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 1m5d_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 T N 1.537 116.105 114.554 0.025 0.000 2.902 5 T HA 0.136 4.487 4.350 0.001 0.000 0.301 5 T C 0.030 174.736 174.700 0.009 0.000 1.012 5 T CA -0.350 61.776 62.100 0.044 0.000 1.151 5 T CB 0.416 69.304 68.868 0.033 0.000 0.946 5 T HN 0.313 nan 8.240 nan 0.000 0.542 6 V N 4.978 124.897 119.914 0.008 0.000 2.488 6 V HA 0.142 4.263 4.120 0.001 0.000 0.277 6 V C 0.431 176.518 176.094 -0.011 0.000 1.046 6 V CA -0.536 61.696 62.300 -0.113 0.000 0.986 6 V CB 1.296 32.844 31.823 -0.459 0.000 0.989 6 V HN 0.661 nan 8.190 nan 0.000 0.475 7 V N 6.673 126.560 119.914 -0.045 0.000 2.408 7 V HA 0.238 4.358 4.120 0.001 0.000 0.267 7 V C 0.111 176.190 176.094 -0.026 0.000 1.047 7 V CA -0.275 62.019 62.300 -0.011 0.000 0.937 7 V CB 1.382 33.191 31.823 -0.024 0.000 0.999 7 V HN 0.611 nan 8.190 nan 0.000 0.472 8 V N 4.401 124.328 119.914 0.021 0.000 2.394 8 V HA 0.380 4.501 4.120 0.001 0.000 0.282 8 V C 0.429 176.500 176.094 -0.040 0.000 1.031 8 V CA -0.240 62.054 62.300 -0.010 0.000 0.881 8 V CB 1.762 33.610 31.823 0.040 0.000 0.982 8 V HN 0.892 nan 8.190 nan 0.000 0.451 9 T N 3.697 118.210 114.554 -0.068 0.000 2.829 9 T HA 0.624 4.974 4.350 0.001 0.000 0.282 9 T C -0.255 174.379 174.700 -0.110 0.000 0.990 9 T CA 0.032 62.081 62.100 -0.086 0.000 1.028 9 T CB 1.337 70.158 68.868 -0.078 0.000 0.951 9 T HN 0.935 nan 8.240 nan 0.000 0.460 10 T N 3.554 118.020 114.554 -0.146 0.000 2.647 10 T HA 0.721 5.072 4.350 0.001 0.000 0.295 10 T C -1.666 172.909 174.700 -0.207 0.000 1.126 10 T CA -0.674 61.324 62.100 -0.170 0.000 1.040 10 T CB 1.179 69.939 68.868 -0.181 0.000 1.472 10 T HN 0.693 nan 8.240 nan 0.000 0.500 11 I N 1.098 121.536 120.570 -0.220 0.000 2.769 11 I HA 0.532 4.702 4.170 0.001 0.000 0.298 11 I C -1.282 174.737 176.117 -0.164 0.000 1.128 11 I CA -1.309 59.850 61.300 -0.236 0.000 1.031 11 I CB 1.827 39.583 38.000 -0.408 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 5.670 126.821 121.223 -0.120 0.000 2.407 12 L HA 0.325 4.666 4.340 0.001 0.000 0.282 12 L C -0.694 176.169 176.870 -0.012 0.000 1.110 12 L CA 0.323 55.128 54.840 -0.058 0.000 0.863 12 L CB 0.011 42.053 42.059 -0.029 0.000 1.207 12 L HN 0.478 nan 8.230 nan 0.000 0.454 13 E N 2.238 122.446 120.200 0.014 0.000 2.334 13 E HA 0.255 4.606 4.350 0.001 0.000 0.280 13 E C -1.151 175.477 176.600 0.046 0.000 0.899 13 E CA -0.334 56.118 56.400 0.086 0.000 0.813 13 E CB 1.461 31.256 29.700 0.158 0.000 1.318 13 E HN 0.366 nan 8.360 nan 0.000 0.399 14 S N 5.707 121.387 115.700 -0.034 0.000 2.564 14 S HA 0.264 4.735 4.470 0.001 0.000 0.278 14 S C -1.852 172.360 174.600 -0.647 0.000 1.333 14 S CA -0.768 57.256 58.200 -0.294 0.000 1.048 14 S CB 0.939 64.055 63.200 -0.141 0.000 0.900 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.193 nan 4.420 nan 0.000 0.259 15 P C -0.035 176.744 177.300 -0.868 0.000 1.530 15 P CA -0.052 62.361 63.100 -1.145 0.000 1.022 15 P CB 0.011 30.776 31.700 -1.557 0.000 1.514 16 Y N 0.287 120.332 120.300 -0.425 0.000 2.133 16 Y HA -0.018 4.533 4.550 0.002 0.000 0.287 16 Y C 1.429 177.163 175.900 -0.276 0.000 1.134 16 Y CA 1.196 59.156 58.100 -0.234 0.000 1.133 16 Y CB -0.192 38.210 38.460 -0.096 0.000 0.987 16 Y HN -0.240 nan 8.280 nan 0.000 0.502 17 V N 1.206 121.070 119.914 -0.084 0.000 2.612 17 V HA 0.352 4.472 4.120 0.001 0.000 0.301 17 V C -0.694 175.351 176.094 -0.082 0.000 1.059 17 V CA -0.882 61.350 62.300 -0.113 0.000 0.886 17 V CB 1.672 33.426 31.823 -0.115 0.000 1.007 17 V HN 0.070 nan 8.190 nan 0.000 0.426 18 M N 4.749 124.318 119.600 -0.052 0.000 2.501 18 M HA 0.645 5.126 4.480 0.001 0.000 0.293 18 M C -0.928 175.427 176.300 0.093 0.000 1.192 18 M CA -0.771 54.532 55.300 0.006 0.000 0.886 18 M CB 2.473 35.056 32.600 -0.027 0.000 1.710 18 M HN 0.329 nan 8.290 nan 0.000 0.457 19 M N 2.105 121.749 119.600 0.072 0.000 2.200 19 M HA 0.294 4.774 4.480 0.001 0.000 0.355 19 M C -0.164 176.179 176.300 0.072 0.000 1.283 19 M CA 0.167 55.478 55.300 0.020 0.000 1.124 19 M CB 0.025 32.534 32.600 -0.153 0.000 1.625 19 M HN 0.544 nan 8.290 nan 0.000 0.463 20 K N 2.149 122.594 120.400 0.075 0.000 2.414 20 K HA 0.025 4.346 4.320 0.001 0.000 0.272 20 K C 1.083 177.774 176.600 0.151 0.000 0.993 20 K CA -0.399 55.950 56.287 0.104 0.000 0.964 20 K CB 0.873 33.417 32.500 0.074 0.000 0.925 20 K HN 0.357 nan 8.250 nan 0.000 0.487 21 K N 1.490 121.958 120.400 0.113 0.000 2.152 21 K HA -0.191 4.129 4.320 0.001 0.000 0.206 21 K C 1.000 177.620 176.600 0.034 0.000 1.048 21 K CA 1.735 58.079 56.287 0.095 0.000 0.933 21 K CB -0.471 32.067 32.500 0.062 0.000 0.721 21 K HN 0.726 nan 8.250 nan 0.000 0.447 22 N N -0.255 118.450 118.700 0.007 0.000 2.376 22 N HA 0.003 4.744 4.740 0.001 0.000 0.249 22 N C 0.987 176.436 175.510 -0.102 0.000 1.140 22 N CA -0.201 52.808 53.050 -0.070 0.000 0.870 22 N CB -0.145 38.319 38.487 -0.037 0.000 1.124 22 N HN 0.245 nan 8.380 nan 0.000 0.505 23 H N -0.473 118.568 119.070 -0.047 0.000 2.457 23 H HA -0.037 4.519 4.556 0.001 0.000 0.297 23 H C 1.281 176.564 175.328 -0.075 0.000 1.092 23 H CA 1.221 57.216 56.048 -0.089 0.000 1.309 23 H CB -0.086 29.603 29.762 -0.121 0.000 1.382 23 H HN 0.389 nan 8.280 nan 0.000 0.535 24 E N 0.032 119.903 120.200 -0.548 0.000 2.333 24 E HA -0.102 4.248 4.350 0.001 0.000 0.198 24 E C 1.436 177.959 176.600 -0.130 0.000 1.007 24 E CA 1.125 57.351 56.400 -0.289 0.000 0.845 24 E CB -0.007 29.505 29.700 -0.314 0.000 0.766 24 E HN 0.665 nan 8.360 nan 0.000 0.507 25 M N 0.064 119.594 119.600 -0.116 0.000 2.502 25 M HA 0.143 4.624 4.480 0.001 0.000 0.243 25 M C 0.248 176.521 176.300 -0.045 0.000 1.130 25 M CA 0.277 55.537 55.300 -0.067 0.000 1.055 25 M CB 0.516 33.081 32.600 -0.059 0.000 1.457 25 M HN -0.060 nan 8.290 nan 0.000 0.488 26 L N -0.368 120.828 121.223 -0.044 0.000 2.304 26 L HA 0.536 4.876 4.340 0.001 0.000 0.268 26 L C -0.359 176.485 176.870 -0.043 0.000 1.010 26 L CA -0.884 53.932 54.840 -0.039 0.000 0.813 26 L CB 1.592 43.624 42.059 -0.044 0.000 1.315 26 L HN 0.006 nan 8.230 nan 0.000 0.445 27 E N -0.631 119.542 120.200 -0.044 0.000 2.369 27 E HA 0.574 4.925 4.350 0.001 0.000 0.270 27 E C -0.091 176.483 176.600 -0.044 0.000 0.909 27 E CA -0.418 55.958 56.400 -0.039 0.000 0.775 27 E CB 2.108 31.794 29.700 -0.022 0.000 1.270 27 E HN 0.773 nan 8.360 nan 0.000 0.445 28 G N 2.005 110.791 108.800 -0.024 0.000 2.594 28 G HA2 -0.385 3.576 3.960 0.001 0.000 0.297 28 G HA3 -0.385 3.576 3.960 0.001 0.000 0.297 28 G C 0.560 175.481 174.900 0.034 0.000 1.273 28 G CA 0.520 45.625 45.100 0.010 0.000 0.974 28 G HN 0.621 nan 8.290 nan 0.000 0.552 29 N N 1.351 120.088 118.700 0.062 0.000 2.364 29 N HA -0.039 4.702 4.740 0.001 0.000 0.183 29 N C 1.989 177.559 175.510 0.101 0.000 1.022 29 N CA 1.551 54.693 53.050 0.153 0.000 0.883 29 N CB -0.270 38.246 38.487 0.048 0.000 0.965 29 N HN 0.779 nan 8.380 nan 0.000 0.438 30 E N 0.379 120.581 120.200 0.004 0.000 2.409 30 E HA -0.052 4.298 4.350 0.001 0.000 0.198 30 E C 1.509 178.061 176.600 -0.081 0.000 1.024 30 E CA 0.297 56.690 56.400 -0.012 0.000 0.861 30 E CB -0.008 29.682 29.700 -0.016 0.000 0.788 30 E HN 0.382 nan 8.360 nan 0.000 0.521 31 R N -0.095 120.254 120.500 -0.253 0.000 2.189 31 R HA -0.027 4.313 4.340 0.001 0.000 0.218 31 R C 0.126 176.123 176.300 -0.505 0.000 1.074 31 R CA 0.714 56.546 56.100 -0.447 0.000 0.991 31 R CB 0.085 29.923 30.300 -0.769 0.000 0.883 31 R HN 0.119 nan 8.270 nan 0.000 0.457 32 Y N 0.501 120.817 120.300 0.027 0.000 2.496 32 Y HA 0.320 4.871 4.550 0.001 0.000 0.331 32 Y C 0.203 176.108 175.900 0.010 0.000 1.140 32 Y CA -1.422 56.680 58.100 0.003 0.000 1.166 32 Y CB 1.188 39.640 38.460 -0.014 0.000 1.249 32 Y HN -0.001 nan 8.280 nan 0.000 0.479 33 E N -0.021 120.257 120.200 0.130 0.000 2.430 33 E HA 0.805 5.156 4.350 0.001 0.000 0.279 33 E C -0.744 175.672 176.600 -0.306 0.000 1.003 33 E CA -1.163 55.257 56.400 0.033 0.000 0.801 33 E CB 2.506 32.311 29.700 0.175 0.000 1.313 33 E HN 0.936 nan 8.360 nan 0.000 0.459 34 G N 0.047 108.344 108.800 -0.838 0.000 2.361 34 G HA2 -0.140 3.821 3.960 0.001 0.000 0.331 34 G HA3 -0.140 3.821 3.960 0.001 0.000 0.331 34 G C -0.566 173.476 174.900 -1.429 0.000 1.324 34 G CA -0.307 43.779 45.100 -1.690 0.000 0.984 34 G HN 0.632 nan 8.290 nan 0.000 0.586 35 Y N -0.054 119.342 120.300 -1.507 0.000 2.114 35 Y HA -0.149 4.402 4.550 0.001 0.000 0.282 35 Y C 3.014 178.796 175.900 -0.197 0.000 1.165 35 Y CA 3.167 60.909 58.100 -0.597 0.000 1.148 35 Y CB -0.452 37.900 38.460 -0.180 0.000 0.972 35 Y HN 0.569 nan 8.280 nan 0.000 0.504 36 C N -0.990 118.381 119.300 0.119 0.000 2.448 36 C HA -0.067 4.393 4.460 0.001 0.000 0.280 36 C C 2.751 177.685 174.990 -0.093 0.000 1.398 36 C CA 0.823 59.871 59.018 0.050 0.000 1.774 36 C CB -1.147 26.661 27.740 0.114 0.000 1.888 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.024 120.869 119.914 -0.115 0.000 2.379 37 V HA -0.159 