REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c4u_1_E 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 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 P HA 0.295 nan 4.420 nan 0.000 0.276 9 P C -0.303 176.982 177.300 -0.025 0.000 1.230 9 P CA -0.072 63.013 63.100 -0.024 0.000 0.776 9 P CB 0.943 32.621 31.700 -0.037 0.000 0.888 10 I N 3.240 123.787 120.570 -0.038 0.000 2.465 10 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 10 I C -0.121 175.911 176.117 -0.142 0.000 1.014 10 I CA -0.862 60.414 61.300 -0.039 0.000 1.093 10 I CB 1.744 39.782 38.000 0.064 0.000 1.267 10 I HN 0.155 nan 8.210 nan 0.000 0.431 11 I N 5.181 125.661 120.570 -0.151 0.000 2.362 11 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 11 I C 0.236 176.263 176.117 -0.150 0.000 0.994 11 I CA -0.474 60.696 61.300 -0.217 0.000 1.158 11 I CB 1.815 39.678 38.000 -0.228 0.000 1.315 11 I HN 0.585 nan 8.210 nan 0.000 0.451 12 A N 6.700 129.357 122.820 -0.271 0.000 2.290 12 A HA 0.674 4.994 4.320 -0.000 0.000 0.310 12 A C -1.085 176.579 177.584 0.133 0.000 1.202 12 A CA -0.214 51.771 52.037 -0.086 0.000 0.837 12 A CB 0.587 19.384 19.000 -0.340 0.000 1.139 12 A HN 0.530 nan 8.150 nan 0.000 0.509 13 F N 3.687 123.649 119.950 0.020 0.000 2.493 13 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 13 F C -0.546 175.255 175.800 0.001 0.000 1.126 13 F CA -1.645 56.389 58.000 0.057 0.000 0.937 13 F CB 1.787 40.861 39.000 0.124 0.000 1.146 13 F HN 0.507 nan 8.300 nan 0.000 0.442 14 M N 5.796 125.409 119.600 0.022 0.000 2.395 14 M HA 0.553 5.032 4.480 -0.000 0.000 0.307 14 M C -1.211 174.931 176.300 -0.264 0.000 1.091 14 M CA -0.051 55.108 55.300 -0.235 0.000 0.919 14 M CB 1.875 34.484 32.600 0.016 0.000 1.662 14 M HN 0.804 nan 8.290 nan 0.000 0.440 15 S N 2.175 117.694 115.700 -0.302 0.000 2.643 15 S HA 0.488 4.958 4.470 -0.000 0.000 0.270 15 S C -0.630 173.969 174.600 -0.001 0.000 1.166 15 S CA -0.575 57.583 58.200 -0.069 0.000 0.815 15 S CB 1.557 64.712 63.200 -0.075 0.000 1.139 15 S HN 0.708 nan 8.310 nan 0.000 0.472 16 D N 0.382 120.799 120.400 0.029 0.000 2.395 16 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 16 D C 1.167 177.453 176.300 -0.024 0.000 1.146 16 D CA -0.260 53.726 54.000 -0.023 0.000 0.830 16 D CB -0.475 40.273 40.800 -0.088 0.000 0.958 16 D HN 0.483 nan 8.370 nan 0.000 0.501 17 L N 0.145 121.386 121.223 0.030 0.000 2.465 17 L HA 0.184 4.524 4.340 -0.000 0.000 0.224 17 L C 1.318 178.162 176.870 -0.043 0.000 1.145 17 L CA 0.635 55.478 54.840 0.004 0.000 0.834 17 L CB -0.652 41.441 42.059 0.056 0.000 0.944 17 L HN 0.348 nan 8.230 nan 0.000 0.451 18 G N -0.072 108.710 108.800 -0.029 0.000 2.781 18 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.683 18 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.683 18 G C 0.324 175.193 174.900 -0.051 0.000 1.390 18 G CA -0.164 44.910 45.100 -0.042 0.000 0.850 18 G HN 0.205 nan 8.290 nan 0.000 0.557 19 T N -3.507 111.020 114.554 -0.044 0.000 3.129 19 T HA 0.429 4.778 4.350 -0.000 0.000 0.267 19 T C 1.592 176.266 174.700 -0.043 0.000 1.018 19 T CA 1.318 63.389 62.100 -0.047 0.000 0.903 19 T CB 0.275 69.129 68.868 -0.022 0.000 1.067 19 T HN 1.858 nan 8.240 nan 0.000 0.549 20 T N -0.929 113.599 114.554 -0.044 0.000 3.085 20 T HA 0.343 4.693 4.350 -0.000 0.000 0.264 20 T C 0.001 174.682 174.700 -0.032 0.000 1.019 20 T CA -0.051 62.027 62.100 -0.037 0.000 0.910 20 T CB -0.052 68.792 68.868 -0.039 0.000 1.059 20 T HN 0.565 nan 8.240 nan 0.000 0.542 21 D N 0.152 120.532 120.400 -0.033 0.000 2.958 21 D HA 0.254 4.894 4.640 -0.000 0.000 0.306 21 D C -0.165 176.130 176.300 -0.008 0.000 1.226 21 D CA -0.446 53.541 54.000 -0.023 0.000 1.032 21 D CB 0.077 40.857 40.800 -0.033 0.000 1.400 21 D HN 0.014 nan 8.370 nan 0.000 0.587 22 D N -1.009 119.398 120.400 0.011 0.000 2.340 22 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 22 D C 0.740 177.093 176.300 0.088 0.000 1.081 22 D CA -0.051 53.973 54.000 0.041 0.000 0.842 22 D CB -0.029 40.799 40.800 0.046 0.000 0.934 22 D HN 0.183 nan 8.370 nan 0.000 0.511 23 S N 0.434 116.184 115.700 0.084 0.000 2.343 23 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 23 S C 2.268 177.041 174.600 0.289 0.000 1.033 23 S CA 1.117 59.446 58.200 0.215 0.000 1.014 23 S CB -0.502 62.738 63.200 0.067 0.000 0.915 23 S HN 0.199 nan 8.310 nan 0.000 0.435 24 V N 2.553 122.547 119.914 0.133 0.000 2.324 24 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 24 V C 2.731 178.921 176.094 0.160 0.000 1.060 24 V CA 1.785 64.149 62.300 0.107 0.000 1.042 24 V CB -1.428 30.248 31.823 -0.246 0.000 0.650 24 V HN 0.572 nan 8.190 nan 0.000 0.450 25 A N -0.859 122.024 122.820 0.105 0.000 1.978 25 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 25 A C 2.196 179.848 177.584 0.113 0.000 1.170 25 A CA 2.039 54.140 52.037 0.107 0.000 0.636 25 A CB -0.443 18.602 19.000 0.076 0.000 0.810 25 A HN 0.672 nan 8.150 nan 0.000 0.448 26 Q N -0.996 118.881 119.800 0.129 0.000 2.046 26 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 26 Q C 2.369 178.386 176.000 0.030 0.000 0.975 26 Q CA 1.582 57.442 55.803 0.095 0.000 0.836 26 Q CB -0.482 28.346 28.738 0.150 0.000 0.896 26 Q HN 0.764 nan 8.270 nan 0.000 0.428 27 C N 1.220 120.542 119.300 0.037 0.000 2.393 27 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 27 C C 2.500 177.436 174.990 -0.091 0.000 1.215 27 C CA 0.907 59.889 59.018 -0.060 0.000 1.743 27 C CB -0.793 26.977 27.740 0.049 0.000 2.044 27 C HN 0.477 nan 8.230 nan 0.000 0.464 28 K N 0.437 120.842 120.400 0.008 0.000 2.032 28 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 28 K C 2.285 178.921 176.600 0.060 0.000 1.048 28 K CA 1.751 58.038 56.287 -0.000 0.000 0.927 28 K CB -0.663 31.934 32.500 0.161 0.000 0.712 28 K HN 0.613 nan 8.250 nan 0.000 0.441 29 G N 1.517 110.384 108.800 0.112 0.000 2.469 29 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 29 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 29 G C 1.495 176.427 174.900 0.054 0.000 1.150 29 G CA 0.833 46.008 45.100 0.125 0.000 0.763 29 G HN 0.115 nan 8.290 nan 0.000 0.561 30 L N -0.318 120.889 121.223 -0.026 0.000 2.046 30 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 30 L C 3.134 179.924 176.870 -0.132 0.000 1.077 30 L CA 1.049 55.842 54.840 -0.079 0.000 0.747 30 L CB -0.346 41.648 42.059 -0.110 0.000 0.896 30 L HN 0.232 nan 8.230 nan 0.000 0.432 31 M N -1.444 118.035 119.600 -0.201 0.000 2.082 31 M HA -0.271 4.209 4.480 -0.000 0.000 0.258 31 M C 2.292 178.414 176.300 -0.296 0.000 1.069 31 M CA 2.071 57.180 55.300 -0.318 0.000 1.102 31 M CB -0.562 31.758 32.600 -0.467 0.000 1.336 31 M HN 0.142 nan 8.290 nan 0.000 0.404 32 Y N -0.310 119.936 120.300 -0.090 0.000 2.373 32 Y HA -0.076 4.473 4.550 -0.000 0.000 0.293 32 Y C 2.706 178.562 175.900 -0.074 0.000 1.129 32 Y CA 1.061 59.120 58.100 -0.069 0.000 1.226 32 Y CB -0.608 37.826 38.460 -0.043 0.000 1.000 32 Y HN 0.216 nan 8.280 nan 0.000 0.549 33 S N -0.235 115.492 115.700 0.044 0.000 2.406 33 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 33 S C 1.940 176.501 174.600 -0.065 0.000 1.020 33 S CA 1.130 59.327 58.200 -0.006 0.000 0.965 33 S CB -0.238 62.950 63.200 -0.020 0.000 0.798 33 S HN 0.363 nan 8.310 nan 0.000 0.488 34 I N -0.221 120.267 120.570 -0.138 0.000 2.429 34 I HA 0.041 4.211 4.170 -0.000 0.000 0.247 34 I C 0.915 176.918 176.117 -0.190 0.000 1.099 34 I CA 0.563 61.715 61.300 -0.247 0.000 1.422 34 I CB 0.203 37.935 38.000 -0.447 0.000 1.112 34 I HN 0.246 nan 8.210 nan 0.000 0.430 35 C N 2.799 122.007 119.300 -0.154 0.000 2.409 35 C HA 0.401 4.860 4.460 -0.000 0.000 0.297 35 C C -1.391 173.584 174.990 -0.025 0.000 1.083 35 C CA -1.749 57.210 59.018 -0.099 0.000 1.515 35 C CB -0.167 27.496 27.740 -0.128 0.000 1.869 35 C HN 0.142 nan 8.230 nan 0.000 0.413 36 P HA -0.027 nan 4.420 nan 0.000 0.219 36 P C 0.851 178.214 177.300 0.104 0.000 1.150 36 P CA 1.387 64.532 63.100 0.076 0.000 0.814 36 P CB 0.168 31.890 31.700 0.036 0.000 0.787 37 D N -0.842 119.591 120.400 0.054 0.000 2.349 37 D HA 0.021 4.660 4.640 -0.000 0.000 0.224 37 D C 0.384 176.722 176.300 0.064 0.000 1.029 37 D CA 0.141 54.173 54.000 0.054 0.000 0.879 37 D CB -0.044 40.770 40.800 0.024 0.000 0.906 37 D HN 0.006 nan 8.370 nan 0.000 0.528 38 V N 0.749 120.698 119.914 0.059 0.000 2.775 38 V HA 0.097 4.217 4.120 -0.000 0.000 0.299 38 V C 0.172 176.310 176.094 0.073 0.000 1.062 38 V CA 0.215 62.514 62.300 -0.003 0.000 1.063 38 V CB 1.604 33.344 31.823 -0.139 0.000 0.994 38 V HN -0.013 nan 8.190 nan 0.000 0.483 39 T N 5.861 120.439 114.554 0.040 0.000 2.771 39 T HA 0.505 4.855 4.350 -0.000 0.000 0.281 39 T C -0.518 174.192 174.700 0.016 0.000 0.982 39 T CA -0.282 61.874 62.100 0.094 0.000 0.978 39 T CB 1.276 70.202 68.868 0.097 0.000 0.930 39 T HN 0.477 nan 8.240 nan 0.000 0.447 40 V N 4.261 124.194 119.914 0.032 0.000 2.398 40 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 40 V C -0.106 176.072 176.094 0.140 0.000 1.026 40 V CA -0.751 61.552 62.300 0.005 0.000 0.868 40 V CB 1.580 33.338 31.823 -0.108 0.000 0.982 40 V HN 0.678 nan 8.190 nan 0.000 0.443 41 V N 3.918 123.933 119.914 0.169 0.000 2.409 41 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 41 V C -0.208 176.037 176.094 0.252 0.000 1.020 41 V CA -0.807 61.630 62.300 0.227 0.000 0.848 41 V CB 1.721 33.739 31.823 0.324 0.000 0.990 41 V HN 0.814 nan 8.190 nan 0.000 0.430 42 D N 3.314 123.856 120.400 0.238 0.000 2.390 42 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 42 D C 0.701 177.059 176.300 0.097 0.000 1.144 42 D CA 0.016 54.137 54.000 0.201 0.000 0.880 42 D CB 2.631 43.572 40.800 0.235 0.000 1.182 42 D HN 0.231 nan 8.370 nan 0.000 0.451 43 V N 1.665 121.565 119.914 -0.024 0.000 2.365 43 V HA 0.021 4.141 4.120 -0.000 0.000 0.232 43 V C 0.873 176.856 176.094 -0.184 0.000 1.065 43 V CA 0.846 63.125 62.300 -0.036 0.000 1.054 43 V CB -0.031 31.800 31.823 0.014 0.000 0.685 43 V HN 0.895 nan 8.190 nan 0.000 0.480 44 C N -1.710 117.360 119.300 -0.385 0.000 3.311 44 C HA 0.593 5.053 4.460 -0.000 0.000 0.325 44 C C -0.037 174.569 174.990 -0.640 0.000 1.352 44 C CA -0.649 58.118 59.018 -0.418 0.000 1.308 44 C CB 0.954 28.471 27.740 -0.371 0.000 1.619 44 C HN 0.602 nan 8.230 nan 0.000 0.469 45 H N 0.412 119.394 119.070 -0.146 0.000 2.885 45 H HA 0.216 4.772 4.556 -0.000 0.000 0.254 45 H C 1.089 176.350 175.328 -0.112 0.000 1.185 45 H CA 0.827 56.787 56.048 -0.148 0.000 1.029 45 H CB 0.639 30.305 29.762 -0.159 0.000 1.743 45 H HN 0.861 nan 8.280 nan 0.000 0.632 46 S N 0.197 115.873 115.700 -0.041 0.000 2.663 46 S HA 0.115 4.585 4.470 -0.000 0.000 0.243 46 S C 0.888 175.472 174.600 -0.028 0.000 1.009 46 S CA -0.698 57.473 58.200 -0.048 0.000 0.988 46 S CB -0.282 62.874 63.200 -0.075 0.000 0.896 46 S HN 0.281 nan 8.310 nan 0.000 0.502 47 M N 0.988 120.605 119.600 0.029 0.000 2.252 47 M HA 0.251 4.731 4.480 -0.000 0.000 0.321 47 M C -0.288 175.991 176.300 -0.034 0.000 1.070 47 M CA 0.265 55.621 55.300 0.094 0.000 1.143 47 M CB -0.618 32.075 32.600 0.155 0.000 1.498 47 M HN -0.079 nan 8.290 nan 0.000 0.445 48 T N 4.325 118.854 114.554 -0.041 0.000 2.792 48 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 48 T C -2.128 172.442 174.700 -0.217 0.000 0.970 48 T CA -0.530 61.501 62.100 -0.115 0.000 1.187 48 T CB -0.552 68.280 68.868 -0.060 0.000 0.915 48 T HN 0.533 nan 8.240 nan 0.000 0.529 49 P HA -0.126 nan 4.420 nan 0.000 0.266 49 P C 0.447 177.358 177.300 -0.648 0.000 1.193 49 P CA 0.070 62.676 63.100 -0.824 0.000 0.770 49 P CB 0.299 31.057 31.700 -1.570 0.000 0.836 50 W N -1.169 120.145 121.300 0.024 0.000 2.589 50 W HA -0.169 4.491 4.660 -0.000 0.000 0.272 50 W C -0.063 176.447 176.519 -0.015 0.000 1.060 50 W CA 0.520 57.873 57.345 0.013 0.000 0.533 50 W CB -2.505 26.962 29.460 0.013 0.000 2.084 50 W HN 0.366 nan 8.180 nan 0.000 1.371 51 D N 1.694 122.130 120.400 0.060 0.000 2.524 51 D HA 0.318 4.957 4.640 -0.000 0.000 0.222 51 D C 1.408 177.670 176.300 -0.064 0.000 1.142 51 D CA 0.596 54.590 54.000 -0.010 0.000 0.973 51 D CB 0.607 41.381 40.800 -0.044 0.000 1.025 51 D HN -0.016 nan 8.370 nan 0.000 0.519 52 V N 2.060 121.938 119.914 -0.061 0.000 2.407 52 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 52 V C 1.561 177.538 176.094 -0.195 0.000 1.055 52 V CA 1.430 63.696 62.300 -0.056 0.000 1.049 52 V CB -0.392 31.467 31.823 0.061 0.000 0.662 52 V HN 0.189 nan 8.190 nan 0.000 0.455 53 E N 0.668 120.586 120.200 -0.470 0.000 2.153 53 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 53 E C 2.198 178.607 176.600 -0.318 0.000 0.988 53 E CA 1.631 57.656 56.400 -0.626 0.000 0.811 53 E CB -0.282 28.985 29.700 -0.720 0.000 0.746 53 E HN 0.872 nan 8.360 nan 0.000 0.466 54 E N 0.010 120.047 120.200 -0.271 0.000 2.046 54 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 54 E C 2.204 178.512 176.600 -0.487 0.000 0.982 54 E CA 1.090 57.284 56.400 -0.343 0.000 0.800 54 E CB -0.260 29.298 29.700 -0.236 0.000 0.756 54 E HN 0.303 nan 8.360 nan 0.000 0.449 55 G N 0.907 109.561 108.800 -0.242 0.000 2.440 55 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 55 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 55 G C 1.675 176.534 174.900 -0.067 0.000 1.154 55 G CA 1.089 46.126 45.100 -0.105 0.000 0.767 55 G HN 0.423 nan 8.290 nan 0.000 0.552 56 A N 0.798 123.602 122.820 -0.028 0.000 1.927 56 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 56 A C 2.416 180.007 177.584 0.012 0.000 1.185 56 A CA 1.901 53.974 52.037 0.059 0.000 0.639 56 A CB -0.485 18.643 19.000 0.213 0.000 0.820 56 A HN 0.375 nan 8.150 nan 0.000 0.451 57 R N -1.998 118.429 120.500 -0.121 0.000 2.120 57 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 57 R C 1.487 177.823 176.300 0.059 0.000 1.123 57 R CA 1.563 57.612 56.100 -0.085 0.000 0.975 57 R CB -0.316 29.858 30.300 -0.211 0.000 0.866 57 R HN 0.704 nan 8.270 nan 0.000 0.446 58 Y N -0.195 120.168 120.300 0.104 0.000 2.511 58 Y HA 0.057 4.607 4.550 -0.000 0.000 0.279 58 Y C 1.823 177.784 175.900 0.101 0.000 1.157 58 Y CA -0.026 58.134 58.100 0.099 0.000 1.300 58 Y CB -0.139 38.355 38.460 0.056 0.000 1.052 58 Y HN 0.139 nan 8.280 nan 0.000 0.529 59 I N -5.433 115.272 120.570 0.226 0.000 4.323 59 I HA 0.164 4.334 4.170 -0.000 0.000 0.328 59 I C 1.621 177.830 176.117 0.154 0.000 1.310 59 I CA 0.276 61.686 61.300 0.183 0.000 1.186 59 I CB -0.274 37.867 38.000 0.236 0.000 1.130 59 I HN -0.154 nan 8.210 nan 0.000 0.411 60 V N 2.000 122.004 119.914 0.149 0.000 2.515 60 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 60 V C 1.808 178.050 176.094 0.248 0.000 1.058 60 V CA 2.684 65.075 62.300 0.152 0.000 1.064 60 V CB -0.374 31.507 31.823 0.098 0.000 0.675 60 V HN 0.529 nan 8.190 nan 0.000 0.461 61 D N -1.306 119.237 120.400 0.238 0.000 2.349 61 D HA 0.084 4.724 4.640 -0.000 0.000 0.214 61 D C 1.927 178.447 176.300 0.367 0.000 1.063 61 D CA 0.211 54.395 54.000 0.306 0.000 0.847 61 D CB -0.009 40.993 40.800 0.336 0.000 0.933 61 D HN 0.444 nan 8.370 nan 0.000 0.513 62 L N 0.858 122.205 121.223 0.208 0.000 2.013 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 62 L C -0.450 176.539 176.870 0.198 0.000 1.073 62 L CA 1.489 56.443 54.840 0.190 0.000 0.753 62 L CB -1.806 40.068 42.059 -0.308 0.000 0.890 62 L HN 0.105 nan 8.230 nan 0.000 0.432 63 P HA -0.228 nan 4.420 nan 0.000 0.215 63 P C 1.341 178.521 177.300 -0.199 0.000 1.163 63 P CA 1.683 64.502 63.100 -0.468 0.000 0.894 63 P CB -0.233 31.044 31.700 -0.706 0.000 0.791 64 R N -1.064 119.392 120.500 -0.073 0.000 2.159 64 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 64 R C 1.778 178.095 176.300 0.028 0.000 1.131 64 R CA 1.557 57.663 56.100 0.010 0.000 0.982 64 R CB -1.599 28.654 30.300 -0.079 0.000 0.868 64 R HN 0.158 nan 8.270 nan 0.000 0.453 65 F N 0.376 120.509 119.950 0.305 0.000 2.502 65 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 65 F C 0.613 176.496 175.800 0.137 0.000 1.111 65 F CA 0.324 58.454 58.000 0.218 0.000 1.445 65 F CB -0.096 38.991 39.000 0.145 0.000 1.081 65 F HN -0.153 nan 8.300 nan 0.000 0.558 66 F N 0.054 120.226 119.950 0.371 0.000 2.432 66 F HA 0.430 4.956 4.527 -0.000 0.000 0.329 66 F C -2.022 173.999 175.800 0.369 0.000 1.076 66 F CA -2.973 55.232 58.000 0.343 0.000 1.018 66 F CB 0.484 39.681 39.000 0.329 0.000 1.201 66 F HN -0.408 nan 8.300 nan 0.000 0.489 67 P HA 0.012 nan 4.420 nan 0.000 0.266 67 P C -0.950 176.507 177.300 0.262 0.000 1.195 67 P CA -0.058 63.194 63.100 0.254 0.000 0.768 67 P CB 0.363 32.143 31.700 0.133 0.000 0.838 68 E N 1.471 121.724 120.200 0.089 0.000 2.502 68 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 68 E C 1.216 177.711 176.600 -0.176 0.000 0.974 68 E CA 1.207 57.491 56.400 -0.193 0.000 0.936 68 E CB -0.286 29.313 29.700 -0.169 0.000 0.926 68 E HN 0.792 nan 8.360 nan 0.000 0.459 69 G N 2.757 111.371 108.800 -0.310 0.000 2.179 69 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 69 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 69 G C 0.355 175.192 174.900 -0.106 0.000 0.990 69 G CA -0.009 44.994 45.100 -0.162 0.000 0.646 69 G HN 0.522 nan 8.290 nan 0.000 0.517 70 T N 1.162 115.682 114.554 -0.057 0.000 2.901 70 T HA 0.457 4.806 4.350 -0.000 0.000 0.301 70 T C 0.505 175.006 174.700 -0.332 0.000 1.012 70 T CA 0.087 62.082 62.100 -0.175 0.000 1.135 70 T CB 2.236 70.975 68.868 -0.215 0.000 0.936 70 T HN 0.397 nan 8.240 nan 0.000 0.539 71 V N 4.493 124.162 119.914 -0.408 0.000 2.394 71 V HA 0.384 4.503 4.120 -0.000 0.000 0.282 71 V C -0.496 175.240 176.094 -0.596 0.000 1.031 71 V CA -0.665 61.428 62.300 -0.345 0.000 0.881 71 V CB 0.616 32.335 31.823 -0.173 0.000 0.982 71 V HN 0.731 nan 8.190 nan 0.000 0.451 72 F N 3.527 123.285 119.950 -0.321 0.000 2.361 72 F HA 0.630 5.157 4.527 -0.000 0.000 0.364 72 F C 0.653 176.350 175.800 -0.171 0.000 1.120 72 F CA -0.493 57.264 58.000 -0.405 0.000 1.102 72 F CB 1.209 39.656 39.000 -0.923 0.000 1.183 72 F HN 0.505 nan 8.300 nan 0.000 0.476 73 A N 2.789 125.666 122.820 0.096 0.000 2.366 73 A HA 0.601 4.921 4.320 -0.000 0.000 0.322 73 A C -0.032 177.762 177.584 0.350 0.000 1.397 73 A CA -0.451 51.687 52.037 0.170 0.000 0.984 73 A CB -0.267 18.742 19.000 0.014 0.000 1.149 73 A HN 0.688 nan 8.150 nan 0.000 0.540 74 T N -0.409 114.325 114.554 0.301 0.000 2.840 74 T HA 0.678 5.028 4.350 -0.000 0.000 0.287 74 T C -0.510 174.335 174.700 0.241 0.000 0.991 74 T CA -0.530 61.739 62.100 0.283 0.000 0.964 74 T CB 1.472 70.508 68.868 0.280 0.000 0.954 74 T HN 0.636 nan 8.240 nan 0.000 0.438 75 T N 1.699 116.393 114.554 0.233 0.000 2.971 75 T HA 0.633 4.982 4.350 -0.000 0.000 0.304 75 T C -1.298 173.504 174.700 0.170 0.000 1.038 75 T CA -0.374 61.852 62.100 0.211 0.000 1.007 75 T CB 1.899 70.969 68.868 0.337 0.000 1.055 75 T HN 0.929 nan 8.240 nan 0.000 0.451 76 T N 4.183 118.811 114.554 0.123 0.000 2.928 76 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 76 T C -1.666 173.134 174.700 0.167 0.000 1.000 76 T CA -0.374 61.813 62.100 0.145 0.000 0.989 76 T CB 0.804 69.719 68.868 0.079 0.000 1.005 76 T HN 0.637 nan 8.240 nan 0.000 0.442 77 Y N 6.320 126.756 120.300 0.228 0.000 2.960 77 Y HA 0.307 4.857 4.550 -0.000 0.000 0.343 77 Y C -1.658 174.395 175.900 0.255 0.000 1.106 77 Y CA -2.144 56.105 58.100 0.248 0.000 1.221 77 Y CB 1.286 39.921 38.460 0.292 0.000 1.232 77 Y HN 0.623 nan 8.280 nan 0.000 0.577 78 P HA -0.231 nan 4.420 nan 0.000 0.214 78 P C 1.027 178.461 177.300 0.224 0.000 1.163 78 P CA 1.608 64.912 63.100 0.341 0.000 0.889 78 P CB 0.289 32.134 31.700 0.241 0.000 0.790 79 A N -0.970 122.011 122.820 0.267 0.000 2.268 79 A HA 0.065 4.385 4.320 -0.000 0.000 0.221 79 A C 0.906 178.559 177.584 0.115 0.000 1.287 79 A CA 0.219 52.371 52.037 0.190 0.000 0.902 79 A CB -1.615 17.502 19.000 0.194 0.000 0.877 79 A HN 0.164 nan 8.150 nan 0.000 0.487 80 T N -0.500 114.079 114.554 0.040 0.000 2.908 80 T HA 0.365 4.715 4.350 -0.000 0.000 0.301 80 T C 1.491 175.792 174.700 -0.665 0.000 1.019 80 T CA 1.579 63.394 62.100 -0.476 0.000 1.152 80 T CB 0.035 68.743 68.868 -0.266 0.000 0.966 80 T HN 1.652 nan 8.240 nan 0.000 0.540 81 G N 3.270 111.244 108.800 -1.377 0.000 2.195 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 81 G C 0.483 175.219 174.900 -0.274 0.000 0.984 81 G CA 0.881 45.563 45.100 -0.697 0.000 0.633 81 G HN 1.290 nan 8.290 nan 0.000 0.525 82 T N -2.420 112.021 114.554 -0.188 0.000 2.865 82 T HA 0.548 4.897 