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 2vhx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL AHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 1.190 121.703 120.500 0.022 0.000 2.202 2 R HA 0.677 5.019 4.340 0.004 0.000 0.334 2 R C -1.242 175.034 176.300 -0.040 0.000 1.036 2 R CA -0.640 55.461 56.100 0.000 0.000 0.878 2 R CB 1.528 31.827 30.300 -0.001 0.000 1.067 2 R HN 0.482 nan 8.270 nan 0.000 0.457 3 V N 2.715 122.596 119.914 -0.055 0.000 2.370 3 V HA 0.536 4.658 4.120 0.004 0.000 0.279 3 V C 0.563 176.596 176.094 -0.101 0.000 1.029 3 V CA -0.651 61.598 62.300 -0.086 0.000 0.870 3 V CB 1.687 33.455 31.823 -0.091 0.000 0.984 3 V HN 0.924 nan 8.190 nan 0.000 0.451 4 G N 4.440 113.158 108.800 -0.137 0.000 2.461 4 G HA2 0.747 4.710 3.960 0.004 0.000 0.323 4 G HA3 0.747 4.710 3.960 0.004 0.000 0.323 4 G C -1.296 173.467 174.900 -0.229 0.000 1.229 4 G CA -0.478 44.515 45.100 -0.179 0.000 0.941 4 G HN 0.543 nan 8.290 nan 0.000 0.477 5 I N 3.856 124.290 120.570 -0.225 0.000 2.476 5 I HA 0.341 4.513 4.170 0.004 0.000 0.281 5 I C -2.170 173.832 176.117 -0.192 0.000 1.040 5 I CA -1.955 59.213 61.300 -0.220 0.000 1.094 5 I CB 2.656 40.525 38.000 -0.218 0.000 1.219 5 I HN 0.274 nan 8.210 nan 0.000 0.450 6 P HA 0.292 nan 4.420 nan 0.000 0.280 6 P C -0.427 176.872 177.300 -0.002 0.000 1.272 6 P CA -0.422 62.637 63.100 -0.069 0.000 0.819 6 P CB 0.682 32.369 31.700 -0.023 0.000 1.122 7 T N 1.439 116.022 114.554 0.047 0.000 2.919 7 T HA 0.100 4.452 4.350 0.004 0.000 0.302 7 T C 0.417 175.161 174.700 0.073 0.000 1.031 7 T CA -0.149 61.987 62.100 0.059 0.000 1.127 7 T CB -0.007 68.899 68.868 0.063 0.000 0.952 7 T HN 0.312 nan 8.240 nan 0.000 0.540 8 E N 1.911 122.147 120.200 0.060 0.000 2.383 8 E HA 0.136 4.488 4.350 0.004 0.000 0.264 8 E C 1.083 177.701 176.600 0.030 0.000 1.050 8 E CA 0.105 56.540 56.400 0.059 0.000 0.896 8 E CB 0.997 30.728 29.700 0.052 0.000 0.982 8 E HN 0.851 nan 8.360 nan 0.000 0.424 9 T N -1.464 113.110 114.554 0.034 0.000 3.004 9 T HA 0.173 4.526 4.350 0.004 0.000 0.266 9 T C 0.668 175.359 174.700 -0.016 0.000 0.986 9 T CA -0.344 61.760 62.100 0.006 0.000 0.902 9 T CB 0.526 69.406 68.868 0.020 0.000 1.118 9 T HN 0.082 nan 8.240 nan 0.000 0.522 10 K N 2.570 122.968 120.400 -0.003 0.000 2.276 10 K HA 0.124 4.447 4.320 0.004 0.000 0.259 10 K C 0.374 176.952 176.600 -0.038 0.000 1.001 10 K CA -0.367 55.915 56.287 -0.008 0.000 0.927 10 K CB 0.295 32.809 32.500 0.023 0.000 0.969 10 K HN 0.261 nan 8.250 nan 0.000 0.490 11 N N 2.884 121.570 118.700 -0.024 0.000 2.411 11 N HA -0.142 4.601 4.740 0.004 0.000 0.261 11 N C -0.469 175.019 175.510 -0.036 0.000 1.248 11 N CA 0.641 53.675 53.050 -0.027 0.000 0.885 11 N CB 0.112 38.603 38.487 0.006 0.000 1.062 11 N HN 0.565 nan 8.380 nan 0.000 0.471 12 N N 0.920 119.532 118.700 -0.148 0.000 2.708 12 N HA -0.228 4.515 4.740 0.004 0.000 0.249 12 N C -0.999 174.241 175.510 -0.449 0.000 1.097 12 N CA 0.689 53.542 53.050 -0.328 0.000 0.710 12 N CB -0.626 37.878 38.487 0.027 0.000 1.032 12 N HN 0.678 nan 8.380 nan 0.000 0.551 13 E N 0.084 120.072 120.200 -0.352 0.000 1.932 13 E HA 0.193 4.546 4.350 0.004 0.000 0.275 13 E C 0.267 176.704 176.600 -0.272 0.000 1.159 13 E CA -0.092 56.199 56.400 -0.182 0.000 0.905 13 E CB -0.391 29.282 29.700 -0.045 0.000 1.059 13 E HN 0.219 nan 8.360 nan 0.000 0.400 14 F N 2.352 122.334 119.950 0.055 0.000 2.749 14 F HA 0.242 4.771 4.527 0.003 0.000 0.300 14 F C 1.121 176.952 175.800 0.052 0.000 1.103 14 F CA -0.251 57.773 58.000 0.041 0.000 1.342 14 F CB 0.288 39.295 39.000 0.013 0.000 1.098 14 F HN 0.089 nan 8.300 nan 0.000 0.586 15 R N 0.309 120.930 120.500 0.203 0.000 2.707 15 R HA 0.433 4.776 4.340 0.004 0.000 0.270 15 R C -0.640 175.732 176.300 0.121 0.000 1.083 15 R CA -0.325 55.864 56.100 0.149 0.000 1.182 15 R CB 1.430 31.814 30.300 0.140 0.000 1.084 15 R HN -0.049 nan 8.270 nan 0.000 0.528 16 V N 0.452 120.422 119.914 0.094 0.000 2.876 16 V HA 0.454 4.577 4.120 0.004 0.000 0.312 16 V C 0.106 176.233 176.094 0.055 0.000 1.085 16 V CA -0.327 62.028 62.300 0.093 0.000 0.945 16 V CB 1.990 33.909 31.823 0.160 0.000 1.017 16 V HN 0.907 nan 8.190 nan 0.000 0.428 17 A N 5.693 128.535 122.820 0.038 0.000 2.235 17 A HA 0.458 4.781 4.320 0.004 0.000 0.208 17 A C 0.433 178.014 177.584 -0.004 0.000 1.172 17 A CA 0.777 52.824 52.037 0.017 0.000 0.786 17 A CB -0.478 18.529 19.000 0.013 0.000 0.804 17 A HN 0.861 nan 8.150 nan 0.000 0.479 18 I N -1.539 119.044 120.570 0.023 0.000 2.984 18 I HA 0.375 4.548 4.170 0.004 0.000 0.303 18 I C -0.543 175.680 176.117 0.176 0.000 1.381 18 I CA -0.426 60.903 61.300 0.049 0.000 0.988 18 I CB 2.344 40.349 38.000 0.008 0.000 1.307 18 I HN 0.138 nan 8.210 nan 0.000 0.460 19 T N 1.424 116.064 114.554 0.143 0.000 2.940 19 T HA 0.566 4.919 4.350 0.004 0.000 0.288 19 T C -2.425 172.433 174.700 0.263 0.000 1.045 19 T CA -1.830 60.347 62.100 0.128 0.000 1.018 19 T CB 1.898 70.725 68.868 -0.068 0.000 1.151 19 T HN 0.300 nan 8.240 nan 0.000 0.529 20 P HA -0.044 nan 4.420 nan 0.000 0.216 20 P C 1.539 178.925 177.300 0.144 0.000 1.150 20 P CA 1.565 64.767 63.100 0.170 0.000 0.843 20 P CB -0.243 31.469 31.700 0.020 0.000 0.787 21 A N -0.523 122.367 122.820 0.118 0.000 2.014 21 A HA 0.008 4.331 4.320 0.004 0.000 0.218 21 A C 2.419 180.060 177.584 0.094 0.000 1.163 21 A CA 1.720 53.816 52.037 0.098 0.000 0.652 21 A CB -1.700 17.357 19.000 0.094 0.000 0.808 21 A HN 0.276 nan 8.150 nan 0.000 0.449 22 G N -0.377 108.484 108.800 0.103 0.000 2.402 22 G HA2 -0.101 3.862 3.960 0.004 0.000 0.216 22 G HA3 -0.101 3.862 3.960 0.004 0.000 0.216 22 G C 1.484 176.434 174.900 0.084 0.000 1.162 22 G CA 1.229 46.380 45.100 0.084 0.000 0.777 22 G HN 0.293 nan 8.290 nan 0.000 0.539 23 V N 1.566 121.546 119.914 0.109 0.000 2.343 23 V HA -0.114 4.008 4.120 0.004 0.000 0.247 23 V C 3.322 179.467 176.094 0.085 0.000 1.051 23 V CA 1.987 64.344 62.300 0.095 0.000 1.036 23 V CB -0.847 31.065 31.823 0.147 0.000 0.654 23 V HN 0.466 nan 8.190 nan 0.000 0.451 24 A N -0.085 122.788 122.820 0.089 0.000 1.902 24 A HA -0.250 4.073 4.320 0.004 0.000 0.217 24 A C 2.194 179.813 177.584 0.058 0.000 1.181 24 A CA 2.045 54.123 52.037 0.067 0.000 0.623 24 A CB -0.486 18.551 19.000 0.062 0.000 0.818 24 A HN 0.541 nan 8.150 nan 0.000 0.443 25 E N 0.161 120.399 120.200 0.063 0.000 2.072 25 E HA -0.102 4.250 4.350 0.004 0.000 0.191 25 E C 1.824 178.469 176.600 0.074 0.000 0.985 25 E CA 1.156 57.591 56.400 0.058 0.000 0.801 25 E CB -0.389 29.344 29.700 0.055 0.000 0.750 25 E HN 0.600 nan 8.360 nan 0.000 0.452 26 L N -0.241 121.038 121.223 0.093 0.000 2.027 26 L HA -0.157 4.186 4.340 0.004 0.000 0.206 26 L C 2.464 179.409 176.870 0.125 0.000 1.074 26 L CA 1.708 56.642 54.840 0.158 0.000 0.745 26 L CB -0.675 41.458 42.059 0.123 0.000 0.898 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 T N -0.902 113.697 114.554 0.074 0.000 2.746 27 T HA -0.244 4.109 4.350 0.004 0.000 0.267 27 T C 1.995 176.695 174.700 -0.000 0.000 1.039 27 T CA 1.301 63.423 62.100 0.036 0.000 1.142 27 T CB -0.256 68.634 68.868 0.038 0.000 0.866 27 T HN 0.249 nan 8.240 nan 0.000 0.444 28 R N 0.981 121.486 120.500 0.009 0.000 2.127 28 R HA -0.052 4.290 4.340 0.004 0.000 0.238 28 R C 2.194 178.467 176.300 -0.044 0.000 1.134 28 R CA 1.289 57.384 56.100 -0.009 0.000 0.975 28 R CB -0.046 30.259 30.300 0.007 0.000 0.865 28 R HN 0.316 nan 8.270 nan 0.000 0.447 29 R N -1.237 119.228 120.500 -0.058 0.000 2.299 29 R HA 0.066 4.409 4.340 0.004 0.000 0.197 29 R C 0.823 176.907 176.300 -0.360 0.000 0.971 29 R CA 0.624 56.634 56.100 -0.150 0.000 1.030 29 R CB 0.566 30.826 30.300 -0.067 0.000 0.932 29 R HN 0.525 nan 8.270 nan 0.000 0.477 30 G N 0.771 109.391 108.800 -0.300 0.000 2.148 30 G HA2 -0.183 3.780 3.960 0.004 0.000 0.203 30 G HA3 -0.183 3.780 3.960 0.004 0.000 0.203 30 G C -0.276 174.431 174.900 -0.323 0.000 0.993 30 G CA -0.528 44.397 45.100 -0.291 0.000 0.661 30 G HN 0.318 nan 8.290 nan 0.000 0.518 31 H N 1.000 120.056 119.070 -0.022 0.000 2.481 31 H HA 0.464 5.022 4.556 0.004 0.000 0.339 31 H C 0.256 175.574 175.328 -0.017 0.000 1.131 31 H CA -0.129 55.906 56.048 -0.023 0.000 1.301 31 H CB 0.961 30.708 29.762 -0.026 0.000 1.476 31 H HN 0.529 nan 8.280 nan 0.000 0.529 32 E N 1.521 121.789 120.200 0.113 0.000 2.227 32 E HA 0.368 4.720 4.350 0.004 0.000 0.282 32 E C -0.609 176.011 176.600 0.032 0.000 1.015 32 E CA -0.764 55.667 56.400 0.051 0.000 0.823 32 E CB 1.818 31.536 29.700 0.030 0.000 1.081 32 E HN 0.163 nan 8.360 nan 0.000 0.396 33 V N 4.597 124.516 119.914 0.008 0.000 2.384 33 V HA 0.290 4.412 4.120 0.004 0.000 0.287 33 V C -0.194 175.863 176.094 -0.061 0.000 1.020 33 V CA -0.745 61.535 62.300 -0.033 0.000 0.850 33 V CB 0.680 32.480 31.823 -0.039 0.000 0.987 33 V HN 0.532 nan 8.190 nan 0.000 0.436 34 L N 6.244 127.417 121.223 -0.083 0.000 2.296 34 L HA 0.664 5.006 4.340 0.004 0.000 0.286 34 L C -0.591 176.192 176.870 -0.144 0.000 1.023 34 L CA -0.344 54.444 54.840 -0.087 0.000 0.812 34 L CB 1.533 43.554 42.059 -0.064 0.000 1.223 34 L HN 0.472 nan 8.230 nan 0.000 0.421 35 I N 2.676 123.154 120.570 -0.153 0.000 2.499 35 I HA 0.224 4.397 4.170 0.004 0.000 0.288 35 I C -0.189 175.861 176.117 -0.113 0.000 1.048 35 I CA -0.602 60.567 61.300 -0.218 0.000 1.062 35 I CB 2.246 39.979 38.000 -0.446 0.000 1.238 35 I HN 0.673 nan 8.210 nan 0.000 0.426 36 Q N 4.473 124.225 119.800 -0.081 0.000 2.255 36 Q HA 0.253 4.596 4.340 0.004 0.000 0.280 36 Q C 0.172 176.181 176.000 0.016 0.000 1.068 36 Q CA -0.356 55.440 55.803 -0.012 0.000 0.911 36 Q CB 0.968 29.716 28.738 0.016 0.000 1.157 36 Q HN 0.775 nan 8.270 nan 0.000 0.380 37 A N 3.708 126.549 122.820 0.035 0.000 2.580 37 A HA 0.308 4.631 4.320 0.004 0.000 0.244 37 A C 1.238 178.868 177.584 0.077 0.000 1.045 37 A CA 0.841 52.915 52.037 0.062 0.000 0.761 37 A CB -0.659 18.373 19.000 0.054 0.000 0.962 37 A HN 1.346 nan 8.150 nan 0.000 0.512 38 G N 1.003 109.869 108.800 0.109 0.000 2.194 38 G HA2 0.005 3.967 3.960 0.004 0.000 0.236 38 G HA3 0.005 3.967 3.960 0.004 0.000 0.236 38 G C 1.185 176.167 174.900 0.137 0.000 0.987 38 G CA 0.976 46.143 45.100 0.113 0.000 0.635 38 G HN 2.027 nan 8.290 nan 0.000 0.520 39 A N 0.282 123.190 122.820 0.147 0.000 2.019 39 A HA 0.396 4.718 4.320 0.004 0.000 0.219 39 A C 2.449 180.167 177.584 0.222 0.000 1.164 39 A CA 2.287 54.408 52.037 0.140 0.000 0.644 39 A CB -0.469 18.564 19.000 0.055 0.000 0.805 39 A HN 1.615 nan 8.150 nan 0.000 0.449 40 G N -1.347 107.657 108.800 0.339 0.000 3.126 40 G HA2 0.190 4.152 3.960 0.004 0.000 0.224 40 G HA3 0.190 4.152 3.960 0.004 0.000 0.224 40 G C 1.050 176.035 174.900 0.143 0.000 1.142 40 G CA 0.439 45.718 45.100 0.300 0.000 0.759 40 G HN 0.587 nan 8.290 nan 0.000 0.550 41 E N 0.440 120.727 120.200 0.145 0.000 2.106 41 E HA -0.037 4.315 4.350 0.004 0.000 0.192 41 E C 2.617 179.290 176.600 0.123 0.000 0.984 41 E CA 0.682 57.147 56.400 0.108 0.000 0.806 41 E CB -0.068 29.694 29.700 0.104 0.000 0.750 41 E HN 0.351 nan 8.360 nan 0.000 0.458 42 G N 0.143 109.067 108.800 0.206 0.000 2.498 42 G HA2 -0.185 3.778 3.960 0.004 0.000 0.219 42 G HA3 -0.185 3.778 3.960 0.004 0.000 0.219 42 G C 1.364 176.353 174.900 0.148 0.000 1.119 42 G CA 0.550 45.832 45.100 0.303 0.000 0.766 42 G HN 0.110 nan 8.290 nan 0.000 0.552 43 S N -0.120 115.652 115.700 0.119 0.000 2.568 43 S HA 0.496 4.968 4.470 0.004 0.000 0.232 43 S C 1.348 175.984 174.600 0.061 0.000 0.975 43 S CA 0.429 58.680 58.200 0.085 0.000 0.949 43 S CB 0.391 63.633 63.200 0.070 0.000 0.829 43 S HN 1.177 nan 8.310 nan 0.000 0.479 44 A N 1.059 123.898 122.820 0.032 0.000 2.826 44 A HA -0.209 4.114 4.320 0.004 0.000 0.274 44 A C 0.172 177.741 177.584 -0.026 0.000 1.443 44 A CA 0.660 52.700 52.037 0.005 0.000 0.833 44 A CB -2.327 16.673 19.000 0.000 0.000 1.023 44 A HN 0.542 nan 8.150 nan 0.000 0.600 45 I N 1.945 122.474 120.570 -0.068 0.000 2.297 45 I HA 0.305 4.478 4.170 0.004 0.000 0.291 45 I C 1.182 177.170 176.117 -0.216 0.000 1.033 45 I CA 0.306 61.465 61.300 -0.235 0.000 1.253 45 I CB 1.307 39.011 38.000 -0.495 0.000 1.396 45 I HN 0.478 nan 8.210 nan 0.000 0.476 46 T N 0.316 114.775 114.554 -0.158 0.000 2.860 46 T HA 0.100 4.453 4.350 0.004 0.000 0.299 46 T C 0.901 175.596 174.700 -0.008 0.000 1.045 46 T CA -0.648 61.419 62.100 -0.054 0.000 1.071 46 T CB 1.113 69.965 68.868 -0.026 0.000 0.985 46 T HN 0.455 nan 8.240 nan 0.000 0.537 47 D N 1.359 121.817 120.400 0.097 0.000 2.133 47 D HA -0.124 4.518 4.640 0.004 0.000 0.195 47 D C 2.340 178.722 176.300 0.137 0.000 0.997 47 D CA 1.836 55.940 54.000 0.173 0.000 0.840 47 D CB -0.842 40.035 40.800 0.127 0.000 0.947 47 D HN 0.770 nan 8.370 nan 0.000 0.452 48 A N 1.308 124.169 122.820 0.068 0.000 1.883 48 A HA -0.221 4.102 4.320 0.004 0.000 0.217 48 A C 1.861 179.468 177.584 0.038 0.000 1.186 48 A CA 1.935 54.001 52.037 0.049 0.000 0.624 48 A CB -0.534 18.481 19.000 0.025 0.000 0.822 