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 3dqc_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 0.000 176.282 176.300 -0.030 0.000 2.045 -2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 -2 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 -1 P HA -0.098 nan 4.420 nan 0.000 0.221 -1 P C 1.535 178.818 177.300 -0.028 0.000 1.145 -1 P CA 0.657 63.742 63.100 -0.024 0.000 0.795 -1 P CB 0.195 31.883 31.700 -0.020 0.000 0.775 0 M N -0.223 119.357 119.600 -0.033 0.000 2.064 0 M HA -0.101 4.377 4.480 -0.004 0.000 0.260 0 M C 1.932 178.204 176.300 -0.045 0.000 1.073 0 M CA 1.820 57.096 55.300 -0.039 0.000 1.124 0 M CB -1.305 31.269 32.600 -0.044 0.000 1.326 0 M HN -0.297 nan 8.290 nan 0.000 0.410 1 V N -0.101 119.780 119.914 -0.055 0.000 2.317 1 V HA -0.327 3.791 4.120 -0.004 0.000 0.251 1 V C 2.607 178.680 176.094 -0.036 0.000 1.065 1 V CA 2.273 64.537 62.300 -0.060 0.000 1.049 1 V CB -1.357 30.424 31.823 -0.070 0.000 0.651 1 V HN 0.749 nan 8.190 nan 0.000 0.450 2 S N -1.080 114.603 115.700 -0.028 0.000 2.387 2 S HA -0.289 4.179 4.470 -0.004 0.000 0.230 2 S C 2.079 176.672 174.600 -0.012 0.000 1.035 2 S CA 2.316 60.506 58.200 -0.018 0.000 1.014 2 S CB -0.238 62.951 63.200 -0.020 0.000 0.836 2 S HN 0.686 nan 8.310 nan 0.000 0.466 3 K N -0.080 120.310 120.400 -0.016 0.000 1.995 3 K HA 0.010 4.328 4.320 -0.004 0.000 0.207 3 K C 2.265 178.867 176.600 0.004 0.000 1.041 3 K CA 1.338 57.614 56.287 -0.018 0.000 0.942 3 K CB -1.034 31.452 32.500 -0.024 0.000 0.731 3 K HN 0.370 nan 8.250 nan 0.000 0.439 4 G N 1.290 110.109 108.800 0.032 0.000 2.402 4 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.216 4 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.216 4 G C 1.406 176.450 174.900 0.241 0.000 1.162 4 G CA 0.926 46.101 45.100 0.124 0.000 0.777 4 G HN 0.633 nan 8.290 nan 0.000 0.539 5 E N 0.516 120.791 120.200 0.126 0.000 2.049 5 E HA -0.250 4.098 4.350 -0.004 0.000 0.198 5 E C 2.197 178.899 176.600 0.170 0.000 1.007 5 E CA 1.486 57.970 56.400 0.140 0.000 0.809 5 E CB -0.317 29.404 29.700 0.034 0.000 0.749 5 E HN 0.581 nan 8.360 nan 0.000 0.450 6 E N -0.076 120.166 120.200 0.071 0.000 2.267 6 E HA -0.168 4.180 4.350 -0.004 0.000 0.197 6 E C 2.115 178.691 176.600 -0.040 0.000 0.998 6 E CA 0.600 57.009 56.400 0.015 0.000 0.830 6 E CB -0.032 29.654 29.700 -0.023 0.000 0.751 6 E HN 0.365 nan 8.360 nan 0.000 0.491 7 L N -0.714 120.452 121.223 -0.095 0.000 2.376 7 L HA -0.080 4.258 4.340 -0.004 0.000 0.219 7 L C 1.000 177.602 176.870 -0.446 0.000 1.133 7 L CA 0.608 55.208 54.840 -0.400 0.000 0.816 7 L CB 0.097 41.761 42.059 -0.657 0.000 0.933 7 L HN 0.131 nan 8.230 nan 0.000 0.449 8 F N -1.848 118.143 119.950 0.068 0.000 2.654 8 F HA 0.050 4.576 4.527 -0.002 0.000 0.303 8 F C 2.190 178.067 175.800 0.128 0.000 1.099 8 F CA 0.169 58.255 58.000 0.144 0.000 1.270 8 F CB -0.061 38.993 39.000 0.090 0.000 1.024 8 F HN -0.004 nan 8.300 nan 0.000 0.548 9 T N -2.743 111.913 114.554 0.170 0.000 2.904 9 T HA 0.211 4.558 4.350 -0.004 0.000 0.267 9 T C 1.319 176.092 174.700 0.123 0.000 1.059 9 T CA 0.939 63.111 62.100 0.121 0.000 1.137 9 T CB -0.252 68.653 68.868 0.062 0.000 0.879 9 T HN 0.189 nan 8.240 nan 0.000 0.467 10 G N 0.531 109.407 108.800 0.127 0.000 3.122 10 G HA2 0.563 4.521 3.960 -0.004 0.000 0.180 10 G HA3 0.563 4.521 3.960 -0.004 0.000 0.180 10 G C -1.111 173.880 174.900 0.152 0.000 1.279 10 G CA -0.654 44.521 45.100 0.125 0.000 0.987 10 G HN 0.236 nan 8.290 nan 0.000 0.589 11 V N 0.516 120.496 119.914 0.110 0.000 2.488 11 V HA 0.374 4.492 4.120 -0.004 0.000 0.277 11 V C -0.122 176.023 176.094 0.085 0.000 1.046 11 V CA -0.300 62.049 62.300 0.082 0.000 0.986 11 V CB 0.993 32.839 31.823 0.037 0.000 0.989 11 V HN 0.342 nan 8.190 nan 0.000 0.475 12 V N 8.318 128.296 119.914 0.107 0.000 2.417 12 V HA 0.405 4.523 4.120 -0.004 0.000 0.291 12 V C -2.073 174.057 176.094 0.060 0.000 1.024 12 V CA -1.846 60.553 62.300 0.164 0.000 0.861 12 V CB 2.037 34.114 31.823 0.422 0.000 0.985 12 V HN 0.741 nan 8.190 nan 0.000 0.436 13 P HA 0.381 nan 4.420 nan 0.000 0.275 13 P C -0.879 176.432 177.300 0.017 0.000 1.228 13 P CA -0.022 63.080 63.100 0.003 0.000 0.786 13 P CB 1.236 32.942 31.700 0.010 0.000 0.927 14 I N 1.939 122.485 120.570 -0.039 0.000 2.608 14 I HA 0.395 4.563 4.170 -0.004 0.000 0.295 14 I C -0.417 175.675 176.117 -0.041 0.000 1.049 14 I CA -1.094 60.194 61.300 -0.019 0.000 1.063 14 I CB 2.099 40.069 38.000 -0.050 0.000 1.248 14 I HN 0.145 nan 8.210 nan 0.000 0.424 15 L N 6.721 127.938 121.223 -0.011 0.000 2.385 15 L HA 0.680 5.018 4.340 -0.004 0.000 0.273 15 L C -1.059 175.830 176.870 0.031 0.000 0.990 15 L CA -0.532 54.300 54.840 -0.012 0.000 0.821 15 L CB 1.935 43.993 42.059 -0.001 0.000 1.279 15 L HN 0.296 nan 8.230 nan 0.000 0.412 16 V N 4.281 124.222 119.914 0.045 0.000 2.540 16 V HA 0.659 4.777 4.120 -0.004 0.000 0.302 16 V C -0.844 175.342 176.094 0.153 0.000 1.035 16 V CA -0.651 61.740 62.300 0.152 0.000 0.873 16 V CB 1.927 33.930 31.823 0.300 0.000 0.992 16 V HN 0.713 nan 8.190 nan 0.000 0.428 17 E N 4.727 125.030 120.200 0.171 0.000 2.246 17 E HA 0.563 4.910 4.350 -0.004 0.000 0.266 17 E C -1.296 175.416 176.600 0.186 0.000 0.880 17 E CA -0.525 55.969 56.400 0.156 0.000 0.762 17 E CB 3.247 33.005 29.700 0.095 0.000 1.180 17 E HN 0.584 nan 8.360 nan 0.000 0.416 18 L N 2.298 123.649 121.223 0.213 0.000 2.409 18 L HA 0.477 4.815 4.340 -0.004 0.000 0.272 18 L C -1.424 175.482 176.870 0.059 0.000 0.980 18 L CA -0.600 54.351 54.840 0.184 0.000 0.826 18 L CB 1.615 43.889 42.059 0.358 0.000 1.268 18 L HN 0.242 nan 8.230 nan 0.000 0.407 19 D N 3.757 124.125 120.400 -0.053 0.000 2.256 19 D HA 0.645 5.283 4.640 -0.004 0.000 0.240 19 D C -0.305 175.774 176.300 -0.367 0.000 1.062 19 D CA 0.046 53.942 54.000 -0.172 0.000 0.832 19 D CB 2.221 42.956 40.800 -0.108 0.000 1.135 19 D HN 0.722 nan 8.370 nan 0.000 0.484 20 G N 0.761 109.107 108.800 -0.756 0.000 2.524 20 G HA2 0.485 4.443 3.960 -0.004 0.000 0.310 20 G HA3 0.485 4.443 3.960 -0.004 0.000 0.310 20 G C -1.410 172.942 174.900 -0.913 0.000 1.279 20 G CA -0.521 43.867 45.100 -1.186 0.000 0.974 20 G HN 0.287 nan 8.290 nan 0.000 0.484 21 D N 0.787 120.902 120.400 -0.475 0.000 2.602 21 D HA 0.383 5.021 4.640 -0.004 0.000 0.245 21 D C -1.145 175.154 176.300 -0.001 0.000 1.325 21 D CA -0.288 53.614 54.000 -0.163 0.000 0.952 21 D CB 1.801 42.536 40.800 -0.110 0.000 1.317 21 D HN 0.203 nan 8.370 nan 0.000 0.577 22 V N 4.436 124.447 119.914 0.162 0.000 2.378 22 V HA 0.327 4.445 4.120 -0.004 0.000 0.288 22 V C 0.416 176.651 176.094 0.235 0.000 1.016 22 V CA -0.861 61.557 62.300 0.198 0.000 0.840 22 V CB 1.138 33.023 31.823 0.104 0.000 0.994 22 V HN 0.683 nan 8.190 nan 0.000 0.431 23 N N 3.783 122.624 118.700 0.235 0.000 2.696 23 N HA -0.227 4.511 4.740 -0.004 0.000 0.249 23 N C 1.189 176.690 175.510 -0.015 0.000 1.090 23 N CA 1.792 54.941 53.050 0.167 0.000 0.716 23 N CB -1.002 37.641 38.487 0.260 0.000 1.020 23 N HN 1.502 nan 8.380 nan 0.000 0.548 24 G N -1.775 107.009 108.800 -0.026 0.000 2.159 24 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.256 24 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.256 24 G C -0.327 174.461 174.900 -0.185 0.000 0.977 24 G CA 0.366 45.400 45.100 -0.110 0.000 0.652 24 G HN 0.693 nan 8.290 nan 0.000 0.531 25 H N 1.485 120.588 119.070 0.056 0.000 2.911 25 H HA 0.281 4.835 4.556 -0.003 0.000 0.273 25 H C 0.661 176.085 175.328 0.160 0.000 1.157 25 H CA 0.148 56.245 56.048 0.082 0.000 1.402 25 H CB 0.437 30.229 29.762 0.050 0.000 1.463 25 H HN 0.375 nan 8.280 nan 0.000 0.475 26 K N 3.662 124.170 120.400 0.180 0.000 2.218 26 K HA 0.366 4.684 4.320 -0.004 0.000 0.276 26 K C -0.321 176.423 176.600 0.241 0.000 1.022 26 K CA -0.234 56.114 56.287 0.101 0.000 0.946 26 K CB 0.898 33.408 32.500 0.017 0.000 1.000 26 K HN 0.401 nan 8.250 nan 0.000 0.468 27 F N -2.525 117.416 119.950 -0.014 0.000 2.719 