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 3dc0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PSIKSGTILH AWNWSFNTLK NNMKDIHDAG YTAIQTSPIN QVKEGNKGDK DATA SEQUENCE SMGNWYWLYQ PTSYQIGNRY LGSEEEFKEM CAAAEEYGVK VIVDAVINHT DATA SEQUENCE TSDYAAISNE IKSISNWTHG NTQIKNWSDR WDVTQNSLLG LYDWNTQNTQ DATA SEQUENCE VQSYLKRFLE RALNDGADGF RYDAAKHIEL PDDGNYGSQF WPNITNTSAE DATA SEQUENCE FQYGEILQDS ASRDAAYANY MNVTASNYGH SIRSALKNRN LSVSNISHYA DATA SEQUENCE SDVSADKLVT WVESHDTYAN DDEESTWMSD DDIRLGWAVI ASRSGSTPLF DATA SEQUENCE FSRPDGGGNG VRFPGKTQIG DRGSALFEDQ AIVAVNTFHN VMAGQPEELS DATA SEQUENCE NPNGNNQIFM NQRGSKGVVL ANAGSSSVSI NASTKLPDGS YDNKAGTGSF DATA SEQUENCE QVRDGKLTGT INARSVAVLY PD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.004 0.000 1.155 4 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 4 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 5 S N -1.160 114.531 115.700 -0.015 0.000 2.588 5 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 5 S C 1.058 175.621 174.600 -0.061 0.000 1.130 5 S CA -0.621 57.566 58.200 -0.023 0.000 0.855 5 S CB 1.160 64.349 63.200 -0.020 0.000 1.116 5 S HN 0.182 nan 8.310 nan 0.000 0.472 6 I N 0.861 121.376 120.570 -0.090 0.000 2.163 6 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 6 I C 2.682 178.556 176.117 -0.405 0.000 1.085 6 I CA 1.777 62.953 61.300 -0.207 0.000 1.347 6 I CB -0.424 37.452 38.000 -0.206 0.000 1.044 6 I HN 0.770 nan 8.210 nan 0.000 0.408 7 K N 1.693 121.822 120.400 -0.451 0.000 2.074 7 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 7 K C 2.079 178.561 176.600 -0.198 0.000 1.048 7 K CA 2.332 58.356 56.287 -0.439 0.000 0.926 7 K CB -0.515 31.911 32.500 -0.125 0.000 0.713 7 K HN 0.429 nan 8.250 nan 0.000 0.444 8 S N -1.651 113.988 115.700 -0.102 0.000 2.562 8 S HA 0.174 4.644 4.470 -0.000 0.000 0.221 8 S C 1.076 175.741 174.600 0.109 0.000 0.975 8 S CA 0.019 58.203 58.200 -0.027 0.000 0.918 8 S CB -0.095 63.075 63.200 -0.051 0.000 0.772 8 S HN 0.365 nan 8.310 nan 0.000 0.531 9 G N 1.012 109.850 108.800 0.064 0.000 2.857 9 G HA2 0.578 4.538 3.960 -0.000 0.000 0.217 9 G HA3 0.578 4.538 3.960 -0.000 0.000 0.217 9 G C -0.546 174.320 174.900 -0.058 0.000 1.357 9 G CA -0.159 45.009 45.100 0.114 0.000 1.033 9 G HN 0.466 nan 8.290 nan 0.000 0.571 10 T N -1.726 112.786 114.554 -0.069 0.000 2.888 10 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 10 T C -0.528 174.301 174.700 0.215 0.000 1.017 10 T CA -0.692 61.419 62.100 0.019 0.000 1.022 10 T CB 1.635 70.594 68.868 0.151 0.000 1.013 10 T HN 0.273 nan 8.240 nan 0.000 0.465 11 I N 2.843 123.570 120.570 0.260 0.000 2.441 11 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 11 I C -0.478 175.737 176.117 0.163 0.000 0.994 11 I CA -1.466 59.949 61.300 0.191 0.000 1.144 11 I CB 1.262 39.342 38.000 0.132 0.000 1.314 11 I HN 0.671 nan 8.210 nan 0.000 0.445 12 L N 6.411 127.544 121.223 -0.150 0.000 2.264 12 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 12 L C -0.056 176.677 176.870 -0.228 0.000 1.044 12 L CA 0.029 54.566 54.840 -0.505 0.000 0.807 12 L CB 0.402 41.737 42.059 -1.207 0.000 1.192 12 L HN 0.568 nan 8.230 nan 0.000 0.425 13 H N 5.106 124.058 119.070 -0.196 0.000 2.908 13 H HA 0.418 4.974 4.556 -0.000 0.000 0.269 13 H C 0.046 175.148 175.328 -0.377 0.000 1.303 13 H CA -0.418 55.552 56.048 -0.129 0.000 1.341 13 H CB 0.864 30.686 29.762 0.101 0.000 1.519 13 H HN 0.912 nan 8.280 nan 0.000 0.505 14 A N 5.752 128.254 122.820 -0.530 0.000 3.029 14 A HA -0.084 4.235 4.320 -0.000 0.000 0.251 14 A C -0.054 177.130 177.584 -0.668 0.000 1.749 14 A CA -0.565 50.627 52.037 -1.408 0.000 1.386 14 A CB -1.161 16.971 19.000 -1.446 0.000 1.043 14 A HN 0.819 nan 8.150 nan 0.000 0.638 15 W N 2.021 122.917 121.300 -0.675 0.000 2.520 15 W HA 0.017 4.677 4.660 -0.000 0.000 0.337 15 W C 0.291 176.809 176.519 -0.001 0.000 1.406 15 W CA 1.212 58.297 57.345 -0.434 0.000 1.318 15 W CB -0.331 28.825 29.460 -0.506 0.000 1.338 15 W HN 0.768 nan 8.180 nan 0.000 0.570 16 N N 2.241 120.740 118.700 -0.335 0.000 2.900 16 N HA -0.248 4.492 4.740 -0.000 0.000 0.240 16 N C -0.716 174.789 175.510 -0.010 0.000 0.953 16 N CA 1.642 54.495 53.050 -0.329 0.000 0.950 16 N CB -1.795 36.306 38.487 -0.644 0.000 1.102 16 N HN 0.452 nan 8.380 nan 0.000 0.593 17 W N 2.614 123.788 121.300 -0.211 0.000 2.210 17 W HA 0.316 4.976 4.660 -0.000 0.000 0.330 17 W C 1.402 177.822 176.519 -0.164 0.000 1.334 17 W CA -0.773 56.474 57.345 -0.163 0.000 1.227 17 W CB -0.016 29.361 29.460 -0.139 0.000 1.178 17 W HN 0.085 nan 8.180 nan 0.000 0.560 18 S N 2.102 117.824 115.700 0.037 0.000 2.600 18 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 18 S C 0.916 175.528 174.600 0.021 0.000 1.325 18 S CA -0.401 57.733 58.200 -0.110 0.000 1.002 18 S CB 0.556 63.700 63.200 -0.094 0.000 0.921 18 S HN 0.283 nan 8.310 nan 0.000 0.554 19 F N 1.359 121.384 119.950 0.126 0.000 2.126 19 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 19 F C 2.428 178.283 175.800 0.091 0.000 1.096 19 F CA 1.180 59.258 58.000 0.130 0.000 1.255 19 F CB -1.501 37.593 39.000 0.158 0.000 0.997 19 F HN 0.505 nan 8.300 nan 0.000 0.479 20 N N -0.150 118.692 118.700 0.237 0.000 2.084 20 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 20 N C 1.900 177.475 175.510 0.108 0.000 1.030 20 N CA 1.957 55.092 53.050 0.142 0.000 0.849 20 N CB -1.061 37.480 38.487 0.089 0.000 1.012 20 N HN 0.227 nan 8.380 nan 0.000 0.423 21 T N 2.059 116.665 114.554 0.086 0.000 2.684 21 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 21 T C 2.177 176.965 174.700 0.147 0.000 1.036 21 T CA 0.761 62.893 62.100 0.053 0.000 1.148 21 T CB -0.351 68.509 68.868 -0.013 0.000 0.863 21 T HN 0.128 nan 8.240 nan 0.000 0.436 22 L N 0.616 121.985 121.223 0.244 0.000 2.017 22 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 22 L C 2.711 179.681 176.870 0.167 0.000 1.073 22 L CA 1.487 56.486 54.840 0.265 0.000 0.745 22 L CB -0.392 41.810 42.059 0.238 0.000 0.894 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 K N 0.347 120.833 120.400 0.143 0.000 2.103 23 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 23 K C 1.605 178.261 176.600 0.093 0.000 1.048 23 K CA 1.955 58.304 56.287 0.102 0.000 0.930 23 K CB -0.118 32.436 32.500 0.090 0.000 0.716 23 K HN 0.456 nan 8.250 nan 0.000 0.444 24 N N 0.001 118.753 118.700 0.086 0.000 2.457 24 N HA -0.034 4.705 4.740 -0.000 0.000 0.180 24 N C 0.691 176.241 175.510 0.067 0.000 1.050 24 N CA 0.303 53.392 53.050 0.066 0.000 0.906 24 N CB 0.166 38.678 38.487 0.043 0.000 0.968 24 N HN 0.216 nan 8.380 nan 0.000 0.445 25 N N 0.140 118.897 118.700 0.094 0.000 2.203 25 N HA 0.088 4.828 4.740 -0.000 0.000 0.207 25 N C 0.900 176.467 175.510 0.095 0.000 1.130 25 N CA -0.045 53.075 53.050 0.116 0.000 0.861 25 N CB 0.390 38.986 38.487 0.182 0.000 1.005 25 N HN 0.134 nan 8.380 nan 0.000 0.507 26 M N 1.732 121.366 119.600 0.056 0.000 2.106 26 M HA -0.159 4.321 4.480 -0.000 0.000 0.259 26 M C 2.086 178.264 176.300 -0.202 0.000 1.068 26 M CA 1.634 56.940 55.300 0.010 0.000 1.100 26 M CB -0.296 32.355 32.600 0.086 0.000 1.351 26 M HN 0.014 nan 8.290 nan 0.000 0.404 27 K N -0.637 119.524 120.400 -0.399 0.000 2.025 27 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 27 K C 1.531 178.001 176.600 -0.215 0.000 1.049 27 K CA 1.716 57.566 56.287 -0.729 0.000 0.933 27 K CB -0.163 32.019 32.500 -0.530 0.000 0.714 27 K HN 0.271 nan 8.250 nan 0.000 0.438 28 D N 0.971 121.354 120.400 -0.029 0.000 2.144 28 D HA -0.146 4.493 4.640 -0.000 0.000 0.199 28 D C 1.976 178.404 176.300 0.213 0.000 0.984 28 D CA 0.869 54.930 54.000 0.102 0.000 0.834 28 D CB -0.032 40.881 40.800 0.189 0.000 0.955 28 D HN 0.211 nan 8.370 nan 0.000 0.465 29 I N 1.075 121.792 120.570 0.245 0.000 2.127 29 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 29 I C 2.430 178.706 176.117 0.265 0.000 1.075 29 I CA 1.350 62.835 61.300 0.308 0.000 1.334 29 I CB -1.361 36.730 38.000 0.152 0.000 1.040 29 I HN 0.238 nan 8.210 nan 0.000 0.405 30 H N 1.526 120.629 119.070 0.054 0.000 2.353 30 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 30 H C 1.385 176.731 175.328 0.030 0.000 1.090 30 H CA 1.818 57.891 56.048 0.042 0.000 1.327 30 H CB 0.082 29.833 29.762 -0.019 0.000 1.383 30 H HN 0.305 nan 8.280 nan 0.000 0.508 31 D N 0.496 120.908 120.400 0.020 0.000 2.310 31 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 31 D C 1.934 178.179 176.300 -0.090 0.000 0.965 31 D CA 0.838 54.818 54.000 -0.035 0.000 0.879 31 D CB -0.179 40.640 40.800 0.031 0.000 0.921 31 D HN 0.483 nan 8.370 nan 0.000 0.510 32 A N -0.123 122.666 122.820 -0.052 0.000 2.123 32 A HA 0.355 4.674 4.320 -0.000 0.000 0.214 32 A C 1.850 179.226 177.584 -0.348 0.000 1.152 32 A CA 1.213 53.172 52.037 -0.131 0.000 0.728 32 A CB -0.016 19.044 19.000 0.100 0.000 0.814 32 A HN 0.257 nan 8.150 nan 0.000 0.464 33 G N -2.731 105.887 108.800 -0.303 0.000 2.163 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 33 G C -0.147 174.565 174.900 -0.314 0.000 0.991 33 G CA 0.044 44.951 45.100 -0.322 0.000 0.653 33 G HN 0.383 nan 8.290 nan 0.000 0.518 34 Y N 0.690 120.973 120.300 -0.029 0.000 2.304 34 Y HA 0.516 5.066 4.550 -0.000 0.000 0.328 34 Y C 1.953 177.857 175.900 0.006 0.000 1.123 34 Y CA 0.569 58.672 58.100 0.004 0.000 1.218 34 Y CB 1.362 39.824 38.460 0.003 0.000 1.207 34 Y HN 0.026 nan 8.280 nan 0.000 0.495 35 T N 1.328 115.977 114.554 0.159 0.000 2.978 35 T HA 0.312 4.661 4.350 -0.000 0.000 0.262 35 T C 0.457 175.216 174.700 0.099 0.000 1.063 35 T CA 1.038 63.198 62.100 0.099 0.000 1.140 35 T CB 0.023 68.919 68.868 0.047 0.000 0.886 35 T HN 0.693 nan 8.240 nan 0.000 0.470 36 A N 0.886 123.768 122.820 0.104 0.000 2.594 36 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 36 A C -1.488 176.115 177.584 0.032 0.000 1.105 36 A CA -0.879 51.196 52.037 0.063 0.000 0.694 36 A CB 1.334 20.359 19.000 0.041 0.000 1.291 36 A HN 0.238 nan 8.150 nan 0.000 0.410 37 I N -0.853 119.713 120.570 -0.007 0.000 2.892 37 I HA 0.708 4.878 4.170 -0.000 0.000 0.306 37 I C -0.918 175.197 176.117 -0.004 0.000 1.078 37 I CA -0.579 60.672 61.300 -0.081 0.000 1.032 37 I CB 1.878 39.780 38.000 -0.162 0.000 1.229 37 I HN 0.891 nan 8.210 nan 0.000 0.435 38 Q N 4.353 124.157 119.800 0.007 0.000 2.325 38 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 38 Q C -0.785 175.297 176.000 0.138 0.000 1.020 38 Q CA -0.546 55.309 55.803 0.088 0.000 0.785 38 Q CB 1.551 30.333 28.738 0.073 0.000 1.259 38 Q HN 0.899 nan 8.270 nan 0.000 0.452 39 T N 0.588 115.245 114.554 0.171 0.000 2.788 39 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 39 T C 0.346 175.185 174.700 0.233 0.000 0.984 39 T CA -0.583 61.647 62.100 0.216 0.000 0.972 39 T CB 1.377 70.453 68.868 0.347 0.000 1.039 39 T HN 0.454 nan 8.240 nan 0.000 0.530 40 S N 1.683 117.491 115.700 0.181 0.000 2.707 40 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 40 S C -2.431 172.218 174.600 0.081 0.000 1.179 40 S CA -1.043 57.235 58.200 0.130 0.000 0.992 40 S CB 0.274 63.467 63.200 -0.012 0.000 1.030 40 S HN 0.630 nan 8.310 nan 0.000 0.554 41 P HA 0.019 nan 4.420 nan 0.000 0.261 41 P C 0.364 177.691 177.300 0.044 0.000 1.173 41 P CA 0.491 63.587 63.100 -0.006 0.000 0.760 41 P CB 0.030 31.624 31.700 -0.176 0.000 0.783 42 I N 0.295 120.935 120.570 0.116 0.000 3.956 42 I HA 0.137 4.307 4.170 -0.000 0.000 0.333 42 I C 0.706 176.874 176.117 0.085 0.000 1.302 42 I CA -0.304 61.083 61.300 0.145 0.000 1.122 42 I CB -0.299 37.682 38.000 -0.031 0.000 1.013 42 I HN 0.176 nan 8.210 nan 0.000 0.405 43 N N 1.997 120.696 118.700 -0.001 0.000 2.379 43 N HA 0.048 4.787 4.740 -0.000 0.000 0.260 43 N C -0.446 174.977 175.510 -0.144 0.000 1.254 43 N CA -0.467 52.490 53.050 -0.156 0.000 0.958 43 N CB 0.692 38.846 38.487 -0.555 0.000 1.208 43 N HN 0.330 nan 8.380 nan 0.000 0.532 44 Q N 0.275 119.965 119.800 -0.184 0.000 2.297 44 Q HA 0.291 4.631 4.340 -0.000 0.000 0.267 44 Q C -0.388 175.525 176.000 -0.145 0.000 1.006 44 Q CA -0.553 55.172 55.803 -0.129 0.000 0.896 44 Q CB 0.548 29.218 28.738 -0.113 0.000 1.186 44 Q HN 0.524 nan 8.270 nan 0.000 0.392 45 V N 0.649 120.523 119.914 -0.068 0.000 3.155 45 V HA 0.559 4.679 4.120 -0.000 0.000 0.313 45 V C -0.841 175.254 176.094 0.002 0.000 1.162 45 V CA -1.284 61.006 62.300 -0.018 0.000 1.048 45 V CB 1.663 33.515 31.823 0.049 0.000 1.092 45 V HN 0.778 nan 8.190 nan 0.000 0.447 46 K N 1.000 121.431 120.400 0.051 0.000 2.349 46 K HA 0.241 4.561 4.320 -0.000 0.000 0.289 46 K C -0.035 176.507 176.600 -0.095 0.000 1.064 46 K CA 0.077 56.355 56.287 -0.017 0.000 0.947 46 K CB 0.386 32.925 32.500 0.065 0.000 1.007 46 K HN 0.838 nan 8.250 nan 0.000 0.478 47 E N 3.769 123.831 120.200 -0.231 0.000 2.028 47 E HA 0.097 4.446 4.350 -0.000 0.000 0.275 47 E C 0.452 176.627 176.600 -0.708 0.000 1.171 47 E CA -0.582 55.628 56.400 -0.317 0.000 1.186 47 E CB 0.650 30.149 29.700 -0.335 0.000 1.256 47 E HN 0.774 nan 8.360 nan 0.000 0.474 48 G N 1.763 109.603 108.800 -1.600 0.000 2.732 48 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.244 48 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.244 48 G C 0.531 174.789 174.900 -1.071 0.000 1.226 48 G CA -0.414 43.449 45.100 -2.061 0.000 0.860 48 G HN 0.596 nan 8.290 nan 0.000 0.583 49 N N -0.768 117.652 118.700 -0.466 0.000 2.727 49 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 49 N C 0.836 176.253 175.510 -0.155 0.000 1.048 49 N CA 1.480 54.455 53.050 -0.125 0.000 0.714 49 N CB -0.519 38.021 38.487 0.088 0.000 0.959 49 N HN 0.855 nan 8.380 nan 0.000 0.544 50 K N -0.986 119.288 120.400 -0.210 0.000 3.016 50 K HA -0.224 4.096 4.320 -0.000 0.000 0.262 50 K C 0.826 177.317 176.600 -0.183 0.000 1.043 50 K CA 1.999 58.183 56.287 -0.172 0.000 0.761 50 K CB -1.597 30.841 32.500 -0.104 0.000 1.230 50 K HN 0.976 nan 8.250 nan 0.000 0.485 51 G N -0.164 108.490 108.800 -0.244 0.000 2.153 51 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 51 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 51 G C -0.153 174.689 174.900 -0.096 0.000 0.994 51 G CA 0.282 45.245 45.100 -0.228 0.000 0.698 51 G HN 0.717 nan 8.290 nan 0.000 0.521 52 D N 0.178 120.552 120.400 -0.043 0.000 2.525 52 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 52 D C 1.227 177.577 176.300 0.082 0.000 1.137 52 D CA 0.200 54.207 54.000 0.011 0.000 0.868 52 D CB 0.538 41.353 40.800 0.025 0.000 1.180 52 D HN 0.172 nan 8.370 nan 0.000 0.465 53 K N 1.910 122.343 120.400 0.055 0.000 2.458 53 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 53 K C 0.394 177.009 176.600 0.024 0.000 1.024 53 K CA -0.163 56.169 56.287 0.076 0.000 1.108 53 K CB -0.040 32.482 32.500 0.036 0.000 0.846 53 K HN 0.197 nan 8.250 nan 0.000 0.518 54 S N 1.959 117.669 115.700 0.016 0.000 2.558 54 S HA -0.050 4.420 4.470 -0.000 0.000 0.293 54 S C 1.367 175.914 174.600 -0.089 0.000 1.292 54 S CA -0.163 58.029 58.200 -0.014 0.000 1.063 54 S CB 0.478 63.683 63.200 0.007 0.000 0.831 54 S HN 0.156 nan 8.310 nan 0.000 0.499 55 M N 3.925 123.436 119.600 -0.148 0.000 2.195 55 M HA -0.073 4.407 4.480 -0.000 0.000 0.260 55 M C 2.079 178.029 176.300 -0.583 0.000 1.066 55 M CA 1.715 56.834 55.300 -0.300 0.000 1.089 