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 1cv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHRFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYISHNV DATA SEQUENCE YITADKQKNG IKAHFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 1.363 117.041 115.700 -0.036 0.000 2.904 2 S HA -0.043 4.426 4.470 -0.002 0.000 0.353 2 S C 0.812 175.392 174.600 -0.033 0.000 1.213 2 S CA 1.933 60.108 58.200 -0.043 0.000 0.972 2 S CB 0.281 63.451 63.200 -0.050 0.000 0.625 2 S HN 1.095 nan 8.310 nan 0.000 0.429 3 K N 3.425 123.801 120.400 -0.040 0.000 1.998 3 K HA 0.113 4.432 4.320 -0.002 0.000 0.224 3 K C 1.919 178.515 176.600 -0.006 0.000 1.006 3 K CA 1.365 57.635 56.287 -0.029 0.000 1.051 3 K CB -1.459 nan 32.500 nan 0.000 0.803 3 K HN 1.548 nan 8.250 nan 0.000 0.450 4 G N 0.213 109.029 108.800 0.027 0.000 3.591 4 G HA2 0.218 4.177 3.960 -0.002 0.000 0.282 4 G HA3 0.218 4.177 3.960 -0.002 0.000 0.282 4 G C 0.945 175.945 174.900 0.166 0.000 1.238 4 G CA 0.417 45.563 45.100 0.076 0.000 0.993 4 G HN 0.679 nan 8.290 nan 0.000 0.542 5 E N 0.200 120.461 120.200 0.101 0.000 2.085 5 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 5 E C 2.627 179.316 176.600 0.149 0.000 0.994 5 E CA 1.379 57.854 56.400 0.126 0.000 0.801 5 E CB 0.212 29.936 29.700 0.041 0.000 0.743 5 E HN 0.584 nan 8.360 nan 0.000 0.453 6 E N 0.394 120.631 120.200 0.061 0.000 2.265 6 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 6 E C 1.777 178.359 176.600 -0.029 0.000 0.996 6 E CA 0.998 57.408 56.400 0.016 0.000 0.832 6 E CB -0.515 29.170 29.700 -0.024 0.000 0.756 6 E HN 0.048 nan 8.360 nan 0.000 0.491 7 L N -1.267 119.902 121.223 -0.089 0.000 2.291 7 L HA 0.152 4.491 4.340 -0.002 0.000 0.214 7 L C 1.051 177.696 176.870 -0.375 0.000 1.120 7 L CA 0.964 55.592 54.840 -0.354 0.000 0.799 7 L CB -0.471 41.191 42.059 -0.662 0.000 0.925 7 L HN 0.405 nan 8.230 nan 0.000 0.446 8 F N -1.818 118.192 119.950 0.100 0.000 2.925 8 F HA 0.204 4.731 4.527 -0.001 0.000 0.302 8 F C 1.851 177.728 175.800 0.128 0.000 1.189 8 F CA -0.109 57.988 58.000 0.160 0.000 1.346 8 F CB -0.499 38.583 39.000 0.137 0.000 0.954 8 F HN -0.194 nan 8.300 nan 0.000 0.506 9 T N -0.489 114.177 114.554 0.186 0.000 2.904 9 T HA 0.107 4.456 4.350 -0.002 0.000 0.267 9 T C 1.399 176.184 174.700 0.142 0.000 1.059 9 T CA 1.402 63.583 62.100 0.135 0.000 1.137 9 T CB -0.083 68.827 68.868 0.070 0.000 0.879 9 T HN 0.516 nan 8.240 nan 0.000 0.467 10 G N -0.147 108.741 108.800 0.147 0.000 3.252 10 G HA2 0.515 4.474 3.960 -0.002 0.000 0.181 10 G HA3 0.515 4.474 3.960 -0.002 0.000 0.181 10 G C -1.059 173.952 174.900 0.185 0.000 1.187 10 G CA -0.410 44.779 45.100 0.148 0.000 0.886 10 G HN 0.102 nan 8.290 nan 0.000 0.615 11 V N 0.831 120.827 119.914 0.137 0.000 2.432 11 V HA 0.392 4.511 4.120 -0.002 0.000 0.271 11 V C -0.012 176.154 176.094 0.120 0.000 1.046 11 V CA -0.300 62.070 62.300 0.117 0.000 0.945 11 V CB 0.829 32.690 31.823 0.062 0.000 0.992 11 V HN 0.353 nan 8.190 nan 0.000 0.471 12 V N 8.302 128.316 119.914 0.166 0.000 2.630 12 V HA 0.471 4.590 4.120 -0.002 0.000 0.305 12 V C -2.235 173.913 176.094 0.089 0.000 1.046 12 V CA -1.955 60.467 62.300 0.203 0.000 0.934 12 V CB 2.190 34.271 31.823 0.431 0.000 1.003 12 V HN 0.717 nan 8.190 nan 0.000 0.451 13 P HA 0.514 nan 4.420 nan 0.000 0.290 13 P C -1.022 176.303 177.300 0.041 0.000 1.276 13 P CA -0.187 62.931 63.100 0.030 0.000 0.808 13 P CB 1.096 32.818 31.700 0.035 0.000 0.966 14 I N 2.816 123.376 120.570 -0.017 0.000 2.569 14 I HA 0.424 4.593 4.170 -0.002 0.000 0.296 14 I C -0.152 175.953 176.117 -0.020 0.000 1.028 14 I CA -0.981 60.323 61.300 0.005 0.000 1.082 14 I CB 2.302 40.290 38.000 -0.020 0.000 1.264 14 I HN 0.101 nan 8.210 nan 0.000 0.429 15 L N 6.533 127.760 121.223 0.006 0.000 2.349 15 L HA 0.656 4.995 4.340 -0.002 0.000 0.278 15 L C -1.317 175.579 176.870 0.042 0.000 0.996 15 L CA -0.657 54.188 54.840 0.007 0.000 0.825 15 L CB 1.951 44.017 42.059 0.011 0.000 1.243 15 L HN 0.318 nan 8.230 nan 0.000 0.412 16 V N 3.993 123.948 119.914 0.069 0.000 2.588 16 V HA 0.521 4.640 4.120 -0.002 0.000 0.304 16 V C -0.695 175.489 176.094 0.150 0.000 1.042 16 V CA -0.732 61.656 62.300 0.147 0.000 0.877 16 V CB 2.197 34.200 31.823 0.299 0.000 0.996 16 V HN 0.629 nan 8.190 nan 0.000 0.425 17 E N 4.652 124.923 120.200 0.119 0.000 2.244 17 E HA 0.485 4.834 4.350 -0.002 0.000 0.260 17 E C -1.215 175.427 176.600 0.070 0.000 0.884 17 E CA -0.426 56.029 56.400 0.093 0.000 0.777 17 E CB 3.004 32.736 29.700 0.053 0.000 1.197 17 E HN 0.660 nan 8.360 nan 0.000 0.416 18 L N 1.542 122.806 121.223 0.069 0.000 2.362 18 L HA 0.624 4.963 4.340 -0.002 0.000 0.271 18 L C -1.281 175.533 176.870 -0.093 0.000 1.002 18 L CA -0.459 54.381 54.840 -0.000 0.000 0.818 18 L CB 1.804 43.872 42.059 0.016 0.000 1.298 18 L HN 0.178 nan 8.230 nan 0.000 0.420 19 D N 3.266 123.564 120.400 -0.170 0.000 2.593 19 D HA 0.729 5.368 4.640 -0.002 0.000 0.251 19 D C -0.574 175.469 176.300 -0.429 0.000 1.140 19 D CA -0.044 53.793 54.000 -0.272 0.000 0.855 19 D CB 2.086 42.787 40.800 -0.165 0.000 1.267 19 D HN 0.871 nan 8.370 nan 0.000 0.532 20 G N 1.048 109.354 108.800 -0.824 0.000 2.660 20 G HA2 0.514 4.473 3.960 -0.002 0.000 0.294 20 G HA3 0.514 4.473 3.960 -0.002 0.000 0.294 20 G C -1.715 172.700 174.900 -0.809 0.000 1.369 20 G CA -0.689 43.875 45.100 -0.894 0.000 0.912 20 G HN 0.361 nan 8.290 nan 0.000 0.479 21 D N -0.205 119.974 120.400 -0.368 0.000 2.620 21 D HA 0.483 5.122 4.640 -0.002 0.000 0.252 21 D C -1.019 175.259 176.300 -0.036 0.000 1.207 21 D CA -0.368 53.550 54.000 -0.136 0.000 0.884 21 D CB 1.993 42.729 40.800 -0.108 0.000 1.262 21 D HN 0.240 nan 8.370 nan 0.000 0.552 22 V N 4.953 124.903 119.914 0.060 0.000 2.376 22 V HA 0.338 4.457 4.120 -0.002 0.000 0.287 22 V C 0.296 176.325 176.094 -0.108 0.000 1.015 22 V CA -0.843 61.449 62.300 -0.013 0.000 0.834 22 V CB 0.898 32.672 31.823 -0.082 0.000 1.001 22 V HN 0.799 nan 8.190 nan 0.000 0.428 23 N N 4.020 122.682 118.700 -0.063 0.000 2.693 23 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 23 N C 1.102 176.376 175.510 -0.394 0.000 1.119 23 N CA 1.928 54.903 53.050 -0.125 0.000 0.717 23 N CB -0.904 37.557 38.487 -0.043 0.000 1.071 23 N HN 1.397 nan 8.380 nan 0.000 0.555 24 G N -2.382 106.230 108.800 -0.313 0.000 2.213 24 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.226 24 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.226 24 G C -0.279 174.442 174.900 -0.299 0.000 0.992 24 G CA 0.175 45.090 45.100 -0.307 0.000 0.632 24 G HN 0.701 nan 8.290 nan 0.000 0.511 25 H N 1.765 120.862 119.070 0.044 0.000 2.705 25 H HA 0.589 5.144 4.556 -0.002 0.000 0.291 25 H C 0.868 176.294 175.328 0.163 0.000 1.085 25 H CA -0.739 55.352 56.048 0.072 0.000 1.357 25 H CB 0.616 30.398 29.762 0.035 0.000 1.419 25 H HN 0.123 nan 8.280 nan 0.000 0.462 26 R N 2.935 123.562 120.500 0.211 0.000 2.615 26 R HA 0.369 4.708 4.340 -0.002 0.000 0.270 26 R C -0.573 175.881 176.300 0.258 0.000 1.081 26 R CA -0.365 55.800 56.100 0.108 0.000 1.154 26 R CB 0.661 30.977 30.300 0.028 0.000 1.063 26 R HN 0.710 nan 8.270 nan 0.000 0.519 27 F N -3.222 116.701 119.950 -0.045 0.000 2.829 27 F HA 0.411 4.937 4.527 -0.002 0.000 0.319 27 F C -1.594 174.176 175.800 -0.051 0.000 1.153 27 F CA -0.989 56.978 58.000 -0.054 0.000 0.912 27 F CB 1.114 40.058 39.000 -0.094 0.000 1.292 27 F HN 0.266 nan 8.300 nan 0.000 0.447 28 S N 1.115 116.881 115.700 0.110 0.000 2.547 28 S HA 0.823 5.293 4.470 -0.002 0.000 0.281 28 S C -1.457 173.248 174.600 0.175 0.000 1.118 28 S CA -0.767 57.455 58.200 0.036 0.000 0.947 28 S CB 2.120 65.333 63.200 0.021 0.000 1.053 28 S HN 0.681 nan 8.310 nan 0.000 0.482 29 V N 1.947 121.964 119.914 0.171 0.000 2.680 29 V HA 0.951 5.070 4.120 -0.002 