REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dcn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.892 19.000 -0.181 0.000 0.831 3 K N 1.251 121.605 120.400 -0.076 0.000 2.323 3 K HA 0.687 5.004 4.320 -0.004 0.000 0.259 3 K C -1.374 175.058 176.600 -0.281 0.000 0.947 3 K CA -0.605 55.633 56.287 -0.082 0.000 0.819 3 K CB 1.344 33.791 32.500 -0.089 0.000 1.109 3 K HN 0.821 nan 8.250 nan 0.000 0.429 4 L N 6.058 127.001 121.223 -0.466 0.000 2.289 4 L HA 0.513 4.851 4.340 -0.004 0.000 0.285 4 L C -1.226 175.427 176.870 -0.362 0.000 1.049 4 L CA -0.196 54.244 54.840 -0.666 0.000 0.804 4 L CB 0.927 42.132 42.059 -1.424 0.000 1.195 4 L HN 0.690 nan 8.230 nan 0.000 0.428 5 I N 4.237 124.637 120.570 -0.284 0.000 2.378 5 I HA 0.389 4.556 4.170 -0.004 0.000 0.291 5 I C -0.084 175.975 176.117 -0.095 0.000 0.992 5 I CA -0.478 60.710 61.300 -0.186 0.000 1.154 5 I CB 1.950 39.775 38.000 -0.292 0.000 1.315 5 I HN 0.716 nan 8.210 nan 0.000 0.448 6 T N 4.985 119.520 114.554 -0.032 0.000 2.925 6 T HA 0.665 5.012 4.350 -0.004 0.000 0.285 6 T C -0.616 174.091 174.700 0.012 0.000 1.021 6 T CA -0.854 61.255 62.100 0.015 0.000 1.042 6 T CB 1.807 70.701 68.868 0.042 0.000 1.037 6 T HN 0.192 nan 8.240 nan 0.000 0.481 7 L N 2.149 123.358 121.223 -0.023 0.000 2.376 7 L HA 0.806 5.143 4.340 -0.004 0.000 0.275 7 L C 0.562 177.386 176.870 -0.075 0.000 0.987 7 L CA -0.100 54.714 54.840 -0.043 0.000 0.828 7 L CB 0.791 42.803 42.059 -0.080 0.000 1.249 7 L HN 1.235 nan 8.230 nan 0.000 0.409 8 G N 2.788 111.556 108.800 -0.053 0.000 2.348 8 G HA2 0.223 4.180 3.960 -0.004 0.000 0.296 8 G HA3 0.223 4.180 3.960 -0.004 0.000 0.296 8 G C -1.686 173.181 174.900 -0.055 0.000 1.258 8 G CA -0.488 44.566 45.100 -0.076 0.000 0.868 8 G HN 0.436 nan 8.290 nan 0.000 0.488 9 E N 0.027 120.185 120.200 -0.071 0.000 2.133 9 E HA 0.539 4.886 4.350 -0.004 0.000 0.274 9 E C -0.397 176.187 176.600 -0.026 0.000 0.930 9 E CA -0.680 55.689 56.400 -0.052 0.000 0.770 9 E CB 0.933 30.584 29.700 -0.081 0.000 1.104 9 E HN 0.370 nan 8.360 nan 0.000 0.403 10 I N 5.285 125.859 120.570 0.006 0.000 2.496 10 I HA 0.139 4.306 4.170 -0.004 0.000 0.285 10 I C -0.146 175.997 176.117 0.042 0.000 1.080 10 I CA -0.128 61.192 61.300 0.033 0.000 1.404 10 I CB 0.482 38.511 38.000 0.048 0.000 1.403 10 I HN 0.441 nan 8.210 nan 0.000 0.539 11 L N 6.311 127.578 121.223 0.073 0.000 2.342 11 L HA 0.522 4.860 4.340 -0.004 0.000 0.271 11 L C -0.475 176.432 176.870 0.062 0.000 1.008 11 L CA -1.007 53.913 54.840 0.133 0.000 0.818 11 L CB 1.812 44.039 42.059 0.279 0.000 1.296 11 L HN 0.343 nan 8.230 nan 0.000 0.427 12 I N 1.800 122.320 120.570 -0.082 0.000 2.395 12 I HA 0.201 4.368 4.170 -0.004 0.000 0.289 12 I C 0.271 175.993 176.117 -0.659 0.000 1.023 12 I CA 0.019 61.057 61.300 -0.435 0.000 1.350 12 I CB 1.065 38.633 38.000 -0.721 0.000 1.409 12 I HN 0.687 nan 8.210 nan 0.000 0.507 13 E N 6.118 125.773 120.200 -0.908 0.000 2.175 13 E HA 0.397 4.744 4.350 -0.004 0.000 0.278 13 E C -1.624 174.176 176.600 -1.333 0.000 0.969 13 E CA -0.488 55.165 56.400 -1.245 0.000 0.796 13 E CB 0.924 30.125 29.700 -0.831 0.000 1.104 13 E HN 0.321 nan 8.360 nan 0.000 0.395 14 F N 3.643 123.082 119.950 -0.851 0.000 2.325 14 F HA 0.289 4.810 4.527 -0.010 0.000 0.369 14 F C 0.278 175.994 175.800 -0.139 0.000 1.095 14 F CA -0.715 56.963 58.000 -0.536 0.000 1.082 14 F CB 0.962 39.395 39.000 -0.946 0.000 1.289 14 F HN 0.415 nan 8.300 nan 0.000 0.462 15 N N 1.985 120.740 118.700 0.093 0.000 2.426 15 N HA 0.552 5.289 4.740 -0.004 0.000 0.257 15 N C -0.320 175.294 175.510 0.174 0.000 1.002 15 N CA -0.469 52.659 53.050 0.129 0.000 0.942 15 N CB 0.787 39.332 38.487 0.096 0.000 1.112 15 N HN 0.702 nan 8.380 nan 0.000 0.499 16 A N 3.888 126.785 122.820 0.127 0.000 2.548 16 A HA 0.008 4.325 4.320 -0.004 0.000 0.247 16 A C 1.301 178.792 177.584 -0.156 0.000 1.067 16 A CA 0.039 51.951 52.037 -0.209 0.000 0.757 16 A CB -0.025 18.895 19.000 -0.135 0.000 0.996 16 A HN 0.908 nan 8.150 nan 0.000 0.504 17 L N 1.896 122.996 121.223 -0.205 0.000 2.362 17 L HA -0.052 4.285 4.340 -0.004 0.000 0.219 17 L C 0.843 177.671 176.870 -0.070 0.000 1.134 17 L CA 1.153 55.940 54.840 -0.088 0.000 0.807 17 L CB -0.281 41.749 42.059 -0.048 0.000 0.927 17 L HN 0.877 nan 8.230 nan 0.000 0.447 18 S N -2.479 113.162 115.700 -0.099 0.000 2.595 18 S HA 0.631 5.098 4.470 -0.004 0.000 0.281 18 S C -2.696 171.877 174.600 -0.045 0.000 1.117 18 S CA -1.538 56.633 58.200 -0.048 0.000 0.873 18 S CB 1.732 64.915 63.200 -0.028 0.000 1.108 18 S HN -0.240 nan 8.310 nan 0.000 0.477 19 P HA 0.631 nan 4.420 nan 0.000 0.274 19 P C 0.460 177.777 177.300 0.028 0.000 1.256 19 P CA 0.534 63.661 63.100 0.045 0.000 0.795 19 P CB 0.080 31.886 31.700 0.176 0.000 1.038 20 G N -0.408 108.422 108.800 0.049 0.000 2.555 20 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.686 20 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.686 20 G C -3.140 171.614 174.900 -0.243 0.000 1.275 20 G CA -1.012 43.997 45.100 -0.152 0.000 0.871 20 G HN 0.490 nan 8.290 nan 0.000 0.603 21 P HA 0.200 nan 4.420 nan 0.000 0.266 21 P C 1.367 178.580 177.300 -0.145 0.000 1.195 21 P CA -0.167 62.726 63.100 -0.345 0.000 0.768 21 P CB 0.585 32.010 31.700 -0.460 0.000 0.838 22 L N 2.437 123.630 121.223 -0.050 0.000 2.275 22 L HA -0.132 4.205 4.340 -0.004 0.000 0.215 22 L C 2.712 179.553 176.870 -0.049 0.000 1.119 22 L CA 1.199 56.053 54.840 0.024 0.000 0.790 22 L CB -0.669 41.444 42.059 0.090 0.000 0.919 22 L HN 0.478 nan 8.230 nan 0.000 0.443 23 R N -0.337 120.052 120.500 -0.185 0.000 2.241 23 R HA -0.171 4.166 4.340 -0.004 0.000 0.224 23 R C 0.830 176.886 176.300 -0.407 0.000 1.101 23 R CA 1.565 57.474 56.100 -0.319 0.000 0.995 23 R CB -0.484 29.546 30.300 -0.449 0.000 0.870 23 R HN 0.472 nan 8.270 nan 0.000 0.463 24 H N -0.511 118.521 119.070 -0.064 0.000 2.674 24 H HA 0.313 4.866 4.556 -0.005 0.000 0.274 24 H C -0.785 174.500 175.328 -0.071 0.000 1.121 24 H CA -0.653 55.354 56.048 -0.068 0.000 1.132 24 H CB 1.318 31.027 29.762 -0.088 0.000 1.606 24 H HN -0.097 nan 8.280 nan 0.000 0.558 25 V N 1.013 120.929 119.914 0.002 0.000 2.394 25 V HA 0.096 4.214 4.120 -0.004 0.000 0.282 25 V C 0.589 176.614 176.094 -0.115 0.000 1.031 25 V CA 0.054 62.291 62.300 -0.105 0.000 0.881 25 V CB 1.777 33.452 31.823 -0.248 0.000 0.982 25 V HN 0.320 nan 8.190 nan 0.000 0.451 26 S N 3.018 118.632 115.700 -0.143 0.000 2.511 26 S HA 0.315 4.783 4.470 -0.004 0.000 0.214 26 S C -0.278 174.009 174.600 -0.521 0.000 0.997 26 S CA 0.213 58.264 58.200 -0.247 0.000 0.908 26 S CB 0.095 63.141 63.200 -0.258 0.000 0.803 26 S HN 0.678 nan 8.310 nan 0.000 0.504 27 Y N -0.029 120.140 120.300 -0.219 0.000 2.442 27 Y HA 0.589 5.134 4.550 -0.008 0.000 0.344 27 Y C -0.935 174.717 175.900 -0.412 0.000 0.976 27 Y CA -1.217 56.796 58.100 -0.145 0.000 1.040 27 Y CB 1.217 39.627 38.460 -0.083 0.000 1.228 27 Y HN -0.044 nan 8.280 nan 0.000 0.451 28 F N 1.066 121.137 119.950 0.201 0.000 2.547 28 F HA 0.369 4.892 4.527 -0.007 0.000 0.316 28 F C -0.264 175.617 175.800 0.135 0.000 1.121 28 F CA -1.048 57.056 58.000 0.172 0.000 0.911 28 F CB 2.090 41.224 39.000 0.222 0.000 1.179 28 F HN 0.378 nan 8.300 nan 0.000 0.443 29 E N 3.741 124.055 120.200 0.190 0.000 2.151 29 E HA 0.220 4.567 4.350 -0.004 0.000 0.275 29 E C -0.904 175.547 176.600 -0.248 0.000 0.936 29 E CA -0.780 55.610 56.400 -0.015 0.000 0.777 29 E CB 1.189 30.875 29.700 -0.023 0.000 1.108 29 E HN 0.539 nan 8.360 nan 0.000 0.401 30 K N 4.258 124.416 120.400 -0.403 0.000 2.276 30 K HA 0.168 4.486 4.320 -0.004 0.000 0.283 30 K C -1.008 175.012 176.600 -0.967 0.000 1.044 30 K CA -0.250 55.618 56.287 -0.699 0.000 0.944 30 K CB 0.522 32.724 32.500 -0.497 0.000 1.012 30 K HN 0.585 nan 8.250 nan 0.000 0.472 31 H N 1.281 119.983 119.070 -0.613 0.000 2.928 31 H HA 0.265 4.821 4.556 -0.001 0.000 0.371 31 H C -0.908 174.052 175.328 -0.614 0.000 1.186 31 H CA -0.791 54.912 56.048 -0.576 0.000 1.134 31 H CB 1.871 31.373 29.762 -0.434 0.000 1.824 31 H HN 0.224 nan 8.280 nan 0.000 0.554 32 V N 1.257 120.827 119.914 -0.572 0.000 2.432 32 V HA 0.623 4.740 4.120 -0.004 0.000 0.275 32 V C 0.430 176.390 176.094 -0.223 0.000 1.043 32 V CA -0.079 61.952 62.300 -0.449 0.000 0.925 32 V CB 0.649 32.105 31.823 -0.612 0.000 0.985 32 V HN 0.985 nan 8.190 nan 0.000 0.466 33 A N 3.353 126.149 122.820 -0.042 0.000 3.742 33 A HA 1.030 5.348 4.320 -0.004 0.000 0.282 33 A C 0.111 177.762 177.584 0.111 0.000 1.117 33 A CA -0.305 51.782 52.037 0.083 0.000 0.624 33 A CB 0.907 20.018 19.000 0.185 0.000 1.548 33 A HN 2.261 nan 8.150 nan 0.000 0.723 34 G N -1.273 107.588 108.800 0.101 0.000 3.067 34 G HA2 0.300 4.257 3.960 -0.004 0.000 0.686 34 G HA3 0.300 4.257 3.960 -0.004 0.000 0.686 34 G C 0.524 175.455 174.900 0.052 0.000 1.119 34 G CA 0.638 45.752 45.100 0.024 0.000 0.790 34 G HN 1.944 nan 8.290 nan 0.000 0.605 35 S N 0.766 116.483 115.700 0.029 0.000 2.372 35 S HA -0.175 4.293 4.470 -0.004 0.000 0.227 35 S C 2.129 176.859 174.600 0.216 0.000 1.044 35 S CA 2.686 60.956 58.200 0.116 0.000 1.050 35 S CB -0.111 63.131 63.200 0.070 0.000 0.901 35 S HN 0.741 nan 8.310 nan 0.000 0.447 36 E N 0.821 121.091 120.200 0.117 0.000 2.158 36 E HA 0.205 4.553 4.350 -0.004 0.000 0.191 36 E C 2.266 178.955 176.600 0.148 0.000 0.982 36 E CA 0.913 57.388 56.400 0.125 0.000 0.823 36 E CB -0.482 29.244 29.700 0.044 0.000 0.766 36 E HN 0.562 nan 8.360 nan 0.000 0.468 37 A N 1.414 124.310 122.820 0.126 0.000 1.902 37 A HA -0.219 4.098 4.320 -0.004 0.000 0.217 37 A C 1.786 179.468 177.584 0.164 0.000 1.181 37 A CA 1.635 53.756 52.037 0.141 0.000 0.623 37 A CB -0.517 18.566 19.000 0.138 0.000 0.818 37 A HN 0.161 nan 8.150 nan 0.000 0.443 38 N N -0.993 117.802 118.700 0.159 0.000 2.084 38 N HA -0.174 4.563 4.740 -0.004 0.000 0.190 38 N C 1.556 177.127 175.510 0.101 0.000 1.030 38 N CA 1.677 54.802 53.050 0.124 0.000 0.849 38 N CB -0.735 37.804 38.487 0.087 0.000 1.012 38 N HN 0.619 nan 8.380 nan 0.000 0.423 39 Y N 1.232 121.539 120.300 0.012 0.000 2.128 39 Y HA -0.236 4.311 4.550 -0.005 0.000 0.284 39 Y C 2.742 178.647 175.900 0.008 0.000 1.154 39 Y CA 1.002 59.078 58.100 -0.039 0.000 1.149 39 Y CB -0.622 37.736 38.460 -0.171 0.000 0.976 39 Y HN 0.092 nan 8.280 nan 0.000 0.505 40 C N -1.248 118.161 119.300 0.181 0.000 2.413 40 C HA -0.180 4.277 4.460 -0.004 0.000 0.276 40 C C 2.760 177.840 174.990 0.151 0.000 1.236 40 C CA 1.223 60.323 59.018 0.137 0.000 1.735 40 C CB -1.171 26.633 27.740 0.108 0.000 2.031 40 C HN 0.377 nan 8.230 nan 0.000 0.474 41 V N 1.110 121.096 119.914 0.120 0.000 2.379 41 V HA -0.125 3.992 4.120 -0.004 0.000 0.245 41 V C 2.681 178.809 176.094 0.058 0.000 1.044 41 V CA 1.969 64.319 62.300 0.084 0.000 1.036 41 V CB -1.307 30.576 31.823 0.099 0.000 0.664 41 V HN 0.577 nan 8.190 nan 