55 M CB -1.098 31.410 32.600 -0.154 0.000 1.377 55 M HN 0.855 nan 8.290 nan 0.000 0.411 56 G N -0.575 107.816 108.800 -0.681 0.000 2.479 56 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 56 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 56 G C 1.287 176.178 174.900 -0.015 0.000 1.115 56 G CA 0.787 45.646 45.100 -0.402 0.000 0.757 56 G HN 0.492 nan 8.290 nan 0.000 0.560 57 N N 0.652 119.303 118.700 -0.082 0.000 2.370 57 N HA -0.001 4.739 4.740 -0.000 0.000 0.198 57 N C 1.807 177.020 175.510 -0.495 0.000 1.156 57 N CA 0.241 53.147 53.050 -0.242 0.000 0.839 57 N CB -0.229 38.287 38.487 0.048 0.000 0.989 57 N HN 0.781 nan 8.380 nan 0.000 0.468 58 W N 1.570 122.729 121.300 -0.233 0.000 2.341 58 W HA -0.268 4.392 4.660 -0.000 0.000 0.283 58 W C 1.183 177.657 176.519 -0.074 0.000 1.215 58 W CA 0.487 57.708 57.345 -0.207 0.000 1.211 58 W CB -1.392 28.095 29.460 0.045 0.000 1.131 58 W HN 0.172 nan 8.180 nan 0.000 0.552 59 Y N -1.935 117.686 120.300 -1.130 0.000 2.497 59 Y HA 0.000 4.550 4.550 -0.000 0.000 0.292 59 Y C 1.928 177.560 175.900 -0.446 0.000 1.137 59 Y CA 0.432 57.922 58.100 -1.016 0.000 1.285 59 Y CB -1.616 36.011 38.460 -1.388 0.000 0.991 59 Y HN -0.130 nan 8.280 nan 0.000 0.556 60 W N 0.706 121.534 121.300 -0.786 0.000 2.465 60 W HA -0.014 4.646 4.660 -0.000 0.000 0.268 60 W C 1.572 177.936 176.519 -0.258 0.000 1.242 60 W CA 0.495 57.563 57.345 -0.461 0.000 1.248 60 W CB -0.240 28.935 29.460 -0.475 0.000 1.118 60 W HN 0.097 nan 8.180 nan 0.000 0.587 61 L N -0.593 120.521 121.223 -0.183 0.000 2.633 61 L HA -0.165 4.175 4.340 -0.000 0.000 0.235 61 L C 0.634 177.289 176.870 -0.357 0.000 1.163 61 L CA 0.786 55.466 54.840 -0.267 0.000 0.859 61 L CB -0.381 41.437 42.059 -0.402 0.000 0.973 61 L HN 0.102 nan 8.230 nan 0.000 0.451 62 Y N -1.222 119.158 120.300 0.134 0.000 2.636 62 Y HA 0.233 4.783 4.550 -0.000 0.000 0.260 62 Y C 0.452 176.499 175.900 0.245 0.000 1.177 62 Y CA -0.359 57.871 58.100 0.217 0.000 1.209 62 Y CB 0.356 38.983 38.460 0.278 0.000 1.166 62 Y HN 0.108 nan 8.280 nan 0.000 0.531 63 Q N 1.323 121.284 119.800 0.268 0.000 2.798 63 Q HA 0.286 4.626 4.340 -0.000 0.000 0.250 63 Q C -2.707 173.391 176.000 0.162 0.000 1.006 63 Q CA -2.121 53.849 55.803 0.278 0.000 0.759 63 Q CB 1.355 30.289 28.738 0.327 0.000 1.201 63 Q HN 0.052 nan 8.270 nan 0.000 0.486 64 P HA -0.044 nan 4.420 nan 0.000 0.268 64 P C 0.485 177.759 177.300 -0.044 0.000 1.205 64 P CA 0.385 63.438 63.100 -0.078 0.000 0.771 64 P CB 1.029 32.619 31.700 -0.184 0.000 0.858 65 T N -2.018 112.464 114.554 -0.120 0.000 2.964 65 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 65 T C 0.480 175.113 174.700 -0.113 0.000 0.982 65 T CA 0.078 62.115 62.100 -0.105 0.000 0.959 65 T CB 0.065 68.876 68.868 -0.096 0.000 1.141 65 T HN 0.463 nan 8.240 nan 0.000 0.494 66 S N -0.640 114.973 115.700 -0.144 0.000 2.570 66 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 66 S C -1.772 172.702 174.600 -0.209 0.000 1.149 66 S CA -0.738 57.441 58.200 -0.035 0.000 0.837 66 S CB 1.070 64.251 63.200 -0.031 0.000 1.124 66 S HN 0.173 nan 8.310 nan 0.000 0.465 67 Y N 1.558 121.866 120.300 0.014 0.000 2.746 67 Y HA 0.403 4.953 4.550 -0.000 0.000 0.312 67 Y C 0.972 176.790 175.900 -0.136 0.000 1.117 67 Y CA -0.371 57.574 58.100 -0.258 0.000 1.324 67 Y CB 0.307 38.466 38.460 -0.502 0.000 1.173 67 Y HN 0.459 nan 8.280 nan 0.000 0.529 68 Q N 0.785 120.590 119.800 0.009 0.000 2.299 68 Q HA 0.297 4.637 4.340 -0.000 0.000 0.246 68 Q C -0.079 175.946 176.000 0.042 0.000 0.935 68 Q CA -0.248 55.588 55.803 0.055 0.000 0.887 68 Q CB 1.916 30.674 28.738 0.033 0.000 1.223 68 Q HN 0.404 nan 8.270 nan 0.000 0.439 69 I N 1.022 121.646 120.570 0.091 0.000 2.441 69 I HA 0.454 4.623 4.170 -0.000 0.000 0.287 69 I C 0.645 176.798 176.117 0.060 0.000 1.049 69 I CA 0.315 61.658 61.300 0.073 0.000 1.381 69 I CB 0.938 38.950 38.000 0.020 0.000 1.409 69 I HN 0.668 nan 8.210 nan 0.000 0.523 70 G N 4.599 113.450 108.800 0.085 0.000 2.627 70 G HA2 0.128 4.087 3.960 -0.000 0.000 0.680 70 G HA3 0.128 4.087 3.960 -0.000 0.000 0.680 70 G C -1.637 173.292 174.900 0.048 0.000 1.341 70 G CA -0.984 44.191 45.100 0.124 0.000 0.835 70 G HN 1.004 nan 8.290 nan 0.000 0.643 71 N N -0.639 118.079 118.700 0.031 0.000 2.859 71 N HA 0.457 5.197 4.740 -0.000 0.000 0.250 71 N C 0.788 176.215 175.510 -0.138 0.000 1.341 71 N CA -0.451 52.564 53.050 -0.057 0.000 0.881 71 N CB 1.179 39.660 38.487 -0.009 0.000 1.516 71 N HN 0.668 nan 8.380 nan 0.000 0.503 72 R N -0.465 119.858 120.500 -0.294 0.000 2.200 72 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 72 R C 0.220 176.274 176.300 -0.410 0.000 1.127 72 R CA 1.564 57.431 56.100 -0.389 0.000 0.989 72 R CB -0.291 29.688 30.300 -0.536 0.000 0.869 72 R HN 0.687 nan 8.270 nan 0.000 0.459 73 Y N -0.048 120.162 120.300 -0.149 0.000 2.243 73 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 73 Y C 1.958 177.709 175.900 -0.249 0.000 1.124 73 Y CA 0.941 58.934 58.100 -0.179 0.000 1.159 73 Y CB 0.031 38.386 38.460 -0.175 0.000 1.008 73 Y HN -0.012 nan 8.280 nan 0.000 0.527 74 L N -1.784 119.311 121.223 -0.213 0.000 2.609 74 L HA 0.493 4.832 4.340 -0.000 0.000 0.230 74 L C 0.931 177.387 176.870 -0.689 0.000 1.087 74 L CA 0.389 54.858 54.840 -0.618 0.000 0.874 74 L CB 0.031 41.444 42.059 -1.076 0.000 1.114 74 L HN 0.308 nan 8.230 nan 0.000 0.488 75 G N 0.399 109.056 108.800 -0.238 0.000 2.343 75 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.562 75 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.562 75 G C -0.581 174.507 174.900 0.313 0.000 1.269 75 G CA -0.283 44.872 45.100 0.092 0.000 1.011 75 G HN 0.185 nan 8.290 nan 0.000 0.498 76 S N -1.050 114.838 115.700 0.313 0.000 2.669 76 S HA 0.586 5.055 4.470 -0.000 0.000 0.270 76 S C 1.199 175.946 174.600 0.245 0.000 1.225 76 S CA 0.735 59.072 58.200 0.230 0.000 0.991 76 S CB 1.950 65.227 63.200 0.129 0.000 0.987 76 S HN 1.182 nan 8.310 nan 0.000 0.552 77 E N 0.076 120.361 120.200 0.142 0.000 2.153 77 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 77 E C 1.640 178.299 176.600 0.098 0.000 0.988 77 E CA 1.246 57.708 56.400 0.103 0.000 0.811 77 E CB -0.145 29.602 29.700 0.078 0.000 0.746 77 E HN 0.729 nan 8.360 nan 0.000 0.466 78 E N 1.141 121.389 120.200 0.080 0.000 2.047 78 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 78 E C 1.657 178.278 176.600 0.035 0.000 0.987 78 E CA 1.737 58.166 56.400 0.049 0.000 0.799 78 E CB -0.037 29.690 29.700 0.046 0.000 0.752 78 E HN 0.400 nan 8.360 nan 0.000 0.449 79 E N -0.778 119.474 120.200 0.087 0.000 2.150 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 79 E C 1.885 178.474 176.600 -0.018 0.000 0.985 79 E CA 0.788 57.254 56.400 0.111 0.000 0.814 79 E CB -0.307 29.551 29.700 0.264 0.000 0.752 79 E HN 0.300 nan 8.360 nan 0.000 0.466 80 F N 2.497 122.194 119.950 -0.421 0.000 2.146 80 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 80 F C 1.867 177.431 175.800 -0.394 0.000 1.096 80 F CA 1.414 58.869 58.000 -0.908 0.000 1.275 80 F CB 0.065 38.403 39.000 -1.104 0.000 1.008 80 F HN -0.230 nan 8.300 nan 0.000 0.480 81 K N 0.204 120.405 120.400 -0.332 0.000 2.097 81 K HA -0.173 4.146 4.320 -0.000 0.000 0.205 81 K C 1.967 178.407 176.600 -0.266 0.000 1.050 81 K CA 1.814 57.906 56.287 -0.324 0.000 0.938 81 K CB -0.367 32.067 32.500 -0.110 0.000 0.718 81 K HN 0.408 nan 8.250 nan 0.000 0.442 82 E N 0.756 120.858 120.200 -0.164 0.000 2.077 82 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 82 E C 2.048 178.580 176.600 -0.114 0.000 0.989 82 E CA 0.962 57.304 56.400 -0.098 0.000 0.800 82 E CB -0.054 29.627 29.700 -0.032 0.000 0.746 82 E HN 0.193 nan 8.360 nan 0.000 0.452 83 M N 0.845 120.353 119.600 -0.152 0.000 2.080 83 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 83 M C 2.190 178.380 176.300 -0.183 0.000 1.068 83 M CA 1.615 56.846 55.300 -0.114 0.000 1.109 83 M CB -0.711 31.846 32.600 -0.072 0.000 1.342 83 M HN 0.274 nan 8.290 nan 0.000 0.405 84 C N 0.578 119.655 119.300 -0.372 0.000 2.413 84 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 84 C C 3.024 177.909 174.990 -0.175 0.000 1.236 84 C CA 1.283 60.103 59.018 -0.330 0.000 1.735 84 C CB -1.557 25.889 27.740 -0.490 0.000 2.031 84 C HN 0.743 nan 8.230 nan 0.000 0.474 85 A N 0.515 123.239 122.820 -0.160 0.000 1.883 85 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 85 A C 2.387 179.940 177.584 -0.052 0.000 1.186 85 A CA 2.358 54.338 52.037 -0.096 0.000 0.624 85 A CB -1.081 17.868 19.000 -0.086 0.000 0.822 85 A HN 0.619 nan 8.150 nan 0.000 0.444 86 A N -0.316 122.487 122.820 -0.028 0.000 1.940 86 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 86 A C 2.473 180.114 177.584 0.096 0.000 1.176 86 A CA 2.251 54.312 52.037 0.040 0.000 0.631 86 A CB -0.945 18.091 19.000 0.059 0.000 0.814 86 A HN 1.119 nan 8.150 nan 0.000 0.446 87 A N -0.717 122.132 122.820 0.049 0.000 1.930 87 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 87 A C 1.988 179.616 177.584 0.073 0.000 1.175 87 A CA 1.614 53.700 52.037 0.081 0.000 0.627 87 A CB -0.441 18.572 19.000 0.021 0.000 0.815 87 A HN 0.641 nan 8.150 nan 0.000 0.443 88 E N -0.237 119.967 120.200 0.007 0.000 2.204 88 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 88 E C 1.553 178.127 176.600 -0.043 0.000 0.989 88 E CA 0.777 57.169 56.400 -0.015 0.000 0.824 88 E CB -0.006 29.669 29.700 -0.043 0.000 0.756 88 E HN 0.553 nan 8.360 nan 0.000 0.477 89 E N -0.395 119.760 120.200 -0.074 0.000 2.204 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 89 E C 0.677 177.043 176.600 -0.390 0.000 0.990 89 E CA 0.964 57.228 56.400 -0.226 0.000 0.821 89 E CB 0.017 29.553 29.700 -0.274 0.000 0.750 89 E HN 0.477 nan 8.360 nan 0.000 0.477 90 Y N -0.533 119.710 120.300 -0.095 0.000 2.584 90 Y HA 0.293 4.842 4.550 -0.000 0.000 0.254 90 Y C 1.380 177.211 175.900 -0.114 0.000 1.177 90 Y CA 0.196 58.173 58.100 -0.205 0.000 1.216 90 Y CB 0.976 39.306 38.460 -0.216 0.000 1.172 90 Y HN 0.067 nan 8.280 nan 0.000 0.529 91 G N 1.084 109.918 108.800 0.056 0.000 2.179 91 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 91 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 91 G C 0.086 175.064 174.900 0.131 0.000 1.010 91 G CA 0.444 45.592 45.100 0.081 0.000 0.736 91 G HN 0.488 nan 8.290 nan 0.000 0.513 92 V N -2.284 117.719 119.914 0.150 0.000 2.481 92 V HA 0.820 4.940 4.120 -0.000 0.000 0.286 92 V C 0.358 176.493 176.094 0.067 0.000 1.042 92 V CA -1.507 60.874 62.300 0.135 0.000 0.928 92 V CB 1.622 33.545 31.823 0.166 0.000 0.986 92 V HN 0.151 nan 8.190 nan 0.000 0.462 93 K N 3.728 124.158 120.400 0.050 0.000 2.107 93 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 93 K C -0.712 175.894 176.600 0.009 0.000 1.012 93 K CA -0.482 55.817 56.287 0.019 0.000 0.920 93 K CB 1.919 34.432 32.500 0.021 0.000 1.033 93 K HN 0.656 nan 8.250 nan 0.000 0.478 94 V N 3.048 122.952 119.914 -0.016 0.000 2.487 94 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 94 V C -0.090 175.995 176.094 -0.015 0.000 1.028 94 V CA -0.767 61.526 62.300 -0.012 0.000 0.860 94 V CB 1.485 33.278 31.823 -0.051 0.000 0.991 94 V HN 0.537 nan 8.190 nan 0.000 0.427 95 I N 4.913 125.501 120.570 0.030 0.000 2.378 95 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 95 I C -0.441 175.709 176.117 0.054 0.000 0.992 95 I CA -0.808 60.501 61.300 0.014 0.000 1.154 95 I CB 2.065 40.145 38.000 0.134 0.000 1.315 95 I HN 0.258 nan 8.210 nan 0.000 0.448 96 V N 5.099 125.013 119.914 0.000 0.000 2.439 96 V HA 0.130 4.250 4.120 -0.000 0.000 0.282 96 V C 0.066 176.287 176.094 0.212 0.000 1.039 96 V CA -0.469 61.927 62.300 0.160 0.000 0.913 96 V CB 1.642 33.599 31.823 0.223 0.000 0.983 96 V HN 0.624 nan 8.190 nan 0.000 0.460 97 D N 4.583 125.102 120.400 0.198 0.000 2.344 97 D HA 0.306 4.946 4.640 -0.000 0.000 0.253 97 D C 0.050 176.497 176.300 0.246 0.000 1.255 97 D CA 0.025 54.139 54.000 0.190 0.000 0.894 97 D CB 1.221 42.150 40.800 0.215 0.000 1.067 97 D HN 0.666 nan 8.370 nan 0.000 0.492 98 A N 4.027 126.986 122.820 0.230 0.000 2.249 98 A HA 0.439 4.759 4.320 -0.000 0.000 0.314 98 A C -0.271 177.513 177.584 0.335 0.000 1.290 98 A CA -0.711 51.511 52.037 0.309 0.000 0.893 98 A CB 0.958 20.081 19.000 0.206 0.000 1.165 98 A HN 0.376 nan 8.150 nan 0.000 0.530 99 V N 5.428 125.526 119.914 0.307 0.000 2.247 99 V HA 0.159 4.278 4.120 -0.000 0.000 0.262 99 V C 0.770 177.025 176.094 0.269 0.000 1.096 99 V CA 0.151 62.609 62.300 0.264 0.000 0.895 99 V CB -0.341 31.619 31.823 0.229 0.000 1.141 99 V HN 0.866 nan 8.190 nan 0.000 0.478 100 I N 0.071 120.791 120.570 0.249 0.000 4.025 100 I HA 0.350 4.520 4.170 -0.000 0.000 0.336 100 I C 1.467 177.609 176.117 0.041 0.000 1.390 100 I CA 0.240 61.617 61.300 0.129 0.000 1.099 100 I CB 0.079 38.138 38.000 0.098 0.000 1.049 100 I HN 0.466 nan 8.210 nan 0.000 0.394 101 N N 1.521 120.271 118.700 0.085 0.000 2.395 101 N HA -0.045 4.694 4.740 -0.000 0.000 0.175 101 N C 0.576 176.297 175.510 0.351 0.000 1.029 101 N CA 0.873 54.004 53.050 0.135 0.000 0.897 101 N CB 0.231 38.867 38.487 0.248 0.000 0.991 101 N HN 0.680 nan 8.380 nan 0.000 0.441 102 H N -3.847 115.521 119.070 0.497 0.000 2.933 102 H HA 0.434 4.990 4.556 -0.000 0.000 0.310 102 H C -0.786 174.796 175.328 0.425 0.000 1.351 102 H CA -0.440 55.839 56.048 0.386 0.000 1.137 102 H CB 0.711 30.597 29.762 0.205 0.000 1.853 102 H HN 0.067 nan 8.280 nan 0.000 0.539 103 T N -2.462 112.346 114.554 0.424 0.000 2.676 103 T HA 0.288 4.638 4.350 -0.000 0.000 0.269 103 T C 0.354 175.277 174.700 0.372 0.000 0.952 103 T CA -0.350 61.950 62.100 0.334 0.000 1.040 103 T CB 1.413 70.357 68.868 0.126 0.000 1.352 103 T HN 0.697 nan 8.240 nan 0.000 0.554 104 T N 0.085 114.795 114.554 0.261 0.000 2.802 104 T HA 0.261 4.610 4.350 -0.000 0.000 0.305 104 T C 1.524 176.423 174.700 0.332 0.000 1.053 104 T CA 0.205 62.467 62.100 0.269 0.000 1.058 104 T CB 0.208 69.198 68.868 0.204 0.000 0.988 104 T HN 0.864 nan 8.240 nan 0.000 0.539 105 S N 1.047 116.927 115.700 0.300 0.000 2.501 105 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 105 S C 0.643 175.483 174.600 0.400 0.000 0.997 105 S CA -0.127 58.271 58.200 0.330 0.000 0.919 105 S CB 0.019 63.313 63.200 0.157 0.000 0.778 105 S HN 0.762 nan 8.310 nan 0.000 0.523 106 D N 1.141 121.717 120.400 0.294 0.000 2.402 106 D HA 0.114 4.754 4.640 -0.000 0.000 0.235 106 D C 0.499 176.907 176.300 0.179 0.000 1.226 106 D CA -0.548 53.591 54.000 0.232 0.000 0.918 106 D CB 0.012 40.909 40.800 0.161 0.000 1.043 106 D HN 0.271 nan 8.370 nan 0.000 0.506 107 Y N 3.979 124.342 120.300 0.104 0.000 2.151 107 Y HA -0.277 4.272 4.550 -0.000 0.000 0.284 107 Y C 2.104 177.960 175.900 -0.073 0.000 1.166 107 Y CA 2.223 60.266 58.100 -0.095 0.000 1.163 107 Y CB -0.055 38.355 38.460 -0.083 0.000 0.974 107 Y HN 0.492 nan 8.280 nan 0.000 0.511 108 A N 0.062 122.915 122.820 0.055 0.000 1.978 108 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 108 A C 2.345 179.863 177.584 -0.111 0.000 1.170 108 A CA 1.774 53.796 52.037 -0.026 0.000 0.636 108 A CB -1.345 17.681 19.000 0.042 0.000 0.810 108 A HN 0.579 nan 8.150 nan 0.000 0.448 109 A N -0.517 122.251 122.820 -0.086 0.000 2.067 