 120.785 120.400 -0.696 0.000 2.057 122 K HA -0.143 4.178 4.320 0.001 0.000 0.206 122 K C 2.295 178.787 176.600 -0.180 0.000 1.050 122 K CA 1.884 57.839 56.287 -0.554 0.000 0.935 122 K CB -0.314 31.611 32.500 -0.958 0.000 0.715 122 K HN 0.093 nan 8.250 nan 0.000 0.439 123 M N -0.226 119.267 119.600 -0.178 0.000 2.254 123 M HA -0.062 4.418 4.480 0.001 0.000 0.265 123 M C 1.595 178.031 176.300 0.226 0.000 1.066 123 M CA 1.010 56.346 55.300 0.060 0.000 1.123 123 M CB -0.052 32.565 32.600 0.028 0.000 1.388 123 M HN 0.052 nan 8.290 nan 0.000 0.425 124 F N 0.831 120.817 119.950 0.061 0.000 2.146 124 F HA -0.138 4.389 4.527 0.001 0.000 0.298 124 F C 2.331 178.150 175.800 0.032 0.000 1.096 124 F CA 1.120 59.151 58.000 0.051 0.000 1.275 124 F CB -1.224 37.829 39.000 0.088 0.000 1.008 124 F HN 0.223 nan 8.300 nan 0.000 0.480 125 E N 0.001 120.358 120.200 0.262 0.000 2.058 125 E HA -0.262 4.089 4.350 0.001 0.000 0.194 125 E C 2.201 178.843 176.600 0.070 0.000 0.997 125 E CA 1.570 58.076 56.400 0.177 0.000 0.801 125 E CB -0.174 29.660 29.700 0.223 0.000 0.746 125 E HN 0.458 nan 8.360 nan 0.000 0.450 126 E N 0.256 120.474 120.200 0.030 0.000 2.072 126 E HA -0.187 4.164 4.350 0.001 0.000 0.190 126 E C 2.138 178.588 176.600 -0.250 0.000 0.982 126 E CA 0.475 56.832 56.400 -0.072 0.000 0.803 126 E CB -0.007 29.679 29.700 -0.023 0.000 0.755 126 E HN 0.086 nan 8.360 nan 0.000 0.453 127 L N 0.984 121.999 121.223 -0.346 0.000 2.129 127 L HA -0.173 4.167 4.340 0.001 0.000 0.212 127 L C 2.171 178.910 176.870 -0.218 0.000 1.087 127 L CA 2.093 56.662 54.840 -0.452 0.000 0.757 127 L CB -0.769 41.131 42.059 -0.265 0.000 0.896 127 L HN 0.212 nan 8.230 nan 0.000 0.434 128 A N -0.506 122.254 122.820 -0.100 0.000 1.883 128 A HA -0.242 4.079 4.320 0.001 0.000 0.217 128 A C 2.436 179.983 177.584 -0.062 0.000 1.186 128 A CA 1.957 53.959 52.037 -0.058 0.000 0.624 128 A CB -0.512 18.484 19.000 -0.007 0.000 0.822 128 A HN 0.514 nan 8.150 nan 0.000 0.444 129 R N -0.836 119.624 120.500 -0.067 0.000 2.075 129 R HA 0.025 4.365 4.340 0.001 0.000 0.232 129 R C 2.041 178.303 176.300 -0.064 0.000 1.126 129 R CA 1.429 57.500 56.100 -0.048 0.000 0.963 129 R CB -0.455 29.823 30.300 -0.037 0.000 0.858 129 R HN 0.567 nan 8.270 nan 0.000 0.435 130 I N 1.029 121.517 120.570 -0.136 0.000 2.226 130 I HA -0.273 3.897 4.170 0.001 0.000 0.245 130 I C 2.475 178.541 176.117 -0.086 0.000 1.100 130 I CA 1.117 62.332 61.300 -0.141 0.000 1.374 130 I CB -0.164 37.661 38.000 -0.292 0.000 1.057 130 I HN 0.017 nan 8.210 nan 0.000 0.413 131 K N 1.544 121.884 120.400 -0.101 0.000 2.032 131 K HA -0.222 4.099 4.320 0.001 0.000 0.209 131 K C 2.212 178.800 176.600 -0.021 0.000 1.048 131 K CA 1.664 57.916 56.287 -0.059 0.000 0.927 131 K CB -0.363 32.094 32.500 -0.071 0.000 0.712 131 K HN 0.076 nan 8.250 nan 0.000 0.441 132 R N 0.075 120.563 120.500 -0.019 0.000 2.091 132 R HA -0.144 4.196 4.340 0.001 0.000 0.238 132 R C 1.397 177.715 176.300 0.029 0.000 1.136 132 R CA 2.091 58.190 56.100 -0.002 0.000 0.959 132 R CB -0.308 29.988 30.300 -0.006 0.000 0.856 132 R HN 0.282 nan 8.270 nan 0.000 0.437 133 D N 0.109 120.546 120.400 0.061 0.000 2.117 133 D HA -0.091 4.550 4.640 0.001 0.000 0.198 133 D C 1.746 178.183 176.300 0.229 0.000 0.982 133 D CA 1.384 55.488 54.000 0.173 0.000 0.828 133 D CB -0.281 40.631 40.800 0.188 0.000 0.967 133 D HN 0.368 nan 8.370 nan 0.000 0.464 134 A N 0.669 123.562 122.820 0.122 0.000 1.892 134 A HA -0.190 4.130 4.320 0.001 0.000 0.218 134 A C 2.536 180.187 177.584 0.110 0.000 1.188 134 A CA 1.600 53.705 52.037 0.113 0.000 0.631 134 A CB -0.854 18.177 19.000 0.051 0.000 0.822 134 A HN 0.161 nan 8.150 nan 0.000 0.447 135 V N 0.335 120.286 119.914 0.062 0.000 2.295 135 V HA -0.283 3.838 4.120 0.001 0.000 0.246 135 V C 2.560 178.665 176.094 0.018 0.000 1.049 135 V CA 2.438 64.758 62.300 0.034 0.000 1.024 135 V CB -0.715 31.112 31.823 0.008 0.000 0.648 135 V HN 0.759 nan 8.190 nan 0.000 0.447 136 K N -0.227 120.169 120.400 -0.007 0.000 2.063 136 K HA -0.177 4.144 4.320 0.001 0.000 0.208 136 K C 1.742 178.207 176.600 -0.226 0.000 1.048 136 K CA 2.003 58.201 56.287 -0.148 0.000 0.928 136 K CB -0.235 32.130 32.500 -0.225 0.000 0.713 136 K HN 0.426 nan 8.250 nan 0.000 0.442 137 F N 0.971 120.927 119.950 0.011 0.000 2.765 137 F HA 0.120 4.648 4.527 0.001 0.000 0.302 137 F C -0.002 175.814 175.800 0.027 0.000 1.111 137 F CA 0.209 58.221 58.000 0.018 0.000 1.359 137 F CB 0.120 39.131 39.000 0.019 0.000 1.097 137 F HN 0.151 nan 8.300 nan 0.000 0.577 138 D N 1.010 121.502 120.400 0.153 