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 1xtv_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 2 P CB 0.000 31.642 31.700 -0.096 0.000 0.726 3 L N 3.332 124.513 121.223 -0.070 0.000 2.275 3 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 3 L C -1.472 175.287 176.870 -0.186 0.000 1.046 3 L CA -0.327 54.479 54.840 -0.055 0.000 0.805 3 L CB 0.238 42.245 42.059 -0.086 0.000 1.193 3 L HN 0.300 nan 8.230 nan 0.000 0.426 4 Y N 4.601 124.700 120.300 -0.334 0.000 2.447 4 Y HA 0.462 5.012 4.550 -0.000 0.000 0.325 4 Y C -0.300 175.368 175.900 -0.387 0.000 0.976 4 Y CA -0.739 57.047 58.100 -0.523 0.000 1.280 4 Y CB 1.715 39.385 38.460 -1.318 0.000 1.104 4 Y HN 0.283 nan 8.280 nan 0.000 0.486 5 V N 5.627 125.478 119.914 -0.105 0.000 2.385 5 V HA 0.209 4.329 4.120 -0.000 0.000 0.269 5 V C 0.153 176.251 176.094 0.006 0.000 1.043 5 V CA -0.545 61.737 62.300 -0.030 0.000 0.906 5 V CB 0.781 32.591 31.823 -0.022 0.000 0.995 5 V HN 0.477 nan 8.190 nan 0.000 0.467 6 I N 5.882 126.489 120.570 0.061 0.000 2.206 6 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 6 I C 0.754 176.921 176.117 0.083 0.000 1.156 6 I CA -0.123 61.237 61.300 0.101 0.000 1.356 6 I CB 0.030 38.136 38.000 0.177 0.000 1.494 6 I HN 0.676 nan 8.210 nan 0.000 0.601 7 D N 4.623 125.058 120.400 0.059 0.000 3.168 7 D HA 0.110 4.750 4.640 -0.000 0.000 0.255 7 D C 0.128 176.460 176.300 0.053 0.000 1.314 7 D CA -0.337 53.694 54.000 0.051 0.000 0.900 7 D CB 0.436 41.256 40.800 0.034 0.000 1.072 7 D HN 0.296 nan 8.370 nan 0.000 0.487 8 K N 0.521 120.960 120.400 0.066 0.000 2.090 8 K HA 0.262 4.582 4.320 -0.000 0.000 0.249 8 K C -1.694 174.943 176.600 0.061 0.000 0.995 8 K CA -1.902 54.422 56.287 0.063 0.000 0.914 8 K CB 1.081 33.627 32.500 0.076 0.000 1.057 8 K HN -0.237 nan 8.250 nan 0.000 0.462 9 P HA -0.236 nan 4.420 nan 0.000 0.216 9 P C 1.213 178.558 177.300 0.074 0.000 1.154 9 P CA 1.117 64.251 63.100 0.056 0.000 0.865 9 P CB 0.126 31.848 31.700 0.037 0.000 0.789 10 I N -0.625 119.976 120.570 0.052 0.000 2.233 10 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 10 I C 2.023 178.197 176.117 0.095 0.000 1.093 10 I CA 2.114 63.441 61.300 0.045 0.000 1.380 10 I CB -1.292 36.709 38.000 0.002 0.000 1.067 10 I HN 0.002 nan 8.210 nan 0.000 0.413 11 T N -0.927 113.676 114.554 0.081 0.000 2.720 11 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 11 T C 1.838 176.586 174.700 0.079 0.000 1.037 11 T CA 1.399 63.546 62.100 0.080 0.000 1.144 11 T CB -0.790 68.128 68.868 0.083 0.000 0.864 11 T HN 0.206 nan 8.240 nan 0.000 0.444 12 L N 0.944 122.216 121.223 0.082 0.000 2.201 12 L HA 0.106 4.446 4.340 -0.000 0.000 0.212 12 L C 2.419 179.326 176.870 0.061 0.000 1.105 12 L CA 1.352 56.230 54.840 0.063 0.000 0.775 12 L CB -1.427 40.667 42.059 0.057 0.000 0.913 12 L HN 0.505 nan 8.230 nan 0.000 0.440 13 H N -0.461 118.615 119.070 0.009 0.000 2.321 13 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 13 H C 2.230 177.556 175.328 -0.003 0.000 1.087 13 H CA 1.846 57.897 56.048 0.004 0.000 1.319 13 H CB 0.072 29.835 29.762 0.002 0.000 1.379 13 H HN 0.262 nan 8.280 nan 0.000 0.501 14 I N -0.278 120.368 120.570 0.127 0.000 2.315 14 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 14 I C 2.237 178.332 176.117 -0.037 0.000 1.117 14 I CA 0.691 62.020 61.300 0.048 0.000 1.404 14 I CB -0.160 37.869 38.000 0.049 0.000 1.071 14 I HN 0.296 nan 8.210 nan 0.000 0.419 15 L N 0.556 121.771 121.223 -0.015 0.000 2.046 15 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 15 L C 2.453 179.309 176.870 -0.024 0.000 1.077 15 L CA 2.112 56.942 54.840 -0.016 0.000 0.747 15 L CB -0.893 41.174 42.059 0.013 0.000 0.896 15 L HN 0.157 nan 8.230 nan 0.000 0.432 16 T N -0.690 113.832 114.554 -0.054 0.000 2.684 16 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 16 T C 1.835 176.498 174.700 -0.060 0.000 1.036 16 T CA 1.507 63.567 62.100 -0.067 0.000 1.148 16 T CB -0.220 68.570 68.868 -0.130 0.000 0.863 16 T HN 0.420 nan 8.240 nan 0.000 0.436 17 Q N 0.668 120.407 119.800 -0.102 0.000 2.077 17 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 17 Q C 2.520 178.531 176.000 0.017 0.000 0.989 17 Q CA 1.256 57.025 55.803 -0.057 0.000 0.853 17 Q CB -0.617 28.078 28.738 -0.070 0.000 0.907 17 Q HN 0.519 nan 8.270 nan 0.000 0.418 18 L N -0.044 121.170 121.223 -0.016 0.000 2.056 18 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 18 L C 2.677 179.676 176.870 0.214 0.000 1.078 18 L CA 1.152 56.022 54.840 0.051 0.000 0.749 18 L CB -0.411 41.583 42.059 -0.109 0.000 0.901 18 L HN 0.184 nan 8.230 nan 0.000 0.433 19 R N 0.059 120.629 120.500 0.117 0.000 2.070 19 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 19 R C 0.624 176.995 176.300 0.118 0.000 1.137 19 R CA 0.738 56.907 56.100 0.115 0.000 0.945 19 R CB -0.626 29.715 30.300 0.068 0.000 0.845 19 R HN 0.208 nan 8.270 nan 0.000 0.430 20 D N 1.862 122.318 120.400 0.093 0.000 2.662 20 D HA -0.112 4.528 4.640 -0.000 0.000 0.237 20 D C 0.847 177.249 176.300 0.169 0.000 1.154 20 D CA 0.524 54.588 54.000 0.106 0.000 0.861 20 D CB 0.678 41.520 40.800 0.071 0.000 1.146 20 D HN 0.231 nan 8.370 nan 0.000 0.518 21 K N 2.904 123.427 120.400 0.205 0.000 2.362 21 K HA -0.197 4.123 4.320 -0.000 0.000 0.200 21 K C 0.767 177.480 176.600 0.188 0.000 1.046 21 K CA 0.957 57.354 56.287 0.183 0.000 0.952 21 K CB -0.183 32.416 32.500 0.165 0.000 0.753 21 K HN 0.429 nan 8.250 nan 0.000 0.466 22 Y N 2.238 122.550 120.300 0.021 0.000 2.471 22 Y HA 0.103 4.653 4.550 0.000 0.000 0.286 22 Y C 0.264 176.182 175.900 0.030 0.000 1.188 22 Y CA -0.064 58.047 58.100 0.018 0.000 1.286 22 Y CB 0.068 38.536 38.460 0.013 0.000 1.072 22 Y HN -0.096 nan 8.280 nan 0.000 0.517 23 T N 2.801 117.460 114.554 0.176 0.000 2.739 23 T HA 0.051 4.401 4.350 -0.000 0.000 0.298 23 T C 0.184 174.954 174.700 0.115 0.000 0.929 23 T CA -0.788 61.404 62.100 0.152 0.000 1.014 23 T CB 0.012 68.997 68.868 0.195 0.000 0.914 23 T HN 0.294 nan 8.240 nan 0.000 0.509 24 D N 2.924 123.371 120.400 0.078 0.000 2.349 24 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 24 D C 1.320 177.660 176.300 0.066 0.000 1.315 24 D CA -0.287 53.736 54.000 0.038 0.000 0.937 24 D CB 0.833 41.650 40.800 0.028 0.000 1.133 24 D HN 0.608 nan 8.370 nan 0.000 0.489 25 Q N -0.303 119.506 119.800 0.015 0.000 2.167 25 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 25 Q C 2.261 178.306 176.000 0.076 0.000 0.970 25 Q CA 1.113 56.925 55.803 0.016 0.000 0.855 25 Q CB -0.324 28.381 28.738 -0.054 0.000 0.911 25 Q HN 0.613 nan 8.270 nan 0.000 0.438 26 I N 1.361 121.968 120.570 0.061 0.000 2.113 26 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 26 I C 2.205 178.363 176.117 0.068 0.000 1.070 26 I CA 1.278 62.612 61.300 0.057 0.000 1.332 26 I CB -0.536 37.490 38.000 0.045 0.000 1.044 26 I HN 0.356 nan 8.210 nan 0.000 0.402 27 N N 0.492 119.237 118.700 0.075 0.000 2.223 27 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 27 N C 1.855 177.406 175.510 0.068 0.000 1.016 27 N CA 1.335 54.424 53.050 0.064 0.000 0.863 27 N CB -0.239 38.287 38.487 0.066 0.000 0.983 27 N HN 0.253 nan 8.380 nan 0.000 0.429 28 F N 2.357 122.290 119.950 -0.028 0.000 2.102 28 F HA -0.091 4.435 4.527 -0.000 0.000 0.298 28 F C 2.420 178.185 175.800 -0.060 0.000 1.105 28 F CA 1.332 59.306 58.000 -0.044 0.000 1.239 28 F CB 0.053 39.012 39.000 -0.068 0.000 0.991 28 F HN -0.092 nan 8.300 nan 0.000 0.474 29 R N 0.141 120.701 120.500 0.100 0.000 2.073 29 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 29 R C 2.302 178.573 176.300 -0.048 0.000 1.120 29 R CA 1.353 