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_B 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 XXXAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 R N 1.138 121.671 120.500 0.054 0.000 2.207 2 R HA 0.683 5.022 4.340 -0.000 0.000 0.334 2 R C -1.326 174.966 176.300 -0.014 0.000 1.013 2 R CA -0.327 55.787 56.100 0.024 0.000 0.858 2 R CB 1.621 31.930 30.300 0.016 0.000 1.094 2 R HN 0.484 nan 8.270 nan 0.000 0.457 3 V N 2.930 122.824 119.914 -0.033 0.000 2.370 3 V HA 0.576 4.696 4.120 -0.000 0.000 0.279 3 V C 0.603 176.641 176.094 -0.093 0.000 1.029 3 V CA -0.787 61.471 62.300 -0.069 0.000 0.870 3 V CB 1.650 33.426 31.823 -0.079 0.000 0.984 3 V HN 0.871 nan 8.190 nan 0.000 0.451 4 G N 4.430 113.152 108.800 -0.129 0.000 2.415 4 G HA2 0.732 4.691 3.960 -0.000 0.000 0.327 4 G HA3 0.732 4.691 3.960 -0.000 0.000 0.327 4 G C -1.153 173.610 174.900 -0.227 0.000 1.182 4 G CA -0.472 44.522 45.100 -0.176 0.000 0.924 4 G HN 0.562 nan 8.290 nan 0.000 0.470 5 I N 4.098 124.532 120.570 -0.228 0.000 2.448 5 I HA 0.335 4.505 4.170 -0.000 0.000 0.281 5 I C -2.116 173.883 176.117 -0.198 0.000 1.027 5 I CA -1.996 59.169 61.300 -0.226 0.000 1.111 5 I CB 2.603 40.470 38.000 -0.222 0.000 1.236 5 I HN 0.281 nan 8.210 nan 0.000 0.452 6 P HA 0.280 nan 4.420 nan 0.000 0.280 6 P C -0.416 176.885 177.300 0.003 0.000 1.272 6 P CA -0.446 62.606 63.100 -0.080 0.000 0.819 6 P CB 0.679 32.346 31.700 -0.055 0.000 1.122 7 T N 1.517 116.108 114.554 0.062 0.000 2.919 7 T HA 0.090 4.440 4.350 -0.000 0.000 0.302 7 T C 0.372 175.130 174.700 0.097 0.000 1.031 7 T CA -0.138 62.012 62.100 0.084 0.000 1.127 7 T CB -0.084 68.841 68.868 0.094 0.000 0.952 7 T HN 0.299 nan 8.240 nan 0.000 0.540 8 E N 2.167 122.421 120.200 0.091 0.000 2.414 8 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 8 E C 1.193 177.831 176.600 0.064 0.000 1.000 8 E CA 0.189 56.639 56.400 0.082 0.000 0.914 8 E CB 0.899 30.642 29.700 0.071 0.000 0.948 8 E HN 0.847 nan 8.360 nan 0.000 0.444 9 T N -0.767 113.821 114.554 0.057 0.000 2.975 9 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 9 T C 0.645 175.343 174.700 -0.004 0.000 1.003 9 T CA -0.314 61.805 62.100 0.031 0.000 0.932 9 T CB 0.423 69.316 68.868 0.042 0.000 1.087 9 T HN 0.098 nan 8.240 nan 0.000 0.512 10 K N 2.524 122.920 120.400 -0.007 0.000 2.380 10 K HA 0.119 4.439 4.320 -0.000 0.000 0.267 10 K C 0.321 176.880 176.600 -0.068 0.000 0.990 10 K CA -0.237 56.033 56.287 -0.029 0.000 0.946 10 K CB 0.273 32.764 32.500 -0.015 0.000 0.937 10 K HN 0.264 nan 8.250 nan 0.000 0.491 11 N N 2.205 120.868 118.700 -0.062 0.000 2.447 11 N HA -0.099 4.641 4.740 -0.000 0.000 0.263 11 N C -0.528 174.900 175.510 -0.136 0.000 1.226 11 N CA 0.592 53.593 53.050 -0.082 0.000 0.906 11 N CB 0.112 38.576 38.487 -0.039 0.000 1.060 11 N HN 0.583 nan 8.380 nan 0.000 0.468 12 N N 0.397 118.926 118.700 -0.284 0.000 2.741 12 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 12 N C -1.266 173.804 175.510 -0.732 0.000 1.112 12 N CA 0.609 53.313 53.050 -0.576 0.000 0.750 12 N CB -0.565 37.834 38.487 -0.147 0.000 1.119 12 N HN 0.615 nan 8.380 nan 0.000 0.561 13 E N 0.041 119.931 120.200 -0.517 0.000 2.081 13 E HA 0.340 4.690 4.350 -0.000 0.000 0.281 13 E C -0.293 176.114 176.600 -0.321 0.000 0.986 13 E CA -0.123 56.098 56.400 -0.298 0.000 0.796 13 E CB 0.161 29.808 29.700 -0.087 0.000 1.085 13 E HN 0.302 nan 8.360 nan 0.000 0.398 14 F N 2.501 122.478 119.950 0.045 0.000 2.728 14 F HA 0.325 4.852 4.527 -0.000 0.000 0.314 14 F C 1.071 176.905 175.800 0.058 0.000 1.094 14 F CA -0.614 57.409 58.000 0.037 0.000 1.217 14 F CB 0.493 39.496 39.000 0.005 0.000 1.056 14 F HN 0.120 nan 8.300 nan 0.000 0.577 15 R N 0.581 121.214 120.500 0.221 0.000 2.726 15 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 15 R C -0.635 175.757 176.300 0.153 0.000 1.097 15 R CA -0.237 55.969 56.100 0.177 0.000 1.198 15 R CB 1.202 31.599 30.300 0.161 0.000 1.114 15 R HN -0.031 nan 8.270 nan 0.000 0.550 16 V N -0.412 119.581 119.914 0.131 0.000 3.049 16 V HA 0.472 4.591 4.120 -0.000 0.000 0.309 16 V C -0.323 175.815 176.094 0.073 0.000 1.148 16 V CA -0.338 62.031 62.300 0.115 0.000 0.990 16 V CB 2.116 34.044 31.823 0.176 0.000 1.039 16 V HN 0.869 nan 8.190 nan 0.000 0.430 17 A N 5.328 128.172 122.820 0.040 0.000 2.278 17 A HA 0.555 4.875 4.320 -0.000 0.000 0.212 17 A C 0.296 177.864 177.584 -0.026 0.000 1.213 17 A CA 0.652 52.697 52.037 0.014 0.000 0.840 17 A CB -0.473 18.539 19.000 0.020 0.000 0.866 17 A HN 0.959 nan 8.150 nan 0.000 0.489 18 I N -1.164 119.396 120.570 -0.017 0.000 2.918 18 I HA 0.386 4.556 4.170 -0.000 0.000 0.301 18 I C -0.224 175.934 176.117 0.069 0.000 1.312 18 I CA -0.287 61.000 61.300 -0.021 0.000 1.007 18 I CB 2.307 40.269 38.000 -0.062 0.000 1.281 18 I HN 0.146 nan 8.210 nan 0.000 0.440 19 T N 1.951 116.499 114.554 -0.009 0.000 2.937 19 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 19 T C -2.320 172.481 174.700 0.168 0.000 1.012 19 T CA -1.791 60.281 62.100 -0.047 0.000 0.997 19 T CB 1.621 70.163 68.868 -0.545 0.000 1.136 19 T HN 0.318 nan 8.240 nan 0.000 0.551 20 P HA -0.087 nan 4.420 nan 0.000 0.216 20 P C 1.675 179.043 177.300 0.113 0.000 1.150 20 P CA 1.738 64.935 63.100 0.162 0.000 0.843 20 P CB -0.366 31.374 31.700 0.066 0.000 0.787 21 A N -0.215 122.655 122.820 0.083 0.000 1.883 21 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 21 A C 2.517 180.133 177.584 0.053 0.000 1.186 21 A CA 2.256 54.335 52.037 0.071 0.000 0.624 21 A CB -1.886 17.164 19.000 0.083 0.000 0.822 21 A HN 0.296 nan 8.150 nan 0.000 0.444 22 G N -0.795 108.027 108.800 0.038 0.000 2.402 22 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 22 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 22 G C 1.493 176.415 174.900 0.036 0.000 1.162 22 G CA 1.164 46.278 45.100 0.025 0.000 0.777 22 G HN 0.330 nan 8.290 nan 0.000 0.539 23 V N 1.567 121.516 119.914 0.058 0.000 2.343 23 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 23 V C 3.304 179.432 176.094 0.057 0.000 1.051 23 V CA 2.019 64.351 62.300 0.054 0.000 1.036 23 V CB -0.827 31.056 31.823 0.099 0.000 0.654 23 V HN 0.463 nan 8.190 nan 0.000 0.451 24 A N -0.226 122.633 122.820 0.065 0.000 1.930 24 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 24 A C 2.200 179.811 177.584 0.045 0.000 1.175 24 A CA 1.867 53.936 52.037 0.053 0.000 0.627 24 A CB -0.431 18.601 19.000 0.053 0.000 0.815 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 E N 0.238 120.465 120.200 0.045 0.000 2.072 25 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 25 E C 1.825 178.463 176.600 0.064 0.000 0.982 25 E CA 1.013 57.439 56.400 0.043 0.000 0.803 25 E CB -0.417 29.304 29.700 0.035 0.000 0.755 25 E HN 0.578 nan 8.360 nan 0.000 0.453 26 L N -0.194 121.074 121.223 0.075 0.000 2.083 26 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 26 L C 2.386 179.338 176.870 0.138 0.000 1.083 26 L CA 1.621 56.545 54.840 0.140 0.000 0.752 26 L CB -0.458 41.649 42.059 0.080 0.000 0.899 26 L HN 0.172 nan 8.230 nan 0.000 0.433 27 T N -1.128 113.469 114.554 0.071 0.000 2.812 27 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 27 T C 2.014 176.720 174.700 0.010 0.000 1.042 27 T CA 0.948 63.072 62.100 0.040 0.000 1.140 27 T CB -0.135 68.754 68.868 0.035 0.000 0.870 27 T HN 0.243 nan 8.240 nan 0.000 0.445 28 R N 0.996 121.505 120.500 0.015 0.000 2.152 28 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 28 R C 1.844 178.127 176.300 -0.028 0.000 1.117 28 R CA 1.149 57.248 56.100 -0.002 0.000 0.981 28 R CB 0.003 30.309 30.300 0.010 0.000 0.870 28 R HN 0.274 nan 8.270 nan 0.000 0.451 29 R N -1.019 119.462 120.500 -0.032 0.000 2.320 29 R HA 0.105 4.445 4.340 -0.000 0.000 0.211 29 R C 0.734 176.858 176.300 -0.293 0.000 0.931 29 R CA 0.526 56.562 56.100 -0.107 0.000 1.071 29 R CB 0.669 30.954 30.300 -0.026 0.000 1.025 29 R HN 0.486 nan 8.270 nan 0.000 0.495 30 G N 0.737 109.406 108.800 -0.219 0.000 2.157 30 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.239 30 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.239 30 G C -0.100 174.636 174.900 -0.274 0.000 0.982 30 G CA -0.345 44.615 45.100 -0.233 0.000 0.650 30 G HN 0.372 nan 8.290 nan 0.000 0.527 31 H N 0.844 119.901 119.070 -0.022 0.000 2.551 31 H HA 0.465 5.021 4.556 -0.000 0.000 0.358 31 H C 0.248 175.564 175.328 -0.019 0.000 1.151 31 H CA 0.133 56.167 56.048 -0.023 0.000 1.374 31 H CB 0.851 30.596 29.762 -0.028 0.000 1.473 31 H HN 0.497 nan 8.280 nan 0.000 0.574 32 E N 1.181 121.444 120.200 0.105 0.000 2.175 32 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 32 E C -0.756 175.861 176.600 0.027 0.000 0.969 32 E CA -0.693 55.735 56.400 0.046 0.000 0.796 32 E CB 1.895 31.611 29.700 0.028 0.000 1.104 32 E HN 0.167 nan 8.360 nan 0.000 0.395 33 V N 4.858 124.773 119.914 0.002 0.000 2.384 33 V HA 0.342 4.461 4.120 -0.000 0.000 0.287 33 V C -0.313 175.741 176.094 -0.067 0.000 1.020 33 V CA -0.725 61.550 62.300 -0.041 0.000 0.850 33 V CB 0.786 32.578 31.823 -0.051 0.000 0.987 33 V HN 0.529 nan 8.190 nan 0.000 0.436 34 L N 6.302 127.472 121.223 -0.089 0.000 2.333 34 L HA 0.677 5.017 4.340 -0.000 0.000 0.280 34 L C -0.761 176.023 176.870 -0.143 0.000 1.004 34 L CA -0.422 54.365 54.840 -0.089 0.000 0.820 34 L CB 1.934 43.956 42.059 -0.060 0.000 1.247 34 L HN 0.474 nan 8.230 nan 0.000 0.416 35 I N 2.524 123.002 120.570 -0.153 0.000 2.499 35 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 35 I C -0.082 175.969 176.117 -0.110 0.000 1.048 35 I CA -0.561 60.608 61.300 -0.218 0.000 1.062 35 I CB 2.483 40.211 38.000 -0.452 0.000 1.238 35 I HN 0.668 nan 8.210 nan 0.000 0.426 36 Q N 4.738 124.494 119.800 -0.073 0.000 2.264 36 Q HA 0.153 4.493 4.340 -0.000 0.000 0.296 36 Q C 0.249 176.268 176.000 0.031 0.000 1.103 36 Q CA -0.277 55.525 55.803 -0.003 0.000 0.967 36 Q CB 0.754 29.507 28.738 0.025 0.000 1.090 36 Q HN 0.748 nan 8.270 nan 0.000 0.379 37 A N 4.044 126.893 122.820 0.048 0.000 2.572 37 A HA 0.265 4.585 4.320 -0.000 0.000 0.256 37 A C 1.247 178.886 177.584 0.090 0.000 1.041 37 A CA 0.892 52.974 52.037 0.075 0.000 0.790 37 A CB -0.823 18.212 19.000 0.060 0.000 0.947 37 A HN 1.375 nan 8.150 nan 0.000 0.518 38 G N 0.901 109.776 108.800 0.125 0.000 2.176 38 G HA2 0.050 4.010 3.960 -0.000 0.000 0.232 38 G HA3 0.050 4.010 3.960 -0.000 0.000 0.232 38 G C 1.074 176.064 174.900 0.150 0.000 0.986 38 G CA 0.903 46.076 45.100 0.121 0.000 0.643 38 G HN 2.005 nan 8.290 nan 0.000 0.522 39 A N 0.129 123.056 122.820 0.180 0.000 2.015 39 A HA 0.441 4.761 4.320 -0.000 0.000 0.219 39 A C 2.432 180.165 177.584 0.248 0.000 1.163 39 A CA 2.261 54.404 52.037 0.177 0.000 0.646 39 A CB -0.383 18.676 19.000 0.097 0.000 0.806 39 A HN 1.566 nan 8.150 nan 0.000 0.448 40 G N -1.272 107.738 108.800 0.351 0.000 3.126 40 G HA2 0.171 4.130 3.960 -0.000 0.000 0.224 40 G HA3 0.171 4.130 3.960 -0.000 0.000 0.224 40 G C 1.030 175.987 174.900 0.094 0.000 1.142 40 G CA 0.445 45.696 45.100 0.252 0.000 0.759 40 G HN 0.571 nan 8.290 nan 0.000 0.550 41 E N 0.583 120.838 120.200 0.091 0.000 2.160 41 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 41 E C 2.619 179.229 176.600 0.016 0.000 0.991 41 E CA 0.778 57.200 56.400 0.037 0.000 0.810 41 E CB -0.095 29.632 29.700 0.044 0.000 0.742 41 E HN 0.374 nan 8.360 nan 0.000 0.466 42 G N 0.426 109.267 108.800 0.069 0.000 2.432 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 42 G C 1.405 176.313 174.900 0.014 0.000 1.135 42 G CA 0.693 45.808 45.100 0.024 0.000 0.767 42 G HN 0.146 nan 8.290 nan 0.000 0.550 43 S N 0.327 116.072 115.700 0.074 0.000 2.622 43 S HA 0.495 4.965 4.470 -0.000 0.000 0.236 43 S C 1.228 175.859 174.600 0.052 0.000 0.956 43 S CA 0.473 58.724 58.200 0.085 0.000 0.971 43 S CB 0.166 63.445 63.200 0.132 0.000 0.782 43 S HN 1.300 nan 8.310 nan 0.000 0.468 44 A N 0.981 123.799 122.820 -0.004 0.000 2.869 44 A HA -0.192 4.128 4.320 -0.000 0.000 0.280 44 A C 0.087 177.642 177.584 -0.048 0.000 1.458 44 A CA 0.560 52.580 52.037 -0.028 0.000 0.776 44 A CB -2.302 16.680 19.000 -0.029 0.000 1.028 44 A HN 0.553 nan 8.150 nan 0.000 0.547 45 I N 1.442 121.957 120.570 -0.091 0.000 2.382 45 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 45 I C 0.882 176.850 176.117 -0.248 0.000 1.007 45 I CA 0.058 61.205 61.300 -0.256 0.000 1.142 45 I CB 1.907 39.603 38.000 -0.506 0.000 1.289 45 I HN 0.487 nan 8.210 nan 0.000 0.453 46 T N -0.099 114.334 114.554 -0.203 0.000 2.882 46 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 46 T C 0.786 175.425 174.700 -0.102 0.000 1.014 46 T CA -0.614 61.423 62.100 -0.105 0.000 1.049 46 T CB 1.309 70.138 68.868 -0.065 0.000 1.001 46 T HN 0.432 nan 8.240 nan 0.000 0.525 47 D N 1.367 121.791 120.400 0.039 0.000 2.182 47 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 47 D C 2.255 178.618 176.300 0.105 0.000 0.986 47 D CA 1.646 55.734 54.000 0.147 0.000 0.847 47 D CB -0.669 40.204 40.800 0.122 0.000 0.942 47 D HN 0.772 nan 8.370 nan 0.000 0.467 48 A N 0.961 123.803 122.820 0.036 0.000 1.930 