109 A HA 0.249 4.568 4.320 -0.000 0.000 0.217 109 A C 1.004 178.492 177.584 -0.160 0.000 1.156 109 A CA 0.071 52.050 52.037 -0.097 0.000 0.683 109 A CB -0.430 18.545 19.000 -0.042 0.000 0.808 109 A HN 0.474 nan 8.150 nan 0.000 0.455 110 I N 2.129 122.548 120.570 -0.252 0.000 2.683 110 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 110 I C 1.013 176.925 176.117 -0.342 0.000 1.175 110 I CA -0.149 60.947 61.300 -0.339 0.000 1.429 110 I CB 0.759 38.433 38.000 -0.543 0.000 1.371 110 I HN 0.368 nan 8.210 nan 0.000 0.569 111 S N 3.877 119.410 115.700 -0.278 0.000 2.585 111 S HA 0.103 4.573 4.470 -0.000 0.000 0.273 111 S C 0.741 175.168 174.600 -0.288 0.000 1.339 111 S CA -0.531 57.532 58.200 -0.227 0.000 1.028 111 S CB 0.707 63.819 63.200 -0.147 0.000 0.906 111 S HN 0.688 nan 8.310 nan 0.000 0.528 112 N N 1.045 119.613 118.700 -0.219 0.000 2.289 112 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 112 N C 1.780 177.156 175.510 -0.224 0.000 1.016 112 N CA 1.016 53.938 53.050 -0.213 0.000 0.872 112 N CB -0.187 38.220 38.487 -0.134 0.000 0.973 112 N HN 0.891 nan 8.380 nan 0.000 0.433 113 E N 1.375 121.466 120.200 -0.182 0.000 2.114 113 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 113 E C 1.949 178.362 176.600 -0.312 0.000 1.008 113 E CA 1.340 57.646 56.400 -0.157 0.000 0.810 113 E CB -0.055 29.617 29.700 -0.046 0.000 0.739 113 E HN 0.590 nan 8.360 nan 0.000 0.456 114 I N -2.070 118.234 120.570 -0.443 0.000 2.867 114 I HA -0.015 4.155 4.170 -0.000 0.000 0.265 114 I C 1.868 177.456 176.117 -0.882 0.000 1.162 114 I CA 0.427 61.302 61.300 -0.709 0.000 1.471 114 I CB 0.017 37.556 38.000 -0.769 0.000 1.123 114 I HN -0.115 nan 8.210 nan 0.000 0.440 115 K N 1.664 121.615 120.400 -0.748 0.000 2.211 115 K HA -0.088 4.231 4.320 -0.000 0.000 0.203 115 K C 2.218 178.680 176.600 -0.229 0.000 1.050 115 K CA 1.600 57.550 56.287 -0.561 0.000 0.945 115 K CB -0.151 32.137 32.500 -0.354 0.000 0.732 115 K HN 0.589 nan 8.250 nan 0.000 0.451 116 S N 0.795 116.367 115.700 -0.213 0.000 2.474 116 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 116 S C 0.874 175.444 174.600 -0.050 0.000 0.997 116 S CA 0.325 58.467 58.200 -0.097 0.000 0.949 116 S CB -0.459 62.683 63.200 -0.095 0.000 0.766 116 S HN 0.134 nan 8.310 nan 0.000 0.517 117 I N 3.959 124.478 120.570 -0.084 0.000 2.363 117 I HA 0.103 4.272 4.170 -0.000 0.000 0.292 117 I C 0.501 176.726 176.117 0.181 0.000 1.075 117 I CA -0.416 60.902 61.300 0.030 0.000 1.333 117 I CB 0.448 38.464 38.000 0.027 0.000 1.415 117 I HN 0.255 nan 8.210 nan 0.000 0.502 118 S N 4.745 120.529 115.700 0.140 0.000 2.560 118 S HA 0.027 4.497 4.470 -0.000 0.000 0.284 118 S C 0.676 175.380 174.600 0.173 0.000 1.327 118 S CA -0.561 57.730 58.200 0.153 0.000 1.055 118 S CB 0.516 63.772 63.200 0.094 0.000 0.868 118 S HN 0.810 nan 8.310 nan 0.000 0.506 119 N N 1.164 119.948 118.700 0.139 0.000 2.725 119 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 119 N C 0.239 175.813 175.510 0.108 0.000 1.031 119 N CA 1.087 54.180 53.050 0.071 0.000 0.720 119 N CB -1.230 37.300 38.487 0.072 0.000 0.930 119 N HN 0.906 nan 8.380 nan 0.000 0.543 120 W N -1.622 119.705 121.300 0.044 0.000 3.003 120 W HA 0.322 4.981 4.660 -0.000 0.000 0.257 120 W C 0.180 176.709 176.519 0.018 0.000 1.308 120 W CA 0.719 58.103 57.345 0.065 0.000 1.529 120 W CB -0.153 29.302 29.460 -0.008 0.000 1.115 120 W HN 0.238 nan 8.180 nan 0.000 0.659 121 T N -0.299 113.728 114.554 -0.879 0.000 2.903 121 T HA 0.315 4.664 4.350 -0.000 0.000 0.299 121 T C -0.044 174.425 174.700 -0.386 0.000 1.093 121 T CA -0.451 61.103 62.100 -0.911 0.000 1.002 121 T CB 1.521 69.299 68.868 -1.816 0.000 1.127 121 T HN 0.106 nan 8.240 nan 0.000 0.488 122 H N 1.665 120.567 119.070 -0.280 0.000 2.551 122 H HA 0.380 4.935 4.556 -0.000 0.000 0.266 122 H C 1.435 176.638 175.328 -0.210 0.000 0.977 122 H CA -0.012 55.918 56.048 -0.197 0.000 1.163 122 H CB 0.261 29.918 29.762 -0.175 0.000 1.381 122 H HN 1.015 nan 8.280 nan 0.000 0.581 123 G N 1.653 110.373 108.800 -0.133 0.000 2.500 123 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.209 123 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.209 123 G C -0.441 174.282 174.900 -0.296 0.000 1.283 123 G CA -0.194 44.824 45.100 -0.136 0.000 0.960 123 G HN 0.457 nan 8.290 nan 0.000 0.528 124 N N -1.073 117.356 118.700 -0.453 0.000 2.451 124 N HA 0.255 4.994 4.740 -0.000 0.000 0.271 124 N C 0.027 175.335 175.510 -0.338 0.000 1.410 124 N CA 0.423 53.122 53.050 -0.585 0.000 0.884 124 N CB 0.538 38.340 38.487 -1.142 0.000 1.332 124 N HN 0.572 nan 8.380 nan 0.000 0.498 125 T N 1.269 115.679 114.554 -0.240 0.000 2.775 125 T HA 0.050 4.400 4.350 -0.000 0.000 0.287 125 T C 0.191 174.781 174.700 -0.183 0.000 0.909 125 T CA -0.020 61.975 62.100 -0.175 0.000 1.081 125 T CB 0.400 69.189 68.868 -0.131 0.000 0.891 125 T HN 0.293 nan 8.240 nan 0.000 0.544 126 Q N 3.477 123.182 119.800 -0.159 0.000 2.283 126 Q HA 0.086 4.425 4.340 -0.000 0.000 0.301 126 Q C 0.189 176.092 176.000 -0.163 0.000 1.063 126 Q CA 0.001 55.716 55.803 -0.146 0.000 0.952 126 Q CB 0.295 28.980 28.738 -0.088 0.000 1.166 126 Q HN 0.596 nan 8.270 nan 0.000 0.381 127 I N 4.078 124.501 120.570 -0.244 0.000 2.993 127 I HA -0.245 3.925 4.170 -0.000 0.000 0.301 127 I C 1.141 177.119 176.117 -0.231 0.000 1.229 127 I CA 1.037 62.118 61.300 -0.366 0.000 1.435 127 I CB 0.337 37.888 38.000 -0.749 0.000 1.328 127 I HN 0.786 nan 8.210 nan 0.000 0.584 128 K N 2.579 122.860 120.400 -0.199 0.000 2.424 128 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 128 K C 0.318 176.906 176.600 -0.021 0.000 1.190 128 K CA 0.050 56.303 56.287 -0.056 0.000 0.935 128 K CB 0.361 32.852 32.500 -0.015 0.000 1.087 128 K HN 0.477 nan 8.250 nan 0.000 0.524 129 N N 0.041 118.681 118.700 -0.102 0.000 2.524 129 N HA 0.063 4.803 4.740 -0.000 0.000 0.261 129 N C -0.633 174.824 175.510 -0.089 0.000 0.998 129 N CA -0.392 52.653 53.050 -0.008 0.000 0.915 129 N CB 0.550 39.055 38.487 0.031 0.000 1.187 129 N HN 0.059 nan 8.380 nan 0.000 0.507 130 W N 1.949 123.279 121.300 0.049 0.000 2.961 130 W HA 0.101 4.761 4.660 -0.000 0.000 0.240 130 W C 1.583 178.138 176.519 0.061 0.000 1.305 130 W CA 0.021 57.400 57.345 0.058 0.000 1.465 130 W CB 0.272 29.765 29.460 0.055 0.000 1.135 130 W HN 0.479 nan 8.180 nan 0.000 0.688 131 S N -1.533 114.284 115.700 0.194 0.000 2.517 131 S HA -0.044 4.426 4.470 -0.000 0.000 0.214 131 S C 0.410 175.078 174.600 0.113 0.000 0.991 131 S CA -0.025 58.265 58.200 0.151 0.000 0.906 131 S CB 0.005 63.282 63.200 0.128 0.000 0.789 131 S HN 0.104 nan 8.310 nan 0.000 0.513 132 D N 2.002 122.451 120.400 0.082 0.000 2.393 132 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 132 D C 0.934 177.272 176.300 0.064 0.000 1.192 132 D CA -0.180 53.873 54.000 0.087 0.000 0.882 132 D CB 0.437 41.293 40.800 0.093 0.000 1.038 132 D HN -0.113 nan 8.370 nan 0.000 0.499 133 R N 2.914 123.485 120.500 0.118 0.000 2.117 133 R HA -0.205 4.134 4.340 -0.000 0.000 0.243 133 R C 1.746 178.027 176.300 -0.032 0.000 1.143 133 R CA 1.070 57.246 56.100 0.126 0.000 0.968 133 R CB -0.649 29.818 30.300 0.278 0.000 0.863 133 R HN 0.627 nan 8.270 nan 0.000 0.444 134 W N 1.816 122.923 121.300 -0.322 0.000 2.354 134 W HA -0.201 4.458 4.660 -0.000 0.000 0.315 134 W C 1.820 178.075 176.519 -0.440 0.000 1.206 134 W CA 1.763 58.641 57.345 -0.777 0.000 1.290 134 W CB -0.601 28.465 29.460 -0.656 0.000 1.152 134 W HN 0.095 nan 8.180 nan 0.000 0.489 135 D N -0.250 119.942 120.400 -0.346 0.000 2.117 135 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 135 D C 2.206 178.190 176.300 -0.526 0.000 0.987 135 D CA 2.006 55.660 54.000 -0.576 0.000 0.829 135 D CB -0.375 40.322 40.800 -0.171 0.000 0.961 135 D HN 0.084 nan 8.370 nan 0.000 0.460 136 V N 0.137 119.846 119.914 -0.342 0.000 2.392 136 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 136 V C 2.469 178.525 176.094 -0.064 0.000 1.059 136 V CA 2.307 64.472 62.300 -0.225 0.000 1.051 136 V CB -0.723 31.038 31.823 -0.103 0.000 0.658 136 V HN 0.514 nan 8.190 nan 0.000 0.455 137 T N -4.176 110.274 114.554 -0.172 0.000 3.022 137 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 137 T C 1.471 176.049 174.700 -0.202 0.000 1.060 137 T CA 0.105 62.160 62.100 -0.076 0.000 1.013 137 T CB 0.276 69.161 68.868 0.029 0.000 0.982 137 T HN 0.346 nan 8.240 nan 0.000 0.508 138 Q N 0.514 119.975 119.800 -0.565 0.000 2.317 138 Q HA 0.410 4.750 4.340 -0.000 0.000 0.220 138 Q C 0.123 175.801 176.000 -0.536 0.000 0.873 138 Q CA 0.151 55.540 55.803 -0.689 0.000 0.936 138 Q CB 0.412 28.373 28.738 -1.295 0.000 1.105 138 Q HN 0.505 nan 8.270 nan 0.000 0.520 139 N N -0.161 118.237 118.700 -0.504 0.000 2.619 139 N HA 0.197 4.937 4.740 -0.000 0.000 0.294 139 N C -0.753 174.602 175.510 -0.258 0.000 1.279 139 N CA -0.334 52.492 53.050 -0.373 0.000 0.867 139 N CB 1.447 39.666 38.487 -0.445 0.000 1.329 139 N HN -0.155 nan 8.380 nan 0.000 0.557 140 S N 0.530 116.084 115.700 -0.243 0.000 2.548 140 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 140 S C -0.334 174.117 174.600 -0.247 0.000 1.315 140 S CA -0.558 57.505 58.200 -0.227 0.000 1.050 140 S CB -0.125 62.927 63.200 -0.246 0.000 0.918 140 S HN 0.354 nan 8.310 nan 0.000 0.497 141 L N 7.266 128.329 121.223 -0.267 0.000 2.268 141 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 141 L C 0.457 177.221 176.870 -0.177 0.000 1.064 141 L CA 0.416 55.102 54.840 -0.256 0.000 0.824 141 L CB -0.452 41.351 42.059 -0.427 0.000 1.202 141 L HN 0.969 nan 8.230 nan 0.000 0.433 142 L N 4.886 126.070 121.223 -0.066 0.000 4.884 142 L HA -0.299 4.041 4.340 -0.000 0.000 0.430 142 L C 1.189 178.006 176.870 -0.089 0.000 1.087 142 L CA 0.697 55.504 54.840 -0.055 0.000 1.033 142 L CB -2.047 39.971 42.059 -0.068 0.000 2.030 142 L HN 1.033 nan 8.230 nan 0.000 0.762 143 G N -0.845 107.876 108.800 -0.132 0.000 2.184 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 143 G C 0.103 174.904 174.900 -0.164 0.000 0.995 143 G CA 0.025 45.033 45.100 -0.153 0.000 0.651 143 G HN 0.192 nan 8.290 nan 0.000 0.511 144 L N 1.626 122.769 121.223 -0.135 0.000 2.433 144 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 144 L C 0.787 177.657 176.870 -0.000 0.000 1.128 144 L CA -0.954 53.866 54.840 -0.033 0.000 0.875 144 L CB 0.062 41.998 42.059 -0.204 0.000 1.171 144 L HN 0.155 nan 8.230 nan 0.000 0.463 145 Y N 1.948 122.289 120.300 0.067 0.000 2.881 145 Y HA -0.151 4.399 4.550 -0.000 0.000 0.335 145 Y C 0.691 176.588 175.900 -0.005 0.000 1.263 145 Y CA 0.325 58.433 58.100 0.014 0.000 1.572 145 Y CB -0.039 38.482 38.460 0.102 0.000 1.237 145 Y HN 0.513 nan 8.280 nan 0.000 0.568 146 D N 3.546 123.947 120.400 0.001 0.000 2.295 146 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 146 D C -0.986 175.225 176.300 -0.149 0.000 1.154 146 D CA -0.306 53.687 54.000 -0.012 0.000 0.857 146 D CB 0.394 41.174 40.800 -0.033 0.000 1.117 146 D HN 0.349 nan 8.370 nan 0.000 0.468 147 W N 2.873 124.112 121.300 -0.102 0.000 2.223 147 W HA 0.037 4.697 4.660 -0.000 0.000 0.334 147 W C 1.106 177.268 176.519 -0.597 0.000 1.334 147 W CA -0.453 56.798 57.345 -0.156 0.000 1.246 147 W CB 0.342 29.757 29.460 -0.076 0.000 1.184 147 W HN 0.344 nan 8.180 nan 0.000 0.563 148 N N 2.222 120.839 118.700 -0.139 0.000 2.895 148 N HA -0.036 4.704 4.740 -0.000 0.000 0.277 148 N C 1.189 176.680 175.510 -0.031 0.000 1.185 148 N CA 0.350 53.208 53.050 -0.321 0.000 1.106 148 N CB 0.144 38.636 38.487 0.009 0.000 1.422 148 N HN 0.452 nan 8.380 nan 0.000 0.521 149 T N -0.528 113.930 114.554 -0.160 0.000 2.977 149 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 149 T C 1.317 176.049 174.700 0.052 0.000 1.105 149 T CA 1.075 63.080 62.100 -0.157 0.000 1.116 149 T CB -0.005 68.475 68.868 -0.647 0.000 0.878 149 T HN 0.300 nan 8.240 nan 0.000 0.509 150 Q N 1.257 121.126 119.800 0.114 0.000 2.245 150 Q HA 0.163 4.502 4.340 -0.000 0.000 0.201 150 Q C 1.058 177.125 176.000 0.112 0.000 0.955 150 Q CA 0.294 56.172 55.803 0.126 0.000 0.870 150 Q CB -0.187 28.642 28.738 0.151 0.000 0.945 150 Q HN 0.485 nan 8.270 nan 0.000 0.461 151 N N 0.648 119.421 118.700 0.123 0.000 2.438 151 N HA -0.060 4.680 4.740 -0.000 0.000 0.267 151 N C 0.545 176.111 175.510 0.095 0.000 1.222 151 N CA 0.518 53.635 53.050 0.112 0.000 0.930 151 N CB 1.033 39.605 38.487 0.141 0.000 1.083 151 N HN 0.239 nan 8.380 nan 0.000 0.476 152 T N 0.979 115.573 114.554 0.067 0.000 2.977 152 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 152 T C 1.391 176.113 174.700 0.037 0.000 1.105 152 T CA 1.134 63.257 62.100 0.038 0.000 1.116 152 T CB -0.024 68.857 68.868 0.022 0.000 0.878 152 T HN 0.645 nan 8.240 nan 0.000 0.509 153 Q N 0.842 120.680 119.800 0.064 0.000 2.172 153 Q HA -0.028 4.311 4.340 -0.000 0.000 0.200 153 Q C 2.415 178.469 176.000 0.090 0.000 0.964 153 Q CA 1.411 57.258 55.803 0.072 0.000 0.855 153 Q CB -0.136 28.653 28.738 0.084 0.000 0.918 153 Q HN 0.642 nan 8.270 nan 0.000 0.444 154 V N -1.975 118.005 119.914 0.110 0.000 2.591 154 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 154 V C 1.878 177.943 176.094 -0.047 0.000 1.053 154 V CA 1.323 63.671 62.300 0.081 0.000 1.068 154 V CB -0.481 31.461 31.823 0.197 0.000 0.689 154 V HN 0.307 nan 8.190 nan 0.000 0.462 155 Q N 1.724 121.518 119.800 -0.011 0.000 2.020 155 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 155 Q C 2.649 178.552 176.000 -0.161 0.000 0.982 155 Q CA 2.687 58.425 55.803 -0.108 0.000 0.838 155 Q CB -0.349 28.324 28.738 -0.108 0.000 0.899 155 Q HN 0.910 nan 8.270 nan 0.000 0.423 156 S N -0.217 115.435 115.700 -0.080 0.000 2.382 156 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 156 S C 1.883 176.445 174.600 -0.063 0.000 1.027 156 S CA 1.215 59.373 58.200 -0.069 0.000 0.991 156 S CB -0.731 62.459 63.200 -0.017 0.000 0.823 156 S HN 0.491 nan 8.310 nan 0.000 0.469 157 Y N 2.487 122.696 120.300 -0.150 0.000 2.145 157 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 157 Y C 2.018 177.770 175.900 -0.246 0.000 1.145 157 Y CA 1.466 59.466 58.100 -0.167 0.000 1.148 157 Y CB -0.504 37.849 38.460 -0.179 0.000 0.981 157 Y HN 0.222 nan 8.280 nan 0.000 0.507 158 L N 0.158 121.093 121.223 -0.480 0.000 2.072 158 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 158 L C 2.564 179.247 176.870 -0.311 0.000 1.079 158 L CA 1.744 56.235 54.840 -0.581 0.000 0.752 158 L CB -0.554 41.159 42.059 -0.577 0.000 0.906 158 L HN 0.129 nan 8.230 nan 0.000 0.436 159 K N 0.399 120.625 120.400 -0.289 0.000 2.148 159 K HA -0.199 4.120 4.320 -0.000 0.000 0.204 159 K C 2.341 178.839 176.600 -0.169 0.000 1.050 159 K CA 0.974 57.120 56.287 -0.235 0.000 0.942 159 K CB 0.009 32.367 32.500 -0.236 0.000 0.724 159 K HN 0.094 nan 8.250 nan 0.000 0.446 160 R N -0.035 120.368 120.500 -0.161 0.000 2.096 160 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 160 R C 2.167 178.416 176.300 -0.085 0.000 1.127 160 R CA 1.615 57.649 56.100 -0.110 0.000 0.968 160 R CB -0.367 29.871 30.300 -0.104 0.000 0.861 160 R HN 0.299 nan 8.270 nan 0.000 0.440 161 F N 1.339 121.129 119.950 -0.267 0.000 2.134 161 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 161 F C 1.742 177.479 