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 3mx1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKKFDRSEHV YRNDSFLELI KDAVRFFSGT PVHSLPPPER FQGAGVYALY DATA SEQUENCE YTGHYSLYDE YSRINRLAYN LPIYVGKAVP AGWRQSRISD HETRAGSELS DATA SEQUENCE NRIREHGRNI AKTSNLDLCD FSCRFVIFEA TGSDMISTVQ AALIKIYKPL DATA SEQUENCE WNTVVDGFGN HTPGAGRFAQ AKSDWDVIHP GREWAEKCTG VHSEPYFIEE DATA SEQUENCE RIKQYFSK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.066 53.050 0.026 0.000 0.885 3 N CB 0.000 38.499 38.487 0.020 0.000 1.341 4 K N 2.455 122.883 120.400 0.046 0.000 2.350 4 K HA 0.108 4.313 4.320 -0.191 0.000 0.279 4 K C -0.201 176.452 176.600 0.090 0.000 1.027 4 K CA -0.147 56.177 56.287 0.062 0.000 0.969 4 K CB 0.686 33.226 32.500 0.066 0.000 0.954 4 K HN -0.062 nan 8.250 nan 0.000 0.474 5 K N 4.601 125.052 120.400 0.084 0.000 2.298 5 K HA 0.042 4.247 4.320 -0.191 0.000 0.280 5 K C -1.146 175.544 176.600 0.150 0.000 1.032 5 K CA -0.248 56.096 56.287 0.095 0.000 0.958 5 K CB 0.391 32.921 32.500 0.049 0.000 0.978 5 K HN 0.453 nan 8.250 nan 0.000 0.472 6 F N 3.889 123.862 119.950 0.038 0.000 2.427 6 F HA 0.271 4.683 4.527 -0.191 0.000 0.346 6 F C -0.823 175.013 175.800 0.061 0.000 1.120 6 F CA -0.736 57.295 58.000 0.052 0.000 1.033 6 F CB 1.234 40.244 39.000 0.017 0.000 1.126 6 F HN 0.505 nan 8.300 nan 0.000 0.462 7 D N 5.818 125.742 120.400 -0.794 0.000 2.476 7 D HA 0.201 4.726 4.640 -0.191 0.000 0.251 7 D C 0.831 176.746 176.300 -0.642 0.000 1.291 7 D CA -0.417 53.252 54.000 -0.552 0.000 0.939 7 D CB 1.172 41.833 40.800 -0.232 0.000 1.221 7 D HN 0.753 nan 8.370 nan 0.000 0.567 8 R N 1.932 122.050 120.500 -0.637 0.000 2.117 8 R HA -0.178 4.048 4.340 -0.191 0.000 0.243 8 R C 1.625 177.904 176.300 -0.036 0.000 1.143 8 R CA 2.243 58.187 56.100 -0.260 0.000 0.968 8 R CB 0.076 30.385 30.300 0.015 0.000 0.863 8 R HN 0.441 nan 8.270 nan 0.000 0.444 9 S N -0.338 115.324 115.700 -0.064 0.000 2.423 9 S HA -0.102 4.253 4.470 -0.191 0.000 0.231 9 S C 1.634 176.205 174.600 -0.049 0.000 1.014 9 S CA 1.055 59.237 58.200 -0.029 0.000 0.965 9 S CB 0.017 63.195 63.200 -0.037 0.000 0.785 9 S HN 0.308 nan 8.310 nan 0.000 0.495 10 E N 1.083 121.221 120.200 -0.103 0.000 2.463 10 E HA -0.070 4.165 4.350 -0.191 0.000 0.201 10 E C 1.132 177.545 176.600 -0.312 0.000 1.045 10 E CA 0.814 57.091 56.400 -0.205 0.000 0.872 10 E CB -0.270 29.272 29.700 -0.263 0.000 0.797 10 E HN 0.770 nan 8.360 nan 0.000 0.538 11 H N -2.006 117.034 119.070 -0.051 0.000 2.893 11 H HA 0.228 4.669 4.556 -0.191 0.000 0.270 11 H C -0.297 175.055 175.328 0.040 0.000 1.095 11 H CA -0.055 55.995 56.048 0.004 0.000 1.186 11 H CB 0.923 30.700 29.762 0.025 0.000 1.562 11 H HN -0.102 nan 8.280 nan 0.000 0.536 12 V N 2.762 122.744 119.914 0.113 0.000 2.432 12 V HA -0.019 3.986 4.120 -0.191 0.000 0.271 12 V C -0.143 176.022 176.094 0.120 0.000 1.046 12 V CA -0.516 61.853 62.300 0.115 0.000 0.945 12 V CB 0.317 32.184 31.823 0.073 0.000 0.992 12 V HN 0.229 nan 8.190 nan 0.000 0.471 13 Y N 6.803 127.112 120.300 0.016 0.000 2.425 13 Y HA 0.312 4.747 4.550 -0.191 0.000 0.331 13 Y C 0.720 176.628 175.900 0.014 0.000 1.157 13 Y CA -0.370 57.733 58.100 0.004 0.000 1.372 13 Y CB 0.401 38.855 38.460 -0.008 0.000 1.253 13 Y HN 0.502 nan 8.280 nan 0.000 0.536 14 R N 5.072 125.228 120.500 -0.574 0.000 2.265 14 R HA 0.116 4.341 4.340 -0.191 0.000 0.314 14 R C 0.211 176.171 176.300 -0.567 0.000 1.053 14 R CA -0.351 55.508 56.100 -0.403 0.000 0.931 14 R CB 0.496 30.639 30.300 -0.262 0.000 1.024 14 R HN 0.796 nan 8.270 nan 0.000 0.457 15 N N 1.858 120.449 118.700 -0.182 0.000 2.467 15 N HA -0.073 4.552 4.740 -0.191 0.000 0.184 15 N C 0.236 175.776 175.510 0.051 0.000 1.106 15 N CA 0.516 53.587 53.050 0.036 0.000 0.892 15 N CB 0.251 38.840 38.487 0.170 0.000 0.969 15 N HN 0.503 nan 8.380 nan 0.000 0.454 16 D N 0.190 120.566 120.400 -0.041 0.000 2.092 16 D HA -0.097 4.428 4.640 -0.191 0.000 0.193 16 D C 1.768 178.079 176.300 0.019 0.000 0.994 16 D CA 1.339 55.331 54.000 -0.014 0.000 0.828 16 D CB -0.195 40.581 40.800 -0.039 0.000 0.963 16 D HN 0.051 nan 8.370 nan 0.000 0.450 17 S N -0.247 115.467 115.700 0.024 0.000 2.382 17 S HA -0.126 4.230 4.470 -0.191 0.000 0.228 17 S C 1.626 176.324 174.600 0.165 0.000 1.027 17 S CA 0.390 58.635 58.200 0.074 0.000 0.991 17 S CB -0.379 62.864 63.200 0.072 0.000 0.823 17 S HN 0.252 nan 8.310 nan 0.000 0.469 18 F N 2.541 122.531 119.950 0.065 0.000 2.171 18 F HA -0.007 4.405 4.527 -0.192 0.000 0.300 18 F C 1.696 177.536 175.800 0.066 0.000 1.090 18 F CA 0.950 59.011 58.000 0.103 0.000 1.293 18 F CB -0.545 38.572 39.000 0.195 0.000 1.013 18 F HN 0.096 nan 8.300 nan 0.000 0.486 19 L N -0.231 120.960 121.223 -0.052 0.000 2.093 19 L HA -0.159 4.066 4.340 -0.191 0.000 0.208 19 L C 2.449 179.254 176.870 -0.108 0.000 1.085 19 L CA 1.071 55.818 54.840 -0.156 0.000 0.755 19 L CB -0.732 41.288 42.059 -0.065 0.000 0.904 19 L HN 0.036 nan 8.230 nan 0.000 0.435 20 E N 0.184 120.363 120.200 -0.036 0.000 2.106 20 E HA -0.207 4.029 4.350 -0.191 0.000 0.192 20 E C 2.143 178.739 176.600 -0.007 0.000 0.984 20 E CA 1.069 57.462 56.400 -0.012 0.000 0.806 20 E CB -0.222 29.486 29.700 0.012 0.000 0.750 20 E HN 0.375 nan 8.360 nan 0.000 0.458 21 L N 0.470 121.691 121.223 -0.003 0.000 2.109 21 L HA -0.042 4.184 4.340 -0.191 0.000 0.207 21 L C 2.187 179.047 176.870 -0.016 0.000 1.086 21 L CA 1.071 55.928 54.840 0.028 0.000 0.760 21 L CB -0.185 41.940 42.059 0.111 0.000 0.910 21 L HN -0.007 nan 8.230 nan 0.000 0.437 22 I N -0.244 120.237 120.570 -0.149 0.000 2.179 22 I HA -0.314 3.742 4.170 -0.191 0.000 0.242 22 I C 2.438 178.531 176.117 -0.041 0.000 1.088 22 I CA 1.546 62.754 61.300 -0.154 0.000 1.357 22 I CB -0.401 37.397 38.000 -0.336 0.000 1.051 22 I HN 0.231 nan 8.210 nan 0.000 0.409 23 K N 0.535 120.907 120.400 -0.046 0.000 2.063 23 K HA -0.205 4.000 4.320 -0.191 0.000 0.208 23 K C 1.702 178.336 176.600 0.056 0.000 1.048 23 K CA 1.681 57.968 56.287 -0.000 0.000 0.928 23 K CB -0.286 32.207 32.500 -0.012 0.000 0.713 23 K HN 0.284 nan 8.250 nan 0.000 0.442 24 D N 0.664 121.100 120.400 0.059 0.000 2.182 24 D HA -0.141 4.384 4.640 -0.191 0.000 0.201 24 D C 1.755 178.150 176.300 0.159 0.000 0.986 24 D CA 1.246 55.304 54.000 0.096 0.000 0.847 24 D CB -0.120 40.724 40.800 0.074 0.000 0.942 24 D HN 0.245 nan 8.370 nan 0.000 0.467 25 A N 0.332 123.250 122.820 0.164 0.000 1.968 25 A HA -0.057 4.148 4.320 -0.191 0.000 0.217 25 A C 2.463 180.253 177.584 0.342 0.000 1.169 25 A CA 0.657 52.856 52.037 0.270 0.000 0.638 25 A CB -0.425 18.743 19.000 0.280 0.000 0.812 25 A HN 0.133 nan 8.150 nan 0.000 0.446 26 V N -0.059 119.996 119.914 0.235 0.000 2.358 26 V HA -0.223 3.782 4.120 -0.191 0.000 0.246 26 V C 2.615 178.878 176.094 0.282 0.000 1.047 26 V CA 2.234 64.677 62.300 0.238 0.000 1.035 26 V CB -0.740 31.158 31.823 0.126 0.000 0.658 26 V HN 0.665 nan 8.190 nan 0.000 0.452 27 R N -0.596 120.034 120.500 0.217 0.000 2.081 27 R HA -0.192 4.033 4.340 -0.191 0.000 0.235 27 R C 2.242 178.662 176.300 0.199 0.000 1.131 27 R CA 1.895 58.106 56.100 0.185 0.000 0.960 27 R CB -0.434 29.948 30.300 0.138 0.000 0.856 27 R HN 0.470 nan 8.270 nan 0.000 0.436 28 F N 0.513 120.528 119.950 0.108 0.000 