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 1rxy_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.568 174.600 -0.053 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 4 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 5 D N 1.159 121.541 120.400 -0.030 0.000 2.347 5 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 5 D C 0.999 177.299 176.300 0.000 0.000 0.985 5 D CA 1.375 55.367 54.000 -0.012 0.000 0.879 5 D CB 0.338 41.138 40.800 -0.001 0.000 0.919 5 D HN 0.598 nan 8.370 nan 0.000 0.526 6 V N -2.989 116.920 119.914 -0.008 0.000 3.074 6 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 6 V C 0.781 176.879 176.094 0.007 0.000 1.117 6 V CA -1.025 61.291 62.300 0.026 0.000 1.014 6 V CB 1.667 33.510 31.823 0.033 0.000 1.057 6 V HN -0.163 nan 8.190 nan 0.000 0.438 7 F N 0.613 120.504 119.950 -0.098 0.000 2.206 7 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 7 F C 1.905 177.489 175.800 -0.360 0.000 1.090 7 F CA 2.356 60.217 58.000 -0.232 0.000 1.323 7 F CB 0.101 38.933 39.000 -0.281 0.000 1.028 7 F HN 0.829 nan 8.300 nan 0.000 0.492 8 H N -1.571 117.558 119.070 0.099 0.000 2.501 8 H HA 0.248 4.804 4.556 -0.001 0.000 0.281 8 H C 1.935 177.220 175.328 -0.072 0.000 0.988 8 H CA 0.808 56.874 56.048 0.030 0.000 1.232 8 H CB -0.115 29.657 29.762 0.018 0.000 1.455 8 H HN 0.082 nan 8.280 nan 0.000 0.501 9 L N -0.163 121.050 121.223 -0.018 0.000 2.395 9 L HA 0.154 4.493 4.340 -0.000 0.000 0.218 9 L C 1.146 178.068 176.870 0.088 0.000 1.130 9 L CA 0.724 55.573 54.840 0.015 0.000 0.826 9 L CB -0.197 41.839 42.059 -0.039 0.000 0.941 9 L HN 0.562 nan 8.230 nan 0.000 0.451 10 G N 1.105 109.865 108.800 -0.067 0.000 2.198 10 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 10 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 10 G C -0.109 174.806 174.900 0.025 0.000 1.042 10 G CA 0.016 45.056 45.100 -0.100 0.000 0.791 10 G HN 0.240 nan 8.290 nan 0.000 0.502 11 L N 0.232 121.461 121.223 0.010 0.000 2.333 11 L HA 0.824 5.164 4.340 -0.000 0.000 0.269 11 L C 0.875 177.745 176.870 0.001 0.000 1.010 11 L CA -0.536 54.315 54.840 0.019 0.000 0.818 11 L CB 2.226 44.304 42.059 0.031 0.000 1.306 11 L HN 0.348 nan 8.230 nan 0.000 0.430 12 T N -2.969 111.586 114.554 0.002 0.000 2.950 12 T HA 0.291 4.640 4.350 -0.000 0.000 0.288 12 T C 0.627 175.329 174.700 0.004 0.000 1.035 12 T CA -0.807 61.292 62.100 -0.001 0.000 1.028 12 T CB 2.091 70.956 68.868 -0.006 0.000 1.109 12 T HN 0.640 nan 8.240 nan 0.000 0.514 13 K N 0.290 120.692 120.400 0.004 0.000 2.148 13 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 13 K C 1.733 178.335 176.600 0.003 0.000 1.050 13 K CA 1.142 57.433 56.287 0.006 0.000 0.942 13 K CB -0.208 32.296 32.500 0.006 0.000 0.724 13 K HN 0.492 nan 8.250 nan 0.000 0.446 14 N N 1.721 120.421 118.700 0.000 0.000 2.205 14 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 14 N C 1.020 176.529 175.510 -0.002 0.000 1.015 14 N CA 1.201 54.250 53.050 -0.002 0.000 0.862 14 N CB -0.331 38.153 38.487 -0.004 0.000 0.986 14 N HN 0.265 nan 8.380 nan 0.000 0.429 15 D N 0.222 120.621 120.400 -0.001 0.000 2.182 15 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 15 D C 1.676 177.978 176.300 0.003 0.000 0.986 15 D CA 0.603 54.602 54.000 -0.001 0.000 0.847 15 D CB -0.021 40.780 40.800 0.002 0.000 0.942 15 D HN 0.183 nan 8.370 nan 0.000 0.467 16 L N 0.298 121.524 121.223 0.005 0.000 2.395 16 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 16 L C 0.860 177.731 176.870 0.001 0.000 1.130 16 L CA 0.620 55.464 54.840 0.005 0.000 0.826 16 L CB -0.346 41.714 42.059 0.002 0.000 0.941 16 L HN 0.011 nan 8.230 nan 0.000 0.451 17 Q N -0.380 119.420 119.800 0.000 0.000 2.457 17 Q HA -0.293 4.047 4.340 -0.000 0.000 0.283 17 Q C 1.104 177.102 176.000 -0.003 0.000 1.234 17 Q CA 0.414 56.217 55.803 -0.001 0.000 0.877 17 Q CB -2.104 26.635 28.738 0.001 0.000 1.250 17 Q HN 0.632 nan 8.270 nan 0.000 0.481 18 G N -2.008 106.790 108.800 -0.005 0.000 2.157 18 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.239 18 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.239 18 G C 0.262 175.153 174.900 -0.015 0.000 0.982 18 G CA 0.114 45.209 45.100 -0.008 0.000 0.650 18 G HN 1.104 nan 8.290 nan 0.000 0.527 19 A N 0.380 123.190 122.820 -0.017 0.000 2.531 19 A HA 0.603 4.923 4.320 -0.000 0.000 0.236 19 A C 1.468 179.023 177.584 -0.049 0.000 1.062 19 A CA 1.800 53.819 52.037 -0.030 0.000 0.760 19 A CB 0.248 19.232 19.000 -0.027 0.000 0.995 19 A HN 1.649 nan 8.150 nan 0.000 0.501 20 T N 0.056 114.569 114.554 -0.067 0.000 3.043 20 T HA 0.415 4.765 4.350 -0.000 0.000 0.272 20 T C 0.022 174.623 174.700 -0.165 0.000 0.990 20 T CA 0.027 62.068 62.100 -0.098 0.000 0.897 20 T CB -0.466 68.362 68.868 -0.067 0.000 1.111 20 T HN 0.531 nan 8.240 nan 0.000 0.529 21 L N 1.653 122.782 121.223 -0.158 0.000 2.385 21 L HA 0.872 5.211 4.340 -0.000 0.000 0.273 21 L C -1.285 175.469 176.870 -0.193 0.000 0.990 21 L CA -0.946 53.773 54.840 -0.202 0.000 0.821 21 L CB 1.865 43.852 42.059 -0.120 0.000 1.279 21 L HN 0.222 nan 8.230 nan 0.000 0.412 22 A N 5.598 128.253 122.820 -0.274 0.000 2.365 22 A HA 0.736 5.055 4.320 -0.000 0.000 0.318 22 A C -0.998 176.558 177.584 -0.047 0.000 1.091 22 A CA -0.568 51.384 52.037 -0.141 0.000 0.763 22 A CB 1.147 20.066 19.000 -0.136 0.000 1.248 22 A HN 0.672 nan 8.150 nan 0.000 0.442 23 I N 2.304 122.879 120.570 0.009 0.000 2.331 23 I HA 0.374 4.543 4.170 -0.000 0.000 0.292 23 I C -0.254 175.908 176.117 0.074 0.000 0.998 23 I CA -0.630 60.693 61.300 0.037 0.000 1.267 23 I CB 1.828 39.838 38.000 0.017 0.000 1.386 23 I HN 0.452 nan 8.210 nan 0.000 0.476 24 V N 5.623 125.596 119.914 0.098 0.000 2.276 24 V HA 0.499 4.619 4.120 -0.000 0.000 0.268 24 V C -2.498 173.642 176.094 0.076 0.000 1.032 24 V CA -1.789 60.580 62.300 0.115 0.000 0.810 24 V CB 0.238 32.164 31.823 0.172 0.000 1.060 24 V HN 0.467 nan 8.190 nan 0.000 0.446 25 P HA 0.341 nan 4.420 nan 0.000 0.277 25 P C 0.942 178.263 177.300 0.036 0.000 1.271 25 P CA 0.223 63.343 63.100 0.033 0.000 0.795 25 P CB 1.855 33.562 31.700 0.012 0.000 1.101 26 G N -0.641 108.169 108.800 0.016 0.000 2.459 26 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 26 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 26 G C 0.232 175.127 174.900 -0.009 0.000 1.155 26 G CA 0.413 45.516 45.100 0.006 0.000 0.811 26 G HN 0.520 nan 8.290 nan 0.000 0.534 27 D N 0.374 120.766 120.400 -0.014 0.000 2.280 27 D HA 0.281 4.921 4.640 -0.000 0.000 0.243 27 D C -1.209 175.084 176.300 -0.013 0.000 1.129 27 D CA -2.532 51.453 54.000 -0.025 0.000 0.848 27 D CB 2.148 42.929 40.800 -0.032 0.000 1.107 27 D HN -0.046 nan 8.370 nan 0.000 0.471 28 P HA -0.154 nan 4.420 nan 0.000 0.217 28 P C 0.806 178.114 177.300 0.014 0.000 1.148 28 P CA 0.878 63.989 63.100 0.018 0.000 0.828 28 P CB 0.387 32.093 31.700 0.010 0.000 0.783 29 D N -0.440 119.955 120.400 -0.009 0.000 2.310 29 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 29 D C 1.988 178.258 176.300 -0.051 0.000 0.965 29 D CA 0.618 54.605 54.000 -0.020 0.000 0.879 29 D CB -0.234 40.551 40.800 -0.024 0.000 0.921 29 D HN 0.081 nan 8.370 nan 0.000 0.510 30 R N -0.744 119.723 120.500 -0.055 0.000 2.280 30 R HA 0.110 4.450 4.340 -0.000 0.000 0.195 30 R C 1.428 177.655 176.300 -0.121 0.000 0.935 30 R CA 0.352 56.405 56.100 -0.079 0.000 1.033 30 R CB -0.107 30.161 30.300 -0.054 0.000 0.964 30 R HN -0.012 nan 8.270 nan 0.000 0.489 31 V N 1.409 121.250 119.914 -0.121 0.000 2.295 31 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 31 V C 2.326 178.142 176.094 -0.463 0.000 1.049 31 V CA 2.327 64.519 62.300 -0.181 0.000 1.024 31 V CB -0.558 31.235 31.823 -0.048 0.000 0.648 31 V HN 0.551 nan 8.190 nan 0.000 0.447 32 E N 0.281 120.104 120.200 -0.629 0.000 2.110 32 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 32 E C 2.231 178.484 176.600 -0.579 0.000 0.988 32 E CA 1.413 57.210 56.400 -1.006 0.000 0.804 32 E CB -0.074 29.195 29.700 -0.717 0.000 0.745 32 E HN 0.581 nan 8.360 nan 0.000 0.458 33 K N 0.070 120.272 120.400 -0.330 0.000 2.057 33 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 33 K C 2.169 178.660 176.600 -0.182 0.000 1.049 33 K CA 1.529 57.690 56.287 -0.210 0.000 0.931 33 K CB -0.111 32.305 32.500 -0.139 0.000 0.714 33 K HN 0.251 nan 8.250 nan 0.000 0.440 34 I N 0.767 121.226 120.570 -0.185 0.000 2.233 34 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 34 I C 2.501 178.537 176.117 -0.135 0.000 1.093 34 I CA 0.960 62.184 61.300 -0.127 0.000 1.380 34 I CB -0.367 37.576 38.000 -0.095 0.000 1.067 34 I HN 0.110 nan 8.210 nan 0.000 0.413 35 A N 0.842 123.535 122.820 -0.212 0.000 1.940 35 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 35 A C 2.468 179.979 177.584 -0.123 0.000 1.176 35 A CA 1.940 53.881 52.037 -0.159 0.000 0.631 35 A CB -0.860 17.993 19.000 -0.244 0.000 