27 F HA 0.476 5.001 4.527 -0.004 0.000 0.309 27 F C -1.226 174.577 175.800 0.006 0.000 1.138 27 F CA -1.038 56.955 58.000 -0.012 0.000 0.943 27 F CB 1.280 40.249 39.000 -0.052 0.000 1.304 27 F HN 0.231 nan 8.300 nan 0.000 0.445 28 S N 1.236 117.049 115.700 0.188 0.000 2.521 28 S HA 0.829 5.297 4.470 -0.004 0.000 0.295 28 S C -1.295 173.462 174.600 0.262 0.000 1.098 28 S CA -0.781 57.505 58.200 0.143 0.000 0.999 28 S CB 1.996 65.249 63.200 0.088 0.000 1.034 28 S HN 0.639 nan 8.310 nan 0.000 0.483 29 V N 2.258 122.346 119.914 0.290 0.000 2.588 29 V HA 0.589 4.707 4.120 -0.004 0.000 0.304 29 V C -0.360 175.893 176.094 0.265 0.000 1.042 29 V CA -0.610 61.905 62.300 0.357 0.000 0.877 29 V CB 2.111 34.265 31.823 0.550 0.000 0.996 29 V HN 0.879 nan 8.190 nan 0.000 0.425 30 S N 2.303 118.132 115.700 0.214 0.000 2.472 30 S HA 0.840 5.307 4.470 -0.004 0.000 0.303 30 S C 0.195 174.838 174.600 0.072 0.000 1.099 30 S CA -0.496 57.782 58.200 0.129 0.000 1.077 30 S CB 1.818 65.064 63.200 0.076 0.000 1.031 30 S HN 1.113 nan 8.310 nan 0.000 0.487 31 G N 1.438 110.227 108.800 -0.019 0.000 2.524 31 G HA2 0.690 4.648 3.960 -0.004 0.000 0.310 31 G HA3 0.690 4.648 3.960 -0.004 0.000 0.310 31 G C -1.441 173.286 174.900 -0.288 0.000 1.279 31 G CA -0.655 44.241 45.100 -0.340 0.000 0.974 31 G HN 0.594 nan 8.290 nan 0.000 0.484 32 E N -0.418 119.560 120.200 -0.369 0.000 2.340 32 E HA 0.719 5.067 4.350 -0.004 0.000 0.273 32 E C -0.023 176.404 176.600 -0.288 0.000 0.891 32 E CA -0.721 55.532 56.400 -0.246 0.000 0.757 32 E CB 2.772 32.372 29.700 -0.167 0.000 1.231 32 E HN 0.948 nan 8.360 nan 0.000 0.439 33 G N 1.233 109.905 108.800 -0.214 0.000 2.360 33 G HA2 0.293 4.251 3.960 -0.004 0.000 0.276 33 G HA3 0.293 4.251 3.960 -0.004 0.000 0.276 33 G C -1.753 173.038 174.900 -0.182 0.000 1.256 33 G CA -0.667 44.306 45.100 -0.211 0.000 0.890 33 G HN 0.571 nan 8.290 nan 0.000 0.486 34 E N -1.019 119.050 120.200 -0.218 0.000 2.372 34 E HA 0.611 4.959 4.350 -0.004 0.000 0.279 34 E C -0.508 175.853 176.600 -0.399 0.000 0.946 34 E CA -0.834 55.421 56.400 -0.241 0.000 0.769 34 E CB 1.947 31.556 29.700 -0.152 0.000 1.230 34 E HN 1.210 nan 8.360 nan 0.000 0.442 35 G N 0.704 109.104 108.800 -0.666 0.000 2.448 35 G HA2 0.464 4.422 3.960 -0.004 0.000 0.324 35 G HA3 0.464 4.422 3.960 -0.004 0.000 0.324 35 G C -1.381 173.284 174.900 -0.391 0.000 1.203 35 G CA -0.465 44.029 45.100 -1.010 0.000 0.954 35 G HN 0.458 nan 8.290 nan 0.000 0.480 36 D N 1.092 121.436 120.400 -0.093 0.000 2.375 36 D HA 0.433 5.071 4.640 -0.004 0.000 0.259 36 D C 1.124 177.585 176.300 0.268 0.000 1.235 36 D CA -0.199 53.908 54.000 0.178 0.000 0.924 36 D CB 1.248 42.177 40.800 0.215 0.000 1.143 36 D HN 0.351 nan 8.370 nan 0.000 0.529 37 A N 2.183 125.253 122.820 0.418 0.000 2.070 37 A HA -0.107 4.211 4.320 -0.004 0.000 0.220 37 A C 1.959 179.603 177.584 0.100 0.000 1.159 37 A CA 1.437 53.665 52.037 0.319 0.000 0.656 37 A CB -0.296 18.901 19.000 0.328 0.000 0.800 37 A HN 0.525 nan 8.150 nan 0.000 0.453 38 T N -0.938 113.610 114.554 -0.009 0.000 2.759 38 T HA -0.164 4.183 4.350 -0.004 0.000 0.269 38 T C 1.021 175.341 174.700 -0.633 0.000 1.042 38 T CA 1.808 63.691 62.100 -0.360 0.000 1.140 38 T CB -0.424 68.125 68.868 -0.532 0.000 0.864 38 T HN 0.693 nan 8.240 nan 0.000 0.455 39 Y N 0.133 120.502 120.300 0.116 0.000 2.524 39 Y HA 0.463 5.009 4.550 -0.006 0.000 0.266 39 Y C 1.719 177.715 175.900 0.160 0.000 1.180 39 Y CA -0.661 57.518 58.100 0.132 0.000 1.244 39 Y CB -0.306 38.246 38.460 0.154 0.000 1.125 39 Y HN 0.229 nan 8.280 nan 0.000 0.524 40 G N 1.445 110.343 108.800 0.163 0.000 2.258 40 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.274 40 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.274 40 G C 0.123 175.069 174.900 0.077 0.000 1.021 40 G CA 0.646 45.814 45.100 0.114 0.000 0.798 40 G HN 0.437 nan 8.290 nan 0.000 0.507 41 K N -0.368 120.066 120.400 0.058 0.000 2.244 41 K HA 0.737 5.055 4.320 -0.004 0.000 0.260 41 K C -0.464 175.978 176.600 -0.262 0.000 0.951 41 K CA -1.112 55.050 56.287 -0.209 0.000 0.826 41 K CB 0.824 33.260 32.500 -0.107 0.000 1.108 41 K HN 0.038 nan 8.250 nan 0.000 0.433 42 L N 2.855 123.862 121.223 -0.359 0.000 2.386 42 L HA 0.503 4.841 4.340 -0.004 0.000 0.271 42 L C -0.643 176.056 176.870 -0.285 0.000 0.993 42 L CA -0.551 54.106 54.840 -0.305 0.000 0.819 42 L CB 1.917 43.865 42.059 -0.186 0.000 1.294 42 L HN 0.675 nan 8.230 nan 0.000 0.414 43 T N 3.951 118.356 114.554 -0.249 0.000 2.840 43 T HA 0.833 5.181 4.350 -0.004 0.000 0.287 43 T C -0.543 174.030 174.700 -0.212 0.000 0.991 43 T CA -0.337 61.643 62.100 -0.200 0.000 0.964 43 T CB 0.904 69.666 68.868 -0.176 0.000 0.954 43 T HN 0.320 nan 8.240 nan 0.000 0.438 44 L N 2.483 123.576 121.223 -0.217 0.000 2.409 44 L HA 0.648 4.986 4.340 -0.004 0.000 0.262 44 L C -0.481 176.113 176.870 -0.460 0.000 0.992 44 L CA -0.978 53.625 54.840 -0.396 0.000 0.817 44 L CB 2.676 44.447 42.059 -0.480 0.000 1.350 44 L HN 0.358 nan 8.230 nan 0.000 0.411 45 K N 2.082 122.126 120.400 -0.592 0.000 2.426 45 K HA 0.614 4.931 4.320 -0.004 0.000 0.254 45 K C -1.838 174.374 176.600 -0.648 0.000 0.936 45 K CA -0.434 55.576 56.287 -0.461 0.000 0.801 45 K CB 1.347 33.706 32.500 -0.235 0.000 1.139 45 K HN 0.311 nan 8.250 nan 0.000 0.424 46 F N 4.323 124.136 119.950 -0.229 0.000 2.480 46 F HA 0.532 5.057 4.527 -0.005 0.000 0.329 46 F C 0.075 175.788 175.800 -0.144 0.000 1.091 46 F CA -0.804 57.038 58.000 -0.263 0.000 0.972 46 F CB 1.440 40.165 39.000 -0.458 0.000 1.150 46 F HN 0.240 nan 8.300 nan 0.000 0.467 47 I N 2.139 122.842 120.570 0.220 0.000 2.466 47 I HA 0.225 4.393 4.170 -0.004 0.000 0.289 47 I C -0.910 175.457 176.117 0.416 0.000 1.026 47 I CA -0.678 60.786 61.300 0.273 0.000 1.078 47 I CB 1.874 39.951 38.000 0.129 0.000 1.249 47 I HN 0.556 nan 8.210 nan 0.000 0.429 48 C N 5.088 124.710 119.300 0.536 0.000 2.610 48 C HA 0.142 4.600 4.460 -0.004 0.000 0.382 48 C C 1.857 176.992 174.990 0.243 0.000 1.287 48 C CA 0.092 59.338 59.018 0.380 0.000 1.640 48 C CB -0.955 26.972 27.740 0.311 0.000 2.335 48 C HN 0.953 nan 8.230 nan 0.000 0.577 49 T N 0.359 115.033 114.554 0.199 0.000 3.107 49 T HA -0.024 4.324 4.350 -0.004 0.000 0.249 49 T C 1.114 175.881 174.700 0.113 0.000 1.096 49 T CA 0.960 63.142 62.100 0.135 0.000 1.012 49 T CB -0.295 68.641 68.868 0.114 0.000 0.977 49 T HN 0.806 nan 8.240 nan 0.000 0.527 50 T N -2.126 112.505 114.554 0.129 0.000 3.134 50 T HA 0.626 4.974 4.350 -0.004 0.000 0.260 50 T C 1.283 176.038 174.700 0.093 0.000 1.027 50 T CA 0.104 62.268 62.100 0.107 0.000 0.913 50 T CB 0.100 69.043 68.868 0.126 0.000 1.046 50 T HN 0.845 nan 8.240 nan 0.000 0.553 51 G N 1.771 110.628 108.800 0.094 0.000 2.545 51 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.211 51 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.211 51 G C -0.867 174.076 174.900 0.072 0.000 1.167 51 G CA -0.517 44.628 45.100 0.075 0.000 1.151 51 G HN 0.593 nan 8.290 nan 0.000 0.581 52 K N 0.438 120.856 120.400 0.029 0.000 2.276 52 K HA 0.559 4.877 4.320 -0.004 0.000 0.283 52 K C 0.070 176.620 176.600 -0.085 0.000 1.044 52 K CA -0.650 55.629 56.287 -0.012 0.000 0.944 52 K CB 0.891 33.363 32.500 -0.048 0.000 1.012 52 K HN 0.577 nan 8.250 nan 0.000 0.472 53 L N 7.660 128.782 121.223 -0.168 0.000 2.410 53 L HA 0.190 4.527 4.340 -0.004 0.000 0.273 53 L C -1.939 174.693 176.870 -0.395 0.000 1.144 53 L CA -1.148 53.416 54.840 -0.461 0.000 0.863 53 L CB 0.972 42.499 42.059 -0.886 0.000 1.140 53 L HN 0.644 nan 8.230 nan 0.000 0.463 54 P HA 0.028 nan 4.420 nan 0.000 0.245 54 P C -0.488 176.463 177.300 -0.581 0.000 1.206 54 P CA 0.416 63.275 63.100 -0.403 0.000 0.781 54 P CB 0.045 31.513 31.700 -0.388 0.000 0.994 55 V N -5.281 114.192 119.914 -0.736 0.000 3.074 55 V HA 0.733 4.851 4.120 -0.004 0.000 0.314 55 V C -3.064 172.652 176.094 -0.630 0.000 1.117 55 V CA -3.375 58.463 62.300 -0.770 0.000 1.014 55 V CB 1.523 