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 1y0l_1_E DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 L N 4.403 125.642 121.223 0.027 0.000 2.410 2 L HA 0.358 4.698 4.340 0.000 0.000 0.273 2 L C -1.313 175.568 176.870 0.017 0.000 1.152 2 L CA 0.265 55.109 54.840 0.006 0.000 0.855 2 L CB 1.180 43.221 42.059 -0.030 0.000 1.129 2 L HN 0.351 nan 8.230 nan 0.000 0.463 3 V N 6.121 126.042 119.914 0.012 0.000 2.444 3 V HA 0.422 4.542 4.120 0.000 0.000 0.294 3 V C -0.366 175.740 176.094 0.020 0.000 1.022 3 V CA -0.733 61.582 62.300 0.025 0.000 0.850 3 V CB 1.781 33.620 31.823 0.027 0.000 0.992 3 V HN 0.538 nan 8.190 nan 0.000 0.426 4 V N 4.207 124.139 119.914 0.030 0.000 2.394 4 V HA 0.530 4.650 4.120 0.000 0.000 0.282 4 V C 0.313 176.434 176.094 0.046 0.000 1.031 4 V CA -0.093 62.221 62.300 0.024 0.000 0.881 4 V CB 1.907 33.735 31.823 0.009 0.000 0.982 4 V HN 0.967 nan 8.190 nan 0.000 0.451 5 T N 5.549 120.127 114.554 0.040 0.000 2.856 5 T HA 0.620 4.970 4.350 0.000 0.000 0.283 5 T C -0.603 174.134 174.700 0.061 0.000 1.008 5 T CA -0.608 61.524 62.100 0.053 0.000 0.997 5 T CB 1.722 70.618 68.868 0.046 0.000 0.992 5 T HN 0.691 nan 8.240 nan 0.000 0.454 6 Q N 1.087 120.930 119.800 0.072 0.000 2.451 6 Q HA 0.370 4.710 4.340 0.000 0.000 0.281 6 Q C -0.655 175.392 176.000 0.079 0.000 1.099 6 Q CA -1.293 54.566 55.803 0.093 0.000 0.806 6 Q CB 1.896 30.696 28.738 0.104 0.000 1.419 6 Q HN 0.618 nan 8.270 nan 0.000 0.427 7 E N 0.580 120.831 120.200 0.086 0.000 2.373 7 E HA 0.086 4.436 4.350 0.000 0.000 0.267 7 E C -0.156 176.478 176.600 0.057 0.000 1.032 7 E CA 0.078 56.516 56.400 0.063 0.000 0.889 7 E CB 1.009 30.744 29.700 0.058 0.000 0.984 7 E HN 0.494 nan 8.360 nan 0.000 0.425 8 S N 0.938 116.664 115.700 0.044 0.000 2.368 8 S HA 0.032 4.502 4.470 0.000 0.000 0.224 8 S C 0.741 175.363 174.600 0.037 0.000 1.029 8 S CA 1.258 59.479 58.200 0.036 0.000 0.988 8 S CB -0.007 63.212 63.200 0.032 0.000 0.838 8 S HN 0.784 nan 8.310 nan 0.000 0.462 12 T N 0.121 114.703 114.554 0.047 0.000 2.861 12 T HA 0.674 5.024 4.350 0.000 0.000 0.287 12 T C -0.629 174.092 174.700 0.035 0.000 1.003 12 T CA -0.560 61.578 62.100 0.064 0.000 0.977 12 T CB 2.348 71.269 68.868 0.090 0.000 0.996 12 T HN 0.624 nan 8.240 nan 0.000 0.448 13 T N 0.926 115.496 114.554 0.028 0.000 2.864 13 T HA 0.623 4.973 4.350 0.000 0.000 0.299 13 T C -0.799 173.900 174.700 -0.002 0.000 1.166 13 T CA -0.503 61.597 62.100 -0.001 0.000 1.007 13 T CB 1.437 70.285 68.868 -0.034 0.000 1.219 13 T HN 0.497 nan 8.240 nan 0.000 0.506 14 S N 3.012 118.703 115.700 -0.015 0.000 2.654 14 S HA 0.596 5.066 4.470 0.000 0.000 0.283 14 S C -2.565 172.012 174.600 -0.038 0.000 1.180 14 S CA -1.029 57.158 58.200 -0.023 0.000 1.021 14 S CB 1.190 64.379 63.200 -0.018 0.000 1.018 14 S HN 0.572 nan 8.310 nan 0.000 0.532 15 P HA 0.175 nan 4.420 nan 0.000 0.266 15 P C 0.978 178.250 177.300 -0.046 0.000 1.195 15 P CA 1.076 64.148 63.100 -0.047 0.000 0.768 15 P CB 0.205 31.876 31.700 -0.048 0.000 0.838 16 G N 1.416 110.185 108.800 -0.052 0.000 2.304 16 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 16 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 16 G C 0.346 175.211 174.900 -0.058 0.000 1.014 16 G CA -0.048 45.021 45.100 -0.051 0.000 0.619 16 G HN 0.548 nan 8.290 nan 0.000 0.525 17 E N 0.378 120.543 120.200 -0.059 0.000 2.397 17 E HA 0.514 4.864 4.350 0.000 0.000 0.254 17 E C -0.081 176.468 176.600 -0.085 0.000 1.231 17 E CA 0.341 56.705 56.400 -0.061 0.000 0.954 17 E CB 0.469 30.139 29.700 -0.051 0.000 1.024 17 E HN 0.139 nan 8.360 nan 0.000 0.481 18 T N 0.810 115.313 114.554 -0.085 0.000 2.797 18 T HA 0.436 4.786 4.350 0.000 0.000 0.279 18 T C -1.203 173.431 174.700 -0.110 0.000 0.991 18 T CA -0.518 61.516 62.100 -0.110 0.000 0.979 18 T CB 1.285 70.095 68.868 -0.096 0.000 0.943 18 T HN 0.154 nan 8.240 nan 0.000 0.444 19 V N 3.220 123.046 119.914 -0.147 0.000 2.876 19 V HA 0.768 4.888 4.120 0.000 0.000 0.312 19 V C -0.939 175.050 176.094 -0.175 0.000 1.085 19 V CA -0.314 61.903 62.300 -0.138 0.000 0.945 19 V CB 2.603 34.345 31.823 -0.135 0.000 1.017 19 V HN 0.943 nan 8.190 nan 0.000 0.428 20 T N 7.082 121.553 114.554 -0.138 0.000 2.841 20 T HA 0.672 5.022 4.350 0.000 0.000 0.285 20 T C -1.065 173.564 174.700 -0.119 0.000 0.991 20 T CA -0.267 61.744 62.100 -0.149 0.000 0.966 20 T CB 1.237 70.047 68.868 -0.098 0.000 0.962 20 T HN 0.418 nan 8.240 nan 0.000 0.438 21 L N 3.568 124.688 121.223 -0.170 0.000 2.317 21 L HA 0.663 5.003 4.340 0.000 0.000 0.281 21 L C 0.933 177.861 176.870 0.095 0.000 1.024 21 L CA -0.421 54.388 54.840 -0.053 0.000 0.810 21 L CB 1.628 43.618 42.059 -0.115 0.000 1.240 21 L HN 0.806 nan 8.230 nan 0.000 0.427 22 T N -1.380 113.300 114.554 0.210 0.000 2.950 22 T HA 0.665 5.015 4.350 0.000 0.000 0.288 22 T C -0.648 174.248 174.700 0.327 0.000 1.035 22 T CA -0.773 61.486 62.100 0.266 0.000 1.028 22 T CB 1.734 70.685 68.868 0.139 0.000 1.109 22 T HN 0.637 nan 8.240 nan 0.000 0.514 23 c N 3.098 121.855 118.600 0.262 0.000 2.446 23 c HA 0.788 5.358 4.570 0.000 0.000 0.329 23 c C -0.425 173.710 174.090 0.076 0.000 1.166 23 c CA -0.679 55.722 56.329 0.120 0.000 1.341 23 c CB -0.101 42.414 42.510 0.009 0.000 1.970 23 c HN 1.218 nan 8.230 nan 0.000 0.452 24 R N 3.745 124.274 120.500 0.048 0.000 2.740 24 R HA 0.792 5.132 4.340 0.000 0.000 0.282 24 R C -0.690 175.619 176.300 0.014 0.000 0.969 24 R CA -0.289 55.831 56.100 0.034 0.000 0.918 24 R CB 1.705 32.028 30.300 0.038 0.000 1.175 24 R HN 0.571 nan 8.270 nan 0.000 0.464 25 S N 0.550 116.253 115.700 0.005 0.000 2.541 25 S HA 0.123 4.593 4.470 0.000 0.000 0.283 25 S C 0.494 175.093 174.600 -0.001 0.000 1.196 25 S CA -0.615 57.581 58.200 -0.007 0.000 1.062 25 S CB 1.103 64.290 63.200 -0.021 0.000 1.009 25 S HN 0.719 nan 8.310 nan 0.000 0.502 26 S N 2.939 118.638 115.700 -0.002 0.000 2.871 26 S HA 0.374 4.844 4.470 0.000 0.000 0.254 26 S C -0.165 174.433 174.600 -0.003 0.000 1.088 26 S CA -0.505 57.696 58.200 0.002 0.000 1.166 26 S CB -0.709 62.495 63.200 0.006 0.000 0.826 26 S HN 0.492 nan 8.310 nan 0.000 0.471 27 V N 1.564 121.476 119.914 -0.003 0.000 2.777 27 V HA 0.626 4.746 4.120 0.000 0.000 0.306 27 V C 0.047 176.130 176.094 -0.018 0.000 1.112 27 V CA -0.388 61.906 62.300 -0.011 0.000 0.917 27 V CB 2.207 34.036 31.823 0.010 0.000 1.018 27 V HN 0.667 nan 8.190 nan 0.000 0.426 28 T N -0.294 114.233 114.554 -0.046 0.000 2.910 28 T HA 0.347 4.697 4.350 0.000 0.000 0.287 28 T C 1.054 175.691 174.700 -0.106 0.000 1.050 28 T CA 0.136 62.199 62.100 -0.061 0.000 1.011 28 T CB 1.713 70.540 68.868 -0.069 0.000 1.195 28 T HN 0.494 nan 8.240 nan 0.000 0.540 29 T N 1.507 115.993 114.554 -0.113 0.000 2.759 29 T HA -0.122 4.228 4.350 0.000 0.000 0.269 29 T C 2.108 176.547 174.700 -0.434 0.000 1.042 29 T CA 1.942 63.945 62.100 -0.161 0.000 1.140 29 T CB -0.685 68.130 68.868 -0.088 0.000 0.864 29 T HN 0.885 nan 8.240 nan 0.000 0.455 30 S N 1.185 116.625 115.700 -0.432 0.000 2.603 30 S HA 0.030 4.500 4.470 0.000 0.000 0.229 30 S C 1.461 175.629 174.600 -0.721 0.000 0.972 30 S CA 0.578 58.360 58.200 -0.697 0.000 0.935 30 S CB -0.619 62.431 63.200 -0.250 0.000 0.769 30 S HN 0.549 nan 8.310 nan 0.000 0.536 31 N N 0.047 118.492 118.700 -0.425 0.000 2.422 31 N HA 0.128 4.868 