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 3dq5_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 -1 P HA -0.133 nan 4.420 nan 0.000 0.220 -1 P C 1.499 178.780 177.300 -0.032 0.000 1.144 -1 P CA 0.829 63.912 63.100 -0.027 0.000 0.800 -1 P CB 0.223 31.910 31.700 -0.023 0.000 0.772 0 M N -0.350 119.228 119.600 -0.037 0.000 2.074 0 M HA -0.088 4.391 4.480 -0.002 0.000 0.258 0 M C 1.960 178.229 176.300 -0.052 0.000 1.083 0 M CA 1.757 57.030 55.300 -0.044 0.000 1.128 0 M CB -1.278 31.294 32.600 -0.047 0.000 1.301 0 M HN -0.316 nan 8.290 nan 0.000 0.417 1 V N 0.203 120.080 119.914 -0.063 0.000 2.428 1 V HA -0.331 3.787 4.120 -0.002 0.000 0.255 1 V C 2.636 178.702 176.094 -0.046 0.000 1.080 1 V CA 2.211 64.469 62.300 -0.070 0.000 1.083 1 V CB -1.357 30.419 31.823 -0.079 0.000 0.665 1 V HN 0.768 nan 8.190 nan 0.000 0.461 2 S N -1.317 114.361 115.700 -0.036 0.000 2.368 2 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 2 S C 2.027 176.613 174.600 -0.023 0.000 1.029 2 S CA 2.041 60.225 58.200 -0.027 0.000 0.988 2 S CB -0.095 63.088 63.200 -0.027 0.000 0.838 2 S HN 0.678 nan 8.310 nan 0.000 0.462 3 K N -0.071 120.313 120.400 -0.028 0.000 1.992 3 K HA 0.042 4.360 4.320 -0.002 0.000 0.210 3 K C 2.269 178.858 176.600 -0.018 0.000 1.036 3 K CA 1.194 57.462 56.287 -0.032 0.000 0.946 3 K CB -1.013 31.466 32.500 -0.035 0.000 0.742 3 K HN 0.368 nan 8.250 nan 0.000 0.442 4 G N 1.311 110.116 108.800 0.007 0.000 2.440 4 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.218 4 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.218 4 G C 1.399 176.414 174.900 0.191 0.000 1.154 4 G CA 0.880 46.032 45.100 0.085 0.000 0.767 4 G HN 0.532 nan 8.290 nan 0.000 0.552 5 E N 0.598 120.861 120.200 0.104 0.000 2.058 5 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 5 E C 2.227 178.910 176.600 0.139 0.000 0.997 5 E CA 1.268 57.743 56.400 0.126 0.000 0.801 5 E CB -0.260 29.452 29.700 0.021 0.000 0.746 5 E HN 0.593 nan 8.360 nan 0.000 0.450 6 E N 0.017 120.243 120.200 0.043 0.000 2.331 6 E HA -0.145 4.203 4.350 -0.002 0.000 0.199 6 E C 2.102 178.659 176.600 -0.070 0.000 1.008 6 E CA 0.374 56.769 56.400 -0.008 0.000 0.843 6 E CB -0.018 29.657 29.700 -0.042 0.000 0.761 6 E HN 0.343 nan 8.360 nan 0.000 0.507 7 L N -0.664 120.479 121.223 -0.134 0.000 2.376 7 L HA -0.080 4.259 4.340 -0.002 0.000 0.219 7 L C 1.012 177.560 176.870 -0.537 0.000 1.133 7 L CA 0.605 55.173 54.840 -0.453 0.000 0.816 7 L CB 0.033 41.661 42.059 -0.718 0.000 0.933 7 L HN 0.131 nan 8.230 nan 0.000 0.449 8 F N -1.512 118.461 119.950 0.038 0.000 2.683 8 F HA 0.053 4.579 4.527 -0.001 0.000 0.306 8 F C 2.162 178.020 175.800 0.097 0.000 1.102 8 F CA 0.101 58.157 58.000 0.093 0.000 1.244 8 F CB -0.036 38.982 39.000 0.030 0.000 1.029 8 F HN -0.015 nan 8.300 nan 0.000 0.545 9 T N -2.819 111.822 114.554 0.145 0.000 3.023 9 T HA 0.250 4.599 4.350 -0.002 0.000 0.266 9 T C 1.259 176.032 174.700 0.120 0.000 1.093 9 T CA 0.818 62.984 62.100 0.111 0.000 1.129 9 T CB -0.144 68.757 68.868 0.054 0.000 0.899 9 T HN 0.196 nan 8.240 nan 0.000 0.491 10 G N 0.515 109.393 108.800 0.130 0.000 3.217 10 G HA2 0.565 4.524 3.960 -0.002 0.000 0.213 10 G HA3 0.565 4.524 3.960 -0.002 0.000 0.213 10 G C -1.164 173.845 174.900 0.182 0.000 1.294 10 G CA -0.712 44.472 45.100 0.139 0.000 0.987 10 G HN 0.209 nan 8.290 nan 0.000 0.584 11 V N 0.439 120.439 119.914 0.143 0.000 2.488 11 V HA 0.388 4.507 4.120 -0.002 0.000 0.277 11 V C -0.170 176.001 176.094 0.129 0.000 1.046 11 V CA -0.306 62.071 62.300 0.129 0.000 0.986 11 V CB 1.030 32.895 31.823 0.071 0.000 0.989 11 V HN 0.350 nan 8.190 nan 0.000 0.475 12 V N 8.230 128.255 119.914 0.184 0.000 2.409 12 V HA 0.386 4.504 4.120 -0.002 0.000 0.291 12 V C -2.148 174.020 176.094 0.123 0.000 1.020 12 V CA -1.910 60.526 62.300 0.227 0.000 0.848 12 V CB 1.971 34.068 31.823 0.456 0.000 0.990 12 V HN 0.735 nan 8.190 nan 0.000 0.430 13 P HA 0.337 nan 4.420 nan 0.000 0.269 13 P C -0.774 176.538 177.300 0.020 0.000 1.215 13 P CA 0.096 63.205 63.100 0.015 0.000 0.780 13 P CB 0.973 32.682 31.700 0.015 0.000 0.898 14 I N 1.658 122.201 120.570 -0.044 0.000 2.608 14 I HA 0.410 4.579 4.170 -0.002 0.000 0.295 14 I C -0.430 175.653 176.117 -0.057 0.000 1.049 14 I CA -1.048 60.229 61.300 -0.038 0.000 1.063 14 I CB 2.026 39.977 38.000 -0.082 0.000 1.248 14 I HN 0.120 nan 8.210 nan 0.000 0.424 15 L N 6.398 127.605 121.223 -0.027 0.000 2.385 15 L HA 0.695 5.034 4.340 -0.002 0.000 0.273 15 L C -0.991 175.890 176.870 0.019 0.000 0.990 15 L CA -0.503 54.323 54.840 -0.023 0.000 0.821 15 L CB 1.969 44.024 42.059 -0.007 0.000 1.279 15 L HN 0.295 nan 8.230 nan 0.000 0.412 16 V N 3.827 123.761 119.914 0.032 0.000 2.656 16 V HA 0.678 4.797 4.120 -0.002 0.000 0.307 16 V C -0.884 175.298 176.094 0.146 0.000 1.051 16 V CA -0.697 61.687 62.300 0.141 0.000 0.893 16 V CB 1.990 33.977 31.823 0.273 0.000 0.999 16 V HN 0.678 nan 8.190 nan 0.000 0.426 17 E N 4.149 124.449 120.200 0.168 0.000 2.256 17 E HA 0.596 4.944 4.350 -0.002 0.000 0.268 17 E C -1.349 175.364 176.600 0.187 0.000 0.877 17 E CA -0.513 55.979 56.400 0.153 0.000 0.757 17 E CB 3.222 32.978 29.700 0.094 0.000 1.183 17 E HN 0.605 nan 8.360 nan 0.000 0.418 18 L N 2.196 123.547 121.223 0.214 0.000 2.409 18 L HA 0.479 4.817 4.340 -0.002 0.000 0.272 18 L C -1.411 175.496 176.870 0.062 0.000 0.980 18 L CA -0.580 54.371 54.840 0.186 0.000 0.826 18 L CB 1.647 43.922 42.059 0.360 0.000 1.268 18 L HN 0.226 nan 8.230 nan 0.000 0.407 19 D N 3.813 124.184 120.400 -0.048 0.000 2.344 19 D HA 0.619 5.258 4.640 -0.002 0.000 0.239 19 D C -0.310 175.773 176.300 -0.362 0.000 1.064 19 D CA 0.042 53.938 54.000 -0.173 0.000 0.829 19 D CB 2.176 42.910 40.800 -0.111 0.000 1.129 19 D HN 0.710 nan 8.370 nan 0.000 0.506 20 G N 0.920 109.269 108.800 -0.753 0.000 2.495 20 G HA2 0.458 4.417 3.960 -0.002 0.000 0.318 20 G HA3 0.458 4.417 3.960 -0.002 0.000 0.318 20 G C -1.249 173.077 174.900 -0.956 0.000 1.257 20 G CA -0.504 43.851 45.100 -1.241 0.000 0.962 20 G HN 0.264 nan 8.290 nan 0.000 0.483 21 D N 1.557 121.669 120.400 -0.480 0.000 2.386 21 D HA 0.330 4.969 4.640 -0.002 0.000 0.247 21 D C -1.089 175.212 176.300 0.002 0.000 1.336 21 D CA -0.245 53.657 54.000 -0.163 0.000 0.976 21 D CB 1.782 42.516 40.800 -0.110 0.000 1.257 21 D HN 0.130 nan 8.370 nan 0.000 0.570 22 V N 4.508 124.519 119.914 0.160 0.000 2.334 22 V HA 0.278 4.396 4.120 -0.002 0.000 0.281 22 V C 0.354 176.598 176.094 0.250 0.000 1.016 22 V CA -0.774 61.645 62.300 0.199 0.000 0.832 22 V CB 1.030 32.914 31.823 0.103 0.000 0.999 22 V HN 0.610 nan 8.190 nan 0.000 0.439 23 N N 4.114 122.960 118.700 0.244 0.000 2.708 23 N HA -0.218 4.520 4.740 -0.002 0.000 0.249 23 N C 1.199 176.732 175.510 0.039 0.000 1.097 23 N CA 1.765 54.934 53.050 0.199 0.000 0.710 23 N CB -1.098 37.569 38.487 0.299 0.000 1.032 23 N HN 1.441 nan 8.380 nan 0.000 0.551 24 G N -1.692 107.113 108.800 0.007 0.000 2.179 24 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.260 24 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.260 24 G C -0.280 174.519 174.900 -0.167 0.000 0.977 24 G CA 0.401 45.445 45.100 -0.093 0.000 0.641 24 G HN 0.699 nan 8.290 nan 0.000 0.533 25 H N 1.632 120.739 119.070 0.062 0.000 2.911 25 H HA 0.266 4.820 4.556 -0.002 0.000 0.273 25 H C 0.680 176.102 175.328 0.156 0.000 1.157 25 H CA 0.114 56.216 56.048 0.090 0.000 1.402 25 H CB 0.420 30.225 29.762 0.071 0.000 1.463 25 H HN 0.372 nan 8.280 nan 0.000 0.475 26 K N 3.568 124.067 120.400 0.165 0.000 2.237 26 K HA 0.364 4.682 4.320 -0.002 0.000 0.270 26 K C -0.276 176.444 176.600 0.201 0.000 1.015 26 K CA -0.162 56.167 56.287 0.072 0.000 0.949 26 K CB 0.926 33.425 32.500 -0.001 0.000 0.976 26 K HN 0.409 nan 8.250 nan 0.000 0.472 27 F N -2.791 117.152 119.950 -0.011 0.000 2.744 27 F HA 0.452 4.977 4.527 -0.002 0.000 0.311 27 F C -1.257 174.546 175.800 0.006 0.000 1.144 27 F CA -1.031 56.963 58.000 -0.010 0.000 