2.095 28 F HA -0.238 4.175 4.527 -0.191 0.000 0.298 28 F C 1.816 177.658 175.800 0.069 0.000 1.104 28 F CA 1.686 59.725 58.000 0.065 0.000 1.232 28 F CB -0.700 38.329 39.000 0.049 0.000 0.987 28 F HN 0.065 nan 8.300 nan 0.000 0.475 29 F N 0.628 120.568 119.950 -0.017 0.000 2.120 29 F HA -0.271 4.141 4.527 -0.192 0.000 0.300 29 F C 2.477 178.186 175.800 -0.151 0.000 1.095 29 F CA 2.187 60.129 58.000 -0.097 0.000 1.249 29 F CB -0.766 38.305 39.000 0.119 0.000 0.995 29 F HN -0.033 nan 8.300 nan 0.000 0.480 30 S N -0.476 115.276 115.700 0.087 0.000 2.428 30 S HA -0.005 4.350 4.470 -0.191 0.000 0.230 30 S C 2.016 176.544 174.600 -0.118 0.000 1.014 30 S CA 0.894 59.141 58.200 0.078 0.000 0.957 30 S CB -0.566 62.733 63.200 0.165 0.000 0.784 30 S HN 0.565 nan 8.310 nan 0.000 0.499 31 G N 1.676 110.353 108.800 -0.204 0.000 2.985 31 G HA2 0.091 3.936 3.960 -0.191 0.000 0.209 31 G HA3 0.091 3.936 3.960 -0.191 0.000 0.209 31 G C 0.613 175.287 174.900 -0.377 0.000 1.165 31 G CA 0.320 45.280 45.100 -0.233 0.000 0.776 31 G HN 0.548 nan 8.290 nan 0.000 0.541 32 T N -0.505 113.713 114.554 -0.561 0.000 2.868 32 T HA 0.444 4.680 4.350 -0.191 0.000 0.292 32 T C -2.718 171.682 174.700 -0.500 0.000 1.028 32 T CA -1.584 60.144 62.100 -0.620 0.000 1.059 32 T CB 1.541 69.914 68.868 -0.825 0.000 0.991 32 T HN -0.173 nan 8.240 nan 0.000 0.531 33 P HA 0.220 nan 4.420 nan 0.000 0.264 33 P C -0.596 176.374 177.300 -0.549 0.000 1.193 33 P CA -0.371 62.446 63.100 -0.472 0.000 0.763 33 P CB 0.318 31.743 31.700 -0.459 0.000 0.810 34 V N 4.697 124.293 119.914 -0.530 0.000 2.530 34 V HA 0.151 4.156 4.120 -0.191 0.000 0.282 34 V C 0.427 176.197 176.094 -0.540 0.000 1.048 34 V CA 0.211 62.188 62.300 -0.539 0.000 0.997 34 V CB -0.010 31.363 31.823 -0.751 0.000 0.987 34 V HN 0.608 nan 8.190 nan 0.000 0.477 35 H N 0.991 119.961 119.070 -0.166 0.000 2.797 35 H HA 0.544 4.986 4.556 -0.191 0.000 0.362 35 H C 0.368 175.693 175.328 -0.006 0.000 1.183 35 H CA -0.295 55.724 56.048 -0.048 0.000 1.197 35 H CB 1.620 31.427 29.762 0.074 0.000 1.835 35 H HN 0.778 nan 8.280 nan 0.000 0.567 36 S N 0.819 116.642 115.700 0.204 0.000 2.589 36 S HA 0.136 4.492 4.470 -0.191 0.000 0.265 36 S C -0.335 174.383 174.600 0.198 0.000 1.342 36 S CA -0.705 57.591 58.200 0.161 0.000 1.005 36 S CB 0.588 63.871 63.200 0.139 0.000 0.909 36 S HN 0.424 nan 8.310 nan 0.000 0.555 37 L N 2.347 123.691 121.223 0.202 0.000 2.298 37 L HA 0.590 4.815 4.340 -0.191 0.000 0.284 37 L C -2.470 174.486 176.870 0.143 0.000 1.013 37 L CA -2.106 52.853 54.840 0.199 0.000 0.824 37 L CB 1.029 43.236 42.059 0.247 0.000 1.221 37 L HN 0.535 nan 8.230 nan 0.000 0.418 38 P HA 0.352 nan 4.420 nan 0.000 0.274 38 P C -2.835 174.528 177.300 0.104 0.000 1.246 38 P CA -1.427 61.727 63.100 0.091 0.000 0.795 38 P CB -0.048 31.672 31.700 0.032 0.000 1.006 39 P HA 0.107 nan 4.420 nan 0.000 0.272 39 P C -1.648 175.654 177.300 0.004 0.000 1.240 39 P CA -1.240 61.899 63.100 0.064 0.000 0.791 39 P CB -0.690 31.037 31.700 0.045 0.000 0.978 40 P HA -0.029 nan 4.420 nan 0.000 0.225 40 P C 0.067 177.362 177.300 -0.009 0.000 1.148 40 P CA 1.434 64.526 63.100 -0.012 0.000 0.779 40 P CB 0.537 32.232 31.700 -0.007 0.000 0.780 41 E N -0.774 119.421 120.200 -0.008 0.000 2.367 41 E HA 0.382 4.617 4.350 -0.191 0.000 0.273 41 E C -0.226 176.441 176.600 0.112 0.000 0.903 41 E CA -0.963 55.460 56.400 0.038 0.000 0.764 41 E CB 2.302 32.027 29.700 0.042 0.000 1.252 41 E HN -0.051 nan 8.360 nan 0.000 0.446 42 R N 1.212 121.742 120.500 0.050 0.000 2.615 42 R HA 0.516 4.741 4.340 -0.191 0.000 0.270 42 R C -0.390 175.960 176.300 0.084 0.000 1.081 42 R CA -0.109 55.964 56.100 -0.044 0.000 1.154 42 R CB 0.369 30.597 30.300 -0.119 0.000 1.063 42 R HN 0.404 nan 8.270 nan 0.000 0.519 43 F N -2.559 117.325 119.950 -0.111 0.000 2.713 43 F HA 0.351 4.764 4.527 -0.190 0.000 0.311 43 F C -1.100 174.662 175.800 -0.064 0.000 1.141 43 F CA -1.423 56.534 58.000 -0.070 0.000 0.939 43 F CB 1.155 40.118 39.000 -0.062 0.000 1.325 43 F HN 0.239 nan 8.300 nan 0.000 0.453 44 Q N 0.740 120.605 119.800 0.108 0.000 2.227 44 Q HA 0.690 4.916 4.340 -0.191 0.000 0.245 44 Q C -0.232 175.873 176.000 0.176 0.000 0.926 44 Q CA -0.405 55.422 55.803 0.040 0.000 0.895 44 Q CB 1.827 30.606 28.738 0.067 0.000 1.230 44 Q HN 1.238 nan 8.270 nan 0.000 0.450 45 G N -0.226 108.634 108.800 0.100 0.000 2.316 45 G HA2 0.336 4.181 3.960 -0.191 0.000 0.468 45 G HA3 0.336 4.181 3.960 -0.191 0.000 0.468 45 G C -1.717 173.281 174.900 0.163 0.000 1.523 45 G CA -0.467 44.755 45.100 0.202 0.000 0.972 45 G HN 0.681 nan 8.290 nan 0.000 0.667 46 A N -0.342 122.619 122.820 0.234 0.000 2.294 46 A HA 1.160 5.366 4.320 -0.191 0.000 0.330 46 A C 0.899 178.745 177.584 0.437 0.000 1.133 46 A CA 0.564 52.748 52.037 0.246 0.000 0.836 46 A CB 1.590 20.702 19.000 0.185 0.000 1.190 46 A HN 2.770 nan 8.150 nan 0.000 0.492 47 G N -1.328 107.749 108.800 0.462 0.000 2.512 47 G HA2 0.479 4.324 3.960 -0.191 0.000 0.181 47 G HA3 0.479 4.324 3.960 -0.191 0.000 0.181 47 G C -1.576 173.662 174.900 0.563 0.000 1.173 47 G CA 0.258 45.749 45.100 0.652 0.000 0.988 47 G HN 1.338 nan 8.290 nan 0.000 0.485 48 V N 0.946 121.276 119.914 0.693 0.000 2.735 48 V HA 0.786 4.792 4.120 -0.191 0.000 0.310 48 V C -0.945 175.562 176.094 0.690 0.000 1.061 48 V CA -0.607 61.997 62.300 0.507 0.000 0.913 48 V CB 1.357 33.426 31.823 0.410 0.000 1.005 48 V HN 1.154 nan 8.190 nan 0.000 0.428 49 Y N 1.709 122.281 120.300 0.453 0.000 2.553 49 Y HA 0.961 5.396 4.550 -0.192 0.000 0.347 49 Y C -0.422 175.704 175.900 0.377 0.000 1.019 49 Y CA -1.250 57.170 58.100 0.535 0.000 1.032 49 Y CB 1.828 40.579 38.460 0.484 0.000 1.284 49 Y HN 0.767 nan 8.280 nan 0.000 0.466 50 A N 2.703 125.842 122.820 0.532 0.000 2.401 50 A HA 0.800 5.005 4.320 -0.191 0.000 0.310 50 A C -2.094 175.570 177.584 0.134 0.000 1.075 50 A CA -0.779 51.342 52.037 0.140 0.000 0.746 50 A CB 1.463 20.446 19.000 -0.028 0.000 1.277 50 A HN 0.616 nan 8.150 nan 0.000 0.425 51 L N 1.575 122.785 121.223 -0.021 0.000 2.322 51 L HA 0.595 4.820 4.340 -0.191 0.000 0.281 51 L C -1.031 175.684 176.870 -0.259 0.000 1.014 51 L CA -0.340 54.543 54.840 0.072 0.000 0.815 51 L CB 0.801 43.005 42.059 0.241 0.000 1.247 51 L HN 0.657 nan 8.230 nan 0.000 0.421 52 Y N 2.313 122.682 120.300 0.115 0.000 2.485 52 Y HA 0.515 4.951 4.550 -0.191 0.000 0.345 52 Y C -0.773 175.060 175.900 -0.112 0.000 0.998 52 Y CA -0.705 57.387 58.100 -0.012 0.000 1.059 52 Y CB 1.872 40.427 38.460 0.159 0.000 1.234 52 Y HN 0.430 nan 8.280 nan 0.000 0.461 53 Y N 1.201 121.252 120.300 -0.415 0.000 2.393 53 Y HA 0.474 4.909 4.550 -0.190 0.000 0.341 53 Y C 0.403 176.111 175.900 -0.320 0.000 0.988 53 Y CA -1.056 56.636 58.100 -0.681 0.000 1.078 53 Y CB 1.947 39.830 38.460 -0.962 0.000 1.203 53 Y HN 0.699 nan 8.280 nan 0.000 0.453 54 T N 0.470 114.483 114.554 -0.902 0.000 3.262 54 T HA 0.412 4.647 4.350 -0.191 0.000 0.300 54 T C 0.483 174.700 174.700 -0.806 0.000 0.959 54 T CA 0.115 61.859 62.100 -0.594 0.000 0.936 54 T CB -0.299 68.371 68.868 -0.329 0.000 1.169 54 T HN 0.751 nan 8.240 nan 0.000 0.532 55 G N 0.268 108.215 108.800 -1.423 0.000 2.543 55 G HA2 0.483 4.329 3.960 -0.191 0.000 0.267 55 G HA3 0.483 4.329 