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 2c4u_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.002 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.304 30.300 0.007 0.000 0.687 9 P HA 0.570 nan 4.420 nan 0.000 0.290 9 P C -0.705 176.581 177.300 -0.023 0.000 1.275 9 P CA -0.596 62.490 63.100 -0.023 0.000 0.841 9 P CB 1.223 32.901 31.700 -0.038 0.000 1.042 10 I N 2.087 122.632 120.570 -0.043 0.000 2.533 10 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 10 I C -0.275 175.750 176.117 -0.153 0.000 1.056 10 I CA -0.792 60.480 61.300 -0.046 0.000 1.057 10 I CB 2.056 40.087 38.000 0.051 0.000 1.240 10 I HN 0.158 nan 8.210 nan 0.000 0.423 11 I N 5.364 125.838 120.570 -0.160 0.000 2.330 11 I HA 0.478 4.648 4.170 -0.001 0.000 0.289 11 I C 0.284 176.301 176.117 -0.167 0.000 1.001 11 I CA -0.401 60.769 61.300 -0.218 0.000 1.193 11 I CB 1.579 39.442 38.000 -0.228 0.000 1.345 11 I HN 0.598 nan 8.210 nan 0.000 0.461 12 A N 7.028 129.658 122.820 -0.316 0.000 2.301 12 A HA 0.612 4.931 4.320 -0.001 0.000 0.298 12 A C -1.030 176.618 177.584 0.108 0.000 1.185 12 A CA -0.159 51.781 52.037 -0.162 0.000 0.830 12 A CB 0.459 19.160 19.000 -0.498 0.000 1.112 12 A HN 0.532 nan 8.150 nan 0.000 0.508 13 F N 3.982 123.936 119.950 0.008 0.000 2.499 13 F HA 0.623 5.150 4.527 -0.000 0.000 0.333 13 F C -0.627 175.204 175.800 0.053 0.000 1.138 13 F CA -1.586 56.458 58.000 0.073 0.000 0.945 13 F CB 1.812 40.885 39.000 0.122 0.000 1.181 13 F HN 0.499 nan 8.300 nan 0.000 0.435 14 M N 6.096 125.675 119.600 -0.036 0.000 2.326 14 M HA 0.572 5.052 4.480 -0.001 0.000 0.306 14 M C -1.237 174.945 176.300 -0.197 0.000 1.054 14 M CA -0.020 55.151 55.300 -0.216 0.000 0.922 14 M CB 1.666 34.276 32.600 0.015 0.000 1.632 14 M HN 0.779 nan 8.290 nan 0.000 0.436 15 S N 2.423 118.024 115.700 -0.165 0.000 2.688 15 S HA 0.594 5.064 4.470 -0.001 0.000 0.275 15 S C -0.644 173.987 174.600 0.051 0.000 1.175 15 S CA -0.497 57.708 58.200 0.008 0.000 0.818 15 S CB 1.689 64.871 63.200 -0.030 0.000 1.157 15 S HN 0.684 nan 8.310 nan 0.000 0.482 16 D N 0.096 120.527 120.400 0.052 0.000 2.463 16 D HA 0.201 4.840 4.640 -0.001 0.000 0.224 16 D C 1.105 177.396 176.300 -0.014 0.000 1.174 16 D CA -0.307 53.689 54.000 -0.005 0.000 0.829 16 D CB -0.486 40.273 40.800 -0.068 0.000 0.993 16 D HN 0.463 nan 8.370 nan 0.000 0.497 17 L N 0.205 121.446 121.223 0.029 0.000 2.465 17 L HA 0.202 4.541 4.340 -0.001 0.000 0.224 17 L C 1.349 178.202 176.870 -0.029 0.000 1.145 17 L CA 0.672 55.520 54.840 0.013 0.000 0.834 17 L CB -0.659 41.431 42.059 0.052 0.000 0.944 17 L HN 0.365 nan 8.230 nan 0.000 0.451 18 G N 0.035 108.824 108.800 -0.019 0.000 2.795 18 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.664 18 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.664 18 G C 0.333 175.221 174.900 -0.019 0.000 1.381 18 G CA -0.141 44.944 45.100 -0.024 0.000 0.853 18 G HN 0.217 nan 8.290 nan 0.000 0.545 19 T N -3.763 110.782 114.554 -0.015 0.000 3.132 19 T HA 0.414 4.763 4.350 -0.001 0.000 0.274 19 T C 1.593 176.284 174.700 -0.015 0.000 1.011 19 T CA 1.287 63.382 62.100 -0.009 0.000 0.899 19 T CB 0.159 69.031 68.868 0.007 0.000 1.089 19 T HN 1.769 nan 8.240 nan 0.000 0.543 20 T N -0.741 113.800 114.554 -0.022 0.000 3.145 20 T HA 0.368 4.718 4.350 -0.001 0.000 0.255 20 T C 0.063 174.754 174.700 -0.015 0.000 1.039 20 T CA 0.005 62.093 62.100 -0.020 0.000 0.928 20 T CB -0.183 68.668 68.868 -0.027 0.000 1.029 20 T HN 0.625 nan 8.240 nan 0.000 0.554 21 D N 0.001 120.395 120.400 -0.011 0.000 3.057 21 D HA 0.184 4.823 4.640 -0.001 0.000 0.328 21 D C -0.345 175.963 176.300 0.014 0.000 1.317 21 D CA -0.396 53.602 54.000 -0.002 0.000 0.973 21 D CB -0.036 40.757 40.800 -0.012 0.000 1.424 21 D HN -0.003 nan 8.370 nan 0.000 0.569 22 D N -0.871 119.548 120.400 0.031 0.000 2.340 22 D HA 0.086 4.725 4.640 -0.001 0.000 0.217 22 D C 0.713 177.077 176.300 0.106 0.000 1.081 22 D CA -0.068 53.966 54.000 0.057 0.000 0.842 22 D CB 0.106 40.940 40.800 0.056 0.000 0.934 22 D HN 0.169 nan 8.370 nan 0.000 0.511 23 S N 0.147 115.918 115.700 0.119 0.000 2.359 23 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 23 S C 2.119 176.878 174.600 0.264 0.000 1.035 23 S CA 1.015 59.375 58.200 0.268 0.000 1.018 23 S CB -0.124 63.194 63.200 0.196 0.000 0.876 23 S HN 0.221 nan 8.310 nan 0.000 0.448 24 V N 1.763 121.742 119.914 0.110 0.000 2.453 24 V HA -0.089 4.030 4.120 -0.001 0.000 0.247 24 V C 2.601 178.772 176.094 0.128 0.000 1.048 24 V CA 1.409 63.763 62.300 0.090 0.000 1.049 24 V CB -1.182 30.523 31.823 -0.196 0.000 0.672 24 V HN 0.519 nan 8.190 nan 0.000 0.457 25 A N -0.585 122.291 122.820 0.093 0.000 1.940 25 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 25 A C 2.187 179.818 177.584 0.079 0.000 1.176 25 A CA 2.034 54.124 52.037 0.089 0.000 0.631 25 A CB -0.470 18.573 19.000 0.071 0.000 0.814 25 A HN 0.627 nan 8.150 nan 0.000 0.446 26 Q N -0.950 118.903 119.800 0.087 0.000 2.050 26 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 26 Q C 2.404 178.391 176.000 -0.021 0.000 0.980 26 Q CA 1.784 57.619 55.803 0.053 0.000 0.840 26 Q CB -0.478 28.326 28.738 0.109 0.000 0.898 26 Q HN 0.785 nan 8.270 nan 0.000 0.424 27 C N 0.940 120.221 119.300 -0.031 0.000 2.432 27 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 27 C C 2.449 177.340 174.990 -0.166 0.000 1.249 27 C CA 0.705 59.643 59.018 -0.134 0.000 1.725 27 C CB -0.728 26.961 27.740 -0.085 0.000 2.028 27 C HN 0.466 nan 8.230 nan 0.000 0.477 28 K N 0.629 120.987 120.400 -0.070 0.000 2.147 28 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 28 K C 2.229 178.840 176.600 0.018 0.000 1.049 28 K CA 1.545 57.786 56.287 -0.076 0.000 0.936 28 K CB -0.493 32.069 32.500 0.104 0.000 0.722 28 K HN 0.621 nan 8.250 nan 0.000 0.446 29 G N 1.579 110.421 108.800 0.070 0.000 2.418 29 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 29 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 29 G C 1.488 176.404 174.900 0.027 0.000 1.158 29 G CA 0.563 45.724 45.100 0.101 0.000 0.771 29 G HN 0.097 nan 8.290 nan 0.000 0.545 30 L N -0.254 120.935 121.223 -0.057 0.000 2.093 30 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 30 L C 3.066 179.840 176.870 -0.161 0.000 1.085 30 L CA 0.834 55.613 54.840 -0.101 0.000 0.755 30 L CB -0.351 41.632 42.059 -0.127 0.000 0.904 30 L HN 0.209 nan 8.230 nan 0.000 0.435 31 M N -1.479 117.976 119.600 -0.242 0.000 2.080 31 M HA -0.243 4.237 4.480 -0.001 0.000 0.260 31 M C 2.279 178.381 176.300 -0.331 0.000 1.068 31 M CA 2.021 57.103 55.300 -0.362 0.000 1.109 31 M CB -0.491 31.794 32.600 -0.525 0.000 1.342 31 M HN 0.114 nan 8.290 nan 0.000 0.405 32 Y N -0.109 120.128 120.300 -0.105 0.000 2.314 32 Y HA -0.097 4.452 4.550 -0.001 0.000 0.293 32 Y C 2.756 178.607 175.900 -0.082 0.000 1.129 32 Y CA 1.137 59.189 58.100 -0.080 0.000 1.201 32 Y CB -0.796 37.631 38.460 -0.054 0.000 0.999 32 Y HN 0.217 nan 8.280 nan 0.000 0.541 33 S N 0.160 115.885 115.700 0.041 0.000 2.356 33 S HA -0.169 4.301 4.470 -0.001 0.000 0.223 33 S C 2.055 176.618 174.600 -0.062 0.000 1.032 33 S CA 1.574 59.769 58.200 -0.008 0.000 1.005 33 S CB -0.477 62.706 63.200 -0.027 0.000 0.867 33 S HN 0.372 nan 8.310 nan 0.000 0.449 34 I N -0.024 120.463 120.570 -0.138 0.000 2.193 34 I HA -0.049 4.120 4.170 -0.001 0.000 0.240 34 I C 1.177 177.185 176.117 -0.182 0.000 1.084 34 I CA 0.639 61.795 61.300 -0.240 0.000 1.365 34 I CB 0.025 37.753 38.000 -0.452 0.000 1.064 34 I HN 0.293 nan 8.210 nan 0.000 0.410 35 C N 2.618 121.828 119.300 -0.150 0.000 2.621 35 C HA 0.385 4.845 4.460 -0.001 0.000 0.272 35 C C -1.177 173.802 174.990 -0.017 0.000 1.119 35 C CA -1.864 57.097 59.018 -0.096 0.000 1.593 35 C CB -0.531 27.131 27.740 -0.130 0.000 1.749 35 C HN 0.135 nan 8.230 nan 0.000 0.420 36 P HA -0.097 nan 4.420 nan 0.000 0.217 36 P C 0.661 178.021 177.300 0.101 0.000 1.148 36 P CA 1.616 64.757 63.100 0.068 0.000 0.828 36 P CB 0.148 31.865 31.700 0.028 0.000 0.783 37 D N -1.423 119.012 120.400 0.060 0.000 2.325 37 D HA 0.044 4.683 4.640 -0.001 0.000 0.225 37 D C 0.358 176.702 176.300 0.073 0.000 1.096 37 D CA -0.057 53.980 54.000 0.061 0.000 0.844 37 D CB -0.277 40.540 40.800 0.027 0.000 0.925 37 D HN 0.006 nan 8.370 nan 0.000 0.513 38 V N 0.767 120.725 119.914 0.074 0.000 2.843 38 V HA 0.087 4.207 4.120 -0.001 0.000 0.305 38 V C 0.216 176.382 176.094 0.119 0.000 1.065 38 V CA 0.398 62.709 62.300 0.018 0.000 1.116 38 V CB 1.361 33.104 31.823 -0.133 0.000 0.968 38 V HN 0.032 nan 8.190 nan 0.000 0.487 39 T N 5.986 120.585 114.554 0.075 0.000 2.758 39 T HA 0.440 4.790 4.350 -0.001 0.000 0.285 39 T C -0.475 174.265 174.700 0.066 0.000 0.981 39 T CA -0.239 61.935 62.100 0.124 0.000 0.965 39 T CB 1.219 70.153 68.868 0.111 0.000 0.927 39 T HN 0.485 nan 8.240 nan 0.000 0.448 40 V N 4.816 124.780 119.914 0.084 0.000 2.383 40 V HA 0.354 4.473 4.120 -0.001 0.000 0.275 40 V C 0.007 176.187 176.094 0.144 0.000 1.036 40 V CA -0.604 61.715 62.300 0.032 0.000 0.889 40 V CB 1.451 33.229 31.823 -0.075 0.000 0.985 40 V HN 0.658 nan 8.190 nan 0.000 0.459 41 V N 4.525 124.536 119.914 0.163 0.000 2.357 41 V HA 0.343 4.463 4.120 -0.001 0.000 0.284 41 V C -0.125 176.106 176.094 0.228 0.000 1.018 41 V CA -0.798 61.634 62.300 0.219 0.000 0.841 41 V CB 1.627 33.644 31.823 0.324 0.000 0.991 41 V HN 0.778 nan 8.190 nan 0.000 0.437 42 D N 3.640 124.166 120.400 0.211 0.000 2.383 42 D HA 0.212 4.851 4.640 -0.001 0.000 0.252 42 D C 0.797 177.123 176.300 0.044 0.000 1.166 42 D CA 0.083 54.175 54.000 0.155 0.000 0.879 42 D CB 2.317 43.224 40.800 0.179 0.000 1.164 42 D HN 0.240 nan 8.370 nan 0.000 0.462 43 V N 2.124 121.999 119.914 -0.065 0.000 2.300 43 V HA 0.003 4.123 4.120 -0.001 0.000 0.233 43 V C 0.975 176.932 176.094 -0.229 0.000 1.052 43 V CA 0.861 63.120 62.300 -0.070 0.000 1.026 43 V CB -0.208 31.605 31.823 -0.017 0.000 0.661 43 V HN 0.881 nan 8.190 nan 0.000 0.470 44 C N -1.735 117.300 119.300 -0.442 0.000 3.312 44 C HA 0.605 5.065 4.460 -0.001 0.000 0.332 44 C C -0.175 174.395 174.990 -0.700 0.000 1.340 44 C CA -0.640 58.072 59.018 -0.510 0.000 1.265 44 C CB 0.982 28.470 27.740 -0.421 0.000 1.563 44 C HN 0.593 nan 