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 1r74_1_B DATA FIRST_RESID 5 DATA SEQUENCE YRTRSLGVAA EGLPDQYADG EAARVWQLYI GDTRSRTAEY KAWLLGLLRQ DATA SEQUENCE HGCQRVLDVA CGTGVDSIML VEEGFSVTSV DASDKMLKYA LKERWNRRHE DATA SEQUENCE PAFDKWVIEE ANWMTLDKDV PQSAEGGFDA VICLGNSFAH LPDCKGDQSE DATA SEQUENCE HRLALKNIAS MVRAGGLLVI DHRNYDHILS TGCAPPGKNI YYKSDLTKDV DATA SEQUENCE TTSVLIVNNK AHMVTLDYTV QXXXXXXXXX XGLSKFRLSY YPHCLASFTE DATA SEQUENCE LLQAAFGGKC QHSVLGDFKP YKPGQTYIPC YFIHVLKRT 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.899 175.900 -0.001 0.000 1.272 5 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 5 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 6 R N 1.086 121.737 120.500 0.251 0.000 2.694 6 R HA 0.123 4.463 4.340 0.000 0.000 0.268 6 R C 1.323 177.769 176.300 0.243 0.000 1.061 6 R CA 0.943 57.155 56.100 0.186 0.000 1.133 6 R CB 0.911 31.260 30.300 0.082 0.000 1.020 6 R HN 0.667 nan 8.270 nan 0.000 0.475 7 T N -0.912 113.753 114.554 0.185 0.000 3.051 7 T HA 0.049 4.399 4.350 0.000 0.000 0.255 7 T C 0.472 175.212 174.700 0.067 0.000 1.085 7 T CA -0.064 62.146 62.100 0.183 0.000 1.109 7 T CB 0.091 69.040 68.868 0.136 0.000 0.921 7 T HN 0.672 nan 8.240 nan 0.000 0.488 8 R N 0.117 120.635 120.500 0.031 0.000 2.698 8 R HA 0.726 5.066 4.340 0.000 0.000 0.275 8 R C -0.998 175.298 176.300 -0.008 0.000 1.001 8 R CA -0.753 55.346 56.100 -0.001 0.000 0.896 8 R CB 1.166 31.457 30.300 -0.014 0.000 1.218 8 R HN -0.096 nan 8.270 nan 0.000 0.462 9 S N 1.346 117.037 115.700 -0.015 0.000 2.560 9 S HA 0.071 4.541 4.470 0.000 0.000 0.276 9 S C 0.356 174.950 174.600 -0.009 0.000 1.350 9 S CA -0.376 57.817 58.200 -0.012 0.000 1.024 9 S CB 0.197 63.387 63.200 -0.016 0.000 0.864 9 S HN 0.346 nan 8.310 nan 0.000 0.536 10 L N 2.149 123.375 121.223 0.004 0.000 2.418 10 L HA 0.366 4.706 4.340 0.000 0.000 0.274 10 L C 1.308 178.182 176.870 0.007 0.000 1.135 10 L CA 0.389 55.237 54.840 0.014 0.000 0.870 10 L CB 0.016 42.100 42.059 0.042 0.000 1.154 10 L HN 1.016 nan 8.230 nan 0.000 0.462 11 G N 2.936 111.735 108.800 -0.002 0.000 2.164 11 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 11 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 11 G C -0.394 174.497 174.900 -0.015 0.000 1.031 11 G CA -0.159 44.939 45.100 -0.003 0.000 0.730 11 G HN 0.725 nan 8.290 nan 0.000 0.501 12 V N -3.202 116.698 119.914 -0.024 0.000 2.623 12 V HA 0.984 5.104 4.120 0.000 0.000 0.304 12 V C 0.259 176.333 176.094 -0.033 0.000 1.054 12 V CA -0.275 62.009 62.300 -0.026 0.000 0.882 12 V CB 1.319 33.128 31.823 -0.023 0.000 1.002 12 V HN 1.723 nan 8.190 nan 0.000 0.424 13 A N 3.680 126.481 122.820 -0.032 0.000 2.298 13 A HA 1.095 5.415 4.320 0.000 0.000 0.302 13 A C 0.296 177.861 177.584 -0.032 0.000 1.177 13 A CA -0.347 51.669 52.037 -0.036 0.000 0.912 13 A CB 1.483 20.461 19.000 -0.036 0.000 1.331 13 A HN 2.634 nan 8.150 nan 0.000 0.504 14 A N -0.436 122.365 122.820 -0.032 0.000 2.577 14 A HA 0.592 4.912 4.320 0.000 0.000 0.297 14 A C -1.184 176.384 177.584 -0.027 0.000 1.060 14 A CA -0.645 51.375 52.037 -0.027 0.000 0.697 14 A CB 0.516 19.501 19.000 -0.025 0.000 1.281 14 A HN 0.722 nan 8.150 nan 0.000 0.402 15 E N 0.618 120.803 120.200 -0.025 0.000 2.415 15 E HA 0.403 4.754 4.350 0.000 0.000 0.260 15 E C 1.130 177.717 176.600 -0.022 0.000 1.016 15 E CA 1.569 57.954 56.400 -0.025 0.000 0.924 15 E CB 0.443 30.129 29.700 -0.024 0.000 0.961 15 E HN 1.883 nan 8.360 nan 0.000 0.459 16 G N 2.461 111.247 108.800 -0.023 0.000 2.136 16 G HA2 -0.252 3.709 3.960 0.000 0.000 0.242 16 G HA3 -0.252 3.709 3.960 0.000 0.000 0.242 16 G C -0.394 174.494 174.900 -0.020 0.000 0.989 16 G CA -0.338 44.750 45.100 -0.020 0.000 0.682 16 G HN 0.317 nan 8.290 nan 0.000 0.522 17 L N 1.062 122.271 121.223 -0.024 0.000 2.362 17 L HA 0.677 5.017 4.340 0.000 0.000 0.275 17 L C -1.908 174.944 176.870 -0.030 0.000 0.998 17 L CA -2.262 52.562 54.840 -0.027 0.000 0.820 17 L CB 1.570 43.611 42.059 -0.031 0.000 1.270 17 L HN -0.084 nan 8.230 nan 0.000 0.415 18 P HA 0.160 nan 4.420 nan 0.000 0.268 18 P C -1.075 176.199 177.300 -0.043 0.000 1.205 18 P CA -0.348 62.736 63.100 -0.026 0.000 0.771 18 P CB 0.316 32.006 31.700 -0.017 0.000 0.858 19 D N 1.094 121.471 120.400 -0.038 0.000 2.400 19 D HA -0.032 4.608 4.640 0.000 0.000 0.238 19 D C 1.402 177.645 176.300 -0.095 0.000 1.157 19 D CA 0.003 53.971 54.000 -0.054 0.000 0.889 19 D CB 0.310 41.092 40.800 -0.031 0.000 1.199 19 D HN 0.331 nan 8.370 nan 0.000 0.436 20 Q N 0.384 120.086 119.800 -0.164 0.000 2.045 20 Q HA -0.258 4.082 4.340 0.000 0.000 0.215 20 Q C 0.702 176.398 176.000 -0.508 0.000 1.026 20 Q CA 1.950 57.506 55.803 -0.411 0.000 0.885 20 Q CB -0.229 28.175 28.738 -0.557 0.000 0.984 20 Q HN 0.704 nan 8.270 nan 0.000 0.414 21 Y N -2.004 118.290 120.300 -0.010 0.000 2.531 21 Y HA 0.445 4.995 4.550 0.000 0.000 0.249 21 Y C 1.503 177.404 175.900 0.001 0.000 1.168 21 Y CA -0.073 58.022 58.100 -0.008 0.000 1.226 21 Y CB 0.083 38.529 38.460 -0.024 0.000 1.177 21 Y HN 0.174 nan 8.280 nan 0.000 0.527 22 A N 1.215 124.094 122.820 0.098 0.000 1.969 22 A HA -0.376 3.944 4.320 0.000 0.000 0.223 22 A C 1.675 179.317 177.584 0.096 0.000 1.218 22 A CA 2.834 54.923 52.037 0.087 0.000 0.667 22 A CB -0.803 18.226 19.000 0.049 0.000 0.826 22 A HN 0.634 nan 8.150 nan 0.000 0.472 23 D N -1.248 119.199 120.400 0.078 0.000 2.348 23 D HA 0.297 4.937 4.640 0.000 0.000 0.211 23 D C 1.099 177.452 176.300 0.087 0.000 0.998 23 D CA 0.553 54.596 54.000 0.071 0.000 0.873 23 D CB -0.682 40.144 40.800 0.043 0.000 0.925 23 D HN 0.467 nan 8.370 nan 0.000 0.524 24 G N 0.188 109.057 108.800 0.115 0.000 2.606 24 G HA2 0.094 4.055 3.960 0.000 0.000 0.252 24 G HA3 0.094 4.055 3.960 0.000 0.000 0.252 24 G C 0.515 175.475 174.900 0.100 0.000 1.206 24 G CA -0.510 44.657 45.100 0.113 0.000 0.861 24 G HN -0.005 nan 8.290 nan 0.000 0.561 25 E N 0.366 120.620 120.200 0.091 0.000 2.114 25 E HA -0.236 4.114 4.350 0.000 0.000 0.199 25 E C 2.729 179.399 176.600 0.116 0.000 1.008 25 E CA 2.261 58.717 56.400 0.094 0.000 0.810 25 E CB -0.093 29.659 29.700 0.086 0.000 0.739 25 E HN 0.531 nan 8.360 nan 0.000 0.456 26 A N 0.489 123.379 122.820 0.117 0.000 1.872 26 A HA 0.015 4.335 4.320 0.000 0.000 0.214 26 A C 2.345 180.015 177.584 0.142 0.000 1.187 26 A CA 1.581 53.706 52.037 0.146 0.000 0.614 26 A CB -0.901 18.161 19.000 0.103 0.000 0.826 26 A HN 0.321 nan 8.150 nan 0.000 0.442 27 A N -0.236 122.655 122.820 0.118 0.000 1.859 27 A HA -0.111 4.210 4.320 0.000 0.000 0.217 27 A C 2.513 180.223 177.584 0.210 0.000 1.198 27 A CA 3.473 55.612 52.037 0.170 0.000 0.629 27 A CB -1.267 17.818 19.000 0.140 0.000 0.830 27 A HN 0.846 nan 8.150 nan 0.000 0.446 28 R N -0.892 119.693 120.500 0.141 0.000 2.133 28 R HA -0.079 4.261 4.340 0.000 0.000 0.247 28 R C 2.146 178.491 176.300 0.075 0.000 1.151 28 R CA 2.217 58.381 56.100 0.106 0.000 0.971 28 R CB -1.803 28.548 30.300 0.086 0.000 0.866 28 R HN 0.535 nan 8.270 nan 0.000 0.447 29 V N -2.146 117.814 119.914 0.076 0.000 2.878 29 V HA -0.049 4.071 4.120 0.000 0.000 0.250 29 V C 2.052 178.020 176.094 -0.209 0.000 1.075 29 V CA 0.677 62.990 62.300 0.021 0.000 1.096 29 V CB -0.345 31.566 31.823 0.147 0.000 0.724 29 V HN 0.800 nan 8.190 nan 0.000 0.467 30 W N 0.767 121.781 121.300 -0.477 0.000 2.402 30 W HA -0.134 4.526 4.660 0.000 0.000 0.286 30 W C 2.272 178.625 176.519 -0.277 0.000 1.221 30 W CA 1.333 58.265 57.345 -0.690 0.000 1.257 30 W CB 0.014 29.198 29.460 -0.460 0.000 1.120 30 W HN 0.104 nan 8.180 nan 0.000 0.551 31 Q N 0.046 119.705 119.800 -0.236 0.000 2.230 31 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 31 Q C 2.126 177.912 176.000 -0.357 0.000 0.963 31 Q CA 0.890 56.471 55.803 -0.370 0.000 0.866 31 Q CB -0.699 27.999 28.738 -0.066 0.000 0.931 31 Q HN 0.309 nan 8.270 nan 0.000 0.452 32 L N -0.147 120.940 121.223 -0.225 0.000 2.141 32 L HA -0.163 4.177 4.340 0.000 0.000 0.209 32 L C 1.971 178.723 176.870 -0.197 0.000 1.094 32 L CA 1.601 56.343 54.840 -0.163 0.000 0.763 32 L CB -1.126 40.897 42.059 -0.061 0.000 0.908 32 L HN 0.220 nan 8.230 nan 0.000 0.437 33 Y N 1.071 121.113 120.300 -0.430 0.000 2.220 33 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 33 Y C 2.346 177.986 175.900 -0.435 0.000 1.129 33 Y CA 2.002 59.847 58.100 -0.425 0.000 1.161 33 Y CB -0.132 37.971 38.460 -0.595 0.000 0.997 33 Y HN 0.286 nan 8.280 nan 0.000 0.522 34 I N -2.285 117.875 120.570 -0.684 0.000 3.684 34 I HA 0.297 4.467 4.170 0.000 0.000 0.304 34 I C 1.882 177.669 176.117 -0.551 0.000 1.278 34 I CA 0.932 61.838 61.300 -0.657 0.000 1.272 34 I CB -0.475 37.090 38.000 -0.725 0.000 1.029 34 I HN 0.123 nan 8.210 nan 0.000 0.458 35 G N 0.197 108.699 108.800 -0.496 0.000 3.141 35 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 35 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 35 G C 0.038 174.756 174.900 -0.304 0.000 1.170 35 G CA -0.039 44.823 45.100 -0.396 0.000 0.769 35 G HN 0.234 nan 8.290 nan 0.000 0.546 36 D N 1.317 121.512 120.400 -0.341 0.000 2.514 36 D HA 0.278 4.918 4.640 0.000 0.000 0.267 36 D C 0.477 176.594 176.300 -0.303 0.000 1.165 36 D CA -0.111 53.732 54.000 -0.262 0.000 0.958 36 D CB 0.508 41.187 40.800 -0.202 0.000 0.992 36 D HN 0.140 nan 8.370 nan 0.000 0.506 37 T N -2.081 112.277 114.554 -0.326 0.000 3.571 37 T HA 0.287 4.637 4.350 0.000 0.000 0.292 37 T C 1.144 175.724 174.700 -0.200 0.000 0.994 37 T CA -0.532 61.245 62.100 -0.539 0.000 0.996 37 T CB 0.309 68.693 68.868 -0.805 0.000 1.185 37 T HN 0.164 nan 8.240 nan 0.000 0.482 38 R N 0.263 120.743 120.500 -0.034 0.000 2.334 38 R HA 0.599 4.939 4.340 0.000 0.000 0.216 38 R C 0.860 177.235 176.300 0.124 0.000 0.905 38 R CA -0.035 56.086 56.100 0.035 