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 1mxh_1_B DATA FIRST_RESID 11 DATA SEQUENCE CPAAVITGGA RRIGHSIAVR LHQQGFRVVV HYRHSEGAAQ RLVAELNAAR DATA SEQUENCE AGSAVLCKGD LSLSSSLLDC CEDIIDCSFR AFGRCDVLVN NASAYYPTPL DATA SEQUENCE LPXXXXXXXX XXXPIDAQVA ELFGSNAVAP LFLIRAFARR QXXXXXXXSR DATA SEQUENCE NLSVVNLCDA MTDLPLPGFC VYTMAKHALG GLTRAAALEL APRHIRVNAV DATA SEQUENCE APGLSLLPPA MPQETQEEYR RKVPLGQSEA SAAQIADAIA FLVSKDAGYI DATA SEQUENCE TGTTLKVDGG LILARA 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 11 C HA 0.000 nan 4.460 nan 0.000 0.325 11 C C 0.000 174.873 174.990 -0.195 0.000 1.270 11 C CA 0.000 58.908 59.018 -0.183 0.000 1.963 11 C CB 0.000 27.623 27.740 -0.194 0.000 2.134 12 P HA 0.590 nan 4.420 nan 0.000 0.282 12 P C -1.244 176.002 177.300 -0.090 0.000 1.259 12 P CA -0.020 62.958 63.100 -0.203 0.000 0.826 12 P CB 1.390 32.890 31.700 -0.333 0.000 1.064 13 A N 0.990 123.825 122.820 0.026 0.000 2.365 13 A HA 0.752 5.068 4.320 -0.006 0.000 0.318 13 A C -0.791 176.854 177.584 0.101 0.000 1.091 13 A CA -0.695 51.317 52.037 -0.042 0.000 0.763 13 A CB 1.310 20.205 19.000 -0.175 0.000 1.248 13 A HN 0.619 nan 8.150 nan 0.000 0.442 14 A N 1.375 124.208 122.820 0.022 0.000 2.386 14 A HA 0.700 5.016 4.320 -0.006 0.000 0.311 14 A C -0.935 176.634 177.584 -0.024 0.000 1.068 14 A CA -0.470 51.525 52.037 -0.069 0.000 0.743 14 A CB 1.382 20.166 19.000 -0.360 0.000 1.258 14 A HN 1.114 nan 8.150 nan 0.000 0.429 15 V N 2.659 122.570 119.914 -0.003 0.000 2.394 15 V HA 0.401 4.517 4.120 -0.006 0.000 0.282 15 V C -0.884 175.202 176.094 -0.014 0.000 1.031 15 V CA -0.126 62.196 62.300 0.036 0.000 0.881 15 V CB 1.076 32.941 31.823 0.071 0.000 0.982 15 V HN 0.645 nan 8.190 nan 0.000 0.451 16 I N 4.505 125.086 120.570 0.019 0.000 2.405 16 I HA 0.299 4.466 4.170 -0.006 0.000 0.280 16 I C 0.680 176.827 176.117 0.050 0.000 1.027 16 I CA -0.151 61.149 61.300 0.000 0.000 1.161 16 I CB 1.726 39.722 38.000 -0.006 0.000 1.300 16 I HN 0.710 nan 8.210 nan 0.000 0.463 17 T N 1.690 116.233 114.554 -0.017 0.000 2.919 17 T HA 0.465 4.812 4.350 -0.006 0.000 0.302 17 T C 1.154 175.896 174.700 0.070 0.000 1.031 17 T CA -0.047 62.012 62.100 -0.068 0.000 1.127 17 T CB 1.094 69.798 68.868 -0.273 0.000 0.952 17 T HN 1.190 nan 8.240 nan 0.000 0.540 18 G N 1.630 110.591 108.800 0.268 0.000 2.305 18 G HA2 -0.143 3.814 3.960 -0.006 0.000 0.287 18 G HA3 -0.143 3.814 3.960 -0.006 0.000 0.287 18 G C 0.750 175.748 174.900 0.163 0.000 1.036 18 G CA 0.045 45.279 45.100 0.223 0.000 0.887 18 G HN 1.481 nan 8.290 nan 0.000 0.505 19 G N -1.046 107.858 108.800 0.173 0.000 3.233 19 G HA2 0.495 4.451 3.960 -0.006 0.000 0.227 19 G HA3 0.495 4.451 3.960 -0.006 0.000 0.227 19 G C 1.464 176.427 174.900 0.106 0.000 1.175 19 G CA 1.334 46.499 45.100 0.109 0.000 0.781 19 G HN 1.265 nan 8.290 nan 0.000 0.542 20 A N 0.347 123.251 122.820 0.141 0.000 1.968 20 A HA 0.334 4.650 4.320 -0.006 0.000 0.217 20 A C 1.535 179.247 177.584 0.212 0.000 1.169 20 A CA 0.603 52.713 52.037 0.122 0.000 0.638 20 A CB 0.131 19.173 19.000 0.069 0.000 0.812 20 A HN 0.365 nan 8.150 nan 0.000 0.446 21 R N -3.324 117.280 120.500 0.173 0.000 2.869 21 R HA 0.609 4.945 4.340 -0.006 0.000 0.263 21 R C 0.115 176.477 176.300 0.102 0.000 1.066 21 R CA -1.003 55.166 56.100 0.115 0.000 0.960 21 R CB 1.047 31.375 30.300 0.046 0.000 1.221 21 R HN 0.311 nan 8.270 nan 0.000 0.474 22 R N -0.334 120.178 120.500 0.020 0.000 3.726 22 R HA -0.324 4.013 4.340 -0.006 0.000 0.510 22 R C 1.549 177.882 176.300 0.055 0.000 0.241 22 R CA 1.702 57.812 56.100 0.016 0.000 1.592 22 R CB -1.390 28.918 30.300 0.012 0.000 0.955 22 R HN 0.627 nan 8.270 nan 0.000 0.585 23 I N 0.242 120.832 120.570 0.033 0.000 2.151 23 I HA -0.269 3.897 4.170 -0.006 0.000 0.243 23 I C 2.486 178.632 176.117 0.048 0.000 1.080 23 I CA 2.036 63.354 61.300 0.030 0.000 1.339 23 I CB -0.745 37.258 38.000 0.005 0.000 1.039 23 I HN 0.799 nan 8.210 nan 0.000 0.409 24 G N -0.571 108.264 108.800 0.058 0.000 2.432 24 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.219 24 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.219 24 G C 1.621 176.566 174.900 0.075 0.000 1.135 24 G CA 0.724 45.858 45.100 0.056 0.000 0.767 24 G HN 0.427 nan 8.290 nan 0.000 0.550 25 H N 0.785 119.861 119.070 0.010 0.000 2.333 25 H HA -0.024 4.530 4.556 -0.003 0.000 0.302 25 H C 2.684 178.012 175.328 -0.001 0.000 1.075 25 H CA 1.663 57.714 56.048 0.005 0.000 1.348 25 H CB -0.435 29.327 29.762 0.000 0.000 1.393 25 H HN 0.323 nan 8.280 nan 0.000 0.509 26 S N -0.093 115.742 115.700 0.226 0.000 2.400 26 S HA -0.085 4.381 4.470 -0.006 0.000 0.232 26 S C 2.363 176.995 174.600 0.052 0.000 1.025 26 S CA 1.236 59.522 58.200 0.143 0.000 0.993 26 S CB -0.323 62.930 63.200 0.088 0.000 0.808 26 S HN 0.424 nan 8.310 nan 0.000 0.478 27 I N 1.143 121.726 120.570 0.022 0.000 2.286 27 I HA -0.048 4.119 4.170 -0.006 0.000 0.245 27 I C 2.776 178.867 176.117 -0.044 0.000 1.104 27 I CA 0.941 62.231 61.300 -0.018 0.000 1.397 27 I CB -0.526 37.455 38.000 -0.033 0.000 1.072 27 I HN 0.336 nan 8.210 nan 0.000 0.417 28 A N 0.657 123.442 122.820 -0.060 0.000 1.877 28 A HA -0.148 4.169 4.320 -0.006 0.000 0.216 28 A C 2.442 179.998 177.584 -0.046 0.000 1.186 28 A CA 1.760 53.754 52.037 -0.073 0.000 0.620 28 A CB -0.999 17.932 19.000 -0.114 0.000 0.822 28 A HN 0.217 nan 8.150 nan 0.000 0.443 29 V N 0.119 119.979 119.914 -0.090 0.000 2.287 29 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 29 V C 2.684 178.810 176.094 0.053 0.000 1.053 29 V CA 2.455 64.730 62.300 -0.042 0.000 1.027 29 V CB -0.860 30.945 31.823 -0.029 0.000 0.646 29 V HN 0.640 nan 8.190 nan 0.000 0.447 30 R N 0.498 121.022 120.500 0.040 0.000 2.082 30 R HA -0.114 4.222 4.340 -0.006 0.000 0.234 30 R C 2.100 178.450 176.300 0.082 0.000 1.136 30 R CA 1.894 58.028 56.100 0.056 0.000 0.935 30 R CB -0.953 29.367 30.300 0.034 0.000 0.842 30 R HN 0.481 nan 8.270 nan 0.000 0.430 31 L N -0.122 121.127 121.223 0.043 0.000 2.131 31 L HA -0.211 4.126 4.340 -0.006 0.000 0.210 31 L C 2.663 179.675 176.870 0.237 0.000 1.092 31 L CA 1.598 56.481 54.840 0.073 0.000 0.759 31 L CB -0.753 41.153 42.059 -0.256 0.000 0.903 31 L HN 0.446 nan 8.230 nan 0.000 0.435 32 H N 0.721 119.835 119.070 0.073 0.000 2.357 32 H HA -0.146 4.407 4.556 -0.006 0.000 0.301 32 H C 2.027 177.390 175.328 0.057 0.000 1.082 32 H CA 1.574 57.660 56.048 0.064 0.000 1.342 32 H CB 0.189 29.955 29.762 0.007 0.000 1.389 32 H HN 0.434 nan 8.280 nan 0.000 0.511 33 Q N 0.057 119.983 119.800 0.210 0.000 2.364 33 Q HA -0.130 4.207 4.340 -0.006 0.000 0.209 33 Q C 1.374 177.412 176.000 0.063 0.000 0.977 33 Q CA 0.977 56.861 55.803 0.136 0.000 0.885 33 Q CB 0.105 28.910 28.738 0.112 0.000 0.941 33 Q HN 0.629 nan 8.270 nan 0.000 0.464 34 Q N -1.164 118.685 119.800 0.083 0.000 2.204 34 Q HA 0.164 4.500 4.340 -0.006 0.000 0.209 34 Q C 0.517 176.483 176.000 -0.058 0.000 0.861 34 Q CA 0.304 56.141 55.803 0.057 0.000 0.971 34 Q CB 1.058 29.889 28.738 0.155 0.000 1.095 34 Q HN 0.476 nan 8.270 nan 0.000 0.486 35 G N 0.469 109.195 108.800 -0.124 0.000 2.157 35 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.239 35 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.239 35 G C -0.196 174.498 174.900 -0.344 0.000 0.982 35 G CA -0.516 44.432 45.100 -0.253 0.000 0.650 35 G HN 0.278 nan 8.290 nan 0.000 0.527 36 F N 0.815 120.623 119.950 -0.236 0.000 2.399 36 F HA 0.648 5.171 4.527 -0.007 0.000 0.342 36 F C 1.278 176.872 175.800 -0.342 0.000 1.106 36 F CA -0.330 57.528 58.000 -0.238 0.000 1.196 36 F CB 0.845 39.754 39.000 -0.152 0.000 1.163 36 F HN -0.058 nan 8.300 nan 0.000 0.547 37 R N 1.973 122.341 120.500 -0.220 0.000 2.207 37 R HA 0.515 4.852 4.340 -0.006 0.000 0.334 37 R C -1.236 174.770 176.300 -0.490 0.000 1.013 37 R CA -0.583 55.193 56.100 -0.541 0.000 0.858 37 R CB 1.012 30.642 30.300 -1.116 0.000 1.094 37 R HN 0.508 nan 8.270 nan 0.000 0.457 38 V N 0.911 120.724 119.914 -0.170 0.000 2.581 38 V HA 0.565 4.682 4.120 -0.006 0.000 0.303 38 V C -0.235 175.974 176.094 0.191 0.000 1.041 38 V CA -0.854 61.449 62.300 0.005 0.000 0.907 38 V CB 2.022 33.881 31.823 0.060 0.000 0.994 38 V HN 0.348 nan 8.190 nan 0.000 0.442 39 V N 5.381 125.424 119.914 0.214 0.000 2.318 39 V HA 0.288 4.404 4.120 -0.006 0.000 0.271 39 V C 0.141 176.343 176.094 0.181 0.000 1.030 39 V CA -0.332 62.126 62.300 0.263 0.000 0.844 39 V CB 1.401 33.381 31.823 0.262 0.000 1.015 39 V HN 0.788 nan 8.190 nan 0.000 0.460 40 V N 5.928 125.944 119.914 0.170 0.000 2.372 40 V HA 0.224 4.340 4.120 -0.006 0.000 0.261 40 V C 0.374 176.616 