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 48 A C 1.825 179.419 177.584 0.015 0.000 1.175 48 A CA 1.546 53.600 52.037 0.028 0.000 0.627 48 A CB -0.275 18.730 19.000 0.008 0.000 0.815 48 A HN 0.038 nan 8.150 nan 0.000 0.443 49 D N -0.489 119.880 120.400 -0.051 0.000 2.084 49 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 49 D C 1.746 178.037 176.300 -0.016 0.000 0.990 49 D CA 1.179 55.127 54.000 -0.088 0.000 0.826 49 D CB -0.593 40.082 40.800 -0.208 0.000 0.971 49 D HN 0.573 nan 8.370 nan 0.000 0.453 50 F N 1.128 121.090 119.950 0.019 0.000 2.091 50 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 50 F C 2.560 178.368 175.800 0.013 0.000 1.103 50 F CA 0.977 58.985 58.000 0.013 0.000 1.228 50 F CB -0.070 38.936 39.000 0.009 0.000 0.984 50 F HN -0.088 nan 8.300 nan 0.000 0.477 51 K N 0.639 121.169 120.400 0.217 0.000 2.097 51 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 51 K C 2.121 178.774 176.600 0.089 0.000 1.049 51 K CA 1.145 57.507 56.287 0.124 0.000 0.933 51 K CB -0.240 32.314 32.500 0.091 0.000 0.717 51 K HN 0.191 nan 8.250 nan 0.000 0.442 52 A N 0.670 123.537 122.820 0.077 0.000 1.969 52 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 52 A C 2.170 179.791 177.584 0.061 0.000 1.169 52 A CA 1.553 53.622 52.037 0.054 0.000 0.635 52 A CB -0.567 18.455 19.000 0.037 0.000 0.810 52 A HN 0.439 nan 8.150 nan 0.000 0.445 53 A N -2.017 120.855 122.820 0.087 0.000 2.206 53 A HA 0.403 4.723 4.320 -0.000 0.000 0.211 53 A C 1.702 179.333 177.584 0.077 0.000 1.158 53 A CA 1.360 53.450 52.037 0.088 0.000 0.761 53 A CB -0.660 18.415 19.000 0.126 0.000 0.801 53 A HN 1.776 nan 8.150 nan 0.000 0.473 54 G N -2.572 106.272 108.800 0.073 0.000 2.192 54 G HA2 0.190 4.150 3.960 -0.000 0.000 0.193 54 G HA3 0.190 4.150 3.960 -0.000 0.000 0.193 54 G C 0.405 175.330 174.900 0.042 0.000 0.999 54 G CA 0.070 45.200 45.100 0.050 0.000 0.659 54 G HN 1.416 nan 8.290 nan 0.000 0.503 55 A N -0.028 122.824 122.820 0.054 0.000 2.366 55 A HA 0.650 4.970 4.320 -0.000 0.000 0.249 55 A C 0.528 178.121 177.584 0.015 0.000 1.084 55 A CA 0.796 52.840 52.037 0.011 0.000 0.794 55 A CB 0.506 19.491 19.000 -0.025 0.000 1.034 55 A HN 0.770 nan 8.150 nan 0.000 0.491 56 Q N 1.716 121.511 119.800 -0.009 0.000 2.347 56 Q HA 0.425 4.765 4.340 -0.000 0.000 0.262 56 Q C -1.346 174.648 176.000 -0.009 0.000 0.980 56 Q CA -0.718 55.086 55.803 0.001 0.000 0.867 56 Q CB 0.631 29.369 28.738 -0.000 0.000 1.242 56 Q HN 0.608 nan 8.270 nan 0.000 0.453 57 L N 4.917 126.149 121.223 0.014 0.000 2.367 57 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 57 L C 0.099 176.979 176.870 0.017 0.000 1.129 57 L CA -0.017 54.834 54.840 0.019 0.000 0.839 57 L CB 0.878 42.969 42.059 0.053 0.000 1.133 57 L HN 0.593 nan 8.230 nan 0.000 0.453 58 V N 0.481 120.402 119.914 0.012 0.000 2.769 58 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 58 V C 0.920 177.032 176.094 0.031 0.000 1.061 58 V CA -0.218 62.094 62.300 0.020 0.000 0.931 58 V CB 1.545 33.377 31.823 0.015 0.000 1.010 58 V HN 0.791 nan 8.190 nan 0.000 0.433 59 G N 3.063 111.883 108.800 0.034 0.000 2.422 59 G HA2 0.082 4.042 3.960 -0.000 0.000 0.218 59 G HA3 0.082 4.042 3.960 -0.000 0.000 0.218 59 G C 0.682 175.610 174.900 0.046 0.000 1.146 59 G CA 1.247 46.370 45.100 0.039 0.000 0.769 59 G HN 1.359 nan 8.290 nan 0.000 0.547 60 T N -3.791 110.794 114.554 0.051 0.000 2.863 60 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 60 T C 1.212 175.967 174.700 0.092 0.000 1.009 60 T CA 0.178 62.316 62.100 0.065 0.000 0.989 60 T CB 2.090 70.993 68.868 0.058 0.000 1.004 60 T HN 0.240 nan 8.240 nan 0.000 0.455 61 A N 2.049 124.943 122.820 0.122 0.000 1.917 61 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 61 A C 1.945 179.701 177.584 0.286 0.000 1.182 61 A CA 2.108 54.276 52.037 0.218 0.000 0.633 61 A CB -1.142 17.991 19.000 0.222 0.000 0.819 61 A HN 0.909 nan 8.150 nan 0.000 0.448 62 D N -1.005 119.495 120.400 0.167 0.000 2.106 62 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 62 D C 2.093 178.491 176.300 0.163 0.000 0.997 62 D CA 1.720 55.802 54.000 0.137 0.000 0.834 62 D CB -0.413 40.425 40.800 0.064 0.000 0.956 62 D HN 0.664 nan 8.370 nan 0.000 0.448 63 Q N 0.157 120.027 119.800 0.117 0.000 2.096 63 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 63 Q C 2.159 178.216 176.000 0.094 0.000 0.982 63 Q CA 1.088 56.946 55.803 0.091 0.000 0.850 63 Q CB 0.084 28.858 28.738 0.059 0.000 0.901 63 Q HN 0.132 nan 8.270 nan 0.000 0.422 64 V N -0.435 119.536 119.914 0.095 0.000 2.287 64 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 64 V C 1.695 177.809 176.094 0.034 0.000 1.053 64 V CA 2.036 64.347 62.300 0.018 0.000 1.027 64 V CB -0.737 31.049 31.823 -0.062 0.000 0.646 64 V HN 0.508 nan 8.190 nan 0.000 0.447 65 W N 0.012 121.316 121.300 0.007 0.000 2.388 65 W HA -0.016 4.644 4.660 -0.000 0.000 0.294 65 W C 2.618 179.146 176.519 0.015 0.000 1.212 65 W CA 1.443 58.795 57.345 0.012 0.000 1.271 65 W CB -0.648 28.821 29.460 0.014 0.000 1.126 65 W HN 0.178 nan 8.180 nan 0.000 0.535 66 A N -0.083 122.881 122.820 0.240 0.000 1.969 66 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 66 A C 1.432 179.076 177.584 0.099 0.000 1.169 66 A CA 2.091 54.217 52.037 0.147 0.000 0.635 66 A CB -0.517 18.548 19.000 0.109 0.000 0.810 66 A HN 0.150 nan 8.150 nan 0.000 0.445 67 D N -0.774 119.671 120.400 0.074 0.000 2.392 67 D HA 0.315 4.955 4.640 -0.000 0.000 0.206 67 D C 0.687 177.002 176.300 0.025 0.000 1.046 67 D CA 0.711 54.737 54.000 0.044 0.000 0.865 67 D CB -0.006 40.813 40.800 0.031 0.000 0.969 67 D HN 0.368 nan 8.370 nan 0.000 0.509 68 A N 1.134 123.960 122.820 0.009 0.000 2.409 68 A HA 0.157 4.477 4.320 -0.000 0.000 0.262 68 A C 0.775 178.362 177.584 0.005 0.000 1.113 68 A CA -0.226 51.797 52.037 -0.023 0.000 0.790 68 A CB 0.511 19.453 19.000 -0.096 0.000 1.046 68 A HN -0.106 nan 8.150 nan 0.000 0.496 69 D N 0.919 121.325 120.400 0.010 0.000 2.249 69 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 69 D C 0.014 176.326 176.300 0.018 0.000 0.962 69 D CA 0.898 54.918 54.000 0.033 0.000 0.860 69 D CB 0.203 41.029 40.800 0.044 0.000 0.955 69 D HN 0.373 nan 8.370 nan 0.000 0.505 70 L N 1.574 122.786 121.223 -0.018 0.000 2.376 70 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 70 L C -1.485 175.339 176.870 -0.076 0.000 0.987 70 L CA -0.640 54.182 54.840 -0.029 0.000 0.828 70 L CB 2.104 44.144 42.059 -0.032 0.000 1.249 70 L HN -0.242 nan 8.230 nan 0.000 0.409 71 L N 6.754 127.912 121.223 -0.108 0.000 2.280 71 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 71 L C -1.194 175.572 176.870 -0.174 0.000 1.023 71 L CA -0.375 54.319 54.840 -0.243 0.000 0.819 71 L CB 1.228 43.016 42.059 -0.451 0.000 1.212 71 L HN 0.657 nan 8.230 nan 0.000 0.420 72 L N 5.577 126.708 121.223 -0.153 0.000 2.289 72 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 72 L C 0.071 176.865 176.870 -0.126 0.000 1.049 72 L CA -0.445 54.353 54.840 -0.070 0.000 0.804 72 L CB 1.534 43.586 42.059 -0.011 0.000 1.195 72 L HN 0.583 nan 8.230 nan 0.000 0.428 73 K N 1.302 121.632 120.400 -0.116 0.000 2.439 73 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 73 K C 0.098 176.696 176.600 -0.004 0.000 1.032 73 K CA -0.822 55.422 56.287 -0.070 0.000 0.882 73 K CB 2.661 35.122 32.500 -0.064 0.000 1.420 73 K HN 0.203 nan 8.250 nan 0.000 0.455 74 V N 0.320 120.288 119.914 0.089 0.000 2.627 74 V HA 0.087 4.207 4.120 -0.000 0.000 0.239 74 V C 0.335 176.591 176.094 0.270 0.000 1.077 74 V CA 0.940 63.379 62.300 0.231 0.000 1.103 74 V CB 0.070 32.029 31.823 0.226 0.000 0.802 74 V HN 0.506 nan 8.190 nan 0.000 0.482 75 K N 1.302 121.810 120.400 0.181 0.000 2.168 75 K HA 0.352 4.672 4.320 -0.000 0.000 0.239 75 K C 0.002 176.684 176.600 0.136 0.000 0.999 75 K CA -0.582 55.816 56.287 0.185 0.000 0.900 75 K CB 0.800 33.383 32.500 0.139 0.000 1.111 75 K HN 0.376 nan 8.250 nan 0.000 0.452 76 E N 1.636 121.927 120.200 0.152 0.000 2.390 76 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 76 E C -2.339 174.357 176.600 0.158 0.000 1.076 76 E CA -1.685 54.798 56.400 0.138 0.000 0.905 76 E CB -0.269 29.520 29.700 0.149 0.000 0.984 76 E HN 0.109 nan 8.360 nan 0.000 0.427 77 P HA 0.072 nan 4.420 nan 0.000 0.265 77 P C -0.202 177.203 177.300 0.175 0.000 1.193 77 P CA 0.246 63.480 63.100 0.224 0.000 0.765 77 P CB 0.253 32.117 31.700 0.273 0.000 0.823 78 I N -0.704 119.868 120.570 0.002 0.000 3.062 78 I HA 0.633 4.803 4.170 -0.000 0.000 0.316 78 I C 1.414 177.133 176.117 -0.665 0.000 1.041 78 I CA -1.067 60.124 61.300 -0.180 0.000 1.069 78 I CB 0.920 38.848 38.000 -0.121 0.000 1.300 78 I HN 0.241 nan 8.210 nan 0.000 0.518 79 A N 2.525 124.817 122.820 -0.881 0.000 1.896 79 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 79 A C 2.283 179.431 177.584 -0.726 0.000 1.206 79 A CA 2.961 54.283 52.037 -1.192 0.000 0.647 79 A CB -1.507 17.169 19.000 -0.540 0.000 0.828 79 A HN 1.093 nan 8.150 nan 0.000 0.455 80 A N -0.868 121.713 122.820 -0.399 0.000 2.125 80 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 80 A C 1.745 179.177 177.584 -0.253 0.000 1.156 80 A CA 1.638 53.525 52.037 -0.250 0.000 0.671 80 A CB -0.433 18.470 19.000 -0.163 0.000 0.794 80 A HN 0.710 nan 8.150 nan 0.000 0.459 81 E N -1.708 118.309 120.200 -0.306 0.000 2.474 81 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 81 E C 0.927 177.347 176.600 -0.300 0.000 1.039 81 E CA -0.175 56.005 56.400 -0.366 0.000 0.881 81 E CB -0.019 29.495 29.700 -0.310 0.000 0.970 81 E HN 0.679 nan 8.360 nan 0.000 0.486 82 Y N 0.644 120.796 120.300 -0.246 0.000 2.207 82 Y HA -0.086 4.464 4.550 -0.000 0.000 0.287 82 Y C 2.522 178.292 175.900 -0.217 0.000 1.156 82 Y CA 1.236 59.215 58.100 -0.202 0.000 1.182 82 Y CB -1.044 37.343 38.460 -0.122 0.000 0.979 82 Y HN 0.098 nan 8.280 nan 0.000 0.521 83 G N -0.605 108.165 108.800 -0.050 0.000 2.679 83 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 83 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 83 G C 1.763 176.567 174.900 -0.159 0.000 1.137 83 G CA 0.072 45.120 45.100 -0.086 0.000 0.787 83 G HN 0.303 nan 8.290 nan 0.000 0.534 84 R N -0.723 119.579 120.500 -0.329 0.000 2.223 84 R HA 0.235 4.575 4.340 -0.000 0.000 0.198 84 R C 0.487 176.620 176.300 -0.278 0.000 0.984 84 R CA -0.325 55.503 56.100 -0.455 0.000 1.018 84 R CB -0.033 29.618 30.300 -1.082 0.000 0.945 84 R HN 0.284 nan 8.270 nan 0.000 0.479 85 L N 2.846 123.918 121.223 -0.251 0.000 2.514 85 L HA -0.001 4.339 4.340 -0.000 0.000 0.280 85 L C 0.335 177.229 176.870 0.040 0.000 1.223 85 L CA 0.671 55.505 54.840 -0.010 0.000 0.864 85 L CB 0.105 42.138 42.059 -0.043 0.000 1.118 85 L HN 0.168 nan 8.230 nan 0.000 0.494 86 R N 0.996 121.555 120.500 0.097 0.000 2.680 86 R HA 0.401 4.741 4.340 -0.000 0.000 0.269 86 R C -0.882 175.467 176.300 0.081 0.000 1.026 86 R CA -1.145 55.007 56.100 0.086 0.000 0.889 86 R CB 0.945 31.316 30.300 0.119 0.000 1.241 86 R HN 0.367 nan 8.270 nan 0.000 0.463 87 H N 0.565 119.637 119.070 0.004 0.000 3.064 87 H HA 0.051 4.607 4.556 -0.000 0.000 0.329 87 H C 1.375 176.719 175.328 0.026 0.000 1.020 87 H CA 2.466 58.508 56.048 -0.011 0.000 1.402 87 H CB 0.967 30.721 29.762 -0.014 0.000 1.379 87 H HN 0.943 nan 8.280 nan 0.000 0.594 88 G N 3.367 112.320 108.800 0.255 0.000 2.199 88 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 88 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 88 G C 0.432 175.424 174.900 0.154 0.000 0.982 88 G CA 0.536 45.756 45.100 0.200 0.000 0.632 88 G HN 0.732 nan 8.290 nan 0.000 0.529 89 Q N 0.041 119.913 119.800 0.120 0.000 2.235 89 Q HA 0.713 5.053 4.340 -0.000 0.000 0.256 89 Q C -0.202 175.827 176.000 0.048 0.000 0.951 89 Q CA -1.008 54.849 55.803 0.091 0.000 0.890 89 Q CB 0.922 29.723 28.738 0.105 0.000 1.279 89 Q HN 0.390 nan 8.270 nan 0.000 0.444 90 I N 3.882 124.472 120.570 0.033 0.000 2.336 90 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 90 I C -0.739 175.369 176.117 -0.016 0.000 0.991 90 I CA -0.811 60.477 61.300 -0.020 0.000 1.227 90 I CB 1.298 39.298 38.000 0.001 0.000 1.366 90 I HN 0.505 nan 8.210 nan 0.000 0.466 91 L N 7.741 128.953 121.223 -0.019 0.000 2.296 91 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 91 L C -1.515 175.386 176.870 0.051 0.000 1.023 91 L CA -0.101 54.740 54.840 0.001 0.000 0.812 91 L CB 1.199 43.281 42.059 0.037 0.000 1.223 91 L HN 0.415 nan 8.230 nan 0.000 0.421 92 F N 4.967 124.805 119.950 -0.187 0.000 2.577 92 F HA 0.731 5.258 4.527 -0.000 0.000 0.344 92 F C -0.479 174.979 175.800 -0.570 0.000 1.145 92 F CA -0.175 57.676 58.000 -0.249 0.000 0.996 92 F CB 1.272 40.238 39.000 -0.057 0.000 1.248 92 F HN 0.681 nan 8.300 nan 0.000 0.447 93 T N 4.462 118.389 114.554 -1.045 0.000 2.700 93 T HA 0.426 4.776 4.350 -0.000 0.000 0.307 93 T C -1.482 172.477 174.700 -1.234 0.000 1.580 93 T CA -0.497 60.748 62.100 -1.425 0.000 0.992 93 T CB 0.395 68.978 68.868 -0.476 0.000 1.577 93 T HN 0.146 nan 8.240 nan 0.000 0.496 94 F N 2.552 122.131 119.950 -0.619 0.000 2.506 94 F HA 0.354 4.881 4.527 -0.000 0.000 0.371 