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 2jgt_1_A DATA FIRST_RESID 45 DATA SEQUENCE EPFAIVMEQV KSPTEAVIRG KDTILLGTYN YMGMTFDPDV IAAGKEALEK DATA SEQUENCE FGSGTNGSRM LNGTFHDHME VEQALRDFYG TTGAIVFSTG YMANLGIIST DATA SEQUENCE LAXXGEYVIL DADSHASIYX XXXQGNAEIV RFRHNSVEDL DKRLGRLPKE DATA SEQUENCE PAKLVVLEGV YSMLGDIAPL KEMVAVAKKH GAMVLVDEAH SMGFFGPNGR DATA SEQUENCE GVYEAQGLEG QIDFVVGTFS KSVGTVGGFV VSNHPKFEAV RLACRPYIFT DATA SEQUENCE ASLPPSVVAT ATTSIRKLMT AHEKRERLWS NARALHGGLK AMGFRLGTET DATA SEQUENCE CDSAIVAVML EDQEQAAMMW QALLDGGLYV NMARPPATPA GTFLLRCSIC DATA SEQUENCE AEHTPAQIQT VLGMFQAAGR AVGVI 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 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E C 0.000 176.606 176.600 0.011 0.000 1.382 45 E CA 0.000 56.407 56.400 0.011 0.000 0.976 45 E CB 0.000 29.702 29.700 0.004 0.000 0.812 46 P HA -0.045 nan 4.420 nan 0.000 0.210 46 P C 0.488 177.774 177.300 -0.023 0.000 1.189 46 P CA 1.290 64.455 63.100 0.109 0.000 0.920 46 P CB 0.188 32.031 31.700 0.238 0.000 0.782 47 F N -1.331 118.514 119.950 -0.176 0.000 2.739 47 F HA 0.455 4.985 4.527 0.006 0.000 0.366 47 F C 0.326 176.109 175.800 -0.028 0.000 1.279 47 F CA -0.888 56.922 58.000 -0.318 0.000 1.151 47 F CB 0.321 38.899 39.000 -0.703 0.000 1.132 47 F HN -0.095 nan 8.300 nan 0.000 0.511 48 A N 1.758 124.661 122.820 0.139 0.000 2.537 48 A HA 0.319 4.642 4.320 0.006 0.000 0.260 48 A C -0.004 177.650 177.584 0.117 0.000 1.082 48 A CA 0.387 52.489 52.037 0.108 0.000 0.765 48 A CB -0.194 18.841 19.000 0.058 0.000 1.019 48 A HN 0.256 nan 8.150 nan 0.000 0.507 49 I N 4.474 125.089 120.570 0.075 0.000 2.328 49 I HA 0.248 4.421 4.170 0.006 0.000 0.287 49 I C -0.270 175.801 176.117 -0.077 0.000 1.012 49 I CA -0.393 60.880 61.300 -0.045 0.000 1.195 49 I CB 1.148 38.984 38.000 -0.273 0.000 1.350 49 I HN 0.284 nan 8.210 nan 0.000 0.464 50 V N 7.744 127.621 119.914 -0.062 0.000 2.384 50 V HA 0.414 4.537 4.120 0.006 0.000 0.287 50 V C 0.312 176.367 176.094 -0.064 0.000 1.020 50 V CA -0.571 61.700 62.300 -0.048 0.000 0.850 50 V CB 1.704 33.515 31.823 -0.021 0.000 0.987 50 V HN 0.543 nan 8.190 nan 0.000 0.436 51 M N 4.031 123.596 119.600 -0.059 0.000 2.152 51 M HA 0.390 4.873 4.480 0.006 0.000 0.354 51 M C 0.841 177.129 176.300 -0.019 0.000 1.173 51 M CA -0.199 55.070 55.300 -0.051 0.000 1.110 51 M CB 0.967 33.538 32.600 -0.048 0.000 1.366 51 M HN 0.620 nan 8.290 nan 0.000 0.415 52 E N 1.834 122.022 120.200 -0.020 0.000 2.047 52 E HA -0.110 4.243 4.350 0.006 0.000 0.191 52 E C 0.028 176.629 176.600 0.002 0.000 0.987 52 E CA 1.167 57.562 56.400 -0.008 0.000 0.799 52 E CB 0.336 30.029 29.700 -0.011 0.000 0.752 52 E HN 0.648 nan 8.360 nan 0.000 0.449 53 Q N 0.475 120.273 119.800 -0.002 0.000 2.310 53 Q HA 0.377 4.720 4.340 0.006 0.000 0.270 53 Q C -1.491 174.509 176.000 0.000 0.000 1.025 53 Q CA -0.432 55.374 55.803 0.005 0.000 0.772 53 Q CB 2.945 31.681 28.738 -0.003 0.000 1.253 53 Q HN -0.075 nan 8.270 nan 0.000 0.450 54 V N 3.549 123.476 119.914 0.022 0.000 2.294 54 V HA 0.128 4.251 4.120 0.006 0.000 0.272 54 V C 0.798 176.836 176.094 -0.093 0.000 1.027 54 V CA -0.355 61.944 62.300 -0.001 0.000 0.823 54 V CB 0.900 32.790 31.823 0.112 0.000 1.030 54 V HN 0.743 nan 8.190 nan 0.000 0.457 55 K N 2.345 122.661 120.400 -0.140 0.000 2.026 55 K HA -0.045 4.279 4.320 0.006 0.000 0.208 55 K C 0.964 177.326 176.600 -0.396 0.000 1.048 55 K CA 1.580 57.755 56.287 -0.187 0.000 0.929 55 K CB 0.124 32.549 32.500 -0.126 0.000 0.713 55 K HN 0.832 nan 8.250 nan 0.000 0.439 56 S N -2.380 113.014 115.700 -0.511 0.000 2.727 56 S HA 0.281 4.754 4.470 0.006 0.000 0.278 56 S C -2.627 171.599 174.600 -0.622 0.000 1.186 56 S CA -1.180 56.583 58.200 -0.729 0.000 0.836 56 S CB 1.387 64.368 63.200 -0.365 0.000 1.186 56 S HN -0.253 nan 8.310 nan 0.000 0.499 57 P HA 0.055 nan 4.420 nan 0.000 0.226 57 P C 1.169 178.383 177.300 -0.144 0.000 1.153 57 P CA 1.654 64.685 63.100 -0.115 0.000 0.777 57 P CB -0.199 31.491 31.700 -0.016 0.000 0.794 58 T N -4.574 109.860 114.554 -0.198 0.000 3.010 58 T HA 0.151 4.505 4.350 0.006 0.000 0.257 58 T C 0.303 174.983 174.700 -0.034 0.000 1.020 58 T CA -0.309 61.676 62.100 -0.191 0.000 0.938 58 T CB -0.223 68.454 68.868 -0.318 0.000 1.049 58 T HN 0.224 nan 8.240 nan 0.000 0.522 59 E N 0.332 120.489 120.200 -0.071 0.000 2.331 59 E HA 0.756 5.110 4.350 0.006 0.000 0.275 59 E C -1.188 175.375 176.600 -0.062 0.000 0.895 59 E CA -1.482 54.896 56.400 -0.037 0.000 0.753 59 E CB 2.086 31.767 29.700 -0.032 0.000 1.216 59 E HN 0.231 nan 8.360 nan 0.000 0.434 60 A N 1.691 124.492 122.820 -0.032 0.000 2.568 60 A HA 0.629 4.952 4.320 0.006 0.000 0.291 60 A C -1.360 176.204 177.584 -0.033 0.000 1.159 60 A CA -0.787 51.228 52.037 -0.037 0.000 0.679 60 A CB 1.648 20.633 19.000 -0.026 0.000 1.285 60 A HN 0.362 nan 8.150 nan 0.000 0.428 61 V N 1.269 121.163 119.914 -0.033 0.000 2.333 61 V HA 0.434 4.557 4.120 0.006 0.000 0.274 61 V C -0.611 175.457 176.094 -0.044 0.000 1.028 61 V CA 0.106 62.386 62.300 -0.034 0.000 0.851 61 V CB 0.446 32.253 31.823 -0.027 0.000 1.000 61 V HN 0.544 nan 8.190 nan 0.000 0.456 62 I N 5.224 125.761 120.570 -0.054 0.000 2.406 62 I HA 0.510 4.684 4.170 0.006 0.000 0.290 62 I C 0.620 176.702 176.117 -0.057 0.000 0.999 62 I CA -0.841 60.418 61.300 -0.069 0.000 1.124 62 I CB 1.520 39.455 38.000 -0.108 0.000 1.289 62 I HN 0.591 nan 8.210 nan 0.000 0.441 63 R N 4.143 124.616 120.500 -0.045 0.000 3.416 63 R HA -0.220 4.123 4.340 0.006 0.000 0.263 63 R C 0.973 177.252 176.300 -0.035 0.000 1.053 63 R CA 0.577 56.655 56.100 -0.036 0.000 0.705 63 R CB -1.912 28.365 30.300 -0.037 0.000 1.124 63 R HN 1.204 nan 8.270 nan 0.000 0.444 64 G N -0.542 108.240 108.800 -0.031 0.000 2.168 64 G HA2 -0.374 3.589 3.960 0.006 0.000 0.263 64 G HA3 -0.374 3.589 3.960 0.006 0.000 0.263 64 G C -0.011 174.871 174.900 -0.030 0.000 0.977 64 G CA 0.903 45.987 45.100 -0.027 0.000 0.659 64 G HN 0.402 nan 8.290 nan 0.000 0.533 65 K N 0.802 121.180 120.400 -0.037 0.000 2.244 65 K HA 0.364 4.687 4.320 0.006 0.000 0.260 65 K C -0.878 175.700 176.600 -0.037 0.000 0.951 65 K CA -1.000 55.264 56.287 -0.039 0.000 0.826 65 K CB 1.322 33.792 32.500 -0.050 0.000 1.108 65 K HN 0.043 nan 8.250 nan 0.000 0.433 66 D N 2.625 123.006 120.400 -0.031 0.000 2.412 66 D HA 0.019 4.663 4.640 0.006 0.000 0.257 66 D C -0.486 175.798 176.300 -0.026 0.000 1.217 66 D CA 0.794 54.778 54.000 -0.027 0.000 0.897 66 D CB 0.747 41.534 40.800 -0.022 0.000 1.132 66 D HN 0.319 nan 8.370 nan 0.000 0.493 67 T N 2.924 117.465 114.554 -0.021 0.000 2.848 67 T HA 0.406 4.759 4.350 0.006 0.000 0.285 67 T C 0.726 175.438 174.700 0.021 0.000 0.995 67 T CA -0.613 61.480 62.100 -0.011 0.000 0.970 67 T CB 1.210 70.066 68.868 -0.020 0.000 0.976 67 T HN 0.141 nan 8.240 nan 0.000 0.441 68 I N 3.309 123.901 120.570 0.037 0.000 2.496 68 I HA 0.196 4.369 4.170 0.006 0.000 0.285 68 I C 0.058 176.259 176.117 0.139 0.000 1.080 68 I CA -0.389 60.962 61.300 0.085 0.000 1.404 68 I CB 0.485 38.533 38.000 0.079 0.000 1.403 68 I HN 0.338 nan 8.210 nan 0.000 0.539 69 L N 7.427 128.762 121.223 0.186 0.000 2.265 69 L HA 0.259 4.602 4.340 0.006 0.000 0.288 69 L C 0.240 177.274 176.870 0.274 0.000 1.058 69 L CA -0.163 54.823 54.840 0.243 0.000 0.809 69 L CB 1.254 43.422 42.059 0.182 0.000 1.179 69 L HN 0.572 nan 8.230 nan 0.000 0.429 70 L N 3.336 124.649 121.223 0.149 0.000 3.573 70 L HA 0.360 4.703 4.340 0.006 0.000 0.335 70 L C 0.637 177.458 176.870 -0.081 0.000 1.321 70 L CA 0.502 55.390 54.840 0.080 0.000 1.009 70 L CB 0.533 42.604 42.059 0.020 0.000 1.417 70 L HN 0.653 nan 8.230 nan 0.000 0.619 71 G N -0.176 108.487 108.800 -0.227 0.000 3.979 71 G HA2 0.274 4.237 3.960 0.006 0.000 0.287 71 G HA3 0.274 4.237 3.960 0.006 0.000 0.287 71 G C 0.340 175.082 174.900 -0.264 0.000 1.011 71 G CA 0.719 45.570 45.100 -0.414 0.000 0.818 71 G HN 0.386 nan 8.290 nan 0.000 0.470 72 T N -3.213 111.262 114.554 -0.132 0.000 2.948 72 T HA 0.532 4.885 4.350 0.006 0.000 0.285 72 T C -0.038 174.489 174.700 -0.288 0.000 1.019 72 T CA -0.750 61.229 62.100 -0.202 0.000 1.013 72 T CB 1.781 70.654 68.868 0.010 0.000 1.117 72 T HN -0.039 nan 8.240 nan 0.000 0.533 73 Y N 0.112 120.349 120.300 -0.105 0.000 2.720 73 Y HA 0.408 4.961 4.550 0.006 0.000 0.277 73 Y C 1.115 176.742 175.900 -0.455 0.000 1.144 73 Y CA -1.551 56.307 58.100 -0.404 0.000 1.221 73 Y CB -0.671 37.645 38.460 -0.240 0.000 1.163 73 Y HN 0.602 nan 8.280 nan 0.000 0.537 74 N N 0.415 119.057 118.700 -0.097 0.000 3.210 74 N HA -0.058 4.685 4.740 0.006 0.000 0.314 74 N C 0.751 176.270 175.510 0.015 0.000 1.291 74 N CA 0.254 53.300 53.050 -0.006 0.000 1.202 74 N CB -0.490 38.023 38.487 0.043 0.000 1.475 74 N HN 0.206 nan 8.380 nan 0.000 0.554 75 Y N 0.211 120.587 120.300 0.127 0.000 2.102 75 Y HA -0.203 4.350 4.550 0.005 0.000 0.280 75 Y C 1.897 177.752 175.900 -0.074 0.000 1.178 75 Y CA 1.314 59.410 58.100 -0.007 0.000 1.146 75 Y CB -0.044 38.379 38.460 -0.062 0.000 0.968 75 Y HN 0.394 nan 8.280 nan 0.000 0.504 76 M N -1.012 118.688 119.600 0.167 0.000 2.431 76 M HA 0.294 4.778 4.480 0.006 0.000 0.237 76 M C 1.455 177.799 176.300 0.073 0.000 1.130 76 M CA 0.798 56.156 55.300 0.098 0.000 1.002 76 M CB -0.784 31.904 32.600 0.146 0.000 1.524 76 M HN 0.449 nan 8.290 nan 0.000 0.482 77 G N 1.172 110.013 108.800 0.069 0.000 2.203 77 G HA2 -0.277 3.687 3.960 0.006 0.000 0.263 77 G HA3 -0.277 3.687 3.960 0.006 0.000 0.263 77 G C 0.847 175.808 174.900 0.101 0.000 1.012 77 G CA 0.419 45.559 45.100 0.067 0.000 0.749 77 G HN 0.330 nan 8.290 nan 0.000 0.512 78 M N 0.697 120.351 119.600 0.090 0.000 2.374 78 M HA -0.062 4.421 4.480 0.006 0.000 0.264 78 M C 2.802 179.130 176.300 0.046 0.000 1.067 78 M CA 2.142 57.482 55.300 0.067 0.000 1.103 78 M CB -1.800 30.831 32.600 0.051 0.000 1.402 78 M HN 0.642 nan 8.290 nan 0.000 0.444 79 T N -2.074 112.512 114.554 0.052 0.000 2.849 79 T HA -0.157 4.196 4.350 0.006 0.000 0.270 79 T C 1.284 175.839 174.700 -0.240 0.000 1.066 79 T CA 1.154 63.214 62.100 -0.067 0.000 1.130 79 T CB -0.553 68.294 68.868 -0.035 0.000 0.864 79 T HN 0.312 nan 8.240 nan 0.000 0.481 80 F N 1.173 121.123 119.950 0.001 0.000 2.683 80 F HA 0.360 4.890 4.527 0.006 0.000 0.306 80 F C 0.801 176.601 175.800 0.000 0.000 1.102 80 F CA -1.314 56.686 58.000 -0.001 0.000 1.244 80 F CB 0.374 39.370 39.000 -0.006 0.000 1.029 80 F HN 0.138 nan 8.300 nan 0.000 0.545 81 D N 2.372 122.841 120.400 0.115 0.000 2.434 81 D HA -0.019 4.624 4.640 0.006 0.000 0.252 81 D C -1.733 174.600 176.300 0.055 0.000 1.185 81 D CA -1.143 52.903 54.000 0.077 0.000 0.886 81 D CB 1.570 42.398 40.800 0.047 0.000 1.148 81 D HN 0.050 nan 8.370 nan 0.000 0.483 82 P HA -0.156 nan 4.420 nan 0.000 0.216 82 P C 0.725 178.042 177.300 0.027 0.000 1.154 82 P CA 1.032 64.160 63.100 0.046 0.000 0.865 82 P CB 0.289 32.015 31.700 0.044 0.000 0.789 83 D N -1.215 119.198 120.400 0.023 0.000 2.178 83 D HA -0.080 4.564 4.640 0.006 0.000 0.202 83 D C 2.010 178.313 176.300 0.004 0.000 0.974 83 D CA 0.860 54.868 54.000 0.014 0.000 0.841 83 D CB -0.578 40.231 40.800 0.015 0.000 0.953 83 D HN 0.014 nan 8.370 nan 0.000 0.478 84 V N 1.890 121.803 119.914 -0.001 0.000 2.270 84 V HA -0.208 3.915 4.120 0.006 0.000 0.245 84 V C 2.545 178.623 176.094 -0.027 0.000 1.043 84 V CA 0.944 63.231 62.300 -0.020 0.000 1.014 84 V CB -0.277 31.529 31.823 -0.029 0.000 0.645 84 V HN 0.142 nan 8.190 nan 0.000 0.447 85 I N 0.951 121.504 120.570 -0.027 0.000 2.118 85 I HA -0.311 3.863 4.170 0.006 0.000 0.241 85 I C 2.796 178.905 176.117 -0.014 0.000 1.070 85 I CA 2.256 63.536 61.300 -0.033 0.000 1.327 85 I CB -1.826 36.163 38.000 -0.019 0.000 1.034 85 I HN 0.335 nan 8.210 nan 0.000 0.405 86 A N 1.109 123.929 122.820 -0.001 0.000 1.892 86 A HA -0.204 4.120 4.320 0.006 0.000 0.218 86 A C 2.609 180.196 177.584 0.006 0.000 1.188 86 A CA 2.709 54.749 52.037 0.005 0.000 0.631 86 A CB -0.995 18.011 19.000 0.010 0.000 0.822 86 A HN 0.481 nan 8.150 nan 0.000 0.447 87 A N -0.710 122.113 122.820 0.005 0.000 1.908 87 A HA 0.087 4.410 4.320 0.006 0.000 0.218 87 A C 2.446 180.040 177.584 0.017 0.000 1.181 87 A CA 2.095 54.139 52.037 0.012 0.000 0.627 87 A CB -1.438 17.564 19.000 0.003 0.000 0.818 87 A HN 0.804 nan 8.150 nan 0.000 0.445 88 G N -0.493 108.307 108.800 0.000 0.000 2.418 88 G HA2 -0.218 3.745 3.960 0.006 0.000 0.217 88 G HA3 -0.218 3.745 3.960 0.006 0.000 0.217 88 G C 1.692 176.599 174.900 0.011 0.000 1.158 88 G CA 1.055 46.155 45.100 0.000 0.000 0.771 88 G HN 0.559 nan 8.290 nan 0.000 0.545 89 K N 0.076 120.478 120.400 0.004 0.000 2.057 89 K HA -0.060 4.263 4.320 0.006 0.000 0.207 89 K C 2.353 178.959 176.600 0.009 0.000 1.049 89 K CA 1.125 57.414 56.287 0.005 0.000 0.931 89 K CB -0.157 32.343 32.500 0.000 0.000 0.714 89 K HN 0.391 nan 