0.000 2.723 138 D HA -0.192 4.448 4.640 0.001 0.000 0.236 138 D C -1.011 175.370 176.300 0.135 0.000 1.138 138 D CA 0.378 54.445 54.000 0.113 0.000 0.676 138 D CB -1.016 39.834 40.800 0.083 0.000 1.069 138 D HN -0.027 nan 8.370 nan 0.000 0.430 139 L N 0.552 121.865 121.223 0.149 0.000 2.333 139 L HA 0.547 4.887 4.340 0.001 0.000 0.280 139 L C -1.978 174.972 176.870 0.134 0.000 1.004 139 L CA -1.943 52.986 54.840 0.147 0.000 0.820 139 L CB 1.636 43.772 42.059 0.129 0.000 1.247 139 L HN -0.147 nan 8.230 nan 0.000 0.416 140 P HA 0.082 nan 4.420 nan 0.000 0.266 140 P C -1.049 176.294 177.300 0.073 0.000 1.195 140 P CA -0.240 62.940 63.100 0.133 0.000 0.768 140 P CB 0.511 32.365 31.700 0.257 0.000 0.838 141 L N 4.863 126.089 121.223 0.005 0.000 2.287 141 L HA 0.399 4.739 4.340 0.001 0.000 0.287 141 L C -1.096 175.733 176.870 -0.068 0.000 1.022 141 L CA -0.341 54.492 54.840 -0.012 0.000 0.814 141 L CB 1.183 43.230 42.059 -0.021 0.000 1.217 141 L HN 0.030 nan 8.230 nan 0.000 0.420 142 V N 6.217 126.122 119.914 -0.015 0.000 2.357 142 V HA 0.444 4.564 4.120 0.001 0.000 0.284 142 V C -0.162 176.036 176.094 0.174 0.000 1.018 142 V CA -0.675 61.608 62.300 -0.029 0.000 0.841 142 V CB 1.523 33.347 31.823 0.002 0.000 0.991 142 V HN 0.534 nan 8.190 nan 0.000 0.437 143 V N 4.399 124.357 119.914 0.072 0.000 2.394 143 V HA 0.330 4.451 4.120 0.001 0.000 0.282 143 V C -0.240 175.929 176.094 0.124 0.000 1.031 143 V CA -0.561 61.821 62.300 0.136 0.000 0.881 143 V CB 1.653 33.498 31.823 0.036 0.000 0.982 143 V HN 0.836 nan 8.190 nan 0.000 0.451 144 W N 3.502 124.598 121.300 -0.339 0.000 2.416 144 W HA 0.289 4.949 4.660 0.001 0.000 0.318 144 W C 0.489 176.584 176.519 -0.708 0.000 1.150 144 W CA -0.353 56.607 57.345 -0.641 0.000 1.392 144 W CB 1.432 30.380 29.460 -0.852 0.000 1.311 144 W HN 0.474 nan 8.180 nan 0.000 0.436 145 S N 4.608 120.128 115.700 -0.300 0.000 2.434 145 S HA 0.415 4.886 4.470 0.001 0.000 0.318 145 S C -0.875 173.838 174.600 0.189 0.000 1.062 145 S CA -0.480 57.676 58.200 -0.073 0.000 1.116 145 S CB -0.145 63.069 63.200 0.024 0.000 0.977 145 S HN 0.267 nan 8.310 nan 0.000 0.480 146 F N 5.612 125.625 119.950 0.105 0.000 2.564 146 F HA 0.398 4.926 4.527 0.001 0.000 0.361 146 F C -2.393 173.541 175.800 0.225 0.000 1.161 146 F CA -3.141 54.967 58.000 0.179 0.000 1.198 146 F CB 0.666 39.824 39.000 0.263 0.000 1.424 146 F HN 0.288 nan 8.300 nan 0.000 0.517 147 P HA 0.111 nan 4.420 nan 0.000 0.262 147 P C -0.179 177.247 177.300 0.211 0.000 1.182 147 P CA 0.405 63.633 63.100 0.213 0.000 0.761 147 P CB 0.641 32.413 31.700 0.120 0.000 0.795 148 R N 2.185 122.794 120.500 0.182 0.000 2.633 148 R HA 0.525 4.866 4.340 0.001 0.000 0.255 148 R C -0.516 175.813 176.300 0.048 0.000 1.106 148 R CA 0.039 56.198 56.100 0.098 0.000 0.959 148 R CB 1.253 31.593 30.300 0.067 0.000 1.259 148 R HN 0.742 nan 8.270 nan 0.000 0.453 149 G N 1.384 110.192 108.800 0.013 0.000 2.728 149 G HA2 0.254 4.215 3.960 0.001 0.000 0.294 149 G HA3 0.254 4.215 3.960 0.001 0.000 0.294 149 G C 0.486 175.395 174.900 0.014 0.000 1.342 149 G CA -0.227 44.875 45.100 0.003 0.000 0.866 149 G HN 1.635 nan 8.290 nan 0.000 0.534 150 G N -0.451 108.353 108.800 0.006 0.000 2.611 150 G HA2 -0.280 3.681 3.960 0.001 0.000 0.301 150 G HA3 -0.280 3.681 3.960 0.001 0.000 0.301 150 G C 1.077 175.988 174.900 0.019 0.000 1.233 150 G CA 1.425 46.533 45.100 0.013 0.000 0.993 150 G HN 1.591 nan 8.290 nan 0.000 0.553 151 K N -0.034 120.385 120.400 0.031 0.000 2.459 151 K HA 0.290 4.611 4.320 0.001 0.000 0.193 151 K C 0.850 177.476 176.600 0.043 0.000 1.030 151 K CA 0.309 56.619 56.287 0.039 0.000 1.026 151 K CB 0.331 32.864 32.500 0.054 0.000 0.809 151 K HN 0.268 nan 8.250 nan 0.000 0.504 152 V N 2.824 122.763 119.914 0.042 0.000 2.446 152 V HA -0.060 4.060 4.120 0.001 0.000 0.276 152 V C 1.356 177.470 176.094 0.033 0.000 1.030 152 V CA 0.057 62.385 62.300 0.048 0.000 1.033 152 V CB 0.756 32.611 31.823 0.054 0.000 0.993 152 V HN 0.081 nan 8.190 nan 0.000 0.477 153 V N 2.057 121.992 119.914 0.034 0.000 2.627 153 V HA 0.317 4.438 4.120 0.001 0.000 0.239 153 V C 0.857 176.963 176.094 0.019 0.000 1.077 153 V CA 0.389 62.701 62.300 0.021 0.000 1.103 153 V CB -0.093 31.741 31.823 0.018 0.000 0.802 153 V HN 0.696 nan 8.190 nan 0.000 0.482 154 N N 1.060 119.777 118.700 0.028 0.000 2.469 154 N HA 0.247 4.988 4.740 0.001 0.000 0.253 154 N C 0.609 176.141 175.510 0.037 0.000 0.970 154 N CA -0.115 52.949 53.050 0.024 0.000 0.940 154 N CB 1.388 39.887 38.487 0.021 0.000 1.128 154 N HN 0.439 nan 8.380 nan 0.000 0.503 