4.740 0.000 0.000 0.181 31 N C -0.820 174.685 175.510 -0.009 0.000 1.080 31 N CA 0.054 53.023 53.050 -0.135 0.000 0.893 31 N CB -0.203 38.238 38.487 -0.078 0.000 0.973 31 N HN 0.331 nan 8.380 nan 0.000 0.456 32 Y N -0.481 119.858 120.300 0.064 0.000 3.108 32 Y HA -0.282 4.268 4.550 0.000 0.000 0.208 32 Y C 0.575 176.495 175.900 0.033 0.000 1.245 32 Y CA -0.320 57.802 58.100 0.037 0.000 1.171 32 Y CB -2.695 35.761 38.460 -0.006 0.000 1.331 32 Y HN 0.020 nan 8.280 nan 0.000 0.534 33 A N 0.398 123.285 122.820 0.113 0.000 2.598 33 A HA 0.312 4.632 4.320 0.000 0.000 0.239 33 A C 0.866 178.511 177.584 0.101 0.000 1.032 33 A CA 1.410 53.484 52.037 0.062 0.000 0.760 33 A CB 0.216 19.274 19.000 0.097 0.000 0.946 33 A HN 0.563 nan 8.150 nan 0.000 0.512 34 T N 2.075 116.613 114.554 -0.027 0.000 2.903 34 T HA 0.612 4.962 4.350 0.000 0.000 0.299 34 T C -1.551 173.113 174.700 -0.060 0.000 1.093 34 T CA -0.397 61.746 62.100 0.072 0.000 1.002 34 T CB 0.496 69.397 68.868 0.056 0.000 1.127 34 T HN 0.617 nan 8.240 nan 0.000 0.488 35 W N 2.175 123.576 121.300 0.169 0.000 2.819 35 W HA 0.730 5.390 4.660 0.000 0.000 0.337 35 W C -1.090 175.583 176.519 0.257 0.000 1.077 35 W CA -0.601 56.888 57.345 0.240 0.000 1.226 35 W CB 1.826 31.433 29.460 0.245 0.000 1.419 35 W HN 0.431 nan 8.180 nan 0.000 0.502 36 V N 2.244 122.493 119.914 0.558 0.000 2.656 36 V HA 0.397 4.517 4.120 0.000 0.000 0.307 36 V C -0.542 175.816 176.094 0.440 0.000 1.051 36 V CA -1.202 61.371 62.300 0.455 0.000 0.893 36 V CB 1.713 33.816 31.823 0.466 0.000 0.999 36 V HN 0.532 nan 8.190 nan 0.000 0.426 37 Q N 2.864 122.803 119.800 0.232 0.000 2.293 37 Q HA 0.483 4.823 4.340 0.000 0.000 0.261 37 Q C -0.793 175.159 176.000 -0.080 0.000 0.960 37 Q CA -0.443 55.318 55.803 -0.070 0.000 0.882 37 Q CB 1.807 30.441 28.738 -0.175 0.000 1.275 37 Q HN 0.844 nan 8.270 nan 0.000 0.445 38 E N 4.208 124.278 120.200 -0.216 0.000 2.155 38 E HA 0.296 4.646 4.350 0.000 0.000 0.264 38 E C -1.203 175.171 176.600 -0.376 0.000 0.886 38 E CA -0.427 55.710 56.400 -0.438 0.000 0.752 38 E CB 1.047 30.517 29.700 -0.383 0.000 1.133 38 E HN 0.442 nan 8.360 nan 0.000 0.414 39 K N 4.009 124.191 120.400 -0.364 0.000 2.185 39 K HA 0.440 4.760 4.320 0.000 0.000 0.240 39 K C -2.529 173.911 176.600 -0.266 0.000 0.983 39 K CA -2.220 53.919 56.287 -0.247 0.000 0.873 39 K CB 1.342 33.743 32.500 -0.166 0.000 1.118 39 K HN 0.363 nan 8.250 nan 0.000 0.441 40 P HA -0.141 nan 4.420 nan 0.000 0.263 40 P C -0.901 176.269 177.300 -0.217 0.000 1.168 40 P CA 0.998 63.976 63.100 -0.203 0.000 0.759 40 P CB 0.234 31.856 31.700 -0.130 0.000 0.782 41 D N 1.171 121.391 120.400 -0.300 0.000 3.027 41 D HA -0.141 4.499 4.640 0.000 0.000 0.219 41 D C -0.406 175.802 176.300 -0.152 0.000 1.110 41 D CA 0.465 54.340 54.000 -0.209 0.000 0.841 41 D CB -2.158 38.600 40.800 -0.070 0.000 1.096 41 D HN 0.736 nan 8.370 nan 0.000 0.435 42 H N -1.624 117.391 119.070 -0.091 0.000 2.604 42 H HA -0.195 4.361 4.556 0.000 0.000 0.321 42 H C 0.127 175.396 175.328 -0.099 0.000 1.132 42 H CA 0.811 56.805 56.048 -0.089 0.000 1.129 42 H CB -1.588 28.270 29.762 0.160 0.000 1.526 42 H HN 0.340 nan 8.280 nan 0.000 0.415 43 L N 1.430 122.503 121.223 -0.250 0.000 2.283 43 L HA 0.380 4.720 4.340 0.000 0.000 0.281 43 L C -0.012 176.710 176.870 -0.246 0.000 1.033 43 L CA -0.437 54.334 54.840 -0.115 0.000 0.848 43 L CB 0.250 42.252 42.059 -0.094 0.000 1.226 43 L HN 0.093 nan 8.230 nan 0.000 0.429 44 F N 0.979 120.941 119.950 0.020 0.000 2.397 44 F HA 0.589 5.116 4.527 0.000 0.000 0.331 44 F C 0.690 176.503 175.800 0.020 0.000 1.090 44 F CA -0.438 57.575 58.000 0.022 0.000 1.065 44 F CB 2.010 41.018 39.000 0.014 0.000 1.184 44 F HN 0.204 nan 8.300 nan 0.000 0.499 45 T N 1.031 115.702 114.554 0.195 0.000 2.952 45 T HA 0.527 4.877 4.350 0.000 0.000 0.305 45 T C -0.133 174.649 174.700 0.137 0.000 1.064 45 T CA -0.921 61.248 62.100 0.116 0.000 1.008 45 T CB 1.670 70.558 68.868 0.033 0.000 1.078 45 T HN 0.872 nan 8.240 nan 0.000 0.459 46 G N 1.516 110.385 108.800 0.116 0.000 2.380 46 G HA2 0.524 4.484 3.960 0.000 0.000 0.262 46 G HA3 0.524 4.484 3.960 0.000 0.000 0.262 46 G C 0.467 175.423 174.900 0.095 0.000 1.243 46 G CA -0.373 44.806 45.100 0.133 0.000 0.865 46 G HN 0.730 nan 8.290 nan 0.000 0.513 47 L N 1.923 123.231 121.223 0.141 0.000 2.515 47 L HA 0.381 4.721 4.340 0.000 0.000 0.202 47 L C 0.248 177.182 176.870 0.108 0.000 1.056 47 L CA 0.305 55.183 54.840 0.064 0.000 0.847 47 L CB 0.138 42.227 42.059 0.049 0.000 1.131 47 L HN 0.303 nan 8.230 nan 0.000 0.484 48 I N -0.334 120.372 120.570 0.226 0.000 2.647 48 I HA 0.561 4.731 4.170 0.000 0.000 0.295 48 I C -0.160 176.097 176.117 0.234 0.000 1.078 48 I CA -0.311 61.130 61.300 0.234 0.000 1.048 48 I CB 1.598 39.790 38.000 0.320 0.000 1.239 48 I HN -0.038 nan 8.210 nan 0.000 0.421 49 G N 1.416 110.317 108.800 0.169 0.000 2.619 49 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 49 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 49 G C 0.246 175.228 174.900 0.137 0.000 1.334 49 G CA -0.258 44.922 45.100 0.133 0.000 0.934 49 G HN 1.028 nan 8.290 nan 0.000 0.476 50 G N -0.291 108.597 108.800 0.146 0.000 2.341 50 G HA2 0.005 3.965 3.960 0.000 0.000 0.292 50 G HA3 0.005 3.965 3.960 0.000 0.000 0.292 50 G C 1.127 176.129 174.900 0.171 0.000 1.021 50 G CA 1.389 46.600 45.100 0.185 0.000 0.905 50 G HN 2.067 nan 8.290 nan 0.000 0.508 51 T N -1.847 112.820 114.554 0.189 0.000 12.655 51 T HA -0.405 3.945 4.350 0.000 0.000 0.417 51 T C 1.327 176.137 174.700 0.183 0.000 1.457 51 T CA 2.684 64.898 62.100 0.190 0.000 2.398 51 T CB -1.341 67.605 68.868 0.128 0.000 2.819 51 T HN 1.943 nan 8.240 nan 0.000 0.750 52 N N 0.541 119.321 118.700 0.133 0.000 2.240 52 N HA 0.408 5.148 4.740 0.000 0.000 0.240 52 N C -0.789 174.772 175.510 0.086 0.000 1.277 52 N CA -0.419 52.691 53.050 0.100 0.000 0.873 52 N CB 0.603 39.134 38.487 0.072 0.000 1.222 52 N HN 0.217 nan 8.380 nan 0.000 0.507 53 K N 0.806 121.264 120.400 0.097 0.000 2.240 53 K HA 0.345 4.665 4.320 0.000 0.000 0.271 53 K C -0.390 176.257 176.600 0.079 0.000 1.018 53 K CA -0.508 55.824 56.287 0.076 0.000 0.874 53 K CB 1.502 34.041 32.500 0.065 0.000 1.098 53 K HN 0.156 nan 8.250 nan 0.000 0.458 54 R N 1.829 122.368 120.500 0.065 0.000 2.490 54 R HA 0.430 4.770 4.340 0.000 0.000 0.280 54 R C -0.521 175.805 176.300 0.043 0.000 1.077 54 R CA -0.137 55.998 56.100 0.059 0.000 1.065 54 R CB 0.679 31.013 30.300 0.057 0.000 1.003 54 R HN 0.755 nan 8.270 nan 0.000 0.470 55 A N 5.763 128.603 122.820 0.034 0.000 2.322 55 A HA 0.416 4.736 4.320 0.000 0.000 0.269 55 A C -2.127 175.464 177.584 0.011 0.000 1.094 55 A CA -1.608 50.444 52.037 0.024 0.000 0.807 55 A CB 0.062 19.078 19.000 0.026 0.000 1.047 55 A HN 0.648 nan 8.150 nan 0.000 0.487 56 P HA 0.173 nan 4.420 nan 0.000 0.265 56 P C 0.830 178.130 177.300 0.000 0.000 1.193 56 P CA 1.615 64.719 63.100 0.007 0.000 0.765 56 P CB 0.615 32.318 31.700 0.006 0.000 0.823 57 G N 1.227 110.028 108.800 0.002 0.000 2.176 57 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 57 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 57 G C -0.087 174.805 174.900 -0.014 0.000 0.979 57 G CA -0.122 44.976 45.100 -0.003 0.000 0.641 57 G HN 0.540 nan 8.290 nan 0.000 0.530 58 V N 3.488 