0.938 27 F CB 1.275 40.247 39.000 -0.047 0.000 1.292 27 F HN 0.238 nan 8.300 nan 0.000 0.444 28 S N 1.063 116.892 115.700 0.215 0.000 2.547 28 S HA 0.835 5.303 4.470 -0.002 0.000 0.281 28 S C -1.435 173.324 174.600 0.266 0.000 1.118 28 S CA -0.741 57.545 58.200 0.144 0.000 0.947 28 S CB 2.113 65.364 63.200 0.085 0.000 1.053 28 S HN 0.652 nan 8.310 nan 0.000 0.482 29 V N 2.171 122.260 119.914 0.291 0.000 2.656 29 V HA 0.619 4.738 4.120 -0.002 0.000 0.307 29 V C -0.343 175.908 176.094 0.261 0.000 1.051 29 V CA -0.656 61.854 62.300 0.349 0.000 0.893 29 V CB 2.181 34.312 31.823 0.514 0.000 0.999 29 V HN 0.833 nan 8.190 nan 0.000 0.426 30 S N 1.909 117.735 115.700 0.211 0.000 2.501 30 S HA 0.885 5.354 4.470 -0.002 0.000 0.301 30 S C 0.196 174.836 174.600 0.066 0.000 1.096 30 S CA -0.378 57.896 58.200 0.124 0.000 1.063 30 S CB 1.837 65.081 63.200 0.072 0.000 1.042 30 S HN 1.169 nan 8.310 nan 0.000 0.494 31 G N 1.194 109.970 108.800 -0.041 0.000 2.642 31 G HA2 0.719 4.677 3.960 -0.002 0.000 0.293 31 G HA3 0.719 4.677 3.960 -0.002 0.000 0.293 31 G C -1.720 172.991 174.900 -0.315 0.000 1.341 31 G CA -0.673 44.203 45.100 -0.372 0.000 0.916 31 G HN 0.578 nan 8.290 nan 0.000 0.474 32 E N -1.042 118.923 120.200 -0.392 0.000 2.366 32 E HA 0.672 5.021 4.350 -0.002 0.000 0.278 32 E C -0.130 176.294 176.600 -0.293 0.000 0.923 32 E CA -0.635 55.612 56.400 -0.255 0.000 0.761 32 E CB 2.742 32.338 29.700 -0.174 0.000 1.231 32 E HN 1.030 nan 8.360 nan 0.000 0.443 33 G N 1.253 109.922 108.800 -0.219 0.000 2.399 33 G HA2 0.310 4.269 3.960 -0.002 0.000 0.256 33 G HA3 0.310 4.269 3.960 -0.002 0.000 0.256 33 G C -1.704 173.084 174.900 -0.185 0.000 1.236 33 G CA -0.552 44.417 45.100 -0.217 0.000 0.914 33 G HN 0.584 nan 8.290 nan 0.000 0.482 34 E N -1.171 118.897 120.200 -0.221 0.000 2.392 34 E HA 0.614 4.963 4.350 -0.002 0.000 0.279 34 E C -0.533 175.839 176.600 -0.380 0.000 0.964 34 E CA -0.805 55.459 56.400 -0.227 0.000 0.777 34 E CB 1.817 31.437 29.700 -0.133 0.000 1.249 34 E HN 1.269 nan 8.360 nan 0.000 0.449 35 G N 0.400 108.875 108.800 -0.543 0.000 2.519 35 G HA2 0.500 4.459 3.960 -0.002 0.000 0.307 35 G HA3 0.500 4.459 3.960 -0.002 0.000 0.307 35 G C -1.486 173.310 174.900 -0.172 0.000 1.266 35 G CA -0.482 44.116 45.100 -0.837 0.000 0.970 35 G HN 0.454 nan 8.290 nan 0.000 0.481 36 D N 0.663 121.087 120.400 0.040 0.000 2.429 36 D HA 0.418 5.057 4.640 -0.002 0.000 0.255 36 D C 1.168 177.667 176.300 0.331 0.000 1.257 36 D CA -0.043 54.115 54.000 0.263 0.000 0.890 36 D CB 1.064 42.010 40.800 0.242 0.000 1.267 36 D HN 0.388 nan 8.370 nan 0.000 0.521 37 A N 1.749 124.848 122.820 0.465 0.000 2.076 37 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 37 A C 1.978 179.636 177.584 0.125 0.000 1.160 37 A CA 1.657 53.892 52.037 0.330 0.000 0.653 37 A CB -0.367 18.806 19.000 0.289 0.000 0.801 37 A HN 0.507 nan 8.150 nan 0.000 0.455 38 T N -1.100 113.473 114.554 0.032 0.000 2.759 38 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 38 T C 1.131 175.511 174.700 -0.534 0.000 1.042 38 T CA 1.870 63.786 62.100 -0.306 0.000 1.140 38 T CB -0.410 68.131 68.868 -0.545 0.000 0.864 38 T HN 0.695 nan 8.240 nan 0.000 0.455 39 Y N 0.061 120.439 120.300 0.130 0.000 2.458 39 Y HA 0.452 4.999 4.550 -0.005 0.000 0.256 39 Y C 1.767 177.775 175.900 0.180 0.000 1.159 39 Y CA -0.482 57.705 58.100 0.145 0.000 1.261 39 Y CB -0.119 38.438 38.460 0.162 0.000 1.119 39 Y HN 0.254 nan 8.280 nan 0.000 0.524 40 G N 1.193 110.110 108.800 0.195 0.000 2.160 40 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.251 40 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.251 40 G C 0.116 175.070 174.900 0.089 0.000 1.008 40 G CA 0.308 45.489 45.100 0.135 0.000 0.724 40 G HN 0.375 nan 8.290 nan 0.000 0.514 41 K N -0.197 120.246 120.400 0.073 0.000 2.235 41 K HA 0.726 5.045 4.320 -0.002 0.000 0.266 41 K C -0.496 175.937 176.600 -0.278 0.000 0.980 41 K CA -0.917 55.245 56.287 -0.209 0.000 0.849 41 K CB 0.589 33.058 32.500 -0.050 0.000 1.098 41 K HN 0.062 nan 8.250 nan 0.000 0.445 42 L N 2.641 123.627 121.223 -0.396 0.000 2.381 42 L HA 0.472 4.811 4.340 -0.002 0.000 0.268 42 L C -0.706 175.983 176.870 -0.301 0.000 0.997 42 L CA -0.429 54.206 54.840 -0.342 0.000 0.818 42 L CB 2.441 44.349 42.059 -0.251 0.000 1.310 42 L HN 0.601 nan 8.230 nan 0.000 0.416 43 T N 3.740 118.137 114.554 -0.261 0.000 2.890 43 T HA 0.760 5.109 4.350 -0.002 0.000 0.295 43 T C -0.745 173.819 174.700 -0.225 0.000 0.993 43 T CA -0.329 61.646 62.100 -0.208 0.000 0.979 43 T CB 0.688 69.449 68.868 -0.179 0.000 0.967 43 T HN 0.274 nan 8.240 nan 0.000 0.441 44 L N 2.634 123.720 121.223 -0.228 0.000 2.409 44 L HA 0.658 4.997 4.340 -0.002 0.000 0.262 44 L C -0.490 176.101 176.870 -0.465 0.000 0.992 44 L CA -0.974 53.623 54.840 -0.405 0.000 0.817 44 L CB 2.721 44.482 42.059 -0.498 0.000 1.350 44 L HN 0.372 nan 8.230 nan 0.000 0.411 45 K N 2.065 122.110 120.400 -0.591 0.000 2.397 45 K HA 0.641 4.959 4.320 -0.002 0.000 0.253 45 K C -1.806 174.421 176.600 -0.622 0.000 0.932 45 K CA -0.413 55.608 56.287 -0.442 0.000 0.795 45 K CB 1.379 33.737 32.500 -0.235 0.000 1.159 45 K HN 0.294 nan 8.250 nan 0.000 0.424 46 F N 4.105 123.916 119.950 -0.231 0.000 2.508 46 F HA 0.548 5.073 4.527 -0.003 0.000 0.325 46 F C -0.059 175.663 175.800 -0.129 0.000 1.090 46 F CA -0.849 57.000 58.000 -0.251 0.000 0.945 46 F CB 1.544 40.288 39.000 -0.427 0.000 1.156 46 F HN 0.239 nan 8.300 nan 0.000 0.463 47 I N 2.080 122.788 120.570 0.231 0.000 2.499 47 I HA 0.222 4.390 4.170 -0.002 0.000 0.288 47 I C -0.963 175.402 176.117 0.413 0.000 1.048 47 I CA -0.647 60.817 61.300 0.272 0.000 1.062 47 I CB 1.863 39.936 38.000 0.123 0.000 1.238 47 I HN 0.578 nan 8.210 nan 0.000 0.426 48 C N 5.163 124.784 119.300 0.535 0.000 2.619 48 C HA 0.176 4.634 4.460 -0.002 0.000 0.389 48 C C 1.820 176.955 174.990 0.242 0.000 1.314 48 C CA 0.110 59.356 59.018 0.381 0.000 1.678 48 C CB -0.844 27.076 27.740 0.300 0.000 2.398 48 C HN 0.950 nan 8.230 nan 0.000 0.582 49 T N 0.437 115.110 114.554 0.198 0.000 3.107 49 T HA -0.010 4.339 4.350 -0.002 0.000 0.249 49 T C 1.098 175.866 174.700 0.113 0.000 1.096 49 T CA 0.884 63.065 62.100 0.135 0.000 1.012 49 T CB -0.310 68.624 68.868 0.110 0.000 0.977 49 T HN 0.818 nan 8.240 nan 0.000 0.527 50 T N -1.806 112.827 114.554 0.132 0.000 3.145 50 T HA 0.621 4.969 4.350 -0.002 0.000 0.255 50 T C 1.257 176.015 174.700 0.097 0.000 1.039 50 T CA 0.095 62.260 62.100 0.109 0.000 0.928 50 T CB -0.031 68.913 68.868 0.126 0.000 1.029 50 T HN 0.856 nan 8.240 nan 0.000 0.554 51 G N 1.523 110.382 108.800 0.099 0.000 2.545 51 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.211 51 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.211 51 G C -1.021 173.926 174.900 0.078 0.000 1.167 51 G CA -0.685 44.462 45.100 0.079 0.000 1.151 51 G HN 0.529 nan 8.290 nan 0.000 0.581 52 K N 0.345 120.767 120.400 0.037 0.000 2.276 52 K HA 0.518 4.837 4.320 -0.002 0.000 0.283 52 K C -0.121 176.436 176.600 -0.072 0.000 1.044 52 K CA -0.667 55.618 56.287 -0.003 0.000 0.944 52 K CB 0.999 33.472 32.500 -0.044 0.000 1.012 52 K HN 0.497 nan 8.250 nan 0.000 0.472 53 L N 7.770 128.900 121.223 -0.155 0.000 2.418 53 L HA 0.152 4.490 4.340 -0.002 0.000 0.274 53 L C -1.811 174.824 176.870 -0.393 0.000 1.135 53 L CA -1.139 53.428 54.840 -0.454 0.000 0.870 53 L CB 0.863 42.408 42.059 -0.856 0.000 1.154 53 L HN 0.586 nan 8.230 nan 0.000 0.462 54 P HA 0.018 nan 4.420 nan 0.000 0.249 54 P C -0.370 176.625 177.300 -0.508 0.000 1.229 54 P CA 0.397 63.298 63.100 -0.332 0.000 0.788 54 P CB -0.011 31.503 31.700 -0.310 0.000 1.072 55 V N -4.988 114.500 119.914 -0.710 0.000 3.074 55 V HA 0.741 4.859 4.120 -0.002 0.000 0.314 55 V C -3.151 172.526 176.094 -0.694 0.000 1.117 55 V CA -3.364 58.469 62.300 -0.778 0.000 1.014 55 V CB 1.503 32.937 31.823 -0.649 0.000 1.057 55 V HN -0.350 nan 8.190 nan 0.000 0.438 56 P HA 0.217 nan 4.420 nan 0.000 