0.814 35 A HN 0.451 nan 8.150 nan 0.000 0.446 36 A N -0.602 122.106 122.820 -0.187 0.000 2.121 36 A HA 0.075 4.394 4.320 -0.000 0.000 0.218 36 A C 1.982 179.531 177.584 -0.059 0.000 1.154 36 A CA 1.145 53.114 52.037 -0.113 0.000 0.679 36 A CB -0.475 18.442 19.000 -0.138 0.000 0.795 36 A HN 0.491 nan 8.150 nan 0.000 0.458 37 L N -1.279 119.909 121.223 -0.059 0.000 2.291 37 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 37 L C 1.307 178.168 176.870 -0.016 0.000 1.120 37 L CA 0.367 55.188 54.840 -0.032 0.000 0.799 37 L CB -0.357 41.684 42.059 -0.030 0.000 0.925 37 L HN 0.465 nan 8.230 nan 0.000 0.446 38 M N -1.413 118.180 119.600 -0.012 0.000 2.705 38 M HA 0.252 4.731 4.480 -0.000 0.000 0.272 38 M C -0.502 175.808 176.300 0.017 0.000 1.172 38 M CA -0.760 54.542 55.300 0.004 0.000 0.901 38 M CB 0.825 33.430 32.600 0.008 0.000 1.516 38 M HN -0.178 nan 8.290 nan 0.000 0.530 39 D N 0.508 120.921 120.400 0.022 0.000 2.253 39 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 39 D C -0.309 176.018 176.300 0.045 0.000 1.049 39 D CA -0.024 53.993 54.000 0.029 0.000 0.929 39 D CB 1.041 41.853 40.800 0.020 0.000 1.176 39 D HN 0.345 nan 8.370 nan 0.000 0.437 40 K N -0.390 120.039 120.400 0.048 0.000 3.311 40 K HA -0.095 4.225 4.320 -0.000 0.000 0.270 40 K C -2.408 174.249 176.600 0.096 0.000 0.927 40 K CA 0.085 56.408 56.287 0.059 0.000 0.706 40 K CB -2.373 30.152 32.500 0.041 0.000 1.418 40 K HN 0.494 nan 8.250 nan 0.000 0.459 41 P HA 0.393 nan 4.420 nan 0.000 0.271 41 P C -0.353 177.118 177.300 0.285 0.000 1.216 41 P CA -0.203 63.060 63.100 0.272 0.000 0.771 41 P CB 1.180 33.065 31.700 0.307 0.000 0.864 42 V N 3.700 123.752 119.914 0.230 0.000 2.668 42 V HA 0.262 4.381 4.120 -0.000 0.000 0.304 42 V C 0.275 176.102 176.094 -0.445 0.000 1.071 42 V CA -0.864 61.380 62.300 -0.092 0.000 0.894 42 V CB 2.095 33.883 31.823 -0.058 0.000 1.008 42 V HN 0.482 nan 8.190 nan 0.000 0.425 43 K N 3.602 123.337 120.400 -1.108 0.000 2.339 43 K HA 0.432 4.752 4.320 -0.000 0.000 0.286 43 K C 0.369 176.617 176.600 -0.585 0.000 1.050 43 K CA -0.257 55.176 56.287 -1.423 0.000 0.956 43 K CB 0.795 32.396 32.500 -1.498 0.000 0.990 43 K HN 0.663 nan 8.250 nan 0.000 0.475 44 L N 2.705 123.705 121.223 -0.372 0.000 2.316 44 L HA 0.299 4.639 4.340 -0.000 0.000 0.207 44 L C 0.469 177.278 176.870 -0.101 0.000 1.070 44 L CA 0.090 54.834 54.840 -0.161 0.000 0.820 44 L CB 0.325 42.350 42.059 -0.056 0.000 0.992 44 L HN 0.742 nan 8.230 nan 0.000 0.466 45 A N -1.072 121.695 122.820 -0.088 0.000 2.590 45 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 45 A C -1.148 176.401 177.584 -0.058 0.000 1.046 45 A CA -0.301 51.714 52.037 -0.037 0.000 0.684 45 A CB 1.539 20.617 19.000 0.129 0.000 1.279 45 A HN -0.167 nan 8.150 nan 0.000 0.415 46 S N 1.049 116.608 115.700 -0.234 0.000 2.775 46 S HA 0.647 5.116 4.470 -0.000 0.000 0.277 46 S C -1.601 172.722 174.600 -0.461 0.000 1.156 46 S CA -0.452 57.634 58.200 -0.191 0.000 1.081 46 S CB 0.210 63.339 63.200 -0.118 0.000 1.054 46 S HN 0.695 nan 8.310 nan 0.000 0.482 47 H N 3.711 122.862 119.070 0.135 0.000 2.782 47 H HA 0.513 5.068 4.556 -0.000 0.000 0.347 47 H C 0.539 175.974 175.328 0.178 0.000 1.038 47 H CA -0.507 55.630 56.048 0.148 0.000 1.255 47 H CB 1.487 31.352 29.762 0.170 0.000 1.623 47 H HN 0.743 nan 8.280 nan 0.000 0.525 48 R N 0.489 121.102 120.500 0.188 0.000 3.815 48 R HA -0.236 4.104 4.340 -0.000 0.000 0.470 48 R C 1.246 177.489 176.300 -0.095 0.000 0.241 48 R CA 1.806 57.937 56.100 0.052 0.000 1.481 48 R CB -0.728 29.630 30.300 0.096 0.000 0.988 48 R HN 0.764 nan 8.270 nan 0.000 0.570 49 E N 2.006 121.981 120.200 -0.375 0.000 2.502 49 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 49 E C -0.024 176.352 176.600 -0.374 0.000 1.062 49 E CA 0.813 56.961 56.400 -0.420 0.000 0.867 49 E CB 0.035 29.433 29.700 -0.503 0.000 0.888 49 E HN 0.373 nan 8.360 nan 0.000 0.510 50 F N 1.853 121.855 119.950 0.087 0.000 2.334 50 F HA 0.294 4.820 4.527 -0.001 0.000 0.365 50 F C 0.234 176.099 175.800 0.108 0.000 1.124 50 F CA -0.594 57.468 58.000 0.104 0.000 1.166 50 F CB 1.366 40.446 39.000 0.134 0.000 1.355 50 F HN -0.316 nan 8.300 nan 0.000 0.532 51 T N 1.987 116.685 114.554 0.240 0.000 2.771 51 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 51 T C -0.123 174.734 174.700 0.262 0.000 0.982 51 T CA -0.495 61.733 62.100 0.213 0.000 0.978 51 T CB 1.285 70.266 68.868 0.188 0.000 0.930 51 T HN 0.389 nan 8.240 nan 0.000 0.447 52 T N 3.504 118.207 114.554 0.248 0.000 2.841 52 T HA 0.515 4.864 4.350 -0.000 0.000 0.285 52 T C -1.164 173.695 174.700 0.265 0.000 0.991 52 T CA -0.617 61.629 62.100 0.243 0.000 0.966 52 T CB 0.734 69.697 68.868 0.158 0.000 0.962 52 T HN 0.441 nan 8.240 nan 0.000 0.438 53 W N 1.766 123.088 121.300 0.036 0.000 2.799 53 W HA 0.702 5.361 4.660 -0.001 0.000 0.349 53 W C 0.199 176.728 176.519 0.018 0.000 1.100 53 W CA -1.165 56.193 57.345 0.022 0.000 1.174 53 W CB 1.204 30.674 29.460 0.016 0.000 1.427 53 W HN 0.437 nan 8.180 nan 0.000 0.547 54 R N 1.337 121.976 120.500 0.231 0.000 2.711 54 R HA 0.893 5.233 4.340 -0.000 0.000 0.284 54 R C -0.748 175.650 176.300 0.164 0.000 0.968 54 R CA -0.349 55.837 56.100 0.144 0.000 0.924 54 R CB 1.592 31.933 30.300 0.069 0.000 1.162 54 R HN 0.653 nan 8.270 nan 0.000 0.465 55 A N 2.103 124.988 122.820 0.109 0.000 2.535 55 A HA 0.473 4.792 4.320 -0.000 0.000 0.296 55 A C -1.640 175.973 177.584 0.049 0.000 1.248 55 A CA -0.709 51.382 52.037 0.089 0.000 0.686 55 A CB 1.679 20.732 19.000 0.088 0.000 1.315 55 A HN 0.743 nan 8.150 nan 0.000 0.460 56 E N -0.363 119.860 120.200 0.037 0.000 2.272 56 E HA 0.572 4.921 4.350 -0.000 0.000 0.269 56 E C -2.303 174.305 176.600 0.014 0.000 0.877 56 E CA -0.582 55.831 56.400 0.022 0.000 0.755 56 E CB 1.813 31.525 29.700 0.020 0.000 1.192 56 E HN 0.535 nan 8.360 nan 0.000 0.422 57 L N 4.498 125.725 121.223 0.007 0.000 2.376 57 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 57 L C -1.049 175.820 176.870 -0.001 0.000 0.987 57 L CA -0.081 54.759 54.840 0.001 0.000 0.828 57 L CB 1.402 43.459 42.059 -0.003 0.000 1.249 57 L HN 0.674 nan 8.230 nan 0.000 0.409 58 D N 4.646 125.045 120.400 -0.001 0.000 2.701 58 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 58 D C 1.128 177.428 176.300 -0.001 0.000 1.155 58 D CA 1.574 55.573 54.000 -0.002 0.000 0.649 58 D CB -0.964 39.834 40.800 -0.004 0.000 1.050 58 D HN 1.229 nan 8.370 nan 0.000 0.425 59 G N -1.790 107.011 108.800 0.002 0.000 2.159 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 59 G C 0.223 175.123 174.900 0.001 0.000 0.977 59 G CA 0.605 45.706 45.100 0.002 0.000 0.652 59 G HN 0.523 nan 8.290 nan 0.000 0.531 60 K N 1.046 121.446 120.400 -0.000 0.000 2.324 60 K HA 0.697 5.016 4.320 -0.000 0.000 0.253 60 K C -2.529 174.071 176.600 -0.001 0.000 0.932 60 K CA -1.312 54.973 56.287 -0.003 0.000 0.799 60 K CB 2.721 35.217 32.500 -0.008 0.000 1.154 60 K HN 0.226 nan 8.250 nan 0.000 0.425 61 P HA 0.279 nan 4.420 nan 0.000 0.271 61 P C -0.671 176.627 177.300 -0.003 0.000 1.216 61 P CA -0.237 62.865 63.100 0.004 0.000 0.771 61 P CB 0.723 32.425 31.700 0.003 0.000 0.864 62 V N 4.361 124.278 119.914 0.005 0.000 2.876 62 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 62 V C 0.200 176.305 176.094 0.018 0.000 1.085 62 V CA -0.836 61.462 62.300 -0.003 0.000 0.945 62 V CB 2.511 34.331 31.823 -0.005 0.000 1.017 62 V HN 0.404 nan 8.190 nan 0.000 0.428 63 I N 3.283 123.857 120.570 0.008 0.000 2.437 63 I HA 0.520 4.690 4.170 -0.000 0.000 0.298 63 I C -0.412 175.738 176.117 0.054 0.000 0.984 63 I CA -0.532 60.792 61.300 0.041 0.000 1.214 63 I CB 1.957 39.972 38.000 0.025 0.000 1.365 63 I HN 0.267 nan 8.210 nan 0.000 0.469 64 V N 5.157 125.132 119.914 0.101 0.000 2.407 64 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 64 V C -0.431 175.748 176.094 0.142 0.000 1.018 64 V CA -0.507 61.851 62.300 0.096 0.000 0.842 64 V CB 1.971 33.830 31.823 0.060 0.000 0.996 64 V HN 0.894 nan 8.190 nan 0.000 0.426 65 C N 5.222 124.603 119.300 0.136 0.000 2.481 65 C HA 0.724 5.184 4.460 -0.000 0.000 0.324 65 C C 0.552 175.646 174.990 0.172 0.000 1.170 65 C CA -0.380 58.742 59.018 0.173 0.000 1.361 65 C CB 1.051 28.895 27.740 0.174 0.000 1.977 65 C HN 1.032 nan 8.230 nan 0.000 0.459 66 S N 3.430 119.240 115.700 0.183 0.000 2.580 66 S HA 0.342 4.812 4.470 -0.000 0.000 0.274 66 S C 0.966 175.699 174.600 0.222 0.000 1.329 66 S CA 0.382 58.672 58.200 0.149 0.000 1.036 66 S CB 1.330 64.585 63.200 0.091 0.000 0.919 66 S HN 1.039 nan 8.310 nan 0.000 0.515 67 T N -0.717 113.926 114.554 0.148 0.000 3.037 67 T HA 0.492 4.842 4.350 -0.000 0.000 0.252 67 T C 1.237 175.958 174.700 0.036 0.000 1.073 67 T CA 0.284 62.488 62.100 0.173 0.000 1.091 67 T CB -1.032 67.899 68.868 0.105 0.000 0.935 67 T HN 1.903 nan 8.240 nan 0.000 0.488 68 G N 1.491 110.256 