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 3oa2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKNFALIGAA GYIAPRHMRA IKDTGNCLVS AYDINDSVGI IDSISPQSEF DATA SEQUENCE FTEFEFFLDH ASNLKRDSAT ALDYVSICSP NYLHYPHIAA GLRLGCDVIC DATA SEQUENCE EKPLVPTPEM LDQLAVIERE TDKRLYNILQ LRHHQAIIAL KDKVAXXXXX DATA SEQUENCE XKYEVDLTYI TSRGNWYLKS WKGDPRKSFG VATNIGVHFY DMLHFIFGKL DATA SEQUENCE QRNVVHFTSE YKTAGYLEYE QARVRWFLSV DANDLPESVK GKKPTYRSIT DATA SEQUENCE VNGEEMXXXX XXXDLHTTSY EEILAGRGYG IDDARHCVET VNTIRSAVIV DATA SEQUENCE PASDNEGHPF V 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 K N 1.578 122.102 120.400 0.207 0.000 2.156 2 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 2 K C -0.549 176.229 176.600 0.296 0.000 0.955 2 K CA -0.480 55.946 56.287 0.232 0.000 0.855 2 K CB 1.154 33.856 32.500 0.336 0.000 1.101 2 K HN 0.004 nan 8.250 nan 0.000 0.434 3 N N 1.468 120.271 118.700 0.173 0.000 2.419 3 N HA 0.392 5.132 4.740 -0.000 0.000 0.277 3 N C -0.949 174.658 175.510 0.161 0.000 1.006 3 N CA -0.240 52.935 53.050 0.208 0.000 0.923 3 N CB 0.531 39.084 38.487 0.111 0.000 1.140 3 N HN 0.260 nan 8.380 nan 0.000 0.488 4 F N 0.587 120.664 119.950 0.213 0.000 2.522 4 F HA 0.682 5.209 4.527 -0.000 0.000 0.324 4 F C 0.485 176.434 175.800 0.247 0.000 1.077 4 F CA -0.900 57.254 58.000 0.256 0.000 0.944 4 F CB 1.563 40.710 39.000 0.245 0.000 1.175 4 F HN 0.359 nan 8.300 nan 0.000 0.468 5 A N 2.404 125.485 122.820 0.436 0.000 2.337 5 A HA 0.834 5.154 4.320 -0.000 0.000 0.331 5 A C -1.931 175.889 177.584 0.393 0.000 1.137 5 A CA -0.643 51.666 52.037 0.453 0.000 0.807 5 A CB 1.441 20.776 19.000 0.559 0.000 1.250 5 A HN 0.674 nan 8.150 nan 0.000 0.468 6 L N 2.354 123.761 121.223 0.306 0.000 2.372 6 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 6 L C -1.161 175.727 176.870 0.030 0.000 0.988 6 L CA -0.158 54.780 54.840 0.164 0.000 0.833 6 L CB 1.056 43.201 42.059 0.144 0.000 1.236 6 L HN 0.607 nan 8.230 nan 0.000 0.410 7 I N 5.294 125.800 120.570 -0.108 0.000 2.359 7 I HA 0.538 4.707 4.170 -0.000 0.000 0.294 7 I C 1.074 177.015 176.117 -0.293 0.000 0.987 7 I CA -0.010 61.103 61.300 -0.313 0.000 1.225 7 I CB 1.536 39.237 38.000 -0.499 0.000 1.366 7 I HN 0.860 nan 8.210 nan 0.000 0.466 8 G N 4.190 112.790 108.800 -0.333 0.000 2.131 8 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 8 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 8 G C 0.839 175.683 174.900 -0.093 0.000 0.990 8 G CA 0.129 45.106 45.100 -0.205 0.000 0.671 8 G HN 0.829 nan 8.290 nan 0.000 0.521 9 A N -0.328 122.467 122.820 -0.041 0.000 2.121 9 A HA 0.523 4.843 4.320 -0.000 0.000 0.218 9 A C 2.397 179.991 177.584 0.016 0.000 1.154 9 A CA 1.976 54.029 52.037 0.026 0.000 0.679 9 A CB -0.228 18.848 19.000 0.127 0.000 0.795 9 A HN 1.793 nan 8.150 nan 0.000 0.458 10 A N -0.738 122.098 122.820 0.028 0.000 2.307 10 A HA 0.519 4.839 4.320 -0.000 0.000 0.218 10 A C 1.233 178.828 177.584 0.019 0.000 1.228 10 A CA 0.607 52.647 52.037 0.004 0.000 0.857 10 A CB -0.512 18.503 19.000 0.025 0.000 0.897 10 A HN 0.598 nan 8.150 nan 0.000 0.495 11 G N -2.336 106.487 108.800 0.038 0.000 2.583 11 G HA2 0.335 4.295 3.960 -0.000 0.000 0.280 11 G HA3 0.335 4.295 3.960 -0.000 0.000 0.280 11 G C 0.538 175.505 174.900 0.112 0.000 1.376 11 G CA 0.004 45.167 45.100 0.106 0.000 1.043 11 G HN 0.267 nan 8.290 nan 0.000 0.538 12 Y N -0.630 119.715 120.300 0.076 0.000 2.163 12 Y HA -0.042 4.507 4.550 -0.001 0.000 0.288 12 Y C 2.348 178.274 175.900 0.045 0.000 1.136 12 Y CA 1.789 59.920 58.100 0.052 0.000 1.147 12 Y CB 0.038 38.550 38.460 0.086 0.000 0.987 12 Y HN 0.220 nan 8.280 nan 0.000 0.509 13 I N 0.749 121.278 120.570 -0.067 0.000 3.059 13 I HA 0.066 4.236 4.170 -0.000 0.000 0.270 13 I C 2.307 178.378 176.117 -0.076 0.000 1.238 13 I CA 1.015 62.215 61.300 -0.167 0.000 1.478 13 I CB -0.770 37.309 38.000 0.133 0.000 1.097 13 I HN 0.332 nan 8.210 nan 0.000 0.455 14 A N 1.520 124.319 122.820 -0.035 0.000 1.948 14 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 14 A C -0.078 177.482 177.584 -0.039 0.000 1.177 14 A CA 1.870 53.894 52.037 -0.022 0.000 0.636 14 A CB -2.055 16.923 19.000 -0.037 0.000 0.815 14 A HN 0.352 nan 8.150 nan 0.000 0.449 15 P HA -0.108 nan 4.420 nan 0.000 0.223 15 P C 1.349 178.542 177.300 -0.177 0.000 1.151 15 P CA 0.865 63.883 63.100 -0.136 0.000 0.787 15 P CB -0.079 31.527 31.700 -0.157 0.000 0.788 16 R N -1.290 119.067 120.500 -0.239 0.000 2.115 16 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 16 R C 2.227 178.305 176.300 -0.369 0.000 1.111 16 R CA 1.049 56.937 56.100 -0.354 0.000 0.976 16 R CB -0.850 29.079 30.300 -0.617 0.000 0.870 16 R HN 0.474 nan 8.270 nan 0.000 0.445 17 H N 0.409 119.306 119.070 -0.288 0.000 2.363 17 H HA 0.023 4.579 4.556 -0.001 0.000 0.301 17 H C 2.275 177.374 175.328 -0.382 0.000 1.074 17 H CA 1.290 57.151 56.048 -0.311 0.000 1.354 17 H CB 0.007 29.739 29.762 -0.050 0.000 1.397 17 H HN 0.156 nan 8.280 nan 0.000 0.516 18 M N 0.244 119.775 119.600 -0.115 0.000 2.082 18 M HA -0.204 4.275 4.480 -0.000 0.000 0.258 18 M C 2.542 178.709 176.300 -0.222 0.000 1.069 18 M CA 1.499 56.711 55.300 -0.146 0.000 1.102 18 M CB -0.311 32.232 32.600 -0.095 0.000 1.336 18 M HN 0.098 nan 8.290 nan 0.000 0.404 19 R N 0.158 120.517 120.500 -0.234 0.000 2.081 19 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 19 R C 2.275 178.388 176.300 -0.312 0.000 1.131 19 R CA 1.539 57.499 56.100 -0.233 0.000 0.960 19 R CB -0.281 29.897 30.300 -0.204 0.000 0.856 19 R HN 0.399 nan 8.270 nan 0.000 0.436 20 A N 0.538 123.074 122.820 -0.474 0.000 1.933 20 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 20 A C 2.067 179.274 177.584 -0.629 0.000 1.175 20 A CA 1.216 52.875 52.037 -0.630 0.000 0.628 20 A CB -0.399 17.932 19.000 -1.115 0.000 0.814 20 A HN 0.294 nan 8.150 nan 0.000 0.444 21 I N -0.805 119.354 120.570 -0.685 0.000 2.286 21 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 21 I C 2.532 178.455 176.117 -0.324 0.000 1.104 21 I CA 1.677 62.606 61.300 -0.619 0.000 1.397 21 I CB -0.157 37.465 38.000 -0.630 0.000 1.072 21 I HN 0.344 nan 8.210 nan 0.000 0.417 22 K N 0.746 120.998 120.400 -0.247 0.000 2.057 22 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 22 K C 1.490 178.012 176.600 -0.130 0.000 1.050 22 K CA 1.666 57.866 56.287 -0.146 0.000 0.935 22 K CB 0.040 32.468 32.500 -0.120 0.000 0.715 22 K HN 0.179 nan 8.250 nan 0.000 0.439 23 D N 0.007 120.310 120.400 -0.162 0.000 2.269 23 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 23 D C 1.398 177.636 176.300 -0.104 0.000 0.963 23 D CA 1.321 55.246 54.000 -0.124 0.000 0.864 23 D CB 0.005 40.726 40.800 -0.132 0.000 0.936 23 D HN 0.413 nan 8.370 nan 0.000 0.505 24 T N -2.928 111.554 114.554 -0.119 0.000 3.219 24 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 24 T C 1.498 176.180 174.700 -0.030 0.000 1.099 24 T CA 0.373 62.432 62.100 -0.069 0.000 0.988 24 T CB 0.032 68.866 68.868 -0.057 0.000 0.999 24 T HN 0.160 nan 8.240 nan 0.000 0.550 25 G N 1.324 110.102 108.800 -0.037 0.000 2.160 25 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 25 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 25 G C -0.099 174.818 174.900 0.028 0.000 1.022 25 G CA -0.128 44.969 45.100 -0.006 0.000 0.741 25 G HN 0.605 nan 8.290 nan 0.000 0.508 26 N N -1.237 117.476 118.700 0.021 0.000 2.592 26 N HA 0.628 5.368 4.740 -0.000 0.000 0.292 26 N C -0.518 175.046 175.510 0.089 0.000 1.260 26 N CA -0.048 53.066 53.050 0.106 0.000 0.910 26 N CB 1.732 40.346 38.487 0.212 0.000 1.257 26 N HN 0.292 nan 8.380 nan 0.000 0.569 27 C N 1.584 121.004 119.300 0.201 0.000 2.322 27 C HA 0.444 4.903 4.460 -0.000 0.000 0.324 27 C C -0.481 174.652 174.990 0.239 0.000 1.249 27 C CA -0.754 58.366 59.018 0.170 0.000 1.453 27 C CB -0.893 26.946 27.740 0.165 0.000 2.145 27 C HN 0.548 nan 8.230 nan 0.000 0.466 28 L N 7.659 128.976 121.223 0.157 0.000 2.342 28 L HA 0.348 4.687 4.340 -0.000 0.000 0.285 28 L C 0.954 177.947 176.870 0.205 0.000 1.095 28 L CA 0.510 55.472 54.840 0.202 0.000 0.843 28 L CB 1.057 43.187 42.059 0.119 0.000 1.201 28 L HN 0.718 nan 8.230 nan 0.000 0.445 29 V N 1.187 121.254 119.914 0.255 0.000 3.644 29 V HA 0.429 4.548 4.120 -0.000 0.000 0.267 29 V C 0.615 176.886 176.094 0.294 0.000 1.277 29 V CA 0.636 63.078 62.300 0.237 0.000 1.096 29 V CB 0.058 32.012 31.823 0.219 0.000 0.828 29 V HN 0.727 nan 8.190 nan 0.000 0.446 30 S N -0.247 115.665 115.700 0.353 0.000 2.533 30 S HA 0.859 5.328 4.470 -0.000 0.000 0.271 30 S C -0.858 174.044 174.600 0.504 0.000 1.143 30 S CA 0.231 58.706 58.200 0.459 0.000 0.891 30 S CB 1.717 65.254 63.200 0.563 0.000 1.105 30 S HN 1.405 nan 8.310 nan 0.000 0.468 31 A N 2.610 125.745 122.820 0.525 0.000 2.515 31 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 31 A C -1.999 175.834 177.584 0.415 0.000 1.059 31 A CA -0.536 51.771 52.037 0.449 0.000 0.698 31 A CB 1.527 20.788 19.000 0.436 0.000 1.289 31 A HN 1.352 nan 8.150 nan 0.000 0.404 32 Y N 1.522 121.826 120.300 0.007 0.000 2.396 32 Y HA 0.680 5.230 4.550 -0.001 0.000 0.332 32 Y C -1.722 174.094 175.900 -0.141 0.000 1.034 32 Y CA -1.288 56.668 58.100 -0.240 0.000 1.057 32 Y CB 1.843 39.980 38.460 -0.539 0.000 1.220 32 Y HN 0.731 nan 8.280 nan 0.000 0.440 33 D N 5.682 125.855 120.400 -0.379 0.000 2.859 33 D HA 0.209 4.849 4.640 -0.000 0.000 0.223 33 D C 0.750 176.917 176.300 -0.221 0.000 1.218 33 D CA -0.400 53.375 54.000 -0.376 0.000 0.850 33 D CB 1.810 42.656 40.800 0.078 0.000 1.656 33 D HN 0.778 nan 8.370 nan 0.000 0.484 34 I N 0.614 121.042 120.570 -0.236 0.000 2.916 34 I HA 0.083 4.252 4.170 -0.000 0.000 0.267 34 I C 0.552 176.718 176.117 0.082 0.000 1.263 34 I CA 0.334 61.633 61.300 -0.001 0.000 1.471 34 I CB -0.167 37.841 38.000 0.013 0.000 1.089 34 I HN 0.123 nan 8.210 nan 0.000 0.468 35 N N 2.246 121.002 118.700 0.093 0.000 2.421 35 N HA 0.056 4.796 4.740 -0.000 0.000 0.285 35 N C -0.028 175.602 175.510 0.200 0.000 1.027 35 N CA -0.281 52.840 53.050 0.119 0.000 0.918 35 N CB 1.041 39.575 38.487 0.079 0.000 1.152 35 N HN 0.216 nan 8.380 nan 0.000 0.485 36 D N 1.227 121.727 120.400 0.167 0.000 2.328 36 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 36 D C 0.025 176.302 176.300 -0.038 0.000 1.072 36 D CA -0.000 54.101 54.000 0.169 0.000 0.850 36 D CB 0.144 41.057 40.800 0.189 0.000 0.922 36 D HN 0.149 nan 8.370 nan 0.000 0.516 37 S N 0.265 115.945 115.700 -0.034 0.000 3.729 37 S HA 0.259 4.729 4.470 -0.000 0.000 0.235 37 S C 0.200 174.722 174.600 -0.129 