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 1ihx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.540 174.600 -0.099 0.000 1.055 1 S CA 0.000 58.116 58.200 -0.141 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 2 K N 1.650 122.031 120.400 -0.033 0.000 3.602 2 K HA -0.180 4.153 4.320 0.022 0.000 0.274 2 K C -0.660 175.953 176.600 0.021 0.000 0.864 2 K CA 0.639 56.935 56.287 0.015 0.000 0.682 2 K CB -1.528 31.006 32.500 0.058 0.000 1.576 2 K HN 0.493 nan 8.250 nan 0.000 0.447 3 I N 0.383 120.943 120.570 -0.016 0.000 2.472 3 I HA 0.252 4.435 4.170 0.022 0.000 0.290 3 I C 1.149 177.226 176.117 -0.066 0.000 1.016 3 I CA -0.207 61.071 61.300 -0.037 0.000 1.348 3 I CB 1.476 39.448 38.000 -0.047 0.000 1.417 3 I HN 0.295 nan 8.210 nan 0.000 0.521 4 G N 6.204 114.895 108.800 -0.183 0.000 2.524 4 G HA2 0.773 4.747 3.960 0.022 0.000 0.310 4 G HA3 0.773 4.747 3.960 0.022 0.000 0.310 4 G C -1.085 173.682 174.900 -0.221 0.000 1.279 4 G CA -0.476 44.473 45.100 -0.251 0.000 0.974 4 G HN 0.455 nan 8.290 nan 0.000 0.484 5 I N 1.109 121.701 120.570 0.035 0.000 2.465 5 I HA 0.282 4.465 4.170 0.022 0.000 0.291 5 I C -0.758 175.553 176.117 0.323 0.000 1.014 5 I CA -0.924 60.451 61.300 0.126 0.000 1.093 5 I CB 2.469 40.579 38.000 0.182 0.000 1.267 5 I HN 0.369 nan 8.210 nan 0.000 0.431 6 N N 4.506 123.378 118.700 0.287 0.000 2.476 6 N HA 0.636 5.389 4.740 0.022 0.000 0.257 6 N C -0.440 175.270 175.510 0.334 0.000 0.970 6 N CA -0.003 53.291 53.050 0.405 0.000 0.938 6 N CB 1.338 40.111 38.487 0.476 0.000 1.144 6 N HN 0.867 nan 8.380 nan 0.000 0.500 7 G N 2.940 111.938 108.800 0.331 0.000 3.035 7 G HA2 -0.185 3.788 3.960 0.022 0.000 0.674 7 G HA3 -0.185 3.788 3.960 0.022 0.000 0.674 7 G C -0.691 174.407 174.900 0.331 0.000 1.159 7 G CA -0.820 44.465 45.100 0.308 0.000 1.098 7 G HN 0.483 nan 8.290 nan 0.000 0.473 8 F N 3.553 123.586 119.950 0.137 0.000 2.833 8 F HA 0.481 5.020 4.527 0.021 0.000 0.327 8 F C 1.319 177.180 175.800 0.101 0.000 1.184 8 F CA 0.045 58.107 58.000 0.103 0.000 1.328 8 F CB -0.202 38.844 39.000 0.075 0.000 1.440 8 F HN 0.615 nan 8.300 nan 0.000 0.569 9 G N 0.921 109.760 108.800 0.065 0.000 2.531 9 G HA2 0.131 4.105 3.960 0.022 0.000 0.253 9 G HA3 0.131 4.105 3.960 0.022 0.000 0.253 9 G C 1.145 176.005 174.900 -0.067 0.000 1.439 9 G CA -0.539 44.572 45.100 0.017 0.000 1.056 9 G HN 0.313 nan 8.290 nan 0.000 0.555 10 R N -0.981 119.514 120.500 -0.008 0.000 2.073 10 R HA -0.071 4.282 4.340 0.022 0.000 0.234 10 R C 2.390 178.696 176.300 0.010 0.000 1.134 10 R CA 1.028 57.130 56.100 0.002 0.000 0.952 10 R CB -0.469 29.860 30.300 0.048 0.000 0.850 10 R HN 0.330 nan 8.270 nan 0.000 0.433 11 I N 0.552 121.150 120.570 0.047 0.000 2.202 11 I HA -0.108 4.075 4.170 0.022 0.000 0.242 11 I C 2.580 178.719 176.117 0.037 0.000 1.091 11 I CA 1.537 62.887 61.300 0.083 0.000 1.368 11 I CB -1.712 36.376 38.000 0.146 0.000 1.058 11 I HN 0.275 nan 8.210 nan 0.000 0.410 12 G N 0.849 109.661 108.800 0.020 0.000 2.440 12 G HA2 -0.257 3.717 3.960 0.022 0.000 0.218 12 G HA3 -0.257 3.717 3.960 0.022 0.000 0.218 12 G C 1.923 176.749 174.900 -0.123 0.000 1.154 12 G CA 0.465 45.575 45.100 0.016 0.000 0.767 12 G HN 0.327 nan 8.290 nan 0.000 0.552 13 R N -0.523 119.764 120.500 -0.355 0.000 2.090 13 R HA 0.211 4.564 4.340 0.022 0.000 0.228 13 R C 2.601 178.864 176.300 -0.062 0.000 1.110 13 R CA 0.428 56.270 56.100 -0.430 0.000 0.973 13 R CB -0.323 29.651 30.300 -0.544 0.000 0.869 13 R HN 0.318 nan 8.270 nan 0.000 0.440 14 L N 0.242 121.434 121.223 -0.051 0.000 2.156 14 L HA -0.124 4.229 4.340 0.022 0.000 0.208 14 L C 2.238 179.083 176.870 -0.042 0.000 1.095 14 L CA 0.759 55.581 54.840 -0.030 0.000 0.770 14 L CB -0.176 41.863 42.059 -0.032 0.000 0.914 14 L HN 0.034 nan 8.230 nan 0.000 0.439 15 V N -0.031 119.870 119.914 -0.022 0.000 2.407 15 V HA -0.308 3.825 4.120 0.022 0.000 0.248 15 V C 2.326 178.428 176.094 0.014 0.000 1.055 15 V CA 1.484 63.768 62.300 -0.026 0.000 1.049 15 V CB -0.225 31.596 31.823 -0.003 0.000 0.662 15 V HN 0.373 nan 8.190 nan 0.000 0.455 16 L N -0.427 120.841 121.223 0.075 0.000 2.017 16 L HA -0.184 4.169 4.340 0.022 0.000 0.208 16 L C 2.895 179.870 176.870 0.174 0.000 1.073 16 L CA 1.776 56.684 54.840 0.114 0.000 0.745 16 L CB -0.318 41.829 42.059 0.146 0.000 0.894 16 L HN 0.274 nan 8.230 nan 0.000 0.432 17 R N -1.015 119.646 120.500 0.267 0.000 2.083 17 R HA -0.167 4.186 4.340 0.022 0.000 0.237 17 R C 2.089 178.480 176.300 0.152 0.000 1.137 17 R CA 2.077 58.342 56.100 0.274 0.000 0.951 17 R CB -0.694 29.712 30.300 0.176 0.000 0.851 17 R HN 0.386 nan 8.270 nan 0.000 0.434 18 T N 0.978 115.542 114.554 0.016 0.000 2.720 18 T HA -0.185 4.179 4.350 0.022 0.000 0.268 18 T C 1.922 176.612 174.700 -0.016 0.000 1.037 18 T CA 1.491 63.550 62.100 -0.069 0.000 1.144 18 T CB -0.297 68.457 68.868 -0.191 0.000 0.864 18 T HN 0.410 nan 8.240 nan 0.000 0.444 19 A N 1.320 124.140 122.820 0.002 0.000 1.883 19 A HA -0.044 4.289 4.320 0.022 0.000 0.217 19 A C 2.310 179.914 177.584 0.034 0.000 1.186 19 A CA 1.360 53.398 52.037 0.002 0.000 0.624 19 A CB -0.910 18.090 19.000 -0.000 0.000 0.822 19 A HN 0.499 nan 8.150 nan 0.000 0.444 20 L N -1.002 120.274 121.223 0.088 0.000 2.083 20 L HA -0.212 4.141 4.340 0.022 0.000 0.209 20 L C 2.603 179.539 176.870 0.109 0.000 1.083 20 L CA 1.627 56.543 54.840 0.127 0.000 0.752 20 L CB -0.576 41.631 42.059 0.247 0.000 0.899 20 L HN 0.494 nan 8.230 nan 0.000 0.433 21 E N 0.156 120.417 120.200 0.100 0.000 2.001 21 E HA -0.193 4.171 4.350 0.022 0.000 0.193 21 E C 2.110 178.731 176.600 0.035 0.000 0.994 21 E CA 1.244 57.686 56.400 0.069 0.000 0.815 21 E CB -0.129 29.608 29.700 0.060 0.000 0.770 21 E HN 0.386 nan 8.360 nan 0.000 0.453 22 M N 0.650 120.257 119.600 0.011 0.000 2.706 22 M HA 0.001 4.495 4.480 0.022 0.000 0.251 22 M C 0.808 177.103 176.300 -0.008 0.000 1.070 22 M CA 0.637 55.932 55.300 -0.007 0.000 1.073 22 M CB -0.601 31.981 32.600 -0.031 0.000 1.449 22 M HN 0.257 nan 8.290 nan 0.000 0.531 26 Q N 1.204 120.982 119.800 -0.038 0.000 2.341 26 Q HA 0.614 4.967 4.340 0.022 0.000 0.268 26 Q C -1.762 174.223 176.000 -0.026 0.000 1.013 26 Q CA -0.484 55.303 55.803 -0.026 0.000 0.798 26 Q CB 1.539 30.262 28.738 -0.025 0.000 1.253 26 Q HN 0.664 nan 8.270 nan 0.000 0.457 27 V N 5.465 125.366 119.914 -0.022 0.000 2.370 27 V HA 0.149 4.282 4.120 0.022 0.000 0.279 27 V C 0.855 176.938 176.094 -0.017 0.000 1.029 27 V CA -0.232 62.056 62.300 -0.019 0.000 0.870 27 V CB 1.317 33.128 31.823 -0.020 0.000 0.984 27 V HN 0.815 nan 8.190 nan 0.000 0.451 28 V N 2.154 122.073 119.914 0.008 0.000 3.431 28 V HA 0.750 4.883 4.120 0.022 0.000 0.253 28 V C 0.583 176.694 176.094 0.028 0.000 1.184 28 V CA 0.799 63.109 62.300 0.017 0.000 1.104 28 V CB 0.311 32.161 31.823 0.045 0.000 0.799 28 V HN 0.871 nan 8.190 nan 0.000 0.462 29 A N -0.593 122.280 122.820 0.090 0.000 2.594 29 A HA 0.836 5.169 4.320 0.022 0.000 0.295 29 A C -1.291 176.417 177.584 0.207 0.000 1.071 29 A CA -0.404 51.709 52.037 0.127 0.000 0.685 29 A CB 2.249 21.467 19.000 0.364 0.000 1.285 29 A HN 0.420 nan 8.150 nan 0.000 0.405 30 V N 1.154 121.117 119.914 0.081 0.000 2.876 30 V HA 0.619 4.752 4.120 0.022 0.000 0.312 30 V C -0.780 175.380 176.094 0.111 0.000 1.085 30 V CA -0.659 61.703 62.300 0.104 0.000 0.945 30 V CB 2.357 34.068 31.823 -0.187 0.000 1.017 30 V HN 0.992 nan 8.190 nan 0.000 0.428 31 N N 2.191 121.027 118.700 0.227 0.000 2.352 31 N HA 0.560 5.313 4.740 0.022 0.000 0.291 31 N C -1.914 173.689 175.510 0.155 0.000 1.040 31 N CA -0.362 52.784 53.050 0.159 0.000 0.864 31 N CB 1.695 40.257 38.487 0.125 0.000 1.440 31 N HN 0.698 nan 8.380 nan 0.000 0.483 32 D N 3.693 124.141 120.400 0.081 0.000 2.591 32 D HA 0.204 4.857 4.640 0.022 0.000 0.222 32 D C -2.322 173.974 176.300 -0.008 0.000 1.360 32 D CA -1.153 52.907 54.000 0.098 0.000 0.967 32 D CB 2.426 43.338 40.800 0.187 0.000 1.456 32 D HN 0.373 nan 8.370 nan 0.000 0.588 33 P HA 0.069 nan 4.420 nan 0.000 0.236 33 P C 1.053 178.127 177.300 -0.378 0.000 1.177 33 P CA 0.285 63.182 63.100 -0.339 0.000 0.773 33 P CB 0.094 31.472 31.700 -0.536 0.000 0.878 34 F N -0.419 119.599 119.950 0.114 0.000 2.749 34 F HA 0.300 4.837 4.527 0.017 0.000 0.300 34 F C 1.329 177.224 175.800 0.160 0.000 1.103 34 F CA -0.156 57.918 58.000 0.123 0.000 1.342 34 F CB 0.234 39.307 39.000 0.121 0.000 1.098 34 F HN -0.295 nan 8.300 nan 0.000 0.586 35 I N 0.619 121.365 120.570 0.294 0.000 2.382 35 I HA 0.427 4.610 4.170 0.022 0.000 0.286 35 I C 0.222 176.474 176.117 0.225 0.000 1.002 35 I CA -1.029 60.455 61.300 0.306 0.000 1.135 35 I CB 1.242 39.402 38.000 0.267 0.000 1.288 35 I HN -0.116 nan 8.210 nan 0.000 0.448 36 A N 4.932 127.909 122.820 0.263 0.000 2.466 36 A HA 0.128 4.461 4.320 0.022 0.000 0.238 36 A C 1.033 178.711 177.584 0.158 0.000 1.074 36 A CA -0.233 51.906 52.037 0.171 0.000 0.774 36 A CB 0.353 19.443 19.000 0.151 0.000 1.015 36 A HN 0.809 nan 8.150 nan 0.000 0.498 37 L N 0.783 122.053 121.223 0.078 0.000 2.013 37 L HA -0.183 4.170 4.340 0.022 0.000 0.212 37 L C 2.588 179.512 176.870 0.090 0.000 1.073 37 L CA 2.834 57.696 54.840 0.037 0.000 0.753 37 L CB -0.659 41.398 42.059 -0.003 0.000 0.890 37 L HN 0.907 nan 8.230 nan 0.000 0.432 38 E N -1.801 118.472 120.200 0.122 0.000 2.274 38 E HA -0.282 4.081 4.350 0.022 0.000 0.194 38 E C 2.023 178.794 176.600 0.284 0.000 0.996 38 E CA 1.062 57.558 56.400 0.160 0.000 0.840 38 E CB -0.922 28.849 29.700 0.119 0.000 0.772 38 E HN 0.620 nan 8.360 nan 0.000 0.491 39 Y N 1.303 121.684 120.300 0.134 0.000 2.395 39 Y HA 0.154 4.717 4.550 0.021 0.000 0.293 39 Y C 2.225 178.299 175.900 0.290 0.000 1.123 39 Y CA 0.761 58.979 58.100 0.197 0.000 1.227 39 Y CB -0.177 38.373 38.460 0.151 0.000 1.012 39 Y HN -0.083 nan 8.280 nan 0.000 0.552 40 M N -1.672 118.080 119.600 0.252 0.000 2.175 40 M HA -0.193 4.301 4.480 0.022 0.000 0.264 40 M C 2.020 178.500 176.300 0.300 0.000 1.063 40 M CA 1.304 56.741 55.300 0.228 0.000 1.119 40 M CB -0.476 32.129 32.600 0.008 0.000 1.377 40 M HN 0.023 nan 8.290 nan 0.000 0.415 41 V N -0.362 119.699 119.914 0.245 0.000 2.287 41 V HA -0.309 3.825 4.120 0.022 0.000 0.248 41 V C 2.164 178.453 176.094 0.324 0.000 1.053 41 V CA 2.133 64.587 62.300 0.256 0.000 1.027 41 V CB -0.880 31.067 31.823 0.207 0.000 0.646 41 V HN 0.446 nan 8.190 nan 0.000 0.447 42 Y N 0.160 120.615 120.300 0.259 0.000 2.145 42 Y HA -0.252 4.311 4.550 0.021 0.000 0.286 42 Y C 2.449 178.509 175.900 0.267 0.000 1.145 42 Y CA 2.012 60.304 58.100 0.320 0.000 1.148 42 Y CB -0.193 38.499 38.460 0.386 0.000 0.981 42 Y HN 0.159 nan 8.280 nan 0.000 0.507 43 M N -1.405 118.300 119.600 0.174 0.000 2.394 43 M HA -0.108 4.386 4.480 0.022 0.000 0.264 43 M C 1.762 178.064 176.300 0.004 0.000 1.073 43 M CA 1.296 56.593 55.300 -0.006 0.000 1.111 43 M CB -0.315 32.247 32.600 -0.064 0.000 1.401 43 M HN 0.415 nan 8.290 nan 0.000 0.448 44 F N 1.116 121.057 119.950 -0.014 0.000 2.219 44 F HA -0.033 4.507 4.527 0.022 0.000 0.294 44 F C 2.302 178.029 175.800 -0.122 0.000 1.086 44 F CA 1.346 59.304 58.000 -0.069 0.000 1.330 44 F CB -0.130 38.897 39.000 0.045 0.000 1.047 44 F HN -0.091 nan 8.300 nan 0.000 0.495 45 K N -0.517 119.764 120.400 -0.198 0.000 2.001 45 K HA -0.146 4.188 4.320 0.022 0.000 0.208 45 K C -0.265 176.043 176.600 -0.486 0.000 1.048 45 K CA 1.147 57.216 56.287 -0.363 0.000 0.932 45 K CB -0.378 31.897 32.500 -0.375 0.000 0.715 45 K HN 0.239 nan 8.250 nan 0.000 0.437 46 Y N 0.948 121.095 120.300 -0.255 0.000 2.326 