48 A HN 0.051 nan 8.150 nan 0.000 0.444 49 D N -0.669 119.719 120.400 -0.019 0.000 2.126 49 D HA -0.183 4.459 4.640 0.004 0.000 0.190 49 D C 1.711 178.006 176.300 -0.009 0.000 1.001 49 D CA 1.384 55.340 54.000 -0.074 0.000 0.841 49 D CB -0.545 40.126 40.800 -0.215 0.000 0.949 49 D HN 0.603 nan 8.370 nan 0.000 0.446 50 F N 0.843 120.809 119.950 0.027 0.000 2.146 50 F HA -0.125 4.404 4.527 0.004 0.000 0.298 50 F C 2.550 178.362 175.800 0.020 0.000 1.096 50 F CA 0.703 58.716 58.000 0.022 0.000 1.275 50 F CB 0.062 39.073 39.000 0.019 0.000 1.008 50 F HN -0.119 nan 8.300 nan 0.000 0.480 51 K N 0.795 121.326 120.400 0.219 0.000 2.026 51 K HA -0.174 4.148 4.320 0.004 0.000 0.208 51 K C 2.243 178.900 176.600 0.094 0.000 1.048 51 K CA 1.143 57.505 56.287 0.125 0.000 0.929 51 K CB -0.323 32.233 32.500 0.093 0.000 0.713 51 K HN 0.186 nan 8.250 nan 0.000 0.439 52 A N 1.001 123.870 122.820 0.082 0.000 1.986 52 A HA -0.185 4.137 4.320 0.004 0.000 0.220 52 A C 2.221 179.844 177.584 0.065 0.000 1.171 52 A CA 2.131 54.203 52.037 0.058 0.000 0.640 52 A CB -0.678 18.346 19.000 0.040 0.000 0.811 52 A HN 0.509 nan 8.150 nan 0.000 0.451 53 A N -2.642 120.235 122.820 0.095 0.000 2.072 53 A HA 0.412 4.734 4.320 0.004 0.000 0.216 53 A C 1.779 179.415 177.584 0.086 0.000 1.156 53 A CA 1.539 53.636 52.037 0.099 0.000 0.701 53 A CB -0.379 18.710 19.000 0.149 0.000 0.816 53 A HN 1.779 nan 8.150 nan 0.000 0.458 54 G N -2.751 106.100 108.800 0.085 0.000 2.370 54 G HA2 0.287 4.249 3.960 0.004 0.000 0.174 54 G HA3 0.287 4.249 3.960 0.004 0.000 0.174 54 G C 0.293 175.223 174.900 0.050 0.000 1.002 54 G CA 0.040 45.175 45.100 0.058 0.000 0.730 54 G HN 1.252 nan 8.290 nan 0.000 0.497 55 A N 0.228 123.085 122.820 0.062 0.000 2.371 55 A HA 0.677 5.000 4.320 0.004 0.000 0.257 55 A C 0.497 178.092 177.584 0.018 0.000 1.089 55 A CA 0.542 52.589 52.037 0.018 0.000 0.794 55 A CB 0.560 19.546 19.000 -0.022 0.000 1.029 55 A HN 0.756 nan 8.150 nan 0.000 0.488 56 Q N 2.003 121.800 119.800 -0.005 0.000 2.296 56 Q HA 0.409 4.751 4.340 0.004 0.000 0.257 56 Q C -1.261 174.732 176.000 -0.011 0.000 0.942 56 Q CA -0.537 55.267 55.803 0.001 0.000 0.939 56 Q CB 0.542 29.279 28.738 -0.001 0.000 1.198 56 Q HN 0.607 nan 8.270 nan 0.000 0.429 57 L N 5.831 127.060 121.223 0.011 0.000 2.278 57 L HA 0.327 4.669 4.340 0.004 0.000 0.287 57 L C -0.046 176.832 176.870 0.013 0.000 1.072 57 L CA -0.247 54.601 54.840 0.013 0.000 0.819 57 L CB 0.752 42.838 42.059 0.046 0.000 1.176 57 L HN 0.625 nan 8.230 nan 0.000 0.435 58 V N 1.076 120.992 119.914 0.004 0.000 2.667 58 V HA 0.755 4.878 4.120 0.004 0.000 0.308 58 V C 0.933 177.042 176.094 0.024 0.000 1.048 58 V CA -0.231 62.077 62.300 0.014 0.000 0.928 58 V CB 1.639 33.468 31.823 0.011 0.000 1.004 58 V HN 0.783 nan 8.190 nan 0.000 0.444 59 G N 3.132 111.949 108.800 0.029 0.000 2.448 59 G HA2 0.155 4.117 3.960 0.004 0.000 0.218 59 G HA3 0.155 4.117 3.960 0.004 0.000 0.218 59 G C 0.665 175.588 174.900 0.038 0.000 1.135 59 G CA 0.987 46.107 45.100 0.033 0.000 0.784 59 G HN 1.252 nan 8.290 nan 0.000 0.543 60 T N -3.608 110.972 114.554 0.043 0.000 2.887 60 T HA 0.677 5.030 4.350 0.004 0.000 0.288 60 T C 1.251 176.001 174.700 0.083 0.000 1.021 60 T CA 0.146 62.279 62.100 0.055 0.000 1.000 60 T CB 2.093 70.990 68.868 0.049 0.000 1.034 60 T HN 0.159 nan 8.240 nan 0.000 0.467 61 A N 1.760 124.644 122.820 0.107 0.000 1.908 61 A HA -0.096 4.226 4.320 0.004 0.000 0.218 61 A C 1.949 179.695 177.584 0.270 0.000 1.181 61 A CA 1.818 53.974 52.037 0.197 0.000 0.627 61 A CB -1.023 18.090 19.000 0.189 0.000 0.818 61 A HN 0.902 nan 8.150 nan 0.000 0.445 62 D N -0.943 119.548 120.400 0.152 0.000 2.149 62 D HA -0.193 4.450 4.640 0.004 0.000 0.198 62 D C 2.044 178.437 176.300 0.156 0.000 0.990 62 D CA 1.634 55.712 54.000 0.129 0.000 0.839 62 D CB -0.345 40.488 40.800 0.055 0.000 0.948 62 D HN 0.723 nan 8.370 nan 0.000 0.460 63 Q N 0.378 120.247 119.800 0.115 0.000 2.079 63 Q HA -0.109 4.234 4.340 0.004 0.000 0.200 63 Q C 2.165 178.218 176.000 0.089 0.000 0.974 63 Q CA 0.879 56.735 55.803 0.088 0.000 0.840 63 Q CB 0.183 28.955 28.738 0.056 0.000 0.898 63 Q HN 0.077 nan 8.270 nan 0.000 0.430 64 V N -0.120 119.848 119.914 0.090 0.000 2.233 64 V HA -0.289 3.834 4.120 0.004 0.000 0.247 64 V C 1.771 177.876 176.094 0.019 0.000 1.050 64 V CA 2.201 64.509 62.300 0.013 0.000 1.010 64 V CB -0.837 30.959 31.823 -0.045 0.000 0.637 64 V HN 0.522 nan 8.190 nan 0.000 0.444 65 W N -0.033 121.266 121.300 -0.001 0.000 2.363 65 W HA -0.036 4.626 4.660 0.003 0.000 0.296 65 W C 2.627 179.150 176.519 0.007 0.000 1.212 65 W CA 1.553 58.900 57.345 0.003 0.000 1.260 65 W CB -0.684 28.781 29.460 0.007 0.000 1.131 65 W HN 0.199 nan 8.180 nan 0.000 0.530 66 A N -0.116 122.846 122.820 0.236 0.000 1.930 66 A HA -0.167 4.156 4.320 0.004 0.000 0.217 66 A C 1.512 179.152 177.584 0.094 0.000 1.175 66 A CA 2.062 54.185 52.037 0.143 0.000 0.627 66 A CB -0.590 18.472 19.000 0.104 0.000 0.815 66 A HN 0.131 nan 8.150 nan 0.000 0.443 67 D N -0.514 119.927 120.400 0.068 0.000 2.327 67 D HA 0.293 4.936 4.640 0.004 0.000 0.205 67 D C 0.781 177.091 176.300 0.016 0.000 0.989 67 D CA 0.818 54.841 54.000 0.037 0.000 0.873 67 D CB -0.063 40.752 40.800 0.025 0.000 0.955 67 D HN 0.383 nan 8.370 nan 0.000 0.515 68 A N 0.966 123.783 122.820 -0.005 0.000 2.366 68 A HA 0.145 4.467 4.320 0.004 0.000 0.272 68 A C 0.848 178.418 177.584 -0.023 0.000 1.135 68 A CA -0.310 51.701 52.037 -0.043 0.000 0.804 68 A CB 0.549 19.477 19.000 -0.121 0.000 1.064 68 A HN -0.099 nan 8.150 nan 0.000 0.499 69 D N 0.758 121.147 120.400 -0.020 0.000 2.162 69 D HA -0.022 4.621 4.640 0.004 0.000 0.203 69 D C 0.150 176.439 176.300 -0.019 0.000 0.967 69 D CA 1.197 55.194 54.000 -0.005 0.000 0.840 69 D CB 0.101 40.903 40.800 0.003 0.000 0.972 69 D HN 0.376 nan 8.370 nan 0.000 0.482 70 L N 1.065 122.257 121.223 -0.051 0.000 2.349 70 L HA 0.422 4.765 4.340 0.004 0.000 0.278 70 L C -1.359 175.449 176.870 -0.103 0.000 0.996 70 L CA -0.717 54.088 54.840 -0.059 0.000 0.825 70 L CB 1.717 43.741 42.059 -0.058 0.000 1.243 70 L HN -0.208 nan 8.230 nan 0.000 0.412 71 L N 5.934 127.074 121.223 -0.137 0.000 2.294 71 L HA 0.550 4.892 4.340 0.004 0.000 0.283 71 L C -1.204 175.545 176.870 -0.201 0.000 1.015 71 L CA -0.213 54.468 54.840 -0.265 0.000 0.831 71 L CB 0.948 42.720 42.059 -0.479 0.000 1.217 71 L HN 0.595 nan 8.230 nan 0.000 0.420 72 L N 5.719 126.841 121.223 -0.168 0.000 2.275 72 L HA 0.539 4.882 4.340 0.004 0.000 0.288 72 L C -0.160 176.627 176.870 -0.138 0.000 1.046 72 L CA -0.459 54.329 54.840 -0.087 0.000 0.805 72 L CB 1.220 43.264 42.059 -0.026 0.000 1.193 72 L HN 0.621 nan 8.230 nan 0.000 0.426 73 K N 1.398 121.720 120.400 -0.131 0.000 2.466 73 K HA 0.464 4.786 4.320 0.004 0.000 0.260 73 K C 0.140 176.730 176.600 -0.015 0.000 1.011 73 K CA -0.794 55.445 56.287 -0.080 0.000 0.871 73 K CB 2.774 35.229 32.500 -0.075 0.000 1.404 73 K HN 0.193 nan 8.250 nan 0.000 0.450 74 V N 0.461 120.426 119.914 0.085 0.000 2.436 74 V HA 0.064 4.187 4.120 0.004 0.000 0.240 74 V C 0.529 176.790 176.094 0.280 0.000 1.040 74 V CA 0.980 63.415 62.300 0.225 0.000 1.052 74 V CB -0.023 31.934 31.823 0.223 0.000 0.707 74 V HN 0.539 nan 8.190 nan 0.000 0.469 75 K N 1.073 121.593 120.400 0.201 0.000 2.245 75 K HA 0.331 4.653 4.320 0.004 0.000 0.234 75 K C -0.085 176.606 176.600 0.152 0.000 1.021 75 K CA -0.603 55.816 56.287 0.220 0.000 0.898 75 K CB 1.099 33.709 32.500 0.183 0.000 1.163 75 K HN 0.363 nan 8.250 nan 0.000 0.459 76 E N 1.860 122.162 120.200 0.170 0.000 2.418 76 E HA 0.115 4.467 4.350 0.004 0.000 0.261 76 E C -2.393 174.309 176.600 0.170 0.000 1.070 76 E CA -1.526 54.960 56.400 0.144 0.000 0.931 76 E CB -0.287 29.511 29.700 0.163 0.000 0.954 76 E HN 0.122 nan 8.360 nan 0.000 0.439 77 P HA 0.116 nan 4.420 nan 0.000 0.268 77 P C -0.109 177.317 177.300 0.211 0.000 1.205 77 P CA 0.067 63.307 63.100 0.233 0.000 0.771 77 P CB 0.334 32.200 31.700 0.276 0.000 0.858 78 I N -0.910 119.681 120.570 0.034 0.000 3.204 78 I HA 0.639 4.811 4.170 0.004 0.000 0.313 78 I C 1.399 177.123 176.117 -0.655 0.000 1.082 78 I CA -1.061 60.146 61.300 -0.156 0.000 1.033 78 I CB 0.824 38.757 38.000 -0.111 0.000 1.304 78 I HN 0.230 nan 8.210 nan 0.000 0.536 79 A N 2.014 124.309 122.820 -0.875 0.000 1.917 79 A HA -0.164 4.159 4.320 0.004 0.000 0.219 79 A C 2.236 179.390 177.584 -0.718 0.000 1.182 79 A CA 2.426 53.723 52.037 -1.233 0.000 0.633 79 A CB -1.352 17.297 19.000 -0.585 0.000 0.819 79 A HN 1.036 nan 8.150 nan 0.000 0.448 80 A N -0.854 121.723 122.820 -0.405 0.000 2.172 80 A HA -0.039 4.283 4.320 0.004 0.000 0.216 80 A C 1.700 179.130 177.584 -0.257 0.000 1.154 80 A CA 1.430 53.314 52.037 -0.255 0.000 0.701 80 A CB -0.334 18.564 19.000 -0.170 0.000 0.789 80 A HN 0.666 nan 8.150 nan 0.000 0.465 81 E N -1.719 118.299 120.200 -0.303 0.000 2.476 81 E HA 0.037 4.389 4.350 0.004 0.000 0.199 81 E C 0.873 177.305 176.600 -0.279 0.000 1.021 81 E CA -0.177 56.004 56.400 -0.364 0.000 0.907 81 E CB 0.003 29.506 29.700 -0.329 0.000 0.974 81 E HN 0.645 nan 8.360 nan 0.000 0.489 82 Y N 0.553 120.706 120.300 -0.245 0.000 2.256 82 Y HA -0.086 4.467 4.550 0.005 0.000 0.288 82 Y C 2.469 178.246 175.900 -0.206 0.000 1.155 82 Y CA 1.269 59.253 58.100 -0.192 0.000 1.203 82 Y CB -1.007 37.385 38.460 -0.115 0.000 0.980 82 Y HN 0.106 nan 8.280 nan 0.000 0.530 83 G N -0.728 108.042 108.800 -0.049 0.000 2.598 83 G HA2 -0.156 3.807 3.960 0.004 0.000 0.215 83 G HA3 -0.156 3.807 3.960 0.004 0.000 0.215 83 G C 1.788 176.592 174.900 -0.159 0.000 1.131 83 G CA 0.108 45.157 45.100 -0.086 0.000 0.785 83 G HN 0.309 nan 8.290 nan 0.000 0.539 84 R N -0.686 119.613 120.500 -0.336 0.000 2.246 84 R HA 0.254 4.597 4.340 0.004 0.000 0.199 84 R C 0.418 176.552 176.300 -0.277 0.000 0.984 84 R CA -0.330 55.495 56.100 -0.458 0.000 1.015 84 R CB -0.039 29.593 30.300 -1.113 0.000 0.930 84 R HN 0.267 nan 8.270 nan 0.000 0.475 85 L N 1.905 122.993 121.223 -0.226 0.000 2.499 85 L HA 0.069 4.412 4.340 0.004 0.000 0.273 85 L C 0.244 177.160 176.870 0.076 0.000 1.195 85 L CA 0.586 55.440 54.840 0.023 0.000 0.882 85 L CB 0.260 42.316 42.059 -0.005 0.000 1.133 85 L HN 0.018 nan 8.230 nan 0.000 0.483 86 R N 1.385 121.972 120.500 0.145 0.000 2.621 86 R HA 0.302 4.645 4.340 0.004 0.000 0.292 86 R C -0.503 175.863 176.300 0.110 0.000 0.969 86 R CA -0.945 55.230 56.100 0.126 0.000 0.887 86 R CB 1.817 32.206 30.300 0.147 0.000 1.180 86 R HN 0.545 nan 8.270 nan 0.000 0.450 87 H N 1.019 120.094 119.070 0.007 0.000 2.848 87 H HA 0.031 4.590 4.556 0.004 0.000 0.341 87 H C 0.899 176.236 175.328 0.015 0.000 1.060 87 H CA 2.366 58.404 56.048 -0.017 0.000 1.444 87 H CB 0.960 30.703 29.762 -0.032 0.000 1.446 87 H HN 0.904 nan 8.280 nan 0.000 0.583 88 G N 3.641 112.222 108.800 -0.365 0.000 2.176 88 G HA2 -0.252 3.711 3.960 0.004 0.000 0.253 88 G HA3 -0.252 3.711 3.960 0.004 0.000 0.253 88 G C 0.238 175.123 174.900 -0.024 0.000 0.979 88 G CA 0.476 45.482 45.100 -0.156 0.000 0.641 88 G HN 0.766 nan 8.290 nan 0.000 0.530 89 Q N -0.132 119.652 119.800 -0.026 0.000 2.266 89 Q HA 0.714 5.056 4.340 0.004 0.000 0.261 89 Q C -0.124 175.855 176.000 -0.035 0.000 0.985 89 Q CA -1.082 54.722 55.803 0.002 0.000 0.873 89 Q CB 1.051 29.814 28.738 0.042 0.000 1.306 89 Q HN 0.395 nan 8.270 nan 0.000 0.447 90 I N 3.708 124.261 120.570 -0.028 0.000 2.331 90 I HA 0.264 4.437 4.170 0.004 0.000 0.292 90 I C -0.688 175.396 176.117 -0.056 0.000 0.998 90 I CA -0.808 60.452 61.300 -0.066 0.000 1.267 90 I CB 1.164 39.147 38.000 -0.028 0.000 1.386 90 I HN 0.460 nan 8.210 nan 0.000 0.476 91 L N 7.572 128.762 121.223 -0.055 0.000 2.313 91 L HA 0.580 4.923 4.340 0.004 0.000 0.283 91 L C -1.512 175.367 176.870 0.015 0.000 1.013 91 L CA -0.133 54.683 54.840 -0.039 0.000 0.816 91 L CB 1.282 43.340 42.059 -0.002 0.000 1.236 91 L HN 0.402 nan 8.230 nan 0.000 0.419 92 F N 4.935 124.751 119.950 -0.224 0.000 2.496 92 F HA 0.763 5.293 4.527 0.004 0.000 0.341 92 F C -0.327 175.095 175.800 -0.629 0.000 1.134 92 F CA -0.195 57.620 58.000 -0.308 0.000 0.968 92 F CB 1.293 40.227 39.000 -0.109 0.000 1.205 92 F HN 0.683 nan 8.300 nan 0.000 0.436 93 T N 4.612 118.504 114.554 -1.103 0.000 2.686 93 T HA 0.407 4.759 4.350 0.004 0.000 0.308 93 T C -1.398 172.565 174.700 -1.228 0.000 1.667 93 T CA -0.548 60.717 62.100 -1.392 0.000 0.987 93 T CB 0.290 68.872 68.868 -0.477 0.000 1.652 93 T HN 0.146 nan 8.240 nan 0.000 0.496 94 F N 2.447 122.042 119.950 -0.592 0.000 2.543 94 F HA 0.338 4.867 4.527 0.004 0.000 0.375 94 F C 1.358 176.926 175.800 -0.386 0.000 1.075 94 F CA 0.026 57.800 58.000 -0.376 0.000 1.225 94 F CB 0.552 39.462 39.000 -0.151 0.000 1.099 94 F HN 0.371 nan 8.300 nan 0.000 0.561 95 L N 1.915 122.974 121.223 -0.274 0.000 2.515 95 L HA 0.089 4.431 4.340 0.004 0.000 0.202 95 L C 0.331 177.170 176.870 -0.053 0.000 1.056 95 L CA -0.060 54.702 54.840 -0.130 0.000 0.847 95 L CB -0.133 