57.455 56.100 0.002 0.000 0.967 29 R CB -0.513 29.798 30.300 0.020 0.000 0.862 29 R HN 0.254 nan 8.270 nan 0.000 0.436 30 K N 0.924 121.311 120.400 -0.021 0.000 2.074 30 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 30 K C 1.715 178.282 176.600 -0.055 0.000 1.048 30 K CA 1.523 57.797 56.287 -0.022 0.000 0.926 30 K CB 0.005 32.504 32.500 -0.002 0.000 0.713 30 K HN 0.112 nan 8.250 nan 0.000 0.444 31 N N 0.650 119.289 118.700 -0.101 0.000 2.270 31 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 31 N C 1.668 177.086 175.510 -0.152 0.000 1.016 31 N CA 0.674 53.650 53.050 -0.123 0.000 0.870 31 N CB -0.112 38.275 38.487 -0.167 0.000 0.979 31 N HN 0.105 nan 8.380 nan 0.000 0.431 32 L N 0.920 122.013 121.223 -0.215 0.000 2.083 32 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 32 L C 2.173 179.000 176.870 -0.073 0.000 1.083 32 L CA 0.957 55.693 54.840 -0.174 0.000 0.752 32 L CB -0.569 41.379 42.059 -0.185 0.000 0.899 32 L HN -0.085 nan 8.230 nan 0.000 0.433 33 V N -0.836 119.047 119.914 -0.051 0.000 2.307 33 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 33 V C 2.694 178.776 176.094 -0.020 0.000 1.045 33 V CA 1.389 63.678 62.300 -0.020 0.000 1.024 33 V CB -0.569 31.248 31.823 -0.010 0.000 0.651 33 V HN 0.399 nan 8.190 nan 0.000 0.449 34 R N -0.250 120.232 120.500 -0.030 0.000 2.094 34 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 34 R C 2.306 178.599 176.300 -0.011 0.000 1.137 34 R CA 1.763 57.849 56.100 -0.023 0.000 0.943 34 R CB -0.774 29.512 30.300 -0.023 0.000 0.850 34 R HN 0.424 nan 8.270 nan 0.000 0.433 35 L N -0.471 120.744 121.223 -0.014 0.000 2.127 35 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 35 L C 2.548 179.432 176.870 0.024 0.000 1.089 35 L CA 1.372 56.218 54.840 0.009 0.000 0.757 35 L CB -0.769 41.287 42.059 -0.005 0.000 0.899 35 L HN 0.398 nan 8.230 nan 0.000 0.434 36 G N -0.320 108.488 108.800 0.013 0.000 2.418 36 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 36 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 36 G C 1.713 176.628 174.900 0.026 0.000 1.158 36 G CA 0.390 45.505 45.100 0.025 0.000 0.771 36 G HN 0.280 nan 8.290 nan 0.000 0.545 37 R N -0.001 120.504 120.500 0.008 0.000 2.070 37 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 37 R C 2.619 178.931 176.300 0.020 0.000 1.138 37 R CA 1.445 57.539 56.100 -0.010 0.000 0.936 37 R CB -0.547 29.736 30.300 -0.029 0.000 0.839 37 R HN 0.355 nan 8.270 nan 0.000 0.429 38 I N 1.102 121.695 120.570 0.039 0.000 2.127 38 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 38 I C 2.366 178.564 176.117 0.136 0.000 1.075 38 I CA 1.461 62.820 61.300 0.100 0.000 1.334 38 I CB -0.406 37.643 38.000 0.082 0.000 1.040 38 I HN 0.165 nan 8.210 nan 0.000 0.405 39 L N 0.538 121.819 121.223 0.097 0.000 2.187 39 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 39 L C 2.579 179.452 176.870 0.006 0.000 1.100 39 L CA 1.387 56.283 54.840 0.094 0.000 0.765 39 L CB -0.912 41.203 42.059 0.092 0.000 0.904 39 L HN 0.350 nan 8.230 nan 0.000 0.437 40 G N -1.230 107.585 108.800 0.024 0.000 2.394 40 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.215 40 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.215 40 G C 1.415 176.257 174.900 -0.098 0.000 1.165 40 G CA 0.474 45.587 45.100 0.021 0.000 0.784 40 G HN 0.318 nan 8.290 nan 0.000 0.535 41 Y N 1.746 121.948 120.300 -0.163 0.000 2.097 41 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 41 Y C 2.739 178.592 175.900 -0.078 0.000 1.152 41 Y CA 2.074 60.084 58.100 -0.150 0.000 1.136 41 Y CB -0.229 38.174 38.460 -0.094 0.000 0.975 41 Y HN 0.160 nan 8.280 nan 0.000 0.498 42 E N 0.569 120.655 120.200 -0.191 0.000 2.058 42 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 42 E C 2.461 178.958 176.600 -0.173 0.000 0.997 42 E CA 1.791 58.103 56.400 -0.146 0.000 0.801 42 E CB -0.581 29.237 29.700 0.198 0.000 0.746 42 E HN 0.630 nan 8.360 nan 0.000 0.450 43 I N 0.997 121.347 120.570 -0.367 0.000 2.208 43 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 43 I C 2.416 178.341 176.117 -0.319 0.000 1.097 43 I CA 0.889 61.809 61.300 -0.634 0.000 1.363 43 I CB -0.251 37.296 38.000 -0.755 0.000 1.051 43 I HN -0.010 nan 8.210 nan 0.000 0.413 44 S N 0.971 116.562 115.700 -0.182 0.000 2.374 44 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 44 S C 1.595 176.126 174.600 -0.115 0.000 1.037 44 S CA 1.512 59.642 58.200 -0.116 0.000 1.024 44 S CB -0.424 62.661 63.200 -0.190 0.000 0.861 44 S HN 0.476 nan 8.310 nan 0.000 0.456 45 N N 1.039 119.630 118.700 -0.180 0.000 2.573 45 N HA -0.052 4.688 4.740 -0.000 0.000 0.187 45 N C 1.496 177.016 175.510 0.016 0.000 1.107 45 N CA 1.350 54.346 53.050 -0.089 0.000 0.918 45 N CB -0.432 37.965 38.487 -0.150 0.000 0.966 45 N HN 0.690 nan 8.380 nan 0.000 0.448 46 T N -2.791 111.752 114.554 -0.018 0.000 3.040 46 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 46 T C 0.933 175.620 174.700 -0.020 0.000 1.058 46 T CA -0.259 61.837 62.100 -0.007 0.000 0.988 46 T CB 0.234 69.038 68.868 -0.107 0.000 0.993 46 T HN -0.051 nan 8.240 nan 0.000 0.519 47 L N 2.116 123.335 121.223 -0.006 0.000 2.473 47 L HA 0.226 4.566 4.340 -0.000 0.000 0.268 47 L C 0.636 177.539 176.870 0.054 0.000 1.215 47 L CA -0.320 54.530 54.840 0.016 0.000 0.823 47 L CB 0.331 42.405 42.059 0.025 0.000 1.099 47 L HN 0.235 nan 8.230 nan 0.000 0.483 48 D N 1.579 121.994 120.400 0.025 0.000 2.374 48 D HA 0.095 4.735 4.640 -0.000 0.000 0.240 48 D C -0.427 175.895 176.300 0.036 0.000 1.229 48 D CA -0.087 53.901 54.000 -0.019 0.000 0.895 48 D CB 0.380 41.169 40.800 -0.018 0.000 1.046 48 D HN 0.290 nan 8.370 nan 0.000 0.498 49 Y N 1.729 122.035 120.300 0.011 0.000 2.613 49 Y HA 0.638 5.188 4.550 0.000 0.000 0.359 49 Y C -0.203 175.704 175.900 0.011 0.000 1.289 49 Y CA -0.950 57.156 58.100 0.009 0.000 1.460 49 Y CB 0.385 38.849 38.460 0.007 0.000 1.622 49 Y HN 0.332 nan 8.280 nan 0.000 0.631 50 E N -0.358 120.124 120.200 0.469 0.000 2.401 50 E HA 0.386 4.736 4.350 -0.000 0.000 0.283 50 E C -1.951 174.812 176.600 0.272 0.000 1.053 50 E CA -0.778 55.779 56.400 0.263 0.000 0.842 50 E CB 1.136 30.899 29.700 0.107 0.000 1.222 50 E HN 0.651 nan 8.360 nan 0.000 0.429 51 I N 2.239 122.926 120.570 0.196 0.000 2.474 51 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 51 I C 0.281 176.441 176.117 0.072 0.000 1.048 51 I CA -0.607 60.768 61.300 0.126 0.000 1.383 51 I CB 1.077 39.143 38.000 0.110 0.000 1.412 51 I HN 0.527 nan 8.210 nan 0.000 0.531 52 V N 2.466 122.409 119.914 0.047 0.000 3.167 52 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 52 V C -0.853 175.252 176.094 0.019 0.000 1.207 52 V CA -0.804 61.514 62.300 0.031 0.000 1.059 52 V CB 1.984 33.822 31.823 0.026 0.000 1.079 52 V HN 0.819 nan 8.190 nan 0.000 0.446 53 E N 0.183 120.392 120.200 0.014 0.000 2.234 53 E HA 0.719 5.069 4.350 -0.000 0.000 0.266 53 E C -2.096 174.508 176.600 0.006 0.000 0.877 53 E CA -0.685 55.720 56.400 0.009 0.000 0.758 53 E CB 2.464 32.170 29.700 0.010 0.000 1.170 53 E HN 0.779 nan 8.360 nan 0.000 0.415 54 V N 3.587 123.502 119.914 0.002 0.000 2.876 54 V HA 0.348 4.468 4.120 -0.000 0.000 0.312 54 V C -1.110 174.983 176.094 -0.001 0.000 1.085 54 V CA -0.633 61.667 62.300 0.000 0.000 0.945 54 V CB 2.012 33.833 31.823 -0.003 0.000 1.017 54 V HN 0.839 nan 8.190 nan 0.000 0.428 55 E N 3.073 123.272 120.200 -0.001 0.000 2.146 55 E HA 0.470 4.820 4.350 -0.000 0.000 0.282 55 E C -0.130 176.468 176.600 -0.003 0.000 0.989 55 E CA -0.423 55.976 56.400 -0.001 0.000 0.799 55 E CB 1.383 31.082 29.700 -0.001 0.000 1.088 55 E HN 0.900 nan 