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 2c4t_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 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 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.107 56.100 0.012 0.000 0.921 8 R CB 0.000 30.308 30.300 0.014 0.000 0.687 9 P HA 0.404 nan 4.420 nan 0.000 0.277 9 P C -0.360 176.921 177.300 -0.032 0.000 1.240 9 P CA -0.261 62.820 63.100 -0.032 0.000 0.798 9 P CB 1.270 32.941 31.700 -0.049 0.000 0.979 10 I N 1.899 122.435 120.570 -0.056 0.000 2.465 10 I HA 0.384 4.588 4.170 0.058 0.000 0.291 10 I C 0.029 176.045 176.117 -0.168 0.000 1.014 10 I CA -0.848 60.417 61.300 -0.058 0.000 1.093 10 I CB 1.765 39.780 38.000 0.025 0.000 1.267 10 I HN 0.159 nan 8.210 nan 0.000 0.431 11 I N 5.423 125.896 120.570 -0.160 0.000 2.362 11 I HA 0.513 4.718 4.170 0.058 0.000 0.289 11 I C 0.090 176.112 176.117 -0.158 0.000 0.994 11 I CA -0.476 60.695 61.300 -0.215 0.000 1.158 11 I CB 1.753 39.629 38.000 -0.207 0.000 1.315 11 I HN 0.586 nan 8.210 nan 0.000 0.451 12 A N 6.888 129.545 122.820 -0.271 0.000 2.252 12 A HA 0.571 4.926 4.320 0.058 0.000 0.309 12 A C -0.998 176.674 177.584 0.145 0.000 1.285 12 A CA -0.237 51.739 52.037 -0.103 0.000 0.900 12 A CB 0.316 19.103 19.000 -0.354 0.000 1.157 12 A HN 0.518 nan 8.150 nan 0.000 0.536 13 F N 4.529 124.498 119.950 0.032 0.000 2.388 13 F HA 0.585 5.147 4.527 0.058 0.000 0.358 13 F C -0.376 175.445 175.800 0.035 0.000 1.122 13 F CA -1.657 56.396 58.000 0.090 0.000 1.056 13 F CB 1.563 40.661 39.000 0.162 0.000 1.155 13 F HN 0.473 nan 8.300 nan 0.000 0.461 14 M N 6.883 126.492 119.600 0.014 0.000 2.134 14 M HA 0.394 4.908 4.480 0.058 0.000 0.310 14 M C -1.108 175.062 176.300 -0.216 0.000 0.966 14 M CA 0.031 55.197 55.300 -0.224 0.000 0.922 14 M CB 1.097 33.708 32.600 0.018 0.000 1.537 14 M HN 0.742 nan 8.290 nan 0.000 0.424 15 S N 2.954 118.445 115.700 -0.349 0.000 2.806 15 S HA 0.660 5.165 4.470 0.058 0.000 0.306 15 S C -0.352 174.243 174.600 -0.008 0.000 1.167 15 S CA -0.501 57.648 58.200 -0.084 0.000 0.847 15 S CB 1.851 64.981 63.200 -0.117 0.000 1.216 15 S HN 0.671 nan 8.310 nan 0.000 0.532 16 D N -0.041 120.378 120.400 0.032 0.000 2.559 16 D HA 0.195 4.869 4.640 0.058 0.000 0.234 16 D C 0.957 177.234 176.300 -0.038 0.000 1.226 16 D CA -0.276 53.706 54.000 -0.030 0.000 0.830 16 D CB -0.490 40.257 40.800 -0.089 0.000 1.028 16 D HN 0.470 nan 8.370 nan 0.000 0.492 17 L N -0.004 121.227 121.223 0.012 0.000 2.492 17 L HA 0.274 4.648 4.340 0.058 0.000 0.223 17 L C 1.405 178.248 176.870 -0.045 0.000 1.132 17 L CA 0.454 55.285 54.840 -0.016 0.000 0.850 17 L CB -0.552 41.529 42.059 0.037 0.000 0.966 17 L HN 0.315 nan 8.230 nan 0.000 0.454 18 G N 0.734 109.518 108.800 -0.026 0.000 2.796 18 G HA2 -0.284 3.710 3.960 0.058 0.000 0.226 18 G HA3 -0.284 3.710 3.960 0.058 0.000 0.226 18 G C 0.315 175.191 174.900 -0.040 0.000 1.381 18 G CA -0.047 45.035 45.100 -0.031 0.000 0.867 18 G HN 0.243 nan 8.290 nan 0.000 0.552 19 T N -3.939 110.594 114.554 -0.035 0.000 3.288 19 T HA 0.437 4.821 4.350 0.058 0.000 0.293 19 T C 1.453 176.136 174.700 -0.030 0.000 1.008 19 T CA 1.123 63.202 62.100 -0.036 0.000 0.929 19 T CB 0.197 69.058 68.868 -0.013 0.000 1.152 19 T HN 1.624 nan 8.240 nan 0.000 0.517 20 T N -0.696 113.838 114.554 -0.032 0.000 3.069 20 T HA 0.295 4.680 4.350 0.058 0.000 0.252 20 T C 0.225 174.914 174.700 -0.019 0.000 1.053 20 T CA 0.012 62.095 62.100 -0.028 0.000 0.964 20 T CB 0.006 68.853 68.868 -0.034 0.000 1.005 20 T HN 0.610 nan 8.240 nan 0.000 0.532 21 D N 0.455 120.846 120.400 -0.014 0.000 3.057 21 D HA 0.107 4.781 4.640 0.058 0.000 0.328 21 D C -0.609 175.700 176.300 0.015 0.000 1.317 21 D CA -0.405 53.595 54.000 0.000 0.000 0.973 21 D CB 0.116 40.914 40.800 -0.002 0.000 1.424 21 D HN 0.044 nan 8.370 nan 0.000 0.569 22 D N -0.568 119.855 120.400 0.038 0.000 2.328 22 D HA 0.053 4.728 4.640 0.058 0.000 0.221 22 D C 0.941 177.309 176.300 0.113 0.000 1.072 22 D CA -0.041 53.996 54.000 0.062 0.000 0.850 22 D CB 0.062 40.899 40.800 0.061 0.000 0.922 22 D HN 0.180 nan 8.370 nan 0.000 0.516 23 S N 0.424 116.202 115.700 0.130 0.000 2.359 23 S HA -0.156 4.349 4.470 0.058 0.000 0.223 23 S C 2.222 177.016 174.600 0.323 0.000 1.039 23 S CA 1.286 59.657 58.200 0.285 0.000 1.042 23 S CB -0.394 62.892 63.200 0.143 0.000 0.915 23 S HN 0.231 nan 8.310 nan 0.000 0.439 24 V N 2.147 122.151 119.914 0.149 0.000 2.343 24 V HA -0.207 3.948 4.120 0.058 0.000 0.247 24 V C 2.669 178.855 176.094 0.153 0.000 1.051 24 V CA 1.644 64.022 62.300 0.130 0.000 1.036 24 V CB -1.358 30.322 31.823 -0.238 0.000 0.654 24 V HN 0.555 nan 8.190 nan 0.000 0.451 25 A N -0.678 122.201 122.820 0.099 0.000 1.908 25 A HA -0.313 4.042 4.320 0.058 0.000 0.218 25 A C 2.194 179.827 177.584 0.081 0.000 1.181 25 A CA 2.072 54.164 52.037 0.092 0.000 0.627 25 A CB -0.524 18.517 19.000 0.069 0.000 0.818 25 A HN 0.637 nan 8.150 nan 0.000 0.445 26 Q N -0.977 118.873 119.800 0.083 0.000 2.096 26 Q HA -0.215 4.159 4.340 0.058 0.000 0.204 26 Q C 2.364 178.333 176.000 -0.052 0.000 0.982 26 Q CA 1.753 57.572 55.803 0.026 0.000 0.850 26 Q CB -0.507 28.258 28.738 0.046 0.000 0.901 26 Q HN 0.794 nan 8.270 nan 0.000 0.422 27 C N 0.746 120.023 119.300 -0.038 0.000 2.453 27 C HA -0.091 4.404 4.460 0.058 0.000 0.277 27 C C 2.429 177.315 174.990 -0.172 0.000 1.262 27 C CA 0.571 59.504 59.018 -0.142 0.000 1.718 27 C CB -0.654 27.046 27.740 -0.067 0.000 2.031 27 C HN 0.465 nan 8.230 nan 0.000 0.480 28 K N 0.718 121.082 120.400 -0.060 0.000 2.097 28 K HA -0.081 4.273 4.320 0.058 0.000 0.206 28 K C 2.232 178.850 176.600 0.030 0.000 1.049 28 K CA 1.596 57.850 56.287 -0.055 0.000 0.933 28 K CB -0.511 32.079 32.500 0.150 0.000 0.717 28 K HN 0.610 nan 8.250 nan 0.000 0.442 29 G N 1.598 110.447 108.800 0.083 0.000 2.421 29 G HA2 -0.233 3.761 3.960 0.058 0.000 0.216 29 G HA3 -0.233 3.761 3.960 0.058 0.000 0.216 29 G C 1.488 176.405 174.900 0.027 0.000 1.171 29 G CA 0.596 45.762 45.100 0.109 0.000 0.775 29 G HN 0.102 nan 8.290 nan 0.000 0.543 30 L N -0.270 120.912 121.223 -0.068 0.000 2.083 30 L HA -0.021 4.353 4.340 0.058 0.000 0.209 30 L C 3.071 179.831 176.870 -0.183 0.000 1.083 30 L CA 0.833 55.600 54.840 -0.120 0.000 0.752 30 L CB -0.300 41.667 42.059 -0.152 0.000 0.899 30 L HN 0.237 nan 8.230 nan 0.000 0.433 31 M N -1.637 117.804 119.600 -0.265 0.000 2.117 31 M HA -0.226 4.289 4.480 0.058 0.000 0.262 31 M C 2.197 178.262 176.300 -0.392 0.000 1.065 31 M CA 1.963 57.027 55.300 -0.393 0.000 1.114 31 M CB -0.408 31.868 32.600 -0.541 0.000 1.361 31 M HN 0.115 nan 8.290 nan 0.000 0.408 32 Y N -0.381 119.859 120.300 -0.100 0.000 2.314 32 Y HA -0.068 4.518 4.550 0.059 0.000 0.293 32 Y C 2.729 178.580 175.900 -0.081 0.000 1.129 32 Y CA 1.014 59.068 58.100 -0.077 0.000 1.201 32 Y CB -0.861 37.567 38.460 -0.053 0.000 0.999 32 Y HN 0.192 nan 8.280 nan 0.000 0.541 33 S N 0.221 115.943 115.700 0.037 0.000 2.356 33 S HA -0.165 4.340 4.470 0.058 0.000 0.223 33 S C 2.012 176.565 174.600 -0.078 0.000 1.032 33 S CA 1.638 59.827 58.200 -0.019 0.000 1.005 33 S CB -0.454 62.724 63.200 -0.037 0.000 0.867 33 S HN 0.381 nan 8.310 nan 0.000 0.449 34 I N -0.418 120.058 120.570 -0.156 0.000 2.480 34 I HA 0.027 4.232 4.170 0.058 0.000 0.251 34 I C 0.887 176.878 176.117 -0.210 0.000 1.124 34 I CA 0.494 61.637 61.300 -0.262 0.000 1.444 34 I CB 0.192 37.907 38.000 -0.475 0.000 1.098 34 I HN 0.267 nan 8.210 nan 0.000 0.428 35 C N 2.300 121.498 119.300 -0.169 0.000 2.647 35 C HA 0.391 4.885 4.460 0.058 0.000 0.273 35 C C -1.475 173.491 174.990 -0.040 0.000 1.088 35 C CA -1.590 57.358 59.018 -0.116 0.000 1.529 35 C CB -0.074 27.577 27.740 -0.149 0.000 1.810 35 C HN 0.107 nan 8.230 nan 0.000 0.422 36 P HA -0.044 nan 4.420 nan 0.000 0.220 36 P C 0.730 178.091 177.300 0.100 0.000 1.148 36 P CA 1.510 64.652 63.100 0.070 0.000 0.803 36 P CB 0.156 31.874 31.700 0.030 0.000 0.782 37 D N -1.084 119.347 120.400 0.052 0.000 2.342 37 D HA 0.056 4.730 4.640 0.058 0.000 0.221 37 D C 0.360 176.695 176.300 0.059 0.000 1.101 37 D CA -0.009 54.023 54.000 0.053 0.000 0.837 37 D CB 0.290 41.103 40.800 0.022 0.000 0.938 37 D HN 0.016 nan 8.370 nan 0.000 0.508 38 V N 0.976 120.923 119.914 0.056 0.000 2.843 38 V HA 0.046 4.200 4.120 0.058 0.000 0.305 38 V C 0.226 176.382 176.094 0.103 0.000 1.065 38 V CA 0.518 62.821 62.300 0.004 0.000 1.116 38 V CB 1.519 33.252 31.823 -0.150 0.000 0.968 38 V HN -0.003 nan 8.190 nan 0.000 0.487 39 T N 5.681 120.273 114.554 0.063 0.000 2.771 39 T HA 0.458 4.842 4.350 0.058 0.000 0.281 39 T C -0.529 174.204 174.700 0.056 0.000 0.982 39 T CA -0.245 61.925 62.100 0.117 0.000 0.978 39 T CB 1.292 70.227 68.868 0.112 0.000 0.930 39 T HN 0.473 nan 8.240 nan 0.000 0.447 40 V N 4.845 124.812 119.914 0.088 0.000 2.370 40 V HA 0.367 4.521 4.120 0.058 0.000 0.279 40 V C 0.009 176.195 176.094 0.154 0.000 1.029 40 V CA -0.640 61.689 62.300 0.049 0.000 0.870 40 V CB 1.410 33.216 31.823 -0.028 0.000 0.984 40 V HN 0.666 nan 8.190 nan 0.000 0.451 41 V N 4.303 124.314 119.914 0.162 0.000 2.398 41 V HA 0.356 4.511 4.120 0.058 0.000 0.286 41 V C -0.097 176.141 176.094 0.241 0.000 1.026 41 V CA -0.831 61.601 62.300 0.221 0.000 0.868 41 V CB 1.696 33.704 31.823 0.308 0.000 0.982 41 V HN 0.767 nan 8.190 nan 0.000 0.443 42 D N 3.591 124.133 120.400 0.238 0.000 2.343 42 D HA 0.208 4.883 4.640 0.058 0.000 0.255 42 D C 0.841 177.199 176.300 0.096 0.000 1.187 42 D CA 0.028 54.153 54.000 0.208 0.000 0.875 42 D CB 2.242 43.185 40.800 0.239 0.000 1.136 42 D HN 0.241 nan 8.370 nan 0.000 0.469 43 V N 2.102 122.011 119.914 -0.008 0.000 2.261 43 V HA -0.039 4.115 4.120 0.058 0.000 0.235 43 V C 1.013 177.001 176.094 -0.176 0.000 1.044 43 V CA 0.962 63.246 62.300 -0.027 0.000 1.007 43 V CB -0.303 31.525 31.823 0.007 0.000 0.647 43 V HN 0.879 nan 8.190 nan 0.000 0.462 44 C N -1.850 117.208 119.300 -0.403 0.000 3.303 44 C HA 0.553 5.047 4.460 0.058 0.000 0.340 44 C C -0.118 174.448 174.990 -0.707 0.000 1.274 44 C CA -0.717 58.032 