0.000 0.309 29 V C 0.134 176.377 176.094 0.248 0.000 1.052 29 V CA -0.526 61.940 62.300 0.276 0.000 0.908 29 V CB 1.410 33.433 31.823 0.334 0.000 1.001 29 V HN 1.051 nan 8.190 nan 0.000 0.431 30 S N 1.570 117.442 115.700 0.286 0.000 2.538 30 S HA 0.926 5.395 4.470 -0.002 0.000 0.288 30 S C -0.164 174.569 174.600 0.221 0.000 1.108 30 S CA -0.219 58.106 58.200 0.208 0.000 0.971 30 S CB 2.021 65.298 63.200 0.127 0.000 1.041 30 S HN 1.269 nan 8.310 nan 0.000 0.483 31 G N 0.892 109.770 108.800 0.130 0.000 2.706 31 G HA2 0.672 4.631 3.960 -0.002 0.000 0.297 31 G HA3 0.672 4.631 3.960 -0.002 0.000 0.297 31 G C -1.523 173.266 174.900 -0.185 0.000 1.403 31 G CA -0.450 44.556 45.100 -0.157 0.000 0.954 31 G HN 0.626 nan 8.290 nan 0.000 0.500 32 E N -0.483 119.555 120.200 -0.269 0.000 2.317 32 E HA 0.746 5.095 4.350 -0.002 0.000 0.270 32 E C 0.038 176.485 176.600 -0.255 0.000 0.885 32 E CA -0.784 55.503 56.400 -0.189 0.000 0.760 32 E CB 2.770 32.395 29.700 -0.125 0.000 1.227 32 E HN 0.906 nan 8.360 nan 0.000 0.434 33 G N 1.154 109.837 108.800 -0.195 0.000 2.428 33 G HA2 0.393 4.352 3.960 -0.002 0.000 0.305 33 G HA3 0.393 4.352 3.960 -0.002 0.000 0.305 33 G C -1.701 173.096 174.900 -0.172 0.000 1.260 33 G CA -0.710 44.267 45.100 -0.206 0.000 0.853 33 G HN 0.569 nan 8.290 nan 0.000 0.480 34 E N -1.332 118.743 120.200 -0.209 0.000 2.408 34 E HA 0.662 5.011 4.350 -0.002 0.000 0.275 34 E C -0.614 175.762 176.600 -0.375 0.000 0.935 34 E CA -1.019 55.247 56.400 -0.223 0.000 0.775 34 E CB 2.111 31.733 29.700 -0.130 0.000 1.277 34 E HN 1.165 nan 8.360 nan 0.000 0.455 35 G N 0.653 109.141 108.800 -0.521 0.000 2.571 35 G HA2 0.421 4.381 3.960 -0.002 0.000 0.304 35 G HA3 0.421 4.381 3.960 -0.002 0.000 0.304 35 G C -1.517 173.246 174.900 -0.228 0.000 1.314 35 G CA -0.505 44.121 45.100 -0.790 0.000 0.975 35 G HN 0.440 nan 8.290 nan 0.000 0.485 36 D N 1.561 121.946 120.400 -0.025 0.000 2.404 36 D HA 0.437 5.077 4.640 -0.002 0.000 0.267 36 D C 1.275 177.762 176.300 0.312 0.000 1.194 36 D CA -0.163 53.965 54.000 0.214 0.000 0.910 36 D CB 1.379 42.320 40.800 0.235 0.000 1.090 36 D HN 0.361 nan 8.370 nan 0.000 0.511 37 A N 2.146 125.224 122.820 0.429 0.000 2.024 37 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 37 A C 2.034 179.725 177.584 0.179 0.000 1.164 37 A CA 1.647 53.889 52.037 0.342 0.000 0.643 37 A CB -0.340 18.851 19.000 0.319 0.000 0.806 37 A HN 0.518 nan 8.150 nan 0.000 0.451 38 T N -1.225 113.399 114.554 0.117 0.000 2.737 38 T HA -0.193 4.157 4.350 -0.002 0.000 0.269 38 T C 1.125 175.572 174.700 -0.421 0.000 1.040 38 T CA 2.004 63.992 62.100 -0.187 0.000 1.142 38 T CB -0.414 68.271 68.868 -0.304 0.000 0.861 38 T HN 0.703 nan 8.240 nan 0.000 0.456 39 Y N -0.239 120.148 120.300 0.143 0.000 2.481 39 Y HA 0.454 5.003 4.550 -0.001 0.000 0.247 39 Y C 1.722 177.749 175.900 0.211 0.000 1.151 39 Y CA -0.472 57.724 58.100 0.161 0.000 1.238 39 Y CB 0.091 38.657 38.460 0.176 0.000 1.179 39 Y HN 0.239 nan 8.280 nan 0.000 0.524 40 G N 1.493 110.455 108.800 0.270 0.000 2.225 40 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.267 40 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.267 40 G C 0.208 175.212 174.900 0.173 0.000 1.024 40 G CA 0.444 45.676 45.100 0.219 0.000 0.784 40 G HN 0.379 nan 8.290 nan 0.000 0.507 41 K N -0.298 120.181 120.400 0.131 0.000 2.143 41 K HA 0.746 5.066 4.320 -0.002 0.000 0.272 41 K C -0.101 176.344 176.600 -0.258 0.000 1.001 41 K CA -0.741 55.441 56.287 -0.174 0.000 0.915 41 K CB 0.468 32.953 32.500 -0.027 0.000 1.047 41 K HN 0.171 nan 8.250 nan 0.000 0.458 42 L N 2.887 123.872 121.223 -0.397 0.000 2.470 42 L HA 0.309 4.648 4.340 -0.002 0.000 0.268 42 L C -1.039 175.644 176.870 -0.312 0.000 0.964 42 L CA -0.672 53.961 54.840 -0.345 0.000 0.839 42 L CB 2.548 44.450 42.059 -0.261 0.000 1.276 42 L HN 0.691 nan 8.230 nan 0.000 0.403 43 T N 4.690 119.084 114.554 -0.267 0.000 2.864 43 T HA 0.634 4.984 4.350 -0.002 0.000 0.299 43 T C -0.782 173.786 174.700 -0.220 0.000 1.011 43 T CA -0.312 61.659 62.100 -0.215 0.000 0.975 43 T CB 0.995 69.754 68.868 -0.181 0.000 0.962 43 T HN 0.145 nan 8.240 nan 0.000 0.448 44 L N 2.712 123.801 121.223 -0.224 0.000 2.376 44 L HA 0.678 5.017 4.340 -0.002 0.000 0.258 44 L C -0.385 176.243 176.870 -0.403 0.000 1.013 44 L CA -0.970 53.645 54.840 -0.374 0.000 0.822 44 L CB 2.474 44.232 42.059 -0.503 0.000 1.388 44 L HN 0.534 nan 8.230 nan 0.000 0.413 45 K N 1.288 121.357 120.400 -0.551 0.000 2.507 45 K HA 0.597 4.916 4.320 -0.002 0.000 0.252 45 K C -1.803 174.476 176.600 -0.536 0.000 0.943 45 K CA -0.328 55.731 56.287 -0.379 0.000 0.808 45 K CB 1.322 33.718 32.500 -0.174 0.000 1.142 45 K HN 0.244 nan 8.250 nan 0.000 0.426 46 F N 4.593 124.484 119.950 -0.098 0.000 2.443 46 F HA 0.514 5.041 4.527 -0.001 0.000 0.335 46 F C 0.153 175.976 175.800 0.037 0.000 1.104 46 F CA -1.005 56.984 58.000 -0.019 0.000 1.013 46 F CB 1.211 40.224 39.000 0.022 0.000 1.136 46 F HN 0.159 nan 8.300 nan 0.000 0.470 47 I N 2.296 123.093 120.570 0.378 0.000 2.465 47 I HA 0.171 4.340 4.170 -0.002 0.000 0.291 47 I C -0.695 175.695 176.117 0.454 0.000 1.014 47 I CA -0.674 60.847 61.300 0.368 0.000 1.093 47 I CB 1.639 39.756 38.000 0.195 0.000 1.267 47 I HN 0.623 nan 8.210 nan 0.000 0.431 48 C N 6.299 125.888 119.300 0.482 0.000 2.227 48 C HA 0.275 4.734 4.460 -0.002 0.000 0.333 48 C C 1.826 176.943 174.990 0.212 0.000 1.145 48 C CA -0.150 59.066 59.018 0.329 0.000 1.643 48 C CB -0.938 26.925 27.740 0.205 0.000 2.185 48 C HN 0.981 nan 8.230 nan 0.000 0.497 49 T N 0.815 115.476 114.554 0.179 0.000 3.085 49 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 49 T C 1.240 175.998 174.700 0.096 0.000 1.127 49 T CA 1.515 63.687 62.100 0.121 0.000 1.103 49 T CB -0.444 68.485 68.868 0.101 0.000 0.921 49 T HN 0.850 nan 8.240 nan 0.000 0.510 50 T N -2.187 112.433 114.554 0.109 0.000 3.122 50 T HA 0.612 4.961 4.350 -0.002 0.000 0.250 50 T C 1.289 176.030 174.700 0.068 0.000 1.067 50 T CA 0.150 62.303 62.100 0.088 0.000 0.966 50 T CB -0.064 68.872 68.868 0.113 0.000 1.002 50 T HN 0.835 nan 8.240 nan 0.000 0.542 51 G N 0.875 109.715 108.800 0.067 0.000 2.436 51 G HA2 0.320 4.279 3.960 -0.002 0.000 0.205 51 G HA3 0.320 4.279 3.960 -0.002 0.000 0.205 51 G C -0.386 174.539 174.900 0.041 0.000 1.188 51 G CA -0.260 44.867 45.100 0.044 0.000 1.267 51 G HN 0.742 nan 8.290 nan 0.000 0.536 52 K N -0.336 120.065 120.400 0.000 0.000 2.156 52 K HA 0.843 5.162 4.320 -0.002 0.000 0.271 52 K C -0.072 176.464 176.600 -0.108 0.000 0.995 52 K CA -0.112 56.160 56.287 -0.025 0.000 0.890 52 K CB 1.428 33.901 32.500 -0.044 0.000 1.073 52 K HN 1.643 nan 8.250 nan 0.000 0.454 53 L N 4.294 125.403 121.223 -0.191 0.000 2.455 53 L HA 0.268 4.607 4.340 -0.002 0.000 0.272 53 L C -1.271 175.368 176.870 -0.386 0.000 1.174 53 L CA -1.227 53.335 54.840 -0.464 0.000 0.869 53 L CB 1.345 42.904 42.059 -0.832 0.000 1.130 53 L HN 0.629 nan 8.230 nan 0.000 0.474 54 P HA -0.049 nan 4.420 nan 0.000 0.218 54 P C 0.316 177.342 177.300 -0.456 0.000 1.152 54 P CA 0.919 63.799 63.100 -0.367 0.000 0.826 54 P CB -0.133 31.362 31.700 -0.342 0.000 0.790 55 V N -4.855 114.643 119.914 -0.694 0.000 3.488 55 V HA 0.671 4.791 4.120 -0.002 0.000 0.291 55 V C -2.758 172.915 176.094 -0.701 0.000 1.163 55 V CA -2.669 59.218 62.300 -0.688 0.000 0.971 55 V CB 0.248 31.754 31.823 -0.528 0.000 1.245 55 V HN -0.248 nan 8.190 nan 0.000 0.456 56 P HA 0.378 nan 4.420 nan 0.000 0.300 56 P C -0.426 176.791 177.300 -0.139 0.000 1.326 56 P CA -0.297 62.623 63.100 -0.300 0.000 0.844 56 P CB 1.162 32.733 31.700 -0.214 0.000 0.992 57 W N 4.419 125.724 121.300 0.008 0.000 2.290 57 W HA -0.203 4.456 4.660 -0.002 0.000 0.323 57 W C -0.599 175.952 176.519 0.054 0.000 1.260 57 W CA 1.907 59.282 57.345 