108.800 -0.058 0.000 2.796 68 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.226 68 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.226 68 G C -0.553 174.313 174.900 -0.058 0.000 1.381 68 G CA -0.464 44.568 45.100 -0.114 0.000 0.867 68 G HN 0.653 nan 8.290 nan 0.000 0.552 69 I N 2.131 122.660 120.570 -0.067 0.000 2.371 69 I HA 0.529 4.698 4.170 -0.000 0.000 0.290 69 I C 1.089 177.187 176.117 -0.032 0.000 1.028 69 I CA 1.127 62.400 61.300 -0.045 0.000 1.345 69 I CB 0.681 38.647 38.000 -0.057 0.000 1.407 69 I HN 1.963 nan 8.210 nan 0.000 0.501 70 G N 3.838 112.629 108.800 -0.015 0.000 2.629 70 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.686 70 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.686 70 G C 0.528 175.425 174.900 -0.006 0.000 1.232 70 G CA -0.491 44.603 45.100 -0.010 0.000 0.803 70 G HN 0.923 nan 8.290 nan 0.000 0.638 71 G N 0.467 109.262 108.800 -0.007 0.000 2.469 71 G HA2 0.013 3.972 3.960 -0.000 0.000 0.219 71 G HA3 0.013 3.972 3.960 -0.000 0.000 0.219 71 G C 0.145 175.041 174.900 -0.007 0.000 1.150 71 G CA 2.212 47.306 45.100 -0.009 0.000 0.763 71 G HN 0.694 nan 8.290 nan 0.000 0.561 72 P HA -0.105 nan 4.420 nan 0.000 0.215 72 P C 2.463 179.775 177.300 0.021 0.000 1.157 72 P CA 2.316 65.406 63.100 -0.017 0.000 0.868 72 P CB -0.213 31.469 31.700 -0.030 0.000 0.788 73 S N -2.028 113.697 115.700 0.042 0.000 2.387 73 S HA -0.110 4.359 4.470 -0.000 0.000 0.226 73 S C 1.946 176.664 174.600 0.197 0.000 1.026 73 S CA 1.689 59.974 58.200 0.142 0.000 0.972 73 S CB -1.968 61.257 63.200 0.041 0.000 0.814 73 S HN 0.072 nan 8.310 nan 0.000 0.477 74 T N 3.149 117.757 114.554 0.091 0.000 2.699 74 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 74 T C 2.328 177.023 174.700 -0.008 0.000 1.036 74 T CA 2.016 64.146 62.100 0.049 0.000 1.147 74 T CB -0.797 68.070 68.868 -0.003 0.000 0.862 74 T HN 0.805 nan 8.240 nan 0.000 0.446 75 S N 1.132 116.827 115.700 -0.009 0.000 2.402 75 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 75 S C 2.080 176.670 174.600 -0.017 0.000 1.021 75 S CA 0.751 58.941 58.200 -0.017 0.000 0.974 75 S CB -0.730 62.539 63.200 0.116 0.000 0.800 75 S HN 0.509 nan 8.310 nan 0.000 0.484 76 I N 2.226 122.782 120.570 -0.023 0.000 2.202 76 I HA -0.112 4.057 4.170 -0.000 0.000 0.242 76 I C 3.131 179.143 176.117 -0.174 0.000 1.091 76 I CA 1.131 62.363 61.300 -0.113 0.000 1.368 76 I CB -0.726 37.134 38.000 -0.232 0.000 1.058 76 I HN 0.427 nan 8.210 nan 0.000 0.410 77 A N 0.470 123.196 122.820 -0.157 0.000 1.883 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 77 A C 2.427 179.981 177.584 -0.049 0.000 1.186 77 A CA 1.933 53.887 52.037 -0.138 0.000 0.624 77 A CB -1.027 18.009 19.000 0.060 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.444 78 V N 0.106 119.950 119.914 -0.117 0.000 2.295 78 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 78 V C 2.620 178.618 176.094 -0.160 0.000 1.049 78 V CA 2.475 64.594 62.300 -0.301 0.000 1.024 78 V CB -0.782 30.671 31.823 -0.617 0.000 0.648 78 V HN 0.769 nan 8.190 nan 0.000 0.447 79 E N 0.886 121.023 120.200 -0.105 0.000 2.058 79 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 79 E C 2.094 178.712 176.600 0.030 0.000 0.997 79 E CA 2.063 58.453 56.400 -0.017 0.000 0.801 79 E CB -0.305 29.411 29.700 0.025 0.000 0.746 79 E HN 0.679 nan 8.360 nan 0.000 0.450 80 E N -0.177 120.031 120.200 0.015 0.000 2.106 80 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 80 E C 2.277 178.914 176.600 0.062 0.000 0.984 80 E CA 0.954 57.373 56.400 0.030 0.000 0.806 80 E CB -0.121 29.577 29.700 -0.004 0.000 0.750 80 E HN 0.315 nan 8.360 nan 0.000 0.458 81 L N 0.657 121.943 121.223 0.105 0.000 2.083 81 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 81 L C 2.597 179.580 176.870 0.188 0.000 1.083 81 L CA 0.965 55.905 54.840 0.166 0.000 0.752 81 L CB -0.454 41.776 42.059 0.285 0.000 0.899 81 L HN 0.135 nan 8.230 nan 0.000 0.433 82 A N -0.438 122.535 122.820 0.255 0.000 1.902 82 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 82 A C 2.211 179.860 177.584 0.107 0.000 1.181 82 A CA 1.563 53.726 52.037 0.210 0.000 0.623 82 A CB -0.506 18.606 19.000 0.187 0.000 0.818 82 A HN 0.474 nan 8.150 nan 0.000 0.443 83 Q N -0.709 119.141 119.800 0.083 0.000 2.234 83 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 83 Q C 1.555 177.583 176.000 0.046 0.000 0.980 83 Q CA 1.252 57.089 55.803 0.057 0.000 0.869 83 Q CB -0.268 28.500 28.738 0.051 0.000 0.912 83 Q HN 0.690 nan 8.270 nan 0.000 0.436 84 L N -1.676 119.577 121.223 0.049 0.000 2.592 84 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 84 L C 1.143 178.026 176.870 0.022 0.000 1.127 84 L CA 0.447 55.307 54.840 0.033 0.000 0.884 84 L CB 0.431 42.509 42.059 0.031 0.000 1.065 84 L HN 0.392 nan 8.230 nan 0.000 0.457 85 G N -0.266 108.550 108.800 0.027 0.000 2.205 85 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.180 85 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.180 85 G C 0.215 175.104 174.900 -0.018 0.000 1.004 85 G CA -0.704 44.401 45.100 0.009 0.000 0.670 85 G HN 0.044 nan 8.290 nan 0.000 0.496 86 I N 1.242 121.791 120.570 -0.035 0.000 2.618 86 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 86 I C 1.301 177.327 176.117 -0.151 0.000 1.146 86 I CA 0.255 61.447 61.300 -0.179 0.000 1.425 86 I CB 1.003 38.795 38.000 -0.347 0.000 1.383 86 I HN 0.084 nan 8.210 nan 0.000 0.562 87 R N 2.936 123.313 120.500 -0.205 0.000 2.469 87 R HA 0.199 4.539 4.340 -0.000 0.000 0.250 87 R C -0.178 176.069 176.300 -0.088 0.000 0.909 87 R CA 0.210 56.275 56.100 -0.060 0.000 1.050 87 R CB 0.522 30.812 30.300 -0.017 0.000 1.256 87 R HN 0.533 nan 8.270 nan 0.000 0.550 88 T N 1.098 115.466 114.554 -0.310 0.000 2.848 88 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 88 T C -0.996 173.440 174.700 -0.440 0.000 0.995 88 T CA -0.277 61.703 62.100 -0.199 0.000 0.970 88 T CB 1.352 70.151 68.868 -0.115 0.000 0.976 88 T HN -0.155 nan 8.240 nan 0.000 0.441 89 F N 2.666 122.613 119.950 -0.004 0.000 2.507 89 F HA 0.554 5.081 4.527 -0.001 0.000 0.328 89 F C -0.363 175.434 175.800 -0.005 0.000 1.136 89 F CA -1.011 56.987 58.000 -0.004 0.000 0.930 89 F CB 1.334 40.327 39.000 -0.012 0.000 1.166 89 F HN 0.204 nan 8.300 nan 0.000 0.436 90 L N 4.198 125.499 121.223 0.131 0.000 2.319 90 L HA 0.554 4.893 4.340 -0.000 0.000 0.281 90 L C -0.129 176.789 176.870 0.079 0.000 1.005 90 L CA -0.719 54.169 54.840 0.080 0.000 0.828 90 L CB 1.848 43.926 42.059 0.032 0.000 1.227 90 L HN 0.578 nan 8.230 nan 0.000 0.415 91 R N 3.954 124.495 120.500 0.068 0.000 2.297 91 R HA 0.533 4.873 4.340 -0.000 0.000 0.308 91 R C -0.940 175.379 176.300 0.033 0.000 1.029 91 R CA -0.414 55.717 56.100 0.052 0.000 0.929 91 R CB 1.212 31.536 30.300 0.040 0.000 1.046 91 R HN 0.528 nan 8.270 nan 0.000 0.461 92 I N 3.988 124.574 120.570 0.027 0.000 2.465 92 I HA 0.615 4.784 4.170 -0.000 0.000 0.291 92 I C -0.740 175.385 176.117 0.013 0.000 1.014 92 I CA -0.130 61.180 61.300 0.017 0.000 1.093 92 I CB 1.520 39.526 38.000 0.011 0.000 1.267 92 I HN 0.871 nan 8.210 nan 0.000 0.431 93 G N 4.724 113.531 108.800 0.011 0.000 2.866 93 G HA2 0.724 4.684 3.960 -0.000 0.000 0.289 93 G HA3 0.724 4.684 3.960 -0.000 0.000 0.289 93 G C -1.146 173.759 174.900 0.008 0.000 1.396 93 G CA -0.376 44.730 45.100 0.009 0.000 0.848 93 G HN 0.614 nan 8.290 nan 0.000 0.515 94 T N -2.742 111.818 114.554 0.010 0.000 2.930 94 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 94 T C -0.481 174.231 174.700 0.021 0.000 1.052 94 T CA -0.771 61.336 62.100 0.012 0.000 1.017 94 T CB 2.106 70.978 68.868 0.007 0.000 1.137 94 T HN 0.922 nan 8.240 nan 0.000 0.511 95 T N -0.774 113.791 114.554 0.019 0.000 2.830 95 T HA 0.631 4.980 4.350 -0.000 0.000 0.322 95 T C -0.895 173.814 174.700 0.015 0.000 1.501 95 T CA -0.414 61.699 62.100 0.023 0.000 1.036 95 T CB 1.334 70.209 68.868 0.011 0.000 1.379 95 T HN 1.175 nan 8.240 nan 0.000 0.493 96 G N 1.453 110.266 108.800 0.022 0.000 2.370 96 G HA2 0.657 4.617 3.960 -0.000 0.000 0.317 96 G HA3 0.657 4.617 3.960 -0.000 0.000 0.317 96 G C -0.019 174.880 174.900 -0.001 0.000 1.162 96 G CA -0.128 44.980 45.100 0.014 0.000 0.922 96 G HN 0.964 nan 8.290 nan 0.000 0.454 97 A N 2.221 125.018 122.820 -0.038 0.000 2.371 97 A HA 0.566 4.886 4.320 -0.000 0.000 0.257 97 A C 1.030 178.579 177.584 -0.059 0.000 1.089 97 A CA -0.507 51.480 52.037 -0.083 0.000 0.794 97 A CB 0.322 19.238 19.000 -0.141 0.000 1.029 97 A HN 1.299 nan 8.150 nan 0.000 0.488 98 I N -2.180 118.341 120.570 -0.082 0.000 4.009 98 I HA 0.280 4.449 4.170 -0.000 0.000 0.331 98 I C -0.353 175.739 176.117 -0.042 0.000 1.462 98 I CA -0.293 60.980 61.300 -0.045 0.000 1.117 98 I CB 0.214 38.177 38.000 -0.062 0.000 1.091 98 I HN 0.316 nan 8.210 nan 0.000 0.410 99 Q N 2.374 122.119 119.800 -0.091 0.000 2.312 99 Q HA 0.417 4.757 4.340 -0.000 