59.018 -0.448 0.000 1.234 44 C CB 0.815 28.317 27.740 -0.397 0.000 1.532 44 C HN 0.580 nan 8.230 nan 0.000 0.483 45 H N 0.666 119.635 119.070 -0.168 0.000 2.767 45 H HA 0.215 4.805 4.556 0.057 0.000 0.260 45 H C 1.264 176.510 175.328 -0.137 0.000 1.172 45 H CA 0.827 56.773 56.048 -0.169 0.000 1.048 45 H CB 0.665 30.324 29.762 -0.172 0.000 1.697 45 H HN 0.877 nan 8.280 nan 0.000 0.606 46 S N 0.021 115.663 115.700 -0.096 0.000 2.559 46 S HA 0.063 4.567 4.470 0.058 0.000 0.226 46 S C 1.043 175.599 174.600 -0.074 0.000 1.000 46 S CA -0.623 57.519 58.200 -0.097 0.000 0.948 46 S CB -0.095 63.026 63.200 -0.131 0.000 0.870 46 S HN 0.322 nan 8.310 nan 0.000 0.497 47 M N 1.665 121.259 119.600 -0.010 0.000 2.247 47 M HA 0.197 4.711 4.480 0.058 0.000 0.318 47 M C -0.375 175.904 176.300 -0.035 0.000 1.054 47 M CA 0.388 55.756 55.300 0.114 0.000 1.117 47 M CB -0.622 32.112 32.600 0.223 0.000 1.515 47 M HN -0.067 nan 8.290 nan 0.000 0.442 48 T N 3.904 118.435 114.554 -0.039 0.000 2.829 48 T HA 0.204 4.589 4.350 0.058 0.000 0.293 48 T C -2.259 172.291 174.700 -0.251 0.000 0.970 48 T CA -0.479 61.538 62.100 -0.139 0.000 1.168 48 T CB -0.445 68.374 68.868 -0.082 0.000 0.911 48 T HN 0.525 nan 8.240 nan 0.000 0.535 49 P HA -0.050 nan 4.420 nan 0.000 0.265 49 P C 0.333 177.190 177.300 -0.739 0.000 1.193 49 P CA 0.126 62.662 63.100 -0.940 0.000 0.765 49 P CB 0.153 30.779 31.700 -1.791 0.000 0.823 50 W N -0.196 121.117 121.300 0.022 0.000 2.062 50 W HA -0.173 4.520 4.660 0.056 0.000 0.257 50 W C -0.054 176.455 176.519 -0.017 0.000 1.024 50 W CA 0.305 57.656 57.345 0.010 0.000 0.471 50 W CB -2.236 27.230 29.460 0.009 0.000 2.039 50 W HN 0.362 nan 8.180 nan 0.000 1.321 51 D N 2.126 122.565 120.400 0.064 0.000 2.494 51 D HA 0.335 5.009 4.640 0.058 0.000 0.217 51 D C 1.432 177.695 176.300 -0.062 0.000 1.153 51 D CA 0.671 54.663 54.000 -0.013 0.000 0.954 51 D CB 0.640 41.409 40.800 -0.050 0.000 1.034 51 D HN -0.004 nan 8.370 nan 0.000 0.518 52 V N 1.581 121.457 119.914 -0.064 0.000 2.626 52 V HA -0.146 4.008 4.120 0.058 0.000 0.252 52 V C 1.668 177.655 176.094 -0.177 0.000 1.067 52 V CA 1.163 63.438 62.300 -0.042 0.000 1.081 52 V CB -0.494 31.379 31.823 0.082 0.000 0.686 52 V HN 0.170 nan 8.190 nan 0.000 0.468 53 E N 0.849 120.754 120.200 -0.492 0.000 2.106 53 E HA -0.148 4.237 4.350 0.058 0.000 0.192 53 E C 2.234 178.651 176.600 -0.304 0.000 0.984 53 E CA 1.503 57.509 56.400 -0.658 0.000 0.806 53 E CB -0.226 29.030 29.700 -0.741 0.000 0.750 53 E HN 0.867 nan 8.360 nan 0.000 0.458 54 E N -0.019 120.018 120.200 -0.272 0.000 2.076 54 E HA -0.095 4.289 4.350 0.058 0.000 0.190 54 E C 2.175 178.457 176.600 -0.530 0.000 0.979 54 E CA 0.975 57.163 56.400 -0.353 0.000 0.807 54 E CB -0.229 29.324 29.700 -0.246 0.000 0.761 54 E HN 0.276 nan 8.360 nan 0.000 0.454 55 G N 1.063 109.714 108.800 -0.249 0.000 2.440 55 G HA2 -0.313 3.682 3.960 0.058 0.000 0.218 55 G HA3 -0.313 3.682 3.960 0.058 0.000 0.218 55 G C 1.678 176.539 174.900 -0.065 0.000 1.154 55 G CA 1.106 46.150 45.100 -0.094 0.000 0.767 55 G HN 0.420 nan 8.290 nan 0.000 0.552 56 A N 0.768 123.574 122.820 -0.023 0.000 1.917 56 A HA -0.102 4.253 4.320 0.058 0.000 0.219 56 A C 2.426 180.017 177.584 0.011 0.000 1.182 56 A CA 1.803 53.880 52.037 0.065 0.000 0.633 56 A CB -0.456 18.687 19.000 0.238 0.000 0.819 56 A HN 0.380 nan 8.150 nan 0.000 0.448 57 R N -1.788 118.637 120.500 -0.125 0.000 2.105 57 R HA -0.156 4.218 4.340 0.058 0.000 0.239 57 R C 1.559 177.885 176.300 0.043 0.000 1.135 57 R CA 1.680 57.719 56.100 -0.102 0.000 0.967 57 R CB -0.396 29.760 30.300 -0.239 0.000 0.861 57 R HN 0.690 nan 8.270 nan 0.000 0.442 58 Y N -0.019 120.344 120.300 0.105 0.000 2.583 58 Y HA 0.032 4.617 4.550 0.057 0.000 0.293 58 Y C 1.862 177.824 175.900 0.103 0.000 1.157 58 Y CA 0.071 58.230 58.100 0.098 0.000 1.315 58 Y CB -0.225 38.267 38.460 0.052 0.000 1.021 58 Y HN 0.182 nan 8.280 nan 0.000 0.536 59 I N -5.501 115.201 120.570 0.221 0.000 4.456 59 I HA 0.169 4.374 4.170 0.058 0.000 0.329 59 I C 1.503 177.711 176.117 0.151 0.000 1.313 59 I CA 0.293 61.703 61.300 0.183 0.000 1.205 59 I CB -0.263 37.880 38.000 0.238 0.000 1.179 59 I HN -0.160 nan 8.210 nan 0.000 0.419 60 V N 2.428 122.431 119.914 0.148 0.000 2.548 60 V HA -0.118 4.036 4.120 0.058 0.000 0.249 60 V C 1.537 177.793 176.094 0.270 0.000 1.055 60 V CA 2.315 64.716 62.300 0.168 0.000 1.065 60 V CB -0.430 31.458 31.823 0.108 0.000 0.681 60 V HN 0.443 nan 8.190 nan 0.000 0.462 61 D N -0.610 119.940 120.400 0.251 0.000 2.339 61 D HA 0.113 4.788 4.640 0.058 0.000 0.217 61 D C 1.887 178.434 176.300 0.413 0.000 1.050 61 D CA 0.227 54.420 54.000 0.323 0.000 0.856 61 D CB 0.450 41.462 40.800 0.353 0.000 0.922 61 D HN 0.413 nan 8.370 nan 0.000 0.518 62 L N 0.886 122.262 121.223 0.255 0.000 2.044 62 L HA -0.060 4.315 4.340 0.058 0.000 0.205 62 L C -0.430 176.643 176.870 0.339 0.000 1.075 62 L CA 1.192 56.215 54.840 0.304 0.000 0.747 62 L CB -1.521 40.466 42.059 -0.120 0.000 0.903 62 L HN -0.023 nan 8.230 nan 0.000 0.435 63 P HA -0.224 nan 4.420 nan 0.000 0.216 63 P C 1.254 178.488 177.300 -0.111 0.000 1.153 63 P CA 1.489 64.364 63.100 -0.374 0.000 0.858 63 P CB -0.206 30.998 31.700 -0.827 0.000 0.789 64 R N -1.203 119.297 120.500 0.001 0.000 2.193 64 R HA -0.077 4.297 4.340 0.058 0.000 0.229 64 R C 1.429 177.722 176.300 -0.012 0.000 1.110 64 R CA 1.445 57.572 56.100 0.046 0.000 0.988 64 R CB -1.338 28.971 30.300 0.014 0.000 0.871 64 R HN 0.146 nan 8.270 nan 0.000 0.458 65 F N -0.142 119.961 119.950 0.255 0.000 2.743 65 F HA 0.292 4.853 4.527 0.057 0.000 0.297 65 F C 0.345 176.138 175.800 -0.012 0.000 1.131 65 F CA -0.014 58.049 58.000 0.105 0.000 1.426 65 F CB 0.143 39.151 39.000 0.015 0.000 1.116 65 F HN -0.158 nan 8.300 nan 0.000 0.583 66 F N 0.132 120.347 119.950 0.442 0.000 2.507 66 F HA 0.470 5.032 4.527 0.059 0.000 0.327 66 F C -2.132 173.912 175.800 0.407 0.000 1.068 66 F CA -3.046 55.205 58.000 0.419 0.000 0.965 66 F CB 0.647 39.918 39.000 0.452 0.000 1.192 66 F HN -0.372 nan 8.300 nan 0.000 0.476 67 P HA 0.061 nan 4.420 nan 0.000 0.268 67 P C -1.011 176.394 177.300 0.174 0.000 1.205 67 P CA -0.248 62.996 63.100 0.240 0.000 0.771 67 P CB 0.357 32.138 31.700 0.135 0.000 0.858 68 E N 1.299 121.491 120.200 -0.015 0.000 2.452 68 E HA 0.233 4.617 4.350 0.058 0.000 0.261 68 E C 1.164 177.584 176.600 -0.301 0.000 0.987 68 E CA 0.806 56.983 56.400 -0.371 0.000 0.926 68 E CB -0.293 29.257 29.700 -0.249 0.000 0.934 68 E HN 0.797 nan 8.360 nan 0.000 0.452 69 G N 2.773 111.314 108.800 -0.432 0.000 2.176 69 G HA2 -0.255 3.740 3.960 0.058 0.000 0.232 69 G HA3 -0.255 3.740 3.960 0.058 0.000 0.232 69 G C 0.417 175.198 174.900 -0.198 0.000 0.986 69 G CA 0.058 45.017 45.100 -0.235 0.000 0.643 69 G HN 0.522 nan 8.290 nan 0.000 0.522 70 T N 1.023 115.447 114.554 -0.215 0.000 2.930 70 T HA 0.451 4.835 4.350 0.058 0.000 0.306 70 T C 0.504 174.930 174.700 -0.458 0.000 1.045 70 T CA 0.255 62.181 62.100 -0.291 0.000 1.134 70 T CB 2.038 70.761 68.868 -0.241 0.000 0.961 70 T HN 0.460 nan 8.240 nan 0.000 0.545 71 V N 4.414 124.016 119.914 -0.518 0.000 2.435 71 V HA 0.425 4.579 4.120 0.058 0.000 0.290 71 V C -0.583 175.106 176.094 -0.674 0.000 1.030 71 V CA -0.759 61.282 62.300 -0.432 0.000 0.881 71 V CB 0.903 32.597 31.823 -0.215 0.000 0.983 71 V HN 0.723 nan 8.190 nan 0.000 0.445 72 F N 3.248 123.013 119.950 -0.308 0.000 2.361 72 F HA 0.643 5.204 4.527 0.056 0.000 0.364 72 F C 0.665 176.387 175.800 -0.131 0.000 1.120 72 F CA -0.562 57.215 58.000 -0.370 0.000 1.102 72 F CB 1.262 39.728 39.000 -0.889 0.000 1.183 72 F HN 0.514 nan 8.300 nan 0.000 0.476 73 A N 2.819 125.720 122.820 0.136 0.000 2.366 73 A HA 0.592 4.946 4.320 0.058 0.000 0.322 73 A C 0.028 177.846 177.584 0.390 0.000 1.397 73 A CA -0.406 51.765 52.037 0.223 0.000 0.984 73 A CB -0.349 18.717 19.000 0.110 0.000 1.149 73 A HN 0.692 nan 8.150 nan 0.000 0.540 74 T N -0.489 114.264 114.554 0.331 0.000 2.840 74 T HA 0.692 5.077 4.350 0.058 0.000 0.287 74 T C -0.563 174.297 174.700 0.268 0.000 0.991 74 T CA -0.528 61.751 62.100 0.299 0.000 0.964 74 T CB 1.545 70.593 68.868 0.299 0.000 0.954 74 T HN 0.671 nan 8.240 nan 0.000 0.438 75 T N 1.806 116.510 114.554 0.250 0.000 3.172 75 T HA 0.591 4.976 4.350 0.058 0.000 0.320 75 T C -1.363 173.463 174.700 0.211 0.000 1.085 75 T CA -0.360 61.896 62.100 0.260 0.000 1.052 75 T CB 1.750 70.871 68.868 0.421 0.000 1.107 75 T HN 0.974 nan 8.240 nan 0.000 0.458 76 T N 4.266 118.923 114.554 0.172 0.000 2.879 76 T HA 0.584 4.968 4.350 0.058 0.000 0.290 76 T C -1.609 173.227 174.700 0.227 0.000 0.993 76 T CA -0.355 61.861 62.100 0.193 0.000 0.975 76 T CB 0.942 69.882 68.868 0.120 0.000 0.981 76 T HN 0.659 nan 8.240 nan 0.000 0.439 77 Y N 6.703 127.156 120.300 0.255 0.000 2.495 77 Y HA 0.313 4.896 4.550 0.056 0.000 0.362 77 Y C -1.585 174.437 175.900 0.203 0.000 0.956 77 Y CA -2.124 56.116 58.100 0.232 0.000 1.127 77 Y CB 1.553 40.165 38.460 0.254 0.000 1.173 77 Y HN 0.576 nan 8.280 nan 0.000 0.639 78 P HA -0.148 nan 4.420 nan 0.000 0.222 78 P C 0.915 178.258 177.300 0.073 0.000 1.147 78 P CA 1.111 64.291 63.100 0.134 0.000 0.790 78 P CB 0.313 31.996 31.700 -0.027 0.000 0.780 79 A N -0.459 122.471 122.820 0.185 0.000 2.411 79 A HA 0.135 4.490 4.320 0.058 0.000 0.251 79 A C 0.963 178.585 177.584 0.062 0.000 1.317 79 A CA -0.018 52.096 52.037 0.127 0.000 0.904 79 A CB -1.268 17.824 19.000 0.153 0.000 0.993 79 A HN 0.142 nan 8.150 nan 0.000 0.504 80 T N -0.310 114.232 114.554 -0.020 0.000 2.928 80 T HA 0.381 4.766 4.350 0.058 0.000 0.305 80 T C 1.409 175.654 174.700 -0.758 0.000 1.035 80 T CA 1.492 63.259 62.100 -0.554 0.000 1.145 80 T CB 0.098 68.791 68.868 -0.291 0.000 0.963 80 T HN 1.656 nan 8.240 nan 0.000 0.545 81 G N 3.210 111.037 108.800 -1.621 0.000 2.143 81 G HA2 -0.245 3.750 3.960 0.058 0.000 0.249 81 G HA3 -0.245 3.750 3.960 0.058 0.000 0.249 81 G C 0.312 175.024 174.900 -0.313 0.000 0.981 81 G CA 0.726 45.366 45.100 -0.766 0.000 0.665 81 G HN 