41.877 42.059 -0.081 0.000 1.131 95 L HN 0.601 nan 8.230 nan 0.000 0.484 96 H N 0.304 119.425 119.070 0.085 0.000 2.819 96 H HA -0.135 4.423 4.556 0.004 0.000 0.315 96 H C 1.164 176.513 175.328 0.036 0.000 1.242 96 H CA 0.478 56.560 56.048 0.056 0.000 1.157 96 H CB -1.844 27.943 29.762 0.040 0.000 1.451 96 H HN 0.294 nan 8.280 nan 0.000 0.430 97 L N -0.606 120.672 121.223 0.092 0.000 2.141 97 L HA -0.088 4.254 4.340 0.004 0.000 0.209 97 L C 2.711 179.613 176.870 0.053 0.000 1.094 97 L CA 1.312 56.187 54.840 0.059 0.000 0.763 97 L CB -0.296 41.779 42.059 0.028 0.000 0.908 97 L HN 0.482 nan 8.230 nan 0.000 0.437 98 A N 0.247 123.099 122.820 0.054 0.000 2.076 98 A HA -0.122 4.200 4.320 0.004 0.000 0.220 98 A C 2.275 179.880 177.584 0.036 0.000 1.160 98 A CA 1.661 53.719 52.037 0.037 0.000 0.653 98 A CB -0.440 18.580 19.000 0.032 0.000 0.801 98 A HN 0.408 nan 8.150 nan 0.000 0.455 99 A N -1.728 121.123 122.820 0.052 0.000 2.275 99 A HA 0.463 4.786 4.320 0.004 0.000 0.212 99 A C 0.910 178.517 177.584 0.038 0.000 1.201 99 A CA 0.835 52.894 52.037 0.037 0.000 0.843 99 A CB -0.141 18.876 19.000 0.028 0.000 0.873 99 A HN 0.559 nan 8.150 nan 0.000 0.492 100 S N -0.921 114.806 115.700 0.045 0.000 2.446 100 S HA 0.371 4.843 4.470 0.004 0.000 0.230 100 S C 0.565 175.182 174.600 0.028 0.000 1.051 100 S CA -0.597 57.629 58.200 0.044 0.000 1.113 100 S CB 0.622 63.863 63.200 0.069 0.000 1.184 100 S HN 0.354 nan 8.310 nan 0.000 0.435 101 R N 3.991 124.501 120.500 0.018 0.000 2.091 101 R HA 0.032 4.375 4.340 0.004 0.000 0.238 101 R C 2.050 178.344 176.300 -0.011 0.000 1.136 101 R CA 2.591 58.693 56.100 0.003 0.000 0.959 101 R CB -1.005 29.297 30.300 0.004 0.000 0.856 101 R HN 0.698 nan 8.270 nan 0.000 0.437 102 A N -0.344 122.484 122.820 0.013 0.000 1.877 102 A HA -0.204 4.118 4.320 0.004 0.000 0.216 102 A C 2.717 180.243 177.584 -0.097 0.000 1.186 102 A CA 1.686 53.732 52.037 0.015 0.000 0.620 102 A CB -1.439 17.636 19.000 0.124 0.000 0.822 102 A HN 0.588 nan 8.150 nan 0.000 0.443 103 C N -0.905 118.380 119.300 -0.024 0.000 2.432 103 C HA -0.091 4.372 4.460 0.004 0.000 0.277 103 C C 3.007 177.897 174.990 -0.167 0.000 1.249 103 C CA 1.998 60.952 59.018 -0.106 0.000 1.725 103 C CB -1.541 26.237 27.740 0.064 0.000 2.028 103 C HN 0.638 nan 8.230 nan 0.000 0.477 104 T N 0.646 115.150 114.554 -0.083 0.000 2.635 104 T HA -0.180 4.172 4.350 0.004 0.000 0.267 104 T C 1.343 175.978 174.700 -0.108 0.000 1.040 104 T CA 2.101 64.158 62.100 -0.071 0.000 1.156 104 T CB -0.540 68.310 68.868 -0.030 0.000 0.863 104 T HN 0.558 nan 8.240 nan 0.000 0.430 105 D N 1.213 121.542 120.400 -0.118 0.000 2.123 105 D HA -0.061 4.582 4.640 0.004 0.000 0.196 105 D C 2.364 178.552 176.300 -0.187 0.000 0.992 105 D CA 1.368 55.294 54.000 -0.123 0.000 0.833 105 D CB -0.521 40.218 40.800 -0.101 0.000 0.954 105 D HN 0.423 nan 8.370 nan 0.000 0.455 106 A N 0.552 123.168 122.820 -0.340 0.000 1.902 106 A HA -0.122 4.200 4.320 0.004 0.000 0.217 106 A C 2.441 179.867 177.584 -0.264 0.000 1.181 106 A CA 0.947 52.717 52.037 -0.446 0.000 0.623 106 A CB -0.758 17.578 19.000 -1.107 0.000 0.818 106 A HN 0.217 nan 8.150 nan 0.000 0.443 107 L N -0.688 120.409 121.223 -0.210 0.000 2.046 107 L HA -0.183 4.160 4.340 0.004 0.000 0.208 107 L C 2.590 179.407 176.870 -0.089 0.000 1.077 107 L CA 1.070 55.842 54.840 -0.113 0.000 0.747 107 L CB -0.635 41.375 42.059 -0.082 0.000 0.896 107 L HN 0.362 nan 8.230 nan 0.000 0.432 108 L N -0.451 120.719 121.223 -0.089 0.000 1.994 108 L HA -0.218 4.125 4.340 0.004 0.000 0.208 108 L C 2.302 179.134 176.870 -0.064 0.000 1.071 108 L CA 1.187 55.986 54.840 -0.068 0.000 0.745 108 L CB -0.687 41.339 42.059 -0.056 0.000 0.892 108 L HN 0.273 nan 8.230 nan 0.000 0.431 109 D N -0.392 119.963 120.400 -0.075 0.000 2.178 109 D HA -0.154 4.488 4.640 0.004 0.000 0.201 109 D C 2.359 178.628 176.300 -0.052 0.000 0.980 109 D CA 1.661 55.623 54.000 -0.064 0.000 0.842 109 D CB -0.102 40.655 40.800 -0.072 0.000 0.948 109 D HN 0.356 nan 8.370 nan 0.000 0.472 110 S N -0.643 115.025 115.700 -0.053 0.000 2.461 110 S HA 0.119 4.591 4.470 0.004 0.000 0.228 110 S C 1.865 176.479 174.600 0.023 0.000 1.005 110 S CA 1.065 59.254 58.200 -0.020 0.000 0.942 110 S CB 0.028 63.216 63.200 -0.020 0.000 0.776 110 S HN 0.320 nan 8.310 nan 0.000 0.514 111 G N 0.587 109.389 108.800 0.004 0.000 2.162 111 G HA2 -0.273 3.689 3.960 0.004 0.000 0.260 111 G HA3 -0.273 3.689 3.960 0.004 0.000 0.260 111 G C 0.220 175.090 174.900 -0.050 0.000 0.976 111 G CA 0.555 45.679 45.100 0.041 0.000 0.655 111 G HN 0.821 nan 8.290 nan 0.000 0.533 112 T N 0.708 115.230 114.554 -0.054 0.000 2.856 112 T HA 0.478 4.831 4.350 0.004 0.000 0.306 112 T C 0.799 175.407 174.700 -0.154 0.000 1.062 112 T CA 1.112 63.159 62.100 -0.088 0.000 1.083 112 T CB 0.341 69.203 68.868 -0.009 0.000 0.984 112 T HN 0.282 nan 8.240 nan 0.000 0.542 113 T N 3.727 118.170 114.554 -0.186 0.000 2.733 113 T HA 0.501 4.854 4.350 0.004 0.000 0.294 113 T C -0.183 174.380 174.700 -0.228 0.000 0.956 113 T CA -0.713 61.222 62.100 -0.275 0.000 0.987 113 T CB 0.609 69.153 68.868 -0.541 0.000 0.920 113 T HN 0.670 nan 8.240 nan 0.000 0.470 114 S N 3.230 118.815 115.700 -0.191 0.000 2.513 114 S HA 0.812 5.285 4.470 0.004 0.000 0.299 114 S C -0.709 173.822 174.600 -0.116 0.000 1.087 114 S CA -0.937 57.192 58.200 -0.119 0.000 1.012 114 S CB 1.020 64.178 63.200 -0.070 0.000 1.044 114 S HN 0.589 nan 8.310 nan 0.000 0.485 115 I N 1.814 122.352 120.570 -0.053 0.000 2.499 115 I HA 0.563 4.735 4.170 0.004 0.000 0.288 115 I C -0.027 176.143 176.117 0.088 0.000 1.048 115 I CA -0.951 60.351 61.300 0.004 0.000 1.062 115 I CB 1.998 39.949 38.000 -0.081 0.000 1.238 115 I HN 0.914 nan 8.210 nan 0.000 0.426 116 A N 5.551 128.387 122.820 0.026 0.000 2.328 116 A HA 0.397 4.720 4.320 0.004 0.000 0.284 116 A C 0.481 178.058 177.584 -0.011 0.000 1.160 116 A CA -0.123 51.875 52.037 -0.065 0.000 0.818 116 A CB 0.094 19.067 19.000 -0.045 0.000 1.087 116 A HN 0.839 nan 8.150 nan 0.000 0.504 117 Y N 0.899 121.016 120.300 -0.304 0.000 2.165 117 Y HA -0.237 4.315 4.550 0.004 0.000 0.286 117 Y C 2.522 178.308 175.900 -0.189 0.000 1.155 117 Y CA 1.214 59.022 58.100 -0.486 0.000 1.164 117 Y CB 0.179 37.921 38.460 -1.196 0.000 0.978 117 Y HN 0.840 nan 8.280 nan 0.000 0.513 118 E N 0.482 120.767 120.200 0.141 0.000 2.482 118 E HA -0.094 4.258 4.350 0.004 0.000 0.196 118 E C 1.196 177.868 176.600 0.119 0.000 1.047 118 E CA 1.471 58.008 56.400 0.229 0.000 0.869 118 E CB -0.556 29.329 29.700 0.309 0.000 0.836 118 E HN 0.506 nan 8.360 nan 0.000 0.520 119 T N -2.074 112.524 114.554 0.073 0.000 3.044 119 T HA 0.268 4.621 4.350 0.004 0.000 0.260 119 T C 0.698 175.423 174.700 0.042 0.000 1.019 119 T CA -0.364 61.769 62.100 0.055 0.000 0.921 119 T CB 0.054 68.949 68.868 0.044 0.000 1.053 119 T HN -0.076 nan 8.240 nan 0.000 0.533 120 V N 2.360 122.291 119.914 0.029 0.000 2.599 120 V HA 0.252 4.374 4.120 0.004 0.000 0.300 120 V C -0.002 176.091 176.094 -0.001 0.000 1.034 120 V CA 0.360 62.650 62.300 -0.016 0.000 1.115 120 V CB 0.612 32.357 31.823 -0.129 0.000 0.934 120 V HN 0.622 nan 8.190 nan 0.000 0.485 121 Q N 3.292 123.106 119.800 0.024 0.000 2.296 121 Q HA 0.364 4.707 4.340 0.004 0.000 0.254 121 Q C -0.278 175.759 176.000 0.062 0.000 0.936 121 Q CA -0.569 55.261 55.803 0.045 0.000 0.834 121 Q CB 1.934 30.698 28.738 0.043 0.000 1.340 121 Q HN 0.907 nan 8.270 nan 0.000 0.428 122 T N -0.361 114.237 114.554 0.072 0.000 2.788 122 T HA 0.464 4.817 4.350 0.004 0.000 0.287 122 T C 1.156 175.890 174.700 0.056 0.000 1.007 122 T CA 0.082 62.228 62.100 0.077 0.000 1.005 122 T CB 1.186 70.104 68.868 0.083 0.000 1.012 122 T HN 0.630 nan 8.240 nan 0.000 0.530 123 A N 0.691 123.541 122.820 0.051 0.000 2.119 123 A HA 0.016 4.338 4.320 0.004 0.000 0.217 123 A C 1.843 179.447 177.584 0.034 0.000 1.153 123 A CA 1.133 53.194 52.037 0.040 0.000 0.692 123 A CB -0.855 18.166 19.000 0.035 0.000 0.799 123 A HN 0.948 nan 8.150 nan 0.000 0.458 124 D N -2.005 118.416 120.400 0.035 0.000 2.363 124 D HA 0.212 4.855 4.640 0.004 0.000 0.220 124 D C 1.256 177.575 176.300 0.030 0.000 0.994 124 D CA 1.107 55.125 54.000 0.029 0.000 0.890 124 D CB -0.471 40.346 40.800 0.028 0.000 0.906 124 D HN 0.719 nan 8.370 nan 0.000 0.530 125 G N -0.360 108.461 108.800 0.036 0.000 2.213 125 G HA2 -0.154 3.809 3.960 0.004 0.000 0.226 125 G HA3 -0.154 3.809 3.960 0.004 0.000 0.226 125 G C 0.563 175.487 174.900 0.040 0.000 0.992 125 G CA 0.189 45.311 45.100 0.035 0.000 0.632 125 G HN 0.809 nan 8.290 nan 0.000 0.511 126 A N 0.097 122.942 122.820 0.042 0.000 2.466 126 A HA 0.612 4.935 4.320 0.004 0.000 0.238 126 A C 0.516 178.132 177.584 0.054 0.000 1.074 126 A CA 0.586 52.651 52.037 0.047 0.000 0.774 126 A CB 0.208 19.236 19.000 0.047 0.000 1.015 126 A HN 0.987 nan 8.150 nan 0.000 0.498 127 L N 3.666 124.923 121.223 0.058 0.000 2.387 127 L HA 0.288 4.631 4.340 0.004 0.000 0.259 127 L C -1.478 175.430 176.870 0.063 0.000 1.050 127 L CA -1.365 53.511 54.840 0.061 0.000 0.922 127 L CB 1.641 43.746 42.059 0.075 0.000 1.280 127 L HN 0.620 nan 8.230 nan 0.000 0.449 128 P HA -0.074 nan 4.420 nan 0.000 0.230 128 P C 1.129 178.455 177.300 0.042 0.000 1.158 128 P CA 0.905 64.047 63.100 0.070 0.000 0.769 128 P CB 0.566 32.338 31.700 0.121 0.000 0.807 129 L N -1.797 119.424 121.223 -0.003 0.000 2.470 129 L HA 0.090 4.433 4.340 0.004 0.000 0.219 129 L C 2.362 179.289 176.870 0.096 0.000 1.071 129 L CA 0.067 54.858 54.840 -0.081 0.000 0.850 129 L CB -0.641 41.237 42.059 -0.302 0.000 1.040 129 L HN -0.074 nan 8.230 nan 0.000 0.475 130 L N 0.997 122.339 121.223 0.199 0.000 2.056 130 L HA -0.041 4.302 4.340 0.004 0.000 0.207 130 L C 2.672 179.650 176.870 0.180 0.000 1.078 130 L CA 1.933 56.955 54.840 0.304 0.000 0.749 130 L CB -0.694 41.505 42.059 0.232 0.000 0.901 130 L HN 0.149 nan 8.230 nan 0.000 0.433 131 A N 0.864 123.759 122.820 0.124 0.000 1.881 131 A HA -0.231 4.091 4.320 0.004 0.000 0.219 131 A C 0.084 177.728 177.584 0.100 0.000 1.215 131 A CA 2.576 54.672 52.037 0.099 0.000 0.648 131 A CB -2.445 16.605 19.000 0.083 0.000 0.832 131 A HN 0.510 nan 8.150 nan 0.000 0.455 132 P HA -0.165 nan 4.420 nan 0.000 0.216 132 P C 1.490 178.848 177.300 0.098 0.000 1.150 132 P CA 1.385 64.542 63.100 0.095 0.000 0.837 132 P CB -0.256 31.494 31.700 0.085 0.000 0.786 133 M N -0.590 119.077 119.600 0.113 0.000 2.200 133 M HA -0.017 4.466 4.480 0.004 0.000 0.265 133 M C 2.185 178.506 176.300 0.034 0.000 1.066 133 M CA 1.333 56.673 55.300 0.067 0.000 1.127 133 M CB -1.901 30.704 32.600 0.009 0.000 1.379 133 M HN -0.103 nan 8.290 nan 0.000 0.420 134 S N 0.661 116.389 115.700 0.047 0.000 2.382 134 S HA -0.145 4.327 4.470 0.004 0.000 0.228 134 S C 1.813 176.448 174.600 0.059 0.000 1.027 134 S CA 1.197 59.423 58.200 0.043 0.000 0.991 134 S CB -0.214 63.021 63.200 0.059 0.000 0.823 134 S HN 0.517 nan 8.310 nan 0.000 0.469 135 E N 0.546 120.793 120.200 0.080 0.000 2.051 135 E HA -0.119 4.233 4.350 0.004 0.000 0.192 135 E C 2.129 178.765 176.600 0.061 0.000 0.991 135 E CA 1.336 57.788 56.400 0.088 0.000 0.799 135 E CB -0.246 29.515 29.700 0.101 0.000 0.748 135 E HN 0.277 nan 8.360 nan 0.000 0.449 136 V N 1.355 121.305 119.914 0.060 0.000 2.295 136 V HA -0.264 3.859 4.120 0.004 0.000 0.246 136 V C 2.316 178.437 176.094 0.045 0.000 1.049 136 V CA 1.862 64.195 62.300 0.056 0.000 1.024 136 V CB -0.727 31.137 31.823 0.069 0.000 0.648 136 V HN 0.323 nan 8.190 nan 0.000 0.447 137 A N 0.534 123.376 122.820 0.036 0.000 1.898 137 A HA -0.047 4.275 4.320 0.004 0.000 0.216 137 A C 2.422 180.011 177.584 0.008 0.000 1.181 137 A CA 1.848 53.900 52.037 0.025 0.000 0.620 137 A CB -1.230 17.771 19.000 0.002 0.000 0.819 137 A HN 0.515 nan 8.150 nan 0.000 0.442 138 G N -0.303 108.501 108.800 0.007 0.000 2.446 138 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 138 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 138 G C 1.767 176.652 174.900 -0.026 0.000 1.168 138 G CA 0.942 46.037 45.100 -0.009 0.000 0.771 138 G HN 0.573 nan 8.290 nan 0.000 0.551 139 R N -0.175 120.317 120.500 -0.014 0.000 2.081 139 R HA 0.063 4.406 4.340 0.004 0.000 0.235 139 R C 2.663 178.952 176.300 -0.019 0.000 1.131 139 R CA 0.952 57.039 56.100 -0.023 0.000 0.960 139 R CB -0.556 29.740 30.300 -0.006 0.000 0.856 139 R HN 0.319 nan 8.270 nan 0.000 0.436 140 L N 0.354 121.577 121.223 -0.001 0.000 2.083 140 L HA -0.179 4.164 4.340 0.004 0.000 0.209 140 L C 2.722 179.565 176.870 -0.045 0.000 1.083 140 L CA 1.187 56.028 54.840 0.002 0.000 0.752 140 L CB -0.649 41.442 42.059 0.052 0.000 0.899 140 L HN 0.270 nan 8.230 nan 0.000 0.433 141 A N 0.070 122.856 122.820 -0.056 0.000 1.948 141 A HA -0.242 4.080 4.320 0.004 0.000 0.220 141 A C 2.517 180.040 177.584 -0.102 0.000 1.177 141 A CA 1.947 53.922 52.037 -0.104 0.000 0.636 141 A CB -0.652 18.304 19.000 -0.073 0.000 0.815 141 A HN 0.442 nan 8.150 nan 0.000 0.449 142 A