123.390 119.914 -0.020 0.000 2.383 58 V HA 0.454 4.574 4.120 0.000 0.000 0.275 58 V C -1.073 175.039 176.094 0.030 0.000 1.036 58 V CA -1.480 60.788 62.300 -0.054 0.000 0.889 58 V CB 1.432 33.191 31.823 -0.106 0.000 0.985 58 V HN 0.262 nan 8.190 nan 0.000 0.459 59 P HA 0.011 nan 4.420 nan 0.000 0.266 59 P C 0.597 178.014 177.300 0.195 0.000 1.193 59 P CA 0.030 63.222 63.100 0.153 0.000 0.770 59 P CB 0.944 32.766 31.700 0.204 0.000 0.836 60 A N 3.566 126.456 122.820 0.116 0.000 2.225 60 A HA -0.168 4.152 4.320 0.000 0.000 0.215 60 A C 2.191 179.822 177.584 0.078 0.000 1.164 60 A CA 0.953 53.044 52.037 0.090 0.000 0.710 60 A CB -0.841 18.188 19.000 0.047 0.000 0.780 60 A HN 0.514 nan 8.150 nan 0.000 0.473 61 R N -1.753 118.798 120.500 0.084 0.000 2.193 61 R HA -0.004 4.336 4.340 0.000 0.000 0.229 61 R C -0.586 175.612 176.300 -0.170 0.000 1.110 61 R CA 0.436 56.502 56.100 -0.057 0.000 0.988 61 R CB -0.127 30.102 30.300 -0.118 0.000 0.871 61 R HN 0.493 nan 8.270 nan 0.000 0.458 62 F N 0.014 119.934 119.950 -0.049 0.000 2.404 62 F HA 0.262 4.789 4.527 0.000 0.000 0.339 62 F C 0.446 176.200 175.800 -0.077 0.000 1.105 62 F CA -0.434 57.518 58.000 -0.080 0.000 1.087 62 F CB 1.713 40.684 39.000 -0.048 0.000 1.143 62 F HN -0.151 nan 8.300 nan 0.000 0.491 63 S N 1.046 116.765 115.700 0.031 0.000 2.547 63 S HA 0.887 5.357 4.470 0.000 0.000 0.270 63 S C -0.811 173.752 174.600 -0.062 0.000 1.150 63 S CA -0.801 57.400 58.200 0.002 0.000 0.850 63 S CB 1.556 64.747 63.200 -0.016 0.000 1.118 63 S HN 0.946 nan 8.310 nan 0.000 0.461 64 G N 0.185 108.975 108.800 -0.017 0.000 2.537 64 G HA2 0.866 4.826 3.960 0.000 0.000 0.308 64 G HA3 0.866 4.826 3.960 0.000 0.000 0.308 64 G C -0.602 174.319 174.900 0.036 0.000 1.237 64 G CA -0.371 44.723 45.100 -0.010 0.000 0.968 64 G HN 1.955 nan 8.290 nan 0.000 0.481 65 S N -1.085 114.655 115.700 0.067 0.000 2.663 65 S HA 0.485 4.955 4.470 0.000 0.000 0.264 65 S C -1.623 173.028 174.600 0.086 0.000 1.112 65 S CA -0.913 57.325 58.200 0.064 0.000 0.823 65 S CB 0.632 63.849 63.200 0.028 0.000 1.111 65 S HN 0.654 nan 8.310 nan 0.000 0.476 66 L N 1.233 122.494 121.223 0.064 0.000 2.296 66 L HA 0.624 4.964 4.340 0.000 0.000 0.286 66 L C -0.990 175.906 176.870 0.044 0.000 1.023 66 L CA -0.690 54.187 54.840 0.062 0.000 0.812 66 L CB 1.188 43.273 42.059 0.045 0.000 1.223 66 L HN 0.607 nan 8.230 nan 0.000 0.421 67 I N 2.968 123.566 120.570 0.047 0.000 2.439 67 I HA 0.441 4.611 4.170 0.000 0.000 0.285 67 I C 0.857 176.993 176.117 0.032 0.000 1.021 67 I CA -0.211 61.108 61.300 0.033 0.000 1.091 67 I CB 1.616 39.634 38.000 0.029 0.000 1.242 67 I HN 0.854 nan 8.210 nan 0.000 0.439 68 G N 6.059 114.873 108.800 0.023 0.000 2.591 68 G HA2 -0.282 3.678 3.960 0.000 0.000 0.298 68 G HA3 -0.282 3.678 3.960 0.000 0.000 0.298 68 G C 0.283 175.196 174.900 0.022 0.000 1.195 68 G CA 0.437 45.549 45.100 0.020 0.000 0.989 68 G HN 0.618 nan 8.290 nan 0.000 0.551 69 D N 1.938 122.352 120.400 0.024 0.000 2.363 69 D HA 0.222 4.862 4.640 0.000 0.000 0.214 69 D C 1.408 177.726 176.300 0.030 0.000 1.093 69 D CA 0.398 54.411 54.000 0.021 0.000 0.837 69 D CB 0.322 41.132 40.800 0.016 0.000 0.948 69 D HN 0.459 nan 8.370 nan 0.000 0.507 70 R N 0.176 120.703 120.500 0.046 0.000 2.902 70 R HA 0.767 5.107 4.340 0.000 0.000 0.258 70 R C -0.343 176.015 176.300 0.097 0.000 1.071 70 R CA -0.876 55.265 56.100 0.069 0.000 1.024 70 R CB 1.578 31.928 30.300 0.082 0.000 1.184 70 R HN -0.117 nan 8.270 nan 0.000 0.492 71 A N 0.622 123.528 122.820 0.143 0.000 2.295 71 A HA 0.808 5.128 4.320 0.000 0.000 0.318 71 A C -0.841 176.949 177.584 0.343 0.000 1.134 71 A CA -0.384 51.786 52.037 0.222 0.000 0.827 71 A CB 1.228 20.362 19.000 0.224 0.000 1.136 71 A HN 0.735 nan 8.150 nan 0.000 0.493 72 A N 0.523 123.541 122.820 0.329 0.000 2.539 72 A HA 0.695 5.015 4.320 0.000 0.000 0.296 72 A C -1.556 175.957 177.584 -0.118 0.000 1.073 72 A CA -0.435 51.720 52.037 0.196 0.000 0.700 72 A CB 1.375 20.410 19.000 0.059 0.000 1.296 72 A HN 1.721 nan 8.150 nan 0.000 0.405 73 L N 0.978 121.862 121.223 -0.564 0.000 2.349 73 L HA 0.745 5.085 4.340 0.000 0.000 0.278 73 L C -0.586 175.985 176.870 -0.497 0.000 0.996 73 L CA 0.341 54.662 54.840 -0.864 0.000 0.825 73 L CB 1.919 42.937 42.059 -1.735 0.000 1.243 73 L HN 0.638 nan 8.230 nan 0.000 0.412 74 T N 6.397 120.747 114.554 -0.340 0.000 2.797 74 T HA 0.636 4.986 4.350 0.000 0.000 0.279 74 T C -0.275 174.222 174.700 -0.338 0.000 0.991 74 T CA -0.155 61.776 62.100 -0.281 0.000 0.979 74 T CB 0.984 69.744 68.868 -0.180 0.000 0.943 74 T HN 0.427 nan 8.240 nan 0.000 0.444 75 I N 3.506 123.838 120.570 -0.396 0.000 2.389 75 I HA 0.357 4.527 4.170 0.000 0.000 0.288 75 I C 0.633 176.542 176.117 -0.347 0.000 0.999 75 I CA -0.845 60.133 61.300 -0.537 0.000 1.129 75 I CB 1.784 39.378 38.000 -0.677 0.000 1.288 75 I HN 0.625 nan 8.210 nan 0.000 0.444 76 T N 1.324 115.700 114.554 -0.297 0.000 2.867 76 T HA 0.575 4.925 4.350 0.000 0.000 0.282 76 T C 0.754 175.353 174.700 -0.169 0.000 1.000 76 T CA -0.164 61.823 62.100 -0.188 0.000 1.042 76 T CB 1.665 70.453 68.868 -0.133 0.000 0.973 76 T HN 1.055 nan 8.240 nan 0.000 0.465 77 G N 1.652 110.378 108.800 -0.124 0.000 2.350 77 G HA2 0.125 4.085 3.960 0.000 0.000 0.298 77 G HA3 0.125 4.085 3.960 0.000 0.000 0.298 77 G C 0.400 175.233 174.900 -0.111 0.000 1.037 77 G CA -0.160 44.881 45.100 -0.097 0.000 1.074 77 G HN 1.603 nan 8.290 nan 0.000 0.511 78 A N -0.281 122.462 122.820 -0.129 0.000 2.587 78 A HA 0.463 4.783 4.320 0.000 0.000 0.235 78 A C 0.725 178.265 177.584 -0.074 0.000 1.044 78 A CA 0.960 52.921 52.037 -0.126 0.000 0.754 78 A CB 0.258 19.190 19.000 -0.113 0.000 0.968 78 A HN 0.787 nan 8.150 nan 0.000 0.509 79 Q N 0.152 119.922 119.800 -0.050 0.000 2.416 79 Q HA 0.415 4.755 4.340 0.000 0.000 0.279 79 Q C 1.217 177.213 176.000 -0.007 0.000 1.101 79 Q CA -0.108 55.681 55.803 -0.022 0.000 0.830 79 Q CB 1.536 30.273 28.738 -0.002 0.000 1.402 79 Q HN 0.894 nan 8.270 nan 0.000 0.445 80 T N -2.338 112.206 114.554 -0.017 0.000 2.881 80 T HA -0.154 4.196 4.350 0.000 0.000 0.270 80 T C 0.942 175.645 174.700 0.005 0.000 1.068 80 T CA 1.481 63.569 62.100 -0.021 0.000 1.131 80 T CB -0.065 68.775 68.868 -0.046 0.000 0.871 80 T HN 0.522 nan 8.240 nan 0.000 0.479 81 E N 1.513 121.726 120.200 0.022 0.000 2.409 81 E HA -0.034 4.316 4.350 0.000 0.000 0.198 81 E C 1.486 178.145 176.600 0.098 0.000 1.024 81 E CA 0.817 57.244 56.400 0.045 0.000 0.861 81 E CB -0.231 29.500 29.700 0.052 0.000 0.788 81 E HN 0.605 nan 8.360 nan 0.000 0.521 82 D N 1.022 121.496 120.400 0.124 0.000 2.349 82 D HA -0.061 4.579 4.640 0.000 0.000 0.215 82 D C -0.079 176.365 176.300 0.239 0.000 1.016 82 D CA 0.204 54.345 54.000 0.236 0.000 0.870 82 D CB -0.172 40.729 40.800 0.168 0.000 0.917 82 D HN 0.454 nan 8.370 nan 0.000 0.524 83 E N 1.090 121.364 120.200 0.123 0.000 2.417 83 E HA 0.366 4.716 4.350 0.000 0.000 0.261 83 E C -0.024 176.619 176.600 0.071 0.000 1.000 83 E CA -0.172 56.291 56.400 0.106 0.000 0.919 83 E CB 1.006 30.728 29.700 0.038 0.000 0.955 83 E HN 0.023 nan 8.360 nan 0.000 0.455 84 A N 3.524 126.392 122.820 0.081 0.000 2.375 84 A HA 0.465 4.785 4.320 0.000 0.000 0.299 84 A C -1.489 176.038 177.584 -0.095 0.000 1.044 84 A CA -0.911 51.069 52.037 -0.096 0.000 