94 F C 1.349 177.024 175.800 -0.208 0.000 1.078 94 F CA -0.049 57.787 58.000 -0.272 0.000 1.195 94 F CB 0.595 39.612 39.000 0.027 0.000 1.099 94 F HN 0.365 nan 8.300 nan 0.000 0.548 95 L N 2.156 123.317 121.223 -0.103 0.000 2.433 95 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 95 L C 0.535 177.437 176.870 0.053 0.000 1.059 95 L CA -0.043 54.779 54.840 -0.030 0.000 0.835 95 L CB -0.187 41.837 42.059 -0.059 0.000 1.076 95 L HN 0.591 nan 8.230 nan 0.000 0.481 96 H N 0.886 120.004 119.070 0.079 0.000 2.604 96 H HA -0.164 4.392 4.556 -0.000 0.000 0.321 96 H C 1.328 176.675 175.328 0.033 0.000 1.132 96 H CA 0.447 56.526 56.048 0.052 0.000 1.129 96 H CB -1.630 28.155 29.762 0.038 0.000 1.526 96 H HN 0.328 nan 8.280 nan 0.000 0.415 97 L N -0.586 120.683 121.223 0.077 0.000 2.131 97 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 97 L C 2.702 179.601 176.870 0.049 0.000 1.092 97 L CA 1.376 56.247 54.840 0.051 0.000 0.759 97 L CB -0.332 41.738 42.059 0.018 0.000 0.903 97 L HN 0.515 nan 8.230 nan 0.000 0.435 98 A N 0.124 122.977 122.820 0.054 0.000 2.019 98 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 98 A C 2.374 179.982 177.584 0.040 0.000 1.164 98 A CA 1.584 53.644 52.037 0.039 0.000 0.644 98 A CB -0.451 18.571 19.000 0.036 0.000 0.805 98 A HN 0.405 nan 8.150 nan 0.000 0.449 99 A N -1.632 121.224 122.820 0.059 0.000 2.238 99 A HA 0.377 4.697 4.320 -0.000 0.000 0.208 99 A C 1.066 178.672 177.584 0.037 0.000 1.177 99 A CA 0.999 53.060 52.037 0.040 0.000 0.804 99 A CB -0.208 18.812 19.000 0.033 0.000 0.823 99 A HN 0.511 nan 8.150 nan 0.000 0.482 100 S N -1.077 114.650 115.700 0.045 0.000 2.673 100 S HA 0.356 4.826 4.470 -0.000 0.000 0.256 100 S C 0.577 175.192 174.600 0.025 0.000 1.141 100 S CA -0.647 57.579 58.200 0.043 0.000 1.109 100 S CB 0.575 63.816 63.200 0.069 0.000 1.101 100 S HN 0.479 nan 8.310 nan 0.000 0.471 101 R N 3.035 123.544 120.500 0.015 0.000 2.092 101 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 101 R C 2.116 178.405 176.300 -0.019 0.000 1.119 101 R CA 1.750 57.849 56.100 -0.003 0.000 0.970 101 R CB -0.334 29.965 30.300 -0.002 0.000 0.864 101 R HN 0.702 nan 8.270 nan 0.000 0.440 102 A N 0.184 123.011 122.820 0.012 0.000 1.902 102 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 102 A C 2.439 179.956 177.584 -0.113 0.000 1.181 102 A CA 1.588 53.635 52.037 0.018 0.000 0.623 102 A CB -1.156 17.932 19.000 0.147 0.000 0.818 102 A HN 0.609 nan 8.150 nan 0.000 0.443 103 C N -1.153 118.136 119.300 -0.019 0.000 2.453 103 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 103 C C 3.001 177.888 174.990 -0.171 0.000 1.262 103 C CA 1.944 60.906 59.018 -0.093 0.000 1.718 103 C CB -1.442 26.344 27.740 0.076 0.000 2.031 103 C HN 0.620 nan 8.230 nan 0.000 0.480 104 T N 0.606 115.105 114.554 -0.091 0.000 2.652 104 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 104 T C 1.369 175.992 174.700 -0.129 0.000 1.039 104 T CA 2.123 64.173 62.100 -0.084 0.000 1.153 104 T CB -0.502 68.340 68.868 -0.043 0.000 0.863 104 T HN 0.558 nan 8.240 nan 0.000 0.428 105 D N 1.048 121.363 120.400 -0.142 0.000 2.123 105 D HA -0.033 4.607 4.640 -0.000 0.000 0.196 105 D C 2.385 178.551 176.300 -0.223 0.000 0.992 105 D CA 1.263 55.171 54.000 -0.152 0.000 0.833 105 D CB -0.560 40.169 40.800 -0.118 0.000 0.954 105 D HN 0.380 nan 8.370 nan 0.000 0.455 106 A N 0.917 123.507 122.820 -0.382 0.000 1.873 106 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 106 A C 2.456 179.855 177.584 -0.308 0.000 1.193 106 A CA 1.322 53.057 52.037 -0.503 0.000 0.629 106 A CB -0.947 17.348 19.000 -1.175 0.000 0.826 106 A HN 0.249 nan 8.150 nan 0.000 0.447 107 L N -0.849 120.226 121.223 -0.247 0.000 2.012 107 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 107 L C 2.662 179.437 176.870 -0.157 0.000 1.073 107 L CA 1.371 56.116 54.840 -0.158 0.000 0.748 107 L CB -0.681 41.309 42.059 -0.114 0.000 0.891 107 L HN 0.389 nan 8.230 nan 0.000 0.431 108 L N -0.554 120.579 121.223 -0.150 0.000 2.017 108 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 108 L C 2.312 179.090 176.870 -0.152 0.000 1.073 108 L CA 1.147 55.902 54.840 -0.142 0.000 0.745 108 L CB -0.717 41.276 42.059 -0.109 0.000 0.894 108 L HN 0.258 nan 8.230 nan 0.000 0.432 109 D N -0.210 120.104 120.400 -0.145 0.000 2.123 109 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 109 D C 2.407 178.628 176.300 -0.133 0.000 0.992 109 D CA 1.761 55.685 54.000 -0.125 0.000 0.833 109 D CB -0.170 40.561 40.800 -0.115 0.000 0.954 109 D HN 0.350 nan 8.370 nan 0.000 0.455 110 S N -0.799 114.813 115.700 -0.147 0.000 2.453 110 S HA 0.064 4.533 4.470 -0.000 0.000 0.231 110 S C 1.897 176.361 174.600 -0.226 0.000 1.005 110 S CA 1.274 59.392 58.200 -0.136 0.000 0.949 110 S CB -0.070 63.066 63.200 -0.107 0.000 0.774 110 S HN 0.365 nan 8.310 nan 0.000 0.510 111 G N 0.413 109.027 108.800 -0.310 0.000 2.179 111 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 111 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 111 G C 0.236 174.863 174.900 -0.456 0.000 0.977 111 G CA 0.511 45.282 45.100 -0.548 0.000 0.641 111 G HN 0.841 nan 8.290 nan 0.000 0.533 112 T N 0.999 115.405 114.554 -0.247 0.000 2.903 112 T HA 0.461 4.811 4.350 -0.000 0.000 0.314 112 T C 0.804 175.398 174.700 -0.176 0.000 1.078 112 T CA 1.165 63.178 62.100 -0.144 0.000 1.114 112 T CB 0.319 69.160 68.868 -0.044 0.000 0.987 112 T HN 0.278 nan 8.240 nan 0.000 0.548 113 T N 4.096 118.556 114.554 -0.157 0.000 2.743 113 T HA 0.494 4.844 4.350 -0.000 0.000 0.293 113 T C -0.124 174.447 174.700 -0.214 0.000 0.945 113 T CA -0.672 61.270 62.100 -0.264 0.000 1.030 113 T CB 0.533 69.089 68.868 -0.519 0.000 0.912 113 T HN 0.689 nan 8.240 nan 0.000 0.483 114 S N 3.267 118.854 115.700 -0.188 0.000 2.536 114 S HA 0.820 5.289 4.470 -0.000 0.000 0.298 114 S C -0.756 173.781 174.600 -0.105 0.000 1.083 114 S CA -0.974 57.158 58.200 -0.113 0.000 0.995 114 S CB 1.165 64.323 63.200 -0.069 0.000 1.058 114 S HN 0.589 nan 8.310 nan 0.000 0.488 115 I N 1.458 122.006 120.570 -0.037 0.000 2.533 115 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 115 I C -0.188 175.983 176.117 0.090 0.000 1.056 115 I CA -1.097 60.217 61.300 0.023 0.000 1.057 115 I CB 2.068 40.046 38.000 -0.037 0.000 1.240 115 I HN 0.896 nan 8.210 nan 0.000 0.423 116 A N 5.534 128.369 122.820 0.024 0.000 2.276 116 A HA 0.417 4.736 4.320 -0.000 0.000 0.300 116 A C 0.534 178.100 177.584 -0.029 0.000 1.235 116 A CA -0.242 51.752 52.037 -0.072 0.000 0.867 116 A CB 0.038 18.999 19.000 -0.065 0.000 1.137 116 A HN 0.843 nan 8.150 nan 0.000 0.527 117 Y N 1.169 121.288 120.300 -0.302 0.000 2.102 117 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 117 Y C 2.602 178.377 175.900 -0.208 0.000 1.178 117 Y CA 1.410 59.213 58.100 -0.495 0.000 1.146 117 Y CB 0.123 37.844 38.460 -1.232 0.000 0.968 117 Y HN 0.851 nan 8.280 nan 0.000 0.504 118 E N 0.476 120.750 120.200 0.123 0.000 2.358 118 E HA -0.115 4.234 4.350 -0.000 0.000 0.195 118 E C 1.418 178.071 176.600 0.088 0.000 1.010 118 E CA 1.608 58.131 56.400 0.206 0.000 0.856 118 E CB -0.600 29.225 29.700 0.209 0.000 0.795 118 E HN 0.529 nan 8.360 nan 0.000 0.504 119 T N -1.554 113.024 114.554 0.041 0.000 3.040 119 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 119 T C 0.852 175.565 174.700 0.021 0.000 1.058 119 T CA -0.306 61.812 62.100 0.030 0.000 0.988 119 T CB -0.013 68.868 68.868 0.021 0.000 0.993 119 T HN -0.072 nan 8.240 nan 0.000 0.519 120 V N 2.496 122.411 119.914 0.002 0.000 2.557 120 V HA 0.222 4.342 4.120 -0.000 0.000 0.301 120 V C 0.008 176.087 176.094 -0.025 0.000 1.026 120 V CA 0.352 62.621 62.300 -0.052 0.000 1.137 120 V CB 0.351 32.054 31.823 -0.199 0.000 0.917 120 V HN 0.637 nan 8.190 nan 0.000 0.484 121 Q N 3.559 123.363 119.800 0.007 0.000 2.281 121 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 121 Q C -0.337 175.698 176.000 0.058 0.000 0.989 121 Q CA -0.599 55.225 55.803 0.036 0.000 0.852 121 Q CB 2.145 30.905 28.738 0.036 0.000 1.337 121 Q HN 0.880 nan 8.270 nan 0.000 0.418 122 T N -0.387 114.209 114.554 0.070 0.000 2.788 122 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 122 T C 1.021 175.755 174.700 0.056 0.000 0.984 122 T CA 0.074 62.219 62.100 0.076 0.000 0.972 122 T CB 1.184 70.102 68.868 0.084 0.000 1.039 122 T HN 0.636 nan 8.240 nan 0.000 0.530 123 A N 0.376 123.227 122.820 0.051 0.000 2.169 123 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 123 A C 1.742 179.347 177.584 0.034 0.000 1.153 123 A CA 0.894 52.956 52.037 0.040 0.000 0.756 123 A CB -0.778 18.244 19.000 0.037 0.000 0.813 123 A HN 0.924 nan 8.150 nan 0.000 0.471 124 D N -1.985 118.435 120.400 0.034 0.000 2.349 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 124 D C 1.222 177.540 176.300 0.030 0.000 1.029 124 D CA 0.967 54.985 54.000 0.029 0.000 0.879 124 D CB -0.440 40.376 40.800 0.027 0.000 0.906 124 D HN 0.665 nan 8.370 nan 0.000 0.528 125 G N -0.332 108.489 108.800 0.035 0.000 2.194 125 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 125 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 125 G C 0.571 175.494 174.900 0.038 0.000 0.987 125 G CA 0.194 45.314 45.100 0.034 0.000 0.635 125 G HN 0.817 nan 8.290 nan 0.000 0.520 126 A N 0.006 122.851 122.820 0.041 0.000 2.466 126 A HA 0.644 4.964 4.320 -0.000 0.000 0.238 126 A C 0.557 178.172 177.584 0.051 0.000 1.074 126 A CA 0.445 52.509 52.037 0.045 0.000 0.774 126 A CB 0.255 19.282 19.000 0.045 0.000 1.015 126 A HN 0.954 nan 8.150 nan 0.000 0.498 127 L N 3.336 124.592 121.223 0.055 0.000 2.426 127 L HA 0.282 4.622 4.340 -0.000 0.000 0.255 127 L C -1.443 175.465 176.870 0.063 0.000 1.080 127 L CA -1.356 53.519 54.840 0.058 0.000 0.960 127 L CB 1.491 43.592 42.059 0.070 0.000 1.326 127 L HN 0.633 nan 8.230 nan 0.000 0.441 128 P HA -0.086 nan 4.420 nan 0.000 0.230 128 P C 1.124 178.455 177.300 0.051 0.000 1.158 128 P CA 0.922 64.067 63.100 0.075 0.000 0.769 128 P CB 0.542 32.319 31.700 0.129 0.000 0.807 129 L N -1.860 119.366 121.223 0.004 0.000 2.556 129 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 129 L C 2.279 179.208 176.870 0.098 0.000 1.089 129 L CA 0.045 54.848 54.840 -0.063 0.000 0.864 129 L CB -0.421 41.472 42.059 -0.277 0.000 1.067 129 L HN -0.051 nan 8.230 nan 0.000 0.477 130 L N 0.578 121.906 121.223 0.174 0.000 2.162 130 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 130 L C 2.635 179.596 176.870 0.151 0.000 1.086 130 L CA 1.582 56.569 54.840 0.246 0.000 0.778 130 L CB -0.508 41.675 42.059 0.208 0.000 0.928 130 L HN 0.111 nan 8.230 nan 0.000 0.446 131 A N 1.217 124.103 122.820 0.109 0.000 1.896 131 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 131 A C -0.011 177.629 177.584 0.093 0.000 1.206 131 A CA 2.406 54.497 52.037 0.090 0.000 0.647 131 A CB -2.334 16.711 19.000 0.075 0.000 0.828 131 A HN 0.486 nan 8.150 nan 0.000 0.455 132 P HA -0.179 nan 4.420 nan 0.000 0.216 132 P C 1.498 178.857 177.300 0.099 0.000 1.150 132 P CA 1.398 64.554 63.100 0.093 0.000 0.837 132 P CB -0.274 31.476 31.700 0.084 0.000 0.786 133 M N -0.335 119.333 119.600 0.114 0.000 2.175 133 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 133 M C 2.213 178.549 176.300 0.060 0.000 1.063 133 M CA 1.397 56.749 55.300 0.087 0.000 1.119 133 M CB -1.921 30.716 32.600 0.063 0.000 1.377 133 M HN -0.087 nan 8.290 nan 0.000 0.415 134 S N 0.548 116.287 115.700 0.064 0.000 2.382 134 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 134 S C 1.829 176.470 174.600 0.070 0.000 1.027 134 S CA 1.159 59.393 58.200 0.057 0.000 0.991 134 S CB -0.200 63.038 63.200 0.064 0.000 0.823 134 S HN 0.516 nan 8.310 nan 0.000 0.469 135 E N 0.567 120.818 120.200 0.086 0.000 2.031 135 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 135 E C 2.165 178.808 176.600 0.073 0.000 0.994 135 E CA 1.291 57.749 56.400 0.096 0.000 0.800 135 E CB -0.258 29.506 29.700 0.107 0.000 0.752 135 E HN 0.248 nan 8.360 nan 0.000 0.447 136 V N 1.563 121.519 119.914 0.070 0.000 2.233 136 V HA -0.323 3.796 4.120 -0.000 0.000 0.247 136 V C 2.387 178.511 176.094 0.050 0.000 1.050 136 V CA 2.012 64.349 62.300 0.062 0.000 1.010 136 V CB -0.918 30.949 31.823 0.073 0.000 0.637 136 V HN 0.353 nan 8.190 nan 0.000 0.444 137 A N 0.484 123.333 122.820 0.048 0.000 1.917 137 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 137 A C 2.415 180.011 177.584 0.021 0.000 1.182 137 A CA 2.314 54.373 52.037 0.038 0.000 0.633 137 A CB -1.374 17.642 19.000 0.026 0.000 0.819 137 A HN 0.570 nan 8.150 nan 0.000 0.448 138 G N -0.749 108.064 108.800 0.022 0.000 2.433 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 138 G C 1.758 176.650 174.900 -0.014 0.000 1.186 138 G CA 0.878 45.980 45.100 0.004 0.000 0.779 138 G HN 0.574 nan 8.290 nan 0.000 0.543 139 R N -0.245 120.253 120.500 -0.003 0.000 2.081 139 R HA 0.084 4.424 4.340 -0.000 0.000 0.235 139 R C 2.640 178.929 176.300 -0.018 0.000 1.131 139 R CA 0.785 56.876 56.100 -0.016 0.000 0.960 139 R CB -0.529 29.772 30.300 0.001 0.000 0.856 139 R HN 0.315 nan 8.270 nan 0.000 