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 3ai5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF ARYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITG SMQIFVKTLT GKTITLEVEP DATA SEQUENCE SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ LEDGRTLSDY NIQKESTLHL DATA SEQUENCE VL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 K N 0.941 121.325 120.400 -0.026 0.000 2.057 3 K HA 0.036 4.362 4.320 0.011 0.000 0.207 3 K C 2.159 178.761 176.600 0.002 0.000 1.049 3 K CA 1.988 58.266 56.287 -0.015 0.000 0.931 3 K CB -1.377 31.110 32.500 -0.022 0.000 0.714 3 K HN 0.834 nan 8.250 nan 0.000 0.440 4 G N 1.536 110.349 108.800 0.020 0.000 2.450 4 G HA2 -0.321 3.645 3.960 0.011 0.000 0.220 4 G HA3 -0.321 3.645 3.960 0.011 0.000 0.220 4 G C 1.517 176.536 174.900 0.199 0.000 1.130 4 G CA 1.002 46.159 45.100 0.096 0.000 0.760 4 G HN 0.512 nan 8.290 nan 0.000 0.557 5 E N 0.403 120.676 120.200 0.123 0.000 2.130 5 E HA -0.207 4.150 4.350 0.011 0.000 0.196 5 E C 2.229 178.949 176.600 0.200 0.000 0.998 5 E CA 1.430 57.927 56.400 0.162 0.000 0.806 5 E CB -0.093 29.633 29.700 0.043 0.000 0.738 5 E HN 0.539 nan 8.360 nan 0.000 0.459 6 E N 0.125 120.380 120.200 0.091 0.000 2.204 6 E HA -0.133 4.223 4.350 0.011 0.000 0.195 6 E C 1.832 178.428 176.600 -0.007 0.000 0.990 6 E CA 0.754 57.178 56.400 0.040 0.000 0.821 6 E CB -0.023 29.672 29.700 -0.009 0.000 0.750 6 E HN 0.355 nan 8.360 nan 0.000 0.477 7 L N -0.535 120.647 121.223 -0.067 0.000 2.549 7 L HA -0.042 4.305 4.340 0.011 0.000 0.229 7 L C 0.808 177.445 176.870 -0.387 0.000 1.158 7 L CA 0.516 55.137 54.840 -0.364 0.000 0.842 7 L CB -0.036 41.588 42.059 -0.724 0.000 0.952 7 L HN 0.145 nan 8.230 nan 0.000 0.452 8 F N -0.997 118.990 119.950 0.061 0.000 2.639 8 F HA 0.083 4.616 4.527 0.009 0.000 0.302 8 F C 1.511 177.395 175.800 0.140 0.000 1.097 8 F CA -0.582 57.502 58.000 0.140 0.000 1.294 8 F CB -0.013 39.044 39.000 0.095 0.000 1.027 8 F HN -0.074 nan 8.300 nan 0.000 0.550 9 T N -1.236 113.429 114.554 0.186 0.000 2.913 9 T HA 0.564 4.921 4.350 0.011 0.000 0.297 9 T C 0.863 175.652 174.700 0.148 0.000 1.029 9 T CA 0.032 62.225 62.100 0.156 0.000 1.104 9 T CB 1.215 70.139 68.868 0.095 0.000 0.964 9 T HN 0.570 nan 8.240 nan 0.000 0.532 10 G N 1.089 109.985 108.800 0.160 0.000 2.749 10 G HA2 -0.136 3.830 3.960 0.011 0.000 0.242 10 G HA3 -0.136 3.830 3.960 0.011 0.000 0.242 10 G C -0.404 174.598 174.900 0.169 0.000 1.364 10 G CA -0.437 44.749 45.100 0.143 0.000 0.888 10 G HN 1.364 nan 8.290 nan 0.000 0.566 11 V N 0.202 120.185 119.914 0.113 0.000 2.406 11 V HA 0.484 4.610 4.120 0.011 0.000 0.272 11 V C 0.737 176.886 176.094 0.093 0.000 1.043 11 V CA -0.436 61.916 62.300 0.086 0.000 0.915 11 V CB 1.190 33.023 31.823 0.017 0.000 0.988 11 V HN 0.792 nan 8.190 nan 0.000 0.466 12 V N 8.180 128.175 119.914 0.136 0.000 2.459 12 V HA 0.426 4.552 4.120 0.011 0.000 0.295 12 V C -2.177 173.958 176.094 0.068 0.000 1.029 12 V CA -1.943 60.460 62.300 0.173 0.000 0.874 12 V CB 2.104 34.167 31.823 0.401 0.000 0.985 12 V HN 0.724 nan 8.190 nan 0.000 0.438 13 P HA 0.416 nan 4.420 nan 0.000 0.274 13 P C -0.861 176.434 177.300 -0.008 0.000 1.231 13 P CA -0.032 63.059 63.100 -0.015 0.000 0.790 13 P CB 0.965 32.662 31.700 -0.005 0.000 0.951 14 I N 2.081 122.612 120.570 -0.064 0.000 2.582 14 I HA 0.376 4.553 4.170 0.011 0.000 0.292 14 I C -0.474 175.606 176.117 -0.061 0.000 1.066 14 I CA -1.028 60.242 61.300 -0.050 0.000 1.053 14 I CB 2.242 40.182 38.000 -0.099 0.000 1.241 14 I HN 0.140 nan 8.210 nan 0.000 0.421 15 L N 7.309 128.514 121.223 -0.029 0.000 2.362 15 L HA 0.738 5.084 4.340 0.011 0.000 0.271 15 L C -1.419 175.462 176.870 0.018 0.000 1.002 15 L CA -0.606 54.219 54.840 -0.025 0.000 0.818 15 L CB 2.060 44.111 42.059 -0.013 0.000 1.298 15 L HN 0.342 nan 8.230 nan 0.000 0.420 16 V N 4.180 124.116 119.914 0.037 0.000 2.588 16 V HA 0.608 4.735 4.120 0.011 0.000 0.304 16 V C -0.684 175.486 176.094 0.126 0.000 1.042 16 V CA -0.696 61.682 62.300 0.130 0.000 0.877 16 V CB 2.152 34.129 31.823 0.256 0.000 0.996 16 V HN 0.743 nan 8.190 nan 0.000 0.425 17 E N 3.998 124.283 120.200 0.142 0.000 2.256 17 E HA 0.620 4.976 4.350 0.011 0.000 0.268 17 E C -1.360 175.335 176.600 0.159 0.000 0.877 17 E CA -0.517 55.960 56.400 0.129 0.000 0.757 17 E CB 3.218 32.965 29.700 0.078 0.000 1.183 17 E HN 0.630 nan 8.360 nan 0.000 0.418 18 L N 2.085 123.414 121.223 0.176 0.000 2.410 18 L HA 0.498 4.845 4.340 0.011 0.000 0.270 18 L C -1.421 175.458 176.870 0.016 0.000 0.983 18 L CA -0.597 54.328 54.840 0.142 0.000 0.822 18 L CB 1.764 44.008 42.059 0.308 0.000 1.285 18 L HN 0.230 nan 8.230 nan 0.000 0.409 19 D N 3.666 124.017 120.400 -0.081 0.000 2.308 19 D HA 0.657 5.304 4.640 0.011 0.000 0.242 19 D C -0.320 175.753 176.300 -0.377 0.000 1.059 19 D CA 0.023 53.901 54.000 -0.203 0.000 0.830 19 D CB 2.218 42.946 40.800 -0.121 0.000 1.161 19 D HN 0.740 nan 8.370 nan 0.000 0.494 20 G N 0.603 108.942 108.800 -0.769 0.000 2.533 20 G HA2 0.497 4.464 3.960 0.011 0.000 0.304 20 G HA3 0.497 4.464 3.960 0.011 0.000 0.304 20 G C -1.447 172.971 174.900 -0.804 0.000 1.263 20 G CA -0.506 43.957 45.100 -1.060 0.000 0.964 20 G HN 0.289 nan 8.290 nan 0.000 0.479 21 D N 0.501 120.676 120.400 -0.374 0.000 2.478 21 D HA 0.363 5.009 4.640 0.011 0.000 0.240 21 D C -1.270 175.070 176.300 0.066 0.000 1.364 21 D CA -0.241 53.706 54.000 -0.089 0.000 0.987 21 D CB 1.851 42.608 40.800 -0.072 0.000 1.328 21 D HN 0.180 nan 8.370 nan 0.000 0.584 22 V N 4.568 124.613 119.914 0.219 0.000 2.378 22 V HA 0.317 4.443 4.120 0.011 0.000 0.288 22 V C 0.361 176.580 176.094 0.208 0.000 1.016 22 V CA -0.756 61.671 62.300 0.212 0.000 0.840 22 V CB 1.172 33.067 31.823 0.120 0.000 0.994 22 V HN 0.671 nan 8.190 nan 0.000 0.431 23 N N 4.059 122.878 118.700 0.198 0.000 2.708 23 N HA -0.218 4.528 4.740 0.011 0.000 0.249 23 N C 1.167 176.615 175.510 -0.104 0.000 1.097 23 N CA 1.830 54.940 53.050 0.100 0.000 0.710 23 N CB -1.051 37.537 38.487 0.168 0.000 1.032 23 N HN 1.452 nan 8.380 nan 0.000 0.551 24 G N -2.180 106.585 108.800 -0.059 0.000 2.179 24 G HA2 -0.353 3.613 3.960 0.011 0.000 0.260 24 G HA3 -0.353 3.613 3.960 0.011 0.000 0.260 24 G C -0.151 174.672 174.900 -0.129 0.000 0.977 24 G CA 0.428 45.459 45.100 -0.114 0.000 0.641 24 G HN 0.727 nan 8.290 nan 0.000 0.533 25 H N 1.440 120.556 119.070 0.078 0.000 2.934 25 H HA 0.477 5.040 4.556 0.011 0.000 0.273 25 H C 0.582 176.016 175.328 0.176 0.000 1.121 25 H CA -0.007 56.101 56.048 0.099 0.000 1.451 25 H CB 0.594 30.399 29.762 0.072 0.000 1.469 25 H HN 0.223 nan 8.280 nan 0.000 0.476 26 K N 3.993 124.523 120.400 0.215 0.000 2.174 26 K HA 0.354 4.681 4.320 0.011 0.000 0.275 26 K C -0.817 175.921 176.600 0.229 0.000 1.015 26 K CA -0.492 55.865 56.287 0.117 0.000 0.933 26 K CB 0.993 33.509 32.500 0.027 0.000 1.025 26 K HN 0.449 nan 8.250 nan 0.000 0.463 27 F N -2.263 117.684 119.950 -0.006 0.000 2.713 27 F HA 0.575 5.109 4.527 0.013 0.000 0.311 27 F C -1.081 174.723 175.800 0.006 0.000 1.141 27 F CA -0.999 56.996 58.000 -0.009 0.000 0.939 27 F CB 1.419 40.392 39.000 -0.046 0.000 1.325 27 F HN 0.224 nan 8.300 nan 0.000 0.453 28 S N 0.869 116.668 115.700 0.165 0.000 2.541 28 S HA 0.840 5.317 4.470 0.011 0.000 0.280 28 S C -1.445 173.303 174.600 0.247 0.000 1.112 28 S CA -0.751 57.511 58.200 0.104 0.000 0.925 28 S CB 2.135 65.373 63.200 0.063 0.000 1.067 28 S HN 0.645 nan 8.310 nan 0.000 0.479 29 V N 2.000 122.070 119.914 0.260 0.000 2.709 29 V HA 0.640 4.766 4.120 0.011 0.000 0.308 29 V C -0.510 175.721 176.094 0.227 0.000 1.062 29 V CA -0.611 61.879 62.300 0.317 0.000 0.901 29 V CB 2.234 34.342 31.823 0.475 0.000 1.003 29 V HN 0.872 nan 8.190 nan 0.000 0.425 30 S N 1.924 117.737 115.700 0.188 0.000 2.482 30 S HA 0.883 5.359 4.470 0.011 0.000 0.303 30 S C 0.127 174.771 174.600 0.074 0.000 1.091 30 S CA -0.475 57.792 58.200 0.112 0.000 1.057 30 S CB 1.905 65.143 63.200 0.063 0.000 1.031 30 S HN 1.156 nan 8.310 nan 0.000 0.485 31 G N 1.183 109.984 108.800 0.001 0.000 2.574 31 G HA2 0.757 4.723 3.960 0.011 0.000 0.299 31 G HA3 0.757 4.723 3.960 0.011 0.000 0.299 31 G C -1.579 173.165 174.900 -0.260 0.000 1.298 31 G CA -0.839 44.097 45.100 -0.273 0.000 0.952 31 G HN 0.702 nan 8.290 nan 0.000 0.477 32 E N -0.478 119.496 120.200 -0.376 0.000 2.412 32 E HA 0.785 5.141 4.350 0.011 0.000 0.279 32 E C -0.149 176.267 176.600 -0.306 0.000 0.984 32 E CA -0.769 55.476 56.400 -0.258 0.000 0.788 32 E CB 2.047 31.643 29.700 -0.173 0.000 1.277 32 E HN 1.365 nan 8.360 nan 0.000 0.455 33 G N 0.952 109.612 108.800 -0.233 0.000 2.512 33 G HA2 0.364 4.330 3.960 0.011 0.000 0.181 33 G HA3 0.364 4.330 3.960 0.011 0.000 0.181 33 G C -1.672 173.103 174.900 -0.208 0.000 1.173 33 G CA -0.114 44.846 45.100 -0.234 0.000 0.988 33 G HN 0.872 nan 8.290 nan 0.000 0.485 34 E N -1.285 118.764 120.200 -0.252 0.000 2.407 34 E HA 0.598 4.954 4.350 0.011 0.000 0.279 34 E C -0.634 175.710 176.600 -0.426 0.000 1.012 34 E CA -0.846 55.394 56.400 -0.268 0.000 0.800 34 E CB 1.789 31.384 29.700 -0.175 0.000 1.276 34 E HN 1.314 nan 8.360 nan 0.000 0.452 35 G N 0.557 109.004 108.800 -0.588 0.000 2.591 35 G HA2 0.479 4.445 3.960 0.011 0.000 0.306 35 G HA3 0.479 4.445 3.960 0.011 0.000 0.306 35 G C -1.613 173.152 174.900 -0.225 0.000 1.334 35 G CA -0.467 44.073 45.100 -0.934 0.000 0.981 35 G HN 0.437 nan 8.290 nan 0.000 0.491 36 D N 1.403 121.816 120.400 0.022 0.000 2.375 36 D HA 0.437 5.084 4.640 0.011 0.000 0.259 36 D C 1.097 177.627 176.300 0.384 0.000 1.235 36 D CA -0.163 53.985 54.000 0.248 0.000 0.924 36 D CB 1.441 42.326 40.800 0.141 0.000 1.143 36 D HN 0.363 nan 8.370 nan 0.000 0.529 37 A N 2.394 125.520 122.820 0.511 0.000 2.019 37 A HA -0.110 4.217 4.320 0.011 0.000 0.219 37 A C 1.958 179.712 177.584 0.283 0.000 1.164 37 A CA 1.477 53.755 52.037 0.402 0.000 0.644 37 A CB -0.306 18.890 19.000 0.327 0.000 0.805 37 A HN 0.543 nan 8.150 nan 0.000 0.449 38 T N -1.361 113.364 114.554 0.285 0.000 2.803 38 T HA -0.172 4.184 4.350 0.011 0.000 0.269 38 T C 1.178 175.919 174.700 0.068 0.000 1.052 38 T CA 1.746 63.942 62.100 0.160 0.000 1.136 38 T CB -0.395 68.568 68.868 0.159 0.000 0.864 38 T HN 0.669 nan 8.240 nan 0.000 0.467 39 Y N 0.074 120.467 120.300 0.154 0.000 2.458 39 Y HA 0.387 4.944 4.550 0.010 0.000 0.256 39 