8.360 nan 0.000 0.397 56 T N 1.310 115.862 114.554 -0.003 0.000 2.788 56 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 56 T C -1.719 172.978 174.700 -0.004 0.000 0.984 56 T CA -1.391 60.707 62.100 -0.005 0.000 0.972 56 T CB 1.025 69.890 68.868 -0.005 0.000 1.039 56 T HN 0.263 nan 8.240 nan 0.000 0.530 57 P HA 0.061 nan 4.420 nan 0.000 0.218 57 P C 1.062 178.360 177.300 -0.004 0.000 1.148 57 P CA 0.890 63.988 63.100 -0.004 0.000 0.822 57 P CB -0.129 31.568 31.700 -0.005 0.000 0.784 58 L N -1.629 119.591 121.223 -0.004 0.000 2.713 58 L HA 0.165 4.505 4.340 -0.000 0.000 0.245 58 L C 1.628 178.497 176.870 -0.002 0.000 1.169 58 L CA 0.530 55.368 54.840 -0.003 0.000 0.962 58 L CB -1.390 40.666 42.059 -0.003 0.000 1.161 58 L HN 0.169 nan 8.230 nan 0.000 0.427 59 G N 0.012 108.811 108.800 -0.002 0.000 2.270 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.268 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.268 59 G C 0.458 175.357 174.900 -0.001 0.000 0.982 59 G CA 0.563 45.663 45.100 -0.001 0.000 0.628 59 G HN 0.309 nan 8.290 nan 0.000 0.544 60 V N 0.885 120.798 119.914 -0.001 0.000 2.649 60 V HA 0.640 4.760 4.120 -0.000 0.000 0.292 60 V C 0.306 176.399 176.094 -0.001 0.000 1.055 60 V CA -0.280 62.019 62.300 -0.001 0.000 1.023 60 V CB 1.076 32.898 31.823 -0.001 0.000 0.992 60 V HN 0.333 nan 8.190 nan 0.000 0.480 61 K N 4.356 124.756 120.400 0.000 0.000 2.182 61 K HA 0.637 4.957 4.320 -0.000 0.000 0.262 61 K C -0.519 176.081 176.600 0.001 0.000 0.957 61 K CA -0.416 55.872 56.287 0.001 0.000 0.842 61 K CB 1.928 34.429 32.500 0.002 0.000 1.099 61 K HN 0.787 nan 8.250 nan 0.000 0.438 62 T N 0.646 115.200 114.554 0.000 0.000 2.812 62 T HA 0.325 4.675 4.350 -0.000 0.000 0.294 62 T C -1.317 173.383 174.700 0.001 0.000 1.159 62 T CA -0.920 61.180 62.100 0.000 0.000 1.008 62 T CB 1.012 69.879 68.868 -0.002 0.000 1.289 62 T HN 0.275 nan 8.240 nan 0.000 0.514 63 K N 1.041 121.442 120.400 0.002 0.000 2.144 63 K HA 0.713 5.033 4.320 -0.000 0.000 0.270 63 K C 0.380 176.976 176.600 -0.006 0.000 1.005 63 K CA -0.470 55.819 56.287 0.003 0.000 0.932 63 K CB 1.225 33.731 32.500 0.010 0.000 1.021 63 K HN 0.835 nan 8.250 nan 0.000 0.462 64 G N -0.349 108.447 108.800 -0.007 0.000 2.749 64 G HA2 0.551 4.511 3.960 -0.000 0.000 0.300 64 G HA3 0.551 4.511 3.960 -0.000 0.000 0.300 64 G C -1.396 173.484 174.900 -0.033 0.000 1.352 64 G CA -0.530 44.554 45.100 -0.026 0.000 0.789 64 G HN 0.266 nan 8.290 nan 0.000 0.509 65 V N 0.187 120.059 119.914 -0.071 0.000 2.881 65 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 65 V C -1.085 174.988 176.094 -0.035 0.000 1.070 65 V CA -0.561 61.681 62.300 -0.098 0.000 0.976 65 V CB 2.046 33.693 31.823 -0.294 0.000 1.038 65 V HN 0.719 nan 8.190 nan 0.000 0.446 66 D N 2.380 122.795 120.400 0.025 0.000 2.381 66 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 66 D C -0.523 175.827 176.300 0.083 0.000 1.297 66 D CA -0.311 53.712 54.000 0.039 0.000 0.931 66 D CB 0.813 41.638 40.800 0.040 0.000 1.334 66 D HN 0.445 nan 8.370 nan 0.000 0.535 67 I N 3.468 124.083 120.570 0.074 0.000 2.455 67 I HA -0.020 4.150 4.170 -0.000 0.000 0.303 67 I C 2.044 178.203 176.117 0.070 0.000 1.180 67 I CA 0.090 61.454 61.300 0.106 0.000 1.469 67 I CB 0.220 38.273 38.000 0.088 0.000 1.480 67 I HN 0.309 nan 8.210 nan 0.000 0.669 68 T N -0.513 114.080 114.554 0.065 0.000 2.881 68 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 68 T C 1.225 175.947 174.700 0.036 0.000 1.068 68 T CA 0.839 62.965 62.100 0.043 0.000 1.131 68 T CB -0.164 68.725 68.868 0.035 0.000 0.871 68 T HN 0.412 nan 8.240 nan 0.000 0.479 69 D N 1.122 121.546 120.400 0.040 0.000 2.403 69 D HA 0.064 4.704 4.640 -0.000 0.000 0.227 69 D C 1.605 177.923 176.300 0.029 0.000 0.995 69 D CA 0.298 54.312 54.000 0.024 0.000 0.928 69 D CB -0.243 40.568 40.800 0.019 0.000 0.887 69 D HN 0.442 nan 8.370 nan 0.000 0.529 70 L N 0.307 121.565 121.223 0.057 0.000 2.622 70 L HA -0.021 4.319 4.340 -0.000 0.000 0.233 70 L C 1.749 178.661 176.870 0.069 0.000 1.156 70 L CA 0.343 55.242 54.840 0.098 0.000 0.866 70 L CB -0.031 42.081 42.059 0.088 0.000 0.980 70 L HN -0.022 nan 8.230 nan 0.000 0.448 71 N N -0.379 118.341 118.700 0.034 0.000 2.432 71 N HA 0.024 4.764 4.740 -0.000 0.000 0.174 71 N C 0.242 175.753 175.510 0.001 0.000 1.037 71 N CA 0.417 53.478 53.050 0.020 0.000 0.892 71 N CB 0.270 38.766 38.487 0.015 0.000 1.049 71 N HN 0.284 nan 8.380 nan 0.000 0.442 72 N N 1.475 120.169 118.700 -0.009 0.000 3.234 72 N HA 0.291 5.031 4.740 -0.000 0.000 0.272 72 N C -0.660 174.812 175.510 -0.063 0.000 1.254 72 N CA 0.150 53.183 53.050 -0.027 0.000 1.087 72 N CB 1.001 39.478 38.487 -0.018 0.000 1.356 72 N HN 0.188 nan 8.380 nan 0.000 0.511 73 I N 0.574 121.093 120.570 -0.086 0.000 2.569 73 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 73 I C -0.726 175.305 176.117 -0.143 0.000 1.088 73 I CA -0.982 60.216 61.300 -0.171 0.000 1.047 73 I CB 2.675 40.494 38.000 -0.302 0.000 1.237 73 I HN -0.193 nan 8.210 nan 0.000 0.421 74 V N 6.937 126.761 119.914 -0.150 0.000 2.443 74 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 74 V C -0.096 175.919 176.094 -0.132 0.000 1.021 74 V CA -0.396 61.837 62.300 -0.111 0.000 0.848 74 V CB 2.063 33.841 31.823 -0.075 0.000 0.998 74 V HN 0.473 nan 8.190 nan 0.000 0.424 75 I N 5.901 126.399 120.570 -0.119 0.000 2.315 75 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 75 I C -0.328 175.751 176.117 -0.064 0.000 1.006 75 I CA -0.289 60.945 61.300 -0.109 0.000 1.265 75 I CB 1.391 39.333 38.000 -0.096 0.000 1.387 75 I HN 0.426 nan 8.210 nan 0.000 0.475 76 I N 6.362 126.898 120.570 -0.057 0.000 2.312 76 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 76 I C -0.016 176.086 176.117 -0.026 0.000 1.008 76 I CA -0.422 60.852 61.300 -0.043 0.000 1.226 76 I CB 1.091 39.060 38.000 -0.050 0.000 1.371 76 I HN 0.524 nan 8.210 nan 0.000 0.468 77 N N 7.619 126.310 118.700 -0.014 0.000 2.426 77 N HA 0.247 4.987 4.740 -0.000 0.000 0.257 77 N C 0.422 175.935 175.510 0.005 0.000 1.002 77 N CA -0.518 52.536 53.050 0.007 0.000 0.942 77 N CB 1.090 39.591 38.487 0.023 0.000 1.112 77 N HN 0.617 nan 8.380 nan 0.000 0.499 78 I N 1.782 122.357 120.570 0.008 0.000 3.749 78 I HA 0.182 4.352 4.170 -0.000 0.000 0.314 78 I C 0.308 176.439 176.117 0.022 0.000 1.278 78 I CA -0.329 60.969 61.300 -0.004 0.000 1.158 78 I CB -0.472 37.524 38.000 -0.006 0.000 1.018 78 I HN 0.399 nan 8.210 nan 0.000 0.435 79 L N -0.721 120.529 121.223 0.045 0.000 7.336 79 L HA -0.381 3.959 4.340 -0.000 0.000 0.172 79 L C 0.957 177.886 176.870 0.097 0.000 1.169 79 L CA 0.593 55.471 54.840 0.063 0.000 1.369 79 L CB -0.982 41.106 42.059 0.049 0.000 2.701 79 L HN 0.505 nan 8.230 nan 0.000 1.115 80 R N -1.554 119.003 120.500 0.096 0.000 4.026 80 R HA -0.257 4.083 4.340 -0.000 0.000 0.338 80 R C 0.840 177.375 176.300 0.392 0.000 0.241 80 R CA 1.661 57.866 56.100 0.175 0.000 1.115 80 R CB -1.895 28.494 30.300 0.148 0.000 1.047 80 R HN 1.273 nan 8.270 nan 0.000 0.539 81 A N 0.821 123.859 122.820 0.363 0.000 2.235 81 A HA 0.336 4.656 4.320 -0.000 0.000 0.208 81 A C 1.851 179.559 177.584 0.207 0.000 1.172 81 A CA 1.651 53.871 52.037 0.304 0.000 0.786 81 A CB -0.339 18.777 19.000 0.193 0.000 0.804 81 A HN 0.731 nan 8.150 nan 0.000 0.479 82 A N -0.621 122.306 122.820 0.178 0.000 2.206 82 A HA 0.220 4.540 4.320 -0.000 0.000 0.211 82 A C 1.922 179.578 177.584 0.120 0.000 1.158 82 A CA 1.075 53.184 52.037 0.119 0.000 0.761 82 A CB -0.426 18.626 19.000 0.086 0.000 0.801 82 A HN 0.272 nan 8.150 nan 0.000 0.473 83 V N 0.757 120.776 