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 2dcn_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 3 K N 1.310 121.677 120.400 -0.056 0.000 2.293 3 K HA 0.582 4.901 4.320 -0.001 0.000 0.267 3 K C -1.143 175.288 176.600 -0.282 0.000 1.010 3 K CA -0.640 55.600 56.287 -0.079 0.000 0.875 3 K CB 1.034 33.479 32.500 -0.091 0.000 1.106 3 K HN 0.698 nan 8.250 nan 0.000 0.450 4 L N 6.078 126.989 121.223 -0.521 0.000 2.312 4 L HA 0.463 4.803 4.340 -0.001 0.000 0.281 4 L C -1.065 175.567 176.870 -0.397 0.000 1.070 4 L CA 0.024 54.425 54.840 -0.730 0.000 0.805 4 L CB 0.827 41.954 42.059 -1.553 0.000 1.174 4 L HN 0.587 nan 8.230 nan 0.000 0.434 5 I N 4.320 124.710 120.570 -0.301 0.000 2.418 5 I HA 0.376 4.546 4.170 -0.001 0.000 0.287 5 I C -0.116 175.935 176.117 -0.109 0.000 1.008 5 I CA -0.459 60.718 61.300 -0.205 0.000 1.104 5 I CB 1.917 39.723 38.000 -0.323 0.000 1.264 5 I HN 0.722 nan 8.210 nan 0.000 0.438 6 T N 4.929 119.454 114.554 -0.048 0.000 2.945 6 T HA 0.695 5.045 4.350 -0.001 0.000 0.286 6 T C -0.577 174.127 174.700 0.006 0.000 1.025 6 T CA -0.853 61.250 62.100 0.006 0.000 1.039 6 T CB 1.833 70.718 68.868 0.028 0.000 1.068 6 T HN 0.206 nan 8.240 nan 0.000 0.497 7 L N 1.774 122.983 121.223 -0.023 0.000 2.376 7 L HA 0.807 5.147 4.340 -0.001 0.000 0.275 7 L C 0.476 177.305 176.870 -0.069 0.000 0.987 7 L CA -0.235 54.582 54.840 -0.039 0.000 0.828 7 L CB 1.005 43.020 42.059 -0.074 0.000 1.249 7 L HN 1.220 nan 8.230 nan 0.000 0.409 8 G N 2.416 111.186 108.800 -0.049 0.000 2.428 8 G HA2 0.272 4.231 3.960 -0.001 0.000 0.304 8 G HA3 0.272 4.231 3.960 -0.001 0.000 0.304 8 G C -1.774 173.094 174.900 -0.053 0.000 1.303 8 G CA -0.482 44.576 45.100 -0.070 0.000 0.825 8 G HN 0.447 nan 8.290 nan 0.000 0.484 9 E N 0.041 120.199 120.200 -0.070 0.000 2.113 9 E HA 0.517 4.867 4.350 -0.001 0.000 0.273 9 E C -0.251 176.333 176.600 -0.028 0.000 0.924 9 E CA -0.661 55.707 56.400 -0.054 0.000 0.764 9 E CB 0.846 30.495 29.700 -0.085 0.000 1.104 9 E HN 0.363 nan 8.360 nan 0.000 0.406 10 I N 5.275 125.848 120.570 0.004 0.000 2.556 10 I HA 0.107 4.277 4.170 -0.001 0.000 0.284 10 I C -0.113 176.026 176.117 0.037 0.000 1.114 10 I CA 0.055 61.373 61.300 0.030 0.000 1.418 10 I CB 0.381 38.408 38.000 0.045 0.000 1.394 10 I HN 0.432 nan 8.210 nan 0.000 0.552 11 L N 6.326 127.590 121.223 0.068 0.000 2.354 11 L HA 0.529 4.869 4.340 -0.001 0.000 0.269 11 L C -0.559 176.360 176.870 0.082 0.000 1.005 11 L CA -0.992 53.927 54.840 0.132 0.000 0.819 11 L CB 1.956 44.158 42.059 0.238 0.000 1.311 11 L HN 0.348 nan 8.230 nan 0.000 0.423 12 I N 1.839 122.377 120.570 -0.052 0.000 2.342 12 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 12 I C 0.270 176.033 176.117 -0.590 0.000 1.010 12 I CA -0.052 61.014 61.300 -0.389 0.000 1.308 12 I CB 1.159 38.753 38.000 -0.676 0.000 1.400 12 I HN 0.682 nan 8.210 nan 0.000 0.488 13 E N 6.229 125.950 120.200 -0.799 0.000 2.174 13 E HA 0.349 4.699 4.350 -0.001 0.000 0.282 13 E C -1.549 174.324 176.600 -1.211 0.000 0.992 13 E CA -0.465 55.254 56.400 -1.136 0.000 0.803 13 E CB 0.802 30.047 29.700 -0.757 0.000 1.090 13 E HN 0.312 nan 8.360 nan 0.000 0.396 14 F N 3.779 123.213 119.950 -0.859 0.000 2.311 14 F HA 0.272 4.798 4.527 -0.002 0.000 0.371 14 F C 0.303 176.032 175.800 -0.119 0.000 1.083 14 F CA -0.719 56.957 58.000 -0.540 0.000 1.113 14 F CB 0.867 39.307 39.000 -0.933 0.000 1.349 14 F HN 0.417 nan 8.300 nan 0.000 0.470 15 N N 1.981 120.745 118.700 0.107 0.000 2.419 15 N HA 0.540 5.280 4.740 -0.001 0.000 0.264 15 N C -0.273 175.367 175.510 0.216 0.000 1.031 15 N CA -0.415 52.727 53.050 0.153 0.000 0.951 15 N CB 0.764 39.316 38.487 0.107 0.000 1.101 15 N HN 0.686 nan 8.380 nan 0.000 0.488 16 A N 3.704 126.623 122.820 0.165 0.000 2.546 16 A HA 0.025 4.345 4.320 -0.001 0.000 0.243 16 A C 1.173 178.648 177.584 -0.182 0.000 1.063 16 A CA 0.067 51.950 52.037 -0.257 0.000 0.757 16 A CB 0.001 18.908 19.000 -0.155 0.000 0.991 16 A HN 0.909 nan 8.150 nan 0.000 0.503 17 L N 1.895 122.973 121.223 -0.242 0.000 2.478 17 L HA 0.007 4.347 4.340 -0.001 0.000 0.223 17 L C 0.775 177.600 176.870 -0.075 0.000 1.140 17 L CA 0.928 55.709 54.840 -0.099 0.000 0.842 17 L CB -0.181 41.848 42.059 -0.050 0.000 0.953 17 L HN 0.851 nan 8.230 nan 0.000 0.452 18 S N -2.233 113.404 115.700 -0.105 0.000 2.548 18 S HA 0.626 5.095 4.470 -0.001 0.000 0.286 18 S C -2.677 171.892 174.600 -0.050 0.000 1.098 18 S CA -1.568 56.601 58.200 -0.052 0.000 0.930 18 S CB 1.670 64.851 63.200 -0.032 0.000 1.070 18 S HN -0.242 nan 8.310 nan 0.000 0.480 19 P HA 0.568 nan 4.420 nan 0.000 0.272 19 P C 0.633 177.945 177.300 0.021 0.000 1.254 19 P CA 0.706 63.825 63.100 0.032 0.000 0.795 19 P CB -0.106 31.686 31.700 0.154 0.000 1.022 20 G N -0.742 108.087 108.800 0.049 0.000 2.541 20 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.686 20 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.686 20 G C -3.117 171.654 174.900 -0.214 0.000 1.286 20 G CA -0.957 44.074 45.100 -0.116 0.000 0.894 20 G HN 0.514 nan 8.290 nan 0.000 0.575 21 P HA 0.207 nan 4.420 nan 0.000 0.267 21 P C 1.567 178.782 177.300 -0.141 0.000 1.205 21 P CA -0.152 62.750 63.100 -0.330 0.000 0.765 21 P CB 0.580 32.014 31.700 -0.443 0.000 0.828 22 L N 3.078 124.274 121.223 -0.045 0.000 2.189 22 L HA -0.217 4.122 4.340 -0.001 0.000 0.214 22 L C 2.700 179.536 176.870 -0.058 0.000 1.097 22 L CA 1.722 56.575 54.840 0.021 0.000 0.764 22 L CB -0.718 41.380 42.059 0.066 0.000 0.900 22 L HN 0.510 nan 8.230 nan 0.000 0.436 23 R N -0.343 120.043 120.500 -0.189 0.000 2.241 23 R HA -0.174 4.165 4.340 -0.001 0.000 0.224 23 R C 0.796 176.865 176.300 -0.385 0.000 1.101 23 R CA 1.611 57.517 56.100 -0.323 0.000 0.995 23 R CB -0.491 29.537 30.300 -0.454 0.000 0.870 23 R HN 0.493 nan 8.270 nan 0.000 0.463 24 H N -0.434 118.595 119.070 -0.068 0.000 2.785 24 H HA 0.320 4.876 4.556 -0.000 0.000 0.268 24 H C -0.856 174.427 175.328 -0.076 0.000 1.153 24 H CA -0.692 55.313 56.048 -0.072 0.000 1.111 24 H CB 1.338 31.046 29.762 -0.090 0.000 1.633 24 H HN -0.099 nan 8.280 nan 0.000 0.576 25 V N 1.025 120.939 119.914 0.001 0.000 2.394 25 V HA 0.109 4.228 4.120 -0.001 0.000 0.282 25 V C 0.551 176.577 176.094 -0.113 0.000 1.031 25 V CA 0.016 62.256 62.300 -0.100 0.000 0.881 25 V CB 1.843 33.538 31.823 -0.214 0.000 0.982 25 V HN 0.339 nan 8.190 nan 0.000 0.451 26 S N 2.705 118.302 115.700 -0.172 0.000 2.505 26 S HA 0.302 4.772 4.470 -0.001 0.000 0.216 26 S C -0.182 174.078 174.600 -0.568 0.000 1.018 26 S CA 0.199 58.214 58.200 -0.308 0.000 0.911 26 S CB 0.147 63.122 63.200 -0.376 0.000 0.818 26 S HN 0.665 nan 8.310 nan 0.000 0.497 27 Y N 0.237 120.407 120.300 -0.218 0.000 2.409 27 Y HA 0.607 5.158 4.550 0.001 0.000 0.343 27 Y C -0.801 174.854 175.900 -0.408 0.000 0.973 27 Y CA -1.183 56.827 58.100 -0.151 0.000 1.064 27 Y CB 1.109 39.515 38.460 -0.091 0.000 1.207 27 Y HN -0.023 nan 8.280 nan 0.000 0.452 28 F N 1.056 121.125 119.950 0.197 0.000 2.551 28 F HA 0.411 4.940 4.527 0.002 0.000 0.316 28 F C -0.301 175.580 175.800 0.135 0.000 1.089 28 F CA -1.064 57.041 58.000 0.175 0.000 0.915 28 F CB 2.144 41.287 39.000 0.238 0.000 1.186 28 F HN 0.365 nan 8.300 nan 0.000 0.456 29 E N 3.265 123.583 120.200 0.197 0.000 2.165 29 E HA 0.244 4.594 4.350 -0.001 0.000 0.266 29 E C -1.085 175.336 176.600 -0.299 0.000 0.889 29 E CA -0.819 55.559 56.400 -0.037 0.000 0.756 29 E CB 1.331 31.001 29.700 -0.050 0.000 1.131 29 E HN 0.540 nan 8.360 nan 0.000 0.411 30 K N 3.475 123.592 120.400 -0.470 0.000 2.249 30 K HA 0.242 4.562 4.320 -0.001 0.000 0.280 30 K C -1.284 174.709 176.600 -1.011 0.000 1.033 30 K CA -0.141 55.678 56.287 -0.781 0.000 0.946 30 K CB 0.563 32.714 32.500 -0.581 0.000 1.005 30 K HN 0.603 nan 8.250 nan 0.000 0.469 31 H N 0.058 118.749 119.070 -0.632 0.000 3.012 31 H HA 0.276 4.831 4.556 -0.002 0.000 0.367 31 H C -1.196 173.761 175.328 -0.617 0.000 1.211 31 H CA -0.913 54.784 56.048 -0.585 0.000 1.139 31 H CB 1.808 31.311 29.762 -0.432 0.000 1.838 31 H HN 0.191 nan 8.280 nan 0.000 0.550 32 V N 1.840 121.409 119.914 -0.576 0.000 2.465 32 V HA 0.706 4.825 4.120 -0.001 0.000 0.279 32 V C 0.228 176.192 176.094 -0.218 0.000 1.045 32 V CA 0.324 62.352 62.300 -0.453 0.000 0.938 32 V CB 0.574 32.009 31.823 -0.647 0.000 0.986 32 V HN 0.970 nan 8.190 nan 0.000 0.467 33 A N 3.462 126.258 122.820 -0.040 0.000 4.208 33 A HA 1.022 5.341 4.320 -0.001 0.000 0.243 33 A C 0.147 177.798 177.584 0.110 0.000 0.946 33 A CA -0.291 51.798 52.037 0.086 0.000 0.652 33 A CB 0.831 19.959 19.000 0.213 0.000 1.617 33 A HN 2.250 nan 8.150 nan 0.000 0.824 34 G N -1.230 107.632 108.800 0.103 0.000 3.039 34 G HA2 0.247 4.207 3.960 -0.001 0.000 0.686 34 G HA3 0.247 4.207 3.960 -0.001 0.000 0.686 34 G C 0.567 175.496 174.900 0.049 0.000 1.066 34 G CA 0.634 45.745 45.100 0.018 0.000 0.774 34 G HN 1.872 nan 8.290 nan 0.000 0.591 35 S N 0.682 116.399 115.700 0.029 0.000 2.372 35 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 35 S C 2.147 176.873 174.600 0.211 0.000 1.044 35 S CA 2.645 60.916 58.200 0.117 0.000 1.050 35 S CB -0.114 63.129 63.200 0.072 0.000 0.901 35 S HN 0.738 nan 8.310 nan 0.000 0.447 36 E N 0.700 120.965 120.200 0.107 0.000 2.216 36 E HA 0.229 4.578 4.350 -0.001 0.000 0.192 36 E C 2.187 178.869 176.600 0.137 0.000 0.988 36 E CA 0.834 57.300 56.400 0.111 0.000 0.834 36 E CB -0.421 29.300 29.700 0.035 0.000 0.772 36 E HN 0.537 nan 8.360 nan 0.000 0.479 37 A N 1.344 124.235 122.820 0.120 0.000 1.902 37 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 37 A C 1.793 179.472 177.584 0.158 0.000 1.181 37 A CA 1.585 53.703 52.037 0.134 0.000 0.623 37 A CB -0.500 18.578 19.000 0.129 0.000 0.818 37 A HN 0.152 nan 8.150 nan 0.000 0.443 38 N N -0.931 117.862 118.700 0.155 0.000 2.069 38 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 38 N C 1.538 177.103 175.510 0.092 0.000 1.031 38 N CA 1.707 54.830 53.050 0.121 0.000 0.852 38 N CB -0.738 37.803 38.487 0.090 0.000 1.018 38 N HN 0.613 nan 8.380 nan 0.000 0.423 39 Y N 1.222 121.522 120.300 -0.001 0.000 2.081 39 Y HA -0.261 4.288 4.550 -0.000 0.000 0.280 39 Y C 2.769 178.671 175.900 0.003 0.000 1.163 39 Y CA 1.061 59.130 58.100 -0.051 0.000 1.135 39 Y CB -0.768 37.573 38.460 -0.199 0.000 0.970 39 Y HN 0.093 nan 8.280 nan 0.000 0.498 40 C N -1.121 118.283 119.300 0.173 0.000 2.393 40 C HA -0.213 4.247 4.460 -0.001 0.000 0.276 40 C C 2.792 177.871 174.990 0.149 0.000 1.215 40 C CA 1.312 60.407 59.018 0.128 0.000 1.743 40 C CB -1.272 26.528 27.740 0.101 0.000 2.044 40 C HN 0.392 nan 8.230 nan 0.000 0.464 41 V N 1.290 121.275 119.914 0.118 0.000 2.343 41 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 41 V C 2.680 178.810 176.094 0.060 0.000 1.051 41 V CA 2.149 64.499 62.300 0.084 0.000 1.036 41 V CB -1.369 30.514 31.823 0.099 0.000 0.654 41 V HN 0.622 nan 8.190 nan 0.000 0.451 42 A N -0.491 122.356 122.820 0.046 0.000 1.908 42 