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 3lvz_1_A DATA FIRST_RESID 23 DATA SEQUENCE IKDFLAVAMK KWTAPFEPFQ LIDNIYYVGT DGIAVYVIKT SQGLILMDTA DATA SEQUENCE MPQSTGMIKD NIAKLGFKVA DIKLILNTHA HLDHTGGFAE IKKETGAQLV DATA SEQUENCE AGERDKPLLE GGYYPGDEKN EDLAFPAVKV DRAVKEGDRV TLGDTTLTAH DATA SEQUENCE ATPGHSPGcT SWEMTVKDGK EDREVLFFcS GTVALNRLVG QPTYAGIVDD DATA SEQUENCE YRATFAKAKA MKIDVLLGPH PEVYGMQAKR AEMKDGAPNP FIKPGELVTY DATA SEQUENCE ATSLSEDFDK QLAKQTAALE KK 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.155 176.117 0.063 0.000 1.063 23 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 23 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 24 K N 0.844 121.259 120.400 0.026 0.000 2.113 24 K HA -0.267 4.080 4.320 0.046 0.000 0.208 24 K C 1.498 178.107 176.600 0.014 0.000 1.047 24 K CA 2.689 58.989 56.287 0.021 0.000 0.928 24 K CB -0.919 31.583 32.500 0.003 0.000 0.716 24 K HN 0.521 nan 8.250 nan 0.000 0.446 25 D N -1.493 118.917 120.400 0.017 0.000 2.183 25 D HA -0.006 4.662 4.640 0.046 0.000 0.205 25 D C 1.628 177.891 176.300 -0.062 0.000 0.962 25 D CA 0.526 54.512 54.000 -0.025 0.000 0.849 25 D CB -0.148 40.643 40.800 -0.015 0.000 0.978 25 D HN 0.410 nan 8.370 nan 0.000 0.488 26 F N 0.888 120.752 119.950 -0.144 0.000 2.091 26 F HA -0.176 4.373 4.527 0.036 0.000 0.299 26 F C 1.808 177.446 175.800 -0.270 0.000 1.103 26 F CA 1.483 59.362 58.000 -0.202 0.000 1.228 26 F CB -0.177 38.763 39.000 -0.100 0.000 0.984 26 F HN -0.004 nan 8.300 nan 0.000 0.477 27 L N -0.418 120.810 121.223 0.009 0.000 2.141 27 L HA -0.129 4.238 4.340 0.046 0.000 0.209 27 L C 2.767 179.538 176.870 -0.165 0.000 1.094 27 L CA 0.891 55.703 54.840 -0.047 0.000 0.763 27 L CB -1.121 40.977 42.059 0.066 0.000 0.908 27 L HN 0.250 nan 8.230 nan 0.000 0.437 28 A N -0.138 122.585 122.820 -0.160 0.000 1.877 28 A HA -0.141 4.206 4.320 0.046 0.000 0.216 28 A C 2.316 179.739 177.584 -0.268 0.000 1.186 28 A CA 1.715 53.655 52.037 -0.161 0.000 0.620 28 A CB -0.804 18.129 19.000 -0.113 0.000 0.822 28 A HN 0.174 nan 8.150 nan 0.000 0.443 29 V N -0.177 119.474 119.914 -0.439 0.000 2.490 29 V HA -0.212 3.935 4.120 0.046 0.000 0.250 29 V C 2.919 178.510 176.094 -0.838 0.000 1.061 29 V CA 1.796 63.704 62.300 -0.653 0.000 1.064 29 V CB -1.070 30.262 31.823 -0.819 0.000 0.670 29 V HN 0.604 nan 8.190 nan 0.000 0.461 30 A N 0.595 122.903 122.820 -0.853 0.000 2.066 30 A HA -0.060 4.287 4.320 0.046 0.000 0.218 30 A C 2.037 179.582 177.584 -0.064 0.000 1.157 30 A CA 1.537 53.309 52.037 -0.442 0.000 0.670 30 A CB -0.402 18.421 19.000 -0.294 0.000 0.804 30 A HN 0.696 nan 8.150 nan 0.000 0.453 31 M N -3.287 116.248 119.600 -0.108 0.000 2.419 31 M HA 0.452 4.959 4.480 0.046 0.000 0.252 31 M C 0.916 177.201 176.300 -0.024 0.000 1.143 31 M CA 0.735 56.021 55.300 -0.024 0.000 0.985 31 M CB 0.147 32.737 32.600 -0.017 0.000 1.489 31 M HN 0.121 nan 8.290 nan 0.000 0.484 32 K N 1.890 122.255 120.400 -0.059 0.000 3.959 32 K HA 0.330 4.678 4.320 0.046 0.000 0.251 32 K C 1.543 178.163 176.600 0.032 0.000 1.293 32 K CA 0.414 56.683 56.287 -0.029 0.000 1.563 32 K CB -0.684 31.776 32.500 -0.066 0.000 2.393 32 K HN 0.219 nan 8.250 nan 0.000 0.488 33 K N -0.704 119.710 120.400 0.024 0.000 2.209 33 K HA -0.108 4.239 4.320 0.046 0.000 0.204 33 K C 1.725 178.508 176.600 0.304 0.000 1.048 33 K CA 1.620 57.994 56.287 0.146 0.000 0.940 33 K CB -0.156 32.432 32.500 0.146 0.000 0.729 33 K HN 0.583 nan 8.250 nan 0.000 0.451 34 W N 0.550 121.857 121.300 0.012 0.000 2.519 34 W HA -0.020 4.695 4.660 0.091 0.000 0.266 34 W C 2.002 178.533 176.519 0.019 0.000 1.253 34 W CA 1.356 58.713 57.345 0.020 0.000 1.274 34 W CB -0.674 28.771 29.460 -0.026 0.000 1.114 34 W HN 0.207 nan 8.180 nan 0.000 0.596 35 T N -3.149 111.547 114.554 0.237 0.000 3.069 35 T HA 0.564 4.941 4.350 0.046 0.000 0.252 35 T C 0.779 175.556 174.700 0.127 0.000 1.053 35 T CA 0.145 62.333 62.100 0.147 0.000 0.964 35 T CB -0.175 68.758 68.868 0.108 0.000 1.005 35 T HN -0.074 nan 8.240 nan 0.000 0.532 36 A N 3.073 125.981 122.820 0.148 0.000 2.371 36 A HA 0.643 4.990 4.320 0.046 0.000 0.257 36 A C -2.450 175.234 177.584 0.167 0.000 1.089 36 A CA -1.625 50.494 52.037 0.136 0.000 0.794 36 A CB 0.091 19.173 19.000 0.137 0.000 1.029 36 A HN 0.270 nan 8.150 nan 0.000 0.488 37 P HA 0.428 nan 4.420 nan 0.000 0.274 37 P C -0.974 176.478 177.300 0.253 0.000 1.231 37 P CA 0.151 63.349 63.100 0.163 0.000 0.790 37 P CB 0.372 32.128 31.700 0.093 0.000 0.951 38 F N 0.199 120.230 119.950 0.136 0.000 2.588 38 F HA 0.290 4.851 4.527 0.056 0.000 0.314 38 F C -0.230 175.689 175.800 0.198 0.000 1.134 38 F CA -1.077 57.020 58.000 0.162 0.000 0.961 38 F CB 1.869 41.002 39.000 0.222 0.000 1.239 38 F HN 0.142 nan 8.300 nan 0.000 0.448 39 E N 7.319 127.355 120.200 -0.273 0.000 2.366 39 E HA 0.263 4.640 4.350 0.046 0.000 0.266 39 E C -2.429 174.375 176.600 0.339 0.000 1.015 39 E CA -1.836 54.562 56.400 -0.004 0.000 0.906 39 E CB 0.595 30.224 29.700 -0.119 0.000 0.979 39 E HN 0.166 nan 8.360 nan 0.000 0.443 40 P HA 0.144 nan 4.420 nan 0.000 0.272 40 P C -0.858 176.752 177.300 0.516 0.000 1.223 40 P CA 0.006 63.373 63.100 0.445 0.000 0.784 40 P CB 0.203 32.062 31.700 0.265 0.000 0.923 41 F N -2.535 117.620 119.950 0.342 0.000 2.693 41 F HA 0.410 4.969 4.527 0.054 0.000 0.309 41 F C -0.740 175.235 175.800 0.292 0.000 1.129 41 F CA -1.488 56.680 58.000 0.280 0.000 0.948 41 F CB 1.323 40.458 39.000 0.226 0.000 1.315 41 F HN 0.213 nan 8.300 nan 0.000 0.447 42 Q N 2.952 122.945 119.800 0.322 0.000 2.286 42 Q HA 0.250 4.617 4.340 0.046 0.000 0.265 42 Q C -0.104 175.917 176.000 0.034 0.000 1.080 42 Q CA -0.232 55.537 55.803 -0.056 0.000 0.906 42 Q CB 1.282 30.000 28.738 -0.032 0.000 1.227 42 Q HN 1.011 nan 8.270 nan 0.000 0.409 43 L N 5.326 126.408 121.223 -0.233 0.000 2.121 43 L HA 0.364 4.731 4.340 0.046 0.000 0.200 43 L C 0.213 176.990 176.870 -0.156 0.000 1.077 43 L CA 0.664 55.375 54.840 -0.216 0.000 0.766 43 L CB 0.523 42.289 42.059 -0.489 0.000 0.931 43 L HN 0.757 nan 8.230 nan 0.000 0.452 44 I N -1.007 119.442 120.570 -0.203 0.000 2.710 44 I HA 0.210 4.407 4.170 0.046 0.000 0.290 44 I C -0.317 175.709 176.117 -0.152 0.000 1.318 44 I CA -0.490 60.740 61.300 -0.116 0.000 1.045 44 I CB 1.083 39.036 38.000 -0.078 0.000 1.307 44 I HN 0.310 nan 8.210 nan 0.000 0.424 45 D N 4.432 124.771 120.400 -0.102 0.000 3.771 45 D HA -0.322 4.345 4.640 0.046 0.000 0.145 45 D C 0.490 176.713 176.300 -0.128 0.000 0.892 45 D CA 2.272 56.230 54.000 -0.071 0.000 1.080 45 D CB -0.406 40.373 40.800 -0.035 0.000 0.498 45 D HN 0.834 nan 8.370 nan 0.000 0.499 46 N N 1.269 119.939 118.700 -0.051 0.000 2.314 46 N HA 0.082 4.849 4.740 0.046 0.000 0.200 46 N C 0.272 175.797 175.510 0.026 0.000 1.135 46 N CA 0.182 53.261 53.050 0.048 0.000 0.835 46 N CB -0.348 38.200 38.487 0.102 0.000 0.989 46 N HN 0.521 nan 8.380 nan 0.000 0.478 47 I N 1.170 121.643 120.570 -0.161 0.000 2.339 47 I HA 0.269 4.466 4.170 0.046 0.000 0.290 47 I C -0.880 175.082 176.117 -0.258 0.000 0.994 47 I CA -0.910 60.348 61.300 -0.069 0.000 1.191 47 I CB 0.653 38.611 38.000 -0.069 0.000 1.343 47 I HN -0.119 nan 8.210 nan 0.000 0.458 48 Y N 5.163 125.478 120.300 0.024 0.000 2.364 48 Y HA 0.329 4.902 4.550 0.039 0.000 0.340 48 Y C -0.375 175.498 175.900 -0.045 0.000 0.975 48 Y CA -0.809 57.285 58.100 -0.010 0.000 1.089 48 Y CB 1.505 40.016 38.460 0.085 0.000 1.192 48 Y HN 0.399 nan 8.280 nan 0.000 0.454 49 Y N 3.594 123.715 120.300 -0.297 0.000 2.359 49 Y HA 0.385 4.967 4.550 0.054 0.000 0.334 49 Y C 0.563 176.355 175.900 -0.180 0.000 1.058 49 Y CA -0.390 57.467 58.100 -0.404 0.000 1.244 49 Y CB 0.856 38.784 38.460 -0.887 0.000 1.187 49 Y HN 0.460 nan 8.280 nan 0.000 0.510 50 V N 3.202 122.862 119.914 -0.422 0.000 3.111 50 V HA 0.562 4.709 4.120 0.046 0.000 0.343 50 V C 0.674 176.592 176.094 -0.292 0.000 1.417 50 V CA 0.286 62.483 62.300 -0.173 0.000 1.142 50 V CB -0.256 31.511 31.823 -0.095 0.000 1.114 50 V HN 0.853 nan 8.190 nan 0.000 0.520 51 G N 1.390 109.763 108.800 -0.712 0.000 2.531 51 G HA2 0.541 4.528 3.960 0.046 0.000 0.253 51 G HA3 0.541 4.528 3.960 0.046 0.000 0.253 51 G C 0.219 175.148 174.900 0.048 0.000 1.439 51 G CA 0.400 45.245 45.100 -0.425 0.000 1.056 51 G HN 0.689 nan 8.290 nan 0.000 0.555 52 T N -3.380 111.225 114.554 0.085 0.000 2.893 52 T HA 0.301 4.678 4.350 0.046 0.000 0.279 52 T C 0.814 175.686 174.700 0.286 0.000 0.991 52 T CA 0.322 62.548 62.100 0.210 0.000 0.950 52 T CB 1.466 70.410 68.868 0.128 0.000 1.223 52 T HN 0.270 nan 8.240 nan 0.000 0.585 53 D N -0.791 119.777 120.400 0.280 0.000 2.310 53 D HA 0.131 4.799 4.640 0.046 0.000 0.212 53 D C 1.682 178.080 176.300 0.162 0.000 0.965 53 D CA 1.255 55.390 54.000 0.225 0.000 0.879 53 D CB -0.546 40.414 40.800 0.267 0.000 0.921 53 D HN 0.746 nan 8.370 nan 0.000 0.510 54 G N -1.019 107.908 108.800 0.213 0.000 3.443 54 G HA2 0.277 4.265 3.960 0.046 0.000 0.252 54 G HA3 0.277 4.265 3.960 0.046 0.000 0.252 54 G C 0.210 175.182 174.900 0.120 0.000 1.015 54 G CA -0.258 45.012 45.100 0.283 0.000 0.891 54 G HN 0.181 nan 8.290 nan 0.000 0.510 55 I N 1.507 122.051 120.570 -0.044 0.000 2.478 55 I HA 0.554 4.752 4.170 0.046 0.000 0.287 55 I C -0.254 175.752 176.117 -0.185 0.000 1.042 55 I CA -1.043 60.092 61.300 -0.275 0.000 1.067 55 I CB 2.327 40.057 38.000 -0.450 0.000 1.233 55 I HN 0.022 nan 8.210 nan 0.000 0.431 56 A N 6.651 129.357 122.820 -0.191 0.000 2.301 56 A HA 0.821 5.169 4.320 0.046 0.000 0.298 56 A C -0.585 176.656 177.584 -0.572 0.000 1.185 56 A CA -0.345 51.478 52.037 -0.357 0.000 0.830 56 A CB 0.812 19.828 19.000 0.026 0.000 1.112 56 A HN 0.460 nan 8.150 nan 0.000 0.508 57 V N 2.415 121.745 119.914 -0.973 0.000 2.925 57 V HA 0.555 4.702 4.120 0.046 0.000 0.311 57 V C -1.344 174.194 176.094 -0.927 0.000 1.104 57 V CA -0.482 61.419 62.300 -0.665 0.000 0.954 57 V CB 1.719 33.297 31.823 -0.409 0.000 1.022 57 V HN 0.827 nan 8.190 nan 0.000 0.427 58 Y N 1.381 121.539 120.300 -0.236 0.000 2.477 58 Y HA 0.731 5.244 4.550 -0.062 0.000 0.347 58 Y C -0.274 175.519 175.900 -0.177 0.000 0.981 58 Y CA -1.116 56.885 58.100 -0.166 0.000 1.033 58 Y CB 2.190 40.636 38.460 -0.023 0.000 1.245 58 Y HN 0.331 nan 8.280 nan 0.000 0.455 59 V N 4.521 124.443 119.914 0.014 0.000 2.435 59 V HA 0.433 4.580 4.120 0.046 0.000 0.290 59 V C -0.332 175.725 176.094 -0.061 0.000 1.030 59 V CA -0.755 61.468 62.300 -0.129 0.000 0.881 59 V CB 1.549 33.187 31.823 -0.308 0.000 0.983 59 V HN 0.589 nan 8.190 nan 0.000 0.445 60 I N 4.947 125.427 120.570 -0.150 0.000 2.354 60 I HA 0.389 4.586 4.170 0.046 0.000 0.286 60 I C 0.192 176.209 176.117 -0.167 0.000 1.007 60 I CA -0.432 60.816 61.300 -0.086 0.000 1.167 60 I CB 1.278 39.208 38.000 -0.116 0.000 1.320 60 I HN 0.508 nan 8.210 nan 0.000 0.458 61 K N 6.051 126.386 120.400 -0.107 0.000 2.312 61 K HA 0.320 4.667 4.320 0.046 0.000 0.287 61 K C -0.043 176.535 176.600 -0.037 0.000 1.062 61 K CA -0.145 56.061 56.287 -0.134 0.000 0.934 61 K CB 0.802 33.293 32.500 -0.016 0.000 1.027 61 K HN 0.749 nan 8.250 nan 0.000 0.478 62 T N -0.255 114.263 114.554 -0.060 0.000 2.940 62 T HA 0.157 4.535 4.350 0.046 0.000 0.288 62 T C 1.097 175.790 174.700 -0.012 0.000 1.045 62 T CA -0.414 61.667 62.100 -0.032 0.000 1.018 62 T CB 1.440 70.274 68.868 -0.056 0.000 1.151 62 T HN 0.489 nan 8.240 nan 0.000 0.529 63 S N -0.037 115.660 115.700 -0.005 0.000 2.555 63 S HA 0.004 4.501 4.470 0.046 0.000 0.230 63 S C 0.855 175.450 174.600 -0.009 0.000 0.978 63 S CA 0.191 58.392 58.200 0.002 0.000 0.934 63 S CB -0.348 62.854 63.200 0.003 0.000 0.766 63 S HN 0.678 nan 8.310 nan 0.000 0.533 64 Q N 0.761 120.547 119.800 -0.024 0.000 2.115 64 Q HA 0.469 4.836 4.340 0.046 0.000 0.249 64 Q C 0.603 176.577 176.000 -0.043 0.000 0.830 64 Q CA 0.380 56.165 55.803 -0.029 0.000 1.104 64 Q CB 0.741 29.460 28.738 -0.032 0.000 1.207 64 Q HN 0.630 nan 8.270 nan 0.000 0.464 65 G N 0.185 108.958 108.800 -0.046 0.000 2.343 65 G HA2 -0.053 3.934 3.960 0.046 0.000 0.562 65 G HA3 -0.053 3.934 3.960 0.046 0.000 0.562 65 G C -1.520 173.317 174.900 -0.106 0.000 1.269 65 G CA -1.085 43.977 45.100 -0.065 0.000 1.011 65 G HN 0.077 nan 8.290 nan 0.000 0.498 66 L N -0.055 121.084 121.223 -0.141 0.000 2.331 66 L HA 0.720 5.088 4.340 0.046 0.000 0.275 66 L C 0.217 176.964 176.870 -0.205 0.000 1.022 66 L CA -0.991 53.722 54.840 -0.211 0.000 0.812 66 L CB 1.784 43.684 42.059 -0.266 0.000 1.257 66 L HN 0.472 nan 8.230 nan 0.000 0.435 67 I N 2.869 123.298 120.570 -0.234 0.000 2.354 67 I HA 0.264 4.462 4.170 0.046 0.000 0.292 67 I C -0.634 175.320 176.117 -0.272 0.000 0.989 67 I CA -0.625 60.517 61.300 -0.262 0.000 1.188 67 I CB 1.976 39.801 38.000 -0.291 0.000 1.342 67 I HN 0.319 nan 8.210 nan 0.000 0.457 68 L N 7.630 128.695 121.223 -0.263 0.000 2.275 68 L HA 0.467 4.835 4.340 0.046 0.000 0.288 68 L C -0.384 176.320 176.870 -0.277 0.000 1.046 68 L CA -0.286 54.416 54.840 -0.229 0.000 0.805 68 L CB 1.249 43.205 42.059 -0.172 0.000 1.193 68 L HN 0.593 nan 8.230 nan 0.000 0.426 69 M N 5.364 124.812 119.600 -0.254 0.000 2.080 69 M HA 0.441 4.948 4.480 0.046 0.000 0.350 69 M C -0.942 175.299 176.300 -0.099 0.000 1.143 69 M CA 0.233 55.358 55.300 -0.291 0.000 1.064 69 M CB -0.545 31.770 32.600 -0.475 0.000 1.429 69 M HN 0.762 nan 8.290 nan 0.000 0.418 70 D N 0.853 121.247 120.400 -0.010 0.000 10.579 70 D HA -0.155 4.513 4.640 0.046 0.000 0.361 70 D C -0.397 175.963 176.300 0.101 0.000 3.052 70 D CA 1.350 55.424 54.000 0.124 0.000 2.480 70 D CB -0.433 40.362 40.800 -0.008 0.000 1.162 70 D HN 0.798 nan 8.370 nan 0.000 0.997 71 T N -3.591 110.935 114.554 -0.046 0.000 2.573 71 T HA 0.897 5.274 4.350 0.046 0.000 0.259 71 T C -0.031 174.525 174.700 -0.240 0.000 0.886 71 T CA 0.182 62.203 62.100 -0.133 0.000 1.110 71 T CB 1.540 70.345 68.868 -0.106 0.000 1.421 71 T HN 0.970 nan 8.240 nan 0.000 0.523 72 A N -0.191 122.486 122.820 -0.238 0.000 3.042 72 A HA 0.786 5.133 4.320 0.046 0.000 0.229 72 A C -0.039 177.401 177.584 -0.239 0.000 1.185 72 A CA -1.009 50.868 52.037 -0.267 0.000 0.844 72 A CB 0.253 19.142 19.000 -0.186 0.000 1.403 72 A HN 0.769 nan 8.150 nan 0.000 0.555 73 M N 0.515 120.025 119.600 -0.150 0.000 2.252 73 M HA 0.098 4.605 4.480 0.046 0.000 0.321 73 M C -1.625 174.654 176.300 -0.035 0.000 1.070 73 M CA -1.497 53.771 55.300 -0.053 0.000 1.143 73 M CB -0.649 31.983 32.600 0.054 0.000 1.498 73 M HN 0.283 nan 8.290 nan 0.000 0.445 74 P HA -0.207 nan 4.420 nan 0.000 0.216 74 P C 1.196 178.513 177.300 0.028 0.000 1.150 74 P CA 1.404 64.519 63.100 0.026 0.000 0.843 74 P CB -0.073 31.674 31.700 0.077 0.000 0.787 75 Q N -1.356 118.467 119.800 0.038 0.000 2.482 75 Q HA 0.086 4.453 4.340 0.046 0.000 0.209 75 Q C 0.942 176.959 176.000 0.028 0.000 0.961 75 Q CA 1.103 56.929 55.803 0.037 0.000 0.945 75 Q CB -0.602 28.164 28.738 0.047 0.000 1.012 75 Q HN 0.146 nan 8.270 nan 0.000 0.515 76 S N 0.464 116.174 115.700 0.016 0.000 2.554 76 S HA 0.089 4.587 4.470 0.046 0.000 0.226 76 S C 1.251 175.849 174.600 -0.004 0.000 0.980 76 S CA 0.026 58.232 58.200 0.010 0.000 0.939 76 S CB 0.472 63.675 63.200 0.003 0.000 0.832 76 S HN 0.403 nan 8.310 nan 0.000 0.486 77 T N 1.658 116.209 114.554 -0.004 0.000 2.788 77 T HA -0.081 4.297 4.350 0.046 0.000 0.268 77 T C 2.119 176.820 174.700 0.001 0.000 1.044 77 T CA 1.531 63.627 62.100 -0.006 0.000 1.139 77 T CB -0.519 68.350 68.868 0.003 0.000 0.867 77 T HN 0.543 nan 8.240 nan 0.000 0.454 78 G N 0.996 109.801 108.800 0.009 0.000 2.402 78 G HA2 -0.168 3.820 3.960 0.046 0.000 0.216 78 G HA3 -0.168 3.820 3.960 0.046 0.000 0.216 78 G C 1.540 176.448 174.900 0.013 0.000 1.162 78 G CA 0.702 45.809 45.100 0.012 0.000 0.777 78 G HN 0.426 nan 8.290 nan 0.000 0.539 79 M N 0.245 119.854 119.600 0.015 0.000 2.080 79 M HA -0.081 4.426 4.480 0.046 0.000 0.260 79 M C 2.286 178.595 176.300 0.014 0.000 1.068 79 M CA 1.484 56.797 55.300 0.021 0.000 1.109 79 M CB -0.159 32.458 32.600 0.029 0.000 1.342 79 M HN 0.115 nan 8.290 nan 0.000 0.405 80 I N 0.563 121.130 120.570 -0.005 0.000 2.252 80 I HA -0.267 3.930 4.170 0.046 0.000 0.245 80 I C 2.156 178.266 176.117 -0.012 0.000 1.102 80 I CA 1.580 62.866 61.300 -0.024 0.000 1.385 80 I CB -1.449 36.519 38.000 -0.053 0.000 1.064 80 I HN 0.358 nan 8.210 nan 0.000 0.414 81 K N 0.549 120.946 120.400 -0.004 0.000 2.097 81 K HA -0.184 4.163 4.320 0.046 0.000 0.206 81 K C 1.654 178.260 176.600 0.012 0.000 1.049 81 K CA 1.375 57.663 56.287 0.002 0.000 0.933 81 K CB -0.117 32.385 32.500 0.003 0.000 0.717 81 K HN 0.297 nan 8.250 nan 0.000 0.442 82 D N 0.714 121.124 120.400 0.015 0.000 2.117 82 D HA -0.117 4.550 4.640 0.046 0.000 0.198 82 D C 1.596 177.914 176.300 0.031 0.000 0.982 82 D CA 0.931 54.943 54.000 0.021 0.000 0.828 82 D CB -0.291 40.523 40.800 0.023 0.000 0.967 82 D HN 0.117 nan 8.370 nan 0.000 0.464 83 N N 0.611 119.333 118.700 0.036 0.000 2.166 83 N HA -0.070 4.697 4.740 0.046 0.000 0.186 83 N C 2.052 177.599 175.510 0.062 0.000 1.019 83 N CA 0.354 53.438 53.050 0.056 0.000 0.856 83 N CB -0.252 38.270 38.487 0.057 0.000 0.993 83 N HN 0.279 nan 8.380 nan 0.000 0.426 84 I N 0.985 121.583 120.570 0.046 0.000 2.264 84 I HA -0.257 3.940 4.170 0.046 0.000 0.248 84 I C 2.198 178.365 176.117 0.083 0.000 1.111 84 I CA 1.111 62.457 61.300 0.077 0.000 1.382 84 I CB -0.239 37.786 38.000 0.042 0.000 1.060 84 I HN 0.078 nan 8.210 nan 0.000 0.418 85 A N 0.628 123.473 122.820 0.041 0.000 1.969 85 A HA -0.181 4.167 4.320 0.046 0.000 0.218 85 A C 2.252 179.831 177.584 -0.007 0.000 1.169 85 A CA 1.302 53.346 52.037 0.012 0.000 0.635 85 A CB -0.377 18.628 19.000 0.008 0.000 0.810 85 A HN 0.322 nan 8.150 nan 0.000 0.445 86 K N -0.274 120.134 120.400 0.014 0.000 2.211 86 K HA -0.033 4.315 4.320 0.046 0.000 0.204 86 K C 1.300 177.890 176.600 -0.016 0.000 1.047 86 K CA 1.157 57.451 56.287 0.012 0.000 0.935 86 K CB -0.311 32.215 32.500 0.044 0.000 0.728 86 K HN 0.468 nan 8.250 nan 0.000 0.452 87 L N -0.452 120.751 121.223 -0.034 0.000 2.591 87 L HA 0.089 4.457 4.340 0.046 0.000 0.228 87 L C 1.152 177.790 176.870 -0.387 0.000 1.133 87 L CA 0.350 55.098 54.840 -0.153 0.000 0.880 87 L CB -0.020 41.976 42.059 -0.105 0.000 1.033 87 L HN 0.455 nan 8.230 nan 0.000 0.450 88 G N -0.478 108.160 108.800 -0.271 0.000 2.159 88 G HA2 -0.291 3.696 3.960 0.046 0.000 0.256 88 G HA3 -0.291 3.696 3.960 0.046 0.000 0.256 88 G C 0.108 174.794 174.900 -0.357 0.000 0.977 88 G CA -0.370 44.553 45.100 -0.295 0.000 0.652 88 G HN 0.132 nan 8.290 nan 0.000 0.531 89 F N 0.889 120.772 119.950 -0.113 0.000 2.382 89 F HA 0.596 5.154 4.527 0.053 0.000 0.331 89 F C 0.969 176.720 175.800 -0.082 0.000 1.121 89 F CA -0.641 57.287 58.000 -0.120 0.000 1.183 89 F CB 0.862 39.760 39.000 -0.170 0.000 1.207 89 F HN -0.227 nan 8.300 nan 0.000 0.555 90 K N 1.945 122.434 120.400 0.147 0.000 2.240 90 K HA 0.283 4.631 4.320 0.046 0.000 0.271 90 K C 0.724 177.344 176.600 0.034 0.000 1.018 90 K CA -0.329 55.993 56.287 0.058 0.000 0.874 90 K CB 1.724 34.244 