0.436 140 L N 0.292 121.513 121.223 -0.003 0.000 2.083 140 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 140 L C 2.653 179.493 176.870 -0.050 0.000 1.083 140 L CA 1.122 55.957 54.840 -0.009 0.000 0.752 140 L CB -0.522 41.553 42.059 0.028 0.000 0.899 140 L HN 0.262 nan 8.230 nan 0.000 0.433 141 A N -0.085 122.701 122.820 -0.056 0.000 1.908 141 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 141 A C 2.522 180.045 177.584 -0.102 0.000 1.181 141 A CA 1.743 53.720 52.037 -0.101 0.000 0.627 141 A CB -0.688 18.273 19.000 -0.064 0.000 0.818 141 A HN 0.434 nan 8.150 nan 0.000 0.445 142 A N -0.605 122.172 122.820 -0.071 0.000 1.908 142 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 142 A C 2.146 179.700 177.584 -0.050 0.000 1.181 142 A CA 1.834 53.833 52.037 -0.062 0.000 0.627 142 A CB -0.576 18.387 19.000 -0.062 0.000 0.818 142 A HN 0.691 nan 8.150 nan 0.000 0.445 143 Q N -0.513 119.259 119.800 -0.046 0.000 2.096 143 Q HA -0.065 4.275 4.340 -0.000 0.000 0.197 143 Q C 2.240 178.230 176.000 -0.016 0.000 0.964 143 Q CA 1.662 57.451 55.803 -0.025 0.000 0.838 143 Q CB -0.484 28.240 28.738 -0.025 0.000 0.906 143 Q HN 0.740 nan 8.270 nan 0.000 0.444 144 V N -1.671 118.199 119.914 -0.074 0.000 2.515 144 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 144 V C 2.014 178.112 176.094 0.008 0.000 1.058 144 V CA 1.969 64.225 62.300 -0.074 0.000 1.064 144 V CB -1.400 30.202 31.823 -0.370 0.000 0.675 144 V HN 0.312 nan 8.190 nan 0.000 0.461 145 G N 0.257 109.008 108.800 -0.081 0.000 2.446 145 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 145 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 145 G C 1.772 176.689 174.900 0.029 0.000 1.168 145 G CA 1.469 46.551 45.100 -0.029 0.000 0.771 145 G HN 0.920 nan 8.290 nan 0.000 0.551 146 A N -0.147 122.685 122.820 0.019 0.000 1.908 146 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 146 A C 2.242 179.846 177.584 0.033 0.000 1.181 146 A CA 1.789 53.838 52.037 0.021 0.000 0.627 146 A CB -0.722 18.289 19.000 0.019 0.000 0.818 146 A HN 0.478 nan 8.150 nan 0.000 0.445 147 Y N -0.281 119.973 120.300 -0.077 0.000 2.163 147 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 147 Y C 2.554 178.337 175.900 -0.196 0.000 1.136 147 Y CA 2.195 60.204 58.100 -0.153 0.000 1.147 147 Y CB -0.139 38.185 38.460 -0.226 0.000 0.987 147 Y HN 0.475 nan 8.280 nan 0.000 0.509 148 H N -0.456 118.688 119.070 0.123 0.000 2.547 148 H HA -0.014 4.542 4.556 -0.000 0.000 0.272 148 H C 2.156 177.482 175.328 -0.004 0.000 0.989 148 H CA 0.992 57.084 56.048 0.072 0.000 1.214 148 H CB -0.033 29.809 29.762 0.133 0.000 1.389 148 H HN 0.401 nan 8.280 nan 0.000 0.577 149 L N 0.574 121.830 121.223 0.055 0.000 2.362 149 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 149 L C 0.857 177.699 176.870 -0.047 0.000 1.134 149 L CA 0.296 55.137 54.840 0.002 0.000 0.807 149 L CB -0.135 41.917 42.059 -0.012 0.000 0.927 149 L HN 0.152 nan 8.230 nan 0.000 0.447 150 M N -0.538 118.992 119.600 -0.117 0.000 2.239 150 M HA -0.044 4.436 4.480 -0.000 0.000 0.348 150 M C 1.358 177.601 176.300 -0.095 0.000 1.239 150 M CA 0.088 55.298 55.300 -0.150 0.000 1.114 150 M CB 0.762 33.188 32.600 -0.291 0.000 1.641 150 M HN -0.071 nan 8.290 nan 0.000 0.453 151 R N 2.044 122.503 120.500 -0.068 0.000 2.159 151 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 151 R C 1.921 178.201 176.300 -0.033 0.000 1.131 151 R CA 2.396 58.474 56.100 -0.037 0.000 0.982 151 R CB -0.751 29.531 30.300 -0.029 0.000 0.868 151 R HN 0.888 nan 8.270 nan 0.000 0.453 152 T N -2.114 112.403 114.554 -0.061 0.000 3.007 152 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 152 T C 1.130 175.813 174.700 -0.028 0.000 1.107 152 T CA 0.622 62.693 62.100 -0.048 0.000 1.118 152 T CB -0.065 68.759 68.868 -0.074 0.000 0.889 152 T HN 0.174 nan 8.240 nan 0.000 0.506 153 Q N 0.478 120.254 119.800 -0.040 0.000 2.319 153 Q HA 0.350 4.689 4.340 -0.000 0.000 0.202 153 Q C 1.715 177.781 176.000 0.110 0.000 0.896 153 Q CA 0.640 56.472 55.803 0.049 0.000 0.942 153 Q CB 0.589 29.330 28.738 0.005 0.000 1.083 153 Q HN 0.758 nan 8.270 nan 0.000 0.510 154 G N -0.040 108.795 108.800 0.058 0.000 2.194 154 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 154 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 154 G C 0.539 175.469 174.900 0.050 0.000 0.987 154 G CA -0.159 44.977 45.100 0.060 0.000 0.635 154 G HN 0.589 nan 8.290 nan 0.000 0.520 155 G N -0.860 107.967 108.800 0.046 0.000 2.563 155 G HA2 0.489 4.449 3.960 -0.000 0.000 0.283 155 G HA3 0.489 4.449 3.960 -0.000 0.000 0.283 155 G C 0.815 175.720 174.900 0.008 0.000 1.309 155 G CA 0.390 45.510 45.100 0.033 0.000 1.022 155 G HN 0.423 nan 8.290 nan 0.000 0.501 156 R N -0.948 119.553 120.500 0.001 0.000 2.189 156 R HA 0.114 4.454 4.340 -0.000 0.000 0.218 156 R C 1.430 177.721 176.300 -0.016 0.000 1.074 156 R CA 1.092 57.188 56.100 -0.007 0.000 0.991 156 R CB -0.308 29.986 30.300 -0.010 0.000 0.883 156 R HN 1.151 nan 8.270 nan 0.000 0.457 157 G N 0.197 108.983 108.800 -0.024 0.000 2.255 157 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.239 157 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.239 157 G C -0.658 174.222 174.900 -0.034 0.000 1.083 157 G CA -0.019 45.060 45.100 -0.035 0.000 0.826 157 G HN 0.158 nan 8.290 nan 0.000 0.493 158 V N 0.977 120.871 119.914 -0.034 0.000 2.409 158 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 158 V C 0.596 176.670 176.094 -0.034 0.000 1.020 158 V CA -1.064 61.218 62.300 -0.030 0.000 0.848 158 V CB 1.637 33.444 31.823 -0.027 0.000 0.990 158 V HN 0.526 nan 8.190 nan 0.000 0.430 159 L N 5.951 127.155 121.223 -0.032 0.000 2.453 159 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 159 L C 1.407 178.262 176.870 -0.026 0.000 1.182 159 L CA 0.517 55.339 54.840 -0.031 0.000 0.858 159 L CB 0.738 42.781 42.059 -0.027 0.000 1.120 159 L HN 0.604 nan 8.230 nan 0.000 0.474 160 M N 3.467 123.052 119.600 -0.025 0.000 2.088 160 M HA -0.154 4.326 4.480 -0.000 0.000 0.256 160 M C 1.611 177.898 176.300 -0.022 0.000 1.071 160 M CA 2.168 57.454 55.300 -0.024 0.000 1.097 160 M CB -1.677 30.909 32.600 -0.023 0.000 1.315 160 M HN 0.849 nan 8.290 nan 0.000 0.406 161 G N -1.491 107.299 108.800 -0.018 0.000 3.042 161 G HA2 0.385 4.345 3.960 -0.000 0.000 0.212 161 G HA3 0.385 4.345 3.960 -0.000 0.000 0.212 161 G C 0.912 175.805 174.900 -0.012 0.000 1.166 161 G CA 0.555 45.647 45.100 -0.014 0.000 0.767 161 G HN 0.784 nan 8.290 nan 0.000 0.546 162 G N -0.687 108.104 108.800 -0.015 0.000 2.598 162 G HA2 0.071 4.030 3.960 -0.000 0.000 0.269 162 G HA3 0.071 4.030 3.960 -0.000 0.000 0.269 162 G C 0.062 174.956 174.900 -0.010 0.000 1.289 162 G CA 0.971 46.063 45.100 -0.013 0.000 0.926 162 G HN 1.575 nan 8.290 nan 0.000 0.567 163 V N -4.645 115.263 119.914 -0.009 0.000 3.188 163 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 163 V C -2.738 173.353 176.094 -0.005 0.000 1.232 163 V CA -1.831 60.465 62.300 -0.006 0.000 1.043 163 V CB 1.630 33.448 31.823 -0.007 0.000 1.068 163 V HN 0.821 nan 8.190 nan 0.000 0.439 164 P HA 0.352 nan 4.420 nan 0.000 0.261 164 P C 0.961 178.260 177.300 -0.002 0.000 1.183 164 P CA 2.053 65.152 63.100 -0.001 0.000 0.761 164 P CB 0.501 32.200 31.700 -0.000 0.000 0.785 165 G N 1.268 110.067 108.800 -0.002 0.000 2.213 165 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 165 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 165 G C -0.082 174.816 174.900 -0.004 0.000 0.991 165 G CA -0.112 44.987 45.100 -0.003 0.000 0.629 165 G HN 0.547 nan 8.290 nan 0.000 0.517 166 V N 0.933 120.843 119.914 -0.006 0.000 2.680 166 V HA 0.564 4.683 4.120 -0.000 0.000 0.309 166 V C 0.398 176.486 176.094 -0.009 0.000 1.052 166 V CA -0.929 61.367 62.300 -0.008 0.000 0.908 166 V CB 1.954 33.771 31.823 -0.010 0.000 1.001 166 V HN 0.371 nan 8.190 nan 0.000 0.431 167 E N 4.806 124.999 120.200 -0.012 0.000 2.366 167 E HA 0.212 4.561 4.350 -0.000 0.000 0.266 167 E C -2.261 174.330 176.600 -0.016 0.000 1.015 167 E CA -1.283 55.108 56.400 -0.014 0.000 0.906 167 E CB 0.990 30.679 29.700 -0.017 0.000 0.979 167 E HN 0.441 nan 8.360 nan 0.000 0.443 168 P HA 0.068 nan 4.420 nan 0.000 0.274 168 P C -1.197 176.089 177.300 -0.025 0.000 1.256 168 P CA -0.374 62.715 63.100 -0.019 0.000 0.795 168 P CB 0.586 32.276 31.700 -0.015 0.000 1.038 169 A N 0.849 123.653 122.820 -0.027 0.000 2.531 169 A HA 0.049 4.369 4.320 -0.000 0.000 0.236 169 A C 0.391 177.953 177.584 -0.037 0.000 1.062 169 A CA 0.230 52.248 52.037 -0.031 0.000 0.760 169 A CB -0.468 18.514 19.000 -0.031 0.000 0.995 169 A HN 0.562 nan 8.150 nan 0.000 0.501 170 D N 2.077 122.452 120.400 -0.042 0.000 2.317 170 D HA 0.420 5.060 4.640 -0.000 0.000 0.234 170 D C -1.075 175.196 176.300 -0.050 0.000 1.112 170 D CA 0.018 53.987 54.000 -0.052 0.000 0.840 170 D CB 1.070 41.837 40.800 -0.057 0.000 1.078 170 D HN 0.146 nan 8.370 nan 0.000 0.486 171 V N 4.225 124.109 119.914 -0.049 0.000 2.448 171 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 171 V C 0.190 176.258 176.094 -0.044 0.000 1.025 171 V CA -0.838 61.434 62.300 -0.048 0.000 0.859 171 V CB 1.962 33.755 31.823 -0.050 0.000 0.988 171 V HN 0.335 nan 8.190 nan 0.000 0.431 172 V N 5.645 125.535 119.914 -0.040 0.000 2.384 172 V HA 0.447 4.566 4.120 -0.000 0.000 0.287 172 V C -0.198 175.887 176.094 -0.015 0.000 1.020 172 V CA -0.546 61.738 62.300 -0.028 0.000 0.850 172 V CB 1.929 33.734 31.823 -0.030 0.000 0.987 172 V HN 0.612 nan 8.190 nan 0.000 0.436 173 V N 6.741 126.648 119.914 -0.011 0.000 2.370 173 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 173 V C -0.038 176.064 176.094 0.013 0.000 1.023 173 V CA -0.386 61.912 62.300 -0.003 0.000 0.857 173 V CB 1.668 33.478 31.823 -0.020 0.000 0.985 173 V HN 0.680 nan 8.190 nan 0.000 0.443 174 I N 5.026 125.613 120.570 0.028 0.000 2.291 174 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 174 I C 0.742 176.869 176.117 0.017 0.000 1.050 174 I CA 0.137 61.454 61.300 0.029 0.000 1.245 174 I CB 0.930 38.967 38.000 0.061 0.000 1.405 174 I HN 0.869 nan 8.210 nan 0.000 0.478 175 G N 4.387 113.194 108.800 0.012 0.000 3.069 175 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 175 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 175 G C -0.285 174.637 174.900 0.036 0.000 1.161 175 G CA -0.339 44.770 45.100 0.015 0.000 0.804 175 G HN 0.852 nan 8.290 nan 0.000 0.608 176 A N 1.504 124.353 122.820 0.049 0.000 2.630 176 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 176 A C 1.525 179.170 177.584 0.100 0.000 1.267 176 A CA 1.227 53.317 52.037 0.088 0.000 0.950 176 A CB -0.198 18.856 19.000 0.090 0.000 1.144 176 A HN 2.173 nan 8.150 nan 0.000 0.527 177 G N -0.803 108.044 108.800 0.077 0.000 2.486 177 G HA2 0.287 4.247 3.960 -0.000 0.000 0.272 177 G HA3 0.287 4.247 3.960 -0.000 0.000 0.272 177 G C 1.019 175.989 174.900 0.116 0.000 1.426 177 G CA 0.743 45.887 45.100 0.074 0.000 1.058 177 G HN 0.171 nan 8.290 nan 0.000 0.531 178 T N 0.701 115.316 114.554 0.100 0.000 2.708 178 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 178 T C 2.775 177.575 174.700 0.168 0.000 1.037 178 T CA 1.903 64.087 62.100 0.140 0.000 1.146 178 T CB -0.446 68.481 68.868 0.099 0.000 0.865 178 T HN 0.579 nan 8.240 nan 0.000 0.435 179 A N 1.400 124.282 122.820 0.102 0.000 1.873 179 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 179 A C 2.645 180.267 177.584 0.064 0.000 1.186 179 A CA 1.831 53.911 52.037 0.072 0.000 0.616 179 A CB -1.373 17.649 19.000 0.036 0.000 0.823 179 A HN 0.505 nan 8.150 nan 0.000 0.442 180 G N -1.556 107.286 108.800 0.070 0.000 2.418 180 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.217 180 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.217 180 G C 1.558 176.497 174.900 0.066 0.000 1.158 180 G CA 1.292 46.423 45.100 0.051 0.000 0.771 180 G HN 0.659 nan 8.290 nan 0.000 0.545 181 Y N 1.817 122.135 120.300 0.031 0.000 2.128 181 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 181 Y C 2.564 178.496 175.900 0.053 0.000 1.154 181 Y CA 2.063 60.197 58.100 0.057 0.000 1.149 181 Y CB -0.371 38.144 38.460 0.090 0.000 0.976 181 Y HN 0.141 nan 8.280 nan 0.000 0.505 182 N N 0.487 119.131 118.700 -0.093 0.000 2.223 182 N HA -0.160 4.579 4.740 -0.000 0.000 0.185 182 N C 1.901 177.298 175.510 -0.189 0.000 1.016 182 N CA 1.238 54.167 53.050 -0.202 0.000 0.863 182 N CB -0.297 38.207 38.487 0.029 0.000 0.983 182 N HN 0.571 nan 8.380 nan 0.000 0.429 183 A N 1.083 123.830 122.820 -0.121 0.000 1.929 183 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 183 A C 2.380 179.871 177.584 -0.155 0.000 1.176 183 A CA 1.397 53.370 52.037 -0.107 0.000 0.628 183 A CB -0.520 18.442 19.000 -0.064 0.000 0.816 183 A HN 0.289 nan 8.150 nan 0.000 0.444 184 A N 0.215 122.917 122.820 -0.196 0.000 1.933 184 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 184 A C 2.222 179.581 177.584 -0.375 0.000 1.175 184 A CA 1.859 53.745 52.037 -0.251 0.000 0.628 184 A CB -0.467 18.388 19.000 -0.242 0.000 0.814 184 A HN 0.601 nan 8.150 nan 0.000 