0.000 1.367 37 S CA -0.565 57.589 58.200 -0.076 0.000 0.907 37 S CB 0.003 63.183 63.200 -0.033 0.000 1.471 37 S HN 0.159 nan 8.310 nan 0.000 0.476 38 V N 4.516 124.283 119.914 -0.244 0.000 3.166 38 V HA 0.364 4.484 4.120 -0.000 0.000 0.332 38 V C 1.582 177.514 176.094 -0.270 0.000 1.434 38 V CA 0.575 62.690 62.300 -0.308 0.000 1.121 38 V CB 0.001 31.449 31.823 -0.625 0.000 1.062 38 V HN 0.752 nan 8.190 nan 0.000 0.489 39 G N 0.261 108.940 108.800 -0.201 0.000 2.498 39 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 39 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 39 G C 1.388 176.212 174.900 -0.126 0.000 1.119 39 G CA 1.095 46.098 45.100 -0.162 0.000 0.766 39 G HN 0.563 nan 8.290 nan 0.000 0.552 40 I N 0.287 120.788 120.570 -0.116 0.000 2.315 40 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 40 I C 2.444 178.505 176.117 -0.094 0.000 1.125 40 I CA 0.878 62.120 61.300 -0.095 0.000 1.392 40 I CB -0.007 37.939 38.000 -0.090 0.000 1.065 40 I HN 0.251 nan 8.210 nan 0.000 0.424 41 I N 0.813 121.315 120.570 -0.113 0.000 2.315 41 I HA -0.363 3.807 4.170 -0.000 0.000 0.251 41 I C 1.599 177.672 176.117 -0.073 0.000 1.125 41 I CA 1.753 62.999 61.300 -0.091 0.000 1.392 41 I CB -0.290 37.646 38.000 -0.106 0.000 1.065 41 I HN 0.273 nan 8.210 nan 0.000 0.424 42 D N -0.080 120.271 120.400 -0.081 0.000 2.310 42 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 42 D C 2.305 178.574 176.300 -0.051 0.000 0.965 42 D CA 1.367 55.330 54.000 -0.062 0.000 0.879 42 D CB 0.025 40.786 40.800 -0.065 0.000 0.921 42 D HN 0.470 nan 8.370 nan 0.000 0.510 43 S N -1.179 114.487 115.700 -0.057 0.000 2.528 43 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 43 S C 1.732 176.302 174.600 -0.051 0.000 0.985 43 S CA 0.082 58.251 58.200 -0.052 0.000 0.914 43 S CB 0.231 63.397 63.200 -0.056 0.000 0.776 43 S HN 0.197 nan 8.310 nan 0.000 0.526 44 I N -0.117 120.421 120.570 -0.053 0.000 3.739 44 I HA 0.214 4.384 4.170 -0.000 0.000 0.272 44 I C -0.005 176.088 176.117 -0.040 0.000 1.167 44 I CA 0.083 61.350 61.300 -0.054 0.000 1.386 44 I CB 0.609 38.568 38.000 -0.069 0.000 1.490 44 I HN 0.046 nan 8.210 nan 0.000 0.452 45 S N 2.823 118.506 115.700 -0.029 0.000 2.130 45 S HA 0.277 4.747 4.470 -0.000 0.000 0.165 45 S C -1.946 172.653 174.600 -0.002 0.000 1.677 45 S CA -0.843 57.353 58.200 -0.006 0.000 1.227 45 S CB 0.844 64.053 63.200 0.015 0.000 1.115 45 S HN 0.119 nan 8.310 nan 0.000 0.452 46 P HA -0.072 nan 4.420 nan 0.000 0.230 46 P C 0.543 177.843 177.300 -0.001 0.000 1.158 46 P CA 0.878 63.970 63.100 -0.013 0.000 0.769 46 P CB 0.277 31.967 31.700 -0.017 0.000 0.807 47 Q N -0.608 119.202 119.800 0.017 0.000 2.280 47 Q HA 0.130 4.470 4.340 -0.000 0.000 0.201 47 Q C 0.777 176.806 176.000 0.049 0.000 0.890 47 Q CA -0.046 55.775 55.803 0.029 0.000 0.947 47 Q CB -0.101 28.659 28.738 0.038 0.000 1.081 47 Q HN 0.125 nan 8.270 nan 0.000 0.502 48 S N 1.550 117.283 115.700 0.056 0.000 2.560 48 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 48 S C 0.305 174.945 174.600 0.066 0.000 1.327 48 S CA -0.241 58.015 58.200 0.094 0.000 1.055 48 S CB 0.634 63.903 63.200 0.116 0.000 0.868 48 S HN 0.042 nan 8.310 nan 0.000 0.506 49 E N 2.012 122.251 120.200 0.066 0.000 2.392 49 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 49 E C -0.802 175.758 176.600 -0.068 0.000 1.108 49 E CA 0.090 56.426 56.400 -0.107 0.000 0.916 49 E CB 0.625 30.177 29.700 -0.247 0.000 0.989 49 E HN 0.551 nan 8.360 nan 0.000 0.432 50 F N 1.605 121.222 119.950 -0.554 0.000 2.588 50 F HA 0.510 5.037 4.527 -0.000 0.000 0.310 50 F C -1.661 173.664 175.800 -0.793 0.000 1.082 50 F CA -0.994 56.773 58.000 -0.387 0.000 0.929 50 F CB 1.047 39.937 39.000 -0.184 0.000 1.254 50 F HN 0.259 nan 8.300 nan 0.000 0.455 51 F N 1.650 121.090 119.950 -0.851 0.000 2.578 51 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 51 F C 0.730 176.156 175.800 -0.624 0.000 1.094 51 F CA -0.546 57.165 58.000 -0.482 0.000 0.923 51 F CB 2.427 41.396 39.000 -0.053 0.000 1.230 51 F HN 0.490 nan 8.300 nan 0.000 0.450 52 T N -2.982 111.535 114.554 -0.062 0.000 3.069 52 T HA 0.329 4.679 4.350 -0.000 0.000 0.252 52 T C 0.059 174.980 174.700 0.369 0.000 1.053 52 T CA 0.073 62.243 62.100 0.117 0.000 0.964 52 T CB -0.172 68.774 68.868 0.130 0.000 1.005 52 T HN 0.555 nan 8.240 nan 0.000 0.532 53 E N -0.070 120.361 120.200 0.385 0.000 2.248 53 E HA 0.440 4.789 4.350 -0.000 0.000 0.267 53 E C -0.452 176.217 176.600 0.114 0.000 0.877 53 E CA -0.747 55.869 56.400 0.359 0.000 0.759 53 E CB 2.055 32.007 29.700 0.421 0.000 1.182 53 E HN 0.141 nan 8.360 nan 0.000 0.418 54 F N 2.386 122.192 119.950 -0.240 0.000 2.234 54 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 54 F C 1.709 177.347 175.800 -0.270 0.000 1.087 54 F CA 1.269 58.915 58.000 -0.589 0.000 1.340 54 F CB 0.483 39.340 39.000 -0.238 0.000 1.031 54 F HN 0.584 nan 8.300 nan 0.000 0.500 55 E N 0.290 120.394 120.200 -0.160 0.000 2.070 55 E HA -0.248 4.101 4.350 -0.000 0.000 0.197 55 E C 1.770 178.093 176.600 -0.462 0.000 1.004 55 E CA 2.203 58.389 56.400 -0.358 0.000 0.805 55 E CB -0.445 29.024 29.700 -0.386 0.000 0.744 55 E HN 0.442 nan 8.360 nan 0.000 0.451 56 F N -0.957 118.865 119.950 -0.213 0.000 2.234 56 F HA 0.004 4.531 4.527 -0.000 0.000 0.296 56 F C 1.973 177.331 175.800 -0.737 0.000 1.089 56 F CA 0.628 58.470 58.000 -0.263 0.000 1.343 56 F CB -0.480 38.538 39.000 0.030 0.000 1.040 56 F HN 0.013 nan 8.300 nan 0.000 0.498 57 F N 0.306 119.751 119.950 -0.841 0.000 2.095 57 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 57 F C 2.113 177.475 175.800 -0.731 0.000 1.104 57 F CA 1.502 58.809 58.000 -1.155 0.000 1.232 57 F CB -0.456 38.114 39.000 -0.717 0.000 0.987 57 F HN -0.126 nan 8.300 nan 0.000 0.475 58 L N 0.398 121.190 121.223 -0.719 0.000 2.093 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 58 L C 2.012 178.560 176.870 -0.536 0.000 1.085 58 L CA 2.336 56.757 54.840 -0.698 0.000 0.755 58 L CB -1.253 40.377 42.059 -0.716 0.000 0.904 58 L HN 0.278 nan 8.230 nan 0.000 0.435 59 D N -1.304 118.827 120.400 -0.448 0.000 2.117 59 D HA -0.257 4.383 4.640 -0.000 0.000 0.198 59 D C 2.268 178.408 176.300 -0.266 0.000 0.982 59 D CA 1.200 55.017 54.000 -0.305 0.000 0.828 59 D CB -0.058 40.602 40.800 -0.234 0.000 0.967 59 D HN 0.329 nan 8.370 nan 0.000 0.464 60 H N -0.080 118.731 119.070 -0.432 0.000 2.319 60 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 60 H C 1.828 176.951 175.328 -0.341 0.000 1.092 60 H CA 1.812 57.663 56.048 -0.328 0.000 1.302 60 H CB -0.139 29.404 29.762 -0.366 0.000 1.373 60 H HN 0.242 nan 8.280 nan 0.000 0.497 61 A N 0.171 122.691 122.820 -0.500 0.000 1.972 61 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 61 A C 2.728 180.104 177.584 -0.348 0.000 1.169 61 A CA 1.598 53.353 52.037 -0.469 0.000 0.635 61 A CB -0.551 18.063 19.000 -0.643 0.000 0.810 61 A HN 0.487 nan 8.150 nan 0.000 0.446 62 S N 0.618 116.123 115.700 -0.325 0.000 2.383 62 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 62 S C 1.811 176.286 174.600 -0.209 0.000 1.026 62 S CA 1.189 59.246 58.200 -0.237 0.000 0.981 62 S CB -0.383 62.687 63.200 -0.217 0.000 0.818 62 S HN 0.660 nan 8.310 nan 0.000 0.472 63 N N 1.877 120.437 118.700 -0.233 0.000 2.188 63 N HA 0.060 4.800 4.740 -0.000 0.000 0.184 63 N C 1.577 176.962 175.510 -0.209 0.000 1.018 63 N CA 0.686 53.618 53.050 -0.196 0.000 0.858 63 N CB -0.578 37.800 38.487 -0.182 0.000 0.989 63 N HN 0.336 nan 8.380 nan 0.000 0.426 64 L N 1.015 122.065 121.223 -0.288 0.000 2.127 64 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 64 L C 2.045 178.825 176.870 -0.149 0.000 1.089 64 L CA 1.114 55.817 54.840 -0.228 0.000 0.757 64 L CB -0.283 41.627 42.059 -0.248 0.000 0.899 64 L HN 0.146 nan 8.230 nan 0.000 0.434 65 K N -0.049 120.261 120.400 -0.149 0.000 2.280 65 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 65 K C 2.059 178.604 176.600 -0.092 0.000 1.047 65 K CA 0.984 57.201 56.287 -0.115 0.000 0.942 65 K CB -0.059 32.370 32.500 -0.117 0.000 0.739 65 K HN 0.315 nan 8.250 nan 0.000 0.457 66 R N 0.484 120.929 120.500 -0.093 0.000 2.280 66 R HA -0.047 4.293 4.340 -0.000 0.000 0.207 66 R C 0.200 176.465 176.300 -0.059 0.000 1.043 66 R CA 0.582 56.639 56.100 -0.072 0.000 1.006 66 R CB 0.005 30.263 30.300 -0.070 0.000 0.885 66 R HN 0.083 nan 8.270 nan 0.000 0.467 67 D N -0.740 119.624 120.400 -0.060 0.000 2.549 67 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 67 D C 0.428 176.702 176.300 -0.044 0.000 1.153 67 D CA -0.268 53.705 54.000 -0.045 0.000 0.861 67 D CB 1.857 42.634 40.800 -0.039 0.000 1.207 67 D HN -0.219 nan 8.370 nan 0.000 0.543 68 S N 2.924 118.601 115.700 -0.037 0.000 2.392 68 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 68 S C 1.871 176.455 174.600 -0.028 0.000 1.041 68 S CA 2.004 60.183 58.200 -0.035 0.000 1.026 68 S CB -0.098 63.085 63.200 -0.029 0.000 0.845 68 S HN 0.607 nan 8.310 nan 0.000 0.465 69 A N 0.228 123.036 122.820 -0.020 0.000 1.969 69 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 69 A C 2.348 179.929 177.584 -0.005 0.000 1.169 69 A CA 2.023 54.055 52.037 -0.008 0.000 0.635 69 A CB -1.058 17.941 19.000 -0.002 0.000 0.810 69 A HN 0.763 nan 8.150 nan 0.000 0.445 70 T N -2.671 111.873 114.554 -0.018 0.000 3.057 70 T HA 0.515 4.865 4.350 -0.000 0.000 0.254 70 T C 0.922 175.604 174.700 -0.031 0.000 1.094 70 T CA 0.411 62.502 62.100 -0.016 0.000 1.088 70 T CB -0.474 68.375 68.868 -0.032 0.000 0.934 70 T HN 0.619 nan 8.240 nan 0.000 0.497 71 A N 2.016 124.807 122.820 -0.048 0.000 2.531 71 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 71 A C 0.475 178.025 177.584 -0.056 0.000 1.062 71 A CA -0.372 51.623 52.037 -0.069 0.000 0.760 71 A CB -0.318 18.637 19.000 -0.076 0.000 0.995 71 A HN 0.608 nan 8.150 nan 0.000 0.501 72 L N 1.909 123.093 121.223 -0.066 0.000 2.485 72 L HA 0.073 4.412 4.340 -0.000 0.000 0.275 72 L C 0.652 177.451 176.870 -0.118 0.000 1.207 72 L CA -0.185 54.623 54.840 -0.053 0.000 0.855 72 L CB 0.345 42.384 42.059 -0.034 0.000 1.114 72 L HN 0.794 nan 8.230 nan 0.000 0.485 73 D N 0.748 121.047 120.400 -0.170 0.000 2.394 73 D HA 0.061 4.700 4.640 -0.000 0.000 0.226 73 D C -0.391 175.549 176.300 -0.599 0.000 0.990 73 D CA 1.089 54.876 54.000 -0.356 0.000 0.902 73 D CB 0.520 41.130 40.800 -0.316 0.000 1.038 73 D HN 0.296 nan 8.370 nan 0.000 0.499 74 Y N -0.040 120.023 120.300 -0.394 0.000 2.477 74 Y HA 0.412 4.962 4.550 -0.001 0.000 0.347 74 Y C -0.362 175.462 175.900 -0.128 0.000 0.981 