46 Y HA 0.222 4.785 4.550 0.022 0.000 0.337 46 Y C -0.523 175.247 175.900 -0.218 0.000 1.023 46 Y CA -0.917 57.031 58.100 -0.254 0.000 1.143 46 Y CB 1.319 39.548 38.460 -0.385 0.000 1.183 46 Y HN 0.042 nan 8.280 nan 0.000 0.485 47 D N 1.422 121.833 120.400 0.018 0.000 2.686 47 D HA 0.172 4.825 4.640 0.022 0.000 0.249 47 D C 0.043 176.346 176.300 0.006 0.000 1.260 47 D CA -0.218 53.784 54.000 0.004 0.000 0.910 47 D CB 1.966 42.777 40.800 0.017 0.000 1.323 47 D HN 0.525 nan 8.370 nan 0.000 0.561 48 S N 1.798 117.495 115.700 -0.005 0.000 2.400 48 S HA -0.108 4.375 4.470 0.022 0.000 0.232 48 S C 1.605 176.156 174.600 -0.082 0.000 1.025 48 S CA 1.375 59.559 58.200 -0.027 0.000 0.993 48 S CB 0.221 63.411 63.200 -0.018 0.000 0.808 48 S HN 0.603 nan 8.310 nan 0.000 0.478 49 T N 0.007 114.476 114.554 -0.141 0.000 3.021 49 T HA 0.084 4.447 4.350 0.022 0.000 0.245 49 T C 1.074 175.483 174.700 -0.484 0.000 1.028 49 T CA 0.486 62.389 62.100 -0.328 0.000 1.139 49 T CB -0.097 68.503 68.868 -0.447 0.000 0.884 49 T HN 0.422 nan 8.240 nan 0.000 0.457 50 H N 0.755 119.791 119.070 -0.057 0.000 2.520 50 H HA 0.439 5.008 4.556 0.022 0.000 0.284 50 H C 1.488 176.777 175.328 -0.065 0.000 1.037 50 H CA 0.389 56.385 56.048 -0.088 0.000 1.168 50 H CB -0.252 29.492 29.762 -0.030 0.000 1.497 50 H HN 0.497 nan 8.280 nan 0.000 0.547 51 G N 1.426 110.220 108.800 -0.009 0.000 2.804 51 G HA2 -0.291 3.682 3.960 0.022 0.000 0.230 51 G HA3 -0.291 3.682 3.960 0.022 0.000 0.230 51 G C 0.099 174.995 174.900 -0.005 0.000 1.386 51 G CA -0.561 44.535 45.100 -0.008 0.000 0.875 51 G HN 0.127 nan 8.290 nan 0.000 0.557 52 M N -0.165 119.426 119.600 -0.016 0.000 2.260 52 M HA 0.195 4.688 4.480 0.022 0.000 0.348 52 M C 0.507 176.752 176.300 -0.092 0.000 1.342 52 M CA -0.070 55.189 55.300 -0.068 0.000 1.040 52 M CB -0.161 32.411 32.600 -0.047 0.000 1.810 52 M HN 0.480 nan 8.290 nan 0.000 0.453 53 F N 5.223 125.010 119.950 -0.272 0.000 2.466 53 F HA 0.157 4.698 4.527 0.023 0.000 0.363 53 F C 0.138 175.849 175.800 -0.148 0.000 1.109 53 F CA -0.371 57.478 58.000 -0.251 0.000 1.161 53 F CB 0.236 38.975 39.000 -0.434 0.000 1.117 53 F HN 0.409 nan 8.300 nan 0.000 0.539 54 K N 5.852 125.792 120.400 -0.766 0.000 2.262 54 K HA 0.584 4.918 4.320 0.022 0.000 0.288 54 K C 0.164 176.297 176.600 -0.778 0.000 1.090 54 K CA 0.014 55.965 56.287 -0.560 0.000 0.918 54 K CB 0.362 32.648 32.500 -0.357 0.000 1.139 54 K HN 0.914 nan 8.250 nan 0.000 0.462 55 G N 1.542 110.103 108.800 -0.399 0.000 2.352 55 G HA2 -0.051 3.922 3.960 0.022 0.000 0.302 55 G HA3 -0.051 3.922 3.960 0.022 0.000 0.302 55 G C -1.767 173.241 174.900 0.180 0.000 1.370 55 G CA -0.984 44.046 45.100 -0.117 0.000 0.918 55 G HN 0.484 nan 8.290 nan 0.000 0.610 56 E N -0.734 119.599 120.200 0.221 0.000 2.283 56 E HA 0.583 4.946 4.350 0.022 0.000 0.278 56 E C -0.770 175.984 176.600 0.257 0.000 1.027 56 E CA -0.587 55.931 56.400 0.197 0.000 0.843 56 E CB 1.537 31.308 29.700 0.118 0.000 1.062 56 E HN 0.400 nan 8.360 nan 0.000 0.401 57 V N 5.324 125.361 119.914 0.206 0.000 2.569 57 V HA 0.431 4.564 4.120 0.022 0.000 0.301 57 V C -0.782 175.377 176.094 0.107 0.000 1.044 57 V CA -0.715 61.683 62.300 0.164 0.000 0.874 57 V CB 1.582 33.543 31.823 0.229 0.000 1.002 57 V HN 0.764 nan 8.190 nan 0.000 0.424 58 K N 2.845 123.281 120.400 0.060 0.000 2.575 58 K HA 0.765 5.099 4.320 0.022 0.000 0.279 58 K C -1.869 174.740 176.600 0.015 0.000 0.969 58 K CA -0.925 55.392 56.287 0.050 0.000 0.868 58 K CB 2.221 34.752 32.500 0.051 0.000 1.457 58 K HN 0.194 nan 8.250 nan 0.000 0.426 59 V N 1.162 121.088 119.914 0.021 0.000 2.498 59 V HA 0.313 4.446 4.120 0.022 0.000 0.279 59 V C -0.428 175.663 176.094 -0.005 0.000 1.048 59 V CA 0.038 62.337 62.300 -0.003 0.000 0.967 59 V CB 0.935 32.765 31.823 0.012 0.000 0.988 59 V HN 0.895 nan 8.190 nan 0.000 0.473 60 E N 3.823 124.010 120.200 -0.023 0.000 2.448 60 E HA 0.239 4.602 4.350 0.022 0.000 0.288 60 E C -1.183 175.399 176.600 -0.030 0.000 0.936 60 E CA -0.472 55.917 56.400 -0.018 0.000 0.809 60 E CB 0.658 30.350 29.700 -0.013 0.000 1.408 60 E HN 0.779 nan 8.360 nan 0.000 0.393 61 D N 3.467 123.853 120.400 -0.024 0.000 2.739 61 D HA -0.172 4.482 4.640 0.022 0.000 0.240 61 D C 0.701 176.975 176.300 -0.044 0.000 1.114 61 D CA 1.510 55.493 54.000 -0.028 0.000 0.695 61 D CB -1.255 39.529 40.800 -0.026 0.000 1.078 61 D HN 1.025 nan 8.370 nan 0.000 0.434 62 G N -1.314 107.459 108.800 -0.046 0.000 2.189 62 G HA2 -0.125 3.848 3.960 0.022 0.000 0.267 62 G HA3 -0.125 3.848 3.960 0.022 0.000 0.267 62 G C 0.429 175.267 174.900 -0.104 0.000 0.975 62 G CA 0.996 46.057 45.100 -0.065 0.000 0.644 62 G HN 1.220 nan 8.290 nan 0.000 0.537 63 A N -0.993 121.767 122.820 -0.100 0.000 2.313 63 A HA 0.899 5.232 4.320 0.022 0.000 0.323 63 A C -0.503 177.007 177.584 -0.124 0.000 1.133 63 A CA -0.583 51.373 52.037 -0.135 0.000 0.847 63 A CB 1.621 20.547 19.000 -0.123 0.000 1.308 63 A HN 1.206 nan 8.150 nan 0.000 0.475 64 L N 1.119 122.245 121.223 -0.162 0.000 2.282 64 L HA 0.608 4.962 4.340 0.022 0.000 0.288 64 L C -0.880 175.907 176.870 -0.139 0.000 1.033 64 L CA -0.118 54.624 54.840 -0.164 0.000 0.807 64 L CB 1.544 43.447 42.059 -0.260 0.000 1.209 64 L HN 0.368 nan 8.230 nan 0.000 0.423 65 V N 5.919 125.779 119.914 -0.091 0.000 2.378 65 V HA 0.490 4.623 4.120 0.022 0.000 0.288 65 V C -0.491 175.578 176.094 -0.042 0.000 1.016 65 V CA -0.703 61.560 62.300 -0.061 0.000 0.840 65 V CB 1.614 33.422 31.823 -0.024 0.000 0.994 65 V HN 0.462 nan 8.190 nan 0.000 0.431 66 V N 3.853 123.736 119.914 -0.052 0.000 2.350 66 V HA 0.445 4.578 4.120 0.022 0.000 0.285 66 V C -0.025 176.122 176.094 0.090 0.000 1.014 66 V CA -0.543 61.761 62.300 0.006 0.000 0.831 66 V CB 1.157 32.898 31.823 -0.136 0.000 1.000 66 V HN 0.961 nan 8.190 nan 0.000 0.433 67 D N 4.456 124.949 120.400 0.155 0.000 2.723 67 D HA -0.190 4.463 4.640 0.022 0.000 0.236 67 D C 1.380 177.724 176.300 0.073 0.000 1.138 67 D CA 1.859 55.940 54.000 0.134 0.000 0.676 67 D CB -1.149 39.755 40.800 0.173 0.000 1.069 67 D HN 1.353 nan 8.370 nan 0.000 0.430 68 G N -0.842 107.988 108.800 0.051 0.000 2.267 68 G HA2 -0.407 3.566 3.960 0.022 0.000 0.257 68 G HA3 -0.407 3.566 3.960 0.022 0.000 0.257 68 G C 0.480 175.387 174.900 0.011 0.000 0.998 68 G CA 0.669 45.785 45.100 0.028 0.000 0.620 68 G HN 0.505 nan 8.290 nan 0.000 0.529 69 K N 1.198 121.604 120.400 0.009 0.000 2.339 69 K HA 0.392 4.725 4.320 0.022 0.000 0.286 69 K C 0.464 177.042 176.600 -0.037 0.000 1.050 69 K CA -0.262 56.019 56.287 -0.011 0.000 0.956 69 K CB 0.703 33.199 32.500 -0.008 0.000 0.990 69 K HN 0.233 nan 8.250 nan 0.000 0.475 70 K N 4.645 125.022 120.400 -0.040 0.000 2.258 70 K HA 0.239 4.572 4.320 0.022 0.000 0.284 70 K C -0.803 175.747 176.600 -0.082 0.000 1.051 70 K CA -0.294 55.956 56.287 -0.060 0.000 0.923 70 K CB 0.523 32.995 32.500 -0.047 0.000 1.046 70 K HN 0.520 nan 8.250 nan 0.000 0.474 71 I N 3.863 124.360 120.570 -0.122 0.000 2.410 71 I HA 0.107 4.290 4.170 0.022 0.000 0.286 71 I C -0.056 175.939 176.117 -0.202 0.000 1.009 71 I CA -0.744 60.465 61.300 -0.150 0.000 1.111 71 I CB 2.032 39.917 38.000 -0.192 0.000 1.262 71 I HN 0.569 nan 8.210 nan 0.000 0.443 72 T N 5.544 119.967 114.554 -0.219 0.000 2.916 72 T HA 0.255 4.618 4.350 0.022 0.000 0.303 72 T C 0.035 174.414 174.700 -0.536 0.000 1.025 72 T CA -0.126 61.746 62.100 -0.380 0.000 1.142 72 T CB 1.074 69.682 68.868 -0.433 0.000 0.947 72 T HN 0.207 nan 8.240 nan 0.000 0.544 73 V N 4.620 124.180 119.914 -0.590 0.000 2.409 73 V HA 0.521 4.655 4.120 0.022 0.000 0.291 73 V C -0.570 175.188 176.094 -0.560 0.000 1.020 73 V CA -0.800 61.199 62.300 -0.503 0.000 0.848 73 V CB 0.811 32.448 31.823 -0.311 0.000 0.990 73 V HN 0.770 nan 8.190 nan 0.000 0.430 74 F N 2.543 122.409 119.950 -0.140 0.000 2.523 74 F HA 0.513 5.053 4.527 0.023 0.000 0.329 74 F C 0.655 176.367 175.800 -0.147 0.000 1.061 74 F CA -0.731 57.168 58.000 -0.168 0.000 0.967 74 F CB 1.840 40.678 39.000 -0.269 0.000 1.218 74 F HN 0.420 nan 8.300 nan 0.000 0.480 75 N N 0.294 119.035 118.700 0.067 0.000 2.553 75 N HA 0.103 4.856 4.740 0.022 0.000 0.298 75 N C -1.320 174.142 175.510 -0.079 0.000 1.596 75 N CA -0.315 52.719 53.050 -0.027 0.000 0.910 75 N CB 0.419 38.883 38.487 -0.038 0.000 1.336 75 N HN 0.346 nan 8.380 nan 0.000 0.497 76 E N 0.620 120.765 120.200 -0.092 0.000 2.289 76 E HA 0.057 4.421 4.350 0.022 0.000 0.278 76 E C 0.734 177.259 176.600 -0.125 0.000 1.032 76 E CA -0.193 56.124 56.400 -0.138 0.000 0.854 76 E CB 1.543 31.113 29.700 -0.217 0.000 1.046 76 E HN 0.243 nan 8.360 nan 0.000 0.409 77 M N 2.475 122.003 119.600 -0.119 0.000 2.388 77 M HA -0.041 4.453 4.480 0.022 0.000 0.265 77 M C -0.065 176.234 176.300 -0.002 0.000 1.088 77 M CA 1.451 56.703 55.300 -0.079 0.000 1.134 77 M CB 0.392 32.950 32.600 -0.069 0.000 1.384 77 M HN 0.133 nan 8.290 nan 0.000 0.447 78 K N -0.140 120.212 120.400 -0.079 0.000 2.307 78 K HA 0.298 4.631 4.320 0.022 0.000 0.263 78 K C -2.191 174.244 176.600 -0.274 0.000 0.973 78 K CA -1.885 54.317 56.287 -0.140 0.000 0.846 78 K CB 1.354 33.785 32.500 -0.115 0.000 1.100 78 K HN -0.173 nan 8.250 nan 0.000 0.438 79 P HA -0.308 nan 4.420 nan 0.000 0.216 79 P C 1.019 178.073 177.300 -0.410 0.000 1.157 79 P CA 1.377 64.117 63.100 -0.599 0.000 0.880 79 P CB 0.226 31.225 31.700 -1.169 0.000 0.791 80 E N -0.775 119.223 120.200 -0.337 0.000 2.209 80 E HA -0.206 4.157 4.350 0.022 0.000 0.196 80 E C 0.910 177.387 176.600 -0.206 0.000 0.993 80 E CA 1.276 57.547 56.400 -0.217 0.000 0.819 80 E CB -1.213 28.392 29.700 -0.158 0.000 0.745 80 E HN 0.326 nan 8.360 nan 0.000 0.477 81 N N 0.741 119.297 118.700 -0.241 0.000 2.336 81 N HA 0.155 4.908 4.740 0.022 0.000 0.189 81 N C 0.217 175.495 175.510 -0.387 0.000 1.113 81 N CA 0.121 53.020 53.050 -0.252 0.000 0.858 81 N CB 0.416 38.781 38.487 -0.203 0.000 0.970 81 N HN 0.273 nan 8.380 nan 0.000 0.471 82 I N 2.233 122.493 120.570 -0.515 0.000 2.352 82 I HA 0.148 4.331 4.170 0.022 0.000 0.290 82 I C -1.822 173.732 176.117 -0.939 0.000 1.036 82 I CA -1.793 58.960 61.300 -0.912 0.000 1.336 82 I CB 1.168 38.417 38.000 -1.252 0.000 1.407 82 I HN -0.335 nan 8.210 nan 0.000 0.497 83 P HA -0.012 nan 4.420 nan 0.000 0.249 83 P C 0.485 177.547 177.300 -0.396 0.000 1.686 83 P CA 0.180 62.890 63.100 -0.651 0.000 0.873 83 P CB -0.250 31.067 31.700 -0.638 0.000 1.828 84 W N 0.984 122.158 121.300 -0.209 0.000 2.290 84 W HA -0.313 4.358 4.660 0.018 0.000 0.323 84 W C 2.607 179.143 176.519 0.029 0.000 1.260 84 W CA 1.408 58.735 57.345 -0.029 0.000 1.266 84 W CB -1.217 28.234 29.460 -0.015 0.000 1.149 84 W HN 0.188 nan 8.180 nan 0.000 0.482 85 S N 0.198 116.047 115.700 0.249 0.000 2.383 85 S HA -0.205 4.278 4.470 0.022 0.000 0.229 85 S C 1.704 176.386 174.600 0.137 0.000 1.030 85 S CA 1.277 59.573 58.200 0.161 0.000 1.002 85 S CB -0.477 62.786 63.200 0.105 0.000 0.829 85 S HN 0.150 nan 8.310 nan 0.000 0.467 86 K N 2.232 122.701 120.400 0.116 0.000 2.097 86 K HA 0.132 4.465 4.320 0.022 0.000 0.206 86 K C 2.291 178.999 176.600 0.181 0.000 1.049 86 K CA 1.403 57.763 56.287 0.121 0.000 0.933 86 K CB -0.988 31.573 32.500 0.101 0.000 0.717 86 K HN 0.565 nan 8.250 nan 0.000 0.442 87 A N -0.033 122.957 122.820 0.284 0.000 2.169 87 A HA 0.253 4.587 4.320 0.022 0.000 0.212 87 A C 1.383 179.083 177.584 0.194 0.000 1.153 87 A CA 1.080 53.277 52.037 0.267 0.000 0.756 87 A CB -0.173 19.071 19.000 0.408 0.000 0.813 87 A HN 0.384 nan 8.150 nan 0.000 0.471 88 G N -1.862 107.051 108.800 0.188 