1.281 nan 8.290 nan 0.000 0.528 82 T N -3.594 110.802 114.554 -0.263 0.000 2.893 82 T HA 0.629 5.013 4.350 0.058 0.000 0.279 82 T C 1.720 176.513 174.700 0.156 0.000 0.991 82 T CA 0.920 63.017 62.100 -0.005 0.000 0.950 82 T CB 1.098 69.973 68.868 0.012 0.000 1.223 82 T HN 0.818 nan 8.240 nan 0.000 0.585 83 T N -2.260 112.371 114.554 0.129 0.000 3.118 83 T HA 0.102 4.487 4.350 0.058 0.000 0.260 83 T C 1.054 175.853 174.700 0.165 0.000 1.139 83 T CA 0.390 62.573 62.100 0.138 0.000 1.085 83 T CB -0.714 68.206 68.868 0.087 0.000 0.934 83 T HN 0.715 nan 8.240 nan 0.000 0.518 84 T N 2.551 117.229 114.554 0.206 0.000 2.940 84 T HA 0.260 4.645 4.350 0.058 0.000 0.309 84 T C -0.077 174.800 174.700 0.295 0.000 1.056 84 T CA -0.292 61.947 62.100 0.232 0.000 1.137 84 T CB 0.133 69.155 68.868 0.256 0.000 0.976 84 T HN 0.224 nan 8.240 nan 0.000 0.547 85 R N 2.970 123.596 120.500 0.211 0.000 2.854 85 R HA 0.482 4.856 4.340 0.058 0.000 0.271 85 R C 0.020 176.434 176.300 0.189 0.000 0.994 85 R CA -0.743 55.466 56.100 0.181 0.000 0.945 85 R CB 1.833 32.187 30.300 0.090 0.000 1.194 85 R HN 0.644 nan 8.270 nan 0.000 0.476 86 S N 0.094 115.915 115.700 0.201 0.000 2.608 86 S HA 0.192 4.697 4.470 0.058 0.000 0.261 86 S C -0.162 174.498 174.600 0.100 0.000 1.314 86 S CA -0.572 57.730 58.200 0.169 0.000 0.992 86 S CB 1.021 64.344 63.200 0.206 0.000 0.935 86 S HN 0.358 nan 8.310 nan 0.000 0.564 87 V N 0.734 120.694 119.914 0.077 0.000 2.555 87 V HA 0.774 4.928 4.120 0.058 0.000 0.302 87 V C -0.556 175.595 176.094 0.095 0.000 1.038 87 V CA -0.653 61.682 62.300 0.059 0.000 0.887 87 V CB 1.204 33.021 31.823 -0.010 0.000 0.991 87 V HN 0.961 nan 8.190 nan 0.000 0.434 88 A N 6.467 129.367 122.820 0.133 0.000 2.304 88 A HA 0.802 5.157 4.320 0.058 0.000 0.314 88 A C -0.652 177.050 177.584 0.197 0.000 1.187 88 A CA -0.279 51.864 52.037 0.177 0.000 0.810 88 A CB 1.338 20.453 19.000 0.191 0.000 1.183 88 A HN 1.753 nan 8.150 nan 0.000 0.487 89 V N 0.515 120.538 119.914 0.182 0.000 2.680 89 V HA 0.741 4.895 4.120 0.058 0.000 0.309 89 V C -0.137 176.115 176.094 0.263 0.000 1.052 89 V CA -1.042 61.356 62.300 0.164 0.000 0.908 89 V CB 1.599 33.424 31.823 0.003 0.000 1.001 89 V HN 0.930 nan 8.190 nan 0.000 0.431 90 R N 4.657 125.324 120.500 0.278 0.000 2.198 90 R HA 0.596 4.971 4.340 0.058 0.000 0.339 90 R C 0.110 176.590 176.300 0.301 0.000 1.020 90 R CA -0.637 55.632 56.100 0.283 0.000 0.864 90 R CB 0.886 31.332 30.300 0.242 0.000 1.105 90 R HN 0.983 nan 8.270 nan 0.000 0.463 91 I N 0.957 121.725 120.570 0.329 0.000 3.194 91 I HA 0.132 4.337 4.170 0.058 0.000 0.283 91 I C 0.726 177.007 176.117 0.273 0.000 1.199 91 I CA -0.373 61.109 61.300 0.303 0.000 1.328 91 I CB 0.959 39.118 38.000 0.266 0.000 1.404 91 I HN 0.646 nan 8.210 nan 0.000 0.618 92 K N 0.820 121.367 120.400 0.246 0.000 2.183 92 K HA 0.142 4.496 4.320 0.058 0.000 0.218 92 K C 0.587 177.327 176.600 0.234 0.000 1.025 92 K CA -0.092 56.313 56.287 0.197 0.000 0.944 92 K CB 0.118 32.695 32.500 0.128 0.000 0.936 92 K HN 0.635 nan 8.250 nan 0.000 0.460 93 Q N 0.785 120.731 119.800 0.243 0.000 2.296 93 Q HA 0.131 4.505 4.340 0.058 0.000 0.262 93 Q C 0.451 176.685 176.000 0.390 0.000 0.981 93 Q CA 0.113 56.087 55.803 0.284 0.000 0.905 93 Q CB 1.718 30.579 28.738 0.204 0.000 1.186 93 Q HN 0.510 nan 8.270 nan 0.000 0.399 94 A N 3.757 126.833 122.820 0.426 0.000 1.972 94 A HA 0.119 4.473 4.320 0.058 0.000 0.219 94 A C 0.655 178.495 177.584 0.428 0.000 1.169 94 A CA 1.216 53.486 52.037 0.387 0.000 0.635 94 A CB -0.345 18.952 19.000 0.494 0.000 0.810 94 A HN 1.171 nan 8.150 nan 0.000 0.446 95 A N -1.056 121.991 122.820 0.379 0.000 2.406 95 A HA -0.069 4.286 4.320 0.058 0.000 0.675 95 A C 0.025 177.496 177.584 -0.188 0.000 0.167 95 A CA 0.573 52.647 52.037 0.063 0.000 0.098 95 A CB -1.772 17.256 19.000 0.046 0.000 3.910 95 A HN 0.607 nan 8.150 nan 0.000 0.539 96 K N 0.805 120.817 120.400 -0.646 0.000 2.455 96 K HA 0.348 4.703 4.320 0.058 0.000 0.269 96 K C 0.996 177.413 176.600 -0.306 0.000 0.972 96 K CA 0.941 56.819 56.287 -0.682 0.000 0.938 96 K CB 0.390 32.414 32.500 -0.793 0.000 0.931 96 K HN 1.423 nan 8.250 nan 0.000 0.507 97 G N -1.104 107.557 108.800 -0.232 0.000 2.827 97 G HA2 0.644 4.639 3.960 0.058 0.000 0.296 97 G HA3 0.644 4.639 3.960 0.058 0.000 0.296 97 G C -0.493 174.363 174.900 -0.072 0.000 1.362 97 G CA -0.270 44.769 45.100 -0.101 0.000 0.809 97 G HN 0.841 nan 8.290 nan 0.000 0.522 98 G N -1.867 106.923 108.800 -0.016 0.000 2.685 98 G HA2 0.347 4.342 3.960 0.058 0.000 0.387 98 G HA3 0.347 4.342 3.960 0.058 0.000 0.387 98 G C 1.184 176.029 174.900 -0.092 0.000 1.324 98 G CA 0.732 45.822 45.100 -0.017 0.000 0.878 98 G HN 2.024 nan 8.290 nan 0.000 0.527 99 A N -0.520 122.258 122.820 -0.071 0.000 1.940 99 A HA -0.040 4.315 4.320 0.058 0.000 0.219 99 A C 2.375 179.890 177.584 -0.114 0.000 1.176 99 A CA 2.427 54.406 52.037 -0.097 0.000 0.631 99 A CB -0.236 18.768 19.000 0.006 0.000 0.814 99 A HN 0.706 nan 8.150 nan 0.000 0.446 100 R N -2.167 118.286 120.500 -0.078 0.000 2.254 100 R HA 0.268 4.643 4.340 0.058 0.000 0.193 100 R C 0.562 176.792 176.300 -0.117 0.000 0.929 100 R CA 0.524 56.575 56.100 -0.082 0.000 1.038 100 R CB 0.239 30.515 30.300 -0.040 0.000 1.009 100 R HN 0.706 nan 8.270 nan 0.000 0.512 101 G N 2.846 111.566 108.800 -0.132 0.000 2.788 101 G HA2 -0.221 3.773 3.960 0.058 0.000 0.249 101 G HA3 -0.221 3.773 3.960 0.058 0.000 0.249 101 G C -0.580 174.191 174.900 -0.216 0.000 1.008 101 G CA 0.159 45.156 45.100 -0.173 0.000 1.220 101 G HN 0.363 nan 8.290 nan 0.000 0.506 102 Q N 0.074 119.727 119.800 -0.244 0.000 2.565 102 Q HA 0.655 5.029 4.340 0.058 0.000 0.294 102 Q C -0.542 175.275 176.000 -0.305 0.000 1.005 102 Q CA -1.512 54.136 55.803 -0.259 0.000 0.771 102 Q CB 1.463 30.136 28.738 -0.108 0.000 1.486 102 Q HN 0.417 nan 8.270 nan 0.000 0.422 103 W N 0.674 121.928 121.300 -0.076 0.000 2.170 103 W HA 0.544 5.237 4.660 0.056 0.000 0.336 103 W C 0.437 176.841 176.519 -0.191 0.000 1.283 103 W CA -0.320 56.955 57.345 -0.116 0.000 1.224 103 W CB 0.927 30.356 29.460 -0.052 0.000 1.132 103 W HN 0.720 nan 8.180 nan 0.000 0.571 104 A N 2.433 125.252 122.820 -0.003 0.000 2.304 104 A HA 0.830 5.185 4.320 0.058 0.000 0.271 104 A C 0.484 177.800 177.584 -0.448 0.000 1.091 104 A CA 0.509 52.440 52.037 -0.177 0.000 0.812 104 A CB 0.210 19.006 19.000 -0.339 0.000 1.056 104 A HN 1.314 nan 8.150 nan 0.000 0.489 105 G N -0.465 108.007 108.800 -0.548 0.000 2.371 105 G HA2 0.421 4.416 3.960 0.058 0.000 0.663 105 G HA3 0.421 4.416 3.960 0.058 0.000 0.663 105 G C -0.124 174.419 174.900 -0.595 0.000 1.311 105 G CA -0.149 44.217 45.100 -1.222 0.000 0.985 105 G HN 2.001 nan 8.290 nan 0.000 0.566 106 S N -0.137 115.357 115.700 -0.343 0.000 2.608 106 S HA 0.744 5.248 4.470 0.058 0.000 0.261 106 S C 1.637 176.270 174.600 0.055 0.000 1.314 106 S CA 1.009 59.211 58.200 0.003 0.000 0.992 106 S CB 1.063 64.359 63.200 0.161 0.000 0.935 106 S HN 2.885 nan 8.310 nan 0.000 0.564 107 G N 1.151 109.994 108.800 0.072 0.000 2.550 107 G HA2 -0.074 3.921 3.960 0.058 0.000 0.277 107 G HA3 -0.074 3.921 3.960 0.058 0.000 0.277 107 G C 0.722 175.659 174.900 0.062 0.000 1.190 107 G CA 0.441 45.592 45.100 0.085 0.000 0.971 107 G HN 1.934 nan 8.290 nan 0.000 0.559 108 A N 0.735 123.609 122.820 0.091 0.000 2.302 108 A HA 0.650 5.005 4.320 0.058 0.000 0.219 108 A C 1.942 179.600 177.584 0.123 0.000 1.243 108 A CA 1.639 53.734 52.037 0.097 0.000 0.856 108 A CB -1.012 18.053 19.000 0.109 0.000 0.893 108 A HN 2.879 nan 8.150 nan 0.000 0.491 109 G N -1.169 107.667 108.800 0.060 0.000 2.746 109 G HA2 -0.024 3.971 3.960 0.058 0.000 0.685 109 G HA3 -0.024 3.971 3.960 0.058 0.000 0.685 109 G C -0.634 174.357 174.900 0.151 0.000 1.350 109 G CA -0.586 44.480 45.100 -0.056 0.000 0.837 109 G HN 0.459 nan 8.290 nan 0.000 0.564 110 F N 1.120 121.086 119.950 0.027 0.000 2.335 110 F HA 0.476 5.037 4.527 0.057 0.000 0.365 110 F C 0.949 176.507 175.800 -0.403 0.000 1.122 110 F CA -1.378 56.555 58.000 -0.112 0.000 1.151 110 F CB 1.098 40.073 39.000 -0.042 0.000 1.282 110 F HN 0.634 nan 8.300 nan 0.000 0.513 111 E N 3.920 123.826 120.200 -0.490 0.000 2.376 111 E HA 0.134 4.518 4.350 0.058 0.000 0.266 111 E C -0.249 175.857 176.600 -0.823 0.000 1.009 111 E CA -0.456 55.185 56.400 -1.265 0.000 0.902 111 E CB 0.567 29.837 29.700 -0.716 0.000 0.972 111 E HN 0.346 nan 8.360 nan 0.000 0.439 112 R N 2.373 122.215 120.500 -1.096 0.000 2.393 112 R HA 0.412 4.787 4.340 0.058 0.000 0.310 112 R C -0.330 175.889 176.300 -0.135 0.000 0.968 112 R CA -0.659 55.242 56.100 -0.332 0.000 0.867 112 R CB 1.493 31.809 30.300 0.027 0.000 1.124 112 R HN 0.562 nan 8.270 nan 0.000 0.450 113 A N 2.593 125.396 122.820 -0.028 0.000 2.429 113 A HA 0.133 4.488 4.320 0.058 0.000 0.242 113 A C 0.160 177.822 177.584 0.130 0.000 1.088 113 A CA -0.146 51.912 52.037 0.034 0.000 0.784 113 A CB 0.249 19.251 19.000 0.002 0.000 1.038 113 A HN 0.681 nan 8.150 nan 0.000 0.501 114 E N -0.605 119.673 120.200 0.130 0.000 2.349 114 E HA 0.418 4.802 4.350 0.058 0.000 0.262 114 E C 0.897 177.577 176.600 0.132 0.000 1.088 114 E CA 0.455 56.954 56.400 0.165 0.000 0.899 114 E CB 0.479 30.263 29.700 0.140 0.000 1.044 114 E HN 1.304 nan 8.360 nan 0.000 0.420 115 G N 1.229 110.128 108.800 0.165 0.000 2.249 115 G HA2 -0.298 3.697 3.960 0.058 0.000 0.273 115 G HA3 -0.298 3.697 3.960 0.058 0.000 0.273 115 G C 0.532 175.488 174.900 0.094 0.000 1.036 115 G CA 0.660 45.843 45.100 0.139 0.000 0.824 115 G HN 0.383 nan 8.290 nan 0.000 0.504 116 S N -1.458 114.294 115.700 0.087 0.000 2.539 116 S HA 0.395 4.899 4.470 0.058 0.000 0.221 116 S C 0.086 174.410 174.600 -0.460 0.000 0.987 116 S CA 0.075 58.151 58.200 -0.206 0.000 0.929 116 S CB 0.418 63.410 63.200 -0.346 0.000 0.832 116 S HN 0.521 nan 8.310 nan 0.000 0.492 117 Y N 0.421 120.819 120.300 0.164 0.000 2.442 117 Y HA 0.595 5.179 4.550 0.057 0.000 0.344 117 Y C -0.347 175.684 175.900 0.218 0.000 0.976 117 Y CA -1.038 57.177 