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 42 A C 2.118 179.717 177.584 0.025 0.000 1.181 42 A CA 2.045 54.079 52.037 -0.004 0.000 0.627 42 A CB -0.720 18.232 19.000 -0.080 0.000 0.818 42 A HN 0.494 nan 8.150 nan 0.000 0.445 43 F N 0.326 120.239 119.950 -0.062 0.000 2.102 43 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 43 F C 2.127 177.896 175.800 -0.051 0.000 1.105 43 F CA 1.514 59.481 58.000 -0.055 0.000 1.239 43 F CB -0.090 38.891 39.000 -0.032 0.000 0.991 43 F HN 0.135 nan 8.300 nan 0.000 0.474 44 I N 0.435 121.089 120.570 0.140 0.000 2.264 44 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 44 I C 2.180 178.269 176.117 -0.047 0.000 1.111 44 I CA 1.489 62.815 61.300 0.043 0.000 1.382 44 I CB -0.765 37.269 38.000 0.057 0.000 1.060 44 I HN 0.164 nan 8.210 nan 0.000 0.418 45 K N 0.478 120.847 120.400 -0.050 0.000 2.280 45 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 45 K C 1.458 177.998 176.600 -0.100 0.000 1.047 45 K CA 0.836 57.084 56.287 -0.065 0.000 0.942 45 K CB -0.063 32.406 32.500 -0.051 0.000 0.739 45 K HN 0.467 nan 8.250 nan 0.000 0.457 46 Q N -0.562 119.137 119.800 -0.168 0.000 2.246 46 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 46 Q C 0.677 176.547 176.000 -0.216 0.000 0.883 46 Q CA 0.314 55.986 55.803 -0.217 0.000 0.952 46 Q CB 0.677 29.216 28.738 -0.331 0.000 1.078 46 Q HN 0.412 nan 8.270 nan 0.000 0.493 47 G N 1.349 110.052 108.800 -0.162 0.000 2.149 47 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.235 47 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.235 47 G C 0.047 174.868 174.900 -0.131 0.000 1.018 47 G CA 0.000 45.030 45.100 -0.116 0.000 0.728 47 G HN 0.276 nan 8.290 nan 0.000 0.508 48 N N 0.187 118.767 118.700 -0.200 0.000 2.671 48 N HA 0.552 5.291 4.740 -0.001 0.000 0.303 48 N C 0.111 175.652 175.510 0.051 0.000 1.277 48 N CA -0.097 52.873 53.050 -0.134 0.000 0.933 48 N CB 1.043 39.292 38.487 -0.396 0.000 1.190 48 N HN 0.684 nan 8.380 nan 0.000 0.600 49 E N -0.867 119.438 120.200 0.174 0.000 2.235 49 E HA 0.646 4.995 4.350 -0.001 0.000 0.265 49 E C -0.829 175.907 176.600 0.226 0.000 0.940 49 E CA -0.789 55.711 56.400 0.167 0.000 0.819 49 E CB 1.598 31.353 29.700 0.092 0.000 1.206 49 E HN 0.694 nan 8.360 nan 0.000 0.409 50 C N -0.134 119.250 119.300 0.140 0.000 3.239 50 C HA 0.950 5.410 4.460 -0.001 0.000 0.329 50 C C 0.053 175.091 174.990 0.081 0.000 1.252 50 C CA -0.025 59.022 59.018 0.048 0.000 1.323 50 C CB 0.760 28.522 27.740 0.037 0.000 1.663 50 C HN 0.994 nan 8.230 nan 0.000 0.487 51 G N 0.318 109.166 108.800 0.080 0.000 2.730 51 G HA2 0.822 4.781 3.960 -0.001 0.000 0.289 51 G HA3 0.822 4.781 3.960 -0.001 0.000 0.289 51 G C -1.949 173.037 174.900 0.144 0.000 1.341 51 G CA -0.755 44.456 45.100 0.186 0.000 0.932 51 G HN 1.313 nan 8.290 nan 0.000 0.481 52 I N -0.189 120.486 120.570 0.175 0.000 2.619 52 I HA 0.528 4.697 4.170 -0.001 0.000 0.292 52 I C -1.105 175.106 176.117 0.156 0.000 1.100 52 I CA -1.234 60.143 61.300 0.128 0.000 1.043 52 I CB 1.998 40.051 38.000 0.089 0.000 1.239 52 I HN 0.319 nan 8.210 nan 0.000 0.420 53 I N 7.735 128.384 120.570 0.131 0.000 2.306 53 I HA 0.662 4.832 4.170 -0.001 0.000 0.288 53 I C -0.113 176.036 176.117 0.052 0.000 1.036 53 I CA -0.115 61.253 61.300 0.113 0.000 1.221 53 I CB 1.154 39.225 38.000 0.119 0.000 1.385 53 I HN 0.618 nan 8.210 nan 0.000 0.472 54 A N 5.986 128.831 122.820 0.041 0.000 2.594 54 A HA 0.703 5.022 4.320 -0.001 0.000 0.295 54 A C -1.250 176.337 177.584 0.004 0.000 1.071 54 A CA -0.807 51.239 52.037 0.015 0.000 0.685 54 A CB 1.925 20.936 19.000 0.018 0.000 1.285 54 A HN 0.603 nan 8.150 nan 0.000 0.405 55 K N 0.905 121.300 120.400 -0.008 0.000 2.274 55 K HA 0.682 5.001 4.320 -0.001 0.000 0.262 55 K C -0.542 176.044 176.600 -0.022 0.000 0.961 55 K CA -0.481 55.795 56.287 -0.017 0.000 0.833 55 K CB 1.534 34.024 32.500 -0.016 0.000 1.102 55 K HN 1.059 nan 8.250 nan 0.000 0.436 56 V N 0.510 120.399 119.914 -0.042 0.000 3.103 56 V HA 0.806 4.925 4.120 -0.001 0.000 0.318 56 V C 0.390 176.443 176.094 -0.068 0.000 1.114 56 V CA -0.838 61.434 62.300 -0.047 0.000 1.020 56 V CB 1.350 33.135 31.823 -0.064 0.000 1.085 56 V HN 0.788 nan 8.190 nan 0.000 0.446 57 G N -0.265 108.505 108.800 -0.049 0.000 2.599 57 G HA2 0.345 4.304 3.960 -0.001 0.000 0.264 57 G HA3 0.345 4.304 3.960 -0.001 0.000 0.264 57 G C -0.529 174.299 174.900 -0.120 0.000 1.200 57 G CA -0.036 45.036 45.100 -0.046 0.000 0.896 57 G HN 0.958 nan 8.290 nan 0.000 0.536 58 D N 0.179 120.545 120.400 -0.056 0.000 2.713 58 D HA 0.281 4.921 4.640 -0.001 0.000 0.229 58 D C -0.402 175.949 176.300 0.086 0.000 1.136 58 D CA -0.468 53.534 54.000 0.002 0.000 1.010 58 D CB -0.259 40.581 40.800 0.066 0.000 1.084 58 D HN 0.394 nan 8.370 nan 0.000 0.495 59 D N -1.158 119.276 120.400 0.058 0.000 2.626 59 D HA 0.167 4.807 4.640 -0.001 0.000 0.278 59 D C 0.928 177.301 176.300 0.123 0.000 1.211 59 D CA -0.598 53.440 54.000 0.063 0.000 0.903 59 D CB 0.675 41.459 40.800 -0.027 0.000 1.408 59 D HN -0.230 nan 8.370 nan 0.000 0.454 60 E N -0.002 120.192 120.200 -0.010 0.000 2.085 60 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 60 E C 1.739 178.421 176.600 0.137 0.000 0.994 60 E CA 1.206 57.618 56.400 0.020 0.000 0.801 60 E CB -0.294 29.312 29.700 -0.155 0.000 0.743 60 E HN 0.563 nan 8.360 nan 0.000 0.453 61 F N 0.336 120.336 119.950 0.083 0.000 2.186 61 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 61 F C 2.518 178.328 175.800 0.018 0.000 1.090 61 F CA 0.372 58.402 58.000 0.050 0.000 1.307 61 F CB -0.350 38.684 39.000 0.056 0.000 1.019 61 F HN 0.126 nan 8.300 nan 0.000 0.489 62 G N -0.265 108.623 108.800 0.146 0.000 2.459 62 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 62 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 62 G C 1.260 176.093 174.900 -0.111 0.000 1.183 62 G CA 0.822 45.890 45.100 -0.053 0.000 0.776 62 G HN 0.325 nan 8.290 nan 0.000 0.552 63 Y N 0.472 120.824 120.300 0.086 0.000 2.242 63 Y HA -0.089 4.460 4.550 -0.001 0.000 0.291 63 Y C 2.710 178.672 175.900 0.103 0.000 1.137 63 Y CA 1.225 59.370 58.100 0.075 0.000 1.181 63 Y CB -0.391 38.098 38.460 0.048 0.000 0.989 63 Y HN 0.265 nan 8.280 nan 0.000 0.527 64 N N 0.071 118.922 118.700 0.252 0.000 2.037 64 N HA -0.297 4.442 4.740 -0.001 0.000 0.196 64 N C 2.043 177.669 175.510 0.193 0.000 1.034 64 N CA 1.257 54.433 53.050 0.209 0.000 0.861 64 N CB -0.243 38.370 38.487 0.210 0.000 1.039 64 N HN 0.346 nan 8.380 nan 0.000 0.427 65 A N 0.909 123.816 122.820 0.145 0.000 1.883 65 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 65 A C 2.159 179.848 177.584 0.175 0.000 1.186 65 A CA 1.296 53.416 52.037 0.138 0.000 0.624 65 A CB -0.784 18.263 19.000 0.077 0.000 0.822 65 A HN 0.395 nan 8.150 nan 0.000 0.444 66 I N -0.582 120.065 120.570 0.129 0.000 2.127 66 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 66 I C 2.584 178.789 176.117 0.147 0.000 1.075 66 I CA 1.872 63.243 61.300 0.118 0.000 1.334 66 I CB -0.553 37.505 38.000 0.097 0.000 1.040 66 I HN 0.424 nan 8.210 nan 0.000 0.405 67 E N 0.126 120.434 120.200 0.181 0.000 2.058 67 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 67 E C 1.967 178.664 176.600 0.161 0.000 0.997 67 E CA 1.571 58.065 56.400 0.158 0.000 0.801 67 E CB -0.309 29.493 29.700 0.171 0.000 0.746 67 E HN 0.596 nan 8.360 nan 0.000 0.450 68 W N 1.595 122.923 121.300 0.048 0.000 2.333 68 W HA -0.227 4.433 4.660 -0.002 0.000 0.316 68 W C 1.757 178.297 176.519 0.036 0.000 1.215 68 W CA 1.369 58.737 57.345 0.038 0.000 1.278 68 W CB -0.362 29.118 29.460 0.033 0.000 1.154 68 W HN 0.077 nan 8.180 nan 0.000 0.486 69 L N 0.238 121.555 121.223 0.157 0.000 2.056 69 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 69 L C 2.871 179.724 176.870 -0.029 0.000 1.078 69 L CA 1.499 56.372 54.840 0.054 0.000 0.749 69 L CB -1.061 41.082 42.059 0.141 0.000 0.901 69 L HN -0.045 nan 8.230 nan 0.000 0.433 70 R N 0.537 121.039 120.500 0.002 0.000 2.091 70 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 70 R C 2.212 178.470 176.300 -0.070 0.000 1.136 70 R CA 1.633 57.724 56.100 -0.016 0.000 0.959 70 R CB -0.478 29.830 30.300 0.013 0.000 0.856 70 R HN 0.407 nan 8.270 nan 0.000 0.437 71 G N 0.137 108.860 108.800 -0.127 0.000 2.422 71 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 71 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 71 G C 1.210 175.962 174.900 -0.248 0.000 1.146 71 G CA 0.159 45.145 45.100 -0.191 0.000 0.769 71 G HN 0.306 nan 8.290 nan 0.000 0.547 72 Q N -0.107 119.499 119.800 -0.324 0.000 2.436 72 Q HA 0.112 4.451 4.340 -0.001 0.000 0.209 72 Q C 1.932 177.856 176.000 -0.126 0.000 0.965 72 Q CA 0.853 56.494 55.803 -0.270 0.000 0.910 72 Q CB 0.107 28.662 28.738 -0.304 0.000 0.980 72 Q HN 0.620 nan 8.270 nan 0.000 0.491 73 G N -0.292 108.456 108.800 -0.088 0.000 2.176 73 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.232 73 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.232 73 G C 0.192 175.092 174.900 0.001 0.000 0.986 73 G CA 0.141 45.219 45.100 -0.036 0.000 0.643 73 G HN 0.205 nan 8.290 nan 0.000 0.522 74 V N 1.618 121.535 119.914 0.005 0.000 2.655 74 V HA 0.343 4.462 4.120 -0.001 0.000 0.300 74 V C 0.798 176.922 176.094 0.050 0.000 1.044 74 V CA -0.005 62.322 62.300 0.044 0.000 1.095 74 V CB 1.516 33.373 31.823 0.057 0.000 0.952 74 V HN 0.393 nan 8.190 nan 0.000 0.485 75 D N 3.593 124.041 120.400 0.080 0.000 2.371 75 D HA 0.130 4.769 4.640 -0.001 0.000 0.256 75 D C 0.203 176.550 176.300 0.079 0.000 1.193 75 D CA 0.283 54.335 54.000 0.087 0.000 0.881 75 D CB 1.626 42.518 40.800 0.153 0.000 1.143 75 D HN 0.239 nan 8.370 nan 0.000 0.473 76 V N 3.034 122.964 119.914 0.027 0.000 3.432 76 V HA -0.057 4.063 4.120 -0.001 0.000 0.298 76 V C 1.922 177.984 176.094 -0.054 0.000 1.464 76 V CA 0.870 63.178 62.300 0.013 0.000 1.046 76 V CB 0.222 32.060 31.823 0.025 0.000 0.887 76 V HN 0.700 nan 8.190 nan 0.000 0.441 77 S N -0.790 114.828 115.700 -0.137 0.000 2.481 77 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 77 S C 1.380 175.655 174.600 -0.543 0.000 0.996 77 S CA 1.000 59.008 58.200 -0.321 0.000 0.942 77 S CB -0.390 62.570 63.200 -0.401 0.000 0.768 77 S HN 0.733 nan 8.310 nan 0.000 0.520 78 H N 0.210 119.136 119.070 -0.240 0.000 2.549 78 H HA 0.413 4.968 4.556 -0.001 0.000 0.279 78 H C 0.236 175.508 175.328 -0.093 0.000 1.018 78 H CA -0.136 55.765 56.048 -0.244 0.000 1.175 78 H CB -0.047 29.401 29.762 -0.524 0.000 1.485 78 H HN 0.455 nan 8.280 nan 0.000 0.543 79 M N 1.202 120.797 119.600 -0.009 0.000 2.226 79 M HA 0.145 4.624 4.480 -0.001 0.000 0.324 79 M C 0.305 176.591 176.300 -0.023 0.000 1.112 79 M CA 0.461 55.761 55.300 0.000 0.000 1.176 79 M CB 0.774 33.371 32.600 -0.005 0.000 1.430 79 M HN -0.159 nan 8.290 nan 0.000 0.462 80 K N 2.226 122.614 120.400 -0.019 0.000 2.318 80 K HA 0.571 4.890 4.320 -0.001 0.000 0.249 80 K C -1.069 175.503 176.600 -0.048 0.000 