8.230 nan 0.000 0.471 45 H N 0.520 119.495 119.070 -0.159 0.000 3.007 45 H HA 0.231 4.786 4.556 -0.001 0.000 0.251 45 H C 1.022 176.283 175.328 -0.112 0.000 1.188 45 H CA 0.790 56.748 56.048 -0.151 0.000 1.017 45 H CB 0.561 30.229 29.762 -0.157 0.000 1.805 45 H HN 0.871 nan 8.280 nan 0.000 0.659 46 S N 0.134 115.807 115.700 -0.046 0.000 2.663 46 S HA 0.144 4.614 4.470 -0.001 0.000 0.243 46 S C 0.863 175.443 174.600 -0.033 0.000 1.009 46 S CA -0.696 57.474 58.200 -0.050 0.000 0.988 46 S CB -0.157 62.997 63.200 -0.078 0.000 0.896 46 S HN 0.285 nan 8.310 nan 0.000 0.502 47 M N 0.854 120.465 119.600 0.019 0.000 2.232 47 M HA 0.328 4.808 4.480 -0.001 0.000 0.321 47 M C -0.358 175.923 176.300 -0.031 0.000 1.101 47 M CA 0.138 55.491 55.300 0.087 0.000 1.181 47 M CB -0.524 32.184 32.600 0.179 0.000 1.432 47 M HN -0.068 nan 8.290 nan 0.000 0.457 48 T N 2.905 117.436 114.554 -0.038 0.000 2.829 48 T HA 0.211 4.561 4.350 -0.001 0.000 0.293 48 T C -2.303 172.263 174.700 -0.223 0.000 0.970 48 T CA -0.491 61.539 62.100 -0.116 0.000 1.168 48 T CB -0.482 68.351 68.868 -0.059 0.000 0.911 48 T HN 0.505 nan 8.240 nan 0.000 0.535 49 P HA -0.115 nan 4.420 nan 0.000 0.261 49 P C 0.396 177.269 177.300 -0.711 0.000 1.173 49 P CA 0.329 62.882 63.100 -0.912 0.000 0.760 49 P CB 0.093 30.777 31.700 -1.693 0.000 0.783 50 W N -0.029 121.291 121.300 0.033 0.000 1.628 50 W HA -0.177 4.482 4.660 -0.001 0.000 0.245 50 W C 0.088 176.605 176.519 -0.004 0.000 0.995 50 W CA 0.386 57.745 57.345 0.024 0.000 0.424 50 W CB -2.136 27.337 29.460 0.021 0.000 2.004 50 W HN 0.356 nan 8.180 nan 0.000 1.271 51 D N 2.266 122.719 120.400 0.089 0.000 2.483 51 D HA 0.333 4.973 4.640 -0.001 0.000 0.220 51 D C 1.463 177.733 176.300 -0.049 0.000 1.173 51 D CA 0.765 54.770 54.000 0.008 0.000 0.964 51 D CB 0.524 41.306 40.800 -0.031 0.000 1.046 51 D HN 0.001 nan 8.370 nan 0.000 0.517 52 V N 1.671 121.556 119.914 -0.048 0.000 2.427 52 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 52 V C 1.800 177.771 176.094 -0.206 0.000 1.051 52 V CA 1.196 63.467 62.300 -0.048 0.000 1.048 52 V CB -0.590 31.277 31.823 0.073 0.000 0.666 52 V HN 0.181 nan 8.190 nan 0.000 0.456 53 E N 0.888 120.800 120.200 -0.480 0.000 2.097 53 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 53 E C 2.258 178.653 176.600 -0.342 0.000 1.000 53 E CA 1.969 57.971 56.400 -0.663 0.000 0.804 53 E CB -0.376 28.942 29.700 -0.637 0.000 0.740 53 E HN 0.856 nan 8.360 nan 0.000 0.454 54 E N -0.383 119.648 120.200 -0.281 0.000 2.072 54 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 54 E C 2.132 178.441 176.600 -0.485 0.000 0.985 54 E CA 1.065 57.254 56.400 -0.352 0.000 0.801 54 E CB -0.217 29.343 29.700 -0.234 0.000 0.750 54 E HN 0.321 nan 8.360 nan 0.000 0.452 55 G N 0.830 109.501 108.800 -0.215 0.000 2.408 55 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 55 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 55 G C 1.655 176.528 174.900 -0.045 0.000 1.150 55 G CA 0.892 45.951 45.100 -0.069 0.000 0.776 55 G HN 0.400 nan 8.290 nan 0.000 0.542 56 A N 1.061 123.867 122.820 -0.023 0.000 1.884 56 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 56 A C 2.392 179.975 177.584 -0.002 0.000 1.197 56 A CA 2.004 54.073 52.037 0.054 0.000 0.637 56 A CB -0.573 18.544 19.000 0.196 0.000 0.827 56 A HN 0.358 nan 8.150 nan 0.000 0.450 57 R N -1.973 118.450 120.500 -0.129 0.000 2.105 57 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 57 R C 1.722 178.036 176.300 0.024 0.000 1.135 57 R CA 1.805 57.837 56.100 -0.113 0.000 0.967 57 R CB -0.396 29.753 30.300 -0.251 0.000 0.861 57 R HN 0.714 nan 8.270 nan 0.000 0.442 58 Y N -0.217 120.135 120.300 0.087 0.000 2.546 58 Y HA 0.020 4.570 4.550 -0.001 0.000 0.287 58 Y C 1.868 177.823 175.900 0.091 0.000 1.158 58 Y CA 0.146 58.297 58.100 0.086 0.000 1.307 58 Y CB -0.170 38.318 38.460 0.046 0.000 1.036 58 Y HN 0.178 nan 8.280 nan 0.000 0.532 59 I N -5.451 115.244 120.570 0.209 0.000 4.323 59 I HA 0.145 4.315 4.170 -0.001 0.000 0.328 59 I C 1.657 177.852 176.117 0.130 0.000 1.310 59 I CA 0.300 61.702 61.300 0.170 0.000 1.186 59 I CB -0.357 37.776 38.000 0.222 0.000 1.130 59 I HN -0.161 nan 8.210 nan 0.000 0.411 60 V N 2.149 122.136 119.914 0.122 0.000 2.490 60 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 60 V C 1.595 177.822 176.094 0.221 0.000 1.061 60 V CA 2.658 65.032 62.300 0.122 0.000 1.064 60 V CB -0.456 31.407 31.823 0.066 0.000 0.670 60 V HN 0.547 nan 8.190 nan 0.000 0.461 61 D N -1.567 118.965 120.400 0.219 0.000 2.368 61 D HA 0.122 4.762 4.640 -0.001 0.000 0.218 61 D C 1.721 178.249 176.300 0.379 0.000 1.112 61 D CA 0.101 54.272 54.000 0.285 0.000 0.834 61 D CB 0.029 41.011 40.800 0.303 0.000 0.953 61 D HN 0.404 nan 8.370 nan 0.000 0.505 62 L N 0.515 121.866 121.223 0.214 0.000 2.027 62 L HA -0.042 4.298 4.340 -0.001 0.000 0.206 62 L C -0.447 176.575 176.870 0.254 0.000 1.074 62 L CA 1.203 56.176 54.840 0.221 0.000 0.745 62 L CB -1.595 40.341 42.059 -0.205 0.000 0.898 62 L HN 0.064 nan 8.230 nan 0.000 0.433 63 P HA -0.263 nan 4.420 nan 0.000 0.218 63 P C 1.327 178.533 177.300 -0.157 0.000 1.165 63 P CA 1.902 64.732 63.100 -0.450 0.000 0.922 63 P CB -0.253 31.091 31.700 -0.592 0.000 0.794 64 R N -1.240 119.246 120.500 -0.024 0.000 2.159 64 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 64 R C 1.783 178.105 176.300 0.037 0.000 1.131 64 R CA 1.701 57.818 56.100 0.029 0.000 0.982 64 R CB -1.546 28.681 30.300 -0.122 0.000 0.868 64 R HN 0.180 nan 8.270 nan 0.000 0.453 65 F N 0.046 120.176 119.950 0.301 0.000 2.661 65 F HA 0.241 4.768 4.527 -0.000 0.000 0.298 65 F C 0.551 176.424 175.800 0.121 0.000 1.137 65 F CA 0.124 58.247 58.000 0.204 0.000 1.454 65 F CB 0.005 39.092 39.000 0.145 0.000 1.103 65 F HN -0.157 nan 8.300 nan 0.000 0.577 66 F N 0.179 120.387 119.950 0.429 0.000 2.470 66 F HA 0.445 4.972 4.527 -0.001 0.000 0.329 66 F C -2.074 173.983 175.800 0.430 0.000 1.072 66 F CA -2.969 55.276 58.000 0.409 0.000 0.989 66 F CB 0.673 39.931 39.000 0.429 0.000 1.193 66 F HN -0.381 nan 8.300 nan 0.000 0.481 67 P HA 0.038 nan 4.420 nan 0.000 0.268 67 P C -1.020 176.427 177.300 0.245 0.000 1.205 67 P CA -0.133 63.128 63.100 0.268 0.000 0.771 67 P CB 0.364 32.154 31.700 0.150 0.000 0.858 68 E N 1.301 121.520 120.200 0.032 0.000 2.442 68 E HA 0.238 4.588 4.350 -0.001 0.000 0.262 68 E C 1.193 177.646 176.600 -0.245 0.000 1.004 68 E CA 0.827 57.031 56.400 -0.326 0.000 0.928 68 E CB -0.222 29.339 29.700 -0.231 0.000 0.937 68 E HN 0.784 nan 8.360 nan 0.000 0.446 69 G N 2.634 111.214 108.800 -0.366 0.000 2.176 69 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.232 69 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.232 69 G C 0.391 175.212 174.900 -0.131 0.000 0.986 69 G CA 0.060 45.050 45.100 -0.183 0.000 0.643 69 G HN 0.520 nan 8.290 nan 0.000 0.522 70 T N 1.080 115.571 114.554 -0.104 0.000 2.916 70 T HA 0.443 4.793 4.350 -0.001 0.000 0.303 70 T C 0.432 174.918 174.700 -0.358 0.000 1.025 70 T CA 0.221 62.200 62.100 -0.201 0.000 1.142 70 T CB 2.242 70.977 68.868 -0.221 0.000 0.947 70 T HN 0.476 nan 8.240 nan 0.000 0.544 71 V N 4.409 124.057 119.914 -0.442 0.000 2.370 71 V HA 0.378 4.498 4.120 -0.001 0.000 0.283 71 V C -0.525 175.237 176.094 -0.554 0.000 1.023 71 V CA -0.757 61.329 62.300 -0.357 0.000 0.857 71 V CB 0.671 32.390 31.823 -0.173 0.000 0.985 71 V HN 0.739 nan 8.190 nan 0.000 0.443 72 F N 3.559 123.325 119.950 -0.307 0.000 2.350 72 F HA 0.610 5.137 4.527 -0.001 0.000 0.365 72 F C 0.739 176.463 175.800 -0.126 0.000 1.122 72 F CA -0.440 57.340 58.000 -0.366 0.000 1.139 72 F CB 1.136 39.615 39.000 -0.867 0.000 1.220 72 F HN 0.517 nan 8.300 nan 0.000 0.499 73 A N 2.929 125.833 122.820 0.140 0.000 2.366 73 A HA 0.586 4.906 4.320 -0.001 0.000 0.322 73 A C 0.015 177.829 177.584 0.383 0.000 1.397 73 A CA -0.423 51.749 52.037 0.225 0.000 0.984 73 A CB -0.315 18.760 19.000 0.125 0.000 1.149 73 A HN 0.676 nan 8.150 nan 0.000 0.540 74 T N -0.518 114.216 114.554 0.301 0.000 2.840 74 T HA 0.706 5.056 4.350 -0.001 0.000 0.287 74 T C -0.554 174.272 174.700 0.210 0.000 0.991 74 T CA -0.526 61.731 62.100 0.261 0.000 0.964 74 T CB 1.560 70.592 68.868 0.274 0.000 0.954 74 T HN 0.653 nan 8.240 nan 0.000 0.438 75 T N 1.614 116.282 114.554 0.190 0.000 3.041 75 T HA 0.622 4.971 4.350 -0.001 0.000 0.321 75 T C -1.475 173.311 174.700 0.144 0.000 1.184 75 T CA -0.374 61.822 62.100 0.161 0.000 1.050 75 T CB 1.980 71.001 68.868 0.255 0.000 1.159 75 T HN 0.954 nan 8.240 nan 0.000 0.469 76 T N 4.033 118.651 114.554 0.106 0.000 2.937 76 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 76 T C -1.611 173.201 174.700 0.187 0.000 0.991 76 T CA -0.347 61.837 62.100 0.140 0.000 0.990 76 T CB 0.804 69.725 68.868 0.089 0.000 0.991 76 T HN 0.657 nan 8.240 nan 0.000 0.440 77 Y N 6.893 127.327 120.300 0.224 0.000 2.553 77 Y HA 0.277 4.827 4.550 -0.001 0.000 0.369 77 Y C -1.438 174.607 175.900 0.243 0.000 0.964 77 Y CA -2.314 55.928 58.100 0.237 0.000 1.156 77 Y CB 1.163 39.784 38.460 0.267 0.000 1.218 77 Y HN 0.600 nan 8.280 nan 0.000 0.630 78 P HA -0.280 nan 4.420 nan 0.000 0.216 78 P C 0.987 178.400 177.300 0.188 0.000 1.167 78 P CA 1.776 65.072 63.100 0.326 0.000 0.914 78 P CB 0.213 32.043 31.700 0.216 0.000 0.793 79 A N -0.565 122.389 122.820 0.224 0.000 2.346 79 A HA 0.115 4.434 4.320 -0.001 0.000 0.242 79 A C 0.928 178.526 177.584 0.023 0.000 1.323 79 A CA 0.090 52.199 52.037 0.120 0.000 0.940 79 A CB -1.617 17.462 19.000 0.131 0.000 0.943 79 A HN 0.236 nan 8.150 nan 0.000 0.501 80 T N -0.854 113.665 114.554 -0.059 0.000 2.939 80 T HA 0.299 4.649 4.350 -0.001 0.000 0.312 80 T C 1.606 175.891 174.700 -0.692 0.000 1.064 80 T CA 1.820 63.591 62.100 -0.549 0.000 1.136 80 T CB 0.047 68.726 68.868 -0.315 0.000 1.035 80 T HN 1.780 nan 8.240 nan 0.000 0.538 81 G N 2.969 110.917 108.800 -1.420 0.000 2.253 81 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.251 81 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.251 81 G C 0.579 175.278 174.900 -0.335 0.000 0.998 81 G CA 1.133 45.782 45.100 -0.753 0.000 0.621 81 G HN 1.413 nan 8.290 nan 0.000 0.524 82 T N -2.106 112.301 114.554 -0.244 0.000 2.833 82 T HA 0.504 4.854 4.350 -0.001 0.000 0.312 82 T C 1.897 176.665 174.700 0.113 0.000 1.085 82 T CA 1.545 63.632 62.100 -0.023 0.000 0.955 82 T CB 0.495 69.368 68.868 0.009 0.000 1.353 82 T HN 0.913 nan 8.240 nan 0.000 0.544 83 T N -2.662 111.959 114.554 0.111 0.000 3.088 83 T HA 0.125 4.475 4.350 -0.001 0.000 0.259 83 T C 1.076 175.875 174.700 0.166 0.000 1.122 83 T CA 0.296 62.475 62.100 0.132 0.000 1.095 83 T CB -0.684 68.236 68.868 0.086 0.000 0.930 83 T HN 0.657 nan 8.240 nan 0.000 0.508 84 T N 3.031 117.701 114.554 0.194 0.000 2.871 84 T HA 0.193 4.543 4.350 -0.001 0.000 0.296 84 T C 0.041 174.926 174.700 0.309 0.000 0.998 84 T CA -0.213 62.023 62.100 0.228 0.000 1.162 84 T CB 0.029 69.042 68.868 0.241 0.000 0.947 84 T HN 0.206 nan 8.240 nan 0.000 0.536 85 R N 3.213 123.848 120.500 0.226 0.000 2.787 85 R HA 0.476 4.816 4.340 -0.001 0.000 0.271 85 R C 0.123 176.544 176.300 0.201 0.000 0.993 85 R CA -0.731 55.492 56.100 0.205 0.000 0.993 85 R CB 1.636 32.006 30.300 0.116 0.000 1.155 85 R HN 0.550 nan 8.270 nan 0.000 0.486 86 S N 0.252 116.068 115.700 0.193 0.000 2.580 86 S HA 0.176 4.646 4.470 -0.001 0.000 0.274 86 S C -0.362 174.290 174.600 0.086 0.000 1.329 86 S CA -0.523 57.756 58.200 0.133 0.000 1.036 86 S CB 1.134 64.423 63.200 0.148 0.000 0.919 86 S HN 0.341 nan 8.310 nan 0.000 0.515 87 V N 2.439 122.388 119.914 0.059 0.000 2.459 87 V HA 0.796 4.916 4.120 -0.001 0.000 0.295 87 V C -0.369 175.772 176.094 0.079 0.000 1.029 87 V CA -0.657 61.673 62.300 0.051 0.000 0.874 87 V CB 1.103 32.920 31.823 -0.009 0.000 0.985 87 V HN 0.948 nan 8.190 nan 0.000 0.438 88 A N 6.723 129.615 122.820 0.120 0.000 2.287 88 A HA 0.815 5.135 4.320 -0.001 0.000 0.317 88 A C -0.579 177.109 177.584 0.172 0.000 1.220 88 A CA -0.247 51.887 52.037 0.162 0.000 0.835 88 A CB 1.311 20.423 19.000 0.187 0.000 1.180 88 A HN 1.816 nan 8.150 nan 0.000 0.500 89 V N 0.478 120.489 119.914 0.162 0.000 2.656 89 V HA 0.730 4.850 4.120 -0.001 0.000 0.307 89 V C -0.239 175.996 176.094 0.236 0.000 1.051 89 V CA -1.022 61.356 62.300 0.131 0.000 0.893 89 V CB 1.626 33.426 31.823 -0.039 0.000 0.999 89 V HN 0.926 nan 8.190 nan 0.000 0.426 90 R N 4.538 125.189 120.500 0.252 0.000 2.229 90 R HA 0.626 4.966 4.340 -0.001 0.000 0.332 90 R C -0.080 176.396 176.300 0.294 0.000 0.989 90 R CA -0.663 55.598 56.100 0.267 0.000 0.842 90 R CB 0.953 31.390 30.300 0.229 0.000 1.119 90 R HN 0.962 nan 8.270 nan 0.000 0.456 91 I N 1.202 121.963 120.570 0.319 0.000 2.823 91 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 91 I C 1.010 177.283 176.117 0.260 0.000 1.091 91 I CA -0.538 60.944 61.300 0.303 0.000 1.365 91 I CB 1.146 39.308 38.000 0.270 0.000 1.427 91 I HN 0.630 nan 8.210 nan 0.000 0.583 92 K N 1.893 122.429 120.400 0.225 0.000 2.054 92 K HA 0.107 4.426 4.320 -0.001 0.000 0.207 92 K C 0.559 177.286 176.600 0.213 0.000 1.031 92 K CA 0.539 56.929 56.287 0.172 0.000 0.952 92 K CB 0.212 32.770 32.500 0.097 0.000 0.775 92 K HN 0.655 nan 8.250 nan 0.000 0.447 93 Q N 0.925 120.863 119.800 0.230 0.000 2.340 93 Q HA 0.278 4.618 4.340 -0.001 0.000 0.259 93 Q C -1.284 174.941 176.000 0.375 0.000 0.964 93 Q CA -0.231 55.726 55.803 0.257 0.000 0.900 93 Q CB 1.797 30.635 28.738 0.168 0.000 1.228 93 Q HN 0.419 nan 8.270 nan 0.000 0.449 94 A N 2.861 125.921 122.820 0.399 0.000 2.899 94 A HA 0.426 4.745 4.320 -0.001 0.000 0.287 94 A C 0.552 178.319 177.584 0.305 0.000 1.715 94 A CA -0.087 52.185 52.037 0.392 0.000 1.393 94 A CB -0.468 18.820 19.000 0.480 0.000 1.070 94 A HN 0.716 nan 8.150 nan 0.000 0.587 95 A N 2.924 125.894 122.820 0.251 0.000 2.507 95 A HA 0.344 4.664 4.320 -0.001 0.000 0.235 95 A C 0.647 178.068 177.584 -0.272 0.000 1.070 95 A CA 0.108 52.098 52.037 -0.078 0.000 0.768 95 A CB 0.088 18.968 19.000 -0.201 0.000 1.011 95 A HN 0.775 nan 8.150 nan 0.000 0.502 96 K N 0.284 120.388 120.400 -0.493 0.000 2.219 96 K HA 0.478 4.798 4.320 -0.001 0.000 0.258 96 K C 0.704 177.117 176.600 -0.311 0.000 1.008 96 K CA 0.632 56.569 56.287 -0.583 0.000 0.928 96 K CB 0.836 32.914 32.500 -0.702 0.000 0.983 96 K HN 0.856 nan 8.250 nan 0.000 0.484 97 G N -0.714 107.937 108.800 -0.249 0.000 3.058 97 G HA2 0.660 4.619 3.960 -0.001 0.000 0.282 97 G HA3 0.660 4.619 3.960 -0.001 0.000 0.282 97 G C -0.289 174.554 174.900 -0.095 0.000 1.248 97 G CA -0.371 44.652 45.100 -0.127 0.000 0.822 97 G HN 0.830 nan 8.290 nan 0.000 0.579 98 G N -1.603 107.175 108.800 -0.036 0.000 2.741 98 G HA2 0.307 4.266 3.960 -0.001 0.000 0.222 98 G HA3 0.307 4.266 3.960 -0.001 0.000 0.222 98 G C 1.162 175.999 174.900 -0.105 0.000 1.364 98 G CA 0.877 45.954 45.100 -0.039 0.000 0.866 98 G HN 1.909 nan 8.290 nan 0.000 0.555 99 A N -0.720 122.043 122.820 -0.096 0.000 1.929 99 A HA 0.158 4.477 4.320 -0.001 0.000 0.216 99 A C 2.372 179.870 177.584 -0.142 0.000 1.176 99 A CA 2.365 54.318 52.037 -0.139 0.000 0.628 99 A CB -0.259 18.708 19.000 -0.055 0.000 0.816 99 A HN 0.918 nan 8.150 nan 0.000 0.444 100 R N -1.143 119.305 120.500 -0.087 0.000 2.066 100 R HA 0.217 4.557 4.340 -0.001 0.000 0.224 100 R C 0.676 176.909 176.300 -0.112 0.000 1.122 100 R CA 1.012 57.064 56.100 -0.080 0.000 0.974 100 R CB -0.029 30.247 30.300 -0.041 0.000 0.871 100 R HN 0.802 nan 8.270 nan 0.000 0.435 101 G N 1.560 110.284 108.800 -0.127 0.000 3.043 101 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.239 101 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.239 101 G C -0.862 173.910 174.900 -0.213 0.000 1.042 101 G CA 0.047 45.047 45.100 -0.167 0.000 1.189 101 G HN 0.491 nan 8.290 nan 0.000 0.578 102 Q N -0.941 118.714 119.800 -0.243 0.000 2.687 102 Q HA 0.775 5.114 4.340 -0.001 0.000 0.305 102 Q C -0.669 175.120 176.000 -0.353 0.000 1.006 102 Q CA -1.532 54.119 55.803 -0.254 0.000 0.763 102 Q CB 1.551 30.232 28.738 -0.095 0.000 1.506 102 Q HN 0.318 nan 8.270 nan 0.000 0.459 103 W N 0.391 121.643 121.300 -0.081 0.000 2.313 103 W HA 0.648 5.308 4.660 -0.001 0.000 0.328 103 W C 0.155 176.562 176.519 -0.187 0.000 1.197 103 W CA -0.460 56.815 57.345 -0.117 0.000 1.235 103 W CB 1.304 30.722 29.460 -0.069 0.000 1.158 103 W HN 0.737 nan 8.180 nan 0.000 0.578 104 A N 2.175 124.993 122.820 -0.003 0.000 2.313 104 A HA 0.839 5.158 4.320 -0.001 0.000 0.261 104 A C 0.534 177.901 177.584 -0.362 0.000 1.090 104 A CA 0.571 52.527 52.037 -0.136 0.000 0.807 104 A CB 0.036 18.877 19.000 -0.265 0.000 1.055 104 A HN 1.378 nan 8.150 nan 0.000 0.492 105 G N -0.711 107.833 108.800 -0.428 0.000 2.384 105 G HA2 0.405 4.364 3.960 -0.001 0.000 0.668 105 G HA3 0.405 4.364 3.960 -0.001 0.000 0.668 105 G C -0.134 174.433 174.900 -0.555 0.000 1.280 105 G CA -0.111 44.383 45.100 -1.010 0.000 0.992 105 G HN 2.009 nan 8.290 nan 0.000 0.512 106 S N -0.224 115.245 115.700 -0.385 0.000 2.645 106 S HA 0.844 5.313 4.470 -0.001 0.000 0.266 106 S C 1.547 176.129 174.600 -0.030 0.000 1.258 106 S CA 0.862 59.027 58.200 -0.059 0.000 0.990 106 S CB 1.157 64.425 63.200 0.114 0.000 0.967 106 S HN 2.900 nan 8.310 nan 0.000 0.556 107 G N 1.108 109.923 108.800 0.025 0.000 2.556 107 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.283 107 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.283 107 G C 0.739 175.648 174.900 0.015 0.000 1.177 107 G CA 0.440 45.565 45.100 0.042 0.000 0.978 107 G HN 1.908 nan 8.290 nan 0.000 0.554 108 A N 0.764 123.606 122.820 0.037 0.000 2.302 108 A HA 0.653 4.973 4.320 -0.001 0.000 0.219 108 A C 1.971 179.584 177.584 0.048 0.000 1.243 108 A CA 1.664 53.730 52.037 0.047 0.000 0.856 108 A CB -0.997 18.043 19.000 0.067 0.000 0.893 108 A HN 2.882 nan 8.150 nan 0.000 0.491 109 G N -1.234 107.530 108.800 -0.060 0.000 2.710 109 G HA2 0.016 3.976 3.960 -0.001 0.000 0.668 109 G HA3 0.016 3.976 3.960 -0.001 0.000 0.668 109 G C -0.702 174.139 174.900 -0.098 0.000 1.320 109 G CA -0.522 44.448 45.100 -0.216 0.000 0.860 109 G HN 0.507 nan 8.290 nan 0.000 0.538 110 F N 1.317 121.280 119.950 0.021 0.000 2.347 110 F HA 0.493 5.019 4.527 -0.001 0.000 0.366 110 F C 0.798 176.389 175.800 -0.349 0.000 1.107 110 F CA -1.450 56.486 58.000 -0.107 0.000 1.058 110 F CB 1.342 40.328 39.000 -0.023 0.000 1.236 110 F HN 0.512 nan 8.300 nan 0.000 0.456 111 E N 3.481 123.354 120.200 -0.545 0.000 2.413 111 E HA 0.171 4.520 4.350 -0.001 0.000 0.263 111 E C -0.067 176.095 176.600 -0.730 0.000 1.015 111 E CA -0.144 55.451 56.400 -1.342 0.000 0.916 111 E CB 0.786 29.921 29.700 -0.941 0.000 0.947 111 E HN 0.338 nan 8.360 nan 0.000 0.440 112 R N 1.240 121.250 120.500 -0.818 0.000 2.437 112 R HA 0.399 4.739 4.340 -0.001 0.000 0.310 112 R C -0.417 175.884 176.300 0.001 0.000 0.955 112 R CA -0.748 55.287 56.100 -0.108 0.000 0.851 112 R CB 1.555 32.042 30.300 0.311 0.000 1.161 112 R HN 0.524 nan 8.270 nan 0.000 0.446 113 A N 2.863 125.687 122.820 0.007 0.000 2.492 113 A HA 0.057 4.376 4.320 -0.001 0.000 0.236 113 A C 0.257 177.909 177.584 0.113 0.000 1.078 113 A CA -0.085 51.973 52.037 0.034 0.000 0.773 113 A CB 0.139 19.135 19.000 -0.006 0.000 1.023 113 A HN 0.658 nan 8.150 nan 0.000 0.504 114 E N 0.318 120.584 120.200 0.111 0.000 2.415 114 E HA 0.322 4.672 4.350 -0.001 0.000 0.262 114 E C 0.905 177.573 176.600 0.114 0.000 1.038 114 E CA 0.782 57.263 56.400 0.136 0.000 0.921 114 E CB 0.178 29.940 29.700 0.104 0.000 0.950 114 E HN 1.330 nan 8.360 nan 0.000 0.438 115 G N 2.270 111.161 108.800 0.150 0.000 2.386 115 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.295 115 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.295 115 G C 0.314 175.255 174.900 0.069 0.000 0.979 115 G CA 0.605 45.785 45.100 0.133 0.000 1.193 115 G HN 0.379 nan 8.290 nan 0.000 0.508 116 S N -0.907 114.811 115.700 0.030 0.000 2.730 116 S HA 0.433 4.903 4.470 -0.001 0.000 0.244 116 S C -0.195 174.062 174.600 -0.572 0.000 1.022 116 S CA -0.110 57.925 58.200 -0.274 0.000 1.014 116 S CB 0.557 63.516 63.200 -0.403 0.000 0.963 116 S HN 0.561 nan 8.310 nan 0.000 0.540 117 Y N 0.140 120.529 120.300 0.150 0.000 2.534 117 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 117 Y C -0.544 175.467 175.900 0.184 0.000 1.031 117 Y CA -1.122 57.080 58.100 0.169 0.000 1.022 117 Y CB 1.186 39.825 38.460 0.298 0.000 1.292 