0.585 84 A CB 0.658 19.476 19.000 -0.304 0.000 1.438 84 A HN 0.545 nan 8.150 nan 0.000 0.574 85 I N 0.705 121.134 120.570 -0.236 0.000 2.378 85 I HA 0.465 4.635 4.170 0.000 0.000 0.291 85 I C -1.475 174.470 176.117 -0.287 0.000 0.992 85 I CA -0.373 60.828 61.300 -0.165 0.000 1.154 85 I CB 1.427 39.346 38.000 -0.134 0.000 1.315 85 I HN 0.565 nan 8.210 nan 0.000 0.448 86 Y N 5.731 126.026 120.300 -0.009 0.000 2.331 86 Y HA 0.479 5.029 4.550 0.000 0.000 0.338 86 Y C -0.435 175.521 175.900 0.095 0.000 0.992 86 Y CA -0.532 57.680 58.100 0.187 0.000 1.121 86 Y CB 1.187 39.841 38.460 0.325 0.000 1.184 86 Y HN 0.302 nan 8.280 nan 0.000 0.469 87 F N 2.678 122.898 119.950 0.450 0.000 2.450 87 F HA 0.597 5.124 4.527 0.000 0.000 0.332 87 F C 0.238 176.117 175.800 0.133 0.000 1.093 87 F CA -1.008 57.175 58.000 0.306 0.000 1.003 87 F CB 1.154 40.334 39.000 0.300 0.000 1.151 87 F HN 0.587 nan 8.300 nan 0.000 0.474 88 c N 1.385 119.971 118.600 -0.024 0.000 2.562 88 c HA 1.019 5.589 4.570 0.000 0.000 0.332 88 c C -0.493 173.467 174.090 -0.216 0.000 1.201 88 c CA -0.776 55.165 56.329 -0.648 0.000 1.803 88 c CB 0.764 42.440 42.510 -1.390 0.000 2.328 88 c HN 1.117 nan 8.230 nan 0.000 0.500 89 A N 2.008 124.627 122.820 -0.335 0.000 2.547 89 A HA 0.806 5.126 4.320 0.000 0.000 0.297 89 A C -1.351 176.097 177.584 -0.227 0.000 1.056 89 A CA -0.516 51.325 52.037 -0.326 0.000 0.688 89 A CB 0.926 19.534 19.000 -0.653 0.000 1.282 89 A HN 1.036 nan 8.150 nan 0.000 0.400 90 L N 1.775 122.897 121.223 -0.169 0.000 2.362 90 L HA 0.492 4.832 4.340 0.000 0.000 0.271 90 L C -0.424 176.433 176.870 -0.021 0.000 1.002 90 L CA -0.549 54.248 54.840 -0.071 0.000 0.818 90 L CB 1.903 43.910 42.059 -0.087 0.000 1.298 90 L HN 0.860 nan 8.230 nan 0.000 0.420 91 W N 3.874 125.110 121.300 -0.107 0.000 2.316 91 W HA 0.166 4.826 4.660 0.000 0.000 0.311 91 W C -0.312 176.121 176.519 -0.143 0.000 1.217 91 W CA -0.140 57.150 57.345 -0.092 0.000 1.199 91 W CB 1.327 30.842 29.460 0.092 0.000 1.202 91 W HN 0.525 nan 8.180 nan 0.000 0.528 92 N N 4.136 122.248 118.700 -0.980 0.000 2.914 92 N HA 0.073 4.813 4.740 0.000 0.000 0.304 92 N C 0.472 175.450 175.510 -0.887 0.000 1.727 92 N CA 0.577 53.141 53.050 -0.810 0.000 0.986 92 N CB 0.444 38.412 38.487 -0.865 0.000 1.297 92 N HN 0.622 nan 8.380 nan 0.000 0.490 93 S N 2.175 117.448 115.700 -0.711 0.000 1.552 93 S HA -0.341 4.129 4.470 0.000 0.000 0.237 93 S C 0.660 175.149 174.600 -0.185 0.000 0.756 93 S CA 2.406 60.450 58.200 -0.259 0.000 1.349 93 S CB -1.493 61.624 63.200 -0.138 0.000 1.675 93 S HN 0.799 nan 8.310 nan 0.000 0.517 94 N N 1.305 119.727 118.700 -0.462 0.000 2.116 94 N HA 0.232 4.972 4.740 0.000 0.000 0.230 94 N C -0.142 175.170 175.510 -0.330 0.000 1.326 94 N CA 0.361 53.326 53.050 -0.141 0.000 0.867 94 N CB 0.315 38.824 38.487 0.038 0.000 1.174 94 N HN 0.932 nan 8.380 nan 0.000 0.506 95 H N -1.686 116.688 119.070 -1.160 0.000 3.042 95 H HA 0.444 5.000 4.556 0.000 0.000 0.346 95 H C -1.871 172.895 175.328 -0.937 0.000 1.294 95 H CA -1.001 54.566 56.048 -0.800 0.000 1.141 95 H CB 0.792 30.356 29.762 -0.330 0.000 1.872 95 H HN -0.004 nan 8.280 nan 0.000 0.541 96 L N 1.778 122.854 121.223 -0.245 0.000 2.325 96 L HA 0.503 4.843 4.340 0.000 0.000 0.279 96 L C -0.946 175.843 176.870 -0.135 0.000 1.054 96 L CA -0.478 54.297 54.840 -0.109 0.000 0.804 96 L CB 1.316 43.430 42.059 0.092 0.000 1.200 96 L HN 0.516 nan 8.230 nan 0.000 0.436 97 V N 5.348 125.137 119.914 -0.208 0.000 2.483 97 V HA 0.397 4.517 4.120 0.000 0.000 0.297 97 V C -0.350 175.665 176.094 -0.133 0.000 1.027 97 V CA -0.540 61.705 62.300 -0.092 0.000 0.855 97 V CB 1.212 32.995 31.823 -0.066 0.000 0.995 97 V HN 0.513 nan 8.190 nan 0.000 0.424 98 F N 2.333 122.291 119.950 0.013 0.000 2.371 98 F HA 0.669 5.196 4.527 0.000 0.000 0.329 98 F C 1.267 177.109 175.800 0.069 0.000 1.107 98 F CA 0.431 58.450 58.000 0.031 0.000 1.137 98 F CB 1.119 40.122 39.000 0.006 0.000 1.214 98 F HN 0.590 nan 8.300 nan 0.000 0.536 99 G N 0.288 109.283 108.800 0.325 0.000 2.543 99 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 99 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 99 G C 0.929 176.029 174.900 0.332 0.000 1.310 99 G CA -0.336 44.897 45.100 0.221 0.000 1.025 99 G HN 0.884 nan 8.290 nan 0.000 0.502 100 G N -1.626 107.303 108.800 0.215 0.000 2.744 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.211 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.211 100 G C 0.963 175.926 174.900 0.105 0.000 1.143 100 G CA 0.958 46.191 45.100 0.220 0.000 0.788 100 G HN 1.954 nan 8.290 nan 0.000 0.534 101 G N -1.474 107.259 108.800 -0.112 0.000 2.721 101 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 101 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 101 G C -0.525 174.224 174.900 -0.252 0.000 1.236 101 G CA -0.360 44.330 45.100 -0.685 0.000 0.786 101 G HN 0.594 nan 8.290 nan 0.000 0.616 102 T N 2.278 116.752 114.554 -0.133 0.000 2.812 102 T HA 0.523 4.873 4.350 0.000 0.000 0.282 102 T C 0.254 174.996 174.700 0.069 0.000 0.990 102 T CA -0.629 61.491 62.100 0.033 0.000 0.960 102 T CB 1.740 70.694 68.868 0.145 0.000 0.948 102 T HN 0.663 nan 8.240 nan 0.000 0.438 103 K N 3.153 123.587 120.400 0.056 0.000 2.285 103 K HA 0.389 4.709 4.320 0.000 0.000 0.286 103 K C -0.852 175.825 176.600 0.129 0.000 1.072 103 K CA -0.722 55.614 56.287 0.083 0.000 0.913 103 K CB 0.376 32.913 32.500 0.062 0.000 1.067 103 K HN 0.318 nan 8.250 nan 0.000 0.479 104 L N 4.612 125.950 121.223 0.192 0.000 2.257 104 L HA 0.288 4.628 4.340 0.000 0.000 0.290 104 L C -0.601 176.360 176.870 0.152 0.000 1.044 104 L CA 0.135 55.080 54.840 0.174 0.000 0.810 104 L CB 1.152 43.355 42.059 0.241 0.000 1.193 104 L HN 0.636 nan 8.230 nan 0.000 0.425 105 E N 4.330 124.609 120.200 0.132 0.000 2.179 105 E HA 0.424 4.774 4.350 0.000 0.000 0.275 105 E C -1.296 175.375 176.600 0.117 0.000 0.945 105 E CA -0.859 55.634 56.400 0.155 0.000 0.792 105 E CB 1.368 31.198 29.700 0.216 0.000 1.125 105 E HN 0.556 nan 8.360 nan 0.000 0.397 106 I N 4.397 125.018 120.570 0.085 0.000 2.339 106 I HA 0.182 4.352 4.170 0.000 0.000 0.290 106 I C 0.358 176.470 176.117 -0.009 0.000 0.994 106 I CA -0.339 60.976 61.300 0.026 0.000 1.191 106 I CB 1.324 39.315 38.000 -0.014 0.000 1.343 106 I HN 0.423 nan 8.210 nan 0.000 0.458 107 K N 6.318 126.721 120.400 0.004 0.000 2.355 107 K HA 0.401 4.721 4.320 0.000 0.000 0.270 107 K C -0.149 176.305 176.600 -0.243 0.000 1.003 107 K CA -0.127 56.130 56.287 -0.051 0.000 0.957 107 K CB 0.676 33.205 32.500 0.047 0.000 0.939 107 K HN 0.745 nan 8.250 nan 0.000 0.482 108 R N -0.473 119.735 120.500 -0.487 0.000 2.781 108 R HA 0.268 4.608 4.340 0.000 0.000 0.268 108 R C -1.019 175.099 176.300 -0.302 0.000 1.047 108 R CA -0.877 54.984 56.100 -0.399 0.000 0.925 108 R CB -0.026 29.981 30.300 -0.489 0.000 1.246 108 R HN 0.590 nan 8.270 nan 0.000 0.456 109 T N -1.096 113.369 114.554 -0.149 0.000 2.900 109 T HA 0.324 4.674 4.350 0.000 0.000 0.307 109 T C 0.473 175.224 174.700 0.086 0.000 1.065 109 T CA -0.782 61.309 62.100 -0.016 0.000 1.105 109 T CB 0.739 69.607 68.868 0.001 0.000 0.979 109 T HN 0.363 nan 8.240 nan 0.000 0.544 110 V N 1.927 121.950 119.914 0.182 0.000 2.599 110 V HA 0.433 4.553 4.120 0.000 0.000 0.300 110 V C 0.758 176.995 