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 2i81_1_B DATA FIRST_RESID 3 DATA SEQUENCE TYVGKEAPFF KAEAVFGDNS FGEVNLTQFI GKKYVLLYFY PLDFTFVCPS DATA SEQUENCE EIIALDKALD AFHERNVELL GCSVDSKYTH LAWKKTPLAK GGIGNIKHTL DATA SEQUENCE LSDITKSISK DYNVLFDDSV SLRAFVLIDM NGIVQHLLVN NLAIGRSVDE DATA SEQUENCE ILRIIDAIQH HEKYGDVCPA NWQKGKVSMK PSEEGVAQYL STL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.643 174.700 -0.095 0.000 1.109 3 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 3 T CB 0.000 68.749 68.868 -0.199 0.000 0.612 4 Y N 1.649 121.950 120.300 0.002 0.000 2.458 4 Y HA 0.653 5.204 4.550 0.002 0.000 0.256 4 Y C 0.386 176.307 175.900 0.035 0.000 1.159 4 Y CA -0.692 57.411 58.100 0.006 0.000 1.261 4 Y CB -0.155 38.289 38.460 -0.027 0.000 1.119 4 Y HN 0.266 nan 8.280 nan 0.000 0.524 5 V N 2.715 122.574 119.914 -0.090 0.000 2.529 5 V HA 0.336 4.457 4.120 0.002 0.000 0.292 5 V C 1.284 177.409 176.094 0.052 0.000 1.028 5 V CA 0.948 63.257 62.300 0.015 0.000 1.074 5 V CB 0.235 32.017 31.823 -0.068 0.000 0.958 5 V HN 0.815 nan 8.190 nan 0.000 0.481 6 G N 3.745 112.602 108.800 0.095 0.000 2.176 6 G HA2 -0.186 3.775 3.960 0.002 0.000 0.253 6 G HA3 -0.186 3.775 3.960 0.002 0.000 0.253 6 G C 0.223 175.176 174.900 0.087 0.000 0.979 6 G CA 0.138 45.284 45.100 0.078 0.000 0.641 6 G HN 0.543 nan 8.290 nan 0.000 0.530 7 K N 0.548 121.019 120.400 0.118 0.000 2.331 7 K HA 0.499 4.820 4.320 0.002 0.000 0.238 7 K C 0.375 177.055 176.600 0.133 0.000 1.058 7 K CA -0.719 55.636 56.287 0.114 0.000 0.871 7 K CB 0.753 33.322 32.500 0.114 0.000 1.292 7 K HN 0.422 nan 8.250 nan 0.000 0.470 8 E N 0.647 120.908 120.200 0.102 0.000 2.376 8 E HA 0.240 4.591 4.350 0.002 0.000 0.266 8 E C -0.382 176.264 176.600 0.077 0.000 1.009 8 E CA -0.316 56.139 56.400 0.091 0.000 0.902 8 E CB 0.372 30.111 29.700 0.066 0.000 0.972 8 E HN 0.491 nan 8.360 nan 0.000 0.439 9 A N 4.846 127.720 122.820 0.090 0.000 2.511 9 A HA 0.268 4.589 4.320 0.002 0.000 0.242 9 A C -2.013 175.538 177.584 -0.055 0.000 1.069 9 A CA -1.049 51.000 52.037 0.021 0.000 0.763 9 A CB -0.532 18.602 19.000 0.223 0.000 1.001 9 A HN 0.470 nan 8.150 nan 0.000 0.498 10 P HA 0.110 nan 4.420 nan 0.000 0.265 10 P C -0.264 177.098 177.300 0.102 0.000 1.193 10 P CA 0.042 63.020 63.100 -0.204 0.000 0.765 10 P CB 0.179 31.558 31.700 -0.535 0.000 0.823 11 F N 5.251 125.216 119.950 0.025 0.000 2.563 11 F HA 0.346 4.875 4.527 0.002 0.000 0.363 11 F C -0.206 175.709 175.800 0.193 0.000 