0.942 80 K CA -0.644 55.627 56.287 -0.027 0.000 0.808 80 K CB 2.118 34.611 32.500 -0.012 0.000 1.189 80 K HN 0.532 nan 8.250 nan 0.000 0.428 81 I N 1.729 122.267 120.570 -0.053 0.000 2.312 81 I HA 0.142 4.311 4.170 -0.001 0.000 0.290 81 I C 0.236 176.331 176.117 -0.037 0.000 1.008 81 I CA -0.462 60.794 61.300 -0.074 0.000 1.226 81 I CB 1.016 38.965 38.000 -0.084 0.000 1.371 81 I HN 0.445 nan 8.210 nan 0.000 0.468 82 D N 9.473 129.852 120.400 -0.035 0.000 2.295 82 D HA 0.226 4.866 4.640 -0.001 0.000 0.248 82 D C -1.672 174.623 176.300 -0.009 0.000 1.154 82 D CA -1.480 52.510 54.000 -0.016 0.000 0.857 82 D CB 2.473 43.266 40.800 -0.013 0.000 1.117 82 D HN 0.281 nan 8.370 nan 0.000 0.468 83 P HA -0.012 nan 4.420 nan 0.000 0.245 83 P C 0.669 177.975 177.300 0.011 0.000 1.206 83 P CA 0.300 63.407 63.100 0.011 0.000 0.781 83 P CB 0.309 32.018 31.700 0.015 0.000 0.994 84 S N -1.808 113.897 115.700 0.007 0.000 2.578 84 S HA 0.609 5.079 4.470 -0.001 0.000 0.231 84 S C 0.567 175.173 174.600 0.011 0.000 0.994 84 S CA -0.331 57.875 58.200 0.009 0.000 0.956 84 S CB 0.013 63.217 63.200 0.007 0.000 0.870 84 S HN 0.162 nan 8.310 nan 0.000 0.494 85 A N 2.171 124.998 122.820 0.012 0.000 2.520 85 A HA 0.800 5.120 4.320 -0.001 0.000 0.298 85 A C -3.221 174.379 177.584 0.026 0.000 1.051 85 A CA -1.654 50.394 52.037 0.018 0.000 0.690 85 A CB 1.204 20.212 19.000 0.014 0.000 1.281 85 A HN 0.203 nan 8.150 nan 0.000 0.402 86 P HA 0.312 nan 4.420 nan 0.000 0.277 86 P C -0.067 177.284 177.300 0.084 0.000 1.240 86 P CA 0.139 63.280 63.100 0.067 0.000 0.798 86 P CB 0.557 32.311 31.700 0.090 0.000 0.979 87 T N 1.211 115.833 114.554 0.113 0.000 2.940 87 T HA 0.280 4.630 4.350 -0.001 0.000 0.309 87 T C 1.031 175.831 174.700 0.165 0.000 1.056 87 T CA 0.387 62.565 62.100 0.129 0.000 1.137 87 T CB 0.026 68.997 68.868 0.172 0.000 0.976 87 T HN 0.541 nan 8.240 nan 0.000 0.547 88 G N 1.769 110.644 108.800 0.124 0.000 2.483 88 G HA2 0.551 4.510 3.960 -0.001 0.000 0.248 88 G HA3 0.551 4.510 3.960 -0.001 0.000 0.248 88 G C -0.197 174.810 174.900 0.178 0.000 1.248 88 G CA -0.688 44.500 45.100 0.146 0.000 0.838 88 G HN 0.901 nan 8.290 nan 0.000 0.566 89 I N -0.826 119.891 120.570 0.245 0.000 3.145 89 I HA 0.960 5.130 4.170 -0.001 0.000 0.313 89 I C -1.098 175.281 176.117 0.437 0.000 1.122 89 I CA -1.480 59.960 61.300 0.235 0.000 0.987 89 I CB 2.695 40.758 38.000 0.104 0.000 1.236 89 I HN 0.510 nan 8.210 nan 0.000 0.453 90 F N 0.500 120.451 119.950 0.002 0.000 2.686 90 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 90 F C -2.222 173.453 175.800 -0.208 0.000 1.128 90 F CA -1.614 56.406 58.000 0.034 0.000 0.946 90 F CB 0.896 39.913 39.000 0.028 0.000 1.336 90 F HN 0.349 nan 8.300 nan 0.000 0.457 91 F N 1.811 121.782 119.950 0.036 0.000 2.492 91 F HA 0.735 5.261 4.527 -0.002 0.000 0.327 91 F C -0.211 175.585 175.800 -0.006 0.000 1.079 91 F CA -1.050 56.911 58.000 -0.065 0.000 0.967 91 F CB 1.901 40.858 39.000 -0.071 0.000 1.169 91 F HN 0.342 nan 8.300 nan 0.000 0.472 92 I N 1.865 122.538 120.570 0.173 0.000 2.362 92 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 92 I C -0.626 175.616 176.117 0.208 0.000 0.994 92 I CA -0.670 60.729 61.300 0.166 0.000 1.158 92 I CB 1.766 39.815 38.000 0.082 0.000 1.315 92 I HN 0.544 nan 8.210 nan 0.000 0.451 93 Q N 7.190 127.091 119.800 0.168 0.000 2.303 93 Q HA 0.474 4.813 4.340 -0.001 0.000 0.257 93 Q C -1.021 175.023 176.000 0.073 0.000 0.941 93 Q CA -0.680 55.204 55.803 0.136 0.000 0.931 93 Q CB 1.144 29.969 28.738 0.146 0.000 1.215 93 Q HN 0.573 nan 8.270 nan 0.000 0.437 94 R N 2.499 122.999 120.500 -0.001 0.000 2.514 94 R HA 0.299 4.638 4.340 -0.001 0.000 0.301 94 R C -0.572 175.680 176.300 -0.080 0.000 0.962 94 R CA -0.670 55.329 56.100 -0.169 0.000 0.882 94 R CB 0.903 30.953 30.300 -0.417 0.000 1.143 94 R HN 0.950 nan 8.270 nan 0.000 0.452 95 H N -0.664 118.478 119.070 0.119 0.000 2.958 95 H HA -0.288 4.267 4.556 -0.002 0.000 0.274 95 H C -1.167 174.270 175.328 0.180 0.000 1.184 95 H CA 0.927 57.045 56.048 0.117 0.000 1.143 95 H CB -1.241 28.579 29.762 0.096 0.000 1.297 95 H HN 0.597 nan 8.280 nan 0.000 0.356 96 Y N 0.030 120.407 120.300 0.127 0.000 2.442 96 Y HA 0.297 4.846 4.550 -0.002 0.000 0.330 96 Y C -2.419 173.525 175.900 0.074 0.000 1.100 96 Y CA -2.267 55.889 58.100 0.093 0.000 1.034 96 Y CB 1.671 40.179 38.460 0.081 0.000 1.285 96 Y HN -0.229 nan 8.280 nan 0.000 0.440 97 P HA 0.056 nan 4.420 nan 0.000 0.249 97 P C -0.757 176.355 177.300 -0.313 0.000 1.229 97 P CA 0.571 63.176 63.100 -0.825 0.000 0.788 97 P CB 0.520 31.829 31.700 -0.651 0.000 1.072 98 V N 1.883 121.739 119.914 -0.096 0.000 2.378 98 V HA 0.329 4.448 4.120 -0.001 0.000 0.288 98 V C -2.456 173.669 176.094 0.052 0.000 1.016 98 V CA -2.470 59.817 62.300 -0.021 0.000 0.840 98 V CB 1.488 33.314 31.823 0.006 0.000 0.994 98 V HN -0.131 nan 8.190 nan 0.000 0.431 99 P HA 0.246 nan 4.420 nan 0.000 0.266 99 P C 0.706 178.015 177.300 0.015 0.000 1.195 99 P CA 0.263 63.374 63.100 0.017 0.000 0.768 99 P CB 0.306 31.991 31.700 -0.025 0.000 0.838 100 L N -1.477 119.720 121.223 -0.043 0.000 5.044 100 L HA -0.250 4.090 4.340 -0.001 0.000 0.412 100 L C 0.411 177.403 176.870 0.202 0.000 0.971 100 L CA 1.091 55.944 54.840 0.021 0.000 1.411 100 L CB -1.284 40.764 42.059 -0.018 0.000 1.884 100 L HN 0.478 nan 8.230 nan 0.000 0.631 101 K N 0.398 120.940 120.400 0.237 0.000 2.238 101 K HA 0.822 5.142 4.320 -0.001 0.000 0.239 101 K C -0.070 176.634 176.600 0.173 0.000 0.987 101 K CA -0.499 55.891 56.287 0.171 0.000 0.857 101 K CB 2.318 34.884 32.500 0.109 0.000 1.154 101 K HN -0.058 nan 8.250 nan 0.000 0.439 102 S N 0.596 116.365 115.700 0.115 0.000 2.634 102 S HA 0.470 4.940 4.470 -0.001 0.000 0.296 102 S C -1.027 173.629 174.600 0.092 0.000 1.104 102 S CA -0.879 57.372 58.200 0.085 0.000 0.920 102 S CB 2.052 65.290 63.200 0.064 0.000 1.111 102 S HN 0.429 nan 8.310 nan 0.000 0.493 103 E N 0.503 120.760 120.200 0.094 0.000 2.317 103 E HA 0.563 4.912 4.350 -0.001 0.000 0.270 103 E C -1.362 175.288 176.600 0.084 0.000 0.885 103 E CA -0.702 55.748 56.400 0.084 0.000 0.760 103 E CB 2.084 31.833 29.700 0.083 0.000 1.227 103 E HN 0.397 nan 8.360 nan 0.000 0.434 104 S N 1.561 117.270 115.700 0.014 0.000 2.451 104 S HA 0.495 4.965 4.470 -0.001 0.000 0.301 104 S C -0.534 173.883 174.600 -0.305 0.000 1.116 104 S CA -0.579 57.575 58.200 -0.076 0.000 1.093 104 S CB 0.430 63.479 63.200 -0.252 0.000 1.017 104 S HN 0.295 nan 8.310 nan 0.000 0.482 105 I N 3.669 124.162 120.570 -0.129 0.000 2.420 105 I HA 0.324 4.494 4.170 -0.001 0.000 0.282 105 I C -1.151 174.997 176.117 0.050 0.000 1.019 105 I CA -0.390 60.877 61.300 -0.055 0.000 1.130 105 I CB 0.651 38.732 38.000 0.136 0.000 1.262 105 I HN 0.520 nan 8.210 nan 0.000 0.454 106 Y N 5.387 125.780 120.300 0.155 0.000 2.299 106 Y HA 0.367 4.916 4.550 -0.000 0.000 0.326 106 Y C -0.499 175.380 175.900 -0.035 0.000 1.164 106 Y CA -0.340 57.843 58.100 0.138 0.000 1.234 106 Y CB 0.606 39.072 38.460 0.010 0.000 1.219 106 Y HN 0.376 nan 8.280 nan 0.000 0.497 107 Y N 3.032 123.535 120.300 0.340 0.000 2.748 107 Y HA 0.326 4.875 4.550 -0.001 0.000 0.359 107 Y C 0.744 176.752 175.900 0.180 0.000 1.030 107 Y CA -0.609 57.626 58.100 0.225 0.000 1.169 107 Y CB 0.627 39.214 38.460 0.212 0.000 1.127 107 Y HN 0.619 nan 8.280 nan 0.000 0.644 108 R N -0.786 119.825 120.500 0.185 0.000 2.544 108 R HA 0.289 4.629 4.340 -0.001 0.000 0.303 108 R C -0.455 175.861 176.300 0.025 0.000 0.939 108 R CA -0.506 55.652 56.100 0.097 0.000 1.102 108 R CB 0.272 30.586 30.300 0.023 0.000 1.440 108 R HN 0.134 nan 8.270 nan 0.000 0.532 109 K N 1.631 122.043 120.400 0.020 0.000 2.436 109 K HA 0.158 4.477 4.320 -0.001 0.000 0.282 109 K C 0.571 177.180 176.600 0.014 0.000 1.044 109 K CA 1.329 57.613 56.287 -0.005 0.000 1.028 109 K CB 0.707 33.201 32.500 -0.010 0.000 0.919 109 K HN 0.454 nan 8.250 nan 0.000 0.474 110 G N 2.301 111.099 108.800 -0.004 0.000 2.168 110 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.257 110 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.257 110 G C 0.198 175.107 174.900 0.015 0.000 0.997 110 G CA 0.565 45.667 45.100 0.004 0.000 0.708 110 G HN 0.712 nan 8.290 nan 0.000 0.520 111 S N -0.761 114.949 115.700 0.018 0.000 2.587 111 S HA 0.631 5.101 4.470 -0.001 0.000 0.260 111 S C 1.929 176.536 174.600 0.011 0.000 1.353 111 S CA 0.510 58.727 58.200 0.030 0.000 0.995 111 S CB 1.421 64.644 63.200 0.038 0.000 0.912 111 S HN 1.711 nan 8.310 nan 0.000 0.568 112 A N 1.747 124.576 122.820 0.016 0.000 1.908 112 A HA 0.073 4.393 4.320 -0.001 0.000 0.218 112 A C 2.254 179.832 177.584 -0.010 0.000 1.181 112 A CA 1.863 53.900 52.037 0.001 0.000 0.627 112 A CB -1.887 17.112 19.000 -0.001 0.000 0.818 112 A HN 1.189 nan 8.150 nan 0.000 0.445 113 G N -0.176 108.618 108.800 -0.010 0.000 2.422 113 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 113 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 113 G C 1.923 176.796 174.900 -0.044 0.000 1.146 113 G CA 1.723 46.807 45.100 -0.026 0.000 0.769 113 G HN 0.937 nan 8.290 nan 0.000 0.547 114 S N 0.276 115.948 115.700 -0.047 0.000 2.474 114 S HA 0.013 4.483 4.470 -0.001 0.000 0.235 114 S C 1.846 176.417 174.600 -0.047 0.000 0.997 114 S CA 1.182 59.345 58.200 -0.062 0.000 0.949 114 S CB -0.142 63.020 63.200 -0.063 0.000 0.766 114 S HN 0.430 nan 8.310 nan 0.000 0.517 115 K N 0.643 121.025 120.400 -0.032 0.000 2.458 115 K HA 0.295 4.614 4.320 -0.001 0.000 0.194 115 K C 0.013 176.599 176.600 -0.022 0.000 1.024 115 K CA -0.374 55.898 56.287 -0.024 0.000 1.108 115 K CB -0.164 32.327 32.500 -0.015 0.000 0.846 115 K HN 0.330 nan 8.250 nan 0.000 0.518 116 L N 1.986 123.192 121.223 -0.028 0.000 2.578 116 L HA -0.077 4.263 4.340 -0.001 0.000 0.279 116 L C 0.036 176.893 176.870 -0.022 0.000 1.227 116 L CA 0.809 55.635 54.840 -0.024 0.000 0.900 116 L CB 0.326 42.365 42.059 -0.033 0.000 1.144 116 L HN 0.150 nan 8.230 nan 0.000 0.496 117 S N 3.627 119.320 115.700 -0.011 0.000 2.627 117 S HA 0.671 5.141 4.470 -0.001 0.000 0.283 117 S C -2.235 172.367 174.600 0.003 0.000 1.127 117 S CA -1.101 57.094 58.200 -0.007 0.000 0.863 117 S CB 1.759 64.956 63.200 -0.006 0.000 1.121 117 S HN 0.434 nan 8.310 nan 0.000 0.479 118 P HA -0.114 nan 4.420 nan 0.000 0.217 118 P C 0.970 178.283 177.300 0.022 0.000 1.151 118 P CA 1.439 64.550 63.100 0.018 0.000 0.849 118 P CB -0.024 31.689 31.700 0.021 0.000 0.787 119 E N -0.704 119.506 120.200 0.017 0.000 2.219 119 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 119 E C 1.315 177.931 176.600 0.026 0.000 0.998 119 E CA 1.127 57.540 56.400 0.020 0.000 0.818 119 E CB -0.650 29.058 29.700 0.014 0.000 0.741 119 E HN 0.359 nan 8.360 nan 0.000 0.477 120 D N -0.574 119.841 120.400 0.025 0.000 2.349 120 D HA -0.014 4.626 4.640 -0.001 0.000 0.215 120 D C -0.253 176.079 176.300 0.054 0.000 1.016 120 D CA 0.249 54.269 54.000 0.034 0.000 