4.350 -0.000 0.000 0.302 82 T C 1.904 176.678 174.700 0.123 0.000 1.078 82 T CA 1.419 63.520 62.100 0.002 0.000 0.942 82 T CB 0.596 69.480 68.868 0.027 0.000 1.387 82 T HN 0.831 nan 8.240 nan 0.000 0.557 83 T N -2.276 112.350 114.554 0.121 0.000 3.067 83 T HA 0.109 4.459 4.350 -0.000 0.000 0.261 83 T C 1.218 176.022 174.700 0.175 0.000 1.110 83 T CA 0.629 62.812 62.100 0.138 0.000 1.113 83 T CB -0.791 68.132 68.868 0.091 0.000 0.917 83 T HN 0.796 nan 8.240 nan 0.000 0.499 84 T N 2.803 117.479 114.554 0.204 0.000 2.905 84 T HA 0.166 4.516 4.350 -0.000 0.000 0.299 84 T C -0.135 174.745 174.700 0.299 0.000 1.024 84 T CA -0.191 62.050 62.100 0.234 0.000 1.151 84 T CB 0.014 69.039 68.868 0.261 0.000 0.987 84 T HN 0.187 nan 8.240 nan 0.000 0.535 85 R N 3.564 124.194 120.500 0.217 0.000 2.854 85 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 85 R C 0.167 176.580 176.300 0.189 0.000 0.996 85 R CA -0.749 55.462 56.100 0.184 0.000 0.961 85 R CB 1.802 32.162 30.300 0.101 0.000 1.182 85 R HN 0.690 nan 8.270 nan 0.000 0.479 86 S N 0.143 115.956 115.700 0.188 0.000 2.589 86 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 86 S C -0.164 174.494 174.600 0.096 0.000 1.342 86 S CA -0.565 57.723 58.200 0.147 0.000 1.005 86 S CB 0.998 64.296 63.200 0.162 0.000 0.909 86 S HN 0.383 nan 8.310 nan 0.000 0.555 87 V N 0.785 120.743 119.914 0.073 0.000 2.604 87 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 87 V C -0.617 175.526 176.094 0.082 0.000 1.043 87 V CA -0.664 61.671 62.300 0.058 0.000 0.888 87 V CB 1.244 33.065 31.823 -0.003 0.000 0.995 87 V HN 0.979 nan 8.190 nan 0.000 0.429 88 A N 6.247 129.137 122.820 0.118 0.000 2.330 88 A HA 0.871 5.191 4.320 -0.000 0.000 0.313 88 A C -0.694 176.984 177.584 0.157 0.000 1.124 88 A CA -0.207 51.924 52.037 0.158 0.000 0.774 88 A CB 1.589 20.702 19.000 0.187 0.000 1.198 88 A HN 1.955 nan 8.150 nan 0.000 0.465 89 V N 0.178 120.182 119.914 0.150 0.000 2.656 89 V HA 0.724 4.844 4.120 -0.000 0.000 0.307 89 V C -0.226 176.001 176.094 0.222 0.000 1.051 89 V CA -1.021 61.348 62.300 0.115 0.000 0.893 89 V CB 1.613 33.397 31.823 -0.065 0.000 0.999 89 V HN 0.963 nan 8.190 nan 0.000 0.426 90 R N 4.366 125.006 120.500 0.234 0.000 2.202 90 R HA 0.616 4.956 4.340 -0.000 0.000 0.334 90 R C 0.054 176.518 176.300 0.274 0.000 1.036 90 R CA -0.595 55.655 56.100 0.250 0.000 0.878 90 R CB 0.868 31.295 30.300 0.213 0.000 1.067 90 R HN 0.974 nan 8.270 nan 0.000 0.457 91 I N 1.071 121.823 120.570 0.302 0.000 2.945 91 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 91 I C 0.762 177.027 176.117 0.248 0.000 1.093 91 I CA -0.538 60.933 61.300 0.286 0.000 1.336 91 I CB 1.204 39.357 38.000 0.256 0.000 1.435 91 I HN 0.655 nan 8.210 nan 0.000 0.593 92 K N 1.686 122.218 120.400 0.220 0.000 2.065 92 K HA 0.147 4.467 4.320 -0.000 0.000 0.211 92 K C 0.551 177.277 176.600 0.210 0.000 1.025 92 K CA 0.222 56.612 56.287 0.171 0.000 0.948 92 K CB 0.125 32.689 32.500 0.107 0.000 0.798 92 K HN 0.684 nan 8.250 nan 0.000 0.450 93 Q N 0.681 120.615 119.800 0.223 0.000 2.256 93 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 93 Q C -1.245 174.963 176.000 0.347 0.000 0.916 93 Q CA -0.317 55.639 55.803 0.255 0.000 0.932 93 Q CB 1.842 30.683 28.738 0.172 0.000 1.207 93 Q HN 0.418 nan 8.270 nan 0.000 0.426 94 A N 2.600 125.645 122.820 0.375 0.000 2.671 94 A HA 0.438 4.758 4.320 -0.000 0.000 0.306 94 A C 0.366 178.086 177.584 0.227 0.000 1.473 94 A CA -0.200 52.040 52.037 0.339 0.000 1.155 94 A CB -0.361 18.912 19.000 0.454 0.000 1.123 94 A HN 0.730 nan 8.150 nan 0.000 0.545 95 A N 3.432 126.416 122.820 0.274 0.000 2.565 95 A HA 0.215 4.535 4.320 -0.000 0.000 0.237 95 A C 0.701 178.154 177.584 -0.219 0.000 1.053 95 A CA 0.228 52.247 52.037 -0.029 0.000 0.755 95 A CB 0.044 18.962 19.000 -0.136 0.000 0.980 95 A HN 0.765 nan 8.150 nan 0.000 0.506 96 K N 1.273 121.426 120.400 -0.412 0.000 2.436 96 K HA 0.268 4.587 4.320 -0.000 0.000 0.275 96 K C 1.006 177.444 176.600 -0.270 0.000 0.999 96 K CA 0.714 56.694 56.287 -0.512 0.000 0.980 96 K CB 0.799 32.944 32.500 -0.593 0.000 0.919 96 K HN 0.844 nan 8.250 nan 0.000 0.484 97 G N 1.065 109.733 108.800 -0.219 0.000 3.267 97 G HA2 0.521 4.481 3.960 -0.000 0.000 0.200 97 G HA3 0.521 4.481 3.960 -0.000 0.000 0.200 97 G C 0.370 175.228 174.900 -0.070 0.000 1.603 97 G CA 0.217 45.256 45.100 -0.102 0.000 0.753 97 G HN 0.870 nan 8.290 nan 0.000 0.755 98 G N -0.407 108.391 108.800 -0.003 0.000 2.564 98 G HA2 0.209 4.169 3.960 -0.000 0.000 0.273 98 G HA3 0.209 4.169 3.960 -0.000 0.000 0.273 98 G C 1.093 175.984 174.900 -0.014 0.000 1.242 98 G CA 1.411 46.518 45.100 0.011 0.000 0.951 98 G HN 1.789 nan 8.290 nan 0.000 0.564 99 A N -1.467 121.332 122.820 -0.034 0.000 2.390 99 A HA 0.570 4.890 4.320 -0.000 0.000 0.232 99 A C 1.995 179.531 177.584 -0.081 0.000 1.233 99 A CA 1.490 53.492 52.037 -0.058 0.000 0.907 99 A CB 0.167 19.152 19.000 -0.025 0.000 0.967 99 A HN 0.494 nan 8.150 nan 0.000 0.512 100 R N -1.376 119.075 120.500 -0.081 0.000 2.532 100 R HA 0.212 4.551 4.340 -0.000 0.000 0.312 100 R C 0.119 176.361 176.300 -0.098 0.000 0.923 100 R CA 0.814 56.858 56.100 -0.093 0.000 1.115 100 R CB 0.765 31.002 30.300 -0.105 0.000 1.703 100 R HN 0.874 nan 8.270 nan 0.000 0.498 101 G N 2.742 111.478 108.800 -0.107 0.000 2.826 101 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.623 101 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.623 101 G C -0.640 174.156 174.900 -0.173 0.000 1.127 101 G CA -0.113 44.901 45.100 -0.143 0.000 1.165 101 G HN 0.220 nan 8.290 nan 0.000 0.504 102 Q N -0.029 119.639 119.800 -0.219 0.000 2.630 102 Q HA 0.679 5.019 4.340 -0.000 0.000 0.295 102 Q C -0.706 175.105 176.000 -0.315 0.000 0.944 102 Q CA -1.477 54.190 55.803 -0.227 0.000 0.766 102 Q CB 1.359 30.040 28.738 -0.094 0.000 1.471 102 Q HN 0.431 nan 8.270 nan 0.000 0.416 103 W N 0.551 121.805 121.300 -0.076 0.000 2.184 103 W HA 0.625 5.285 4.660 -0.000 0.000 0.338 103 W C 0.259 176.673 176.519 -0.174 0.000 1.257 103 W CA -0.262 57.017 57.345 -0.111 0.000 1.243 103 W CB 0.958 30.374 29.460 -0.072 0.000 1.122 103 W HN 0.732 nan 8.180 nan 0.000 0.585 104 A N 1.743 124.582 122.820 0.031 0.000 2.282 104 A HA 0.920 5.240 4.320 -0.000 0.000 0.319 104 A C 0.336 177.714 177.584 -0.344 0.000 1.121 104 A CA 0.245 52.221 52.037 -0.102 0.000 0.836 104 A CB 0.603 19.492 19.000 -0.185 0.000 1.146 104 A HN 1.369 nan 8.150 nan 0.000 0.494 105 G N -0.533 108.040 108.800 -0.378 0.000 2.384 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.668 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.668 105 G C -0.081 174.508 174.900 -0.519 0.000 1.280 105 G CA -0.105 44.469 45.100 -0.876 0.000 0.992 105 G HN 2.068 nan 8.290 nan 0.000 0.512 106 S N -0.157 115.321 115.700 -0.371 0.000 2.614 106 S HA 0.797 5.267 4.470 -0.000 0.000 0.265 106 S C 1.576 176.137 174.600 -0.065 0.000 1.303 106 S CA 1.002 59.157 58.200 -0.076 0.000 1.000 106 S CB 1.169 64.427 63.200 0.095 0.000 0.935 106 S HN 2.909 nan 8.310 nan 0.000 0.551 107 G N 1.314 110.112 108.800 -0.003 0.000 2.531 107 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.274 107 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.274 107 G C 0.797 175.693 174.900 -0.007 0.000 1.159 107 G CA 0.473 45.583 45.100 0.016 0.000 0.969 107 G HN 1.913 nan 8.290 nan 0.000 0.554 108 A N 0.698 123.525 122.820 0.011 0.000 2.251 108 A HA 0.643 4.963 4.320 -0.000 0.000 0.209 108 A C 1.938 179.535 177.584 0.022 0.000 1.187 108 A CA 1.733 53.786 52.037 0.026 0.000 0.823 108 A CB -0.855 18.177 19.000 0.054 0.000 0.846 108 A HN 2.887 nan 8.150 nan 0.000 0.486 109 G N -1.312 107.429 108.800 -0.098 0.000 2.662 109 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 109 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 109 G C -0.672 174.109 174.900 -0.199 0.000 1.271 109 G CA -0.664 44.280 45.100 -0.259 0.000 0.816 109 G HN 0.485 nan 8.290 nan 0.000 0.608 110 F N 0.861 120.822 119.950 0.020 0.000 2.390 110 F HA 0.524 5.051 4.527 -0.000 0.000 0.361 110 F C 0.965 176.542 175.800 -0.371 0.000 1.124 110 F CA -1.155 56.776 58.000 -0.115 0.000 1.149 110 F CB 1.288 40.266 39.000 -0.038 0.000 1.160 110 F HN 0.603 nan 8.300 nan 0.000 0.501 111 E N 3.542 123.417 120.200 -0.541 0.000 2.376 111 E HA 0.177 4.526 4.350 -0.000 0.000 0.266 111 E C -0.258 175.891 176.600 -0.753 0.000 1.009 111 E CA -0.521 55.080 56.400 -1.332 0.000 0.902 111 E CB 0.582 29.734 29.700 -0.914 0.000 0.972 111 E HN 0.358 nan 8.360 nan 0.000 0.439 112 R N 2.088 122.064 120.500 -0.873 0.000 2.295 112 R HA 0.365 4.704 4.340 -0.000 0.000 0.324 112 R C -0.565 175.709 176.300 -0.045 0.000 0.968 112 R CA -0.733 55.276 56.100 -0.151 0.000 0.837 112 R CB 1.414 31.885 30.300 0.284 0.000 1.133 112 R HN 0.514 nan 8.270 nan 0.000 0.450 113 A N 3.212 126.014 122.820 -0.029 0.000 2.531 113 A HA 0.037 4.357 4.320 -0.000 0.000 0.236 113 A C 0.288 177.923 177.584 0.084 0.000 1.062 113 A CA -0.014 52.031 52.037 0.014 0.000 0.760 113 A CB 0.068 19.055 19.000 -0.022 0.000 0.995 113 A HN 0.660 nan 8.150 nan 0.000 0.501 114 E N 0.496 120.760 120.200 0.108 0.000 2.415 114 E HA 0.310 4.660 4.350 -0.000 0.000 0.262 114 E C 1.120 177.775 176.600 0.091 0.000 1.038 114 E CA 0.981 57.461 56.400 0.133 0.000 0.921 114 E CB 0.243 30.013 29.700 0.116 0.000 0.950 114 E HN 1.387 nan 8.360 nan 0.000 0.438 115 G N 2.000 110.872 108.800 0.120 0.000 2.160 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 115 G C 0.634 175.552 174.900 0.029 0.000 1.008 115 G CA 0.498 45.654 45.100 0.094 0.000 0.724 115 G HN 0.423 nan 8.290 nan 0.000 0.514 116 S N -1.140 114.528 115.700 -0.054 0.000 2.540 116 S HA 0.424 4.894 4.470 -0.000 0.000 0.218 116 S C 0.123 174.350 174.600 -0.622 0.000 0.977 116 S CA 0.193 58.176 58.200 -0.360 0.000 0.918 116 S CB 0.269 63.142 63.200 -0.544 0.000 0.806 116 S HN 0.539 nan 8.310 nan 0.000 0.496 117 Y N 0.166 120.559 120.300 0.154 0.000 2.512 117 Y HA 0.636 5.185 4.550 -0.000 0.000 0.348 117 Y C -0.327 175.700 175.900 0.212 0.000 0.990 117 Y CA -1.213 57.000 58.100 0.188 0.000 1.033 117 Y CB 1.124 39.781 38.460 0.328 0.000 1.259 117 Y HN -0.079 nan 8.280 nan 0.000 0.461 118 I N 2.580 123.344 120.570 