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 3dqn_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 -0.031 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 -1 P HA -0.127 nan 4.420 nan 0.000 0.221 -1 P C 1.501 178.783 177.300 -0.029 0.000 1.145 -1 P CA 0.566 63.651 63.100 -0.025 0.000 0.795 -1 P CB 0.234 31.921 31.700 -0.022 0.000 0.775 0 M N 0.028 119.606 119.600 -0.036 0.000 2.099 0 M HA -0.077 4.403 4.480 -0.001 0.000 0.262 0 M C 1.885 178.157 176.300 -0.048 0.000 1.067 0 M CA 1.715 56.989 55.300 -0.043 0.000 1.124 0 M CB -1.332 31.238 32.600 -0.051 0.000 1.353 0 M HN -0.300 nan 8.290 nan 0.000 0.410 1 V N -0.051 119.829 119.914 -0.055 0.000 2.287 1 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 1 V C 2.366 178.442 176.094 -0.031 0.000 1.053 1 V CA 2.113 64.379 62.300 -0.057 0.000 1.027 1 V CB -1.316 30.468 31.823 -0.065 0.000 0.646 1 V HN 0.581 nan 8.190 nan 0.000 0.447 2 S N -0.510 115.175 115.700 -0.025 0.000 2.380 2 S HA -0.342 4.127 4.470 -0.001 0.000 0.229 2 S C 2.021 176.615 174.600 -0.009 0.000 1.043 2 S CA 2.256 60.448 58.200 -0.014 0.000 1.038 2 S CB -0.397 62.793 63.200 -0.017 0.000 0.872 2 S HN 0.654 nan 8.310 nan 0.000 0.456 3 K N 0.845 121.236 120.400 -0.015 0.000 2.097 3 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 3 K C 2.213 178.819 176.600 0.011 0.000 1.049 3 K CA 1.352 57.629 56.287 -0.017 0.000 0.933 3 K CB -0.551 31.936 32.500 -0.022 0.000 0.717 3 K HN 0.372 nan 8.250 nan 0.000 0.442 4 G N 0.606 109.430 108.800 0.041 0.000 2.402 4 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 4 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 4 G C 1.153 176.163 174.900 0.183 0.000 1.162 4 G CA 0.690 45.874 45.100 0.140 0.000 0.777 4 G HN 0.396 nan 8.290 nan 0.000 0.539 5 E N 0.361 120.612 120.200 0.085 0.000 2.077 5 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 5 E C 2.391 179.035 176.600 0.072 0.000 0.989 5 E CA 0.959 57.410 56.400 0.084 0.000 0.800 5 E CB -0.058 29.664 29.700 0.036 0.000 0.746 5 E HN 0.536 nan 8.360 nan 0.000 0.452 6 E N 0.217 120.430 120.200 0.022 0.000 2.347 6 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 6 E C 1.953 178.512 176.600 -0.069 0.000 1.008 6 E CA 0.390 56.778 56.400 -0.020 0.000 0.852 6 E CB 0.130 29.806 29.700 -0.040 0.000 0.783 6 E HN 0.265 nan 8.360 nan 0.000 0.505 7 L N -0.824 120.352 121.223 -0.078 0.000 2.162 7 L HA -0.007 4.332 4.340 -0.001 0.000 0.205 7 L C 1.276 177.924 176.870 -0.371 0.000 1.086 7 L CA 0.692 55.340 54.840 -0.319 0.000 0.778 7 L CB 0.138 41.921 42.059 -0.460 0.000 0.928 7 L HN 0.087 nan 8.230 nan 0.000 0.446 8 F N -0.984 118.997 119.950 0.052 0.000 2.639 8 F HA 0.043 4.570 4.527 0.000 0.000 0.302 8 F C 2.201 178.074 175.800 0.121 0.000 1.097 8 F CA 0.175 58.247 58.000 0.120 0.000 1.294 8 F CB -0.342 38.700 39.000 0.070 0.000 1.027 8 F HN 0.017 nan 8.300 nan 0.000 0.550 9 T N -2.454 112.205 114.554 0.176 0.000 2.788 9 T HA 0.036 4.385 4.350 -0.001 0.000 0.268 9 T C 1.525 176.316 174.700 0.153 0.000 1.044 9 T CA 1.116 63.301 62.100 0.141 0.000 1.139 9 T CB -0.506 68.408 68.868 0.077 0.000 0.867 9 T HN 0.249 nan 8.240 nan 0.000 0.454 10 G N 0.580 109.472 108.800 0.152 0.000 3.039 10 G HA2 0.555 4.514 3.960 -0.001 0.000 0.159 10 G HA3 0.555 4.514 3.960 -0.001 0.000 0.159 10 G C -0.961 174.052 174.900 0.189 0.000 1.284 10 G CA -0.652 44.539 45.100 0.150 0.000 0.996 10 G HN 0.265 nan 8.290 nan 0.000 0.592 11 V N 0.197 120.196 119.914 0.142 0.000 2.465 11 V HA 0.449 4.568 4.120 -0.001 0.000 0.279 11 V C -0.253 175.917 176.094 0.127 0.000 1.045 11 V CA -0.371 62.005 62.300 0.126 0.000 0.938 11 V CB 1.230 33.091 31.823 0.063 0.000 0.986 11 V HN 0.327 nan 8.190 nan 0.000 0.467 12 V N 7.712 127.725 119.914 0.165 0.000 2.448 12 V HA 0.409 4.529 4.120 -0.001 0.000 0.295 12 V C -2.236 173.919 176.094 0.102 0.000 1.025 12 V CA -1.896 60.531 62.300 0.210 0.000 0.859 12 V CB 2.153 34.245 31.823 0.448 0.000 0.988 12 V HN 0.743 nan 8.190 nan 0.000 0.431 13 P HA 0.363 nan 4.420 nan 0.000 0.271 13 P C -0.789 176.518 177.300 0.012 0.000 1.218 13 P CA 0.080 63.186 63.100 0.010 0.000 0.780 13 P CB 1.062 32.772 31.700 0.016 0.000 0.901 14 I N 2.008 122.548 120.570 -0.051 0.000 2.608 14 I HA 0.416 4.585 4.170 -0.001 0.000 0.295 14 I C -0.420 175.667 176.117 -0.050 0.000 1.049 14 I CA -1.067 60.212 61.300 -0.035 0.000 1.063 14 I CB 2.108 40.055 38.000 -0.088 0.000 1.248 14 I HN 0.151 nan 8.210 nan 0.000 0.424 15 L N 6.602 127.814 121.223 -0.018 0.000 2.386 15 L HA 0.720 5.059 4.340 -0.001 0.000 0.271 15 L C -1.175 175.713 176.870 0.030 0.000 0.993 15 L CA -0.490 54.340 54.840 -0.018 0.000 0.819 15 L CB 2.015 44.070 42.059 -0.008 0.000 1.294 15 L HN 0.296 nan 8.230 nan 0.000 0.414 16 V N 3.685 123.629 119.914 0.049 0.000 2.735 16 V HA 0.713 4.833 4.120 -0.001 0.000 0.310 16 V C -0.915 175.269 176.094 0.151 0.000 1.061 16 V CA -0.653 61.738 62.300 0.153 0.000 0.913 16 V CB 1.988 33.993 31.823 0.303 0.000 1.005 16 V HN 0.725 nan 8.190 nan 0.000 0.428 17 E N 3.844 124.146 120.200 0.170 0.000 2.290 17 E HA 0.552 4.902 4.350 -0.001 0.000 0.274 17 E C -1.424 175.284 176.600 0.180 0.000 0.889 17 E CA -0.503 55.989 56.400 0.154 0.000 0.760 17 E CB 3.219 32.974 29.700 0.093 0.000 1.206 17 E HN 0.608 nan 8.360 nan 0.000 0.419 18 L N 2.163 123.510 121.223 0.207 0.000 2.385 18 L HA 0.497 4.837 4.340 -0.001 0.000 0.273 18 L C -1.314 175.575 176.870 0.031 0.000 0.990 18 L CA -0.577 54.365 54.840 0.169 0.000 0.821 18 L CB 1.530 43.795 42.059 0.344 0.000 1.279 18 L HN 0.233 nan 8.230 nan 0.000 0.412 19 D N 3.782 124.138 120.400 -0.073 0.000 2.303 19 D HA 0.620 5.259 4.640 -0.001 0.000 0.236 19 D C -0.313 175.757 176.300 -0.383 0.000 1.068 19 D CA 0.042 53.928 54.000 -0.191 0.000 0.830 19 D CB 2.170 42.901 40.800 -0.116 0.000 1.109 19 D HN 0.720 nan 8.370 nan 0.000 0.496 20 G N 0.877 109.216 108.800 -0.767 0.000 2.524 20 G HA2 0.474 4.433 3.960 -0.001 0.000 0.310 20 G HA3 0.474 4.433 3.960 -0.001 0.000 0.310 20 G C -1.339 173.043 174.900 -0.863 0.000 1.279 20 G CA -0.511 43.873 45.100 -1.194 0.000 0.974 20 G HN 0.283 nan 8.290 nan 0.000 0.484 21 D N 1.226 121.370 120.400 -0.428 0.000 2.479 21 D HA 0.337 4.977 4.640 -0.001 0.000 0.246 21 D C -1.192 175.114 176.300 0.010 0.000 1.336 21 D CA -0.272 53.644 54.000 -0.140 0.000 0.967 21 D CB 1.835 42.573 40.800 -0.102 0.000 1.275 21 D HN 0.159 nan 8.370 nan 0.000 0.577 22 V N 4.583 124.593 119.914 0.160 0.000 2.350 22 V HA 0.295 4.415 4.120 -0.001 0.000 0.285 22 V C 0.365 176.589 176.094 0.216 0.000 1.014 22 V CA -0.762 61.640 62.300 0.171 0.000 0.831 22 V CB 0.992 32.844 31.823 0.049 0.000 1.000 22 V HN 0.665 nan 8.190 nan 0.000 0.433 23 N N 4.061 122.887 118.700 0.209 0.000 2.708 23 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 23 N C 1.172 176.654 175.510 -0.047 0.000 1.097 23 N CA 1.754 54.888 53.050 0.139 0.000 0.710 23 N CB -1.050 37.579 38.487 0.236 0.000 1.032 23 N HN 1.439 nan 8.380 nan 0.000 0.551 24 G N -1.743 107.036 108.800 -0.036 0.000 2.179 24 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 24 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 24 G C -0.318 174.484 174.900 -0.165 0.000 0.977 24 G CA 0.387 45.419 45.100 -0.113 0.000 0.641 24 G HN 0.676 nan 8.290 nan 0.000 0.533 25 H N 1.507 120.608 119.070 0.053 0.000 2.911 25 H HA 0.298 4.854 4.556 -0.001 0.000 0.273 25 H C 0.689 176.110 175.328 0.156 0.000 1.157 25 H CA 0.109 56.203 56.048 0.076 0.000 1.402 25 H CB 0.444 30.231 29.762 0.042 0.000 1.463 25 H HN 0.370 nan 8.280 nan 0.000 0.475 26 K N 3.399 123.912 120.400 0.189 0.000 2.185 26 K HA 0.381 4.700 4.320 -0.001 0.000 0.271 26 K C -0.328 176.416 176.600 0.240 0.000 1.013 26 K CA -0.219 56.129 56.287 0.102 0.000 0.943 26 K CB 0.950 33.458 32.500 0.013 0.000 0.998 26 K HN 0.398 nan 8.250 nan 0.000 0.468 27 F N -2.711 117.227 119.950 -0.020 0.000 2.770 27 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 27 F C -1.303 174.497 175.800 -0.001 0.000 1.154 27 F CA -1.061 56.929 58.000 -0.017 0.000 0.923 27 F CB 1.149 40.118 39.000 -0.052 0.000 1.301 27 F HN 0.259 nan 8.300 nan 0.000 0.449 28 S N 0.754 116.568 115.700 0.190 0.000 2.541 28 S HA 0.857 5.326 4.470 -0.001 0.000 0.280 28 S C -1.499 173.261 174.600 0.266 0.000 1.112 28 S CA -0.787 57.492 58.200 0.132 0.000 0.925 28 S CB 2.163 65.408 63.200 0.075 0.000 1.067 28 S HN 0.674 nan 8.310 nan 0.000 0.479 29 V N 1.949 122.032 119.914 0.282 0.000 2.638 29 V HA 0.616 4.735 4.120 -0.001 0.000 0.306 29 V C -0.493 175.757 176.094 0.259 0.000 1.052 29 V CA -0.613 61.899 62.300 0.353 0.000 0.885 29 V CB 2.116 34.263 31.823 0.540 0.000 0.999 29 V HN 0.855 nan 8.190 nan 0.000 0.424 30 S N 2.088 117.913 115.700 0.207 0.000 2.472 30 S HA 0.873 5.342 4.470 -0.001 0.000 0.303 30 S C 0.184 174.827 174.600 0.070 0.000 1.099 30 S CA -0.448 57.827 58.200 0.125 0.000 1.077 30 S CB 1.900 65.144 63.200 0.073 0.000 1.031 30 S HN 1.143 nan 8.310 nan 0.000 0.487 31 G N 1.214 110.006 108.800 -0.013 0.000 2.519 31 G HA2 0.718 4.677 3.960 -0.001 0.000 0.307 31 G HA3 0.718 4.677 3.960 -0.001 0.000 0.307 31 G C -1.554 173.172 174.900 -0.289 0.000 1.266 31 G CA -0.652 44.243 45.100 -0.342 0.000 0.970 31 G HN 0.587 nan 8.290 nan 0.000 0.481 32 E N -0.732 119.239 120.200 -0.382 0.000 2.356 32 E HA 0.675 5.025 4.350 -0.001 0.000 0.275 32 E C -0.066 176.356 176.600 -0.296 0.000 0.904 32 E CA -0.668 55.582 56.400 -0.250 0.000 0.757 32 E CB 2.701 32.297 29.700 -0.173 0.000 1.232 32 E HN 0.947 nan 8.360 nan 0.000 0.442 33 G N 1.388 110.054 108.800 -0.223 0.000 2.441 33 G HA2 0.324 4.283 3.960 -0.001 0.000 0.225 33 G HA3 0.324 4.283 3.960 -0.001 0.000 0.225 33 G C -1.666 173.121 174.900 -0.188 0.000 1.200 33 G CA -0.555 44.415 45.100 -0.218 0.000 0.947 33 G HN 0.576 nan 8.290 nan 0.000 0.484 34 E N -1.198 118.866 120.200 -0.228 0.000 2.390 34 E HA 0.593 4.943 4.350 -0.001 0.000 0.280 34 E C -0.602 175.766 176.600 -0.386 0.000 0.992 34 E CA -0.822 55.437 56.400 -0.235 0.000 0.790 34 E CB 1.721 31.338 29.700 -0.139 0.000 1.248 34 E HN 1.248 nan 8.360 nan 0.000 0.447 35 G N 0.418 108.886 108.800 -0.555 0.000 2.481 35 G HA2 0.494 4.453 3.960 -0.001 0.000 0.315 35 G HA3 0.494 4.453 3.960 -0.001 0.000 0.315 35 G C -1.459 173.346 174.900 -0.158 0.000 1.231 35 G CA -0.455 44.148 45.100 -0.829 0.000 0.968 35 G HN 0.443 nan 8.290 nan 0.000 0.482 36 D N 0.930 121.362 120.400 0.053 0.000 2.363 36 D HA 0.417 5.057 4.640 -0.001 0.000 0.258 36 D C 1.144 177.654 176.300 0.350 0.000 1.259 36 D CA -0.116 54.049 54.000 0.276 0.000 0.921 36 D CB 1.178 42.135 40.800 0.262 0.000 1.201 36 D HN 0.366 nan 8.370 nan 0.000 0.524 37 A N 1.908 125.003 122.820 0.458 0.000 2.019 37 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 37 A C 2.013 179.676 177.584 0.130 0.000 1.164 37 A CA 1.534 53.765 52.037 0.322 0.000 0.644 37 A CB -0.314 18.834 19.000 0.246 0.000 0.805 37 A HN 0.506 nan 8.150 nan 0.000 0.449 38 T N -0.911 113.688 114.554 0.075 0.000 2.737 38 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 38 T C 1.185 175.572 174.700 -0.523 0.000 1.040 38 T CA 2.011 63.969 62.100 -0.237 0.000 1.142 38 T CB -0.445 68.213 68.868 -0.349 0.000 0.861 38 T HN 0.709 nan 8.240 nan 0.000 0.456 39 Y N -0.047 120.329 120.300 0.126 0.000 2.457 39 Y HA 0.432 4.980 4.550 -0.003 0.000 0.263 39 Y C 1.812 177.817 175.900 0.174 0.000 1.164 39 Y CA -0.367 57.817 58.100 0.141 0.000 1.274 39 Y CB -0.176 38.382 38.460 0.164 0.000 1.097 39 Y HN 0.244 nan 8.280 nan 0.000 0.523 40 G N 1.288 110.201 108.800 0.188 0.000 2.203 40 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.263 40 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.263 40 G C 0.147 175.115 174.900 0.114 0.000 1.012 40 G CA 0.470 45.653 45.100 0.138 0.000 0.749 40 G HN 0.398 nan 8.290 nan 0.000 0.512 41 K N -0.347 120.117 120.400 0.108 0.000 2.206 41 K HA 0.722 5.041 4.320 -0.001 0.000 0.264 41 K C -0.509 175.949 176.600 -0.235 0.000 0.967 41 K CA -0.942 55.250 56.287 -0.159 0.000 0.844 41 K CB 0.592 33.091 32.500 -0.003 0.000 1.099 41 K HN 0.042 nan 8.250 nan 0.000 0.441 42 L N 2.848 123.855 121.223 -0.361 0.000 2.386 42 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 42 L C -0.739 175.954 176.870 -0.295 0.000 0.993 42 L CA -0.323 54.327 54.840 -0.316 0.000 0.819 42 L CB 2.358 44.292 42.059 -0.208 0.000 1.294 42 L HN 0.623 nan 8.230 nan 0.000 0.414 43 T N 4.333 118.732 114.554 -0.258 0.000 2.847 43 T HA 0.781 5.130 4.350 -0.001 0.000 0.291 43 T C -0.632 173.934 174.700 -0.223 0.000 0.998 43 T CA -0.325 61.649 62.100 -0.210 0.000 0.967 43 T CB 0.630 69.391 68.868 -0.178 0.000 0.954 43 T HN 0.238 nan 8.240 nan 0.000 0.441 44 L N 2.558 123.644 121.223 -0.228 0.000 2.388 44 L HA 0.685 5.025 4.340 -0.001 0.000 0.264 44 L C -0.353 176.233 176.870 -0.472 0.000 0.998 44 L CA -0.969 53.629 54.840 -0.404 0.000 0.817 44 L CB 2.499 44.278 42.059 -0.467 0.000 1.338 44 L HN 0.356 nan 8.230 nan 0.000 0.414 45 K N 1.756 121.779 120.400 -0.630 0.000 2.471 45 K HA 0.623 4.942 4.320 -0.001 0.000 0.252 45 K C -1.804 174.371 176.600 -0.708 0.000 0.938 45 K CA -0.429 55.563 56.287 -0.491 0.000 0.796 45 K CB 1.239 33.583 32.500 -0.261 0.000 1.161 45 K HN 0.312 nan 8.250 nan 0.000 0.425 46 F N 4.323 124.128 119.950 -0.241 0.000 2.450 46 F HA 0.540 5.066 4.527 -0.002 0.000 0.332 46 F C 0.048 175.772 175.800 -0.126 0.000 1.093 46 F CA -0.778 57.065 58.000 -0.262 0.000 1.003 46 F CB 1.357 40.083 39.000 -0.456 0.000 1.151 46 F HN 0.245 nan 8.300 nan 0.000 0.474 47 I N 2.146 122.847 120.570 0.218 0.000 2.533 47 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 47 I C -0.996 175.367 176.117 0.410 0.000 1.056 47 I CA -0.673 60.790 61.300 0.271 0.000 1.057 47 I CB 1.924 39.996 38.000 0.119 0.000 1.240 47 I HN 0.576 nan 8.210 nan 0.000 0.423 48 C N 5.077 124.693 119.300 0.527 0.000 2.442 48 C HA 0.220 4.679 4.460 -0.001 0.000 0.362 48 C C 1.813 176.949 174.990 0.243 0.000 1.242 48 C CA 0.023 59.274 59.018 0.388 0.000 1.741 48 C CB -0.788 27.135 27.740 0.306 0.000 2.378 48 C HN 0.966 nan 8.230 nan 0.000 0.549 49 T N 0.663 115.336 114.554 0.199 0.000 3.100 49 T HA -0.041 4.308 4.350 -0.001 0.000 0.253 49 T C 1.183 175.950 174.700 0.112 0.000 1.118 49 T CA 1.093 63.273 62.100 0.135 0.000 1.058 49 T CB -0.342 68.592 68.868 0.111 0.000 0.953 49 T HN 0.830 nan 8.240 nan 0.000 0.515 50 T N -2.181 112.451 114.554 0.129 0.000 3.069 50 T HA 0.608 4.957 4.350 -0.001 0.000 0.252 50 T C 1.357 176.112 174.700 0.091 0.000 1.053 50 T CA 0.177 62.340 62.100 0.106 0.000 0.964 50 T CB 0.036 68.981 68.868 0.127 0.000 1.005 50 T HN 0.846 nan 8.240 nan 0.000 0.532 51 G N 1.650 110.507 108.800 0.095 0.000 2.659 51 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.214 51 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.214 51 G C -0.873 174.066 174.900 0.066 0.000 1.191 51 G CA -0.593 44.551 45.100 0.074 0.000 1.141 51 G HN 0.512 nan 8.290 nan 0.000 0.581 52 K N 0.660 121.074 120.400 0.023 0.000 2.368 52 K HA 0.409 4.728 4.320 -0.001 0.000 0.282 52 K C -0.140 176.399 176.600 -0.101 0.000 1.035 52 K CA -0.522 55.749 56.287 -0.027 0.000 0.973 52 K CB 0.794 33.258 32.500 -0.060 0.000 0.957 52 K HN 0.475 nan 8.250 nan 0.000 0.474 53 L N 8.050 129.157 121.223 -0.193 0.000 2.360 53 L HA 0.166 4.506 4.340 -0.001 0.000 0.276 53 L C -1.740 174.878 176.870 -0.421 0.000 1.121 53 L CA -1.172 53.371 54.840 -0.495 0.000 0.845 53 L CB 0.952 42.486 42.059 -0.876 0.000 1.143 53 L HN 0.563 nan 8.230 nan 0.000 0.452 54 P HA 0.015 nan 4.420 nan 0.000 0.249 54 P C -0.388 176.556 177.300 -0.593 0.000 1.229 54 P CA 0.431 63.288 63.100 -0.406 0.000 0.788 54 P CB 0.045 31.508 31.700 -0.396 0.000 1.072 55 V N -5.188 114.293 119.914 -0.720 0.000 3.141 55 V HA 0.725 4.845 4.120 -0.001 0.000 0.312 55 V C -3.182 172.557 176.094 -0.591 0.000 1.157 55 V CA -3.356 58.492 62.300 -0.754 0.000 1.041 55 V CB 1.392 32.837 31.823 -0.631 0.000 1.071 55 V HN -0.357 