176.094 0.237 0.000 1.034 110 V CA 0.101 62.577 62.300 0.293 0.000 1.115 110 V CB -0.232 31.730 31.823 0.232 0.000 0.934 110 V HN 1.220 nan 8.190 nan 0.000 0.485 111 A N 4.939 127.940 122.820 0.302 0.000 2.357 111 A HA 0.824 5.144 4.320 0.000 0.000 0.295 111 A C 0.077 177.730 177.584 0.115 0.000 1.121 111 A CA -0.224 51.923 52.037 0.184 0.000 0.742 111 A CB 1.126 20.221 19.000 0.158 0.000 1.181 111 A HN 1.253 nan 8.150 nan 0.000 0.454 112 A N 4.373 127.218 122.820 0.042 0.000 2.407 112 A HA 0.702 5.022 4.320 0.000 0.000 0.248 112 A C -2.142 175.385 177.584 -0.095 0.000 1.082 112 A CA -1.136 50.840 52.037 -0.101 0.000 0.785 112 A CB -0.229 18.759 19.000 -0.020 0.000 1.020 112 A HN 0.624 nan 8.150 nan 0.000 0.489 113 P HA 0.257 nan 4.420 nan 0.000 0.279 113 P C -0.670 176.594 177.300 -0.060 0.000 1.252 113 P CA -0.322 62.755 63.100 -0.039 0.000 0.811 113 P CB 1.157 32.751 31.700 -0.176 0.000 1.035 114 S N 0.552 116.255 115.700 0.004 0.000 2.452 114 S HA 0.328 4.798 4.470 0.000 0.000 0.284 114 S C 0.141 174.585 174.600 -0.260 0.000 1.171 114 S CA -0.571 57.541 58.200 -0.146 0.000 1.064 114 S CB 0.462 63.666 63.200 0.006 0.000 0.967 114 S HN 0.191 nan 8.310 nan 0.000 0.484 115 V N 4.691 124.321 119.914 -0.472 0.000 2.427 115 V HA 0.590 4.710 4.120 0.000 0.000 0.286 115 V C -0.826 174.894 176.094 -0.623 0.000 1.034 115 V CA -0.527 61.553 62.300 -0.368 0.000 0.893 115 V CB 0.539 32.212 31.823 -0.249 0.000 0.982 115 V HN 0.749 nan 8.190 nan 0.000 0.452 116 F N 4.184 124.083 119.950 -0.085 0.000 2.565 116 F HA 0.662 5.189 4.527 0.000 0.000 0.313 116 F C -0.254 175.374 175.800 -0.288 0.000 1.091 116 F CA -0.667 57.200 58.000 -0.222 0.000 0.915 116 F CB 1.941 40.778 39.000 -0.272 0.000 1.208 116 F HN 0.317 nan 8.300 nan 0.000 0.453 117 I N 2.653 123.104 120.570 -0.197 0.000 2.509 117 I HA 0.575 4.745 4.170 0.000 0.000 0.293 117 I C -1.760 174.180 176.117 -0.294 0.000 1.020 117 I CA -0.712 60.556 61.300 -0.053 0.000 1.088 117 I CB 1.296 39.411 38.000 0.192 0.000 1.267 117 I HN 0.454 nan 8.210 nan 0.000 0.430 118 F N 8.199 128.277 119.950 0.214 0.000 2.477 118 F HA 0.529 5.056 4.527 0.000 0.000 0.335 118 F C -2.144 173.613 175.800 -0.071 0.000 1.130 118 F CA -2.192 55.832 58.000 0.040 0.000 0.948 118 F CB 1.379 40.403 39.000 0.039 0.000 1.154 118 F HN 0.259 nan 8.300 nan 0.000 0.439 119 P HA 0.186 nan 4.420 nan 0.000 0.274 119 P C -2.652 174.529 177.300 -0.199 0.000 1.237 119 P CA -1.495 61.304 63.100 -0.502 0.000 0.793 119 P CB 0.454 31.536 31.700 -1.031 0.000 0.977 120 P HA 0.023 nan 4.420 nan 0.000 0.271 120 P C 0.174 177.376 177.300 -0.163 0.000 1.216 120 P CA 0.119 63.081 63.100 -0.231 0.000 0.776 120 P CB 0.362 31.802 31.700 -0.433 0.000 0.881 121 S N 1.212 116.841 115.700 -0.118 0.000 2.593 121 S HA 0.090 4.560 4.470 0.000 0.000 0.269 121 S C 0.925 175.484 174.600 -0.068 0.000 1.334 121 S CA -0.421 57.731 58.200 -0.079 0.000 1.015 121 S CB 0.515 63.675 63.200 -0.067 0.000 0.912 121 S HN 0.394 nan 8.310 nan 0.000 0.541 122 D N 0.685 121.063 120.400 -0.038 0.000 2.144 122 D HA -0.118 4.522 4.640 0.000 0.000 0.200 122 D C 1.732 178.016 176.300 -0.026 0.000 0.978 122 D CA 1.205 55.194 54.000 -0.020 0.000 0.833 122 D CB -0.188 40.610 40.800 -0.004 0.000 0.961 122 D HN 0.842 nan 8.370 nan 0.000 0.470 123 E N 0.732 120.914 120.200 -0.031 0.000 2.085 123 E HA -0.239 4.111 4.350 0.000 0.000 0.194 123 E C 2.046 178.623 176.600 -0.038 0.000 0.994 123 E CA 1.040 57.422 56.400 -0.030 0.000 0.801 123 E CB 0.048 29.729 29.700 -0.032 0.000 0.743 123 E HN 0.271 nan 8.360 nan 0.000 0.453 124 Q N 0.292 120.059 119.800 -0.055 0.000 2.119 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 124 Q C 2.360 178.322 176.000 -0.064 0.000 0.972 124 Q CA 0.898 56.661 55.803 -0.065 0.000 0.847 124 Q CB -0.036 28.647 28.738 -0.091 0.000 0.903 124 Q HN 0.351 nan 8.270 nan 0.000 0.433 125 L N 0.614 121.798 121.223 -0.065 0.000 2.127 125 L HA -0.206 4.134 4.340 0.000 0.000 0.211 125 L C 2.340 179.199 176.870 -0.018 0.000 1.089 125 L CA 1.316 56.130 54.840 -0.045 0.000 0.757 125 L CB -0.363 41.686 42.059 -0.017 0.000 0.899 125 L HN 0.213 nan 8.230 nan 0.000 0.434 126 K N -0.131 120.260 120.400 -0.016 0.000 2.280 126 K HA -0.137 4.183 4.320 0.000 0.000 0.202 126 K C 2.102 178.696 176.600 -0.011 0.000 1.047 126 K CA 1.541 57.823 56.287 -0.009 0.000 0.942 126 K CB -0.120 32.374 32.500 -0.009 0.000 0.739 126 K HN 0.374 nan 8.250 nan 0.000 0.457 127 S N -0.856 114.832 115.700 -0.020 0.000 2.558 127 S HA 0.088 4.558 4.470 0.000 0.000 0.217 127 S C 1.385 175.975 174.600 -0.016 0.000 0.975 127 S CA 0.481 58.669 58.200 -0.019 0.000 0.912 127 S CB 0.330 63.514 63.200 -0.027 0.000 0.776 127 S HN 0.424 nan 8.310 nan 0.000 0.526 128 G N -0.074 108.718 108.800 -0.014 0.000 2.176 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 128 G C 0.149 175.041 174.900 -0.014 0.000 0.979 128 G CA 0.264 45.360 45.100 -0.006 0.000 0.641 128 G HN 0.694 nan 8.290 nan 0.000 0.530 129 T N 0.124 114.656 114.554 -0.036 0.000 2.924 129 T HA 0.806 5.156 4.350 0.000 0.000 0.291 129 T C -0.187 174.445 174.700 -0.113 0.000 1.045 129 T CA 0.327 62.393 62.100 -0.057 0.000 1.015 129 T CB 2.082 70.918 68.868 -0.054 0.000 1.103 129 T HN 1.507 nan 8.240 nan 0.000 0.496 130 A N 1.486 124.210 122.820 -0.160 0.000 2.353 130 A HA 0.710 5.030 4.320 0.000 0.000 0.299 130 A C -0.407 177.011 177.584 -0.277 0.000 1.089 130 A CA -0.669 51.176 52.037 -0.320 0.000 0.736 130 A CB 1.170 19.828 19.000 -0.569 0.000 1.195 130 A HN 0.619 nan 8.150 nan 0.000 0.447 131 S N 1.074 116.624 115.700 -0.250 0.000 2.449 131 S HA 0.570 5.040 4.470 0.000 0.000 0.310 131 S C -0.356 174.141 174.600 -0.171 0.000 1.096 131 S CA -0.440 57.652 58.200 -0.180 0.000 1.095 131 S CB 1.314 64.448 63.200 -0.109 0.000 1.007 131 S HN 0.631 nan 8.310 nan 0.000 0.474 132 V N 4.225 124.035 119.914 -0.173 0.000 2.384 132 V HA 0.496 4.616 4.120 0.000 0.000 0.287 132 V C -0.236 175.940 176.094 0.137 0.000 1.020 132 V CA -0.677 61.597 62.300 -0.042 0.000 0.850 132 V CB 1.474 33.212 31.823 -0.143 0.000 0.987 132 V HN 0.632 nan 8.190 nan 0.000 0.436 133 V N 3.849 123.982 119.914 0.364 0.000 2.513 133 V HA 0.449 4.569 4.120 0.000 0.000 0.299 133 V C -0.174 176.325 176.094 0.674 0.000 1.035 133 V CA -0.472 62.124 62.300 0.493 0.000 0.889 133 V CB 1.840 33.853 31.823 0.316 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.440 134 c N 6.717 125.672 118.600 0.593 0.000 2.369 134 c HA 0.792 5.362 4.570 0.000 0.000 0.322 134 c C -0.644 173.621 174.090 0.292 0.000 1.258 134 c CA -0.613 55.907 56.329 0.319 0.000 1.487 134 c CB 0.487 42.940 42.510 -0.094 0.000 2.165 134 c HN 0.843 nan 8.230 nan 0.000 0.483 135 L N 6.634 128.056 121.223 0.331 0.000 2.313 135 L HA 0.759 5.099 4.340 0.000 0.000 0.283 135 L C -1.229 175.824 176.870 0.305 0.000 1.013 135 L CA -0.144 54.909 54.840 0.355 0.000 0.816 135 L CB 1.358 43.707 42.059 0.482 0.000 1.236 135 L HN 0.604 nan 8.230 nan 0.000 0.419 136 L N 5.369 126.741 121.223 0.249 0.000 2.295 136 L HA 0.510 4.850 4.340 0.000 0.000 0.281 136 L C -0.336 176.780 176.870 0.410 0.000 1.018 136 L CA -0.019 54.942 54.840 0.202 0.000 0.841 136 L CB 0.904 42.953 42.059 -0.015 0.000 1.218 136 L HN 0.602 nan 8.230 nan 0.000 0.424 137 N N 2.154 121.087 118.700 0.389 