155 E N 0.888 121.105 120.200 0.029 0.000 2.274 155 E HA -0.098 4.253 4.350 0.001 0.000 0.194 155 E C 0.586 177.217 176.600 0.052 0.000 0.996 155 E CA 1.276 57.702 56.400 0.043 0.000 0.840 155 E CB 0.201 29.910 29.700 0.014 0.000 0.772 155 E HN 0.760 nan 8.360 nan 0.000 0.491 156 T N -1.704 112.869 114.554 0.031 0.000 3.122 156 T HA 0.417 4.768 4.350 0.001 0.000 0.250 156 T C 0.629 175.348 174.700 0.032 0.000 1.067 156 T CA -0.161 61.955 62.100 0.028 0.000 0.966 156 T CB 0.348 69.209 68.868 -0.011 0.000 1.002 156 T HN 0.064 nan 8.240 nan 0.000 0.542 157 A N 3.475 126.324 122.820 0.048 0.000 2.511 157 A HA 0.445 4.766 4.320 0.001 0.000 0.242 157 A C -0.510 177.126 177.584 0.087 0.000 1.069 157 A CA -1.280 50.789 52.037 0.054 0.000 0.763 157 A CB 0.318 19.353 19.000 0.059 0.000 1.001 157 A HN 0.202 nan 8.150 nan 0.000 0.498 158 P HA -0.233 nan 4.420 nan 0.000 0.215 158 P C 1.165 178.572 177.300 0.179 0.000 1.153 158 P CA 1.714 64.891 63.100 0.128 0.000 0.853 158 P CB 0.055 31.814 31.700 0.098 0.000 0.788 159 E N -0.027 120.268 120.200 0.157 0.000 2.204 159 E HA -0.121 4.229 4.350 0.001 0.000 0.194 159 E C 1.873 178.605 176.600 0.219 0.000 0.989 159 E CA 0.993 57.505 56.400 0.186 0.000 0.824 159 E CB -0.792 28.990 29.700 0.138 0.000 0.756 159 E HN 0.175 nan 8.360 nan 0.000 0.477 160 I N 1.420 122.108 120.570 0.196 0.000 2.333 160 I HA -0.135 4.035 4.170 0.001 0.000 0.246 160 I C 2.639 178.884 176.117 0.213 0.000 1.106 160 I CA 0.506 61.935 61.300 0.214 0.000 1.411 160 I CB -0.938 37.154 38.000 0.153 0.000 1.082 160 I HN -0.011 nan 8.210 nan 0.000 0.420 161 V N 1.445 121.473 119.914 0.189 0.000 2.358 161 V HA -0.181 3.939 4.120 0.001 0.000 0.246 161 V C 2.839 179.018 176.094 0.141 0.000 1.047 161 V CA 1.621 64.035 62.300 0.190 0.000 1.035 161 V CB -1.051 30.910 31.823 0.231 0.000 0.658 161 V HN 0.415 nan 8.190 nan 0.000 0.452 162 A N -1.281 121.617 122.820 0.129 0.000 1.902 162 A HA -0.264 4.057 4.320 0.001 0.000 0.217 162 A C 2.196 179.816 177.584 0.061 0.000 1.181 162 A CA 1.949 53.995 52.037 0.015 0.000 0.623 162 A CB -0.832 18.199 19.000 0.052 0.000 0.818 162 A HN 0.627 nan 8.150 nan 0.000 0.443 163 Y N 0.040 120.360 120.300 0.033 0.000 2.128 163 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 163 Y C 2.842 178.763 175.900 0.035 0.000 1.154 163 Y CA 0.860 58.983 58.100 0.039 0.000 1.149 163 Y CB -0.159 38.349 38.460 0.080 0.000 0.976 163 Y HN 0.401 nan 8.280 nan 0.000 0.505 164 A N 0.288 123.245 122.820 0.228 0.000 1.892 164 A HA -0.289 4.032 4.320 0.001 0.000 0.218 164 A C 2.319 179.955 177.584 0.085 0.000 1.188 164 A CA 2.037 54.160 52.037 0.144 0.000 0.631 164 A CB -1.377 17.728 19.000 0.176 0.000 0.822 164 A HN 0.577 nan 8.150 nan 0.000 0.447 165 A N -0.807 122.037 122.820 0.040 0.000 1.902 165 A HA -0.131 4.189 4.320 0.001 0.000 0.217 165 A C 2.204 179.754 177.584 -0.056 0.000 1.181 165 A CA 2.099 54.108 52.037 -0.046 0.000 0.623 165 A CB -0.423 18.495 19.000 -0.136 0.000 0.818 165 A HN 0.412 nan 8.150 nan 0.000 0.443 166 R N 0.241 120.722 120.500 -0.032 0.000 2.075 166 R HA 0.029 4.370 4.340 0.001 0.000 0.232 166 R C 1.759 178.065 176.300 0.010 0.000 1.126 166 R CA 1.603 57.681 56.100 -0.037 0.000 0.963 166 R CB -0.914 29.361 30.300 -0.041 0.000 0.858 166 R HN 0.579 nan 8.270 nan 0.000 0.435 167 I N 0.226 120.843 120.570 0.079 0.000 2.208 167 I HA -0.274 3.896 4.170 0.001 0.000 0.245 167 I C 2.251 178.341 176.117 -0.044 0.000 1.097 167 I CA 1.514 62.831 61.300 0.028 0.000 1.363 167 I CB -0.414 37.611 38.000 0.041 0.000 1.051 167 I HN 0.226 nan 8.210 nan 0.000 0.413 168 A N 0.602 123.404 122.820 -0.031 0.000 1.933 168 A HA -0.208 4.113 4.320 0.001 0.000 0.218 168 A C 2.249 179.789 177.584 -0.073 0.000 1.175 168 A CA 1.585 53.590 52.037 -0.053 0.000 0.628 168 A CB -0.746 18.224 19.000 -0.050 0.000 0.814 168 A HN 0.414 nan 8.150 nan 0.000 0.444 169 L N 0.027 121.205 121.223 -0.074 0.000 2.017 169 L HA -0.133 4.207 4.340 0.001 0.000 0.208 169 L C 2.128 178.952 176.870 -0.076 0.000 1.073 169 L CA 2.397 57.189 54.840 -0.080 0.000 0.745 169 L CB -0.675 41.331 42.059 -0.087 0.000 0.894 169 L HN 0.405 nan 8.230 nan 0.000 0.432 170 E N -0.081 120.075 120.200 -0.074 0.000 2.110 170 E HA -0.184 4.166 4.350 0.001 0.000 0.193 170 E C 2.215 178.756 176.600 -0.100 0.000 0.988 170 E CA 1.488 57.842 56.400 -0.077 0.000 0.804 170 E CB -0.273 29.387 29.700 -0.067 0.000 0.745 170 E HN 0.563 nan 8.360 nan 0.000 0.458 171 L N -0.623 120.524 121.223 -0.126 0.000 2.554 171 L HA 0.094 4.435 4.340 0.001 0.000 0.226 171 L C 1.337 178.144 176.870 -0.104 0.000 1.137 171 L CA 0.586 55.336 54.840 -0.150 0.000 0.863 171 L CB 0.093 42.027 42.059 -0.209 0.000 0.985 171 L HN 0.260 nan 8.230 nan 0.000 0.451 172 G N -0.303 108.447 108.800 -0.085 0.000 2.159 172 G HA2 -0.154 3.806 3.960 0.001 0.000 0.170 172 G HA3 -0.154 3.806 3.960 0.001 0.000 0.170 172 G C 0.350 175.210 174.900 -0.067 0.000 1.007 172 G CA -0.239 44.820 45.100 -0.069 0.000 0.672 172 G HN 0.390 nan 8.290 nan 0.000 0.507 173 A N 0.204 122.978 122.820 -0.076 0.000 2.531 173 A HA 0.476 4.797 4.320 0.001 0.000 0.236 173 A C 1.172 178.695 177.584 -0.102 0.000 1.062 173 A CA 1.113 53.098 52.037 -0.087 0.000 0.760 173 A CB 0.299 19.242 19.000 -0.096 0.000 0.995 173 A HN 0.234 nan 8.150 nan 0.000 0.501 174 D N 0.403 120.727 120.400 -0.127 0.000 2.355 174 D HA 0.350 4.990 4.640 0.001 0.000 0.206 174 D C 0.608 176.747 176.300 -0.268 0.000 1.010 174 D CA 1.507 55.423 54.000 -0.139 0.000 0.875 174 D CB 0.365 41.114 40.800 -0.085 0.000 0.966 174 D HN 0.729 nan 8.370 nan 0.000 0.512 175 A N 0.500 123.084 122.820 -0.394 0.000 2.609 175 A HA 0.734 5.054 4.320 0.001 0.000 0.291 175 A C -1.072 176.306 177.584 -0.345 0.000 1.096 175 A CA -0.767 50.969 52.037 -0.502 0.000 0.684 175 A CB 1.707 20.025 19.000 -1.137 0.000 1.282 175 A HN 0.069 nan 8.150 nan 0.000 0.412 176 M N -0.161 119.269 119.600 -0.283 0.000 2.631 176 M HA 0.759 5.239 4.480 0.001 0.000 0.288 176 M C -1.047 175.104 176.300 -0.248 0.000 1.260 176 M CA -0.669 54.500 55.300 -0.220 0.000 0.842 176 M CB 2.264 34.779 32.600 -0.141 0.000 1.743 176 M HN 0.561 nan 8.290 nan 0.000 0.461 177 K N 2.963 123.184 120.400 -0.299 0.000 2.463 177 K HA 0.759 5.080 4.320 0.001 0.000 0.255 177 K C -1.664 174.887 176.600 -0.082 0.000 0.942 177 K CA -0.621 55.471 56.287 -0.324 0.000 0.814 177 K CB 1.702 33.690 32.500 -0.854 0.000 1.122 177 K HN 0.882 nan 8.250 nan 0.000 0.425 178 I N -0.401 120.253 120.570 0.139 0.000 3.074 178 I HA 0.507 4.677 4.170 0.001 0.000 0.310 178 I C -0.933 175.411 176.117 0.380 0.000 1.153 178 I CA -1.270 60.236 61.300 0.344 0.000 0.993 178 I CB 2.031 40.188 38.000 0.262 0.000 1.237 178 I HN 0.368 nan 8.210 nan 0.000 0.443 179 K N 1.862 122.465 120.400 0.339 0.000 2.237 179 K HA 0.232 4.553 4.320 0.001 0.000 0.270 179 K C -1.155 175.600 176.600 0.258 0.000 1.015 179 K CA -0.467 55.936 56.287 0.193 0.000 0.949 179 K CB 0.887 33.414 32.500 0.045 0.000 0.976 179 K HN 0.484 nan 8.250 nan 0.000 0.472 180 Y N 1.627 121.869 120.300 -0.096 0.000 2.319 180 Y HA -0.056 4.495 4.550 0.001 0.000 0.328 180 Y C 1.519 177.352 175.900 -0.112 0.000 1.133 180 Y CA -0.122 57.758 58.100 -0.367 0.000 1.265 180 Y CB 0.864 39.041 38.460 -0.471 0.000 1.218 180 Y HN 0.764 nan 8.280 nan 0.000 0.508 181 T N 0.422 114.688 114.554 -0.480 0.000 3.055 181 T HA 0.194 4.544 4.350 0.001 0.000 0.265 181 T C 1.371 175.746 174.700 -0.541 0.000 1.111 181 T CA 0.752 62.653 62.100 -0.330 0.000 1.118 181 T CB -0.391 68.413 68.868 -0.106 0.000 0.909 181 T HN 1.334 nan 8.240 nan 0.000 0.501 182 G N 1.589 109.659 108.800 -1.217 0.000 2.195 182 G HA2 -0.139 3.822 3.960 0.001 0.000 0.224 182 G HA3 -0.139 3.822 3.960 0.001 0.000 0.224 182 G C -0.315 174.277 174.900 -0.513 0.000 0.990 182 G CA 0.103 44.778 45.100 -0.709 0.000 0.639 182 G HN 1.011 nan 8.290 nan 0.000 0.514 183 D N -0.869 119.161 120.400 -0.618 0.000 2.837 183 D HA 0.395 5.036 4.640 0.001 0.000 0.220 183 D C -2.163 174.160 176.300 0.037 0.000 1.236 183 D CA -0.974 52.949 54.000 -0.128 0.000 0.838 183 D CB 2.227 42.990 40.800 -0.062 0.000 1.647 183 D HN 0.004 nan 8.370 nan 0.000 0.486 184 P HA -0.127 nan 4.420 nan 0.000 0.221 184 P C 1.250 178.676 177.300 0.210 0.000 1.150 184 P CA 0.701 63.957 63.100 0.261 0.000 0.800 184 P CB 0.412 32.221 31.700 0.181 0.000 0.787 185 K N 0.360 120.838 120.400 0.131 0.000 2.001 185 K HA -0.090 4.230 4.320 0.001 0.000 0.208 185 K C 2.123 178.801 176.600 0.131 0.000 1.048 185 K CA 2.346 58.696 56.287 0.105 0.000 0.932 185 K CB -1.114 31.419 32.500 0.055 0.000 0.715 185 K HN 0.218 nan 8.250 nan 0.000 0.437 186 T N -1.260 113.364 114.554 0.118 0.000 2.821 186 T HA -0.128 4.223 4.350 0.001 0.000 0.267 186 T C 1.969 176.814 174.700 0.241 0.000 1.046 186 T CA 0.886 63.075 62.100 0.147 0.000 1.139 186 T CB -0.559 68.360 68.868 0.086 0.000 0.871 186 T HN 0.122 nan 8.240 nan 0.000 0.454 187 F N 3.037 123.033 119.950 0.076 0.000 2.293 187 F HA 0.012 4.540 4.527 0.001 0.000 0.300 187 F C 2.648 178.531 175.800 0.139 0.000 1.086 187 F CA 0.926 58.997 58.000 0.119 0.000 1.375 187 F CB -0.432 38.691 39.000 0.206 0.000 1.045 