3.960 -0.191 0.000 0.267 55 G C 0.014 174.533 174.900 -0.635 0.000 1.406 55 G CA -0.621 43.915 45.100 -0.940 0.000 1.048 55 G HN 0.503 nan 8.290 nan 0.000 0.548 56 H N -1.494 117.672 119.070 0.161 0.000 2.767 56 H HA 0.106 4.547 4.556 -0.191 0.000 0.260 56 H C -0.584 174.893 175.328 0.248 0.000 1.172 56 H CA -0.653 55.505 56.048 0.183 0.000 1.048 56 H CB 0.257 30.062 29.762 0.071 0.000 1.697 56 H HN 0.404 nan 8.280 nan 0.000 0.606 57 Y N 3.671 124.179 120.300 0.347 0.000 2.810 57 Y HA -0.150 4.286 4.550 -0.190 0.000 0.332 57 Y C 1.785 177.748 175.900 0.105 0.000 1.243 57 Y CA 0.298 58.514 58.100 0.194 0.000 1.537 57 Y CB 0.952 39.507 38.460 0.158 0.000 1.265 57 Y HN 0.148 nan 8.280 nan 0.000 0.572 58 S N 5.294 120.636 115.700 -0.597 0.000 2.370 58 S HA -0.237 4.118 4.470 -0.191 0.000 0.226 58 S C 1.771 176.167 174.600 -0.340 0.000 1.033 58 S CA 1.718 59.695 58.200 -0.372 0.000 1.011 58 S CB -0.698 62.303 63.200 -0.331 0.000 0.852 58 S HN 0.816 nan 8.310 nan 0.000 0.457 59 L N -1.104 119.776 121.223 -0.572 0.000 2.127 59 L HA -0.069 4.156 4.340 -0.191 0.000 0.211 59 L C 1.820 178.759 176.870 0.116 0.000 1.089 59 L CA 1.378 56.073 54.840 -0.242 0.000 0.757 59 L CB -0.685 41.182 42.059 -0.320 0.000 0.899 59 L HN 0.366 nan 8.230 nan 0.000 0.434 60 Y N -0.532 119.842 120.300 0.123 0.000 2.531 60 Y HA 0.018 4.453 4.550 -0.192 0.000 0.249 60 Y C 1.953 177.949 175.900 0.160 0.000 1.168 60 Y CA -1.053 57.195 58.100 0.246 0.000 1.226 60 Y CB -0.561 38.071 38.460 0.287 0.000 1.177 60 Y HN 0.307 nan 8.280 nan 0.000 0.527 61 D N 0.332 120.816 120.400 0.140 0.000 2.347 61 D HA -0.169 4.357 4.640 -0.191 0.000 0.215 61 D C 1.456 177.718 176.300 -0.065 0.000 0.976 61 D CA 0.690 54.751 54.000 0.100 0.000 0.884 61 D CB 0.244 41.107 40.800 0.106 0.000 0.915 61 D HN 0.222 nan 8.370 nan 0.000 0.526 62 E N 0.115 120.127 120.200 -0.314 0.000 2.171 62 E HA -0.235 4.000 4.350 -0.191 0.000 0.197 62 E C 1.355 177.795 176.600 -0.267 0.000 0.997 62 E CA 1.025 57.145 56.400 -0.467 0.000 0.810 62 E CB -0.629 28.410 29.700 -1.102 0.000 0.738 62 E HN 0.411 nan 8.360 nan 0.000 0.467 63 Y N 0.134 120.389 120.300 -0.074 0.000 2.333 63 Y HA -0.142 4.293 4.550 -0.191 0.000 0.290 63 Y C 2.631 178.481 175.900 -0.083 0.000 1.144 63 Y CA 1.335 59.455 58.100 0.032 0.000 1.228 63 Y CB -0.615 37.954 38.460 0.182 0.000 0.985 63 Y HN 0.175 nan 8.280 nan 0.000 0.542 64 S N -0.325 115.372 115.700 -0.006 0.000 2.428 64 S HA -0.112 4.243 4.470 -0.191 0.000 0.230 64 S C 1.914 176.466 174.600 -0.081 0.000 1.014 64 S CA 0.664 58.771 58.200 -0.155 0.000 0.957 64 S CB -0.194 62.797 63.200 -0.348 0.000 0.784 64 S HN 0.422 nan 8.310 nan 0.000 0.499 65 R N 0.591 121.063 120.500 -0.047 0.000 2.066 65 R HA 0.308 4.533 4.340 -0.191 0.000 0.224 65 R C 2.274 178.556 176.300 -0.030 0.000 1.122 65 R CA 1.220 57.296 56.100 -0.041 0.000 0.974 65 R CB -0.541 29.731 30.300 -0.047 0.000 0.871 65 R HN 0.381 nan 8.270 nan 0.000 0.435 66 I N 1.315 121.889 120.570 0.006 0.000 2.264 66 I HA -0.275 3.780 4.170 -0.191 0.000 0.248 66 I C 0.814 176.940 176.117 0.015 0.000 1.111 66 I CA 1.538 62.869 61.300 0.051 0.000 1.382 66 I CB -0.181 37.912 38.000 0.155 0.000 1.060 66 I HN 0.217 nan 8.210 nan 0.000 0.418 67 N N -0.337 118.349 118.700 -0.023 0.000 2.273 67 N HA 0.049 4.675 4.740 -0.191 0.000 0.231 67 N C 1.403 176.741 175.510 -0.288 0.000 1.134 67 N CA -0.262 52.686 53.050 -0.170 0.000 0.856 67 N CB 0.354 38.730 38.487 -0.185 0.000 1.068 67 N HN 0.061 nan 8.380 nan 0.000 0.510 68 R N 0.847 121.241 120.500 -0.177 0.000 2.096 68 R HA 0.057 4.283 4.340 -0.191 0.000 0.235 68 R C 1.143 177.329 176.300 -0.190 0.000 1.127 68 R CA 1.526 57.526 56.100 -0.165 0.000 0.968 68 R CB -0.059 30.187 30.300 -0.091 0.000 0.861 68 R HN 0.261 nan 8.270 nan 0.000 0.440 69 L N -1.695 119.423 121.223 -0.175 0.000 2.731 69 L HA 0.498 4.723 4.340 -0.191 0.000 0.240 69 L C -0.015 176.753 176.870 -0.170 0.000 1.120 69 L CA 0.003 54.759 54.840 -0.141 0.000 0.913 69 L CB 0.626 42.635 42.059 -0.084 0.000 1.213 69 L HN 0.155 nan 8.230 nan 0.000 0.515 70 A N -1.411 121.252 122.820 -0.262 0.000 2.590 70 A HA 0.525 4.731 4.320 -0.191 0.000 0.294 70 A C -1.913 175.434 177.584 -0.395 0.000 1.046 70 A CA -0.507 51.392 52.037 -0.229 0.000 0.684 70 A CB 0.384 19.328 19.000 -0.095 0.000 1.279 70 A HN 0.050 nan 8.150 nan 0.000 0.415 71 Y N 2.809 122.954 120.300 -0.259 0.000 2.613 71 Y HA 0.178 4.613 4.550 -0.191 0.000 0.354 71 Y C 1.346 177.074 175.900 -0.287 0.000 1.063 71 Y CA 0.081 57.905 58.100 -0.460 0.000 1.384 71 Y CB 0.352 38.240 38.460 -0.954 0.000 1.199 71 Y HN 0.731 nan 8.280 nan 0.000 0.517 72 N N 1.505 120.208 118.700 0.004 0.000 2.511 72 N HA 0.039 4.664 4.740 -0.191 0.000 0.190 72 N C -0.501 175.096 175.510 0.145 0.000 1.037 72 N CA 0.371 53.483 53.050 0.102 0.000 0.895 72 N CB 0.356 38.902 38.487 0.098 0.000 1.149 72 N HN 0.306 nan 8.380 nan 0.000 0.437 73 L N 3.144 124.497 121.223 0.216 0.000 2.294 73 L HA 0.523 4.748 4.340 -0.191 0.000 0.283 73 L C -2.659 174.248 176.870 0.063 0.000 1.015 73 L CA -2.058 52.870 54.840 0.147 0.000 0.831 73 L CB 1.466 43.717 42.059 0.321 0.000 1.217 73 L HN -0.114 nan 8.230 nan 0.000 0.420 74 P HA 0.220 nan 4.420 nan 0.000 0.274 74 P C 0.672 177.749 177.300 -0.371 0.000 1.231 74 P CA -0.033 62.736 63.100 -0.552 0.000 0.790 74 P CB 1.076 32.410 31.700 -0.610 0.000 0.951 75 I N 0.558 120.810 120.570 -0.531 0.000 3.462 75 I HA 0.118 4.173 4.170 -0.191 0.000 0.290 75 I C -0.379 175.507 176.117 -0.384 0.000 1.236 75 I CA 0.463 61.351 61.300 -0.687 0.000 1.418 75 I CB 0.272 37.529 38.000 -1.239 0.000 1.102 75 I HN 0.230 nan 8.210 nan 0.000 0.441 76 Y N -0.312 119.769 120.300 -0.365 0.000 2.482 76 Y HA 0.492 4.928 4.550 -0.190 0.000 0.334 76 Y C -1.503 174.313 175.900 -0.140 0.000 1.091 76 Y CA -0.963 57.061 58.100 -0.127 0.000 1.027 76 Y CB 1.521 40.018 38.460 0.061 0.000 1.306 76 Y HN -0.354 nan 8.280 nan 0.000 0.446 77 V N 5.260 124.711 119.914 -0.772 0.000 2.588 77 V HA 0.934 4.940 4.120 -0.191 0.000 0.304 77 V C -0.026 175.466 176.094 -1.003 0.000 1.042 77 V CA 0.017 61.894 62.300 -0.706 0.000 0.877 77 V CB 1.491 33.045 31.823 -0.448 0.000 0.996 77 V HN 1.002 nan 8.190 nan 0.000 0.425 78 G N 3.587 111.726 108.800 -1.101 0.000 2.766 78 G HA2 0.786 4.632 3.960 -0.191 0.000 0.288 78 G HA3 0.786 4.632 3.960 -0.191 0.000 0.288 78 G C -1.376 173.184 174.900 -0.566 0.000 1.408 78 G CA -0.820 43.821 45.100 -0.765 0.000 0.852 78 G HN 0.774 nan 8.290 nan 0.000 0.487 79 K N -1.799 118.569 120.400 -0.053 0.000 2.400 79 K HA 0.855 5.060 4.320 -0.191 0.000 0.246 79 K C -1.044 175.762 176.600 0.344 0.000 0.995 79 K CA -0.928 55.458 56.287 0.164 0.000 0.840 79 K CB 2.622 35.177 32.500 0.093 0.000 1.293 79 K HN 0.907 nan 8.250 nan 0.000 0.445 80 A N 1.349 124.365 122.820 0.327 0.000 2.385 80 A HA 0.572 4.777 4.320 -0.191 0.000 0.290 80 A C -0.832 176.820 177.584 0.113 0.000 1.094 80 A CA -0.635 51.519 52.037 0.196 0.000 0.729 80 A CB 1.107 20.203 19.000 0.160 0.000 1.194 80 A HN 0.781 nan 8.150 nan 0.000 0.442 81 V N -0.083 119.842 119.914 0.019 0.000 3.001 81 V HA 0.893 4.899 4.120 -0.191 0.000 0.314 81 V C -3.015 172.860 176.094 -0.365 0.000 1.099 81 V CA -2.692 59.534 62.300 -0.124 0.000 0.989 81 V CB 1.553 33.454 31.823 0.130 0.000 1.040 81 V HN 0.610 nan 8.190 nan 0.000 0.434 82 P HA 0.338 nan 4.420 nan 0.000 0.272 82 P C 0.694 177.719 177.300 -0.459 0.000 1.223 82 P CA 0.188 62.889 63.100 -0.665 0.000 0.784 82 P CB 0.994 32.150 31.700 -0.907 0.000 0.923 83 A N 2.647 125.305 122.820 -0.269 0.000 2.131 83 A HA -0.090 4.115 4.320 -0.191 0.000 0.220 83 A C 2.206 179.733 177.584 -0.094 0.000 1.158 83 A CA 1.941 53.888 52.037 -0.150 0.000 0.665 83 A CB -1.685 17.241 19.000 -0.123 0.000 0.795 83 A HN 0.668 nan 8.150 nan 0.000 0.460 84 G N -1.767 106.953 108.800 -0.134 0.000 2.509 84 G HA2 -0.127 3.718 3.960 -0.191 0.000 0.218 84 G HA3 -0.127 3.718 3.960 -0.191 0.000 0.218 84 G C 1.129 176.202 174.900 0.290 0.000 1.124 84 G CA 0.869 45.998 45.100 0.048 0.000 0.776 84 G HN 0.655 nan 8.290 nan 0.000 0.547 85 W N -0.050 121.265 121.300 0.025 0.000 2.762 85 W HA 0.457 5.004 4.660 -0.189 0.000 0.265 85 W C 1.152 177.679 176.519 0.012 0.000 1.263 85 W CA -1.213 56.147 57.345 0.025 0.000 1.411 85 W CB -0.592 28.884 29.460 0.028 0.000 1.065 85 W HN -0.033 nan 8.180 nan 0.000 0.609 86 R N 2.411 123.017 120.500 0.176 0.000 2.570 86 R HA 0.303 4.528 4.340 -0.191 0.000 0.277 86 R C 0.515 176.856 176.300 0.069 0.000 1.039 86 R CA 0.478 56.631 56.100 0.088 0.000 1.065 86 R CB 0.087 30.406 30.300 0.031 0.000 0.964 86 R HN 0.112 nan 8.270 nan 0.000 0.428 87 Q N 1.923 121.752 119.800 0.049 0.000 2.297 87 Q HA 0.473 4.698 4.340 -0.191 0.000 0.267 87 Q C 0.490 176.495 176.000 0.008 0.000 1.006 87 Q CA 0.476 56.297 55.803 0.032 0.000 0.896 87 Q CB 0.646 nan 28.738 nan 0.000 1.186 87 Q HN 0.940 nan 8.270 nan 0.000 0.392 88 S N -0.251 115.448 115.700 -0.002 0.000 2.619 88 S HA 0.561 4.916 4.470 -0.191 0.000 0.179 88 S C 0.166 174.743 174.600 -0.038 0.000 0.810 88 S CA 0.395 58.582 58.200 -0.021 0.000 0.898 88 S CB -0.452 nan 63.200 nan 0.000 1.650 88 S HN 1.629 nan 8.310 nan 0.000 0.554 89 R N 0.253 120.725 120.500 -0.047 0.000 2.451 89 R HA 1.049 5.274 4.340 -0.191 0.000 0.307 89 R C -0.384 175.898 176.300 -0.030 0.000 0.965 89 R CA 0.147 56.230 56.100 -0.029 0.000 0.865 89 R CB -0.204 nan 30.300 nan 0.000 1.174 89 R HN 2.082 nan 8.270 nan 0.000 0.455 90 I N -0.734 119.840 120.570 0.007 0.000 2.793 90 I HA 0.758 4.813 4.170 -0.191 0.000 0.295 90 I C 0.970 177.128 176.117 0.069 0.000 1.610 90 I CA -0.085 61.238 61.300 0.038 0.000 0.986 90 I CB 1.071 nan 38.000 nan 0.000 1.402 90 I HN 1.178 nan 8.210 nan 0.000 0.500 91 S N 0.532 116.268 115.700 0.060 0.000 2.425 91 S HA 0.539 4.894 4.470 -0.191 0.000 0.225 91 S C 0.910 175.528 174.600 0.030 0.000 1.024 91 S CA 2.295 60.517 58.200 0.037 0.000 0.951 91 S CB -0.100 nan 63.200 nan 0.000 0.796 91 S HN 2.718 nan 8.310 nan 0.000 0.498 92 D N -0.348 120.084 120.400 0.053 0.000 2.301 92 D HA 0.482 5.008 4.640 -0.191 0.000 0.187 92 D C -1.426 174.953 176.300 0.132 0.000 1.264 92 D CA -0.617 53.391 54.000 0.014 0.000 0.849 92 D CB -0.344 nan 40.800 nan 0.000 1.828 92 D HN 0.301 nan 8.370 nan 0.000 0.526 93 H N 0.679 119.852 119.070 0.171 0.000 2.991 93 H HA 0.706 5.148 4.556 -0.191 0.000 0.304 93 H C -0.156 175.272 175.328 0.166 0.000 1.040 93 H CA 1.141 57.266 56.048 0.128 0.000 1.410 93 H CB 1.091 30.909 29.762 0.093 0.000 1.529 93 H HN 1.503 nan 8.280 nan 0.000 0.509 94 E N 0.788 121.005 120.200 0.028 0.000 5.275 94 E HA 0.187 4.423 4.350 -0.191 0.000 0.508 94 E C 0.343 176.986 176.600 0.071 0.000 1.275 94 E CA 0.116 56.557 56.400 0.068 0.000 2.653 94 E CB -1.124 nan 29.700 nan 0.000 0.938 94 E HN 0.611 nan 8.360 nan 0.000 0.295 95 T N -0.608 113.981 114.554 0.059 0.000 2.520 95 T HA 0.453 4.689 4.350 -0.191 0.000 0.258 95 T C 1.657 176.425 174.700 0.113 0.000 1.125 95 T CA 4.848 66.984 62.100 0.061 0.000 1.206 95 T CB -0.373 68.520 68.868 0.043 0.000 0.864 95 T HN 2.045 nan 8.240 nan 0.000 0.400 96 R N -0.566 120.009 120.500 0.126 0.000 2.867 96 R HA 0.859 5.085 4.340 -0.191 0.000 0.268 96 R C -0.859 175.537 176.300 0.161 0.000 1.014 96 R CA -0.318 55.881 56.100 0.166 0.000 0.946 96 R CB 0.785 nan 30.300 nan 0.000 1.208 96 R HN 1.239 nan 8.270 nan 0.000 0.477 97 A N 0.989 123.917 122.820 0.180 0.000 2.285 97 A HA 0.623 4.828 4.320 -0.191 0.000 0.310 97 A C 1.257 178.808 177.584 -0.055 0.000 1.266 97 A CA -0.046 51.978 52.037 -0.022 0.000 0.832 97 A CB 0.779 nan 19.000 nan 0.000 1.163 97 A HN 1.714 nan 8.150 nan 0.000 0.499 98 G N 2.011 110.760 108.800 -0.084 0.000 2.996 98 G HA2 -0.072 3.773 3.960 -0.191 0.000 0.201 98 G HA3 -0.072 3.773 3.960 -0.191 0.000 0.201 98 G C 0.942 175.783 174.900 -0.098 0.000 1.415 98 G CA 1.614 46.668 45.100 -0.076 0.000 0.789 98 G HN 1.737 nan 8.290 nan 0.000 0.722 99 S N -0.910 114.697 115.700 -0.155 0.000 2.665 99 S HA 0.415 4.770 4.470 -0.191 0.000 0.235 99 S C 0.610 175.051 174.600 -0.266 0.000 1.084 99 S CA 0.002 58.063 58.200 -0.232 0.000 1.151 99 S CB 1.255 64.299 63.200 -0.260 0.000 1.151 99 S HN 0.308 nan 8.310 nan 0.000 0.461 100 E N 1.107 121.182 120.200 -0.209 0.000 2.077 100 E HA -0.011 4.225 4.350 -0.191 0.000 0.193 100 E C 1.691 178.184 176.600 -0.180 0.000 0.989 100 E CA 0.923 57.210 56.400 -0.187 0.000 0.800 100 E CB -0.217 29.382 29.700 -0.168 0.000 0.746 100 E HN 0.503 nan 8.360 nan 0.000 0.452 101 L N 0.209 121.343 121.223 -0.148 0.000 2.005 101 L HA -0.099 4.126 4.340 -0.191 0.000 0.207 101 L C 2.279 178.946 176.870 -0.337 0.000 1.072 101 L CA 1.867 56.653 54.840 -0.091 0.000 0.744 101 L CB -1.088 41.071 42.059 0.167 0.000 0.895 101 L HN 0.100 nan 8.230 nan 0.000 0.433 102 S N -0.501 114.750 115.700 -0.748 0.000 2.365 102 S HA -0.266 4.089 4.470 -0.191 0.000 0.225 102 S C 1.844 176.152 174.600 -0.487 0.000 1.039 102 S CA 2.185 59.822 58.200 -0.938 0.000 1.033 102 S CB -0.540 61.774 63.200 -1.477 0.000 0.887 102 S HN 0.696 nan 8.310 nan 0.000 0.447 103 N N -0.152 118.305 118.700 -0.404 0.000 2.171 103 N HA -0.080 4.545 4.740 -0.191 0.000 0.184 103 N C 2.030 177.360 175.510 -0.299 0.000 1.021 103 N CA 0.970 53.841 53.050 -0.299 0.000 0.854 103 N CB -0.127 38.210 38.487 -0.249 0.000 0.994 103 N HN 0.216 nan 8.380 nan 0.000 0.426 104 R N 1.821 122.132 120.500 -0.314 0.000 2.081 104 R HA -0.011 4.214 4.340 -0.191 0.000 0.235 104 R C 1.807 177.770 176.300 -0.561 0.000 1.131 104 R CA 1.226 57.087 56.100 -0.399 0.000 0.960 104 R CB -0.669 29.462 30.300 -0.283 0.000 0.856 104 R HN 0.238 nan 8.270 nan 0.000 0.436 105 I N 0.224 120.522 120.570 -0.454 0.000 2.163 105 I HA -0.293 3.762 4.170 -0.191 0.000 0.243 105 I C 2.444 178.463 176.117 -0.163 0.000 1.085 105 I CA 1.637 62.764 61.300 -0.287 0.000 1.347 105 I CB -0.298 37.591 38.000 -0.185 0.000 1.044 105 I HN 0.182 nan 8.210 nan 0.000 0.408 106 R N 0.460 120.847 120.500 -0.189 0.000 2.091 106 R HA -0.239 3.986 4.340 -0.191 0.000 0.238 106 R C 2.246 178.465 176.300 -0.135 0.000 1.136 106 R CA 1.826 57.849 56.100 -0.128 0.000 0.959 106 R CB -0.408 29.807 30.300 -0.142 0.000 0.856 106 R HN 0.481 nan 8.270 nan 0.000 0.437 107 E N 0.153 120.215 120.200 -0.230 0.000 2.077 107 E HA -0.226 4.009 4.350 -0.191 0.000 0.193 107 E C 1.670 178.123 176.600 -0.244 0.000 0.989 107 E CA 1.206 57.455 56.400 -0.251 0.000 0.800 107 E CB 0.010 29.512 29.700 -0.331 0.000 0.746 107 