0.000 2.430 137 N HA 0.279 5.019 4.740 0.000 0.000 0.292 137 N C -0.493 175.204 175.510 0.312 0.000 1.051 137 N CA -0.457 52.807 53.050 0.357 0.000 0.917 137 N CB 0.682 39.395 38.487 0.377 0.000 1.164 137 N HN 0.453 nan 8.380 nan 0.000 0.484 138 N N 1.116 119.922 118.700 0.177 0.000 2.652 138 N HA -0.239 4.501 4.740 0.000 0.000 0.281 138 N C -1.292 174.287 175.510 0.115 0.000 1.084 138 N CA 0.810 53.895 53.050 0.059 0.000 0.775 138 N CB -1.307 37.215 38.487 0.058 0.000 0.923 138 N HN 0.417 nan 8.380 nan 0.000 0.558 139 F N -1.179 118.817 119.950 0.076 0.000 2.618 139 F HA 0.875 5.402 4.527 0.000 0.000 0.332 139 F C -0.421 175.524 175.800 0.242 0.000 1.061 139 F CA -1.527 56.491 58.000 0.030 0.000 0.974 139 F CB 1.339 40.218 39.000 -0.202 0.000 1.310 139 F HN 0.066 nan 8.300 nan 0.000 0.491 140 Y N 1.567 122.090 120.300 0.372 0.000 2.465 140 Y HA 0.450 5.000 4.550 0.000 0.000 0.323 140 Y C -3.025 173.178 175.900 0.505 0.000 1.191 140 Y CA -2.190 56.149 58.100 0.399 0.000 1.082 140 Y CB 2.107 40.668 38.460 0.168 0.000 1.334 140 Y HN 0.545 nan 8.280 nan 0.000 0.449 141 P HA 0.135 nan 4.420 nan 0.000 0.286 141 P C 0.294 177.581 177.300 -0.022 0.000 1.293 141 P CA -0.048 62.584 63.100 -0.780 0.000 0.770 141 P CB 1.107 32.474 31.700 -0.555 0.000 1.206 142 R N -0.338 120.036 120.500 -0.209 0.000 2.115 142 R HA -0.066 4.274 4.340 0.000 0.000 0.230 142 R C 0.063 176.391 176.300 0.046 0.000 1.111 142 R CA 1.024 56.996 56.100 -0.214 0.000 0.976 142 R CB -0.727 29.099 30.300 -0.789 0.000 0.870 142 R HN 0.502 nan 8.270 nan 0.000 0.445 143 E N 0.463 120.625 120.200 -0.063 0.000 2.491 143 E HA 0.132 4.482 4.350 0.000 0.000 0.250 143 E C -0.854 175.715 176.600 -0.052 0.000 1.061 143 E CA 0.362 56.719 56.400 -0.071 0.000 0.942 143 E CB 0.661 30.289 29.700 -0.120 0.000 0.957 143 E HN 0.266 nan 8.360 nan 0.000 0.480 144 A N 3.768 126.563 122.820 -0.043 0.000 2.520 144 A HA 0.569 4.889 4.320 0.000 0.000 0.298 144 A C -0.946 176.579 177.584 -0.097 0.000 1.051 144 A CA -0.893 51.086 52.037 -0.097 0.000 0.690 144 A CB 1.456 20.288 19.000 -0.279 0.000 1.281 144 A HN 0.383 nan 8.150 nan 0.000 0.402 145 K N 1.876 122.214 120.400 -0.103 0.000 2.244 145 K HA 0.665 4.985 4.320 0.000 0.000 0.260 145 K C -1.629 174.902 176.600 -0.115 0.000 0.951 145 K CA -0.396 55.839 56.287 -0.086 0.000 0.826 145 K CB 1.609 34.067 32.500 -0.070 0.000 1.108 145 K HN 0.465 nan 8.250 nan 0.000 0.433 146 V N 4.828 124.677 119.914 -0.108 0.000 2.407 146 V HA 0.286 4.407 4.120 0.000 0.000 0.291 146 V C -0.718 175.283 176.094 -0.155 0.000 1.018 146 V CA -0.790 61.405 62.300 -0.175 0.000 0.842 146 V CB 1.451 33.158 31.823 -0.192 0.000 0.996 146 V HN 0.784 nan 8.190 nan 0.000 0.426 147 Q N 3.468 123.156 119.800 -0.187 0.000 2.331 147 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 147 Q C -1.424 174.507 176.000 -0.116 0.000 1.006 147 Q CA -0.442 55.307 55.803 -0.090 0.000 0.818 147 Q CB 2.567 31.276 28.738 -0.048 0.000 1.276 147 Q HN 0.716 nan 8.270 nan 0.000 0.450 148 W N 2.339 123.645 121.300 0.011 0.000 2.376 148 W HA 0.373 5.033 4.660 0.000 0.000 0.322 148 W C -0.013 176.497 176.519 -0.015 0.000 1.160 148 W CA -0.386 56.972 57.345 0.020 0.000 1.218 148 W CB 1.139 30.631 29.460 0.053 0.000 1.205 148 W HN 0.244 nan 8.180 nan 0.000 0.559 149 K N 2.327 122.883 120.400 0.259 0.000 2.471 149 K HA 0.543 4.863 4.320 0.000 0.000 0.252 149 K C -1.453 175.130 176.600 -0.028 0.000 0.938 149 K CA -0.941 55.386 56.287 0.068 0.000 0.796 149 K CB 2.317 34.815 32.500 -0.002 0.000 1.161 149 K HN 0.124 nan 8.250 nan 0.000 0.425 150 V N 2.892 122.706 119.914 -0.167 0.000 2.350 150 V HA 0.142 4.262 4.120 0.000 0.000 0.285 150 V C -0.283 175.544 176.094 -0.445 0.000 1.014 150 V CA -0.683 61.355 62.300 -0.438 0.000 0.831 150 V CB 1.153 32.676 31.823 -0.499 0.000 1.000 150 V HN 0.862 nan 8.190 nan 0.000 0.433 151 D N 3.959 124.116 120.400 -0.405 0.000 2.689 151 D HA -0.219 4.421 4.640 0.000 0.000 0.237 151 D C 0.866 177.054 176.300 -0.188 0.000 1.148 151 D CA 1.368 55.209 54.000 -0.265 0.000 0.656 151 D CB -1.005 39.651 40.800 -0.239 0.000 1.050 151 D HN 1.002 nan 8.370 nan 0.000 0.426 152 N N -2.110 116.495 118.700 -0.159 0.000 2.741 152 N HA -0.262 4.478 4.740 0.000 0.000 0.250 152 N C -0.677 174.775 175.510 -0.096 0.000 1.115 152 N CA 1.291 54.278 53.050 -0.106 0.000 0.724 152 N CB -0.596 37.843 38.487 -0.080 0.000 1.090 152 N HN 0.554 nan 8.380 nan 0.000 0.558 153 A N 0.333 123.078 122.820 -0.125 0.000 2.273 153 A HA 0.601 4.921 4.320 0.000 0.000 0.315 153 A C -0.046 177.502 177.584 -0.060 0.000 1.256 153 A CA -0.613 51.364 52.037 -0.100 0.000 0.851 153 A CB 0.741 19.653 19.000 -0.147 0.000 1.172 153 A HN 0.414 nan 8.150 nan 0.000 0.508 154 L N 2.703 123.911 121.223 -0.026 0.000 2.513 154 L HA 0.157 4.497 4.340 0.000 0.000 0.272 154 L C 0.231 177.116 176.870 0.025 0.000 1.187 154 L CA 0.767 55.614 54.840 0.011 0.000 0.895 154 L CB 0.233 42.297 42.059 0.009 0.000 1.147 154 L HN 0.692 nan 8.230 nan 0.000 0.483 155 Q N 3.370 123.213 119.800 0.071 0.000 2.212 155 Q HA 0.644 4.984 4.340 0.000 0.000 0.238 155 Q C -0.492 175.554 176.000 0.078 0.000 0.955 155 Q CA -0.243 55.602 55.803 0.070 0.000 0.906 155 Q CB 1.654 30.450 28.738 0.098 0.000 1.215 155 Q HN 0.827 nan 8.270 nan 0.000 0.478 156 S N -2.651 113.083 115.700 0.056 0.000 2.537 156 S HA 0.582 5.052 4.470 0.000 0.000 0.271 156 S C 0.391 175.016 174.600 0.041 0.000 1.148 156 S CA -0.121 58.112 58.200 0.054 0.000 0.868 156 S CB 1.484 64.708 63.200 0.039 0.000 1.115 156 S HN 0.966 nan 8.310 nan 0.000 0.461 157 G N 2.182 111.008 108.800 0.044 0.000 2.189 157 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 157 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 157 G C 0.163 175.079 174.900 0.025 0.000 0.975 157 G CA 0.712 45.832 45.100 0.033 0.000 0.644 157 G HN 1.631 nan 8.290 nan 0.000 0.537 158 N N -0.130 118.582 118.700 0.020 0.000 2.351 158 N HA 0.392 5.132 4.740 0.000 0.000 0.254 158 N C 0.095 175.586 175.510 -0.032 0.000 1.241 158 N CA 0.519 53.564 53.050 -0.008 0.000 0.883 158 N CB 0.307 38.780 38.487 -0.022 0.000 1.202 158 N HN 0.875 nan 8.380 nan 0.000 0.512 159 S N -1.144 114.569 115.700 0.021 0.000 2.549 159 S HA 0.599 5.070 4.470 0.000 0.000 0.280 159 S C -0.983 173.675 174.600 0.097 0.000 1.109 159 S CA -0.779 57.453 58.200 0.055 0.000 0.905 159 S CB 2.413 65.716 63.200 0.171 0.000 1.081 159 S HN 0.130 nan 8.310 nan 0.000 0.477 160 Q N 0.577 120.444 119.800 0.112 0.000 2.372 160 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 160 Q C -1.230 174.851 176.000 0.135 0.000 1.078 160 Q CA -0.633 55.232 55.803 0.103 0.000 0.806 160 Q CB 2.657 31.436 28.738 0.069 0.000 1.332 160 Q HN 0.772 nan 8.270 nan 0.000 0.435 161 E N 0.547 120.818 120.200 0.118 0.000 2.263 161 E HA 0.634 4.984 4.350 0.000 0.000 0.264 161 E C -1.192 175.468 176.600 0.102 0.000 0.923 161 E CA -0.683 55.791 56.400 0.124 0.000 0.802 161 E CB 2.382 32.149 29.700 0.111 0.000 1.228 161 E HN 0.290 nan 8.360 nan 0.000 0.417 162 S N 0.839 116.605 115.700 0.110 0.000 2.540 162 S HA 0.530 5.000 4.470 0.000 0.000 0.275 162 S C -1.498 173.170 174.600 0.113 0.000 1.123 162 S CA -0.611 57.647 58.200 0.096 0.000 0.907 162 S CB 1.320 64.572 63.200 0.087 0.000 1.081 162 S HN 0.246 nan 8.310 nan 0.000 