58.100 0.191 0.000 1.040 117 Y CB 1.102 39.779 38.460 0.363 0.000 1.228 117 Y HN -0.054 nan 8.280 nan 0.000 0.451 118 I N 3.253 123.980 120.570 0.262 0.000 2.404 118 I HA 0.317 4.521 4.170 0.058 0.000 0.293 118 I C -1.185 175.082 176.117 0.249 0.000 0.992 118 I CA -0.825 60.624 61.300 0.249 0.000 1.149 118 I CB 1.278 39.359 38.000 0.135 0.000 1.315 118 I HN 0.551 nan 8.210 nan 0.000 0.446 119 Y N 6.372 126.813 120.300 0.235 0.000 2.341 119 Y HA 0.553 5.136 4.550 0.055 0.000 0.337 119 Y C -0.083 175.906 175.900 0.149 0.000 1.014 119 Y CA -0.580 57.651 58.100 0.218 0.000 1.111 119 Y CB 1.946 40.498 38.460 0.153 0.000 1.194 119 Y HN 0.403 nan 8.280 nan 0.000 0.462 120 I N 3.312 124.038 120.570 0.260 0.000 2.436 120 I HA 0.855 5.060 4.170 0.058 0.000 0.289 120 I C -1.204 175.039 176.117 0.210 0.000 1.010 120 I CA -0.288 61.130 61.300 0.196 0.000 1.098 120 I CB 0.727 38.807 38.000 0.134 0.000 1.266 120 I HN 0.715 nan 8.210 nan 0.000 0.434 121 A N 8.036 130.960 122.820 0.174 0.000 2.609 121 A HA 0.821 5.176 4.320 0.058 0.000 0.291 121 A C -2.968 174.654 177.584 0.064 0.000 1.096 121 A CA -1.338 50.786 52.037 0.145 0.000 0.684 121 A CB 1.575 20.654 19.000 0.131 0.000 1.282 121 A HN 0.440 nan 8.150 nan 0.000 0.412 122 P HA 0.008 nan 4.420 nan 0.000 0.266 122 P C -0.575 176.637 177.300 -0.146 0.000 1.195 122 P CA 0.111 62.994 63.100 -0.361 0.000 0.768 122 P CB 0.346 31.479 31.700 -0.946 0.000 0.838 123 N N 2.997 121.649 118.700 -0.079 0.000 3.178 123 N HA -0.031 4.744 4.740 0.058 0.000 0.300 123 N C 0.304 175.787 175.510 -0.044 0.000 1.242 123 N CA -0.097 52.928 53.050 -0.043 0.000 1.192 123 N CB -1.162 37.320 38.487 -0.008 0.000 1.463 123 N HN 0.300 nan 8.380 nan 0.000 0.539 124 N N 0.066 118.733 118.700 -0.054 0.000 2.160 124 N HA 0.186 4.960 4.740 0.058 0.000 0.226 124 N C 0.868 176.406 175.510 0.047 0.000 1.256 124 N CA 0.217 53.258 53.050 -0.014 0.000 0.890 124 N CB 0.211 38.671 38.487 -0.046 0.000 1.116 124 N HN 0.189 nan 8.380 nan 0.000 0.517 125 G N 0.474 109.291 108.800 0.028 0.000 2.179 125 G HA2 -0.276 3.719 3.960 0.058 0.000 0.220 125 G HA3 -0.276 3.719 3.960 0.058 0.000 0.220 125 G C 0.589 175.560 174.900 0.118 0.000 0.990 125 G CA 0.255 45.387 45.100 0.054 0.000 0.646 125 G HN 0.312 nan 8.290 nan 0.000 0.517 126 L N 0.620 121.907 121.223 0.106 0.000 2.131 126 L HA 0.265 4.640 4.340 0.058 0.000 0.210 126 L C 2.184 179.094 176.870 0.068 0.000 1.092 126 L CA 2.149 57.073 54.840 0.141 0.000 0.759 126 L CB -0.216 41.898 42.059 0.092 0.000 0.903 126 L HN 0.403 nan 8.230 nan 0.000 0.435 127 L N -1.258 119.939 121.223 -0.043 0.000 2.653 127 L HA 0.052 4.427 4.340 0.058 0.000 0.232 127 L C 1.801 178.536 176.870 -0.226 0.000 1.169 127 L CA -0.043 54.713 54.840 -0.141 0.000 0.951 127 L CB -0.881 41.081 42.059 -0.163 0.000 1.181 127 L HN 0.139 nan 8.230 nan 0.000 0.460 128 T N -0.246 114.113 114.554 -0.325 0.000 2.635 128 T HA -0.227 4.158 4.350 0.058 0.000 0.267 128 T C 2.047 176.533 174.700 -0.356 0.000 1.040 128 T CA 2.438 64.226 62.100 -0.521 0.000 1.156 128 T CB -0.201 67.881 68.868 -1.309 0.000 0.863 128 T HN 0.584 nan 8.240 nan 0.000 0.430 129 T N 0.052 114.448 114.554 -0.263 0.000 3.014 129 T HA 0.068 4.453 4.350 0.058 0.000 0.263 129 T C 2.044 176.675 174.700 -0.115 0.000 1.078 129 T CA 0.466 62.481 62.100 -0.142 0.000 1.135 129 T CB -0.669 68.183 68.868 -0.027 0.000 0.895 129 T HN 0.172 nan 8.240 nan 0.000 0.480 130 V N 1.921 121.759 119.914 -0.127 0.000 2.287 130 V HA -0.108 4.046 4.120 0.058 0.000 0.248 130 V C 2.762 178.834 176.094 -0.036 0.000 1.053 130 V CA 1.742 63.982 62.300 -0.100 0.000 1.027 130 V CB -0.724 30.795 31.823 -0.507 0.000 0.646 130 V HN 0.474 nan 8.190 nan 0.000 0.447 131 L N 0.266 121.420 121.223 -0.115 0.000 2.056 131 L HA -0.184 4.191 4.340 0.058 0.000 0.207 131 L C 2.679 179.551 176.870 0.003 0.000 1.078 131 L CA 2.075 56.898 54.840 -0.029 0.000 0.749 131 L CB -0.719 41.282 42.059 -0.096 0.000 0.901 131 L HN 0.580 nan 8.230 nan 0.000 0.433 132 E N 0.231 120.387 120.200 -0.073 0.000 2.216 132 E HA -0.187 4.197 4.350 0.058 0.000 0.192 132 E C 1.553 178.084 176.600 -0.115 0.000 0.988 132 E CA 0.928 57.280 56.400 -0.080 0.000 0.834 132 E CB -0.090 29.547 29.700 -0.105 0.000 0.772 132 E HN 0.535 nan 8.360 nan 0.000 0.479 133 E N -0.352 119.738 120.200 -0.183 0.000 2.400 133 E HA 0.022 4.406 4.350 0.058 0.000 0.195 133 E C 1.313 177.641 176.600 -0.454 0.000 1.012 133 E CA 0.303 56.502 56.400 -0.333 0.000 0.875 133 E CB 0.298 29.748 29.700 -0.417 0.000 0.859 133 E HN 0.454 nan 8.360 nan 0.000 0.498 134 H N -0.727 118.328 119.070 -0.024 0.000 3.058 134 H HA 0.222 4.812 4.556 0.057 0.000 0.258 134 H C 1.135 176.497 175.328 0.056 0.000 1.015 134 H CA 0.703 56.764 56.048 0.022 0.000 1.210 134 H CB 1.151 30.933 29.762 0.032 0.000 1.481 134 H HN 0.159 nan 8.280 nan 0.000 0.492 135 G N 1.454 110.342 108.800 0.147 0.000 2.804 135 G HA2 -0.238 3.757 3.960 0.058 0.000 0.230 135 G HA3 -0.238 3.757 3.960 0.058 0.000 0.230 135 G C -0.741 174.325 174.900 0.276 0.000 1.386 135 G CA 0.011 45.203 45.100 0.154 0.000 0.875 135 G HN 0.572 nan 8.290 nan 0.000 0.557 136 Y N -3.189 117.138 120.300 0.045 0.000 2.581 136 Y HA 0.730 5.311 4.550 0.050 0.000 0.337 136 Y C 0.512 176.439 175.900 0.044 0.000 1.108 136 Y CA -1.211 56.922 58.100 0.054 0.000 1.033 136 Y CB 0.824 39.303 38.460 0.032 0.000 1.318 136 Y HN 0.469 nan 8.280 nan 0.000 0.459 137 L N 1.151 122.441 121.223 0.112 0.000 2.357 137 L HA 0.299 4.674 4.340 0.058 0.000 0.211 137 L C -0.056 176.839 176.870 0.041 0.000 1.075 137 L CA 0.571 55.425 54.840 0.023 0.000 0.830 137 L CB 0.264 42.373 42.059 0.083 0.000 0.996 137 L HN 0.852 nan 8.230 nan 0.000 0.467 138 E N -0.544 119.768 120.200 0.188 0.000 2.407 138 E HA 0.711 5.096 4.350 0.058 0.000 0.279 138 E C -1.467 175.191 176.600 0.096 0.000 1.012 138 E CA -1.017 55.438 56.400 0.091 0.000 0.800 138 E CB 2.292 32.054 29.700 0.104 0.000 1.276 138 E HN -0.098 nan 8.360 nan 0.000 0.452 139 A N 1.499 124.146 122.820 -0.289 0.000 2.488 139 A HA 0.655 5.010 4.320 0.058 0.000 0.295 139 A C -2.075 175.190 177.584 -0.531 0.000 1.045 139 A CA -0.628 51.254 52.037 -0.258 0.000 0.703 139 A CB 0.912 19.795 19.000 -0.194 0.000 1.271 139 A HN 0.520 nan 8.150 nan 0.000 0.400 140 Y N 0.263 120.594 120.300 0.051 0.000 2.477 140 Y HA 0.499 5.059 4.550 0.016 0.000 0.347 140 Y C 0.344 176.263 175.900 0.032 0.000 0.981 140 Y CA -0.633 57.496 58.100 0.048 0.000 1.033 140 Y CB 1.873 40.372 38.460 0.065 0.000 1.245 140 Y HN 0.778 nan 8.280 nan 0.000 0.455 141 E N 1.599 121.904 120.200 0.176 0.000 2.344 141 E HA 0.294 4.678 4.350 0.058 0.000 0.270 141 E C -1.144 175.524 176.600 0.113 0.000 1.021 141 E CA -0.276 56.190 56.400 0.111 0.000 0.887 141 E CB 0.802 30.550 29.700 0.080 0.000 0.997 141 E HN 0.446 nan 8.360 nan 0.000 0.429 142 V N 5.353 125.316 119.914 0.082 0.000 2.322 142 V HA 0.099 4.254 4.120 0.058 0.000 0.258 142 V C 0.980 177.074 176.094 0.000 0.000 1.074 142 V CA 0.326 62.651 62.300 0.041 0.000 0.909 142 V CB 0.463 32.309 31.823 0.037 0.000 1.090 142 V HN 0.919 nan 8.190 nan 0.000 0.486 143 T N -0.721 113.825 114.554 -0.013 0.000 3.028 143 T HA 0.122 4.506 4.350 0.058 0.000 0.262 143 T C 0.873 175.541 174.700 -0.053 0.000 0.916 143 T CA 0.301 62.387 62.100 -0.024 0.000 0.873 143 T CB 0.381 69.254 68.868 0.010 0.000 1.232 143 T HN 0.445 nan 8.240 nan 0.000 0.529 144 S N 3.839 119.497 115.700 -0.070 0.000 2.533 144 S HA 0.273 4.777 4.470 0.058 0.000 0.282 144 S C -1.423 173.087 174.600 -0.150 0.000 1.304 144 S CA -1.253 56.895 58.200 -0.085 0.000 1.063 144 S CB 0.959 64.118 63.200 -0.068 0.000 0.881 144 S HN 0.180 nan 8.310 nan 0.000 0.493 145 P HA 0.009 nan 4.420 nan 0.000 0.239 145 P C 0.282 177.471 177.300 -0.185 0.000 1.184 145 P CA 0.666 63.688 63.100 -0.129 0.000 0.760 145 P CB 0.049 31.704 31.700 -0.075 0.000 0.884 146 K N -0.132 120.121 120.400 -0.246 0.000 2.305 146 K HA 0.027 4.382 4.320 0.058 0.000 0.199 146 K C 1.683 177.782 176.600 -0.836 0.000 1.047 146 K CA 1.074 57.141 56.287 -0.366 0.000 0.976 146 K CB 0.094 32.474 32.500 -0.200 0.000 0.765 146 K HN 0.143 nan 8.250 nan 0.000 0.474 147 V N -1.750 117.685 119.914 -0.799 0.000 3.548 147 V HA 0.310 4.464 4.120 0.058 0.000 0.279 147 V C 0.378 176.219 176.094 -0.422 0.000 1.446 147 V CA -0.535 61.206 62.300 -0.931 0.000 1.023 147 V CB -0.340 30.969 31.823 -0.858 0.000 0.820 147 V HN 0.140 nan 8.190 nan 0.000 0.438 148 I N -2.963 117.425 120.570 -0.304 0.000 2.934 148 I HA 0.822 5.026 4.170 0.058 0.000 0.306 148 I C -3.034 172.984 176.117 -0.165 0.000 1.110 148 I CA -2.802 58.376 61.300 -0.204 0.000 1.019 148 I CB 1.767 39.649 38.000 -0.197 0.000 1.227 148 I HN -0.205 nan 8.210 nan 0.000 0.434 149 P HA 0.165 nan 4.420 nan 0.000 0.268 149 P C -0.178 177.065 177.300 -0.095 0.000 1.205 149 P CA 0.007 63.044 63.100 -0.105 0.000 0.771 149 P CB 0.658 32.300 31.700 -0.097 0.000 0.858 150 E N 0.898 121.057 120.200 -0.067 0.000 2.153 150 E HA -0.156 4.228 4.350 0.058 0.000 0.194 150 E C 0.289 176.870 176.600 -0.032 0.000 0.988 150 E CA 1.030 57.402 56.400 -0.048 0.000 0.811 150 E CB 0.069 29.748 29.700 -0.034 0.000 0.746 150 E HN 0.519 nan 8.360 nan 0.000 0.466 151 Q N 1.227 121.011 119.800 -0.027 0.000 2.700 151 Q HA 0.254 4.629 4.340 0.058 0.000 0.249 151 Q C -2.459 173.539 176.000 -0.004 0.000 1.033 151 Q CA -1.588 54.212 55.803 -0.006 0.000 0.804 151 Q CB 1.233 29.973 28.738 0.003 0.000 1.164 151 Q HN 0.109 nan 8.270 nan 0.000 0.500 152 P HA 0.078 nan 4.420 nan 0.000 0.276 152 P C -0.085 177.282 177.300 0.111 0.000 1.230 152 P CA -0.313 62.779 63.100 -0.014 0.000 0.776 152 P CB 0.957 32.559 31.700 -0.164 0.000 0.888 153 E N 5.024 125.291 120.200 0.111 0.000 2.606 153 E HA -0.041 4.344 4.350 0.058 0.000 0.248 153 E C -1.574 175.169 176.600 0.238 0.000 1.005 153 E CA -1.015 55.479 56.400 0.157 0.000 0.946 153 E CB -0.073 29.726 29.700 0.165 0.000 0.928 153 E HN 0.291 nan 8.360 nan 0.000 0.494 154 P HA -0.190 nan 4.420 nan 0.000 0.216 