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 2v7w_1_B 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 GREMVAIPSA 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 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 9 P HA 0.391 nan 4.420 nan 0.000 0.278 9 P C -0.596 176.687 177.300 -0.027 0.000 1.238 9 P CA 0.156 63.236 63.100 -0.032 0.000 0.794 9 P CB 1.140 32.810 31.700 -0.050 0.000 0.955 10 I N 2.101 122.643 120.570 -0.047 0.000 2.498 10 I HA 0.397 4.568 4.170 0.000 0.000 0.290 10 I C 0.008 176.038 176.117 -0.145 0.000 1.032 10 I CA -0.944 60.333 61.300 -0.038 0.000 1.073 10 I CB 1.918 39.953 38.000 0.058 0.000 1.251 10 I HN 0.154 nan 8.210 nan 0.000 0.426 11 I N 5.125 125.607 120.570 -0.147 0.000 2.378 11 I HA 0.513 4.683 4.170 0.000 0.000 0.291 11 I C 0.155 176.182 176.117 -0.150 0.000 0.992 11 I CA -0.472 60.702 61.300 -0.210 0.000 1.154 11 I CB 1.819 39.688 38.000 -0.219 0.000 1.315 11 I HN 0.587 nan 8.210 nan 0.000 0.448 12 A N 6.894 129.554 122.820 -0.265 0.000 2.260 12 A HA 0.609 4.929 4.320 0.000 0.000 0.314 12 A C -1.044 176.619 177.584 0.133 0.000 1.257 12 A CA -0.249 51.721 52.037 -0.111 0.000 0.871 12 A CB 0.439 19.182 19.000 -0.428 0.000 1.166 12 A HN 0.515 nan 8.150 nan 0.000 0.522 13 F N 4.529 124.494 119.950 0.026 0.000 2.402 13 F HA 0.632 5.159 4.527 0.001 0.000 0.355 13 F C -0.522 175.289 175.800 0.019 0.000 1.123 13 F CA -1.723 56.328 58.000 0.085 0.000 1.021 13 F CB 1.679 40.774 39.000 0.159 0.000 1.160 13 F HN 0.490 nan 8.300 nan 0.000 0.451 14 M N 6.477 126.144 119.600 0.112 0.000 2.326 14 M HA 0.510 4.991 4.480 0.000 0.000 0.306 14 M C -1.255 174.993 176.300 -0.086 0.000 1.054 14 M CA -0.018 55.186 55.300 -0.161 0.000 0.922 14 M CB 1.481 34.106 32.600 0.040 0.000 1.632 14 M HN 0.751 nan 8.290 nan 0.000 0.436 15 S N 2.669 118.261 115.700 -0.179 0.000 2.705 15 S HA 0.596 5.066 4.470 0.000 0.000 0.280 15 S C -0.446 174.184 174.600 0.050 0.000 1.174 15 S CA -0.448 57.781 58.200 0.048 0.000 0.823 15 S CB 1.660 64.910 63.200 0.082 0.000 1.162 15 S HN 0.688 nan 8.310 nan 0.000 0.487 16 D N 0.124 120.563 120.400 0.065 0.000 2.388 16 D HA 0.169 4.810 4.640 0.000 0.000 0.221 16 D C 1.178 177.457 176.300 -0.034 0.000 1.133 16 D CA -0.218 53.772 54.000 -0.017 0.000 0.831 16 D CB -0.487 40.261 40.800 -0.087 0.000 0.962 16 D HN 0.476 nan 8.370 nan 0.000 0.502 17 L N 0.137 121.374 121.223 0.024 0.000 2.478 17 L HA 0.219 4.559 4.340 0.000 0.000 0.223 17 L C 1.404 178.241 176.870 -0.055 0.000 1.140 17 L CA 0.567 55.400 54.840 -0.012 0.000 0.842 17 L CB -0.701 41.377 42.059 0.032 0.000 0.953 17 L HN 0.311 nan 8.230 nan 0.000 0.452 18 G N 0.284 109.062 108.800 -0.037 0.000 2.829 18 G HA2 -0.264 3.697 3.960 0.000 0.000 0.628 18 G HA3 -0.264 3.697 3.960 0.000 0.000 0.628 18 G C 0.277 175.144 174.900 -0.055 0.000 1.412 18 G CA -0.137 44.934 45.100 -0.047 0.000 0.864 18 G HN 0.232 nan 8.290 nan 0.000 0.544 19 T N -3.795 110.730 114.554 -0.048 0.000 3.296 19 T HA 0.475 4.825 4.350 0.000 0.000 0.285 19 T C 1.440 176.114 174.700 -0.043 0.000 1.014 19 T CA 1.134 63.205 62.100 -0.048 0.000 0.920 19 T CB 0.190 69.043 68.868 -0.025 0.000 1.143 19 T HN 1.740 nan 8.240 nan 0.000 0.522 20 T N -1.507 113.019 114.554 -0.047 0.000 3.054 20 T HA 0.268 4.618 4.350 0.000 0.000 0.255 20 T C 0.286 174.965 174.700 -0.035 0.000 1.035 20 T CA 0.077 62.153 62.100 -0.040 0.000 0.941 20 T CB 0.085 68.926 68.868 -0.045 0.000 1.026 20 T HN 0.565 nan 8.240 nan 0.000 0.533 21 D N 0.749 121.127 120.400 -0.036 0.000 2.904 21 D HA 0.187 4.828 4.640 0.000 0.000 0.290 21 D C -0.235 176.058 176.300 -0.012 0.000 1.180 21 D CA -0.449 53.535 54.000 -0.026 0.000 1.065 21 D CB 0.204 40.983 40.800 -0.035 0.000 1.386 21 D HN 0.040 nan 8.370 nan 0.000 0.599 22 D N -0.890 119.513 120.400 0.006 0.000 2.328 22 D HA 0.053 4.694 4.640 0.000 0.000 0.221 22 D C 0.922 177.272 176.300 0.083 0.000 1.072 22 D CA -0.041 53.982 54.000 0.038 0.000 0.850 22 D CB 0.039 40.867 40.800 0.046 0.000 0.922 22 D HN 0.162 nan 8.370 nan 0.000 0.516 23 S N 0.180 115.919 115.700 0.066 0.000 2.359 23 S HA -0.121 4.350 4.470 0.000 0.000 0.224 23 S C 2.175 176.950 174.600 0.291 0.000 1.035 23 S CA 0.950 59.262 58.200 0.186 0.000 1.018 23 S CB -0.262 62.925 63.200 -0.021 0.000 0.876 23 S HN 0.209 nan 8.310 nan 0.000 0.448 24 V N 2.035 122.013 119.914 0.107 0.000 2.343 24 V HA -0.201 3.920 4.120 0.000 0.000 0.247 24 V C 2.633 178.823 176.094 0.161 0.000 1.051 24 V CA 1.658 64.002 62.300 0.073 0.000 1.036 24 V CB -1.221 30.427 31.823 -0.293 0.000 0.654 24 V HN 0.544 nan 8.190 nan 0.000 0.451 25 A N -0.905 121.979 122.820 0.108 0.000 1.933 25 A HA -0.301 4.019 4.320 0.000 0.000 0.218 25 A C 2.176 179.831 177.584 0.119 0.000 1.175 25 A CA 1.995 54.099 52.037 0.112 0.000 0.628 25 A CB -0.469 18.579 19.000 0.080 0.000 0.814 25 A HN 0.628 nan 8.150 nan 0.000 0.444 26 Q N -1.024 118.857 119.800 0.136 0.000 2.084 26 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 26 Q C 2.334 178.355 176.000 0.035 0.000 0.978 26 Q CA 1.694 57.560 55.803 0.104 0.000 0.844 26 Q CB -0.463 28.377 28.738 0.169 0.000 0.898 26 Q HN 0.780 nan 8.270 nan 0.000 0.426 27 C N 0.841 120.172 119.300 0.053 0.000 2.432 27 C HA -0.137 4.323 4.460 0.000 0.000 0.277 27 C C 2.419 177.342 174.990 -0.112 0.000 1.249 27 C CA 0.779 59.757 59.018 -0.066 0.000 1.725 27 C CB -0.696 27.068 27.740 0.039 0.000 2.028 27 C HN 0.473 nan 8.230 nan 0.000 0.477 28 K N 0.611 121.017 120.400 0.009 0.000 2.057 28 K HA -0.079 4.241 4.320 0.000 0.000 0.207 28 K C 2.292 178.924 176.600 0.053 0.000 1.049 28 K CA 1.629 57.910 56.287 -0.011 0.000 0.931 28 K CB -0.602 32.002 32.500 0.174 0.000 0.714 28 K HN 0.593 nan 8.250 nan 0.000 0.440 29 G N 1.672 110.544 108.800 0.120 0.000 2.469 29 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 29 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 29 G C 1.488 176.421 174.900 0.055 0.000 1.150 29 G CA 0.798 45.981 45.100 0.139 0.000 0.763 29 G HN 0.114 nan 8.290 nan 0.000 0.561 30 L N -0.412 120.787 121.223 -0.039 0.000 2.093 30 L HA 0.026 4.366 4.340 0.000 0.000 0.208 30 L C 3.085 179.858 176.870 -0.162 0.000 1.085 30 L CA 0.720 55.503 54.840 -0.095 0.000 0.755 30 L CB -0.268 41.713 42.059 -0.129 0.000 0.904 30 L HN 0.240 nan 8.230 nan 0.000 0.435 31 M N -1.556 117.896 119.600 -0.247 0.000 2.080 31 M HA -0.243 4.237 4.480 0.000 0.000 0.260 31 M C 2.247 178.338 176.300 -0.349 0.000 1.068 31 M CA 2.005 57.086 55.300 -0.366 0.000 1.109 31 M CB -0.460 31.830 32.600 -0.518 0.000 1.342 31 M HN 0.115 nan 8.290 nan 0.000 0.405 32 Y N -0.276 119.970 120.300 -0.090 0.000 2.293 32 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 32 Y C 2.760 178.616 175.900 -0.074 0.000 1.137 32 Y CA 1.189 59.248 58.100 -0.068 0.000 1.202 32 Y CB -0.893 37.542 38.460 -0.042 0.000 0.990 32 Y HN 0.206 nan 8.280 nan 0.000 0.537 33 S N 0.021 115.752 115.700 0.052 0.000 2.368 33 S HA -0.150 4.321 4.470 0.000 0.000 0.225 33 S C 2.004 176.566 174.600 -0.064 0.000 1.030 33 S CA 1.515 59.712 58.200 -0.004 0.000 0.999 33 S CB -0.403 62.782 63.200 -0.026 0.000 0.844 33 S HN 0.381 nan 8.310 nan 0.000 0.459 34 I N -0.544 119.942 120.570 -0.141 0.000 2.480 34 I HA 0.041 4.211 4.170 0.000 0.000 0.251 34 I C 0.861 176.863 176.117 -0.191 0.000 1.124 34 I CA 0.497 61.651 61.300 -0.243 0.000 1.444 34 I CB 0.260 37.985 38.000 -0.458 0.000 1.098 34 I HN 0.258 nan 8.210 nan 0.000 0.428 35 C N 2.230 121.441 119.300 -0.149 0.000 3.002 35 C HA 0.385 4.846 4.460 0.000 0.000 0.248 35 C C -1.378 173.595 174.990 -0.027 0.000 1.153 35 C CA -1.663 57.295 59.018 -0.101 0.000 1.502 35 C CB -0.304 27.354 27.740 -0.137 0.000 1.805 35 C HN 0.108 nan 8.230 nan 0.000 0.450 36 P HA -0.138 nan 4.420 nan 0.000 0.216 36 P C 0.990 178.349 177.300 0.097 0.000 1.150 36 P CA 1.640 64.780 63.100 0.067 0.000 0.843 36 P CB 0.082 31.800 31.700 0.030 0.000 0.787 37 D N -1.334 119.098 120.400 0.052 0.000 2.340 37 D HA -0.008 4.632 4.640 0.000 0.000 0.220 37 D C 0.607 176.945 176.300 0.063 0.000 1.039 37 D CA -0.150 53.881 54.000 0.053 0.000 0.866 37 D CB -0.943 39.871 40.800 0.023 0.000 0.913 37 D HN 0.002 nan 8.370 nan 0.000 0.523 38 V N 0.662 120.610 119.914 0.058 0.000 2.843 38 V HA 0.141 4.262 4.120 0.000 0.000 0.305 38 V C 0.055 176.208 176.094 0.099 0.000 1.065 38 V CA 0.317 62.621 62.300 0.007 0.000 1.116 38 V CB 1.211 32.951 31.823 -0.139 0.000 0.968 38 V HN 0.218 nan 8.190 nan 0.000 0.487 39 T N 5.923 120.514 114.554 0.061 0.000 2.758 39 T HA 0.453 4.803 4.350 0.000 0.000 0.285 39 T C -0.510 174.224 174.700 0.057 0.000 0.981 39 T CA -0.273 61.896 62.100 0.116 0.000 0.965 39 T CB 1.230 70.165 68.868 0.111 0.000 0.927 39 T HN 0.490 nan 8.240 nan 0.000 0.448 40 V N 4.704 124.665 119.914 0.079 0.000 2.364 40 V HA 0.347 4.467 4.120 0.000 0.000 0.272 40 V C 0.077 176.271 176.094 0.166 0.000 1.036 40 V CA -0.699 61.631 62.300 0.050 0.000 0.880 40 V CB 1.253 33.053 31.823 -0.039 0.000 0.991 40 V HN 0.666 nan 8.190 nan 0.000 0.460 41 V N 4.379 124.403 119.914 0.184 0.000 2.370 41 V HA 0.338 4.458 4.120 0.000 0.000 0.283 41 V C -0.060 176.186 176.094 0.252 0.000 1.023 41 V CA -0.793 61.653 62.300 0.243 0.000 0.857 41 V CB 1.568 33.606 31.823 0.359 0.000 0.985 41 V HN 0.780 nan 8.190 nan 0.000 0.443 42 D N 3.532 124.075 120.400 0.239 0.000 2.390 42 D HA 0.196 4.836 4.640 0.000 0.000 0.249 42 D C 0.822 177.174 176.300 0.088 0.000 1.144 42 D CA 0.008 54.121 54.000 0.189 0.000 0.880 42 D CB 2.358 43.280 40.800 0.203 0.000 1.182 42 D HN 0.236 nan 8.370 nan 0.000 0.451 43 V N 1.629 121.526 119.914 -0.027 0.000 2.326 43 V HA 0.015 4.135 4.120 0.000 0.000 0.237 43 V C 0.916 176.902 176.094 -0.180 0.000 1.044 43 V CA 0.909 63.192 62.300 -0.030 0.000 1.035 43 V CB -0.143 31.683 31.823 0.005 0.000 0.675 43 V HN 0.907 nan 8.190 nan 0.000 0.470 44 C N -1.819 117.240 119.300 -0.402 0.000 3.275 44 C HA 0.525 4.985 4.460 0.000 0.000 0.345 44 C C -0.049 174.530 174.990 -0.686 0.000 1.257 44 C CA -0.719 58.027 59.018 -0.454 0.000 1.203 44 C