3.961 4.120 0.001 0.000 0.245 37 V C 2.074 178.156 176.094 -0.020 0.000 1.044 37 V CA 2.070 64.346 62.300 -0.040 0.000 1.036 37 V CB -0.596 31.223 31.823 -0.007 0.000 0.664 37 V HN 0.442 nan 8.190 nan 0.000 0.453 38 D N -0.048 120.322 120.400 -0.050 0.000 2.117 38 D HA -0.114 4.527 4.640 0.001 0.000 0.198 38 D C 1.941 178.179 176.300 -0.104 0.000 0.982 38 D CA 0.944 54.941 54.000 -0.005 0.000 0.828 38 D CB -0.266 40.591 40.800 0.095 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 0.985 122.070 121.223 -0.229 0.000 2.046 39 L HA -0.058 4.283 4.340 0.001 0.000 0.208 39 L C 2.089 178.830 176.870 -0.215 0.000 1.077 39 L CA 1.622 56.300 54.840 -0.270 0.000 0.747 39 L CB -0.833 40.988 42.059 -0.397 0.000 0.896 39 L HN -0.030 nan 8.230 nan 0.000 0.432 40 A N -0.463 122.229 122.820 -0.213 0.000 1.908 40 A HA -0.152 4.168 4.320 0.001 0.000 0.218 40 A C 2.469 179.818 177.584 -0.391 0.000 1.181 40 A CA 1.988 53.838 52.037 -0.312 0.000 0.627 40 A CB -1.218 17.596 19.000 -0.311 0.000 0.818 40 A HN 0.570 nan 8.150 nan 0.000 0.445 41 A N -0.583 122.138 122.820 -0.166 0.000 1.902 41 A HA -0.166 4.155 4.320 0.001 0.000 0.217 41 A C 1.982 179.515 177.584 -0.086 0.000 1.181 41 A CA 1.750 53.772 52.037 -0.025 0.000 0.623 41 A CB -0.433 18.623 19.000 0.092 0.000 0.818 41 A HN 0.480 nan 8.150 nan 0.000 0.443 42 E N -0.067 120.090 120.200 -0.071 0.000 2.072 42 E HA -0.135 4.216 4.350 0.001 0.000 0.191 42 E C 2.025 178.633 176.600 0.013 0.000 0.985 42 E CA 1.114 57.518 56.400 0.007 0.000 0.801 42 E CB -0.398 29.308 29.700 0.009 0.000 0.750 42 E HN 0.733 nan 8.360 nan 0.000 0.452 43 I N 1.085 121.588 120.570 -0.111 0.000 2.226 43 I HA -0.256 3.915 4.170 0.001 0.000 0.245 43 I C 2.515 178.420 176.117 -0.354 0.000 1.100 43 I CA 1.055 62.279 61.300 -0.126 0.000 1.374 43 I CB -0.358 37.584 38.000 -0.095 0.000 1.057 43 I HN -0.004 nan 8.210 nan 0.000 0.413 44 A N 0.780 123.222 122.820 -0.630 0.000 1.902 44 A HA -0.274 4.046 4.320 0.001 0.000 0.217 44 A C 2.401 179.565 177.584 -0.701 0.000 1.181 44 A CA 2.014 53.302 52.037 -1.249 0.000 0.623 44 A CB -0.553 17.992 19.000 -0.758 0.000 0.818 44 A HN 0.369 nan 8.150 nan 0.000 0.443 45 K N -1.254 118.932 120.400 -0.357 0.000 2.057 45 K HA -0.194 4.127 4.320 0.001 0.000 0.207 45 K C 1.738 178.140 176.600 -0.331 0.000 1.049 45 K CA 1.516 57.628 56.287 -0.290 0.000 0.931 45 K CB -0.288 32.056 32.500 -0.260 0.000 0.714 45 K HN 0.652 nan 8.250 nan 0.000 0.440 46 H N -1.181 117.780 119.070 -0.182 0.000 2.555 46 H HA 0.027 4.584 4.556 0.000 0.000 0.269 46 H C 1.290 176.557 175.328 -0.101 0.000 0.988 46 H CA 0.824 56.804 56.048 -0.114 0.000 1.178 46 H CB 0.296 30.008 29.762 -0.082 0.000 1.373 46 H HN 0.300 nan 8.280 nan 0.000 0.588 47 C N -0.648 118.592 119.300 -0.099 0.000 3.228 47 C HA 0.300 4.761 4.460 0.001 0.000 0.290 47 C C 1.653 176.642 174.990 -0.003 0.000 1.301 47 C CA 0.399 59.414 59.018 -0.006 0.000 1.703 47 C CB -0.054 27.762 27.740 0.128 0.000 2.141 47 C HN 0.741 nan 8.230 nan 0.000 0.656 48 G N 2.042 110.761 108.800 -0.135 0.000 2.246 48 G HA2 -0.239 3.721 3.960 0.001 0.000 0.273 48 G HA3 -0.239 3.721 3.960 0.001 0.000 0.273 48 G C -0.287 174.643 174.900 0.051 0.000 1.055 48 G CA 0.690 45.757 45.100 -0.055 0.000 0.851 48 G HN 0.747 nan 8.290 nan 0.000 0.500 49 F N -1.552 118.425 119.950 0.046 0.000 2.593 49 F HA 0.955 5.483 4.527 0.001 0.000 0.320 49 F C -0.269 175.612 175.800 0.134 0.000 1.060 49 F CA -2.753 55.288 58.000 0.068 0.000 0.940 49 F CB 1.162 40.196 39.000 0.056 0.000 1.268 49 F HN -0.051 nan 8.300 nan 0.000 0.475 50 K N 1.473 122.148 120.400 0.457 0.000 2.118 50 K HA 0.596 4.916 4.320 0.001 0.000 0.254 50 K C -1.374 175.519 176.600 0.488 0.000 0.961 50 K CA -0.522 55.967 56.287 0.336 0.000 0.876 50 K CB 1.162 33.739 32.500 0.129 0.000 1.077 50 K HN 0.776 nan 8.250 nan 0.000 0.440 51 Y N -2.017 118.409 120.300 0.211 0.000 2.655 51 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 51 Y C -1.260 174.695 175.900 0.092 0.000 1.154 51 Y CA -1.413 56.786 58.100 0.165 0.000 1.055 51 Y CB 1.570 40.191 38.460 0.269 0.000 1.295 51 Y HN 0.423 nan 8.280 nan 0.000 0.465 52 K N 2.581 123.059 120.400 0.130 0.000 2.463 52 K HA 0.562 4.883 4.320 0.001 0.000 0.255 52 K C -1.832 174.853 176.600 0.141 0.000 0.942 52 K CA -0.569 55.749 56.287 0.051 0.000 0.814 52 K CB 1.205 33.723 32.500 0.030 0.000 1.122 52 K HN 0.886 nan 8.250 nan 0.000 0.425 53 L N 3.733 125.046 121.223 0.149 0.000 2.331 53 L HA 0.336 4.676 4.340 0.001 0.000 0.278 53 L C 0.211 177.080 176.870 -0.002 0.000 1.106 53 L CA -0.226 54.663 54.840 0.083 0.000 0.824 53 L CB 1.269 43.363 42.059 0.058 0.000 1.142 53 L HN 0.785 nan 8.230 nan 0.000 0.443 54 T N 0.529 115.036 114.554 -0.077 0.000 2.912 54 T HA 0.561 4.911 4.350 0.001 0.000 0.299 54 T C -0.507 174.104 174.700 -0.150 0.000 1.052 54 T CA -0.838 61.217 62.100 -0.074 0.000 0.996 54 T CB 1.787 70.639 68.868 -0.027 0.000 1.070 54 T HN 0.145 nan 8.240 nan 0.000 0.465 55 I N 3.130 123.617 120.570 -0.139 0.000 2.342 55 I HA 0.241 4.411 4.170 0.001 0.000 0.291 55 I C 1.055 177.116 176.117 -0.094 0.000 1.010 55 I CA -1.051 60.158 61.300 -0.151 0.000 1.308 55 I CB 1.242 39.170 38.000 -0.120 0.000 1.400 55 I HN 0.695 nan 8.210 nan 0.000 0.488 56 V N 7.798 127.647 119.914 -0.108 0.000 2.625 56 V HA -0.008 4.113 4.120 0.001 0.000 0.305 56 V C 1.640 177.701 176.094 -0.054 0.000 1.055 56 V CA 1.019 63.272 62.300 -0.080 0.000 1.209 56 V CB 0.950 32.709 31.823 -0.106 0.000 0.877 56 V HN 1.042 nan 8.190 nan 0.000 0.489 57 G N 5.090 113.873 108.800 -0.028 0.000 2.491 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 57 G C 0.875 175.768 174.900 -0.011 0.000 1.180 57 G CA 0.986 46.078 45.100 -0.014 0.000 0.774 57 G HN 1.032 nan 8.290 nan 0.000 0.562 58 D N -0.515 119.880 120.400 -0.007 0.000 2.340 58 D HA 0.235 4.875 4.640 0.001 0.000 0.220 58 D C 1.683 177.977 176.300 -0.009 0.000 1.039 58 D CA 0.504 54.504 54.000 0.001 0.000 0.866 58 D CB -0.714 40.096 40.800 0.017 0.000 0.913 58 D HN 0.534 nan 8.370 nan 0.000 0.523 59 G N 0.234 109.010 108.800 -0.039 0.000 2.225 59 G HA2 -0.345 3.616 3.960 0.001 0.000 0.267 59 G HA3 -0.345 3.616 3.960 0.001 0.000 0.267 59 G C 0.037 174.890 174.900 -0.079 0.000 1.024 59 G CA 0.576 45.636 45.100 -0.066 0.000 0.784 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.862 118.496 120.400 -0.070 0.000 2.238 60 K HA 0.613 4.934 4.320 0.001 0.000 0.239 60 K C 0.609 177.146 176.600 -0.104 0.000 0.987 60 K CA -1.075 55.202 56.287 -0.017 0.000 0.857 60 K CB 1.173 33.715 32.500 0.070 0.000 1.154 60 K HN 0.012 nan 8.250 nan 0.000 0.439 61 Y N 0.286 120.622 120.300 0.060 0.000 2.201 61 Y HA 0.122 4.672 4.550 0.000 0.000 0.292 61 Y C 1.078 177.039 175.900 0.102 0.000 1.119 61 Y CA 0.927 59.062 58.100 0.060 0.000 1.127 61 Y CB 0.632 39.126 38.460 0.057 0.000 1.019 61 Y HN 0.764 nan 8.280 nan 0.000 0.514 62 G N -0.595 108.389 108.800 0.308 0.000 1.980 62 G HA2 0.493 4.454 3.960 0.001 0.000 0.198 62 G HA3 0.493 4.454 3.960 0.001 0.000 0.198 62 G C -1.754 173.395 174.900 0.416 0.000 1.587 62 G CA -0.366 44.941 45.100 0.345 0.000 0.975 62 G HN 0.418 nan 8.290 nan 0.000 0.682 63 A N 2.312 125.326 122.820 0.324 0.000 2.606 63 A HA 0.935 5.255 4.320 0.001 0.000 0.293 63 A C -0.448 176.894 177.584 -0.404 0.000 1.082 63 A CA -0.839 51.207 52.037 0.016 0.000 0.685 63 A CB 1.821 20.821 19.000 -0.001 0.000 1.284 63 A HN 1.009 nan 8.150 nan 0.000 0.408 64 R N 1.299 121.238 120.500 -0.935 0.000 2.294 64 R HA 0.266 4.607 4.340 0.001 0.000 0.319 64 R C -0.950 175.067 176.300 -0.472 0.000 0.984 64 R CA -0.508 54.956 56.100 -1.060 0.000 0.861 64 R CB 0.816 30.190 30.300 -1.543 0.000 1.104 64 R HN 0.857 nan 8.270 nan 0.000 0.451 65 D N 3.472 123.692 120.400 -0.300 0.000 2.417 65 D HA -0.019 4.621 4.640 0.001 0.000 0.250 65 D C 0.711 176.915 176.300 -0.159 0.000 1.166 65 D CA 0.258 54.157 54.000 -0.168 0.000 0.881 65 D CB 1.476 42.216 40.800 -0.101 0.000 1.164 65 D HN 0.704 nan 8.370 nan 0.000 0.467 66 A N 4.617 127.363 122.820 -0.123 0.000 2.024 66 A HA -0.186 4.135 4.320 0.001 0.000 0.220 66 A C 1.592 179.135 177.584 -0.067 0.000 1.164 66 A CA 1.293 53.273 52.037 -0.096 0.000 0.643 66 A CB 0.056 19.014 19.000 -0.070 0.000 0.806 66 A HN 0.652 nan 8.150 nan 0.000 0.451 67 D N -0.979 119.387 120.400 -0.058 0.000 2.355 67 D HA -0.069 4.572 4.640 0.001 0.000 0.233 67 D C 2.300 178.578 176.300 -0.037 0.000 0.997 67 D CA 2.096 56.072 54.000 -0.039 0.000 0.920 67 D CB -0.829 39.953 40.800 -0.031 0.000 1.063 67 D HN 0.555 nan 8.370 nan 0.000 0.465 68 T N -0.941 113.589 114.554 -0.041 0.000 2.995 68 T HA -0.034 4.316 4.350 0.001 0.000 0.269 68 T C 0.961 175.644 174.700 -0.028 0.000 1.091 68 T CA 0.664 62.745 62.100 -0.031 0.000 1.128 68 T CB -0.028 68.821 68.868 -0.032 0.000 0.891 68 T HN 0.148 nan 8.240 nan 0.000 0.492 69 K N 0.327 120.690 120.400 -0.061 0.000 3.281 69 K HA -0.122 4.198 4.320 0.001 0.000 0.295 69 K C -0.423 176.149 176.600 -0.046 0.000 1.233 69 