32.963 31.823 -0.639 0.000 1.057 55 V HN -0.345 nan 8.190 nan 0.000 0.438 56 P HA 0.174 nan 4.420 nan 0.000 0.267 56 P C 0.053 177.295 177.300 -0.097 0.000 1.205 56 P CA 0.219 63.211 63.100 -0.181 0.000 0.765 56 P CB 0.318 31.944 31.700 -0.124 0.000 0.828 57 W N 4.539 125.895 121.300 0.093 0.000 2.290 57 W HA -0.201 4.456 4.660 -0.005 0.000 0.318 57 W C -0.631 175.968 176.519 0.134 0.000 1.248 57 W CA 1.592 59.033 57.345 0.160 0.000 1.263 57 W CB -2.627 27.027 29.460 0.323 0.000 1.147 57 W HN 0.526 nan 8.180 nan 0.000 0.494 58 P HA -0.220 nan 4.420 nan 0.000 0.217 58 P C 1.633 179.114 177.300 0.302 0.000 1.148 58 P CA 3.019 66.329 63.100 0.351 0.000 0.828 58 P CB -0.554 31.303 31.700 0.261 0.000 0.783 59 T N -3.648 110.936 114.554 0.050 0.000 2.962 59 T HA -0.045 4.303 4.350 -0.004 0.000 0.270 59 T C 1.514 176.392 174.700 0.297 0.000 1.088 59 T CA 0.891 63.045 62.100 0.092 0.000 1.127 59 T CB -1.019 67.836 68.868 -0.022 0.000 0.883 59 T HN 0.078 nan 8.240 nan 0.000 0.493 60 L N 0.404 121.697 121.223 0.116 0.000 2.585 60 L HA 0.238 4.576 4.340 -0.004 0.000 0.226 60 L C 2.506 179.241 176.870 -0.226 0.000 1.113 60 L CA -0.156 54.556 54.840 -0.214 0.000 0.876 60 L CB -0.165 41.534 42.059 -0.600 0.000 1.072 60 L HN 0.109 nan 8.230 nan 0.000 0.468 61 V N 0.559 120.529 119.914 0.093 0.000 2.255 61 V HA -0.329 3.789 4.120 -0.004 0.000 0.247 61 V C 2.792 178.911 176.094 0.042 0.000 1.051 61 V CA 2.745 65.080 62.300 0.059 0.000 1.018 61 V CB -0.945 30.793 31.823 -0.141 0.000 0.641 61 V HN 0.682 nan 8.190 nan 0.000 0.445 62 T N -2.938 111.693 114.554 0.128 0.000 2.788 62 T HA -0.232 4.115 4.350 -0.004 0.000 0.268 62 T C 1.780 176.558 174.700 0.131 0.000 1.044 62 T CA 2.095 64.279 62.100 0.140 0.000 1.139 62 T CB -0.776 68.287 68.868 0.325 0.000 0.867 62 T HN 0.465 nan 8.240 nan 0.000 0.454 63 T N 1.507 116.091 114.554 0.050 0.000 2.737 63 T HA 0.158 4.506 4.350 -0.004 0.000 0.265 63 T C 0.604 175.326 174.700 0.036 0.000 1.038 63 T CA 0.586 62.671 62.100 -0.025 0.000 1.144 63 T CB -0.483 68.265 68.868 -0.199 0.000 0.866 63 T HN 0.283 nan 8.240 nan 0.000 0.434 69 M N -0.685 118.914 119.600 -0.002 0.000 2.476 69 M HA -0.120 4.358 4.480 -0.004 0.000 0.262 69 M C 2.358 178.408 176.300 -0.417 0.000 1.079 69 M CA 1.437 56.514 55.300 -0.373 0.000 1.104 69 M CB -0.407 31.550 32.600 -1.072 0.000 1.409 69 M HN 0.799 nan 8.290 nan 0.000 0.467 70 C N -0.600 118.578 119.300 -0.204 0.000 2.400 70 C HA -0.130 4.328 4.460 -0.004 0.000 0.291 70 C C 1.849 176.410 174.990 -0.715 0.000 1.372 70 C CA 0.127 58.894 59.018 -0.418 0.000 1.800 70 C CB -2.010 25.437 27.740 -0.488 0.000 1.869 70 C HN 0.401 nan 8.230 nan 0.000 0.533 71 F N 1.739 121.624 119.950 -0.109 0.000 2.693 71 F HA 0.506 5.030 4.527 -0.005 0.000 0.303 71 F C 1.752 177.515 175.800 -0.062 0.000 1.097 71 F CA -0.307 57.664 58.000 -0.047 0.000 1.330 71 F CB -0.787 38.233 39.000 0.033 0.000 1.067 71 F HN 0.217 nan 8.300 nan 0.000 0.565 72 A N 1.216 124.054 122.820 0.029 0.000 2.555 72 A HA 0.094 4.412 4.320 -0.004 0.000 0.233 72 A C 0.829 178.446 177.584 0.055 0.000 1.060 72 A CA -0.256 51.766 52.037 -0.025 0.000 0.759 72 A CB 0.001 18.979 19.000 -0.037 0.000 0.995 72 A HN 0.416 nan 8.150 nan 0.000 0.506 73 R N 2.213 122.689 120.500 -0.041 0.000 2.205 73 R HA 0.323 4.661 4.340 -0.004 0.000 0.342 73 R C -1.611 174.632 176.300 -0.095 0.000 1.058 73 R CA -0.198 55.891 56.100 -0.017 0.000 0.904 73 R CB 0.029 30.311 30.300 -0.030 0.000 1.089 73 R HN 0.660 nan 8.270 nan 0.000 0.471 74 Y N 5.883 126.125 120.300 -0.097 0.000 2.336 74 Y HA 0.259 4.810 4.550 0.001 0.000 0.335 74 Y C -1.663 174.150 175.900 -0.145 0.000 1.046 74 Y CA -2.209 55.812 58.100 -0.132 0.000 1.198 74 Y CB 0.855 39.236 38.460 -0.132 0.000 1.182 74 Y HN 0.584 nan 8.280 nan 0.000 0.502 75 P HA -0.043 nan 4.420 nan 0.000 0.268 75 P C 0.479 177.712 177.300 -0.112 0.000 1.208 75 P CA 0.089 63.122 63.100 -0.111 0.000 0.777 75 P CB 0.851 32.450 31.700 -0.167 0.000 0.875 76 D N 1.107 121.493 120.400 -0.024 0.000 2.133 76 D HA -0.290 4.348 4.640 -0.004 0.000 0.192 76 D C 1.575 177.869 176.300 -0.009 0.000 1.001 76 D CA 1.557 55.557 54.000 -0.001 0.000 0.844 76 D CB -0.262 40.560 40.800 0.038 0.000 0.944 76 D HN 0.590 nan 8.370 nan 0.000 0.447 77 H N -0.644 118.432 119.070 0.012 0.000 2.543 77 H HA -0.047 4.506 4.556 -0.006 0.000 0.286 77 H C 1.397 176.749 175.328 0.039 0.000 1.037 77 H CA 0.803 56.862 56.048 0.018 0.000 1.250 77 H CB -0.366 29.408 29.762 0.019 0.000 1.373 77 H HN 0.350 nan 8.280 nan 0.000 0.580 78 M N 0.274 119.675 119.600 -0.331 0.000 2.313 78 M HA 0.101 4.579 4.480 -0.004 0.000 0.273 78 M C 1.323 177.580 176.300 -0.072 0.000 1.049 78 M CA -0.195 55.017 55.300 -0.146 0.000 1.004 78 M CB 0.574 33.031 32.600 -0.240 0.000 1.461 78 M HN -0.034 nan 8.290 nan 0.000 0.514 79 K N 0.862 121.191 120.400 -0.119 0.000 2.160 79 K HA -0.176 4.141 4.320 -0.004 0.000 0.206 79 K C 1.372 177.808 176.600 -0.274 0.000 1.047 79 K CA 1.416 57.603 56.287 -0.166 0.000 0.930 79 K CB -0.310 32.122 32.500 -0.113 0.000 0.720 79 K HN 0.486 nan 8.250 nan 0.000 0.450 80 Q N -0.171 119.419 119.800 -0.349 0.000 2.515 80 Q HA -0.076 4.262 4.340 -0.004 0.000 0.212 80 Q C 0.670 176.305 176.000 -0.609 0.000 0.970 80 Q CA 0.661 56.195 55.803 -0.449 0.000 0.941 80 Q CB 0.116 28.601 28.738 -0.422 0.000 0.998 80 Q HN 0.402 nan 8.270 nan 0.000 0.518 81 H N -1.209 117.756 119.070 -0.175 0.000 2.592 81 H HA 0.129 4.683 4.556 -0.003 0.000 0.279 81 H C -0.363 174.767 175.328 -0.330 0.000 1.089 81 H CA -0.064 55.874 56.048 -0.182 0.000 1.150 81 H CB 0.479 30.122 29.762 -0.199 0.000 1.575 81 H HN 0.078 nan 8.280 nan 0.000 0.547 82 D N 0.944 121.039 120.400 -0.508 0.000 2.524 82 D HA -0.044 4.593 4.640 -0.004 0.000 0.222 82 D C 1.097 177.175 176.300 -0.371 0.000 1.142 82 D CA -0.569 52.930 54.000 -0.835 0.000 0.973 82 D CB -0.376 39.777 40.800 -1.079 0.000 1.025 82 D HN 0.030 nan 8.370 nan 0.000 0.519 83 F N 3.176 122.858 119.950 -0.448 0.000 2.091 83 F HA -0.232 4.292 4.527 -0.004 0.000 0.299 83 F C 1.199 176.745 175.800 -0.423 0.000 1.103 83 F CA 1.630 59.325 58.000 -0.509 0.000 1.228 83 F CB -0.290 38.214 39.000 -0.827 0.000 0.984 83 F HN 0.238 nan 8.300 nan 0.000 0.477 84 F N 0.845 120.673 119.950 -0.204 0.000 2.134 84 F HA -0.139 4.386 4.527 -0.004 0.000 0.299 84 F C 2.381 178.055 175.800 -0.212 0.000 1.097 84 F CA 1.741 59.602 58.000 -0.232 0.000 1.264 84 F CB -0.975 37.994 39.000 -0.053 0.000 1.001 84 F HN -0.110 nan 8.300 nan 0.000 0.479 85 K N 0.066 120.381 120.400 -0.142 0.000 2.103 85 K HA -0.102 4.216 4.320 -0.004 0.000 0.204 85 K C 2.353 178.920 176.600 -0.057 0.000 1.052 85 K CA 1.389 57.581 56.287 -0.158 0.000 0.945 85 K CB -0.413 31.932 32.500 -0.259 0.000 0.722 85 K HN 0.299 nan 8.250 nan 0.000 0.443 86 S N 1.245 116.830 115.700 -0.192 0.000 2.399 86 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 86 S C 2.214 176.713 174.600 -0.168 0.000 1.022 86 S CA 1.036 59.131 58.200 -0.176 0.000 0.983 86 S CB -0.197 62.877 63.200 -0.211 0.000 0.803 86 S HN 0.270 nan 8.310 nan 0.000 0.480 87 A N 1.504 124.157 122.820 -0.278 0.000 2.121 87 A HA 0.253 4.571 4.320 -0.004 0.000 0.218 87 A C 1.243 178.838 177.584 0.019 0.000 1.154 87 A CA 0.645 52.585 52.037 -0.161 0.000 0.679 87 A CB -0.502 18.361 19.000 -0.229 0.000 0.795 87 A HN 0.563 nan 8.150 nan 0.000 0.458 88 M N -0.411 119.251 119.600 0.104 0.000 2.247 88 M HA 0.201 4.679 4.480 -0.004 0.000 0.326 88 M C -1.655 174.718 176.300 0.123 0.000 1.134 88 M CA -2.203 53.222 55.300 0.208 0.000 1.136 88 M CB -0.054 32.830 32.600 0.473 0.000 1.454 88 M HN -0.049 nan 8.290 nan 0.000 0.467 89 P HA -0.017 nan 4.420 nan 0.000 0.241 89 P C 0.361 177.769 177.300 0.180 0.000 1.191 89 P CA 1.020 64.252 63.100 0.220 0.000 0.771 89 P CB 0.203 31.932 31.700 0.047 0.000 0.929 90 E N 0.276 120.534 120.200 0.096 0.000 2.204 90 E HA 0.177 4.525 4.350 -0.004 0.000 0.194 90 E C 1.404 178.033 