0.000 0.263 99 Q C -1.938 174.007 176.000 -0.093 0.000 0.995 99 Q CA -2.023 53.739 55.803 -0.069 0.000 0.853 99 Q CB 2.208 30.867 28.738 -0.131 0.000 1.300 99 Q HN 0.009 nan 8.270 nan 0.000 0.448 100 P HA -0.164 nan 4.420 nan 0.000 0.220 100 P C 0.863 178.178 177.300 0.026 0.000 1.148 100 P CA 1.450 64.564 63.100 0.022 0.000 0.803 100 P CB 0.096 31.833 31.700 0.060 0.000 0.782 101 H N -1.070 117.997 119.070 -0.005 0.000 2.548 101 H HA 0.165 4.721 4.556 -0.000 0.000 0.268 101 H C 0.605 175.942 175.328 0.016 0.000 0.975 101 H CA -0.121 55.940 56.048 0.022 0.000 1.195 101 H CB -0.678 29.113 29.762 0.048 0.000 1.397 101 H HN 0.129 nan 8.280 nan 0.000 0.572 102 I N 2.880 123.130 120.570 -0.533 0.000 2.325 102 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 102 I C -0.307 175.689 176.117 -0.203 0.000 1.019 102 I CA -0.249 60.744 61.300 -0.511 0.000 1.302 102 I CB 0.812 38.369 38.000 -0.738 0.000 1.401 102 I HN 0.156 nan 8.210 nan 0.000 0.485 103 N N 4.437 123.093 118.700 -0.073 0.000 2.466 103 N HA 0.384 5.124 4.740 -0.000 0.000 0.294 103 N C -0.776 174.726 175.510 -0.012 0.000 1.129 103 N CA -0.870 52.169 53.050 -0.019 0.000 0.931 103 N CB 1.868 40.372 38.487 0.028 0.000 1.193 103 N HN 0.214 nan 8.380 nan 0.000 0.500 104 V N 1.314 121.225 119.914 -0.006 0.000 2.617 104 V HA 0.188 4.308 4.120 -0.000 0.000 0.304 104 V C 1.385 177.492 176.094 0.022 0.000 1.040 104 V CA 1.549 63.851 62.300 0.003 0.000 1.149 104 V CB 0.118 31.943 31.823 0.004 0.000 0.914 104 V HN 1.106 nan 8.190 nan 0.000 0.487 105 G N 3.784 112.601 108.800 0.029 0.000 2.259 105 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 105 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 105 G C -0.047 174.894 174.900 0.068 0.000 1.001 105 G CA -0.021 45.109 45.100 0.051 0.000 0.627 105 G HN 0.658 nan 8.290 nan 0.000 0.501 106 D N 0.229 120.669 120.400 0.067 0.000 2.360 106 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 106 D C 0.458 176.811 176.300 0.089 0.000 1.184 106 D CA 0.049 54.112 54.000 0.104 0.000 0.930 106 D CB 1.737 42.643 40.800 0.177 0.000 1.161 106 D HN 0.230 nan 8.370 nan 0.000 0.447 107 V N 1.526 121.506 119.914 0.109 0.000 2.513 107 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 107 V C -0.067 176.088 176.094 0.102 0.000 1.035 107 V CA -0.777 61.570 62.300 0.079 0.000 0.889 107 V CB 1.449 33.305 31.823 0.054 0.000 0.988 107 V HN 0.267 nan 8.190 nan 0.000 0.440 108 L N 5.037 126.297 121.223 0.062 0.000 2.313 108 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 108 L C -0.726 176.166 176.870 0.036 0.000 1.013 108 L CA -0.794 54.080 54.840 0.056 0.000 0.816 108 L CB 1.847 43.913 42.059 0.012 0.000 1.236 108 L HN 0.321 nan 8.230 nan 0.000 0.419 109 V N 1.756 121.693 119.914 0.038 0.000 2.384 109 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 109 V C 0.244 176.350 176.094 0.019 0.000 1.020 109 V CA -0.412 61.900 62.300 0.020 0.000 0.850 109 V CB 1.759 33.588 31.823 0.010 0.000 0.987 109 V HN 0.738 nan 8.190 nan 0.000 0.436 110 T N 3.371 117.932 114.554 0.011 0.000 2.743 110 T HA 0.201 4.551 4.350 -0.000 0.000 0.293 110 T C 1.344 176.051 174.700 0.012 0.000 0.945 110 T CA 0.210 62.313 62.100 0.006 0.000 1.030 110 T CB 1.209 70.076 68.868 -0.002 0.000 0.912 110 T HN 0.972 nan 8.240 nan 0.000 0.483 111 T N 0.843 115.407 114.554 0.016 0.000 2.896 111 T HA 0.449 4.798 4.350 -0.000 0.000 0.263 111 T C 0.737 175.450 174.700 0.021 0.000 1.050 111 T CA 0.326 62.441 62.100 0.027 0.000 1.140 111 T CB 0.144 69.033 68.868 0.034 0.000 0.877 111 T HN 0.753 nan 8.240 nan 0.000 0.457 112 A N -0.132 122.691 122.820 0.005 0.000 2.586 112 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 112 A C -1.072 176.497 177.584 -0.024 0.000 1.062 112 A CA -0.851 51.185 52.037 -0.002 0.000 0.666 112 A CB 1.206 20.203 19.000 -0.005 0.000 1.281 112 A HN 0.210 nan 8.150 nan 0.000 0.421 113 S N -0.324 115.359 115.700 -0.028 0.000 2.536 113 S HA 0.594 5.064 4.470 -0.000 0.000 0.298 113 S C -0.397 174.154 174.600 -0.082 0.000 1.083 113 S CA -0.559 57.605 58.200 -0.060 0.000 0.995 113 S CB 1.702 64.876 63.200 -0.043 0.000 1.058 113 S HN 0.945 nan 8.310 nan 0.000 0.488 114 V N 3.228 123.042 119.914 -0.167 0.000 2.479 114 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 114 V C 0.573 176.585 176.094 -0.135 0.000 1.031 114 V CA 0.069 62.231 62.300 -0.230 0.000 1.038 114 V CB -0.229 31.249 31.823 -0.574 0.000 0.981 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.392 125.866 120.500 -0.044 0.000 2.891 115 R HA 0.343 4.682 4.340 -0.000 0.000 0.248 115 R C 0.003 176.347 176.300 0.073 0.000 1.439 115 R CA -0.147 55.969 56.100 0.027 0.000 1.288 115 R CB 0.081 30.419 30.300 0.064 0.000 1.212 115 R HN 0.677 nan 8.270 nan 0.000 0.605 116 L N 2.120 123.392 121.223 0.081 0.000 2.912 116 L HA 0.154 4.493 4.340 -0.000 0.000 0.240 116 L C 0.186 177.146 176.870 0.149 0.000 1.262 116 L CA -0.255 54.699 54.840 0.190 0.000 1.058 116 L CB -0.628 41.587 42.059 0.260 0.000 1.383 116 L HN 0.503 nan 8.230 nan 0.000 0.512 117 D N -1.351 119.111 120.400 0.103 0.000 2.497 117 D HA 0.294 4.933 4.640 -0.000 0.000 0.243 117 D C 0.734 177.081 176.300 0.079 0.000 1.039 117 D CA -0.409 53.635 54.000 0.073 0.000 1.052 117 D CB 1.989 42.816 40.800 0.045 0.000 1.344 117 D HN -0.066 nan 8.370 nan 0.000 0.553 118 G N -0.845 107.986 108.800 0.051 0.000 2.608 118 G HA2 0.188 4.148 3.960 -0.000 0.000 0.210 118 G HA3 0.188 4.148 3.960 -0.000 0.000 0.210 118 G C 1.295 176.197 174.900 0.003 0.000 1.139 118 G CA 0.597 45.726 45.100 0.050 0.000 0.812 118 G HN 0.614 nan 8.290 nan 0.000 0.529 119 A N 1.662 124.443 122.820 -0.064 0.000 2.015 119 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 119 A C 2.664 180.331 177.584 0.139 0.000 1.163 119 A CA 2.207 54.166 52.037 -0.130 0.000 0.646 119 A CB -0.616 18.350 19.000 -0.056 0.000 0.806 119 A HN 0.659 nan 8.150 nan 0.000 0.448 120 S N 0.436 116.231 115.700 0.160 0.000 2.383 120 S HA -0.150 4.319 4.470 -0.000 0.000 0.229 120 S C 1.740 176.486 174.600 0.243 0.000 1.030 120 S CA 1.542 59.875 58.200 0.221 0.000 1.002 120 S CB -0.802 62.477 63.200 0.132 0.000 0.829 120 S HN 0.462 nan 8.310 nan 0.000 0.467 121 L N 0.835 122.179 121.223 0.203 0.000 2.275 121 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 121 L C 2.417 179.362 176.870 0.126 0.000 1.119 121 L CA 1.180 56.120 54.840 0.166 0.000 0.790 121 L CB -0.768 41.387 42.059 0.160 0.000 0.919 121 L HN 0.500 nan 8.230 nan 0.000 0.443 122 H N -1.727 117.278 119.070 -0.107 0.000 2.555 122 H HA 0.001 4.556 4.556 -0.000 0.000 0.269 122 H C 1.358 176.299 175.328 -0.646 0.000 0.988 122 H CA 0.578 56.415 56.048 -0.351 0.000 1.178 122 H CB 0.366 29.871 29.762 -0.429 0.000 1.373 122 H HN 0.345 nan 8.280 nan 0.000 0.588 123 F N -0.129 119.839 119.950 0.030 0.000 2.592 123 F HA 0.420 4.946 4.527 -0.001 0.000 0.280 123 F C 0.943 176.657 175.800 -0.143 0.000 1.083 123 F CA 0.070 58.030 58.000 -0.066 0.000 1.365 123 F CB 0.895 39.841 39.000 -0.091 0.000 1.100 123 F HN -0.041 nan 8.300 nan 0.000 0.633 124 A N 0.259 123.096 122.820 0.027 0.000 2.589 124 A HA 0.632 4.952 4.320 -0.000 0.000 0.296 124 A C -2.772 174.830 177.584 0.030 0.000 1.062 124 A CA -1.406 50.582 52.037 -0.080 0.000 0.686 124 A CB 0.616 19.382 19.000 -0.390 0.000 1.282 124 A HN -0.167 nan 8.150 nan 0.000 0.404 125 P HA 0.144 nan 4.420 nan 0.000 0.272 125 P C 0.883 178.261 177.300 0.130 0.000 1.240 125 P CA -0.341 62.807 63.100 0.080 0.000 0.791 125 P CB 0.659 32.401 31.700 0.070 0.000 0.978 126 L N 1.481 122.769 121.223 0.109 0.000 2.081 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 126 L C 2.321 179.268 176.870 0.128 0.000 1.080 126 L CA 1.923 56.834 54.840 0.117 0.000 0.754 126 L CB -1.301 40.813 42.059 0.093 0.000 0.893 126 L HN 0.475 nan 8.230 nan 0.000 0.433 127 E N -0.951 119.320 120.200 0.119 0.000 2.265 127 E HA -0.274 4.075 4.350 -0.000 0.000 0.196 127 E C 0.891 177.558 176.600 0.112 0.000 0.996 127 E CA 0.285 56.744 56.400 0.098 0.000 0.832 127 E CB -0.866 28.882 29.700 0.079 0.000 0.756 127 E HN 0.435 nan 8.360 nan 0.000 0.491 128 F N 4.215 124.186 119.950 0.036 0.000 2.495 128 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 128 F C -1.935 173.884 175.800 0.031 0.000 1.090 128 F CA -2.357 55.664 58.000 0.035 0.000 1.235 128 F CB 0.644 39.670 39.000 0.043 0.000 1.119 128 F HN -0.145 nan 8.300 nan 0.000 0.562 129 P HA 0.160 nan 4.420 nan 0.000 0.280 129 P C -1.280 176.060 177.300 0.067 0.000 1.244 129 P CA -0.442 62.587 63.100 -0.118 0.000 0.784 129 P CB 1.304 32.871 31.700 -0.222 0.000 0.913 130 A N 3.845 126.722 122.820 0.095 0.000 3.037 130 A HA 0.272 4.592 4.320 -0.000 0.000 0.272 130 A C 0.221 177.839 177.584 0.055 0.000 1.723 130 A CA -0.329 51.770 52.037 0.105 0.000 1.413 130 A CB -0.921 18.118 19.000 0.066 0.000 1.112 130 A HN 0.462 nan 8.150 nan 