K CA 0.536 56.775 56.287 -0.081 0.000 0.866 69 K CB -2.177 30.310 32.500 -0.021 0.000 1.265 69 K HN 0.549 nan 8.250 nan 0.000 0.482 70 I N 0.685 121.240 120.570 -0.025 0.000 2.365 70 I HA 0.158 4.328 4.170 0.001 0.000 0.291 70 I C 0.608 176.781 176.117 0.093 0.000 1.004 70 I CA -0.543 60.826 61.300 0.114 0.000 1.311 70 I CB 0.447 38.469 38.000 0.037 0.000 1.401 70 I HN -0.003 nan 8.210 nan 0.000 0.491 71 W N 6.078 127.560 121.300 0.304 0.000 2.272 71 W HA 0.189 4.849 4.660 0.001 0.000 0.318 71 W C 0.451 177.100 176.519 0.217 0.000 1.255 71 W CA -0.030 57.428 57.345 0.188 0.000 1.200 71 W CB 0.595 30.085 29.460 0.049 0.000 1.170 71 W HN 0.527 nan 8.180 nan 0.000 0.549 72 N N 1.516 120.417 118.700 0.335 0.000 2.813 72 N HA 0.791 5.532 4.740 0.001 0.000 0.320 72 N C 0.537 176.178 175.510 0.218 0.000 1.315 72 N CA 0.002 53.188 53.050 0.227 0.000 0.871 72 N CB 0.053 38.614 38.487 0.122 0.000 1.241 72 N HN 0.693 nan 8.380 nan 0.000 0.602 73 G N -0.724 108.155 108.800 0.130 0.000 2.641 73 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 73 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 73 G C 0.623 175.554 174.900 0.052 0.000 1.315 73 G CA 0.516 45.662 45.100 0.078 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.613 118.987 119.600 -0.000 0.000 2.159 74 M HA -0.089 4.392 4.480 0.001 0.000 0.263 74 M C 2.785 179.063 176.300 -0.036 0.000 1.063 74 M CA 1.910 57.190 55.300 -0.034 0.000 1.110 74 M CB -0.490 32.070 32.600 -0.067 0.000 1.374 74 M HN 0.374 nan 8.290 nan 0.000 0.411 75 V N 0.228 120.142 119.914 -0.000 0.000 2.343 75 V HA -0.205 3.916 4.120 0.001 0.000 0.247 75 V C 2.574 178.584 176.094 -0.141 0.000 1.051 75 V CA 2.215 64.447 62.300 -0.114 0.000 1.036 75 V CB -1.615 30.163 31.823 -0.075 0.000 0.654 75 V HN 0.626 nan 8.190 nan 0.000 0.451 76 G N -0.489 108.351 108.800 0.067 0.000 2.422 76 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 76 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 76 G C 1.454 176.402 174.900 0.079 0.000 1.146 76 G CA 0.616 45.801 45.100 0.143 0.000 0.769 76 G HN 0.476 nan 8.290 nan 0.000 0.547 77 E N 0.421 120.650 120.200 0.049 0.000 2.118 77 E HA -0.065 4.286 4.350 0.001 0.000 0.195 77 E C 2.651 179.221 176.600 -0.050 0.000 0.992 77 E CA 0.563 56.978 56.400 0.025 0.000 0.804 77 E CB -0.268 29.427 29.700 -0.009 0.000 0.741 77 E HN 0.474 nan 8.360 nan 0.000 0.458 78 L N -0.027 121.115 121.223 -0.135 0.000 2.068 78 L HA -0.093 4.247 4.340 0.001 0.000 0.204 78 L C 2.542 179.257 176.870 -0.257 0.000 1.076 78 L CA 0.502 55.227 54.840 -0.192 0.000 0.753 78 L CB -0.478 41.434 42.059 -0.246 0.000 0.910 78 L HN -0.044 nan 8.230 nan 0.000 0.439 79 V N -0.848 118.826 119.914 -0.400 0.000 2.392 79 V HA -0.295 3.825 4.120 0.001 0.000 0.249 79 V C 1.791 177.556 176.094 -0.548 0.000 1.059 79 V CA 1.783 63.733 62.300 -0.583 0.000 1.051 79 V CB -0.640 30.642 31.823 -0.903 0.000 0.658 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.136 120.408 120.300 -0.046 0.000 2.468 80 Y HA 0.470 5.020 4.550 0.001 0.000 0.268 80 Y C 1.813 177.694 175.900 -0.032 0.000 1.177 80 Y CA -0.072 58.016 58.100 -0.021 0.000 1.265 80 Y CB -0.293 38.170 38.460 0.006 0.000 1.103 80 Y HN 0.299 nan 8.280 nan 0.000 0.522 81 G N 0.289 109.097 108.800 0.013 0.000 2.160 81 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 81 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 81 G C 1.263 176.167 174.900 0.007 0.000 1.008 81 G CA 0.443 45.540 45.100 -0.005 0.000 0.724 81 G HN 0.236 nan 8.290 nan 0.000 0.514 82 K N -0.452 119.961 120.400 0.022 0.000 2.314 82 K HA 0.509 4.829 4.320 0.001 0.000 0.198 82 K C 1.208 177.800 176.600 -0.014 0.000 1.045 82 K CA 1.245 57.542 56.287 0.016 0.000 0.988 82 K CB 0.361 32.884 32.500 0.039 0.000 0.783 82 K HN 1.136 nan 8.250 nan 0.000 0.484 83 A N 0.666 123.464 122.820 -0.037 0.000 2.515 83 A HA 0.442 4.762 4.320 0.001 0.000 0.296 83 A C -0.439 177.094 177.584 -0.085 0.000 1.094 83 A CA -0.652 51.351 52.037 -0.057 0.000 0.718 83 A CB 1.216 20.180 19.000 -0.061 0.000 1.307 83 A HN -0.064 nan 8.150 nan 0.000 0.408 84 D N -0.020 120.319 120.400 -0.102 0.000 2.327 84 D HA 0.198 4.838 4.640 0.001 0.000 0.205 84 D C 0.119 176.324 176.300 -0.157 0.000 0.989 84 D CA 1.146 55.064 54.000 -0.135 0.000 0.873 84 D CB 0.770 41.471 40.800 -0.164 0.000 0.955 84 D HN 0.475 nan 8.370 nan 0.000 0.515 85 I N -0.349 120.135 120.570 -0.143 0.000 2.908 85 I HA 0.435 4.605 4.170 0.001 0.000 0.300 85 I C -2.041 174.013 176.117 -0.105 0.000 1.385 85 I CA -0.850 60.369 61.300 -0.135 0.000 1.004 85 I CB 2.198 40.106 38.000 -0.153 0.000 1.309 85 I HN -0.206 nan 8.210 nan 0.000 0.449 86 A N 7.727 130.492 122.820 -0.092 0.000 2.304 86 A HA 0.786 5.106 4.320 0.001 0.000 0.314 86 A C -1.110 176.456 177.584 -0.031 0.000 1.187 86 A CA -0.399 51.597 52.037 -0.069 0.000 0.810 86 A CB 0.677 19.634 19.000 -0.071 0.000 1.183 86 A HN 0.555 nan 8.150 nan 0.000 0.487 87 I N 2.630 123.170 120.570 -0.050 0.000 2.464 87 I HA 0.607 4.778 4.170 0.001 0.000 0.277 87 I C 0.230 176.317 176.117 -0.051 0.000 1.040 87 I CA 0.092 61.357 61.300 -0.059 0.000 1.153 87 I CB 1.226 39.158 38.000 -0.115 0.000 1.274 87 I HN 0.818 nan 8.210 nan 0.000 0.469 88 A N 7.613 130.441 122.820 0.014 0.000 2.511 88 A HA 0.683 5.004 4.320 0.001 0.000 0.293 88 A C -2.792 174.736 177.584 -0.093 0.000 1.098 88 A CA -0.861 51.150 52.037 -0.044 0.000 0.643 88 A CB 1.187 20.134 19.000 -0.089 0.000 1.302 88 A HN 0.335 nan 8.150 nan 0.000 0.446 89 P HA 0.264 nan 4.420 nan 0.000 0.226 89 P C -0.785 176.014 177.300 -0.835 0.000 1.783 89 P CA 0.195 62.460 63.100 -1.392 0.000 0.980 89 P CB -0.436 30.215 31.700 -1.748 0.000 1.967 90 L N 2.112 123.183 121.223 -0.254 0.000 2.261 90 L HA 0.304 4.644 4.340 0.001 0.000 0.289 90 L C 0.075 177.044 176.870 0.164 0.000 1.059 90 L CA 0.115 55.022 54.840 0.111 0.000 0.816 90 L CB 0.582 42.807 42.059 0.277 0.000 1.191 90 L HN -0.052 nan 8.230 nan 0.000 0.431 91 T N 6.374 121.007 114.554 0.132 0.000 2.888 91 T HA 0.304 4.654 4.350 0.001 0.000 0.301 91 T C 0.561 175.151 174.700 -0.183 0.000 1.001 91 T CA 0.057 62.184 62.100 0.046 0.000 1.147 91 T CB 0.025 68.889 68.868 -0.006 0.000 0.931 91 T HN 0.408 nan 8.240 nan 0.000 0.541 92 I N 4.509 124.796 120.570 -0.472 0.000 2.436 92 I HA 0.212 4.382 4.170 0.001 0.000 0.289 92 I C 1.123 176.999 176.117 -0.401 0.000 1.083 92 I CA -0.108 60.650 61.300 -0.904 0.000 1.372 92 I CB 0.114 37.595 38.000 -0.864 0.000 1.408 92 I HN 0.717 nan 8.210 nan 0.000 0.516 93 T N 2.663 117.085 114.554 -0.220 0.000 2.901 93 T HA 0.335 4.686 4.350 0.001 0.000 0.293 93 T C 0.514 175.230 174.700 0.027 0.000 1.084 93 T CA -0.895 61.173 62.100 -0.052 0.000 1.008 93 T CB 1.894 70.780 68.868 0.029 0.000 1.170 93 T HN 0.368 nan 8.240 nan 0.000 0.509 94 L N 2.060 123.300 121.223 0.027 0.000 1.989 94 L HA 0.016 4.357 4.340 0.001 0.000 0.211 94 L C 2.581 179.512 176.870 0.101 0.000 1.071 94 L CA 2.028 56.898 54.840 0.050 0.000 0.749 94 L CB -0.952 41.124 42.059 0.028 0.000 0.890 94 L HN 0.697 nan 8.230 nan 0.000 0.431 95 V N -0.186 119.808 119.914 0.133 0.000 2.392 95 V HA -0.309 3.812 4.120 0.001 0.000 0.249 95 V C 2.774 179.028 176.094 0.268 0.000 1.059 95 V CA 2.189 64.621 62.300 0.220 0.000 1.051 95 V CB -0.374 31.602 31.823 0.255 0.000 0.658 95 V HN 0.588 nan 8.190 nan 0.000 0.455 96 R N -0.416 120.227 120.500 0.238 0.000 2.075 96 R HA -0.113 4.227 4.340 0.001 0.000 0.226 96 R C 2.277 178.637 176.300 0.100 0.000 1.114 96 R CA 1.393 57.567 56.100 0.123 0.000 0.972 96 R CB -0.349 30.145 30.300 0.323 0.000 0.869 96 R HN 0.543 nan 8.270 nan 0.000 0.437 97 E N 1.564 121.920 120.200 0.260 0.000 2.209 97 E HA -0.204 4.147 4.350 0.001 0.000 0.196 97 E C 1.218 177.851 176.600 0.055 0.000 0.993 97 E CA 1.483 58.022 56.400 0.231 0.000 0.819 97 E CB 0.067 29.882 29.700 0.192 0.000 0.745 97 E HN 0.355 nan 8.360 nan 0.000 0.477 98 E N -0.752 119.469 120.200 0.035 0.000 2.274 98 E HA -0.092 4.258 4.350 0.001 0.000 0.194 98 E C 1.818 178.377 176.600 -0.068 0.000 0.996 98 E CA 1.157 57.560 56.400 0.005 0.000 0.840 98 E CB 0.264 29.995 29.700 0.052 0.000 0.772 98 E HN 0.402 nan 8.360 nan 0.000 0.491 99 V N -1.457 118.348 119.914 -0.181 0.000 3.635 99 V HA 0.267 4.387 4.120 0.001 0.000 0.266 99 V C 0.735 176.600 176.094 -0.383 0.000 1.316 99 V CA -0.259 61.847 62.300 -0.323 0.000 1.060 99 V CB -0.307 31.154 31.823 -0.603 0.000 0.820 99 V HN 0.129 nan 8.190 nan 0.000 0.447 100 I N -2.739 117.601 120.570 -0.382 0.000 3.074 100 I HA 0.724 4.894 4.170 0.001 0.000 0.310 100 I C -1.537 174.364 176.117 -0.359 0.000 1.153 100 I CA -0.856 60.194 61.300 -0.417 0.000 0.993 100 I CB 2.121 39.773 38.000 -0.580 0.000 1.237 100 I HN -0.198 nan 8.210 nan 0.000 0.443 101 D N 2.165 122.373 120.400 -0.320 0.000 2.210 101 D HA 0.542 5.182 4.640 0.001 0.000 0.249 101 D C -1.279 174.865 176.300 -0.260 0.000 1.062 101 D CA 0.396 54.281 54.000 -0.192 0.000 0.891 101 D CB 1.614 42.346 40.800 -0.113 0.000 1.186 