119.914 0.174 0.000 2.244 83 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 83 V C -0.076 176.092 176.094 0.124 0.000 1.042 83 V CA 2.485 64.879 62.300 0.156 0.000 1.006 83 V CB -1.412 30.538 31.823 0.212 0.000 0.641 83 V HN 0.358 nan 8.190 nan 0.000 0.446 84 P HA -0.167 nan 4.420 nan 0.000 0.216 84 P C 1.868 179.194 177.300 0.044 0.000 1.150 84 P CA 1.273 64.416 63.100 0.073 0.000 0.843 84 P CB -0.044 31.681 31.700 0.041 0.000 0.787 85 L N -0.625 120.625 121.223 0.045 0.000 2.005 85 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 85 L C 2.164 179.057 176.870 0.038 0.000 1.072 85 L CA 1.796 56.655 54.840 0.032 0.000 0.744 85 L CB -1.115 40.966 42.059 0.037 0.000 0.895 85 L HN -0.206 nan 8.230 nan 0.000 0.433 86 V N -0.235 119.707 119.914 0.046 0.000 2.594 86 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 86 V C 2.531 178.651 176.094 0.043 0.000 1.069 86 V CA 1.791 64.115 62.300 0.040 0.000 1.082 86 V CB -0.648 31.198 31.823 0.039 0.000 0.680 86 V HN 0.579 nan 8.190 nan 0.000 0.469 87 E N 0.448 120.675 120.200 0.045 0.000 2.047 87 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 87 E C 2.307 178.926 176.600 0.032 0.000 0.987 87 E CA 1.379 57.803 56.400 0.040 0.000 0.799 87 E CB -0.400 29.326 29.700 0.043 0.000 0.752 87 E HN 0.573 nan 8.360 nan 0.000 0.449 88 G N 0.821 109.637 108.800 0.027 0.000 2.408 88 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 88 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 88 G C 1.552 176.470 174.900 0.030 0.000 1.150 88 G CA 0.388 45.498 45.100 0.016 0.000 0.776 88 G HN 0.186 nan 8.290 nan 0.000 0.542 89 L N -0.136 121.121 121.223 0.058 0.000 2.141 89 L HA 0.073 4.412 4.340 -0.000 0.000 0.209 89 L C 2.729 179.712 176.870 0.188 0.000 1.094 89 L CA 0.375 55.290 54.840 0.125 0.000 0.763 89 L CB -0.198 41.919 42.059 0.096 0.000 0.908 89 L HN 0.181 nan 8.230 nan 0.000 0.437 90 L N -0.708 120.578 121.223 0.106 0.000 2.217 90 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 90 L C 2.425 179.335 176.870 0.067 0.000 1.107 90 L CA 0.608 55.509 54.840 0.102 0.000 0.783 90 L CB -0.309 41.784 42.059 0.057 0.000 0.919 90 L HN 0.160 nan 8.230 nan 0.000 0.442 91 K N 0.182 120.597 120.400 0.025 0.000 2.217 91 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 91 K C 1.901 178.454 176.600 -0.079 0.000 1.051 91 K CA 1.141 57.417 56.287 -0.019 0.000 0.952 91 K CB -0.177 32.308 32.500 -0.024 0.000 0.736 91 K HN 0.216 nan 8.250 nan 0.000 0.453 92 A N -0.204 122.542 122.820 -0.123 0.000 2.178 92 A HA 0.137 4.457 4.320 -0.000 0.000 0.211 92 A C 0.199 177.344 177.584 -0.732 0.000 1.157 92 A CA 0.213 52.022 52.037 -0.381 0.000 0.780 92 A CB -0.014 18.735 19.000 -0.420 0.000 0.828 92 A HN 0.151 nan 8.150 nan 0.000 0.476 93 F N -1.090 118.827 119.950 -0.056 0.000 2.769 93 F HA 0.333 4.860 4.527 0.000 0.000 0.358 93 F C -2.117 173.656 175.800 -0.046 0.000 1.285 93 F CA -1.688 56.274 58.000 -0.063 0.000 1.199 93 F CB 1.539 40.484 39.000 -0.090 0.000 1.558 93 F HN -0.014 nan 8.300 nan 0.000 0.583 94 P HA -0.173 nan 4.420 nan 0.000 0.217 94 P C 0.721 178.048 177.300 0.046 0.000 1.148 94 P CA 1.573 64.693 63.100 0.034 0.000 0.828 94 P CB 0.191 31.892 31.700 0.001 0.000 0.783 95 K N -1.184 119.254 120.400 0.063 0.000 2.410 95 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 95 K C 0.474 177.098 176.600 0.041 0.000 1.023 95 K CA -0.353 55.961 56.287 0.044 0.000 1.149 95 K CB 0.367 32.890 32.500 0.038 0.000 0.859 95 K HN 0.050 nan 8.250 nan 0.000 0.514 96 A N 1.610 124.466 122.820 0.060 0.000 2.331 96 A HA 0.358 4.678 4.320 -0.000 0.000 0.283 96 A C -0.153 177.429 177.584 -0.003 0.000 1.142 96 A CA -0.472 51.572 52.037 0.011 0.000 0.812 96 A CB 0.422 19.425 19.000 0.004 0.000 1.074 96 A HN 0.232 nan 8.150 nan 0.000 0.497 97 R N 0.322 120.806 120.500 -0.026 0.000 2.543 97 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 97 R C -0.083 176.199 176.300 -0.029 0.000 1.067 97 R CA -0.346 55.741 56.100 -0.021 0.000 1.142 97 R CB 0.792 31.077 30.300 -0.025 0.000 1.110 97 R HN 0.862 nan 8.270 nan 0.000 0.549 98 Q N -0.029 119.760 119.800 -0.019 0.000 2.375 98 Q HA 0.574 4.914 4.340 -0.000 0.000 0.271 98 Q C -1.316 174.672 176.000 -0.021 0.000 1.074 98 Q CA -0.770 55.022 55.803 -0.018 0.000 0.808 98 Q CB 2.323 31.060 28.738 -0.001 0.000 1.327 98 Q HN 0.769 nan 8.270 nan 0.000 0.441 99 G N 0.889 109.672 108.800 -0.029 0.000 2.574 99 G HA2 0.672 4.632 3.960 -0.000 0.000 0.299 99 G HA3 0.672 4.632 3.960 -0.000 0.000 0.299 99 G C -1.251 173.629 174.900 -0.033 0.000 1.298 99 G CA -0.306 44.769 45.100 -0.042 0.000 0.952 99 G HN 0.833 nan 8.290 nan 0.000 0.477 100 V N -1.143 118.746 119.914 -0.042 0.000 3.078 100 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 100 V C -0.507 175.541 176.094 -0.077 0.000 1.138 100 V CA -1.184 61.109 62.300 -0.012 0.000 1.007 100 V CB 1.652 33.526 31.823 0.085 0.000 1.045 100 V HN 1.184 nan 8.190 nan 0.000 0.432 101 I N 0.102 120.634 120.570 -0.063 0.000 2.692 101 I HA 0.911 5.081 4.170 -0.000 0.000 0.293 101 I C 0.008 176.016 176.117 -0.181 0.000 1.200 101 I CA -0.751 60.459 61.300 -0.151 0.000 1.036 101 I CB 2.073 39.967 38.000 -0.176 0.000 1.258 101 I HN 0.935 nan 8.210 nan 0.000 0.421 102 G N 3.497 112.064 108.800 -0.388 0.000 2.367 102 G HA2 0.800 4.760 3.960 -0.000 0.000 0.314 102 G HA3 0.800 4.760 3.960 -0.000 0.000 0.314 102 G C -0.945 173.240 174.900 -1.191 0.000 1.130 102 G CA -0.570 44.008 45.100 -0.869 0.000 0.864 102 G HN 1.135 nan 8.290 nan 0.000 0.486 103 A N 1.013 123.409 122.820 -0.706 0.000 2.517 103 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 103 A C -0.524 177.120 177.584 0.100 0.000 1.050 103 A CA -0.555 51.300 52.037 -0.303 0.000 0.694 103 A CB 1.722 20.625 19.000 -0.162 0.000 1.277 103 A HN 0.907 nan 8.150 nan 0.000 0.400 104 S N 1.281 117.107 115.700 0.210 0.000 2.614 104 S HA 0.528 4.998 4.470 -0.000 0.000 0.288 104 S C -0.092 174.625 174.600 0.194 0.000 1.137 104 S CA -0.794 57.549 58.200 0.238 0.000 0.992 104 S CB 1.307 64.684 63.200 0.296 0.000 1.026 104 S HN 0.888 nan 8.310 nan 0.000 0.486 105 R N 1.053 121.633 120.500 0.133 0.000 2.641 105 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 105 R C -0.478 175.891 176.300 0.115 0.000 1.074 105 R CA -0.673 55.495 56.100 0.114 0.000 1.133 105 R CB 0.003 30.351 30.300 0.081 0.000 1.029 105 R HN 0.299 nan 8.270 nan 0.000 0.488 106 V N 1.604 121.578 119.914 0.100 0.000 2.617 106 V HA -0.068 4.052 4.120 -0.000 0.000 0.304 106 V C 0.712 176.843 176.094 0.062 0.000 1.040 106 V CA 0.402 62.748 62.300 0.078 0.000 1.149 106 V CB 0.508 32.365 31.823 0.056 0.000 0.914 106 V HN 0.818 nan 8.190 nan 0.000 0.487 107 E N 4.395 124.627 120.200 0.054 0.000 2.001 107 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 107 E C -1.126 175.493 176.600 0.032 0.000 1.045 107 E CA -0.388 56.038 56.400 0.043 0.000 0.833 107 E CB 1.124 30.849 29.700 0.042 0.000 1.077 107 E HN 0.525 nan 8.360 nan 0.000 0.397 108 V N 4.889 124.822 119.914 0.031 0.000 2.370 108 V HA 0.029 4.149 4.120 -0.000 0.000 0.279 108 V C -0.060 176.047 176.094 0.022 0.000 1.029 108 V CA -0.818 61.496 62.300 0.024 0.000 0.870 108 V CB 1.388 33.226 31.823 0.024 0.000 0.984 108 V HN 0.793 nan 8.190 nan 0.000 0.451 109 D N 4.317 124.727 120.400 0.018 0.000 2.923 109 D HA 0.311 4.951 4.640 -0.000 0.000 0.220 109 D C 0.337 176.647 176.300 0.017 0.000 1.099 109 D CA 2.313 56.322 54.000 0.016 0.000 0.807 109 D CB 0.102 40.909 40.800 0.012 0.000 1.155 109 D HN 1.079 nan 8.370 nan 0.000 0.524 110 G N 2.932 111.743 108.800 0.018 0.000 2.351 110 