0.000 2.132 88 G HA2 0.100 4.073 3.960 0.022 0.000 0.234 88 G HA3 0.100 4.073 3.960 0.022 0.000 0.234 88 G C 0.326 175.307 174.900 0.134 0.000 0.989 88 G CA 0.272 45.453 45.100 0.135 0.000 0.676 88 G HN 1.559 nan 8.290 nan 0.000 0.522 89 A N -0.388 122.548 122.820 0.193 0.000 2.409 89 A HA 0.731 5.064 4.320 0.022 0.000 0.267 89 A C 0.924 178.516 177.584 0.014 0.000 1.127 89 A CA 0.833 52.930 52.037 0.100 0.000 0.795 89 A CB 0.413 19.499 19.000 0.143 0.000 1.061 89 A HN 0.475 nan 8.150 nan 0.000 0.502 90 E N 1.016 121.216 120.200 0.001 0.000 2.354 90 E HA 0.073 4.436 4.350 0.022 0.000 0.203 90 E C -0.888 175.617 176.600 -0.158 0.000 0.841 90 E CA 0.395 56.789 56.400 -0.009 0.000 1.046 90 E CB 0.260 30.052 29.700 0.153 0.000 1.040 90 E HN 0.759 nan 8.360 nan 0.000 0.504 91 Y N 1.619 121.812 120.300 -0.178 0.000 2.385 91 Y HA 0.226 4.790 4.550 0.023 0.000 0.341 91 Y C -0.116 175.592 175.900 -0.320 0.000 0.965 91 Y CA -0.730 57.254 58.100 -0.195 0.000 1.180 91 Y CB 0.654 39.033 38.460 -0.135 0.000 1.139 91 Y HN -0.056 nan 8.280 nan 0.000 0.502 92 I N 4.950 125.294 120.570 -0.377 0.000 2.315 92 I HA 0.175 4.358 4.170 0.022 0.000 0.291 92 I C -0.152 175.774 176.117 -0.319 0.000 1.006 92 I CA -0.876 60.090 61.300 -0.556 0.000 1.265 92 I CB 0.943 38.366 38.000 -0.963 0.000 1.387 92 I HN 0.187 nan 8.210 nan 0.000 0.475 93 V N 6.164 125.948 119.914 -0.216 0.000 2.372 93 V HA 0.110 4.243 4.120 0.022 0.000 0.261 93 V C 0.536 176.605 176.094 -0.042 0.000 1.055 93 V CA -0.502 61.748 62.300 -0.083 0.000 0.930 93 V CB 0.904 32.708 31.823 -0.031 0.000 1.031 93 V HN 0.657 nan 8.190 nan 0.000 0.479 94 E N 4.366 124.564 120.200 -0.003 0.000 2.001 94 E HA 0.260 4.623 4.350 0.022 0.000 0.279 94 E C 0.435 177.132 176.600 0.161 0.000 1.045 94 E CA -0.141 56.323 56.400 0.106 0.000 0.833 94 E CB 0.624 30.413 29.700 0.148 0.000 1.077 94 E HN 0.658 nan 8.360 nan 0.000 0.397 95 S N 1.545 117.355 115.700 0.184 0.000 2.668 95 S HA 0.075 4.559 4.470 0.022 0.000 0.244 95 S C 0.842 175.548 174.600 0.177 0.000 1.140 95 S CA -0.021 58.282 58.200 0.172 0.000 1.134 95 S CB -0.051 63.242 63.200 0.154 0.000 0.954 95 S HN 0.450 nan 8.310 nan 0.000 0.490 96 T N -2.736 111.937 114.554 0.198 0.000 3.037 96 T HA 0.442 4.805 4.350 0.022 0.000 0.252 96 T C 1.767 176.507 174.700 0.067 0.000 1.073 96 T CA 0.862 63.061 62.100 0.165 0.000 1.091 96 T CB -0.412 68.582 68.868 0.210 0.000 0.935 96 T HN 1.377 nan 8.240 nan 0.000 0.488 97 G N 0.272 109.105 108.800 0.055 0.000 2.159 97 G HA2 -0.268 3.706 3.960 0.022 0.000 0.256 97 G HA3 -0.268 3.706 3.960 0.022 0.000 0.256 97 G C 0.761 175.614 174.900 -0.078 0.000 0.977 97 G CA 0.349 45.455 45.100 0.009 0.000 0.652 97 G HN 0.609 nan 8.290 nan 0.000 0.531 98 V N -0.882 118.906 119.914 -0.211 0.000 3.212 98 V HA 0.367 4.500 4.120 0.022 0.000 0.244 98 V C 0.820 176.571 176.094 -0.571 0.000 1.151 98 V CA 1.101 63.106 62.300 -0.491 0.000 1.119 98 V CB -0.049 31.269 31.823 -0.842 0.000 0.838 98 V HN 0.249 nan 8.190 nan 0.000 0.470 99 F N 1.280 121.283 119.950 0.090 0.000 2.434 99 F HA 0.307 4.841 4.527 0.011 0.000 0.316 99 F C 1.507 177.358 175.800 0.085 0.000 1.222 99 F CA -0.247 57.799 58.000 0.077 0.000 1.207 99 F CB -0.053 38.995 39.000 0.080 0.000 1.466 99 F HN 0.035 nan 8.300 nan 0.000 0.545 100 T N -3.835 110.810 114.554 0.153 0.000 3.107 100 T HA 0.068 4.431 4.350 0.022 0.000 0.249 100 T C 0.814 175.585 174.700 0.119 0.000 1.096 100 T CA 0.309 62.486 62.100 0.128 0.000 1.012 100 T CB -0.428 68.487 68.868 0.079 0.000 0.977 100 T HN 0.319 nan 8.240 nan 0.000 0.527 101 T N -0.922 113.707 114.554 0.124 0.000 2.943 101 T HA 0.595 4.958 4.350 0.022 0.000 0.284 101 T C 1.405 176.177 174.700 0.118 0.000 1.015 101 T CA -0.986 61.177 62.100 0.105 0.000 1.042 101 T CB 1.107 70.027 68.868 0.087 0.000 1.055 101 T HN 0.061 nan 8.240 nan 0.000 0.500 102 I N 0.503 121.139 120.570 0.109 0.000 2.194 102 I HA -0.188 3.995 4.170 0.022 0.000 0.246 102 I C 2.848 179.039 176.117 0.123 0.000 1.093 102 I CA 1.736 63.111 61.300 0.125 0.000 1.355 102 I CB -0.359 37.711 38.000 0.116 0.000 1.046 102 I HN 0.879 nan 8.210 nan 0.000 0.413 103 E N 1.635 121.896 120.200 0.101 0.000 2.031 103 E HA -0.252 4.111 4.350 0.022 0.000 0.193 103 E C 2.179 178.829 176.600 0.083 0.000 0.994 103 E CA 1.429 57.883 56.400 0.089 0.000 0.800 103 E CB 0.065 29.808 29.700 0.073 0.000 0.752 103 E HN 0.436 nan 8.360 nan 0.000 0.447 104 K N -0.034 120.430 120.400 0.107 0.000 2.057 104 K HA -0.093 4.241 4.320 0.022 0.000 0.207 104 K C 2.147 178.782 176.600 0.058 0.000 1.049 104 K CA 0.999 57.367 56.287 0.135 0.000 0.931 104 K CB -0.135 32.530 32.500 0.275 0.000 0.714 104 K HN 0.122 nan 8.250 nan 0.000 0.440 105 A N 0.998 123.877 122.820 0.098 0.000 2.015 105 A HA -0.104 4.230 4.320 0.022 0.000 0.219 105 A C 2.061 179.576 177.584 -0.115 0.000 1.163 105 A CA 1.458 53.532 52.037 0.063 0.000 0.646 105 A CB -0.329 18.743 19.000 0.121 0.000 0.806 105 A HN 0.147 nan 8.150 nan 0.000 0.448 106 S N -0.051 115.616 115.700 -0.054 0.000 2.474 106 S HA 0.023 4.506 4.470 0.022 0.000 0.235 106 S C 2.073 176.605 174.600 -0.115 0.000 0.997 106 S CA 0.773 58.959 58.200 -0.024 0.000 0.949 106 S CB -0.313 63.051 63.200 0.274 0.000 0.766 106 S HN 0.786 nan 8.310 nan 0.000 0.517 107 A N 1.267 123.965 122.820 -0.203 0.000 2.076 107 A HA -0.179 4.154 4.320 0.022 0.000 0.220 107 A C 1.712 179.130 177.584 -0.276 0.000 1.160 107 A CA 1.227 53.118 52.037 -0.243 0.000 0.653 107 A CB -0.678 18.097 19.000 -0.376 0.000 0.801 107 A HN 0.518 nan 8.150 nan 0.000 0.455 108 H N -1.569 117.334 119.070 -0.278 0.000 2.457 108 H HA -0.068 4.503 4.556 0.026 0.000 0.294 108 H C 1.513 176.778 175.328 -0.105 0.000 1.064 108 H CA 1.308 57.254 56.048 -0.170 0.000 1.330 108 H CB -0.260 29.323 29.762 -0.298 0.000 1.395 108 H HN 0.600 nan 8.280 nan 0.000 0.541 109 F N 1.186 121.218 119.950 0.136 0.000 2.293 109 F HA -0.076 4.463 4.527 0.021 0.000 0.300 109 F C 2.289 178.123 175.800 0.056 0.000 1.086 109 F CA 0.498 58.542 58.000 0.074 0.000 1.375 109 F CB -0.164 38.853 39.000 0.030 0.000 1.045 109 F HN -0.064 nan 8.300 nan 0.000 0.516 110 K N 0.175 120.677 120.400 0.171 0.000 2.280 110 K HA -0.019 4.314 4.320 0.022 0.000 0.202 110 K C 2.148 178.780 176.600 0.054 0.000 1.047 110 K CA 1.049 57.383 56.287 0.078 0.000 0.942 110 K CB -0.828 31.675 32.500 0.004 0.000 0.739 110 K HN 0.375 nan 8.250 nan 0.000 0.457 111 G N -1.059 107.798 108.800 0.094 0.000 3.088 111 G HA2 0.191 4.164 3.960 0.022 0.000 0.217 111 G HA3 0.191 4.164 3.960 0.022 0.000 0.217 111 G C 0.842 175.835 174.900 0.154 0.000 1.159 111 G CA 0.547 45.682 45.100 0.058 0.000 0.760 111 G HN 0.366 nan 8.290 nan 0.000 0.550 112 G N -1.195 107.724 108.800 0.197 0.000 2.211 112 G HA2 0.167 4.141 3.960 0.022 0.000 0.201 112 G HA3 0.167 4.141 3.960 0.022 0.000 0.201 112 G C 0.613 175.627 174.900 0.190 0.000 0.997 112 G CA 0.121 45.328 45.100 0.177 0.000 0.652 112 G HN 1.226 nan 8.290 nan 0.000 0.500 113 A N 0.252 123.206 122.820 0.223 0.000 2.466 113 A HA 0.604 4.937 4.320 0.022 0.000 0.238 113 A C 1.302 178.992 177.584 0.176 0.000 1.074 113 A CA 1.250 53.321 52.037 0.057 0.000 0.774 113 A CB 0.320 19.223 19.000 -0.163 0.000 1.015 113 A HN 0.334 nan 8.150 nan 0.000 0.498 114 K N -0.019 120.382 120.400 0.001 0.000 2.350 114 K HA 0.150 4.483 4.320 0.022 0.000 0.196 114 K C -0.134 176.451 176.600 -0.025 0.000 1.084 114 K CA 0.647 56.916 56.287 -0.031 0.000 0.967 114 K CB 0.259 32.665 32.500 -0.157 0.000 0.950 114 K HN 0.543 nan 8.250 nan 0.000 0.512 115 K N 0.440 120.713 120.400 -0.212 0.000 2.532 115 K HA 0.395 4.728 4.320 0.022 0.000 0.265 115 K C -1.669 174.824 176.600 -0.180 0.000 0.948 115 K CA -0.498 55.685 56.287 -0.173 0.000 0.842 115 K CB 2.822 34.973 32.500 -0.583 0.000 1.392 115 K HN -0.253 nan 8.250 nan 0.000 0.436 116 V N 3.496 123.379 119.914 -0.053 0.000 2.531 116 V HA 0.523 4.656 4.120 0.022 0.000 0.301 116 V C -0.995 175.094 176.094 -0.008 0.000 1.034 116 V CA -0.789 61.436 62.300 -0.126 0.000 0.865 116 V CB 1.570 33.288 31.823 -0.174 0.000 0.995 116 V HN 0.558 nan 8.190 nan 0.000 0.424 117 I N 5.917 126.474 120.570 -0.023 0.000 2.354 117 I HA 0.395 4.578 4.170 0.022 0.000 0.286 117 I C -0.180 175.971 176.117 0.057 0.000 1.007 117 I CA -0.253 61.070 61.300 0.039 0.000 1.167 117 I CB 1.386 39.397 38.000 0.019 0.000 1.320 117 I HN 0.319 nan 8.210 nan 0.000 0.458 118 I N 5.238 125.872 120.570 0.106 0.000 2.379 118 I HA 0.086 4.269 4.170 0.022 0.000 0.290 118 I C 1.061 177.273 176.117 0.158 0.000 1.063 118 I CA -0.021 61.358 61.300 0.132 0.000 1.351 118 I CB 0.550 38.635 38.000 0.142 0.000 1.410 118 I HN 0.649 nan 8.210 nan 0.000 0.505 119 S N 5.087 120.892 115.700 0.176 0.000 3.324 119 S HA 0.652 5.135 4.470 0.022 0.000 0.229 119 S C 0.183 174.973 174.600 0.316 0.000 1.417 119 S CA -0.262 58.108 58.200 0.282 0.000 1.211 119 S CB -0.317 63.044 63.200 0.268 0.000 1.157 119 S HN 0.839 nan 8.310 nan 0.000 0.491 120 A N 1.014 123.977 122.820 0.239 0.000 2.544 120 A HA 0.746 5.079 4.320 0.022 0.000 0.291 120 A C -3.360 174.291 177.584 0.112 0.000 1.055 120 A CA -1.450 50.666 52.037 0.132 0.000 0.651 120 A CB 0.039 19.090 19.000 0.084 0.000 1.296 120 A HN 0.348 nan 8.150 nan 0.000 0.431 121 P HA 0.370 nan 4.420 nan 0.000 0.270 121 P C -0.415 176.917 177.300 0.054 0.000 1.223 121 P CA 0.125 63.255 63.100 0.050 0.000 0.785 121 P CB 0.943 32.654 31.700 0.017 0.000 0.923 122 S N 0.467 116.196 115.700 0.049 0.000 2.547 122 S HA 0.567 5.051 4.470 0.022 0.000 0.281 122 S C 0.869 175.490 174.600 0.034 0.000 1.118 122 S CA -0.244 57.988 58.200 0.053 0.000 0.947 122 S CB 0.979 64.224 63.200 0.075 0.000 1.053 122 S HN 0.349 nan 8.310 nan 0.000 0.482 123 A N 2.854 125.694 122.820 0.033 0.000 2.019 123 A HA -0.006 4.327 4.320 0.022 0.000 0.219 123 A C 1.292 178.890 177.584 0.023 0.000 1.164 123 A CA 2.070 54.120 52.037 0.022 0.000 0.644 123 A CB -0.406 18.607 19.000 0.023 0.000 0.805 123 A HN 0.925 nan 8.150 nan 0.000 0.449 124 D N -2.287 118.135 120.400 0.036 0.000 2.401 124 D HA 0.328 4.981 4.640 0.022 0.000 0.269 124 D C 0.580 176.908 176.300 0.047 0.000 1.117 124 D CA 0.429 54.450 54.000 0.036 0.000 0.829 124 D CB -0.773 40.052 40.800 0.041 0.000 1.350 124 D HN 0.301 nan 8.370 nan 0.000 0.529 125 A N 2.332 125.192 122.820 0.066 0.000 2.440 125 A HA 0.484 4.818 4.320 0.022 0.000 0.251 125 A C -2.129 175.491 177.584 0.060 0.000 1.089 125 A CA -0.925 51.167 52.037 0.092 0.000 0.779 125 A CB -0.160 18.915 19.000 0.124 0.000 1.022 125 A HN 0.075 nan 8.150 nan 0.000 0.492 126 P HA 0.042 nan 4.420 nan 0.000 0.265 126 P C -0.575 176.616 177.300 -0.181 0.000 1.193 126 P CA 0.655 63.711 63.100 -0.074 0.000 0.765 126 P CB 0.394 32.096 31.700 0.003 0.000 0.823 127 M N 3.017 122.400 119.600 -0.361 0.000 2.300 127 M HA 0.443 4.936 4.480 0.022 0.000 0.348 127 M C -0.400 175.544 176.300 -0.594 0.000 1.151 127 M CA -0.352 54.780 55.300 -0.280 0.000 1.046 127 M CB 0.892 33.422 32.600 -0.117 0.000 1.647 127 M HN 0.214 nan 8.290 nan 0.000 0.451 128 F N 1.011 120.998 119.950 0.061 0.000 2.563 128 F HA 0.648 5.188 4.527 0.022 0.000 0.316 128 F C -0.437 175.376 175.800 0.021 0.000 1.076 128 F CA -0.952 57.072 58.000 0.040 0.000 0.921 128 F CB 1.858 40.879 39.000 0.035 0.000 1.209 128 F HN 0.108 nan 8.300 nan 0.000 0.462 129 V N 2.018 122.041 119.914 0.182 0.000 2.419 129 V HA 0.186 4.319 4.120 0.022 0.000 0.287 129 V C -0.506 175.630 176.094 0.070 0.000 1.017 129 V CA -1.100 61.260 62.300 0.099 0.000 0.844 129 V CB 1.292 