0.000 0.606 131 V N 1.909 121.860 119.914 0.061 0.000 2.472 131 V HA 0.697 4.817 4.120 -0.000 0.000 0.290 131 V C 0.632 176.760 176.094 0.056 0.000 1.037 131 V CA -0.208 62.113 62.300 0.036 0.000 0.908 131 V CB 1.393 33.215 31.823 -0.000 0.000 0.985 131 V HN 0.913 nan 8.190 nan 0.000 0.454 132 A N 4.236 127.086 122.820 0.050 0.000 2.332 132 A HA 0.391 4.710 4.320 -0.000 0.000 0.258 132 A C 0.049 177.682 177.584 0.081 0.000 1.087 132 A CA -0.241 51.830 52.037 0.057 0.000 0.802 132 A CB 0.167 19.192 19.000 0.042 0.000 1.042 132 A HN 1.021 nan 8.150 nan 0.000 0.489 133 D N 0.080 120.529 120.400 0.082 0.000 2.425 133 D HA 0.112 4.751 4.640 -0.000 0.000 0.247 133 D C 0.702 177.074 176.300 0.120 0.000 1.147 133 D CA 0.064 54.127 54.000 0.106 0.000 0.879 133 D CB 0.142 40.995 40.800 0.087 0.000 1.179 133 D HN 0.408 nan 8.370 nan 0.000 0.456 134 F N 2.986 122.947 119.950 0.018 0.000 2.134 134 F HA -0.118 4.408 4.527 -0.000 0.000 0.299 134 F C 1.814 177.621 175.800 0.012 0.000 1.097 134 F CA 1.374 59.381 58.000 0.012 0.000 1.264 134 F CB 0.139 39.144 39.000 0.009 0.000 1.001 134 F HN 0.531 nan 8.300 nan 0.000 0.479 135 E N -0.501 119.675 120.200 -0.038 0.000 2.110 135 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 135 E C 2.311 178.823 176.600 -0.145 0.000 0.988 135 E CA 1.457 57.773 56.400 -0.141 0.000 0.804 135 E CB -0.435 29.265 29.700 -0.001 0.000 0.745 135 E HN 0.463 nan 8.360 nan 0.000 0.458 136 C N 0.307 119.564 119.300 -0.072 0.000 2.446 136 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 136 C C 2.857 177.796 174.990 -0.084 0.000 1.275 136 C CA 0.948 59.934 59.018 -0.053 0.000 1.727 136 C CB -0.861 26.878 27.740 -0.002 0.000 2.010 136 C HN 0.493 nan 8.230 nan 0.000 0.486 137 T N 0.697 115.188 114.554 -0.104 0.000 2.746 137 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 137 T C 1.820 176.417 174.700 -0.171 0.000 1.039 137 T CA 2.166 64.202 62.100 -0.106 0.000 1.142 137 T CB -0.499 68.326 68.868 -0.071 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 1.960 116.325 114.554 -0.316 0.000 2.708 138 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 138 T C 2.389 176.980 174.700 -0.181 0.000 1.037 138 T CA 1.225 63.130 62.100 -0.325 0.000 1.146 138 T CB -0.538 68.002 68.868 -0.546 0.000 0.865 138 T HN 0.436 nan 8.240 nan 0.000 0.435 139 A N 0.956 123.686 122.820 -0.149 0.000 1.933 139 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 139 A C 2.287 179.830 177.584 -0.068 0.000 1.175 139 A CA 1.129 53.111 52.037 -0.092 0.000 0.628 139 A CB -0.764 18.193 19.000 -0.072 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.726 120.458 121.223 -0.064 0.000 2.056 140 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 140 L C 2.510 179.355 176.870 -0.042 0.000 1.078 140 L CA 0.926 55.741 54.840 -0.042 0.000 0.749 140 L CB -0.519 41.522 42.059 -0.030 0.000 0.901 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 V N -0.191 119.691 119.914 -0.054 0.000 2.343 141 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 141 V C 2.356 178.421 176.094 -0.047 0.000 1.051 141 V CA 1.829 64.100 62.300 -0.048 0.000 1.036 141 V CB -0.442 31.348 31.823 -0.054 0.000 0.654 141 V HN 0.443 nan 8.190 nan 0.000 0.451 142 E N -0.001 120.166 120.200 -0.056 0.000 2.106 142 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 142 E C 2.299 178.875 176.600 -0.041 0.000 0.984 142 E CA 1.197 57.568 56.400 -0.048 0.000 0.806 142 E CB -0.290 29.378 29.700 -0.053 0.000 0.750 142 E HN 0.607 nan 8.360 nan 0.000 0.458 143 A N 1.336 124.132 122.820 -0.040 0.000 1.898 143 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 143 A C 2.377 179.940 177.584 -0.035 0.000 1.181 143 A CA 1.464 53.481 52.037 -0.034 0.000 0.620 143 A CB -0.588 18.395 19.000 -0.028 0.000 0.819 143 A HN 0.291 nan 8.150 nan 0.000 0.442 144 A N 0.028 122.828 122.820 -0.033 0.000 1.883 144 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 144 A C 2.135 179.691 177.584 -0.046 0.000 1.186 144 A CA 2.164 54.179 52.037 -0.035 0.000 0.624 144 A CB -0.504 18.480 19.000 -0.026 0.000 0.822 144 A HN 0.556 nan 8.150 nan 0.000 0.444 145 K N 0.323 120.697 120.400 -0.043 0.000 2.097 145 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 145 K C 2.192 178.765 176.600 -0.045 0.000 1.049 145 K CA 1.688 57.949 56.287 -0.043 0.000 0.933 145 K CB -0.212 32.265 32.500 -0.038 0.000 0.717 145 K HN 0.607 nan 8.250 nan 0.000 0.442 146 S N 0.840 116.515 115.700 -0.043 0.000 2.442 146 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 146 S C 1.662 176.232 174.600 -0.051 0.000 1.007 146 S CA 1.101 59.276 58.200 -0.041 0.000 0.965 146 S CB -0.634 62.545 63.200 -0.035 0.000 0.773 146 S HN 0.545 nan 8.310 nan 0.000 0.504 147 I N -3.346 117.182 120.570 -0.069 0.000 3.974 147 I HA 0.612 4.782 4.170 -0.000 0.000 0.334 147 I C 1.068 177.114 176.117 -0.118 0.000 1.437 147 I CA -0.127 61.112 61.300 -0.101 0.000 1.113 147 I CB -0.191 37.725 38.000 -0.139 0.000 1.063 147 I HN 0.251 nan 8.210 nan 0.000 0.400 148 G N 1.945 110.694 108.800 -0.084 0.000 2.221 148 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.265 148 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.265 148 G C 0.355 175.207 174.900 -0.080 0.000 1.041 148 G CA 0.139 45.194 45.100 -0.074 0.000 0.807 148 G HN 0.962 nan 8.290 nan 0.000 0.502 149 A N -0.106 122.665 122.820 -0.082 0.000 2.388 149 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 149 A C 0.877 178.436 177.584 -0.041 0.000 1.095 149 A CA 0.709 52.709 52.037 -0.062 0.000 0.791 149 A CB 0.469 19.439 19.000 -0.049 0.000 1.029 149 A HN 0.790 nan 8.150 nan 0.000 0.489 150 T N 3.068 117.608 114.554 -0.023 0.000 2.769 150 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 150 T C 0.168 174.844 174.700 -0.041 0.000 0.931 150 T CA 0.644 62.720 62.100 -0.040 0.000 1.139 150 T CB -0.116 68.749 68.868 -0.005 0.000 0.881 150 T HN 0.639 nan 8.240 nan 0.000 0.532 151 T N 4.739 119.222 114.554 -0.119 0.000 2.856 151 T HA 0.407 4.757 4.350 -0.000 0.000 0.283 151 T C -0.550 174.017 174.700 -0.222 0.000 1.008 151 T CA -0.763 61.290 62.100 -0.078 0.000 0.997 151 T CB 0.926 69.766 68.868 -0.047 0.000 0.992 151 T HN 0.551 nan 8.240 nan 0.000 0.454 152 H N 0.808 119.884 119.070 0.010 0.000 2.538 152 H HA 0.598 5.154 4.556 -0.001 0.000 0.353 152 H C -1.080 174.257 175.328 0.014 0.000 1.109 152 H CA -0.666 55.395 56.048 0.023 0.000 1.192 152 H CB 2.032 31.806 29.762 0.020 0.000 1.555 152 H HN 0.258 nan 8.280 nan 0.000 0.518 153 V N 2.063 122.054 119.914 0.127 0.000 2.487 153 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 153 V C 0.420 176.556 176.094 0.071 0.000 1.028 153 V CA -0.287 62.056 62.300 0.072 0.000 0.860 153 V CB 1.406 33.253 31.823 0.041 0.000 0.991 153 V HN 1.115 nan 8.190 nan 0.000 0.427 154 G N 3.135 111.964 108.800 0.049 0.000 2.360 154 G HA2 0.397 4.357 3.960 -0.000 0.000 0.276 154 G HA3 0.397 4.357 3.960 -0.000 0.000 0.276 154 G C -1.511 173.396 174.900 0.010 0.000 1.256 154 G CA -0.402 44.720 45.100 0.037 0.000 0.890 154 G HN 0.522 nan 8.290 nan 0.000 0.486 155 V N 0.743 120.654 119.914 -0.004 0.000 2.567 155 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 155 V C 0.308 176.358 176.094 -0.073 0.000 1.049 155 V CA -0.101 62.177 62.300 -0.037 0.000 0.969 155 V CB 1.356 33.155 31.823 -0.039 0.000 0.995 155 V HN 0.776 nan 8.190 nan 0.000 0.471 156 T N 3.492 117.989 114.554 -0.096 0.000 2.856 156 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 156 T C -0.090 174.492 174.700 -0.197 0.000 1.008 156 T CA -0.287 61.736 62.100 -0.128 0.000 0.997 156 T CB 1.645 70.468 68.868 -0.075 0.000 0.992 156 T HN 0.914 nan 8.240 nan 0.000 0.454 157 A N 2.166 124.817 122.820 -0.283 0.000 2.276 157 A HA 0.637 4.957 4.320 -0.000 0.000 0.300 157 A C 0.287 177.818 177.584 -0.088 0.000 1.235 157 A CA -0.474 51.358 52.037 -0.342 0.000 0.867 157 A CB 0.462 19.066 19.000 -0.660 0.000 1.137 157 A HN 0.630 nan 8.150 nan 0.000 0.527 158 S N 2.052 117.713 115.700 -0.065 0.000 2.594 158 S HA 0.527 4.997 4.470 -0.000 0.000 0.322 158 S C -0.251 174.365 174.600 0.026 0.000 1.085 158 S CA -0.341 57.859 58.200 0.000 0.000 1.116 158 S CB 0.433 63.624 63.200 -0.016 0.000 0.979 158 S HN 0.957 nan 8.310 nan 0.000 0.465 159 S N 3.316 119.034 115.700 0.030 0.000 2.472 159 S HA 0.352 4.822 4.470 -0.000 0.000 0.303 159 S C 0.460 175.046 174.600 -0.024 0.000 1.099 159 S CA -0.623 57.575 58.200 -0.004 0.000 1.077 159 S CB 1.121 64.264 63.200 -0.095 0.000 1.031 159 S HN 0.717 nan 8.310 nan 0.000 0.487 160 D N 2.178 122.569 120.400 -0.015 0.000 2.350 160 D HA 0.062 4.702 4.640 -0.000 0.000 0.216 160 D C 0.834 177.116 176.300 -0.030 0.000 0.968 160 D CA 0.947 54.940 54.000 -0.012 0.000 0.894 160 D CB 0.113 40.920 40.800 0.011 0.000 0.909 160 D HN 0.713 nan 8.370 nan 0.000 0.520 161 T N -3.804 110.702 114.554 -0.080 0.000 2.907 161 