175.800 -0.105 0.000 1.097 161 F CA 1.332 59.221 58.000 -0.185 0.000 1.264 161 F CB -0.402 38.472 39.000 -0.210 0.000 1.001 161 F HN -0.042 nan 8.300 nan 0.000 0.479 162 L N 0.346 121.297 121.223 -0.454 0.000 1.989 162 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 162 L C 2.500 179.273 176.870 -0.161 0.000 1.071 162 L CA 2.028 56.527 54.840 -0.569 0.000 0.749 162 L CB -0.987 40.745 42.059 -0.545 0.000 0.890 162 L HN 0.161 nan 8.230 nan 0.000 0.431 163 E N -0.206 119.936 120.200 -0.097 0.000 2.118 163 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 163 E C 2.185 178.774 176.600 -0.019 0.000 0.992 163 E CA 1.225 57.617 56.400 -0.012 0.000 0.804 163 E CB -0.127 29.559 29.700 -0.023 0.000 0.741 163 E HN 0.254 nan 8.360 nan 0.000 0.458 164 R N 1.280 121.740 120.500 -0.068 0.000 2.091 164 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 164 R C 2.028 178.311 176.300 -0.028 0.000 1.136 164 R CA 1.772 57.847 56.100 -0.042 0.000 0.959 164 R CB -0.532 29.746 30.300 -0.037 0.000 0.856 164 R HN 0.146 nan 8.270 nan 0.000 0.437 165 A N 0.508 123.268 122.820 -0.101 0.000 1.930 165 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 165 A C 1.975 179.625 177.584 0.110 0.000 1.175 165 A CA 1.061 53.104 52.037 0.009 0.000 0.627 165 A CB -0.435 18.505 19.000 -0.100 0.000 0.815 165 A HN 0.291 nan 8.150 nan 0.000 0.443 166 L N 0.781 122.058 121.223 0.090 0.000 2.012 166 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 166 L C 2.091 178.976 176.870 0.025 0.000 1.073 166 L CA 1.740 56.608 54.840 0.046 0.000 0.748 166 L CB -1.825 40.278 42.059 0.073 0.000 0.891 166 L HN 0.424 nan 8.230 nan 0.000 0.431 167 N N 0.181 118.898 118.700 0.029 0.000 2.205 167 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 167 N C 1.240 176.758 175.510 0.014 0.000 1.015 167 N CA 1.286 54.345 53.050 0.016 0.000 0.862 167 N CB -0.184 38.313 38.487 0.016 0.000 0.986 167 N HN 0.366 nan 8.380 nan 0.000 0.429 168 D N -0.828 119.603 120.400 0.052 0.000 2.371 168 D HA 0.086 4.725 4.640 -0.000 0.000 0.221 168 D C 1.373 177.618 176.300 -0.091 0.000 0.986 168 D CA 0.805 54.833 54.000 0.046 0.000 0.899 168 D CB -0.027 40.925 40.800 0.253 0.000 0.902 168 D HN 0.439 nan 8.370 nan 0.000 0.530 169 G N -0.787 107.969 108.800 -0.074 0.000 2.260 169 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.179 169 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.179 169 G C 0.507 175.326 174.900 -0.136 0.000 1.002 169 G CA -0.063 44.950 45.100 -0.144 0.000 0.677 169 G HN 0.521 nan 8.290 nan 0.000 0.486 170 A N 0.518 123.300 122.820 -0.063 0.000 2.498 170 A HA 0.520 4.840 4.320 -0.000 0.000 0.239 170 A C 0.821 178.311 177.584 -0.157 0.000 1.068 170 A CA 1.038 53.030 52.037 -0.076 0.000 0.766 170 A CB 0.243 19.220 19.000 -0.037 0.000 1.003 170 A HN 0.230 nan 8.150 nan 0.000 0.497 171 D N 0.766 121.062 120.400 -0.173 0.000 2.469 171 D HA 0.321 4.961 4.640 -0.000 0.000 0.213 171 D C 0.601 176.804 176.300 -0.163 0.000 1.135 171 D CA 1.148 55.072 54.000 -0.126 0.000 0.834 171 D CB 0.878 41.648 40.800 -0.049 0.000 1.009 171 D HN 0.787 nan 8.370 nan 0.000 0.507 172 G N 0.095 108.668 108.800 -0.378 0.000 2.441 172 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 172 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 172 G C -1.982 172.447 174.900 -0.785 0.000 1.393 172 G CA -0.750 44.124 45.100 -0.376 0.000 0.796 172 G HN -0.065 nan 8.290 nan 0.000 0.494 173 F N -0.276 119.613 119.950 -0.100 0.000 2.599 173 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 173 F C 0.161 175.653 175.800 -0.514 0.000 1.076 173 F CA -1.031 56.763 58.000 -0.343 0.000 0.937 173 F CB 2.587 41.207 39.000 -0.633 0.000 1.282 173 F HN 0.380 nan 8.300 nan 0.000 0.460 174 R N 2.372 122.665 120.500 -0.344 0.000 2.435 174 R HA 0.310 4.650 4.340 -0.000 0.000 0.308 174 R C -2.079 173.990 176.300 -0.384 0.000 0.975 174 R CA -0.536 55.188 56.100 -0.627 0.000 0.867 174 R CB 0.507 30.552 30.300 -0.426 0.000 1.171 174 R HN 0.739 nan 8.270 nan 0.000 0.470 175 Y N 2.534 122.781 120.300 -0.089 0.000 2.504 175 Y HA 0.088 4.637 4.550 -0.000 0.000 0.351 175 Y C 0.708 176.698 175.900 0.150 0.000 0.988 175 Y CA -0.400 57.776 58.100 0.127 0.000 1.239 175 Y CB 0.645 39.244 38.460 0.231 0.000 1.128 175 Y HN 0.556 nan 8.280 nan 0.000 0.525 176 D N 2.959 123.570 120.400 0.352 0.000 2.455 176 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 176 D C 0.589 177.118 176.300 0.381 0.000 1.138 176 D CA 0.854 55.069 54.000 0.359 0.000 0.877 176 D CB 0.658 41.720 40.800 0.436 0.000 1.187 176 D HN 0.789 nan 8.370 nan 0.000 0.451 177 A N 2.847 125.885 122.820 0.364 0.000 2.748 177 A HA -0.193 4.127 4.320 -0.000 0.000 0.297 177 A C 1.788 179.614 177.584 0.402 0.000 1.508 177 A CA 1.421 53.726 52.037 0.447 0.000 0.799 177 A CB -2.097 17.246 19.000 0.572 0.000 1.011 177 A HN 0.917 nan 8.150 nan 0.000 0.500 178 A N -0.118 122.873 122.820 0.284 0.000 1.948 178 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 178 A C 1.923 179.572 177.584 0.108 0.000 1.177 178 A CA 2.275 54.478 52.037 0.276 0.000 0.636 178 A CB -0.387 18.590 19.000 -0.038 0.000 0.815 178 A HN 0.974 nan 8.150 nan 0.000 0.449 179 K N -1.011 119.297 120.400 -0.153 0.000 2.360 179 K HA -0.195 4.125 4.320 -0.000 0.000 0.201 179 K C 1.135 177.718 176.600 -0.027 0.000 1.046 179 K CA 1.404 57.543 56.287 -0.245 0.000 0.940 179 K CB -0.252 32.086 32.500 -0.270 0.000 0.748 179 K HN 0.697 nan 8.250 nan 0.000 0.465 180 H N -0.222 118.984 119.070 0.226 0.000 2.539 180 H HA 0.099 4.655 4.556 -0.000 0.000 0.269 180 H C -0.054 175.379 175.328 0.175 0.000 0.980 180 H CA 0.146 56.304 56.048 0.184 0.000 1.152 180 H CB 0.482 30.341 29.762 0.161 0.000 1.407 180 H HN 0.059 nan 8.280 nan 0.000 0.564 181 I N 3.458 124.244 120.570 0.361 0.000 2.336 181 I HA 0.024 4.194 4.170 -0.000 0.000 0.292 181 I C 0.878 177.199 176.117 0.340 0.000 0.991 181 I CA -0.872 60.521 61.300 0.155 0.000 1.227 181 I CB 1.384 39.273 38.000 -0.186 0.000 1.366 181 I HN 0.151 nan 8.210 nan 0.000 0.466 182 E N 7.254 127.561 120.200 0.179 0.000 2.418 182 E HA 0.155 4.505 4.350 -0.000 0.000 0.261 182 E C -0.949 175.784 176.600 0.221 0.000 1.070 182 E CA -0.136 56.410 56.400 0.244 0.000 0.931 182 E CB 1.152 31.011 29.700 0.264 0.000 0.954 182 E HN 0.438 nan 8.360 nan 0.000 0.439 183 L N 2.353 123.673 121.223 0.161 0.000 2.387 183 L HA 0.243 4.583 4.340 -0.000 0.000 0.266 183 L C -1.579 175.316 176.870 0.042 0.000 1.059 183 L CA -2.293 52.604 54.840 0.095 0.000 0.801 183 L CB 1.225 43.251 42.059 -0.056 0.000 1.223 183 L HN 0.333 nan 8.230 nan 0.000 0.456 184 P HA -0.170 nan 4.420 nan 0.000 0.217 184 P C 0.133 177.438 177.300 0.007 0.000 1.148 184 P CA 1.230 64.347 63.100 0.027 0.000 0.828 184 P CB 0.047 31.786 31.700 0.065 0.000 0.783 185 D N -2.054 118.349 120.400 0.005 0.000 2.587 185 D HA 0.010 4.650 4.640 -0.000 0.000 0.233 185 D C -0.215 176.034 176.300 -0.086 0.000 1.213 185 D CA 0.004 53.988 54.000 -0.028 0.000 0.827 185 D CB -0.628 40.172 40.800 -0.001 0.000 1.006 185 D HN 0.031 nan 8.370 nan 0.000 0.490 186 D N 1.151 121.463 120.400 -0.148 0.000 3.072 186 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 186 D C 1.489 177.398 176.300 -0.651 0.000 1.304 186 D CA 0.207 54.011 54.000 -0.326 0.000 0.861 186 D CB 0.252 40.908 40.800 -0.240 0.000 1.062 186 D HN 0.422 nan 8.370 nan 0.000 0.481 187 G N 1.826 110.420 108.800 -0.344 0.000 2.611 187 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.301 187 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.301 187 G C 0.848 175.597 174.900 -0.251 0.000 1.233 187 G CA 0.143 45.074 45.100 -0.281 0.000 0.993 187 G HN 0.469 nan 8.290 nan 0.000 0.553 188 N N 0.797 119.390 118.700 -0.178 0.000 2.501 188 N HA 0.267 5.007 4.740 -0.000 0.000 0.195 188 N C 0.923 176.485 175.510 0.088 0.000 1.213 188 N CA 1.080 54.114 53.050 -0.027 0.000 0.864 188 N CB -0.086 38.421 38.487 0.033 0.000 0.999 188 N HN 0.657 nan 8.380 nan 0.000 0.454 189 Y N -3.749 116.608 120.300 0.095 0.000 2.767 189 Y HA 0.505 5.055 4.550 -0.000 0.000 0.254 189 Y C 0.649 176.599 175.900 0.083 0.000 1.133 189 Y CA -1.253 56.916 58.100 0.116 0.000 1.225 189 Y CB -0.413 38.184 38.460 0.229 0.000 1.312 189 Y HN -0.233 nan 8.280 nan 0.000 0.560 190 G N 1.258 110.015 108.800 -0.072 0.000 2.621 190 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 190 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 190 G C -0.391 174.535 174.900 0.043 0.000 1.236 190 G CA 0.222 45.309 45.100 -0.022 0.000 0.958 190 G HN 0.692 nan 8.290 nan 0.000 0.512 191 S N -2.339 113.384 115.700 0.039 0.000 2.655 191 S HA 0.326 4.796 4.470 -0.000 0.000 0.266 191 S C -0.585 174.028 174.600 0.021 0.000 1.149 191 S CA -0.722 57.504 58.200 0.042 0.000 0.818 191 S CB 1.743 64.984 63.200 0.067 0.000 1.130 191 S HN 0.343 nan 8.310 nan 0.000 0.476 192 Q N 0.252 120.058 119.800 0.011 0.000 2.211 192 Q HA 0.345 4.685 4.340 -0.000 0.000 0.231 192 Q C 0.524 176.476 176.000 -0.080 0.000 0.865 192 Q CA -0.234 55.550 55.803 -0.031 0.000 0.997 192 Q CB -0.434 28.288 28.738 -0.026 0.000 1.101 192 Q HN 0.721 nan 8.270 nan 0.000 0.468 193 F N -0.411 119.398 119.950 -0.234 0.000 2.069 193 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 193 F C 1.455 176.997 175.800 -0.430 0.000 1.113 193 F CA 1.739 59.509 58.000 -0.384 0.000 1.214 193 F CB 0.058 38.722 39.000 -0.560 0.000 0.978 193 F HN 0.157 nan 8.300 nan 0.000 0.474 194 W N 0.460 121.677 121.300 -0.139 0.000 2.379 194 W HA -0.087 4.573 4.660 0.000 0.000 0.307 194 W C -0.435 175.806 176.519 -0.463 0.000 1.200 194 W CA 0.598 57.729 57.345 -0.357 0.000 1.297 194 W CB -1.915 27.275 29.460 -0.449 0.000 1.140 194 W HN 0.024 nan 8.180 nan 0.000 0.507 195 P HA -0.219 nan 4.420 nan 0.000 0.216 195 P C 1.035 178.302 177.300 -0.054 0.000 1.150 195 P CA 1.948 64.986 63.100 -0.104 0.000 0.837 195 P CB -0.054 31.623 31.700 -0.038 0.000 0.786 196 N N 0.155 118.764 118.700 -0.150 0.000 2.092 196 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 196 N C 1.470 176.843 175.510 -0.228 0.000 1.040 196 N CA 1.277 54.219 53.050 -0.180 0.000 0.845 196 N CB -0.874 37.475 38.487 -0.230 0.000 1.017 196 N HN 0.019 nan 8.380 nan 0.000 0.426 197 I N -0.835 119.485 120.570 -0.417 0.000 2.830 197 I HA 0.028 4.198 4.170 -0.000 0.000 0.263 197 I C 1.646 177.694 176.117 -0.116 0.000 1.230 197 I CA 1.537 62.603 61.300 -0.390 0.000 1.480 197 I CB -1.255 36.285 38.000 -0.767 0.000 1.095 197 I HN 0.206 nan 8.210 nan 0.000 0.455 198 T N -1.987 112.562 114.554 -0.008 0.000 3.100 198 T HA 0.081 4.431 4.350 -0.000 0.000 0.253 198 T C 0.964 175.739 174.700 0.124 0.000 1.118 198 T CA 0.236 62.421 62.100 0.142 0.000 1.058 198 T CB -0.945 68.040 68.868 0.196 0.000 0.953 198 T HN 0.387 nan 8.240 nan 0.000 0.515 199 N N 3.073 121.806 118.700 0.055 0.000 2.807 199 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 199 N C -0.282 175.257 175.510 0.048 0.000 1.149 199 N CA 0.026 53.108 53.050 0.054 0.000 1.042 199 N CB -0.088 38.413 38.487 0.024 0.000 1.367 199 N HN 0.648 nan 8.380 nan 0.000 0.516 200 T N -2.219 112.386 114.554 0.086 0.000 2.681 200 T HA 0.289 4.638 4.350 -0.000 0.000 0.296 200 T C 0.678 175.435 174.700 0.094 0.000 1.157 200 T CA -0.436 61.717 62.100 0.088 0.000 1.025 200 T CB 0.261 69.207 68.868 0.129 0.000 1.441 200 T HN 0.118 nan 8.240 nan 0.000 0.504 201 S N -0.323 115.428 115.700 0.085 0.000 2.650 201 S HA 0.429 4.899 4.470 -0.000 0.000 0.219 201 S C 1.061 175.705 174.600 0.073 0.000 0.960 201 S CA -0.206 58.034 58.200 0.067 0.000 0.925 201 S CB -1.071 62.157 63.200 0.046 0.000 0.775 201 S HN 1.171 nan 8.310 nan 0.000 0.525 202 A N 1.592 124.478 122.820 0.110 0.000 2.548 202 A HA 0.206 4.526 4.320 -0.000 0.000 0.247 202 A C 1.092 178.732 177.584 0.093 0.000 1.067 202 A CA -0.207 51.883 52.037 0.087 0.000 0.757 202 A CB 0.022 19.126 19.000 0.173 0.000 0.996 202 A HN 0.568 nan 8.150 nan 0.000 0.504 203 E N 0.904 121.151 120.200 0.079 0.000 2.072 203 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 203 E C -0.365 176.374 176.600 0.232 0.000 0.982 203 E CA 0.993 57.467 56.400 0.124 0.000 0.803 203 E CB 0.166 29.924 29.700 0.096 0.000 0.755 203 E HN 0.656 nan 8.360 nan 0.000 0.453 204 F N 0.845 120.821 119.950 0.044 0.000 2.581 204 F HA 0.225 4.752 4.527 -0.000 0.000 0.311 204 F C -1.795 174.081 175.800 0.126 0.000 1.113 204 F CA -0.703 57.349 58.000 0.086 0.000 0.935 204 F CB 1.537 40.583 39.000 0.076 0.000 1.232 204 F HN -0.226 nan 8.300 nan 0.000 0.445 205 Q N 5.825 125.299 119.800 -0.544 0.000 2.284 205 Q HA 0.488 4.828 4.340 -0.000 0.000 0.269 205 Q C -2.140 173.633 176.000 -0.379 0.000 1.026 205 Q CA -0.970 54.646 55.803 -0.312 0.000 0.831 205 Q CB 2.831 31.652 28.738 0.138 0.000 1.322 205 Q HN 0.750 nan 8.270 nan 0.000 0.419 206 Y N -1.040 119.039 120.300 -0.367 0.000 2.581 206 Y HA 0.886 5.436 4.550 -0.000 0.000 0.345 206 Y C -0.787 175.135 175.900 0.036 0.000 1.036 206 Y CA -0.980 57.001 58.100 -0.199 0.000 1.042 206 Y CB 1.752 40.087 38.460 -0.207 0.000 1.289 206 Y HN 0.782 nan 8.280 nan 0.000 0.471 207 G N 1.135 109.960 108.800 0.041 0.000 2.420 207 G HA2 0.383 4.343 3.960 -0.000 0.000 0.331 207 G HA3 0.383 4.343 3.960 -0.000 0.000 0.331 207 G C -1.560 173.367 174.900 0.045 0.000 1.168 207 G CA -1.036 44.052 45.100 -0.020 0.000 0.936 207 G HN 0.844 nan 8.290 nan 0.000 0.479 208 E N 1.558 121.802 120.200 0.073 0.000 2.166 208 E HA 0.136 4.486 4.350 -0.000 0.000 0.279 208 E C -0.493 176.145 176.600 0.063 0.000 1.095 208 E CA -0.249 56.255 56.400 0.174 0.000 0.888 208 E CB 0.318 30.163 29.700 0.242 0.000 1.041 208 E HN 0.116 nan 8.360 nan 0.000 0.414 209 I N 7.246 127.830 120.570 0.023 0.000 2.595 209 I HA 0.165 4.335 4.170 -0.000 0.000 0.275 209 I C -0.072 176.052 176.117 0.012 0.000 1.092 209 I CA -0.661 60.597 61.300 -0.070 0.000 1.145 209 I CB 0.694 38.592 38.000 -0.169 0.000 1.276 209 I HN 0.548 nan 8.210 nan 0.000 0.497 210 L N 5.250 126.513 121.223 0.067 0.000 2.565 210 L HA 0.127 4.467 4.340 -0.000 0.000 0.275 210 L C 0.960 177.878 176.870 0.080 0.000 1.137 210 L CA -0.054 54.847 54.840 0.102 0.000 0.915 210 L CB -0.081 42.053 42.059 0.125 0.000 1.232 210 L HN 0.491 nan 8.230 nan 0.000 0.473 211 Q N 3.870 123.716 119.800 0.077 0.000 2.304 211 Q HA 0.042 4.382 4.340 -0.000 0.000 0.301 211 Q C -0.511 175.546 176.000 0.095 0.000 1.063 211 Q CA 0.644 56.495 55.803 0.080 0.000 0.947 211 Q CB 0.614 29.398 28.738 0.076 0.000 1.201 211 Q HN 0.610 nan 8.270 nan 0.000 0.389 212 D N -0.780 119.678 120.400 0.095 0.000 2.792 212 D HA -0.033 4.607 4.640 -0.000 0.000 0.335 212 D C 0.198 176.560 176.300 0.104 0.000 1.353 212 D CA -0.066 53.995 54.000 0.100 0.000 0.839 212 D CB -0.254 40.616 40.800 0.116 0.000 1.396 212 D HN 0.383 nan 8.370 nan 0.000 0.479 213 S N -0.968 114.795 115.700 0.105 0.000 2.442 213 S HA -0.014 4.456 4.470 -0.000 0.000 0.236 213 S C 1.497 176.166 174.600 0.115 0.000 1.007 213 S CA 1.264 59.525 58.200 0.102 0.000 0.965 213 S CB -0.456 62.802 63.200 0.097 0.000 0.773 213 S HN 0.845 nan 8.310 nan 0.000 0.504 214 A N 1.069 123.969 122.820 0.132 0.000 2.470 214 A HA 0.491 4.811 4.320 -0.000 0.000 0.251 214 A C 1.957 179.634 177.584 0.155 