187 F HN 0.361 nan 8.300 nan 0.000 0.516 188 S N -0.024 115.779 115.700 0.173 0.000 2.423 188 S HA -0.267 4.204 4.470 0.001 0.000 0.231 188 S C 2.160 176.819 174.600 0.098 0.000 1.014 188 S CA 0.891 59.144 58.200 0.088 0.000 0.965 188 S CB -1.566 61.712 63.200 0.130 0.000 0.785 188 S HN 0.716 nan 8.310 nan 0.000 0.495 189 W N 2.153 123.420 121.300 -0.054 0.000 2.388 189 W HA -0.045 4.615 4.660 0.001 0.000 0.294 189 W C 2.347 178.806 176.519 -0.101 0.000 1.212 189 W CA 0.941 58.250 57.345 -0.059 0.000 1.271 189 W CB -0.329 29.113 29.460 -0.030 0.000 1.126 189 W HN 0.470 nan 8.180 nan 0.000 0.535 190 A N 0.464 123.166 122.820 -0.196 0.000 1.877 190 A HA -0.176 4.144 4.320 0.001 0.000 0.216 190 A C 2.012 179.347 177.584 -0.414 0.000 1.186 190 A CA 2.063 53.875 52.037 -0.375 0.000 0.620 190 A CB -1.188 17.595 19.000 -0.362 0.000 0.822 190 A HN 0.133 nan 8.150 nan 0.000 0.443 191 V N 0.279 119.945 119.914 -0.412 0.000 2.332 191 V HA -0.285 3.836 4.120 0.001 0.000 0.248 191 V C 2.553 178.509 176.094 -0.230 0.000 1.055 191 V CA 2.453 64.568 62.300 -0.309 0.000 1.038 191 V CB -0.639 31.044 31.823 -0.235 0.000 0.651 191 V HN 0.701 nan 8.190 nan 0.000 0.450 192 K N 0.382 120.650 120.400 -0.220 0.000 2.026 192 K HA -0.156 4.165 4.320 0.001 0.000 0.208 192 K C 2.033 178.444 176.600 -0.315 0.000 1.048 192 K CA 1.900 58.069 56.287 -0.198 0.000 0.929 192 K CB -0.155 32.291 32.500 -0.090 0.000 0.713 192 K HN 0.491 nan 8.250 nan 0.000 0.439 193 V N -1.741 117.856 119.914 -0.527 0.000 2.970 193 V HA 0.053 4.174 4.120 0.001 0.000 0.260 193 V C 2.008 177.920 176.094 -0.303 0.000 1.100 193 V CA 1.425 63.417 62.300 -0.513 0.000 1.122 193 V CB -0.589 30.797 31.823 -0.729 0.000 0.721 193 V HN 0.286 nan 8.190 nan 0.000 0.483 194 A N 0.287 122.951 122.820 -0.260 0.000 2.119 194 A HA 0.389 4.709 4.320 0.001 0.000 0.217 194 A C 2.150 179.650 177.584 -0.140 0.000 1.153 194 A CA 1.533 53.462 52.037 -0.180 0.000 0.692 194 A CB -1.119 17.777 19.000 -0.173 0.000 0.799 194 A HN 1.509 nan 8.150 nan 0.000 0.458 195 G N -0.083 108.633 108.800 -0.140 0.000 2.629 195 G HA2 -0.422 3.539 3.960 0.001 0.000 0.313 195 G HA3 -0.422 3.539 3.960 0.001 0.000 0.313 195 G C 0.957 175.814 174.900 -0.072 0.000 1.217 195 G CA 0.802 45.843 45.100 -0.098 0.000 0.994 195 G HN 0.443 nan 8.290 nan 0.000 0.549 196 K N -0.066 120.301 120.400 -0.056 0.000 2.442 196 K HA 0.229 4.550 4.320 0.001 0.000 0.198 196 K C 0.776 177.352 176.600 -0.041 0.000 1.042 196 K CA 0.546 56.810 56.287 -0.038 0.000 0.958 196 K CB 0.042 32.525 32.500 -0.029 0.000 0.766 196 K HN 0.230 nan 8.250 nan 0.000 0.474 197 V N 4.227 124.102 119.914 -0.065 0.000 2.406 197 V HA 0.124 4.245 4.120 0.001 0.000 0.272 197 V C -2.065 173.980 176.094 -0.083 0.000 1.043 197 V CA -2.008 60.244 62.300 -0.080 0.000 0.915 197 V CB 0.925 32.688 31.823 -0.100 0.000 0.988 197 V HN 0.095 nan 8.190 nan 0.000 0.466 198 P HA 0.166 nan 4.420 nan 0.000 0.269 198 P C -0.733 176.519 177.300 -0.080 0.000 1.209 198 P CA 0.012 63.088 63.100 -0.040 0.000 0.776 198 P CB 1.096 32.820 31.700 0.040 0.000 0.876 199 V N 4.004 123.887 119.914 -0.053 0.000 2.459 199 V HA 0.343 4.463 4.120 0.001 0.000 0.295 199 V C 0.422 176.521 176.094 0.008 0.000 1.029 199 V CA -0.606 61.662 62.300 -0.052 0.000 0.874 199 V CB 1.306 33.076 31.823 -0.087 0.000 0.985 199 V HN 0.353 nan 8.190 nan 0.000 0.438 200 L N 4.887 126.102 121.223 -0.013 0.000 2.329 200 L HA 0.588 4.928 4.340 0.001 0.000 0.279 200 L C -0.004 176.898 176.870 0.053 0.000 1.014 200 L CA -0.413 54.425 54.840 -0.002 0.000 0.814 200 L CB 1.757 43.765 42.059 -0.085 0.000 1.257 200 L HN 0.574 nan 8.230 nan 0.000 0.424 201 M N 2.750 122.388 119.600 0.064 0.000 2.146 201 M HA 0.161 4.641 4.480 0.001 0.000 0.352 201 M C 0.107 176.414 176.300 0.012 0.000 1.343 201 M CA 0.158 55.486 55.300 0.046 0.000 1.115 201 M CB 1.320 33.826 32.600 -0.156 0.000 1.657 201 M HN 0.659 nan 8.290 nan 0.000 0.471 202 S N 3.777 119.518 115.700 0.069 0.000 2.498 202 S HA 0.225 4.695 4.470 0.001 0.000 0.281 202 S C 1.374 176.038 174.600 0.106 0.000 1.265 202 S CA 0.340 58.599 58.200 0.099 0.000 1.071 202 S CB 0.526 63.834 63.200 0.179 0.000 0.894 202 S HN 0.921 nan 8.310 nan 0.000 0.491 203 G N 3.935 112.826 108.800 0.151 0.000 2.440 203 G HA2 0.321 4.281 3.960 0.001 0.000 0.218 203 G HA3 0.321 4.281 3.960 0.001 0.000 0.218 203 G C 0.990 176.024 174.900 0.224 0.000 1.154 203 G CA 0.504 45.761 45.100 0.261 0.000 0.767 203 G HN 1.653 nan 8.290 nan 0.000 0.552 204 G N -0.607 108.273 108.800 0.134 0.000 2.760 204 G HA2 -0.025 3.935 3.960 