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 3gj1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SHQSALSKDP NEKRDHMVLL EFVTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 K N 0.836 121.218 120.400 -0.030 0.000 2.288 3 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 3 K C 2.229 178.825 176.600 -0.006 0.000 1.048 3 K CA 1.205 57.477 56.287 -0.024 0.000 0.956 3 K CB -1.190 31.290 32.500 -0.033 0.000 0.746 3 K HN 0.944 nan 8.250 nan 0.000 0.461 4 G N 1.236 110.044 108.800 0.013 0.000 2.422 4 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 4 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 4 G C 1.482 176.501 174.900 0.198 0.000 1.146 4 G CA 0.879 46.034 45.100 0.091 0.000 0.769 4 G HN 0.609 nan 8.290 nan 0.000 0.547 5 E N 0.924 121.183 120.200 0.098 0.000 2.114 5 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 5 E C 2.199 178.904 176.600 0.174 0.000 1.008 5 E CA 1.516 57.983 56.400 0.111 0.000 0.810 5 E CB -0.174 29.531 29.700 0.008 0.000 0.739 5 E HN 0.676 nan 8.360 nan 0.000 0.456 6 E N 0.210 120.459 120.200 0.082 0.000 2.338 6 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 6 E C 2.105 178.702 176.600 -0.004 0.000 1.007 6 E CA 0.493 56.916 56.400 0.037 0.000 0.849 6 E CB -0.114 29.581 29.700 -0.009 0.000 0.774 6 E HN 0.405 nan 8.360 nan 0.000 0.506 7 L N -0.308 120.891 121.223 -0.041 0.000 2.551 7 L HA -0.027 4.313 4.340 -0.000 0.000 0.228 7 L C 1.076 177.709 176.870 -0.395 0.000 1.153 7 L CA 0.641 55.281 54.840 -0.333 0.000 0.851 7 L CB -0.031 41.636 42.059 -0.655 0.000 0.959 7 L HN 0.066 nan 8.230 nan 0.000 0.451 8 F N -1.878 118.095 119.950 0.038 0.000 2.729 8 F HA 0.048 4.575 4.527 -0.000 0.000 0.315 8 F C 2.225 178.085 175.800 0.099 0.000 1.102 8 F CA 0.171 58.229 58.000 0.097 0.000 1.204 8 F CB -0.092 38.932 39.000 0.040 0.000 1.052 8 F HN -0.017 nan 8.300 nan 0.000 0.551 9 T N -2.474 112.186 114.554 0.177 0.000 3.007 9 T HA 0.184 4.534 4.350 -0.000 0.000 0.270 9 T C 1.229 176.003 174.700 0.123 0.000 1.107 9 T CA 0.991 63.166 62.100 0.127 0.000 1.118 9 T CB -0.260 68.649 68.868 0.069 0.000 0.889 9 T HN 0.213 nan 8.240 nan 0.000 0.506 10 G N 0.273 109.150 108.800 0.128 0.000 3.262 10 G HA2 0.560 4.520 3.960 -0.000 0.000 0.229 10 G HA3 0.560 4.520 3.960 -0.000 0.000 0.229 10 G C -1.170 173.835 174.900 0.175 0.000 1.280 10 G CA -0.719 44.461 45.100 0.133 0.000 0.951 10 G HN 0.198 nan 8.290 nan 0.000 0.589 11 V N 0.407 120.402 119.914 0.135 0.000 2.488 11 V HA 0.399 4.519 4.120 -0.000 0.000 0.277 11 V C -0.163 176.001 176.094 0.116 0.000 1.046 11 V CA -0.225 62.147 62.300 0.120 0.000 0.986 11 V CB 0.963 32.825 31.823 0.064 0.000 0.989 11 V HN 0.364 nan 8.190 nan 0.000 0.475 12 V N 7.902 127.910 119.914 0.156 0.000 2.487 12 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 12 V C -2.322 173.815 176.094 0.072 0.000 1.028 12 V CA -1.989 60.422 62.300 0.184 0.000 0.860 12 V CB 2.050 34.111 31.823 0.396 0.000 0.991 12 V HN 0.717 nan 8.190 nan 0.000 0.427 13 P HA 0.392 nan 4.420 nan 0.000 0.272 13 P C -0.807 176.475 177.300 -0.030 0.000 1.223 13 P CA 0.053 63.138 63.100 -0.024 0.000 0.784 13 P CB 0.705 32.401 31.700 -0.006 0.000 0.923 14 I N 1.536 122.051 120.570 -0.090 0.000 2.647 14 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 14 I C -0.800 175.262 176.117 -0.092 0.000 1.078 14 I CA -0.962 60.288 61.300 -0.083 0.000 1.048 14 I CB 2.103 40.017 38.000 -0.143 0.000 1.239 14 I HN 0.124 nan 8.210 nan 0.000 0.421 15 L N 7.182 128.371 121.223 -0.056 0.000 2.362 15 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 15 L C -1.267 175.601 176.870 -0.003 0.000 0.998 15 L CA -0.432 54.380 54.840 -0.048 0.000 0.820 15 L CB 1.911 43.952 42.059 -0.031 0.000 1.270 15 L HN 0.328 nan 8.230 nan 0.000 0.415 16 V N 3.978 123.898 119.914 0.010 0.000 2.604 16 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 16 V C -0.755 175.407 176.094 0.114 0.000 1.043 16 V CA -0.626 61.743 62.300 0.114 0.000 0.888 16 V CB 1.818 33.792 31.823 0.251 0.000 0.995 16 V HN 0.711 nan 8.190 nan 0.000 0.429 17 E N 3.827 124.109 120.200 0.137 0.000 2.275 17 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 17 E C -1.414 175.276 176.600 0.150 0.000 0.882 17 E CA -0.491 55.983 56.400 0.123 0.000 0.758 17 E CB 3.117 32.860 29.700 0.071 0.000 1.195 17 E HN 0.633 nan 8.360 nan 0.000 0.419 18 L N 2.107 123.429 121.223 0.164 0.000 2.408 18 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 18 L C -1.381 175.481 176.870 -0.014 0.000 0.986 18 L CA -0.541 54.373 54.840 0.123 0.000 0.820 18 L CB 1.782 44.014 42.059 0.288 0.000 1.303 18 L HN 0.214 nan 8.230 nan 0.000 0.411 19 D N 3.414 123.745 120.400 -0.115 0.000 2.391 19 D HA 0.701 5.341 4.640 -0.000 0.000 0.245 19 D C -0.446 175.605 176.300 -0.416 0.000 1.069 19 D CA -0.002 53.859 54.000 -0.232 0.000 0.831 19 D CB 2.242 42.964 40.800 -0.130 0.000 1.204 19 D HN 0.772 nan 8.370 nan 0.000 0.503 20 G N 0.558 108.865 108.800 -0.821 0.000 2.642 20 G HA2 0.518 4.478 3.960 -0.000 0.000 0.293 20 G HA3 0.518 4.478 3.960 -0.000 0.000 0.293 20 G C -1.549 172.924 174.900 -0.711 0.000 1.341 20 G CA -0.484 43.982 45.100 -1.056 0.000 0.916 20 G HN 0.289 nan 8.290 nan 0.000 0.474 21 D N 0.049 120.294 120.400 -0.258 0.000 2.613 21 D HA 0.382 5.022 4.640 -0.000 0.000 0.230 21 D C -1.332 175.056 176.300 0.147 0.000 1.365 21 D CA -0.178 53.832 54.000 0.016 0.000 0.976 21 D CB 1.916 42.704 40.800 -0.020 0.000 1.415 21 D HN 0.204 nan 8.370 nan 0.000 0.589 22 V N 4.351 124.431 119.914 0.277 0.000 2.407 22 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 22 V C 0.422 176.657 176.094 0.235 0.000 1.018 22 V CA -0.812 61.628 62.300 0.234 0.000 0.842 22 V CB 1.302 33.183 31.823 0.097 0.000 0.996 22 V HN 0.670 nan 8.190 nan 0.000 0.426 23 N N 3.964 122.806 118.700 0.237 0.000 2.721 23 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 23 N C 1.185 176.708 175.510 0.023 0.000 1.072 23 N CA 1.894 55.054 53.050 0.184 0.000 0.710 23 N CB -0.958 37.683 38.487 0.257 0.000 0.993 23 N HN 1.468 nan 8.380 nan 0.000 0.547 24 G N -1.966 106.831 108.800 -0.005 0.000 2.225 24 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 24 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 24 G C -0.241 174.529 174.900 -0.216 0.000 0.988 24 G CA 0.352 45.374 45.100 -0.130 0.000 0.625 24 G HN 0.649 nan 8.290 nan 0.000 0.527 25 H N 1.898 121.015 119.070 0.077 0.000 2.934 25 H HA 0.336 4.892 4.556 -0.000 0.000 0.273 25 H C 0.618 176.059 175.328 0.188 0.000 1.121 25 H CA 0.190 56.294 56.048 0.095 0.000 1.451 25 H CB 0.495 30.288 29.762 0.051 0.000 1.469 25 H HN 0.377 nan 8.280 nan 0.000 0.476 26 K N 3.640 124.164 120.400 0.206 0.000 2.185 26 K HA 0.378 4.698 4.320 -0.000 0.000 0.271 26 K C -0.228 176.537 176.600 0.276 0.000 1.013 26 K CA -0.185 56.188 56.287 0.142 0.000 0.943 26 K CB 0.898 33.423 32.500 0.042 0.000 0.998 26 K HN 0.451 nan 8.250 nan 0.000 0.468 27 F N -2.601 117.349 119.950 -0.001 0.000 2.741 27 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 27 F C -1.178 174.628 175.800 0.009 0.000 1.149 27 F CA -1.036 56.962 58.000 -0.003 0.000 0.930 27 F CB 1.435 40.411 39.000 -0.041 0.000 1.312 27 F HN 0.257 nan 8.300 nan 0.000 0.450 28 S N 0.828 116.615 115.700 0.145 0.000 2.549 28 S HA 0.821 5.291 4.470 -0.000 0.000 0.280 28 S C -1.532 173.201 174.600 0.221 0.000 1.109 28 S CA -0.782 57.459 58.200 0.069 0.000 0.905 28 S CB 2.179 65.407 63.200 0.047 0.000 1.081 28 S HN 0.650 nan 8.310 nan 0.000 0.477 29 V N 2.024 122.079 119.914 0.234 0.000 2.638 29 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 29 V C -0.576 175.658 176.094 0.234 0.000 1.052 29 V CA -0.566 61.926 62.300 0.321 0.000 0.885 29 V CB 2.189 34.305 31.823 0.488 0.000 0.999 29 V HN 0.875 nan 8.190 nan 0.000 0.424 30 S N 2.407 118.223 115.700 0.193 0.000 2.454 30 S HA 0.839 5.309 4.470 -0.000 0.000 0.306 30 S C 0.179 174.810 174.600 0.051 0.000 1.100 30 S CA -0.476 57.790 