32.500 0.033 0.000 1.098 90 K HN 0.417 nan 8.250 nan 0.000 0.458 91 V N 2.216 122.139 119.914 0.015 0.000 2.469 91 V HA -0.289 3.859 4.120 0.046 0.000 0.251 91 V C 2.155 178.237 176.094 -0.020 0.000 1.064 91 V CA 2.413 64.707 62.300 -0.009 0.000 1.066 91 V CB -0.640 31.180 31.823 -0.007 0.000 0.667 91 V HN 0.868 nan 8.190 nan 0.000 0.461 92 A N -0.411 122.402 122.820 -0.012 0.000 2.076 92 A HA -0.225 4.122 4.320 0.046 0.000 0.220 92 A C 1.752 179.320 177.584 -0.026 0.000 1.160 92 A CA 1.848 53.874 52.037 -0.018 0.000 0.653 92 A CB -0.426 18.567 19.000 -0.011 0.000 0.801 92 A HN 0.554 nan 8.150 nan 0.000 0.455 93 D N -0.531 119.855 120.400 -0.024 0.000 2.340 93 D HA 0.159 4.826 4.640 0.046 0.000 0.220 93 D C 0.195 176.455 176.300 -0.067 0.000 1.039 93 D CA 0.043 54.022 54.000 -0.034 0.000 0.866 93 D CB -0.079 40.714 40.800 -0.011 0.000 0.913 93 D HN 0.457 nan 8.370 nan 0.000 0.523 94 I N 1.652 122.175 120.570 -0.078 0.000 2.505 94 I HA -0.043 4.154 4.170 0.046 0.000 0.287 94 I C 1.537 177.590 176.117 -0.107 0.000 1.104 94 I CA 0.117 61.351 61.300 -0.110 0.000 1.387 94 I CB 0.824 38.757 38.000 -0.112 0.000 1.404 94 I HN -0.321 nan 8.210 nan 0.000 0.528 95 K N 6.380 126.707 120.400 -0.121 0.000 2.313 95 K HA 0.375 4.722 4.320 0.046 0.000 0.197 95 K C 0.060 176.577 176.600 -0.139 0.000 1.061 95 K CA 0.661 56.879 56.287 -0.114 0.000 0.980 95 K CB 0.523 32.961 32.500 -0.102 0.000 0.888 95 K HN 0.463 nan 8.250 nan 0.000 0.502 96 L N 1.325 122.442 121.223 -0.177 0.000 2.431 96 L HA 0.504 4.872 4.340 0.046 0.000 0.266 96 L C -0.799 175.908 176.870 -0.272 0.000 0.978 96 L CA -0.704 54.004 54.840 -0.221 0.000 0.822 96 L CB 2.421 44.336 42.059 -0.240 0.000 1.310 96 L HN -0.156 nan 8.230 nan 0.000 0.409 97 I N 3.531 123.908 120.570 -0.321 0.000 2.362 97 I HA 0.377 4.574 4.170 0.046 0.000 0.289 97 I C -0.916 174.915 176.117 -0.477 0.000 0.994 97 I CA -0.579 60.475 61.300 -0.410 0.000 1.158 97 I CB 1.788 39.483 38.000 -0.509 0.000 1.315 97 I HN 0.254 nan 8.210 nan 0.000 0.451 98 L N 6.617 127.546 121.223 -0.490 0.000 2.331 98 L HA 0.470 4.837 4.340 0.046 0.000 0.275 98 L C -0.058 176.640 176.870 -0.288 0.000 1.022 98 L CA -0.262 54.266 54.840 -0.520 0.000 0.812 98 L CB 1.444 42.914 42.059 -0.982 0.000 1.257 98 L HN 0.546 nan 8.230 nan 0.000 0.435 99 N N -0.746 117.930 118.700 -0.041 0.000 2.321 99 N HA 0.270 5.038 4.740 0.046 0.000 0.299 99 N C 0.513 176.188 175.510 0.276 0.000 1.048 99 N CA 0.046 53.196 53.050 0.166 0.000 0.836 99 N CB 1.801 40.432 38.487 0.239 0.000 1.269 99 N HN 0.781 nan 8.380 nan 0.000 0.486 100 T N -0.622 114.022 114.554 0.149 0.000 2.735 100 T HA -0.043 4.335 4.350 0.046 0.000 0.256 100 T C 0.678 175.417 174.700 0.065 0.000 1.042 100 T CA 0.876 63.050 62.100 0.125 0.000 1.147 100 T CB -0.398 68.474 68.868 0.007 0.000 0.865 100 T HN 0.765 nan 8.240 nan 0.000 0.421 101 H N -0.933 118.078 119.070 -0.098 0.000 3.042 101 H HA 0.632 5.208 4.556 0.033 0.000 0.346 101 H C -1.484 173.758 175.328 -0.144 0.000 1.294 101 H CA -0.786 55.176 56.048 -0.144 0.000 1.141 101 H CB 1.368 31.011 29.762 -0.199 0.000 1.872 101 H HN 0.271 nan 8.280 nan 0.000 0.541 102 A N 2.691 125.446 122.820 -0.109 0.000 3.168 102 A HA 0.245 4.592 4.320 0.046 0.000 0.260 102 A C -0.617 176.929 177.584 -0.063 0.000 1.598 102 A CA -0.328 51.630 52.037 -0.132 0.000 1.285 102 A CB -1.332 17.658 19.000 -0.016 0.000 1.149 102 A HN 0.692 nan 8.150 nan 0.000 0.630 103 H N -0.335 118.707 119.070 -0.047 0.000 2.573 103 H HA 0.351 4.939 4.556 0.054 0.000 0.351 103 H C 1.426 176.628 175.328 -0.210 0.000 1.163 103 H CA -0.768 55.327 56.048 0.079 0.000 1.205 103 H CB 1.769 31.800 29.762 0.449 0.000 1.605 103 H HN 0.381 nan 8.280 nan 0.000 0.525 104 L N -0.120 121.162 121.223 0.098 0.000 2.187 104 L HA -0.137 4.231 4.340 0.046 0.000 0.213 104 L C 1.282 178.046 176.870 -0.177 0.000 1.100 104 L CA 1.532 56.329 54.840 -0.071 0.000 0.765 104 L CB -0.249 41.982 42.059 0.286 0.000 0.904 104 L HN 0.642 nan 8.230 nan 0.000 0.437 105 D N -1.476 118.824 120.400 -0.166 0.000 2.363 105 D HA -0.176 4.491 4.640 0.046 0.000 0.220 105 D C 1.339 177.060 176.300 -0.965 0.000 0.994 105 D CA 0.898 54.592 54.000 -0.510 0.000 0.890 105 D CB -0.434 39.960 40.800 -0.676 0.000 0.906 105 D HN 0.619 nan 8.370 nan 0.000 0.530 106 H N -0.391 118.434 119.070 -0.408 0.000 3.058 106 H HA 0.124 4.781 4.556 0.168 0.000 0.258 106 H C 1.339 176.166 175.328 -0.834 0.000 1.015 106 H CA 1.167 56.886 56.048 -0.547 0.000 1.210 106 H CB 0.722 30.144 29.762 -0.566 0.000 1.481 106 H HN 0.319 nan 8.280 nan 0.000 0.492 107 T N -2.383 111.609 114.554 -0.937 0.000 3.044 107 T HA 0.167 4.545 4.350 0.046 0.000 0.260 107 T C 2.026 176.138 174.700 -0.980 0.000 1.019 107 T CA 0.466 61.648 62.100 -1.530 0.000 0.921 107 T CB 0.118 68.072 68.868 -1.524 0.000 1.053 107 T HN 0.191 nan 8.240 nan 0.000 0.533 108 G N 1.314 109.777 108.800 -0.562 0.000 2.471 108 G HA2 0.174 4.162 3.960 0.046 0.000 0.219 108 G HA3 0.174 4.162 3.960 0.046 0.000 0.219 108 G C 1.340 176.165 174.900 -0.124 0.000 1.125 108 G CA 0.463 45.427 45.100 -0.226 0.000 0.775 108 G HN 0.632 nan 8.290 nan 0.000 0.548 109 G N -0.617 108.084 108.800 -0.164 0.000 3.126 109 G HA2 0.253 4.241 3.960 0.046 0.000 0.224 109 G HA3 0.253 4.241 3.960 0.046 0.000 0.224 109 G C 1.152 176.131 174.900 0.132 0.000 1.142 109 G CA -0.239 44.853 45.100 -0.013 0.000 0.759 109 G HN 0.174 nan 8.290 nan 0.000 0.550 110 F N 2.379 122.304 119.950 -0.041 0.000 2.075 110 F HA -0.002 4.527 4.527 0.003 0.000 0.297 110 F C 2.895 178.692 175.800 -0.005 0.000 1.113 110 F CA 0.524 58.502 58.000 -0.037 0.000 1.218 110 F CB -1.072 37.903 39.000 -0.042 0.000 0.984 110 F HN 0.255 nan 8.300 nan 0.000 0.472 111 A N -0.406 122.553 122.820 0.231 0.000 1.908 111 A HA -0.248 4.100 4.320 0.046 0.000 0.218 111 A C 2.244 179.881 177.584 0.088 0.000 1.181 111 A CA 1.905 54.026 52.037 0.140 0.000 0.627 111 A CB -0.927 18.151 19.000 0.130 0.000 0.818 111 A HN 0.457 nan 8.150 nan 0.000 0.445 112 E N -0.301 119.950 120.200 0.085 0.000 2.028 112 E HA -0.133 4.245 4.350 0.046 0.000 0.191 112 E C 1.890 178.514 176.600 0.040 0.000 0.988 112 E CA 1.216 57.648 56.400 0.053 0.000 0.799 112 E CB -0.211 29.517 29.700 0.047 0.000 0.755 112 E HN 0.637 nan 8.360 nan 0.000 0.447 113 I N 0.927 121.527 120.570 0.049 0.000 2.315 113 I HA -0.221 3.977 4.170 0.046 0.000 0.248 113 I C 2.664 178.778 176.117 -0.005 0.000 1.117 113 I CA 0.997 62.308 61.300 0.019 0.000 1.404 113 I CB -0.235 37.779 38.000 0.023 0.000 1.071 113 I HN 0.131 nan 8.210 nan 0.000 0.419 114 K N 1.693 122.091 120.400 -0.003 0.000 2.057 114 K HA -0.259 4.089 4.320 0.046 0.000 0.207 114 K C 2.231 178.819 176.600 -0.019 0.000 1.049 114 K CA 1.686 57.953 56.287 -0.032 0.000 0.931 114 K CB -0.052 32.423 32.500 -0.041 0.000 0.714 114 K HN 0.103 nan 8.250 nan 0.000 0.440 115 K N 0.743 121.143 120.400 0.001 0.000 2.103 115 K HA -0.186 4.161 4.320 0.046 0.000 0.204 115 K C 2.068 178.666 176.600 -0.004 0.000 1.052 115 K CA 1.642 57.930 56.287 0.001 0.000 0.945 115 K CB -0.005 32.502 32.500 0.012 0.000 0.722 115 K HN 0.280 nan 8.250 nan 0.000 0.443 116 E N -0.169 120.029 120.200 -0.003 0.000 2.106 116 E HA -0.145 4.233 4.350 0.046 0.000 0.192 116 E C 1.474 178.066 176.600 -0.014 0.000 0.984 116 E CA 1.708 58.104 56.400 -0.006 0.000 0.806 116 E CB 0.105 29.803 29.700 -0.002 0.000 0.750 116 E HN 0.480 nan 8.360 nan 0.000 0.458 117 T N -3.961 110.579 114.554 -0.023 0.000 3.037 117 T HA 0.243 4.621 4.350 0.046 0.000 0.252 117 T C 1.578 176.255 174.700 -0.037 0.000 1.073 117 T CA 0.579 62.659 62.100 -0.033 0.000 1.091 117 T CB 0.380 69.220 68.868 -0.047 0.000 0.935 117 T HN 0.313 nan 8.240 nan 0.000 0.488 118 G N 1.860 110.638 108.800 -0.037 0.000 2.166 118 G HA2 -0.088 3.900 3.960 0.046 0.000 0.260 118 G HA3 -0.088 3.900 3.960 0.046 0.000 0.260 118 G C 0.383 175.248 174.900 -0.057 0.000 0.986 118 G CA 0.177 45.253 45.100 -0.041 0.000 0.683 118 G HN 1.204 nan 8.290 nan 0.000 0.527 119 A N -0.704 122.072 122.820 -0.073 0.000 2.448 119 A HA 0.586 4.933 4.320 0.046 0.000 0.239 119 A C 0.625 178.143 177.584 -0.109 0.000 1.080 119 A CA 0.483 52.460 52.037 -0.100 0.000 0.779 119 A CB 0.290 19.215 19.000 -0.125 0.000 1.026 119 A HN 0.594 nan 8.150 nan 0.000 0.499 120 Q N -0.520 119.205 119.800 -0.125 0.000 2.230 120 Q HA 0.482 4.849 4.340 0.046 0.000 0.253 120 Q C -1.022 174.868 176.000 -0.183 0.000 0.919 120 Q CA -0.723 55.003 55.803 -0.129 0.000 0.908 120 Q CB 1.843 30.516 28.738 -0.109 0.000 1.245 120 Q HN 0.594 nan 8.270 nan 0.000 0.437 121 L N 2.871 123.980 121.223 -0.189 0.000 2.275 121 L HA 0.405 4.773 4.340 0.046 0.000 0.288 121 L C -1.300 175.461 176.870 -0.183 0.000 1.046 121 L CA -0.300 54.383 54.840 -0.261 0.000 0.805 121 L CB 1.343 43.232 42.059 -0.284 0.000 1.193 121 L HN 0.364 nan 8.230 nan 0.000 0.426 122 V N 5.178 124.974 119.914 -0.196 0.000 2.487 122 V HA 0.961 5.108 4.120 0.046 0.000 0.298 122 V C -0.043 176.060 176.094 0.016 0.000 1.028 122 V CA -0.048 62.204 62.300 -0.080 0.000 0.860 122 V CB 0.897 32.653 31.823 -0.111 0.000 0.991 122 V HN 1.057 nan 8.190 nan 0.000 0.427 123 A N 3.116 125.988 122.820 0.087 0.000 2.610 123 A HA 0.862 5.209 4.320 0.046 0.000 0.291 123 A C 0.031 177.656 177.584 0.068 0.000 1.086 123 A CA -0.181 51.929 52.037 0.121 0.000 0.677 123 A CB 1.350 20.384 19.000 0.057 0.000 1.278 123 A HN 1.250 nan 8.150 nan 0.000 0.414 124 G N 0.159 108.971 108.800 0.019 0.000 2.305 124 G HA2 0.360 4.348 3.960 