33.150 31.823 0.059 0.000 1.011 129 V HN 0.926 nan 8.190 nan 0.000 0.429 130 C N 4.375 123.692 119.300 0.028 0.000 2.465 130 C HA 0.367 4.840 4.460 0.022 0.000 0.402 130 C C 1.829 176.808 174.990 -0.018 0.000 1.448 130 C CA 1.507 60.508 59.018 -0.028 0.000 1.589 130 C CB -0.890 26.817 27.740 -0.055 0.000 2.535 130 C HN 1.413 nan 8.230 nan 0.000 0.600 131 G N 2.242 111.019 108.800 -0.039 0.000 2.225 131 G HA2 -0.234 3.739 3.960 0.022 0.000 0.254 131 G HA3 -0.234 3.739 3.960 0.022 0.000 0.254 131 G C 0.437 175.335 174.900 -0.002 0.000 0.988 131 G CA 0.433 45.519 45.100 -0.022 0.000 0.625 131 G HN 0.647 nan 8.290 nan 0.000 0.527 132 V N 0.829 120.753 119.914 0.015 0.000 2.743 132 V HA 0.220 4.353 4.120 0.022 0.000 0.237 132 V C 1.409 177.529 176.094 0.044 0.000 1.113 132 V CA 1.790 64.107 62.300 0.028 0.000 1.141 132 V CB 0.161 32.002 31.823 0.030 0.000 0.873 132 V HN 0.735 nan 8.190 nan 0.000 0.486 133 N N -0.464 118.284 118.700 0.080 0.000 2.547 133 N HA 0.178 4.931 4.740 0.022 0.000 0.285 133 N C 0.597 176.251 175.510 0.240 0.000 1.600 133 N CA -0.091 53.034 53.050 0.126 0.000 0.872 133 N CB -0.286 38.258 38.487 0.096 0.000 1.412 133 N HN 0.348 nan 8.380 nan 0.000 0.489 134 L N 0.199 121.492 121.223 0.116 0.000 2.362 134 L HA -0.034 4.319 4.340 0.022 0.000 0.219 134 L C 1.467 178.417 176.870 0.134 0.000 1.134 134 L CA 1.019 55.877 54.840 0.029 0.000 0.807 134 L CB -0.125 41.675 42.059 -0.431 0.000 0.927 134 L HN 0.148 nan 8.230 nan 0.000 0.447 135 E N 0.482 120.759 120.200 0.128 0.000 2.118 135 E HA -0.221 4.142 4.350 0.022 0.000 0.195 135 E C 1.926 178.647 176.600 0.202 0.000 0.992 135 E CA 1.080 57.569 56.400 0.148 0.000 0.804 135 E CB -0.149 29.609 29.700 0.098 0.000 0.741 135 E HN 0.357 nan 8.360 nan 0.000 0.458 136 K N 0.108 120.662 120.400 0.257 0.000 2.362 136 K HA -0.096 4.237 4.320 0.022 0.000 0.200 136 K C 0.342 177.161 176.600 0.365 0.000 1.046 136 K CA 0.195 56.650 56.287 0.280 0.000 0.952 136 K CB -0.260 32.397 32.500 0.261 0.000 0.753 136 K HN 0.224 nan 8.250 nan 0.000 0.466 137 Y N 2.070 122.541 120.300 0.285 0.000 2.620 137 Y HA -0.019 4.543 4.550 0.021 0.000 0.330 137 Y C 0.120 176.060 175.900 0.066 0.000 1.186 137 Y CA 0.012 58.157 58.100 0.075 0.000 1.467 137 Y CB 0.676 38.948 38.460 -0.314 0.000 1.262 137 Y HN -0.180 nan 8.280 nan 0.000 0.550 138 S N 4.906 120.103 115.700 -0.839 0.000 2.532 138 S HA 0.285 4.768 4.470 0.022 0.000 0.301 138 S C 0.631 174.674 174.600 -0.928 0.000 1.083 138 S CA -0.583 57.240 58.200 -0.627 0.000 1.025 138 S CB 1.103 64.139 63.200 -0.274 0.000 1.056 138 S HN 0.855 nan 8.310 nan 0.000 0.494 139 K N 1.625 121.754 120.400 -0.451 0.000 2.360 139 K HA -0.088 4.245 4.320 0.022 0.000 0.201 139 K C 0.255 176.759 176.600 -0.161 0.000 1.046 139 K CA 1.914 58.063 56.287 -0.230 0.000 0.945 139 K CB -0.514 31.945 32.500 -0.069 0.000 0.750 139 K HN 0.664 nan 8.250 nan 0.000 0.464 140 D N 0.400 120.693 120.400 -0.177 0.000 2.325 140 D HA 0.040 4.693 4.640 0.022 0.000 0.225 140 D C 0.148 176.392 176.300 -0.092 0.000 1.096 140 D CA -0.026 53.907 54.000 -0.111 0.000 0.844 140 D CB -0.027 40.720 40.800 -0.089 0.000 0.925 140 D HN 0.170 nan 8.370 nan 0.000 0.513 141 M N 0.939 120.469 119.600 -0.117 0.000 2.146 141 M HA 0.211 4.704 4.480 0.022 0.000 0.352 141 M C 0.894 177.243 176.300 0.082 0.000 1.343 141 M CA -0.327 54.974 55.300 0.002 0.000 1.115 141 M CB 1.527 34.153 32.600 0.043 0.000 1.657 141 M HN -0.178 nan 8.290 nan 0.000 0.471 142 K N 1.911 122.364 120.400 0.089 0.000 2.284 142 K HA 0.206 4.540 4.320 0.022 0.000 0.198 142 K C 0.017 176.802 176.600 0.309 0.000 1.048 142 K CA 0.660 57.031 56.287 0.140 0.000 0.987 142 K CB 0.520 33.006 32.500 -0.022 0.000 0.800 142 K HN 0.433 nan 8.250 nan 0.000 0.486 143 V N 2.525 122.600 119.914 0.268 0.000 2.531 143 V HA 0.287 4.421 4.120 0.022 0.000 0.301 143 V C -0.377 175.861 176.094 0.240 0.000 1.034 143 V CA -0.974 61.470 62.300 0.240 0.000 0.865 143 V CB 1.906 33.864 31.823 0.226 0.000 0.995 143 V HN 0.015 nan 8.190 nan 0.000 0.424 144 V N 1.834 121.893 119.914 0.241 0.000 3.102 144 V HA 0.941 5.075 4.120 0.022 0.000 0.312 144 V C -0.398 175.846 176.094 0.249 0.000 1.135 144 V CA -0.662 61.831 62.300 0.323 0.000 1.022 144 V CB 2.202 34.290 31.823 0.442 0.000 1.056 144 V HN 0.793 nan 8.190 nan 0.000 0.436 145 S N 0.705 116.566 115.700 0.269 0.000 2.513 145 S HA 0.445 4.928 4.470 0.022 0.000 0.299 145 S C 0.114 174.851 174.600 0.228 0.000 1.087 145 S CA -0.543 57.776 58.200 0.199 0.000 1.012 145 S CB 1.473 64.755 63.200 0.136 0.000 1.044 145 S HN 1.004 nan 8.310 nan 0.000 0.485 146 N N 2.525 121.346 118.700 0.203 0.000 2.295 146 N HA 0.331 5.084 4.740 0.022 0.000 0.221 146 N C 0.651 176.325 175.510 0.275 0.000 1.129 146 N CA 0.414 53.576 53.050 0.187 0.000 0.836 146 N CB -0.086 38.415 38.487 0.023 0.000 1.040 146 N HN 0.907 nan 8.380 nan 0.000 0.494 147 A N 0.374 123.323 122.820 0.214 0.000 5.949 147 A HA -0.245 4.088 4.320 0.022 0.000 0.275 147 A C 0.232 177.930 177.584 0.190 0.000 2.055 147 A CA 0.811 52.944 52.037 0.161 0.000 0.713 147 A CB -1.822 17.250 19.000 0.119 0.000 1.146 147 A HN 0.570 nan 8.150 nan 0.000 0.370 148 S N -2.297 113.445 115.700 0.070 0.000 2.739 148 S HA 0.568 5.051 4.470 0.022 0.000 0.306 148 S C 1.165 175.671 174.600 -0.155 0.000 1.115 148 S CA -0.095 58.033 58.200 -0.119 0.000 0.985 148 S CB 1.131 64.278 63.200 -0.089 0.000 1.133 148 S HN 1.710 nan 8.310 nan 0.000 0.541 149 C N 1.016 120.106 119.300 -0.350 0.000 2.393 149 C HA -0.072 4.401 4.460 0.022 0.000 0.276 149 C C 2.898 177.849 174.990 -0.066 0.000 1.215 149 C CA 1.375 60.335 59.018 -0.098 0.000 1.743 149 C CB -2.071 25.700 27.740 0.052 0.000 2.044 149 C HN 0.990 nan 8.230 nan 0.000 0.464 150 T N 0.723 115.224 114.554 -0.089 0.000 2.867 150 T HA -0.136 4.228 4.350 0.022 0.000 0.268 150 T C 1.739 176.290 174.700 -0.249 0.000 1.057 150 T CA 2.003 63.923 62.100 -0.300 0.000 1.136 150 T CB -0.500 68.334 68.868 -0.056 0.000 0.874 150 T HN 0.637 nan 8.240 nan 0.000 0.466 151 T N 2.297 116.784 114.554 -0.111 0.000 2.821 151 T HA -0.046 4.318 4.350 0.022 0.000 0.267 151 T C 1.937 176.605 174.700 -0.054 0.000 1.046 151 T CA 0.659 62.719 62.100 -0.066 0.000 1.139 151 T CB -0.247 68.611 68.868 -0.017 0.000 0.871 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 N N 0.438 119.125 118.700 -0.021 0.000 2.453 152 N HA -0.058 4.695 4.740 0.022 0.000 0.183 152 N C 1.989 177.467 175.510 -0.052 0.000 1.041 152 N CA 0.547 53.608 53.050 0.018 0.000 0.900 152 N CB -0.206 38.361 38.487 0.134 0.000 0.961 152 N HN 0.392 nan 8.380 nan 0.000 0.443 153 C N 0.185 119.364 119.300 -0.202 0.000 2.538 153 C HA 0.192 4.666 4.460 0.022 0.000 0.281 153 C C 2.618 177.523 174.990 -0.141 0.000 1.320 153 C CA -0.161 58.707 59.018 -0.249 0.000 1.714 153 C CB -1.072 26.240 27.740 -0.714 0.000 2.095 153 C HN 0.349 nan 8.230 nan 0.000 0.497 154 L N 1.194 122.325 121.223 -0.153 0.000 2.027 154 L HA 0.008 4.362 4.340 0.022 0.000 0.206 154 L C 2.930 179.781 176.870 -0.030 0.000 1.074 154 L CA 1.846 56.640 54.840 -0.077 0.000 0.745 154 L CB -0.881 41.129 42.059 -0.081 0.000 0.898 154 L HN 0.459 nan 8.230 nan 0.000 0.433 155 A N 0.768 123.570 122.820 -0.030 0.000 1.896 155 A HA -0.227 4.107 4.320 0.022 0.000 0.220 155 A C -0.161 177.429 177.584 0.010 0.000 1.206 155 A CA 2.354 54.386 52.037 -0.008 0.000 0.647 155 A CB -2.075 16.923 19.000 -0.003 0.000 0.828 155 A HN 0.368 nan 8.150 nan 0.000 0.455 156 P HA -0.114 nan 4.420 nan 0.000 0.215 156 P C 1.670 178.991 177.300 0.036 0.000 1.157 156 P CA 1.545 64.661 63.100 0.027 0.000 0.868 156 P CB -0.162 31.558 31.700 0.034 0.000 0.788 157 V N 0.034 119.977 119.914 0.049 0.000 2.343 157 V HA -0.250 3.883 4.120 0.022 0.000 0.247 157 V C 2.464 178.601 176.094 0.072 0.000 1.051 157 V CA 2.272 64.617 62.300 0.074 0.000 1.036 157 V CB -1.754 30.137 31.823 0.113 0.000 0.654 157 V HN 0.099 nan 8.190 nan 0.000 0.451 158 A N -0.129 122.724 122.820 0.055 0.000 1.902 158 A HA -0.259 4.074 4.320 0.022 0.000 0.217 158 A C 2.346 179.983 177.584 0.088 0.000 1.181 158 A CA 2.143 54.216 52.037 0.060 0.000 0.623 158 A CB -0.493 18.518 19.000 0.018 0.000 0.818 158 A HN 0.542 nan 8.150 nan 0.000 0.443 159 K N -0.139 120.300 120.400 0.065 0.000 2.032 159 K HA -0.126 4.207 4.320 0.022 0.000 0.209 159 K C 1.813 178.452 176.600 0.066 0.000 1.048 159 K CA 1.877 58.209 56.287 0.075 0.000 0.927 159 K CB -0.338 32.187 32.500 0.042 0.000 0.712 159 K HN 0.218 nan 8.250 nan 0.000 0.441 160 V N 1.882 121.819 119.914 0.039 0.000 2.343 160 V HA -0.252 3.881 4.120 0.022 0.000 0.247 160 V C 2.433 178.552 176.094 0.041 0.000 1.051 160 V CA 1.596 63.900 62.300 0.006 0.000 1.036 160 V CB -0.362 31.450 31.823 -0.019 0.000 0.654 160 V HN 0.333 nan 8.190 nan 0.000 0.451 161 L N -0.734 120.564 121.223 0.126 0.000 1.994 161 L HA -0.226 4.128 4.340 0.022 0.000 0.208 161 L C 2.653 179.665 176.870 0.237 0.000 1.071 161 L CA 2.143 57.138 54.840 0.258 0.000 0.745 161 L CB -0.766 41.429 42.059 0.226 0.000 0.892 161 L HN 0.426 nan 8.230 nan 0.000 0.431 162 H N 0.484 119.596 119.070 0.071 0.000 2.321 162 H HA -0.179 4.391 4.556 0.023 0.000 0.300 162 H C 2.025 177.339 175.328 -0.022 0.000 1.087 162 H CA 1.846 57.917 56.048 0.038 0.000 1.319 162 H CB 0.074 29.851 29.762 0.025 0.000 1.379 162 H HN 0.300 nan 8.280 nan 0.000 0.501 163 E N -0.758 119.361 120.200 -0.136 0.000 2.409 163 E HA -0.085 4.278 4.350 0.022 0.000 0.198 163 E C 1.318 177.734 176.600 -0.306 0.000 1.024 163 E CA 0.469 56.729 56.400 -0.233 0.000 0.861 163 E CB 0.203 29.826 29.700 -0.129 0.000 0.788 163 E HN 0.551 nan 8.360 nan 0.000 0.521 164 N N -0.971 117.484 118.700 -0.409 0.000 2.460 164 N HA 0.069 4.822 4.740 0.022 0.000 0.193 164 N C 0.659 175.578 175.510 -0.985 0.000 1.080 164 N CA 0.602 53.168 53.050 -0.806 0.000 0.869 164 N CB 0.515 38.259 38.487 -1.239 0.000 1.201 164 N HN 0.121 nan 8.380 nan 0.000 0.457 165 F N 0.523 120.447 119.950 -0.044 0.000 2.871 165 F HA 0.313 4.853 4.527 0.022 0.000 0.344 165 F C -0.186 175.613 175.800 -0.002 0.000 1.078 165 F CA -0.352 57.640 58.000 -0.014 0.000 1.149 165 F CB 0.678 39.687 39.000 0.015 0.000 1.087 165 F HN -0.203 nan 8.300 nan 0.000 0.557 166 E N 2.157 122.405 120.200 0.080 0.000 7.387 166 E HA -0.193 4.171 4.350 0.022 0.000 0.318 166 E C -0.852 175.930 176.600 0.304 0.000 0.824 166 E CA -0.083 56.376 56.400 0.098 0.000 1.347 166 E CB -0.295 29.420 29.700 0.024 0.000 0.927 166 E HN 0.354 nan 8.360 nan 0.000 0.269 167 I N 6.164 127.050 120.570 0.526 0.000 2.379 167 I HA 0.010 4.194 4.170 0.022 0.000 0.290 167 I C 1.583 177.800 176.117 0.167 0.000 1.063 167 I CA -0.420 61.032 61.300 0.255 0.000 1.351 167 I CB 1.016 39.093 38.000 0.129 0.000 1.410 167 I HN 0.431 nan 8.210 nan 0.000 0.505 168 V N 5.972 125.967 119.914 0.136 0.000 2.446 168 V HA -0.050 4.083 4.120 0.022 0.000 0.244 168 V C 0.658 176.793 176.094 0.068 0.000 1.039 168 V CA 1.363 63.722 62.300 0.099 0.000 1.045 168 V CB -0.436 31.445 31.823 0.096 0.000 0.681 168 V HN 0.940 nan 8.190 nan 0.000 0.459 169 E N -1.554 118.691 120.200 0.076 0.000 2.389 169 E HA 0.544 4.908 4.350 0.022 0.000 0.281 169 E C -0.731 175.913 176.600 0.074 0.000 1.072 169 E CA -0.396 56.038 56.400 0.058 0.000 0.845 169 E CB 1.571 31.305 29.700 0.055 0.000 1.239 169 E HN 0.148 nan 8.360 nan 0.000 0.434 170 G N 1.208 110.038 108.800 0.049 0.000 2.720 170 G HA2 0.556 4.530 3.960 0.022 0.000 0.295 170 G HA3 0.556 4.530 3.960 0.022 0.000 0.295 170 G C -1.608 173.307 174.900 0.026 0.000 