0.870 120 D CB 0.485 41.299 40.800 0.023 0.000 0.917 120 D HN -0.010 nan 8.370 nan 0.000 0.524 121 V N 2.115 122.058 119.914 0.049 0.000 2.353 121 V HA 0.052 4.172 4.120 -0.001 0.000 0.264 121 V C -0.057 176.078 176.094 0.069 0.000 1.049 121 V CA -0.826 61.510 62.300 0.060 0.000 0.896 121 V CB 1.006 32.851 31.823 0.036 0.000 1.025 121 V HN -0.089 nan 8.190 nan 0.000 0.475 122 D N 3.188 123.648 120.400 0.100 0.000 2.343 122 D HA 0.072 4.711 4.640 -0.001 0.000 0.255 122 D C 1.172 177.519 176.300 0.078 0.000 1.187 122 D CA 0.022 54.082 54.000 0.100 0.000 0.875 122 D CB 1.139 42.025 40.800 0.142 0.000 1.136 122 D HN 0.667 nan 8.370 nan 0.000 0.469 123 E N 2.431 122.664 120.200 0.055 0.000 2.110 123 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 123 E C 1.066 177.682 176.600 0.026 0.000 0.988 123 E CA 1.335 57.755 56.400 0.034 0.000 0.804 123 E CB 0.281 30.000 29.700 0.033 0.000 0.745 123 E HN 0.593 nan 8.360 nan 0.000 0.458 124 E N -0.170 120.059 120.200 0.048 0.000 2.031 124 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 124 E C 1.786 178.416 176.600 0.049 0.000 0.994 124 E CA 1.513 57.943 56.400 0.050 0.000 0.800 124 E CB -0.539 29.203 29.700 0.071 0.000 0.752 124 E HN 0.422 nan 8.360 nan 0.000 0.447 125 Y N 1.023 121.257 120.300 -0.110 0.000 2.128 125 Y HA -0.296 4.253 4.550 -0.001 0.000 0.284 125 Y C 2.138 177.934 175.900 -0.173 0.000 1.154 125 Y CA 1.257 59.217 58.100 -0.234 0.000 1.149 125 Y CB -0.067 38.054 38.460 -0.566 0.000 0.976 125 Y HN -0.118 nan 8.280 nan 0.000 0.505 126 V N 1.054 120.817 119.914 -0.252 0.000 2.392 126 V HA -0.334 3.786 4.120 -0.001 0.000 0.249 126 V C 2.055 178.018 176.094 -0.217 0.000 1.059 126 V CA 2.257 64.384 62.300 -0.288 0.000 1.051 126 V CB -0.583 31.162 31.823 -0.130 0.000 0.658 126 V HN 0.390 nan 8.190 nan 0.000 0.455 127 K N 0.885 121.208 120.400 -0.129 0.000 2.360 127 K HA -0.111 4.208 4.320 -0.001 0.000 0.201 127 K C 2.205 178.745 176.600 -0.100 0.000 1.046 127 K CA 1.526 57.760 56.287 -0.087 0.000 0.945 127 K CB -0.275 32.202 32.500 -0.039 0.000 0.750 127 K HN 0.665 nan 8.250 nan 0.000 0.464 128 S N 0.363 115.977 115.700 -0.143 0.000 2.522 128 S HA 0.104 4.573 4.470 -0.001 0.000 0.227 128 S C 0.884 175.384 174.600 -0.166 0.000 0.986 128 S CA -0.184 57.942 58.200 -0.123 0.000 0.929 128 S CB 0.007 63.156 63.200 -0.085 0.000 0.769 128 S HN 0.205 nan 8.310 nan 0.000 0.529 129 A N 1.497 124.176 122.820 -0.234 0.000 2.371 129 A HA 0.359 4.679 4.320 -0.001 0.000 0.257 129 A C 0.817 178.308 177.584 -0.155 0.000 1.089 129 A CA -0.287 51.612 52.037 -0.231 0.000 0.794 129 A CB 0.249 19.081 19.000 -0.279 0.000 1.029 129 A HN 0.364 nan 8.150 nan 0.000 0.488 130 D N -0.438 119.862 120.400 -0.168 0.000 2.249 130 D HA 0.078 4.718 4.640 -0.001 0.000 0.205 130 D C -0.365 175.879 176.300 -0.093 0.000 0.962 130 D CA 1.152 55.073 54.000 -0.132 0.000 0.860 130 D CB 0.257 40.914 40.800 -0.238 0.000 0.955 130 D HN 0.275 nan 8.370 nan 0.000 0.505 131 L N 0.688 121.817 121.223 -0.157 0.000 2.543 131 L HA 0.257 4.596 4.340 -0.001 0.000 0.265 131 L C -1.492 175.303 176.870 -0.126 0.000 0.945 131 L CA -0.648 54.149 54.840 -0.071 0.000 0.869 131 L CB 2.385 44.449 42.059 0.008 0.000 1.294 131 L HN -0.371 nan 8.230 nan 0.000 0.405 132 V N 4.312 124.175 119.914 -0.086 0.000 2.357 132 V HA 0.450 4.569 4.120 -0.001 0.000 0.284 132 V C -0.740 175.419 176.094 0.109 0.000 1.018 132 V CA -0.526 61.753 62.300 -0.036 0.000 0.841 132 V CB 1.196 32.995 31.823 -0.041 0.000 0.991 132 V HN 0.872 nan 8.190 nan 0.000 0.437 133 H N 3.224 122.302 119.070 0.015 0.000 2.524 133 H HA 0.812 5.368 4.556 -0.001 0.000 0.353 133 H C -0.282 175.049 175.328 0.005 0.000 1.136 133 H CA 0.131 56.189 56.048 0.018 0.000 1.193 133 H CB 2.022 31.669 29.762 -0.192 0.000 1.558 133 H HN 0.684 nan 8.280 nan 0.000 0.515 134 S N 2.030 117.380 115.700 -0.584 0.000 2.843 134 S HA 0.705 5.175 4.470 -0.001 0.000 0.301 134 S C -1.511 172.560 174.600 -0.881 0.000 1.206 134 S CA -0.089 57.766 58.200 -0.576 0.000 0.875 134 S CB 0.700 63.705 63.200 -0.325 0.000 1.248 134 S HN 1.022 nan 8.310 nan 0.000 0.555 135 S N -0.971 114.326 115.700 -0.672 0.000 2.615 135 S HA 0.582 5.052 4.470 -0.001 0.000 0.269 135 S C 0.868 175.142 174.600 -0.543 0.000 1.161 135 S CA -0.022 57.598 58.200 -0.966 0.000 0.817 135 S CB 0.662 63.536 63.200 -0.543 0.000 1.131 135 S HN 1.194 nan 8.310 nan 0.000 0.467 136 G N 0.480 109.019 108.800 -0.435 0.000 2.470 136 G HA2 0.002 3.961 3.960 -0.001 0.000 0.220 136 G HA3 0.002 3.961 3.960 -0.001 0.000 0.220 136 G C 1.027 175.812 174.900 -0.192 0.000 1.121 136 G CA 0.841 46.008 45.100 0.111 0.000 0.766 136 G HN 0.705 nan 8.290 nan 0.000 0.553 137 I N 0.942 121.354 120.570 -0.264 0.000 2.226 137 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 137 I C 2.880 178.768 176.117 -0.382 0.000 1.100 137 I CA 1.462 62.546 61.300 -0.361 0.000 1.374 137 I CB -0.445 37.389 38.000 -0.276 0.000 1.057 137 I HN 0.046 nan 8.210 nan 0.000 0.413 138 T N 1.312 115.699 114.554 -0.279 0.000 2.857 138 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 138 T C 1.950 176.520 174.700 -0.216 0.000 1.048 138 T CA 1.002 62.967 62.100 -0.225 0.000 1.139 138 T CB -0.254 68.506 68.868 -0.180 0.000 0.874 138 T HN 0.241 nan 8.240 nan 0.000 0.455 139 L N 0.733 121.841 121.223 -0.192 0.000 2.083 139 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 139 L C 2.967 179.605 176.870 -0.386 0.000 1.083 139 L CA 1.255 56.012 54.840 -0.138 0.000 0.752 139 L CB -0.641 41.483 42.059 0.109 0.000 0.899 139 L HN 0.267 nan 8.230 nan 0.000 0.433 140 A N 0.603 122.919 122.820 -0.840 0.000 2.030 140 A HA -0.025 4.295 4.320 -0.001 0.000 0.215 140 A C 2.183 179.432 177.584 -0.557 0.000 1.164 140 A CA 0.673 52.042 52.037 -1.113 0.000 0.697 140 A CB -0.422 17.354 19.000 -2.039 0.000 0.827 140 A HN 0.488 nan 8.150 nan 0.000 0.457 141 I N -1.995 118.317 120.570 -0.430 0.000 2.361 141 I HA -0.016 4.153 4.170 -0.001 0.000 0.251 141 I C 0.811 176.813 176.117 -0.192 0.000 1.133 141 I CA 1.064 62.187 61.300 -0.295 0.000 1.413 141 I CB -0.390 37.458 38.000 -0.254 0.000 1.073 141 I HN 0.345 nan 8.210 nan 0.000 0.424 142 S N -0.415 115.188 115.700 -0.163 0.000 2.611 142 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 142 S C 0.455 175.009 174.600 -0.077 0.000 1.131 142 S CA -0.243 57.898 58.200 -0.099 0.000 0.826 142 S CB 1.150 64.302 63.200 -0.079 0.000 1.095 142 S HN 0.303 nan 8.310 nan 0.000 0.461 143 S N 0.544 116.214 115.700 -0.051 0.000 2.387 143 S HA -0.102 4.367 4.470 -0.001 0.000 0.226 143 S C 2.027 176.600 174.600 -0.045 0.000 1.026 143 S CA 1.713 59.888 58.200 -0.042 0.000 0.972 143 S CB -1.619 61.559 63.200 -0.036 0.000 0.814 143 S HN 1.401 nan 8.310 nan 0.000 0.477 144 T N 0.648 115.177 114.554 -0.042 0.000 2.788 144 T HA 0.097 4.446 4.350 -0.001 0.000 0.268 144 T C 2.006 176.686 174.700 -0.034 0.000 1.044 144 T CA 1.171 63.250 62.100 -0.035 0.000 1.139 144 T CB -0.911 67.940 68.868 -0.029 0.000 0.867 144 T HN 0.551 nan 8.240 nan 0.000 0.454 145 A N 2.074 124.865 122.820 -0.049 0.000 1.898 145 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 145 A C 2.385 179.941 177.584 -0.046 0.000 1.181 145 A CA 1.849 53.851 52.037 -0.059 0.000 0.620 145 A CB -0.758 18.188 19.000 -0.090 0.000 0.819 145 A HN 0.618 nan 8.150 nan 0.000 0.442 146 K N -0.338 120.043 120.400 -0.032 0.000 2.044 146 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 146 K C 1.792 178.464 176.600 0.121 0.000 1.049 146 K CA 1.793 58.105 56.287 0.042 0.000 0.927 146 K CB -0.143 32.382 32.500 0.041 0.000 0.713 146 K HN 0.364 nan 8.250 nan 0.000 0.443 147 E N 0.233 120.448 120.200 0.025 0.000 2.150 147 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 147 E C 1.964 178.608 176.600 0.074 0.000 0.985 147 E CA 1.072 57.488 56.400 0.027 0.000 0.814 147 E CB -0.271 29.407 29.700 -0.037 0.000 0.752 147 E HN 0.471 nan 8.360 nan 0.000 0.466 148 A N 1.081 123.913 122.820 0.021 0.000 1.883 148 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 148 A C 2.621 180.182 177.584 -0.039 0.000 1.186 148 A CA 1.666 53.701 52.037 -0.003 0.000 0.624 148 A CB -0.760 18.226 19.000 -0.025 0.000 0.822 148 A HN 0.149 nan 8.150 nan 0.000 0.444 149 V N -1.624 118.236 119.914 -0.089 0.000 2.343 149 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 149 V C 2.329 178.205 176.094 -0.364 0.000 1.051 149 V CA 2.003 64.114 62.300 -0.315 0.000 1.036 149 V CB -1.050 30.532 31.823 -0.401 0.000 0.654 149 V HN 0.669 nan 8.190 nan 0.000 0.451 150 Y N 0.526 120.712 120.300 -0.190 0.000 2.145 150 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 150 Y C 2.626 178.522 175.900 -0.007 0.000 1.145 150 Y CA 2.314 60.405 58.100 -0.016 0.000 1.148 150 Y CB -0.232 38.300 38.460 0.120 0.000 0.981 150 Y HN 0.144 nan 8.280 nan 0.000 0.507 151 K N 0.289 120.778 120.400 0.149 0.000 2.009 151 K HA -0.246 4.074 4.320 -0.001 0.000 0.210 151 K C 2.294 178.910 176.600 0.026 0.000 1.049 151 K CA 1.489 57.830 56.287 0.090 0.000 0.929 151 K CB -0.428 32.111 32.500 0.065 0.000 0.714 151 K HN 0.253 nan 8.250 nan 0.000 0.440 152 A N 0.482 123.294 122.820 -0.014 0.000 1.908 152 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 152 A C 1.979 179.589 177.584 0.043 0.000 1.181 152 A CA 1.387 53.425 52.037 0.002 0.000 0.627 152 A CB -0.763 18.235 19.000 -0.004 0.000 0.818 152 A HN 0.386 nan 8.150 nan 0.000 0.445 153 F N 0.165 119.849 119.950 -0.443 0.000 2.186 153 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 153 F C 2.317 177.732 175.800 -0.643 0.000 1.090 153 F CA 1.198 58.729 58.000 -0.781 0.000 1.307 153 F CB -0.971 37.107 39.000 -1.537 0.000 1.019 153 F HN 0.351 nan 8.300 nan 0.000 0.489 154 E N 0.163 120.257 120.200 -0.177 0.000 2.085 154 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 154 E C 2.287 178.927 176.600 0.068 0.000 0.994 154 E CA 1.527 58.017 56.400 0.149 0.000 0.801 154 E CB -0.278 29.570 29.700 0.247 0.000 0.743 154 E HN 0.361 nan 8.360 nan 0.000 0.453 155 I N 0.829 121.408 120.570 0.017 0.000 2.406 155 I HA -0.089 4.080 4.170 -0.001 0.000 0.249 155 I C 1.209 177.308 176.117 -0.029 0.000 1.122 155 I CA -0.068 61.234 61.300 0.003 0.000 1.431 155 I CB -0.138 37.859 38.000 -0.004 0.000 1.087 155 I HN -0.005 nan 8.210 nan 0.000 0.424 156 A N 0.611 123.389 122.820 -0.069 0.000 2.425 156 A HA 0.169 4.488 4.320 -0.001 0.000 0.242 156 A C 1.438 178.970 177.584 -0.087 0.000 1.077 156 A CA 0.484 52.458 52.037 -0.106 0.000 0.781 156 A CB 0.257 19.146 19.000 -0.185 0.000 1.020 156 A HN 0.387 nan 8.150 nan 0.000 0.494 157 S N 1.432 117.091 115.700 -0.068 0.000 2.412 157 S HA 0.038 4.507 4.470 -0.001 0.000 0.223 157 S C 0.487 175.058 174.600 -0.048 0.000 1.048 157 S CA 0.642 58.820 58.200 -0.035 0.000 0.954 157 S CB -0.359 62.835 63.200 -0.009 0.000 0.840 157 S HN 0.733 nan 8.310 nan 0.000 0.503 158 N N 0.801 119.464 118.700 -0.061 0.000 2.372 158 N HA 0.611 5.351 4.740 -0.001 0.000 0.291 158 N C -1.060 174.358 175.510 -0.152 0.000 1.024 158 N CA -0.631 52.385 53.050 -0.056 0.000 0.873 158 N CB 1.559 40.078 38.487 0.054 0.000 1.206 158 N HN 0.218 nan 8.380 nan 0.000 0.486 159 R N 0.596 120.956 120.500 -0.233 0.000 2.803 159 R HA 0.709 5.049 4.340 -0.001 0.000 0.276 159 R C -1.039 175.186 176.300 -0.125 0.000 0.978 159 R CA -0.903 54.921 56.100 -0.460 0.000 0.939 159 R CB 2.106 31.733 30.300 -1.121 0.000 1.179 159 R HN 0.396 nan 8.270 nan 0.000 0.472 160 S N 1.576 117.280 115.700 0.006 0.000 2.541 160 S HA 0.691 5.161 4.470 -0.001 0.000 0.280 160 S C -1.805 172.956 174.600 0.268 0.000 1.112 160 S CA -0.606 57.758 58.200 0.273 0.000 0.925 160 S CB 0.912 64.362 63.200 0.416 0.000 1.067 160 S HN 0.481 nan 8.310 nan 0.000 0.479 161 F N 3.308 123.286 119.950 0.046 0.000 2.588 161 F HA 0.424 4.951 4.527 -0.000 0.000 0.318 161 F C -1.205 174.558 175.800 -0.062 0.000 1.155 161 F CA -0.601 57.339 58.000 -0.101 0.000 0.967 161 F CB 1.497 40.512 39.000 0.025 0.000 1.236 161 F HN 0.556 nan 8.300 nan 0.000 0.455 162 D N 3.768 123.744 120.400 -0.707 0.000 2.349 162 D HA 0.149 4.788 4.640 -0.001 0.000 0.232 162 D C 1.145 177.013 176.300 -0.720 0.000 1.071 162 D CA 0.095 53.860 54.000 -0.390 0.000 0.832 162 D CB 2.087 42.823 40.800 -0.108 0.000 1.086 162 D HN 0.763 nan 8.370 nan 0.000 0.504 163 T N 1.671 116.030 114.554 -0.325 0.000 2.699 163 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 163 T C 1.013 175.668 174.700 -0.075 0.000 1.036 163 T CA 0.425 62.456 62.100 -0.115 0.000 1.147 163 T CB -0.300 68.617 68.868 0.082 0.000 0.862 163 T HN 0.546 nan 8.240 nan 0.000 0.446 164 N N 1.705 120.373 118.700 -0.053 0.000 2.696 164 N HA -0.118 4.622 4.740 -0.001 0.000 0.271 164 N C -0.756 174.802 175.510 0.080 0.000 0.997 164 N CA 0.361 53.408 53.050 -0.005 0.000 0.801 164 N CB -1.579 36.863 38.487 -0.076 0.000 0.913 164 N HN 0.669 nan 8.380 nan 0.000 0.557 165 I N 1.361 122.025 120.570 0.157 0.000 2.496 165 I HA 0.035 4.204 4.170 -0.001 0.000 0.285 165 I C 0.845 177.107 176.117 0.243 0.000 1.080 165 I CA 0.056 61.529 61.300 0.289 0.000 1.404 165 I CB 0.575 38.711 38.000 0.228 0.000 1.403 165 I HN -0.116 nan 8.210 nan 0.000 0.539 166 R N 7.570 128.253 120.500 0.306 0.000 2.358 166 R HA 0.304 4.644 4.340 -0.001 0.000 0.309 166 R C 0.377 176.846 176.300 0.283 0.000 1.026 166 R CA -0.559 55.662 56.100 0.201 0.000 0.909 166 R CB 1.108 31.441 30.300 0.056 0.000 1.153 166 R HN 0.714 nan 8.270 nan 0.000 0.515 167 L N 1.556 122.921 121.223 0.236 0.000 2.549 167 L HA -0.090 4.249 4.340 -0.001 0.000 0.229 167 L C 1.723 178.705 176.870 0.187 0.000 1.158 167 L CA 1.300 56.268 54.840 0.213 0.000 0.842 167 L CB -0.149 41.988 42.059 0.129 0.000 0.952 167 L HN 0.349 nan 8.230 nan 0.000 0.452 168 K N -0.098 120.410 120.400 0.181 0.000 2.432 168 K HA 0.020 4.340 4.320 -0.001 0.000 0.196 168 K C 1.748 178.405 176.600 0.096 0.000 1.038 168 K CA 0.659 57.042 56.287 0.160 0.000 0.986 168 K CB 0.230 32.880 32.500 0.249 0.000 0.782 168 K HN 0.353 nan 8.250 nan 0.000 0.485 169 L N -0.572 120.687 121.223 0.060 0.000 2.425 169 L HA 0.148 4.488 4.340 -0.001 0.000 0.215 169 L C 0.188 177.092 176.870 0.057 0.000 1.065 169 L CA -0.241 54.540 54.840 -0.098 0.000 0.842 169 L CB 0.107 41.935 42.059 -0.384 0.000 1.033 169 L HN 0.182 nan 8.230 nan 0.000 0.474 170 W N -0.955 120.331 121.300 -0.023 0.000 3.066 170 W HA 0.513 5.172 4.660 -0.001 0.000 0.330 170 W C -0.328 176.193 176.519 0.003 0.000 1.253 170 W CA -2.188 55.151 57.345 -0.011 0.000 1.187 170 W CB -0.170 29.283 29.460 -0.012 0.000 1.434 170 W HN -0.089 nan 8.180 nan 0.000 0.572 171 S N 0.740 116.521 115.700 0.135 0.000 2.593 171 S HA 0.468 4.937 4.470 -0.001 0.000 0.269 171 S C 1.260 175.768 174.600 -0.152 0.000 1.334 171 S CA 0.340 58.541 58.200 0.001 0.000 1.015 171 S CB 1.261 64.457 63.200 -0.006 0.000 0.912 171 S HN 1.401 nan 8.310 nan 0.000 0.541 172 A N 1.515 124.271 122.820 -0.106 0.000 1.903 172 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 172 A C 2.190 179.654 177.584 -0.200 0.000 1.191 172 A CA 2.114 54.064 52.037 -0.144 0.000 0.638 172 A CB -1.418 17.541 19.000 -0.068 0.000 0.823 172 A HN 1.099 nan 8.150 nan 0.000 0.451 173 E N -0.172 119.939 120.200 -0.148 0.000 2.106 173 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 173 E C 1.868 178.352 176.600 -0.194 0.000 0.984 173 E CA 1.492 57.810 56.400 -0.137 0.000 0.806 173 E CB -0.336 29.316 29.700 -0.079 0.000 0.750 173 E HN 0.681 nan 8.360 nan 0.000 0.458 174 E N 0.935 120.996 120.200 -0.232 0.000 2.072 174 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 174 E C 2.009 178.225 176.600 -0.640 0.000 0.985 174 E CA 1.491 57.730 56.400 -0.269 0.000 0.801 174 E CB -0.346 29.300 29.700 -0.090 0.000 0.750 174 E HN 0.385 nan 8.360 nan 0.000 0.452 175 A N 1.448 123.600 122.820 -1.113 0.000 1.865 175 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 175 A C 2.190 179.388 177.584 -0.645 0.000 1.191 175 A CA 2.126 53.235 52.037 -1.546 0.000 0.623 175 A CB -0.763 17.505 19.000 -1.221 0.000 0.826 175 A HN 0.315 nan 8.150 nan 0.000 0.444 176 K N -0.490 119.685 120.400 -0.376 0.000 1.991 176 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 176 K C 2.358 178.865 176.600 -0.155 0.000 1.049 176 K CA 1.808 57.984 56.287 -0.185 0.000 0.932 176 K CB -0.282 32.141 32.500 -0.129 0.000 0.717 176 K HN 0.416 nan 8.250 nan 0.000 0.441 177 R N 0.478 120.880 120.500 -0.165 0.000 2.097 177 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 177 R C 2.145 178.400 176.300 -0.076 0.000 1.135 177 R CA 2.091 58.129 56.100 -0.103 0.000 0.934 177 R CB -0.131 30.117 30.300 -0.086 0.000 0.846 177 R HN 0.264 nan 8.270 nan 0.000 0.431 178 E N 0.387 120.532 120.200 -0.092 0.000 2.077 178 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 178 E C 2.110 178.732 176.600 0.038 0.000 0.989 178 E CA 1.280 57.703 56.400 0.039 0.000 0.800 178 E CB -0.176 29.649 29.700 0.209 0.000 0.746 178 E HN 0.498 nan 8.360 nan 0.000 0.452 179 I N 0.715 121.273 120.570 -0.020 0.000 2.252 179 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 179 I C 2.414 178.452 176.117 -0.131 0.000 1.102 179 I CA 0.654 61.933 61.300 -0.035 0.000 1.385 179 I CB -0.178 37.867 38.000 0.075 0.000 1.064 179 I HN 0.029 nan 8.210 nan 0.000 0.414 180 L N 0.317 121.475 121.223 -0.109 0.000 2.046 180 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 180 L C 2.608 179.388 176.870 -0.151 0.000 1.077 180 L CA 1.386 56.129 54.840 -0.161 0.000 0.747 180 L CB -0.633 41.372 42.059 -0.089 0.000 0.896 180 L HN 0.176 nan 8.230 nan 0.000 0.432 181 K N 0.003 120.361 120.400 -0.070 0.000 2.034 181 K HA -0.263 4.056 4.320 -0.001 0.000 0.214 181 K C 2.125 178.693 176.600 -0.053 0.000 1.051 181 K CA 1.771 58.047 56.287 -0.018 0.000 0.931 181 K CB -0.400 32.141 32.500 0.069 0.000 0.715 181 K HN 0.108 nan 8.250 nan 0.000 0.446 182 L N 1.391 122.559 121.223 -0.092 0.000 2.056 182 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 182 L C 2.071 178.835 176.870 -0.177 0.000 1.078 182 L CA 1.325 56.056 54.840 -0.183 0.000 0.749 182 L CB -0.210 41.639 42.059 -0.351 0.000 0.901 182 L HN 0.157 nan 8.230 nan 0.000 0.433 183 L N -1.432 119.621 121.223 -0.283 0.000 2.131 183 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 183 L C 2.409 179.161 176.870 -0.197 0.000 1.092 183 L CA 1.214 55.842 54.840 -0.353 0.000 0.759 183 L CB -0.627 40.987 42.059 -0.743 0.000 0.903 183 L HN 0.247 nan 8.230 nan 0.000 0.435 184 S N -0.630 114.971 115.700 -0.164 0.000 2.371 184 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 184 S C 1.984 176.550 174.600 -0.057 0.000 1.029 184 S CA 0.894 59.110 58.200 0.028 0.000 0.978 184 S CB -0.064 63.144 63.200 0.014 0.000 0.833 184 S HN 0.292 nan 8.310 nan 0.000 0.466 185 K N 0.009 120.268 120.400 -0.234 0.000 2.155 185 K HA 0.073 4.392 4.320 -0.001 0.000 0.203 185 K C -0.674 175.531 176.600 -0.659 0.000 1.052 185 K CA 0.796 56.755 56.287 -0.546 0.000 0.948 185 K CB 0.122 32.088 32.500 -0.890 0.000 0.728 185 K HN 0.334 nan 8.250 nan 0.000 0.448 186 F N 0.599 120.548 119.950 -0.003 0.000 2.553 186 F HA 0.192 4.719 4.527 -0.001 0.000 0.335 186 F C 0.127 175.937 175.800 0.016 0.000 1.148 186 F CA -1.115 56.882 58.000 -0.004 0.000 0.963 186 F CB 1.153 40.139 39.000 -0.023 0.000 1.217 186 F HN -0.005 nan 8.300 nan 0.000 0.441 187 H N 4.951 124.102 119.070 0.135 0.000 2.886 187 H HA 0.311 4.866 4.556 -0.001 0.000 0.329 187 H C -0.799 174.544 175.328 0.025 0.000 1.044 187 H CA 0.119 56.222 56.048 0.091 0.000 1.456 187 H CB 0.834 30.630 29.762 0.057 0.000 1.464 187 H HN 0.619 nan 8.280 nan 0.000 0.573 188 L N 5.485 126.418 121.223 -0.483 0.000 2.325 188 L HA 0.165 4.505 4.340 -0.001 0.000 0.279 188 L C 1.728 178.326 176.870 -0.453 0.000 1.054 188 L CA -0.411 54.220 54.840 -0.347 0.000 0.804 188 L CB 1.571 43.535 42.059 -0.159 0.000 1.200 188 L HN 0.631 nan 8.230 nan 0.000 0.436 189 K N 2.215 122.456 120.400 -0.265 0.000 2.076 189 K HA 0.091 4.411 4.320 -0.001 0.000 0.204 189 K C -0.260 175.981 176.600 -0.597 0.000 1.051 189 K CA 0.967 57.027 56.287 -0.379 0.000 0.949 189 K CB 0.304 32.600 32.500 -0.339 0.000 0.726 189 K HN 0.364 nan 8.250 nan 0.000 0.443 190 F N 0.831 120.760 119.950 -0.036 0.000 2.529 190 F HA 0.356 4.883 4.527 -0.000 0.000 0.320 190 F C -0.726 175.104 175.800 0.049 0.000 1.118 190 F CA -1.266 56.756 58.000 0.036 0.000 0.915 190 F CB 1.686 40.751 39.000 0.108 0.000 1.161 190 F HN -0.192 nan 8.300 nan 0.000 0.445 191 L N 4.918 126.269 121.223 0.214 0.000 2.325 191 L HA 0.697 5.037 4.340 -0.001 0.000 0.281 191 L C -1.210 175.729 176.870 0.115 0.000 1.004 191 L CA -0.385 54.524 54.840 0.115 0.000 0.823 191 L CB 1.020 43.047 42.059 -0.054 0.000 1.236 191 L HN 0.509 nan 8.230 nan 0.000 0.415 192 I N 5.008 125.645 120.570 0.113 0.000 2.362 192 I HA 0.640 4.809 4.170 -0.001 0.000 0.289 192 I C 0.213 176.350 176.117 0.033 0.000 0.994 192 I CA 0.068 61.425 61.300 0.096 0.000 1.158 192 I CB 1.847 39.960 38.000 0.188 0.000 1.315 192 I HN 0.690 nan 8.210 nan 0.000 0.451 193 T N 3.441 118.013 114.554 0.030 0.000 2.645 193 T HA 0.564 4.914 4.350 -0.001 0.000 0.300 193 T C -2.114 172.634 174.700 0.079 0.000 1.210 193 T CA -0.474 61.644 62.100 0.030 0.000 1.034 193 T CB 1.464 70.304 68.868 -0.047 0.000 1.537 193 T HN 0.732 nan 8.240 nan 0.000 0.492 194 D N -1.432 119.031 120.400 0.104 0.000 2.664 194 D HA 0.329 4.968 4.640 -0.001 0.000 0.292 194 D C 1.109 177.489 176.300 0.134 0.000 1.214 194 D CA 0.171 54.239 54.000 0.114 0.000 0.932 194 D CB 0.301 41.156 40.800 0.091 0.000 1.420 194 D HN 0.555 nan 8.370 nan 0.000 0.471 195 T N -3.253 111.370 114.554 0.115 0.000 2.915 195 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 195 T C 0.834 175.586 174.700 0.088 0.000 1.071 195 T CA 1.214 63.376 62.100 0.102 0.000 1.132 195 T CB -0.387 68.528 68.868 0.079 0.000 0.878 195 T HN 0.315 nan 8.240 nan 0.000 0.479 