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.472 110 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.472 110 G C 0.330 175.243 174.900 0.023 0.000 1.570 110 G CA -0.421 44.690 45.100 0.018 0.000 0.921 110 G HN 0.407 nan 8.290 nan 0.000 0.674 111 K N -0.182 120.230 120.400 0.021 0.000 2.167 111 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 111 K C 1.290 177.910 176.600 0.033 0.000 1.052 111 K CA 0.982 57.285 56.287 0.026 0.000 0.956 111 K CB 0.249 32.761 32.500 0.020 0.000 0.735 111 K HN 0.648 nan 8.250 nan 0.000 0.451 112 E N 0.853 121.069 120.200 0.027 0.000 2.392 112 E HA 0.101 4.451 4.350 -0.000 0.000 0.256 112 E C -1.117 175.504 176.600 0.035 0.000 1.145 112 E CA -0.365 56.053 56.400 0.030 0.000 0.929 112 E CB 0.864 30.576 29.700 0.018 0.000 0.998 112 E HN -0.225 nan 8.360 nan 0.000 0.442 113 V N 3.848 123.785 119.914 0.038 0.000 2.588 113 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 113 V C -2.188 173.922 176.094 0.026 0.000 1.042 113 V CA -1.573 60.751 62.300 0.040 0.000 0.877 113 V CB 1.385 33.241 31.823 0.055 0.000 0.996 113 V HN 0.786 nan 8.190 nan 0.000 0.425 114 P HA 0.420 nan 4.420 nan 0.000 0.276 114 P C 0.249 177.567 177.300 0.030 0.000 1.261 114 P CA -0.524 62.588 63.100 0.021 0.000 0.800 114 P CB 1.023 32.741 31.700 0.030 0.000 1.066 115 K N -0.296 120.119 120.400 0.025 0.000 2.354 115 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 115 K C -0.423 176.286 176.600 0.182 0.000 1.045 115 K CA 0.562 56.896 56.287 0.080 0.000 1.026 115 K CB 0.211 32.654 32.500 -0.095 0.000 0.866 115 K HN 0.410 nan 8.250 nan 0.000 0.530 116 D N 1.231 121.706 120.400 0.125 0.000 2.432 116 D HA 0.246 4.886 4.640 -0.000 0.000 0.265 116 D C -0.845 175.503 176.300 0.079 0.000 1.160 116 D CA -0.002 54.068 54.000 0.116 0.000 0.911 116 D CB 0.720 41.586 40.800 0.110 0.000 1.052 116 D HN -0.056 nan 8.370 nan 0.000 0.508 117 M N 0.332 119.978 119.600 0.076 0.000 2.578 117 M HA 0.411 4.891 4.480 -0.000 0.000 0.321 117 M C -0.131 176.208 176.300 0.065 0.000 1.182 117 M CA -1.099 54.239 55.300 0.064 0.000 0.965 117 M CB 1.731 34.369 32.600 0.063 0.000 1.694 117 M HN -0.041 nan 8.290 nan 0.000 0.461 118 D N 0.733 121.170 120.400 0.061 0.000 2.329 118 D HA 0.538 5.178 4.640 -0.000 0.000 0.246 118 D C -1.477 174.874 176.300 0.084 0.000 1.111 118 D CA -0.208 53.832 54.000 0.066 0.000 0.941 118 D CB 1.297 42.132 40.800 0.058 0.000 1.169 118 D HN 0.332 nan 8.370 nan 0.000 0.441 119 V N 2.950 122.923 119.914 0.097 0.000 2.656 119 V HA 0.196 4.315 4.120 -0.000 0.000 0.307 119 V C -0.980 175.228 176.094 0.189 0.000 1.051 119 V CA -0.967 61.407 62.300 0.123 0.000 0.893 119 V CB 1.564 33.435 31.823 0.080 0.000 0.999 119 V HN 0.488 nan 8.190 nan 0.000 0.426 120 Y N 5.386 125.725 120.300 0.066 0.000 2.341 120 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 120 Y C -0.085 175.854 175.900 0.065 0.000 0.997 120 Y CA -1.507 56.643 58.100 0.083 0.000 1.149 120 Y CB 1.021 39.557 38.460 0.127 0.000 1.171 120 Y HN 0.546 nan 8.280 nan 0.000 0.494 121 I N 9.273 129.778 120.570 -0.108 0.000 2.276 121 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 121 I C 0.006 175.765 176.117 -0.597 0.000 1.109 121 I CA -0.347 60.736 61.300 -0.362 0.000 1.229 121 I CB 0.153 38.052 38.000 -0.169 0.000 1.452 121 I HN 0.744 nan 8.210 nan 0.000 0.497 122 Y N 5.273 125.129 120.300 -0.740 0.000 2.337 122 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 122 Y C 0.376 176.193 175.900 -0.139 0.000 1.123 122 Y CA 0.159 57.858 58.100 -0.668 0.000 1.201 122 Y CB -0.540 37.558 38.460 -0.604 0.000 1.011 122 Y HN 0.372 nan 8.280 nan 0.000 0.545 123 Y N 1.751 121.826 120.300 -0.374 0.000 2.409 123 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 123 Y C -1.006 174.774 175.900 -0.200 0.000 0.973 123 Y CA -2.644 55.366 58.100 -0.151 0.000 1.064 123 Y CB 1.595 40.033 38.460 -0.037 0.000 1.207 123 Y HN 0.007 nan 8.280 nan 0.000 0.452 124 K N 5.116 125.084 120.400 -0.720 0.000 2.652 124 K HA 0.414 4.734 4.320 -0.000 0.000 0.249 124 K C -1.980 174.237 176.600 -0.637 0.000 0.986 124 K CA -0.745 55.210 56.287 -0.554 0.000 0.867 124 K CB 0.862 33.189 32.500 -0.288 0.000 1.201 124 K HN 0.470 nan 8.250 nan 0.000 0.450 125 K N 5.103 125.163 120.400 -0.566 0.000 2.604 125 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 125 K C -1.490 174.997 176.600 -0.189 0.000 0.956 125 K CA -0.316 55.756 56.287 -0.359 0.000 0.896 125 K CB 0.806 33.106 32.500 -0.333 0.000 1.131 125 K HN 0.529 nan 8.250 nan 0.000 0.440 126 I N 4.664 125.150 120.570 -0.140 0.000 2.545 126 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 126 I C -1.978 174.098 176.117 -0.067 0.000 1.040 126 I CA -2.337 58.906 61.300 -0.094 0.000 1.068 126 I CB 2.081 40.025 38.000 -0.094 0.000 1.251 126 I HN 0.426 nan 8.210 nan 0.000 0.424 127 P HA 0.100 nan 4.420 nan 0.000 0.272 127 P C -1.040 176.237 177.300 -0.039 0.000 1.230 127 P CA -0.356 62.720 63.100 -0.039 0.000 0.788 127 P CB 0.404 32.084 31.700 -0.035 0.000 0.949 128 D N 1.295 121.676 120.400 -0.032 0.000 2.450 128 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 128 D C 0.255 176.538 176.300 -0.029 0.000 1.162 128 D CA 0.551 54.534 54.000 -0.029 0.000 0.879 128 D CB 0.377 41.163 40.800 -0.023 0.000 1.163 128 D HN 0.239 nan 8.370 nan 0.000 0.472 129 I N 3.601 124.154 120.570 -0.030 0.000 2.269 129 I HA 0.071 4.241 4.170 -0.000 0.000 0.293 129 I C 0.831 176.934 176.117 -0.023 0.000 1.106 129 I CA -0.405 60.878 61.300 -0.028 0.000 1.248 129 I CB 0.240 38.222 38.000 -0.029 0.000 1.444 129 I HN -0.013 nan 8.210 nan 0.000 0.497 130 R N 4.983 125.471 120.500 -0.021 0.000 2.483 130 R HA 0.162 4.502 4.340 -0.000 0.000 0.329 130 R C 0.496 176.786 176.300 -0.016 0.000 0.961 130 R CA -0.307 55.783 56.100 -0.017 0.000 1.041 130 R CB 0.262 30.552 30.300 -0.016 0.000 0.930 130 R HN 0.696 nan 8.270 nan 0.000 0.413 131 A N 3.831 126.641 122.820 -0.017 0.000 2.566 131 A HA -0.023 4.297 4.320 -0.000 0.000 0.245 131 A C 0.570 178.143 177.584 -0.018 0.000 1.056 131 A CA 0.277 52.303 52.037 -0.019 0.000 0.757 131 A CB -0.059 18.929 19.000 -0.019 0.000 0.979 131 A HN 0.973 nan 8.150 nan 0.000 0.508 132 K N 0.218 120.607 120.400 -0.019 0.000 3.495 132 K HA -0.229 4.091 4.320 -0.000 0.000 0.315 132 K C 0.608 177.203 176.600 -0.009 0.000 1.301 132 K CA 1.220 57.497 56.287 -0.017 0.000 0.985 132 K CB -2.003 30.485 32.500 -0.020 0.000 1.244 132 K HN 0.491 nan 8.250 nan 0.000 0.433 133 V N -0.125 119.784 119.914 -0.009 0.000 3.090 133 V HA 0.038 4.158 4.120 -0.000 0.000 0.237 133 V C 0.825 176.915 176.094 -0.006 0.000 1.209 133 V CA 0.509 62.806 62.300 -0.006 0.000 1.209 133 V CB 0.268 32.086 31.823 -0.008 0.000 0.971 133 V HN 0.176 nan 8.190 nan 0.000 0.477 134 D N 1.711 122.104 120.400 -0.011 0.000 2.344 134 D HA 0.231 4.871 4.640 -0.000 0.000 0.244 134 D C -0.363 175.933 176.300 -0.006 0.000 1.134 134 D CA 0.239 54.228 54.000 -0.018 0.000 0.930 134 D CB 0.447 41.231 40.800 -0.027 0.000 1.175 134 D HN 0.270 nan 8.370 nan 0.000 0.437 135 N N 0.607 119.293 118.700 -0.024 0.000 2.483 135 N HA 0.212 4.952 4.740 -0.000 0.000 0.267 135 N C -0.905 174.584 175.510 -0.034 0.000 0.998 135 N CA -0.435 52.622 53.050 0.012 0.000 0.918 135 N CB 2.170 40.656 38.487 -0.002 0.000 1.215 135 N HN 0.050 nan 8.380 nan 0.000 0.500 136 V N 3.774 123.702 119.914 0.022 0.000 2.465 136 V HA 0.409 4.529 4.120 -0.000 0.000 0.279 136 V C 0.426 176.528 176.094 0.013 0.000 1.045 136 V CA -0.318 61.974 62.300 -0.014 0.000 0.938 136 V CB 1.045 32.865 31.823 -0.005 0.000 0.986 136 V HN 0.501 nan 8.190 nan 0.000 0.467 