0.000 1.064 38 R CB -0.383 29.913 30.300 -0.007 0.000 1.046 38 R HN 0.389 nan 8.270 nan 0.000 0.508 39 S N 0.826 116.662 115.700 0.227 0.000 2.204 39 S HA 0.330 4.800 4.470 0.000 0.000 0.147 39 S C -0.620 174.129 174.600 0.247 0.000 1.711 39 S CA -0.662 57.662 58.200 0.207 0.000 1.274 39 S CB 0.486 63.755 63.200 0.116 0.000 1.257 39 S HN 0.567 nan 8.310 nan 0.000 0.404 40 R N 2.712 123.346 120.500 0.225 0.000 2.523 40 R HA 0.034 4.374 4.340 0.000 0.000 0.281 40 R C 0.811 177.066 176.300 -0.075 0.000 0.969 40 R CA 0.585 56.537 56.100 -0.246 0.000 1.093 40 R CB 0.264 30.527 30.300 -0.062 0.000 0.917 40 R HN 0.585 nan 8.270 nan 0.000 0.408 41 T N 0.825 115.329 114.554 -0.083 0.000 2.904 41 T HA 0.300 4.650 4.350 0.000 0.000 0.290 41 T C 1.323 176.019 174.700 -0.007 0.000 1.018 41 T CA -0.372 61.718 62.100 -0.016 0.000 1.075 41 T CB 1.775 70.639 68.868 -0.006 0.000 0.986 41 T HN 0.618 nan 8.240 nan 0.000 0.523 42 A N 1.790 124.600 122.820 -0.017 0.000 1.898 42 A HA -0.070 4.250 4.320 0.000 0.000 0.216 42 A C 2.295 179.839 177.584 -0.067 0.000 1.181 42 A CA 1.173 53.188 52.037 -0.038 0.000 0.620 42 A CB -0.674 18.309 19.000 -0.028 0.000 0.819 42 A HN 0.927 nan 8.150 nan 0.000 0.442 43 E N -0.563 119.599 120.200 -0.062 0.000 2.110 43 E HA -0.238 4.112 4.350 0.000 0.000 0.193 43 E C 1.811 178.205 176.600 -0.345 0.000 0.988 43 E CA 1.624 57.944 56.400 -0.133 0.000 0.804 43 E CB -0.920 28.755 29.700 -0.040 0.000 0.745 43 E HN 0.781 nan 8.360 nan 0.000 0.458 44 Y N 2.442 122.471 120.300 -0.451 0.000 2.130 44 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 44 Y C 2.360 178.151 175.900 -0.182 0.000 1.124 44 Y CA 1.751 59.533 58.100 -0.530 0.000 1.118 44 Y CB -0.396 37.971 38.460 -0.155 0.000 0.994 44 Y HN -0.085 nan 8.280 nan 0.000 0.497 45 K N 0.351 120.501 120.400 -0.416 0.000 2.034 45 K HA -0.273 4.047 4.320 0.000 0.000 0.214 45 K C 2.177 178.598 176.600 -0.298 0.000 1.051 45 K CA 1.909 57.932 56.287 -0.441 0.000 0.931 45 K CB -0.578 31.778 32.500 -0.240 0.000 0.715 45 K HN 0.461 nan 8.250 nan 0.000 0.446 46 A N 0.060 122.765 122.820 -0.192 0.000 1.969 46 A HA -0.165 4.155 4.320 0.000 0.000 0.218 46 A C 1.866 179.377 177.584 -0.120 0.000 1.169 46 A CA 1.310 53.266 52.037 -0.135 0.000 0.635 46 A CB -0.838 18.110 19.000 -0.088 0.000 0.810 46 A HN 0.754 nan 8.150 nan 0.000 0.445 47 W N 0.213 121.302 121.300 -0.351 0.000 2.407 47 W HA -0.033 4.627 4.660 0.000 0.000 0.305 47 W C 1.586 177.972 176.519 -0.221 0.000 1.196 47 W CA 1.380 58.549 57.345 -0.293 0.000 1.311 47 W CB -0.324 28.870 29.460 -0.444 0.000 1.135 47 W HN 0.250 nan 8.180 nan 0.000 0.514 48 L N 1.251 122.060 121.223 -0.689 0.000 1.976 48 L HA -0.171 4.169 4.340 0.000 0.000 0.209 48 L C 2.455 178.919 176.870 -0.677 0.000 1.071 48 L CA 2.203 56.424 54.840 -1.032 0.000 0.746 48 L CB -1.347 40.326 42.059 -0.644 0.000 0.890 48 L HN 0.157 nan 8.230 nan 0.000 0.432 49 L N -0.478 120.473 121.223 -0.452 0.000 2.021 49 L HA -0.245 4.095 4.340 0.000 0.000 0.215 49 L C 2.531 179.280 176.870 -0.201 0.000 1.074 49 L CA 1.622 56.312 54.840 -0.251 0.000 0.760 49 L CB -1.662 40.308 42.059 -0.149 0.000 0.889 49 L HN 0.532 nan 8.230 nan 0.000 0.433 50 G N -0.331 108.324 108.800 -0.242 0.000 2.418 50 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 50 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 50 G C 1.619 176.391 174.900 -0.212 0.000 1.158 50 G CA 0.482 45.475 45.100 -0.177 0.000 0.771 50 G HN 0.243 nan 8.290 nan 0.000 0.545 51 L N 0.054 121.023 121.223 -0.424 0.000 2.017 51 L HA 0.065 4.405 4.340 0.000 0.000 0.208 51 L C 2.847 179.542 176.870 -0.291 0.000 1.073 51 L CA 1.193 55.781 54.840 -0.419 0.000 0.745 51 L CB -0.275 41.353 42.059 -0.719 0.000 0.894 51 L HN 0.225 nan 8.230 nan 0.000 0.432 52 L N -0.703 120.346 121.223 -0.291 0.000 2.141 52 L HA -0.197 4.143 4.340 0.000 0.000 0.209 52 L C 2.670 179.571 176.870 0.051 0.000 1.094 52 L CA 1.028 55.779 54.840 -0.148 0.000 0.763 52 L CB -0.339 41.542 42.059 -0.296 0.000 0.908 52 L HN 0.262 nan 8.230 nan 0.000 0.437 53 R N -0.826 119.701 120.500 0.045 0.000 2.127 53 R HA -0.073 4.268 4.340 0.000 0.000 0.217 53 R C 2.208 178.552 176.300 0.073 0.000 1.074 53 R CA 0.412 56.562 56.100 0.084 0.000 0.991 53 R CB -0.047 30.286 30.300 0.055 0.000 0.895 53 R HN 0.322 nan 8.270 nan 0.000 0.450 54 Q N -0.412 119.437 119.800 0.081 0.000 2.234 54 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 54 Q C 0.687 176.807 176.000 0.200 0.000 0.980 54 Q CA 1.443 57.334 55.803 0.146 0.000 0.869 54 Q CB 0.116 28.984 28.738 0.216 0.000 0.912 54 Q HN 0.438 nan 8.270 nan 0.000 0.436 55 H N -2.373 116.694 119.070 -0.005 0.000 2.586 55 H HA 0.252 4.808 4.556 0.000 0.000 0.273 55 H C 0.774 176.115 175.328 0.021 0.000 0.997 55 H CA 0.543 56.596 56.048 0.007 0.000 1.177 55 H CB 1.002 30.764 29.762 0.000 0.000 1.471 55 H HN 0.345 nan 8.280 nan 0.000 0.538 56 G N 0.420 109.290 108.800 0.116 0.000 2.153 56 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 56 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 56 G C 0.232 175.198 174.900 0.109 0.000 0.994 56 G CA 0.218 45.364 45.100 0.078 0.000 0.698 56 G HN 0.434 nan 8.290 nan 0.000 0.521 57 C N -0.052 119.344 119.300 0.161 0.000 2.634 57 C HA 0.454 4.914 4.460 0.000 0.000 0.418 57 C C 1.564 176.716 174.990 0.269 0.000 1.373 57 C CA 0.827 59.959 59.018 0.190 0.000 1.756 57 C CB 1.160 28.991 27.740 0.152 0.000 2.589 57 C HN 0.728 nan 8.230 nan 0.000 0.602 58 Q N 1.447 121.373 119.800 0.209 0.000 2.477 58 Q HA 0.186 4.526 4.340 0.000 0.000 0.252 58 Q C 0.438 176.591 176.000 0.255 0.000 0.869 58 Q CA 0.864 56.786 55.803 0.198 0.000 0.969 58 Q CB 0.323 29.098 28.738 0.062 0.000 1.144 58 Q HN 0.750 nan 8.270 nan 0.000 0.577 59 R N 0.377 121.004 120.500 0.213 0.000 2.255 59 R HA 0.630 4.970 4.340 0.000 0.000 0.326 59 R C -1.216 175.291 176.300 0.344 0.000 0.986 59 R CA -0.537 55.715 56.100 0.253 0.000 0.847 59 R CB 2.023 32.418 30.300 0.158 0.000 1.111 59 R HN -0.072 nan 8.270 nan 0.000 0.452 60 V N 4.151 124.264 119.914 0.332 0.000 2.709 60 V HA 0.360 4.480 4.120 0.000 0.000 0.308 60 V C -0.969 175.131 176.094 0.010 0.000 1.062 60 V CA -1.008 61.394 62.300 0.170 0.000 0.901 60 V CB 2.150 33.966 31.823 -0.011 0.000 1.003 60 V HN 0.510 nan 8.190 nan 0.000 0.425 61 L N 3.378 124.439 121.223 -0.270 0.000 2.298 61 L HA 0.646 4.986 4.340 0.000 0.000 0.284 61 L C -0.544 176.189 176.870 -0.229 0.000 1.013 61 L CA 0.090 54.597 54.840 -0.556 0.000 0.824 61 L CB 1.278 42.655 42.059 -1.137 0.000 1.221 61 L HN 0.726 nan 8.230 nan 0.000 0.418 62 D N 4.492 124.820 120.400 -0.121 0.000 2.396 62 D HA 0.234 4.874 4.640 0.000 0.000 0.225 62 D C -0.803 175.474 176.300 -0.039 0.000 1.121 62 D CA -0.134 53.846 54.000 -0.034 0.000 0.853 62 D CB 1.115 41.933 40.800 0.030 0.000 1.043 62 D HN 0.292 nan 8.370 nan 0.000 0.500 63 V N 3.244 123.150 119.914 -0.012 0.000 2.498 63 V HA 0.509 4.629 4.120 0.000 0.000 0.279 63 V C 0.874 176.955 176.094 -0.022 0.000 1.048 63 V CA -0.352 61.932 62.300 -0.027 0.000 0.967 63 V CB 0.608 32.463 31.823 0.053 0.000 0.988 63 V HN 0.865 nan 8.190 nan 0.000 0.473 64 A N 3.201 125.921 122.820 -0.166 0.000 2.578 64 A HA -0.205 4.115 4.320 0.000 0.000 0.298 64 A C 1.340 178.906 177.584 -0.031 0.000 1.472 64 A CA 0.611 52.560 52.037 -0.146 0.000 0.734 64 A CB -1.968 16.965 19.000 -0.112 0.000 1.091 64 A HN 1.965 nan 8.150 nan 0.000 0.426 65 C N -0.786 118.506 119.300 -0.014 0.000 2.449 65 C HA 0.411 4.872 4.460 0.000 0.000 0.283 65 C C 2.495 177.513 174.990 0.047 0.000 1.453 65 C CA 0.438 59.483 59.018 0.046 0.000 1.779 65 C CB -1.797 26.001 27.740 0.096 0.000 1.779 65 C HN 2.692 nan 8.230 nan 0.000 0.546 66 G N 1.830 110.642 108.800 0.019 0.000 2.652 66 G HA2 -0.422 3.538 3.960 0.000 0.000 0.318 66 G HA3 -0.422 3.538 3.960 0.000 0.000 0.318 66 G C 1.040 175.983 174.900 0.071 0.000 1.295 66 G CA 2.517 47.640 45.100 0.038 0.000 0.999 66 G HN 1.226 nan 8.290 nan 0.000 0.548 67 T N -0.770 113.816 114.554 0.054 0.000 3.098 67 T HA 0.345 4.696 4.350 0.000 0.000 0.266 67 T C 2.415 177.213 174.700 0.162 0.000 1.145 67 T CA 1.648 63.809 62.100 0.101 0.000 1.092 67 T CB -0.221 68.637 68.868 -0.017 0.000 0.908 67 T HN 2.737 nan 8.240 nan 0.000 0.526 68 G N 0.639 109.539 108.800 0.166 0.000 2.141 68 G HA2 -0.311 3.649 3.960 0.000 0.000 0.231 68 G HA3 -0.311 3.649 3.960 0.000 0.000 0.231 68 G C 0.881 175.902 174.900 0.202 0.000 0.984 68 G CA 0.417 45.690 45.100 0.288 0.000 0.660 68 G HN 1.036 nan 8.290 nan 0.000 0.525 69 V N -2.099 117.878 119.914 0.104 0.000 2.427 69 V HA -0.038 4.082 4.120 0.000 0.000 0.248 69 V C 2.235 178.429 176.094 0.166 0.000 1.051 69 V CA 2.303 64.658 62.300 0.091 0.000 1.048 69 V CB -0.438 31.357 31.823 -0.047 0.000 0.666 69 V HN 0.267 nan 8.190 nan 0.000 0.456 70 D N 0.989 121.508 120.400 0.198 0.000 2.144 70 D HA -0.105 4.535 4.640 0.000 0.000 0.199 70 D C 2.421 178.736 176.300 0.025 0.000 0.984 70 D CA 1.820 55.929 54.000 0.181 0.000 0.834 70 D CB -0.143 40.789 40.800 0.221 0.000 0.955 70 D HN 0.521 nan 8.370 nan 0.000 0.465 71 S N 0.500 116.207 115.700 0.012 0.000 2.383 71 S HA -0.044 4.426 4.470 0.000 0.000 0.227 71 S C 2.183 176.544 174.600 -0.398 0.000 1.026 71 S CA 0.339 58.466 58.200 -0.122 0.000 0.981 71 S CB -0.018 63.245 63.200 0.105 0.000 0.818 71 S HN 0.237 nan 8.310 nan 0.000 0.472 72 I N 1.384 121.771 120.570 -0.305 0.000 2.353 72 I HA -0.167 4.003 4.170 0.000 0.000 0.248 72 I C 2.449 178.458 176.117 -0.180 0.000 1.119 72 I CA 0.951 62.052 61.300 -0.332 0.000 1.417 72 I CB -0.267 37.711 38.000 -0.036 0.000 1.078 72 I HN 0.333 nan 8.210 nan 0.000 0.421 73 M N 0.852 120.400 119.600 -0.087 0.000 2.080 73 M HA -0.243 4.237 4.480 0.000 0.000 0.260 73 M