0.000 0.453 42 A N -0.519 122.326 122.820 0.042 0.000 1.978 42 A HA -0.244 4.073 4.320 -0.004 0.000 0.220 42 A C 2.098 179.692 177.584 0.016 0.000 1.170 42 A CA 1.988 54.019 52.037 -0.011 0.000 0.636 42 A CB -0.676 18.270 19.000 -0.090 0.000 0.810 42 A HN 0.502 nan 8.150 nan 0.000 0.448 43 F N 0.985 120.899 119.950 -0.061 0.000 2.098 43 F HA -0.099 4.425 4.527 -0.005 0.000 0.294 43 F C 2.066 177.833 175.800 -0.054 0.000 1.107 43 F CA 1.850 59.816 58.000 -0.055 0.000 1.234 43 F CB -0.247 38.733 39.000 -0.033 0.000 1.002 43 F HN 0.288 nan 8.300 nan 0.000 0.472 44 I N -1.597 119.037 120.570 0.107 0.000 2.454 44 I HA -0.209 3.958 4.170 -0.004 0.000 0.254 44 I C 1.974 178.051 176.117 -0.068 0.000 1.156 44 I CA 1.162 62.465 61.300 0.005 0.000 1.433 44 I CB -0.791 37.228 38.000 0.031 0.000 1.082 44 I HN -0.084 nan 8.210 nan 0.000 0.432 45 K N 1.042 121.403 120.400 -0.065 0.000 2.280 45 K HA -0.098 4.219 4.320 -0.004 0.000 0.202 45 K C 1.653 178.186 176.600 -0.111 0.000 1.047 45 K CA 1.046 57.289 56.287 -0.074 0.000 0.942 45 K CB -0.177 32.289 32.500 -0.057 0.000 0.739 45 K HN 0.509 nan 8.250 nan 0.000 0.457 46 Q N -0.731 118.959 119.800 -0.184 0.000 2.280 46 Q HA 0.139 4.477 4.340 -0.004 0.000 0.201 46 Q C 0.631 176.484 176.000 -0.245 0.000 0.890 46 Q CA 0.371 56.031 55.803 -0.239 0.000 0.947 46 Q CB 0.767 29.296 28.738 -0.349 0.000 1.081 46 Q HN 0.419 nan 8.270 nan 0.000 0.502 47 G N 1.300 109.984 108.800 -0.193 0.000 2.164 47 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.212 47 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.212 47 G C -0.077 174.730 174.900 -0.155 0.000 1.031 47 G CA -0.148 44.867 45.100 -0.142 0.000 0.730 47 G HN 0.235 nan 8.290 nan 0.000 0.501 48 N N 0.072 118.648 118.700 -0.207 0.000 2.815 48 N HA 0.615 5.352 4.740 -0.004 0.000 0.315 48 N C 0.060 175.603 175.510 0.055 0.000 1.320 48 N CA -0.131 52.843 53.050 -0.127 0.000 0.846 48 N CB 1.210 39.474 38.487 -0.372 0.000 1.344 48 N HN 0.667 nan 8.380 nan 0.000 0.593 49 E N -0.985 119.316 120.200 0.169 0.000 2.235 49 E HA 0.726 5.073 4.350 -0.004 0.000 0.265 49 E C -0.732 175.989 176.600 0.202 0.000 0.940 49 E CA -0.879 55.614 56.400 0.156 0.000 0.819 49 E CB 1.593 31.343 29.700 0.082 0.000 1.206 49 E HN 0.686 nan 8.360 nan 0.000 0.409 50 C N -0.539 118.836 119.300 0.124 0.000 3.239 50 C HA 0.964 5.421 4.460 -0.004 0.000 0.329 50 C C 0.015 175.051 174.990 0.077 0.000 1.252 50 C CA -0.095 58.949 59.018 0.043 0.000 1.323 50 C CB 0.735 28.510 27.740 0.058 0.000 1.663 50 C HN 1.022 nan 8.230 nan 0.000 0.487 51 G N 0.294 109.141 108.800 0.077 0.000 2.680 51 G HA2 0.789 4.746 3.960 -0.004 0.000 0.290 51 G HA3 0.789 4.746 3.960 -0.004 0.000 0.290 51 G C -2.015 172.967 174.900 0.138 0.000 1.355 51 G CA -0.709 44.498 45.100 0.179 0.000 0.903 51 G HN 1.328 nan 8.290 nan 0.000 0.474 52 I N 0.148 120.810 120.570 0.153 0.000 2.498 52 I HA 0.559 4.726 4.170 -0.004 0.000 0.290 52 I C -0.962 175.233 176.117 0.131 0.000 1.032 52 I CA -1.254 60.115 61.300 0.114 0.000 1.073 52 I CB 1.750 39.801 38.000 0.085 0.000 1.251 52 I HN 0.328 nan 8.210 nan 0.000 0.426 53 I N 7.967 128.607 120.570 0.116 0.000 2.307 53 I HA 0.691 4.858 4.170 -0.004 0.000 0.289 53 I C -0.056 176.087 176.117 0.044 0.000 1.021 53 I CA -0.078 61.281 61.300 0.098 0.000 1.224 53 I CB 1.115 39.184 38.000 0.114 0.000 1.376 53 I HN 0.652 nan 8.210 nan 0.000 0.470 54 A N 5.948 128.787 122.820 0.032 0.000 2.604 54 A HA 0.713 5.030 4.320 -0.004 0.000 0.295 54 A C -1.309 176.275 177.584 -0.001 0.000 1.067 54 A CA -0.820 51.223 52.037 0.010 0.000 0.683 54 A CB 1.872 20.881 19.000 0.015 0.000 1.281 54 A HN 0.603 nan 8.150 nan 0.000 0.407 55 K N 0.816 121.210 120.400 -0.010 0.000 2.323 55 K HA 0.681 4.998 4.320 -0.004 0.000 0.259 55 K C -0.557 176.031 176.600 -0.020 0.000 0.947 55 K CA -0.468 55.808 56.287 -0.019 0.000 0.819 55 K CB 1.592 34.081 32.500 -0.018 0.000 1.109 55 K HN 1.167 nan 8.250 nan 0.000 0.429 56 V N 0.451 120.342 119.914 -0.038 0.000 3.166 56 V HA 0.838 4.955 4.120 -0.004 0.000 0.317 56 V C 0.283 176.345 176.094 -0.054 0.000 1.136 56 V CA -0.770 61.507 62.300 -0.037 0.000 1.035 56 V CB 1.394 33.184 31.823 -0.055 0.000 1.110 56 V HN 0.772 nan 8.190 nan 0.000 0.450 57 G N -0.376 108.404 108.800 -0.033 0.000 2.528 57 G HA2 0.388 4.346 3.960 -0.004 0.000 0.289 57 G HA3 0.388 4.346 3.960 -0.004 0.000 0.289 57 G C -0.555 174.301 174.900 -0.074 0.000 1.192 57 G CA -0.138 44.948 45.100 -0.023 0.000 0.921 57 G HN 0.928 nan 8.290 nan 0.000 0.512 58 D N 0.141 120.527 120.400 -0.022 0.000 2.934 58 D HA 0.227 4.864 4.640 -0.004 0.000 0.237 58 D C -0.325 176.058 176.300 0.138 0.000 1.158 58 D CA -0.434 53.590 54.000 0.041 0.000 0.971 58 D CB -0.363 40.479 40.800 0.071 0.000 1.123 58 D HN 0.387 nan 8.370 nan 0.000 0.467 59 D N -1.800 118.674 120.400 0.123 0.000 2.592 59 D HA 0.202 4.839 4.640 -0.004 0.000 0.263 59 D C 1.006 177.423 176.300 0.195 0.000 1.132 59 D CA -0.637 53.424 54.000 0.102 0.000 0.996 59 D CB 0.703 41.493 40.800 -0.017 0.000 1.442 59 D HN -0.251 nan 8.370 nan 0.000 0.486 60 E N -0.034 120.181 120.200 0.024 0.000 2.118 60 E HA -0.110 4.237 4.350 -0.004 0.000 0.195 60 E C 1.750 178.459 176.600 0.182 0.000 0.992 60 E CA 1.159 57.593 56.400 0.056 0.000 0.804 60 E CB -0.305 29.324 29.700 -0.119 0.000 0.741 60 E HN 0.563 nan 8.360 nan 0.000 0.458 61 F N 0.397 120.410 119.950 0.106 0.000 2.234 61 F HA -0.076 4.449 4.527 -0.003 0.000 0.299 61 F C 2.496 178.322 175.800 0.043 0.000 1.087 61 F CA 0.370 58.409 58.000 0.066 0.000 1.340 61 F CB -0.255 38.784 39.000 0.065 0.000 1.031 61 F HN 0.123 nan 8.300 nan 0.000 0.500 62 G N -0.513 108.402 108.800 0.191 0.000 2.404 62 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.215 62 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.215 62 G C 1.201 176.068 174.900 -0.055 0.000 1.174 62 G CA 0.583 45.685 45.100 0.003 0.000 0.780 62 G HN 0.313 nan 8.290 nan 0.000 0.537 63 Y N 0.441 120.792 120.300 0.086 0.000 2.314 63 Y HA -0.041 4.513 4.550 0.005 0.000 0.293 63 Y C 2.635 178.595 175.900 0.101 0.000 1.129 63 Y CA 1.144 59.288 58.100 0.074 0.000 1.201 63 Y CB -0.308 38.181 38.460 0.049 0.000 0.999 63 Y HN 0.268 nan 8.280 nan 0.000 0.541 64 N N 0.086 118.943 118.700 0.262 0.000 2.069 64 N HA -0.238 4.499 4.740 -0.004 0.000 0.191 64 N C 2.033 177.661 175.510 0.196 0.000 1.031 64 N CA 1.058 54.235 53.050 0.213 0.000 0.852 64 N CB -0.182 38.427 38.487 0.203 0.000 1.018 64 N HN 0.324 nan 8.380 nan 0.000 0.423 65 A N 0.832 123.743 122.820 0.152 0.000 1.930 65 A HA -0.073 4.244 4.320 -0.004 0.000 0.217 65 A C 2.114 179.804 177.584 0.176 0.000 1.175 65 A CA 0.887 53.012 52.037 0.145 0.000 0.627 65 A CB -0.570 18.482 19.000 0.086 0.000 0.815 65 A HN 0.365 nan 8.150 nan 0.000 0.443 66 I N -0.416 120.229 120.570 0.125 0.000 2.142 66 I HA -0.265 3.902 4.170 -0.004 0.000 0.240 66 I C 2.509 178.706 176.117 0.135 0.000 1.078 66 I CA 1.714 63.075 61.300 0.102 0.000 1.343 66 I CB -0.488 37.544 38.000 0.053 0.000 1.046 66 I HN 0.412 nan 8.210 nan 0.000 0.405 67 E N 0.076 120.380 120.200 0.173 0.000 2.110 67 E HA -0.256 4.091 4.350 -0.004 0.000 0.193 67 E C 1.960 178.660 176.600 0.166 0.000 0.988 67 E CA 1.339 57.832 56.400 0.155 0.000 0.804 67 E CB -0.267 29.533 29.700 0.168 0.000 0.745 67 E HN 0.622 nan 8.360 nan 0.000 0.458 68 W N 1.590 122.918 121.300 0.046 0.000 2.354 68 W HA -0.164 4.490 4.660 -0.010 0.000 0.315 68 W C 1.640 178.180 176.519 0.034 0.000 1.206 68 W CA 1.155 58.522 57.345 0.036 0.000 1.290 68 W CB -0.235 29.244 29.460 0.032 0.000 1.152 68 W HN 0.054 nan 8.180 nan 0.000 0.489 69 L N 0.434 121.741 121.223 0.139 0.000 2.093 69 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 69 L C 2.875 179.723 176.870 -0.038 0.000 1.085 69 L CA 1.404 56.265 54.840 0.034 0.000 0.755 69 L CB -0.978 41.160 42.059 0.133 0.000 0.904 69 L HN -0.061 nan 8.230 nan 0.000 0.435 70 R N 0.602 121.098 120.500 -0.006 0.000 2.081 70 R HA -0.140 4.198 4.340 -0.004 0.000 0.235 70 R C 2.237 178.496 176.300 -0.069 0.000 1.131 70 R CA 1.568 57.658 56.100 -0.017 0.000 0.960 70 R CB -0.514 29.792 30.300 0.011 0.000 0.856 70 R HN 0.366 nan 8.270 nan 0.000 0.436 71 G N 0.366 109.096 108.800 -0.116 0.000 2.432 71 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.219 71 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.219 71 G C 1.233 175.985 174.900 -0.246 0.000 1.135 71 G CA 0.213 45.206 45.100 -0.179 0.000 0.767 71 G HN 0.314 nan 8.290 nan 0.000 0.550 72 Q N -0.150 119.456 119.800 -0.323 0.000 2.488 72 Q HA 0.104 4.442 4.340 -0.004 0.000 0.211 72 Q C 1.970 177.890 176.000 -0.134 0.000 0.967 72 Q CA 0.830 56.463 55.803 -0.283 0.000 0.926 72 Q CB 0.034 28.577 28.738 -0.325 0.000 0.992 72 Q HN 0.619 nan 8.270 nan 0.000 0.506 73 G N -0.178 108.566 108.800 -0.093 0.000 2.175 73 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.244 73 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.244 73 G C 0.246 175.145 174.900 -0.002 0.000 0.982 73 G CA 0.211 45.287 45.100 -0.040 0.000 0.641 73 G HN 0.213 nan 8.290 nan 0.000 0.527 74 V N 1.258 121.173 119.914 0.001 0.000 2.843 74 V HA 0.363 4.480 4.120 -0.004 0.000 0.305 74 V C 0.753 176.876 176.094 0.049 0.000 1.065 74 V CA 0.029 62.354 62.300 0.042 0.000 1.116 74 V CB 1.539 33.395 31.823 0.054 0.000 0.968 74 V HN 0.371 nan 8.190 nan 0.000 0.487 75 D N 3.037 123.485 120.400 0.081 0.000 2.336 75 D HA 0.176 4.813 4.640 -0.004 0.000 0.249 75 D C 0.632 176.979 176.300 0.079 0.000 1.213 75 D CA -0.200 53.854 54.000 0.090 0.000 0.870 75 D CB 1.507 42.399 40.800 0.154 0.000 1.076 75 D HN 0.372 nan 8.370 nan 0.000 0.483 76 V N 1.617 121.551 119.914 0.032 0.000 3.621 76 V HA 0.056 4.173 4.120 -0.004 0.000 0.285 76 V C 1.750 177.814 176.094 -0.050 0.000 1.346 76 V CA 0.647 62.955 62.300 0.013 0.000 1.104 76 V CB -0.462 31.372 31.823 0.018 0.000 0.913 76 V HN 0.493 nan 8.190 nan 0.000 0.432 77 S N 0.125 115.758 115.700 -0.111 0.000 2.500 77 S HA -0.138 4.330 4.470 -0.004 0.000 0.239 77 S C 1.331 175.625 174.600 -0.510 0.000 0.989 77 S CA 1.252 59.281 58.200 -0.284 0.000 0.951 77 S CB -0.926 62.068 63.200 -0.342 0.000 0.759 77 S HN 0.813 nan 8.310 nan 0.000 0.523 78 H N 0.096 119.019 119.070 -0.246 0.000 2.486 78 H HA 0.432 4.985 4.556 -0.004 0.000 0.284 78 H C -0.002 175.250 175.328 -0.127 0.000 1.103 78 H CA -0.223 55.659 56.048 -0.276 0.000 1.089 78 H CB -0.010 29.386 29.762 -0.611 0.000 1.603 78 H HN 0.452 nan 8.280 nan 0.000 0.557 79 M N 0.973 120.554 119.600 -0.032 0.000 2.291 79 M HA 0.241 4.718 4.480 -0.004 0.000 0.324 79 M C 0.273 176.549 176.300 -0.040 0.000 1.148 79 M CA -0.028 55.261 55.300 -0.018 0.000 1.104 79 M CB 1.192 33.779 32.600 -0.021 0.000 1.483 79 M HN -0.128 nan 8.290 nan 0.000 0.467 80 K N 1.869 122.249 120.400 -0.034 0.000 2.328 80 K HA 0.656 4.973 4.320 -0.004 0.000 