Y C 1.764 177.808 175.900 0.239 0.000 1.159 39 Y CA -0.386 57.822 58.100 0.180 0.000 1.261 39 Y CB 0.173 38.753 38.460 0.199 0.000 1.119 39 Y HN 0.262 nan 8.280 nan 0.000 0.524 40 G N 1.682 110.670 108.800 0.314 0.000 2.321 40 G HA2 -0.362 3.605 3.960 0.011 0.000 0.287 40 G HA3 -0.362 3.605 3.960 0.011 0.000 0.287 40 G C 0.131 175.177 174.900 0.244 0.000 1.018 40 G CA 0.631 45.892 45.100 0.268 0.000 0.855 40 G HN 0.377 nan 8.290 nan 0.000 0.507 41 K N -0.665 119.832 120.400 0.162 0.000 2.270 41 K HA 0.762 5.089 4.320 0.011 0.000 0.255 41 K C -0.895 175.575 176.600 -0.216 0.000 0.936 41 K CA -1.217 54.972 56.287 -0.164 0.000 0.809 41 K CB 1.198 33.612 32.500 -0.143 0.000 1.131 41 K HN 0.255 nan 8.250 nan 0.000 0.427 42 L N 2.711 123.740 121.223 -0.323 0.000 2.408 42 L HA 0.562 4.908 4.340 0.011 0.000 0.268 42 L C -1.417 175.272 176.870 -0.302 0.000 0.986 42 L CA 0.060 54.711 54.840 -0.314 0.000 0.820 42 L CB 2.188 44.130 42.059 -0.195 0.000 1.303 42 L HN 0.767 nan 8.230 nan 0.000 0.411 43 T N 3.287 117.672 114.554 -0.283 0.000 2.879 43 T HA 0.787 5.144 4.350 0.011 0.000 0.290 43 T C -0.698 173.850 174.700 -0.252 0.000 0.993 43 T CA -0.580 61.376 62.100 -0.239 0.000 0.975 43 T CB 0.948 69.685 68.868 -0.218 0.000 0.981 43 T HN 0.561 nan 8.240 nan 0.000 0.439 44 L N 1.878 122.942 121.223 -0.265 0.000 2.409 44 L HA 0.675 5.022 4.340 0.011 0.000 0.262 44 L C -0.550 175.978 176.870 -0.570 0.000 0.992 44 L CA -1.027 53.538 54.840 -0.458 0.000 0.817 44 L CB 2.835 44.577 42.059 -0.529 0.000 1.350 44 L HN 0.654 nan 8.230 nan 0.000 0.411 45 K N 1.905 121.885 120.400 -0.699 0.000 2.345 45 K HA 0.684 5.011 4.320 0.011 0.000 0.255 45 K C -1.798 174.313 176.600 -0.815 0.000 0.934 45 K CA -0.418 55.517 56.287 -0.585 0.000 0.801 45 K CB 1.386 33.703 32.500 -0.306 0.000 1.137 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.054 123.862 119.950 -0.238 0.000 2.508 46 F HA 0.518 5.051 4.527 0.010 0.000 0.325 46 F C -0.085 175.638 175.800 -0.128 0.000 1.090 46 F CA -1.045 56.808 58.000 -0.245 0.000 0.945 46 F CB 1.404 40.169 39.000 -0.392 0.000 1.156 46 F HN 0.171 nan 8.300 nan 0.000 0.463 47 I N 1.936 122.631 120.570 0.209 0.000 2.498 47 I HA 0.170 4.346 4.170 0.011 0.000 0.290 47 I C -0.622 175.739 176.117 0.408 0.000 1.032 47 I CA -0.883 60.574 61.300 0.262 0.000 1.073 47 I CB 1.612 39.686 38.000 0.124 0.000 1.251 47 I HN 0.625 nan 8.210 nan 0.000 0.426 48 C N 6.098 125.705 119.300 0.512 0.000 2.442 48 C HA 0.269 4.736 4.460 0.011 0.000 0.362 48 C C 1.834 176.965 174.990 0.234 0.000 1.242 48 C CA -0.009 59.234 59.018 0.375 0.000 1.741 48 C CB -0.818 27.100 27.740 0.297 0.000 2.378 48 C HN 0.972 nan 8.230 nan 0.000 0.549 49 T N 0.840 115.510 114.554 0.193 0.000 3.113 49 T HA -0.054 4.302 4.350 0.011 0.000 0.256 49 T C 1.192 175.958 174.700 0.110 0.000 1.131 49 T CA 1.243 63.421 62.100 0.130 0.000 1.074 49 T CB -0.359 68.573 68.868 0.106 0.000 0.944 49 T HN 0.841 nan 8.240 nan 0.000 0.516 50 T N -2.249 112.381 114.554 0.127 0.000 3.069 50 T HA 0.624 4.981 4.350 0.011 0.000 0.252 50 T C 1.273 176.026 174.700 0.087 0.000 1.053 50 T CA 0.143 62.306 62.100 0.105 0.000 0.964 50 T CB 0.244 69.189 68.868 0.127 0.000 1.005 50 T HN 0.815 nan 8.240 nan 0.000 0.532 51 G N 1.646 110.499 108.800 0.089 0.000 2.253 51 G HA2 -0.011 3.956 3.960 0.011 0.000 0.190 51 G HA3 -0.011 3.956 3.960 0.011 0.000 0.190 51 G C -1.470 173.463 174.900 0.054 0.000 1.274 51 G CA -0.978 44.159 45.100 0.063 0.000 1.275 51 G HN 0.424 nan 8.290 nan 0.000 0.518 52 K N 0.382 120.785 120.400 0.005 0.000 2.249 52 K HA 0.513 4.839 4.320 0.011 0.000 0.280 52 K C -0.268 176.253 176.600 -0.133 0.000 1.033 52 K CA -0.564 55.696 56.287 -0.044 0.000 0.946 52 K CB 1.953 34.403 32.500 -0.083 0.000 1.005 52 K HN 0.395 nan 8.250 nan 0.000 0.469 53 L N 5.881 126.965 121.223 -0.231 0.000 2.410 53 L HA 0.082 4.428 4.340 0.011 0.000 0.273 53 L C -1.582 175.010 176.870 -0.465 0.000 1.152 53 L CA -1.080 53.446 54.840 -0.524 0.000 0.855 53 L CB 0.634 42.154 42.059 -0.898 0.000 1.129 53 L HN 0.542 nan 8.230 nan 0.000 0.463 54 P HA 0.024 nan 4.420 nan 0.000 0.249 54 P C -0.409 176.628 177.300 -0.438 0.000 1.229 54 P CA 0.409 63.258 63.100 -0.418 0.000 0.788 54 P CB 0.108 31.546 31.700 -0.438 0.000 1.072 55 V N -4.950 114.613 119.914 -0.585 0.000 3.074 55 V HA 0.718 4.844 4.120 0.011 0.000 0.314 55 V C -3.184 172.628 176.094 -0.469 0.000 1.117 55 V CA -3.372 58.557 62.300 -0.619 0.000 1.014 55 V CB 1.421 32.907 31.823 -0.562 0.000 1.057 55 V HN -0.346 nan 8.190 nan 0.000 0.438 56 P HA 0.227 nan 4.420 nan 0.000 0.271 56 P C -0.171 177.084 177.300 -0.075 0.000 1.216 56 P CA 0.159 63.185 63.100 -0.123 0.000 0.771 56 P CB 0.424 32.061 31.700 -0.105 0.000 0.864 57 W N 4.230 125.596 121.300 0.111 0.000 2.325 57 W HA -0.147 4.519 4.660 0.010 0.000 0.299 57 W C -0.714 175.885 176.519 0.133 0.000 1.215 57 W CA 1.531 58.970 57.345 0.158 0.000 1.244 57 W CB -2.469 27.171 29.460 0.300 0.000 1.140 57 W HN 0.553 nan 8.180 nan 0.000 0.523 58 P HA -0.165 nan 4.420 nan 0.000 0.220 58 P C 1.615 179.117 177.300 0.337 0.000 1.148 58 P CA 2.587 65.898 63.100 0.351 0.000 0.803 58 P CB -0.459 31.419 31.700 0.296 0.000 0.782 59 T N -3.859 110.762 114.554 0.113 0.000 3.072 59 T HA -0.008 4.349 4.350 0.011 0.000 0.266 59 T C 1.363 176.278 174.700 0.357 0.000 1.127 59 T CA 0.824 63.054 62.100 0.218 0.000 1.107 59 T CB -0.884 68.016 68.868 0.053 0.000 0.910 59 T HN 0.082 nan 8.240 nan 0.000 0.513 60 L N 0.119 121.422 121.223 0.133 0.000 2.693 60 L HA 0.298 4.644 4.340 0.011 0.000 0.235 60 L C 2.334 179.049 176.870 -0.258 0.000 1.127 60 L CA -0.167 54.549 54.840 -0.208 0.000 0.914 60 L CB 0.092 41.779 42.059 -0.621 0.000 1.193 60 L HN 0.091 nan 8.230 nan 0.000 0.502 61 V N 0.651 120.607 119.914 0.070 0.000 2.287 61 V HA -0.319 3.808 4.120 0.011 0.000 0.248 61 V C 2.764 178.887 176.094 0.048 0.000 1.053 61 V CA 2.788 65.107 62.300 0.030 0.000 1.027 61 V CB -0.847 30.856 31.823 -0.201 0.000 0.646 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.461 111.189 114.554 0.159 0.000 2.915 62 T HA -0.177 4.180 4.350 0.011 0.000 0.269 62 T C 1.750 176.564 174.700 0.190 0.000 1.071 62 T CA 1.813 64.041 62.100 0.214 0.000 1.132 62 T CB -0.567 68.540 68.868 0.398 0.000 0.878 62 T HN 0.457 nan 8.240 nan 0.000 0.479 63 T N 1.451 116.056 114.554 0.084 0.000 2.737 63 T HA 0.183 4.539 4.350 0.011 0.000 0.265 63 T C 0.524 175.265 174.700 0.069 0.000 1.038 63 T CA 0.521 62.629 62.100 0.013 0.000 1.144 63 T CB -0.403 68.365 68.868 -0.167 0.000 0.866 63 T HN 0.276 nan 8.240 nan 0.000 0.434 69 Q N 0.362 120.124 119.800 -0.063 0.000 2.515 69 Q HA -0.053 4.294 4.340 0.011 0.000 0.212 69 Q C 2.076 177.746 176.000 -0.551 0.000 0.970 69 Q CA 1.573 57.096 55.803 -0.466 0.000 0.941 69 Q CB 0.009 28.117 28.738 -1.050 0.000 0.998 69 Q HN 1.123 nan 8.270 nan 0.000 0.518 70 C N -1.364 117.794 119.300 -0.237 0.000 2.430 70 C HA -0.033 4.433 4.460 0.011 0.000 0.288 70 C C 1.603 176.203 174.990 -0.650 0.000 1.448 70 C CA -0.219 58.580 59.018 -0.365 0.000 1.784 70 C CB -1.424 26.105 27.740 -0.352 0.000 1.776 70 C HN 0.265 nan 8.230 nan 0.000 0.547 71 F N 1.924 121.822 119.950 -0.087 0.000 2.797 71 F HA 0.441 4.975 4.527 0.011 0.000 0.302 71 F C 1.807 177.608 175.800 0.003 0.000 1.130 71 F CA 0.052 58.050 58.000 -0.002 0.000 1.387 71 F CB -0.723 38.318 39.000 0.068 0.000 1.107 71 F HN 0.205 nan 8.300 nan 0.000 0.577 72 A N 1.109 123.975 122.820 0.077 0.000 2.483 72 A HA 0.149 4.476 4.320 0.011 0.000 0.238 72 A C 0.746 178.418 177.584 0.146 0.000 1.070 72 A CA -0.360 51.730 52.037 0.088 0.000 0.770 72 A CB 0.073 19.105 19.000 0.055 0.000 1.008 72 A HN 0.375 nan 8.150 nan 0.000 0.497 73 R N 1.652 122.206 120.500 0.091 0.000 2.210 73 R HA 0.310 4.656 4.340 0.011 0.000 0.338 73 R C -1.634 174.664 176.300 -0.002 0.000 1.062 73 R CA -0.119 56.033 56.100 0.086 0.000 0.902 73 R CB 0.081 30.419 30.300 0.063 0.000 1.050 73 R HN 0.667 nan 8.270 nan 0.000 0.461 74 Y N 6.240 126.522 120.300 -0.030 0.000 2.350 74 Y HA 0.281 4.838 4.550 0.011 0.000 0.340 74 Y C -1.742 174.108 175.900 -0.083 0.000 1.006 74 Y CA -2.323 55.735 58.100 -0.071 0.000 1.166 74 Y CB 1.156 39.571 38.460 -0.076 0.000 1.168 74 Y HN 0.589 nan 8.280 nan 0.000 0.502 75 P HA -0.052 nan 4.420 nan 0.000 0.268 75 P C 0.368 177.651 177.300 -0.028 0.000 1.208 75 P CA 0.169 63.248 63.100 -0.035 0.000 0.777 75 P CB 0.894 32.552 31.700 -0.069 0.000 0.875 76 D N 0.643 121.069 120.400 0.042 0.000 2.149 76 D HA -0.220 4.427 4.640 0.011 0.000 0.194 76 D C 1.554 177.881 176.300 0.045 0.000 1.001 76 D CA 1.582 55.611 54.000 0.047 0.000 0.849 76 D CB -0.591 40.249 40.800 0.066 0.000 0.939 76 D HN 0.639 nan 8.370 nan 0.000 0.449 77 H N -0.705 118.381 119.070 0.025 0.000 2.559 77 H HA 0.088 4.650 4.556 0.011 0.000 0.273 77 H C 1.266 176.639 175.328 0.075 0.000 1.000 77 H CA 0.475 56.542 56.048 0.032 0.000 1.195 77 H CB -0.268 29.505 29.762 0.018 0.000 1.368 77 H HN 0.208 nan 8.280 nan 0.000 0.592 78 M N 0.190 119.594 119.600 -0.328 0.000 2.347 78 M HA 0.151 4.638 4.480 0.011 0.000 0.302 78 M C 1.441 177.767 176.300 0.043 0.000 1.051 78 M CA -0.100 55.148 55.300 -0.086 0.000 0.988 78 M CB 0.703 33.170 32.600 -0.221 0.000 1.475 78 M HN 0.008 nan 8.290 nan 0.000 0.530 79 K N 1.220 121.598 120.400 -0.036 0.000 2.209 79 K HA -0.148 4.179 4.320 0.011 0.000 0.204 79 K C 1.982 178.455 176.600 -0.213 0.000 1.048 79 K CA 1.037 57.269 56.287 -0.092 0.000 0.940 79 K CB 0.004 32.470 32.500 -0.056 0.000 0.729 79 K HN 0.420 nan 8.250 nan 0.000 0.451 80 Q N 0.223 119.859 119.800 -0.273 0.000 2.515 80 Q HA -0.141 4.206 4.340 0.011 0.000 0.212 80 Q C 0.321 176.004 176.000 -0.530 0.000 0.970 80 Q CA 1.319 56.888 55.803 -0.390 0.000 0.941 80 Q CB 0.020 28.516 28.738 -0.403 0.000 0.998 80 Q HN 0.508 nan 8.270 nan 0.000 0.518 81 H N 0.119 119.077 119.070 -0.186 0.000 2.592 81 H HA 0.197 4.759 4.556 0.010 0.000 0.279 81 H C -0.521 174.611 175.328 -0.328 0.000 1.089 81 H CA -0.228 55.705 56.048 -0.192 0.000 1.150 81 H CB 0.670 30.284 29.762 -0.247 0.000 1.575 81 H HN 0.225 nan 8.280 nan 0.000 0.547 82 D N 0.979 121.059 120.400 -0.533 0.000 2.494 82 D HA -0.048 4.598 4.640 0.011 0.000 0.217 82 D C 1.057 177.160 176.300 -0.328 0.000 1.153 82 D CA -0.551 52.950 54.000 -0.831 0.000 0.954 82 D CB -0.306 