0.046 0.000 0.243 124 G HA3 0.360 4.348 3.960 0.046 0.000 0.243 124 G C 0.716 175.582 174.900 -0.057 0.000 1.288 124 G CA 0.581 45.642 45.100 -0.064 0.000 0.901 124 G HN 0.999 nan 8.290 nan 0.000 0.516 125 E N 2.307 122.469 120.200 -0.062 0.000 2.130 125 E HA -0.240 4.137 4.350 0.046 0.000 0.196 125 E C 1.936 178.500 176.600 -0.059 0.000 0.998 125 E CA 0.976 57.346 56.400 -0.050 0.000 0.806 125 E CB -0.080 29.592 29.700 -0.047 0.000 0.738 125 E HN 0.594 nan 8.360 nan 0.000 0.459 126 R N 0.267 120.714 120.500 -0.088 0.000 2.276 126 R HA -0.015 4.352 4.340 0.046 0.000 0.203 126 R C 0.866 177.091 176.300 -0.126 0.000 1.017 126 R CA 0.977 57.010 56.100 -0.111 0.000 1.010 126 R CB 0.115 30.324 30.300 -0.152 0.000 0.900 126 R HN 0.199 nan 8.270 nan 0.000 0.469 127 D N 0.261 120.598 120.400 -0.105 0.000 2.339 127 D HA -0.036 4.632 4.640 0.046 0.000 0.217 127 D C 1.417 177.689 176.300 -0.047 0.000 1.050 127 D CA 0.474 54.419 54.000 -0.091 0.000 0.856 127 D CB 0.251 41.009 40.800 -0.071 0.000 0.922 127 D HN 0.087 nan 8.370 nan 0.000 0.518 128 K N 0.988 121.369 120.400 -0.032 0.000 2.063 128 K HA -0.130 4.218 4.320 0.046 0.000 0.208 128 K C -0.938 175.657 176.600 -0.007 0.000 1.048 128 K CA 1.169 57.452 56.287 -0.008 0.000 0.928 128 K CB -0.355 32.141 32.500 -0.006 0.000 0.713 128 K HN 0.076 nan 8.250 nan 0.000 0.442 129 P HA -0.122 nan 4.420 nan 0.000 0.217 129 P C 1.069 178.312 177.300 -0.095 0.000 1.150 129 P CA 0.918 64.036 63.100 0.030 0.000 0.832 129 P CB 0.063 31.822 31.700 0.097 0.000 0.787 130 L N -1.265 119.815 121.223 -0.238 0.000 1.994 130 L HA -0.147 4.220 4.340 0.046 0.000 0.208 130 L C 2.569 179.298 176.870 -0.235 0.000 1.071 130 L CA 1.772 56.293 54.840 -0.531 0.000 0.745 130 L CB -1.853 40.032 42.059 -0.291 0.000 0.892 130 L HN -0.098 nan 8.230 nan 0.000 0.431 131 L N -0.844 120.398 121.223 0.032 0.000 2.012 131 L HA -0.220 4.147 4.340 0.046 0.000 0.210 131 L C 2.499 179.436 176.870 0.112 0.000 1.073 131 L CA 1.381 56.359 54.840 0.230 0.000 0.748 131 L CB -0.556 41.615 42.059 0.187 0.000 0.891 131 L HN 0.368 nan 8.230 nan 0.000 0.431 132 E N -0.511 119.705 120.200 0.027 0.000 2.274 132 E HA -0.090 4.288 4.350 0.046 0.000 0.194 132 E C 2.039 178.640 176.600 0.002 0.000 0.996 132 E CA 0.882 57.298 56.400 0.026 0.000 0.840 132 E CB -0.073 29.648 29.700 0.034 0.000 0.772 132 E HN 0.566 nan 8.360 nan 0.000 0.491 133 G N 0.188 108.966 108.800 -0.038 0.000 2.921 133 G HA2 0.173 4.161 3.960 0.046 0.000 0.213 133 G HA3 0.173 4.161 3.960 0.046 0.000 0.213 133 G C 1.065 175.881 174.900 -0.141 0.000 1.143 133 G CA 0.164 45.293 45.100 0.049 0.000 0.764 133 G HN 0.325 nan 8.290 nan 0.000 0.542 134 G N -0.413 108.057 108.800 -0.551 0.000 2.246 134 G HA2 -0.203 3.785 3.960 0.046 0.000 0.273 134 G HA3 -0.203 3.785 3.960 0.046 0.000 0.273 134 G C 0.025 174.394 174.900 -0.884 0.000 1.055 134 G CA 0.714 45.053 45.100 -1.268 0.000 0.851 134 G HN 1.309 nan 8.290 nan 0.000 0.500 135 Y N -2.851 117.190 120.300 -0.432 0.000 2.602 135 Y HA 0.771 5.353 4.550 0.054 0.000 0.342 135 Y C -0.205 175.764 175.900 0.116 0.000 1.029 135 Y CA -3.495 54.547 58.100 -0.096 0.000 1.080 135 Y CB 0.987 39.424 38.460 -0.039 0.000 1.284 135 Y HN 0.201 nan 8.280 nan 0.000 0.485 136 Y N 4.912 125.396 120.300 0.307 0.000 2.336 136 Y HA 0.442 5.018 4.550 0.045 0.000 0.335 136 Y C -2.338 173.789 175.900 0.379 0.000 1.046 136 Y CA -2.525 55.739 58.100 0.274 0.000 1.198 136 Y CB 1.210 39.740 38.460 0.116 0.000 1.182 136 Y HN 0.454 nan 8.280 nan 0.000 0.502 137 P HA 0.093 nan 4.420 nan 0.000 0.271 137 P C 0.472 177.961 177.300 0.315 0.000 1.216 137 P CA 1.116 64.388 63.100 0.288 0.000 0.771 137 P CB 1.058 32.833 31.700 0.126 0.000 0.864 138 G N 2.150 111.094 108.800 0.240 0.000 2.168 138 G HA2 -0.244 3.743 3.960 0.046 0.000 0.263 138 G HA3 -0.244 3.743 3.960 0.046 0.000 0.263 138 G C 0.188 175.194 174.900 0.178 0.000 0.977 138 G CA 0.539 45.752 45.100 0.188 0.000 0.659 138 G HN 0.650 nan 8.290 nan 0.000 0.533 139 D N -0.421 120.117 120.400 0.229 0.000 3.256 139 D HA 0.227 4.895 4.640 0.046 0.000 0.332 139 D C 1.311 177.700 176.300 0.148 0.000 1.327 139 D CA -0.160 53.929 54.000 0.150 0.000 0.735 139 D CB -0.171 40.689 40.800 0.099 0.000 1.280 139 D HN 0.386 nan 8.370 nan 0.000 0.572 140 E N -0.119 120.130 120.200 0.081 0.000 2.347 140 E HA -0.052 4.325 4.350 0.046 0.000 0.196 140 E C 1.125 177.740 176.600 0.025 0.000 1.008 140 E CA 0.603 57.018 56.400 0.026 0.000 0.852 140 E CB 0.462 30.025 29.700 -0.228 0.000 0.783 140 E HN 0.261 nan 8.360 nan 0.000 0.505 141 K N 0.873 121.283 120.400 0.016 0.000 2.404 141 K HA 0.030 4.377 4.320 0.046 0.000 0.194 141 K C 0.585 177.200 176.600 0.025 0.000 1.023 141 K CA -0.156 56.137 56.287 0.011 0.000 1.094 141 K CB 0.130 32.628 32.500 -0.003 0.000 0.841 141 K HN -0.082 nan 8.250 nan 0.000 0.523 142 N N 2.100 120.824 118.700 0.041 0.000 2.448 142 N HA -0.024 4.743 4.740 0.046 0.000 0.250 142 N C 0.706 176.248 175.510 0.054 0.000 1.136 142 N CA 0.348 53.416 53.050 0.031 0.000 0.953 142 N CB 0.960 39.447 38.487 0.000 0.000 1.251 142 N HN 0.257 nan 8.380 nan 0.000 0.502 143 E N 2.369 122.597 120.200 0.046 0.000 2.268 143 E HA -0.149 4.229 4.350 0.046 0.000 0.195 143 E C 0.961 177.605 176.600 0.074 0.000 0.995 143 E CA 1.120 57.553 56.400 0.055 0.000 0.836 143 E CB -0.385 29.339 29.700 0.041 0.000 0.763 143 E HN 0.642 nan 8.360 nan 0.000 0.491 144 D N -0.497 119.943 120.400 0.068 0.000 2.348 144 D HA 0.010 4.677 4.640 0.046 0.000 0.216 144 D C 1.417 177.799 176.300 0.137 0.000 0.970 144 D CA 0.566 54.621 54.000 0.092 0.000 0.889 144 D CB 0.356 41.200 40.800 0.074 0.000 0.912 144 D HN 0.424 nan 8.370 nan 0.000 0.524 145 L N 0.007 121.306 121.223 0.126 0.000 2.766 145 L HA 0.288 4.655 4.340 0.046 0.000 0.242 145 L C 0.948 177.988 176.870 0.285 0.000 1.136 145 L CA -0.329 54.628 54.840 0.194 0.000 0.933 145 L CB 0.437 42.547 42.059 0.084 0.000 1.241 145 L HN -0.187 nan 8.230 nan 0.000 0.522 146 A N 0.961 123.901 122.820 0.200 0.000 2.313 146 A HA 0.608 4.956 4.320 0.046 0.000 0.261 146 A C -0.473 177.246 177.584 0.226 0.000 1.090 146 A CA 0.022 52.132 52.037 0.121 0.000 0.807 146 A CB 0.247 19.274 19.000 0.046 0.000 1.055 146 A HN 0.253 nan 8.150 nan 0.000 0.492 147 F N -2.956 117.039 119.950 0.076 0.000 2.686 147 F HA 0.685 5.254 4.527 0.071 0.000 0.311 147 F C -3.250 172.573 175.800 0.038 0.000 1.128 147 F CA -2.872 55.153 58.000 0.043 0.000 0.946 147 F CB 0.484 39.489 39.000 0.008 0.000 1.336 147 F HN 0.237 nan 8.300 nan 0.000 0.457 148 P HA 0.296 nan 4.420 nan 0.000 0.267 148 P C -0.527 176.868 177.300 0.158 0.000 1.209 148 P CA 0.066 63.246 63.100 0.133 0.000 0.763 148 P CB 0.645 32.427 31.700 0.137 0.000 0.816 149 A N 3.369 126.204 122.820 0.024 0.000 2.462 149 A HA 0.408 4.756 4.320 0.046 0.000 0.243 149 A C -0.120 177.531 177.584 0.113 0.000 1.076 149 A CA -0.000 52.049 52.037 0.021 0.000 0.773 149 A CB 0.199 19.186 19.000 -0.021 0.000 1.010 149 A HN 0.467 nan 8.150 nan 0.000 0.493 150 V N 2.976 122.981 119.914 0.150 0.000 2.808 150 V HA 0.416 4.564 4.120 0.046 0.000 0.308 150 V C -0.462 175.687 176.094 0.092 0.000 1.099 150 V CA -0.912 61.471 62.300 0.140 0.000 0.920 150 V CB 2.053 34.010 31.823 0.224 0.000 1.014 150 V HN 0.992 nan 8.190 nan 0.000 0.425 151 K N 3.883 124.312 120.400 0.048 0.000 2.218 151 K HA 0.539 4.887 4.320 0.046 0.000 0.276 151 K C -0.839 175.764 176.600 0.005 0.000 1.022 151 K CA -0.421 55.881 56.287 0.024 0.000 0.946 151 K CB 1.722 34.228 32.500 0.010 0.000 1.000 151 K HN 0.525 nan 8.250 nan 0.000 0.468 152 V N 3.860 123.775 119.914 0.001 0.000 2.406 152 V HA -0.005 4.142 4.120 0.046 0.000 0.272 152 V C 0.705 176.782 176.094 -0.028 0.000 1.043 152 V CA -0.169 62.119 62.300 -0.020 0.000 0.915 152 V CB 1.142 32.962 31.823 -0.006 0.000 0.988 152 V HN 0.800 nan 8.190 nan 0.000 0.466 153 D N 3.543 123.915 120.400 -0.047 0.000 2.183 153 D HA 0.007 4.674 4.640 0.046 0.000 0.205 153 D C 1.036 177.314 176.300 -0.036 0.000 0.962 153 D CA 0.830 54.803 54.000 -0.044 0.000 0.849 153 D CB 0.647 41.411 40.800 -0.060 0.000 0.978 153 D HN 0.428 nan 8.370 nan 0.000 0.488 154 R N 0.469 120.947 120.500 -0.036 0.000 2.502 154 R HA 0.513 4.880 4.340 0.046 0.000 0.298 154 R C -1.623 174.675 176.300 -0.003 0.000 1.018 154 R CA -0.422 55.667 56.100 -0.019 0.000 0.899 154 R CB 1.593 31.881 30.300 -0.020 0.000 1.181 154 R HN -0.139 nan 8.270 nan 0.000 0.444 155 A N 4.661 127.478 122.820 -0.004 0.000 2.260 155 A HA 0.475 4.823 4.320 0.046 0.000 0.308 155 A C -0.018 177.562 177.584 -0.007 0.000 1.254 155 A CA -0.596 51.439 52.037 -0.004 0.000 0.874 155 A CB 0.719 19.710 19.000 -0.014 0.000 1.153 155 A HN 0.580 nan 8.150 nan 0.000 0.527 156 V N 1.036 120.947 119.914 -0.004 0.000 2.713 156 V HA 0.837 4.984 4.120 0.046 0.000 0.307 156 V C -0.285 175.758 176.094 -0.084 0.000 1.052 156 V CA -0.954 61.329 62.300 -0.028 0.000 0.967 156 V CB 1.522 33.349 31.823 0.006 0.000 1.019 156 V HN 0.950 nan 8.190 nan 0.000 0.459 157 K N 1.007 121.348 120.400 -0.099 0.000 2.395 157 K HA 0.558 4.905 4.320 0.046 0.000 0.245 157 K C -0.503 176.001 176.600 -0.159 0.000 1.017 157 K CA -0.775 55.443 56.287 -0.116 0.000 0.852 157 K CB 1.793 34.245 32.500 -0.079 0.000 1.311 157 K HN 0.766 nan 8.250 nan 0.000 0.452 158 E N 0.101 120.209 120.200 -0.153 0.000 2.558 158 E HA 0.119 4.497 4.350 0.046 0.000 0.255 158 E C 0.843 177.334 176.600 -0.182 0.000 0.968 158 E CA 2.040 58.332 56.400 -0.180 0.000 0.939 158 E CB -0.470 29.164 29.700 -0.109 0.000 0.921 158 E HN 0.811 nan 8.360 nan 0.000 0.477 159 G N 3.824 112.456 108.800 -0.279 0.000 2.199 159 G HA2 -0.270 3.717 3.960 0.046 0.000 0.254 159 G HA3 -0.270 3.717 3.960 0.046 0.000 0.254 159 G C -0.185 174.625 174.900 -0.150 0.000 0.982 159 G CA 0.079 45.046 45.100 -0.221 0.000 0.632 159 G HN 0.658 nan 8.290 nan 0.000 0.529 160 D N 0.779 121.098 120.400 -0.134 0.000 2.443 160 D HA 0.423 5.091 4.640 0.046 0.000 0.239 160 D C 1.013 177.305 176.300 -0.014 0.000 1.136 160 D CA 0.383 54.348 54.000 -0.059 0.000 0.879 160 D CB 0.422 41.201 40.800 -0.036 0.000 1.195 160 D HN 0.441 nan 8.370 nan 0.000 0.443 161 R N 0.858 121.366 120.500 0.013 0.000 2.338 161 R HA 0.527 4.895 4.340 0.046 0.000 0.317 161 R C -0.910 175.421 176.300 0.053 0.000 0.968 161 R CA -0.830 55.295 56.100 0.042 0.000 0.849 161 R CB 1.631 31.941 30.300 0.017 0.000 1.128 161 R HN 0.115 nan 8.270 nan 0.000 0.448 162 V N 2.974 122.933 119.914 0.075 0.000 2.357 162 V HA 0.341 4.488 4.120 0.046 0.000 0.284 162 V C -0.270 175.805 176.094 -0.032 0.000 1.018 162 V CA -0.506 61.800 62.300 0.010 0.000 0.841 162 V CB 1.808 33.615 31.823 -0.027 0.000 0.991 162 V HN 0.774 nan 8.190 nan 0.000 0.437 163 T N 6.382 120.911 114.554 -0.041 0.000 2.824 163 T HA 0.673 5.050 4.350 0.046 0.000 0.282 163 T C -0.909 173.755 174.700 -0.061 0.000 0.993 163 T CA -0.330 61.744 62.100 -0.044 0.000 0.967 163 T CB 1.552 70.405 68.868 -0.025 0.000 0.960 163 T HN 0.397 nan 8.240 nan 0.000 0.441 164 L N 3.392 124.574 121.223 -0.068 0.000 2.404 164 L HA 0.671 5.038 4.340 0.046 0.000 0.272 164 L C 0.718 177.557 176.870 -0.052 0.000 0.980 164 L CA 0.718 55.516 54.840 -0.070 0.000 0.836 164 L CB 0.540 42.541 42.059 -0.097 0.000 1.238 164 L HN 0.888 nan 8.230 nan 0.000 0.408 165 G N 4.360 113.136 108.800 -0.039 0.000 2.629 165 G HA2 -0.426 3.561 3.960 0.046 0.000 0.313 165 G HA3 -0.426 3.561 3.960 0.046 0.000 0.313 165 G C 0.438 175.326 174.900 -0.020 0.000 1.217 165 G CA 0.731 45.815 45.100 -0.027 0.000 0.994 165 G HN 1.020 nan 8.290 nan 0.000 0.549 166 D N 0.558 120.949 120.400 -0.014 0.000 2.349 166 D HA 0.250 4.918 4.640 0.046 0.000 0.224 166 D C 0.906 177.202 176.300 -0.007 0.000 1.029 166 D CA 1.283 55.279 54.000 -0.007 0.000 0.879 166 D CB -0.113 40.688 40.800 0.002 0.000 0.906 166 D HN 0.455 nan 8.370 nan 0.000 0.528 167 T N -0.221 114.323 114.554 -0.018 0.000 2.824 167 T HA 0.518 4.895 4.350 0.046 0.000 0.282 167 T C -0.716 173.970 174.700 -0.023 0.000 0.993 167 T CA -0.504 61.585 62.100 -0.018 0.000 0.967 167 T CB 2.024 70.872 68.868 -0.033 0.000 0.960 167 T HN -0.125 nan 8.240 nan 0.000 0.441 168 T N 3.820 118.371 114.554 -0.004 0.000 2.841 168 T HA 0.612 4.989 4.350 0.046 0.000 0.285 168 T C -0.782 173.941 174.700 0.038 0.000 0.991 168 T CA -0.559 61.546 62.100 0.007 0.000 0.966 168 T CB 0.796 69.674 68.868 0.016 0.000 0.962 168 T HN 0.229 nan 8.240 nan 0.000 0.438 169 L N 2.466 123.719 121.223 0.050 0.000 2.334 169 L HA 0.639 5.007 4.340 0.046 0.000 0.276 169 L C 0.472 177.494 176.870 0.253 0.000 1.014 169 L CA -0.496 54.437 54.840 0.155 0.000 0.815 169 L CB 1.889 44.010 42.059 0.104 0.000 1.268 169 L HN 0.555 nan 8.230 nan 0.000 0.428 170 T N 1.632 116.345 114.554 0.266 0.000 2.797 170 T HA 0.677 5.055 4.350 0.046 0.000 0.279 170 T C -0.104 174.596 174.700 0.000 0.000 0.991 170 T CA -0.586 61.578 62.100 0.107 0.000 0.979 170 T CB 1.565 70.439 68.868 0.009 0.000 0.943 170 T HN 0.668 nan 8.240 nan 0.000 0.444 171 A N 3.541 126.198 122.820 -0.271 0.000 2.366 171 A HA 0.486 4.833 4.320 0.046 0.000 0.272 171 A C -0.234 176.936 177.584 -0.690 0.000 1.135 171 A CA -0.417 51.178 52.037 -0.736 0.000 0.804 171 A CB 0.138 18.689 19.000 -0.748 0.000 1.064 171 A HN 0.906 nan 8.150 nan 0.000 0.499 172 H N 1.449 120.278 119.070 -0.401 0.000 2.589 172 H HA 0.462 5.040 4.556 0.037 0.000 0.335 172 H C -0.029 175.149 175.328 -0.251 0.000 1.019 172 H CA -0.161 55.747 56.048 -0.233 0.000 1.213 172 H CB 1.788 31.474 29.762 -0.127 0.000 1.472 172 H HN 0.818 nan 8.280 nan 0.000 0.508 173 A N 3.067 125.825 122.820 -0.102 0.000 2.396 173 A HA 0.307 4.654 4.320 0.046 0.000 0.279 173 A C 0.593 178.131 177.584 -0.076 0.000 1.165 173 A CA -0.273 51.690 52.037 -0.123 0.000 0.824 173 A CB -0.329 18.604 19.000 -0.111 0.000 1.100 173 A HN 0.750 nan 8.150 nan 0.000 0.516 174 T N 1.620 116.111 114.554 -0.105 0.000 3.658 174 T HA 0.447 4.825 4.350 0.046 0.000 0.245 174 T C -2.614 171.991 174.700 -0.157 0.000 1.292 174 T CA -1.262 60.786 62.100 -0.086 0.000 1.598 174 T CB 0.588 69.443 68.868 -0.022 0.000 0.861 174 T HN 0.473 nan 8.240 nan 0.000 0.663 175 P HA 0.610 nan 4.420 nan 0.000 0.274 175 P C 0.853 177.992 177.300 -0.268 0.000 1.256 175 P CA 0.546 63.540 63.100 -0.177 0.000 0.795 175 P CB 1.234 32.870 31.700 -0.107 0.000 1.038 176 G N 0.068 108.696 108.800 -0.287 0.000 3.826 176 G HA2 -0.217 3.771 3.960 0.046 0.000 0.194 176 G HA3 -0.217 3.771 3.960 0.046 0.000 0.194 176 G C 1.137 175.582 174.900 -0.759 0.000 2.087 176 G CA 0.430 45.060 45.100 -0.783 0.000 1.230 176 G HN 0.611 nan 8.290 nan 0.000 0.393 177 H N 1.953 120.622 119.070 -0.669 0.000 2.422 177 H HA 0.310 4.901 4.556 0.057 0.000 0.298 177 H C 1.459 176.717 175.328 -0.116 0.000 1.098 177 H CA 2.668 58.606 56.048 -0.183 0.000 1.315 177 H CB 0.070 29.713 29.762 -0.199 0.000 1.382 177 H HN 0.733 nan 8.280 nan 0.000 0.523 178 S N -2.022 113.561 115.700 -0.195 0.000 2.618 178 S HA 0.293 4.790 4.470 0.046 0.000 0.277 178 S C -2.304 172.096 174.600 -0.332 0.000 1.138 178 S CA -1.070 56.984 58.200 -0.244 0.000 0.844 178 S CB 2.238 65.243 63.200 -0.324 0.000 1.127 178 S HN -0.062 nan 8.310 nan 0.000 0.474 179 P HA 0.127 nan 4.420 nan 0.000 0.221 179 P C 1.011 178.083 177.300 -0.379 0.000 1.150 179 P CA 1.463 64.067 63.100 -0.826 0.000 0.800 179 P CB -0.368 30.717 31.700 -1.025 0.000 0.787 180 G N -1.392 107.241 108.800 -0.277 0.000 3.575 180 G HA2 0.034 4.022 3.960 0.046 0.000 0.273 180 G HA3 0.034 4.022 3.960 0.046 0.000 0.273 180 G C -0.116 174.689 174.900 -0.158 0.000 1.053 180 G CA -0.170 44.819 45.100 -0.185 0.000 0.803 180 G HN 0.270 nan 8.290 nan 0.000 0.528 181 c N 2.181 120.679 118.600 -0.170 0.000 2.419 181 c HA 0.385 4.983 4.570 0.046 0.000 0.398 181 c C 0.678 174.658 174.090 -0.185 0.000 1.498 181 c CA 0.684 56.922 56.329 -0.151 0.000 1.494 181 c CB -1.034 41.355 42.510 -0.203 0.000 2.485 181 c HN 0.335 nan 8.230 nan 0.000 0.608 182 T N 5.692 120.128 114.554 -0.197 0.000 2.841 182 T HA 0.362 4.740 4.350 0.046 0.000 0.285 182 T C -0.452 174.021 174.700 -0.378 0.000 0.991 182 T CA -0.267 61.613 62.100 -0.366 0.000 0.966 182 T CB 1.476 70.029 68.868 -0.524 0.000 0.962 182 T HN 0.667 nan 8.240 nan 0.000 0.438 183 S N 2.221 117.731 115.700 -0.317 0.000 2.462 183 S HA 0.482 4.980 4.470 0.046 0.000 0.294 183 S C -1.097 173.428 174.600 -0.124 0.000 1.144 183 S CA -0.790 57.351 58.200 -0.099 0.000 1.088 183 S CB 0.567 63.811 63.200 0.073 0.000 1.009 183 S HN 0.604 nan 8.310 nan 0.000 0.484 184 W N 1.849 123.261 121.300 0.188 0.000 2.417 184 W HA 0.454 5.075 4.660 -0.065 0.000 0.315 184 W C 0.288 176.973 176.519 0.276 0.000 1.045 184 W CA -0.545 56.914 57.345 0.191 0.000 1.221 184 W CB 0.791 30.290 29.460 0.066 0.000 1.309 184 W HN 0.579 nan 8.180 nan 0.000 0.453 185 E N 4.920 125.399 120.200 0.464 0.000 2.204 185 E HA 0.674 5.051 4.350 0.046 0.000 0.276 185 E C -0.379 176.376 176.600 0.257 0.000 0.974 185 E CA -0.688 55.897 56.400 0.308 0.000 0.815 185 E CB 1.009 30.885 29.700 0.292 0.000 1.119 185 E HN 0.563 nan 8.360 nan 0.000 0.393 186 M N 0.607 120.307 119.600 0.167 0.000 2.622 186 M HA 0.506 5.014 4.480 0.046 0.000 0.276 186 M C -1.324 175.007 176.300 0.052 0.000 1.265 186 M CA -0.856 54.515 55.300 0.119 0.000 0.850 186 M CB 2.231 34.916 32.600 0.141 0.000 1.720 186 M HN 0.177 nan 8.290 nan 0.000 0.465 187 T N 2.214 116.791 114.554 0.038 0.000 2.829 187 T HA 0.685 5.063 4.350 0.046 0.000 0.282 187 T C -0.122 174.581 174.700 0.005 0.000 0.990 187 T CA -0.622 61.487 62.100 0.014 0.000 1.028 187 T CB 1.483 70.361 68.868 0.018 0.000 0.951 187 T HN 0.705 nan 8.240 nan 0.000 0.460 188 V N 0.068 119.976 119.914 -0.010 0.000 3.155 188 V HA 0.795 4.942 4.120 0.046 0.000 0.313 188 V C -1.090 175.000 176.094 -0.007 0.000 1.162 188 V CA -1.282 61.011 62.300 -0.013 0.000 1.048 188 V CB 1.950 33.752 31.823 -0.034 0.000 1.092 188 V HN 0.489 nan 8.190 nan 0.000 0.447 189 K N 1.410 121.808 120.400 -0.003 0.000 2.138 189 K HA 0.586 4.933 4.320 0.046 0.000 0.263 189 K C -1.331 175.271 176.600 0.003 0.000 0.965 189 K CA -0.088 56.201 56.287 0.002 0.000 0.868 189 K CB 1.605 34.111 32.500 0.009 0.000 1.083 189 K HN 1.020 nan 8.250 nan 0.000 0.443 190 D N 0.944 121.348 120.400 0.006 0.000 2.469 190 D HA 0.414 5.081 4.640 0.046 0.000 0.251 190 D C 0.715 177.023 176.300 0.013 0.000 1.173 190 D CA 0.247 54.254 54.000 0.012 0.000 0.882 190 D CB 0.744 41.552 40.800 0.014 0.000 1.129 190 D HN 0.642 nan 8.370 nan 0.000 0.549 191 G N 4.666 113.475 108.800 0.016 0.000 2.622 191 G HA2 -0.391 3.597 3.960 0.046 0.000 0.307 191 G HA3 -0.391 3.597 3.960 0.046 0.000 0.307 191 G C 0.884 175.792 174.900 0.013 0.000 1.226 191 G CA 0.844 45.953 45.100 0.015 0.000 0.997 191 G HN 0.673 nan 8.290 nan 0.000 0.551 192 K N 1.719 122.126 120.400 0.011 0.000 2.404 192 K HA 0.228 4.576 4.320 0.046 0.000 0.194 192 K C 0.874 177.479 176.600 0.008 0.000 1.023 192 K CA 1.019 57.312 56.287 0.010 0.000 1.094 192 K CB 0.237 32.743 32.500 