C 2.271 178.516 176.300 -0.093 0.000 1.068 73 M CA 2.027 57.292 55.300 -0.059 0.000 1.109 73 M CB -0.102 32.472 32.600 -0.044 0.000 1.342 73 M HN 0.176 nan 8.290 nan 0.000 0.405 74 L N -0.339 120.796 121.223 -0.147 0.000 2.042 74 L HA -0.199 4.141 4.340 0.000 0.000 0.210 74 L C 2.419 179.264 176.870 -0.041 0.000 1.076 74 L CA 1.015 55.802 54.840 -0.088 0.000 0.749 74 L CB -0.917 41.014 42.059 -0.212 0.000 0.893 74 L HN 0.230 nan 8.230 nan 0.000 0.432 75 V N -0.134 119.588 119.914 -0.319 0.000 2.427 75 V HA -0.247 3.873 4.120 0.000 0.000 0.248 75 V C 2.335 178.260 176.094 -0.283 0.000 1.051 75 V CA 1.697 63.720 62.300 -0.461 0.000 1.048 75 V CB -0.455 30.732 31.823 -1.060 0.000 0.666 75 V HN 0.457 nan 8.190 nan 0.000 0.456 76 E N -0.307 119.790 120.200 -0.171 0.000 2.150 76 E HA -0.156 4.194 4.350 0.000 0.000 0.193 76 E C 1.812 178.400 176.600 -0.020 0.000 0.985 76 E CA 0.784 57.173 56.400 -0.018 0.000 0.814 76 E CB -0.010 29.714 29.700 0.039 0.000 0.752 76 E HN 0.538 nan 8.360 nan 0.000 0.466 77 E N -0.536 119.666 120.200 0.004 0.000 2.476 77 E HA 0.046 4.396 4.350 0.000 0.000 0.191 77 E C 0.945 177.459 176.600 -0.143 0.000 1.064 77 E CA 0.465 56.870 56.400 0.009 0.000 0.866 77 E CB 0.958 30.746 29.700 0.146 0.000 0.952 77 E HN 0.379 nan 8.360 nan 0.000 0.492 78 G N 0.976 109.685 108.800 -0.151 0.000 2.159 78 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 78 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 78 G C 0.044 174.734 174.900 -0.350 0.000 0.986 78 G CA -0.341 44.605 45.100 -0.257 0.000 0.651 78 G HN 0.169 nan 8.290 nan 0.000 0.523 79 F N 1.765 121.654 119.950 -0.102 0.000 2.410 79 F HA 0.561 5.088 4.527 0.000 0.000 0.334 79 F C 1.203 176.962 175.800 -0.069 0.000 1.134 79 F CA 0.064 58.018 58.000 -0.077 0.000 1.227 79 F CB 1.401 40.348 39.000 -0.089 0.000 1.194 79 F HN -0.022 nan 8.300 nan 0.000 0.571 80 S N 1.976 117.776 115.700 0.167 0.000 2.464 80 S HA 0.412 4.882 4.470 0.000 0.000 0.313 80 S C -0.559 174.152 174.600 0.186 0.000 1.078 80 S CA -0.657 57.620 58.200 0.129 0.000 1.096 80 S CB 0.580 63.847 63.200 0.111 0.000 1.032 80 S HN 0.492 nan 8.310 nan 0.000 0.498 81 V N 3.154 123.164 119.914 0.159 0.000 2.483 81 V HA 0.899 5.019 4.120 0.000 0.000 0.295 81 V C -0.117 176.166 176.094 0.315 0.000 1.035 81 V CA -0.314 62.096 62.300 0.183 0.000 0.896 81 V CB 1.723 33.567 31.823 0.036 0.000 0.986 81 V HN 0.706 nan 8.190 nan 0.000 0.447 82 T N 3.313 118.016 114.554 0.249 0.000 2.824 82 T HA 0.709 5.059 4.350 0.000 0.000 0.282 82 T C -0.483 174.280 174.700 0.105 0.000 0.993 82 T CA -0.347 61.875 62.100 0.203 0.000 0.967 82 T CB 1.464 70.457 68.868 0.209 0.000 0.960 82 T HN 0.963 nan 8.240 nan 0.000 0.441 83 S N 2.808 118.577 115.700 0.115 0.000 2.605 83 S HA 0.694 5.164 4.470 0.000 0.000 0.308 83 S C -0.288 174.302 174.600 -0.017 0.000 1.113 83 S CA -0.751 57.512 58.200 0.105 0.000 1.049 83 S CB 1.273 64.665 63.200 0.319 0.000 1.001 83 S HN 1.157 nan 8.310 nan 0.000 0.480 84 V N 0.002 119.882 119.914 -0.056 0.000 2.823 84 V HA 0.828 4.948 4.120 0.000 0.000 0.312 84 V C -1.025 174.995 176.094 -0.124 0.000 1.072 84 V CA -0.627 61.615 62.300 -0.096 0.000 0.937 84 V CB 2.154 33.907 31.823 -0.116 0.000 1.013 84 V HN 0.762 nan 8.190 nan 0.000 0.430 85 D N 1.476 121.799 120.400 -0.129 0.000 2.602 85 D HA 0.670 5.310 4.640 0.000 0.000 0.236 85 D C 0.550 176.758 176.300 -0.154 0.000 1.209 85 D CA 0.046 53.947 54.000 -0.165 0.000 0.831 85 D CB 2.843 43.583 40.800 -0.100 0.000 1.478 85 D HN 0.789 nan 8.370 nan 0.000 0.438 86 A N 1.114 123.823 122.820 -0.185 0.000 2.067 86 A HA 0.022 4.342 4.320 0.000 0.000 0.217 86 A C 1.069 178.614 177.584 -0.064 0.000 1.156 86 A CA 0.709 52.675 52.037 -0.120 0.000 0.683 86 A CB 0.020 18.948 19.000 -0.120 0.000 0.808 86 A HN 0.246 nan 8.150 nan 0.000 0.455 87 S N 0.371 116.043 115.700 -0.046 0.000 2.411 87 S HA 0.240 4.710 4.470 0.000 0.000 0.294 87 S C 0.143 174.747 174.600 0.007 0.000 1.115 87 S CA -0.630 57.571 58.200 0.002 0.000 1.071 87 S CB 0.264 63.498 63.200 0.057 0.000 0.967 87 S HN 0.340 nan 8.310 nan 0.000 0.488 88 D N 4.459 124.856 120.400 -0.004 0.000 2.178 88 D HA -0.053 4.587 4.640 0.000 0.000 0.202 88 D C 1.631 177.933 176.300 0.003 0.000 0.974 88 D CA 1.016 55.005 54.000 -0.019 0.000 0.841 88 D CB 0.132 40.913 40.800 -0.031 0.000 0.953 88 D HN 0.616 nan 8.370 nan 0.000 0.478 89 K N -0.125 120.310 120.400 0.059 0.000 2.057 89 K HA -0.061 4.259 4.320 0.000 0.000 0.207 89 K C 2.125 178.845 176.600 0.199 0.000 1.049 89 K CA 0.863 57.232 56.287 0.136 0.000 0.931 89 K CB -0.020 32.602 32.500 0.203 0.000 0.714 89 K HN 0.154 nan 8.250 nan 0.000 0.440 90 M N -0.115 119.613 119.600 0.214 0.000 2.191 90 M HA -0.096 4.385 4.480 0.000 0.000 0.262 90 M C 1.830 178.216 176.300 0.143 0.000 1.083 90 M CA 0.641 56.084 55.300 0.238 0.000 1.154 90 M CB -0.023 32.700 32.600 0.205 0.000 1.344 90 M HN 0.008 nan 8.290 nan 0.000 0.431 91 L N 1.290 122.545 121.223 0.053 0.000 2.211 91 L HA -0.285 4.055 4.340 0.000 0.000 0.216 91 L C 2.256 179.090 176.870 -0.059 0.000 1.092 91 L CA 1.813 56.647 54.840 -0.010 0.000 0.767 91 L CB -0.921 41.110 42.059 -0.047 0.000 0.894 91 L HN 0.304 nan 8.230 nan 0.000 0.437 92 K N -1.711 118.613 120.400 -0.126 0.000 2.147 92 K HA -0.226 4.094 4.320 0.000 0.000 0.205 92 K C 2.059 178.480 176.600 -0.299 0.000 1.049 92 K CA 1.594 57.721 56.287 -0.267 0.000 0.936 92 K CB -0.244 32.022 32.500 -0.390 0.000 0.722 92 K HN 0.289 nan 8.250 nan 0.000 0.446 93 Y N 0.436 120.743 120.300 0.012 0.000 2.286 93 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 93 Y C 2.489 178.430 175.900 0.070 0.000 1.124 93 Y CA 0.857 58.974 58.100 0.028 0.000 1.178 93 Y CB -0.561 37.901 38.460 0.004 0.000 1.010 93 Y HN 0.173 nan 8.280 nan 0.000 0.536 94 A N 0.217 123.152 122.820 0.192 0.000 1.865 94 A HA -0.178 4.142 4.320 0.000 0.000 0.217 94 A C 2.115 179.727 177.584 0.046 0.000 1.191 94 A CA 1.722 53.867 52.037 0.180 0.000 0.623 94 A CB -1.020 18.034 19.000 0.090 0.000 0.826 94 A HN 0.320 nan 8.150 nan 0.000 0.444 95 L N -0.201 120.986 121.223 -0.059 0.000 2.083 95 L HA -0.133 4.207 4.340 0.000 0.000 0.209 95 L C 2.325 179.227 176.870 0.054 0.000 1.083 95 L CA 1.905 56.697 54.840 -0.079 0.000 0.752 95 L CB -1.090 40.901 42.059 -0.113 0.000 0.899 95 L HN 0.409 nan 8.230 nan 0.000 0.433 96 K N -0.584 119.855 120.400 0.066 0.000 2.020 96 K HA -0.261 4.059 4.320 0.000 0.000 0.212 96 K C 2.079 178.818 176.600 0.233 0.000 1.050 96 K CA 1.880 58.251 56.287 0.139 0.000 0.929 96 K CB -0.029 32.536 32.500 0.108 0.000 0.714 96 K HN 0.168 nan 8.250 nan 0.000 0.443 97 E N 0.641 120.989 120.200 0.247 0.000 2.047 97 E HA -0.176 4.174 4.350 0.000 0.000 0.191 97 E C 1.985 178.778 176.600 0.321 0.000 0.987 97 E CA 1.225 57.784 56.400 0.265 0.000 0.799 97 E CB -0.004 29.888 29.700 0.320 0.000 0.752 97 E HN 0.134 nan 8.360 nan 0.000 0.449 98 R N -0.165 120.624 120.500 0.482 0.000 2.096 98 R HA -0.205 4.135 4.340 0.000 0.000 0.240 98 R C 2.342 178.849 176.300 0.346 0.000 1.139 98 R CA 1.905 58.344 56.100 0.564 0.000 0.952 98 R CB -0.762 29.745 30.300 0.346 0.000 0.854 98 R HN 0.505 nan 8.270 nan 0.000 0.436 99 W N 1.472 122.834 121.300 0.103 0.000 2.338 99 W HA -0.223 4.437 4.660 0.000 0.000 0.304 99 W C 1.384 177.924 176.519 0.035 0.000 1.212 99 W CA 1.275 58.651 57.345 0.050 0.000 1.264 99 W CB -0.375 29.092 29.460 0.012 0.000 1.142 99 W HN 0.231 nan 8.180 nan 0.000 0.512 100 N N 0.730 119.450 118.700 0.032 0.000 2.120 100 N HA -0.162 4.578 4.740 0.000 0.000 0.188 100 N C 1.388 176.781 175.510 -0.195 0.000 1.024 100 N CA 1.565 54.551 53.050 -0.107 0.000 0.852 100 N CB -0.408 38.079 38.487 -0.001 0.000 1.003 100 N HN 0.289 nan 8.380 nan 0.000 0.424 101 R N 1.027 121.409 120.500 -0.196 0.000 2.426 101 R HA 0.176 4.517 4.340 0.000 0.000 0.263 101 R C 1.549 177.776 176.300 -0.121 0.000 0.961 101 R CA -0.196 55.731 56.100 -0.287 0.000 1.086 101 R CB 0.184 30.042 30.300 -0.736 0.000 1.186 101 R HN 0.310 nan 8.270 nan 0.000 0.537 102 R N -0.279 120.159 120.500 -0.104 0.000 2.226 102 R HA -0.224 4.116 4.340 0.000 0.000 0.246 102 R C 0.916 177.245 176.300 0.047 0.000 1.161 102 R CA 1.599 57.676 56.100 -0.038 0.000 0.997 102 R CB -0.416 29.677 30.300 -0.346 0.000 0.870 102 R HN 0.264 nan 8.270 nan 0.000 0.465 103 H N 0.715 119.702 119.070 -0.139 0.000 2.562 103 H HA 0.263 4.819 4.556 0.000 0.000 0.267 103 H C -0.212 175.095 175.328 -0.035 0.000 0.959 103 H CA -0.175 55.814 56.048 -0.098 0.000 1.204 103 H CB 0.197 29.872 29.762 -0.144 0.000 1.430 103 H HN 0.328 nan 8.280 nan 0.000 0.545 104 E N 1.383 121.602 120.200 0.032 0.000 2.366 104 E HA -0.003 4.347 4.350 0.000 0.000 0.266 104 E C -1.682 175.015 176.600 0.161 0.000 1.015 104 E CA -1.461 54.978 56.400 0.066 0.000 0.906 104 E CB 1.076 30.828 29.700 0.087 0.000 0.979 104 E HN 0.280 nan 8.360 nan 0.000 0.443 105 P HA -0.208 nan 4.420 nan 0.000 0.218 105 P C 1.010 178.383 177.300 0.121 0.000 1.148 105 P CA 1.171 64.329 63.100 0.096 0.000 0.822 105 P CB 0.212 31.937 31.700 0.042 0.000 0.784 106 A N -1.573 121.327 122.820 0.133 0.000 1.978 106 A HA -0.191 4.130 4.320 0.000 0.000 0.220 106 A C 1.774 179.357 177.584 -0.002 0.000 1.170 106 A CA 1.553 53.618 52.037 0.047 0.000 0.636 106 A CB -1.656 17.345 19.000 0.000 0.000 0.810 106 A HN 0.133 nan 8.150 nan 0.000 0.448 107 F N -0.816 119.196 119.950 0.103 0.000 2.530 107 F HA 0.060 4.587 4.527 0.000 0.000 0.292 107 F C 1.878 177.822 175.800 0.241 0.000 1.109 107 F CA 0.752 58.880 58.000 0.213 0.000 1.450 107 F CB -0.246 38.870 39.000 0.195 0.000 1.114 107 F HN 0.297 nan 8.300 nan 0.000 0.560 108 D N 0.589 121.173 120.400 0.307 0.000 2.149 108 D HA -0.185 4.455 4.640 0.000 0.000 0.198 108 D C 1.752 