39.813 40.800 -1.135 0.000 1.034 82 D HN 0.085 nan 8.370 nan 0.000 0.518 83 F N 3.427 123.148 119.950 -0.381 0.000 2.126 83 F HA -0.206 4.326 4.527 0.008 0.000 0.299 83 F C 1.137 176.730 175.800 -0.345 0.000 1.096 83 F CA 1.529 59.287 58.000 -0.404 0.000 1.255 83 F CB -0.164 38.489 39.000 -0.579 0.000 0.997 83 F HN 0.237 nan 8.300 nan 0.000 0.479 84 F N 1.024 120.926 119.950 -0.079 0.000 2.102 84 F HA -0.127 4.407 4.527 0.011 0.000 0.298 84 F C 2.362 178.102 175.800 -0.101 0.000 1.105 84 F CA 1.749 59.697 58.000 -0.086 0.000 1.239 84 F CB -0.975 38.038 39.000 0.022 0.000 0.991 84 F HN -0.156 nan 8.300 nan 0.000 0.474 85 K N 0.169 120.536 120.400 -0.055 0.000 2.217 85 K HA -0.091 4.236 4.320 0.011 0.000 0.202 85 K C 2.209 178.796 176.600 -0.021 0.000 1.051 85 K CA 1.359 57.583 56.287 -0.106 0.000 0.952 85 K CB -0.381 31.951 32.500 -0.281 0.000 0.736 85 K HN 0.309 nan 8.250 nan 0.000 0.453 86 S N 0.812 116.414 115.700 -0.162 0.000 2.447 86 S HA -0.050 4.426 4.470 0.011 0.000 0.233 86 S C 2.084 176.587 174.600 -0.162 0.000 1.006 86 S CA 0.822 58.925 58.200 -0.163 0.000 0.957 86 S CB -0.069 62.997 63.200 -0.224 0.000 0.773 86 S HN 0.260 nan 8.310 nan 0.000 0.507 87 A N 1.106 123.791 122.820 -0.225 0.000 2.167 87 A HA 0.381 4.708 4.320 0.011 0.000 0.214 87 A C 1.045 178.650 177.584 0.035 0.000 1.151 87 A CA 0.229 52.179 52.037 -0.144 0.000 0.735 87 A CB -0.354 18.534 19.000 -0.188 0.000 0.802 87 A HN 0.485 nan 8.150 nan 0.000 0.467 88 M N 0.036 119.708 119.600 0.121 0.000 2.255 88 M HA 0.214 4.701 4.480 0.011 0.000 0.336 88 M C -1.545 174.824 176.300 0.115 0.000 1.135 88 M CA -2.356 53.077 55.300 0.222 0.000 1.145 88 M CB 0.061 32.949 32.600 0.481 0.000 1.473 88 M HN -0.006 nan 8.290 nan 0.000 0.462 89 P HA 0.021 nan 4.420 nan 0.000 0.240 89 P C 0.553 177.953 177.300 0.166 0.000 1.190 89 P CA 0.911 64.126 63.100 0.191 0.000 0.781 89 P CB 0.235 31.960 31.700 0.042 0.000 0.931 90 E N 0.256 120.510 120.200 0.090 0.000 2.153 90 E HA 0.099 4.455 4.350 0.011 0.000 0.194 90 E C 1.176 177.808 176.600 0.052 0.000 0.988 90 E CA 0.782 57.220 56.400 0.064 0.000 0.811 90 E CB -0.328 29.399 29.700 0.046 0.000 0.746 90 E HN 0.294 nan 8.360 nan 0.000 0.466 91 G N 0.254 109.088 108.800 0.057 0.000 2.582 91 G HA2 -0.182 3.785 3.960 0.011 0.000 0.222 91 G HA3 -0.182 3.785 3.960 0.011 0.000 0.222 91 G C -1.107 173.838 174.900 0.075 0.000 1.311 91 G CA -0.405 44.683 45.100 -0.019 0.000 0.915 91 G HN 0.234 nan 8.290 nan 0.000 0.528 92 Y N -3.055 117.314 120.300 0.115 0.000 2.588 92 Y HA 0.762 5.317 4.550 0.009 0.000 0.343 92 Y C -0.143 175.855 175.900 0.164 0.000 1.065 92 Y CA -1.597 56.603 58.100 0.166 0.000 1.038 92 Y CB 1.115 39.748 38.460 0.288 0.000 1.297 92 Y HN 0.738 nan 8.280 nan 0.000 0.467 93 V N 2.632 122.775 119.914 0.382 0.000 2.439 93 V HA 0.347 4.474 4.120 0.011 0.000 0.282 93 V C -0.437 175.885 176.094 0.379 0.000 1.039 93 V CA -0.508 61.964 62.300 0.285 0.000 0.913 93 V CB 1.204 33.136 31.823 0.182 0.000 0.983 93 V HN 0.841 nan 8.190 nan 0.000 0.460 94 Q N 3.706 123.716 119.800 0.350 0.000 2.341 94 Q HA 0.486 4.833 4.340 0.011 0.000 0.268 94 Q C -0.845 175.273 176.000 0.198 0.000 1.013 94 Q CA -0.448 55.546 55.803 0.319 0.000 0.798 94 Q CB 1.468 30.460 28.738 0.424 0.000 1.253 94 Q HN 0.808 nan 8.270 nan 0.000 0.457 95 E N 3.099 123.387 120.200 0.147 0.000 2.212 95 E HA 0.548 4.905 4.350 0.011 0.000 0.268 95 E C -1.012 175.638 176.600 0.084 0.000 0.902 95 E CA -0.788 55.670 56.400 0.098 0.000 0.779 95 E CB 1.932 31.674 29.700 0.069 0.000 1.172 95 E HN 0.439 nan 8.360 nan 0.000 0.409 96 R N 0.984 121.515 120.500 0.053 0.000 2.771 96 R HA 0.522 4.868 4.340 0.011 0.000 0.274 96 R C -1.057 175.208 176.300 -0.058 0.000 0.987 96 R CA -0.845 55.261 56.100 0.011 0.000 0.908 96 R CB 2.398 32.704 30.300 0.011 0.000 1.213 96 R HN 0.393 nan 8.270 nan 0.000 0.468 97 T N 2.542 117.022 114.554 -0.124 0.000 2.792 97 T HA 0.527 4.884 4.350 0.011 0.000 0.280 97 T C -0.165 174.291 174.700 -0.407 0.000 0.990 97 T CA -0.484 61.435 62.100 -0.301 0.000 0.960 97 T CB 0.948 69.569 68.868 -0.412 0.000 0.939 97 T HN 0.318 nan 8.240 nan 0.000 0.439 98 I N 3.566 123.829 120.570 -0.511 0.000 2.411 98 I HA 0.392 4.569 4.170 0.011 0.000 0.284 98 I C -1.027 174.726 176.117 -0.607 0.000 1.012 98 I CA -0.739 60.160 61.300 -0.669 0.000 1.119 98 I CB 1.101 38.624 38.000 -0.794 0.000 1.261 98 I HN 0.494 nan 8.210 nan 0.000 0.448 99 F N 6.077 125.840 119.950 -0.312 0.000 2.371 99 F HA 0.397 4.931 4.527 0.011 0.000 0.363 99 F C -0.031 175.578 175.800 -0.320 0.000 1.122 99 F CA -0.573 57.300 58.000 -0.212 0.000 1.129 99 F CB 0.437 39.394 39.000 -0.073 0.000 1.173 99 F HN 0.208 nan 8.300 nan 0.000 0.489 100 F N 3.106 123.082 119.950 0.043 0.000 2.444 100 F HA 0.207 4.740 4.527 0.010 0.000 0.360 100 F C 0.852 176.665 175.800 0.022 0.000 1.106 100 F CA -0.668 57.349 58.000 0.028 0.000 1.170 100 F CB 0.556 39.579 39.000 0.037 0.000 1.113 100 F HN 0.336 nan 8.300 nan 0.000 0.521 101 K N 2.775 123.265 120.400 0.149 0.000 2.484 101 K HA -0.100 4.227 4.320 0.011 0.000 0.280 101 K C 0.482 177.129 176.600 0.078 0.000 1.013 101 K CA 0.458 56.792 56.287 0.079 0.000 1.029 101 K CB 0.148 32.681 32.500 0.056 0.000 0.902 101 K HN 0.759 nan 8.250 nan 0.000 0.481 102 D N 1.463 121.878 120.400 0.026 0.000 2.911 102 D HA -0.213 4.434 4.640 0.011 0.000 0.227 102 D C -0.816 175.490 176.300 0.011 0.000 1.164 102 D CA 1.677 55.683 54.000 0.010 0.000 0.782 102 D CB -0.516 40.294 40.800 0.016 0.000 1.094 102 D HN 0.736 nan 8.370 nan 0.000 0.425 103 D N -2.767 117.636 120.400 0.005 0.000 3.236 103 D HA 0.585 5.231 4.640 0.011 0.000 0.325 103 D C 0.721 176.871 176.300 -0.249 0.000 1.352 103 D CA 0.233 54.199 54.000 -0.058 0.000 0.979 103 D CB 0.288 41.120 40.800 0.053 0.000 1.410 103 D HN 0.071 nan 8.370 nan 0.000 0.588 104 G N -0.731 107.592 108.800 -0.794 0.000 2.535 104 G HA2 0.482 4.448 3.960 0.011 0.000 0.282 104 G HA3 0.482 4.448 3.960 0.011 0.000 0.282 104 G C -0.448 173.971 174.900 -0.803 0.000 1.350 104 G CA -0.244 44.029 45.100 -1.379 0.000 1.039 104 G HN 0.644 nan 8.290 nan 0.000 0.509 105 N N -2.712 115.681 118.700 -0.512 0.000 2.229 105 N HA 0.481 5.228 4.740 0.011 0.000 0.298 105 N C -1.776 173.951 175.510 0.362 0.000 1.114 105 N CA -0.831 52.234 53.050 0.025 0.000 0.776 105 N CB 1.647 40.122 38.487 -0.020 0.000 1.501 105 N HN 0.320 nan 8.380 nan 0.000 0.474 106 Y N 0.140 120.604 120.300 0.273 0.000 2.361 106 Y HA 0.500 5.057 4.550 0.011 0.000 0.332 106 Y C 0.051 175.930 175.900 -0.034 0.000 1.101 106 Y CA -1.048 57.159 58.100 0.179 0.000 1.137 106 Y CB 1.561 40.138 38.460 0.195 0.000 1.207 106 Y HN 0.413 nan 8.280 nan 0.000 0.463 107 K N 1.851 122.338 120.400 0.146 0.000 2.376 107 K HA 0.574 4.900 4.320 0.011 0.000 0.257 107 K C -0.702 175.914 176.600 0.026 0.000 0.939 107 K CA -0.697 55.608 56.287 0.029 0.000 0.809 107 K CB 1.885 34.386 32.500 0.002 0.000 1.121 107 K HN 0.764 nan 8.250 nan 0.000 0.425 108 T N -0.082 114.482 114.554 0.018 0.000 2.893 108 T HA 0.526 4.882 4.350 0.011 0.000 0.291 108 T C -0.690 174.031 174.700 0.036 0.000 1.028 108 T CA -1.025 61.086 62.100 0.017 0.000 0.995 108 T CB 1.998 70.882 68.868 0.027 0.000 1.051 108 T HN 0.576 nan 8.240 nan 0.000 0.470 109 R N 1.194 121.716 120.500 0.037 0.000 2.532 109 R HA 0.727 5.074 4.340 0.011 0.000 0.297 109 R C -1.565 174.776 176.300 0.069 0.000 0.984 109 R CA -0.636 55.499 56.100 0.058 0.000 0.884 109 R CB 1.593 31.919 30.300 0.043 0.000 1.182 109 R HN 1.022 nan 8.270 nan 0.000 0.442 110 A N 3.592 126.474 122.820 0.103 0.000 2.435 110 A HA 0.498 4.825 4.320 0.011 0.000 0.304 110 A C -1.263 176.384 177.584 0.106 0.000 1.064 110 A CA -0.756 51.345 52.037 0.107 0.000 0.727 110 A CB 1.772 20.856 19.000 0.140 0.000 1.284 110 A HN 0.774 nan 8.150 nan 0.000 0.415 111 E N 0.820 121.059 120.200 0.064 0.000 2.145 111 E HA 0.507 4.864 4.350 0.011 0.000 0.270 111 E C -1.333 175.238 176.600 -0.048 0.000 0.906 111 E CA -0.626 55.787 56.400 0.021 0.000 0.761 111 E CB 2.150 31.861 29.700 0.019 0.000 1.116 111 E HN 0.355 nan 8.360 nan 0.000 0.408 112 V N 4.546 124.344 119.914 -0.194 0.000 2.378 112 V HA 0.436 4.562 4.120 0.011 0.000 0.288 112 V C -0.235 175.634 176.094 -0.376 0.000 1.016 112 V CA -0.583 61.516 62.300 -0.334 0.000 0.840 112 V CB 0.899 32.372 31.823 -0.583 0.000 0.994 112 V HN 0.687 nan 8.190 nan 0.000 0.431 113 K N 3.233 123.487 120.400 -0.242 0.000 2.607 113 K HA 0.598 4.925 4.320 0.011 0.000 0.287 113 K C -1.618 174.868 176.600 -0.190 0.000 0.996 113 K CA -0.936 55.259 56.287 -0.153 0.000 0.876 113 K CB 1.418 33.886 32.500 -0.054 0.000 1.496 113 K HN 0.189 nan 8.250 nan 0.000 0.415 114 F N 1.620 121.548 119.950 -0.037 0.000 2.427 114 F HA 0.222 4.754 4.527 0.009 0.000 0.352 114 F C 0.166 175.950 175.800 -0.027 0.000 1.100 114 F CA 0.112 58.088 58.000 -0.040 0.000 1.191 114 F CB 1.325 40.283 39.000 -0.070 0.000 1.128 114 F HN 0.407 nan 8.300 nan 0.000 0.533 115 E N 2.894 123.178 120.200 0.141 0.000 2.173 115 E HA 0.419 4.776 4.350 0.011 0.000 0.249 115 E C 0.684 177.355 176.600 0.117 0.000 0.923 115 E CA -0.198 56.260 56.400 0.097 0.000 0.754 115 E CB 0.918 30.645 29.700 0.046 0.000 1.177 115 E HN 0.884 nan 8.360 nan 0.000 0.430 116 G N 4.192 113.056 108.800 0.107 0.000 2.556 116 G HA2 -0.405 3.561 3.960 0.011 0.000 0.283 116 G HA3 -0.405 3.561 3.960 0.011 0.000 0.283 116 G C 0.653 175.619 174.900 0.110 0.000 1.177 116 G CA 0.413 45.554 45.100 0.068 0.000 0.978 116 G HN 0.685 nan 8.290 nan 0.000 0.554 117 D N 0.464 120.914 120.400 0.084 0.000 2.363 117 D HA 0.189 4.835 4.640 0.011 0.000 0.226 117 D C 1.066 177.501 176.300 0.226 0.000 1.020 117 D CA 1.506 55.566 54.000 0.101 0.000 0.892 117 D CB -0.269 40.554 40.800 0.038 0.000 0.900 117 D HN 0.486 nan 8.370 nan 0.000 0.531 118 T N 1.659 116.342 114.554 0.216 0.000 2.797 118 T HA 0.286 4.642 4.350 0.011 0.000 0.279 118 T C -0.408 174.285 174.700 -0.013 0.000 0.991 118 T CA -0.857 61.309 62.100 0.111 0.000 0.979 118 T CB 1.839 70.736 68.868 0.047 0.000 0.943 118 T HN 0.042 nan 8.240 nan 0.000 0.444 119 L N 6.197 127.310 121.223 -0.183 0.000 2.281 119 L HA 0.585 4.931 4.340 0.011 0.000 0.285 119 L C -0.234 176.545 176.870 -0.152 0.000 1.074 119 L CA -0.334 54.230 54.840 -0.459 0.000 0.817 119 L CB 0.313 42.153 42.059 -0.366 0.000 1.168 119 L HN 0.542 nan 8.230 nan 0.000 0.434 120 V N 3.454 123.279 119.914 -0.149 0.000 2.581 120 V HA 0.618 4.745 4.120 0.011 0.000 0.303 120 V C -0.516 175.560 176.094 -0.030 0.000 1.041 120 V CA -0.863 61.408 62.300 -0.049 0.000 0.907 120 V CB 1.850 33.655 31.823 -0.030 0.000 0.994 120 V HN 0.885 nan 8.190 nan 0.000 0.442 121 N N 3.545 122.267 118.700 0.036 0.000 2.524 121 N HA 0.475 5.222 4.740 0.011 0.000 0.261 121 N C -0.821 174.747 175.510 0.097 0.000 0.998 121 N CA -0.493 52.602 53.050 0.075 0.000 0.915 121 N CB 1.357 39.933 38.487 0.148 0.000 1.187 121 N HN 0.841 nan 8.380 nan 0.000 0.507 122 R N 3.251 123.794 120.500 0.071 0.000 2.387 122 R HA 0.593 4.940 4.340 0.011 0.000 0.314 122 R C -0.511 175.835 176.300 0.077 0.000 0.958 122 R CA -0.575 55.568 56.100 0.072 0.000 0.846 122 R CB 1.354 31.680 30.300 0.044 0.000 1.147 122 R HN 0.483 nan 8.270 nan 0.000 0.447 123 I N 1.411 122.031 120.570 0.084 0.000 2.647 123 I HA 0.290 4.466 4.170 0.011 0.000 0.295 123 I C -0.377 175.751 176.117 0.020 0.000 1.078 123 I CA -0.689 60.651 61.300 0.068 0.000 1.048 123 I CB 2.520 40.581 38.000 0.102 0.000 1.239 123 I HN 0.420 nan 8.210 nan 0.000 0.421 124 E N 5.697 125.895 120.200 -0.003 0.000 2.171 124 E HA 0.643 4.999 4.350 0.011 0.000 0.271 124 E C -1.308 175.251 176.600 -0.067 0.000 0.916 124 E CA -0.743 55.629 56.400 -0.047 0.000 0.774 124 E CB 2.973 32.654 29.700 -0.031 0.000 1.128 124 E HN 0.388 nan 8.360 nan 0.000 0.403 125 L N 2.998 124.141 121.223 -0.133 0.000 2.385 125 L HA 0.516 4.862 4.340 0.011 0.000 0.273 125 L C -1.334 175.447 176.870 -0.149 0.000 0.990 125 L CA -0.614 54.133 54.840 -0.156 0.000 0.821 125 L CB 1.224 43.130 42.059 -0.254 0.000 1.279 125 L HN 0.380 nan 8.230 nan 0.000 0.412 126 K N 3.634 123.998 120.400 -0.060 0.000 2.376 126 K HA 0.724 5.051 4.320 0.011 0.000 0.257 126 K C -0.755 175.921 176.600 0.127 0.000 0.939 126 K CA -0.547 55.744 56.287 0.005 0.000 0.809 126 K CB 1.851 34.363 32.500 0.020 0.000 1.121 126 K HN 0.766 nan 8.250 nan 0.000 0.425 127 G N 4.229 113.156 108.800 0.212 0.000 2.452 127 G HA2 0.689 4.655 3.960 0.011 0.000 0.324 127 G HA3 0.689 4.655 3.960 0.011 0.000 0.324 127 G C -0.867 174.303 174.900 0.449 0.000 1.214 127 G CA -0.871 44.550 45.100 0.536 0.000 0.947 127 G HN 0.728 nan 8.290 nan 0.000 0.478 128 I N -1.778 119.042 120.570 0.417 0.000 2.894 128 I HA 0.650 4.827 4.170 0.011 0.000 0.302 128 I C -0.692 175.426 176.117 0.003 0.000 1.188 128 I CA -0.996 60.425 61.300 0.201 0.000 1.014 128 I CB 2.756 40.816 38.000 0.101 0.000 1.242 128 I HN 0.471 nan 8.210 nan 0.000 0.430 129 D N 1.549 121.959 120.400 0.016 0.000 3.041 129 D HA -0.196 4.450 4.640 0.011 0.000 0.220 129 D C -0.562 175.616 176.300 -0.202 0.000 1.157 129 D CA 1.140 55.089 54.000 -0.086 0.000 0.876 129 D CB -1.403 39.331 40.800 -0.111 0.000 1.107 129 D HN 0.459 nan 8.370 nan 0.000 0.422 130 F N 0.928 120.897 119.950 0.032 0.000 2.418 130 F HA 0.208 4.741 4.527 0.010 0.000 0.341 130 F C 1.674 177.472 175.800 -0.004 0.000 1.120 130 F CA 0.044 58.041 58.000 -0.005 0.000 1.232 130 F CB 0.630 39.611 39.000 -0.032 0.000 1.175 130 F HN -0.394 nan 8.300 nan 0.000 0.569 131 K N 2.560 123.053 120.400 0.156 0.000 2.276 131 K HA 0.069 4.395 4.320 0.011 0.000 0.283 131 K C 0.849 177.502 176.600 0.088 0.000 1.044 131 K CA -0.459 55.880 56.287 0.087 0.000 0.944 131 K CB 0.925 33.454 32.500 0.049 0.000 1.012 131 K HN 0.565 nan 8.250 nan 0.000 0.472 132 E N 1.801 122.043 120.200 0.070 0.000 2.204 132 E HA -0.181 4.175 4.350 0.011 0.000 0.195 132 E C 0.617 177.234 176.600 0.029 0.000 0.990 132 E CA 1.294 57.728 56.400 0.057 0.000 0.821 132 E CB 0.158 29.894 29.700 0.060 0.000 0.750 132 E HN 0.654 nan 8.360 nan 0.000 0.477 133 D N -0.716 119.700 120.400 0.027 0.000 2.395 133 D HA 0.077 4.724 4.640 0.011 0.000 0.213 133 D C 0.970 177.277 176.300 0.012 0.000 1.110 133 D CA -0.068 53.942 54.000 0.017 0.000 0.835 133 D CB 0.062 40.873 40.800 0.019 0.000 0.965 133 D HN -0.081 nan 8.370 nan 0.000 0.505 134 G N 0.596 109.404 108.800 0.013 0.000 2.525 134 G HA2 0.026 3.993 3.960 0.011 0.000 0.287 134 G HA3 0.026 3.993 3.960 0.011 0.000 0.287 134 G C 0.874 175.760 174.900 -0.023 0.000 1.350 134 G CA -0.478 44.629 45.100 0.011 0.000 1.039 134 G HN -0.078 nan 8.290 nan 0.000 0.513 135 N N -0.905 117.781 118.700 -0.024 0.000 2.381 135 N HA -0.073 4.674 4.740 0.011 0.000 0.182 135 N C 1.950 177.366 175.510 -0.158 0.000 1.025 135 N CA 0.659 53.676 53.050 -0.054 0.000 0.888 135 N CB 0.006 38.485 38.487 -0.014 0.000 0.965 135 N HN 0.344 nan 8.380 nan 0.000 0.438 136 I N 0.504 120.940 120.570 -0.223 0.000 2.405 136 I HA -0.040 4.137 4.170 0.011 0.000 0.236 136 I C 2.139 177.941 176.117 -0.524 0.000 1.071 136 I CA 0.532 61.567 61.300 -0.441 0.000 1.398 136 I CB -0.441 37.179 38.000 -0.633 0.000 1.162 136 I HN -0.060 nan 8.210 nan 0.000 0.432 137 L N 0.333 121.340 121.223 -0.361 0.000 2.275 137 L HA -0.050 4.296 4.340 0.011 0.000 0.215 137 L C 2.232 178.970 176.870 -0.221 0.000 1.119 137 L CA 1.152 55.798 54.840 -0.324 0.000 0.790 137 L CB -0.969 41.011 42.059 -0.131 0.000 0.919 137 L HN 0.416 nan 8.230 nan 0.000 0.443 138 G N -2.491 106.224 108.800 -0.142 0.000 2.848 138 G HA2 -0.113 3.853 3.960 0.011 0.000 0.208 138 G HA3 -0.113 3.853 3.960 0.011 0.000 0.208 138 G C 0.388 175.309 174.900 0.036 0.000 1.152 138 G CA -0.230 44.853 45.100 -0.028 0.000 0.789 138 G HN 0.572 nan 8.290 nan 0.000 0.531 139 H N -0.420 118.591 119.070 -0.098 0.000 2.672 139 H HA -0.116 4.447 4.556 0.011 0.000 0.325 139 H C 0.695 176.000 175.328 -0.039 0.000 1.158 139 H CA 1.282 57.281 56.048 -0.082 0.000 1.134 139 H CB -1.145 28.567 29.762 -0.084 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.341 120.751 120.400 0.018 0.000 2.373 140 K HA 0.158 4.484 4.320 0.011 0.000 0.202 140 K C 0.284 176.909 176.600 0.041 0.000 1.025 140 K CA -0.250 56.056 56.287 0.033 0.000 1.115 140 K CB 0.826 33.336 32.500 0.018 0.000 0.858 140 K HN -0.052 nan 8.250 nan 0.000 0.525 141 L N 2.255 123.499 121.223 0.035 0.000 2.305 141 L HA 0.108 4.455 4.340 0.011 0.000 0.281 141 L C 0.521 177.460 176.870 0.116 0.000 1.085 141 L CA 0.132 55.006 54.840 0.057 0.000 0.813 141 L CB 0.658 42.718 42.059 0.001 0.000 1.157 141 L HN 0.041 nan 8.230 nan 0.000 0.436 142 E N 1.349 121.623 120.200 0.124 0.000 2.404 142 E HA -0.098 4.258 4.350 0.011 0.000 0.261 142 E C -0.929 175.806 176.600 0.225 0.000 1.074 142 E CA -0.092 56.404 56.400 0.158 0.000 0.917 142 E CB 0.491 30.266 29.700 0.126 0.000 0.965 142 E HN 0.383 nan 8.360 nan 0.000 0.433 143 Y N 4.279 124.646 120.300 0.111 0.000 2.636 143 Y HA 0.072 4.629 4.550 0.011 0.000 0.334 143 Y C -0.618 175.370 175.900 0.146 0.000 1.286 143 Y CA -0.203 57.978 58.100 0.135 0.000 1.688 143 Y CB -0.786 37.733 38.460 0.099 0.000 1.662 143 Y HN 0.494 nan 8.280 nan 0.000 0.465 144 N N 0.984 119.704 118.700 0.033 0.000 3.308 144 N HA 0.377 5.123 4.740 0.011 0.000 0.276 144 N C -2.355 173.268 175.510 0.188 0.000 1.533 144 N CA -1.010 52.075 53.050 0.059 0.000 0.878 144 N CB 1.280 39.822 38.487 0.091 0.000 1.566 144 N HN 0.126 nan 8.380 nan 0.000 0.546 145 Y N -1.008 119.312 120.300 0.033 0.000 2.558 145 Y HA 0.482 5.038 4.550 0.011 0.000 0.333 145 Y C -1.415 174.517 175.900 0.053 0.000 1.125 145 Y CA -0.726 57.423 58.100 0.081 0.000 1.039 145 Y CB 1.806 40.310 38.460 0.074 0.000 1.331 145 Y HN 0.635 nan 8.280 nan 0.000 0.456 146 N N 0.933 119.621 118.700 -0.020 0.000 2.483 146 N HA 0.427 5.173 4.740 0.011 0.000 0.285 146 N C -1.199 174.203 175.510 -0.180 0.000 1.210 146 N CA -0.637 52.336 53.050 -0.130 0.000 0.931 146 N CB 1.831 40.134 38.487 -0.307 0.000 1.220 146 N HN 0.440 nan 8.380 nan 0.000 0.542 147 S N -0.197 115.327 115.700 -0.293 0.000 2.562 147 S HA 0.365 4.841 4.470 0.011 0.000 0.275 147 S C -0.777 173.495 174.600 -0.546 0.000 1.281 147 S CA -0.343 57.716 58.200 -0.235 0.000 1.045 147 S CB 0.180 63.313 63.200 -0.112 0.000 0.962 147 S HN 0.429 nan 8.310 nan 0.000 0.503 148 H N 0.757 119.807 119.070 -0.034 0.000 2.928 148 H HA 0.465 5.028 4.556 0.011 0.000 0.371 148 H C -0.826 174.406 175.328 -0.159 0.000 1.186 148 H CA -0.943 55.053 56.048 -0.087 0.000 1.134 148 H CB 0.958 30.669 29.762 -0.085 0.000 1.824 148 H HN 0.370 nan 8.280 nan 0.000 0.554 149 N N 0.707 119.347 118.700 -0.100 0.000 2.419 149 N HA 0.273 5.019 4.740 0.011 0.000 0.277 149 N C -1.047 174.161 175.510 -0.503 0.000 1.006 149 N CA -0.486 52.347 53.050 -0.363 0.000 0.923 149 N CB 1.853 39.887 38.487 -0.755 0.000 1.140 149 N HN 0.217 nan 8.380 nan 0.000 0.488 150 V N 3.974 123.594 119.914 -0.490 0.000 2.318 150 V HA 0.242 4.368 4.120 0.011 0.000 0.271 150 V C -0.648 175.253 176.094 -0.322 0.000 1.030 150 V CA -0.601 61.427 62.300 -0.453 0.000 0.844 150 V CB -0.545 30.943 31.823 -0.558 0.000 1.015 150 V HN 0.470 nan 8.190 nan 0.000 0.460 151 Y N 5.192 125.541 120.300 0.083 0.000 2.336 151 Y HA 0.564 5.120 4.550 0.010 0.000 0.335 151 Y C 0.369 176.273 175.900 0.005 0.000 1.046 151 Y CA -0.408 57.721 58.100 0.047 0.000 1.198 151 Y CB 1.007 39.489 38.460 0.036 0.000 1.182 151 Y HN 0.443 nan 8.280 nan 0.000 0.502 152 I N 5.016 125.587 120.570 0.002 0.000 2.433 152 I HA 0.461 4.637 4.170 0.011 0.000 0.292 152 I C -0.514 175.565 176.117 -0.062 0.000 1.001 152 I CA -0.701 60.537 61.300 -0.103 0.000 1.119 152 I CB 1.785 39.578 38.000 -0.345 0.000 1.289 152 I HN 0.557 nan 8.210 nan 0.000 0.438 153 M N 4.787 124.372 119.600 -0.025 0.000 2.518 153 M HA 0.707 5.193 4.480 0.011 0.000 0.300 153 M C -1.076 175.204 176.300 -0.033 0.000 1.175 153 M CA -0.550 54.752 55.300 0.002 0.000 0.890 153 M CB 2.232 34.844 32.600 0.020 0.000 1.710 153 M HN 0.675 nan 8.290 nan 0.000 0.453 154 A N 2.053 124.871 122.820 -0.004 0.000 2.425 154 A HA 0.269 4.595 4.320 0.011 0.000 0.249 154 A C -0.660 176.906 177.584 -0.030 0.000 1.084 154 A CA -0.084 51.936 52.037 -0.029 0.000 0.781 154 A CB 0.131 19.145 19.000 0.022 0.000 1.019 154 A HN 0.771 nan 8.150 nan 0.000 0.490 155 D N 1.557 121.926 120.400 -0.053 0.000 2.485 155 D HA 0.240 4.886 4.640 0.011 0.000 0.229 155 D C 0.521 176.815 176.300 -0.010 0.000 1.101 155 D CA -0.213 53.770 54.000 -0.028 0.000 0.906 155 D CB 0.576 41.353 40.800 -0.038 0.000 1.019 155 D HN 0.519 nan 8.370 nan 0.000 0.516 156 K N 1.438 121.842 120.400 