N 0.177 122.955 122.820 -0.070 0.000 1.873 142 A HA -0.194 4.128 4.320 0.004 0.000 0.215 142 A C 2.234 179.794 177.584 -0.041 0.000 1.186 142 A CA 1.775 53.776 52.037 -0.059 0.000 0.616 142 A CB -0.675 18.289 19.000 -0.061 0.000 0.823 142 A HN 0.798 nan 8.150 nan 0.000 0.442 143 Q N 0.197 119.977 119.800 -0.033 0.000 2.172 143 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 143 Q C 1.773 177.780 176.000 0.011 0.000 0.964 143 Q CA 2.009 57.808 55.803 -0.007 0.000 0.855 143 Q CB -0.780 27.951 28.738 -0.010 0.000 0.918 143 Q HN 0.658 nan 8.270 nan 0.000 0.444 144 V N -1.430 118.457 119.914 -0.046 0.000 2.591 144 V HA 0.118 4.241 4.120 0.004 0.000 0.249 144 V C 2.204 178.316 176.094 0.030 0.000 1.053 144 V CA 1.423 63.702 62.300 -0.034 0.000 1.068 144 V CB -1.142 30.497 31.823 -0.306 0.000 0.689 144 V HN 0.366 nan 8.190 nan 0.000 0.462 145 G N 0.467 109.225 108.800 -0.070 0.000 2.446 145 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 145 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 145 G C 1.757 176.683 174.900 0.044 0.000 1.168 145 G CA 1.472 46.557 45.100 -0.025 0.000 0.771 145 G HN 0.891 nan 8.290 nan 0.000 0.551 146 A N -0.187 122.656 122.820 0.037 0.000 1.902 146 A HA -0.064 4.259 4.320 0.004 0.000 0.217 146 A C 2.217 179.836 177.584 0.059 0.000 1.181 146 A CA 1.727 53.786 52.037 0.037 0.000 0.623 146 A CB -0.732 18.285 19.000 0.029 0.000 0.818 146 A HN 0.477 nan 8.150 nan 0.000 0.443 147 Y N -0.144 120.135 120.300 -0.036 0.000 2.128 147 Y HA -0.262 4.291 4.550 0.004 0.000 0.284 147 Y C 2.503 178.312 175.900 -0.151 0.000 1.154 147 Y CA 2.320 60.361 58.100 -0.098 0.000 1.149 147 Y CB -0.139 38.243 38.460 -0.130 0.000 0.976 147 Y HN 0.487 nan 8.280 nan 0.000 0.505 148 H N -0.590 118.530 119.070 0.083 0.000 2.551 148 H HA 0.038 4.596 4.556 0.004 0.000 0.266 148 H C 2.000 177.310 175.328 -0.030 0.000 0.977 148 H CA 0.818 56.884 56.048 0.031 0.000 1.163 148 H CB 0.113 29.939 29.762 0.107 0.000 1.381 148 H HN 0.404 nan 8.280 nan 0.000 0.581 149 L N 0.411 121.656 121.223 0.036 0.000 2.465 149 L HA -0.026 4.317 4.340 0.004 0.000 0.224 149 L C 0.848 177.683 176.870 -0.058 0.000 1.145 149 L CA 0.245 55.080 54.840 -0.008 0.000 0.834 149 L CB -0.113 41.938 42.059 -0.013 0.000 0.944 149 L HN 0.141 nan 8.230 nan 0.000 0.451 150 M N -0.734 118.786 119.600 -0.133 0.000 2.245 150 M HA -0.025 4.457 4.480 0.004 0.000 0.344 150 M C 1.402 177.631 176.300 -0.120 0.000 1.170 150 M CA 0.079 55.281 55.300 -0.163 0.000 1.135 150 M CB 0.953 33.375 32.600 -0.298 0.000 1.574 150 M HN -0.117 nan 8.290 nan 0.000 0.452 151 R N 1.347 121.795 120.500 -0.086 0.000 2.120 151 R HA -0.112 4.230 4.340 0.004 0.000 0.234 151 R C 1.886 178.151 176.300 -0.059 0.000 1.123 151 R CA 2.313 58.380 56.100 -0.055 0.000 0.975 151 R CB -0.731 29.544 30.300 -0.042 0.000 0.866 151 R HN 0.894 nan 8.270 nan 0.000 0.446 152 T N -2.042 112.457 114.554 -0.092 0.000 3.007 152 T HA -0.034 4.318 4.350 0.004 0.000 0.270 152 T C 1.026 175.673 174.700 -0.087 0.000 1.107 152 T CA 0.609 62.658 62.100 -0.085 0.000 1.118 152 T CB -0.055 68.748 68.868 -0.108 0.000 0.889 152 T HN 0.125 nan 8.240 nan 0.000 0.506 153 Q N 0.526 120.254 119.800 -0.120 0.000 2.220 153 Q HA 0.375 4.718 4.340 0.004 0.000 0.205 153 Q C 1.639 177.666 176.000 0.045 0.000 0.865 153 Q CA 0.498 56.264 55.803 -0.062 0.000 0.960 153 Q CB 0.340 28.957 28.738 -0.202 0.000 1.097 153 Q HN 0.733 nan 8.270 nan 0.000 0.493 154 G N -0.021 108.792 108.800 0.021 0.000 2.176 154 G HA2 -0.235 3.727 3.960 0.004 0.000 0.253 154 G HA3 -0.235 3.727 3.960 0.004 0.000 0.253 154 G C 0.546 175.469 174.900 0.038 0.000 0.979 154 G CA -0.044 45.081 45.100 0.041 0.000 0.641 154 G HN 0.597 nan 8.290 nan 0.000 0.530 155 G N -1.054 107.760 108.800 0.024 0.000 2.621 155 G HA2 0.472 4.434 3.960 0.004 0.000 0.271 155 G HA3 0.472 4.434 3.960 0.004 0.000 0.271 155 G C 0.850 175.749 174.900 -0.001 0.000 1.236 155 G CA 0.381 45.493 45.100 0.019 0.000 0.958 155 G HN 0.409 nan 8.290 nan 0.000 0.512 156 R N -0.648 119.850 120.500 -0.003 0.000 2.152 156 R HA 0.022 4.364 4.340 0.004 0.000 0.232 156 R C 1.610 177.898 176.300 -0.019 0.000 1.117 156 R CA 1.242 57.336 56.100 -0.010 0.000 0.981 156 R CB -0.363 29.930 30.300 -0.012 0.000 0.870 156 R HN 1.164 nan 8.270 nan 0.000 0.451 157 G N -0.094 108.689 108.800 -0.029 0.000 2.303 157 G HA2 -0.187 3.776 3.960 0.004 0.000 0.260 157 G HA3 -0.187 3.776 3.960 0.004 0.000 0.260 157 G C -0.603 174.277 174.900 -0.033 0.000 1.106 157 G CA 0.050 45.129 45.100 -0.037 0.000 0.900 157 G HN 0.179 nan 8.290 nan 0.000 0.495 158 V N 0.629 120.524 119.914 -0.033 0.000 2.540 158 V HA 0.686 4.809 4.120 0.004 0.000 0.302 158 V C 0.429 176.505 176.094 -0.031 0.000 1.035 158 V CA -1.156 61.127 62.300 -0.028 0.000 0.873 158 V CB 1.825 33.633 31.823 -0.025 0.000 0.992 158 V HN 0.510 nan 8.190 nan 0.000 0.428 159 L N 5.607 126.814 121.223 -0.027 0.000 2.367 159 L HA 0.289 4.631 4.340 0.004 0.000 0.275 159 L C 1.309 178.167 176.870 -0.021 0.000 1.129 159 L CA 0.373 55.198 54.840 -0.025 0.000 0.839 159 L CB 0.887 42.934 42.059 -0.021 0.000 1.133 159 L HN 0.633 nan 8.230 nan 0.000 0.453 160 M N 3.654 123.242 119.600 -0.020 0.000 2.204 160 M HA -0.211 4.271 4.480 0.004 0.000 0.255 160 M C 1.589 177.878 176.300 -0.018 0.000 1.073 160 M CA 2.338 57.627 55.300 -0.019 0.000 1.084 160 M CB -1.756 30.834 32.600 -0.017 0.000 1.289 160 M HN 0.843 nan 8.290 nan 0.000 0.419 161 G N -1.358 107.433 108.800 -0.014 0.000 2.985 161 G HA2 0.381 4.344 3.960 0.004 0.000 0.209 161 G HA3 0.381 4.344 3.960 0.004 0.000 0.209 161 G C 0.898 175.792 174.900 -0.009 0.000 1.165 161 G CA 0.595 45.689 45.100 -0.011 0.000 0.776 161 G HN 0.860 nan 8.290 nan 0.000 0.541 162 G N -0.761 108.032 108.800 -0.012 0.000 2.622 162 G HA2 0.058 4.020 3.960 0.004 0.000 0.272 162 G HA3 0.058 4.020 3.960 0.004 0.000 0.272 162 G C 0.127 175.022 174.900 -0.008 0.000 1.308 162 G CA 0.843 45.936 45.100 -0.010 0.000 0.919 162 G HN 1.551 nan 8.290 nan 0.000 0.565 163 V N -4.366 115.544 119.914 -0.007 0.000 3.181 163 V HA 0.833 4.956 4.120 0.004 0.000 0.308 163 V C -2.656 173.436 176.094 -0.003 0.000 1.214 163 V CA -1.935 60.362 62.300 -0.004 0.000 1.053 163 V CB 1.687 33.507 31.823 -0.005 0.000 1.069 163 V HN 0.806 nan 8.190 nan 0.000 0.441 164 P HA 0.345 nan 4.420 nan 0.000 0.261 164 P C 0.934 178.234 177.300 -0.001 0.000 1.183 164 P CA 2.031 65.132 63.100 0.000 0.000 0.761 164 P CB 0.494 32.195 31.700 0.001 0.000 0.785 165 G N 1.305 110.105 108.800 -0.000 0.000 2.234 165 G HA2 -0.185 3.778 3.960 0.004 0.000 0.235 165 G HA3 -0.185 3.778 3.960 0.004 0.000 0.235 165 G C -0.084 174.814 174.900 -0.003 0.000 0.997 165 G CA -0.098 45.002 45.100 -0.001 0.000 0.623 165 G HN 0.562 nan 8.290 nan 0.000 0.514 166 V N 1.887 121.798 119.914 -0.004 0.000 2.588 166 V HA 0.534 4.657 4.120 0.004 0.000 0.304 166 V C 0.387 176.476 176.094 -0.007 0.000 1.042 166 V CA -0.498 61.798 62.300 -0.006 0.000 0.877 166 V CB 1.797 33.616 31.823 -0.008 0.000 0.996 166 V HN 0.603 nan 8.190 nan 0.000 0.425 167 E N 5.929 126.123 120.200 -0.009 0.000 2.384 167 E HA 0.300 4.652 4.350 0.004 0.000 0.266 167 E C -2.492 174.100 176.600 -0.013 0.000 1.012 167 E CA -1.204 55.189 56.400 -0.011 0.000 0.901 167 E CB 0.641 30.332 29.700 -0.014 0.000 0.967 167 E HN 0.406 nan 8.360 nan 0.000 0.435 168 P HA 0.127 nan 4.420 nan 0.000 0.275 168 P C -0.827 176.460 177.300 -0.020 0.000 1.266 168 P CA -0.508 62.584 63.100 -0.015 0.000 0.793 168 P CB 0.503 32.196 31.700 -0.011 0.000 1.074 169 A N 0.373 123.179 122.820 -0.023 0.000 2.445 169 A HA 0.139 4.462 4.320 0.004 0.000 0.242 169 A C 0.254 177.819 177.584 -0.032 0.000 1.075 169 A CA 0.124 52.145 52.037 -0.028 0.000 0.777 169 A CB -0.443 18.540 19.000 -0.028 0.000 1.013 169 A HN 0.547 nan 8.150 nan 0.000 0.493 170 D N 1.926 122.304 120.400 -0.038 0.000 2.373 170 D HA 0.425 5.067 4.640 0.004 0.000 0.227 170 D C -1.129 175.142 176.300 -0.047 0.000 1.091 170 D CA -0.043 53.929 54.000 -0.046 0.000 0.840 170 D CB 1.174 41.944 40.800 -0.051 0.000 1.060 170 D HN 0.137 nan 8.370 nan 0.000 0.502 171 V N 4.161 124.047 119.914 -0.046 0.000 2.417 171 V HA 0.321 4.443 4.120 0.004 0.000 0.291 171 V C 0.297 176.366 176.094 -0.043 0.000 1.024 171 V CA -0.836 61.436 62.300 -0.046 0.000 0.861 171 V CB 1.807 33.601 31.823 -0.048 0.000 0.985 171 V HN 0.324 nan 8.190 nan 0.000 0.436 172 V N 5.738 125.627 119.914 -0.043 0.000 2.417 172 V HA 0.468 4.591 4.120 0.004 0.000 0.291 172 V C -0.171 175.913 176.094 -0.018 0.000 1.024 172 V CA -0.530 61.751 62.300 -0.031 0.000 0.861 172 V CB 1.924 33.724 31.823 -0.038 0.000 0.985 172 V HN 0.625 nan 8.190 nan 0.000 0.436 173 V N 6.525 126.434 119.914 -0.007 0.000 2.417 173 V HA 0.495 4.617 4.120 0.004 0.000 0.291 173 V C -0.140 175.966 176.094 0.019 0.000 1.024 173 V CA -0.443 61.859 62.300 0.004 0.000 0.861 173 V CB 1.725 33.544 31.823 -0.008 0.000 0.985 173 V HN 0.685 nan 8.190 nan 0.000 0.436 174 I N 4.530 125.121 120.570 0.035 0.000 2.307 174 I HA 0.734 4.907 4.170 0.004 0.000 0.289 174 I C 0.681 176.812 176.117 0.022 0.000 1.021 174 I CA -0.051 61.270 61.300 0.034 0.000 1.224 174 I CB 1.159 39.198 38.000 0.064 0.000 1.376 174 I HN 0.872 nan 8.210 nan 0.000 0.470 175 G N 4.376 113.187 108.800 0.019 0.000 3.363 175 G HA2 0.171 4.134 3.960 0.004 0.000 0.685 175 G HA3 0.171 4.134 3.960 0.004 0.000 0.685 175 G C -0.382 174.545 174.900 0.045 0.000 1.199 175 G CA -0.336 44.778 45.100 0.024 0.000 0.946 175 G HN 0.870 nan 8.290 nan 0.000 0.558 176 A N 1.471 124.326 122.820 0.058 0.000 2.637 176 A HA 0.787 5.109 4.320 0.004 0.000 0.293 176 A C 1.405 179.051 177.584 0.102 0.000 1.216 176 A CA 1.183 53.276 52.037 0.093 0.000 0.956 176 A CB -0.104 18.951 19.000 0.092 0.000 1.174 176 A HN 2.046 nan 8.150 nan 0.000 0.525 177 G N -0.775 108.075 108.800 0.085 0.000 2.582 177 G HA2 0.338 4.301 3.960 0.004 0.000 0.232 177 G HA3 0.338 4.301 3.960 0.004 0.000 0.232 177 G C 1.032 176.006 174.900 0.123 0.000 1.458 177 G CA 0.770 45.918 45.100 0.080 0.000 1.062 177 G HN 0.146 nan 8.290 nan 0.000 0.566 178 T N 1.010 115.628 114.554 0.107 0.000 2.622 178 T HA -0.131 4.221 4.350 0.004 0.000 0.266 178 T C 2.761 177.561 174.700 0.167 0.000 1.047 178 T CA 2.238 64.427 62.100 0.148 0.000 1.159 178 T CB -0.619 68.315 68.868 0.109 0.000 0.863 178 T HN 0.569 nan 8.240 nan 0.000 0.422 179 A N 1.414 124.293 122.820 0.099 0.000 1.877 179 A HA 0.134 4.456 4.320 0.004 0.000 0.216 179 A C 2.660 180.279 177.584 0.057 0.000 1.186 179 A CA 1.923 53.998 52.037 0.064 0.000 0.620 179 A CB -1.470 17.545 19.000 0.025 0.000 0.822 179 A HN 0.520 nan 8.150 nan 0.000 0.443 180 G N -1.254 107.587 108.800 0.067 0.000 2.446 180 G HA2 -0.328 3.634 3.960 0.004 0.000 0.217 180 G HA3 -0.328 3.634 3.960 0.004 0.000 0.217 180 G C 1.562 176.508 174.900 0.076 0.000 1.168 180 G CA 1.413 46.547 45.100 0.057 0.000 0.771 180 G HN 0.659 nan 8.290 nan 0.000 0.551 181 Y N 1.982 122.301 120.300 0.032 0.000 2.114 181 Y HA -0.186 4.366 4.550 0.004 0.000 0.282 181 Y C 2.628 178.558 175.900 0.049 0.000 1.165 181 Y CA 2.221 60.354 58.100 0.056 0.000 1.148 181 Y CB -0.431 38.084 38.460 0.092 0.000 0.972 181 Y HN 0.159 nan 8.280 nan 0.000 0.504 182 N N 0.429 119.031 118.700 -0.162 0.000 2.166 182 N HA -0.169 4.574 4.740 0.004 0.000 0.186 182 N C 1.960 177.355 175.510 -0.191 0.000 1.019 182 N CA 1.325 54.227 53.050 -0.246 0.000 0.856 182 N CB -0.404 38.068 38.487 -0.025 0.000 0.993 182 N HN 0.560 nan 8.380 nan 0.000 0.426 183 A N 1.226 123.978 122.820 -0.113 0.000 1.898 183 A HA 0.071 4.394 4.320 0.004 0.000 0.216 183 A C 2.409 179.908 177.584 -0.141 0.000 1.181 183 A CA 1.644 53.621 52.037 -0.100 0.000 0.620 183 A CB -0.693 18.271 19.000 -0.061 0.000 0.819 183 A HN 0.306 nan 8.150 nan 0.000 0.442 184 A N 0.087 122.808 122.820 -0.164 0.000 1.908 184 A HA -0.198 4.124 4.320 0.004 0.000 0.218 184 A C 2.256 179.635 177.584 -0.342 0.000 1.181 184 A CA 1.923 53.830 52.037 -0.217 0.000 0.627 184 A CB -0.538 18.346 19.000 -0.195 0.000 0.818 184 A HN 0.603 nan 8.150 nan 0.000 0.445 185 R N -0.487 119.759 120.500 -0.424 0.000 2.081 185 R HA -0.120 4.223 4.340 0.004 0.000 0.235 185 R C 1.731 177.895 176.300 -0.227 0.000 1.131 185 R CA 1.899 57.745 56.100 -0.423 0.000 0.960 185 R CB -0.297 29.759 30.300 -0.407 0.000 0.856 185 R HN 0.417 nan 8.270 nan 0.000 0.436 186 I N 1.148 121.612 120.570 -0.177 0.000 2.286 186 I HA -0.081 4.092 4.170 0.004 0.000 0.245 186 I C 2.579 178.639 176.117 -0.095 0.000 1.104 186 I CA 1.272 62.511 61.300 -0.103 0.000 1.397 186 I CB -1.590 36.365 38.000 -0.076 0.000 1.072 186 I HN 0.302 nan 8.210 nan 0.000 0.417 187 A N 1.194 123.946 122.820 -0.113 0.000 1.883 187 A HA -0.290 4.032 4.320 0.004 0.000 0.217 187 A C 2.191 179.718 177.584 -0.096 0.000 1.186 187 A CA 2.361 54.342 52.037 -0.093 0.000 0.624 187 A CB -1.138 17.805 19.000 -0.094 0.000 0.822 187 A HN 0.498 nan 8.150 nan 0.000 0.444 