154 P C 0.698 177.962 177.300 -0.060 0.000 1.150 154 P CA 1.933 65.062 63.100 0.049 0.000 0.843 154 P CB 0.143 31.851 31.700 0.013 0.000 0.787 155 T N -6.454 108.121 114.554 0.034 0.000 3.145 155 T HA 0.172 4.557 4.350 0.058 0.000 0.255 155 T C 0.302 175.059 174.700 0.096 0.000 1.039 155 T CA -0.139 61.965 62.100 0.006 0.000 0.928 155 T CB -0.620 68.243 68.868 -0.007 0.000 1.029 155 T HN -0.147 nan 8.240 nan 0.000 0.554 156 F N 1.428 121.415 119.950 0.062 0.000 2.749 156 F HA 0.461 5.023 4.527 0.058 0.000 0.380 156 F C 0.009 175.889 175.800 0.133 0.000 1.365 156 F CA -2.732 55.325 58.000 0.094 0.000 1.186 156 F CB -0.005 39.042 39.000 0.079 0.000 1.080 156 F HN 0.016 nan 8.300 nan 0.000 0.513 157 Y N -0.401 119.912 120.300 0.022 0.000 2.483 157 Y HA -0.146 4.440 4.550 0.059 0.000 0.291 157 Y C 2.505 178.308 175.900 -0.163 0.000 1.143 157 Y CA 1.037 58.949 58.100 -0.313 0.000 1.289 157 Y CB -0.930 36.932 38.460 -0.996 0.000 0.983 157 Y HN 0.096 nan 8.280 nan 0.000 0.556 158 S N -0.715 115.201 115.700 0.360 0.000 2.442 158 S HA -0.169 4.335 4.470 0.058 0.000 0.236 158 S C 2.182 176.982 174.600 0.333 0.000 1.007 158 S CA 1.113 59.614 58.200 0.502 0.000 0.965 158 S CB -0.005 63.562 63.200 0.612 0.000 0.773 158 S HN 0.467 nan 8.310 nan 0.000 0.504 159 R N 0.683 121.239 120.500 0.094 0.000 2.074 159 R HA 0.052 4.426 4.340 0.058 0.000 0.218 159 R C 1.852 178.037 176.300 -0.192 0.000 1.137 159 R CA 0.721 56.660 56.100 -0.268 0.000 0.998 159 R CB -0.009 29.704 30.300 -0.977 0.000 0.895 159 R HN 0.203 nan 8.270 nan 0.000 0.442 160 E N 0.372 120.471 120.200 -0.168 0.000 2.072 160 E HA -0.143 4.242 4.350 0.058 0.000 0.191 160 E C 1.637 178.118 176.600 -0.199 0.000 0.985 160 E CA 1.126 57.409 56.400 -0.196 0.000 0.801 160 E CB 0.093 29.652 29.700 -0.235 0.000 0.750 160 E HN 0.338 nan 8.360 nan 0.000 0.452 161 M N -0.298 119.198 119.600 -0.175 0.000 2.333 161 M HA 0.126 4.641 4.480 0.058 0.000 0.257 161 M C 1.584 177.933 176.300 0.081 0.000 1.078 161 M CA 0.107 55.341 55.300 -0.109 0.000 1.005 161 M CB 0.832 33.316 32.600 -0.193 0.000 1.444 161 M HN -0.100 nan 8.290 nan 0.000 0.496 162 V N -1.054 118.920 119.914 0.101 0.000 3.161 162 V HA 0.288 4.442 4.120 0.058 0.000 0.221 162 V C 2.226 178.323 176.094 0.005 0.000 1.296 162 V CA 1.032 63.414 62.300 0.136 0.000 1.306 162 V CB -0.612 31.386 31.823 0.291 0.000 1.171 162 V HN 0.274 nan 8.190 nan 0.000 0.513 163 A N 0.321 123.100 122.820 -0.067 0.000 1.873 163 A HA -0.116 4.239 4.320 0.058 0.000 0.215 163 A C 2.102 179.555 177.584 -0.219 0.000 1.186 163 A CA 1.972 53.849 52.037 -0.267 0.000 0.616 163 A CB -0.543 18.234 19.000 -0.372 0.000 0.823 163 A HN 0.459 nan 8.150 nan 0.000 0.442 164 I N 0.383 120.857 120.570 -0.159 0.000 2.099 164 I HA -0.164 4.040 4.170 0.058 0.000 0.239 164 I C -0.431 175.672 176.117 -0.023 0.000 1.066 164 I CA 1.757 62.990 61.300 -0.111 0.000 1.324 164 I CB -0.901 37.042 38.000 -0.094 0.000 1.037 164 I HN 0.266 nan 8.210 nan 0.000 0.401 165 P HA -0.116 nan 4.420 nan 0.000 0.221 165 P C 1.671 178.959 177.300 -0.019 0.000 1.150 165 P CA 1.679 64.763 63.100 -0.025 0.000 0.800 165 P CB -0.196 31.451 31.700 -0.088 0.000 0.787 166 S N 0.395 116.064 115.700 -0.052 0.000 2.382 166 S HA -0.117 4.388 4.470 0.058 0.000 0.228 166 S C 2.185 176.722 174.600 -0.105 0.000 1.027 166 S CA 1.251 59.409 58.200 -0.071 0.000 0.991 166 S CB -1.362 61.778 63.200 -0.102 0.000 0.823 166 S HN 0.144 nan 8.310 nan 0.000 0.469 167 A N 1.464 124.192 122.820 -0.154 0.000 1.968 167 A HA -0.010 4.344 4.320 0.058 0.000 0.217 167 A C 2.130 179.598 177.584 -0.193 0.000 1.169 167 A CA 1.087 52.998 52.037 -0.210 0.000 0.638 167 A CB -0.935 17.893 19.000 -0.288 0.000 0.812 167 A HN 0.708 nan 8.150 nan 0.000 0.446 168 H N -0.130 118.864 119.070 -0.127 0.000 2.357 168 H HA -0.025 4.567 4.556 0.060 0.000 0.301 168 H C 2.045 177.382 175.328 0.016 0.000 1.082 168 H CA 1.708 57.701 56.048 -0.092 0.000 1.342 168 H CB -0.176 29.425 29.762 -0.268 0.000 1.389 168 H HN 0.413 nan 8.280 nan 0.000 0.511 169 L N 0.240 121.532 121.223 0.114 0.000 2.046 169 L HA -0.139 4.235 4.340 0.058 0.000 0.208 169 L C 2.917 179.808 176.870 0.035 0.000 1.077 169 L CA 0.996 55.898 54.840 0.103 0.000 0.747 169 L CB -0.458 41.640 42.059 0.064 0.000 0.896 169 L HN 0.194 nan 8.230 nan 0.000 0.432 170 A N -0.088 122.716 122.820 -0.028 0.000 1.972 170 A HA -0.091 4.264 4.320 0.058 0.000 0.219 170 A C 2.406 179.965 177.584 -0.042 0.000 1.169 170 A CA 1.503 53.503 52.037 -0.062 0.000 0.635 170 A CB -0.590 18.343 19.000 -0.112 0.000 0.810 170 A HN 0.394 nan 8.150 nan 0.000 0.446 171 A N -1.877 120.926 122.820 -0.029 0.000 2.206 171 A HA 0.387 4.741 4.320 0.058 0.000 0.211 171 A C 1.736 179.337 177.584 0.027 0.000 1.158 171 A CA 1.349 53.379 52.037 -0.012 0.000 0.761 171 A CB -0.753 18.229 19.000 -0.031 0.000 0.801 171 A HN 1.854 nan 8.150 nan 0.000 0.473 172 G N -2.240 106.590 108.800 0.050 0.000 2.138 172 G HA2 -0.208 3.786 3.960 0.058 0.000 0.193 172 G HA3 -0.208 3.786 3.960 0.058 0.000 0.193 172 G C 0.006 174.944 174.900 0.062 0.000 0.998 172 G CA -0.131 44.991 45.100 0.037 0.000 0.668 172 G HN 0.549 nan 8.290 nan 0.000 0.516 173 F N 2.445 122.395 119.950 -0.000 0.000 2.608 173 F HA 0.461 5.021 4.527 0.054 0.000 0.380 173 F C -1.405 174.374 175.800 -0.035 0.000 1.083 173 F CA -1.292 56.707 58.000 -0.003 0.000 1.266 173 F CB 0.661 39.678 39.000 0.030 0.000 1.076 173 F HN -0.010 nan 8.300 nan 0.000 0.574 174 P HA -0.044 nan 4.420 nan 0.000 0.266 174 P C 0.589 177.813 177.300 -0.126 0.000 1.215 174 P CA -0.005 62.928 63.100 -0.279 0.000 0.763 174 P CB 0.702 32.163 31.700 -0.399 0.000 0.806 175 L N 4.713 125.904 121.223 -0.055 0.000 2.051 175 L HA -0.268 4.107 4.340 0.058 0.000 0.214 175 L C 1.921 178.534 176.870 -0.427 0.000 1.076 175 L CA 2.627 57.422 54.840 -0.074 0.000 0.758 175 L CB -1.303 40.766 42.059 0.016 0.000 0.890 175 L HN 0.389 nan 8.230 nan 0.000 0.433 176 S N -2.096 113.256 115.700 -0.580 0.000 2.595 176 S HA -0.073 4.431 4.470 0.058 0.000 0.235 176 S C 1.446 175.749 174.600 -0.496 0.000 0.974 176 S CA 0.894 58.510 58.200 -0.973 0.000 0.942 176 S CB -0.535 62.409 63.200 -0.426 0.000 0.766 176 S HN 0.690 nan 8.310 nan 0.000 0.536 177 E N 0.660 120.710 120.200 -0.251 0.000 2.498 177 E HA 0.094 4.479 4.350 0.058 0.000 0.203 177 E C 1.611 178.332 176.600 0.202 0.000 1.013 177 E CA 0.342 56.715 56.400 -0.045 0.000 0.927 177 E CB 0.712 30.293 29.700 -0.198 0.000 1.012 177 E HN 0.593 nan 8.360 nan 0.000 0.482 178 V N -2.213 117.778 119.914 0.129 0.000 2.871 178 V HA 0.252 4.406 4.120 0.058 0.000 0.256 178 V C 0.851 176.971 176.094 0.042 0.000 1.082 178 V CA 0.975 63.320 62.300 0.074 0.000 1.105 178 V CB -0.105 31.737 31.823 0.031 0.000 0.713 178 V HN 0.158 nan 8.190 nan 0.000 0.473 179 G N 0.561 109.396 108.800 0.060 0.000 2.324 179 G HA2 0.326 4.320 3.960 0.058 0.000 0.293 179 G HA3 0.326 4.320 3.960 0.058 0.000 0.293 179 G C -0.589 174.414 174.900 0.172 0.000 1.297 179 G CA -0.718 44.438 45.100 0.093 0.000 0.853 179 G HN 0.769 nan 8.290 nan 0.000 0.535 180 R N -0.250 120.345 120.500 0.158 0.000 2.734 180 R HA 0.420 4.795 4.340 0.058 0.000 0.266 180 R C -2.483 173.973 176.300 0.258 0.000 1.044 180 R CA -0.682 55.527 56.100 0.181 0.000 1.128 180 R CB -0.180 30.181 30.300 0.102 0.000 1.010 180 R HN 0.232 nan 8.270 nan 0.000 0.461 181 P HA 0.018 nan 4.420 nan 0.000 0.268 181 P C -0.751 176.523 177.300 -0.043 0.000 1.204 181 P CA 0.090 63.179 63.100 -0.017 0.000 0.768 181 P CB 0.521 32.214 31.700 -0.011 0.000 0.842 182 L N 3.085 124.239 121.223 -0.116 0.000 2.282 182 L HA 0.284 4.659 4.340 0.058 0.000 0.288 182 L C 0.989 177.814 176.870 -0.075 0.000 1.033 182 L CA -0.561 54.226 54.840 -0.088 0.000 0.807 182 L CB 0.816 42.817 42.059 -0.097 0.000 1.209 182 L HN 0.356 nan 8.230 nan 0.000 0.423 183 E N 1.178 121.326 120.200 -0.087 0.000 2.404 183 E HA -0.101 4.284 4.350 0.058 0.000 0.261 183 E C 0.260 176.820 176.600 -0.067 0.000 1.074 183 E CA -0.053 56.318 56.400 -0.049 0.000 0.917 183 E CB 0.991 30.684 29.700 -0.012 0.000 0.965 183 E HN 0.538 nan 8.360 nan 0.000 0.433 184 D N 0.886 121.331 120.400 0.075 0.000 2.133 184 D HA -0.237 4.437 4.640 0.058 0.000 0.195 184 D C 1.706 178.031 176.300 0.041 0.000 0.997 184 D CA 1.564 55.636 54.000 0.121 0.000 0.840 184 D CB 0.115 41.015 40.800 0.167 0.000 0.947 184 D HN 0.611 nan 8.370 nan 0.000 0.452 185 H N -0.393 118.693 119.070 0.026 0.000 2.524 185 H HA 0.090 4.680 4.556 0.057 0.000 0.282 185 H C 1.125 176.455 175.328 0.003 0.000 1.016 185 H CA 0.900 56.955 56.048 0.010 0.000 1.270 185 H CB -0.240 29.528 29.762 0.010 0.000 1.394 185 H HN 0.345 nan 8.280 nan 0.000 0.568 186 E N 0.938 120.850 120.200 -0.480 0.000 2.435 186 E HA 0.162 4.546 4.350 0.058 0.000 0.195 186 E C 0.197 176.706 176.600 -0.152 0.000 1.029 186 E CA -0.107 56.101 56.400 -0.319 0.000 0.865 186 E CB 0.447 29.939 29.700 -0.346 0.000 0.833 186 E HN 0.449 nan 8.360 nan 0.000 0.510 187 I N 2.337 122.825 120.570 -0.137 0.000 2.322 187 I HA 0.032 4.237 4.170 0.058 0.000 0.292 187 I C -0.053 176.011 176.117 -0.089 0.000 1.060 187 I CA -0.519 60.706 61.300 -0.124 0.000 1.309 187 I CB 1.029 38.917 38.000 -0.187 0.000 1.415 187 I HN -0.216 nan 8.210 nan 0.000 0.492 188 V N 7.159 127.032 119.914 -0.069 0.000 2.655 188 V HA 0.162 4.317 4.120 0.058 0.000 0.300 188 V C 0.388 176.437 176.094 -0.074 0.000 1.044 188 V CA -0.040 62.235 62.300 -0.042 0.000 1.095 188 V CB 0.777 32.592 31.823 -0.013 0.000 0.952 188 V HN 0.602 nan 8.190 nan 0.000 0.485 189 R N 3.147 123.605 120.500 -0.070 0.000 2.740 189 R HA 0.635 5.009 4.340 0.058 0.000 0.282 189 R C -0.644 175.622 176.300 -0.056 0.000 0.969 189 R CA -0.620 55.389 56.100 -0.153 0.000 0.918 189 R CB 1.514 31.722 30.300 -0.153 0.000 1.175 189 R HN 0.607 nan 8.270 nan 0.000 0.464 190 F N -0.254 119.685 119.950 -0.019 0.000 2.378 190 F HA 0.541 5.104 4.527 0.059 0.000 0.325 190 F C 0.324 176.116 175.800 -0.013 0.000 1.097 190 F CA -1.523 56.469 58.000 -0.013 0.000 1.079 190 F CB 0.514 39.505 39.000 -0.014 0.000 1.240 190 F HN 0.371 nan 8.300 nan 0.000 0.519 191 N N 1.673 120.557 118.700 0.306 0.000 2.452 191 N HA 0.119 4.894 4.740 0.058 0.000 0.266 191 N C -0.865 174.825 175.510 0.298 0.000 1.175 191 N CA -0.142 53.027 53.050 0.198 0.000 0.945 191 N CB 0.430 38.988 38.487 0.117 0.000 1.063 191 N HN 0.657 nan 8.380 nan 0.000 0.472 192 R N 4.237 124.855 120.500 0.197 0.000 2.204 192 R HA 0.331 4.706 4.340 0.058 0.000 0.341 192 R C -2.165 174.192 176.300 0.094 0.000 1.035 192 R CA -1.638 54.574 56.100 0.186 0.000 0.887 192 R CB 0.444 30.817 30.300 0.121 0.000 1.114 192 R HN 0.565 nan 8.270 nan 0.000 0.473 193 P HA 0.038 nan 4.420 nan 0.000 0.268 193 P C -1.017 176.307 177.300 0.039 0.000 1.205 193 P CA -0.078 63.049 63.100 0.046 0.000 0.771 193 P CB 1.006 32.725 31.700 0.033 0.000 0.858 194 A N 2.764 125.601 122.820 0.029 0.000 2.302 194 A HA 0.385 4.739 4.320 0.058 0.000 0.285 194 A C -0.178 177.421 177.584 0.024 0.000 1.105 194 A CA -0.633 51.418 52.037 0.023 0.000 0.816 194 A CB 0.475 19.483 19.000 0.013 0.000 1.067 194 A HN 0.394 nan 8.150 nan 0.000 0.489 195 V N 3.129 123.059 119.914 0.027 0.000 2.446 195 V HA 0.091 4.245 4.120 0.058 0.000 0.276 195 V C 0.205 176.307 176.094 0.014 0.000 1.030 195 V CA 0.021 62.337 62.300 0.027 0.000 1.033 195 V CB 0.383 32.227 31.823 0.035 0.000 0.993 195 V HN 0.803 nan 8.190 nan 0.000 0.477 196 E N 4.284 124.492 120.200 0.013 0.000 2.167 196 E HA 0.214 4.599 4.350 0.058 0.000 0.284 196 E C -0.054 176.549 176.600 0.004 0.000 1.016 196 E CA -0.242 56.162 56.400 0.008 0.000 0.817 196 E CB 1.147 30.853 29.700 0.009 0.000 1.080 196 E HN 0.579 nan 8.360 nan 0.000 0.397 197 Q N 1.990 121.791 119.800 0.000 0.000 2.286 197 Q HA 0.047 4.422 4.340 0.058 0.000 0.267 197 Q C -0.677 175.323 176.000 -0.001 0.000 1.028 197 Q CA 0.363 56.165 55.803 -0.003 0.000 0.901 197 Q CB 0.540 29.274 28.738 -0.007 0.000 1.183 197 Q HN 0.332 nan 8.270 nan 0.000 0.392 198 D N 2.618 123.018 120.400 -0.001 0.000 2.378 198 D HA 0.381 5.055 4.640 0.058 0.000 0.265 198 D C 0.494 176.793 176.300 -0.001 0.000 1.229 198 D CA 0.477 54.477 54.000 0.000 0.000 0.914 198 D CB 0.177 40.979 40.800 0.003 0.000 1.140 198 D HN 0.708 nan 8.370 nan 0.000 0.516 199 G N 3.027 111.826 108.800 -0.003 0.000 2.543 199 G HA2 -0.343 3.652 3.960 0.058 0.000 0.286 199 G HA3 -0.343 3.652 3.960 0.058 0.000 0.286 199 G C 0.909 175.806 174.900 -0.005 0.000 1.153 199 G CA 0.238 45.335 45.100 -0.004 0.000 0.968 199 G HN 0.452 nan 8.290 nan 0.000 0.544 200 E N 1.532 121.729 120.200 -0.005 0.000 2.299 200 E HA 0.335 4.720 4.350 0.058 0.000 0.193 200 E C 1.653 178.249 176.600 -0.007 0.000 0.998 200 E CA 0.784 57.180 56.400 -0.007 0.000 0.851 200 E CB 0.014 29.711 29.700 -0.006 0.000 0.795 200 E HN 0.883 nan 8.360 nan 0.000 0.492 201 A N 1.266 124.084 122.820 -0.003 0.000 2.371 201 A HA 0.421 4.776 4.320 0.058 0.000 0.257 201 A C -0.025 177.558 177.584 -0.001 0.000 1.089 201 A CA -0.267 51.769 52.037 -0.001 0.000 0.794 201 A CB 0.278 19.280 19.000 0.004 0.000 1.029 201 A HN 0.114 nan 8.150 nan 0.000 0.488 202 L N 2.388 123.611 121.223 -0.001 0.000 2.282 202 L HA 0.453 4.828 4.340 0.058 0.000 0.288 202 L C -0.836 176.039 176.870 0.010 0.000 1.033 202 L CA -0.681 54.160 54.840 0.001 0.000 0.807 202 L CB 1.519 43.576 42.059 -0.004 0.000 1.209 202 L HN 0.388 nan 8.230 nan 0.000 0.423 203 V N 3.093 123.015 119.914 0.012 0.000 2.350 203 V HA 0.712 4.866 4.120 0.058 0.000 0.285 203 V C 0.483 176.590 176.094 0.022 0.000 1.014 203 V CA -0.163 62.148 62.300 0.017 0.000 0.831 203 V CB 0.964 32.796 31.823 0.014 0.000 1.000 203 V HN 0.980 nan 8.190 nan 0.000 0.433 204 G N 3.301 112.117 108.800 0.027 0.000 3.310 204 G HA2 0.729 4.723 3.960 0.058 0.000 0.174 204 G HA3 0.729 4.723 3.960 0.058 0.000 0.174 204 G C -1.128 173.789 174.900 0.029 0.000 1.097 204 G CA -0.412 44.706 45.100 0.030 0.000 0.795 204 G HN 0.565 nan 8.290 nan 0.000 0.670 205 V N -0.835 119.096 119.914 0.029 0.000 3.147 205 V HA 0.529 4.684 4.120 0.058 0.000 0.306 205 V C -0.788 175.322 176.094 0.027 0.000 1.209 205 V CA -0.686 61.630 62.300 0.025 0.000 1.023 205 V CB 2.264 34.097 31.823 0.016 0.000 1.059 205 V HN 0.511 nan 8.190 nan 0.000 0.435 206 V N 4.298 124.231 119.914 0.031 0.000 2.439 206 V HA 0.169 4.324 4.120 0.058 0.000 0.271 206 V C 1.406 177.514 176.094 0.023 0.000 1.040 206 V CA 1.009 63.331 62.300 0.036 0.000 1.002 206 V CB 0.882 32.729 31.823 0.040 0.000 1.000 206 V HN 1.104 nan 8.190 nan 0.000 0.477 207 S N 3.512 119.228 115.700 0.026 0.000 2.478 207 S HA 0.480 4.985 4.470 0.058 0.000 0.222 207 S C 0.626 175.238 174.600 0.020 0.000 1.008 207 S CA 0.366 58.565 58.200 -0.003 0.000 0.928 207 S CB 0.287 63.445 63.200 -0.069 0.000 0.781 207 S HN 1.358 nan 8.310 nan 0.000 0.518 208 A N 0.509 123.360 122.820 0.051 0.000 2.590 208 A HA 0.556 4.910 4.320 0.058 0.000 0.294 208 A C -1.410 176.087 177.584 -0.144 0.000 1.046 208 A CA -0.853 51.171 52.037 -0.021 0.000 0.684 208 A CB 0.415 19.425 19.000 0.016 0.000 1.279 208 A HN 0.181 nan 8.150 nan 0.000 0.415 209 I N 2.036 122.440 120.570 -0.276 0.000 2.325 209 I HA 0.213 4.418 4.170 0.058 0.000 0.291 209 I C 0.010 175.602 176.117 -0.874 0.000 1.019 209 I CA -0.116 60.883 61.300 -0.502 0.000 1.302 209 I CB 1.003 38.748 38.000 -0.426 0.000 1.401 209 I HN 0.726 nan 8.210 nan 0.000 0.485 210 D N 7.035 126.915 120.400 -0.867 0.000 2.416 210 D HA 0.036 4.711 4.640 0.058 0.000 0.240 210 D C 0.205 176.186 176.300 -0.533 0.000 1.250 210 D CA 0.040 53.503 54.000 -0.896 0.000 0.967 210 D CB 0.088 40.337 40.800 -0.918 0.000 1.059 210 D HN 0.263 nan 8.370 nan 0.000 0.512 211 H N 3.692 122.599 119.070 -0.272 0.000 2.629 211 H HA 0.175 4.765 4.556 0.057 0.000 0.357 211 H C -1.389 173.632 175.328 -0.510 0.000 1.121 211 H CA -1.503 54.403 56.048 -0.236 0.000 1.406 211 H CB 0.762 30.441 29.762 -0.139 0.000 1.456 211 H HN 0.419 nan 8.280 nan 0.000 0.579 212 P HA 0.043 nan 4.420 nan 0.000 0.257 212 P C 0.441 177.594 177.300 -0.245 0.000 1.325 212 P CA 0.293 63.175 63.100 -0.363 0.000 0.850 212 P CB -0.032 31.410 31.700 -0.430 0.000 1.324 213 F N 0.238 120.197 119.950 0.015 0.000 2.387 213 F HA 0.326 4.888 4.527 0.057 0.000 0.294 213 F C 1.968 177.509 175.800 -0.433 0.000 1.093 213 F CA 0.700 58.620 58.000 -0.133 0.000 1.420 213 F CB -1.257 37.623 39.000 -0.200 0.000 1.086 213 F HN 0.081 nan 8.300 nan 0.000 0.531 214 G N 0.894 109.301 108.800 -0.654 0.000 2.160 214 G HA2 -0.280 3.715 3.960 0.058 0.000 0.244 214 G HA3 -0.280 3.715 3.960 0.058 0.000 0.244 214 G C -0.022 174.608 174.900 -0.449 0.000 1.022 214 G CA -0.159 44.279 45.100 -1.103 0.000 0.741 214 G HN 0.284 nan 8.290 nan 0.000 0.508 215 N N -0.714 117.852 118.700 -0.222 0.000 2.444 215 N HA 0.412 5.187 4.740 0.058 0.000 0.255 215 N C 0.213 175.654 175.510 -0.114 0.000 1.255 215 N CA 0.028 53.058 53.050 -0.034 0.000 0.933 215 N CB 1.457 40.073 38.487 0.214 0.000 1.143 215 N HN 0.122 nan 8.380 nan 0.000 0.453 216 V N 1.909 121.848 119.914 0.041 0.000 2.357 216 V HA 0.244 4.398 4.120 0.058 0.000 0.284 216 V C -0.680 175.545 176.094 0.219 0.000 1.018 216 V CA -0.776 61.543 62.300 0.031 0.000 0.841 216 V CB 0.545 32.363 31.823 -0.007 0.000 0.991 216 V HN 0.510 nan 8.190 nan 0.000 0.437 217 W N 3.344 124.607 121.300 -0.062 0.000 2.417 217 W HA 0.652 5.346 4.660 0.057 0.000 0.317 217 W C 0.730 177.196 176.519 -0.089 0.000 1.121 217 W CA -0.832 56.465 57.345 -0.079 0.000 1.208 217 W CB 1.657 31.075 29.460 -0.070 0.000 1.253 217 W HN 0.655 nan 8.180 nan 0.000 0.533 218 T N -0.545 114.063 114.554 0.091 0.000 2.937 218 T HA 0.260 4.645 4.350 0.058 0.000 0.283 218 T C 0.651 175.345 174.700 -0.011 0.000 1.012 218 T CA -0.763 61.360 62.100 0.038 0.000 0.997 218 T CB 1.379 70.267 68.868 0.033 0.000 1.136 218 T HN 0.400 nan 8.240 nan 0.000 0.551 219 N N 0.222 118.930 118.700 0.013 0.000 2.314 219 N HA 0.087 4.861 4.740 0.058 0.000 0.200 219 N C -0.198 175.475 175.510 0.271 0.000 1.135 219 N CA -0.316 52.761 53.050 0.046 0.000 0.835 219 N CB -0.461 38.031 38.487 0.007 0.000 0.989 219 N HN 0.700 nan 8.380 nan 0.000 0.478 220 I N 1.707 122.413 120.570 0.226 0.000 2.291 220 I HA 0.094 4.299 4.170 0.058 0.000 0.292 220 I C 0.352 176.555 176.117 0.143 0.000 1.064 220 I CA -0.617 60.773 61.300 0.149 0.000 1.269 220 I CB -0.031 37.999 38.000 0.050 0.000 1.418 220 I HN 0.095 nan 8.210 nan 0.000 0.485 221 H N 5.584 124.608 119.070 -0.077 0.000 2.546 221 H HA 0.204 4.795 4.556 0.058 0.000 0.365 221 H C 1.409 176.551 175.328 -0.309 0.000 1.220 221 H CA -0.325 55.456 56.048 -0.445 0.000 1.386 221 H CB 0.959 30.385 29.762 -0.561 0.000 1.510 221 H HN 0.544 nan 8.280 nan 0.000 0.591 222 R N 0.225 120.261 120.500 -0.773 0.000 2.159 222 R HA -0.147 4.228 4.340 0.058 0.000 0.237 222 R C 1.455 177.616 176.300 -0.232 0.000 1.131 222 R CA 1.856 57.675 56.100 -0.469 0.000 0.982 222 R CB -0.867 29.117 30.300 -0.526 0.000 0.868 222 R HN 0.691 nan 8.270 nan 0.000 0.453 223 T N -1.370 113.155 114.554 -0.048 0.000 2.867 223 T HA -0.085 4.299 4.350 0.058 0.000 0.268 223 T C 1.377 176.055 174.700 -0.035 0.000 1.057 223 T CA 1.189 63.288 62.100 -0.001 0.000 1.136 223 T CB -0.213 68.687 68.868 0.054 0.000 0.874 223 T HN 0.185 nan 8.240 nan 0.000 0.466 224 D N 1.425 121.810 120.400 -0.024 0.000 2.117 224 D HA 0.028 4.703 4.640 0.058 0.000 0.198 224 D C 2.213 178.479 176.300 -0.056 0.000 0.982 224 D CA 0.802 54.783 54.000 -0.031 0.000 0.828 224 D CB -0.180 40.616 40.800 -0.007 0.000 0.967 224 D HN 0.365 nan 8.370 nan 0.000 0.464 225 L N 1.165 122.334 121.223 -0.089 0.000 2.005 225 L HA -0.160 4.214 4.340 0.058 0.000 0.207 225 L C 2.579 179.388 176.870 -0.101 0.000 1.072 225 L CA 1.278 56.056 54.840 -0.104 0.000 0.744 225 L CB -0.550 41.418 42.059 -0.151 0.000 0.895 225 L HN 0.129 nan 8.230 nan 0.000 0.433 226 E N 1.378 121.508 120.200 -0.116 0.000 2.268 226 E HA -0.258 4.127 4.350 0.058 0.000 0.195 226 E C 1.902 178.457 176.600 -0.075 0.000 0.995 226 E CA 1.110 