0.271 56 P C -0.058 177.146 177.300 -0.161 0.000 1.220 56 P CA 0.182 63.122 63.100 -0.267 0.000 0.768 56 P CB 0.400 31.975 31.700 -0.209 0.000 0.848 57 W N 4.644 125.974 121.300 0.050 0.000 2.290 57 W HA -0.194 4.463 4.660 -0.004 0.000 0.318 57 W C -0.632 175.950 176.519 0.106 0.000 1.248 57 W CA 1.672 59.096 57.345 0.132 0.000 1.263 57 W CB -2.552 27.090 29.460 0.303 0.000 1.147 57 W HN 0.538 nan 8.180 nan 0.000 0.494 58 P HA -0.199 nan 4.420 nan 0.000 0.217 58 P C 1.542 178.992 177.300 0.251 0.000 1.148 58 P CA 2.875 66.159 63.100 0.308 0.000 0.828 58 P CB -0.575 31.246 31.700 0.202 0.000 0.783 59 T N -3.999 110.566 114.554 0.019 0.000 3.072 59 T HA 0.011 4.359 4.350 -0.002 0.000 0.266 59 T C 1.501 176.382 174.700 0.302 0.000 1.127 59 T CA 0.713 62.890 62.100 0.129 0.000 1.107 59 T CB -0.889 67.986 68.868 0.012 0.000 0.910 59 T HN 0.082 nan 8.240 nan 0.000 0.513 60 L N 0.230 121.506 121.223 0.089 0.000 2.554 60 L HA 0.236 4.574 4.340 -0.002 0.000 0.225 60 L C 2.470 179.169 176.870 -0.284 0.000 1.104 60 L CA -0.093 54.591 54.840 -0.259 0.000 0.866 60 L CB -0.098 41.580 42.059 -0.635 0.000 1.047 60 L HN 0.113 nan 8.230 nan 0.000 0.468 61 V N 0.606 120.555 119.914 0.059 0.000 2.282 61 V HA -0.331 3.787 4.120 -0.002 0.000 0.249 61 V C 2.763 178.875 176.094 0.030 0.000 1.057 61 V CA 2.747 65.072 62.300 0.041 0.000 1.032 61 V CB -0.919 30.801 31.823 -0.172 0.000 0.645 61 V HN 0.673 nan 8.190 nan 0.000 0.447 62 T N -3.390 111.234 114.554 0.118 0.000 2.867 62 T HA -0.182 4.166 4.350 -0.002 0.000 0.268 62 T C 1.747 176.521 174.700 0.123 0.000 1.057 62 T CA 1.867 64.045 62.100 0.130 0.000 1.136 62 T CB -0.578 68.479 68.868 0.315 0.000 0.874 62 T HN 0.462 nan 8.240 nan 0.000 0.466 63 T N 1.376 115.950 114.554 0.032 0.000 2.812 63 T HA 0.208 4.557 4.350 -0.002 0.000 0.264 63 T C 0.515 175.237 174.700 0.037 0.000 1.042 63 T CA 0.422 62.505 62.100 -0.029 0.000 1.140 63 T CB -0.396 68.358 68.868 -0.189 0.000 0.870 63 T HN 0.275 nan 8.240 nan 0.000 0.445 69 M N -0.759 118.834 119.600 -0.011 0.000 2.549 69 M HA -0.117 4.362 4.480 -0.002 0.000 0.260 69 M C 2.258 178.273 176.300 -0.475 0.000 1.076 69 M CA 1.342 56.386 55.300 -0.427 0.000 1.090 69 M CB -0.414 31.500 32.600 -1.143 0.000 1.418 69 M HN 0.814 nan 8.290 nan 0.000 0.486 70 C N -0.871 118.304 119.300 -0.208 0.000 2.409 70 C HA -0.098 4.361 4.460 -0.002 0.000 0.288 70 C C 1.865 176.402 174.990 -0.755 0.000 1.395 70 C CA 0.028 58.786 59.018 -0.433 0.000 1.792 70 C CB -1.963 25.462 27.740 -0.525 0.000 1.847 70 C HN 0.395 nan 8.230 nan 0.000 0.534 71 F N 1.832 121.670 119.950 -0.187 0.000 2.732 71 F HA 0.479 5.004 4.527 -0.004 0.000 0.303 71 F C 1.764 177.514 175.800 -0.083 0.000 1.110 71 F CA -0.085 57.853 58.000 -0.102 0.000 1.355 71 F CB -0.704 38.293 39.000 -0.004 0.000 1.081 71 F HN 0.194 nan 8.300 nan 0.000 0.565 72 A N 1.263 124.097 122.820 0.024 0.000 2.531 72 A HA 0.077 4.395 4.320 -0.002 0.000 0.236 72 A C 0.812 178.448 177.584 0.086 0.000 1.062 72 A CA -0.302 51.729 52.037 -0.010 0.000 0.760 72 A CB -0.023 18.974 19.000 -0.005 0.000 0.995 72 A HN 0.402 nan 8.150 nan 0.000 0.501 73 R N 2.271 122.774 120.500 0.005 0.000 2.242 73 R HA 0.258 4.597 4.340 -0.002 0.000 0.334 73 R C -1.533 174.750 176.300 -0.027 0.000 1.071 73 R CA -0.041 56.073 56.100 0.024 0.000 0.922 73 R CB -0.011 30.286 30.300 -0.005 0.000 1.023 73 R HN 0.664 nan 8.270 nan 0.000 0.458 74 Y N 6.257 126.512 120.300 -0.076 0.000 2.327 74 Y HA 0.270 4.822 4.550 0.003 0.000 0.336 74 Y C -1.629 174.198 175.900 -0.122 0.000 1.035 74 Y CA -2.252 55.785 58.100 -0.104 0.000 1.165 74 Y CB 0.995 39.392 38.460 -0.105 0.000 1.181 74 Y HN 0.605 nan 8.280 nan 0.000 0.494 75 P HA -0.068 nan 4.420 nan 0.000 0.269 75 P C 0.452 177.715 177.300 -0.061 0.000 1.217 75 P CA 0.183 63.243 63.100 -0.065 0.000 0.783 75 P CB 0.830 32.460 31.700 -0.117 0.000 0.898 76 D N 0.423 120.833 120.400 0.017 0.000 2.123 76 D HA -0.260 4.379 4.640 -0.002 0.000 0.196 76 D C 1.589 177.896 176.300 0.012 0.000 0.992 76 D CA 1.223 55.234 54.000 0.019 0.000 0.833 76 D CB -0.221 40.608 40.800 0.048 0.000 0.954 76 D HN 0.557 nan 8.370 nan 0.000 0.455 77 H N -0.481 118.595 119.070 0.011 0.000 2.518 77 H HA -0.045 4.508 4.556 -0.004 0.000 0.289 77 H C 1.313 176.658 175.328 0.027 0.000 1.051 77 H CA 0.754 56.810 56.048 0.013 0.000 1.280 77 H CB -0.385 29.387 29.762 0.017 0.000 1.380 77 H HN 0.341 nan 8.280 nan 0.000 0.566 78 M N 0.388 119.776 119.600 -0.353 0.000 2.356 78 M HA 0.112 4.591 4.480 -0.002 0.000 0.262 78 M C 1.300 177.546 176.300 -0.090 0.000 1.097 78 M CA -0.176 55.017 55.300 -0.178 0.000 0.991 78 M CB 0.577 33.036 32.600 -0.234 0.000 1.450 78 M HN -0.021 nan 8.290 nan 0.000 0.495 79 K N 0.702 121.027 120.400 -0.126 0.000 2.209 79 K HA -0.142 4.176 4.320 -0.002 0.000 0.204 79 K C 1.317 177.756 176.600 -0.268 0.000 1.048 79 K CA 1.253 57.442 56.287 -0.163 0.000 0.940 79 K CB -0.156 32.276 32.500 -0.112 0.000 0.729 79 K HN 0.518 nan 8.250 nan 0.000 0.451 80 Q N -0.214 119.379 119.800 -0.345 0.000 2.515 80 Q HA -0.079 4.260 4.340 -0.002 0.000 0.212 80 Q C 0.748 176.406 176.000 -0.570 0.000 0.970 80 Q CA 0.682 56.223 55.803 -0.438 0.000 0.941 80 Q CB 0.092 28.582 28.738 -0.414 0.000 0.998 80 Q HN 0.375 nan 8.270 nan 0.000 0.518 81 H N -0.803 118.158 119.070 -0.182 0.000 2.542 81 H HA 0.126 4.680 4.556 -0.002 0.000 0.283 81 H C -0.337 174.798 175.328 -0.321 0.000 1.059 81 H CA -0.009 55.913 56.048 -0.209 0.000 1.162 81 H CB 0.434 30.030 29.762 -0.276 0.000 1.539 81 H HN 0.083 nan 8.280 nan 0.000 0.543 82 D N 0.751 120.865 120.400 -0.476 0.000 2.500 82 D HA -0.042 4.596 4.640 -0.002 0.000 0.219 82 D C 1.012 177.084 176.300 -0.380 0.000 1.137 82 D CA -0.577 52.937 54.000 -0.811 0.000 0.946 82 D CB -0.318 39.853 40.800 -1.049 0.000 1.022 82 D HN 0.059 nan 8.370 nan 0.000 0.518 83 F N 3.166 122.833 119.950 -0.471 0.000 2.134 83 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 83 F C 1.136 176.683 175.800 -0.422 0.000 1.097 83 F CA 1.448 59.153 58.000 -0.492 0.000 1.264 83 F CB -0.194 38.388 39.000 -0.697 0.000 1.001 83 F HN 0.212 nan 8.300 nan 0.000 0.479 84 F N 0.950 120.774 119.950 -0.209 0.000 2.146 84 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 84 F C 2.340 178.023 175.800 -0.195 0.000 1.096 84 F CA 1.545 59.399 58.000 -0.244 0.000 1.275 84 F CB -0.901 38.059 39.000 -0.066 0.000 1.008 84 F HN -0.130 nan 8.300 nan 0.000 0.480 85 K N 0.145 120.477 120.400 -0.114 0.000 2.103 85 K HA -0.094 4.224 4.320 -0.002 0.000 0.204 85 K C 2.341 178.907 176.600 -0.057 0.000 1.052 85 K CA 1.371 57.584 56.287 -0.123 0.000 0.945 85 K CB -0.381 31.988 32.500 -0.219 0.000 0.722 85 K HN 0.294 nan 8.250 nan 0.000 0.443 86 S N 1.214 116.796 115.700 -0.197 0.000 2.399 86 S HA -0.116 4.352 4.470 -0.002 0.000 0.231 86 S C 2.200 176.692 174.600 -0.180 0.000 1.022 86 S CA 1.022 59.110 58.200 -0.186 0.000 0.983 86 S CB -0.226 62.843 63.200 -0.218 0.000 0.803 86 S HN 0.265 nan 8.310 nan 0.000 0.480 87 A N 1.269 123.913 122.820 -0.293 0.000 2.172 87 A HA 0.262 4.581 4.320 -0.002 0.000 0.216 87 A C 1.142 178.738 177.584 0.021 0.000 1.154 87 A CA 0.621 52.553 52.037 -0.176 0.000 0.701 87 A CB -0.478 18.376 19.000 -0.243 0.000 0.789 87 A HN 0.532 nan 8.150 nan 0.000 0.465 88 M N -0.404 119.255 119.600 0.098 0.000 2.342 88 M HA 0.234 4.712 4.480 -0.002 0.000 0.332 88 M C -1.683 174.680 176.300 0.105 0.000 1.166 88 M CA -2.356 53.070 55.300 0.210 0.000 1.086 88 M CB 0.428 33.307 32.600 0.466 0.000 1.541 88 M HN -0.041 nan 8.290 nan 0.000 0.462 89 P HA 0.024 nan 4.420 nan 0.000 0.240 89 P C 0.405 177.817 177.300 0.186 0.000 1.190 89 P CA 0.866 64.081 63.100 0.192 0.000 0.781 89 P CB 0.320 32.019 31.700 -0.002 0.000 0.931 90 E N 0.525 120.784 120.200 0.099 0.000 2.153 90 E HA 0.117 4.465 4.350 -0.002 0.000 0.194 90 E C 1.411 178.049 176.600 0.064 0.000 0.988 90 E CA 1.373 57.817 56.400 0.073 0.000 0.811 90 E CB -0.722 29.008 29.700 