0.048 0.000 1.266 57 W CB -2.562 27.009 29.460 0.185 0.000 1.149 57 W HN 0.507 nan 8.180 nan 0.000 0.482 58 P HA -0.251 nan 4.420 nan 0.000 0.217 58 P C 1.547 179.070 177.300 0.371 0.000 1.151 58 P CA 3.191 66.509 63.100 0.364 0.000 0.849 58 P CB -0.778 31.132 31.700 0.350 0.000 0.787 59 T N -3.895 110.752 114.554 0.153 0.000 3.051 59 T HA -0.031 4.318 4.350 -0.002 0.000 0.269 59 T C 1.572 176.520 174.700 0.413 0.000 1.127 59 T CA 0.780 63.038 62.100 0.264 0.000 1.107 59 T CB -0.988 67.962 68.868 0.136 0.000 0.898 59 T HN 0.084 nan 8.240 nan 0.000 0.517 60 L N 0.227 121.607 121.223 0.261 0.000 2.513 60 L HA 0.186 4.525 4.340 -0.002 0.000 0.222 60 L C 2.593 179.545 176.870 0.136 0.000 1.096 60 L CA -0.076 54.874 54.840 0.184 0.000 0.857 60 L CB -0.300 41.799 42.059 0.066 0.000 1.026 60 L HN 0.107 nan 8.230 nan 0.000 0.469 61 V N 0.774 120.770 119.914 0.137 0.000 2.250 61 V HA -0.393 3.726 4.120 -0.002 0.000 0.253 61 V C 2.753 178.879 176.094 0.055 0.000 1.065 61 V CA 2.871 65.160 62.300 -0.019 0.000 1.039 61 V CB -1.269 30.360 31.823 -0.323 0.000 0.647 61 V HN 0.678 nan 8.190 nan 0.000 0.446 62 T N -3.418 111.275 114.554 0.232 0.000 2.915 62 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 62 T C 1.709 176.547 174.700 0.231 0.000 1.071 62 T CA 1.795 64.044 62.100 0.247 0.000 1.132 62 T CB -0.533 68.584 68.868 0.414 0.000 0.878 62 T HN 0.498 nan 8.240 nan 0.000 0.479 63 T N 2.002 116.691 114.554 0.226 0.000 2.809 63 T HA 0.260 4.609 4.350 -0.002 0.000 0.260 63 T C 1.054 175.826 174.700 0.119 0.000 1.039 63 T CA 0.319 62.528 62.100 0.182 0.000 1.141 63 T CB -0.409 68.561 68.868 0.169 0.000 0.869 63 T HN 0.297 nan 8.240 nan 0.000 0.437 69 Q N 0.545 120.235 119.800 -0.184 0.000 2.439 69 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 69 Q C 2.089 177.794 176.000 -0.493 0.000 0.978 69 Q CA 2.077 57.557 55.803 -0.539 0.000 0.897 69 Q CB -0.171 27.799 28.738 -1.281 0.000 0.956 69 Q HN 1.133 nan 8.270 nan 0.000 0.483 70 C N -1.637 117.474 119.300 -0.315 0.000 2.449 70 C HA 0.010 4.469 4.460 -0.002 0.000 0.283 70 C C 1.570 176.153 174.990 -0.678 0.000 1.453 70 C CA -0.335 58.438 59.018 -0.408 0.000 1.779 70 C CB -1.313 26.165 27.740 -0.437 0.000 1.779 70 C HN 0.253 nan 8.230 nan 0.000 0.546 71 F N 1.860 121.714 119.950 -0.160 0.000 2.765 71 F HA 0.222 4.748 4.527 -0.001 0.000 0.302 71 F C 1.605 177.390 175.800 -0.024 0.000 1.111 71 F CA -0.076 57.884 58.000 -0.067 0.000 1.359 71 F CB -0.558 38.450 39.000 0.015 0.000 1.097 71 F HN 0.020 nan 8.300 nan 0.000 0.577 72 S N 1.052 116.814 115.700 0.104 0.000 2.560 72 S HA 0.085 4.554 4.470 -0.002 0.000 0.284 72 S C 0.496 175.187 174.600 0.152 0.000 1.327 72 S CA -0.503 57.761 58.200 0.105 0.000 1.055 72 S CB 0.412 63.674 63.200 0.105 0.000 0.868 72 S HN 0.289 nan 8.310 nan 0.000 0.506 73 R N 2.264 122.808 120.500 0.074 0.000 2.265 73 R HA 0.217 4.556 4.340 -0.002 0.000 0.314 73 R C -1.623 174.668 176.300 -0.015 0.000 1.053 73 R CA -0.199 55.944 56.100 0.071 0.000 0.931 73 R CB 0.253 30.582 30.300 0.049 0.000 1.024 73 R HN 0.557 nan 8.270 nan 0.000 0.457 74 Y N 6.031 126.309 120.300 -0.037 0.000 2.331 74 Y HA 0.337 4.886 4.550 -0.002 0.000 0.338 74 Y C -1.743 174.110 175.900 -0.078 0.000 0.976 74 Y CA -2.498 55.558 58.100 -0.072 0.000 1.137 74 Y CB 1.542 39.953 38.460 -0.083 0.000 1.172 74 Y HN 0.623 nan 8.280 nan 0.000 0.478 75 P HA -0.036 nan 4.420 nan 0.000 0.271 75 P C 0.743 178.052 177.300 0.015 0.000 1.216 75 P CA 0.025 63.128 63.100 0.006 0.000 0.776 75 P CB 1.067 32.782 31.700 0.026 0.000 0.881 76 D N 2.709 123.150 120.400 0.068 0.000 2.268 76 D HA -0.296 4.343 4.640 -0.002 0.000 0.189 76 D C 1.379 177.715 176.300 0.060 0.000 1.010 76 D CA 1.922 55.960 54.000 0.064 0.000 0.862 76 D CB -0.320 40.523 40.800 0.072 0.000 0.943 76 D HN 0.648 nan 8.370 nan 0.000 0.451 77 H N 0.645 119.723 119.070 0.013 0.000 2.518 77 H HA -0.136 4.419 4.556 -0.002 0.000 0.294 77 H C 1.357 176.711 175.328 0.044 0.000 1.083 77 H CA 1.326 57.385 56.048 0.018 0.000 1.264 77 H CB -0.663 29.106 29.762 0.011 0.000 1.370 77 H HN 0.384 nan 8.280 nan 0.000 0.560 78 M N -0.155 119.249 119.600 -0.326 0.000 2.596 78 M HA 0.312 4.791 4.480 -0.002 0.000 0.364 78 M C 0.823 177.134 176.300 0.017 0.000 1.158 78 M CA -0.291 54.934 55.300 -0.126 0.000 0.940 78 M CB 0.818 33.295 32.600 -0.204 0.000 1.388 78 M HN -0.128 nan 8.290 nan 0.000 0.522 79 K N 0.959 121.327 120.400 -0.053 0.000 2.283 79 K HA -0.102 4.218 4.320 -0.002 0.000 0.202 79 K C 2.004 178.461 176.600 -0.238 0.000 1.048 79 K CA 1.547 57.765 56.287 -0.114 0.000 0.948 79 K CB -0.071 32.383 32.500 -0.077 0.000 0.742 79 K HN 0.559 nan 8.250 nan 0.000 0.458 80 Q N -0.138 119.487 119.800 -0.293 0.000 2.439 80 Q HA -0.103 4.236 4.340 -0.002 0.000 0.211 80 Q C 1.114 176.768 176.000 -0.577 0.000 0.978 80 Q CA 1.089 56.629 55.803 -0.438 0.000 0.897 80 Q CB -0.862 27.574 28.738 -0.505 0.000 0.956 80 Q HN 0.611 nan 8.270 nan 0.000 0.483 81 H N -0.636 118.316 119.070 -0.195 0.000 2.542 81 H HA 0.281 4.837 4.556 -0.002 0.000 0.283 81 H C -0.212 174.930 175.328 -0.312 0.000 1.059 81 H CA -0.187 55.753 56.048 -0.180 0.000 1.162 81 H CB 0.318 29.952 29.762 -0.213 0.000 1.539 81 H HN 0.342 nan 8.280 nan 0.000 0.543 82 D N 1.286 121.394 120.400 -0.486 0.000 2.498 82 D HA -0.077 4.562 4.640 -0.002 0.000 0.229 82 D C 1.011 177.073 176.300 -0.396 0.000 1.188 82 D CA -0.260 53.295 54.000 -0.742 0.000 1.028 82 D CB -0.437 39.845 40.800 -0.864 0.000 1.087 82 D HN 0.185 nan 8.370 nan 0.000 0.510 83 F N 3.258 122.924 119.950 -0.473 0.000 2.146 83 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 83 F C 1.307 176.787 175.800 -0.533 0.000 1.096 83 F CA 1.310 58.996 58.000 -0.524 0.000 1.275 83 F CB -0.208 38.417 39.000 -0.625 0.000 1.008 83 F HN 0.181 nan 8.300 nan 0.000 0.480 84 F N 1.142 120.930 119.950 -0.270 0.000 2.095 84 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 84 F C 2.350 177.988 175.800 -0.270 0.000 1.104 84 F CA 1.716 59.522 58.000 -0.323 0.000 1.232 84 F CB -1.126 37.811 39.000 -0.104 0.000 0.987 84 F HN -0.127 nan 8.300 nan 0.000 0.475 85 K N 0.166 120.475 120.400 -0.151 0.000 2.217 85 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 85 K C 2.212 178.777 176.600 -0.059 0.000 1.051 85 K CA 1.277 57.481 56.287 -0.139 0.000 0.952 85 K CB -0.351 31.993 32.500 -0.260 0.000 0.736 85 K HN 0.343 nan 8.250 nan 0.000 0.453 86 S N 0.594 116.163 115.700 -0.218 0.000 2.481 86 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 86 S C 1.972 176.458 174.600 -0.190 0.000 0.996 86 S CA 0.693 58.775 58.200 -0.197 0.000 0.942 86 S CB 0.062 63.121 63.200 -0.235 0.000 0.768 86 S HN 0.236 nan 8.310 nan 0.000 0.520 87 A N 1.021 123.685 122.820 -0.260 0.000 2.238 87 A HA 0.429 4.748 4.320 -0.002 0.000 0.208 87 A C 0.919 178.536 177.584 0.054 0.000 1.177 87 A CA 0.038 51.997 52.037 -0.130 0.000 0.804 87 A CB -0.299 18.622 19.000 -0.131 0.000 0.823 87 A HN 0.484 nan 8.150 nan 0.000 0.482 88 M N -0.277 119.391 119.600 0.113 0.000 2.291 88 M HA 0.264 4.743 4.480 -0.002 0.000 0.324 88 M C -1.781 174.586 176.300 0.111 0.000 1.148 88 M CA -2.544 52.881 55.300 0.209 0.000 1.104 88 M CB 0.164 33.025 32.600 0.434 0.000 1.483 88 M HN -0.092 nan 8.290 nan 0.000 0.467 89 P HA 0.027 nan 4.420 nan 0.000 0.240 89 P C 0.612 178.016 177.300 0.174 0.000 1.190 89 P CA 0.823 64.035 63.100 0.188 0.000 0.781 89 P CB 0.244 31.945 31.700 0.001 0.000 0.931 90 E N 0.495 120.751 120.200 0.094 0.000 2.108 90 E HA 0.008 4.357 4.350 -0.002 0.000 0.203 90 E C 1.423 178.061 176.600 0.063 0.000 1.022 90 E CA 1.894 58.336 56.400 0.070 0.000 0.823 90 E CB -0.829 28.905 29.700 0.056 0.000 0.744 90 E HN 0.358 nan 8.360 nan 0.000 0.456 91 G N -1.341 107.500 108.800 0.069 0.000 2.447 91 G HA2 0.043 4.002 