57.446 56.400 -0.105 0.000 0.836 226 E CB -0.262 29.366 29.700 -0.120 0.000 0.763 226 E HN 0.575 nan 8.360 nan 0.000 0.491 227 K N 1.031 121.393 120.400 -0.064 0.000 2.365 227 K HA 0.055 4.410 4.320 0.058 0.000 0.199 227 K C 1.805 178.379 176.600 -0.043 0.000 1.045 227 K CA 1.053 57.311 56.287 -0.049 0.000 0.962 227 K CB 0.092 32.566 32.500 -0.042 0.000 0.759 227 K HN 0.126 nan 8.250 nan 0.000 0.469 228 A N 0.786 123.578 122.820 -0.047 0.000 2.267 228 A HA 0.347 4.701 4.320 0.058 0.000 0.213 228 A C 1.380 178.937 177.584 -0.044 0.000 1.192 228 A CA 0.322 52.335 52.037 -0.040 0.000 0.851 228 A CB -0.118 18.860 19.000 -0.037 0.000 0.881 228 A HN 0.555 nan 8.150 nan 0.000 0.494 229 G N -0.487 108.280 108.800 -0.055 0.000 2.137 229 G HA2 -0.202 3.793 3.960 0.058 0.000 0.237 229 G HA3 -0.202 3.793 3.960 0.058 0.000 0.237 229 G C -0.006 174.854 174.900 -0.066 0.000 1.002 229 G CA 0.208 45.274 45.100 -0.057 0.000 0.702 229 G HN 0.451 nan 8.290 nan 0.000 0.515 230 I N 1.644 122.164 120.570 -0.082 0.000 2.301 230 I HA 0.553 4.758 4.170 0.058 0.000 0.292 230 I C 1.102 177.129 176.117 -0.150 0.000 1.046 230 I CA 0.293 61.536 61.300 -0.094 0.000 1.282 230 I CB 0.998 38.947 38.000 -0.084 0.000 1.409 230 I HN 0.201 nan 8.210 nan 0.000 0.484 231 G N 4.530 113.242 108.800 -0.146 0.000 3.042 231 G HA2 0.475 4.469 3.960 0.058 0.000 0.278 231 G HA3 0.475 4.469 3.960 0.058 0.000 0.278 231 G C -1.181 173.621 174.900 -0.164 0.000 1.371 231 G CA -0.612 44.342 45.100 -0.242 0.000 1.009 231 G HN 0.254 nan 8.290 nan 0.000 0.523 232 Y N 0.223 120.496 120.300 -0.046 0.000 2.895 232 Y HA 0.271 4.856 4.550 0.058 0.000 0.334 232 Y C 1.734 177.617 175.900 -0.027 0.000 1.261 232 Y CA 1.556 59.633 58.100 -0.037 0.000 1.560 232 Y CB 0.455 38.892 38.460 -0.039 0.000 1.253 232 Y HN 1.179 nan 8.280 nan 0.000 0.582 233 G N 0.843 109.735 108.800 0.154 0.000 2.279 233 G HA2 -0.204 3.791 3.960 0.058 0.000 0.223 233 G HA3 -0.204 3.791 3.960 0.058 0.000 0.223 233 G C 0.416 175.345 174.900 0.047 0.000 1.015 233 G CA -0.295 44.851 45.100 0.077 0.000 0.621 233 G HN 1.150 nan 8.290 nan 0.000 0.506 234 A N 1.294 124.135 122.820 0.034 0.000 2.537 234 A HA 0.511 4.865 4.320 0.058 0.000 0.260 234 A C 0.862 178.459 177.584 0.022 0.000 1.082 234 A CA 0.484 52.529 52.037 0.014 0.000 0.765 234 A CB -0.082 18.912 19.000 -0.010 0.000 1.019 234 A HN 0.530 nan 8.150 nan 0.000 0.507 235 R N 2.306 122.818 120.500 0.020 0.000 2.402 235 R HA 0.256 4.630 4.340 0.058 0.000 0.331 235 R C -0.681 175.633 176.300 0.022 0.000 1.040 235 R CA 0.283 56.397 56.100 0.025 0.000 0.980 235 R CB -0.017 30.295 30.300 0.021 0.000 0.967 235 R HN 0.665 nan 8.270 nan 0.000 0.440 236 L N 2.954 124.195 121.223 0.031 0.000 2.331 236 L HA 0.517 4.891 4.340 0.058 0.000 0.275 236 L C 0.283 177.180 176.870 0.045 0.000 1.022 236 L CA -0.927 53.931 54.840 0.030 0.000 0.812 236 L CB 1.740 43.814 42.059 0.025 0.000 1.257 236 L HN 0.433 nan 8.230 nan 0.000 0.435 237 R N 2.655 123.180 120.500 0.041 0.000 2.246 237 R HA 0.465 4.839 4.340 0.058 0.000 0.332 237 R C -1.453 174.888 176.300 0.068 0.000 0.974 237 R CA -0.660 55.474 56.100 0.056 0.000 0.837 237 R CB 0.973 31.295 30.300 0.036 0.000 1.145 237 R HN 0.389 nan 8.270 nan 0.000 0.467 238 L N 4.768 126.059 121.223 0.113 0.000 2.277 238 L HA 0.420 4.795 4.340 0.058 0.000 0.284 238 L C -1.065 175.924 176.870 0.198 0.000 1.028 238 L CA 0.032 54.947 54.840 0.124 0.000 0.835 238 L CB 1.560 43.678 42.059 0.099 0.000 1.215 238 L HN 0.617 nan 8.230 nan 0.000 0.425 239 T N 6.538 121.170 114.554 0.130 0.000 2.727 239 T HA 0.477 4.862 4.350 0.058 0.000 0.298 239 T C 0.218 175.000 174.700 0.137 0.000 0.942 239 T CA -0.224 61.947 62.100 0.118 0.000 0.997 239 T CB 0.301 69.200 68.868 0.051 0.000 0.917 239 T HN 0.404 nan 8.240 nan 0.000 0.487 240 L N 2.916 124.263 121.223 0.207 0.000 2.343 240 L HA 0.352 4.726 4.340 0.058 0.000 0.275 240 L C 0.987 177.927 176.870 0.117 0.000 1.056 240 L CA -0.481 54.468 54.840 0.182 0.000 0.804 240 L CB 0.790 43.020 42.059 0.284 0.000 1.203 240 L HN 0.639 nan 8.230 nan 0.000 0.440 241 D N 1.878 122.331 120.400 0.089 0.000 2.983 241 D HA -0.217 4.457 4.640 0.058 0.000 0.225 241 D C 1.076 177.401 176.300 0.041 0.000 1.174 241 D CA 1.436 55.475 54.000 0.065 0.000 0.831 241 D CB -0.680 40.166 40.800 0.077 0.000 1.104 241 D HN 1.030 nan 8.370 nan 0.000 0.421 242 G N -1.933 106.888 108.800 0.035 0.000 2.304 242 G HA2 -0.349 3.645 3.960 0.058 0.000 0.252 242 G HA3 -0.349 3.645 3.960 0.058 0.000 0.252 242 G C 0.988 175.889 174.900 0.002 0.000 1.014 242 G CA 1.264 46.375 45.100 0.018 0.000 0.619 242 G HN 1.467 nan 8.290 nan 0.000 0.525 243 V N -2.319 117.590 119.914 -0.008 0.000 3.382 243 V HA 0.653 4.808 4.120 0.058 0.000 0.296 243 V C 0.613 176.652 176.094 -0.091 0.000 1.529 243 V CA 0.308 62.584 62.300 -0.039 0.000 1.048 243 V CB 0.384 32.188 31.823 -0.032 0.000 0.878 243 V HN 0.325 nan 8.190 nan 0.000 0.442 244 L N 3.872 125.035 121.223 -0.099 0.000 2.435 244 L HA 0.498 4.872 4.340 0.058 0.000 0.253 244 L C -2.460 174.243 176.870 -0.279 0.000 1.087 244 L CA -1.383 53.296 54.840 -0.268 0.000 0.950 244 L CB 1.635 43.565 42.059 -0.215 0.000 1.304 244 L HN 0.046 nan 8.230 nan 0.000 0.453 245 P HA 0.077 nan 4.420 nan 0.000 0.237 245 P C -0.176 177.051 177.300 -0.123 0.000 1.788 245 P CA -0.220 62.811 63.100 -0.114 0.000 1.061 245 P CB -0.306 31.345 31.700 -0.083 0.000 1.967 246 F N 1.139 121.089 119.950 -0.001 0.000 2.545 246 F HA 0.087 4.649 4.527 0.058 0.000 0.348 246 F C 1.384 177.191 175.800 0.011 0.000 1.163 246 F CA 0.730 58.733 58.000 0.006 0.000 1.331 246 F CB 0.469 39.479 39.000 0.018 0.000 1.138 246 F HN 0.205 nan 8.300 nan 0.000 0.602 247 E N 1.383 121.708 120.200 0.208 0.000 2.283 247 E HA 0.678 5.063 4.350 0.058 0.000 0.258 247 E C -1.238 175.430 176.600 0.115 0.000 0.893 247 E CA -0.638 55.835 56.400 0.122 0.000 0.798 247 E CB 1.734 31.473 29.700 0.066 0.000 1.242 247 E HN 0.654 nan 8.360 nan 0.000 0.414 248 A N 3.766 126.644 122.820 0.098 0.000 2.594 248 A HA 0.715 5.070 4.320 0.058 0.000 0.295 248 A C -2.807 174.816 177.584 0.064 0.000 1.071 248 A CA -1.497 50.589 52.037 0.081 0.000 0.685 248 A CB 1.433 20.487 19.000 0.091 0.000 1.285 248 A HN 0.324 nan 8.150 nan 0.000 0.405 249 P HA 0.298 nan 4.420 nan 0.000 0.272 249 P C -0.438 176.905 177.300 0.071 0.000 1.223 249 P CA -0.225 62.908 63.100 0.054 0.000 0.784 249 P CB 0.625 32.354 31.700 0.048 0.000 0.923 250 L N 3.118 124.390 121.223 0.081 0.000 2.418 250 L HA 0.261 4.636 4.340 0.058 0.000 0.274 250 L C 0.281 177.284 176.870 0.221 0.000 1.135 250 L CA 0.982 55.900 54.840 0.130 0.000 0.870 250 L CB -0.294 41.815 42.059 0.083 0.000 1.154 250 L HN 0.545 nan 8.230 nan 0.000 0.462 251 T N 1.876 116.537 114.554 0.179 0.000 2.916 251 T HA 0.556 4.940 4.350 0.058 0.000 0.292 251 T C -2.179 172.442 174.700 -0.131 0.000 1.055 251 T CA -1.758 60.346 62.100 0.006 0.000 1.009 251 T CB 1.641 70.484 68.868 -0.042 0.000 1.118 251 T HN 0.315 nan 8.240 nan 0.000 0.497 252 P HA 0.094 nan 4.420 nan 0.000 0.218 252 P C 0.533 177.657 177.300 -0.292 0.000 1.149 252 P CA 0.988 63.758 63.100 -0.550 0.000 0.817 252 P CB 0.199 31.519 31.700 -0.634 0.000 0.785 253 T N -3.803 110.553 114.554 -0.329 0.000 2.787 253 T HA 0.363 4.748 4.350 0.058 0.000 0.297 253 T C 0.129 174.536 174.700 -0.490 0.000 1.221 253 T CA -0.620 61.176 62.100 -0.506 0.000 1.006 253 T CB 0.147 68.833 68.868 -0.302 0.000 1.328 253 T HN -0.327 nan 8.240 nan 0.000 0.509 254 F N 1.258 121.012 119.950 -0.328 0.000 2.102 254 F HA 0.083 4.644 4.527 0.057 0.000 0.298 254 F C 2.748 178.457 175.800 -0.152 0.000 1.105 254 F CA 1.304 59.138 58.000 -0.278 0.000 1.239 254 F CB -0.867 37.951 39.000 -0.304 0.000 0.991 254 F HN 0.629 nan 8.300 nan 0.000 0.474 255 A N -0.162 122.695 122.820 0.060 0.000 2.125 255 A HA -0.148 4.207 4.320 0.058 0.000 0.219 255 A C 1.632 179.212 177.584 -0.007 0.000 1.156 255 A CA 1.598 53.647 52.037 0.020 0.000 0.671 255 A CB -0.771 18.232 19.000 0.004 0.000 0.794 255 A HN 0.286 nan 8.150 nan 0.000 0.459 256 D N 0.223 120.603 120.400 -0.034 0.000 2.350 256 D HA 0.017 4.692 4.640 0.058 0.000 0.216 256 D C 1.866 178.161 176.300 -0.008 0.000 0.968 256 D CA 1.066 55.044 54.000 -0.037 0.000 0.894 256 D CB -0.200 40.556 40.800 -0.073 0.000 0.909 256 D HN 0.483 nan 8.370 nan 0.000 0.520 257 A N -0.039 122.788 122.820 0.010 0.000 2.168 257 A HA 0.362 4.716 4.320 0.058 0.000 0.215 257 A C 1.662 179.262 177.584 0.027 0.000 1.152 257 A CA 1.448 53.504 52.037 0.030 0.000 0.716 257 A CB -0.177 18.854 19.000 0.051 0.000 0.794 257 A HN 0.326 nan 8.150 nan 0.000 0.465 258 G N 0.132 108.942 108.800 0.017 0.000 2.848 258 G HA2 -0.250 3.744 3.960 0.058 0.000 0.246 258 G HA3 -0.250 3.744 3.960 0.058 0.000 0.246 258 G C 0.082 174.992 174.900 0.016 0.000 1.374 258 G CA 0.090 45.199 45.100 0.015 0.000 0.982 258 G HN 1.159 nan 8.290 nan 0.000 0.563 259 E N 1.336 121.548 120.200 0.020 0.000 2.390 259 E HA 0.518 4.903 4.350 0.058 0.000 0.261 259 E C 0.444 177.057 176.600 0.022 0.000 1.076 259 E CA -0.686 55.726 56.400 0.019 0.000 0.905 259 E CB 0.996 30.708 29.700 0.021 0.000 0.984 259 E HN 0.582 nan 8.360 nan 0.000 0.427 260 I N 2.139 122.719 120.570 0.016 0.000 2.845 260 I HA -0.043 4.162 4.170 0.058 0.000 0.296 260 I C 1.517 177.651 176.117 0.028 0.000 1.216 260 I CA 1.969 63.277 61.300 0.014 0.000 1.438 260 I CB 0.082 38.085 38.000 0.005 0.000 1.342 260 I HN 1.017 nan 8.210 nan 0.000 0.577 261 G N 3.853 112.672 108.800 0.032 0.000 2.241 261 G HA2 -0.262 3.733 3.960 0.058 0.000 0.244 261 G HA3 -0.262 3.733 3.960 0.058 0.000 0.244 261 G C 0.302 175.247 174.900 0.075 0.000 0.998 261 G CA -0.320 44.812 45.100 0.055 0.000 0.621 261 G HN 0.572 nan 8.290 nan 0.000 0.519 262 N N 0.998 119.737 118.700 0.065 0.000 2.508 262 N HA 0.376 5.150 4.740 0.058 0.000 0.264 262 N C 0.768 176.330 175.510 0.087 0.000 1.216 262 N CA -0.405 52.691 53.050 0.076 0.000 0.943 262 N CB 0.373 38.896 38.487 0.060 0.000 1.113 262 N HN 