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 161 T C 0.543 175.182 174.700 -0.101 0.000 1.043 161 T CA -0.904 61.157 62.100 -0.064 0.000 1.003 161 T CB 1.364 70.183 68.868 -0.083 0.000 1.084 161 T HN -0.129 nan 8.240 nan 0.000 0.483 162 F N 0.382 120.198 119.950 -0.224 0.000 2.335 162 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 162 F C 0.884 176.374 175.800 -0.518 0.000 1.091 162 F CA 0.749 58.506 58.000 -0.404 0.000 1.399 162 F CB -0.085 38.610 39.000 -0.509 0.000 1.067 162 F HN 0.677 nan 8.300 nan 0.000 0.520 163 Y N 0.550 120.791 120.300 -0.100 0.000 2.414 163 Y HA 0.173 4.722 4.550 -0.001 0.000 0.248 163 Y C -0.440 175.285 175.900 -0.292 0.000 1.054 163 Y CA 0.304 58.303 58.100 -0.167 0.000 1.156 163 Y CB -1.990 36.461 38.460 -0.014 0.000 1.051 163 Y HN -0.234 nan 8.280 nan 0.000 0.485 164 P HA -0.087 nan 4.420 nan 0.000 0.217 164 P C 1.491 178.521 177.300 -0.449 0.000 1.150 164 P CA 2.190 65.147 63.100 -0.239 0.000 0.832 164 P CB -0.225 31.390 31.700 -0.142 0.000 0.787 165 G N -0.046 108.390 108.800 -0.606 0.000 2.509 165 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 165 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 165 G C 1.339 175.849 174.900 -0.650 0.000 1.124 165 G CA 0.267 44.804 45.100 -0.938 0.000 0.776 165 G HN 0.383 nan 8.290 nan 0.000 0.547 166 Q N -0.533 118.847 119.800 -0.699 0.000 2.188 166 Q HA 0.207 4.547 4.340 -0.000 0.000 0.212 166 Q C -0.014 175.659 176.000 -0.544 0.000 0.846 166 Q CA -0.286 54.869 55.803 -1.080 0.000 0.989 166 Q CB 0.473 28.493 28.738 -1.197 0.000 1.114 166 Q HN 0.554 nan 8.270 nan 0.000 0.488 167 E N 1.701 121.701 120.200 -0.334 0.000 2.297 167 E HA -0.227 4.123 4.350 -0.000 0.000 0.228 167 E C -0.933 175.489 176.600 -0.296 0.000 1.213 167 E CA 0.176 56.427 56.400 -0.247 0.000 0.712 167 E CB -0.348 29.360 29.700 0.013 0.000 1.202 167 E HN 0.351 nan 8.360 nan 0.000 0.376 168 R N 0.112 120.414 120.500 -0.330 0.000 2.297 168 R HA 0.227 4.567 4.340 -0.000 0.000 0.308 168 R C 0.229 176.383 176.300 -0.243 0.000 1.029 168 R CA -0.196 55.801 56.100 -0.171 0.000 0.929 168 R CB 0.521 30.787 30.300 -0.057 0.000 1.046 168 R HN 0.194 nan 8.270 nan 0.000 0.461 169 Y N 0.029 120.357 120.300 0.047 0.000 2.442 169 Y HA 0.003 4.552 4.550 -0.000 0.000 0.250 169 Y C 0.612 176.533 175.900 0.035 0.000 1.113 169 Y CA -0.347 57.775 58.100 0.036 0.000 1.273 169 Y CB 0.516 38.989 38.460 0.023 0.000 1.138 169 Y HN 0.545 nan 8.280 nan 0.000 0.522 170 D N 1.352 121.856 120.400 0.174 0.000 2.688 170 D HA 0.058 4.698 4.640 -0.000 0.000 0.228 170 D C 0.208 176.551 176.300 0.072 0.000 1.116 170 D CA 0.227 54.301 54.000 0.123 0.000 1.023 170 D CB -0.475 40.403 40.800 0.130 0.000 1.100 170 D HN 0.236 nan 8.370 nan 0.000 0.487 171 T N -3.740 110.830 114.554 0.027 0.000 2.831 171 T HA 0.230 4.580 4.350 -0.000 0.000 0.287 171 T C 0.867 175.569 174.700 0.002 0.000 1.070 171 T CA -0.987 61.081 62.100 -0.054 0.000 1.010 171 T CB 0.970 69.784 68.868 -0.091 0.000 1.264 171 T HN 0.102 nan 8.240 nan 0.000 0.532 172 Y N 1.423 121.655 120.300 -0.113 0.000 2.114 172 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 172 Y C 2.740 178.619 175.900 -0.035 0.000 1.165 172 Y CA 2.708 60.767 58.100 -0.070 0.000 1.148 172 Y CB -0.229 38.183 38.460 -0.081 0.000 0.972 172 Y HN 0.755 nan 8.280 nan 0.000 0.504 173 S N -1.264 114.349 115.700 -0.144 0.000 2.458 173 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 173 S C 1.800 176.345 174.600 -0.092 0.000 1.019 173 S CA 0.568 58.653 58.200 -0.192 0.000 0.937 173 S CB -0.190 62.981 63.200 -0.049 0.000 0.788 173 S HN 0.974 nan 8.310 nan 0.000 0.511 174 G N 2.220 111.009 108.800 -0.018 0.000 2.155 174 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 174 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 174 G C 0.043 175.039 174.900 0.160 0.000 0.983 174 G CA 0.455 45.594 45.100 0.065 0.000 0.676 174 G HN 1.002 nan 8.290 nan 0.000 0.528 175 R N -1.668 118.899 120.500 0.112 0.000 2.888 175 R HA 0.853 5.192 4.340 -0.000 0.000 0.264 175 R C -1.321 175.016 176.300 0.061 0.000 1.045 175 R CA -0.976 55.221 56.100 0.162 0.000 0.962 175 R CB 1.986 32.352 30.300 0.109 0.000 1.210 175 R HN 0.301 nan 8.270 nan 0.000 0.479 176 V N 1.403 121.373 119.914 0.094 0.000 2.709 176 V HA 0.249 4.369 4.120 -0.000 0.000 0.308 176 V C -0.030 176.136 176.094 0.119 0.000 1.062 176 V CA -1.048 61.264 62.300 0.020 0.000 0.901 176 V CB 1.939 33.678 31.823 -0.139 0.000 1.003 176 V HN 0.641 nan 8.190 nan 0.000 0.425 177 V N 5.499 125.498 119.914 0.142 0.000 2.901 177 V HA 0.050 4.170 4.120 -0.000 0.000 0.307 177 V C 1.836 178.038 176.094 0.181 0.000 1.084 177 V CA 0.773 63.172 62.300 0.165 0.000 1.184 177 V CB 0.914 32.854 31.823 0.195 0.000 0.941 177 V HN 0.965 nan 8.190 nan 0.000 0.493 178 R N 3.041 123.620 120.500 0.132 0.000 2.113 178 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 178 R C 2.005 178.358 176.300 0.088 0.000 1.142 178 R CA 2.753 58.913 56.100 0.099 0.000 0.953 178 R CB -0.520 29.823 30.300 0.072 0.000 0.860 178 R HN 0.988 nan 8.270 nan 0.000 0.438 179 H N -1.311 117.740 119.070 -0.031 0.000 2.491 179 H HA -0.076 4.479 4.556 -0.001 0.000 0.290 179 H C 1.098 176.254 175.328 -0.286 0.000 1.050 179 H CA 1.787 57.731 56.048 -0.174 0.000 1.309 179 H CB 0.028 29.640 29.762 -0.251 0.000 1.392 179 H HN 0.246 nan 8.280 nan 0.000 0.554 180 F N 0.168 120.190 119.950 0.121 0.000 2.749 180 F HA 0.200 4.727 4.527 -0.000 0.000 0.300 180 F C 0.775 176.587 175.800 0.019 0.000 1.103 180 F CA -0.227 57.813 58.000 0.066 0.000 1.342 180 F CB 0.362 39.423 39.000 0.101 0.000 1.098 180 F HN -0.153 nan 8.300 nan 0.000 0.586 181 K N 0.691 121.188 120.400 0.161 0.000 2.416 181 K HA 0.246 4.566 4.320 -0.000 0.000 0.283 181 K C 1.118 177.753 176.600 0.057 0.000 1.037 181 K CA 0.822 57.197 56.287 0.147 0.000 0.995 181 K CB 0.374 32.953 32.500 0.132 0.000 0.938 181 K HN 0.340 nan 8.250 nan 0.000 0.475 182 G N 1.686 110.531 108.800 0.075 0.000 2.179 182 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 182 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 182 G C 0.995 175.838 174.900 -0.094 0.000 0.977 182 G CA 0.797 45.893 45.100 -0.007 0.000 0.641 182 G HN 0.678 nan 8.290 nan 0.000 0.533 183 S N -0.459 115.193 115.700 -0.081 0.000 2.383 183 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 183 S C 2.280 176.687 174.600 -0.322 0.000 1.026 183 S CA 1.676 59.704 58.200 -0.286 0.000 0.981 183 S CB -0.301 62.886 63.200 -0.022 0.000 0.818 183 S HN 0.674 nan 8.310 nan 0.000 0.472 184 M N 1.532 121.170 119.600 0.063 0.000 2.108 184 M HA -0.129 4.350 4.480 -0.000 0.000 0.261 184 M C 2.159 178.488 176.300 0.048 0.000 1.066 184 M CA 1.841 57.265 55.300 0.205 0.000 1.107 184 M CB -0.306 32.474 32.600 0.300 0.000 1.356 184 M HN 0.379 nan 8.290 nan 0.000 0.406 185 E N -0.270 119.924 120.200 -0.010 0.000 2.150 185 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 185 E C 1.932 178.484 176.600 -0.080 0.000 0.985 185 E CA 0.975 57.360 56.400 -0.025 0.000 0.814 185 E CB -0.090 29.598 29.700 -0.020 0.000 0.752 185 E HN 0.588 nan 8.360 nan 0.000 0.466 186 E N 0.143 120.215 120.200 -0.213 0.000 2.047 186 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 186 E C 1.888 178.396 176.600 -0.153 0.000 0.987 186 E CA 0.941 57.173 56.400 -0.280 0.000 0.799 186 E CB -0.285 29.094 29.700 -0.535 0.000 0.752 186 E HN 0.466 nan 8.360 nan 0.000 0.449 187 W N 1.712 123.007 121.300 -0.010 0.000 2.363 187 W HA -0.161 4.498 4.660 -0.000 0.000 0.296 187 W C 2.558 179.044 176.519 -0.055 0.000 1.212 187 W CA 0.288 57.606 57.345 -0.045 0.000 1.260 187 W CB -0.295 29.103 29.460 -0.103 0.000 1.131 187 W HN 0.146 nan 8.180 nan 0.000 0.530 188 Q N 0.464 120.352 119.800 0.147 0.000 2.061 188 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 188 Q C 2.500 178.540 176.000 0.066 0.000 0.984 188 Q CA 1.840 57.691 55.803 0.079 0.000 0.846 188 Q CB -0.651 28.119 28.738 0.052 0.000 0.902 188 Q HN 0.341 nan 8.270 nan 0.000 0.421 189 A N 0.476 123.324 122.820 0.046 0.000 2.019 189 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 189 A C 1.809 179.422 177.584 0.048 0.000 1.164 189 A CA 1.133 53.189 52.037 0.032 0.000 0.644 189 A CB -0.308 18.694 19.000 0.003 0.000 0.805 189 A HN 0.307 nan 8.150 nan 0.000 0.449 190 M N -1.207 118.442 119.600 0.082 0.000 2.494 190 M HA 0.200 4.680 4.480 -0.000 0.000 0.232 190 M C 1.271 177.622 176.300 0.085 0.000 1.137 190 M CA 0.696 56.053 55.300 0.096 0.000 1.012 190 M CB 0.296 32.994 32.600 0.163 0.000 1.567 190 M HN 0.587 nan 8.290 nan 0.000 0.486 191 G N 0.541 109.387 108.800 0.076 0.000 2.157 191 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.248 191 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.248 191 G C 0.101 175.032 174.900 0.052 0.000 0.979 191 G CA -0.194 44.946 45.100 0.066 0.000 0.650 191 G