1.437 170 G CA -0.854 44.273 45.100 0.045 0.000 0.886 170 G HN 0.357 nan 8.290 nan 0.000 0.509 171 L N 1.672 122.909 121.223 0.023 0.000 2.346 171 L HA 0.727 5.080 4.340 0.022 0.000 0.276 171 L C 0.051 176.917 176.870 -0.007 0.000 1.006 171 L CA -0.796 54.050 54.840 0.010 0.000 0.817 171 L CB 2.325 44.400 42.059 0.027 0.000 1.272 171 L HN 0.516 nan 8.230 nan 0.000 0.421 172 M N 1.907 121.497 119.600 -0.015 0.000 2.535 172 M HA 0.574 5.067 4.480 0.022 0.000 0.314 172 M C -1.503 174.784 176.300 -0.021 0.000 1.153 172 M CA -0.118 55.170 55.300 -0.020 0.000 0.924 172 M CB 2.380 34.965 32.600 -0.024 0.000 1.710 172 M HN 0.524 nan 8.290 nan 0.000 0.451 173 T N 1.991 116.541 114.554 -0.007 0.000 2.879 173 T HA 0.366 4.729 4.350 0.022 0.000 0.290 173 T C -0.965 173.758 174.700 0.038 0.000 0.993 173 T CA -0.389 61.718 62.100 0.011 0.000 0.975 173 T CB 1.595 70.510 68.868 0.079 0.000 0.981 173 T HN 0.697 nan 8.240 nan 0.000 0.439 174 T N 2.857 117.447 114.554 0.060 0.000 2.772 174 T HA 0.471 4.834 4.350 0.022 0.000 0.288 174 T C -0.308 174.496 174.700 0.174 0.000 0.994 174 T CA -0.498 61.677 62.100 0.125 0.000 0.951 174 T CB 0.207 69.192 68.868 0.194 0.000 0.933 174 T HN 0.336 nan 8.240 nan 0.000 0.447 175 V N 7.795 127.793 119.914 0.140 0.000 2.387 175 V HA 0.274 4.407 4.120 0.022 0.000 0.260 175 V C 0.505 176.682 176.094 0.138 0.000 1.054 175 V CA -0.591 61.806 62.300 0.162 0.000 0.967 175 V CB -0.150 31.713 31.823 0.066 0.000 1.036 175 V HN 0.800 nan 8.190 nan 0.000 0.481 176 H N 3.629 122.749 119.070 0.083 0.000 2.472 176 H HA 0.680 5.249 4.556 0.023 0.000 0.338 176 H C 0.136 175.486 175.328 0.036 0.000 1.133 176 H CA -0.168 55.908 56.048 0.047 0.000 1.216 176 H CB 2.089 31.891 29.762 0.065 0.000 1.497 176 H HN 0.688 nan 8.280 nan 0.000 0.500 177 A N 3.653 126.443 122.820 -0.050 0.000 2.386 177 A HA 0.229 4.562 4.320 0.022 0.000 0.246 177 A C 0.183 177.897 177.584 0.217 0.000 1.089 177 A CA -0.482 51.583 52.037 0.046 0.000 0.790 177 A CB 0.145 19.100 19.000 -0.075 0.000 1.042 177 A HN 0.511 nan 8.150 nan 0.000 0.497 178 V N 1.185 121.173 119.914 0.124 0.000 2.763 178 V HA 0.292 4.425 4.120 0.022 0.000 0.306 178 V C 1.185 177.354 176.094 0.125 0.000 1.059 178 V CA 0.988 63.356 62.300 0.114 0.000 1.138 178 V CB 0.708 32.571 31.823 0.066 0.000 0.940 178 V HN 1.184 nan 8.190 nan 0.000 0.489 179 T N 1.967 116.582 114.554 0.102 0.000 2.949 179 T HA 0.652 5.016 4.350 0.022 0.000 0.287 179 T C 0.945 175.678 174.700 0.055 0.000 1.034 179 T CA -0.156 61.996 62.100 0.086 0.000 1.018 179 T CB 1.886 70.785 68.868 0.051 0.000 1.135 179 T HN 0.721 nan 8.240 nan 0.000 0.532 180 A N 0.709 123.558 122.820 0.050 0.000 2.067 180 A HA 0.064 4.397 4.320 0.022 0.000 0.219 180 A C 2.235 179.835 177.584 0.028 0.000 1.158 180 A CA 1.684 53.744 52.037 0.040 0.000 0.661 180 A CB -1.444 17.581 19.000 0.041 0.000 0.801 180 A HN 1.115 nan 8.150 nan 0.000 0.452 181 T N -2.411 112.155 114.554 0.020 0.000 3.148 181 T HA 0.167 4.530 4.350 0.022 0.000 0.253 181 T C 0.714 175.423 174.700 0.015 0.000 1.134 181 T CA 0.083 62.190 62.100 0.012 0.000 1.051 181 T CB -0.159 68.709 68.868 0.001 0.000 0.959 181 T HN 0.554 nan 8.240 nan 0.000 0.525 182 Q N 0.579 120.392 119.800 0.022 0.000 2.185 182 Q HA 0.507 4.860 4.340 0.022 0.000 0.225 182 Q C -0.362 175.651 176.000 0.023 0.000 0.983 182 Q CA -0.800 55.018 55.803 0.025 0.000 0.950 182 Q CB 1.071 29.828 28.738 0.032 0.000 1.176 182 Q HN 0.279 nan 8.270 nan 0.000 0.510 183 K N 0.240 120.654 120.400 0.022 0.000 2.316 183 K HA 0.225 4.559 4.320 0.022 0.000 0.251 183 K C 0.681 177.291 176.600 0.017 0.000 0.934 183 K CA -0.202 56.095 56.287 0.017 0.000 0.802 183 K CB 1.818 34.325 32.500 0.011 0.000 1.171 183 K HN 0.754 nan 8.250 nan 0.000 0.426 184 T N -2.271 112.292 114.554 0.015 0.000 2.867 184 T HA -0.047 4.316 4.350 0.022 0.000 0.268 184 T C 1.093 175.799 174.700 0.009 0.000 1.057 184 T CA 0.774 62.883 62.100 0.014 0.000 1.136 184 T CB -0.350 68.526 68.868 0.013 0.000 0.874 184 T HN 0.441 nan 8.240 nan 0.000 0.466 185 V N -2.181 117.737 119.914 0.005 0.000 3.130 185 V HA 0.558 4.692 4.120 0.022 0.000 0.310 185 V C -1.494 174.598 176.094 -0.004 0.000 1.158 185 V CA -1.666 60.635 62.300 0.001 0.000 1.029 185 V CB 1.640 33.461 31.823 -0.003 0.000 1.057 185 V HN -0.064 nan 8.190 nan 0.000 0.436 186 D N 2.015 122.410 120.400 -0.008 0.000 2.570 186 D HA 0.463 5.116 4.640 0.022 0.000 0.243 186 D C 0.405 176.689 176.300 -0.026 0.000 1.171 186 D CA 1.898 55.888 54.000 -0.017 0.000 0.879 186 D CB 0.665 41.452 40.800 -0.023 0.000 1.143 186 D HN 1.177 nan 8.370 nan 0.000 0.511 187 G N 2.049 110.832 108.800 -0.029 0.000 2.708 187 G HA2 0.590 4.563 3.960 0.022 0.000 0.289 187 G HA3 0.590 4.563 3.960 0.022 0.000 0.289 187 G C -2.921 171.950 174.900 -0.048 0.000 1.416 187 G CA -1.106 43.973 45.100 -0.035 0.000 0.829 187 G HN 0.218 nan 8.290 nan 0.000 0.480 188 P HA 0.315 nan 4.420 nan 0.000 0.271 188 P C -0.536 176.753 177.300 -0.019 0.000 1.220 188 P CA 0.047 63.111 63.100 -0.060 0.000 0.768 188 P CB 1.710 33.378 31.700 -0.053 0.000 0.848 189 S N 1.815 117.516 115.700 0.001 0.000 2.564 189 S HA 0.409 4.893 4.470 0.022 0.000 0.141 189 S C 1.156 175.856 174.600 0.165 0.000 1.474 189 S CA 0.039 58.279 58.200 0.066 0.000 1.236 189 S CB -0.427 62.816 63.200 0.072 0.000 1.481 189 S HN 0.465 nan 8.310 nan 0.000 0.397 190 A N 3.113 126.023 122.820 0.151 0.000 1.997 190 A HA -0.111 4.222 4.320 0.022 0.000 0.221 190 A C 2.070 179.823 177.584 0.280 0.000 1.172 190 A CA 1.411 53.612 52.037 0.274 0.000 0.645 190 A CB -0.249 18.849 19.000 0.164 0.000 0.813 190 A HN 0.559 nan 8.150 nan 0.000 0.454 191 K N -0.735 119.757 120.400 0.153 0.000 2.418 191 K HA 0.021 4.355 4.320 0.022 0.000 0.195 191 K C -0.412 176.225 176.600 0.061 0.000 1.035 191 K CA 0.609 56.942 56.287 0.076 0.000 1.003 191 K CB 0.021 32.544 32.500 0.039 0.000 0.793 191 K HN 0.503 nan 8.250 nan 0.000 0.494 192 D N -1.119 119.370 120.400 0.148 0.000 2.362 192 D HA 0.046 4.699 4.640 0.022 0.000 0.232 192 D C 0.176 176.639 176.300 0.271 0.000 1.329 192 D CA -0.369 53.705 54.000 0.123 0.000 0.944 192 D CB -0.059 40.776 40.800 0.058 0.000 1.471 192 D HN -0.240 nan 8.370 nan 0.000 0.533 193 W N 2.681 123.976 121.300 -0.009 0.000 2.338 193 W HA -0.057 4.615 4.660 0.020 0.000 0.304 193 W C 2.027 178.546 176.519 -0.001 0.000 1.212 193 W CA 0.666 58.008 57.345 -0.004 0.000 1.264 193 W CB -0.540 28.918 29.460 -0.003 0.000 1.142 193 W HN 0.421 nan 8.180 nan 0.000 0.512 194 R N -0.765 119.871 120.500 0.227 0.000 2.092 194 R HA -0.037 4.316 4.340 0.022 0.000 0.231 194 R C 2.426 178.782 176.300 0.094 0.000 1.119 194 R CA 1.386 57.565 56.100 0.132 0.000 0.970 194 R CB -1.274 29.083 30.300 0.095 0.000 0.864 194 R HN 0.227 nan 8.270 nan 0.000 0.440 195 G N 0.227 109.079 108.800 0.086 0.000 2.535 195 G HA2 -0.161 3.812 3.960 0.022 0.000 0.218 195 G HA3 -0.161 3.812 3.960 0.022 0.000 0.218 195 G C 1.223 176.155 174.900 0.052 0.000 1.122 195 G CA 0.736 45.870 45.100 0.057 0.000 0.769 195 G HN 0.455 nan 8.290 nan 0.000 0.549 196 G N -0.280 108.556 108.800 0.061 0.000 2.838 196 G HA2 0.107 4.080 3.960 0.022 0.000 0.210 196 G HA3 0.107 4.080 3.960 0.022 0.000 0.210 196 G C 0.866 175.777 174.900 0.018 0.000 1.153 196 G CA -0.526 44.593 45.100 0.031 0.000 0.778 196 G HN 0.140 nan 8.290 nan 0.000 0.539 197 R N 0.959 121.477 120.500 0.030 0.000 2.594 197 R HA 0.238 4.591 4.340 0.022 0.000 0.272 197 R C 0.879 177.193 176.300 0.022 0.000 1.074 197 R CA -0.521 55.592 56.100 0.023 0.000 1.105 197 R CB -0.003 30.318 30.300 0.036 0.000 1.008 197 R HN 0.088 nan 8.270 nan 0.000 0.472 198 G N 1.062 109.871 108.800 0.015 0.000 2.097 198 G HA2 0.048 4.021 3.960 0.022 0.000 0.256 198 G HA3 0.048 4.021 3.960 0.022 0.000 0.256 198 G C 1.054 175.967 174.900 0.023 0.000 1.082 198 G CA 0.411 45.520 45.100 0.015 0.000 0.956 198 G HN 0.707 nan 8.290 nan 0.000 0.420 199 A N 3.172 126.007 122.820 0.025 0.000 1.969 199 A HA 0.216 4.549 4.320 0.022 0.000 0.218 199 A C 2.650 180.252 177.584 0.030 0.000 1.169 199 A CA 2.065 54.121 52.037 0.032 0.000 0.635 199 A CB -0.202 18.819 19.000 0.034 0.000 0.810 199 A HN 1.334 nan 8.150 nan 0.000 0.445 200 A N -1.000 121.833 122.820 0.022 0.000 2.123 200 A HA 0.010 4.343 4.320 0.022 0.000 0.214 200 A C 1.927 179.520 177.584 0.014 0.000 1.152 200 A CA 1.169 53.217 52.037 0.017 0.000 0.728 200 A CB -0.229 18.779 19.000 0.012 0.000 0.814 200 A HN 0.631 nan 8.150 nan 0.000 0.464 201 Q N -0.291 119.518 119.800 0.015 0.000 2.396 201 Q HA 0.147 4.500 4.340 0.022 0.000 0.209 201 Q C -0.255 175.754 176.000 0.015 0.000 0.906 201 Q CA 0.188 55.998 55.803 0.012 0.000 0.927 201 Q CB 0.348 29.092 28.738 0.010 0.000 1.069 201 Q HN 0.569 nan 8.270 nan 0.000 0.523 202 N N 0.225 118.939 118.700 0.024 0.000 2.380 202 N HA 0.425 5.178 4.740 0.022 0.000 0.290 202 N C -1.061 174.473 175.510 0.041 0.000 1.236 202 N CA -0.567 52.501 53.050 0.030 0.000 0.780 202 N CB 2.016 40.527 38.487 0.040 0.000 1.438 202 N HN -0.056 nan 8.380 nan 0.000 0.491 203 I N 1.839 122.434 120.570 0.041 0.000 2.312 203 I HA 0.355 4.538 4.170 0.022 0.000 0.290 203 I C -0.277 175.915 176.117 0.125 0.000 1.008 203 I CA -0.376 60.958 61.300 0.057 0.000 1.226 203 I CB 0.792 38.776 38.000 -0.025 0.000 1.371 203 I HN 0.244 nan 8.210 nan 0.000 0.468 204 I N 8.770 129.443 120.570 0.172 0.000 2.390 204 I HA 0.324 4.507 4.170 0.022 0.000 0.283 204 I C -2.354 173.881 176.117 0.196 0.000 1.016 204 I CA -2.070 59.328 61.300 0.163 0.000 1.151 204 I CB 1.378 39.438 38.000 0.100 0.000 1.293 204 I HN 0.199 nan 8.210 nan 0.000 0.458 205 P HA 0.077 nan 4.420 nan 0.000 0.266 205 P C -0.317 176.940 177.300 -0.071 0.000 1.195 205 P CA 0.377 63.468 63.100 -0.015 0.000 0.768 205 P CB 0.925 32.635 31.700 0.017 0.000 0.838 206 S N 1.425 117.022 115.700 -0.173 0.000 2.790 206 S HA 0.663 5.147 4.470 0.022 0.000 0.292 206 S C -0.872 173.639 174.600 -0.150 0.000 1.197 206 S CA -0.473 57.656 58.200 -0.120 0.000 0.851 206 S CB 0.801 63.949 63.200 -0.087 0.000 1.217 206 S HN 0.247 nan 8.310 nan 0.000 0.526 207 S N 0.274 115.904 115.700 -0.116 0.000 2.704 207 S HA 0.874 5.357 4.470 0.022 0.000 0.305 207 S C -0.994 173.545 174.600 -0.102 0.000 1.107 207 S CA -0.433 57.702 58.200 -0.108 0.000 0.993 207 S CB 1.697 64.845 63.200 -0.085 0.000 1.110 207 S HN 0.764 nan 8.310 nan 0.000 0.534 208 T N -0.557 113.946 114.554 -0.085 0.000 3.012 208 T HA 0.533 4.897 4.350 0.022 0.000 0.330 208 T C 0.334 175.000 174.700 -0.056 0.000 1.321 208 T CA -0.173 61.886 62.100 -0.069 0.000 1.067 208 T CB 1.034 69.869 68.868 -0.055 0.000 1.235 208 T HN 0.642 nan 8.240 nan 0.000 0.479 209 G N 1.194 109.965 108.800 -0.048 0.000 3.126 209 G HA2 0.433 4.406 3.960 0.022 0.000 0.224 209 G HA3 0.433 4.406 3.960 0.022 0.000 0.224 209 G C 1.535 176.412 174.900 -0.038 0.000 1.142 209 G CA 0.688 45.763 45.100 -0.041 0.000 0.759 209 G HN 0.995 nan 8.290 nan 0.000 0.550 210 A N 1.412 124.208 122.820 -0.040 0.000 1.917 210 A HA 0.097 4.430 4.320 0.022 0.000 0.219 210 A C 2.744 180.303 177.584 -0.042 0.000 1.182 210 A CA 2.404 54.416 52.037 -0.042 0.000 0.633 210 A CB -0.657 18.314 19.000 -0.049 0.000 0.819 210 A HN 0.732 nan 8.150 nan 0.000 0.448 211 A N -0.549 122.247 122.820 -0.041 0.000 1.873 211 A HA -0.147 4.186 4.320 0.022 0.000 0.215 211 A C 2.141 179.702 177.584 -0.038 0.000 1.186 211 A CA 1.769 53.782 52.037 -0.039 0.000 0.616 211 A CB -0.424 18.555 19.000 -0.036 0.000 0.823 211 A HN 0.539 nan 8.150 nan 0.000 0.442 