101 D HN 0.278 nan 8.370 nan 0.000 0.432 102 F N 0.509 120.443 119.950 -0.027 0.000 2.520 102 F HA 0.238 4.766 4.527 0.000 0.000 0.322 102 F C 0.947 176.758 175.800 0.019 0.000 1.103 102 F CA -0.848 57.153 58.000 0.000 0.000 0.926 102 F CB 1.521 40.519 39.000 -0.003 0.000 1.154 102 F HN 0.143 nan 8.300 nan 0.000 0.453 103 S N 2.584 118.455 115.700 0.284 0.000 2.634 103 S HA 0.412 4.882 4.470 0.001 0.000 0.261 103 S C -0.024 174.674 174.600 0.164 0.000 1.271 103 S CA -0.994 57.318 58.200 0.186 0.000 0.985 103 S CB 0.631 63.946 63.200 0.192 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.886 122.351 120.400 0.109 0.000 2.380 104 K HA 0.260 4.581 4.320 0.001 0.000 0.267 104 K C -2.292 174.353 176.600 0.075 0.000 0.990 104 K CA -1.793 54.531 56.287 0.061 0.000 0.946 104 K CB -0.424 32.102 32.500 0.044 0.000 0.937 104 K HN 0.553 nan 8.250 nan 0.000 0.491 105 P HA -0.038 nan 4.420 nan 0.000 0.265 105 P C 0.155 177.465 177.300 0.018 0.000 1.193 105 P CA 0.176 63.229 63.100 -0.078 0.000 0.765 105 P CB 0.132 31.718 31.700 -0.190 0.000 0.823 106 F N 0.965 120.966 119.950 0.085 0.000 2.746 106 F HA 0.498 5.025 4.527 0.001 0.000 0.297 106 F C 0.631 176.505 175.800 0.124 0.000 1.113 106 F CA -0.373 57.702 58.000 0.124 0.000 1.367 106 F CB 0.193 39.308 39.000 0.193 0.000 1.111 106 F HN 0.118 nan 8.300 nan 0.000 0.590 107 M N 0.375 119.780 119.600 -0.325 0.000 2.414 107 M HA 0.469 4.950 4.480 0.001 0.000 0.287 107 M C -1.488 174.556 176.300 -0.427 0.000 1.181 107 M CA -0.334 54.810 55.300 -0.260 0.000 0.933 107 M CB 2.176 34.675 32.600 -0.168 0.000 1.732 107 M HN -0.094 nan 8.290 nan 0.000 0.486 108 S N 4.535 120.035 115.700 -0.333 0.000 2.651 108 S HA 0.923 5.393 4.470 0.001 0.000 0.291 108 S C -1.073 173.284 174.600 -0.404 0.000 1.141 108 S CA -0.789 57.198 58.200 -0.355 0.000 1.027 108 S CB 1.604 64.667 63.200 -0.228 0.000 1.043 108 S HN 0.600 nan 8.310 nan 0.000 0.530 109 L N -1.151 119.824 121.223 -0.413 0.000 3.041 109 L HA 0.990 5.330 4.340 0.001 0.000 0.278 109 L C -0.592 176.093 176.870 -0.308 0.000 1.051 109 L CA -0.740 53.882 54.840 -0.363 0.000 0.957 109 L CB 0.903 42.667 42.059 -0.492 0.000 1.538 109 L HN 0.814 nan 8.230 nan 0.000 0.393 110 G N -0.113 108.532 108.800 -0.258 0.000 2.677 110 G HA2 0.616 4.576 3.960 0.001 0.000 0.291 110 G HA3 0.616 4.576 3.960 0.001 0.000 0.291 110 G C -1.339 173.400 174.900 -0.268 0.000 1.435 110 G CA -0.812 44.126 45.100 -0.270 0.000 0.826 110 G HN 0.654 nan 8.290 nan 0.000 0.491 111 I N 1.552 121.900 120.570 -0.370 0.000 2.588 111 I HA 0.346 4.517 4.170 0.001 0.000 0.283 111 I C 0.901 176.883 176.117 -0.224 0.000 1.119 111 I CA 0.267 61.363 61.300 -0.341 0.000 1.419 111 I CB 1.234 38.895 38.000 -0.565 0.000 1.394 111 I HN 0.613 nan 8.210 nan 0.000 0.562 112 S N 6.182 121.796 115.700 -0.143 0.000 2.697 112 S HA 0.717 5.187 4.470 0.001 0.000 0.289 112 S C -0.770 173.793 174.600 -0.062 0.000 1.149 112 S CA -0.964 57.186 58.200 -0.083 0.000 0.850 112 S CB 1.810 64.978 63.200 -0.053 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.491 113 I N 1.440 121.991 120.570 -0.032 0.000 2.404 113 I HA 0.425 4.595 4.170 0.001 0.000 0.293 113 I C -0.380 175.740 176.117 0.006 0.000 0.992 113 I CA -0.527 60.758 61.300 -0.025 0.000 1.149 113 I CB 1.765 39.749 38.000 -0.027 0.000 1.315 113 I HN 0.630 nan 8.210 nan 0.000 0.446 114 M N 8.440 128.060 119.600 0.033 0.000 2.227 114 M HA 0.637 5.118 4.480 0.001 0.000 0.335 114 M C -1.193 175.162 176.300 0.092 0.000 1.053 114 M CA -0.523 54.833 55.300 0.092 0.000 0.973 114 M CB 1.434 34.143 32.600 0.180 0.000 1.623 114 M HN 0.633 nan 8.290 nan 0.000 0.434 115 I N 0.818 121.432 120.570 0.075 0.000 3.002 115 I HA 0.601 4.771 4.170 0.001 0.000 0.310 115 I C -1.106 175.056 176.117 0.075 0.000 1.087 115 I CA -1.140 60.198 61.300 0.064 0.000 1.017 115 I CB 1.988 40.009 38.000 0.035 0.000 1.226 115 I HN 0.686 nan 8.210 nan 0.000 0.443 116 K N 2.751 123.195 120.400 0.074 0.000 2.249 116 K HA 0.281 4.601 4.320 0.001 0.000 0.280 116 K C -0.393 176.236 176.600 0.049 0.000 1.033 116 K CA -0.470 55.857 56.287 0.067 0.000 0.946 116 K CB 0.803 33.345 32.500 0.070 0.000 1.005 116 K HN 0.578 nan 8.250 nan 0.000 0.469 117 K N 1.748 122.174 120.400 0.043 0.000 2.530 117 K HA -0.080 4.241 4.320 0.001 0.000 0.280 117 K C 0.778 177.395 176.600 0.029 0.000 1.004 117 K CA 1.299 57.606 56.287 0.034 0.000 1.071 117 K CB 0.225 32.743 32.500 0.030 0.000 0.876 117 K HN 0.977 nan 8.250 nan 0.000 0.487 118 G N 2.133 110.947 108.800 0.024 0.000 2.213 118 G HA2 -0.241 3.719 3.960 0.001 0.000 0.226 118 G HA3 -0.241 3.719 3.960 0.001 0.000 0.226 118 G C 0.192 175.103 174.900 0.019 0.000 0.992 118 G CA -0.036 45.076 45.100 0.020 0.000 0.632 118 G HN 0.580 nan 8.290 nan 0.000 0.511 119 T N 4.062 118.630 114.554 0.023 0.000 2.853 119 T HA 0.444 4.794 4.350 0.001 0.000 0.298 119 T C -1.517 173.189 174.700 0.010 0.000 0.978 119 T CA 0.208 62.320 62.100 0.020 0.000 1.152 119 T CB 1.593 70.476 68.868 0.025 0.000 0.914 119 T HN 0.231 nan 8.240 nan 0.000 0.539 120 P HA 0.264 nan 4.420 nan 0.000 0.226 120 P C -0.900 176.395 177.300 -0.009 0.000 1.783 120 P CA -0.057 63.042 63.100 -0.000 0.000 0.980 120 P CB -0.251 31.450 31.700 0.001 0.000 1.967 121 I N 1.219 121.782 120.570 -0.012 0.000 2.569 121 I HA 0.237 4.407 4.170 0.001 0.000 0.290 121 I C 0.856 176.961 176.117 -0.021 0.000 1.088 121 I CA -0.600 60.685 61.300 -0.026 0.000 1.047 121 I CB 2.425 40.401 38.000 -0.040 0.000 1.237 121 I HN 0.060 nan 8.210 nan 0.000 0.421 122 E N 2.668 122.854 120.200 -0.023 0.000 2.541 122 E HA 0.137 4.487 4.350 0.001 0.000 0.219 122 E C -0.004 176.587 176.600 -0.015 0.000 0.922 122 E CA 0.044 56.435 56.400 -0.015 0.000 1.095 122 E CB 1.147 30.840 29.700 -0.011 0.000 1.112 122 E HN 0.716 nan 8.360 nan 0.000 0.516 123 S N -1.432 114.253 115.700 -0.025 0.000 2.636 123 S HA 0.581 5.051 4.470 0.001 0.000 0.268 123 S C 0.608 175.191 174.600 -0.028 0.000 1.159 123 S CA -0.343 57.849 58.200 -0.013 0.000 0.815 123 S CB 1.084 64.282 63.200 -0.003 0.000 1.130 123 S HN -0.039 nan 8.310 nan 0.000 0.471 124 A N 0.505 123.339 122.820 0.024 0.000 1.930 124 A HA 0.015 4.335 4.320 0.001 0.000 0.217 124 A C 1.944 179.521 177.584 -0.011 0.000 1.175 124 A CA 2.131 54.196 52.037 0.047 0.000 0.627 124 A CB -1.241 17.932 19.000 0.289 0.000 0.815 124 A HN 0.947 nan 8.150 nan 0.000 0.443 125 E N 0.811 121.006 120.200 -0.008 0.000 2.051 125 E HA -0.197 4.153 4.350 0.001 0.000 0.192 125 E C 1.385 177.953 176.600 -0.053 0.000 0.991 125 E CA 1.758 58.138 56.400 -0.034 0.000 0.799 125 E CB -0.315 29.364 29.700 -0.034 0.000 0.748 125 E HN 0.518 nan 8.360 nan 0.000 0.449 126 D N 0.006 120.371 120.400 -0.058 0.000 2.116 126 D HA -0.176 4.464 4.640 0.001 0.000 0.193 126 D C 2.094 178.331 176.300 -0.106 0.000 0.998 126 D CA 1.145 55.105 54.000 -0.066 0.000 0.836 126 D CB -0.348 40.418 40.800 -0.057 0.000 0.951 126 D HN 0.245 nan 8.370 nan 0.000 0.449 127 L N 0.902 122.011 121.223 -0.188 0.000 2.012 127 L HA -0.200 4.140 4.340 0.001 0.000 0.210 127 L C 2.596 179.296 176.870 -0.283 0.000 1.073 127 L CA 1.530 56.154 54.840 -0.360 0.000 0.748 127 L CB -0.583 41.013 42.059 -0.771 0.000 0.891 127 L HN 0.101 nan 8.230 nan 0.000 0.431 128 S N -0.338 115.248 115.700 -0.189 0.000 2.419 128 S HA -0.203 4.268 4.470 0.001 0.000 0.233 128 S C 1.698 176.294 174.600 -0.008 0.000 1.016 128 S CA 0.992 59.176 58.200 -0.027 0.000 0.974 128 S CB -0.317 62.899 63.200 0.026 0.000 0.786 128 S HN 0.410 nan 8.310 nan 0.000 0.492 129 K N 1.064 121.444 120.400 -0.034 0.000 2.458 129 K HA 0.156 4.477 4.320 0.001 0.000 0.194 129 K C 0.256 176.839 176.600 -0.027 0.000 1.024 129 K CA -0.001 56.272 56.287 -0.022 0.000 1.108 129 K CB 0.141 32.628 32.500 -0.023 0.000 0.846 129 K HN 0.726 nan 8.250 nan 0.000 0.518 130 Q N -1.821 117.955 119.800 -0.040 0.000 2.565 130 Q HA 0.264 4.604 4.340 0.001 0.000 0.294 130 Q C 0.181 176.133 176.000 -0.081 0.000 1.005 130 Q CA -0.892 54.886 55.803 -0.042 0.000 0.771 130 Q CB 1.183 29.902 28.738 -0.031 0.000 1.486 130 Q HN -0.027 nan 8.270 nan 0.000 0.422 131 T N -4.246 110.266 114.554 -0.071 0.000 3.041 131 T HA 0.154 4.504 4.350 0.001 0.000 0.276 131 T C 1.021 175.702 174.700 -0.032 0.000 0.948 131 T CA 0.476 62.511 62.100 -0.108 0.000 0.885 131 T CB 0.138 68.976 68.868 -0.050 0.000 1.175 131 T HN 0.522 nan 8.240 nan 0.000 0.529 132 E N 2.284 122.479 120.200 -0.009 0.000 2.085 132 E HA 0.005 4.356 4.350 0.001 0.000 0.194 132 E C 0.247 176.867 176.600 0.033 0.000 0.994 132 E CA 0.984 57.392 56.400 0.014 0.000 0.801 132 E CB -0.449 29.257 29.700 0.011 0.000 0.743 132 E HN 0.729 nan 8.360 nan 0.000 0.453 133 I N 1.349 121.940 120.570 0.035 0.000 2.297 133 I HA 0.319 4.489 4.170 0.001 0.000 0.291 133 I C 0.077 176.259 176.117 0.108 0.000 1.033 133 I CA -0.727 60.615 61.300 0.070 0.000 1.253 133 I CB 1.274 39.306 38.000 0.054 0.000 1.396 133 I HN 0.084 nan 8.210 nan 0.000 0.476 134 A N 7.138 130.042 122.820 