178.161 176.300 0.182 0.000 0.990 108 D CA 1.463 55.589 54.000 0.211 0.000 0.839 108 D CB 0.018 40.910 40.800 0.153 0.000 0.948 108 D HN 0.129 nan 8.370 nan 0.000 0.460 109 K N -1.074 119.424 120.400 0.163 0.000 2.426 109 K HA 0.003 4.323 4.320 0.000 0.000 0.193 109 K C -0.034 176.687 176.600 0.201 0.000 1.028 109 K CA -0.454 55.917 56.287 0.139 0.000 1.047 109 K CB 0.169 32.722 32.500 0.089 0.000 0.821 109 K HN 0.235 nan 8.250 nan 0.000 0.513 110 W N 2.528 123.822 121.300 -0.010 0.000 2.381 110 W HA 0.052 4.712 4.660 0.000 0.000 0.321 110 W C -0.611 175.927 176.519 0.031 0.000 1.407 110 W CA -0.528 56.802 57.345 -0.025 0.000 1.274 110 W CB 0.133 29.543 29.460 -0.082 0.000 1.310 110 W HN -0.348 nan 8.180 nan 0.000 0.551 111 V N 9.448 129.486 119.914 0.206 0.000 2.407 111 V HA 0.350 4.470 4.120 0.000 0.000 0.278 111 V C 0.213 176.182 176.094 -0.209 0.000 1.037 111 V CA -0.694 61.601 62.300 -0.010 0.000 0.900 111 V CB 0.984 32.862 31.823 0.092 0.000 0.983 111 V HN 0.285 nan 8.190 nan 0.000 0.459 112 I N 5.202 125.586 120.570 -0.310 0.000 2.447 112 I HA 0.573 4.743 4.170 0.000 0.000 0.287 112 I C -0.502 175.504 176.117 -0.185 0.000 1.023 112 I CA -0.355 60.740 61.300 -0.343 0.000 1.083 112 I CB 1.813 39.455 38.000 -0.598 0.000 1.245 112 I HN 0.538 nan 8.210 nan 0.000 0.434 113 E N 4.607 124.733 120.200 -0.124 0.000 2.446 113 E HA 0.426 4.776 4.350 0.000 0.000 0.276 113 E C -1.191 175.358 176.600 -0.085 0.000 0.969 113 E CA -0.903 55.444 56.400 -0.088 0.000 0.800 113 E CB 1.823 31.493 29.700 -0.050 0.000 1.341 113 E HN 0.442 nan 8.360 nan 0.000 0.460 114 E N 0.364 120.520 120.200 -0.074 0.000 2.289 114 E HA 0.552 4.902 4.350 0.000 0.000 0.278 114 E C -0.785 175.771 176.600 -0.074 0.000 1.032 114 E CA -0.315 56.041 56.400 -0.075 0.000 0.854 114 E CB 1.243 30.906 29.700 -0.061 0.000 1.046 114 E HN 0.460 nan 8.360 nan 0.000 0.409 115 A N 3.559 126.318 122.820 -0.102 0.000 2.587 115 A HA 0.530 4.850 4.320 0.000 0.000 0.293 115 A C -1.223 176.275 177.584 -0.144 0.000 1.087 115 A CA -0.827 51.148 52.037 -0.104 0.000 0.692 115 A CB 1.813 20.748 19.000 -0.107 0.000 1.291 115 A HN 0.539 nan 8.150 nan 0.000 0.407 116 N N 0.244 118.885 118.700 -0.097 0.000 2.269 116 N HA 0.257 4.997 4.740 0.000 0.000 0.304 116 N C 0.422 175.928 175.510 -0.006 0.000 1.072 116 N CA -0.770 52.234 53.050 -0.076 0.000 0.802 116 N CB 1.020 39.508 38.487 0.000 0.000 1.348 116 N HN 0.669 nan 8.380 nan 0.000 0.484 117 W N 2.252 123.577 121.300 0.041 0.000 2.342 117 W HA -0.131 4.529 4.660 0.000 0.000 0.297 117 W C 1.522 178.075 176.519 0.058 0.000 1.213 117 W CA 0.917 58.300 57.345 0.064 0.000 1.251 117 W CB -0.194 29.314 29.460 0.080 0.000 1.136 117 W HN 0.565 nan 8.180 nan 0.000 0.526 118 M N -0.659 119.108 119.600 0.279 0.000 2.319 118 M HA -0.060 4.420 4.480 0.000 0.000 0.265 118 M C 1.497 177.867 176.300 0.118 0.000 1.068 118 M CA 1.737 57.142 55.300 0.174 0.000 1.118 118 M CB -2.103 30.575 32.600 0.129 0.000 1.395 118 M HN -0.000 nan 8.290 nan 0.000 0.435 119 T N -3.120 111.494 114.554 0.099 0.000 3.228 119 T HA 0.230 4.580 4.350 0.000 0.000 0.278 119 T C 1.265 176.002 174.700 0.062 0.000 1.014 119 T CA -0.294 61.845 62.100 0.066 0.000 0.904 119 T CB -0.213 68.680 68.868 0.043 0.000 1.110 119 T HN 0.037 nan 8.240 nan 0.000 0.541 120 L N 2.752 124.028 121.223 0.087 0.000 2.263 120 L HA -0.089 4.251 4.340 0.000 0.000 0.216 120 L C 1.750 178.661 176.870 0.067 0.000 1.111 120 L CA 1.728 56.611 54.840 0.072 0.000 0.773 120 L CB -0.570 41.561 42.059 0.121 0.000 0.906 120 L HN 0.393 nan 8.230 nan 0.000 0.439 121 D N -0.632 119.809 120.400 0.068 0.000 2.084 121 D HA -0.209 4.432 4.640 0.000 0.000 0.196 121 D C 1.767 178.101 176.300 0.056 0.000 0.985 121 D CA 1.267 55.306 54.000 0.065 0.000 0.826 121 D CB -0.319 40.513 40.800 0.053 0.000 0.978 121 D HN 0.412 nan 8.370 nan 0.000 0.456 122 K N 0.479 120.906 120.400 0.044 0.000 2.148 122 K HA -0.092 4.228 4.320 0.000 0.000 0.204 122 K C 1.533 178.152 176.600 0.032 0.000 1.050 122 K CA 0.978 57.286 56.287 0.034 0.000 0.942 122 K CB 0.052 32.569 32.500 0.027 0.000 0.724 122 K HN 0.093 nan 8.250 nan 0.000 0.446 123 D N 0.773 121.190 120.400 0.029 0.000 2.162 123 D HA -0.022 4.618 4.640 0.000 0.000 0.205 123 D C 0.673 176.987 176.300 0.023 0.000 0.964 123 D CA 0.440 54.449 54.000 0.015 0.000 0.847 123 D CB -0.030 40.767 40.800 -0.004 0.000 0.988 123 D HN -0.151 nan 8.370 nan 0.000 0.480 124 V N 3.390 123.329 119.914 0.042 0.000 2.715 124 V HA 0.160 4.280 4.120 0.000 0.000 0.299 124 V C -1.951 174.207 176.094 0.108 0.000 1.054 124 V CA -0.961 61.381 62.300 0.071 0.000 1.077 124 V CB 1.145 33.030 31.823 0.103 0.000 0.972 124 V HN 0.093 nan 8.190 nan 0.000 0.484 125 P HA 0.426 nan 4.420 nan 0.000 0.292 125 P C -1.416 175.985 177.300 0.168 0.000 1.283 125 P CA -0.769 62.402 63.100 0.118 0.000 0.835 125 P CB 1.033 32.784 31.700 0.085 0.000 1.017 126 Q N 1.184 121.029 119.800 0.075 0.000 2.303 126 Q HA 0.544 4.884 4.340 0.000 0.000 0.267 126 Q C 0.647 176.614 176.000 -0.056 0.000 1.011 126 Q CA -0.434 55.351 55.803 -0.031 0.000 0.740 126 Q CB 1.635 30.335 28.738 -0.062 0.000 1.250 126 Q HN 0.643 nan 8.270 nan 0.000 0.458 127 S N 1.517 117.170 115.700 -0.078 0.000 2.737 127 S HA 0.206 4.676 4.470 0.000 0.000 0.249 127 S C 0.748 175.317 174.600 -0.051 0.000 1.415 127 S CA 0.392 58.562 58.200 -0.050 0.000 0.967 127 S CB 0.059 63.230 63.200 -0.049 0.000 0.937 127 S HN 0.740 nan 8.310 nan 0.000 0.574 128 A N -0.024 122.777 122.820 -0.033 0.000 3.065 128 A HA 0.527 4.847 4.320 0.000 0.000 0.262 128 A C 0.961 178.524 177.584 -0.036 0.000 1.901 128 A CA 1.327 53.348 52.037 -0.027 0.000 1.475 128 A CB -1.832 17.159 19.000 -0.015 0.000 0.984 128 A HN 1.445 nan 8.150 nan 0.000 0.618 129 E N -0.524 119.645 120.200 -0.052 0.000 3.109 129 E HA 0.490 4.840 4.350 0.000 0.000 0.280 129 E C 1.016 177.572 176.600 -0.074 0.000 1.141 129 E CA 0.527 56.886 56.400 -0.069 0.000 1.937 129 E CB -0.802 28.835 29.700 -0.106 0.000 2.201 129 E HN 2.302 nan 8.360 nan 0.000 1.007 130 G N -0.795 107.934 108.800 -0.118 0.000 3.055 130 G HA2 0.543 4.503 3.960 0.000 0.000 0.686 130 G HA3 0.543 4.503 3.960 0.000 0.000 0.686 130 G C 1.135 175.952 174.900 -0.137 0.000 1.087 130 G CA 0.779 45.814 45.100 -0.109 0.000 0.779 130 G HN 2.402 nan 8.290 nan 0.000 0.599 131 G N 0.318 109.022 108.800 -0.160 0.000 3.445 131 G HA2 0.248 4.208 3.960 0.000 0.000 0.680 131 G HA3 0.248 4.208 3.960 0.000 0.000 0.680 131 G C -0.143 174.652 174.900 -0.175 0.000 0.972 131 G CA 0.048 45.098 45.100 -0.083 0.000 0.798 131 G HN 1.658 nan 8.290 nan 0.000 0.461 132 F N 1.893 121.882 119.950 0.065 0.000 2.429 132 F HA 0.291 4.819 4.527 0.000 0.000 0.348 132 F C 1.750 177.595 175.800 0.074 0.000 1.109 132 F CA -0.112 57.929 58.000 0.069 0.000 1.232 132 F CB 0.788 39.831 39.000 0.072 0.000 1.157 132 F HN 0.465 nan 8.300 nan 0.000 0.564 133 D N 1.517 122.049 120.400 0.220 0.000 2.097 133 D HA -0.012 4.628 4.640 0.000 0.000 0.195 133 D C 0.536 176.940 176.300 0.174 0.000 0.989 133 D CA 1.373 55.474 54.000 0.169 0.000 0.827 133 D CB 0.023 40.912 40.800 0.148 0.000 0.966 133 D HN 0.439 nan 8.370 nan 0.000 0.456 134 A N -0.287 122.643 122.820 0.184 0.000 2.539 134 A HA 0.581 4.901 4.320 0.000 0.000 0.296 134 A C -1.232 176.416 177.584 0.106 0.000 1.073 134 A CA -0.558 51.551 52.037 0.121 0.000 0.700 134 A CB 2.172 21.192 19.000 0.033 0.000 1.296 134 A HN -0.088 nan 8.150 nan 0.000 0.405 135 V N 2.814 122.780 119.914 0.086 0.000 2.531 135 V HA 0.543 4.663 4.120 0.000 0.000 0.301 135 V C -0.402 175.728 176.094 0.061 0.000 1.034 135 V CA -0.307 62.018 62.300 0.041 0.000 0.865 135 V CB 1.416 33.291 31.823 0.087 0.000 0.995 135 V HN 0.872 nan 8.190 nan 0.000 0.424 136 I N 1.864 122.457 120.570 0.038 0.000 2.530 136 I HA 0.785 4.955 4.170 0.000 0.000 0.297 136 I C -0.608 175.585 176.117 0.126 0.000 1.011 136 I CA -0.397 60.953 61.300 0.083 0.000 1.107 136 I CB 1.936 39.964 38.000 0.048 0.000 1.285 136 I HN 0.656 nan 8.210 nan 0.000 0.436 137 C N 7.811 127.224 119.300 0.188 0.000 3.287 137 C HA 0.674 5.134 4.460 0.000 0.000 0.260 137 C C -1.029 174.100 174.990 0.232 0.000 1.133 137 C CA -0.212 58.955 59.018 0.248 0.000 1.402 137 C CB -0.324 27.635 27.740 0.366 0.000 1.832 137 C HN 0.748 nan 8.230 nan 0.000 0.509 138 L N 2.690 123.994 121.223 0.136 0.000 2.301 138 L HA 0.919 5.259 4.340 0.000 0.000 0.264 138 L C 1.210 178.003 176.870 -0.129 0.000 1.016 138 L CA 1.066 55.904 54.840 -0.003 0.000 0.821 138 L CB 1.391 43.410 42.059 -0.068 0.000 1.346 138 L HN 0.837 nan 8.230 nan 0.000 0.429 139 G N 1.695 110.276 108.800 -0.365 0.000 2.157 139 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 139 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 139 G C 0.594 175.621 174.900 0.212 0.000 0.979 139 G CA 0.603 45.593 45.100 -0.183 0.000 0.650 139 G HN 0.921 nan 8.290 nan 0.000 0.529 140 N N -1.238 117.644 118.700 0.303 0.000 2.815 140 N HA -0.184 4.556 4.740 0.000 0.000 0.249 140 N C 1.270 177.122 175.510 0.571 0.000 1.114 140 N CA 1.889 55.199 53.050 0.434 0.000 0.717 140 N CB -1.367 37.393 38.487 0.456 0.000 1.074 140 N HN 0.618 nan 8.380 nan 0.000 0.555 141 S N -0.870 115.126 115.700 0.494 0.000 2.395 141 S HA 0.030 4.500 4.470 0.000 0.000 0.225 141 S C 1.344 176.315 174.600 0.617 0.000 1.027 141 S CA 0.763 59.273 58.200 0.516 0.000 0.965 141 S CB -0.263 63.129 63.200 0.319 0.000 0.812 141 S HN 0.484 nan 8.310 nan 0.000 0.482 142 F N 2.923 123.080 119.950 0.345 0.000 2.154 142 F HA -0.199 4.328 4.527 0.000 0.000 0.301 142 F C 2.221 177.961 175.800 -0.101 0.000 1.087 142 F CA 1.048 59.037 58.000 -0.017 0.000 1.274 142 F CB -0.508 38.498 39.000 0.009 0.000 1.009 142 F HN 0.201 nan 8.300 nan 