212 K N -0.386 119.992 120.400 -0.037 0.000 2.057 212 K HA -0.072 4.261 4.320 0.022 0.000 0.207 212 K C 2.317 178.896 176.600 -0.036 0.000 1.049 212 K CA 1.095 57.361 56.287 -0.035 0.000 0.931 212 K CB -0.349 32.132 32.500 -0.032 0.000 0.714 212 K HN 0.434 nan 8.250 nan 0.000 0.440 213 A N 1.104 123.904 122.820 -0.034 0.000 1.940 213 A HA -0.138 4.196 4.320 0.022 0.000 0.219 213 A C 2.288 179.849 177.584 -0.038 0.000 1.176 213 A CA 1.445 53.462 52.037 -0.034 0.000 0.631 213 A CB -0.648 18.336 19.000 -0.027 0.000 0.814 213 A HN 0.096 nan 8.150 nan 0.000 0.446 214 V N -0.175 119.715 119.914 -0.040 0.000 2.720 214 V HA -0.159 3.974 4.120 0.022 0.000 0.256 214 V C 2.620 178.684 176.094 -0.049 0.000 1.082 214 V CA 1.646 63.921 62.300 -0.042 0.000 1.101 214 V CB -1.113 30.684 31.823 -0.043 0.000 0.693 214 V HN 0.640 nan 8.190 nan 0.000 0.479 215 G N -0.628 108.143 108.800 -0.049 0.000 2.484 215 G HA2 -0.180 3.793 3.960 0.022 0.000 0.218 215 G HA3 -0.180 3.793 3.960 0.022 0.000 0.218 215 G C 1.665 176.537 174.900 -0.048 0.000 1.130 215 G CA 0.427 45.496 45.100 -0.051 0.000 0.784 215 G HN 0.471 nan 8.290 nan 0.000 0.543 216 K N -0.478 119.892 120.400 -0.050 0.000 2.242 216 K HA 0.187 4.520 4.320 0.022 0.000 0.200 216 K C 2.347 178.903 176.600 -0.073 0.000 1.050 216 K CA 0.122 56.374 56.287 -0.058 0.000 0.981 216 K CB 0.284 32.748 32.500 -0.061 0.000 0.795 216 K HN 0.162 nan 8.250 nan 0.000 0.477 217 V N 1.269 121.143 119.914 -0.067 0.000 2.649 217 V HA 0.006 4.139 4.120 0.022 0.000 0.248 217 V C 0.909 176.980 176.094 -0.038 0.000 1.054 217 V CA 1.053 63.313 62.300 -0.065 0.000 1.073 217 V CB -0.007 31.788 31.823 -0.045 0.000 0.699 217 V HN 0.186 nan 8.190 nan 0.000 0.463 218 I N 0.339 120.888 120.570 -0.036 0.000 2.698 218 I HA 0.236 4.419 4.170 0.022 0.000 0.276 218 I C -1.911 174.181 176.117 -0.041 0.000 1.166 218 I CA -1.532 59.753 61.300 -0.026 0.000 1.101 218 I CB 1.746 39.728 38.000 -0.030 0.000 1.305 218 I HN 0.075 nan 8.210 nan 0.000 0.526 219 P HA -0.238 nan 4.420 nan 0.000 0.218 219 P C 1.103 178.386 177.300 -0.029 0.000 1.154 219 P CA 1.659 64.744 63.100 -0.025 0.000 0.872 219 P CB 0.209 31.903 31.700 -0.011 0.000 0.790 220 E N -0.861 119.328 120.200 -0.018 0.000 2.265 220 E HA -0.126 4.237 4.350 0.022 0.000 0.196 220 E C 1.669 178.206 176.600 -0.104 0.000 0.996 220 E CA 0.766 57.157 56.400 -0.015 0.000 0.832 220 E CB -0.529 29.226 29.700 0.091 0.000 0.756 220 E HN 0.343 nan 8.360 nan 0.000 0.491 221 L N 0.927 122.049 121.223 -0.167 0.000 2.567 221 L HA 0.070 4.423 4.340 0.022 0.000 0.225 221 L C 0.624 177.434 176.870 -0.099 0.000 1.119 221 L CA -0.337 54.389 54.840 -0.191 0.000 0.871 221 L CB -0.159 41.763 42.059 -0.229 0.000 1.036 221 L HN 0.005 nan 8.230 nan 0.000 0.459 222 D N 0.846 121.205 120.400 -0.070 0.000 2.531 222 D HA 0.166 4.819 4.640 0.022 0.000 0.239 222 D C 1.326 177.603 176.300 -0.038 0.000 1.144 222 D CA 1.441 55.412 54.000 -0.047 0.000 0.869 222 D CB 0.585 41.364 40.800 -0.036 0.000 1.160 222 D HN 0.300 nan 8.370 nan 0.000 0.484 223 G N 3.676 112.456 108.800 -0.033 0.000 2.179 223 G HA2 -0.342 3.631 3.960 0.022 0.000 0.260 223 G HA3 -0.342 3.631 3.960 0.022 0.000 0.260 223 G C 0.959 175.846 174.900 -0.022 0.000 0.977 223 G CA 0.604 45.689 45.100 -0.024 0.000 0.641 223 G HN 0.594 nan 8.290 nan 0.000 0.533 224 K N -0.795 119.586 120.400 -0.030 0.000 2.355 224 K HA 0.487 4.821 4.320 0.022 0.000 0.198 224 K C 0.592 177.182 176.600 -0.018 0.000 1.039 224 K CA 0.121 56.395 56.287 -0.022 0.000 1.075 224 K CB 0.678 33.158 32.500 -0.034 0.000 0.870 224 K HN 0.376 nan 8.250 nan 0.000 0.540 225 L N -0.200 121.007 121.223 -0.026 0.000 2.388 225 L HA 0.489 4.842 4.340 0.022 0.000 0.264 225 L C -0.358 176.498 176.870 -0.023 0.000 0.998 225 L CA -0.725 54.103 54.840 -0.021 0.000 0.817 225 L CB 2.371 44.412 42.059 -0.031 0.000 1.338 225 L HN -0.193 nan 8.230 nan 0.000 0.414 226 T N 0.166 114.708 114.554 -0.020 0.000 2.769 226 T HA 0.830 5.193 4.350 0.022 0.000 0.306 226 T C -1.029 173.654 174.700 -0.029 0.000 1.400 226 T CA 0.093 62.178 62.100 -0.026 0.000 1.007 226 T CB 2.069 70.923 68.868 -0.024 0.000 1.392 226 T HN 0.968 nan 8.240 nan 0.000 0.500 227 G N 0.935 109.710 108.800 -0.041 0.000 2.489 227 G HA2 0.628 4.601 3.960 0.022 0.000 0.305 227 G HA3 0.628 4.601 3.960 0.022 0.000 0.305 227 G C -1.393 173.461 174.900 -0.077 0.000 1.311 227 G CA -0.211 44.859 45.100 -0.050 0.000 0.813 227 G HN 1.043 nan 8.290 nan 0.000 0.480 228 M N -1.663 117.874 119.600 -0.105 0.000 3.079 228 M HA 0.943 5.437 4.480 0.022 0.000 0.277 228 M C -0.724 175.464 176.300 -0.188 0.000 1.317 228 M CA -1.040 54.160 55.300 -0.168 0.000 0.793 228 M CB 1.767 34.221 32.600 -0.244 0.000 1.690 228 M HN 1.701 nan 8.290 nan 0.000 0.451 229 A N 0.250 122.905 122.820 -0.274 0.000 2.566 229 A HA 0.913 5.246 4.320 0.022 0.000 0.292 229 A C -2.121 175.241 177.584 -0.370 0.000 1.112 229 A CA -0.553 51.362 52.037 -0.203 0.000 0.707 229 A CB 1.609 20.555 19.000 -0.089 0.000 1.302 229 A HN 0.683 nan 8.150 nan 0.000 0.409 230 F N 1.002 120.973 119.950 0.036 0.000 2.536 230 F HA 0.508 5.049 4.527 0.023 0.000 0.322 230 F C 0.392 176.226 175.800 0.057 0.000 1.144 230 F CA -0.527 57.493 58.000 0.032 0.000 0.924 230 F CB 1.984 40.999 39.000 0.025 0.000 1.181 230 F HN 0.411 nan 8.300 nan 0.000 0.438 231 R N 3.153 123.791 120.500 0.229 0.000 2.234 231 R HA 0.576 4.929 4.340 0.022 0.000 0.324 231 R C -0.628 175.764 176.300 0.153 0.000 1.054 231 R CA -0.419 55.782 56.100 0.169 0.000 0.912 231 R CB 1.204 31.566 30.300 0.103 0.000 1.030 231 R HN 0.518 nan 8.270 nan 0.000 0.455 232 V N 0.873 120.866 119.914 0.132 0.000 2.994 232 V HA 0.535 4.668 4.120 0.022 0.000 0.318 232 V C -2.246 173.887 176.094 0.064 0.000 1.085 232 V CA -2.636 59.714 62.300 0.083 0.000 0.998 232 V CB 2.085 33.945 31.823 0.063 0.000 1.063 232 V HN 0.448 nan 8.190 nan 0.000 0.447 233 P HA 0.154 nan 4.420 nan 0.000 0.261 233 P C -0.000 177.314 177.300 0.024 0.000 1.650 233 P CA 0.431 63.550 63.100 0.032 0.000 0.846 233 P CB -0.852 30.860 31.700 0.021 0.000 1.758 234 T N -3.548 111.023 114.554 0.028 0.000 2.855 234 T HA 0.384 4.747 4.350 0.022 0.000 0.281 234 T C -1.750 172.954 174.700 0.007 0.000 1.007 234 T CA -2.423 59.684 62.100 0.013 0.000 1.009 234 T CB 2.001 70.879 68.868 0.016 0.000 0.983 234 T HN -0.140 nan 8.240 nan 0.000 0.455 235 P HA -0.004 nan 4.420 nan 0.000 0.219 235 P C 0.154 177.436 177.300 -0.031 0.000 1.150 235 P CA 0.935 64.023 63.100 -0.020 0.000 0.814 235 P CB 0.097 31.773 31.700 -0.039 0.000 0.787 236 N N -2.144 116.526 118.700 -0.049 0.000 2.823 236 N HA 0.345 5.098 4.740 0.022 0.000 0.251 236 N C -1.870 173.597 175.510 -0.071 0.000 1.392 236 N CA -0.491 52.522 53.050 -0.062 0.000 0.864 236 N CB 1.326 39.760 38.487 -0.088 0.000 1.481 236 N HN -0.260 nan 8.380 nan 0.000 0.508 237 V N 0.252 120.100 119.914 -0.110 0.000 3.379 237 V HA -0.125 4.008 4.120 0.022 0.000 0.484 237 V C -0.597 175.366 176.094 -0.218 0.000 0.682 237 V CA 0.428 62.650 62.300 -0.130 0.000 2.029 237 V CB -1.510 30.332 31.823 0.031 0.000 2.475 237 V HN 0.773 nan 8.190 nan 0.000 0.502 238 S N 2.560 117.941 115.700 -0.531 0.000 2.715 238 S HA 0.921 5.404 4.470 0.022 0.000 0.307 238 S C -0.416 173.982 174.600 -0.335 0.000 1.119 238 S CA -0.280 57.596 58.200 -0.539 0.000 0.937 238 S CB 2.521 65.160 63.200 -0.935 0.000 1.150 238 S HN 1.577 nan 8.310 nan 0.000 0.521 239 V N 1.339 121.153 119.914 -0.167 0.000 2.808 239 V HA 0.588 4.721 4.120 0.022 0.000 0.308 239 V C -1.401 174.649 176.094 -0.075 0.000 1.099 239 V CA -0.511 61.630 62.300 -0.265 0.000 0.920 239 V CB 1.891 33.190 31.823 -0.872 0.000 1.014 239 V HN 0.648 nan 8.190 nan 0.000 0.425 240 V N 5.588 125.467 119.914 -0.058 0.000 2.383 240 V HA 0.432 4.566 4.120 0.022 0.000 0.275 240 V C -0.358 175.662 176.094 -0.122 0.000 1.036 240 V CA -0.273 62.002 62.300 -0.041 0.000 0.889 240 V CB 1.615 33.413 31.823 -0.042 0.000 0.985 240 V HN 0.932 nan 8.190 nan 0.000 0.459 241 D N 5.328 125.677 120.400 -0.084 0.000 2.454 241 D HA 0.308 4.961 4.640 0.022 0.000 0.225 241 D C -0.901 175.365 176.300 -0.058 0.000 1.081 241 D CA -0.387 53.557 54.000 -0.092 0.000 0.864 241 D CB 1.412 42.172 40.800 -0.067 0.000 1.040 241 D HN 0.330 nan 8.370 nan 0.000 0.517 242 L N 3.607 124.795 121.223 -0.058 0.000 2.287 242 L HA 0.531 4.884 4.340 0.022 0.000 0.287 242 L C -0.726 176.108 176.870 -0.061 0.000 1.022 242 L CA -0.143 54.674 54.840 -0.039 0.000 0.814 242 L CB 1.767 43.820 42.059 -0.010 0.000 1.217 242 L HN 0.199 nan 8.230 nan 0.000 0.420 243 T N 5.547 120.055 114.554 -0.077 0.000 2.772 243 T HA 0.652 5.015 4.350 0.022 0.000 0.288 243 T C -0.447 174.191 174.700 -0.104 0.000 0.994 243 T CA -0.409 61.596 62.100 -0.159 0.000 0.951 243 T CB 1.048 69.810 68.868 -0.176 0.000 0.933 243 T HN 0.579 nan 8.240 nan 0.000 0.447 244 V N 1.376 121.219 119.914 -0.119 0.000 3.001 244 V HA 0.745 4.878 4.120 0.022 0.000 0.314 244 V C -0.561 175.591 176.094 0.097 0.000 1.099 244 V CA -1.499 60.809 62.300 0.014 0.000 0.989 244 V CB 2.204 34.055 31.823 0.048 0.000 1.040 244 V HN 0.799 nan 8.190 nan 0.000 0.434 245 R N 2.424 123.046 120.500 0.204 0.000 2.343 245 R HA 0.712 5.065 4.340 0.022 0.000 0.320 245 R C -1.252 175.155 176.300 0.179 0.000 0.956 245 R CA -0.670 55.599 56.100 0.281 0.000 0.836 245 R CB 1.282 31.734 30.300 0.253 0.000 1.151 245 R HN 0.897 nan 8.270 nan 0.000 0.450 246 L N 2.644 123.966 121.223 0.166 0.000 2.360 246 L HA 0.421 4.775 4.340 0.022 0.000 0.271 246 L C 1.545 178.499 176.870 0.140 0.000 1.057 246 L CA -0.514 54.420 54.840 0.157 0.000 0.803 246 L CB 1.647 43.788 42.059 0.138 0.000 1.207 246 L HN 0.874 nan 8.230 nan 0.000 0.445 247 G N 0.535 109.423 108.800 0.146 0.000 2.539 247 G HA2 0.006 3.980 3.960 0.022 0.000 0.215 247 G HA3 0.006 3.980 3.960 0.022 0.000 0.215 247 G C 0.610 175.574 174.900 0.105 0.000 1.141 247 G CA 0.153 45.319 45.100 0.111 0.000 0.806 247 G HN 0.318 nan 8.290 nan 0.000 0.533 248 K N 1.552 122.040 120.400 0.147 0.000 2.182 248 K HA 0.348 4.681 4.320 0.022 0.000 0.262 248 K C -0.299 176.391 176.600 0.150 0.000 0.957 248 K CA -0.338 56.038 56.287 0.149 0.000 0.842 248 K CB 2.032 34.647 32.500 0.191 0.000 1.099 248 K HN 0.290 nan 8.250 nan 0.000 0.438 249 E N 1.288 121.553 120.200 0.107 0.000 2.373 249 E HA 0.189 4.552 4.350 0.022 0.000 0.267 249 E C 0.050 176.698 176.600 0.081 0.000 1.032 249 E CA -0.196 56.250 56.400 0.077 0.000 0.889 249 E CB 0.550 30.286 29.700 0.060 0.000 0.984 249 E HN 0.703 nan 8.360 nan 0.000 0.425 250 C N -0.136 119.174 119.300 0.016 0.000 3.306 250 C HA 0.637 5.110 4.460 0.022 0.000 0.335 250 C C -0.262 174.702 174.990 -0.045 0.000 1.382 250 C CA -1.037 57.966 59.018 -0.025 0.000 1.254 250 C CB 0.867 28.482 27.740 -0.208 0.000 1.555 250 C HN 0.778 nan 8.230 nan 0.000 0.463 251 S N -0.250 115.434 115.700 -0.027 0.000 2.651 251 S HA 0.516 4.999 4.470 0.022 0.000 0.291 251 S C 0.177 174.782 174.600 0.008 0.000 1.141 251 S CA -0.315 57.897 58.200 0.021 0.000 1.027 251 S CB 0.910 64.139 63.200 0.048 0.000 1.043 251 S HN 1.332 nan 8.310 nan 0.000 0.530 252 Y N 1.073 121.354 120.300 -0.032 0.000 2.403 252 Y HA -0.075 4.488 4.550 0.022 0.000 0.291 252 Y C 1.484 177.406 175.900 0.037 0.000 1.143 252 Y CA 1.746 59.840 58.100 -0.009 0.000 1.257 252 Y CB -0.373 38.100 38.460 0.022 0.000 0.984 252 Y HN 0.748 nan 8.280 nan 0.000 0.550 253 D N -0.123 120.298 120.400 0.035 0.000 2.144 253 D HA -0.156 4.497 4.640 0.022 0.000 0.200 253 D C 1.646 177.927 176.300 -0.033 0.000 0.978 253 D CA 1.391 55.397 54.000 0.009 0.000 0.833 253 D CB -0.195 40.642 40.800 0.062 0.000 0.961 253 D HN 0.417 nan 8.370 nan 0.000 0.470 254 D N 0.161 120.549 120.400 -0.019 0.000 2.178 254 D HA -0.082 4.571 4.640 0.022 0.000 0.201 254 D C 2.267 178.605 176.300 0.064 0.000 0.980 254 D CA 0.405 54.438 54.000 0.055 0.000 0.842 254 D CB 0.002 40.883 40.800 0.136 0.000 0.948 254 D HN 0.312 nan 8.370 nan 0.000 0.472 255 I N 0.775 121.254 120.570 -0.151 0.000 2.202 255 I HA -0.226 3.958 4.170 0.022 0.000 0.242 255 I C 2.224 178.197 176.117 -0.241 0.000 1.091 255 I CA 1.041 62.218 61.300 -0.206 0.000 1.368 255 I CB -0.067 37.703 38.000 -0.382 0.000 1.058 255 I HN -0.115 nan 8.210 nan 0.000 0.410 256 K N 1.018 121.260 120.400 -0.262 0.000 2.097 256 K HA -0.113 4.220 4.320 0.022 0.000 0.206 256 K C 2.247 178.781 176.600 -0.110 0.000 1.049 256 K CA 1.441 57.694 56.287 -0.058 0.000 0.933 256 K CB -0.286 32.274 32.500 0.099 0.000 0.717 256 K HN 0.298 nan 8.250 nan 0.000 0.442 257 A N 1.531 124.290 122.820 -0.101 0.000 1.877 257 A HA -0.144 4.190 4.320 0.022 0.000 0.216 257 A C 2.406 179.904 177.584 -0.144 0.000 1.186 257 A CA 1.936 53.903 52.037 -0.118 0.000 0.620 257 A CB -0.894 18.078 19.000 -0.046 0.000 0.822 257 A HN 0.325 nan 8.150 nan 0.000 0.443 258 A N -0.863 121.909 122.820 -0.081 0.000 1.902 258 A HA -0.142 4.191 4.320 0.022 0.000 0.217 258 A C 2.210 179.697 177.584 -0.162 0.000 1.181 258 A CA 2.048 54.034 52.037 -0.085 0.000 0.623 258 A CB -0.497 18.516 19.000 0.021 0.000 0.818 258 A HN 0.447 nan 8.150 nan 0.000 0.443 259 M N -0.607 118.840 119.600 -0.254 0.000 2.132 259 M HA -0.107 4.387 4.480 0.022 0.000 0.263 259 M C 2.126 178.278 176.300 -0.247 0.000 1.065 259 M CA 1.846 56.968 55.300 -0.297 0.000 1.122 259 M CB -1.113 31.094 32.600 -0.655 0.000 1.365 259 M HN 0.520 nan 8.290 nan 0.000 0.411 260 K N -0.178 119.923 120.400 -0.499 0.000 2.057 260 K HA -0.129 4.204 4.320 0.022 0.000 0.207 260 K C 1.901 178.313 176.600 -0.312 0.000 1.049 260 K CA 1.795 57.658 56.287 -0.707 0.000 0.931 260 K CB 0.047 31.975 32.500 -0.953 0.000 0.714 260 K HN 0.240 nan 8.250 nan 0.000 0.440 261 T N 0.657 115.073 114.554 -0.229 0.000 2.708 261 T HA -0.144 4.220 4.350 0.022 0.000 0.266 261 T C 1.827 176.467 174.700 -0.101 0.000 1.037 261 T CA 1.362 63.378 62.100 -0.140 0.000 1.146 261 T CB -0.310 68.489 68.868 -0.115 0.000 0.865 261 T HN 0.403 nan 8.240 nan 0.000 0.435 262 A N 1.959 124.720 122.820 -0.099 0.000 1.902 262 A HA -0.128 4.205 4.320 0.022 0.000 0.217 262 A C 2.579 180.143 177.584 -0.033 0.000 1.181 262 A CA 2.262 54.262 52.037 -0.062 0.000 0.623 262 A CB -0.939 18.025 19.000 -0.059 0.000 0.818 262 A HN 0.619 nan 8.150 nan 0.000 0.443 263 S N -0.095 115.589 115.700 -0.027 0.000 2.423 263 S HA -0.148 4.335 4.470 0.022 0.000 0.231 263 S C 1.492 176.101 174.600 0.014 0.000 1.014 263 S CA 1.380 59.595 58.200 0.025 0.000 0.965 263 S CB -0.366 62.889 63.200 0.092 0.000 0.785 263 S HN 0.715 nan 8.310 nan 0.000 0.495 264 E N 1.099 121.287 120.200 -0.021 0.000 2.250 264 E HA 0.196 4.559 4.350 0.022 0.000 0.192 264 E C 1.706 178.298 176.600 -0.014 0.000 0.986 264 E CA 0.457 56.848 56.400 -0.015 0.000 0.849 264 E CB -0.102 29.577 29.700 -0.036 0.000 0.797 264 E HN 0.638 nan 8.360 nan 0.000 0.482 265 G N 1.827 110.613 108.800 -0.024 0.000 3.380 265 G HA2 0.004 3.978 3.960 0.022 0.000 0.188 265 G HA3 0.004 3.978 3.960 0.022 0.000 0.188 265 G C -1.324 173.567 174.900 -0.014 0.000 1.892 265 G CA -0.205 44.882 45.100 -0.021 0.000 0.912 265 G HN -0.022 nan 8.290 nan 0.000 0.609 266 P HA -0.045 nan 4.420 nan 0.000 0.217 266 P C 1.283 178.577 177.300 -0.010 0.000 1.148 266 P CA 1.106 64.197 63.100 -0.015 0.000 0.828 266 P CB 0.116 31.804 31.700 -0.020 0.000 0.783 267 L N -0.895 120.324 121.223 -0.006 0.000 2.741 267 L HA 0.213 4.566 4.340 0.022 0.000 0.237 267 L C 1.350 178.232 176.870 0.020 0.000 1.178 267 L CA -0.371 54.473 54.840 0.006 0.000 0.973 267 L CB -0.390 41.675 42.059 0.010 0.000 1.255 267 L HN 0.019 nan 8.230 nan 0.000 0.498 268 Q N 0.713 120.522 119.800 0.016 0.000 2.263 268 Q HA 0.141 4.494 4.340 0.022 0.000 0.289 268 Q C 1.231 177.250 176.000 0.032 0.000 1.061 268 Q CA 1.192 57.012 55.803 0.028 0.000 0.927 268 Q CB 0.498 29.248 28.738 0.019 0.000 1.154 268 Q HN 0.438 nan 8.270 nan 0.000 0.378 269 G N 2.090 110.919 108.800 0.049 0.000 2.241 269 G HA2 -0.266 3.707 3.960 0.022 0.000 0.244 269 G HA3 -0.266 3.707 3.960 0.022 0.000 0.244 269 G C 0.414 175.346 174.900 0.052 0.000 0.998 269 G CA 0.277 45.407 45.100 0.049 0.000 0.621 269 G HN 0.546 nan 8.290 nan 0.000 0.519 270 V N -0.148 119.796 119.914 0.050 0.000 2.721 270 V HA 0.511 4.644 4.120 0.022 0.000 0.236 270 V C 0.937 177.076 176.094 0.075 0.000 1.116 270 V CA 1.344 63.674 62.300 0.051 0.000 1.148 270 V CB 0.360 32.200 31.823 0.028 0.000 0.886 270 V HN 0.422 nan 8.190 nan 0.000 0.490 271 L N 1.402 122.670 121.223 0.076 0.000 2.265 271 L HA 0.788 5.141 4.340 0.022 0.000 0.289 271 L C 0.257 177.209 176.870 0.138 0.000 1.033 271 L CA 0.144 55.046 54.840 0.103 0.000 0.814 271 L CB 0.612 42.721 42.059 0.083 0.000 1.203 271 L HN 0.163 nan 8.230 nan 0.000 0.423 272 G N 3.335 112.241 108.800 0.177 0.000 2.502 272 G HA2 0.400 4.373 3.960 0.022 0.000 0.305 272 G HA3 0.400 4.373 3.960 0.022 0.000 0.305 272 G C -1.983 173.108 174.900 0.318 0.000 1.190 272 G CA -0.319 44.913 45.100 0.220 0.000 0.933 272 G HN 0.628 nan 8.290 nan 0.000 0.503 273 Y N -0.622 119.790 120.300 0.187 0.000 2.470 273 Y HA 0.609 5.172 4.550 0.022 0.000 0.341 273 Y C -0.474 175.563 175.900 0.228 0.000 1.021 273 Y CA -0.694 57.546 58.100 0.234 0.000 1.025 273 Y CB 2.532 41.085 38.460 0.155 0.000 1.266 273 Y HN 0.764 nan 8.280 nan 0.000 0.448 274 T N 4.260 118.648 114.554 -0.276 0.000 2.923 274 T HA 0.357 4.720 4.350 0.022 0.000 0.311 274 T C -0.621 173.938 174.700 -0.235 0.000 1.183 274 T CA -0.440 61.594 62.100 -0.111 0.000 1.020 274 T CB 1.551 70.477 68.868 0.096 0.000 1.165 274 T HN 0.862 nan 8.240 nan 0.000 0.482 275 E N 1.556 121.723 120.200 -0.055 0.000 2.630 275 E HA 0.180 4.543 4.350 0.022 0.000 0.218 275 E C -0.684 175.932 176.600 0.027 0.000 0.977 275 E CA -0.365 56.034 56.400 -0.002 0.000 1.038 275 E CB 0.591 30.346 29.700 0.091 0.000 1.051 275 E HN 0.537 nan 8.360 nan 0.000 0.487 276 D N 1.033 121.444 120.400 0.019 0.000 2.354 276 D HA 0.063 4.717 4.640 0.022 0.000 0.247 276 D C -0.470 175.830 176.300 0.001 0.000 1.138 276 D CA -0.032 53.970 54.000 0.004 0.000 0.958 276 D CB 0.781 41.567 40.800 -0.023 0.000 1.144 276 D HN -0.098 nan 8.370 nan 0.000 0.458 277 D N 0.306 120.696 120.400 -0.017 0.000 2.713 277 D HA 0.160 4.813 4.640 0.022 0.000 0.229 277 D C -0.069 176.198 176.300 -0.054 0.000 1.136 277 D CA -0.247 53.744 54.000 -0.014 0.000 1.010 277 D CB 0.089 40.880 40.800 -0.015 0.000 1.084 277 D HN 0.090 nan 8.370 nan 0.000 0.495 278 V N -0.681 119.193 119.914 -0.066 0.000 3.003 278 V HA 0.610 4.743 4.120 0.022 0.000 0.305 278 V C 0.487 176.455 176.094 -0.211 0.000 1.078 278 V CA -0.749 61.426 62.300 -0.208 0.000 1.083 278 V CB 1.277 32.930 31.823 -0.284 0.000 1.039 278 V HN 0.127 nan 8.190 nan 0.000 0.481 279 V N 0.060 119.741 119.914 -0.388 0.000 3.102 279 V HA 0.636 4.769 4.120 0.022 0.000 0.312 279 V C 1.336 177.062 176.094 -0.614 0.000 1.135 279 V CA 0.051 62.145 62.300 -0.344 0.000 1.022 279 V CB 0.973 32.702 31.823 -0.156 0.000 1.056 279 V HN 1.386 nan 8.190 nan 0.000 0.436 280 S N 0.089 115.506 115.700 -0.470 0.000 2.389 280 S HA -0.262 4.221 4.470 0.022 0.000 0.231 280 S C 1.659 176.139 174.600 -0.199 0.000 1.052 280 S CA 2.236 60.261 58.200 -0.292 0.000 1.053 280 S CB -1.340 61.945 63.200 0.141 0.000 0.886 280 S HN 1.009 nan 8.310 nan 0.000 0.456 281 C N 2.078 121.258 119.300 -0.201 0.000 2.419 281 C HA -0.012 4.461 4.460 0.022 0.000 0.283 281 C C 2.153 176.971 174.990 -0.287 0.000 1.373 281 C CA 0.647 59.549 59.018 -0.194 0.000 1.781 281 C CB -1.515 26.128 27.740 -0.162 0.000 1.886 281 C HN 0.584 nan 8.230 nan 0.000 0.520 282 D N -0.036 120.077 120.400 -0.478 0.000 2.392 282 D HA -0.036 4.617 4.640 0.022 0.000 0.228 282 D C 1.020 176.816 176.300 -0.839 0.000 1.003 282 D CA 0.984 54.578 54.000 -0.677 0.000 0.917 282 D CB -0.138 40.127 40.800 -0.890 0.000 0.890 282 D HN 0.482 nan 8.370 nan 0.000 0.532 283 F N 0.014 119.819 119.950 -0.241 0.000 2.682 283 F HA 0.130 4.670 4.527 0.022 0.000 0.308 283 F C 0.907 176.644 175.800 -0.105 0.000 1.093 283 F CA -0.289 57.618 58.000 -0.154 0.000 1.244 283 F CB -0.059 38.855 39.000 -0.145 0.000 1.052 283 F HN -0.371 nan 8.300 nan 0.000 0.573 284 T N 0.627 115.160 114.554 -0.035 0.000 2.867 284 T HA 0.354 4.718 4.350 0.022 0.000 0.297 284 T C 1.220 175.823 174.700 -0.162 0.000 0.989 284 T CA 1.041 63.088 62.100 -0.087 0.000 1.159 284 T CB 0.353 69.120 68.868 -0.168 0.000 0.928 284 T HN 0.610 nan 8.240 nan 0.000 0.538 285 G N 3.005 111.610 108.800 -0.325 0.000 2.136 285 G HA2 -0.213 3.760 3.960 0.022 0.000 0.242 285 G HA3 -0.213 3.760 3.960 0.022 0.000 0.242 285 G C -0.086 174.670 174.900 -0.241 0.000 0.989 285 G CA -0.067 44.533 45.100 -0.834 0.000 0.682 285 G HN 0.794 nan 8.290 nan 0.000 0.522 286 D N -0.047 120.406 120.400 0.088 0.000 2.308 286 D HA 0.287 4.940 4.640 0.022 0.000 0.251 286 D C 1.409 177.954 176.300 0.408 0.000 1.127 286 D CA -0.561 53.597 54.000 0.263 0.000 0.876 286 D CB 0.501 41.494 40.800 0.321 0.000 1.176 286 D HN 0.012 nan 8.370 nan 0.000 0.446 287 N N 2.498 121.397 118.700 0.332 0.000 2.244 287 N HA -0.083 4.670 4.740 0.022 0.000 0.183 287 N C 0.174 175.790 175.510 0.176 0.000 1.016 287 N CA 0.685 53.880 53.050 0.242 0.000 0.866 287 N CB -0.001 38.580 38.487 0.157 0.000 0.980 287 N HN 0.363 nan 8.380 nan 0.000 0.430 288 R N 0.102 120.711 120.500 0.182 0.000 2.694 288 R HA 0.161 4.514 4.340 0.022 0.000 0.268 288 R C 1.451 177.849 176.300 0.163 0.000 1.061 288 R CA 0.042 56.232 56.100 0.150 0.000 1.133 288 R CB 0.300 30.690 30.300 0.150 0.000 1.020 288 R HN 0.003 nan 8.270 nan 0.000 0.475 289 S N -0.367 115.410 115.700 0.129 0.000 2.436 289 S HA -0.029 4.454 4.470 0.022 0.000 0.228 289 S C 0.489 175.170 174.600 0.134 0.000 1.014 289 S CA 0.706 58.987 58.200 0.134 0.000 0.950 289 S CB 0.196 63.447 63.200 0.086 0.000 0.784 289 S HN 0.576 nan 8.310 nan 0.000 0.504 290 S N 0.234 116.007 115.700 0.121 0.000 2.592 290 S HA 0.562 5.045 4.470 0.022 0.000 0.275 290 S C -1.822 172.853 174.600 0.124 0.000 1.169 290 S CA -0.779 57.488 58.200 0.111 0.000 0.958 290 S CB 0.396 63.636 63.200 0.067 0.000 1.095 290 S HN 0.092 nan 8.310 nan 0.000 0.471 291 I N 4.899 125.524 120.570 0.091 0.000 2.355 291 I HA 0.427 4.610 4.170 0.022 0.000 0.288 291 I C -0.376 175.844 176.117 0.172 0.000 0.999 291 I CA -0.403 60.960 61.300 0.106 0.000 1.163 291 I CB 1.128 39.086 38.000 -0.070 0.000 1.316 291 I HN 0.654 nan 8.210 nan 0.000 0.454 292 F N 5.949 125.943 119.950 0.073 0.000 2.502 292 F HA 0.162 4.702 4.527 0.022 0.000 0.371 292 F C 0.701 176.503 175.800 0.002 0.000 1.083 292 F CA -0.019 58.008 58.000 0.045 0.000 1.174 292 F CB 0.308 39.362 39.000 0.089 0.000 1.096 292 F HN 0.461 nan 8.300 nan 0.000 0.545 293 D N 5.911 126.068 120.400 -0.405 0.000 2.441 293 D HA 0.243 4.896 4.640 0.022 0.000 0.221 293 D C 0.832 176.840 176.300 -0.486 0.000 1.156 293 D CA 0.248 54.123 54.000 -0.209 0.000 0.896 293 D CB 1.405 42.254 40.800 0.081 0.000 1.028 293 D HN 0.737 nan 8.370 nan 0.000 0.509 294 A N 5.064 127.690 122.820 -0.324 0.000 1.865 294 A HA -0.207 4.126 4.320 0.022 