0.323 0.000 2.498 118 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 118 I C -1.380 174.893 176.117 0.259 0.000 1.032 118 I CA -0.840 60.622 61.300 0.271 0.000 1.073 118 I CB 1.679 39.771 38.000 0.154 0.000 1.251 118 I HN 0.547 nan 8.210 nan 0.000 0.426 119 Y N 6.217 126.648 120.300 0.217 0.000 2.360 119 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 119 Y C -0.149 175.828 175.900 0.129 0.000 1.039 119 Y CA -0.601 57.615 58.100 0.194 0.000 1.109 119 Y CB 2.102 40.637 38.460 0.124 0.000 1.201 119 Y HN 0.399 nan 8.280 nan 0.000 0.458 120 I N 3.086 123.803 120.570 0.245 0.000 2.465 120 I HA 0.866 5.035 4.170 -0.000 0.000 0.291 120 I C -1.302 174.922 176.117 0.178 0.000 1.014 120 I CA -0.358 61.049 61.300 0.178 0.000 1.093 120 I CB 0.902 38.974 38.000 0.121 0.000 1.267 120 I HN 0.706 nan 8.210 nan 0.000 0.431 121 A N 7.974 130.876 122.820 0.137 0.000 2.612 121 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 121 A C -2.995 174.593 177.584 0.007 0.000 1.075 121 A CA -1.260 50.834 52.037 0.094 0.000 0.680 121 A CB 1.615 20.674 19.000 0.098 0.000 1.279 121 A HN 0.433 nan 8.150 nan 0.000 0.411 122 P HA 0.011 nan 4.420 nan 0.000 0.266 122 P C -0.513 176.700 177.300 -0.145 0.000 1.195 122 P CA 0.048 62.922 63.100 -0.378 0.000 0.768 122 P CB 0.397 31.502 31.700 -0.991 0.000 0.838 123 N N 3.233 121.901 118.700 -0.054 0.000 3.103 123 N HA -0.051 4.689 4.740 -0.000 0.000 0.305 123 N C 0.270 175.774 175.510 -0.010 0.000 1.232 123 N CA -0.011 53.031 53.050 -0.015 0.000 1.190 123 N CB -1.207 37.295 38.487 0.025 0.000 1.461 123 N HN 0.311 nan 8.380 nan 0.000 0.538 124 N N 0.249 118.933 118.700 -0.027 0.000 2.241 124 N HA 0.191 4.931 4.740 -0.000 0.000 0.238 124 N C 0.915 176.463 175.510 0.064 0.000 1.244 124 N CA 0.116 53.175 53.050 0.016 0.000 0.880 124 N CB 0.163 38.651 38.487 0.003 0.000 1.179 124 N HN 0.222 nan 8.380 nan 0.000 0.513 125 G N 0.464 109.291 108.800 0.044 0.000 2.213 125 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.236 125 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.236 125 G C 0.686 175.660 174.900 0.123 0.000 0.991 125 G CA 0.302 45.450 45.100 0.079 0.000 0.629 125 G HN 0.341 nan 8.290 nan 0.000 0.517 126 L N 0.805 122.091 121.223 0.105 0.000 2.189 126 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 126 L C 2.219 179.129 176.870 0.067 0.000 1.097 126 L CA 2.291 57.205 54.840 0.124 0.000 0.764 126 L CB -0.211 41.894 42.059 0.076 0.000 0.900 126 L HN 0.451 nan 8.230 nan 0.000 0.436 127 L N -1.507 119.695 121.223 -0.035 0.000 2.629 127 L HA 0.046 4.386 4.340 -0.000 0.000 0.230 127 L C 1.832 178.583 176.870 -0.198 0.000 1.151 127 L CA 0.074 54.832 54.840 -0.136 0.000 0.924 127 L CB -0.822 41.128 42.059 -0.181 0.000 1.137 127 L HN 0.148 nan 8.230 nan 0.000 0.457 128 T N -0.512 113.890 114.554 -0.252 0.000 2.652 128 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 128 T C 2.043 176.563 174.700 -0.300 0.000 1.039 128 T CA 2.333 64.170 62.100 -0.437 0.000 1.153 128 T CB -0.292 67.918 68.868 -1.097 0.000 0.863 128 T HN 0.556 nan 8.240 nan 0.000 0.428 129 T N 0.471 114.911 114.554 -0.190 0.000 2.985 129 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 129 T C 2.074 176.707 174.700 -0.111 0.000 1.076 129 T CA 0.525 62.561 62.100 -0.106 0.000 1.135 129 T CB -0.813 68.059 68.868 0.007 0.000 0.890 129 T HN 0.184 nan 8.240 nan 0.000 0.480 130 V N 2.107 121.946 119.914 -0.126 0.000 2.252 130 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 130 V C 2.763 178.816 176.094 -0.068 0.000 1.056 130 V CA 1.819 64.046 62.300 -0.122 0.000 1.022 130 V CB -0.795 30.737 31.823 -0.485 0.000 0.641 130 V HN 0.469 nan 8.190 nan 0.000 0.445 131 L N -0.217 120.932 121.223 -0.124 0.000 2.056 131 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 131 L C 2.645 179.506 176.870 -0.015 0.000 1.078 131 L CA 2.027 56.848 54.840 -0.032 0.000 0.749 131 L CB -0.701 41.310 42.059 -0.080 0.000 0.901 131 L HN 0.487 nan 8.230 nan 0.000 0.433 132 E N 0.833 120.981 120.200 -0.088 0.000 2.077 132 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 132 E C 1.869 178.394 176.600 -0.125 0.000 0.989 132 E CA 1.470 57.811 56.400 -0.098 0.000 0.800 132 E CB 0.073 29.700 29.700 -0.121 0.000 0.746 132 E HN 0.538 nan 8.360 nan 0.000 0.452 133 E N -0.972 119.111 120.200 -0.195 0.000 2.158 133 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 133 E C 1.846 178.212 176.600 -0.389 0.000 0.982 133 E CA 0.701 56.898 56.400 -0.338 0.000 0.823 133 E CB 0.142 29.561 29.700 -0.468 0.000 0.766 133 E HN 0.447 nan 8.360 nan 0.000 0.468 134 H N -0.921 118.134 119.070 -0.025 0.000 2.750 134 H HA 0.217 4.773 4.556 -0.000 0.000 0.263 134 H C 1.113 176.466 175.328 0.041 0.000 0.964 134 H CA 0.689 56.745 56.048 0.015 0.000 1.205 134 H CB 0.855 30.638 29.762 0.035 0.000 1.454 134 H HN 0.164 nan 8.280 nan 0.000 0.503 135 G N 1.393 110.272 108.800 0.132 0.000 2.806 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 135 G C -0.711 174.329 174.900 0.234 0.000 1.387 135 G CA 0.137 45.307 45.100 0.117 0.000 0.884 135 G HN 0.583 nan 8.290 nan 0.000 0.560 136 Y N -3.485 116.829 120.300 0.023 0.000 2.624 136 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 136 Y C 0.431 176.342 175.900 0.019 0.000 1.155 136 Y CA -1.158 56.962 58.100 0.033 0.000 1.046 136 Y CB 0.746 39.211 38.460 0.009 0.000 1.316 136 Y HN 0.462 nan 8.280 nan 0.000 0.457 137 L N 0.897 122.194 121.223 0.125 0.000 2.425 137 L HA 0.314 4.654 4.340 -0.000 0.000 0.215 137 L C -0.169 176.737 176.870 0.060 0.000 1.065 137 L CA 0.538 55.394 54.840 0.025 0.000 0.842 137 L CB 0.370 42.471 42.059 0.071 0.000 1.033 137 L HN 0.826 nan 8.230 nan 0.000 0.474 138 E N -0.290 120.025 120.200 0.192 0.000 2.363 138 E HA 0.673 5.023 4.350 -0.000 0.000 0.281 138 E C -1.506 175.053 176.600 -0.068 0.000 0.953 138 E CA -0.909 55.507 56.400 0.028 0.000 0.778 138 E CB 2.176 31.905 29.700 0.048 0.000 1.220 138 E HN -0.084 nan 8.360 nan 0.000 0.431 139 A N 2.460 125.039 122.820 -0.400 0.000 2.393 139 A HA 0.730 5.050 4.320 -0.000 0.000 0.306 139 A C -1.909 175.294 177.584 -0.634 0.000 1.050 139 A CA -0.624 51.187 52.037 -0.376 0.000 0.724 139 A CB 0.881 19.720 19.000 -0.269 0.000 1.248 139 A HN 0.532 nan 8.150 nan 0.000 0.424 140 Y N 0.014 120.342 120.300 0.046 0.000 2.524 140 Y HA 0.488 5.037 4.550 -0.000 0.000 0.347 140 Y C 0.296 176.221 175.900 0.041 0.000 1.005 140 Y CA -0.724 57.406 58.100 0.051 0.000 1.025 140 Y CB 1.686 40.184 38.460 0.064 0.000 1.275 140 Y HN 0.778 nan 8.280 nan 0.000 0.460 141 E N 0.980 121.302 120.200 0.203 0.000 2.373 141 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 141 E C -1.144 175.531 176.600 0.124 0.000 1.032 141 E CA -0.276 56.202 56.400 0.130 0.000 0.889 141 E CB 0.924 30.687 29.700 0.105 0.000 0.984 141 E HN 0.441 nan 8.360 nan 0.000 0.425 142 V N 4.676 124.641 119.914 0.085 0.000 2.270 142 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 142 V C 0.910 177.008 176.094 0.005 0.000 1.066 142 V CA 0.141 62.468 62.300 0.044 0.000 0.857 142 V CB 0.477 32.322 31.823 0.037 0.000 1.099 142 V HN 0.886 nan 8.190 nan 0.000 0.476 143 T N -0.985 113.570 114.554 0.001 0.000 3.016 143 T HA 0.135 4.485 4.350 -0.000 0.000 0.271 143 T C 0.869 175.545 174.700 -0.039 0.000 0.968 143 T CA 0.230 62.323 62.100 -0.013 0.000 0.891 143 T CB 0.502 69.380 68.868 0.017 0.000 1.149 143 T HN 0.444 nan 8.240 nan 0.000 0.524 144 S N 3.514 119.180 115.700 -0.057 0.000 2.549 144 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 144 S C -1.442 173.076 174.600 -0.136 0.000 1.321 144 S CA -1.358 56.795 58.200 -0.077 0.000 1.054 144 S CB 1.067 64.228 63.200 -0.065 0.000 0.899 144 S HN 0.154 nan 8.310 nan 0.000 0.497 145 P HA 0.025 nan 4.420 nan 0.000 0.242 145 P C 0.416 177.609 177.300 -0.179 0.000 1.197 145 P CA 0.554 63.581 63.100 -0.122 0.000 0.765 145 P CB 0.073 31.730 31.700 -0.071 0.000 0.936 146 K N 0.118 120.375 120.400 -0.239 0.000 2.366 146 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 146 K C 1.600 177.731 176.600 -0.783 0.000 1.044 146 K CA 1.285 57.345 56.287 -0.378 0.000 0.973 146 K CB 0.093 32.418 32.500 -0.292 0.000 0.767 146 K HN 0.202 nan 8.250 nan 0.000 0.475 147 V N -2.031 117.466 119.914 -0.696 0.000 3.411 147 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 147 V C 0.359 176.237 176.094 -0.360 0.000 1.543 147 V CA -0.581 61.231 62.300 -0.814 0.000 1.028 147 V CB -0.261 31.101 31.823 -0.769 0.000 0.840 147 V HN 0.138 nan 8.190 nan 0.000 0.435 148 I N -2.777 117.636 120.570 -0.263 0.000 3.002 148 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 148 I C -2.945 173.089 176.117 -0.138 0.000 1.087 148 I CA -2.789 58.406 61.300 -0.175 0.000 1.017 148 I CB 1.810 39.706 38.000 -0.173 0.000 1.226 148 I HN -0.194 nan 8.210 nan 0.000 0.443 149 P HA 0.108 nan 4.420 nan 0.000 0.266 149 P C -0.123 177.135 177.300 -0.070 0.000 1.195 149 P CA 0.130 63.183 63.100 -0.079 0.000 0.768 149 P CB 0.561 32.220 31.700 -0.067 0.000 0.838 150 E N 0.805 120.976 120.200 -0.049 0.000 2.204 150 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 150 E C 0.309 176.897 176.600 -0.019 0.000 0.989 150 E CA 0.977 57.356 56.400 -0.035 0.000 0.824 150 E CB 0.113 29.798 29.700 -0.026 0.000 0.756 150 E HN 0.517 nan 8.360 nan 0.000 0.477 151 Q N 1.058 120.849 119.800 -0.014 0.000 2.674 151 Q HA 0.242 4.582 4.340 -0.000 0.000 0.249 151 Q C -2.490 173.518 176.000 0.014 0.000 1.011 151 Q CA -1.655 54.152 55.803 0.006 0.000 0.734 151 Q CB 1.714 30.459 28.738 0.011 0.000 1.201 151 Q HN 0.067 nan 8.270 nan 0.000 0.498 152 P HA 0.111 nan 4.420 nan 0.000 0.278 152 P C -0.429 176.946 177.300 0.126 0.000 1.238 152 P CA -0.540 62.583 63.100 0.038 0.000 0.794 152 P CB 0.853 32.537 31.700 -0.027 0.000 0.955 153 E N 3.418 123.699 120.200 0.134 0.000 2.351 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 153 E C -1.703 175.024 176.600 0.211 0.000 1.031 153 E CA -1.512 54.983 56.400 0.158 0.000 0.911 153 E CB 0.128 29.929 29.700 0.168 0.000 0.986 153 E HN 0.254 nan 8.360 nan 0.000 0.446 154 P HA -0.101 nan 4.420 nan 0.000 0.218 154 P C 0.593 177.817 177.300 -0.127 0.000 1.149 154 P CA 1.359 64.436 63.100 -0.038 0.000 0.817 154 P CB 0.212 31.893 