0.009 0.000 0.841 192 K HN 0.852 nan 8.250 nan 0.000 0.523 193 E N 1.632 121.837 120.200 0.008 0.000 2.204 193 E HA 0.180 4.557 4.350 0.046 0.000 0.276 193 E C -1.172 175.430 176.600 0.004 0.000 0.974 193 E CA -0.939 55.465 56.400 0.006 0.000 0.815 193 E CB 0.938 30.642 29.700 0.005 0.000 1.119 193 E HN -0.088 nan 8.360 nan 0.000 0.393 194 D N 2.123 122.525 120.400 0.004 0.000 2.382 194 D HA 0.228 4.896 4.640 0.046 0.000 0.245 194 D C -0.344 175.954 176.300 -0.002 0.000 1.120 194 D CA -0.002 53.999 54.000 0.002 0.000 0.890 194 D CB 0.698 41.500 40.800 0.004 0.000 1.201 194 D HN 0.247 nan 8.370 nan 0.000 0.433 195 R N 1.837 122.333 120.500 -0.007 0.000 2.628 195 R HA 0.302 4.669 4.340 0.046 0.000 0.288 195 R C -0.414 175.871 176.300 -0.024 0.000 0.980 195 R CA -0.759 55.332 56.100 -0.015 0.000 0.891 195 R CB 1.723 32.013 30.300 -0.017 0.000 1.188 195 R HN 0.354 nan 8.270 nan 0.000 0.450 196 E N 2.160 122.343 120.200 -0.028 0.000 2.167 196 E HA 0.258 4.635 4.350 0.046 0.000 0.284 196 E C -0.344 176.214 176.600 -0.070 0.000 1.016 196 E CA -0.557 55.823 56.400 -0.032 0.000 0.817 196 E CB 2.047 31.734 29.700 -0.022 0.000 1.080 196 E HN 0.172 nan 8.360 nan 0.000 0.397 197 V N 4.131 123.986 119.914 -0.098 0.000 2.472 197 V HA 0.319 4.467 4.120 0.046 0.000 0.290 197 V C -0.221 175.763 176.094 -0.184 0.000 1.037 197 V CA -0.854 61.318 62.300 -0.213 0.000 0.908 197 V CB 1.562 33.190 31.823 -0.326 0.000 0.985 197 V HN 0.442 nan 8.190 nan 0.000 0.454 198 L N 5.090 126.172 121.223 -0.234 0.000 2.343 198 L HA 0.594 4.961 4.340 0.046 0.000 0.278 198 L C -0.817 175.943 176.870 -0.183 0.000 0.996 198 L CA -0.021 54.762 54.840 -0.095 0.000 0.831 198 L CB 1.228 43.279 42.059 -0.013 0.000 1.232 198 L HN 0.492 nan 8.230 nan 0.000 0.413 199 F N 5.998 125.951 119.950 0.006 0.000 2.509 199 F HA 0.199 4.719 4.527 -0.012 0.000 0.350 199 F C 0.191 176.063 175.800 0.120 0.000 1.220 199 F CA -0.105 57.887 58.000 -0.013 0.000 1.151 199 F CB -0.153 38.835 39.000 -0.019 0.000 1.379 199 F HN 0.345 nan 8.300 nan 0.000 0.610 200 F N 3.723 123.738 119.950 0.108 0.000 2.529 200 F HA 0.105 4.678 4.527 0.076 0.000 0.365 200 F C 1.553 177.439 175.800 0.143 0.000 1.102 200 F CA -1.390 56.678 58.000 0.113 0.000 1.271 200 F CB 0.734 39.803 39.000 0.113 0.000 1.120 200 F HN 0.643 nan 8.300 nan 0.000 0.579 201 c N 2.397 120.599 118.600 -0.662 0.000 2.481 201 c HA 0.398 4.996 4.570 0.046 0.000 0.275 201 c C 0.771 174.587 174.090 -0.455 0.000 1.419 201 c CA 0.311 56.387 56.329 -0.421 0.000 1.773 201 c CB -1.510 40.817 42.510 -0.306 0.000 1.862 201 c HN 1.132 nan 8.230 nan 0.000 0.530 202 S N -2.141 113.039 115.700 -0.867 0.000 2.694 202 S HA 0.256 4.754 4.470 0.046 0.000 0.784 202 S C -0.112 174.287 174.600 -0.335 0.000 0.785 202 S CA 0.226 58.146 58.200 -0.467 0.000 1.565 202 S CB -1.320 61.523 63.200 -0.595 0.000 1.132 202 S HN 1.642 nan 8.310 nan 0.000 0.234 203 G N 2.780 111.733 108.800 0.255 0.000 3.969 203 G HA2 0.449 4.436 3.960 0.046 0.000 0.291 203 G HA3 0.449 4.436 3.960 0.046 0.000 0.291 203 G C 0.308 175.619 174.900 0.685 0.000 1.016 203 G CA 0.600 46.032 45.100 0.552 0.000 0.819 203 G HN 1.413 nan 8.290 nan 0.000 0.493 204 T N -1.832 113.045 114.554 0.538 0.000 2.899 204 T HA 0.364 4.741 4.350 0.046 0.000 0.295 204 T C 1.498 176.624 174.700 0.710 0.000 1.033 204 T CA -0.346 62.078 62.100 0.540 0.000 1.084 204 T CB 2.106 71.234 68.868 0.432 0.000 0.979 204 T HN -0.133 nan 8.240 nan 0.000 0.532 205 V N 2.601 122.781 119.914 0.443 0.000 2.323 205 V HA 0.080 4.228 4.120 0.046 0.000 0.244 205 V C 2.457 178.758 176.094 0.345 0.000 1.041 205 V CA 1.811 64.302 62.300 0.319 0.000 1.025 205 V CB -1.963 29.894 31.823 0.057 0.000 0.656 205 V HN 1.404 nan 8.190 nan 0.000 0.451 206 A N 0.017 123.029 122.820 0.321 0.000 5.308 206 A HA -0.353 3.995 4.320 0.046 0.000 0.321 206 A C 1.229 178.919 177.584 0.177 0.000 1.849 206 A CA 2.100 54.329 52.037 0.319 0.000 0.713 206 A CB -1.600 17.724 19.000 0.539 0.000 1.360 206 A HN 0.384 nan 8.150 nan 0.000 0.384 207 L N 0.879 122.164 121.223 0.104 0.000 2.591 207 L HA 0.090 4.457 4.340 0.046 0.000 0.228 207 L C 0.531 177.411 176.870 0.017 0.000 1.133 207 L CA -0.128 54.675 54.840 -0.062 0.000 0.880 207 L CB -0.563 41.251 42.059 -0.409 0.000 1.033 207 L HN 0.488 nan 8.230 nan 0.000 0.450 208 N N 1.461 120.248 118.700 0.145 0.000 2.525 208 N HA 0.158 4.925 4.740 0.046 0.000 0.271 208 N C -0.027 175.550 175.510 0.111 0.000 1.194 208 N CA 0.117 53.286 53.050 0.199 0.000 0.964 208 N CB 0.700 39.363 38.487 0.292 0.000 1.126 208 N HN 0.092 nan 8.380 nan 0.000 0.452 209 R N 1.907 122.468 120.500 0.102 0.000 2.297 209 R HA 0.311 4.679 4.340 0.046 0.000 0.308 209 R C 0.877 177.201 176.300 0.039 0.000 1.029 209 R CA -0.376 55.752 56.100 0.046 0.000 0.929 209 R CB 1.085 31.408 30.300 0.039 0.000 1.046 209 R HN 0.484 nan 8.270 nan 0.000 0.461 210 L N 2.275 123.495 121.223 -0.004 0.000 2.470 210 L HA 0.170 4.537 4.340 0.046 0.000 0.219 210 L C 0.401 177.262 176.870 -0.015 0.000 1.071 210 L CA 0.144 54.977 54.840 -0.011 0.000 0.850 210 L CB 0.504 42.500 42.059 -0.105 0.000 1.040 210 L HN 0.410 nan 8.230 nan 0.000 0.475 211 V N -4.950 114.951 119.914 -0.022 0.000 3.188 211 V HA 0.923 5.071 4.120 0.046 0.000 0.305 211 V C 0.254 176.341 176.094 -0.011 0.000 1.232 211 V CA -0.184 62.106 62.300 -0.017 0.000 1.043 211 V CB 1.075 32.883 31.823 -0.025 0.000 1.068 211 V HN 0.240 nan 8.190 nan 0.000 0.439 212 G N 0.966 109.762 108.800 -0.007 0.000 4.315 212 G HA2 -0.159 3.828 3.960 0.046 0.000 0.280 212 G HA3 -0.159 3.828 3.960 0.046 0.000 0.280 212 G C -0.039 174.862 174.900 0.002 0.000 1.649 212 G CA 0.396 45.494 45.100 -0.004 0.000 1.108 212 G HN 1.129 nan 8.290 nan 0.000 0.667 213 Q N 2.386 122.190 119.800 0.007 0.000 2.644 213 Q HA 0.433 4.800 4.340 0.046 0.000 0.245 213 Q C -2.566 173.447 176.000 0.022 0.000 1.064 213 Q CA -1.547 54.266 55.803 0.016 0.000 0.860 213 Q CB 1.654 30.404 28.738 0.019 0.000 1.145 213 Q HN 0.397 nan 8.270 nan 0.000 0.515 214 P HA 0.027 nan 4.420 nan 0.000 0.267 214 P C 0.874 178.196 177.300 0.037 0.000 1.200 214 P CA 0.170 63.274 63.100 0.006 0.000 0.772 214 P CB 0.806 32.485 31.700 -0.035 0.000 0.855 215 T N 0.531 115.123 114.554 0.063 0.000 2.803 215 T HA -0.093 4.285 4.350 0.046 0.000 0.269 215 T C 0.462 175.303 174.700 0.235 0.000 1.052 215 T CA 1.785 63.985 62.100 0.166 0.000 1.136 215 T CB -0.608 68.402 68.868 0.237 0.000 0.864 215 T HN 0.611 nan 8.240 nan 0.000 0.467 216 Y N -2.011 118.340 120.300 0.085 0.000 2.638 216 Y HA 0.703 5.280 4.550 0.046 0.000 0.335 216 Y C -0.846 175.087 175.900 0.055 0.000 1.155 216 Y CA -2.400 55.737 58.100 0.061 0.000 1.046 216 Y CB 0.740 39.227 38.460 0.045 0.000 1.303 216 Y HN -0.128 nan 8.280 nan 0.000 0.460 217 A N 1.239 124.160 122.820 0.168 0.000 2.492 217 A HA 0.478 4.826 4.320 0.046 0.000 0.254 217 A C 1.310 178.911 177.584 0.028 0.000 1.091 217 A CA 0.636 52.712 52.037 0.064 0.000 0.768 217 A CB -1.224 17.836 19.000 0.100 0.000 1.028 217 A HN 2.329 nan 8.150 nan 0.000 0.498 218 G N 1.913 110.674 108.800 -0.066 0.000 2.141 218 G HA2 -0.260 3.727 3.960 0.046 0.000 0.242 218 G HA3 -0.260 3.727 3.960 0.046 0.000 0.242 218 G C 0.862 175.679 174.900 -0.138 0.000 0.982 218 G CA 0.395 45.470 45.100 -0.041 0.000 0.662 218 G HN 1.106 nan 8.290 nan 0.000 0.527 219 I N 0.147 120.470 120.570 -0.412 0.000 2.208 219 I HA -0.201 3.996 4.170 0.046 0.000 0.245 219 I C 2.602 178.738 176.117 0.032 0.000 1.097 219 I CA 2.214 63.241 61.300 -0.454 0.000 1.363 219 I CB -0.109 37.495 38.000 -0.659 0.000 1.051 219 I HN 0.179 nan 8.210 nan 0.000 0.413 220 V N 1.066 121.041 119.914 0.102 0.000 2.261 220 V HA -0.314 3.833 4.120 0.046 0.000 0.246 220 V C 2.167 178.317 176.094 0.093 0.000 1.047 220 V CA 2.291 64.742 62.300 0.251 0.000 1.015 220 V CB -0.849 31.113 31.823 0.232 0.000 0.642 220 V HN 0.455 nan 8.190 nan 0.000 0.446 221 D N -0.104 120.316 120.400 0.034 0.000 2.149 221 D HA -0.167 4.500 4.640 0.046 0.000 0.198 221 D C 1.910 178.174 176.300 -0.059 0.000 0.990 221 D CA 1.410 55.403 54.000 -0.011 0.000 0.839 221 D CB -0.283 40.517 40.800 0.001 0.000 0.948 221 D HN 0.444 nan 8.370 nan 0.000 0.460 222 D N -0.293 120.077 120.400 -0.051 0.000 2.097 222 D HA -0.145 4.523 4.640 0.046 0.000 0.195 222 D C 2.096 178.253 176.300 -0.238 0.000 0.989 222 D CA 0.756 54.695 54.000 -0.101 0.000 0.827 222 D CB -0.597 40.184 40.800 -0.032 0.000 0.966 222 D HN 0.340 nan 8.370 nan 0.000 0.456 223 Y N 1.178 121.254 120.300 -0.374 0.000 2.114 223 Y HA -0.190 4.389 4.550 0.048 0.000 0.282 223 Y C 2.686 177.873 175.900 -1.188 0.000 1.165 223 Y CA 1.436 59.042 58.100 -0.824 0.000 1.148 223 Y CB -0.020 37.864 38.460 -0.958 0.000 0.972 223 Y HN -0.096 nan 8.280 nan 0.000 0.504 224 R N -0.499 119.661 120.500 -0.567 0.000 2.081 224 R HA -0.167 4.200 4.340 0.046 0.000 0.235 224 R C 2.526 178.698 176.300 -0.213 0.000 1.131 224 R CA 1.114 57.014 56.100 -0.334 0.000 0.960 224 R CB -0.621 29.603 30.300 -0.126 0.000 0.856 224 R HN 0.331 nan 8.270 nan 0.000 0.436 225 A N 0.196 122.906 122.820 -0.183 0.000 1.933 225 A HA -0.156 4.192 4.320 0.046 0.000 0.218 225 A C 2.149 179.667 177.584 -0.111 0.000 1.175 225 A CA 1.913 53.886 52.037 -0.107 0.000 0.628 225 A CB -0.707 18.246 19.000 -0.078 0.000 0.814 225 A HN 0.266 nan 8.150 nan 0.000 0.444 226 T N -0.446 113.980 114.554 -0.214 0.000 2.812 226 T HA -0.046 4.331 4.350 0.046 0.000 0.264 226 T C 1.501 176.200 174.700 -0.002 0.000 1.042 226 