0.140 0.000 2.332 134 A HA 0.629 4.949 4.320 0.001 0.000 0.258 134 A C -0.853 176.805 177.584 0.123 0.000 1.087 134 A CA 0.061 52.196 52.037 0.163 0.000 0.802 134 A CB 0.338 19.493 19.000 0.259 0.000 1.042 134 A HN 0.718 nan 8.150 nan 0.000 0.489 135 Y N -1.959 118.367 120.300 0.044 0.000 2.552 135 Y HA 0.737 5.287 4.550 0.001 0.000 0.337 135 Y C -0.030 175.820 175.900 -0.083 0.000 1.094 135 Y CA -0.490 57.466 58.100 -0.241 0.000 1.028 135 Y CB 0.765 39.111 38.460 -0.189 0.000 1.321 135 Y HN 1.099 nan 8.280 nan 0.000 0.456 136 G N 0.249 109.055 108.800 0.009 0.000 2.682 136 G HA2 0.661 4.622 3.960 0.001 0.000 0.303 136 G HA3 0.661 4.622 3.960 0.001 0.000 0.303 136 G C -1.218 173.867 174.900 0.308 0.000 1.341 136 G CA -0.387 44.738 45.100 0.041 0.000 0.784 136 G HN 1.192 nan 8.290 nan 0.000 0.497 137 T N -2.499 112.314 114.554 0.432 0.000 2.669 137 T HA 0.709 5.059 4.350 0.001 0.000 0.283 137 T C 0.038 175.176 174.700 0.730 0.000 1.019 137 T CA -0.787 61.647 62.100 0.558 0.000 1.039 137 T CB 0.845 69.991 68.868 0.464 0.000 1.374 137 T HN 0.476 nan 8.240 nan 0.000 0.523 138 L N 1.634 123.201 121.223 0.574 0.000 2.473 138 L HA 0.228 4.568 4.340 0.001 0.000 0.268 138 L C 1.209 178.318 176.870 0.398 0.000 1.215 138 L CA -0.273 54.850 54.840 0.472 0.000 0.823 138 L CB 0.334 42.597 42.059 0.341 0.000 1.099 138 L HN 0.944 nan 8.230 nan 0.000 0.483 139 D N -1.279 119.293 120.400 0.286 0.000 2.349 139 D HA 0.012 4.653 4.640 0.001 0.000 0.224 139 D C 0.342 176.673 176.300 0.051 0.000 1.029 139 D CA 0.087 54.155 54.000 0.114 0.000 0.879 139 D CB 0.398 41.257 40.800 0.099 0.000 0.906 139 D HN 0.292 nan 8.370 nan 0.000 0.528 140 S N -1.873 113.900 115.700 0.122 0.000 2.615 140 S HA 0.644 5.115 4.470 0.001 0.000 0.269 140 S C -0.489 174.190 174.600 0.131 0.000 1.161 140 S CA -0.049 58.214 58.200 0.105 0.000 0.817 140 S CB 1.103 64.375 63.200 0.119 0.000 1.131 140 S HN 0.866 nan 8.310 nan 0.000 0.467 141 G N 1.245 110.111 108.800 0.111 0.000 2.603 141 G HA2 -0.049 3.911 3.960 0.001 0.000 0.686 141 G HA3 -0.049 3.911 3.960 0.001 0.000 0.686 141 G C 0.655 175.577 174.900 0.037 0.000 1.286 141 G CA 0.551 45.691 45.100 0.067 0.000 0.871 141 G HN 1.877 nan 8.290 nan 0.000 0.568 142 S N -1.512 114.183 115.700 -0.009 0.000 2.419 142 S HA -0.086 4.384 4.470 0.001 0.000 0.233 142 S C 2.161 176.775 174.600 0.023 0.000 1.016 142 S CA 2.546 60.746 58.200 0.000 0.000 0.974 142 S CB -0.375 62.805 63.200 -0.033 0.000 0.786 142 S HN 1.139 nan 8.310 nan 0.000 0.492 143 T N 2.046 116.616 114.554 0.027 0.000 2.812 143 T HA 0.026 4.377 4.350 0.001 0.000 0.264 143 T C 1.749 176.629 174.700 0.300 0.000 1.042 143 T CA 1.410 63.568 62.100 0.098 0.000 1.140 143 T CB -0.255 68.656 68.868 0.072 0.000 0.870 143 T HN 0.559 nan 8.240 nan 0.000 0.445 144 K N 0.886 121.440 120.400 0.256 0.000 2.026 144 K HA -0.143 4.178 4.320 0.001 0.000 0.208 144 K C 2.196 178.850 176.600 0.090 0.000 1.048 144 K CA 1.227 57.691 56.287 0.295 0.000 0.929 144 K CB 0.029 32.645 32.500 0.192 0.000 0.713 144 K HN 0.094 nan 8.250 nan 0.000 0.439 145 E N 0.262 120.468 120.200 0.009 0.000 2.153 145 E HA -0.199 4.152 4.350 0.001 0.000 0.194 145 E C 1.719 178.238 176.600 -0.135 0.000 0.988 145 E CA 0.866 57.201 56.400 -0.108 0.000 0.811 145 E CB -0.365 29.302 29.700 -0.055 0.000 0.746 145 E HN 0.379 nan 8.360 nan 0.000 0.466 146 F N 0.585 120.417 119.950 -0.196 0.000 2.095 146 F HA -0.245 4.283 4.527 0.001 0.000 0.298 146 F C 1.974 177.537 175.800 -0.396 0.000 1.104 146 F CA 1.436 59.238 58.000 -0.329 0.000 1.232 146 F CB -0.334 38.386 39.000 -0.466 0.000 0.987 146 F HN -0.093 nan 8.300 nan 0.000 0.475 147 F N 0.356 120.251 119.950 -0.093 0.000 2.163 147 F HA -0.013 4.515 4.527 0.001 0.000 0.297 147 F C 2.708 178.178 175.800 -0.550 0.000 1.094 147 F CA 1.595 59.526 58.000 -0.116 0.000 1.290 147 F CB -0.886 38.312 39.000 0.330 0.000 1.017 147 F HN -0.158 nan 8.300 nan 0.000 0.483 148 R N 0.317 120.256 120.500 -0.935 0.000 2.105 148 R HA -0.127 4.213 4.340 0.001 0.000 0.239 148 R C 1.892 177.744 176.300 -0.745 0.000 1.135 148 R CA 1.275 56.389 56.100 -1.643 0.000 0.967 148 R CB 0.042 29.570 30.300 -1.287 0.000 0.861 148 R HN 0.064 nan 8.270 nan 0.000 0.442 149 R N -0.111 120.100 120.500 -0.482 0.000 2.290 149 R HA 0.128 4.469 4.340 0.001 0.000 0.197 149 R C 0.715 176.846 176.300 -0.281 0.000 0.913 149 R CA 0.078 55.992 56.100 -0.310 0.000 1.040 149 R CB -0.072 30.080 30.300 -0.246 0.000 0.992 149 R HN 0.016 nan 8.270 nan 0.000 0.500 150 S N 1.545 117.020 115.700 -0.375 0.000 2.552 150 S HA 0.013 4.483 4.470 0.001 0.000 0.289 150 S C 0.916 175.448 174.600 -0.114 0.000 1.304 150 S CA 0.106 58.111 58.200 -0.325 0.000 1.063 150 S CB 0.513 63.457 63.200 -0.427 0.000 0.848 150 S HN 0.006 nan 8.310 nan 0.000 0.499 151 K N 3.617 123.967 120.400 -0.083 0.000 2.358 151 K HA 0.304 4.625 4.320 0.001 0.000 0.200 151 K C 0.032 176.627 176.600 -0.009 0.000 1.030 151 K CA 0.042 56.312 56.287 -0.028 0.000 1.097 151 K CB 0.070 32.550 32.500 -0.034 0.000 0.862 151 K HN 0.614 nan 8.250 nan 0.000 0.534 152 I N 1.445 122.016 120.570 0.002 0.000 2.471 152 I HA -0.020 4.150 4.170 0.001 0.000 0.286 152 I C 1.690 177.775 176.117 -0.053 0.000 1.079 152 I CA -0.301 60.979 61.300 -0.032 0.000 1.398 152 I CB 1.337 39.324 38.000 -0.022 0.000 1.403 152 I HN 0.027 nan 8.210 nan 0.000 0.530 153 A N 6.432 129.207 122.820 -0.075 0.000 1.870 153 A HA -0.231 4.089 4.320 0.001 0.000 0.219 153 A C 2.272 179.830 177.584 -0.043 0.000 1.224 153 A CA 2.537 54.547 52.037 -0.045 0.000 0.650 153 A CB -0.954 18.013 19.000 -0.056 0.000 0.836 153 A HN 0.665 nan 8.150 nan 0.000 0.454 154 V N -1.110 118.699 119.914 -0.176 0.000 2.332 154 V HA -0.226 3.895 4.120 0.001 0.000 0.248 154 V C 2.298 178.432 176.094 0.066 0.000 1.055 154 V CA 2.630 64.841 62.300 -0.148 0.000 1.038 154 V CB -0.752 30.871 31.823 -0.334 0.000 0.651 154 V HN 0.512 nan 8.190 nan 0.000 0.450 155 F N 0.596 120.669 119.950 0.205 0.000 2.259 155 F HA -0.020 4.508 4.527 0.001 0.000 0.298 155 F C 2.396 178.422 175.800 0.377 0.000 1.088 155 F CA 1.283 59.489 58.000 0.344 0.000 1.358 155 F CB -1.115 37.957 39.000 0.121 0.000 1.040 155 F HN 0.321 nan 8.300 nan 0.000 0.505 156 D N 0.846 121.468 120.400 0.370 0.000 2.117 156 D HA -0.202 4.439 4.640 0.001 0.000 0.198 156 D C 2.161 178.671 176.300 0.349 0.000 0.982 156 D CA 1.080 55.279 54.000 0.331 0.000 0.828 156 D CB -0.034 40.878 40.800 0.187 0.000 0.967 156 D HN 0.287 nan 8.370 nan 0.000 0.464 157 K N -0.234 120.328 120.400 0.271 0.000 2.097 157 K HA -0.114 4.207 4.320 0.001 0.000 0.206 157 K C 2.455 179.249 176.600 0.324 0.000 1.049 157 K CA 0.917 57.345 56.287 0.235 0.000 0.933 157 K CB 0.003 32.598 32.500 0.158 0.000 0.717 157 K HN 0.152 nan 8.250 nan 0.000 0.442 158 M N -0.473 119.387 119.600 0.432 0.000 2.132 158 M HA -0.174 4.307 4.480 0.001 0.000 0.263 158 M C 2.072 178.675 176.300 0.505 0.000 1.065 158 M CA 1.423 57.047 55.300 0.540 0.000 1.122 158 M CB -0.410 32.531 32.600 0.568 0.000 1.365 158 M HN 0.408 nan 8.290 nan 0.000 0.411 159 W N 1.180 122.695 121.300 0.358 0.000 2.381 159 W HA -0.169 4.491 4.660 0.001 0.000 0.301 159 W C 1.634 178.272 176.519 0.197 0.000 1.205 159 W CA 1.710 59.225 57.345 0.284 0.000 1.285 159 W CB -0.321 29.328 29.460 0.315 0.000 1.133 159 W HN 0.161 nan 8.180 nan 0.000 0.521 160 T N 0.531 115.152 114.554 0.113 0.000 2.720 160 T HA -0.321 4.029 4.350 0.001 0.000 0.268 160 T C 1.325 175.957 174.700 -0.113 0.000 1.037 160 T CA 2.107 64.187 62.100 -0.033 0.000 1.144 160 T CB -0.893 68.039 68.868 0.107 0.000 0.864 160 T HN 0.391 nan 8.240 nan 0.000 0.444 161 Y N 1.557 121.793 120.300 -0.107 0.000 2.133 161 Y HA -0.044 4.507 4.550 0.001 0.000 0.287 161 Y C 2.307 178.020 175.900 -0.311 0.000 1.134 161 Y CA 1.201 59.198 58.100 -0.171 0.000 1.133 161 Y CB -0.516 37.867 38.460 -0.128 0.000 0.987 161 Y HN 0.083 nan 8.280 nan 0.000 0.502 162 M N 0.951 120.148 119.600 -0.672 0.000 2.080 162 M HA -0.246 4.234 4.480 0.001 0.000 0.260 162 M C 2.361 178.248 176.300 -0.688 0.000 1.068 162 M CA 2.447 57.239 55.300 -0.846 0.000 1.109 162 M CB -0.536 31.801 32.600 -0.438 0.000 1.342 162 M HN 0.375 nan 8.290 nan 0.000 0.405 163 R N 0.216 120.259 120.500 -0.762 0.000 2.159 163 R HA -0.096 4.245 4.340 0.001 0.000 0.237 163 R C 1.600 177.709 176.300 -0.318 0.000 1.131 163 R CA 1.854 57.593 56.100 -0.601 0.000 0.982 163 R CB -0.672 29.060 30.300 -0.947 0.000 0.868 163 R HN 0.439 nan 8.270 nan 0.000 0.453 164 S N -0.674 114.808 115.700 -0.365 0.000 2.603 164 S HA 0.432 4.903 4.470 0.001 0.000 0.232 164 S C 0.586 175.015 174.600 -0.286 0.000 1.016 164 S CA -0.334 57.717 58.200 -0.249 0.000 0.976 164 S CB 0.719 63.809 63.200 -0.183 0.000 0.921 164 S HN 0.443 nan 8.310 nan 0.000 0.516 165 A N 1.647 124.185 122.820 -0.471 0.000 2.462 165 A HA 0.525 4.845 4.320 0.001 0.000 0.243 165 A C 0.158 177.579 177.584 -0.273 0.000 1.076 165 A CA -0.049 51.696 52.037 -0.486 0.000 0.773 165 A CB 0.188 