188 N N -0.209 118.403 118.700 -0.147 0.000 2.166 188 N HA -0.062 4.680 4.740 0.004 0.000 0.186 188 N C 1.711 177.175 175.510 -0.076 0.000 1.019 188 N CA 1.872 54.839 53.050 -0.140 0.000 0.856 188 N CB -0.530 37.791 38.487 -0.277 0.000 0.993 188 N HN 0.312 nan 8.380 nan 0.000 0.426 189 G N -0.053 108.707 108.800 -0.065 0.000 2.448 189 G HA2 -0.186 3.776 3.960 0.004 0.000 0.219 189 G HA3 -0.186 3.776 3.960 0.004 0.000 0.219 189 G C 1.306 176.197 174.900 -0.016 0.000 1.127 189 G CA 0.582 45.671 45.100 -0.019 0.000 0.766 189 G HN 0.350 nan 8.290 nan 0.000 0.552 190 M N 0.218 119.801 119.600 -0.028 0.000 2.659 190 M HA 0.209 4.692 4.480 0.004 0.000 0.243 190 M C 1.913 178.202 176.300 -0.017 0.000 1.111 190 M CA 0.801 56.089 55.300 -0.020 0.000 1.070 190 M CB 0.360 32.947 32.600 -0.023 0.000 1.525 190 M HN 0.368 nan 8.290 nan 0.000 0.517 191 G N 0.418 109.207 108.800 -0.019 0.000 2.175 191 G HA2 -0.198 3.764 3.960 0.004 0.000 0.244 191 G HA3 -0.198 3.764 3.960 0.004 0.000 0.244 191 G C 0.244 175.135 174.900 -0.016 0.000 0.982 191 G CA -0.046 45.046 45.100 -0.013 0.000 0.641 191 G HN 0.687 nan 8.290 nan 0.000 0.527 192 A N 0.262 123.066 122.820 -0.027 0.000 2.425 192 A HA 0.599 4.922 4.320 0.004 0.000 0.242 192 A C 0.837 178.409 177.584 -0.020 0.000 1.077 192 A CA 1.230 53.251 52.037 -0.027 0.000 0.781 192 A CB 0.219 19.197 19.000 -0.038 0.000 1.020 192 A HN 0.870 nan 8.150 nan 0.000 0.494 193 T N 2.022 116.569 114.554 -0.012 0.000 2.727 193 T HA 0.423 4.775 4.350 0.004 0.000 0.295 193 T C -0.145 174.554 174.700 -0.001 0.000 0.915 193 T CA -0.088 62.018 62.100 0.009 0.000 1.066 193 T CB 0.012 68.874 68.868 -0.010 0.000 0.891 193 T HN 0.401 nan 8.240 nan 0.000 0.516 194 V N 4.359 124.290 119.914 0.027 0.000 2.459 194 V HA 0.487 4.610 4.120 0.004 0.000 0.295 194 V C 0.342 176.470 176.094 0.057 0.000 1.029 194 V CA -0.749 61.549 62.300 -0.004 0.000 0.874 194 V CB 1.875 33.654 31.823 -0.074 0.000 0.985 194 V HN 0.887 nan 8.190 nan 0.000 0.438 195 T N 4.167 118.735 114.554 0.022 0.000 2.809 195 T HA 0.564 4.916 4.350 0.004 0.000 0.284 195 T C -0.442 174.274 174.700 0.028 0.000 0.992 195 T CA -0.394 61.736 62.100 0.050 0.000 0.957 195 T CB 1.593 70.466 68.868 0.008 0.000 0.942 195 T HN 0.343 nan 8.240 nan 0.000 0.439 196 V N 4.823 124.765 119.914 0.046 0.000 2.435 196 V HA 0.520 4.643 4.120 0.004 0.000 0.290 196 V C -0.430 175.693 176.094 0.048 0.000 1.030 196 V CA -0.829 61.495 62.300 0.039 0.000 0.881 196 V CB 1.292 33.143 31.823 0.046 0.000 0.983 196 V HN 0.677 nan 8.190 nan 0.000 0.445 197 L N 4.549 125.790 121.223 0.030 0.000 2.334 197 L HA 0.743 5.086 4.340 0.004 0.000 0.276 197 L C -0.224 176.647 176.870 0.001 0.000 1.014 197 L CA 0.166 55.015 54.840 0.015 0.000 0.815 197 L CB 1.670 43.724 42.059 -0.007 0.000 1.268 197 L HN 0.636 nan 8.230 nan 0.000 0.428 198 D N 0.491 120.880 120.400 -0.018 0.000 2.623 198 D HA 0.325 4.968 4.640 0.004 0.000 0.241 198 D C 0.206 176.443 176.300 -0.105 0.000 1.241 198 D CA -0.417 53.565 54.000 -0.031 0.000 0.788 198 D CB 2.111 42.929 40.800 0.029 0.000 1.413 198 D HN 0.456 nan 8.370 nan 0.000 0.429 199 I N -0.829 119.674 120.570 -0.112 0.000 3.728 199 I HA 0.259 4.432 4.170 0.004 0.000 0.307 199 I C 0.655 176.842 176.117 0.117 0.000 1.276 199 I CA -0.112 61.105 61.300 -0.139 0.000 1.285 199 I CB -0.039 37.890 38.000 -0.118 0.000 1.038 199 I HN -0.039 nan 8.210 nan 0.000 0.445 200 N N 2.360 121.114 118.700 0.089 0.000 2.469 200 N HA 0.306 5.048 4.740 0.004 0.000 0.239 200 N C 0.689 176.274 175.510 0.126 0.000 1.053 200 N CA -0.122 52.992 53.050 0.105 0.000 0.937 200 N CB 0.855 39.381 38.487 0.065 0.000 1.163 200 N HN 0.286 nan 8.380 nan 0.000 0.509 201 I N 1.264 121.927 120.570 0.155 0.000 2.546 201 I HA -0.166 4.007 4.170 0.004 0.000 0.255 201 I C 1.167 177.336 176.117 0.086 0.000 1.163 201 I CA 0.503 61.887 61.300 0.141 0.000 1.457 201 I CB 0.062 38.124 38.000 0.105 0.000 1.092 201 I HN 0.404 nan 8.210 nan 0.000 0.434 202 D N 1.410 121.850 120.400 0.067 0.000 2.182 202 D HA -0.156 4.487 4.640 0.004 0.000 0.201 202 D C 2.105 178.433 176.300 0.048 0.000 0.986 202 D CA 1.063 55.091 54.000 0.047 0.000 0.847 202 D CB -0.055 40.766 40.800 0.035 0.000 0.942 202 D HN 0.294 nan 8.370 nan 0.000 0.467 203 K N 0.432 120.866 120.400 0.058 0.000 2.155 203 K HA -0.001 4.322 4.320 0.004 0.000 0.203 203 K C 2.381 179.028 176.600 0.077 0.000 1.052 203 K CA 0.162 56.484 56.287 0.057 0.000 0.948 203 K CB -0.188 32.347 32.500 0.059 0.000 0.728 203 K HN 0.267 nan 8.250 nan 0.000 0.448 204 L N 0.555 121.831 121.223 0.088 0.000 2.083 204 L HA -0.146 4.197 4.340 0.004 0.000 0.209 204 L C 2.555 179.478 176.870 0.087 0.000 1.083 204 L CA 1.231 56.130 54.840 0.098 0.000 0.752 204 L CB -0.457 41.669 42.059 0.110 0.000 0.899 204 L HN 0.155 nan 8.230 nan 0.000 0.433 205 R N -0.061 120.479 120.500 0.068 0.000 2.092 205 R HA -0.162 4.181 4.340 0.004 0.000 0.231 205 R C 2.309 178.639 176.300 0.050 0.000 1.119 205 R CA 1.222 57.353 56.100 0.053 0.000 0.970 205 R CB -0.307 30.015 30.300 0.036 0.000 0.864 205 R HN 0.510 nan 8.270 nan 0.000 0.440 206 Q N 0.621 120.449 119.800 0.047 0.000 2.050 206 Q HA -0.126 4.216 4.340 0.004 0.000 0.202 206 Q C 2.235 178.287 176.000 0.088 0.000 0.980 206 Q CA 1.278 57.101 55.803 0.033 0.000 0.840 206 Q CB -0.139 28.598 28.738 -0.002 0.000 0.898 206 Q HN 0.330 nan 8.270 nan 0.000 0.424 207 L N 0.410 121.727 121.223 0.155 0.000 2.083 207 L HA -0.210 4.132 4.340 0.004 0.000 0.209 207 L C 2.035 179.064 176.870 0.265 0.000 1.083 207 L CA 1.184 56.198 54.840 0.290 0.000 0.752 207 L CB -0.256 41.955 42.059 0.254 0.000 0.899 207 L HN 0.282 nan 8.230 nan 0.000 0.433 208 D N -0.248 120.241 120.400 0.148 0.000 2.097 208 D HA -0.163 4.480 4.640 0.004 0.000 0.197 208 D C 2.168 178.518 176.300 0.083 0.000 0.984 208 D CA 1.293 55.356 54.000 0.106 0.000 0.826 208 D CB 0.166 41.005 40.800 0.066 0.000 0.973 208 D HN 0.241 nan 8.370 nan 0.000 0.460 209 A N 0.463 123.315 122.820 0.054 0.000 1.877 209 A HA -0.183 4.139 4.320 0.004 0.000 0.216 209 A C 2.137 179.705 177.584 -0.026 0.000 1.186 209 A CA 1.604 53.647 52.037 0.011 0.000 0.620 209 A CB -0.726 18.272 19.000 -0.004 0.000 0.822 209 A HN 0.306 nan 8.150 nan 0.000 0.443 210 E N -1.552 118.616 120.200 -0.053 0.000 2.153 210 E HA -0.136 4.216 4.350 0.004 0.000 0.194 210 E C 0.336 176.630 176.600 -0.509 0.000 0.988 210 E CA 1.053 57.283 56.400 -0.283 0.000 0.811 210 E CB -0.134 29.349 29.700 -0.362 0.000 0.746 210 E HN 0.733 nan 8.360 nan 0.000 0.466 211 F N -0.927 119.047 119.950 0.040 0.000 2.735 211 F HA 0.212 4.742 4.527 0.004 0.000 0.304 211 F C 0.217 176.014 175.800 -0.005 0.000 1.119 211 F CA -0.583 57.429 58.000 0.020 0.000 1.280 211 F CB 0.183 39.194 39.000 0.019 0.000 0.994 211 F HN -0.072 nan 8.300 nan 0.000 0.520 212 C N 1.011 120.359 119.300 0.080 0.000 3.989 212 C HA -0.100 4.362 4.460 0.004 0.000 0.297 212 C C 1.887 176.899 174.990 0.036 0.000 1.435 212 C CA 0.241 59.285 59.018 0.044 0.000 2.040 212 C CB -2.352 25.404 27.740 0.027 0.000 1.308 212 C HN 1.124 nan 8.230 nan 0.000 0.704 213 G N -0.470 108.354 108.800 0.041 0.000 2.179 213 G HA2 -0.396 3.566 3.960 0.004 0.000 0.260 213 G HA3 -0.396 3.566 3.960 0.004 0.000 0.260 213 G C 0.949 175.769 174.900 -0.132 0.000 0.977 213 G CA 1.030 46.106 45.100 -0.040 0.000 0.641 213 G HN 0.769 nan 8.290 nan 0.000 0.533 214 R N 0.139 120.620 120.500 -0.030 0.000 2.081 214 R HA 0.147 4.489 4.340 0.004 0.000 0.235 214 R C 1.213 177.427 176.300 -0.144 0.000 1.131 214 R CA 1.025 57.084 56.100 -0.068 0.000 0.960 214 R CB -0.198 30.129 30.300 0.046 0.000 0.856 214 R HN 0.479 nan 8.270 nan 0.000 0.436 215 I N 2.248 122.761 120.570 -0.095 0.000 2.363 215 I HA 0.030 4.202 4.170 0.004 0.000 0.292 215 I C -0.303 175.766 176.117 -0.080 0.000 1.075 215 I CA -0.316 60.917 61.300 -0.112 0.000 1.333 215 I CB 0.743 38.602 38.000 -0.236 0.000 1.415 215 I HN 0.223 nan 8.210 nan 0.000 0.502 216 H N 3.646 122.715 119.070 -0.003 0.000 2.815 216 H HA 0.199 4.757 4.556 0.004 0.000 0.350 216 H C 0.390 175.735 175.328 0.029 0.000 1.080 216 H CA 0.175 56.234 56.048 0.019 0.000 1.433 216 H CB 0.522 30.291 29.762 0.011 0.000 1.432 216 H HN 0.566 nan 8.280 nan 0.000 0.592 217 T N 1.615 116.259 114.554 0.150 0.000 2.861 217 T HA 0.674 5.027 4.350 0.004 0.000 0.287 217 T C -0.328 174.447 174.700 0.126 0.000 1.003 217 T CA -1.318 60.853 62.100 0.120 0.000 0.977 217 T CB 1.701 70.632 68.868 0.105 0.000 0.996 217 T HN 0.407 nan 8.240 nan 0.000 0.448 218 R N 1.853 122.422 120.500 0.115 0.000 2.574 218 R HA 0.256 4.598 4.340 0.004 0.000 0.288 218 R C -1.204 175.184 176.300 0.147 0.000 1.004 218 R CA -0.806 55.372 56.100 0.129 0.000 0.895 218 R CB 1.821 32.181 30.300 0.098 0.000 1.191 218 R HN 0.905 nan 8.270 nan 0.000 0.444 219 Y N 1.430 121.760 120.300 0.050 0.000 2.810 219 Y HA -0.108 4.444 4.550 0.004 0.000 0.332 219 Y C 0.589 176.518 175.900 0.050 0.000 1.243 219 Y CA 0.998 59.125 58.100 0.045 0.000 1.537 219 Y CB 0.669 39.152 38.460 0.038 0.000 1.265 219 Y HN 0.469 nan 8.280 nan 0.000 0.572 220 S N 5.211 120.556 115.700 -0.592 0.000 2.400 220 S HA 0.327 4.800 4.470 0.004 0.000 0.295 220 S C -0.683 173.657 174.600 -0.433 0.000 1.113 220 S CA -0.314 57.665 58.200 -0.369 0.000 1.064 220 S CB -0.655 62.389 63.200 -0.261 0.000 0.990 220 S HN 0.715 nan 8.310 nan 0.000 0.502 221 S N 3.575 119.185 115.700 -0.150 0.000 2.634 221 S HA 0.766 5.239 4.470 0.004 0.000 0.296 221 S C 1.174 175.798 174.600 0.040 0.000 1.104 221 S CA -0.418 57.766 58.200 -0.027 0.000 0.920 221 S CB 1.277 64.542 63.200 0.108 0.000 1.111 221 S HN 0.654 nan 8.310 nan 0.000 0.493 222 A N 0.652 123.511 122.820 0.066 0.000 1.917 222 A HA -0.094 4.228 4.320 0.004 0.000 0.219 222 A C 1.837 179.485 177.584 0.107 0.000 1.182 222 A CA 1.923 54.004 52.037 0.074 0.000 0.633 222 A CB -1.495 17.552 19.000 0.077 0.000 0.819 222 A HN 0.994 nan 8.150 nan 0.000 0.448 223 Y N 0.225 120.531 120.300 0.010 0.000 2.145 223 Y HA -0.176 4.376 4.550 0.004 0.000 0.286 223 Y C 2.509 178.412 175.900 0.006 0.000 1.145 223 Y CA 2.059 60.164 58.100 0.009 0.000 1.148 223 Y CB 0.031 38.503 38.460 0.019 0.000 0.981 223 Y HN 0.288 nan 8.280 nan 0.000 0.507 224 E N 0.373 120.711 120.200 0.230 0.000 2.110 224 E HA -0.217 4.135 4.350 0.004 0.000 0.193 224 E C 2.270 178.890 176.600 0.032 0.000 0.988 224 E CA 1.152 57.631 56.400 0.131 0.000 0.804 224 E CB -0.553 29.222 29.700 0.125 0.000 0.745 224 E HN 0.564 nan 8.360 nan 0.000 0.458 225 L N 1.306 122.543 121.223 0.022 0.000 2.056 225 L HA -0.164 4.178 4.340 0.004 0.000 0.207 225 L C 2.565 179.417 176.870 -0.030 0.000 1.078 225 L CA 1.599 56.437 54.840 -0.004 0.000 0.749 225 L CB -0.201 41.860 42.059 0.003 0.000 0.901 225 L HN 0.145 nan 8.230 nan 0.000 0.433 226 E N -0.789 119.381 120.200 -0.050 0.000 2.107 226 E HA -0.146 4.206 4.350 0.004 0.000 0.191 226 E C 2.012 178.542 176.600 -0.116 0.000 0.982 226 E CA 1.076 57.426 56.400 -0.083 0.000 0.809 226 E CB -0.508 29.135 29.700 -0.095 0.000 0.756 226 E HN 0.472 nan 8.360 nan 0.000 0.459 227 G N 1.399 110.113 108.800 -0.144 0.000 2.446 227 G HA2 -0.266 3.696 3.960 0.004 0.000 0.217 227 G HA3 -0.266 3.696 3.960 0.004 0.000 0.217 227 G C 1.770 176.622 174.900 -0.080 0.000 1.168 227 G CA 1.290 46.314 45.100 -0.127 0.000 0.771 227 G HN 0.453 nan 8.290 nan 0.000 0.551 228 A N -0.038 122.747 122.820 -0.058 0.000 1.898 228 A HA 0.124 4.446 4.320 0.004 0.000 0.216 228 A C 2.596 180.145 177.584 -0.058 0.000 1.181 228 A CA 1.755 53.762 52.037 -0.049 0.000 0.620 228 A CB -0.601 18.381 19.000 -0.031 0.000 0.819 228 A HN 0.255 nan 8.150 nan 0.000 0.442 229 V N 0.230 120.107 119.914 -0.062 0.000 2.427 229 V HA -0.243 3.879 4.120 0.004 0.000 0.248 229 V C 2.351 178.405 176.094 -0.067 0.000 1.051 229 V CA 2.233 64.488 62.300 -0.074 0.000 1.048 229 V CB -0.634 31.138 31.823 -0.084 0.000 0.666 229 V HN 0.535 nan 8.190 nan 0.000 0.456 230 K N -0.179 120.186 120.400 -0.060 0.000 2.280 230 K HA -0.102 4.221 4.320 0.004 0.000 0.202 230 K C 2.108 178.680 176.600 -0.047 0.000 1.047 230 K CA 1.081 57.340 56.287 -0.047 0.000 0.942 230 K CB -0.132 32.331 32.500 -0.061 0.000 0.739 230 K HN 0.437 nan 8.250 nan 0.000 0.457 231 R N 0.056 120.523 120.500 -0.055 0.000 2.312 231 R HA 0.184 4.527 4.340 0.004 0.000 0.205 231 R C 0.299 176.567 176.300 -0.052 0.000 0.904 231 R CA -0.173 55.895 56.100 -0.052 0.000 1.052 231 R CB 0.554 30.820 30.300 -0.058 0.000 1.014 231 R HN -0.004 nan 8.270 nan 0.000 0.503 232 A N 1.292 124.078 122.820 -0.057 0.000 2.401 232 A HA 0.077 4.400 4.320 0.004 0.000 0.259 232 A C 0.185 177.737 177.584 -0.054 0.000 1.103 232 A CA -0.365 51.636 52.037 -0.060 0.000 0.789 232 A CB 0.433 19.389 19.000 -0.073 0.000 1.035 232 A HN 0.059 nan 8.150 nan 0.000 0.491 233 D N 0.215 120.586 120.400 -0.049 0.000 2.240 233 D HA 0.076 4.719 4.640 0.004 0.000 0.206 233 D C -0.068 176.202 176.300 -0.049 0.000 0.963 233 D CA 1.071 