3.960 -0.002 0.000 0.220 91 G HA3 0.043 4.002 3.960 -0.002 0.000 0.220 91 G C -1.283 173.677 174.900 0.100 0.000 1.261 91 G CA -0.555 44.535 45.100 -0.018 0.000 1.000 91 G HN 0.407 nan 8.290 nan 0.000 0.515 92 Y N -3.794 116.575 120.300 0.115 0.000 2.677 92 Y HA 0.707 5.256 4.550 -0.001 0.000 0.334 92 Y C -0.639 175.359 175.900 0.163 0.000 1.196 92 Y CA -1.447 56.755 58.100 0.171 0.000 1.059 92 Y CB 0.937 39.571 38.460 0.291 0.000 1.315 92 Y HN 0.874 nan 8.280 nan 0.000 0.455 93 V N 2.793 122.949 119.914 0.404 0.000 2.398 93 V HA 0.426 4.545 4.120 -0.002 0.000 0.286 93 V C -0.607 175.709 176.094 0.371 0.000 1.026 93 V CA -0.464 62.006 62.300 0.284 0.000 0.868 93 V CB 1.345 33.275 31.823 0.179 0.000 0.982 93 V HN 0.813 nan 8.190 nan 0.000 0.443 94 Q N 4.053 124.058 119.800 0.342 0.000 2.322 94 Q HA 0.562 4.901 4.340 -0.002 0.000 0.265 94 Q C -0.834 175.294 176.000 0.214 0.000 0.985 94 Q CA -0.511 55.488 55.803 0.326 0.000 0.849 94 Q CB 1.786 30.780 28.738 0.425 0.000 1.274 94 Q HN 0.783 nan 8.270 nan 0.000 0.449 95 E N 2.739 123.046 120.200 0.178 0.000 2.227 95 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 95 E C -1.128 175.555 176.600 0.138 0.000 0.907 95 E CA -0.778 55.704 56.400 0.136 0.000 0.786 95 E CB 2.035 31.799 29.700 0.108 0.000 1.191 95 E HN 0.451 nan 8.360 nan 0.000 0.411 96 R N 0.431 120.998 120.500 0.113 0.000 2.680 96 R HA 0.454 4.793 4.340 -0.002 0.000 0.269 96 R C -1.490 174.835 176.300 0.042 0.000 1.026 96 R CA -0.650 55.511 56.100 0.103 0.000 0.889 96 R CB 2.454 32.830 30.300 0.128 0.000 1.241 96 R HN 0.416 nan 8.270 nan 0.000 0.463 97 T N 2.661 117.224 114.554 0.014 0.000 2.840 97 T HA 0.525 4.874 4.350 -0.002 0.000 0.287 97 T C -0.599 173.958 174.700 -0.238 0.000 0.991 97 T CA -0.426 61.576 62.100 -0.163 0.000 0.964 97 T CB 0.781 69.491 68.868 -0.264 0.000 0.954 97 T HN 0.284 nan 8.240 nan 0.000 0.438 98 I N 3.813 124.140 120.570 -0.404 0.000 2.411 98 I HA 0.409 4.579 4.170 -0.002 0.000 0.284 98 I C -0.986 174.772 176.117 -0.599 0.000 1.012 98 I CA -0.708 60.276 61.300 -0.526 0.000 1.119 98 I CB 1.097 38.733 38.000 -0.606 0.000 1.261 98 I HN 0.539 nan 8.210 nan 0.000 0.448 99 F N 6.049 125.803 119.950 -0.328 0.000 2.391 99 F HA 0.389 4.916 4.527 -0.001 0.000 0.359 99 F C -0.116 175.472 175.800 -0.354 0.000 1.122 99 F CA -0.387 57.473 58.000 -0.234 0.000 1.120 99 F CB 0.614 39.531 39.000 -0.140 0.000 1.142 99 F HN 0.233 nan 8.300 nan 0.000 0.483 100 F N 3.364 123.299 119.950 -0.024 0.000 2.335 100 F HA 0.240 4.766 4.527 -0.002 0.000 0.365 100 F C 0.700 176.491 175.800 -0.015 0.000 1.122 100 F CA -0.974 57.009 58.000 -0.028 0.000 1.151 100 F CB 0.643 39.601 39.000 -0.070 0.000 1.282 100 F HN 0.362 nan 8.300 nan 0.000 0.513 101 K N 4.068 124.543 120.400 0.125 0.000 2.510 101 K HA -0.181 4.138 4.320 -0.002 0.000 0.272 101 K C 0.201 176.844 176.600 0.071 0.000 1.025 101 K CA 0.750 57.084 56.287 0.078 0.000 1.134 101 K CB 0.086 32.617 32.500 0.052 0.000 0.827 101 K HN 0.677 nan 8.250 nan 0.000 0.485 102 D N 2.097 122.515 120.400 0.031 0.000 2.751 102 D HA -0.227 4.412 4.640 -0.002 0.000 0.233 102 D C -0.377 175.919 176.300 -0.007 0.000 1.149 102 D CA 1.394 55.400 54.000 0.009 0.000 0.682 102 D CB -0.475 40.333 40.800 0.013 0.000 1.068 102 D HN 0.672 nan 8.370 nan 0.000 0.429 103 D N -2.136 118.241 120.400 -0.038 0.000 3.103 103 D HA 0.530 5.169 4.640 -0.002 0.000 0.337 103 D C 0.495 176.563 176.300 -0.388 0.000 1.356 103 D CA 0.165 54.073 54.000 -0.154 0.000 0.951 103 D CB 0.699 41.456 40.800 -0.072 0.000 1.438 103 D HN 0.031 nan 8.370 nan 0.000 0.562 104 G N -0.742 107.420 108.800 -1.063 0.000 2.543 104 G HA2 0.524 4.483 3.960 -0.002 0.000 0.290 104 G HA3 0.524 4.483 3.960 -0.002 0.000 0.290 104 G C -0.465 173.886 174.900 -0.916 0.000 1.310 104 G CA -0.284 43.906 45.100 -1.517 0.000 1.025 104 G HN 0.641 nan 8.290 nan 0.000 0.502 105 N N -2.835 115.596 118.700 -0.449 0.000 2.357 105 N HA 0.499 5.238 4.740 -0.002 0.000 0.284 105 N C -1.770 173.958 175.510 0.362 0.000 1.236 105 N CA -0.851 52.198 53.050 -0.002 0.000 0.774 105 N CB 1.475 39.730 38.487 -0.386 0.000 1.534 105 N HN 0.329 nan 8.380 nan 0.000 0.478 106 Y N -0.339 120.094 120.300 0.222 0.000 2.387 106 Y HA 0.634 5.184 4.550 -0.001 0.000 0.330 106 Y C -0.272 175.610 175.900 -0.030 0.000 1.133 106 Y CA -0.902 57.291 58.100 0.155 0.000 1.152 106 Y CB 1.531 40.120 38.460 0.216 0.000 1.215 106 Y HN 0.483 nan 8.280 nan 0.000 0.466 107 K N 1.168 121.656 120.400 0.147 0.000 2.426 107 K HA 0.575 4.894 4.320 -0.002 0.000 0.254 107 K C -0.857 175.770 176.600 0.045 0.000 0.936 107 K CA -0.620 55.693 56.287 0.044 0.000 0.801 107 K CB 1.497 34.003 32.500 0.011 0.000 1.139 107 K HN 0.716 nan 8.250 nan 0.000 0.424 108 T N -0.088 114.497 114.554 0.052 0.000 2.893 108 T HA 0.634 4.983 4.350 -0.002 0.000 0.293 108 T C -0.798 173.939 174.700 0.062 0.000 1.027 108 T CA -0.996 61.135 62.100 0.051 0.000 0.988 108 T CB 1.739 70.656 68.868 0.082 0.000 1.043 108 T HN 0.394 nan 8.240 nan 0.000 0.461 109 R N 1.352 121.881 120.500 0.049 0.000 2.561 109 R HA 0.759 5.098 4.340 -0.002 0.000 0.297 109 R C -1.511 174.827 176.300 0.064 0.000 0.969 109 R CA -0.605 55.531 56.100 0.061 0.000 0.879 109 R CB 1.710 32.036 30.300 0.043 0.000 1.178 109 R HN 1.046 nan 8.270 nan 0.000 0.445 110 A N 3.420 126.295 122.820 0.091 0.000 2.587 110 A HA 0.564 4.883 4.320 -0.002 0.000 0.293 110 A C -1.529 176.106 177.584 0.084 0.000 1.087 110 A CA -0.757 51.330 52.037 0.083 0.000 0.692 110 A CB 1.964 21.024 19.000 0.100 0.000 1.291 110 A HN 0.733 nan 8.150 nan 0.000 0.407 111 E N 0.084 120.306 120.200 0.037 0.000 2.256 111 E HA 0.494 4.843 4.350 -0.002 0.000 0.268 111 E C -1.432 175.115 176.600 -0.088 0.000 0.877 111 E CA -0.794 55.602 56.400 -0.007 0.000 0.757 111 E CB 2.521 32.223 29.700 0.003 0.000 1.183 111 E HN 0.816 nan 8.360 nan 0.000 0.418 112 V N 1.826 121.586 119.914 -0.256 0.000 2.444 112 V HA 0.783 4.903 4.120 -0.002 0.000 0.294 112 V C -1.095 174.774 176.094 -0.374 0.000 1.022 112 V CA -0.273 61.814 62.300 -0.355 0.000 0.850 112 V CB 0.971 32.561 31.823 -0.389 0.000 0.992 112 V HN 0.791 nan 8.190 nan 0.000 0.426 113 K N 4.193 124.451 120.400 -0.237 0.000 2.615 113 K HA 0.582 4.902 4.320 -0.002 0.000 0.291 113 K C -1.707 174.797 176.600 -0.159 0.000 1.017 113 K CA -0.866 55.331 56.287 -0.150 0.000 0.882 113 K CB 1.297 33.767 32.500 -0.051 0.000 1.522 113 K HN 0.392 nan 8.250 nan 0.000 0.412 114 F N 1.666 121.590 119.950 -0.043 0.000 2.420 114 F HA 0.238 4.764 4.527 -0.002 0.000 0.352 114 F C 0.239 176.022 175.800 -0.028 0.000 1.108 114 F CA 0.003 57.979 58.000 -0.040 0.000 1.162 114 F CB 1.232 40.191 39.000 -0.067 0.000 1.118 114 F HN 0.340 nan 8.300 nan 0.000 0.510 115 E N 3.550 123.852 120.200 0.169 0.000 2.103 115 E HA 0.365 4.715 4.350 -0.002 0.000 0.254 115 E C 0.799 177.469 176.600 0.117 0.000 0.940 115 E CA 0.096 56.560 56.400 0.106 0.000 0.771 115 E CB 0.876 30.608 29.700 0.053 0.000 1.153 115 E HN 0.879 nan 8.360 nan 0.000 0.428 116 G N 4.818 113.679 108.800 0.103 0.000 2.536 116 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.277 116 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.277 116 G C 0.378 175.334 174.900 0.094 0.000 1.155 116 G CA 0.434 45.569 45.100 0.058 0.000 0.960 116 G HN 0.558 nan 8.290 nan 0.000 0.544 117 D N 0.121 120.579 120.400 0.096 0.000 2.368 117 D HA 0.375 5.015 4.640 -0.002 0.000 0.218 117 D C 0.827 177.300 176.300 0.288 0.000 1.112 117 D CA 0.852 54.938 54.000 0.143 0.000 0.834 117 D CB 0.206 41.017 40.800 0.018 0.000 0.953 117 D HN 0.485 nan 8.370 nan 0.000 0.505 118 T N 1.456 116.150 114.554 0.234 0.000 2.799 118 T HA 0.241 4.590 4.350 -0.002 0.000 0.286 118 T C -0.289 174.435 174.700 0.040 0.000 0.973 118 T CA -0.782 61.401 