0.000 1.245 214 A CA 0.416 52.539 52.037 0.142 0.000 0.932 214 A CB -0.314 18.773 19.000 0.145 0.000 1.037 214 A HN 0.630 nan 8.150 nan 0.000 0.522 215 S N 0.422 116.208 115.700 0.144 0.000 2.383 215 S HA -0.133 4.336 4.470 -0.000 0.000 0.227 215 S C 1.110 175.865 174.600 0.257 0.000 1.026 215 S CA 0.705 58.996 58.200 0.151 0.000 0.981 215 S CB -0.358 62.902 63.200 0.100 0.000 0.818 215 S HN 0.541 nan 8.310 nan 0.000 0.472 216 R N 1.126 121.751 120.500 0.209 0.000 3.531 216 R HA -0.147 4.193 4.340 -0.000 0.000 0.280 216 R C -0.252 176.205 176.300 0.262 0.000 1.130 216 R CA 0.852 57.076 56.100 0.207 0.000 0.757 216 R CB -2.609 27.806 30.300 0.190 0.000 1.218 216 R HN 0.585 nan 8.270 nan 0.000 0.454 217 D N 0.913 121.437 120.400 0.206 0.000 2.321 217 D HA -0.282 4.358 4.640 -0.000 0.000 0.194 217 D C 1.821 178.210 176.300 0.149 0.000 1.013 217 D CA 2.299 56.402 54.000 0.171 0.000 0.863 217 D CB -0.359 40.489 40.800 0.081 0.000 1.011 217 D HN 0.525 nan 8.370 nan 0.000 0.457 218 A N 1.224 124.093 122.820 0.082 0.000 1.958 218 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 218 A C 2.372 179.969 177.584 0.022 0.000 1.178 218 A CA 3.194 55.255 52.037 0.041 0.000 0.642 218 A CB -0.863 18.152 19.000 0.026 0.000 0.816 218 A HN 0.344 nan 8.150 nan 0.000 0.453 219 A N -1.733 121.100 122.820 0.022 0.000 1.902 219 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 219 A C 2.079 179.625 177.584 -0.064 0.000 1.181 219 A CA 1.580 53.590 52.037 -0.045 0.000 0.623 219 A CB -0.753 18.194 19.000 -0.089 0.000 0.818 219 A HN 0.582 nan 8.150 nan 0.000 0.443 220 Y N -0.121 120.196 120.300 0.029 0.000 2.293 220 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 220 Y C 2.790 178.668 175.900 -0.037 0.000 1.137 220 Y CA 0.688 58.779 58.100 -0.015 0.000 1.202 220 Y CB -0.446 37.968 38.460 -0.078 0.000 0.990 220 Y HN 0.324 nan 8.280 nan 0.000 0.537 221 A N 0.055 122.931 122.820 0.093 0.000 2.186 221 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 221 A C 1.835 179.384 177.584 -0.058 0.000 1.159 221 A CA 1.558 53.604 52.037 0.017 0.000 0.680 221 A CB -0.537 18.464 19.000 0.001 0.000 0.787 221 A HN 0.450 nan 8.150 nan 0.000 0.467 222 N N -1.753 116.858 118.700 -0.148 0.000 2.463 222 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 222 N C 0.377 175.578 175.510 -0.514 0.000 1.078 222 N CA 0.997 53.828 53.050 -0.365 0.000 0.902 222 N CB -0.074 38.082 38.487 -0.552 0.000 0.970 222 N HN 0.696 nan 8.380 nan 0.000 0.451 223 Y N -0.353 119.925 120.300 -0.037 0.000 2.423 223 Y HA 0.346 4.896 4.550 0.000 0.000 0.257 223 Y C 0.922 176.796 175.900 -0.043 0.000 1.087 223 Y CA -0.325 57.755 58.100 -0.034 0.000 1.258 223 Y CB 0.478 38.905 38.460 -0.054 0.000 1.237 223 Y HN -0.091 nan 8.280 nan 0.000 0.517 224 M N -2.110 117.529 119.600 0.064 0.000 2.833 224 M HA 0.479 4.959 4.480 -0.000 0.000 0.270 224 M C -1.903 174.399 176.300 0.003 0.000 1.209 224 M CA -0.985 54.325 55.300 0.016 0.000 0.826 224 M CB 1.541 34.140 32.600 -0.001 0.000 1.657 224 M HN -0.272 nan 8.290 nan 0.000 0.492 225 N N 0.421 119.105 118.700 -0.026 0.000 2.445 225 N HA 0.711 5.450 4.740 -0.000 0.000 0.264 225 N C -1.055 174.494 175.510 0.065 0.000 1.227 225 N CA -0.282 52.778 53.050 0.017 0.000 0.963 225 N CB 1.523 40.034 38.487 0.041 0.000 1.188 225 N HN 0.602 nan 8.380 nan 0.000 0.491 226 V N -2.777 117.149 119.914 0.021 0.000 2.962 226 V HA 0.674 4.793 4.120 -0.000 0.000 0.313 226 V C -0.135 175.917 176.094 -0.071 0.000 1.099 226 V CA -1.125 61.185 62.300 0.015 0.000 0.971 226 V CB 1.251 33.066 31.823 -0.013 0.000 1.028 226 V HN 0.742 nan 8.190 nan 0.000 0.430 227 T N 0.699 115.208 114.554 -0.074 0.000 2.814 227 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 227 T C 0.516 174.996 174.700 -0.366 0.000 0.956 227 T CA 0.273 62.184 62.100 -0.316 0.000 1.123 227 T CB 1.020 69.704 68.868 -0.307 0.000 0.902 227 T HN 1.739 nan 8.240 nan 0.000 0.528 228 A N 3.546 126.078 122.820 -0.480 0.000 3.091 228 A HA 0.401 4.721 4.320 -0.000 0.000 0.264 228 A C 1.837 179.230 177.584 -0.319 0.000 1.673 228 A CA -0.268 51.589 52.037 -0.301 0.000 1.362 228 A CB -1.041 17.830 19.000 -0.216 0.000 1.137 228 A HN 1.057 nan 8.150 nan 0.000 0.617 229 S N 1.218 116.764 115.700 -0.257 0.000 2.383 229 S HA -0.238 4.231 4.470 -0.000 0.000 0.229 229 S C 1.594 176.168 174.600 -0.042 0.000 1.030 229 S CA 1.623 59.772 58.200 -0.084 0.000 1.002 229 S CB -0.434 62.821 63.200 0.092 0.000 0.829 229 S HN 0.664 nan 8.310 nan 0.000 0.467 230 N N 0.925 119.669 118.700 0.073 0.000 2.084 230 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 230 N C 1.458 177.074 175.510 0.176 0.000 1.030 230 N CA 1.489 54.661 53.050 0.203 0.000 0.849 230 N CB -0.878 37.711 38.487 0.171 0.000 1.012 230 N HN 0.568 nan 8.380 nan 0.000 0.423 231 Y N 1.709 122.003 120.300 -0.011 0.000 2.256 231 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 231 Y C 2.258 178.166 175.900 0.013 0.000 1.155 231 Y CA 1.323 59.426 58.100 0.005 0.000 1.203 231 Y CB -0.717 37.761 38.460 0.029 0.000 0.980 231 Y HN 0.040 nan 8.280 nan 0.000 0.530 232 G N -1.000 107.771 108.800 -0.047 0.000 2.418 232 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 232 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 232 G C 1.511 176.372 174.900 -0.064 0.000 1.158 232 G CA 1.076 46.167 45.100 -0.014 0.000 0.771 232 G HN 0.461 nan 8.290 nan 0.000 0.545 233 H N 0.818 119.934 119.070 0.076 0.000 2.389 233 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 233 H C 3.003 178.340 175.328 0.015 0.000 1.081 233 H CA 1.360 57.443 56.048 0.058 0.000 1.345 233 H CB -0.345 29.455 29.762 0.063 0.000 1.393 233 H HN 0.288 nan 8.280 nan 0.000 0.520 234 S N 0.809 116.559 115.700 0.084 0.000 2.348 234 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 234 S C 2.332 176.886 174.600 -0.076 0.000 1.033 234 S CA 0.847 59.051 58.200 0.007 0.000 1.010 234 S CB -0.099 63.099 63.200 -0.005 0.000 0.891 234 S HN 0.200 nan 8.310 nan 0.000 0.442 235 I N 1.717 122.148 120.570 -0.232 0.000 2.127 235 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 235 I C 2.540 178.637 176.117 -0.035 0.000 1.075 235 I CA 1.537 62.709 61.300 -0.214 0.000 1.334 235 I CB -1.218 36.597 38.000 -0.308 0.000 1.040 235 I HN 0.261 nan 8.210 nan 0.000 0.405 236 R N 0.157 120.677 120.500 0.034 0.000 2.091 236 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 236 R C 2.597 179.044 176.300 0.243 0.000 1.136 236 R CA 1.863 58.068 56.100 0.174 0.000 0.959 236 R CB -0.328 30.100 30.300 0.213 0.000 0.856 236 R HN 0.267 nan 8.270 nan 0.000 0.437 237 S N -0.182 115.606 115.700 0.146 0.000 2.382 237 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 237 S C 1.933 176.572 174.600 0.065 0.000 1.027 237 S CA 1.176 59.431 58.200 0.091 0.000 0.991 237 S CB -0.087 63.150 63.200 0.061 0.000 0.823 237 S HN 0.474 nan 8.310 nan 0.000 0.469 238 A N 1.192 124.043 122.820 0.052 0.000 1.933 238 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 238 A C 2.144 179.768 177.584 0.067 0.000 1.175 238 A CA 1.188 53.247 52.037 0.036 0.000 0.628 238 A CB -0.642 18.357 19.000 -0.002 0.000 0.814 238 A HN 0.571 nan 8.150 nan 0.000 0.444 239 L N -1.199 120.095 121.223 0.119 0.000 2.156 239 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 239 L C 2.565 179.594 176.870 0.265 0.000 1.095 239 L CA 1.591 56.548 54.840 0.194 0.000 0.770 239 L CB -0.328 41.871 42.059 0.233 0.000 0.914 239 L HN 0.319 nan 8.230 nan 0.000 0.439 240 K N 0.753 121.283 120.400 0.216 0.000 2.001 240 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 240 K C 1.702 178.263 176.600 -0.064 0.000 1.048 240 K CA 1.433 57.668 56.287 -0.087 0.000 0.932 240 K CB -0.066 32.240 32.500 -0.323 0.000 0.715 240 K HN 0.215 nan 8.250 nan 0.000 0.437 241 N N 1.202 119.887 118.700 -0.025 0.000 2.467 241 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 241 N C -0.574 174.944 175.510 0.014 0.000 1.106 241 N CA 0.382 53.421 53.050 -0.019 0.000 0.892 241 N CB 0.190 38.668 38.487 -0.015 0.000 0.969 241 N HN 0.152 nan 8.380 nan 0.000 0.454 242 R N 0.444 120.969 120.500 0.042 0.000 3.422 242 R HA -0.162 4.178 4.340 -0.000 0.000 0.267 242 R C -0.552 175.776 176.300 0.045 0.000 1.074 242 R CA 0.334 56.466 56.100 0.053 0.000 0.718 242 R CB -2.892 27.438 30.300 0.049 0.000 1.157 242 R HN 0.272 nan 8.270 nan 0.000 0.440 243 N N 0.925 119.650 118.700 0.043 0.000 2.573 243 N HA 0.231 4.971 4.740 -0.000 0.000 0.262 243 N C 0.116 175.657 175.510 0.050 0.000 1.029 243 N CA -0.653 52.423 53.050 0.044 0.000 0.882 243 N CB 0.800 39.306 38.487 0.032 0.000 1.204 243 N HN 0.278 nan 8.380 nan 0.000 0.519 244 L N 1.500 122.765 121.223 0.070 0.000 2.928 244 L HA 0.256 4.596 4.340 -0.000 0.000 0.236 244 L C 0.974 177.926 176.870 0.136 0.000 1.290 244 L CA -0.384 54.510 54.840 0.089 0.000 1.099 244 L CB -0.316 41.816 42.059 0.123 0.000 1.437 244 L HN 0.432 nan 8.230 nan 0.000 0.493 245 S N 0.452 116.209 115.700 0.096 0.000 2.596 245 S HA -0.008 4.462 4.470 -0.000 0.000 0.298 245 S C 1.544 176.214 174.600 0.116 0.000 1.255 245 S CA -0.386 57.869 58.200 0.092 0.000 1.083 245 S CB 0.930 64.167 63.200 0.061 0.000 0.837 245 S HN 0.325 nan 8.310 nan 0.000 0.499 246 V N 3.686 123.676 119.914 0.126 0.000 3.330 246 V HA 0.007 4.127 4.120 -0.000 0.000 0.273 246 V C 1.648 177.796 176.094 0.090 0.000 1.179 246 V CA 1.657 64.039 62.300 0.137 0.000 1.174 246 V CB -0.943 30.936 31.823 0.094 0.000 0.794 246 V HN 0.755 nan 8.190 nan 0.000 0.527 247 S N 1.278 117.019 115.700 0.070 0.000 2.593 247 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 247 S C 1.389 176.028 174.600 0.065 0.000 0.966 247 S CA 0.681 58.913 58.200 0.052 0.000 0.914 247 S CB -0.272 62.950 63.200 0.036 0.000 0.776 247 S HN 0.816 nan 8.310 nan 0.000 0.523 248 N N 0.993 119.743 118.700 0.083 0.000 2.430 248 N HA 0.208 4.947 4.740 -0.000 0.000 0.235 248 N C 1.145 176.729 175.510 0.123 0.000 1.108 248 N CA 0.353 53.459 53.050 0.093 0.000 0.834 248 N CB 0.166 38.695 38.487 0.069 0.000 1.430 248 N HN 0.485 nan 8.380 nan 0.000 0.463 249 I N -0.266 120.375 120.570 0.120 0.000 3.904 249 I HA 0.292 4.462 4.170 -0.000 0.000 0.333 249 I C 1.013 177.258 176.117 0.213 0.000 1.361 249 I CA 0.078 61.470 61.300 0.153 0.000 1.116 249 I CB 0.039 38.053 38.000 0.023 0.000 1.028 249 I HN -0.118 nan 8.210 nan 0.000 0.398 250 S N -0.825 114.947 115.700 0.120 0.000 2.511 250 S HA 0.069 4.539 4.470 -0.000 0.000 0.214 250 S C 0.627 175.121 174.600 -0.176 0.000 0.997 250 S CA -0.076 58.116 58.200 -0.013 0.000 0.908 250 S CB -0.473 62.747 63.200 0.034 0.000 0.803 250 S HN 0.623 nan 8.310 nan 0.000 0.504 251 H N 0.470 119.444 119.070 -0.160 0.000 2.517 251 H HA 0.431 4.987 4.556 -0.000 0.000 0.317 251 H C -0.214 174.965 175.328 -0.249 0.000 1.080 251 H CA -1.103 54.829 56.048 -0.193 0.000 1.301 251 H CB 0.409 30.150 29.762 -0.036 0.000 1.425 251 H HN 0.063 nan 8.280 nan 0.000 0.471 252 Y N 3.667 123.576 120.300 -0.651 0.000 2.632 252 Y HA 0.130 4.680 4.550 -0.001 0.000 0.301 252 Y C 1.683 177.278 175.900 -0.507 0.000 1.172 252 Y CA 0.725 58.390 58.100 -0.726 0.000 1.328 252 Y CB -0.631 37.459 38.460 -0.616 0.000 1.016 252 Y HN 0.905 nan 8.280 nan 0.000 0.529 253 A N 0.537 122.876 122.820 -0.801 0.000 2.687 253 A HA -0.099 4.221 4.320 -0.000 0.000 0.299 253 A C 0.631 178.147 177.584 -0.113 0.000 1.497 253 A CA 1.000 52.840 52.037 -0.328 0.000 0.751 253 A CB -1.810 17.203 19.000 0.021 0.000 1.048 253 A HN 0.345 nan 8.150 nan 0.000 0.464 254 S N -1.508 114.108 115.700 -0.141 0.000 2.547 254 S HA 0.574 5.043 4.470 -0.000 0.000 0.270 254 S C 0.155 174.770 174.600 0.024 0.000 1.150 254 S CA 0.089 58.274 58.200 -0.025 0.000 0.850 254 S CB 1.160 64.325 63.200 -0.057 0.000 1.118 254 S HN 0.269 nan 8.310 nan 0.000 0.461 255 D N 1.112 121.537 120.400 0.042 0.000 2.317 255 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 255 D C 0.630 176.946 176.300 0.026 0.000 0.966 255 D CA 0.834 54.866 54.000 0.053 0.000 0.876 255 D CB 0.030 40.860 40.800 0.050 0.000 0.927 255 D HN 0.337 nan 8.370 nan 0.000 0.519 256 V N 1.993 121.905 119.914 -0.003 0.000 2.583 256 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 256 V C 0.834 176.893 176.094 -0.058 0.000 1.051 256 V CA -0.736 61.546 62.300 -0.031 0.000 1.010 256 V CB 1.341 33.134 31.823 -0.050 0.000 0.988 256 V HN 0.086 nan 8.190 nan 0.000 0.478 257 S N 3.775 119.444 115.700 -0.051 0.000 2.592 257 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 257 S C 1.410 175.915 174.600 -0.158 0.000 1.326 257 S CA -0.083 58.082 58.200 -0.059 0.000 1.024 257 S CB 1.401 64.586 63.200 -0.025 0.000 0.921 257 S HN 1.117 nan 8.310 nan 0.000 0.527 258 A N 1.819 124.511 122.820 -0.214 0.000 1.958 258 A HA -0.228 4.091 4.320 -0.000 0.000 0.221 258 A C 1.812 179.257 177.584 -0.231 0.000 1.178 258 A CA 1.997 53.795 52.037 -0.399 0.000 0.642 258 A CB -1.233 17.602 19.000 -0.275 0.000 0.816 258 A HN 1.005 nan 8.150 nan 0.000 0.453 259 D N -0.746 119.584 120.400 -0.117 0.000 2.350 259 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 259 D C 1.070 177.349 176.300 -0.036 0.000 0.968 259 D CA 1.215 55.177 54.000 -0.063 0.000 0.894 259 D CB -0.251 40.529 40.800 -0.034 0.000 0.909 259 D HN 0.514 nan 8.370 nan 0.000 0.520 260 K N -0.692 119.668 120.400 -0.067 0.000 2.564 260 K HA 0.228 4.548 4.320 -0.000 0.000 0.205 260 K C -0.694 175.862 176.600 -0.074 0.000 1.053 260 K CA -0.560 55.709 56.287 -0.030 0.000 1.072 260 K CB 0.854 33.336 32.500 -0.030 0.000 0.822 260 K HN -0.032 nan 8.250 nan 0.000 0.497 261 L N 0.945 122.076 121.223 -0.153 0.000 2.334 261 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 261 L C -0.687 176.050 176.870 -0.223 0.000 1.014 261 L CA -0.888 53.806 54.840 -0.244 0.000 0.815 261 L CB 2.023 43.803 42.059 -0.464 0.000 1.268 261 L HN -0.242 nan 8.230 nan 0.000 0.428 262 V N 2.121 121.876 119.914 -0.265 0.000 2.378 262 V HA 0.569 4.689 4.120 -0.000 0.000 0.288 262 V C 0.203 176.076 176.094 -0.368 0.000 1.016 262 V CA -0.576 61.539 62.300 -0.308 0.000 0.840 262 V CB 1.595 33.094 31.823 -0.540 0.000 0.994 262 V HN 0.920 nan 8.190 nan 0.000 0.431 263 T N 1.274 115.686 114.554 -0.237 0.000 2.923 263 T HA 0.870 5.220 4.350 -0.000 0.000 0.281 263 T C -0.848 173.867 174.700 0.025 0.000 0.995 263 T CA -0.582 61.406 62.100 -0.187 0.000 0.985 263 T CB 2.256 71.144 68.868 0.033 0.000 1.114 263 T HN 0.994 nan 8.240 nan 0.000 0.548 264 W N -1.360 120.004 121.300 0.106 0.000 3.057 264 W HA 0.594 5.254 4.660 0.000 0.000 0.328 264 W C -0.670 175.868 176.519 0.031 0.000 1.232 264 W CA -1.205 56.205 57.345 0.109 0.000 1.187 264 W CB -0.007 29.496 29.460 0.072 0.000 1.417 264 W HN 0.402 nan 8.180 nan 0.000 0.569 265 V N 1.093 121.238 119.914 0.384 0.000 2.500 265 V HA 0.054 4.174 4.120 -0.000 0.000 0.243 265 V C 0.541 176.664 176.094 0.049 0.000 1.039 265 V CA 2.165 64.562 62.300 0.162 0.000 1.053 265 V CB -0.393 31.490 31.823 0.099 0.000 0.695 265 V HN 0.621 nan 8.190 nan 0.000 0.463 266 E N -0.356 119.762 120.200 -0.138 0.000 2.445 266 E HA 0.583 4.933 4.350 -0.000 0.000 0.279 266 E C -1.022 174.962 176.600 -1.027 0.000 1.018 266 E CA -0.560 55.537 56.400 -0.504 0.000 0.816 266 E CB 2.102 