74 Y CA -0.958 56.913 58.100 -0.381 0.000 1.033 74 Y CB 2.410 40.338 38.460 -0.887 0.000 1.245 74 Y HN -0.409 nan 8.280 nan 0.000 0.455 75 V N 2.587 122.611 119.914 0.183 0.000 2.378 75 V HA 0.438 4.557 4.120 -0.000 0.000 0.288 75 V C -0.506 175.739 176.094 0.251 0.000 1.016 75 V CA -0.639 61.804 62.300 0.239 0.000 0.840 75 V CB 1.409 33.355 31.823 0.205 0.000 0.994 75 V HN 0.818 nan 8.190 nan 0.000 0.431 76 S N 5.811 121.690 115.700 0.298 0.000 2.525 76 S HA 0.736 5.205 4.470 -0.000 0.000 0.290 76 S C -0.397 174.231 174.600 0.046 0.000 1.152 76 S CA -0.407 57.937 58.200 0.240 0.000 1.072 76 S CB 1.198 64.647 63.200 0.416 0.000 1.027 76 S HN 0.543 nan 8.310 nan 0.000 0.500 77 I N 2.329 122.865 120.570 -0.056 0.000 2.478 77 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 77 I C -0.263 175.718 176.117 -0.228 0.000 1.042 77 I CA -0.582 60.629 61.300 -0.149 0.000 1.067 77 I CB 1.611 39.538 38.000 -0.122 0.000 1.233 77 I HN 0.864 nan 8.210 nan 0.000 0.431 78 C N 1.911 121.090 119.300 -0.201 0.000 3.151 78 C HA 0.443 4.903 4.460 -0.000 0.000 0.249 78 C C 0.791 175.771 174.990 -0.017 0.000 2.249 78 C CA -0.782 58.171 59.018 -0.108 0.000 1.517 78 C CB -1.732 25.895 27.740 -0.190 0.000 2.989 78 C HN 0.690 nan 8.230 nan 0.000 0.476 79 S N 0.582 116.274 115.700 -0.014 0.000 2.645 79 S HA 0.710 5.180 4.470 -0.000 0.000 0.266 79 S C -2.711 171.778 174.600 -0.186 0.000 1.258 79 S CA -0.838 57.319 58.200 -0.073 0.000 0.990 79 S CB -0.053 63.158 63.200 0.019 0.000 0.967 79 S HN 0.327 nan 8.310 nan 0.000 0.556 80 P HA 0.155 nan 4.420 nan 0.000 0.267 80 P C 0.437 177.192 177.300 -0.910 0.000 1.201 80 P CA -0.182 62.075 63.100 -1.405 0.000 0.775 80 P CB 0.299 31.105 31.700 -1.489 0.000 0.854 81 N N 1.003 119.203 118.700 -0.835 0.000 2.094 81 N HA -0.213 4.526 4.740 -0.000 0.000 0.191 81 N C 1.674 176.998 175.510 -0.310 0.000 1.023 81 N CA 1.638 54.296 53.050 -0.654 0.000 0.857 81 N CB -1.085 37.398 38.487 -0.006 0.000 1.013 81 N HN 0.653 nan 8.380 nan 0.000 0.426 82 Y N -0.361 119.754 120.300 -0.308 0.000 2.497 82 Y HA 0.148 4.698 4.550 -0.001 0.000 0.292 82 Y C 1.743 177.597 175.900 -0.076 0.000 1.137 82 Y CA 0.598 58.670 58.100 -0.047 0.000 1.285 82 Y CB -0.519 37.803 38.460 -0.229 0.000 0.991 82 Y HN -0.073 nan 8.280 nan 0.000 0.556 83 L N 0.030 120.720 121.223 -0.888 0.000 2.558 83 L HA 0.025 4.364 4.340 -0.000 0.000 0.225 83 L C 2.108 178.759 176.870 -0.365 0.000 1.128 83 L CA 0.352 54.689 54.840 -0.838 0.000 0.868 83 L CB -0.532 40.907 42.059 -1.033 0.000 1.006 83 L HN 0.385 nan 8.230 nan 0.000 0.454 84 H N -1.445 117.517 119.070 -0.180 0.000 2.319 84 H HA -0.288 4.268 4.556 -0.001 0.000 0.297 84 H C 2.039 177.360 175.328 -0.013 0.000 1.097 84 H CA 1.997 58.028 56.048 -0.027 0.000 1.285 84 H CB -0.054 29.738 29.762 0.050 0.000 1.368 84 H HN 0.297 nan 8.280 nan 0.000 0.495 85 Y N 2.088 122.419 120.300 0.052 0.000 2.053 85 Y HA -0.164 4.386 4.550 -0.000 0.000 0.277 85 Y C -0.542 175.352 175.900 -0.009 0.000 1.159 85 Y CA 1.648 59.760 58.100 0.020 0.000 1.125 85 Y CB -0.865 37.598 38.460 0.006 0.000 0.969 85 Y HN 0.156 nan 8.280 nan 0.000 0.492 86 P HA -0.109 nan 4.420 nan 0.000 0.222 86 P C 0.717 178.022 177.300 0.009 0.000 1.153 86 P CA 1.947 65.076 63.100 0.048 0.000 0.798 86 P CB -0.206 31.488 31.700 -0.009 0.000 0.796 87 H N -0.128 118.909 119.070 -0.055 0.000 2.353 87 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 87 H C 2.245 177.572 175.328 -0.003 0.000 1.090 87 H CA 0.773 56.795 56.048 -0.042 0.000 1.327 87 H CB -0.388 29.315 29.762 -0.097 0.000 1.383 87 H HN 0.040 nan 8.280 nan 0.000 0.508 88 I N 0.710 121.312 120.570 0.053 0.000 2.179 88 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 88 I C 2.817 178.885 176.117 -0.082 0.000 1.088 88 I CA 0.932 62.207 61.300 -0.042 0.000 1.357 88 I CB -0.337 37.581 38.000 -0.136 0.000 1.051 88 I HN 0.302 nan 8.210 nan 0.000 0.409 89 A N 0.792 123.505 122.820 -0.178 0.000 1.892 89 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 89 A C 2.542 180.126 177.584 -0.000 0.000 1.188 89 A CA 2.236 54.188 52.037 -0.143 0.000 0.631 89 A CB -1.026 17.874 19.000 -0.166 0.000 0.822 89 A HN 0.455 nan 8.150 nan 0.000 0.447 90 A N -0.657 122.224 122.820 0.103 0.000 1.902 90 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 90 A C 2.441 180.099 177.584 0.124 0.000 1.181 90 A CA 1.966 54.104 52.037 0.169 0.000 0.623 90 A CB -1.436 17.812 19.000 0.414 0.000 0.818 90 A HN 0.774 nan 8.150 nan 0.000 0.443 91 G N 0.018 108.899 108.800 0.134 0.000 2.459 91 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 91 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 91 G C 1.560 176.474 174.900 0.023 0.000 1.183 91 G CA 1.133 46.293 45.100 0.099 0.000 0.776 91 G HN 0.439 nan 8.290 nan 0.000 0.552 92 L N -0.326 120.893 121.223 -0.007 0.000 2.046 92 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 92 L C 3.086 179.932 176.870 -0.040 0.000 1.077 92 L CA 1.072 55.888 54.840 -0.040 0.000 0.747 92 L CB -0.304 41.718 42.059 -0.061 0.000 0.896 92 L HN 0.131 nan 8.230 nan 0.000 0.432 93 R N -0.196 120.288 120.500 -0.026 0.000 2.235 93 R HA -0.032 4.307 4.340 -0.000 0.000 0.213 93 R C 1.984 178.257 176.300 -0.046 0.000 1.059 93 R CA 0.623 56.704 56.100 -0.032 0.000 0.997 93 R CB -0.140 30.149 30.300 -0.019 0.000 0.884 93 R HN 0.350 nan 8.270 nan 0.000 0.462 94 L N -0.204 120.994 121.223 -0.043 0.000 2.610 94 L HA 0.081 4.420 4.340 -0.000 0.000 0.232 94 L C 0.928 177.750 176.870 -0.080 0.000 1.149 94 L CA 0.486 55.284 54.840 -0.071 0.000 0.872 94 L CB 0.043 42.064 42.059 -0.064 0.000 0.992 94 L HN 0.470 nan 8.230 nan 0.000 0.447 95 G N -0.735 108.021 108.800 -0.073 0.000 2.137 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 95 G C 0.013 174.847 174.900 -0.110 0.000 1.002 95 G CA -0.048 45.000 45.100 -0.087 0.000 0.702 95 G HN 0.331 nan 8.290 nan 0.000 0.515 96 C N 0.599 119.837 119.300 -0.103 0.000 2.493 96 C HA 0.681 5.141 4.460 -0.000 0.000 0.326 96 C C 0.356 175.263 174.990 -0.137 0.000 1.200 96 C CA -1.181 57.750 59.018 -0.145 0.000 1.739 96 C CB 1.477 29.165 27.740 -0.086 0.000 2.300 96 C HN 0.492 nan 8.230 nan 0.000 0.500 97 D N 0.740 121.000 120.400 -0.232 0.000 2.357 97 D HA 0.424 5.064 4.640 -0.000 0.000 0.242 97 D C -0.467 175.878 176.300 0.075 0.000 1.153 97 D CA 0.210 54.158 54.000 -0.087 0.000 0.918 97 D CB 1.016 41.766 40.800 -0.083 0.000 1.181 97 D HN 0.215 nan 8.370 nan 0.000 0.435 98 V N 1.947 121.950 119.914 0.148 0.000 2.588 98 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 98 V C 0.033 176.249 176.094 0.204 0.000 1.042 98 V CA -0.719 61.669 62.300 0.148 0.000 0.877 98 V CB 1.843 33.694 31.823 0.046 0.000 0.996 98 V HN 0.329 nan 8.190 nan 0.000 0.425 99 I N 4.108 124.791 120.570 0.187 0.000 2.389 99 I HA 0.501 4.670 4.170 -0.000 0.000 0.288 99 I C -0.530 175.643 176.117 0.094 0.000 0.999 99 I CA -0.224 61.153 61.300 0.128 0.000 1.129 99 I CB 1.566 39.558 38.000 -0.013 0.000 1.288 99 I HN 0.619 nan 8.210 nan 0.000 0.444 100 C N 6.391 125.727 119.300 0.059 0.000 2.498 100 C HA 0.430 4.889 4.460 -0.000 0.000 0.316 100 C C 0.262 175.243 174.990 -0.016 0.000 1.209 100 C CA -0.527 58.463 59.018 -0.046 0.000 1.518 100 C CB 1.281 28.956 27.740 -0.109 0.000 2.147 100 C HN 0.694 nan 8.230 nan 0.000 0.483 101 E N 2.557 122.718 120.200 -0.064 0.000 2.438 101 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 101 E C -0.122 176.537 176.600 0.098 0.000 1.103 101 E CA 0.340 56.783 56.400 0.073 0.000 0.959 101 E CB 0.640 30.431 29.700 0.152 0.000 0.958 101 E HN 0.724 nan 8.360 nan 0.000 0.447 102 K N 1.528 122.034 120.400 0.177 0.000 2.202 102 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 102 K C -2.416 174.385 176.600 0.335 0.000 1.010 102 K CA -1.469 54.946 56.287 0.214 0.000 0.940 102 K CB -0.355 32.224 32.500 0.132 0.000 0.983 102 K HN 0.090 nan 8.250 nan 0.000 0.475 103 P HA -0.053 nan 4.420 nan 0.000 0.271 103 P C 0.156 177.664 177.300 0.347 0.000 1.216 103 P CA -0.501 62.762 63.100 0.271 0.000 0.776 103 P CB 0.824 32.671 31.700 0.245 0.000 0.881 104 L N 4.994 126.358 121.223 0.235 0.000 1.961 104 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 104 L C 0.649 177.687 176.870 0.279 0.000 1.072 104 L CA 2.124 57.100 54.840 0.226 0.000 0.749 104 L CB -0.519 41.608 42.059 0.114 0.000 0.889 104 L HN 0.404 nan 8.230 nan 0.000 0.432 105 V N -6.349 113.657 119.914 0.154 0.000 3.159 105 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 105 V C -2.253 173.796 176.094 -0.075 0.000 1.190 105 V CA -0.840 61.510 62.300 0.082 0.000 1.037 105 V CB 0.874 32.769 31.823 0.120 0.000 1.060 105 V HN 0.045 nan 8.190 nan 0.000 0.437 106 P HA 0.092 nan 4.420 nan 0.000 0.227 106 P C 0.496 177.625 177.300 -0.285 0.000 1.161 106 P CA 1.238 64.041 63.100 -0.495 0.000 0.788 106 P CB 0.166 31.096 31.700 -1.283 0.000 0.822 107 T N -4.609 109.825 114.554 -0.200 0.000 2.909 107 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 107 T C -2.472 172.178 174.700 -0.083 0.000 1.073 107 T CA -2.104 59.910 62.100 -0.142 0.000 0.999 107 T CB 2.559 71.338 68.868 -0.149 0.000 1.098 107 T HN -0.287 nan 8.240 nan 0.000 0.477 108 P HA -0.017 nan 4.420 nan 0.000 0.220 108 P C 1.027 178.310 177.300 -0.029 0.000 1.148 108 P CA 0.976 64.049 63.100 -0.046 0.000 0.803 108 P CB 0.273 31.941 31.700 -0.054 0.000 0.782 109 E N -0.207 119.968 120.200 -0.042 0.000 2.085 109 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 109 E C 2.245 178.838 176.600 -0.011 0.000 0.994 109 E CA 1.340 57.720 56.400 -0.034 0.000 0.801 109 E CB -1.027 28.640 29.700 -0.055 0.000 0.743 109 E HN 0.262 nan 8.360 nan 0.000 0.453 110 M N -0.350 119.240 119.600 -0.017 0.000 2.159 110 M HA -0.132 4.347 4.480 -0.000 0.000 0.263 110 M C 2.053 178.452 176.300 0.166 0.000 1.063 110 M CA 1.077 56.424 55.300 0.078 0.000 1.110 110 M CB -0.249 32.387 32.600 0.060 0.000 1.374 110 M HN 0.112 nan 8.290 nan 0.000 0.411 111 L N -0.155 121.112 121.223 0.074 0.000 2.046 111 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 111 L C 1.997 178.894 176.870 0.045 0.000 1.077 111 L CA 1.070 55.942 54.840 0.053 0.000 0.747 111 L CB -0.896 41.175 42.059 0.020 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 D N -0.184 120.238 120.400 0.036 0.000 2.149 112 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 112 D C 2.297 178.625 176.300 0.047 0.000 0.990 112 D CA 1.199 55.215 54.000 0.028 0.000 0.839 112 D CB -0.155 40.654 40.800 0.015 0.000 0.948 112 D HN 0.435 nan 8.370 nan 0.000 0.460 