55.046 54.000 -0.042 0.000 0.863 233 D CB 0.191 40.971 40.800 -0.034 0.000 0.973 233 D HN 0.343 nan 8.370 nan 0.000 0.501 234 L N 0.730 121.919 121.223 -0.057 0.000 2.436 234 L HA 0.384 4.727 4.340 0.004 0.000 0.268 234 L C -1.444 175.380 176.870 -0.078 0.000 0.974 234 L CA -0.751 54.050 54.840 -0.065 0.000 0.826 234 L CB 2.401 44.430 42.059 -0.050 0.000 1.291 234 L HN -0.350 nan 8.230 nan 0.000 0.406 235 V N 6.159 126.011 119.914 -0.103 0.000 2.540 235 V HA 0.558 4.681 4.120 0.004 0.000 0.302 235 V C -0.295 175.794 176.094 -0.009 0.000 1.035 235 V CA -0.408 61.835 62.300 -0.094 0.000 0.873 235 V CB 1.851 33.539 31.823 -0.226 0.000 0.992 235 V HN 0.618 nan 8.190 nan 0.000 0.428 236 I N 3.575 124.171 120.570 0.043 0.000 2.389 236 I HA 0.561 4.734 4.170 0.004 0.000 0.288 236 I C 0.679 176.866 176.117 0.116 0.000 0.999 236 I CA -0.356 60.988 61.300 0.074 0.000 1.129 236 I CB 1.913 39.912 38.000 -0.002 0.000 1.288 236 I HN 0.733 nan 8.210 nan 0.000 0.444 237 G N 4.358 113.231 108.800 0.122 0.000 2.329 237 G HA2 0.573 4.535 3.960 0.004 0.000 0.309 237 G HA3 0.573 4.535 3.960 0.004 0.000 0.309 237 G C 0.083 174.914 174.900 -0.115 0.000 1.110 237 G CA -0.246 44.834 45.100 -0.033 0.000 0.923 237 G HN 0.777 nan 8.290 nan 0.000 0.430 238 A N 2.698 125.486 122.820 -0.053 0.000 2.585 238 A HA 0.507 4.830 4.320 0.004 0.000 0.281 238 A C 0.405 177.973 177.584 -0.027 0.000 0.945 238 A CA -0.071 51.940 52.037 -0.042 0.000 1.031 238 A CB -0.040 18.955 19.000 -0.010 0.000 1.221 238 A HN 1.443 nan 8.150 nan 0.000 0.496 239 V N -1.616 118.272 119.914 -0.042 0.000 2.686 239 V HA 0.861 4.984 4.120 0.004 0.000 0.295 239 V C -0.425 175.656 176.094 -0.022 0.000 1.057 239 V CA -0.770 61.517 62.300 -0.022 0.000 1.012 239 V CB 1.326 33.137 31.823 -0.020 0.000 1.006 239 V HN 0.522 nan 8.190 nan 0.000 0.477 240 L N 4.155 125.376 121.223 -0.003 0.000 2.455 240 L HA 0.775 5.117 4.340 0.004 0.000 0.264 240 L C -0.853 176.024 176.870 0.011 0.000 0.968 240 L CA -0.291 54.552 54.840 0.005 0.000 0.827 240 L CB 2.301 44.372 42.059 0.020 0.000 1.317 240 L HN 0.631 nan 8.230 nan 0.000 0.407 241 V N 5.577 125.497 119.914 0.012 0.000 2.357 241 V HA 0.465 4.587 4.120 0.004 0.000 0.284 241 V C -2.141 173.966 176.094 0.021 0.000 1.018 241 V CA -1.683 60.626 62.300 0.014 0.000 0.841 241 V CB 1.394 33.221 31.823 0.007 0.000 0.991 241 V HN 0.707 nan 8.190 nan 0.000 0.437 242 P HA 0.095 nan 4.420 nan 0.000 0.258 242 P C 1.088 178.407 177.300 0.033 0.000 1.172 242 P CA 1.615 64.737 63.100 0.037 0.000 0.762 242 P CB 0.320 32.041 31.700 0.035 0.000 0.764 243 G N 2.230 111.059 108.800 0.048 0.000 2.184 243 G HA2 -0.210 3.752 3.960 0.004 0.000 0.264 243 G HA3 -0.210 3.752 3.960 0.004 0.000 0.264 243 G C 0.424 175.342 174.900 0.031 0.000 0.975 243 G CA 0.123 45.248 45.100 0.043 0.000 0.642 243 G HN 0.867 nan 8.290 nan 0.000 0.536 244 A N -0.319 122.516 122.820 0.024 0.000 2.282 244 A HA 0.763 5.086 4.320 0.004 0.000 0.319 244 A C 0.469 178.064 177.584 0.018 0.000 1.121 244 A CA 0.356 52.400 52.037 0.012 0.000 0.836 244 A CB 0.723 19.724 19.000 0.002 0.000 1.146 244 A HN 0.765 nan 8.150 nan 0.000 0.494 245 K N 1.325 121.732 120.400 0.011 0.000 2.401 245 K HA 0.399 4.721 4.320 0.004 0.000 0.278 245 K C 0.324 176.924 176.600 -0.000 0.000 1.018 245 K CA 0.137 56.429 56.287 0.008 0.000 0.981 245 K CB 0.431 32.935 32.500 0.007 0.000 0.933 245 K HN 0.826 nan 8.250 nan 0.000 0.477 246 A N 5.790 128.603 122.820 -0.012 0.000 2.498 246 A HA 0.245 4.567 4.320 0.004 0.000 0.239 246 A C -2.097 175.482 177.584 -0.009 0.000 1.068 246 A CA -1.103 50.921 52.037 -0.022 0.000 0.766 246 A CB -0.345 18.622 19.000 -0.055 0.000 1.003 246 A HN 0.703 nan 8.150 nan 0.000 0.497 247 P HA 0.217 nan 4.420 nan 0.000 0.278 247 P C -1.050 176.264 177.300 0.023 0.000 1.238 247 P CA -0.376 62.732 63.100 0.012 0.000 0.794 247 P CB 0.672 32.380 31.700 0.012 0.000 0.955 248 K N 3.164 123.591 120.400 0.045 0.000 2.273 248 K HA 0.250 4.573 4.320 0.004 0.000 0.287 248 K C 0.818 177.474 176.600 0.094 0.000 1.089 248 K CA -0.262 56.075 56.287 0.083 0.000 0.909 248 K CB 0.478 33.032 32.500 0.090 0.000 1.123 248 K HN 0.493 nan 8.250 nan 0.000 0.473 249 L N 1.033 122.329 121.223 0.122 0.000 2.515 249 L HA 0.148 4.491 4.340 0.004 0.000 0.223 249 L C 0.333 177.278 176.870 0.124 0.000 1.079 249 L CA 0.051 54.954 54.840 0.105 0.000 0.857 249 L CB 0.564 42.678 42.059 0.091 0.000 1.050 249 L HN 0.084 nan 8.230 nan 0.000 0.476 250 V N 0.958 120.989 119.914 0.194 0.000 2.304 250 V HA 0.210 4.332 4.120 0.004 0.000 0.278 250 V C 0.356 176.547 176.094 0.163 0.000 1.018 250 V CA -0.656 61.729 62.300 0.141 0.000 0.814 250 V CB 1.189 33.035 31.823 0.039 0.000 1.021 250 V HN 0.283 nan 8.190 nan 0.000 0.440 251 S N 3.581 119.351 115.700 0.117 0.000 2.592 251 S HA 0.212 4.684 4.470 0.004 0.000 0.271 251 S C 1.061 175.740 174.600 0.132 0.000 1.326 251 S CA -0.450 57.823 58.200 0.120 0.000 1.024 251 S CB 0.881 64.134 63.200 0.089 0.000 0.921 251 S HN 0.583 nan 8.310 nan 0.000 0.527 252 N N 1.939 120.723 118.700 0.141 0.000 2.149 252 N HA -0.129 4.614 4.740 0.004 0.000 0.188 252 N C 2.029 177.626 175.510 0.146 0.000 1.019 252 N CA 1.745 54.899 53.050 0.173 0.000 0.857 252 N CB -0.896 37.681 38.487 0.150 0.000 0.997 252 N HN 0.863 nan 8.380 nan 0.000 0.426 253 S N 0.675 116.420 115.700 0.075 0.000 2.402 253 S HA -0.028 4.444 4.470 0.004 0.000 0.229 253 S C 2.035 176.635 174.600 -0.001 0.000 1.021 253 S CA 0.384 58.571 58.200 -0.021 0.000 0.974 253 S CB -0.600 62.615 63.200 0.024 0.000 0.800 253 S HN 0.278 nan 8.310 nan 0.000 0.484 254 L N 1.359 122.628 121.223 0.077 0.000 2.046 254 L HA -0.067 4.275 4.340 0.004 0.000 0.208 254 L C 2.447 179.345 176.870 0.046 0.000 1.077 254 L CA 1.379 56.281 54.840 0.103 0.000 0.747 254 L CB -0.463 41.630 42.059 0.056 0.000 0.896 254 L HN 0.257 nan 8.230 nan 0.000 0.432 255 V N 0.180 120.119 119.914 0.042 0.000 2.490 255 V HA -0.283 3.839 4.120 0.004 0.000 0.250 255 V C 2.762 178.822 176.094 -0.056 0.000 1.061 255 V CA 1.544 63.882 62.300 0.063 0.000 1.064 255 V CB -0.933 31.020 31.823 0.216 0.000 0.670 255 V HN 0.579 nan 8.190 nan 0.000 0.461 256 A N -0.784 121.844 122.820 -0.321 0.000 2.024 256 A HA -0.245 4.077 4.320 0.004 0.000 0.220 256 A C 1.823 179.126 177.584 -0.468 0.000 1.164 256 A CA 1.889 53.519 52.037 -0.678 0.000 0.643 256 A CB -0.727 17.654 19.000 -1.033 0.000 0.806 256 A HN 0.753 nan 8.150 nan 0.000 0.451 257 H N -1.638 117.349 119.070 -0.139 0.000 2.529 257 H HA 0.342 4.900 4.556 0.004 0.000 0.277 257 H C 0.670 175.954 175.328 -0.073 0.000 1.004 257 H CA -0.353 55.637 56.048 -0.097 0.000 1.167 257 H CB 0.024 29.733 29.762 -0.088 0.000 1.445 257 H HN 0.413 nan 8.280 nan 0.000 0.554 258 M N 0.525 120.135 119.600 0.016 0.000 2.159 258 M HA 0.152 4.635 4.480 0.004 0.000 0.293 258 M C 0.288 176.585 176.300 -0.005 0.000 1.186 258 M CA -0.175 55.126 55.300 0.001 0.000 1.073 258 M CB 0.835 33.428 32.600 -0.011 0.000 1.419 258 M HN 0.034 nan 8.290 nan 0.000 0.490 259 K N 1.205 121.598 120.400 -0.011 0.000 2.401 259 K HA 0.194 4.516 4.320 0.004 0.000 0.278 259 K C -2.362 174.236 176.600 -0.005 0.000 1.018 259 K CA -1.363 54.918 56.287 -0.010 0.000 0.981 259 K CB -0.207 32.283 32.500 -0.016 0.000 0.933 259 K HN 0.215 nan 8.250 nan 0.000 0.477 260 P HA -0.064 nan 4.420 nan 0.000 0.262 260 P C 0.474 177.777 177.300 0.005 0.000 1.182 260 P CA 0.825 63.928 63.100 0.004 0.000 0.761 260 P CB 0.560 32.261 31.700 0.002 0.000 0.795 261 G N 1.944 110.752 108.800 0.013 0.000 2.159 261 G HA2 -0.174 3.789 3.960 0.004 0.000 0.256 261 G HA3 -0.174 3.789 3.960 0.004 0.000 0.256 261 G C 0.470 175.377 174.900 0.011 0.000 0.977 261 G CA -0.055 45.053 45.100 0.014 0.000 0.652 261 G HN 0.843 nan 8.290 nan 0.000 0.531 262 A N -0.651 122.171 122.820 0.004 0.000 2.466 262 A HA 0.625 4.947 4.320 0.004 0.000 0.238 262 A C 0.488 178.066 177.584 -0.010 0.000 1.074 262 A CA 0.741 52.771 52.037 -0.013 0.000 0.774 262 A CB 0.860 19.843 19.000 -0.028 0.000 1.015 262 A HN 1.227 nan 8.150 nan 0.000 0.498 263 V N 2.455 122.348 119.914 -0.034 0.000 2.495 263 V HA 0.459 4.582 4.120 0.004 0.000 0.298 263 V C -0.741 175.279 176.094 -0.123 0.000 1.031 263 V CA -0.297 61.978 62.300 -0.042 0.000 0.871 263 V CB 1.291 33.113 31.823 -0.001 0.000 0.988 263 V HN 0.678 nan 8.190 nan 0.000 0.432 264 L N 5.452 126.552 121.223 -0.205 0.000 2.343 264 L HA 0.572 4.914 4.340 0.004 0.000 0.278 264 L C -0.402 176.390 176.870 -0.130 0.000 0.996 264 L CA -0.222 54.412 54.840 -0.343 0.000 0.831 264 L CB 1.953 43.444 42.059 -0.947 0.000 1.232 264 L HN 0.392 nan 8.230 nan 0.000 0.413 265 V N 1.805 121.735 119.914 0.027 0.000 2.350 265 V HA 0.294 4.416 4.120 0.004 0.000 0.276 265 V C -0.372 175.765 176.094 0.072 0.000 1.028 265 V CA -0.484 61.850 62.300 0.056 0.000 0.860 265 V CB 1.505 33.288 31.823 -0.067 0.000 0.990 265 V HN 0.582 nan 8.190 nan 0.000 0.453 266 D N 4.437 124.808 120.400 -0.049 0.000 2.479 266 D HA 0.355 4.998 4.640 0.004 0.000 0.218 266 D C 0.999 177.165 176.300 -0.222 0.000 1.131 266 D CA -0.156 53.601 54.000 -0.405 0.000 0.916 266 D CB 1.000 41.433 40.800 -0.611 0.000 1.022 266 D HN 0.465 nan 8.370 nan 0.000 0.515 267 I N 1.857 122.321 120.570 -0.177 0.000 2.394 267 I HA -0.174 3.998 4.170 0.004 0.000 0.251 267 I C 2.126 178.151 176.117 -0.154 0.000 1.136 267 I CA 0.576 61.806 61.300 -0.117 0.000 1.425 267 I CB 0.000 37.953 38.000 -0.078 0.000 1.079 267 I HN 0.349 nan 8.210 nan 0.000 0.425 268 A N 0.574 123.274 122.820 -0.200 0.000 2.239 268 A HA -0.080 4.242 4.320 0.004 0.000 0.209 268 A C 2.082 179.551 177.584 -0.191 0.000 1.171 268 A CA 0.457 52.384 52.037 -0.183 0.000 0.768 268 A CB -0.717 18.173 19.000 -0.182 0.000 0.790 268 A HN 0.379 nan 8.150 nan 0.000 0.478 269 I N 1.373 121.823 120.570 -0.200 0.000 2.399 269 I HA -0.266 3.907 4.170 0.004 0.000 0.254 269 I C 1.917 177.928 176.117 -0.177 0.000 1.146 269 I CA 2.086 63.289 61.300 -0.161 0.000 1.412 269 I CB -0.247 37.679 38.000 -0.124 0.000 1.076 269 I HN 0.567 nan 8.210 nan 0.000 0.432 270 D N -0.608 119.640 120.400 -0.253 0.000 2.263 270 D HA -0.214 4.429 4.640 0.004 0.000 0.208 270 D C 1.339 177.444 176.300 -0.325 0.000 0.971 270 D CA 1.022 54.758 54.000 -0.438 0.000 0.867 270 D CB -0.533 39.814 40.800 -0.754 0.000 0.929 270 D HN 0.409 nan 8.370 nan 0.000 0.492 271 Q N -0.529 119.173 119.800 -0.163 0.000 2.189 271 Q HA 0.362 4.704 4.340 0.004 0.000 0.221 271 Q C 1.011 176.985 176.000 -0.044 0.000 0.848 271 Q CA 0.390 56.162 55.803 -0.051 0.000 1.007 271 Q CB 1.036 29.768 28.738 -0.009 0.000 1.116 271 Q HN 0.539 nan 8.270 nan 0.000 0.481 272 G N -0.263 108.499 108.800 -0.063 0.000 2.253 272 G HA2 -0.133 3.830 3.960 0.004 0.000 0.209 272 G HA3 -0.133 3.830 3.960 0.004 0.000 0.209 272 G C 0.412 175.284 174.900 -0.046 0.000 0.997 272 G CA -0.040 45.037 45.100 -0.039 0.000 0.640 272 G HN 0.844 nan 8.290 nan 0.000 0.496 273 G N -1.688 107.056 108.800 -0.094 0.000 3.055 273 G HA2 0.245 4.208 3.960 0.004 0.000 0.686 273 G HA3 0.245 4.208 3.960 0.004 0.000 0.686 273 G C 0.953 175.763 174.900 -0.151 0.000 1.087 273 G CA 0.606 45.617 45.100 -0.148 0.000 0.779 273 G HN 1.998 nan 8.290 nan 0.000 0.599 274 C N 0.817 119.936 119.300 -0.302 0.000 2.791 274 C HA 0.649 5.111 4.460 0.004 0.000 0.270 274 C C 1.051 176.063 174.990 0.036 0.000 1.257 274 C CA -0.939 57.983 59.018 -0.160 0.000 1.699 274 C CB -1.827 25.823 27.740 -0.150 0.000 1.904 274 C HN 0.511 nan 8.230 nan 0.000 0.603 275 F N 1.596 121.576 119.950 0.050 0.000 2.421 275 F HA 0.334 4.863 4.527 0.004 0.000 0.337 275 F C 1.736 177.649 175.800 0.188 0.000 1.105 275 F CA -0.767 57.306 58.000 0.122 0.000 1.049 275 F CB 0.860 39.937 39.000 0.127 0.000 1.139 275 F HN 0.125 nan 8.300 nan 0.000 0.479 276 E N 2.544 122.959 120.200 0.359 0.000 2.097 276 E HA -0.187 4.165 4.350 0.004 0.000 0.196 276 E C 2.027 178.773 176.600 0.242 0.000 1.000 276 E CA 1.509 58.050 56.400 0.235 0.000 0.804 276 E CB -0.146 29.655 29.700 0.169 0.000 0.740 276 E HN 0.938 nan 8.360 nan 0.000 0.454 277 G N 0.094 109.094 108.800 0.333 0.000 2.985 277 G HA2 0.011 3.974 3.960 0.004 0.000 0.209 277 G HA3 0.011 3.974 3.960 0.004 0.000 0.209 277 G C 0.248 175.367 174.900 0.364 0.000 1.165 277 G CA -0.157 45.043 45.100 0.167 0.000 0.776 277 G HN 0.056 nan 8.290 nan 0.000 0.541 278 S N 0.307 116.335 115.700 0.547 0.000 2.564 278 S HA 0.565 5.037 4.470 0.004 0.000 0.278 278 S C 0.233 175.020 174.600 0.311 0.000 1.333 278 S CA -0.222 58.316 58.200 0.563 0.000 1.048 278 S CB 0.829 64.228 63.200 0.331 0.000 0.900 278 S HN 0.712 nan 8.310 nan 0.000 0.505 279 R N 1.600 122.289 120.500 0.314 0.000 2.663 279 R HA 0.529 4.872 4.340 0.004 0.000 0.267 279 R C -3.576 172.767 176.300 0.071 0.000 1.038 279 R CA -2.040 54.106 56.100 0.077 0.000 0.886 279 R CB -0.484 29.767 30.300 -0.081 0.000 1.249 279 R HN 0.201 nan 8.270 nan 0.000 0.463 280 P HA 0.039 nan 4.420 nan 0.000 0.262 