31.552 29.700 -0.416 0.000 1.356 266 E HN 0.147 nan 8.360 nan 0.000 0.462 267 S N -0.609 114.318 115.700 -1.290 0.000 2.638 267 S HA 0.273 4.742 4.470 -0.000 0.000 0.302 267 S C 1.071 174.806 174.600 -1.441 0.000 1.096 267 S CA -0.261 57.050 58.200 -1.482 0.000 0.953 267 S CB 0.897 63.029 63.200 -1.780 0.000 1.107 267 S HN 0.821 nan 8.310 nan 0.000 0.503 268 H N 0.558 118.761 119.070 -1.445 0.000 2.422 268 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 268 H C 0.731 175.363 175.328 -1.160 0.000 1.098 268 H CA 1.791 56.758 56.048 -1.802 0.000 1.315 268 H CB -0.685 28.239 29.762 -1.396 0.000 1.382 268 H HN 0.677 nan 8.280 nan 0.000 0.523 269 D N 1.041 120.573 120.400 -1.447 0.000 2.097 269 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 269 D C 2.251 178.212 176.300 -0.565 0.000 0.984 269 D CA 2.653 56.128 54.000 -0.874 0.000 0.826 269 D CB -0.154 40.241 40.800 -0.676 0.000 0.973 269 D HN 0.650 nan 8.370 nan 0.000 0.460 270 T N -1.671 112.531 114.554 -0.586 0.000 2.929 270 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 270 T C 1.910 176.387 174.700 -0.371 0.000 1.085 270 T CA 0.767 62.634 62.100 -0.388 0.000 1.125 270 T CB -0.356 68.294 68.868 -0.363 0.000 0.874 270 T HN 0.173 nan 8.240 nan 0.000 0.494 271 Y N 1.572 121.468 120.300 -0.673 0.000 2.266 271 Y HA 0.564 5.114 4.550 -0.000 0.000 0.294 271 Y C 2.649 178.252 175.900 -0.495 0.000 1.127 271 Y CA 0.320 58.065 58.100 -0.592 0.000 1.140 271 Y CB -0.576 37.433 38.460 -0.753 0.000 1.071 271 Y HN 0.193 nan 8.280 nan 0.000 0.525 272 A N 0.536 123.140 122.820 -0.361 0.000 2.016 272 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 272 A C 1.027 178.693 177.584 0.136 0.000 1.162 272 A CA 0.272 52.171 52.037 -0.230 0.000 0.662 272 A CB -0.738 17.719 19.000 -0.906 0.000 0.812 272 A HN 0.452 nan 8.150 nan 0.000 0.450 273 N N 0.862 119.604 118.700 0.070 0.000 2.340 273 N HA 0.003 4.743 4.740 -0.000 0.000 0.236 273 N C -0.106 175.458 175.510 0.091 0.000 1.296 273 N CA 0.068 53.245 53.050 0.212 0.000 0.896 273 N CB 0.332 38.869 38.487 0.082 0.000 1.127 273 N HN 0.145 nan 8.380 nan 0.000 0.442 274 D N 0.278 120.733 120.400 0.091 0.000 2.351 274 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 274 D C 0.584 176.874 176.300 -0.017 0.000 0.968 274 D CA 0.891 54.913 54.000 0.037 0.000 0.899 274 D CB 0.064 40.877 40.800 0.022 0.000 0.907 274 D HN 0.436 nan 8.370 nan 0.000 0.514 275 D N 0.718 121.098 120.400 -0.032 0.000 2.269 275 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 275 D C 0.385 176.646 176.300 -0.064 0.000 0.963 275 D CA 0.345 54.317 54.000 -0.047 0.000 0.864 275 D CB 0.072 40.843 40.800 -0.049 0.000 0.936 275 D HN 0.331 nan 8.370 nan 0.000 0.505 276 E N 0.395 120.531 120.200 -0.108 0.000 2.269 276 E HA -0.293 4.057 4.350 -0.000 0.000 0.223 276 E C 0.919 177.468 176.600 -0.084 0.000 1.244 276 E CA 0.538 56.838 56.400 -0.167 0.000 0.713 276 E CB -1.078 28.531 29.700 -0.153 0.000 1.178 276 E HN 0.541 nan 8.360 nan 0.000 0.370 277 E N 0.556 120.713 120.200 -0.071 0.000 2.110 277 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 277 E C 1.687 178.356 176.600 0.115 0.000 0.988 277 E CA 1.893 58.307 56.400 0.022 0.000 0.804 277 E CB 0.075 29.779 29.700 0.007 0.000 0.745 277 E HN 0.325 nan 8.360 nan 0.000 0.458 278 S N -1.807 113.854 115.700 -0.066 0.000 2.603 278 S HA 0.114 4.584 4.470 -0.000 0.000 0.232 278 S C 1.521 175.857 174.600 -0.440 0.000 1.016 278 S CA 0.116 58.191 58.200 -0.209 0.000 0.976 278 S CB 0.179 63.225 63.200 -0.256 0.000 0.921 278 S HN 0.200 nan 8.310 nan 0.000 0.516 279 T N 2.564 116.917 114.554 -0.335 0.000 2.869 279 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 279 T C 1.651 176.194 174.700 -0.263 0.000 1.082 279 T CA 1.526 63.359 62.100 -0.445 0.000 1.123 279 T CB -0.674 67.842 68.868 -0.587 0.000 0.856 279 T HN 0.837 nan 8.240 nan 0.000 0.499 280 W N 1.567 122.793 121.300 -0.125 0.000 2.363 280 W HA 0.096 4.756 4.660 -0.000 0.000 0.296 280 W C 0.767 177.266 176.519 -0.033 0.000 1.212 280 W CA -0.058 57.242 57.345 -0.075 0.000 1.260 280 W CB -1.242 28.180 29.460 -0.063 0.000 1.131 280 W HN 0.211 nan 8.180 nan 0.000 0.530 281 M N 2.364 121.345 119.600 -1.032 0.000 2.224 281 M HA -0.060 4.419 4.480 -0.000 0.000 0.297 281 M C 1.043 177.188 176.300 -0.259 0.000 1.047 281 M CA 1.427 56.213 55.300 -0.856 0.000 1.125 281 M CB 0.094 32.085 32.600 -1.016 0.000 1.413 281 M HN 0.018 nan 8.290 nan 0.000 0.431 282 S N -0.639 114.977 115.700 -0.141 0.000 2.759 282 S HA 0.353 4.823 4.470 -0.000 0.000 0.310 282 S C 0.184 174.758 174.600 -0.043 0.000 1.123 282 S CA -0.903 57.273 58.200 -0.039 0.000 0.959 282 S CB 1.391 64.605 63.200 0.023 0.000 1.172 282 S HN 0.636 nan 8.310 nan 0.000 0.539 283 D N 0.735 121.132 120.400 -0.004 0.000 2.144 283 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 283 D C 1.126 177.443 176.300 0.028 0.000 0.978 283 D CA 1.168 55.175 54.000 0.012 0.000 0.833 283 D CB -0.296 40.520 40.800 0.026 0.000 0.961 283 D HN 0.536 nan 8.370 nan 0.000 0.470 284 D N 0.441 120.860 120.400 0.031 0.000 2.178 284 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 284 D C 1.472 177.799 176.300 0.046 0.000 0.974 284 D CA 0.663 54.691 54.000 0.046 0.000 0.841 284 D CB -0.062 40.768 40.800 0.050 0.000 0.953 284 D HN 0.198 nan 8.370 nan 0.000 0.478 285 D N 0.498 120.911 120.400 0.020 0.000 2.117 285 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 285 D C 2.206 178.504 176.300 -0.004 0.000 0.987 285 D CA 0.426 54.427 54.000 0.002 0.000 0.829 285 D CB 0.063 40.809 40.800 -0.089 0.000 0.961 285 D HN 0.192 nan 8.370 nan 0.000 0.460 286 I N 1.268 121.829 120.570 -0.016 0.000 2.179 286 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 286 I C 2.434 178.643 176.117 0.153 0.000 1.088 286 I CA 1.011 62.326 61.300 0.025 0.000 1.357 286 I CB -0.938 37.050 38.000 -0.020 0.000 1.051 286 I HN 0.014 nan 8.210 nan 0.000 0.409 287 R N 0.674 121.260 120.500 0.143 0.000 2.094 287 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 287 R C 2.414 178.824 176.300 0.183 0.000 1.137 287 R CA 1.312 57.525 56.100 0.188 0.000 0.943 287 R CB -0.569 29.804 30.300 0.121 0.000 0.850 287 R HN 0.335 nan 8.270 nan 0.000 0.433 288 L N -0.339 120.952 121.223 0.112 0.000 2.017 288 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 288 L C 2.678 179.575 176.870 0.046 0.000 1.073 288 L CA 1.510 56.392 54.840 0.071 0.000 0.745 288 L CB -0.959 41.132 42.059 0.053 0.000 0.894 288 L HN 0.387 nan 8.230 nan 0.000 0.432 289 G N -0.831 108.009 108.800 0.068 0.000 2.440 289 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 289 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 289 G C 1.449 176.425 174.900 0.126 0.000 1.154 289 G CA 0.330 45.459 45.100 0.048 0.000 0.767 289 G HN 0.499 nan 8.290 nan 0.000 0.552 290 W N 1.476 122.799 121.300 0.038 0.000 2.381 290 W HA -0.005 4.655 4.660 0.000 0.000 0.301 290 W C 2.612 179.172 176.519 0.068 0.000 1.205 290 W CA 1.268 58.677 57.345 0.107 0.000 1.285 290 W CB -0.076 29.516 29.460 0.220 0.000 1.133 290 W HN 0.323 nan 8.180 nan 0.000 0.521 291 A N 0.238 123.126 122.820 0.113 0.000 1.978 291 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 291 A C 2.012 179.531 177.584 -0.108 0.000 1.170 291 A CA 2.157 54.189 52.037 -0.008 0.000 0.636 291 A CB -1.027 17.995 19.000 0.037 0.000 0.810 291 A HN 0.153 nan 8.150 nan 0.000 0.448 292 V N 0.752 120.538 119.914 -0.214 0.000 2.239 292 V HA -0.221 3.899 4.120 -0.000 0.000 0.242 292 V C 2.525 178.499 176.094 -0.200 0.000 1.038 292 V CA 1.858 63.892 62.300 -0.443 0.000 1.002 292 V CB -0.809 30.628 31.823 -0.643 0.000 0.641 292 V HN 0.763 nan 8.190 nan 0.000 0.449 293 I N -0.032 120.451 120.570 -0.144 0.000 2.394 293 I HA -0.062 4.107 4.170 -0.000 0.000 0.251 293 I C 2.111 178.140 176.117 -0.148 0.000 1.136 293 I CA 1.922 63.203 61.300 -0.031 0.000 1.425 293 I CB -0.552 37.462 38.000 0.024 0.000 1.079 293 I HN 0.163 nan 8.210 nan 0.000 0.425 294 A N 1.208 123.773 122.820 -0.425 0.000 2.251 294 A HA 0.066 4.385 4.320 -0.000 0.000 0.209 294 A C 2.303 179.902 177.584 0.025 0.000 1.187 294 A CA 0.849 52.603 52.037 -0.471 0.000 0.823 294 A CB -0.589 17.654 19.000 -1.262 0.000 0.846 294 A HN 0.652 nan 8.150 nan 0.000 0.486 295 S N -0.710 115.032 115.700 0.069 0.000 2.486 295 S HA 0.156 4.626 4.470 -0.000 0.000 0.220 295 S C 1.079 175.841 174.600 0.270 0.000 1.011 295 S CA -0.446 57.907 58.200 0.255 0.000 0.921 295 S CB -0.044 63.253 63.200 0.161 0.000 0.785 295 S HN 0.429 nan 8.310 nan 0.000 0.517 296 R N 2.631 123.246 120.500 0.193 0.000 2.827 296 R HA 0.311 4.650 4.340 -0.000 0.000 0.269 296 R C 0.453 176.810 176.300 0.095 0.000 1.048 296 R CA 0.513 56.716 56.100 0.171 0.000 1.173 296 R CB 0.159 30.587 30.300 0.214 0.000 1.070 296 R HN 0.599 nan 8.270 nan 0.000 0.498 297 S N -1.660 114.080 115.700 0.065 0.000 2.621 297 S HA 0.608 5.078 4.470 -0.000 0.000 0.302 297 S C 0.955 175.553 174.600 -0.004 0.000 1.093 297 S CA -0.050 58.136 58.200 -0.023 0.000 1.017 297 S CB 2.135 65.310 63.200 -0.041 0.000 1.077 297 S HN 0.836 nan 8.310 nan 0.000 0.517 298 G N 1.531 110.300 108.800 -0.051 0.000 2.990 298 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.225 298 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.225 298 G C 0.439 175.292 174.900 -0.078 0.000 1.304 298 G CA 0.478 45.544 45.100 -0.056 0.000 0.816 298 G HN 1.971 nan 8.290 nan 0.000 0.528 299 S N 0.379 116.016 115.700 -0.105 0.000 2.603 299 S HA 0.602 5.072 4.470 -0.000 0.000 0.268 299 S C -0.098 174.469 174.600 -0.054 0.000 1.317 299 S CA 0.663 58.762 58.200 -0.168 0.000 1.012 299 S CB 1.797 64.789 63.200 -0.347 0.000 0.926 299 S HN 0.841 nan 8.310 nan 0.000 0.539 300 T N 3.898 118.393 114.554 -0.098 0.000 2.788 300 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 300 T C -2.586 172.060 174.700 -0.090 0.000 1.009 300 T CA -1.224 60.819 62.100 -0.095 0.000 0.949 300 T CB 1.138 69.900 68.868 -0.176 0.000 0.946 300 T HN 0.541 nan 8.240 nan 0.000 0.453 301 P HA 0.241 nan 4.420 nan 0.000 0.275 301 P C -0.811 176.662 177.300 0.288 0.000 1.227 301 P CA -0.581 62.515 63.100 -0.006 0.000 0.781 301 P CB 1.254 32.708 31.700 -0.410 0.000 0.906 302 L N 4.841 126.348 121.223 0.474 0.000 2.353 302 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 302 L C -0.718 176.521 176.870 0.615 0.000 1.003 302 L CA -1.102 54.039 54.840 0.502 0.000 0.862 302 L CB 0.307 42.620 42.059 0.424 0.000 1.221 302 L HN 0.272 nan 8.230 nan 0.000 0.430 303 F N 5.083 125.235 119.950 0.336 0.000 2.467 303 F HA 0.190 4.717 4.527 -0.000 0.000 0.362 303 F C -0.466 175.339 175.800 0.009 0.000 1.090 303 F CA -0.093 57.835 58.000 -0.121 0.000 1.202 303 F CB 0.700 39.284 39.000 -0.693 0.000 1.113 303 F HN 0.381 nan 8.300 nan 0.000 0.541 304 F N 6.386 125.946 119.950 -0.650 0.000 2.371 304 F HA 0.301 4.828 4.527 -0.000 0.000 0.363 304 F C 0.044 175.531 175.800 -0.521 0.000 1.122 304 F CA -0.581 57.135 58.000 -0.475 0.000 1.129 304 F CB 0.595 39.286 39.000 -0.514 0.000 1.173 304 F HN 0.334 nan 8.300 nan 0.000 0.489 305 S N 7.431 122.608 115.700 -0.873 0.000 2.405 305 S HA 0.354 4.824 4.470 -0.000 0.000 0.291 305 S C 0.344 174.300 174.600 -1.073 0.000 1.137 305 S CA -0.592 57.283 58.200 -0.541 0.000 1.061 305 S CB -0.183 62.982 63.200 -0.058 0.000 1.001 305 S HN 0.741 nan 8.310 nan 0.000 0.507 306 R N 4.103 124.070 120.500 -0.888 0.000 2.615 306 R HA 0.295 4.635 4.340 -0.000 0.000 0.270 306 R C -2.480 173.675 176.300 -0.242 0.000 1.081 306 R CA -1.707 53.931 56.100 -0.770 0.000 1.154 306 R CB -0.145 29.840 30.300 -0.525 0.000 1.063 306 R HN 0.395 nan 8.270 nan 0.000 0.519 307 P HA -0.098 nan 4.420 nan 0.000 0.266 307 P C -0.755 176.584 177.300 0.065 0.000 1.195 307 P CA 0.106 63.285 63.100 0.131 0.000 0.768 307 P CB 0.405 32.319 31.700 0.356 0.000 0.838 308 D N 2.137 122.554 120.400 0.029 0.000 2.487 308 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 308 D C 1.537 177.869 176.300 0.054 0.000 1.154 308 D CA 2.089 56.101 54.000 0.019 0.000 0.876 308 D CB -0.189 40.601 40.800 -0.016 0.000 1.161 308 D HN 0.621 nan 8.370 nan 0.000 0.478 309 G N 2.318 111.148 108.800 0.050 0.000 2.284 309 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.247 309 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.247 309 G C 0.784 175.733 174.900 0.081 0.000 1.012 309 G CA 0.337 45.473 45.100 0.059 0.000 0.618 309 G HN 0.910 nan 8.290 nan 0.000 0.521 310 G N -0.108 108.762 108.800 0.117 0.000 2.636 310 G HA2 0.702 4.662 3.960 -0.000 0.000 0.246 310 G HA3 0.702 4.662 3.960 -0.000 0.000 0.246 310 G C 0.690 175.675 174.900 0.142 0.000 1.216 310 G CA 1.218 46.420 45.100 0.171 0.000 0.854 310 G HN 2.011 nan 8.290 nan 0.000 0.572 311 G N -0.092 108.786 108.800 0.129 0.000 2.340 311 G HA2 0.218 4.177 3.960 -0.000 0.000 0.527 311 G HA3 0.218 4.177 3.960 -0.000 0.000 0.527 311 G C -0.075 174.834 174.900 0.016 0.000 1.381 311 G CA -0.113 45.033 45.100 0.076 0.000 1.001 311 G HN 1.383 nan 8.290 nan 0.000 0.626 312 N N -0.537 118.167 118.700 0.005 0.000 2.738 312 N HA -0.163 4.576 4.740 -0.000 0.000 0.249 312 N C 1.640 177.166 175.510 0.026 0.000 1.047 312 N CA 2.860 55.933 53.050 0.038 0.000 0.707 312 N CB -1.083 37.430 38.487 0.044 0.000 0.937 312 N HN 2.610 nan 8.380 nan 0.000 0.545 313 G N -2.358 106.437 108.800 -0.009 0.000 2.268 313 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.240 313 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.240 313 G C 0.061 174.883 174.900 -0.130 0.000 1.010 313 G CA 0.259 45.334 45.100 -0.042 0.000 0.618 313 G HN 0.472 nan 8.290 nan 0.000 0.516 314 V N 2.435 122.283 119.914 -0.109 0.000 2.353 314 V HA 0.365 4.485 4.120 -0.000 0.000 0.264 314 V C 1.675 177.629 176.094 -0.234 0.000 1.049 314 V CA 0.239 62.462 62.300 -0.128 0.000 0.896 314 V CB 1.039 32.844 31.823 -0.029 0.000 1.025 314 V HN 0.427 nan 8.190 nan 0.000 0.475 315 R N 3.320 123.529 120.500 -0.485 0.000 2.062 315 R HA 0.042 4.382 4.340 -0.000 0.000 0.231 315 R C -0.197 175.740 176.300 -0.604 0.000 1.136 315 R CA 1.450 57.005 56.100 -0.909 0.000 0.948 315 R CB 0.077 29.445 30.300 -1.553 0.000 0.845 315 R HN 0.581 nan 8.270 nan 0.000 0.430 316 F N 0.816 120.862 119.950 0.161 0.000 2.552 316 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 316 F C -1.508 174.367 175.800 0.126 0.000 1.112 316 F CA -2.698 55.413 58.000 0.184 0.000 1.129 316 F CB 1.288 40.412 39.000 0.206 0.000 1.360 316 F HN -0.047 nan 8.300 nan 0.000 0.473 317 P HA 0.066 nan 4.420 nan 0.000 0.223 317 P C 1.159 178.545 177.300 0.142 0.000 1.151 317 P CA 1.441 64.631 63.100 0.150 0.000 0.787 317 P CB 0.525 32.293 31.700 0.114 0.000 0.788 318 G N 0.089 108.990 108.800 0.168 0.000 2.175 318 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 318 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 318 G C 1.035 175.984 174.900 0.081 0.000 0.982 318 G CA 0.472 45.644 45.100 0.121 0.000 0.641 318 G HN 0.251 nan 8.290 nan 0.000 0.527 319 K N 0.621 121.068 120.400 0.077 0.000 2.057 319 K HA 0.151 4.471 4.320 -0.000 0.000 0.207 319 K C 1.820 178.436 176.600 0.026 0.000 1.049 319 K CA 1.860 58.173 56.287 0.045 0.000 0.931 319 K CB -0.205 32.318 32.500 0.039 