58.200 0.109 0.000 1.087 30 S CB 1.798 65.036 63.200 0.063 0.000 1.019 30 S HN 1.103 nan 8.310 nan 0.000 0.480 31 G N 1.589 110.362 108.800 -0.045 0.000 2.519 31 G HA2 0.745 4.705 3.960 -0.000 0.000 0.307 31 G HA3 0.745 4.705 3.960 -0.000 0.000 0.307 31 G C -1.474 173.222 174.900 -0.341 0.000 1.266 31 G CA -0.863 44.006 45.100 -0.386 0.000 0.970 31 G HN 0.624 nan 8.290 nan 0.000 0.481 32 E N -0.453 119.488 120.200 -0.430 0.000 2.390 32 E HA 0.817 5.167 4.350 -0.000 0.000 0.277 32 E C 0.051 176.460 176.600 -0.317 0.000 0.939 32 E CA -0.417 55.811 56.400 -0.287 0.000 0.769 32 E CB 1.736 31.323 29.700 -0.187 0.000 1.251 32 E HN 1.239 nan 8.360 nan 0.000 0.450 33 G N 0.702 109.353 108.800 -0.248 0.000 2.539 33 G HA2 0.485 4.445 3.960 -0.000 0.000 0.138 33 G HA3 0.485 4.445 3.960 -0.000 0.000 0.138 33 G C -1.557 173.218 174.900 -0.208 0.000 1.148 33 G CA -0.124 44.835 45.100 -0.235 0.000 1.057 33 G HN 0.938 nan 8.290 nan 0.000 0.511 34 E N -1.243 118.810 120.200 -0.246 0.000 2.407 34 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 34 E C -0.670 175.683 176.600 -0.412 0.000 1.012 34 E CA -0.820 55.423 56.400 -0.262 0.000 0.800 34 E CB 1.674 31.281 29.700 -0.156 0.000 1.276 34 E HN 1.236 nan 8.360 nan 0.000 0.452 35 G N 0.445 108.895 108.800 -0.584 0.000 2.524 35 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 35 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 35 G C -1.586 173.238 174.900 -0.127 0.000 1.279 35 G CA -0.465 44.147 45.100 -0.812 0.000 0.974 35 G HN 0.432 nan 8.290 nan 0.000 0.484 36 D N 1.110 121.568 120.400 0.096 0.000 2.389 36 D HA 0.447 5.087 4.640 -0.000 0.000 0.256 36 D C 1.017 177.551 176.300 0.390 0.000 1.239 36 D CA -0.223 53.961 54.000 0.306 0.000 0.925 36 D CB 1.448 42.417 40.800 0.282 0.000 1.145 36 D HN 0.363 nan 8.370 nan 0.000 0.542 37 A N 2.444 125.554 122.820 0.483 0.000 2.119 37 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 37 A C 1.939 179.651 177.584 0.214 0.000 1.153 37 A CA 1.204 53.462 52.037 0.369 0.000 0.692 37 A CB -0.211 18.991 19.000 0.338 0.000 0.799 37 A HN 0.541 nan 8.150 nan 0.000 0.458 38 T N -1.005 113.653 114.554 0.174 0.000 2.720 38 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 38 T C 1.326 175.913 174.700 -0.188 0.000 1.037 38 T CA 1.970 64.046 62.100 -0.040 0.000 1.144 38 T CB -0.409 68.384 68.868 -0.125 0.000 0.864 38 T HN 0.687 nan 8.240 nan 0.000 0.444 39 Y N 0.036 120.425 120.300 0.147 0.000 2.462 39 Y HA 0.397 4.947 4.550 -0.000 0.000 0.261 39 Y C 1.891 177.922 175.900 0.217 0.000 1.146 39 Y CA -0.164 58.042 58.100 0.176 0.000 1.283 39 Y CB 0.081 38.671 38.460 0.217 0.000 1.090 39 Y HN 0.287 nan 8.280 nan 0.000 0.526 40 G N 1.274 110.252 108.800 0.295 0.000 2.176 40 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.252 40 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.252 40 G C 0.101 175.099 174.900 0.164 0.000 1.024 40 G CA 0.335 45.567 45.100 0.221 0.000 0.755 40 G HN 0.357 nan 8.290 nan 0.000 0.507 41 K N -0.236 120.222 120.400 0.097 0.000 2.182 41 K HA 0.778 5.098 4.320 -0.000 0.000 0.262 41 K C -0.159 176.280 176.600 -0.268 0.000 0.957 41 K CA -0.891 55.226 56.287 -0.284 0.000 0.842 41 K CB 0.702 33.066 32.500 -0.227 0.000 1.099 41 K HN 0.151 nan 8.250 nan 0.000 0.438 42 L N 2.643 123.646 121.223 -0.368 0.000 2.386 42 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 42 L C -0.857 175.839 176.870 -0.290 0.000 0.993 42 L CA -0.672 53.983 54.840 -0.308 0.000 0.819 42 L CB 2.589 44.524 42.059 -0.206 0.000 1.294 42 L HN 0.662 nan 8.230 nan 0.000 0.414 43 T N 4.143 118.539 114.554 -0.263 0.000 2.847 43 T HA 0.700 5.050 4.350 -0.000 0.000 0.291 43 T C -0.639 173.920 174.700 -0.235 0.000 0.998 43 T CA -0.367 61.603 62.100 -0.217 0.000 0.967 43 T CB 0.933 69.684 68.868 -0.194 0.000 0.954 43 T HN 0.254 nan 8.240 nan 0.000 0.441 44 L N 2.495 123.576 121.223 -0.236 0.000 2.434 44 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 44 L C -0.533 176.058 176.870 -0.466 0.000 0.983 44 L CA -0.986 53.605 54.840 -0.417 0.000 0.820 44 L CB 2.806 44.577 42.059 -0.479 0.000 1.361 44 L HN 0.375 nan 8.230 nan 0.000 0.410 45 K N 1.962 122.000 120.400 -0.605 0.000 2.426 45 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 45 K C -1.799 174.407 176.600 -0.657 0.000 0.936 45 K CA -0.421 55.593 56.287 -0.454 0.000 0.801 45 K CB 1.342 33.693 32.500 -0.248 0.000 1.139 45 K HN 0.292 nan 8.250 nan 0.000 0.424 46 F N 4.230 124.050 119.950 -0.216 0.000 2.480 46 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 46 F C 0.093 175.845 175.800 -0.081 0.000 1.091 46 F CA -0.817 57.052 58.000 -0.218 0.000 0.972 46 F CB 1.442 40.227 39.000 -0.357 0.000 1.150 46 F HN 0.226 nan 8.300 nan 0.000 0.467 47 I N 1.930 122.655 120.570 0.258 0.000 2.582 47 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 47 I C -1.041 175.334 176.117 0.431 0.000 1.066 47 I CA -0.773 60.710 61.300 0.305 0.000 1.053 47 I CB 2.030 40.113 38.000 0.139 0.000 1.241 47 I HN 0.595 nan 8.210 nan 0.000 0.421 48 C N 5.291 124.903 119.300 0.521 0.000 2.383 48 C HA 0.179 4.639 4.460 -0.000 0.000 0.350 48 C C 1.838 176.973 174.990 0.241 0.000 1.173 48 C CA -0.131 59.114 59.018 0.378 0.000 1.645 48 C CB -0.987 26.934 27.740 0.302 0.000 2.221 48 C HN 0.970 nan 8.230 nan 0.000 0.528 49 T N 0.783 115.455 114.554 0.197 0.000 3.085 49 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 49 T C 1.250 176.019 174.700 0.115 0.000 1.127 49 T CA 1.506 63.686 62.100 0.133 0.000 1.103 49 T CB -0.432 68.500 68.868 0.107 0.000 0.921 49 T HN 0.826 nan 8.240 nan 0.000 0.510 50 T N -1.963 112.672 114.554 0.134 0.000 3.144 50 T HA 0.601 4.951 4.350 -0.000 0.000 0.249 50 T C 1.344 176.101 174.700 0.095 0.000 1.089 50 T CA 0.100 62.267 62.100 0.111 0.000 0.989 50 T CB -0.075 68.873 68.868 0.133 0.000 0.992 50 T HN 0.844 nan 8.240 nan 0.000 0.540 51 G N 1.628 110.487 108.800 0.099 0.000 2.637 51 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.211 51 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.211 51 G C -1.340 173.605 174.900 0.075 0.000 1.213 51 G CA -0.878 44.268 45.100 0.076 0.000 1.207 51 G HN 0.402 nan 8.290 nan 0.000 0.559 52 K N 0.534 120.947 120.400 0.022 0.000 2.143 52 K HA 0.602 4.922 4.320 -0.000 0.000 0.272 52 K C -0.207 176.326 176.600 -0.112 0.000 1.001 52 K CA -0.740 55.537 56.287 -0.016 0.000 0.915 52 K CB 2.018 34.483 32.500 -0.059 0.000 1.047 52 K HN 0.481 nan 8.250 nan 0.000 0.458 53 L N 5.617 126.712 121.223 -0.213 0.000 2.410 53 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 53 L C -1.473 175.123 176.870 -0.457 0.000 1.152 53 L CA -0.960 53.578 54.840 -0.503 0.000 0.855 53 L CB 0.612 42.098 42.059 -0.955 0.000 1.129 53 L HN 0.458 nan 8.230 nan 0.000 0.463 54 P HA -0.003 nan 4.420 nan 0.000 0.236 54 P C -0.337 176.754 177.300 -0.347 0.000 1.177 54 P CA 0.563 63.406 63.100 -0.429 0.000 0.773 54 P CB 0.026 31.450 31.700 -0.459 0.000 0.878 55 V N -5.394 114.160 119.914 -0.601 0.000 3.074 55 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 55 V C -3.151 172.507 176.094 -0.727 0.000 1.117 55 V CA -3.392 58.485 62.300 -0.705 0.000 1.014 55 V CB 1.448 32.907 31.823 -0.606 0.000 1.057 55 V HN -0.349 nan 8.190 nan 0.000 0.438 56 P HA 0.195 nan 4.420 nan 0.000 0.271 56 P C -0.149 177.036 177.300 -0.192 0.000 1.216 56 P CA 0.221 63.082 63.100 -0.398 0.000 0.771 56 P CB 0.395 31.903 31.700 -0.320 0.000 0.864 57 W N 4.522 125.846 121.300 0.040 0.000 2.305 57 W HA -0.171 4.489 4.660 -0.000 0.000 0.308 57 W C -0.659 175.920 176.519 0.100 0.000 1.226 57 W CA 1.631 59.051 57.345 0.126 0.000 1.253 57 W CB -2.450 27.190 29.460 0.300 0.000 1.146 57 W HN 0.549 nan 8.180 nan 0.000 0.507 58 P HA -0.145 nan 4.420 nan 0.000 0.222 58 P C 1.555 179.065 177.300 0.350 0.000 1.147 58 P CA 2.473 65.790 63.100 0.362 0.000 0.790 58 P CB -0.508 31.386 31.700 0.324 0.000 0.780 59 T N -3.728 110.876 114.554 0.082 0.000 3.072 59 