0.444 185 R N -0.561 119.674 120.500 -0.441 0.000 2.066 185 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 185 R C 1.721 177.896 176.300 -0.209 0.000 1.131 185 R CA 1.734 57.589 56.100 -0.409 0.000 0.955 185 R CB -0.285 29.797 30.300 -0.363 0.000 0.851 185 R HN 0.378 nan 8.270 nan 0.000 0.432 186 I N 1.275 121.750 120.570 -0.159 0.000 2.286 186 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 186 I C 2.498 178.560 176.117 -0.091 0.000 1.104 186 I CA 1.362 62.607 61.300 -0.092 0.000 1.397 186 I CB -1.515 36.444 38.000 -0.068 0.000 1.072 186 I HN 0.335 nan 8.210 nan 0.000 0.417 187 A N 0.837 123.589 122.820 -0.113 0.000 1.933 187 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 187 A C 2.211 179.737 177.584 -0.096 0.000 1.175 187 A CA 1.884 53.866 52.037 -0.092 0.000 0.628 187 A CB -0.940 18.003 19.000 -0.094 0.000 0.814 187 A HN 0.543 nan 8.150 nan 0.000 0.444 188 N N 0.026 118.638 118.700 -0.146 0.000 2.188 188 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 188 N C 1.838 177.304 175.510 -0.072 0.000 1.018 188 N CA 1.324 54.290 53.050 -0.139 0.000 0.858 188 N CB -0.301 38.020 38.487 -0.275 0.000 0.989 188 N HN 0.383 nan 8.380 nan 0.000 0.426 189 G N 0.523 109.288 108.800 -0.057 0.000 2.509 189 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.218 189 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.218 189 G C 1.421 176.313 174.900 -0.014 0.000 1.124 189 G CA 0.139 45.232 45.100 -0.011 0.000 0.776 189 G HN 0.313 nan 8.290 nan 0.000 0.547 190 M N -0.009 119.575 119.600 -0.027 0.000 2.561 190 M HA 0.247 4.727 4.480 -0.000 0.000 0.238 190 M C 1.810 178.099 176.300 -0.018 0.000 1.131 190 M CA 0.736 56.024 55.300 -0.020 0.000 1.046 190 M CB 0.651 33.236 32.600 -0.024 0.000 1.532 190 M HN 0.332 nan 8.290 nan 0.000 0.497 191 G N 0.429 109.217 108.800 -0.019 0.000 2.179 191 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 191 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 191 G C 0.248 175.138 174.900 -0.017 0.000 0.990 191 G CA -0.083 45.010 45.100 -0.013 0.000 0.646 191 G HN 0.652 nan 8.290 nan 0.000 0.517 192 A N 0.090 122.892 122.820 -0.029 0.000 2.386 192 A HA 0.615 4.935 4.320 -0.000 0.000 0.246 192 A C 0.775 178.346 177.584 -0.023 0.000 1.089 192 A CA 1.272 53.290 52.037 -0.030 0.000 0.790 192 A CB 0.235 19.210 19.000 -0.041 0.000 1.042 192 A HN 0.829 nan 8.150 nan 0.000 0.497 193 T N 1.614 116.156 114.554 -0.020 0.000 2.727 193 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 193 T C -0.268 174.423 174.700 -0.014 0.000 0.942 193 T CA -0.159 61.940 62.100 -0.002 0.000 0.997 193 T CB 0.180 69.028 68.868 -0.032 0.000 0.917 193 T HN 0.417 nan 8.240 nan 0.000 0.487 194 V N 4.180 124.106 119.914 0.020 0.000 2.435 194 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 194 V C 0.354 176.480 176.094 0.053 0.000 1.030 194 V CA -0.781 61.513 62.300 -0.010 0.000 0.881 194 V CB 1.823 33.594 31.823 -0.086 0.000 0.983 194 V HN 0.867 nan 8.190 nan 0.000 0.445 195 T N 3.996 118.560 114.554 0.016 0.000 2.792 195 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 195 T C -0.439 174.275 174.700 0.022 0.000 0.990 195 T CA -0.403 61.725 62.100 0.047 0.000 0.960 195 T CB 1.698 70.571 68.868 0.008 0.000 0.939 195 T HN 0.357 nan 8.240 nan 0.000 0.439 196 V N 4.765 124.701 119.914 0.038 0.000 2.459 196 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 196 V C -0.495 175.621 176.094 0.036 0.000 1.029 196 V CA -0.946 61.371 62.300 0.028 0.000 0.874 196 V CB 1.602 33.444 31.823 0.032 0.000 0.985 196 V HN 0.660 nan 8.190 nan 0.000 0.438 197 L N 4.424 125.658 121.223 0.019 0.000 2.307 197 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 197 L C -0.443 176.415 176.870 -0.020 0.000 1.023 197 L CA 0.173 55.014 54.840 0.001 0.000 0.810 197 L CB 1.541 43.595 42.059 -0.008 0.000 1.231 197 L HN 0.735 nan 8.230 nan 0.000 0.423 198 D N 1.935 122.302 120.400 -0.055 0.000 2.623 198 D HA 0.253 4.893 4.640 -0.000 0.000 0.241 198 D C 0.381 176.564 176.300 -0.195 0.000 1.241 198 D CA -0.388 53.565 54.000 -0.078 0.000 0.788 198 D CB 2.553 43.349 40.800 -0.006 0.000 1.413 198 D HN 0.477 nan 8.370 nan 0.000 0.429 199 I N -0.775 119.667 120.570 -0.213 0.000 3.883 199 I HA 0.289 4.459 4.170 -0.000 0.000 0.326 199 I C 0.470 176.602 176.117 0.025 0.000 1.283 199 I CA -0.163 60.949 61.300 -0.313 0.000 1.161 199 I CB 0.039 37.887 38.000 -0.253 0.000 1.012 199 I HN -0.045 nan 8.210 nan 0.000 0.421 200 N N 2.395 121.118 118.700 0.038 0.000 2.469 200 N HA 0.294 5.034 4.740 -0.000 0.000 0.239 200 N C 0.718 176.294 175.510 0.111 0.000 1.053 200 N CA -0.128 52.972 53.050 0.084 0.000 0.937 200 N CB 0.813 39.331 38.487 0.052 0.000 1.163 200 N HN 0.314 nan 8.380 nan 0.000 0.509 201 I N 1.332 121.994 120.570 0.153 0.000 2.493 201 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 201 I C 1.170 177.342 176.117 0.092 0.000 1.160 201 I CA 0.699 62.086 61.300 0.145 0.000 1.445 201 I CB 0.076 38.157 38.000 0.135 0.000 1.086 201 I HN 0.396 nan 8.210 nan 0.000 0.433 202 D N 1.158 121.601 120.400 0.072 0.000 2.224 202 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 202 D C 2.100 178.431 176.300 0.051 0.000 0.965 202 D CA 0.982 55.014 54.000 0.052 0.000 0.852 202 D CB -0.002 40.821 40.800 0.039 0.000 0.947 202 D HN 0.350 nan 8.370 nan 0.000 0.494 203 K N 0.274 120.709 120.400 0.058 0.000 2.097 203 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 203 K C 2.272 178.923 176.600 0.086 0.000 1.050 203 K CA 0.460 56.784 56.287 0.061 0.000 0.938 203 K CB 0.057 32.592 32.500 0.059 0.000 0.718 203 K HN 0.130 nan 8.250 nan 0.000 0.442 204 L N 0.326 121.603 121.223 0.091 0.000 2.056 204 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 204 L C 2.446 179.373 176.870 0.095 0.000 1.078 204 L CA 1.178 56.079 54.840 0.101 0.000 0.749 204 L CB -0.471 41.654 42.059 0.109 0.000 0.901 204 L HN 0.133 nan 8.230 nan 0.000 0.433 205 R N 0.074 120.620 120.500 0.078 0.000 2.096 205 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 205 R C 2.377 178.715 176.300 0.062 0.000 1.139 205 R CA 1.692 57.829 56.100 0.062 0.000 0.952 205 R CB -0.349 29.979 30.300 0.046 0.000 0.854 205 R HN 0.486 nan 8.270 nan 0.000 0.436 206 Q N 0.301 120.137 119.800 0.060 0.000 2.096 206 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 206 Q C 2.222 178.291 176.000 0.115 0.000 0.982 206 Q CA 1.271 57.106 55.803 0.053 0.000 0.850 206 Q CB -0.107 28.645 28.738 0.023 0.000 0.901 206 Q HN 0.366 nan 8.270 nan 0.000 0.422 207 L N 0.289 121.623 121.223 0.185 0.000 2.093 207 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 207 L C 2.063 179.109 176.870 0.295 0.000 1.085 207 L CA 1.125 56.162 54.840 0.329 0.000 0.755 207 L CB -0.257 41.965 42.059 0.272 0.000 0.904 207 L HN 0.233 nan 8.230 nan 0.000 0.435 208 D N -0.123 120.375 120.400 0.163 0.000 2.144 208 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 208 D C 2.109 178.465 176.300 0.093 0.000 0.978 208 D CA 1.286 55.354 54.000 0.114 0.000 0.833 208 D CB 0.212 41.054 40.800 0.071 0.000 0.961 208 D HN 0.250 nan 8.370 nan 0.000 0.470 209 A N 0.110 122.971 122.820 0.068 0.000 1.898 209 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 209 A C 2.148 179.720 177.584 -0.019 0.000 1.183 209 A CA 1.387 53.437 52.037 0.022 0.000 0.622 209 A CB -0.643 18.360 19.000 0.006 0.000 0.824 209 A HN 0.332 nan 8.150 nan 0.000 0.444 210 E N -1.292 118.882 120.200 -0.045 0.000 2.106 210 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 210 E C 0.660 176.947 176.600 -0.522 0.000 0.984 210 E CA 1.099 57.325 56.400 -0.291 0.000 0.806 210 E CB -0.093 29.388 29.700 -0.366 0.000 0.750 210 E HN 0.656 nan 8.360 nan 0.000 0.458 211 F N -1.128 118.848 119.950 0.044 0.000 2.653 211 F HA 0.230 4.757 4.527 -0.000 0.000 0.304 211 F C 0.310 176.108 175.800 -0.004 0.000 1.092 211 F CA -0.406 57.606 58.000 0.019 0.000 1.279 211 F CB 0.441 39.450 39.000 0.015 0.000 1.044 211 F HN -0.027 nan 8.300 nan 0.000 0.564 212 C N 1.419 120.783 119.300 0.106 0.000 4.350 212 C HA -0.044 4.415 4.460 -0.000 0.000 0.302 212 C C 1.843 176.857 174.990 0.039 0.000 1.390 212 C CA 0.141 59.191 59.018 0.054 0.000 2.016 212 C CB -2.215 25.548 27.740 0.038 0.000 1.271 212 C HN 1.082 nan 8.230 nan 0.000 0.760 213 G N -0.567 108.254 108.800 0.035 0.000 2.304 213 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.252 213 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.252 213 G C 1.033 175.849 174.900 -0.140 0.000 1.014 213 G CA 0.988 46.059 45.100 -0.048 0.000 0.619 213 G HN 0.716 nan 8.290 nan 0.000 0.525 214 R N 0.348 120.823 120.500 -0.042 0.000 2.091 214 R HA 0.083 4.423 4.340 -0.000 0.000 0.238 214 R C 1.120 177.327 176.300 -0.155 0.000 1.136 214 R CA 1.189 57.243 56.100 -0.076 0.000 0.959 214 R CB -0.255 30.067 30.300 0.036 0.000 0.856 214 R HN 0.501 nan 8.270 nan 0.000 0.437 215 I N 1.965 122.465 120.570 -0.116 0.000 2.337 215 I HA 0.039 4.208 4.170 -0.000 0.000 0.291 215 I C -0.320 175.737 176.117 -0.101 0.000 1.046 215 I CA -0.360 60.862 61.300 -0.131 0.000 1.324 215 I CB 0.891 38.723 38.000 -0.281 0.000 1.409 215 I HN 0.181 nan 8.210 nan 0.000 0.494 216 H N 3.553 122.613 119.070 -0.017 0.000 2.707 216 H HA 0.227 4.783 4.556 -0.000 0.000 0.359 216 H C 0.305 175.645 175.328 0.020 0.000 1.113 216 H CA 0.106 56.160 56.048 0.010 0.000 1.422 216 H CB 0.652 30.417 29.762 0.004 0.000 1.443 216 H HN 0.549 nan 8.280 nan 0.000 0.591 217 T N 1.506 116.143 114.554 0.138 0.000 2.861 217 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 217 T C -0.362 174.411 174.700 0.121 0.000 1.003 217 T CA -1.323 60.844 62.100 0.111 0.000 0.977 217 T CB 1.621 70.547 68.868 0.098 0.000 0.996 217 T HN 0.390 nan 8.240 nan 0.000 0.448 218 R N 1.925 122.490 120.500 0.109 0.000 2.575 218 R HA 0.277 4.616 4.340 -0.000 0.000 0.293 218 R C -1.214 175.164 176.300 0.130 0.000 0.983 218 R CA -0.855 55.319 56.100 0.124 0.000 0.887 218 R CB 1.668 32.028 30.300 0.100 0.000 1.184 218 R HN 0.881 nan 8.270 nan 0.000 0.445 219 Y N 1.416 121.749 120.300 0.055 0.000 2.721 219 Y HA -0.076 4.474 4.550 -0.000 0.000 0.329 219 Y C 0.583 176.516 175.900 0.056 0.000 1.211 219 Y CA 1.030 59.160 58.100 0.050 0.000 1.512 219 Y CB 0.655 39.140 38.460 0.042 0.000 1.249 219 Y HN 0.490 nan 8.280 nan 0.000 0.549 220 S N 4.840 120.220 115.700 -0.533 0.000 2.474 220 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 220 S C -0.747 173.682 174.600 -0.285 0.000 1.227 220 S CA -0.148 57.869 58.200 -0.304 0.000 1.050 220 S CB -0.344 62.710 63.200 -0.243 0.000 0.939 220 S HN 0.764 nan 8.310 nan 0.000 0.490 221 S N 3.395 119.073 115.700 -0.037 0.000 2.618 221 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 221 S C 0.866 175.513 174.600 0.079 0.000 1.138 221 S CA -0.380 57.850 58.200 0.050 0.000 0.844 221 S CB 1.040 64.337 63.200 0.162 0.000 1.127 221 S HN 0.762 nan 8.310 nan 0.000 0.474 222 A N 0.495 123.371 122.820 0.093 0.000 1.940 222 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 222 A C 1.756 179.406 177.584 0.110 0.000 1.176 222 A CA 1.813 53.902 52.037 0.087 0.000 0.631 222 A CB -1.316 17.734 19.000 0.084 0.000 0.814 222 A HN 1.005 nan 8.150 nan 0.000 0.446 223 Y N 0.144 120.457 120.300 0.023 0.000 2.133 223 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 223 Y C 2.441 178.352 175.900 0.017 0.000 1.134 223 Y CA 2.251 60.362 58.100 0.019 0.000 1.133 223 Y CB -0.185 38.291 38.460 0.027 0.000 0.987 223 Y HN 0.377 nan 8.280 nan 0.000 0.502 224 E N 0.642 121.005 120.200 0.271 0.000 2.058 224 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 224 E C 2.230 178.849 176.600 0.033 0.000 0.997 224 E CA 1.576 58.063 56.400 0.144 0.000 0.801 224 E CB -0.625 29.174 29.700 0.165 0.000 0.746 224 E HN 0.614 nan 8.360 nan 0.000 0.450 225 L N 0.401 121.643 121.223 0.032 0.000 2.012 225 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 225 L C 2.070 178.924 176.870 -0.027 0.000 1.073 225 L CA 1.816 56.659 54.840 0.004 0.000 0.748 225 L CB -0.233 41.835 42.059 0.016 0.000 0.891 225 L HN 0.193 nan 8.230 nan 0.000 0.431 226 E N -0.293 119.877 120.200 -0.051 0.000 2.049 226 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 226 E C 2.034 178.564 176.600 -0.116 0.000 1.007 226 E CA 1.230 57.578 56.400 -0.087 0.000 0.809 226 E CB -0.518 29.104 29.700 -0.130 0.000 0.749 226 E HN 0.718 nan 8.360 nan 0.000 0.450 227 G N 1.042 109.744 108.800 -0.163 0.000 2.446 227 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 227 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 227 G C 1.696 176.544 174.900 -0.086 0.000 1.168 227 G CA 1.054 46.065 45.100 -0.147 0.000 0.771 227 G HN 0.369 nan 8.290 nan 0.000 0.551 228 A N -0.051 122.733 122.820 -0.061 0.000 1.902 228 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 228 A C 2.611 180.164 177.584 -0.052 0.000 1.181 228 A CA 1.861 53.870 52.037 -0.047 0.000 0.623 228 A CB -0.675 18.309 19.000 -0.027 0.000 0.818 228 A HN 0.271 nan 8.150 nan 0.000 0.443 229 V N -0.114 119.768 119.914 -0.052 0.000 2.427 229 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 