113 Q N -0.141 119.713 119.800 0.090 0.000 2.119 113 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 113 Q C 2.465 178.537 176.000 0.120 0.000 0.972 113 Q CA 0.568 56.452 55.803 0.134 0.000 0.847 113 Q CB 0.007 28.871 28.738 0.210 0.000 0.903 113 Q HN 0.299 nan 8.270 nan 0.000 0.433 114 L N -0.001 121.278 121.223 0.093 0.000 2.141 114 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 114 L C 2.439 179.287 176.870 -0.036 0.000 1.094 114 L CA 0.764 55.580 54.840 -0.039 0.000 0.763 114 L CB -0.527 41.477 42.059 -0.091 0.000 0.908 114 L HN 0.199 nan 8.230 nan 0.000 0.437 115 A N -0.226 122.588 122.820 -0.011 0.000 1.972 115 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 115 A C 2.354 179.929 177.584 -0.015 0.000 1.169 115 A CA 1.441 53.465 52.037 -0.020 0.000 0.635 115 A CB -0.678 18.317 19.000 -0.009 0.000 0.810 115 A HN 0.183 nan 8.150 nan 0.000 0.446 116 V N 0.252 120.166 119.914 0.000 0.000 2.287 116 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 116 V C 2.400 178.489 176.094 -0.010 0.000 1.053 116 V CA 2.217 64.519 62.300 0.002 0.000 1.027 116 V CB -0.659 31.174 31.823 0.018 0.000 0.646 116 V HN 0.599 nan 8.190 nan 0.000 0.447 117 I N -0.475 120.085 120.570 -0.017 0.000 2.315 117 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 117 I C 2.514 178.604 176.117 -0.045 0.000 1.117 117 I CA 1.311 62.592 61.300 -0.031 0.000 1.404 117 I CB -0.456 37.514 38.000 -0.050 0.000 1.071 117 I HN 0.371 nan 8.210 nan 0.000 0.419 118 E N 0.812 120.979 120.200 -0.055 0.000 2.070 118 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 118 E C 2.367 178.939 176.600 -0.046 0.000 1.004 118 E CA 1.360 57.722 56.400 -0.063 0.000 0.805 118 E CB -0.105 29.551 29.700 -0.073 0.000 0.744 118 E HN 0.428 nan 8.360 nan 0.000 0.451 119 R N 0.502 120.981 120.500 -0.034 0.000 2.092 119 R HA -0.107 4.232 4.340 -0.000 0.000 0.231 119 R C 2.177 178.462 176.300 -0.025 0.000 1.119 119 R CA 1.111 57.196 56.100 -0.026 0.000 0.970 119 R CB -0.026 30.264 30.300 -0.017 0.000 0.864 119 R HN 0.223 nan 8.270 nan 0.000 0.440 120 E N -0.668 119.518 120.200 -0.024 0.000 2.150 120 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 120 E C 1.686 178.268 176.600 -0.029 0.000 0.985 120 E CA 1.696 58.083 56.400 -0.023 0.000 0.814 120 E CB 0.109 29.797 29.700 -0.018 0.000 0.752 120 E HN 0.434 nan 8.360 nan 0.000 0.466 121 T N -2.969 111.563 114.554 -0.036 0.000 3.014 121 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 121 T C 0.710 175.382 174.700 -0.046 0.000 1.060 121 T CA 0.092 62.166 62.100 -0.043 0.000 1.040 121 T CB 0.328 69.166 68.868 -0.050 0.000 0.971 121 T HN -0.033 nan 8.240 nan 0.000 0.497 122 D N 0.963 121.337 120.400 -0.043 0.000 2.981 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.223 122 D C -0.478 175.791 176.300 -0.052 0.000 1.151 122 D CA 0.743 54.718 54.000 -0.042 0.000 0.827 122 D CB -0.269 40.508 40.800 -0.039 0.000 1.101 122 D HN 0.425 nan 8.370 nan 0.000 0.426 123 K N -0.041 120.322 120.400 -0.062 0.000 2.346 123 K HA 0.577 4.896 4.320 -0.000 0.000 0.238 123 K C 0.293 176.837 176.600 -0.092 0.000 1.039 123 K CA -0.658 55.584 56.287 -0.074 0.000 0.861 123 K CB 1.571 34.021 32.500 -0.083 0.000 1.278 123 K HN -0.091 nan 8.250 nan 0.000 0.460 124 R N 0.891 121.323 120.500 -0.115 0.000 2.686 124 R HA 0.415 4.754 4.340 -0.000 0.000 0.286 124 R C -0.835 175.257 176.300 -0.347 0.000 0.969 124 R CA -1.142 54.808 56.100 -0.250 0.000 0.898 124 R CB 1.070 31.189 30.300 -0.301 0.000 1.183 124 R HN 0.423 nan 8.270 nan 0.000 0.456 125 L N 3.070 124.045 121.223 -0.413 0.000 2.276 125 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 125 L C -1.334 175.198 176.870 -0.563 0.000 1.061 125 L CA -0.191 54.438 54.840 -0.352 0.000 0.807 125 L CB 0.367 42.315 42.059 -0.185 0.000 1.177 125 L HN 0.395 nan 8.230 nan 0.000 0.429 126 Y N 3.757 124.077 120.300 0.034 0.000 2.468 126 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 126 Y C 0.216 176.137 175.900 0.035 0.000 1.021 126 Y CA -0.660 57.461 58.100 0.035 0.000 1.079 126 Y CB 1.588 40.052 38.460 0.006 0.000 1.226 126 Y HN 0.639 nan 8.280 nan 0.000 0.460 127 N N 2.084 120.923 118.700 0.233 0.000 2.284 127 N HA 0.382 5.121 4.740 -0.000 0.000 0.300 127 N C -1.416 174.196 175.510 0.170 0.000 1.047 127 N CA -0.600 52.543 53.050 0.155 0.000 0.821 127 N CB 0.982 39.543 38.487 0.123 0.000 1.337 127 N HN 0.466 nan 8.380 nan 0.000 0.482 128 I N 4.677 125.314 120.570 0.110 0.000 2.389 128 I HA 0.084 4.253 4.170 -0.000 0.000 0.295 128 I C -0.004 176.124 176.117 0.020 0.000 1.117 128 I CA 0.250 61.585 61.300 0.059 0.000 1.317 128 I CB -0.189 37.825 38.000 0.024 0.000 1.431 128 I HN 0.464 nan 8.210 nan 0.000 0.521 129 L N 7.369 128.619 121.223 0.045 0.000 2.679 129 L HA 0.181 4.521 4.340 -0.000 0.000 0.238 129 L C 1.641 178.404 176.870 -0.178 0.000 1.330 129 L CA -0.234 54.528 54.840 -0.130 0.000 0.935 129 L CB 0.445 42.299 42.059 -0.341 0.000 1.243 129 L HN 0.544 nan 8.230 nan 0.000 0.484 130 Q N 0.609 120.329 119.800 -0.134 0.000 2.311 130 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 130 Q C 1.557 177.525 176.000 -0.053 0.000 0.954 130 Q CA 1.150 56.931 55.803 -0.035 0.000 0.885 130 Q CB 0.125 28.779 28.738 -0.139 0.000 0.963 130 Q HN 0.621 nan 8.270 nan 0.000 0.471 131 L N 0.563 121.700 121.223 -0.143 0.000 2.349 131 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 131 L C 2.535 179.300 176.870 -0.175 0.000 1.130 131 L CA 0.985 55.753 54.840 -0.120 0.000 0.791 131 L CB -0.221 41.746 42.059 -0.154 0.000 0.918 131 L HN 0.234 nan 8.230 nan 0.000 0.444 132 R N -1.297 118.954 120.500 -0.415 0.000 2.193 132 R HA -0.049 4.290 4.340 -0.000 0.000 0.213 132 R C 1.614 177.734 176.300 -0.299 0.000 1.055 132 R CA 0.491 56.182 56.100 -0.681 0.000 0.995 132 R CB -0.021 29.550 30.300 -1.215 0.000 0.893 132 R HN 0.477 nan 8.270 nan 0.000 0.459 133 H N -1.125 117.957 119.070 0.021 0.000 2.539 133 H HA 0.037 4.593 4.556 -0.000 0.000 0.267 133 H C 0.228 175.595 175.328 0.065 0.000 0.982 133 H CA 0.281 56.363 56.048 0.056 0.000 1.146 133 H CB -0.091 29.686 29.762 0.025 0.000 1.382 133 H HN 0.127 nan 8.280 nan 0.000 0.577 134 H N 2.109 121.228 119.070 0.081 0.000 2.646 134 H HA 0.051 4.607 4.556 -0.001 0.000 0.325 134 H C 0.808 176.178 175.328 0.069 0.000 1.075 134 H CA 0.067 56.155 56.048 0.067 0.000 1.421 134 H CB 0.985 30.772 29.762 0.040 0.000 1.461 134 H HN 0.273 nan 8.280 nan 0.000 0.525 135 Q N 3.154 122.834 119.800 -0.200 0.000 2.291 135 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 135 Q C 1.631 177.692 176.000 0.102 0.000 0.970 135 Q CA 1.122 56.901 55.803 -0.040 0.000 0.876 135 Q CB 0.309 28.973 28.738 -0.122 0.000 0.935 135 Q HN 0.678 nan 8.270 nan 0.000 0.455 136 A N 0.220 123.231 122.820 0.320 0.000 2.044 136 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 136 A C 1.895 179.581 177.584 0.170 0.000 1.169 136 A CA 0.252 52.439 52.037 0.250 0.000 0.724 136 A CB -0.023 19.160 19.000 0.305 0.000 0.840 136 A HN 0.188 nan 8.150 nan 0.000 0.463 137 I N 0.151 120.854 120.570 0.221 0.000 2.353 137 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 137 I C 2.153 178.338 176.117 0.115 0.000 1.119 137 I CA 0.949 62.328 61.300 0.132 0.000 1.417 137 I CB -0.085 38.002 38.000 0.146 0.000 1.078 137 I HN 0.301 nan 8.210 nan 0.000 0.421 138 I N 0.136 120.803 120.570 0.160 0.000 2.202 138 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 138 I C 2.686 178.792 176.117 -0.017 0.000 1.091 138 I CA 1.256 62.613 61.300 0.094 0.000 1.368 138 I CB -0.701 37.373 38.000 0.124 0.000 1.058 138 I HN 0.167 nan 8.210 nan 0.000 0.410 139 A N 1.033 123.859 122.820 0.010 0.000 1.917 139 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 139 A C 2.267 179.813 177.584 -0.064 0.000 1.182 139 A CA 1.867 53.895 52.037 -0.016 0.000 0.633 139 A CB -0.820 18.189 19.000 0.015 0.000 0.819 139 A HN 0.424 nan 8.150 nan 0.000 0.448 140 L N -0.170 121.002 121.223 -0.084 0.000 2.217 140 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 140 L C 2.121 178.802 176.870 -0.315 0.000 1.107 140 L CA 2.468 57.210 54.840 -0.165 0.000 0.783 140 L CB -0.606 41.367 42.059 -0.144 0.000 0.919 140 L HN 0.494 nan 8.230 nan 0.000 0.442 141 K N -0.680 119.526 120.400 -0.325 0.000 2.007 141 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 141 K C 1.679 178.085 176.600 -0.324 0.000 1.047 141 K CA 1.570 57.586 56.287 -0.452 0.000 0.937 141 K CB -0.221 31.935 32.500 -0.573 0.000 0.718 141 K HN 0.236 nan 8.250 nan 0.000 0.438 142 D N 1.088 121.358 120.400 -0.216 0.000 2.133 142 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 142 D C 1.892 178.123 176.300 -0.115 0.000 0.997 142 D CA 1.030 54.946 54.000 -0.139 0.000 0.840 142 D CB 0.023 40.774 40.800 -0.082 0.000 0.947 142 D HN 0.161 nan 8.370 nan 0.000 0.452 143 K N 0.641 120.972 120.400 -0.116 0.000 1.991 143 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 143 K C 2.140 178.708 176.600 -0.054 0.000 1.045 143 K CA 0.417 56.665 56.287 -0.066 0.000 0.937 143 K CB -0.624 31.845 32.500 -0.051 0.000 0.720 143 K HN -0.002 nan 8.250 nan 0.000 0.438 144 V N 1.758 121.578 119.914 -0.156 0.000 2.736 144 V HA -0.238 3.882 4.120 -0.000 0.000 0.262 144 V C 1.511 177.573 176.094 -0.053 0.000 1.114 144 V CA 1.484 63.701 62.300 -0.139 0.000 1.133 144 V CB -1.054 30.477 31.823 -0.487 0.000 0.703 144 V HN 0.338 nan 8.190 nan 0.000 0.495 153 Y N 0.934 121.261 120.300 0.046 0.000 2.607 153 Y HA -0.041 4.509 4.550 -0.000 0.000 0.348 153 Y C 1.008 176.879 175.900 -0.048 0.000 1.261 153 Y CA 0.273 58.380 58.100 0.010 0.000 1.480 153 Y CB 0.481 38.966 38.460 0.042 0.000 1.358 153 Y HN 0.433 nan 8.280 nan 0.000 0.630 154 E N 1.513 121.793 120.200 0.134 0.000 2.079 154 E HA 0.309 4.658 4.350 -0.000 0.000 0.252 154 E C -1.595 175.025 176.600 0.032 0.000 0.992 154 E CA -0.251 56.190 56.400 0.067 0.000 0.829 154 E CB 0.145 29.880 29.700 0.059 0.000 1.158 154 E HN 0.351 nan 8.360 nan 0.000 0.435 155 V N 3.819 123.720 119.914 -0.020 0.000 2.370 155 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 155 V C -0.358 175.745 176.094 0.015 0.000 1.029 155 V CA -0.734 61.528 62.300 -0.063 0.000 0.870 155 V CB 1.596 33.270 31.823 -0.248 0.000 0.984 155 V HN 0.448 nan 8.190 nan 0.000 0.451 156 D N 3.823 124.235 120.400 0.020 0.000 2.629 156 D HA 0.647 5.287 4.640 -0.000 0.000 0.250 156 D C -0.974 175.354 176.300 0.046 0.000 1.126 156 D CA -0.209 53.818 54.000 0.045 0.000 0.852 156 D CB 2.145 42.933 40.800 -0.019 0.000 1.335 156 D HN 0.465 