62.100 0.138 0.000 1.035 118 T CB 1.419 70.327 68.868 0.068 0.000 0.932 118 T HN 0.095 nan 8.240 nan 0.000 0.469 119 L N 5.677 126.829 121.223 -0.119 0.000 2.278 119 L HA 0.458 4.797 4.340 -0.002 0.000 0.287 119 L C -0.824 175.956 176.870 -0.150 0.000 1.072 119 L CA -0.132 54.450 54.840 -0.429 0.000 0.819 119 L CB 0.402 42.206 42.059 -0.426 0.000 1.176 119 L HN 0.385 nan 8.230 nan 0.000 0.435 120 V N 5.453 125.273 119.914 -0.158 0.000 2.459 120 V HA 0.347 4.466 4.120 -0.002 0.000 0.295 120 V C 0.025 176.087 176.094 -0.053 0.000 1.029 120 V CA -0.829 61.435 62.300 -0.060 0.000 0.874 120 V CB 1.841 33.645 31.823 -0.032 0.000 0.985 120 V HN 0.737 nan 8.190 nan 0.000 0.438 121 N N 2.984 121.687 118.700 0.006 0.000 2.621 121 N HA 0.244 4.983 4.740 -0.002 0.000 0.237 121 N C -0.638 174.896 175.510 0.040 0.000 0.997 121 N CA -0.289 52.776 53.050 0.025 0.000 0.918 121 N CB 1.012 39.549 38.487 0.083 0.000 1.122 121 N HN 0.426 nan 8.380 nan 0.000 0.510 122 R N 3.299 123.810 120.500 0.018 0.000 2.229 122 R HA 0.627 4.966 4.340 -0.002 0.000 0.328 122 R C -0.395 175.921 176.300 0.027 0.000 1.009 122 R CA -0.258 55.856 56.100 0.023 0.000 0.864 122 R CB -0.305 30.002 30.300 0.011 0.000 1.085 122 R HN 0.580 nan 8.270 nan 0.000 0.453 123 I N 0.535 121.120 120.570 0.025 0.000 2.730 123 I HA 0.354 4.523 4.170 -0.002 0.000 0.298 123 I C -0.217 175.889 176.117 -0.019 0.000 1.089 123 I CA -0.768 60.543 61.300 0.018 0.000 1.041 123 I CB 2.710 40.730 38.000 0.032 0.000 1.235 123 I HN 0.436 nan 8.210 nan 0.000 0.423 124 E N 5.492 125.679 120.200 -0.022 0.000 2.171 124 E HA 0.670 5.019 4.350 -0.002 0.000 0.271 124 E C -1.568 174.990 176.600 -0.069 0.000 0.916 124 E CA -0.620 55.746 56.400 -0.057 0.000 0.774 124 E CB 2.089 31.765 29.700 -0.039 0.000 1.128 124 E HN 0.544 nan 8.360 nan 0.000 0.403 125 L N 3.459 124.600 121.223 -0.136 0.000 2.386 125 L HA 0.690 5.029 4.340 -0.002 0.000 0.271 125 L C -0.719 176.055 176.870 -0.159 0.000 0.993 125 L CA -0.543 54.207 54.840 -0.150 0.000 0.819 125 L CB 1.686 43.606 42.059 -0.232 0.000 1.294 125 L HN 0.490 nan 8.230 nan 0.000 0.414 126 K N 3.144 123.493 120.400 -0.085 0.000 2.545 126 K HA 0.574 4.893 4.320 -0.002 0.000 0.252 126 K C -0.779 175.857 176.600 0.061 0.000 0.948 126 K CA -0.563 55.700 56.287 -0.040 0.000 0.827 126 K CB 1.874 34.363 32.500 -0.018 0.000 1.128 126 K HN 0.793 nan 8.250 nan 0.000 0.429 127 G N 4.576 113.426 108.800 0.082 0.000 2.372 127 G HA2 0.637 4.596 3.960 -0.002 0.000 0.323 127 G HA3 0.637 4.596 3.960 -0.002 0.000 0.323 127 G C -0.533 174.579 174.900 0.354 0.000 1.152 127 G CA -0.646 44.654 45.100 0.333 0.000 0.906 127 G HN 0.659 nan 8.290 nan 0.000 0.460 128 I N -0.943 119.901 120.570 0.457 0.000 2.994 128 I HA 0.653 4.822 4.170 -0.002 0.000 0.306 128 I C -0.713 175.461 176.117 0.094 0.000 1.195 128 I CA -0.994 60.455 61.300 0.248 0.000 1.001 128 I CB 2.765 40.825 38.000 0.100 0.000 1.244 128 I HN 0.461 nan 8.210 nan 0.000 0.437 129 D N 1.496 121.921 120.400 0.042 0.000 3.068 129 D HA -0.201 4.438 4.640 -0.002 0.000 0.218 129 D C -0.661 175.520 176.300 -0.199 0.000 1.145 129 D CA 1.095 55.042 54.000 -0.088 0.000 0.896 129 D CB -1.650 39.072 40.800 -0.131 0.000 1.105 129 D HN 0.477 nan 8.370 nan 0.000 0.423 130 F N 1.247 121.193 119.950 -0.006 0.000 2.467 130 F HA 0.180 4.706 4.527 -0.001 0.000 0.362 130 F C 1.561 177.353 175.800 -0.014 0.000 1.090 130 F CA -0.116 57.869 58.000 -0.025 0.000 1.202 130 F CB 0.616 39.592 39.000 -0.041 0.000 1.113 130 F HN -0.374 nan 8.300 nan 0.000 0.541 131 K N 2.687 123.147 120.400 0.100 0.000 2.383 131 K HA 0.188 4.507 4.320 -0.002 0.000 0.286 131 K C 1.231 177.892 176.600 0.101 0.000 1.051 131 K CA 0.426 56.755 56.287 0.070 0.000 0.974 131 K CB 0.662 33.182 32.500 0.033 0.000 0.968 131 K HN 0.821 nan 8.250 nan 0.000 0.475 132 E N 2.225 122.477 120.200 0.087 0.000 2.219 132 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 132 E C 0.900 177.540 176.600 0.067 0.000 0.998 132 E CA 1.900 58.351 56.400 0.086 0.000 0.818 132 E CB -0.633 29.114 29.700 0.078 0.000 0.741 132 E HN 0.772 nan 8.360 nan 0.000 0.477 133 D N -2.722 117.710 120.400 0.054 0.000 2.891 133 D HA 0.521 5.160 4.640 -0.002 0.000 0.312 133 D C 0.621 176.947 176.300 0.042 0.000 1.354 133 D CA 0.186 54.212 54.000 0.044 0.000 0.838 133 D CB 0.313 41.133 40.800 0.033 0.000 1.117 133 D HN 0.567 nan 8.370 nan 0.000 0.473 134 G N -0.177 108.652 108.800 0.049 0.000 2.828 134 G HA2 0.263 4.222 3.960 -0.002 0.000 0.244 134 G HA3 0.263 4.222 3.960 -0.002 0.000 0.244 134 G C 0.809 175.731 174.900 0.037 0.000 1.365 134 G CA -0.561 44.565 45.100 0.043 0.000 1.041 134 G HN 0.159 nan 8.290 nan 0.000 0.560 135 N N -0.652 118.067 118.700 0.032 0.000 2.058 135 N HA -0.104 4.635 4.740 -0.002 0.000 0.191 135 N C 2.219 177.704 175.510 -0.043 0.000 1.037 135 N CA 1.075 54.135 53.050 0.017 0.000 0.848 135 N CB -0.263 38.246 38.487 0.037 0.000 1.021 135 N HN 0.338 nan 8.380 nan 0.000 0.422 136 I N 1.334 121.851 120.570 -0.090 0.000 2.110 136 I HA -0.148 4.021 4.170 -0.002 0.000 0.236 136 I C 2.343 178.296 176.117 -0.272 0.000 1.068 136 I CA 0.820 61.974 61.300 -0.243 0.000 1.333 136 I CB -0.526 37.262 38.000 -0.353 0.000 1.054 136 I HN 0.044 nan 8.210 nan 0.000 0.402 137 L N -0.093 121.056 121.223 -0.123 0.000 2.201 137 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 137 L C 1.570 178.479 176.870 0.065 0.000 1.105 137 L CA 1.142 55.942 54.840 -0.067 0.000 0.775 137 L CB -0.753 41.328 42.059 0.037 0.000 0.913 137 L HN 0.406 nan 8.230 nan 0.000 0.440 138 G N -1.807 107.041 108.800 0.080 0.000 4.294 138 G HA2 0.121 4.080 3.960 -0.002 0.000 0.301 138 G HA3 0.121 4.080 3.960 -0.002 0.000 0.301 138 G C -0.099 174.907 174.900 0.177 0.000 1.321 138 G CA -0.458 44.727 45.100 0.141 0.000 1.190 138 G HN 0.488 nan 8.290 nan 0.000 0.600 139 H N 0.161 119.200 119.070 -0.052 0.000 1.661 139 H HA -0.178 4.377 4.556 -0.002 0.000 0.319 139 H C 0.633 175.955 175.328 -0.010 0.000 0.783 139 H CA 0.681 56.703 56.048 -0.043 0.000 1.065 139 H CB -0.107 29.625 29.762 -0.052 0.000 1.497 139 H HN 0.399 nan 8.280 nan 0.000 0.257 140 K N 1.559 122.009 120.400 0.083 0.000 2.374 140 K HA 0.278 4.597 4.320 -0.002 0.000 0.202 140 K C 0.507 177.151 176.600 0.074 0.000 1.040 140 K CA -0.072 56.258 56.287 0.072 0.000 1.085 140 K CB 0.964 33.498 32.500 0.056 0.000 0.873 140 K HN 0.312 nan 8.250 nan 0.000 0.539 141 L N 2.017 123.281 121.223 0.069 0.000 2.350 141 L HA 0.235 4.574 4.340 -0.002 0.000 0.275 141 L C 0.189 177.140 176.870 0.134 0.000 1.099 141 L CA -0.422 54.470 54.840 0.087 0.000 0.808 141 L CB 1.093 43.172 42.059 0.033 0.000 1.149 141 L HN 0.166 nan 8.230 nan 0.000 0.442 142 E N 1.151 121.442 120.200 0.151 0.000 2.343 142 E HA 0.040 4.390 4.350 -0.002 0.000 0.269 142 E C -1.027 175.722 176.600 0.248 0.000 1.047 142 E CA -0.487 56.021 56.400 0.180 0.000 0.874 142 E CB 0.864 30.651 29.700 0.145 0.000 1.033 142 E HN 0.335 nan 8.360 nan 0.000 0.409 143 Y N 4.131 124.505 120.300 0.124 0.000 2.623 143 Y HA 0.057 4.606 4.550 -0.002 0.000 0.341 143 Y C -0.762 175.227 175.900 0.147 0.000 1.292 143 Y CA -0.161 58.022 58.100 0.138 0.000 1.840 143 Y CB -1.022 37.499 38.460 0.101 0.000 1.865 143 Y HN 0.529 nan 8.280 nan 0.000 0.440 144 N N 0.377 119.127 118.700 0.084 0.000 3.522 144 N HA 0.491 5.230 4.740 -0.002 0.000 0.328 144 N C -2.216 173.451 175.510 0.262 0.000 1.623 144 N CA -0.973 52.127 53.050 0.084 0.000 0.812 144 N CB 1.477 40.027 38.487 0.105 0.000 2.008 144 N HN 0.051 nan 8.380 nan 0.000 0.601 145 Y N -1.362 118.958 120.300 0.034 0.000 2.573 145 Y HA 0.524 5.073 4.550 -0.001 0.000 0.328 145 Y C -1.658 174.274 175.900 0.054 0.000 1.170 145 Y CA -0.797 57.349 58.100 0.077 0.000 1.078 145 Y CB 1.490 39.986 38.460 0.060 0.000 1.341 