0.000 0.485 143 A N -1.241 121.617 122.820 0.064 0.000 2.225 143 A HA -0.199 4.121 4.320 0.000 0.000 0.215 143 A C 1.525 179.113 177.584 0.005 0.000 1.164 143 A CA 1.539 53.553 52.037 -0.038 0.000 0.710 143 A CB -1.202 17.928 19.000 0.218 0.000 0.780 143 A HN 0.606 nan 8.150 nan 0.000 0.473 144 H N -1.481 117.595 119.070 0.010 0.000 2.495 144 H HA 0.112 4.668 4.556 0.000 0.000 0.287 144 H C 0.503 175.801 175.328 -0.050 0.000 1.033 144 H CA 0.495 56.547 56.048 0.007 0.000 1.307 144 H CB -0.133 29.709 29.762 0.132 0.000 1.401 144 H HN 0.397 nan 8.280 nan 0.000 0.555 145 L N 3.644 124.796 121.223 -0.119 0.000 2.385 145 L HA 0.235 4.575 4.340 0.000 0.000 0.281 145 L C -2.428 174.421 176.870 -0.034 0.000 1.106 145 L CA -2.064 52.680 54.840 -0.161 0.000 0.856 145 L CB 0.352 42.065 42.059 -0.577 0.000 1.186 145 L HN -0.091 nan 8.230 nan 0.000 0.453 146 P HA 0.129 nan 4.420 nan 0.000 0.276 146 P C -1.065 176.298 177.300 0.105 0.000 1.244 146 P CA -0.344 62.836 63.100 0.133 0.000 0.801 146 P CB 0.580 32.347 31.700 0.112 0.000 1.006 147 D N 0.953 121.379 120.400 0.044 0.000 2.896 147 D HA 0.069 4.709 4.640 0.000 0.000 0.240 147 D C 0.505 176.850 176.300 0.075 0.000 1.193 147 D CA -0.225 53.678 54.000 -0.161 0.000 0.983 147 D CB -1.075 39.501 40.800 -0.374 0.000 1.074 147 D HN 0.136 nan 8.370 nan 0.000 0.496 148 C N 1.148 120.483 119.300 0.058 0.000 2.413 148 C HA -0.098 4.362 4.460 0.000 0.000 0.277 148 C C 2.746 177.760 174.990 0.039 0.000 1.265 148 C CA 1.411 60.471 59.018 0.069 0.000 1.752 148 C CB -0.917 26.847 27.740 0.039 0.000 1.998 148 C HN 0.705 nan 8.230 nan 0.000 0.489 149 K N -0.673 119.729 120.400 0.004 0.000 2.076 149 K HA 0.326 4.646 4.320 0.000 0.000 0.204 149 K C 1.855 178.460 176.600 0.008 0.000 1.051 149 K CA 2.181 58.465 56.287 -0.006 0.000 0.949 149 K CB -0.893 31.590 32.500 -0.029 0.000 0.726 149 K HN 0.936 nan 8.250 nan 0.000 0.443 150 G N 0.214 109.030 108.800 0.026 0.000 2.617 150 G HA2 -0.207 3.753 3.960 0.000 0.000 0.197 150 G HA3 -0.207 3.753 3.960 0.000 0.000 0.197 150 G C 0.630 175.552 174.900 0.037 0.000 1.017 150 G CA 0.754 45.901 45.100 0.079 0.000 0.713 150 G HN 0.678 nan 8.290 nan 0.000 0.481 151 D N 0.648 121.028 120.400 -0.033 0.000 2.363 151 D HA 0.244 4.884 4.640 0.000 0.000 0.214 151 D C 1.187 177.416 176.300 -0.118 0.000 1.093 151 D CA 0.668 54.638 54.000 -0.051 0.000 0.837 151 D CB -0.096 40.680 40.800 -0.039 0.000 0.948 151 D HN 0.547 nan 8.370 nan 0.000 0.507 152 Q N -0.540 119.116 119.800 -0.239 0.000 2.374 152 Q HA -0.241 4.099 4.340 0.000 0.000 0.218 152 Q C 1.110 176.928 176.000 -0.302 0.000 0.691 152 Q CA 1.084 56.622 55.803 -0.441 0.000 1.340 152 Q CB -2.101 26.454 28.738 -0.306 0.000 1.498 152 Q HN 0.518 nan 8.270 nan 0.000 0.739 153 S N -0.777 114.813 115.700 -0.183 0.000 2.447 153 S HA -0.139 4.331 4.470 0.000 0.000 0.233 153 S C 1.287 175.836 174.600 -0.086 0.000 1.006 153 S CA 1.209 59.344 58.200 -0.107 0.000 0.957 153 S CB 0.029 63.191 63.200 -0.064 0.000 0.773 153 S HN 0.452 nan 8.310 nan 0.000 0.507 154 E N 1.039 121.164 120.200 -0.126 0.000 2.153 154 E HA -0.120 4.230 4.350 0.000 0.000 0.194 154 E C 1.794 178.433 176.600 0.065 0.000 0.988 154 E CA 1.465 57.842 56.400 -0.037 0.000 0.811 154 E CB -0.341 29.338 29.700 -0.036 0.000 0.746 154 E HN 0.799 nan 8.360 nan 0.000 0.466 155 H N -0.339 118.698 119.070 -0.054 0.000 2.389 155 H HA 0.032 4.589 4.556 0.000 0.000 0.299 155 H C 2.166 177.512 175.328 0.029 0.000 1.081 155 H CA 0.564 56.636 56.048 0.040 0.000 1.345 155 H CB 0.141 29.936 29.762 0.054 0.000 1.393 155 H HN -0.042 nan 8.280 nan 0.000 0.520 156 R N 0.317 120.865 120.500 0.081 0.000 2.083 156 R HA -0.142 4.198 4.340 0.000 0.000 0.237 156 R C 2.178 178.480 176.300 0.004 0.000 1.137 156 R CA 1.116 57.220 56.100 0.006 0.000 0.951 156 R CB -0.241 30.046 30.300 -0.022 0.000 0.851 156 R HN 0.151 nan 8.270 nan 0.000 0.434 157 L N 0.206 121.444 121.223 0.025 0.000 1.988 157 L HA -0.075 4.265 4.340 0.000 0.000 0.207 157 L C 2.212 179.121 176.870 0.064 0.000 1.071 157 L CA 2.137 56.998 54.840 0.035 0.000 0.744 157 L CB -0.921 41.164 42.059 0.043 0.000 0.893 157 L HN 0.204 nan 8.230 nan 0.000 0.433 158 A N -0.778 122.102 122.820 0.100 0.000 1.903 158 A HA -0.230 4.090 4.320 0.000 0.000 0.219 158 A C 2.144 179.788 177.584 0.100 0.000 1.191 158 A CA 2.136 54.254 52.037 0.136 0.000 0.638 158 A CB -0.952 18.063 19.000 0.025 0.000 0.823 158 A HN 0.417 nan 8.150 nan 0.000 0.451 159 L N -0.436 120.797 121.223 0.017 0.000 2.093 159 L HA -0.108 4.232 4.340 0.000 0.000 0.208 159 L C 3.090 179.891 176.870 -0.115 0.000 1.085 159 L CA 2.363 57.134 54.840 -0.114 0.000 0.755 159 L CB -1.508 40.407 42.059 -0.239 0.000 0.904 159 L HN 0.576 nan 8.230 nan 0.000 0.435 160 K N -0.197 120.152 120.400 -0.084 0.000 2.063 160 K HA -0.194 4.127 4.320 0.000 0.000 0.208 160 K C 1.871 178.428 176.600 -0.073 0.000 1.048 160 K CA 1.831 58.053 56.287 -0.108 0.000 0.928 160 K CB -1.032 31.431 32.500 -0.062 0.000 0.713 160 K HN 0.422 nan 8.250 nan 0.000 0.442 161 N N 0.263 118.974 118.700 0.018 0.000 2.142 161 N HA 0.001 4.741 4.740 0.000 0.000 0.186 161 N C 1.875 177.429 175.510 0.073 0.000 1.023 161 N CA 1.470 54.557 53.050 0.063 0.000 0.852 161 N CB -0.200 38.367 38.487 0.134 0.000 0.998 161 N HN 0.508 nan 8.380 nan 0.000 0.424 162 I N 1.336 121.969 120.570 0.106 0.000 2.142 162 I HA -0.248 3.922 4.170 0.000 0.000 0.240 162 I C 2.369 178.504 176.117 0.030 0.000 1.078 162 I CA 1.125 62.504 61.300 0.132 0.000 1.343 162 I CB -0.481 37.636 38.000 0.195 0.000 1.046 162 I HN 0.035 nan 8.210 nan 0.000 0.405 163 A N 0.844 123.577 122.820 -0.145 0.000 1.909 163 A HA -0.357 3.963 4.320 0.000 0.000 0.221 163 A C 2.454 179.887 177.584 -0.252 0.000 1.223 163 A CA 3.032 54.772 52.037 -0.496 0.000 0.658 163 A CB -1.291 17.118 19.000 -0.985 0.000 0.831 163 A HN 0.567 nan 8.150 nan 0.000 0.462 164 S N -1.848 113.773 115.700 -0.133 0.000 2.515 164 S HA -0.034 4.436 4.470 0.000 0.000 0.231 164 S C 1.632 176.272 174.600 0.067 0.000 0.987 164 S CA 1.359 59.537 58.200 -0.036 0.000 0.936 164 S CB -0.325 62.864 63.200 -0.019 0.000 0.766 164 S HN 0.331 nan 8.310 nan 0.000 0.528 165 M N 1.704 121.371 119.600 0.111 0.000 2.557 165 M HA 0.259 4.739 4.480 0.000 0.000 0.259 165 M C 0.134 176.603 176.300 0.282 0.000 1.086 165 M CA 0.122 55.557 55.300 0.225 0.000 1.096 165 M CB -0.783 31.932 32.600 0.192 0.000 1.424 165 M HN 0.127 nan 8.290 nan 0.000 0.488 166 V N 2.611 122.658 119.914 0.221 0.000 2.364 166 V HA 0.190 4.310 4.120 0.000 0.000 0.272 166 V C 0.560 176.782 176.094 0.213 0.000 1.036 166 V CA -0.876 61.579 62.300 0.259 0.000 0.880 166 V CB 0.598 32.628 31.823 0.345 0.000 0.991 166 V HN 0.436 nan 8.190 nan 0.000 0.460 167 R N 4.588 125.193 120.500 0.174 0.000 2.774 167 R HA 0.586 4.926 4.340 0.000 0.000 0.269 167 R C 0.363 176.737 176.300 0.122 0.000 1.068 167 R CA -0.055 56.117 56.100 0.120 0.000 1.180 167 R CB 0.286 30.629 30.300 0.071 0.000 1.077 167 R HN 0.683 nan 8.270 nan 0.000 0.513 168 A N 0.983 123.859 122.820 0.093 0.000 2.566 168 A HA 0.348 4.668 4.320 0.000 0.000 0.245 168 A C 1.542 179.169 177.584 0.073 0.000 1.056 168 A CA 0.529 52.616 52.037 0.084 0.000 0.757 168 A CB -1.043 17.993 19.000 0.061 0.000 0.979 168 A HN 1.306 nan 8.150 nan 0.000 0.508 169 G N 1.670 110.512 108.800 0.069 0.000 2.212 169 G HA2 -0.061 3.899 3.960 0.000 0.000 0.266 169 G HA3 -0.061 3.899 3.960 0.000 0.000 0.266 169 G C 0.999 175.944 174.900 0.076 0.000 0.978 169 G CA 0.767 45.901 45.100 0.057 0.000 0.632 169 G HN 1.940 nan 8.290 nan 0.000 0.537 170 G N -0.798 108.061 108.800 0.099 0.000 2.543 170 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 170 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 170 G C -0.059 174.910 174.900 0.115 0.000 1.310 170 G CA -0.682 44.490 45.100 0.121 0.000 1.025 170 G HN 0.729 nan 8.290 nan 0.000 0.502 171 L N -0.684 120.607 121.223 0.114 0.000 2.333 171 L HA 0.561 4.901 4.340 0.000 0.000 0.269 171 L C -0.869 176.061 176.870 0.099 0.000 1.010 171 L CA -0.946 53.937 54.840 0.071 0.000 0.818 171 L CB 2.013 44.082 42.059 0.017 0.000 1.306 171 L HN 0.322 nan 8.230 nan 0.000 0.430 172 L N 2.734 124.010 121.223 0.087 0.000 2.333 172 L HA 0.625 4.965 4.340 0.000 0.000 0.280 172 L C -0.907 176.033 176.870 0.116 0.000 1.004 172 L CA -0.302 54.626 54.840 0.147 0.000 0.820 172 L CB 1.833 44.044 42.059 0.252 0.000 1.247 172 L HN 0.271 nan 8.230 nan 0.000 0.416 173 V N 6.935 126.933 119.914 0.140 0.000 2.378 173 V HA 0.593 4.713 4.120 0.000 0.000 0.288 173 V C -0.355 175.883 176.094 0.240 0.000 1.016 173 V CA -0.446 61.967 62.300 0.188 0.000 0.840 173 V CB 1.322 33.249 31.823 0.173 0.000 0.994 173 V HN 0.740 nan 8.190 nan 0.000 0.431 174 I N 4.779 125.517 120.570 0.281 0.000 2.685 174 I HA 0.539 4.709 4.170 0.000 0.000 0.289 174 I C -1.787 174.521 176.117 0.318 0.000 1.292 174 I CA -0.196 61.289 61.300 0.308 0.000 1.050 174 I CB 2.169 40.364 38.000 0.324 0.000 1.301 174 I HN 0.817 nan 8.210 nan 0.000 0.425 175 D N 4.956 125.492 120.400 0.227 0.000 2.450 175 D HA 0.636 5.276 4.640 0.000 0.000 0.238 175 D C -1.210 175.117 176.300 0.045 0.000 1.020 175 D CA -0.233 53.815 54.000 0.079 0.000 1.010 175 D CB 1.572 42.446 40.800 0.124 0.000 1.342 175 D HN 0.630 nan 8.370 nan 0.000 0.530 176 H N -2.703 116.410 119.070 0.071 0.000 2.996 176 H HA 0.541 5.097 4.556 0.000 0.000 0.368 176 H C -0.352 174.966 175.328 -0.017 0.000 1.185 176 H CA -1.028 55.054 56.048 0.057 0.000 1.160 176 H CB 0.953 30.656 29.762 -0.098 0.000 1.820 176 H HN 0.331 nan 8.280 nan 0.000 0.547 177 R N 0.481 120.922 120.500 -0.099 0.000 2.861 177 R HA -0.014 4.327 4.340 0.000 0.000 0.268 177 R C 0.109 176.167 176.300 -0.405 0.000 1.027 