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 59 T C 1.479 176.380 174.700 0.335 0.000 1.127 59 T CA 0.759 62.975 62.100 0.193 0.000 1.107 59 T CB -0.947 67.950 68.868 0.049 0.000 0.910 59 T HN 0.079 nan 8.240 nan 0.000 0.513 60 L N 0.406 121.674 121.223 0.075 0.000 2.585 60 L HA 0.225 4.565 4.340 -0.000 0.000 0.226 60 L C 2.478 179.100 176.870 -0.413 0.000 1.113 60 L CA -0.117 54.539 54.840 -0.307 0.000 0.876 60 L CB -0.191 41.397 42.059 -0.786 0.000 1.072 60 L HN 0.121 nan 8.230 nan 0.000 0.468 61 V N 0.631 120.530 119.914 -0.024 0.000 2.282 61 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 61 V C 2.787 178.877 176.094 -0.008 0.000 1.057 61 V CA 2.762 65.036 62.300 -0.044 0.000 1.032 61 V CB -1.014 30.612 31.823 -0.328 0.000 0.645 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.279 111.338 114.554 0.104 0.000 2.915 62 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 62 T C 1.727 176.515 174.700 0.147 0.000 1.071 62 T CA 1.862 64.052 62.100 0.150 0.000 1.132 62 T CB -0.587 68.469 68.868 0.314 0.000 0.878 62 T HN 0.476 nan 8.240 nan 0.000 0.479 63 T N 1.358 115.939 114.554 0.046 0.000 2.812 63 T HA 0.202 4.552 4.350 -0.000 0.000 0.264 63 T C 0.526 175.277 174.700 0.084 0.000 1.042 63 T CA 0.433 62.536 62.100 0.006 0.000 1.140 63 T CB -0.372 68.409 68.868 -0.146 0.000 0.870 63 T HN 0.264 nan 8.240 nan 0.000 0.445 69 Q N 0.386 120.192 119.800 0.009 0.000 2.541 69 Q HA -0.053 4.287 4.340 -0.000 0.000 0.215 69 Q C 2.128 177.856 176.000 -0.453 0.000 0.977 69 Q CA 1.595 57.184 55.803 -0.356 0.000 0.934 69 Q CB -0.040 28.180 28.738 -0.863 0.000 0.988 69 Q HN 1.125 nan 8.270 nan 0.000 0.521 70 C N -1.359 117.830 119.300 -0.186 0.000 2.409 70 C HA -0.075 4.385 4.460 -0.000 0.000 0.288 70 C C 1.678 176.315 174.990 -0.588 0.000 1.395 70 C CA -0.076 58.746 59.018 -0.325 0.000 1.792 70 C CB -1.367 26.188 27.740 -0.309 0.000 1.847 70 C HN 0.293 nan 8.230 nan 0.000 0.534 71 F N 2.095 122.009 119.950 -0.060 0.000 2.797 71 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 71 F C 1.619 177.416 175.800 -0.005 0.000 1.130 71 F CA 0.034 58.046 58.000 0.020 0.000 1.387 71 F CB -0.489 38.569 39.000 0.097 0.000 1.107 71 F HN 0.036 nan 8.300 nan 0.000 0.577 72 S N 0.972 116.708 115.700 0.060 0.000 2.568 72 S HA 0.040 4.510 4.470 -0.000 0.000 0.282 72 S C 0.564 175.210 174.600 0.076 0.000 1.338 72 S CA -0.529 57.675 58.200 0.006 0.000 1.045 72 S CB 0.481 63.646 63.200 -0.058 0.000 0.873 72 S HN 0.264 nan 8.310 nan 0.000 0.516 73 R N 2.181 122.689 120.500 0.013 0.000 2.210 73 R HA 0.157 4.497 4.340 -0.000 0.000 0.338 73 R C -1.476 174.788 176.300 -0.059 0.000 1.062 73 R CA -0.190 55.929 56.100 0.031 0.000 0.902 73 R CB 0.061 30.374 30.300 0.022 0.000 1.050 73 R HN 0.574 nan 8.270 nan 0.000 0.461 74 Y N 6.171 126.436 120.300 -0.059 0.000 2.365 74 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 74 Y C -1.618 174.222 175.900 -0.101 0.000 1.016 74 Y CA -2.048 55.996 58.100 -0.093 0.000 1.196 74 Y CB 1.059 39.466 38.460 -0.088 0.000 1.167 74 Y HN 0.589 nan 8.280 nan 0.000 0.509 75 P HA -0.016 nan 4.420 nan 0.000 0.268 75 P C 0.323 177.605 177.300 -0.029 0.000 1.208 75 P CA 0.029 63.108 63.100 -0.036 0.000 0.777 75 P CB 0.906 32.577 31.700 -0.049 0.000 0.875 76 D N 0.467 120.887 120.400 0.034 0.000 2.157 76 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 76 D C 1.649 177.975 176.300 0.043 0.000 1.004 76 D CA 1.588 55.613 54.000 0.042 0.000 0.854 76 D CB -0.650 40.188 40.800 0.063 0.000 0.936 76 D HN 0.637 nan 8.370 nan 0.000 0.446 77 H N -0.539 118.549 119.070 0.031 0.000 2.518 77 H HA -0.000 4.556 4.556 -0.000 0.000 0.289 77 H C 1.233 176.608 175.328 0.078 0.000 1.051 77 H CA 0.742 56.813 56.048 0.039 0.000 1.280 77 H CB -0.317 29.459 29.762 0.024 0.000 1.380 77 H HN 0.246 nan 8.280 nan 0.000 0.566 78 M N 0.430 119.816 119.600 -0.356 0.000 2.405 78 M HA 0.158 4.638 4.480 -0.000 0.000 0.292 78 M C 2.247 178.583 176.300 0.060 0.000 1.111 78 M CA 0.385 55.612 55.300 -0.121 0.000 0.979 78 M CB 0.902 33.334 32.600 -0.280 0.000 1.426 78 M HN 0.304 nan 8.290 nan 0.000 0.509 79 K N 1.768 122.158 120.400 -0.016 0.000 2.211 79 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 79 K C 1.769 178.268 176.600 -0.169 0.000 1.047 79 K CA 1.961 58.206 56.287 -0.071 0.000 0.935 79 K CB -1.016 31.451 32.500 -0.055 0.000 0.728 79 K HN 0.709 nan 8.250 nan 0.000 0.452 80 R N -0.748 119.627 120.500 -0.207 0.000 2.313 80 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 80 R C 0.763 176.769 176.300 -0.490 0.000 0.958 80 R CA 0.797 56.690 56.100 -0.344 0.000 1.047 80 R CB -0.190 29.894 30.300 -0.359 0.000 0.955 80 R HN 0.611 nan 8.270 nan 0.000 0.481 81 H N -0.079 118.864 119.070 -0.212 0.000 2.549 81 H HA 0.094 4.650 4.556 -0.000 0.000 0.279 81 H C -0.431 174.657 175.328 -0.400 0.000 1.018 81 H CA -0.253 55.649 56.048 -0.243 0.000 1.175 81 H CB 0.416 29.991 29.762 -0.310 0.000 1.485 81 H HN 0.190 nan 8.280 nan 0.000 0.543 82 D N 1.044 121.102 120.400 -0.569 0.000 2.483 82 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 82 D C 0.989 177.038 176.300 -0.419 0.000 1.173 82 D CA -0.505 52.951 54.000 -0.907 0.000 0.964 82 D CB -0.404 39.743 40.800 -1.088 0.000 1.046 82 D HN 0.110 nan 8.370 nan 0.000 0.517 83 F N 3.097 122.758 119.950 -0.482 0.000 2.171 83 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 83 F C 1.114 176.673 175.800 -0.402 0.000 1.090 83 F CA 1.336 59.055 58.000 -0.469 0.000 1.293 83 F CB -0.148 38.472 39.000 -0.633 0.000 1.013 83 F HN 0.203 nan 8.300 nan 0.000 0.486 84 F N 1.004 120.817 119.950 -0.228 0.000 2.146 84 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 84 F C 2.332 178.003 175.800 -0.216 0.000 1.096 84 F CA 1.468 59.333 58.000 -0.225 0.000 1.275 84 F CB -0.850 38.125 39.000 -0.041 0.000 1.008 84 F HN -0.157 nan 8.300 nan 0.000 0.480 85 K N 0.161 120.468 120.400 -0.155 0.000 2.155 85 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 85 K C 2.294 178.830 176.600 -0.108 0.000 1.052 85 K CA 1.369 57.518 56.287 -0.231 0.000 0.948 85 K CB -0.417 31.862 32.500 -0.368 0.000 0.728 85 K HN 0.296 nan 8.250 nan 0.000 0.448 86 S N 1.183 116.745 115.700 -0.229 0.000 2.419 86 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 86 S C 2.144 176.626 174.600 -0.197 0.000 1.019 86 S CA 1.097 59.171 58.200 -0.210 0.000 0.982 86 S CB -0.210 62.837 63.200 -0.255 0.000 0.789 86 S HN 0.280 nan 8.310 nan 0.000 0.490 87 A N 1.013 123.661 122.820 -0.286 0.000 2.167 87 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 87 A C 1.061 178.655 177.584 0.017 0.000 1.151 87 A CA 0.319 52.248 52.037 -0.180 0.000 0.735 87 A CB -0.350 18.492 19.000 -0.264 0.000 0.802 87 A HN 0.506 nan 8.150 nan 0.000 0.467 88 M N -0.127 119.531 119.600 0.096 0.000 2.288 88 M HA 0.240 4.720 4.480 -0.000 0.000 0.334 88 M C -1.696 174.671 176.300 0.112 0.000 1.150 88 M CA -2.530 52.900 55.300 0.216 0.000 1.118 88 M CB 0.341 33.223 32.600 0.471 0.000 1.501 88 M HN -0.048 nan 8.290 nan 0.000 0.462 89 P HA -0.017 nan 4.420 nan 0.000 0.231 89 P C 0.409 177.818 177.300 0.181 0.000 1.168 89 P CA 1.026 64.243 63.100 0.195 0.000 0.779 89 P CB 0.279 31.993 31.700 0.023 0.000 0.844 90 E N 0.266 120.525 120.200 0.098 0.000 2.204 90 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 90 E C 1.379 178.018 176.600 0.065 0.000 0.989 90 E CA 1.092 57.536 56.400 0.073 0.000 0.824 90 E CB -0.695 29.036 29.700 0.052 0.000 0.756 90 E HN 0.325 nan 8.360 nan 0.000 0.477 91 G N -0.446 108.395 108.800 0.069 0.000 2.610 91 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.304 91 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.304 91 G C -1.093 173.855 174.900 0.080 0.000 1.309 91 G CA -0.527 44.573 45.100 0.000 0.000 0.906 91 G HN 0.268 nan 8.290 nan 0.000 0.521 92 Y N -3.026 117.346 120.300 0.120 0.000 2.581 92 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 92 Y C -0.084 175.922 175.900 0.177 0.000 1.036 92 Y CA -1.618 56.588 58.100 0.176 0.000 1.042 92 Y CB 1.171 39.807 38.460 0.293 0.000 1.289 92 Y HN 0.702 nan 8.280 nan 0.000 0.471 93 V N 2.769 122.917 119.914 0.389 0.000 2.509 93 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 93 V C -0.435 175.909 176.094 0.415 0.000 1.047 93 V CA -0.430 62.047 62.300 0.295 0.000 0.952 93 V CB 1.223 33.166 31.823 0.199 0.000 0.988 93 V HN 0.854 nan 8.190 nan 0.000 0.469 94 Q N 3.601 123.622 119.800 0.368 0.000 2.330 94 Q HA 0.548 4.888 4.340 -0.000 0.000 0.269 94 Q C -1.061 175.075 176.000 0.225 0.000 1.022 94 Q CA -0.529 55.483 55.803 0.348 0.000 0.796 94 Q CB 1.899 30.905 28.738 0.447 0.000 1.271 94 Q HN 0.811 nan 8.270 nan 0.000 0.450 95 E N 2.914 123.222 120.200 0.181 0.000 2.266 95 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 95 E C -1.156 175.518 176.600 0.124 0.000 0.879 95 E CA -0.797 55.683 56.400 0.134 0.000 0.762 95 E CB 2.130 31.893 29.700 0.106 0.000 1.199 95 E HN 0.440 nan 8.360 nan 0.000 0.422 96 R N 0.528 121.089 120.500 0.102 0.000 2.808 96 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 96 R C -1.007 175.319 176.300 0.042 0.000 0.995 96 R CA -0.828 55.317 56.100 0.074 0.000 0.917 96 R CB 2.266 32.603 30.300 0.062 0.000 1.217 96 R HN 0.606 nan 8.270 nan 0.000 0.471 97 T N -0.783 113.782 114.554 0.017 0.000 2.829 97 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 97 T C 0.087 174.703 174.700 -0.139 0.000 0.999 97 T CA -0.709 61.380 62.100 -0.018 0.000 0.983 97 T CB 1.185 70.046 68.868 -0.012 0.000 0.968 97 T HN 0.363 nan 8.240 nan 0.000 0.446 98 I N 2.317 122.757 120.570 -0.216 0.000 2.439 98 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 98 I C 0.040 175.882 176.117 -0.458 0.000 1.021 98 I CA -0.762 60.225 61.300 -0.522 0.000 1.091 98 I CB 2.029 39.606 38.000 -0.705 0.000 1.242 98 I HN 0.717 nan 8.210 nan 0.000 0.439 99 S N 6.925 122.363 115.700 -0.438 0.000 2.448 99 S HA 0.541 5.011 4.470 -0.000 0.000 0.320 99 S C -0.670 173.690 174.600 -0.400 0.000 1.071 99 S CA -0.440 57.575 58.200 -0.308 0.000 1.113 99 S CB 0.124 63.226 63.200 -0.164 0.000 0.972 99 S HN 0.304 nan 8.310 nan 0.000 0.465 100 F N 3.764 123.614 119.950 -0.166 0.000 2.445 100 F HA 0.368 4.895 4.527 -0.000 0.000 0.359 100 F C 0.801 176.552 175.800 -0.082 0.000 1.101 100 F CA -0.710 57.235 58.000 -0.091 0.000 1.177 100 F CB 0.738 39.704 39.000 -0.057 0.000 1.110 100 F HN 0.443 nan 8.300 nan 0.000 0.522 101 K N 4.003 124.446 120.400 0.073 0.000 2.473 101 K HA -0.087 4.233 4.320 -0.000 0.000 0.277 101 K C 0.103 176.730 176.600 0.045 0.000 1.052 101 K CA 0.599 56.907 56.287 0.035 0.000 1.114 101 K CB -0.344 32.175 32.500 0.031 0.000 0.869 101 K HN 0.622 nan 8.250 nan 0.000 0.481 102 D N 2.342 122.747 120.400 0.008 0.000 2.800 102 D HA -0.218 4.422 4.640 -0.000 0.000 0.232 102 D C -0.479 175.817 176.300 -0.007 0.000 1.137 102 D CA 1.314 55.312 54.000 -0.003 0.000 0.718 102 D CB -0.493 40.311 40.800 0.007 0.000 1.084 102 D HN 0.717 nan 8.370 nan 0.000 0.432 103 D N -2.197 118.185 120.400 -0.030 0.000 2.946 103 D HA 0.512 5.152 4.640 -0.000 0.000 0.337 103 D C 0.590 176.717 176.300 -0.287 0.000 1.332 103 D CA 0.256 54.205 54.000 -0.085 0.000 0.935 103 D CB 0.567 41.385 40.800 0.030 0.000 1.440 103 D HN 0.021 nan 8.370 nan 0.000 0.540 104 G N -0.384 107.944 108.800 -0.787 0.000 2.553 104 G HA2 0.413 4.373 3.960 -0.000 0.000 0.278 104 G HA3 0.413 4.373 3.960 -0.000 0.000 0.278 104 G C -0.338 174.009 174.900 -0.922 0.000 1.349 104 G CA -0.258 44.043 45.100 -1.331 0.000 1.037 104 G HN 0.477 nan 8.290 nan 0.000 0.508 105 N N -1.362 116.974 118.700 -0.607 0.000 2.229 105 N HA 0.332 5.072 4.740 -0.000 0.000 0.298 105 N C -1.708 173.981 175.510 0.298 0.000 1.114 105 N CA -0.469 52.532 53.050 -0.082 0.000 0.776 105 N CB 2.177 40.614 38.487 -0.083 0.000 1.501 105 N HN 0.278 nan 8.380 nan 0.000 0.474 106 Y N 0.602 121.071 120.300 0.281 0.000 2.419 106 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 106 Y C 0.455 176.401 175.900 0.075 0.000 1.162 106 Y CA -0.639 57.596 58.100 0.226 0.000 1.174 106 Y CB 1.149 39.740 38.460 0.219 0.000 1.228 106 Y HN 0.207 nan 8.280 nan 0.000 0.473 107 K N 1.337 121.879 120.400 0.237 0.000 2.426 107 K HA 0.533 4.853 4.320 -0.000 0.000 0.254 107 K C -1.033 175.619 176.600 0.087 0.000 0.936 107 K CA -0.501 55.858 56.287 0.120 0.000 0.801 107 K CB 1.473 34.023 32.500 0.083 0.000 1.139 107 K HN 0.848 nan 8.250 nan 0.000 0.424 108 T N 0.387 114.985 114.554 0.074 0.000 2.893 108 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 108 T C -0.730 174.010 174.700 0.067 0.000 1.028 108 T CA -0.982 61.150 62.100 0.053 0.000 0.995 108 T CB 1.904 70.805 68.868 0.056 0.000 1.051 108 T HN 0.583 nan 8.240 nan 0.000 0.470 109 R N 0.993 121.529 120.500 0.061 0.000 2.538 109 R HA 0.703 5.043 4.340 -0.000 0.000 0.292 109 R C -1.627 174.723 176.300 0.082 0.000 1.008 109 R CA -0.609 55.538 56.100 0.078 0.000 0.896 109 R CB 1.663 32.000 30.300 0.061 0.000 1.187 109 R HN 1.035 nan 8.270 nan 0.000 0.440 110 A N 3.515 126.403 122.820 0.114 0.000 2.454 110 A HA 0.547 4.867 4.320 -0.000 0.000 0.302 110 A C -1.273 176.376 177.584 0.109 0.000 1.079 110 A CA -0.773 51.332 52.037 0.112 0.000 0.731 110 A CB 1.764 20.850 19.000 0.144 0.000 1.299 110 A HN 0.763 nan 8.150 nan 0.000 0.413 111 E N 0.580 120.820 120.200 0.066 0.000 2.158 111 E HA 0.516 4.866 4.350 -0.000 0.000 0.271 111 E C -1.357 175.214 176.600 -0.049 0.000 0.911 111 E CA -0.696 55.717 56.400 0.021 0.000 0.767 111 E CB 2.232 31.945 29.700 0.022 0.000 1.120 111 E HN 0.330 nan 8.360 nan 0.000 0.405 112 V N 4.247 124.038 119.914 -0.205 0.000 2.409 112 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 112 V C -0.198 175.696 176.094 -0.334 0.000 1.020 112 V CA -0.530 61.577 62.300 -0.320 0.000 0.848 112 V CB 0.908 32.357 31.823 -0.623 0.000 0.990 112 V HN 0.710 nan 8.190 nan 0.000 0.430 113 K N 3.252 123.526 120.400 -0.210 0.000 2.615 113 K HA 0.576 4.896 4.320 -0.000 0.000 0.291 113 K C -1.558 174.944 176.600 -0.164 0.000 1.017 113 K CA -0.954 55.259 56.287 -0.124 0.000 0.882 113 K CB 1.256 33.735 32.500 -0.034 0.000 1.522 113 K HN 0.188 nan 8.250 nan 0.000 0.412 114 F N 1.252 121.189 119.950 -0.022 0.000 2.443 114 F HA 0.237 4.764 4.527 -0.000 0.000 0.353 114 F C 0.328 176.118 175.800 -0.016 0.000 1.101 114 F CA 0.369 58.354 58.000 -0.025 0.000 1.226 114 F CB 1.313 40.282 39.000 -0.051 0.000 1.140 114 F HN 0.617 nan 8.300 nan 0.000 0.557 115 E N 2.604 122.883 120.200 0.131 0.000 2.325 115 E HA 0.494 4.844 4.350 -0.000 0.000 0.248 115 E C 0.316 176.978 176.600 0.103 0.000 0.912 115 E CA -0.043 56.412 56.400 0.091 0.000 0.782 115 E CB 0.635 30.359 29.700 0.040 0.000 1.264 115 E HN 0.830 nan 8.360 nan 0.000 0.417 116 G N 4.171 113.030 108.800 0.098 0.000 2.547 116 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.271 116 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.271 116 G C 0.289 175.275 174.900 0.143 0.000 1.209 116 G CA 0.140 45.287 45.100 0.077 0.000 0.959 116 G HN 0.627 nan 8.290 nan 0.000 0.563 117 D N 1.117 121.590 120.400 0.121 0.000 2.328 117 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 117 D C 0.914 177.392 176.300 0.297 0.000 1.072 117 D CA 0.946 55.048 54.000 0.170 0.000 0.850 117 D CB 0.127 40.962 40.800 0.057 0.000 0.922 117 D HN 0.339 nan 8.370 nan 0.000 0.516 118 T N 1.247 115.929 114.554 0.213 0.000 2.829 118 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 118 T C -0.105 174.533 174.700 -0.105 0.000 0.990 118 T CA -0.609 61.536 62.100 0.076 0.000 1.028 118 T CB 1.978 70.861 68.868 0.025 0.000 0.951 118 T HN -0.079 nan 8.240 nan 0.000 0.460 119 L N 5.269 126.330 121.223 -0.270 0.000 2.265 119 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 119 L C -0.998 175.766 176.870 -0.178 0.000 1.058 119 L CA -0.283 54.246 54.840 -0.518 0.000 0.809 119 L CB 0.590 42.447 42.059 -0.337 0.000 1.179 119 L HN 0.387 nan 8.230 nan 0.000 0.429 120 