0.476 163 V N 3.721 123.695 119.914 0.101 0.000 2.656 163 V HA 0.561 4.681 4.120 0.000 0.000 0.307 163 V C 0.574 176.731 176.094 0.105 0.000 1.051 163 V CA -0.808 61.562 62.300 0.118 0.000 0.893 163 V CB 1.785 33.661 31.823 0.089 0.000 0.999 163 V HN 1.025 nan 8.190 nan 0.000 0.426 164 T N 0.930 115.552 114.554 0.114 0.000 2.788 164 T HA 0.423 4.773 4.350 0.000 0.000 0.287 164 T C -0.000 174.779 174.700 0.132 0.000 1.007 164 T CA -0.660 61.492 62.100 0.086 0.000 1.005 164 T CB 0.920 69.818 68.868 0.050 0.000 1.012 164 T HN 0.581 nan 8.240 nan 0.000 0.530 165 E N 0.617 120.861 120.200 0.073 0.000 2.371 165 E HA 0.119 4.469 4.350 0.000 0.000 0.257 165 E C 0.272 176.870 176.600 -0.004 0.000 1.134 165 E CA -0.374 56.077 56.400 0.085 0.000 0.919 165 E CB 0.445 30.147 29.700 0.004 0.000 1.025 165 E HN 0.645 nan 8.360 nan 0.000 0.438 166 Q N 1.344 121.088 119.800 -0.093 0.000 2.283 166 Q HA -0.097 4.243 4.340 0.000 0.000 0.301 166 Q C -0.050 175.801 176.000 -0.249 0.000 1.063 166 Q CA 0.438 55.969 55.803 -0.453 0.000 0.952 166 Q CB 0.471 28.989 28.738 -0.368 0.000 1.166 166 Q HN 0.324 nan 8.270 nan 0.000 0.381 167 D N 1.149 121.391 120.400 -0.264 0.000 2.424 167 D HA -0.048 4.592 4.640 0.000 0.000 0.244 167 D C 0.894 177.117 176.300 -0.128 0.000 1.134 167 D CA 0.326 54.232 54.000 -0.157 0.000 0.881 167 D CB 1.095 41.812 40.800 -0.139 0.000 1.191 167 D HN 0.642 nan 8.370 nan 0.000 0.445 168 S N 4.397 120.043 115.700 -0.090 0.000 2.370 168 S HA -0.170 4.300 4.470 0.000 0.000 0.226 168 S C 1.512 176.073 174.600 -0.064 0.000 1.033 168 S CA 0.688 58.847 58.200 -0.069 0.000 1.011 168 S CB 0.081 63.249 63.200 -0.054 0.000 0.852 168 S HN 0.434 nan 8.310 nan 0.000 0.457 169 K N 1.937 122.299 120.400 -0.063 0.000 1.992 169 K HA 0.002 4.322 4.320 0.000 0.000 0.210 169 K C 1.769 178.327 176.600 -0.069 0.000 1.036 169 K CA 1.651 57.904 56.287 -0.056 0.000 0.946 169 K CB -0.891 31.583 32.500 -0.044 0.000 0.742 169 K HN 0.677 nan 8.250 nan 0.000 0.442 170 D N -0.249 120.104 120.400 -0.077 0.000 2.340 170 D HA 0.017 4.657 4.640 0.000 0.000 0.220 170 D C -0.204 176.018 176.300 -0.130 0.000 1.039 170 D CA 0.100 54.048 54.000 -0.087 0.000 0.866 170 D CB 0.141 40.903 40.800 -0.063 0.000 0.913 170 D HN -0.028 nan 8.370 nan 0.000 0.523 171 S N -0.957 114.651 115.700 -0.154 0.000 3.587 171 S HA -0.191 4.279 4.470 0.000 0.000 0.337 171 S C 0.491 174.937 174.600 -0.255 0.000 1.119 171 S CA 1.009 59.083 58.200 -0.211 0.000 0.976 171 S CB -2.664 60.407 63.200 -0.215 0.000 0.922 171 S HN 0.839 nan 8.310 nan 0.000 0.503 172 T N -1.494 112.911 114.554 -0.248 0.000 2.936 172 T HA 0.766 5.116 4.350 0.000 0.000 0.282 172 T C -0.340 174.064 174.700 -0.493 0.000 1.003 172 T CA -0.679 61.268 62.100 -0.255 0.000 1.005 172 T CB 1.083 69.880 68.868 -0.117 0.000 1.097 172 T HN 0.145 nan 8.240 nan 0.000 0.532 173 Y N -0.529 119.515 120.300 -0.428 0.000 2.528 173 Y HA 0.674 5.224 4.550 0.000 0.000 0.335 173 Y C 0.531 175.987 175.900 -0.740 0.000 1.093 173 Y CA -0.899 56.852 58.100 -0.582 0.000 1.134 173 Y CB 2.456 40.470 38.460 -0.742 0.000 1.253 173 Y HN 0.744 nan 8.280 nan 0.000 0.478 174 S N 1.927 117.542 115.700 -0.141 0.000 2.541 174 S HA 0.706 5.176 4.470 0.000 0.000 0.280 174 S C -1.660 173.098 174.600 0.263 0.000 1.112 174 S CA -0.734 57.526 58.200 0.101 0.000 0.925 174 S CB 1.570 64.829 63.200 0.098 0.000 1.067 174 S HN 0.580 nan 8.310 nan 0.000 0.479 175 L N 2.490 123.975 121.223 0.436 0.000 2.393 175 L HA 0.864 5.204 4.340 0.000 0.000 0.260 175 L C -1.051 175.963 176.870 0.240 0.000 1.002 175 L CA -0.315 54.720 54.840 0.325 0.000 0.818 175 L CB 2.063 44.355 42.059 0.387 0.000 1.369 175 L HN 0.775 nan 8.230 nan 0.000 0.412 176 S N 1.600 117.415 115.700 0.191 0.000 2.557 176 S HA 0.651 5.121 4.470 0.000 0.000 0.291 176 S C -0.947 173.771 174.600 0.198 0.000 1.116 176 S CA -0.596 57.720 58.200 0.194 0.000 0.992 176 S CB 1.797 65.098 63.200 0.168 0.000 1.028 176 S HN 0.633 nan 8.310 nan 0.000 0.484 177 S N 1.740 117.592 115.700 0.253 0.000 2.473 177 S HA 0.733 5.203 4.470 0.000 0.000 0.307 177 S C -0.858 174.034 174.600 0.487 0.000 1.094 177 S CA -0.379 58.028 58.200 0.345 0.000 1.070 177 S CB 1.136 64.544 63.200 0.347 0.000 1.019 177 S HN 0.816 nan 8.310 nan 0.000 0.480 178 T N 4.990 119.753 114.554 0.348 0.000 2.786 178 T HA 0.424 4.774 4.350 0.000 0.000 0.283 178 T C -0.910 173.784 174.700 -0.010 0.000 0.992 178 T CA -0.394 61.821 62.100 0.193 0.000 0.954 178 T CB 0.986 69.911 68.868 0.096 0.000 0.934 178 T HN 0.520 nan 8.240 nan 0.000 0.440 179 L N 4.181 125.192 121.223 -0.354 0.000 2.264 179 L HA 0.573 4.913 4.340 0.000 0.000 0.289 179 L C -0.240 176.432 176.870 -0.330 0.000 1.044 179 L CA 0.220 54.684 54.840 -0.626 0.000 0.807 179 L CB 0.934 42.123 42.059 -1.450 0.000 1.192 179 L HN 0.564 nan 8.230 nan 0.000 0.425 180 T N 6.706 121.144 114.554 -0.194 0.000 2.770 180 T HA 0.665 5.015 4.350 0.000 0.000 0.283 180 T C -0.308 174.344 174.700 -0.081 0.000 0.988 180 T CA -0.337 61.690 62.100 -0.123 0.000 0.957 180 T CB 0.713 69.537 68.868 -0.073 0.000 0.930 180 T HN 0.455 nan 8.240 nan 0.000 0.443 181 L N 1.743 122.927 121.223 -0.065 0.000 2.327 181 L HA 0.661 5.001 4.340 0.000 0.000 0.258 181 L C 0.497 177.372 176.870 0.008 0.000 1.024 181 L CA -1.314 53.531 54.840 0.008 0.000 0.825 181 L CB 2.153 44.270 42.059 0.097 0.000 1.386 181 L HN 0.657 nan 8.230 nan 0.000 0.417 182 S N -0.818 114.909 115.700 0.045 0.000 2.601 182 S HA 0.167 4.637 4.470 0.000 0.000 0.271 182 S C 0.731 175.376 174.600 0.075 0.000 1.305 182 S CA -0.556 57.667 58.200 0.038 0.000 1.022 182 S CB 1.567 64.792 63.200 0.041 0.000 0.940 182 S HN 0.760 nan 8.310 nan 0.000 0.525 183 K N 1.243 121.676 120.400 0.056 0.000 2.152 183 K HA -0.166 4.154 4.320 0.000 0.000 0.206 183 K C 2.060 178.739 176.600 0.133 0.000 1.048 183 K CA 1.399 57.747 56.287 0.102 0.000 0.933 183 K CB -0.822 31.714 32.500 0.061 0.000 0.721 183 K HN 0.767 nan 8.250 nan 0.000 0.447 184 A N 1.845 124.713 122.820 0.081 0.000 1.845 184 A HA -0.205 4.115 4.320 0.000 0.000 0.215 184 A C 1.753 179.372 177.584 0.058 0.000 1.195 184 A CA 1.998 54.068 52.037 0.055 0.000 0.616 184 A CB -0.735 18.285 19.000 0.033 0.000 0.832 184 A HN 0.439 nan 8.150 nan 0.000 0.443 185 D N -1.594 118.858 120.400 0.086 0.000 2.144 185 D HA -0.176 4.464 4.640 0.000 0.000 0.199 185 D C 1.705 178.113 176.300 0.181 0.000 0.984 185 D CA 1.682 55.745 54.000 0.105 0.000 0.834 185 D CB -0.507 40.386 40.800 0.155 0.000 0.955 185 D HN 0.590 nan 8.370 nan 0.000 0.465 186 Y N 2.021 122.388 120.300 0.113 0.000 2.207 186 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 186 Y C 1.762 177.763 175.900 0.169 0.000 1.156 186 Y CA 1.528 59.730 58.100 0.171 0.000 1.182 186 Y CB -0.060 38.420 38.460 0.034 0.000 0.979 186 Y HN -0.015 nan 8.280 nan 0.000 0.521 187 E N -0.470 119.728 120.200 -0.003 0.000 2.502 187 E HA -0.065 4.285 4.350 0.000 0.000 0.194 187 E C 1.550 178.060 176.600 -0.150 0.000 1.062 187 E CA 0.208 56.539 56.400 -0.115 0.000 0.867 187 E CB 0.041 29.737 29.700 -0.006 0.000 0.888 187 E HN 0.477 nan 8.360 nan 0.000 0.510 188 K N 0.111 120.370 120.400 -0.234 0.000 2.418 188 K HA 0.030 4.350 4.320 0.000 0.000 0.195 188 K C 0.432 176.646 176.600 -0.643 0.000 1.035 188 K CA 0.528 56.551 56.287 -0.440 