196 D N 1.868 122.318 120.400 0.084 0.000 2.097 196 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 196 D C 1.754 178.105 176.300 0.086 0.000 0.984 196 D CA 1.314 55.359 54.000 0.075 0.000 0.826 196 D CB -0.317 40.526 40.800 0.072 0.000 0.973 196 D HN 0.402 nan 8.370 nan 0.000 0.460 197 D N 0.058 120.524 120.400 0.110 0.000 2.183 197 D HA -0.028 4.611 4.640 -0.001 0.000 0.203 197 D C 2.119 178.523 176.300 0.174 0.000 0.969 197 D CA 0.482 54.560 54.000 0.130 0.000 0.842 197 D CB -0.206 40.675 40.800 0.135 0.000 0.957 197 D HN -0.031 nan 8.370 nan 0.000 0.484 198 S N 0.446 116.270 115.700 0.206 0.000 2.356 198 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 198 S C 1.823 176.466 174.600 0.072 0.000 1.032 198 S CA 1.298 59.624 58.200 0.210 0.000 1.005 198 S CB -0.069 63.252 63.200 0.201 0.000 0.867 198 S HN 0.121 nan 8.310 nan 0.000 0.449 199 K N 1.596 122.030 120.400 0.057 0.000 2.063 199 K HA -0.012 4.308 4.320 -0.001 0.000 0.208 199 K C 1.717 178.324 176.600 0.013 0.000 1.048 199 K CA 1.438 57.738 56.287 0.022 0.000 0.928 199 K CB -0.546 31.970 32.500 0.026 0.000 0.713 199 K HN 0.370 nan 8.250 nan 0.000 0.442 200 I N -0.084 120.502 120.570 0.028 0.000 2.252 200 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 200 I C 2.050 178.163 176.117 -0.006 0.000 1.102 200 I CA 1.105 62.406 61.300 0.003 0.000 1.385 200 I CB -0.108 37.890 38.000 -0.002 0.000 1.064 200 I HN 0.115 nan 8.210 nan 0.000 0.414 201 I N -0.226 120.367 120.570 0.039 0.000 2.584 201 I HA -0.149 4.020 4.170 -0.001 0.000 0.255 201 I C 1.752 177.859 176.117 -0.017 0.000 1.145 201 I CA 1.162 62.490 61.300 0.046 0.000 1.462 201 I CB 0.144 38.270 38.000 0.211 0.000 1.102 201 I HN 0.149 nan 8.210 nan 0.000 0.433 202 L N -0.577 120.610 121.223 -0.059 0.000 2.920 202 L HA 0.388 4.727 4.340 -0.001 0.000 0.257 202 L C 1.372 178.188 176.870 -0.089 0.000 1.150 202 L CA 0.292 55.054 54.840 -0.130 0.000 0.959 202 L CB 0.564 42.447 42.059 -0.292 0.000 1.321 202 L HN 0.335 nan 8.230 nan 0.000 0.555 203 G N 1.243 110.010 108.800 -0.055 0.000 2.168 203 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 203 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 203 G C -0.025 174.849 174.900 -0.043 0.000 0.997 203 G CA 0.577 45.652 45.100 -0.042 0.000 0.708 203 G HN 0.354 nan 8.290 nan 0.000 0.520 204 E N -0.100 120.069 120.200 -0.051 0.000 2.241 204 E HA 0.655 5.005 4.350 -0.001 0.000 0.263 204 E C 0.782 177.369 176.600 -0.022 0.000 0.882 204 E CA -0.086 56.284 56.400 -0.050 0.000 0.769 204 E CB 1.213 30.859 29.700 -0.090 0.000 1.185 204 E HN 0.345 nan 8.360 nan 0.000 0.415 205 S N 1.945 117.642 115.700 -0.005 0.000 2.523 205 S HA 0.112 4.582 4.470 -0.001 0.000 0.217 205 S C 0.475 175.087 174.600 0.020 0.000 0.996 205 S CA -0.263 57.948 58.200 0.018 0.000 0.921 205 S CB -0.049 63.162 63.200 0.019 0.000 0.829 205 S HN 0.458 nan 8.310 nan 0.000 0.495 206 D N 3.042 123.444 120.400 0.004 0.000 2.383 206 D HA 0.282 4.921 4.640 -0.001 0.000 0.252 206 D C -1.558 174.755 176.300 0.022 0.000 1.166 206 D CA -1.793 52.213 54.000 0.009 0.000 0.879 206 D CB 1.223 42.021 40.800 -0.004 0.000 1.164 206 D HN -0.032 nan 8.370 nan 0.000 0.462 207 P HA -0.136 nan 4.420 nan 0.000 0.214 207 P C 0.586 177.919 177.300 0.054 0.000 1.163 207 P CA 0.978 64.148 63.100 0.117 0.000 0.889 207 P CB 0.198 32.013 31.700 0.191 0.000 0.790 208 D N -0.603 119.847 120.400 0.083 0.000 2.117 208 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 208 D C 1.834 178.075 176.300 -0.098 0.000 0.987 208 D CA 1.205 55.214 54.000 0.015 0.000 0.829 208 D CB -0.457 40.398 40.800 0.092 0.000 0.961 208 D HN 0.232 nan 8.370 nan 0.000 0.460 209 K N 0.375 120.737 120.400 -0.065 0.000 2.103 209 K HA 0.049 4.369 4.320 -0.001 0.000 0.204 209 K C 2.109 178.625 176.600 -0.140 0.000 1.052 209 K CA 0.886 57.120 56.287 -0.087 0.000 0.945 209 K CB -0.004 32.458 32.500 -0.063 0.000 0.722 209 K HN 0.021 nan 8.250 nan 0.000 0.443 210 A N 1.690 124.429 122.820 -0.136 0.000 1.902 210 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 210 A C 2.391 179.872 177.584 -0.172 0.000 1.181 210 A CA 1.825 53.745 52.037 -0.195 0.000 0.623 210 A CB -0.642 18.331 19.000 -0.046 0.000 0.818 210 A HN 0.316 nan 8.150 nan 0.000 0.443 211 A N -0.039 122.663 122.820 -0.197 0.000 1.902 211 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 211 A C 2.113 179.592 177.584 -0.175 0.000 1.181 211 A CA 2.178 54.033 52.037 -0.303 0.000 0.623 211 A CB -0.502 17.758 19.000 -1.233 0.000 0.818 211 A HN 0.587 nan 8.150 nan 0.000 0.443 212 K N -0.238 120.047 120.400 -0.191 0.000 2.032 212 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 212 K C 2.111 178.656 176.600 -0.092 0.000 1.048 212 K CA 1.564 57.785 56.287 -0.111 0.000 0.927 212 K CB -0.393 32.052 32.500 -0.092 0.000 0.712 212 K HN 0.347 nan 8.250 nan 0.000 0.441 213 A N 0.259 122.993 122.820 -0.144 0.000 1.902 213 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 213 A C 2.010 179.559 177.584 -0.058 0.000 1.181 213 A CA 1.286 53.227 52.037 -0.161 0.000 0.623 213 A CB -0.833 18.002 19.000 -0.275 0.000 0.818 213 A HN 0.438 nan 8.150 nan 0.000 0.443 214 F N 1.100 121.082 119.950 0.053 0.000 2.365 214 F HA -0.151 4.376 4.527 -0.001 0.000 0.300 214 F C 2.750 178.606 175.800 0.093 0.000 1.090 214 F CA 0.794 58.889 58.000 0.158 0.000 1.408 214 F CB 0.025 39.090 39.000 0.108 0.000 1.060 214 F HN 0.383 nan 8.300 nan 0.000 0.534 215 S N -0.858 114.940 115.700 0.163 0.000 2.469 215 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 215 S C 1.421 176.045 174.600 0.040 0.000 0.998 215 S CA 1.252 59.509 58.200 0.094 0.000 0.957 215 S CB -0.393 62.836 63.200 0.047 0.000 0.764 215 S HN 0.288 nan 8.310 nan 0.000 0.514 216 D N 0.458 120.795 120.400 -0.104 0.000 2.312 216 D HA 0.020 4.659 4.640 -0.001 0.000 0.211 216 D C 0.832 177.023 176.300 -0.181 0.000 0.964 216 D CA 0.966 54.816 54.000 -0.252 0.000 0.877 216 D CB -0.117 40.360 40.800 -0.538 0.000 0.924 216 D HN 0.686 nan 8.370 nan 0.000 0.515 217 Y N -0.518 119.878 120.300 0.159 0.000 2.444 217 Y HA 0.436 4.986 4.550 -0.001 0.000 0.252 217 Y C 0.795 176.606 175.900 -0.148 0.000 1.091 217 Y CA -0.346 57.820 58.100 0.109 0.000 1.276 217 Y CB 0.922 39.440 38.460 0.097 0.000 1.170 217 Y HN -0.181 nan 8.280 nan 0.000 0.517 218 A N 0.272 123.106 122.820 0.025 0.000 2.449 218 A HA 0.372 4.691 4.320 -0.001 0.000 0.302 218 A C 0.403 177.967 177.584 -0.032 0.000 1.048 218 A CA -0.558 51.378 52.037 -0.167 0.000 0.708 218 A CB 1.613 20.598 19.000 -0.025 0.000 1.274 218 A HN 0.231 nan 8.150 nan 0.000 0.410 219 E N 1.342 121.482 120.200 -0.099 0.000 2.051 219 E HA 0.055 4.405 4.350 -0.001 0.000 0.189 219 E C -0.275 176.344 176.600 0.033 0.000 0.979 219 E CA 0.946 57.362 56.400 0.027 0.000 0.803 219 E CB 0.061 29.751 29.700 -0.016 0.000 0.761 219 E HN 0.680 nan 8.360 nan 0.000 0.451 220 I N 1.423 121.962 120.570 -0.051 0.000 2.436 220 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 220 I C -0.814 175.416 176.117 0.189 0.000 1.010 220 I CA -0.563 60.799 61.300 0.104 0.000 1.098 220 I CB 2.114 40.135 38.000 0.035 0.000 1.266 220 I HN -0.012 nan 8.210 nan 0.000 0.434 221 I N 6.620 127.350 120.570 0.266 0.000 2.389 221 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 221 I C -0.640 175.624 176.117 0.245 0.000 0.999 221 I CA -0.817 60.629 61.300 0.242 0.000 1.129 221 I CB 1.876 40.023 38.000 0.246 0.000 1.288 221 I HN 0.155 nan 8.210 nan 0.000 0.444 222 V N 7.151 127.136 119.914 0.118 0.000 2.318 222 V HA 0.286 4.405 4.120 -0.001 0.000 0.271 222 V C 0.048 176.194 176.094 0.087 0.000 1.030 222 V CA -0.436 61.863 62.300 -0.001 0.000 0.844 222 V CB 1.263 32.934 31.823 -0.253 0.000 1.015 222 V HN 0.632 nan 8.190 nan 0.000 0.460 223 M N 6.506 126.210 119.600 0.173 0.000 2.152 223 M HA 0.401 4.880 4.480 -0.001 0.000 0.354 223 M C -0.088 176.294 176.300 0.137 0.000 1.173 223 M CA -0.176 55.247 55.300 0.205 0.000 1.110 223 M CB -0.024 32.797 32.600 0.368 0.000 1.366 223 M HN 0.436 nan 8.290 nan 0.000 0.415 224 K N 3.684 124.141 120.400 0.096 0.000 2.326 224 K HA 0.264 4.584 4.320 -0.001 0.000 0.275 224 K C 0.266 176.922 176.600 0.094 0.000 1.018 224 K CA -0.049 56.284 56.287 0.077 0.000 0.962 224 K CB 0.879 33.413 32.500 0.057 0.000 0.953 224 K HN 0.748 nan 8.250 nan 0.000 0.475 225 L N 1.455 122.734 121.223 0.093 0.000 2.731 225 L HA 0.220 4.560 4.340 -0.001 0.000 0.240 225 L C 0.951 177.866 176.870 0.075 0.000 1.120 225 L CA 0.010 54.905 54.840 0.090 0.000 0.913 225 L CB 0.241 42.364 42.059 0.106 0.000 1.213 225 L HN 1.069 nan 8.230 nan 0.000 0.515 226 G N 0.624 109.467 108.800 0.072 0.000 2.451 226 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.208 226 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.208 226 G C -2.215 172.725 174.900 0.067 0.000 1.248 226 G CA -0.300 44.839 45.100 0.065 0.000 0.989 226 G HN -0.044 nan 8.290 nan 0.000 0.559 227 P HA -0.038 nan 4.420 nan 0.000 0.217 227 P C 1.721 179.063 177.300 0.070 0.000 1.148 227 P CA 2.125 65.264 63.100 0.065 0.000 0.828 227 P CB -0.120 31.615 31.700 0.058 0.000 0.783 228 K N -1.296 119.152 120.400 0.080 0.000 2.555 228 K HA 0.226 4.545 4.320 -0.001 0.000 0.193 228 K C 1.052 177.749 176.600 0.161 0.000 1.032 228 K CA 0.966 57.320 56.287 0.111 0.000 1.004 228 K CB -0.297 32.266 32.500 0.105 0.000 0.804 228 K HN 0.202 nan 8.250 nan 0.000 0.496 229 G N 0.548 109.415 108.800 0.112 0.000 2.317 229 G HA2 0.236 4.196 3.960 -0.001 0.000 0.196 229 G HA3 0.236 4.196 3.960 -0.001 0.000 0.196 229 G C -1.419 173.533 174.900 0.087 0.000 1.255 229 G CA -0.441 44.692 45.100 0.055 0.000 1.243 229 G HN 0.654 nan 8.290 nan 0.000 0.535 230 A N -1.199 121.659 122.820 0.063 0.000 2.608 230 A HA 0.814 5.133 4.320 -0.001 0.000 0.292 230 A C -1.283 176.345 177.584 0.073 0.000 1.066 230 A CA -0.172 51.909 52.037 0.072 0.000 0.676 230 A CB 1.069 20.071 19.000 0.004 0.000 1.277 230 A HN 1.509 nan 8.150 nan 0.000 0.413 231 I N 0.785 121.400 120.570 0.075 0.000 2.509 231 I HA 0.536 4.705 4.170 -0.001 0.000 0.293 231 I C -0.495 175.586 176.117 -0.061 0.000 1.020 231 I CA -1.086 60.200 61.300 -0.024 0.000 1.088 231 I CB 2.138 40.091 38.000 -0.078 0.000 1.267 231 I HN 0.396 nan 8.210 nan 0.000 0.430 232 V N 4.786 124.660 119.914 -0.067 0.000 2.481 232 V HA 0.395 4.515 4.120 -0.001 0.000 0.286 232 V C -0.967 175.123 176.094 -0.006 0.000 1.042 232 V CA -0.766 61.557 62.300 0.038 0.000 0.928 232 V CB 0.691 32.612 31.823 0.164 0.000 0.986 232 V HN 0.441 nan 8.190 nan 0.000 0.462 233 Y N 4.865 125.343 120.300 0.297 0.000 2.341 233 Y HA 0.746 5.296 4.550 -0.001 0.000 0.338 233 Y C -0.367 175.768 175.900 0.391 0.000 0.965 233 Y CA -0.711 57.566 58.100 0.295 0.000 1.108 233 Y CB 1.802 40.373 38.460 0.186 0.000 1.180 233 Y HN 0.794 nan 8.280 nan 0.000 0.458 234 Y N -0.312 120.134 120.300 0.244 0.000 2.521 234 Y HA 0.441 4.990 4.550 -0.001 0.000 0.328 234 Y C -0.517 175.469 