nan 8.190 nan 0.000 0.441 56 P HA 0.231 nan 4.420 nan 0.000 0.276 56 P C -0.106 177.138 177.300 -0.094 0.000 1.235 56 P CA 0.181 63.179 63.100 -0.170 0.000 0.772 56 P CB 0.448 32.072 31.700 -0.127 0.000 0.871 57 W N 4.530 125.885 121.300 0.092 0.000 2.305 57 W HA -0.168 4.491 4.660 -0.002 0.000 0.308 57 W C -0.666 175.938 176.519 0.141 0.000 1.226 57 W CA 1.488 58.930 57.345 0.162 0.000 1.253 57 W CB -2.386 27.270 29.460 0.327 0.000 1.146 57 W HN 0.542 nan 8.180 nan 0.000 0.507 58 P HA -0.201 nan 4.420 nan 0.000 0.218 58 P C 1.628 179.106 177.300 0.297 0.000 1.148 58 P CA 2.831 66.139 63.100 0.347 0.000 0.822 58 P CB -0.568 31.295 31.700 0.271 0.000 0.784 59 T N -3.461 111.122 114.554 0.047 0.000 2.977 59 T HA -0.071 4.279 4.350 -0.001 0.000 0.271 59 T C 1.457 176.345 174.700 0.313 0.000 1.105 59 T CA 0.972 63.153 62.100 0.134 0.000 1.116 59 T CB -1.012 67.848 68.868 -0.013 0.000 0.878 59 T HN 0.089 nan 8.240 nan 0.000 0.509 60 L N 0.202 121.503 121.223 0.129 0.000 2.616 60 L HA 0.265 4.605 4.340 -0.001 0.000 0.229 60 L C 2.445 179.196 176.870 -0.198 0.000 1.110 60 L CA -0.171 54.552 54.840 -0.195 0.000 0.884 60 L CB -0.035 41.680 42.059 -0.573 0.000 1.115 60 L HN 0.104 nan 8.230 nan 0.000 0.481 61 V N 0.606 120.582 119.914 0.103 0.000 2.287 61 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 61 V C 2.767 178.881 176.094 0.033 0.000 1.053 61 V CA 2.771 65.100 62.300 0.048 0.000 1.027 61 V CB -0.947 30.763 31.823 -0.188 0.000 0.646 61 V HN 0.674 nan 8.190 nan 0.000 0.447 62 T N -3.319 111.310 114.554 0.125 0.000 2.881 62 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 62 T C 1.729 176.503 174.700 0.124 0.000 1.068 62 T CA 1.915 64.094 62.100 0.132 0.000 1.131 62 T CB -0.560 68.508 68.868 0.332 0.000 0.871 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.206 115.781 114.554 0.036 0.000 2.851 63 T HA 0.248 4.597 4.350 -0.001 0.000 0.262 63 T C 0.460 175.172 174.700 0.020 0.000 1.043 63 T CA 0.304 62.387 62.100 -0.027 0.000 1.140 63 T CB -0.333 68.406 68.868 -0.214 0.000 0.872 63 T HN 0.271 nan 8.240 nan 0.000 0.446 69 M N -0.669 118.931 119.600 -0.001 0.000 2.446 69 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 69 M C 2.334 178.382 176.300 -0.421 0.000 1.066 69 M CA 1.696 56.737 55.300 -0.431 0.000 1.087 69 M CB -0.441 31.412 32.600 -1.246 0.000 1.406 69 M HN 0.825 nan 8.290 nan 0.000 0.459 70 C N -0.853 118.358 119.300 -0.150 0.000 2.409 70 C HA -0.118 4.342 4.460 -0.001 0.000 0.288 70 C C 1.938 176.540 174.990 -0.648 0.000 1.395 70 C CA 0.036 58.859 59.018 -0.326 0.000 1.792 70 C CB -2.013 25.520 27.740 -0.345 0.000 1.847 70 C HN 0.387 nan 8.230 nan 0.000 0.534 71 F N 1.948 121.825 119.950 -0.122 0.000 2.773 71 F HA 0.459 4.984 4.527 -0.002 0.000 0.304 71 F C 1.791 177.550 175.800 -0.068 0.000 1.129 71 F CA -0.044 57.916 58.000 -0.067 0.000 1.378 71 F CB -0.752 38.266 39.000 0.029 0.000 1.095 71 F HN 0.215 nan 8.300 nan 0.000 0.565 72 A N 1.123 123.958 122.820 0.025 0.000 2.531 72 A HA 0.122 4.441 4.320 -0.001 0.000 0.236 72 A C 0.780 178.404 177.584 0.066 0.000 1.062 72 A CA -0.332 51.704 52.037 -0.002 0.000 0.760 72 A CB 0.013 19.015 19.000 0.004 0.000 0.995 72 A HN 0.390 nan 8.150 nan 0.000 0.501 73 R N 2.159 122.648 120.500 -0.019 0.000 2.220 73 R HA 0.291 4.631 4.340 -0.001 0.000 0.340 73 R C -1.598 174.654 176.300 -0.081 0.000 1.076 73 R CA -0.103 55.993 56.100 -0.006 0.000 0.920 73 R CB 0.006 30.289 30.300 -0.028 0.000 1.062 73 R HN 0.669 nan 8.270 nan 0.000 0.469 74 Y N 6.290 126.538 120.300 -0.087 0.000 2.365 74 Y HA 0.262 4.814 4.550 0.004 0.000 0.340 74 Y C -1.674 174.152 175.900 -0.124 0.000 1.016 74 Y CA -2.193 55.838 58.100 -0.114 0.000 1.196 74 Y CB 0.989 39.383 38.460 -0.111 0.000 1.167 74 Y HN 0.590 nan 8.280 nan 0.000 0.509 75 P HA -0.072 nan 4.420 nan 0.000 0.269 75 P C 0.493 177.764 177.300 -0.049 0.000 1.217 75 P CA 0.212 63.276 63.100 -0.060 0.000 0.783 75 P CB 0.839 32.482 31.700 -0.094 0.000 0.898 76 D N 0.720 121.135 120.400 0.026 0.000 2.133 76 D HA -0.269 4.371 4.640 -0.001 0.000 0.195 76 D C 1.568 177.888 176.300 0.033 0.000 0.997 76 D CA 1.322 55.340 54.000 0.031 0.000 0.840 76 D CB -0.226 40.606 40.800 0.052 0.000 0.947 76 D HN 0.570 nan 8.370 nan 0.000 0.452 77 H N -0.497 118.583 119.070 0.016 0.000 2.545 77 H HA -0.029 4.525 4.556 -0.003 0.000 0.282 77 H C 1.293 176.654 175.328 0.054 0.000 1.020 77 H CA 0.749 56.811 56.048 0.024 0.000 1.243 77 H CB -0.331 29.444 29.762 0.020 0.000 1.377 77 H HN 0.343 nan 8.280 nan 0.000 0.581 78 M N 0.296 119.702 119.600 -0.322 0.000 2.333 78 M HA 0.112 4.591 4.480 -0.001 0.000 0.257 78 M C 1.387 177.676 176.300 -0.018 0.000 1.078 78 M CA -0.194 55.033 55.300 -0.122 0.000 1.005 78 M CB 0.578 33.050 32.600 -0.214 0.000 1.444 78 M HN -0.041 nan 8.290 nan 0.000 0.496 79 K N 0.973 121.327 120.400 -0.078 0.000 2.152 79 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 79 K C 1.425 177.879 176.600 -0.244 0.000 1.048 79 K CA 1.185 57.392 56.287 -0.133 0.000 0.933 79 K CB -0.225 32.219 32.500 -0.093 0.000 0.721 79 K HN 0.576 nan 8.250 nan 0.000 0.447 80 Q N -0.014 119.595 119.800 -0.319 0.000 2.515 80 Q HA -0.084 4.255 4.340 -0.001 0.000 0.212 80 Q C 0.561 176.204 176.000 -0.596 0.000 0.970 80 Q CA 0.690 56.229 55.803 -0.440 0.000 0.941 80 Q CB 0.057 28.532 28.738 -0.438 0.000 0.998 80 Q HN 0.506 nan 8.270 nan 0.000 0.518 81 H N -0.407 118.547 119.070 -0.194 0.000 2.528 81 H HA 0.134 4.690 4.556 -0.001 0.000 0.282 81 H C -0.358 174.751 175.328 -0.365 0.000 1.097 81 H CA -0.162 55.756 56.048 -0.216 0.000 1.121 81 H CB 0.552 30.169 29.762 -0.242 0.000 1.590 81 H HN 0.091 nan 8.280 nan 0.000 0.553 82 D N 0.999 121.088 120.400 -0.519 0.000 2.494 82 D HA -0.048 4.591 4.640 -0.001 0.000 0.217 82 D C 1.011 177.080 176.300 -0.385 0.000 1.153 82 D CA -0.590 52.900 54.000 -0.850 0.000 0.954 82 D CB -0.311 39.832 40.800 -1.094 0.000 1.034 82 D HN 0.081 nan 8.370 nan 0.000 0.518 83 F N 3.368 123.030 119.950 -0.480 0.000 2.171 83 F HA -0.136 4.390 4.527 -0.002 0.000 0.300 83 F C 1.110 176.653 175.800 -0.428 0.000 1.090 83 F CA 1.370 59.078 58.000 -0.488 0.000 1.293 83 F CB -0.198 38.381 39.000 -0.702 0.000 1.013 83 F HN 0.215 nan 8.300 nan 0.000 0.486 84 F N 1.037 120.870 119.950 -0.196 0.000 2.146 84 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 84 F C 2.315 178.006 175.800 -0.182 0.000 1.096 84 F CA 1.571 59.417 58.000 -0.257 0.000 1.275 84 F CB -0.908 38.052 39.000 -0.067 0.000 1.008 84 F HN -0.129 nan 8.300 nan 0.000 0.480 85 K N 0.112 120.457 120.400 -0.092 0.000 2.167 85 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 85 K C 2.244 178.823 176.600 -0.035 0.000 1.052 85 K CA 1.330 57.552 56.287 -0.109 0.000 0.956 85 K CB -0.361 31.980 32.500 -0.264 0.000 0.735 85 K HN 0.293 nan 8.250 nan 0.000 0.451 86 S N 0.982 116.573 115.700 -0.182 0.000 2.423 86 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 86 S C 2.120 176.623 174.600 -0.162 0.000 1.014 86 S CA 0.832 58.932 58.200 -0.167 0.000 0.965 86 S CB -0.099 62.974 63.200 -0.212 0.000 0.785 86 S HN 0.255 nan 8.310 nan 0.000 0.495 87 A N 1.129 123.798 122.820 -0.252 0.000 2.206 87 A HA 0.366 4.686 4.320 -0.001 0.000 0.211 87 A C 1.057 178.660 177.584 0.032 0.000 1.158 87 A CA 0.273 52.212 52.037 -0.163 0.000 0.761 87 A CB -0.381 18.468 19.000 -0.251 0.000 0.801 87 A HN 0.491 nan 8.150 nan 0.000 0.473 88 M N -0.109 119.559 119.600 0.113 0.000 2.247 88 M HA 0.220 4.699 4.480 -0.001 0.000 0.326 88 M C -1.648 174.721 176.300 0.115 0.000 1.134 88 M CA -2.417 53.016 55.300 0.223 0.000 1.136 88 M CB 0.158 33.044 32.600 0.476 0.000 1.454 88 M HN -0.046 nan 8.290 nan 0.000 0.467 89 P HA -0.005 nan 4.420 nan 0.000 0.236 89 P C 0.423 177.832 177.300 0.181 0.000 1.177 89 P CA 0.953 64.173 63.100 0.201 0.000 0.773 89 P CB 0.252 31.955 31.700 0.006 0.000 0.878 90 E N 0.348 120.608 120.200 0.099 0.000 2.150 90 E HA 0.162 4.511 4.350 -0.001 0.000 0.193 90 E C 1.375 178.012 