0.156 nan 8.380 nan 0.000 0.447 263 I N 1.453 122.086 120.570 0.105 0.000 2.598 263 I HA 0.047 4.252 4.170 0.058 0.000 0.284 263 I C 0.602 176.774 176.117 0.092 0.000 1.140 263 I CA -0.305 61.055 61.300 0.099 0.000 1.420 263 I CB -0.889 37.198 38.000 0.146 0.000 1.387 263 I HN 0.393 nan 8.210 nan 0.000 0.553 264 A N 8.402 131.286 122.820 0.108 0.000 2.331 264 A HA 0.777 5.132 4.320 0.058 0.000 0.320 264 A C -0.363 177.347 177.584 0.210 0.000 1.138 264 A CA -0.567 51.550 52.037 0.132 0.000 0.790 264 A CB 0.832 19.891 19.000 0.099 0.000 1.206 264 A HN 0.612 nan 8.150 nan 0.000 0.470 265 I N 3.191 123.864 120.570 0.171 0.000 2.378 265 I HA 0.573 4.778 4.170 0.058 0.000 0.291 265 I C -0.572 175.656 176.117 0.185 0.000 0.992 265 I CA -0.570 60.812 61.300 0.137 0.000 1.154 265 I CB 1.194 39.226 38.000 0.053 0.000 1.315 265 I HN 0.835 nan 8.210 nan 0.000 0.448 266 Y N 4.043 124.317 120.300 -0.045 0.000 2.689 266 Y HA 0.665 5.249 4.550 0.058 0.000 0.333 266 Y C -1.830 174.037 175.900 -0.056 0.000 1.208 266 Y CA -1.477 56.590 58.100 -0.056 0.000 1.055 266 Y CB 1.081 39.410 38.460 -0.219 0.000 1.304 266 Y HN 0.224 nan 8.280 nan 0.000 0.455 267 L N 3.945 125.183 121.223 0.024 0.000 2.257 267 L HA 0.327 4.701 4.340 0.058 0.000 0.290 267 L C -0.200 176.654 176.870 -0.028 0.000 1.044 267 L CA -0.701 54.062 54.840 -0.128 0.000 0.810 267 L CB 0.630 42.626 42.059 -0.105 0.000 1.193 267 L HN 0.796 nan 8.230 nan 0.000 0.425 268 N N 1.143 119.721 118.700 -0.204 0.000 2.288 268 N HA -0.072 4.703 4.740 0.058 0.000 0.237 268 N C 1.002 176.479 175.510 -0.055 0.000 1.311 268 N CA 0.147 53.179 53.050 -0.029 0.000 0.909 268 N CB 0.402 38.690 38.487 -0.333 0.000 1.167 268 N HN 0.527 nan 8.380 nan 0.000 0.476 269 S N -1.489 114.230 115.700 0.031 0.000 2.555 269 S HA 0.011 4.515 4.470 0.058 0.000 0.230 269 S C 0.981 175.599 174.600 0.030 0.000 0.978 269 S CA 0.028 58.265 58.200 0.063 0.000 0.934 269 S CB -0.220 63.074 63.200 0.156 0.000 0.766 269 S HN 0.520 nan 8.310 nan 0.000 0.533 270 R N 0.638 121.087 120.500 -0.085 0.000 2.312 270 R HA 0.339 4.714 4.340 0.058 0.000 0.205 270 R C 1.565 177.858 176.300 -0.012 0.000 0.904 270 R CA 0.512 56.610 56.100 -0.003 0.000 1.052 270 R CB -0.835 29.427 30.300 -0.063 0.000 1.014 270 R HN 0.617 nan 8.270 nan 0.000 0.503 271 G N 0.391 109.078 108.800 -0.188 0.000 2.134 271 G HA2 -0.259 3.736 3.960 0.058 0.000 0.209 271 G HA3 -0.259 3.736 3.960 0.058 0.000 0.209 271 G C -0.552 173.883 174.900 -0.774 0.000 0.993 271 G CA -0.383 44.429 45.100 -0.480 0.000 0.669 271 G HN 0.275 nan 8.290 nan 0.000 0.519 272 Y N -0.933 119.107 120.300 -0.433 0.000 2.409 272 Y HA 0.638 5.222 4.550 0.057 0.000 0.339 272 Y C 0.611 176.272 175.900 -0.399 0.000 1.033 272 Y CA -1.161 56.709 58.100 -0.382 0.000 1.094 272 Y CB 1.646 39.909 38.460 -0.329 0.000 1.210 272 Y HN 0.230 nan 8.280 nan 0.000 0.456 273 L N 2.885 124.015 121.223 -0.155 0.000 2.559 273 L HA 0.202 4.577 4.340 0.058 0.000 0.274 273 L C -0.410 176.316 176.870 -0.240 0.000 1.205 273 L CA 1.123 55.840 54.840 -0.205 0.000 0.907 273 L CB -0.238 41.747 42.059 -0.122 0.000 1.153 273 L HN 0.620 nan 8.230 nan 0.000 0.490 274 S N 5.281 120.706 115.700 -0.457 0.000 2.661 274 S HA 0.717 5.222 4.470 0.058 0.000 0.285 274 S C -1.009 173.339 174.600 -0.420 0.000 1.138 274 S CA -0.623 57.310 58.200 -0.445 0.000 0.855 274 S CB 1.797 64.619 63.200 -0.629 0.000 1.136 274 S HN 0.708 nan 8.310 nan 0.000 0.484 275 I N 0.457 120.959 120.570 -0.113 0.000 2.802 275 I HA 0.834 5.039 4.170 0.058 0.000 0.298 275 I C -1.178 175.051 176.117 0.187 0.000 1.176 275 I CA -0.455 60.856 61.300 0.019 0.000 1.025 275 I CB 1.699 39.605 38.000 -0.156 0.000 1.243 275 I HN 0.896 nan 8.210 nan 0.000 0.424 276 A N 6.093 129.052 122.820 0.232 0.000 2.536 276 A HA 0.754 5.109 4.320 0.058 0.000 0.293 276 A C -1.529 176.128 177.584 0.123 0.000 1.119 276 A CA -0.797 51.373 52.037 0.221 0.000 0.654 276 A CB 1.583 20.861 19.000 0.463 0.000 1.291 276 A HN 0.696 nan 8.150 nan 0.000 0.439 277 R N 0.246 120.796 120.500 0.083 0.000 2.732 277 R HA 0.423 4.798 4.340 0.058 0.000 0.278 277 R C -0.648 175.675 176.300 0.039 0.000 0.976 277 R CA -0.910 55.230 56.100 0.067 0.000 0.963 277 R CB 1.170 31.505 30.300 0.059 0.000 1.150 277 R HN 0.711 nan 8.270 nan 0.000 0.478 278 N N 1.413 120.141 118.700 0.046 0.000 2.427 278 N HA 0.035 4.810 4.740 0.058 0.000 0.269 278 N C -0.154 175.326 175.510 -0.050 0.000 1.235 278 N CA 0.819 53.878 53.050 0.014 0.000 0.934 278 N CB 0.562 39.071 38.487 0.036 0.000 1.121 278 N HN 0.761 nan 8.380 nan 0.000 0.480 279 A N 1.877 124.609 122.820 -0.147 0.000 2.704 279 A HA 0.065 4.420 4.320 0.058 0.000 0.299 279 A C 0.227 177.767 177.584 -0.074 0.000 1.507 279 A CA 1.329 53.282 52.037 -0.140 0.000 0.776 279 A CB -1.944 17.000 19.000 -0.094 0.000 1.027 279 A HN 1.214 nan 8.150 nan 0.000 0.475 280 A N -1.125 121.653 122.820 -0.069 0.000 2.610 280 A HA 0.834 5.188 4.320 0.058 0.000 0.291 280 A C -0.015 177.547 177.584 -0.036 0.000 1.086 280 A CA 0.462 52.484 52.037 -0.024 0.000 0.677 280 A CB 0.512 19.516 19.000 0.007 0.000 1.278 280 A HN 1.631 nan 8.150 nan 0.000 0.414 281 S N -0.123 115.565 115.700 -0.020 0.000 2.489 281 S HA 0.394 4.899 4.470 0.058 0.000 0.277 281 S C 0.813 175.382 174.600 -0.051 0.000 1.230 281 S CA -0.470 57.682 58.200 -0.080 0.000 1.053 281 S CB 0.483 63.642 63.200 -0.069 0.000 0.955 281 S HN 1.147 nan 8.310 nan 0.000 0.488 282 L N 6.628 127.815 121.223 -0.059 0.000 2.084 282 L HA 0.327 4.702 4.340 0.058 0.000 0.202 282 L C 2.325 179.234 176.870 0.064 0.000 1.074 282 L CA 2.306 57.175 54.840 0.050 0.000 0.757 282 L CB -1.316 40.745 42.059 0.003 0.000 0.918 282 L HN 0.774 nan 8.230 nan 0.000 0.444 283 A N -1.417 121.335 122.820 -0.113 0.000 1.929 283 A HA -0.165 4.189 4.320 0.058 0.000 0.216 283 A C 2.096 179.672 177.584 -0.013 0.000 1.176 283 A CA 1.459 53.450 52.037 -0.076 0.000 0.628 283 A CB -0.908 17.973 19.000 -0.199 0.000 0.816 283 A HN 0.537 nan 8.150 nan 0.000 0.444 284 Y N 0.116 120.370 120.300 -0.076 0.000 2.114 284 Y HA -0.049 4.535 4.550 0.057 0.000 0.284 284 Y C -0.111 175.656 175.900 -0.221 0.000 1.143 284 Y CA 1.177 59.174 58.100 -0.172 0.000 1.135 284 Y CB -2.130 36.246 38.460 -0.139 0.000 0.980 284 Y HN 0.289 nan 8.280 nan 0.000 0.499 285 P HA -0.136 nan 4.420 nan 0.000 0.218 285 P C 0.627 177.746 177.300 -0.303 0.000 1.149 285 P CA 1.689 64.582 63.100 -0.346 0.000 0.817 285 P CB -0.175 31.066 31.700 -0.765 0.000 0.785 286 Y N -3.653 116.781 120.300 0.223 0.000 2.458 286 Y HA 0.228 4.813 4.550 0.057 0.000 0.256 286 Y C 0.302 176.380 175.900 0.296 0.000 1.159 286 Y CA -0.536 57.701 58.100 0.227 0.000 1.261 286 Y CB -1.384 37.179 38.460 0.172 0.000 1.119 286 Y HN -0.006 nan 8.280 nan 0.000 0.524 287 H N -0.557 118.614 119.070 0.168 0.000 2.756 287 H HA -0.149 4.442 4.556 0.058 0.000 0.315 287 H C -0.437 174.980 175.328 0.147 0.000 1.210 287 H CA -0.076 56.058 56.048 0.144 0.000 1.150 287 H CB -1.952 27.873 29.762 0.106 0.000 1.463 287 H HN 0.249 nan 8.280 nan 0.000 0.427 288 L N 0.148 121.502 121.223 0.219 0.000 2.417 288 L HA 0.332 4.706 4.340 0.058 0.000 0.268 288 L C 0.776 177.714 176.870 0.113 0.000 1.158 288 L CA 0.046 54.985 54.840 0.164 0.000 0.819 288 L CB 0.705 42.855 42.059 0.151 0.000 1.112 288 L HN 0.073 nan 8.230 nan 0.000 0.458 289 K N 1.577 122.034 120.400 0.094 0.000 2.477 289 K HA 0.263 4.618 4.320 0.058 0.000 0.255 289 K C -0.897 175.733 176.600 0.049 0.000 0.952 289 K CA -0.861 55.471 56.287 0.075 0.000 0.826 289 K CB 2.134 34.684 32.500 0.084 0.000 1.331 289 K HN 0.537 nan 8.250 nan 0.000 0.437 290 E N 0.013 120.234 120.200 0.035 0.000 2.502 290 E HA 0.095 4.479 4.350 0.058 0.000 0.261 290 E C 0.602 177.216 176.600 0.024 0.000 0.974 290 E CA 1.500 57.913 56.400 0.021 0.000 0.936 290 E CB 0.098 29.806 29.700 0.013 0.000 0.926 290 E HN 0.741 nan 8.360 nan 0.000 0.459 291 G N 3.656 112.467 108.800 0.018 0.000 2.213 291 G HA2 -0.295 3.700 3.960 0.058 0.000 0.236 291 G HA3 -0.295 3.700 3.960 0.058 0.000 0.236 291 G C 0.366 175.282 174.900 0.027 0.000 0.991 291 G CA 0.165 45.275 45.100 0.016 0.000 0.629 291 G HN 0.544 nan 8.290 nan 0.000 0.517 292 M N 2.401 122.024 119.600 0.038 0.000 2.252 292 M HA 0.357 4.872 4.480 0.058 0.000 0.333 292 M C 1.503 177.828 176.300 0.043 0.000 1.111 292 M CA 0.627 55.955 55.300 0.046 0.000 1.140 292 M CB 0.580 33.217 32.600 0.063 0.000 1.538 292 M HN 0.598 nan 8.290 nan 0.000 0.448 293 S N 1.721 117.446 115.700 0.042 0.000 2.573 293 S HA 0.536 5.041 4.470 0.058 0.000 0.277 293 S C -0.314 174.316 174.600 0.050 0.000 1.346 293 S CA -0.774 57.450 58.200 0.040 0.000 1.034 293 S CB 0.713 63.934 63.200 0.035 0.000 0.879 293 S HN 0.786 nan 8.310 nan 0.000 0.528 294 A N 2.185 125.031 122.820 0.044 0.000 2.442 294 A HA 0.689 5.043 4.320 0.058 0.000 0.284 294 A C -0.323 177.285 177.584 0.040 0.000 1.058 294 A CA -0.805 51.261 52.037 0.049 0.000 0.738 294 A CB 1.164 20.190 19.000 0.044 0.000 1.242 294 A HN 0.876 nan 8.150 nan 0.000 0.421 295 R N 2.214 122.740 120.500 0.044 0.000 2.686 295 R HA 0.777 5.152 4.340 0.058 0.000 0.286 295 R C -1.999 174.322 176.300 0.034 0.000 0.969 295 R CA -0.384 55.736 56.100 0.033 0.000 0.898 295 R CB 2.126 32.444 30.300 0.030 0.000 1.183 295 R HN 0.633 nan 8.270 nan 0.000 0.456 296 V N 3.389 123.316 119.914 0.021 0.000 2.962 296 V HA 0.628 4.783 4.120 0.058 0.000 0.313 296 V C -1.470 174.628 176.094 0.008 0.000 1.099 296 V CA -0.237 62.073 62.300 0.016 0.000 0.971 296 V CB 2.182 34.006 31.823 0.002 0.000 1.028 296 V HN 1.031 nan 8.190 nan 0.000 0.430 297 E N 3.928 124.133 120.200 0.008 0.000 2.403 297 E HA 0.708 5.093 4.350 0.058 0.000 0.280 297 E C -1.166 175.436 176.600 0.003 0.000 1.101 297 E CA -0.777 55.624 56.400 0.002 0.000 0.856 297 E CB 1.608 31.311 29.700 0.005 0.000 1.303 297 E HN 0.919 nan 8.360 nan 0.000 0.441 298 A N 0.000 122.819 122.820 -0.002 0.000 2.254 298 A HA 0.000 4.355 4.320 0.058 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486