0.000 0.217 294 A C 1.998 179.635 177.584 0.088 0.000 1.191 294 A CA 1.295 53.292 52.037 -0.065 0.000 0.623 294 A CB -0.182 18.813 19.000 -0.008 0.000 0.826 294 A HN 0.576 nan 8.150 nan 0.000 0.444 295 K N -0.525 119.895 120.400 0.034 0.000 2.211 295 K HA 0.006 4.339 4.320 0.022 0.000 0.203 295 K C 2.110 178.698 176.600 -0.021 0.000 1.050 295 K CA 0.905 57.215 56.287 0.037 0.000 0.945 295 K CB -0.251 32.270 32.500 0.034 0.000 0.732 295 K HN 0.460 nan 8.250 nan 0.000 0.451 296 A N 1.541 124.334 122.820 -0.045 0.000 2.066 296 A HA 0.034 4.367 4.320 0.022 0.000 0.218 296 A C 1.278 178.777 177.584 -0.142 0.000 1.157 296 A CA 0.877 52.868 52.037 -0.077 0.000 0.670 296 A CB -0.451 18.512 19.000 -0.062 0.000 0.804 296 A HN 0.305 nan 8.150 nan 0.000 0.453 297 G N -0.185 108.520 108.800 -0.158 0.000 2.539 297 G HA2 0.495 4.468 3.960 0.022 0.000 0.258 297 G HA3 0.495 4.468 3.960 0.022 0.000 0.258 297 G C -0.199 174.435 174.900 -0.444 0.000 1.202 297 G CA -0.115 44.864 45.100 -0.203 0.000 0.851 297 G HN 0.718 nan 8.290 nan 0.000 0.556 298 I N -1.698 118.653 120.570 -0.366 0.000 2.686 298 I HA 0.573 4.756 4.170 0.022 0.000 0.295 298 I C -0.843 175.107 176.117 -0.278 0.000 1.114 298 I CA -1.107 59.973 61.300 -0.367 0.000 1.038 298 I CB 2.501 40.375 38.000 -0.210 0.000 1.238 298 I HN 0.441 nan 8.210 nan 0.000 0.420 299 Q N 3.399 123.056 119.800 -0.238 0.000 2.331 299 Q HA 0.368 4.721 4.340 0.022 0.000 0.267 299 Q C -0.617 175.364 176.000 -0.033 0.000 1.006 299 Q CA -0.744 55.007 55.803 -0.086 0.000 0.818 299 Q CB 2.636 31.377 28.738 0.005 0.000 1.276 299 Q HN 0.875 nan 8.270 nan 0.000 0.450 300 L N 3.219 124.458 121.223 0.027 0.000 2.168 300 L HA 0.252 4.606 4.340 0.022 0.000 0.203 300 L C 0.064 176.997 176.870 0.104 0.000 1.078 300 L CA 1.385 56.280 54.840 0.092 0.000 0.780 300 L CB 0.373 42.564 42.059 0.221 0.000 0.939 300 L HN 0.711 nan 8.230 nan 0.000 0.451 301 S N -2.703 113.079 115.700 0.136 0.000 2.720 301 S HA 0.343 4.827 4.470 0.022 0.000 0.287 301 S C 0.380 175.035 174.600 0.092 0.000 1.168 301 S CA -0.768 57.494 58.200 0.104 0.000 0.832 301 S CB 1.094 64.358 63.200 0.106 0.000 1.166 301 S HN 0.083 nan 8.310 nan 0.000 0.493 302 K N 0.548 120.989 120.400 0.067 0.000 2.519 302 K HA -0.008 4.325 4.320 0.022 0.000 0.196 302 K C 0.875 177.507 176.600 0.053 0.000 1.041 302 K CA 1.527 57.844 56.287 0.050 0.000 0.954 302 K CB -0.422 32.104 32.500 0.043 0.000 0.774 302 K HN 0.829 nan 8.250 nan 0.000 0.480 303 T N -3.230 111.381 114.554 0.096 0.000 3.144 303 T HA 0.185 4.548 4.350 0.022 0.000 0.290 303 T C -0.421 174.417 174.700 0.230 0.000 0.966 303 T CA -0.581 61.592 62.100 0.120 0.000 0.907 303 T CB 0.019 68.950 68.868 0.106 0.000 1.152 303 T HN -0.063 nan 8.240 nan 0.000 0.532 304 F N 2.083 122.039 119.950 0.009 0.000 2.496 304 F HA 0.759 5.299 4.527 0.022 0.000 0.341 304 F C -1.065 174.743 175.800 0.015 0.000 1.134 304 F CA -1.794 56.214 58.000 0.013 0.000 0.968 304 F CB 1.794 40.800 39.000 0.010 0.000 1.205 304 F HN 0.057 nan 8.300 nan 0.000 0.436 305 V N 6.118 125.876 119.914 -0.260 0.000 3.049 305 V HA 0.555 4.688 4.120 0.022 0.000 0.309 305 V C -1.733 174.209 176.094 -0.253 0.000 1.148 305 V CA -0.777 61.405 62.300 -0.197 0.000 0.990 305 V CB 2.304 34.124 31.823 -0.005 0.000 1.039 305 V HN 0.722 nan 8.190 nan 0.000 0.430 306 K N 4.129 124.419 120.400 -0.183 0.000 2.307 306 K HA 0.758 5.091 4.320 0.022 0.000 0.263 306 K C -1.896 174.675 176.600 -0.049 0.000 0.973 306 K CA -0.450 55.746 56.287 -0.152 0.000 0.846 306 K CB 1.889 34.284 32.500 -0.176 0.000 1.100 306 K HN 0.588 nan 8.250 nan 0.000 0.438 307 V N 4.686 124.594 119.914 -0.010 0.000 2.715 307 V HA 0.477 4.610 4.120 0.022 0.000 0.310 307 V C -0.960 175.081 176.094 -0.089 0.000 1.054 307 V CA -0.734 61.592 62.300 0.043 0.000 0.928 307 V CB 2.136 34.095 31.823 0.227 0.000 1.007 307 V HN 0.585 nan 8.190 nan 0.000 0.437 308 V N 3.907 123.675 119.914 -0.243 0.000 2.540 308 V HA 0.669 4.802 4.120 0.022 0.000 0.302 308 V C -0.286 175.581 176.094 -0.378 0.000 1.035 308 V CA -0.290 61.816 62.300 -0.323 0.000 0.873 308 V CB 1.992 33.594 31.823 -0.368 0.000 0.992 308 V HN 0.829 nan 8.190 nan 0.000 0.428 309 S N 3.615 119.123 115.700 -0.321 0.000 2.619 309 S HA 0.648 5.131 4.470 0.022 0.000 0.280 309 S C -1.388 173.071 174.600 -0.235 0.000 1.150 309 S CA -0.576 57.504 58.200 -0.201 0.000 0.978 309 S CB 0.758 63.959 63.200 0.003 0.000 1.041 309 S HN 0.533 nan 8.310 nan 0.000 0.485 310 W N 3.706 124.911 121.300 -0.159 0.000 2.253 310 W HA 0.656 5.330 4.660 0.022 0.000 0.348 310 W C -0.283 176.211 176.519 -0.042 0.000 1.229 310 W CA -0.310 56.896 57.345 -0.232 0.000 1.335 310 W CB 0.526 29.491 29.460 -0.825 0.000 1.165 310 W HN 0.689 nan 8.180 nan 0.000 0.631 311 Y N -0.859 119.475 120.300 0.056 0.000 2.465 311 Y HA 0.269 4.831 4.550 0.021 0.000 0.323 311 Y C -1.344 174.623 175.900 0.112 0.000 1.191 311 Y CA -1.592 56.543 58.100 0.059 0.000 1.082 311 Y CB 0.704 39.197 38.460 0.054 0.000 1.334 311 Y HN 0.312 nan 8.280 nan 0.000 0.449 312 D N 3.291 123.796 120.400 0.175 0.000 2.277 312 D HA 0.190 4.843 4.640 0.022 0.000 0.249 312 D C 0.441 176.842 176.300 0.168 0.000 1.134 312 D CA 0.179 54.259 54.000 0.132 0.000 0.863 312 D CB 0.998 41.948 40.800 0.251 0.000 1.143 312 D HN 0.762 nan 8.370 nan 0.000 0.458 313 N N 3.638 122.351 118.700 0.022 0.000 2.019 313 N HA -0.260 4.493 4.740 0.022 0.000 0.198 313 N C 1.060 176.712 175.510 0.236 0.000 1.065 313 N CA 1.886 54.989 53.050 0.089 0.000 0.881 313 N CB -0.194 38.296 38.487 0.005 0.000 1.079 313 N HN 0.608 nan 8.380 nan 0.000 0.460 314 E N -0.618 119.723 120.200 0.237 0.000 2.400 314 E HA 0.107 4.470 4.350 0.022 0.000 0.195 314 E C 1.599 178.351 176.600 0.253 0.000 1.012 314 E CA -0.026 56.521 56.400 0.244 0.000 0.875 314 E CB -0.437 29.380 29.700 0.194 0.000 0.859 314 E HN 0.335 nan 8.360 nan 0.000 0.498 315 F N 1.543 121.544 119.950 0.084 0.000 2.128 315 F HA 0.060 4.601 4.527 0.022 0.000 0.295 315 F C 2.227 178.061 175.800 0.057 0.000 1.100 315 F CA 1.728 59.708 58.000 -0.033 0.000 1.260 315 F CB -0.321 38.598 39.000 -0.135 0.000 1.009 315 F HN 0.142 nan 8.300 nan 0.000 0.476 316 G N -1.508 107.466 108.800 0.291 0.000 2.408 316 G HA2 -0.327 3.646 3.960 0.022 0.000 0.217 316 G HA3 -0.327 3.646 3.960 0.022 0.000 0.217 316 G C 1.494 176.468 174.900 0.123 0.000 1.150 316 G CA 0.775 45.992 45.100 0.195 0.000 0.776 316 G HN 0.467 nan 8.290 nan 0.000 0.542 317 Y N 2.246 122.586 120.300 0.066 0.000 2.165 317 Y HA -0.163 4.400 4.550 0.021 0.000 0.286 317 Y C 3.070 178.955 175.900 -0.025 0.000 1.155 317 Y CA 1.752 59.877 58.100 0.040 0.000 1.164 317 Y CB -0.241 38.266 38.460 0.079 0.000 0.978 317 Y HN 0.226 nan 8.280 nan 0.000 0.513 318 S N -0.240 115.434 115.700 -0.042 0.000 2.382 318 S HA -0.255 4.228 4.470 0.022 0.000 0.228 318 S C 1.853 176.306 174.600 -0.244 0.000 1.027 318 S CA 1.452 59.547 58.200 -0.174 0.000 0.991 318 S CB -0.330 62.753 63.200 -0.194 0.000 0.823 318 S HN 0.482 nan 8.310 nan 0.000 0.469 319 Q N 0.756 120.401 119.800 -0.259 0.000 2.124 319 Q HA 0.043 4.396 4.340 0.022 0.000 0.202 319 Q C 2.224 178.122 176.000 -0.170 0.000 0.977 319 Q CA 1.062 56.738 55.803 -0.212 0.000 0.850 319 Q CB -0.001 28.631 28.738 -0.176 0.000 0.901 319 Q HN 0.145 nan 8.270 nan 0.000 0.429 320 R N -0.604 119.787 120.500 -0.182 0.000 2.115 320 R HA -0.049 4.304 4.340 0.022 0.000 0.230 320 R C 2.131 178.286 176.300 -0.242 0.000 1.111 320 R CA 0.745 56.732 56.100 -0.188 0.000 0.976 320 R CB -0.928 29.265 30.300 -0.179 0.000 0.870 320 R HN 0.207 nan 8.270 nan 0.000 0.445 321 V N 1.589 121.307 119.914 -0.327 0.000 2.261 321 V HA -0.233 3.900 4.120 0.022 0.000 0.246 321 V C 2.409 178.398 176.094 -0.175 0.000 1.047 321 V CA 1.497 63.633 62.300 -0.274 0.000 1.015 321 V CB -0.385 31.276 31.823 -0.270 0.000 0.642 321 V HN 0.109 nan 8.190 nan 0.000 0.446 322 I N 0.181 120.657 120.570 -0.157 0.000 2.179 322 I HA -0.213 3.971 4.170 0.022 0.000 0.242 322 I C 2.331 178.373 176.117 -0.124 0.000 1.088 322 I CA 1.682 62.905 61.300 -0.127 0.000 1.357 322 I CB -1.444 36.489 38.000 -0.111 0.000 1.051 322 I HN 0.340 nan 8.210 nan 0.000 0.409 323 D N 0.762 121.090 120.400 -0.121 0.000 2.133 323 D HA -0.198 4.456 4.640 0.022 0.000 0.195 323 D C 2.171 178.406 176.300 -0.108 0.000 0.997 323 D CA 1.042 54.981 54.000 -0.102 0.000 0.840 323 D CB -0.323 40.421 40.800 -0.092 0.000 0.947 323 D HN 0.216 nan 8.370 nan 0.000 0.452 324 L N 0.642 121.786 121.223 -0.131 0.000 2.046 324 L HA -0.070 4.283 4.340 0.022 0.000 0.208 324 L C 2.103 178.869 176.870 -0.173 0.000 1.077 324 L CA 1.334 56.083 54.840 -0.152 0.000 0.747 324 L CB -0.430 41.541 42.059 -0.146 0.000 0.896 324 L HN 0.013 nan 8.230 nan 0.000 0.432 325 I N -0.684 119.793 120.570 -0.155 0.000 2.361 325 I HA -0.293 3.890 4.170 0.022 0.000 0.251 325 I C 2.403 178.373 176.117 -0.246 0.000 1.133 325 I CA 1.214 62.406 61.300 -0.179 0.000 1.413 325 I CB -0.384 37.523 38.000 -0.154 0.000 1.073 325 I HN 0.289 nan 8.210 nan 0.000 0.424 326 K N -0.248 120.042 120.400 -0.183 0.000 2.057 326 K HA -0.230 4.104 4.320 0.022 0.000 0.206 326 K C 2.181 178.692 176.600 -0.148 0.000 1.050 326 K CA 1.457 57.644 56.287 -0.167 0.000 0.935 326 K CB -0.297 32.137 32.500 -0.110 0.000 0.715 326 K HN 0.309 nan 8.250 nan 0.000 0.439 327 H N 0.955 119.897 119.070 -0.214 0.000 2.353 327 H HA -0.029 4.540 4.556 0.022 0.000 0.300 327 H C 1.975 177.150 175.328 -0.255 0.000 1.090 327 H CA 1.868 57.790 56.048 -0.210 0.000 1.327 327 H CB 0.013 29.633 29.762 -0.236 0.000 1.383 327 H HN 0.047 nan 8.280 nan 0.000 0.508 328 M N 0.010 119.357 119.600 -0.422 0.000 2.065 328 M HA -0.230 4.263 4.480 0.022 0.000 0.259 328 M C 2.389 178.562 176.300 -0.211 0.000 1.069 328 M CA 2.070 57.079 55.300 -0.485 0.000 1.110 328 M CB -0.258 32.114 32.600 -0.380 0.000 1.328 328 M HN 0.433 nan 8.290 nan 0.000 0.405 329 Q N -0.135 119.494 119.800 -0.285 0.000 2.170 329 Q HA -0.208 4.145 4.340 0.022 0.000 0.203 329 Q C 2.014 177.917 176.000 -0.162 0.000 0.976 329 Q CA 1.288 56.930 55.803 -0.269 0.000 0.858 329 Q CB -0.255 28.209 28.738 -0.456 0.000 0.907 329 Q HN 0.471 nan 8.270 nan 0.000 0.433 330 K N 0.608 120.891 120.400 -0.194 0.000 2.001 330 K HA -0.126 4.207 4.320 0.022 0.000 0.208 330 K C 1.968 178.489 176.600 -0.133 0.000 1.048 330 K CA 1.202 57.396 56.287 -0.155 0.000 0.932 330 K CB 0.067 32.465 32.500 -0.170 0.000 0.715 330 K HN 0.005 nan 8.250 nan 0.000 0.437 331 V N 1.904 121.704 119.914 -0.189 0.000 2.515 331 V HA -0.201 3.933 4.120 0.022 0.000 0.250 331 V C 1.490 177.589 176.094 0.008 0.000 1.058 331 V CA 1.937 64.184 62.300 -0.087 0.000 1.064 331 V CB -0.464 31.331 31.823 -0.046 0.000 0.675 331 V HN 0.361 nan 8.190 nan 0.000 0.461 332 D N -0.189 120.240 120.400 0.048 0.000 2.224 332 D HA -0.062 4.591 4.640 0.022 0.000 0.205 332 D C 2.031 178.356 176.300 0.042 0.000 0.965 332 D CA 1.133 55.186 54.000 0.087 0.000 0.852 332 D CB 0.008 40.921 40.800 0.189 0.000 0.947 332 D HN 0.355 nan 8.370 nan 0.000 0.494 333 S N -0.353 115.353 115.700 0.009 0.000 2.582 333 S HA 0.453 4.936 4.470 0.022 0.000 0.234 333 S C 0.481 175.075 174.600 -0.010 0.000 0.961 333 S CA -0.413 57.787 58.200 0.001 0.000 0.953 333 S CB 0.667 63.860 63.200 -0.011 0.000 0.800 333 S HN 0.263 nan 8.310 nan 0.000 0.471 334 A N 0.000 122.812 122.820 -0.013 0.000 2.254 334 A HA 0.000 4.333 4.320 0.022 0.000 0.244 334 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 334 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486