8.250 nan 0.000 0.440 90 E N 0.680 120.888 120.200 0.013 0.000 2.051 90 E HA -0.180 4.174 4.350 0.006 0.000 0.192 90 E C 1.981 178.596 176.600 0.024 0.000 0.991 90 E CA 1.007 57.411 56.400 0.007 0.000 0.799 90 E CB -0.025 29.682 29.700 0.012 0.000 0.748 90 E HN 0.285 nan 8.360 nan 0.000 0.449 91 A N 1.054 123.925 122.820 0.084 0.000 1.940 91 A HA -0.187 4.137 4.320 0.006 0.000 0.219 91 A C 2.091 179.771 177.584 0.159 0.000 1.176 91 A CA 1.081 53.235 52.037 0.195 0.000 0.631 91 A CB -0.536 18.573 19.000 0.181 0.000 0.814 91 A HN 0.322 nan 8.150 nan 0.000 0.446 92 L N -0.233 121.036 121.223 0.078 0.000 2.056 92 L HA -0.108 4.236 4.340 0.006 0.000 0.207 92 L C 2.321 179.205 176.870 0.024 0.000 1.078 92 L CA 2.602 57.474 54.840 0.053 0.000 0.749 92 L CB -0.756 41.319 42.059 0.028 0.000 0.901 92 L HN 0.567 nan 8.230 nan 0.000 0.433 93 E N -0.628 119.568 120.200 -0.007 0.000 2.072 93 E HA -0.174 4.179 4.350 0.006 0.000 0.190 93 E C 2.113 178.654 176.600 -0.098 0.000 0.982 93 E CA 1.437 57.813 56.400 -0.041 0.000 0.803 93 E CB 0.017 29.692 29.700 -0.041 0.000 0.755 93 E HN 0.380 nan 8.360 nan 0.000 0.453 94 K N -1.139 119.156 120.400 -0.176 0.000 2.137 94 K HA 0.010 4.333 4.320 0.006 0.000 0.202 94 K C 1.050 177.333 176.600 -0.528 0.000 1.052 94 K CA 0.872 56.900 56.287 -0.432 0.000 0.961 94 K CB 0.111 32.201 32.500 -0.684 0.000 0.741 94 K HN 0.185 nan 8.250 nan 0.000 0.452 95 F N 0.033 119.985 119.950 0.005 0.000 2.706 95 F HA 0.263 4.792 4.527 0.004 0.000 0.313 95 F C 1.014 176.814 175.800 0.001 0.000 1.096 95 F CA 0.141 58.144 58.000 0.005 0.000 1.219 95 F CB 0.810 39.817 39.000 0.012 0.000 1.051 95 F HN 0.109 nan 8.300 nan 0.000 0.568 96 G N 0.714 109.588 108.800 0.124 0.000 2.725 96 G HA2 -0.245 3.718 3.960 0.006 0.000 0.220 96 G HA3 -0.245 3.718 3.960 0.006 0.000 0.220 96 G C 0.852 175.795 174.900 0.072 0.000 1.357 96 G CA -0.096 45.050 45.100 0.076 0.000 0.866 96 G HN 0.408 nan 8.290 nan 0.000 0.548 97 S N -0.851 114.875 115.700 0.044 0.000 2.489 97 S HA 0.480 4.953 4.470 0.006 0.000 0.228 97 S C 1.286 175.902 174.600 0.027 0.000 0.995 97 S CA 1.471 59.690 58.200 0.031 0.000 0.934 97 S CB 0.216 63.427 63.200 0.019 0.000 0.771 97 S HN 2.460 nan 8.310 nan 0.000 0.522 98 G N -0.093 108.725 108.800 0.030 0.000 2.576 98 G HA2 0.516 4.480 3.960 0.006 0.000 0.290 98 G HA3 0.516 4.480 3.960 0.006 0.000 0.290 98 G C -1.133 173.776 174.900 0.016 0.000 1.442 98 G CA -0.192 44.916 45.100 0.013 0.000 0.792 98 G HN 0.560 nan 8.290 nan 0.000 0.491 99 T N -1.444 113.104 114.554 -0.010 0.000 2.906 99 T HA 0.648 5.001 4.350 0.006 0.000 0.295 99 T C 0.076 174.756 174.700 -0.034 0.000 1.075 99 T CA -0.852 61.239 62.100 -0.015 0.000 1.005 99 T CB 1.772 70.620 68.868 -0.034 0.000 1.136 99 T HN 0.972 nan 8.240 nan 0.000 0.498 100 N N 0.498 119.183 118.700 -0.024 0.000 2.288 100 N HA 0.233 4.977 4.740 0.006 0.000 0.237 100 N C 1.629 177.129 175.510 -0.016 0.000 1.311 100 N CA 0.246 53.284 53.050 -0.019 0.000 0.909 100 N CB -0.575 37.910 38.487 -0.005 0.000 1.167 100 N HN 0.897 nan 8.380 nan 0.000 0.476 101 G N -0.774 108.041 108.800 0.024 0.000 2.511 101 G HA2 -0.244 3.720 3.960 0.006 0.000 0.216 101 G HA3 -0.244 3.720 3.960 0.006 0.000 0.216 101 G C 0.147 175.178 174.900 0.219 0.000 1.218 101 G CA 1.519 46.697 45.100 0.130 0.000 0.788 101 G HN 0.869 nan 8.290 nan 0.000 0.560 102 S N -0.872 114.898 115.700 0.117 0.000 3.682 102 S HA -0.201 4.272 4.470 0.006 0.000 0.354 102 S C 0.710 175.355 174.600 0.074 0.000 1.034 102 S CA 1.022 59.265 58.200 0.071 0.000 1.084 102 S CB -0.958 62.257 63.200 0.025 0.000 0.903 102 S HN 0.854 nan 8.310 nan 0.000 0.470 103 R N 1.467 121.977 120.500 0.017 0.000 2.641 103 R HA 0.556 4.900 4.340 0.006 0.000 0.269 103 R C 0.660 176.890 176.300 -0.117 0.000 1.074 103 R CA 0.215 56.185 56.100 -0.216 0.000 1.133 103 R CB 0.327 30.435 30.300 -0.321 0.000 1.029 103 R HN 0.572 nan 8.270 nan 0.000 0.488 104 M N 2.102 121.622 119.600 -0.135 0.000 2.812 104 M HA 0.268 4.751 4.480 0.006 0.000 0.285 104 M C 0.410 176.667 176.300 -0.071 0.000 1.216 104 M CA -0.943 54.313 55.300 -0.073 0.000 0.749 104 M CB 0.637 33.211 32.600 -0.043 0.000 1.756 104 M HN 0.433 nan 8.290 nan 0.000 0.439 105 L N 1.483 122.678 121.223 -0.046 0.000 1.980 105 L HA -0.261 4.082 4.340 0.006 0.000 0.232 105 L C 0.988 177.827 176.870 -0.051 0.000 1.092 105 L CA 1.921 56.737 54.840 -0.040 0.000 0.808 105 L CB -1.351 40.691 42.059 -0.028 0.000 0.908 105 L HN 0.900 nan 8.230 nan 0.000 0.442 106 N N 1.508 120.172 118.700 -0.059 0.000 2.431 106 N HA 0.083 4.826 4.740 0.006 0.000 0.265 106 N C 0.165 175.616 175.510 -0.098 0.000 1.184 106 N CA 0.196 53.198 53.050 -0.081 0.000 0.943 106 N CB 0.452 38.886 38.487 -0.088 0.000 1.080 106 N HN 0.228 nan 8.380 nan 0.000 0.477 107 G N 1.885 110.635 108.800 -0.083 0.000 2.298 107 G HA2 0.228 4.192 3.960 0.006 0.000 0.284 107 G HA3 0.228 4.192 3.960 0.006 0.000 0.284 107 G C -0.641 174.223 174.900 -0.060 0.000 1.013 107 G CA -0.054 45.014 45.100 -0.052 0.000 1.365 107 G HN 0.649 nan 8.290 nan 0.000 0.415 108 T N 2.740 117.187 114.554 -0.179 0.000 3.031 108 T HA 0.297 4.651 4.350 0.006 0.000 0.305 108 T C -0.504 174.086 174.700 -0.182 0.000 0.985 108 T CA -0.454 61.581 62.100 -0.107 0.000 1.008 108 T CB 0.713 69.545 68.868 -0.060 0.000 1.005 108 T HN 0.257 nan 8.240 nan 0.000 0.444 109 F N 3.864 123.799 119.950 -0.024 0.000 2.472 109 F HA 0.199 4.729 4.527 0.005 0.000 0.364 109 F C 2.103 177.834 175.800 -0.113 0.000 1.090 109 F CA -0.563 57.324 58.000 -0.188 0.000 1.188 109 F CB 0.494 39.128 39.000 -0.611 0.000 1.105 109 F HN 0.737 nan 8.300 nan 0.000 0.536 110 H N 2.528 121.616 119.070 0.031 0.000 2.390 110 H HA -0.181 4.379 4.556 0.006 0.000 0.298 110 H C 0.990 176.312 175.328 -0.009 0.000 1.106 110 H CA 2.324 58.373 56.048 0.002 0.000 1.297 110 H CB 0.178 29.930 29.762 -0.017 0.000 1.375 110 H HN 0.607 nan 8.280 nan 0.000 0.509 111 D N -0.647 119.824 120.400 0.118 0.000 2.310 111 D HA -0.064 4.579 4.640 0.006 0.000 0.212 111 D C 1.760 178.124 176.300 0.106 0.000 0.965 111 D CA 0.887 54.918 54.000 0.052 0.000 0.879 111 D CB -0.346 40.444 40.800 -0.017 0.000 0.921 111 D HN 0.701 nan 8.370 nan 0.000 0.510 112 H N -1.083 118.025 119.070 0.064 0.000 2.562 112 H HA 0.214 4.773 4.556 0.005 0.000 0.267 112 H C 1.877 177.209 175.328 0.007 0.000 0.959 112 H CA -0.195 55.891 56.048 0.063 0.000 1.204 112 H CB 0.344 30.197 29.762 0.152 0.000 1.430 112 H HN 0.025 nan 8.280 nan 0.000 0.545 113 M N 0.681 120.309 119.600 0.047 0.000 2.106 113 M HA -0.232 4.251 4.480 0.006 0.000 0.259 113 M C 2.207 178.485 176.300 -0.035 0.000 1.068 113 M CA 1.743 57.023 55.300 -0.035 0.000 1.100 113 M CB -0.096 32.404 32.600 -0.166 0.000 1.351 113 M HN 0.343 nan 8.290 nan 0.000 0.404 114 E N -0.227 119.936 120.200 -0.062 0.000 2.047 114 E HA -0.179 4.174 4.350 0.006 0.000 0.191 114 E C 1.935 178.527 176.600 -0.015 0.000 0.987 114 E CA 1.155 57.529 56.400 -0.043 0.000 0.799 114 E CB 0.061 29.727 29.700 -0.058 0.000 0.752 114 E HN 0.268 nan 8.360 nan 0.000 0.449 115 V N 0.937 120.849 119.914 -0.002 0.000 2.490 115 V HA -0.224 3.899 4.120 0.006 0.000 0.250 115 V C 1.667 177.772 176.094 0.019 0.000 1.061 115 V CA 2.062 64.352 62.300 -0.018 0.000 1.064 115 V CB -0.250 31.552 31.823 -0.035 0.000 0.670 115 V HN 0.292 nan 8.190 nan 0.000 0.461 116 E N -0.833 119.401 120.200 0.056 0.000 2.204 116 E HA -0.245 4.108 4.350 0.006 0.000 0.194 116 E C 2.156 178.794 176.600 0.062 0.000 0.989 116 E CA 1.106 57.550 56.400 0.073 0.000 0.824 116 E CB -0.021 29.731 29.700 0.086 0.000 0.756 116 E HN 0.542 nan 8.360 nan 0.000 0.477 117 Q N 0.615 120.439 119.800 0.039 0.000 2.123 117 Q HA -0.029 4.314 4.340 0.006 0.000 0.199 117 Q C 1.879 177.906 176.000 0.045 0.000 0.966 117 Q CA 1.547 57.374 55.803 0.039 0.000 0.845 117 Q CB -0.263 28.487 28.738 0.019 0.000 0.907 117 Q HN 0.230 nan 8.270 nan 0.000 0.439 118 A N 0.091 122.926 122.820 0.025 0.000 1.933 118 A HA -0.130 4.194 4.320 0.006 0.000 0.218 118 A C 2.065 179.684 177.584 0.058 0.000 1.175 118 A CA 1.389 53.440 52.037 0.022 0.000 0.628 118 A CB -0.697 18.285 19.000 -0.030 0.000 0.814 118 A HN 0.442 nan 8.150 nan 0.000 0.444 119 L N -1.349 119.904 121.223 0.050 0.000 2.109 119 L HA -0.126 4.217 4.340 0.006 0.000 0.207 119 L C 2.833 179.852 176.870 0.247 0.000 1.086 119 L CA 1.023 55.932 54.840 0.115 0.000 0.760 119 L CB -0.433 41.637 42.059 0.018 0.000 0.910 119 L HN 0.340 nan 8.230 nan 0.000 0.437 120 R N 0.149 120.748 120.500 0.166 0.000 2.073 120 R HA -0.162 4.181 4.340 0.006 0.000 0.234 120 R C 1.929 178.316 176.300 0.146 0.000 1.134 120 R CA 1.761 57.956 56.100 0.159 0.000 0.952 120 R CB -0.411 29.954 30.300 0.109 0.000 0.850 120 R HN 0.383 nan 8.270 nan 0.000 0.433 121 D N 0.227 120.694 120.400 0.113 0.000 2.097 121 D HA -0.186 4.457 4.640 0.006 0.000 0.195 121 D C 1.633 177.972 176.300 0.066 0.000 0.989 121 D CA 1.035 55.081 54.000 0.076 0.000 0.827 121 D CB -0.491 40.343 40.800 0.058 0.000 0.966 121 D HN 0.096 nan 8.370 nan 0.000 0.456 122 F N 0.297 120.207 119.950 -0.067 0.000 2.095 122 F HA -0.275 4.255 4.527 0.005 0.000 0.298 122 F C 1.882 177.523 175.800 -0.264 0.000 1.104 122 F CA 1.516 59.392 58.000 -0.208 0.000 1.232 122 F CB -0.196 38.603 39.000 -0.335 0.000 0.987 122 F HN -0.054 nan 8.300 nan 0.000 0.475 123 Y N 0.001 120.444 120.300 0.238 0.000 2.500 123 Y HA 0.274 4.827 4.550 0.005 0.000 0.270 123 Y C 1.757 177.712 175.900 0.091 0.000 1.134 123 Y CA 0.338 58.550 58.100 0.186 0.000 1.293 123 Y CB -0.272 38.345 38.460 0.263 0.000 1.063 123 Y HN 0.159 nan 8.280 nan 0.000 0.534 124 G N 1.569 110.466 108.800 0.163 0.000 2.273 124 G HA2 -0.287 3.676 3.960 0.006 0.000 0.280 124 G HA3 -0.287 3.676 3.960 0.006 0.000 0.280 124 G C 0.275 175.241 174.900 0.111 0.000 1.047 124 G CA 0.586 45.745 45.100 0.098 0.000 0.869 124 G HN 0.473 nan 8.290 nan 0.000 0.502 125 T N -4.452 110.185 114.554 0.138 0.000 2.919 125 T HA 0.750 5.103 4.350 0.006 0.000 0.282 125 T C 1.473 176.224 174.700 0.084 0.000 1.020 125 T CA 0.762 62.918 62.100 0.094 0.000 0.994 125 T CB 1.720 70.635 68.868 0.078 0.000 1.180 125 T HN 0.830 nan 8.240 nan 0.000 0.566 126 T N -3.016 111.580 114.554 0.069 0.000 3.015 126 T HA 0.372 4.725 4.350 0.006 0.000 0.250 126 T C 1.026 175.807 174.700 0.135 0.000 1.057 126 T CA 0.182 62.333 62.100 0.085 0.000 1.066 126 T CB -0.338 68.570 68.868 0.067 0.000 0.959 126 T HN 0.984 nan 8.240 nan 0.000 0.488 127 G N 0.386 109.285 108.800 0.166 0.000 2.379 127 G HA2 0.679 4.642 3.960 0.006 0.000 0.327 127 G HA3 0.679 4.642 3.960 0.006 0.000 0.327 127 G C -1.045 174.072 174.900 0.361 0.000 1.145 127 G CA -0.632 44.687 45.100 0.365 0.000 0.905 127 G HN 0.718 nan 8.290 nan 0.000 0.466 128 A N 2.184 125.270 122.820 0.443 0.000 2.485 128 A HA 0.633 4.957 4.320 0.006 0.000 0.285 128 A C -1.006 176.709 177.584 0.219 0.000 1.045 128 A CA -0.446 51.788 52.037 0.328 0.000 0.792 128 A CB 0.696 19.811 19.000 0.192 0.000 1.307 128 A HN 0.665 nan 8.150 nan 0.000 0.406 129 I N 2.925 123.621 120.570 0.211 0.000 2.410 129 I HA 0.370 4.543 4.170 0.006 0.000 0.286 129 I C -0.379 175.659 176.117 -0.131 0.000 1.009 129 I CA -1.002 60.235 61.300 -0.105 0.000 1.111 129 I CB 1.959 39.715 38.000 -0.407 0.000 1.262 129 I HN 0.343 nan 8.210 nan 0.000 0.443 130 V N 6.625 126.466 119.914 -0.123 0.000 2.607 130 V HA 0.360 4.483 4.120 0.006 0.000 0.289 130 V C -0.305 175.606 176.094 -0.304 0.000 1.053 130 V CA -0.045 62.200 62.300 -0.093 0.000 0.996 130 V CB 1.252 33.034 31.823 -0.068 0.000 0.995 130 V HN 0.360 nan 8.190 nan 0.000 0.476 131 F N 1.504 121.454 119.950 -0.000 0.000 2.538 131 F HA 0.366 4.897 4.527 0.007 0.000 0.325 131 F C 1.494 177.238 175.800 -0.094 0.000 1.066 131 F CA -0.366 57.626 58.000 -0.013 0.000 0.946 131 F CB 1.993 40.964 39.000 -0.049 0.000 1.199 131 F HN 0.438 nan 8.300 nan 0.000 0.473 132 S N -0.412 115.348 115.700 0.100 0.000 2.399 132 S HA -0.066 4.407 4.470 0.006 0.000 0.231 132 S C 0.665 175.286 174.600 0.034 0.000 1.022 132 S CA 1.461 59.673 58.200 0.020 0.000 0.983 132 S CB -0.390 62.787 63.200 -0.039 0.000 0.803 132 S HN 0.786 nan 8.310 nan 0.000 0.480 133 T N -2.760 111.817 114.554 0.039 0.000 2.906 133 T HA 0.634 4.987 4.350 0.006 0.000 0.295 133 T C 1.159 175.860 174.700 0.001 0.000 1.075 133 T CA -0.259 61.861 62.100 0.034 0.000 1.005 133 T CB 1.631 70.529 68.868 0.051 0.000 1.136 133 T HN -0.009 nan 8.240 nan 0.000 0.498 134 G N -0.136 108.665 108.800 0.003 0.000 2.440 134 G HA2 -0.198 3.765 3.960 0.006 0.000 0.218 134 G HA3 -0.198 3.765 3.960 0.006 0.000 0.218 134 G C 1.021 175.879 174.900 -0.069 0.000 1.154 134 G CA 0.779 45.847 45.100 -0.054 0.000 0.767 134 G HN 0.794 nan 8.290 nan 0.000 0.552 135 Y N 0.592 120.835 120.300 -0.095 0.000 2.286 135 Y HA 0.131 4.684 4.550 0.006 