0.051 0.000 0.746 90 E HN 0.353 nan 8.360 nan 0.000 0.466 91 G N -0.792 108.047 108.800 0.065 0.000 2.582 91 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.222 91 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.222 91 G C -1.124 173.817 174.900 0.068 0.000 1.311 91 G CA -0.531 44.558 45.100 -0.018 0.000 0.915 91 G HN 0.275 nan 8.290 nan 0.000 0.528 92 Y N -3.294 117.072 120.300 0.111 0.000 2.615 92 Y HA 0.761 5.309 4.550 -0.002 0.000 0.341 92 Y C -0.214 175.789 175.900 0.172 0.000 1.089 92 Y CA -1.596 56.602 58.100 0.163 0.000 1.049 92 Y CB 1.126 39.745 38.460 0.266 0.000 1.296 92 Y HN 0.732 nan 8.280 nan 0.000 0.470 93 V N 2.590 122.745 119.914 0.402 0.000 2.432 93 V HA 0.308 4.427 4.120 -0.002 0.000 0.275 93 V C -0.461 175.875 176.094 0.403 0.000 1.043 93 V CA -0.396 62.089 62.300 0.308 0.000 0.925 93 V CB 1.183 33.122 31.823 0.193 0.000 0.985 93 V HN 0.827 nan 8.190 nan 0.000 0.466 94 Q N 4.065 124.087 119.800 0.370 0.000 2.348 94 Q HA 0.453 4.791 4.340 -0.002 0.000 0.265 94 Q C -0.719 175.408 176.000 0.211 0.000 0.998 94 Q CA -0.389 55.613 55.803 0.331 0.000 0.831 94 Q CB 1.267 30.246 28.738 0.402 0.000 1.251 94 Q HN 0.780 nan 8.270 nan 0.000 0.456 95 E N 3.148 123.450 120.200 0.171 0.000 2.212 95 E HA 0.539 4.888 4.350 -0.002 0.000 0.268 95 E C -0.964 175.705 176.600 0.115 0.000 0.902 95 E CA -0.770 55.702 56.400 0.121 0.000 0.779 95 E CB 1.809 31.568 29.700 0.098 0.000 1.172 95 E HN 0.431 nan 8.360 nan 0.000 0.409 96 R N 1.020 121.569 120.500 0.080 0.000 2.771 96 R HA 0.494 4.833 4.340 -0.002 0.000 0.274 96 R C -1.068 175.220 176.300 -0.021 0.000 0.987 96 R CA -0.831 55.299 56.100 0.051 0.000 0.908 96 R CB 2.380 32.711 30.300 0.051 0.000 1.213 96 R HN 0.397 nan 8.270 nan 0.000 0.468 97 T N 2.572 117.084 114.554 -0.071 0.000 2.807 97 T HA 0.527 4.875 4.350 -0.002 0.000 0.279 97 T C -0.051 174.389 174.700 -0.434 0.000 0.993 97 T CA -0.483 61.437 62.100 -0.300 0.000 0.970 97 T CB 0.943 69.569 68.868 -0.404 0.000 0.950 97 T HN 0.317 nan 8.240 nan 0.000 0.441 98 I N 3.636 123.862 120.570 -0.574 0.000 2.382 98 I HA 0.380 4.548 4.170 -0.002 0.000 0.285 98 I C -0.936 174.710 176.117 -0.784 0.000 1.007 98 I CA -0.759 60.099 61.300 -0.736 0.000 1.142 98 I CB 0.975 38.467 38.000 -0.848 0.000 1.289 98 I HN 0.536 nan 8.210 nan 0.000 0.453 99 F N 5.995 125.713 119.950 -0.386 0.000 2.390 99 F HA 0.379 4.903 4.527 -0.004 0.000 0.361 99 F C 0.003 175.568 175.800 -0.392 0.000 1.124 99 F CA -0.426 57.405 58.000 -0.281 0.000 1.149 99 F CB 0.297 39.219 39.000 -0.130 0.000 1.160 99 F HN 0.233 nan 8.300 nan 0.000 0.501 100 F N 2.794 122.714 119.950 -0.050 0.000 2.444 100 F HA 0.225 4.750 4.527 -0.003 0.000 0.360 100 F C 0.717 176.512 175.800 -0.009 0.000 1.106 100 F CA -0.888 57.093 58.000 -0.032 0.000 1.170 100 F CB 0.691 39.672 39.000 -0.031 0.000 1.113 100 F HN 0.334 nan 8.300 nan 0.000 0.521 101 K N 3.944 124.427 120.400 0.138 0.000 2.491 101 K HA -0.086 4.232 4.320 -0.002 0.000 0.279 101 K C 0.201 176.846 176.600 0.075 0.000 1.026 101 K CA 0.569 56.902 56.287 0.076 0.000 1.070 101 K CB -0.000 32.528 32.500 0.048 0.000 0.887 101 K HN 0.684 nan 8.250 nan 0.000 0.481 102 D N 1.773 122.194 120.400 0.036 0.000 3.012 102 D HA -0.209 4.430 4.640 -0.002 0.000 0.222 102 D C -0.490 175.822 176.300 0.021 0.000 1.167 102 D CA 1.521 55.533 54.000 0.021 0.000 0.854 102 D CB -0.677 40.136 40.800 0.022 0.000 1.107 102 D HN 0.746 nan 8.370 nan 0.000 0.421 103 D N -2.131 118.277 120.400 0.013 0.000 3.057 103 D HA 0.542 5.181 4.640 -0.002 0.000 0.328 103 D C 0.594 176.747 176.300 -0.245 0.000 1.317 103 D CA 0.262 54.238 54.000 -0.041 0.000 0.973 103 D CB 0.547 41.386 40.800 0.065 0.000 1.424 103 D HN -0.005 nan 8.370 nan 0.000 0.569 104 G N -0.715 107.609 108.800 -0.793 0.000 2.553 104 G HA2 0.459 4.417 3.960 -0.002 0.000 0.278 104 G HA3 0.459 4.417 3.960 -0.002 0.000 0.278 104 G C -0.314 174.051 174.900 -0.891 0.000 1.349 104 G CA -0.242 44.001 45.100 -1.428 0.000 1.037 104 G HN 0.659 nan 8.290 nan 0.000 0.508 105 N N -2.677 115.630 118.700 -0.655 0.000 2.292 105 N HA 0.496 5.235 4.740 -0.002 0.000 0.303 105 N C -1.693 173.947 175.510 0.216 0.000 1.140 105 N CA -0.837 52.095 53.050 -0.197 0.000 0.788 105 N CB 1.586 39.883 38.487 -0.317 0.000 1.361 105 N HN 0.328 nan 8.380 nan 0.000 0.489 106 Y N 0.029 120.416 120.300 0.145 0.000 2.361 106 Y HA 0.483 5.031 4.550 -0.002 0.000 0.332 106 Y C 0.023 175.872 175.900 -0.086 0.000 1.101 106 Y CA -1.004 57.161 58.100 0.109 0.000 1.137 106 Y CB 1.479 40.036 38.460 0.161 0.000 1.207 106 Y HN 0.397 nan 8.280 nan 0.000 0.463 107 K N 1.970 122.433 120.400 0.104 0.000 2.426 107 K HA 0.551 4.870 4.320 -0.002 0.000 0.254 107 K C -0.751 175.854 176.600 0.008 0.000 0.936 107 K CA -0.703 55.585 56.287 0.002 0.000 0.801 107 K CB 2.010 34.500 32.500 -0.017 0.000 1.139 107 K HN 0.763 nan 8.250 nan 0.000 0.424 108 T N -0.060 114.500 114.554 0.009 0.000 2.876 108 T HA 0.513 4.862 4.350 -0.002 0.000 0.289 108 T C -0.623 174.099 174.700 0.036 0.000 1.014 108 T CA -1.005 61.102 62.100 0.011 0.000 0.986 108 T CB 1.992 70.869 68.868 0.015 0.000 1.021 108 T HN 0.563 nan 8.240 nan 0.000 0.458 109 R N 1.390 121.912 120.500 0.036 0.000 2.502 109 R HA 0.714 5.052 4.340 -0.002 0.000 0.300 109 R C -1.355 174.988 176.300 0.071 0.000 0.984 109 R CA -0.604 55.533 56.100 0.061 0.000 0.882 109 R CB 1.529 31.858 30.300 0.049 0.000 1.180 109 R HN 0.997 nan 8.270 nan 0.000 0.444 110 A N 3.569 126.452 122.820 0.105 0.000 2.380 110 A HA 0.554 4.873 4.320 -0.002 0.000 0.315 110 A C -1.155 176.494 177.584 0.108 0.000 1.101 110 A CA -0.731 51.372 52.037 0.110 0.000 0.771 110 A CB 1.644 20.730 19.000 0.142 0.000 1.287 110 A HN 0.769 nan 8.150 nan 0.000 0.436 111 E N 0.549 120.789 120.200 0.068 0.000 2.199 111 E HA 0.514 4.862 4.350 -0.002 0.000 0.265 111 E C -1.521 175.053 176.600 -0.043 0.000 0.882 111 E CA -0.646 55.769 56.400 0.025 0.000 0.759 111 E CB 2.272 31.987 29.700 0.025 0.000 1.148 111 E HN 0.322 nan 8.360 nan 0.000 0.412 112 V N 4.422 124.222 119.914 -0.190 0.000 2.407 112 V HA 0.435 4.554 4.120 -0.002 0.000 0.291 112 V C -0.250 175.631 176.094 -0.355 0.000 1.018 112 V CA -0.535 61.571 62.300 -0.323 0.000 0.842 112 V CB 1.067 32.529 31.823 -0.601 0.000 0.996 112 V HN 0.675 nan 8.190 nan 0.000 0.426 113 K N 3.684 123.950 120.400 -0.224 0.000 2.607 113 K HA 0.565 4.884 4.320 -0.002 0.000 0.287 113 K C -1.677 174.821 176.600 -0.170 0.000 0.996 113 K CA -0.873 55.332 56.287 -0.136 0.000 0.876 113 K CB 1.524 34.000 32.500 -0.039 0.000 1.496 113 K HN 0.215 nan 8.250 nan 0.000 0.415 114 F N 1.541 121.479 119.950 -0.020 0.000 2.429 114 F HA 0.222 4.748 4.527 -0.003 0.000 0.348 114 F C 0.482 176.274 175.800 -0.015 0.000 1.109 114 F CA 0.092 58.079 58.000 -0.023 0.000 1.232 114 F CB 1.035 40.002 39.000 -0.055 0.000 1.157 114 F HN 0.316 nan 8.300 nan 0.000 0.564 115 E N 2.923 123.221 120.200 0.164 0.000 2.183 115 E HA 0.345 4.694 4.350 -0.002 0.000 0.250 115 E C 0.729 177.403 176.600 0.123 0.000 0.901 115 E CA 0.022 56.488 56.400 0.109 0.000 0.741 115 E CB 1.088 30.822 29.700 0.056 0.000 1.182 115 E HN 0.837 nan 8.360 nan 0.000 0.425 116 G N 4.679 113.544 108.800 0.109 0.000 2.591 116 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.298 116 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.298 116 G C 0.564 175.533 174.900 0.116 0.000 1.195 116 G CA 0.461 45.603 45.100 0.071 0.000 0.989 116 G HN 0.505 nan 8.290 nan 0.000 0.551 117 D N 1.248 121.707 120.400 0.098 0.000 2.348 117 D HA 0.192 4.830 4.640 -0.002 0.000 0.211 117 D C 1.226 177.684 176.300 0.263 0.000 0.998 117 D CA 1.223 55.296 54.000 0.121 0.000 0.873 117 D CB -0.051 40.778 40.800 0.048 0.000 0.925 117 D HN 0.370 nan 8.370 nan 0.000 0.524 118 T N 2.058 116.739 114.554 0.211 0.000 2.780 118 T HA 0.182 4.531 4.350 -0.002 0.000 0.294 118 T C 0.146 174.857 174.700 0.018 0.000 0.949 118 T CA -0.611 61.562 62.100 0.121 0.000 1.074 