177 R CA -0.224 55.455 56.100 -0.701 0.000 1.163 177 R CB 0.234 29.907 30.300 -1.045 0.000 1.060 177 R HN 0.720 nan 8.270 nan 0.000 0.483 178 N N 1.934 120.311 118.700 -0.538 0.000 2.549 178 N HA -0.057 4.683 4.740 0.000 0.000 0.267 178 N C -0.186 175.206 175.510 -0.197 0.000 1.182 178 N CA 0.401 53.310 53.050 -0.235 0.000 1.019 178 N CB 0.049 38.265 38.487 -0.451 0.000 1.380 178 N HN 0.436 nan 8.380 nan 0.000 0.505 179 Y N 1.007 121.356 120.300 0.082 0.000 2.516 179 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 179 Y C 1.506 177.425 175.900 0.032 0.000 1.131 179 Y CA 0.431 58.534 58.100 0.004 0.000 1.281 179 Y CB 0.188 38.629 38.460 -0.032 0.000 1.013 179 Y HN 0.425 nan 8.280 nan 0.000 0.554 180 D N -1.245 119.272 120.400 0.196 0.000 2.092 180 D HA -0.224 4.416 4.640 0.000 0.000 0.193 180 D C 2.088 178.478 176.300 0.151 0.000 0.994 180 D CA 1.735 55.833 54.000 0.164 0.000 0.828 180 D CB -0.397 40.519 40.800 0.193 0.000 0.963 180 D HN 0.415 nan 8.370 nan 0.000 0.450 181 H N -0.235 118.840 119.070 0.008 0.000 2.387 181 H HA -0.045 4.512 4.556 0.000 0.000 0.299 181 H C 2.183 177.475 175.328 -0.060 0.000 1.090 181 H CA 0.745 56.764 56.048 -0.048 0.000 1.332 181 H CB 0.055 29.746 29.762 -0.119 0.000 1.386 181 H HN 0.148 nan 8.280 nan 0.000 0.516 182 I N 0.130 120.686 120.570 -0.023 0.000 2.163 182 I HA -0.273 3.897 4.170 0.000 0.000 0.240 182 I C 2.166 178.246 176.117 -0.062 0.000 1.081 182 I CA 0.471 61.724 61.300 -0.079 0.000 1.353 182 I CB -0.061 37.920 38.000 -0.031 0.000 1.054 182 I HN 0.206 nan 8.210 nan 0.000 0.407 183 L N 0.526 121.750 121.223 0.001 0.000 2.127 183 L HA -0.211 4.129 4.340 0.000 0.000 0.211 183 L C 2.720 179.564 176.870 -0.044 0.000 1.089 183 L CA 2.179 57.011 54.840 -0.012 0.000 0.757 183 L CB -1.177 40.891 42.059 0.014 0.000 0.899 183 L HN 0.361 nan 8.230 nan 0.000 0.434 184 S N -2.372 113.290 115.700 -0.063 0.000 2.501 184 S HA -0.057 4.413 4.470 0.000 0.000 0.220 184 S C 1.638 176.153 174.600 -0.141 0.000 0.997 184 S CA 0.820 58.973 58.200 -0.079 0.000 0.919 184 S CB -0.368 62.811 63.200 -0.034 0.000 0.778 184 S HN 0.540 nan 8.310 nan 0.000 0.523 185 T N -2.919 111.496 114.554 -0.231 0.000 3.069 185 T HA 0.464 4.814 4.350 0.000 0.000 0.252 185 T C 1.584 176.194 174.700 -0.150 0.000 1.053 185 T CA 0.428 62.389 62.100 -0.231 0.000 0.964 185 T CB -0.253 68.408 68.868 -0.345 0.000 1.005 185 T HN 0.974 nan 8.240 nan 0.000 0.532 186 G N 0.829 109.558 108.800 -0.119 0.000 2.244 186 G HA2 -0.278 3.682 3.960 0.000 0.000 0.274 186 G HA3 -0.278 3.682 3.960 0.000 0.000 0.274 186 G C 0.177 175.019 174.900 -0.096 0.000 1.002 186 G CA 0.259 45.305 45.100 -0.089 0.000 0.740 186 G HN 0.758 nan 8.290 nan 0.000 0.516 187 C N -0.555 118.672 119.300 -0.122 0.000 2.698 187 C HA 0.833 5.293 4.460 0.000 0.000 0.309 187 C C 0.531 175.450 174.990 -0.118 0.000 1.186 187 C CA -0.274 58.676 59.018 -0.112 0.000 1.474 187 C CB 1.880 29.555 27.740 -0.109 0.000 2.020 187 C HN 1.166 nan 8.230 nan 0.000 0.474 188 A N 4.206 126.958 122.820 -0.113 0.000 2.654 188 A HA 0.640 4.960 4.320 0.000 0.000 0.345 188 A C -2.141 175.379 177.584 -0.107 0.000 1.368 188 A CA -0.887 51.074 52.037 -0.128 0.000 0.895 188 A CB -0.246 18.674 19.000 -0.132 0.000 1.143 188 A HN 0.734 nan 8.150 nan 0.000 0.490 189 P HA 0.369 nan 4.420 nan 0.000 0.274 189 P C -2.729 174.572 177.300 0.002 0.000 1.237 189 P CA -0.939 62.132 63.100 -0.048 0.000 0.793 189 P CB 0.761 32.437 31.700 -0.040 0.000 0.977 190 P HA 0.190 nan 4.420 nan 0.000 0.284 190 P C 0.559 177.918 177.300 0.099 0.000 1.292 190 P CA -0.039 63.144 63.100 0.138 0.000 0.800 190 P CB 0.303 32.123 31.700 0.200 0.000 1.188 191 G N -0.004 108.869 108.800 0.123 0.000 2.168 191 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 191 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 191 G C 0.825 175.766 174.900 0.068 0.000 0.977 191 G CA 0.293 45.446 45.100 0.087 0.000 0.659 191 G HN 0.492 nan 8.290 nan 0.000 0.533 192 K N 0.283 120.728 120.400 0.075 0.000 2.354 192 K HA 0.149 4.469 4.320 0.000 0.000 0.194 192 K C 0.903 177.581 176.600 0.131 0.000 1.038 192 K CA -0.380 55.940 56.287 0.056 0.000 1.052 192 K CB -0.126 32.369 32.500 -0.008 0.000 0.861 192 K HN 0.464 nan 8.250 nan 0.000 0.535 193 N N 2.128 120.928 118.700 0.166 0.000 2.447 193 N HA -0.056 4.684 4.740 0.000 0.000 0.263 193 N C 0.850 176.348 175.510 -0.020 0.000 1.226 193 N CA 0.225 53.378 53.050 0.173 0.000 0.906 193 N CB 0.627 39.232 38.487 0.196 0.000 1.060 193 N HN 0.140 nan 8.380 nan 0.000 0.468 194 I N 1.103 121.492 120.570 -0.301 0.000 3.860 194 I HA 0.078 4.248 4.170 0.000 0.000 0.319 194 I C 0.360 176.164 176.117 -0.522 0.000 1.279 194 I CA -0.073 60.961 61.300 -0.444 0.000 1.220 194 I CB -0.123 37.403 38.000 -0.791 0.000 1.027 194 I HN 0.306 nan 8.210 nan 0.000 0.428 195 Y N 0.730 120.817 120.300 -0.356 0.000 2.343 195 Y HA 0.239 4.789 4.550 0.000 0.000 0.294 195 Y C 0.100 175.628 175.900 -0.621 0.000 1.122 195 Y CA 0.385 58.123 58.100 -0.603 0.000 1.173 195 Y CB 0.021 38.018 38.460 -0.772 0.000 1.077 195 Y HN 0.034 nan 8.280 nan 0.000 0.542 196 Y N 0.138 120.473 120.300 0.058 0.000 2.315 196 Y HA 0.355 4.905 4.550 0.000 0.000 0.324 196 Y C -0.417 175.495 175.900 0.020 0.000 1.062 196 Y CA -1.770 56.358 58.100 0.047 0.000 1.159 196 Y CB 1.215 39.686 38.460 0.019 0.000 1.145 196 Y HN -0.334 nan 8.280 nan 0.000 0.442 197 K N 1.955 122.424 120.400 0.114 0.000 2.416 197 K HA 0.262 4.582 4.320 0.000 0.000 0.283 197 K C 0.359 177.012 176.600 0.088 0.000 1.037 197 K CA 0.073 56.412 56.287 0.086 0.000 0.995 197 K CB 0.654 33.187 32.500 0.055 0.000 0.938 197 K HN 0.577 nan 8.250 nan 0.000 0.475 198 S N 2.083 117.824 115.700 0.069 0.000 2.669 198 S HA 0.177 4.647 4.470 0.000 0.000 0.270 198 S C 0.076 174.704 174.600 0.046 0.000 1.225 198 S CA -0.301 57.926 58.200 0.045 0.000 0.991 198 S CB 0.637 63.868 63.200 0.052 0.000 0.987 198 S HN 0.735 nan 8.310 nan 0.000 0.552 199 D N 1.108 121.530 120.400 0.037 0.000 2.525 199 D HA 0.163 4.803 4.640 0.000 0.000 0.231 199 D C -0.003 176.324 176.300 0.045 0.000 1.216 199 D CA -0.393 53.631 54.000 0.039 0.000 0.813 199 D CB -0.448 40.370 40.800 0.031 0.000 1.108 199 D HN 0.305 nan 8.370 nan 0.000 0.524 200 L N 1.393 122.647 121.223 0.052 0.000 2.543 200 L HA 0.228 4.568 4.340 0.000 0.000 0.285 200 L C 0.575 177.496 176.870 0.085 0.000 1.236 200 L CA 0.703 55.587 54.840 0.072 0.000 0.871 200 L CB 0.681 42.798 42.059 0.098 0.000 1.121 200 L HN -0.018 nan 8.230 nan 0.000 0.501 201 T N 4.862 119.466 114.554 0.084 0.000 2.771 201 T HA 0.547 4.897 4.350 0.000 0.000 0.281 201 T C -0.449 174.314 174.700 0.106 0.000 0.982 201 T CA -0.668 61.483 62.100 0.084 0.000 0.978 201 T CB 0.224 69.129 68.868 0.061 0.000 0.930 201 T HN 0.515 nan 8.240 nan 0.000 0.447 202 K N 3.721 124.193 120.400 0.122 0.000 2.371 202 K HA 0.488 4.808 4.320 0.000 0.000 0.251 202 K C -1.182 175.482 176.600 0.107 0.000 0.934 202 K CA -1.125 55.253 56.287 0.151 0.000 0.798 202 K CB 1.796 34.443 32.500 0.245 0.000 1.204 202 K HN 0.484 nan 8.250 nan 0.000 0.427 203 D N 1.548 121.994 120.400 0.077 0.000 2.175 203 D HA 0.331 4.971 4.640 0.000 0.000 0.248 203 D C -0.709 175.567 176.300 -0.040 0.000 1.047 203 D CA -0.364 53.647 54.000 0.019 0.000 0.883 203 D CB 2.250 43.047 40.800 -0.004 0.000 1.180 203 D HN 0.050 nan 8.370 nan 0.000 0.438 204 V N 1.716 121.558 119.914 -0.120 0.000 2.487 204 V HA 0.267 4.387 4.120 0.000 0.000 0.298 204 V C 0.339 176.289 176.094 -0.240 0.000 1.028 204 V CA -0.639 61.477 62.300 -0.307 0.000 0.860 204 V CB 2.026 33.619 31.823 -0.384 0.000 0.991 204 V HN 0.472 nan 8.190 nan 0.000 0.427 205 T N 3.428 117.830 114.554 -0.252 0.000 2.806 205 T HA 0.390 4.740 4.350 0.000 0.000 0.290 205 T C 0.129 174.715 174.700 -0.189 0.000 0.966 205 T CA -0.058 61.937 62.100 -0.175 0.000 1.060 205 T CB 0.821 69.607 68.868 -0.137 0.000 0.927 205 T HN 0.744 nan 8.240 nan 0.000 0.485 206 T N 3.404 117.873 114.554 -0.141 0.000 2.758 206 T HA 0.432 4.782 4.350 0.000 0.000 0.285 206 T C -0.148 174.505 174.700 -0.078 0.000 0.981 206 T CA -0.611 61.419 62.100 -0.116 0.000 0.965 206 T CB 0.845 69.650 68.868 -0.106 0.000 0.927 206 T HN 0.409 nan 8.240 nan 0.000 0.448 207 S N 2.610 118.273 115.700 -0.061 0.000 2.530 207 S HA 0.511 4.981 4.470 0.000 0.000 0.322 207 S C -0.148 174.434 174.600 -0.030 0.000 1.085 207 S CA -0.713 57.460 58.200 -0.044 0.000 1.096 207 S CB 1.045 64.220 63.200 -0.041 0.000 0.988 207 S HN 0.506 nan 8.310 nan 0.000 0.466 208 V N 4.510 124.405 119.914 -0.032 0.000 2.370 208 V HA 0.435 4.555 4.120 0.000 0.000 0.283 208 V C -0.484 175.596 176.094 -0.024 0.000 1.023 208 V CA -0.728 61.554 62.300 -0.030 0.000 0.857 208 V CB 1.311 33.114 31.823 -0.035 0.000 0.985 208 V HN 0.708 nan 8.190 nan 0.000 0.443 209 L N 7.382 128.595 121.223 -0.017 0.000 2.276 209 L HA 0.623 4.963 4.340 0.000 0.000 0.286 209 L C -0.551 176.326 176.870 0.012 0.000 1.024 209 L CA 0.260 55.100 54.840 -0.000 0.000 0.826 209 L CB 0.887 42.956 42.059 0.018 0.000 1.211 209 L HN 0.544 nan 8.230 nan 0.000 0.422 210 I N 5.942 126.514 120.570 0.003 0.000 2.330 210 I HA 0.349 4.519 4.170 0.000 0.000 0.289 210 I C -0.627 175.497 176.117 0.013 0.000 1.001 210 I CA -0.628 60.677 61.300 0.010 0.000 1.193 210 I CB 1.627 39.624 38.000 -0.006 0.000 1.345 210 I HN 0.217 nan 8.210 nan 0.000 0.461 211 V N 6.672 126.608 119.914 0.037 0.000 2.370 211 V HA 0.273 4.393 4.120 0.000 0.000 0.279 211 V C 0.294 176.400 176.094 0.020 0.000 1.029 211 V CA -0.670 61.633 62.300 0.005 0.000 0.870 211 V CB 0.950 32.747 31.823 -0.044 0.000 0.984 211 V HN 0.854 nan 8.190 nan 0.000 0.451 212 N N 5.104 123.806 118.700 0.003 0.000 2.714 212 N HA -0.207 4.533 4.740 0.000 0.000 