0.000 1.003 188 K CB 0.295 32.445 32.500 -0.584 0.000 0.793 188 K HN 0.107 nan 8.250 nan 0.000 0.494 189 H N -1.149 117.883 119.070 -0.062 0.000 2.855 189 H HA 0.210 4.766 4.556 0.000 0.000 0.363 189 H C 0.304 175.553 175.328 -0.132 0.000 1.185 189 H CA -0.547 55.421 56.048 -0.133 0.000 1.174 189 H CB 1.965 31.581 29.762 -0.243 0.000 1.857 189 H HN -0.202 nan 8.280 nan 0.000 0.565 190 K N 0.468 120.840 120.400 -0.046 0.000 2.362 190 K HA 0.187 4.507 4.320 0.000 0.000 0.203 190 K C -0.390 176.139 176.600 -0.118 0.000 1.198 190 K CA 0.375 56.635 56.287 -0.045 0.000 0.908 190 K CB 0.843 33.325 32.500 -0.029 0.000 1.236 190 K HN 0.194 nan 8.250 nan 0.000 0.487 191 V N 2.901 122.653 119.914 -0.271 0.000 2.350 191 V HA 0.281 4.401 4.120 0.000 0.000 0.276 191 V C -1.200 174.562 176.094 -0.554 0.000 1.028 191 V CA -0.625 61.493 62.300 -0.302 0.000 0.860 191 V CB 0.578 32.286 31.823 -0.192 0.000 0.990 191 V HN 0.116 nan 8.190 nan 0.000 0.453 192 Y N 3.208 123.253 120.300 -0.425 0.000 2.334 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 192 Y C 0.389 176.168 175.900 -0.201 0.000 0.960 192 Y CA -0.325 57.563 58.100 -0.352 0.000 1.164 192 Y CB 1.892 39.956 38.460 -0.660 0.000 1.155 192 Y HN 0.739 nan 8.280 nan 0.000 0.478 193 A N 1.993 124.878 122.820 0.109 0.000 2.435 193 A HA 0.697 5.017 4.320 0.000 0.000 0.304 193 A C -1.509 176.121 177.584 0.077 0.000 1.064 193 A CA -0.718 51.368 52.037 0.082 0.000 0.727 193 A CB 1.228 20.217 19.000 -0.018 0.000 1.284 193 A HN 0.799 nan 8.150 nan 0.000 0.415 194 c N 1.592 120.110 118.600 -0.136 0.000 2.301 194 c HA 0.668 5.238 4.570 0.000 0.000 0.323 194 c C -0.253 173.659 174.090 -0.295 0.000 1.265 194 c CA -0.329 55.715 56.329 -0.475 0.000 1.503 194 c CB -0.355 41.757 42.510 -0.662 0.000 2.195 194 c HN 0.882 nan 8.230 nan 0.000 0.477 195 E N 4.408 124.447 120.200 -0.268 0.000 2.133 195 E HA 0.583 4.933 4.350 0.000 0.000 0.274 195 E C -1.239 175.245 176.600 -0.192 0.000 0.930 195 E CA -0.290 56.001 56.400 -0.181 0.000 0.770 195 E CB 1.475 31.103 29.700 -0.120 0.000 1.104 195 E HN 0.626 nan 8.360 nan 0.000 0.403 196 V N 3.795 123.607 119.914 -0.170 0.000 2.459 196 V HA 0.372 4.492 4.120 0.000 0.000 0.295 196 V C 0.016 176.041 176.094 -0.114 0.000 1.029 196 V CA -0.659 61.543 62.300 -0.163 0.000 0.874 196 V CB 1.731 33.439 31.823 -0.191 0.000 0.985 196 V HN 0.820 nan 8.190 nan 0.000 0.438 197 T N 1.162 115.657 114.554 -0.098 0.000 2.824 197 T HA 0.676 5.026 4.350 0.000 0.000 0.282 197 T C -0.864 173.821 174.700 -0.025 0.000 0.993 197 T CA -0.591 61.474 62.100 -0.059 0.000 0.967 197 T CB 1.569 70.400 68.868 -0.062 0.000 0.960 197 T HN 0.822 nan 8.240 nan 0.000 0.441 198 H N 1.730 120.731 119.070 -0.115 0.000 3.046 198 H HA 0.291 4.847 4.556 0.000 0.000 0.361 198 H C 0.485 175.781 175.328 -0.054 0.000 1.235 198 H CA -0.493 55.490 56.048 -0.108 0.000 1.146 198 H CB 2.514 32.182 29.762 -0.155 0.000 1.859 198 H HN 0.818 nan 8.280 nan 0.000 0.548 199 Q N 2.220 121.710 119.800 -0.516 0.000 2.197 199 Q HA -0.092 4.248 4.340 0.000 0.000 0.207 199 Q C 1.284 177.319 176.000 0.060 0.000 0.984 199 Q CA 1.970 57.644 55.803 -0.216 0.000 0.869 199 Q CB -0.241 28.326 28.738 -0.284 0.000 0.906 199 Q HN 0.810 nan 8.270 nan 0.000 0.426 200 G N -0.071 108.975 108.800 0.410 0.000 2.848 200 G HA2 0.132 4.092 3.960 0.000 0.000 0.208 200 G HA3 0.132 4.092 3.960 0.000 0.000 0.208 200 G C 0.120 175.112 174.900 0.152 0.000 1.152 200 G CA -0.153 45.123 45.100 0.294 0.000 0.789 200 G HN 0.164 nan 8.290 nan 0.000 0.531 201 L N 0.511 121.808 121.223 0.124 0.000 2.325 201 L HA 0.280 4.620 4.340 0.000 0.000 0.281 201 L C 1.236 178.118 176.870 0.020 0.000 1.004 201 L CA -0.655 54.212 54.840 0.046 0.000 0.823 201 L CB 2.043 44.115 42.059 0.022 0.000 1.236 201 L HN -0.044 nan 8.230 nan 0.000 0.415 202 S N 0.902 116.608 115.700 0.009 0.000 2.370 202 S HA -0.101 4.369 4.470 0.000 0.000 0.226 202 S C 0.710 175.305 174.600 -0.009 0.000 1.033 202 S CA 1.403 59.604 58.200 0.000 0.000 1.011 202 S CB -0.069 63.130 63.200 -0.002 0.000 0.852 202 S HN 0.817 nan 8.310 nan 0.000 0.457 203 S N 0.403 116.094 115.700 -0.015 0.000 2.569 203 S HA 0.568 5.038 4.470 0.000 0.000 0.280 203 S C -3.287 171.294 174.600 -0.032 0.000 1.111 203 S CA -1.792 56.394 58.200 -0.023 0.000 0.887 203 S CB 1.526 64.712 63.200 -0.024 0.000 1.095 203 S HN 0.009 nan 8.310 nan 0.000 0.476 204 P HA 0.135 nan 4.420 nan 0.000 0.265 204 P C -0.776 176.485 177.300 -0.064 0.000 1.187 204 P CA -0.167 62.900 63.100 -0.054 0.000 0.766 204 P CB 0.335 32.000 31.700 -0.058 0.000 0.820 205 V N 3.525 123.390 119.914 -0.082 0.000 2.472 205 V HA 0.337 4.457 4.120 0.000 0.000 0.290 205 V C 0.617 176.646 176.094 -0.110 0.000 1.037 205 V CA -0.007 62.236 62.300 -0.095 0.000 0.908 205 V CB 1.585 33.340 31.823 -0.113 0.000 0.985 205 V HN 0.599 nan 8.190 nan 0.000 0.454 206 T N 5.356 119.852 114.554 -0.097 0.000 2.812 206 T HA 0.500 4.850 4.350 0.000 0.000 0.282 206 T C -0.568 174.080 174.700 -0.086 0.000 0.990 206 T CA -0.780 61.263 62.100 -0.096 0.000 0.960 206 T CB 1.133 69.957 68.868 -0.073 0.000 0.948 206 T HN 0.426 nan 8.240 nan 0.000 0.438 207 K N 2.435 122.783 120.400 -0.088 0.000 2.345 207 K HA 0.759 5.079 4.320 0.000 0.000 0.255 207 K C -0.405 176.204 176.600 0.014 0.000 0.934 207 K CA -0.662 55.595 56.287 -0.050 0.000 0.801 207 K CB 2.125 34.577 32.500 -0.081 0.000 1.137 207 K HN 0.823 nan 8.250 nan 0.000 0.424 208 S N 1.163 116.902 115.700 0.064 0.000 2.705 208 S HA 0.854 5.324 4.470 0.000 0.000 0.280 208 S C -1.002 173.731 174.600 0.222 0.000 1.174 208 S CA -0.875 57.385 58.200 0.100 0.000 0.823 208 S CB 1.413 64.612 63.200 -0.001 0.000 1.162 208 S HN 0.510 nan 8.310 nan 0.000 0.487 209 F N -1.207 118.829 119.950 0.143 0.000 2.693 209 F HA 0.662 5.189 4.527 0.000 0.000 0.309 209 F C -1.745 174.161 175.800 0.176 0.000 1.129 209 F CA -1.034 57.048 58.000 0.136 0.000 0.948 209 F CB 0.899 39.983 39.000 0.139 0.000 1.315 209 F HN 0.535 nan 8.300 nan 0.000 0.447 210 N N 2.208 121.088 118.700 0.301 0.000 2.419 210 N HA 0.258 4.998 4.740 0.000 0.000 0.277 210 N C -0.804 174.935 175.510 0.380 0.000 1.006 210 N CA -0.659 52.508 53.050 0.194 0.000 0.923 210 N CB 2.094 40.658 38.487 0.128 0.000 1.140 210 N HN 0.746 nan 8.380 nan 0.000 0.488 211 R N 1.085 121.784 120.500 0.332 0.000 2.504 211 R HA 0.047 4.387 4.340 0.000 0.000 0.291 211 R C 1.102 177.527 176.300 0.209 0.000 0.974 211 R CA 1.514 57.817 56.100 0.338 0.000 1.077 211 R CB -0.155 30.194 30.300 0.082 0.000 0.926 211 R HN 0.861 nan 8.270 nan 0.000 0.407 212 G N 3.060 111.985 108.800 0.209 0.000 2.383 212 G HA2 -0.306 3.654 3.960 0.000 0.000 0.229 212 G HA3 -0.306 3.654 3.960 0.000 0.000 0.229 212 G C -0.132 174.838 174.900 0.117 0.000 1.089 212 G CA 0.219 45.398 45.100 0.131 0.000 0.640 212 G HN 0.658 nan 8.290 nan 0.000 0.510 213 E N 0.480 120.764 120.200 0.140 0.000 2.384 213 E HA 0.471 4.821 4.350 0.000 0.000 0.266 213 E C 0.223 176.885 176.600 0.103 0.000 1.012 213 E CA 0.606 57.075 56.400 0.114 0.000 0.901 213 E CB 1.321 31.093 29.700 0.120 0.000 0.967 213 E HN 0.789 nan 8.360 nan 0.000 0.435 214 C N 0.000 119.343 119.300 0.072 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.766 27.740 0.043 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568