280 P C -0.385 176.898 177.300 -0.030 0.000 1.199 280 P CA 0.100 63.184 63.100 -0.026 0.000 0.763 280 P CB 0.704 32.374 31.700 -0.049 0.000 0.790 281 T N 0.318 114.854 114.554 -0.029 0.000 2.892 281 T HA 0.662 5.015 4.350 0.004 0.000 0.280 281 T C -0.113 174.508 174.700 -0.131 0.000 1.004 281 T CA -0.540 61.530 62.100 -0.051 0.000 0.950 281 T CB 1.142 69.997 68.868 -0.021 0.000 1.309 281 T HN 0.218 nan 8.240 nan 0.000 0.592 282 T N -0.986 113.493 114.554 -0.125 0.000 2.903 282 T HA 0.418 4.771 4.350 0.004 0.000 0.299 282 T C -0.072 174.556 174.700 -0.121 0.000 1.093 282 T CA -0.591 61.449 62.100 -0.099 0.000 1.002 282 T CB 1.326 70.200 68.868 0.010 0.000 1.127 282 T HN 0.639 nan 8.240 nan 0.000 0.488 283 Y N 0.715 120.989 120.300 -0.044 0.000 2.403 283 Y HA -0.144 4.409 4.550 0.005 0.000 0.291 283 Y C 2.151 178.022 175.900 -0.049 0.000 1.143 283 Y CA 0.878 58.967 58.100 -0.019 0.000 1.257 283 Y CB 0.314 38.799 38.460 0.041 0.000 0.984 283 Y HN 0.619 nan 8.280 nan 0.000 0.550 284 D N -1.198 119.222 120.400 0.032 0.000 2.123 284 D HA -0.100 4.542 4.640 0.004 0.000 0.200 284 D C 0.090 176.096 176.300 -0.490 0.000 0.976 284 D CA 1.559 55.425 54.000 -0.222 0.000 0.831 284 D CB -0.173 40.473 40.800 -0.256 0.000 0.974 284 D HN 0.405 nan 8.370 nan 0.000 0.469 285 H N -1.023 118.075 119.070 0.046 0.000 2.488 285 H HA 0.186 4.744 4.556 0.004 0.000 0.237 285 H C -1.756 173.562 175.328 -0.016 0.000 1.395 285 H CA -1.066 55.004 56.048 0.036 0.000 1.491 285 H CB 1.796 31.575 29.762 0.028 0.000 1.567 285 H HN 0.002 nan 8.280 nan 0.000 0.508 286 P HA -0.060 nan 4.420 nan 0.000 0.230 286 P C 0.449 177.605 177.300 -0.241 0.000 1.168 286 P CA 0.675 63.604 63.100 -0.286 0.000 0.793 286 P CB 0.666 32.118 31.700 -0.413 0.000 0.851 287 T N -1.441 113.111 114.554 -0.004 0.000 2.932 287 T HA 0.674 5.026 4.350 0.004 0.000 0.289 287 T C -0.492 174.330 174.700 0.204 0.000 1.039 287 T CA -0.778 61.336 62.100 0.023 0.000 1.024 287 T CB 1.643 70.520 68.868 0.014 0.000 1.090 287 T HN 0.093 nan 8.240 nan 0.000 0.496 288 F N -1.419 118.565 119.950 0.058 0.000 2.693 288 F HA 0.827 5.356 4.527 0.004 0.000 0.309 288 F C -0.773 175.036 175.800 0.015 0.000 1.129 288 F CA -1.863 56.150 58.000 0.021 0.000 0.948 288 F CB 0.806 39.791 39.000 -0.023 0.000 1.315 288 F HN 0.866 nan 8.300 nan 0.000 0.447 289 A N 1.533 124.425 122.820 0.121 0.000 2.363 289 A HA 0.691 5.014 4.320 0.004 0.000 0.270 289 A C -1.053 176.474 177.584 -0.094 0.000 1.121 289 A CA -0.601 51.431 52.037 -0.008 0.000 0.800 289 A CB 0.722 19.732 19.000 0.016 0.000 1.052 289 A HN 0.869 nan 8.150 nan 0.000 0.493 290 V N 5.449 125.215 119.914 -0.247 0.000 2.409 290 V HA 0.391 4.513 4.120 0.004 0.000 0.290 290 V C 0.479 176.469 176.094 -0.173 0.000 1.017 290 V CA -0.390 61.678 62.300 -0.386 0.000 0.841 290 V CB 0.300 31.587 31.823 -0.894 0.000 1.003 290 V HN 1.143 nan 8.190 nan 0.000 0.426 291 H N 2.787 121.798 119.070 -0.099 0.000 1.452 291 H HA -0.216 4.343 4.556 0.004 0.000 0.090 291 H C 0.267 175.569 175.328 -0.043 0.000 0.910 291 H CA 1.666 57.674 56.048 -0.066 0.000 1.901 291 H CB -0.544 29.174 29.762 -0.074 0.000 2.257 291 H HN 0.726 nan 8.280 nan 0.000 0.961 292 D N 2.040 122.514 120.400 0.124 0.000 2.561 292 D HA 0.213 4.856 4.640 0.004 0.000 0.232 292 D C -0.002 176.328 176.300 0.050 0.000 1.198 292 D CA 0.385 54.419 54.000 0.057 0.000 0.826 292 D CB 0.287 41.108 40.800 0.035 0.000 0.992 292 D HN 0.134 nan 8.370 nan 0.000 0.490 293 T N 0.248 114.839 114.554 0.062 0.000 2.916 293 T HA 0.499 4.851 4.350 0.004 0.000 0.292 293 T C -0.320 174.431 174.700 0.084 0.000 1.055 293 T CA -0.510 61.640 62.100 0.083 0.000 1.009 293 T CB 2.044 70.997 68.868 0.142 0.000 1.118 293 T HN -0.072 nan 8.240 nan 0.000 0.497 294 L N 2.801 124.079 121.223 0.091 0.000 2.287 294 L HA 0.543 4.885 4.340 0.004 0.000 0.287 294 L C -1.052 175.878 176.870 0.100 0.000 1.022 294 L CA -0.747 54.131 54.840 0.063 0.000 0.814 294 L CB 0.863 42.954 42.059 0.053 0.000 1.217 294 L HN 0.508 nan 8.230 nan 0.000 0.420 295 F N 2.748 122.450 119.950 -0.413 0.000 2.404 295 F HA 0.324 4.853 4.527 0.004 0.000 0.339 295 F C -0.203 175.384 175.800 -0.354 0.000 1.105 295 F CA -0.620 57.103 58.000 -0.461 0.000 1.087 295 F CB 1.090 39.525 39.000 -0.941 0.000 1.143 295 F HN 0.227 nan 8.300 nan 0.000 0.491 296 Y N 2.669 122.859 120.300 -0.183 0.000 2.326 296 Y HA 0.468 5.020 4.550 0.004 0.000 0.331 296 Y C -0.833 175.016 175.900 -0.084 0.000 0.962 296 Y CA -0.780 57.226 58.100 -0.156 0.000 1.167 296 Y CB 1.156 39.488 38.460 -0.213 0.000 1.148 296 Y HN 0.578 nan 8.280 nan 0.000 0.463 297 C N 6.570 125.779 119.300 -0.151 0.000 3.359 297 C HA 0.358 4.821 4.460 0.004 0.000 0.194 297 C C -0.643 174.239 174.990 -0.180 0.000 1.659 297 C CA -1.007 57.980 59.018 -0.052 0.000 1.338 297 C CB -1.218 26.599 27.740 0.128 0.000 2.109 297 C HN 0.595 nan 8.230 nan 0.000 0.518 298 V N 1.995 121.727 119.914 -0.304 0.000 2.432 298 V HA 0.403 4.525 4.120 0.004 0.000 0.271 298 V C 1.170 177.142 176.094 -0.202 0.000 1.046 298 V CA 0.588 62.678 62.300 -0.351 0.000 0.945 298 V CB 1.318 32.757 31.823 -0.640 0.000 0.992 298 V HN 0.736 nan 8.190 nan 0.000 0.471 299 A N 4.447 127.160 122.820 -0.179 0.000 2.275 299 A HA 0.122 4.444 4.320 0.004 0.000 0.212 299 A C 0.990 178.491 177.584 -0.138 0.000 1.201 299 A CA 0.296 52.232 52.037 -0.168 0.000 0.843 299 A CB -0.282 18.617 19.000 -0.168 0.000 0.873 299 A HN 0.869 nan 8.150 nan 0.000 0.492 300 N N -0.763 117.882 118.700 -0.091 0.000 2.642 300 N HA 0.182 4.925 4.740 0.004 0.000 0.308 300 N C 0.447 176.022 175.510 0.108 0.000 1.914 300 N CA -0.344 52.708 53.050 0.004 0.000 0.893 300 N CB -0.452 38.071 38.487 0.060 0.000 1.322 300 N HN 0.250 nan 8.380 nan 0.000 0.490 301 M N 0.099 119.733 119.600 0.056 0.000 2.089 301 M HA -0.096 4.387 4.480 0.004 0.000 0.257 301 M C -0.816 175.676 176.300 0.321 0.000 1.071 301 M CA 2.274 57.693 55.300 0.197 0.000 1.096 301 M CB -1.389 31.283 32.600 0.120 0.000 1.330 301 M HN 0.120 nan 8.290 nan 0.000 0.403 302 P HA -0.018 nan 4.420 nan 0.000 0.234 302 P C 0.784 178.194 177.300 0.184 0.000 1.167 302 P CA 1.214 64.410 63.100 0.159 0.000 0.763 302 P CB -0.206 31.556 31.700 0.104 0.000 0.835 303 A N 0.393 123.362 122.820 0.249 0.000 2.024 303 A HA -0.192 4.130 4.320 0.004 0.000 0.220 303 A C 2.242 179.956 177.584 0.218 0.000 1.164 303 A CA 2.128 54.316 52.037 0.251 0.000 0.643 303 A CB -1.399 17.767 19.000 0.276 0.000 0.806 303 A HN 0.363 nan 8.150 nan 0.000 0.451 304 S N -0.676 115.058 115.700 0.056 0.000 2.527 304 S HA 0.108 4.581 4.470 0.004 0.000 0.222 304 S C 0.697 175.245 174.600 -0.087 0.000 0.985 304 S CA 0.688 58.788 58.200 -0.168 0.000 0.921 304 S CB -0.473 62.443 63.200 -0.474 0.000 0.772 304 S HN 1.027 nan 8.310 nan 0.000 0.529 305 V N -1.439 118.479 119.914 0.006 0.000 2.592 305 V HA 0.498 4.620 4.120 0.004 0.000 0.278 305 V C -1.948 174.174 176.094 0.047 0.000 1.087 305 V CA -1.665 60.637 62.300 0.004 0.000 1.282 305 V CB 0.595 32.429 31.823 0.019 0.000 1.543 305 V HN 0.066 nan 8.190 nan 0.000 0.606 306 P HA -0.082 nan 4.420 nan 0.000 0.221 306 P C 1.282 178.654 177.300 0.120 0.000 1.150 306 P CA 1.120 64.280 63.100 0.099 0.000 0.800 306 P CB 0.540 32.311 31.700 0.118 0.000 0.787 307 K N -0.265 120.191 120.400 0.094 0.000 2.147 307 K HA -0.050 4.273 4.320 0.004 0.000 0.205 307 K C 2.109 178.821 176.600 0.186 0.000 1.049 307 K CA 1.720 58.093 56.287 0.145 0.000 0.936 307 K CB -1.224 31.303 32.500 0.045 0.000 0.722 307 K HN 0.156 nan 8.250 nan 0.000 0.446 308 T N -0.704 113.924 114.554 0.123 0.000 2.866 308 T HA -0.059 4.293 4.350 0.004 0.000 0.250 308 T C 1.902 176.696 174.700 0.158 0.000 1.033 308 T CA 1.338 63.511 62.100 0.120 0.000 1.145 308 T CB -0.208 68.702 68.868 0.071 0.000 0.866 308 T HN 0.366 nan 8.240 nan 0.000 0.434 309 S N 1.058 116.836 115.700 0.131 0.000 2.414 309 S HA -0.058 4.415 4.470 0.004 0.000 0.227 309 S C 2.147 176.808 174.600 0.101 0.000 1.022 309 S CA 0.995 59.265 58.200 0.117 0.000 0.958 309 S CB -0.951 62.316 63.200 0.113 0.000 0.797 309 S HN 0.335 nan 8.310 nan 0.000 0.493 310 T N 1.370 115.972 114.554 0.080 0.000 2.708 310 T HA -0.044 4.309 4.350 0.004 0.000 0.266 310 T C 1.350 175.964 174.700 -0.144 0.000 1.037 310 T CA 1.778 63.848 62.100 -0.049 0.000 1.146 310 T CB -0.528 68.256 68.868 -0.139 0.000 0.865 310 T HN 0.571 nan 8.240 nan 0.000 0.435 311 Y N 1.189 121.515 120.300 0.042 0.000 2.220 311 Y HA 0.116 4.668 4.550 0.004 0.000 0.291 311 Y C 2.704 178.621 175.900 0.029 0.000 1.129 311 Y CA 0.569 58.688 58.100 0.032 0.000 1.161 311 Y CB -0.732 37.742 38.460 0.022 0.000 0.997 311 Y HN 0.172 nan 8.280 nan 0.000 0.522 312 A N 0.016 122.937 122.820 0.169 0.000 1.908 312 A HA -0.218 4.105 4.320 0.004 0.000 0.218 312 A C 2.176 179.797 177.584 0.063 0.000 1.181 312 A CA 1.900 54.002 52.037 0.109 0.000 0.627 312 A CB -1.073 17.988 19.000 0.102 0.000 0.818 312 A HN 0.427 nan 8.150 nan 0.000 0.445 313 L N 0.300 121.546 121.223 0.038 0.000 2.005 313 L HA -0.114 4.228 4.340 0.004 0.000 0.207 313 L C 2.764 179.579 176.870 -0.092 0.000 1.072 313 L CA 3.032 57.856 54.840 -0.028 0.000 0.744 313 L CB -1.054 40.997 42.059 -0.014 0.000 0.895 313 L HN 0.551 nan 8.230 nan 0.000 0.433 314 T N -3.171 111.339 114.554 -0.073 0.000 2.915 314 T HA -0.103 4.250 4.350 0.004 0.000 0.269 314 T C 1.771 176.461 174.700 -0.016 0.000 1.071 314 T CA 1.088 63.144 62.100 -0.074 0.000 1.132 314 T CB -0.685 68.134 68.868 -0.082 0.000 0.878 314 T HN 0.291 nan 8.240 nan 0.000 0.479 315 N N 2.306 121.020 118.700 0.025 0.000 2.149 315 N HA 0.028 4.770 4.740 0.004 0.000 0.188 315 N C 2.102 177.637 175.510 0.041 0.000 1.019 315 N CA 1.598 54.679 53.050 0.051 0.000 0.857 315 N CB -0.685 37.847 38.487 0.074 0.000 0.997 315 N HN 0.645 nan 8.380 nan 0.000 0.426 316 A N 0.060 122.893 122.820 0.021 0.000 1.903 316 A HA -0.048 4.275 4.320 0.004 0.000 0.213 316 A C 2.318 179.945 177.584 0.072 0.000 1.185 316 A CA 1.827 53.890 52.037 0.043 0.000 0.628 316 A CB -0.969 18.037 19.000 0.010 0.000 0.830 316 A HN 0.467 nan 8.150 nan 0.000 0.446 317 T N -3.275 111.238 114.554 -0.070 0.000 2.904 317 T HA -0.095 4.258 4.350 0.004 0.000 0.267 317 T C 1.782 176.571 174.700 0.148 0.000 1.059 317 T CA 1.652 63.705 62.100 -0.079 0.000 1.137 317 T CB -0.311 68.269 68.868 -0.478 0.000 0.879 317 T HN 0.123 nan 8.240 nan 0.000 0.467 318 M N 2.602 122.247 119.600 0.075 0.000 2.117 318 M HA 0.138 4.621 4.480 0.004 0.000 0.262 318 M C -1.145 175.211 176.300 0.092 0.000 1.065 318 M CA 0.765 56.116 55.300 0.084 0.000 1.114 318 M CB -1.177 31.453 32.600 0.050 0.000 1.361 318 M HN 0.148 nan 8.290 nan 0.000 0.408 319 P HA -0.177 nan 4.420 nan 0.000 0.216 319 P C 0.861 178.108 177.300 -0.089 0.000 1.150 319 P CA 1.576 64.636 63.100 -0.067 0.000 0.843 319 P CB -0.302 31.286 31.700 -0.188 0.000 0.787 320 Y N -1.470 118.900 120.300 0.116 0.000 2.314 320 Y HA -0.117 4.435 4.550 0.004 0.000 0.293 320 Y C 2.359 178.339 175.900 0.133 0.000 1.129 320 Y CA 0.572 58.758 58.100 0.143 0.000 1.201 320 Y CB -1.264 37.365 38.460 0.281 0.000 0.999 320 Y HN -0.245 nan 8.280 nan 0.000 0.541 321 V N 0.353 120.479 119.914 0.354 0.000 2.295 321 V HA -0.317 3.806 4.120 0.004 0.000 0.246 321 V C 2.281 178.423 176.094 0.080 0.000 1.049 321 V CA 1.776 64.219 62.300 0.239 0.000 1.024 321 V CB -0.837 31.109 31.823 0.205 0.000 0.648 321 V HN 0.403 nan 8.190 nan 0.000 0.447 322 L N -0.300 120.961 121.223 0.064 0.000 2.043 322 L HA -0.192 4.150 4.340 0.004 0.000 0.212 322 L C 2.738 179.617 176.870 0.014 0.000 1.075 322 L CA 1.471 56.327 54.840 0.026 0.000 0.752 322 L CB -0.699 41.381 42.059 0.036 0.000 0.891 322 L HN 0.358 nan 8.230 nan 0.000 0.432 323 E N 0.135 120.359 120.200 0.041 0.000 2.107 323 E HA -0.116 4.236 4.350 0.004 0.000 0.191 323 E C 2.377 179.014 176.600 0.061 0.000 0.982 323 E CA 0.901 57.354 56.400 0.088 0.000 0.809 323 E CB -0.217 29.531 29.700 0.080 0.000 0.756 323 E HN 0.487 nan 8.360 nan 0.000 0.459 324 L N 0.563 121.789 121.223 0.005 0.000 2.046 324 L HA -0.156 4.186 4.340 0.004 0.000 0.208 324 L C 2.527 179.346 176.870 -0.084 0.000 1.077 324 L CA 1.249 56.067 54.840 -0.037 0.000 0.747 324 L CB -0.528 41.474 42.059 -0.094 0.000 0.896 324 L HN 0.060 nan 8.230 nan 0.000 0.432 325 A N -0.146 122.575 122.820 -0.165 0.000 1.858 325 A HA -0.236 4.086 4.320 0.004 0.000 0.216 325 A C 1.952 179.344 177.584 -0.321 0.000 1.190 325 A CA 2.028 53.823 52.037 -0.403 0.000 0.617 325 A CB -0.612 17.964 19.000 -0.708 0.000 0.827 325 A HN 0.329 nan 8.150 nan 0.000 0.443 326 D N -1.300 118.984 120.400 -0.193 0.000 2.144 326 D HA -0.099 4.543 4.640 0.004 0.000 0.199 326 D C 1.276 177.282 176.300 -0.490 0.000 0.984 326 D CA 1.341 55.174 54.000 -0.278 0.000 0.834 326 D CB -0.144 40.364 40.800 -0.488 0.000 0.955 326 D HN 0.664 nan 8.370 nan 0.000 0.465 327 H N -1.882 117.187 119.070 -0.000 0.000 3.360 327 H HA 0.407 4.966 4.556 0.004 0.000 0.262 327 