0.006 0.000 2.459 156 K HA 0.022 4.349 4.320 0.011 0.000 0.193 156 K C 1.390 178.000 176.600 0.018 0.000 1.030 156 K CA 0.339 56.636 56.287 0.017 0.000 1.026 156 K CB 0.639 33.153 32.500 0.023 0.000 0.809 156 K HN 0.350 nan 8.250 nan 0.000 0.504 157 Q N 0.120 119.928 119.800 0.013 0.000 2.354 157 Q HA 0.037 4.384 4.340 0.011 0.000 0.203 157 Q C 1.041 177.051 176.000 0.016 0.000 0.933 157 Q CA 0.808 56.619 55.803 0.014 0.000 0.901 157 Q CB 0.594 29.338 28.738 0.011 0.000 1.007 157 Q HN 0.075 nan 8.270 nan 0.000 0.495 158 K N 0.219 120.628 120.400 0.014 0.000 2.402 158 K HA 0.091 4.418 4.320 0.011 0.000 0.204 158 K C 0.037 176.653 176.600 0.028 0.000 1.056 158 K CA -0.338 55.960 56.287 0.018 0.000 1.069 158 K CB 0.462 32.968 32.500 0.009 0.000 0.888 158 K HN 0.035 nan 8.250 nan 0.000 0.546 159 N N 0.850 119.570 118.700 0.033 0.000 2.758 159 N HA -0.168 4.578 4.740 0.011 0.000 0.248 159 N C -0.279 175.283 175.510 0.086 0.000 1.076 159 N CA 1.124 54.212 53.050 0.063 0.000 0.696 159 N CB -0.913 37.619 38.487 0.076 0.000 0.979 159 N HN 0.471 nan 8.380 nan 0.000 0.550 160 G N -1.063 107.733 108.800 -0.007 0.000 2.815 160 G HA2 0.698 4.665 3.960 0.011 0.000 0.305 160 G HA3 0.698 4.665 3.960 0.011 0.000 0.305 160 G C -0.792 173.892 174.900 -0.359 0.000 1.277 160 G CA -0.327 44.670 45.100 -0.171 0.000 0.795 160 G HN 0.587 nan 8.290 nan 0.000 0.528 161 I N -2.409 117.804 120.570 -0.595 0.000 2.785 161 I HA 0.766 4.943 4.170 0.011 0.000 0.302 161 I C -0.973 174.989 176.117 -0.257 0.000 1.069 161 I CA -1.134 59.887 61.300 -0.464 0.000 1.045 161 I CB 2.551 40.139 38.000 -0.688 0.000 1.236 161 I HN 0.187 nan 8.210 nan 0.000 0.429 162 K N 3.658 123.978 120.400 -0.134 0.000 2.221 162 K HA 0.779 5.105 4.320 0.011 0.000 0.258 162 K C -1.417 175.186 176.600 0.006 0.000 0.944 162 K CA -0.819 55.446 56.287 -0.036 0.000 0.823 162 K CB 2.768 35.268 32.500 -0.000 0.000 1.113 162 K HN 0.482 nan 8.250 nan 0.000 0.431 163 V N 3.419 123.374 119.914 0.068 0.000 2.760 163 V HA 0.419 4.546 4.120 0.011 0.000 0.309 163 V C -0.840 175.357 176.094 0.170 0.000 1.077 163 V CA -1.038 61.351 62.300 0.148 0.000 0.910 163 V CB 1.952 33.899 31.823 0.207 0.000 1.008 163 V HN 0.978 nan 8.190 nan 0.000 0.424 164 N N 3.319 122.154 118.700 0.226 0.000 2.277 164 N HA 0.744 5.490 4.740 0.011 0.000 0.286 164 N C -1.409 174.285 175.510 0.307 0.000 1.140 164 N CA -0.435 52.650 53.050 0.059 0.000 0.799 164 N CB 3.355 41.807 38.487 -0.059 0.000 1.596 164 N HN 0.590 nan 8.380 nan 0.000 0.473 165 F N -2.045 117.857 119.950 -0.080 0.000 2.807 165 F HA 0.563 5.096 4.527 0.010 0.000 0.316 165 F C -1.465 174.249 175.800 -0.144 0.000 1.162 165 F CA -1.043 56.927 58.000 -0.049 0.000 0.910 165 F CB 1.444 40.391 39.000 -0.089 0.000 1.314 165 F HN 0.496 nan 8.300 nan 0.000 0.454 166 K N 2.300 122.726 120.400 0.044 0.000 2.450 166 K HA 0.561 4.888 4.320 0.011 0.000 0.257 166 K C -1.560 174.965 176.600 -0.124 0.000 0.953 166 K CA -0.614 55.624 56.287 -0.081 0.000 0.844 166 K CB 1.125 33.604 32.500 -0.035 0.000 1.103 166 K HN 0.654 nan 8.250 nan 0.000 0.429 167 I N 4.284 124.669 120.570 -0.308 0.000 2.395 167 I HA 0.250 4.426 4.170 0.011 0.000 0.289 167 I C 0.288 176.188 176.117 -0.362 0.000 1.023 167 I CA -0.408 60.506 61.300 -0.643 0.000 1.350 167 I CB 1.199 38.790 38.000 -0.681 0.000 1.409 167 I HN 0.559 nan 8.210 nan 0.000 0.507 168 R N 5.603 126.021 120.500 -0.137 0.000 2.246 168 R HA 0.352 4.699 4.340 0.011 0.000 0.332 168 R C -0.677 175.497 176.300 -0.211 0.000 0.974 168 R CA -0.629 55.419 56.100 -0.086 0.000 0.837 168 R CB 1.015 31.339 30.300 0.039 0.000 1.145 168 R HN 0.472 nan 8.270 nan 0.000 0.467 169 H N 2.248 121.312 119.070 -0.011 0.000 2.552 169 H HA 0.186 4.748 4.556 0.010 0.000 0.311 169 H C -0.138 175.194 175.328 0.007 0.000 1.071 169 H CA -0.722 55.309 56.048 -0.028 0.000 1.307 169 H CB 0.987 30.777 29.762 0.047 0.000 1.416 169 H HN 0.359 nan 8.280 nan 0.000 0.464 170 N N 3.009 121.774 118.700 0.109 0.000 2.492 170 N HA 0.143 4.890 4.740 0.011 0.000 0.260 170 N C 0.180 175.747 175.510 0.094 0.000 1.215 170 N CA 0.122 53.222 53.050 0.082 0.000 0.923 170 N CB 1.008 39.531 38.487 0.060 0.000 1.092 170 N HN 0.477 nan 8.380 nan 0.000 0.448 171 I N 0.509 121.124 120.570 0.075 0.000 2.530 171 I HA 0.148 4.325 4.170 0.011 0.000 0.297 171 I C 1.545 177.694 176.117 0.054 0.000 1.011 171 I CA -0.615 60.724 61.300 0.065 0.000 1.107 171 I CB 2.084 40.119 38.000 0.059 0.000 1.285 171 I HN 0.514 nan 8.210 nan 0.000 0.436 172 E N 2.449 122.680 120.200 0.052 0.000 2.187 172 E HA -0.288 4.068 4.350 0.011 0.000 0.199 172 E C 1.158 177.779 176.600 0.035 0.000 1.004 172 E CA 1.977 58.403 56.400 0.044 0.000 0.813 172 E CB 0.165 29.890 29.700 0.042 0.000 0.736 172 E HN 0.784 nan 8.360 nan 0.000 0.468 173 D N -1.584 118.836 120.400 0.033 0.000 2.378 173 D HA -0.027 4.619 4.640 0.011 0.000 0.227 173 D C 1.292 177.607 176.300 0.026 0.000 1.012 173 D CA 0.949 54.965 54.000 0.027 0.000 0.905 173 D CB 0.032 40.847 40.800 0.025 0.000 0.895 173 D HN 0.298 nan 8.370 nan 0.000 0.532 174 G N -0.159 108.659 108.800 0.029 0.000 2.175 174 G HA2 -0.275 3.692 3.960 0.011 0.000 0.244 174 G HA3 -0.275 3.692 3.960 0.011 0.000 0.244 174 G C 0.430 175.346 174.900 0.027 0.000 0.982 174 G CA 0.457 45.573 45.100 0.026 0.000 0.641 174 G HN 0.845 nan 8.290 nan 0.000 0.527 175 S N -1.057 114.662 115.700 0.031 0.000 2.655 175 S HA 0.793 5.270 4.470 0.011 0.000 0.265 175 S C 0.061 174.687 174.600 0.044 0.000 1.240 175 S CA -0.063 58.157 58.200 0.034 0.000 0.986 175 S CB 2.523 65.743 63.200 0.035 0.000 0.985 175 S HN 1.089 nan 8.310 nan 0.000 0.562 176 V N 1.531 121.474 119.914 0.048 0.000 2.735 176 V HA 0.500 4.626 4.120 0.011 0.000 0.310 176 V C -0.752 175.393 176.094 0.084 0.000 1.061 176 V CA -0.698 61.639 62.300 0.063 0.000 0.913 176 V CB 1.868 33.717 31.823 0.042 0.000 1.005 176 V HN 0.966 nan 8.190 nan 0.000 0.428 177 Q N 3.456 123.335 119.800 0.131 0.000 2.340 177 Q HA 0.512 4.858 4.340 0.011 0.000 0.259 177 Q C -1.363 174.749 176.000 0.187 0.000 0.964 177 Q CA -0.257 55.654 55.803 0.179 0.000 0.900 177 Q CB 1.260 30.141 28.738 0.238 0.000 1.228 177 Q HN 0.516 nan 8.270 nan 0.000 0.449 178 L N 2.982 124.281 121.223 0.127 0.000 2.350 178 L HA 0.738 5.084 4.340 0.011 0.000 0.275 178 L C -0.454 176.442 176.870 0.043 0.000 1.099 178 L CA -0.173 54.698 54.840 0.053 0.000 0.808 178 L CB 1.229 43.302 42.059 0.023 0.000 1.149 178 L HN 0.819 nan 8.230 nan 0.000 0.442 179 A N 2.860 125.630 122.820 -0.083 0.000 2.410 179 A HA 0.504 4.830 4.320 0.011 0.000 0.289 179 A C -0.876 176.596 177.584 -0.187 0.000 1.200 179 A CA -0.727 51.127 52.037 -0.305 0.000 0.751 179 A CB 0.175 18.934 19.000 -0.402 0.000 1.161 179 A HN 0.608 nan 8.150 nan 0.000 0.459 180 D N 2.164 122.449 120.400 -0.192 0.000 2.325 180 D HA 0.323 4.970 4.640 0.011 0.000 0.251 180 D C -0.500 175.584 176.300 -0.360 0.000 1.196 180 D CA 0.773 54.659 54.000 -0.191 0.000 0.866 180 D CB 0.514 41.321 40.800 0.012 0.000 1.101 180 D HN 0.533 nan 8.370 nan 0.000 0.476 181 H N 1.724 120.337 119.070 -0.762 0.000 2.488 181 H HA 0.317 4.880 4.556 0.011 0.000 0.322 181 H C -0.677 174.093 175.328 -0.930 0.000 1.078 181 H CA -0.198 55.330 56.048 -0.867 0.000 1.260 181 H CB 0.459 29.294 29.762 -1.546 0.000 1.425 181 H HN 0.295 nan 8.280 nan 0.000 0.471 182 Y N 1.317 121.461 120.300 -0.259 0.000 2.376 182 Y HA 0.381 4.937 4.550 0.011 0.000 0.340 182 Y C 0.040 175.885 175.900 -0.092 0.000 0.965 182 Y CA -0.728 57.291 58.100 -0.135 0.000 1.078 182 Y CB 1.843 40.245 38.460 -0.096 0.000 1.193 182 Y HN 0.542 nan 8.280 nan 0.000 0.452 183 Q N 3.260 123.124 119.800 0.106 0.000 2.379 183 Q HA 0.537 4.884 4.340 0.011 0.000 0.278 183 Q C -1.919 174.133 176.000 0.085 0.000 1.068 183 Q CA -0.943 54.925 55.803 0.109 0.000 0.816 183 Q CB 2.694 31.539 28.738 0.178 0.000 1.387 183 Q HN 0.812 nan 8.270 nan 0.000 0.413 184 Q N 1.733 121.573 119.800 0.066 0.000 2.345 184 Q HA 0.636 4.983 4.340 0.011 0.000 0.275 184 Q C -1.580 174.428 176.000 0.013 0.000 1.063 184 Q CA -1.007 54.803 55.803 0.012 0.000 0.819 184 Q CB 1.987 30.732 28.738 0.011 0.000 1.356 184 Q HN 0.533 nan 8.270 nan 0.000 0.418 185 N N 0.456 119.096 118.700 -0.099 0.000 2.249 185 N HA 0.620 5.367 4.740 0.011 0.000 0.296 185 N C -1.628 173.849 175.510 -0.054 0.000 1.051 185 N CA -0.404 52.608 53.050 -0.063 0.000 0.815 185 N CB 2.582 40.906 38.487 -0.272 0.000 1.487 185 N HN 0.594 nan 8.380 nan 0.000 0.475 186 T N 1.475 116.148 114.554 0.198 0.000 2.893 186 T HA 0.549 4.906 4.350 0.011 0.000 0.293 186 T C -2.809 172.114 174.700 0.373 0.000 1.027 186 T CA -1.278 60.967 62.100 0.241 0.000 0.988 186 T CB 2.104 71.058 68.868 0.145 0.000 1.043 186 T HN 0.267 nan 8.240 nan 0.000 0.461 187 P HA 0.339 nan 4.420 nan 0.000 0.271 187 P C 0.447 177.847 177.300 0.167 0.000 1.218 187 P CA -0.306 62.936 63.100 0.236 0.000 0.780 187 P CB 1.004 32.778 31.700 0.124 0.000 0.901 188 I N 0.386 121.038 120.570 0.138 0.000 2.584 188 I HA 0.014 4.191 4.170 0.011 0.000 0.255 188 I C 1.615 177.772 176.117 0.067 0.000 1.145 188 I CA 0.797 62.153 61.300 0.094 0.000 1.462 188 I CB -0.476 37.569 38.000 0.076 0.000 1.102 188 I HN 0.424 nan 8.210 nan 0.000 0.433 189 G N -0.069 108.765 108.800 0.057 0.000 2.562 189 G HA2 0.064 4.031 3.960 0.011 0.000 0.275 189 G HA3 0.064 4.031 3.960 0.011 0.000 0.275 189 G C -0.144 174.778 174.900 0.037 0.000 1.196 189 G CA -0.232 44.891 45.100 0.039 0.000 0.908 189 G HN 0.060 nan 8.290 nan 0.000 0.524 190 D N -0.306 120.111 120.400 0.028 0.000 2.354 190 D HA 0.120 4.766 4.640 0.011 0.000 0.209 190 D C 1.678 177.989 176.300 0.018 0.000 1.015 190 D CA 0.299 54.314 54.000 0.025 0.000 0.867 190 D CB 0.207 41.020 40.800 0.021 0.000 0.933 190 D HN 0.441 nan 8.370 nan 0.000 0.520 191 G N 1.587 110.394 108.800 0.011 0.000 2.606 191 G HA2 0.361 4.327 3.960 0.011 0.000 0.252 191 G HA3 0.361 4.327 3.960 0.011 0.000 0.252 191 G C -2.148 172.752 174.900 0.000 0.000 1.206 191 G CA -0.763 44.339 45.100 0.003 0.000 0.861 191 G HN -0.043 nan 8.290 nan 0.000 0.561 192 P HA 0.293 nan 4.420 nan 0.000 0.272 192 P C 0.069 177.353 177.300 -0.028 0.000 1.223 192 P CA -0.264 62.833 63.100 -0.005 0.000 0.784 192 P CB 1.224 32.920 31.700 -0.006 0.000 0.923 193 V N -0.536 119.363 119.914 -0.026 0.000 3.166 193 