0.246 80 K C -1.241 175.322 176.600 -0.060 0.000 0.955 80 K CA -0.579 55.683 56.287 -0.041 0.000 0.817 80 K CB 2.240 34.725 32.500 -0.024 0.000 1.208 80 K HN 0.606 nan 8.250 nan 0.000 0.432 81 I N 1.333 121.863 120.570 -0.067 0.000 2.362 81 I HA 0.109 4.276 4.170 -0.004 0.000 0.289 81 I C -0.220 175.868 176.117 -0.048 0.000 0.994 81 I CA -0.504 60.743 61.300 -0.089 0.000 1.158 81 I CB 1.534 39.461 38.000 -0.122 0.000 1.315 81 I HN 0.329 nan 8.210 nan 0.000 0.451 82 D N 9.044 129.420 120.400 -0.040 0.000 2.329 82 D HA 0.246 4.883 4.640 -0.004 0.000 0.232 82 D C -1.747 174.548 176.300 -0.008 0.000 1.088 82 D CA -1.861 52.128 54.000 -0.018 0.000 0.835 82 D CB 2.216 43.009 40.800 -0.012 0.000 1.078 82 D HN 0.245 nan 8.370 nan 0.000 0.495 83 P HA -0.050 nan 4.420 nan 0.000 0.231 83 P C 0.794 178.102 177.300 0.012 0.000 1.168 83 P CA 0.415 63.522 63.100 0.012 0.000 0.779 83 P CB 0.275 31.984 31.700 0.015 0.000 0.844 84 S N -1.508 114.198 115.700 0.009 0.000 2.582 84 S HA 0.589 5.057 4.470 -0.004 0.000 0.234 84 S C 0.489 175.096 174.600 0.013 0.000 0.961 84 S CA -0.287 57.919 58.200 0.010 0.000 0.953 84 S CB -0.363 62.841 63.200 0.007 0.000 0.800 84 S HN 0.183 nan 8.310 nan 0.000 0.471 85 A N 1.793 124.622 122.820 0.016 0.000 2.577 85 A HA 0.757 5.075 4.320 -0.004 0.000 0.297 85 A C -3.284 174.319 177.584 0.032 0.000 1.060 85 A CA -1.372 50.678 52.037 0.023 0.000 0.697 85 A CB 1.102 20.113 19.000 0.017 0.000 1.281 85 A HN 0.234 nan 8.150 nan 0.000 0.402 86 P HA 0.413 nan 4.420 nan 0.000 0.279 86 P C -0.094 177.263 177.300 0.095 0.000 1.252 86 P CA 0.011 63.155 63.100 0.074 0.000 0.811 86 P CB 0.652 32.409 31.700 0.096 0.000 1.035 87 T N 0.788 115.419 114.554 0.129 0.000 2.940 87 T HA 0.268 4.615 4.350 -0.004 0.000 0.309 87 T C 1.041 175.849 174.700 0.180 0.000 1.056 87 T CA 0.431 62.620 62.100 0.148 0.000 1.137 87 T CB -0.115 68.874 68.868 0.201 0.000 0.976 87 T HN 0.553 nan 8.240 nan 0.000 0.547 88 G N 1.769 110.650 108.800 0.135 0.000 2.483 88 G HA2 0.539 4.496 3.960 -0.004 0.000 0.248 88 G HA3 0.539 4.496 3.960 -0.004 0.000 0.248 88 G C -0.175 174.837 174.900 0.188 0.000 1.248 88 G CA -0.688 44.507 45.100 0.158 0.000 0.838 88 G HN 0.910 nan 8.290 nan 0.000 0.566 89 I N -0.955 119.770 120.570 0.259 0.000 3.074 89 I HA 0.933 5.101 4.170 -0.004 0.000 0.310 89 I C -1.107 175.279 176.117 0.448 0.000 1.153 89 I CA -1.470 59.973 61.300 0.238 0.000 0.993 89 I CB 2.685 40.769 38.000 0.140 0.000 1.237 89 I HN 0.491 nan 8.210 nan 0.000 0.443 90 F N 0.810 120.782 119.950 0.036 0.000 2.662 90 F HA 0.797 5.322 4.527 -0.003 0.000 0.312 90 F C -2.131 173.587 175.800 -0.137 0.000 1.113 90 F CA -1.623 56.432 58.000 0.092 0.000 0.951 90 F CB 1.028 40.092 39.000 0.107 0.000 1.344 90 F HN 0.331 nan 8.300 nan 0.000 0.462 91 F N 1.911 121.912 119.950 0.086 0.000 2.492 91 F HA 0.707 5.231 4.527 -0.005 0.000 0.327 91 F C -0.164 175.661 175.800 0.041 0.000 1.079 91 F CA -1.027 56.970 58.000 -0.005 0.000 0.967 91 F CB 1.910 40.906 39.000 -0.007 0.000 1.169 91 F HN 0.337 nan 8.300 nan 0.000 0.472 92 I N 2.221 122.916 120.570 0.209 0.000 2.382 92 I HA 0.269 4.436 4.170 -0.004 0.000 0.286 92 I C -0.659 175.579 176.117 0.202 0.000 1.002 92 I CA -0.682 60.722 61.300 0.174 0.000 1.135 92 I CB 1.744 39.794 38.000 0.082 0.000 1.288 92 I HN 0.552 nan 8.210 nan 0.000 0.448 93 Q N 7.233 127.134 119.800 0.168 0.000 2.278 93 Q HA 0.443 4.780 4.340 -0.004 0.000 0.257 93 Q C -0.962 175.082 176.000 0.073 0.000 0.928 93 Q CA -0.640 55.243 55.803 0.135 0.000 0.932 93 Q CB 1.160 29.988 28.738 0.151 0.000 1.221 93 Q HN 0.571 nan 8.270 nan 0.000 0.434 94 R N 2.540 123.040 120.500 -0.001 0.000 2.445 94 R HA 0.299 4.636 4.340 -0.004 0.000 0.308 94 R C -0.594 175.669 176.300 -0.062 0.000 0.961 94 R CA -0.644 55.353 56.100 -0.171 0.000 0.862 94 R CB 0.892 30.927 30.300 -0.441 0.000 1.144 94 R HN 0.953 nan 8.270 nan 0.000 0.447 95 H N -0.574 118.570 119.070 0.122 0.000 2.992 95 H HA -0.280 4.274 4.556 -0.004 0.000 0.266 95 H C -1.218 174.213 175.328 0.172 0.000 1.200 95 H CA 0.867 56.985 56.048 0.116 0.000 1.135 95 H CB -1.185 28.636 29.762 0.099 0.000 1.282 95 H HN 0.605 nan 8.280 nan 0.000 0.351 96 Y N 0.115 120.493 120.300 0.130 0.000 2.399 96 Y HA 0.306 4.854 4.550 -0.004 0.000 0.327 96 Y C -2.485 173.459 175.900 0.074 0.000 1.111 96 Y CA -2.219 55.937 58.100 0.094 0.000 1.047 96 Y CB 1.653 40.164 38.460 0.084 0.000 1.259 96 Y HN -0.223 nan 8.280 nan 0.000 0.434 97 P HA 0.086 nan 4.420 nan 0.000 0.257 97 P C -0.793 176.310 177.300 -0.328 0.000 1.281 97 P CA 0.479 63.036 63.100 -0.904 0.000 0.826 97 P CB 0.507 31.739 31.700 -0.779 0.000 1.237 98 V N 2.435 122.279 119.914 -0.115 0.000 2.357 98 V HA 0.309 4.427 4.120 -0.004 0.000 0.284 98 V C -2.337 173.786 176.094 0.047 0.000 1.018 98 V CA -2.380 59.903 62.300 -0.029 0.000 0.841 98 V CB 1.429 33.251 31.823 -0.002 0.000 0.991 98 V HN -0.098 nan 8.190 nan 0.000 0.437 99 P HA 0.171 nan 4.420 nan 0.000 0.265 99 P C 0.825 178.142 177.300 0.028 0.000 1.187 99 P CA 0.369 63.483 63.100 0.024 0.000 0.766 99 P CB 0.309 31.996 31.700 -0.021 0.000 0.820 100 L N -2.074 119.140 121.223 -0.015 0.000 5.060 100 L HA -0.253 4.084 4.340 -0.004 0.000 0.408 100 L C 0.531 177.525 176.870 0.207 0.000 0.917 100 L CA 1.229 56.099 54.840 0.050 0.000 1.627 100 L CB -1.224 40.836 42.059 0.002 0.000 1.732 100 L HN 0.486 nan 8.230 nan 0.000 0.611 101 K N 0.610 121.144 120.400 0.224 0.000 2.185 101 K HA 0.771 5.089 4.320 -0.004 0.000 0.240 101 K C -0.067 176.628 176.600 0.159 0.000 0.983 101 K CA -0.407 55.977 56.287 0.162 0.000 0.873 101 K CB 2.302 34.864 32.500 0.104 0.000 1.118 101 K HN -0.077 nan 8.250 nan 0.000 0.441 102 S N 0.710 116.475 115.700 0.107 0.000 2.599 102 S HA 0.407 4.874 4.470 -0.004 0.000 0.294 102 S C -1.132 173.520 174.600 0.086 0.000 1.094 102 S CA -0.804 57.443 58.200 0.079 0.000 0.931 102 S CB 1.945 65.181 63.200 0.061 0.000 1.093 102 S HN 0.408 nan 8.310 nan 0.000 0.488 103 E N 0.905 121.159 120.200 0.090 0.000 2.234 103 E HA 0.443 4.791 4.350 -0.004 0.000 0.266 103 E C -1.284 175.364 176.600 0.079 0.000 0.877 103 E CA -0.485 55.962 56.400 0.079 0.000 0.758 103 E CB 1.931 31.681 29.700 0.082 0.000 1.170 103 E HN 0.400 nan 8.360 nan 0.000 0.415 104 S N 2.433 118.139 115.700 0.010 0.000 2.499 104 S HA 0.406 4.873 4.470 -0.004 0.000 0.279 104 S C -0.297 174.121 174.600 -0.304 0.000 1.219 104 S CA -0.496 57.656 58.200 -0.079 0.000 1.062 104 S CB 0.290 63.328 63.200 -0.270 0.000 0.978 104 S HN 0.303 nan 8.310 nan 0.000 0.489 105 I N 3.793 124.299 120.570 -0.105 0.000 2.382 105 I HA 0.333 4.500 4.170 -0.004 0.000 0.286 105 I C -1.091 175.090 176.117 0.105 0.000 1.002 105 I CA -0.375 60.907 61.300 -0.029 0.000 1.135 105 I CB 0.719 38.817 38.000 0.164 0.000 1.288 105 I HN 0.502 nan 8.210 nan 0.000 0.448 106 Y N 5.454 125.880 120.300 0.209 0.000 2.323 106 Y HA 0.423 4.970 4.550 -0.005 0.000 0.331 106 Y C -0.562 175.366 175.900 0.047 0.000 1.092 106 Y CA -0.592 57.629 58.100 0.201 0.000 1.150 106 Y CB 0.837 39.328 38.460 0.051 0.000 1.200 106 Y HN 0.387 nan 8.280 nan 0.000 0.472 107 Y N 3.015 123.534 120.300 0.365 0.000 2.747 107 Y HA 0.317 4.866 4.550 -0.002 0.000 0.362 107 Y C 0.790 176.807 175.900 0.195 0.000 1.026 107 Y CA -0.577 57.668 58.100 0.243 0.000 1.135 107 Y CB 0.565 39.166 38.460 0.235 0.000 1.175 107 Y HN 0.605 nan 8.280 nan 0.000 0.643 108 R N -0.710 119.908 120.500 0.197 0.000 2.531 108 R HA 0.256 4.593 4.340 -0.004 0.000 0.316 108 R C -0.203 176.115 176.300 0.028 0.000 0.955 108 R CA -0.517 55.644 56.100 0.102 0.000 1.120 108 R CB 0.349 30.657 30.300 0.013 0.000 1.361 108 R HN 0.111 nan 8.270 nan 0.000 0.534 109 K N 1.448 121.863 120.400 0.025 0.000 2.383 109 K HA 0.169 4.486 4.320 -0.004 0.000 0.286 109 K C 0.424 177.032 176.600 0.013 0.000 1.051 109 K CA 1.278 57.562 56.287 -0.005 0.000 0.974 109 K CB 0.626 33.118 32.500 -0.014 0.000 0.968 109 K HN 0.433 nan 8.250 nan 0.000 0.475 110 G N 2.661 111.459 108.800 -0.003 0.000 2.160 110 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.251 110 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.251 110 G C 0.071 174.981 174.900 0.017 0.000 1.008 110 G CA 0.551 45.654 45.100 0.005 0.000 0.724 110 G HN 0.746 nan 8.290 nan 0.000 0.514 111 S N -0.834 114.877 115.700 0.018 0.000 2.608 111 S HA 0.682 5.149 4.470 -0.004 0.000 0.261 111 S C 1.914 176.523 174.600 0.015 0.000 1.314 111 S CA 0.468 58.688 58.200 0.033 0.000 0.992 111 S CB 1.549 64.775 63.200 0.044 0.000 0.935 111 S HN 1.698 nan 8.310 nan 0.000 0.564 112 A N 1.462 124.296 122.820 0.022 0.000 1.940 112 A HA 0.070 4.387 4.320 -0.004 0.000 0.219 112 A C 2.184 179.764 177.584 -0.005 0.000 1.176 112 A CA 1.825 53.867 52.037 0.007 0.000 0.631 112 A CB -1.808 17.197 19.000 0.008 0.000 0.814 112 A HN 1.161 nan 8.150 nan 0.000 0.446 113 G N -0.300 108.498 108.800 -0.004 0.000 2.422 113 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.218 113 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.218 113 G C 1.836 176.710 174.900 -0.042 0.000 1.140 113 G CA 1.493 46.580 45.100 -0.022 0.000 0.775 113 G HN 0.898 nan 8.290 nan 0.000 0.545 114 S N 0.024 115.698 115.700 -0.044 0.000 2.515 114 S HA 0.092 4.559 4.470 -0.004 0.000 0.231 114 S C 1.773 176.346 174.600 -0.045 0.000 0.987 114 S CA 0.762 58.926 58.200 -0.060 0.000 0.936 114 S CB -0.028 63.135 63.200 -0.062 0.000 0.766 114 S HN 0.394 nan 8.310 nan 0.000 0.528 115 K N 0.597 120.979 120.400 -0.030 0.000 2.404 115 K HA 0.291 4.609 4.320 -0.004 0.000 0.194 115 K C 0.025 176.612 176.600 -0.021 0.000 1.023 115 K CA -0.369 55.905 56.287 -0.022 0.000 1.094 115 K CB -0.144 32.348 32.500 -0.014 0.000 0.841 115 K HN 0.314 nan 8.250 nan 0.000 0.523 116 L N 2.114 123.321 121.223 -0.027 0.000 2.640 116 L HA -0.103 4.234 4.340 -0.004 0.000 0.280 116 L C -0.013 176.844 176.870 -0.021 0.000 1.229 116 L CA 0.845 55.672 54.840 -0.023 0.000 0.919 116 L CB 0.166 42.205 42.059 -0.033 0.000 1.168 116 L HN 0.145 nan 8.230 nan 0.000 0.496 117 S N 3.703 119.396 115.700 -0.010 0.000 2.627 117 S HA 0.676 5.143 4.470 -0.004 0.000 0.283 117 S C -2.232 172.370 174.600 0.004 0.000 1.127 117 S CA -1.092 57.105 58.200 -0.007 0.000 0.863 117 S CB 1.660 64.856 63.200 -0.005 0.000 1.121 117 S HN 0.415 nan 8.310 nan 0.000 0.479 118 P HA -0.112 nan 4.420 nan 0.000 0.217 118 P C 0.846 178.161 177.300 0.024 0.000 1.151 118 P CA 1.423 64.536 63.100 0.020 0.000 0.849 118 P CB -0.072 31.642 31.700 0.024 0.000 0.787 119 E N -0.645 119.566 120.200 0.018 0.000 2.267 119 E HA -0.164 4.184 4.350 -0.004 0.000 0.197 119 E C 1.266 177.881 176.600 0.025 0.000 0.998 119 E CA 1.078 57.490 56.400 0.020 0.000 0.830 119 E CB -0.793 28.914 29.700 0.013 0.000 0.751 119 E HN 0.393 nan 8.360 nan 0.000 0.491 120 D N -0.562 119.852 120.400 0.024 0.000 2.350 120 D HA 0.007 4.644 