CB 0.609 28.111 27.740 -0.396 0.000 1.492 44 C HN 0.528 nan 8.230 nan 0.000 0.484 45 H N 0.013 118.979 119.070 -0.173 0.000 2.916 45 H HA 0.282 4.839 4.556 0.000 0.000 0.262 45 H C 1.057 176.302 175.328 -0.138 0.000 1.178 45 H CA 0.353 56.296 56.048 -0.175 0.000 1.090 45 H CB 0.946 30.591 29.762 -0.194 0.000 1.657 45 H HN 0.727 nan 8.280 nan 0.000 0.601 46 S N 1.104 116.747 115.700 -0.095 0.000 2.539 46 S HA 0.093 4.563 4.470 0.000 0.000 0.221 46 S C 1.033 175.593 174.600 -0.066 0.000 0.987 46 S CA -0.370 57.773 58.200 -0.094 0.000 0.929 46 S CB 0.170 63.294 63.200 -0.126 0.000 0.832 46 S HN 0.392 nan 8.310 nan 0.000 0.492 47 M N 1.166 120.760 119.600 -0.010 0.000 2.252 47 M HA 0.168 4.648 4.480 0.000 0.000 0.321 47 M C -0.089 176.202 176.300 -0.015 0.000 1.070 47 M CA 0.349 55.721 55.300 0.121 0.000 1.143 47 M CB -0.570 32.170 32.600 0.234 0.000 1.498 47 M HN -0.170 nan 8.290 nan 0.000 0.445 48 T N 3.633 118.181 114.554 -0.011 0.000 2.822 48 T HA 0.146 4.496 4.350 0.000 0.000 0.288 48 T C -2.248 172.326 174.700 -0.210 0.000 0.991 48 T CA -0.385 61.653 62.100 -0.103 0.000 1.176 48 T CB -0.601 68.237 68.868 -0.050 0.000 0.951 48 T HN 0.518 nan 8.240 nan 0.000 0.526 49 P HA -0.070 nan 4.420 nan 0.000 0.262 49 P C 0.329 177.231 177.300 -0.662 0.000 1.182 49 P CA 0.194 62.756 63.100 -0.897 0.000 0.761 49 P CB 0.131 30.806 31.700 -1.707 0.000 0.795 50 W N 0.012 121.334 121.300 0.037 0.000 2.062 50 W HA -0.173 4.487 4.660 0.000 0.000 0.257 50 W C -0.036 176.482 176.519 -0.003 0.000 1.024 50 W CA 0.300 57.660 57.345 0.025 0.000 0.471 50 W CB -2.211 27.261 29.460 0.021 0.000 2.039 50 W HN 0.364 nan 8.180 nan 0.000 1.321 51 D N 2.010 122.464 120.400 0.090 0.000 2.494 51 D HA 0.335 4.976 4.640 0.000 0.000 0.217 51 D C 1.439 177.717 176.300 -0.038 0.000 1.153 51 D CA 0.675 54.682 54.000 0.012 0.000 0.954 51 D CB 0.640 41.425 40.800 -0.026 0.000 1.034 51 D HN -0.015 nan 8.370 nan 0.000 0.518 52 V N 1.819 121.708 119.914 -0.042 0.000 2.427 52 V HA -0.185 3.935 4.120 0.000 0.000 0.248 52 V C 1.716 177.710 176.094 -0.166 0.000 1.051 52 V CA 1.251 63.531 62.300 -0.033 0.000 1.048 52 V CB -0.547 31.315 31.823 0.065 0.000 0.666 52 V HN 0.186 nan 8.190 nan 0.000 0.456 53 E N 0.800 120.721 120.200 -0.465 0.000 2.110 53 E HA -0.182 4.168 4.350 0.000 0.000 0.193 53 E C 2.227 178.650 176.600 -0.296 0.000 0.988 53 E CA 1.721 57.739 56.400 -0.635 0.000 0.804 53 E CB -0.317 28.950 29.700 -0.721 0.000 0.745 53 E HN 0.859 nan 8.360 nan 0.000 0.458 54 E N -0.075 119.973 120.200 -0.254 0.000 2.047 54 E HA -0.142 4.208 4.350 0.000 0.000 0.191 54 E C 2.216 178.554 176.600 -0.438 0.000 0.987 54 E CA 1.114 57.322 56.400 -0.319 0.000 0.799 54 E CB -0.322 29.254 29.700 -0.206 0.000 0.752 54 E HN 0.304 nan 8.360 nan 0.000 0.449 55 G N 0.910 109.600 108.800 -0.184 0.000 2.469 55 G HA2 -0.341 3.620 3.960 0.000 0.000 0.219 55 G HA3 -0.341 3.620 3.960 0.000 0.000 0.219 55 G C 1.664 176.548 174.900 -0.026 0.000 1.150 55 G CA 1.231 46.310 45.100 -0.036 0.000 0.763 55 G HN 0.437 nan 8.290 nan 0.000 0.561 56 A N 0.809 123.629 122.820 0.000 0.000 1.908 56 A HA -0.093 4.227 4.320 0.000 0.000 0.218 56 A C 2.454 180.046 177.584 0.015 0.000 1.181 56 A CA 1.762 53.847 52.037 0.079 0.000 0.627 56 A CB -0.412 18.747 19.000 0.264 0.000 0.818 56 A HN 0.405 nan 8.150 nan 0.000 0.445 57 R N -1.786 118.640 120.500 -0.124 0.000 2.120 57 R HA -0.128 4.213 4.340 0.000 0.000 0.234 57 R C 1.598 177.902 176.300 0.006 0.000 1.123 57 R CA 1.522 57.554 56.100 -0.113 0.000 0.975 57 R CB -0.415 29.742 30.300 -0.239 0.000 0.866 57 R HN 0.677 nan 8.270 nan 0.000 0.446 58 Y N 0.399 120.759 120.300 0.099 0.000 2.561 58 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 58 Y C 1.971 177.926 175.900 0.092 0.000 1.141 58 Y CA 0.130 58.286 58.100 0.092 0.000 1.303 58 Y CB -0.238 38.254 38.460 0.053 0.000 1.015 58 Y HN 0.154 nan 8.280 nan 0.000 0.547 59 I N -5.535 115.160 120.570 0.208 0.000 4.323 59 I HA 0.150 4.321 4.170 0.000 0.000 0.328 59 I C 1.704 177.905 176.117 0.140 0.000 1.310 59 I CA 0.265 61.665 61.300 0.167 0.000 1.186 59 I CB -0.380 37.756 38.000 0.228 0.000 1.130 59 I HN -0.151 nan 8.210 nan 0.000 0.411 60 V N 2.316 122.312 119.914 0.137 0.000 2.343 60 V HA -0.264 3.857 4.120 0.000 0.000 0.247 60 V C 1.718 177.972 176.094 0.267 0.000 1.051 60 V CA 2.821 65.212 62.300 0.152 0.000 1.036 60 V CB -0.398 31.482 31.823 0.096 0.000 0.654 60 V HN 0.577 nan 8.190 nan 0.000 0.451 61 D N -1.544 119.002 120.400 0.243 0.000 2.368 61 D HA 0.106 4.747 4.640 0.000 0.000 0.218 61 D C 1.736 178.267 176.300 0.386 0.000 1.112 61 D CA 0.157 54.345 54.000 0.312 0.000 0.834 61 D CB -0.089 40.915 40.800 0.340 0.000 0.953 61 D HN 0.460 nan 8.370 nan 0.000 0.505 62 L N 0.479 121.831 121.223 0.215 0.000 2.046 62 L HA -0.041 4.300 4.340 0.000 0.000 0.208 62 L C -0.495 176.545 176.870 0.284 0.000 1.077 62 L CA 1.133 56.128 54.840 0.258 0.000 0.747 62 L CB -1.491 40.427 42.059 -0.234 0.000 0.896 62 L HN 0.078 nan 8.230 nan 0.000 0.432 63 P HA -0.215 nan 4.420 nan 0.000 0.216 63 P C 1.284 178.496 177.300 -0.147 0.000 1.153 63 P CA 1.438 64.292 63.100 -0.409 0.000 0.858 63 P CB -0.174 31.046 31.700 -0.800 0.000 0.789 64 R N -1.224 119.261 120.500 -0.025 0.000 2.193 64 R HA -0.069 4.271 4.340 0.000 0.000 0.229 64 R C 1.495 177.777 176.300 -0.031 0.000 1.110 64 R CA 1.451 57.565 56.100 0.024 0.000 0.988 64 R CB -1.406 28.851 30.300 -0.071 0.000 0.871 64 R HN 0.162 nan 8.270 nan 0.000 0.458 65 F N 0.042 120.163 119.950 0.286 0.000 2.615 65 F HA 0.268 4.795 4.527 0.001 0.000 0.297 65 F C 0.485 176.328 175.800 0.072 0.000 1.124 65 F CA 0.078 58.180 58.000 0.170 0.000 1.451 65 F CB 0.083 39.141 39.000 0.097 0.000 1.103 65 F HN -0.164 nan 8.300 nan 0.000 0.569 66 F N 0.175 120.381 119.950 0.427 0.000 2.470 66 F HA 0.455 4.982 4.527 0.000 0.000 0.329 66 F C -2.058 173.985 175.800 0.406 0.000 1.072 66 F CA -3.004 55.240 58.000 0.406 0.000 0.989 66 F CB 0.554 39.813 39.000 0.430 0.000 1.193 66 F HN -0.385 nan 8.300 nan 0.000 0.481 67 P HA 0.034 nan 4.420 nan 0.000 0.267 67 P C -0.983 176.434 177.300 0.196 0.000 1.200 67 P CA -0.145 63.101 63.100 0.242 0.000 0.772 67 P CB 0.410 32.186 31.700 0.127 0.000 0.855 68 E N 0.945 121.147 120.200 0.003 0.000 2.442 68 E HA 0.289 4.639 4.350 0.000 0.000 0.262 68 E C 1.429 177.858 176.600 -0.285 0.000 1.004 68 E CA 1.702 57.900 56.400 -0.338 0.000 0.928 68 E CB -0.376 29.177 29.700 -0.245 0.000 0.937 68 E HN 0.744 nan 8.360 nan 0.000 0.446 69 G N 2.369 110.910 108.800 -0.432 0.000 2.194 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 69 G C 0.459 175.239 174.900 -0.199 0.000 0.987 69 G CA 0.061 45.017 45.100 -0.241 0.000 0.635 69 G HN 0.561 nan 8.290 nan 0.000 0.520 70 T N 1.134 115.571 114.554 -0.195 0.000 2.940 70 T HA 0.431 4.782 4.350 0.000 0.000 0.309 70 T C 0.462 174.900 174.700 -0.436 0.000 1.056 70 T CA 0.378 62.320 62.100 -0.263 0.000 1.137 70 T CB 2.083 70.818 68.868 -0.220 0.000 0.976 70 T HN 0.506 nan 8.240 nan 0.000 0.547 71 V N 4.287 123.898 119.914 -0.506 0.000 2.435 71 V HA 0.422 4.543 4.120 0.000 0.000 0.290 71 V C -0.572 175.116 176.094 -0.677 0.000 1.030 71 V CA -0.785 61.249 62.300 -0.443 0.000 0.881 71 V CB 0.974 32.667 31.823 -0.217 0.000 0.983 71 V HN 0.716 nan 8.190 nan 0.000 0.445 72 F N 3.275 123.041 119.950 -0.306 0.000 2.361 72 F HA 0.645 5.173 4.527 0.001 0.000 0.364 72 F C 0.673 176.390 175.800 -0.139 0.000 1.120 72 F CA -0.587 57.193 58.000 -0.366 0.000 1.102 72 F CB 1.264 39.733 39.000 -0.885 0.000 1.183 72 F HN 0.514 nan 8.300 nan 0.000 0.476 73 A N 2.806 125.690 122.820 0.106 0.000 2.294 73 A HA 0.603 4.923 4.320 0.000 0.000 0.316 73 A C -0.018 177.773 177.584 0.345 0.000 1.359 73 A CA -0.416 51.723 52.037 0.170 0.000 0.956 73 A CB -0.312 18.697 19.000 0.016 0.000 1.155 73 A HN 0.697 nan 8.150 nan 0.000 0.544 74 T N -0.494 114.246 114.554 0.311 0.000 2.840 74 T HA 0.666 5.016 4.350 0.000 0.000 0.287 74 T C -0.580 174.281 174.700 0.268 0.000 0.991 74 T CA -0.506 61.774 62.100 0.299 0.000 0.964 74 T CB 1.466 70.514 68.868 0.299 0.000 0.954 74 T HN 0.718 nan 8.240 nan 0.000 0.438 75 T N 1.920 116.639 114.554 0.274 0.000 3.293 75 T HA 0.530 4.880 4.350 0.000 0.000 0.320 75 T C -1.177 173.670 174.700 0.246 0.000 0.995 75 T CA -0.336 61.931 62.100 0.280 0.000 1.041 75 T CB 1.524 70.647 68.868 0.425 0.000 1.058 75 T HN 0.890 nan 8.240 nan 0.000 0.453 76 T N 4.582 119.248 114.554 0.186 0.000 2.809 76 T HA 0.569 4.919 4.350 0.000 0.000 0.284 76 T C -1.338 173.506 174.700 0.240 0.000 0.992 76 T CA -0.372 61.852 62.100 0.206 0.000 0.957 76 T CB 0.726 69.676 68.868 0.137 0.000 0.942 76 T HN 0.680 nan 8.240 nan 0.000 0.439 77 Y N 6.975 127.431 120.300 0.260 0.000 2.495 77 Y HA 0.307 4.858 4.550 0.000 0.000 0.362 77 Y C -1.542 174.496 175.900 0.230 0.000 0.956 77 Y CA -2.152 56.097 58.100 0.247 0.000 1.127 77 Y CB 1.498 40.124 38.460 0.277 0.000 1.173 77 Y HN 0.591 nan 8.280 nan 0.000 0.639 78 P HA -0.136 nan 4.420 nan 0.000 0.225 78 P C 0.926 178.303 177.300 0.128 0.000 1.148 78 P CA 1.070 64.302 63.100 0.219 0.000 0.779 78 P CB 0.312 32.060 31.700 0.081 0.000 0.780 79 A N -0.336 122.621 122.820 0.227 0.000 2.327 79 A HA 0.115 4.436 4.320 0.000 0.000 0.228 79 A C 1.021 178.664 177.584 0.100 0.000 1.275 79 A CA -0.002 52.132 52.037 0.162 0.000 0.875 79 A CB -1.327 17.783 19.000 0.183 0.000 0.925 79 A HN 0.165 nan 8.150 nan 0.000 0.493 80 T N -0.356 114.220 114.554 0.037 0.000 2.933 80 T HA 0.337 4.687 4.350 0.000 0.000 0.306 80 T C 1.489 175.734 174.700 -0.759 0.000 1.045 80 T CA 1.685 63.483 62.100 -0.502 0.000 1.143 80 T CB 0.003 68.722 68.868 -0.249 0.000 1.003 80 T HN 1.695 nan 8.240 nan 0.000 0.540 81 G N 3.192 110.970 108.800 -1.703 0.000 2.179 81 G HA2 -0.267 3.694 3.960 0.000 0.000 0.260 81 G HA3 -0.267 3.694 3.960 0.000 0.000 0.260 81 G C 0.375 175.088 174.900 -0.312 0.000 0.977 81 G CA 0.846 45.451 45.100 -0.826 0.000 0.641 81 G HN 1.336 nan 8.290 nan 0.000 0.533 82 T N -2.715 111.706 114.554 -0.221 0.000 2.849 82 