145 Y HN 0.608 nan 8.280 nan 0.000 0.459 146 I N 2.959 123.514 120.570 -0.025 0.000 2.336 146 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 146 I C -0.043 175.953 176.117 -0.201 0.000 0.991 146 I CA -0.723 60.479 61.300 -0.164 0.000 1.227 146 I CB 1.621 39.406 38.000 -0.359 0.000 1.366 146 I HN 0.624 nan 8.210 nan 0.000 0.466 147 S N 5.840 121.448 115.700 -0.152 0.000 2.780 147 S HA 0.028 4.497 4.470 -0.002 0.000 0.339 147 S C -0.138 174.329 174.600 -0.221 0.000 1.183 147 S CA 0.044 58.193 58.200 -0.084 0.000 1.358 147 S CB -0.675 62.495 63.200 -0.050 0.000 1.167 147 S HN 0.548 nan 8.310 nan 0.000 0.556 148 H N 2.505 121.569 119.070 -0.011 0.000 2.585 148 H HA 0.596 5.151 4.556 -0.002 0.000 0.338 148 H C 0.410 175.676 175.328 -0.102 0.000 1.295 148 H CA -0.875 55.136 56.048 -0.062 0.000 1.356 148 H CB 0.851 30.559 29.762 -0.089 0.000 1.736 148 H HN 0.644 nan 8.280 nan 0.000 0.629 149 N N 0.108 118.822 118.700 0.024 0.000 2.272 149 N HA 0.382 5.122 4.740 -0.002 0.000 0.305 149 N C -1.561 173.767 175.510 -0.304 0.000 1.103 149 N CA -0.648 52.280 53.050 -0.204 0.000 0.791 149 N CB 3.272 41.516 38.487 -0.406 0.000 1.356 149 N HN 0.198 nan 8.380 nan 0.000 0.486 150 V N 2.142 121.750 119.914 -0.509 0.000 2.483 150 V HA 0.401 4.520 4.120 -0.002 0.000 0.297 150 V C -1.415 174.402 176.094 -0.461 0.000 1.027 150 V CA -0.561 61.445 62.300 -0.490 0.000 0.855 150 V CB 0.474 31.895 31.823 -0.670 0.000 0.995 150 V HN 0.578 nan 8.190 nan 0.000 0.424 151 Y N 7.345 127.669 120.300 0.041 0.000 2.632 151 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 151 Y C 1.021 176.938 175.900 0.028 0.000 1.237 151 Y CA -0.908 57.228 58.100 0.060 0.000 1.595 151 Y CB 0.064 38.563 38.460 0.064 0.000 1.508 151 Y HN 0.495 nan 8.280 nan 0.000 0.480 152 I N 2.425 122.954 120.570 -0.068 0.000 2.574 152 I HA 0.027 4.196 4.170 -0.002 0.000 0.291 152 I C -0.040 175.988 176.117 -0.148 0.000 1.131 152 I CA 0.556 61.750 61.300 -0.176 0.000 1.352 152 I CB -0.574 37.145 38.000 -0.469 0.000 1.431 152 I HN 0.411 nan 8.210 nan 0.000 0.543 153 T N 5.681 120.215 114.554 -0.033 0.000 2.815 153 T HA 0.540 4.890 4.350 -0.002 0.000 0.289 153 T C 0.524 175.202 174.700 -0.037 0.000 1.000 153 T CA -0.439 61.655 62.100 -0.011 0.000 0.958 153 T CB 1.655 70.542 68.868 0.033 0.000 0.944 153 T HN 0.740 nan 8.240 nan 0.000 0.442 154 A N 2.425 125.223 122.820 -0.037 0.000 2.507 154 A HA 0.396 4.715 4.320 -0.002 0.000 0.235 154 A C 0.326 177.881 177.584 -0.049 0.000 1.070 154 A CA -0.163 51.838 52.037 -0.060 0.000 0.768 154 A CB 0.031 19.018 19.000 -0.021 0.000 1.011 154 A HN 0.842 nan 8.150 nan 0.000 0.502 155 D N 0.370 120.726 120.400 -0.073 0.000 2.468 155 D HA 0.457 5.096 4.640 -0.002 0.000 0.272 155 D C 1.131 177.406 176.300 -0.041 0.000 1.221 155 D CA 0.379 54.351 54.000 -0.046 0.000 0.860 155 D CB 0.234 41.008 40.800 -0.044 0.000 1.190 155 D HN 0.607 nan 8.370 nan 0.000 0.509 156 K N 1.066 121.453 120.400 -0.022 0.000 2.097 156 K HA -0.330 3.989 4.320 -0.002 0.000 0.214 156 K C 2.125 178.723 176.600 -0.004 0.000 1.052 156 K CA 2.954 59.236 56.287 -0.009 0.000 0.932 156 K CB -1.698 30.803 32.500 0.003 0.000 0.716 156 K HN 0.556 nan 8.250 nan 0.000 0.455 157 Q N -0.726 119.073 119.800 -0.002 0.000 2.002 157 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 157 Q C 2.638 178.643 176.000 0.007 0.000 0.988 157 Q CA 3.229 59.035 55.803 0.005 0.000 0.843 157 Q CB -1.496 nan 28.738 nan 0.000 0.908 157 Q HN 1.033 nan 8.270 nan 0.000 0.420 158 K N 0.482 120.882 120.400 0.000 0.000 2.585 158 K HA 0.052 4.371 4.320 -0.002 0.000 0.194 158 K C 1.212 177.819 176.600 0.011 0.000 1.037 158 K CA 1.162 57.453 56.287 0.006 0.000 0.964 158 K CB -1.479 nan 32.500 nan 0.000 0.787 158 K HN 1.174 nan 8.250 nan 0.000 0.488 159 N N -2.802 115.902 118.700 0.007 0.000 2.863 159 N HA -0.177 4.562 4.740 -0.002 0.000 0.245 159 N C 0.881 176.403 175.510 0.020 0.000 1.001 159 N CA 1.957 55.023 53.050 0.027 0.000 0.901 159 N CB -1.599 36.920 38.487 0.053 0.000 1.124 159 N HN 1.195 nan 8.380 nan 0.000 0.582 160 G N -0.928 107.830 108.800 -0.071 0.000 3.359 160 G HA2 0.773 4.732 3.960 -0.002 0.000 0.187 160 G HA3 0.773 4.732 3.960 -0.002 0.000 0.187 160 G C 0.006 174.665 174.900 -0.402 0.000 1.294 160 G CA 0.055 44.990 45.100 -0.276 0.000 0.769 160 G HN 1.281 nan 8.290 nan 0.000 0.733 161 I N -3.273 117.020 120.570 -0.462 0.000 3.334 161 I HA 0.766 4.935 4.170 -0.002 0.000 0.316 161 I C -1.939 174.069 176.117 -0.182 0.000 1.251 161 I CA -1.187 59.907 61.300 -0.342 0.000 0.929 161 I CB 2.570 40.275 38.000 -0.492 0.000 1.317 161 I HN 0.180 nan 8.210 nan 0.000 0.479 162 K N 1.783 122.127 120.400 -0.092 0.000 2.464 162 K HA 0.839 5.158 4.320 -0.002 0.000 0.253 162 K C -1.449 175.177 176.600 0.044 0.000 0.933 162 K CA -0.763 55.525 56.287 0.001 0.000 0.801 162 K CB 2.475 34.992 32.500 0.027 0.000 1.271 162 K HN 0.921 nan 8.250 nan 0.000 0.430 163 A N 1.386 124.268 122.820 0.103 0.000 2.498 163 A HA 0.665 4.984 4.320 -0.002 0.000 0.298 163 A C -1.789 175.875 177.584 0.132 0.000 1.075 163 A CA -0.575 51.565 52.037 0.171 0.000 0.714 163 A CB 1.455 20.621 19.000 0.276 0.000 1.299 163 A HN 0.866 nan 8.150 nan 0.000 0.407 164 H N -0.022 119.088 119.070 0.068 0.000 2.865 164 H HA 0.744 5.299 4.556 -0.001 0.000 0.362 164 H C -1.116 174.269 175.328 0.095 0.000 1.114 164 H CA -0.638 55.292 56.048 -0.197 0.000 1.208 164 H CB 1.226 30.788 29.762 -0.334 0.000 1.727 164 H HN 1.167 nan 8.280 nan 0.000 0.534 165 F N 0.737 120.132 119.950 -0.926 0.000 2.842 165 F HA 0.510 5.036 4.527 -0.002 0.000 0.319 165 F C -2.205 173.274 175.800 -0.535 0.000 1.159 165 F CA -1.241 56.459 58.000 -0.500 0.000 0.902 165 F CB 0.872 39.773 39.000 -0.165 0.000 1.311 165 F HN 0.528 nan 8.300 nan 0.000 0.453 166 K N 1.702 122.065 120.400 -0.061 0.000 2.480 166 K HA 0.832 5.151 4.320 -0.002 0.000 0.258 166 K C -1.878 174.629 176.600 -0.155 0.000 0.990 166 K CA -1.049 55.183 56.287 -0.093 0.000 0.857 166 K CB 2.954 35.397 32.500 -0.095 0.000 1.384 166 K HN 0.529 nan 8.250 nan 0.000 0.446 167 I N 1.648 122.077 120.570 -0.235 0.000 2.582 167 I HA 0.353 4.522 4.170 -0.002 0.000 0.292 167 I C -0.642 175.151 176.117 -0.539 0.000 1.066 167 I CA -0.859 60.064 61.300 -0.629 0.000 1.053 167 I CB 1.856 39.543 38.000 -0.523 0.000 1.241 167 I HN 0.608 nan 8.210 nan 0.000 0.421 168 R N 4.833 124.993 120.500 -0.567 0.000 2.294 168 R HA 0.526 4.866 4.340 -0.002 0.000 0.319 168 R C -0.783 175.311 176.300 -0.344 0.000 0.984 168 R CA -0.710 55.247 56.100 -0.237 0.000 0.861 168 R CB 1.309 31.619 30.300 0.017 0.000 1.104 168 R HN 0.451 nan 8.270 nan 0.000 0.451 169 H N 2.240 121.306 119.070 -0.006 0.000 2.511 169 H HA 0.181 4.736 4.556 -0.002 0.000 0.328 169 H C -0.434 174.918 175.328 0.040 0.000 1.044 169 H CA -0.779 55.275 56.048 0.010 0.000 1.212 169 H CB 1.255 31.062 29.762 0.075 0.000 1.428 169 H HN 0.572 nan 8.280 nan 0.000 0.483 170 N N 4.284 123.076 118.700 0.154 0.000 2.431 170 N HA 0.115 4.854 4.740 -0.002 0.000 0.265 170 N C 0.116 175.698 175.510 0.120 0.000 1.184 170 N CA -0.129 52.988 53.050 0.112 0.000 0.943 170 N CB 1.114 39.652 38.487 0.085 0.000 1.080 170 N HN 0.382 nan 8.380 nan 0.000 0.477 171 I N 1.275 121.904 120.570 0.099 0.000 2.472 171 I HA -0.007 4.162 4.170 -0.002 0.000 0.290 171 I C 1.703 177.864 176.117 0.073 0.000 1.016 171 I CA -0.595 60.757 61.300 0.087 0.000 1.348 171 I CB 1.267 39.314 38.000 0.078 0.000 1.417 171 I HN 0.478 nan 8.210 nan 0.000 0.521 172 E N 2.623 122.865 120.200 0.071 0.000 2.086 172 E HA -0.291 4.058 4.350 -0.002 0.000 0.205 172 E C 1.409 178.039 176.600 0.050 0.000 1.027 172 E CA 1.864 58.301 56.400 0.062 0.000 0.830 172 E CB -0.896 28.839 29.700 0.058 0.000 0.751 172 E HN 0.984 nan 8.360 nan 0.000 0.456 173 