E HN 0.423 nan 8.360 nan 0.000 0.452 108 H N -0.156 118.802 119.070 -0.187 0.000 2.352 108 H HA -0.081 4.360 4.556 -0.192 0.000 0.299 108 H C 2.154 177.484 175.328 0.004 0.000 1.097 108 H CA 1.428 57.393 56.048 -0.138 0.000 1.311 108 H CB -0.878 28.893 29.762 0.014 0.000 1.377 108 H HN 0.418 nan 8.280 nan 0.000 0.504 109 G N 0.918 109.779 108.800 0.102 0.000 2.469 109 G HA2 -0.287 3.558 3.960 -0.191 0.000 0.219 109 G HA3 -0.287 3.558 3.960 -0.191 0.000 0.219 109 G C 1.912 176.833 174.900 0.035 0.000 1.150 109 G CA 0.800 45.931 45.100 0.052 0.000 0.763 109 G HN 0.365 nan 8.290 nan 0.000 0.561 110 R N -0.006 120.500 120.500 0.010 0.000 2.090 110 R HA 0.001 4.226 4.340 -0.191 0.000 0.228 110 R C 2.369 178.691 176.300 0.036 0.000 1.110 110 R CA 0.995 57.103 56.100 0.014 0.000 0.973 110 R CB -0.315 29.979 30.300 -0.010 0.000 0.869 110 R HN 0.225 nan 8.270 nan 0.000 0.440 111 N N 1.018 119.735 118.700 0.029 0.000 2.166 111 N HA -0.116 4.509 4.740 -0.191 0.000 0.186 111 N C 1.755 177.375 175.510 0.183 0.000 1.019 111 N CA 1.176 54.267 53.050 0.068 0.000 0.856 111 N CB -0.065 38.379 38.487 -0.071 0.000 0.993 111 N HN 0.229 nan 8.380 nan 0.000 0.426 112 I N 0.483 121.144 120.570 0.151 0.000 2.333 112 I HA -0.124 3.931 4.170 -0.191 0.000 0.246 112 I C 2.060 178.228 176.117 0.085 0.000 1.106 112 I CA 0.622 61.984 61.300 0.104 0.000 1.411 112 I CB -0.203 37.725 38.000 -0.120 0.000 1.082 112 I HN 0.033 nan 8.210 nan 0.000 0.420 113 A N 0.331 123.193 122.820 0.070 0.000 2.070 113 A HA -0.190 4.016 4.320 -0.191 0.000 0.220 113 A C 2.190 179.813 177.584 0.066 0.000 1.159 113 A CA 1.371 53.450 52.037 0.069 0.000 0.656 113 A CB -0.403 18.631 19.000 0.058 0.000 0.800 113 A HN 0.307 nan 8.150 nan 0.000 0.453 114 K N -0.054 120.391 120.400 0.075 0.000 2.418 114 K HA -0.018 4.188 4.320 -0.191 0.000 0.195 114 K C 0.865 177.498 176.600 0.055 0.000 1.035 114 K CA 0.891 57.216 56.287 0.064 0.000 1.003 114 K CB -0.113 32.428 32.500 0.068 0.000 0.793 114 K HN 0.678 nan 8.250 nan 0.000 0.494 115 T N -2.552 112.040 114.554 0.063 0.000 2.899 115 T HA 0.177 4.412 4.350 -0.191 0.000 0.284 115 T C 1.056 175.762 174.700 0.009 0.000 1.004 115 T CA -0.639 61.469 62.100 0.014 0.000 1.043 115 T CB 1.825 70.671 68.868 -0.035 0.000 1.013 115 T HN -0.174 nan 8.240 nan 0.000 0.518 116 S N 1.269 116.961 115.700 -0.014 0.000 2.456 116 S HA 0.004 4.359 4.470 -0.191 0.000 0.224 116 S C 1.731 176.336 174.600 0.007 0.000 1.035 116 S CA 0.293 58.496 58.200 0.005 0.000 0.940 116 S CB -0.248 62.952 63.200 0.001 0.000 0.799 116 S HN 0.944 nan 8.310 nan 0.000 0.508 117 N N 1.231 119.902 118.700 -0.048 0.000 2.270 117 N HA 0.146 4.772 4.740 -0.191 0.000 0.198 117 N C -0.206 175.231 175.510 -0.122 0.000 1.117 117 N CA 0.040 53.041 53.050 -0.081 0.000 0.845 117 N CB -0.201 38.186 38.487 -0.165 0.000 0.980 117 N HN 0.289 nan 8.380 nan 0.000 0.486 118 L N 0.382 121.593 121.223 -0.021 0.000 2.365 118 L HA 0.427 4.653 4.340 -0.191 0.000 0.273 118 L C -0.988 176.031 176.870 0.248 0.000 1.000 118 L CA -0.872 54.055 54.840 0.146 0.000 0.819 118 L CB 1.784 43.922 42.059 0.131 0.000 1.284 118 L HN -0.087 nan 8.230 nan 0.000 0.418 119 D N 3.044 123.664 120.400 0.367 0.000 2.303 119 D HA 0.155 4.680 4.640 -0.191 0.000 0.236 119 D C 0.838 177.401 176.300 0.438 0.000 1.068 119 D CA -0.586 53.599 54.000 0.308 0.000 0.830 119 D CB 2.647 43.586 40.800 0.231 0.000 1.109 119 D HN 0.261 nan 8.370 nan 0.000 0.496 120 L N 2.085 123.502 121.223 0.324 0.000 2.089 120 L HA -0.216 4.009 4.340 -0.191 0.000 0.213 120 L C 1.985 179.062 176.870 0.345 0.000 1.079 120 L CA 1.666 56.696 54.840 0.317 0.000 0.758 120 L CB -0.449 41.712 42.059 0.170 0.000 0.891 120 L HN 0.553 nan 8.230 nan 0.000 0.433 121 C N -0.444 119.002 119.300 0.243 0.000 2.422 121 C HA -0.104 4.242 4.460 -0.191 0.000 0.286 121 C C 1.844 176.918 174.990 0.140 0.000 1.412 121 C CA 0.515 59.638 59.018 0.175 0.000 1.786 121 C CB -1.197 26.617 27.740 0.123 0.000 1.835 121 C HN 0.516 nan 8.230 nan 0.000 0.533 122 D N -0.755 119.733 120.400 0.148 0.000 2.328 122 D HA 0.156 4.682 4.640 -0.191 0.000 0.226 122 D C 0.000 176.147 176.300 -0.256 0.000 1.066 122 D CA 0.481 54.394 54.000 -0.146 0.000 0.861 122 D CB 0.071 40.665 40.800 -0.344 0.000 0.912 122 D HN 0.378 nan 8.370 nan 0.000 0.521 123 F N 0.086 120.096 119.950 0.101 0.000 2.522 123 F HA 0.377 4.791 4.527 -0.189 0.000 0.324 123 F C 0.711 176.590 175.800 0.130 0.000 1.077 123 F CA -0.497 57.594 58.000 0.153 0.000 0.944 123 F CB 1.890 41.004 39.000 0.190 0.000 1.175 123 F HN -0.402 nan 8.300 nan 0.000 0.468 124 S N 0.237 116.136 115.700 0.332 0.000 2.732 124 S HA 0.787 5.143 4.470 -0.191 0.000 0.293 124 S C -1.387 173.405 174.600 0.319 0.000 1.159 124 S CA -0.786 57.526 58.200 0.187 0.000 0.847 124 S CB 1.968 65.077 63.200 -0.151 0.000 1.169 124 S HN 0.849 nan 8.310 nan 0.000 0.501 125 C N 0.381 119.837 119.300 0.259 0.000 3.082 125 C HA 0.830 5.175 4.460 -0.191 0.000 0.324 125 C C -1.134 174.031 174.990 0.293 0.000 1.210 125 C CA -0.876 58.375 59.018 0.389 0.000 1.366 125 C CB 0.924 28.913 27.740 0.414 0.000 1.756 125 C HN 0.940 nan 8.230 nan 0.000 0.485 126 R N 0.992 121.699 120.500 0.346 0.000 2.778 126 R HA 0.905 5.131 4.340 -0.191 0.000 0.277 126 R C -1.294 175.079 176.300 0.122 0.000 0.977 126 R CA -0.317 55.770 56.100 -0.022 0.000 0.950 126 R CB 2.119 32.263 30.300 -0.260 0.000 1.165 126 R HN 0.859 nan 8.270 nan 0.000 0.474 127 F N -1.806 118.091 119.950 -0.088 0.000 2.654 127 F HA 0.653 5.066 4.527 -0.190 0.000 0.308 127 F C -1.528 174.278 175.800 0.010 0.000 1.108 127 F CA -1.149 56.941 58.000 0.149 0.000 0.957 127 F CB 1.085 40.265 39.000 0.299 0.000 1.309 127 F HN 0.093 nan 8.300 nan 0.000 0.446 128 V N 3.312 123.487 119.914 0.436 0.000 2.638 128 V HA 0.458 4.463 4.120 -0.191 0.000 0.306 128 V C -0.308 175.995 176.094 0.348 0.000 1.052 128 V CA -0.772 61.674 62.300 0.243 0.000 0.885 128 V CB 2.034 33.990 31.823 0.220 0.000 0.999 128 V HN 0.754 nan 8.190 nan 0.000 0.424 129 I N 4.951 125.656 120.570 0.225 0.000 2.342 129 I HA 0.392 4.447 4.170 -0.191 0.000 0.291 129 I C -0.867 175.291 176.117 0.068 0.000 1.010 129 I CA 0.092 61.561 61.300 0.281 0.000 1.308 129 I CB 0.696 38.866 38.000 0.283 0.000 1.400 129 I HN 0.424 nan 8.210 nan 0.000 0.488 130 F N 5.263 125.380 119.950 0.279 0.000 2.444 130 F HA 0.350 4.762 4.527 -0.191 0.000 0.342 130 F C 1.150 177.075 175.800 0.208 0.000 1.121 130 F CA -0.381 57.748 58.000 0.215 0.000 0.997 130 F CB 1.423 40.548 39.000 0.208 0.000 1.130 130 F HN 0.511 nan 8.300 nan 0.000 0.454 131 E N 1.684 122.058 120.200 0.290 0.000 2.152 131 E HA 0.203 4.438 4.350 -0.191 0.000 0.195 131 E C 1.066 177.760 176.600 0.157 0.000 0.934 131 E CA 0.565 57.100 56.400 0.225 0.000 0.869 131 E CB 0.450 30.242 29.700 0.153 0.000 0.842 131 E HN 0.706 nan 8.360 nan 0.000 0.472 132 A N 0.373 123.250 122.820 0.094 0.000 2.085 132 A HA 0.167 4.372 4.320 -0.191 0.000 0.202 132 A C 1.980 179.546 177.584 -0.029 0.000 2.124 132 A CA 0.278 52.334 52.037 0.031 0.000 1.584 132 A CB -0.540 18.478 19.000 0.030 0.000 1.136 132 A HN 0.029 nan 8.150 nan 0.000 0.493 133 T N 0.792 115.334 114.554 -0.018 0.000 2.788 133 T HA -0.014 4.222 4.350 -0.191 0.000 0.268 