117 Y HN -0.048 nan 8.280 nan 0.000 0.459 118 I N 2.166 122.909 120.570 0.289 0.000 2.545 118 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 118 I C -1.399 174.846 176.117 0.214 0.000 1.040 118 I CA -0.841 60.608 61.300 0.249 0.000 1.068 118 I CB 1.869 39.961 38.000 0.154 0.000 1.251 118 I HN 0.523 nan 8.210 nan 0.000 0.424 119 Y N 5.948 126.372 120.300 0.207 0.000 2.377 119 Y HA 0.643 5.192 4.550 -0.001 0.000 0.339 119 Y C -0.290 175.685 175.900 0.126 0.000 1.011 119 Y CA -0.644 57.566 58.100 0.184 0.000 1.093 119 Y CB 2.162 40.689 38.460 0.111 0.000 1.201 119 Y HN 0.358 nan 8.280 nan 0.000 0.455 120 I N 2.996 123.718 120.570 0.254 0.000 2.512 120 I HA 0.850 5.019 4.170 -0.001 0.000 0.287 120 I C -1.517 174.699 176.117 0.165 0.000 1.069 120 I CA -0.308 61.096 61.300 0.174 0.000 1.056 120 I CB 0.828 38.902 38.000 0.123 0.000 1.229 120 I HN 0.699 nan 8.210 nan 0.000 0.429 121 A N 7.900 130.789 122.820 0.116 0.000 2.604 121 A HA 0.824 5.144 4.320 -0.001 0.000 0.295 121 A C -3.023 174.541 177.584 -0.034 0.000 1.067 121 A CA -1.268 50.806 52.037 0.061 0.000 0.683 121 A CB 1.642 20.688 19.000 0.076 0.000 1.281 121 A HN 0.410 nan 8.150 nan 0.000 0.407 122 P HA 0.016 nan 4.420 nan 0.000 0.266 122 P C -0.464 176.753 177.300 -0.138 0.000 1.195 122 P CA 0.069 62.947 63.100 -0.370 0.000 0.768 122 P CB 0.353 31.470 31.700 -0.971 0.000 0.838 123 N N 2.932 121.602 118.700 -0.050 0.000 2.971 123 N HA -0.043 4.697 4.740 -0.001 0.000 0.294 123 N C 0.263 175.771 175.510 -0.003 0.000 1.210 123 N CA -0.011 53.028 53.050 -0.018 0.000 1.157 123 N CB -1.208 37.285 38.487 0.010 0.000 1.450 123 N HN 0.307 nan 8.380 nan 0.000 0.527 124 N N 0.227 118.919 118.700 -0.012 0.000 2.184 124 N HA 0.185 4.924 4.740 -0.001 0.000 0.234 124 N C 0.867 176.419 175.510 0.071 0.000 1.282 124 N CA 0.182 53.251 53.050 0.032 0.000 0.877 124 N CB 0.199 38.707 38.487 0.035 0.000 1.184 124 N HN 0.191 nan 8.380 nan 0.000 0.510 125 G N 0.424 109.245 108.800 0.036 0.000 2.176 125 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.232 125 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.232 125 G C 0.651 175.617 174.900 0.110 0.000 0.986 125 G CA 0.269 45.392 45.100 0.038 0.000 0.643 125 G HN 0.307 nan 8.290 nan 0.000 0.522 126 L N 0.684 121.976 121.223 0.115 0.000 2.129 126 L HA 0.145 4.485 4.340 -0.001 0.000 0.212 126 L C 2.377 179.287 176.870 0.066 0.000 1.087 126 L CA 2.385 57.306 54.840 0.136 0.000 0.757 126 L CB -0.299 41.806 42.059 0.078 0.000 0.896 126 L HN 0.464 nan 8.230 nan 0.000 0.434 127 L N -1.874 119.324 121.223 -0.041 0.000 2.591 127 L HA -0.001 4.338 4.340 -0.001 0.000 0.228 127 L C 1.997 178.740 176.870 -0.212 0.000 1.133 127 L CA 0.226 54.979 54.840 -0.145 0.000 0.880 127 L CB -0.871 41.083 42.059 -0.174 0.000 1.033 127 L HN 0.147 nan 8.230 nan 0.000 0.450 128 T N 0.023 114.403 114.554 -0.289 0.000 2.620 128 T HA -0.266 4.084 4.350 -0.001 0.000 0.267 128 T C 1.977 176.480 174.700 -0.328 0.000 1.044 128 T CA 2.510 64.323 62.100 -0.478 0.000 1.161 128 T CB -0.320 67.822 68.868 -1.209 0.000 0.862 128 T HN 0.589 nan 8.240 nan 0.000 0.438 129 T N -0.158 114.262 114.554 -0.223 0.000 3.014 129 T HA 0.090 4.440 4.350 -0.001 0.000 0.263 129 T C 2.034 176.664 174.700 -0.117 0.000 1.078 129 T CA 0.459 62.485 62.100 -0.122 0.000 1.135 129 T CB -0.611 68.251 68.868 -0.010 0.000 0.895 129 T HN 0.198 nan 8.240 nan 0.000 0.480 130 V N 2.064 121.890 119.914 -0.147 0.000 2.287 130 V HA -0.113 4.007 4.120 -0.001 0.000 0.248 130 V C 2.703 178.757 176.094 -0.067 0.000 1.053 130 V CA 1.751 63.959 62.300 -0.154 0.000 1.027 130 V CB -0.724 30.761 31.823 -0.563 0.000 0.646 130 V HN 0.479 nan 8.190 nan 0.000 0.447 131 L N -0.753 120.400 121.223 -0.117 0.000 2.109 131 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 131 L C 2.493 179.365 176.870 0.002 0.000 1.086 131 L CA 1.447 56.277 54.840 -0.017 0.000 0.760 131 L CB -0.688 41.330 42.059 -0.069 0.000 0.910 131 L HN 0.339 nan 8.230 nan 0.000 0.437 132 E N 0.214 120.372 120.200 -0.070 0.000 2.051 132 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 132 E C 2.121 178.655 176.600 -0.109 0.000 0.991 132 E CA 1.406 57.757 56.400 -0.082 0.000 0.799 132 E CB 0.140 29.774 29.700 -0.108 0.000 0.748 132 E HN 0.336 nan 8.360 nan 0.000 0.449 133 E N -0.674 119.421 120.200 -0.175 0.000 2.076 133 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 133 E C 1.728 178.126 176.600 -0.338 0.000 0.979 133 E CA 1.035 57.244 56.400 -0.319 0.000 0.807 133 E CB 0.145 29.546 29.700 -0.497 0.000 0.761 133 E HN 0.319 nan 8.360 nan 0.000 0.454 134 H N -1.271 117.778 119.070 -0.034 0.000 2.639 134 H HA 0.296 4.852 4.556 -0.001 0.000 0.267 134 H C 1.134 176.492 175.328 0.051 0.000 0.958 134 H CA 0.724 56.779 56.048 0.012 0.000 1.221 134 H CB 0.453 30.228 29.762 0.021 0.000 1.446 134 H HN 0.207 nan 8.280 nan 0.000 0.512 135 G N 1.226 110.117 108.800 0.151 0.000 2.752 135 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.234 135 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.234 135 G C -0.807 174.259 174.900 0.277 0.000 1.367 135 G CA 0.051 45.240 45.100 0.148 0.000 0.879 135 G HN 0.589 nan 8.290 nan 0.000 0.563 136 Y N -3.459 116.867 120.300 0.043 0.000 2.565 136 Y HA 0.663 5.212 4.550 -0.001 0.000 0.330 136 Y C 0.446 176.366 175.900 0.033 0.000 1.150 136 Y CA -1.017 57.113 58.100 0.050 0.000 1.055 136 Y CB 0.462 38.939 38.460 0.027 0.000 1.337 136 Y HN 0.487 nan 8.280 nan 0.000 0.457 137 L N 1.374 122.644 121.223 0.078 0.000 2.253 137 L HA 0.269 4.609 4.340 -0.001 0.000 0.205 137 L C 0.042 176.924 176.870 0.020 0.000 1.078 137 L CA 0.710 55.542 54.840 -0.012 0.000 0.805 137 L CB 0.120 42.209 42.059 0.051 0.000 0.963 137 L HN 0.796 nan 8.230 nan 0.000 0.459 138 E N -0.254 120.044 120.200 0.164 0.000 2.331 138 E HA 0.746 5.096 4.350 -0.001 0.000 0.275 138 E C -1.300 175.320 176.600 0.032 0.000 0.895 138 E CA -0.981 55.450 56.400 0.053 0.000 0.753 138 E CB 2.512 32.257 29.700 0.076 0.000 1.216 138 E HN -0.036 nan 8.360 nan 0.000 0.434 139 A N 2.262 124.904 122.820 -0.298 0.000 2.422 139 A HA 0.694 5.014 4.320 -0.001 0.000 0.302 139 A C -1.906 175.330 177.584 -0.580 0.000 1.041 139 A CA -0.635 51.223 52.037 -0.299 0.000 0.708 139 A CB 0.871 19.732 19.000 -0.232 0.000 1.257 139 A HN 0.549 nan 8.150 nan 0.000 0.414 140 Y N 0.040 120.364 120.300 0.040 0.000 2.492 140 Y HA 0.463 5.013 4.550 -0.001 0.000 0.346 140 Y C 0.201 176.118 175.900 0.028 0.000 0.997 140 Y CA -0.688 57.436 58.100 0.040 0.000 1.025 140 Y CB 1.853 40.348 38.460 0.059 0.000 1.263 140 Y HN 0.794 nan 8.280 nan 0.000 0.454 141 E N 1.776 122.086 120.200 0.184 0.000 2.344 141 E HA 0.333 4.683 4.350 -0.001 0.000 0.270 141 E C -1.185 175.489 176.600 0.122 0.000 1.021 141 E CA -0.322 56.149 56.400 0.118 0.000 0.887 141 E CB 0.822 30.573 29.700 0.086 0.000 0.997 141 E HN 0.475 nan 8.360 nan 0.000 0.429 142 V N 5.462 125.431 119.914 0.092 0.000 2.372 142 V HA 0.101 4.221 4.120 -0.001 0.000 0.261 142 V C 1.024 177.130 176.094 0.020 0.000 1.055 142 V CA 0.512 62.846 62.300 0.057 0.000 0.930 142 V CB 0.534 32.386 31.823 0.048 0.000 1.031 142 V HN 0.946 nan 8.190 nan 0.000 0.479 143 T N -0.497 114.061 114.554 0.006 0.000 3.028 143 T HA 0.104 4.454 4.350 -0.001 0.000 0.262 143 T C 0.901 175.577 174.700 -0.040 0.000 0.916 143 T CA 0.446 62.539 62.100 -0.012 0.000 0.873 143 T CB 0.305 69.181 68.868 0.014 0.000 1.232 143 T HN 0.512 nan 8.240 nan 0.000 0.529 144 S N 3.837 119.508 115.700 -0.047 0.000 2.525 144 S HA 0.228 4.697 4.470 -0.001 0.000 0.285 144 S C -1.111 173.406 174.600 -0.138 0.000 1.283 144 S CA -1.121 57.038 58.200 -0.068 0.000 1.072 144 S CB 0.899 64.079 63.200 -0.033 0.000 0.867 144 S HN 0.155 nan 8.310 nan 0.000 0.492 145 P HA -0.123 nan 4.420 nan 0.000 0.222 145 P C 0.753 177.934 177.300 -0.199 0.000 1.142 145 P CA 1.102 64.125 63.100 -0.129 0.000 0.788 145 P CB 0.079 31.733 31.700 -0.077 0.000 0.767 146 K N -0.124 120.125 120.400 -0.251 0.000 2.211 146 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 146 K C 1.822 177.907 176.600 -0.857 0.000 1.050 146 K CA 1.671 57.697 56.287 -0.436 0.000 0.945 146 K CB -0.163 32.134 32.500 -0.337 0.000 0.732 146 K HN 0.218 nan 8.250 nan 0.000 0.451 147 V N -1.716 117.760 119.914 -0.729 0.000 3.604 147 V HA 0.262 4.381 4.120 -0.001 0.000 0.277 147 V C 0.574 176.469 176.094 -0.332 0.000 1.399 147 V CA -0.438 61.418 62.300 -0.741 0.000 1.034 147 V CB -0.271 31.152 31.823 -0.666 0.000 0.824 147 V HN 0.145 nan 8.190 nan 0.000 0.439 148 I N -2.472 117.948 120.570 -0.250 0.000 2.957 148 I HA 0.790 4.960 4.170 -0.001 0.000 0.310 148 I C -2.891 173.142 176.117 -0.141 0.000 1.063 148 I CA -2.832 58.367 61.300 -0.169 0.000 1.033 148 I CB 1.670 39.572 38.000 -0.163 0.000 1.230 148 I HN -0.172 nan 8.210 nan 0.000 0.447 149 P HA 0.164 nan 4.420 nan 0.000 0.268 149 P C -0.168 177.084 177.300 -0.080 0.000 1.205 149 P CA -0.013 63.035 63.100 -0.087 0.000 0.771 149 P CB 0.619 32.274 31.700 -0.075 0.000 0.858 150 E N 0.775 120.940 120.200 -0.058 0.000 2.204 150 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 150 E C 0.154 176.737 176.600 -0.028 0.000 0.989 150 E CA 1.098 57.472 56.400 -0.043 0.000 0.824 150 E CB 0.039 29.720 29.700 -0.032 0.000 0.756 150 E HN 0.539 nan 8.360 nan 0.000 0.477 151 Q N 0.976 120.762 119.800 -0.022 0.000 2.798 151 Q HA 0.201 4.540 4.340 -0.001 0.000 0.250 151 Q C -2.469 173.534 176.000 0.006 0.000 1.006 151 Q CA -1.697 54.105 55.803 -0.001 0.000 0.759 151 Q CB 1.564 30.307 28.738 0.009 0.000 1.201 151 Q HN 0.043 nan 8.270 nan 0.000 0.486 152 P HA -0.040 nan 4.420 nan 0.000 0.268 152 P C -0.326 177.053 177.300 0.131 0.000 1.204 152 P CA -0.186 62.919 63.100 0.007 0.000 0.768 152 P CB 0.933 32.560 31.700 -0.122 0.000 0.842 153 E N 5.080 125.364 120.200 0.139 0.000 2.406 153 E HA 0.034 4.383 4.350 -0.001 0.000 0.258 153 E C -1.703 175.052 176.600 0.258 0.000 1.043 153 E CA -1.499 55.007 56.400 0.176 0.000 0.929 153 E CB 0.230 30.038 29.700 0.180 0.000 0.969 153 E HN 0.268 nan 8.360 nan 0.000 0.462 154 P HA -0.076 nan 4.420 nan 0.000 0.223 154 P C 0.598 177.822 177.300 -0.127 0.000 1.151 154 P CA 1.134 64.222 