175.900 0.143 0.000 1.151 234 Y CA -2.538 55.671 58.100 0.180 0.000 1.054 234 Y CB 1.012 39.582 38.460 0.184 0.000 1.338 234 Y HN 0.557 nan 8.280 nan 0.000 0.453 235 D N 2.507 122.916 120.400 0.015 0.000 2.708 235 D HA -0.112 4.528 4.640 -0.001 0.000 0.236 235 D C 1.201 177.414 176.300 -0.145 0.000 1.146 235 D CA 2.546 56.503 54.000 -0.071 0.000 0.662 235 D CB -1.170 39.595 40.800 -0.059 0.000 1.059 235 D HN 2.000 nan 8.370 nan 0.000 0.428 236 G N 0.075 108.833 108.800 -0.069 0.000 2.296 236 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.282 236 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.282 236 G C 0.330 175.172 174.900 -0.096 0.000 1.014 236 G CA 1.088 46.161 45.100 -0.045 0.000 0.812 236 G HN 0.613 nan 8.290 nan 0.000 0.508 237 K N -0.585 119.672 120.400 -0.238 0.000 2.281 237 K HA 0.646 4.966 4.320 -0.001 0.000 0.242 237 K C -0.228 176.301 176.600 -0.119 0.000 0.971 237 K CA -0.918 55.209 56.287 -0.265 0.000 0.834 237 K CB 2.185 34.342 32.500 -0.572 0.000 1.181 237 K HN 0.130 nan 8.250 nan 0.000 0.435 238 K N 2.056 122.440 120.400 -0.026 0.000 2.443 238 K HA 0.269 4.589 4.320 -0.001 0.000 0.252 238 K C -2.069 174.583 176.600 0.088 0.000 0.933 238 K CA -0.636 55.605 56.287 -0.077 0.000 0.792 238 K CB 1.352 33.817 32.500 -0.058 0.000 1.185 238 K HN 0.621 nan 8.250 nan 0.000 0.425 239 Y N 4.345 124.608 120.300 -0.062 0.000 2.331 239 Y HA 0.270 4.819 4.550 -0.001 0.000 0.326 239 Y C -2.034 173.887 175.900 0.035 0.000 1.020 239 Y CA -0.959 57.164 58.100 0.039 0.000 1.136 239 Y CB 1.084 39.620 38.460 0.128 0.000 1.157 239 Y HN 0.612 nan 8.280 nan 0.000 0.444 240 Y N 5.348 125.254 120.300 -0.656 0.000 2.350 240 Y HA 0.543 5.093 4.550 -0.001 0.000 0.340 240 Y C -0.483 174.889 175.900 -0.879 0.000 1.006 240 Y CA -0.115 57.640 58.100 -0.575 0.000 1.166 240 Y CB 1.022 39.300 38.460 -0.303 0.000 1.168 240 Y HN 0.595 nan 8.280 nan 0.000 0.502 241 S N 5.261 120.341 115.700 -1.033 0.000 2.474 241 S HA 0.378 4.848 4.470 -0.001 0.000 0.321 241 S C -0.697 173.334 174.600 -0.948 0.000 1.080 241 S CA -0.769 56.934 58.200 -0.829 0.000 1.106 241 S CB 0.047 63.093 63.200 -0.256 0.000 0.984 241 S HN 0.845 nan 8.310 nan 0.000 0.464 242 S N 4.079 119.180 115.700 -0.997 0.000 2.576 242 S HA 0.594 5.063 4.470 -0.001 0.000 0.276 242 S C 0.870 175.227 174.600 -0.404 0.000 1.339 242 S CA -0.439 57.345 58.200 -0.692 0.000 1.039 242 S CB 0.785 63.722 63.200 -0.438 0.000 0.902 242 S HN 0.871 nan 8.310 nan 0.000 0.516 243 G N 0.634 109.312 108.800 -0.204 0.000 2.653 243 G HA2 0.442 4.402 3.960 -0.001 0.000 0.265 243 G HA3 0.442 4.402 3.960 -0.001 0.000 0.265 243 G C -1.179 173.594 174.900 -0.211 0.000 1.237 243 G CA -0.567 44.473 45.100 -0.099 0.000 0.946 243 G HN 0.692 nan 8.290 nan 0.000 0.522 244 Y N -1.704 118.634 120.300 0.063 0.000 2.524 244 Y HA 0.426 4.975 4.550 -0.001 0.000 0.344 244 Y C 0.270 176.215 175.900 0.074 0.000 1.012 244 Y CA -0.796 57.358 58.100 0.090 0.000 1.068 244 Y CB 2.265 40.831 38.460 0.177 0.000 1.249 244 Y HN 0.429 nan 8.280 nan 0.000 0.468 245 Q N 2.741 122.675 119.800 0.223 0.000 2.361 245 Q HA 0.540 4.880 4.340 -0.001 0.000 0.250 245 Q C -1.429 174.649 176.000 0.129 0.000 1.023 245 Q CA -0.479 55.405 55.803 0.135 0.000 0.915 245 Q CB 0.374 29.163 28.738 0.086 0.000 1.238 245 Q HN 0.551 nan 8.270 nan 0.000 0.451 246 V N 1.900 121.881 119.914 0.112 0.000 3.040 246 V HA 0.826 4.945 4.120 -0.001 0.000 0.312 246 V C -2.447 173.682 176.094 0.059 0.000 1.115 246 V CA -2.376 59.976 62.300 0.087 0.000 0.998 246 V CB 1.535 33.422 31.823 0.106 0.000 1.042 246 V HN 0.758 nan 8.190 nan 0.000 0.433 247 P HA 0.259 nan 4.420 nan 0.000 0.271 247 P C -0.609 176.719 177.300 0.047 0.000 1.220 247 P CA 0.085 63.206 63.100 0.034 0.000 0.768 247 P CB 1.214 32.932 31.700 0.029 0.000 0.848 248 V N 3.765 123.703 119.914 0.040 0.000 2.333 248 V HA 0.080 4.199 4.120 -0.001 0.000 0.274 248 V C 1.529 177.720 176.094 0.161 0.000 1.028 248 V CA 0.080 62.429 62.300 0.082 0.000 0.851 248 V CB 0.887 32.747 31.823 0.062 0.000 1.000 248 V HN 0.578 nan 8.190 nan 0.000 0.456 249 E N 3.530 123.830 120.200 0.168 0.000 2.099 249 E HA 0.038 4.388 4.350 -0.001 0.000 0.191 249 E C 0.197 176.885 176.600 0.146 0.000 0.962 249 E CA 0.784 57.296 56.400 0.188 0.000 0.826 249 E CB 0.388 30.140 29.700 0.086 0.000 0.788 249 E HN 0.734 nan 8.360 nan 0.000 0.461 250 D N -1.069 119.392 120.400 0.102 0.000 2.548 250 D HA 0.018 4.657 4.640 -0.001 0.000 0.214 250 D C 0.519 176.857 176.300 0.064 0.000 1.345 250 D CA 0.133 54.165 54.000 0.053 0.000 0.945 250 D CB 1.465 42.258 40.800 -0.011 0.000 1.499 250 D HN -0.031 nan 8.370 nan 0.000 0.579 251 V N 1.002 120.969 119.914 0.088 0.000 3.078 251 V HA 0.106 4.226 4.120 -0.001 0.000 0.265 251 V C 0.896 177.026 176.094 0.060 0.000 1.122 251 V CA 0.782 63.127 62.300 0.074 0.000 1.141 251 V CB -1.197 30.677 31.823 0.086 0.000 0.735 251 V HN 0.575 nan 8.190 nan 0.000 0.498 252 T N 2.303 116.895 114.554 0.064 0.000 2.871 252 T HA 0.428 4.777 4.350 -0.001 0.000 0.296 252 T C 1.330 176.062 174.700 0.054 0.000 0.998 252 T CA 1.150 63.297 62.100 0.078 0.000 1.162 252 T CB 0.406 69.346 68.868 0.120 0.000 0.947 252 T HN 1.189 nan 8.240 nan 0.000 0.536 253 G N 2.161 110.992 108.800 0.053 0.000 2.232 253 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.226 253 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.226 253 G C 1.205 176.106 174.900 0.002 0.000 0.996 253 G CA 0.215 45.332 45.100 0.029 0.000 0.626 253 G HN 0.989 nan 8.290 nan 0.000 0.509 254 A N 0.657 123.482 122.820 0.009 0.000 1.902 254 A HA 0.314 4.633 4.320 -0.001 0.000 0.217 254 A C 2.754 180.325 177.584 -0.023 0.000 1.181 254 A CA 2.470 54.504 52.037 -0.005 0.000 0.623 254 A CB -1.012 17.998 19.000 0.017 0.000 0.818 254 A HN 1.628 nan 8.150 nan 0.000 0.443 255 G N -0.533 108.265 108.800 -0.003 0.000 2.422 255 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.218 255 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.218 255 G C 1.069 175.925 174.900 -0.073 0.000 1.140 255 G CA 1.118 46.215 45.100 -0.005 0.000 0.775 255 G HN 0.477 nan 8.290 nan 0.000 0.545 256 D N 1.055 121.393 120.400 -0.103 0.000 2.162 256 D HA 0.037 4.677 4.640 -0.001 0.000 0.203 256 D C 2.795 178.828 176.300 -0.446 0.000 0.967 256 D CA 0.993 54.786 54.000 -0.344 0.000 0.840 256 D CB -0.353 40.383 40.800 -0.108 0.000 0.972 256 D HN 0.289 nan 8.370 nan 0.000 0.482 257 A N 1.249 123.941 122.820 -0.213 0.000 1.877 257 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 257 A C 2.252 179.732 177.584 -0.173 0.000 1.186 257 A CA 0.992 52.928 52.037 -0.168 0.000 0.620 257 A CB -0.846 18.096 19.000 -0.096 0.000 0.822 257 A HN 0.272 nan 8.150 nan 0.000 0.443 258 L N -0.646 120.493 121.223 -0.140 0.000 1.988 258 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 258 L C 2.558 179.372 176.870 -0.094 0.000 1.071 258 L CA 1.762 56.552 54.840 -0.083 0.000 0.744 258 L CB -0.880 41.150 42.059 -0.049 0.000 0.893 258 L HN 0.401 nan 8.230 nan 0.000 0.433 259 G N -0.630 108.049 108.800 -0.201 0.000 2.586 259 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.218 259 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.218 259 G C 1.441 176.190 174.900 -0.250 0.000 1.216 259 G CA 0.845 45.822 45.100 -0.206 0.000 0.786 259 G HN 0.583 nan 8.290 nan 0.000 0.583 260 G N -0.384 108.005 108.800 -0.686 0.000 2.442 260 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 260 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 260 G C 1.866 176.744 174.900 -0.037 0.000 1.141 260 G CA 1.833 46.771 45.100 -0.269 0.000 0.763 260 G HN 0.435 nan 8.290 nan 0.000 0.554 261 T N 0.484 114.985 114.554 -0.088 0.000 2.812 261 T HA -0.054 4.296 4.350 -0.001 0.000 0.264 261 T C 1.902 176.567 174.700 -0.057 0.000 1.042 261 T CA 0.959 63.013 62.100 -0.077 0.000 1.140 261 T CB -0.243 68.590 68.868 -0.057 0.000 0.870 261 T HN 0.257 nan 8.240 nan 0.000 0.445 262 F N 1.918 121.800 119.950 -0.114 0.000 2.075 262 F HA -0.032 4.495 4.527 -0.001 0.000 0.297 262 F C 1.931 177.662 175.800 -0.116 0.000 1.113 262 F CA 1.163 59.108 58.000 -0.091 0.000 1.218 262 F CB -0.541 38.427 39.000 -0.054 0.000 0.984 262 F HN 0.022 nan 8.300 nan 0.000 0.472 263 L N -0.641 120.531 121.223 -0.084 0.000 2.013 263 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 263 L C 2.771 179.649 176.870 0.012 0.000 1.073 263 L CA 1.816 56.550 54.840 -0.176 0.000 0.753 263 L CB -1.154 40.945 42.059 0.067 0.000 0.890 263 L HN 0.231 nan 8.230 nan 0.000 0.432 264 S N -0.307 115.318 115.700 -0.125 0.000 2.399 264 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 264 S C 1.915 176.251 174.600 -0.440 0.000 1.022 264 S CA 0.988 58.816 58.200 -0.621 0.000 0.983 264 S CB -0.105 62.544 63.200 -0.918 0.000 0.803 264 S HN 0.285 nan 8.310 nan 0.000 0.480 265 L N -0.228 120.708 121.223 -0.478 0.000 2.240 265 L HA 0.016 4.355 4.340 -0.001 0.000 0.211 265 L C 2.193 178.770 176.870 -0.488 0.000 1.106 265 L CA 1.029 55.448 54.840 -0.702 0.000 0.793 265 L CB -0.555 40.954 42.059 -0.917 0.000 0.927 265 L HN 0.431 nan 8.230 nan 0.000 0.446 266 Y N 0.197 120.159 120.300 -0.564 0.000 2.165 266 Y HA -0.335 4.214 4.550 -0.001 0.000 0.286 266 Y C 2.171 177.820 175.900 -0.417 0.000 1.155 266 Y CA 1.812 59.604 58.100 -0.514 0.000 1.164 266 Y CB -0.384 37.697 38.460 -0.630 0.000 0.978 266 Y HN 0.083 nan 8.280 nan 0.000 0.513 267 Y N 0.041 120.308 120.300 -0.054 0.000 2.516 267 Y HA -0.010 4.539 4.550 -0.001 0.000 0.291 267 Y C 1.953 177.761 175.900 -0.154 0.000 1.131 267 Y CA 0.784 58.843 58.100 -0.068 0.000 1.281 267 Y CB -0.058 38.440 38.460 0.063 0.000 1.013 267 Y HN -0.018 nan 8.280 nan 0.000 0.554 268 K N -0.133 120.201 120.400 -0.111 0.000 2.487 268 K HA 0.100 4.420 4.320 -0.001 0.000 0.192 268 K C 1.223 177.834 176.600 0.020 0.000 1.027 268 K CA 0.736 56.982 56.287 -0.068 0.000 1.054 268 K CB -0.082 32.325 32.500 -0.154 0.000 0.824 268 K HN 0.454 nan 8.250 nan 0.000 0.510 269 G N 1.508 110.253 108.800 -0.091 0.000 2.143 269 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.249 269 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.249 269 G C 0.082 174.956 174.900 -0.044 0.000 0.981 269 G CA -0.350 44.679 45.100 -0.117 0.000 0.665 269 G HN 0.278 nan 8.290 nan 0.000 0.528 270 F N 1.422 121.192 119.950 -0.300 0.000 2.518 270 F HA 0.258 4.784 4.527 -0.001 0.000 0.359 270 F C 1.306 176.945 175.800 -0.269 0.000 1.118 270 F CA -0.499 57.328 58.000 -0.288 0.000 1.287 270 F CB 0.544 39.342 39.000 -0.336 0.000 1.132 270 F HN 0.051 nan 8.300 nan 0.000 0.587 271 E N 3.218 123.344 120.200 -0.123 0.000 2.392 271 E HA -0.052 4.297 4.350 -0.001 0.000 0.264 271 E C 0.835 177.378 176.600 -0.095 0.000 1.024 271 E CA -0.219 56.111 56.400 -0.117 0.000 0.903 271 E CB 0.926 30.549 29.700 -0.128 0.000 0.963 271 E HN 0.679 nan 8.360 nan 0.000 0.432 272 M N 2.368 121.882 119.600 -0.144 0.000 2.192 272 M HA -0.237 4.243 