229 V C 2.398 178.459 176.094 -0.055 0.000 1.051 229 V CA 2.339 64.603 62.300 -0.059 0.000 1.048 229 V CB -0.606 31.180 31.823 -0.062 0.000 0.666 229 V HN 0.538 nan 8.190 nan 0.000 0.456 230 K N -0.348 120.021 120.400 -0.051 0.000 2.280 230 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 230 K C 2.130 178.704 176.600 -0.042 0.000 1.047 230 K CA 1.039 57.302 56.287 -0.040 0.000 0.942 230 K CB -0.095 32.374 32.500 -0.052 0.000 0.739 230 K HN 0.413 nan 8.250 nan 0.000 0.457 231 R N -0.284 120.186 120.500 -0.050 0.000 2.290 231 R HA 0.213 4.553 4.340 -0.000 0.000 0.197 231 R C 0.212 176.483 176.300 -0.049 0.000 0.913 231 R CA -0.052 56.019 56.100 -0.049 0.000 1.040 231 R CB 0.567 30.834 30.300 -0.055 0.000 0.992 231 R HN 0.001 nan 8.270 nan 0.000 0.500 232 A N 1.289 124.079 122.820 -0.051 0.000 2.388 232 A HA 0.083 4.403 4.320 -0.000 0.000 0.257 232 A C 0.184 177.740 177.584 -0.048 0.000 1.095 232 A CA -0.371 51.634 52.037 -0.053 0.000 0.791 232 A CB 0.450 19.413 19.000 -0.061 0.000 1.029 232 A HN 0.057 nan 8.150 nan 0.000 0.489 233 D N 0.033 120.406 120.400 -0.045 0.000 2.240 233 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 233 D C -0.104 176.170 176.300 -0.043 0.000 0.963 233 D CA 1.035 55.012 54.000 -0.038 0.000 0.863 233 D CB 0.221 41.002 40.800 -0.033 0.000 0.973 233 D HN 0.332 nan 8.370 nan 0.000 0.501 234 L N 0.756 121.949 121.223 -0.050 0.000 2.438 234 L HA 0.367 4.706 4.340 -0.000 0.000 0.270 234 L C -1.502 175.331 176.870 -0.062 0.000 0.972 234 L CA -0.742 54.065 54.840 -0.054 0.000 0.831 234 L CB 2.392 44.426 42.059 -0.042 0.000 1.273 234 L HN -0.357 nan 8.230 nan 0.000 0.405 235 V N 6.320 126.186 119.914 -0.080 0.000 2.448 235 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 235 V C -0.103 176.004 176.094 0.022 0.000 1.025 235 V CA -0.385 61.878 62.300 -0.060 0.000 0.859 235 V CB 1.698 33.426 31.823 -0.159 0.000 0.988 235 V HN 0.614 nan 8.190 nan 0.000 0.431 236 I N 4.070 124.670 120.570 0.049 0.000 2.330 236 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 236 I C 0.873 177.049 176.117 0.098 0.000 1.001 236 I CA -0.294 61.046 61.300 0.067 0.000 1.193 236 I CB 1.615 39.615 38.000 0.000 0.000 1.345 236 I HN 0.717 nan 8.210 nan 0.000 0.461 237 G N 4.558 113.412 108.800 0.090 0.000 2.350 237 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 237 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 237 G C 0.214 175.036 174.900 -0.129 0.000 1.094 237 G CA -0.243 44.810 45.100 -0.078 0.000 0.953 237 G HN 0.801 nan 8.290 nan 0.000 0.420 238 A N 3.240 126.025 122.820 -0.059 0.000 2.610 238 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 238 A C 0.131 177.699 177.584 -0.025 0.000 1.001 238 A CA -0.203 51.810 52.037 -0.040 0.000 1.004 238 A CB 0.549 19.543 19.000 -0.010 0.000 1.220 238 A HN 0.551 nan 8.150 nan 0.000 0.507 239 V N 1.344 121.233 119.914 -0.042 0.000 2.427 239 V HA 0.233 4.352 4.120 -0.000 0.000 0.268 239 V C 0.306 176.384 176.094 -0.026 0.000 1.046 239 V CA 0.131 62.415 62.300 -0.027 0.000 0.970 239 V CB 0.693 32.498 31.823 -0.030 0.000 1.001 239 V HN 0.598 nan 8.190 nan 0.000 0.476 245 K N 1.086 121.489 120.400 0.005 0.000 2.382 245 K HA 0.480 4.800 4.320 -0.000 0.000 0.275 245 K C 0.648 177.246 176.600 -0.004 0.000 1.009 245 K CA 0.564 56.850 56.287 -0.001 0.000 0.970 245 K CB 0.873 33.373 32.500 -0.001 0.000 0.934 245 K HN 1.053 nan 8.250 nan 0.000 0.479 246 A N 4.997 127.809 122.820 -0.013 0.000 2.440 246 A HA 0.250 4.570 4.320 -0.000 0.000 0.251 246 A C -2.076 175.503 177.584 -0.007 0.000 1.089 246 A CA -1.185 50.841 52.037 -0.019 0.000 0.779 246 A CB -0.256 18.717 19.000 -0.045 0.000 1.022 246 A HN 0.498 nan 8.150 nan 0.000 0.492 247 P HA 0.263 nan 4.420 nan 0.000 0.275 247 P C -0.926 176.393 177.300 0.031 0.000 1.228 247 P CA -0.417 62.693 63.100 0.017 0.000 0.786 247 P CB 0.665 32.375 31.700 0.017 0.000 0.927 248 K N 2.297 122.728 120.400 0.051 0.000 2.250 248 K HA 0.178 4.498 4.320 -0.000 0.000 0.285 248 K C 0.648 177.308 176.600 0.100 0.000 1.097 248 K CA -0.121 56.218 56.287 0.087 0.000 0.913 248 K CB -0.340 32.215 32.500 0.091 0.000 1.179 248 K HN 0.263 nan 8.250 nan 0.000 0.462 249 L N 2.527 123.826 121.223 0.126 0.000 2.463 249 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 249 L C -0.093 176.856 176.870 0.131 0.000 1.088 249 L CA 0.587 55.495 54.840 0.113 0.000 0.849 249 L CB 0.585 42.704 42.059 0.101 0.000 1.012 249 L HN 0.198 nan 8.230 nan 0.000 0.468 250 V N 0.335 120.367 119.914 0.196 0.000 2.326 250 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 250 V C 0.279 176.468 176.094 0.159 0.000 1.015 250 V CA -0.774 61.609 62.300 0.138 0.000 0.823 250 V CB 1.182 33.032 31.823 0.045 0.000 1.009 250 V HN 0.310 nan 8.190 nan 0.000 0.436 251 S N 3.691 119.463 115.700 0.120 0.000 2.603 251 S HA 0.223 4.693 4.470 -0.000 0.000 0.268 251 S C 0.998 175.681 174.600 0.138 0.000 1.317 251 S CA -0.513 57.762 58.200 0.125 0.000 1.012 251 S CB 0.778 64.036 63.200 0.096 0.000 0.926 251 S HN 0.600 nan 8.310 nan 0.000 0.539 252 N N 1.327 120.112 118.700 0.142 0.000 2.289 252 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 252 N C 1.813 177.437 175.510 0.191 0.000 1.016 252 N CA 1.270 54.423 53.050 0.172 0.000 0.872 252 N CB -0.757 37.802 38.487 0.119 0.000 0.973 252 N HN 0.711 nan 8.380 nan 0.000 0.433 253 S N 0.422 116.189 115.700 0.112 0.000 2.368 253 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 253 S C 1.795 176.419 174.600 0.040 0.000 1.029 253 S CA 0.524 58.750 58.200 0.044 0.000 0.988 253 S CB -0.244 62.996 63.200 0.067 0.000 0.838 253 S HN 0.231 nan 8.310 nan 0.000 0.462 254 L N 1.919 123.199 121.223 0.094 0.000 2.056 254 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 254 L C 2.295 179.204 176.870 0.065 0.000 1.078 254 L CA 1.640 56.547 54.840 0.111 0.000 0.749 254 L CB -1.009 41.090 42.059 0.068 0.000 0.901 254 L HN 0.220 nan 8.230 nan 0.000 0.433 255 V N 0.471 120.427 119.914 0.070 0.000 2.380 255 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 255 V C 2.843 178.939 176.094 0.002 0.000 1.063 255 V CA 1.635 63.990 62.300 0.091 0.000 1.055 255 V CB -1.484 30.473 31.823 0.224 0.000 0.657 255 V HN 0.643 nan 8.190 nan 0.000 0.455 256 A N -0.865 121.834 122.820 -0.200 0.000 2.024 256 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 256 A C 1.844 179.151 177.584 -0.461 0.000 1.164 256 A CA 1.979 53.660 52.037 -0.595 0.000 0.643 256 A CB -0.729 17.724 19.000 -0.911 0.000 0.806 256 A HN 0.752 nan 8.150 nan 0.000 0.451 257 H N -1.615 117.387 119.070 -0.113 0.000 2.539 257 H HA 0.338 4.894 4.556 -0.000 0.000 0.269 257 H C 0.644 175.934 175.328 -0.062 0.000 0.980 257 H CA -0.317 55.681 56.048 -0.083 0.000 1.152 257 H CB -0.023 29.694 29.762 -0.075 0.000 1.407 257 H HN 0.412 nan 8.280 nan 0.000 0.564 258 M N 0.656 120.268 119.600 0.019 0.000 2.163 258 M HA 0.119 4.599 4.480 -0.000 0.000 0.305 258 M C 0.311 176.610 176.300 -0.002 0.000 1.166 258 M CA -0.058 55.245 55.300 0.006 0.000 1.132 258 M CB 0.795 33.392 32.600 -0.005 0.000 1.413 258 M HN 0.059 nan 8.290 nan 0.000 0.478 259 K N 1.416 121.811 120.400 -0.008 0.000 2.401 259 K HA 0.162 4.482 4.320 -0.000 0.000 0.278 259 K C -2.371 174.226 176.600 -0.004 0.000 1.018 259 K CA -1.302 54.980 56.287 -0.009 0.000 0.981 259 K CB -0.309 32.181 32.500 -0.016 0.000 0.933 259 K HN 0.220 nan 8.250 nan 0.000 0.477 260 P HA -0.047 nan 4.420 nan 0.000 0.264 260 P C 0.489 177.791 177.300 0.004 0.000 1.193 260 P CA 0.737 63.839 63.100 0.003 0.000 0.763 260 P CB 0.645 32.346 31.700 0.001 0.000 0.810 261 G N 2.046 110.853 108.800 0.012 0.000 2.157 261 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 261 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 261 G C 0.457 175.363 174.900 0.010 0.000 0.979 261 G CA -0.081 45.027 45.100 0.014 0.000 0.650 261 G HN 0.836 nan 8.290 nan 0.000 0.529 262 A N -0.478 122.344 122.820 0.003 0.000 2.483 262 A HA 0.606 4.926 4.320 -0.000 0.000 0.238 262 A C 0.553 178.130 177.584 -0.012 0.000 1.070 262 A CA 0.737 52.765 52.037 -0.014 0.000 0.770 262 A CB 0.795 19.778 19.000 -0.029 0.000 1.008 262 A HN 1.217 nan 8.150 nan 0.000 0.497 263 V N 3.395 123.291 119.914 -0.030 0.000 2.459 263 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 263 V C -0.255 175.771 176.094 -0.114 0.000 1.029 263 V CA -0.473 61.806 62.300 -0.035 0.000 0.874 263 V CB 1.346 33.174 31.823 0.007 0.000 0.985 263 V HN 0.681 nan 8.190 nan 0.000 0.438 264 L N 5.226 126.326 121.223 -0.205 0.000 2.349 264 L HA 0.620 4.959 4.340 -0.000 0.000 0.278 264 L C -0.718 176.093 176.870 -0.098 0.000 0.996 264 L CA -0.659 53.980 54.840 -0.335 0.000 0.825 264 L CB 1.816 43.266 42.059 -1.015 0.000 1.243 264 L HN 0.331 nan 8.230 nan 0.000 0.412 265 V N 1.914 121.870 119.914 0.071 0.000 2.370 265 V HA 0.266 4.386 4.120 -0.000 0.000 0.283 265 V C -0.314 175.832 176.094 0.088 0.000 1.023 265 V CA -0.429 61.929 62.300 0.096 0.000 0.857 265 V CB 2.041 33.846 31.823 -0.030 0.000 0.985 265 V HN 0.609 nan 8.190 nan 0.000 0.443 266 D N 4.247 124.637 120.400 -0.018 0.000 2.443 266 D HA 0.386 5.026 4.640 -0.000 0.000 0.221 266 D C 0.898 177.095 176.300 -0.171 0.000 1.097 266 D CA -0.237 53.544 54.000 -0.365 0.000 0.865 266 D CB 1.238 41.721 40.800 -0.528 0.000 1.034 266 D HN 0.460 nan 8.370 nan 0.000 0.511 267 I N 1.920 122.397 120.570 -0.156 0.000 2.761 267 I HA -0.078 4.092 4.170 -0.000 0.000 0.261 267 I C 1.950 178.000 176.117 -0.111 0.000 1.198 267 I CA 0.315 61.563 61.300 -0.086 0.000 1.482 267 I CB 0.071 38.036 38.000 -0.059 0.000 1.100 267 I HN 0.337 nan 8.210 nan 0.000 0.445 268 A N 0.552 123.268 122.820 -0.173 0.000 2.259 268 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 268 A C 2.012 179.517 177.584 -0.132 0.000 1.201 268 A CA 0.157 52.108 52.037 -0.144 0.000 0.824 268 A CB -0.514 18.389 19.000 -0.162 0.000 0.838 268 A HN 0.327 nan 8.150 nan 0.000 0.485 269 I N 0.183 120.675 120.570 -0.130 0.000 2.423 269 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 269 I C 0.674 176.733 176.117 -0.096 0.000 1.151 269 I CA 1.467 62.707 61.300 -0.100 0.000 1.421 269 I CB -0.087 37.868 38.000 -0.074 0.000 1.079 269 I HN 0.240 nan 8.210 nan 0.000 0.431 270 D N 1.250 121.582 120.400 -0.112 0.000 2.323 270 D HA -0.009 4.631 4.640 -0.000 0.000 0.239 270 D C 0.526 176.746 176.300 -0.133 0.000 1.129 270 D CA 0.376 54.288 54.000 -0.146 0.000 0.865 270 D CB -0.064 40.622 40.800 -0.189 0.000 0.913 270 D HN 0.643 nan 8.370 nan 0.000 0.517 271 Q N -1.492 118.253 119.800 -0.090 0.000 2.275 271 Q HA 0.393 4.733 4.340 -0.000 0.000 0.314 271 Q C 0.695 176.666 176.000 -0.048 0.000 0.851 271 Q CA -0.258 55.509 55.803 -0.060 0.000 1.083 271 Q CB 0.493 29.209 28.738 -0.036 0.000 1.341 271 Q HN 0.033 nan 8.270 nan 0.000 0.402 272 G N -0.092 108.678 108.800 -0.051 0.000 2.258 272 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.233 272 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.233 272 G C 0.564 175.444 174.900 -0.033 0.000 1.006 272 G CA -0.024 45.057 45.100 -0.033 0.000 0.620 272 G HN 1.484 nan 8.290 nan 0.000 0.511 273 G N -1.813 106.944 108.800 -0.072 0.000 2.712 273 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 273 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 273 G C 0.969 175.786 174.900 -0.139 0.000 1.321 273 G CA 0.721 45.745 45.100 -0.127 0.000 0.813 273 G HN 2.125 nan 8.290 nan 0.000 0.599 274 C N -0.448 118.676 119.300 -0.293 0.000 3.000 274 C HA 0.742 5.202 4.460 -0.000 0.000 0.286 274 C C 0.730 175.723 174.990 0.005 0.000 1.343 274 C CA -1.149 57.770 59.018 -0.166 0.000 1.742 274 C CB -1.763 25.873 27.740 -0.173 0.000 2.200 274 C HN 0.535 nan 8.230 nan 0.000 0.621 275 F N 1.276 121.262 119.950 0.061 0.000 2.480 275 F HA 0.369 4.896 4.527 -0.000 0.000 0.329 275 F C 1.696 177.605 175.800 0.182 0.000 1.091 275 F CA -0.783 57.291 58.000 0.123 0.000 0.972 275 F CB 1.153 40.237 39.000 0.140 0.000 1.150 275 F HN 0.131 nan 8.300 nan 0.000 0.467 276 E N 2.284 122.706 120.200 0.370 0.000 2.097 276 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 276 E C 2.027 178.776 176.600 0.249 0.000 1.000 276 E CA 1.522 58.065 56.400 0.238 0.000 0.804 276 E CB -0.147 29.655 29.700 0.169 0.000 0.740 276 E HN 0.925 nan 8.360 nan 0.000 0.454 277 G N 0.123 109.134 108.800 0.352 0.000 2.920 277 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 277 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 277 G C 0.344 175.482 174.900 0.396 0.000 1.159 277 G CA -0.024 45.189 45.100 0.189 0.000 0.784 277 G HN 0.081 nan 8.290 nan 0.000 0.535 278 S N 0.353 116.410 115.700 0.596 0.000 2.562 278 S HA 0.474 4.944 4.470 -0.000 0.000 0.281 278 S C 0.264 175.044 174.600 0.300 0.000 1.333 278 S CA -0.132 58.409 58.200 0.568 0.000 1.052 278 S CB 0.698 64.095 63.200 0.329 0.000 0.884 278 S HN 0.717 nan 8.310 nan 0.000 0.506 279 R N 0.989 121.663 120.500 0.291 0.000 2.604 279 R HA 0.541 4.881 4.340 -0.000 0.000 0.270 279 R C -3.600 172.747 176.300 0.078 0.000 1.052 279 R CA -2.155 53.981 56.100 0.060 0.000 