176.600 0.048 0.000 0.989 90 E CA 1.059 57.498 56.400 0.066 0.000 0.824 90 E CB -0.678 29.050 29.700 0.046 0.000 0.756 90 E HN 0.321 nan 8.360 nan 0.000 0.477 91 G N -0.463 108.364 108.800 0.045 0.000 2.582 91 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.222 91 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.222 91 G C -1.018 173.904 174.900 0.036 0.000 1.311 91 G CA -0.505 44.566 45.100 -0.048 0.000 0.915 91 G HN 0.263 nan 8.290 nan 0.000 0.528 92 Y N -3.181 117.170 120.300 0.085 0.000 2.615 92 Y HA 0.768 5.316 4.550 -0.004 0.000 0.341 92 Y C -0.152 175.842 175.900 0.155 0.000 1.089 92 Y CA -1.589 56.593 58.100 0.137 0.000 1.049 92 Y CB 1.058 39.648 38.460 0.217 0.000 1.296 92 Y HN 0.767 nan 8.280 nan 0.000 0.470 93 V N 2.532 122.697 119.914 0.417 0.000 2.432 93 V HA 0.314 4.432 4.120 -0.004 0.000 0.275 93 V C -0.433 175.912 176.094 0.417 0.000 1.043 93 V CA -0.454 62.035 62.300 0.316 0.000 0.925 93 V CB 1.053 32.994 31.823 0.196 0.000 0.985 93 V HN 0.819 nan 8.190 nan 0.000 0.466 94 Q N 3.944 123.975 119.800 0.385 0.000 2.368 94 Q HA 0.439 4.776 4.340 -0.004 0.000 0.263 94 Q C -0.675 175.453 176.000 0.214 0.000 1.009 94 Q CA -0.417 55.586 55.803 0.333 0.000 0.818 94 Q CB 1.261 30.245 28.738 0.410 0.000 1.239 94 Q HN 0.799 nan 8.270 nan 0.000 0.464 95 E N 3.015 123.317 120.200 0.170 0.000 2.202 95 E HA 0.548 4.896 4.350 -0.004 0.000 0.272 95 E C -0.844 175.825 176.600 0.114 0.000 0.951 95 E CA -0.777 55.696 56.400 0.121 0.000 0.813 95 E CB 1.709 31.466 29.700 0.095 0.000 1.151 95 E HN 0.406 nan 8.360 nan 0.000 0.398 96 R N 0.840 121.387 120.500 0.079 0.000 2.740 96 R HA 0.495 4.833 4.340 -0.004 0.000 0.273 96 R C -1.122 175.167 176.300 -0.018 0.000 0.998 96 R CA -0.823 55.307 56.100 0.050 0.000 0.900 96 R CB 2.395 32.720 30.300 0.042 0.000 1.223 96 R HN 0.428 nan 8.270 nan 0.000 0.466 97 T N 2.438 116.953 114.554 -0.065 0.000 2.812 97 T HA 0.523 4.871 4.350 -0.004 0.000 0.282 97 T C -0.076 174.390 174.700 -0.391 0.000 0.990 97 T CA -0.487 61.449 62.100 -0.273 0.000 0.960 97 T CB 1.030 69.663 68.868 -0.391 0.000 0.948 97 T HN 0.318 nan 8.240 nan 0.000 0.438 98 I N 3.663 123.935 120.570 -0.497 0.000 2.355 98 I HA 0.391 4.559 4.170 -0.004 0.000 0.288 98 I C -0.869 174.852 176.117 -0.659 0.000 0.999 98 I CA -0.750 60.151 61.300 -0.665 0.000 1.163 98 I CB 0.922 38.447 38.000 -0.792 0.000 1.316 98 I HN 0.558 nan 8.210 nan 0.000 0.454 99 F N 6.101 125.832 119.950 -0.364 0.000 2.390 99 F HA 0.380 4.904 4.527 -0.005 0.000 0.361 99 F C -0.026 175.558 175.800 -0.360 0.000 1.124 99 F CA -0.516 57.334 58.000 -0.250 0.000 1.149 99 F CB 0.255 39.194 39.000 -0.103 0.000 1.160 99 F HN 0.235 nan 8.300 nan 0.000 0.501 100 F N 2.815 122.742 119.950 -0.039 0.000 2.444 100 F HA 0.192 4.717 4.527 -0.004 0.000 0.360 100 F C 0.741 176.538 175.800 -0.005 0.000 1.106 100 F CA -0.845 57.142 58.000 -0.023 0.000 1.170 100 F CB 0.579 39.565 39.000 -0.024 0.000 1.113 100 F HN 0.355 nan 8.300 nan 0.000 0.521 101 K N 4.005 124.488 120.400 0.138 0.000 2.491 101 K HA -0.085 4.233 4.320 -0.004 0.000 0.279 101 K C 0.229 176.876 176.600 0.078 0.000 1.026 101 K CA 0.400 56.732 56.287 0.076 0.000 1.070 101 K CB 0.066 32.593 32.500 0.045 0.000 0.887 101 K HN 0.686 nan 8.250 nan 0.000 0.481 102 D N 1.794 122.218 120.400 0.040 0.000 2.911 102 D HA -0.212 4.425 4.640 -0.004 0.000 0.227 102 D C -0.514 175.801 176.300 0.026 0.000 1.164 102 D CA 1.568 55.583 54.000 0.025 0.000 0.782 102 D CB -0.641 40.174 40.800 0.025 0.000 1.094 102 D HN 0.761 nan 8.370 nan 0.000 0.425 103 D N -2.254 118.158 120.400 0.019 0.000 3.103 103 D HA 0.535 5.173 4.640 -0.004 0.000 0.337 103 D C 0.669 176.831 176.300 -0.231 0.000 1.356 103 D CA 0.253 54.233 54.000 -0.032 0.000 0.951 103 D CB 0.457 41.303 40.800 0.077 0.000 1.438 103 D HN 0.004 nan 8.370 nan 0.000 0.562 104 G N -0.728 107.626 108.800 -0.743 0.000 2.516 104 G HA2 0.464 4.422 3.960 -0.004 0.000 0.276 104 G HA3 0.464 4.422 3.960 -0.004 0.000 0.276 104 G C -0.410 173.924 174.900 -0.944 0.000 1.390 104 G CA -0.205 44.018 45.100 -1.462 0.000 1.050 104 G HN 0.662 nan 8.290 nan 0.000 0.519 105 N N -2.750 115.477 118.700 -0.788 0.000 2.229 105 N HA 0.461 5.199 4.740 -0.004 0.000 0.298 105 N C -1.751 173.887 175.510 0.214 0.000 1.114 105 N CA -0.839 52.084 53.050 -0.211 0.000 0.776 105 N CB 1.630 39.921 38.487 -0.325 0.000 1.501 105 N HN 0.314 nan 8.380 nan 0.000 0.474 106 Y N 0.329 120.739 120.300 0.184 0.000 2.323 106 Y HA 0.475 5.022 4.550 -0.004 0.000 0.331 106 Y C 0.032 175.891 175.900 -0.070 0.000 1.092 106 Y CA -1.005 57.174 58.100 0.132 0.000 1.150 106 Y CB 1.423 39.992 38.460 0.182 0.000 1.200 106 Y HN 0.438 nan 8.280 nan 0.000 0.472 107 K N 1.766 122.225 120.400 0.099 0.000 2.376 107 K HA 0.549 4.867 4.320 -0.004 0.000 0.257 107 K C -0.628 175.976 176.600 0.007 0.000 0.939 107 K CA -0.733 55.556 56.287 0.002 0.000 0.809 107 K CB 1.727 34.213 32.500 -0.024 0.000 1.121 107 K HN 0.721 nan 8.250 nan 0.000 0.425 108 T N -0.049 114.510 114.554 0.008 0.000 2.863 108 T HA 0.499 4.847 4.350 -0.004 0.000 0.285 108 T C -0.596 174.124 174.700 0.034 0.000 1.009 108 T CA -1.016 61.090 62.100 0.009 0.000 0.989 108 T CB 1.765 70.642 68.868 0.015 0.000 1.004 108 T HN 0.526 nan 8.240 nan 0.000 0.455 109 R N 1.494 122.014 120.500 0.033 0.000 2.532 109 R HA 0.705 5.043 4.340 -0.004 0.000 0.297 109 R C -1.599 174.742 176.300 0.068 0.000 0.984 109 R CA -0.646 55.489 56.100 0.058 0.000 0.884 109 R CB 1.624 31.951 30.300 0.044 0.000 1.182 109 R HN 0.988 nan 8.270 nan 0.000 0.442 110 A N 3.847 126.728 122.820 0.103 0.000 2.435 110 A HA 0.522 4.840 4.320 -0.004 0.000 0.304 110 A C -1.262 176.387 177.584 0.108 0.000 1.064 110 A CA -0.781 51.321 52.037 0.109 0.000 0.727 110 A CB 1.673 20.759 19.000 0.142 0.000 1.284 110 A HN 0.772 nan 8.150 nan 0.000 0.415 111 E N 0.969 121.208 120.200 0.065 0.000 2.176 111 E HA 0.522 4.869 4.350 -0.004 0.000 0.267 111 E C -1.372 175.198 176.600 -0.049 0.000 0.893 111 E CA -0.767 55.646 56.400 0.021 0.000 0.761 111 E CB 2.323 32.035 29.700 0.020 0.000 1.133 111 E HN 0.313 nan 8.360 nan 0.000 0.409 112 V N 4.027 123.823 119.914 -0.198 0.000 2.409 112 V HA 0.493 4.611 4.120 -0.004 0.000 0.291 112 V C -0.204 175.650 176.094 -0.401 0.000 1.020 112 V CA -0.561 61.530 62.300 -0.348 0.000 0.848 112 V CB 1.046 32.524 31.823 -0.574 0.000 0.990 112 V HN 0.726 nan 8.190 nan 0.000 0.430 113 K N 3.517 123.754 120.400 -0.272 0.000 2.625 113 K HA 0.493 4.811 4.320 -0.004 0.000 0.284 113 K C -1.773 174.694 176.600 -0.223 0.000 0.984 113 K CA -0.879 55.293 56.287 -0.191 0.000 0.865 113 K CB 1.244 33.702 32.500 -0.071 0.000 1.468 113 K HN 0.214 nan 8.250 nan 0.000 0.407 114 F N 1.793 121.723 119.950 -0.033 0.000 2.456 114 F HA 0.211 4.735 4.527 -0.004 0.000 0.358 114 F C 0.426 176.214 175.800 -0.021 0.000 1.095 114 F CA 0.284 58.264 58.000 -0.032 0.000 1.216 114 F CB 0.938 39.901 39.000 -0.062 0.000 1.125 114 F HN 0.305 nan 8.300 nan 0.000 0.549 115 E N 3.132 123.430 120.200 0.163 0.000 2.149 115 E HA 0.357 4.704 4.350 -0.004 0.000 0.255 115 E C 0.767 177.443 176.600 0.125 0.000 0.888 115 E CA 0.027 56.494 56.400 0.111 0.000 0.742 115 E CB 1.206 30.941 29.700 0.058 0.000 1.164 115 E HN 0.822 nan 8.360 nan 0.000 0.422 116 G N 4.846 113.706 108.800 0.100 0.000 2.622 116 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.307 116 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.307 116 G C 0.425 175.382 174.900 0.095 0.000 1.226 116 G CA 0.522 45.660 45.100 0.063 0.000 0.997 116 G HN 0.563 nan 8.290 nan 0.000 0.551 117 D N 1.221 121.669 120.400 0.081 0.000 2.339 117 D HA 0.174 4.812 4.640 -0.004 0.000 0.217 117 D C 0.942 177.395 176.300 0.256 0.000 1.050 117 D CA 1.031 55.085 54.000 0.091 0.000 0.856 117 D CB 0.050 40.861 40.800 0.018 0.000 0.922 117 D HN 0.376 nan 8.370 nan 0.000 0.518 118 T N 2.249 116.941 114.554 0.230 0.000 2.817 118 T HA 0.176 4.523 4.350 -0.004 0.000 