T HA 0.565 4.915 4.350 0.000 0.000 0.276 82 T C 1.797 176.588 174.700 0.152 0.000 0.971 82 T CA 1.006 63.111 62.100 0.008 0.000 0.949 82 T CB 1.016 69.900 68.868 0.027 0.000 1.093 82 T HN 0.891 nan 8.240 nan 0.000 0.545 83 T N -2.288 112.341 114.554 0.125 0.000 3.098 83 T HA 0.060 4.410 4.350 0.000 0.000 0.266 83 T C 1.073 175.872 174.700 0.165 0.000 1.145 83 T CA 0.594 62.776 62.100 0.136 0.000 1.092 83 T CB -0.842 68.078 68.868 0.087 0.000 0.908 83 T HN 0.761 nan 8.240 nan 0.000 0.526 84 T N 2.242 116.920 114.554 0.207 0.000 2.906 84 T HA 0.271 4.621 4.350 0.000 0.000 0.320 84 T C -0.100 174.760 174.700 0.267 0.000 1.088 84 T CA -0.300 61.935 62.100 0.226 0.000 1.120 84 T CB 0.155 69.180 68.868 0.262 0.000 1.000 84 T HN 0.219 nan 8.240 nan 0.000 0.550 85 R N 2.641 123.258 120.500 0.195 0.000 2.795 85 R HA 0.470 4.811 4.340 0.000 0.000 0.275 85 R C -0.062 176.343 176.300 0.175 0.000 0.981 85 R CA -0.726 55.471 56.100 0.162 0.000 0.917 85 R CB 1.790 32.138 30.300 0.081 0.000 1.202 85 R HN 0.683 nan 8.270 nan 0.000 0.469 86 S N 0.098 115.911 115.700 0.189 0.000 2.589 86 S HA 0.180 4.651 4.470 0.000 0.000 0.265 86 S C -0.144 174.511 174.600 0.092 0.000 1.342 86 S CA -0.518 57.778 58.200 0.160 0.000 1.005 86 S CB 0.959 64.273 63.200 0.191 0.000 0.909 86 S HN 0.358 nan 8.310 nan 0.000 0.555 87 V N 0.854 120.809 119.914 0.068 0.000 2.555 87 V HA 0.802 4.922 4.120 0.000 0.000 0.302 87 V C -0.538 175.608 176.094 0.086 0.000 1.038 87 V CA -0.616 61.715 62.300 0.052 0.000 0.887 87 V CB 1.232 33.046 31.823 -0.015 0.000 0.991 87 V HN 0.965 nan 8.190 nan 0.000 0.434 88 A N 6.306 129.200 122.820 0.123 0.000 2.330 88 A HA 0.847 5.167 4.320 0.000 0.000 0.313 88 A C -0.743 176.953 177.584 0.187 0.000 1.124 88 A CA -0.234 51.903 52.037 0.166 0.000 0.774 88 A CB 1.543 20.650 19.000 0.179 0.000 1.198 88 A HN 1.847 nan 8.150 nan 0.000 0.465 89 V N 0.213 120.235 119.914 0.181 0.000 2.735 89 V HA 0.748 4.868 4.120 0.000 0.000 0.310 89 V C -0.284 175.964 176.094 0.256 0.000 1.061 89 V CA -1.030 61.366 62.300 0.161 0.000 0.913 89 V CB 1.671 33.494 31.823 -0.000 0.000 1.005 89 V HN 0.956 nan 8.190 nan 0.000 0.428 90 R N 4.082 124.746 120.500 0.274 0.000 2.207 90 R HA 0.644 4.984 4.340 0.000 0.000 0.334 90 R C 0.002 176.482 176.300 0.300 0.000 1.013 90 R CA -0.630 55.636 56.100 0.278 0.000 0.858 90 R CB 1.054 31.495 30.300 0.236 0.000 1.094 90 R HN 0.979 nan 8.270 nan 0.000 0.457 91 I N 0.961 121.729 120.570 0.331 0.000 2.945 91 I HA 0.226 4.396 4.170 0.000 0.000 0.292 91 I C 0.782 177.063 176.117 0.273 0.000 1.093 91 I CA -0.570 60.915 61.300 0.308 0.000 1.336 91 I CB 1.202 39.373 38.000 0.284 0.000 1.435 91 I HN 0.647 nan 8.210 nan 0.000 0.593 92 K N 1.645 122.191 120.400 0.244 0.000 2.118 92 K HA 0.057 4.378 4.320 0.000 0.000 0.214 92 K C 0.694 177.434 176.600 0.233 0.000 1.023 92 K CA 0.103 56.507 56.287 0.195 0.000 0.948 92 K CB -0.069 32.510 32.500 0.131 0.000 0.851 92 K HN 0.818 nan 8.250 nan 0.000 0.455 93 Q N -0.234 119.714 119.800 0.248 0.000 2.241 93 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 93 Q C 0.056 176.280 176.000 0.374 0.000 0.917 93 Q CA -0.076 55.898 55.803 0.285 0.000 0.919 93 Q CB 1.915 30.780 28.738 0.211 0.000 1.237 93 Q HN 0.420 nan 8.270 nan 0.000 0.434 94 A N 3.579 126.650 122.820 0.418 0.000 2.014 94 A HA 0.181 4.502 4.320 0.000 0.000 0.218 94 A C 0.974 178.776 177.584 0.364 0.000 1.163 94 A CA 1.064 53.315 52.037 0.357 0.000 0.652 94 A CB -0.346 18.942 19.000 0.479 0.000 0.808 94 A HN 0.851 nan 8.150 nan 0.000 0.449 95 A N -0.838 122.143 122.820 0.270 0.000 2.246 95 A HA 0.549 4.869 4.320 0.000 0.000 0.291 95 A C 0.981 178.547 177.584 -0.030 0.000 1.103 95 A CA 0.256 52.271 52.037 -0.037 0.000 0.844 95 A CB 0.520 19.222 19.000 -0.497 0.000 1.136 95 A HN 0.209 nan 8.150 nan 0.000 0.500 96 K N -0.366 119.941 120.400 -0.156 0.000 2.314 96 K HA 0.164 4.484 4.320 0.000 0.000 0.198 96 K C 1.057 177.540 176.600 -0.195 0.000 1.045 96 K CA 1.421 57.578 56.287 -0.217 0.000 0.988 96 K CB -0.124 32.260 32.500 -0.193 0.000 0.783 96 K HN 0.729 nan 8.250 nan 0.000 0.484 97 G N -1.391 107.268 108.800 -0.234 0.000 3.434 97 G HA2 0.444 4.404 3.960 0.000 0.000 0.192 97 G HA3 0.444 4.404 3.960 0.000 0.000 0.192 97 G C 0.670 175.435 174.900 -0.225 0.000 1.704 97 G CA 0.034 44.993 45.100 -0.235 0.000 0.936 97 G HN 0.382 nan 8.290 nan 0.000 0.623 98 G N -1.286 107.337 108.800 -0.295 0.000 2.612 98 G HA2 0.087 4.047 3.960 0.000 0.000 0.200 98 G HA3 0.087 4.047 3.960 0.000 0.000 0.200 98 G C 1.537 176.406 174.900 -0.052 0.000 1.053 98 G CA 1.200 46.216 45.100 -0.140 0.000 0.707 98 G HN 1.526 nan 8.290 nan 0.000 0.497 99 A N 0.630 123.411 122.820 -0.065 0.000 1.821 99 A HA 0.381 4.701 4.320 0.000 0.000 0.215 99 A C 1.632 179.188 177.584 -0.046 0.000 1.214 99 A CA 2.217 54.233 52.037 -0.035 0.000 0.608 99 A CB -0.300 18.675 19.000 -0.041 0.000 0.862 99 A HN 0.685 nan 8.150 nan 0.000 0.448 100 R N 0.897 121.348 120.500 -0.080 0.000 3.266 100 R HA 0.343 4.684 4.340 0.000 0.000 0.224 100 R C 1.313 177.512 176.300 -0.169 0.000 1.525 100 R CA 0.454 56.501 56.100 -0.089 0.000 1.364 100 R CB -0.990 29.262 30.300 -0.080 0.000 1.276 100 R HN 0.479 nan 8.270 nan 0.000 0.660 101 G N 1.818 110.504 108.800 -0.190 0.000 2.863 101 G HA2 -0.410 3.550 3.960 0.000 0.000 0.248 101 G HA3 -0.410 3.550 3.960 0.000 0.000 0.248 101 G C 0.067 174.559 174.900 -0.680 0.000 1.155 101 G CA 1.214 46.020 45.100 -0.491 0.000 0.752 101 G HN 0.784 nan 8.290 nan 0.000 0.666 102 Q N -1.458 118.108 119.800 -0.390 0.000 2.468 102 Q HA -0.163 4.177 4.340 0.000 0.000 0.289 102 Q C -0.494 175.304 176.000 -0.337 0.000 1.299 102 Q CA 0.474 56.107 55.803 -0.284 0.000 0.838 102 Q CB -1.888 26.712 28.738 -0.231 0.000 1.195 102 Q HN 0.669 nan 8.270 nan 0.000 0.456 103 W N 0.328 121.580 121.300 -0.081 0.000 2.187 103 W HA 0.284 4.945 4.660 0.001 0.000 0.348 103 W C 1.007 177.401 176.519 -0.208 0.000 1.282 103 W CA 0.039 57.309 57.345 -0.124 0.000 1.271 103 W CB 0.430 29.850 29.460 -0.067 0.000 1.170 103 W HN 0.357 nan 8.180 nan 0.000 0.583 104 A N 2.148 124.966 122.820 -0.003 0.000 2.295 104 A HA 0.893 5.214 4.320 0.000 0.000 0.318 104 A C 0.342 177.621 177.584 -0.509 0.000 1.134 104 A CA 0.295 52.211 52.037 -0.202 0.000 0.827 104 A CB 0.711 19.501 19.000 -0.350 0.000 1.136 104 A HN 1.321 nan 8.150 nan 0.000 0.493 105 G N -0.230 108.266 108.800 -0.507 0.000 2.353 105 G HA2 0.437 4.397 3.960 0.000 0.000 0.615 105 G HA3 0.437 4.397 3.960 0.000 0.000 0.615 105 G C -0.132 174.501 174.900 -0.444 0.000 1.280 105 G CA -0.193 44.328 45.100 -0.966 0.000 1.000 105 G HN 1.907 nan 8.290 nan 0.000 0.516 106 S N -0.219 115.349 115.700 -0.220 0.000 2.634 106 S HA 0.757 5.227 4.470 0.000 0.000 0.261 106 S C 1.687 176.306 174.600 0.032 0.000 1.271 106 S CA 0.902 59.103 58.200 0.003 0.000 0.985 106 S CB 0.967 64.240 63.200 0.122 0.000 0.968 106 S HN 2.866 nan 8.310 nan 0.000 0.568 107 G N 1.114 109.947 108.800 0.056 0.000 2.611 107 G HA2 -0.134 3.826 3.960 0.000 0.000 0.301 107 G HA3 -0.134 3.826 3.960 0.000 0.000 0.301 107 G C 0.809 175.733 174.900 0.041 0.000 1.233 107 G CA 0.641 45.778 45.100 0.062 0.000 0.993 107 G HN 1.901 nan 8.290 nan 0.000 0.553 108 A N 0.659 123.518 122.820 0.064 0.000 2.278 108 A HA 0.642 4.963 4.320 0.000 0.000 0.212 108 A C 1.940 179.579 177.584 0.091 0.000 1.213 108 A CA 1.658 53.739 52.037 0.074 0.000 0.840 108 A CB -0.914 18.142 19.000 0.094 0.000 0.866 108 A HN 2.893 nan 8.150 nan 0.000 0.489 109 G N -1.227 107.580 108.800 0.012 0.000 2.712 109 G HA2 0.014 3.975 3.960 0.000 0.000 0.683 109 G HA3 0.014 3.975 3.960 0.000 0.000 0.683 109 G C -0.675 174.253 174.900 0.046 0.000 1.320 109 G CA -0.594 44.427 45.100 -0.132 0.000 0.847 109 G HN 0.461 nan 8.290 nan 0.000 0.553 110 F N 1.043 121.021 119.950 0.046 0.000 2.350 110 F HA 0.554 5.081 4.527 0.001 0.000 0.365 110 F C 0.826 176.377 175.800 -0.415 0.000 1.122 110 F CA -1.415 56.522 58.000 -0.106 0.000 1.139 110 F CB 1.366 40.341 39.000 -0.042 0.000 1.220 110 F HN 0.641 nan 8.300 nan 0.000 0.499 111 E N 3.542 123.422 120.200 -0.533 0.000 2.360 111 E HA 0.226 4.576 4.350 0.000 0.000 0.269 111 E C -0.293 175.811 176.600 -0.828 0.000 1.022 111 E CA -0.507 55.087 56.400 -1.343 0.000 0.887 111 E CB 0.598 29.818 29.700 -0.800 0.000 0.990 111 E HN 0.343 nan 8.360 nan 0.000 0.426 112 R N 2.098 121.973 120.500 -1.041 0.000 2.445 112 R HA 0.439 4.779 4.340 0.000 0.000 0.308 112 R C -0.513 175.717 176.300 -0.116 0.000 0.961 112 R CA -0.780 55.148 56.100 -0.286 0.000 0.862 112 R CB 1.491 31.836 30.300 0.075 0.000 1.144 112 R HN 0.548 nan 8.270 nan 0.000 0.447 113 A N 2.435 125.238 122.820 -0.029 0.000 2.406 113 A HA 0.134 4.454 4.320 0.000 0.000 0.243 113 A C 0.163 177.813 177.584 0.111 0.000 1.082 113 A CA -0.174 51.874 52.037 0.019 0.000 0.786 113 A CB 0.203 19.196 19.000 -0.012 0.000 1.029 113 A HN 0.681 nan 8.150 nan 0.000 0.495 114 E N -0.356 119.915 120.200 0.117 0.000 2.390 114 E HA 0.383 4.733 4.350 0.000 0.000 0.261 114 E C 1.022 177.696 176.600 0.123 0.000 1.076 114 E CA 0.765 57.257 56.400 0.154 0.000 0.905 114 E CB 0.398 30.177 29.700 0.132 0.000 0.984 114 E HN 1.296 nan 8.360 nan 0.000 0.427 115 G N 1.622 110.518 108.800 0.159 0.000 2.249 115 G HA2 -0.298 3.662 3.960 0.000 0.000 0.273 115 G HA3 -0.298 3.662 3.960 0.000 0.000 0.273 115 G C 0.569 175.519 174.900 0.083 0.000 1.036 115 G CA 0.609 45.790 45.100 0.134 0.000 0.824 115 G HN 0.400 nan 8.290 nan 0.000 0.504 116 S N -1.229 114.508 115.700 0.062 0.000 2.554 116 S HA 0.452 4.922 4.470 0.000 0.000 0.226 116 S C -0.092 174.169 174.600 -0.564 0.000 0.980 116 S CA 0.012 58.067 58.200 -0.241 0.000 0.939 116 S CB 0.313 63.313 63.200 -0.334 0.000 0.832 116 S HN 0.518 nan 8.310 nan 0.000 0.486 117 Y N 0.057 120.445 120.300 0.146 0.000 2.492 117 Y HA 0.590 5.141 4.550 0.001 0.000 0.346 117 Y C -0.422 175.599 175.900 0.201 0.000 0.997 117 Y CA -1.038 57.162 58.100 0.167 0.000 1.025 117 Y CB 1.189 39.840 38.460 0.319 0.000 1.263 117 Y HN -0.074 nan 8.280 nan 0.000 0.454 118 I N 2.727 123.461 120.570 0.274 0.000 2.509 118 I HA 0.372 4.542 4.170 0.000 0.000 0.293 118 I C -1.291 174.981 176.117 0.259 0.000 1.020 118 I CA -0.866 60.588 61.300 0.258 0.000 1.088 118 I CB 1.709 39.791 38.000 0.137 0.000 1.267 118 I HN 0.551 nan 8.210 nan 0.000 0.430 119 Y N 5.990 126.428 120.300 0.229 0.000 2.409 119 Y HA 0.627 5.177 4.550 0.000 0.000 0.339 119 Y C -0.215 175.769 175.900 0.140 0.000 1.033 119 Y CA -0.687 57.542 58.100 0.215 0.000 1.094 119 Y CB 2.201 40.756 38.460 0.158 0.000 1.210 119 Y HN 0.383 nan 8.280 nan 0.000 0.456 120 I N 2.644 123.370 120.570 0.260 0.000 2.533 120 I HA 0.886 5.056 4.170 0.000 0.000 0.290 120 I C -1.403 174.830 176.117 0.193 0.000 1.056 120 I CA -0.369 61.042 61.300 0.186 0.000 1.057 120 I CB 1.133 39.207 38.000 0.123 0.000 1.240 120 I HN 0.705 nan 8.210 nan 0.000 0.423 121 A N 7.589 130.501 122.820 0.153 0.000 2.612 121 A HA 0.786 5.106 4.320 0.000 0.000 0.293 121 A C -3.025 174.577 177.584 0.029 0.000 1.075 121 A CA -1.223 50.885 52.037 0.118 0.000 0.680 121 A CB 1.521 20.586 19.000 0.108 0.000 1.279 121 A HN 0.428 nan 8.150 nan 0.000 0.411 122 P HA 0.018 nan 4.420 nan 0.000 0.267 122 P C -0.562 176.634 177.300 -0.173 0.000 1.200 122 P CA 0.070 62.904 63.100 -0.442 0.000 0.772 122 P CB 0.408 31.451 31.700 -1.095 0.000 0.855 123 N N 2.780 121.424 118.700 -0.094 0.000 3.245 123 N HA -0.020 4.720 4.740 0.000 0.000 0.296 123 N C 0.208 175.693 175.510 -0.042 0.000 1.254 123 N CA -0.164 52.858 53.050 -0.047 0.000 1.190 123 N CB -1.211 37.270 38.487 -0.011 0.000 1.460 123 N HN 0.290 nan 8.380 nan 0.000 0.538 124 N N 0.281 118.950 118.700 -0.052 0.000 2.194 124 N HA 0.191 4.931 4.740 0.000 0.000 0.231 124 N C 0.909 176.450 175.510 0.052 0.000 1.247 124 N CA 0.159 53.205 53.050 -0.007 0.000 0.884 124 N CB 0.159 38.629 38.487 -0.029 0.000 1.146 124 N HN 0.218 nan 8.380 nan 0.000 0.516 125 G N 0.492 109.309 108.800 0.028 0.000 2.175 125 G HA2 -0.308 3.653 3.960 0.000 0.000 0.244 125 G HA3 -0.308 3.653 3.960 0.000 0.000 0.244 125 G C 0.666 175.640 174.900 0.122 0.000 0.982 125 G CA 0.321 45.455 45.100 0.057 0.000 0.641 125 G HN 0.326 nan 8.290 nan 0.000 0.527 126 L N 0.671 121.962 121.223 0.113 0.000 2.129 126 L HA 0.172 4.513 4.340 0.000 0.000 0.212 126 L C 2.299 179.210 176.870 0.068 0.000 1.087 126 L CA 2.263 57.188 54.840 0.142 0.000 0.757 126 L CB -0.238 41.875 42.059 0.089 0.000 0.896 126 L HN 0.442 nan 8.230 nan 0.000 0.434 127 L N -1.424 119.772 121.223 -0.044 0.000 2.627 127 L HA 0.016 4.356 4.340 0.000 0.000 0.232 127 L C 1.854 178.587 176.870 -0.228 0.000 1.150 127 L CA 0.053 54.804 54.840 -0.148 0.000 0.917 127 L CB -0.862 41.094 42.059 -0.173 0.000 1.104 127 L HN 0.183 nan 8.230 nan 0.000 0.445 128 T N -0.178 114.188 114.554 -0.313 0.000 2.635 128 T HA -0.212 4.138 4.350 0.000 0.000 0.267 128 T C 2.046 176.531 174.700 -0.357 0.000 1.040 128 T CA 2.393 64.192 62.100 -0.502 0.000 1.156 128 T CB -0.204 67.932 68.868 -1.219 0.000 0.863 128 T HN 0.568 nan 8.240 nan 0.000 0.430 129 T N 0.376 114.766 114.554 -0.273 0.000 2.942 129 T HA 0.019 4.369 4.350 0.000 0.000 0.265 129 T C 2.064 176.686 174.700 -0.130 0.000 1.062 129 T CA 0.656 62.665 62.100 -0.152 0.000 1.139 129 T CB -0.815 68.031 68.868 -0.037 0.000 0.883 129 T HN 0.181 nan 8.240 nan 0.000 0.468 130 V N 2.115 121.944 119.914 -0.142 0.000 2.282 130 V HA -0.141 3.979 4.120 0.000 0.000 0.249 130 V C 2.760 178.821 176.094 -0.055 0.000 1.057 130 V CA 1.813 64.038 62.300 -0.124 0.000 1.032 130 V CB -0.779 30.722 31.823 -0.537 0.000 0.645 130 V HN 0.482 nan 8.190 nan 0.000 0.447 131 L N -0.583 120.565 121.223 -0.125 0.000 2.093 131 L HA -0.151 4.189 4.340 0.000 0.000 0.208 131 L C 2.557 179.424 176.870 -0.006 0.000 1.085 131 L CA 1.628 56.450 54.840 -0.031 0.000 0.755 131 L CB -0.615 41.390 42.059 -0.091 0.000 0.904 131 L HN 0.410 nan 8.230 nan 0.000 0.435 132 E N 0.557 120.706 120.200 -0.084 0.000 2.047 132 E HA -0.218 4.133 4.350 0.000 0.000 0.191 132 E C 1.965 178.489 176.600 -0.127 0.000 0.987 132 E CA 1.335 57.677 56.400 -0.096 0.000 0.799 132 E CB 0.171 29.795 29.700 -0.126 0.000 0.752 132 E HN 0.537 nan 8.360 nan 0.000 0.449 133 E N -0.945 119.128 120.200 -0.212 0.000 2.170 133 E HA -0.094 4.256 4.350 0.000 0.000 0.191 133 E C 1.863 178.214 176.600 -0.416 0.000 0.981 133 E CA 0.614 56.792 56.400 -0.369 0.000 0.830 133 E CB 0.105 29.494 29.700 -0.519 0.000 0.775 133 E HN 0.428 nan 8.360 nan 0.000 0.470 134 H N -0.465 118.592 119.070 -0.022 0.000 2.729 134 H HA 0.222 4.778 4.556 0.000 0.000 0.263 134 H C 1.177 176.540 175.328 0.058 0.000 0.961 134 H CA 0.792 56.855 56.048 0.025 0.000 1.217 134 H CB 0.910 30.696 29.762 0.039 0.000 1.447 134 H HN 0.163 nan 8.280 nan 0.000 0.496 135 G N 1.178 110.070 108.800 0.153 0.000 2.860 135 G HA2 -0.215 3.746 3.960 0.000 0.000 0.553 135 G HA3 -0.215 3.746 3.960 0.000 0.000 0.553 135 G C -0.782 174.276 174.900 0.263 0.000 1.439 135 G CA -0.089 45.102 45.100 0.151 0.000 0.879 135 G HN 0.571 nan 8.290 nan 0.000 0.545 136 Y N -2.686 117.640 120.300 0.045 0.000 2.597 136 Y HA 0.779 5.329 4.550 0.000 0.000 0.340 136 Y C 0.584 176.511 175.900 0.045 0.000 1.097 136 Y CA -1.307 56.826 58.100 0.055 0.000 1.037 136 Y CB 1.040 39.519 38.460 0.032 0.000 1.305 136 Y HN 0.458 nan 8.280 nan 0.000 0.463 137 L N 0.662 121.958 121.223 0.123 0.000 2.500 137 L HA 0.327 4.668 4.340 0.000 0.000 0.219 137 L C -0.232 176.670 176.870 0.052 0.000 1.057 137 L CA 0.365 55.222 54.840 0.029 0.000 0.854 137 L CB 0.428 42.538 42.059 0.086 0.000 1.078 137 L HN 0.857 nan 8.230 nan 0.000 0.480 138 E N -0.280 120.040 120.200 0.200 0.000 2.390 138 E HA 0.708 5.059 4.350 0.000 0.000 0.280 138 E C -1.482 175.185 176.600 0.111 0.000 0.992 138 E CA -0.961 55.503 56.400 0.107 0.000 0.790 138 E CB 2.365 32.155 29.700 0.150 0.000 1.248 138 E HN -0.082 nan 8.360 nan 0.000 0.447 139 A N 1.686 124.355 122.820 -0.251 0.000 2.488 139 A HA 0.703 5.023 4.320 0.000 0.000 0.298 139 A C -2.029 175.205 177.584 -0.584 0.000 1.044 139 A CA -0.641 51.250 52.037 -0.243 0.000 0.693 139 A CB 1.022 19.901 19.000 -0.201 0.000 1.272 139 A HN 0.533 nan 8.150 nan 0.000 0.402 140 Y N 0.059 120.389 120.300 0.050 0.000 2.524 140 Y HA 0.512 5.062 4.550 0.000 0.000 0.347 140 Y C 0.249 176.167 175.900 0.030 0.000 1.005 140 Y CA -0.645 57.482 58.100 0.045 0.000 1.025 140 Y CB 1.839 40.336 38.460 0.062 0.000 1.275 140 Y HN 0.787 nan 8.280 nan 0.000 0.460 141 E N 1.380 121.684 120.200 0.173 0.000 2.338 141 E HA 0.354 4.705 4.350 0.000 0.000 0.272 141 E C -1.224 175.444 176.600 0.113 0.000 1.029 141 E CA -0.371 56.094 56.400 0.109 0.000 0.872 141 E CB 0.932 30.677 29.700 0.075 0.000 1.015 141 E HN 0.469 nan 8.360 nan 0.000 0.417 142 V N 5.240 125.201 119.914 0.078 0.000 2.339 142 V HA 0.102 4.222 4.120 0.000 0.000 0.261 142 V C 0.962 177.055 176.094 -0.001 0.000 1.058 142 V CA 0.322 62.645 62.300 0.038 0.000 0.897 142 V CB 0.455 32.297 31.823 0.030 0.000 1.052 142 V HN 0.916 nan 8.190 nan 0.000 0.480 143 T N -0.694 113.854 114.554 -0.009 0.000 2.993 143 T HA 0.119 4.469 4.350 0.000 0.000 0.260 143 T C 0.878 175.548 174.700 -0.051 0.000 0.939 143 T CA 0.366 62.451 62.100 -0.024 0.000 0.886 143 T CB 0.415 69.287 68.868 0.007 0.000 1.209 143 T HN 0.488 nan 8.240 nan 0.000 0.518 144 S N 3.788 119.449 115.700 -0.064 0.000 2.531 144 S HA 0.278 4.749 4.470 0.000 0.000 0.279 144 S C -1.319 173.195 174.600 -0.143 0.000 1.305 144 S CA -1.277 56.876 58.200 -0.077 0.000 1.058 144 S CB 1.030 64.203 63.200 -0.044 0.000 0.899 144 S HN 0.158 nan 8.310 nan 0.000 0.493 145 P HA -0.022 nan 4.420 nan 0.000 0.239 145 P C 0.452 177.644 177.300 -0.181 0.000 1.184 145 P CA 0.695 63.719 63.100 -0.126 0.000 0.760 145 P CB 0.059 31.714 31.700 -0.075 0.000 0.884 146 K N 0.080 120.343 120.400 -0.228 0.000 2.288 146 K HA -0.006 4.314 4.320 0.000 0.000 0.201 146 K C 1.709 177.838 176.600 -0.785 0.000 1.048 146 K CA 1.415 57.486 56.287 -0.359 0.000 0.956 146 K CB -0.038 32.334 32.500 -0.213 0.000 0.746 146 K HN 0.196 nan 8.250 nan 0.000 0.461 147 V N -2.028 117.459 119.914 -0.712 0.000 3.485 147 V HA 0.288 4.408 4.120 0.000 0.000 0.280 147 V C 0.339 176.222 176.094 -0.352 0.000 1.495 147 V CA -0.599 61.214 62.300 -0.812 0.000 1.018 147 V CB -0.293 31.026 31.823 -0.839 0.000 0.818 147 V HN 0.145 nan 8.190 nan 0.000 0.436 148 I N -2.565 117.846 120.570 -0.265 0.000 2.892 148 I HA 0.827 4.998 4.170 0.000 0.000 0.306 148 I C -2.968 173.057 176.117 -0.153 0.000 1.078 148 I CA -2.793 58.395 61.300 -0.187 0.000 1.032 148 I CB 1.790 39.676 38.000 -0.189 0.000 1.229 148 I HN -0.192 nan 8.210 nan 0.000 0.435 149 P HA 0.171 nan 4.420 nan 0.000 0.271 149 P C -0.200 177.048 177.300 -0.087 0.000 1.218 149 P CA -0.032 63.010 63.100 -0.097 0.000 0.780 149 P CB 0.639 32.287 31.700 -0.087 0.000 0.901 150 E N 0.659 120.823 120.200 -0.061 0.000 2.204 150 E HA -0.159 4.191 4.350 0.000 0.000 0.194 150 E C 0.197 176.780 176.600 -0.028 0.000 0.989 150 E CA 1.077 57.451 56.400 -0.043 0.000 0.824 150 E CB 0.030 29.712 29.700 -0.031 0.000 0.756 150 E HN 0.538 nan 8.360 nan 0.000 0.477 151 Q N 0.951 120.737 119.800 -0.023 0.000 3.064 151 Q HA 0.213 4.553 4.340 0.000 0.000 0.258 151 Q C -2.476 173.527 176.000 0.005 0.000 0.972 151 Q CA -1.613 54.189 55.803 -0.001 0.000 0.761 151 Q CB 1.418 30.159 28.738 0.006 0.000 1.281 151 Q HN 0.053 nan 8.270 nan 0.000 0.455 152 P HA 0.032 nan 4.420 nan 0.000 0.276 152 P C -0.286 177.085 177.300 0.119 0.000 1.230 152 P CA -0.340 62.768 63.100 0.013 0.000 0.776 152 P CB 0.932 32.573 31.700 -0.099 0.000 0.888 153 E N 4.663 124.936 120.200 0.122 0.000 2.498 153 E HA 0.002 4.352 4.350 0.000 0.000 0.252 153 E C -1.606 175.125 176.600 0.218 0.000 1.025 153 E CA -1.315 55.179 56.400 0.157 0.000 0.938 153 E CB -0.047 29.761 29.700 0.179 0.000 0.947 153 E HN 0.282 nan 8.360 nan 0.000 0.478 154 P HA -0.182 nan 4.420 nan 0.000 0.216 154 P C 0.734 177.984 177.300 -0.082 0.000 1.150 154 P CA 1.812 64.922 63.100 0.018 0.000 