V HA 0.513 4.640 4.120 0.011 0.000 0.317 193 V C -0.130 175.940 176.094 -0.041 0.000 1.136 193 V CA -1.346 60.903 62.300 -0.084 0.000 1.035 193 V CB 1.191 32.914 31.823 -0.167 0.000 1.110 193 V HN 0.250 nan 8.190 nan 0.000 0.450 194 L N 1.930 123.110 121.223 -0.073 0.000 2.315 194 L HA 0.416 4.762 4.340 0.011 0.000 0.283 194 L C -0.545 176.380 176.870 0.092 0.000 1.089 194 L CA -0.131 54.693 54.840 -0.027 0.000 0.833 194 L CB 0.679 42.678 42.059 -0.101 0.000 1.170 194 L HN 0.485 nan 8.230 nan 0.000 0.442 195 L N 6.817 128.093 121.223 0.087 0.000 2.264 195 L HA 0.410 4.756 4.340 0.011 0.000 0.287 195 L C -1.905 175.038 176.870 0.122 0.000 1.039 195 L CA -1.698 53.208 54.840 0.110 0.000 0.829 195 L CB 0.863 42.969 42.059 0.078 0.000 1.211 195 L HN 0.402 nan 8.230 nan 0.000 0.427 196 P HA 0.236 nan 4.420 nan 0.000 0.278 196 P C -0.943 176.519 177.300 0.270 0.000 1.258 196 P CA -0.645 62.649 63.100 0.324 0.000 0.811 196 P CB 1.300 33.231 31.700 0.384 0.000 1.063 197 D N 0.534 121.104 120.400 0.283 0.000 2.360 197 D HA 0.099 4.746 4.640 0.011 0.000 0.242 197 D C 0.314 176.683 176.300 0.115 0.000 1.184 197 D CA 0.204 54.251 54.000 0.078 0.000 0.930 197 D CB 0.054 40.813 40.800 -0.067 0.000 1.161 197 D HN 0.241 nan 8.370 nan 0.000 0.447 198 N N 1.578 120.335 118.700 0.095 0.000 2.412 198 N HA 0.066 4.812 4.740 0.011 0.000 0.254 198 N C 0.192 175.817 175.510 0.191 0.000 1.232 198 N CA 0.478 53.604 53.050 0.127 0.000 0.880 198 N CB 0.242 38.786 38.487 0.096 0.000 1.076 198 N HN 0.480 nan 8.380 nan 0.000 0.458 199 H N -0.871 118.246 119.070 0.077 0.000 2.917 199 H HA 0.397 4.959 4.556 0.010 0.000 0.269 199 H C -1.346 174.075 175.328 0.155 0.000 1.488 199 H CA -0.848 55.236 56.048 0.059 0.000 1.173 199 H CB 0.697 30.410 29.762 -0.082 0.000 1.868 199 H HN 0.531 nan 8.280 nan 0.000 0.600 200 Y N -0.417 119.836 120.300 -0.078 0.000 2.615 200 Y HA 0.676 5.232 4.550 0.010 0.000 0.341 200 Y C -1.759 174.024 175.900 -0.194 0.000 1.089 200 Y CA -1.470 56.455 58.100 -0.292 0.000 1.049 200 Y CB 1.496 39.636 38.460 -0.534 0.000 1.296 200 Y HN 0.506 nan 8.280 nan 0.000 0.470 201 L N 2.891 124.054 121.223 -0.100 0.000 2.272 201 L HA 0.455 4.802 4.340 0.011 0.000 0.289 201 L C 0.139 176.995 176.870 -0.022 0.000 1.032 201 L CA -0.917 53.839 54.840 -0.140 0.000 0.810 201 L CB 1.790 43.759 42.059 -0.149 0.000 1.205 201 L HN 0.815 nan 8.230 nan 0.000 0.422 202 S N 2.250 117.945 115.700 -0.008 0.000 2.448 202 S HA 0.340 4.816 4.470 0.011 0.000 0.279 202 S C -0.105 174.494 174.600 -0.002 0.000 1.195 202 S CA -0.338 57.900 58.200 0.063 0.000 1.051 202 S CB 0.140 63.392 63.200 0.086 0.000 0.948 202 S HN 0.594 nan 8.310 nan 0.000 0.493 203 T N 6.186 120.733 114.554 -0.013 0.000 2.792 203 T HA 0.425 4.782 4.350 0.011 0.000 0.280 203 T C -0.738 173.996 174.700 0.056 0.000 0.990 203 T CA -0.622 61.477 62.100 -0.003 0.000 0.960 203 T CB 1.373 70.192 68.868 -0.080 0.000 0.939 203 T HN 0.683 nan 8.240 nan 0.000 0.439 204 Q N 1.519 121.375 119.800 0.093 0.000 2.342 204 Q HA 0.729 5.076 4.340 0.011 0.000 0.267 204 Q C -0.962 175.106 176.000 0.114 0.000 1.038 204 Q CA -0.877 55.002 55.803 0.126 0.000 0.832 204 Q CB 2.202 31.041 28.738 0.168 0.000 1.323 204 Q HN 0.589 nan 8.270 nan 0.000 0.448 205 S N 0.704 116.476 115.700 0.120 0.000 2.548 205 S HA 0.816 5.292 4.470 0.011 0.000 0.276 205 S C -1.444 173.192 174.600 0.061 0.000 1.129 205 S CA -0.805 57.407 58.200 0.019 0.000 0.931 205 S CB 1.871 64.944 63.200 -0.212 0.000 1.068 205 S HN 0.669 nan 8.310 nan 0.000 0.480 206 A N 2.844 125.671 122.820 0.011 0.000 2.374 206 A HA 0.819 5.145 4.320 0.011 0.000 0.305 206 A C -1.169 176.396 177.584 -0.031 0.000 1.053 206 A CA -0.676 51.376 52.037 0.025 0.000 0.726 206 A CB 0.752 19.784 19.000 0.053 0.000 1.229 206 A HN 0.757 nan 8.150 nan 0.000 0.431 207 L N 2.316 123.494 121.223 -0.076 0.000 2.317 207 L HA 0.760 5.106 4.340 0.011 0.000 0.281 207 L C 0.464 177.328 176.870 -0.010 0.000 1.024 207 L CA -0.434 54.293 54.840 -0.188 0.000 0.810 207 L CB 1.807 43.472 42.059 -0.656 0.000 1.240 207 L HN 0.915 nan 8.230 nan 0.000 0.427 208 S N 1.759 117.543 115.700 0.140 0.000 2.705 208 S HA 0.725 5.202 4.470 0.011 0.000 0.280 208 S C -1.215 173.518 174.600 0.221 0.000 1.174 208 S CA -1.076 57.263 58.200 0.232 0.000 0.823 208 S CB 2.760 66.024 63.200 0.106 0.000 1.162 208 S HN 0.402 nan 8.310 nan 0.000 0.487 209 K N 0.719 121.199 120.400 0.133 0.000 2.435 209 K HA 0.489 4.815 4.320 0.011 0.000 0.251 209 K C -1.873 174.848 176.600 0.202 0.000 0.954 209 K CA -0.488 55.869 56.287 0.116 0.000 0.820 209 K CB 1.923 34.391 32.500 -0.053 0.000 1.292 209 K HN 0.809 nan 8.250 nan 0.000 0.436 210 D N 2.791 123.416 120.400 0.375 0.000 2.359 210 D HA 0.224 4.871 4.640 0.011 0.000 0.230 210 D C -1.681 174.626 176.300 0.011 0.000 1.118 210 D CA -2.135 51.888 54.000 0.039 0.000 0.844 210 D CB 1.388 42.069 40.800 -0.198 0.000 1.059 210 D HN 0.012 nan 8.370 nan 0.000 0.493 211 P HA -0.068 nan 4.420 nan 0.000 0.221 211 P C 0.576 177.858 177.300 -0.029 0.000 1.145 211 P CA 0.707 63.807 63.100 -0.000 0.000 0.795 211 P CB 0.372 32.069 31.700 -0.004 0.000 0.775 212 N N -0.623 118.038 118.700 -0.066 0.000 2.353 212 N HA -0.025 4.721 4.740 0.011 0.000 0.185 212 N C 0.429 175.873 175.510 -0.110 0.000 1.098 212 N CA 0.415 53.419 53.050 -0.075 0.000 0.872 212 N CB 0.006 38.448 38.487 -0.076 0.000 0.970 212 N HN 0.203 nan 8.380 nan 0.000 0.467 213 E N 1.061 121.151 120.200 -0.184 0.000 2.167 213 E HA 0.175 4.532 4.350 0.011 0.000 0.284 213 E C 0.363 176.889 176.600 -0.123 0.000 1.016 213 E CA -0.048 56.188 56.400 -0.273 0.000 0.817 213 E CB 0.894 30.140 29.700 -0.756 0.000 1.080 213 E HN -0.084 nan 8.360 nan 0.000 0.397 214 K N 2.979 123.342 120.400 -0.061 0.000 2.314 214 K HA 0.158 4.485 4.320 0.011 0.000 0.198 214 K C 0.265 176.895 176.600 0.049 0.000 1.045 214 K CA 0.237 56.526 56.287 0.003 0.000 0.988 214 K CB 0.333 32.830 32.500 -0.005 0.000 0.783 214 K HN 0.340 nan 8.250 nan 0.000 0.484 215 R N 1.374 121.903 120.500 0.048 0.000 2.560 215 R HA 0.057 4.403 4.340 0.011 0.000 0.270 215 R C -0.289 176.148 176.300 0.229 0.000 1.074 215 R CA -0.598 55.566 56.100 0.107 0.000 1.140 215 R CB 0.399 30.749 30.300 0.084 0.000 1.073 215 R HN -0.059 nan 8.270 nan 0.000 0.527 216 D N 2.014 122.560 120.400 0.245 0.000 2.417 216 D HA -0.007 4.640 4.640 0.011 0.000 0.250 216 D C -0.547 176.038 176.300 0.474 0.000 1.166 216 D CA 0.734 54.944 54.000 0.350 0.000 0.881 216 D CB 0.372 41.379 40.800 0.344 0.000 1.164 216 D HN 0.539 nan 8.370 nan 0.000 0.467 217 H N 1.536 120.631 119.070 0.041 0.000 2.981 217 H HA 0.502 5.064 4.556 0.010 0.000 0.327 217 H C -1.677 172.999 175.328 -1.087 0.000 1.342 217 H CA -1.120 54.654 56.048 -0.456 0.000 1.123 217 H CB 0.842 30.475 29.762 -0.214 0.000 1.851 217 H HN 0.432 nan 8.280 nan 0.000 0.531 218 M N 2.303 121.302 119.600 -1.001 0.000 2.378 218 M HA 0.456 4.943 4.480 0.011 0.000 0.289 218 M C -2.004 174.246 176.300 -0.083 0.000 1.136 218 M CA -0.808 54.147 55.300 -0.576 0.000 0.917 218 M CB 2.211 34.463 32.600 -0.580 0.000 1.669 218 M HN 0.385 nan 8.290 nan 0.000 0.461 219 V N 5.088 125.014 119.914 0.019 0.000 2.394 219 V HA 0.535 4.662 4.120 0.011 0.000 0.282 219 V C -0.827 175.285 176.094 0.030 0.000 1.031 219 V CA -0.709 61.598 62.300 0.011 0.000 0.881 219 V CB 1.353 33.186 31.823 0.017 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.451 220 L N 6.374 127.614 121.223 0.029 0.000 2.362 220 L HA 0.660 5.007 4.340 0.011 0.000 0.275 220 L C -1.018 175.821 176.870 -0.051 0.000 0.998 220 L CA -0.254 54.609 54.840 0.038 0.000 0.820 220 L CB 1.607 43.794 42.059 0.213 0.000 1.270 220 L HN 0.578 nan 8.230 nan 0.000 0.415 221 L N 4.586 125.760 121.223 -0.082 0.000 2.341 221 L HA 0.637 4.984 4.340 0.011 0.000 0.278 221 L C -1.115 175.652 176.870 -0.172 0.000 1.005 221 L CA -0.139 54.604 54.840 -0.162 0.000 0.818 221 L CB 1.746 43.718 42.059 -0.146 0.000 1.259 221 L HN 0.808 nan 8.230 nan 0.000 0.418 222 E N 4.323 124.373 120.200 -0.250 0.000 2.266 222 E HA 0.490 4.846 4.350 0.011 0.000 0.268 222 E C -1.774 174.623 176.600 -0.339 0.000 0.879 222 E CA -0.551 55.736 56.400 -0.188 0.000 0.762 222 E CB 2.546 32.187 29.700 -0.098 0.000 1.199 222 E HN 0.411 nan 8.360 nan 0.000 0.422 223 F N 1.252 121.204 119.950 0.004 0.000 2.493 223 F HA 0.391 4.925 4.527 0.011 0.000 0.329 223 F C -0.491 175.308 175.800 -0.002 0.000 1.126 223 F CA -0.771 57.238 58.000 0.015 0.000 0.937 223 F CB 1.687 40.700 39.000 0.021 0.000 1.146 223 F HN 0.095 nan 8.300 nan 0.000 0.442 224 V N 2.642 122.667 119.914 0.185 0.000 2.525 224 V HA 0.588 4.714 4.120 0.011 0.000 0.299 224 V C -0.638 175.470 176.094 0.023 0.000 1.034 224 V CA -0.610 61.725 62.300 0.058 0.000 0.863 224 V CB 1.962 33.789 31.823 0.008 0.000 0.999 224 V HN 0.777 nan 8.190 nan 0.000 0.423 225 T N 3.633 118.158 114.554 -0.047 0.000 2.879 225 T HA 0.711 5.068 4.350 0.011 0.000 0.290 225 T C 0.086 174.628 174.700 -0.264 0.000 0.993 225 T CA -0.320 61.707 62.100 -0.121 0.000 0.975 225 T CB 1.826 70.645 68.868 -0.082 0.000 0.981 225 T HN 0.935 nan 8.240 nan 0.000 0.439 226 A N 2.345 124.895 122.820 -0.451 0.000 2.371 226 A HA 0.880 5.207 4.320 0.011 0.000 0.257 226 A C 0.356 177.645 177.584 -0.493 0.000 1.089 226 A CA -0.183 51.483 52.037 -0.619 0.000 0.794 226 A CB 0.083 18.302 19.000 -1.300 0.000 1.029 226 A HN 1.279 nan 8.150 nan 0.000 0.488 227 A N -0.169 122.294 122.820 -0.596 0.000 2.515 227 A HA 0.782 5.109 4.320 0.011 0.000 0.299 227 A C 0.658 177.842 177.584 -0.666 0.000 1.179 227 A CA 0.005 51.670 52.037 -0.618 0.000 0.656 227 A CB -0.017 18.545 19.000 -0.731 0.000 1.306 227 A HN 2.638 nan 8.150 nan 0.000 0.459 228 G N -1.416 107.177 108.800 -0.345 0.000 2.175 228 G HA2 -0.121 3.846 3.960 0.011 0.000 0.244 228 G HA3 -0.121 3.846 3.960 0.011 0.000 0.244 228 G C -0.073 174.865 174.900 0.064 0.000 0.982 228 G CA 0.369 45.478 45.100 0.015 0.000 0.641 228 G HN 1.104 nan 8.290 nan 0.000 0.527 229 I N 1.438 122.022 120.570 0.023 0.000 2.436 229 I HA 0.361 4.537 4.170 0.011 0.000 0.289 229 I C 0.733 176.952 176.117 0.169 0.000 1.010 229 I CA -0.770 60.568 61.300 0.064 0.000 1.098 229 I CB 2.019 40.007 38.000 -0.020 0.000 1.266 229 I HN 0.072 nan 8.210 nan 0.000 0.434 230 T N 3.897 118.508 114.554 0.094 0.000 