176.094 0.248 0.000 1.055 40 V CA -0.443 61.951 62.300 0.157 0.000 0.930 40 V CB 0.400 32.275 31.823 0.085 0.000 1.031 40 V HN 0.834 nan 8.190 nan 0.000 0.479 41 H N 6.204 125.369 119.070 0.158 0.000 2.481 41 H HA 0.545 5.096 4.556 -0.007 0.000 0.339 41 H C -0.961 174.517 175.328 0.250 0.000 1.131 41 H CA -0.259 55.893 56.048 0.173 0.000 1.301 41 H CB 1.632 31.444 29.762 0.083 0.000 1.476 41 H HN 0.661 nan 8.280 nan 0.000 0.529 42 Y N 1.928 121.868 120.300 -0.599 0.000 2.725 42 Y HA 0.361 4.908 4.550 -0.005 0.000 0.333 42 Y C 0.170 175.825 175.900 -0.408 0.000 1.242 42 Y CA -1.129 56.808 58.100 -0.271 0.000 1.059 42 Y CB 0.883 39.295 38.460 -0.080 0.000 1.306 42 Y HN 0.569 nan 8.280 nan 0.000 0.454 43 R N -0.697 119.670 120.500 -0.222 0.000 2.411 43 R HA 0.314 4.651 4.340 -0.006 0.000 0.176 43 R C 0.485 176.755 176.300 -0.050 0.000 1.072 43 R CA 0.543 56.452 56.100 -0.319 0.000 1.132 43 R CB 0.163 30.274 30.300 -0.315 0.000 1.203 43 R HN 1.023 nan 8.270 nan 0.000 0.537 44 H N -1.065 118.089 119.070 0.141 0.000 3.046 44 H HA 0.326 4.878 4.556 -0.007 0.000 0.262 44 H C 0.007 175.466 175.328 0.219 0.000 1.044 44 H CA -0.270 55.877 56.048 0.164 0.000 1.209 44 H CB 1.183 31.005 29.762 0.100 0.000 1.507 44 H HN 0.024 nan 8.280 nan 0.000 0.507 45 S N 1.864 117.789 115.700 0.375 0.000 3.456 45 S HA -0.048 4.419 4.470 -0.006 0.000 0.229 45 S C 1.540 176.138 174.600 -0.004 0.000 1.416 45 S CA -0.024 58.287 58.200 0.185 0.000 1.197 45 S CB -0.044 63.237 63.200 0.134 0.000 1.201 45 S HN 0.376 nan 8.310 nan 0.000 0.479 46 E N 2.247 122.488 120.200 0.068 0.000 2.058 46 E HA -0.164 4.183 4.350 -0.006 0.000 0.194 46 E C 2.093 178.548 176.600 -0.241 0.000 0.997 46 E CA 1.418 57.711 56.400 -0.179 0.000 0.801 46 E CB -0.312 29.479 29.700 0.151 0.000 0.746 46 E HN 0.645 nan 8.360 nan 0.000 0.450 47 G N 0.933 109.677 108.800 -0.093 0.000 2.511 47 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.216 47 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.216 47 G C 1.754 176.596 174.900 -0.095 0.000 1.218 47 G CA 1.831 46.887 45.100 -0.074 0.000 0.788 47 G HN 0.440 nan 8.290 nan 0.000 0.560 48 A N 1.152 123.926 122.820 -0.075 0.000 1.908 48 A HA 0.164 4.480 4.320 -0.006 0.000 0.218 48 A C 2.837 180.371 177.584 -0.083 0.000 1.181 48 A CA 2.562 54.573 52.037 -0.042 0.000 0.627 48 A CB -0.903 18.098 19.000 0.001 0.000 0.818 48 A HN 0.957 nan 8.150 nan 0.000 0.445 49 A N -0.861 121.818 122.820 -0.234 0.000 1.908 49 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 49 A C 2.221 179.663 177.584 -0.237 0.000 1.181 49 A CA 1.951 53.782 52.037 -0.344 0.000 0.627 49 A CB -0.569 17.838 19.000 -0.988 0.000 0.818 49 A HN 0.706 nan 8.150 nan 0.000 0.445 50 Q N -0.681 118.986 119.800 -0.221 0.000 2.049 50 Q HA -0.130 4.207 4.340 -0.006 0.000 0.198 50 Q C 2.277 178.237 176.000 -0.066 0.000 0.971 50 Q CA 1.184 56.915 55.803 -0.121 0.000 0.833 50 Q CB -0.118 28.562 28.738 -0.097 0.000 0.896 50 Q HN 0.658 nan 8.270 nan 0.000 0.434 51 R N 0.037 120.506 120.500 -0.052 0.000 2.152 51 R HA -0.139 4.198 4.340 -0.006 0.000 0.232 51 R C 2.307 178.601 176.300 -0.009 0.000 1.117 51 R CA 1.008 57.096 56.100 -0.021 0.000 0.981 51 R CB -0.195 30.101 30.300 -0.007 0.000 0.870 51 R HN 0.270 nan 8.270 nan 0.000 0.451 52 L N 0.188 121.402 121.223 -0.014 0.000 2.068 52 L HA -0.047 4.290 4.340 -0.006 0.000 0.204 52 L C 1.964 178.786 176.870 -0.080 0.000 1.076 52 L CA 1.450 56.267 54.840 -0.039 0.000 0.753 52 L CB -0.348 41.661 42.059 -0.083 0.000 0.910 52 L HN -0.164 nan 8.230 nan 0.000 0.439 53 V N 0.514 120.391 119.914 -0.061 0.000 2.568 53 V HA -0.263 3.853 4.120 -0.006 0.000 0.253 53 V C 2.750 178.831 176.094 -0.022 0.000 1.072 53 V CA 1.535 63.816 62.300 -0.032 0.000 1.084 53 V CB -1.364 30.455 31.823 -0.006 0.000 0.676 53 V HN 0.606 nan 8.190 nan 0.000 0.469 54 A N -0.522 122.283 122.820 -0.026 0.000 1.898 54 A HA -0.166 4.150 4.320 -0.006 0.000 0.214 54 A C 2.290 179.858 177.584 -0.025 0.000 1.183 54 A CA 1.391 53.420 52.037 -0.015 0.000 0.622 54 A CB -0.398 18.595 19.000 -0.012 0.000 0.824 54 A HN 0.565 nan 8.150 nan 0.000 0.444 55 E N 0.196 120.371 120.200 -0.041 0.000 2.058 55 E HA -0.202 4.144 4.350 -0.006 0.000 0.194 55 E C 1.910 178.451 176.600 -0.097 0.000 0.997 55 E CA 1.424 57.794 56.400 -0.051 0.000 0.801 55 E CB -0.249 29.425 29.700 -0.045 0.000 0.746 55 E HN 0.617 nan 8.360 nan 0.000 0.450 56 L N 0.507 121.625 121.223 -0.175 0.000 2.083 56 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 56 L C 2.212 179.025 176.870 -0.096 0.000 1.083 56 L CA 1.374 56.003 54.840 -0.352 0.000 0.752 56 L CB -0.509 41.249 42.059 -0.501 0.000 0.899 56 L HN 0.211 nan 8.230 nan 0.000 0.433 57 N N -0.321 118.373 118.700 -0.009 0.000 2.396 57 N HA -0.086 4.651 4.740 -0.006 0.000 0.180 57 N C 1.900 177.438 175.510 0.045 0.000 1.028 57 N CA 0.684 53.769 53.050 0.058 0.000 0.893 57 N CB -0.004 38.516 38.487 0.056 0.000 0.967 57 N HN 0.307 nan 8.380 nan 0.000 0.440 58 A N 1.094 123.924 122.820 0.017 0.000 1.898 58 A HA 0.056 4.373 4.320 -0.006 0.000 0.216 58 A C 2.273 179.876 177.584 0.032 0.000 1.181 58 A CA 1.480 53.528 52.037 0.019 0.000 0.620 58 A CB -0.544 18.459 19.000 0.004 0.000 0.819 58 A HN 0.317 nan 8.150 nan 0.000 0.442 59 A N -1.194 121.648 122.820 0.036 0.000 1.968 59 A HA 0.188 4.505 4.320 -0.006 0.000 0.217 59 A C 1.172 178.822 177.584 0.111 0.000 1.169 59 A CA 0.732 52.811 52.037 0.070 0.000 0.638 59 A CB 0.019 19.066 19.000 0.079 0.000 0.812 59 A HN 0.431 nan 8.150 nan 0.000 0.446 60 R N -1.254 119.329 120.500 0.138 0.000 2.549 60 R HA 0.453 4.790 4.340 -0.006 0.000 0.291 60 R C -0.796 175.576 176.300 0.121 0.000 1.164 60 R CA -0.049 56.128 56.100 0.128 0.000 0.973 60 R CB 1.598 31.986 30.300 0.147 0.000 1.210 60 R HN 0.291 nan 8.270 nan 0.000 0.422 61 A N 1.460 124.330 122.820 0.083 0.000 2.567 61 A HA 0.382 4.698 4.320 -0.006 0.000 0.240 61 A C 1.301 178.948 177.584 0.104 0.000 1.053 61 A CA 1.130 53.214 52.037 0.079 0.000 0.755 61 A CB -0.233 18.801 19.000 0.056 0.000 0.978 61 A HN 1.065 nan 8.150 nan 0.000 0.507 62 G N 1.739 110.610 108.800 0.119 0.000 2.305 62 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.287 62 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.287 62 G C 0.772 175.841 174.900 0.280 0.000 1.036 62 G CA 1.147 46.345 45.100 0.163 0.000 0.887 62 G HN 2.139 nan 8.290 nan 0.000 0.505 63 S N -2.263 113.595 115.700 0.262 0.000 2.523 63 S HA 0.723 5.190 4.470 -0.006 0.000 0.217 63 S C 0.820 175.606 174.600 0.309 0.000 0.996 63 S CA 1.001 59.352 58.200 0.253 0.000 0.921 63 S CB 0.966 64.310 63.200 0.239 0.000 0.829 63 S HN 1.963 nan 8.310 nan 0.000 0.495 64 A N 0.693 123.721 122.820 0.347 0.000 2.437 64 A HA 0.766 5.083 4.320 -0.006 0.000 0.293 64 A C -1.017 176.725 177.584 0.263 0.000 1.038 64 A CA -0.602 51.624 52.037 0.315 0.000 0.708 64 A CB 1.803 20.896 19.000 0.154 0.000 1.251 64 A HN 0.593 nan 8.150 nan 0.000 0.409 65 V N 3.643 123.731 119.914 0.291 0.000 3.074 65 V HA 0.876 4.993 4.120 -0.006 0.000 0.314 65 V C -0.878 175.304 176.094 0.148 0.000 1.117 65 V CA -0.724 61.666 62.300 0.150 0.000 1.014 65 V CB 2.083 33.933 31.823 0.045 0.000 1.057 65 V HN 1.188 nan 8.190 nan 0.000 0.438 66 L N 2.536 123.831 121.223 0.120 0.000 2.279 66 L HA 0.960 5.296 4.340 -0.006 0.000 0.262 66 L C -0.902 176.078 176.870 0.183 0.000 1.019 66 L CA -0.551 54.387 54.840 0.164 0.000 0.823 66 L CB 1.785 43.926 42.059 0.137 0.000 1.358 66 L HN 0.759 nan 8.230 nan 0.000 0.432 67 C N 1.526 120.959 119.300 0.223 0.000 2.716 67 C HA 0.402 4.858 4.460 -0.006 0.000 0.366 67 C C -0.448 174.426 174.990 -0.195 0.000 1.073 67 C CA -0.662 58.407 59.018 0.086 0.000 1.260 67 C CB 1.558 29.363 27.740 0.109 0.000 1.755 67 C HN 0.980 nan 8.230 nan 0.000 0.475 68 K N 3.514 123.697 120.400 -0.360 0.000 2.174 68 K HA 0.726 5.043 4.320 -0.006 0.000 0.275 68 K C 0.045 176.360 176.600 -0.475 0.000 1.015 68 K CA 0.224 56.001 56.287 -0.849 0.000 0.933 68 K CB 1.209 33.305 32.500 -0.673 0.000 1.025 68 K HN 1.089 nan 8.250 nan 0.000 0.463 69 G N 2.376 110.867 108.800 -0.515 0.000 2.633 69 G HA2 0.120 4.076 3.960 -0.006 0.000 0.299 69 G HA3 0.120 4.076 3.960 -0.006 0.000 0.299 69 G C -2.093 172.813 174.900 0.010 0.000 1.501 69 G CA -0.804 44.222 45.100 -0.123 0.000 0.887 69 G HN 0.650 nan 8.290 nan 0.000 0.561 70 D N 0.481 120.902 120.400 0.034 0.000 2.177 70 D HA 0.512 5.148 4.640 -0.006 0.000 0.247 70 D C 1.111 177.464 176.300 0.089 0.000 1.063 70 D CA -0.577 53.449 54.000 0.044 0.000 0.867 70 D CB 1.345 42.165 40.800 0.034 0.000 1.168 70 D HN 0.164 nan 8.370 nan 