0.843 154 P CB 0.117 31.814 31.700 -0.005 0.000 0.787 155 T N -6.050 108.519 114.554 0.025 0.000 3.144 155 T HA 0.108 4.459 4.350 0.000 0.000 0.249 155 T C 0.335 175.114 174.700 0.131 0.000 1.089 155 T CA 0.005 62.116 62.100 0.017 0.000 0.989 155 T CB -0.627 68.243 68.868 0.004 0.000 0.992 155 T HN -0.126 nan 8.240 nan 0.000 0.540 156 F N 1.430 121.406 119.950 0.042 0.000 2.576 156 F HA 0.445 4.973 4.527 0.001 0.000 0.365 156 F C -0.192 175.686 175.800 0.129 0.000 1.506 156 F CA -2.781 55.269 58.000 0.083 0.000 1.113 156 F CB -0.058 38.987 39.000 0.074 0.000 1.293 156 F HN -0.011 nan 8.300 nan 0.000 0.540 157 Y N 0.162 120.449 120.300 -0.021 0.000 2.421 157 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 157 Y C 2.442 178.171 175.900 -0.286 0.000 1.136 157 Y CA 1.159 59.017 58.100 -0.403 0.000 1.255 157 Y CB -0.959 36.855 38.460 -1.077 0.000 0.991 157 Y HN 0.332 nan 8.280 nan 0.000 0.552 158 G N -0.338 108.612 108.800 0.250 0.000 2.469 158 G HA2 -0.308 3.653 3.960 0.000 0.000 0.220 158 G HA3 -0.308 3.653 3.960 0.000 0.000 0.220 158 G C 1.959 176.914 174.900 0.091 0.000 1.136 158 G CA 1.004 46.335 45.100 0.386 0.000 0.759 158 G HN 0.321 nan 8.290 nan 0.000 0.562 159 R N -0.010 120.279 120.500 -0.351 0.000 2.055 159 R HA -0.006 4.334 4.340 0.000 0.000 0.226 159 R C 2.486 178.576 176.300 -0.349 0.000 1.135 159 R CA 1.165 56.892 56.100 -0.620 0.000 0.959 159 R CB -0.134 29.281 30.300 -1.476 0.000 0.854 159 R HN 0.210 nan 8.270 nan 0.000 0.431 160 E N 0.153 120.171 120.200 -0.304 0.000 2.106 160 E HA -0.134 4.216 4.350 0.000 0.000 0.192 160 E C 1.631 178.085 176.600 -0.243 0.000 0.984 160 E CA 1.082 57.331 56.400 -0.252 0.000 0.806 160 E CB 0.115 29.667 29.700 -0.247 0.000 0.750 160 E HN 0.379 nan 8.360 nan 0.000 0.458 161 M N -0.325 119.135 119.600 -0.232 0.000 2.313 161 M HA 0.144 4.625 4.480 0.000 0.000 0.273 161 M C 1.374 177.697 176.300 0.037 0.000 1.049 161 M CA 0.094 55.301 55.300 -0.154 0.000 1.004 161 M CB 0.998 33.446 32.600 -0.253 0.000 1.461 161 M HN -0.103 nan 8.290 nan 0.000 0.514 162 V N -1.106 118.832 119.914 0.041 0.000 3.442 162 V HA 0.291 4.411 4.120 0.000 0.000 0.205 162 V C 2.204 178.277 176.094 -0.035 0.000 1.320 162 V CA 0.969 63.324 62.300 0.091 0.000 1.306 162 V CB -0.632 31.335 31.823 0.241 0.000 1.267 162 V HN 0.261 nan 8.190 nan 0.000 0.538 163 A N 0.546 123.300 122.820 -0.110 0.000 1.858 163 A HA -0.133 4.187 4.320 0.000 0.000 0.216 163 A C 2.097 179.541 177.584 -0.234 0.000 1.190 163 A CA 2.156 54.025 52.037 -0.279 0.000 0.617 163 A CB -0.592 18.194 19.000 -0.357 0.000 0.827 163 A HN 0.473 nan 8.150 nan 0.000 0.443 164 I N 0.470 120.929 120.570 -0.184 0.000 2.099 164 I HA -0.181 3.989 4.170 0.000 0.000 0.239 164 I C -0.370 175.714 176.117 -0.055 0.000 1.066 164 I CA 1.819 63.039 61.300 -0.133 0.000 1.324 164 I CB -1.168 36.766 38.000 -0.110 0.000 1.037 164 I HN 0.266 nan 8.210 nan 0.000 0.401 165 P HA -0.161 nan 4.420 nan 0.000 0.218 165 P C 1.732 179.012 177.300 -0.033 0.000 1.149 165 P CA 1.995 65.072 63.100 -0.038 0.000 0.817 165 P CB -0.215 31.441 31.700 -0.075 0.000 0.785 166 S N 0.415 116.072 115.700 -0.071 0.000 2.383 166 S HA -0.145 4.325 4.470 0.000 0.000 0.229 166 S C 2.225 176.752 174.600 -0.122 0.000 1.030 166 S CA 1.360 59.506 58.200 -0.090 0.000 1.002 166 S CB -1.388 61.731 63.200 -0.134 0.000 0.829 166 S HN 0.157 nan 8.310 nan 0.000 0.467 167 A N 1.772 124.488 122.820 -0.174 0.000 1.929 167 A HA -0.055 4.266 4.320 0.000 0.000 0.216 167 A C 2.176 179.640 177.584 -0.200 0.000 1.176 167 A CA 1.270 53.173 52.037 -0.223 0.000 0.628 167 A CB -1.075 17.745 19.000 -0.300 0.000 0.816 167 A HN 0.705 nan 8.150 nan 0.000 0.444 168 H N -0.148 118.844 119.070 -0.131 0.000 2.353 168 H HA -0.069 4.487 4.556 0.000 0.000 0.300 168 H C 2.082 177.417 175.328 0.012 0.000 1.090 168 H CA 1.802 57.791 56.048 -0.098 0.000 1.327 168 H CB -0.258 29.336 29.762 -0.281 0.000 1.383 168 H HN 0.413 nan 8.280 nan 0.000 0.508 169 L N 0.143 121.431 121.223 0.109 0.000 2.046 169 L HA -0.151 4.189 4.340 0.000 0.000 0.208 169 L C 2.943 179.833 176.870 0.032 0.000 1.077 169 L CA 0.960 55.860 54.840 0.101 0.000 0.747 169 L CB -0.472 41.625 42.059 0.065 0.000 0.896 169 L HN 0.201 nan 8.230 nan 0.000 0.432 170 A N -0.013 122.788 122.820 -0.032 0.000 1.940 170 A HA -0.153 4.167 4.320 0.000 0.000 0.219 170 A C 2.344 179.904 177.584 -0.040 0.000 1.176 170 A CA 1.680 53.678 52.037 -0.065 0.000 0.631 170 A CB -0.649 18.282 19.000 -0.115 0.000 0.814 170 A HN 0.403 nan 8.150 nan 0.000 0.446 171 A N -1.966 120.839 122.820 -0.025 0.000 2.235 171 A HA 0.403 4.724 4.320 0.000 0.000 0.208 171 A C 1.710 179.315 177.584 0.035 0.000 1.172 171 A CA 1.243 53.276 52.037 -0.007 0.000 0.786 171 A CB -0.896 18.088 19.000 -0.027 0.000 0.804 171 A HN 1.903 nan 8.150 nan 0.000 0.479 172 G N -1.979 106.852 108.800 0.051 0.000 2.144 172 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 172 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 172 G C 0.039 174.978 174.900 0.066 0.000 0.988 172 G CA -0.076 45.048 45.100 0.040 0.000 0.659 172 G HN 0.641 nan 8.290 nan 0.000 0.522 173 F N 2.894 122.846 119.950 0.002 0.000 2.602 173 F HA 0.471 4.998 4.527 0.001 0.000 0.385 173 F C -1.358 174.420 175.800 -0.036 0.000 1.063 173 F CA -1.449 56.549 58.000 -0.003 0.000 1.233 173 F CB 0.604 39.622 39.000 0.029 0.000 1.067 173 F HN -0.005 nan 8.300 nan 0.000 0.564 174 P HA -0.064 nan 4.420 nan 0.000 0.263 174 P C 0.604 177.802 177.300 -0.170 0.000 1.195 174 P CA -0.040 62.872 63.100 -0.313 0.000 0.762 174 P CB 0.720 32.177 31.700 -0.404 0.000 0.799 175 L N 4.528 125.706 121.223 -0.075 0.000 2.043 175 L HA -0.234 4.106 4.340 0.000 0.000 0.212 175 L C 1.950 178.583 176.870 -0.395 0.000 1.075 175 L CA 2.612 57.411 54.840 -0.070 0.000 0.752 175 L CB -1.377 40.694 42.059 0.019 0.000 0.891 175 L HN 0.413 nan 8.230 nan 0.000 0.432 176 S N -2.025 113.340 115.700 -0.558 0.000 2.555 176 S HA -0.074 4.397 4.470 0.000 0.000 0.230 176 S C 1.496 175.787 174.600 -0.515 0.000 0.978 176 S CA 0.792 58.399 58.200 -0.987 0.000 0.934 176 S CB -0.587 62.327 63.200 -0.477 0.000 0.766 176 S HN 0.680 nan 8.310 nan 0.000 0.533 177 E N 0.930 120.965 120.200 -0.275 0.000 2.479 177 E HA 0.068 4.418 4.350 0.000 0.000 0.193 177 E C 1.759 178.467 176.600 0.179 0.000 1.049 177 E CA 0.405 56.756 56.400 -0.082 0.000 0.870 177 E CB 0.385 29.924 29.700 -0.268 0.000 0.944 177 E HN 0.636 nan 8.360 nan 0.000 0.492 178 V N -2.388 117.599 119.914 0.121 0.000 2.809 178 V HA 0.209 4.329 4.120 0.000 0.000 0.256 178 V C 0.900 177.028 176.094 0.056 0.000 1.080 178 V CA 1.044 63.407 62.300 0.105 0.000 1.102 178 V CB -0.192 31.669 31.823 0.064 0.000 0.705 178 V HN 0.179 nan 8.190 nan 0.000 0.475 179 G N 0.594 109.430 108.800 0.060 0.000 2.333 179 G HA2 0.318 4.278 3.960 0.000 0.000 0.288 179 G HA3 0.318 4.278 3.960 0.000 0.000 0.288 179 G C -0.634 174.366 174.900 0.167 0.000 1.286 179 G CA -0.702 44.453 45.100 0.092 0.000 0.865 179 G HN 0.779 nan 8.290 nan 0.000 0.506 180 R N -0.002 120.593 120.500 0.159 0.000 2.641 180 R HA 0.518 4.859 4.340 0.000 0.000 0.269 180 R C -2.496 173.961 176.300 0.262 0.000 1.074 180 R CA -0.890 55.320 56.100 0.183 0.000 1.133 180 R CB 0.226 30.587 30.300 0.103 0.000 1.029 180 R HN 0.250 nan 8.270 nan 0.000 0.488 181 P HA 0.010 nan 4.420 nan 0.000 0.268 181 P C -0.789 176.481 177.300 -0.049 0.000 1.205 181 P CA 0.085 63.169 63.100 -0.027 0.000 0.771 181 P CB 0.501 32.186 31.700 -0.026 0.000 0.858 182 L N 2.798 123.946 121.223 -0.125 0.000 2.295 182 L HA 0.295 4.635 4.340 0.000 0.000 0.285 182 L C 1.001 177.818 176.870 -0.088 0.000 1.035 182 L CA -0.601 54.181 54.840 -0.096 0.000 0.806 182 L CB 0.887 42.884 42.059 -0.102 0.000 1.214 182 L HN 0.328 nan 8.230 nan 0.000 0.426 183 E N 1.085 121.223 120.200 -0.104 0.000 2.390 183 E HA -0.078 4.272 4.350 0.000 0.000 0.261 183 E C 0.130 176.678 176.600 -0.087 0.000 1.076 183 E CA -0.162 56.201 56.400 -0.062 0.000 0.905 183 E CB 1.010 30.698 29.700 -0.020 0.000 0.984 183 E HN 0.545 nan 8.360 nan 0.000 0.427 184 D N 0.847 121.284 120.400 0.061 0.000 2.158 184 D HA -0.222 4.419 4.640 0.000 0.000 0.197 184 D C 1.705 178.022 176.300 0.029 0.000 0.995 184 D CA 1.798 55.867 54.000 0.114 0.000 0.846 184 D CB 0.058 40.957 40.800 0.165 0.000 0.941 184 D HN 0.637 nan 8.370 nan 0.000 0.456 185 H N -1.035 118.051 119.070 0.027 0.000 2.524 185 H HA 0.183 4.739 4.556 0.000 0.000 0.282 185 H C 1.369 176.699 175.328 0.004 0.000 1.016 185 H CA 0.938 56.992 56.048 0.011 0.000 1.270 185 H CB -0.273 29.495 29.762 0.010 0.000 1.394 185 H HN 0.241 nan 8.280 nan 0.000 0.568 186 E N 0.672 120.544 120.200 -0.546 0.000 2.481 186 E HA 0.112 4.462 4.350 0.000 0.000 0.195 186 E C -0.139 176.365 176.600 -0.161 0.000 1.047 186 E CA -0.040 56.154 56.400 -0.344 0.000 0.867 186 E CB 0.341 29.823 29.700 -0.363 0.000 0.858 186 E HN 0.567 nan 8.360 nan 0.000 0.513 187 I N 2.231 122.716 120.570 -0.141 0.000 2.301 187 I HA 0.048 4.218 4.170 0.000 0.000 0.292 187 I C 0.005 176.068 176.117 -0.091 0.000 1.046 187 I CA -0.589 60.635 61.300 -0.127 0.000 1.282 187 I CB 1.100 38.986 38.000 -0.191 0.000 1.409 187 I HN -0.225 nan 8.210 nan 0.000 0.484 188 V N 7.749 127.622 119.914 -0.068 0.000 2.599 188 V HA 0.114 4.234 4.120 0.000 0.000 0.300 188 V C 0.551 176.603 176.094 -0.070 0.000 1.034 188 V CA 0.217 62.493 62.300 -0.039 0.000 1.115 188 V CB 0.198 32.015 31.823 -0.009 0.000 0.934 188 V HN 0.701 nan 8.190 nan 0.000 0.485 189 R N 3.533 123.995 120.500 -0.064 0.000 2.744 189 R HA 0.605 4.946 4.340 0.000 0.000 0.279 189 R C -0.903 175.360 176.300 -0.060 0.000 0.977 189 R CA -0.642 55.368 56.100 -0.150 0.000 0.906 189 R CB 2.172 32.366 30.300 -0.176 0.000 1.197 189 R HN 0.658 nan 8.270 nan 0.000 0.463 190 F N -0.527 119.411 119.950 -0.019 0.000 2.403 190 F HA 0.440 4.967 4.527 0.001 0.000 0.326 190 F C 0.126 175.918 175.800 -0.013 0.000 1.081 190 F CA -1.045 56.947 58.000 -0.013 0.000 1.041 190 F CB 0.589 39.581 39.000 -0.014 0.000 1.234 190 