0.902 279 R CB 0.401 30.620 30.300 -0.135 0.000 1.233 279 R HN 0.243 nan 8.270 nan 0.000 0.455 280 P HA 0.080 nan 4.420 nan 0.000 0.271 280 P C -0.439 176.839 177.300 -0.037 0.000 1.216 280 P CA -0.078 63.007 63.100 -0.025 0.000 0.776 280 P CB 1.077 32.740 31.700 -0.062 0.000 0.881 281 T N -1.197 113.313 114.554 -0.073 0.000 2.807 281 T HA 0.813 5.163 4.350 -0.000 0.000 0.277 281 T C -0.137 174.441 174.700 -0.203 0.000 1.006 281 T CA -0.588 61.456 62.100 -0.094 0.000 1.006 281 T CB 1.184 70.019 68.868 -0.054 0.000 1.274 281 T HN 0.479 nan 8.240 nan 0.000 0.569 282 T N -2.023 112.419 114.554 -0.187 0.000 2.907 282 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 282 T C 0.200 174.744 174.700 -0.260 0.000 1.066 282 T CA -0.791 61.160 62.100 -0.248 0.000 1.012 282 T CB 0.837 69.661 68.868 -0.073 0.000 1.184 282 T HN 0.499 nan 8.240 nan 0.000 0.522 283 Y N 1.310 121.591 120.300 -0.033 0.000 2.224 283 Y HA -0.103 4.447 4.550 -0.000 0.000 0.289 283 Y C 2.515 178.400 175.900 -0.025 0.000 1.146 283 Y CA 2.091 60.186 58.100 -0.008 0.000 1.182 283 Y CB -0.432 38.046 38.460 0.031 0.000 0.983 283 Y HN 0.771 nan 8.280 nan 0.000 0.524 284 D N -1.464 118.963 120.400 0.046 0.000 2.234 284 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 284 D C 0.085 176.154 176.300 -0.385 0.000 0.962 284 D CA 1.161 55.057 54.000 -0.173 0.000 0.855 284 D CB -0.781 39.843 40.800 -0.293 0.000 0.951 284 D HN 0.445 nan 8.370 nan 0.000 0.500 285 H N 0.448 119.545 119.070 0.045 0.000 2.336 285 H HA 0.240 4.796 4.556 -0.000 0.000 0.230 285 H C -1.675 173.647 175.328 -0.011 0.000 1.426 285 H CA -1.382 54.687 56.048 0.035 0.000 1.359 285 H CB 1.494 31.272 29.762 0.027 0.000 1.555 285 H HN 0.041 nan 8.280 nan 0.000 0.512 286 P HA -0.092 nan 4.420 nan 0.000 0.222 286 P C 0.525 177.671 177.300 -0.256 0.000 1.153 286 P CA 0.915 63.888 63.100 -0.211 0.000 0.798 286 P CB 0.518 32.118 31.700 -0.168 0.000 0.796 287 T N -1.790 112.728 114.554 -0.060 0.000 2.908 287 T HA 0.662 5.011 4.350 -0.000 0.000 0.290 287 T C -0.530 174.232 174.700 0.103 0.000 1.034 287 T CA -0.829 61.225 62.100 -0.076 0.000 1.010 287 T CB 1.748 70.558 68.868 -0.096 0.000 1.068 287 T HN 0.079 nan 8.240 nan 0.000 0.481 288 F N -0.974 118.994 119.950 0.030 0.000 2.662 288 F HA 0.873 5.400 4.527 -0.000 0.000 0.312 288 F C -0.592 175.202 175.800 -0.009 0.000 1.113 288 F CA -1.915 56.083 58.000 -0.005 0.000 0.951 288 F CB 0.890 39.860 39.000 -0.051 0.000 1.344 288 F HN 0.851 nan 8.300 nan 0.000 0.462 289 A N 1.451 124.362 122.820 0.152 0.000 2.366 289 A HA 0.618 4.938 4.320 -0.000 0.000 0.272 289 A C -0.718 176.841 177.584 -0.042 0.000 1.135 289 A CA -0.220 51.831 52.037 0.023 0.000 0.804 289 A CB 0.771 19.787 19.000 0.027 0.000 1.064 289 A HN 1.793 nan 8.150 nan 0.000 0.499 290 V N 4.690 124.487 119.914 -0.195 0.000 2.443 290 V HA 0.594 4.714 4.120 -0.000 0.000 0.293 290 V C 0.454 176.458 176.094 -0.151 0.000 1.021 290 V CA -0.284 61.819 62.300 -0.328 0.000 0.848 290 V CB 0.072 31.468 31.823 -0.712 0.000 0.998 290 V HN 1.145 nan 8.190 nan 0.000 0.424 291 H N 3.642 122.661 119.070 -0.085 0.000 1.452 291 H HA -0.205 4.351 4.556 -0.000 0.000 0.090 291 H C 0.068 175.373 175.328 -0.038 0.000 0.968 291 H CA 1.904 57.916 56.048 -0.060 0.000 1.901 291 H CB -0.893 28.827 29.762 -0.069 0.000 2.257 291 H HN 0.855 nan 8.280 nan 0.000 0.961 292 D N 1.935 122.412 120.400 0.128 0.000 2.722 292 D HA 0.270 4.910 4.640 -0.000 0.000 0.239 292 D C -0.013 176.317 176.300 0.051 0.000 1.249 292 D CA 0.388 54.423 54.000 0.058 0.000 0.830 292 D CB 0.323 41.142 40.800 0.032 0.000 1.025 292 D HN 0.151 nan 8.370 nan 0.000 0.486 293 T N 0.100 114.692 114.554 0.062 0.000 2.901 293 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 293 T C -1.042 173.706 174.700 0.081 0.000 1.084 293 T CA -0.526 61.622 62.100 0.079 0.000 1.008 293 T CB 2.092 71.038 68.868 0.130 0.000 1.170 293 T HN -0.071 nan 8.240 nan 0.000 0.509 294 L N 2.651 123.932 121.223 0.096 0.000 2.349 294 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 294 L C -1.437 175.495 176.870 0.103 0.000 0.996 294 L CA -0.662 54.213 54.840 0.059 0.000 0.825 294 L CB 1.039 43.124 42.059 0.042 0.000 1.243 294 L HN 0.573 nan 8.230 nan 0.000 0.412 295 F N 3.323 123.017 119.950 -0.426 0.000 2.421 295 F HA 0.330 4.857 4.527 -0.000 0.000 0.337 295 F C -0.252 175.290 175.800 -0.429 0.000 1.105 295 F CA -0.603 57.109 58.000 -0.481 0.000 1.049 295 F CB 1.357 39.790 39.000 -0.946 0.000 1.139 295 F HN 0.252 nan 8.300 nan 0.000 0.479 296 Y N 2.745 122.922 120.300 -0.206 0.000 2.328 296 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 296 Y C -0.599 175.250 175.900 -0.085 0.000 0.958 296 Y CA -0.658 57.333 58.100 -0.182 0.000 1.167 296 Y CB 1.099 39.440 38.460 -0.199 0.000 1.151 296 Y HN 0.597 nan 8.280 nan 0.000 0.470 297 C N 6.728 125.878 119.300 -0.250 0.000 2.913 297 C HA 0.245 4.705 4.460 -0.000 0.000 0.246 297 C C -0.075 174.794 174.990 -0.201 0.000 1.857 297 C CA -0.787 58.187 59.018 -0.073 0.000 1.690 297 C CB -1.106 26.726 27.740 0.154 0.000 3.235 297 C HN 0.710 nan 8.230 nan 0.000 0.475 298 V N 1.706 121.365 119.914 -0.425 0.000 2.508 298 V HA 0.718 4.838 4.120 -0.000 0.000 0.281 298 V C 0.500 176.453 176.094 -0.234 0.000 1.041 298 V CA 0.149 62.198 62.300 -0.419 0.000 1.016 298 V CB 0.624 32.034 31.823 -0.689 0.000 0.984 298 V HN 0.553 nan 8.190 nan 0.000 0.478 299 A N 4.466 127.146 122.820 -0.234 0.000 2.407 299 A HA 0.419 4.739 4.320 -0.000 0.000 0.248 299 A C 0.793 178.305 177.584 -0.119 0.000 1.082 299 A CA 0.369 52.314 52.037 -0.153 0.000 0.785 299 A CB -0.779 18.137 19.000 -0.140 0.000 1.020 299 A HN 1.618 nan 8.150 nan 0.000 0.489 300 N N 0.740 119.401 118.700 -0.064 0.000 2.756 300 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 300 N C 0.702 176.279 175.510 0.112 0.000 1.062 300 N CA 0.713 53.762 53.050 -0.002 0.000 0.696 300 N CB -1.246 37.246 38.487 0.008 0.000 0.946 300 N HN 0.773 nan 8.380 nan 0.000 0.548 301 M N -0.440 119.224 119.600 0.106 0.000 2.108 301 M HA -0.175 4.304 4.480 -0.000 0.000 0.257 301 M C -0.891 175.533 176.300 0.206 0.000 1.071 301 M CA 2.278 57.702 55.300 0.206 0.000 1.093 301 M CB -0.885 31.813 32.600 0.163 0.000 1.345 301 M HN 0.184 nan 8.290 nan 0.000 0.403 302 P HA -0.084 nan 4.420 nan 0.000 0.225 302 P C 0.833 178.216 177.300 0.138 0.000 1.148 302 P CA 1.479 64.650 63.100 0.118 0.000 0.779 302 P CB -0.183 31.570 31.700 0.088 0.000 0.780 303 A N 0.214 123.133 122.820 0.164 0.000 2.070 303 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 303 A C 2.257 179.925 177.584 0.140 0.000 1.159 303 A CA 1.896 54.029 52.037 0.159 0.000 0.656 303 A CB -1.510 17.577 19.000 0.145 0.000 0.800 303 A HN 0.342 nan 8.150 nan 0.000 0.453 304 S N -0.427 115.341 115.700 0.115 0.000 2.469 304 S HA 0.018 4.488 4.470 -0.000 0.000 0.238 304 S C 0.698 175.311 174.600 0.023 0.000 0.998 304 S CA 0.990 59.182 58.200 -0.012 0.000 0.957 304 S CB -0.764 62.495 63.200 0.099 0.000 0.764 304 S HN 1.129 nan 8.310 nan 0.000 0.514 305 V N -2.394 117.561 119.914 0.068 0.000 2.464 305 V HA 0.467 4.587 4.120 -0.000 0.000 0.255 305 V C -2.120 174.023 176.094 0.082 0.000 0.946 305 V CA -1.668 60.662 62.300 0.050 0.000 0.988 305 V CB 0.866 32.715 31.823 0.043 0.000 1.210 305 V HN 0.008 nan 8.190 nan 0.000 0.523 306 P HA -0.175 nan 4.420 nan 0.000 0.218 306 P C 1.505 178.888 177.300 0.140 0.000 1.148 306 P CA 1.499 64.683 63.100 0.140 0.000 0.822 306 P CB 0.609 32.414 31.700 0.174 0.000 0.784 307 K N -0.216 120.244 120.400 0.101 0.000 2.026 307 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 307 K C 2.047 178.747 176.600 0.167 0.000 1.048 307 K CA 2.034 58.400 56.287 0.131 0.000 0.929 307 K CB -0.601 31.918 32.500 0.031 0.000 0.713 307 K HN -0.008 nan 8.250 nan 0.000 0.439 308 T N 0.051 114.661 114.554 0.093 0.000 2.746 308 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 308 T C 1.977 176.770 174.700 0.155 0.000 1.039 308 T CA 1.666 63.821 62.100 0.093 0.000 1.142 308 T CB -0.168 68.733 68.868 0.054 0.000 0.866 308 T HN 0.193 nan 8.240 nan 0.000 0.444 309 S N 0.874 116.662 115.700 0.147 0.000 2.377 309 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 309 S C 2.417 177.108 174.600 0.152 0.000 1.030 309 S CA 0.998 59.284 58.200 0.143 0.000 0.970 309 S CB -0.578 62.702 63.200 0.134 0.000 0.830 309 S HN 0.492 nan 8.310 nan 0.000 0.473 310 T N 1.242 115.895 114.554 0.164 0.000 2.653 310 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 310 T C 1.443 176.168 174.700 0.042 0.000 1.035 310 T CA 1.656 63.815 62.100 0.098 0.000 1.154 310 T CB -0.466 68.453 68.868 0.085 0.000 0.862 310 T HN 0.461 nan 8.240 nan 0.000 0.441 311 Y N 0.851 121.178 120.300 0.045 0.000 2.263 311 Y HA 0.120 4.669 4.550 -0.000 0.000 0.292 311 Y C 2.671 178.589 175.900 0.029 0.000 1.130 311 Y CA 0.609 58.730 58.100 0.034 0.000 1.179 311 Y CB -0.462 38.014 38.460 0.026 0.000 0.998 311 Y HN 0.189 nan 8.280 nan 0.000 0.532 312 A N -0.185 122.749 122.820 0.190 0.000 1.902 312 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 312 A C 2.121 179.746 177.584 0.068 0.000 1.181 312 A CA 1.746 53.855 52.037 0.119 0.000 0.623 312 A CB -1.011 18.055 19.000 0.110 0.000 0.818 312 A HN 0.433 nan 8.150 nan 0.000 0.443 313 L N 0.285 121.539 121.223 0.052 0.000 2.005 313 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 313 L C 2.795 179.597 176.870 -0.113 0.000 1.072 313 L CA 2.981 57.808 54.840 -0.022 0.000 0.744 313 L CB -0.958 41.107 42.059 0.010 0.000 0.895 313 L HN 0.552 nan 8.230 nan 0.000 0.433 314 T N -3.296 111.201 114.554 -0.095 0.000 2.915 314 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 314 T C 1.777 176.439 174.700 -0.064 0.000 1.071 314 T CA 1.130 63.158 62.100 -0.119 0.000 1.132 314 T CB -0.676 68.113 68.868 -0.132 0.000 0.878 314 T HN 0.318 nan 8.240 nan 0.000 0.479 315 N N 2.490 121.181 118.700 -0.015 0.000 2.069 315 N HA 0.020 4.760 4.740 -0.000 0.000 0.191 315 N C 2.255 177.773 175.510 0.014 0.000 1.031 315 N CA 1.667 54.730 53.050 0.021 0.000 0.852 315 N CB -0.938 37.587 38.487 0.063 0.000 1.018 315 N HN 0.630 nan 8.380 nan 0.000 0.423 316 A N 0.430 123.251 122.820 0.001 0.000 1.877 316 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 316 A C 2.353 179.967 177.584 0.050 0.000 1.186 316 A CA 2.434 54.484 52.037 0.021 0.000 0.620 316 A CB -1.246 17.744 19.000 -0.018 0.000 0.822 316 A HN 0.522 nan 8.150 nan 0.000 0.443 317 T N -3.045 111.455 114.554 -0.091 0.000 2.995 317 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 317 T C 1.846 176.630 174.700 0.140 0.000 1.091 317 T CA 1.324 63.389 62.100 -0.058 0.000 1.128 317 T CB -0.402 68.186 68.868 -0.467 0.000 0.891 317 T HN 0.335 nan 8.240 nan 0.000 0.492 318 M N 1.991 121.620 119.600 0.050 0.000 2.082 318 M HA -0.053 4.427 4.480 -0.000 0.000 0.258 318 M C -0.797 175.523 176.300 0.033 0.000 1.069 318 M CA 2.096 57.420 55.300 0.040 0.000 1.102 318 M CB -0.863 31.743 32.600 0.010 0.000 1.336 318 M HN 0.204 nan 8.290 nan 0.000 0.404 319 P HA -0.169 nan 4.420 nan 0.000 0.216 319 P C 0.895 178.089 177.300 -0.176 0.000 1.150 319 P CA 1.676 64.683 63.100 -0.154 0.000 0.837 319 P CB -0.435 31.086 31.700 -0.299 0.000 0.786 320 Y N -0.171 120.184 120.300 0.092 0.000 2.200 320 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 320 Y C 2.671 178.628 175.900 0.094 0.000 1.137 320 Y CA 0.698 58.872 58.100 0.124 0.000 1.163 320 Y CB -1.440 37.190 38.460 0.284 0.000 0.988 320 Y HN -0.280 nan 8.280 nan 0.000 0.518 321 V N 0.418 120.533 119.914 0.335 0.000 2.332 321 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 321 V C 2.262 178.367 176.094 0.018 0.000 1.055 321 V CA 1.794 64.213 62.300 0.199 0.000 1.038 321 V CB -0.812 31.118 31.823 0.177 0.000 0.651 321 V HN 0.414 nan 8.190 nan 0.000 0.450 322 L N -0.221 121.003 121.223 0.001 0.000 2.046 322 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 322 L C 2.709 179.526 176.870 -0.087 0.000 1.077 322 L CA 1.649 56.457 54.840 -0.053 0.000 0.747 322 L CB -0.673 41.370 42.059 -0.027 0.000 0.896 322 L HN 0.445 nan 8.230 nan 0.000 0.432 323 E N 0.152 120.328 120.200 -0.040 0.000 2.107 323 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 323 E C 2.364 178.946 176.600 -0.029 0.000 0.982 323 E CA 0.927 57.324 56.400 -0.004 0.000 0.809 323 E CB -0.179 29.564 29.700 0.071 0.000 0.756 323 E HN 0.495 nan 8.360 nan 0.000 0.459 324 L N 1.022 122.218 121.223 -0.046 0.000 2.017 324 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 324 L C 2.689 179.497 176.870 -0.103 0.000 1.073 324 L CA 1.212 56.014 54.840 -0.062 0.000 0.745 324 L CB -0.539 41.448 42.059 -0.119 0.000 0.894 324 L HN 0.113 nan 8.230 nan 0.000 0.432 325 A N -0.184 122.515 122.820 -0.203 0.000 1.877 325 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 325 A C 1.940 179.354 177.584 -0.283 0.000 1.186 325 A CA 2.059 53.852 52.037 -0.406 0.000 0.620 325 A CB -0.578 17.935 19.000 -0.812 0.000 0.822 325 A HN 0.345 nan 8.150 nan 0.000 0.443 326 D N -1.263 118.977 120.400 -0.267 0.000 2.144 326 