0.000 0.445 71 L N 1.971 123.242 121.223 0.081 0.000 2.769 71 L HA 0.245 4.581 4.340 -0.006 0.000 0.240 71 L C 0.444 177.357 176.870 0.071 0.000 1.163 71 L CA -0.250 54.632 54.840 0.070 0.000 0.962 71 L CB 0.149 42.222 42.059 0.024 0.000 1.258 71 L HN 0.258 nan 8.230 nan 0.000 0.513 72 S N 0.847 116.594 115.700 0.079 0.000 2.584 72 S HA 0.300 4.766 4.470 -0.006 0.000 0.270 72 S C 0.334 174.992 174.600 0.096 0.000 1.346 72 S CA -0.520 57.734 58.200 0.090 0.000 1.018 72 S CB 0.823 64.080 63.200 0.094 0.000 0.899 72 S HN 0.120 nan 8.310 nan 0.000 0.542 73 L N 2.750 124.032 121.223 0.098 0.000 2.490 73 L HA 0.276 4.612 4.340 -0.006 0.000 0.274 73 L C 0.672 177.599 176.870 0.094 0.000 1.201 73 L CA 0.163 55.064 54.840 0.101 0.000 0.869 73 L CB -0.053 42.055 42.059 0.081 0.000 1.123 73 L HN 0.925 nan 8.230 nan 0.000 0.484 74 S N -0.495 115.268 115.700 0.106 0.000 2.688 74 S HA 0.084 4.550 4.470 -0.006 0.000 0.266 74 S C 0.341 174.990 174.600 0.082 0.000 1.061 74 S CA -0.243 58.006 58.200 0.081 0.000 0.844 74 S CB 0.865 64.107 63.200 0.072 0.000 1.103 74 S HN 0.602 nan 8.310 nan 0.000 0.471 75 S N 0.531 116.264 115.700 0.055 0.000 2.474 75 S HA 0.039 4.506 4.470 -0.006 0.000 0.235 75 S C 1.144 175.763 174.600 0.032 0.000 0.997 75 S CA 1.162 59.386 58.200 0.040 0.000 0.949 75 S CB -0.639 62.576 63.200 0.026 0.000 0.766 75 S HN 0.798 nan 8.310 nan 0.000 0.517 76 S N 0.872 116.597 115.700 0.043 0.000 2.557 76 S HA 0.351 4.818 4.470 -0.006 0.000 0.223 76 S C 1.092 175.725 174.600 0.055 0.000 0.969 76 S CA -0.284 57.938 58.200 0.036 0.000 0.927 76 S CB 0.188 63.409 63.200 0.035 0.000 0.806 76 S HN 0.381 nan 8.310 nan 0.000 0.489 77 L N 1.895 123.173 121.223 0.093 0.000 2.044 77 L HA 0.173 4.509 4.340 -0.006 0.000 0.205 77 L C 1.851 178.804 176.870 0.138 0.000 1.075 77 L CA 1.537 56.473 54.840 0.159 0.000 0.747 77 L CB -0.571 41.644 42.059 0.261 0.000 0.903 77 L HN 0.326 nan 8.230 nan 0.000 0.435 78 L N -0.603 120.605 121.223 -0.026 0.000 2.013 78 L HA -0.269 4.068 4.340 -0.006 0.000 0.212 78 L C 2.003 178.779 176.870 -0.156 0.000 1.073 78 L CA 2.027 56.652 54.840 -0.358 0.000 0.753 78 L CB -0.523 41.221 42.059 -0.524 0.000 0.890 78 L HN 0.396 nan 8.230 nan 0.000 0.432 79 D N -1.218 119.138 120.400 -0.074 0.000 2.224 79 D HA -0.175 4.461 4.640 -0.006 0.000 0.205 79 D C 2.153 178.462 176.300 0.015 0.000 0.965 79 D CA 1.116 55.097 54.000 -0.031 0.000 0.852 79 D CB -0.417 40.371 40.800 -0.021 0.000 0.947 79 D HN 0.448 nan 8.370 nan 0.000 0.494 80 C N 0.392 119.716 119.300 0.041 0.000 2.446 80 C HA -0.138 4.318 4.460 -0.006 0.000 0.277 80 C C 3.043 178.089 174.990 0.093 0.000 1.275 80 C CA 0.518 59.578 59.018 0.070 0.000 1.727 80 C CB -1.046 26.745 27.740 0.085 0.000 2.010 80 C HN 0.388 nan 8.230 nan 0.000 0.486 81 C N 0.290 119.655 119.300 0.109 0.000 2.446 81 C HA -0.050 4.407 4.460 -0.006 0.000 0.277 81 C C 2.648 177.706 174.990 0.114 0.000 1.275 81 C CA 0.777 59.873 59.018 0.130 0.000 1.727 81 C CB -1.232 26.632 27.740 0.207 0.000 2.010 81 C HN 0.620 nan 8.230 nan 0.000 0.486 82 E N 1.194 121.438 120.200 0.075 0.000 2.058 82 E HA -0.175 4.171 4.350 -0.006 0.000 0.194 82 E C 1.662 178.316 176.600 0.090 0.000 0.997 82 E CA 1.346 57.788 56.400 0.069 0.000 0.801 82 E CB -0.544 29.166 29.700 0.017 0.000 0.746 82 E HN 0.636 nan 8.360 nan 0.000 0.450 83 D N 0.299 120.745 120.400 0.077 0.000 2.178 83 D HA -0.091 4.546 4.640 -0.006 0.000 0.202 83 D C 2.128 178.494 176.300 0.110 0.000 0.974 83 D CA 0.521 54.570 54.000 0.081 0.000 0.841 83 D CB -0.107 40.729 40.800 0.060 0.000 0.953 83 D HN 0.244 nan 8.370 nan 0.000 0.478 84 I N 0.771 121.417 120.570 0.127 0.000 2.252 84 I HA -0.209 3.958 4.170 -0.006 0.000 0.245 84 I C 2.208 178.423 176.117 0.163 0.000 1.102 84 I CA 0.533 61.925 61.300 0.152 0.000 1.385 84 I CB -0.001 38.093 38.000 0.157 0.000 1.064 84 I HN -0.041 nan 8.210 nan 0.000 0.414 85 I N 0.625 121.303 120.570 0.180 0.000 2.286 85 I HA -0.263 3.904 4.170 -0.006 0.000 0.245 85 I C 2.212 178.503 176.117 0.290 0.000 1.104 85 I CA 1.662 63.103 61.300 0.235 0.000 1.397 85 I CB -1.290 36.881 38.000 0.285 0.000 1.072 85 I HN 0.268 nan 8.210 nan 0.000 0.417 86 D N 0.027 120.580 120.400 0.254 0.000 2.221 86 D HA -0.230 4.406 4.640 -0.006 0.000 0.204 86 D C 2.409 178.834 176.300 0.208 0.000 0.982 86 D CA 0.974 55.127 54.000 0.255 0.000 0.857 86 D CB 0.055 40.933 40.800 0.131 0.000 0.934 86 D HN 0.346 nan 8.370 nan 0.000 0.475 87 C N -0.781 118.610 119.300 0.152 0.000 2.432 87 C HA 0.005 4.462 4.460 -0.006 0.000 0.280 87 C C 2.740 177.777 174.990 0.078 0.000 1.353 87 C CA 1.237 60.313 59.018 0.097 0.000 1.766 87 C CB -1.481 26.319 27.740 0.099 0.000 1.924 87 C HN 0.369 nan 8.230 nan 0.000 0.509 88 S N -0.987 114.786 115.700 0.122 0.000 2.395 88 S HA 0.030 4.497 4.470 -0.006 0.000 0.225 88 S C 1.451 176.074 174.600 0.039 0.000 1.027 88 S CA 0.972 59.242 58.200 0.117 0.000 0.965 88 S CB -0.449 62.775 63.200 0.040 0.000 0.812 88 S HN 0.624 nan 8.310 nan 0.000 0.482 89 F N 1.791 121.794 119.950 0.089 0.000 2.325 89 F HA 0.193 4.717 4.527 -0.004 0.000 0.299 89 F C 2.446 178.249 175.800 0.005 0.000 1.090 89 F CA 0.760 58.792 58.000 0.053 0.000 1.392 89 F CB -0.117 38.897 39.000 0.025 0.000 1.053 89 F HN 0.106 nan 8.300 nan 0.000 0.521 90 R N -0.350 120.230 120.500 0.135 0.000 2.080 90 R HA 0.063 4.400 4.340 -0.006 0.000 0.222 90 R C 2.391 178.624 176.300 -0.112 0.000 1.107 90 R CA 1.076 57.190 56.100 0.023 0.000 0.980 90 R CB -0.665 29.640 30.300 0.009 0.000 0.879 90 R HN 0.181 nan 8.270 nan 0.000 0.439 91 A N -0.107 122.541 122.820 -0.287 0.000 2.014 91 A HA -0.023 4.293 4.320 -0.006 0.000 0.218 91 A C 1.005 178.010 177.584 -0.964 0.000 1.163 91 A CA 1.057 52.651 52.037 -0.738 0.000 0.652 91 A CB 0.009 18.320 19.000 -1.148 0.000 0.808 91 A HN 0.302 nan 8.150 nan 0.000 0.449 92 F N -2.701 117.266 119.950 0.028 0.000 2.915 92 F HA 0.396 4.919 4.527 -0.005 0.000 0.347 92 F C 1.605 177.416 175.800 0.019 0.000 1.104 92 F CA -0.107 57.900 58.000 0.011 0.000 1.126 92 F CB 0.050 39.043 39.000 -0.012 0.000 1.145 92 F HN 0.272 nan 8.300 nan 0.000 0.541 93 G N 1.763 110.667 108.800 0.173 0.000 2.189 93 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.267 93 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.267 93 G C 0.347 175.396 174.900 0.248 0.000 0.975 93 G CA 0.581 45.809 45.100 0.213 0.000 0.644 93 G HN 0.601 nan 8.290 nan 0.000 0.537 94 R N -2.309 118.214 120.500 0.038 0.000 2.716 94 R HA 0.687 5.024 4.340 -0.006 0.000 0.271 94 R C -1.547 174.442 176.300 -0.517 0.000 1.028 94 R CA -0.474 55.502 56.100 -0.207 0.000 0.883 94 R CB 1.022 31.310 30.300 -0.020 0.000 1.250 94 R HN 0.636 nan 8.270 nan 0.000 0.465 95 C N 1.871 120.786 119.300 -0.641 0.000 2.679 95 C HA 0.400 4.856 4.460 -0.006 0.000 0.354 95 C C -0.488 174.445 174.990 -0.096 0.000 1.067 95 C CA -0.318 58.470 59.018 -0.383 0.000 1.317 95 C CB 0.561 27.950 27.740 -0.585 0.000 1.843 95 C HN 1.051 nan 8.230 nan 0.000 0.459 96 D N 2.145 122.625 120.400 0.133 0.000 2.422 96 D HA 0.226 4.863 4.640 -0.006 0.000 0.218 96 D C 0.001 176.547 176.300 0.410 0.000 1.047 96 D CA 0.492 54.653 54.000 0.268 0.000 0.885 96 D CB 0.604 41.532 40.800 0.214 0.000 1.035 96 D HN 0.361 nan 8.370 nan 0.000 0.502 97 V N 1.284 121.357 119.914 0.266 0.000 2.789 97 V HA 0.482 4.598 4.120 -0.006 0.000 0.311 97 V C -1.468 174.567 176.094 -0.098 0.000 1.073 97 V CA -1.009 61.292 62.300 0.002 0.000 0.921 97 V CB 2.661 34.359 31.823 -0.209 0.000 1.009 97 V HN -0.033 nan 8.190 nan 0.000 0.426 98 L N 5.481 126.521 121.223 -0.305 0.000 2.406 98 L HA 0.756 5.092 4.340 -0.006 0.000 0.272 98 L C -0.993 175.731 176.870 -0.243 0.000 0.980 98 L CA -0.148 54.520 54.840 -0.287 0.000 0.831 98 L CB 1.958 43.723 42.059 -0.489 0.000 1.253 98 L HN 0.416 nan 8.230 nan 0.000 0.406 99 V N 4.820 124.632 119.914 -0.170 0.000 2.313 99 V HA 0.380 4.496 4.120 -0.006 0.000 0.278 99 V C 0.066 176.089 176.094 -0.118 0.000 1.017 99 V CA -0.499 61.715 62.300 -0.144 0.000 0.823 99 V CB 1.102 32.849 31.823 -0.127 0.000 1.010 99 V HN 0.786 nan 8.190 nan 0.000 0.443 100 N N 4.284 122.911 118.700 -0.122 0.000 2.739 100 N HA 0.119 4.855 4.740 -0.006 0.000 0.266 100 N C 1.137 176.595 175.510 -0.087 0.000 1.168 100 N CA -0.195 52.789 53.050 -0.110 0.000 1.055 100 N CB 0.190 38.607 38.487 -0.117 0.000 1.393 100 N HN 0.684 nan 8.380 nan 0.000 0.514 101 N N 1.767 120.426 118.700 -0.069 0.000 2.454 101 N HA 0.018 4.755 4.740 -0.006 0.000 0.177 101 N C 0.201 175.698 175.510 -0.020 0.000 1.049 101 N CA -0.040 52.986 53.050 -0.040 0.000 0.887 101 N CB 0.289 