D N -0.082 120.346 120.400 0.046 0.000 2.389 173 D HA -0.018 4.621 4.640 -0.002 0.000 0.221 173 D C 1.490 177.812 176.300 0.037 0.000 0.974 173 D CA 1.175 55.198 54.000 0.038 0.000 0.923 173 D CB -0.627 40.195 40.800 0.036 0.000 0.892 173 D HN 0.572 nan 8.370 nan 0.000 0.518 174 G N -0.665 108.160 108.800 0.042 0.000 2.195 174 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.246 174 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.246 174 G C 0.675 175.598 174.900 0.038 0.000 0.984 174 G CA 0.745 45.868 45.100 0.038 0.000 0.633 174 G HN 0.814 nan 8.290 nan 0.000 0.525 175 S N -1.253 114.473 115.700 0.042 0.000 2.298 175 S HA 0.805 5.274 4.470 -0.002 0.000 0.245 175 S C 0.183 174.815 174.600 0.053 0.000 1.230 175 S CA 0.120 58.346 58.200 0.042 0.000 1.009 175 S CB 1.797 65.022 63.200 0.041 0.000 1.019 175 S HN 1.351 nan 8.310 nan 0.000 0.459 176 V N 0.976 120.925 119.914 0.059 0.000 2.882 176 V HA 0.404 4.524 4.120 -0.002 0.000 0.295 176 V C -1.637 174.511 176.094 0.091 0.000 1.273 176 V CA -0.558 61.787 62.300 0.074 0.000 0.949 176 V CB 2.099 33.956 31.823 0.055 0.000 1.071 176 V HN 0.965 nan 8.190 nan 0.000 0.432 177 Q N 4.604 124.487 119.800 0.139 0.000 2.256 177 Q HA 0.560 4.899 4.340 -0.002 0.000 0.254 177 Q C -1.371 174.741 176.000 0.186 0.000 0.916 177 Q CA -0.124 55.785 55.803 0.177 0.000 0.932 177 Q CB 1.568 30.444 28.738 0.229 0.000 1.207 177 Q HN 0.693 nan 8.270 nan 0.000 0.426 178 L N 3.046 124.350 121.223 0.135 0.000 2.307 178 L HA 0.784 5.123 4.340 -0.002 0.000 0.282 178 L C -0.962 175.925 176.870 0.029 0.000 1.051 178 L CA -0.505 54.373 54.840 0.064 0.000 0.804 178 L CB 1.277 43.353 42.059 0.029 0.000 1.197 178 L HN 0.899 nan 8.230 nan 0.000 0.431 179 A N 3.266 126.039 122.820 -0.077 0.000 2.363 179 A HA 0.346 4.665 4.320 -0.002 0.000 0.296 179 A C -0.948 176.556 177.584 -0.134 0.000 1.237 179 A CA -0.631 51.223 52.037 -0.305 0.000 0.773 179 A CB 0.689 19.488 19.000 -0.336 0.000 1.153 179 A HN 0.627 nan 8.150 nan 0.000 0.473 180 D N 2.129 122.455 120.400 -0.123 0.000 2.428 180 D HA 0.361 5.000 4.640 -0.002 0.000 0.221 180 D C -0.373 175.920 176.300 -0.011 0.000 1.123 180 D CA 0.138 54.141 54.000 0.005 0.000 0.869 180 D CB 0.109 41.014 40.800 0.175 0.000 1.032 180 D HN 0.559 nan 8.370 nan 0.000 0.506 181 H N 2.637 121.396 119.070 -0.519 0.000 2.610 181 H HA 0.309 4.864 4.556 -0.002 0.000 0.336 181 H C -0.644 174.225 175.328 -0.766 0.000 1.087 181 H CA 0.082 55.719 56.048 -0.684 0.000 1.405 181 H CB 0.428 29.325 29.762 -1.442 0.000 1.460 181 H HN 0.342 nan 8.280 nan 0.000 0.538 182 Y N 1.248 121.440 120.300 -0.180 0.000 2.327 182 Y HA 0.221 4.770 4.550 -0.002 0.000 0.325 182 Y C -0.199 175.703 175.900 0.003 0.000 0.999 182 Y CA -0.842 57.253 58.100 -0.009 0.000 1.195 182 Y CB 1.478 40.020 38.460 0.137 0.000 1.132 182 Y HN 0.592 nan 8.280 nan 0.000 0.455 183 Q N 1.866 121.732 119.800 0.111 0.000 2.356 183 Q HA 0.605 4.944 4.340 -0.002 0.000 0.270 183 Q C -1.675 174.406 176.000 0.134 0.000 1.058 183 Q CA -0.802 55.089 55.803 0.147 0.000 0.802 183 Q CB 2.581 31.440 28.738 0.201 0.000 1.303 183 Q HN 0.449 nan 8.270 nan 0.000 0.444 184 Q N 2.670 122.545 119.800 0.125 0.000 2.309 184 Q HA 0.533 4.872 4.340 -0.002 0.000 0.264 184 Q C -1.756 174.296 176.000 0.087 0.000 1.008 184 Q CA -0.530 55.323 55.803 0.083 0.000 0.853 184 Q CB 1.983 30.768 28.738 0.079 0.000 1.314 184 Q HN 0.913 nan 8.270 nan 0.000 0.448 185 N N 0.848 119.554 118.700 0.010 0.000 2.480 185 N HA 0.518 5.258 4.740 -0.002 0.000 0.289 185 N C -1.555 173.947 175.510 -0.014 0.000 1.073 185 N CA -0.492 52.568 53.050 0.016 0.000 0.885 185 N CB 2.359 40.754 38.487 -0.152 0.000 1.421 185 N HN 0.705 nan 8.380 nan 0.000 0.503 186 T N -0.995 113.653 114.554 0.157 0.000 2.841 186 T HA 0.626 4.975 4.350 -0.002 0.000 0.283 186 T C -2.953 171.937 174.700 0.318 0.000 1.000 186 T CA -2.303 59.905 62.100 0.180 0.000 0.977 186 T CB 2.069 71.013 68.868 0.126 0.000 0.979 186 T HN 0.075 nan 8.240 nan 0.000 0.446 187 P HA 0.311 nan 4.420 nan 0.000 0.271 187 P C 0.774 178.196 177.300 0.204 0.000 1.216 187 P CA -0.512 62.774 63.100 0.310 0.000 0.771 187 P CB 0.754 32.597 31.700 0.238 0.000 0.864 188 I N 1.005 121.684 120.570 0.182 0.000 2.233 188 I HA -0.077 4.092 4.170 -0.002 0.000 0.243 188 I C 1.717 177.887 176.117 0.087 0.000 1.093 188 I CA 1.290 62.661 61.300 0.118 0.000 1.380 188 I CB -0.681 37.372 38.000 0.089 0.000 1.067 188 I HN 0.458 nan 8.210 nan 0.000 0.413 189 G N 0.879 109.727 108.800 0.079 0.000 2.489 189 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.271 189 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.271 189 G C 0.377 175.313 174.900 0.059 0.000 1.427 189 G CA 0.339 45.473 45.100 0.058 0.000 1.057 189 G HN 0.388 nan 8.290 nan 0.000 0.532 190 D N -1.335 119.092 120.400 0.045 0.000 2.441 190 D HA 0.132 4.771 4.640 -0.002 0.000 0.210 190 D C 1.410 177.733 176.300 0.038 0.000 1.102 190 D CA 0.309 54.335 54.000 0.044 0.000 0.840 190 D CB -0.569 40.251 40.800 0.034 0.000 0.990 190 D HN 0.523 nan 8.370 nan 0.000 0.505 191 G N 1.757 110.576 108.800 0.032 0.000 2.714 191 G HA2 0.236 4.195 3.960 -0.002 0.000 0.278 191 G HA3 0.236 4.195 3.960 -0.002 0.000 0.278 191 G C -2.153 172.760 174.900 0.022 0.000 1.288 191 G CA -0.504 44.609 45.100 0.021 0.000 1.027 191 G HN 0.129 nan 8.290 nan 0.000 0.607 192 P HA 0.452 nan 4.420 nan 0.000 0.282 192 P C -0.373 176.920 177.300 -0.012 0.000 1.249 192 P CA -0.391 62.711 63.100 0.003 0.000 0.806 192 P CB 1.534 33.229 31.700 -0.008 0.000 0.984 193 V N -0.088 119.829 119.914 0.005 0.000 3.114 193 V HA 0.548 4.667 4.120 -0.002 0.000 0.308 193 V C -1.200 174.906 176.094 0.020 0.000 1.168 193 V CA -1.140 61.150 62.300 -0.016 0.000 1.015 193 V CB 1.902 33.750 31.823 0.042 0.000 1.050 193 V HN 0.107 nan 8.190 nan 0.000 0.433 194 L N 3.189 124.406 121.223 -0.011 0.000 2.326 194 L HA 0.555 4.894 4.340 -0.002 0.000 0.278 194 L C -0.034 176.899 176.870 0.105 0.000 1.092 194 L CA -0.275 54.562 54.840 -0.006 0.000 0.810 194 L CB 1.083 43.078 42.059 -0.107 0.000 1.153 194 L HN 0.587 nan 8.230 nan 0.000 0.439 195 L N 5.424 126.693 121.223 0.077 0.000 2.265 195 L HA 0.386 4.726 4.340 -0.002 0.000 0.289 195 L C -2.061 174.923 176.870 0.191 0.000 1.033 195 L CA -1.806 53.094 54.840 0.100 0.000 0.814 195 L CB 1.437 43.534 42.059 0.062 0.000 1.203 195 L HN 0.374 nan 8.230 nan 0.000 0.423 196 P HA 0.041 nan 4.420 nan 0.000 0.265 196 P C -0.265 177.182 177.300 0.245 0.000 1.222 196 P CA -0.043 63.269 63.100 0.353 0.000 0.767 196 P CB 0.611 32.505 31.700 0.323 0.000 0.801 197 D N 2.603 123.095 120.400 0.154 0.000 2.362 197 D HA -0.029 4.610 4.640 -0.002 0.000 0.238 197 D C 0.205 176.530 176.300 0.040 0.000 1.212 197 D CA 0.073 54.055 54.000 -0.030 0.000 0.902 197 D CB 0.504 41.118 40.800 -0.311 0.000 1.180 197 D HN 0.250 nan 8.370 nan 0.000 0.445 198 N N 1.266 119.981 118.700 0.025 0.000 2.383 198 N HA -0.063 4.676 4.740 -0.002 0.000 0.295 198 N C 0.215 175.767 175.510 0.071 0.000 1.281 198 N CA 0.205 53.279 53.050 0.040 0.000 1.048 198 N CB 0.060 38.582 38.487 0.059 0.000 1.455 198 N HN 0.338 nan 8.380 nan 0.000 0.488 199 H N 0.453 119.513 119.070 -0.017 0.000 3.664 199 H HA 0.485 5.040 4.556 -0.002 0.000 0.282 199 H C -0.537 174.814 175.328 0.039 0.000 1.666 199 H CA -0.559 55.458 56.048 -0.052 0.000 1.548 199 H CB 0.569 30.227 29.762 -0.172 0.000 1.247 199 H HN 0.316 nan 8.280 nan 0.000 0.857 200 Y N -1.381 118.875 120.300 -0.073 0.000 2.814 200 Y HA 0.546 5.096 4.550 -0.002 0.000 0.348 200 Y C -2.588 173.198 175.900 -0.189 0.000 1.245 200 Y CA -1.434 56.493 58.100 -0.288 0.000 1.086 200 Y CB 0.705 38.810 38.460 -0.591 0.000 1.373 200 Y HN 0.520 nan 8.280 nan 0.000 0.451 201 L N 3.110 124.398 121.223 0.109 0.000 2.376 201 