2.946 230 T HA 0.080 4.436 4.350 0.011 0.000 0.311 230 T C 1.232 175.857 174.700 -0.126 0.000 1.063 230 T CA 0.391 62.502 62.100 0.018 0.000 1.139 230 T CB 0.750 69.611 68.868 -0.012 0.000 0.994 230 T HN 0.856 nan 8.240 nan 0.000 0.547 231 G N 2.891 111.472 108.800 -0.366 0.000 2.985 231 G HA2 0.153 4.119 3.960 0.011 0.000 0.209 231 G HA3 0.153 4.119 3.960 0.011 0.000 0.209 231 G C 0.675 175.359 174.900 -0.361 0.000 1.165 231 G CA 0.273 44.892 45.100 -0.801 0.000 0.776 231 G HN 0.892 nan 8.290 nan 0.000 0.541 232 S N 0.378 115.957 115.700 -0.202 0.000 2.585 232 S HA 0.649 5.125 4.470 0.011 0.000 0.273 232 S C -0.018 174.515 174.600 -0.112 0.000 1.339 232 S CA -0.468 57.653 58.200 -0.131 0.000 1.028 232 S CB 1.183 64.329 63.200 -0.091 0.000 0.906 232 S HN 0.458 nan 8.310 nan 0.000 0.528 233 M N 0.075 119.614 119.600 -0.103 0.000 2.531 233 M HA 0.501 4.988 4.480 0.011 0.000 0.286 233 M C -1.310 174.916 176.300 -0.124 0.000 1.232 233 M CA -0.900 54.342 55.300 -0.096 0.000 0.877 233 M CB 1.772 34.320 32.600 -0.087 0.000 1.726 233 M HN 0.531 nan 8.290 nan 0.000 0.463 234 Q N 2.861 122.567 119.800 -0.157 0.000 2.293 234 Q HA 0.664 5.010 4.340 0.011 0.000 0.251 234 Q C -0.686 175.121 176.000 -0.321 0.000 0.930 234 Q CA -0.390 55.262 55.803 -0.251 0.000 0.893 234 Q CB 2.228 30.773 28.738 -0.321 0.000 1.215 234 Q HN 0.809 nan 8.270 nan 0.000 0.425 235 I N -2.123 118.237 120.570 -0.351 0.000 2.892 235 I HA 0.593 4.770 4.170 0.011 0.000 0.306 235 I C -1.025 174.807 176.117 -0.474 0.000 1.078 235 I CA -1.190 59.900 61.300 -0.350 0.000 1.032 235 I CB 1.535 39.443 38.000 -0.154 0.000 1.229 235 I HN 0.296 nan 8.210 nan 0.000 0.435 236 F N 2.587 122.522 119.950 -0.025 0.000 2.425 236 F HA 0.710 5.243 4.527 0.011 0.000 0.331 236 F C -0.099 175.665 175.800 -0.060 0.000 1.085 236 F CA -0.887 57.091 58.000 -0.036 0.000 1.028 236 F CB 2.040 41.020 39.000 -0.034 0.000 1.177 236 F HN 0.115 nan 8.300 nan 0.000 0.487 237 V N 2.935 122.923 119.914 0.124 0.000 2.638 237 V HA 0.345 4.472 4.120 0.011 0.000 0.306 237 V C -0.542 175.547 176.094 -0.009 0.000 1.052 237 V CA -1.224 61.087 62.300 0.018 0.000 0.885 237 V CB 1.818 33.645 31.823 0.008 0.000 0.999 237 V HN 0.512 nan 8.190 nan 0.000 0.424 238 K N 3.274 123.610 120.400 -0.107 0.000 2.258 238 K HA 0.421 4.747 4.320 0.011 0.000 0.284 238 K C 0.510 177.106 176.600 -0.007 0.000 1.051 238 K CA -0.163 56.081 56.287 -0.072 0.000 0.923 238 K CB 1.604 34.023 32.500 -0.135 0.000 1.046 238 K HN 0.960 nan 8.250 nan 0.000 0.474 239 T N -0.894 113.667 114.554 0.013 0.000 2.770 239 T HA 0.248 4.605 4.350 0.011 0.000 0.281 239 T C 1.787 176.506 174.700 0.031 0.000 0.981 239 T CA -0.679 61.434 62.100 0.021 0.000 0.955 239 T CB 0.432 69.311 68.868 0.018 0.000 1.060 239 T HN 0.439 nan 8.240 nan 0.000 0.531 240 L N 0.566 121.805 121.223 0.027 0.000 2.131 240 L HA -0.031 4.315 4.340 0.011 0.000 0.210 240 L C 2.834 179.720 176.870 0.026 0.000 1.092 240 L CA 1.700 56.557 54.840 0.028 0.000 0.759 240 L CB -0.968 41.104 42.059 0.021 0.000 0.903 240 L HN 0.966 nan 8.230 nan 0.000 0.435 241 T N -3.993 110.573 114.554 0.021 0.000 3.107 241 T HA 0.311 4.667 4.350 0.011 0.000 0.249 241 T C 1.330 176.042 174.700 0.020 0.000 1.096 241 T CA 0.380 62.491 62.100 0.018 0.000 1.012 241 T CB 0.639 69.515 68.868 0.014 0.000 0.977 241 T HN 0.466 nan 8.240 nan 0.000 0.527 242 G N 1.134 109.949 108.800 0.026 0.000 2.157 242 G HA2 -0.217 3.749 3.960 0.011 0.000 0.239 242 G HA3 -0.217 3.749 3.960 0.011 0.000 0.239 242 G C -0.035 174.874 174.900 0.015 0.000 0.982 242 G CA -0.114 45.002 45.100 0.027 0.000 0.650 242 G HN 0.633 nan 8.290 nan 0.000 0.527 243 K N 0.384 120.793 120.400 0.013 0.000 2.107 243 K HA 0.595 4.922 4.320 0.011 0.000 0.251 243 K C 0.083 176.690 176.600 0.011 0.000 1.012 243 K CA 0.048 56.341 56.287 0.010 0.000 0.920 243 K CB 0.714 33.222 32.500 0.013 0.000 1.033 243 K HN 0.075 nan 8.250 nan 0.000 0.478 244 T N 2.130 116.694 114.554 0.016 0.000 2.779 244 T HA 0.458 4.815 4.350 0.011 0.000 0.280 244 T C -0.086 174.657 174.700 0.072 0.000 0.987 244 T CA -0.735 61.387 62.100 0.037 0.000 0.966 244 T CB 0.257 69.134 68.868 0.015 0.000 0.933 244 T HN 0.494 nan 8.240 nan 0.000 0.442 245 I N 0.239 120.861 120.570 0.088 0.000 2.910 245 I HA 0.854 5.031 4.170 0.011 0.000 0.310 245 I C 0.008 176.189 176.117 0.107 0.000 1.043 245 I CA -1.060 60.288 61.300 0.080 0.000 1.053 245 I CB 2.342 40.365 38.000 0.037 0.000 1.242 245 I HN 0.573 nan 8.210 nan 0.000 0.452 246 T N 1.769 116.348 114.554 0.042 0.000 2.895 246 T HA 0.750 5.106 4.350 0.011 0.000 0.283 246 T C -0.541 174.111 174.700 -0.080 0.000 1.014 246 T CA -0.759 61.300 62.100 -0.068 0.000 1.037 246 T CB 1.709 70.507 68.868 -0.115 0.000 1.006 246 T HN 0.587 nan 8.240 nan 0.000 0.468 247 L N 1.167 122.314 121.223 -0.127 0.000 2.354 247 L HA 0.586 4.933 4.340 0.011 0.000 0.264 247 L C -0.113 176.685 176.870 -0.119 0.000 1.008 247 L CA -1.172 53.611 54.840 -0.095 0.000 0.819 247 L CB 2.190 44.204 42.059 -0.074 0.000 1.339 247 L HN 0.598 nan 8.230 nan 0.000 0.420 248 E N 2.644 122.791 120.200 -0.088 0.000 2.109 248 E HA 0.482 4.838 4.350 0.011 0.000 0.278 248 E C -0.948 175.606 176.600 -0.076 0.000 0.954 248 E CA -0.175 56.173 56.400 -0.086 0.000 0.779 248 E CB 2.167 31.828 29.700 -0.066 0.000 1.093 248 E HN 0.410 nan 8.360 nan 0.000 0.401 249 V N 0.022 119.885 119.914 -0.086 0.000 3.078 249 V HA 0.585 4.711 4.120 0.011 0.000 0.311 249 V C -0.232 175.812 176.094 -0.083 0.000 1.138 249 V CA -1.023 61.232 62.300 -0.076 0.000 1.007 249 V CB 2.444 34.222 31.823 -0.076 0.000 1.045 249 V HN 0.425 nan 8.190 nan 0.000 0.432 250 E N 1.897 122.053 120.200 -0.074 0.000 2.235 250 E HA 0.422 4.778 4.350 0.011 0.000 0.265 250 E C -2.254 174.305 176.600 -0.069 0.000 0.940 250 E CA -1.880 54.470 56.400 -0.084 0.000 0.819 250 E CB 2.198 31.848 29.700 -0.084 0.000 1.206 250 E HN 0.481 nan 8.360 nan 0.000 0.409 251 P HA -0.170 nan 4.420 nan 0.000 0.219 251 P C 1.094 178.370 177.300 -0.041 0.000 1.146 251 P CA 1.321 64.389 63.100 -0.053 0.000 0.808 251 P CB 0.152 31.823 31.700 -0.047 0.000 0.779 252 S N -2.780 112.895 115.700 -0.042 0.000 2.593 252 S HA 0.035 4.512 4.470 0.011 0.000 0.217 252 S C 0.590 175.174 174.600 -0.027 0.000 0.966 252 S CA -0.172 58.008 58.200 -0.034 0.000 0.914 252 S CB -0.799 62.380 63.200 -0.035 0.000 0.776 252 S HN 0.009 nan 8.310 nan 0.000 0.523 253 D N 4.061 124.444 120.400 -0.028 0.000 2.425 253 D HA 0.187 4.833 4.640 0.011 0.000 0.247 253 D C 0.648 176.947 176.300 -0.003 0.000 1.147 253 D CA 0.479 54.467 54.000 -0.019 0.000 0.879 253 D CB 1.325 42.109 40.800 -0.026 0.000 1.179 253 D HN 0.480 nan 8.370 nan 0.000 0.456 254 T N -0.125 114.431 114.554 0.003 0.000 2.898 254 T HA 0.086 4.442 4.350 0.011 0.000 0.301 254 T C 1.858 176.575 174.700 0.029 0.000 1.049 254 T CA -0.875 61.237 62.100 0.020 0.000 1.095 254 T CB 0.782 69.659 68.868 0.015 0.000 0.976 254 T HN 0.122 nan 8.240 nan 0.000 0.539 255 I N 0.849 121.453 120.570 0.057 0.000 2.264 255 I HA -0.145 4.031 4.170 0.011 0.000 0.248 255 I C 2.559 178.693 176.117 0.028 0.000 1.111 255 I CA 1.542 62.871 61.300 0.050 0.000 1.382 255 I CB -1.428 36.622 38.000 0.083 0.000 1.060 255 I HN 0.944 nan 8.210 nan 0.000 0.418 256 E N 0.886 121.102 120.200 0.027 0.000 2.097 256 E HA -0.299 4.058 4.350 0.011 0.000 0.196 256 E C 2.011 178.616 176.600 0.008 0.000 1.000 256 E CA 1.677 58.087 56.400 0.017 0.000 0.804 256 E CB -0.066 29.643 29.700 0.015 0.000 0.740 256 E HN 0.352 nan 8.360 nan 0.000 0.454 257 N N -0.017 118.686 118.700 0.005 0.000 2.270 257 N HA -0.109 4.638 4.740 0.011 0.000 0.181 257 N C 1.744 177.250 175.510 -0.007 0.000 1.016 257 N CA 0.904 53.952 53.050 -0.003 0.000 0.870 257 N CB -0.021 38.462 38.487 -0.007 0.000 0.979 257 N HN 0.043 nan 8.380 nan 0.000 0.431 258 V N 1.055 120.966 119.914 -0.006 0.000 2.343 258 V HA -0.197 3.929 4.120 0.011 0.000 0.247 258 V C 2.205 178.295 176.094 -0.007 0.000 1.051 258 V CA 1.555 63.848 62.300 -0.012 0.000 1.036 258 V CB -0.376 31.439 31.823 -0.013 0.000 0.654 258 V HN 0.341 nan 8.190 nan 0.000 0.451 259 K N 0.207 120.607 120.400 -0.000 0.000 2.097 259 K HA -0.084 4.242 4.320 0.011 0.000 0.205 259 K C 2.316 178.916 176.600 0.000 0.000 1.050 259 K CA 1.341 57.630 56.287 0.002 0.000 0.938 259 K CB -0.401 32.103 32.500 0.007 0.000 0.718 259 K HN 0.474 nan 8.250 nan 0.000 0.442 260 A N 1.977 124.797 122.820 -0.001 0.000 1.902 260 A HA -0.210 4.116 4.320 0.011 0.000 0.217 260 A C 1.861 179.442 177.584 -0.006 0.000 1.181 260 A CA 1.576 53.611 52.037 -0.003 0.000 0.623 260 A CB -0.287 18.711 19.000 -0.003 0.000 0.818 260 A HN 0.197 nan 8.150 nan 0.000 0.443 261 K N -0.543 119.852 120.400 -0.009 0.000 2.148 261 K HA 0.012 4.339 4.320 0.011 0.000 0.204 261 K C 1.694 178.288 176.600 -0.010 0.000 1.050 261 K CA 1.310 57.589 56.287 -0.013 0.000 0.942 261 K CB -0.296 32.192 32.500 -0.021 0.000 0.724 261 K HN 0.549 nan 8.250 nan 0.000 0.446 262 I N 1.071 121.637 120.570 -0.007 0.000 2.315 262 I HA -0.274 3.902 4.170 0.011 0.000 0.248 262 I C 2.755 178.872 176.117 -0.000 0.000 1.117 262 I CA 1.067 62.365 61.300 -0.003 0.000 1.404 262 I CB -0.217 37.784 38.000 0.001 0.000 1.071 262 I HN 0.256 nan 8.210 nan 0.000 0.419 263 Q N 1.037 120.837 119.800 0.000 0.000 2.112 263 Q HA -0.277 4.069 4.340 0.011 0.000 0.206 263 Q C 1.638 177.639 176.000 0.000 0.000 0.987 263 Q CA 2.038 57.842 55.803 0.001 0.000 0.858 263 Q CB 0.020 28.759 28.738 0.001 0.000 0.905 263 Q HN 0.442 nan 8.270 nan 0.000 0.420 264 D N 0.069 120.468 120.400 -0.002 0.000 2.149 264 D HA -0.136 4.510 4.640 0.011 0.000 0.198 264 D C 1.515 177.814 176.300 -0.002 0.000 0.990 264 D CA 1.276 55.275 54.000 -0.003 0.000 0.839 264 D CB 0.058 40.854 40.800 -0.005 0.000 0.948 264 D HN 0.308 nan 8.370 nan 0.000 0.460 265 K N -0.224 120.176 120.400 -0.001 0.000 2.242 265 K HA 0.055 4.381 4.320 0.011 0.000 0.200 265 K C 1.477 178.079 176.600 0.004 0.000 1.050 265 K CA 0.482 56.770 56.287 0.001 0.000 0.981 265 K CB 0.578 33.078 32.500 0.000 0.000 0.795 265 K HN -0.041 nan 8.250 nan 0.000 0.477 266 E N -0.720 119.482 120.200 0.004 0.000 2.465 266 E HA 0.076 4.433 4.350 0.011 0.000 0.209 266 E C 0.881 177.485 176.600 0.006 0.000 0.951 266 E CA 0.486 56.890 56.400 0.006 0.000 0.997 266 E CB 1.319 31.024 29.700 