38.763 38.487 -0.021 0.000 1.095 101 N HN 0.356 nan 8.380 nan 0.000 0.446 102 A N 1.139 123.941 122.820 -0.029 0.000 2.584 102 A HA 0.230 4.546 4.320 -0.006 0.000 0.239 102 A C 0.019 177.606 177.584 0.004 0.000 1.043 102 A CA 0.625 52.660 52.037 -0.003 0.000 0.756 102 A CB -0.073 18.892 19.000 -0.059 0.000 0.963 102 A HN 0.320 nan 8.150 nan 0.000 0.511 103 S N 1.471 117.199 115.700 0.046 0.000 2.584 103 S HA 0.594 5.061 4.470 -0.006 0.000 0.280 103 S C -0.527 174.147 174.600 0.123 0.000 1.162 103 S CA 0.043 58.287 58.200 0.074 0.000 0.951 103 S CB 0.844 64.096 63.200 0.086 0.000 1.108 103 S HN 2.034 nan 8.310 nan 0.000 0.464 104 A N 3.488 126.383 122.820 0.124 0.000 2.327 104 A HA 0.754 5.070 4.320 -0.006 0.000 0.283 104 A C -1.106 176.569 177.584 0.152 0.000 1.127 104 A CA -0.356 51.759 52.037 0.130 0.000 0.810 104 A CB 0.433 19.480 19.000 0.080 0.000 1.066 104 A HN 1.350 nan 8.150 nan 0.000 0.492 105 Y N 2.713 122.979 120.300 -0.057 0.000 2.323 105 Y HA 0.532 5.079 4.550 -0.004 0.000 0.322 105 Y C -1.612 174.296 175.900 0.013 0.000 1.133 105 Y CA -1.009 56.985 58.100 -0.176 0.000 1.093 105 Y CB 1.197 39.511 38.460 -0.243 0.000 1.203 105 Y HN 0.947 nan 8.280 nan 0.000 0.427 106 Y N 4.554 124.628 120.300 -0.378 0.000 2.687 106 Y HA 0.655 5.201 4.550 -0.007 0.000 0.338 106 Y C -3.333 172.083 175.900 -0.808 0.000 1.189 106 Y CA -2.966 54.864 58.100 -0.450 0.000 1.097 106 Y CB 0.488 38.815 38.460 -0.223 0.000 1.342 106 Y HN 0.364 nan 8.280 nan 0.000 0.461 107 P HA 0.198 nan 4.420 nan 0.000 0.269 107 P C -0.187 176.898 177.300 -0.358 0.000 1.215 107 P CA 0.193 62.578 63.100 -1.192 0.000 0.780 107 P CB 1.211 32.350 31.700 -0.936 0.000 0.898 108 T N -2.094 112.295 114.554 -0.276 0.000 3.816 108 T HA 0.277 4.624 4.350 -0.006 0.000 0.232 108 T C -2.512 172.153 174.700 -0.058 0.000 1.125 108 T CA -1.673 60.382 62.100 -0.074 0.000 1.609 108 T CB -0.282 68.593 68.868 0.012 0.000 0.805 108 T HN 0.254 nan 8.240 nan 0.000 0.647 109 P HA 0.115 nan 4.420 nan 0.000 0.261 109 P C 1.179 178.473 177.300 -0.009 0.000 1.183 109 P CA -0.302 62.779 63.100 -0.033 0.000 0.761 109 P CB 1.099 32.777 31.700 -0.037 0.000 0.785 110 L N 1.767 122.994 121.223 0.006 0.000 2.131 110 L HA -0.076 4.261 4.340 -0.006 0.000 0.210 110 L C 1.091 177.964 176.870 0.005 0.000 1.092 110 L CA 1.041 55.887 54.840 0.010 0.000 0.759 110 L CB -0.308 41.761 42.059 0.016 0.000 0.903 110 L HN 0.359 nan 8.230 nan 0.000 0.435 111 L N -0.642 120.583 121.223 0.004 0.000 2.334 111 L HA 0.455 4.792 4.340 -0.006 0.000 0.276 111 L C -1.610 175.258 176.870 -0.003 0.000 1.014 111 L CA -1.699 53.142 54.840 0.002 0.000 0.815 111 L CB 0.299 42.361 42.059 0.005 0.000 1.268 111 L HN -0.135 nan 8.230 nan 0.000 0.428 125 I N 2.776 123.358 120.570 0.020 0.000 2.087 125 I HA -0.332 3.835 4.170 -0.006 0.000 0.240 125 I C 1.646 177.786 176.117 0.038 0.000 1.054 125 I CA 2.884 64.204 61.300 0.034 0.000 1.311 125 I CB -0.302 37.708 38.000 0.017 0.000 1.024 125 I HN 0.626 nan 8.210 nan 0.000 0.402 126 D N 0.551 120.961 120.400 0.018 0.000 2.263 126 D HA -0.146 4.491 4.640 -0.006 0.000 0.208 126 D C 1.926 178.246 176.300 0.034 0.000 0.971 126 D CA 1.271 55.276 54.000 0.010 0.000 0.867 126 D CB -0.615 40.183 40.800 -0.003 0.000 0.929 126 D HN 0.449 nan 8.370 nan 0.000 0.492 127 A N 0.289 123.138 122.820 0.048 0.000 1.929 127 A HA -0.153 4.163 4.320 -0.006 0.000 0.216 127 A C 2.215 179.871 177.584 0.120 0.000 1.176 127 A CA 1.105 53.183 52.037 0.068 0.000 0.628 127 A CB -0.496 18.535 19.000 0.052 0.000 0.816 127 A HN 0.231 nan 8.150 nan 0.000 0.444 128 Q N -0.455 119.433 119.800 0.147 0.000 2.079 128 Q HA -0.086 4.251 4.340 -0.006 0.000 0.200 128 Q C 2.102 178.230 176.000 0.213 0.000 0.974 128 Q CA 1.480 57.442 55.803 0.264 0.000 0.840 128 Q CB -0.347 28.570 28.738 0.298 0.000 0.898 128 Q HN 0.445 nan 8.270 nan 0.000 0.430 129 V N 1.246 121.246 119.914 0.144 0.000 2.332 129 V HA -0.314 3.802 4.120 -0.006 0.000 0.248 129 V C 2.296 178.481 176.094 0.151 0.000 1.055 129 V CA 1.926 64.302 62.300 0.127 0.000 1.038 129 V CB -0.951 30.843 31.823 -0.048 0.000 0.651 129 V HN 0.419 nan 8.190 nan 0.000 0.450 130 A N -0.446 122.436 122.820 0.103 0.000 1.902 130 A HA -0.285 4.031 4.320 -0.006 0.000 0.217 130 A C 2.298 179.967 177.584 0.141 0.000 1.181 130 A CA 2.140 54.239 52.037 0.104 0.000 0.623 130 A CB -0.451 18.596 19.000 0.079 0.000 0.818 130 A HN 0.670 nan 8.150 nan 0.000 0.443 131 E N -0.377 119.920 120.200 0.161 0.000 2.076 131 E HA -0.054 4.292 4.350 -0.006 0.000 0.190 131 E C 1.941 178.618 176.600 0.129 0.000 0.979 131 E CA 0.633 57.129 56.400 0.159 0.000 0.807 131 E CB -0.185 29.646 29.700 0.219 0.000 0.761 131 E HN 0.579 nan 8.360 nan 0.000 0.454 132 L N -0.137 121.161 121.223 0.125 0.000 2.056 132 L HA -0.115 4.221 4.340 -0.006 0.000 0.207 132 L C 2.284 179.170 176.870 0.027 0.000 1.078 132 L CA 0.967 55.831 54.840 0.039 0.000 0.749 132 L CB -0.320 41.749 42.059 0.016 0.000 0.901 132 L HN 0.183 nan 8.230 nan 0.000 0.433 133 F N -0.095 119.845 119.950 -0.018 0.000 2.234 133 F HA -0.025 4.499 4.527 -0.005 0.000 0.296 133 F C 2.394 178.161 175.800 -0.055 0.000 1.089 133 F CA 1.134 59.110 58.000 -0.040 0.000 1.343 133 F CB -0.995 37.984 39.000 -0.035 0.000 1.040 133 F HN -0.019 nan 8.300 nan 0.000 0.498 134 G N -0.256 108.627 108.800 0.137 0.000 2.453 134 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.215 134 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.215 134 G C 1.845 176.743 174.900 -0.003 0.000 1.201 134 G CA 1.316 46.447 45.100 0.052 0.000 0.784 134 G HN 0.418 nan 8.290 nan 0.000 0.545 135 S N 0.931 116.638 115.700 0.012 0.000 2.370 135 S HA -0.129 4.338 4.470 -0.006 0.000 0.226 135 S C 1.988 176.554 174.600 -0.056 0.000 1.033 135 S CA 1.537 59.730 58.200 -0.011 0.000 1.011 135 S CB -0.420 62.795 63.200 0.025 0.000 0.852 135 S HN 0.385 nan 8.310 nan 0.000 0.457 136 N N 1.321 119.968 118.700 -0.088 0.000 2.424 136 N HA 0.305 5.042 4.740 -0.006 0.000 0.178 136 N C 1.265 176.660 175.510 -0.192 0.000 1.060 136 N CA 1.017 53.975 53.050 -0.153 0.000 0.901 136 N CB 0.327 38.677 38.487 -0.228 0.000 0.979 136 N HN 0.656 nan 8.380 nan 0.000 0.451 137 A N -0.354 122.359 122.820 -0.177 0.000 1.728 137 A HA 0.164 4.480 4.320 -0.006 0.000 0.202 137 A C 1.949 179.427 177.584 -0.175 0.000 1.758 137 A CA 0.004 51.938 52.037 -0.172 0.000 1.146 137 A CB -0.251 18.636 19.000 -0.189 0.000 1.056 137 A HN -0.049 nan 8.150 nan 0.000 0.539 138 V N 1.343 121.148 119.914 -0.181 0.000 2.343 138 V HA -0.200 3.917 4.120 -0.006 0.000 0.247 138 V C 2.999 178.775 176.094 -0.531 0.000 1.051 138 V CA 2.355 64.421 62.300 -0.389 0.000 1.036 138 V CB -1.368 30.260 31.823 -0.325 0.000 0.654 138 V HN 0.613 nan 8.190 nan 0.000 0.451 139 A N 0.577 123.244 122.820 -0.256 0.000 1.877 139 A HA -0.115 4.201 4.320 -0.006 0.000 0.216 139 A C 0.627 178.151 177.584 -0.100 0.000 1.186 139 A CA 2.047 54.012 52.037 -0.120 0.000 0.620 139 A CB -1.913 17.059 19.000 -0.046 0.000 0.822 139 A HN 0.525 nan 8.150 nan 0.000 0.443 140 P HA -0.153 nan 4.420 nan 0.000 0.216 140 P C 1.664 178.918 177.300 -0.077 0.000 1.150 140 P CA 1.019 64.060 63.100 -0.098 0.000 0.837 140 P CB -0.073 31.556 31.700 -0.117 0.000 0.786 141 L N -1.453 119.687 121.223 -0.138 0.000 1.994 141 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 141 L C 2.048 178.962 176.870 0.073 0.000 1.071 141 L CA 2.114 56.896 54.840 -0.096 0.000 0.745 141 L CB -1.521 40.405 42.059 -0.222 0.000 0.892 141 L HN -0.151 nan 8.230 nan 0.000 0.431 142 F N -0.327 119.635 119.950 0.021 0.000 2.171 142 F HA -0.143 4.380 4.527 -0.006 0.000 0.300 142 F C 2.382 178.211 175.800 0.048 0.000 1.090 142 F CA 1.008 59.028 58.000 0.034 0.000 1.293 142 F CB -1.255 37.764 39.000 0.032 0.000 1.013 142 F HN 0.075 nan 8.300 nan 0.000 0.486 143 L N -0.391 120.962 121.223 0.217 0.000 1.994 143 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 143 L C 2.470 179.438 176.870 0.163 0.000 1.071 143 L CA 1.411 56.342 54.840 0.152 0.000 0.745 143 L CB -0.769 41.324 42.059 0.057 0.000 0.892 143 L HN 0.067 nan 8.230 nan 0.000 0.431 144 I N -0.549 120.078 120.570 0.096 0.000 2.264 144 I HA -0.316 3.850 4.170 -0.006 0.000 0.248 144 I C 2.835 179.071 176.117 0.199 0.000 1.111 144 I CA 1.180 62.535 61.300 0.092 0.000 1.382 144 I CB -0.329 37.678 38.000 0.012 0.000 1.060 144 I HN 0.254 nan 8.210 nan 0.000 0.418 145 R N 1.070 121.680 120.500 0.183 0.000 2.073 145 R HA -0.165 4.172 4.340 -0.006 0.000 0.234 145 R C 2.418 178.822 176.300 0.174 0.000 1.134 145 R CA 1.649 57.853 56.100 0.174 0.000 0.952 145 R CB -0.254 30.160 30.300 0.190 0.000 0.850 145 R HN 0.347 nan 8.270 nan 0.000 0.433 146 A N 0.336 123.270 122.820 0.189 0.000 1.877 146 A HA -0.190 4.127 4.320 -0.006 0.000 0.216 146 A C 2.019 179.736 177.584 0.222 0.000 1.186 146 A CA 1.348 53.485 52.037 0.167 0.000 0.620 146 A CB -0.868 18.233 19.000 0.167 0.000 0.822 146 A HN 0.528 nan 8.150 nan 0.000 0.443 147 F N 1.132 121.161 119.950 0.132 0.000 2.091 147 F HA -0.165 4.358 4.527 -0.005 0.000 0.299 147 F C 2.492 178.378 175.800 0.144 0.000 1.103 147 F CA 1.586 59.681 58.000 0.157 0.000 1.228 147 F CB -0.463 38.597 39.000 0.101 0.000 0.984 147 F HN 0.244 nan 8.300 nan 0.000 0.477 148 A N 0.578 123.616 122.820 0.364 0.000 1.898 148 A HA -0.142 4.175 4.320 -0.006 0.000 0.216 148 A C 2.308 179.936 177.584 0.074 0.000 1.181 148 A CA 1.501 53.667 52.037 0.216 0.000 0.620 148 A CB -0.698 18.436 19.000 0.224 0.000 0.819 148 A HN 0.467 nan 8.150 nan 0.000 0.442 149 R N -0.616 119.926 120.500 0.071 0.000 2.152 149 R HA -0.034 4.302 4.340 -0.006 0.000 0.232 149 R C 1.784 178.061 176.300 -0.037 0.000 1.117 149 R CA 1.205 57.316 56.100 0.019 0.000 0.981 149 R CB -0.201 30.111 30.300 0.020 0.000 0.870 149 R HN 0.440 nan 8.270 nan 0.000 0.451 150 R N 0.320 120.785 120.500 -0.058 0.000 2.310 150 R HA 0.066 4.403 4.340 -0.006 0.000 0.202 150 R C 0.414 176.636 176.300 -0.130 0.000 0.933 150 R CA 0.145 56.138 56.100 -0.178 0.000 1.054 150 R CB 0.279 30.393 30.300 -0.309 0.000 0.985 150 R HN 0.170 nan 8.270 nan 0.000 0.489 160 R N 0.985 121.470 120.500 -0.025 0.000 3.139 160 R HA 0.627 4.963 4.340 -0.006 0.000 0.218 160 R C -0.759 175.554 176.300 0.021 0.000 1.637 160 R CA -0.713 55.385 56.100 -0.004 0.000 0.971 160 R CB -0.262 30.043 30.300 0.008 0.000 2.211 160 R HN 0.556 nan 8.270 nan 0.000 0.535 161 N N 0.272 119.000 118.700 0.046 0.000 2.762 161 N HA 0.260 4.996 4.740 -0.006 0.000 0.252 161 N C -1.444 174.135 175.510 0.116 0.000 1.269 161 N CA -0.334 52.758 53.050 0.070 0.000 0.799 161 N CB 0.180 38.700 38.487 0.056 0.000 1.173 161 N HN 0.494 nan 8.380 nan 0.000 0.516 162 L N 1.673 122.980 121.223 0.139 0.000 2.290 162 L HA 0.533 4.869 4.340 -0.006 0.000 0.284 162 L C 0.301 177.270 176.870 0.164 0.000 1.078 162 L CA -0.448 54.526 54.840 0.224 0.000 0.815 162 L CB 0.928 43.152 42.059 0.276 0.000 1.162 162 L HN 0.564 nan 8.230 nan 0.000 0.435 163 S N 2.369 118.132 115.700 0.105 0.000 2.550 163 S HA 0.741 5.208 4.470 -0.006 0.000 0.270 163 S C -1.111 173.374 174.600 -0.191 0.000 1.145 163 S CA -0.804 57.376 58.200 -0.034 0.000 0.852 163 S CB 2.105 65.280 63.200 -0.042 0.000 1.119 163 S HN 0.170 nan 8.310 nan 0.000 0.465 164 V N 1.865 121.644 119.914 -0.224 0.000 2.540 164 V HA 0.670 4.786 4.120 -0.006 0.000 0.302 164 V C -0.802 175.179 176.094 -0.189 0.000 1.035 164 V CA -0.631 61.494 62.300 -0.291 0.000 0.873 164 V CB 1.720 33.348 31.823 -0.325 0.000 0.992 164 V HN 0.846 nan 8.190 nan 0.000 0.428 165 V N 4.691 124.497 119.914 -0.180 0.000 2.407 165 V HA 0.468 4.584 4.120 -0.006 0.000 0.291 165 V C -0.298 175.721 176.094 -0.124 0.000 1.018 165 V CA -0.799 61.422 62.300 -0.133 0.000 0.842 165 V CB 1.704 33.456 31.823 -0.118 0.000 0.996 165 V HN 0.844 nan 8.190 nan 0.000 0.426 166 N N 4.283 122.917 118.700 -0.110 0.000 2.498 166 N HA 0.429 5.165 4.740 -0.006 0.000 0.287 166 N C -0.830 174.625 175.510 -0.092 0.000 1.097 166 N CA -0.564 52.422 53.050 -0.106 0.000 0.973 166 N CB 2.049 40.470 38.487 -0.109 0.000 1.153 166 N HN 0.381 nan 8.380 nan 0.000 0.472 167 L N 2.312 123.482 121.223 -0.087 0.000 2.268 167 L HA 0.296 4.633 4.340 -0.006 0.000 0.289 167 L C 0.531 177.348 176.870 -0.087 0.000 1.064 167 L CA -0.175 54.620 54.840 -0.074 0.000 0.824 167 L CB 0.050 42.074 42.059 -0.059 0.000 1.202 167 L HN 0.545 nan 8.230 nan 0.000 0.433 168 C N 2.428 121.674 119.300 -0.091 0.000 2.370 168 C HA 0.503 4.960 4.460 -0.006 0.000 0.371 168 C C 0.418 175.350 174.990 -0.096 0.000 2.631 168 C CA -0.428 58.521 59.018 -0.116 0.000 1.819 168 C CB 1.687 29.352 27.740 -0.126 0.000 2.131 168 C HN 0.756 nan 8.230 nan 0.000 0.400 169 D N -1.020 119.313 120.400 -0.111 0.000 2.616 169 D HA 0.389 5.026 4.640 -0.006 0.000 0.238 169 D C 0.224 176.476 176.300 -0.081 0.000 1.354 169 D CA -0.178 53.778 54.000 -0.073 0.000 0.970 169 D CB 1.517 42.298 40.800 -0.033 0.000 1.369 169 D HN 0.545 nan 8.370 nan 0.000 0.585 170 A N 3.940 126.723 122.820 -0.062 0.000 2.070 170 A HA -0.111 4.206 4.320 -0.006 0.000 0.220 170 A C 1.640 179.199 177.584 -0.043 0.000 1.159 170 A CA 0.964 52.967 52.037 -0.056 0.000 0.656 170 A CB -0.195 18.780 19.000 -0.043 0.000 0.800 170 A HN 0.577 nan 8.150 nan 0.000 0.453 171 M N 0.157 119.740 119.600 -0.028 0.000 2.495 171 M HA 0.006 4.482 4.480 -0.006 0.000 0.237 171 M C 1.762 178.074 176.300 0.019 0.000 1.131 171 M CA 1.351 56.647 55.300 -0.007 0.000 1.032 171 M CB -1.355 31.241 32.600 -0.006 0.000 1.513 171 M HN 0.590 nan 8.290 nan 0.000 0.488 172 T N -2.609 111.946 114.554 0.000 0.000 3.098 172 T HA -0.083 4.263 4.350 -0.006 0.000 0.266 172 T C 1.167 175.941 174.700 0.123 0.000 1.145 172 T CA 0.898 63.024 62.100 0.043 0.000 1.092 172 T CB -0.163 68.648 68.868 -0.095 0.000 0.908 172 T HN 0.240 nan 8.240 nan 0.000 0.526 173 D N 1.131 121.565 120.400 0.058 0.000 2.289 173 D HA 0.117 4.753 4.640 -0.006 0.000 0.207 173 D C 0.607 176.953 176.300 0.075 0.000 0.966 173 D CA 0.573 54.624 54.000 0.086 0.000 0.868 173 D CB 0.181 41.000 40.800 0.032 0.000 0.943 173 D HN 0.438 nan 8.370 nan 0.000 0.514 174 L N 2.119 123.376 121.223 0.057 0.000 2.599 174 L HA 0.291 4.627 4.340 -0.006 0.000 0.241 174 L C -2.385 174.523 176.870 0.063 0.000 1.207 174 L CA -1.689 53.178 54.840 0.045 0.000 0.987 174 L CB 1.158 43.229 42.059 0.020 0.000 1.318 174 L HN -0.359 nan 8.230 nan 0.000 0.458 175 P HA -0.136 nan 4.420 nan 0.000 0.253 175 P C -0.171 177.196 177.300 0.112 0.000 1.159 175 P CA -0.067 63.103 63.100 0.118 0.000 0.779 175 P CB 0.172 31.934 31.700 0.104 0.000 0.745 176 L N 7.889 129.183 121.223 0.119 0.000 2.534 176 L HA 0.190 4.527 4.340 -0.006 0.000 0.271 176 L C -2.029 174.966 176.870 0.208 0.000 1.178 176 L CA -1.694 53.199 54.840 0.088 0.000 0.907 176 L CB -0.530 41.481 42.059 -0.080 0.000 1.164 176 L HN 0.281 nan 8.230 nan 0.000 0.482 177 P HA 0.192 nan 4.420 nan 0.000 0.260 177 P C 0.592 178.053 177.300 0.268 0.000 1.185 177 P CA 1.039 64.245 63.100 0.177 0.000 0.763 177 P CB 0.418 32.188 31.700 0.116 0.000 0.776 178 G N 2.098 111.023 108.800 0.208 0.000 2.176 178 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.232 178 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.232 178 G C 0.248 175.137 174.900 -0.017 0.000 0.986 178 G CA -0.525 44.636 45.100 0.101 0.000 0.643 178 G HN 0.429 nan 8.290 nan 0.000 0.522 179 F N 0.729 120.717 119.950 0.065 0.000 2.850 179 F HA 0.413 4.937 4.527 -0.005 0.000 0.306 179 F C 2.094 177.982 175.800 0.147 0.000 1.162 179 F CA -0.328 57.727 58.000 0.091 0.000 1.327 179 F CB -0.402 38.668 39.000 0.117 0.000 0.953 179 F HN 0.238 nan 8.300 nan 0.000 0.507 180 C N -0.152 119.271 119.300 0.204 0.000 2.363 180 C HA -0.216 4.241 4.460 -0.006 0.000 0.274 180 C C 2.698 177.789 174.990 0.168 0.000 1.183 180 C CA 1.948 61.061 59.018 0.158 0.000 1.771 180 C CB -0.752 27.048 27.740 0.100 0.000 2.059 180 C HN 0.414 nan 8.230 nan 0.000 0.455 181 V N -0.292 119.727 119.914 0.174 0.000 2.237 181 V HA -0.207 3.910 4.120 -0.006 0.000 0.245 181 V C 2.069 178.240 176.094 0.128 0.000 1.046 181 V CA 2.417 64.858 62.300 0.235 0.000 1.007 181 V CB -1.343 30.616 31.823 0.227 0.000 0.638 181 V HN 0.685 nan 8.190 nan 0.000 0.445 182 Y N 1.773 122.088 120.300 0.024 0.000 2.069 182 Y HA -0.349 4.197 4.550 -0.006 0.000 0.278 182 Y C 2.642 178.553 175.900 0.018 0.000 1.175 182 Y CA 2.519 60.627 58.100 0.014 0.000 1.134 182 Y CB -0.922 37.654 38.460 0.193 0.000 0.965 182 Y HN 0.241 nan 8.280 nan 0.000 0.498 183 T N 1.101 115.688 114.554 0.056 0.000 2.720 183 T HA -0.248 4.098 4.350 -0.006 0.000 0.268 183 T C 1.918 176.612 174.700 -0.010 0.000 1.037 183 T CA 2.043 64.150 62.100 0.011 0.000 1.144 183 T CB -0.337 68.641 68.868 0.183 0.000 0.864 183 T HN 0.406 nan 8.240 nan 0.000 0.444 184 M N 0.666 120.241 119.600 -0.041 0.000 2.132 184 M HA -0.026 4.450 4.480 -0.006 0.000 0.263 184 M C 2.804 178.928 176.300 -0.295 0.000 1.065 184 M CA 1.449 56.724 55.300 -0.041 0.000 1.122 184 M CB -0.424 32.304 32.600 0.214 0.000 1.365 184 M HN 0.310 nan 8.290 nan 0.000 0.411 185 A N 0.455 122.840 122.820 -0.726 0.000 1.858 185 A HA -0.160 4.156 4.320 -0.006 0.000 0.216 185 A C 2.158 179.436 177.584 -0.510 