0.001 0.000 0.246 204 G HA3 -0.025 3.935 3.960 0.001 0.000 0.246 204 G C -2.659 172.272 174.900 0.051 0.000 1.359 204 G CA -0.407 44.749 45.100 0.093 0.000 0.861 204 G HN 0.430 nan 8.290 nan 0.000 0.541 205 P HA 0.235 nan 4.420 nan 0.000 0.265 205 P C 0.180 177.451 177.300 -0.048 0.000 1.187 205 P CA 0.165 63.261 63.100 -0.007 0.000 0.766 205 P CB 0.401 32.094 31.700 -0.010 0.000 0.820 206 K N 2.266 122.607 120.400 -0.097 0.000 2.491 206 K HA 0.062 4.383 4.320 0.001 0.000 0.279 206 K C 0.242 176.793 176.600 -0.082 0.000 1.026 206 K CA 0.042 56.243 56.287 -0.144 0.000 1.070 206 K CB -0.072 32.341 32.500 -0.145 0.000 0.887 206 K HN 0.541 nan 8.250 nan 0.000 0.481 207 T N 1.657 116.169 114.554 -0.070 0.000 2.828 207 T HA 0.126 4.476 4.350 0.001 0.000 0.290 207 T C 0.949 175.627 174.700 -0.036 0.000 1.019 207 T CA -0.469 61.628 62.100 -0.004 0.000 1.031 207 T CB 1.060 69.978 68.868 0.083 0.000 1.001 207 T HN 0.633 nan 8.240 nan 0.000 0.531 208 K N 0.410 120.802 120.400 -0.015 0.000 2.057 208 K HA -0.003 4.318 4.320 0.001 0.000 0.207 208 K C 1.230 177.805 176.600 -0.041 0.000 1.049 208 K CA 1.450 57.722 56.287 -0.025 0.000 0.931 208 K CB -0.293 32.200 32.500 -0.011 0.000 0.714 208 K HN 0.893 nan 8.250 nan 0.000 0.440 209 T N -2.832 111.702 114.554 -0.033 0.000 2.906 209 T HA 0.248 4.599 4.350 0.001 0.000 0.295 209 T C 0.545 175.205 174.700 -0.067 0.000 1.075 209 T CA -0.975 61.094 62.100 -0.051 0.000 1.005 209 T CB 2.272 71.130 68.868 -0.017 0.000 1.136 209 T HN -0.015 nan 8.240 nan 0.000 0.498 210 E N 0.154 120.273 120.200 -0.134 0.000 2.106 210 E HA -0.144 4.207 4.350 0.001 0.000 0.192 210 E C 1.611 178.273 176.600 0.104 0.000 0.984 210 E CA 1.012 57.283 56.400 -0.214 0.000 0.806 210 E CB 0.022 29.505 29.700 -0.361 0.000 0.750 210 E HN 0.782 nan 8.360 nan 0.000 0.458 211 E N 1.168 121.419 120.200 0.085 0.000 2.150 211 E HA -0.176 4.174 4.350 0.001 0.000 0.193 211 E C 1.421 178.081 176.600 0.101 0.000 0.985 211 E CA 1.099 57.564 56.400 0.108 0.000 0.814 211 E CB 0.017 29.756 29.700 0.064 0.000 0.752 211 E HN 0.141 nan 8.360 nan 0.000 0.466 212 D N -0.553 119.901 120.400 0.090 0.000 2.123 212 D HA -0.178 4.463 4.640 0.001 0.000 0.196 212 D C 1.596 177.972 176.300 0.125 0.000 0.992 212 D CA 0.861 54.914 54.000 0.088 0.000 0.833 212 D CB -0.359 40.488 40.800 0.079 0.000 0.954 212 D HN 0.232 nan 8.370 nan 0.000 0.455 213 F N 1.114 121.089 119.950 0.041 0.000 2.146 213 F HA -0.032 4.496 4.527 0.001 0.000 0.298 213 F C 2.212 178.048 175.800 0.059 0.000 1.096 213 F CA 0.806 58.845 58.000 0.064 0.000 1.275 213 F CB -0.288 38.801 39.000 0.149 0.000 1.008 213 F HN -0.123 nan 8.300 nan 0.000 0.480 214 L N 0.076 121.395 121.223 0.160 0.000 2.079 214 L HA -0.246 4.094 4.340 0.001 0.000 0.210 214 L C 2.653 179.449 176.870 -0.124 0.000 1.081 214 L CA 1.378 56.221 54.840 0.005 0.000 0.752 214 L CB -0.715 41.408 42.059 0.107 0.000 0.896 214 L HN 0.057 nan 8.230 nan 0.000 0.433 215 K N 0.273 120.630 120.400 -0.071 0.000 2.057 215 K HA -0.191 4.129 4.320 0.001 0.000 0.207 215 K C 2.032 178.540 176.600 -0.153 0.000 1.049 215 K CA 1.520 57.761 56.287 -0.075 0.000 0.931 215 K CB -0.028 32.463 32.500 -0.015 0.000 0.714 215 K HN 0.442 nan 8.250 nan 0.000 0.440 216 Q N -0.021 119.633 119.800 -0.244 0.000 2.084 216 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 216 Q C 2.114 177.715 176.000 -0.666 0.000 0.978 216 Q CA 1.465 57.018 55.803 -0.416 0.000 0.844 216 Q CB -0.007 28.467 28.738 -0.440 0.000 0.898 216 Q HN 0.073 nan 8.270 nan 0.000 0.426 217 V N 1.309 120.824 119.914 -0.665 0.000 2.407 217 V HA -0.246 3.874 4.120 0.001 0.000 0.248 217 V C 1.945 177.825 176.094 -0.357 0.000 1.055 217 V CA 1.775 63.728 62.300 -0.578 0.000 1.049 217 V CB -0.555 30.934 31.823 -0.557 0.000 0.662 217 V HN 0.350 nan 8.190 nan 0.000 0.455 218 E N 0.495 120.540 120.200 -0.259 0.000 2.070 218 E HA -0.212 4.138 4.350 0.001 0.000 0.197 218 E C 2.343 178.872 176.600 -0.118 0.000 1.004 218 E CA 1.472 57.783 56.400 -0.149 0.000 0.805 218 E CB -0.511 29.133 29.700 -0.093 0.000 0.744 218 E HN 0.658 nan 8.360 nan 0.000 0.451 219 G N 0.844 109.563 108.800 -0.134 0.000 2.418 219 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 219 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 219 G C 1.752 176.636 174.900 -0.027 0.000 1.158 219 G CA 0.697 45.783 45.100 -0.024 0.000 0.771 219 G HN 0.127 nan 8.290 nan 0.000 0.545 220 V N 0.979 120.727 119.914 -0.277 0.000 2.287 220 V HA -0.172 3.948 4.120 0.001 0.000 0.248 220 V C 2.947 179.052 176.094 0.019 0.000 1.053 220 V CA 1.719 