L HA 0.593 4.932 4.340 -0.002 0.000 0.275 201 L C -0.361 176.561 176.870 0.086 0.000 0.987 201 L CA -1.025 53.818 54.840 0.004 0.000 0.828 201 L CB 2.162 44.164 42.059 -0.094 0.000 1.249 201 L HN 0.792 nan 8.230 nan 0.000 0.409 202 S N 2.222 117.978 115.700 0.094 0.000 2.439 202 S HA 0.568 5.037 4.470 -0.002 0.000 0.282 202 S C -0.143 174.476 174.600 0.032 0.000 1.170 202 S CA -0.323 57.931 58.200 0.088 0.000 1.054 202 S CB 0.604 63.874 63.200 0.116 0.000 0.956 202 S HN 0.574 nan 8.310 nan 0.000 0.490 203 T N 4.494 119.062 114.554 0.025 0.000 2.885 203 T HA 0.557 4.906 4.350 -0.002 0.000 0.285 203 T C -0.737 174.011 174.700 0.080 0.000 1.019 203 T CA -0.801 61.324 62.100 0.042 0.000 1.010 203 T CB 1.511 70.385 68.868 0.010 0.000 1.022 203 T HN 0.786 nan 8.240 nan 0.000 0.466 204 Q N 1.410 121.277 119.800 0.111 0.000 2.650 204 Q HA 0.460 4.799 4.340 -0.002 0.000 0.239 204 Q C -1.322 174.757 176.000 0.130 0.000 0.893 204 Q CA -0.649 55.233 55.803 0.131 0.000 0.755 204 Q CB 1.020 29.828 28.738 0.116 0.000 1.349 204 Q HN 0.572 nan 8.270 nan 0.000 0.461 205 S N 1.529 117.289 115.700 0.101 0.000 2.652 205 S HA 0.865 5.334 4.470 -0.002 0.000 0.270 205 S C -0.293 174.325 174.600 0.031 0.000 1.243 205 S CA -0.257 57.947 58.200 0.007 0.000 0.999 205 S CB 1.623 64.719 63.200 -0.174 0.000 0.973 205 S HN 0.810 nan 8.310 nan 0.000 0.544 206 A N 1.861 124.660 122.820 -0.036 0.000 2.550 206 A HA 0.534 4.853 4.320 -0.002 0.000 0.282 206 A C -0.730 176.794 177.584 -0.099 0.000 1.071 206 A CA -0.791 51.228 52.037 -0.031 0.000 0.838 206 A CB 0.269 19.283 19.000 0.024 0.000 1.361 206 A HN 0.710 nan 8.150 nan 0.000 0.408 207 L N 1.786 122.895 121.223 -0.189 0.000 2.357 207 L HA 0.853 5.192 4.340 -0.002 0.000 0.273 207 L C 0.657 177.439 176.870 -0.148 0.000 1.080 207 L CA -0.432 54.218 54.840 -0.317 0.000 0.803 207 L CB 1.462 43.037 42.059 -0.806 0.000 1.174 207 L HN 0.823 nan 8.230 nan 0.000 0.443 208 S N 0.894 116.616 115.700 0.036 0.000 2.752 208 S HA 0.731 5.200 4.470 -0.002 0.000 0.284 208 S C -1.093 173.599 174.600 0.155 0.000 1.189 208 S CA -1.043 57.264 58.200 0.178 0.000 0.835 208 S CB 2.305 65.547 63.200 0.070 0.000 1.192 208 S HN 0.497 nan 8.310 nan 0.000 0.506 209 K N 0.168 120.619 120.400 0.085 0.000 2.340 209 K HA 0.661 4.980 4.320 -0.002 0.000 0.244 209 K C -1.930 174.751 176.600 0.136 0.000 0.973 209 K CA -0.464 55.839 56.287 0.027 0.000 0.828 209 K CB 1.613 34.075 32.500 -0.063 0.000 1.226 209 K HN 0.677 nan 8.250 nan 0.000 0.437 210 D N 2.599 123.199 120.400 0.333 0.000 2.464 210 D HA 0.272 4.911 4.640 -0.002 0.000 0.243 210 D C -1.811 174.550 176.300 0.101 0.000 1.104 210 D CA -2.447 51.651 54.000 0.163 0.000 0.883 210 D CB 1.207 42.058 40.800 0.085 0.000 1.050 210 D HN 0.129 nan 8.370 nan 0.000 0.524 211 P HA -0.220 nan 4.420 nan 0.000 0.218 211 P C 0.799 178.100 177.300 0.001 0.000 1.154 211 P CA 1.034 64.154 63.100 0.034 0.000 0.872 211 P CB 0.065 31.778 31.700 0.021 0.000 0.790 212 N N -0.699 117.991 118.700 -0.017 0.000 2.571 212 N HA -0.057 4.682 4.740 -0.002 0.000 0.189 212 N C 0.526 175.986 175.510 -0.083 0.000 1.154 212 N CA 0.291 53.317 53.050 -0.039 0.000 0.907 212 N CB -0.646 37.821 38.487 -0.034 0.000 0.977 212 N HN 0.346 nan 8.380 nan 0.000 0.449 213 E N 0.890 121.008 120.200 -0.137 0.000 2.081 213 E HA 0.224 4.573 4.350 -0.002 0.000 0.276 213 E C 0.503 176.972 176.600 -0.219 0.000 0.950 213 E CA -0.432 55.790 56.400 -0.297 0.000 0.776 213 E CB 0.514 29.742 29.700 -0.786 0.000 1.094 213 E HN -0.045 nan 8.360 nan 0.000 0.402 214 K N 3.195 123.516 120.400 -0.132 0.000 2.365 214 K HA 0.103 4.422 4.320 -0.002 0.000 0.197 214 K C 0.378 176.965 176.600 -0.021 0.000 1.042 214 K CA 0.197 56.451 56.287 -0.054 0.000 0.987 214 K CB 0.180 32.662 32.500 -0.031 0.000 0.779 214 K HN 0.313 nan 8.250 nan 0.000 0.484 215 R N 1.677 122.146 120.500 -0.053 0.000 2.500 215 R HA 0.049 4.388 4.340 -0.002 0.000 0.275 215 R C -0.223 176.191 176.300 0.190 0.000 1.051 215 R CA -0.384 55.741 56.100 0.041 0.000 1.088 215 R CB 0.583 30.895 30.300 0.020 0.000 1.063 215 R HN -0.076 nan 8.270 nan 0.000 0.511 216 D N 2.833 123.382 120.400 0.249 0.000 2.382 216 D HA -0.017 4.623 4.640 -0.002 0.000 0.259 216 D C -0.685 175.963 176.300 0.581 0.000 1.224 216 D CA 0.669 54.904 54.000 0.392 0.000 0.894 216 D CB 0.256 41.240 40.800 0.307 0.000 1.127 216 D HN 0.510 nan 8.370 nan 0.000 0.487 217 H N 1.484 120.680 119.070 0.210 0.000 2.966 217 H HA 0.532 5.087 4.556 -0.001 0.000 0.330 217 H C -1.469 173.487 175.328 -0.620 0.000 1.292 217 H CA -1.265 54.746 56.048 -0.061 0.000 1.127 217 H CB 0.892 30.620 29.762 -0.056 0.000 1.863 217 H HN 0.389 nan 8.280 nan 0.000 0.543 218 M N 2.138 121.107 119.600 -1.050 0.000 2.213 218 M HA 0.462 4.941 4.480 -0.002 0.000 0.286 218 M C -1.913 174.216 176.300 -0.285 0.000 1.008 218 M CA -0.768 53.992 55.300 -0.899 0.000 0.937 218 M CB 1.752 33.555 32.600 -1.329 0.000 1.600 218 M HN 0.341 nan 8.290 nan 0.000 0.450 219 V N 5.198 125.032 119.914 -0.134 0.000 2.546 219 V HA 0.480 4.599 4.120 -0.002 0.000 0.284 219 V C -0.722 175.349 176.094 -0.038 0.000 1.050 219 V CA -0.627 61.648 62.300 -0.042 0.000 0.981 219 V CB 1.396 33.216 31.823 -0.006 0.000 0.990 219 V HN 0.753 nan 8.190 nan 0.000 0.474 220 L N 6.514 127.723 121.223 -0.024 0.000 2.404 220 L HA 0.672 5.011 4.340 -0.002 0.000 0.272 220 L C -1.052 175.770 176.870 -0.080 0.000 0.980 220 L CA -0.463 54.364 54.840 -0.022 0.000 0.836 220 L CB 1.527 43.666 42.059 0.134 0.000 1.238 220 L HN 0.601 nan 8.230 nan 0.000 0.408 221 L N 5.324 126.485 121.223 -0.105 0.000 2.346 221 L HA 0.851 5.190 4.340 -0.002 0.000 0.276 221 L C -0.950 175.794 176.870 -0.210 0.000 1.006 221 L CA 0.100 54.841 54.840 -0.165 0.000 0.817 221 L CB 1.613 43.611 42.059 -0.102 0.000 1.272 221 L HN 0.814 nan 8.230 nan 0.000 0.421 222 E N 3.371 123.334 120.200 -0.395 0.000 2.378 222 E HA 0.424 4.773 4.350 -0.002 0.000 0.283 222 E C -1.970 174.272 176.600 -0.596 0.000 0.979 222 E CA -0.646 55.547 56.400 -0.345 0.000 0.795 222 E CB 1.044 30.650 29.700 -0.157 0.000 1.221 222 E HN 0.375 nan 8.360 nan 0.000 0.428 223 F N 1.243 121.192 119.950 -0.001 0.000 2.495 223 F HA 0.605 5.131 4.527 -0.001 0.000 0.327 223 F C -0.477 175.327 175.800 0.006 0.000 1.103 223 F CA -0.870 57.139 58.000 0.014 0.000 0.949 223 F CB 2.283 41.296 39.000 0.020 0.000 1.142 223 F HN 0.271 nan 8.300 nan 0.000 0.457 224 V N 1.726 121.742 119.914 0.170 0.000 2.686 224 V HA 0.678 4.797 4.120 -0.002 0.000 0.306 224 V C -0.542 175.581 176.094 0.049 0.000 1.065 224 V CA -0.595 61.751 62.300 0.077 0.000 0.894 224 V CB 2.275 34.109 31.823 0.019 0.000 1.004 224 V HN 0.827 nan 8.190 nan 0.000 0.424 225 T N 3.020 117.569 114.554 -0.008 0.000 2.912 225 T HA 0.802 5.151 4.350 -0.002 0.000 0.299 225 T C -0.498 174.082 174.700 -0.201 0.000 1.052 225 T CA -0.022 62.028 62.100 -0.084 0.000 0.996 225 T CB 1.747 70.593 68.868 -0.037 0.000 1.070 225 T HN 1.150 nan 8.240 nan 0.000 0.465 226 A N 2.543 125.128 122.820 -0.393 0.000 2.328 226 A HA 0.883 5.202 4.320 -0.002 0.000 0.284 226 A C 0.628 177.930 177.584 -0.470 0.000 1.160 226 A CA 0.088 51.792 52.037 -0.554 0.000 0.818 226 A CB 0.256 18.532 19.000 -1.206 0.000 1.087 226 A HN 1.482 nan 8.150 nan 0.000 0.504 227 A N 2.095 124.542 122.820 -0.620 0.000 3.389 227 A HA 0.908 5.227 4.320 -0.002 0.000 0.179 227 A C 1.116 178.284 177.584 -0.693 0.000 0.848 227 A CA 0.317 51.992 52.037 -0.603 0.000 1.090 227 A CB -0.653 18.056 19.000 -0.485 0.000 1.808 227 A HN 2.716 nan 8.150 nan 0.000 0.715 228 G N 0.000 108.373 108.800 -0.711 0.000 5.446 228 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 228 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 228 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925