0.000 0.714 319 K HN 0.857 nan 8.250 nan 0.000 0.440 320 T N -2.577 111.997 114.554 0.033 0.000 2.831 320 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 320 T C -0.904 173.802 174.700 0.009 0.000 1.070 320 T CA -1.116 60.984 62.100 -0.000 0.000 1.010 320 T CB 1.912 70.757 68.868 -0.038 0.000 1.264 320 T HN 0.123 nan 8.240 nan 0.000 0.532 321 Q N -0.184 119.602 119.800 -0.024 0.000 2.668 321 Q HA 0.654 4.994 4.340 -0.000 0.000 0.298 321 Q C -0.738 175.223 176.000 -0.064 0.000 1.071 321 Q CA -1.302 54.484 55.803 -0.027 0.000 0.789 321 Q CB 1.338 30.066 28.738 -0.016 0.000 1.497 321 Q HN 0.701 nan 8.270 nan 0.000 0.460 322 I N 1.318 121.847 120.570 -0.069 0.000 2.821 322 I HA 0.028 4.198 4.170 -0.000 0.000 0.294 322 I C 1.098 177.174 176.117 -0.069 0.000 1.210 322 I CA 2.038 63.276 61.300 -0.104 0.000 1.430 322 I CB -0.312 37.646 38.000 -0.069 0.000 1.356 322 I HN 1.101 nan 8.210 nan 0.000 0.563 323 G N 4.266 113.005 108.800 -0.102 0.000 2.424 323 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.207 323 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.207 323 G C 0.100 174.928 174.900 -0.120 0.000 1.061 323 G CA -0.420 44.626 45.100 -0.089 0.000 0.657 323 G HN 0.552 nan 8.290 nan 0.000 0.508 324 D N 1.000 121.307 120.400 -0.155 0.000 2.363 324 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 324 D C 0.971 177.000 176.300 -0.452 0.000 1.236 324 D CA -0.114 53.746 54.000 -0.233 0.000 0.927 324 D CB 0.606 41.298 40.800 -0.180 0.000 1.150 324 D HN 0.480 nan 8.370 nan 0.000 0.458 325 R N -0.348 119.766 120.500 -0.645 0.000 2.615 325 R HA 0.402 4.741 4.340 -0.000 0.000 0.270 325 R C 0.657 176.422 176.300 -0.892 0.000 1.081 325 R CA -0.364 54.951 56.100 -1.308 0.000 1.154 325 R CB 0.452 30.087 30.300 -1.109 0.000 1.063 325 R HN 0.460 nan 8.270 nan 0.000 0.519 326 G N 0.485 108.719 108.800 -0.944 0.000 2.494 326 G HA2 0.096 4.056 3.960 -0.000 0.000 0.270 326 G HA3 0.096 4.056 3.960 -0.000 0.000 0.270 326 G C -0.528 174.323 174.900 -0.083 0.000 1.423 326 G CA -0.322 44.657 45.100 -0.202 0.000 1.055 326 G HN 0.738 nan 8.290 nan 0.000 0.536 327 S N -1.401 114.327 115.700 0.045 0.000 2.589 327 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 327 S C 1.375 176.118 174.600 0.238 0.000 1.342 327 S CA 0.292 58.545 58.200 0.088 0.000 1.005 327 S CB 1.335 64.573 63.200 0.065 0.000 0.909 327 S HN 1.318 nan 8.310 nan 0.000 0.555 328 A N 0.875 123.776 122.820 0.134 0.000 2.239 328 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 328 A C 1.701 179.221 177.584 -0.106 0.000 1.171 328 A CA 0.279 52.338 52.037 0.035 0.000 0.768 328 A CB -0.839 18.126 19.000 -0.059 0.000 0.790 328 A HN 0.877 nan 8.150 nan 0.000 0.478 329 L N -0.061 121.204 121.223 0.070 0.000 2.129 329 L HA -0.184 4.155 4.340 -0.000 0.000 0.212 329 L C 2.133 178.968 176.870 -0.059 0.000 1.087 329 L CA 2.372 57.248 54.840 0.060 0.000 0.757 329 L CB -0.941 41.239 42.059 0.201 0.000 0.896 329 L HN 0.649 nan 8.230 nan 0.000 0.434 330 F N 0.923 120.838 119.950 -0.057 0.000 2.307 330 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 330 F C 1.644 177.332 175.800 -0.187 0.000 1.076 330 F CA 1.144 58.935 58.000 -0.350 0.000 1.383 330 F CB -1.056 37.883 39.000 -0.102 0.000 1.055 330 F HN 0.453 nan 8.300 nan 0.000 0.526 331 E N 0.291 119.859 120.200 -1.052 0.000 2.651 331 E HA 0.132 4.482 4.350 -0.000 0.000 0.208 331 E C -0.653 175.698 176.600 -0.414 0.000 0.997 331 E CA -0.444 55.518 56.400 -0.731 0.000 1.020 331 E CB -0.424 28.723 29.700 -0.922 0.000 1.052 331 E HN 0.394 nan 8.360 nan 0.000 0.465 332 D N 1.659 121.866 120.400 -0.321 0.000 2.424 332 D HA -0.102 4.538 4.640 -0.000 0.000 0.244 332 D C 1.239 177.461 176.300 -0.131 0.000 1.134 332 D CA 0.140 54.033 54.000 -0.178 0.000 0.881 332 D CB 1.223 41.959 40.800 -0.107 0.000 1.191 332 D HN 0.185 nan 8.370 nan 0.000 0.445 333 Q N 3.305 123.053 119.800 -0.087 0.000 2.156 333 Q HA -0.336 4.004 4.340 -0.000 0.000 0.211 333 Q C 1.652 177.636 176.000 -0.025 0.000 0.995 333 Q CA 2.152 57.923 55.803 -0.054 0.000 0.877 333 Q CB -0.183 28.536 28.738 -0.031 0.000 0.920 333 Q HN 0.666 nan 8.270 nan 0.000 0.416 334 A N 0.702 123.519 122.820 -0.006 0.000 1.877 334 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 334 A C 2.002 179.627 177.584 0.069 0.000 1.186 334 A CA 1.447 53.506 52.037 0.036 0.000 0.620 334 A CB -0.569 18.463 19.000 0.053 0.000 0.822 334 A HN 0.494 nan 8.150 nan 0.000 0.443 335 I N 0.073 120.656 120.570 0.023 0.000 2.142 335 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 335 I C 2.564 178.679 176.117 -0.003 0.000 1.078 335 I CA 1.246 62.549 61.300 0.005 0.000 1.343 335 I CB -1.486 36.333 38.000 -0.301 0.000 1.046 335 I HN 0.142 nan 8.210 nan 0.000 0.405 336 V N 1.549 121.396 119.914 -0.111 0.000 2.287 336 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 336 V C 2.881 178.972 176.094 -0.006 0.000 1.053 336 V CA 1.834 64.058 62.300 -0.127 0.000 1.027 336 V CB -1.308 30.432 31.823 -0.137 0.000 0.646 336 V HN 0.469 nan 8.190 nan 0.000 0.447 337 A N -0.187 122.656 122.820 0.038 0.000 1.948 337 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 337 A C 2.375 180.065 177.584 0.176 0.000 1.177 337 A CA 2.328 54.426 52.037 0.101 0.000 0.636 337 A CB -0.693 18.349 19.000 0.071 0.000 0.815 337 A HN 0.376 nan 8.150 nan 0.000 0.449 338 V N 0.590 120.608 119.914 0.175 0.000 2.453 338 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 338 V C 2.264 178.514 176.094 0.260 0.000 1.048 338 V CA 1.843 64.271 62.300 0.214 0.000 1.049 338 V CB -0.957 30.997 31.823 0.218 0.000 0.672 338 V HN 0.531 nan 8.190 nan 0.000 0.457 339 N N 0.632 119.457 118.700 0.209 0.000 2.043 339 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 339 N C 1.960 177.531 175.510 0.103 0.000 1.037 339 N CA 2.207 55.319 53.050 0.104 0.000 0.851 339 N CB -0.854 37.537 38.487 -0.160 0.000 1.027 339 N HN 0.449 nan 8.380 nan 0.000 0.422 340 T N 1.287 115.891 114.554 0.083 0.000 2.665 340 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 340 T C 1.705 176.466 174.700 0.101 0.000 1.035 340 T CA 1.060 63.211 62.100 0.086 0.000 1.151 340 T CB -0.601 68.343 68.868 0.127 0.000 0.862 340 T HN 0.227 nan 8.240 nan 0.000 0.438 341 F N 2.054 122.022 119.950 0.031 0.000 2.043 341 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 341 F C 2.511 178.249 175.800 -0.102 0.000 1.121 341 F CA 2.033 59.983 58.000 -0.084 0.000 1.199 341 F CB -0.677 38.340 39.000 0.029 0.000 0.968 341 F HN 0.265 nan 8.300 nan 0.000 0.478 342 H N 0.808 119.914 119.070 0.060 0.000 2.325 342 H HA -0.226 4.331 4.556 0.000 0.000 0.293 342 H C 1.903 177.120 175.328 -0.185 0.000 1.106 342 H CA 2.291 58.298 56.048 -0.067 0.000 1.247 342 H CB -0.503 29.262 29.762 0.005 0.000 1.359 342 H HN 0.330 nan 8.280 nan 0.000 0.488 343 N N 0.467 119.171 118.700 0.007 0.000 2.080 343 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 343 N C 2.274 177.668 175.510 -0.194 0.000 1.036 343 N CA 1.856 54.872 53.050 -0.058 0.000 0.846 343 N CB -0.716 37.765 38.487 -0.010 0.000 1.015 343 N HN 0.450 nan 8.380 nan 0.000 0.423 344 V N -1.492 118.261 119.914 -0.268 0.000 2.970 344 V HA 0.030 4.150 4.120 -0.000 0.000 0.260 344 V C 1.750 177.593 176.094 -0.419 0.000 1.100 344 V CA 1.093 63.201 62.300 -0.321 0.000 1.122 344 V CB -0.410 31.180 31.823 -0.389 0.000 0.721 344 V HN 0.080 nan 8.190 nan 0.000 0.483 345 M N 0.933 120.194 119.600 -0.565 0.000 2.495 345 M HA 0.440 4.920 4.480 -0.000 0.000 0.237 345 M C 1.244 177.302 176.300 -0.403 0.000 1.131 345 M CA 0.200 55.150 55.300 -0.582 0.000 1.032 345 M CB -0.866 31.176 32.600 -0.930 0.000 1.513 345 M HN 0.467 nan 8.290 nan 0.000 0.488 346 A N 0.623 123.232 122.820 -0.352 0.000 2.584 346 A HA 0.366 4.686 4.320 -0.000 0.000 0.239 346 A C 1.486 178.953 177.584 -0.196 0.000 1.043 346 A CA 1.237 53.110 52.037 -0.273 0.000 0.756 346 A CB -0.479 18.396 19.000 -0.208 0.000 0.963 346 A HN 0.829 nan 8.150 nan 0.000 0.511 347 G N 0.911 109.613 108.800 -0.163 0.000 2.490 347 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 347 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 347 G C 0.364 175.198 174.900 -0.111 0.000 1.151 347 G CA 0.203 45.233 45.100 -0.116 0.000 0.684 347 G HN 0.930 nan 8.290 nan 0.000 0.518 348 Q N 2.546 122.262 119.800 -0.140 0.000 2.349 348 Q HA 0.307 4.646 4.340 -0.000 0.000 0.287 348 Q C -1.733 174.209 176.000 -0.096 0.000 1.044 348 Q CA -0.387 55.343 55.803 -0.121 0.000 0.918 348 Q CB 0.997 29.637 28.738 -0.162 0.000 1.242 348 Q HN 0.496 nan 8.270 nan 0.000 0.405 349 P HA 0.121 nan 4.420 nan 0.000 0.279 349 P C -0.817 176.467 177.300 -0.028 0.000 1.282 349 P CA -0.273 62.803 63.100 -0.040 0.000 0.788 349 P CB 0.796 32.479 31.700 -0.029 0.000 1.139 350 E N -1.337 118.860 120.200 -0.006 0.000 2.336 350 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 350 E C -1.120 175.480 176.600 -0.001 0.000 0.906 350 E CA -0.927 55.480 56.400 0.012 0.000 0.781 350 E CB 2.082 31.808 29.700 0.044 0.000 1.261 350 E HN 0.384 nan 8.360 nan 0.000 0.436 351 E N 2.974 123.166 120.200 -0.014 0.000 2.409 351 E HA 0.240 4.590 4.350 -0.000 0.000 0.259 351 E C -1.128 175.423 176.600 -0.083 0.000 0.932 351 E CA -0.436 55.941 56.400 -0.038 0.000 0.809 351 E CB 0.956 30.631 29.700 -0.041 0.000 1.341 351 E HN 0.509 nan 8.360 nan 0.000 0.405 352 L N 2.601 123.779 121.223 -0.076 0.000 2.418 352 L HA 0.582 4.922 4.340 -0.000 0.000 0.265 352 L C 0.290 177.061 176.870 -0.164 0.000 1.143 352 L CA -0.277 54.469 54.840 -0.157 0.000 0.809 352 L CB 1.187 43.247 42.059 0.001 0.000 1.124 352 L HN 0.631 nan 8.230 nan 0.000 0.456 353 S N 0.724 116.263 115.700 -0.268 0.000 2.645 353 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 353 S C -1.383 173.113 174.600 -0.173 0.000 1.110 353 S CA -1.195 56.908 58.200 -0.162 0.000 0.823 353 S CB 1.320 64.441 63.200 -0.131 0.000 1.091 353 S HN 0.603 nan 8.310 nan 0.000 0.466 354 N N 1.546 120.202 118.700 -0.074 0.000 2.626 354 N HA 0.522 5.262 4.740 -0.000 0.000 0.242 354 N C -3.100 172.393 175.510 -0.028 0.000 1.005 354 N CA -1.364 51.666 53.050 -0.034 0.000 0.905 354 N CB 1.432 39.930 38.487 0.017 0.000 1.128 354 N HN 0.382 nan 8.380 nan 0.000 0.512 355 P HA 0.011 nan 4.420 nan 0.000 0.264 355 P C -0.268 177.033 177.300 0.003 0.000 1.183 355 P CA 0.332 63.422 63.100 -0.017 0.000 0.763 355 P CB 0.388 32.083 31.700 -0.009 0.000 0.807 356 N N 2.204 120.906 118.700 0.003 0.000 2.778 356 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 356 N C 0.986 176.501 175.510 0.008 0.000 1.069 356 N CA 1.806 54.861 53.050 0.007 0.000 0.831 356 N CB -2.050 36.445 38.487 0.013 0.000 1.142 356 N HN 0.823 nan 8.380 nan 0.000 0.573 357 G N -0.515 108.288 108.800 0.005 0.000 2.166 357 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.260 357 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.260 357 G C -0.050 174.859 174.900 0.016 0.000 0.986 357 G CA 0.495 45.600 45.100 0.008 0.000 0.683 357 G HN 0.712 nan 8.290 nan 0.000 0.527 358 N N 1.018 119.730 118.700 0.020 0.000 2.406 358 N HA 0.221 4.961 4.740 -0.000 0.000 0.251 358 N C 1.455 176.988 175.510 0.039 0.000 1.069 358 N CA 0.077 53.144 53.050 0.028 0.000 0.947 358 N CB 0.309 38.814 38.487 0.030 0.000 1.111 358 N HN 0.440 nan 8.380 nan 0.000 0.497 359 N N 2.981 121.705 118.700 0.041 0.000 2.519 359 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 359 N C 0.630 176.181 175.510 0.070 0.000 1.062 359 N CA 1.163 54.246 53.050 0.055 0.000 0.910 359 N CB -0.052 38.462 38.487 0.046 0.000 0.958 359 N HN 0.611 nan 8.380 nan 0.000 0.445 360 Q N -0.595 119.242 119.800 0.063 0.000 2.403 360 Q HA 0.163 4.502 4.340 -0.000 0.000 0.203 360 Q C -0.342 175.712 176.000 0.090 0.000 0.932 360 Q CA 0.227 56.072 55.803 0.070 0.000 0.945 360 Q CB 0.486 29.258 28.738 0.056 0.000 1.045 360 Q HN 0.434 nan 8.270 nan 0.000 0.511 361 I N 0.732 121.357 120.570 0.093 0.000 2.382 361 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 361 I C -0.632 175.565 176.117 0.134 0.000 1.002 361 I CA -0.865 60.497 61.300 0.102 0.000 1.135 361 I CB 0.593 38.632 38.000 0.064 0.000 1.288 361 I HN -0.061 nan 8.210 nan 0.000 0.448 362 F N 8.026 127.981 119.950 0.007 0.000 2.443 362 F HA 0.688 5.215 4.527 0.000 0.000 0.335 362 F C -0.409 175.378 175.800 -0.023 0.000 1.104 362 F CA -0.732 57.266 58.000 -0.003 0.000 1.013 362 F CB 1.592 40.591 39.000 -0.001 0.000 1.136 362 F HN 0.474 nan 8.300 nan 0.000 0.470 363 M N 6.954 125.995 119.600 -0.932 0.000 2.213 363 M HA 0.371 4.851 4.480 -0.000 0.000 0.286 363 M C -2.115 173.671 176.300 -0.857 0.000 1.008 363 M CA -0.525 54.373 55.300 -0.670 0.000 0.937 363 M CB 1.255 33.659 32.600 -0.326 0.000 1.600 363 M HN 0.664 nan 8.290 nan 0.000 0.450 364 N N 3.619 121.995 118.700 -0.540 0.000 2.342 364 N HA 0.374 5.114 4.740 -0.000 0.000 0.293 364 N C -1.947 173.503 175.510 -0.100 0.000 1.026 364 N CA -0.131 52.758 53.050 -0.268 0.000 0.857 364 N CB 2.231 40.733 38.487 0.025 0.000 1.256 364 N HN 0.846 nan 8.380 nan 0.000 0.484 365 Q N 2.695 122.463 119.800 -0.052 0.000 2.339 365 Q HA 0.367 4.706 4.340 -0.000 0.000 0.268 365 Q C -0.879 175.142 176.000 0.035 0.000 1.027 365 Q CA -0.817 54.984 55.803 -0.003 0.000 0.759 365 Q CB 0.817 29.528 28.738 -0.045 0.000 1.244 365 Q HN 0.320 nan 8.270 nan 0.000 0.464 366 R N 2.649 123.203 120.500 0.090 0.000 2.205 366 R HA 0.321 4.661 4.340 -0.000 0.000 0.342 366 R C 0.728 177.007 176.300 -0.035 0.000 1.058 366 R CA 0.689 56.796 56.100 0.012 0.000 0.904 366 R CB 0.310 30.574 30.300 -0.059 0.000 1.089 366 R HN 0.962 nan 8.270 nan 0.000 0.471 367 G N 2.555 111.333 108.800 -0.036 0.000 2.634 367 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.309 367 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.309 367 G C 0.221 175.107 174.900 -0.023 0.000 1.265 367 G CA 0.702 45.779 45.100 -0.037 0.000 0.998 367 G HN 0.640 nan 8.290 nan 0.000 0.551 368 S N -1.010 114.678 115.700 -0.021 0.000 2.843 368 S HA 0.571 5.041 4.470 -0.000 0.000 0.249 368 S C 0.918 175.524 174.600 0.009 0.000 1.047 368 S CA 0.613 58.810 58.200 -0.004 0.000 1.042 368 S CB 1.241 64.443 63.200 0.003 0.000 0.936 368 S HN 0.522 nan 8.310 nan 0.000 0.531 369 K N 1.446 121.841 120.400 -0.009 0.000 2.365 369 K HA 0.490 4.810 4.320 -0.000 0.000 0.195 369 K C 0.898 177.524 176.600 0.043 0.000 1.079 369 K CA 0.782 57.068 56.287 -0.003 0.000 0.979 369 K CB 0.703 33.152 32.500 -0.085 0.000 0.929 369 K HN 0.506 nan 8.250 nan 0.000 0.523 370 G N -0.844 107.988 108.800 0.055 0.000 2.692 370 G HA2 0.576 4.535 3.960 -0.000 0.000 0.291 370 G HA3 0.576 4.535 3.960 -0.000 0.000 0.291 370 G C -1.697 173.378 174.900 0.291 0.000 1.423 370 G CA -0.473 44.786 45.100 0.266 0.000 0.843 370 G HN -0.148 nan 8.290 nan 0.000 0.486 371 V N 0.090 120.151 119.914 0.245 0.000 2.733 371 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 371 V C -0.693 175.242 176.094 -0.266 0.000 1.084 371 V CA -0.634 61.647 62.300 -0.032 0.000 0.905 371 V CB 1.907 33.646 31.823 -0.140 0.000 1.010 371 V HN 0.675 nan 8.190 nan 0.000 0.424 372 V N 6.134 125.828 119.914 -0.366 0.000 2.495 372 V HA 0.604 4.723 4.120 -0.000 0.000 0.298 372 V C -0.507 175.463 176.094 -0.206 