4.640 -0.004 0.000 0.213 120 D C -0.260 176.072 176.300 0.053 0.000 1.031 120 D CA 0.211 54.230 54.000 0.032 0.000 0.861 120 D CB 0.601 41.413 40.800 0.020 0.000 0.926 120 D HN -0.015 nan 8.370 nan 0.000 0.520 121 V N 2.287 122.231 119.914 0.049 0.000 2.320 121 V HA 0.087 4.204 4.120 -0.004 0.000 0.265 121 V C -0.205 175.930 176.094 0.069 0.000 1.048 121 V CA -0.769 61.568 62.300 0.060 0.000 0.865 121 V CB 1.112 32.958 31.823 0.038 0.000 1.043 121 V HN -0.095 nan 8.190 nan 0.000 0.474 122 D N 3.275 123.734 120.400 0.098 0.000 2.313 122 D HA 0.197 4.834 4.640 -0.004 0.000 0.239 122 D C 1.128 177.479 176.300 0.085 0.000 1.142 122 D CA -0.248 53.810 54.000 0.097 0.000 0.847 122 D CB 1.473 42.350 40.800 0.128 0.000 1.082 122 D HN 0.555 nan 8.370 nan 0.000 0.480 123 E N 2.222 122.457 120.200 0.058 0.000 2.114 123 E HA -0.274 4.073 4.350 -0.004 0.000 0.199 123 E C 1.300 177.920 176.600 0.033 0.000 1.008 123 E CA 1.268 57.690 56.400 0.037 0.000 0.810 123 E CB 0.180 29.901 29.700 0.035 0.000 0.739 123 E HN 0.693 nan 8.360 nan 0.000 0.456 124 E N -0.447 119.788 120.200 0.059 0.000 2.118 124 E HA -0.239 4.109 4.350 -0.004 0.000 0.195 124 E C 1.834 178.482 176.600 0.080 0.000 0.992 124 E CA 1.124 57.564 56.400 0.066 0.000 0.804 124 E CB -0.092 29.659 29.700 0.085 0.000 0.741 124 E HN 0.429 nan 8.360 nan 0.000 0.458 125 Y N 0.001 120.253 120.300 -0.079 0.000 2.206 125 Y HA -0.139 4.409 4.550 -0.004 0.000 0.292 125 Y C 2.110 177.913 175.900 -0.162 0.000 1.123 125 Y CA 1.017 58.996 58.100 -0.201 0.000 1.142 125 Y CB 0.121 38.301 38.460 -0.466 0.000 1.006 125 Y HN -0.118 nan 8.280 nan 0.000 0.518 126 V N 1.009 120.784 119.914 -0.231 0.000 2.490 126 V HA -0.316 3.801 4.120 -0.004 0.000 0.250 126 V C 2.012 177.968 176.094 -0.231 0.000 1.061 126 V CA 2.143 64.272 62.300 -0.284 0.000 1.064 126 V CB -0.609 31.144 31.823 -0.117 0.000 0.670 126 V HN 0.339 nan 8.190 nan 0.000 0.461 127 K N 0.900 121.216 120.400 -0.140 0.000 2.209 127 K HA -0.129 4.188 4.320 -0.004 0.000 0.204 127 K C 2.260 178.791 176.600 -0.116 0.000 1.048 127 K CA 1.519 57.749 56.287 -0.095 0.000 0.940 127 K CB -0.273 32.202 32.500 -0.041 0.000 0.729 127 K HN 0.657 nan 8.250 nan 0.000 0.451 128 S N 0.243 115.843 115.700 -0.167 0.000 2.555 128 S HA 0.052 4.519 4.470 -0.004 0.000 0.230 128 S C 0.768 175.255 174.600 -0.188 0.000 0.978 128 S CA 0.028 58.138 58.200 -0.149 0.000 0.934 128 S CB -0.084 63.042 63.200 -0.122 0.000 0.766 128 S HN 0.201 nan 8.310 nan 0.000 0.533 129 A N 1.173 123.845 122.820 -0.246 0.000 2.316 129 A HA 0.450 4.767 4.320 -0.004 0.000 0.284 129 A C 0.714 178.199 177.584 -0.166 0.000 1.115 129 A CA -0.478 51.416 52.037 -0.239 0.000 0.812 129 A CB 0.441 19.267 19.000 -0.289 0.000 1.064 129 A HN 0.297 nan 8.150 nan 0.000 0.489 130 D N -0.335 119.955 120.400 -0.183 0.000 2.271 130 D HA 0.107 4.744 4.640 -0.004 0.000 0.206 130 D C -0.435 175.792 176.300 -0.121 0.000 0.967 130 D CA 1.060 54.968 54.000 -0.154 0.000 0.867 130 D CB 0.362 41.003 40.800 -0.265 0.000 0.960 130 D HN 0.280 nan 8.370 nan 0.000 0.509 131 L N 0.715 121.828 121.223 -0.185 0.000 2.493 131 L HA 0.279 4.617 4.340 -0.004 0.000 0.265 131 L C -1.499 175.287 176.870 -0.140 0.000 0.954 131 L CA -0.684 54.099 54.840 -0.096 0.000 0.844 131 L CB 2.352 44.398 42.059 -0.022 0.000 1.302 131 L HN -0.374 nan 8.230 nan 0.000 0.405 132 V N 4.313 124.174 119.914 -0.088 0.000 2.370 132 V HA 0.461 4.579 4.120 -0.004 0.000 0.283 132 V C -0.838 175.300 176.094 0.073 0.000 1.023 132 V CA -0.512 61.761 62.300 -0.045 0.000 0.857 132 V CB 1.282 33.077 31.823 -0.048 0.000 0.985 132 V HN 0.876 nan 8.190 nan 0.000 0.443 133 H N 3.164 122.227 119.070 -0.012 0.000 2.538 133 H HA 0.801 5.355 4.556 -0.005 0.000 0.353 133 H C -0.287 175.040 175.328 -0.001 0.000 1.109 133 H CA 0.205 56.248 56.048 -0.009 0.000 1.192 133 H CB 2.008 31.648 29.762 -0.204 0.000 1.555 133 H HN 0.703 nan 8.280 nan 0.000 0.518 134 S N 2.409 117.764 115.700 -0.575 0.000 2.929 134 S HA 0.730 5.197 4.470 -0.004 0.000 0.311 134 S C -1.433 172.677 174.600 -0.816 0.000 1.213 134 S CA -0.061 57.807 58.200 -0.552 0.000 0.908 134 S CB 0.556 63.568 63.200 -0.314 0.000 1.287 134 S HN 1.004 nan 8.310 nan 0.000 0.594 135 S N -0.885 114.459 115.700 -0.592 0.000 2.638 135 S HA 0.605 5.072 4.470 -0.004 0.000 0.274 135 S C 0.986 175.325 174.600 -0.435 0.000 1.157 135 S CA -0.090 57.588 58.200 -0.870 0.000 0.826 135 S CB 0.659 63.539 63.200 -0.533 0.000 1.139 135 S HN 1.242 nan 8.310 nan 0.000 0.474 136 G N 0.484 109.065 108.800 -0.365 0.000 2.462 136 G HA2 -0.045 3.912 3.960 -0.004 0.000 0.220 136 G HA3 -0.045 3.912 3.960 -0.004 0.000 0.220 136 G C 1.036 175.834 174.900 -0.171 0.000 1.121 136 G CA 0.961 46.139 45.100 0.130 0.000 0.758 136 G HN 0.694 nan 8.290 nan 0.000 0.559 137 I N 0.910 121.330 120.570 -0.251 0.000 2.179 137 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 137 I C 2.967 178.865 176.117 -0.366 0.000 1.088 137 I CA 1.559 62.651 61.300 -0.346 0.000 1.357 137 I CB -0.628 37.210 38.000 -0.271 0.000 1.051 137 I HN 0.057 nan 8.210 nan 0.000 0.409 138 T N 1.455 115.849 114.554 -0.268 0.000 2.788 138 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 138 T C 1.962 176.536 174.700 -0.210 0.000 1.044 138 T CA 1.171 63.140 62.100 -0.219 0.000 1.139 138 T CB -0.340 68.420 68.868 -0.181 0.000 0.867 138 T HN 0.248 nan 8.240 nan 0.000 0.454 139 L N 0.483 121.594 121.223 -0.186 0.000 2.131 139 L HA -0.078 4.260 4.340 -0.004 0.000 0.210 139 L C 2.906 179.565 176.870 -0.351 0.000 1.092 139 L CA 1.293 56.058 54.840 -0.125 0.000 0.759 139 L CB -0.587 41.549 42.059 0.128 0.000 0.903 139 L HN 0.296 nan 8.230 nan 0.000 0.435 140 A N 0.297 122.654 122.820 -0.771 0.000 2.030 140 A HA -0.005 4.312 4.320 -0.004 0.000 0.215 140 A C 2.111 179.383 177.584 -0.521 0.000 1.164 140 A CA 0.446 51.851 52.037 -1.053 0.000 0.697 140 A CB -0.313 17.516 19.000 -1.952 0.000 0.827 140 A HN 0.481 nan 8.150 nan 0.000 0.457 141 I N -2.304 118.026 120.570 -0.401 0.000 2.676 141 I HA 0.052 4.220 4.170 -0.004 0.000 0.259 141 I C 0.666 176.678 176.117 -0.175 0.000 1.194 141 I CA 0.998 62.131 61.300 -0.278 0.000 1.473 141 I CB -0.315 37.536 38.000 -0.248 0.000 1.096 141 I HN 0.343 nan 8.210 nan 0.000 0.443 142 S N -0.161 115.452 115.700 -0.145 0.000 2.645 142 S HA 0.208 4.675 4.470 -0.004 0.000 0.268 142 S C 0.367 174.928 174.600 -0.065 0.000 1.110 142 S CA -0.211 57.937 58.200 -0.086 0.000 0.823 142 S CB 0.937 64.094 63.200 -0.071 0.000 1.091 142 S HN 0.291 nan 8.310 nan 0.000 0.466 143 S N 0.084 115.759 115.700 -0.042 0.000 2.446 143 S HA -0.016 4.451 4.470 -0.004 0.000 0.225 143 S C 1.900 176.477 174.600 -0.037 0.000 1.016 143 S CA 1.344 59.524 58.200 -0.034 0.000 0.943 143 S CB -1.292 61.891 63.200 -0.029 0.000 0.786 143 S HN 1.336 nan 8.310 nan 0.000 0.508 144 T N 0.703 115.235 114.554 -0.036 0.000 2.777 144 T HA 0.133 4.481 4.350 -0.004 0.000 0.266 144 T C 2.041 176.723 174.700 -0.030 0.000 1.040 144 T CA 1.068 63.151 62.100 -0.029 0.000 1.141 144 T CB -0.911 67.942 68.868 -0.025 0.000 0.868 144 T HN 0.523 nan 8.240 nan 0.000 0.444 145 A N 1.961 124.755 122.820 -0.044 0.000 1.930 145 A HA 0.014 4.331 4.320 -0.004 0.000 0.217 145 A C 2.367 179.923 177.584 -0.045 0.000 1.175 145 A CA 1.866 53.869 52.037 -0.056 0.000 0.627 145 A CB -0.702 18.247 19.000 -0.085 0.000 0.815 145 A HN 0.605 nan 8.150 nan 0.000 0.443 146 K N -0.339 120.046 120.400 -0.026 0.000 2.026 146 K HA -0.159 4.158 4.320 -0.004 0.000 0.208 146 K C 1.775 178.445 176.600 0.117 0.000 1.048 146 K CA 1.574 57.887 56.287 0.044 0.000 0.929 146 K CB -0.088 32.442 32.500 0.051 0.000 0.713 146 K HN 0.330 nan 8.250 nan 0.000 0.439 147 E N 0.269 120.487 120.200 0.030 0.000 2.150 147 E HA -0.125 4.222 4.350 -0.004 0.000 0.193 147 E C 1.926 178.569 176.600 0.071 0.000 0.985 147 E CA 1.015 57.434 56.400 0.032 0.000 0.814 147 E CB -0.180 29.502 29.700 -0.030 0.000 0.752 147 E HN 0.452 nan 8.360 nan 0.000 0.466 148 A N 1.003 123.836 122.820 0.022 0.000 1.940 148 A HA -0.150 4.167 4.320 -0.004 0.000 0.219 148 A C 2.582 180.139 177.584 -0.045 0.000 1.176 148 A CA 1.452 53.487 52.037 -0.003 0.000 0.631 148 A CB -0.587 18.399 19.000 -0.023 0.000 0.814 148 A HN 0.142 nan 8.150 nan 0.000 0.446 149 V N -1.688 118.168 119.914 -0.097 0.000 2.358 149 V HA -0.269 3.848 4.120 -0.004 0.000 0.246 149 V C 2.308 178.165 176.094 -0.396 0.000 1.047 149 V CA 1.871 63.964 62.300 -0.344 0.000 1.035 149 V CB -1.112 30.439 31.823 -0.453 0.000 0.658 149 V HN 0.656 nan 8.190 nan 0.000 0.452 150 Y N 0.636 120.809 120.300 -0.212 0.000 2.128 150 Y HA -0.289 4.258 4.550 -0.005 0.000 0.284 150 Y C 2.661 178.566 175.900 0.010 0.000 1.154 150 Y CA 2.332 60.422 58.100 -0.017 0.000 1.149 150 Y CB -0.266 38.272 38.460 0.130 0.000 0.976 150 Y HN 0.126 nan 8.280 nan 0.000 0.505 151 K N 0.177 120.671 120.400 0.158 0.000 2.009 151 K HA -0.247 4.070 4.320 -0.004 0.000 0.210 151 K C 2.278 178.907 176.600 0.048 0.000 1.049 151 K CA 1.420 57.771 56.287 0.106 0.000 0.929 151 K CB -0.376 32.169 32.500 0.074 0.000 0.714 151 K HN 0.284 nan 8.250 nan 0.000 0.440 152 A N 0.474 123.293 122.820 -0.001 0.000 1.898 152 A HA -0.121 4.196 4.320 -0.004 0.000 0.216 152 A C 1.942 179.554 177.584 0.047 0.000 1.181 152 A CA 1.179 53.223 52.037 0.012 0.000 0.620 152 A CB -0.712 18.289 19.000 0.003 0.000 0.819 152 A HN 0.347 nan 8.150 nan 0.000 0.442 153 F N 0.304 120.015 119.950 -0.399 0.000 2.171 153 F HA -0.098 4.426 4.527 -0.004 0.000 0.300 153 F C 2.329 177.814 175.800 -0.525 0.000 1.090 153 F CA 1.332 58.910 58.000 -0.703 0.000 1.293 153 F CB -0.858 37.253 39.000 -1.482 0.000 1.013 153 F HN 0.360 nan 8.300 nan 0.000 0.486 154 E N 0.157 120.322 120.200 -0.058 0.000 2.051 154 E HA -0.204 4.143 4.350 -0.004 0.000 0.192 154 E C 2.265 178.929 176.600 0.107 0.000 0.991 154 E CA 1.536 58.068 56.400 0.220 0.000 0.799 154 E CB -0.280 29.588 29.700 0.280 0.000 0.748 154 E HN 0.336 nan 8.360 nan 0.000 0.449 155 I N 1.034 121.635 120.570 0.052 0.000 2.394 155 I HA -0.140 4.027 4.170 -0.004 0.000 0.251 155 I C 1.083 177.195 176.117 -0.009 0.000 1.136 155 I CA 0.071 61.385 61.300 0.024 0.000 1.425 155 I CB -0.213 37.793 38.000 0.011 0.000 1.079 155 I HN -0.017 nan 8.210 nan 0.000 0.425 156 A N 0.271 123.065 122.820 -0.044 0.000 2.450 156 A HA 0.192 4.509 4.320 -0.004 0.000 0.255 156 A C 1.445 178.987 177.584 -0.070 0.000 1.096 156 A CA 0.026 52.012 52.037 -0.085 0.000 0.778 156 A CB 0.443 19.350 19.000 -0.154 0.000 1.031 156 A HN 0.183 nan 8.150 nan 0.000 0.494 157 S N 1.676 117.345 115.700 -0.051 0.000 2.355 157 S HA -0.067 4.401 4.470 -0.004 0.000 0.222 157 S C 0.627 175.206 174.600 -0.035 0.000 1.031 157 S CA 1.510 59.695 58.200 -0.024 0.000 0.993 157 S CB -0.254 62.942 63.200 -0.007 0.000 0.859 157 S HN 0.857 nan 8.310 nan 0.000 0.453 158 N N 0.289 