31.700 -0.033 0.000 0.785 155 T N -6.230 108.331 114.554 0.011 0.000 3.092 155 T HA 0.186 4.535 4.350 -0.000 0.000 0.258 155 T C 0.136 174.925 174.700 0.148 0.000 1.031 155 T CA -0.185 61.926 62.100 0.018 0.000 0.925 155 T CB -0.602 68.273 68.868 0.011 0.000 1.036 155 T HN -0.158 nan 8.240 nan 0.000 0.544 156 F N 1.725 121.709 119.950 0.056 0.000 2.577 156 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 156 F C -0.202 175.700 175.800 0.171 0.000 1.479 156 F CA -2.794 55.269 58.000 0.106 0.000 1.110 156 F CB 0.007 39.062 39.000 0.091 0.000 1.306 156 F HN 0.001 nan 8.300 nan 0.000 0.554 157 Y N 0.047 120.388 120.300 0.067 0.000 2.421 157 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 157 Y C 2.458 178.309 175.900 -0.081 0.000 1.136 157 Y CA 1.120 59.039 58.100 -0.303 0.000 1.255 157 Y CB -0.665 37.138 38.460 -1.095 0.000 0.991 157 Y HN 0.183 nan 8.280 nan 0.000 0.552 158 S N -0.525 115.427 115.700 0.420 0.000 2.382 158 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 158 S C 2.193 176.878 174.600 0.141 0.000 1.027 158 S CA 1.274 59.746 58.200 0.453 0.000 0.991 158 S CB -0.110 63.431 63.200 0.568 0.000 0.823 158 S HN 0.446 nan 8.310 nan 0.000 0.469 159 R N 0.973 121.323 120.500 -0.250 0.000 2.062 159 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 159 R C 1.844 177.968 176.300 -0.293 0.000 1.125 159 R CA 1.133 56.925 56.100 -0.512 0.000 0.966 159 R CB -0.046 29.462 30.300 -1.319 0.000 0.861 159 R HN 0.263 nan 8.270 nan 0.000 0.433 160 E N 0.063 120.115 120.200 -0.246 0.000 2.112 160 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 160 E C 1.666 178.134 176.600 -0.221 0.000 0.979 160 E CA 0.946 57.216 56.400 -0.215 0.000 0.814 160 E CB 0.134 29.710 29.700 -0.207 0.000 0.762 160 E HN 0.356 nan 8.360 nan 0.000 0.460 161 M N -0.144 119.327 119.600 -0.216 0.000 2.333 161 M HA 0.141 4.620 4.480 -0.000 0.000 0.257 161 M C 1.498 177.829 176.300 0.052 0.000 1.078 161 M CA 0.103 55.316 55.300 -0.144 0.000 1.005 161 M CB 0.892 33.337 32.600 -0.257 0.000 1.444 161 M HN -0.105 nan 8.290 nan 0.000 0.496 162 V N -0.999 118.959 119.914 0.073 0.000 3.279 162 V HA 0.276 4.396 4.120 -0.000 0.000 0.213 162 V C 2.232 178.319 176.094 -0.012 0.000 1.335 162 V CA 1.028 63.388 62.300 0.101 0.000 1.317 162 V CB -0.515 31.446 31.823 0.230 0.000 1.209 162 V HN 0.278 nan 8.190 nan 0.000 0.525 163 A N 0.587 123.364 122.820 -0.071 0.000 1.865 163 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 163 A C 2.096 179.557 177.584 -0.205 0.000 1.191 163 A CA 2.232 54.123 52.037 -0.243 0.000 0.623 163 A CB -0.631 18.196 19.000 -0.289 0.000 0.826 163 A HN 0.465 nan 8.150 nan 0.000 0.444 164 I N 0.177 120.657 120.570 -0.151 0.000 2.127 164 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 164 I C -0.545 175.561 176.117 -0.018 0.000 1.075 164 I CA 1.714 62.953 61.300 -0.100 0.000 1.334 164 I CB -1.157 36.794 38.000 -0.082 0.000 1.040 164 I HN 0.262 nan 8.210 nan 0.000 0.405 165 P HA -0.101 nan 4.420 nan 0.000 0.219 165 P C 1.746 179.043 177.300 -0.005 0.000 1.150 165 P CA 1.591 64.685 63.100 -0.011 0.000 0.814 165 P CB -0.184 31.485 31.700 -0.053 0.000 0.787 166 S N 0.339 116.010 115.700 -0.048 0.000 2.370 166 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 166 S C 2.178 176.720 174.600 -0.096 0.000 1.033 166 S CA 1.366 59.525 58.200 -0.069 0.000 1.011 166 S CB -1.612 61.514 63.200 -0.123 0.000 0.852 166 S HN 0.145 nan 8.310 nan 0.000 0.457 167 A N 2.180 124.911 122.820 -0.148 0.000 1.902 167 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 167 A C 2.210 179.695 177.584 -0.165 0.000 1.181 167 A CA 1.571 53.490 52.037 -0.197 0.000 0.623 167 A CB -1.160 17.677 19.000 -0.271 0.000 0.818 167 A HN 0.703 nan 8.150 nan 0.000 0.443 168 H N -0.391 118.609 119.070 -0.117 0.000 2.353 168 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 168 H C 2.099 177.428 175.328 0.002 0.000 1.090 168 H CA 1.696 57.687 56.048 -0.094 0.000 1.327 168 H CB -0.207 29.411 29.762 -0.240 0.000 1.383 168 H HN 0.419 nan 8.280 nan 0.000 0.508 169 L N 0.070 121.363 121.223 0.116 0.000 2.056 169 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 169 L C 2.943 179.842 176.870 0.047 0.000 1.078 169 L CA 0.870 55.775 54.840 0.109 0.000 0.749 169 L CB -0.481 41.624 42.059 0.076 0.000 0.901 169 L HN 0.196 nan 8.230 nan 0.000 0.433 170 A N 0.204 123.015 122.820 -0.015 0.000 1.908 170 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 170 A C 2.351 179.917 177.584 -0.029 0.000 1.181 170 A CA 1.723 53.729 52.037 -0.052 0.000 0.627 170 A CB -0.679 18.258 19.000 -0.106 0.000 0.818 170 A HN 0.398 nan 8.150 nan 0.000 0.445 171 A N -1.953 120.856 122.820 -0.020 0.000 2.239 171 A HA 0.390 4.710 4.320 -0.000 0.000 0.209 171 A C 1.736 179.347 177.584 0.044 0.000 1.171 171 A CA 1.299 53.334 52.037 -0.002 0.000 0.768 171 A CB -0.996 17.986 19.000 -0.030 0.000 0.790 171 A HN 1.947 nan 8.150 nan 0.000 0.478 172 G N -2.110 106.728 108.800 0.063 0.000 2.159 172 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 172 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 172 G C 0.066 175.015 174.900 0.082 0.000 0.986 172 G CA -0.074 45.058 45.100 0.053 0.000 0.651 172 G HN 0.637 nan 8.290 nan 0.000 0.523 173 F N 2.935 122.892 119.950 0.011 0.000 2.608 173 F HA 0.468 4.995 4.527 -0.000 0.000 0.380 173 F C -1.421 174.364 175.800 -0.024 0.000 1.083 173 F CA -1.260 56.743 58.000 0.004 0.000 1.266 173 F CB 0.641 39.660 39.000 0.031 0.000 1.076 173 F HN -0.006 nan 8.300 nan 0.000 0.574 174 P HA -0.014 nan 4.420 nan 0.000 0.271 174 P C 0.602 177.787 177.300 -0.192 0.000 1.233 174 P CA -0.136 62.773 63.100 -0.318 0.000 0.764 174 P CB 0.803 32.256 31.700 -0.411 0.000 0.825 175 L N 4.621 125.806 121.223 -0.064 0.000 2.030 175 L HA -0.302 4.038 4.340 -0.000 0.000 0.222 175 L C 1.956 178.616 176.870 -0.350 0.000 1.082 175 L CA 2.789 57.605 54.840 -0.041 0.000 0.785 175 L CB -1.493 40.611 42.059 0.074 0.000 0.895 175 L HN 0.426 nan 8.230 nan 0.000 0.439 176 S N -2.069 113.305 115.700 -0.544 0.000 2.595 176 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 176 S C 1.464 175.750 174.600 -0.523 0.000 0.974 176 S CA 0.902 58.509 58.200 -0.988 0.000 0.942 176 S CB -0.609 62.279 63.200 -0.520 0.000 0.766 176 S HN 0.691 nan 8.310 nan 0.000 0.536 177 E N 0.797 120.825 120.200 -0.287 0.000 2.472 177 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 177 E C 1.832 178.504 176.600 0.119 0.000 1.033 177 E CA 0.480 56.820 56.400 -0.101 0.000 0.886 177 E CB 0.346 29.905 29.700 -0.236 0.000 0.944 177 E HN 0.614 nan 8.360 nan 0.000 0.492 178 V N -1.965 118.012 119.914 0.104 0.000 2.970 178 V HA 0.192 4.312 4.120 -0.000 0.000 0.260 178 V C 0.808 176.929 176.094 0.045 0.000 1.100 178 V CA 1.046 63.404 62.300 0.097 0.000 1.122 178 V CB -0.264 31.602 31.823 0.072 0.000 0.721 178 V HN 0.153 nan 8.190 nan 0.000 0.483 179 G N 0.401 109.225 108.800 0.041 0.000 2.321 179 G HA2 0.334 4.294 3.960 -0.000 0.000 0.298 179 G HA3 0.334 4.294 3.960 -0.000 0.000 0.298 179 G C -0.565 174.416 174.900 0.134 0.000 1.385 179 G CA -0.698 44.447 45.100 0.077 0.000 0.856 179 G HN 0.780 nan 8.290 nan 0.000 0.584 180 R N 0.184 120.768 120.500 0.141 0.000 2.784 180 R HA 0.417 4.757 4.340 -0.000 0.000 0.266 180 R C -2.290 174.181 176.300 0.285 0.000 1.044 180 R CA -0.636 55.569 56.100 0.175 0.000 1.151 180 R CB 0.267 30.634 30.300 0.112 0.000 1.037 180 R HN 0.331 nan 8.270 nan 0.000 0.478 181 P HA 0.116 nan 4.420 nan 0.000 0.279 181 P C -0.721 176.603 177.300 0.040 0.000 1.239 181 P CA -0.200 62.981 63.100 0.135 0.000 0.789 181 P CB 0.815 32.574 31.700 0.098 0.000 0.933 182 L N 1.939 123.140 121.223 -0.037 0.000 2.309 182 L HA 0.338 4.678 4.340 -0.000 0.000 0.282 182 L C 1.136 178.011 176.870 0.008 0.000 1.036 182 L CA -0.820 54.018 54.840 -0.004 0.000 0.806 182 L CB 1.054 43.100 42.059 -0.021 0.000 1.220 182 L HN 0.401 nan 8.230 nan 0.000 0.429 183 E N 1.908 122.132 120.200 0.040 0.000 2.390 183 E HA -0.096 4.254 4.350 -0.000 0.000 0.261 183 E C 0.150 176.797 176.600 0.079 0.000 1.076 183 E CA 0.026 56.467 56.400 0.067 0.000 0.905 183 E CB 1.353 31.100 29.700 0.078 0.000 0.984 183 E HN 0.666 nan 8.360 nan 0.000 0.427 184 D N 2.108 122.565 120.400 0.096 0.000 2.116 184 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 184 D C 1.348 177.611 176.300 -0.061 0.000 0.998 184 D CA 1.631 55.657 54.000 0.042 0.000 0.836 184 D CB 0.008 40.798 40.800 -0.018 0.000 0.951 184 D HN 0.502 nan 8.370 nan 0.000 0.449 185 H N -0.218 118.867 119.070 0.024 0.000 2.563 185 H HA 0.032 4.588 4.556 -0.000 0.000 0.272 185 H C 1.391 176.720 175.328 0.002 0.000 1.005 185 H CA 0.689 56.742 56.048 0.008 0.000 1.171 185 H CB 0.178 29.945 29.762 0.008 0.000 1.351 185 H HN 0.473 nan 8.280 nan 0.000 0.602 186 E N 0.794 121.051 120.200 0.094 0.000 2.358 186 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 186 E C 0.262 176.870 176.600 0.013 0.000 1.010 186 E CA 0.046 56.478 56.400 0.053 0.000 0.856 186 E CB 0.354 30.081 29.700 0.045 0.000 0.795 186 E HN 0.380 nan 8.360 nan 0.000 0.504 187 I N 2.301 122.856 120.570 -0.026 0.000 2.322 187 I HA 0.022 4.191 4.170 -0.000 0.000 0.292 187 I C -0.070 176.008 176.117 -0.064 0.000 1.060 187 I CA -0.526 60.729 61.300 -0.075 0.000 1.309 187 I CB 0.969 38.871 38.000 -0.162 0.000 1.415 187 I HN -0.224 nan 8.210 nan 0.000 0.492 188 V N 7.166 127.057 119.914 -0.039 0.000 2.599 188 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 188 V C 0.466 176.519 176.094 -0.067 0.000 1.034 188 V CA 0.103 62.390 62.300 -0.023 0.000 1.115 188 V CB 0.437 32.267 31.823 0.011 0.000 0.934 188 V HN 0.607 nan 8.190 nan 0.000 0.485 189 R N 3.544 123.998 120.500 -0.075 0.000 2.637 189 R HA 0.625 4.965 4.340 -0.000 0.000 0.291 189 R C -0.516 175.734 176.300 -0.083 0.000 0.963 189 R CA -0.567 55.428 56.100 -0.175 0.000 0.901 189 R CB 1.401 31.585 30.300 -0.192 0.000 1.160 189 R HN 0.614 nan 8.270 nan 0.000 0.457 190 F N -0.125 119.816 119.950 -0.015 0.000 2.370 190 F HA 0.523 5.050 4.527 -0.000 0.000 0.324 190 F C 0.181 175.975 175.800 -0.009 0.000 1.116 190 F CA -0.999 56.996 58.000 -0.008 0.000 1.123 190 F CB 0.633 39.627 39.000 -0.009 0.000 1.238 190 F HN 0.172 nan 8.300 