F HN 0.188 nan 8.300 nan 0.000 0.503 191 N N 1.978 120.847 118.700 0.283 0.000 2.497 191 N HA 0.188 4.929 4.740 0.000 0.000 0.271 191 N C -0.861 174.815 175.510 0.277 0.000 1.142 191 N CA -0.430 52.729 53.050 0.181 0.000 0.965 191 N CB 0.752 39.304 38.487 0.108 0.000 1.077 191 N HN 0.533 nan 8.380 nan 0.000 0.462 192 R N 3.105 123.714 120.500 0.181 0.000 2.215 192 R HA 0.300 4.640 4.340 0.000 0.000 0.336 192 R C -2.148 174.207 176.300 0.091 0.000 0.996 192 R CA -1.555 54.650 56.100 0.176 0.000 0.847 192 R CB 0.760 31.143 30.300 0.137 0.000 1.127 192 R HN 0.365 nan 8.270 nan 0.000 0.465 193 P HA -0.046 nan 4.420 nan 0.000 0.261 193 P C -0.578 176.747 177.300 0.041 0.000 1.183 193 P CA 0.109 63.235 63.100 0.044 0.000 0.761 193 P CB 0.696 32.414 31.700 0.029 0.000 0.785 194 A N 4.176 127.015 122.820 0.032 0.000 2.354 194 A HA 0.301 4.621 4.320 0.000 0.000 0.269 194 A C 0.226 177.827 177.584 0.028 0.000 1.109 194 A CA -0.616 51.438 52.037 0.028 0.000 0.800 194 A CB 0.341 19.352 19.000 0.018 0.000 1.045 194 A HN 0.402 nan 8.150 nan 0.000 0.489 195 V N 3.437 123.371 119.914 0.034 0.000 2.485 195 V HA 0.059 4.179 4.120 0.000 0.000 0.287 195 V C 0.349 176.454 176.094 0.020 0.000 1.022 195 V CA 0.086 62.405 62.300 0.032 0.000 1.067 195 V CB 0.318 32.167 31.823 0.044 0.000 0.967 195 V HN 0.816 nan 8.190 nan 0.000 0.479 196 E N 4.131 124.341 120.200 0.017 0.000 2.194 196 E HA 0.137 4.487 4.350 0.000 0.000 0.284 196 E C 0.042 176.647 176.600 0.007 0.000 1.035 196 E CA -0.185 56.221 56.400 0.011 0.000 0.836 196 E CB 1.228 30.935 29.700 0.011 0.000 1.070 196 E HN 0.582 nan 8.360 nan 0.000 0.401 197 Q N 3.368 123.170 119.800 0.003 0.000 2.641 197 Q HA -0.016 4.324 4.340 0.000 0.000 0.225 197 Q C -0.553 175.446 176.000 -0.000 0.000 1.309 197 Q CA -0.120 55.683 55.803 -0.001 0.000 0.935 197 Q CB 0.149 28.884 28.738 -0.005 0.000 1.557 197 Q HN 0.344 nan 8.270 nan 0.000 0.563 198 D N 1.554 121.955 120.400 0.002 0.000 2.283 198 D HA 0.282 4.923 4.640 0.000 0.000 0.248 198 D C 1.013 177.313 176.300 -0.000 0.000 1.072 198 D CA 0.876 54.877 54.000 0.002 0.000 0.929 198 D CB 1.080 41.883 40.800 0.004 0.000 1.182 198 D HN 0.612 nan 8.370 nan 0.000 0.433 199 G N 3.535 112.335 108.800 -0.001 0.000 2.667 199 G HA2 -0.365 3.595 3.960 0.000 0.000 0.379 199 G HA3 -0.365 3.595 3.960 0.000 0.000 0.379 199 G C 0.790 175.688 174.900 -0.003 0.000 1.236 199 G CA 0.961 46.060 45.100 -0.002 0.000 0.946 199 G HN 0.688 nan 8.290 nan 0.000 0.573 200 E N 1.157 121.355 120.200 -0.003 0.000 2.474 200 E HA 0.465 4.815 4.350 0.000 0.000 0.195 200 E C 1.254 177.852 176.600 -0.004 0.000 1.039 200 E CA 0.183 56.580 56.400 -0.005 0.000 0.881 200 E CB 0.392 30.089 29.700 -0.005 0.000 0.970 200 E HN 0.642 nan 8.360 nan 0.000 0.486 201 A N 0.912 123.732 122.820 -0.001 0.000 2.252 201 A HA 0.635 4.955 4.320 0.000 0.000 0.305 201 A C -0.480 177.105 177.584 0.001 0.000 1.097 201 A CA -0.420 51.618 52.037 0.001 0.000 0.849 201 A CB 0.575 19.578 19.000 0.005 0.000 1.142 201 A HN 0.133 nan 8.150 nan 0.000 0.499 202 L N 0.811 122.036 121.223 0.004 0.000 2.376 202 L HA 0.484 4.824 4.340 0.000 0.000 0.275 202 L C -1.089 175.790 176.870 0.014 0.000 0.987 202 L CA -0.715 54.129 54.840 0.007 0.000 0.828 202 L CB 1.951 44.012 42.059 0.003 0.000 1.249 202 L HN 0.376 nan 8.230 nan 0.000 0.409 203 V N 2.500 122.423 119.914 0.016 0.000 2.347 203 V HA 0.816 4.936 4.120 0.000 0.000 0.280 203 V C 0.482 176.590 176.094 0.024 0.000 1.021 203 V CA -0.138 62.174 62.300 0.020 0.000 0.847 203 V CB 0.971 32.804 31.823 0.016 0.000 0.990 203 V HN 0.945 nan 8.190 nan 0.000 0.444 204 G N 3.433 112.250 108.800 0.028 0.000 3.195 204 G HA2 0.838 4.798 3.960 0.000 0.000 0.217 204 G HA3 0.838 4.798 3.960 0.000 0.000 0.217 204 G C -0.762 174.155 174.900 0.028 0.000 1.166 204 G CA 0.039 45.158 45.100 0.030 0.000 0.812 204 G HN 1.061 nan 8.290 nan 0.000 0.617 205 V N -2.572 117.357 119.914 0.026 0.000 3.130 205 V HA 0.770 4.890 4.120 0.000 0.000 0.310 205 V C -0.282 175.825 176.094 0.022 0.000 1.158 205 V CA -1.112 61.200 62.300 0.022 0.000 1.029 205 V CB 1.464 33.294 31.823 0.011 0.000 1.057 205 V HN 0.643 nan 8.190 nan 0.000 0.436 206 V N 2.969 122.897 119.914 0.024 0.000 2.446 206 V HA 0.191 4.311 4.120 0.000 0.000 0.276 206 V C 1.703 177.801 176.094 0.006 0.000 1.030 206 V CA 0.940 63.254 62.300 0.024 0.000 1.033 206 V CB 0.317 32.155 31.823 0.025 0.000 0.993 206 V HN 1.229 nan 8.190 nan 0.000 0.477 207 S N 3.665 119.369 115.700 0.006 0.000 2.425 207 S HA 0.392 4.862 4.470 0.000 0.000 0.225 207 S C 0.695 175.285 174.600 -0.017 0.000 1.024 207 S CA 0.417 58.601 58.200 -0.026 0.000 0.951 207 S CB 0.246 63.398 63.200 -0.080 0.000 0.796 207 S HN 1.287 nan 8.310 nan 0.000 0.498 208 A N 0.566 123.390 122.820 0.008 0.000 2.594 208 A HA 0.614 4.934 4.320 0.000 0.000 0.296 208 A C -1.208 176.250 177.584 -0.211 0.000 1.061 208 A CA -0.850 51.136 52.037 -0.086 0.000 0.689 208 A CB 0.721 19.674 19.000 -0.079 0.000 1.280 208 A HN 0.199 nan 8.150 nan 0.000 0.406 209 I N 1.913 122.290 120.570 -0.322 0.000 2.371 209 I HA 0.205 4.375 4.170 0.000 0.000 0.290 209 I C -0.033 175.574 176.117 -0.851 0.000 1.028 209 I CA -0.112 60.880 61.300 -0.513 0.000 1.345 209 I CB 1.050 38.800 38.000 -0.416 0.000 1.407 209 I HN 0.752 nan 8.210 nan 0.000 0.501 210 D N 6.863 126.742 120.400 -0.868 0.000 2.470 210 D HA 0.057 4.697 4.640 0.000 0.000 0.226 210 D C 0.195 176.203 176.300 -0.485 0.000 1.196 210 D CA -0.098 53.356 54.000 -0.910 0.000 0.979 210 D CB 0.079 40.258 40.800 -1.035 0.000 1.059 210 D HN 0.261 nan 8.370 nan 0.000 0.515 211 H N 3.412 122.337 119.070 -0.241 0.000 2.707 211 H HA 0.156 4.713 4.556 0.000 0.000 0.359 211 H C -1.401 173.667 175.328 -0.433 0.000 1.113 211 H CA -1.414 54.521 56.048 -0.188 0.000 1.422 211 H CB 0.734 30.423 29.762 -0.122 0.000 1.443 211 H HN 0.436 nan 8.280 nan 0.000 0.591 212 P HA 0.059 nan 4.420 nan 0.000 0.261 212 P C 0.426 177.599 177.300 -0.212 0.000 1.352 212 P CA 0.274 63.172 63.100 -0.336 0.000 0.891 212 P CB 0.046 31.485 31.700 -0.435 0.000 1.383 213 F N 0.163 120.155 119.950 0.071 0.000 2.619 213 F HA 0.343 4.870 4.527 0.000 0.000 0.293 213 F C 1.936 177.613 175.800 -0.205 0.000 1.119 213 F CA 0.604 58.575 58.000 -0.048 0.000 1.445 213 F CB -1.123 37.794 39.000 -0.140 0.000 1.119 213 F HN 0.066 nan 8.300 nan 0.000 0.573 214 G N 0.947 109.564 108.800 -0.305 0.000 2.176 214 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 214 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 214 G C 0.003 174.659 174.900 -0.407 0.000 1.024 214 G CA -0.114 44.440 45.100 -0.910 0.000 0.755 214 G HN 0.294 nan 8.290 nan 0.000 0.507 215 N N -0.676 117.921 118.700 -0.172 0.000 2.444 215 N HA 0.420 5.160 4.740 0.000 0.000 0.255 215 N C 0.189 175.631 175.510 -0.113 0.000 1.255 215 N CA -0.024 53.023 53.050 -0.004 0.000 0.933 215 N CB 1.558 40.217 38.487 0.286 0.000 1.143 215 N HN 0.106 nan 8.380 nan 0.000 0.453 216 V N 1.818 121.756 119.914 0.040 0.000 2.357 216 V HA 0.267 4.388 4.120 0.000 0.000 0.284 216 V C -0.707 175.519 176.094 0.220 0.000 1.018 216 V CA -0.765 61.543 62.300 0.013 0.000 0.841 216 V CB 0.645 32.457 31.823 -0.019 0.000 0.991 216 V HN 0.510 nan 8.190 nan 0.000 0.437 217 W N 3.223 124.484 121.300 -0.066 0.000 2.433 217 W HA 0.647 5.307 4.660 0.000 0.000 0.315 217 W C 0.660 177.122 176.519 -0.094 0.000 1.087 217 W CA -0.973 56.321 57.345 -0.084 0.000 1.205 217 W CB 1.606 31.022 29.460 -0.072 0.000 1.288 217 W HN 0.656 nan 8.180 nan 0.000 0.504 218 T N -0.568 114.048 114.554 0.103 0.000 2.936 218 T HA 0.234 4.585 4.350 0.000 0.000 0.282 218 T C 0.741 175.441 174.700 0.000 0.000 1.003 218 T CA -0.725 61.402 62.100 0.045 0.000 1.005 218 T CB 1.313 70.205 68.868 0.039 0.000 1.097 218 T HN 0.373 nan 8.240 nan 0.000 0.532 219 N N 0.303 119.007 118.700 0.006 0.000 2.314 219 N HA 0.075 4.815 4.740 0.000 0.000 0.200 219 N C -0.146 175.513 175.510 0.249 0.000 1.135 219 N CA -0.295 52.767 53.050 0.021 0.000 0.835 219 N CB -0.575 37.907 38.487 -0.009 0.000 0.989 219 N HN 0.708 nan 8.380 nan 0.000 0.478 220 I N 1.834 122.531 120.570 0.212 0.000 2.308 220 I HA 0.042 4.213 4.170 0.000 0.000 0.293 220 I C 0.766 176.976 176.117 0.155 0.000 1.078 220 I CA -0.435 60.955 61.300 0.150 0.000 1.292 220 I CB 0.088 38.119 38.000 0.052 0.000 1.423 220 I HN 0.159 nan 8.210 nan 0.000 0.493 221 H N 6.610 125.669 119.070 -0.019 0.000 2.547 221 H HA 0.178 4.734 4.556 0.001 0.000 0.362 221 H C 1.206 176.362 175.328 -0.287 0.000 1.181 221 H CA -0.173 55.662 56.048 -0.355 0.000 1.376 221 H CB 1.257 30.722 29.762 -0.494 0.000 1.488 221 H HN 0.610 nan 8.280 nan 0.000 0.583 222 R N 1.009 120.924 120.500 -0.975 0.000 2.103 222 R HA -0.172 4.169 4.340 0.000 0.000 0.242 222 R C 1.817 177.966 176.300 -0.251 0.000 1.142 222 R CA 2.400 58.154 56.100 -0.575 0.000 0.960 222 R CB -0.551 29.358 30.300 -0.652 0.000 0.858 222 R HN 0.783 nan 8.270 nan 0.000 0.439 223 T N -1.394 113.161 114.554 0.003 0.000 2.833 223 T HA -0.113 4.238 4.350 0.000 0.000 0.269 223 T C 1.397 176.089 174.700 -0.014 0.000 1.054 223 T CA 1.435 63.554 62.100 0.032 0.000 1.135 223 T CB -0.298 68.611 68.868 0.068 0.000 0.869 223 T HN 0.276 nan 8.240 nan 0.000 0.466 224 D N 1.532 121.931 120.400 -0.002 0.000 2.117 224 D HA 0.001 4.641 4.640 0.000 0.000 0.197 224 D C 2.199 178.469 176.300 -0.049 0.000 0.987 224 D CA 0.948 54.937 54.000 -0.018 0.000 0.829 224 D CB -0.177 40.627 40.800 0.007 0.000 0.961 224 D HN 0.399 nan 8.370 nan 0.000 0.460 225 L N 0.914 122.084 121.223 -0.087 0.000 2.056 225 L HA -0.135 4.206 4.340 0.000 0.000 0.207 225 L C 2.398 179.209 176.870 -0.097 0.000 1.078 225 L CA 1.052 55.830 54.840 -0.104 0.000 0.749 225 L CB -0.439 41.526 42.059 -0.156 0.000 0.901 225 L HN -0.048 nan 8.230 nan 0.000 0.433 226 E N 0.360 120.495 120.200 -0.108 0.000 2.118 226 E HA -0.298 4.053 4.350 0.000 0.000 0.195 226 E C 2.096 178.658 176.600 -0.065 0.000 0.992 226 E CA 1.294 57.639 56.400 -0.092 0.000 0.804 226 E CB -0.072 29.572 29.700 -0.093 0.000 0.741 226 E HN 0.286 nan 8.360 nan 0.000 0.458 227 K N 0.244 120.611 120.400 -0.054 0.000 2.281 227 K HA -0.123 4.198 4.320 0.000 0.000 0.203 227 K C 1.427 178.005 176.600 -0.036 0.000 1.046 227 K CA 1.233 57.495 56.287 -0.041 0.000 0.938 227 K CB 0.074 32.554 32.500 -0.034 0.000 0.737 227 K HN 0.097 nan 8.250 nan 0.000 0.458 228 A N -0.771 122.024 122.820 -0.041 0.000 2.430 228 A HA 0.338 4.659 4.320 0.000 0.000 0.243 228 A C 1.011 178.573 177.584 -0.037 0.000 1.254 228 A CA 0.352 52.369 52.037 -0.035 0.000 0.914 228 A CB 0.132 19.113 19.000 -0.032 0.000 0.998 228 A HN 0.374 nan 8.150 nan 0.000 0.515 229 G N -0.150 108.622 108.800 -0.045 0.000 2.160 229 G HA2 -0.234 3.727 3.960 0.000 0.000 0.251 229 G HA3 -0.234 3.727 3.960 0.000 0.000 0.251 229 G C 0.058 174.926 174.900 -0.052 0.000 1.008 229 G CA 0.428 45.501 45.100 -0.045 0.000 0.724 229 G HN 0.500 nan 8.290 nan 0.000 0.514 230 I N 1.380 121.910 120.570 -0.067 0.000 2.312 230 I HA 0.545 4.715 4.170 0.000 0.000 0.291 230 I C 1.099 177.144 176.117 -0.119 0.000 1.031 230 I CA 0.365 61.618 61.300 -0.077 0.000 1.293 230 I CB 1.079 39.035 38.000 -0.074 0.000 1.403 230 I HN 0.194 nan 8.210 nan 0.000 0.484 231 G N 4.718 113.456 108.800 -0.104 0.000 2.818 231 G HA2 0.467 4.427 3.960 0.000 0.000 0.286 231 G HA3 0.467 4.427 3.960 0.000 0.000 0.286 231 G C -1.302 173.544 174.900 -0.090 0.000 1.364 231 G CA -0.558 44.451 45.100 -0.152 0.000 0.938 231 G HN 0.244 nan 8.290 nan 0.000 0.490 232 Y N 0.150 120.422 120.300 -0.046 0.000 2.811 232 Y HA 0.305 4.856 4.550 0.000 0.000 0.334 232 Y C 1.719 177.602 175.900 -0.028 0.000 1.247 232 Y CA 1.612 59.688 58.100 -0.039 0.000 1.526 232 Y CB 0.897 39.332 38.460 -0.042 0.000 1.284 232 Y HN 1.174 nan 8.280 nan 0.000 0.586 233 G N 0.857 109.753 108.800 0.159 0.000 2.258 233 G HA2 -0.213 3.747 3.960 0.000 0.000 0.233 233 G HA3 -0.213 3.747 3.960 0.000 0.000 0.233 233 G C 0.360 175.290 174.900 0.050 0.000 1.006 233 G CA -0.238 44.908 45.100 0.078 0.000 0.620 233 G HN 1.094 nan 8.290 nan 0.000 0.511 234 A N 1.000 123.845 122.820 0.042 0.000 2.492 234 A HA 0.601 4.922 4.320 0.000 0.000 0.254 234 A C 0.784 178.385 177.584 0.027 0.000 1.091 234 A CA 0.301 52.350 52.037 0.021 0.000 0.768 234 A CB 0.056 19.056 19.000 0.001 0.000 1.028 234 A HN 0.543 nan 8.150 nan 0.000 0.498 235 R N 2.037 122.552 120.500 0.024 0.000 2.296 235 R HA 0.385 4.726 4.340 0.000 0.000 0.323 235 R C -0.708 175.608 176.300 0.027 0.000 1.067 235 R CA 0.162 56.279 56.100 0.028 0.000 0.946 235 R CB 0.227 30.541 30.300 0.024 0.000 0.991 235 R HN 0.648 nan 8.270 nan 0.000 0.448 236 L N 2.646 123.890 121.223 0.036 0.000 2.330 236 L HA 0.560 4.900 4.340 0.000 0.000 0.271 236 L C 0.243 177.144 176.870 0.051 0.000 1.013 236 L CA -1.012 53.849 54.840 0.036 0.000 0.816 236 L CB 1.780 43.858 42.059 0.032 0.000 1.287 236 L HN 0.471 nan 8.230 nan 0.000 0.435 237 R N 2.347 122.876 120.500 0.047 0.000 2.310 237 R HA 0.499 4.839 4.340 0.000 0.000 0.324 237 R C -1.672 174.673 176.300 0.075 0.000 0.955 237 R CA -0.716 55.420 56.100 0.060 0.000 0.830 237 R CB 1.277 31.598 30.300 0.035 0.000 1.154 237 R HN 0.421 nan 8.270 nan 0.000 0.458 238 L N 4.434 125.733 121.223 0.127 0.000 2.295 238 L HA 0.410 4.751 4.340 0.000 0.000 0.281 238 L C -1.087 175.908 176.870 0.209 0.000 1.018 238 L CA 0.035 54.959 54.840 0.140 0.000 0.841 238 L CB 1.875 44.007 42.059 0.121 0.000 1.218 238 L HN 0.569 nan 8.230 nan 0.000 0.424 239 T N 6.304 120.936 114.554 0.131 0.000 2.744 239 T HA 0.543 4.893 4.350 0.000 0.000 0.291 239 T C 0.006 174.782 174.700 0.128 0.000 0.957 239 T CA -0.292 61.873 62.100 0.107 0.000 1.002 239 T CB 0.550 69.444 68.868 0.043 0.000 0.919 239 T HN 0.391 nan 8.240 nan 0.000 0.468 240 L N 2.718 124.047 121.223 0.176 0.000 2.331 240 L HA 0.418 4.759 4.340 0.000 0.000 0.275 240 L C 0.864 177.794 176.870 0.101 0.000 1.022 240 L CA -0.636 54.297 54.840 0.156 0.000 0.812 240 L CB 1.080 43.284 42.059 0.241 0.000 1.257 240 L HN 0.647 nan 8.230 nan 0.000 0.435 241 D N 1.680 122.126 120.400 0.077 0.000 3.077 241 D HA -0.214 4.427 4.640 0.000 0.000 0.217 241 D C 1.059 177.381 176.300 0.037 0.000 1.162 241 D CA 1.611 55.646 54.000 0.058 0.000 0.943 241 D CB -0.648 40.194 40.800 0.070 0.000 1.122 241 D HN 1.060 nan 8.370 nan 0.000 0.413 242 G N -1.915 106.905 108.800 0.033 0.000 2.284 242 G HA2 -0.332 3.628 3.960 0.000 0.000 0.247 242 G HA3 -0.332 3.628 3.960 0.000 0.000 0.247 242 G C 0.979 175.879 174.900 0.000 0.000 1.012 242 G CA 1.146 46.256 45.100 0.017 0.000 0.618 242 G HN 1.437 nan 8.290 nan 0.000 0.521 243 V N -1.972 117.936 119.914 -0.010 0.000 3.432 243 V HA 0.670 4.790 4.120 0.000 0.000 0.298 243 V C 0.630 176.670 176.094 -0.090 0.000 1.464 243 V CA 0.336 62.613 62.300 -0.039 0.000 1.046 243 V CB 0.393 32.197 31.823 -0.032 0.000 0.887 243 V HN 0.337 nan 8.190 nan 0.000 0.441 244 L N 3.777 124.940 121.223 -0.101 0.000 2.435 244 L HA 0.499 4.840 4.340 0.000 0.000 0.253 244 L C -2.480 174.219 176.870 -0.286 0.000 1.087 244 L CA -1.460 53.217 54.840 -0.271 0.000 0.950 244 L CB 1.619 43.518 42.059 -0.267 0.000 1.304 244 L HN 0.012 nan 8.230 nan 0.000 0.453 245 P HA 0.047 nan 4.420 nan 0.000 0.249 245 P C -0.286 176.922 177.300 -0.153 0.000 1.737 245 P CA -0.147 62.878 63.100 -0.124 0.000 1.128 245 P CB -0.278 31.370 31.700 -0.087 0.000 1.942 246 F N 1.488 121.437 119.950 -0.001 0.000 2.563 246 F HA 0.101 4.628 4.527 0.001 0.000 0.363 246 F C 1.389 177.197 175.800 0.012 0.000 1.123 246 F CA 0.682 58.686 58.000 0.006 0.000 1.307 246 F CB 0.511 39.523 39.000 0.019 0.000 1.115 246 F HN 0.211 nan 8.300 nan 0.000 0.592 247 E N 2.010 122.334 120.200 0.207 0.000 2.241 247 E HA 0.743 5.093 4.350 0.000 0.000 0.263 247 E C -1.092 175.581 176.600 0.121 0.000 0.882 247 E CA -0.824 55.652 56.400 0.126 0.000 0.769 247 E CB 1.944 31.684 29.700 0.065 0.000 1.185 247 E HN 0.661 nan 8.360 nan 0.000 0.415 248 A N 3.635 126.516 122.820 0.101 0.000 2.608 248 A HA 0.658 4.978 4.320 0.000 0.000 0.292 248 A C -2.860 174.765 177.584 0.068 0.000 1.066 248 A CA -1.393 50.695 52.037 0.084 0.000 0.676 248 A CB 1.387 20.445 19.000 0.096 0.000 1.277 248 A HN 0.347 nan 8.150 nan 0.000 0.413 249 P HA 0.356 nan 4.420 nan 0.000 0.274 249 P C -0.423 176.923 177.300 0.077 0.000 1.231 249 P CA -0.260 62.874 63.100 0.058 0.000 0.790 249 P CB 0.569 32.298 31.700 0.048 0.000 0.951 250 L N 3.219 124.493 121.223 0.086 0.000 2.477 250 L HA 0.244 4.584 4.340 0.000 0.000 0.272 250 L C 0.271 177.275 176.870 0.224 0.000 1.157 250 L CA 1.075 55.995 54.840 0.135 0.000 0.889 250 L CB -0.502 41.610 42.059 0.090 0.000 1.158 250 L HN 0.552 nan 8.230 nan 0.000 0.473 251 T N 2.035 116.707 114.554 0.196 0.000 2.916 251 T HA 0.574 4.924 4.350 0.000 0.000 0.292 251 T C -2.183 172.476 174.700 -0.068 0.000 1.055 251 T CA -1.751 60.368 62.100 0.031 0.000 1.009 251 T CB 1.671 70.516 68.868 -0.038 0.000 1.118 251 T HN 0.337 nan 8.240 nan 0.000 0.497 252 P HA 0.118 nan 4.420 nan 0.000 0.221 252 P C 0.528 177.660 177.300 -0.281 0.000 1.150 252 P CA 0.896 63.678 63.100 -0.530 0.000 0.800 252 P CB 0.213 31.502 31.700 -0.686 0.000 0.787 253 T N -3.702 110.653 114.554 -0.332 0.000 2.787 253 T HA 0.371 4.721 4.350 0.000 0.000 0.297 253 T C 0.077 174.456 174.700 -0.535 0.000 1.221 253 T CA -0.612 61.169 62.100 -0.532 0.000 1.006 253 T CB 0.117 68.776 68.868 -0.347 0.000 1.328 253 T HN -0.336 nan 8.240 nan 0.000 0.509 254 F N 1.204 120.968 119.950 -0.311 0.000 2.102 254 F HA 0.136 4.663 4.527 0.000 0.000 0.298 254 F C 2.760 178.470 175.800 -0.149 0.000 1.105 254 F CA 1.202 59.041 58.000 -0.267 0.000 1.239 254 F CB -0.948 37.880 39.000 -0.287 0.000 0.991 254 F HN 0.624 nan 8.300 nan 0.000 0.474 255 A N -0.145 122.705 122.820 0.050 0.000 2.121 255 A HA -0.140 4.181 4.320 0.000 0.000 0.218 255 A C 1.714 179.291 177.584 -0.012 0.000 1.154 255 A CA 1.530 53.578 52.037 0.018 0.000 0.679 255 A CB -0.779 18.224 19.000 0.004 0.000 0.795 255 A HN 0.283 nan 8.150 nan 0.000 0.458 256 D N 0.348 120.722 120.400 -0.044 0.000 2.309 256 D HA -0.043 4.597 4.640 0.000 0.000 0.212 256 D C 1.914 178.205 176.300 -0.015 0.000 0.968 256 D CA 1.165 55.137 54.000 -0.046 0.000 0.882 256 D CB -0.203 40.547 40.800 -0.082 0.000 0.918 256 D HN 0.491 nan 8.370 nan 0.000 0.503 257 A N 0.058 122.881 122.820 0.005 0.000 2.168 257 A HA 0.332 4.652 4.320 0.000 0.000 0.215 257 A C 1.660 179.259 177.584 0.025 0.000 1.152 257 A CA 1.492 53.544 52.037 0.027 0.000 0.716 257 A CB -0.221 18.808 19.000 0.048 0.000 0.794 257 A HN 0.330 nan 8.150 nan 0.000 0.465 258 G N -0.507 108.302 108.800 0.015 0.000 2.742 258 G HA2 -0.241 3.720 3.960 0.000 0.000 0.255 258 G HA3 -0.241 3.720 3.960 0.000 0.000 0.255 258 G C -0.126 174.784 174.900 0.017 0.000 1.322 258 G CA -0.027 45.081 45.100 0.013 0.000 0.967 258 G HN 0.547 nan 8.290 nan 0.000 0.556 259 E N 0.864 121.076 120.200 0.021 0.000 2.481 259 E HA 0.239 4.589 4.350 0.000 0.000 0.263 259 E C 0.707 177.321 176.600 0.024 0.000 0.992 259 E CA 0.133 56.546 56.400 0.021 0.000 0.938 259 E CB 0.583 30.299 29.700 0.026 0.000 0.933 259 E HN 0.411 nan 8.360 nan 0.000 0.453 260 I N 1.818 122.399 120.570 0.018 0.000 2.775 260 I HA -0.139 4.031 4.170 0.000 0.000 0.290 260 I C 1.555 177.689 176.117 0.028 0.000 1.203 260 I CA 1.294 62.604 61.300 0.015 0.000 1.433 260 I CB 0.046 38.051 38.000 0.008 0.000 1.354 260 I HN 0.937 nan 8.210 nan 0.000 0.579 261 G N 4.122 112.940 108.800 0.031 0.000 2.217 261 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 261 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 261 G C 0.288 175.230 174.900 0.070 0.000 0.990 261 G CA -0.365 44.766 45.100 0.052 0.000 0.627 261 G HN 0.582 nan 8.290 nan 0.000 0.522 262 N N 0.980 119.718 118.700 0.062 0.000 2.453 262 N HA 0.380 5.120 4.740 0.000 0.000 0.253 262 N C 0.754 176.314 175.510 0.083 0.000 1.252 262 N CA -0.275 52.819 53.050 0.073 0.000 0.917 262 N CB 0.423 38.945 38.487 0.059 0.000 1.117 262 N HN 0.178 nan 8.380 nan 0.000 0.442 263 I N 1.161 121.790 120.570 