118.956 118.700 -0.055 0.000 2.296 158 N HA 0.516 5.253 4.740 -0.004 0.000 0.294 158 N C -1.033 174.394 175.510 -0.138 0.000 1.033 158 N CA -0.485 52.532 53.050 -0.054 0.000 0.839 158 N CB 1.702 40.218 38.487 0.049 0.000 1.395 158 N HN 0.043 nan 8.380 nan 0.000 0.479 159 R N 0.582 120.946 120.500 -0.226 0.000 2.670 159 R HA 0.708 5.046 4.340 -0.004 0.000 0.289 159 R C -1.043 175.154 176.300 -0.171 0.000 0.965 159 R CA -0.856 54.972 56.100 -0.453 0.000 0.899 159 R CB 2.111 31.798 30.300 -1.022 0.000 1.173 159 R HN 0.430 nan 8.270 nan 0.000 0.456 160 S N 2.439 118.120 115.700 -0.031 0.000 2.538 160 S HA 0.671 5.138 4.470 -0.004 0.000 0.288 160 S C -1.690 173.059 174.600 0.249 0.000 1.108 160 S CA -0.585 57.762 58.200 0.246 0.000 0.971 160 S CB 0.833 64.273 63.200 0.399 0.000 1.041 160 S HN 0.488 nan 8.310 nan 0.000 0.483 161 F N 3.417 123.397 119.950 0.050 0.000 2.573 161 F HA 0.426 4.951 4.527 -0.004 0.000 0.316 161 F C -1.024 174.754 175.800 -0.037 0.000 1.148 161 F CA -0.631 57.327 58.000 -0.069 0.000 0.940 161 F CB 1.491 40.513 39.000 0.037 0.000 1.214 161 F HN 0.542 nan 8.300 nan 0.000 0.448 162 D N 3.969 123.920 120.400 -0.749 0.000 2.280 162 D HA 0.202 4.839 4.640 -0.004 0.000 0.236 162 D C 0.761 176.599 176.300 -0.770 0.000 1.082 162 D CA -0.061 53.673 54.000 -0.443 0.000 0.834 162 D CB 2.287 42.991 40.800 -0.160 0.000 1.100 162 D HN 0.669 nan 8.370 nan 0.000 0.486 163 T N 2.486 116.858 114.554 -0.303 0.000 2.720 163 T HA -0.169 4.179 4.350 -0.004 0.000 0.268 163 T C 0.737 175.403 174.700 -0.056 0.000 1.037 163 T CA 0.529 62.583 62.100 -0.078 0.000 1.144 163 T CB -0.289 68.632 68.868 0.088 0.000 0.864 163 T HN 0.550 nan 8.240 nan 0.000 0.444 164 N N 1.417 120.086 118.700 -0.052 0.000 2.718 164 N HA -0.144 4.593 4.740 -0.004 0.000 0.268 164 N C -0.571 174.983 175.510 0.073 0.000 0.965 164 N CA 0.335 53.380 53.050 -0.008 0.000 0.817 164 N CB -1.416 37.022 38.487 -0.081 0.000 0.914 164 N HN 0.539 nan 8.380 nan 0.000 0.558 165 I N 1.128 121.794 120.570 0.159 0.000 2.556 165 I HA -0.007 4.160 4.170 -0.004 0.000 0.284 165 I C 0.813 177.073 176.117 0.238 0.000 1.114 165 I CA 0.237 61.711 61.300 0.291 0.000 1.418 165 I CB 0.504 38.649 38.000 0.242 0.000 1.394 165 I HN -0.114 nan 8.210 nan 0.000 0.552 166 R N 7.426 128.108 120.500 0.303 0.000 2.435 166 R HA 0.311 4.648 4.340 -0.004 0.000 0.308 166 R C 0.330 176.813 176.300 0.305 0.000 0.975 166 R CA -0.604 55.621 56.100 0.208 0.000 0.867 166 R CB 1.307 31.651 30.300 0.073 0.000 1.171 166 R HN 0.691 nan 8.270 nan 0.000 0.470 167 L N 1.687 123.059 121.223 0.249 0.000 2.456 167 L HA -0.064 4.274 4.340 -0.004 0.000 0.224 167 L C 1.670 178.659 176.870 0.199 0.000 1.148 167 L CA 1.265 56.241 54.840 0.227 0.000 0.825 167 L CB -0.114 42.030 42.059 0.141 0.000 0.937 167 L HN 0.359 nan 8.230 nan 0.000 0.450 168 K N -0.009 120.508 120.400 0.194 0.000 2.366 168 K HA 0.018 4.336 4.320 -0.004 0.000 0.198 168 K C 1.805 178.474 176.600 0.115 0.000 1.044 168 K CA 0.681 57.074 56.287 0.178 0.000 0.973 168 K CB 0.219 32.880 32.500 0.267 0.000 0.767 168 K HN 0.336 nan 8.250 nan 0.000 0.475 169 L N -0.495 120.767 121.223 0.066 0.000 2.408 169 L HA 0.125 4.463 4.340 -0.004 0.000 0.215 169 L C 0.085 176.994 176.870 0.064 0.000 1.081 169 L CA -0.246 54.538 54.840 -0.094 0.000 0.840 169 L CB 0.135 41.960 42.059 -0.389 0.000 1.002 169 L HN 0.193 nan 8.230 nan 0.000 0.468 170 W N -1.397 119.898 121.300 -0.009 0.000 3.153 170 W HA 0.482 5.140 4.660 -0.003 0.000 0.316 170 W C -0.332 176.193 176.519 0.011 0.000 1.255 170 W CA -2.195 55.149 57.345 -0.002 0.000 1.192 170 W CB -0.159 29.299 29.460 -0.004 0.000 1.400 170 W HN -0.096 nan 8.180 nan 0.000 0.568 171 S N 0.794 116.581 115.700 0.146 0.000 2.584 171 S HA 0.441 4.908 4.470 -0.004 0.000 0.270 171 S C 1.189 175.695 174.600 -0.158 0.000 1.346 171 S CA 0.495 58.698 58.200 0.005 0.000 1.018 171 S CB 1.302 64.499 63.200 -0.005 0.000 0.899 171 S HN 1.450 nan 8.310 nan 0.000 0.542 172 A N 1.168 123.921 122.820 -0.111 0.000 1.972 172 A HA -0.089 4.228 4.320 -0.004 0.000 0.219 172 A C 2.165 179.629 177.584 -0.201 0.000 1.169 172 A CA 1.684 53.630 52.037 -0.151 0.000 0.635 172 A CB -1.037 17.924 19.000 -0.065 0.000 0.810 172 A HN 1.021 nan 8.150 nan 0.000 0.446 173 E N -0.276 119.831 120.200 -0.154 0.000 2.046 173 E HA -0.230 4.117 4.350 -0.004 0.000 0.190 173 E C 1.991 178.472 176.600 -0.199 0.000 0.982 173 E CA 1.277 57.594 56.400 -0.138 0.000 0.800 173 E CB -0.147 29.503 29.700 -0.082 0.000 0.756 173 E HN 0.708 nan 8.360 nan 0.000 0.449 174 E N 0.414 120.475 120.200 -0.232 0.000 2.110 174 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 174 E C 1.781 177.995 176.600 -0.643 0.000 0.988 174 E CA 1.466 57.698 56.400 -0.280 0.000 0.804 174 E CB -0.221 29.406 29.700 -0.122 0.000 0.745 174 E HN 0.312 nan 8.360 nan 0.000 0.458 175 A N 1.153 123.362 122.820 -1.018 0.000 1.898 175 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 175 A C 2.181 179.397 177.584 -0.613 0.000 1.181 175 A CA 1.650 52.814 52.037 -1.456 0.000 0.620 175 A CB -0.601 17.662 19.000 -1.228 0.000 0.819 175 A HN 0.270 nan 8.150 nan 0.000 0.442 176 K N -0.363 119.821 120.400 -0.360 0.000 2.009 176 K HA -0.215 4.103 4.320 -0.004 0.000 0.210 176 K C 2.389 178.897 176.600 -0.154 0.000 1.049 176 K CA 1.691 57.870 56.287 -0.179 0.000 0.929 176 K CB -0.258 32.164 32.500 -0.130 0.000 0.714 176 K HN 0.429 nan 8.250 nan 0.000 0.440 177 R N 0.372 120.769 120.500 -0.172 0.000 2.073 177 R HA -0.130 4.207 4.340 -0.004 0.000 0.234 177 R C 1.916 178.169 176.300 -0.077 0.000 1.134 177 R CA 1.661 57.697 56.100 -0.107 0.000 0.952 177 R CB -0.057 30.189 30.300 -0.091 0.000 0.850 177 R HN 0.220 nan 8.270 nan 0.000 0.433 178 E N 0.469 120.611 120.200 -0.096 0.000 2.150 178 E HA -0.130 4.217 4.350 -0.004 0.000 0.193 178 E C 2.047 178.673 176.600 0.042 0.000 0.985 178 E CA 0.945 57.365 56.400 0.034 0.000 0.814 178 E CB -0.078 29.731 29.700 0.181 0.000 0.752 178 E HN 0.475 nan 8.360 nan 0.000 0.466 179 I N 0.527 121.087 120.570 -0.017 0.000 2.277 179 I HA -0.198 3.970 4.170 -0.004 0.000 0.243 179 I C 2.429 178.477 176.117 -0.115 0.000 1.094 179 I CA 0.549 61.829 61.300 -0.034 0.000 1.393 179 I CB -0.222 37.822 38.000 0.074 0.000 1.078 179 I HN 0.028 nan 8.210 nan 0.000 0.417 180 L N 0.811 121.976 121.223 -0.096 0.000 2.043 180 L HA -0.281 4.056 4.340 -0.004 0.000 0.212 180 L C 2.635 179.414 176.870 -0.152 0.000 1.075 180 L CA 1.609 56.358 54.840 -0.152 0.000 0.752 180 L CB -0.584 41.417 42.059 -0.096 0.000 0.891 180 L HN 0.261 nan 8.230 nan 0.000 0.432 181 K N 0.271 120.629 120.400 -0.070 0.000 2.032 181 K HA -0.241 4.076 4.320 -0.004 0.000 0.209 181 K C 2.127 178.721 176.600 -0.010 0.000 1.048 181 K CA 1.483 57.762 56.287 -0.012 0.000 0.927 181 K CB -0.111 32.424 32.500 0.058 0.000 0.712 181 K HN 0.094 nan 8.250 nan 0.000 0.441 182 L N 0.966 122.162 121.223 -0.046 0.000 2.109 182 L HA -0.075 4.262 4.340 -0.004 0.000 0.207 182 L C 1.854 178.650 176.870 -0.122 0.000 1.086 182 L CA 1.215 55.981 54.840 -0.124 0.000 0.760 182 L CB -0.059 41.813 42.059 -0.311 0.000 0.910 182 L HN 0.209 nan 8.230 nan 0.000 0.437 183 L N -1.664 119.417 121.223 -0.237 0.000 2.109 183 L HA -0.124 4.213 4.340 -0.004 0.000 0.207 183 L C 2.474 179.214 176.870 -0.218 0.000 1.086 183 L CA 1.001 55.661 54.840 -0.299 0.000 0.760 183 L CB -0.670 41.013 42.059 -0.627 0.000 0.910 183 L HN 0.214 nan 8.230 nan 0.000 0.437 184 S N 0.122 115.691 115.700 -0.217 0.000 2.359 184 S HA -0.244 4.223 4.470 -0.004 0.000 0.224 184 S C 1.972 176.533 174.600 -0.065 0.000 1.035 184 S CA 1.698 59.864 58.200 -0.056 0.000 1.018 184 S CB -0.150 63.022 63.200 -0.048 0.000 0.876 184 S HN 0.343 nan 8.310 nan 0.000 0.448 185 K N 0.148 120.431 120.400 -0.195 0.000 2.062 185 K HA 0.009 4.326 4.320 -0.004 0.000 0.205 185 K C -0.586 175.688 176.600 -0.544 0.000 1.051 185 K CA 0.846 56.856 56.287 -0.462 0.000 0.941 185 K CB 0.054 32.098 32.500 -0.759 0.000 0.719 185 K HN 0.273 nan 8.250 nan 0.000 0.440 186 F N 1.154 121.102 119.950 -0.003 0.000 2.460 186 F HA 0.235 4.759 4.527 -0.004 0.000 0.341 186 F C 0.019 175.824 175.800 0.009 0.000 1.130 186 F CA -1.263 56.732 58.000 -0.008 0.000 0.962 186 F CB 1.255 40.228 39.000 -0.044 0.000 1.171 186 F HN 0.041 nan 8.300 nan 0.000 0.436 187 H N 4.845 123.997 119.070 0.136 0.000 2.764 187 H HA 0.400 4.954 4.556 -0.004 0.000 0.341 187 H C -1.001 174.335 175.328 0.013 0.000 1.072 187 H CA -0.003 56.099 56.048 0.091 0.000 1.444 187 H CB 0.872 30.669 29.762 0.057 0.000 1.458 187 H HN 0.637 nan 8.280 nan 0.000 0.572 188 L N 4.908 125.757 121.223 -0.624 0.000 2.331 188 L HA 0.173 4.510 4.340 -0.004 0.000 0.275 188 L C 1.411 177.957 176.870 -0.539 0.000 1.022 188 L CA -0.682 53.894 54.840 -0.439 0.000 0.812 188 L CB 1.711 43.638 42.059 -0.220 0.000 1.257 188 L HN 0.561 nan 8.230 nan 0.000 0.435 189 K N 2.200 122.402 120.400 -0.330 0.000 2.031 189 K HA 0.090 4.408 4.320 -0.004 0.000 0.205 189 K C -0.248 175.960 176.600 -0.653 0.000 1.049 189 K CA 1.402 57.416 56.287 -0.455 0.000 0.939 189 K CB 0.133 32.390 32.500 -0.405 0.000 0.717 189 K HN 0.361 nan 8.250 nan 0.000 0.438 190 F N 0.524 120.442 119.950 -0.053 0.000 2.507 190 F HA 0.391 4.916 4.527 -0.004 0.000 0.325 190 F C -0.836 174.989 175.800 0.042 0.000 1.116 190 F CA -1.317 56.698 58.000 0.026 0.000 0.930 190 F CB 1.645 40.702 39.000 0.095 0.000 1.146 190 F HN -0.202 nan 8.300 nan 0.000 0.447 191 L N 4.970 126.313 121.223 0.200 0.000 2.325 191 L HA 0.709 5.046 4.340 -0.004 0.000 0.281 191 L C -1.239 175.700 176.870 0.115 0.000 1.004 191 L CA -0.472 54.437 54.840 0.115 0.000 0.823 191 L CB 0.990 43.018 42.059 -0.051 0.000 1.236 191 L HN 0.479 nan 8.230 nan 0.000 0.415 192 I N 4.991 125.630 120.570 0.114 0.000 2.389 192 I HA 0.686 4.854 4.170 -0.004 0.000 0.288 192 I C 0.225 176.370 176.117 0.046 0.000 0.999 192 I CA 0.102 61.460 61.300 0.097 0.000 1.129 192 I CB 1.845 39.953 38.000 0.181 0.000 1.288 192 I HN 0.680 nan 8.210 nan 0.000 0.444 193 T N 3.335 117.917 114.554 0.046 0.000 2.645 193 T HA 0.653 5.000 4.350 -0.004 0.000 0.300 193 T C -2.067 172.688 174.700 0.091 0.000 1.210 193 T CA -0.457 61.674 62.100 0.052 0.000 1.034 193 T CB 1.407 70.277 68.868 0.004 0.000 1.537 193 T HN 0.719 nan 8.240 nan 0.000 0.492 194 D N -1.501 118.967 120.400 0.113 0.000 2.664 194 D HA 0.355 4.993 4.640 -0.004 0.000 0.292 194 D C 1.142 177.523 176.300 0.135 0.000 1.214 194 D CA 0.172 54.243 54.000 0.118 0.000 0.932 194 D CB 0.304 41.162 40.800 0.096 0.000 1.420 194 D HN 0.553 nan 8.370 nan 0.000 0.471 195 T N -3.334 111.290 114.554 0.116 0.000 2.867 195 T HA -0.123 4.224 4.350 -0.004 0.000 0.268 195 T C 0.943 175.698 174.700 0.090 0.000 1.057 195 T CA 1.211 63.373 62.100 0.104 0.000 1.136 195 T CB -0.468 68.449 68.868 0.081 0.000 0.874 195 T HN 0.353 