T CA 1.438 63.462 62.100 -0.126 0.000 1.140 226 T CB -0.398 68.352 68.868 -0.198 0.000 0.870 226 T HN 0.402 nan 8.240 nan 0.000 0.445 227 F N 2.018 121.982 119.950 0.023 0.000 2.095 227 F HA 0.034 4.584 4.527 0.039 0.000 0.298 227 F C 2.687 178.475 175.800 -0.019 0.000 1.104 227 F CA 0.348 58.346 58.000 -0.003 0.000 1.232 227 F CB -1.539 37.439 39.000 -0.038 0.000 0.987 227 F HN 0.139 nan 8.300 nan 0.000 0.475 228 A N -0.050 122.854 122.820 0.139 0.000 1.883 228 A HA -0.259 4.088 4.320 0.046 0.000 0.217 228 A C 2.325 179.934 177.584 0.042 0.000 1.186 228 A CA 2.041 54.120 52.037 0.071 0.000 0.624 228 A CB -0.895 18.129 19.000 0.040 0.000 0.822 228 A HN 0.360 nan 8.150 nan 0.000 0.444 229 K N -0.372 120.047 120.400 0.032 0.000 2.032 229 K HA -0.148 4.199 4.320 0.046 0.000 0.209 229 K C 2.152 178.760 176.600 0.014 0.000 1.048 229 K CA 1.449 57.748 56.287 0.019 0.000 0.927 229 K CB -0.382 32.130 32.500 0.021 0.000 0.712 229 K HN 0.367 nan 8.250 nan 0.000 0.441 230 A N 1.212 124.056 122.820 0.041 0.000 1.940 230 A HA -0.185 4.162 4.320 0.046 0.000 0.219 230 A C 1.843 179.405 177.584 -0.036 0.000 1.176 230 A CA 1.769 53.802 52.037 -0.006 0.000 0.631 230 A CB -0.348 18.625 19.000 -0.044 0.000 0.814 230 A HN 0.349 nan 8.150 nan 0.000 0.446 231 K N -0.642 119.754 120.400 -0.007 0.000 2.365 231 K HA 0.123 4.471 4.320 0.046 0.000 0.199 231 K C 1.787 178.377 176.600 -0.017 0.000 1.045 231 K CA 0.727 57.004 56.287 -0.015 0.000 0.962 231 K CB -0.103 32.398 32.500 0.001 0.000 0.759 231 K HN 0.446 nan 8.250 nan 0.000 0.469 232 A N 0.536 123.347 122.820 -0.015 0.000 2.195 232 A HA 0.154 4.501 4.320 0.046 0.000 0.210 232 A C 0.785 178.351 177.584 -0.030 0.000 1.165 232 A CA 0.005 52.032 52.037 -0.016 0.000 0.806 232 A CB -0.062 18.934 19.000 -0.007 0.000 0.847 232 A HN 0.108 nan 8.150 nan 0.000 0.482 233 M N 0.758 120.328 119.600 -0.049 0.000 2.242 233 M HA 0.223 4.731 4.480 0.046 0.000 0.344 233 M C -0.307 175.960 176.300 -0.056 0.000 1.140 233 M CA 0.121 55.377 55.300 -0.073 0.000 1.160 233 M CB 0.756 33.282 32.600 -0.122 0.000 1.491 233 M HN -0.098 nan 8.290 nan 0.000 0.459 234 K N 3.723 124.093 120.400 -0.050 0.000 2.357 234 K HA 0.461 4.808 4.320 0.046 0.000 0.251 234 K C -1.160 175.415 176.600 -0.042 0.000 1.069 234 K CA -0.163 56.102 56.287 -0.036 0.000 0.994 234 K CB 0.502 32.988 32.500 -0.022 0.000 1.411 234 K HN 0.501 nan 8.250 nan 0.000 0.450 235 I N 2.400 122.941 120.570 -0.048 0.000 2.466 235 I HA 0.146 4.343 4.170 0.046 0.000 0.289 235 I C 0.973 177.061 176.117 -0.049 0.000 1.026 235 I CA -0.438 60.828 61.300 -0.056 0.000 1.078 235 I CB 1.841 39.797 38.000 -0.073 0.000 1.249 235 I HN 0.411 nan 8.210 nan 0.000 0.429 236 D N 4.013 124.385 120.400 -0.047 0.000 2.183 236 D HA 0.021 4.688 4.640 0.046 0.000 0.205 236 D C 0.333 176.608 176.300 -0.042 0.000 0.962 236 D CA 1.436 55.414 54.000 -0.037 0.000 0.849 236 D CB 0.988 41.771 40.800 -0.029 0.000 0.978 236 D HN 0.165 nan 8.370 nan 0.000 0.488 237 V N 2.378 122.246 119.914 -0.077 0.000 2.409 237 V HA 0.187 4.334 4.120 0.046 0.000 0.290 237 V C -0.492 175.495 176.094 -0.178 0.000 1.017 237 V CA -0.826 61.416 62.300 -0.098 0.000 0.841 237 V CB 2.124 33.873 31.823 -0.125 0.000 1.003 237 V HN -0.023 nan 8.190 nan 0.000 0.426 238 L N 7.096 128.232 121.223 -0.144 0.000 2.281 238 L HA 0.608 4.976 4.340 0.046 0.000 0.285 238 L C -0.546 176.084 176.870 -0.399 0.000 1.074 238 L CA 0.644 55.372 54.840 -0.188 0.000 0.817 238 L CB 0.508 42.510 42.059 -0.095 0.000 1.168 238 L HN 0.517 nan 8.230 nan 0.000 0.434 239 L N 4.407 125.317 121.223 -0.521 0.000 2.286 239 L HA 1.000 5.367 4.340 0.046 0.000 0.265 239 L C 0.358 177.121 176.870 -0.178 0.000 1.012 239 L CA -0.622 53.742 54.840 -0.793 0.000 0.818 239 L CB 1.963 43.421 42.059 -1.002 0.000 1.337 239 L HN 0.741 nan 8.230 nan 0.000 0.438 240 G N -0.659 108.223 108.800 0.137 0.000 2.606 240 G HA2 0.466 4.453 3.960 0.046 0.000 0.300 240 G HA3 0.466 4.453 3.960 0.046 0.000 0.300 240 G C -2.810 172.341 174.900 0.419 0.000 1.360 240 G CA -0.429 44.888 45.100 0.362 0.000 0.783 240 G HN 0.312 nan 8.290 nan 0.000 0.484 241 P HA 0.182 nan 4.420 nan 0.000 0.255 241 P C -0.254 176.934 177.300 -0.186 0.000 1.248 241 P CA 0.535 63.604 63.100 -0.051 0.000 0.807 241 P CB 0.235 31.634 31.700 -0.503 0.000 1.150 242 H N -0.342 118.873 119.070 0.243 0.000 2.717 242 H HA 0.223 4.831 4.556 0.088 0.000 0.366 242 H C -1.879 173.550 175.328 0.169 0.000 1.132 242 H CA -1.787 54.366 56.048 0.175 0.000 1.180 242 H CB 2.384 32.254 29.762 0.179 0.000 1.678 242 H HN -0.192 nan 8.280 nan 0.000 0.537 243 P HA -0.079 nan 4.420 nan 0.000 0.226 243 P C 0.606 177.722 177.300 -0.306 0.000 1.153 243 P CA 0.919 63.898 63.100 -0.202 0.000 0.777 243 P CB 0.513 32.096 31.700 -0.196 0.000 0.794 244 E N -0.266 119.914 120.200 -0.033 0.000 2.338 244 E HA -0.069 4.308 4.350 0.046 0.000 0.197 244 E C 1.994 178.583 176.600 -0.018 0.000 1.007 244 E CA 0.392 56.783 56.400 -0.015 0.000 0.849 244 E CB -0.982 28.774 29.700 0.094 0.000 0.774 244 E HN 0.024 nan 8.360 nan 0.000 0.506 245 V N 0.403 120.336 119.914 0.033 0.000 2.380 245 V HA -0.261 3.886 4.120 0.046 0.000 0.251 245 V C 1.454 177.395 176.094 -0.255 0.000 1.063 245 V CA 2.162 64.382 62.300 -0.133 0.000 1.055 245 V CB -0.553 31.378 31.823 0.180 0.000 0.657 245 V HN 0.543 nan 8.190 nan 0.000 0.455 246 Y N -2.131 118.090 120.300 -0.131 0.000 2.779 246 Y HA 0.641 5.212 4.550 0.034 0.000 0.251 246 Y C 1.042 176.932 175.900 -0.017 0.000 1.145 246 Y CA -0.252 57.797 58.100 -0.085 0.000 1.201 246 Y CB -0.207 38.257 38.460 0.007 0.000 1.281 246 Y HN 0.063 nan 8.280 nan 0.000 0.563 247 G N 2.772 111.434 108.800 -0.229 0.000 2.371 247 G HA2 -0.353 3.634 3.960 0.046 0.000 0.299 247 G HA3 -0.353 3.634 3.960 0.046 0.000 0.299 247 G C 0.934 175.690 174.900 -0.240 0.000 1.014 247 G CA 0.714 45.701 45.100 -0.190 0.000 1.097 247 G HN 0.517 nan 8.290 nan 0.000 0.512 248 M N -0.642 118.689 119.600 -0.449 0.000 2.080 248 M HA -0.147 4.361 4.480 0.046 0.000 0.260 248 M C 2.388 178.600 176.300 -0.147 0.000 1.068 248 M CA 2.791 57.937 55.300 -0.256 0.000 1.109 248 M CB -0.485 31.812 32.600 -0.505 0.000 1.342 248 M HN 0.484 nan 8.290 nan 0.000 0.405 249 Q N 0.243 119.913 119.800 -0.217 0.000 2.124 249 Q HA -0.024 4.343 4.340 0.046 0.000 0.202 249 Q C 2.168 178.129 176.000 -0.066 0.000 0.977 249 Q CA 2.319 58.052 55.803 -0.116 0.000 0.850 249 Q CB -0.686 28.013 28.738 -0.064 0.000 0.901 249 Q HN 0.700 nan 8.270 nan 0.000 0.429 250 A N 0.835 123.597 122.820 -0.097 0.000 1.902 250 A HA -0.217 4.130 4.320 0.046 0.000 0.217 250 A C 1.866 179.359 177.584 -0.153 0.000 1.181 250 A CA 1.566 53.544 52.037 -0.098 0.000 0.623 250 A CB -0.299 18.647 19.000 -0.090 0.000 0.818 250 A HN 0.224 nan 8.150 nan 0.000 0.443 251 K N -0.894 119.354 120.400 -0.253 0.000 2.025 251 K HA -0.146 4.201 4.320 0.046 0.000 0.207 251 K C 2.321 178.707 176.600 -0.357 0.000 1.049 251 K CA 1.481 57.483 56.287 -0.476 0.000 0.933 251 K CB -0.148 31.725 32.500 -1.046 0.000 0.714 251 K HN 0.315 nan 8.250 nan 0.000 0.438 252 R N 1.423 121.824 120.500 -0.165 0.000 2.105 252 R HA -0.087 4.280 4.340 0.046 0.000 0.239 252 R C 1.868 178.099 176.300 -0.115 0.000 1.135 252 R CA 1.818 57.849 56.100 -0.115 0.000 0.967 252 R CB -0.718 29.465 30.300 -0.196 0.000 0.861 252 R HN 0.208 nan 8.270 nan 0.000 0.442 253 A N -0.148 122.622 122.820 -0.083 0.000 1.969 253 A HA -0.094 4.254 4.320 0.046 0.000 0.218 253 A C 1.899 179.442 177.584 -0.068 0.000 1.169 253 A CA 1.565 53.565 52.037 -0.063 0.000 0.635 253 A CB -0.365 18.609 19.000 -0.043 0.000 0.810 253 A HN 0.391 nan 8.150 nan 0.000 0.445 254 E N -1.034 119.112 120.200 -0.090 0.000 2.481 254 E HA 0.109 4.486 4.350 0.046 0.000 0.195 254 E C 0.807 177.373 176.600 -0.057 0.000 1.047 254 E CA 0.306 56.660 56.400 -0.077 0.000 0.867 254 E CB -0.492 29.149 29.700 -0.099 0.000 0.858 254 E HN 0.786 nan 8.360 nan 0.000 0.513 255 M N 1.646 121.218 119.600 -0.048 0.000 2.188 255 M HA 0.414 4.921 4.480 0.046 0.000 0.354 255 M C -0.395 175.909 176.300 0.007 0.000 1.342 255 M CA 0.280 55.581 55.300 0.002 0.000 1.117 255 M CB 0.281 32.915 32.600 0.057 0.000 1.670 255 M HN 0.006 nan 8.290 nan 0.000 0.466 256 K N 2.872 123.283 120.400 0.018 0.000 2.535 256 K HA 0.540 4.887 4.320 0.046 0.000 0.250 256 K C -0.799 175.817 176.600 0.026 0.000 0.948 256 K CA -0.060 56.236 56.287 0.015 0.000 0.796 256 K CB 0.417 32.919 32.500 0.003 0.000 1.216 256 K HN 0.901 nan 8.250 nan 0.000 0.432 257 D N 0.254 120.671 120.400 0.029 0.000 2.586 257 D HA 0.452 5.119 4.640 0.046 0.000 0.234 257 D C 1.298 177.612 176.300 0.022 0.000 1.132 257 D CA 1.309 55.327 54.000 0.030 0.000 0.860 257 D CB -0.195 40.623 40.800 0.029 0.000 1.159 257 D HN 2.218 nan 8.370 nan 0.000 0.490 258 G N 0.031 108.845 108.800 0.023 0.000 2.182 258 G HA2 0.344 4.331 3.960 0.046 0.000 0.248 258 G HA3 0.344 4.331 3.960 0.046 0.000 0.248 258 G C 0.294 175.202 174.900 0.014 0.000 1.042 258 G CA 0.698 45.808 45.100 0.017 0.000 0.775 258 G HN 2.094 nan 8.290 nan 0.000 0.501 259 A N -0.599 122.231 122.820 0.016 0.000 2.515 259 A HA 0.906 5.254 4.320 0.046 0.000 0.298 259 A C -2.357 175.237 177.584 0.016 0.000 1.059 259 A CA -1.244 50.800 52.037 0.011 0.000 0.698 259 A CB 1.334 20.336 19.000 0.004 0.000 1.289 259 A HN 0.176 nan 8.150 nan 0.000 0.404 260 P HA 0.078 nan 4.420 nan 0.000 0.267 260 P C -0.418 176.897 177.300 0.026 0.000 1.200 260 P CA -0.269 62.841 63.100 0.016 0.000 0.772 260 P