0.293 118 T C 0.202 174.952 174.700 0.084 0.000 0.964 118 T CA -0.644 61.553 62.100 0.161 0.000 1.085 118 T CB 1.887 70.800 68.868 0.075 0.000 0.921 118 T HN -0.051 nan 8.240 nan 0.000 0.502 119 L N 5.454 126.637 121.223 -0.067 0.000 2.281 119 L HA 0.481 4.818 4.340 -0.004 0.000 0.285 119 L C -0.853 175.933 176.870 -0.140 0.000 1.074 119 L CA -0.162 54.444 54.840 -0.389 0.000 0.817 119 L CB 0.321 42.209 42.059 -0.284 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.593 125.408 119.914 -0.166 0.000 2.513 120 V HA 0.400 4.517 4.120 -0.004 0.000 0.299 120 V C -0.137 175.939 176.094 -0.030 0.000 1.035 120 V CA -0.804 61.466 62.300 -0.051 0.000 0.889 120 V CB 1.919 33.726 31.823 -0.026 0.000 0.988 120 V HN 0.821 nan 8.190 nan 0.000 0.440 121 N N 3.964 122.690 118.700 0.042 0.000 2.626 121 N HA 0.346 5.084 4.740 -0.004 0.000 0.249 121 N C -0.596 174.980 175.510 0.110 0.000 1.021 121 N CA -0.448 52.651 53.050 0.083 0.000 0.886 121 N CB 0.839 39.422 38.487 0.160 0.000 1.149 121 N HN 0.570 nan 8.380 nan 0.000 0.517 122 R N 3.235 123.780 120.500 0.075 0.000 2.207 122 R HA 0.502 4.840 4.340 -0.004 0.000 0.334 122 R C -0.412 175.938 176.300 0.083 0.000 1.013 122 R CA -0.404 55.743 56.100 0.078 0.000 0.858 122 R CB 0.876 31.205 30.300 0.048 0.000 1.094 122 R HN 0.511 nan 8.270 nan 0.000 0.457 123 I N 2.213 122.841 120.570 0.096 0.000 2.509 123 I HA 0.281 4.449 4.170 -0.004 0.000 0.293 123 I C -0.325 175.806 176.117 0.024 0.000 1.020 123 I CA -0.704 60.641 61.300 0.076 0.000 1.088 123 I CB 2.273 40.336 38.000 0.106 0.000 1.267 123 I HN 0.408 nan 8.210 nan 0.000 0.430 124 E N 6.101 126.299 120.200 -0.003 0.000 2.171 124 E HA 0.653 5.001 4.350 -0.004 0.000 0.271 124 E C -1.203 175.350 176.600 -0.078 0.000 0.916 124 E CA -0.770 55.599 56.400 -0.050 0.000 0.774 124 E CB 3.004 32.682 29.700 -0.037 0.000 1.128 124 E HN 0.404 nan 8.360 nan 0.000 0.403 125 L N 2.413 123.547 121.223 -0.150 0.000 2.381 125 L HA 0.560 4.898 4.340 -0.004 0.000 0.274 125 L C -1.477 175.290 176.870 -0.172 0.000 0.988 125 L CA -0.830 53.901 54.840 -0.182 0.000 0.824 125 L CB 1.062 42.944 42.059 -0.295 0.000 1.263 125 L HN 0.270 nan 8.230 nan 0.000 0.410 126 K N 3.069 123.422 120.400 -0.079 0.000 2.323 126 K HA 0.733 5.050 4.320 -0.004 0.000 0.259 126 K C -0.431 176.233 176.600 0.106 0.000 0.947 126 K CA -0.344 55.932 56.287 -0.018 0.000 0.819 126 K CB 2.169 34.668 32.500 -0.002 0.000 1.109 126 K HN 0.681 nan 8.250 nan 0.000 0.429 127 G N 3.519 112.442 108.800 0.205 0.000 2.416 127 G HA2 0.675 4.633 3.960 -0.004 0.000 0.324 127 G HA3 0.675 4.633 3.960 -0.004 0.000 0.324 127 G C -0.630 174.526 174.900 0.427 0.000 1.194 127 G CA -0.635 44.794 45.100 0.548 0.000 0.922 127 G HN 0.644 nan 8.290 nan 0.000 0.467 128 I N -1.055 119.697 120.570 0.303 0.000 2.934 128 I HA 0.742 4.910 4.170 -0.004 0.000 0.306 128 I C -0.275 175.813 176.117 -0.049 0.000 1.110 128 I CA -0.985 60.400 61.300 0.141 0.000 1.019 128 I CB 2.563 40.595 38.000 0.053 0.000 1.227 128 I HN 0.557 nan 8.210 nan 0.000 0.434 129 D N 1.238 121.631 120.400 -0.012 0.000 2.981 129 D HA -0.192 4.446 4.640 -0.004 0.000 0.223 129 D C -0.819 175.368 176.300 -0.188 0.000 1.151 129 D CA 1.032 54.971 54.000 -0.102 0.000 0.827 129 D CB -0.924 39.783 40.800 -0.154 0.000 1.101 129 D HN 0.452 nan 8.370 nan 0.000 0.426 130 F N 0.747 120.708 119.950 0.017 0.000 2.382 130 F HA 0.357 4.881 4.527 -0.005 0.000 0.331 130 F C 1.375 177.168 175.800 -0.011 0.000 1.121 130 F CA -0.083 57.907 58.000 -0.017 0.000 1.183 130 F CB 0.753 39.728 39.000 -0.041 0.000 1.207 130 F HN -0.329 nan 8.300 nan 0.000 0.555 131 K N 1.593 122.108 120.400 0.192 0.000 2.227 131 K HA 0.090 4.407 4.320 -0.004 0.000 0.280 131 K C 0.626 177.279 176.600 0.088 0.000 1.041 131 K CA -0.383 55.963 56.287 0.098 0.000 0.905 131 K CB 1.207 33.743 32.500 0.060 0.000 1.068 131 K HN 0.469 nan 8.250 nan 0.000 0.470 132 E N 1.744 121.988 120.200 0.074 0.000 2.171 132 E HA -0.205 4.143 4.350 -0.004 0.000 0.197 132 E C 0.541 177.147 176.600 0.010 0.000 0.997 132 E CA 1.524 57.956 56.400 0.053 0.000 0.810 132 E CB 0.016 29.753 29.700 0.063 0.000 0.738 132 E HN 0.611 nan 8.360 nan 0.000 0.467 133 D N -2.078 118.331 120.400 0.015 0.000 2.462 133 D HA 0.160 4.798 4.640 -0.004 0.000 0.221 133 D C 0.904 177.204 176.300 0.000 0.000 1.173 133 D CA 0.057 54.059 54.000 0.004 0.000 0.831 133 D CB -0.410 40.398 40.800 0.013 0.000 1.001 133 D HN 0.058 nan 8.370 nan 0.000 0.499 134 G N 0.360 109.160 108.800 0.001 0.000 2.553 134 G HA2 0.014 3.972 3.960 -0.004 0.000 0.278 134 G HA3 0.014 3.972 3.960 -0.004 0.000 0.278 134 G C 0.970 175.848 174.900 -0.035 0.000 1.349 134 G CA -0.525 44.576 45.100 0.002 0.000 1.037 134 G HN -0.040 nan 8.290 nan 0.000 0.508 135 N N -0.804 117.878 118.700 -0.030 0.000 2.205 135 N HA -0.125 4.613 4.740 -0.004 0.000 0.186 135 N C 2.013 177.426 175.510 -0.162 0.000 1.015 135 N CA 1.016 54.031 53.050 -0.058 0.000 0.862 135 N CB -0.162 38.316 38.487 -0.014 0.000 0.986 135 N HN 0.363 nan 8.380 nan 0.000 0.429 136 I N 0.574 120.996 120.570 -0.246 0.000 2.405 136 I HA -0.053 4.115 4.170 -0.004 0.000 0.236 136 I C 2.204 177.993 176.117 -0.547 0.000 1.071 136 I CA 0.523 61.537 61.300 -0.477 0.000 1.398 136 I CB -0.483 37.072 38.000 -0.742 0.000 1.162 136 I HN -0.040 nan 8.210 nan 0.000 0.432 137 L N 0.257 121.220 121.223 -0.433 0.000 2.275 137 L HA -0.075 4.263 4.340 -0.004 0.000 0.215 137 L C 2.041 178.750 176.870 -0.269 0.000 1.119 137 L CA 1.187 55.787 54.840 -0.399 0.000 0.790 137 L CB -0.802 41.111 42.059 -0.243 0.000 0.919 137 L HN 0.421 nan 8.230 nan 0.000 0.443 138 G N -2.984 105.709 108.800 -0.178 0.000 3.141 138 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.218 138 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.218 138 G C 0.286 175.196 174.900 0.016 0.000 1.170 138 G CA -0.298 44.772 45.100 -0.049 0.000 0.769 138 G HN 0.530 nan 8.290 nan 0.000 0.546 139 H N -0.078 118.914 119.070 -0.130 0.000 2.604 139 H HA -0.122 4.431 4.556 -0.004 0.000 0.321 139 H C 0.703 175.998 175.328 -0.055 0.000 1.132 139 H CA 1.307 57.291 56.048 -0.106 0.000 1.129 139 H CB -1.066 28.635 29.762 -0.101 0.000 1.526 139 H HN 0.527 nan 8.280 nan 0.000 0.415 140 K N 0.577 120.987 120.400 0.016 0.000 2.387 140 K HA 0.253 4.571 4.320 -0.004 0.000 0.198 140 K C 0.798 177.422 176.600 0.040 0.000 1.022 140 K CA 0.049 56.354 56.287 0.030 0.000 1.128 140 K CB 1.000 33.509 32.500 0.016 0.000 0.853 140 K HN 0.176 nan 8.250 nan 0.000 0.523 141 L N 1.981 123.226 121.223 0.036 0.000 2.312 141 L HA 0.237 4.574 4.340 -0.004 0.000 0.281 141 L C 0.360 177.301 176.870 0.118 0.000 1.070 141 L CA -0.640 54.238 54.840 0.064 0.000 0.805 141 L CB 0.956 43.024 42.059 0.015 0.000 1.174 141 L HN 0.070 nan 8.230 nan 0.000 0.434 142 E N 0.852 121.130 120.200 0.129 0.000 2.392 142 E HA -0.003 4.344 4.350 -0.004 0.000 0.259 142 E C -1.056 175.682 176.600 0.229 0.000 1.108 142 E CA -0.310 56.187 56.400 0.162 0.000 0.916 142 E CB 0.754 30.531 29.700 0.129 0.000 0.989 142 E HN 0.356 nan 8.360 nan 0.000 0.432 143 Y N 3.947 124.317 120.300 0.118 0.000 2.636 143 Y HA 0.102 4.651 4.550 -0.001 0.000 0.334 143 Y C -0.803 175.187 175.900 0.150 0.000 1.286 143 Y CA -0.240 57.945 58.100 0.142 0.000 1.688 143 Y CB -0.879 37.645 38.460 0.107 0.000 1.662 143 Y HN 0.497 nan 8.280 nan 0.000 0.465 144 N N 0.897 119.611 118.700 0.024 0.000 3.308 144 N HA 0.388 5.126 4.740 -0.004 0.000 0.276 144 N C -2.308 173.305 175.510 0.171 0.000 1.533 144 N CA -1.060 52.023 53.050 0.054 0.000 0.878 144 N CB 1.339 39.878 38.487 0.087 0.000 1.566 144 N HN 0.125 nan 8.380 nan 0.000 0.546 145 Y N -0.833 119.493 120.300 0.043 0.000 2.409 145 Y HA 0.400 4.947 4.550 -0.006 0.000 0.321 145 Y C -1.610 174.335 175.900 0.075 0.000 1.209 145 Y CA -0.754 57.400 58.100 0.090 0.000 1.086 145 Y CB 1.581 40.094 38.460 0.088 0.000 1.320 145 Y HN 0.577 nan 8.280 nan 0.000 0.440 146 N N 2.312 121.011 118.700 -0.003 0.000 2.508 146 N HA 0.349 5.086 4.740 -0.004 0.000 0.285 146 N C -0.672 174.835 175.510 -0.005 0.000 1.144 146 N CA -0.368 52.645 53.050 -0.061 0.000 0.978 146 N CB 1.804 40.132 38.487 -0.266 0.000 1.180 146 N HN 0.487 nan 8.380 nan 0.000 0.484 147 S N 0.362 116.012 115.700 -0.084 0.000 2.593 147 S HA 0.249 4.717 4.470 -0.004 0.000 0.269 147 S C -0.587 173.847 174.600 -0.276 0.000 1.334 147 S CA -0.038 58.148 58.200 -0.023 0.000 1.015 147 S CB 0.154 63.362 63.200 0.012 0.000 0.912 147 S HN 0.506 nan 8.310 nan 0.000 0.541 148 H N 0.213 119.337 119.070 0.090 0.000 3.129 148 H HA 0.259 4.819 4.556 0.006 0.000 0.342 148 H C -1.022 174.317 175.328 0.018 0.000 1.092 148 H CA -0.603 55.466 56.048 0.036 0.000 1.310 148 H CB 0.937 30.706 29.762 0.011 0.000 1.932 148 H HN 0.578 nan 8.280 nan 0.000 0.507 149 N N 1.324 120.064 118.700 0.067 0.000 2.518 149 N HA 0.436 5.174 4.740 -0.004 0.000 0.283 149 N C -1.046 174.369 175.510 -0.159 0.000 1.119 149 N CA -0.519 52.467 53.050 -0.107 0.000 0.983 149 N CB 1.703 39.904 38.487 -0.477 0.000 1.139 149 N HN 0.056 nan 8.380 nan 0.000 0.465 150 V N 2.799 122.544 119.914 -0.282 0.000 2.409 150 V HA 0.249 4.367 4.120 -0.004 0.000 0.291 150 V C -1.130 174.812 176.094 -0.254 0.000 1.020 150 V CA -0.631 61.467 62.300 -0.337 0.000 0.848 150 V CB 0.335 31.881 31.823 -0.462 0.000 0.990 150 V HN 0.595 nan 8.190 nan 0.000 0.430 151 Y N 5.155 125.462 120.300 0.011 0.000 2.353 151 Y HA 0.580 5.124 4.550 -0.010 0.000 0.340 151 Y C 0.202 176.099 175.900 -0.005 0.000 0.972 151 Y CA -0.471 57.651 58.100 0.037 0.000 1.157 151 Y CB 1.260 39.745 38.460 0.041 0.000 1.157 151 Y HN 0.475 nan 8.280 nan 0.000 0.495 152 I N 5.790 126.342 120.570 -0.029 0.000 2.353 152 I HA 0.353 4.520 4.170 -0.004 0.000 0.293 152 I C -0.038 176.047 176.117 -0.055 0.000 0.992 152 I CA -0.344 60.905 61.300 -0.086 0.000 1.268 152 I CB 0.710 38.552 38.000 -0.264 0.000 1.387 152 I HN 0.544 nan 8.210 nan 0.000 0.478 153 M N 4.884 124.475 119.600 -0.015 0.000 2.572 153 M HA 0.846 5.324 4.480 -0.004 0.000 0.299 153 M C -0.961 175.310 176.300 -0.050 0.000 1.205 153 M CA -0.864 54.431 55.300 -0.008 0.000 0.876 153 M CB 2.025 34.639 32.600 0.024 0.000 1.728 153 M HN 0.496 nan 8.290 nan 0.000 0.458 154 A N 1.154 123.953 122.820 -0.035 0.000 2.407 154 A HA 0.343 4.661 4.320 -0.004 0.000 0.248 154 A C -0.564 176.985 177.584 -0.057 0.000 1.082 154 A CA -0.062 51.935 52.037 -0.067 0.000 0.785 154 A CB 0.113 19.098 19.000 -0.025 0.000 1.020 154 A HN 0.838 nan 8.150 nan 0.000 0.489 155 D N 1.062 121.412 120.400 -0.085 0.000 2.434 155 D HA 0.348 4.986 4.640 -0.004 0.000 0.275 155 D C 0.656 176.933 176.300 -0.038 0.000 1.172 155 D CA -0.342 53.626 54.000 -0.052 0.000 0.916 155 D CB 0.744 41.508 40.800 -0.060 0.000 1.041 155 D HN 0.420 nan 8.370 nan 0.000 0.501 156 K N 0.652 121.042 120.400 -0.017 0.000 2.063 156 K HA -0.168 4.150 4.320 -0.004 0.000 0.208 156 K C 1.831 178.433 176.600 0.004 0.000 1.048 156 K CA 1.431 57.717 56.287 -0.001 0.000 0.928 156 K CB 0.093 32.598 32.500 0.008 0.000 0.713 156 K HN 0.366 nan 8.250 nan 0.000 0.442 157 Q N 0.308 120.110 119.800 0.003 0.000 2.234 157 Q HA -0.117 4.221 4.340 -0.004 0.000 0.206 157 Q C 1.070 177.076 176.000 0.010 0.000 0.980 157 Q CA 1.341 57.149 55.803 0.008 0.000 0.869 157 Q CB -0.024 28.717 28.738 0.007 0.000 0.912 157 Q HN 0.170 nan 8.270 nan 0.000 0.436 158 K N -0.001 120.403 120.400 0.006 0.000 2.399 158 K HA 0.085 4.402 4.320 -0.004 0.000 0.204 158 K C -0.163 176.451 176.600 0.022 0.000 1.023 158 K CA -0.095 56.200 56.287 0.013 0.000 1.127 158 K CB 0.497 33.002 32.500 0.008 0.000 0.856 158 K HN 0.049 nan 8.250 nan 0.000 0.514 159 N N 0.249 118.962 118.700 0.021 0.000 2.714 159 N HA -0.177 4.561 4.740 -0.004 0.000 0.250 159 N C -0.492 175.056 175.510 0.062 0.000 1.117 159 N CA 1.148 54.227 53.050 0.048 0.000 0.719 159 N CB -0.927 37.601 38.487 0.068 0.000 1.081 159 N HN 0.450 nan 8.380 nan 0.000 0.557 160 G N -1.130 107.639 108.800 -0.052 0.000 2.976 160 G HA2 0.721 4.679 3.960 -0.004 0.000 0.276 160 G HA3 0.721 4.679 3.960 -0.004 0.000 0.276 160 G C -0.645 173.978 174.900 -0.462 0.000 1.207 160 G CA -0.300 44.646 45.100 -0.257 0.000 0.803 160 G HN 0.650 nan 8.290 nan 0.000 0.572 161 I N -2.943 117.251 120.570 -0.628 0.000 3.042 161 I HA 0.835 5.003 4.170 -0.004 0.000 0.310 161 I C -1.179 174.805 176.117 -0.222 0.000 1.117 161 I CA -1.156 59.868 61.300 -0.461 0.000 1.003 161 I CB 2.686 40.286 38.000 -0.666 0.000 1.228 161 I HN 0.288 nan 8.210 nan 0.000 0.443 162 K N 2.649 122.986 120.400 -0.105 0.000 2.324 162 K HA 0.765 5.082 4.320 -0.004 0.000 0.253 162 K C -1.686 174.945 176.600 0.052 0.000 0.932 162 K CA -0.763 55.525 56.287 0.002 0.000 0.799 162 K CB 2.605 35.120 32.500 0.025 0.000 1.154 162 K HN 0.556 nan 8.250 nan 0.000 0.425 163 V N 2.946 122.933 119.914 0.122 0.000 2.588 163 V HA 0.383 4.501 4.120 -0.004 0.000 0.304 163 V C -0.599 175.625 176.094 0.217 0.000 1.042 163 V CA -1.045 61.372 62.300 0.195 0.000 0.877 163 V CB 1.724 33.702 31.823 0.260 0.000 0.996 163 V HN 0.817 nan 8.190 nan 0.000 0.425 164 N N 3.905 122.728 118.700 0.205 0.000 2.258 164 N HA 0.796 5.534 4.740 -0.004 0.000 0.299 164 N C -1.570 174.046 175.510 0.176 0.000 1.047 164 N CA -0.308 52.753 53.050 0.017 0.000 0.814 164 N CB 2.630 41.095 38.487 -0.036 0.000 1.413 164 N HN 0.654 nan 8.380 nan 0.000 0.478 165 F N -0.228 119.603 119.950 -0.197 0.000 2.799 165 F HA 0.490 5.015 4.527 -0.004 0.000 0.316 165 F C -1.945 173.732 175.800 -0.206 0.000 1.155 165 F CA -1.108 56.799 58.000 -0.155 0.000 0.916 165 F CB 0.832 39.755 39.000 -0.129 0.000 1.294 165 F HN 0.167 nan 8.300 nan 0.000 0.447 166 K N 2.547 122.933 120.400 -0.024 0.000 2.221 166 K HA 0.693 5.011 4.320 -0.004 0.000 0.258 166 K C -1.348 175.118 176.600 -0.223 0.000 0.944 166 K CA -0.901 55.305 56.287 -0.136 0.000 0.823 166 K CB 2.357 34.814 32.500 -0.072 0.000 1.113 166 K HN 0.440 nan 8.250 nan 0.000 0.431 167 I N 2.482 122.845 120.570 -0.346 0.000 2.493 167 I HA 0.360 4.528 4.170 -0.004 0.000 0.298 167 I C -0.125 175.775 176.117 -0.361 0.000 0.998 167 I CA -0.822 60.100 61.300 -0.630 0.000 1.137 167 I CB 1.649 39.271 38.000 -0.631 0.000 1.310 167 I HN 0.512 nan 8.210 nan 0.000 0.445 168 R N 4.603 124.977 120.500 -0.210 0.000 2.360 168 R HA 0.389 4.726 4.340 -0.004 0.000 0.318 168 R C -0.794 175.364 176.300 -0.237 0.000 0.950 168 R CA -0.713 55.304 56.100 -0.138 0.000 0.837 168 R CB 1.337 31.631 30.300 -0.009 0.000 1.165 168 R HN 0.479 nan 8.270 nan 0.000 0.458 169 H N 2.105 121.163 119.070 -0.019 0.000 2.562 169 H HA 0.150 4.705 4.556 -0.001 0.000 0.314 169 H C -0.120 175.209 175.328 0.003 0.000 1.079 169 H CA -0.588 55.439 56.048 -0.035 0.000 1.349 169 H CB 0.943 30.730 29.762 0.043 0.000 1.432 169 H HN 0.343 nan 8.280 nan 0.000 0.479 170 N N 3.636 122.394 118.700 0.097 0.000 2.411 170 N HA 0.001 4.739 4.740 -0.004 0.000 0.265 170 N C 0.343 175.910 175.510 0.096 0.000 1.266 170 N CA 0.229 53.327 53.050 0.079 0.000 0.889 170 N CB 0.482 39.005 38.487 0.059 0.000 1.069 170 N HN 0.445 nan 8.380 nan 0.000 0.476 171 I N 1.364 121.981 120.570 0.078 0.000 2.662 171 I HA -0.015 4.153 4.170 -0.004 0.000 0.291 171 I C 1.945 178.097 176.117 0.057 0.000 1.046 171 I CA -0.431 60.909 61.300 0.067 0.000 1.361 171 I CB 0.857 38.891 38.000 0.056 0.000 1.429 171 I HN 0.566 nan 8.210 nan 0.000 0.558 172 E N 2.614 122.847 120.200 0.055 0.000 2.160 172 E HA -0.271 4.077 4.350 -0.004 0.000 0.195 172 E C 0.845 177.468 176.600 0.039 0.000 0.991 172 E CA 1.464 57.894 56.400 0.050 0.000 0.810 172 E CB -0.383 29.346 29.700 0.048 0.000 0.742 172 E HN 0.802 nan 8.360 nan 0.000 0.466 173 D N 0.273 120.694 120.400 0.035 0.000 2.378 173 D HA -0.010 4.628 4.640 -0.004 0.000 0.227 173 D C 1.403 177.720 176.300 0.027 0.000 1.012 173 D CA 0.919 54.936 54.000 0.028 0.000 0.905 173 D CB 0.141 40.956 40.800 0.025 0.000 0.895 173 D HN 0.426 nan 8.370 nan 