nan 8.240 nan 0.000 0.466 196 D N 1.840 122.291 120.400 0.085 0.000 2.123 196 D HA -0.108 4.529 4.640 -0.004 0.000 0.196 196 D C 1.610 177.962 176.300 0.087 0.000 0.992 196 D CA 1.437 55.483 54.000 0.077 0.000 0.833 196 D CB -0.228 40.617 40.800 0.076 0.000 0.954 196 D HN 0.426 nan 8.370 nan 0.000 0.455 197 D N -0.124 120.343 120.400 0.111 0.000 2.183 197 D HA -0.003 4.634 4.640 -0.004 0.000 0.205 197 D C 2.148 178.545 176.300 0.162 0.000 0.962 197 D CA 0.391 54.469 54.000 0.130 0.000 0.849 197 D CB -0.191 40.695 40.800 0.144 0.000 0.978 197 D HN -0.054 nan 8.370 nan 0.000 0.488 198 S N 0.513 116.329 115.700 0.193 0.000 2.370 198 S HA -0.200 4.268 4.470 -0.004 0.000 0.226 198 S C 1.800 176.444 174.600 0.073 0.000 1.033 198 S CA 1.096 59.409 58.200 0.188 0.000 1.011 198 S CB -0.082 63.220 63.200 0.170 0.000 0.852 198 S HN 0.243 nan 8.310 nan 0.000 0.457 199 K N 0.777 121.213 120.400 0.061 0.000 2.057 199 K HA -0.019 4.298 4.320 -0.004 0.000 0.207 199 K C 1.906 178.517 176.600 0.019 0.000 1.049 199 K CA 1.213 57.517 56.287 0.028 0.000 0.931 199 K CB -0.199 32.319 32.500 0.031 0.000 0.714 199 K HN 0.323 nan 8.250 nan 0.000 0.440 200 I N 0.427 121.016 120.570 0.033 0.000 2.353 200 I HA -0.224 3.943 4.170 -0.004 0.000 0.248 200 I C 2.021 178.137 176.117 -0.002 0.000 1.119 200 I CA 0.975 62.281 61.300 0.009 0.000 1.417 200 I CB -0.020 37.985 38.000 0.009 0.000 1.078 200 I HN 0.154 nan 8.210 nan 0.000 0.421 201 I N -0.099 120.494 120.570 0.038 0.000 2.429 201 I HA -0.132 4.035 4.170 -0.004 0.000 0.247 201 I C 1.672 177.780 176.117 -0.016 0.000 1.099 201 I CA 1.157 62.483 61.300 0.044 0.000 1.422 201 I CB 0.079 38.195 38.000 0.193 0.000 1.112 201 I HN 0.104 nan 8.210 nan 0.000 0.430 202 L N 0.335 121.525 121.223 -0.056 0.000 2.808 202 L HA 0.380 4.717 4.340 -0.004 0.000 0.246 202 L C 1.157 177.978 176.870 -0.082 0.000 1.153 202 L CA 0.007 54.772 54.840 -0.125 0.000 0.956 202 L CB 0.216 42.108 42.059 -0.277 0.000 1.270 202 L HN 0.372 nan 8.230 nan 0.000 0.528 203 G N 1.658 110.430 108.800 -0.047 0.000 2.341 203 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.292 203 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.292 203 G C -0.038 174.840 174.900 -0.036 0.000 1.021 203 G CA 0.690 45.769 45.100 -0.034 0.000 0.905 203 G HN 0.434 nan 8.290 nan 0.000 0.508 204 E N -0.735 119.443 120.200 -0.037 0.000 2.317 204 E HA 0.643 4.990 4.350 -0.004 0.000 0.270 204 E C 0.716 177.308 176.600 -0.013 0.000 0.899 204 E CA -0.238 56.139 56.400 -0.040 0.000 0.814 204 E CB 0.799 30.450 29.700 -0.081 0.000 1.296 204 E HN -0.051 nan 8.360 nan 0.000 0.404 205 S N 2.752 118.451 115.700 -0.001 0.000 2.478 205 S HA 0.003 4.470 4.470 -0.004 0.000 0.222 205 S C 0.179 174.792 174.600 0.022 0.000 1.008 205 S CA 0.161 58.372 58.200 0.018 0.000 0.928 205 S CB -0.070 63.140 63.200 0.017 0.000 0.781 205 S HN 0.662 nan 8.310 nan 0.000 0.518 206 D N 2.010 122.415 120.400 0.008 0.000 2.383 206 D HA 0.102 4.739 4.640 -0.004 0.000 0.252 206 D C -1.235 175.080 176.300 0.024 0.000 1.166 206 D CA -1.806 52.202 54.000 0.012 0.000 0.879 206 D CB 1.119 41.919 40.800 -0.001 0.000 1.164 206 D HN 0.019 nan 8.370 nan 0.000 0.462 207 P HA -0.147 nan 4.420 nan 0.000 0.215 207 P C 0.444 177.773 177.300 0.048 0.000 1.153 207 P CA 1.058 64.226 63.100 0.114 0.000 0.853 207 P CB 0.309 32.126 31.700 0.196 0.000 0.788 208 D N -0.275 120.168 120.400 0.072 0.000 2.149 208 D HA -0.079 4.558 4.640 -0.004 0.000 0.201 208 D C 2.054 178.299 176.300 -0.091 0.000 0.972 208 D CA 1.107 55.120 54.000 0.021 0.000 0.835 208 D CB -0.321 40.539 40.800 0.101 0.000 0.966 208 D HN 0.226 nan 8.370 nan 0.000 0.476 209 K N 0.298 120.661 120.400 -0.062 0.000 2.062 209 K HA 0.074 4.392 4.320 -0.004 0.000 0.205 209 K C 2.114 178.635 176.600 -0.132 0.000 1.051 209 K CA 0.897 57.134 56.287 -0.082 0.000 0.941 209 K CB -0.036 32.429 32.500 -0.059 0.000 0.719 209 K HN 0.016 nan 8.250 nan 0.000 0.440 210 A N 1.724 124.468 122.820 -0.126 0.000 1.883 210 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 210 A C 2.393 179.885 177.584 -0.153 0.000 1.186 210 A CA 2.006 53.937 52.037 -0.176 0.000 0.624 210 A CB -0.805 18.176 19.000 -0.032 0.000 0.822 210 A HN 0.337 nan 8.150 nan 0.000 0.444 211 A N -0.775 121.937 122.820 -0.180 0.000 1.940 211 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 211 A C 2.116 179.596 177.584 -0.173 0.000 1.176 211 A CA 1.930 53.790 52.037 -0.295 0.000 0.631 211 A CB -0.337 17.909 19.000 -1.255 0.000 0.814 211 A HN 0.343 nan 8.150 nan 0.000 0.446 212 K N -0.291 120.002 120.400 -0.178 0.000 2.057 212 K HA 0.038 4.355 4.320 -0.004 0.000 0.206 212 K C 2.205 178.747 176.600 -0.095 0.000 1.050 212 K CA 1.293 57.517 56.287 -0.105 0.000 0.935 212 K CB -0.772 31.675 32.500 -0.088 0.000 0.715 212 K HN 0.434 nan 8.250 nan 0.000 0.439 213 A N -0.321 122.409 122.820 -0.150 0.000 2.067 213 A HA -0.056 4.261 4.320 -0.004 0.000 0.219 213 A C 1.941 179.455 177.584 -0.116 0.000 1.158 213 A CA 0.993 52.919 52.037 -0.184 0.000 0.661 213 A CB -0.549 18.279 19.000 -0.287 0.000 0.801 213 A HN 0.254 nan 8.150 nan 0.000 0.452 214 F N 0.197 120.157 119.950 0.018 0.000 2.619 214 F HA -0.067 4.458 4.527 -0.004 0.000 0.293 214 F C 2.620 178.433 175.800 0.022 0.000 1.119 214 F CA 0.485 58.551 58.000 0.111 0.000 1.445 214 F CB 0.172 39.234 39.000 0.103 0.000 1.119 214 F HN 0.320 nan 8.300 nan 0.000 0.573 215 S N -0.451 115.325 115.700 0.126 0.000 2.440 215 S HA -0.226 4.242 4.470 -0.004 0.000 0.240 215 S C 1.318 175.919 174.600 0.002 0.000 1.014 215 S CA 1.538 59.777 58.200 0.065 0.000 0.980 215 S CB -0.483 62.735 63.200 0.030 0.000 0.775 215 S HN 0.341 nan 8.310 nan 0.000 0.499 216 D N 0.707 121.009 120.400 -0.165 0.000 2.224 216 D HA -0.009 4.628 4.640 -0.004 0.000 0.205 216 D C 1.238 177.408 176.300 -0.217 0.000 0.965 216 D CA 1.070 54.888 54.000 -0.304 0.000 0.852 216 D CB -0.248 40.209 40.800 -0.572 0.000 0.947 216 D HN 0.678 nan 8.370 nan 0.000 0.494 217 Y N 0.286 120.695 120.300 0.182 0.000 2.497 217 Y HA 0.418 4.966 4.550 -0.004 0.000 0.265 217 Y C 0.971 176.812 175.900 -0.099 0.000 1.111 217 Y CA -0.250 57.930 58.100 0.134 0.000 1.288 217 Y CB 0.690 39.218 38.460 0.112 0.000 1.082 217 Y HN -0.171 nan 8.280 nan 0.000 0.536 218 A N 0.374 123.228 122.820 0.056 0.000 2.398 218 A HA 0.323 4.641 4.320 -0.004 0.000 0.301 218 A C 0.524 178.109 177.584 0.002 0.000 1.041 218 A CA -0.611 51.360 52.037 -0.110 0.000 0.711 218 A CB 1.395 20.387 19.000 -0.014 0.000 1.240 218 A HN 0.254 nan 8.150 nan 0.000 0.420 219 E N 1.916 122.074 120.200 -0.070 0.000 2.047 219 E HA -0.030 4.317 4.350 -0.004 0.000 0.191 219 E C -0.216 176.412 176.600 0.047 0.000 0.987 219 E CA 1.117 57.535 56.400 0.030 0.000 0.799 219 E CB 0.044 29.725 29.700 -0.031 0.000 0.752 219 E HN 0.700 nan 8.360 nan 0.000 0.449 220 I N 1.323 121.876 120.570 -0.028 0.000 2.436 220 I HA 0.321 4.488 4.170 -0.004 0.000 0.289 220 I C -0.756 175.476 176.117 0.193 0.000 1.010 220 I CA -0.523 60.856 61.300 0.132 0.000 1.098 220 I CB 2.045 40.103 38.000 0.097 0.000 1.266 220 I HN 0.007 nan 8.210 nan 0.000 0.434 221 I N 6.612 127.345 120.570 0.271 0.000 2.406 221 I HA 0.366 4.533 4.170 -0.004 0.000 0.290 221 I C -0.686 175.583 176.117 0.255 0.000 0.999 221 I CA -0.839 60.609 61.300 0.246 0.000 1.124 221 I CB 1.950 40.099 38.000 0.249 0.000 1.289 221 I HN 0.151 nan 8.210 nan 0.000 0.441 222 V N 6.992 126.977 119.914 0.118 0.000 2.350 222 V HA 0.336 4.453 4.120 -0.004 0.000 0.276 222 V C -0.044 176.113 176.094 0.104 0.000 1.028 222 V CA -0.464 61.839 62.300 0.005 0.000 0.860 222 V CB 1.345 33.028 31.823 -0.234 0.000 0.990 222 V HN 0.635 nan 8.190 nan 0.000 0.453 223 M N 6.354 126.067 119.600 0.189 0.000 2.055 223 M HA 0.428 4.905 4.480 -0.004 0.000 0.346 223 M C -0.268 176.121 176.300 0.147 0.000 1.074 223 M CA -0.163 55.268 55.300 0.218 0.000 1.009 223 M CB 0.332 33.164 32.600 0.387 0.000 1.423 223 M HN 0.458 nan 8.290 nan 0.000 0.410 224 K N 4.301 124.765 120.400 0.107 0.000 2.249 224 K HA 0.328 4.645 4.320 -0.004 0.000 0.280 224 K C 0.133 176.793 176.600 0.100 0.000 1.033 224 K CA -0.136 56.203 56.287 0.087 0.000 0.946 224 K CB 0.941 33.480 32.500 0.066 0.000 1.005 224 K HN 0.766 nan 8.250 nan 0.000 0.469 225 L N 1.738 123.021 121.223 0.100 0.000 2.693 225 L HA 0.220 4.557 4.340 -0.004 0.000 0.235 225 L C 0.961 177.878 176.870 0.079 0.000 1.127 225 L CA -0.092 54.804 54.840 0.094 0.000 0.914 225 L CB 0.082 42.206 42.059 0.109 0.000 1.193 225 L HN 1.063 nan 8.230 nan 0.000 0.502 226 G N 0.946 109.792 108.800 0.076 0.000 2.482 226 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.214 226 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.214 226 G C -2.079 172.863 174.900 0.069 0.000 1.271 226 G CA -0.191 44.950 45.100 0.068 0.000 0.944 226 G HN -0.020 nan 8.290 nan 0.000 0.568 227 P HA -0.076 nan 4.420 nan 0.000 0.218 227 P C 1.520 178.861 177.300 0.069 0.000 1.146 227 P CA 1.772 64.912 63.100 0.067 0.000 0.813 227 P CB -0.125 31.610 31.700 0.060 0.000 0.778 228 K N -0.906 119.542 120.400 0.081 0.000 2.147 228 K HA 0.074 4.392 4.320 -0.004 0.000 0.205 228 K C 1.446 178.138 176.600 0.154 0.000 1.049 228 K CA 1.098 57.456 56.287 0.118 0.000 0.936 228 K CB -0.244 32.327 32.500 0.118 0.000 0.722 228 K HN 0.292 nan 8.250 nan 0.000 0.446 229 G N -0.326 108.543 108.800 0.116 0.000 2.250 229 G HA2 0.233 4.191 3.960 -0.004 0.000 0.189 229 G HA3 0.233 4.191 3.960 -0.004 0.000 0.189 229 G C -1.624 173.329 174.900 0.090 0.000 1.298 229 G CA -0.440 44.693 45.100 0.055 0.000 1.246 229 G HN 0.400 nan 8.290 nan 0.000 0.513 230 A N -1.052 121.804 122.820 0.059 0.000 2.609 230 A HA 0.848 5.165 4.320 -0.004 0.000 0.291 230 A C -1.184 176.444 177.584 0.074 0.000 1.096 230 A CA -0.297 51.782 52.037 0.070 0.000 0.684 230 A CB 1.182 20.187 19.000 0.007 0.000 1.282 230 A HN 1.437 nan 8.150 nan 0.000 0.412 231 I N 0.670 121.284 120.570 0.073 0.000 2.545 231 I HA 0.546 4.714 4.170 -0.004 0.000 0.292 231 I C -0.609 175.460 176.117 -0.079 0.000 1.040 231 I CA -1.125 60.157 61.300 -0.030 0.000 1.068 231 I CB 1.927 39.880 38.000 -0.078 0.000 1.251 231 I HN 0.410 nan 8.210 nan 0.000 0.424 232 V N 7.231 127.094 119.914 -0.085 0.000 2.427 232 V HA 0.464 4.581 4.120 -0.004 0.000 0.286 232 V C -1.305 174.779 176.094 -0.016 0.000 1.034 232 V CA -0.236 62.077 62.300 0.021 0.000 0.893 232 V CB 1.304 33.195 31.823 0.113 0.000 0.982 232 V HN 0.519 nan 8.190 nan 0.000 0.452 233 Y N 7.920 128.402 120.300 0.303 0.000 2.341 233 Y HA 0.742 5.290 4.550 -0.005 0.000 0.338 233 Y C -0.388 175.745 175.900 0.388 0.000 0.965 233 Y CA -0.599 57.682 58.100 0.301 0.000 1.108 233 Y CB 1.676 40.251 38.460 0.192 0.000 1.180 233 Y HN 0.768 nan 8.280 nan 0.000 0.458 234 Y N -0.546 119.901 120.300 0.247 0.000 2.573 234 Y HA 0.383 4.931 4.550 -0.004 0.000 0.328 234 