0.000 1.190 185 A CA 1.503 52.962 52.037 -0.963 0.000 0.617 185 A CB -0.473 17.942 19.000 -0.974 0.000 0.827 185 A HN 0.237 nan 8.150 nan 0.000 0.443 186 K N -0.313 119.788 120.400 -0.498 0.000 2.063 186 K HA -0.164 4.153 4.320 -0.006 0.000 0.208 186 K C 1.880 178.308 176.600 -0.285 0.000 1.048 186 K CA 1.620 57.658 56.287 -0.414 0.000 0.928 186 K CB -0.801 31.382 32.500 -0.529 0.000 0.713 186 K HN 0.708 nan 8.250 nan 0.000 0.442 187 H N 0.094 119.019 119.070 -0.242 0.000 2.352 187 H HA -0.070 4.483 4.556 -0.005 0.000 0.299 187 H C 1.887 177.138 175.328 -0.129 0.000 1.097 187 H CA 1.501 57.461 56.048 -0.147 0.000 1.311 187 H CB 0.150 29.852 29.762 -0.100 0.000 1.377 187 H HN 0.223 nan 8.280 nan 0.000 0.504 188 A N 0.952 123.746 122.820 -0.043 0.000 1.972 188 A HA -0.128 4.188 4.320 -0.006 0.000 0.219 188 A C 2.445 179.974 177.584 -0.092 0.000 1.169 188 A CA 1.019 53.025 52.037 -0.051 0.000 0.635 188 A CB -0.591 18.371 19.000 -0.064 0.000 0.810 188 A HN 0.283 nan 8.150 nan 0.000 0.446 189 L N 0.024 121.158 121.223 -0.148 0.000 2.093 189 L HA 0.020 4.356 4.340 -0.006 0.000 0.208 189 L C 2.338 179.133 176.870 -0.124 0.000 1.085 189 L CA 2.113 56.865 54.840 -0.146 0.000 0.755 189 L CB -0.978 40.973 42.059 -0.180 0.000 0.904 189 L HN 0.287 nan 8.230 nan 0.000 0.435 190 G N -1.140 107.579 108.800 -0.134 0.000 2.402 190 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.216 190 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.216 190 G C 1.520 176.375 174.900 -0.075 0.000 1.162 190 G CA 0.508 45.538 45.100 -0.117 0.000 0.777 190 G HN 0.566 nan 8.290 nan 0.000 0.539 191 G N 0.796 109.564 108.800 -0.054 0.000 2.422 191 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.218 191 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.218 191 G C 1.732 176.610 174.900 -0.037 0.000 1.146 191 G CA 1.054 46.136 45.100 -0.030 0.000 0.769 191 G HN 0.407 nan 8.290 nan 0.000 0.547 192 L N 1.127 122.320 121.223 -0.051 0.000 2.017 192 L HA -0.010 4.327 4.340 -0.006 0.000 0.208 192 L C 2.863 179.700 176.870 -0.054 0.000 1.073 192 L CA 2.654 57.463 54.840 -0.052 0.000 0.745 192 L CB -1.148 40.869 42.059 -0.070 0.000 0.894 192 L HN 0.183 nan 8.230 nan 0.000 0.432 193 T N -0.052 114.462 114.554 -0.067 0.000 2.635 193 T HA -0.224 4.122 4.350 -0.006 0.000 0.267 193 T C 2.009 176.676 174.700 -0.055 0.000 1.040 193 T CA 1.984 64.044 62.100 -0.068 0.000 1.156 193 T CB -0.252 68.571 68.868 -0.075 0.000 0.863 193 T HN 0.379 nan 8.240 nan 0.000 0.430 194 R N 0.666 121.137 120.500 -0.048 0.000 2.090 194 R HA 0.134 4.470 4.340 -0.006 0.000 0.228 194 R C 2.856 179.136 176.300 -0.033 0.000 1.110 194 R CA 1.082 57.158 56.100 -0.040 0.000 0.973 194 R CB -0.433 29.847 30.300 -0.034 0.000 0.869 194 R HN 0.372 nan 8.270 nan 0.000 0.440 195 A N 1.417 124.220 122.820 -0.027 0.000 1.873 195 A HA -0.092 4.225 4.320 -0.006 0.000 0.215 195 A C 2.380 179.954 177.584 -0.017 0.000 1.186 195 A CA 1.672 53.698 52.037 -0.018 0.000 0.616 195 A CB -0.623 18.369 19.000 -0.012 0.000 0.823 195 A HN 0.371 nan 8.150 nan 0.000 0.442 196 A N -0.109 122.699 122.820 -0.021 0.000 1.902 196 A HA 0.168 4.484 4.320 -0.006 0.000 0.217 196 A C 2.531 180.102 177.584 -0.021 0.000 1.181 196 A CA 2.155 54.184 52.037 -0.015 0.000 0.623 196 A CB -1.156 17.831 19.000 -0.021 0.000 0.818 196 A HN 1.120 nan 8.150 nan 0.000 0.443 197 A N -0.310 122.488 122.820 -0.036 0.000 1.884 197 A HA -0.170 4.147 4.320 -0.006 0.000 0.219 197 A C 2.191 179.747 177.584 -0.047 0.000 1.197 197 A CA 2.065 54.075 52.037 -0.046 0.000 0.637 197 A CB -0.776 18.191 19.000 -0.055 0.000 0.827 197 A HN 0.779 nan 8.150 nan 0.000 0.450 198 L N -0.392 120.806 121.223 -0.042 0.000 2.005 198 L HA -0.094 4.242 4.340 -0.006 0.000 0.207 198 L C 2.308 179.157 176.870 -0.035 0.000 1.072 198 L CA 2.691 57.505 54.840 -0.043 0.000 0.744 198 L CB -0.751 41.288 42.059 -0.034 0.000 0.895 198 L HN 0.583 nan 8.230 nan 0.000 0.433 199 E N -0.958 119.230 120.200 -0.020 0.000 2.110 199 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 199 E C 1.731 178.327 176.600 -0.005 0.000 0.988 199 E CA 1.053 57.448 56.400 -0.009 0.000 0.804 199 E CB -0.012 29.690 29.700 0.004 0.000 0.745 199 E HN 0.340 nan 8.360 nan 0.000 0.458 200 L N 0.037 121.259 121.223 -0.002 0.000 2.591 200 L HA 0.163 4.499 4.340 -0.006 0.000 0.228 200 L C 1.775 178.633 176.870 -0.019 0.000 1.133 200 L CA 0.667 55.515 54.840 0.013 0.000 0.880 200 L CB -0.447 41.637 42.059 0.042 0.000 1.033 200 L HN 0.103 nan 8.230 nan 0.000 0.450 201 A N 0.804 123.591 122.820 -0.056 0.000 1.883 201 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 201 A C 0.019 177.495 177.584 -0.181 0.000 1.186 201 A CA 1.581 53.553 52.037 -0.109 0.000 0.624 201 A CB -1.687 17.245 19.000 -0.113 0.000 0.822 201 A HN 0.324 nan 8.150 nan 0.000 0.444 202 P HA -0.107 nan 4.420 nan 0.000 0.222 202 P C 0.940 178.153 177.300 -0.146 0.000 1.147 202 P CA 0.799 63.800 63.100 -0.166 0.000 0.790 202 P CB 0.021 31.680 31.700 -0.068 0.000 0.780 203 R N -1.841 118.636 120.500 -0.040 0.000 2.334 203 R HA 0.103 4.440 4.340 -0.006 0.000 0.220 203 R C -0.011 176.417 176.300 0.213 0.000 0.917 203 R CA -0.046 56.119 56.100 0.107 0.000 1.073 203 R CB -1.235 29.121 30.300 0.092 0.000 1.056 203 R HN 0.341 nan 8.270 nan 0.000 0.506 204 H N -0.649 118.438 119.070 0.027 0.000 2.862 204 H HA -0.140 4.413 4.556 -0.006 0.000 0.290 204 H C -0.422 174.935 175.328 0.048 0.000 1.211 204 H CA 0.712 56.777 56.048 0.028 0.000 1.140 204 H CB -1.967 27.812 29.762 0.029 0.000 1.341 204 H HN 0.201 nan 8.280 nan 0.000 0.392 205 I N 1.049 121.695 120.570 0.125 0.000 2.339 205 I HA 0.253 4.420 4.170 -0.006 0.000 0.290 205 I C 0.564 176.712 176.117 0.051 0.000 0.994 205 I CA -0.481 60.902 61.300 0.138 0.000 1.191 205 I CB 1.263 39.388 38.000 0.208 0.000 1.343 205 I HN 0.090 nan 8.210 nan 0.000 0.458 206 R N 4.937 125.452 120.500 0.025 0.000 2.357 206 R HA 0.591 4.928 4.340 -0.006 0.000 0.296 206 R C -1.020 175.247 176.300 -0.055 0.000 1.052 206 R CA -0.586 55.497 56.100 -0.029 0.000 0.988 206 R CB 1.669 31.945 30.300 -0.041 0.000 1.025 206 R HN 0.341 nan 8.270 nan 0.000 0.469 207 V N 4.220 124.095 119.914 -0.066 0.000 2.409 207 V HA 0.326 4.442 4.120 -0.006 0.000 0.290 207 V C -0.419 175.628 176.094 -0.078 0.000 1.017 207 V CA -0.810 61.440 62.300 -0.083 0.000 0.841 207 V CB 1.240 33.019 31.823 -0.073 0.000 1.003 207 V HN 0.803 nan 8.190 nan 0.000 0.426 208 N N 2.322 120.972 118.700 -0.085 0.000 2.966 208 N HA 0.923 5.659 4.740 -0.006 0.000 0.314 208 N C -0.655 174.811 175.510 -0.073 0.000 1.397 208 N CA -0.473 52.536 53.050 -0.069 0.000 0.776 208 N CB 2.581 41.033 38.487 -0.059 0.000 1.576 208 N HN 0.730 nan 8.380 nan 0.000 0.592 209 A N -0.117 122.670 122.820 -0.056 0.000 2.606 209 A HA 0.644 4.961 4.320 -0.006 0.000 0.293 209 A C -1.522 176.039 177.584 -0.040 0.000 1.082 209 A CA -0.491 51.509 52.037 -0.061 0.000 0.685 209 A CB 1.203 20.159 19.000 -0.074 0.000 1.284 209 A HN 0.246 nan 8.150 nan 0.000 0.408 210 V N 0.758 120.647 119.914 -0.043 0.000 2.487 210 V HA 0.690 4.807 4.120 -0.006 0.000 0.298 210 V C 0.260 176.327 176.094 -0.044 0.000 1.028 210 V CA -0.029 62.254 62.300 -0.028 0.000 0.860 210 V CB 1.529 33.341 31.823 -0.018 0.000 0.991 210 V HN 1.466 nan 8.190 nan 0.000 0.427 211 A N 7.352 130.147 122.820 -0.042 0.000 2.511 211 A HA 0.809 5.125 4.320 -0.006 0.000 0.340 211 A C -2.692 174.865 177.584 -0.045 0.000 1.396 211 A CA -1.609 50.396 52.037 -0.053 0.000 0.887 211 A CB 0.403 19.365 19.000 -0.063 0.000 1.145 211 A HN 0.601 nan 8.150 nan 0.000 0.497 212 P HA 0.296 nan 4.420 nan 0.000 0.272 212 P C 0.974 178.248 177.300 -0.043 0.000 1.240 212 P CA 0.232 63.308 63.100 -0.041 0.000 0.791 212 P CB 1.194 32.867 31.700 -0.045 0.000 0.978 213 G N 0.435 109.213 108.800 -0.037 0.000 2.543 213 G HA2 0.241 4.197 3.960 -0.006 0.000 0.221 213 G HA3 0.241 4.197 3.960 -0.006 0.000 0.221 213 G C -0.728 174.152 174.900 -0.033 0.000 1.902 213 G CA 0.224 45.304 45.100 -0.033 0.000 0.838 213 G HN 0.463 nan 8.290 nan 0.000 0.650 214 L N 1.552 122.764 121.223 -0.019 0.000 2.295 214 L HA 0.702 5.038 4.340 -0.006 0.000 0.281 214 L C 0.185 177.046 176.870 -0.015 0.000 1.018 214 L CA -0.349 54.488 54.840 -0.004 0.000 0.841 214 L CB 1.252 43.331 42.059 0.032 0.000 1.218 214 L HN 0.301 nan 8.230 nan 0.000 0.424 215 S N 3.869 119.549 115.700 -0.035 0.000 2.702 215 S HA 0.596 5.063 4.470 -0.006 0.000 0.272 215 S C -0.151 174.425 174.600 -0.040 0.000 1.068 215 S CA -0.801 57.378 58.200 -0.035 0.000 0.964 215 S CB 0.342 63.517 63.200 -0.042 0.000 1.307 