63.100 -0.020 0.000 0.787 154 P CB 0.207 31.883 31.700 -0.040 0.000 0.788 155 T N -6.206 108.356 114.554 0.013 0.000 3.122 155 T HA 0.159 4.508 4.350 -0.001 0.000 0.250 155 T C 0.273 175.043 174.700 0.117 0.000 1.067 155 T CA -0.051 62.049 62.100 0.001 0.000 0.966 155 T CB -0.601 68.257 68.868 -0.018 0.000 1.002 155 T HN -0.149 nan 8.240 nan 0.000 0.542 156 F N 1.345 121.330 119.950 0.059 0.000 2.619 156 F HA 0.450 4.976 4.527 -0.000 0.000 0.382 156 F C -0.074 175.826 175.800 0.167 0.000 1.466 156 F CA -2.746 55.316 58.000 0.103 0.000 1.137 156 F CB -0.050 39.002 39.000 0.086 0.000 1.205 156 F HN -0.012 nan 8.300 nan 0.000 0.525 157 Y N -0.115 120.202 120.300 0.028 0.000 2.315 157 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 157 Y C 2.512 178.392 175.900 -0.033 0.000 1.154 157 Y CA 1.326 59.249 58.100 -0.295 0.000 1.229 157 Y CB -0.880 36.946 38.460 -1.057 0.000 0.980 157 Y HN 0.119 nan 8.280 nan 0.000 0.540 158 S N -0.515 115.441 115.700 0.425 0.000 2.370 158 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 158 S C 2.195 176.877 174.600 0.136 0.000 1.033 158 S CA 1.476 59.952 58.200 0.460 0.000 1.011 158 S CB -0.185 63.335 63.200 0.534 0.000 0.852 158 S HN 0.441 nan 8.310 nan 0.000 0.457 159 R N 0.949 121.304 120.500 -0.241 0.000 2.062 159 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 159 R C 2.107 178.265 176.300 -0.238 0.000 1.136 159 R CA 1.368 57.190 56.100 -0.462 0.000 0.948 159 R CB -0.101 29.545 30.300 -1.089 0.000 0.845 159 R HN 0.316 nan 8.270 nan 0.000 0.430 160 E N -0.157 119.928 120.200 -0.192 0.000 2.107 160 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 160 E C 1.761 178.262 176.600 -0.166 0.000 0.982 160 E CA 0.948 57.242 56.400 -0.176 0.000 0.809 160 E CB 0.124 29.707 29.700 -0.194 0.000 0.756 160 E HN 0.381 nan 8.360 nan 0.000 0.459 161 M N -0.159 119.368 119.600 -0.122 0.000 2.337 161 M HA 0.112 4.592 4.480 -0.001 0.000 0.256 161 M C 1.762 178.123 176.300 0.103 0.000 1.075 161 M CA 0.245 55.518 55.300 -0.044 0.000 1.024 161 M CB 0.679 33.256 32.600 -0.038 0.000 1.429 161 M HN -0.095 nan 8.290 nan 0.000 0.497 162 V N -0.763 119.224 119.914 0.121 0.000 2.950 162 V HA 0.273 4.393 4.120 -0.001 0.000 0.231 162 V C 2.369 178.471 176.094 0.014 0.000 1.205 162 V CA 1.078 63.451 62.300 0.122 0.000 1.239 162 V CB -0.840 31.119 31.823 0.226 0.000 1.050 162 V HN 0.290 nan 8.190 nan 0.000 0.498 163 A N 0.669 123.462 122.820 -0.045 0.000 1.851 163 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 163 A C 2.132 179.599 177.584 -0.194 0.000 1.195 163 A CA 2.259 54.172 52.037 -0.207 0.000 0.622 163 A CB -0.682 18.151 19.000 -0.278 0.000 0.831 163 A HN 0.459 nan 8.150 nan 0.000 0.444 164 I N 0.490 120.972 120.570 -0.147 0.000 2.099 164 I HA -0.188 3.982 4.170 -0.001 0.000 0.239 164 I C -0.426 175.671 176.117 -0.033 0.000 1.066 164 I CA 1.864 63.100 61.300 -0.106 0.000 1.324 164 I CB -1.117 36.835 38.000 -0.079 0.000 1.037 164 I HN 0.285 nan 8.210 nan 0.000 0.401 165 P HA -0.134 nan 4.420 nan 0.000 0.220 165 P C 1.710 179.011 177.300 0.002 0.000 1.148 165 P CA 1.851 64.951 63.100 -0.000 0.000 0.803 165 P CB -0.210 31.467 31.700 -0.038 0.000 0.782 166 S N 0.267 115.944 115.700 -0.039 0.000 2.399 166 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 166 S C 2.204 176.744 174.600 -0.101 0.000 1.022 166 S CA 1.226 59.390 58.200 -0.060 0.000 0.983 166 S CB -1.382 61.761 63.200 -0.095 0.000 0.803 166 S HN 0.144 nan 8.310 nan 0.000 0.480 167 A N 2.043 124.770 122.820 -0.154 0.000 1.898 167 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 167 A C 2.190 179.654 177.584 -0.201 0.000 1.181 167 A CA 1.388 53.293 52.037 -0.220 0.000 0.620 167 A CB -1.135 17.686 19.000 -0.299 0.000 0.819 167 A HN 0.704 nan 8.150 nan 0.000 0.442 168 H N -0.355 118.646 119.070 -0.116 0.000 2.387 168 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 168 H C 2.081 177.424 175.328 0.024 0.000 1.090 168 H CA 1.716 57.712 56.048 -0.085 0.000 1.332 168 H CB -0.212 29.406 29.762 -0.241 0.000 1.386 168 H HN 0.406 nan 8.280 nan 0.000 0.516 169 L N 0.081 121.380 121.223 0.127 0.000 2.056 169 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 169 L C 2.890 179.787 176.870 0.045 0.000 1.078 169 L CA 0.889 55.800 54.840 0.118 0.000 0.749 169 L CB -0.389 41.722 42.059 0.087 0.000 0.901 169 L HN 0.196 nan 8.230 nan 0.000 0.433 170 A N -0.146 122.664 122.820 -0.018 0.000 1.972 170 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 170 A C 2.371 179.933 177.584 -0.036 0.000 1.169 170 A CA 1.513 53.517 52.037 -0.054 0.000 0.635 170 A CB -0.580 18.356 19.000 -0.107 0.000 0.810 170 A HN 0.392 nan 8.150 nan 0.000 0.446 171 A N -1.917 120.887 122.820 -0.027 0.000 2.206 171 A HA 0.386 4.706 4.320 -0.001 0.000 0.211 171 A C 1.777 179.386 177.584 0.042 0.000 1.158 171 A CA 1.337 53.369 52.037 -0.009 0.000 0.761 171 A CB -0.807 18.168 19.000 -0.041 0.000 0.801 171 A HN 1.864 nan 8.150 nan 0.000 0.473 172 G N -2.106 106.734 108.800 0.066 0.000 2.159 172 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.227 172 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.227 172 G C 0.057 175.010 174.900 0.088 0.000 0.986 172 G CA -0.081 45.053 45.100 0.056 0.000 0.651 172 G HN 0.689 nan 8.290 nan 0.000 0.523 173 F N 2.905 122.864 119.950 0.015 0.000 2.590 173 F HA 0.460 4.986 4.527 -0.001 0.000 0.389 173 F C -1.300 174.486 175.800 -0.024 0.000 1.049 173 F CA -1.349 56.655 58.000 0.007 0.000 1.199 173 F CB 0.489 39.511 39.000 0.038 0.000 1.058 173 F HN 0.006 nan 8.300 nan 0.000 0.556 174 P HA -0.103 nan 4.420 nan 0.000 0.261 174 P C 0.619 177.749 177.300 -0.283 0.000 1.183 174 P CA 0.041 62.913 63.100 -0.379 0.000 0.761 174 P CB 0.595 32.024 31.700 -0.453 0.000 0.785 175 L N 4.786 125.935 121.223 -0.124 0.000 2.013 175 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 175 L C 1.969 178.583 176.870 -0.427 0.000 1.073 175 L CA 2.621 57.407 54.840 -0.090 0.000 0.753 175 L CB -1.458 40.633 42.059 0.054 0.000 0.890 175 L HN 0.427 nan 8.230 nan 0.000 0.432 176 S N -1.895 113.451 115.700 -0.590 0.000 2.595 176 S HA -0.074 4.396 4.470 -0.001 0.000 0.235 176 S C 1.346 175.591 174.600 -0.592 0.000 0.974 176 S CA 0.879 58.458 58.200 -1.035 0.000 0.942 176 S CB -0.616 62.321 63.200 -0.438 0.000 0.766 176 S HN 0.698 nan 8.310 nan 0.000 0.536 177 E N 0.670 120.652 120.200 -0.364 0.000 2.498 177 E HA 0.099 4.448 4.350 -0.001 0.000 0.203 177 E C 1.574 178.251 176.600 0.128 0.000 1.013 177 E CA 0.346 56.647 56.400 -0.164 0.000 0.927 177 E CB 0.727 30.217 29.700 -0.350 0.000 1.012 177 E HN 0.604 nan 8.360 nan 0.000 0.482 178 V N -2.140 117.841 119.914 0.113 0.000 3.041 178 V HA 0.245 4.365 4.120 -0.001 0.000 0.260 178 V C 0.870 176.998 176.094 0.055 0.000 1.105 178 V CA 0.964 63.339 62.300 0.125 0.000 1.125 178 V CB -0.197 31.682 31.823 0.095 0.000 0.730 178 V HN 0.180 nan 8.190 nan 0.000 0.479 179 G N 0.660 109.482 108.800 0.037 0.000 2.343 179 G HA2 0.294 4.254 3.960 -0.001 0.000 0.289 179 G HA3 0.294 4.254 3.960 -0.001 0.000 0.289 179 G C -0.656 174.319 174.900 0.125 0.000 1.295 179 G CA -0.736 44.406 45.100 0.070 0.000 0.869 179 G HN 0.770 nan 8.290 nan 0.000 0.522 180 R N 0.383 120.961 120.500 0.131 0.000 2.590 180 R HA 0.451 4.790 4.340 -0.001 0.000 0.274 180 R C -2.322 174.127 176.300 0.249 0.000 1.061 180 R CA -0.802 55.391 56.100 0.156 0.000 1.081 180 R CB 0.270 30.626 30.300 0.094 0.000 0.984 180 R HN 0.330 nan 8.270 nan 0.000 0.448 181 P HA 0.006 nan 4.420 nan 0.000 0.268 181 P C -0.717 176.583 177.300 -0.001 0.000 1.205 181 P CA 0.073 63.233 63.100 0.100 0.000 0.771 181 P CB 0.639 32.373 31.700 0.056 0.000 0.858 182 L N 2.605 123.778 121.223 -0.083 0.000 2.296 182 L HA 0.326 4.665 4.340 -0.001 0.000 0.286 182 L C 1.056 177.871 176.870 -0.092 0.000 1.023 182 L CA -0.789 54.001 54.840 -0.083 0.000 0.812 182 L CB 0.953 42.958 42.059 -0.090 0.000 1.223 182 L HN 0.322 nan 8.230 nan 0.000 0.421 183 E N 0.936 121.067 120.200 -0.114 0.000 2.425 183 E HA -0.113 4.237 4.350 -0.001 0.000 0.258 183 E C 0.283 176.813 176.600 -0.117 0.000 1.151 183 E CA 0.062 56.402 56.400 -0.100 0.000 0.958 183 E CB 0.727 30.353 29.700 -0.124 0.000 0.968 183 E HN 0.518 nan 8.360 nan 0.000 0.451 184 D N 0.428 120.836 120.400 0.014 0.000 2.123 184 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 184 D C 1.625 177.929 176.300 0.006 0.000 0.992 184 D CA 1.381 55.422 54.000 0.069 0.000 0.833 184 D CB 0.058 40.940 40.800 0.136 0.000 0.954 184 D HN 0.636 nan 8.370 nan 0.000 0.455 185 H N -0.372 118.709 119.070 0.018 0.000 2.546 185 H HA 0.099 4.654 4.556 -0.001 0.000 0.277 185 H C 0.963 176.291 175.328 0.001 0.000 1.004 185 H CA 0.783 56.834 56.048 0.005 0.000 1.231 185 H CB -0.129 29.637 29.762 0.007 0.000 1.382 185 H HN 0.306 nan 8.280 nan 0.000 0.580 186 E N 0.978 120.906 120.200 -0.453 0.000 2.478 186 E HA 0.166 4.515 4.350 -0.001 0.000 0.194 186 E C 0.134 176.660 176.600 -0.124 0.000 1.045 186 E CA -0.078 56.161 56.400 -0.267 0.000 0.868 186 E CB 0.454 29.974 29.700 -0.301 0.000 0.885 186 E HN 0.502 nan 8.360 nan 0.000 0.505 187 I N 2.262 122.762 120.570 -0.116 0.000 2.291 187 I HA 0.078 4.248 4.170 -0.001 0.000 0.290 187 I C -0.012 176.058 176.117 -0.078 0.000 1.050 187 I CA -0.641 60.594 61.300 -0.109 0.000 1.245 187 I CB 1.174 39.071 38.000 -0.172 0.000 1.405 187 I HN -0.231 nan 8.210 nan 0.000 0.478 188 V N 7.083 126.964 119.914 -0.055 0.000 2.763 188 V HA 0.116 4.235 4.120 -0.001 0.000 0.306 188 V C 0.431 176.477 176.094 -0.080 0.000 1.059 188 V CA 0.143 62.421 62.300 -0.035 0.000 1.138 188 V CB 0.641 32.464 31.823 0.000 0.000 0.940 188 V HN 0.673 nan 8.190 nan 0.000 0.489 189 R N 2.703 123.150 120.500 -0.090 0.000 2.807 189 R HA 0.648 4.987 4.340 -0.001 0.000 0.276 189 R C -0.582 175.649 176.300 -0.115 0.000 0.979 189 R CA -0.547 55.429 56.100 -0.207 0.000 0.928 189 R CB 1.745 31.901 30.300 -0.240 0.000 1.191 189 R HN 0.624 nan 8.270 nan 0.000 0.471 190 F N -0.796 119.145 119.950 -0.015 0.000 2.375 190 F HA 0.550 5.077 4.527 -0.000 0.000 0.317 190 F C 0.229 176.022 175.800 -0.011 0.000 1.124 190 F CA -1.329 56.665 58.000 -0.009 0.000 1.050 190 F CB 0.305 39.299 39.000 -0.010 0.000 1.314 190 F HN 0.212 nan 8.300 nan 0.000 0.511 191 N N 0.308 119.232 118.700 0.374 0.000 2.513 191 N HA 0.266 5.006 4.740 -0.001 0.000 0.268 191 N C -0.868 174.825 175.510 0.304 0.000 1.180 191 N CA -0.299 52.893 53.050 0.236 0.000 0.948 191 N CB 0.436 39.005 38.487 0.137 0.000 1.083 191 N HN 0.486 nan 8.380 nan 0.000 0.455 192 R N 2.663 123.259 120.500 0.161 0.000 2.651 192 R HA 0.289 4.628 4.340 -0.001 0.000 0.282 192 R C -2.250 174.092 176.300 0.070 0.000 1.565 192 R CA -1.393 54.787 56.100 0.133 0.000 1.661 192 R CB 0.451 30.801 30.300 0.083 0.000 1.189 192 R HN 0.442 nan 8.270 nan 0.000 0.621 193 P HA 0.061 nan 4.420 nan 0.000 0.267 193 P C -0.356 176.963 177.300 0.032 0.000 1.209 193 P CA 0.033 63.155 63.100 0.037 0.000 0.763 193 P CB 0.904 32.622 31.700 0.030 0.000 0.816 194 A N 3.157 125.992 122.820 0.026 0.000 2.271 194 A HA 0.377 4.697 4.320 -0.001 0.000 0.288 194 A C -0.041 177.559 177.584 0.027 0.000 1.094 194 A CA -0.690 51.362 52.037 0.026 0.000 0.828 194 A CB 0.422 19.432 19.000 0.017 0.000 1.091 194 A HN 0.399 nan 8.150 nan 0.000 0.493 195 V N 2.286 122.220 119.914 0.033 0.000 2.540 195 V HA 0.075 4.194 4.120 -0.001 0.000 0.297 195 V C 0.061 176.167 176.094 0.020 0.000 1.024 195 V CA 0.368 62.687 62.300 0.032 0.000 1.105 195 V CB -0.038 31.811 31.823 0.042 0.000 0.938 195 V HN 0.789 nan 8.190 nan 0.000 0.482 196 E N 4.373 124.584 120.200 0.017 0.000 2.166 196 E HA 0.337 4.687 4.350 -0.001 0.000 0.275 196 E C -0.429 176.177 176.600 0.009 0.000 0.941 196 E CA -0.581 55.826 56.400 0.012 0.000 0.784 196 E CB 1.617 31.324 29.700 0.012 0.000 1.115 196 E HN 0.592 nan 8.360 nan 0.000 0.399 197 Q N 1.514 121.318 119.800 0.005 0.000 2.296 197 Q HA 0.089 4.428 4.340 -0.001 0.000 0.262 197 Q C -0.457 175.545 176.000 0.003 0.000 0.981 197 Q CA 0.172 55.977 55.803 0.003 0.000 0.905 197 Q CB 0.909 29.647 28.738 -0.001 0.000 1.186 197 Q HN 0.328 nan 8.270 nan 0.000 0.399 198 D N 1.905 122.308 120.400 0.004 0.000 2.683 198 D HA 0.242 4.882 4.640 -0.001 0.000 0.309 198 D C 0.889 177.190 176.300 0.002 0.000 1.238 198 D CA 0.327 54.330 54.000 0.004 0.000 0.936 198 D CB 0.099 40.903 40.800 0.006 0.000 1.001 198 D HN 0.851 nan 8.370 nan 0.000 0.505 199 G N 2.540 111.340 108.800 0.000 0.000 5.229 199 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.250 199 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.250 199 G C 0.934 175.832 174.900 -0.002 0.000 1.380 199 G CA 0.577 45.677 45.100 -0.001 0.000 0.933 199 G HN 0.460 nan 8.290 nan 0.000 0.731 200 E N 0.788 120.987 120.200 -0.001 0.000 2.414 200 E HA 0.485 4.834 4.350 -0.001 0.000 0.208 200 E C 1.427 178.026 176.600 -0.001 0.000 0.820 200 E CA 0.597 56.996 56.400 -0.002 0.000 1.143 200 E CB 0.264 29.963 29.700 -0.001 0.000 1.150 200 E HN 1.025 nan 8.360 nan 0.000 0.540 201 A N 1.993 124.814 122.820 0.002 0.000 2.407 201 A HA 0.477 4.797 4.320 -0.001 0.000 0.248 201 A C -0.019 177.568 177.584 0.005 0.000 1.082 201 A CA -0.150 51.890 52.037 0.005 0.000 0.785 201 A CB 0.167 19.172 19.000 0.008 0.000 1.020 201 A HN 0.120 nan 8.150 nan 0.000 0.489 202 L N 2.128 123.355 121.223 0.007 0.000 2.322 202 L HA 0.494 4.833 4.340 -0.001 0.000 0.281 202 L C -0.863 176.017 176.870 0.016 0.000 1.014 202 L CA -0.757 54.089 54.840 0.009 0.000 0.815 202 L CB 1.800 43.863 42.059 0.006 0.000 1.247 202 L HN 0.399 nan 8.230 nan 0.000 0.421 203 V N 2.641 122.565 119.914 0.018 0.000 2.378 203 V HA 0.736 4.855 4.120 -0.001 0.000 0.288 203 V C 0.459 176.568 176.094 0.025 0.000 1.016 203 V CA -0.213 62.099 62.300 0.021 0.000 0.840 203 V CB 1.018 32.852 31.823 0.018 0.000 0.994 203 V HN 0.960 nan 8.190 nan 0.000 0.431 204 G N 3.409 112.227 108.800 0.029 0.000 3.259 204 G HA2 0.781 4.741 3.960 -0.001 0.000 0.178 204 G HA3 0.781 4.741 3.960 -0.001 0.000 0.178 204 G C -1.209 173.707 174.900 0.027 0.000 1.129 204 G CA -0.597 44.521 45.100 0.031 0.000 0.816 204 G HN 0.533 nan 8.290 nan 0.000 0.634 205 V N -0.722 119.207 119.914 0.025 0.000 3.120 205 V HA 0.370 4.489 4.120 -0.001 0.000 0.303 205 V C -0.547 175.558 176.094 0.018 0.000 1.238 205 V CA -0.616 61.695 62.300 0.019 0.000 1.008 205 V CB 2.254 34.083 31.823 0.009 0.000 1.064 205 V HN 0.521 nan 8.190 nan 0.000 0.434 206 V N 3.774 123.701 119.914 0.021 0.000 2.403 206 V HA 0.086 4.205 4.120 -0.001 0.000 0.265 206 V C 1.525 177.621 176.094 0.003 0.000 1.034 206 V CA 1.061 63.373 62.300 0.021 0.000 1.036 206 V CB 0.774 32.611 31.823 0.022 0.000 1.032 206 V HN 1.142 nan 8.190 nan 0.000 0.478 207 S N 3.706 119.406 115.700 -0.001 0.000 2.436 207 S HA 0.356 4.825 4.470 -0.001 0.000 0.228 207 S C 0.706 175.291 174.600 -0.025 0.000 1.014 207 S CA 0.424 58.606 58.200 -0.031 0.000 0.950 207 S CB 0.224 63.375 63.200 -0.081 0.000 0.784 207 S HN 1.251 nan 8.310 nan 0.000 0.504 208 A N 0.330 123.144 122.820 -0.009 0.000 2.599 208 A HA 0.615 4.935 4.320 -0.001 0.000 0.294 208 A C -1.435 176.014 177.584 -0.225 0.000 1.055 208 A CA -0.813 51.166 52.037 -0.096 0.000 0.683 208 A CB 0.668 19.614 19.000 -0.090 0.000 1.278 208 A HN 0.182 nan 8.150 nan 0.000 0.412 209 I N 2.069 122.449 120.570 -0.316 0.000 2.321 209 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 209 I C -0.245 175.384 176.117 -0.813 0.000 0.998 209 I CA -0.240 60.777 61.300 -0.472 0.000 1.227 209 I CB 1.180 38.979 38.000 -0.335 0.000 1.368 209 I HN 0.747 nan 8.210 nan 0.000 0.466 210 D N 6.998 126.872 120.400 -0.877 0.000 2.359 210 D HA 0.052 4.692 4.640 -0.001 0.000 0.250 210 D C 0.025 176.052 176.300 -0.455 0.000 1.264 210 D CA 0.125 53.628 54.000 -0.828 0.000 0.911 210 D CB 0.252 40.539 40.800 -0.855 0.000 1.056 210 D HN 0.267 nan 8.370 nan 0.000 0.499 211 H N 4.148 123.125 119.070 -0.155 0.000 2.525 211 H HA 0.229 4.785 4.556 -0.001 0.000 0.339 211 H C -1.460 173.671 175.328 -0.328 0.000 1.109 211 H CA -1.722 54.251 56.048 -0.125 0.000 1.352 211 H CB 1.040 30.748 29.762 -0.090 0.000 1.461 211 H HN 0.428 nan 8.280 nan 0.000 0.533 212 P HA 0.081 nan 4.420 nan 0.000 0.262 212 P C 0.566 177.766 177.300 -0.167 0.000 1.304 212 P CA 0.247 63.180 63.100 -0.278 0.000 0.859 212 P CB 0.054 31.513 31.700 -0.402 0.000 1.310 213 F N 0.202 120.197 119.950 0.076 0.000 2.335 213 F HA 0.302 4.829 4.527 -0.001 0.000 0.296 213 F C 1.941 177.584 175.800 -0.261 0.000 1.091 213 F CA 0.802 58.766 58.000 -0.060 0.000 1.399 213 F CB -1.219 37.701 39.000 -0.133 0.000 1.067 213 F HN 0.062 nan 8.300 nan 0.000 0.520 214 G N 0.976 109.594 108.800 -0.302 0.000 2.176 214 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.252 214 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.252 214 G C -0.104 174.569 174.900 -0.379 0.000 1.024 214 G CA -0.168 44.446 45.100 -0.810 0.000 0.755 214 G HN 0.289 nan 8.290 nan 0.000 0.507 215 N N -0.633 117.968 118.700 -0.166 0.000 2.482 215 N HA 0.392 5.132 4.740 -0.001 0.000 0.260 215 N C 0.185 175.626 175.510 -0.115 0.000 1.236 215 N CA -0.054 52.992 53.050 -0.007 0.000 0.938 215 N CB 1.677 40.321 38.487 0.261 0.000 1.128 215 N HN 0.092 nan 8.380 nan 0.000 0.448 216 V N 2.383 122.315 119.914 0.030 0.000 2.328 216 V HA 0.228 4.347 4.120 -0.001 0.000 0.278 216 V C -0.639 175.571 176.094 0.194 0.000 1.021 216 V CA -0.784 61.518 62.300 0.003 0.000 0.838 216 V CB 0.285 32.095 31.823 -0.022 0.000 0.999 216 V HN 0.504 nan 8.190 nan 0.000 0.447 217 W N 3.619 124.887 121.300 -0.054 0.000 2.390 217 W HA 0.590 5.250 4.660 0.000 0.000 0.312 217 W C 0.848 177.317 176.519 -0.084 0.000 1.123 217 W CA -1.008 56.291 57.345 -0.077 0.000 1.202 217 W CB 1.114 30.535 29.460 -0.064 0.000 1.251 217 W HN 0.665 nan 8.180 nan 0.000 0.511 218 T N -0.787 113.843 114.554 0.127 0.000 2.888 218 T HA 0.231 4.581 4.350 -0.001 0.000 0.283 218 T C 0.773 175.474 174.700 0.001 0.000 1.013 218 T CA -0.544 61.592 62.100 0.059 0.000 0.938 218 T CB 0.999 69.897 68.868 0.050 0.000 1.298 218 T HN 0.382 nan 8.240 nan 0.000 0.580 219 N N -0.612 118.094 118.700 0.010 0.000 2.214 219 N HA 0.119 4.859 4.740 -0.001 0.000 0.214 219 N C -0.175 175.487 175.510 0.253 0.000 1.132 219 N CA -0.356 52.683 53.050 -0.018 0.000 0.856 219 N CB -0.283 38.178 38.487 -0.043 0.000 1.020 219 N HN 0.678 nan 8.380 nan 0.000 0.509 220 I N 1.938 122.647 120.570 0.232 0.000 2.347 220 I HA 0.082 4.252 4.170 -0.001 0.000 0.294 220 I C 0.321 176.557 176.117 0.198 0.000 1.090 220 I CA -0.470 60.939 61.300 0.182 0.000 1.314 220 I CB -0.112 37.929 38.000 0.069 0.000 1.423 220 I HN 0.080 nan 8.210 nan 0.000 0.503 221 H N 5.758 124.819 119.070 -0.016 0.000 2.546 221 H HA 0.200 4.756 4.556 -0.001 0.000 0.365 221 H C 1.289 176.451 175.328 -0.277 0.000 1.220 221 H CA -0.300 55.519 56.048 -0.381 0.000 1.386 221 H CB 0.967 30.420 29.762 -0.515 0.000 1.510 221 H HN 0.522 nan 8.280 nan 0.000 0.591 222 R N -0.213 119.803 120.500 -0.808 0.000 2.120 222 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 222 R C 1.730 177.860 176.300 -0.283 0.000 1.123 222 R CA 1.826 57.614 56.100 -0.521 0.000 0.975 222 R CB -0.957 28.986 30.300 -0.596 0.000 0.866 222 R HN 0.665 nan 8.270 nan 0.000 0.446 223 T N -1.510 112.952 114.554 -0.154 0.000 2.995 223 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 223 T C 1.323 175.994 174.700 -0.049 0.000 1.091 223 T CA 1.165 63.233 62.100 -0.053 0.000 1.128 223 T CB -0.200 68.682 68.868 0.022 0.000 0.891 223 T HN 0.174 nan 8.240 nan 0.000 0.492 224 D N 1.120 121.498 120.400 -0.037 0.000 2.183 224 D HA 0.076 4.715 4.640 -0.001 0.000 0.203 224 D C 2.027 178.295 176.300 -0.052 0.000 0.969 224 D CA 0.770 54.754 54.000 -0.028 0.000 0.842 224 D CB 0.014 40.816 40.800 0.002 0.000 0.957 224 D HN 0.436 nan 8.370 nan 0.000 0.484 225 L N 0.842 122.011 121.223 -0.091 0.000 2.145 225 L HA -0.021 4.319 4.340 -0.001 0.000 0.201 225 L C 2.512 179.321 176.870 -0.101 0.000 1.075 225 L CA 0.608 55.386 54.840 -0.102 0.000 0.773 225 L CB -0.450 41.520 42.059 -0.148 0.000 0.936 225 L HN -0.016 nan 8.230 nan 0.000 0.451 226 E N 0.896 121.024 120.200 -0.119 0.000 2.204 226 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 226 E C 1.995 178.552 176.600 -0.071 0.000 0.989 226 E CA 0.937 57.275 56.400 -0.103 0.000 0.824 226 E CB -0.151 29.477 29.700 -0.120 