0.000 0.293 135 Y C 2.901 178.707 175.900 -0.155 0.000 1.124 135 Y CA 1.140 59.183 58.100 -0.094 0.000 1.178 135 Y CB -0.023 38.424 38.460 -0.022 0.000 1.010 135 Y HN 0.117 nan 8.280 nan 0.000 0.536 136 M N -0.809 118.773 119.600 -0.031 0.000 2.426 136 M HA -0.249 4.234 4.480 0.006 0.000 0.261 136 M C 2.023 177.862 176.300 -0.767 0.000 1.068 136 M CA 1.629 56.790 55.300 -0.231 0.000 1.066 136 M CB -0.166 32.330 32.600 -0.173 0.000 1.399 136 M HN 0.431 nan 8.290 nan 0.000 0.449 137 A N -0.513 121.898 122.820 -0.682 0.000 1.944 137 A HA 0.040 4.364 4.320 0.006 0.000 0.207 137 A C 1.827 179.074 177.584 -0.562 0.000 1.265 137 A CA 0.381 51.944 52.037 -0.790 0.000 0.712 137 A CB -0.351 18.359 19.000 -0.484 0.000 0.915 137 A HN 0.297 nan 8.150 nan 0.000 0.470 138 N N -0.194 118.210 118.700 -0.493 0.000 2.037 138 N HA -0.151 4.592 4.740 0.006 0.000 0.196 138 N C 1.359 176.543 175.510 -0.543 0.000 1.034 138 N CA 2.051 54.809 53.050 -0.487 0.000 0.861 138 N CB -0.228 38.002 38.487 -0.427 0.000 1.039 138 N HN 0.489 nan 8.380 nan 0.000 0.427 139 L N -1.645 119.121 121.223 -0.763 0.000 3.076 139 L HA 0.344 4.687 4.340 0.006 0.000 0.271 139 L C 1.722 178.347 176.870 -0.409 0.000 1.152 139 L CA 0.213 54.702 54.840 -0.584 0.000 0.996 139 L CB 0.006 41.642 42.059 -0.705 0.000 1.453 139 L HN 0.049 nan 8.230 nan 0.000 0.571 140 G N 0.833 109.379 108.800 -0.423 0.000 2.446 140 G HA2 -0.316 3.647 3.960 0.006 0.000 0.217 140 G HA3 -0.316 3.647 3.960 0.006 0.000 0.217 140 G C 1.338 176.101 174.900 -0.228 0.000 1.168 140 G CA 1.237 46.212 45.100 -0.208 0.000 0.771 140 G HN 0.315 nan 8.290 nan 0.000 0.551 141 I N 0.955 121.311 120.570 -0.357 0.000 2.394 141 I HA -0.041 4.132 4.170 0.006 0.000 0.251 141 I C 2.517 178.493 176.117 -0.235 0.000 1.136 141 I CA 0.637 61.760 61.300 -0.296 0.000 1.425 141 I CB -0.098 37.698 38.000 -0.339 0.000 1.079 141 I HN 0.235 nan 8.210 nan 0.000 0.425 142 I N -0.450 119.983 120.570 -0.229 0.000 2.163 142 I HA -0.275 3.898 4.170 0.006 0.000 0.240 142 I C 2.357 178.391 176.117 -0.138 0.000 1.081 142 I CA 1.493 62.684 61.300 -0.182 0.000 1.353 142 I CB -0.656 37.246 38.000 -0.163 0.000 1.054 142 I HN 0.073 nan 8.210 nan 0.000 0.407 143 S N 0.282 115.911 115.700 -0.118 0.000 2.440 143 S HA -0.150 4.324 4.470 0.006 0.000 0.238 143 S C 1.941 176.499 174.600 -0.071 0.000 1.010 143 S CA 1.762 59.913 58.200 -0.082 0.000 0.972 143 S CB -0.548 62.615 63.200 -0.061 0.000 0.774 143 S HN 0.509 nan 8.310 nan 0.000 0.501 144 T N 2.362 116.867 114.554 -0.082 0.000 2.812 144 T HA 0.147 4.501 4.350 0.006 0.000 0.264 144 T C 1.662 176.308 174.700 -0.090 0.000 1.042 144 T CA 0.746 62.809 62.100 -0.062 0.000 1.140 144 T CB -0.270 68.568 68.868 -0.049 0.000 0.870 144 T HN 0.269 nan 8.240 nan 0.000 0.445 145 L N 0.140 121.278 121.223 -0.141 0.000 2.341 145 L HA 0.321 4.664 4.340 0.006 0.000 0.214 145 L C 1.311 178.122 176.870 -0.098 0.000 1.115 145 L CA -0.052 54.690 54.840 -0.164 0.000 0.820 145 L CB -0.263 41.613 42.059 -0.305 0.000 0.944 145 L HN 0.219 nan 8.230 nan 0.000 0.452 150 E N -0.405 119.630 120.200 -0.275 0.000 2.429 150 E HA 0.560 4.913 4.350 0.006 0.000 0.276 150 E C -1.438 174.952 176.600 -0.349 0.000 0.953 150 E CA -0.950 55.300 56.400 -0.250 0.000 0.787 150 E CB 2.258 31.907 29.700 -0.086 0.000 1.307 150 E HN 0.239 nan 8.360 nan 0.000 0.458 151 Y N 0.074 120.367 120.300 -0.012 0.000 2.341 151 Y HA 0.426 4.980 4.550 0.005 0.000 0.337 151 Y C -0.344 175.550 175.900 -0.011 0.000 1.014 151 Y CA -0.778 57.314 58.100 -0.013 0.000 1.111 151 Y CB 1.462 39.912 38.460 -0.015 0.000 1.194 151 Y HN 0.120 nan 8.280 nan 0.000 0.462 152 V N 5.858 125.850 119.914 0.130 0.000 2.357 152 V HA 0.376 4.499 4.120 0.006 0.000 0.284 152 V C -0.538 175.617 176.094 0.102 0.000 1.018 152 V CA -0.730 61.617 62.300 0.078 0.000 0.841 152 V CB 0.903 32.738 31.823 0.020 0.000 0.991 152 V HN 0.498 nan 8.190 nan 0.000 0.437 153 I N 7.164 127.798 120.570 0.106 0.000 2.330 153 I HA 0.621 4.794 4.170 0.006 0.000 0.289 153 I C -0.253 175.996 176.117 0.221 0.000 1.001 153 I CA -0.096 61.292 61.300 0.147 0.000 1.193 153 I CB 1.295 39.345 38.000 0.083 0.000 1.345 153 I HN 0.563 nan 8.210 nan 0.000 0.461 154 L N 1.912 123.297 121.223 0.269 0.000 2.424 154 L HA 0.716 5.059 4.340 0.006 0.000 0.258 154 L C -0.650 176.209 176.870 -0.019 0.000 0.995 154 L CA -0.984 53.985 54.840 0.215 0.000 0.821 154 L CB 1.938 44.039 42.059 0.070 0.000 1.383 154 L HN 0.338 nan 8.230 nan 0.000 0.410 155 D N 1.239 121.487 120.400 -0.253 0.000 2.506 155 D HA 0.066 4.709 4.640 0.006 0.000 0.234 155 D C 1.060 177.127 176.300 -0.389 0.000 1.143 155 D CA 0.950 54.508 54.000 -0.737 0.000 0.871 155 D CB 2.072 42.677 40.800 -0.326 0.000 1.190 155 D HN 0.808 nan 8.370 nan 0.000 0.459 156 A N 3.847 126.423 122.820 -0.407 0.000 2.019 156 A HA -0.166 4.158 4.320 0.006 0.000 0.219 156 A C 1.146 178.655 177.584 -0.125 0.000 1.164 156 A CA 1.183 53.103 52.037 -0.195 0.000 0.644 156 A CB 0.095 19.000 19.000 -0.158 0.000 0.805 156 A HN 0.565 nan 8.150 nan 0.000 0.449 157 D N -0.278 120.027 120.400 -0.158 0.000 2.427 157 D HA 0.190 4.833 4.640 0.006 0.000 0.224 157 D C 0.162 176.410 176.300 -0.086 0.000 1.157 157 D CA 0.024 53.923 54.000 -0.169 0.000 0.828 157 D CB -0.008 40.554 40.800 -0.397 0.000 0.974 157 D HN 0.173 nan 8.370 nan 0.000 0.498 158 S N 0.587 116.273 115.700 -0.024 0.000 2.558 158 S HA -0.118 4.356 4.470 0.006 0.000 0.287 158 S C 0.456 175.139 174.600 0.139 0.000 1.321 158 S CA -0.212 58.023 58.200 0.059 0.000 1.048 158 S CB 0.246 63.467 63.200 0.036 0.000 0.844 158 S HN 0.335 nan 8.310 nan 0.000 0.512 159 H N 2.277 121.402 119.070 0.091 0.000 3.174 159 H HA -0.140 4.419 4.556 0.006 0.000 0.323 159 H C 1.494 176.924 175.328 0.171 0.000 1.022 159 H CA 0.827 56.946 56.048 0.119 0.000 1.322 159 H CB 0.327 30.159 29.762 0.118 0.000 1.229 159 H HN 0.844 nan 8.280 nan 0.000 0.597 160 A N 3.461 126.197 122.820 -0.141 0.000 2.194 160 A HA -0.207 4.117 4.320 0.006 0.000 0.220 160 A C 2.278 180.043 177.584 0.301 0.000 1.162 160 A CA 1.776 53.831 52.037 0.031 0.000 0.674 160 A CB -0.529 18.410 19.000 -0.103 0.000 0.789 160 A HN 0.746 nan 8.150 nan 0.000 0.470 161 S N -1.035 114.929 115.700 0.441 0.000 2.446 161 S HA 0.127 4.600 4.470 0.006 0.000 0.225 161 S C 1.542 176.346 174.600 0.339 0.000 1.016 161 S CA 1.048 59.522 58.200 0.456 0.000 0.943 161 S CB -0.312 63.101 63.200 0.354 0.000 0.786 161 S HN 0.531 nan 8.310 nan 0.000 0.508 162 I N 0.166 120.893 120.570 0.261 0.000 3.565 162 I HA 0.199 4.373 4.170 0.006 0.000 0.287 162 I C 0.868 176.905 176.117 -0.133 0.000 1.193 162 I CA -0.494 60.828 61.300 0.038 0.000 1.402 162 I CB -0.547 37.478 38.000 0.041 0.000 1.284 162 I HN 0.271 nan 8.210 nan 0.000 0.454 169 G N 1.763 110.535 108.800 -0.048 0.000 2.712 169 G HA2 -0.053 3.911 3.960 0.006 0.000 0.686 169 G HA3 -0.053 3.911 3.960 0.006 0.000 0.686 169 G C -0.195 174.670 174.900 -0.059 0.000 1.181 169 G CA -0.170 44.899 45.100 -0.050 0.000 0.762 169 G HN 0.959 nan 8.290 nan 0.000 0.641 170 N N -2.526 116.136 118.700 -0.063 0.000 2.809 170 N HA -0.106 4.637 4.740 0.006 0.000 0.244 170 N C 0.378 175.831 175.510 -0.094 0.000 1.018 170 N CA 3.113 56.120 53.050 -0.072 0.000 0.917 170 N CB -0.982 37.470 38.487 -0.059 0.000 1.130 170 N HN 2.187 nan 8.380 nan 0.000 0.591 171 A N -0.091 122.672 122.820 -0.096 0.000 2.375 171 A HA 0.489 4.813 4.320 0.006 0.000 0.295 171 A C -0.574 176.942 177.584 -0.114 0.000 1.066 171 A CA -0.706 51.264 52.037 -0.111 0.000 0.722 171 A CB 1.152 20.106 19.000 -0.078 0.000 1.206 171 A HN 0.096 nan 8.150 nan 0.000 0.435 172 E N 2.907 122.996 120.200 -0.184 0.000 2.257 172 E HA 0.173 4.527 4.350 0.006 0.000 0.278 172 E C -0.220 176.384 176.600 0.007 0.000 1.049 172 E CA -0.179 56.142 56.400 -0.132 0.000 0.876 172 E CB 0.914 30.428 29.700 -0.311 0.000 1.035 172 E HN 0.442 nan 8.360 nan 0.000 0.419 173 I N 3.227 123.810 120.570 0.023 0.000 2.371 173 I HA 0.137 4.310 4.170 0.006 0.000 0.290 173 I C 0.208 176.374 176.117 0.082 0.000 1.028 173 I CA -0.652 60.672 61.300 0.040 0.000 1.345 173 I CB 0.881 38.879 38.000 -0.003 0.000 1.407 173 I HN 0.140 nan 8.210 nan 0.000 0.501 174 V N 7.861 127.835 119.914 0.101 0.000 2.443 174 V HA 0.430 4.554 4.120 0.006 0.000 0.293 174 V C 0.065 176.227 176.094 0.113 0.000 1.021 174 V CA -0.826 61.537 62.300 0.105 0.000 0.848 174 V CB 1.878 33.765 31.823 0.107 0.000 0.998 174 V HN 0.629 nan 8.190 nan 0.000 0.424 175 R N 4.716 125.268 120.500 0.086 0.000 2.265 175 R HA 0.587 4.931 4.340 0.006 0.000 0.328 175 R C -0.740 175.620 176.300 0.101 0.000 0.969 175 R CA -0.362 55.772 56.100 0.056 0.000 0.832 175 R CB 1.541 31.837 30.300 -0.007 0.000 1.139 175 R HN 0.714 nan 8.270 nan 0.000 0.457 176 F N -0.336 119.617 119.950 0.006 0.000 2.425 176 F HA 0.532 5.062 4.527 0.005 0.000 0.331 176 F C 0.451 176.258 175.800 0.012 0.000 1.085 176 F CA -1.466 56.536 58.000 0.003 0.000 1.028 176 F CB 0.755 39.752 39.000 -0.004 0.000 1.177 176 F HN 0.196 nan 8.300 nan 0.000 0.487 177 R N 1.676 122.225 120.500 0.082 0.000 2.538 177 R HA -0.115 4.228 4.340 0.006 0.000 0.273 177 R C -0.226 176.022 176.300 -0.087 0.000 0.967 177 R CA 0.222 56.326 56.100 0.006 0.000 1.101 177 R CB -0.258 30.088 30.300 0.076 0.000 0.908 177 R HN 0.800 nan 8.270 nan 0.000 0.411 178 H N 2.601 121.548 119.070 -0.205 0.000 3.064 178 H HA -0.134 4.425 4.556 0.005 0.000 0.329 178 H C 0.593 175.862 175.328 -0.097 0.000 1.020 178 H CA 1.281 57.172 56.048 -0.260 0.000 1.402 178 H CB 0.241 29.845 29.762 -0.264 0.000 1.379 178 H HN 0.715 nan 8.280 nan 0.000 0.594 179 N N 1.597 119.867 118.700 -0.717 0.000 2.678 179 N HA -0.270 4.473 4.740 0.006 0.000 0.249 179 N C -1.076 174.431 175.510 -0.004 0.000 1.119 179 N CA 1.131 53.980 53.050 -0.335 0.000 0.718 179 N CB -0.712 37.489 38.487 -0.476 0.000 1.060 179 N HN 0.448 nan 8.380 nan 0.000 0.552 180 S N -0.569 115.217 115.700 0.143 0.000 2.512 180 S HA 0.353 4.826 4.470 0.006 0.000 0.291 180 S C 1.416 176.110 174.600 0.157 0.000 1.151 180 S CA -0.601 57.691 58.200 0.153 0.000 1.120 180 S CB 0.520 63.809 63.200 0.148 0.000 1.029 180 S HN 0.211 nan 8.310 nan 0.000 0.485 181 V N 4.799 124.758 119.914 0.075 0.000 2.317 181 V HA -0.204 3.919 4.120 0.006 0.000 0.251 181 V C 2.399 178.475 176.094 -0.029 0.000 1.065 181 V CA 2.053 64.354 62.300 0.001 0.000 1.049 181 V CB -0.504 31.323 31.823 0.007 0.000 0.651 181 V HN 0.765 nan 8.190 nan 0.000 0.450 182 E N -0.280 119.925 120.200 0.008 0.000 2.107 182 E HA -0.218 4.136 4.350 0.006 0.000 0.191 182 E C 1.978 178.579 176.600 0.002 0.000 0.982 182 E CA 1.357 57.760 56.400 0.004 0.000 0.809 182 E CB -0.258 29.452 29.700 0.017 0.000 0.756 182 E HN 0.632 nan 8.360 nan 0.000 0.459 183 D N 0.837 121.262 120.400 0.040 0.000 2.178 183 D HA -0.134 4.509 4.640 0.006 0.000 0.202 183 D C 1.920 178.218 176.300 -0.004 0.000 0.974 183 D CA 0.290 54.330 54.000 0.066 0.000 0.841 183 D CB 0.050 40.946 40.800 0.161 0.000 0.953 183 D HN 0.017 nan 8.370 nan 0.000 0.478 184 L N 0.420 121.543 121.223 -0.165 0.000 2.017 184 L HA -0.116 4.227 4.340 0.006 0.000 0.208 184 L C 1.736 178.456 176.870 -0.250 0.000 1.073 184 L CA 1.872 56.419 54.840 -0.489 0.000 0.745 184 L CB -0.790 40.765 42.059 -0.839 0.000 0.894 184 L HN -0.029 nan 8.230 nan 0.000 0.432 185 D N -0.655 119.669 120.400 -0.127 0.000 2.097 185 D HA -0.185 4.458 4.640 0.006 0.000 0.195 185 D C 2.056 178.332 176.300 -0.039 0.000 0.989 185 D CA 1.059 55.046 54.000 -0.022 0.000 0.827 185 D CB 0.116 40.929 40.800 0.022 0.000 0.966 185 D HN 0.203 nan 8.370 nan 0.000 0.456 186 K N 0.389 120.765 120.400 -0.039 0.000 2.032 186 K HA -0.097 4.226 4.320 0.006 0.000 0.209 186 K C 2.198 178.756 176.600 -0.071 0.000 1.048 186 K CA 0.819 57.085 56.287 -0.035 0.000 0.927 186 K CB -0.211 32.282 32.500 -0.011 0.000 0.712 186 K HN 0.184 nan 8.250 nan 0.000 0.441 187 R N 0.776 121.229 120.500 -0.078 0.000 2.092 187 R HA 0.025 4.369 4.340 0.006 0.000 0.231 187 R C 2.467 178.659 176.300 -0.180 0.000 1.119 187 R CA 0.659 56.706 56.100 -0.089 0.000 0.970 187 R CB -0.645 29.640 30.300 -0.025 0.000 0.864 187 R HN 0.243 nan 8.270 nan 0.000 0.440 188 L N -0.316 120.750 121.223 -0.260 0.000 2.093 188 L HA -0.055 4.289 4.340 0.006 0.000 0.208 188 L C 2.296 178.831 176.870 -0.558 0.000 1.085 188 L CA 1.547 56.119 54.840 -0.445 0.000 0.755 188 L CB -0.828 40.875 42.059 -0.594 0.000 0.904 188 L HN 0.296 nan 8.230 nan 0.000 0.435 189 G N -0.540 108.018 108.800 -0.403 0.000 2.598 189 G HA2 -0.166 3.798 3.960 0.006 0.000 0.215 189 G HA3 -0.166 3.798 3.960 0.006 0.000 0.215 189 G C 1.627 176.445 174.900 -0.136 0.000 1.131 189 G CA -0.022 44.956 45.100 -0.203 0.000 0.785 189 G HN 0.311 nan 8.290 nan 0.000 0.539 190 R N -0.790 119.614 120.500 -0.159 0.000 2.317 190 R HA 0.329 4.673 