63.909 62.300 -0.184 0.000 1.027 220 V CB -0.395 31.155 31.823 -0.455 0.000 0.646 220 V HN 0.366 nan 8.190 nan 0.000 0.447 221 L N -0.701 120.487 121.223 -0.058 0.000 2.093 221 L HA -0.179 4.162 4.340 0.001 0.000 0.208 221 L C 2.504 179.387 176.870 0.023 0.000 1.085 221 L CA 1.603 56.432 54.840 -0.019 0.000 0.755 221 L CB -0.605 41.419 42.059 -0.058 0.000 0.904 221 L HN 0.345 nan 8.230 nan 0.000 0.435 222 E N 0.230 120.446 120.200 0.027 0.000 2.118 222 E HA -0.217 4.133 4.350 0.001 0.000 0.195 222 E C 2.108 178.760 176.600 0.086 0.000 0.992 222 E CA 1.143 57.573 56.400 0.050 0.000 0.804 222 E CB -0.031 29.699 29.700 0.051 0.000 0.741 222 E HN 0.483 nan 8.360 nan 0.000 0.458 223 A N -0.593 122.312 122.820 0.143 0.000 2.208 223 A HA 0.203 4.524 4.320 0.001 0.000 0.209 223 A C 1.635 179.285 177.584 0.110 0.000 1.161 223 A CA 0.975 53.120 52.037 0.180 0.000 0.782 223 A CB -0.092 19.132 19.000 0.373 0.000 0.816 223 A HN 0.380 nan 8.150 nan 0.000 0.477 224 G N -2.277 106.575 108.800 0.087 0.000 2.148 224 G HA2 0.159 4.120 3.960 0.001 0.000 0.203 224 G HA3 0.159 4.120 3.960 0.001 0.000 0.203 224 G C 0.380 175.304 174.900 0.040 0.000 0.993 224 G CA 0.170 45.298 45.100 0.047 0.000 0.661 224 G HN 1.466 nan 8.290 nan 0.000 0.518 225 A N -0.422 122.445 122.820 0.079 0.000 2.366 225 A HA 0.714 5.035 4.320 0.001 0.000 0.249 225 A C 1.535 179.150 177.584 0.053 0.000 1.084 225 A CA 0.573 52.658 52.037 0.079 0.000 0.794 225 A CB 0.471 19.598 19.000 0.212 0.000 1.034 225 A HN 1.195 nan 8.150 nan 0.000 0.491 226 L N 1.052 122.305 121.223 0.050 0.000 2.141 226 L HA 0.280 4.621 4.340 0.001 0.000 0.209 226 L C 1.106 178.002 176.870 0.044 0.000 1.094 226 L CA 2.511 57.388 54.840 0.061 0.000 0.763 226 L CB -0.478 41.640 42.059 0.098 0.000 0.908 226 L HN 1.188 nan 8.230 nan 0.000 0.437 227 G N -1.393 107.418 108.800 0.019 0.000 2.455 227 G HA2 0.239 4.199 3.960 0.001 0.000 0.223 227 G HA3 0.239 4.199 3.960 0.001 0.000 0.223 227 G C -1.469 173.394 174.900 -0.062 0.000 1.226 227 G CA -0.195 44.882 45.100 -0.038 0.000 0.948 227 G HN 0.417 nan 8.290 nan 0.000 0.478 228 I N -2.626 117.885 120.570 -0.098 0.000 2.769 228 I HA 0.878 5.048 4.170 0.001 0.000 0.298 228 I C -0.319 175.748 176.117 -0.083 0.000 1.128 228 I CA -1.395 59.848 61.300 -0.095 0.000 1.031 228 I CB 2.392 40.323 38.000 -0.116 0.000 1.235 228 I HN 1.152 nan 8.210 nan 0.000 0.423 229 A N 5.211 127.998 122.820 -0.055 0.000 2.293 229 A HA 0.697 5.018 4.320 0.001 0.000 0.312 229 A C -1.002 176.609 177.584 0.046 0.000 1.309 229 A CA -0.637 51.378 52.037 -0.036 0.000 0.839 229 A CB 1.106 20.024 19.000 -0.137 0.000 1.155 229 A HN 0.733 nan 8.150 nan 0.000 0.501 230 V N 3.255 123.207 119.914 0.063 0.000 2.604 230 V HA 0.807 4.928 4.120 0.001 0.000 0.305 230 V C 0.564 176.717 176.094 0.099 0.000 1.043 230 V CA 0.576 62.922 62.300 0.076 0.000 0.888 230 V CB 1.777 33.631 31.823 0.051 0.000 0.995 230 V HN 1.021 nan 8.190 nan 0.000 0.429 231 G N 4.843 113.649 108.800 0.010 0.000 2.446 231 G HA2 0.122 4.082 3.960 0.001 0.000 0.200 231 G HA3 0.122 4.082 3.960 0.001 0.000 0.200 231 G C 1.037 175.263 174.900 -1.125 0.000 1.707 231 G CA 0.009 44.967 45.100 -0.236 0.000 0.697 231 G HN 0.618 nan 8.290 nan 0.000 0.675 232 R N 0.670 120.583 120.500 -0.979 0.000 2.105 232 R HA 0.008 4.349 4.340 0.001 0.000 0.239 232 R C 2.061 177.955 176.300 -0.677 0.000 1.135 232 R CA 1.286 56.741 56.100 -1.075 0.000 0.967 232 R CB -0.170 29.837 30.300 -0.490 0.000 0.861 232 R HN 0.214 nan 8.270 nan 0.000 0.442 233 N N 0.131 118.494 118.700 -0.562 0.000 2.550 233 N HA -0.069 4.671 4.740 0.001 0.000 0.186 233 N C 1.200 176.529 175.510 -0.302 0.000 1.110 233 N CA 0.689 53.381 53.050 -0.597 0.000 0.912 233 N CB 0.446 38.141 38.487 -1.320 0.000 0.968 233 N HN 0.077 nan 8.380 nan 0.000 0.448 234 V N -0.036 119.735 119.914 -0.237 0.000 2.695 234 V HA 0.004 4.124 4.120 0.001 0.000 0.230 234 V C 1.964 178.092 176.094 0.056 0.000 1.110 234 V CA 0.583 62.910 62.300 0.044 0.000 1.159 234 V CB -0.557 31.368 31.823 0.170 0.000 0.875 234 V HN 0.432 nan 8.190 nan 0.000 0.502 235 W N 0.054 121.435 121.300 0.136 0.000 2.937 235 W HA 0.047 4.708 4.660 0.001 0.000 0.245 235 W C 1.387 178.002 176.519 0.161 0.000 1.306 235 W CA 0.109 57.560 57.345 0.175 0.000 1.470 235 W CB -0.626 28.955 29.460 0.201 0.000 1.132 235 W HN 0.337 nan 8.180 nan 0.000 0.675 236 Q N 1.163 121.048 119.800 0.142 0.000 2.451 236 Q HA 0.074 4.414 4.340 0.001 0.000 0.206 236 Q C 0.489 176.548 176.000 0.097 0.000 0.947 236 Q CA 0.572 56.483 55.803 0.179 0.000 0.937 236 Q CB 0.061 