nan 0.000 0.536 191 N N 1.800 120.678 118.700 0.298 0.000 2.488 191 N HA 0.189 4.928 4.740 -0.000 0.000 0.274 191 N C -0.741 174.928 175.510 0.266 0.000 1.111 191 N CA -0.338 52.824 53.050 0.186 0.000 0.974 191 N CB 0.886 39.441 38.487 0.113 0.000 1.089 191 N HN 0.544 nan 8.380 nan 0.000 0.465 192 R N 2.812 123.407 120.500 0.159 0.000 2.369 192 R HA 0.290 4.630 4.340 -0.000 0.000 0.310 192 R C -1.964 174.387 176.300 0.085 0.000 1.141 192 R CA -1.382 54.807 56.100 0.149 0.000 1.116 192 R CB 0.392 30.753 30.300 0.102 0.000 1.135 192 R HN 0.367 nan 8.270 nan 0.000 0.529 193 P HA 0.117 nan 4.420 nan 0.000 0.271 193 P C -0.378 176.948 177.300 0.044 0.000 1.220 193 P CA -0.291 62.838 63.100 0.050 0.000 0.768 193 P CB 1.035 32.760 31.700 0.041 0.000 0.848 194 A N 3.231 126.072 122.820 0.035 0.000 2.366 194 A HA 0.276 4.596 4.320 -0.000 0.000 0.249 194 A C 0.185 177.790 177.584 0.034 0.000 1.084 194 A CA -0.607 51.450 52.037 0.034 0.000 0.794 194 A CB 0.180 19.194 19.000 0.023 0.000 1.034 194 A HN 0.426 nan 8.150 nan 0.000 0.491 195 V N 3.014 122.952 119.914 0.039 0.000 2.421 195 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 195 V C 0.310 176.419 176.094 0.025 0.000 1.031 195 V CA -0.027 62.295 62.300 0.037 0.000 1.032 195 V CB 0.023 31.875 31.823 0.048 0.000 1.009 195 V HN 0.787 nan 8.190 nan 0.000 0.477 196 E N 3.829 124.042 120.200 0.021 0.000 2.259 196 E HA 0.235 4.585 4.350 -0.000 0.000 0.281 196 E C -0.034 176.574 176.600 0.013 0.000 1.027 196 E CA -0.337 56.073 56.400 0.016 0.000 0.838 196 E CB 1.105 30.814 29.700 0.015 0.000 1.066 196 E HN 0.541 nan 8.360 nan 0.000 0.401 197 Q N 1.831 121.637 119.800 0.010 0.000 2.304 197 Q HA 0.126 4.466 4.340 -0.000 0.000 0.260 197 Q C -0.778 175.226 176.000 0.007 0.000 0.965 197 Q CA 0.171 55.978 55.803 0.008 0.000 0.898 197 Q CB 0.985 29.727 28.738 0.005 0.000 1.196 197 Q HN 0.316 nan 8.270 nan 0.000 0.402 198 D N 1.555 121.959 120.400 0.006 0.000 2.575 198 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 198 D C 0.549 176.851 176.300 0.003 0.000 1.279 198 D CA 0.490 54.493 54.000 0.005 0.000 0.925 198 D CB 0.780 41.583 40.800 0.006 0.000 1.261 198 D HN 0.659 nan 8.370 nan 0.000 0.567 199 G N 4.316 113.118 108.800 0.002 0.000 2.660 199 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.321 199 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.321 199 G C 0.840 175.740 174.900 0.001 0.000 1.246 199 G CA 0.533 45.634 45.100 0.001 0.000 1.000 199 G HN 0.554 nan 8.290 nan 0.000 0.550 200 E N 1.567 121.768 120.200 0.001 0.000 2.442 200 E HA 0.383 4.733 4.350 -0.000 0.000 0.195 200 E C 1.355 177.955 176.600 0.001 0.000 1.030 200 E CA 0.775 57.175 56.400 -0.000 0.000 0.869 200 E CB 0.266 29.965 29.700 -0.001 0.000 0.857 200 E HN 0.813 nan 8.360 nan 0.000 0.505 201 A N 1.138 123.959 122.820 0.002 0.000 2.312 201 A HA 0.578 4.898 4.320 -0.000 0.000 0.328 201 A C -0.279 177.309 177.584 0.006 0.000 1.158 201 A CA -0.538 51.501 52.037 0.004 0.000 0.821 201 A CB 0.570 19.573 19.000 0.005 0.000 1.170 201 A HN 0.093 nan 8.150 nan 0.000 0.490 202 L N 2.439 123.667 121.223 0.008 0.000 2.257 202 L HA 0.359 4.699 4.340 -0.000 0.000 0.290 202 L C -0.663 176.216 176.870 0.015 0.000 1.044 202 L CA -0.701 54.147 54.840 0.012 0.000 0.810 202 L CB 1.375 43.442 42.059 0.013 0.000 1.193 202 L HN 0.405 nan 8.230 nan 0.000 0.425 203 V N 3.547 123.471 119.914 0.016 0.000 2.339 203 V HA 0.489 4.609 4.120 -0.000 0.000 0.261 203 V C 0.789 176.895 176.094 0.021 0.000 1.058 203 V CA -0.121 62.189 62.300 0.017 0.000 0.897 203 V CB 0.339 32.171 31.823 0.015 0.000 1.052 203 V HN 0.938 nan 8.190 nan 0.000 0.480 204 G N 3.156 111.971 108.800 0.024 0.000 3.212 204 G HA2 0.754 4.714 3.960 -0.000 0.000 0.188 204 G HA3 0.754 4.714 3.960 -0.000 0.000 0.188 204 G C -1.056 173.858 174.900 0.022 0.000 1.254 204 G CA -0.620 44.496 45.100 0.027 0.000 0.957 204 G HN 0.553 nan 8.290 nan 0.000 0.596 205 V N -1.268 118.658 119.914 0.020 0.000 3.087 205 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 205 V C -0.868 175.233 176.094 0.012 0.000 1.187 205 V CA -0.685 61.624 62.300 0.014 0.000 0.999 205 V CB 2.258 34.085 31.823 0.007 0.000 1.049 205 V HN 0.527 nan 8.190 nan 0.000 0.431 206 V N 4.799 124.720 119.914 0.013 0.000 2.439 206 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 206 V C 1.344 177.438 176.094 0.001 0.000 1.040 206 V CA 0.989 63.297 62.300 0.013 0.000 1.002 206 V CB 1.014 32.845 31.823 0.013 0.000 1.000 206 V HN 1.107 nan 8.190 nan 0.000 0.477 207 S N 3.545 119.245 115.700 -0.000 0.000 2.486 207 S HA 0.493 4.963 4.470 -0.000 0.000 0.220 207 S C 0.604 175.198 174.600 -0.011 0.000 1.011 207 S CA 0.347 58.532 58.200 -0.025 0.000 0.921 207 S CB 0.374 63.529 63.200 -0.077 0.000 0.785 207 S HN 1.190 nan 8.310 nan 0.000 0.517 208 A N 0.707 123.536 122.820 0.015 0.000 2.594 208 A HA 0.623 4.942 4.320 -0.000 0.000 0.296 208 A C -1.406 176.078 177.584 -0.167 0.000 1.061 208 A CA -0.787 51.221 52.037 -0.049 0.000 0.689 208 A CB 0.715 19.711 19.000 -0.007 0.000 1.280 208 A HN 0.181 nan 8.150 nan 0.000 0.406 209 I N 2.001 122.409 120.570 -0.270 0.000 2.315 209 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 209 I C -0.200 175.458 176.117 -0.765 0.000 1.006 209 I CA -0.277 60.737 61.300 -0.477 0.000 1.265 209 I CB 1.213 38.957 38.000 -0.428 0.000 1.387 209 I HN 0.709 nan 8.210 nan 0.000 0.475 210 D N 6.890 126.772 120.400 -0.863 0.000 2.359 210 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 210 D C 0.081 176.118 176.300 -0.438 0.000 1.264 210 D CA 0.092 53.603 54.000 -0.815 0.000 0.911 210 D CB 0.206 40.437 40.800 -0.949 0.000 1.056 210 D HN 0.274 nan 8.370 nan 0.000 0.499 211 H N 4.086 123.076 119.070 -0.132 0.000 2.511 211 H HA 0.230 4.786 4.556 -0.000 0.000 0.346 211 H C -1.448 173.771 175.328 -0.180 0.000 1.128 211 H CA -1.492 54.515 56.048 -0.069 0.000 1.342 211 H CB 1.142 30.870 29.762 -0.057 0.000 1.470 211 H HN 0.426 nan 8.280 nan 0.000 0.546 212 P HA 0.103 nan 4.420 nan 0.000 0.263 212 P C 0.460 177.625 177.300 -0.226 0.000 1.448 212 P CA 0.130 63.111 63.100 -0.198 0.000 0.983 212 P CB 0.007 31.497 31.700 -0.350 0.000 1.481 213 F N 0.501 120.479 119.950 0.046 0.000 2.416 213 F HA 0.296 4.823 4.527 -0.000 0.000 0.296 213 F C 1.901 177.535 175.800 -0.277 0.000 1.099 213 F CA 0.989 58.938 58.000 -0.084 0.000 1.427 213 F CB -1.100 37.798 39.000 -0.171 0.000 1.079 213 F HN 0.090 nan 8.300 nan 0.000 0.536 214 G N 1.044 109.671 108.800 -0.289 0.000 2.182 214 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 214 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 214 G C -0.217 174.414 174.900 -0.449 0.000 1.042 214 G CA -0.272 44.344 45.100 -0.807 0.000 0.775 214 G HN 0.282 nan 8.290 nan 0.000 0.501 215 N N -0.698 117.852 118.700 -0.250 0.000 2.503 215 N HA 0.427 5.167 4.740 -0.000 0.000 0.267 215 N C 0.231 175.624 175.510 -0.194 0.000 1.214 215 N CA -0.116 52.871 53.050 -0.105 0.000 0.959 215 N CB 1.659 40.237 38.487 0.153 0.000 1.142 215 N HN 0.116 nan 8.380 nan 0.000 0.455 216 V N 1.894 121.776 119.914 -0.054 0.000 2.347 216 V HA 0.252 4.372 4.120 -0.000 0.000 0.280 216 V C -0.593 175.604 176.094 0.171 0.000 1.021 216 V CA -0.791 61.481 62.300 -0.047 0.000 0.847 216 V CB 0.417 32.197 31.823 -0.071 0.000 0.990 216 V HN 0.503 nan 8.190 nan 0.000 0.444 217 W N 3.246 124.490 121.300 -0.094 0.000 2.417 217 W HA 0.649 5.309 4.660 -0.000 0.000 0.317 217 W C 0.670 177.124 176.519 -0.108 0.000 1.121 217 W CA -0.950 56.333 57.345 -0.103 0.000 1.208 217 W CB 1.461 30.873 29.460 -0.080 0.000 1.253 217 W HN 0.653 nan 8.180 nan 0.000 0.533 218 T N -0.708 113.903 114.554 0.096 0.000 2.949 218 T HA 0.272 4.622 4.350 -0.000 0.000 0.287 218 T C 0.583 175.269 174.700 -0.024 0.000 1.034 218 T CA -0.834 61.283 62.100 0.029 0.000 1.018 218 T CB 1.412 70.294 68.868 0.022 0.000 1.135 218 T HN 0.378 nan 8.240 nan 0.000 0.532 219 N N 0.471 119.163 118.700 -0.013 0.000 2.346 219 N HA 0.114 4.854 4.740 -0.000 0.000 0.225 219 N C -0.468 175.182 175.510 0.234 0.000 1.144 219 N CA -0.361 52.681 53.050 -0.012 0.000 0.837 219 N CB -0.479 37.992 38.487 -0.025 0.000 1.069 219 N HN 0.679 nan 8.380 nan 0.000 0.487 220 I N 1.309 122.027 120.570 0.246 0.000 2.306 220 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 220 I C 0.096 176.314 176.117 0.169 0.000 1.036 220 I CA -0.763 60.642 61.300 0.176 0.000 1.221 220 I CB 0.316 38.354 38.000 0.064 0.000 1.385 220 I HN 0.111 nan 8.210 nan 0.000 0.472 221 H N 4.881 123.957 119.070 0.010 0.000 2.547 221 H HA 0.201 4.757 4.556 -0.000 0.000 0.362 221 H C 1.413 176.631 175.328 -0.183 0.000 1.181 221 H CA 0.011 55.889 56.048 -0.284 0.000 1.376 221 H CB 1.058 30.568 29.762 -0.419 0.000 1.488 221 H HN 0.508 nan 8.280 nan 0.000 0.583 222 R N 0.557 120.785 120.500 -0.453 0.000 2.159 222 R HA -0.231 4.108 4.340 -0.000 0.000 0.249 222 R C 1.774 178.074 176.300 0.001 0.000 1.136 222 R CA 2.550 58.539 56.100 -0.185 0.000 0.951 222 R CB -0.951 29.213 30.300 -0.226 0.000 0.876 222 R HN 0.812 nan 8.270 nan 0.000 0.440 223 T N -2.099 112.541 114.554 0.143 0.000 3.155 223 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 223 T C 1.247 175.962 174.700 0.025 0.000 1.160 223 T CA 1.317 63.452 62.100 0.057 0.000 1.075 223 T CB -0.087 68.790 68.868 0.014 0.000 0.921 223 T HN 0.284 nan 8.240 nan 0.000 0.533 224 D N 0.684 121.105 120.400 0.036 0.000 2.259 224 D HA 0.193 4.833 4.640 -0.000 0.000 0.216 224 D C 2.070 178.373 176.300 0.005 0.000 0.961 224 D CA 0.485 54.499 54.000 0.023 0.000 0.878 224 D CB 0.051 40.878 40.800 0.044 0.000 1.009 224 D HN 0.388 nan 8.370 nan 0.000 0.490 225 L N 0.702 121.919 121.223 -0.009 0.000 2.156 225 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 225 L C 2.288 179.149 176.870 -0.015 0.000 1.095 225 L CA 0.871 55.699 54.840 -0.021 0.000 0.770 225 L CB -0.113 41.918 42.059 -0.047 0.000 0.914 225 L HN -0.062 nan 8.230 nan 0.000 0.439 226 E N 0.220 120.414 120.200 -0.010 0.000 2.106 226 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 226 E C 2.179 178.775 176.600 -0.006 0.000 0.984 226 E CA 0.820 57.216 56.400 -0.006 0.000 0.806 226 E CB 0.130 29.828 29.700 -0.004 0.000 0.750 226 E HN 0.169 nan 8.360 