118 T CB 1.666 70.567 68.868 0.055 0.000 0.910 118 T HN -0.081 nan 8.240 nan 0.000 0.501 119 L N 5.697 126.837 121.223 -0.139 0.000 2.281 119 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 119 L C -0.841 175.944 176.870 -0.142 0.000 1.074 119 L CA -0.156 54.427 54.840 -0.429 0.000 0.817 119 L CB 0.419 42.246 42.059 -0.387 0.000 1.168 119 L HN 0.387 nan 8.230 nan 0.000 0.434 120 V N 5.429 125.252 119.914 -0.152 0.000 2.495 120 V HA 0.403 4.521 4.120 -0.002 0.000 0.298 120 V C -0.146 175.935 176.094 -0.020 0.000 1.031 120 V CA -0.836 61.438 62.300 -0.044 0.000 0.871 120 V CB 1.897 33.706 31.823 -0.023 0.000 0.988 120 V HN 0.807 nan 8.190 nan 0.000 0.432 121 N N 3.996 122.723 118.700 0.045 0.000 2.569 121 N HA 0.362 5.100 4.740 -0.002 0.000 0.254 121 N C -0.671 174.906 175.510 0.111 0.000 1.004 121 N CA -0.471 52.629 53.050 0.084 0.000 0.904 121 N CB 1.030 39.612 38.487 0.158 0.000 1.165 121 N HN 0.588 nan 8.380 nan 0.000 0.513 122 R N 3.465 124.013 120.500 0.080 0.000 2.255 122 R HA 0.515 4.854 4.340 -0.002 0.000 0.326 122 R C -0.475 175.877 176.300 0.086 0.000 0.986 122 R CA -0.526 55.622 56.100 0.081 0.000 0.847 122 R CB 0.962 31.293 30.300 0.051 0.000 1.111 122 R HN 0.526 nan 8.270 nan 0.000 0.452 123 I N 2.080 122.709 120.570 0.099 0.000 2.509 123 I HA 0.294 4.463 4.170 -0.002 0.000 0.293 123 I C -0.303 175.832 176.117 0.030 0.000 1.020 123 I CA -0.717 60.632 61.300 0.081 0.000 1.088 123 I CB 2.254 40.322 38.000 0.114 0.000 1.267 123 I HN 0.391 nan 8.210 nan 0.000 0.430 124 E N 6.151 126.353 120.200 0.004 0.000 2.183 124 E HA 0.694 5.042 4.350 -0.002 0.000 0.271 124 E C -1.212 175.347 176.600 -0.068 0.000 0.919 124 E CA -0.799 55.575 56.400 -0.043 0.000 0.781 124 E CB 3.059 32.740 29.700 -0.033 0.000 1.140 124 E HN 0.412 nan 8.360 nan 0.000 0.402 125 L N 2.328 123.469 121.223 -0.135 0.000 2.410 125 L HA 0.510 4.849 4.340 -0.002 0.000 0.270 125 L C -1.593 175.182 176.870 -0.159 0.000 0.983 125 L CA -0.779 53.963 54.840 -0.164 0.000 0.822 125 L CB 1.108 43.008 42.059 -0.265 0.000 1.285 125 L HN 0.311 nan 8.230 nan 0.000 0.409 126 K N 3.973 124.330 120.400 -0.072 0.000 2.426 126 K HA 0.628 4.946 4.320 -0.002 0.000 0.254 126 K C -0.488 176.177 176.600 0.108 0.000 0.936 126 K CA -0.528 55.752 56.287 -0.011 0.000 0.801 126 K CB 2.076 34.580 32.500 0.007 0.000 1.139 126 K HN 0.761 nan 8.250 nan 0.000 0.424 127 G N 2.968 111.893 108.800 0.208 0.000 2.379 127 G HA2 0.731 4.690 3.960 -0.002 0.000 0.327 127 G HA3 0.731 4.690 3.960 -0.002 0.000 0.327 127 G C -0.151 175.008 174.900 0.432 0.000 1.145 127 G CA -0.650 44.772 45.100 0.536 0.000 0.905 127 G HN 0.604 nan 8.290 nan 0.000 0.466 128 I N -1.453 119.316 120.570 0.331 0.000 3.074 128 I HA 0.701 4.870 4.170 -0.002 0.000 0.310 128 I C -0.365 175.733 176.117 -0.031 0.000 1.153 128 I CA -1.032 60.366 61.300 0.162 0.000 0.993 128 I CB 2.423 40.466 38.000 0.073 0.000 1.237 128 I HN 0.538 nan 8.210 nan 0.000 0.443 129 D N 1.051 121.446 120.400 -0.008 0.000 2.837 129 D HA -0.205 4.434 4.640 -0.002 0.000 0.230 129 D C -0.873 175.310 176.300 -0.194 0.000 1.152 129 D CA 1.101 55.044 54.000 -0.095 0.000 0.736 129 D CB -0.979 39.727 40.800 -0.157 0.000 1.084 129 D HN 0.404 nan 8.370 nan 0.000 0.429 130 F N 0.569 120.535 119.950 0.028 0.000 2.382 130 F HA 0.320 4.845 4.527 -0.003 0.000 0.331 130 F C 1.385 177.183 175.800 -0.003 0.000 1.121 130 F CA -0.260 57.735 58.000 -0.007 0.000 1.183 130 F CB 0.752 39.735 39.000 -0.028 0.000 1.207 130 F HN -0.327 nan 8.300 nan 0.000 0.555 131 K N 2.138 122.644 120.400 0.176 0.000 2.316 131 K HA 0.052 4.371 4.320 -0.002 0.000 0.289 131 K C 0.835 177.491 176.600 0.093 0.000 1.070 131 K CA -0.321 56.025 56.287 0.098 0.000 0.928 131 K CB 0.812 33.347 32.500 0.059 0.000 1.039 131 K HN 0.474 nan 8.250 nan 0.000 0.480 132 E N 2.078 122.328 120.200 0.083 0.000 2.233 132 E HA -0.219 4.129 4.350 -0.002 0.000 0.199 132 E C 0.567 177.178 176.600 0.017 0.000 1.004 132 E CA 1.585 58.020 56.400 0.059 0.000 0.819 132 E CB 0.077 29.821 29.700 0.072 0.000 0.738 132 E HN 0.651 nan 8.360 nan 0.000 0.478 133 D N -1.802 118.611 120.400 0.021 0.000 2.398 133 D HA 0.117 4.756 4.640 -0.002 0.000 0.210 133 D C 1.113 177.415 176.300 0.003 0.000 1.094 133 D CA 0.288 54.294 54.000 0.010 0.000 0.839 133 D CB -0.499 40.310 40.800 0.015 0.000 0.963 133 D HN 0.036 nan 8.370 nan 0.000 0.506 134 G N 0.532 109.336 108.800 0.007 0.000 2.529 134 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.277 134 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.277 134 G C 0.955 175.835 174.900 -0.034 0.000 1.383 134 G CA -0.431 44.671 45.100 0.004 0.000 1.050 134 G HN -0.002 nan 8.290 nan 0.000 0.526 135 N N -0.937 117.741 118.700 -0.038 0.000 2.309 135 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 135 N C 1.999 177.402 175.510 -0.179 0.000 1.018 135 N CA 0.722 53.730 53.050 -0.070 0.000 0.876 135 N CB -0.050 38.418 38.487 -0.031 0.000 0.972 135 N HN 0.348 nan 8.380 nan 0.000 0.434 136 I N 0.517 120.937 120.570 -0.251 0.000 2.405 136 I HA -0.034 4.134 4.170 -0.002 0.000 0.236 136 I C 2.110 177.909 176.117 -0.530 0.000 1.071 136 I CA 0.456 61.468 61.300 -0.481 0.000 1.398 136 I CB -0.388 37.183 38.000 -0.716 0.000 1.162 136 I HN -0.076 nan 8.210 nan 0.000 0.432 137 L N 0.345 121.326 121.223 -0.403 0.000 2.275 137 L HA -0.069 4.269 4.340 -0.002 0.000 0.215 137 L C 2.113 178.868 176.870 -0.192 0.000 1.119 137 L CA 1.140 55.770 54.840 -0.349 0.000 0.790 137 L CB -0.884 41.038 42.059 -0.229 0.000 0.919 137 L HN 0.419 nan 8.230 nan 0.000 0.443 138 G N -2.679 106.041 108.800 -0.134 0.000 2.985 138 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.209 138 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.209 138 G C 0.354 175.280 174.900 0.044 0.000 1.165 138 G CA -0.285 44.802 45.100 -0.021 0.000 0.776 138 G HN 0.574 nan 8.290 nan 0.000 0.541 139 H N -0.310 118.678 119.070 -0.137 0.000 2.604 139 H HA -0.125 4.429 4.556 -0.003 0.000 0.321 139 H C 0.563 175.854 175.328 -0.063 0.000 1.132 139 H CA 1.252 57.234 56.048 -0.111 0.000 1.129 139 H CB -1.106 28.594 29.762 -0.103 0.000 1.526 139 H HN 0.507 nan 8.280 nan 0.000 0.415 140 K N 0.663 121.060 120.400 -0.005 0.000 2.399 140 K HA 0.298 4.617 4.320 -0.002 0.000 0.204 140 K C 0.671 177.283 176.600 0.021 0.000 1.023 140 K CA -0.037 56.260 56.287 0.017 0.000 1.127 140 K CB 1.079 33.584 32.500 0.008 0.000 0.856 140 K HN 0.174 nan 8.250 nan 0.000 0.514 141 L N 1.983 123.209 121.223 0.005 0.000 2.312 141 L HA 0.226 4.564 4.340 -0.002 0.000 0.281 141 L C 0.383 177.306 176.870 0.088 0.000 1.070 141 L CA -0.593 54.262 54.840 0.026 0.000 0.805 141 L CB 1.007 43.035 42.059 -0.051 0.000 1.174 141 L HN 0.125 nan 8.230 nan 0.000 0.434 142 E N 1.087 121.351 120.200 0.107 0.000 2.404 142 E HA -0.038 4.311 4.350 -0.002 0.000 0.261 142 E C -1.014 175.718 176.600 0.219 0.000 1.074 142 E CA -0.180 56.309 56.400 0.148 0.000 0.917 142 E CB 0.704 30.477 29.700 0.121 0.000 0.965 142 E HN 0.330 nan 8.360 nan 0.000 0.433 143 Y N 4.370 124.731 120.300 0.102 0.000 2.636 143 Y HA 0.082 4.632 4.550 -0.000 0.000 0.334 143 Y C -0.727 175.256 175.900 0.139 0.000 1.286 143 Y CA -0.230 57.947 58.100 0.128 0.000 1.688 143 Y CB -0.868 37.649 38.460 0.095 0.000 1.662 143 Y HN 0.496 nan 8.280 nan 0.000 0.465 144 N N 0.878 119.601 118.700 0.038 0.000 3.378 144 N HA 0.390 5.128 4.740 -0.002 0.000 0.294 144 N C -2.304 173.308 175.510 0.170 0.000 1.544 144 N CA -1.058 52.026 53.050 0.056 0.000 0.872 144 N CB 1.346 39.887 38.487 0.090 0.000 1.670 144 N HN 0.113 nan 8.380 nan 0.000 0.551 145 Y N -0.809 119.521 120.300 0.049 0.000 2.424 145 Y HA 0.404 4.951 4.550 -0.005 0.000 0.323 145 Y C -1.518 174.432 175.900 0.083 0.000 1.174 145 Y CA -0.746 57.416 58.100 0.103 0.000 1.060 145 Y CB 1.581 40.096 38.460 0.092 0.000 1.314 145 Y HN 0.558 nan 8.280 nan 0.000 0.439 146 N N 2.170 120.848 118.700 -0.036 0.000 2.495 146 N HA 0.389 