4.340 0.006 0.000 0.208 190 R C 0.131 176.326 176.300 -0.174 0.000 0.914 190 R CA -0.258 55.767 56.100 -0.126 0.000 1.060 190 R CB 0.144 30.386 30.300 -0.096 0.000 1.015 190 R HN 0.256 nan 8.270 nan 0.000 0.498 191 L N 1.590 122.659 121.223 -0.255 0.000 2.357 191 L HA 0.373 4.716 4.340 0.006 0.000 0.273 191 L C -2.037 174.687 176.870 -0.244 0.000 1.080 191 L CA -2.399 52.216 54.840 -0.375 0.000 0.803 191 L CB 0.757 42.483 42.059 -0.555 0.000 1.174 191 L HN -0.233 nan 8.230 nan 0.000 0.443 192 P HA 0.009 nan 4.420 nan 0.000 0.262 192 P C -0.129 177.149 177.300 -0.037 0.000 1.182 192 P CA 0.172 63.239 63.100 -0.055 0.000 0.761 192 P CB 0.517 32.249 31.700 0.053 0.000 0.795 193 K N 2.002 122.398 120.400 -0.007 0.000 2.155 193 K HA -0.106 4.218 4.320 0.006 0.000 0.203 193 K C 1.486 178.107 176.600 0.034 0.000 1.052 193 K CA 1.174 57.468 56.287 0.012 0.000 0.948 193 K CB 0.121 32.634 32.500 0.021 0.000 0.728 193 K HN 0.547 nan 8.250 nan 0.000 0.448 194 E N 0.686 120.911 120.200 0.043 0.000 2.076 194 E HA -0.028 4.325 4.350 0.006 0.000 0.190 194 E C -1.329 175.310 176.600 0.065 0.000 0.979 194 E CA 0.135 56.564 56.400 0.049 0.000 0.807 194 E CB -0.948 28.777 29.700 0.042 0.000 0.761 194 E HN 0.264 nan 8.360 nan 0.000 0.454 195 P HA 0.040 nan 4.420 nan 0.000 0.271 195 P C -0.998 176.369 177.300 0.111 0.000 1.244 195 P CA 0.107 63.275 63.100 0.114 0.000 0.793 195 P CB 0.478 32.300 31.700 0.204 0.000 0.984 196 A N 1.421 124.297 122.820 0.093 0.000 2.328 196 A HA 0.420 4.744 4.320 0.006 0.000 0.284 196 A C -0.112 177.536 177.584 0.108 0.000 1.160 196 A CA -0.239 51.849 52.037 0.084 0.000 0.818 196 A CB 0.010 19.045 19.000 0.058 0.000 1.087 196 A HN 0.452 nan 8.150 nan 0.000 0.504 197 K N 1.062 121.522 120.400 0.101 0.000 2.318 197 K HA 0.660 4.984 4.320 0.006 0.000 0.249 197 K C -1.607 175.042 176.600 0.083 0.000 0.942 197 K CA -0.674 55.676 56.287 0.104 0.000 0.808 197 K CB 2.378 34.925 32.500 0.077 0.000 1.189 197 K HN 0.488 nan 8.250 nan 0.000 0.428 198 L N 2.003 123.271 121.223 0.075 0.000 2.409 198 L HA 0.402 4.745 4.340 0.006 0.000 0.272 198 L C -1.551 175.356 176.870 0.061 0.000 0.980 198 L CA -0.671 54.210 54.840 0.068 0.000 0.826 198 L CB 2.031 44.115 42.059 0.041 0.000 1.268 198 L HN 0.389 nan 8.230 nan 0.000 0.407 199 V N 5.880 125.830 119.914 0.061 0.000 2.370 199 V HA 0.470 4.594 4.120 0.006 0.000 0.279 199 V C -0.283 175.855 176.094 0.074 0.000 1.029 199 V CA -0.571 61.766 62.300 0.062 0.000 0.870 199 V CB 1.652 33.489 31.823 0.024 0.000 0.984 199 V HN 0.540 nan 8.190 nan 0.000 0.451 200 V N 7.339 127.310 119.914 0.094 0.000 2.394 200 V HA 0.558 4.682 4.120 0.006 0.000 0.282 200 V C -0.136 176.035 176.094 0.128 0.000 1.031 200 V CA -0.384 61.961 62.300 0.075 0.000 0.881 200 V CB 1.309 33.153 31.823 0.034 0.000 0.982 200 V HN 0.636 nan 8.190 nan 0.000 0.451 201 L N 4.033 125.314 121.223 0.097 0.000 2.371 201 L HA 0.663 5.007 4.340 0.006 0.000 0.262 201 L C -0.427 176.494 176.870 0.085 0.000 1.006 201 L CA -0.714 54.207 54.840 0.135 0.000 0.818 201 L CB 2.708 44.840 42.059 0.122 0.000 1.354 201 L HN 0.545 nan 8.230 nan 0.000 0.415 202 E N -0.038 120.238 120.200 0.127 0.000 2.202 202 E HA 0.344 4.697 4.350 0.006 0.000 0.272 202 E C 0.421 176.984 176.600 -0.062 0.000 0.951 202 E CA -0.352 56.087 56.400 0.064 0.000 0.813 202 E CB 2.189 32.001 29.700 0.187 0.000 1.151 202 E HN 0.766 nan 8.360 nan 0.000 0.398 203 G N 1.583 110.319 108.800 -0.106 0.000 2.404 203 G HA2 -0.084 3.880 3.960 0.006 0.000 0.214 203 G HA3 -0.084 3.880 3.960 0.006 0.000 0.214 203 G C 0.350 175.038 174.900 -0.352 0.000 1.189 203 G CA 0.393 45.365 45.100 -0.213 0.000 0.789 203 G HN 0.309 nan 8.290 nan 0.000 0.533 204 V N 0.707 120.462 119.914 -0.265 0.000 2.495 204 V HA 0.388 4.512 4.120 0.006 0.000 0.298 204 V C -1.195 174.851 176.094 -0.080 0.000 1.031 204 V CA -1.268 60.890 62.300 -0.238 0.000 0.871 204 V CB 1.455 33.196 31.823 -0.138 0.000 0.988 204 V HN 0.230 nan 8.190 nan 0.000 0.432 205 Y N 2.897 123.220 120.300 0.037 0.000 2.436 205 Y HA 0.171 4.725 4.550 0.006 0.000 0.343 205 Y C 1.792 177.669 175.900 -0.038 0.000 1.008 205 Y CA -0.561 57.571 58.100 0.055 0.000 1.241 205 Y CB 0.915 39.444 38.460 0.114 0.000 1.153 205 Y HN 0.790 nan 8.280 nan 0.000 0.521 206 S N 1.835 117.566 115.700 0.050 0.000 2.447 206 S HA -0.193 4.281 4.470 0.006 0.000 0.233 206 S C 1.829 176.385 174.600 -0.073 0.000 1.006 206 S CA 0.817 58.897 58.200 -0.200 0.000 0.957 206 S CB -0.181 62.839 63.200 -0.301 0.000 0.773 206 S HN 0.831 nan 8.310 nan 0.000 0.507 207 M N 0.860 120.442 119.600 -0.030 0.000 2.074 207 M HA 0.123 4.606 4.480 0.006 0.000 0.259 207 M C 1.744 178.050 176.300 0.011 0.000 1.079 207 M CA 1.704 56.979 55.300 -0.041 0.000 1.119 207 M CB -0.141 32.395 32.600 -0.107 0.000 1.297 207 M HN 0.335 nan 8.290 nan 0.000 0.416 208 L N -1.231 120.022 121.223 0.050 0.000 2.513 208 L HA 0.256 4.599 4.340 0.006 0.000 0.222 208 L C 0.985 177.928 176.870 0.121 0.000 1.096 208 L CA 0.398 55.288 54.840 0.083 0.000 0.857 208 L CB 0.100 42.215 42.059 0.094 0.000 1.026 208 L HN 0.702 nan 8.230 nan 0.000 0.469 209 G N 1.598 110.475 108.800 0.129 0.000 2.248 209 G HA2 -0.202 3.761 3.960 0.006 0.000 0.252 209 G HA3 -0.202 3.761 3.960 0.006 0.000 0.252 209 G C -0.420 174.568 174.900 0.148 0.000 1.085 209 G CA 0.273 45.449 45.100 0.126 0.000 0.845 209 G HN 0.451 nan 8.290 nan 0.000 0.494 210 D N -0.703 119.801 120.400 0.173 0.000 2.494 210 D HA 0.722 5.365 4.640 0.006 0.000 0.259 210 D C 0.299 176.581 176.300 -0.030 0.000 1.109 210 D CA -1.313 52.775 54.000 0.146 0.000 1.040 210 D CB 0.909 41.849 40.800 0.234 0.000 1.175 210 D HN 0.016 nan 8.370 nan 0.000 0.584 211 I N 0.295 120.827 120.570 -0.064 0.000 2.377 211 I HA 0.428 4.601 4.170 0.006 0.000 0.293 211 I C 0.428 176.370 176.117 -0.292 0.000 0.987 211 I CA -1.161 60.010 61.300 -0.215 0.000 1.185 211 I CB 0.614 38.573 38.000 -0.068 0.000 1.341 211 I HN 0.578 nan 8.210 nan 0.000 0.455 212 A N 9.072 131.572 122.820 -0.532 0.000 2.477 212 A HA 0.421 4.745 4.320 0.006 0.000 0.246 212 A C -1.985 175.544 177.584 -0.091 0.000 1.078 212 A CA -0.839 51.020 52.037 -0.296 0.000 0.770 212 A CB -0.465 18.366 19.000 -0.282 0.000 1.011 212 A HN 0.535 nan 8.150 nan 0.000 0.494 213 P HA 0.148 nan 4.420 nan 0.000 0.230 213 P C 0.747 178.054 177.300 0.013 0.000 1.791 213 P CA -0.067 63.039 63.100 0.010 0.000 1.020 213 P CB 0.033 31.750 31.700 0.029 0.000 1.977 214 L N 0.941 122.165 121.223 0.001 0.000 1.989 214 L HA -0.236 4.108 4.340 0.006 0.000 0.211 214 L C 2.692 179.572 176.870 0.017 0.000 1.071 214 L CA 1.889 56.739 54.840 0.016 0.000 0.749 214 L CB -0.867 41.205 42.059 0.021 0.000 0.890 214 L HN 0.183 nan 8.230 nan 0.000 0.431 215 K N 0.250 120.659 120.400 0.014 0.000 2.097 215 K HA -0.298 4.026 4.320 0.006 0.000 0.214 215 K C 1.904 178.506 176.600 0.002 0.000 1.052 215 K CA 2.305 58.598 56.287 0.009 0.000 0.932 215 K CB 0.024 32.527 32.500 0.005 0.000 0.716 215 K HN 0.243 nan 8.250 nan 0.000 0.455 216 E N 0.120 120.321 120.200 0.002 0.000 2.028 216 E HA -0.079 4.275 4.350 0.006 0.000 0.190 216 E C 2.062 178.655 176.600 -0.011 0.000 0.984 216 E CA 1.559 57.957 56.400 -0.004 0.000 0.800 216 E CB -0.087 29.614 29.700 0.001 0.000 0.758 216 E HN 0.324 nan 8.360 nan 0.000 0.448 217 M N 0.001 119.597 119.600 -0.007 0.000 2.086 217 M HA -0.159 4.325 4.480 0.006 0.000 0.261 217 M C 2.170 178.454 176.300 -0.026 0.000 1.067 217 M CA 1.060 56.343 55.300 -0.027 0.000 1.116 217 M CB -0.243 32.353 32.600 -0.007 0.000 1.348 217 M HN 0.014 nan 8.290 nan 0.000 0.407 218 V N 0.584 120.494 119.914 -0.007 0.000 2.282 218 V HA -0.311 3.813 4.120 0.006 0.000 0.249 218 V C 2.629 178.715 176.094 -0.012 0.000 1.057 218 V CA 2.149 64.447 62.300 -0.005 0.000 1.032 218 V CB -1.451 30.376 31.823 0.007 0.000 0.645 218 V HN 0.552 nan 8.190 nan 0.000 0.447 219 A N -0.451 122.360 122.820 -0.016 0.000 1.933 219 A HA -0.149 4.174 4.320 0.006 0.000 0.218 219 A C 2.385 179.947 177.584 -0.036 0.000 1.175 219 A CA 1.997 54.019 52.037 -0.025 0.000 0.628 219 A CB -0.661 18.325 19.000 -0.024 0.000 0.814 219 A HN 0.348 nan 8.150 nan 0.000 0.444 220 V N -0.317 119.578 119.914 -0.031 0.000 2.515 220 V HA -0.209 3.914 4.120 0.006 0.000 0.250 220 V C 2.990 179.099 176.094 0.025 0.000 1.058 220 V CA 1.761 64.047 62.300 -0.024 0.000 1.064 220 V CB -0.988 30.817 31.823 -0.029 0.000 0.675 220 V HN 0.621 nan 8.190 nan 0.000 0.461 221 A N -0.293 122.533 122.820 0.011 0.000 1.873 221 A HA -0.178 4.145 4.320 0.006 0.000 0.215 221 A C 2.248 179.857 177.584 0.041 0.000 1.186 221 A CA 1.514 53.575 52.037 0.039 0.000 0.616 221 A CB -0.353 18.651 19.000 0.007 0.000 0.823 221 A HN 0.494 nan 8.150 nan 0.000 0.442 222 K N -0.170 120.228 120.400 -0.004 0.000 2.365 222 K HA -0.095 4.228 4.320 0.006 0.000 0.199 222 K C 1.934 178.498 176.600 -0.061 0.000 1.045 222 K CA 1.045 57.320 56.287 -0.020 0.000 0.962 222 K CB -0.088 32.397 32.500 -0.026 0.000 0.759 222 K HN 0.558 nan 8.250 nan 0.000 0.469 223 K N 0.800 121.128 120.400 -0.120 0.000 2.211 223 K HA -0.171 4.152 4.320 0.006 0.000 0.204 223 K C 0.954 177.324 176.600 -0.383 0.000 1.047 223 K CA 1.294 57.418 56.287 -0.272 0.000 0.935 223 K CB 0.098 32.372 32.500 -0.377 0.000 0.728 223 K HN 0.287 nan 8.250 nan 0.000 0.452 224 H N -1.623 117.427 119.070 -0.034 0.000 2.672 224 H HA 0.161 4.720 4.556 0.005 0.000 0.277 224 H C 0.905 176.222 175.328 -0.018 0.000 1.074 224 H CA 0.577 56.607 56.048 -0.031 0.000 1.173 224 H CB 1.252 30.987 29.762 -0.045 0.000 1.558 224 H HN 0.488 nan 8.280 nan 0.000 0.539 225 G N 1.443 110.280 108.800 0.061 0.000 2.166 225 G HA2 -0.313 3.651 3.960 0.006 0.000 0.260 225 G HA3 -0.313 3.651 3.960 0.006 0.000 0.260 225 G C 0.653 175.589 174.900 0.059 0.000 0.986 225 G CA 0.409 45.536 45.100 0.045 0.000 0.683 225 G HN 0.673 nan 8.290 nan 0.000 0.527 226 A N -0.018 122.846 122.820 0.073 0.000 2.445 226 A HA 0.699 5.022 4.320 0.006 0.000 0.242 226 A C 0.870 178.490 177.584 0.060 0.000 1.075 226 A CA 0.268 52.344 52.037 0.066 0.000 0.777 226 A CB 0.250 19.282 19.000 0.054 0.000 1.013 226 A HN 0.568 nan 8.150 nan 0.000 0.493 227 M N 1.448 121.098 119.600 0.082 0.000 2.250 227 M HA 0.339 4.822 4.480 0.006 0.000 0.344 227 M C -0.784 175.577 176.300 0.100 0.000 1.150 227 M CA -0.187 55.175 55.300 0.105 0.000 1.147 227 M CB 1.122 33.844 32.600 0.203 0.000 1.498 227 M HN 0.331 nan 8.290 nan 0.000 0.461 228 V N 3.962 123.921 119.914 0.075 0.000 2.409 228 V HA 0.423 4.546 4.120 0.006 0.000 0.291 228 V C -0.748 175.403 176.094 0.096 0.000 1.020 228 V CA -0.780 61.553 62.300 0.056 0.000 0.848 228 V CB 1.651 33.474 31.823 -0.000 0.000 0.990 228 V HN 0.631 nan 8.190 nan 0.000 0.430 229 L N 6.936 128.218 121.223 0.098 0.000 2.322 229 L HA 0.787 5.130 4.340 0.006 0.000 0.281 229 L C -0.630 176.234 176.870 -0.010 0.000 1.014 229 L CA 0.012 54.896 54.840 0.074 0.000 0.815 229 L CB 1.822 43.906 42.059 0.042 0.000 1.247 229 L HN 0.430 nan 8.230 nan 0.000 0.421 230 V N 4.311 124.181 119.914 -0.073 0.000 2.487 230 V HA 0.376 4.500 4.120 0.006 0.000 0.298 230 V C -0.637 175.382 176.094 -0.125 0.000 1.028 230 V CA -0.765 61.480 62.300 -0.092 0.000 0.860 230 V CB 1.586 33.333 31.823 -0.126 0.000 0.991 230 V HN 0.740 nan 8.190 nan 0.000 0.427 231 D N 3.994 124.335 120.400 -0.099 0.000 2.316 231 D HA 0.190 4.833 4.640 0.006 0.000 0.245 231 D C 0.068 176.310 176.300 -0.096 0.000 1.171 231 D CA -0.094 53.824 54.000 -0.137 0.000 0.856 231 D CB 1.325 42.043 40.800 -0.135 0.000 1.090 231 D HN 0.543 nan 8.370 nan 0.000 0.476 232 E N 2.812 122.960 120.200 -0.086 0.000 2.815 232 E HA 0.178 4.531 4.350 0.006 0.000 0.211 232 E C 0.790 177.402 176.600 0.020 0.000 1.004 232 E CA -0.250 56.155 56.400 0.008 0.000 1.173 232 E CB 1.031 30.827 29.700 0.161 0.000 1.163 232 E HN 0.537 nan 8.360 nan 0.000 0.449 233 A N 0.359 123.127 122.820 -0.087 0.000 1.898 233 A HA -0.147 4.177 4.320 0.006 0.000 0.216 233 A C 1.559 179.091 177.584 -0.085 0.000 1.181 233 A CA 1.023 52.982 52.037 -0.130 0.000 0.620 233 A CB -0.371 18.430 19.000 -0.332 0.000 0.819 233 A HN 0.276 nan 8.150 nan 0.000 0.442 234 H N -0.201 118.892 119.070 0.038 0.000 2.536 234 H HA 0.134 4.694 4.556 0.006 0.000 0.276 234 H C 1.427 176.686 175.328 -0.114 0.000 1.019 234 H CA 0.983 57.086 56.048 0.091 0.000 1.159 234 H CB 0.199 29.999 29.762 0.064 0.000 1.373 234 H HN 0.681 nan 8.280 nan 0.000 0.584 235 S N -1.220 114.376 115.700 -0.173 0.000 2.628 235 S HA 0.070 4.543 4.470 0.006 0.000 0.246 235 S C 0.816 175.036 174.600 -0.633 0.000 1.062 235 S CA -0.473 57.419 58.200 -0.513 0.000 1.028 235 S CB 0.359 63.304 63.200 -0.426 0.000 0.985 235 S HN 0.125 nan 8.310 nan 0.000 0.551 236 M N 2.801 122.325 119.600 -0.127 0.000 2.338 236 M HA 0.333 4.817 4.480 0.006 0.000 0.360 236 M C 1.195 