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 326 D C 1.230 177.278 176.300 -0.421 0.000 0.978 326 D CA 1.268 55.057 54.000 -0.351 0.000 0.833 326 D CB -0.166 40.161 40.800 -0.788 0.000 0.961 326 D HN 0.625 nan 8.370 nan 0.000 0.470 327 H N -1.459 117.615 119.070 0.007 0.000 3.058 327 H HA 0.412 4.967 4.556 -0.000 0.000 0.266 327 H C 1.199 176.493 175.328 -0.056 0.000 1.135 327 H CA 0.542 56.576 56.048 -0.024 0.000 1.174 327 H CB 0.710 30.451 29.762 -0.036 0.000 1.581 327 H HN 0.081 nan 8.280 nan 0.000 0.553 328 G N 1.431 110.251 108.800 0.033 0.000 2.846 328 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.660 328 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.660 328 G C 1.043 175.937 174.900 -0.010 0.000 1.464 328 G CA -0.054 45.047 45.100 0.002 0.000 0.891 328 G HN 0.477 nan 8.290 nan 0.000 0.552 329 W N 0.663 121.933 121.300 -0.050 0.000 2.418 329 W HA -0.049 4.611 4.660 -0.000 0.000 0.292 329 W C 2.009 178.480 176.519 -0.081 0.000 1.213 329 W CA 1.173 58.467 57.345 -0.086 0.000 1.283 329 W CB -0.540 28.859 29.460 -0.102 0.000 1.119 329 W HN 0.687 nan 8.180 nan 0.000 0.542 330 R N 1.202 121.083 120.500 -1.032 0.000 2.062 330 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 330 R C 2.819 178.868 176.300 -0.419 0.000 1.136 330 R CA 1.884 57.346 56.100 -1.063 0.000 0.948 330 R CB -1.033 28.534 30.300 -1.223 0.000 0.845 330 R HN 0.178 nan 8.270 nan 0.000 0.430 331 A N 1.458 124.097 122.820 -0.302 0.000 1.930 331 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 331 A C 2.392 179.920 177.584 -0.093 0.000 1.175 331 A CA 1.426 53.361 52.037 -0.170 0.000 0.627 331 A CB -0.578 18.341 19.000 -0.135 0.000 0.815 331 A HN 0.385 nan 8.150 nan 0.000 0.443 332 A N -0.919 121.883 122.820 -0.031 0.000 1.902 332 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 332 A C 2.283 179.885 177.584 0.030 0.000 1.181 332 A CA 1.721 53.779 52.037 0.035 0.000 0.623 332 A CB -1.239 17.799 19.000 0.063 0.000 0.818 332 A HN 0.583 nan 8.150 nan 0.000 0.443 333 C N -1.424 117.895 119.300 0.031 0.000 2.435 333 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 333 C C 2.843 177.848 174.990 0.025 0.000 1.321 333 C CA 0.968 60.023 59.018 0.060 0.000 1.752 333 C CB -1.323 26.497 27.740 0.135 0.000 1.959 333 C HN 0.615 nan 8.230 nan 0.000 0.500 334 R N 0.584 121.069 120.500 -0.025 0.000 2.092 334 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 334 R C 2.300 178.585 176.300 -0.025 0.000 1.119 334 R CA 1.516 57.594 56.100 -0.035 0.000 0.970 334 R CB -0.244 30.010 30.300 -0.077 0.000 0.864 334 R HN 0.392 nan 8.270 nan 0.000 0.440 335 S N -0.317 115.364 115.700 -0.032 0.000 2.470 335 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 335 S C 0.421 175.024 174.600 0.004 0.000 1.006 335 S CA 0.346 58.528 58.200 -0.030 0.000 0.934 335 S CB -0.059 63.104 63.200 -0.061 0.000 0.778 335 S HN 0.327 nan 8.310 nan 0.000 0.517 336 N N 0.708 119.428 118.700 0.034 0.000 2.664 336 N HA 0.247 4.986 4.740 -0.000 0.000 0.257 336 N C -2.707 172.856 175.510 0.087 0.000 1.108 336 N CA -1.874 51.219 53.050 0.072 0.000 0.822 336 N CB 1.410 39.964 38.487 0.112 0.000 1.199 336 N HN -0.150 nan 8.380 nan 0.000 0.529 337 P HA -0.115 nan 4.420 nan 0.000 0.221 337 P C 0.890 178.239 177.300 0.081 0.000 1.145 337 P CA 0.794 63.934 63.100 0.066 0.000 0.795 337 P CB 0.313 32.044 31.700 0.052 0.000 0.775 338 A N -0.481 122.407 122.820 0.113 0.000 1.873 338 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 338 A C 2.205 179.838 177.584 0.082 0.000 1.186 338 A CA 1.084 53.191 52.037 0.117 0.000 0.616 338 A CB -1.547 17.569 19.000 0.193 0.000 0.823 338 A HN 0.127 nan 8.150 nan 0.000 0.442 339 L N -0.582 120.724 121.223 0.138 0.000 2.042 339 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 339 L C 2.968 179.866 176.870 0.046 0.000 1.076 339 L CA 1.509 56.392 54.840 0.072 0.000 0.749 339 L CB -0.513 41.644 42.059 0.163 0.000 0.893 339 L HN 0.459 nan 8.230 nan 0.000 0.432 340 A N -0.312 122.550 122.820 0.070 0.000 1.940 340 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 340 A C 2.195 179.815 177.584 0.060 0.000 1.176 340 A CA 1.718 53.797 52.037 0.071 0.000 0.631 340 A CB -0.393 18.651 19.000 0.073 0.000 0.814 340 A HN 0.391 nan 8.150 nan 0.000 0.446 341 K N -0.881 119.552 120.400 0.054 0.000 2.280 341 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 341 K C 1.878 178.501 176.600 0.039 0.000 1.047 341 K CA 0.885 57.201 56.287 0.049 0.000 0.942 341 K CB -0.313 32.213 32.500 0.044 0.000 0.739 341 K HN 0.503 nan 8.250 nan 0.000 0.457 342 G N 1.022 109.840 108.800 0.030 0.000 2.572 342 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 342 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 342 G C 0.540 175.452 174.900 0.021 0.000 1.133 342 G CA -0.220 44.899 45.100 0.031 0.000 0.791 342 G HN 0.107 nan 8.290 nan 0.000 0.538 343 L N 1.625 122.858 121.223 0.016 0.000 2.667 343 L HA -0.012 4.328 4.340 -0.000 0.000 0.278 343 L C 1.179 178.048 176.870 -0.002 0.000 1.217 343 L CA -0.127 54.707 54.840 -0.010 0.000 0.935 343 L CB 0.979 43.047 42.059 0.014 0.000 1.193 343 L HN 0.130 nan 8.230 nan 0.000 0.493 344 S N -0.140 115.539 115.700 -0.035 0.000 2.931 344 S HA 0.114 4.584 4.470 -0.000 0.000 0.251 344 S C 0.349 174.929 174.600 -0.033 0.000 1.078 344 S CA 0.361 58.550 58.200 -0.019 0.000 0.835 344 S CB 0.940 64.123 63.200 -0.029 0.000 0.798 344 S HN 0.823 nan 8.310 nan 0.000 0.495 345 T N -0.022 114.485 114.554 -0.079 0.000 2.903 345 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 345 T C -1.379 173.250 174.700 -0.118 0.000 1.093 345 T CA -0.549 61.497 62.100 -0.090 0.000 1.002 345 T CB 2.302 71.110 68.868 -0.101 0.000 1.127 345 T HN 0.283 nan 8.240 nan 0.000 0.488 346 H N 0.899 119.829 119.070 -0.233 0.000 3.154 346 H HA 0.192 4.747 4.556 -0.000 0.000 0.330 346 H C -0.675 174.543 175.328 -0.183 0.000 1.033 346 H CA -0.214 55.661 56.048 -0.288 0.000 1.393 346 H CB 1.237 30.762 29.762 -0.396 0.000 1.951 346 H HN 1.073 nan 8.280 nan 0.000 0.466 347 E N 3.127 122.902 120.200 -0.707 0.000 2.328 347 E HA -0.262 4.088 4.350 -0.000 0.000 0.233 347 E C 0.917 177.334 176.600 -0.305 0.000 1.219 347 E CA 1.035 57.096 56.400 -0.565 0.000 0.717 347 E CB -1.278 28.115 29.700 -0.512 0.000 1.210 347 E HN 1.094 nan 8.360 nan 0.000 0.381 348 G N -1.757 106.892 108.800 -0.251 0.000 2.176 348 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 348 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 348 G C 0.259 175.095 174.900 -0.106 0.000 0.979 348 G CA 0.155 45.158 45.100 -0.160 0.000 0.641 348 G HN 0.935 nan 8.290 nan 0.000 0.530 349 A N 0.290 123.051 122.820 -0.098 0.000 2.309 349 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 349 A C 0.189 177.745 177.584 -0.047 0.000 1.165 349 A CA -0.377 51.624 52.037 -0.060 0.000 0.821 349 A CB 0.950 19.925 19.000 -0.041 0.000 1.102 349 A HN 0.947 nan 8.150 nan 0.000 0.500 350 L N 3.734 124.944 121.223 -0.021 0.000 2.264 350 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 350 L C -0.124 176.790 176.870 0.073 0.000 1.044 350 L CA -0.377 54.477 54.840 0.023 0.000 0.807 350 L CB 0.999 43.089 42.059 0.053 0.000 1.192 350 L HN 0.853 nan 8.230 nan 0.000 0.425 351 L N 2.983 124.256 121.223 0.084 0.000 2.693 351 L HA 0.189 4.529 4.340 -0.000 0.000 0.235 351 L C 0.852 177.905 176.870 0.306 0.000 1.127 351 L CA 0.148 55.062 54.840 0.125 0.000 0.914 351 L CB 0.511 42.596 42.059 0.043 0.000 1.193 351 L HN 0.493 nan 8.230 nan 0.000 0.502 352 S N 0.093 115.942 115.700 0.249 0.000 2.429 352 S HA 0.135 4.605 4.470 -0.000 0.000 0.302 352 S C 0.937 175.578 174.600 0.068 0.000 1.115 352 S CA -0.534 57.763 58.200 0.161 0.000 1.095 352 S CB 1.529 64.767 63.200 0.063 0.000 0.987 352 S HN 0.312 nan 8.310 nan 0.000 0.474 353 E N 3.979 124.012 120.200 -0.277 0.000 2.072 353 E HA -0.125 4.224 4.350 -0.000 0.000 0.190 353 E C 2.070 178.474 176.600 -0.327 0.000 0.982 353 E CA 0.812 56.743 56.400 -0.782 0.000 0.803 353 E CB -0.004 28.968 29.700 -1.214 0.000 0.755 353 E HN 0.775 nan 8.360 nan 0.000 0.453 354 R N 0.015 120.403 120.500 -0.187 0.000 2.083 354 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 354 R C 2.171 178.437 176.300 -0.057 0.000 1.137 354 R CA 1.765 57.805 56.100 -0.099 0.000 0.951 354 R CB -0.295 29.971 30.300 -0.056 0.000 0.851 354 R HN 0.087 nan 8.270 nan 0.000 0.434 355 V N 1.034 120.930 119.914 -0.029 0.000 2.295 355 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 355 V C 2.500 178.596 176.094 0.004 0.000 1.049 355 V CA 1.862 64.162 62.300 -0.001 0.000 1.024 355 V CB -0.865 30.968 31.823 0.017 0.000 0.648 355 V HN 0.590 nan 8.190 nan 0.000 0.447 356 A N 0.780 123.608 122.820 0.015 0.000 1.883 356 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 356 A C 2.552 180.141 177.584 0.008 0.000 1.186 356 A CA 3.008 55.071 52.037 0.043 0.000 0.624 356 A CB -1.167 17.911 19.000 0.130 0.000 0.822 356 A HN 0.630 nan 8.150 nan 0.000 0.444 357 T N -2.428 112.104 114.554 -0.037 0.000 2.821 357 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 357 T C 1.427 176.116 174.700 -0.018 0.000 1.046 357 T CA 1.723 63.803 62.100 -0.033 0.000 1.139 357 T CB -0.483 68.349 68.868 -0.061 0.000 0.871 357 T HN 0.338 nan 8.240 nan 0.000 0.454 358 D N 1.267 121.656 120.400 -0.018 0.000 2.144 358 D HA 0.040 4.680 4.640 -0.000 0.000 0.200 358 D C 1.965 178.264 176.300 -0.002 0.000 0.978 358 D CA 0.935 54.930 54.000 -0.008 0.000 0.833 358 D CB -0.174 40.623 40.800 -0.005 0.000 0.961 358 D HN 0.445 nan 8.370 nan 0.000 0.470 359 L N -1.030 120.194 121.223 0.002 0.000 2.529 359 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 359 L C 1.211 178.084 176.870 0.005 0.000 1.113 359 L CA 0.322 55.165 54.840 0.004 0.000 0.861 359 L CB 0.020 42.082 42.059 0.004 0.000 1.012 359 L HN 0.049 nan 8.230 nan 0.000 0.461 360 G N 1.316 110.121 108.800 0.008 0.000 2.256 360 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.272 360 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.272 360 G C -0.175 174.735 174.900 0.017 0.000 1.076 360 G CA 0.065 45.172 45.100 0.011 0.000 0.882 360 G HN 0.102 nan 8.290 nan 0.000 0.497 361 V N 0.250 120.180 119.914 0.026 0.000 2.667 361 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 361 V C -1.577 174.551 176.094 0.058 0.000 1.048 361 V CA -1.860 60.459 62.300 0.030 0.000 0.928 361 V CB 1.883 33.720 31.823 0.024 0.000 1.004 361 V HN 0.171 nan 8.190 nan 0.000 0.444 362 P HA 0.043 nan 4.420 nan 0.000 0.264 362 P C -0.938 176.437 177.300 0.125 0.000 1.183 362 P CA 0.124 63.267 63.100 0.072 0.000 0.763 362 P CB 0.067 31.785 31.700 0.029 0.000 0.807 363 F N 3.516 123.465 119.950 -0.002 0.000 2.405 363 F HA 0.350 4.877 4.527 -0.000 0.000 0.355 363 F C -0.231 175.572 175.800 0.005 0.000 1.121 363 F CA -0.245 57.756 58.000 0.001 0.000 1.112 363 F CB 0.595 39.597 39.000 0.003 0.000 1.126 363 F HN 0.085 nan 8.300 nan 0.000 0.481 364 T N 5.526 119.750 114.554 -0.550 0.000 2.749 364 T HA 0.156 4.505 4.350 -0.000 0.000 0.287 364 T C -0.530 173.606 174.700 -0.940 0.000 0.970 364 T CA -0.408 61.343 62.100 -0.582 0.000 0.980 364 T CB 0.789 69.512 68.868 -0.242 0.000 0.924 364 T HN 0.566 nan 8.240 nan 0.000 0.456 365 E N 4.703 124.405 120.200 -0.831 0.000 2.417 365 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 365 E C -1.595 174.870 176.600 -0.225 0.000 1.000 365 E CA -1.729 54.330 56.400 -0.568 0.000 0.919 365 E CB 0.823 30.370 29.700 -0.254 0.000 0.955 365 E HN 0.219 nan 8.360 nan 0.000 0.455 366 P HA -0.215 nan 4.420 nan 0.000 0.216 366 P C 0.678 177.996 177.300 0.030 0.000 1.150 366 P CA 1.775 64.886 63.100 0.019 0.000 0.837 366 P CB 0.117 31.867 31.700 0.084 0.000 0.786 367 A N 0.258 123.090 122.820 0.021 0.000 1.940 367 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 367 A C 2.459 180.047 177.584 0.006 0.000 1.176 367 A CA 2.399 54.447 52.037 0.018 0.000 0.631 367 A CB -1.670 17.342 19.000 0.020 0.000 0.814 367 A HN 0.353 nan 8.150 nan 0.000 0.446 368 S N -1.048 114.643 115.700 -0.015 0.000 2.423 368 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 368 S C 1.695 176.307 174.600 0.020 0.000 1.014 368 S CA 1.448 59.641 58.200 -0.012 0.000 0.965 368 S CB -0.347 62.827 63.200 -0.043 0.000 0.785 368 S HN 0.246 nan 8.310 nan 0.000 0.495 369 V N 0.729 120.669 119.914 0.045 0.000 2.878 369 V HA 0.264 4.384 4.120 -0.000 0.000 0.250 369 V C 1.217 177.383 176.094 0.120 0.000 1.075 369 V CA 0.633 63.004 62.300 0.117 0.000 1.096 369 V CB -0.160 31.749 31.823 0.144 0.000 0.724 369 V HN 0.412 nan 8.190 nan 0.000 0.467 370 L N 1.007 122.273 121.223 0.072 0.000 2.922 370 L HA 0.532 4.872 4.340 -0.000 0.000 0.244 370 L C 0.342 177.188 176.870 -0.041 0.000 1.324 370 L CA 0.439 55.279 54.840 -0.000 0.000 1.172 370 L CB -1.374 40.697 42.059 0.021 0.000 1.545 370 L HN 0.346 nan 8.230 nan 0.000 0.438 371 A N 0.000 122.802 122.820 -0.030 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 371 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 371 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486