0.000 0.756 226 E HN 0.370 nan 8.360 nan 0.000 0.477 227 K N 0.732 121.094 120.400 -0.062 0.000 2.155 227 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 227 K C 1.619 178.196 176.600 -0.038 0.000 1.052 227 K CA 1.054 57.314 56.287 -0.045 0.000 0.948 227 K CB -0.003 32.475 32.500 -0.037 0.000 0.728 227 K HN 0.193 nan 8.250 nan 0.000 0.448 228 A N -0.017 122.778 122.820 -0.041 0.000 2.379 228 A HA 0.265 4.585 4.320 -0.001 0.000 0.236 228 A C 0.947 178.510 177.584 -0.035 0.000 1.272 228 A CA 0.615 52.632 52.037 -0.033 0.000 0.886 228 A CB -0.094 18.889 19.000 -0.029 0.000 0.962 228 A HN 0.435 nan 8.150 nan 0.000 0.504 229 G N -0.453 108.322 108.800 -0.042 0.000 2.160 229 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.251 229 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.251 229 G C 0.017 174.892 174.900 -0.043 0.000 1.008 229 G CA 0.436 45.513 45.100 -0.040 0.000 0.724 229 G HN 0.511 nan 8.290 nan 0.000 0.514 230 I N 1.365 121.901 120.570 -0.057 0.000 2.307 230 I HA 0.583 4.752 4.170 -0.001 0.000 0.289 230 I C 0.986 177.041 176.117 -0.103 0.000 1.021 230 I CA 0.031 61.292 61.300 -0.064 0.000 1.224 230 I CB 1.223 39.187 38.000 -0.061 0.000 1.376 230 I HN 0.186 nan 8.210 nan 0.000 0.470 231 G N 4.332 113.078 108.800 -0.091 0.000 3.042 231 G HA2 0.465 4.425 3.960 -0.001 0.000 0.278 231 G HA3 0.465 4.425 3.960 -0.001 0.000 0.278 231 G C -1.158 173.697 174.900 -0.075 0.000 1.371 231 G CA -0.584 44.430 45.100 -0.143 0.000 1.009 231 G HN 0.231 nan 8.290 nan 0.000 0.523 232 Y N 0.060 120.330 120.300 -0.051 0.000 2.993 232 Y HA 0.232 4.782 4.550 -0.001 0.000 0.340 232 Y C 1.826 177.707 175.900 -0.031 0.000 1.273 232 Y CA 1.885 59.960 58.100 -0.043 0.000 1.545 232 Y CB 0.541 38.974 38.460 -0.045 0.000 1.275 232 Y HN 1.243 nan 8.280 nan 0.000 0.617 233 G N 0.519 109.422 108.800 0.170 0.000 2.284 233 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.230 233 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.230 233 G C 0.408 175.340 174.900 0.052 0.000 1.021 233 G CA -0.132 45.015 45.100 0.079 0.000 0.619 233 G HN 1.189 nan 8.290 nan 0.000 0.510 234 A N 0.545 123.392 122.820 0.046 0.000 2.546 234 A HA 0.540 4.859 4.320 -0.001 0.000 0.243 234 A C 0.753 178.354 177.584 0.028 0.000 1.063 234 A CA 1.030 53.081 52.037 0.024 0.000 0.757 234 A CB 0.047 19.050 19.000 0.005 0.000 0.991 234 A HN 0.818 nan 8.150 nan 0.000 0.503 235 R N 2.443 122.957 120.500 0.023 0.000 2.288 235 R HA 0.426 4.766 4.340 -0.001 0.000 0.330 235 R C -0.896 175.420 176.300 0.026 0.000 1.069 235 R CA 0.110 56.225 56.100 0.026 0.000 0.941 235 R CB -0.121 30.192 30.300 0.021 0.000 0.998 235 R HN 0.707 nan 8.270 nan 0.000 0.452 236 L N 4.086 125.330 121.223 0.035 0.000 2.334 236 L HA 0.554 4.894 4.340 -0.001 0.000 0.273 236 L C 0.043 176.942 176.870 0.049 0.000 1.013 236 L CA -0.988 53.873 54.840 0.035 0.000 0.816 236 L CB 1.911 43.990 42.059 0.033 0.000 1.278 236 L HN 0.535 nan 8.230 nan 0.000 0.431 237 R N 2.832 123.359 120.500 0.045 0.000 2.360 237 R HA 0.539 4.879 4.340 -0.001 0.000 0.318 237 R C -1.675 174.666 176.300 0.069 0.000 0.950 237 R CA -0.687 55.447 56.100 0.057 0.000 0.837 237 R CB 1.277 31.599 30.300 0.036 0.000 1.165 237 R HN 0.396 nan 8.270 nan 0.000 0.458 238 L N 4.254 125.544 121.223 0.113 0.000 2.316 238 L HA 0.470 4.809 4.340 -0.001 0.000 0.280 238 L C -1.236 175.746 176.870 0.186 0.000 1.006 238 L CA -0.016 54.901 54.840 0.129 0.000 0.836 238 L CB 1.905 44.035 42.059 0.118 0.000 1.221 238 L HN 0.603 nan 8.230 nan 0.000 0.418 239 T N 6.628 121.256 114.554 0.123 0.000 2.743 239 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 239 T C 0.078 174.852 174.700 0.123 0.000 0.972 239 T CA -0.242 61.923 62.100 0.109 0.000 0.967 239 T CB 0.521 69.419 68.868 0.051 0.000 0.926 239 T HN 0.448 nan 8.240 nan 0.000 0.459 240 L N 2.517 123.842 121.223 0.170 0.000 2.344 240 L HA 0.436 4.776 4.340 -0.001 0.000 0.272 240 L C 0.956 177.886 176.870 0.100 0.000 1.035 240 L CA -0.725 54.205 54.840 0.149 0.000 0.807 240 L CB 0.856 43.047 42.059 0.220 0.000 1.237 240 L HN 0.564 nan 8.230 nan 0.000 0.442 241 D N 1.601 122.049 120.400 0.081 0.000 3.059 241 D HA -0.224 4.415 4.640 -0.001 0.000 0.222 241 D C 1.165 177.490 176.300 0.041 0.000 1.185 241 D CA 1.598 55.634 54.000 0.060 0.000 0.904 241 D CB -0.577 40.263 40.800 0.066 0.000 1.122 241 D HN 1.061 nan 8.370 nan 0.000 0.410 242 G N -1.846 106.977 108.800 0.039 0.000 2.184 242 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 242 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 242 G C 0.977 175.884 174.900 0.012 0.000 0.975 242 G CA 1.291 46.406 45.100 0.025 0.000 0.642 242 G HN 1.361 nan 8.290 nan 0.000 0.536 243 V N -3.220 116.698 119.914 0.007 0.000 3.392 243 V HA 0.590 4.710 4.120 -0.001 0.000 0.285 243 V C 0.660 176.720 176.094 -0.057 0.000 1.582 243 V CA 0.411 62.700 62.300 -0.018 0.000 1.034 243 V CB 0.233 32.049 31.823 -0.011 0.000 0.846 243 V HN 0.285 nan 8.190 nan 0.000 0.431 244 L N 3.901 125.086 121.223 -0.062 0.000 2.371 244 L HA 0.539 4.878 4.340 -0.001 0.000 0.262 244 L C -2.616 174.117 176.870 -0.229 0.000 1.054 244 L CA -1.405 53.318 54.840 -0.195 0.000 0.924 244 L CB 1.466 43.429 42.059 -0.160 0.000 1.295 244 L HN 0.046 nan 8.230 nan 0.000 0.441 245 P HA 0.174 nan 4.420 nan 0.000 0.241 245 P C -0.355 176.861 177.300 -0.141 0.000 1.780 245 P CA -0.282 62.753 63.100 -0.110 0.000 1.111 245 P CB -0.132 31.526 31.700 -0.070 0.000 1.852 246 F N 1.277 121.222 119.950 -0.009 0.000 2.496 246 F HA 0.187 4.714 4.527 -0.001 0.000 0.344 246 F C 1.400 177.203 175.800 0.005 0.000 1.155 246 F CA 0.666 58.663 58.000 -0.005 0.000 1.302 246 F CB 0.663 39.665 39.000 0.003 0.000 1.159 246 F HN 0.205 nan 8.300 nan 0.000 0.595 247 E N 1.338 121.666 120.200 0.214 0.000 2.278 247 E HA 0.728 5.077 4.350 -0.001 0.000 0.272 247 E C -1.234 175.435 176.600 0.115 0.000 0.890 247 E CA -0.844 55.629 56.400 0.122 0.000 0.770 247 E CB 2.124 31.864 29.700 0.065 0.000 1.212 247 E HN 0.683 nan 8.360 nan 0.000 0.415 248 A N 3.364 126.239 122.820 0.092 0.000 2.586 248 A HA 0.658 4.977 4.320 -0.001 0.000 0.291 248 A C -2.922 174.699 177.584 0.062 0.000 1.062 248 A CA -1.165 50.919 52.037 0.077 0.000 0.666 248 A CB 1.455 20.508 19.000 0.087 0.000 1.281 248 A HN 0.346 nan 8.150 nan 0.000 0.421 249 P HA 0.441 nan 4.420 nan 0.000 0.276 249 P C -0.683 176.659 177.300 0.070 0.000 1.252 249 P CA -0.389 62.743 63.100 0.052 0.000 0.802 249 P CB 0.708 32.432 31.700 0.041 0.000 1.035 250 L N 2.310 123.583 121.223 0.084 0.000 2.342 250 L HA 0.296 4.636 4.340 -0.001 0.000 0.285 250 L C 0.182 177.180 176.870 0.212 0.000 1.095 250 L CA 0.534 55.453 54.840 0.132 0.000 0.843 250 L CB -0.843 41.274 42.059 0.096 0.000 1.201 250 L HN 0.499 nan 8.230 nan 0.000 0.445 251 T N 2.261 116.914 114.554 0.166 0.000 2.950 251 T HA 0.611 4.961 4.350 -0.001 0.000 0.288 251 T C -2.106 172.611 174.700 0.028 0.000 1.035 251 T CA -1.829 60.291 62.100 0.033 0.000 1.028 251 T CB 1.600 70.448 68.868 -0.034 0.000 1.109 251 T HN 0.344 nan 8.240 nan 0.000 0.514 252 P HA 0.154 nan 4.420 nan 0.000 0.220 252 P C 0.547 177.725 177.300 -0.202 0.000 1.152 252 P CA 0.732 63.676 63.100 -0.259 0.000 0.812 252 P CB 0.204 31.624 31.700 -0.466 0.000 0.792 253 T N -3.425 110.950 114.554 -0.298 0.000 2.778 253 T HA 0.403 4.753 4.350 -0.001 0.000 0.293 253 T C 0.108 174.488 174.700 -0.532 0.000 1.144 253 T CA -0.599 61.183 62.100 -0.529 0.000 1.010 253 T CB 0.162 68.825 68.868 -0.341 0.000 1.325 253 T HN -0.342 nan 8.240 nan 0.000 0.515 254 F N 1.165 120.935 119.950 -0.299 0.000 2.113 254 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 254 F C 2.779 178.489 175.800 -0.150 0.000 1.103 254 F CA 1.205 59.047 58.000 -0.262 0.000 1.248 254 F CB -1.025 37.809 39.000 -0.276 0.000 0.999 254 F HN 0.626 nan 8.300 nan 0.000 0.475 255 A N -0.188 122.665 122.820 0.056 0.000 2.121 255 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 255 A C 1.476 179.052 177.584 -0.014 0.000 1.154 255 A CA 1.571 53.619 52.037 0.018 0.000 0.679 255 A CB -0.806 18.200 19.000 0.009 0.000 0.795 255 A HN 0.272 nan 8.150 nan 0.000 0.458 256 D N 0.010 120.383 120.400 -0.045 0.000 2.378 256 D HA 0.114 4.754 4.640 -0.001 0.000 0.227 256 D C 1.579 177.865 176.300 -0.024 0.000 1.012 256 D CA 0.955 54.925 54.000 -0.049 0.000 0.905 256 D CB -0.051 40.697 40.800 -0.086 0.000 0.895 256 D HN 0.480 nan 8.370 nan 0.000 0.532 257 A N -0.401 122.416 122.820 -0.005 0.000 2.238 257 A HA 0.509 4.829 4.320 -0.001 0.000 0.210 257 A C 1.639 179.232 177.584 0.016 0.000 1.179 257 A CA 0.967 53.013 52.037 0.014 0.000 0.827 257 A CB 0.078 19.096 19.000 0.032 0.000 0.856 257 A HN 0.278 nan 8.150 nan 0.000 0.488 258 G N -0.312 108.493 108.800 0.009 0.000 2.833 258 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.260 258 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.260 258 G C -0.234 174.674 174.900 0.012 0.000 1.412 258 G CA -0.044 45.061 45.100 0.009 0.000 0.986 258 G HN 0.358 nan 8.290 nan 0.000 0.556 259 E N 1.489 121.699 120.200 0.016 0.000 2.413 259 E HA 0.286 4.636 4.350 -0.001 0.000 0.263 259 E C 1.189 177.800 176.600 0.019 0.000 1.015 259 E CA -0.165 56.245 56.400 0.017 0.000 0.916 259 E CB 0.400 30.112 29.700 0.020 0.000 0.947 259 E HN 0.454 nan 8.360 nan 0.000 0.440 260 I N 1.689 122.267 120.570 0.014 0.000 2.989 260 I HA -0.232 3.937 4.170 -0.001 0.000 0.311 260 I C 1.597 177.727 176.117 0.022 0.000 1.221 260 I CA 1.586 62.893 61.300 0.011 0.000 1.449 260 I CB -0.227 37.778 38.000 0.007 0.000 1.325 260 I HN 0.856 nan 8.210 nan 0.000 0.557 261 G N 4.239 113.052 108.800 0.022 0.000 2.241 261 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 261 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 261 G C 0.367 175.299 174.900 0.053 0.000 0.998 261 G CA -0.279 44.845 45.100 0.040 0.000 0.621 261 G HN 0.577 nan 8.290 nan 0.000 0.519 262 N N 0.758 119.485 118.700 0.046 0.000 2.415 262 N HA 0.385 5.125 4.740 -0.001 0.000 0.248 262 N C 0.619 176.165 175.510 0.061 0.000 1.271 262 N CA -0.202 52.881 53.050 0.055 0.000 0.913 262 N CB 0.356 38.869 38.487 0.044 0.000 1.129 262 N HN 0.184 nan 8.380 nan 