177.632 176.300 0.228 0.000 1.547 236 M CA 1.948 57.340 55.300 0.154 0.000 1.001 236 M CB -0.293 32.470 32.600 0.272 0.000 2.008 236 M HN 0.754 nan 8.290 nan 0.000 0.464 237 G N 4.575 113.588 108.800 0.355 0.000 2.176 237 G HA2 -0.305 3.658 3.960 0.006 0.000 0.232 237 G HA3 -0.305 3.658 3.960 0.006 0.000 0.232 237 G C -0.032 175.143 174.900 0.458 0.000 0.986 237 G CA 0.356 45.726 45.100 0.450 0.000 0.643 237 G HN 1.008 nan 8.290 nan 0.000 0.522 238 F N -2.511 117.587 119.950 0.247 0.000 2.944 238 F HA 0.711 5.242 4.527 0.005 0.000 0.332 238 F C -0.306 175.587 175.800 0.156 0.000 1.215 238 F CA -1.547 56.581 58.000 0.213 0.000 1.079 238 F CB 0.050 39.117 39.000 0.113 0.000 1.272 238 F HN -0.026 nan 8.300 nan 0.000 0.509 239 F N 1.895 121.859 119.950 0.023 0.000 2.518 239 F HA 0.725 5.255 4.527 0.005 0.000 0.323 239 F C 0.649 176.422 175.800 -0.046 0.000 1.129 239 F CA -0.678 57.335 58.000 0.021 0.000 0.920 239 F CB 1.662 40.627 39.000 -0.059 0.000 1.160 239 F HN 0.430 nan 8.300 nan 0.000 0.440 240 G N 4.411 113.261 108.800 0.084 0.000 2.746 240 G HA2 -0.149 3.815 3.960 0.006 0.000 0.685 240 G HA3 -0.149 3.815 3.960 0.006 0.000 0.685 240 G C -2.423 172.445 174.900 -0.054 0.000 1.350 240 G CA -1.109 43.976 45.100 -0.025 0.000 0.837 240 G HN 0.445 nan 8.290 nan 0.000 0.564 241 P HA -0.091 nan 4.420 nan 0.000 0.217 241 P C 1.261 178.515 177.300 -0.076 0.000 1.151 241 P CA 1.792 64.852 63.100 -0.068 0.000 0.849 241 P CB 0.046 31.701 31.700 -0.076 0.000 0.787 242 N N -2.525 116.092 118.700 -0.137 0.000 2.187 242 N HA 0.150 4.893 4.740 0.006 0.000 0.212 242 N C 0.908 176.224 175.510 -0.324 0.000 1.152 242 N CA 0.777 53.686 53.050 -0.235 0.000 0.872 242 N CB 0.328 38.632 38.487 -0.305 0.000 1.025 242 N HN 0.084 nan 8.380 nan 0.000 0.514 243 G N 1.677 110.392 108.800 -0.143 0.000 2.198 243 G HA2 -0.344 3.620 3.960 0.006 0.000 0.260 243 G HA3 -0.344 3.620 3.960 0.006 0.000 0.260 243 G C 0.982 175.897 174.900 0.027 0.000 1.025 243 G CA 0.210 45.301 45.100 -0.016 0.000 0.769 243 G HN 0.362 nan 8.290 nan 0.000 0.507 244 R N -0.253 120.220 120.500 -0.044 0.000 2.240 244 R HA 0.433 4.776 4.340 0.006 0.000 0.203 244 R C 1.540 178.103 176.300 0.438 0.000 1.011 244 R CA 1.040 57.256 56.100 0.194 0.000 1.007 244 R CB 0.230 30.605 30.300 0.125 0.000 0.911 244 R HN 1.386 nan 8.270 nan 0.000 0.468 245 G N -1.446 107.471 108.800 0.195 0.000 2.353 245 G HA2 -0.160 3.803 3.960 0.006 0.000 0.424 245 G HA3 -0.160 3.803 3.960 0.006 0.000 0.424 245 G C 0.280 175.206 174.900 0.043 0.000 1.320 245 G CA -0.619 44.590 45.100 0.180 0.000 0.995 245 G HN -0.171 nan 8.290 nan 0.000 0.580 246 V N 0.471 120.317 119.914 -0.115 0.000 2.380 246 V HA -0.234 3.889 4.120 0.006 0.000 0.251 246 V C 2.516 178.602 176.094 -0.014 0.000 1.063 246 V CA 3.208 65.412 62.300 -0.161 0.000 1.055 246 V CB -1.398 30.232 31.823 -0.321 0.000 0.657 246 V HN 0.874 nan 8.190 nan 0.000 0.455 247 Y N 0.830 121.106 120.300 -0.041 0.000 2.165 247 Y HA -0.250 4.303 4.550 0.004 0.000 0.286 247 Y C 2.435 178.342 175.900 0.013 0.000 1.155 247 Y CA 2.064 60.156 58.100 -0.013 0.000 1.164 247 Y CB -0.646 37.811 38.460 -0.005 0.000 0.978 247 Y HN 0.320 nan 8.280 nan 0.000 0.513 248 E N 1.011 120.714 120.200 -0.827 0.000 2.072 248 E HA -0.153 4.200 4.350 0.006 0.000 0.191 248 E C 2.359 178.819 176.600 -0.233 0.000 0.985 248 E CA 0.927 56.957 56.400 -0.617 0.000 0.801 248 E CB -0.317 29.015 29.700 -0.615 0.000 0.750 248 E HN 0.602 nan 8.360 nan 0.000 0.452 249 A N 0.562 123.311 122.820 -0.118 0.000 2.125 249 A HA -0.171 4.152 4.320 0.006 0.000 0.219 249 A C 1.649 179.215 177.584 -0.028 0.000 1.156 249 A CA 1.130 53.152 52.037 -0.024 0.000 0.671 249 A CB -0.190 18.875 19.000 0.107 0.000 0.794 249 A HN 0.320 nan 8.150 nan 0.000 0.459 250 Q N -1.350 118.426 119.800 -0.040 0.000 2.172 250 Q HA 0.322 4.665 4.340 0.006 0.000 0.217 250 Q C 0.603 176.588 176.000 -0.025 0.000 0.832 250 Q CA 0.093 55.883 55.803 -0.021 0.000 1.010 250 Q CB 0.439 29.176 28.738 -0.002 0.000 1.133 250 Q HN 0.742 nan 8.270 nan 0.000 0.489 251 G N 1.732 110.501 108.800 -0.053 0.000 2.350 251 G HA2 -0.248 3.715 3.960 0.006 0.000 0.298 251 G HA3 -0.248 3.715 3.960 0.006 0.000 0.298 251 G C 0.207 175.100 174.900 -0.013 0.000 1.037 251 G CA 0.163 45.236 45.100 -0.045 0.000 1.074 251 G HN 0.418 nan 8.290 nan 0.000 0.511 252 L N -0.954 120.274 121.223 0.008 0.000 2.959 252 L HA 0.313 4.656 4.340 0.006 0.000 0.259 252 L C 1.083 178.057 176.870 0.174 0.000 1.185 252 L CA -0.454 54.444 54.840 0.096 0.000 0.998 252 L CB 0.514 42.665 42.059 0.154 0.000 1.337 252 L HN 0.308 nan 8.230 nan 0.000 0.555 253 E N 1.284 121.547 120.200 0.105 0.000 2.606 253 E HA 0.222 4.575 4.350 0.006 0.000 0.248 253 E C 1.226 177.884 176.600 0.098 0.000 1.005 253 E CA 1.326 57.819 56.400 0.155 0.000 0.946 253 E CB 0.162 29.888 29.700 0.044 0.000 0.928 253 E HN 0.359 nan 8.360 nan 0.000 0.494 254 G N 3.934 112.792 108.800 0.096 0.000 2.254 254 G HA2 -0.330 3.634 3.960 0.006 0.000 0.225 254 G HA3 -0.330 3.634 3.960 0.006 0.000 0.225 254 G C 0.948 175.842 174.900 -0.009 0.000 1.003 254 G CA 0.388 45.501 45.100 0.021 0.000 0.622 254 G HN 0.559 nan 8.290 nan 0.000 0.507 255 Q N -0.258 119.550 119.800 0.014 0.000 2.408 255 Q HA 0.319 4.662 4.340 0.006 0.000 0.205 255 Q C 0.640 176.614 176.000 -0.043 0.000 0.919 255 Q CA 0.225 56.021 55.803 -0.012 0.000 0.932 255 Q CB 0.468 29.210 28.738 0.008 0.000 1.058 255 Q HN 0.520 nan 8.270 nan 0.000 0.517 256 I N 1.522 122.057 120.570 -0.059 0.000 2.331 256 I HA 0.038 4.211 4.170 0.006 0.000 0.292 256 I C 0.680 176.644 176.117 -0.256 0.000 0.998 256 I CA 0.002 61.211 61.300 -0.152 0.000 1.267 256 I CB 1.041 38.893 38.000 -0.248 0.000 1.386 256 I HN 0.042 nan 8.210 nan 0.000 0.476 257 D N 5.449 125.657 120.400 -0.319 0.000 2.077 257 D HA -0.054 4.589 4.640 0.006 0.000 0.196 257 D C -0.052 175.674 176.300 -0.957 0.000 0.986 257 D CA 1.948 55.558 54.000 -0.650 0.000 0.829 257 D CB 0.168 40.547 40.800 -0.702 0.000 0.983 257 D HN 0.339 nan 8.370 nan 0.000 0.453 258 F N -0.068 119.756 119.950 -0.210 0.000 2.556 258 F HA 0.388 4.918 4.527 0.006 0.000 0.314 258 F C -0.285 175.339 175.800 -0.294 0.000 1.106 258 F CA -1.077 56.761 58.000 -0.269 0.000 0.911 258 F CB 2.157 41.038 39.000 -0.198 0.000 1.190 258 F HN -0.413 nan 8.300 nan 0.000 0.448 259 V N 4.150 123.960 119.914 -0.173 0.000 2.350 259 V HA 0.432 4.555 4.120 0.006 0.000 0.285 259 V C -0.325 175.637 176.094 -0.219 0.000 1.014 259 V CA -0.773 61.367 62.300 -0.267 0.000 0.831 259 V CB 1.524 33.080 31.823 -0.445 0.000 1.000 259 V HN 0.683 nan 8.190 nan 0.000 0.433 260 V N 5.011 124.770 119.914 -0.258 0.000 3.134 260 V HA 1.035 5.159 4.120 0.006 0.000 0.313 260 V C 0.518 176.226 176.094 -0.644 0.000 1.069 260 V CA 0.698 62.751 62.300 -0.412 0.000 1.048 260 V CB 1.798 33.422 31.823 -0.331 0.000 1.119 260 V HN 1.085 nan 8.190 nan 0.000 0.461 261 G N 1.491 109.658 108.800 -1.055 0.000 2.451 261 G HA2 0.496 4.460 3.960 0.006 0.000 0.292 261 G HA3 0.496 4.460 3.960 0.006 0.000 0.292 261 G C -1.139 173.216 174.900 -0.907 0.000 1.427 261 G CA 0.186 44.686 45.100 -1.000 0.000 0.792 261 G HN 0.939 nan 8.290 nan 0.000 0.498 262 T N -0.877 113.447 114.554 -0.382 0.000 2.906 262 T HA 0.558 4.911 4.350 0.006 0.000 0.295 262 T C -0.000 174.777 174.700 0.129 0.000 1.061 262 T CA -0.503 61.471 62.100 -0.209 0.000 1.000 262 T CB 0.944 69.722 68.868 -0.149 0.000 1.103 262 T HN 0.299 nan 8.240 nan 0.000 0.486 263 F N 1.654 121.696 119.950 0.154 0.000 2.780 263 F HA 0.179 4.709 4.527 0.005 0.000 0.299 263 F C 2.618 178.476 175.800 0.098 0.000 1.146 263 F CA 0.008 58.091 58.000 0.139 0.000 1.428 263 F CB -0.947 38.117 39.000 0.106 0.000 1.115 263 F HN 0.453 nan 8.300 nan 0.000 0.583 264 S N 0.279 116.122 115.700 0.237 0.000 2.356 264 S HA -0.183 4.290 4.470 0.006 0.000 0.223 264 S C 1.987 176.692 174.600 0.175 0.000 1.032 264 S CA 1.414 59.720 58.200 0.177 0.000 1.005 264 S CB -0.048 63.239 63.200 0.143 0.000 0.867 264 S HN 0.268 nan 8.310 nan 0.000 0.449 265 K N 1.008 121.516 120.400 0.179 0.000 1.991 265 K HA 0.185 4.509 4.320 0.006 0.000 0.208 265 K C 2.549 179.309 176.600 0.268 0.000 1.038 265 K CA 1.349 57.755 56.287 0.197 0.000 0.943 265 K CB -0.415 32.212 32.500 0.212 0.000 0.736 265 K HN 0.067 nan 8.250 nan 0.000 0.440 266 S N -0.269 115.637 115.700 0.343 0.000 2.412 266 S HA 0.015 4.489 4.470 0.006 0.000 0.223 266 S C 2.045 176.767 174.600 0.204 0.000 1.048 266 S CA 0.388 58.794 58.200 0.343 0.000 0.954 266 S CB 0.009 63.460 63.200 0.417 0.000 0.840 266 S HN -0.011 nan 8.310 nan 0.000 0.503 267 V N 1.047 121.071 119.914 0.183 0.000 2.233 267 V HA 0.006 4.129 4.120 0.006 0.000 0.247 267 V C 1.640 177.764 176.094 0.049 0.000 1.050 267 V CA 1.613 63.958 62.300 0.075 0.000 1.010 267 V CB -1.370 30.501 31.823 0.079 0.000 0.637 267 V HN 0.690 nan 8.190 nan 0.000 0.444 268 G N -0.415 108.447 108.800 0.103 0.000 2.427 268 G HA2 -0.040 3.923 3.960 0.006 0.000 0.193 268 G HA3 -0.040 3.923 3.960 0.006 0.000 0.193 268 G C -0.000 174.926 174.900 0.043 0.000 1.086 268 G CA 0.318 45.459 45.100 0.069 0.000 0.818 268 G HN 0.844 nan 8.290 nan 0.000 0.490 269 T N -2.141 112.476 114.554 0.104 0.000 2.677 269 T HA 0.604 4.958 4.350 0.006 0.000 0.305 269 T C -0.189 174.628 174.700 0.196 0.000 1.569 269 T CA 0.496 62.656 62.100 0.099 0.000 0.984 269 T CB 1.608 70.490 68.868 0.024 0.000 1.629 269 T HN 1.371 nan 8.240 nan 0.000 0.494 270 V N 1.302 121.314 119.914 0.165 0.000 3.051 270 V HA 0.678 4.801 4.120 0.006 0.000 0.306 270 V C 0.937 177.195 176.094 0.272 0.000 1.083 270 V CA 1.791 64.192 62.300 0.168 0.000 1.104 270 V CB 0.585 32.470 31.823 0.103 0.000 1.027 270 V HN 1.837 nan 8.190 nan 0.000 0.483 271 G N 2.821 111.709 108.800 0.145 0.000 2.612 271 G HA2 0.432 4.395 3.960 0.006 0.000 0.686 271 G HA3 0.432 4.395 3.960 0.006 0.000 0.686 271 G C -0.283 174.427 174.900 -0.317 0.000 1.274 271 G CA -0.236 44.882 45.100 0.030 0.000 0.849 271 G HN 1.713 nan 8.290 nan 0.000 0.595 272 G N -1.342 107.202 108.800 -0.426 0.000 2.788 272 G HA2 1.161 5.124 3.960 0.006 0.000 0.293 272 G HA3 1.161 5.124 3.960 0.006 0.000 0.293 272 G C -0.903 173.846 174.900 -0.252 0.000 1.392 272 G CA 0.228 45.016 45.100 -0.521 0.000 0.810 272 G HN 2.171 nan 8.290 nan 0.000 0.508 273 F N -1.995 117.854 119.950 -0.169 0.000 2.693 273 F HA 0.775 5.307 4.527 0.008 0.000 0.309 273 F C -1.364 174.517 175.800 0.135 0.000 1.129 273 F CA -1.405 56.629 58.000 0.056 0.000 0.948 273 F CB 1.372 40.350 39.000 -0.036 0.000 1.315 273 F HN 0.484 nan 8.300 nan 0.000 0.447 274 V N 2.175 122.368 119.914 0.466 0.000 2.680 274 V HA 0.840 4.963 4.120 0.006 0.000 0.309 274 V C -0.541 175.801 176.094 0.413 0.000 1.052 274 V CA -0.710 61.799 62.300 0.347 0.000 0.908 274 V CB 1.575 33.669 31.823 0.452 0.000 1.001 274 V HN 1.075 nan 8.190 nan 0.000 0.431 275 V N 0.441 120.438 119.914 0.138 0.000 2.823 275 V HA 1.004 5.128 4.120 0.006 0.000 0.312 275 V C -0.433 175.430 176.094 -0.384 0.000 1.072 275 V CA -0.306 61.962 62.300 -0.053 0.000 0.937 275 V CB 1.789 33.566 31.823 -0.077 0.000 1.013 275 V HN 0.939 nan 8.190 nan 0.000 0.430 276 S N 1.493 116.838 115.700 -0.591 0.000 2.625 276 S HA 0.568 5.041 4.470 0.006 0.000 0.271 276 S C -0.404 173.993 174.600 -0.338 0.000 1.161 276 S CA -0.599 57.186 58.200 -0.691 0.000 0.820 276 S CB 2.173 64.548 63.200 -1.375 0.000 1.137 276 S HN 0.876 nan 8.310 nan 0.000 0.470 277 N N 0.767 119.318 118.700 -0.249 0.000 2.177 277 N HA 0.099 4.842 4.740 0.006 0.000 0.218 277 N C -0.637 174.838 175.510 -0.058 0.000 1.182 277 N CA -0.117 52.872 53.050 -0.102 0.000 0.882 277 N CB 0.126 38.560 38.487 -0.089 0.000 1.052 277 N HN 0.637 nan 8.380 nan 0.000 0.519 278 H N 3.457 122.431 119.070 -0.160 0.000 3.046 278 H HA 0.030 4.589 4.556 0.006 0.000 0.303 278 H C -1.230 174.149 175.328 0.084 0.000 1.002 278 H CA -0.625 55.396 56.048 -0.044 0.000 1.460 278 H CB 1.412 31.166 29.762 -0.013 0.000 1.493 278 H HN 0.066 nan 8.280 nan 0.000 0.559 279 P HA -0.177 nan 4.420 nan 0.000 0.215 279 P C 0.682 178.100 177.300 0.198 0.000 1.157 279 P CA 1.552 64.684 63.100 0.053 0.000 0.874 279 P CB 0.278 31.948 31.700 -0.052 0.000 0.790 280 K N -1.275 119.345 120.400 0.366 0.000 2.525 280 K HA -0.009 4.314 4.320 0.006 0.000 0.192 280 K C 0.826 177.607 176.600 0.302 0.000 1.029 280 K CA -0.064 56.422 56.287 0.332 0.000 1.029 280 K CB -0.610 32.106 32.500 0.360 0.000 0.814 280 K HN 0.111 nan 8.250 nan 0.000 0.503 281 F N 2.220 122.305 119.950 0.226 0.000 2.668 281 F HA 0.011 4.540 4.527 0.004 0.000 0.365 281 F C 0.584 176.416 175.800 0.054 0.000 1.165 281 F CA 0.408 58.488 58.000 0.133 0.000 1.344 281 F CB -0.085 39.032 39.000 0.195 0.000 1.658 281 F HN -0.057 nan 8.300 nan 0.000 0.620 282 E N 0.772 120.882 120.200 -0.150 0.000 2.555 