nan 8.370 nan 0.000 0.518 157 L N 1.856 123.153 121.223 0.122 0.000 2.376 157 L HA 0.716 5.056 4.340 -0.000 0.000 0.275 157 L C -1.243 175.647 176.870 0.033 0.000 0.987 157 L CA -0.024 54.827 54.840 0.019 0.000 0.828 157 L CB 2.056 44.105 42.059 -0.018 0.000 1.249 157 L HN 0.281 nan 8.230 nan 0.000 0.409 158 T N 4.070 118.554 114.554 -0.118 0.000 2.848 158 T HA 0.416 4.765 4.350 -0.000 0.000 0.285 158 T C -1.492 173.105 174.700 -0.171 0.000 0.995 158 T CA -0.179 61.820 62.100 -0.168 0.000 0.970 158 T CB 1.027 69.692 68.868 -0.340 0.000 0.976 158 T HN 0.517 nan 8.240 nan 0.000 0.441 159 Y N 3.279 123.439 120.300 -0.233 0.000 2.322 159 Y HA 0.633 5.182 4.550 -0.001 0.000 0.324 159 Y C -1.322 174.560 175.900 -0.030 0.000 1.027 159 Y CA -1.046 56.919 58.100 -0.225 0.000 1.179 159 Y CB 0.730 38.956 38.460 -0.389 0.000 1.136 159 Y HN 0.591 nan 8.280 nan 0.000 0.449 160 I N 5.428 125.810 120.570 -0.314 0.000 2.468 160 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 160 I C -0.639 175.305 176.117 -0.287 0.000 1.039 160 I CA -0.530 60.687 61.300 -0.138 0.000 1.074 160 I CB 2.231 40.325 38.000 0.157 0.000 1.228 160 I HN 0.473 nan 8.210 nan 0.000 0.436 161 T N 4.462 118.829 114.554 -0.311 0.000 2.864 161 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 161 T C -0.202 174.401 174.700 -0.163 0.000 1.011 161 T CA -0.290 61.642 62.100 -0.280 0.000 0.975 161 T CB 0.823 69.478 68.868 -0.356 0.000 0.962 161 T HN 0.509 nan 8.240 nan 0.000 0.448 162 S N 5.347 120.995 115.700 -0.086 0.000 2.525 162 S HA 0.311 4.781 4.470 -0.000 0.000 0.285 162 S C 0.138 174.688 174.600 -0.082 0.000 1.283 162 S CA -0.369 57.798 58.200 -0.055 0.000 1.072 162 S CB 0.159 63.356 63.200 -0.005 0.000 0.867 162 S HN 0.456 nan 8.310 nan 0.000 0.492 163 R N 1.797 122.212 120.500 -0.143 0.000 2.534 163 R HA 0.479 4.819 4.340 -0.000 0.000 0.301 163 R C 0.632 176.880 176.300 -0.086 0.000 0.961 163 R CA -0.547 55.441 56.100 -0.186 0.000 0.871 163 R CB 1.520 31.427 30.300 -0.656 0.000 1.170 163 R HN 0.741 nan 8.270 nan 0.000 0.446 164 G N 0.658 109.504 108.800 0.076 0.000 2.653 164 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.265 164 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.265 164 G C 0.884 175.774 174.900 -0.016 0.000 1.237 164 G CA -0.393 44.790 45.100 0.138 0.000 0.946 164 G HN 0.718 nan 8.290 nan 0.000 0.522 165 N N -0.429 118.319 118.700 0.080 0.000 2.205 165 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 165 N C 2.010 177.507 175.510 -0.021 0.000 1.015 165 N CA 1.964 55.034 53.050 0.034 0.000 0.862 165 N CB -0.169 38.368 38.487 0.084 0.000 0.986 165 N HN 0.813 nan 8.380 nan 0.000 0.429 166 W N 0.629 121.951 121.300 0.037 0.000 2.331 166 W HA -0.245 4.415 4.660 -0.000 0.000 0.291 166 W C 1.642 178.158 176.519 -0.005 0.000 1.214 166 W CA 0.339 57.691 57.345 0.012 0.000 1.228 166 W CB -1.483 27.983 29.460 0.010 0.000 1.135 166 W HN 0.099 nan 8.180 nan 0.000 0.537 167 Y N 1.750 121.145 120.300 -1.509 0.000 2.163 167 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 167 Y C 2.665 178.098 175.900 -0.778 0.000 1.136 167 Y CA 2.576 59.701 58.100 -1.625 0.000 1.147 167 Y CB -0.719 36.890 38.460 -1.419 0.000 0.987 167 Y HN -0.172 nan 8.280 nan 0.000 0.509 168 L N 0.150 121.156 121.223 -0.362 0.000 2.376 168 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 168 L C 1.857 178.571 176.870 -0.261 0.000 1.133 168 L CA 0.687 55.341 54.840 -0.310 0.000 0.816 168 L CB -0.333 41.573 42.059 -0.254 0.000 0.933 168 L HN 0.105 nan 8.230 nan 0.000 0.449 169 K N -0.052 120.227 120.400 -0.201 0.000 2.365 169 K HA 0.072 4.391 4.320 -0.000 0.000 0.197 169 K C 1.232 177.772 176.600 -0.100 0.000 1.042 169 K CA 0.275 56.502 56.287 -0.101 0.000 0.987 169 K CB -0.132 32.363 32.500 -0.008 0.000 0.779 169 K HN 0.357 nan 8.250 nan 0.000 0.484 170 S N 0.414 115.988 115.700 -0.210 0.000 2.661 170 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 170 S C 1.394 175.836 174.600 -0.262 0.000 1.225 170 S CA -0.768 57.314 58.200 -0.197 0.000 0.986 170 S CB 0.308 63.321 63.200 -0.313 0.000 1.008 170 S HN 0.476 nan 8.310 nan 0.000 0.565 171 W N 0.480 121.702 121.300 -0.130 0.000 2.387 171 W HA -0.068 4.592 4.660 -0.001 0.000 0.272 171 W C 0.865 177.238 176.519 -0.244 0.000 1.224 171 W CA 0.832 58.082 57.345 -0.158 0.000 1.210 171 W CB -0.824 28.596 29.460 -0.066 0.000 1.125 171 W HN 0.662 nan 8.180 nan 0.000 0.572 172 K N 0.774 120.466 120.400 -1.179 0.000 2.283 172 K HA -0.006 4.313 4.320 -0.000 0.000 0.202 172 K C 2.371 178.499 176.600 -0.786 0.000 1.048 172 K CA 1.358 56.876 56.287 -1.281 0.000 0.948 172 K CB -0.490 30.921 32.500 -1.815 0.000 0.742 172 K HN 0.248 nan 8.250 nan 0.000 0.458 173 G N 0.544 108.958 108.800 -0.643 0.000 3.042 173 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 173 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 173 G C -0.399 174.360 174.900 -0.236 0.000 1.166 173 G CA -0.224 44.643 45.100 -0.387 0.000 0.767 173 G HN 0.088 nan 8.290 nan 0.000 0.546 174 D N 0.555 120.835 120.400 -0.200 0.000 2.373 174 D HA 0.277 4.916 4.640 -0.000 0.000 0.227 174 D C -1.312 174.893 176.300 -0.157 0.000 1.091 174 D CA -2.466 51.443 54.000 -0.152 0.000 0.840 174 D CB 2.254 42.973 40.800 -0.136 0.000 1.060 174 D HN -0.059 nan 8.370 nan 0.000 0.502 175 P HA -0.126 nan 4.420 nan 0.000 0.218 175 P C 1.004 178.206 177.300 -0.164 0.000 1.148 175 P CA 0.922 63.963 63.100 -0.100 0.000 0.822 175 P CB 0.293 31.965 31.700 -0.047 0.000 0.784 176 R N -0.284 120.096 120.500 -0.201 0.000 2.236 176 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 176 R C 2.000 177.969 176.300 -0.552 0.000 1.036 176 R CA 0.844 56.785 56.100 -0.264 0.000 1.001 176 R CB -0.159 30.030 30.300 -0.185 0.000 0.896 176 R HN 0.313 nan 8.270 nan 0.000 0.464 177 K N -0.388 119.689 120.400 -0.538 0.000 2.313 177 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 177 K C 2.044 178.391 176.600 -0.422 0.000 1.061 177 K CA 0.984 56.944 56.287 -0.544 0.000 0.980 177 K CB 0.468 32.792 32.500 -0.293 0.000 0.888 177 K HN 0.055 nan 8.250 nan 0.000 0.502 178 S N -0.108 115.427 115.700 -0.275 0.000 2.483 178 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 178 S C 0.590 175.165 174.600 -0.042 0.000 1.030 178 S CA -0.040 58.162 58.200 0.004 0.000 0.925 178 S CB -0.237 62.969 63.200 0.010 0.000 0.795 178 S HN 0.275 nan 8.310 nan 0.000 0.511 179 F N 1.155 121.159 119.950 0.090 0.000 2.840 179 F HA 0.059 4.586 4.527 -0.000 0.000 0.310 179 F C 0.929 176.759 175.800 0.050 0.000 0.688 179 F CA 0.817 58.851 58.000 0.056 0.000 1.286 179 F CB -1.888 37.147 39.000 0.059 0.000 1.612 179 F HN 0.861 nan 8.300 nan 0.000 0.335 180 G N -1.140 107.748 108.800 0.146 0.000 2.663 180 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 180 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 180 G C 0.339 175.314 174.900 0.126 0.000 1.288 180 G CA -0.568 44.598 45.100 0.109 0.000 0.836 180 G HN 0.655 nan 8.290 nan 0.000 0.584 181 V N 0.945 120.926 119.914 0.112 0.000 2.231 181 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 181 V C 3.527 179.708 176.094 0.145 0.000 1.058 181 V CA 3.877 66.255 62.300 0.130 0.000 1.022 181 V CB -1.546 30.353 31.823 0.126 0.000 0.640 181 V HN 2.027 nan 8.190 nan 0.000 0.445 182 A N -0.419 122.486 122.820 0.141 0.000 1.908 182 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 182 A C 2.371 180.073 177.584 0.196 0.000 1.181 182 A CA 2.767 54.888 52.037 0.141 0.000 0.627 182 A CB -1.016 18.013 19.000 0.048 0.000 0.818 182 A HN 0.559 nan 8.150 nan 0.000 0.445 183 T N -0.506 114.150 114.554 0.169 0.000 2.851 183 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 183 T C 1.940 176.776 174.700 0.228 0.000 1.043 183 T CA 1.445 63.659 62.100 0.190 0.000 1.140 183 T CB -0.306 68.683 68.868 0.202 0.000 0.872 183 T HN 0.591 nan 8.240 nan 0.000 0.446 184 N N 0.633 119.471 118.700 0.229 0.000 2.251 184 N HA 0.159 4.899 4.740 -0.000 0.000 0.181 184 N C 1.530 177.185 175.510 0.241 0.000 1.019 184 N CA 0.853 54.050 53.050 0.246 0.000 0.862 184 N CB -0.059 38.553 38.487 0.209 0.000 0.992 184 N HN 0.316 nan 8.380 nan 0.000 0.429 185 I N -1.455 119.243 120.570 0.214 0.000 3.526 185 I HA 0.211 4.381 4.170 -0.000 0.000 0.294 185 I C 1.780 178.005 176.117 0.179 0.000 1.229 185 I CA 0.402 61.846 61.300 0.240 0.000 1.408 185 I CB 0.250 38.389 38.000 0.232 0.000 1.127 185 I HN 0.164 nan 8.210 nan 0.000 0.439 186 G N 0.056 108.897 108.800 0.068 0.000 2.796 186 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.210 186 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.210 186 G C 1.579 176.275 174.900 -0.339 0.000 1.146 186 G CA 0.254 45.226 45.100 -0.214 0.000 0.779 186 G HN 0.161 nan 8.290 nan 0.000 0.535 187 V N 2.182 122.115 119.914 0.032 0.000 2.317 187 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 187 V C 2.624 178.714 176.094 -0.007 0.000 1.065 187 V CA 2.771 65.161 62.300 0.149 0.000 1.049 187 V CB -0.495 31.440 31.823 0.187 0.000 0.651 187 V HN 0.758 nan 8.190 nan 0.000 0.450 188 H N -2.727 116.219 119.070 -0.207 0.000 2.535 188 H HA 0.005 4.560 4.556 -0.000 0.000 0.273 188 H C 2.035 177.119 175.328 -0.406 0.000 0.983 188 H CA 1.131 56.995 56.048 -0.307 0.000 1.238 188 H CB -0.639 28.892 29.762 -0.386 0.000 1.412 188 H HN 0.494 nan 8.280 nan 0.000 0.562 189 F N 1.228 120.702 119.950 -0.795 0.000 2.206 189 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 189 F C 1.963 177.515 175.800 -0.414 0.000 1.090 189 F CA 0.666 58.281 58.000 -0.641 0.000 1.323 189 F CB -0.676 37.833 39.000 -0.818 0.000 1.028 189 F HN 0.050 nan 8.300 nan 0.000 0.492 190 Y N -0.023 120.269 120.300 -0.014 0.000 2.200 190 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 190 Y C 2.314 178.282 175.900 0.113 0.000 1.137 190 Y CA 1.124 59.254 58.100 0.050 0.000 1.163 190 Y CB -1.291 37.167 38.460 -0.002 0.000 0.988 190 Y HN 0.068 nan 8.280 nan 0.000 0.518 191 D N 0.049 120.555 120.400 0.176 0.000 2.123 191 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 191 D C 2.285 178.631 176.300 0.077 0.000 0.992 191 D CA 1.552 55.613 54.000 0.101 0.000 0.833 191 D CB -0.250 40.535 40.800 -0.025 0.000 0.954 191 D HN 0.317 nan 8.370 nan 0.000 0.455 192 M N -0.361 119.250 119.600 0.019 0.000 2.132 192 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 192 M C 1.784 178.143 176.300 0.099 0.000 1.065 192 M CA 1.226 56.549 55.300 0.037 0.000 1.122 192 M CB -0.084 32.518 32.600 0.003 0.000 1.365 192 M HN 0.118 nan 8.290 nan 0.000 0.411 193 L N -0.666 120.607 121.223 0.083 0.000 2.275 193 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 193 L C 2.433 179.160 176.870 -0.239 0.000 1.119 193 L CA 1.255 56.089 54.840 -0.010 0.000 0.790 193 L CB -0.860 41.132 42.059 -0.113 0.000 0.919 193 L HN 0.511 nan 8.230 nan 0.000 0.443 194 H N -0.759 118.214 119.070 -0.162 0.000 2.482 194 H HA -0.141 4.415 4.556 -0.001 0.000 0.286 194 H C 2.000 177.251 175.328 -0.128 0.000 1.017 194 H CA 0.908 56.837 56.048 -0.198 0.000 1.322 194 H CB 0.075 29.600 29.762 -0.395 0.000 1.426 194 H HN 0.257 nan 8.280 nan 0.000 0.546 195 F N -0.013 119.819 119.950 -0.198 0.000 2.407 195 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 195 F C 1.413 177.010 175.800 -0.339 0.000 1.097 195 F CA 1.004 58.861 58.000 -0.238 0.000 1.422 195 F CB 0.176 39.073 39.000 -0.172 0.000 1.067 195 F HN 0.188 nan 8.300 nan 0.000 0.539 196 I N -1.688 118.611 120.570 -0.451 0.000 2.947 196 I HA -0.054 4.116 4.170 -0.000 0.000 0.263 196 I C 0.456 176.002 176.117 -0.951 0.000 1.130 196 I CA 0.504 61.286 61.300 -0.864 0.000 1.448 196 I CB -0.004 37.310 38.000 -1.144 0.000 1.222 196 I HN -0.117 nan 8.210 nan 0.000 0.453 197 F N 1.253 120.983 119.950 -0.367 0.000 2.791 197 F HA 0.518 5.045 4.527 -0.001 0.000 0.308 197 F C 1.161 176.832 175.800 -0.216 0.000 1.138 197 F CA -0.132 57.690 58.000 -0.296 0.000 1.294 197 F CB 0.003 38.802 39.000 -0.334 0.000 0.975 197 F HN 0.104 nan 8.300 nan 0.000 0.512 198 G N 1.197 109.867 108.800 -0.218 0.000 2.562 198 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.250 198 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.250 198 G C -0.272 174.614 174.900 -0.025 0.000 1.269 198 G CA -0.760 44.219 45.100 -0.202 0.000 0.919 198 G HN 0.255 nan 8.290 nan 0.000 0.574 199 K N -0.373 120.109 120.400 0.138 0.000 2.118 199 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 199 K C 0.009 176.818 176.600 0.349 0.000 0.991 199 K CA -0.794 55.684 56.287 0.318 0.000 0.916 199 K CB 1.760 34.401 32.500 0.235 0.000 1.041 199 K HN 0.471 nan 8.250 nan 0.000 0.455 200 L N 2.571 124.027 121.223 0.389 0.000 2.349 200 L HA 0.040 4.380 4.340 -0.000 0.000 0.275 200 L C 0.385 177.241 176.870 -0.022 0.000 1.115 200 L CA 0.806 55.639 54.840 -0.011 0.000 0.820 200 L CB 0.892 42.911 42.059 -0.067 0.000 1.135 200 L HN 0.688 nan 8.230 nan 0.000 0.445 201 Q N 3.320 123.067 119.800 -0.089 0.000 2.404 201 Q HA 0.335 4.675 4.340 -0.000 0.000 0.262 201 Q C 0.149 176.129 176.000 -0.033 0.000 0.846 201 Q CA -0.058 55.730 55.803 -0.024 0.000 0.978 201 Q CB 0.902 29.653 28.738 0.021 0.000 1.156 201 Q HN 0.573 nan 8.270 nan 0.000 0.548 202 R N 0.570 121.029 120.500 -0.069 0.000 2.771 202 R HA 0.442 4.781 4.340 -0.000 0.000 0.274 202 R C -1.845 174.412 176.300 -0.072 0.000 0.987 202 R CA -0.548 55.541 56.100 -0.019 0.000 0.908 202 R CB 1.431 31.788 30.300 0.095 0.000 1.213 202 R HN -0.064 nan 8.270 nan 0.000 0.468 203 N N 2.320 121.013 118.700 -0.012 0.000 2.747 203 N HA 0.234 4.973 4.740 -0.000 0.000 0.262 203 N C -2.179 173.349 175.510 0.031 0.000 1.261 203 N CA -0.178 52.856 53.050 -0.026 0.000 0.809 203 N CB 1.654 40.085 38.487 -0.094 0.000 1.450 203 N HN 0.248 nan 8.380 nan 0.000 0.560 204 V N 1.987 121.943 119.914 0.070 0.000 2.823 204 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 204 V C -0.404 175.619 176.094 -0.119 0.000 1.072 204 V CA -0.747 61.558 62.300 0.009 0.000 0.937 204 V CB 2.301 34.153 31.823 0.048 0.000 1.013 204 V HN 0.295 nan 8.190 nan 0.000 0.430 205 V N 3.387 123.219 119.914 -0.137 0.000 2.444 205 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 205 V C 0.192 176.197 176.094 -0.149 0.000 1.022 205 V CA -0.474 61.736 62.300 -0.150 0.000 0.850 205 V CB 1.410 33.258 31.823 0.041 0.000 0.992 205 V HN 0.943 nan 8.190 nan 0.000 0.426 206 H N 3.167 122.229 119.070 -0.014 0.000 2.516 206 H HA 0.329 4.884 4.556 -0.000 0.000 0.284 206 H C -0.154 175.263 175.328 0.149 0.000 0.999 206 H CA 0.591 56.666 56.048 0.045 0.000 1.303 206 H CB 0.800 30.578 29.762 0.027 0.000 1.452 206 H HN 0.518 nan 8.280 nan 0.000 0.530 207 F N 0.162 120.139 119.950 0.044 0.000 2.641 207 F HA 0.436 4.963 4.527 -0.001 0.000 0.308 207 F C -1.155 174.667 175.800 0.037 0.000 1.105 207 F CA -0.562 57.468 58.000 0.050 0.000 0.964 207 F CB 2.428 41.474 39.000 0.077 0.000 1.294 207 F HN -0.234 nan 8.300 nan 0.000 0.442 208 T N 3.471 117.639 114.554 -0.643 0.000 3.172 208 T HA 0.643 4.992 4.350 -0.000 0.000 0.320 208 T C -1.487 172.953 174.700 -0.434 0.000 1.085 208 T CA 0.027 61.949 62.100 -0.296 0.000 1.052 208 T CB 0.874 69.687 68.868 -0.092 0.000 1.107 208 T HN 1.095 nan 8.240 nan 0.000 0.458 209 S N 2.699 118.352 115.700 -0.079 0.000 2.705 209 S HA 0.461 4.931 4.470 -0.000 0.000 0.280 209 S C 1.037 175.686 174.600 0.083 0.000 1.174 209 S CA -0.180 58.035 58.200 0.026 0.000 0.823 209 S CB 1.336 64.662 63.200 0.209 0.000 1.162 209 S HN 0.866 nan 8.310 nan 0.000 0.487 210 E N -0.099 120.141 120.200 0.066 0.000 2.268 210 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 210 E C 0.934 177.469 176.600 -0.108 0.000 0.995 210 E CA 1.129 57.500 56.400 -0.048 0.000 0.836 210 E CB -0.582 29.031 29.700 -0.145 0.000 0.763 210 E HN 0.741 nan 8.360 nan 0.000 0.491 211 Y N 1.827 122.162 120.300 0.059 0.000 2.448 211 Y HA 0.145 4.695 4.550 -0.001 0.000 0.289 211 Y C 0.867 176.782 175.900 0.025 0.000 1.114 211 Y CA 0.702 58.823 58.100 0.035 0.000 1.235 211 Y CB 0.468 38.955 38.460 0.045 0.000 1.045 211 Y HN 0.020 nan 8.280 nan 0.000 0.554 212 K N -1.328 119.200 120.400 0.212 0.000 2.607 212 K HA 0.653 4.973 4.320 -0.000 0.000 0.287 212 K C -1.430 175.274 176.600 0.173 0.000 0.996 212 K CA -0.825 55.518 56.287 0.093 0.000 0.876 212 K CB 2.111 34.614 32.500 0.004 0.000 1.496 212 K HN -0.201 nan 8.250 nan 0.000 0.415 213 T N -0.413 114.164 114.554 0.039 0.000 2.886 213 T HA 0.738 5.088 4.350 -0.000 0.000 0.330 213 T C -1.745 172.966 174.700 0.019 0.000 1.488 213 T CA -0.695 61.543 62.100 0.231 0.000 1.054 213 T CB 1.716 70.853 68.868 0.447 0.000 1.348 213 T HN 0.944 nan 8.240 nan 0.000 0.489 214 A N 0.495 123.137 122.820 -0.297 0.000 2.513 214 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 214 A C -0.239 176.559 177.584 -1.309 0.000 1.052 214 A CA -0.104 51.438 52.037 -0.824 0.000 0.714 214 A CB 1.624 20.597 19.000 -0.045 0.000 1.279 214 A HN 1.489 nan 8.150 nan 0.000 0.397 215 G N -0.408 107.094 108.800 -2.163 0.000 2.634 215 G HA2 0.555 4.515 3.960 -0.000 0.000 0.309 215 G HA3 0.555 4.515 3.960 -0.000 0.000 0.309 215 G C -2.145 172.313 174.900 -0.736 0.000 1.299 215 G CA -0.412 43.923 45.100 -1.274 0.000 0.798 215 G HN 1.449 nan 8.290 nan 0.000 0.490 216 Y N 0.355 120.449 120.300 -0.343 0.000 2.350 216 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 216 Y C -0.880 175.128 175.900 0.179 0.000 0.961 216 Y CA -1.027 57.090 58.100 0.029 0.000 1.100 216 Y CB 1.446 39.946 38.460 0.067 0.000 1.179 216 Y HN 0.422 nan 8.280 nan 0.000 0.454 217 L N 6.161 127.117 121.223 -0.445 0.000 2.341 217 L HA 0.536 4.875 4.340 -0.000 0.000 0.278 217 L C -0.770 175.666 176.870 -0.723 0.000 1.005 217 L CA -0.777 53.805 54.840 -0.430 0.000 0.818 217 L CB 1.944 43.985 42.059 -0.030 0.000 1.259 217 L HN 0.570 nan 8.230 nan 0.000 0.418 218 E N 3.035 122.911 120.200 -0.539 0.000 2.129 218 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 218 E C -1.341 175.142 176.600 -0.196 0.000 0.900 218 E CA -0.430 55.829 56.400 -0.235 0.000 0.755 218 E CB 1.854 31.574 29.700 0.034 0.000 1.117 218 E HN 0.368 nan 8.360 nan 0.000 0.410 219 Y N 0.765 121.081 120.300 0.027 0.000 2.593 219 Y HA 0.121 4.671 4.550 -0.000 0.000 0.330 219 Y C 1.744 177.701 175.900 0.096 0.000 1.223 219 Y CA -0.576 57.577 58.100 0.088 0.000 1.350 219 Y CB 0.734 39.266 38.460 0.119 0.000 1.499 219 Y HN 0.481 nan 8.280 nan 0.000 0.554 220 E N -0.332 120.042 120.200 0.290 0.000 2.150 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 220 E C 1.049 177.773 176.600 0.206 0.000 0.985 220 E CA 1.156 57.671 56.400 0.191 0.000 0.814 220 E CB 0.131 29.917 29.700 0.144 0.000 0.752 220 E HN 0.503 nan 8.360 nan 0.000 0.466 221 Q N -1.472 118.495 119.800 0.278 0.000 2.185 221 Q HA 0.321 4.661 4.340 -0.000 0.000 0.234 221 Q C -0.399 175.816 176.000 0.358 0.000 0.819 221 Q CA 0.068 56.073 55.803 0.336 0.000 0.961 221 Q CB 2.046 31.018 28.738 0.391 0.000 1.140 221 Q HN 0.053 nan 8.270 nan 0.000 0.492 222 A N 0.912 123.859 122.820 0.212 0.000 2.449 222 A HA 0.714 5.034 4.320 -0.000 0.000 0.302 222 A C -1.112 176.523 177.584 0.085 0.000 1.048 222 A CA -0.636 51.382 52.037 -0.031 0.000 0.708 222 A CB 1.508 20.083 19.000 -0.708 0.000 1.274 222 A HN 0.074 nan 8.150 nan 0.000 0.410 223 R N 1.516 122.057 120.500 0.067 0.000 2.215 223 R HA 0.587 4.927 4.340 -0.000 0.000 0.336 223 R C -1.588 174.764 176.300 0.086 0.000 0.996 223 R CA -0.128 56.054 56.100 0.137 0.000 0.847 223 R CB 1.012 31.463 30.300 0.252 0.000 1.127 223 R HN 0.479 nan 8.270 nan 0.000 0.465 224 V N 5.740 125.653 119.914 -0.001 0.000 2.378 224 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 224 V C -0.103 176.093 176.094 0.169 0.000 1.016 224 V CA -0.827 61.518 62.300 0.076 0.000 0.840 224 V CB 1.550 33.459 31.823 0.145 0.000 0.994 224 V HN 0.738 nan 8.190 nan 0.000 0.431 225 R N 5.342 126.004 120.500 0.270 0.000 2.346 225 R HA 0.568 4.908 4.340 -0.000 0.000 0.311 225 R C -0.875 175.686 176.300 0.435 0.000 0.983 225 R CA -0.426 55.879 56.100 0.342 0.000 0.880 225 R CB 1.802 32.265 30.300 0.272 0.000 1.100 225 R HN 0.868 nan 8.270 nan 0.000 0.453 226 W N 2.837 124.334 121.300 0.328 0.000 2.936 226 W HA 0.616 5.276 4.660 -0.000 0.000 0.338 226 W C -2.107 174.461 176.519 0.083 0.000 1.121 226 W CA -1.314 56.150 57.345 0.198 0.000 1.209 226 W CB 0.926 30.476 29.460 0.149 0.000 1.420 226 W HN 0.466 nan 8.180 nan 0.000 0.516 227 F N 3.724 123.676 119.950 0.005 0.000 2.653 227 F HA 0.572 5.099 4.527 -0.001 0.000 0.327 227 F C -1.616 174.198 175.800 0.023 0.000 1.195 227 F CA -0.790 57.081 58.000 -0.216 0.000 0.993 227 F CB 1.120 39.520 39.000 -0.999 0.000 1.259 227 F HN 0.268 nan 8.300 nan 0.000 0.478 228 L N 4.761 125.874 121.223 -0.183 0.000 2.362 228 L HA 0.823 5.163 4.340 -0.000 0.000 0.271 228 L C -0.405 176.312 176.870 -0.255 0.000 1.002 228 L CA -0.899 53.897 54.840 -0.074 0.000 0.818 228 L CB 2.001 44.115 42.059 0.092 0.000 1.298 228 L HN 0.567 nan 8.230 nan 0.000 0.420 229 S N 0.450 116.096 115.700 -0.091 0.000 2.537 229 S HA 0.461 4.930 4.470 -0.000 0.000 0.271 229 S C -0.138 174.434 174.600 -0.047 0.000 1.148 229 S CA -0.502 57.668 58.200 -0.050 0.000 0.868 229 S CB 2.031 65.264 63.200 0.055 0.000 1.115 229 S HN 0.506 nan 8.310 nan 0.000 0.461 230 V N 0.190 120.071 119.914 -0.055 0.000 3.376 230 V HA 0.492 4.612 4.120 -0.000 0.000 0.313 230 V C 0.101 176.175 176.094 -0.033 0.000 1.393 230 V CA -0.036 62.163 62.300 -0.168 0.000 1.125 230 V CB 0.114 31.649 31.823 -0.479 0.000 1.037 230 V HN 0.698 nan 8.190 nan 0.000 0.440 231 D N 1.387 121.838 120.400 0.085 0.000 2.347 231 D HA 0.574 5.213 4.640 -0.000 0.000 0.235 231 D C 1.263 177.591 176.300 0.047 0.000 1.149 231 D CA 0.489 54.549 54.000 0.100 0.000 0.850 231 D CB 1.944 42.787 40.800 0.072 0.000 1.061 231 D HN 0.223 nan 8.370 nan 0.000 0.487 232 A N 4.671 127.504 122.820 0.022 0.000 2.024 232 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 232 A C 1.771 179.362 177.584 0.011 0.000 1.164 232 A CA 1.024 53.070 52.037 0.015 0.000 0.643 232 A CB -0.260 18.744 19.000 0.008 0.000 0.806 232 A HN 0.610 nan 8.150 nan 0.000 0.451 233 N N 0.545 119.242 118.700 -0.005 0.000 2.459 233 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 233 N C 0.404 175.904 175.510 -0.017 0.000 1.046 233 N CA 1.072 54.106 53.050 -0.027 0.000 0.904 233 N CB -0.267 38.187 38.487 -0.056 0.000 0.964 233 N HN 0.430 nan 8.380 nan 0.000 0.444 234 D N 0.655 121.083 120.400 0.045 0.000 2.371 234 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 234 D C 0.546 176.913 176.300 0.111 0.000 0.986 234 D CA 0.095 54.159 54.000 0.106 0.000 0.899 234 D CB 0.183 41.174 40.800 0.318 0.000 0.902 234 D HN 0.248 nan 8.370 nan 0.000 0.530 235 L N 2.129 123.391 121.223 0.065 0.000 2.499 235 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 235 L C -1.932 174.894 176.870 -0.074 0.000 1.195 235 L CA -1.377 53.485 54.840 0.035 0.000 0.882 235 L CB -0.032 42.027 42.059 0.000 0.000 1.133 235 L HN -0.257 nan 8.230 nan 0.000 0.483 236 P HA -0.033 nan 4.420 nan 0.000 0.267 236 P C 0.387 177.573 177.300 -0.190 0.000 1.200 236 P CA -0.163 62.800 63.100 -0.229 0.000 0.772 236 P CB 0.465 31.966 31.700 -0.331 0.000 0.855 237 E N 1.256 121.355 120.200 -0.167 0.000 2.169 237 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 237 E C 1.721 178.253 176.600 -0.112 0.000 1.016 237 E CA 1.950 58.277 56.400 -0.123 0.000 0.817 237 E CB -0.864 28.770 29.700 -0.110 0.000 0.736 237 E HN 0.527 nan 8.360 nan 0.000 0.462 238 S N -0.260 115.359 115.700 -0.135 0.000 2.555 238 S HA -0.024 4.445 4.470 -0.000 0.000 0.230 238 S C 1.643 176.176 174.600 -0.113 0.000 0.978 238 S CA 0.781 58.914 58.200 -0.112 0.000 0.934 238 S CB 0.227 63.360 63.200 -0.112 0.000 0.766 238 S HN 0.070 nan 8.310 nan 0.000 0.533 239 V N 0.036 119.866 119.914 -0.140 0.000 3.539 239 V HA 0.263 4.382 4.120 -0.000 0.000 0.262 239 V C 0.621 176.679 176.094 -0.060 0.000 1.381 239 V CA -0.307 61.928 62.300 -0.109 0.000 1.060 239 V CB -0.064 31.652 31.823 -0.178 0.000 0.842 239 V HN 0.247 nan 8.190 nan 0.000 0.445 240 K N 1.411 121.771 120.400 -0.067 0.000 2.550 240 K HA 0.242 4.561 4.320 -0.000 0.000 0.280 240 K C 1.322 177.905 176.600 -0.027 0.000 0.987 240 K CA 1.165 57.427 56.287 -0.041 0.000 1.048 240 K CB 0.110 32.581 32.500 -0.049 0.000 0.879 240 K HN 0.501 nan 8.250 nan 0.000 0.491 241 G N 2.399 111.191 108.800 -0.014 0.000 2.199 241 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 241 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 241 G C 0.657 175.557 174.900 0.000 0.000 0.982 241 G CA 0.707 45.803 45.100 -0.007 0.000 0.632 241 G HN 0.645 nan 8.290 nan 0.000 0.529 242 K N -0.784 119.618 120.400 0.002 0.000 2.378 242 K HA 0.302 4.621 4.320 -0.000 0.000 0.222 242 K C 0.524 177.138 176.600 0.024 0.000 1.178 242 K CA 0.022 56.316 56.287 0.012 0.000 0.827 242 K CB 0.393 32.898 32.500 0.009 0.000 1.412 242 K HN 0.092 nan 8.250 nan 0.000 0.443 243 K N 2.042 122.460 120.400 0.030 0.000 2.221 243 K HA 0.239 4.559 4.320 -0.000 0.000 0.258 243 K C -2.149 174.477 176.600 0.043 0.000 0.944 243 K CA -1.782 54.533 56.287 0.047 0.000 0.823 243 K CB 1.843 34.385 32.500 0.070 0.000 1.113 243 K HN -0.036 nan 8.250 nan 0.000 0.431 244 P HA -0.038 nan 4.420 nan 0.000 0.225 244 P C -0.080 177.235 177.300 0.025 0.000 1.156 244 P CA 0.636 63.756 63.100 0.033 0.000 0.787 244 P CB 0.363 32.084 31.700 0.035 0.000 0.802 245 T N 0.210 114.787 114.554 0.039 0.000 2.807 245 T HA 0.297 4.647 4.350 -0.000 0.000 0.279 245 T C -1.282 173.482 174.700 0.107 0.000 0.993 245 T CA -0.280 61.825 62.100 0.010 0.000 0.970 245 T CB 1.256 70.114 68.868 -0.017 0.000 0.950 245 T HN -0.055 nan 8.240 nan 0.000 0.441 246 Y N 3.650 123.911 120.300 -0.065 0.000 2.478 246 Y HA 0.508 5.058 4.550 -0.001 0.000 0.329 246 Y C 0.233 176.127 175.900 -0.011 0.000 0.967 246 Y CA -1.126 56.970 58.100 -0.007 0.000 1.255 246 Y CB 0.394 38.876 38.460 0.036 0.000 1.103 246 Y HN 0.488 nan 8.280 nan 0.000 0.497 247 R N 4.421 124.809 120.500 -0.187 0.000 2.265 247 R HA 0.430 4.769 4.340 -0.000 0.000 0.328 247 R C -1.412 174.661 176.300 -0.378 0.000 0.969 247 R CA -0.323 55.661 56.100 -0.193 0.000 0.832 247 R CB 1.224 31.608 30.300 0.140 0.000 1.139 247 R HN 0.555 nan 8.270 nan 0.000 0.457 248 S N 6.467 121.864 115.700 -0.505 0.000 2.774 248 S HA 0.443 4.912 4.470 -0.000 0.000 0.297 248 S C -0.778 173.704 174.600 -0.197 0.000 1.143 248 S CA -0.752 57.233 58.200 -0.358 0.000 1.090 248 S CB 0.437 63.347 63.200 -0.482 0.000 1.019 248 S HN 0.614 nan 8.310 nan 0.000 0.482 249 I N 4.573 125.080 120.570 -0.105 0.000 2.382 249 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 249 I C 0.257 176.368 176.117 -0.009 0.000 1.007 249 I CA -0.636 60.629 61.300 -0.058 0.000 1.142 249 I CB 1.834 39.808 38.000 -0.044 0.000 1.289 249 I HN 0.592 nan 8.210 nan 0.000 0.453 250 T N 2.813 117.368 114.554 0.000 0.000 2.824 250 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 250 T C -0.318 174.404 174.700 0.037 0.000 0.995 250 T CA -0.744 61.372 62.100 0.026 0.000 1.009 250 T CB 1.783 70.667 68.868 0.026 0.000 0.955 250 T HN 0.224 nan 8.240 nan 0.000 0.452 251 V N 4.413 124.367 119.914 0.068 0.000 2.294 251 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 251 V C 0.450 176.621 176.094 0.128 0.000 1.027 251 V CA -0.991 61.373 62.300 0.106 0.000 0.823 251 V CB -0.126 31.792 31.823 0.158 0.000 1.030 251 V HN 1.061 nan 8.190 nan 0.000 0.457 252 N N 3.869 122.631 118.700 0.103 0.000 2.857 252 N HA -0.231 4.509 4.740 -0.000 0.000 0.242 252 N C 1.092 176.637 175.510 0.057 0.000 0.983 252 N CA 1.799 54.896 53.050 0.079 0.000 0.934 252 N CB -1.134 37.407 38.487 0.090 0.000 1.115 252 N HN 1.394 nan 8.380 nan 0.000 0.593 253 G N -0.614 108.220 108.800 0.056 0.000 2.425 253 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.177 253 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.177 253 G C -0.461 174.469 174.900 0.051 0.000 0.999 253 G CA -0.025 45.103 45.100 0.046 0.000 0.723 253 G HN 0.320 nan 8.290 nan 0.000 0.491 254 E N 1.164 121.401 120.200 0.061 0.000 2.070 254 E HA 0.320 4.669 4.350 -0.000 0.000 0.261 254 E C -0.433 176.201 176.600 0.058 0.000 0.926 254 E CA -0.543 55.895 56.400 0.062 0.000 0.760 254 E CB 0.938 30.682 29.700 0.072 0.000 1.133 254 E HN 0.280 nan 8.360 nan 0.000 0.420 255 E N 3.599 123.831 120.200 0.053 0.000 2.562 255 E HA -0.083 4.267 4.350 -0.000 0.000 0.241 255 E C 0.207 176.837 176.600 0.051 0.000 1.136 255 E CA 0.327 56.756 56.400 0.048 0.000 0.952 255 E CB 0.066 29.800 29.700 0.057 0.000 0.975 255 E HN 0.442 nan 8.360 nan 0.000 0.494 265 L N 0.751 122.002 121.223 0.047 0.000 2.201 265 L HA -0.105 4.234 4.340 -0.000 0.000 0.212 265 L C 2.278 179.150 176.870 0.003 0.000 1.105 265 L CA 1.303 56.170 54.840 0.044 0.000 0.775 265 L CB -0.367 41.746 42.059 0.090 0.000 0.913 265 L HN 0.212 nan 8.230 nan 0.000 0.440 266 H N -1.170 117.866 119.070 -0.058 0.000 2.363 266 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 266 H C 2.331 177.596 175.328 -0.105 0.000 1.074 266 H CA 1.821 57.814 56.048 -0.091 0.000 1.354 266 H CB -0.027 29.603 29.762 -0.219 0.000 1.397 266 H HN 0.121 nan 8.280 nan 0.000 0.516 267 T N -0.620 113.908 114.554 -0.043 0.000 2.746 267 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 267 T C 1.997 176.643 174.700 -0.090 0.000 1.039 267 T CA 1.802 63.831 62.100 -0.118 0.000 1.142 267 T CB -0.426 68.362 68.868 -0.133 0.000 0.866 267 T HN 0.434 nan 8.240 nan 0.000 0.444 268 T N 1.937 116.422 114.554 -0.115 0.000 2.665 268 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 268 T C 2.392 176.873 174.700 -0.364 0.000 1.035 268 T CA 1.573 63.541 62.100 -0.221 0.000 1.151 268 T CB -0.552 68.187 68.868 -0.216 0.000 0.862 268 T HN 0.290 nan 8.240 nan 0.000 0.438 269 S N 0.128 115.667 115.700 -0.268 0.000 2.374 269 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 269 S C 1.776 176.280 174.600 -0.162 0.000 1.037 269 S CA 1.252 59.322 58.200 -0.217 0.000 1.024 269 S CB -0.509 62.673 63.200 -0.030 0.000 0.861 269 S HN 0.582 nan 8.310 nan 0.000 0.456 270 Y N 1.570 121.731 120.300 -0.231 0.000 2.200 270 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 270 Y C 2.536 178.305 175.900 -0.218 0.000 1.137 270 Y CA 1.119 59.092 58.100 -0.211 0.000 1.163 270 Y CB -0.151 38.180 38.460 -0.215 0.000 0.988 270 Y HN 0.310 nan 8.280 nan 0.000 0.518 271 E N 0.009 120.167 120.200 -0.070 0.000 2.049 271 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 271 E C 2.075 178.577 176.600 -0.164 0.000 1.007 271 E CA 1.455 57.787 56.400 -0.112 0.000 0.809 271 E CB -0.062 29.561 29.700 -0.128 0.000 0.749 271 E HN 0.429 nan 8.360 nan 0.000 0.450 272 E N 0.534 120.585 120.200 -0.248 0.000 2.051 272 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 272 E C 2.242 178.671 176.600 -0.285 0.000 0.991 272 E CA 0.813 57.057 56.400 -0.259 0.000 0.799 272 E CB -0.281 29.226 29.700 -0.323 0.000 0.748 272 E HN 0.342 nan 8.360 nan 0.000 0.449 273 I N 0.956 121.315 120.570 -0.351 0.000 2.151 273 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 273 I C 2.482 178.401 176.117 -0.330 0.000 1.080 273 I CA 1.065 62.080 61.300 -0.476 0.000 1.339 273 I CB -0.291 37.380 38.000 -0.548 0.000 1.039 273 I HN 0.037 nan 8.210 nan 0.000 0.409 274 L N 0.235 121.334 121.223 -0.207 0.000 2.201 274 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 274 L C 2.419 179.260 176.870 -0.048 0.000 1.105 274 L CA 1.009 55.806 54.840 -0.072 0.000 0.775 274 L CB -0.492 41.555 42.059 -0.021 0.000 0.913 274 L HN 0.228 nan 8.230 nan 0.000 0.440 275 A N -0.663 