V N 5.287 125.101 119.914 -0.167 0.000 2.495 120 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 120 V C -0.085 175.991 176.094 -0.030 0.000 1.031 120 V CA -0.864 61.401 62.300 -0.058 0.000 0.871 120 V CB 1.876 33.676 31.823 -0.039 0.000 0.988 120 V HN 0.762 nan 8.190 nan 0.000 0.432 121 N N 4.042 122.763 118.700 0.035 0.000 2.511 121 N HA 0.353 5.093 4.740 -0.000 0.000 0.249 121 N C -0.655 174.914 175.510 0.098 0.000 0.971 121 N CA -0.404 52.692 53.050 0.076 0.000 0.938 121 N CB 1.020 39.600 38.487 0.155 0.000 1.131 121 N HN 0.653 nan 8.380 nan 0.000 0.505 122 R N 3.787 124.329 120.500 0.071 0.000 2.343 122 R HA 0.561 4.901 4.340 -0.000 0.000 0.320 122 R C -0.802 175.545 176.300 0.078 0.000 0.956 122 R CA -0.545 55.598 56.100 0.073 0.000 0.836 122 R CB 0.701 31.027 30.300 0.044 0.000 1.151 122 R HN 0.536 nan 8.270 nan 0.000 0.450 123 I N 2.081 122.703 120.570 0.086 0.000 2.608 123 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 123 I C -0.476 175.653 176.117 0.020 0.000 1.049 123 I CA -0.654 60.688 61.300 0.071 0.000 1.063 123 I CB 2.433 40.494 38.000 0.102 0.000 1.248 123 I HN 0.422 nan 8.210 nan 0.000 0.424 124 E N 5.472 125.672 120.200 0.001 0.000 2.187 124 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 124 E C -1.391 175.175 176.600 -0.056 0.000 0.896 124 E CA -0.765 55.610 56.400 -0.042 0.000 0.766 124 E CB 3.005 32.693 29.700 -0.021 0.000 1.142 124 E HN 0.404 nan 8.360 nan 0.000 0.408 125 L N 1.627 122.776 121.223 -0.124 0.000 2.408 125 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 125 L C -1.315 175.486 176.870 -0.115 0.000 0.986 125 L CA -0.578 54.184 54.840 -0.129 0.000 0.820 125 L CB 1.645 43.565 42.059 -0.232 0.000 1.303 125 L HN 0.239 nan 8.230 nan 0.000 0.411 126 K N 2.957 123.345 120.400 -0.021 0.000 2.376 126 K HA 0.824 5.144 4.320 -0.000 0.000 0.257 126 K C -0.542 176.161 176.600 0.172 0.000 0.939 126 K CA 0.000 56.313 56.287 0.043 0.000 0.809 126 K CB 1.609 34.138 32.500 0.047 0.000 1.121 126 K HN 0.946 nan 8.250 nan 0.000 0.425 127 G N 3.246 112.203 108.800 0.261 0.000 2.415 127 G HA2 0.733 4.693 3.960 -0.000 0.000 0.327 127 G HA3 0.733 4.693 3.960 -0.000 0.000 0.327 127 G C -0.401 174.789 174.900 0.482 0.000 1.182 127 G CA -0.863 44.590 45.100 0.589 0.000 0.924 127 G HN 0.926 nan 8.290 nan 0.000 0.470 128 I N -1.476 119.337 120.570 0.405 0.000 2.969 128 I HA 0.671 4.841 4.170 -0.000 0.000 0.307 128 I C -0.457 175.663 176.117 0.005 0.000 1.149 128 I CA -1.038 60.386 61.300 0.206 0.000 1.008 128 I CB 2.683 40.741 38.000 0.098 0.000 1.232 128 I HN 0.451 nan 8.210 nan 0.000 0.435 129 D N 1.044 121.455 120.400 0.018 0.000 3.041 129 D HA -0.195 4.445 4.640 -0.000 0.000 0.220 129 D C -0.497 175.694 176.300 -0.181 0.000 1.157 129 D CA 1.130 55.076 54.000 -0.090 0.000 0.876 129 D CB -1.317 39.401 40.800 -0.137 0.000 1.107 129 D HN 0.450 nan 8.370 nan 0.000 0.422 130 F N 1.020 120.982 119.950 0.021 0.000 2.459 130 F HA 0.178 4.705 4.527 -0.000 0.000 0.346 130 F C 1.695 177.490 175.800 -0.007 0.000 1.128 130 F CA 0.054 58.047 58.000 -0.012 0.000 1.268 130 F CB 0.586 39.567 39.000 -0.032 0.000 1.161 130 F HN -0.406 nan 8.300 nan 0.000 0.583 131 K N 2.664 123.155 120.400 0.153 0.000 2.339 131 K HA 0.030 4.350 4.320 -0.000 0.000 0.286 131 K C 0.945 177.600 176.600 0.092 0.000 1.050 131 K CA -0.126 56.215 56.287 0.089 0.000 0.956 131 K CB 0.724 33.256 32.500 0.054 0.000 0.990 131 K HN 0.695 nan 8.250 nan 0.000 0.475 132 E N 1.782 122.024 120.200 0.070 0.000 2.160 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 132 E C 1.098 177.717 176.600 0.031 0.000 0.991 132 E CA 1.889 58.322 56.400 0.055 0.000 0.810 132 E CB 0.115 29.843 29.700 0.048 0.000 0.742 132 E HN 0.839 nan 8.360 nan 0.000 0.466 133 D N 0.569 120.986 120.400 0.028 0.000 2.440 133 D HA 0.271 4.911 4.640 -0.000 0.000 0.216 133 D C 0.689 176.998 176.300 0.016 0.000 1.150 133 D CA 0.349 54.359 54.000 0.017 0.000 0.832 133 D CB 0.199 nan 40.800 nan 0.000 0.992 133 D HN 0.176 nan 8.370 nan 0.000 0.502 134 G N -0.180 108.633 108.800 0.023 0.000 2.525 134 G HA2 0.191 4.151 3.960 -0.000 0.000 0.276 134 G HA3 0.191 4.151 3.960 -0.000 0.000 0.276 134 G C 0.859 175.753 174.900 -0.009 0.000 1.388 134 G CA -0.039 45.072 45.100 0.018 0.000 1.050 134 G HN 0.209 nan 8.290 nan 0.000 0.520 135 N N -1.052 117.635 118.700 -0.022 0.000 2.416 135 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 135 N C 2.003 177.423 175.510 -0.149 0.000 1.036 135 N CA 0.384 53.402 53.050 -0.053 0.000 0.901 135 N CB 0.090 38.560 38.487 -0.029 0.000 0.976 135 N HN 0.328 nan 8.380 nan 0.000 0.444 136 I N 0.667 121.116 120.570 -0.202 0.000 2.405 136 I HA -0.060 4.110 4.170 -0.000 0.000 0.236 136 I C 2.091 177.962 176.117 -0.411 0.000 1.071 136 I CA 0.620 61.666 61.300 -0.423 0.000 1.398 136 I CB -0.456 37.174 38.000 -0.617 0.000 1.162 136 I HN -0.064 nan 8.210 nan 0.000 0.432 137 L N 0.361 121.431 121.223 -0.255 0.000 2.275 137 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 137 L C 2.242 179.131 176.870 0.031 0.000 1.119 137 L CA 1.122 55.879 54.840 -0.138 0.000 0.790 137 L CB -1.010 41.006 42.059 -0.071 0.000 0.919 137 L HN 0.425 nan 8.230 nan 0.000 0.443 138 G N -2.563 106.238 108.800 0.001 0.000 2.813 138 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 138 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 138 G C 0.431 175.398 174.900 0.111 0.000 1.150 138 G CA -0.216 44.912 45.100 0.046 0.000 0.785 138 G HN 0.602 nan 8.290 nan 0.000 0.535 139 H N -0.415 118.586 119.070 -0.114 0.000 2.677 139 H HA -0.116 4.440 4.556 -0.000 0.000 0.321 139 H C 0.650 175.947 175.328 -0.052 0.000 1.171 139 H CA 1.071 57.062 56.048 -0.096 0.000 1.139 139 H CB -1.029 28.674 29.762 -0.098 0.000 1.515 139 H HN 0.480 nan 8.280 nan 0.000 0.423 140 K N 0.383 120.786 120.400 0.006 0.000 2.387 140 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 140 K C 0.419 177.029 176.600 0.016 0.000 1.022 140 K CA -0.203 56.094 56.287 0.017 0.000 1.128 140 K CB 0.716 33.221 32.500 0.009 0.000 0.853 140 K HN -0.007 nan 8.250 nan 0.000 0.523 141 L N 2.179 123.398 121.223 -0.006 0.000 2.349 141 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 141 L C 0.363 177.283 176.870 0.084 0.000 1.115 141 L CA 0.230 55.083 54.840 0.020 0.000 0.820 141 L CB 0.651 42.682 42.059 -0.046 0.000 1.135 141 L HN 0.050 nan 8.230 nan 0.000 0.445 142 E N 1.388 121.649 120.200 0.102 0.000 2.398 142 E HA -0.089 4.261 4.350 -0.000 0.000 0.263 142 E C -0.922 175.802 176.600 0.207 0.000 1.046 142 E CA -0.027 56.458 56.400 0.140 0.000 0.908 142 E CB 0.397 30.164 29.700 0.112 0.000 0.963 142 E HN 0.373 nan 8.360 nan 0.000 0.431 143 Y N 5.030 125.390 120.300 0.100 0.000 2.623 143 Y HA 0.060 4.609 4.550 -0.000 0.000 0.341 143 Y C -0.746 175.239 175.900 0.140 0.000 1.292 143 Y CA -0.205 57.971 58.100 0.127 0.000 1.840 143 Y CB -0.900 37.619 38.460 0.099 0.000 1.865 143 Y HN 0.479 nan 8.280 nan 0.000 0.440 144 N N 0.988 119.701 118.700 0.020 0.000 3.106 144 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 144 N C -2.375 173.232 175.510 0.163 0.000 1.506 144 N CA -1.014 52.056 53.050 0.034 0.000 0.876 144 N CB 1.236 39.766 38.487 0.071 0.000 1.452 144 N HN 0.115 nan 8.380 nan 0.000 0.542 145 Y N -0.893 119.423 120.300 0.028 0.000 2.521 145 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 145 Y C -1.378 174.564 175.900 0.070 0.000 1.121 145 Y CA -0.681 57.470 58.100 0.085 0.000 1.037 145 Y CB 1.793 40.301 38.460 0.079 0.000 1.330 145 Y HN 0.626 nan 8.280 nan 0.000 0.452 146 N N 0.839 119.498 118.700 -0.068 0.000 2.518 146 N HA 0.441 5.181 4.740 -0.000 0.000 0.284 146 N C -1.023 174.469 175.510 -0.030 0.000 1.230 146 N CA -0.606 52.399 53.050 -0.075 0.000 0.941 146 N CB 1.615 39.950 38.487 -0.254 0.000 1.219 146 N HN 0.556 nan 8.380 nan 0.000 0.560 147 S N -0.556 115.050 115.700 -0.156 0.000 2.584 147 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 