HN 0.316 nan 8.290 nan 0.000 0.529 192 V N 1.815 121.756 119.914 0.044 0.000 2.599 192 V HA 0.185 4.304 4.120 -0.000 0.000 0.300 192 V C 1.858 177.917 176.094 -0.058 0.000 1.034 192 V CA 1.236 63.520 62.300 -0.026 0.000 1.115 192 V CB 1.165 32.951 31.823 -0.063 0.000 0.934 192 V HN 0.403 nan 8.190 nan 0.000 0.485 193 M N 3.150 122.699 119.600 -0.085 0.000 2.287 193 M HA 0.121 4.601 4.480 -0.000 0.000 0.266 193 M C 0.637 176.850 176.300 -0.146 0.000 1.079 193 M CA 0.946 56.183 55.300 -0.106 0.000 1.146 193 M CB 0.004 32.548 32.600 -0.092 0.000 1.374 193 M HN 0.956 nan 8.290 nan 0.000 0.435 194 N N -1.461 117.133 118.700 -0.176 0.000 3.185 194 N HA 0.152 4.892 4.740 -0.000 0.000 0.238 194 N C -2.019 173.363 175.510 -0.214 0.000 1.451 194 N CA -0.675 52.279 53.050 -0.160 0.000 0.888 194 N CB 1.131 39.568 38.487 -0.085 0.000 1.413 194 N HN 0.001 nan 8.380 nan 0.000 0.511 195 Y N -0.299 119.957 120.300 -0.072 0.000 2.387 195 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 195 Y C 0.399 176.254 175.900 -0.075 0.000 1.067 195 Y CA -0.258 57.788 58.100 -0.089 0.000 1.114 195 Y CB 1.679 40.073 38.460 -0.109 0.000 1.208 195 Y HN 0.793 nan 8.280 nan 0.000 0.458 196 E N 0.190 120.458 120.200 0.114 0.000 2.408 196 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 196 E C -1.021 175.603 176.600 0.040 0.000 1.025 196 E CA -0.778 55.658 56.400 0.060 0.000 0.881 196 E CB 1.055 30.777 29.700 0.036 0.000 1.660 196 E HN 0.523 nan 8.360 nan 0.000 0.458 197 M N -0.591 119.025 119.600 0.027 0.000 2.289 197 M HA 0.345 4.825 4.480 -0.000 0.000 0.335 197 M C -0.116 176.188 176.300 0.007 0.000 0.961 197 M CA 0.219 55.528 55.300 0.015 0.000 1.018 197 M CB 0.673 33.285 32.600 0.020 0.000 1.678 197 M HN 0.513 nan 8.290 nan 0.000 0.589 198 E N -0.636 119.567 120.200 0.005 0.000 2.568 198 E HA 0.069 4.419 4.350 -0.000 0.000 0.220 198 E C 1.781 178.373 176.600 -0.013 0.000 0.869 198 E CA 0.477 56.874 56.400 -0.004 0.000 1.268 198 E CB 0.460 30.159 29.700 -0.002 0.000 1.252 198 E HN 0.304 nan 8.360 nan 0.000 0.606 199 S N 0.658 116.353 115.700 -0.009 0.000 2.406 199 S HA -0.025 4.444 4.470 -0.000 0.000 0.228 199 S C 2.201 176.791 174.600 -0.016 0.000 1.020 199 S CA 0.792 58.984 58.200 -0.014 0.000 0.965 199 S CB -0.153 63.042 63.200 -0.010 0.000 0.798 199 S HN 0.219 nan 8.310 nan 0.000 0.488 200 A N 1.960 124.774 122.820 -0.009 0.000 1.883 200 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 200 A C 2.445 180.029 177.584 -0.000 0.000 1.186 200 A CA 2.243 54.282 52.037 0.004 0.000 0.624 200 A CB -1.763 17.246 19.000 0.015 0.000 0.822 200 A HN 0.565 nan 8.150 nan 0.000 0.444 201 T N 0.033 114.579 114.554 -0.014 0.000 2.674 201 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 201 T C 1.879 176.498 174.700 -0.134 0.000 1.039 201 T CA 1.556 63.630 62.100 -0.043 0.000 1.150 201 T CB -0.480 68.369 68.868 -0.031 0.000 0.864 201 T HN 0.337 nan 8.240 nan 0.000 0.427 202 L N 1.057 122.207 121.223 -0.121 0.000 1.990 202 L HA -0.058 4.282 4.340 -0.000 0.000 0.213 202 L C 2.223 179.005 176.870 -0.148 0.000 1.072 202 L CA 1.755 56.496 54.840 -0.164 0.000 0.755 202 L CB -0.734 41.264 42.059 -0.101 0.000 0.889 202 L HN 0.262 nan 8.230 nan 0.000 0.432 203 L N -1.486 119.696 121.223 -0.068 0.000 2.056 203 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 203 L C 2.347 179.215 176.870 -0.004 0.000 1.078 203 L CA 1.627 56.455 54.840 -0.020 0.000 0.749 203 L CB -1.155 40.913 42.059 0.015 0.000 0.901 203 L HN 0.306 nan 8.230 nan 0.000 0.433 204 T N 0.676 115.225 114.554 -0.008 0.000 2.737 204 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 204 T C 1.872 176.484 174.700 -0.147 0.000 1.038 204 T CA 1.880 63.992 62.100 0.020 0.000 1.144 204 T CB -0.238 68.666 68.868 0.059 0.000 0.866 204 T HN 0.438 nan 8.240 nan 0.000 0.434 205 M N 0.243 119.628 119.600 -0.359 0.000 2.229 205 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 205 M C 2.191 178.239 176.300 -0.419 0.000 1.063 205 M CA 1.470 56.338 55.300 -0.721 0.000 1.114 205 M CB -1.059 30.670 32.600 -1.451 0.000 1.387 205 M HN 0.187 nan 8.290 nan 0.000 0.420 206 C N 1.356 120.495 119.300 -0.270 0.000 2.500 206 C HA 0.189 4.648 4.460 -0.000 0.000 0.279 206 C C 3.266 178.241 174.990 -0.026 0.000 1.288 206 C CA 0.951 59.887 59.018 -0.137 0.000 1.710 206 C CB -1.103 26.587 27.740 -0.084 0.000 2.052 206 C HN 0.758 nan 8.230 nan 0.000 0.488 207 A N 1.025 123.864 122.820 0.031 0.000 2.070 207 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 207 A C 2.137 179.814 177.584 0.155 0.000 1.159 207 A CA 2.031 54.155 52.037 0.145 0.000 0.656 207 A CB -0.566 18.595 19.000 0.267 0.000 0.800 207 A HN 0.711 nan 8.150 nan 0.000 0.453 208 S N -1.956 113.722 115.700 -0.036 0.000 2.556 208 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 208 S C 0.940 175.499 174.600 -0.070 0.000 0.970 208 S CA 0.269 58.356 58.200 -0.189 0.000 0.912 208 S CB 0.072 62.946 63.200 -0.543 0.000 0.790 208 S HN 0.625 nan 8.310 nan 0.000 0.504 209 Q N 0.121 119.906 119.800 -0.026 0.000 2.057 209 Q HA 0.330 4.670 4.340 -0.000 0.000 0.216 209 Q C 0.646 176.663 176.000 0.029 0.000 0.788 209 Q CA 0.080 55.883 55.803 0.000 0.000 1.053 209 Q CB 1.112 29.839 28.738 -0.017 0.000 1.210 209 Q HN 0.633 nan 8.270 nan 0.000 0.455 210 G N 1.494 110.321 108.800 0.046 0.000 2.160 210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 210 G C -0.094 174.849 174.900 0.073 0.000 1.008 210 G CA 0.224 45.359 45.100 0.060 0.000 0.724 210 G HN 0.256 nan 8.290 nan 0.000 0.514 211 L N -0.293 120.979 121.223 0.082 0.000 2.325 211 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 211 L C 0.971 177.923 176.870 0.136 0.000 1.023 211 L CA -1.111 53.811 54.840 0.137 0.000 0.811 211 L CB 1.351 43.523 42.059 0.188 0.000 1.249 211 L HN 0.051 nan 8.230 nan 0.000 0.431 212 R N 2.001 122.590 120.500 0.149 0.000 2.308 212 R HA 0.734 5.074 4.340 -0.000 0.000 0.305 212 R C -0.630 175.770 176.300 0.167 0.000 1.053 212 R CA -0.402 55.772 56.100 0.123 0.000 0.957 212 R CB 1.415 31.762 30.300 0.079 0.000 1.022 212 R HN 0.716 nan 8.270 nan 0.000 0.461 213 A N 1.540 124.435 122.820 0.125 0.000 2.475 213 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 213 A C -0.726 176.902 177.584 0.073 0.000 1.059 213 A CA -0.606 51.504 52.037 0.123 0.000 0.710 213 A CB 2.237 21.292 19.000 0.093 0.000 1.288 213 A HN 0.764 nan 8.150 nan 0.000 0.408 214 G N -0.496 108.342 108.800 0.065 0.000 2.694 214 G HA2 0.721 4.680 3.960 -0.000 0.000 0.290 214 G HA3 0.721 4.680 3.960 -0.000 0.000 0.290 214 G C -1.247 173.673 174.900 0.034 0.000 1.386 214 G CA -0.466 44.656 45.100 0.036 0.000 0.872 214 G HN 1.377 nan 8.290 nan 0.000 0.475 215 M N 1.042 120.654 119.600 0.020 0.000 2.277 215 M HA 0.679 5.158 4.480 -0.000 0.000 0.282 215 M C -1.966 174.342 176.300 0.012 0.000 1.074 215 M CA -0.648 54.663 55.300 0.018 0.000 0.954 215 M CB 2.018 34.626 32.600 0.014 0.000 1.672 215 M HN 0.780 nan 8.290 nan 0.000 0.471 216 V N 4.094 124.016 119.914 0.014 0.000 2.876 216 V HA 1.057 5.177 4.120 -0.000 0.000 0.312 216 V C -1.588 174.515 176.094 0.015 0.000 1.085 216 V CA 0.159 62.467 62.300 0.013 0.000 0.945 216 V CB 2.001 33.831 31.823 0.012 0.000 1.017 216 V HN 1.217 nan 8.190 nan 0.000 0.428 217 A N 3.648 126.477 122.820 0.016 0.000 2.549 217 A HA 0.886 5.205 4.320 -0.000 0.000 0.297 217 A C -0.239 177.357 177.584 0.020 0.000 1.061 217 A CA -0.130 51.916 52.037 0.015 0.000 0.690 217 A CB 1.778 20.784 19.000 0.010 0.000 1.287 217 A HN 1.580 nan 8.150 nan 0.000 0.402 218 G N 0.082 108.893 108.800 0.020 0.000 2.356 218 G HA2 0.521 4.480 3.960 -0.000 0.000 0.298 218 G HA3 0.521 4.480 3.960 -0.000 0.000 0.298 218 G C -0.489 174.418 174.900 0.013 0.000 1.145 218 G CA -0.315 44.799 45.100 0.023 0.000 0.850 218 G HN 0.919 nan 8.290 nan 0.000 0.487 219 V N 3.688 123.608 119.914 0.010 0.000 2.408 219 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 219 V C 1.285 177.379 176.094 0.001 0.000 1.047 219 V CA -0.066 62.230 62.300 -0.005 0.000 0.937 219 V CB 0.782 32.590 31.823 -0.026 0.000 0.999 219 V HN 0.774 nan 8.190 nan 0.000 0.472 220 I N 3.064 123.635 120.570 0.002 0.000 4.035 220 I HA 0.473 4.643 4.170 -0.000 0.000 0.321 220 I C 0.307 176.427 176.117 0.006 0.000 1.289 220 I CA 0.407 61.709 61.300 0.005 0.000 1.236 220 I CB 0.957 38.961 38.000 0.007 0.000 1.076 220 I HN 0.412 nan 8.210 nan 0.000 0.418 221 V N 1.427 121.344 119.914 0.004 0.000 3.087 221 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 221 V C -1.712 174.379 176.094 -0.005 0.000 1.187 221 V CA -0.611 61.692 62.300 0.006 0.000 0.999 221 V CB 2.470 34.304 31.823 0.019 0.000 1.049 221 V HN 0.373 nan 8.190 nan 0.000 0.431 222 N N 3.650 122.347 118.700 -0.005 0.000 2.448 222 N HA 0.382 5.121 4.740 -0.000 0.000 0.279 222 N C 0.671 176.183 175.510 0.004 0.000 1.025 222 N CA -0.594 52.448 