176.600 0.062 0.000 0.985 90 E CA 1.227 57.669 56.400 0.071 0.000 0.814 90 E CB -0.678 29.052 29.700 0.051 0.000 0.752 90 E HN 0.330 nan 8.360 nan 0.000 0.466 91 G N -0.727 108.114 108.800 0.068 0.000 2.549 91 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.404 91 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.404 91 G C -1.102 173.848 174.900 0.084 0.000 1.292 91 G CA -0.556 44.541 45.100 -0.004 0.000 0.935 91 G HN 0.249 nan 8.290 nan 0.000 0.512 92 Y N -2.971 117.392 120.300 0.105 0.000 2.609 92 Y HA 0.791 5.340 4.550 -0.001 0.000 0.342 92 Y C -0.053 175.951 175.900 0.173 0.000 1.058 92 Y CA -1.612 56.584 58.100 0.160 0.000 1.055 92 Y CB 1.128 39.742 38.460 0.256 0.000 1.292 92 Y HN 0.711 nan 8.280 nan 0.000 0.476 93 V N 2.293 122.450 119.914 0.405 0.000 2.439 93 V HA 0.355 4.474 4.120 -0.001 0.000 0.282 93 V C -0.498 175.847 176.094 0.419 0.000 1.039 93 V CA -0.512 61.971 62.300 0.305 0.000 0.913 93 V CB 1.168 33.112 31.823 0.201 0.000 0.983 93 V HN 0.831 nan 8.190 nan 0.000 0.460 94 Q N 3.556 123.575 119.800 0.365 0.000 2.333 94 Q HA 0.515 4.854 4.340 -0.001 0.000 0.268 94 Q C -0.963 175.170 176.000 0.221 0.000 1.007 94 Q CA -0.466 55.544 55.803 0.345 0.000 0.810 94 Q CB 1.593 30.584 28.738 0.422 0.000 1.264 94 Q HN 0.818 nan 8.270 nan 0.000 0.452 95 E N 3.016 123.325 120.200 0.181 0.000 2.238 95 E HA 0.560 4.909 4.350 -0.001 0.000 0.267 95 E C -1.010 175.664 176.600 0.124 0.000 0.887 95 E CA -0.811 55.667 56.400 0.129 0.000 0.769 95 E CB 2.017 31.778 29.700 0.102 0.000 1.187 95 E HN 0.420 nan 8.360 nan 0.000 0.416 96 R N 0.927 121.481 120.500 0.091 0.000 2.808 96 R HA 0.564 4.903 4.340 -0.001 0.000 0.272 96 R C -1.025 175.272 176.300 -0.005 0.000 0.995 96 R CA -0.878 55.263 56.100 0.069 0.000 0.917 96 R CB 2.426 32.767 30.300 0.068 0.000 1.217 96 R HN 0.418 nan 8.270 nan 0.000 0.471 97 T N 2.265 116.790 114.554 -0.049 0.000 2.812 97 T HA 0.515 4.865 4.350 -0.001 0.000 0.282 97 T C -0.097 174.387 174.700 -0.361 0.000 0.990 97 T CA -0.505 61.434 62.100 -0.268 0.000 0.960 97 T CB 0.999 69.623 68.868 -0.405 0.000 0.948 97 T HN 0.314 nan 8.240 nan 0.000 0.438 98 I N 3.653 123.928 120.570 -0.491 0.000 2.382 98 I HA 0.390 4.559 4.170 -0.001 0.000 0.285 98 I C -0.940 174.770 176.117 -0.677 0.000 1.007 98 I CA -0.735 60.180 61.300 -0.642 0.000 1.142 98 I CB 0.876 38.440 38.000 -0.727 0.000 1.289 98 I HN 0.536 nan 8.210 nan 0.000 0.453 99 F N 5.922 125.638 119.950 -0.391 0.000 2.391 99 F HA 0.394 4.920 4.527 -0.002 0.000 0.359 99 F C -0.034 175.522 175.800 -0.406 0.000 1.122 99 F CA -0.462 57.372 58.000 -0.277 0.000 1.120 99 F CB 0.511 39.431 39.000 -0.133 0.000 1.142 99 F HN 0.239 nan 8.300 nan 0.000 0.483 100 F N 3.086 123.016 119.950 -0.034 0.000 2.421 100 F HA 0.219 4.745 4.527 -0.001 0.000 0.358 100 F C 0.714 176.510 175.800 -0.007 0.000 1.115 100 F CA -0.852 57.133 58.000 -0.024 0.000 1.160 100 F CB 0.714 39.705 39.000 -0.014 0.000 1.123 100 F HN 0.360 nan 8.300 nan 0.000 0.508 101 K N 3.994 124.467 120.400 0.123 0.000 2.491 101 K HA -0.081 4.238 4.320 -0.001 0.000 0.279 101 K C 0.083 176.726 176.600 0.073 0.000 1.026 101 K CA 0.331 56.659 56.287 0.068 0.000 1.070 101 K CB 0.161 32.684 32.500 0.039 0.000 0.887 101 K HN 0.703 nan 8.250 nan 0.000 0.481 102 D N 1.844 122.265 120.400 0.034 0.000 2.945 102 D HA -0.205 4.435 4.640 -0.001 0.000 0.225 102 D C -0.557 175.753 176.300 0.017 0.000 1.158 102 D CA 1.523 55.534 54.000 0.019 0.000 0.805 102 D CB -0.613 40.200 40.800 0.022 0.000 1.098 102 D HN 0.757 nan 8.370 nan 0.000 0.426 103 D N -2.319 118.083 120.400 0.003 0.000 3.103 103 D HA 0.532 5.171 4.640 -0.001 0.000 0.337 103 D C 0.625 176.757 176.300 -0.281 0.000 1.356 103 D CA 0.254 54.215 54.000 -0.065 0.000 0.951 103 D CB 0.452 41.281 40.800 0.049 0.000 1.438 103 D HN 0.012 nan 8.370 nan 0.000 0.562 104 G N -0.756 107.526 108.800 -0.863 0.000 2.508 104 G HA2 0.488 4.448 3.960 -0.001 0.000 0.278 104 G HA3 0.488 4.448 3.960 -0.001 0.000 0.278 104 G C -0.438 173.877 174.900 -0.975 0.000 1.389 104 G CA -0.241 43.999 45.100 -1.435 0.000 1.050 104 G HN 0.672 nan 8.290 nan 0.000 0.522 105 N N -2.780 115.489 118.700 -0.719 0.000 2.229 105 N HA 0.473 5.213 4.740 -0.001 0.000 0.298 105 N C -1.737 173.935 175.510 0.269 0.000 1.114 105 N CA -0.824 52.118 53.050 -0.178 0.000 0.776 105 N CB 1.689 39.965 38.487 -0.351 0.000 1.501 105 N HN 0.311 nan 8.380 nan 0.000 0.474 106 Y N 0.228 120.642 120.300 0.190 0.000 2.387 106 Y HA 0.505 5.054 4.550 -0.001 0.000 0.330 106 Y C -0.047 175.812 175.900 -0.068 0.000 1.133 106 Y CA -1.062 57.117 58.100 0.133 0.000 1.152 106 Y CB 1.559 40.110 38.460 0.152 0.000 1.215 106 Y HN 0.465 nan 8.280 nan 0.000 0.466 107 K N 1.491 121.961 120.400 0.116 0.000 2.426 107 K HA 0.554 4.874 4.320 -0.001 0.000 0.254 107 K C -0.784 175.821 176.600 0.009 0.000 0.936 107 K CA -0.765 55.526 56.287 0.007 0.000 0.801 107 K CB 1.955 34.444 32.500 -0.019 0.000 1.139 107 K HN 0.706 nan 8.250 nan 0.000 0.424 108 T N -0.170 114.390 114.554 0.011 0.000 2.876 108 T HA 0.513 4.863 4.350 -0.001 0.000 0.289 108 T C -0.662 174.058 174.700 0.034 0.000 1.014 108 T CA -1.010 61.095 62.100 0.008 0.000 0.986 108 T CB 1.758 70.634 68.868 0.013 0.000 1.021 108 T HN 0.552 nan 8.240 nan 0.000 0.458 109 R N 1.536 122.055 120.500 0.032 0.000 2.483 109 R HA 0.701 5.040 4.340 -0.001 0.000 0.303 109 R C -1.343 174.996 176.300 0.065 0.000 0.987 109 R CA -0.593 55.541 56.100 0.056 0.000 0.881 109 R CB 1.402 31.728 30.300 0.042 0.000 1.177 109 R HN 0.982 nan 8.270 nan 0.000 0.451 110 A N 3.757 126.637 122.820 0.100 0.000 2.374 110 A HA 0.518 4.837 4.320 -0.001 0.000 0.317 110 A C -1.103 176.542 177.584 0.101 0.000 1.094 110 A CA -0.732 51.367 52.037 0.104 0.000 0.765 110 A CB 1.537 20.616 19.000 0.132 0.000 1.268 110 A HN 0.777 nan 8.150 nan 0.000 0.438 111 E N 0.911 121.147 120.200 0.060 0.000 2.165 111 E HA 0.495 4.844 4.350 -0.001 0.000 0.266 111 E C -1.404 175.166 176.600 -0.051 0.000 0.889 111 E CA -0.631 55.779 56.400 0.018 0.000 0.756 111 E CB 2.180 31.892 29.700 0.020 0.000 1.131 111 E HN 0.342 nan 8.360 nan 0.000 0.411 112 V N 4.593 124.391 119.914 -0.194 0.000 2.378 112 V HA 0.445 4.565 4.120 -0.001 0.000 0.288 112 V C -0.134 175.750 176.094 -0.350 0.000 1.016 112 V CA -0.524 61.581 62.300 -0.325 0.000 0.840 112 V CB 0.827 32.300 31.823 -0.583 0.000 0.994 112 V HN 0.686 nan 8.190 nan 0.000 0.431 113 K N 3.373 123.639 120.400 -0.223 0.000 2.615 113 K HA 0.573 4.892 4.320 -0.001 0.000 0.291 113 K C -1.610 174.883 176.600 -0.179 0.000 1.017 113 K CA -0.932 55.266 56.287 -0.148 0.000 0.882 113 K CB 1.402 33.876 32.500 -0.042 0.000 1.522 113 K HN 0.197 nan 8.250 nan 0.000 0.412 114 F N 1.419 121.348 119.950 -0.035 0.000 2.399 114 F HA 0.233 4.759 4.527 -0.001 0.000 0.342 114 F C 0.422 176.209 175.800 -0.023 0.000 1.106 114 F CA 0.094 58.071 58.000 -0.038 0.000 1.196 114 F CB 1.057 40.014 39.000 -0.072 0.000 1.163 114 F HN 0.304 nan 8.300 nan 0.000 0.547 115 E N 2.824 123.121 120.200 0.161 0.000 2.183 115 E HA 0.362 4.711 4.350 -0.001 0.000 0.250 115 E C 0.681 177.355 176.600 0.123 0.000 0.901 115 E CA 0.005 56.468 56.400 0.106 0.000 0.741 115 E CB 1.108 30.841 29.700 0.055 0.000 1.182 115 E HN 0.824 nan 8.360 nan 0.000 0.425 116 G N 4.618 113.482 108.800 0.106 0.000 2.583 116 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.292 116 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.292 116 G C 0.539 175.506 174.900 0.111 0.000 1.203 116 G CA 0.366 45.508 45.100 0.068 0.000 0.987 116 G HN 0.512 nan 8.290 nan 0.000 0.554 117 D N 1.260 121.713 120.400 0.089 0.000 2.363 117 D HA 0.155 4.795 4.640 -0.001 0.000 0.220 117 D C 1.213 177.674 176.300 0.269 0.000 0.994 117 D CA 1.367 55.433 54.000 0.110 0.000 0.890 117 D CB -0.099 40.728 40.800 0.046 0.000 0.906 117 D HN 0.375 nan 8.370 nan 0.000 0.530 118 T N 1.805 116.496 114.554 0.230 0.000 2.799 118 T HA 0.226 4.575 4.350 -0.001 0.000 0.286 118 T C 0.070 174.781 