0.000 0.532 174 G N -0.973 107.846 108.800 0.032 0.000 2.195 174 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.246 174 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.246 174 G C 0.438 175.354 174.900 0.028 0.000 0.984 174 G CA 0.408 45.525 45.100 0.029 0.000 0.633 174 G HN 0.663 nan 8.290 nan 0.000 0.525 175 S N -0.877 114.842 115.700 0.031 0.000 2.646 175 S HA 0.777 5.245 4.470 -0.004 0.000 0.273 175 S C 0.543 175.166 174.600 0.039 0.000 1.168 175 S CA 0.379 58.597 58.200 0.030 0.000 1.013 175 S CB 1.246 64.463 63.200 0.029 0.000 1.098 175 S HN 1.654 nan 8.310 nan 0.000 0.544 176 V N 0.955 120.893 119.914 0.039 0.000 2.680 176 V HA 0.702 4.819 4.120 -0.004 0.000 0.309 176 V C -0.923 175.213 176.094 0.070 0.000 1.052 176 V CA -0.975 61.356 62.300 0.051 0.000 0.908 176 V CB 1.354 33.195 31.823 0.030 0.000 1.001 176 V HN 0.797 nan 8.190 nan 0.000 0.431 177 Q N 3.201 123.068 119.800 0.112 0.000 2.360 177 Q HA 0.575 4.913 4.340 -0.004 0.000 0.254 177 Q C -1.076 175.020 176.000 0.159 0.000 0.975 177 Q CA -0.147 55.751 55.803 0.159 0.000 0.912 177 Q CB 1.157 30.027 28.738 0.220 0.000 1.212 177 Q HN 0.895 nan 8.270 nan 0.000 0.452 178 L N 2.931 124.213 121.223 0.099 0.000 2.380 178 L HA 0.571 4.909 4.340 -0.004 0.000 0.273 178 L C -0.307 176.566 176.870 0.003 0.000 1.138 178 L CA -0.156 54.702 54.840 0.031 0.000 0.832 178 L CB 0.971 43.033 42.059 0.005 0.000 1.124 178 L HN 0.829 nan 8.230 nan 0.000 0.454 179 A N 3.290 126.040 122.820 -0.117 0.000 2.466 179 A HA 0.292 4.610 4.320 -0.004 0.000 0.291 179 A C -0.929 176.519 177.584 -0.227 0.000 1.234 179 A CA -0.663 51.162 52.037 -0.354 0.000 0.752 179 A CB 0.396 19.162 19.000 -0.391 0.000 1.153 179 A HN 0.603 nan 8.150 nan 0.000 0.458 180 D N 1.966 122.239 120.400 -0.212 0.000 2.336 180 D HA 0.229 4.867 4.640 -0.004 0.000 0.249 180 D C -0.628 175.509 176.300 -0.271 0.000 1.213 180 D CA 0.565 54.469 54.000 -0.159 0.000 0.870 180 D CB 0.412 41.236 40.800 0.041 0.000 1.076 180 D HN 0.565 nan 8.370 nan 0.000 0.483 181 H N 2.130 120.765 119.070 -0.724 0.000 2.489 181 H HA 0.280 4.835 4.556 -0.001 0.000 0.322 181 H C -0.707 174.088 175.328 -0.888 0.000 1.091 181 H CA -0.120 55.437 56.048 -0.819 0.000 1.291 181 H CB 0.566 29.404 29.762 -1.540 0.000 1.436 181 H HN 0.304 nan 8.280 nan 0.000 0.480 182 Y N 1.438 121.672 120.300 -0.110 0.000 2.350 182 Y HA 0.339 4.889 4.550 -0.001 0.000 0.338 182 Y C 0.061 175.972 175.900 0.018 0.000 0.961 182 Y CA -0.641 57.459 58.100 -0.000 0.000 1.100 182 Y CB 1.695 40.204 38.460 0.081 0.000 1.179 182 Y HN 0.536 nan 8.280 nan 0.000 0.454 183 Q N 2.723 122.629 119.800 0.176 0.000 2.389 183 Q HA 0.538 4.876 4.340 -0.004 0.000 0.277 183 Q C -1.881 174.205 176.000 0.144 0.000 1.082 183 Q CA -0.996 54.910 55.803 0.171 0.000 0.810 183 Q CB 2.716 31.591 28.738 0.229 0.000 1.374 183 Q HN 0.801 nan 8.270 nan 0.000 0.422 184 Q N 2.012 121.885 119.800 0.122 0.000 2.289 184 Q HA 0.473 4.811 4.340 -0.004 0.000 0.270 184 Q C -1.877 174.173 176.000 0.083 0.000 1.038 184 Q CA -0.521 55.326 55.803 0.074 0.000 0.812 184 Q CB 1.794 30.576 28.738 0.073 0.000 1.300 184 Q HN 0.633 nan 8.270 nan 0.000 0.427 185 N N 1.015 119.718 118.700 0.005 0.000 2.284 185 N HA 0.633 5.371 4.740 -0.004 0.000 0.300 185 N C -1.650 173.877 175.510 0.027 0.000 1.047 185 N CA -0.450 52.628 53.050 0.046 0.000 0.821 185 N CB 2.234 40.689 38.487 -0.053 0.000 1.337 185 N HN 0.565 nan 8.380 nan 0.000 0.482 186 T N -1.809 112.882 114.554 0.228 0.000 2.912 186 T HA 0.599 4.947 4.350 -0.004 0.000 0.299 186 T C -3.085 171.838 174.700 0.372 0.000 1.052 186 T CA -2.000 60.248 62.100 0.247 0.000 0.996 186 T CB 2.341 71.297 68.868 0.147 0.000 1.070 186 T HN 0.167 nan 8.240 nan 0.000 0.465 187 P HA 0.321 nan 4.420 nan 0.000 0.272 187 P C 0.507 177.911 177.300 0.174 0.000 1.223 187 P CA -0.528 62.720 63.100 0.246 0.000 0.784 187 P CB 1.235 33.022 31.700 0.144 0.000 0.923 188 I N 0.548 121.202 120.570 0.141 0.000 2.480 188 I HA 0.013 4.181 4.170 -0.004 0.000 0.251 188 I C 1.680 177.840 176.117 0.071 0.000 1.124 188 I CA 0.863 62.222 61.300 0.098 0.000 1.444 188 I CB -0.527 37.518 38.000 0.076 0.000 1.098 188 I HN 0.448 nan 8.210 nan 0.000 0.428 189 G N -0.392 108.445 108.800 0.061 0.000 2.580 189 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.278 189 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.278 189 G C -0.119 174.807 174.900 0.043 0.000 1.212 189 G CA -0.096 45.031 45.100 0.044 0.000 0.939 189 G HN 0.096 nan 8.290 nan 0.000 0.513 190 D N -1.267 119.152 120.400 0.032 0.000 2.349 190 D HA 0.173 4.811 4.640 -0.004 0.000 0.214 190 D C 1.555 177.870 176.300 0.024 0.000 1.063 190 D CA 0.410 54.428 54.000 0.030 0.000 0.847 190 D CB -0.085 40.729 40.800 0.025 0.000 0.933 190 D HN 0.455 nan 8.370 nan 0.000 0.513 191 G N 0.334 109.146 108.800 0.019 0.000 2.621 191 G HA2 0.402 4.360 3.960 -0.004 0.000 0.271 191 G HA3 0.402 4.360 3.960 -0.004 0.000 0.271 191 G C -2.140 172.766 174.900 0.010 0.000 1.236 191 G CA -0.887 44.219 45.100 0.011 0.000 0.958 191 G HN 0.060 nan 8.290 nan 0.000 0.512 192 P HA 0.305 nan 4.420 nan 0.000 0.268 192 P C -0.152 177.141 177.300 -0.012 0.000 1.205 192 P CA -0.231 62.870 63.100 0.002 0.000 0.771 192 P CB 1.112 32.809 31.700 -0.005 0.000 0.858 193 V N -0.166 119.747 119.914 -0.001 0.000 3.074 193 V HA 0.494 4.612 4.120 -0.004 0.000 0.314 193 V C -0.383 175.712 176.094 0.002 0.000 1.117 193 V CA -1.304 60.980 62.300 -0.027 0.000 1.014 193 V CB 1.673 33.486 31.823 -0.017 0.000 1.057 193 V HN 0.236 nan 8.190 nan 0.000 0.438 194 L N 2.831 124.037 121.223 -0.028 0.000 2.385 194 L HA 0.397 4.735 4.340 -0.004 0.000 0.281 194 L C -0.407 176.521 176.870 0.097 0.000 1.106 194 L CA -0.041 54.795 54.840 -0.006 0.000 0.856 194 L CB 0.433 42.440 42.059 -0.087 0.000 1.186 194 L HN 0.470 nan 8.230 nan 0.000 0.453 195 L N 6.484 127.758 121.223 0.085 0.000 2.264 195 L HA 0.470 4.808 4.340 -0.004 0.000 0.289 195 L C -1.927 175.011 176.870 0.114 0.000 1.044 195 L CA -1.715 53.177 54.840 0.087 0.000 0.807 195 L CB 1.410 43.502 42.059 0.054 0.000 1.192 195 L HN 0.408 nan 8.230 nan 0.000 0.425 196 P HA 0.289 nan 4.420 nan 0.000 0.285 196 P C -1.101 176.292 177.300 0.156 0.000 1.269 196 P CA -0.697 62.557 63.100 0.257 0.000 0.844 196 P CB 1.238 33.124 31.700 0.309 0.000 1.094 197 D N 0.621 121.037 120.400 0.026 0.000 2.362 197 D HA 0.098 4.736 4.640 -0.004 0.000 0.242 197 D C 0.233 176.564 176.300 0.053 0.000 1.132 197 D CA 0.202 54.159 54.000 -0.072 0.000 0.907 197 D CB 0.036 40.664 40.800 -0.287 0.000 1.195 197 D HN 0.229 nan 8.370 nan 0.000 0.429 198 N N 2.180 120.917 118.700 0.062 0.000 2.357 198 N HA 0.003 4.740 4.740 -0.004 0.000 0.257 198 N C 0.238 175.850 175.510 0.170 0.000 1.250 198 N CA 0.643 53.753 53.050 0.099 0.000 0.862 198 N CB 0.156 38.699 38.487 0.093 0.000 1.066 198 N HN 0.489 nan 8.380 nan 0.000 0.468 199 H N -0.707 118.411 119.070 0.080 0.000 2.950 199 H HA 0.438 4.991 4.556 -0.005 0.000 0.272 199 H C -1.243 174.133 175.328 0.080 0.000 1.495 199 H CA -0.849 55.218 56.048 0.031 0.000 1.183 199 H CB 0.739 30.446 29.762 -0.091 0.000 1.867 199 H HN 0.513 nan 8.280 nan 0.000 0.597 200 Y N -0.529 119.687 120.300 -0.140 0.000 2.588 200 Y HA 0.689 5.237 4.550 -0.003 0.000 0.343 200 Y C -1.663 174.102 175.900 -0.224 0.000 1.065 200 Y CA -1.444 56.410 58.100 -0.410 0.000 1.038 200 Y CB 1.501 39.407 38.460 -0.924 0.000 1.297 200 Y HN 0.501 nan 8.280 nan 0.000 0.467 201 L N 2.595 123.774 121.223 -0.074 0.000 2.317 201 L HA 0.590 4.928 4.340 -0.004 0.000 0.281 201 L C -0.519 176.395 176.870 0.074 0.000 1.024 201 L CA -0.908 53.878 54.840 -0.090 0.000 0.810 201 L CB 2.018 44.048 42.059 -0.048 0.000 1.240 201 L HN 0.750 nan 8.230 nan 0.000 0.427 202 S N 1.877 117.588 115.700 0.017 0.000 2.457 202 S HA 0.539 5.007 4.470 -0.004 0.000 0.289 202 S C -0.946 173.648 174.600 -0.009 0.000 1.163 202 S CA -0.479 57.781 58.200 0.100 0.000 1.078 202 