53.050 -0.013 0.000 0.898 222 N CB 1.819 40.289 38.487 -0.027 0.000 1.303 222 N HN 0.557 nan 8.380 nan 0.000 0.495 223 R N 0.802 121.310 120.500 0.013 0.000 2.200 223 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 223 R C 1.386 177.706 176.300 0.033 0.000 1.127 223 R CA 1.488 57.607 56.100 0.032 0.000 0.989 223 R CB -0.660 29.678 30.300 0.063 0.000 0.869 223 R HN 0.704 nan 8.270 nan 0.000 0.459 224 T N -3.256 111.310 114.554 0.021 0.000 3.065 224 T HA 0.049 4.399 4.350 -0.000 0.000 0.252 224 T C 0.571 175.283 174.700 0.019 0.000 1.099 224 T CA -0.027 62.087 62.100 0.023 0.000 1.063 224 T CB 0.360 69.239 68.868 0.019 0.000 0.948 224 T HN -0.079 nan 8.240 nan 0.000 0.506 225 Q N 1.883 121.692 119.800 0.015 0.000 2.274 225 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 225 Q C -1.007 175.002 176.000 0.016 0.000 1.015 225 Q CA -0.620 55.192 55.803 0.015 0.000 0.775 225 Q CB 1.754 30.500 28.738 0.013 0.000 1.256 225 Q HN 0.288 nan 8.270 nan 0.000 0.442 226 Q N 2.167 121.978 119.800 0.018 0.000 2.263 226 Q HA 0.364 4.703 4.340 -0.000 0.000 0.289 226 Q C -1.171 174.839 176.000 0.016 0.000 1.061 226 Q CA 1.171 56.986 55.803 0.019 0.000 0.927 226 Q CB 0.196 28.946 28.738 0.019 0.000 1.154 226 Q HN 0.795 nan 8.270 nan 0.000 0.378 227 E N 4.493 124.703 120.200 0.017 0.000 2.378 227 E HA 0.378 4.728 4.350 -0.000 0.000 0.283 227 E C -1.200 175.410 176.600 0.017 0.000 0.979 227 E CA -0.665 55.744 56.400 0.015 0.000 0.795 227 E CB 0.683 30.391 29.700 0.013 0.000 1.221 227 E HN 0.588 nan 8.360 nan 0.000 0.428 228 I N 2.891 123.470 120.570 0.015 0.000 2.379 228 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 228 I C -1.982 174.143 176.117 0.014 0.000 1.063 228 I CA -1.906 59.404 61.300 0.016 0.000 1.351 228 I CB 0.302 38.310 38.000 0.014 0.000 1.410 228 I HN 0.474 nan 8.210 nan 0.000 0.505 229 P HA 0.114 nan 4.420 nan 0.000 0.269 229 P C -0.302 177.003 177.300 0.009 0.000 1.209 229 P CA -0.234 62.874 63.100 0.012 0.000 0.776 229 P CB 0.469 32.178 31.700 0.016 0.000 0.876 230 N N 1.102 119.806 118.700 0.006 0.000 2.469 230 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 230 N C 0.813 176.322 175.510 -0.002 0.000 0.970 230 N CA -0.415 52.637 53.050 0.002 0.000 0.940 230 N CB 0.970 39.459 38.487 0.003 0.000 1.128 230 N HN 0.308 nan 8.380 nan 0.000 0.503 231 A N 3.446 126.264 122.820 -0.004 0.000 2.024 231 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 231 A C 1.840 179.415 177.584 -0.015 0.000 1.164 231 A CA 1.185 53.217 52.037 -0.009 0.000 0.643 231 A CB -0.381 18.613 19.000 -0.008 0.000 0.806 231 A HN 0.789 nan 8.150 nan 0.000 0.451 232 E N -0.621 119.570 120.200 -0.014 0.000 2.016 232 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 232 E C 2.113 178.698 176.600 -0.025 0.000 0.985 232 E CA 1.695 58.083 56.400 -0.020 0.000 0.802 232 E CB -0.320 29.372 29.700 -0.014 0.000 0.762 232 E HN 0.566 nan 8.360 nan 0.000 0.448 233 T N 1.421 115.966 114.554 -0.016 0.000 2.759 233 T HA -0.170 4.179 4.350 -0.000 0.000 0.269 233 T C 1.953 176.639 174.700 -0.022 0.000 1.042 233 T CA 1.399 63.490 62.100 -0.014 0.000 1.140 233 T CB -0.130 68.737 68.868 -0.001 0.000 0.864 233 T HN 0.168 nan 8.240 nan 0.000 0.455 234 M N 0.896 120.484 119.600 -0.020 0.000 2.132 234 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 234 M C 3.025 179.302 176.300 -0.038 0.000 1.065 234 M CA 1.860 57.147 55.300 -0.021 0.000 1.122 234 M CB -0.477 32.116 32.600 -0.012 0.000 1.365 234 M HN 0.327 nan 8.290 nan 0.000 0.411 235 K N 0.451 120.823 120.400 -0.046 0.000 2.026 235 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 235 K C 1.988 178.526 176.600 -0.103 0.000 1.048 235 K CA 2.186 58.435 56.287 -0.063 0.000 0.929 235 K CB -1.925 nan 32.500 nan 0.000 0.713 235 K HN 0.574 nan 8.250 nan 0.000 0.439 236 Q N 0.362 120.089 119.800 -0.122 0.000 2.096 236 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 236 Q C 2.549 178.375 176.000 -0.288 0.000 0.982 236 Q CA 2.474 58.140 55.803 -0.228 0.000 0.850 236 Q CB -1.534 27.102 28.738 -0.170 0.000 0.901 236 Q HN 0.741 nan 8.270 nan 0.000 0.422 237 T N 0.253 114.732 114.554 -0.126 0.000 2.777 237 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 237 T C 1.783 176.458 174.700 -0.040 0.000 1.040 237 T CA 1.057 63.127 62.100 -0.049 0.000 1.141 237 T CB -0.161 68.704 68.868 -0.003 0.000 0.868 237 T HN 0.708 nan 8.240 nan 0.000 0.444 238 E N 1.028 121.195 120.200 -0.056 0.000 2.106 238 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 238 E C 2.667 179.236 176.600 -0.051 0.000 0.984 238 E CA 1.253 57.629 56.400 -0.041 0.000 0.806 238 E CB -0.248 29.428 29.700 -0.042 0.000 0.750 238 E HN 0.593 nan 8.360 nan 0.000 0.458 239 S N 0.504 116.140 115.700 -0.108 0.000 2.382 239 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 239 S C 1.805 176.388 174.600 -0.028 0.000 1.027 239 S CA 1.335 59.471 58.200 -0.107 0.000 0.991 239 S CB -0.597 62.498 63.200 -0.174 0.000 0.823 239 S HN 0.248 nan 8.310 nan 0.000 0.469 240 H N 1.142 120.204 119.070 -0.012 0.000 2.389 240 H HA 0.190 4.746 4.556 -0.000 0.000 0.299 240 H C 2.653 177.974 175.328 -0.010 0.000 1.081 240 H CA 0.958 57.000 56.048 -0.010 0.000 1.345 240 H CB -0.705 29.053 29.762 -0.006 0.000 1.393 240 H HN 0.551 nan 8.280 nan 0.000 0.520 241 A N 0.581 123.462 122.820 0.103 0.000 1.933 241 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 241 A C 2.789 180.392 177.584 0.032 0.000 1.175 241 A CA 1.481 53.551 52.037 0.054 0.000 0.628 241 A CB -0.802 18.218 19.000 0.033 0.000 0.814 241 A HN 0.221 nan 8.150 nan 0.000 0.444 242 V N 0.374 120.300 119.914 0.021 0.000 2.295 242 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 242 V C 2.603 178.703 176.094 0.010 0.000 1.049 242 V CA 2.461 64.763 62.300 0.004 0.000 1.024 242 V CB -0.596 31.217 31.823 -0.017 0.000 0.648 242 V HN 0.662 nan 8.190 nan 0.000 0.447 243 K N 0.667 121.085 120.400 0.031 0.000 2.097 243 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 243 K C 1.773 178.381 176.600 0.014 0.000 1.049 243 K CA 1.718 58.022 56.287 0.027 0.000 0.933 243 K CB -0.596 31.936 32.500 0.053 0.000 0.717 243 K HN 0.462 nan 8.250 nan 0.000 0.442 244 I N -0.317 120.264 120.570 0.019 0.000 2.226 244 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 244 I C 2.214 178.330 176.117 -0.001 0.000 1.100 244 I CA 0.986 62.289 61.300 0.004 0.000 1.374 244 I CB -0.282 37.723 38.000 0.008 0.000 1.057 244 I HN 0.023 nan 8.210 nan 0.000 0.413 245 V N 0.370 120.286 119.914 0.003 0.000 2.427 245 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 245 V C 2.379 178.470 176.094 -0.006 0.000 1.051 245 V CA 1.638 63.937 62.300 -0.001 0.000 1.048 245 V CB 0.127 31.952 31.823 0.004 0.000 0.666 245 V HN 0.213 nan 8.190 nan 0.000 0.456 246 V N -0.123 119.787 119.914 -0.006 0.000 2.343 246 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 246 V C 2.622 178.710 176.094 -0.011 0.000 1.051 246 V CA 2.085 64.379 62.300 -0.009 0.000 1.036 246 V CB -0.658 31.160 31.823 -0.010 0.000 0.654 246 V HN 0.552 nan 8.190 nan 0.000 0.451 247 E N 0.203 120.396 120.200 -0.011 0.000 2.106 247 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 247 E C 2.352 178.941 176.600 -0.019 0.000 0.984 247 E CA 1.357 57.748 56.400 -0.015 0.000 0.806 247 E CB -0.430 29.261 29.700 -0.016 0.000 0.750 247 E HN 0.567 nan 8.360 nan 0.000 0.458 248 A N 1.571 124.379 122.820 -0.020 0.000 1.902 248 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 248 A C 2.448 180.017 177.584 -0.025 0.000 1.181 248 A CA 2.008 54.029 52.037 -0.026 0.000 0.623 248 A CB -0.614 18.371 19.000 -0.024 0.000 0.818 248 A HN 0.263 nan 8.150 nan 0.000 0.443 249 A N -0.356 122.451 122.820 -0.021 0.000 1.917 249 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 249 A C 2.247 179.818 177.584 -0.023 0.000 1.182 249 A CA 1.905 53.928 52.037 -0.023 0.000 0.633 249 A CB -0.542 18.446 19.000 -0.021 0.000 0.819 249 A HN 0.549 nan 8.150 nan 0.000 0.448 250 R N -0.585 119.903 120.500 -0.019 0.000 2.105 250 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 250 R C 2.189 178.478 176.300 -0.019 0.000 1.135 250 R CA 1.649 57.739 56.100 -0.017 0.000 0.967 250 R CB -0.166 30.125 30.300 -0.015 0.000 0.861 250 R HN 0.532 nan 8.270 nan 0.000 0.442 251 R N -0.372 120.115 120.500 -0.023 0.000 2.276 251 R HA 0.029 4.369 4.340 -0.000 0.000 0.203 251 R C 1.406 177.690 176.300 -0.025 0.000 1.017 251 R CA 0.557 56.642 56.100 -0.025 0.000 1.010 251 R CB 0.208 30.489 30.300 -0.032 0.000 0.900 251 R HN 0.243 nan 8.270 nan 0.000 0.469 252 L N 0.308 121.516 121.223 -0.026 0.000 2.693 252 L HA 0.224 4.564 4.340 -0.000 0.000 0.235 252 L C 0.327 177.183 176.870 -0.023 0.000 1.127 252 L CA -0.230 54.595 54.840 -0.025 0.000 0.914 252 L CB 0.236 42.278 42.059 -0.029 0.000 1.193 252 L HN 0.039 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502