174.700 0.019 0.000 0.973 118 T CA -0.657 61.523 62.100 0.133 0.000 1.035 118 T CB 1.984 70.887 68.868 0.058 0.000 0.932 118 T HN -0.091 nan 8.240 nan 0.000 0.469 119 L N 5.421 126.557 121.223 -0.145 0.000 2.260 119 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 119 L C -0.878 175.906 176.870 -0.143 0.000 1.057 119 L CA -0.231 54.348 54.840 -0.435 0.000 0.811 119 L CB 0.438 42.284 42.059 -0.354 0.000 1.184 119 L HN 0.405 nan 8.230 nan 0.000 0.429 120 V N 5.294 125.117 119.914 -0.151 0.000 2.513 120 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 120 V C -0.107 175.972 176.094 -0.024 0.000 1.035 120 V CA -0.844 61.429 62.300 -0.045 0.000 0.889 120 V CB 1.948 33.756 31.823 -0.025 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.440 121 N N 3.964 122.689 118.700 0.042 0.000 2.569 121 N HA 0.355 5.094 4.740 -0.001 0.000 0.254 121 N C -0.637 174.934 175.510 0.102 0.000 1.004 121 N CA -0.504 52.594 53.050 0.079 0.000 0.904 121 N CB 0.919 39.498 38.487 0.154 0.000 1.165 121 N HN 0.586 nan 8.380 nan 0.000 0.513 122 R N 3.478 124.020 120.500 0.069 0.000 2.255 122 R HA 0.520 4.859 4.340 -0.001 0.000 0.326 122 R C -0.382 175.964 176.300 0.076 0.000 0.986 122 R CA -0.472 55.671 56.100 0.071 0.000 0.847 122 R CB 1.065 31.391 30.300 0.044 0.000 1.111 122 R HN 0.505 nan 8.270 nan 0.000 0.452 123 I N 1.910 122.531 120.570 0.085 0.000 2.545 123 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 123 I C -0.372 175.754 176.117 0.015 0.000 1.040 123 I CA -0.783 60.556 61.300 0.066 0.000 1.068 123 I CB 2.418 40.474 38.000 0.094 0.000 1.251 123 I HN 0.411 nan 8.210 nan 0.000 0.424 124 E N 5.748 125.941 120.200 -0.011 0.000 2.187 124 E HA 0.659 5.008 4.350 -0.001 0.000 0.268 124 E C -1.281 175.268 176.600 -0.085 0.000 0.896 124 E CA -0.690 55.675 56.400 -0.058 0.000 0.766 124 E CB 3.026 32.701 29.700 -0.041 0.000 1.142 124 E HN 0.395 nan 8.360 nan 0.000 0.408 125 L N 2.374 123.502 121.223 -0.158 0.000 2.385 125 L HA 0.605 4.944 4.340 -0.001 0.000 0.273 125 L C -1.560 175.201 176.870 -0.182 0.000 0.990 125 L CA -0.850 53.877 54.840 -0.188 0.000 0.821 125 L CB 1.084 42.963 42.059 -0.301 0.000 1.279 125 L HN 0.252 nan 8.230 nan 0.000 0.412 126 K N 3.181 123.526 120.400 -0.091 0.000 2.413 126 K HA 0.723 5.043 4.320 -0.001 0.000 0.257 126 K C -0.507 176.147 176.600 0.090 0.000 0.946 126 K CA -0.402 55.870 56.287 -0.024 0.000 0.823 126 K CB 2.148 34.644 32.500 -0.007 0.000 1.109 126 K HN 0.702 nan 8.250 nan 0.000 0.427 127 G N 3.304 112.209 108.800 0.175 0.000 2.470 127 G HA2 0.729 4.689 3.960 -0.001 0.000 0.320 127 G HA3 0.729 4.689 3.960 -0.001 0.000 0.320 127 G C -0.579 174.572 174.900 0.418 0.000 1.245 127 G CA -0.659 44.735 45.100 0.490 0.000 0.935 127 G HN 0.615 nan 8.290 nan 0.000 0.476 128 I N -1.408 119.377 120.570 0.358 0.000 3.074 128 I HA 0.622 4.792 4.170 -0.001 0.000 0.310 128 I C -0.192 175.915 176.117 -0.015 0.000 1.153 128 I CA -0.998 60.408 61.300 0.176 0.000 0.993 128 I CB 2.565 40.608 38.000 0.070 0.000 1.237 128 I HN 0.499 nan 8.210 nan 0.000 0.443 129 D N 1.206 121.600 120.400 -0.009 0.000 3.012 129 D HA -0.189 4.450 4.640 -0.001 0.000 0.222 129 D C -0.501 175.670 176.300 -0.215 0.000 1.167 129 D CA 1.087 55.021 54.000 -0.110 0.000 0.854 129 D CB -0.692 40.020 40.800 -0.147 0.000 1.107 129 D HN 0.377 nan 8.370 nan 0.000 0.421 130 F N 0.971 120.934 119.950 0.021 0.000 2.418 130 F HA 0.188 4.714 4.527 -0.002 0.000 0.341 130 F C 1.595 177.393 175.800 -0.004 0.000 1.120 130 F CA 0.123 58.118 58.000 -0.008 0.000 1.232 130 F CB 0.581 39.566 39.000 -0.025 0.000 1.175 130 F HN -0.376 nan 8.300 nan 0.000 0.569 131 K N 2.795 123.293 120.400 0.164 0.000 2.312 131 K HA 0.032 4.351 4.320 -0.001 0.000 0.287 131 K C 0.881 177.538 176.600 0.096 0.000 1.062 131 K CA -0.372 55.974 56.287 0.097 0.000 0.934 131 K CB 0.836 33.370 32.500 0.056 0.000 1.027 131 K HN 0.520 nan 8.250 nan 0.000 0.478 132 E N 2.094 122.344 120.200 0.084 0.000 2.257 132 E HA -0.269 4.081 4.350 -0.001 0.000 0.229 132 E C 0.724 177.336 176.600 0.021 0.000 1.089 132 E CA 2.139 58.576 56.400 0.061 0.000 0.947 132 E CB -0.084 29.649 29.700 0.055 0.000 0.808 132 E HN 0.735 nan 8.360 nan 0.000 0.471 133 D N -1.313 119.100 120.400 0.021 0.000 2.440 133 D HA 0.213 4.852 4.640 -0.001 0.000 0.216 133 D C 0.906 177.209 176.300 0.005 0.000 1.150 133 D CA 0.328 54.334 54.000 0.010 0.000 0.832 133 D CB -0.363 40.446 40.800 0.016 0.000 0.992 133 D HN 0.109 nan 8.370 nan 0.000 0.502 134 G N 0.289 109.093 108.800 0.006 0.000 2.535 134 G HA2 0.030 3.989 3.960 -0.001 0.000 0.282 134 G HA3 0.030 3.989 3.960 -0.001 0.000 0.282 134 G C 0.931 175.814 174.900 -0.027 0.000 1.350 134 G CA -0.561 44.544 45.100 0.008 0.000 1.039 134 G HN -0.052 nan 8.290 nan 0.000 0.509 135 N N -0.874 117.811 118.700 -0.024 0.000 2.272 135 N HA -0.098 4.641 4.740 -0.001 0.000 0.185 135 N C 1.884 177.304 175.510 -0.150 0.000 1.014 135 N CA 0.889 53.907 53.050 -0.053 0.000 0.870 135 N CB -0.025 38.455 38.487 -0.011 0.000 0.975 135 N HN 0.376 nan 8.380 nan 0.000 0.433 136 I N 0.223 120.659 120.570 -0.224 0.000 2.834 136 I HA -0.009 4.161 4.170 -0.001 0.000 0.239 136 I C 2.091 177.893 176.117 -0.524 0.000 1.073 136 I CA 0.263 61.298 61.300 -0.441 0.000 1.459 136 I CB -0.316 37.307 38.000 -0.629 0.000 1.288 136 I HN -0.098 nan 8.210 nan 0.000 0.455 137 L N 0.447 121.429 121.223 -0.401 0.000 2.191 137 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 137 L C 2.013 178.712 176.870 -0.285 0.000 1.103 137 L CA 1.283 55.888 54.840 -0.392 0.000 0.769 137 L CB -0.814 41.112 42.059 -0.221 0.000 0.908 137 L HN 0.424 nan 8.230 nan 0.000 0.438 138 G N -2.963 105.732 108.800 -0.175 0.000 3.141 138 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.218 138 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.218 138 G C 0.217 175.132 174.900 0.026 0.000 1.170 138 G CA -0.320 44.755 45.100 -0.041 0.000 0.769 138 G HN 0.523 nan 8.290 nan 0.000 0.546 139 H N -0.116 118.880 119.070 -0.124 0.000 2.592 139 H HA -0.122 4.433 4.556 -0.001 0.000 0.323 139 H C 0.565 175.860 175.328 -0.055 0.000 1.117 139 H CA 1.235 57.220 56.048 -0.106 0.000 1.120 139 H CB -0.970 28.730 29.762 -0.104 0.000 1.561 139 H HN 0.494 nan 8.280 nan 0.000 0.409 140 K N 0.766 121.177 120.400 0.017 0.000 2.399 140 K HA 0.294 4.614 4.320 -0.001 0.000 0.204 140 K C 0.679 177.301 176.600 0.037 0.000 1.023 140 K CA -0.004 56.302 56.287 0.030 0.000 1.127 140 K CB 1.086 33.596 32.500 0.016 0.000 0.856 140 K HN 0.177 nan 8.250 nan 0.000 0.514 141 L N 1.613 122.856 121.223 0.034 0.000 2.322 141 L HA 0.286 4.625 4.340 -0.001 0.000 0.279 141 L C 0.389 177.326 176.870 0.111 0.000 1.036 141 L CA -0.741 54.133 54.840 0.057 0.000 0.807 141 L CB 1.256 43.314 42.059 -0.003 0.000 1.226 141 L HN 0.088 nan 8.230 nan 0.000 0.433 142 E N 0.722 120.997 120.200 0.124 0.000 2.392 142 E HA -0.024 4.325 4.350 -0.001 0.000 0.259 142 E C -1.106 175.631 176.600 0.229 0.000 1.108 142 E CA -0.154 56.340 56.400 0.157 0.000 0.916 142 E CB 0.803 30.578 29.700 0.125 0.000 0.989 142 E HN 0.347 nan 8.360 nan 0.000 0.432 143 Y N 4.251 124.617 120.300 0.110 0.000 2.736 143 Y HA 0.110 4.661 4.550 0.001 0.000 0.339 143 Y C -0.782 175.205 175.900 0.145 0.000 1.301 143 Y CA -0.314 57.867 58.100 0.136 0.000 1.676 143 Y CB -0.766 37.755 38.460 0.103 0.000 1.725 143 Y HN 0.483 nan 8.280 nan 0.000 0.466 144 N N 0.854 119.582 118.700 0.047 0.000 3.277 144 N HA 0.412 5.151 4.740 -0.001 0.000 0.278 144 N C -2.327 173.290 175.510 0.179 0.000 1.544 144 N CA -1.026 52.060 53.050 0.059 0.000 0.869 144 N CB 1.375 39.914 38.487 0.088 0.000 1.584 144 N HN 0.129 nan 8.380 nan 0.000 0.564 145 Y N -0.841 119.486 120.300 0.045 0.000 2.424 145 Y HA 0.409 4.957 4.550 -0.003 0.000 0.323 145 Y C -1.510 174.431 175.900 0.069 0.000 1.174 145 Y CA -0.755 57.404 58.100 0.098 0.000 1.060 145 Y CB 1.635 40.150 38.460 0.092 0.000 1.314 145 Y HN 0.564 nan 8.280 nan 0.000 0.439 146 N N 2.153 