4.480 -0.001 0.000 0.259 272 M C 1.403 177.696 176.300 -0.013 0.000 1.071 272 M CA 1.844 57.047 55.300 -0.162 0.000 1.082 272 M CB -0.078 32.093 32.600 -0.715 0.000 1.373 272 M HN 0.422 nan 8.290 nan 0.000 0.408 273 E N -0.738 119.373 120.200 -0.148 0.000 2.072 273 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 273 E C 2.023 178.588 176.600 -0.058 0.000 0.982 273 E CA 1.199 57.389 56.400 -0.350 0.000 0.803 273 E CB -0.163 29.060 29.700 -0.794 0.000 0.755 273 E HN 0.415 nan 8.360 nan 0.000 0.453 274 K N 0.121 120.499 120.400 -0.036 0.000 2.057 274 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 274 K C 2.032 178.747 176.600 0.190 0.000 1.049 274 K CA 1.153 57.470 56.287 0.050 0.000 0.931 274 K CB -0.166 32.246 32.500 -0.147 0.000 0.714 274 K HN 0.138 nan 8.250 nan 0.000 0.440 275 A N 0.852 123.781 122.820 0.181 0.000 1.883 275 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 275 A C 2.037 179.836 177.584 0.358 0.000 1.186 275 A CA 1.406 53.523 52.037 0.132 0.000 0.624 275 A CB -0.637 18.281 19.000 -0.136 0.000 0.822 275 A HN 0.291 nan 8.150 nan 0.000 0.444 276 L N 0.067 121.580 121.223 0.484 0.000 2.017 276 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 276 L C 1.738 178.797 176.870 0.315 0.000 1.073 276 L CA 2.453 57.546 54.840 0.422 0.000 0.745 276 L CB -0.738 41.537 42.059 0.359 0.000 0.894 276 L HN 0.341 nan 8.230 nan 0.000 0.432 277 D N -1.340 119.276 120.400 0.359 0.000 2.116 277 D HA -0.249 4.390 4.640 -0.001 0.000 0.193 277 D C 2.127 178.620 176.300 0.321 0.000 0.998 277 D CA 1.648 55.850 54.000 0.335 0.000 0.836 277 D CB -0.299 40.732 40.800 0.384 0.000 0.951 277 D HN 0.356 nan 8.370 nan 0.000 0.449 278 Y N 1.040 121.421 120.300 0.135 0.000 2.200 278 Y HA -0.041 4.509 4.550 0.000 0.000 0.290 278 Y C 2.447 178.343 175.900 -0.007 0.000 1.137 278 Y CA 0.688 58.825 58.100 0.061 0.000 1.163 278 Y CB -0.804 37.704 38.460 0.080 0.000 0.988 278 Y HN -0.075 nan 8.280 nan 0.000 0.518 279 A N 0.077 123.022 122.820 0.207 0.000 1.908 279 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 279 A C 2.220 179.821 177.584 0.028 0.000 1.181 279 A CA 1.658 53.758 52.037 0.105 0.000 0.627 279 A CB -0.867 18.242 19.000 0.181 0.000 0.818 279 A HN 0.360 nan 8.150 nan 0.000 0.445 280 I N -0.053 120.550 120.570 0.054 0.000 2.286 280 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 280 I C 2.481 178.572 176.117 -0.045 0.000 1.115 280 I CA 1.221 62.542 61.300 0.036 0.000 1.392 280 I CB -1.122 36.929 38.000 0.084 0.000 1.065 280 I HN 0.153 nan 8.210 nan 0.000 0.418 281 V N 1.361 121.169 119.914 -0.177 0.000 2.343 281 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 281 V C 2.843 178.658 176.094 -0.465 0.000 1.051 281 V CA 1.759 63.694 62.300 -0.608 0.000 1.036 281 V CB -1.113 30.183 31.823 -0.877 0.000 0.654 281 V HN 0.454 nan 8.190 nan 0.000 0.451 282 A N 0.872 123.537 122.820 -0.258 0.000 1.908 282 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 282 A C 2.521 180.026 177.584 -0.132 0.000 1.181 282 A CA 2.569 54.501 52.037 -0.175 0.000 0.627 282 A CB -0.778 18.154 19.000 -0.114 0.000 0.818 282 A HN 0.704 nan 8.150 nan 0.000 0.445 283 S N -1.597 114.044 115.700 -0.099 0.000 2.436 283 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 283 S C 1.772 176.351 174.600 -0.034 0.000 1.014 283 S CA 1.517 59.684 58.200 -0.055 0.000 0.950 283 S CB -0.852 62.330 63.200 -0.030 0.000 0.784 283 S HN 0.471 nan 8.310 nan 0.000 0.504 284 T N 3.234 117.754 114.554 -0.057 0.000 2.737 284 T HA 0.124 4.473 4.350 -0.001 0.000 0.265 284 T C 1.688 176.377 174.700 -0.018 0.000 1.038 284 T CA 1.425 63.518 62.100 -0.012 0.000 1.144 284 T CB -0.526 68.316 68.868 -0.044 0.000 0.866 284 T HN 0.305 nan 8.240 nan 0.000 0.434 285 L N 0.924 122.093 121.223 -0.089 0.000 2.083 285 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 285 L C 2.534 179.392 176.870 -0.020 0.000 1.083 285 L CA 1.074 55.890 54.840 -0.040 0.000 0.752 285 L CB -0.576 41.435 42.059 -0.080 0.000 0.899 285 L HN 0.262 nan 8.230 nan 0.000 0.433 286 N N -0.054 118.626 118.700 -0.033 0.000 2.149 286 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 286 N C 1.729 177.238 175.510 -0.002 0.000 1.019 286 N CA 1.451 54.487 53.050 -0.023 0.000 0.857 286 N CB -0.019 38.451 38.487 -0.029 0.000 0.997 286 N HN 0.276 nan 8.380 nan 0.000 0.426 287 V N -1.714 118.210 119.914 0.017 0.000 3.305 287 V HA 0.000 4.120 4.120 -0.001 0.000 0.269 287 V C 1.404 177.528 176.094 0.051 0.000 1.157 287 V CA 1.132 63.457 62.300 0.042 0.000 1.157 287 V CB -0.611 31.248 31.823 0.060 0.000 0.772 287 V HN 0.291 nan 8.190 nan 0.000 0.498 288 M N 0.790 120.412 119.600 0.037 0.000 2.502 288 M HA 0.433 4.912 4.480 -0.001 0.000 0.243 288 M C 0.567 176.885 176.300 0.030 0.000 1.130 288 M CA 0.658 55.983 55.300 0.042 0.000 1.055 288 M CB 0.233 32.858 32.600 0.041 0.000 1.457 288 M HN 0.639 nan 8.290 nan 0.000 0.488 289 I N -2.933 117.642 120.570 0.008 0.000 2.934 289 I HA 0.517 4.686 4.170 -0.001 0.000 0.306 289 I C -0.708 175.376 176.117 -0.055 0.000 1.110 289 I CA -1.275 60.016 61.300 -0.015 0.000 1.019 289 I CB 1.830 39.813 38.000 -0.028 0.000 1.227 289 I HN -0.120 nan 8.210 nan 0.000 0.434 290 R N 2.521 122.977 120.500 -0.073 0.000 2.389 290 R HA 0.607 4.947 4.340 -0.001 0.000 0.295 290 R C -0.124 175.882 176.300 -0.490 0.000 1.075 290 R CA 0.206 56.215 56.100 -0.151 0.000 1.005 290 R CB 0.836 31.131 30.300 -0.009 0.000 0.987 290 R HN 1.122 nan 8.270 nan 0.000 0.452 291 G N 2.713 111.123 108.800 -0.650 0.000 3.363 291 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.685 291 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.685 291 G C -0.579 174.133 174.900 -0.314 0.000 1.199 291 G CA -0.910 43.667 45.100 -0.871 0.000 0.946 291 G HN 0.597 nan 8.290 nan 0.000 0.558 292 D N 0.732 121.024 120.400 -0.181 0.000 2.317 292 D HA 0.054 4.694 4.640 -0.001 0.000 0.211 292 D C 2.231 178.524 176.300 -0.011 0.000 0.966 292 D CA 1.370 55.340 54.000 -0.051 0.000 0.876 292 D CB 0.398 41.209 40.800 0.017 0.000 0.927 292 D HN 0.635 nan 8.370 nan 0.000 0.519 293 Q N -0.734 119.073 119.800 0.012 0.000 2.369 293 Q HA 0.091 4.430 4.340 -0.001 0.000 0.254 293 Q C 1.303 177.401 176.000 0.164 0.000 0.858 293 Q CA 0.018 55.900 55.803 0.132 0.000 0.961 293 Q CB 0.570 29.489 28.738 0.302 0.000 1.119 293 Q HN 0.025 nan 8.270 nan 0.000 0.538 294 E N 1.803 122.083 120.200 0.134 0.000 2.204 294 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 294 E C 0.708 177.364 176.600 0.093 0.000 0.990 294 E CA 1.181 57.687 56.400 0.176 0.000 0.821 294 E CB 0.078 29.860 29.700 0.136 0.000 0.750 294 E HN 0.300 nan 8.360 nan 0.000 0.477 295 N N 0.196 118.920 118.700 0.039 0.000 2.467 295 N HA 0.030 4.770 4.740 -0.001 0.000 0.278 295 N C -0.859 174.649 175.510 -0.003 0.000 1.306 295 N CA -0.146 52.916 53.050 0.019 0.000 0.905 295 N CB -0.349 38.145 38.487 0.011 0.000 1.236 295 N HN 0.006 nan 8.380 nan 0.000 0.509 296 L N 1.652 122.878 121.223 0.006 0.000 2.562 296 L HA 0.223 4.563 4.340 -0.001 0.000 0.271 296 L C -1.751 175.102 176.870 -0.029 0.000 1.167 296 L CA -1.144 53.685 54.840 -0.018 0.000 0.917 296 L CB 0.242 42.299 42.059 -0.003 0.000 1.187 296 L HN 0.113 nan 8.230 nan 0.000 0.482 297 P HA 0.161 nan 4.420 nan 0.000 0.281 297 P C -0.329 176.942 177.300 -0.048 0.000 1.249 297 P CA -0.542 62.526 63.100 -0.053 0.000 0.810 297 P CB 0.986 32.633 31.700 -0.088 0.000 1.008 298 T N -1.595 112.938 114.554 -0.035 0.000 2.788 298 T HA 0.100 4.450 4.350 -0.001 0.000 0.287 298 T C 1.402 176.093 174.700 -0.014 0.000 1.007 298 T CA -0.027 62.055 62.100 -0.030 0.000 1.005 298 T CB -0.681 68.176 68.868 -0.019 0.000 1.012 298 T HN 0.339 nan 8.240 nan 0.000 0.530 299 T N 0.229 114.788 114.554 0.008 0.000 2.684 299 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 299 T C 1.868 176.630 174.700 0.102 0.000 1.036 299 T CA 1.660 63.816 62.100 0.093 0.000 1.148 299 T CB -0.374 68.554 68.868 0.099 0.000 0.863 299 T HN 0.726 nan 8.240 nan 0.000 0.436 300 K N 0.698 121.135 120.400 0.062 0.000 2.063 300 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 300 K C 1.897 178.509 176.600 0.020 0.000 1.048 300 K CA 1.666 57.981 56.287 0.048 0.000 0.928 300 K CB -0.098 32.420 32.500 0.032 0.000 0.713 300 K HN 0.194 nan 8.250 nan 0.000 0.442 301 D N 0.643 121.045 120.400 0.002 0.000 2.117 301 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 301 D C 1.902 178.187 176.300 -0.024 0.000 0.987 301 D CA 1.191 55.188 54.000 -0.006 0.000 0.829 301 D CB -0.171 40.621 40.800 -0.013 0.000 0.961 301 D HN 0.288 nan 8.370 nan 0.000 0.460 302 I N 0.912 121.427 120.570 -0.092 0.000 2.163 302 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 302 I C 2.330 178.309 176.117 -0.231 0.000 1.085 302 I CA 1.221 62.379 61.300 -0.236 0.000 1.347 302 I CB -0.234 37.546 38.000 -0.366 0.000 1.044 302 I HN -0.035 nan 8.210 nan 0.000 0.408 303 E N 0.318 120.424 120.200 -0.156 0.000 2.085 303 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 303 E C 2.138 178.734 176.600 -0.005 0.000 0.994 303 E CA 2.080 58.442 56.400 -0.063 0.000 0.801 303 E CB -0.040 29.696 29.700 0.060 0.000 0.743 303 E HN 0.447 nan 8.360 nan 0.000 0.453 304 T N 0.657 115.219 114.554 0.012 0.000 2.652 304 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 304 T C 1.495 176.213 174.700 0.031 0.000 1.039 304 T CA 1.329 63.439 62.100 0.017 0.000 1.153 304 T CB -0.538 68.340 68.868 0.016 0.000 0.863 304 T HN 0.190 nan 8.240 nan 0.000 0.428 305 F N 1.851 121.726 119.950 -0.125 0.000 2.043 305 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 305 F C 2.023 177.731 175.800 -0.153 0.000 1.118 305 F CA 1.347 59.252 58.000 -0.158 0.000 1.202 305 F CB -0.648 38.226 39.000 -0.210 0.000 0.965 305 F HN 0.050 nan 8.300 nan 0.000 0.482 306 L N -0.137 121.214 121.223 0.214 0.000 2.046 306 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 306 L C 2.736 179.624 176.870 0.031 0.000 1.077 306 L CA 1.703 56.622 54.840 0.133 0.000 0.747 306 L CB -0.712 41.376 42.059 0.048 0.000 0.896 306 L HN 0.153 nan 8.230 nan 0.000 0.432 307 R N 0.226 120.730 120.500 0.006 0.000 2.094 307 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 307 R C 2.167 178.441 176.300 -0.044 0.000 1.137 307 R CA 1.886 57.981 56.100 -0.009 0.000 0.943 307 R CB -0.064 30.233 30.300 -0.006 0.000 0.850 307 R HN 0.400 nan 8.270 nan 0.000 0.433 308 E N -0.200 119.942 120.200 -0.095 0.000 2.158 308 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 308 E C 0.887 177.382 176.600 -0.175 0.000 0.982 308 E CA 0.517 56.838 56.400 -0.131 0.000 0.823 308 E CB -0.043 29.559 29.700 -0.162 0.000 0.766 308 E HN 0.269 nan 8.360 nan 0.000 0.468 309 M N 0.000 119.441 119.600 -0.265 0.000 2.572 309 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 309 M CA 0.000 55.133 55.300 -0.279 0.000 0.988 309 M CB 0.000 32.148 32.600 -0.753 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411