H C 1.097 176.378 175.328 -0.078 0.000 1.149 327 H CA 0.586 56.614 56.048 -0.033 0.000 1.181 327 H CB 1.013 30.750 29.762 -0.041 0.000 1.564 327 H HN 0.092 nan 8.280 nan 0.000 0.565 328 G N 1.557 110.360 108.800 0.005 0.000 2.733 328 G HA2 -0.242 3.721 3.960 0.004 0.000 0.686 328 G HA3 -0.242 3.721 3.960 0.004 0.000 0.686 328 G C 0.909 175.764 174.900 -0.076 0.000 1.373 328 G CA -0.136 44.939 45.100 -0.043 0.000 0.838 328 G HN 0.432 nan 8.290 nan 0.000 0.588 329 W N 1.611 122.866 121.300 -0.074 0.000 2.374 329 W HA -0.056 4.606 4.660 0.004 0.000 0.288 329 W C 1.797 178.258 176.519 -0.097 0.000 1.218 329 W CA 1.402 58.681 57.345 -0.110 0.000 1.245 329 W CB -0.561 28.817 29.460 -0.138 0.000 1.126 329 W HN 0.779 nan 8.180 nan 0.000 0.545 330 R N 1.672 121.469 120.500 -1.172 0.000 2.055 330 R HA -0.048 4.295 4.340 0.004 0.000 0.226 330 R C 2.558 178.565 176.300 -0.490 0.000 1.135 330 R CA 1.800 57.155 56.100 -1.241 0.000 0.959 330 R CB -0.800 28.566 30.300 -1.557 0.000 0.854 330 R HN 0.109 nan 8.270 nan 0.000 0.431 331 A N 1.122 123.731 122.820 -0.351 0.000 1.908 331 A HA -0.129 4.194 4.320 0.004 0.000 0.218 331 A C 2.379 179.889 177.584 -0.122 0.000 1.181 331 A CA 1.908 53.837 52.037 -0.179 0.000 0.627 331 A CB -0.758 18.172 19.000 -0.117 0.000 0.818 331 A HN 0.553 nan 8.150 nan 0.000 0.445 332 A N -1.211 121.564 122.820 -0.075 0.000 1.902 332 A HA -0.156 4.166 4.320 0.004 0.000 0.217 332 A C 2.307 179.887 177.584 -0.006 0.000 1.181 332 A CA 1.692 53.721 52.037 -0.013 0.000 0.623 332 A CB -1.189 17.829 19.000 0.030 0.000 0.818 332 A HN 0.602 nan 8.150 nan 0.000 0.443 333 C N -1.568 117.728 119.300 -0.006 0.000 2.457 333 C HA 0.026 4.488 4.460 0.004 0.000 0.278 333 C C 2.798 177.783 174.990 -0.008 0.000 1.309 333 C CA 0.944 59.979 59.018 0.029 0.000 1.735 333 C CB -1.277 26.522 27.740 0.098 0.000 1.992 333 C HN 0.644 nan 8.230 nan 0.000 0.493 334 R N 0.916 121.380 120.500 -0.060 0.000 2.091 334 R HA -0.126 4.216 4.340 0.004 0.000 0.238 334 R C 2.331 178.607 176.300 -0.039 0.000 1.136 334 R CA 1.869 57.927 56.100 -0.070 0.000 0.959 334 R CB -0.283 29.956 30.300 -0.101 0.000 0.856 334 R HN 0.438 nan 8.270 nan 0.000 0.437 335 S N -0.094 115.580 115.700 -0.044 0.000 2.406 335 S HA -0.027 4.446 4.470 0.004 0.000 0.228 335 S C 0.533 175.127 174.600 -0.010 0.000 1.020 335 S CA 0.532 58.709 58.200 -0.039 0.000 0.965 335 S CB 0.018 63.172 63.200 -0.076 0.000 0.798 335 S HN 0.215 nan 8.310 nan 0.000 0.488 336 N N 0.692 119.399 118.700 0.013 0.000 2.623 336 N HA 0.332 5.075 4.740 0.004 0.000 0.256 336 N C -2.582 172.968 175.510 0.066 0.000 1.045 336 N CA -2.174 50.906 53.050 0.050 0.000 0.863 336 N CB 1.529 40.066 38.487 0.083 0.000 1.182 336 N HN -0.146 nan 8.380 nan 0.000 0.523 337 P HA -0.110 nan 4.420 nan 0.000 0.217 337 P C 0.934 178.277 177.300 0.073 0.000 1.148 337 P CA 1.137 64.269 63.100 0.054 0.000 0.828 337 P CB 0.377 32.102 31.700 0.043 0.000 0.783 338 A N -0.472 122.409 122.820 0.101 0.000 1.865 338 A HA -0.206 4.117 4.320 0.004 0.000 0.217 338 A C 2.146 179.787 177.584 0.096 0.000 1.191 338 A CA 1.696 53.802 52.037 0.115 0.000 0.623 338 A CB -1.682 17.429 19.000 0.186 0.000 0.826 338 A HN 0.178 nan 8.150 nan 0.000 0.444 339 L N -0.209 121.103 121.223 0.148 0.000 2.046 339 L HA -0.068 4.274 4.340 0.004 0.000 0.208 339 L C 2.683 179.581 176.870 0.048 0.000 1.077 339 L CA 2.194 57.087 54.840 0.089 0.000 0.747 339 L CB -0.835 41.330 42.059 0.177 0.000 0.896 339 L HN 0.363 nan 8.230 nan 0.000 0.432 340 A N -0.647 122.212 122.820 0.064 0.000 1.940 340 A HA -0.263 4.060 4.320 0.004 0.000 0.219 340 A C 2.299 179.916 177.584 0.054 0.000 1.176 340 A CA 1.994 54.067 52.037 0.061 0.000 0.631 340 A CB -0.588 18.446 19.000 0.057 0.000 0.814 340 A HN 0.531 nan 8.150 nan 0.000 0.446 341 K N -0.884 119.547 120.400 0.052 0.000 2.281 341 K HA -0.113 4.210 4.320 0.004 0.000 0.203 341 K C 1.882 178.508 176.600 0.044 0.000 1.046 341 K CA 0.894 57.210 56.287 0.050 0.000 0.938 341 K CB -0.347 32.181 32.500 0.047 0.000 0.737 341 K HN 0.510 nan 8.250 nan 0.000 0.458 342 G N 1.198 110.020 108.800 0.037 0.000 2.534 342 G HA2 -0.077 3.885 3.960 0.004 0.000 0.217 342 G HA3 -0.077 3.885 3.960 0.004 0.000 0.217 342 G C 0.593 175.506 174.900 0.022 0.000 1.128 342 G CA -0.156 44.968 45.100 0.040 0.000 0.784 342 G HN 0.099 nan 8.290 nan 0.000 0.542 343 L N 1.350 122.580 121.223 0.013 0.000 2.540 343 L HA 0.069 4.411 4.340 0.004 0.000 0.276 343 L C 1.216 178.080 176.870 -0.011 0.000 1.212 343 L CA -0.169 54.658 54.840 -0.022 0.000 0.893 343 L CB 1.261 43.318 42.059 -0.004 0.000 1.138 343 L HN 0.100 nan 8.230 nan 0.000 0.491 344 S N -0.402 115.273 115.700 -0.042 0.000 3.039 344 S HA 0.114 4.587 4.470 0.004 0.000 0.251 344 S C 0.272 174.859 174.600 -0.023 0.000 1.064 344 S CA 0.331 58.522 58.200 -0.015 0.000 0.822 344 S CB 0.935 64.122 63.200 -0.023 0.000 0.802 344 S HN 0.822 nan 8.310 nan 0.000 0.519 345 T N -0.244 114.270 114.554 -0.066 0.000 2.906 345 T HA 0.720 5.073 4.350 0.004 0.000 0.295 345 T C -1.437 173.211 174.700 -0.088 0.000 1.061 345 T CA -0.500 61.562 62.100 -0.063 0.000 1.000 345 T CB 2.214 71.044 68.868 -0.063 0.000 1.103 345 T HN 0.266 nan 8.240 nan 0.000 0.486 346 H N 0.292 119.249 119.070 -0.189 0.000 3.179 346 H HA 0.330 4.889 4.556 0.004 0.000 0.331 346 H C -0.496 174.765 175.328 -0.112 0.000 1.013 346 H CA -0.227 55.676 56.048 -0.243 0.000 1.430 346 H CB 0.890 30.438 29.762 -0.357 0.000 1.895 346 H HN 0.981 nan 8.280 nan 0.000 0.468 347 E N 3.692 123.582 120.200 -0.516 0.000 2.360 347 E HA -0.261 4.091 4.350 0.004 0.000 0.238 347 E C 0.839 177.368 176.600 -0.118 0.000 1.186 347 E CA 1.014 57.235 56.400 -0.299 0.000 0.719 347 E CB -1.350 28.109 29.700 -0.402 0.000 1.236 347 E HN 1.201 nan 8.360 nan 0.000 0.386 348 G N -1.604 107.143 108.800 -0.088 0.000 2.176 348 G HA2 -0.279 3.683 3.960 0.004 0.000 0.253 348 G HA3 -0.279 3.683 3.960 0.004 0.000 0.253 348 G C 0.237 175.114 174.900 -0.039 0.000 0.979 348 G CA 0.232 45.300 45.100 -0.053 0.000 0.641 348 G HN 0.956 nan 8.290 nan 0.000 0.530 349 A N -0.218 122.580 122.820 -0.036 0.000 2.301 349 A HA 0.812 5.135 4.320 0.004 0.000 0.312 349 A C -0.168 177.410 177.584 -0.010 0.000 1.182 349 A CA -0.449 51.577 52.037 -0.020 0.000 0.826 349 A CB 1.345 20.337 19.000 -0.014 0.000 1.134 349 A HN 1.347 nan 8.150 nan 0.000 0.501 350 L N 3.054 124.284 121.223 0.011 0.000 2.257 350 L HA 0.449 4.791 4.340 0.004 0.000 0.290 350 L C 0.069 177.000 176.870 0.102 0.000 1.044 350 L CA 0.130 55.001 54.840 0.052 0.000 0.810 350 L CB 0.589 42.693 42.059 0.075 0.000 1.193 350 L HN 0.707 nan 8.230 nan 0.000 0.425 351 L N 3.146 124.431 121.223 0.103 0.000 2.640 351 L HA 0.295 4.637 4.340 0.004 0.000 0.230 351 L C 0.667 177.721 176.870 0.307 0.000 1.123 351 L CA 0.097 55.022 54.840 0.141 0.000 0.900 351 L CB 0.142 42.232 42.059 0.051 0.000 1.146 351 L HN 0.682 nan 8.230 nan 0.000 0.484 352 S N -0.013 115.839 115.700 0.255 0.000 2.448 352 S HA 0.143 4.615 4.470 0.004 0.000 0.320 352 S C 0.942 175.559 174.600 0.029 0.000 1.071 352 S CA -0.578 57.711 58.200 0.150 0.000 1.113 352 S CB 1.394 64.633 63.200 0.065 0.000 0.972 352 S HN 0.315 nan 8.310 nan 0.000 0.465 353 E N 4.113 124.145 120.200 -0.279 0.000 2.038 353 E HA -0.200 4.152 4.350 0.004 0.000 0.195 353 E C 1.879 178.261 176.600 -0.364 0.000 1.000 353 E CA 1.349 57.255 56.400 -0.823 0.000 0.803 353 E CB 0.014 29.102 29.700 -1.019 0.000 0.750 353 E HN 0.679 nan 8.360 nan 0.000 0.448 354 R N -0.261 120.119 120.500 -0.199 0.000 2.091 354 R HA -0.136 4.206 4.340 0.004 0.000 0.238 354 R C 2.323 178.585 176.300 -0.063 0.000 1.136 354 R CA 1.372 57.408 56.100 -0.106 0.000 0.959 354 R CB -0.464 29.801 30.300 -0.058 0.000 0.856 354 R HN 0.116 nan 8.270 nan 0.000 0.437 355 V N 0.335 120.227 119.914 -0.037 0.000 2.295 355 V HA -0.240 3.882 4.120 0.004 0.000 0.246 355 V C 2.274 178.367 176.094 -0.001 0.000 1.049 355 V CA 1.953 64.251 62.300 -0.004 0.000 1.024 355 V CB -0.818 31.015 31.823 0.018 0.000 0.648 355 V HN 0.475 nan 8.190 nan 0.000 0.447 356 A N -0.284 122.536 122.820 -0.000 0.000 1.877 356 A HA -0.237 4.086 4.320 0.004 0.000 0.216 356 A C 2.408 179.991 177.584 -0.002 0.000 1.186 356 A CA 2.592 54.648 52.037 0.031 0.000 0.620 356 A CB -1.053 18.012 19.000 0.109 0.000 0.822 356 A HN 0.496 nan 8.150 nan 0.000 0.443 357 T N 0.279 114.801 114.554 -0.052 0.000 2.652 357 T HA -0.143 4.209 4.350 0.004 0.000 0.267 357 T C 1.534 176.223 174.700 -0.020 0.000 1.039 357 T CA 1.729 63.802 62.100 -0.044 0.000 1.153 357 T CB -0.491 68.332 68.868 -0.075 0.000 0.863 357 T HN 0.473 nan 8.240 nan 0.000 0.428 358 D N 0.905 121.293 120.400 -0.019 0.000 2.178 358 D HA 0.009 4.652 4.640 0.004 0.000 0.201 358 D C 1.866 178.167 176.300 0.002 0.000 0.980 358 D CA 0.705 54.702 54.000 -0.006 0.000 0.842 358 D CB -0.228 40.570 40.800 -0.003 0.000 0.948 358 D HN 0.337 nan 8.370 nan 0.000 0.472 359 L N -0.910 120.316 121.223 0.005 0.000 2.529 359 L HA 0.206 4.548 4.340 0.004 0.000 0.223 359 L C 1.196 178.072 176.870 0.010 0.000 1.113 359 L CA 0.303 55.149 54.840 0.009 0.000 0.861 359 L CB -0.073 41.993 42.059 0.011 0.000 1.012 359 L HN 0.081 nan 8.230 nan 0.000 0.461 360 G N 1.203 110.010 108.800 0.011 0.000 2.225 360 G HA2 -0.221 3.741 3.960 0.004 0.000 0.264 360 G HA3 -0.221 3.741 3.960 0.004 0.000 0.264 360 G C -0.209 174.703 174.900 0.021 0.000 1.060 360 G CA 0.126 45.235 45.100 0.014 0.000 0.833 360 G HN 0.128 nan 8.290 nan 0.000 0.498 361 V N 0.257 120.189 119.914 0.030 0.000 2.769 361 V HA 0.612 4.734 4.120 0.004 0.000 0.312 361 V C -1.829 174.304 176.094 0.066 0.000 1.061 361 V CA -1.810 60.513 62.300 0.037 0.000 0.931 361 V CB 2.204 34.046 31.823 0.031 0.000 1.010 361 V HN 0.157 nan 8.190 nan 0.000 0.433 362 P HA 0.125 nan 4.420 nan 0.000 0.268 362 P C -1.044 176.339 177.300 0.139 0.000 1.204 362 P CA 0.194 63.344 63.100 0.084 0.000 0.768 362 P CB 0.133 31.858 31.700 0.041 0.000 0.842 363 F N 2.870 122.821 119.950 0.003 0.000 2.408 363 F HA 0.424 4.954 4.527 0.004 0.000 0.344 363 F C -0.321 175.484 175.800 0.008 0.000 1.112 363 F CA -0.237 57.765 58.000 0.005 0.000 1.096 363 F CB 1.092 40.095 39.000 0.006 0.000 1.129 363 F HN 0.115 nan 8.300 nan 0.000 0.486 364 T N 4.916 119.122 114.554 -0.580 0.000 2.779 364 T HA 0.144 4.496 4.350 0.004 0.000 0.280 364 T C -0.700 173.412 174.700 -0.980 0.000 0.987 364 T CA -0.474 61.258 62.100 -0.612 0.000 0.966 364 T CB 1.152 69.875 68.868 -0.242 0.000 0.933 364 T HN 0.556 nan 8.240 nan 0.000 0.442 365 E N 4.801 124.467 120.200 -0.890 0.000 2.493 365 E HA 0.076 4.429 4.350 0.004 0.000 0.255 365 E C -1.393 175.083 176.600 -0.207 0.000 0.999 365 E CA -1.725 54.355 56.400 -0.533 0.000 0.934 365 E CB 0.758 30.302 29.700 -0.259 0.000 0.940 365 E HN 0.224 nan 8.360 nan 0.000 0.473 366 P HA -0.183 nan 4.420 nan 0.000 0.218 366 P C 0.664 177.969 177.300 0.009 0.000 1.149 366 P CA 1.334 64.440 63.100 0.010 0.000 0.817 366 P CB 0.148 31.890 31.700 0.069 0.000 0.785 367 A N 0.730 123.547 122.820 -0.005 0.000 2.019 367 A HA -0.174 4.148 4.320 0.004 0.000 0.219 367 A C 2.433 179.991 177.584 -0.044 0.000 1.164 367 A CA 2.144 54.166 52.037 -0.025 0.000 0.644 367 A CB -1.510 17.476 19.000 -0.023 0.000 0.805 367 A HN 0.388 nan 8.150 nan 0.000 0.449 368 S N -0.751 114.921 115.700 -0.046 0.000 2.368 368 S HA -0.095 4.378 4.470 0.004 0.000 0.225 368 S C 1.660 176.258 174.600 -0.004 0.000 1.030 368 S CA 1.380 59.554 58.200 -0.043 0.000 0.999 368 S CB -0.761 62.404 63.200 -0.057 0.000 0.844 368 S HN 0.240 nan 8.310 nan 0.000 0.459 369 V N 0.964 120.897 119.914 0.031 0.000 3.041 369 V HA 0.214 4.336 4.120 0.004 0.000 0.260 369 V C 1.793 177.948 176.094 0.102 0.000 1.105 369 V CA 1.114 63.480 62.300 0.110 0.000 1.125 369 V CB -0.429 31.473 31.823 0.130 0.000 0.730 369 V HN 0.524 nan 8.190 nan 0.000 0.479 370 L N -0.292 120.940 121.223 0.015 0.000 2.693 370 L HA 0.428 4.771 4.340 0.004 0.000 0.235 370 L C 1.247 178.012 176.870 -0.175 0.000 1.127 370 L CA -0.068 54.726 54.840 -0.077 0.000 0.914 370 L CB -0.136 41.882 42.059 -0.069 0.000 1.193 370 L HN 0.234 nan 8.230 nan 0.000 0.502 371 A N -0.211 122.524 122.820 -0.141 0.000 2.555 371 A HA 0.059 4.381 4.320 0.004 0.000 0.233 371 A C -0.266 177.196 177.584 -0.202 0.000 1.060 371 A CA 0.181 52.096 52.037 -0.203 0.000 0.759 371 A CB -0.258 18.634 19.000 -0.181 0.000 0.995 371 A HN 0.354 nan 8.150 nan 0.000 0.506 372 H N 0.127 119.137 119.070 -0.100 0.000 2.551 372 H HA 0.446 5.004 4.556 0.004 0.000 0.358 372 H C -0.155 175.082 175.328 -0.151 0.000 1.151 372 H CA 0.056 56.076 56.048 -0.047 0.000 1.374 372 H CB 0.660 30.404 29.762 -0.030 0.000 1.473 372 H HN 0.865 nan 8.280 nan 0.000 0.574 373 H N 0.000 119.144 119.070 0.124 0.000 2.539 373 H HA 0.000 4.558 4.556 0.004 0.000 0.296 373 H CA 0.000 56.080 56.048 0.054 0.000 1.023 373 H CB 0.000 29.782 29.762 0.034 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496