137 I N 6.139 126.661 120.570 -0.081 0.000 2.410 137 I HA 0.466 4.636 4.170 -0.000 0.000 0.286 137 I C -0.557 175.525 176.117 -0.058 0.000 1.009 137 I CA -0.319 60.931 61.300 -0.084 0.000 1.111 137 I CB 1.695 39.534 38.000 -0.270 0.000 1.262 137 I HN 0.422 nan 8.210 nan 0.000 0.443 138 I N 5.780 126.342 120.570 -0.013 0.000 2.312 138 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 138 I C 0.431 176.549 176.117 0.002 0.000 1.008 138 I CA -0.361 60.930 61.300 -0.015 0.000 1.226 138 I CB 1.546 39.537 38.000 -0.016 0.000 1.371 138 I HN 0.583 nan 8.210 nan 0.000 0.468 139 A N 4.747 127.567 122.820 0.001 0.000 2.301 139 A HA 0.639 4.959 4.320 -0.000 0.000 0.312 139 A C -0.783 176.819 177.584 0.031 0.000 1.182 139 A CA -0.251 51.797 52.037 0.019 0.000 0.826 139 A CB 0.790 19.801 19.000 0.018 0.000 1.134 139 A HN 0.721 nan 8.150 nan 0.000 0.501 140 D N 2.699 123.125 120.400 0.043 0.000 2.419 140 D HA 0.370 5.010 4.640 -0.000 0.000 0.219 140 D C -2.324 174.012 176.300 0.060 0.000 1.349 140 D CA -1.050 52.979 54.000 0.049 0.000 0.964 140 D CB 1.623 42.447 40.800 0.039 0.000 1.463 140 D HN 0.089 nan 8.370 nan 0.000 0.573 141 P HA -0.150 nan 4.420 nan 0.000 0.222 141 P C 0.000 177.345 177.300 0.074 0.000 1.159 141 P CA 1.677 64.822 63.100 0.075 0.000 0.920 141 P CB 0.158 31.918 31.700 0.100 0.000 0.793 142 M N -1.763 117.878 119.600 0.068 0.000 2.326 142 M HA 0.320 4.800 4.480 -0.000 0.000 0.292 142 M C -0.837 175.493 176.300 0.050 0.000 1.081 142 M CA -0.395 54.942 55.300 0.062 0.000 0.919 142 M CB 2.886 35.523 32.600 0.063 0.000 1.634 142 M HN -0.302 nan 8.290 nan 0.000 0.451 143 I N 2.237 122.839 120.570 0.052 0.000 2.361 143 I HA 0.352 4.521 4.170 -0.000 0.000 0.282 143 I C 0.779 176.931 176.117 0.058 0.000 1.075 143 I CA -0.175 61.153 61.300 0.047 0.000 1.205 143 I CB 1.076 39.101 38.000 0.041 0.000 1.406 143 I HN 0.912 nan 8.210 nan 0.000 0.481 144 A N 4.146 127.002 122.820 0.059 0.000 1.864 144 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 144 A C 2.098 179.768 177.584 0.144 0.000 1.266 144 A CA 1.681 53.768 52.037 0.084 0.000 0.612 144 A CB -0.460 18.567 19.000 0.046 0.000 0.940 144 A HN 0.598 nan 8.150 nan 0.000 0.463 145 T N -4.859 109.775 114.554 0.134 0.000 3.014 145 T HA 0.454 4.803 4.350 -0.000 0.000 0.250 145 T C 1.009 175.782 174.700 0.122 0.000 1.060 145 T CA 1.218 63.448 62.100 0.218 0.000 1.040 145 T CB 0.280 69.256 68.868 0.180 0.000 0.971 145 T HN 1.882 nan 8.240 nan 0.000 0.497 146 A N 0.680 123.536 122.820 0.060 0.000 2.847 146 A HA -0.225 4.095 4.320 -0.000 0.000 0.263 146 A C 1.753 179.355 177.584 0.028 0.000 1.391 146 A CA 1.182 53.230 52.037 0.019 0.000 0.866 146 A CB -2.615 16.364 19.000 -0.035 0.000 1.057 146 A HN 0.590 nan 8.150 nan 0.000 0.673 147 S N -1.015 114.717 115.700 0.053 0.000 2.368 147 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 147 S C 1.957 176.584 174.600 0.045 0.000 1.029 147 S CA 1.923 60.157 58.200 0.057 0.000 0.988 147 S CB -0.307 62.935 63.200 0.070 0.000 0.838 147 S HN 0.849 nan 8.310 nan 0.000 0.462 148 T N 2.637 117.213 114.554 0.036 0.000 2.737 148 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 148 T C 1.897 176.603 174.700 0.010 0.000 1.038 148 T CA 0.947 63.060 62.100 0.023 0.000 1.144 148 T CB -0.259 68.620 68.868 0.018 0.000 0.866 148 T HN 0.172 nan 8.240 nan 0.000 0.434 149 M N 0.977 120.583 119.600 0.010 0.000 2.106 149 M HA -0.035 4.445 4.480 -0.000 0.000 0.259 149 M C 2.282 178.579 176.300 -0.004 0.000 1.068 149 M CA 1.422 56.720 55.300 -0.004 0.000 1.100 149 M CB -1.390 31.209 32.600 -0.001 0.000 1.351 149 M HN 0.264 nan 8.290 nan 0.000 0.404 150 L N -0.734 120.505 121.223 0.026 0.000 1.994 150 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 150 L C 2.541 179.442 176.870 0.051 0.000 1.071 150 L CA 1.299 56.177 54.840 0.064 0.000 0.745 150 L CB -0.790 41.315 42.059 0.077 0.000 0.892 150 L HN 0.203 nan 8.230 nan 0.000 0.431 151 K N 0.211 120.633 120.400 0.037 0.000 2.044 151 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 151 K C 1.800 178.402 176.600 0.003 0.000 1.049 151 K CA 1.635 57.941 56.287 0.030 0.000 0.927 151 K CB -0.530 31.988 32.500 0.030 0.000 0.713 151 K HN 0.082 nan 8.250 nan 0.000 0.443 152 V N 0.969 120.870 119.914 -0.020 0.000 2.261 152 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 152 V C 2.335 178.391 176.094 -0.064 0.000 1.047 152 V CA 1.882 64.154 62.300 -0.046 0.000 1.015 152 V CB -0.512 31.279 31.823 -0.054 0.000 0.642 152 V HN 0.272 nan 8.190 nan 0.000 0.446 153 L N 0.011 121.177 121.223 -0.096 0.000 2.081 153 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 153 L C 2.649 179.422 176.870 -0.161 0.000 1.080 153 L CA 2.077 56.792 54.840 -0.207 0.000 0.754 153 L CB -0.653 41.173 42.059 -0.388 0.000 0.893 153 L HN 0.470 nan 8.230 nan 0.000 0.433 154 E N -0.091 120.091 120.200 -0.029 0.000 2.118 154 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 154 E C 2.023 178.633 176.600 0.017 0.000 0.992 154 E CA 1.103 57.535 56.400 0.052 0.000 0.804 154 E CB 0.190 29.940 29.700 0.084 0.000 0.741 154 E HN 0.430 nan 8.360 nan 0.000 0.458 155 E N -0.002 120.190 120.200 -0.013 0.000 2.046 155 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 155 E C 2.302 178.884 176.600 -0.029 0.000 0.982 155 E CA 0.845 57.233 56.400 -0.020 0.000 0.800 155 E CB -0.151 29.529 29.700 -0.034 0.000 0.756 155 E HN 0.171 nan 8.360 nan 0.000 0.449 156 V N 1.256 121.141 119.914 -0.049 0.000 2.332 156 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 156 V C 2.646 178.722 176.094 -0.029 0.000 1.055 156 V CA 1.351 63.623 62.300 -0.046 0.000 1.038 156 V CB -0.726 31.060 31.823 -0.063 0.000 0.651 156 V HN 0.042 nan 8.190 nan 0.000 0.450 157 V N -0.013 119.881 119.914 -0.033 0.000 2.282 157 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 157 V C 2.472 178.577 176.094 0.018 0.000 1.057 157 V CA 2.330 64.640 62.300 0.017 0.000 1.032 157 V CB -0.803 31.063 31.823 0.072 0.000 0.645 157 V HN 0.557 nan 8.190 nan 0.000 0.447 158 K N 0.231 120.641 120.400 0.016 0.000 2.218 158 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 158 K C 2.160 178.757 176.600 -0.006 0.000 1.046 158 K CA 1.424 57.717 56.287 0.009 0.000 0.933 158 K CB -0.414 32.091 32.500 0.009 0.000 0.728 158 K HN 0.519 nan 8.250 nan 0.000 0.454 159 A N 1.666 124.479 122.820 -0.012 0.000 2.067 159 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 159 A C 0.732 178.305 177.584 -0.020 0.000 1.158 159 A CA 0.982 53.009 52.037 -0.017 0.000 0.661 159 A CB -0.480 18.508 19.000 -0.021 0.000 0.801 159 A HN 0.551 nan 8.150 nan 0.000 0.452 160 N N -1.692 116.994 118.700 -0.023 0.000 2.726 160 N HA -0.097 4.643 4.740 -0.000 0.000 0.253 160 N C -2.615 172.876 175.510 -0.032 0.000 1.059 160 N CA 0.701 53.728 53.050 -0.039 0.000 0.701 160 N CB -1.352 37.110 38.487 -0.041 0.000 0.899 160 N HN 0.249 nan 8.380 nan 0.000 0.548 161 P HA -0.012 nan 4.420 nan 0.000 0.278 161 P C 0.854 178.153 177.300 -0.001 0.000 1.270 161 P CA -0.192 62.908 63.100 -0.000 0.000 0.800 161 P CB 0.503 32.218 31.700 0.024 0.000 1.142 162 K N 0.165 120.575 120.400 0.017 0.000 2.334 162 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 162 K C 0.316 176.953 176.600 0.061 0.000 1.045 162 K CA 0.680 56.980 56.287 0.022 0.000 1.004 162 K CB 0.506 33.017 32.500 0.019 0.000 0.837 162 K HN 0.300 nan 8.250 nan 0.000 0.510 163 R N -0.109 120.446 120.500 0.091 0.000 2.728 163 R HA 0.339 4.679 4.340 -0.000 0.000 0.259 163 R C -1.772 174.615 176.300 0.145 0.000 1.057 163 R CA -0.448 55.736 56.100 0.140 0.000 0.908 163 R CB 1.042 31.426 