0.008 0.000 1.025 266 E HN 0.398 nan 8.360 nan 0.000 0.500 267 G N 2.437 111.240 108.800 0.005 0.000 2.148 267 G HA2 -0.302 3.664 3.960 0.011 0.000 0.254 267 G HA3 -0.302 3.664 3.960 0.011 0.000 0.254 267 G C 0.327 175.230 174.900 0.005 0.000 0.981 267 G CA 0.535 45.637 45.100 0.004 0.000 0.670 267 G HN 0.363 nan 8.290 nan 0.000 0.528 268 I N 1.813 122.387 120.570 0.006 0.000 2.325 268 I HA 0.481 4.657 4.170 0.011 0.000 0.291 268 I C -1.918 174.202 176.117 0.006 0.000 1.019 268 I CA -2.791 58.513 61.300 0.007 0.000 1.302 268 I CB 1.349 39.354 38.000 0.009 0.000 1.401 268 I HN -0.140 nan 8.210 nan 0.000 0.485 269 P HA 0.126 nan 4.420 nan 0.000 0.266 269 P C -2.237 175.067 177.300 0.007 0.000 1.195 269 P CA -0.958 62.145 63.100 0.006 0.000 0.768 269 P CB 0.087 31.790 31.700 0.006 0.000 0.838 270 P HA -0.230 nan 4.420 nan 0.000 0.217 270 P C 0.902 178.208 177.300 0.009 0.000 1.151 270 P CA 1.702 64.807 63.100 0.008 0.000 0.849 270 P CB -0.236 31.468 31.700 0.007 0.000 0.787 271 D N -1.177 119.228 120.400 0.009 0.000 2.371 271 D HA -0.147 4.499 4.640 0.011 0.000 0.221 271 D C 1.442 177.747 176.300 0.010 0.000 0.986 271 D CA 0.933 54.939 54.000 0.009 0.000 0.899 271 D CB -0.951 39.854 40.800 0.008 0.000 0.902 271 D HN 0.286 nan 8.370 nan 0.000 0.530 272 Q N -0.558 119.248 119.800 0.009 0.000 2.356 272 Q HA 0.125 4.472 4.340 0.011 0.000 0.205 272 Q C 0.199 176.206 176.000 0.012 0.000 0.901 272 Q CA 0.039 55.848 55.803 0.010 0.000 0.938 272 Q CB 0.544 29.287 28.738 0.009 0.000 1.081 272 Q HN 0.415 nan 8.270 nan 0.000 0.517 273 Q N 1.065 120.872 119.800 0.012 0.000 2.235 273 Q HA 0.404 4.750 4.340 0.011 0.000 0.250 273 Q C -0.621 175.388 176.000 0.016 0.000 0.909 273 Q CA -0.237 55.575 55.803 0.015 0.000 0.910 273 Q CB 1.648 30.394 28.738 0.014 0.000 1.223 273 Q HN -0.007 nan 8.270 nan 0.000 0.432 274 R N 2.708 123.219 120.500 0.018 0.000 2.534 274 R HA 0.509 4.856 4.340 0.011 0.000 0.301 274 R C -1.517 174.797 176.300 0.025 0.000 0.961 274 R CA -0.432 55.679 56.100 0.018 0.000 0.871 274 R CB 0.887 31.197 30.300 0.016 0.000 1.170 274 R HN 0.573 nan 8.270 nan 0.000 0.446 275 L N 5.399 126.633 121.223 0.018 0.000 2.329 275 L HA 0.559 4.906 4.340 0.011 0.000 0.279 275 L C -0.583 176.303 176.870 0.026 0.000 1.014 275 L CA -1.106 53.751 54.840 0.028 0.000 0.814 275 L CB 1.795 43.859 42.059 0.009 0.000 1.257 275 L HN 0.501 nan 8.230 nan 0.000 0.424 276 I N 3.170 123.790 120.570 0.083 0.000 2.498 276 I HA 0.398 4.575 4.170 0.011 0.000 0.290 276 I C -0.887 175.350 176.117 0.200 0.000 1.032 276 I CA -0.462 60.886 61.300 0.079 0.000 1.073 276 I CB 1.864 39.886 38.000 0.036 0.000 1.251 276 I HN 0.376 nan 8.210 nan 0.000 0.426 277 F N 5.468 125.403 119.950 -0.025 0.000 2.518 277 F HA 0.681 5.214 4.527 0.011 0.000 0.323 277 F C 0.759 176.559 175.800 0.000 0.000 1.129 277 F CA -0.476 57.535 58.000 0.019 0.000 0.920 277 F CB 1.765 40.736 39.000 -0.048 0.000 1.160 277 F HN 0.734 nan 8.300 nan 0.000 0.440 278 A N 3.963 126.300 122.820 -0.805 0.000 2.748 278 A HA 0.100 4.426 4.320 0.011 0.000 0.297 278 A C 1.714 179.120 177.584 -0.296 0.000 1.508 278 A CA 1.603 53.258 52.037 -0.636 0.000 0.799 278 A CB -2.198 16.298 19.000 -0.840 0.000 1.011 278 A HN 2.741 nan 8.150 nan 0.000 0.500 279 G N -1.769 106.899 108.800 -0.220 0.000 2.199 279 G HA2 -0.306 3.661 3.960 0.011 0.000 0.254 279 G HA3 -0.306 3.661 3.960 0.011 0.000 0.254 279 G C 0.153 175.003 174.900 -0.083 0.000 0.982 279 G CA 1.338 46.352 45.100 -0.143 0.000 0.632 279 G HN 1.598 nan 8.290 nan 0.000 0.529 280 K N 1.056 121.417 120.400 -0.064 0.000 2.227 280 K HA 0.480 4.806 4.320 0.011 0.000 0.280 280 K C 0.559 177.141 176.600 -0.030 0.000 1.041 280 K CA -0.563 55.714 56.287 -0.017 0.000 0.905 280 K CB 0.572 33.091 32.500 0.031 0.000 1.068 280 K HN 0.329 nan 8.250 nan 0.000 0.470 281 Q N 4.976 124.764 119.800 -0.020 0.000 2.313 281 Q HA 0.132 4.478 4.340 0.011 0.000 0.266 281 Q C -1.039 174.918 176.000 -0.073 0.000 0.989 281 Q CA -0.269 55.518 55.803 -0.027 0.000 0.890 281 Q CB 0.625 29.363 28.738 0.001 0.000 1.200 281 Q HN 0.561 nan 8.270 nan 0.000 0.396 282 L N 3.890 125.036 121.223 -0.129 0.000 2.307 282 L HA 0.425 4.772 4.340 0.011 0.000 0.282 282 L C -0.059 176.812 176.870 0.001 0.000 1.051 282 L CA -0.702 53.992 54.840 -0.243 0.000 0.804 282 L CB 1.302 43.143 42.059 -0.363 0.000 1.197 282 L HN 0.644 nan 8.230 nan 0.000 0.431 283 E N 1.835 122.137 120.200 0.169 0.000 2.179 283 E HA 0.131 4.488 4.350 0.011 0.000 0.275 283 E C -0.328 176.355 176.600 0.139 0.000 0.945 283 E CA -0.644 55.845 56.400 0.148 0.000 0.792 283 E CB 2.141 31.938 29.700 0.162 0.000 1.125 283 E HN 0.488 nan 8.360 nan 0.000 0.397 284 D N 2.547 122.996 120.400 0.081 0.000 2.158 284 D HA -0.138 4.508 4.640 0.011 0.000 0.197 284 D C 1.627 177.962 176.300 0.059 0.000 0.995 284 D CA 1.498 55.535 54.000 0.062 0.000 0.846 284 D CB -0.079 40.744 40.800 0.039 0.000 0.941 284 D HN 0.713 nan 8.370 nan 0.000 0.456 285 G N 0.144 108.975 108.800 0.053 0.000 2.920 285 G HA2 -0.086 3.881 3.960 0.011 0.000 0.208 285 G HA3 -0.086 3.881 3.960 0.011 0.000 0.208 285 G C 0.849 175.763 174.900 0.024 0.000 1.159 285 G CA -0.141 44.978 45.100 0.032 0.000 0.784 285 G HN 0.039 nan 8.290 nan 0.000 0.535 286 R N 0.334 120.866 120.500 0.053 0.000 2.553 286 R HA 0.462 4.808 4.340 0.011 0.000 0.263 286 R C 0.345 176.676 176.300 0.052 0.000 1.066 286 R CA -0.141 55.965 56.100 0.009 0.000 1.135 286 R CB 0.348 30.608 30.300 -0.067 0.000 1.148 286 R HN 0.199 nan 8.270 nan 0.000 0.558 287 T N -2.742 111.807 114.554 -0.008 0.000 2.952 287 T HA 0.347 4.703 4.350 0.011 0.000 0.286 287 T C 1.691 176.439 174.700 0.080 0.000 1.024 287 T CA -0.900 61.214 62.100 0.023 0.000 1.029 287 T CB 0.942 69.799 68.868 -0.020 0.000 1.094 287 T HN 0.407 nan 8.240 nan 0.000 0.515 288 L N 1.213 122.475 121.223 0.065 0.000 2.042 288 L HA -0.139 4.208 4.340 0.011 0.000 0.210 288 L C 3.172 180.058 176.870 0.027 0.000 1.076 288 L CA 1.914 56.790 54.840 0.059 0.000 0.749 288 L CB -0.776 41.269 42.059 -0.023 0.000 0.893 288 L HN 0.963 nan 8.230 nan 0.000 0.432 289 S N -1.107 114.584 115.700 -0.015 0.000 2.382 289 S HA -0.213 4.263 4.470 0.011 0.000 0.228 289 S C 1.590 176.156 174.600 -0.056 0.000 1.027 289 S CA 1.252 59.433 58.200 -0.032 0.000 0.991 289 S CB -0.525 62.654 63.200 -0.036 0.000 0.823 289 S HN 0.369 nan 8.310 nan 0.000 0.469 290 D N 0.996 121.328 120.400 -0.113 0.000 2.203 290 D HA -0.131 4.516 4.640 0.011 0.000 0.199 290 D C 1.111 177.219 176.300 -0.320 0.000 0.997 290 D CA 1.328 55.180 54.000 -0.247 0.000 0.863 290 D CB -0.380 40.191 40.800 -0.381 0.000 0.928 290 D HN 0.679 nan 8.370 nan 0.000 0.458 291 Y N -0.244 120.038 120.300 -0.030 0.000 2.457 291 Y HA 0.106 4.662 4.550 0.011 0.000 0.263 291 Y C 0.217 176.096 175.900 -0.035 0.000 1.164 291 Y CA -0.236 57.852 58.100 -0.019 0.000 1.274 291 Y CB -0.259 38.174 38.460 -0.044 0.000 1.097 291 Y HN -0.098 nan 8.280 nan 0.000 0.523 292 N N 0.499 119.233 118.700 0.056 0.000 2.735 292 N HA -0.221 4.526 4.740 0.011 0.000 0.248 292 N C -0.929 174.558 175.510 -0.039 0.000 1.083 292 N CA 0.214 53.279 53.050 0.025 0.000 0.703 292 N CB -1.567 36.959 38.487 0.065 0.000 1.005 292 N HN 0.295 nan 8.380 nan 0.000 0.550 293 I N 1.417 121.905 120.570 -0.136 0.000 2.322 293 I HA 0.036 4.212 4.170 0.011 0.000 0.292 293 I C 0.882 176.897 176.117 -0.170 0.000 1.060 293 I CA -0.087 61.011 61.300 -0.337 0.000 1.309 293 I CB 0.583 38.273 38.000 -0.516 0.000 1.415 293 I HN 0.158 nan 8.210 nan 0.000 0.492 294 Q N 5.556 125.292 119.800 -0.107 0.000 2.317 294 Q HA 0.209 4.555 4.340 0.011 0.000 0.229 294 Q C 0.153 176.130 176.000 -0.038 0.000 0.984 294 Q CA -0.782 54.999 55.803 -0.037 0.000 0.911 294 Q CB 0.911 29.660 28.738 0.018 0.000 1.217 294 Q HN 0.402 nan 8.270 nan 0.000 0.501 295 K N 1.465 121.850 120.400 -0.026 0.000 2.543 295 K HA -0.223 4.103 4.320 0.011 0.000 0.279 295 K C -0.597 176.006 176.600 0.005 0.000 1.001 295 K CA 0.870 57.138 56.287 -0.032 0.000 1.088 295 K CB 0.113 32.603 32.500 -0.018 0.000 0.863 295 K HN 0.738 nan 8.250 nan 0.000 0.488 296 E N 0.718 120.898 120.200 -0.034 0.000 3.070 296 E HA -0.188 4.168 4.350 0.011 0.000 0.285 296 E C -0.735 176.021 176.600 0.261 0.000 0.972 296 E CA 0.686 57.124 56.400 0.064 0.000 0.915 296 E CB -1.200 28.601 29.700 0.169 0.000 1.466 296 E HN 0.657 nan 8.360 nan 0.000 0.432 297 S N 0.115 115.910 115.700 0.158 0.000 2.608 297 S HA 0.313 4.790 4.470 0.011 0.000 0.261 297 S C 0.409 175.190 174.600 0.302 0.000 1.314 297 S CA -0.132 58.208 58.200 0.233 0.000 0.992 297 S CB 1.169 64.438 63.200 0.115 0.000 0.935 297 S HN 0.171 nan 8.310 nan 0.000 0.564 298 T N 2.268 117.021 114.554 0.331 0.000 2.792 298 T HA 0.515 4.872 4.350 0.011 0.000 0.280 298 T C -0.326 174.507 174.700 0.222 0.000 0.990 298 T CA -0.517 61.719 62.100 0.227 0.000 0.960 298 T CB 0.359 69.282 68.868 0.092 0.000 0.939 298 T HN 0.310 nan 8.240 nan 0.000 0.439 299 L N 2.983 124.258 121.223 0.086 0.000 2.352 299 L HA 0.572 4.919 4.340 0.011 0.000 0.269 299 L C 0.199 176.978 176.870 -0.152 0.000 1.034 299 L CA -1.168 53.725 54.840 0.090 0.000 0.806 299 L CB 0.983 43.083 42.059 0.068 0.000 1.244 299 L HN 0.560 nan 8.230 nan 0.000 0.447 300 H N 2.065 121.180 119.070 0.075 0.000 2.505 300 H HA 0.301 4.863 4.556 0.011 0.000 0.338 300 H C -0.954 174.391 175.328 0.028 0.000 1.057 300 H CA -0.808 55.266 56.048 0.043 0.000 1.202 300 H CB 2.779 32.554 29.762 0.023 0.000 1.466 300 H HN 0.249 nan 8.280 nan 0.000 0.499 301 L N 5.343 126.626 121.223 0.099 0.000 2.290 301 L HA 0.277 4.623 4.340 0.011 0.000 0.284 301 L C -0.258 176.654 176.870 0.069 0.000 1.078 301 L CA -0.219 54.661 54.840 0.067 0.000 0.815 301 L CB 0.366 42.447 42.059 0.038 0.000 1.162 301 L HN 0.448 nan 8.230 nan 0.000 0.435 302 V N 3.010 122.956 119.914 0.053 0.000 3.141 302 V HA 0.595 4.721 4.120 0.011 0.000 0.312 302 V C -0.070 176.039 176.094 0.025 0.000 1.157 302 V CA -1.216 61.107 62.300 0.038 0.000 1.041 302 V CB 1.626 33.468 31.823 0.031 0.000 1.071 302 V HN 0.612 nan 8.190 nan 0.000 0.441 303 L N 0.000 121.234 121.223 0.018 0.000 2.949 303 L HA 0.000 4.346 4.340 0.011 0.000 0.249 303 L CA 0.000 54.848 54.840 0.014 0.000 0.813 303 L CB 0.000 42.066 42.059 0.011 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502