120.817 118.700 -0.061 0.000 2.508 146 N HA 0.330 5.069 4.740 -0.001 0.000 0.285 146 N C -0.737 174.664 175.510 -0.182 0.000 1.144 146 N CA -0.388 52.578 53.050 -0.141 0.000 0.978 146 N CB 1.722 40.020 38.487 -0.314 0.000 1.180 146 N HN 0.474 nan 8.380 nan 0.000 0.484 147 S N 0.305 115.884 115.700 -0.202 0.000 2.576 147 S HA 0.223 4.692 4.470 -0.001 0.000 0.276 147 S C -0.617 173.753 174.600 -0.383 0.000 1.339 147 S CA -0.100 58.027 58.200 -0.122 0.000 1.039 147 S CB 0.084 63.269 63.200 -0.026 0.000 0.902 147 S HN 0.471 nan 8.310 nan 0.000 0.516 148 H N 0.575 119.699 119.070 0.091 0.000 3.026 148 H HA 0.289 4.850 4.556 0.008 0.000 0.352 148 H C -0.780 174.547 175.328 -0.002 0.000 1.090 148 H CA -0.607 55.457 56.048 0.026 0.000 1.268 148 H CB 0.988 30.748 29.762 -0.002 0.000 1.816 148 H HN 0.575 nan 8.280 nan 0.000 0.518 149 N N 1.494 120.204 118.700 0.016 0.000 2.529 149 N HA 0.386 5.126 4.740 -0.001 0.000 0.278 149 N C -1.026 174.282 175.510 -0.337 0.000 1.146 149 N CA -0.430 52.498 53.050 -0.204 0.000 0.980 149 N CB 1.595 39.737 38.487 -0.575 0.000 1.124 149 N HN 0.064 nan 8.380 nan 0.000 0.458 150 V N 3.135 122.782 119.914 -0.445 0.000 2.407 150 V HA 0.230 4.349 4.120 -0.001 0.000 0.291 150 V C -1.146 174.698 176.094 -0.417 0.000 1.018 150 V CA -0.668 61.367 62.300 -0.442 0.000 0.842 150 V CB 0.448 31.961 31.823 -0.517 0.000 0.996 150 V HN 0.569 nan 8.190 nan 0.000 0.426 151 Y N 5.098 125.401 120.300 0.004 0.000 2.383 151 Y HA 0.543 5.089 4.550 -0.007 0.000 0.344 151 Y C 0.456 176.341 175.900 -0.025 0.000 0.986 151 Y CA -0.482 57.629 58.100 0.018 0.000 1.175 151 Y CB 0.841 39.312 38.460 0.019 0.000 1.152 151 Y HN 0.439 nan 8.280 nan 0.000 0.511 152 I N 5.948 126.480 120.570 -0.063 0.000 2.365 152 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 152 I C -0.043 176.044 176.117 -0.050 0.000 1.004 152 I CA -0.504 60.736 61.300 -0.100 0.000 1.311 152 I CB 0.825 38.633 38.000 -0.320 0.000 1.401 152 I HN 0.595 nan 8.210 nan 0.000 0.491 153 M N 4.514 124.110 119.600 -0.007 0.000 2.572 153 M HA 0.781 5.260 4.480 -0.001 0.000 0.299 153 M C -0.647 175.630 176.300 -0.038 0.000 1.205 153 M CA -0.888 54.414 55.300 0.004 0.000 0.876 153 M CB 1.967 34.584 32.600 0.029 0.000 1.728 153 M HN 0.471 nan 8.290 nan 0.000 0.458 154 A N 0.825 123.629 122.820 -0.026 0.000 2.483 154 A HA 0.272 4.591 4.320 -0.001 0.000 0.238 154 A C -0.468 177.083 177.584 -0.054 0.000 1.070 154 A CA 0.142 52.143 52.037 -0.061 0.000 0.770 154 A CB -0.025 18.962 19.000 -0.020 0.000 1.008 154 A HN 0.833 nan 8.150 nan 0.000 0.497 155 D N 1.042 121.393 120.400 -0.083 0.000 2.502 155 D HA 0.239 4.879 4.640 -0.001 0.000 0.301 155 D C 0.811 177.087 176.300 -0.041 0.000 1.202 155 D CA -0.243 53.725 54.000 -0.053 0.000 0.878 155 D CB 0.247 41.008 40.800 -0.065 0.000 1.062 155 D HN 0.556 nan 8.370 nan 0.000 0.499 156 K N 0.440 120.828 120.400 -0.020 0.000 2.148 156 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 156 K C 1.822 178.424 176.600 0.003 0.000 1.050 156 K CA 0.998 57.281 56.287 -0.006 0.000 0.942 156 K CB 0.199 32.702 32.500 0.004 0.000 0.724 156 K HN 0.450 nan 8.250 nan 0.000 0.446 157 Q N 0.952 120.754 119.800 0.004 0.000 2.369 157 Q HA -0.064 4.276 4.340 -0.001 0.000 0.206 157 Q C 0.862 176.870 176.000 0.013 0.000 0.963 157 Q CA 1.117 56.925 55.803 0.010 0.000 0.894 157 Q CB -0.051 28.693 28.738 0.010 0.000 0.965 157 Q HN 0.147 nan 8.270 nan 0.000 0.475 158 K N 0.555 120.960 120.400 0.008 0.000 2.399 158 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 158 K C -0.233 176.382 176.600 0.025 0.000 1.023 158 K CA -0.054 56.243 56.287 0.016 0.000 1.127 158 K CB 0.303 32.810 32.500 0.013 0.000 0.856 158 K HN 0.095 nan 8.250 nan 0.000 0.514 159 N N 0.885 119.599 118.700 0.024 0.000 2.721 159 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 159 N C -0.467 175.075 175.510 0.055 0.000 1.072 159 N CA 1.130 54.209 53.050 0.050 0.000 0.710 159 N CB -0.900 37.632 38.487 0.075 0.000 0.993 159 N HN 0.519 nan 8.380 nan 0.000 0.547 160 G N -1.287 107.466 108.800 -0.079 0.000 2.793 160 G HA2 0.650 4.609 3.960 -0.001 0.000 0.248 160 G HA3 0.650 4.609 3.960 -0.001 0.000 0.248 160 G C -0.696 173.899 174.900 -0.509 0.000 1.198 160 G CA -0.272 44.620 45.100 -0.347 0.000 0.865 160 G HN 0.608 nan 8.290 nan 0.000 0.534 161 I N -2.353 117.818 120.570 -0.665 0.000 3.002 161 I HA 0.875 5.044 4.170 -0.001 0.000 0.310 161 I C -1.100 174.895 176.117 -0.203 0.000 1.087 161 I CA -1.216 59.812 61.300 -0.453 0.000 1.017 161 I CB 2.566 40.177 38.000 -0.647 0.000 1.226 161 I HN 0.366 nan 8.210 nan 0.000 0.443 162 K N 2.912 123.258 120.400 -0.090 0.000 2.385 162 K HA 0.851 5.170 4.320 -0.001 0.000 0.248 162 K C -1.592 175.041 176.600 0.055 0.000 0.955 162 K CA -0.943 55.351 56.287 0.012 0.000 0.816 162 K CB 3.007 35.532 32.500 0.042 0.000 1.250 162 K HN 0.475 nan 8.250 nan 0.000 0.434 163 V N 0.967 120.953 119.914 0.120 0.000 2.932 163 V HA 0.432 4.552 4.120 -0.001 0.000 0.307 163 V C -1.122 175.084 176.094 0.187 0.000 1.147 163 V CA -0.964 61.444 62.300 0.180 0.000 0.951 163 V CB 2.063 34.036 31.823 0.250 0.000 1.031 163 V HN 0.901 nan 8.190 nan 0.000 0.426 164 N N 3.307 122.119 118.700 0.186 0.000 2.454 164 N HA 0.698 5.438 4.740 -0.001 0.000 0.291 164 N C -1.770 173.812 175.510 0.120 0.000 1.079 164 N CA -0.191 52.833 53.050 -0.044 0.000 0.893 164 N CB 2.581 41.015 38.487 -0.088 0.000 1.512 164 N HN 0.676 nan 8.380 nan 0.000 0.497 165 F N 0.272 120.106 119.950 -0.194 0.000 2.719 165 F HA 0.541 5.067 4.527 -0.001 0.000 0.309 165 F C -1.690 174.000 175.800 -0.182 0.000 1.138 165 F CA -1.018 56.898 58.000 -0.139 0.000 0.943 165 F CB 0.987 39.910 39.000 -0.129 0.000 1.304 165 F HN 0.066 nan 8.300 nan 0.000 0.445 166 K N 2.774 123.171 120.400 -0.005 0.000 2.274 166 K HA 0.618 4.938 4.320 -0.001 0.000 0.262 166 K C -1.290 175.192 176.600 -0.197 0.000 0.961 166 K CA -0.812 55.404 56.287 -0.119 0.000 0.833 166 K CB 2.037 34.500 32.500 -0.061 0.000 1.102 166 K HN 0.451 nan 8.250 nan 0.000 0.436 167 I N 3.107 123.480 120.570 -0.329 0.000 2.412 167 I HA 0.317 4.486 4.170 -0.001 0.000 0.296 167 I C 0.021 175.894 176.117 -0.405 0.000 0.987 167 I CA -0.760 60.174 61.300 -0.611 0.000 1.180 167 I CB 1.559 39.209 38.000 -0.582 0.000 1.340 167 I HN 0.486 nan 8.210 nan 0.000 0.455 168 R N 5.232 125.583 120.500 -0.248 0.000 2.288 168 R HA 0.371 4.710 4.340 -0.001 0.000 0.326 168 R C -0.719 175.459 176.300 -0.203 0.000 0.959 168 R CA -0.706 55.307 56.100 -0.144 0.000 0.834 168 R CB 1.120 31.420 30.300 0.000 0.000 1.157 168 R HN 0.466 nan 8.270 nan 0.000 0.470 169 H N 2.117 121.185 119.070 -0.003 0.000 2.620 169 H HA 0.147 4.704 4.556 0.001 0.000 0.313 169 H C -0.062 175.275 175.328 0.014 0.000 1.075 169 H CA -0.515 55.525 56.048 -0.014 0.000 1.397 169 H CB 0.864 30.663 29.762 0.062 0.000 1.446 169 H HN 0.332 nan 8.280 nan 0.000 0.493 170 N N 3.357 122.128 118.700 0.119 0.000 2.468 170 N HA 0.065 4.804 4.740 -0.001 0.000 0.265 170 N C 0.444 176.015 175.510 0.102 0.000 1.199 170 N CA 0.079 53.183 53.050 0.089 0.000 0.928 170 N CB 0.828 39.356 38.487 0.068 0.000 1.059 170 N HN 0.457 nan 8.380 nan 0.000 0.467 171 I N 1.297 121.917 120.570 0.082 0.000 2.612 171 I HA 0.034 4.203 4.170 -0.001 0.000 0.295 171 I C 1.877 178.029 176.117 0.059 0.000 1.011 171 I CA -0.526 60.815 61.300 0.069 0.000 1.326 171 I CB 1.006 39.041 38.000 0.059 0.000 1.427 171 I HN 0.584 nan 8.210 nan 0.000 0.537 172 E N 2.345 122.578 120.200 0.055 0.000 2.153 172 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 172 E C 0.758 177.382 176.600 0.040 0.000 0.988 172 E CA 1.244 57.675 56.400 0.050 0.000 0.811 172 E CB -0.330 29.398 29.700 0.047 0.000 0.746 172 E HN 0.777 nan 8.360 nan 0.000 0.466 173 D N 0.419 120.840 120.400 0.036 0.000 2.371 173 D HA 0.000 4.640 4.640 -0.001 0.000 0.234 173 D C 1.355 177.672 176.300 0.029 0.000 1.049 173 D CA 0.833 54.851 54.000 0.030 0.000 0.907 173 D CB 0.139 40.955 40.800 