28.786 28.738 -0.022 0.000 1.025 236 Q HN 0.272 nan 8.270 nan 0.000 0.511 237 R N 0.490 121.031 120.500 0.068 0.000 2.349 237 R HA 0.250 4.591 4.340 0.001 0.000 0.299 237 R C 0.961 177.319 176.300 0.097 0.000 1.027 237 R CA -0.442 55.677 56.100 0.032 0.000 0.958 237 R CB 0.882 31.163 30.300 -0.031 0.000 1.047 237 R HN 0.010 nan 8.270 nan 0.000 0.468 238 R N 1.391 121.928 120.500 0.062 0.000 2.148 238 R HA -0.095 4.246 4.340 0.001 0.000 0.227 238 R C 0.327 176.681 176.300 0.090 0.000 1.103 238 R CA 1.153 57.296 56.100 0.073 0.000 0.983 238 R CB 0.055 30.380 30.300 0.041 0.000 0.874 238 R HN 0.680 nan 8.270 nan 0.000 0.451 239 D N -0.261 120.186 120.400 0.079 0.000 2.889 239 D HA 0.102 4.742 4.640 0.001 0.000 0.243 239 D C 0.969 177.357 176.300 0.148 0.000 1.270 239 D CA 0.022 54.081 54.000 0.097 0.000 0.838 239 D CB 0.336 41.180 40.800 0.073 0.000 1.040 239 D HN -0.051 nan 8.370 nan 0.000 0.480 240 A N 0.621 123.547 122.820 0.176 0.000 1.873 240 A HA -0.212 4.108 4.320 0.001 0.000 0.218 240 A C 1.955 179.630 177.584 0.151 0.000 1.193 240 A CA 1.395 53.557 52.037 0.208 0.000 0.629 240 A CB -0.622 18.541 19.000 0.272 0.000 0.826 240 A HN 0.404 nan 8.150 nan 0.000 0.447 241 L N -0.336 120.938 121.223 0.085 0.000 2.027 241 L HA -0.086 4.255 4.340 0.001 0.000 0.206 241 L C 2.282 179.169 176.870 0.029 0.000 1.074 241 L CA 2.642 57.482 54.840 0.001 0.000 0.745 241 L CB -0.673 41.370 42.059 -0.027 0.000 0.898 241 L HN 0.454 nan 8.230 nan 0.000 0.433 242 K N -1.449 118.999 120.400 0.079 0.000 2.032 242 K HA -0.262 4.059 4.320 0.001 0.000 0.209 242 K C 2.179 178.864 176.600 0.142 0.000 1.048 242 K CA 2.033 58.376 56.287 0.092 0.000 0.927 242 K CB -0.416 32.145 32.500 0.102 0.000 0.712 242 K HN 0.329 nan 8.250 nan 0.000 0.441 243 F N 0.963 120.935 119.950 0.038 0.000 2.259 243 F HA 0.009 4.537 4.527 0.001 0.000 0.298 243 F C 1.883 177.739 175.800 0.093 0.000 1.088 243 F CA 0.978 59.012 58.000 0.056 0.000 1.358 243 F CB -0.361 38.666 39.000 0.044 0.000 1.040 243 F HN 0.062 nan 8.300 nan 0.000 0.505 244 A N 0.834 123.668 122.820 0.023 0.000 1.933 244 A HA -0.166 4.155 4.320 0.001 0.000 0.218 244 A C 2.384 179.963 177.584 -0.008 0.000 1.175 244 A CA 1.460 53.516 52.037 0.032 0.000 0.628 244 A CB -0.587 18.372 19.000 -0.069 0.000 0.814 244 A HN 0.393 nan 8.150 nan 0.000 0.444 245 R N -0.627 119.842 120.500 -0.051 0.000 2.090 245 R HA -0.010 4.330 4.340 0.001 0.000 0.228 245 R C 2.442 178.730 176.300 -0.020 0.000 1.110 245 R CA 1.092 57.178 56.100 -0.023 0.000 0.973 245 R CB -0.510 29.778 30.300 -0.021 0.000 0.869 245 R HN 0.513 nan 8.270 nan 0.000 0.440 246 A N 1.501 124.281 122.820 -0.067 0.000 1.933 246 A HA -0.109 4.211 4.320 0.001 0.000 0.218 246 A C 2.238 179.723 177.584 -0.166 0.000 1.175 246 A CA 1.044 53.026 52.037 -0.092 0.000 0.628 246 A CB -0.482 18.480 19.000 -0.062 0.000 0.814 246 A HN 0.156 nan 8.150 nan 0.000 0.444 247 L N -0.864 120.192 121.223 -0.279 0.000 2.083 247 L HA -0.190 4.150 4.340 0.001 0.000 0.209 247 L C 3.091 179.851 176.870 -0.183 0.000 1.083 247 L CA 1.015 55.706 54.840 -0.249 0.000 0.752 247 L CB -0.470 41.441 42.059 -0.247 0.000 0.899 247 L HN 0.446 nan 8.230 nan 0.000 0.433 248 A N -0.107 122.693 122.820 -0.032 0.000 1.873 248 A HA -0.258 4.063 4.320 0.001 0.000 0.215 248 A C 2.178 179.744 177.584 -0.029 0.000 1.186 248 A CA 1.825 53.845 52.037 -0.029 0.000 0.616 248 A CB -0.493 18.698 19.000 0.318 0.000 0.823 248 A HN 0.393 nan 8.150 nan 0.000 0.442 249 E N -0.321 119.887 120.200 0.015 0.000 2.085 249 E HA -0.201 4.149 4.350 0.001 0.000 0.194 249 E C 1.770 178.353 176.600 -0.029 0.000 0.994 249 E CA 1.508 57.921 56.400 0.022 0.000 0.801 249 E CB -0.333 29.377 29.700 0.015 0.000 0.743 249 E HN 0.476 nan 8.360 nan 0.000 0.453 250 L N -0.646 120.523 121.223 -0.091 0.000 2.023 250 L HA -0.069 4.272 4.340 0.001 0.000 0.205 250 L C 2.253 179.039 176.870 -0.140 0.000 1.073 250 L CA 1.406 56.184 54.840 -0.104 0.000 0.745 250 L CB -0.588 41.397 42.059 -0.124 0.000 0.900 250 L HN 0.100 nan 8.230 nan 0.000 0.435 251 V N -0.901 118.855 119.914 -0.263 0.000 2.307 251 V HA -0.220 3.901 4.120 0.001 0.000 0.245 251 V C 1.146 177.110 176.094 -0.216 0.000 1.045 251 V CA 1.097 63.202 62.300 -0.325 0.000 1.024 251 V CB -0.740 30.755 31.823 -0.547 0.000 0.651 251 V HN 0.273 nan 8.190 nan 0.000 0.449 252 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 252 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 252 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 252 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758