0.099 0.000 2.556 263 I HA 0.134 4.305 4.170 0.000 0.000 0.284 263 I C 0.567 176.741 176.117 0.094 0.000 1.114 263 I CA -0.469 60.888 61.300 0.096 0.000 1.418 263 I CB -0.381 37.700 38.000 0.135 0.000 1.394 263 I HN 0.405 nan 8.210 nan 0.000 0.552 264 A N 8.182 131.070 122.820 0.113 0.000 2.318 264 A HA 0.750 5.070 4.320 0.000 0.000 0.317 264 A C -0.426 177.292 177.584 0.224 0.000 1.159 264 A CA -0.545 51.575 52.037 0.139 0.000 0.799 264 A CB 0.824 19.887 19.000 0.105 0.000 1.194 264 A HN 0.624 nan 8.150 nan 0.000 0.479 265 I N 3.380 124.061 120.570 0.185 0.000 2.354 265 I HA 0.538 4.709 4.170 0.000 0.000 0.292 265 I C -0.487 175.759 176.117 0.215 0.000 0.989 265 I CA -0.479 60.920 61.300 0.164 0.000 1.188 265 I CB 1.080 39.127 38.000 0.078 0.000 1.342 265 I HN 0.840 nan 8.210 nan 0.000 0.457 266 Y N 4.585 124.873 120.300 -0.019 0.000 2.705 266 Y HA 0.700 5.250 4.550 0.000 0.000 0.332 266 Y C -1.829 174.042 175.900 -0.049 0.000 1.221 266 Y CA -1.457 56.624 58.100 -0.031 0.000 1.059 266 Y CB 1.139 39.501 38.460 -0.164 0.000 1.298 266 Y HN 0.195 nan 8.280 nan 0.000 0.459 267 L N 3.733 124.945 121.223 -0.017 0.000 2.272 267 L HA 0.369 4.710 4.340 0.000 0.000 0.289 267 L C -0.440 176.367 176.870 -0.106 0.000 1.032 267 L CA -0.832 53.896 54.840 -0.188 0.000 0.810 267 L CB 1.062 43.024 42.059 -0.162 0.000 1.205 267 L HN 0.822 nan 8.230 nan 0.000 0.422 268 N N 0.848 119.368 118.700 -0.300 0.000 2.294 268 N HA -0.027 4.713 4.740 0.000 0.000 0.248 268 N C 0.943 176.376 175.510 -0.129 0.000 1.300 268 N CA -0.084 52.866 53.050 -0.167 0.000 0.925 268 N CB 0.337 38.484 38.487 -0.567 0.000 1.188 268 N HN 0.521 nan 8.380 nan 0.000 0.512 269 S N -1.529 114.131 115.700 -0.067 0.000 2.595 269 S HA -0.029 4.442 4.470 0.000 0.000 0.235 269 S C 0.956 175.548 174.600 -0.013 0.000 0.974 269 S CA 0.192 58.391 58.200 -0.002 0.000 0.942 269 S CB -0.445 62.806 63.200 0.085 0.000 0.766 269 S HN 0.603 nan 8.310 nan 0.000 0.536 270 R N 0.571 121.018 120.500 -0.088 0.000 2.359 270 R HA 0.312 4.652 4.340 0.000 0.000 0.231 270 R C 1.294 177.523 176.300 -0.117 0.000 0.913 270 R CA 0.305 56.410 56.100 0.008 0.000 1.075 270 R CB -0.077 30.315 30.300 0.154 0.000 1.087 270 R HN 0.507 nan 8.270 nan 0.000 0.515 271 G N 1.054 109.696 108.800 -0.264 0.000 2.147 271 G HA2 -0.308 3.653 3.960 0.000 0.000 0.244 271 G HA3 -0.308 3.653 3.960 0.000 0.000 0.244 271 G C -0.432 173.963 174.900 -0.841 0.000 1.005 271 G CA 0.008 44.777 45.100 -0.551 0.000 0.713 271 G HN 0.305 nan 8.290 nan 0.000 0.515 272 Y N -1.235 118.807 120.300 -0.430 0.000 2.361 272 Y HA 0.591 5.141 4.550 0.000 0.000 0.332 272 Y C 0.734 176.400 175.900 -0.391 0.000 1.101 272 Y CA -1.221 56.662 58.100 -0.362 0.000 1.137 272 Y CB 1.424 39.720 38.460 -0.273 0.000 1.207 272 Y HN 0.194 nan 8.280 nan 0.000 0.463 273 L N 3.161 124.293 121.223 -0.151 0.000 2.559 273 L HA 0.119 4.459 4.340 0.000 0.000 0.274 273 L C -0.301 176.436 176.870 -0.221 0.000 1.205 273 L CA 0.996 55.719 54.840 -0.196 0.000 0.907 273 L CB -0.434 41.560 42.059 -0.109 0.000 1.153 273 L HN 0.627 nan 8.230 nan 0.000 0.490 274 S N 5.267 120.710 115.700 -0.428 0.000 2.661 274 S HA 0.742 5.212 4.470 0.000 0.000 0.285 274 S C -0.992 173.396 174.600 -0.354 0.000 1.138 274 S CA -0.625 57.316 58.200 -0.432 0.000 0.855 274 S CB 1.883 64.614 63.200 -0.782 0.000 1.136 274 S HN 0.673 nan 8.310 nan 0.000 0.484 275 I N 0.533 121.077 120.570 -0.043 0.000 2.752 275 I HA 0.796 4.966 4.170 0.000 0.000 0.295 275 I C -1.352 174.901 176.117 0.227 0.000 1.219 275 I CA -0.415 60.935 61.300 0.082 0.000 1.030 275 I CB 1.635 39.555 38.000 -0.133 0.000 1.259 275 I HN 0.883 nan 8.210 nan 0.000 0.423 276 A N 6.556 129.535 122.820 0.266 0.000 2.588 276 A HA 0.759 5.080 4.320 0.000 0.000 0.290 276 A C -1.473 176.175 177.584 0.107 0.000 1.136 276 A CA -0.823 51.347 52.037 0.221 0.000 0.681 276 A CB 1.795 21.055 19.000 0.434 0.000 1.282 276 A HN 0.681 nan 8.150 nan 0.000 0.421 277 R N 0.485 121.017 120.500 0.054 0.000 2.598 277 R HA 0.349 4.690 4.340 0.000 0.000 0.279 277 R C -0.728 175.581 176.300 0.015 0.000 0.984 277 R CA -0.927 55.203 56.100 0.050 0.000 0.999 277 R CB 1.027 31.357 30.300 0.050 0.000 1.114 277 R HN 0.726 nan 8.270 nan 0.000 0.493 278 N N 1.293 120.014 118.700 0.036 0.000 2.406 278 N HA 0.035 4.775 4.740 0.000 0.000 0.265 278 N C -0.077 175.403 175.510 -0.050 0.000 1.203 278 N CA 0.756 53.813 53.050 0.011 0.000 0.945 278 N CB 0.388 38.901 38.487 0.043 0.000 1.165 278 N HN 0.753 nan 8.380 nan 0.000 0.485 279 A N 1.888 124.620 122.820 -0.147 0.000 2.745 279 A HA 0.072 4.392 4.320 0.000 0.000 0.296 279 A C 0.151 177.695 177.584 -0.067 0.000 1.500 279 A CA 1.173 53.131 52.037 -0.132 0.000 0.766 279 A CB -1.975 16.977 19.000 -0.080 0.000 1.030 279 A HN 1.244 nan 8.150 nan 0.000 0.489 280 A N -1.001 121.781 122.820 -0.064 0.000 2.606 280 A HA 0.835 5.155 4.320 0.000 0.000 0.293 280 A C -0.001 177.569 177.584 -0.024 0.000 1.082 280 A CA 0.492 52.519 52.037 -0.016 0.000 0.685 280 A CB 0.615 19.623 19.000 0.013 0.000 1.284 280 A HN 1.752 nan 8.150 nan 0.000 0.408 281 S N 0.175 115.873 115.700 -0.003 0.000 2.489 281 S HA 0.365 4.836 4.470 0.000 0.000 0.277 281 S C 0.773 175.334 174.600 -0.066 0.000 1.230 281 S CA -0.420 57.744 58.200 -0.060 0.000 1.053 281 S CB 0.404 63.600 63.200 -0.007 0.000 0.955 281 S HN 1.207 nan 8.310 nan 0.000 0.488 282 L N 6.549 127.716 121.223 -0.093 0.000 2.102 282 L HA 0.358 4.698 4.340 0.000 0.000 0.202 282 L C 2.330 179.201 176.870 0.002 0.000 1.076 282 L CA 2.165 57.011 54.840 0.010 0.000 0.761 282 L CB -1.201 40.843 42.059 -0.024 0.000 0.921 282 L HN 0.792 nan 8.230 nan 0.000 0.444 283 A N -1.267 121.424 122.820 -0.215 0.000 1.929 283 A HA -0.163 4.157 4.320 0.000 0.000 0.216 283 A C 2.064 179.583 177.584 -0.107 0.000 1.176 283 A CA 1.529 53.455 52.037 -0.185 0.000 0.628 283 A CB -0.895 17.905 19.000 -0.334 0.000 0.816 283 A HN 0.524 nan 8.150 nan 0.000 0.444 284 Y N 0.101 120.358 120.300 -0.071 0.000 2.163 284 Y HA -0.035 4.516 4.550 0.000 0.000 0.288 284 Y C -0.131 175.629 175.900 -0.233 0.000 1.136 284 Y CA 1.117 59.111 58.100 -0.177 0.000 1.147 284 Y CB -2.126 36.245 38.460 -0.149 0.000 0.987 284 Y HN 0.283 nan 8.280 nan 0.000 0.509 285 P HA -0.151 nan 4.420 nan 0.000 0.218 285 P C 0.472 177.544 177.300 -0.379 0.000 1.149 285 P CA 1.742 64.603 63.100 -0.400 0.000 0.817 285 P CB -0.189 31.020 31.700 -0.817 0.000 0.785 286 Y N -3.697 116.724 120.300 0.202 0.000 2.555 286 Y HA 0.253 4.803 4.550 0.000 0.000 0.259 286 Y C 0.282 176.349 175.900 0.279 0.000 1.179 286 Y CA -0.704 57.526 58.100 0.217 0.000 1.230 286 Y CB -1.522 37.037 38.460 0.164 0.000 1.146 286 Y HN -0.007 nan 8.280 nan 0.000 0.526 287 H N -0.371 118.791 119.070 0.153 0.000 2.626 287 H HA -0.170 4.386 4.556 0.000 0.000 0.317 287 H C -0.396 175.016 175.328 0.140 0.000 1.140 287 H CA 0.065 56.197 56.048 0.139 0.000 1.134 287 H CB -1.857 27.968 29.762 0.105 0.000 1.486 287 H HN 0.302 nan 8.280 nan 0.000 0.417 288 L N 0.206 121.551 121.223 0.203 0.000 2.417 288 L HA 0.294 4.634 4.340 0.000 0.000 0.268 288 L C 0.793 177.721 176.870 0.097 0.000 1.158 288 L CA 0.159 55.086 54.840 0.146 0.000 0.819 288 L CB 0.715 42.850 42.059 0.126 0.000 1.112 288 L HN 0.113 nan 8.230 nan 0.000 0.458 289 K N 1.934 122.384 120.400 0.082 0.000 2.477 289 K HA 0.286 4.606 4.320 0.000 0.000 0.255 289 K C -0.828 175.794 176.600 0.035 0.000 0.952 289 K CA -0.880 55.446 56.287 0.064 0.000 0.826 289 K CB 2.405 34.953 32.500 0.080 0.000 1.331 289 K HN 0.550 nan 8.250 nan 0.000 0.437 290 E N -0.070 120.141 120.200 0.017 0.000 2.467 290 E HA 0.039 4.389 4.350 0.000 0.000 0.264 290 E C 0.626 177.233 176.600 0.013 0.000 1.020 290 E CA 1.547 57.949 56.400 0.003 0.000 0.945 290 E CB 0.191 29.885 29.700 -0.010 0.000 0.942 290 E HN 0.751 nan 8.360 nan 0.000 0.449 291 G N 3.377 112.181 108.800 0.007 0.000 2.241 291 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 291 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 291 G C 0.391 175.304 174.900 0.021 0.000 0.998 291 G CA 0.288 45.394 45.100 0.009 0.000 0.621 291 G HN 0.531 nan 8.290 nan 0.000 0.519 292 M N 2.340 121.959 119.600 0.031 0.000 2.252 292 M HA 0.373 4.853 4.480 0.000 0.000 0.333 292 M C 1.491 177.814 176.300 0.038 0.000 1.111 292 M CA 0.565 55.890 55.300 0.041 0.000 1.140 292 M CB 0.762 33.396 32.600 0.057 0.000 1.538 292 M HN 0.618 nan 8.290 nan 0.000 0.448 293 S N 2.149 117.872 115.700 0.038 0.000 2.568 293 S HA 0.529 4.999 4.470 0.000 0.000 0.282 293 S C -0.336 174.292 174.600 0.047 0.000 1.338 293 S CA -0.748 57.474 58.200 0.036 0.000 1.045 293 S CB 0.778 63.997 63.200 0.032 0.000 0.873 293 S HN 0.772 nan 8.310 nan 0.000 0.516 294 A N 2.748 125.593 122.820 0.043 0.000 2.385 294 A HA 0.670 4.990 4.320 0.000 0.000 0.290 294 A C -0.235 177.375 177.584 0.043 0.000 1.094 294 A CA -0.842 51.225 52.037 0.051 0.000 0.729 294 A CB 1.062 20.090 19.000 0.047 0.000 1.194 294 A HN 0.914 nan 8.150 nan 0.000 0.442 295 R N 2.328 122.856 120.500 0.047 0.000 2.562 295 R HA 0.714 5.054 4.340 0.000 0.000 0.298 295 R C -1.927 174.397 176.300 0.039 0.000 0.961 295 R CA -0.366 55.755 56.100 0.036 0.000 0.881 295 R CB 1.917 32.235 30.300 0.030 0.000 1.159 295 R HN 0.574 nan 8.270 nan 0.000 0.450 296 V N 4.672 124.602 119.914 0.027 0.000 2.604 296 V HA 0.497 4.617 4.120 0.000 0.000 0.305 296 V C -1.140 174.962 176.094 0.014 0.000 1.043 296 V CA -0.275 62.038 62.300 0.023 0.000 0.888 296 V CB 1.838 33.667 31.823 0.010 0.000 0.995 296 V HN 0.991 nan 8.190 nan 0.000 0.429 297 E N 5.392 125.601 120.200 0.015 0.000 2.413 297 E HA 0.792 5.142 4.350 0.000 0.000 0.277 297 E C -0.799 175.806 176.600 0.008 0.000 0.958 297 E CA -0.942 55.463 56.400 0.008 0.000 0.779 297 E CB 2.273 31.978 29.700 0.008 0.000 1.278 297 E HN 0.765 nan 8.360 nan 0.000 0.456 298 A N 0.000 122.821 122.820 0.002 0.000 2.254 298 A HA 0.000 4.320 4.320 0.000 0.000 0.244 298 A CA 0.000 52.039 52.037 0.003 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486