147 S C -0.699 173.656 174.600 -0.409 0.000 1.311 147 S CA -0.270 57.878 58.200 -0.087 0.000 1.034 147 S CB 0.460 63.642 63.200 -0.030 0.000 0.939 147 S HN 0.569 nan 8.310 nan 0.000 0.513 148 H N 0.112 119.215 119.070 0.055 0.000 3.012 148 H HA 0.508 5.064 4.556 -0.000 0.000 0.367 148 H C -1.019 174.300 175.328 -0.014 0.000 1.211 148 H CA -0.839 55.202 56.048 -0.011 0.000 1.139 148 H CB 1.159 30.878 29.762 -0.071 0.000 1.838 148 H HN 0.580 nan 8.280 nan 0.000 0.550 149 N N 0.987 119.728 118.700 0.068 0.000 2.426 149 N HA 0.304 5.044 4.740 -0.000 0.000 0.275 149 N C -1.013 174.425 175.510 -0.120 0.000 1.019 149 N CA -0.454 52.574 53.050 -0.037 0.000 0.941 149 N CB 1.964 40.315 38.487 -0.226 0.000 1.123 149 N HN 0.202 nan 8.380 nan 0.000 0.486 150 V N 3.804 123.599 119.914 -0.198 0.000 2.313 150 V HA 0.246 4.366 4.120 -0.000 0.000 0.278 150 V C -0.667 175.319 176.094 -0.181 0.000 1.017 150 V CA -0.690 61.423 62.300 -0.313 0.000 0.823 150 V CB -0.252 31.262 31.823 -0.515 0.000 1.010 150 V HN 0.500 nan 8.190 nan 0.000 0.443 151 Y N 5.075 125.374 120.300 -0.001 0.000 2.393 151 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 151 Y C 0.442 176.324 175.900 -0.030 0.000 1.029 151 Y CA -0.429 57.678 58.100 0.012 0.000 1.239 151 Y CB 0.718 39.184 38.460 0.010 0.000 1.170 151 Y HN 0.370 nan 8.280 nan 0.000 0.515 152 I N 3.908 124.443 120.570 -0.058 0.000 2.353 152 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 152 I C 0.298 176.401 176.117 -0.025 0.000 0.992 152 I CA -0.623 60.616 61.300 -0.102 0.000 1.268 152 I CB 1.049 38.849 38.000 -0.333 0.000 1.387 152 I HN 0.577 nan 8.210 nan 0.000 0.478 153 T N 2.270 116.832 114.554 0.014 0.000 2.893 153 T HA 0.818 5.168 4.350 -0.000 0.000 0.291 153 T C -0.087 174.605 174.700 -0.013 0.000 1.028 153 T CA -0.901 61.219 62.100 0.033 0.000 0.995 153 T CB 2.006 70.900 68.868 0.043 0.000 1.051 153 T HN 0.674 nan 8.240 nan 0.000 0.470 154 A N 1.541 124.363 122.820 0.003 0.000 2.498 154 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 154 A C 0.234 177.786 177.584 -0.053 0.000 1.068 154 A CA -0.270 51.741 52.037 -0.042 0.000 0.766 154 A CB -0.159 18.843 19.000 0.003 0.000 1.003 154 A HN 0.875 nan 8.150 nan 0.000 0.497 155 D N 1.489 121.832 120.400 -0.095 0.000 2.460 155 D HA 0.249 4.889 4.640 -0.000 0.000 0.268 155 D C 0.834 177.105 176.300 -0.048 0.000 1.153 155 D CA -0.268 53.694 54.000 -0.064 0.000 0.929 155 D CB 0.397 41.148 40.800 -0.081 0.000 1.015 155 D HN 0.535 nan 8.370 nan 0.000 0.502 156 K N 0.877 121.264 120.400 -0.022 0.000 2.147 156 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 156 K C 1.732 178.331 176.600 -0.002 0.000 1.049 156 K CA 1.123 57.405 56.287 -0.008 0.000 0.936 156 K CB 0.315 32.817 32.500 0.003 0.000 0.722 156 K HN 0.475 nan 8.250 nan 0.000 0.446 157 Q N 0.078 119.877 119.800 -0.002 0.000 2.135 157 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 157 Q C 1.427 177.431 176.000 0.007 0.000 0.981 157 Q CA 1.268 57.073 55.803 0.004 0.000 0.856 157 Q CB 0.073 28.813 28.738 0.004 0.000 0.902 157 Q HN -0.021 nan 8.270 nan 0.000 0.425 158 K N 0.485 120.884 120.400 -0.001 0.000 2.397 158 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 158 K C -0.106 176.503 176.600 0.016 0.000 1.022 158 K CA 0.173 56.465 56.287 0.008 0.000 1.141 158 K CB -0.192 32.309 32.500 0.001 0.000 0.857 158 K HN 0.397 nan 8.250 nan 0.000 0.514 159 N N 0.175 118.883 118.700 0.015 0.000 2.721 159 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 159 N C -0.103 175.433 175.510 0.043 0.000 1.072 159 N CA 1.089 54.165 53.050 0.042 0.000 0.710 159 N CB -1.141 37.391 38.487 0.076 0.000 0.993 159 N HN 0.614 nan 8.380 nan 0.000 0.547 160 G N -1.354 107.379 108.800 -0.113 0.000 3.003 160 G HA2 0.690 4.650 3.960 -0.000 0.000 0.243 160 G HA3 0.690 4.650 3.960 -0.000 0.000 0.243 160 G C -0.734 173.812 174.900 -0.591 0.000 1.176 160 G CA -0.175 44.646 45.100 -0.464 0.000 0.812 160 G HN 0.584 nan 8.290 nan 0.000 0.584 161 I N -2.307 117.816 120.570 -0.746 0.000 3.042 161 I HA 0.914 5.084 4.170 -0.000 0.000 0.310 161 I C -0.403 175.565 176.117 -0.248 0.000 1.117 161 I CA -1.161 59.851 61.300 -0.481 0.000 1.003 161 I CB 2.206 39.827 38.000 -0.633 0.000 1.228 161 I HN 0.686 nan 8.210 nan 0.000 0.443 162 K N 1.371 121.702 120.400 -0.114 0.000 2.466 162 K HA 1.039 5.359 4.320 -0.000 0.000 0.260 162 K C -1.004 175.622 176.600 0.044 0.000 1.011 162 K CA -0.365 55.915 56.287 -0.012 0.000 0.871 162 K CB 1.220 33.733 32.500 0.022 0.000 1.404 162 K HN 2.032 nan 8.250 nan 0.000 0.450 163 A N 1.072 123.952 122.820 0.099 0.000 2.577 163 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 163 A C -1.594 176.038 177.584 0.081 0.000 1.060 163 A CA -0.735 51.392 52.037 0.150 0.000 0.697 163 A CB 1.164 20.311 19.000 0.246 0.000 1.281 163 A HN 1.122 nan 8.150 nan 0.000 0.402 164 N N 0.378 119.074 118.700 -0.007 0.000 2.229 164 N HA 0.859 5.599 4.740 -0.000 0.000 0.298 164 N C -0.970 174.505 175.510 -0.059 0.000 1.114 164 N CA -0.392 52.444 53.050 -0.357 0.000 0.776 164 N CB 2.508 40.310 38.487 -1.140 0.000 1.501 164 N HN 1.006 nan 8.380 nan 0.000 0.474 165 F N -2.075 117.711 119.950 -0.275 0.000 2.719 165 F HA 0.537 5.064 4.527 -0.000 0.000 0.309 165 F C -1.634 174.052 175.800 -0.190 0.000 1.138 165 F CA -1.105 56.787 58.000 -0.179 0.000 0.943 165 F CB 1.474 40.386 39.000 -0.146 0.000 1.304 165 F HN 0.229 nan 8.300 nan 0.000 0.445 166 K N 2.861 123.260 120.400 -0.001 0.000 2.339 166 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 166 K C -1.110 175.425 176.600 -0.108 0.000 0.986 166 K CA -0.803 55.434 56.287 -0.084 0.000 0.866 166 K CB 1.891 34.369 32.500 -0.037 0.000 1.103 166 K HN 0.437 nan 8.250 nan 0.000 0.441 167 I N 3.263 123.649 120.570 -0.307 0.000 2.474 167 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 167 I C 0.495 176.414 176.117 -0.329 0.000 1.048 167 I CA -0.352 60.581 61.300 -0.613 0.000 1.383 167 I CB 0.862 38.451 38.000 -0.685 0.000 1.412 167 I HN 0.438 nan 8.210 nan 0.000 0.531 168 R N 5.699 126.174 120.500 -0.042 0.000 2.204 168 R HA 0.275 4.615 4.340 -0.000 0.000 0.341 168 R C -0.622 175.565 176.300 -0.189 0.000 1.035 168 R CA -0.526 55.540 56.100 -0.056 0.000 0.887 168 R CB 0.508 30.827 30.300 0.031 0.000 1.114 168 R HN 0.435 nan 8.270 nan 0.000 0.473 169 H N 2.470 121.536 119.070 -0.006 0.000 2.640 169 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 169 H C -0.169 175.164 175.328 0.008 0.000 1.073 169 H CA -0.715 55.325 56.048 -0.013 0.000 1.305 169 H CB 0.783 30.582 29.762 0.061 0.000 1.404 169 H HN 0.366 nan 8.280 nan 0.000 0.459 170 N N 3.129 121.894 118.700 0.108 0.000 2.513 170 N HA 0.060 4.800 4.740 -0.000 0.000 0.268 170 N C 0.331 175.891 175.510 0.082 0.000 1.180 170 N CA -0.130 52.964 53.050 0.075 0.000 0.948 170 N CB 0.980 39.498 38.487 0.051 0.000 1.083 170 N HN 0.425 nan 8.380 nan 0.000 0.455 171 I N 1.055 121.663 120.570 0.065 0.000 2.707 171 I HA 0.170 4.340 4.170 -0.000 0.000 0.309 171 I C 1.536 177.682 176.117 0.049 0.000 1.001 171 I CA -0.522 60.811 61.300 0.055 0.000 1.129 171 I CB 1.194 39.222 38.000 0.048 0.000 1.308 171 I HN 0.534 nan 8.210 nan 0.000 0.466 172 E N 1.332 121.559 120.200 0.046 0.000 2.338 172 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 172 E C 0.346 176.967 176.600 0.035 0.000 1.007 172 E CA 0.896 57.323 56.400 0.044 0.000 0.849 172 E CB 0.111 29.837 29.700 0.044 0.000 0.774 172 E HN 0.607 nan 8.360 nan 0.000 0.506 173 D N -0.959 119.460 120.400 0.031 0.000 2.328 173 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 173 D C 1.223 177.538 176.300 0.024 0.000 1.072 173 D CA 0.580 54.595 54.000 0.025 0.000 0.850 173 D CB 0.384 41.197 40.800 0.022 0.000 0.922 173 D HN 0.154 nan 8.370 nan 0.000 0.516 174 G N 0.124 108.941 108.800 0.028 0.000 2.195 174 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 174 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 174 G C 