30.300 0.140 0.000 1.259 163 R HN -0.020 nan 8.270 nan 0.000 0.472 164 I N 3.409 124.055 120.570 0.127 0.000 2.545 164 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 164 I C -1.246 174.891 176.117 0.033 0.000 1.040 164 I CA -0.850 60.515 61.300 0.107 0.000 1.068 164 I CB 1.861 39.907 38.000 0.077 0.000 1.251 164 I HN 0.522 nan 8.210 nan 0.000 0.424 165 Y N 5.532 125.843 120.300 0.018 0.000 2.499 165 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 165 Y C -0.273 175.631 175.900 0.007 0.000 0.987 165 Y CA -0.752 57.367 58.100 0.031 0.000 1.044 165 Y CB 2.189 40.581 38.460 -0.113 0.000 1.245 165 Y HN 0.292 nan 8.280 nan 0.000 0.461 166 I N 3.178 123.883 120.570 0.225 0.000 2.447 166 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 166 I C -1.253 174.978 176.117 0.190 0.000 1.023 166 I CA -0.896 60.490 61.300 0.142 0.000 1.083 166 I CB 1.631 39.682 38.000 0.086 0.000 1.245 166 I HN 0.225 nan 8.210 nan 0.000 0.434 167 V N 4.966 124.957 119.914 0.127 0.000 2.555 167 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 167 V C -0.166 175.993 176.094 0.108 0.000 1.038 167 V CA -0.378 62.004 62.300 0.137 0.000 0.887 167 V CB 1.827 33.691 31.823 0.069 0.000 0.991 167 V HN 0.896 nan 8.190 nan 0.000 0.434 168 S N 3.529 119.302 115.700 0.121 0.000 2.588 168 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 168 S C -0.058 174.597 174.600 0.092 0.000 1.157 168 S CA -0.787 57.469 58.200 0.092 0.000 0.824 168 S CB 1.609 64.859 63.200 0.084 0.000 1.126 168 S HN 0.240 nan 8.310 nan 0.000 0.464 169 I N 0.713 121.326 120.570 0.072 0.000 2.405 169 I HA 0.334 4.504 4.170 -0.000 0.000 0.236 169 I C 0.777 176.934 176.117 0.067 0.000 1.071 169 I CA 0.825 62.161 61.300 0.061 0.000 1.398 169 I CB -0.938 37.084 38.000 0.036 0.000 1.162 169 I HN 0.617 nan 8.210 nan 0.000 0.432 170 I N 0.172 120.782 120.570 0.068 0.000 2.404 170 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 170 I C -0.073 176.085 176.117 0.068 0.000 0.992 170 I CA -0.246 61.095 61.300 0.068 0.000 1.149 170 I CB 1.881 39.925 38.000 0.073 0.000 1.315 170 I HN -0.016 nan 8.210 nan 0.000 0.446 171 S N 3.964 119.703 115.700 0.064 0.000 2.707 171 S HA 0.332 4.802 4.470 -0.000 0.000 0.303 171 S C -0.188 174.449 174.600 0.062 0.000 1.132 171 S CA -0.597 57.640 58.200 0.061 0.000 1.046 171 S CB 1.146 64.380 63.200 0.057 0.000 1.004 171 S HN 0.752 nan 8.310 nan 0.000 0.483 172 S N 3.208 118.952 115.700 0.074 0.000 2.563 172 S HA 0.100 4.570 4.470 -0.000 0.000 0.284 172 S C 1.070 175.722 174.600 0.087 0.000 1.331 172 S CA 0.072 58.326 58.200 0.091 0.000 1.047 172 S CB 0.651 63.926 63.200 0.125 0.000 0.859 172 S HN 0.864 nan 8.310 nan 0.000 0.514 173 E N 1.334 121.588 120.200 0.091 0.000 2.110 173 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 173 E C 1.545 178.205 176.600 0.101 0.000 0.988 173 E CA 1.436 57.883 56.400 0.078 0.000 0.804 173 E CB -0.293 29.451 29.700 0.073 0.000 0.745 173 E HN 0.894 nan 8.360 nan 0.000 0.458 174 Y N 0.162 120.471 120.300 0.016 0.000 2.224 174 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 174 Y C 1.960 177.869 175.900 0.014 0.000 1.146 174 Y CA 1.871 59.980 58.100 0.014 0.000 1.182 174 Y CB -0.689 37.782 38.460 0.018 0.000 0.983 174 Y HN 0.063 nan 8.280 nan 0.000 0.524 175 G N -0.440 108.340 108.800 -0.032 0.000 2.414 175 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 175 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 175 G C 1.714 176.545 174.900 -0.115 0.000 1.188 175 G CA 1.425 46.458 45.100 -0.112 0.000 0.783 175 G HN 0.340 nan 8.290 nan 0.000 0.537 176 V N 1.766 121.649 119.914 -0.051 0.000 2.252 176 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 176 V C 2.714 178.759 176.094 -0.080 0.000 1.056 176 V CA 2.063 64.336 62.300 -0.045 0.000 1.022 176 V CB -0.624 31.189 31.823 -0.018 0.000 0.641 176 V HN 0.441 nan 8.190 nan 0.000 0.445 177 N N 0.574 119.218 118.700 -0.092 0.000 2.036 177 N HA -0.267 4.473 4.740 -0.000 0.000 0.195 177 N C 1.979 177.395 175.510 -0.156 0.000 1.037 177 N CA 2.432 55.419 53.050 -0.105 0.000 0.855 177 N CB -0.231 38.208 38.487 -0.080 0.000 1.033 177 N HN 0.566 nan 8.380 nan 0.000 0.423 178 K N 0.342 120.583 120.400 -0.266 0.000 2.032 178 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 178 K C 2.308 178.819 176.600 -0.148 0.000 1.048 178 K CA 1.318 57.444 56.287 -0.268 0.000 0.927 178 K CB -0.126 32.111 32.500 -0.439 0.000 0.712 178 K HN 0.203 nan 8.250 nan 0.000 0.441 179 I N 0.854 121.358 120.570 -0.110 0.000 2.113 179 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 179 I C 2.269 178.361 176.117 -0.041 0.000 1.070 179 I CA 1.205 62.486 61.300 -0.032 0.000 1.332 179 I CB -0.307 37.676 38.000 -0.029 0.000 1.044 179 I HN 0.177 nan 8.210 nan 0.000 0.402 180 L N 0.629 121.806 121.223 -0.078 0.000 2.131 180 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 180 L C 2.780 179.584 176.870 -0.110 0.000 1.092 180 L CA 1.540 56.320 54.840 -0.101 0.000 0.759 180 L CB -0.546 41.458 42.059 -0.091 0.000 0.903 180 L HN 0.395 nan 8.230 nan 0.000 0.435 181 S N -0.703 114.933 115.700 -0.107 0.000 2.406 181 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 181 S C 1.943 176.458 174.600 -0.142 0.000 1.020 181 S CA 0.866 59.002 58.200 -0.106 0.000 0.965 181 S CB -0.114 63.030 63.200 -0.094 0.000 0.798 181 S HN 0.376 nan 8.310 nan 0.000 0.488 182 K N 0.039 120.324 120.400 -0.191 0.000 2.211 182 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 182 K C -0.529 175.737 176.600 -0.557 0.000 1.052 182 K CA 0.466 56.538 56.287 -0.358 0.000 0.973 182 K CB 0.157 32.420 32.500 -0.396 0.000 0.766 182 K HN 0.486 nan 8.250 nan 0.000 0.466 183 Y N 0.184 120.365 120.300 -0.198 0.000 2.748 183 Y HA 0.272 4.822 4.550 -0.000 0.000 0.359 183 Y C -2.199 173.364 175.900 -0.562 0.000 1.030 183 Y CA -2.220 55.617 58.100 -0.439 0.000 1.169 183 Y CB 1.693 39.791 38.460 -0.604 0.000 1.127 183 Y HN 0.109 nan 8.280 nan 0.000 0.644 184 P HA -0.211 nan 4.420 nan 0.000 0.218 184 P C 1.323 178.519 177.300 -0.173 0.000 1.148 184 P CA 1.507 64.525 63.100 -0.136 0.000 0.822 184 P CB -0.074 31.616 31.700 -0.016 0.000 0.784 185 F N -2.202 117.718 119.950 -0.050 0.000 2.699 185 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 185 F C 0.799 176.474 175.800 -0.209 0.000 1.154 185 F CA -0.318 57.612 58.000 -0.116 0.000 1.457 185 F CB -1.349 37.623 39.000 -0.046 0.000 1.106 185 F HN -0.216 nan 8.300 nan 0.000 0.585 186 I N 0.993 121.196 120.570 -0.611 0.000 2.529 186 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 186 I C -0.615 175.309 176.117 -0.323 0.000 1.082 186 I CA -0.541 60.511 61.300 -0.415 0.000 1.406 186 I CB 0.471 38.219 38.000 -0.420 0.000 1.405 186 I HN -0.057 nan 8.210 nan 0.000 0.548 187 Y N 6.706 126.893 120.300 -0.189 0.000 2.504 187 Y HA 0.254 4.804 4.550 -0.000 0.000 0.351 187 Y C -0.037 175.934 175.900 0.118 0.000 0.988 187 Y CA -0.534 57.524 58.100 -0.069 0.000 1.239 187 Y CB 0.686 38.902 38.460 -0.407 0.000 1.128 187 Y HN 0.325 nan 8.280 nan 0.000 0.525 188 L N 5.782 127.164 121.223 0.265 0.000 2.283 188 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 188 L C -1.524 175.534 176.870 0.313 0.000 1.033 188 L CA -0.745 54.248 54.840 0.254 0.000 0.848 188 L CB -0.575 41.542 42.059 0.096 0.000 1.226 188 L HN 0.240 nan 8.230 nan 0.000 0.429 189 F N 3.249 123.304 119.950 0.174 0.000 2.379 189 F HA 0.748 5.275 4.527 -0.000 0.000 0.332 189 F C 0.925 176.797 175.800 0.120 0.000 1.096 189 F CA -0.055 58.048 58.000 0.172 0.000 1.105 189 F CB 1.844 40.931 39.000 0.145 0.000 1.189 189 F HN 0.574 nan 8.300 nan 