133 T C 1.785 176.484 174.700 -0.001 0.000 1.044 133 T CA 1.572 63.650 62.100 -0.036 0.000 1.139 133 T CB -0.627 68.227 68.868 -0.024 0.000 0.867 133 T HN 0.660 nan 8.240 nan 0.000 0.454 134 G N 1.593 110.436 108.800 0.072 0.000 2.501 134 G HA2 -0.222 3.624 3.960 -0.191 0.000 0.220 134 G HA3 -0.222 3.624 3.960 -0.191 0.000 0.220 134 G C 1.772 176.787 174.900 0.192 0.000 1.114 134 G CA 1.278 46.482 45.100 0.174 0.000 0.757 134 G HN 0.644 nan 8.290 nan 0.000 0.559 135 S N 0.804 116.562 115.700 0.097 0.000 2.469 135 S HA -0.106 4.250 4.470 -0.191 0.000 0.238 135 S C 1.588 176.129 174.600 -0.098 0.000 0.998 135 S CA 1.446 59.664 58.200 0.031 0.000 0.957 135 S CB -0.157 62.940 63.200 -0.172 0.000 0.764 135 S HN 0.290 nan 8.310 nan 0.000 0.514 136 D N 1.273 121.610 120.400 -0.105 0.000 2.310 136 D HA 0.040 4.565 4.640 -0.191 0.000 0.212 136 D C 1.540 177.799 176.300 -0.069 0.000 0.965 136 D CA 0.762 54.704 54.000 -0.096 0.000 0.879 136 D CB -0.214 40.535 40.800 -0.086 0.000 0.921 136 D HN 0.384 nan 8.370 nan 0.000 0.510 137 M N -0.193 119.351 119.600 -0.093 0.000 2.595 137 M HA 0.104 4.470 4.480 -0.191 0.000 0.248 137 M C 1.844 177.895 176.300 -0.415 0.000 1.119 137 M CA 0.153 55.366 55.300 -0.145 0.000 1.079 137 M CB -0.080 32.499 32.600 -0.034 0.000 1.472 137 M HN 0.070 nan 8.290 nan 0.000 0.501 138 I N 0.256 120.541 120.570 -0.475 0.000 2.142 138 I HA -0.310 3.746 4.170 -0.191 0.000 0.240 138 I C 2.523 178.491 176.117 -0.248 0.000 1.078 138 I CA 1.774 62.753 61.300 -0.534 0.000 1.343 138 I CB -0.329 37.567 38.000 -0.172 0.000 1.046 138 I HN 0.331 nan 8.210 nan 0.000 0.405 139 S N -0.579 115.051 115.700 -0.116 0.000 2.423 139 S HA -0.130 4.225 4.470 -0.191 0.000 0.231 139 S C 1.901 176.466 174.600 -0.059 0.000 1.014 139 S CA 1.530 59.697 58.200 -0.056 0.000 0.965 139 S CB -0.717 62.479 63.200 -0.008 0.000 0.785 139 S HN 0.364 nan 8.310 nan 0.000 0.495 140 T N 2.074 116.593 114.554 -0.057 0.000 2.812 140 T HA 0.067 4.302 4.350 -0.191 0.000 0.264 140 T C 1.884 176.537 174.700 -0.079 0.000 1.042 140 T CA 1.257 63.340 62.100 -0.029 0.000 1.140 140 T CB -0.419 68.480 68.868 0.052 0.000 0.870 140 T HN 0.297 nan 8.240 nan 0.000 0.445 141 V N 1.782 121.626 119.914 -0.116 0.000 2.379 141 V HA -0.159 3.846 4.120 -0.191 0.000 0.245 141 V C 2.698 178.724 176.094 -0.114 0.000 1.044 141 V CA 1.542 63.792 62.300 -0.083 0.000 1.036 141 V CB -0.696 31.132 31.823 0.009 0.000 0.664 141 V HN 0.480 nan 8.190 nan 0.000 0.453 142 Q N 0.370 120.093 119.800 -0.128 0.000 2.096 142 Q HA -0.257 3.969 4.340 -0.191 0.000 0.204 142 Q C 2.179 178.102 176.000 -0.129 0.000 0.982 142 Q CA 2.339 58.054 55.803 -0.147 0.000 0.850 142 Q CB -0.205 28.457 28.738 -0.126 0.000 0.901 142 Q HN 0.621 nan 8.270 nan 0.000 0.422 143 A N 0.443 123.208 122.820 -0.092 0.000 1.930 143 A HA 0.066 4.271 4.320 -0.191 0.000 0.215 143 A C 2.251 179.791 177.584 -0.074 0.000 1.176 143 A CA 1.282 53.277 52.037 -0.070 0.000 0.632 143 A CB -0.656 18.319 19.000 -0.042 0.000 0.819 143 A HN 0.535 nan 8.150 nan 0.000 0.445 144 A N 0.106 122.875 122.820 -0.084 0.000 1.902 144 A HA -0.048 4.157 4.320 -0.191 0.000 0.217 144 A C 2.141 179.669 177.584 -0.092 0.000 1.181 144 A CA 1.485 53.468 52.037 -0.090 0.000 0.623 144 A CB -0.627 18.316 19.000 -0.095 0.000 0.818 144 A HN 0.466 nan 8.150 nan 0.000 0.443 145 L N -0.490 120.679 121.223 -0.090 0.000 2.017 145 L HA -0.194 4.031 4.340 -0.191 0.000 0.208 145 L C 2.486 179.366 176.870 0.016 0.000 1.073 145 L CA 1.388 56.217 54.840 -0.019 0.000 0.745 145 L CB -0.589 41.382 42.059 -0.145 0.000 0.894 145 L HN 0.368 nan 8.230 nan 0.000 0.432 146 I N -0.062 120.475 120.570 -0.055 0.000 2.264 146 I HA -0.323 3.732 4.170 -0.191 0.000 0.248 146 I C 2.706 178.812 176.117 -0.018 0.000 1.111 146 I CA 1.463 62.740 61.300 -0.038 0.000 1.382 146 I CB -0.326 37.632 38.000 -0.070 0.000 1.060 146 I HN 0.290 nan 8.210 nan 0.000 0.418 147 K N 1.564 121.936 120.400 -0.047 0.000 2.062 147 K HA -0.111 4.095 4.320 -0.191 0.000 0.205 147 K C 2.119 178.662 176.600 -0.096 0.000 1.051 147 K CA 1.183 57.438 56.287 -0.054 0.000 0.941 147 K CB 0.013 32.478 32.500 -0.058 0.000 0.719 147 K HN 0.206 nan 8.250 nan 0.000 0.440 148 I N -0.000 120.461 120.570 -0.181 0.000 2.252 148 I HA -0.253 3.802 4.170 -0.191 0.000 0.245 148 I C 1.500 177.369 176.117 -0.414 0.000 1.102 148 I CA 1.256 62.331 61.300 -0.374 0.000 1.385 148 I CB -0.079 37.550 38.000 -0.618 0.000 1.064 148 I HN 0.186 nan 8.210 nan 0.000 0.414 149 Y N 0.016 120.320 120.300 0.006 0.000 2.507 149 Y HA 0.174 4.609 4.550 -0.191 0.000 0.263 149 Y C 0.599 176.548 175.900 0.081 0.000 1.093 149 Y CA -0.603 57.523 58.100 0.043 0.000 1.285 149 Y CB 0.223 38.697 38.460 0.024 0.000 1.115 149 Y HN -0.103 nan 8.280 nan 0.000 0.533 150 K N -0.431 120.070 120.400 0.168 0.000 3.278 150 K HA -0.174 4.031 4.320 -0.191 0.000 0.270 150 K C -2.878 173.827 176.600 0.174 0.000 0.955 150 K CA 0.179 56.562 56.287 0.159 0.000 0.723 150 K CB -1.952 30.661 32.500 0.188 0.000 1.382 150 K HN 0.285 nan 8.250 nan 0.000 0.461 151 P HA -0.038 nan 4.420 nan 0.000 0.265 151 P C 1.309 178.540 177.300 -0.116 0.000 1.193 151 P CA -0.354 62.745 63.100 -0.003 0.000 0.765 151 P CB 0.534 32.190 31.700 -0.074 0.000 0.823 152 L N 3.887 124.904 121.223 -0.343 0.000 2.021 152 L HA -0.145 4.081 4.340 -0.191 0.000 0.215 152 L C 1.179 178.066 176.870 0.029 0.000 1.074 152 L CA 2.028 56.581 54.840 -0.479 0.000 0.760 152 L CB -0.954 40.771 42.059 -0.556 0.000 0.889 152 L HN 0.431 nan 8.230 nan 0.000 0.433 153 W N -0.341 120.957 121.300 -0.004 0.000 3.180 153 W HA 0.117 4.666 4.660 -0.185 0.000 0.254 153 W C 1.836 178.498 176.519 0.238 0.000 1.318 153 W CA 0.324 57.766 57.345 0.160 0.000 1.608 153 W CB -1.376 28.198 29.460 0.190 0.000 1.124 153 W HN 0.381 nan 8.180 nan 0.000 0.694 154 N N -1.077 117.797 118.700 0.290 0.000 2.415 154 N HA -0.073 4.552 4.740 -0.191 0.000 0.174 154 N C 1.735 177.316 175.510 0.117 0.000 1.048 154 N CA 1.693 54.839 53.050 0.161 0.000 0.895 154 N CB -0.014 38.476 38.487 0.005 0.000 1.036 154 N HN -0.022 nan 8.380 nan 0.000 0.449 155 T N -3.940 110.667 114.554 0.088 0.000 2.958 155 T HA 0.296 4.531 4.350 -0.191 0.000 0.256 155 T C 1.206 175.951 174.700 0.075 0.000 0.983 155 T CA -0.064 62.079 62.100 0.071 0.000 0.924 155 T CB 0.205 69.115 68.868 0.069 0.000 1.136 155 T HN -0.107 nan 8.240 nan 0.000 0.506 156 V N 0.282 120.238 119.914 0.069 0.000 3.161 156 V HA 0.394 4.399 4.120 -0.191 0.000 0.221 156 V C 0.431 176.602 176.094 0.128 0.000 1.296 156 V CA -0.087 62.257 62.300 0.074 0.000 1.306 156 V CB 0.965 32.784 31.823 -0.007 0.000 1.171 156 V HN 0.272 nan 8.190 nan 0.000 0.513 157 V N 3.096 123.123 119.914 0.189 0.000 2.259 157 V HA 0.379 4.385 4.120 -0.191 0.000 0.267 157 V C -0.738 175.504 176.094 0.246 0.000 1.051 157 V CA -0.679 61.763 62.300 0.237 0.000 0.830 157 V CB 0.465 32.500 31.823 0.353 0.000 1.080 157 V HN 0.381 nan 8.190 nan 0.000 0.467 158 D N 3.005 123.519 120.400 0.190 0.000 2.357 158 D HA 0.519 5.044 4.640 -0.191 0.000 0.242 158 D C 1.199 177.601 176.300 0.170 0.000 1.153 158 D CA 1.182 55.288 54.000 0.176 0.000 0.918 158 D CB 1.784 42.667 40.800 0.138 0.000 1.181 158 D HN 0.673 nan 8.370 nan 0.000 