0.526 175.441 174.900 0.025 0.000 0.984 174 G CA 0.408 45.524 45.100 0.026 0.000 0.633 174 G HN 0.796 nan 8.290 nan 0.000 0.525 175 S N -1.008 114.709 115.700 0.027 0.000 2.641 175 S HA 0.754 5.224 4.470 -0.000 0.000 0.261 175 S C 0.036 174.658 174.600 0.036 0.000 1.257 175 S CA 0.054 58.271 58.200 0.028 0.000 0.983 175 S CB 2.312 65.529 63.200 0.028 0.000 0.990 175 S HN 1.171 nan 8.310 nan 0.000 0.572 176 V N 1.102 121.039 119.914 0.039 0.000 2.686 176 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 176 V C -0.692 175.440 176.094 0.063 0.000 1.065 176 V CA -0.639 61.691 62.300 0.049 0.000 0.894 176 V CB 1.580 33.421 31.823 0.030 0.000 1.004 176 V HN 0.962 nan 8.190 nan 0.000 0.424 177 Q N 3.593 123.454 119.800 0.100 0.000 2.331 177 Q HA 0.679 5.019 4.340 -0.000 0.000 0.267 177 Q C -1.586 174.497 176.000 0.139 0.000 1.006 177 Q CA -0.632 55.246 55.803 0.126 0.000 0.818 177 Q CB 1.873 30.712 28.738 0.167 0.000 1.276 177 Q HN 0.721 nan 8.270 nan 0.000 0.450 178 L N 2.438 123.710 121.223 0.082 0.000 2.312 178 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 178 L C -0.346 176.520 176.870 -0.007 0.000 1.070 178 L CA -0.706 54.144 54.840 0.017 0.000 0.805 178 L CB 1.471 43.528 42.059 -0.004 0.000 1.174 178 L HN 0.689 nan 8.230 nan 0.000 0.434 179 A N 2.052 124.808 122.820 -0.107 0.000 2.293 179 A HA 0.372 4.692 4.320 -0.000 0.000 0.312 179 A C -0.935 176.519 177.584 -0.216 0.000 1.309 179 A CA -0.541 51.293 52.037 -0.338 0.000 0.839 179 A CB 0.647 19.428 19.000 -0.365 0.000 1.155 179 A HN 0.633 nan 8.150 nan 0.000 0.501 180 D N 1.762 122.009 120.400 -0.255 0.000 2.313 180 D HA 0.363 5.003 4.640 -0.000 0.000 0.239 180 D C -0.605 175.547 176.300 -0.246 0.000 1.142 180 D CA 0.283 54.179 54.000 -0.173 0.000 0.847 180 D CB 0.241 40.993 40.800 -0.080 0.000 1.082 180 D HN 0.541 nan 8.370 nan 0.000 0.480 181 H N 2.885 121.580 119.070 -0.625 0.000 2.517 181 H HA 0.296 4.852 4.556 -0.000 0.000 0.317 181 H C -0.746 174.145 175.328 -0.728 0.000 1.080 181 H CA -0.198 55.415 56.048 -0.725 0.000 1.301 181 H CB 0.451 29.351 29.762 -1.436 0.000 1.425 181 H HN 0.341 nan 8.280 nan 0.000 0.471 182 Y N 1.821 121.987 120.300 -0.223 0.000 2.328 182 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 182 Y C 0.135 176.005 175.900 -0.049 0.000 0.966 182 Y CA -0.462 57.570 58.100 -0.113 0.000 1.136 182 Y CB 1.445 39.852 38.460 -0.088 0.000 1.170 182 Y HN 0.553 nan 8.280 nan 0.000 0.470 183 Q N 3.490 123.342 119.800 0.086 0.000 2.353 183 Q HA 0.515 4.855 4.340 -0.000 0.000 0.268 183 Q C -1.618 174.456 176.000 0.124 0.000 1.045 183 Q CA -0.843 55.042 55.803 0.136 0.000 0.811 183 Q CB 1.659 30.530 28.738 0.223 0.000 1.305 183 Q HN 0.698 nan 8.270 nan 0.000 0.447 184 Q N 2.275 122.142 119.800 0.112 0.000 2.356 184 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 184 Q C -1.503 174.540 176.000 0.072 0.000 1.058 184 Q CA -0.867 54.974 55.803 0.065 0.000 0.802 184 Q CB 2.171 30.945 28.738 0.061 0.000 1.303 184 Q HN 0.547 nan 8.270 nan 0.000 0.444 185 N N 0.458 119.145 118.700 -0.021 0.000 2.258 185 N HA 0.578 5.318 4.740 -0.000 0.000 0.299 185 N C -1.534 173.954 175.510 -0.036 0.000 1.047 185 N CA -0.404 52.654 53.050 0.014 0.000 0.814 185 N CB 2.433 40.848 38.487 -0.119 0.000 1.413 185 N HN 0.377 nan 8.380 nan 0.000 0.478 186 T N 0.760 115.430 114.554 0.193 0.000 2.916 186 T HA 0.572 4.922 4.350 -0.000 0.000 0.305 186 T C -2.915 172.016 174.700 0.386 0.000 1.119 186 T CA -2.035 60.202 62.100 0.230 0.000 1.008 186 T CB 1.184 70.128 68.868 0.126 0.000 1.129 186 T HN 0.130 nan 8.240 nan 0.000 0.480 187 P HA 0.276 nan 4.420 nan 0.000 0.269 187 P C 0.642 178.057 177.300 0.190 0.000 1.209 187 P CA -0.022 63.242 63.100 0.274 0.000 0.776 187 P CB 0.495 32.304 31.700 0.181 0.000 0.876 188 I N 0.812 121.477 120.570 0.157 0.000 2.400 188 I HA 0.001 4.171 4.170 -0.000 0.000 0.248 188 I C 1.601 177.766 176.117 0.080 0.000 1.109 188 I CA 0.936 62.301 61.300 0.108 0.000 1.425 188 I CB -0.563 37.488 38.000 0.086 0.000 1.094 188 I HN 0.438 nan 8.210 nan 0.000 0.425 189 G N -0.212 108.630 108.800 0.071 0.000 2.621 189 G HA2 0.027 3.987 3.960 -0.000 0.000 0.271 189 G HA3 0.027 3.987 3.960 -0.000 0.000 0.271 189 G C 0.088 175.018 174.900 0.051 0.000 1.236 189 G CA -0.211 44.919 45.100 0.051 0.000 0.958 189 G HN 0.095 nan 8.290 nan 0.000 0.512 190 D N -0.469 119.954 120.400 0.038 0.000 2.366 190 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 190 D C 1.753 178.070 176.300 0.029 0.000 1.022 190 D CA 0.320 54.342 54.000 0.035 0.000 0.868 190 D CB 0.223 41.040 40.800 0.028 0.000 0.953 190 D HN 0.426 nan 8.370 nan 0.000 0.514 191 G N 1.958 110.772 108.800 0.022 0.000 2.690 191 G HA2 0.221 4.180 3.960 -0.000 0.000 0.239 191 G HA3 0.221 4.180 3.960 -0.000 0.000 0.239 191 G C -2.261 172.645 174.900 0.009 0.000 1.233 191 G CA -0.583 44.524 45.100 0.012 0.000 0.847 191 G HN -0.007 nan 8.290 nan 0.000 0.588 192 P HA 0.397 nan 4.420 nan 0.000 0.278 192 P C -0.121 177.168 177.300 -0.018 0.000 1.238 192 P CA -0.447 62.652 63.100 -0.002 0.000 0.794 192 P CB 1.419 33.114 31.700 -0.009 0.000 0.955 193 V N -0.088 119.822 119.914 -0.005 0.000 3.126 193 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 193 V C -0.672 175.415 176.094 -0.013 0.000 1.138 193 V CA -1.266 61.010 62.300 -0.042 0.000 1.034 193 V CB 1.504 33.297 31.823 -0.049 0.000 1.075 193 V HN 0.225 nan 8.190 nan 0.000 0.442 194 L N 2.243 123.439 121.223 -0.045 0.000 2.290 194 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 194 L C -0.476 176.437 176.870 0.072 0.000 1.078 194 L CA -0.276 54.545 54.840 -0.031 0.000 0.815 194 L CB 0.981 42.969 42.059 -0.118 0.000 1.162 194 L HN 0.473 nan 8.230 nan 0.000 0.435 195 L N 5.693 126.942 121.223 0.044 0.000 2.272 195 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 195 L C -2.027 174.876 176.870 0.054 0.000 1.032 195 L CA -1.785 53.085 54.840 0.050 0.000 0.810 195 L CB 1.372 43.448 42.059 0.029 0.000 1.205 195 L HN 0.399 nan 8.230 nan 0.000 0.422 196 P HA 0.247 nan 4.420 nan 0.000 0.282 196 P C -1.089 176.392 177.300 0.301 0.000 1.259 196 P CA -0.667 62.596 63.100 0.272 0.000 0.826 196 P CB 1.193 33.114 31.700 0.368 0.000 1.064 197 D N 0.817 121.485 120.400 0.447 0.000 2.368 197 D HA 0.064 4.704 4.640 -0.000 0.000 0.240 197 D C 0.306 176.738 176.300 0.220 0.000 1.169 197 D CA 0.272 54.405 54.000 0.222 0.000 0.906 197 D CB 0.034 40.918 40.800 0.139 0.000 1.187 197 D HN 0.236 nan 8.370 nan 0.000 0.435 198 N N 2.100 120.903 118.700 0.173 0.000 2.294 198 N HA -0.020 4.719 4.740 -0.000 0.000 0.263 198 N C 0.231 175.894 175.510 0.254 0.000 1.281 198 N CA 0.687 53.852 53.050 0.192 0.000 0.846 198 N CB 0.092 38.668 38.487 0.148 0.000 1.061 198 N HN 0.480 nan 8.380 nan 0.000 0.478 199 H N -0.496 118.638 119.070 0.107 0.000 2.950 199 H HA 0.450 5.006 4.556 -0.000 0.000 0.272 199 H C -1.229 174.146 175.328 0.078 0.000 1.495 199 H CA -0.868 55.215 56.048 0.058 0.000 1.183 199 H CB 0.769 30.475 29.762 -0.094 0.000 1.867 199 H HN 0.509 nan 8.280 nan 0.000 0.597 200 Y N -0.421 119.722 120.300 -0.263 0.000 2.588 200 Y HA 0.690 5.240 4.550 -0.000 0.000 0.343 200 Y C -1.893 173.801 175.900 -0.344 0.000 1.065 200 Y CA -1.403 56.366 58.100 -0.551 0.000 1.038 200 Y CB 1.564 39.297 38.460 -1.211 0.000 1.297 200 Y HN 0.510 nan 8.280 nan 0.000 0.467 201 L N 2.863 123.944 121.223 -0.237 0.000 2.322 201 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 201 L C -0.089 176.728 176.870 -0.087 0.000 1.014 201 L CA -1.018 53.667 54.840 -0.259 0.000 0.815 201 L CB 2.017 43.948 42.059 -0.215 0.000 1.247 201 L HN 0.818 nan 8.230 nan 0.000 0.421 202 S N 2.854 118.471 115.700 -0.139 0.000 2.411 202 S HA 0.315 4.785 4.470 -0.000 0.000 0.294 202 S C -0.441 174.125 174.600 -0.056 0.000 1.115 202 S CA -0.509 57.705 58.200 0.023 0.000 1.071 202 S CB -0.046 63.177 63.200 0.038 0.000 0.967 202 S HN 0.470 nan 8.310 nan 0.000 0.488 203 H N 3.787 122.864 