122.104 122.820 -0.089 0.000 2.238 275 A HA 0.329 4.649 4.320 -0.000 0.000 0.208 275 A C 1.673 179.216 177.584 -0.069 0.000 1.177 275 A CA 0.670 52.668 52.037 -0.065 0.000 0.804 275 A CB -0.425 18.532 19.000 -0.070 0.000 0.823 275 A HN 0.497 nan 8.150 nan 0.000 0.482 276 G N -0.702 108.035 108.800 -0.105 0.000 2.141 276 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 276 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 276 G C 0.550 175.389 174.900 -0.101 0.000 0.982 276 G CA 0.294 45.342 45.100 -0.087 0.000 0.662 276 G HN 0.523 nan 8.290 nan 0.000 0.527 277 R N 0.454 120.856 120.500 -0.163 0.000 2.696 277 R HA 0.386 4.725 4.340 -0.000 0.000 0.355 277 R C 1.376 177.505 176.300 -0.284 0.000 1.138 277 R CA 0.132 56.142 56.100 -0.149 0.000 1.059 277 R CB 0.607 30.844 30.300 -0.105 0.000 1.380 277 R HN 0.346 nan 8.270 nan 0.000 0.578 278 G N 0.174 108.744 108.800 -0.383 0.000 2.594 278 G HA2 0.047 4.006 3.960 -0.000 0.000 0.243 278 G HA3 0.047 4.006 3.960 -0.000 0.000 0.243 278 G C -0.694 174.175 174.900 -0.051 0.000 1.229 278 G CA -0.269 44.556 45.100 -0.459 0.000 0.843 278 G HN 0.136 nan 8.290 nan 0.000 0.578 279 Y N 0.324 120.755 120.300 0.219 0.000 2.350 279 Y HA 0.497 5.047 4.550 -0.001 0.000 0.340 279 Y C 1.056 177.100 175.900 0.238 0.000 1.006 279 Y CA -0.309 57.902 58.100 0.185 0.000 1.166 279 Y CB 1.197 39.694 38.460 0.061 0.000 1.168 279 Y HN 0.640 nan 8.280 nan 0.000 0.502 280 G N 2.076 111.055 108.800 0.298 0.000 2.828 280 G HA2 0.361 4.321 3.960 -0.000 0.000 0.244 280 G HA3 0.361 4.321 3.960 -0.000 0.000 0.244 280 G C 0.893 175.822 174.900 0.048 0.000 1.365 280 G CA -0.803 44.339 45.100 0.069 0.000 1.041 280 G HN 0.666 nan 8.290 nan 0.000 0.560 281 I N 0.153 120.713 120.570 -0.016 0.000 2.163 281 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 281 I C 2.198 178.329 176.117 0.023 0.000 1.085 281 I CA 1.343 62.642 61.300 -0.002 0.000 1.347 281 I CB -0.072 37.913 38.000 -0.024 0.000 1.044 281 I HN 0.307 nan 8.210 nan 0.000 0.408 282 D N 0.849 121.269 120.400 0.034 0.000 2.149 282 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 282 D C 1.758 178.097 176.300 0.065 0.000 0.990 282 D CA 1.318 55.348 54.000 0.049 0.000 0.839 282 D CB -0.419 40.417 40.800 0.059 0.000 0.948 282 D HN 0.407 nan 8.370 nan 0.000 0.460 283 D N 0.246 120.696 120.400 0.084 0.000 2.183 283 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 283 D C 1.811 178.123 176.300 0.019 0.000 0.969 283 D CA 0.882 54.928 54.000 0.077 0.000 0.842 283 D CB 0.040 40.918 40.800 0.130 0.000 0.957 283 D HN 0.158 nan 8.370 nan 0.000 0.484 284 A N 0.958 123.794 122.820 0.026 0.000 2.169 284 A HA -0.041 4.279 4.320 -0.000 0.000 0.212 284 A C 2.090 179.677 177.584 0.006 0.000 1.153 284 A CA 0.261 52.304 52.037 0.010 0.000 0.756 284 A CB -0.279 18.738 19.000 0.030 0.000 0.813 284 A HN 0.039 nan 8.150 nan 0.000 0.471 285 R N -0.556 119.949 120.500 0.008 0.000 2.091 285 R HA -0.243 4.096 4.340 -0.000 0.000 0.238 285 R C 2.029 178.314 176.300 -0.025 0.000 1.136 285 R CA 2.138 58.236 56.100 -0.003 0.000 0.959 285 R CB -0.516 29.788 30.300 0.007 0.000 0.856 285 R HN 0.768 nan 8.270 nan 0.000 0.437 286 H N -0.050 118.923 119.070 -0.162 0.000 2.353 286 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 286 H C 2.410 177.639 175.328 -0.165 0.000 1.090 286 H CA 2.285 58.193 56.048 -0.233 0.000 1.327 286 H CB -0.306 29.100 29.762 -0.594 0.000 1.383 286 H HN 0.515 nan 8.280 nan 0.000 0.508 287 C N -0.633 118.697 119.300 0.050 0.000 2.435 287 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 287 C C 2.587 177.555 174.990 -0.037 0.000 1.321 287 C CA 0.369 59.424 59.018 0.063 0.000 1.752 287 C CB -1.068 26.750 27.740 0.131 0.000 1.959 287 C HN 0.440 nan 8.230 nan 0.000 0.500 288 V N 1.161 121.049 119.914 -0.044 0.000 2.358 288 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 288 V C 2.858 178.882 176.094 -0.116 0.000 1.047 288 V CA 2.524 64.789 62.300 -0.058 0.000 1.035 288 V CB -0.931 30.871 31.823 -0.035 0.000 0.658 288 V HN 0.599 nan 8.190 nan 0.000 0.452 289 E N -0.080 120.028 120.200 -0.153 0.000 2.085 289 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 289 E C 2.283 178.732 176.600 -0.252 0.000 0.994 289 E CA 1.946 58.228 56.400 -0.195 0.000 0.801 289 E CB -0.181 29.386 29.700 -0.222 0.000 0.743 289 E HN 0.607 nan 8.360 nan 0.000 0.453 290 T N -0.005 114.349 114.554 -0.333 0.000 2.708 290 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 290 T C 1.979 176.458 174.700 -0.369 0.000 1.037 290 T CA 1.649 63.516 62.100 -0.387 0.000 1.146 290 T CB -0.239 68.377 68.868 -0.419 0.000 0.865 290 T HN 0.262 nan 8.240 nan 0.000 0.435 291 V N 0.826 120.564 119.914 -0.294 0.000 2.719 291 V HA 0.012 4.131 4.120 -0.000 0.000 0.252 291 V C 2.104 178.111 176.094 -0.145 0.000 1.065 291 V CA 1.795 63.953 62.300 -0.237 0.000 1.086 291 V CB -0.978 30.796 31.823 -0.081 0.000 0.700 291 V HN 0.317 nan 8.190 nan 0.000 0.467 292 N N 1.409 120.026 118.700 -0.138 0.000 2.120 292 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 292 N C 1.762 177.211 175.510 -0.101 0.000 1.024 292 N CA 2.347 55.329 53.050 -0.114 0.000 0.852 292 N CB -0.546 37.869 38.487 -0.120 0.000 1.003 292 N HN 0.539 nan 8.380 nan 0.000 0.424 293 T N 0.520 114.999 114.554 -0.124 0.000 2.746 293 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 293 T C 1.893 176.548 174.700 -0.074 0.000 1.039 293 T CA 1.210 63.250 62.100 -0.100 0.000 1.142 293 T CB -0.245 68.549 68.868 -0.124 0.000 0.866 293 T HN 0.222 nan 8.240 nan 0.000 0.444 294 I N 0.586 121.096 120.570 -0.101 0.000 2.179 294 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 294 I C 2.844 178.964 176.117 0.006 0.000 1.088 294 I CA 1.212 62.489 61.300 -0.038 0.000 1.357 294 I CB -0.376 37.559 38.000 -0.107 0.000 1.051 294 I HN 0.122 nan 8.210 nan 0.000 0.409 295 R N 0.958 121.451 120.500 -0.012 0.000 2.103 295 R HA -0.212 4.127 4.340 -0.000 0.000 0.242 295 R C 2.215 178.523 176.300 0.012 0.000 1.142 295 R CA 2.218 58.329 56.100 0.018 0.000 0.960 295 R CB -0.123 30.188 30.300 0.018 0.000 0.858 295 R HN 0.484 nan 8.270 nan 0.000 0.439 296 S N -1.097 114.599 115.700 -0.007 0.000 2.540 296 S HA 0.323 4.793 4.470 -0.000 0.000 0.218 296 S C 0.530 175.126 174.600 -0.007 0.000 0.977 296 S CA -0.128 58.067 58.200 -0.008 0.000 0.918 296 S CB 0.595 63.784 63.200 -0.020 0.000 0.806 296 S HN 0.383 nan 8.310 nan 0.000 0.496 297 A N 1.609 124.428 122.820 -0.003 0.000 2.425 297 A HA 0.558 4.878 4.320 -0.000 0.000 0.242 297 A C 0.130 177.717 177.584 0.005 0.000 1.077 297 A CA -0.321 51.717 52.037 0.001 0.000 0.781 297 A CB 0.323 19.328 19.000 0.010 0.000 1.020 297 A HN 0.522 nan 8.150 nan 0.000 0.494 298 V N 3.933 123.850 119.914 0.006 0.000 2.465 298 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 298 V C 0.301 176.405 176.094 0.017 0.000 1.045 298 V CA -0.562 61.742 62.300 0.007 0.000 0.938 298 V CB 0.727 32.554 31.823 0.007 0.000 0.986 298 V HN 0.674 nan 8.190 nan 0.000 0.467 299 I N 6.788 127.366 120.570 0.014 0.000 2.813 299 I HA 0.263 4.432 4.170 -0.000 0.000 0.287 299 I C -0.129 176.024 176.117 0.061 0.000 1.196 299 I CA 0.432 61.753 61.300 0.035 0.000 1.421 299 I CB 1.162 39.172 38.000 0.015 0.000 1.365 299 I HN 0.592 nan 8.210 nan 0.000 0.591 300 V N 3.785 123.766 119.914 0.111 0.000 2.777 300 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 300 V C -2.775 173.423 176.094 0.173 0.000 1.112 300 V CA -2.243 60.128 62.300 0.118 0.000 0.917 300 V CB 1.495 33.377 31.823 0.099 0.000 1.018 300 V HN 0.476 nan 8.190 nan 0.000 0.426 301 P HA 0.287 nan 4.420 nan 0.000 0.262 301 P C 0.402 177.683 177.300 -0.031 0.000 1.182 301 P CA 0.858 63.973 63.100 0.024 0.000 0.761 301 P CB 0.448 32.152 31.700 0.007 0.000 0.795 302 A N 3.432 126.099 122.820 -0.255 0.000 2.409 302 A HA 0.518 4.838 4.320 -0.000 0.000 0.246 302 A C 0.483 177.964 177.584 -0.170 0.000 1.099 302 A CA 0.671 52.461 52.037 -0.412 0.000 0.789 302 A CB -0.211 18.283 19.000 -0.844 0.000 1.053 302 A HN 0.677 nan 8.150 nan 0.000 0.503 303 S N -1.565 114.051 115.700 -0.140 0.000 2.595 303 S HA 0.518 4.988 4.470 -0.000 0.000 0.270 303 S C -0.560 173.967 174.600 -0.122 0.000 1.145 303 S CA 0.095 58.234 58.200 -0.102 0.000 0.825 303 S CB 1.296 64.460 63.200 -0.061 0.000 1.107 303 S HN 0.965 nan 8.310 nan 0.000 0.461 304 D N 0.657 120.998 120.400 -0.100 0.000 3.076 304 D HA -0.186 4.454 4.640 -0.000 0.000 0.218 304 D C 0.115 176.347 176.300 -0.113 0.000 1.156 304 D CA 1.399 55.336 54.000 -0.105 0.000 0.921 304 D CB -1.155 39.564 40.800 -0.135 0.000 1.113 304 D HN 1.017 nan 8.370 nan 0.000 0.418 305 N N -0.190 118.447 118.700 -0.106 0.000 2.738 305 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 305 N C 0.495 175.941 175.510 -0.107 0.000 1.047 305 N CA 1.553 54.547 53.050 -0.093 0.000 0.707 305 N CB -0.547 37.903 38.487 -0.062 0.000 0.937 305 N HN 0.542 nan 8.380 nan 0.000 0.545 306 E N -1.355 118.750 120.200 -0.158 0.000 2.340 306 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 306 E C 1.213 177.864 176.600 0.086 0.000 0.996 306 E CA 0.536 56.830 56.400 -0.176 0.000 0.869 306 E CB 0.240 29.689 29.700 -0.419 0.000 0.835 306 E HN 0.460 nan 8.360 nan 0.000 0.493 307 G N 1.118 109.875 108.800 -0.073 0.000 2.358 307 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.273 307 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.273 307 G C -0.340 174.608 174.900 0.080 0.000 1.215 307 G CA -0.266 44.793 45.100 -0.068 0.000 0.910 307 G HN 0.183 nan 8.290 nan 0.000 0.467 308 H N 3.537 122.666 119.070 0.100 0.000 3.163 308 H HA -0.074 4.481 4.556 -0.000 0.000 0.321 308 H C -1.242 174.114 175.328 0.046 0.000 1.006 308 H CA -0.329 55.761 56.048 0.069 0.000 1.344 308 H CB 1.327 31.145 29.762 0.093 0.000 1.272 308 H HN 0.231 nan 8.280 nan 0.000 0.594 309 P HA -0.146 nan 4.420 nan 0.000 0.216 309 P C 1.328 178.756 177.300 0.213 0.000 1.150 309 P CA 1.388 64.495 63.100 0.013 0.000 0.837 309 P CB -0.108 31.573 31.700 -0.030 0.000 0.786 310 F N -1.266 118.711 119.950 0.045 0.000 2.546 310 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 310 F C 1.425 177.084 175.800 -0.235 0.000 1.120 310 F CA -0.360 57.482 58.000 -0.265 0.000 1.456 310 F CB -0.243 38.197 39.000 -0.933 0.000 1.088 310 F HN -0.237 nan 8.300 nan 0.000 0.572 311 V N 0.000 119.990 119.914 0.127 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.339 62.300 0.065 0.000 1.235 311 V CB 0.000 31.888 31.823 0.109 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556