0.435 159 G N 0.213 109.088 108.800 0.124 0.000 2.545 159 G HA2 -0.291 3.555 3.960 -0.191 0.000 0.195 159 G HA3 -0.291 3.555 3.960 -0.191 0.000 0.195 159 G C 0.897 175.732 174.900 -0.109 0.000 1.009 159 G CA 0.047 45.197 45.100 0.084 0.000 0.703 159 G HN 0.415 nan 8.290 nan 0.000 0.479 160 F N 2.732 122.324 119.950 -0.597 0.000 2.115 160 F HA 0.060 4.473 4.527 -0.190 0.000 0.300 160 F C 2.229 177.579 175.800 -0.751 0.000 1.092 160 F CA 2.784 60.019 58.000 -1.276 0.000 1.245 160 F CB -0.455 37.582 39.000 -1.604 0.000 0.995 160 F HN 0.230 nan 8.300 nan 0.000 0.481 161 G N -0.088 108.414 108.800 -0.497 0.000 2.985 161 G HA2 -0.053 3.792 3.960 -0.191 0.000 0.209 161 G HA3 -0.053 3.792 3.960 -0.191 0.000 0.209 161 G C 0.424 175.068 174.900 -0.427 0.000 1.165 161 G CA -0.246 44.615 45.100 -0.398 0.000 0.776 161 G HN 0.209 nan 8.290 nan 0.000 0.541 162 N N 0.778 119.280 118.700 -0.331 0.000 2.483 162 N HA 0.301 4.927 4.740 -0.191 0.000 0.269 162 N C -0.081 175.151 175.510 -0.463 0.000 1.209 162 N CA 0.024 52.918 53.050 -0.260 0.000 0.969 162 N CB 0.645 39.149 38.487 0.029 0.000 1.173 162 N HN 0.282 nan 8.380 nan 0.000 0.475 163 H N -1.299 117.597 119.070 -0.291 0.000 2.824 163 H HA 0.222 4.661 4.556 -0.195 0.000 0.345 163 H C -0.030 174.506 175.328 -1.319 0.000 1.252 163 H CA -0.622 55.092 56.048 -0.558 0.000 1.246 163 H CB 0.566 30.098 29.762 -0.384 0.000 1.908 163 H HN 0.374 nan 8.280 nan 0.000 0.601 164 T N 1.835 115.581 114.554 -1.347 0.000 2.923 164 T HA -0.032 4.203 4.350 -0.191 0.000 0.304 164 T C -1.251 172.977 174.700 -0.786 0.000 1.044 164 T CA -0.920 60.387 62.100 -1.321 0.000 1.141 164 T CB 0.108 68.649 68.868 -0.545 0.000 1.023 164 T HN 0.425 nan 8.240 nan 0.000 0.533 165 P HA 0.206 nan 4.420 nan 0.000 0.216 165 P C 0.565 177.596 177.300 -0.448 0.000 1.153 165 P CA 1.141 63.923 63.100 -0.529 0.000 0.844 165 P CB -0.148 31.235 31.700 -0.528 0.000 0.787 166 G N -0.859 107.626 108.800 -0.526 0.000 2.499 166 G HA2 0.324 4.169 3.960 -0.191 0.000 0.474 166 G HA3 0.324 4.169 3.960 -0.191 0.000 0.474 166 G C -0.120 174.648 174.900 -0.220 0.000 1.044 166 G CA -0.330 44.597 45.100 -0.289 0.000 1.316 166 G HN 0.390 nan 8.290 nan 0.000 0.617 167 A N 0.636 123.450 122.820 -0.011 0.000 1.411 167 A HA 0.428 4.633 4.320 -0.191 0.000 0.183 167 A C 2.532 180.216 177.584 0.166 0.000 1.192 167 A CA 2.292 54.486 52.037 0.262 0.000 0.677 167 A CB -0.894 nan 19.000 nan 0.000 1.075 167 A HN 3.019 nan 8.150 nan 0.000 0.161 168 G N 1.786 110.785 108.800 0.332 0.000 2.168 168 G HA2 -0.304 3.541 3.960 -0.191 0.000 0.263 168 G HA3 -0.304 3.541 3.960 -0.191 0.000 0.263 168 G C 0.502 175.452 174.900 0.084 0.000 0.977 168 G CA 1.244 46.464 45.100 0.199 0.000 0.659 168 G HN 1.468 nan 8.290 nan 0.000 0.533 169 R N -0.526 119.932 120.500 -0.071 0.000 2.694 169 R HA 0.460 4.686 4.340 -0.191 0.000 0.334 169 R C 0.061 176.221 176.300 -0.234 0.000 1.143 169 R CA -0.318 55.694 56.100 -0.146 0.000 1.073 169 R CB -0.265 29.915 30.300 -0.199 0.000 1.366 169 R HN 0.298 nan 8.270 nan 0.000 0.577 170 F N -0.385 119.598 119.950 0.055 0.000 2.894 170 F HA 0.315 4.861 4.527 0.031 0.000 0.310 170 F C 1.308 177.151 175.800 0.071 0.000 1.204 170 F CA -0.330 57.720 58.000 0.083 0.000 1.290 170 F CB 0.466 39.518 39.000 0.087 0.000 1.317 170 F HN 0.135 nan 8.300 nan 0.000 0.545 171 A N -0.562 122.350 122.820 0.153 0.000 2.026 171 A HA 0.123 4.329 4.320 -0.191 0.000 0.201 171 A C 1.113 178.756 177.584 0.098 0.000 1.318 171 A CA -0.211 51.895 52.037 0.115 0.000 0.857 171 A CB -0.059 18.987 19.000 0.077 0.000 0.939 171 A HN 0.427 nan 8.150 nan 0.000 0.476 172 Q N 0.113 119.965 119.800 0.086 0.000 2.492 172 Q HA 0.589 4.814 4.340 -0.191 0.000 0.238 172 Q C 0.203 176.278 176.000 0.124 0.000 1.045 172 Q CA -0.121 55.734 55.803 0.088 0.000 0.934 172 Q CB 0.442 29.221 28.738 0.068 0.000 1.276 172 Q HN 0.343 nan 8.270 nan 0.000 0.521 173 A N 1.445 124.339 122.820 0.123 0.000 2.313 173 A HA 0.252 4.457 4.320 -0.191 0.000 0.261 173 A C 0.076 177.760 177.584 0.166 0.000 1.090 173 A CA -0.676 51.454 52.037 0.156 0.000 0.807 173 A CB 0.341 19.435 19.000 0.156 0.000 1.055 173 A HN 0.773 nan 8.150 nan 0.000 0.492 174 K N 0.813 121.312 120.400 0.165 0.000 2.319 174 K HA 0.234 4.439 4.320 -0.191 0.000 0.265 174 K C 0.155 176.804 176.600 0.082 0.000 1.000 174 K CA 0.360 56.697 56.287 0.084 0.000 0.943 174 K CB 0.366 32.834 32.500 -0.053 0.000 0.950 174 K HN 0.736 nan 8.250 nan 0.000 0.485 175 S N 1.319 117.065 115.700 0.077 0.000 2.603 175 S HA 0.014 4.370 4.470 -0.191 0.000 0.268 175 S C 0.388 175.032 174.600 0.075 0.000 1.317 175 S CA -0.394 57.870 58.200 0.106 0.000 1.012 175 S CB 0.960 64.248 63.200 0.146 0.000 0.926 175 S HN 0.643 nan 8.310 nan 0.000 0.539 176 D N 0.343 120.803 120.400 0.100 0.000 2.190 176 D HA -0.120 4.406 4.640 -0.191 0.000 0.200 176 D C 1.176 177.495 176.300 0.032 0.000 0.992 176 D CA 1.271 55.316 54.000 0.074 0.000 0.854 176 D CB -0.298 40.568 40.800 0.108 0.000 0.936 176 D HN 0.828 nan 8.370 nan 0.000 0.462 177 W N 1.730 122.977 121.300 -0.090 0.000 2.379 177 W HA -0.105 4.437 4.660 -0.197 0.000 0.307 177 W C 1.684 178.112 176.519 -0.152 0.000 1.200 177 W CA 1.168 58.422 57.345 -0.151 0.000 1.297 177 W CB 0.052 29.368 29.460 -0.240 0.000 1.140 177 W HN -0.132 nan 8.180 nan 0.000 0.507 178 D N -0.019 120.442 120.400 0.101 0.000 2.264 178 D HA -0.191 4.334 4.640 -0.191 0.000 0.208 178 D C 2.214 178.340 176.300 -0.290 0.000 0.966 178 D CA 1.631 55.571 54.000 -0.100 0.000 0.864 178 D CB -0.425 40.301 40.800 -0.122 0.000 0.933 178 D HN 0.300 nan 8.370 nan 0.000 0.499 179 V N 1.816 121.550 119.914 -0.300 0.000 2.379 179 V HA -0.145 3.860 4.120 -0.191 0.000 0.245 179 V C 2.144 178.044 176.094 -0.324 0.000 1.044 179 V CA 1.099 63.184 62.300 -0.358 0.000 1.036 179 V CB -0.414 31.213 31.823 -0.327 0.000 0.664 179 V HN 0.244 nan 8.190 nan 0.000 0.453 180 I N -2.144 118.173 120.570 -0.421 0.000 3.419 180 I HA 0.177 4.232 4.170 -0.191 0.000 0.286 180 I C 0.697 176.268 176.117 -0.910 0.000 1.268 180 I CA 0.654 61.616 61.300 -0.563 0.000 1.414 180 I CB -0.392 37.276 38.000 -0.555 0.000 1.074 180 I HN 0.302 nan 8.210 nan 0.000 0.457 181 H N 3.787 122.461 119.070 -0.661 0.000 2.348 181 H HA 0.459 4.899 4.556 -0.193 0.000 0.232 181 H C -2.544 172.453 175.328 -0.551 0.000 1.419 181 H CA -2.100 53.466 56.048 -0.802 0.000 1.416 181 H CB 0.190 28.996 29.762 -1.594 0.000 1.510 181 H HN 0.254 nan 8.280 nan 0.000 0.507 182 P HA 0.327 nan 4.420 nan 0.000 0.278 182 P C 0.341 177.578 177.300 -0.105 0.000 1.238 182 P CA -0.230 62.768 63.100 -0.170 0.000 0.794 182 P CB 1.932 33.547 31.700 -0.141 0.000 0.955 183 G N 1.923 110.686 108.800 -0.062 0.000 2.684 183 G HA2 0.347 4.193 3.960 -0.191 0.000 0.289 183 G HA3 0.347 4.193 3.960 -0.191 0.000 0.289 183 G C -0.847 174.019 174.900 -0.057 0.000 1.416 183 G CA -0.758 44.293 45.100 -0.081 0.000 1.235 183 G HN 0.312 nan 8.290 nan 0.000 0.576 184 R N 2.077 122.516 120.500 -0.101 0.000 2.442 184 R HA 0.145 4.371 4.340 -0.191 0.000 0.291 184 R C 0.916 177.093 176.300 -0.205 0.000 1.069 184 R CA -0.480 55.529 56.100 -0.150 0.000 1.022 184 R CB 1.456 31.568 30.300 -0.312 0.000 0.976 184 R HN 0.634 nan 8.270 nan 0.000 0.443 