0.253 212 N C 0.679 176.197 175.510 0.013 0.000 1.024 212 N CA 0.952 54.005 53.050 0.006 0.000 0.726 212 N CB -0.953 37.538 38.487 0.007 0.000 0.908 212 N HN 0.907 nan 8.380 nan 0.000 0.542 213 N N -1.921 116.785 118.700 0.009 0.000 2.713 213 N HA -0.240 4.500 4.740 0.000 0.000 0.251 213 N C -0.211 175.308 175.510 0.015 0.000 1.117 213 N CA 1.352 54.408 53.050 0.009 0.000 0.770 213 N CB -0.346 38.145 38.487 0.006 0.000 1.137 213 N HN 0.650 nan 8.380 nan 0.000 0.566 214 K N 0.675 121.091 120.400 0.027 0.000 2.413 214 K HA 0.536 4.856 4.320 0.000 0.000 0.257 214 K C -0.292 176.319 176.600 0.017 0.000 0.946 214 K CA -0.300 56.003 56.287 0.027 0.000 0.823 214 K CB 1.425 33.958 32.500 0.055 0.000 1.109 214 K HN 0.097 nan 8.250 nan 0.000 0.427 215 A N 3.293 126.093 122.820 -0.033 0.000 2.587 215 A HA -0.061 4.260 4.320 0.000 0.000 0.235 215 A C 0.373 177.854 177.584 -0.172 0.000 1.044 215 A CA 0.566 52.550 52.037 -0.088 0.000 0.754 215 A CB 0.009 18.929 19.000 -0.133 0.000 0.968 215 A HN 0.991 nan 8.150 nan 0.000 0.509 216 H N 1.390 120.332 119.070 -0.213 0.000 3.580 216 H HA 0.402 4.958 4.556 0.000 0.000 0.245 216 H C -0.264 174.943 175.328 -0.202 0.000 1.015 216 H CA 0.929 56.877 56.048 -0.166 0.000 1.113 216 H CB 0.511 30.263 29.762 -0.018 0.000 1.469 216 H HN 0.743 nan 8.280 nan 0.000 0.554 217 M N 1.166 120.701 119.600 -0.108 0.000 2.490 217 M HA 0.342 4.822 4.480 0.000 0.000 0.286 217 M C -2.191 174.067 176.300 -0.069 0.000 1.185 217 M CA -0.580 54.676 55.300 -0.074 0.000 0.912 217 M CB 2.522 35.167 32.600 0.075 0.000 1.744 217 M HN -0.178 nan 8.290 nan 0.000 0.494 218 V N 2.536 122.424 119.914 -0.043 0.000 2.483 218 V HA 0.605 4.725 4.120 0.000 0.000 0.297 218 V C -0.644 175.511 176.094 0.102 0.000 1.027 218 V CA -0.340 61.971 62.300 0.018 0.000 0.855 218 V CB 2.115 33.956 31.823 0.031 0.000 0.995 218 V HN 0.908 nan 8.190 nan 0.000 0.424 219 T N 6.722 121.309 114.554 0.056 0.000 2.812 219 T HA 0.645 4.995 4.350 0.000 0.000 0.282 219 T C -0.605 174.097 174.700 0.004 0.000 0.990 219 T CA -0.324 61.805 62.100 0.049 0.000 0.960 219 T CB 0.929 69.799 68.868 0.003 0.000 0.948 219 T HN 0.352 nan 8.240 nan 0.000 0.438 220 L N 3.455 124.684 121.223 0.009 0.000 2.325 220 L HA 0.512 4.852 4.340 0.000 0.000 0.281 220 L C -0.339 176.368 176.870 -0.271 0.000 1.004 220 L CA -0.819 53.907 54.840 -0.190 0.000 0.823 220 L CB 1.501 43.423 42.059 -0.228 0.000 1.236 220 L HN 0.520 nan 8.230 nan 0.000 0.415 221 D N 3.276 123.472 120.400 -0.341 0.000 2.441 221 D HA 0.272 4.912 4.640 0.000 0.000 0.231 221 D C -0.848 175.195 176.300 -0.428 0.000 1.073 221 D CA -0.211 53.615 54.000 -0.290 0.000 0.850 221 D CB 1.498 42.197 40.800 -0.169 0.000 1.062 221 D HN 0.262 nan 8.370 nan 0.000 0.524 222 Y N 0.813 120.823 120.300 -0.483 0.000 2.304 222 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 222 Y C 1.072 176.749 175.900 -0.371 0.000 1.123 222 Y CA -0.030 57.738 58.100 -0.553 0.000 1.218 222 Y CB 1.504 39.249 38.460 -1.192 0.000 1.207 222 Y HN 0.034 nan 8.280 nan 0.000 0.495 223 T N 4.021 118.570 114.554 -0.008 0.000 2.812 223 T HA 0.515 4.865 4.350 0.000 0.000 0.282 223 T C -0.967 173.796 174.700 0.104 0.000 0.990 223 T CA -0.737 61.388 62.100 0.041 0.000 0.960 223 T CB 0.605 69.483 68.868 0.018 0.000 0.948 223 T HN 0.498 nan 8.240 nan 0.000 0.438 224 V N 0.279 120.280 119.914 0.145 0.000 2.680 224 V HA 1.030 5.150 4.120 0.000 0.000 0.309 224 V C -0.255 175.911 176.094 0.120 0.000 1.052 224 V CA -0.815 61.581 62.300 0.160 0.000 0.908 224 V CB 0.862 32.824 31.823 0.232 0.000 1.001 224 V HN 0.984 nan 8.190 nan 0.000 0.431 237 L N 1.848 123.106 121.223 0.058 0.000 2.265 237 L HA 0.863 5.203 4.340 0.000 0.000 0.289 237 L C -0.105 176.814 176.870 0.081 0.000 1.033 237 L CA -0.001 54.879 54.840 0.066 0.000 0.814 237 L CB 1.621 43.710 42.059 0.051 0.000 1.203 237 L HN 0.314 nan 8.230 nan 0.000 0.423 238 S N 3.489 119.254 115.700 0.109 0.000 2.588 238 S HA 0.680 5.150 4.470 0.000 0.000 0.275 238 S C -1.379 173.337 174.600 0.192 0.000 1.130 238 S CA -0.887 57.397 58.200 0.141 0.000 0.855 238 S CB 1.932 65.224 63.200 0.153 0.000 1.116 238 S HN 0.471 nan 8.310 nan 0.000 0.472 239 K N 1.611 122.136 120.400 0.209 0.000 2.471 239 K HA 0.643 4.963 4.320 0.000 0.000 0.252 239 K C -1.426 175.341 176.600 0.277 0.000 0.938 239 K CA -0.495 55.888 56.287 0.160 0.000 0.796 239 K CB 1.396 33.943 32.500 0.078 0.000 1.161 239 K HN 0.536 nan 8.250 nan 0.000 0.425 240 F N -0.518 119.496 119.950 0.106 0.000 2.685 240 F HA 0.694 5.221 4.527 0.000 0.000 0.315 240 F C -1.130 174.749 175.800 0.131 0.000 1.126 240 F CA -1.373 56.688 58.000 0.101 0.000 0.950 240 F CB 1.411 40.487 39.000 0.127 0.000 1.360 240 F HN 0.362 nan 8.300 nan 0.000 0.469 241 R N 1.784 122.430 120.500 0.244 0.000 2.628 241 R HA 0.847 5.187 4.340 0.000 0.000 0.288 241 R C -2.457 173.956 176.300 0.190 0.000 0.980 241 R CA -0.546 55.623 56.100 0.115 0.000 0.891 241 R CB 1.826 32.147 30.300 0.035 0.000 1.188 241 R HN 0.940 nan 8.270 nan 0.000 0.450 242 L N 2.263 123.596 121.223 0.183 0.000 2.409 242 L HA 0.569 4.909 4.340 0.000 0.000 0.262 242 L C -0.700 176.145 176.870 -0.043 0.000 0.992 242 L CA -0.953 53.950 54.840 0.105 0.000 0.817 242 L CB 2.806 45.031 42.059 0.277 0.000 1.350 242 L HN 0.725 nan 8.230 nan 0.000 0.411 243 S N 0.322 115.851 115.700 -0.285 0.000 2.600 243 S HA 0.801 5.271 4.470 0.000 0.000 0.300 243 S C -1.547 172.688 174.600 -0.608 0.000 1.087 243 S CA -0.457 57.585 58.200 -0.264 0.000 0.965 243 S CB 1.728 64.866 63.200 -0.103 0.000 1.089 243 S HN 0.333 nan 8.310 nan 0.000 0.496 244 Y N 0.045 120.314 120.300 -0.053 0.000 2.588 244 Y HA 0.417 4.967 4.550 0.000 0.000 0.343 244 Y C -1.024 174.789 175.900 -0.145 0.000 1.065 244 Y CA -0.988 57.047 58.100 -0.108 0.000 1.038 244 Y CB 1.178 39.594 38.460 -0.072 0.000 1.297 244 Y HN 0.695 nan 8.280 nan 0.000 0.467 245 Y N 5.135 125.362 120.300 -0.122 0.000 2.327 245 Y HA 0.410 4.960 4.550 0.000 0.000 0.336 245 Y C -2.296 173.387 175.900 -0.361 0.000 1.035 245 Y CA -2.858 55.152 58.100 -0.150 0.000 1.165 245 Y CB 1.409 39.872 38.460 0.004 0.000 1.181 245 Y HN 0.238 nan 8.280 nan 0.000 0.494 246 P HA 0.020 nan 4.420 nan 0.000 0.249 246 P C -0.964 176.106 177.300 -0.383 0.000 1.737 246 P CA 0.458 62.973 63.100 -0.975 0.000 1.128 246 P CB -0.517 30.831 31.700 -0.586 0.000 1.942 247 H N 1.041 119.954 119.070 -0.263 0.000 3.026 247 H HA 0.079 4.635 4.556 0.000 0.000 0.289 247 H C 0.415 175.714 175.328 -0.048 0.000 1.022 247 H CA -0.409 55.657 56.048 0.030 0.000 1.477 247 H CB 0.581 30.368 29.762 0.043 0.000 1.510 247 H HN 0.341 nan 8.280 nan 0.000 0.535 248 C N 4.633 123.957 119.300 0.040 0.000 2.527 248 C HA -0.073 4.387 4.460 0.000 0.000 0.396 248 C C 2.165 177.153 174.990 -0.003 0.000 1.289 248 C CA -0.566 58.469 59.018 0.029 0.000 2.047 248 C CB -0.019 27.740 27.740 0.031 0.000 2.568 248 C HN 0.823 nan 8.230 nan 0.000 0.573 249 L N 4.752 125.943 121.223 -0.054 0.000 2.010 249 L HA -0.211 4.129 4.340 0.000 0.000 0.219 249 L C 2.428 179.319 176.870 0.034 0.000 1.077 249 L CA 2.838 57.625 54.840 -0.088 0.000 0.773 249 L CB -0.885 40.879 42.059 -0.492 0.000 0.892 249 L HN 0.824 nan 8.230 nan 0.000 0.436 250 A N -1.689 121.131 122.820 -0.000 0.000 1.902 250 A HA -0.238 4.083 4.320 0.000 0.000 0.217 250 A C 2.536 180.145 177.584 0.042 0.000 1.181 250 A CA 2.171 54.217 52.037 0.015 0.000 0.623 250 A CB -1.193 17.812 19.000 0.008 0.000 0.818 250 A HN 0.618 nan 8.150 nan 0.000 0.443 251 S N -1.689 114.043 115.700 0.053 0.000 2.368 251 S HA -0.146 4.324 4.470 0.000 0.000 0.224 251 S C 1.826 176.466 174.600 0.065 0.000 1.029 251 S CA 1.504 59.729 58.200 0.043 0.000 0.988 251 S CB -0.540 62.678 63.200 0.031 0.000 0.838 251 S HN 0.485 nan 8.310 nan 0.000 0.462 252 F N 2.333 122.282 119.950 -0.002 0.000 2.102 252 F HA -0.021 4.506 4.527 0.000 0.000 0.298 252 F C 2.546 178.324 175.800 -0.036 0.000 1.105 252 F CA 2.006 60.027 58.000 0.035 0.000 1.239 252 F CB -1.048 38.075 39.000 0.205 0.000 0.991 252 F HN 0.188 nan 8.300 nan 0.000 0.474 253 T N 0.084 114.726 114.554 0.146 0.000 2.624 253 T HA -0.289 4.061 4.350 0.000 0.000 0.268 253 T C 1.792 176.459 174.700 -0.055 0.000 1.041 253 T CA 2.099 64.213 62.100 0.023 0.000 1.159 253 T CB -0.432 68.450 68.868 0.024 0.000 0.863 253 T HN 0.367 nan 8.240 nan 0.000 0.434 254 E N 0.197 120.372 120.200 -0.043 0.000 2.049 254 E HA -0.135 4.215 4.350 0.000 0.000 0.198 254 E C 2.232 178.778 176.600 -0.089 0.000 1.007 254 E CA 0.910 57.280 56.400 -0.050 0.000 0.809 254 E CB -0.240 29.440 29.700 -0.033 0.000 0.749 254 E HN 0.161 nan 8.360 nan 0.000 0.450 255 L N 0.639 121.768 121.223 -0.156 0.000 2.021 255 L HA -0.236 4.104 4.340 0.000 0.000 0.215 255 L C 2.288 179.011 176.870 -0.244 0.000 1.074 255 L CA 1.616 56.321 54.840 -0.226 0.000 0.760 255 L CB -0.927 40.907 42.059 -0.375 0.000 0.889 255 L HN 0.221 nan 8.230 nan 0.000 0.433 256 L N -1.609 119.427 121.223 -0.311 0.000 2.083 256 L HA -0.240 4.100 4.340 0.000 0.000 0.209 256 L C 2.563 179.482 176.870 0.083 0.000 1.083 256 L CA 0.957 55.709 54.840 -0.147 0.000 0.752 256 L CB -0.428 41.531 42.059 -0.166 0.000 0.899 256 L HN 0.367 nan 8.230 nan 0.000 0.433 257 Q N -0.292 119.538 119.800 0.050 0.000 2.084 257 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 257 Q C 2.454 178.512 176.000 0.096 0.000 0.978 257 Q CA 1.603 57.464 55.803 0.095 0.000 0.844 257 Q CB -0.250 28.513 28.738 0.043 0.000 0.898 257 Q HN 0.559 nan 8.270 nan 0.000 0.426 258 A N 0.798 123.634 122.820 0.027 0.000 1.972 258 A HA -0.089 4.231 4.320 0.000 0.000 0.219 258 A C 2.214 179.800 177.584 0.002 0.000 1.169 258 A CA 1.461 53.503 52.037 0.008 0.000 0.635 258 A CB -0.613 18.372 19.000 -0.026 