5.127 4.740 -0.002 0.000 0.280 146 N C -0.773 174.702 175.510 -0.057 0.000 1.168 146 N CA -0.378 52.615 53.050 -0.095 0.000 0.978 146 N CB 1.732 40.055 38.487 -0.273 0.000 1.191 146 N HN 0.469 nan 8.380 nan 0.000 0.497 147 S N 0.060 115.669 115.700 -0.152 0.000 2.632 147 S HA 0.373 4.842 4.470 -0.002 0.000 0.271 147 S C -0.662 173.759 174.600 -0.297 0.000 1.260 147 S CA -0.302 57.863 58.200 -0.057 0.000 1.010 147 S CB 0.386 63.587 63.200 0.002 0.000 0.965 147 S HN 0.524 nan 8.310 nan 0.000 0.534 148 H N 0.141 119.257 119.070 0.075 0.000 3.154 148 H HA 0.231 4.791 4.556 0.007 0.000 0.330 148 H C -0.940 174.375 175.328 -0.022 0.000 1.033 148 H CA -0.554 55.506 56.048 0.019 0.000 1.393 148 H CB 0.855 30.620 29.762 0.005 0.000 1.951 148 H HN 0.596 nan 8.280 nan 0.000 0.466 149 N N 1.510 120.212 118.700 0.003 0.000 2.508 149 N HA 0.346 5.085 4.740 -0.002 0.000 0.264 149 N C -0.926 174.344 175.510 -0.400 0.000 1.216 149 N CA -0.293 52.611 53.050 -0.242 0.000 0.943 149 N CB 1.428 39.548 38.487 -0.613 0.000 1.113 149 N HN 0.031 nan 8.380 nan 0.000 0.447 150 V N 2.805 122.395 119.914 -0.540 0.000 2.444 150 V HA 0.254 4.372 4.120 -0.002 0.000 0.294 150 V C -1.175 174.611 176.094 -0.513 0.000 1.022 150 V CA -0.617 61.378 62.300 -0.508 0.000 0.850 150 V CB 0.529 32.029 31.823 -0.540 0.000 0.992 150 V HN 0.549 nan 8.190 nan 0.000 0.426 151 Y N 5.267 125.590 120.300 0.039 0.000 2.335 151 Y HA 0.623 5.168 4.550 -0.009 0.000 0.339 151 Y C 0.220 176.122 175.900 0.004 0.000 0.987 151 Y CA -0.516 57.607 58.100 0.040 0.000 1.140 151 Y CB 1.221 39.704 38.460 0.038 0.000 1.173 151 Y HN 0.436 nan 8.280 nan 0.000 0.486 152 I N 5.744 126.311 120.570 -0.005 0.000 2.377 152 I HA 0.469 4.638 4.170 -0.002 0.000 0.293 152 I C -0.274 175.829 176.117 -0.024 0.000 0.987 152 I CA -0.736 60.529 61.300 -0.058 0.000 1.185 152 I CB 1.175 39.047 38.000 -0.213 0.000 1.341 152 I HN 0.579 nan 8.210 nan 0.000 0.455 153 M N 4.561 124.165 119.600 0.007 0.000 2.518 153 M HA 0.798 5.277 4.480 -0.002 0.000 0.300 153 M C -0.827 175.455 176.300 -0.029 0.000 1.175 153 M CA -0.832 54.476 55.300 0.013 0.000 0.890 153 M CB 2.026 34.645 32.600 0.032 0.000 1.710 153 M HN 0.498 nan 8.290 nan 0.000 0.453 154 A N 1.149 123.958 122.820 -0.018 0.000 2.483 154 A HA 0.225 4.544 4.320 -0.002 0.000 0.238 154 A C -0.403 177.149 177.584 -0.052 0.000 1.070 154 A CA 0.195 52.200 52.037 -0.053 0.000 0.770 154 A CB -0.030 18.961 19.000 -0.015 0.000 1.008 154 A HN 0.837 nan 8.150 nan 0.000 0.497 155 D N 1.268 121.618 120.400 -0.083 0.000 2.441 155 D HA 0.211 4.849 4.640 -0.002 0.000 0.287 155 D C 0.851 177.128 176.300 -0.040 0.000 1.198 155 D CA -0.293 53.675 54.000 -0.054 0.000 0.894 155 D CB 0.457 41.218 40.800 -0.065 0.000 1.070 155 D HN 0.587 nan 8.370 nan 0.000 0.499 156 K N 1.059 121.448 120.400 -0.017 0.000 2.097 156 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 156 K C 1.396 177.999 176.600 0.006 0.000 1.050 156 K CA 0.887 57.173 56.287 -0.002 0.000 0.938 156 K CB 0.213 32.717 32.500 0.007 0.000 0.718 156 K HN 0.289 nan 8.250 nan 0.000 0.442 157 Q N 1.185 120.988 119.800 0.005 0.000 2.364 157 Q HA -0.036 4.302 4.340 -0.002 0.000 0.207 157 Q C 1.060 177.068 176.000 0.012 0.000 0.970 157 Q CA 1.064 56.873 55.803 0.010 0.000 0.888 157 Q CB 0.030 28.773 28.738 0.009 0.000 0.951 157 Q HN 0.250 nan 8.270 nan 0.000 0.469 158 K N 0.300 120.704 120.400 0.007 0.000 2.372 158 K HA 0.103 4.421 4.320 -0.002 0.000 0.200 158 K C -0.083 176.530 176.600 0.022 0.000 1.022 158 K CA -0.038 56.257 56.287 0.014 0.000 1.125 158 K CB 0.334 32.840 32.500 0.009 0.000 0.855 158 K HN 0.066 nan 8.250 nan 0.000 0.524 159 N N 0.565 119.277 118.700 0.020 0.000 2.708 159 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 159 N C -0.430 175.111 175.510 0.050 0.000 1.097 159 N CA 1.089 54.165 53.050 0.045 0.000 0.710 159 N CB -0.888 37.640 38.487 0.068 0.000 1.032 159 N HN 0.452 nan 8.380 nan 0.000 0.551 160 G N -1.063 107.698 108.800 -0.064 0.000 3.085 160 G HA2 0.744 4.703 3.960 -0.002 0.000 0.264 160 G HA3 0.744 4.703 3.960 -0.002 0.000 0.264 160 G C -0.565 174.057 174.900 -0.462 0.000 1.206 160 G CA -0.319 44.614 45.100 -0.279 0.000 0.809 160 G HN 0.612 nan 8.290 nan 0.000 0.592 161 I N -2.228 117.980 120.570 -0.605 0.000 2.934 161 I HA 0.763 4.932 4.170 -0.002 0.000 0.306 161 I C -1.026 174.965 176.117 -0.209 0.000 1.110 161 I CA -1.302 59.736 61.300 -0.436 0.000 1.019 161 I CB 2.674 40.290 38.000 -0.640 0.000 1.227 161 I HN 0.503 nan 8.210 nan 0.000 0.434 162 K N 3.316 123.661 120.400 -0.091 0.000 2.207 162 K HA 0.853 5.171 4.320 -0.002 0.000 0.255 162 K C -1.365 175.265 176.600 0.049 0.000 0.941 162 K CA -0.935 55.354 56.287 0.003 0.000 0.825 162 K CB 2.651 35.174 32.500 0.039 0.000 1.119 162 K HN 0.456 nan 8.250 nan 0.000 0.430 163 V N 1.327 121.308 119.914 0.111 0.000 2.789 163 V HA 0.459 4.577 4.120 -0.002 0.000 0.311 163 V C -0.793 175.416 176.094 0.193 0.000 1.073 163 V CA -0.904 61.505 62.300 0.181 0.000 0.921 163 V CB 1.897 33.864 31.823 0.241 0.000 1.009 163 V HN 0.928 nan 8.190 nan 0.000 0.426 164 N N 2.786 121.628 118.700 0.237 0.000 2.369 164 N HA 0.715 5.454 4.740 -0.002 0.000 0.287 164 N C -1.825 173.841 175.510 0.260 0.000 1.067 164 N CA -0.189 52.896 53.050 0.058 0.000 0.888 164 N CB 2.922 41.419 38.487 0.016 0.000 1.616 164 N HN 0.669 nan 8.380 nan 0.000 0.482 165 F N -0.090 119.771 119.950 -0.148 0.000 2.799 165 F HA 0.507 5.033 4.527 -0.003 0.000 0.316 165 F C -1.843 173.847 175.800 -0.184 0.000 1.155 165 F CA -1.028 56.907 58.000 -0.109 0.000 0.916 165 F CB 0.851 39.776 39.000 -0.124 0.000 1.294 165 F HN 0.072 nan 8.300 nan 0.000 0.447 166 K N 2.264 122.650 120.400 -0.023 0.000 2.270 166 K HA 0.686 5.005 4.320 -0.002 0.000 0.255 166 K C -1.486 174.980 176.600 -0.224 0.000 0.936 166 K CA -0.939 55.266 56.287 -0.136 0.000 0.809 166 K CB 2.479 34.939 32.500 -0.067 0.000 1.131 166 K HN 0.455 nan 8.250 nan 0.000 0.427 167 I N 2.735 123.098 120.570 -0.344 0.000 2.441 167 I HA 0.344 4.513 4.170 -0.002 0.000 0.295 167 I C -0.148 175.727 176.117 -0.403 0.000 0.994 167 I CA -0.840 60.062 61.300 -0.663 0.000 1.144 167 I CB 1.605 39.250 38.000 -0.593 0.000 1.314 167 I HN 0.475 nan 8.210 nan 0.000 0.445 168 R N 4.941 125.319 120.500 -0.204 0.000 2.265 168 R HA 0.388 4.726 4.340 -0.002 0.000 0.328 168 R C -0.686 175.499 176.300 -0.191 0.000 0.969 168 R CA -0.613 55.419 56.100 -0.113 0.000 0.832 168 R CB 1.023 31.340 30.300 0.027 0.000 1.139 168 R HN 0.443 nan 8.270 nan 0.000 0.457 169 H N 2.096 121.162 119.070 -0.006 0.000 2.562 169 H HA 0.170 4.726 4.556 -0.001 0.000 0.314 169 H C -0.174 175.158 175.328 0.007 0.000 1.079 169 H CA -0.648 55.384 56.048 -0.026 0.000 1.349 169 H CB 0.973 30.758 29.762 0.039 0.000 1.432 169 H HN 0.368 nan 8.280 nan 0.000 0.479 170 N N 3.382 122.153 118.700 0.118 0.000 2.468 170 N HA 0.054 4.793 4.740 -0.002 0.000 0.265 170 N C 0.411 175.976 175.510 0.091 0.000 1.199 170 N CA 0.123 53.224 53.050 0.084 0.000 0.928 170 N CB 0.774 39.299 38.487 0.063 0.000 1.059 170 N HN 0.455 nan 8.380 nan 0.000 0.467 171 I N 1.238 121.852 120.570 0.073 0.000 2.577 171 I HA 0.032 4.200 4.170 -0.002 0.000 0.300 171 I C 1.839 177.987 176.117 0.052 0.000 0.990 171 I CA -0.543 60.792 61.300 0.060 0.000 1.283 171 I CB 0.994 39.025 38.000 0.051 0.000 1.411 171 I HN 0.578 nan 8.210 nan 0.000 0.515 172 E N 2.251 122.480 120.200 0.048 0.000 2.153 172 E HA -0.258 4.090 4.350 -0.002 0.000 0.194 172 E C 0.753 177.375 176.600 0.036 0.000 0.988 172 E CA 1.365 57.791 56.400 0.044 0.000 0.811 172 E CB -0.343 29.382 29.700 0.041 0.000 0.746 172 E HN 0.781 nan 8.360 nan 0.000 0.466 173 D N 0.176 120.595 120.400 0.032 0.000 2.363 173 D HA 0.018 4.657 4.640 -0.002 0.000 0.226 173 D C 1.365 177.680 176.300 0.026 0.000 1.020 173 D CA 0.773 54.789 54.000 0.026 0.000 0.892 173 D CB 0.264 41.078 40.800 0.023 0.000 0.900 173 D HN 0.382 nan 8.370 nan 0.000 0.531 174 G N -0.971 107.848 108.800 0.031 0.000 2.195 174 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.246 174 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.246 174 G C 0.463 175.380 174.900 0.028 0.000 0.984 174 G CA 0.369 45.486 45.100 0.028 0.000 0.633 174 G HN 0.627 nan 8.290 nan 0.000 0.525 175 S N -0.927 114.792 115.700 0.030 0.000 2.646 175 S HA 0.783 5.251 4.470 -0.002 0.000 0.273 175 S C 0.520 175.144 174.600 0.040 0.000 1.168 175 S CA 0.388 58.607 58.200 0.031 0.000 1.013 175 S CB 1.190 64.407 63.200 0.029 0.000 1.098 175 S HN 1.630 nan 8.310 nan 0.000 0.544 176 V N 0.808 120.747 119.914 0.043 0.000 2.823 176 V HA 0.725 4.843 4.120 -0.002 0.000 0.312 176 V C -1.074 175.064 176.094 0.073 0.000 1.072 176 V CA -0.993 61.341 62.300 0.057 0.000 0.937 176 V CB 1.460 33.307 31.823 0.041 0.000 1.013 176 V HN 0.766 nan 8.190 nan 0.000 0.430 177 Q N 3.103 122.972 119.800 0.115 0.000 2.372 177 Q HA 0.573 4.911 4.340 -0.002 0.000 0.259 177 Q C -1.063 175.032 176.000 0.157 0.000 0.993 177 Q CA -0.306 55.590 55.803 0.155 0.000 0.854 177 Q CB 1.197 30.063 28.738 0.214 0.000 1.231 177 Q HN 0.878 nan 8.270 nan 0.000 0.462 178 L N 2.860 124.141 121.223 0.096 0.000 2.410 178 L HA 0.547 4.885 4.340 -0.002 0.000 0.273 178 L C -0.143 176.732 176.870 0.008 0.000 1.152 178 L CA -0.495 54.362 54.840 0.028 0.000 0.855 178 L CB 0.780 42.843 42.059 0.008 0.000 1.129 178 L HN 0.786 nan 8.230 nan 0.000 0.463 179 A N 2.834 125.581 122.820 -0.122 0.000 2.363 179 A HA 0.376 4.695 4.320 -0.002 0.000 0.296 179 A C -0.975 176.459 177.584 -0.250 0.000 1.237 179 A CA -0.601 51.216 52.037 -0.366 0.000 0.773 179 A CB 0.815 19.563 19.000 -0.420 0.000 1.153 179 A HN 0.619 nan 8.150 nan 0.000 0.473 180 D N 1.545 121.805 120.400 -0.234 0.000 2.274 180 D HA 0.433 5.072 4.640 -0.002 0.000 0.239 180 D C -0.679 175.471 176.300 -0.250 0.000 1.104 180 D CA 0.302 54.211 54.000 -0.152 0.000 0.840 180 D CB 0.415 41.230 40.800 0.025 0.000 1.100 180 D HN 0.565 nan 8.370 nan 0.000 0.477 181 H N 2.459 121.100 119.070 -0.715 0.000 2.457 181 H HA 0.378 4.934 4.556 -0.000 0.000 0.335 181 H C -0.798 174.029 175.328 -0.836 0.000 1.115 181 H CA -0.256 55.326 56.048 -0.777 0.000 1.219 181 H CB 0.758 29.654 29.762 -1.443 0.000 1.471 181 H HN 0.312 nan 8.280 nan 0.000 0.491 182 Y N 1.368 121.618 120.300 -0.082 0.000 2.350 182 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 182 Y C -0.061 175.852 175.900 0.021 0.000 0.961 182 Y CA -0.645 57.461 58.100 0.011 0.000 1.100 182 Y CB 1.747 40.262 38.460 0.092 0.000 1.179 182 Y HN 0.541 nan 8.280 nan 0.000 0.454 183 Q N 2.944 122.837 119.800 0.154 0.000 2.389 183 Q HA 0.563 4.902 4.340 -0.002 0.000 0.277 183 Q C -1.898 174.183 176.000 0.135 0.000 1.082 183 Q CA -0.964 54.934 55.803 0.158 0.000 0.810 183 Q CB 2.668 31.535 28.738 0.215 0.000 1.374 183 Q HN 0.794 nan 8.270 nan 0.000 0.422 184 Q N 1.958 121.829 119.800 0.118 0.000 2.305 184 Q HA 0.489 4.827 4.340 -0.002 0.000 0.271 184 Q C -1.832 174.217 176.000 0.082 0.000 1.046 184 Q CA -0.552 55.293 55.803 0.070 0.000 0.798 184 Q CB 1.924 30.704 28.738 0.070 0.000 1.286 184 Q HN 0.670 nan 8.270 nan 0.000 0.435 185 N N 0.790 119.492 118.700 0.002 0.000 2.269 185 N HA 0.652 5.390 4.740 -0.002 0.000 0.304 185 N C -1.707 173.807 175.510 0.007 0.000 1.072 185 N CA -0.497 52.580 53.050 0.046 0.000 0.802 185 N CB 2.247 40.715 38.487 -0.033 0.000 1.348 185 N HN 0.548 nan 8.380 nan 0.000 0.484 186 T N -1.832 112.857 114.554 0.225 0.000 2.952 186 T HA 0.573 4.922 4.350 -0.002 0.000 0.305 186 T C -3.108 171.822 174.700 0.384 0.000 1.064 186 T CA -2.066 60.181 62.100 0.245 0.000 1.008 186 T CB 2.023 70.977 68.868 0.143 0.000 1.078 186 T HN 0.101 nan 8.240 nan 0.000 0.459 187 P HA 0.308 nan 4.420 nan 0.000 0.269 187 P C 0.680 178.093 177.300 0.188 0.000 1.209 187 P CA -0.448 62.815 63.100 0.271 0.000 0.776 187 P CB 0.723 32.520 31.700 0.163 0.000 0.876 188 I N 0.611 121.273 120.570 0.154 0.000 2.333 188 I HA -0.027 4.141 4.170 -0.002 0.000 0.246 188 I C 1.647 177.810 176.117 0.077 0.000 1.106 188 I CA 1.042 62.406 61.300 0.106 0.000 1.411 188 I CB -0.623 37.427 38.000 0.083 0.000 1.082 188 I HN 0.428 nan 8.210 nan 0.000 0.420 189 G N -0.364 108.477 108.800 0.067 0.000 2.599 189 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.264 189 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.264 189 G C 0.062 174.991 174.900 0.047 0.000 1.200 189 G CA -0.116 45.013 45.100 0.048 0.000 0.896 189 G HN 0.092 nan 8.290 nan 0.000 0.536 190 D N -0.696 119.725 120.400 0.036 0.000 2.348 190 D HA 0.115 4.753 4.640 -0.002 0.000 0.211 190 D C 1.667 177.983 176.300 0.027 0.000 0.998 190 D CA 0.506 54.525 54.000 0.032 0.000 0.873 190 D CB -0.176 40.640 40.800 0.026 0.000 0.925 190 D HN 0.447 nan 8.370 nan 0.000 0.524 191 G N 0.647 109.459 108.800 0.021 0.000 2.651 191 G HA2 0.366 4.325 3.960 -0.002 0.000 0.260 191 G HA3 0.366 4.325 3.960 -0.002 0.000 0.260 191 G C -2.093 172.814 174.900 0.011 0.000 1.216 191 G CA -0.810 44.297 45.100 0.012 0.000 0.913 191 G HN 0.079 nan 8.290 nan 0.000 0.535 192 P HA 0.326 nan 4.420 nan 0.000 0.272 192 P C -0.272 177.021 177.300 -0.012 0.000 1.223 192 P CA -0.211 62.891 63.100 0.003 0.000 0.784 192 P CB 1.248 32.947 31.700 -0.002 0.000 0.923 193 V N -0.526 119.389 119.914 0.001 0.000 2.914 193 V HA 0.479 4.598 4.120 -0.002 0.000 0.314 193 V C -0.130 175.967 176.094 0.005 0.000 1.084 193 V CA -1.331 60.952 62.300 -0.028 0.000 0.963 193 V CB 1.632 33.447 31.823 -0.013 0.000 1.025 193 V HN 0.289 nan 8.190 nan 0.000 0.432 194 L N 3.313 124.515 121.223 -0.034 0.000 2.418 194 L HA 0.390 4.728 4.340 -0.002 0.000 0.274 194 L C -0.460 176.473 176.870 0.105 0.000 1.135 194 L CA 0.008 54.846 54.840 -0.004 0.000 0.870 194 L CB 0.477 42.485 42.059 -0.086 0.000 1.154 194 L HN 0.501 nan 8.230 nan 0.000 0.462 195 L N 6.428 127.707 121.223 0.092 0.000 2.280 195 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 195 L C -1.962 174.977 176.870 0.115 0.000 1.023 195 L CA -1.860 53.037 54.840 0.095 0.000 0.819 195 L CB 1.432 43.526 42.059 0.059 0.000 1.212 195 L HN 0.419 nan 8.230 nan 0.000 0.420 196 P HA 0.217 nan 4.420 nan 0.000 0.281 196 P C -0.974 176.389 177.300 0.105 0.000 1.249 196 P CA -0.591 62.643 63.100 0.224 0.000 0.810 196 P CB 1.106 32.969 31.700 0.272 0.000 1.008 197 D N 0.842 121.182 120.400 -0.100 0.000 2.368 197 D HA 0.062 4.700 4.640 -0.002 0.000 0.240 197 D C 0.271 176.584 176.300 0.023 0.000 1.169 197 D CA 0.302 54.213 54.000 -0.149 0.000 0.906 197 D CB -0.030 40.544 40.800 -0.377 0.000 1.187 197 D HN 0.240 nan 8.370 nan 0.000 0.435 198 N N 2.112 120.845 118.700 0.056 0.000 2.359 198 N HA 0.013 4.752 4.740 -0.002 0.000 0.261 198 N C 0.134 175.758 175.510 0.191 0.000 1.267 198 N CA 0.588 53.708 53.050 0.116 0.000 0.864 198 N CB 0.080 38.622 38.487 0.092 0.000 1.063 198 N HN 0.456 nan 8.380 nan 0.000 0.474 199 H N -0.425 118.691 119.070 0.077 0.000 2.950 199 H HA 0.461 5.015 4.556 -0.004 0.000 0.272 199 H C -1.178 174.229 175.328 0.132 0.000 1.495 199 H CA -0.856 55.224 56.048 0.052 0.000 1.183 199 H CB 0.702 30.419 29.762 -0.075 0.000 1.867 199 H HN 0.485 nan 8.280 nan 0.000 0.597 200 Y N -0.634 119.586 120.300 -0.133 0.000 2.644 200 Y HA 0.706 5.254 4.550 -0.002 0.000 0.338 200 Y C -1.709 174.053 175.900 -0.229 0.000 1.119 200 Y CA -1.472 56.424 58.100 -0.341 0.000 1.060 200 Y CB 1.511 39.639 38.460 -0.553 0.000 1.294 200 Y HN 0.509 nan 8.280 nan 0.000 0.472 201 L N 2.335 123.515 121.223 -0.072 0.000 2.322 201 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 201 L C -0.605 176.300 176.870 0.059 0.000 1.014 201 L CA -0.942 53.837 54.840 -0.102 0.000 0.815 201 L CB 2.117 44.135 42.059 -0.068 0.000 1.247 201 L HN 0.732 nan 8.230 nan 0.000 0.421 202 S N 1.940 117.645 115.700 0.008 0.000 2.429 202 S HA 0.517 4.986 4.470 -0.002 0.000 0.302 202 S C -0.944 173.637 174.600 -0.031 0.000 1.115 202 S CA -0.394 57.858 58.200 