282 E HA 0.186 4.540 4.350 0.006 0.000 0.209 282 E C 2.045 178.500 176.600 -0.242 0.000 0.847 282 E CA 0.708 56.959 56.400 -0.249 0.000 1.438 282 E CB 0.041 29.681 29.700 -0.101 0.000 1.420 282 E HN 0.423 nan 8.360 nan 0.000 0.755 283 A N 1.638 124.373 122.820 -0.140 0.000 1.948 283 A HA -0.169 4.154 4.320 0.006 0.000 0.220 283 A C 2.379 179.868 177.584 -0.157 0.000 1.177 283 A CA 1.786 53.759 52.037 -0.107 0.000 0.636 283 A CB -0.796 18.180 19.000 -0.039 0.000 0.815 283 A HN 0.081 nan 8.150 nan 0.000 0.449 284 V N 0.173 119.947 119.914 -0.233 0.000 2.278 284 V HA -0.398 3.725 4.120 0.006 0.000 0.251 284 V C 2.529 178.458 176.094 -0.275 0.000 1.062 284 V CA 2.504 64.657 62.300 -0.245 0.000 1.038 284 V CB -0.984 30.621 31.823 -0.362 0.000 0.646 284 V HN 0.593 nan 8.190 nan 0.000 0.447 285 R N -0.322 119.891 120.500 -0.478 0.000 2.174 285 R HA -0.168 4.175 4.340 0.006 0.000 0.253 285 R C 1.746 177.955 176.300 -0.153 0.000 1.165 285 R CA 1.431 57.130 56.100 -0.668 0.000 0.984 285 R CB -0.385 29.536 30.300 -0.632 0.000 0.873 285 R HN 0.463 nan 8.270 nan 0.000 0.456 286 L N 0.339 121.512 121.223 -0.083 0.000 2.741 286 L HA 0.277 4.620 4.340 0.006 0.000 0.237 286 L C 0.320 177.215 176.870 0.042 0.000 1.178 286 L CA -0.691 54.157 54.840 0.014 0.000 0.973 286 L CB 0.436 42.483 42.059 -0.020 0.000 1.255 286 L HN 0.031 nan 8.230 nan 0.000 0.498 287 A N -0.802 122.050 122.820 0.054 0.000 2.492 287 A HA 0.022 4.346 4.320 0.006 0.000 0.254 287 A C 1.487 179.128 177.584 0.095 0.000 1.091 287 A CA -0.264 51.809 52.037 0.059 0.000 0.768 287 A CB 0.225 19.257 19.000 0.054 0.000 1.028 287 A HN 0.419 nan 8.150 nan 0.000 0.498 288 C N 1.545 120.880 119.300 0.058 0.000 2.382 288 C HA -0.223 4.241 4.460 0.006 0.000 0.274 288 C C 2.693 177.727 174.990 0.073 0.000 1.180 288 C CA 1.921 60.970 59.018 0.051 0.000 1.799 288 C CB -1.119 26.635 27.740 0.023 0.000 2.094 288 C HN 0.958 nan 8.230 nan 0.000 0.468 289 R N -1.239 119.314 120.500 0.088 0.000 2.215 289 R HA 0.088 4.431 4.340 0.006 0.000 0.190 289 R C -1.837 174.640 176.300 0.294 0.000 0.968 289 R CA 0.162 56.322 56.100 0.100 0.000 1.122 289 R CB -1.086 29.203 30.300 -0.019 0.000 1.151 289 R HN 0.308 nan 8.270 nan 0.000 0.582 290 P HA 0.086 nan 4.420 nan 0.000 0.212 290 P C -1.039 176.566 177.300 0.508 0.000 1.816 290 P CA 0.510 63.925 63.100 0.524 0.000 0.944 290 P CB -0.387 31.485 31.700 0.287 0.000 1.896 291 Y N -0.450 120.028 120.300 0.296 0.000 2.922 291 Y HA 0.236 4.789 4.550 0.006 0.000 0.294 291 Y C 0.663 176.645 175.900 0.138 0.000 0.979 291 Y CA -0.002 58.208 58.100 0.183 0.000 1.228 291 Y CB 0.651 39.191 38.460 0.134 0.000 1.425 291 Y HN -0.179 nan 8.280 nan 0.000 0.588 292 I N 2.980 123.703 120.570 0.254 0.000 3.780 292 I HA 0.075 4.249 4.170 0.006 0.000 0.312 292 I C -0.390 175.882 176.117 0.258 0.000 1.377 292 I CA 0.623 62.019 61.300 0.160 0.000 1.224 292 I CB -1.440 36.639 38.000 0.132 0.000 1.110 292 I HN 0.371 nan 8.210 nan 0.000 0.418 293 F N -0.070 119.902 119.950 0.037 0.000 2.708 293 F HA 0.572 5.103 4.527 0.006 0.000 0.344 293 F C -0.677 175.143 175.800 0.034 0.000 1.447 293 F CA -0.659 57.362 58.000 0.035 0.000 1.140 293 F CB 0.115 39.142 39.000 0.045 0.000 1.657 293 F HN -0.279 nan 8.300 nan 0.000 0.598 294 T N 1.920 116.320 114.554 -0.257 0.000 2.900 294 T HA 0.859 5.212 4.350 0.006 0.000 0.295 294 T C -0.584 174.039 174.700 -0.128 0.000 1.044 294 T CA -0.456 61.464 62.100 -0.300 0.000 0.995 294 T CB 1.793 70.373 68.868 -0.480 0.000 1.072 294 T HN 0.662 nan 8.240 nan 0.000 0.473 295 A N 1.790 124.476 122.820 -0.223 0.000 2.311 295 A HA 0.807 5.130 4.320 0.006 0.000 0.334 295 A C 0.322 177.457 177.584 -0.749 0.000 1.139 295 A CA -0.728 51.061 52.037 -0.413 0.000 0.830 295 A CB 0.815 19.686 19.000 -0.216 0.000 1.234 295 A HN 0.875 nan 8.150 nan 0.000 0.483 296 S N 1.606 116.606 115.700 -1.168 0.000 2.513 296 S HA 0.538 5.012 4.470 0.006 0.000 0.276 296 S C -0.170 174.286 174.600 -0.240 0.000 1.254 296 S CA -0.536 57.085 58.200 -0.965 0.000 1.053 296 S CB -0.198 62.348 63.200 -1.091 0.000 0.958 296 S HN 0.541 nan 8.310 nan 0.000 0.491 297 L N 3.830 125.151 121.223 0.162 0.000 2.439 297 L HA 0.380 4.724 4.340 0.006 0.000 0.269 297 L C -2.023 174.861 176.870 0.022 0.000 1.179 297 L CA -2.065 52.824 54.840 0.082 0.000 0.828 297 L CB -0.022 42.108 42.059 0.117 0.000 1.106 297 L HN 0.480 nan 8.230 nan 0.000 0.467 298 P HA 0.159 nan 4.420 nan 0.000 0.274 298 P C -2.127 175.182 177.300 0.014 0.000 1.237 298 P CA -1.386 61.715 63.100 0.001 0.000 0.793 298 P CB 0.119 31.823 31.700 0.005 0.000 0.977 299 P HA -0.302 nan 4.420 nan 0.000 0.219 299 P C 1.644 178.973 177.300 0.048 0.000 1.158 299 P CA 2.377 65.499 63.100 0.036 0.000 0.895 299 P CB -0.310 31.466 31.700 0.128 0.000 0.792 300 S N -1.690 114.037 115.700 0.044 0.000 2.387 300 S HA -0.098 4.375 4.470 0.006 0.000 0.226 300 S C 1.987 176.587 174.600 0.000 0.000 1.026 300 S CA 1.337 59.553 58.200 0.026 0.000 0.972 300 S CB -1.532 61.679 63.200 0.018 0.000 0.814 300 S HN -0.049 nan 8.310 nan 0.000 0.477 301 V N 2.204 122.118 119.914 0.001 0.000 2.287 301 V HA -0.160 3.963 4.120 0.006 0.000 0.248 301 V C 2.752 178.823 176.094 -0.039 0.000 1.053 301 V CA 1.891 64.185 62.300 -0.011 0.000 1.027 301 V CB -0.903 30.930 31.823 0.016 0.000 0.646 301 V HN 0.521 nan 8.190 nan 0.000 0.447 302 V N 0.473 120.377 119.914 -0.016 0.000 2.343 302 V HA -0.233 3.890 4.120 0.006 0.000 0.247 302 V C 2.696 178.754 176.094 -0.059 0.000 1.051 302 V CA 1.932 64.214 62.300 -0.031 0.000 1.036 302 V CB -1.478 30.354 31.823 0.014 0.000 0.654 302 V HN 0.528 nan 8.190 nan 0.000 0.451 303 A N 1.462 124.266 122.820 -0.027 0.000 1.858 303 A HA -0.244 4.079 4.320 0.006 0.000 0.216 303 A C 2.554 180.109 177.584 -0.048 0.000 1.190 303 A CA 2.992 55.019 52.037 -0.016 0.000 0.617 303 A CB -1.283 17.733 19.000 0.027 0.000 0.827 303 A HN 0.654 nan 8.150 nan 0.000 0.443 304 T N -1.242 113.277 114.554 -0.058 0.000 2.635 304 T HA -0.114 4.239 4.350 0.006 0.000 0.267 304 T C 2.020 176.638 174.700 -0.137 0.000 1.040 304 T CA 2.256 64.308 62.100 -0.081 0.000 1.156 304 T CB -0.997 67.825 68.868 -0.077 0.000 0.863 304 T HN 0.716 nan 8.240 nan 0.000 0.430 305 A N 1.929 124.623 122.820 -0.211 0.000 1.873 305 A HA -0.121 4.202 4.320 0.006 0.000 0.218 305 A C 2.684 180.080 177.584 -0.314 0.000 1.193 305 A CA 2.612 54.415 52.037 -0.391 0.000 0.629 305 A CB -1.708 16.897 19.000 -0.659 0.000 0.826 305 A HN 0.606 nan 8.150 nan 0.000 0.447 306 T N -0.169 114.258 114.554 -0.212 0.000 2.595 306 T HA -0.169 4.184 4.350 0.006 0.000 0.264 306 T C 2.038 176.678 174.700 -0.101 0.000 1.058 306 T CA 2.123 64.140 62.100 -0.138 0.000 1.166 306 T CB -0.919 67.901 68.868 -0.079 0.000 0.863 306 T HN 0.556 nan 8.240 nan 0.000 0.415 307 T N 1.649 116.159 114.554 -0.074 0.000 2.624 307 T HA -0.184 4.169 4.350 0.006 0.000 0.268 307 T C 2.317 176.986 174.700 -0.052 0.000 1.041 307 T CA 1.738 63.811 62.100 -0.046 0.000 1.159 307 T CB -0.678 68.171 68.868 -0.031 0.000 0.863 307 T HN 0.383 nan 8.240 nan 0.000 0.434 308 S N 0.360 116.011 115.700 -0.081 0.000 2.359 308 S HA -0.087 4.386 4.470 0.006 0.000 0.224 308 S C 2.051 176.602 174.600 -0.081 0.000 1.035 308 S CA 1.214 59.370 58.200 -0.074 0.000 1.018 308 S CB -0.527 62.614 63.200 -0.098 0.000 0.876 308 S HN 0.456 nan 8.310 nan 0.000 0.448 309 I N 1.001 121.483 120.570 -0.147 0.000 2.226 309 I HA -0.174 4.000 4.170 0.006 0.000 0.245 309 I C 2.798 178.899 176.117 -0.027 0.000 1.100 309 I CA 1.239 62.431 61.300 -0.180 0.000 1.374 309 I CB -0.280 37.560 38.000 -0.266 0.000 1.057 309 I HN 0.245 nan 8.210 nan 0.000 0.413 310 R N 0.636 121.129 120.500 -0.012 0.000 2.092 310 R HA -0.129 4.215 4.340 0.006 0.000 0.231 310 R C 2.263 178.588 176.300 0.042 0.000 1.119 310 R CA 1.077 57.197 56.100 0.033 0.000 0.970 310 R CB -0.254 30.053 30.300 0.011 0.000 0.864 310 R HN 0.364 nan 8.270 nan 0.000 0.440 311 K N 0.742 121.155 120.400 0.023 0.000 2.097 311 K HA -0.056 4.267 4.320 0.006 0.000 0.205 311 K C 2.010 178.634 176.600 0.041 0.000 1.050 311 K CA 0.902 57.203 56.287 0.025 0.000 0.938 311 K CB -0.088 32.423 32.500 0.017 0.000 0.718 311 K HN 0.164 nan 8.250 nan 0.000 0.442 312 L N 0.662 121.935 121.223 0.082 0.000 2.450 312 L HA -0.116 4.228 4.340 0.006 0.000 0.224 312 L C 2.117 179.114 176.870 0.211 0.000 1.149 312 L CA 0.704 55.644 54.840 0.165 0.000 0.816 312 L CB -0.279 41.892 42.059 0.187 0.000 0.932 312 L HN 0.274 nan 8.230 nan 0.000 0.449 313 M N -1.208 118.474 119.600 0.136 0.000 2.492 313 M HA -0.051 4.432 4.480 0.006 0.000 0.262 313 M C 1.626 177.838 176.300 -0.146 0.000 1.090 313 M CA 1.490 56.776 55.300 -0.024 0.000 1.110 313 M CB -0.142 32.454 32.600 -0.008 0.000 1.407 313 M HN 0.310 nan 8.290 nan 0.000 0.470 314 T N -3.770 110.690 114.554 -0.156 0.000 3.058 314 T HA 0.405 4.758 4.350 0.006 0.000 0.278 314 T C 0.833 175.314 174.700 -0.365 0.000 0.974 314 T CA -0.110 61.827 62.100 -0.273 0.000 0.893 314 T CB 0.143 68.986 68.868 -0.042 0.000 1.138 314 T HN 0.184 nan 8.240 nan 0.000 0.529 315 A N 1.999 124.686 122.820 -0.222 0.000 3.051 315 A HA 0.243 4.567 4.320 0.006 0.000 0.257 315 A C 1.348 178.885 177.584 -0.078 0.000 1.785 315 A CA -0.384 51.604 52.037 -0.083 0.000 1.420 315 A CB -0.930 18.074 19.000 0.008 0.000 1.063 315 A HN 0.563 nan 8.150 nan 0.000 0.630 316 H N 0.149 119.256 119.070 0.062 0.000 2.357 316 H HA -0.139 4.420 4.556 0.004 0.000 0.301 316 H C 1.874 177.240 175.328 0.063 0.000 1.082 316 H CA 1.852 57.935 56.048 0.058 0.000 1.342 316 H CB 0.089 29.872 29.762 0.034 0.000 1.389 316 H HN 0.853 nan 8.280 nan 0.000 0.511 317 E N 1.485 121.786 120.200 0.168 0.000 2.051 317 E HA -0.148 4.205 4.350 0.006 0.000 0.192 317 E C 2.010 178.666 176.600 0.093 0.000 0.991 317 E CA 0.805 57.273 56.400 0.112 0.000 0.799 317 E CB 0.181 29.932 29.700 0.085 0.000 0.748 317 E HN 0.336 nan 8.360 nan 0.000 0.449 318 K N 0.244 120.691 120.400 0.079 0.000 2.032 318 K HA -0.191 4.133 4.320 0.006 0.000 0.209 318 K C 2.425 179.067 176.600 0.071 0.000 1.048 318 K CA 1.357 57.680 56.287 0.061 0.000 0.927 318 K CB -0.189 32.344 32.500 0.055 0.000 0.712 318 K HN 0.033 nan 8.250 nan 0.000 0.441 319 R N 1.317 121.886 120.500 0.115 0.000 2.081 319 R HA -0.154 4.189 4.340 0.006 0.000 0.235 319 R C 1.820 178.270 176.300 0.250 0.000 1.131 319 R CA 1.604 57.817 56.100 0.188 0.000 0.960 319 R CB 0.060 30.499 30.300 0.231 0.000 0.856 319 R HN 0.280 nan 8.270 nan 0.000 0.436 320 E N -0.513 119.800 120.200 0.188 0.000 2.107 320 E HA -0.159 4.195 4.350 0.006 0.000 0.191 320 E C 2.175 178.863 176.600 0.145 0.000 0.982 320 E CA 0.781 57.283 56.400 0.172 0.000 0.809 320 E CB 0.064 29.833 29.700 0.114 0.000 0.756 320 E HN 0.268 nan 8.360 nan 0.000 0.459 321 R N 0.415 120.975 120.500 0.100 0.000 2.075 321 R HA -0.119 4.224 4.340 0.006 0.000 0.232 321 R C 2.414 178.738 176.300 0.039 0.000 1.126 321 R CA 0.709 56.849 56.100 0.068 0.000 0.963 321 R CB -0.294 30.037 30.300 0.052 0.000 0.858 321 R HN 0.096 nan 8.270 nan 0.000 0.435 322 L N -0.048 121.163 121.223 -0.020 0.000 2.013 322 L HA -0.186 4.157 4.340 0.006 0.000 0.212 322 L C 1.514 178.252 176.870 -0.220 0.000 1.073 322 L CA 1.832 56.562 54.840 -0.184 0.000 0.753 322 L CB -0.717 41.099 42.059 -0.405 0.000 0.890 322 L HN 0.208 nan 8.230 nan 0.000 0.432 323 W N -0.386 120.875 121.300 -0.065 0.000 2.381 323 W HA -0.109 4.554 4.660 0.005 0.000 0.301 323 W C 2.782 179.285 176.519 -0.026 0.000 1.205 323 W CA 1.415 58.726 57.345 -0.056 0.000 1.285 323 W CB -0.704 28.717 29.460 -0.065 0.000 1.133 323 W HN 0.082 nan 8.180 nan 0.000 0.521 324 S N 0.765 116.582 115.700 0.194 0.000 2.359 324 S HA -0.262 4.211 4.470 0.006 0.000 0.222 324 S C 1.559 176.206 174.600 0.079 0.000 1.038 324 S CA 1.791 60.062 58.200 0.118 0.000 1.051 324 S CB -0.863 62.390 63.200 0.088 0.000 0.944 324 S HN 0.286 nan 8.310 nan 0.000 0.433 325 N N 2.164 120.894 118.700 0.050 0.000 2.061 325 N HA -0.103 4.641 4.740 0.006 0.000 0.193 325 N C 1.849 177.363 175.510 0.006 0.000 1.030 325 N CA 1.521 54.585 53.050 0.023 0.000 0.856 325 N CB -0.930 37.575 38.487 0.030 0.000 1.023 325 N HN 0.449 nan 8.380 nan 0.000 0.424 326 A N 1.496 124.308 122.820 -0.013 0.000 1.883 326 A HA -0.143 4.180 4.320 0.006 0.000 0.217 326 A C 2.273 179.902 177.584 0.076 0.000 1.186 326 A CA 1.490 53.519 52.037 -0.012 0.000 0.624 326 A CB -0.458 18.462 19.000 -0.134 0.000 0.822 326 A HN 0.263 nan 8.150 nan 0.000 0.444 327 R N -0.758 119.812 120.500 0.116 0.000 2.075 327 R HA -0.005 4.339 4.340 0.006 0.000 0.232 327 R C 2.544 178.910 176.300 0.109 0.000 1.126 327 R CA 1.058 57.236 56.100 0.130 0.000 0.963 327 R CB -0.505 29.875 30.300 0.134 0.000 0.858 327 R HN 0.513 nan 8.270 nan 0.000 0.435 328 A N 1.529 124.393 122.820 0.074 0.000 1.883 328 A HA -0.196 4.127 