0.000 0.810 258 A HN 0.397 nan 8.150 nan 0.000 0.446 259 A N -1.273 121.540 122.820 -0.013 0.000 1.969 259 A HA 0.109 4.429 4.320 0.000 0.000 0.218 259 A C 1.579 179.032 177.584 -0.219 0.000 1.169 259 A CA 1.157 53.120 52.037 -0.125 0.000 0.635 259 A CB -0.562 18.317 19.000 -0.201 0.000 0.810 259 A HN 0.465 nan 8.150 nan 0.000 0.445 260 F N -0.382 119.557 119.950 -0.018 0.000 2.765 260 F HA 0.349 4.876 4.527 0.000 0.000 0.302 260 F C 1.762 177.566 175.800 0.008 0.000 1.111 260 F CA 0.227 58.230 58.000 0.004 0.000 1.359 260 F CB -0.232 38.777 39.000 0.015 0.000 1.097 260 F HN 0.314 nan 8.300 nan 0.000 0.577 261 G N 0.431 109.308 108.800 0.127 0.000 2.249 261 G HA2 -0.054 3.906 3.960 0.000 0.000 0.273 261 G HA3 -0.054 3.906 3.960 0.000 0.000 0.273 261 G C 1.286 176.241 174.900 0.091 0.000 1.036 261 G CA 0.245 45.394 45.100 0.083 0.000 0.824 261 G HN 1.163 nan 8.290 nan 0.000 0.504 262 G N -1.373 107.493 108.800 0.110 0.000 2.199 262 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 262 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 262 G C 0.361 175.308 174.900 0.078 0.000 0.982 262 G CA 0.929 46.077 45.100 0.079 0.000 0.632 262 G HN 1.024 nan 8.290 nan 0.000 0.529 263 K N 0.918 121.384 120.400 0.110 0.000 2.432 263 K HA 0.555 4.875 4.320 0.000 0.000 0.226 263 K C 0.069 176.710 176.600 0.068 0.000 1.057 263 K CA 0.287 56.625 56.287 0.085 0.000 1.034 263 K CB 0.643 33.196 32.500 0.088 0.000 1.561 263 K HN 0.953 nan 8.250 nan 0.000 0.492 264 C N -0.860 118.442 119.300 0.004 0.000 3.176 264 C HA 0.396 4.856 4.460 0.000 0.000 0.343 264 C C -1.905 173.061 174.990 -0.040 0.000 1.332 264 C CA -1.058 57.903 59.018 -0.095 0.000 1.200 264 C CB 1.569 29.138 27.740 -0.285 0.000 1.440 264 C HN 0.700 nan 8.230 nan 0.000 0.458 265 Q N 0.927 120.696 119.800 -0.053 0.000 2.304 265 Q HA 0.544 4.884 4.340 0.000 0.000 0.270 265 Q C -1.646 174.377 176.000 0.038 0.000 1.035 265 Q CA -0.230 55.585 55.803 0.020 0.000 0.781 265 Q CB 1.540 30.294 28.738 0.028 0.000 1.261 265 Q HN 0.863 nan 8.270 nan 0.000 0.444 266 H N 1.459 120.532 119.070 0.005 0.000 2.600 266 H HA 0.644 5.200 4.556 0.000 0.000 0.357 266 H C -1.450 173.933 175.328 0.092 0.000 1.106 266 H CA -0.222 55.850 56.048 0.040 0.000 1.193 266 H CB 1.613 31.400 29.762 0.042 0.000 1.594 266 H HN 0.755 nan 8.280 nan 0.000 0.526 267 S N 3.035 118.944 115.700 0.349 0.000 2.651 267 S HA 0.645 5.115 4.470 0.000 0.000 0.279 267 S C -1.346 173.495 174.600 0.402 0.000 1.148 267 S CA -0.847 57.642 58.200 0.481 0.000 0.837 267 S CB 1.907 65.259 63.200 0.253 0.000 1.138 267 S HN 0.279 nan 8.310 nan 0.000 0.478 268 V N 1.818 121.953 119.914 0.368 0.000 2.487 268 V HA 0.536 4.656 4.120 0.000 0.000 0.298 268 V C -1.231 174.991 176.094 0.214 0.000 1.028 268 V CA -0.666 61.791 62.300 0.261 0.000 0.860 268 V CB 1.226 33.191 31.823 0.237 0.000 0.991 268 V HN 0.767 nan 8.190 nan 0.000 0.427 269 L N 3.706 125.000 121.223 0.118 0.000 2.334 269 L HA 0.788 5.128 4.340 0.000 0.000 0.275 269 L C 0.721 177.605 176.870 0.023 0.000 1.036 269 L CA -0.197 54.693 54.840 0.083 0.000 0.807 269 L CB 1.474 43.529 42.059 -0.007 0.000 1.231 269 L HN 0.748 nan 8.230 nan 0.000 0.438 270 G N 0.408 109.232 108.800 0.041 0.000 2.437 270 G HA2 0.473 4.433 3.960 0.000 0.000 0.315 270 G HA3 0.473 4.433 3.960 0.000 0.000 0.315 270 G C -0.609 174.168 174.900 -0.205 0.000 1.210 270 G CA -0.305 44.713 45.100 -0.137 0.000 0.943 270 G HN 0.702 nan 8.290 nan 0.000 0.471 271 D N 1.756 121.883 120.400 -0.455 0.000 2.697 271 D HA -0.237 4.404 4.640 0.000 0.000 0.238 271 D C 0.857 176.710 176.300 -0.746 0.000 1.152 271 D CA 1.531 55.103 54.000 -0.713 0.000 0.666 271 D CB -1.501 39.105 40.800 -0.324 0.000 1.037 271 D HN 0.739 nan 8.370 nan 0.000 0.423 272 F N -4.002 115.652 119.950 -0.493 0.000 2.619 272 F HA -0.346 4.181 4.527 0.000 0.000 0.425 272 F C 1.242 176.844 175.800 -0.330 0.000 0.575 272 F CA 1.127 58.725 58.000 -0.670 0.000 1.289 272 F CB -0.987 37.649 39.000 -0.606 0.000 1.859 272 F HN 0.075 nan 8.300 nan 0.000 0.280 273 K N 0.448 120.816 120.400 -0.054 0.000 2.221 273 K HA 0.520 4.840 4.320 0.000 0.000 0.243 273 K C -2.538 174.106 176.600 0.073 0.000 0.968 273 K CA -1.925 54.373 56.287 0.018 0.000 0.846 273 K CB 1.020 33.500 32.500 -0.033 0.000 1.141 273 K HN -0.372 nan 8.250 nan 0.000 0.434 274 P HA -0.074 nan 4.420 nan 0.000 0.267 274 P C -1.542 175.869 177.300 0.185 0.000 1.200 274 P CA 0.170 63.354 63.100 0.141 0.000 0.772 274 P CB 0.228 31.989 31.700 0.103 0.000 0.855 275 Y N 0.981 121.340 120.300 0.099 0.000 2.350 275 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 275 Y C -0.387 175.577 175.900 0.107 0.000 0.961 275 Y CA -0.686 57.489 58.100 0.124 0.000 1.100 275 Y CB 0.943 39.525 38.460 0.203 0.000 1.179 275 Y HN 0.289 nan 8.280 nan 0.000 0.454 276 K N 6.397 126.528 120.400 -0.450 0.000 2.376 276 K HA 0.676 4.996 4.320 0.000 0.000 0.257 276 K C -3.286 172.940 176.600 -0.623 0.000 0.939 276 K CA -2.177 53.904 56.287 -0.344 0.000 0.809 276 K CB 0.908 33.317 32.500 -0.152 0.000 1.121 276 K HN 0.513 nan 8.250 nan 0.000 0.425 277 P HA 0.218 nan 4.420 nan 0.000 0.266 277 P C 1.126 178.332 177.300 -0.157 0.000 1.195 277 P CA 1.851 64.815 63.100 -0.227 0.000 0.768 277 P CB 1.074 32.760 31.700 -0.024 0.000 0.838 278 G N 1.484 110.232 108.800 -0.085 0.000 2.299 278 G HA2 -0.260 3.701 3.960 0.000 0.000 0.237 278 G HA3 -0.260 3.701 3.960 0.000 0.000 0.237 278 G C 0.274 175.137 174.900 -0.063 0.000 1.027 278 G CA 0.283 45.352 45.100 -0.051 0.000 0.619 278 G HN 0.804 nan 8.290 nan 0.000 0.513 279 Q N 0.714 120.439 119.800 -0.126 0.000 2.379 279 Q HA 0.321 4.661 4.340 0.000 0.000 0.320 279 Q C 1.478 177.472 176.000 -0.011 0.000 1.153 279 Q CA 1.459 57.219 55.803 -0.072 0.000 0.993 279 Q CB 0.295 28.975 28.738 -0.097 0.000 1.265 279 Q HN 0.827 nan 8.270 nan 0.000 0.423 280 T N -0.013 114.552 114.554 0.018 0.000 2.985 280 T HA -0.110 4.240 4.350 0.000 0.000 0.266 280 T C 0.342 175.068 174.700 0.044 0.000 1.076 280 T CA 0.312 62.427 62.100 0.024 0.000 1.135 280 T CB -0.162 68.722 68.868 0.027 0.000 0.890 280 T HN 0.583 nan 8.240 nan 0.000 0.480 281 Y N 1.845 122.121 120.300 -0.041 0.000 2.402 281 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 281 Y C -0.418 175.444 175.900 -0.063 0.000 1.076 281 Y CA -1.898 56.169 58.100 -0.055 0.000 1.299 281 Y CB 0.212 38.640 38.460 -0.052 0.000 1.197 281 Y HN 0.148 nan 8.280 nan 0.000 0.517 282 I N 10.070 130.148 120.570 -0.821 0.000 2.307 282 I HA 0.284 4.454 4.170 0.000 0.000 0.289 282 I C -2.111 173.394 176.117 -1.019 0.000 1.021 282 I CA -2.089 58.785 61.300 -0.711 0.000 1.224 282 I CB 0.986 38.583 38.000 -0.672 0.000 1.376 282 I HN 0.535 nan 8.210 nan 0.000 0.470 283 P HA 0.157 nan 4.420 nan 0.000 0.278 283 P C 0.365 177.246 177.300 -0.698 0.000 1.238 283 P CA -0.433 62.233 63.100 -0.724 0.000 0.794 283 P CB 1.454 32.782 31.700 -0.620 0.000 0.955 284 C N 0.822 119.821 119.300 -0.501 0.000 2.440 284 C HA -0.015 4.445 4.460 0.000 0.000 0.278 284 C C 0.852 175.413 174.990 -0.716 0.000 1.295 284 C CA 0.917 59.645 59.018 -0.482 0.000 1.738 284 C CB -1.318 26.285 27.740 -0.229 0.000 1.987 284 C HN 0.498 nan 8.230 nan 0.000 0.492 285 Y N -2.104 117.842 120.300 -0.590 0.000 2.512 285 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 285 Y C -0.451 175.019 175.900 -0.716 0.000 0.990 285 Y CA -1.115 56.648 58.100 -0.562 0.000 1.033 285 Y CB 0.781 38.973 38.460 -0.445 0.000 1.259 285 Y HN -0.075 nan 8.280 nan 0.000 0.461 286 F N 3.152 122.863 119.950 -0.399 0.000 2.436 286 F HA 0.599 5.126 4.527 0.000 0.000 0.340 286 F C -0.394 175.052 175.800 -0.590 0.000 1.113 286 F CA -1.057 56.612 58.000 -0.551 0.000 1.022 286 F CB 1.077 39.686 39.000 -0.652 0.000 1.128 286 F HN 0.180 nan 8.300 nan 0.000 0.466 287 I N 3.636 124.061 120.570 -0.242 0.000 2.382 287 I HA 0.265 4.435 4.170 0.000 0.000 0.286 287 I C -0.799 175.265 176.117 -0.088 0.000 1.002 287 I CA -0.557 60.666 61.300 -0.129 0.000 1.135 287 I CB 1.209 39.164 38.000 -0.076 0.000 1.288 287 I HN 0.535 nan 8.210 nan 0.000 0.448 288 H N 4.854 123.987 119.070 0.105 0.000 2.604 288 H HA 0.441 4.997 4.556 0.000 0.000 0.306 288 H C -0.388 174.936 175.328 -0.008 0.000 1.075 288 H CA -0.428 55.630 56.048 0.017 0.000 1.357 288 H CB 1.753 31.549 29.762 0.057 0.000 1.426 288 H HN 0.342 nan 8.280 nan 0.000 0.470 289 V N 5.881 125.823 119.914 0.046 0.000 2.378 289 V HA 0.454 4.574 4.120 0.000 0.000 0.288 289 V C -1.355 174.683 176.094 -0.094 0.000 1.016 289 V CA -0.647 61.670 62.300 0.029 0.000 0.840 289 V CB 0.358 32.233 31.823 0.087 0.000 0.994 289 V HN 0.477 nan 8.190 nan 0.000 0.431 290 L N 6.170 127.319 121.223 -0.124 0.000 2.329 290 L HA 0.637 4.977 4.340 0.000 0.000 0.279 290 L C -0.085 176.683 176.870 -0.169 0.000 1.014 290 L CA -0.199 54.512 54.840 -0.216 0.000 0.814 290 L CB 1.820 43.631 42.059 -0.413 0.000 1.257 290 L HN 0.697 nan 8.230 nan 0.000 0.424 291 K N 3.275 123.587 120.400 -0.146 0.000 2.358 291 K HA 0.401 4.721 4.320 0.000 0.000 0.260 291 K C -0.318 176.184 176.600 -0.163 0.000 0.956 291 K CA -0.823 55.419 56.287 -0.076 0.000 0.834 291 K CB 1.072 33.596 32.500 0.040 0.000 1.102 291 K HN 0.555 nan 8.250 nan 0.000 0.431 292 R N 2.751 123.169 120.500 -0.138 0.000 2.504 292 R HA -0.027 4.313 4.340 0.000 0.000 0.291 292 R C -0.056 176.254 176.300 0.018 0.000 0.974 292 R CA 0.745 56.830 56.100 -0.024 0.000 1.077 292 R CB 0.263 30.664 30.300 0.170 0.000 0.926 292 R HN 0.791 nan 8.270 nan 0.000 0.407 293 T N 0.000 114.569 114.554 0.025 0.000 3.816 293 T HA 0.000 4.350 4.350 0.000 0.000 0.228 293 T CA 0.000 62.125 62.100 0.042 0.000 1.349 293 T CB 0.000 68.885 68.868 0.028 0.000 0.612 293 T HN 0.000 nan 8.240 nan 0.000 0.658