CB 0.396 32.100 31.700 0.006 0.000 0.855 261 N N 3.725 122.455 118.700 0.050 0.000 2.438 261 N HA -0.004 4.763 4.740 0.046 0.000 0.267 261 N C -1.411 174.135 175.510 0.061 0.000 1.222 261 N CA -1.316 51.791 53.050 0.096 0.000 0.930 261 N CB 0.449 39.014 38.487 0.131 0.000 1.083 261 N HN 0.222 nan 8.380 nan 0.000 0.476 262 P HA -0.048 nan 4.420 nan 0.000 0.230 262 P C 0.805 177.964 177.300 -0.235 0.000 1.158 262 P CA 0.776 63.782 63.100 -0.158 0.000 0.769 262 P CB -0.048 31.484 31.700 -0.280 0.000 0.807 263 F N -0.076 119.903 119.950 0.047 0.000 2.604 263 F HA 0.081 4.638 4.527 0.050 0.000 0.298 263 F C 1.511 177.309 175.800 -0.003 0.000 1.131 263 F CA 0.294 58.322 58.000 0.046 0.000 1.457 263 F CB -0.702 38.335 39.000 0.062 0.000 1.095 263 F HN -0.209 nan 8.300 nan 0.000 0.574 264 I N 0.894 121.528 120.570 0.106 0.000 2.329 264 I HA 0.087 4.284 4.170 0.046 0.000 0.295 264 I C 0.206 176.332 176.117 0.014 0.000 1.109 264 I CA -0.026 61.302 61.300 0.047 0.000 1.297 264 I CB 0.333 38.354 38.000 0.034 0.000 1.433 264 I HN -0.304 nan 8.210 nan 0.000 0.509 265 K N 8.221 128.626 120.400 0.007 0.000 2.756 265 K HA 0.346 4.693 4.320 0.046 0.000 0.218 265 K C -2.458 174.137 176.600 -0.008 0.000 1.057 265 K CA -1.126 55.158 56.287 -0.004 0.000 1.056 265 K CB 1.342 33.839 32.500 -0.005 0.000 1.235 265 K HN 0.237 nan 8.250 nan 0.000 0.547 266 P HA 0.038 nan 4.420 nan 0.000 0.225 266 P C 1.158 178.448 177.300 -0.017 0.000 1.148 266 P CA 1.069 64.159 63.100 -0.017 0.000 0.779 266 P CB 0.266 31.957 31.700 -0.014 0.000 0.780 267 G N -0.579 108.214 108.800 -0.012 0.000 2.985 267 G HA2 -0.112 3.876 3.960 0.046 0.000 0.209 267 G HA3 -0.112 3.876 3.960 0.046 0.000 0.209 267 G C 1.388 176.285 174.900 -0.005 0.000 1.165 267 G CA -0.022 45.073 45.100 -0.010 0.000 0.776 267 G HN 0.263 nan 8.290 nan 0.000 0.541 268 E N -0.252 119.946 120.200 -0.005 0.000 2.072 268 E HA -0.071 4.307 4.350 0.046 0.000 0.190 268 E C 2.258 178.868 176.600 0.017 0.000 0.982 268 E CA 0.452 56.858 56.400 0.010 0.000 0.803 268 E CB -0.043 29.660 29.700 0.006 0.000 0.755 268 E HN 0.297 nan 8.360 nan 0.000 0.453 269 L N 0.418 121.629 121.223 -0.021 0.000 2.083 269 L HA -0.123 4.244 4.340 0.046 0.000 0.209 269 L C 2.118 178.966 176.870 -0.035 0.000 1.083 269 L CA 1.277 56.087 54.840 -0.049 0.000 0.752 269 L CB -0.389 41.606 42.059 -0.107 0.000 0.899 269 L HN 0.023 nan 8.230 nan 0.000 0.433 270 V N -0.158 119.739 119.914 -0.028 0.000 2.295 270 V HA -0.302 3.845 4.120 0.046 0.000 0.246 270 V C 2.699 178.782 176.094 -0.019 0.000 1.049 270 V CA 2.176 64.459 62.300 -0.028 0.000 1.024 270 V CB -1.253 30.557 31.823 -0.022 0.000 0.648 270 V HN 0.742 nan 8.190 nan 0.000 0.447 271 T N -1.751 112.807 114.554 0.007 0.000 2.746 271 T HA -0.309 4.068 4.350 0.046 0.000 0.267 271 T C 1.889 176.614 174.700 0.043 0.000 1.039 271 T CA 2.079 64.191 62.100 0.019 0.000 1.142 271 T CB -0.660 68.229 68.868 0.036 0.000 0.866 271 T HN 0.464 nan 8.240 nan 0.000 0.444 272 Y N 2.552 122.812 120.300 -0.067 0.000 2.200 272 Y HA 0.197 4.772 4.550 0.042 0.000 0.290 272 Y C 2.790 178.630 175.900 -0.101 0.000 1.137 272 Y CA 0.703 58.764 58.100 -0.065 0.000 1.163 272 Y CB -0.941 37.480 38.460 -0.065 0.000 0.988 272 Y HN 0.290 nan 8.280 nan 0.000 0.518 273 A N -1.000 121.709 122.820 -0.185 0.000 1.969 273 A HA -0.148 4.200 4.320 0.046 0.000 0.218 273 A C 2.202 179.600 177.584 -0.309 0.000 1.169 273 A CA 2.065 53.942 52.037 -0.266 0.000 0.635 273 A CB -1.216 17.713 19.000 -0.117 0.000 0.810 273 A HN 0.497 nan 8.150 nan 0.000 0.445 274 T N 0.642 115.078 114.554 -0.198 0.000 2.746 274 T HA -0.159 4.218 4.350 0.046 0.000 0.267 274 T C 2.372 176.939 174.700 -0.222 0.000 1.039 274 T CA 1.974 63.965 62.100 -0.181 0.000 1.142 274 T CB -0.437 68.375 68.868 -0.094 0.000 0.866 274 T HN 0.813 nan 8.240 nan 0.000 0.444 275 S N 1.939 117.514 115.700 -0.208 0.000 2.382 275 S HA -0.001 4.497 4.470 0.046 0.000 0.228 275 S C 2.109 176.541 174.600 -0.280 0.000 1.027 275 S CA 0.782 58.867 58.200 -0.192 0.000 0.991 275 S CB -0.864 62.269 63.200 -0.112 0.000 0.823 275 S HN 0.420 nan 8.310 nan 0.000 0.469 276 L N 1.319 122.271 121.223 -0.452 0.000 2.083 276 L HA -0.065 4.302 4.340 0.046 0.000 0.209 276 L C 3.129 179.624 176.870 -0.625 0.000 1.083 276 L CA 1.414 55.982 54.840 -0.454 0.000 0.752 276 L CB -0.724 41.076 42.059 -0.431 0.000 0.899 276 L HN 0.447 nan 8.230 nan 0.000 0.433 277 S N -0.317 114.828 115.700 -0.925 0.000 2.383 277 S HA -0.186 4.311 4.470 0.046 0.000 0.227 277 S C 1.807 176.273 174.600 -0.225 0.000 1.026 277 S CA 1.356 59.056 58.200 -0.833 0.000 0.981 277 S CB -0.049 62.785 63.200 -0.610 0.000 0.818 277 S HN 0.443 nan 8.310 nan 0.000 0.472 278 E N 0.290 120.378 120.200 -0.187 0.000 2.072 278 E HA -0.159 4.218 4.350 0.046 0.000 0.191 278 E C 1.763 178.337 176.600 -0.044 0.000 0.985 278 E CA 1.374 57.728 56.400 -0.077 0.000 0.801 278 E CB -0.208 29.447 29.700 -0.075 0.000 0.750 278 E HN 0.584 nan 8.360 nan 0.000 0.452 279 D N -0.019 120.344 120.400 -0.062 0.000 2.144 279 D HA -0.182 4.485 4.640 0.046 0.000 0.199 279 D C 1.627 177.926 176.300 -0.001 0.000 0.984 279 D CA 0.670 54.657 54.000 -0.023 0.000 0.834 279 D CB -0.091 40.706 40.800 -0.006 0.000 0.955 279 D HN 0.081 nan 8.370 nan 0.000 0.465 280 F N 1.161 121.051 119.950 -0.100 0.000 2.095 280 F HA -0.204 4.349 4.527 0.044 0.000 0.298 280 F C 1.831 177.606 175.800 -0.042 0.000 1.104 280 F CA 1.808 59.774 58.000 -0.057 0.000 1.232 280 F CB -0.269 38.774 39.000 0.071 0.000 0.987 280 F HN -0.080 nan 8.300 nan 0.000 0.475 281 D N 0.648 121.105 120.400 0.096 0.000 2.123 281 D HA -0.194 4.473 4.640 0.046 0.000 0.196 281 D C 2.459 178.703 176.300 -0.093 0.000 0.992 281 D CA 2.200 56.210 54.000 0.017 0.000 0.833 281 D CB -0.695 40.144 40.800 0.066 0.000 0.954 281 D HN 0.433 nan 8.370 nan 0.000 0.455 282 K N 1.108 121.463 120.400 -0.075 0.000 2.057 282 K HA -0.158 4.190 4.320 0.046 0.000 0.207 282 K C 2.070 178.598 176.600 -0.120 0.000 1.049 282 K CA 1.273 57.514 56.287 -0.077 0.000 0.931 282 K CB -0.834 31.637 32.500 -0.050 0.000 0.714 282 K HN 0.095 nan 8.250 nan 0.000 0.440 283 Q N -0.464 119.229 119.800 -0.178 0.000 2.172 283 Q HA 0.016 4.383 4.340 0.046 0.000 0.200 283 Q C 2.191 178.030 176.000 -0.269 0.000 0.964 283 Q CA 1.103 56.784 55.803 -0.203 0.000 0.855 283 Q CB -0.432 28.174 28.738 -0.221 0.000 0.918 283 Q HN 0.476 nan 8.270 nan 0.000 0.444 284 L N 0.753 121.729 121.223 -0.411 0.000 2.083 284 L HA -0.066 4.301 4.340 0.046 0.000 0.209 284 L C 2.031 178.793 176.870 -0.179 0.000 1.083 284 L CA 2.007 56.633 54.840 -0.356 0.000 0.752 284 L CB -0.813 40.987 42.059 -0.431 0.000 0.899 284 L HN 0.124 nan 8.230 nan 0.000 0.433 285 A N -0.654 122.082 122.820 -0.139 0.000 1.898 285 A HA -0.221 4.127 4.320 0.046 0.000 0.216 285 A C 2.436 179.977 177.584 -0.072 0.000 1.181 285 A CA 1.728 53.717 52.037 -0.080 0.000 0.620 285 A CB -0.559 18.406 19.000 -0.058 0.000 0.819 285 A HN 0.501 nan 8.150 nan 0.000 0.442 286 K N -0.326 120.026 120.400 -0.081 0.000 2.026 286 K HA -0.198 4.149 4.320 0.046 0.000 0.208 286 K C 2.173 178.736 176.600 -0.061 0.000 1.048 286 K CA 1.727 57.977 56.287 -0.062 0.000 0.929 286 K CB -0.251 32.212 32.500 -0.061 0.000 0.713 286 K HN 0.593 nan 8.250 nan 0.000 0.439 287 Q N -0.329 119.423 119.800 -0.080 0.000 2.167 287 Q HA -0.106 4.261 4.340 0.046 0.000 0.202 287 Q C 1.990 177.958 176.000 -0.054 0.000 0.970 287 Q CA 1.819 57.581 55.803 -0.068 0.000 0.855 287 Q CB 0.027 28.713 28.738 -0.087 0.000 0.911 287 Q HN 0.396 nan 8.270 nan 0.000 0.438 288 T N 0.905 115.424 114.554 -0.059 0.000 2.777 288 T HA -0.135 4.242 4.350 0.046 0.000 0.266 288 T C 1.929 176.610 174.700 -0.031 0.000 1.040 288 T CA 1.213 63.288 62.100 -0.041 0.000 1.141 288 T CB -0.242 68.602 68.868 -0.041 0.000 0.868 288 T HN 0.388 nan 8.240 nan 0.000 0.444 289 A N 1.461 124.261 122.820 -0.033 0.000 1.933 289 A HA 0.157 4.504 4.320 0.046 0.000 0.218 289 A C 2.577 180.148 177.584 -0.022 0.000 1.175 289 A CA 1.731 53.753 52.037 -0.025 0.000 0.628 289 A CB -0.989 17.996 19.000 -0.026 0.000 0.814 289 A HN 0.506 nan 8.150 nan 0.000 0.444 290 A N -0.459 122.345 122.820 -0.026 0.000 2.121 290 A HA 0.084 4.432 4.320 0.046 0.000 0.218 290 A C 1.987 179.560 177.584 -0.018 0.000 1.154 290 A CA 1.106 53.130 52.037 -0.022 0.000 0.679 290 A CB -0.545 18.440 19.000 -0.025 0.000 0.795 290 A HN 0.491 nan 8.150 nan 0.000 0.458 291 L N -0.304 120.908 121.223 -0.019 0.000 2.201 291 L HA -0.091 4.276 4.340 0.046 0.000 0.212 291 L C 0.543 177.407 176.870 -0.011 0.000 1.105 291 L CA 0.499 55.330 54.840 -0.014 0.000 0.775 291 L CB -0.388 41.663 42.059 -0.014 0.000 0.913 291 L HN 0.398 nan 8.230 nan 0.000 0.440 292 E N 1.941 122.134 120.200 -0.012 0.000 2.029 292 E HA 0.117 4.494 4.350 0.046 0.000 0.276 292 E C 0.362 176.957 176.600 -0.009 0.000 1.163 292 E CA -0.239 56.155 56.400 -0.010 0.000 0.909 292 E CB 0.365 30.059 29.700 -0.010 0.000 1.046 292 E HN 0.166 nan 8.360 nan 0.000 0.406 293 K N 2.281 122.676 120.400 -0.008 0.000 2.402 293 K HA 0.273 4.620 4.320 0.046 0.000 0.285 293 K C 0.183 176.779 176.600 -0.007 0.000 1.054 293 K CA 0.130 56.413 56.287 -0.007 0.000 1.001 293 K CB 0.034 32.531 32.500 -0.006 0.000 0.946 293 K HN 0.485 nan 8.250 nan 0.000 0.473 294 K N 0.000 120.396 120.400 -0.007 0.000 2.780 294 K HA 0.000 4.347 4.320 0.046 0.000 0.191 294 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 294 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543