S CB 0.588 63.860 63.200 0.119 0.000 0.987 202 S HN 0.233 nan 8.310 nan 0.000 0.482 203 Y N 1.776 122.085 120.300 0.015 0.000 2.377 203 Y HA 0.478 5.023 4.550 -0.008 0.000 0.339 203 Y C 0.254 176.208 175.900 0.090 0.000 1.011 203 Y CA -0.682 57.441 58.100 0.039 0.000 1.093 203 Y CB 1.481 39.947 38.460 0.010 0.000 1.201 203 Y HN 0.533 nan 8.280 nan 0.000 0.455 204 Q N 1.476 121.420 119.800 0.240 0.000 2.337 204 Q HA 0.688 5.026 4.340 -0.004 0.000 0.270 204 Q C -1.285 174.853 176.000 0.231 0.000 1.043 204 Q CA -0.771 55.170 55.803 0.231 0.000 0.794 204 Q CB 2.329 31.189 28.738 0.204 0.000 1.281 204 Q HN 0.532 nan 8.270 nan 0.000 0.446 205 S N 0.837 116.658 115.700 0.202 0.000 2.538 205 S HA 0.898 5.366 4.470 -0.004 0.000 0.288 205 S C -1.321 173.346 174.600 0.110 0.000 1.108 205 S CA -0.871 57.388 58.200 0.097 0.000 0.971 205 S CB 1.752 64.875 63.200 -0.127 0.000 1.041 205 S HN 0.643 nan 8.310 nan 0.000 0.483 206 A N 3.166 126.028 122.820 0.069 0.000 2.356 206 A HA 0.799 5.116 4.320 -0.004 0.000 0.310 206 A C -1.085 176.505 177.584 0.010 0.000 1.075 206 A CA -0.662 51.414 52.037 0.065 0.000 0.746 206 A CB 0.721 19.778 19.000 0.095 0.000 1.221 206 A HN 0.781 nan 8.150 nan 0.000 0.443 207 L N 2.524 123.720 121.223 -0.044 0.000 2.322 207 L HA 0.735 5.073 4.340 -0.004 0.000 0.281 207 L C 0.343 177.208 176.870 -0.008 0.000 1.014 207 L CA -0.421 54.322 54.840 -0.162 0.000 0.815 207 L CB 1.840 43.548 42.059 -0.585 0.000 1.247 207 L HN 0.940 nan 8.230 nan 0.000 0.421 208 S N 1.936 117.724 115.700 0.147 0.000 2.776 208 S HA 0.734 5.202 4.470 -0.004 0.000 0.292 208 S C -1.228 173.497 174.600 0.208 0.000 1.187 208 S CA -1.090 57.252 58.200 0.237 0.000 0.834 208 S CB 2.717 65.990 63.200 0.123 0.000 1.199 208 S HN 0.329 nan 8.310 nan 0.000 0.514 209 K N 1.034 121.507 120.400 0.122 0.000 2.318 209 K HA 0.532 4.849 4.320 -0.004 0.000 0.249 209 K C -1.614 175.128 176.600 0.237 0.000 0.942 209 K CA -0.610 55.735 56.287 0.096 0.000 0.808 209 K CB 1.606 34.086 32.500 -0.034 0.000 1.189 209 K HN 0.805 nan 8.250 nan 0.000 0.428 210 D N 3.065 123.752 120.400 0.479 0.000 2.339 210 D HA 0.177 4.815 4.640 -0.004 0.000 0.241 210 D C -1.571 174.745 176.300 0.027 0.000 1.183 210 D CA -2.099 51.951 54.000 0.082 0.000 0.859 210 D CB 1.212 41.919 40.800 -0.155 0.000 1.067 210 D HN 0.040 nan 8.370 nan 0.000 0.484 211 P HA -0.089 nan 4.420 nan 0.000 0.221 211 P C 0.321 177.610 177.300 -0.018 0.000 1.145 211 P CA 0.781 63.886 63.100 0.010 0.000 0.795 211 P CB 0.349 32.052 31.700 0.005 0.000 0.775 212 N N -0.547 118.122 118.700 -0.052 0.000 2.230 212 N HA 0.031 4.769 4.740 -0.004 0.000 0.202 212 N C 0.142 175.590 175.510 -0.105 0.000 1.119 212 N CA 0.177 53.189 53.050 -0.064 0.000 0.851 212 N CB 0.280 38.731 38.487 -0.060 0.000 0.990 212 N HN 0.209 nan 8.380 nan 0.000 0.497 213 E N 0.901 121.000 120.200 -0.168 0.000 2.134 213 E HA 0.233 4.581 4.350 -0.004 0.000 0.278 213 E C 0.327 176.852 176.600 -0.126 0.000 0.959 213 E CA -0.212 56.029 56.400 -0.265 0.000 0.783 213 E CB 1.007 30.279 29.700 -0.714 0.000 1.095 213 E HN -0.105 nan 8.360 nan 0.000 0.399 214 K N 3.045 123.405 120.400 -0.066 0.000 2.352 214 K HA 0.213 4.531 4.320 -0.004 0.000 0.194 214 K C 0.282 176.905 176.600 0.038 0.000 1.038 214 K CA 0.001 56.287 56.287 -0.001 0.000 1.023 214 K CB 0.461 32.957 32.500 -0.005 0.000 0.840 214 K HN 0.326 nan 8.250 nan 0.000 0.519 215 R N 1.482 122.002 120.500 0.033 0.000 2.637 215 R HA 0.048 4.386 4.340 -0.004 0.000 0.269 215 R C -0.208 176.219 176.300 0.212 0.000 1.089 215 R CA -0.499 55.659 56.100 0.097 0.000 1.177 215 R CB 0.331 30.680 30.300 0.080 0.000 1.091 215 R HN -0.074 nan 8.270 nan 0.000 0.540 216 D N 1.773 122.320 120.400 0.244 0.000 2.401 216 D HA 0.009 4.646 4.640 -0.004 0.000 0.254 216 D C -0.532 176.068 176.300 0.501 0.000 1.192 216 D CA 0.672 54.893 54.000 0.369 0.000 0.885 216 D CB 0.320 41.334 40.800 0.357 0.000 1.147 216 D HN 0.512 nan 8.370 nan 0.000 0.478 217 H N 1.754 120.856 119.070 0.054 0.000 2.960 217 H HA 0.544 5.098 4.556 -0.003 0.000 0.323 217 H C -1.694 172.966 175.328 -1.114 0.000 1.326 217 H CA -1.122 54.663 56.048 -0.439 0.000 1.124 217 H CB 0.962 30.604 29.762 -0.200 0.000 1.853 217 H HN 0.423 nan 8.280 nan 0.000 0.536 218 M N 2.257 121.258 119.600 -0.998 0.000 2.322 218 M HA 0.409 4.886 4.480 -0.004 0.000 0.286 218 M C -2.083 174.157 176.300 -0.100 0.000 1.111 218 M CA -0.781 54.138 55.300 -0.636 0.000 0.941 218 M CB 2.210 34.442 32.600 -0.614 0.000 1.671 218 M HN 0.384 nan 8.290 nan 0.000 0.470 219 V N 5.171 125.088 119.914 0.005 0.000 2.394 219 V HA 0.525 4.643 4.120 -0.004 0.000 0.282 219 V C -0.909 175.217 176.094 0.053 0.000 1.031 219 V CA -0.660 61.661 62.300 0.036 0.000 0.881 219 V CB 1.463 33.317 31.823 0.052 0.000 0.982 219 V HN 0.719 nan 8.190 nan 0.000 0.451 220 L N 6.907 128.168 121.223 0.064 0.000 2.356 220 L HA 0.743 5.081 4.340 -0.004 0.000 0.277 220 L C -1.129 175.741 176.870 -0.000 0.000 0.996 220 L CA -0.464 54.425 54.840 0.082 0.000 0.822 220 L CB 1.621 43.837 42.059 0.261 0.000 1.256 220 L HN 0.586 nan 8.230 nan 0.000 0.413 221 L N 4.482 125.691 121.223 -0.024 0.000 2.349 221 L HA 0.639 4.977 4.340 -0.004 0.000 0.278 221 L C -1.017 175.790 176.870 -0.105 0.000 0.996 221 L CA 0.069 54.848 54.840 -0.101 0.000 0.825 221 L CB 1.637 43.664 42.059 -0.054 0.000 1.243 221 L HN 0.776 nan 8.230 nan 0.000 0.412 222 E N 3.823 123.884 120.200 -0.231 0.000 2.272 222 E HA 0.520 4.868 4.350 -0.004 0.000 0.269 222 E C -1.762 174.590 176.600 -0.413 0.000 0.877 222 E CA -0.521 55.793 56.400 -0.144 0.000 0.755 222 E CB 1.683 31.380 29.700 -0.006 0.000 1.192 222 E HN 0.492 nan 8.360 nan 0.000 0.422 223 F N 2.112 122.051 119.950 -0.018 0.000 2.482 223 F HA 0.505 5.032 4.527 -0.000 0.000 0.331 223 F C -0.460 175.240 175.800 -0.168 0.000 1.115 223 F CA -0.767 57.201 58.000 -0.054 0.000 0.955 223 F CB 1.656 40.645 39.000 -0.019 0.000 1.136 223 F HN 0.092 nan 8.300 nan 0.000 0.452 224 V N 2.141 121.998 119.914 -0.096 0.000 2.623 224 V HA 0.571 4.689 4.120 -0.004 0.000 0.304 224 V C -0.727 175.219 176.094 -0.247 0.000 1.054 224 V CA -0.656 61.406 62.300 -0.397 0.000 0.882 224 V CB 2.154 33.537 31.823 -0.734 0.000 1.002 224 V HN 0.785 nan 8.190 nan 0.000 0.424 225 T N 3.658 118.057 114.554 -0.259 0.000 2.881 225 T HA 0.679 5.027 4.350 -0.004 0.000 0.291 225 T C 0.083 174.571 174.700 -0.354 0.000 0.990 225 T CA -0.264 61.694 62.100 -0.236 0.000 0.976 225 T CB 1.695 70.487 68.868 -0.127 0.000 0.970 225 T HN 0.986 nan 8.240 nan 0.000 0.438 226 A N 2.598 125.089 122.820 -0.547 0.000 2.425 226 A HA 0.841 5.159 4.320 -0.004 0.000 0.249 226 A C 0.457 177.723 177.584 -0.530 0.000 1.084 226 A CA -0.102 51.527 52.037 -0.681 0.000 0.781 226 A CB 0.061 18.224 19.000 -1.395 0.000 1.019 226 A HN 1.202 nan 8.150 nan 0.000 0.490 227 A N 0.057 122.469 122.820 -0.681 0.000 2.534 227 A HA 0.823 5.141 4.320 -0.004 0.000 0.300 227 A C 0.816 177.970 177.584 -0.717 0.000 1.223 227 A CA -0.024 51.617 52.037 -0.661 0.000 0.666 227 A CB -0.010 18.601 19.000 -0.648 0.000 1.316 227 A HN 2.617 nan 8.150 nan 0.000 0.468 228 G N -1.477 107.110 108.800 -0.355 0.000 2.195 228 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.246 228 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.246 228 G C 0.026 174.971 174.900 0.076 0.000 0.984 228 G CA 0.319 45.424 45.100 0.008 0.000 0.633 228 G HN 1.084 nan 8.290 nan 0.000 0.525 229 I N 2.882 123.479 120.570 0.045 0.000 2.361 229 I HA 0.382 4.550 4.170 -0.004 0.000 0.282 229 I C 1.006 177.238 176.117 0.192 0.000 1.075 229 I CA 0.022 61.379 61.300 0.096 0.000 1.205 229 I CB 1.079 39.101 38.000 0.035 0.000 1.406 229 I HN 0.249 nan 8.210 nan 0.000 0.481 230 T N 0.000 114.613 114.554 0.098 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 230 T CA 0.000 62.102 62.100 0.003 0.000 1.349 230 T CB 0.000 68.870 68.868 0.003 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658