4.320 0.006 0.000 0.217 328 A C 2.123 179.725 177.584 0.031 0.000 1.186 328 A CA 1.281 53.347 52.037 0.049 0.000 0.624 328 A CB -0.551 18.469 19.000 0.032 0.000 0.822 328 A HN 0.224 nan 8.150 nan 0.000 0.444 329 L N -1.098 120.131 121.223 0.010 0.000 2.027 329 L HA -0.167 4.176 4.340 0.006 0.000 0.206 329 L C 2.481 179.327 176.870 -0.040 0.000 1.074 329 L CA 2.530 57.340 54.840 -0.049 0.000 0.745 329 L CB -0.708 41.294 42.059 -0.094 0.000 0.898 329 L HN 0.627 nan 8.230 nan 0.000 0.433 330 H N -0.604 118.435 119.070 -0.052 0.000 2.267 330 H HA -0.149 4.411 4.556 0.006 0.000 0.297 330 H C 1.920 177.245 175.328 -0.006 0.000 1.080 330 H CA 1.969 57.999 56.048 -0.029 0.000 1.278 330 H CB -0.369 29.405 29.762 0.020 0.000 1.365 330 H HN 0.467 nan 8.280 nan 0.000 0.489 331 G N -0.403 108.507 108.800 0.184 0.000 2.446 331 G HA2 -0.268 3.695 3.960 0.006 0.000 0.217 331 G HA3 -0.268 3.695 3.960 0.006 0.000 0.217 331 G C 1.965 176.891 174.900 0.044 0.000 1.168 331 G CA 0.956 46.128 45.100 0.120 0.000 0.771 331 G HN 0.565 nan 8.290 nan 0.000 0.551 332 G N 0.959 109.773 108.800 0.023 0.000 2.459 332 G HA2 -0.193 3.770 3.960 0.006 0.000 0.217 332 G HA3 -0.193 3.770 3.960 0.006 0.000 0.217 332 G C 1.818 176.729 174.900 0.017 0.000 1.183 332 G CA 0.846 45.954 45.100 0.014 0.000 0.776 332 G HN 0.409 nan 8.290 nan 0.000 0.552 333 L N 0.152 121.346 121.223 -0.048 0.000 2.079 333 L HA -0.093 4.251 4.340 0.006 0.000 0.210 333 L C 2.854 179.802 176.870 0.131 0.000 1.081 333 L CA 1.604 56.445 54.840 0.002 0.000 0.752 333 L CB -0.365 41.505 42.059 -0.316 0.000 0.896 333 L HN 0.262 nan 8.230 nan 0.000 0.433 334 K N 0.481 120.878 120.400 -0.005 0.000 2.057 334 K HA -0.157 4.167 4.320 0.006 0.000 0.207 334 K C 1.982 178.607 176.600 0.042 0.000 1.049 334 K CA 1.328 57.620 56.287 0.009 0.000 0.931 334 K CB -0.081 32.398 32.500 -0.035 0.000 0.714 334 K HN 0.268 nan 8.250 nan 0.000 0.440 335 A N 0.369 123.214 122.820 0.041 0.000 2.216 335 A HA -0.045 4.278 4.320 0.006 0.000 0.214 335 A C 1.667 179.266 177.584 0.025 0.000 1.160 335 A CA 0.934 52.991 52.037 0.033 0.000 0.725 335 A CB -0.327 18.693 19.000 0.035 0.000 0.784 335 A HN 0.343 nan 8.150 nan 0.000 0.472 336 M N -1.796 117.829 119.600 0.041 0.000 2.441 336 M HA 0.208 4.692 4.480 0.006 0.000 0.244 336 M C 1.198 177.415 176.300 -0.139 0.000 1.122 336 M CA 0.815 56.107 55.300 -0.013 0.000 1.041 336 M CB 0.524 33.168 32.600 0.073 0.000 1.438 336 M HN 0.572 nan 8.290 nan 0.000 0.484 337 G N 1.047 109.798 108.800 -0.082 0.000 2.140 337 G HA2 -0.220 3.744 3.960 0.006 0.000 0.211 337 G HA3 -0.220 3.744 3.960 0.006 0.000 0.211 337 G C -0.308 174.498 174.900 -0.158 0.000 1.013 337 G CA -0.611 44.420 45.100 -0.114 0.000 0.705 337 G HN 0.298 nan 8.290 nan 0.000 0.508 338 F N 0.361 120.307 119.950 -0.007 0.000 2.399 338 F HA 0.531 5.061 4.527 0.006 0.000 0.342 338 F C 1.257 177.049 175.800 -0.014 0.000 1.106 338 F CA -0.661 57.338 58.000 -0.002 0.000 1.196 338 F CB 0.916 39.902 39.000 -0.022 0.000 1.163 338 F HN 0.063 nan 8.300 nan 0.000 0.547 339 R N 4.676 125.313 120.500 0.228 0.000 2.220 339 R HA 0.376 4.720 4.340 0.006 0.000 0.340 339 R C -1.058 175.305 176.300 0.105 0.000 1.076 339 R CA -0.205 55.974 56.100 0.131 0.000 0.920 339 R CB -0.079 30.288 30.300 0.112 0.000 1.062 339 R HN 0.674 nan 8.270 nan 0.000 0.469 340 L N 2.544 123.797 121.223 0.050 0.000 2.387 340 L HA 0.365 4.708 4.340 0.006 0.000 0.266 340 L C 1.766 178.673 176.870 0.061 0.000 1.059 340 L CA -0.589 54.255 54.840 0.006 0.000 0.801 340 L CB 1.264 43.244 42.059 -0.132 0.000 1.223 340 L HN 0.781 nan 8.230 nan 0.000 0.456 341 G N -0.159 108.688 108.800 0.078 0.000 2.471 341 G HA2 -0.051 3.912 3.960 0.006 0.000 0.219 341 G HA3 -0.051 3.912 3.960 0.006 0.000 0.219 341 G C 0.509 175.492 174.900 0.139 0.000 1.125 341 G CA 0.873 46.033 45.100 0.100 0.000 0.775 341 G HN 0.649 nan 8.290 nan 0.000 0.548 342 T N -3.684 110.988 114.554 0.197 0.000 2.933 342 T HA 0.503 4.856 4.350 0.006 0.000 0.305 342 T C 0.300 175.174 174.700 0.290 0.000 1.092 342 T CA -0.711 61.525 62.100 0.226 0.000 1.008 342 T CB 2.559 71.564 68.868 0.228 0.000 1.102 342 T HN -0.127 nan 8.240 nan 0.000 0.469 343 E N 1.616 121.938 120.200 0.204 0.000 2.107 343 E HA 0.025 4.379 4.350 0.006 0.000 0.191 343 E C 1.219 177.977 176.600 0.264 0.000 0.982 343 E CA 1.361 57.887 56.400 0.211 0.000 0.809 343 E CB -0.082 29.695 29.700 0.127 0.000 0.756 343 E HN 0.905 nan 8.360 nan 0.000 0.459 344 T N -1.876 112.743 114.554 0.108 0.000 2.895 344 T HA 0.261 4.614 4.350 0.006 0.000 0.283 344 T C 0.236 174.704 174.700 -0.386 0.000 1.014 344 T CA -0.898 61.166 62.100 -0.060 0.000 1.037 344 T CB 1.838 70.700 68.868 -0.010 0.000 1.006 344 T HN 0.058 nan 8.240 nan 0.000 0.468 345 C N 3.298 122.232 119.300 -0.611 0.000 2.667 345 C HA 0.225 4.688 4.460 0.006 0.000 0.385 345 C C 0.785 175.777 174.990 0.003 0.000 1.299 345 C CA -0.076 58.638 59.018 -0.507 0.000 1.554 345 C CB -2.188 25.405 27.740 -0.245 0.000 2.275 345 C HN 0.902 nan 8.230 nan 0.000 0.588 346 D N 1.820 122.279 120.400 0.097 0.000 2.388 346 D HA 0.133 4.777 4.640 0.006 0.000 0.208 346 D C 0.942 177.571 176.300 0.548 0.000 1.035 346 D CA 0.888 55.055 54.000 0.279 0.000 0.875 346 D CB 0.498 41.411 40.800 0.187 0.000 0.984 346 D HN 0.735 nan 8.370 nan 0.000 0.508 347 S N -1.402 114.525 115.700 0.378 0.000 2.727 347 S HA 0.634 5.107 4.470 0.006 0.000 0.278 347 S C 0.481 175.049 174.600 -0.055 0.000 1.186 347 S CA -0.248 58.136 58.200 0.307 0.000 0.836 347 S CB 1.305 64.699 63.200 0.324 0.000 1.186 347 S HN -0.115 nan 8.310 nan 0.000 0.499 348 A N -0.168 122.576 122.820 -0.127 0.000 2.208 348 A HA 0.431 4.754 4.320 0.006 0.000 0.209 348 A C 0.588 178.234 177.584 0.104 0.000 1.161 348 A CA 0.140 52.069 52.037 -0.179 0.000 0.782 348 A CB -0.824 17.943 19.000 -0.389 0.000 0.816 348 A HN 0.661 nan 8.150 nan 0.000 0.477 349 I N 1.035 121.700 120.570 0.158 0.000 2.342 349 I HA 0.253 4.426 4.170 0.006 0.000 0.291 349 I C -0.921 175.281 176.117 0.142 0.000 1.010 349 I CA -0.423 60.988 61.300 0.185 0.000 1.308 349 I CB 1.734 39.834 38.000 0.167 0.000 1.400 349 I HN -0.156 nan 8.210 nan 0.000 0.488 350 V N 6.307 126.288 119.914 0.113 0.000 2.350 350 V HA 0.561 4.685 4.120 0.006 0.000 0.285 350 V C 0.237 176.348 176.094 0.028 0.000 1.014 350 V CA -0.564 61.787 62.300 0.085 0.000 0.831 350 V CB 1.334 33.170 31.823 0.021 0.000 1.000 350 V HN 0.821 nan 8.190 nan 0.000 0.433 351 A N 5.073 127.919 122.820 0.043 0.000 2.271 351 A HA 0.773 5.097 4.320 0.006 0.000 0.317 351 A C -0.441 177.142 177.584 -0.002 0.000 1.245 351 A CA -0.481 51.576 52.037 0.032 0.000 0.857 351 A CB 1.116 20.149 19.000 0.056 0.000 1.175 351 A HN 0.625 nan 8.150 nan 0.000 0.512 352 V N 4.617 124.524 119.914 -0.012 0.000 2.432 352 V HA 0.217 4.340 4.120 0.006 0.000 0.271 352 V C 0.316 176.461 176.094 0.085 0.000 1.046 352 V CA 0.188 62.486 62.300 -0.004 0.000 0.945 352 V CB 0.854 32.631 31.823 -0.077 0.000 0.992 352 V HN 0.919 nan 8.190 nan 0.000 0.471 353 M N 6.683 126.347 119.600 0.107 0.000 2.144 353 M HA 0.547 5.031 4.480 0.006 0.000 0.356 353 M C -0.870 175.533 176.300 0.171 0.000 1.217 353 M CA -0.044 55.329 55.300 0.121 0.000 1.087 353 M CB 1.004 33.658 32.600 0.091 0.000 1.609 353 M HN 0.424 nan 8.290 nan 0.000 0.467 354 L N 2.015 123.358 121.223 0.200 0.000 2.333 354 L HA 0.442 4.786 4.340 0.006 0.000 0.263 354 L C 0.575 177.623 176.870 0.297 0.000 1.014 354 L CA -0.500 54.474 54.840 0.224 0.000 0.820 354 L CB 2.009 44.195 42.059 0.213 0.000 1.352 354 L HN 0.680 nan 8.230 nan 0.000 0.421 355 E N -0.257 120.095 120.200 0.253 0.000 2.498 355 E HA 0.080 4.434 4.350 0.006 0.000 0.203 355 E C -0.768 176.033 176.600 0.336 0.000 1.013 355 E CA 0.112 56.690 56.400 0.297 0.000 0.927 355 E CB 0.805 30.603 29.700 0.162 0.000 1.012 355 E HN 0.400 nan 8.360 nan 0.000 0.482 356 D N 0.734 121.194 120.400 0.100 0.000 2.788 356 D HA 0.030 4.673 4.640 0.006 0.000 0.247 356 D C 0.400 176.232 176.300 -0.779 0.000 1.236 356 D CA -0.235 53.630 54.000 -0.225 0.000 0.898 356 D CB 1.795 42.542 40.800 -0.089 0.000 1.401 356 D HN -0.143 nan 8.370 nan 0.000 0.549 357 Q N 2.714 121.692 119.800 -1.370 0.000 2.061 357 Q HA -0.200 4.143 4.340 0.006 0.000 0.204 357 Q C 1.362 177.073 176.000 -0.482 0.000 0.984 357 Q CA 1.565 56.573 55.803 -1.325 0.000 0.846 357 Q CB 0.257 28.512 28.738 -0.804 0.000 0.902 357 Q HN 0.674 nan 8.270 nan 0.000 0.421 358 E N 0.052 120.075 120.200 -0.295 0.000 2.031 358 E HA -0.287 4.066 4.350 0.006 0.000 0.193 358 E C 2.081 178.631 176.600 -0.083 0.000 0.994 358 E CA 1.472 57.794 56.400 -0.130 0.000 0.800 358 E CB -0.112 29.533 29.700 -0.091 0.000 0.752 358 E HN 0.433 nan 8.360 nan 0.000 0.447 359 Q N 0.078 119.821 119.800 -0.094 0.000 2.061 359 Q HA -0.226 4.117 4.340 0.006 0.000 0.204 359 Q C 2.059 178.066 176.000 0.011 0.000 0.984 359 Q CA 1.804 57.590 55.803 -0.028 0.000 0.846 359 Q CB -0.242 28.487 28.738 -0.015 0.000 0.902 359 Q HN 0.328 nan 8.270 nan 0.000 0.421 360 A N 0.815 123.617 122.820 -0.030 0.000 1.883 360 A HA -0.163 4.160 4.320 0.006 0.000 0.217 360 A C 2.326 179.997 177.584 0.145 0.000 1.186 360 A CA 1.912 53.984 52.037 0.057 0.000 0.624 360 A CB -1.164 17.847 19.000 0.018 0.000 0.822 360 A HN 0.599 nan 8.150 nan 0.000 0.444 361 A N -0.653 122.235 122.820 0.112 0.000 1.908 361 A HA -0.162 4.162 4.320 0.006 0.000 0.218 361 A C 2.290 180.001 177.584 0.211 0.000 1.181 361 A CA 1.968 54.145 52.037 0.233 0.000 0.627 361 A CB -0.551 18.541 19.000 0.154 0.000 0.818 361 A HN 0.548 nan 8.150 nan 0.000 0.445 362 M N -1.755 117.913 119.600 0.114 0.000 2.132 362 M HA -0.081 4.402 4.480 0.006 0.000 0.263 362 M C 2.475 178.835 176.300 0.100 0.000 1.065 362 M CA 1.955 57.305 55.300 0.084 0.000 1.122 362 M CB -0.311 32.312 32.600 0.039 0.000 1.365 362 M HN 0.604 nan 8.290 nan 0.000 0.411 363 M N -0.694 118.974 119.600 0.114 0.000 2.132 363 M HA -0.228 4.256 4.480 0.006 0.000 0.263 363 M C 2.032 178.380 176.300 0.081 0.000 1.065 363 M CA 1.872 57.219 55.300 0.078 0.000 1.122 363 M CB -0.252 32.403 32.600 0.092 0.000 1.365 363 M HN 0.404 nan 8.290 nan 0.000 0.411 364 W N 1.153 122.459 121.300 0.010 0.000 2.318 364 W HA -0.315 4.348 4.660 0.005 0.000 0.313 364 W C 2.409 178.927 176.519 -0.001 0.000 1.221 364 W CA 2.346 59.712 57.345 0.036 0.000 1.266 364 W CB -0.511 29.076 29.460 0.212 0.000 1.150 364 W HN 0.327 nan 8.180 nan 0.000 0.496 365 Q N 0.826 120.797 119.800 0.284 0.000 2.077 365 Q HA -0.206 4.137 4.340 0.006 0.000 0.206 365 Q C 2.243 178.176 176.000 -0.111 0.000 0.989 365 Q CA 2.976 58.819 55.803 0.067 0.000 0.853 365 Q CB -1.167 27.631 28.738 0.099 0.000 0.907 365 Q HN 0.308 nan 8.270 nan 0.000 0.418 366 A N 0.120 122.896 122.820 -0.073 0.000 1.883 366 A HA -0.176 4.147 4.320 0.006 0.000 0.217 366 A C 2.233 179.710 177.584 -0.178 0.000 1.186 366 A CA 1.648 53.624 52.037 -0.102 0.000 0.624 366 A CB -0.972 17.991 19.000 -0.063 0.000 0.822 366 A HN 0.465 nan 8.150 nan 0.000 0.444 367 L N -1.273 119.797 121.223 -0.256 0.000 2.042 367 L HA -0.208 4.135 4.340 0.006 0.000 0.210 367 L C 2.606 179.267 176.870 -0.349 0.000 1.076 367 L CA 1.414 56.045 54.840 -0.348 0.000 0.749 367 L CB -0.491 41.274 42.059 -0.490 0.000 0.893 367 L HN 0.485 nan 8.230 nan 0.000 0.432 368 L N -0.198 120.741 121.223 -0.472 0.000 2.017 368 L HA -0.229 4.114 4.340 0.006 0.000 0.208 368 L C 2.061 178.777 176.870 -0.257 0.000 1.073 368 L CA 1.880 56.449 54.840 -0.452 0.000 0.745 368 L CB -0.616 41.013 42.059 -0.717 0.000 0.894 368 L HN 0.201 nan 8.230 nan 0.000 0.432 369 D N -0.391 119.883 120.400 -0.210 0.000 2.144 369 D HA -0.130 4.513 4.640 0.006 0.000 0.199 369 D C 2.071 178.305 176.300 -0.110 0.000 0.984 369 D CA 1.417 55.338 54.000 -0.132 0.000 0.834 369 D CB -0.507 40.232 40.800 -0.102 0.000 0.955 369 D HN 0.515 nan 8.370 nan 0.000 0.465 370 G N -0.599 108.127 108.800 -0.124 0.000 2.559 370 G HA2 0.136 4.099 3.960 0.006 0.000 0.216 370 G HA3 0.136 4.099 3.960 0.006 0.000 0.216 370 G C 1.095 175.943 174.900 -0.087 0.000 1.126 370 G CA 0.748 45.789 45.100 -0.097 0.000 0.778 370 G HN 0.520 nan 8.290 nan 0.000 0.543 371 G N -1.608 107.130 108.800 -0.103 0.000 2.181 371 G HA2 0.020 3.983 3.960 0.006 0.000 0.152 371 G HA3 0.020 3.983 3.960 0.006 0.000 0.152 371 G C -0.389 174.470 174.900 -0.067 0.000 1.026 371 G CA 0.032 45.087 45.100 -0.075 0.000 0.699 371 G HN 0.909 nan 8.290 nan 0.000 0.497 372 L N 0.370 121.527 121.223 -0.111 0.000 2.436 372 L HA 0.847 5.191 4.340 0.006 0.000 0.268 372 L C -1.100 175.703 176.870 -0.112 0.000 0.974 372 L CA -2.045 52.740 54.840 -0.092 0.000 0.826 372 L CB 1.653 43.634 42.059 -0.129 0.000 1.291 372 L HN 0.339 nan 8.230 nan 0.000 0.406 373 Y N 6.067 126.279 120.300 -0.146 0.000 2.334 373 Y HA 0.709 5.262 4.550 0.005 0.000 0.336 373 