Y C -0.706 175.279 175.900 0.140 0.000 1.170 234 Y CA -2.553 55.656 58.100 0.182 0.000 1.078 234 Y CB 0.890 39.465 38.460 0.190 0.000 1.341 234 Y HN 0.533 nan 8.280 nan 0.000 0.459 235 D N 2.423 122.825 120.400 0.003 0.000 2.702 235 D HA -0.127 4.510 4.640 -0.004 0.000 0.233 235 D C 1.314 177.524 176.300 -0.150 0.000 1.164 235 D CA 2.494 56.443 54.000 -0.086 0.000 0.638 235 D CB -1.270 39.479 40.800 -0.085 0.000 1.041 235 D HN 1.875 nan 8.370 nan 0.000 0.422 236 G N -0.602 108.154 108.800 -0.073 0.000 2.258 236 G HA2 -0.389 3.568 3.960 -0.004 0.000 0.274 236 G HA3 -0.389 3.568 3.960 -0.004 0.000 0.274 236 G C 0.248 175.096 174.900 -0.086 0.000 1.021 236 G CA 0.999 46.073 45.100 -0.044 0.000 0.798 236 G HN 0.536 nan 8.290 nan 0.000 0.507 237 K N -0.584 119.691 120.400 -0.207 0.000 2.221 237 K HA 0.650 4.968 4.320 -0.004 0.000 0.243 237 K C 0.063 176.644 176.600 -0.032 0.000 0.968 237 K CA -0.908 55.262 56.287 -0.195 0.000 0.846 237 K CB 1.880 34.102 32.500 -0.464 0.000 1.141 237 K HN 0.167 nan 8.250 nan 0.000 0.434 238 K N 1.865 122.281 120.400 0.026 0.000 2.316 238 K HA 0.324 4.641 4.320 -0.004 0.000 0.251 238 K C -1.916 174.749 176.600 0.109 0.000 0.934 238 K CA -0.689 55.576 56.287 -0.037 0.000 0.802 238 K CB 1.173 33.666 32.500 -0.011 0.000 1.171 238 K HN 0.629 nan 8.250 nan 0.000 0.426 239 Y N 3.994 124.248 120.300 -0.076 0.000 2.307 239 Y HA 0.237 4.784 4.550 -0.005 0.000 0.323 239 Y C -2.143 173.776 175.900 0.032 0.000 1.100 239 Y CA -0.933 57.187 58.100 0.033 0.000 1.140 239 Y CB 1.030 39.562 38.460 0.119 0.000 1.159 239 Y HN 0.647 nan 8.280 nan 0.000 0.436 240 Y N 5.306 125.234 120.300 -0.619 0.000 2.383 240 Y HA 0.555 5.102 4.550 -0.004 0.000 0.344 240 Y C -0.421 175.013 175.900 -0.777 0.000 0.986 240 Y CA -0.009 57.775 58.100 -0.527 0.000 1.175 240 Y CB 0.923 39.211 38.460 -0.287 0.000 1.152 240 Y HN 0.595 nan 8.280 nan 0.000 0.511 241 S N 4.990 120.131 115.700 -0.931 0.000 2.433 241 S HA 0.389 4.856 4.470 -0.004 0.000 0.310 241 S C -0.628 173.431 174.600 -0.901 0.000 1.097 241 S CA -0.744 56.987 58.200 -0.781 0.000 1.103 241 S CB 0.228 63.283 63.200 -0.240 0.000 0.992 241 S HN 0.843 nan 8.310 nan 0.000 0.469 242 S N 3.854 118.989 115.700 -0.941 0.000 2.610 242 S HA 0.721 5.188 4.470 -0.004 0.000 0.273 242 S C 0.765 175.118 174.600 -0.412 0.000 1.274 242 S CA -0.528 57.257 58.200 -0.691 0.000 1.023 242 S CB 1.035 63.938 63.200 -0.495 0.000 0.962 242 S HN 0.804 nan 8.310 nan 0.000 0.523 243 G N 0.285 108.957 108.800 -0.214 0.000 2.653 243 G HA2 0.471 4.428 3.960 -0.004 0.000 0.265 243 G HA3 0.471 4.428 3.960 -0.004 0.000 0.265 243 G C -1.333 173.425 174.900 -0.237 0.000 1.237 243 G CA -0.570 44.466 45.100 -0.107 0.000 0.946 243 G HN 0.683 nan 8.290 nan 0.000 0.522 244 Y N -1.746 118.592 120.300 0.063 0.000 2.499 244 Y HA 0.413 4.960 4.550 -0.004 0.000 0.347 244 Y C 0.286 176.229 175.900 0.071 0.000 0.987 244 Y CA -0.771 57.382 58.100 0.088 0.000 1.044 244 Y CB 2.296 40.859 38.460 0.172 0.000 1.245 244 Y HN 0.443 nan 8.280 nan 0.000 0.461 245 Q N 2.703 122.630 119.800 0.213 0.000 2.307 245 Q HA 0.531 4.868 4.340 -0.004 0.000 0.261 245 Q C -1.188 174.892 176.000 0.134 0.000 1.051 245 Q CA -0.288 55.595 55.803 0.133 0.000 0.911 245 Q CB 0.385 29.175 28.738 0.087 0.000 1.227 245 Q HN 0.556 nan 8.270 nan 0.000 0.418 246 V N 1.607 121.588 119.914 0.112 0.000 3.159 246 V HA 0.783 4.901 4.120 -0.004 0.000 0.308 246 V C -2.546 173.585 176.094 0.060 0.000 1.190 246 V CA -2.569 59.783 62.300 0.087 0.000 1.037 246 V CB 1.346 33.232 31.823 0.105 0.000 1.060 246 V HN 0.650 nan 8.190 nan 0.000 0.437 247 P HA 0.311 nan 4.420 nan 0.000 0.267 247 P C -0.606 176.723 177.300 0.048 0.000 1.209 247 P CA 0.058 63.179 63.100 0.035 0.000 0.763 247 P CB 0.688 32.407 31.700 0.032 0.000 0.816 248 V N 3.741 123.680 119.914 0.041 0.000 2.385 248 V HA 0.078 4.195 4.120 -0.004 0.000 0.269 248 V C 1.405 177.597 176.094 0.163 0.000 1.043 248 V CA 0.211 62.561 62.300 0.083 0.000 0.906 248 V CB 1.028 32.890 31.823 0.065 0.000 0.995 248 V HN 0.572 nan 8.190 nan 0.000 0.467 249 E N 3.629 123.931 120.200 0.170 0.000 2.162 249 E HA 0.066 4.414 4.350 -0.004 0.000 0.193 249 E C 0.100 176.789 176.600 0.148 0.000 0.953 249 E CA 0.597 57.113 56.400 0.193 0.000 0.849 249 E CB 0.459 30.212 29.700 0.088 0.000 0.810 249 E HN 0.729 nan 8.360 nan 0.000 0.470 250 D N -1.121 119.343 120.400 0.106 0.000 2.614 250 D HA 0.007 4.644 4.640 -0.004 0.000 0.203 250 D C 0.447 176.783 176.300 0.059 0.000 1.312 250 D CA 0.187 54.215 54.000 0.048 0.000 0.889 250 D CB 1.363 42.151 40.800 -0.020 0.000 1.615 250 D HN -0.043 nan 8.370 nan 0.000 0.567 251 V N 0.828 120.791 119.914 0.082 0.000 3.041 251 V HA 0.151 4.268 4.120 -0.004 0.000 0.260 251 V C 0.894 177.022 176.094 0.056 0.000 1.105 251 V CA 0.772 63.114 62.300 0.071 0.000 1.125 251 V CB -1.069 30.804 31.823 0.083 0.000 0.730 251 V HN 0.592 nan 8.190 nan 0.000 0.479 252 T N 2.422 117.013 114.554 0.061 0.000 2.866 252 T HA 0.410 4.757 4.350 -0.004 0.000 0.293 252 T C 1.339 176.069 174.700 0.050 0.000 1.005 252 T CA 1.159 63.303 62.100 0.073 0.000 1.162 252 T CB 0.296 69.233 68.868 0.115 0.000 0.968 252 T HN 1.230 nan 8.240 nan 0.000 0.530 253 G N 2.007 110.836 108.800 0.048 0.000 2.213 253 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.226 253 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.226 253 G C 1.114 176.014 174.900 0.000 0.000 0.992 253 G CA 0.197 45.312 45.100 0.025 0.000 0.632 253 G HN 0.991 nan 8.290 nan 0.000 0.511 254 A N 0.670 123.495 122.820 0.009 0.000 1.898 254 A HA 0.395 4.713 4.320 -0.004 0.000 0.216 254 A C 2.765 180.338 177.584 -0.018 0.000 1.181 254 A CA 2.301 54.336 52.037 -0.003 0.000 0.620 254 A CB -1.039 17.972 19.000 0.019 0.000 0.819 254 A HN 1.585 nan 8.150 nan 0.000 0.442 255 G N -0.098 108.703 108.800 0.003 0.000 2.432 255 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.219 255 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.219 255 G C 1.082 175.946 174.900 -0.061 0.000 1.135 255 G CA 1.230 46.331 45.100 0.003 0.000 0.767 255 G HN 0.496 nan 8.290 nan 0.000 0.550 256 D N 1.046 121.392 120.400 -0.089 0.000 2.149 256 D HA 0.020 4.658 4.640 -0.004 0.000 0.201 256 D C 2.824 178.846 176.300 -0.464 0.000 0.972 256 D CA 1.008 54.816 54.000 -0.321 0.000 0.835 256 D CB -0.408 40.337 40.800 -0.092 0.000 0.966 256 D HN 0.306 nan 8.370 nan 0.000 0.476 257 A N 1.430 124.120 122.820 -0.217 0.000 1.883 257 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 257 A C 2.275 179.758 177.584 -0.170 0.000 1.186 257 A CA 1.063 52.999 52.037 -0.168 0.000 0.624 257 A CB -0.930 18.015 19.000 -0.092 0.000 0.822 257 A HN 0.251 nan 8.150 nan 0.000 0.444 258 L N -0.641 120.503 121.223 -0.131 0.000 1.961 258 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 258 L C 2.623 179.439 176.870 -0.089 0.000 1.072 258 L CA 1.886 56.683 54.840 -0.073 0.000 0.749 258 L CB -0.955 41.080 42.059 -0.039 0.000 0.889 258 L HN 0.421 nan 8.230 nan 0.000 0.432 259 G N -0.794 107.896 108.800 -0.184 0.000 2.681 259 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.220 259 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.220 259 G C 1.419 176.178 174.900 -0.235 0.000 1.210 259 G CA 0.969 45.958 45.100 -0.185 0.000 0.783 259 G HN 0.607 nan 8.290 nan 0.000 0.609 260 G N -0.356 108.051 108.800 -0.655 0.000 2.418 260 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.217 260 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.217 260 G C 1.887 176.770 174.900 -0.027 0.000 1.158 260 G CA 1.852 46.794 45.100 -0.262 0.000 0.771 260 G HN 0.435 nan 8.290 nan 0.000 0.545 261 T N 0.747 115.252 114.554 -0.081 0.000 2.746 261 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 261 T C 1.929 176.605 174.700 -0.042 0.000 1.039 261 T CA 1.121 63.181 62.100 -0.067 0.000 1.142 261 T CB -0.294 68.549 68.868 -0.042 0.000 0.866 261 T HN 0.243 nan 8.240 nan 0.000 0.444 262 F N 1.875 121.767 119.950 -0.096 0.000 2.069 262 F HA -0.054 4.471 4.527 -0.005 0.000 0.298 262 F C 1.951 177.691 175.800 -0.100 0.000 1.113 262 F CA 1.192 59.148 58.000 -0.072 0.000 1.214 262 F CB -0.521 38.458 39.000 -0.035 0.000 0.978 262 F HN 0.033 nan 8.300 nan 0.000 0.474 263 L N -0.865 120.340 121.223 -0.030 0.000 2.042 263 L HA -0.256 4.082 4.340 -0.004 0.000 0.210 263 L C 2.741 179.654 176.870 0.071 0.000 1.076 263 L CA 1.646 56.419 54.840 -0.111 0.000 0.749 263 L CB -1.149 40.960 42.059 0.084 0.000 0.893 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 S N -0.131 115.486 115.700 -0.138 0.000 2.368 264 S HA -0.095 4.372 4.470 -0.004 0.000 0.225 264 S C 1.963 176.281 174.600 -0.470 0.000 1.030 264 S CA 1.076 58.862 58.200 -0.691 0.000 0.999 264 S CB -0.139 62.485 63.200 -0.961 0.000 0.844 264 S HN 0.266 nan 8.310 nan 0.000 0.459 265 L N -0.182 120.740 121.223 -0.503 0.000 2.109 265 L HA -0.048 4.289 4.340 -0.004 0.000 0.207 265 L C 2.267 178.821 176.870 -0.526 0.000 1.086 265 L CA 1.475 55.872 54.840 -0.738 0.000 0.760 265 L CB -0.737 40.762 42.059 -0.933 0.000 0.910 265 L HN 0.407 nan 8.230 nan 0.000 0.437 266 Y N 0.528 120.478 120.300 -0.583 0.000 2.069 266 Y HA -0.375 4.172 4.550 -0.005 0.000 0.278 266 Y C 2.248 177.896 175.900 -0.419 0.000 1.175 266 Y CA 1.921 59.700 58.100 -0.534 0.000 1.134 266 Y CB -0.629 37.439 38.460 -0.654 0.000 0.965 266 Y HN 0.078 nan 8.280 nan 0.000 0.498 267 Y N -0.126 120.166 120.300 -0.014 0.000 2.616 267 Y HA -0.037 4.510 4.550 -0.004 0.000 0.296 267 Y C 1.762 177.566 175.900 -0.161 0.000 1.154 267 Y CA 0.572 58.656 58.100 -0.027 0.000 1.325 267 Y CB 0.016 38.545 38.460 0.115 0.000 1.007 267 Y HN -0.022 nan 8.280 nan 0.000 0.542 268 K N -0.276 120.028 120.400 -0.160 0.000 2.404 268 K HA 0.212 4.529 4.320 -0.004 0.000 0.194 268 K C 1.326 177.886 176.600 -0.067 0.000 1.023 268 K CA 0.689 56.881 56.287 -0.159 0.000 1.094 268 K CB 0.121 32.422 32.500 -0.332 0.000 0.841 268 K HN 0.358 nan 8.250 nan 0.000 0.523 269 G N 1.376 110.084 108.800 -0.153 0.000 2.136 269 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.242 269 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.242 269 G C 0.122 174.992 174.900 -0.049 0.000 0.989 269 G CA -0.357 44.653 45.100 -0.149 0.000 0.682 269 G HN 0.300 nan 8.290 nan 0.000 0.522 270 F N 0.671 120.418 119.950 -0.339 0.000 2.563 270 F HA 0.362 4.886 4.527 -0.004 0.000 0.363 270 F C 1.230 176.844 175.800 -0.311 0.000 1.123 270 F CA -0.458 57.347 58.000 -0.324 0.000 1.307 270 F CB 0.565 39.338 39.000 -0.379 0.000 1.115 270 F HN 0.135 nan 8.300 nan 0.000 0.592 271 E N 2.132 122.238 120.200 -0.157 0.000 2.418 271 E HA -0.053 4.294 4.350 -0.004 0.000 0.261 271 E C 0.700 177.213 176.600 -0.145 0.000 1.070 271 E CA -0.102 56.205 56.400 -0.156 0.000 0.931 271 E CB 0.823 30.425 29.700 -0.163 0.000 0.954 271 E HN 0.534 nan 8.360 