18.643 19.000 -0.908 0.000 1.010 165 A HN 0.577 nan 8.150 nan 0.000 0.493 166 E N 2.092 122.187 120.200 -0.175 0.000 2.256 166 E HA 0.422 4.772 4.350 0.001 0.000 0.268 166 E C -2.246 174.307 176.600 -0.079 0.000 0.877 166 E CA -1.535 54.800 56.400 -0.109 0.000 0.757 166 E CB 1.518 31.173 29.700 -0.076 0.000 1.183 166 E HN 0.762 nan 8.360 nan 0.000 0.418 167 P HA 0.036 nan 4.420 nan 0.000 0.274 167 P C -0.055 177.181 177.300 -0.106 0.000 1.260 167 P CA -0.485 62.571 63.100 -0.074 0.000 0.793 167 P CB 0.697 32.359 31.700 -0.064 0.000 1.048 168 S N -0.632 115.021 115.700 -0.078 0.000 2.558 168 S HA 0.018 4.489 4.470 0.001 0.000 0.293 168 S C 1.132 175.638 174.600 -0.156 0.000 1.292 168 S CA -0.248 57.906 58.200 -0.077 0.000 1.063 168 S CB -0.184 63.048 63.200 0.053 0.000 0.831 168 S HN 0.348 nan 8.310 nan 0.000 0.499 169 V N 3.107 122.816 119.914 -0.341 0.000 3.647 169 V HA 0.441 4.561 4.120 0.001 0.000 0.279 169 V C 0.067 176.004 176.094 -0.261 0.000 1.314 169 V CA -0.192 61.937 62.300 -0.286 0.000 1.125 169 V CB -1.137 30.448 31.823 -0.397 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.716 121.711 119.950 0.074 0.000 2.379 170 F HA 0.713 5.240 4.527 0.001 0.000 0.332 170 F C 0.288 176.133 175.800 0.075 0.000 1.096 170 F CA -0.793 57.283 58.000 0.128 0.000 1.105 170 F CB 1.615 40.681 39.000 0.110 0.000 1.189 170 F HN 0.037 nan 8.300 nan 0.000 0.515 171 V N 0.482 120.580 119.914 0.307 0.000 3.001 171 V HA 0.583 4.703 4.120 0.001 0.000 0.314 171 V C 0.516 176.720 176.094 0.184 0.000 1.099 171 V CA -1.113 61.272 62.300 0.141 0.000 0.989 171 V CB 2.117 33.931 31.823 -0.015 0.000 1.040 171 V HN 0.791 nan 8.190 nan 0.000 0.434 172 R N 0.761 121.332 120.500 0.118 0.000 2.093 172 R HA 0.154 4.494 4.340 0.001 0.000 0.224 172 R C 0.796 177.187 176.300 0.151 0.000 1.101 172 R CA 1.450 57.625 56.100 0.125 0.000 0.979 172 R CB 0.067 30.416 30.300 0.081 0.000 0.877 172 R HN 0.983 nan 8.270 nan 0.000 0.441 173 T N -4.560 110.075 114.554 0.136 0.000 2.901 173 T HA 0.226 4.576 4.350 0.001 0.000 0.293 173 T C 0.857 175.676 174.700 0.199 0.000 1.084 173 T CA -0.823 61.377 62.100 0.167 0.000 1.008 173 T CB 2.082 71.019 68.868 0.116 0.000 1.170 173 T HN -0.202 nan 8.240 nan 0.000 0.509 174 T N 1.187 115.904 114.554 0.272 0.000 2.746 174 T HA -0.018 4.333 4.350 0.001 0.000 0.267 174 T C 2.381 177.208 174.700 0.212 0.000 1.039 174 T CA 1.620 63.944 62.100 0.374 0.000 1.142 174 T CB -0.836 68.249 68.868 0.361 0.000 0.866 174 T HN 0.839 nan 8.240 nan 0.000 0.444 175 A N 1.293 124.200 122.820 0.146 0.000 1.940 175 A HA -0.175 4.145 4.320 0.001 0.000 0.219 175 A C 2.217 179.811 177.584 0.017 0.000 1.176 175 A CA 1.887 53.978 52.037 0.090 0.000 0.631 175 A CB -0.566 18.482 19.000 0.080 0.000 0.814 175 A HN 0.594 nan 8.150 nan 0.000 0.446 176 E N -0.750 119.441 120.200 -0.015 0.000 2.072 176 E HA -0.103 4.247 4.350 0.001 0.000 0.191 176 E C 2.126 178.596 176.600 -0.217 0.000 0.985 176 E CA 0.876 57.225 56.400 -0.084 0.000 0.801 176 E CB -0.354 29.310 29.700 -0.060 0.000 0.750 176 E HN 0.540 nan 8.360 nan 0.000 0.452 177 G N 0.482 109.037 108.800 -0.408 0.000 2.422 177 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 177 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 177 G C 1.637 176.253 174.900 -0.473 0.000 1.146 177 G CA 0.881 45.410 45.100 -0.951 0.000 0.769 177 G HN 0.206 nan 8.290 nan 0.000 0.547 178 V N 1.503 121.318 119.914 -0.165 0.000 2.358 178 V HA -0.103 4.017 4.120 0.001 0.000 0.246 178 V C 3.309 179.413 176.094 0.015 0.000 1.047 178 V CA 1.914 64.243 62.300 0.048 0.000 1.035 178 V CB -0.827 31.068 31.823 0.120 0.000 0.658 178 V HN 0.462 nan 8.190 nan 0.000 0.452 179 A N -0.037 122.766 122.820 -0.029 0.000 1.933 179 A HA -0.258 4.063 4.320 0.001 0.000 0.218 179 A C 2.405 179.959 177.584 -0.051 0.000 1.175 179 A CA 2.079 54.099 52.037 -0.029 0.000 0.628 179 A CB -0.549 18.428 19.000 -0.039 0.000 0.814 179 A HN 0.486 nan 8.150 nan 0.000 0.444 180 R N -0.572 119.857 120.500 -0.117 0.000 2.092 180 R HA -0.062 4.279 4.340 0.001 0.000 0.231 180 R C 1.921 178.226 176.300 0.008 0.000 1.119 180 R CA 1.524 57.516 56.100 -0.179 0.000 0.970 180 R CB -0.317 29.680 30.300 -0.503 0.000 0.864 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.882 120.887 119.914 0.152 0.000 2.295 181 V HA -0.227 3.893 4.120 0.001 0.000 0.246 181 V C 2.320 178.488 176.094 0.124 0.000 1.049 181 V CA 1.927 64.368 62.300 0.235 0.000 1.024 181 V CB -0.462 31.498 31.823 0.228 0.000 0.648 181 V HN 0.369 nan 8.190 nan 0.000 0.447 182 R N 0.086 120.633 120.500 0.079 0.000 2.120 182 R HA -0.100 4.241 4.340 0.001 0.000 0.234 182 R C 1.992 178.314 176.300 0.037 0.000 1.123 182 R CA 1.163 57.295 56.100 0.053 0.000 0.975 182 R CB -0.180 30.144 30.300 0.040 0.000 0.866 182 R HN 0.480 nan 8.270 nan 0.000 0.446 183 K N -0.488 119.925 120.400 0.021 0.000 2.374 183 K HA 0.161 4.481 4.320 0.001 0.000 0.196 183 K C 0.776 177.382 176.600 0.010 0.000 1.023 183 K CA 0.068 56.359 56.287 0.007 0.000 1.103 183 K CB 0.921 33.413 32.500 -0.014 0.000 0.848 183 K HN -0.075 nan 8.250 nan 0.000 0.528 184 S N 1.138 116.858 115.700 0.034 0.000 2.597 184 S HA 0.090 4.560 4.470 0.001 0.000 0.224 184 S C -0.188 174.447 174.600 0.058 0.000 0.955 184 S CA -0.114 58.114 58.200 0.047 0.000 0.933 184 S CB -0.035 63.221 63.200 0.094 0.000 0.788 184 S HN 0.239 nan 8.310 nan 0.000 0.488 185 K N 0.651 121.080 120.400 0.047 0.000 3.012 185 K HA -0.236 4.084 4.320 0.001 0.000 0.259 185 K C 0.853 177.484 176.600 0.051 0.000 0.989 185 K CA 0.322 56.634 56.287 0.042 0.000 0.728 185 K CB -2.211 30.307 32.500 0.031 0.000 1.260 185 K HN 0.610 nan 8.250 nan 0.000 0.480 186 G N -0.170 108.671 108.800 0.067 0.000 2.176 186 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 186 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 186 G C 0.546 175.493 174.900 0.079 0.000 0.979 186 G CA 0.486 45.627 45.100 0.067 0.000 0.641 186 G HN 0.222 nan 8.290 nan 0.000 0.530 187 K N -0.727 119.732 120.400 0.099 0.000 2.417 187 K HA 0.310 4.630 4.320 0.001 0.000 0.196 187 K C -0.172 176.545 176.600 0.196 0.000 1.023 187 K CA -0.151 56.204 56.287 0.113 0.000 1.122 187 K CB 0.281 32.834 32.500 0.088 0.000 0.850 187 K HN 0.578 nan 8.250 nan 0.000 0.521 188 Y N 0.091 120.424 120.300 0.055 0.000 2.433 188 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 188 Y C -1.558 174.409 175.900 0.112 0.000 1.026 188 Y CA -1.416 56.729 58.100 0.076 0.000 1.037 188 Y CB 1.629 40.111 38.460 0.038 0.000 1.245 188 Y HN -0.028 nan 8.280 nan 0.000 0.443 189 A N 5.669 128.217 122.820 -0.454 0.000 2.342 189 A HA 0.696 5.017 4.320 0.001 0.000 0.323 189 A C -2.194 175.129 177.584 -0.436 0.000 1.125 189 A CA -0.511 51.370 52.037 -0.260 0.000 0.785 189 A CB 0.711 19.646 19.000 -0.108 0.000 1.221 189 A HN 0.593 nan 8.150 nan 0.000 0.463 190 F N 2.572 122.350 119.950 -0.287 0.000 2.427 190 F HA 0.625 5.153 4.527 0.000 0.000 0.346 190 F C -0.852 174.940 175.800 -0.014 0.000 1.120 190 F CA -1.533 56.391 58.000 -0.126 0.000 1.033 190 F CB 1.228 40.288 39.000 0.100 0.000 1.126 190 F HN 0.417 nan 8.300 nan 0.000 0.462 191 L N 7.856 128.979 121.223 -0.167 0.000 2.257 191 L HA 0.565 4.905 4.340 0.001 0.000 0.290 191 L C -0.522 176.037 176.870 -0.517 0.000 1.044 191 L CA -0.397 54.316 54.840 -0.212 0.000 0.810 191 L CB 0.876 42.932 42.059 -0.004 0.000 1.193 191 L HN 0.672 nan 8.230 nan 0.000 0.425 192 L N -0.132 120.819 121.223 -0.453 0.000 2.630 192 L HA 0.623 4.963 4.340 0.001 0.000 0.258 192 L C -0.875 175.880 176.870 -0.191 0.000 1.072 192 L CA -1.122 53.463 54.840 -0.424 0.000 0.885 192 L CB 1.821 43.503 42.059 -0.628 0.000 1.502 192 L HN 0.330 nan 8.230 nan 0.000 0.406 193 E N 0.724 120.857 120.200 -0.111 0.000 2.384 193 E HA 0.063 4.413 4.350 0.001 0.000 0.266 193 E C 0.907 177.510 176.600 0.005 0.000 1.012 193 E CA 0.462 56.825 56.400 -0.063 0.000 0.901 193 E CB 1.311 31.012 29.700 0.003 0.000 0.967 193 E HN 0.762 nan 8.360 nan 0.000 0.435 194 S N 1.985 117.666 115.700 -0.031 0.000 2.392 194 S HA -0.286 4.184 4.470 0.001 0.000 0.232 194 S C 1.962 176.640 174.600 0.130 0.000 1.041 194 S CA 1.974 60.185 58.200 0.020 0.000 1.026 194 S CB -0.905 62.272 63.200 -0.040 0.000 0.845 194 S HN 0.736 nan 8.310 nan 0.000 0.465 195 T N 0.597 115.251 114.554 0.166 0.000 2.652 195 T HA -0.106 4.245 4.350 0.001 0.000 0.267 195 T C 1.762 176.821 174.700 0.598 0.000 1.039 195 T CA 1.700 64.020 62.100 0.367 0.000 1.153 195 T CB -0.655 68.497 68.868 0.473 0.000 0.863 195 T HN 0.324 nan 8.240 nan 0.000 0.428 196 M N 1.999 121.872 119.600 0.455 0.000 2.132 196 M HA 0.083 4.564 4.480 0.001 0.000 0.263 196 M C 2.327 178.838 176.300 0.352 0.000 1.065 196 M CA 1.070 56.610 55.300 0.399 0.000 1.122 196 M CB -1.018 31.770 32.600 0.313 0.000 1.365 196 M HN 0.228 nan 8.290 nan 0.000 0.411 197 N N 0.594 119.449 118.700 0.260 0.000 2.069 197 N HA -0.182 4.559 4.740 0.001 0.000 0.191 197 N C 1.532 177.185 175.510 0.237 0.000 1.031 197 