0.086 0.000 1.095 202 S CB 0.472 63.742 63.200 0.117 0.000 0.987 202 S HN 0.231 nan 8.310 nan 0.000 0.474 203 Y N 1.950 122.245 120.300 -0.009 0.000 2.360 203 Y HA 0.438 4.984 4.550 -0.006 0.000 0.337 203 Y C 0.394 176.337 175.900 0.071 0.000 1.039 203 Y CA -0.587 57.523 58.100 0.016 0.000 1.109 203 Y CB 1.393 39.840 38.460 -0.022 0.000 1.201 203 Y HN 0.524 nan 8.280 nan 0.000 0.458 204 Q N 1.720 121.653 119.800 0.222 0.000 2.330 204 Q HA 0.623 4.961 4.340 -0.002 0.000 0.269 204 Q C -1.270 174.866 176.000 0.227 0.000 1.022 204 Q CA -0.648 55.286 55.803 0.218 0.000 0.796 204 Q CB 2.033 30.896 28.738 0.209 0.000 1.271 204 Q HN 0.564 nan 8.270 nan 0.000 0.450 205 S N 1.088 116.916 115.700 0.212 0.000 2.532 205 S HA 0.849 5.318 4.470 -0.002 0.000 0.299 205 S C -1.292 173.375 174.600 0.113 0.000 1.105 205 S CA -0.820 57.442 58.200 0.104 0.000 1.018 205 S CB 1.750 64.876 63.200 -0.122 0.000 1.021 205 S HN 0.621 nan 8.310 nan 0.000 0.483 206 A N 3.468 126.326 122.820 0.064 0.000 2.335 206 A HA 0.755 5.073 4.320 -0.002 0.000 0.304 206 A C -0.836 176.749 177.584 0.000 0.000 1.118 206 A CA -0.656 51.416 52.037 0.059 0.000 0.757 206 A CB 0.475 19.526 19.000 0.086 0.000 1.188 206 A HN 0.793 nan 8.150 nan 0.000 0.460 207 L N 2.546 123.735 121.223 -0.057 0.000 2.309 207 L HA 0.743 5.081 4.340 -0.002 0.000 0.282 207 L C 0.477 177.326 176.870 -0.035 0.000 1.036 207 L CA -0.389 54.341 54.840 -0.183 0.000 0.806 207 L CB 1.741 43.411 42.059 -0.649 0.000 1.220 207 L HN 0.896 nan 8.230 nan 0.000 0.429 208 S N 1.630 117.396 115.700 0.111 0.000 2.776 208 S HA 0.687 5.155 4.470 -0.002 0.000 0.292 208 S C -1.240 173.487 174.600 0.212 0.000 1.187 208 S CA -1.148 57.185 58.200 0.222 0.000 0.834 208 S CB 2.578 65.846 63.200 0.112 0.000 1.199 208 S HN 0.380 nan 8.310 nan 0.000 0.514 209 K N 0.914 121.389 120.400 0.125 0.000 2.318 209 K HA 0.467 4.785 4.320 -0.002 0.000 0.249 209 K C -1.671 175.056 176.600 0.211 0.000 0.942 209 K CA -0.520 55.821 56.287 0.090 0.000 0.808 209 K CB 1.854 34.323 32.500 -0.051 0.000 1.189 209 K HN 0.788 nan 8.250 nan 0.000 0.428 210 D N 3.580 124.229 120.400 0.415 0.000 2.339 210 D HA 0.125 4.763 4.640 -0.002 0.000 0.241 210 D C -1.437 174.894 176.300 0.052 0.000 1.183 210 D CA -2.055 52.001 54.000 0.094 0.000 0.859 210 D CB 1.184 41.916 40.800 -0.114 0.000 1.067 210 D HN 0.080 nan 8.370 nan 0.000 0.484 211 P HA -0.103 nan 4.420 nan 0.000 0.221 211 P C 0.265 177.557 177.300 -0.013 0.000 1.145 211 P CA 0.720 63.829 63.100 0.016 0.000 0.795 211 P CB 0.404 32.109 31.700 0.008 0.000 0.775 212 N N -0.277 118.396 118.700 -0.045 0.000 2.235 212 N HA 0.039 4.777 4.740 -0.002 0.000 0.209 212 N C 0.143 175.592 175.510 -0.101 0.000 1.122 212 N CA 0.228 53.242 53.050 -0.060 0.000 0.845 212 N CB 0.231 38.684 38.487 -0.057 0.000 1.004 212 N HN 0.233 nan 8.380 nan 0.000 0.499 213 E N 0.923 121.028 120.200 -0.157 0.000 2.158 213 E HA 0.251 4.600 4.350 -0.002 0.000 0.271 213 E C 0.415 176.929 176.600 -0.143 0.000 0.911 213 E CA -0.345 55.891 56.400 -0.274 0.000 0.767 213 E CB 0.966 30.231 29.700 -0.726 0.000 1.120 213 E HN -0.175 nan 8.360 nan 0.000 0.405 214 K N 3.274 123.626 120.400 -0.081 0.000 2.348 214 K HA 0.218 4.537 4.320 -0.002 0.000 0.194 214 K C 0.276 176.898 176.600 0.038 0.000 1.052 214 K CA 0.009 56.293 56.287 -0.005 0.000 1.004 214 K CB 0.471 32.967 32.500 -0.007 0.000 0.873 214 K HN 0.374 nan 8.250 nan 0.000 0.523 215 R N 1.611 122.128 120.500 0.027 0.000 2.726 215 R HA 0.049 4.388 4.340 -0.002 0.000 0.272 215 R C 0.020 176.454 176.300 0.222 0.000 1.097 215 R CA -0.448 55.710 56.100 0.096 0.000 1.198 215 R CB 0.241 30.587 30.300 0.077 0.000 1.114 215 R HN -0.075 nan 8.270 nan 0.000 0.550 216 D N 1.580 122.133 120.400 0.254 0.000 2.401 216 D HA 0.014 4.652 4.640 -0.002 0.000 0.254 216 D C -0.433 176.162 176.300 0.491 0.000 1.192 216 D CA 0.619 54.840 54.000 0.368 0.000 0.885 216 D CB 0.295 41.306 40.800 0.351 0.000 1.147 216 D HN 0.531 nan 8.370 nan 0.000 0.478 217 H N 1.467 120.553 119.070 0.028 0.000 2.928 217 H HA 0.568 5.123 4.556 -0.002 0.000 0.285 217 H C -1.574 173.124 175.328 -1.050 0.000 1.438 217 H CA -1.128 54.660 56.048 -0.433 0.000 1.176 217 H CB 1.043 30.684 29.762 -0.203 0.000 1.864 217 H HN 0.413 nan 8.280 nan 0.000 0.567 218 M N 1.967 121.018 119.600 -0.915 0.000 2.284 218 M HA 0.403 4.882 4.480 -0.002 0.000 0.281 218 M C -2.183 174.059 176.300 -0.096 0.000 1.083 218 M CA -0.666 54.269 55.300 -0.609 0.000 0.965 218 M CB 2.038 34.216 32.600 -0.704 0.000 1.717 218 M HN 0.375 nan 8.290 nan 0.000 0.479 219 V N 5.105 125.022 119.914 0.006 0.000 2.394 219 V HA 0.588 4.706 4.120 -0.002 0.000 0.282 219 V C -0.904 175.216 176.094 0.044 0.000 1.031 219 V CA -0.677 61.640 62.300 0.028 0.000 0.881 219 V CB 1.516 33.362 31.823 0.039 0.000 0.982 219 V HN 0.744 nan 8.190 nan 0.000 0.451 220 L N 6.532 127.787 121.223 0.054 0.000 2.381 220 L HA 0.748 5.086 4.340 -0.002 0.000 0.274 220 L C -1.186 175.680 176.870 -0.007 0.000 0.988 220 L CA -0.445 54.439 54.840 0.073 0.000 0.824 220 L CB 1.655 43.873 42.059 0.266 0.000 1.263 220 L HN 0.603 nan 8.230 nan 0.000 0.410 221 L N 4.380 125.584 121.223 -0.031 0.000 2.343 221 L HA 0.627 4.966 4.340 -0.002 0.000 0.278 221 L C -0.954 175.851 176.870 -0.110 0.000 0.996 221 L CA 0.106 54.884 54.840 -0.103 0.000 0.831 221 L CB 1.613 43.641 42.059 -0.052 0.000 1.232 221 L HN 0.760 nan 8.230 nan 0.000 0.413 222 E N 3.743 123.811 120.200 -0.221 0.000 2.222 222 E HA 0.529 4.877 4.350 -0.002 0.000 0.267 222 E C -1.713 174.646 176.600 -0.402 0.000 0.884 222 E CA -0.576 55.743 56.400 -0.134 0.000 0.764 222 E CB 1.764 31.456 29.700 -0.013 0.000 1.169 222 E HN 0.485 nan 8.360 nan 0.000 0.413 223 F N 1.763 121.693 119.950 -0.034 0.000 2.495 223 F HA 0.505 5.033 4.527 0.001 0.000 0.327 223 F C -0.513 175.172 175.800 -0.192 0.000 1.103 223 F CA -0.739 57.219 58.000 -0.071 0.000 0.949 223 F CB 1.764 40.746 39.000 -0.030 0.000 1.142 223 F HN 0.098 nan 8.300 nan 0.000 0.457 224 V N 2.158 122.018 119.914 -0.090 0.000 2.612 224 V HA 0.533 4.652 4.120 -0.002 0.000 0.301 224 V C -0.807 175.148 176.094 -0.232 0.000 1.059 224 V CA -0.654 61.410 62.300 -0.394 0.000 0.886 224 V CB 2.161 33.531 31.823 -0.756 0.000 1.007 224 V HN 0.790 nan 8.190 nan 0.000 0.426 225 T N 3.706 118.118 114.554 -0.237 0.000 2.841 225 T HA 0.707 5.056 4.350 -0.002 0.000 0.285 225 T C 0.102 174.604 174.700 -0.330 0.000 0.991 225 T CA -0.275 61.699 62.100 -0.210 0.000 0.966 225 T CB 1.777 70.577 68.868 -0.114 0.000 0.962 225 T HN 0.966 nan 8.240 nan 0.000 0.438 226 A N 2.463 124.979 122.820 -0.507 0.000 2.407 226 A HA 0.846 5.164 4.320 -0.002 0.000 0.248 226 A C 0.386 177.669 177.584 -0.500 0.000 1.082 226 A CA -0.202 51.445 52.037 -0.650 0.000 0.785 226 A CB 0.052 18.244 19.000 -1.346 0.000 1.020 226 A HN 1.223 nan 8.150 nan 0.000 0.489 227 A N -0.073 122.357 122.820 -0.650 0.000 2.529 227 A HA 0.812 5.131 4.320 -0.002 0.000 0.296 227 A C 0.658 177.794 177.584 -0.747 0.000 1.205 227 A CA -0.029 51.613 52.037 -0.659 0.000 0.671 227 A CB 0.170 18.773 19.000 -0.661 0.000 1.301 227 A HN 2.630 nan 8.150 nan 0.000 0.450 228 G N -1.455 107.131 108.800 -0.356 0.000 2.176 228 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.232 228 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.232 228 G C -0.078 174.867 174.900 0.075 0.000 0.986 228 G CA 0.274 45.365 45.100 -0.014 0.000 0.643 228 G HN 1.103 nan 8.290 nan 0.000 0.522 229 I N 2.836 123.440 120.570 0.057 0.000 2.668 229 I HA 0.287 4.455 4.170 -0.002 0.000 0.276 229 I C 1.096 177.351 176.117 0.230 0.000 1.139 229 I CA -0.053 61.312 61.300 0.108 0.000 1.133 229 I CB 1.028 39.055 38.000 0.046 0.000 1.327 229 I HN 0.285 nan 8.210 nan 0.000 0.520 230 T N 0.000 114.636 114.554 0.136 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.126 62.100 0.044 0.000 1.349 230 T CB 0.000 68.880 68.868 0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658