119.070 0.011 0.000 2.472 203 H HA 0.455 5.011 4.556 -0.000 0.000 0.338 203 H C -0.333 175.054 175.328 0.099 0.000 1.133 203 H CA -0.438 55.634 56.048 0.040 0.000 1.216 203 H CB 1.534 31.305 29.762 0.016 0.000 1.497 203 H HN 0.665 nan 8.280 nan 0.000 0.500 204 Q N 1.250 121.192 119.800 0.236 0.000 2.345 204 Q HA 0.461 4.801 4.340 -0.000 0.000 0.275 204 Q C -1.224 174.905 176.000 0.215 0.000 1.063 204 Q CA -0.789 55.146 55.803 0.220 0.000 0.819 204 Q CB 2.857 31.709 28.738 0.190 0.000 1.356 204 Q HN 0.536 nan 8.270 nan 0.000 0.418 205 S N 0.553 116.379 115.700 0.211 0.000 2.536 205 S HA 0.847 5.317 4.470 -0.000 0.000 0.271 205 S C -1.597 173.083 174.600 0.133 0.000 1.134 205 S CA -0.781 57.489 58.200 0.117 0.000 0.897 205 S CB 1.883 65.053 63.200 -0.049 0.000 1.094 205 S HN 0.649 nan 8.310 nan 0.000 0.473 206 A N 2.844 125.708 122.820 0.072 0.000 2.359 206 A HA 0.796 5.116 4.320 -0.000 0.000 0.303 206 A C -1.114 176.472 177.584 0.003 0.000 1.066 206 A CA -0.668 51.406 52.037 0.062 0.000 0.730 206 A CB 0.711 19.758 19.000 0.078 0.000 1.211 206 A HN 0.744 nan 8.150 nan 0.000 0.439 207 L N 1.640 122.831 121.223 -0.054 0.000 2.322 207 L HA 0.803 5.143 4.340 -0.000 0.000 0.279 207 L C 0.502 177.349 176.870 -0.038 0.000 1.036 207 L CA -0.428 54.313 54.840 -0.165 0.000 0.807 207 L CB 1.647 43.356 42.059 -0.583 0.000 1.226 207 L HN 0.714 nan 8.230 nan 0.000 0.433 208 S N 1.308 117.066 115.700 0.096 0.000 2.776 208 S HA 0.621 5.091 4.470 -0.000 0.000 0.292 208 S C -1.477 173.248 174.600 0.208 0.000 1.187 208 S CA -0.783 57.543 58.200 0.210 0.000 0.834 208 S CB 1.960 65.224 63.200 0.106 0.000 1.199 208 S HN 0.471 nan 8.310 nan 0.000 0.514 209 K N 1.932 122.404 120.400 0.120 0.000 2.316 209 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 209 K C -1.590 175.131 176.600 0.202 0.000 0.934 209 K CA -0.701 55.638 56.287 0.086 0.000 0.802 209 K CB 1.567 34.041 32.500 -0.043 0.000 1.171 209 K HN 0.663 nan 8.250 nan 0.000 0.426 210 D N 3.835 124.470 120.400 0.392 0.000 2.336 210 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 210 D C -1.374 174.960 176.300 0.056 0.000 1.213 210 D CA -1.997 52.063 54.000 0.099 0.000 0.870 210 D CB 1.110 41.852 40.800 -0.096 0.000 1.076 210 D HN 0.115 nan 8.370 nan 0.000 0.483 211 P HA -0.087 nan 4.420 nan 0.000 0.225 211 P C 0.116 177.409 177.300 -0.011 0.000 1.148 211 P CA 0.801 63.913 63.100 0.021 0.000 0.779 211 P CB 0.264 31.971 31.700 0.013 0.000 0.780 212 N N -0.639 118.035 118.700 -0.043 0.000 2.280 212 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 212 N C 0.202 175.654 175.510 -0.097 0.000 1.109 212 N CA -0.113 52.902 53.050 -0.059 0.000 0.855 212 N CB 0.085 38.538 38.487 -0.057 0.000 0.974 212 N HN 0.057 nan 8.380 nan 0.000 0.482 213 E N 1.106 121.213 120.200 -0.156 0.000 2.109 213 E HA 0.177 4.527 4.350 -0.000 0.000 0.278 213 E C 0.018 176.532 176.600 -0.143 0.000 0.954 213 E CA -0.241 55.996 56.400 -0.270 0.000 0.779 213 E CB 0.801 30.062 29.700 -0.732 0.000 1.093 213 E HN -0.027 nan 8.360 nan 0.000 0.401 214 K N 2.867 123.223 120.400 -0.073 0.000 2.361 214 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 214 K C 0.376 177.003 176.600 0.044 0.000 1.039 214 K CA 0.232 56.517 56.287 -0.002 0.000 1.001 214 K CB 0.297 32.794 32.500 -0.004 0.000 0.795 214 K HN 0.322 nan 8.250 nan 0.000 0.495 215 R N 1.307 121.830 120.500 0.037 0.000 2.649 215 R HA 0.051 4.391 4.340 -0.000 0.000 0.270 215 R C -0.187 176.256 176.300 0.238 0.000 1.105 215 R CA -0.541 55.623 56.100 0.106 0.000 1.193 215 R CB 0.289 30.639 30.300 0.083 0.000 1.120 215 R HN -0.058 nan 8.270 nan 0.000 0.561 216 D N 1.418 121.976 120.400 0.263 0.000 2.348 216 D HA 0.058 4.698 4.640 -0.000 0.000 0.253 216 D C -0.627 175.967 176.300 0.490 0.000 1.161 216 D CA 0.406 54.624 54.000 0.363 0.000 0.876 216 D CB 0.423 41.432 40.800 0.349 0.000 1.160 216 D HN 0.549 nan 8.370 nan 0.000 0.459 217 H N 1.453 120.558 119.070 0.058 0.000 2.948 217 H HA 0.472 5.028 4.556 -0.000 0.000 0.315 217 H C -1.717 173.002 175.328 -1.015 0.000 1.360 217 H CA -1.117 54.697 56.048 -0.390 0.000 1.125 217 H CB 0.766 30.423 29.762 -0.175 0.000 1.844 217 H HN 0.438 nan 8.280 nan 0.000 0.529 218 M N 2.279 121.290 119.600 -0.981 0.000 2.324 218 M HA 0.461 4.941 4.480 -0.000 0.000 0.288 218 M C -2.031 174.220 176.300 -0.082 0.000 1.097 218 M CA -0.764 54.159 55.300 -0.629 0.000 0.928 218 M CB 2.053 34.232 32.600 -0.702 0.000 1.648 218 M HN 0.382 nan 8.290 nan 0.000 0.460 219 V N 5.177 125.099 119.914 0.013 0.000 2.427 219 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 219 V C -0.909 175.214 176.094 0.048 0.000 1.034 219 V CA -0.703 61.621 62.300 0.040 0.000 0.893 219 V CB 1.544 33.395 31.823 0.047 0.000 0.982 219 V HN 0.766 nan 8.190 nan 0.000 0.452 220 L N 6.596 127.849 121.223 0.051 0.000 2.409 220 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 220 L C -1.325 175.537 176.870 -0.013 0.000 0.980 220 L CA -0.176 54.702 54.840 0.063 0.000 0.826 220 L CB 1.628 43.830 42.059 0.238 0.000 1.268 220 L HN 0.463 nan 8.230 nan 0.000 0.407 221 L N 4.571 125.774 121.223 -0.035 0.000 2.365 221 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 221 L C -0.390 176.420 176.870 -0.100 0.000 1.000 221 L CA -0.182 54.597 54.840 -0.103 0.000 0.819 221 L CB 2.046 44.046 42.059 -0.099 0.000 1.284 221 L HN 0.640 nan 8.230 nan 0.000 0.418 222 E N 1.908 121.979 120.200 -0.213 0.000 2.393 222 E HA 0.601 4.951 4.350 -0.000 0.000 0.273 222 E C -1.687 174.707 176.600 -0.344 0.000 0.918 222 E CA -0.645 55.677 56.400 -0.131 0.000 0.773 222 E CB 2.724 32.408 29.700 -0.028 0.000 1.275 222 E HN 0.177 nan 8.360 nan 0.000 0.451 223 F N 0.684 120.650 119.950 0.027 0.000 2.539 223 F HA 0.421 4.948 4.527 -0.000 0.000 0.318 223 F C -0.696 175.079 175.800 -0.042 0.000 1.135 223 F CA -0.717 57.288 58.000 0.009 0.000 0.915 223 F CB 1.947 40.957 39.000 0.016 0.000 1.176 223 F HN 0.097 nan 8.300 nan 0.000 0.440 224 V N 2.185 122.134 119.914 0.059 0.000 2.577 224 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 224 V C -0.664 175.352 176.094 -0.129 0.000 1.042 224 V CA -0.761 61.437 62.300 -0.171 0.000 0.872 224 V CB 2.173 33.776 31.823 -0.367 0.000 0.998 224 V HN 0.809 nan 8.190 nan 0.000 0.423 225 T N 1.311 115.752 114.554 -0.189 0.000 2.912 225 T HA 0.863 5.213 4.350 -0.000 0.000 0.299 225 T C -0.348 174.129 174.700 -0.371 0.000 1.052 225 T CA -0.503 61.465 62.100 -0.219 0.000 0.996 225 T CB 2.019 70.806 68.868 -0.135 0.000 1.070 225 T HN 1.055 nan 8.240 nan 0.000 0.465 226 A N 1.490 123.993 122.820 -0.529 0.000 2.327 226 A HA 0.934 5.254 4.320 -0.000 0.000 0.283 226 A C 0.352 177.600 177.584 -0.560 0.000 1.127 226 A CA -0.250 51.374 52.037 -0.688 0.000 0.810 226 A CB 0.139 18.309 19.000 -1.384 0.000 1.066 226 A HN 1.728 nan 8.150 nan 0.000 0.492 227 A N 0.082 122.483 122.820 -0.698 0.000 2.568 227 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 227 A C 0.544 177.799 177.584 -0.548 0.000 1.159 227 A CA -0.033 51.642 52.037 -0.603 0.000 0.679 227 A CB 0.369 18.953 19.000 -0.692 0.000 1.285 227 A HN 2.627 nan 8.150 nan 0.000 0.428 228 G N -1.251 107.451 108.800 -0.164 0.000 2.163 228 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.213 228 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.213 228 G C -0.166 174.797 174.900 0.106 0.000 0.991 228 G CA 0.177 45.351 45.100 0.124 0.000 0.653 228 G HN 0.935 nan 8.290 nan 0.000 0.518 229 I N 2.087 122.683 120.570 0.044 0.000 2.355 229 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 229 I C 1.381 177.587 176.117 0.149 0.000 0.999 229 I CA -0.129 61.196 61.300 0.042 0.000 1.163 229 I CB 1.229 39.152 38.000 -0.129 0.000 1.316 229 I HN 0.295 nan 8.210 nan 0.000 0.454 230 T N 0.000 114.609 114.554 0.091 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.130 62.100 0.050 0.000 1.349 230 T CB 0.000 nan 68.868 nan 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658