N CA 1.679 54.851 53.050 0.204 0.000 0.852 197 N CB -0.082 38.478 38.487 0.123 0.000 1.018 197 N HN 0.483 nan 8.380 nan 0.000 0.423 198 E N -1.250 119.135 120.200 0.308 0.000 2.110 198 E HA -0.218 4.132 4.350 0.001 0.000 0.193 198 E C 1.720 178.569 176.600 0.415 0.000 0.988 198 E CA 1.000 57.623 56.400 0.372 0.000 0.804 198 E CB -0.265 29.692 29.700 0.429 0.000 0.745 198 E HN 0.489 nan 8.360 nan 0.000 0.458 199 Y N 1.327 121.798 120.300 0.284 0.000 2.133 199 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 199 Y C 1.914 177.805 175.900 -0.015 0.000 1.134 199 Y CA 1.436 59.482 58.100 -0.089 0.000 1.133 199 Y CB -0.211 37.965 38.460 -0.473 0.000 0.987 199 Y HN -0.074 nan 8.280 nan 0.000 0.502 200 I N 0.492 121.023 120.570 -0.065 0.000 2.361 200 I HA -0.279 3.891 4.170 0.001 0.000 0.251 200 I C 2.433 178.500 176.117 -0.083 0.000 1.133 200 I CA 1.835 63.061 61.300 -0.124 0.000 1.413 200 I CB -0.509 37.546 38.000 0.092 0.000 1.073 200 I HN 0.340 nan 8.210 nan 0.000 0.424 201 E N 0.753 120.964 120.200 0.018 0.000 2.265 201 E HA -0.225 4.125 4.350 0.001 0.000 0.196 201 E C 1.336 177.945 176.600 0.015 0.000 0.996 201 E CA 0.881 57.308 56.400 0.045 0.000 0.832 201 E CB 0.246 30.008 29.700 0.103 0.000 0.756 201 E HN 0.427 nan 8.360 nan 0.000 0.491 202 Q N 0.392 120.169 119.800 -0.038 0.000 2.204 202 Q HA 0.156 4.496 4.340 0.001 0.000 0.209 202 Q C -0.420 175.499 176.000 -0.135 0.000 0.861 202 Q CA 0.103 55.886 55.803 -0.035 0.000 0.971 202 Q CB 0.746 29.513 28.738 0.049 0.000 1.095 202 Q HN 0.035 nan 8.270 nan 0.000 0.486 203 R N 0.574 120.964 120.500 -0.183 0.000 2.637 203 R HA 0.425 4.765 4.340 0.001 0.000 0.291 203 R C 0.110 176.361 176.300 -0.081 0.000 0.963 203 R CA -0.660 55.331 56.100 -0.183 0.000 0.901 203 R CB 1.557 31.676 30.300 -0.302 0.000 1.160 203 R HN -0.024 nan 8.270 nan 0.000 0.457 204 K N 2.639 123.010 120.400 -0.049 0.000 2.380 204 K HA 0.064 4.384 4.320 0.001 0.000 0.267 204 K C -1.389 175.204 176.600 -0.012 0.000 0.990 204 K CA -0.988 55.287 56.287 -0.019 0.000 0.946 204 K CB 0.458 32.954 32.500 -0.007 0.000 0.937 204 K HN 0.321 nan 8.250 nan 0.000 0.491 205 P HA 0.068 nan 4.420 nan 0.000 0.258 205 P C -0.693 176.611 177.300 0.008 0.000 1.403 205 P CA 0.001 63.105 63.100 0.006 0.000 0.826 205 P CB -0.481 31.226 31.700 0.011 0.000 1.414 206 c N 1.255 119.856 118.600 0.002 0.000 4.028 206 c HA -0.120 4.451 4.570 0.001 0.000 0.300 206 c C 1.064 175.166 174.090 0.019 0.000 1.399 206 c CA 1.025 57.359 56.329 0.008 0.000 2.051 206 c CB -3.081 39.435 42.510 0.009 0.000 1.318 206 c HN 0.528 nan 8.230 nan 0.000 0.696 207 D N -0.654 119.760 120.400 0.024 0.000 2.479 207 D HA 0.183 4.823 4.640 0.001 0.000 0.218 207 D C 0.511 176.837 176.300 0.043 0.000 1.177 207 D CA 0.697 54.716 54.000 0.032 0.000 0.830 207 D CB 0.074 40.892 40.800 0.031 0.000 1.014 207 D HN 0.696 nan 8.370 nan 0.000 0.503 208 T N -1.756 112.827 114.554 0.048 0.000 2.930 208 T HA 0.753 5.104 4.350 0.001 0.000 0.290 208 T C -0.062 174.675 174.700 0.060 0.000 1.052 208 T CA -0.953 61.185 62.100 0.064 0.000 1.017 208 T CB 2.316 71.234 68.868 0.084 0.000 1.137 208 T HN 0.240 nan 8.240 nan 0.000 0.511 209 M N -0.222 119.417 119.600 0.066 0.000 2.534 209 M HA 0.597 5.077 4.480 0.001 0.000 0.280 209 M C -1.333 175.004 176.300 0.062 0.000 1.217 209 M CA -1.071 54.266 55.300 0.061 0.000 0.893 209 M CB 2.296 34.923 32.600 0.046 0.000 1.730 209 M HN 0.709 nan 8.290 nan 0.000 0.483 210 K N 2.418 122.855 120.400 0.062 0.000 2.234 210 K HA 0.668 4.988 4.320 0.001 0.000 0.282 210 K C -1.167 175.453 176.600 0.033 0.000 1.039 210 K CA -0.654 55.664 56.287 0.052 0.000 0.928 210 K CB 1.176 33.713 32.500 0.063 0.000 1.039 210 K HN 0.738 nan 8.250 nan 0.000 0.470 211 V N 0.708 120.633 119.914 0.020 0.000 2.769 211 V HA 0.875 4.995 4.120 0.001 0.000 0.312 211 V C 0.220 176.316 176.094 0.003 0.000 1.061 211 V CA 0.030 62.336 62.300 0.010 0.000 0.931 211 V CB 0.697 32.524 31.823 0.006 0.000 1.010 211 V HN 1.115 nan 8.190 nan 0.000 0.433 212 G N 2.078 110.879 108.800 0.001 0.000 2.855 212 G HA2 0.322 4.282 3.960 0.001 0.000 0.352 212 G HA3 0.322 4.282 3.960 0.001 0.000 0.352 212 G C 0.219 175.117 174.900 -0.002 0.000 1.415 212 G CA -0.038 45.062 45.100 0.001 0.000 0.871 212 G HN 2.068 nan 8.290 nan 0.000 0.543 213 G N -0.546 108.253 108.800 -0.002 0.000 2.547 213 G HA2 0.537 4.497 3.960 0.001 0.000 0.291 213 G HA3 0.537 4.497 3.960 0.001 0.000 0.291 213 G C 0.094 174.981 174.900 -0.022 0.000 1.211 213 G CA -0.186 44.907 45.100 -0.012 0.000 0.950 213 G HN 0.843 nan 8.290 nan 0.000 0.504 214 N N -0.750 117.921 118.700 -0.047 0.000 2.525 214 N HA 0.133 4.873 4.740 0.001 0.000 0.271 214 N C 1.080 176.538 175.510 -0.086 0.000 1.194 214 N CA -0.605 52.392 53.050 -0.090 0.000 0.964 214 N CB 1.592 40.004 38.487 -0.124 0.000 1.126 214 N HN 0.130 nan 8.380 nan 0.000 0.452 215 L N 0.355 121.481 121.223 -0.162 0.000 2.240 215 L HA 0.041 4.381 4.340 0.001 0.000 0.211 215 L C 0.748 177.485 176.870 -0.221 0.000 1.106 215 L CA 1.237 55.983 54.840 -0.157 0.000 0.793 215 L CB -0.636 41.166 42.059 -0.429 0.000 0.927 215 L HN 0.672 nan 8.230 nan 0.000 0.446 216 D N -3.605 116.593 120.400 -0.337 0.000 2.752 216 D HA 0.412 5.053 4.640 0.001 0.000 0.313 216 D C -0.896 175.268 176.300 -0.227 0.000 1.225 216 D CA -0.697 53.143 54.000 -0.268 0.000 0.976 216 D CB 1.239 41.787 40.800 -0.419 0.000 1.443 216 D HN -0.241 nan 8.370 nan 0.000 0.515 217 S N -0.965 114.624 115.700 -0.185 0.000 2.614 217 S HA 0.678 5.149 4.470 0.001 0.000 0.288 217 S C -0.646 173.837 174.600 -0.195 0.000 1.137 217 S CA -0.933 57.157 58.200 -0.182 0.000 0.992 217 S CB 1.531 64.652 63.200 -0.132 0.000 1.026 217 S HN 0.684 nan 8.310 nan 0.000 0.486 218 K N 0.830 121.082 120.400 -0.247 0.000 2.395 218 K HA 0.850 5.171 4.320 0.001 0.000 0.272 218 K C -0.570 175.821 176.600 -0.349 0.000 0.984 218 K CA -1.255 54.873 56.287 -0.264 0.000 0.816 218 K CB 0.868 33.215 32.500 -0.256 0.000 1.504 218 K HN 0.654 nan 8.250 nan 0.000 0.375 219 G N -0.361 108.209 108.800 -0.382 0.000 2.695 219 G HA2 0.572 4.532 3.960 0.001 0.000 0.290 219 G HA3 0.572 4.532 3.960 0.001 0.000 0.290 219 G C -1.998 172.616 174.900 -0.477 0.000 1.410 219 G CA -0.625 44.180 45.100 -0.491 0.000 0.844 219 G HN 0.288 nan 8.290 nan 0.000 0.478 220 Y N -0.389 119.586 120.300 -0.542 0.000 2.334 220 Y HA 0.703 5.253 4.550 0.000 0.000 0.328 220 Y C 0.893 176.429 175.900 -0.607 0.000 1.130 220 Y CA -0.886 56.844 58.100 -0.618 0.000 1.163 220 Y CB 2.063 39.975 38.460 -0.913 0.000 1.207 220 Y HN 0.722 nan 8.280 nan 0.000 0.471 221 G N 2.311 111.126 108.800 0.025 0.000 2.574 221 G HA2 0.589 4.550 3.960 0.001 0.000 0.299 221 G HA3 0.589 4.550 3.960 0.001 0.000 0.299 221 G C -1.457 173.818 174.900 0.625 0.000 1.298 221 G CA -0.835 44.452 45.100 0.312 0.000 0.952 221 G HN 0.366 nan 8.290 nan 0.000 0.477 222 I N 1.318 122.211 120.570 0.540 0.000 2.441 222 I HA 0.451 4.621 4.170 0.001 0.000 0.287 222 I C 0.798 177.038 176.117 0.206 0.000 1.049 222 I CA -0.599 60.891 61.300 0.317 0.000 1.381 222 I CB 0.817 38.921 38.000 0.173 0.000 1.409 222 I HN 0.524 nan 8.210 nan 0.000 0.523 223 A N 5.697 128.540 122.820 0.039 0.000 2.325 223 A HA 0.876 5.197 4.320 0.001 0.000 0.333 223 A C 0.046 177.510 177.584 -0.201 0.000 1.155 223 A CA -0.350 51.549 52.037 -0.229 0.000 0.814 223 A CB 1.184 19.888 19.000 -0.494 0.000 1.206 223 A HN 0.785 nan 8.150 nan 0.000 0.482 224 T N -0.631 113.776 114.554 -0.244 0.000 2.883 224 T HA 0.726 5.077 4.350 0.001 0.000 0.296 224 T C -3.217 171.346 174.700 -0.229 0.000 1.117 224 T CA -2.050 59.934 62.100 -0.195 0.000 1.006 224 T CB 1.425 70.212 68.868 -0.135 0.000 1.191 224 T HN 0.294 nan 8.240 nan 0.000 0.508 225 P HA 0.183 nan 4.420 nan 0.000 0.268 225 P C -0.351 176.842 177.300 -0.179 0.000 1.205 225 P CA -0.420 62.558 63.100 -0.203 0.000 0.771 225 P CB 0.362 31.965 31.700 -0.161 0.000 0.858 226 K N 2.328 122.613 120.400 -0.191 0.000 2.491 226 K HA 0.136 4.456 4.320 0.001 0.000 0.279 226 K C 1.240 177.777 176.600 -0.105 0.000 1.026 226 K CA 1.265 57.463 56.287 -0.147 0.000 1.070 226 K CB -0.791 31.621 32.500 -0.147 0.000 0.887 226 K HN 0.789 nan 8.250 nan 0.000 0.481 227 G N 2.110 110.861 108.800 -0.082 0.000 2.176 227 G HA2 -0.306 3.655 3.960 0.001 0.000 0.253 227 G HA3 -0.306 3.655 3.960 0.001 0.000 0.253 227 G C 0.135 175.001 174.900 -0.058 0.000 0.979 227 G CA 0.372 45.436 45.100 -0.060 0.000 0.641 227 G HN 0.714 nan 8.290 nan 0.000 0.530 228 S N 0.703 116.359 115.700 -0.074 0.000 2.552 228 S HA 0.411 4.881 4.470 0.001 0.000 0.289 228 S C 1.980 176.548 174.600 -0.052 0.000 1.304 228 S CA 0.994 59.151 58.200 -0.071 0.000 1.063 228 S CB 0.791 63.934 63.200 -0.094 0.000 0.848 228 S HN 1.555 nan 8.310 nan 0.000 0.499 229 S N 4.796 120.470 115.700 -0.043 0.000 2.474 229 S HA -0.104 4.366 4.470 0.001 0.000 0.235 229 S C 1.624 176.212 174.600 -0.020 0.000 0.997 229 S CA 0.693 58.877 58.200 -0.026 0.000 0.949 229 S CB -0.424 