215 S HN 0.548 nan 8.310 nan 0.000 0.567 216 L N 2.512 123.710 121.223 -0.041 0.000 2.706 216 L HA 0.002 4.338 4.340 -0.006 0.000 0.282 216 L C -0.258 176.577 176.870 -0.059 0.000 1.219 216 L CA 0.123 54.937 54.840 -0.043 0.000 0.935 216 L CB -0.629 41.409 42.059 -0.036 0.000 1.204 216 L HN 0.475 nan 8.230 nan 0.000 0.491 217 L N 5.510 126.694 121.223 -0.065 0.000 2.453 217 L HA 0.302 4.639 4.340 -0.006 0.000 0.261 217 L C -1.841 174.984 176.870 -0.075 0.000 1.179 217 L CA -1.922 52.859 54.840 -0.097 0.000 0.813 217 L CB 0.123 42.103 42.059 -0.132 0.000 1.110 217 L HN 0.393 nan 8.230 nan 0.000 0.466 218 P HA 0.025 nan 4.420 nan 0.000 0.263 218 P C -1.893 175.384 177.300 -0.039 0.000 1.195 218 P CA -0.881 62.199 63.100 -0.033 0.000 0.762 218 P CB 0.157 31.848 31.700 -0.016 0.000 0.799 219 P HA -0.204 nan 4.420 nan 0.000 0.220 219 P C 0.789 178.077 177.300 -0.020 0.000 1.144 219 P CA 1.374 64.461 63.100 -0.021 0.000 0.800 219 P CB -0.030 31.663 31.700 -0.011 0.000 0.772 220 A N -0.811 121.999 122.820 -0.015 0.000 2.178 220 A HA 0.106 4.423 4.320 -0.006 0.000 0.211 220 A C 1.440 179.010 177.584 -0.024 0.000 1.157 220 A CA -0.194 51.835 52.037 -0.013 0.000 0.780 220 A CB -0.832 18.167 19.000 -0.002 0.000 0.828 220 A HN 0.215 nan 8.150 nan 0.000 0.476 221 M N 1.639 121.213 119.600 -0.044 0.000 2.246 221 M HA 0.217 4.693 4.480 -0.006 0.000 0.350 221 M C -2.589 173.679 176.300 -0.054 0.000 1.406 221 M CA -1.770 53.490 55.300 -0.067 0.000 1.089 221 M CB 0.555 33.073 32.600 -0.136 0.000 1.782 221 M HN -0.088 nan 8.290 nan 0.000 0.457 222 P HA 0.018 nan 4.420 nan 0.000 0.268 222 P C -0.269 177.018 177.300 -0.022 0.000 1.205 222 P CA 0.074 63.162 63.100 -0.020 0.000 0.771 222 P CB 0.518 32.215 31.700 -0.006 0.000 0.858 223 Q N 1.636 121.427 119.800 -0.014 0.000 2.152 223 Q HA -0.258 4.078 4.340 -0.006 0.000 0.206 223 Q C 1.549 177.552 176.000 0.005 0.000 0.985 223 Q CA 1.722 57.520 55.803 -0.009 0.000 0.863 223 Q CB -0.193 28.542 28.738 -0.005 0.000 0.904 223 Q HN 0.610 nan 8.270 nan 0.000 0.422 224 E N -0.200 120.007 120.200 0.012 0.000 2.085 224 E HA -0.161 4.186 4.350 -0.006 0.000 0.194 224 E C 2.017 178.646 176.600 0.049 0.000 0.994 224 E CA 1.602 58.018 56.400 0.027 0.000 0.801 224 E CB -0.032 29.683 29.700 0.025 0.000 0.743 224 E HN 0.321 nan 8.360 nan 0.000 0.453 225 T N 1.096 115.675 114.554 0.042 0.000 2.821 225 T HA -0.137 4.209 4.350 -0.006 0.000 0.267 225 T C 1.823 176.568 174.700 0.074 0.000 1.046 225 T CA 0.954 63.101 62.100 0.079 0.000 1.139 225 T CB -0.107 68.775 68.868 0.022 0.000 0.871 225 T HN 0.180 nan 8.240 nan 0.000 0.454 226 Q N 0.443 120.230 119.800 -0.022 0.000 2.124 226 Q HA -0.116 4.220 4.340 -0.006 0.000 0.202 226 Q C 2.328 178.369 176.000 0.068 0.000 0.977 226 Q CA 1.089 56.865 55.803 -0.045 0.000 0.850 226 Q CB -0.121 28.582 28.738 -0.059 0.000 0.901 226 Q HN 0.337 nan 8.270 nan 0.000 0.429 227 E N 1.097 121.336 120.200 0.065 0.000 2.150 227 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 227 E C 1.397 178.055 176.600 0.096 0.000 0.985 227 E CA 0.956 57.396 56.400 0.066 0.000 0.814 227 E CB 0.149 29.873 29.700 0.041 0.000 0.752 227 E HN 0.337 nan 8.360 nan 0.000 0.466 228 E N -1.202 119.082 120.200 0.140 0.000 2.204 228 E HA -0.169 4.177 4.350 -0.006 0.000 0.194 228 E C 1.459 178.133 176.600 0.124 0.000 0.989 228 E CA 0.712 57.185 56.400 0.122 0.000 0.824 228 E CB -0.093 29.686 29.700 0.133 0.000 0.756 228 E HN 0.352 nan 8.360 nan 0.000 0.477 229 Y N 0.891 121.188 120.300 -0.005 0.000 2.206 229 Y HA -0.033 4.514 4.550 -0.006 0.000 0.292 229 Y C 2.343 178.235 175.900 -0.013 0.000 1.123 229 Y CA 0.824 58.918 58.100 -0.011 0.000 1.142 229 Y CB -0.175 38.277 38.460 -0.013 0.000 1.006 229 Y HN -0.113 nan 8.280 nan 0.000 0.518 230 R N 0.032 120.628 120.500 0.160 0.000 2.096 230 R HA -0.198 4.138 4.340 -0.006 0.000 0.240 230 R C 2.204 178.529 176.300 0.041 0.000 1.139 230 R CA 1.663 57.809 56.100 0.077 0.000 0.952 230 R CB -0.474 29.857 30.300 0.052 0.000 0.854 230 R HN 0.297 nan 8.270 nan 0.000 0.436 231 R N 0.887 121.409 120.500 0.036 0.000 2.249 231 R HA -0.115 4.222 4.340 -0.006 0.000 0.230 231 R C 1.789 178.087 176.300 -0.003 0.000 1.121 231 R CA 1.151 57.259 56.100 0.014 0.000 0.997 231 R CB -0.013 30.294 30.300 0.013 0.000 0.867 231 R HN 0.237 nan 8.270 nan 0.000 0.465 232 K N 0.030 120.423 120.400 -0.012 0.000 2.418 232 K HA 0.056 4.373 4.320 -0.006 0.000 0.195 232 K C 0.075 176.662 176.600 -0.022 0.000 1.035 232 K CA 0.238 56.506 56.287 -0.031 0.000 1.003 232 K CB 0.550 33.008 32.500 -0.069 0.000 0.793 232 K HN -0.059 nan 8.250 nan 0.000 0.494 233 V N 3.330 123.239 119.914 -0.009 0.000 2.439 233 V HA 0.024 4.141 4.120 -0.006 0.000 0.271 233 V C -1.639 174.450 176.094 -0.010 0.000 1.040 233 V CA -1.119 61.175 62.300 -0.008 0.000 1.002 233 V CB 0.946 32.768 31.823 -0.001 0.000 1.000 233 V HN 0.032 nan 8.190 nan 0.000 0.477 234 P HA -0.135 nan 4.420 nan 0.000 0.215 234 P C 0.518 177.812 177.300 -0.011 0.000 1.157 234 P CA 0.739 63.831 63.100 -0.012 0.000 0.874 234 P CB 0.171 31.863 31.700 -0.014 0.000 0.790 235 L N -0.400 120.816 121.223 -0.011 0.000 2.334 235 L HA 0.442 4.779 4.340 -0.006 0.000 0.286 235 L C 1.181 178.046 176.870 -0.009 0.000 1.108 235 L CA 0.469 55.302 54.840 -0.011 0.000 0.875 235 L CB -1.046 41.005 42.059 -0.014 0.000 1.246 235 L HN 0.322 nan 8.230 nan 0.000 0.439 236 G N 2.846 111.642 108.800 -0.007 0.000 2.205 236 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.261 236 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.261 236 G C 0.483 175.382 174.900 -0.002 0.000 0.980 236 G CA 0.317 45.414 45.100 -0.005 0.000 0.632 236 G HN 0.706 nan 8.290 nan 0.000 0.533 237 Q N -1.084 118.715 119.800 -0.001 0.000 2.452 237 Q HA -0.020 4.316 4.340 -0.006 0.000 0.318 237 Q C 0.226 176.231 176.000 0.008 0.000 1.386 237 Q CA 1.639 57.444 55.803 0.003 0.000 0.872 237 Q CB -1.814 26.926 28.738 0.004 0.000 1.151 237 Q HN 1.662 nan 8.270 nan 0.000 0.417 238 S N -0.730 114.974 115.700 0.007 0.000 2.579 238 S HA 0.563 5.030 4.470 -0.006 0.000 0.272 238 S C -1.046 173.559 174.600 0.008 0.000 1.141 238 S CA -0.757 57.448 58.200 0.008 0.000 0.843 238 S CB 1.284 64.485 63.200 0.002 0.000 1.122 238 S HN 0.311 nan 8.310 nan 0.000 0.468 239 E N 2.252 122.458 120.200 0.009 0.000 2.349 239 E HA 0.549 4.895 4.350 -0.006 0.000 0.262 239 E C -0.016 176.580 176.600 -0.005 0.000 1.088 239 E CA -0.619 55.784 56.400 0.004 0.000 0.899 239 E CB 1.089 30.790 29.700 0.003 0.000 1.044 239 E HN 0.703 nan 8.360 nan 0.000 0.420 240 A N 2.282 125.096 122.820 -0.010 0.000 2.450 240 A HA 0.263 4.580 4.320 -0.006 0.000 0.255 240 A C 0.618 178.194 177.584 -0.014 0.000 1.096 240 A CA 0.014 52.043 52.037 -0.013 0.000 0.778 240 A CB -0.150 18.840 19.000 -0.017 0.000 1.031 240 A HN 0.727 nan 8.150 nan 0.000 0.494 241 S N 2.098 117.792 115.700 -0.011 0.000 2.608 241 S HA 0.432 4.899 4.470 -0.006 0.000 0.261 241 S C 1.331 175.927 174.600 -0.007 0.000 1.314 241 S CA -0.105 58.090 58.200 -0.010 0.000 0.992 241 S CB 0.982 64.178 63.200 -0.006 0.000 0.935 241 S HN 1.556 nan 8.310 nan 0.000 0.564 242 A N 1.508 124.325 122.820 -0.004 0.000 1.930 242 A HA 0.195 4.511 4.320 -0.006 0.000 0.217 242 A C 2.412 180.004 177.584 0.012 0.000 1.175 242 A CA 1.647 53.687 52.037 0.004 0.000 0.627 242 A CB -1.692 17.315 19.000 0.011 0.000 0.815 242 A HN 1.359 nan 8.150 nan 0.000 0.443 243 A N -0.522 122.306 122.820 0.013 0.000 1.933 243 A HA -0.229 4.087 4.320 -0.006 0.000 0.218 243 A C 2.098 179.689 177.584 0.012 0.000 1.175 243 A CA 1.682 53.729 52.037 0.018 0.000 0.628 243 A CB -0.578 18.432 19.000 0.017 0.000 0.814 243 A HN 0.664 nan 8.150 nan 0.000 0.444 244 Q N -0.758 119.044 119.800 0.004 0.000 2.170 244 Q HA -0.110 4.226 4.340 -0.006 0.000 0.203 244 Q C 1.892 177.891 176.000 -0.001 0.000 0.976 244 Q CA 1.130 56.932 55.803 -0.001 0.000 0.858 244 Q CB -0.218 28.515 28.738 -0.008 0.000 0.907 244 Q HN 0.605 nan 8.270 nan 0.000 0.433 245 I N 0.488 121.057 120.570 -0.001 0.000 2.286 245 I HA -0.141 4.026 4.170 -0.006 0.000 0.245 245 I C 2.344 178.464 176.117 0.006 0.000 1.104 245 I CA 1.048 62.346 61.300 -0.002 0.000 1.397 245 I CB -1.522 36.472 38.000 -0.009 0.000 1.072 245 I HN 0.085 nan 8.210 nan 0.000 0.417 246 A N 0.742 123.568 122.820 0.010 0.000 1.978 246 A HA -0.233 4.083 4.320 -0.006 0.000 0.220 246 A C 1.960 179.559 177.584 0.025 0.000 1.170 246 A CA 1.937 53.982 52.037 0.013 0.000 0.636 246 A CB -0.618 18.393 19.000 0.019 0.000 0.810 246 A HN 0.363 nan 8.150 nan 0.000 0.448 247 D N 0.093 120.510 120.400 0.030 0.000 