0.000 1.031 372 V CA -0.486 61.564 62.300 -0.418 0.000 0.871 372 V CB 1.898 33.391 31.823 -0.551 0.000 0.988 372 V HN 0.650 nan 8.190 nan 0.000 0.432 373 L N 3.943 125.067 121.223 -0.164 0.000 2.362 373 L HA 0.937 5.277 4.340 -0.000 0.000 0.271 373 L C -0.200 176.695 176.870 0.042 0.000 1.002 373 L CA -0.699 54.101 54.840 -0.067 0.000 0.818 373 L CB 2.107 44.084 42.059 -0.137 0.000 1.298 373 L HN 0.701 nan 8.230 nan 0.000 0.420 374 A N 1.932 124.841 122.820 0.149 0.000 2.381 374 A HA 0.617 4.937 4.320 -0.000 0.000 0.299 374 A C -1.200 176.466 177.584 0.137 0.000 1.049 374 A CA -0.518 51.607 52.037 0.147 0.000 0.715 374 A CB 1.308 20.411 19.000 0.172 0.000 1.222 374 A HN 0.638 nan 8.150 nan 0.000 0.428 375 N N 2.157 120.918 118.700 0.101 0.000 2.626 375 N HA 0.478 5.218 4.740 -0.000 0.000 0.242 375 N C 0.618 176.176 175.510 0.080 0.000 1.005 375 N CA 0.150 53.256 53.050 0.093 0.000 0.905 375 N CB 1.508 40.048 38.487 0.088 0.000 1.128 375 N HN 0.597 nan 8.380 nan 0.000 0.512 376 A N 2.314 125.182 122.820 0.080 0.000 2.119 376 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 376 A C 1.214 178.836 177.584 0.064 0.000 1.153 376 A CA 0.658 52.738 52.037 0.071 0.000 0.692 376 A CB -0.756 18.286 19.000 0.069 0.000 0.799 376 A HN 0.604 nan 8.150 nan 0.000 0.458 377 G N -0.606 108.230 108.800 0.060 0.000 2.614 377 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 377 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 377 G C 0.867 175.795 174.900 0.048 0.000 1.240 377 G CA 0.398 45.529 45.100 0.050 0.000 0.842 377 G HN 0.702 nan 8.290 nan 0.000 0.584 378 S N -1.477 114.247 115.700 0.040 0.000 2.577 378 S HA 0.279 4.749 4.470 -0.000 0.000 0.219 378 S C 0.823 175.442 174.600 0.032 0.000 0.962 378 S CA 0.282 58.504 58.200 0.037 0.000 0.921 378 S CB -0.133 63.086 63.200 0.033 0.000 0.789 378 S HN 1.006 nan 8.310 nan 0.000 0.497 379 S N 0.711 116.430 115.700 0.032 0.000 2.513 379 S HA 0.668 5.138 4.470 -0.000 0.000 0.299 379 S C -0.252 174.366 174.600 0.031 0.000 1.087 379 S CA -0.600 57.616 58.200 0.027 0.000 1.012 379 S CB 1.586 64.799 63.200 0.022 0.000 1.044 379 S HN 0.237 nan 8.310 nan 0.000 0.485 380 S N 1.292 117.008 115.700 0.026 0.000 2.563 380 S HA 0.423 4.893 4.470 -0.000 0.000 0.284 380 S C -0.335 174.280 174.600 0.025 0.000 1.331 380 S CA -0.234 57.982 58.200 0.027 0.000 1.047 380 S CB -0.183 63.027 63.200 0.015 0.000 0.859 380 S HN 0.808 nan 8.310 nan 0.000 0.514 381 V N 3.538 123.471 119.914 0.031 0.000 2.760 381 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 381 V C -0.246 175.860 176.094 0.019 0.000 1.077 381 V CA -0.816 61.501 62.300 0.029 0.000 0.910 381 V CB 2.299 34.150 31.823 0.046 0.000 1.008 381 V HN 0.862 nan 8.190 nan 0.000 0.424 382 S N 4.485 120.188 115.700 0.006 0.000 2.464 382 S HA 0.482 4.952 4.470 -0.000 0.000 0.313 382 S C -0.125 174.481 174.600 0.009 0.000 1.078 382 S CA -0.193 57.999 58.200 -0.013 0.000 1.096 382 S CB 0.008 63.194 63.200 -0.023 0.000 1.032 382 S HN 0.619 nan 8.310 nan 0.000 0.498 383 I N 3.915 124.506 120.570 0.034 0.000 2.779 383 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 383 I C 0.038 176.182 176.117 0.044 0.000 1.134 383 I CA 0.052 61.392 61.300 0.066 0.000 1.398 383 I CB 0.601 38.693 38.000 0.154 0.000 1.404 383 I HN 0.620 nan 8.210 nan 0.000 0.587 384 N N 5.242 123.965 118.700 0.039 0.000 2.976 384 N HA 0.562 5.302 4.740 -0.000 0.000 0.249 384 N C -1.745 173.778 175.510 0.021 0.000 1.258 384 N CA -0.336 52.731 53.050 0.028 0.000 0.864 384 N CB 1.055 39.550 38.487 0.014 0.000 1.551 384 N HN 0.805 nan 8.380 nan 0.000 0.607 385 A N 1.547 124.380 122.820 0.021 0.000 2.599 385 A HA 0.610 4.930 4.320 -0.000 0.000 0.290 385 A C -0.854 176.731 177.584 0.001 0.000 1.101 385 A CA -0.595 51.445 52.037 0.005 0.000 0.674 385 A CB 1.440 20.436 19.000 -0.007 0.000 1.277 385 A HN 0.381 nan 8.150 nan 0.000 0.419 386 S N -0.208 115.487 115.700 -0.009 0.000 2.549 386 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 386 S C 0.111 174.699 174.600 -0.020 0.000 1.320 386 S CA 0.857 59.050 58.200 -0.011 0.000 1.058 386 S CB 0.196 63.388 63.200 -0.013 0.000 0.882 386 S HN 1.743 nan 8.310 nan 0.000 0.498 387 T N 2.811 117.356 114.554 -0.015 0.000 2.853 387 T HA 0.438 4.788 4.350 -0.000 0.000 0.311 387 T C -0.625 174.067 174.700 -0.012 0.000 1.307 387 T CA -0.776 61.309 62.100 -0.025 0.000 1.019 387 T CB 1.135 69.979 68.868 -0.040 0.000 1.264 387 T HN 0.676 nan 8.240 nan 0.000 0.497 388 K N 2.461 122.852 120.400 -0.015 0.000 2.498 388 K HA 0.372 4.691 4.320 -0.000 0.000 0.207 388 K C 0.125 176.731 176.600 0.011 0.000 1.033 388 K CA -0.220 56.067 56.287 -0.001 0.000 1.138 388 K CB 0.236 32.733 32.500 -0.004 0.000 0.860 388 K HN 0.412 nan 8.250 nan 0.000 0.490 389 L N 3.674 124.898 121.223 0.001 0.000 2.349 389 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 389 L C -1.788 175.149 176.870 0.111 0.000 1.115 389 L CA -2.001 52.855 54.840 0.025 0.000 0.820 389 L CB 0.430 42.414 42.059 -0.125 0.000 1.135 389 L HN -0.019 nan 8.230 nan 0.000 0.445 390 P HA -0.016 nan 4.420 nan 0.000 0.269 390 P C -0.922 176.505 177.300 0.212 0.000 1.217 390 P CA -0.352 62.841 63.100 0.156 0.000 0.783 390 P CB 0.577 32.358 31.700 0.136 0.000 0.898 391 D N 0.058 120.537 120.400 0.132 0.000 2.423 391 D HA 0.370 5.009 4.640 -0.000 0.000 0.238 391 D C 0.983 177.334 176.300 0.085 0.000 1.142 391 D CA 1.211 55.286 54.000 0.124 0.000 0.884 391 D CB 0.756 41.597 40.800 0.069 0.000 1.199 391 D HN 0.660 nan 8.370 nan 0.000 0.438 392 G N -0.225 108.620 108.800 0.075 0.000 2.343 392 G HA2 0.199 4.159 3.960 -0.000 0.000 0.289 392 G HA3 0.199 4.159 3.960 -0.000 0.000 0.289 392 G C -1.456 173.394 174.900 -0.082 0.000 1.295 392 G CA -0.574 44.471 45.100 -0.092 0.000 0.869 392 G HN 0.376 nan 8.290 nan 0.000 0.522 393 S N -0.134 115.438 115.700 -0.214 0.000 2.601 393 S HA 0.673 5.143 4.470 -0.000 0.000 0.312 393 S C -1.113 173.397 174.600 -0.150 0.000 1.107 393 S CA -0.555 57.597 58.200 -0.079 0.000 1.129 393 S CB -0.235 62.939 63.200 -0.043 0.000 0.982 393 S HN 0.487 nan 8.310 nan 0.000 0.469 394 Y N 2.581 122.920 120.300 0.065 0.000 2.327 394 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 394 Y C 0.392 176.337 175.900 0.075 0.000 1.035 394 Y CA -0.776 57.351 58.100 0.046 0.000 1.165 394 Y CB 0.749 39.231 38.460 0.036 0.000 1.181 394 Y HN 0.506 nan 8.280 nan 0.000 0.494 395 D N 1.781 122.271 120.400 0.149 0.000 2.198 395 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 395 D C -0.349 175.998 176.300 0.079 0.000 1.079 395 D CA -0.622 53.448 54.000 0.116 0.000 0.854 395 D CB 0.637 41.465 40.800 0.046 0.000 1.148 395 D HN 0.366 nan 8.370 nan 0.000 0.456 396 N N 1.629 120.395 118.700 0.109 0.000 2.429 396 N HA -0.063 4.677 4.740 -0.000 0.000 0.271 396 N C 0.374 175.886 175.510 0.002 0.000 1.272 396 N CA 0.325 53.391 53.050 0.028 0.000 0.921 396 N CB 0.532 39.070 38.487 0.085 0.000 1.128 396 N HN 0.292 nan 8.380 nan 0.000 0.481 397 K N 2.563 122.941 120.400 -0.038 0.000 2.439 397 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 397 K C 1.164 177.764 176.600 -0.001 0.000 1.041 397 K CA 0.886 57.156 56.287 -0.029 0.000 0.970 397 K CB 0.226 32.693 32.500 -0.054 0.000 0.773 397 K HN 0.581 nan 8.250 nan 0.000 0.479 398 A N 1.113 123.933 122.820 -0.000 0.000 2.178 398 A HA 0.260 4.579 4.320 -0.000 0.000 0.211 398 A C 0.928 178.523 177.584 0.018 0.000 1.157 398 A CA 0.898 52.942 52.037 0.012 0.000 0.780 398 A CB 0.256 19.261 19.000 0.008 0.000 0.828 398 A HN 0.355 nan 8.150 nan 0.000 0.476 399 G N -1.619 107.196 108.800 0.024 0.000 2.348 399 G HA2 0.417 4.377 3.960 -0.000 0.000 0.296 399 G HA3 0.417 4.377 3.960 -0.000 0.000 0.296 399 G C -0.155 174.773 174.900 0.046 0.000 1.258 399 G CA 0.108 45.227 45.100 0.032 0.000 0.868 399 G HN 0.675 nan 8.290 nan 0.000 0.488 400 T N -1.615 112.969 114.554 0.049 0.000 2.802 400 T HA 0.613 4.963 4.350 -0.000 0.000 0.305 400 T C 0.944 175.696 174.700 0.087 0.000 1.053 400 T CA 1.186 63.318 62.100 0.054 0.000 1.058 400 T CB 0.981 69.873 68.868 0.039 0.000 0.988 400 T HN 2.666 nan 8.240 nan 0.000 0.539 401 G N -0.243 108.605 108.800 0.080 0.000 2.612 401 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 401 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 401 G C -0.476 174.519 174.900 0.159 0.000 1.274 401 G CA -0.212 44.949 45.100 0.102 0.000 0.849 401 G HN 1.438 nan 8.290 nan 0.000 0.595 402 S N -1.088 114.696 115.700 0.139 0.000 2.607 402 S HA 0.922 5.391 4.470 -0.000 0.000 0.273 402 S C -1.470 173.244 174.600 0.190 0.000 1.148 402 S CA -0.565 57.771 58.200 0.226 0.000 0.833 402 S CB 1.297 64.556 63.200 0.099 0.000 1.130 402 S HN 1.130 nan 8.310 nan 0.000 0.470 403 F N 1.268 121.263 119.950 0.076 0.000 2.603 403 F HA 0.640 5.167 4.527 -0.001 0.000 0.317 403 F C -0.062 175.816 175.800 0.130 0.000 1.066 403 F CA -0.589 57.459 58.000 0.080 0.000 0.941 403 F CB 1.947 40.981 39.000 0.057 0.000 1.291 403 F HN 0.390 nan 8.300 nan 0.000 0.472 404 Q N 1.239 121.185 119.800 0.243 0.000 2.433 404 Q HA 0.752 5.092 4.340 -0.000 0.000 0.279 404 Q C -1.302 174.820 176.000 0.202 0.000 1.105 404 Q CA -1.033 54.890 55.803 0.200 0.000 0.815 404 Q CB 2.932 31.724 28.738 0.090 0.000 1.403 404 Q HN 0.509 nan 8.270 nan 0.000 0.435 405 V N -0.632 119.404 119.914 0.203 0.000 2.419 405 V HA 0.632 4.751 4.120 -0.000 0.000 0.287 405 V C -0.586 175.575 176.094 0.112 0.000 1.017 405 V CA -0.935 61.462 62.300 0.161 0.000 0.844 405 V CB 1.573 33.529 31.823 0.221 0.000 1.011 405 V HN 0.545 nan 8.190 nan 0.000 0.429 406 R N 2.735 123.280 120.500 0.074 0.000 2.388 406 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 406 R C -0.300 176.025 176.300 0.041 0.000 0.959 406 R CA -0.374 55.758 56.100 0.052 0.000 0.851 406 R CB 1.006 31.329 30.300 0.038 0.000 1.168 406 R HN 1.095 nan 8.270 nan 0.000 0.472 407 D N 1.855 122.278 120.400 0.038 0.000 2.705 407 D HA -0.177 4.463 4.640 -0.000 0.000 0.240 407 D C 0.843 177.161 176.300 0.029 0.000 1.137 407 D CA 1.666 55.683 54.000 0.029 0.000 0.677 407 D CB -0.710 40.103 40.800 0.022 0.000 1.049 407 D HN 1.000 nan 8.370 nan 0.000 0.427 408 G N 0.325 109.146 108.800 0.035 0.000 2.155 408 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 408 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 408 G C 0.295 175.210 174.900 0.025 0.000 0.983 408 G CA 0.683 45.800 45.100 0.028 0.000 0.676 408 G HN 0.574 nan 8.290 nan 0.000 0.528 409 K N -0.298 120.122 120.400 0.033 0.000 2.413 409 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 409 K C -0.552 176.076 176.600 0.047 0.000 0.946 409 K CA -1.037 55.269 56.287 0.031 0.000 0.823 409 K CB 1.962 34.478 32.500 0.026 0.000 1.109 409 K HN 0.111 nan 8.250 nan 0.000 0.427 410 L N 3.597 124.846 121.223 0.044 0.000 2.281 410 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 410 L C -0.458 176.471 176.870 0.099 0.000 1.074 410 L CA 0.667 55.553 54.840 0.077 0.000 0.817 410 L CB 0.780 42.867 42.059 0.047 0.000 1.168 410 L HN 0.754 nan 8.230 nan 0.000 0.434 411 T N 1.768 116.391 114.554 0.115 0.000 2.903 411 T HA 0.996 5.346 4.350 -0.000 0.000 0.299 411 T C -0.211 174.470 174.700 -0.032 0.000 1.093 411 T CA -0.248 61.884 62.100 0.054 0.000 1.002 411 T CB 1.707 70.584 68.868 0.015 0.000 1.127 411 T HN 1.245 nan 8.240 nan 0.000 0.488 412 G N 0.336 109.020 108.800 -0.194 0.000 2.362 412 G HA2 0.431 4.391 3.960 -0.000 0.000 0.288 412 G HA3 0.431 4.391 3.960 -0.000 0.000 0.288 412 G C -1.239 173.322 174.900 -0.566 0.000 1.305 412 G CA -0.590 44.176 45.100 -0.558 0.000 0.910 412 G HN 0.903 nan 8.290 nan 0.000 0.518 413 T N 0.326 114.453 114.554 -0.712 0.000 2.807 413 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 413 T C -0.719 173.894 174.700 -0.146 0.000 0.993 413 T CA -0.151 61.757 62.100 -0.320 0.000 0.970 413 T CB 1.651 70.412 68.868 -0.177 0.000 0.950 413 T HN 0.777 nan 8.240 nan 0.000 0.441 414 I N 4.368 125.005 120.570 0.111 0.000 2.359 414 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 414 I C 0.238 176.431 176.117 0.127 0.000 1.018 414 I CA -0.532 60.925 61.300 0.261 0.000 1.173 414 I CB 0.095 38.265 38.000 0.283 0.000 1.326 414 I HN 0.585 nan 8.210 nan 0.000 0.462 415 N N 4.873 123.638 118.700 0.108 0.000 2.307 415 N HA 0.282 5.022 4.740 -0.000 0.000 0.230 415 N C 0.079 175.629 175.510 0.068 0.000 1.297 415 N CA -0.285 52.807 53.050 0.069 0.000 0.884 415 N CB 0.435 38.959 38.487 0.061 0.000 1.115 415 N HN 0.722 nan 8.380 nan 0.000 0.436 416 A N 1.230 124.082 122.820 0.053 0.000 2.498 416 A HA 0.039 4.358 4.320 -0.000 0.000 0.239 416 A C 0.454 178.072 177.584 0.055 0.000 1.068 416 A CA -0.157 51.911 52.037 0.052 0.000 0.766 416 A CB 0.177 19.202 19.000 0.042 0.000 1.003 416 A HN 0.806 nan 8.150 nan 0.000 0.497 417 R N 0.255 120.790 120.500 0.059 0.000 3.322 417 R HA -0.137 4.203 4.340 -0.000 0.000 0.253 417 R C -0.402 175.935 176.300 0.062 0.000 0.987 417 R CA 1.173 57.309 56.100 0.061 0.000 0.666 417 R CB -2.866 27.467 30.300 0.056 0.000 1.072 417 R HN 0.720 nan 8.270 nan 0.000 0.447 418 S N -1.123 114.618 115.700 0.068 0.000 2.634 418 S HA 0.766 5.235 4.470 -0.000 0.000 0.296 418 S C -0.050 174.591 174.600 0.068 0.000 1.104 418 S CA -0.744 57.498 58.200 0.069 0.000 0.920 418 S CB 3.277 66.523 63.200 0.076 0.000 1.111 418 S HN 0.056 nan 8.310 nan 0.000 0.493 419 V N 0.852 120.799 119.914 0.056 0.000 2.864 419 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 419 V C -0.458 175.634 176.094 -0.002 0.000 1.073 419 V CA -0.599 61.722 62.300 0.034 0.000 0.956 419 V CB 1.751 33.602 31.823 0.047 0.000 1.023 419 V HN 1.053 nan 8.190 nan 0.000 0.435 420 A N 3.040 125.817 122.820 -0.072 0.000 2.455 420 A HA 0.856 5.176 4.320 -0.000 0.000 0.300 420 A C -1.456 175.993 177.584 -0.225 0.000 1.040 420 A CA -0.489 51.448 52.037 -0.167 0.000 0.697 420 A CB 1.972 20.770 19.000 -0.335 0.000 1.265 420 A HN 0.657 nan 8.150 nan 0.000 0.407 421 V N 3.873 123.677 119.914 -0.184 0.000 2.407 421 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 421 V C -1.011 175.021 176.094 -0.104 0.000 1.018 421 V CA -0.530 61.678 62.300 -0.153 0.000 0.842 421 V CB 1.221 33.038 31.823 -0.010 0.000 0.996 421 V HN 0.717 nan 8.190 nan 0.000 0.426 422 L N 6.597 127.774 121.223 -0.077 0.000 2.365 422 L HA 0.792 5.132 4.340 -0.000 0.000 0.273 422 L C -0.702 176.271 176.870 0.172 0.000 1.000 422 L CA -0.774 54.022 54.840 -0.073 0.000 0.819 422 L CB 1.204 43.087 42.059 -0.292 0.000 1.284 422 L HN 0.890 nan 8.230 nan 0.000 0.418 423 Y N 0.740 121.125 120.300 0.142 0.000 2.721 423 Y HA 0.534 5.084 4.550 -0.001 0.000 0.357 423 Y C -3.147 172.952 175.900 0.331 0.000 1.183 423 Y CA -1.991 56.231 58.100 0.203 0.000 1.231 423 Y CB 0.406 38.962 38.460 0.160 0.000 1.390 423 Y HN 0.387 nan 8.280 nan 0.000 0.488 424 P HA 0.159 nan 4.420 nan 0.000 0.268 424 P C -0.792 176.628 177.300 0.200 0.000 1.204 424 P CA 0.416 63.673 63.100 0.261 0.000 0.768 424 P CB 0.674 32.513 31.700 0.233 0.000 0.842 425 D N 0.000 120.443 120.400 0.071 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.039 54.000 0.065 0.000 0.868 425 D CB 0.000 40.804 40.800 0.006 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683