0.000 0.444 263 I N 1.068 121.682 120.570 0.073 0.000 2.395 263 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 263 I C 0.274 176.431 176.117 0.068 0.000 1.023 263 I CA -0.463 60.877 61.300 0.067 0.000 1.350 263 I CB 0.215 38.278 38.000 0.105 0.000 1.409 263 I HN 0.402 nan 8.210 nan 0.000 0.507 264 A N 7.987 130.854 122.820 0.078 0.000 2.356 264 A HA 0.774 5.093 4.320 -0.001 0.000 0.310 264 A C -0.669 177.024 177.584 0.182 0.000 1.075 264 A CA -0.524 51.574 52.037 0.102 0.000 0.746 264 A CB 1.093 20.131 19.000 0.064 0.000 1.221 264 A HN 0.600 nan 8.150 nan 0.000 0.443 265 I N 3.347 124.018 120.570 0.167 0.000 2.339 265 I HA 0.528 4.698 4.170 -0.001 0.000 0.290 265 I C -0.461 175.795 176.117 0.231 0.000 0.994 265 I CA -0.455 60.948 61.300 0.173 0.000 1.191 265 I CB 0.944 38.992 38.000 0.081 0.000 1.343 265 I HN 0.822 nan 8.210 nan 0.000 0.458 266 Y N 4.652 124.940 120.300 -0.020 0.000 2.728 266 Y HA 0.746 5.295 4.550 -0.001 0.000 0.330 266 Y C -1.708 174.158 175.900 -0.057 0.000 1.234 266 Y CA -1.502 56.580 58.100 -0.031 0.000 1.070 266 Y CB 1.197 39.574 38.460 -0.139 0.000 1.300 266 Y HN 0.163 nan 8.280 nan 0.000 0.467 267 L N 3.681 124.876 121.223 -0.047 0.000 2.272 267 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 267 L C -0.510 176.256 176.870 -0.174 0.000 1.032 267 L CA -0.875 53.824 54.840 -0.235 0.000 0.810 267 L CB 1.091 43.011 42.059 -0.232 0.000 1.205 267 L HN 0.803 nan 8.230 nan 0.000 0.422 268 N N 0.871 119.343 118.700 -0.381 0.000 2.327 268 N HA 0.001 4.741 4.740 -0.001 0.000 0.257 268 N C 0.817 176.212 175.510 -0.192 0.000 1.281 268 N CA -0.316 52.572 53.050 -0.271 0.000 0.942 268 N CB 0.377 38.432 38.487 -0.719 0.000 1.199 268 N HN 0.505 nan 8.380 nan 0.000 0.532 269 S N -1.824 113.798 115.700 -0.130 0.000 2.595 269 S HA 0.042 4.512 4.470 -0.001 0.000 0.235 269 S C 0.851 175.420 174.600 -0.051 0.000 0.974 269 S CA 0.069 58.246 58.200 -0.037 0.000 0.942 269 S CB -0.276 62.965 63.200 0.068 0.000 0.766 269 S HN 0.497 nan 8.310 nan 0.000 0.536 270 R N 0.287 120.695 120.500 -0.152 0.000 2.373 270 R HA 0.364 4.703 4.340 -0.001 0.000 0.221 270 R C 1.551 177.828 176.300 -0.039 0.000 0.893 270 R CA 0.522 56.605 56.100 -0.028 0.000 1.049 270 R CB -0.535 29.774 30.300 0.016 0.000 1.119 270 R HN 0.551 nan 8.270 nan 0.000 0.535 271 G N 0.323 109.001 108.800 -0.204 0.000 2.179 271 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 271 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 271 G C -0.441 174.061 174.900 -0.663 0.000 0.990 271 G CA -0.365 44.463 45.100 -0.453 0.000 0.646 271 G HN 0.236 nan 8.290 nan 0.000 0.517 272 Y N -0.525 119.563 120.300 -0.353 0.000 2.387 272 Y HA 0.655 5.204 4.550 -0.000 0.000 0.330 272 Y C 0.739 176.422 175.900 -0.360 0.000 1.133 272 Y CA -1.081 56.844 58.100 -0.291 0.000 1.152 272 Y CB 1.399 39.746 38.460 -0.189 0.000 1.215 272 Y HN 0.204 nan 8.280 nan 0.000 0.466 273 L N 2.594 123.754 121.223 -0.104 0.000 2.540 273 L HA 0.163 4.502 4.340 -0.001 0.000 0.276 273 L C -0.363 176.385 176.870 -0.204 0.000 1.212 273 L CA 1.021 55.757 54.840 -0.174 0.000 0.893 273 L CB -0.132 41.873 42.059 -0.090 0.000 1.138 273 L HN 0.616 nan 8.230 nan 0.000 0.491 274 S N 5.191 120.657 115.700 -0.391 0.000 2.595 274 S HA 0.685 5.155 4.470 -0.001 0.000 0.281 274 S C -1.002 173.484 174.600 -0.191 0.000 1.117 274 S CA -0.588 57.386 58.200 -0.376 0.000 0.873 274 S CB 1.782 64.529 63.200 -0.755 0.000 1.108 274 S HN 0.664 nan 8.310 nan 0.000 0.477 275 I N 1.217 121.810 120.570 0.037 0.000 2.647 275 I HA 0.860 5.030 4.170 -0.001 0.000 0.295 275 I C -0.728 175.494 176.117 0.176 0.000 1.078 275 I CA -0.307 61.046 61.300 0.088 0.000 1.048 275 I CB 1.533 39.446 38.000 -0.145 0.000 1.239 275 I HN 0.893 nan 8.210 nan 0.000 0.421 276 A N 6.291 129.220 122.820 0.182 0.000 2.493 276 A HA 0.766 5.085 4.320 -0.001 0.000 0.300 276 A C -1.474 176.151 177.584 0.069 0.000 1.152 276 A CA -0.796 51.334 52.037 0.155 0.000 0.643 276 A CB 1.462 20.676 19.000 0.356 0.000 1.316 276 A HN 0.669 nan 8.150 nan 0.000 0.469 277 R N 0.008 120.525 120.500 0.028 0.000 2.778 277 R HA 0.465 4.805 4.340 -0.001 0.000 0.277 277 R C -0.788 175.503 176.300 -0.016 0.000 0.977 277 R CA -0.910 55.202 56.100 0.020 0.000 0.950 277 R CB 1.297 31.611 30.300 0.022 0.000 1.165 277 R HN 0.704 nan 8.270 nan 0.000 0.474 278 N N 1.083 119.790 118.700 0.012 0.000 2.405 278 N HA 0.135 4.874 4.740 -0.001 0.000 0.260 278 N C -0.136 175.335 175.510 -0.065 0.000 1.152 278 N CA 0.834 53.880 53.050 -0.007 0.000 0.948 278 N CB 0.758 39.266 38.487 0.036 0.000 1.111 278 N HN 0.759 nan 8.380 nan 0.000 0.485 279 A N 1.737 124.459 122.820 -0.164 0.000 2.860 279 A HA 0.048 4.367 4.320 -0.001 0.000 0.267 279 A C 0.160 177.699 177.584 -0.076 0.000 1.421 279 A CA 1.204 53.160 52.037 -0.135 0.000 0.831 279 A CB -2.008 16.948 19.000 -0.072 0.000 1.041 279 A HN 1.270 nan 8.150 nan 0.000 0.623 280 A N -1.014 121.757 122.820 -0.082 0.000 2.606 280 A HA 0.788 5.108 4.320 -0.001 0.000 0.293 280 A C -0.026 177.534 177.584 -0.039 0.000 1.082 280 A CA 0.337 52.358 52.037 -0.026 0.000 0.685 280 A CB 0.633 19.638 19.000 0.008 0.000 1.284 280 A HN 1.328 nan 8.150 nan 0.000 0.408 281 S N 0.864 116.552 115.700 -0.019 0.000 2.499 281 S HA 0.306 4.776 4.470 -0.001 0.000 0.275 281 S C 0.931 175.497 174.600 -0.057 0.000 1.257 281 S CA -0.427 57.715 58.200 -0.098 0.000 1.050 281 S CB 1.146 64.278 63.200 -0.115 0.000 0.937 281 S HN 0.794 nan 8.310 nan 0.000 0.490 282 L N 4.104 125.268 121.223 -0.098 0.000 2.130 282 L HA 0.229 4.569 4.340 -0.001 0.000 0.200 282 L C 2.247 179.143 176.870 0.044 0.000 1.075 282 L CA 1.812 56.660 54.840 0.015 0.000 0.768 282 L CB -1.285 40.741 42.059 -0.054 0.000 0.933 282 L HN 0.754 nan 8.230 nan 0.000 0.451 283 A N -1.115 121.590 122.820 -0.191 0.000 1.873 283 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 283 A C 2.112 179.667 177.584 -0.049 0.000 1.186 283 A CA 1.721 53.677 52.037 -0.136 0.000 0.616 283 A CB -1.015 17.829 19.000 -0.260 0.000 0.823 283 A HN 0.499 nan 8.150 nan 0.000 0.442 284 Y N 0.107 120.361 120.300 -0.076 0.000 2.114 284 Y HA -0.071 4.478 4.550 -0.001 0.000 0.284 284 Y C -0.010 175.705 175.900 -0.308 0.000 1.143 284 Y CA 1.234 59.209 58.100 -0.209 0.000 1.135 284 Y CB -2.298 36.069 38.460 -0.155 0.000 0.980 284 Y HN 0.277 nan 8.280 nan 0.000 0.499 285 P HA -0.168 nan 4.420 nan 0.000 0.218 285 P C 0.648 177.610 177.300 -0.563 0.000 1.148 285 P CA 1.804 64.616 63.100 -0.481 0.000 0.822 285 P CB -0.229 30.970 31.700 -0.834 0.000 0.784 286 Y N -4.142 116.236 120.300 0.130 0.000 2.458 286 Y HA 0.228 4.778 4.550 -0.000 0.000 0.256 286 Y C 0.380 176.426 175.900 0.244 0.000 1.159 286 Y CA -0.355 57.851 58.100 0.175 0.000 1.261 286 Y CB -1.221 37.326 38.460 0.145 0.000 1.119 286 Y HN -0.015 nan 8.280 nan 0.000 0.524 287 H N -0.485 118.674 119.070 0.148 0.000 2.770 287 H HA -0.154 4.402 4.556 -0.001 0.000 0.309 287 H C -0.341 175.072 175.328 0.141 0.000 1.206 287 H CA 0.056 56.185 56.048 0.135 0.000 1.147 287 H CB -1.915 27.903 29.762 0.093 0.000 1.422 287 H HN 0.251 nan 8.280 nan 0.000 0.420 288 L N 0.044 121.387 121.223 0.200 0.000 2.452 288 L HA 0.265 4.605 4.340 -0.001 0.000 0.267 288 L C 0.808 177.743 176.870 0.110 0.000 1.188 288 L CA 0.306 55.237 54.840 0.151 0.000 0.821 288 L CB 0.541 42.678 42.059 0.129 0.000 1.102 288 L HN 0.092 nan 8.230 nan 0.000 0.470 289 K N 1.357 121.810 120.400 0.088 0.000 2.502 289 K HA 0.190 4.510 4.320 -0.001 0.000 0.257 289 K C -0.945 175.679 176.600 0.039 0.000 0.938 289 K CA -0.825 55.505 56.287 0.071 0.000 0.819 289 K CB 2.050 34.600 32.500 0.084 0.000 1.333 289 K HN 0.570 nan 8.250 nan 0.000 0.434 290 E N 0.478 120.692 120.200 0.023 0.000 2.752 290 E HA 0.044 4.394 4.350 -0.001 0.000 0.241 290 E C 0.480 177.087 176.600 0.010 0.000 1.016 290 E CA 1.322 57.724 56.400 0.004 0.000 0.952 290 E CB -0.282 29.415 29.700 -0.005 0.000 0.921 290 E HN 0.768 nan 8.360 nan 0.000 0.515 291 G N 3.895 112.700 108.800 0.008 0.000 2.192 291 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.193 291 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.193 291 G C 0.244 175.157 174.900 0.021 0.000 0.999 291 G CA -0.021 45.085 45.100 0.010 0.000 0.659 291 G HN 0.521 nan 8.290 nan 0.000 0.503 292 M N 2.335 121.954 119.600 0.032 0.000 2.241 292 M HA 0.430 4.909 4.480 -0.001 0.000 0.335 292 M C 1.355 177.677 176.300 0.038 0.000 1.122 292 M CA 0.071 55.396 55.300 0.041 0.000 1.164 292 M CB 0.957 33.591 32.600 0.057 0.000 1.459 292 M HN 0.455 nan 8.290 nan 0.000 0.461 293 S N 1.423 117.146 115.700 0.039 0.000 2.576 293 S HA 0.522 4.991 4.470 -0.001 0.000 0.272 293 S C -0.235 174.392 174.600 0.046 0.000 1.352 293 S CA -0.833 57.389 58.200 0.037 0.000 1.021 293 S CB 0.670 63.890 63.200 0.033 0.000 0.887 293 S HN 0.788 nan 8.310 nan 0.000 0.542 294 A N 1.886 124.731 122.820 0.042 0.000 2.679 294 A HA 0.556 4.876 4.320 -0.001 0.000 0.288 294 A C -0.260 177.350 177.584 0.042 0.000 1.160 294 A CA -0.712 51.355 52.037 0.048 0.000 0.763 294 A CB 0.773 19.799 19.000 0.044 0.000 1.270 294 A HN 0.809 nan 8.150 nan 0.000 0.417 295 R N 2.320 122.847 120.500 0.046 0.000 2.338 295 R HA 0.684 5.024 4.340 -0.001 0.000 0.317 295 R C -1.552 174.772 176.300 0.039 0.000 0.968 295 R CA -0.252 55.870 56.100 0.037 0.000 0.849 295 R CB 1.642 31.961 30.300 0.032 0.000 1.128 295 R HN 0.533 nan 8.270 nan 0.000 0.448 296 V N 4.316 124.247 119.914 0.028 0.000 2.815 296 V HA 0.591 4.711 4.120 -0.001 0.000 0.314 296 V C -1.302 174.801 176.094 0.015 0.000 1.064 296 V CA -0.246 62.068 62.300 0.023 0.000 0.952 296 V CB 1.966 33.796 31.823 0.012 0.000 1.020 296 V HN 1.029 nan 8.190 nan 0.000 0.439 297 E N 4.513 124.722 120.200 0.014 0.000 2.388 297 E HA 0.672 5.022 4.350 -0.001 0.000 0.281 297 E C -1.119 175.487 176.600 0.009 0.000 1.046 297 E CA -0.783 55.622 56.400 0.009 0.000 0.825 297 E CB 1.634 31.340 29.700 0.010 0.000 1.243 297 E HN 0.890 nan 8.360 nan 0.000 0.438 298 A N 0.000 122.822 122.820 0.004 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 298 A CA 0.000 52.040 52.037 0.005 0.000 0.836 298 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486