0.000 0.515 190 T N 1.083 115.776 114.554 0.231 0.000 2.827 190 T HA 0.330 4.680 4.350 -0.000 0.000 0.328 190 T C -0.129 174.644 174.700 0.122 0.000 1.598 190 T CA -0.618 61.577 62.100 0.158 0.000 1.043 190 T CB 0.987 69.920 68.868 0.108 0.000 1.447 190 T HN 0.183 nan 8.240 nan 0.000 0.491 191 V N 1.627 121.602 119.914 0.103 0.000 3.235 191 V HA 0.614 4.734 4.120 -0.000 0.000 0.259 191 V C 1.047 177.178 176.094 0.061 0.000 1.133 191 V CA 1.147 63.497 62.300 0.083 0.000 1.128 191 V CB -0.291 31.575 31.823 0.073 0.000 0.757 191 V HN 1.111 nan 8.190 nan 0.000 0.469 192 A N -0.156 122.699 122.820 0.058 0.000 2.583 192 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 192 A C -1.256 176.356 177.584 0.046 0.000 1.055 192 A CA -0.501 51.564 52.037 0.046 0.000 0.714 192 A CB 1.002 20.029 19.000 0.045 0.000 1.277 192 A HN 0.110 nan 8.150 nan 0.000 0.406 193 I N 2.259 122.852 120.570 0.038 0.000 2.355 193 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 193 I C -0.934 175.207 176.117 0.041 0.000 0.999 193 I CA -0.579 60.745 61.300 0.039 0.000 1.163 193 I CB 1.585 39.601 38.000 0.027 0.000 1.316 193 I HN 0.523 nan 8.210 nan 0.000 0.454 194 D N 7.882 128.312 120.400 0.050 0.000 2.253 194 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 194 D C -1.613 174.719 176.300 0.054 0.000 1.049 194 D CA -1.603 52.428 54.000 0.051 0.000 0.929 194 D CB 1.478 42.313 40.800 0.059 0.000 1.176 194 D HN 0.175 nan 8.370 nan 0.000 0.437 195 P HA -0.115 nan 4.420 nan 0.000 0.202 195 P C 0.085 177.418 177.300 0.054 0.000 1.149 195 P CA 1.349 64.476 63.100 0.046 0.000 0.931 195 P CB 0.145 31.866 31.700 0.035 0.000 0.762 196 E N -0.620 119.609 120.200 0.049 0.000 2.259 196 E HA 0.526 4.876 4.350 -0.000 0.000 0.257 196 E C -0.781 175.853 176.600 0.057 0.000 0.998 196 E CA -0.801 55.626 56.400 0.045 0.000 0.866 196 E CB 0.874 30.590 29.700 0.028 0.000 1.220 196 E HN -0.035 nan 8.360 nan 0.000 0.415 197 L N 2.458 123.706 121.223 0.041 0.000 2.372 197 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 197 L C -0.492 176.404 176.870 0.043 0.000 0.988 197 L CA -1.169 53.705 54.840 0.056 0.000 0.833 197 L CB 1.413 43.494 42.059 0.036 0.000 1.236 197 L HN 0.634 nan 8.230 nan 0.000 0.410 198 N N 2.329 121.073 118.700 0.074 0.000 2.326 198 N HA -0.025 4.715 4.740 -0.000 0.000 0.239 198 N C 0.967 176.510 175.510 0.055 0.000 1.301 198 N CA -0.366 52.714 53.050 0.051 0.000 0.909 198 N CB 0.253 38.764 38.487 0.040 0.000 1.156 198 N HN 0.616 nan 8.380 nan 0.000 0.462 199 N N 0.892 119.610 118.700 0.031 0.000 2.132 199 N HA -0.301 4.439 4.740 -0.000 0.000 0.191 199 N C 0.460 176.008 175.510 0.064 0.000 1.015 199 N CA 1.654 54.721 53.050 0.029 0.000 0.864 199 N CB -0.380 38.117 38.487 0.015 0.000 1.006 199 N HN 0.665 nan 8.380 nan 0.000 0.430 200 K N -0.210 120.253 120.400 0.105 0.000 2.555 200 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 200 K C 0.787 177.548 176.600 0.268 0.000 1.032 200 K CA 0.478 56.882 56.287 0.195 0.000 1.004 200 K CB -0.200 32.429 32.500 0.216 0.000 0.804 200 K HN 0.497 nan 8.250 nan 0.000 0.496 201 G N 0.870 109.779 108.800 0.182 0.000 2.148 201 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 201 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 201 G C -0.310 174.660 174.900 0.116 0.000 0.981 201 G CA -0.032 45.138 45.100 0.116 0.000 0.670 201 G HN 0.223 nan 8.290 nan 0.000 0.528 202 Y N -0.126 120.192 120.300 0.030 0.000 2.304 202 Y HA 0.585 5.135 4.550 -0.000 0.000 0.327 202 Y C 1.482 177.405 175.900 0.040 0.000 1.209 202 Y CA -0.914 57.208 58.100 0.036 0.000 1.299 202 Y CB 0.620 39.098 38.460 0.029 0.000 1.249 202 Y HN 0.151 nan 8.280 nan 0.000 0.519 203 I N 4.187 124.860 120.570 0.172 0.000 2.474 203 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 203 I C -0.546 175.650 176.117 0.131 0.000 1.048 203 I CA 0.031 61.407 61.300 0.126 0.000 1.383 203 I CB 0.390 38.449 38.000 0.097 0.000 1.412 203 I HN 0.293 nan 8.210 nan 0.000 0.531 204 L N 8.165 129.447 121.223 0.098 0.000 2.341 204 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 204 L C -1.746 175.161 176.870 0.063 0.000 1.005 204 L CA -1.446 53.440 54.840 0.078 0.000 0.818 204 L CB 1.987 44.083 42.059 0.060 0.000 1.259 204 L HN 0.357 nan 8.230 nan 0.000 0.418 205 P HA -0.026 nan 4.420 nan 0.000 0.219 205 P C 0.908 178.255 177.300 0.078 0.000 1.150 205 P CA 0.940 64.075 63.100 0.058 0.000 0.814 205 P CB 0.263 31.991 31.700 0.047 0.000 0.787 206 G N 0.584 109.435 108.800 0.084 0.000 2.574 206 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.282 206 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.282 206 G C -0.113 174.853 174.900 0.111 0.000 1.257 206 G CA 0.471 45.633 45.100 0.103 0.000 0.956 206 G HN 0.436 nan 8.290 nan 0.000 0.560 207 L N -2.604 118.700 121.223 0.135 0.000 3.631 207 L HA 0.695 5.034 4.340 -0.000 0.000 0.346 207 L C 1.070 178.022 176.870 0.136 0.000 1.329 207 L CA 0.805 55.737 54.840 0.153 0.000 1.018 207 L CB 0.136 42.324 42.059 0.214 0.000 1.412 207 L HN 2.773 nan 8.230 nan 0.000 0.618 208 G N 0.715 109.607 108.800 0.154 0.000 2.584 208 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.229 208 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.229 208 G C -0.874 174.131 174.900 0.176 0.000 1.320 208 G CA 0.138 45.343 45.100 0.175 0.000 0.891 208 G HN 0.605 nan 8.290 nan 0.000 0.573 209 D N 1.011 121.496 120.400 0.142 0.000 2.336 209 D HA 0.659 5.299 4.640 -0.000 0.000 0.249 209 D C 1.429 177.716 176.300 -0.022 0.000 1.213 209 D CA 1.177 55.210 54.000 0.055 0.000 0.870 209 D CB 0.882 41.734 40.800 0.087 0.000 1.076 209 D HN 1.047 nan 8.370 nan 0.000 0.483 210 A N 3.976 126.805 122.820 0.015 0.000 1.881 210 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 210 A C 2.140 179.708 177.584 -0.027 0.000 1.215 210 A CA 2.226 54.295 52.037 0.054 0.000 0.648 210 A CB -1.454 17.617 19.000 0.119 0.000 0.832 210 A HN 0.687 nan 8.150 nan 0.000 0.455 211 G N -0.816 108.017 108.800 0.055 0.000 2.476 211 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 211 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 211 G C 1.307 176.250 174.900 0.073 0.000 1.164 211 G CA 1.597 46.792 45.100 0.158 0.000 0.768 211 G HN 0.594 nan 8.290 nan 0.000 0.560 212 D N -0.474 119.923 120.400 -0.004 0.000 2.178 212 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 212 D C 2.645 178.821 176.300 -0.207 0.000 0.974 212 D CA 0.544 54.518 54.000 -0.044 0.000 0.841 212 D CB 0.082 40.870 40.800 -0.020 0.000 0.953 212 D HN 0.037 nan 8.370 nan 0.000 0.478 213 R N 0.203 120.450 120.500 -0.423 0.000 2.075 213 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 213 R C 2.159 177.953 176.300 -0.843 0.000 1.126 213 R CA 1.158 56.747 56.100 -0.851 0.000 0.963 213 R CB -1.020 28.245 30.300 -1.725 0.000 0.858 213 R HN 0.231 nan 8.270 nan 0.000 0.435 214 A N -0.042 122.351 122.820 -0.712 0.000 1.897 214 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 214 A C 1.292 178.412 177.584 -0.774 0.000 1.181 214 A CA 0.969 52.601 52.037 -0.675 0.000 0.620 214 A CB -0.191 18.217 19.000 -0.985 0.000 0.821 214 A HN 0.296 nan 8.150 nan 0.000 0.443 215 F N -0.686 119.250 119.950 -0.022 0.000 2.729 215 F HA 0.360 4.887 4.527 0.000 0.000 0.315 215 F C 1.543 177.327 175.800 -0.026 0.000 1.102 215 F CA -0.591 57.405 58.000 -0.007 0.000 1.204 215 F CB -0.292 38.712 39.000 0.006 0.000 1.052 215 F HN 0.196 nan 8.300 nan 0.000 0.551 216 G N 0.000 108.827 108.800 0.044 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.109 45.100 0.016 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925