62.764 63.200 -0.019 0.000 0.766 229 S HN 0.694 nan 8.310 nan 0.000 0.517 230 L N 2.564 123.762 121.223 -0.041 0.000 2.291 230 L HA 0.269 4.609 4.340 0.001 0.000 0.214 230 L C 2.282 179.147 176.870 -0.009 0.000 1.120 230 L CA 1.262 56.081 54.840 -0.035 0.000 0.799 230 L CB -1.287 40.704 42.059 -0.113 0.000 0.925 230 L HN 0.357 nan 8.230 nan 0.000 0.446 231 G N -0.278 108.508 108.800 -0.023 0.000 2.476 231 G HA2 -0.431 3.529 3.960 0.001 0.000 0.218 231 G HA3 -0.431 3.529 3.960 0.001 0.000 0.218 231 G C 1.487 176.399 174.900 0.019 0.000 1.164 231 G CA 1.009 46.105 45.100 -0.008 0.000 0.768 231 G HN 0.525 nan 8.290 nan 0.000 0.560 232 N N 1.206 119.917 118.700 0.018 0.000 2.069 232 N HA -0.032 4.709 4.740 0.001 0.000 0.191 232 N C 2.388 177.923 175.510 0.041 0.000 1.031 232 N CA 2.031 55.098 53.050 0.027 0.000 0.852 232 N CB -0.495 38.004 38.487 0.021 0.000 1.018 232 N HN 0.266 nan 8.380 nan 0.000 0.423 233 A N -0.061 122.791 122.820 0.053 0.000 1.902 233 A HA -0.062 4.258 4.320 0.001 0.000 0.217 233 A C 2.454 180.089 177.584 0.084 0.000 1.181 233 A CA 1.659 53.741 52.037 0.074 0.000 0.623 233 A CB -0.928 18.135 19.000 0.104 0.000 0.818 233 A HN 0.199 nan 8.150 nan 0.000 0.443 234 V N 0.823 120.793 119.914 0.093 0.000 2.407 234 V HA -0.253 3.867 4.120 0.001 0.000 0.248 234 V C 2.436 178.574 176.094 0.072 0.000 1.055 234 V CA 2.317 64.674 62.300 0.096 0.000 1.049 234 V CB -1.077 30.800 31.823 0.090 0.000 0.662 234 V HN 0.765 nan 8.190 nan 0.000 0.455 235 N N 0.263 119.002 118.700 0.065 0.000 2.120 235 N HA -0.123 4.617 4.740 0.001 0.000 0.188 235 N C 1.675 177.214 175.510 0.047 0.000 1.024 235 N CA 1.528 54.617 53.050 0.065 0.000 0.852 235 N CB -0.259 38.262 38.487 0.057 0.000 1.003 235 N HN 0.438 nan 8.380 nan 0.000 0.424 236 L N -0.338 120.908 121.223 0.038 0.000 2.093 236 L HA -0.051 4.289 4.340 0.001 0.000 0.208 236 L C 2.416 179.287 176.870 0.001 0.000 1.085 236 L CA 1.133 55.986 54.840 0.022 0.000 0.755 236 L CB -0.644 41.431 42.059 0.026 0.000 0.904 236 L HN 0.237 nan 8.230 nan 0.000 0.435 237 A N -0.256 122.567 122.820 0.004 0.000 1.902 237 A HA -0.134 4.186 4.320 0.001 0.000 0.217 237 A C 2.343 179.886 177.584 -0.067 0.000 1.181 237 A CA 1.600 53.607 52.037 -0.050 0.000 0.623 237 A CB -0.732 18.266 19.000 -0.002 0.000 0.818 237 A HN 0.186 nan 8.150 nan 0.000 0.443 238 V N 0.186 120.101 119.914 0.001 0.000 2.295 238 V HA -0.259 3.862 4.120 0.001 0.000 0.246 238 V C 2.568 178.678 176.094 0.027 0.000 1.049 238 V CA 1.982 64.305 62.300 0.039 0.000 1.024 238 V CB -0.745 31.148 31.823 0.116 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.321 120.913 121.223 0.019 0.000 2.046 239 L HA -0.205 4.135 4.340 0.001 0.000 0.208 239 L C 2.570 179.429 176.870 -0.018 0.000 1.077 239 L CA 1.899 56.746 54.840 0.010 0.000 0.747 239 L CB -0.611 41.455 42.059 0.012 0.000 0.896 239 L HN 0.312 nan 8.230 nan 0.000 0.432 240 K N 0.708 121.076 120.400 -0.053 0.000 2.026 240 K HA -0.158 4.163 4.320 0.001 0.000 0.208 240 K C 2.159 178.687 176.600 -0.120 0.000 1.048 240 K CA 1.218 57.450 56.287 -0.093 0.000 0.929 240 K CB -0.064 32.349 32.500 -0.145 0.000 0.713 240 K HN 0.190 nan 8.250 nan 0.000 0.439 241 L N 0.977 122.108 121.223 -0.153 0.000 2.083 241 L HA -0.197 4.143 4.340 0.001 0.000 0.209 241 L C 2.335 179.186 176.870 -0.032 0.000 1.083 241 L CA 1.255 56.020 54.840 -0.124 0.000 0.752 241 L CB -0.574 41.413 42.059 -0.120 0.000 0.899 241 L HN 0.351 nan 8.230 nan 0.000 0.433 242 N N 0.440 119.140 118.700 0.000 0.000 2.106 242 N HA -0.201 4.540 4.740 0.001 0.000 0.188 242 N C 1.736 177.254 175.510 0.015 0.000 1.029 242 N CA 1.422 54.490 53.050 0.031 0.000 0.848 242 N CB 0.041 38.556 38.487 0.047 0.000 1.007 242 N HN 0.256 nan 8.380 nan 0.000 0.423 243 E N -0.376 119.823 120.200 -0.001 0.000 2.204 243 E HA -0.148 4.202 4.350 0.001 0.000 0.195 243 E C 1.586 178.185 176.600 -0.002 0.000 0.990 243 E CA 0.750 57.150 56.400 -0.001 0.000 0.821 243 E CB -0.034 29.662 29.700 -0.006 0.000 0.750 243 E HN 0.567 nan 8.360 nan 0.000 0.477 244 Q N -0.933 118.861 119.800 -0.010 0.000 2.451 244 Q HA 0.037 4.377 4.340 0.001 0.000 0.206 244 Q C 1.094 177.100 176.000 0.011 0.000 0.947 244 Q CA 0.462 56.263 55.803 -0.003 0.000 0.937 244 Q CB 0.713 29.442 28.738 -0.016 0.000 1.025 244 Q HN 0.410 nan 8.270 nan 0.000 0.511 245 G N 0.772 109.582 108.800 0.017 0.000 2.179 245 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 245 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 245 G C 0.608 175.533 174.900 0.041 0.000 0.977 245 G CA 0.307 45.425 45.100 0.031 0.000 0.641 245 G HN 0.380 nan 8.290 nan 0.000 0.533 246 L N 0.490 121.731 121.223 0.030 0.000 2.046 246 L HA 0.078 4.418 4.340 0.001 0.000 0.208 246 L C 2.780 179.682 176.870 0.053 0.000 1.077 246 L CA 2.589 57.448 54.840 0.031 0.000 0.747 246 L CB -0.828 41.234 42.059 0.004 0.000 0.896 246 L HN 0.494 nan 8.230 nan 0.000 0.432 247 L N -0.430 120.838 121.223 0.075 0.000 2.083 247 L HA -0.233 4.107 4.340 0.001 0.000 0.209 247 L C 2.341 179.333 176.870 0.204 0.000 1.083 247 L CA 1.315 56.248 54.840 0.156 0.000 0.752 247 L CB -0.735 41.447 42.059 0.205 0.000 0.899 247 L HN 0.269 nan 8.230 nan 0.000 0.433 248 D N 0.211 120.693 120.400 0.137 0.000 2.144 248 D HA -0.192 4.449 4.640 0.001 0.000 0.200 248 D C 2.103 178.491 176.300 0.147 0.000 0.978 248 D CA 1.134 55.211 54.000 0.128 0.000 0.833 248 D CB 0.037 40.886 40.800 0.082 0.000 0.961 248 D HN 0.281 nan 8.370 nan 0.000 0.470 249 K N 0.849 121.321 120.400 0.121 0.000 2.057 249 K HA -0.092 4.229 4.320 0.001 0.000 0.207 249 K C 2.285 178.978 176.600 0.154 0.000 1.049 249 K CA 0.735 57.089 56.287 0.110 0.000 0.931 249 K CB -0.113 32.430 32.500 0.072 0.000 0.714 249 K HN 0.073 nan 8.250 nan 0.000 0.440 250 L N 0.691 122.026 121.223 0.187 0.000 2.093 250 L HA -0.156 4.185 4.340 0.001 0.000 0.208 250 L C 2.569 179.792 176.870 0.587 0.000 1.085 250 L CA 1.095 56.111 54.840 0.293 0.000 0.755 250 L CB -0.412 41.656 42.059 0.015 0.000 0.904 250 L HN 0.192 nan 8.230 nan 0.000 0.435 251 K N 0.757 121.471 120.400 0.523 0.000 2.026 251 K HA -0.157 4.163 4.320 0.001 0.000 0.208 251 K C 1.860 178.689 176.600 0.381 0.000 1.048 251 K CA 1.541 58.058 56.287 0.384 0.000 0.929 251 K CB -0.182 32.359 32.500 0.069 0.000 0.713 251 K HN 0.173 nan 8.250 nan 0.000 0.439 252 N N 0.801 119.682 118.700 0.301 0.000 2.166 252 N HA -0.168 4.572 4.740 0.001 0.000 0.186 252 N C 1.558 177.198 175.510 0.217 0.000 1.019 252 N CA 1.165 54.400 53.050 0.309 0.000 0.856 252 N CB -0.199 38.431 38.487 0.238 0.000 0.993 252 N HN 0.345 nan 8.380 nan 0.000 0.426 253 K N -0.069 120.413 120.400 0.137 0.000 2.032 253 K HA -0.141 4.179 4.320 0.001 0.000 0.209 253 K C 1.383 177.833 176.600 -0.250 0.000 1.048 253 K CA 1.325 57.539 56.287 -0.120 0.000 0.927 253 K CB -0.134 32.207 32.500 -0.265 0.000 0.712 253 K HN 0.189 nan 8.250 nan 0.000 0.441 254 W N -1.201 120.243 121.300 0.239 0.000 3.077 254 W HA 0.103 4.766 4.660 0.004 0.000 0.266 254 W C 1.760 178.259 176.519 -0.032 0.000 1.300 254 W CA -0.698 56.704 57.345 0.095 0.000 1.586 254 W CB 0.175 29.655 29.460 0.032 0.000 1.103 254 W HN 0.186 nan 8.180 nan 0.000 0.652 255 W N -2.327 118.962 121.300 -0.018 0.000 2.922 255 W HA 0.006 4.666 4.660 -0.000 0.000 0.260 255 W C 1.278 177.522 176.519 -0.458 0.000 1.088 255 W CA 0.673 57.812 57.345 -0.343 0.000 1.694 255 W CB -0.524 28.338 29.460 -0.997 0.000 1.064 255 W HN -0.122 nan 8.180 nan 0.000 0.611 256 Y N -0.028 120.488 120.300 0.361 0.000 2.607 256 Y HA 0.066 4.616 4.550 -0.000 0.000 0.276 256 Y C 1.936 177.900 175.900 0.107 0.000 1.117 256 Y CA -0.146 58.072 58.100 0.197 0.000 1.273 256 Y CB -1.099 37.463 38.460 0.170 0.000 1.282 256 Y HN -0.249 nan 8.280 nan 0.000 0.514 257 D N 1.192 121.711 120.400 0.199 0.000 2.133 257 D HA -0.168 4.472 4.640 0.001 0.000 0.192 257 D C 0.860 177.192 176.300 0.054 0.000 1.001 257 D CA 1.661 55.717 54.000 0.093 0.000 0.844 257 D CB -0.135 40.674 40.800 0.016 0.000 0.944 257 D HN 0.313 nan 8.370 nan 0.000 0.447 258 K N 0.368 120.788 120.400 0.033 0.000 2.593 258 K HA 0.288 4.608 4.320 0.001 0.000 0.208 258 K C 0.542 177.163 176.600 0.036 0.000 1.051 258 K CA -0.326 55.971 56.287 0.017 0.000 1.111 258 K CB 1.232 33.720 32.500 -0.021 0.000 0.849 258 K HN -0.032 nan 8.250 nan 0.000 0.479 259 G N 1.229 110.073 108.800 0.074 0.000 2.474 259 G HA2 -0.118 3.842 3.960 0.001 0.000 0.233 259 G HA3 -0.118 3.842 3.960 0.001 0.000 0.233 259 G C 0.150 175.070 174.900 0.032 0.000 1.278 259 G CA -0.124 45.015 45.100 0.065 0.000 0.861 259 G HN 0.364 nan 8.290 nan 0.000 0.567 260 E N 0.180 120.382 120.200 0.003 0.000 2.501 260 E HA 0.135 4.485 4.350 0.001 0.000 0.201 260 E C 0.298 176.901 176.600 0.006 0.000 1.016 260 E CA -0.322 56.078 56.400 0.000 0.000 0.920 260 E CB 0.390 30.081 29.700 -0.016 0.000 1.023 260 E HN 0.385 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.610 118.600 0.016 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568