nan 0.000 0.458 227 K N -0.383 120.014 120.400 -0.005 0.000 2.209 227 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 227 K C 1.111 177.709 176.600 -0.004 0.000 1.048 227 K CA 1.201 57.485 56.287 -0.005 0.000 0.940 227 K CB 0.055 32.553 32.500 -0.004 0.000 0.729 227 K HN 0.102 nan 8.250 nan 0.000 0.451 228 A N -0.831 121.986 122.820 -0.004 0.000 2.503 228 A HA 0.356 4.676 4.320 -0.000 0.000 0.263 228 A C 0.996 178.577 177.584 -0.006 0.000 1.258 228 A CA 0.627 52.662 52.037 -0.004 0.000 0.936 228 A CB 0.394 19.392 19.000 -0.003 0.000 1.070 228 A HN 0.428 nan 8.150 nan 0.000 0.522 229 G N -0.029 108.767 108.800 -0.006 0.000 2.345 229 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 229 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 229 G C 0.258 175.154 174.900 -0.007 0.000 1.058 229 G CA -0.121 44.975 45.100 -0.006 0.000 0.632 229 G HN 0.522 nan 8.290 nan 0.000 0.508 230 I N 2.671 123.234 120.570 -0.012 0.000 2.906 230 I HA 0.373 4.543 4.170 -0.000 0.000 0.301 230 I C 1.216 177.320 176.117 -0.021 0.000 1.221 230 I CA 1.544 62.831 61.300 -0.021 0.000 1.435 230 I CB 0.320 38.302 38.000 -0.031 0.000 1.345 230 I HN 0.559 nan 8.210 nan 0.000 0.558 231 G N 4.405 113.196 108.800 -0.016 0.000 2.687 231 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 231 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 231 G C -1.471 173.439 174.900 0.017 0.000 1.420 231 G CA -0.804 44.303 45.100 0.012 0.000 0.796 231 G HN 0.286 nan 8.290 nan 0.000 0.485 232 Y N 0.580 120.858 120.300 -0.036 0.000 2.916 232 Y HA 0.220 4.770 4.550 -0.000 0.000 0.344 232 Y C 1.736 177.623 175.900 -0.021 0.000 1.282 232 Y CA 2.581 60.662 58.100 -0.031 0.000 1.604 232 Y CB 0.631 39.069 38.460 -0.036 0.000 1.207 232 Y HN 1.396 nan 8.280 nan 0.000 0.561 233 G N 1.646 110.465 108.800 0.031 0.000 2.238 233 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 233 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 233 G C 0.247 175.143 174.900 -0.008 0.000 0.996 233 G CA -0.324 44.794 45.100 0.031 0.000 0.632 233 G HN 1.062 nan 8.290 nan 0.000 0.503 234 A N 0.306 123.107 122.820 -0.032 0.000 2.425 234 A HA 0.724 5.044 4.320 -0.000 0.000 0.249 234 A C 0.655 178.219 177.584 -0.033 0.000 1.084 234 A CA 0.274 52.294 52.037 -0.029 0.000 0.781 234 A CB 0.246 19.226 19.000 -0.034 0.000 1.019 234 A HN 0.500 nan 8.150 nan 0.000 0.490 235 R N 0.649 121.139 120.500 -0.016 0.000 2.389 235 R HA 0.512 4.852 4.340 -0.000 0.000 0.295 235 R C -0.736 175.557 176.300 -0.010 0.000 1.075 235 R CA 0.399 56.494 56.100 -0.009 0.000 1.005 235 R CB 0.321 30.621 30.300 0.000 0.000 0.987 235 R HN 0.636 nan 8.270 nan 0.000 0.452 236 L N 3.123 124.343 121.223 -0.005 0.000 2.409 236 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 236 L C -0.258 176.626 176.870 0.023 0.000 0.980 236 L CA -0.760 54.079 54.840 -0.002 0.000 0.826 236 L CB 2.145 44.190 42.059 -0.023 0.000 1.268 236 L HN 0.474 nan 8.230 nan 0.000 0.407 237 R N 3.579 124.092 120.500 0.023 0.000 2.246 237 R HA 0.519 4.859 4.340 -0.000 0.000 0.332 237 R C -1.469 174.859 176.300 0.048 0.000 0.974 237 R CA -0.676 55.447 56.100 0.039 0.000 0.837 237 R CB 1.210 31.522 30.300 0.020 0.000 1.145 237 R HN 0.427 nan 8.270 nan 0.000 0.467 238 L N 3.600 124.879 121.223 0.092 0.000 2.333 238 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 238 L C -1.149 175.815 176.870 0.157 0.000 1.004 238 L CA 0.100 55.000 54.840 0.101 0.000 0.820 238 L CB 2.271 44.380 42.059 0.083 0.000 1.247 238 L HN 0.500 nan 8.230 nan 0.000 0.416 239 T N 6.169 120.783 114.554 0.100 0.000 2.797 239 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 239 T C -0.427 174.329 174.700 0.094 0.000 0.991 239 T CA -0.357 61.794 62.100 0.086 0.000 0.979 239 T CB 1.088 69.973 68.868 0.029 0.000 0.943 239 T HN 0.465 nan 8.240 nan 0.000 0.444 240 L N 2.281 123.574 121.223 0.116 0.000 2.346 240 L HA 0.465 4.804 4.340 -0.000 0.000 0.274 240 L C 0.697 177.605 176.870 0.063 0.000 1.007 240 L CA -0.769 54.133 54.840 0.103 0.000 0.818 240 L CB 1.300 43.455 42.059 0.160 0.000 1.284 240 L HN 0.639 nan 8.230 nan 0.000 0.424 241 D N 2.065 122.495 120.400 0.050 0.000 3.070 241 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 241 D C 1.095 177.408 176.300 0.021 0.000 1.176 241 D CA 1.729 55.751 54.000 0.036 0.000 0.924 241 D CB -0.543 40.283 40.800 0.043 0.000 1.124 241 D HN 1.101 nan 8.370 nan 0.000 0.411 242 G N -2.726 106.085 108.800 0.018 0.000 2.143 242 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 242 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 242 G C 0.909 175.805 174.900 -0.007 0.000 0.991 242 G CA 0.888 45.991 45.100 0.006 0.000 0.689 242 G HN 0.790 nan 8.290 nan 0.000 0.522 243 V N -0.632 119.273 119.914 -0.014 0.000 3.442 243 V HA 0.367 4.487 4.120 -0.000 0.000 0.205 243 V C 1.380 177.425 176.094 -0.082 0.000 1.320 243 V CA 0.362 62.637 62.300 -0.040 0.000 1.306 243 V CB -0.099 31.703 31.823 -0.034 0.000 1.267 243 V HN 0.209 nan 8.190 nan 0.000 0.538 244 L N 4.543 125.709 121.223 -0.095 0.000 2.385 244 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 244 L C -2.377 174.323 176.870 -0.284 0.000 1.106 244 L CA -1.147 53.556 54.840 -0.229 0.000 0.856 244 L CB 0.716 42.648 42.059 -0.212 0.000 1.186 244 L HN 0.250 nan 8.230 nan 0.000 0.453 245 P HA 0.510 nan 4.420 nan 0.000 0.284 245 P C -1.149 175.755 177.300 -0.659 0.000 1.258 245 P CA -0.362 62.547 63.100 -0.320 0.000 0.824 245 P CB 1.316 32.897 31.700 -0.199 0.000 1.038 246 F N -0.685 119.248 119.950 -0.028 0.000 2.645 246 F HA 0.494 5.021 4.527 -0.000 0.000 0.310 246 F C 0.118 175.914 175.800 -0.006 0.000 1.102 246 F CA -0.524 57.468 58.000 -0.012 0.000 0.952 246 F CB 2.465 41.466 39.000 0.001 0.000 1.326 246 F HN 0.203 nan 8.300 nan 0.000 0.456 247 E N 1.256 121.573 120.200 0.196 0.000 2.307 247 E HA 0.729 5.079 4.350 -0.000 0.000 0.280 247 E C -1.553 175.098 176.600 0.086 0.000 0.900 247 E CA -0.761 55.701 56.400 0.102 0.000 0.790 247 E CB 2.347 32.080 29.700 0.054 0.000 1.261 247 E HN 0.765 nan 8.360 nan 0.000 0.405 248 A N 3.408 126.263 122.820 0.059 0.000 2.608 248 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 248 A C -2.922 174.668 177.584 0.010 0.000 1.066 248 A CA -1.266 50.795 52.037 0.042 0.000 0.676 248 A CB 1.580 20.614 19.000 0.058 0.000 1.277 248 A HN 0.306 nan 8.150 nan 0.000 0.413 249 P HA 0.372 nan 4.420 nan 0.000 0.278 249 P C -0.604 176.657 177.300 -0.065 0.000 1.238 249 P CA -0.320 62.765 63.100 -0.025 0.000 0.794 249 P CB 0.664 32.360 31.700 -0.007 0.000 0.955 250 L N 3.591 124.728 121.223 -0.144 0.000 2.500 250 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 250 L C 0.644 177.305 176.870 -0.349 0.000 1.149 250 L CA 1.162 55.815 54.840 -0.312 0.000 0.897 250 L CB -0.877 40.897 42.059 -0.476 0.000 1.178 250 L HN 0.605 nan 8.230 nan 0.000 0.473 251 T N 2.412 116.840 114.554 -0.210 0.000 2.864 251 T HA 0.661 5.011 4.350 -0.000 0.000 0.289 251 T C -2.295 172.515 174.700 0.183 0.000 1.082 251 T CA -1.396 60.732 62.100 0.046 0.000 1.009 251 T CB 1.716 70.603 68.868 0.030 0.000 1.234 251 T HN 0.300 nan 8.240 nan 0.000 0.526 252 P HA 0.206 nan 4.420 nan 0.000 0.216 252 P C 0.551 177.743 177.300 -0.179 0.000 1.154 252 P CA 0.712 63.871 63.100 0.099 0.000 0.857 252 P CB 0.134 31.843 31.700 0.016 0.000 0.787 253 T N -2.537 111.856 114.554 -0.269 0.000 2.901 253 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 253 T C 0.311 174.730 174.700 -0.469 0.000 1.084 253 T CA -0.660 61.107 62.100 -0.556 0.000 1.008 253 T CB 0.391 69.045 68.868 -0.357 0.000 1.170 253 T HN -0.289 nan 8.240 nan 0.000 0.509 254 F N 1.396 121.195 119.950 -0.252 0.000 2.202 254 F HA 0.091 4.618 4.527 -0.000 0.000 0.301 254 F C 2.595 178.337 175.800 -0.097 0.000 1.082 254 F CA 0.971 58.858 58.000 -0.187 0.000 1.313 254 F CB -0.903 37.977 39.000 -0.201 0.000 1.024 254 F HN 0.613 nan 8.300 nan 0.000 0.495 255 A N -0.583 122.284 122.820 0.078 0.000 2.119 255 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 255 A C 1.917 179.514 177.584 0.022 0.000 1.152 255 A CA 1.038 53.105 52.037 0.049 0.000 0.708 255 A CB -0.669 18.352 19.000 0.035 0.000 0.805 255 A HN 0.293 nan 8.150 nan 0.000 0.460 256 D N 0.170 120.569 120.400 -0.001 0.000 2.351 256 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 256 D C 1.849 178.161 176.300 0.020 0.000 0.968 256 D CA 1.032 55.034 54.000 0.003 0.000 0.899 256 D CB 0.104 40.900 40.800 -0.008 0.000 0.907 256 D HN 0.485 nan 8.370 nan 0.000 0.514 257 A N 0.196 123.036 122.820 0.033 0.000 2.167 257 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 257 A C 1.527 179.136 177.584 0.042 0.000 1.151 257 A CA 1.420 53.484 52.037 0.046 0.000 0.735 257 A CB 0.082 19.122 19.000 0.067 0.000 0.802 257 A HN 0.339 nan 8.150 nan 0.000 0.467 258 G N -0.546 108.275 108.800 0.036 0.000 2.936 258 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.237 258 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.237 258 G C -0.371 174.548 174.900 0.031 0.000 1.403 258 G CA -0.118 45.000 45.100 0.031 0.000 1.011 258 G HN 0.359 nan 8.290 nan 0.000 0.568 259 E N 0.930 121.148 120.200 0.031 0.000 2.437 259 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 259 E C 0.864 177.483 176.600 0.031 0.000 1.030 259 E CA -0.102 56.315 56.400 0.029 0.000 0.934 259 E CB 0.602 30.319 29.700 0.029 0.000 0.943 259 E HN 0.465 nan 8.360 nan 0.000 0.444 260 I N 1.419 122.003 120.570 0.024 0.000 2.821 260 I HA -0.139 4.030 4.170 -0.000 0.000 0.294 260 I C 1.535 177.665 176.117 0.023 0.000 1.210 260 I CA 1.645 62.956 61.300 0.019 0.000 1.430 260 I CB -0.054 37.954 38.000 0.012 0.000 1.356 260 I HN 0.840 nan 8.210 nan 0.000 0.563 261 G N 4.026 112.838 108.800 0.021 0.000 2.213 261 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.236 261 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.236 261 G C 0.222 175.155 174.900 0.055 0.000 0.991 261 G CA -0.484 44.635 45.100 0.031 0.000 0.629 261 G HN 0.560 nan 8.290 nan 0.000 0.517 262 N N 1.315 120.050 118.700 0.057 0.000 2.492 262 N HA 0.386 5.126 4.740 -0.000 0.000 0.260 262 N C 0.769 176.332 175.510 0.089 0.000 1.215 262 N CA -0.215 52.879 53.050 0.074 0.000 0.923 262 N CB 0.497 39.021 