nan 0.000 0.439 272 M N 2.723 122.200 119.600 -0.204 0.000 2.108 272 M HA -0.179 4.298 4.480 -0.004 0.000 0.261 272 M C 1.428 177.701 176.300 -0.045 0.000 1.066 272 M CA 1.722 56.890 55.300 -0.220 0.000 1.107 272 M CB -0.291 31.832 32.600 -0.794 0.000 1.356 272 M HN 0.623 nan 8.290 nan 0.000 0.406 273 E N 0.160 120.245 120.200 -0.192 0.000 2.072 273 E HA -0.230 4.117 4.350 -0.004 0.000 0.190 273 E C 1.790 178.346 176.600 -0.073 0.000 0.982 273 E CA 1.681 57.845 56.400 -0.394 0.000 0.803 273 E CB -0.856 28.162 29.700 -1.136 0.000 0.755 273 E HN 0.703 nan 8.360 nan 0.000 0.453 274 K N 1.295 121.661 120.400 -0.057 0.000 2.366 274 K HA 0.208 4.525 4.320 -0.004 0.000 0.198 274 K C 2.128 178.849 176.600 0.202 0.000 1.044 274 K CA 0.952 57.283 56.287 0.074 0.000 0.973 274 K CB -0.024 32.422 32.500 -0.091 0.000 0.767 274 K HN 0.074 nan 8.250 nan 0.000 0.475 275 A N 1.361 124.287 122.820 0.177 0.000 1.898 275 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 275 A C 2.120 179.935 177.584 0.386 0.000 1.181 275 A CA 1.334 53.471 52.037 0.166 0.000 0.620 275 A CB -0.631 18.271 19.000 -0.163 0.000 0.819 275 A HN 0.338 nan 8.150 nan 0.000 0.442 276 L N 0.052 121.578 121.223 0.505 0.000 2.056 276 L HA -0.138 4.200 4.340 -0.004 0.000 0.207 276 L C 1.652 178.723 176.870 0.335 0.000 1.078 276 L CA 2.319 57.426 54.840 0.446 0.000 0.749 276 L CB -0.654 41.633 42.059 0.380 0.000 0.901 276 L HN 0.322 nan 8.230 nan 0.000 0.433 277 D N -1.434 119.190 120.400 0.374 0.000 2.123 277 D HA -0.230 4.407 4.640 -0.004 0.000 0.196 277 D C 2.102 178.598 176.300 0.326 0.000 0.992 277 D CA 1.526 55.729 54.000 0.339 0.000 0.833 277 D CB -0.233 40.789 40.800 0.369 0.000 0.954 277 D HN 0.353 nan 8.370 nan 0.000 0.455 278 Y N 1.069 121.461 120.300 0.154 0.000 2.242 278 Y HA -0.006 4.542 4.550 -0.005 0.000 0.291 278 Y C 2.446 178.358 175.900 0.020 0.000 1.137 278 Y CA 0.647 58.799 58.100 0.086 0.000 1.181 278 Y CB -0.772 37.765 38.460 0.128 0.000 0.989 278 Y HN -0.082 nan 8.280 nan 0.000 0.527 279 A N 0.052 123.015 122.820 0.238 0.000 1.933 279 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 279 A C 2.184 179.799 177.584 0.051 0.000 1.175 279 A CA 1.554 53.671 52.037 0.133 0.000 0.628 279 A CB -0.830 18.297 19.000 0.212 0.000 0.814 279 A HN 0.360 nan 8.150 nan 0.000 0.444 280 I N -0.042 120.572 120.570 0.074 0.000 2.286 280 I HA -0.173 3.994 4.170 -0.004 0.000 0.248 280 I C 2.451 178.551 176.117 -0.029 0.000 1.115 280 I CA 1.118 62.450 61.300 0.054 0.000 1.392 280 I CB -1.102 36.961 38.000 0.104 0.000 1.065 280 I HN 0.148 nan 8.210 nan 0.000 0.418 281 V N 1.428 121.245 119.914 -0.162 0.000 2.295 281 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 281 V C 2.862 178.693 176.094 -0.439 0.000 1.049 281 V CA 1.882 63.832 62.300 -0.583 0.000 1.024 281 V CB -1.162 30.184 31.823 -0.796 0.000 0.648 281 V HN 0.449 nan 8.190 nan 0.000 0.447 282 A N 0.962 123.638 122.820 -0.239 0.000 1.883 282 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 282 A C 2.542 180.056 177.584 -0.117 0.000 1.186 282 A CA 2.622 54.562 52.037 -0.160 0.000 0.624 282 A CB -0.904 18.035 19.000 -0.102 0.000 0.822 282 A HN 0.703 nan 8.150 nan 0.000 0.444 283 S N -1.106 114.544 115.700 -0.084 0.000 2.402 283 S HA -0.133 4.335 4.470 -0.004 0.000 0.229 283 S C 1.811 176.395 174.600 -0.027 0.000 1.021 283 S CA 1.794 59.967 58.200 -0.045 0.000 0.974 283 S CB -1.086 62.103 63.200 -0.019 0.000 0.800 283 S HN 0.505 nan 8.310 nan 0.000 0.484 284 T N 3.082 117.608 114.554 -0.048 0.000 2.737 284 T HA 0.120 4.467 4.350 -0.004 0.000 0.265 284 T C 1.715 176.400 174.700 -0.024 0.000 1.038 284 T CA 1.424 63.520 62.100 -0.007 0.000 1.144 284 T CB -0.532 68.319 68.868 -0.029 0.000 0.866 284 T HN 0.303 nan 8.240 nan 0.000 0.434 285 L N 0.904 122.067 121.223 -0.099 0.000 2.131 285 L HA -0.091 4.246 4.340 -0.004 0.000 0.210 285 L C 2.535 179.391 176.870 -0.024 0.000 1.092 285 L CA 1.009 55.817 54.840 -0.053 0.000 0.759 285 L CB -0.566 41.437 42.059 -0.092 0.000 0.903 285 L HN 0.261 nan 8.230 nan 0.000 0.435 286 N N -0.007 118.673 118.700 -0.033 0.000 2.069 286 N HA -0.189 4.548 4.740 -0.004 0.000 0.191 286 N C 1.784 177.293 175.510 -0.003 0.000 1.031 286 N CA 1.618 54.656 53.050 -0.021 0.000 0.852 286 N CB -0.069 38.402 38.487 -0.026 0.000 1.018 286 N HN 0.264 nan 8.380 nan 0.000 0.423 287 V N -1.516 118.408 119.914 0.017 0.000 3.026 287 V HA -0.088 4.029 4.120 -0.004 0.000 0.265 287 V C 1.591 177.714 176.094 0.047 0.000 1.121 287 V CA 1.253 63.577 62.300 0.040 0.000 1.142 287 V CB -0.721 31.137 31.823 0.059 0.000 0.730 287 V HN 0.311 nan 8.190 nan 0.000 0.503 288 M N 0.140 119.761 119.600 0.035 0.000 2.619 288 M HA 0.369 4.847 4.480 -0.004 0.000 0.251 288 M C 0.653 176.970 176.300 0.029 0.000 1.106 288 M CA 0.971 56.295 55.300 0.039 0.000 1.086 288 M CB 0.267 32.889 32.600 0.038 0.000 1.465 288 M HN 0.536 nan 8.290 nan 0.000 0.506 289 I N -0.332 120.243 120.570 0.008 0.000 2.894 289 I HA 0.352 4.519 4.170 -0.004 0.000 0.302 289 I C -0.856 175.225 176.117 -0.060 0.000 1.188 289 I CA -0.932 60.358 61.300 -0.017 0.000 1.014 289 I CB 2.059 40.044 38.000 -0.024 0.000 1.242 289 I HN 0.003 nan 8.210 nan 0.000 0.430 290 R N 4.137 124.591 120.500 -0.078 0.000 2.449 290 R HA 0.513 4.850 4.340 -0.004 0.000 0.296 290 R C -0.122 175.870 176.300 -0.514 0.000 1.047 290 R CA 0.565 56.562 56.100 -0.172 0.000 1.018 290 R CB 0.516 30.799 30.300 -0.028 0.000 0.962 290 R HN 0.932 nan 8.270 nan 0.000 0.428 291 G N 2.779 111.169 108.800 -0.684 0.000 3.187 291 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.682 291 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.682 291 G C -0.579 174.135 174.900 -0.311 0.000 1.266 291 G CA -0.913 43.667 45.100 -0.868 0.000 0.902 291 G HN 0.577 nan 8.290 nan 0.000 0.589 292 D N 0.636 120.925 120.400 -0.184 0.000 2.277 292 D HA 0.056 4.693 4.640 -0.004 0.000 0.208 292 D C 2.243 178.540 176.300 -0.006 0.000 0.962 292 D CA 1.370 55.341 54.000 -0.049 0.000 0.865 292 D CB 0.385 41.196 40.800 0.018 0.000 0.939 292 D HN 0.608 nan 8.370 nan 0.000 0.510 293 Q N -0.582 119.231 119.800 0.022 0.000 2.322 293 Q HA 0.037 4.374 4.340 -0.004 0.000 0.250 293 Q C 1.240 177.347 176.000 0.178 0.000 0.853 293 Q CA -0.058 55.831 55.803 0.143 0.000 0.951 293 Q CB 0.754 29.682 28.738 0.317 0.000 1.114 293 Q HN 0.210 nan 8.270 nan 0.000 0.523 294 E N 1.320 121.606 120.200 0.143 0.000 2.347 294 E HA -0.114 4.233 4.350 -0.004 0.000 0.196 294 E C 0.476 177.139 176.600 0.103 0.000 1.008 294 E CA 0.787 57.303 56.400 0.193 0.000 0.852 294 E CB -0.170 29.647 29.700 0.194 0.000 0.783 294 E HN 0.313 nan 8.360 nan 0.000 0.505 295 N N 0.961 119.691 118.700 0.049 0.000 2.599 295 N HA 0.102 4.839 4.740 -0.004 0.000 0.309 295 N C -0.650 174.861 175.510 0.002 0.000 1.743 295 N CA -0.269 52.795 53.050 0.024 0.000 0.918 295 N CB -0.426 38.069 38.487 0.014 0.000 1.339 295 N HN -0.025 nan 8.380 nan 0.000 0.493 296 L N 1.400 122.631 121.223 0.012 0.000 2.418 296 L HA 0.331 4.669 4.340 -0.004 0.000 0.274 296 L C -1.877 174.979 176.870 -0.024 0.000 1.135 296 L CA -1.337 53.495 54.840 -0.013 0.000 0.870 296 L CB 0.575 42.635 42.059 0.001 0.000 1.154 296 L HN 0.117 nan 8.230 nan 0.000 0.462 297 P HA 0.187 nan 4.420 nan 0.000 0.286 297 P C -0.355 176.918 177.300 -0.044 0.000 1.261 297 P CA -0.559 62.513 63.100 -0.047 0.000 0.821 297 P CB 1.180 32.834 31.700 -0.077 0.000 1.013 298 T N -0.960 113.574 114.554 -0.033 0.000 2.748 298 T HA 0.062 4.410 4.350 -0.004 0.000 0.304 298 T C 1.335 176.028 174.700 -0.013 0.000 1.041 298 T CA 0.180 62.262 62.100 -0.031 0.000 1.033 298 T CB -0.744 68.110 68.868 -0.022 0.000 0.995 298 T HN 0.354 nan 8.240 nan 0.000 0.536 299 T N 0.154 114.710 114.554 0.002 0.000 2.746 299 T HA -0.103 4.244 4.350 -0.004 0.000 0.267 299 T C 1.856 176.616 174.700 0.099 0.000 1.039 299 T CA 1.489 63.639 62.100 0.083 0.000 1.142 299 T CB -0.330 68.583 68.868 0.075 0.000 0.866 299 T HN 0.741 nan 8.240 nan 0.000 0.444 300 K N 0.894 121.328 120.400 0.056 0.000 2.063 300 K HA -0.195 4.122 4.320 -0.004 0.000 0.208 300 K C 1.706 178.319 176.600 0.022 0.000 1.048 300 K CA 1.749 58.063 56.287 0.045 0.000 0.928 300 K CB -0.170 32.347 32.500 0.028 0.000 0.713 300 K HN 0.178 nan 8.250 nan 0.000 0.442 301 D N 0.871 121.275 120.400 0.006 0.000 2.144 301 D HA -0.129 4.509 4.640 -0.004 0.000 0.199 301 D C 1.961 178.252 176.300 -0.015 0.000 0.984 301 D CA 1.045 55.045 54.000 -0.000 0.000 0.834 301 D CB -0.119 40.675 40.800 -0.010 0.000 0.955 301 D HN 0.317 nan 8.370 nan 0.000 0.465 302 I N 0.975 121.507 120.570 -0.064 0.000 2.226 302 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 302 I C 2.145 178.151 176.117 -0.184 0.000 1.100 302 I CA 1.145 62.336 61.300 -0.182 0.000 1.374 302 I CB -0.213 37.644 38.000 -0.239 0.000 1.057 302 I HN 0.003 nan 8.210 nan 0.000 0.413 303 E N 0.228 120.357 120.200 -0.118 0.000 2.107 303 E HA -0.137 4.210 4.350 -0.004 0.000 0.191 303 E C 2.116 178.710 176.600 -0.010 0.000 0.982 303 E CA 1.555 57.910 56.400 -0.075 0.000 0.809 303 E CB -0.053 29.671 29.700 0.040 0.000 0.756 303 E HN 0.451 nan 8.360 nan 0.000 0.459 304 T N 1.374 115.936 114.554 0.013 0.000 2.652 304 T HA -0.212 4.136 4.350 -0.004 0.000 0.267 304 T C 1.530 176.248 174.700 0.029 0.000 1.039 304 T CA 1.327 63.438 62.100 0.018 0.000 1.153 304 T CB -0.533 68.347 68.868 0.019 0.000 0.863 304 T HN 0.177 nan 8.240 nan 0.000 0.428 305 F N 1.846 121.724 119.950 -0.121 0.000 2.087 305 F HA -0.171 4.353 4.527 -0.005 0.000 0.299 305 F C 1.976 177.680 175.800 -0.160 0.000 1.100 305 F CA 1.302 59.208 58.000 -0.156 0.000 1.226 305 F CB -0.620 38.260 39.000 -0.201 0.000 0.983 305 F HN 0.071 nan 8.300 nan 0.000 0.479 306 L N -0.317 121.018 121.223 0.186 0.000 2.046 306 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 306 L C 2.726 179.594 176.870 -0.003 0.000 1.077 306 L CA 1.463 56.359 54.840 0.093 0.000 0.747 306 L CB -0.669 41.390 42.059 0.000 0.000 0.896 306 L HN 0.068 nan 8.230 nan 0.000 0.432 307 R N -0.050 120.439 120.500 -0.018 0.000 2.096 307 R HA -0.179 4.158 4.340 -0.004 0.000 0.240 307 R C 2.118 178.378 176.300 -0.066 0.000 1.139 307 R CA 1.773 57.855 56.100 -0.030 0.000 0.952 307 R CB -0.146 30.140 30.300 -0.023 0.000 0.854 307 R HN 0.460 nan 8.270 nan 0.000 0.436 308 E N -0.685 119.442 120.200 -0.121 0.000 2.340 308 E HA 0.026 4.373 4.350 -0.004 0.000 0.194 308 E C 0.852 177.322 176.600 -0.217 0.000 0.996 308 E CA 0.421 56.729 56.400 -0.154 0.000 0.869 308 E CB 0.314 29.915 29.700 -0.166 0.000 0.835 308 E HN 0.236 nan 8.360 nan 0.000 0.493 309 M N 0.000 119.406 119.600 -0.323 0.000 2.572 309 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 309 M CA 0.000 55.094 55.300 -0.344 0.000 0.988 309 M CB 0.000 32.063 32.600 -0.895 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411