2.123 247 D HA -0.101 4.536 4.640 -0.006 0.000 0.196 247 D C 2.245 178.593 176.300 0.080 0.000 0.992 247 D CA 1.661 55.688 54.000 0.045 0.000 0.833 247 D CB -0.419 40.394 40.800 0.022 0.000 0.954 247 D HN 0.449 nan 8.370 nan 0.000 0.455 248 A N 0.533 123.391 122.820 0.064 0.000 1.898 248 A HA -0.088 4.228 4.320 -0.006 0.000 0.216 248 A C 2.398 180.063 177.584 0.136 0.000 1.181 248 A CA 0.721 52.826 52.037 0.112 0.000 0.620 248 A CB -0.601 18.434 19.000 0.058 0.000 0.819 248 A HN 0.183 nan 8.150 nan 0.000 0.442 249 I N -0.172 120.432 120.570 0.057 0.000 2.226 249 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 249 I C 2.965 179.086 176.117 0.007 0.000 1.100 249 I CA 1.046 62.352 61.300 0.010 0.000 1.374 249 I CB -0.369 37.614 38.000 -0.030 0.000 1.057 249 I HN 0.347 nan 8.210 nan 0.000 0.413 250 A N 0.823 123.664 122.820 0.036 0.000 1.902 250 A HA -0.265 4.052 4.320 -0.006 0.000 0.217 250 A C 2.241 179.875 177.584 0.084 0.000 1.181 250 A CA 1.561 53.624 52.037 0.044 0.000 0.623 250 A CB -0.964 18.077 19.000 0.069 0.000 0.818 250 A HN 0.480 nan 8.150 nan 0.000 0.443 251 F N 0.695 120.646 119.950 0.001 0.000 2.102 251 F HA -0.127 4.396 4.527 -0.007 0.000 0.298 251 F C 1.828 177.633 175.800 0.009 0.000 1.105 251 F CA 1.728 59.733 58.000 0.009 0.000 1.239 251 F CB -0.411 38.591 39.000 0.004 0.000 0.991 251 F HN 0.128 nan 8.300 nan 0.000 0.474 252 L N 0.274 121.370 121.223 -0.211 0.000 2.191 252 L HA -0.168 4.169 4.340 -0.006 0.000 0.212 252 L C 2.419 179.144 176.870 -0.241 0.000 1.103 252 L CA 1.247 55.900 54.840 -0.310 0.000 0.769 252 L CB -0.800 41.202 42.059 -0.095 0.000 0.908 252 L HN 0.324 nan 8.230 nan 0.000 0.438 253 V N -3.987 115.837 119.914 -0.151 0.000 2.649 253 V HA 0.024 4.140 4.120 -0.006 0.000 0.248 253 V C 1.642 177.711 176.094 -0.042 0.000 1.054 253 V CA 0.415 62.662 62.300 -0.087 0.000 1.073 253 V CB -0.655 31.113 31.823 -0.091 0.000 0.699 253 V HN 0.424 nan 8.190 nan 0.000 0.463 254 S N 0.510 116.169 115.700 -0.070 0.000 2.580 254 S HA 0.098 4.564 4.470 -0.006 0.000 0.261 254 S C 0.915 175.468 174.600 -0.078 0.000 1.366 254 S CA 0.325 58.506 58.200 -0.032 0.000 0.996 254 S CB 0.665 63.859 63.200 -0.010 0.000 0.902 254 S HN 0.367 nan 8.310 nan 0.000 0.566 255 K N 0.235 120.619 120.400 -0.027 0.000 2.362 255 K HA 0.028 4.345 4.320 -0.006 0.000 0.200 255 K C 0.808 177.388 176.600 -0.034 0.000 1.046 255 K CA 1.047 57.322 56.287 -0.021 0.000 0.952 255 K CB -0.426 32.075 32.500 0.001 0.000 0.753 255 K HN 0.615 nan 8.250 nan 0.000 0.466 256 D N -0.747 119.623 120.400 -0.050 0.000 2.378 256 D HA 0.001 4.637 4.640 -0.006 0.000 0.227 256 D C 0.124 176.343 176.300 -0.134 0.000 1.012 256 D CA 0.551 54.548 54.000 -0.006 0.000 0.905 256 D CB 0.383 41.272 40.800 0.148 0.000 0.895 256 D HN 0.209 nan 8.370 nan 0.000 0.532 257 A N -0.602 122.055 122.820 -0.271 0.000 2.594 257 A HA 0.469 4.785 4.320 -0.006 0.000 0.292 257 A C 1.885 179.402 177.584 -0.111 0.000 1.026 257 A CA 0.062 51.913 52.037 -0.310 0.000 0.983 257 A CB 0.140 18.730 19.000 -0.684 0.000 1.233 257 A HN 0.135 nan 8.150 nan 0.000 0.519 258 G N -1.134 107.649 108.800 -0.027 0.000 2.501 258 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.220 258 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.220 258 G C 0.992 175.950 174.900 0.098 0.000 1.114 258 G CA 1.440 46.559 45.100 0.033 0.000 0.757 258 G HN 0.581 nan 8.290 nan 0.000 0.559 259 Y N 0.415 120.700 120.300 -0.025 0.000 2.458 259 Y HA 0.455 5.001 4.550 -0.007 0.000 0.256 259 Y C 0.735 176.626 175.900 -0.014 0.000 1.159 259 Y CA -1.143 56.952 58.100 -0.009 0.000 1.261 259 Y CB 0.355 38.817 38.460 0.003 0.000 1.119 259 Y HN -0.033 nan 8.280 nan 0.000 0.524 260 I N 0.984 121.562 120.570 0.013 0.000 2.315 260 I HA 0.278 4.445 4.170 -0.006 0.000 0.291 260 I C -0.022 176.047 176.117 -0.081 0.000 1.006 260 I CA -0.164 61.119 61.300 -0.029 0.000 1.265 260 I CB 1.277 39.271 38.000 -0.010 0.000 1.387 260 I HN -0.088 nan 8.210 nan 0.000 0.475 261 T N 3.763 118.259 114.554 -0.096 0.000 3.193 261 T HA 0.523 4.869 4.350 -0.006 0.000 0.332 261 T C 0.236 174.890 174.700 -0.077 0.000 1.208 261 T CA 0.291 62.336 62.100 -0.091 0.000 1.080 261 T CB 1.249 70.050 68.868 -0.111 0.000 1.180 261 T HN 0.981 nan 8.240 nan 0.000 0.469 262 G N 2.766 111.529 108.800 -0.062 0.000 2.141 262 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.242 262 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.242 262 G C 0.192 175.068 174.900 -0.040 0.000 0.982 262 G CA 0.655 45.723 45.100 -0.053 0.000 0.662 262 G HN 1.486 nan 8.290 nan 0.000 0.527 263 T N -1.356 113.179 114.554 -0.032 0.000 2.855 263 T HA 0.684 5.030 4.350 -0.006 0.000 0.281 263 T C -0.097 174.593 174.700 -0.017 0.000 1.007 263 T CA 0.305 62.396 62.100 -0.015 0.000 1.009 263 T CB 2.264 71.139 68.868 0.011 0.000 0.983 263 T HN 0.316 nan 8.240 nan 0.000 0.455 264 T N 4.451 118.994 114.554 -0.019 0.000 2.749 264 T HA 0.464 4.811 4.350 -0.006 0.000 0.287 264 T C -0.534 174.161 174.700 -0.009 0.000 0.970 264 T CA -0.593 61.491 62.100 -0.027 0.000 0.980 264 T CB 0.785 69.624 68.868 -0.048 0.000 0.924 264 T HN 0.638 nan 8.240 nan 0.000 0.456 265 L N 4.497 125.721 121.223 0.002 0.000 2.255 265 L HA 0.464 4.800 4.340 -0.006 0.000 0.289 265 L C 0.205 177.071 176.870 -0.006 0.000 1.046 265 L CA -0.450 54.400 54.840 0.016 0.000 0.816 265 L CB 0.405 42.498 42.059 0.057 0.000 1.197 265 L HN 0.470 nan 8.230 nan 0.000 0.427 266 K N 4.173 124.564 120.400 -0.015 0.000 2.322 266 K HA 0.468 4.784 4.320 -0.006 0.000 0.283 266 K C -1.217 175.369 176.600 -0.024 0.000 1.042 266 K CA -0.400 55.873 56.287 -0.024 0.000 0.958 266 K CB 0.760 33.244 32.500 -0.026 0.000 0.984 266 K HN 0.534 nan 8.250 nan 0.000 0.473 267 V N 5.502 125.401 119.914 -0.026 0.000 2.467 267 V HA 0.090 4.206 4.120 -0.006 0.000 0.260 267 V C -0.510 175.569 176.094 -0.026 0.000 0.963 267 V CA -0.621 61.664 62.300 -0.026 0.000 0.856 267 V CB 0.647 32.457 31.823 -0.022 0.000 1.087 267 V HN 0.980 nan 8.190 nan 0.000 0.467 268 D N 1.373 121.758 120.400 -0.025 0.000 2.527 268 D HA 0.150 4.786 4.640 -0.006 0.000 0.224 268 D C 1.338 177.626 176.300 -0.020 0.000 1.217 268 D CA 0.348 54.334 54.000 -0.024 0.000 0.819 268 D CB 0.813 41.598 40.800 -0.025 0.000 1.061 268 D HN 0.644 nan 8.370 nan 0.000 0.515 269 G N 0.719 109.507 108.800 -0.021 0.000 2.321 269 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.287 269 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.287 269 G C 1.270 176.159 174.900 -0.018 0.000 1.018 269 G CA 0.748 45.837 45.100 -0.018 0.000 0.855 269 G HN 1.409 nan 8.290 nan 0.000 0.507 270 G N -1.880 106.908 108.800 -0.019 0.000 2.162 270 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.260 270 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.260 270 G C 1.214 176.103 174.900 -0.018 0.000 0.976 270 G CA 1.024 46.113 45.100 -0.018 0.000 0.655 270 G HN 1.548 nan 8.290 nan 0.000 0.533 271 L N 0.893 122.105 121.223 -0.019 0.000 2.013 271 L HA 0.081 4.417 4.340 -0.006 0.000 0.212 271 L C 2.471 179.328 176.870 -0.022 0.000 1.073 271 L CA 2.680 57.508 54.840 -0.022 0.000 0.753 271 L CB -0.422 41.624 42.059 -0.022 0.000 0.890 271 L HN 0.492 nan 8.230 nan 0.000 0.432 272 I N -1.104 119.453 120.570 -0.021 0.000 3.083 272 I HA -0.224 3.942 4.170 -0.006 0.000 0.273 272 I C 1.345 177.453 176.117 -0.015 0.000 1.297 272 I CA 0.352 61.642 61.300 -0.018 0.000 1.452 272 I CB 0.095 38.084 38.000 -0.019 0.000 1.078 272 I HN 0.280 nan 8.210 nan 0.000 0.484 273 L N 0.662 121.876 121.223 -0.016 0.000 2.375 273 L HA 0.251 4.587 4.340 -0.006 0.000 0.215 273 L C 1.456 178.318 176.870 -0.014 0.000 1.108 273 L CA 0.519 55.351 54.840 -0.014 0.000 0.830 273 L CB -1.398 40.653 42.059 -0.013 0.000 0.959 273 L HN 0.102 nan 8.230 nan 0.000 0.457 274 A N 1.160 123.970 122.820 -0.017 0.000 2.440 274 A HA 0.391 4.707 4.320 -0.006 0.000 0.251 274 A C 0.346 177.919 177.584 -0.018 0.000 1.089 274 A CA -0.324 51.702 52.037 -0.018 0.000 0.779 274 A CB 0.044 19.031 19.000 -0.023 0.000 1.022 274 A HN 0.265 nan 8.150 nan 0.000 0.492 275 R N 2.236 122.727 120.500 -0.015 0.000 2.486 275 R HA 0.599 4.936 4.340 -0.006 0.000 0.286 275 R C 0.410 176.699 176.300 -0.017 0.000 0.999 275 R CA -0.074 56.017 56.100 -0.014 0.000 0.993 275 R CB 0.954 31.248 30.300 -0.010 0.000 1.084 275 R HN 0.741 nan 8.270 nan 0.000 0.487 276 A N 0.000 122.810 122.820 -0.016 0.000 2.254 276 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 276 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 276 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486