185 E N 3.543 123.715 120.200 -0.046 0.000 2.108 185 E HA -0.279 3.956 4.350 -0.191 0.000 0.203 185 E C 1.880 178.502 176.600 0.036 0.000 1.022 185 E CA 2.042 58.448 56.400 0.011 0.000 0.823 185 E CB -0.155 29.593 29.700 0.079 0.000 0.744 185 E HN 0.807 nan 8.360 nan 0.000 0.456 186 W N 1.011 122.357 121.300 0.076 0.000 2.374 186 W HA 0.099 4.627 4.660 -0.220 0.000 0.288 186 W C 1.952 178.566 176.519 0.158 0.000 1.218 186 W CA 0.832 58.257 57.345 0.134 0.000 1.245 186 W CB -0.661 28.895 29.460 0.159 0.000 1.126 186 W HN -0.025 nan 8.180 nan 0.000 0.545 187 A N 2.016 124.446 122.820 -0.650 0.000 2.019 187 A HA -0.149 4.057 4.320 -0.191 0.000 0.219 187 A C 2.056 179.556 177.584 -0.141 0.000 1.164 187 A CA 2.938 54.637 52.037 -0.563 0.000 0.644 187 A CB -1.300 17.218 19.000 -0.803 0.000 0.805 187 A HN 0.461 nan 8.150 nan 0.000 0.449 188 E N 0.589 120.734 120.200 -0.092 0.000 2.267 188 E HA -0.230 4.005 4.350 -0.191 0.000 0.197 188 E C 1.701 178.319 176.600 0.030 0.000 0.998 188 E CA 1.708 58.091 56.400 -0.028 0.000 0.830 188 E CB -0.607 nan 29.700 nan 0.000 0.751 188 E HN 0.571 nan 8.360 nan 0.000 0.491 189 K N -0.411 120.040 120.400 0.085 0.000 2.365 189 K HA 0.109 4.314 4.320 -0.191 0.000 0.197 189 K C 2.190 178.914 176.600 0.206 0.000 1.042 189 K CA 0.675 57.012 56.287 0.085 0.000 0.987 189 K CB -1.166 31.317 32.500 -0.027 0.000 0.779 189 K HN 0.535 nan 8.250 nan 0.000 0.484 190 C N 1.299 120.754 119.300 0.258 0.000 2.413 190 C HA -0.140 4.206 4.460 -0.191 0.000 0.277 190 C C 1.575 176.685 174.990 0.201 0.000 1.228 190 C CA 1.873 61.059 59.018 0.281 0.000 1.731 190 C CB -1.142 26.745 27.740 0.245 0.000 2.042 190 C HN 0.752 nan 8.230 nan 0.000 0.468 191 T N -2.001 112.648 114.554 0.158 0.000 4.242 191 T HA -0.168 4.068 4.350 -0.191 0.000 0.327 191 T C 0.370 175.129 174.700 0.098 0.000 0.837 191 T CA 0.603 62.772 62.100 0.115 0.000 1.949 191 T CB -2.247 66.673 68.868 0.086 0.000 1.943 191 T HN 0.940 nan 8.240 nan 0.000 0.863 192 G N -0.404 108.464 108.800 0.114 0.000 2.651 192 G HA2 0.470 4.316 3.960 -0.191 0.000 0.260 192 G HA3 0.470 4.316 3.960 -0.191 0.000 0.260 192 G C 0.129 175.067 174.900 0.062 0.000 1.216 192 G CA -0.159 44.992 45.100 0.086 0.000 0.913 192 G HN 1.219 nan 8.290 nan 0.000 0.535 193 V N 1.811 121.740 119.914 0.026 0.000 2.372 193 V HA 0.354 4.359 4.120 -0.191 0.000 0.261 193 V C 0.445 176.535 176.094 -0.008 0.000 1.055 193 V CA -0.761 61.515 62.300 -0.040 0.000 0.930 193 V CB -0.908 30.890 31.823 -0.041 0.000 1.031 193 V HN 0.886 nan 8.190 nan 0.000 0.479 194 H N 3.924 123.023 119.070 0.048 0.000 2.544 194 H HA 0.608 5.047 4.556 -0.194 0.000 0.365 194 H C 0.610 175.975 175.328 0.062 0.000 1.268 194 H CA -0.392 55.688 56.048 0.052 0.000 1.400 194 H CB 0.259 30.046 29.762 0.043 0.000 1.538 194 H HN 0.552 nan 8.280 nan 0.000 0.597 195 S N 0.176 116.020 115.700 0.240 0.000 2.572 195 S HA -0.044 4.312 4.470 -0.191 0.000 0.267 195 S C 0.298 175.054 174.600 0.259 0.000 1.361 195 S CA -0.453 57.869 58.200 0.204 0.000 1.009 195 S CB 0.189 63.503 63.200 0.190 0.000 0.888 195 S HN 0.644 nan 8.310 nan 0.000 0.553 196 E N 1.460 121.815 120.200 0.259 0.000 2.227 196 E HA 0.162 4.398 4.350 -0.191 0.000 0.282 196 E C -1.663 175.072 176.600 0.226 0.000 1.015 196 E CA -2.333 54.216 56.400 0.247 0.000 0.823 196 E CB 1.084 30.932 29.700 0.246 0.000 1.081 196 E HN 0.208 nan 8.360 nan 0.000 0.396 197 P HA -0.258 nan 4.420 nan 0.000 0.222 197 P C 1.158 178.497 177.300 0.065 0.000 1.157 197 P CA 1.485 64.632 63.100 0.078 0.000 0.905 197 P CB -0.139 31.590 31.700 0.048 0.000 0.792 198 Y N -1.354 118.903 120.300 -0.070 0.000 2.151 198 Y HA -0.248 4.187 4.550 -0.192 0.000 0.284 198 Y C 1.988 177.764 175.900 -0.207 0.000 1.166 198 Y CA 1.674 59.650 58.100 -0.207 0.000 1.163 198 Y CB -0.825 37.397 38.460 -0.397 0.000 0.974 198 Y HN -0.143 nan 8.280 nan 0.000 0.511 199 F N -0.669 119.362 119.950 0.136 0.000 2.387 199 F HA -0.023 4.388 4.527 -0.192 0.000 0.294 199 F C 2.113 177.913 175.800 0.000 0.000 1.093 199 F CA 0.746 58.792 58.000 0.077 0.000 1.420 199 F CB -0.482 38.623 39.000 0.175 0.000 1.086 199 F HN -0.015 nan 8.300 nan 0.000 0.531 200 I N 0.133 120.808 120.570 0.174 0.000 2.118 200 I HA -0.326 3.729 4.170 -0.191 0.000 0.241 200 I C 2.203 178.344 176.117 0.040 0.000 1.070 200 I CA 1.685 63.047 61.300 0.103 0.000 1.327 200 I CB -0.596 37.449 38.000 0.075 0.000 1.034 200 I HN 0.176 nan 8.210 nan 0.000 0.405 201 E N 0.598 120.767 120.200 -0.053 0.000 2.058 201 E HA -0.225 4.011 4.350 -0.191 0.000 0.194 201 E C 2.136 178.662 176.600 -0.124 0.000 0.997 201 E CA 1.173 57.513 56.400 -0.101 0.000 0.801 201 E CB -0.140 29.446 29.700 -0.190 0.000 0.746 201 E HN 0.466 nan 8.360 nan 0.000 0.450 202 E N 0.780 120.825 120.200 -0.257 0.000 2.110 202 E HA -0.166 4.069 4.350 -0.191 0.000 0.193 202 E C 2.047 178.650 176.600 0.005 0.000 0.988 202 E CA 0.809 57.101 56.400 -0.180 0.000 0.804 202 E CB -0.238 29.322 29.700 -0.232 0.000 0.745 202 E HN 0.251 nan 8.360 nan 0.000 0.458 203 R N 0.271 120.809 120.500 0.063 0.000 2.081 203 R HA -0.052 4.173 4.340 -0.191 0.000 0.235 203 R C 2.585 178.956 176.300 0.118 0.000 1.131 203 R CA 1.002 57.164 56.100 0.104 0.000 0.960 203 R CB -0.370 30.001 30.300 0.119 0.000 0.856 203 R HN 0.184 nan 8.270 nan 0.000 0.436 204 I N 1.037 121.684 120.570 0.128 0.000 2.142 204 I HA -0.313 3.743 4.170 -0.191 0.000 0.240 204 I C 2.170 178.434 176.117 0.244 0.000 1.078 204 I CA 1.554 62.965 61.300 0.186 0.000 1.343 204 I CB -0.242 37.923 38.000 0.276 0.000 1.046 204 I HN 0.097 nan 8.210 nan 0.000 0.405 205 K N 0.178 120.693 120.400 0.192 0.000 2.103 205 K HA -0.208 3.998 4.320 -0.191 0.000 0.207 205 K C 2.248 178.945 176.600 0.162 0.000 1.048 205 K CA 1.113 57.514 56.287 0.190 0.000 0.930 205 K CB -0.184 32.354 32.500 0.064 0.000 0.716 205 K HN 0.307 nan 8.250 nan 0.000 0.444 206 Q N 0.070 119.938 119.800 0.112 0.000 2.061 206 Q HA -0.209 4.016 4.340 -0.191 0.000 0.204 206 Q C 2.025 178.066 176.000 0.068 0.000 0.984 206 Q CA 1.555 57.410 55.803 0.086 0.000 0.846 206 Q CB -0.477 28.311 28.738 0.082 0.000 0.902 206 Q HN 0.413 nan 8.270 nan 0.000 0.421 207 Y N 0.529 120.792 120.300 -0.063 0.000 2.069 207 Y HA -0.290 4.146 4.550 -0.190 0.000 0.278 207 Y C 1.865 177.636 175.900 -0.216 0.000 1.175 207 Y CA 1.859 59.838 58.100 -0.201 0.000 1.134 207 Y CB -0.558 37.673 38.460 -0.381 0.000 0.965 207 Y HN 0.018 nan 8.280 nan 0.000 0.498 208 F N -0.160 119.776 119.950 -0.024 0.000 2.407 208 F HA -0.061 4.351 4.527 -0.192 0.000 0.299 208 F C 2.619 178.351 175.800 -0.114 0.000 1.097 208 F CA 1.134 59.058 58.000 -0.126 0.000 1.422 208 F CB -0.811 38.164 39.000 -0.042 0.000 1.067 208 F HN 0.176 nan 8.300 nan 0.000 0.539 209 S N -1.359 114.392 115.700 0.083 0.000 2.558 209 S HA 0.344 4.699 4.470 -0.191 0.000 0.217 209 S C 0.737 175.328 174.600 -0.015 0.000 0.975 209 S CA 0.407 58.627 58.200 0.033 0.000 0.912 209 S CB -0.720 62.502 63.200 0.036 0.000 0.776 209 S HN 0.298 nan 8.310 nan 0.000 0.526 210 K N 0.000 120.361 120.400 -0.065 0.000 2.780 210 K HA 0.000 4.205 4.320 -0.191 0.000 0.191 210 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 210 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543