38.487 0.063 0.000 1.092 262 N HN 0.204 nan 8.380 nan 0.000 0.448 263 I N 1.385 122.020 120.570 0.109 0.000 2.648 263 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 263 I C 0.663 176.845 176.117 0.108 0.000 1.153 263 I CA -0.273 61.097 61.300 0.116 0.000 1.426 263 I CB -0.421 37.674 38.000 0.158 0.000 1.381 263 I HN 0.444 nan 8.210 nan 0.000 0.571 264 A N 7.829 130.727 122.820 0.130 0.000 2.414 264 A HA 0.838 5.158 4.320 -0.000 0.000 0.306 264 A C -0.699 177.007 177.584 0.203 0.000 1.054 264 A CA -0.550 51.575 52.037 0.146 0.000 0.724 264 A CB 1.451 20.538 19.000 0.145 0.000 1.267 264 A HN 0.580 nan 8.150 nan 0.000 0.418 265 I N 2.345 123.002 120.570 0.146 0.000 2.465 265 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 265 I C -0.569 175.606 176.117 0.096 0.000 1.014 265 I CA -0.572 60.782 61.300 0.089 0.000 1.093 265 I CB 1.586 39.576 38.000 -0.017 0.000 1.267 265 I HN 0.879 nan 8.210 nan 0.000 0.431 266 Y N 4.110 124.332 120.300 -0.130 0.000 2.896 266 Y HA 0.744 5.294 4.550 -0.000 0.000 0.317 266 Y C -1.768 174.033 175.900 -0.165 0.000 1.444 266 Y CA -1.441 56.551 58.100 -0.181 0.000 1.084 266 Y CB 1.097 39.460 38.460 -0.163 0.000 1.382 266 Y HN 0.190 nan 8.280 nan 0.000 0.471 267 L N 3.126 124.319 121.223 -0.051 0.000 2.307 267 L HA 0.405 4.744 4.340 -0.000 0.000 0.284 267 L C -0.695 176.144 176.870 -0.053 0.000 1.023 267 L CA -0.973 53.769 54.840 -0.164 0.000 0.810 267 L CB 1.394 43.405 42.059 -0.081 0.000 1.231 267 L HN 0.780 nan 8.230 nan 0.000 0.423 268 N N 0.329 118.865 118.700 -0.274 0.000 2.354 268 N HA -0.038 4.702 4.740 -0.000 0.000 0.246 268 N C 0.771 176.207 175.510 -0.123 0.000 1.285 268 N CA -0.353 52.590 53.050 -0.179 0.000 0.925 268 N CB 0.465 38.483 38.487 -0.781 0.000 1.174 268 N HN 0.545 nan 8.380 nan 0.000 0.478 269 S N -0.954 114.725 115.700 -0.034 0.000 2.977 269 S HA -0.085 4.385 4.470 -0.000 0.000 0.241 269 S C 0.435 175.023 174.600 -0.021 0.000 0.994 269 S CA 0.064 58.270 58.200 0.011 0.000 1.054 269 S CB -0.887 62.374 63.200 0.102 0.000 0.818 269 S HN 0.780 nan 8.310 nan 0.000 0.534 270 R N -1.746 118.684 120.500 -0.116 0.000 2.471 270 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 270 R C 1.094 177.323 176.300 -0.119 0.000 0.875 270 R CA 0.091 56.155 56.100 -0.061 0.000 1.102 270 R CB -0.545 29.749 30.300 -0.010 0.000 1.749 270 R HN 0.639 nan 8.270 nan 0.000 0.487 271 G N 1.046 109.700 108.800 -0.243 0.000 2.134 271 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.209 271 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.209 271 G C -0.601 173.826 174.900 -0.788 0.000 0.993 271 G CA -0.192 44.619 45.100 -0.482 0.000 0.669 271 G HN 0.255 nan 8.290 nan 0.000 0.519 272 Y N -1.084 118.952 120.300 -0.441 0.000 2.457 272 Y HA 0.659 5.209 4.550 -0.000 0.000 0.333 272 Y C 0.646 176.322 175.900 -0.374 0.000 1.119 272 Y CA -1.284 56.596 58.100 -0.367 0.000 1.143 272 Y CB 1.435 39.740 38.460 -0.259 0.000 1.230 272 Y HN 0.168 nan 8.280 nan 0.000 0.469 273 L N 2.447 123.600 121.223 -0.116 0.000 2.584 273 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 273 L C -0.344 176.386 176.870 -0.234 0.000 1.195 273 L CA 0.940 55.667 54.840 -0.187 0.000 0.920 273 L CB -0.533 41.463 42.059 -0.106 0.000 1.173 273 L HN 0.609 nan 8.230 nan 0.000 0.489 274 S N 5.337 120.773 115.700 -0.441 0.000 2.667 274 S HA 0.765 5.235 4.470 -0.000 0.000 0.292 274 S C -0.934 173.419 174.600 -0.412 0.000 1.126 274 S CA -0.609 57.311 58.200 -0.466 0.000 0.881 274 S CB 1.897 64.654 63.200 -0.737 0.000 1.132 274 S HN 0.690 nan 8.310 nan 0.000 0.492 275 I N 0.308 120.792 120.570 -0.143 0.000 2.827 275 I HA 0.802 4.972 4.170 -0.000 0.000 0.298 275 I C -1.512 174.685 176.117 0.133 0.000 1.235 275 I CA -0.402 60.893 61.300 -0.008 0.000 1.021 275 I CB 1.720 39.616 38.000 -0.174 0.000 1.259 275 I HN 0.890 nan 8.210 nan 0.000 0.427 276 A N 5.834 128.765 122.820 0.185 0.000 2.540 276 A HA 0.733 5.052 4.320 -0.000 0.000 0.291 276 A C -1.561 176.076 177.584 0.089 0.000 1.083 276 A CA -0.800 51.327 52.037 0.151 0.000 0.650 276 A CB 1.559 20.762 19.000 0.339 0.000 1.292 276 A HN 0.713 nan 8.150 nan 0.000 0.435 277 R N 0.186 120.692 120.500 0.010 0.000 2.674 277 R HA 0.456 4.796 4.340 -0.000 0.000 0.266 277 R C -0.371 175.914 176.300 -0.025 0.000 1.016 277 R CA -0.834 55.277 56.100 0.017 0.000 1.062 277 R CB 0.826 31.127 30.300 0.003 0.000 1.142 277 R HN 0.741 nan 8.270 nan 0.000 0.517 278 N N 0.788 119.498 118.700 0.017 0.000 2.430 278 N HA 0.104 4.844 4.740 -0.000 0.000 0.265 278 N C -0.192 175.281 175.510 -0.062 0.000 1.100 278 N CA 0.667 53.718 53.050 0.003 0.000 0.961 278 N CB 0.902 39.427 38.487 0.063 0.000 1.075 278 N HN 0.740 nan 8.380 nan 0.000 0.478 279 A N 1.660 124.390 122.820 -0.149 0.000 2.748 279 A HA 0.069 4.389 4.320 -0.000 0.000 0.297 279 A C 0.219 177.764 177.584 -0.064 0.000 1.508 279 A CA 1.404 53.376 52.037 -0.108 0.000 0.799 279 A CB -2.036 16.937 19.000 -0.045 0.000 1.011 279 A HN 1.319 nan 8.150 nan 0.000 0.500 280 A N -1.223 121.544 122.820 -0.087 0.000 2.609 280 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 280 A C -0.065 177.471 177.584 -0.081 0.000 1.096 280 A CA 0.316 52.322 52.037 -0.052 0.000 0.684 280 A CB 0.642 19.623 19.000 -0.030 0.000 1.282 280 A HN 1.165 nan 8.150 nan 0.000 0.412 281 S N 0.401 116.057 115.700 -0.073 0.000 2.475 281 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 281 S C 0.807 175.300 174.600 -0.177 0.000 1.198 281 S CA -0.396 57.709 58.200 -0.159 0.000 1.063 281 S CB 1.183 64.303 63.200 -0.133 0.000 0.972 281 S HN 0.773 nan 8.310 nan 0.000 0.486 282 L N 4.496 125.597 121.223 -0.203 0.000 2.145 282 L HA 0.282 4.622 4.340 -0.000 0.000 0.201 282 L C 2.201 178.998 176.870 -0.122 0.000 1.075 282 L CA 1.596 56.369 54.840 -0.112 0.000 0.773 282 L CB -0.930 41.069 42.059 -0.101 0.000 0.936 282 L HN 0.739 nan 8.230 nan 0.000 0.451 283 A N -1.049 121.587 122.820 -0.306 0.000 1.898 283 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 283 A C 2.062 179.554 177.584 -0.152 0.000 1.181 283 A CA 1.717 53.604 52.037 -0.250 0.000 0.620 283 A CB -0.946 17.817 19.000 -0.395 0.000 0.819 283 A HN 0.517 nan 8.150 nan 0.000 0.442 284 Y N 0.057 120.300 120.300 -0.095 0.000 2.163 284 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 284 Y C -0.218 175.572 175.900 -0.184 0.000 1.136 284 Y CA 1.024 59.021 58.100 -0.172 0.000 1.147 284 Y CB -2.133 36.239 38.460 -0.145 0.000 0.987 284 Y HN 0.306 nan 8.280 nan 0.000 0.509 285 P HA -0.105 nan 4.420 nan 0.000 0.226 285 P C 0.338 177.595 177.300 -0.071 0.000 1.153 285 P CA 1.489 64.504 63.100 -0.141 0.000 0.777 285 P CB -0.116 31.362 31.700 -0.370 0.000 0.794 286 Y N -3.180 117.227 120.300 0.178 0.000 2.507 286 Y HA 0.238 4.787 4.550 -0.000 0.000 0.254 286 Y C 0.237 176.299 175.900 0.271 0.000 1.171 286 Y CA -0.917 57.307 58.100 0.206 0.000 1.238 286 Y CB -1.407 37.156 38.460 0.170 0.000 1.148 286 Y HN -0.018 nan 8.280 nan 0.000 0.525 287 H N -0.395 118.798 119.070 0.204 0.000 2.677 287 H HA -0.164 4.392 4.556 -0.000 0.000 0.321 287 H C -0.630 174.788 175.328 0.151 0.000 1.171 287 H CA 0.087 56.233 56.048 0.163 0.000 1.139 287 H CB -1.849 27.987 29.762 0.124 0.000 1.515 287 H HN 0.262 nan 8.280 nan 0.000 0.423 288 L N 0.699 122.035 121.223 0.189 0.000 2.326 288 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 288 L C 0.612 177.535 176.870 0.088 0.000 1.092 288 L CA -0.282 54.640 54.840 0.137 0.000 0.810 288 L CB 0.910 43.037 42.059 0.113 0.000 1.153 288 L HN 0.080 nan 8.230 nan 0.000 0.439 289 K N 2.180 122.626 120.400 0.077 0.000 2.385 289 K HA 0.270 4.589 4.320 -0.000 0.000 0.248 289 K C -0.772 175.847 176.600 0.032 0.000 0.955 289 K CA -0.899 55.425 56.287 0.061 0.000 0.816 289 K CB 2.112 34.658 32.500 0.077 0.000 1.250 289 K HN 0.520 nan 8.250 nan 0.000 0.434 290 E N 0.157 120.369 120.200 0.021 0.000 2.652 290 E HA -0.003 4.347 4.350 -0.000 0.000 0.255 290 E C 0.564 177.172 176.600 0.013 0.000 0.952 290 E CA 1.536 57.940 56.400 0.007 0.000 0.947 290 E CB 0.004 29.707 29.700 0.006 0.000 0.912 290 E HN 0.765 nan 8.360 nan 0.000 0.489 291 G N 3.688 112.492 108.800 0.005 0.000 2.213 291 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 291 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 291 G C 0.309 175.219 174.900 0.016 0.000 0.992 291 G CA 0.132 45.236 45.100 0.007 0.000 0.632 291 G HN 0.530 nan 8.290 nan 0.000 0.511 292 M N 2.425 122.040 119.600 0.024 0.000 2.238 292 M HA 0.402 4.881 4.480 -0.000 0.000 0.347 292 M C 1.434 177.750 176.300 0.027 0.000 1.173 292 M CA 0.388 55.706 55.300 0.031 0.000 1.147 292 M CB 0.956 33.583 32.600 0.044 0.000 1.547 292 M HN 0.587 nan 8.290 nan 0.000 0.455 293 S N 2.106 117.822 115.700 0.027 0.000 2.558 293 S HA 0.430 4.900 4.470 -0.000 0.000 0.288 293 S C -0.278 174.340 174.600 0.031 0.000 1.318 293 S CA -0.699 57.516 58.200 0.025 0.000 1.056 293 S CB 0.481 63.695 63.200 0.022 0.000 0.853 293 S HN 0.766 nan 8.310 nan 0.000 0.505 294 A N 3.556 126.393 122.820 0.028 0.000 2.375 294 A HA 0.654 4.973 4.320 -0.000 0.000 0.291 294 A C -0.140 177.461 177.584 0.028 0.000 1.160 294 A CA -0.885 51.171 52.037 0.032 0.000 0.747 294 A CB 0.991 20.007 19.000 0.027 0.000 1.170 294 A HN 0.947 nan 8.150 nan 0.000 0.458 295 R N 2.438 122.957 120.500 0.031 0.000 2.494 295 R HA 0.696 5.036 4.340 -0.000 0.000 0.305 295 R C -1.960 174.355 176.300 0.025 0.000 0.959 295 R CA -0.343 55.771 56.100 0.024 0.000 0.864 295 R CB 1.826 32.138 30.300 0.021 0.000 1.159 295 R HN 0.594 nan 8.270 nan 0.000 0.446 296 V N 4.913 124.836 119.914 0.016 0.000 2.540 296 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 296 V C -1.086 175.012 176.094 0.005 0.000 1.035 296 V CA -0.327 61.979 62.300 0.010 0.000 0.873 296 V CB 1.765 33.586 31.823 -0.002 0.000 0.992 296 V HN 1.001 nan 8.190 nan 0.000 0.428 297 E N 5.790 125.994 120.200 0.005 0.000 2.340 297 E HA 0.805 5.155 4.350 -0.000 0.000 0.273 297 E C -0.560 176.039 176.600 -0.001 0.000 0.891 297 E CA -0.900 55.501 56.400 0.001 0.000 0.757 297 E CB 2.339 32.040 29.700 0.002 0.000 1.231 297 E HN 0.802 nan 8.360 nan 0.000 0.439 298 A N 0.000 122.817 122.820 -0.005 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486