0.026 0.000 0.891 173 D HN 0.389 nan 8.370 nan 0.000 0.531 174 G N -0.981 107.839 108.800 0.034 0.000 2.225 174 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 174 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 174 G C 0.503 175.422 174.900 0.031 0.000 0.988 174 G CA 0.451 45.570 45.100 0.031 0.000 0.625 174 G HN 0.649 nan 8.290 nan 0.000 0.527 175 S N -0.946 114.774 115.700 0.034 0.000 2.598 175 S HA 0.776 5.246 4.470 -0.001 0.000 0.267 175 S C 0.505 175.132 174.600 0.044 0.000 1.189 175 S CA 0.467 58.687 58.200 0.034 0.000 1.010 175 S CB 1.139 64.359 63.200 0.032 0.000 1.084 175 S HN 1.677 nan 8.310 nan 0.000 0.541 176 V N 0.666 120.608 119.914 0.046 0.000 2.876 176 V HA 0.710 4.829 4.120 -0.001 0.000 0.312 176 V C -1.123 175.017 176.094 0.076 0.000 1.085 176 V CA -0.992 61.344 62.300 0.060 0.000 0.945 176 V CB 1.470 33.317 31.823 0.041 0.000 1.017 176 V HN 0.760 nan 8.190 nan 0.000 0.428 177 Q N 3.220 123.093 119.800 0.122 0.000 2.368 177 Q HA 0.557 4.896 4.340 -0.001 0.000 0.256 177 Q C -0.983 175.113 176.000 0.161 0.000 0.980 177 Q CA -0.309 55.595 55.803 0.169 0.000 0.887 177 Q CB 1.099 29.983 28.738 0.244 0.000 1.221 177 Q HN 0.871 nan 8.270 nan 0.000 0.458 178 L N 2.867 124.145 121.223 0.092 0.000 2.410 178 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 178 L C -0.122 176.738 176.870 -0.018 0.000 1.152 178 L CA -0.563 54.285 54.840 0.013 0.000 0.855 178 L CB 0.757 42.813 42.059 -0.005 0.000 1.129 178 L HN 0.760 nan 8.230 nan 0.000 0.463 179 A N 3.590 126.321 122.820 -0.148 0.000 2.360 179 A HA 0.339 4.658 4.320 -0.001 0.000 0.309 179 A C -0.635 176.798 177.584 -0.252 0.000 1.311 179 A CA -0.692 51.096 52.037 -0.415 0.000 0.805 179 A CB 0.377 19.098 19.000 -0.465 0.000 1.144 179 A HN 0.647 nan 8.150 nan 0.000 0.486 180 D N 1.958 122.228 120.400 -0.215 0.000 2.316 180 D HA 0.268 4.907 4.640 -0.001 0.000 0.245 180 D C -0.672 175.526 176.300 -0.170 0.000 1.171 180 D CA 0.503 54.428 54.000 -0.125 0.000 0.856 180 D CB 0.683 41.501 40.800 0.031 0.000 1.090 180 D HN 0.579 nan 8.370 nan 0.000 0.476 181 H N 1.681 120.385 119.070 -0.611 0.000 2.467 181 H HA 0.301 4.858 4.556 0.001 0.000 0.326 181 H C -0.748 174.198 175.328 -0.637 0.000 1.094 181 H CA -0.125 55.515 56.048 -0.679 0.000 1.253 181 H CB 0.657 29.542 29.762 -1.462 0.000 1.439 181 H HN 0.307 nan 8.280 nan 0.000 0.479 182 Y N 1.278 121.542 120.300 -0.060 0.000 2.376 182 Y HA 0.348 4.899 4.550 0.002 0.000 0.340 182 Y C -0.048 175.879 175.900 0.045 0.000 0.965 182 Y CA -0.638 57.482 58.100 0.033 0.000 1.078 182 Y CB 1.863 40.390 38.460 0.112 0.000 1.193 182 Y HN 0.545 nan 8.280 nan 0.000 0.452 183 Q N 2.553 122.475 119.800 0.204 0.000 2.389 183 Q HA 0.556 4.895 4.340 -0.001 0.000 0.277 183 Q C -1.892 174.204 176.000 0.160 0.000 1.082 183 Q CA -0.898 55.020 55.803 0.191 0.000 0.810 183 Q CB 2.576 31.462 28.738 0.246 0.000 1.374 183 Q HN 0.805 nan 8.270 nan 0.000 0.422 184 Q N 1.700 121.582 119.800 0.137 0.000 2.315 184 Q HA 0.490 4.830 4.340 -0.001 0.000 0.273 184 Q C -1.800 174.261 176.000 0.101 0.000 1.053 184 Q CA -0.657 55.198 55.803 0.087 0.000 0.817 184 Q CB 2.022 30.807 28.738 0.079 0.000 1.326 184 Q HN 0.612 nan 8.270 nan 0.000 0.423 185 N N 0.568 119.285 118.700 0.029 0.000 2.238 185 N HA 0.636 5.375 4.740 -0.001 0.000 0.302 185 N C -1.645 173.893 175.510 0.046 0.000 1.072 185 N CA -0.523 52.580 53.050 0.088 0.000 0.792 185 N CB 2.255 40.767 38.487 0.041 0.000 1.425 185 N HN 0.543 nan 8.380 nan 0.000 0.478 186 T N -2.094 112.611 114.554 0.251 0.000 2.933 186 T HA 0.605 4.954 4.350 -0.001 0.000 0.305 186 T C -3.115 171.824 174.700 0.398 0.000 1.092 186 T CA -2.025 60.236 62.100 0.269 0.000 1.008 186 T CB 2.198 71.159 68.868 0.155 0.000 1.102 186 T HN 0.133 nan 8.240 nan 0.000 0.469 187 P HA 0.319 nan 4.420 nan 0.000 0.269 187 P C 0.536 177.948 177.300 0.187 0.000 1.209 187 P CA -0.466 62.788 63.100 0.256 0.000 0.776 187 P CB 0.947 32.738 31.700 0.151 0.000 0.876 188 I N 0.510 121.172 120.570 0.153 0.000 2.480 188 I HA 0.021 4.190 4.170 -0.001 0.000 0.251 188 I C 1.685 177.849 176.117 0.078 0.000 1.124 188 I CA 0.779 62.143 61.300 0.107 0.000 1.444 188 I CB -0.581 37.469 38.000 0.084 0.000 1.098 188 I HN 0.430 nan 8.210 nan 0.000 0.428 189 G N -0.175 108.666 108.800 0.068 0.000 2.634 189 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.255 189 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.255 189 G C -0.038 174.890 174.900 0.047 0.000 1.205 189 G CA -0.022 45.107 45.100 0.049 0.000 0.884 189 G HN 0.126 nan 8.290 nan 0.000 0.549 190 D N -1.106 119.315 120.400 0.035 0.000 2.349 190 D HA 0.165 4.805 4.640 -0.001 0.000 0.214 190 D C 1.594 177.910 176.300 0.027 0.000 1.063 190 D CA 0.342 54.362 54.000 0.033 0.000 0.847 190 D CB -0.117 40.700 40.800 0.027 0.000 0.933 190 D HN 0.475 nan 8.370 nan 0.000 0.513 191 G N 0.888 109.700 108.800 0.021 0.000 2.606 191 G HA2 0.346 4.305 3.960 -0.001 0.000 0.252 191 G HA3 0.346 4.305 3.960 -0.001 0.000 0.252 191 G C -2.045 172.861 174.900 0.010 0.000 1.206 191 G CA -0.830 44.277 45.100 0.011 0.000 0.861 191 G HN 0.075 nan 8.290 nan 0.000 0.561 192 P HA 0.316 nan 4.420 nan 0.000 0.272 192 P C -0.193 177.099 177.300 -0.013 0.000 1.223 192 P CA -0.212 62.890 63.100 0.002 0.000 0.784 192 P CB 1.219 32.917 31.700 -0.004 0.000 0.923 193 V N -0.847 119.066 119.914 -0.001 0.000 3.040 193 V HA 0.503 4.623 4.120 -0.001 0.000 0.312 193 V C -0.289 175.805 176.094 -0.001 0.000 1.115 193 V CA -1.311 60.971 62.300 -0.031 0.000 0.998 193 V CB 1.632 33.454 31.823 -0.002 0.000 1.042 193 V HN 0.268 nan 8.190 nan 0.000 0.433 194 L N 3.195 124.394 121.223 -0.041 0.000 2.313 194 L HA 0.443 4.782 4.340 -0.001 0.000 0.282 194 L C -0.376 176.551 176.870 0.094 0.000 1.092 194 L CA -0.065 54.764 54.840 -0.018 0.000 0.831 194 L CB 0.639 42.635 42.059 -0.104 0.000 1.159 194 L HN 0.484 nan 8.230 nan 0.000 0.442 195 L N 6.240 127.513 121.223 0.083 0.000 2.282 195 L HA 0.509 4.848 4.340 -0.001 0.000 0.288 195 L C -1.961 174.975 176.870 0.109 0.000 1.033 195 L CA -1.765 53.127 54.840 0.086 0.000 0.807 195 L CB 1.642 43.733 42.059 0.053 0.000 1.209 195 L HN 0.421 nan 8.230 nan 0.000 0.423 196 P HA 0.225 nan 4.420 nan 0.000 0.284 196 P C -1.079 176.314 177.300 0.156 0.000 1.258 196 P CA -0.679 62.562 63.100 0.235 0.000 0.824 196 P CB 1.205 33.082 31.700 0.296 0.000 1.038 197 D N 1.008 121.433 120.400 0.043 0.000 2.390 197 D HA 0.017 4.656 4.640 -0.001 0.000 0.236 197 D C 0.358 176.708 176.300 0.083 0.000 1.189 197 D CA 0.503 54.465 54.000 -0.063 0.000 0.887 197 D CB -0.017 40.598 40.800 -0.309 0.000 1.198 197 D HN 0.252 nan 8.370 nan 0.000 0.444 198 N N 2.269 121.019 118.700 0.082 0.000 2.359 198 N HA -0.012 4.727 4.740 -0.001 0.000 0.261 198 N C 0.187 175.821 175.510 0.207 0.000 1.267 198 N CA 0.624 53.751 53.050 0.128 0.000 0.864 198 N CB 0.078 38.623 38.487 0.097 0.000 1.063 198 N HN 0.468 nan 8.380 nan 0.000 0.474 199 H N -0.479 118.645 119.070 0.089 0.000 2.905 199 H HA 0.419 4.973 4.556 -0.002 0.000 0.280 199 H C -1.140 174.278 175.328 0.151 0.000 1.445 199 H CA -0.883 55.209 56.048 0.073 0.000 1.165 199 H CB 0.649 30.373 29.762 -0.064 0.000 1.857 199 H HN 0.489 nan 8.280 nan 0.000 0.567 200 Y N -0.356 119.888 120.300 -0.093 0.000 2.602 200 Y HA 0.717 5.266 4.550 -0.003 0.000 0.342 200 Y C -1.482 174.285 175.900 -0.222 0.000 1.029 200 Y CA -1.453 56.441 58.100 -0.344 0.000 1.080 200 Y CB 1.619 39.660 38.460 -0.698 0.000 1.284 200 Y HN 0.480 nan 8.280 nan 0.000 0.485 201 L N 2.467 123.643 121.223 -0.078 0.000 2.322 201 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 201 L C -0.566 176.331 176.870 0.044 0.000 1.014 201 L CA -0.922 53.853 54.840 -0.109 0.000 0.815 201 L CB 2.054 44.083 42.059 -0.050 0.000 1.247 201 L HN 0.738 nan 8.230 nan 0.000 0.421 202 S N 2.029 117.712 115.700 -0.027 0.000 2.438 202 S HA 0.500 4.969 4.470 -0.001 0.000 0.293 202 S C -0.916 173.660 174.600 -0.040 0.000 1.141 202 S CA -0.362 57.882 58.200 0.073 0.000 1.080 202 S CB 0.395 63.648 63.200 0.088 0.000 0.978 202 S HN 0.229 nan 8.310 nan 0.000 0.479 203 Y N 1.982 122.291 120.300 0.015 0.000 2.360 203 Y HA 0.448 4.995 4.550 -0.005 0.000 0.337 203 Y C 0.371 176.323 175.900 0.086 0.000 1.039 203 Y CA -0.602 57.522 58.100 0.041 0.000 1.109 203 Y CB 1.422 39.894 38.460 0.019 0.000 1.201 203 Y HN 0.518 nan 8.280 nan 0.000 0.458 204 Q N 1.688 121.635 119.800 0.245 0.000 2.321 204 Q HA 0.630 4.969 4.340 -0.001 0.000 0.270 204 Q C -1.308 174.838 176.000 0.244 0.000 1.032 204 Q CA -0.654 55.290 55.803 0.235 0.000 0.784 204 Q CB 2.173 31.049 28.738 0.231 0.000 1.264 204 Q HN 0.555 nan 8.270 nan 0.000 0.448 205 S N 1.042 116.870 115.700 0.214 0.000 2.538 205 S HA 0.866 5.336 4.470 -0.001 0.000 0.288 205 S C -1.343 173.324 174.600 0.112 0.000 1.108 205 S CA -0.797 57.469 58.200 0.110 0.000 0.971 205 S CB 1.740 64.901 63.200 -0.066 0.000 1.041 205 S HN 0.624 nan 8.310 nan 0.000 0.483 206 A N 3.353 126.211 122.820 0.063 0.000 2.343 206 A HA 0.784 5.103 4.320 -0.001 0.000 0.308 206 A C -0.920 176.661 177.584 -0.006 0.000 1.092 206 A CA -0.655 51.415 52.037 0.055 0.000 0.751 206 A CB 0.607 19.656 19.000 0.083 0.000 1.203 206 A HN 0.783 nan 8.150 nan 0.000 0.452 207 L N 2.430 123.616 121.223 -0.063 0.000 2.317 207 L HA 0.750 5.090 4.340 -0.001 0.000 0.281 207 L C 0.487 177.335 176.870 -0.036 0.000 1.024 207 L CA -0.385 54.344 54.840 -0.186 0.000 0.810 207 L CB 1.766 43.442 42.059 -0.638 0.000 1.240 207 L HN 0.940 nan 8.230 nan 0.000 0.427 208 S N 1.684 117.447 115.700 0.105 0.000 2.752 208 S HA 0.688 5.157 4.470 -0.001 0.000 0.284 208 S C -1.323 173.393 174.600 0.194 0.000 1.189 208 S CA -1.121 57.204 58.200 0.208 0.000 0.835 208 S CB 2.642 65.903 63.200 0.103 0.000 1.192 208 S HN 0.393 nan 8.310 nan 0.000 0.506 209 K N 0.840 121.311 120.400 0.118 0.000 2.375 209 K HA 0.473 4.793 4.320 -0.001 0.000 0.249 209 K C -1.763 174.968 176.600 0.220 0.000 0.942 209 K CA -0.516 55.829 56.287 0.097 0.000 0.806 209 K CB 1.873 34.353 32.500 -0.032 0.000 1.227 209 K HN 0.795 nan 8.250 nan 0.000 0.430 210 D N 3.291 123.953 120.400 0.436 0.000 2.339 210 D HA 0.151 4.791 4.640 -0.001 0.000 0.241 210 D C -1.564 174.754 176.300 0.031 0.000 1.183 210 D CA -2.051 51.997 54.000 0.079 0.000 0.859 210 D CB 1.192 41.904 40.800 -0.145 0.000 1.067 210 D HN 0.058 nan 8.370 nan 0.000 0.484 211 P HA -0.051 nan 4.420 nan 0.000 0.225 211 P C 0.340 177.628 177.300 -0.020 0.000 1.148 211 P CA 0.581 63.687 63.100 0.010 0.000 0.779 211 P CB 0.347 32.051 31.700 0.007 0.000 0.780 212 N N -0.286 118.383 118.700 -0.052 0.000 2.270 212 N HA 0.011 4.750 4.740 -0.001 0.000 0.198 212 N C 0.193 175.638 175.510 -0.108 0.000 1.117 212 N CA 0.292 53.302 53.050 -0.067 0.000 0.845 212 N CB 0.161 38.610 38.487 -0.064 0.000 0.980 212 N HN 0.198 nan 8.380 nan 0.000 0.486 213 E N 1.251 121.347 120.200 -0.173 0.000 2.109 213 E HA 0.193 4.542 4.350 -0.001 0.000 0.278 213 E C 0.534 177.047 176.600 -0.145 0.000 0.954 213 E CA -0.372 55.862 56.400 -0.277 0.000 0.779 213 E CB 0.722 29.967 29.700 -0.759 0.000 1.093 213 E HN -0.204 nan 8.360 nan 0.000 0.401 214 K N 3.341 123.695 120.400 -0.077 0.000 2.365 214 K HA 0.133 4.453 4.320 -0.001 0.000 0.197 214 K C 0.362 176.982 176.600 0.032 0.000 1.042 214 K CA 0.319 56.600 56.287 -0.010 0.000 0.987 214 K CB 0.118 32.613 32.500 -0.008 0.000 0.779 214 K HN 0.382 nan 8.250 nan 0.000 0.484 215 R N 1.322 121.837 120.500 0.024 0.000 2.583 215 R HA 0.086 4.425 4.340 -0.001 0.000 0.268 215 R C -0.069 176.366 176.300 0.225 0.000 1.101 215 R CA -0.564 55.592 56.100 0.094 0.000 1.180 215 R CB 0.316 30.660 30.300 0.073 0.000 1.128 215 R HN -0.084 nan 8.270 nan 0.000 0.568 216 D N 1.454 122.009 120.400 0.259 0.000 2.343 216 D HA 0.051 4.691 4.640 -0.001 0.000 0.255 216 D C -0.625 175.984 176.300 0.516 0.000 1.187 216 D CA 0.465 54.693 54.000 0.380 0.000 0.875 216 D CB 0.356 41.372 40.800 0.359 0.000 1.136 216 D HN 0.509 nan 8.370 nan 0.000 0.469 217 H N 1.536 120.638 119.070 0.053 0.000 2.960 217 H HA 0.540 5.096 4.556 -0.001 0.000 0.323 217 H C -1.648 173.028 175.328 -1.085 0.000 1.326 217 H CA -1.131 54.662 56.048 -0.426 0.000 1.124 217 H CB 0.996 30.637 29.762 -0.203 0.000 1.853 217 H HN 0.417 nan 8.280 nan 0.000 0.536 218 M N 2.160 121.149 119.600 -1.019 0.000 2.322 218 M HA 0.431 4.911 4.480 -0.001 0.000 0.286 218 M C -2.077 174.140 176.300 -0.138 0.000 1.111 218 M CA -0.759 54.137 55.300 -0.673 0.000 0.941 218 M CB 2.124 34.310 32.600 -0.690 0.000 1.671 218 M HN 0.379 nan 8.290 nan 0.000 0.470 219 V N 5.180 125.080 119.914 -0.023 0.000 2.394 219 V HA 0.564 4.684 4.120 -0.001 0.000 0.282 219 V C -0.890 175.220 176.094 0.027 0.000 1.031 219 V CA -0.679 61.627 62.300 0.010 0.000 0.881 219 V CB 1.485 33.325 31.823 0.029 0.000 0.982 219 V HN 0.753 nan 8.190 nan 0.000 0.451 220 L N 6.542 127.785 121.223 0.034 0.000 2.381 220 L HA 0.740 5.080 4.340 -0.001 0.000 0.274 220 L C -1.180 175.676 176.870 -0.022 0.000 0.988 220 L CA -0.415 54.456 54.840 0.051 0.000 0.824 220 L CB 1.666 43.856 42.059 0.218 0.000 1.263 220 L HN 0.600 nan 8.230 nan 0.000 0.410 221 L N 4.497 125.693 121.223 -0.046 0.000 2.325 221 L HA 0.637 4.977 4.340 -0.001 0.000 0.281 221 L C -0.929 175.854 176.870 -0.145 0.000 1.004 221 L CA 0.195 54.959 54.840 -0.128 0.000 0.823 221 L CB 1.512 43.524 42.059 -0.078 0.000 1.236 221 L HN 0.730 nan 8.230 nan 0.000 0.415 222 E N 4.112 124.146 120.200 -0.277 0.000 2.266 222 E HA 0.472 4.822 4.350 -0.001 0.000 0.268 222 E C -1.710 174.597 176.600 -0.489 0.000 0.879 222 E CA -0.578 55.715 56.400 -0.178 0.000 0.762 222 E CB 2.205 31.896 29.700 -0.015 0.000 1.199 222 E HN 0.413 nan 8.360 nan 0.000 0.422 223 F N 1.011 120.954 119.950 -0.012 0.000 2.520 223 F HA 0.456 4.984 4.527 0.002 0.000 0.322 223 F C -0.370 175.319 175.800 -0.185 0.000 1.103 223 F CA -0.813 57.153 58.000 -0.058 0.000 0.926 223 F CB 1.775 40.761 39.000 -0.024 0.000 1.154 223 F HN 0.069 nan 8.300 nan 0.000 0.453 224 V N 1.972 121.826 119.914 -0.099 0.000 2.569 224 V HA 0.595 4.714 4.120 -0.001 0.000 0.301 224 V C -0.735 175.218 176.094 -0.235 0.000 1.044 224 V CA -0.650 61.408 62.300 -0.404 0.000 0.874 224 V CB 2.009 33.398 31.823 -0.723 0.000 1.002 224 V HN 0.806 nan 8.190 nan 0.000 0.424 225 T N 3.464 117.867 114.554 -0.251 0.000 2.881 225 T HA 0.727 5.076 4.350 -0.001 0.000 0.290 225 T C 0.071 174.560 174.700 -0.353 0.000 1.000 225 T CA -0.315 61.645 62.100 -0.232 0.000 0.978 225 T CB 1.849 70.632 68.868 -0.141 0.000 0.997 225 T HN 0.975 nan 8.240 nan 0.000 0.443 226 A N 2.279 124.788 122.820 -0.518 0.000 2.371 226 A HA 0.882 5.201 4.320 -0.001 0.000 0.257 226 A C 0.297 177.570 177.584 -0.519 0.000 1.089 226 A CA -0.275 51.369 52.037 -0.655 0.000 0.794 226 A CB 0.108 18.306 19.000 -1.337 0.000 1.029 226 A HN 1.266 nan 8.150 nan 0.000 0.488 227 A N -0.218 122.223 122.820 -0.631 0.000 2.581 227 A HA 0.792 5.111 4.320 -0.001 0.000 0.290 227 A C 0.509 177.718 177.584 -0.625 0.000 1.119 227 A CA 0.005 51.674 52.037 -0.614 0.000 0.670 227 A CB 0.262 18.846 19.000 -0.695 0.000 1.280 227 A HN 2.643 nan 8.150 nan 0.000 0.425 228 G N -1.204 107.432 108.800 -0.274 0.000 2.163 228 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.213 228 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.213 228 G C -0.159 174.784 174.900 0.073 0.000 0.991 228 G CA 0.158 45.267 45.100 0.014 0.000 0.653 228 G HN 1.076 nan 8.290 nan 0.000 0.518 229 I N 2.913 123.506 120.570 0.039 0.000 2.405 229 I HA 0.357 4.526 4.170 -0.001 0.000 0.280 229 I C 1.071 177.321 176.117 0.222 0.000 1.027 229 I CA -0.166 61.186 61.300 0.087 0.000 1.161 229 I CB 1.218 39.215 38.000 -0.005 0.000 1.300 229 I HN 0.271 nan 8.210 nan 0.000 0.463 230 T N 0.000 114.631 114.554 0.129 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.132 62.100 0.053 0.000 1.349 230 T CB 0.000 68.881 68.868 0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658