Y C -0.914 174.972 175.900 -0.022 0.000 0.960 373 Y CA -0.712 57.304 58.100 -0.140 0.000 1.164 373 Y CB 1.225 39.651 38.460 -0.057 0.000 1.155 373 Y HN 0.547 nan 8.280 nan 0.000 0.478 374 V N 2.667 122.268 119.914 -0.522 0.000 3.155 374 V HA 0.636 4.759 4.120 0.006 0.000 0.313 374 V C -0.746 175.205 176.094 -0.238 0.000 1.162 374 V CA -1.302 60.765 62.300 -0.388 0.000 1.048 374 V CB 1.933 33.727 31.823 -0.048 0.000 1.092 374 V HN 0.758 nan 8.190 nan 0.000 0.447 375 N N 1.505 120.135 118.700 -0.117 0.000 2.529 375 N HA 0.525 5.269 4.740 0.006 0.000 0.278 375 N C -0.637 174.921 175.510 0.080 0.000 1.146 375 N CA -0.203 52.847 53.050 0.001 0.000 0.980 375 N CB 1.343 39.810 38.487 -0.033 0.000 1.124 375 N HN 0.903 nan 8.380 nan 0.000 0.458 376 M N 2.031 121.584 119.600 -0.078 0.000 2.268 376 M HA 0.567 5.051 4.480 0.006 0.000 0.344 376 M C -1.150 175.008 176.300 -0.237 0.000 1.106 376 M CA -0.509 54.639 55.300 -0.254 0.000 1.010 376 M CB 1.190 33.300 32.600 -0.816 0.000 1.649 376 M HN 0.518 nan 8.290 nan 0.000 0.443 377 A N 5.748 128.488 122.820 -0.133 0.000 2.355 377 A HA 0.970 5.293 4.320 0.006 0.000 0.317 377 A C -1.154 176.376 177.584 -0.089 0.000 1.094 377 A CA -0.871 51.095 52.037 -0.118 0.000 0.764 377 A CB 0.999 19.957 19.000 -0.069 0.000 1.230 377 A HN 0.924 nan 8.150 nan 0.000 0.448 378 R N 2.120 122.549 120.500 -0.118 0.000 2.698 378 R HA 0.631 4.975 4.340 0.006 0.000 0.275 378 R C -3.112 173.102 176.300 -0.143 0.000 1.001 378 R CA -2.167 53.885 56.100 -0.079 0.000 0.896 378 R CB 1.557 31.871 30.300 0.023 0.000 1.218 378 R HN 0.416 nan 8.270 nan 0.000 0.462 379 P HA -0.006 nan 4.420 nan 0.000 0.260 379 P C -1.932 175.293 177.300 -0.126 0.000 1.185 379 P CA -0.635 62.356 63.100 -0.182 0.000 0.763 379 P CB 0.540 32.111 31.700 -0.215 0.000 0.776 380 P HA 0.011 nan 4.420 nan 0.000 0.227 380 P C 1.236 178.417 177.300 -0.199 0.000 1.161 380 P CA 0.835 63.837 63.100 -0.162 0.000 0.788 380 P CB -0.050 31.545 31.700 -0.176 0.000 0.822 381 A N -0.346 122.355 122.820 -0.197 0.000 2.123 381 A HA 0.130 4.453 4.320 0.006 0.000 0.214 381 A C 1.155 178.620 177.584 -0.197 0.000 1.152 381 A CA 1.104 53.017 52.037 -0.207 0.000 0.728 381 A CB -0.975 17.914 19.000 -0.184 0.000 0.814 381 A HN 0.357 nan 8.150 nan 0.000 0.464 382 T N -2.857 111.575 114.554 -0.202 0.000 2.930 382 T HA 0.607 4.960 4.350 0.006 0.000 0.290 382 T C -3.285 171.279 174.700 -0.226 0.000 1.052 382 T CA -2.440 59.530 62.100 -0.217 0.000 1.017 382 T CB 1.773 70.502 68.868 -0.232 0.000 1.137 382 T HN -0.032 nan 8.240 nan 0.000 0.511 383 P HA 0.298 nan 4.420 nan 0.000 0.268 383 P C -0.016 177.136 177.300 -0.246 0.000 1.204 383 P CA -0.202 62.781 63.100 -0.196 0.000 0.768 383 P CB -0.006 31.596 31.700 -0.164 0.000 0.842 384 A N 3.017 125.716 122.820 -0.202 0.000 2.587 384 A HA 0.348 4.672 4.320 0.006 0.000 0.233 384 A C 1.594 179.020 177.584 -0.265 0.000 1.049 384 A CA 0.859 52.763 52.037 -0.222 0.000 0.754 384 A CB -1.380 17.552 19.000 -0.114 0.000 0.977 384 A HN 0.932 nan 8.150 nan 0.000 0.509 385 G N 1.471 110.034 108.800 -0.395 0.000 2.162 385 G HA2 -0.192 3.772 3.960 0.006 0.000 0.260 385 G HA3 -0.192 3.772 3.960 0.006 0.000 0.260 385 G C 0.321 174.935 174.900 -0.475 0.000 0.976 385 G CA 0.696 45.626 45.100 -0.283 0.000 0.655 385 G HN 1.399 nan 8.290 nan 0.000 0.533 386 T N 0.931 115.029 114.554 -0.760 0.000 2.772 386 T HA 0.629 4.982 4.350 0.006 0.000 0.288 386 T C -0.770 173.469 174.700 -0.767 0.000 0.994 386 T CA -0.218 61.566 62.100 -0.527 0.000 0.951 386 T CB 0.742 69.439 68.868 -0.285 0.000 0.933 386 T HN 0.254 nan 8.240 nan 0.000 0.447 387 F N 3.021 122.963 119.950 -0.013 0.000 2.493 387 F HA 0.604 5.135 4.527 0.006 0.000 0.329 387 F C -0.190 175.610 175.800 0.000 0.000 1.126 387 F CA -1.199 56.788 58.000 -0.020 0.000 0.937 387 F CB 1.261 40.257 39.000 -0.007 0.000 1.146 387 F HN 0.206 nan 8.300 nan 0.000 0.442 388 L N 4.258 125.554 121.223 0.123 0.000 2.346 388 L HA 0.588 4.931 4.340 0.006 0.000 0.274 388 L C -0.858 176.072 176.870 0.100 0.000 1.007 388 L CA -0.866 54.027 54.840 0.088 0.000 0.818 388 L CB 2.243 44.322 42.059 0.032 0.000 1.284 388 L HN 0.534 nan 8.230 nan 0.000 0.424 389 L N 3.744 125.043 121.223 0.126 0.000 2.280 389 L HA 0.493 4.836 4.340 0.006 0.000 0.287 389 L C -0.240 176.705 176.870 0.125 0.000 1.023 389 L CA -0.384 54.552 54.840 0.159 0.000 0.819 389 L CB 1.115 43.304 42.059 0.216 0.000 1.212 389 L HN 0.539 nan 8.230 nan 0.000 0.420 390 R N 2.635 123.197 120.500 0.103 0.000 2.310 390 R HA 0.445 4.788 4.340 0.006 0.000 0.324 390 R C -1.095 175.251 176.300 0.075 0.000 0.955 390 R CA -0.588 55.563 56.100 0.085 0.000 0.830 390 R CB 1.411 31.765 30.300 0.091 0.000 1.154 390 R HN 0.557 nan 8.270 nan 0.000 0.458 391 C N 2.190 121.531 119.300 0.068 0.000 2.388 391 C HA 0.448 4.912 4.460 0.006 0.000 0.362 391 C C 0.543 175.596 174.990 0.106 0.000 1.266 391 C CA -0.734 58.315 59.018 0.051 0.000 2.028 391 C CB 0.672 28.402 27.740 -0.016 0.000 2.440 391 C HN 0.814 nan 8.230 nan 0.000 0.547 392 S N 2.836 118.610 115.700 0.124 0.000 2.707 392 S HA 0.624 5.097 4.470 0.006 0.000 0.312 392 S C -0.754 173.973 174.600 0.211 0.000 1.116 392 S CA -0.536 57.806 58.200 0.237 0.000 1.078 392 S CB 0.412 63.796 63.200 0.306 0.000 0.997 392 S HN 0.452 nan 8.310 nan 0.000 0.477 393 I N 2.192 122.889 120.570 0.213 0.000 2.696 393 I HA 0.280 4.453 4.170 0.006 0.000 0.284 393 I C 0.420 176.681 176.117 0.240 0.000 1.129 393 I CA -0.169 61.242 61.300 0.185 0.000 1.410 393 I CB 0.883 38.906 38.000 0.038 0.000 1.399 393 I HN 0.933 nan 8.210 nan 0.000 0.579 394 C N 5.042 124.543 119.300 0.335 0.000 2.455 394 C HA 0.704 5.167 4.460 0.006 0.000 0.320 394 C C 1.505 176.518 174.990 0.039 0.000 1.226 394 C CA -0.427 58.639 59.018 0.079 0.000 1.569 394 C CB 0.713 28.315 27.740 -0.229 0.000 2.200 394 C HN 0.935 nan 8.230 nan 0.000 0.491 395 A N 2.566 125.373 122.820 -0.022 0.000 2.125 395 A HA -0.039 4.284 4.320 0.006 0.000 0.219 395 A C 1.690 179.271 177.584 -0.005 0.000 1.156 395 A CA 1.542 53.566 52.037 -0.022 0.000 0.671 395 A CB -0.208 18.778 19.000 -0.024 0.000 0.794 395 A HN 0.901 nan 8.150 nan 0.000 0.459 396 E N -0.446 119.725 120.200 -0.048 0.000 2.474 396 E HA 0.064 4.417 4.350 0.006 0.000 0.195 396 E C -0.504 176.054 176.600 -0.071 0.000 1.039 396 E CA -0.068 56.296 56.400 -0.061 0.000 0.881 396 E CB -0.247 29.405 29.700 -0.081 0.000 0.970 396 E HN 0.787 nan 8.360 nan 0.000 0.486 397 H N 1.143 120.214 119.070 0.001 0.000 2.929 397 H HA 0.034 4.594 4.556 0.006 0.000 0.317 397 H C 0.715 176.045 175.328 0.004 0.000 1.031 397 H CA 0.382 56.430 56.048 0.001 0.000 1.466 397 H CB 0.586 30.349 29.762 0.002 0.000 1.482 397 H HN -0.062 nan 8.280 nan 0.000 0.561 398 T N 1.392 116.028 114.554 0.137 0.000 2.899 398 T HA 0.072 4.425 4.350 0.006 0.000 0.295 398 T C -1.662 173.079 174.700 0.069 0.000 1.033 398 T CA -1.919 60.229 62.100 0.079 0.000 1.084 398 T CB 1.317 70.216 68.868 0.052 0.000 0.979 398 T HN 0.336 nan 8.240 nan 0.000 0.532 399 P HA -0.061 nan 4.420 nan 0.000 0.217 399 P C 1.595 178.912 177.300 0.028 0.000 1.148 399 P CA 1.363 64.485 63.100 0.036 0.000 0.828 399 P CB -0.256 31.464 31.700 0.033 0.000 0.783 400 A N -0.344 122.495 122.820 0.030 0.000 1.877 400 A HA -0.262 4.061 4.320 0.006 0.000 0.216 400 A C 2.280 179.879 177.584 0.025 0.000 1.186 400 A CA 1.600 53.653 52.037 0.026 0.000 0.620 400 A CB -1.314 17.701 19.000 0.024 0.000 0.822 400 A HN 0.174 nan 8.150 nan 0.000 0.443 401 Q N -0.630 119.192 119.800 0.036 0.000 2.061 401 Q HA -0.149 4.194 4.340 0.006 0.000 0.204 401 Q C 2.028 178.023 176.000 -0.009 0.000 0.984 401 Q CA 1.429 57.254 55.803 0.036 0.000 0.846 401 Q CB -0.300 28.498 28.738 0.100 0.000 0.902 401 Q HN 0.614 nan 8.270 nan 0.000 0.421 402 I N 0.908 121.463 120.570 -0.025 0.000 2.264 402 I HA -0.264 3.909 4.170 0.006 0.000 0.248 402 I C 2.267 178.373 176.117 -0.018 0.000 1.111 402 I CA 1.383 62.650 61.300 -0.055 0.000 1.382 402 I CB -1.161 36.813 38.000 -0.043 0.000 1.060 402 I HN 0.309 nan 8.210 nan 0.000 0.418 403 Q N 0.300 120.102 119.800 0.003 0.000 2.084 403 Q HA -0.141 4.202 4.340 0.006 0.000 0.202 403 Q C 2.297 178.312 176.000 0.024 0.000 0.978 403 Q CA 1.846 57.658 55.803 0.016 0.000 0.844 403 Q CB -0.806 27.944 28.738 0.019 0.000 0.898 403 Q HN 0.459 nan 8.270 nan 0.000 0.426 404 T N 1.050 115.617 114.554 0.021 0.000 2.746 404 T HA -0.092 4.261 4.350 0.006 0.000 0.267 404 T C 2.082 176.806 174.700 0.040 0.000 1.039 404 T CA 1.244 63.360 62.100 0.025 0.000 1.142 404 T CB -0.233 68.647 68.868 0.019 0.000 0.866 404 T HN 0.030 nan 8.240 nan 0.000 0.444 405 V N 1.537 121.473 119.914 0.037 0.000 2.287 405 V HA -0.163 3.960 4.120 0.006 0.000 0.248 405 V C 2.492 178.690 176.094 0.173 0.000 1.053 405 V CA 1.594 63.949 62.300 0.091 0.000 1.027 405 V CB -0.688 31.154 31.823 0.032 0.000 0.646 405 V HN 0.442 nan 8.190 nan 0.000 0.447 406 L N 0.233 121.509 121.223 0.089 0.000 2.012 406 L HA -0.136 4.207 4.340 0.006 0.000 0.210 406 L C 2.681 179.639 176.870 0.147 0.000 1.073 406 L CA 1.902 56.801 54.840 0.099 0.000 0.748 406 L CB -1.261 40.824 42.059 0.044 0.000 0.891 406 L HN 0.481 nan 8.230 nan 0.000 0.431 407 G N -0.470 108.389 108.800 0.099 0.000 2.440 407 G HA2 -0.288 3.676 3.960 0.006 0.000 0.218 407 G HA3 -0.288 3.676 3.960 0.006 0.000 0.218 407 G C 1.624 176.580 174.900 0.093 0.000 1.154 407 G CA 0.898 46.049 45.100 0.084 0.000 0.767 407 G HN 0.205 nan 8.290 nan 0.000 0.552 408 M N -0.747 118.905 119.600 0.087 0.000 2.099 408 M HA 0.100 4.583 4.480 0.006 0.000 0.262 408 M C 2.372 178.695 176.300 0.038 0.000 1.067 408 M CA 1.136 56.455 55.300 0.031 0.000 1.124 408 M CB -0.358 32.228 32.600 -0.022 0.000 1.353 408 M HN 0.208 nan 8.290 nan 0.000 0.410 409 F N 0.667 120.624 119.950 0.011 0.000 2.161 409 F HA -0.293 4.237 4.527 0.006 0.000 0.300 409 F C 2.741 178.675 175.800 0.223 0.000 1.089 409 F CA 1.963 59.989 58.000 0.044 0.000 1.282 409 F CB -0.434 38.518 39.000 -0.080 0.000 1.010 409 F HN 0.249 nan 8.300 nan 0.000 0.485 410 Q N 0.086 120.104 119.800 0.363 0.000 1.967 410 Q HA -0.212 4.131 4.340 0.006 0.000 0.202 410 Q C 2.440 178.534 176.000 0.156 0.000 0.985 410 Q CA 1.789 57.745 55.803 0.256 0.000 0.839 410 Q CB -0.411 28.424 28.738 0.161 0.000 0.906 410 Q HN 0.349 nan 8.270 nan 0.000 0.423 411 A N 0.900 123.780 122.820 0.100 0.000 1.869 411 A HA -0.279 4.044 4.320 0.006 0.000 0.218 411 A C 2.324 179.932 177.584 0.042 0.000 1.203 411 A CA 2.448 54.514 52.037 0.050 0.000 0.638 411 A CB -1.474 17.539 19.000 0.023 0.000 0.831 411 A HN 0.623 nan 8.150 nan 0.000 0.450 412 A N -0.860 121.976 122.820 0.028 0.000 1.865 412 A HA 0.101 4.425 4.320 0.006 0.000 0.217 412 A C 2.528 180.154 177.584 0.070 0.000 1.191 412 A CA 2.192 54.231 52.037 0.004 0.000 0.623 412 A CB -1.588 17.356 19.000 -0.094 0.000 0.826 412 A HN 0.922 nan 8.150 nan 0.000 0.444 413 G N -0.659 108.249 108.800 0.180 0.000 2.440 413 G HA2 -0.248 3.715 3.960 0.006 0.000 0.218 413 G HA3 -0.248 3.715 3.960 0.006 0.000 0.218 413 G C 1.735 176.686 174.900 0.085 0.000 1.154 413 G CA 0.909 46.154 45.100 0.241 0.000 0.767 413 G HN 0.446 nan 8.290 nan 0.000 0.552 414 R N 0.731 121.264 120.500 0.054 0.000 2.082 414 R HA -0.054 4.289 4.340 0.006 0.000 0.234 414 R C 3.063 179.372 176.300 0.016 0.000 1.136 414 R CA 1.420 57.528 56.100 0.013 0.000 0.935 414 R CB -1.223 29.085 30.300 0.013 0.000 0.842 414 R HN 0.329 nan 8.270 nan 0.000 0.430 415 A N 0.796 123.628 122.820 0.021 0.000 1.927 415 A HA -0.160 4.164 4.320 0.006 0.000 0.220 415 A C 2.477 180.069 177.584 0.015 0.000 1.185 415 A CA 2.099 54.144 52.037 0.012 0.000 0.639 415 A CB -0.597 18.407 19.000 0.007 0.000 0.820 415 A HN 0.168 nan 8.150 nan 0.000 0.451 416 V N -1.792 118.138 119.914 0.027 0.000 2.649 416 V HA 0.276 4.399 4.120 0.006 0.000 0.248 416 V C 1.883 177.993 176.094 0.026 0.000 1.054 416 V CA 1.425 63.743 62.300 0.030 0.000 1.073 416 V CB -0.639 31.213 31.823 0.049 0.000 0.699 416 V HN 1.250 nan 8.190 nan 0.000 0.463 417 G N -0.691 108.124 108.800 0.024 0.000 2.148 417 G HA2 -0.191 3.772 3.960 0.006 0.000 0.157 417 G HA3 -0.191 3.772 3.960 0.006 0.000 0.157 417 G C 0.504 175.410 174.900 0.010 0.000 1.012 417 G CA 0.174 45.280 45.100 0.011 0.000 0.677 417 G HN 0.235 nan 8.290 nan 0.000 0.506 418 V N 0.570 120.500 119.914 0.027 0.000 2.871 418 V HA 0.312 4.435 4.120 0.006 0.000 0.256 418 V C 1.454 177.488 176.094 -0.100 0.000 1.082 418 V CA 2.018 64.335 62.300 0.029 0.000 1.105 418 V CB -0.611 31.312 31.823 0.167 0.000 0.713 418 V HN 0.774 nan 8.190 nan 0.000 0.473 419 I N 0.000 120.484 120.570 -0.143 0.000 2.984 419 I HA 0.000 4.173 4.170 0.006 0.000 0.288 419 I CA 0.000 61.171 61.300 -0.214 0.000 1.566 419 I CB 0.000 37.742 38.000 -0.429 0.000 1.214 419 I HN 0.000 nan 8.210 nan 0.000 0.494