1.123 11 F CA 0.232 58.256 58.000 0.040 0.000 1.307 11 F CB -0.033 38.959 39.000 -0.014 0.000 1.115 11 F HN 0.262 nan 8.300 nan 0.000 0.592 12 F N 3.381 122.848 119.950 -0.805 0.000 2.626 12 F HA 0.653 5.182 4.527 0.002 0.000 0.311 12 F C -1.582 173.683 175.800 -0.892 0.000 1.088 12 F CA -1.356 56.286 58.000 -0.597 0.000 0.949 12 F CB 1.681 40.597 39.000 -0.140 0.000 1.322 12 F HN 0.451 nan 8.300 nan 0.000 0.461 13 K N 2.167 122.445 120.400 -0.203 0.000 2.615 13 K HA 0.783 5.105 4.320 0.002 0.000 0.249 13 K C -2.053 174.590 176.600 0.070 0.000 0.977 13 K CA -0.602 55.619 56.287 -0.109 0.000 0.833 13 K CB 1.754 34.244 32.500 -0.017 0.000 1.208 13 K HN 1.180 nan 8.250 nan 0.000 0.443 14 A N 3.598 126.476 122.820 0.096 0.000 2.475 14 A HA 0.439 4.761 4.320 0.002 0.000 0.301 14 A C -1.064 176.521 177.584 0.002 0.000 1.059 14 A CA -0.783 51.284 52.037 0.050 0.000 0.710 14 A CB 1.159 20.180 19.000 0.035 0.000 1.288 14 A HN 0.765 nan 8.150 nan 0.000 0.408 15 E N 0.313 120.491 120.200 -0.036 0.000 2.414 15 E HA 0.391 4.742 4.350 0.002 0.000 0.263 15 E C 0.119 176.644 176.600 -0.125 0.000 1.000 15 E CA 0.425 56.773 56.400 -0.087 0.000 0.914 15 E CB 0.934 30.553 29.700 -0.134 0.000 0.948 15 E HN 0.790 nan 8.360 nan 0.000 0.444 16 A N 2.605 125.306 122.820 -0.199 0.000 2.498 16 A HA 0.516 4.838 4.320 0.002 0.000 0.298 16 A C -1.014 176.369 177.584 -0.335 0.000 1.075 16 A CA -0.702 51.145 52.037 -0.316 0.000 0.714 16 A CB 1.599 20.300 19.000 -0.498 0.000 1.299 16 A HN 0.350 nan 8.150 nan 0.000 0.407 17 V N 2.360 122.130 119.914 -0.239 0.000 2.347 17 V HA 0.376 4.497 4.120 0.002 0.000 0.280 17 V C -0.389 175.561 176.094 -0.241 0.000 1.021 17 V CA -0.081 62.152 62.300 -0.112 0.000 0.847 17 V CB 0.152 32.021 31.823 0.076 0.000 0.990 17 V HN 0.735 nan 8.190 nan 0.000 0.444 18 F N 1.960 121.922 119.950 0.020 0.000 2.352 18 F HA 0.405 4.933 4.527 0.002 0.000 0.304 18 F C 1.903 177.679 175.800 -0.039 0.000 1.215 18 F CA 0.462 58.461 58.000 -0.003 0.000 1.121 18 F CB 0.410 39.417 39.000 0.012 0.000 1.329 18 F HN 0.546 nan 8.300 nan 0.000 0.528 19 G N -0.102 108.828 108.800 0.217 0.000 2.450 19 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 19 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 19 G C 0.844 175.775 174.900 0.052 0.000 1.130 19 G CA 1.041 46.191 45.100 0.083 0.000 0.760 19 G HN 0.708 nan 8.290 nan 0.000 0.557 20 D N -0.543 119.902 120.400 0.075 0.000 2.336 20 D HA 0.069 4.711 4.640 0.002 0.000 0.228 20 D C 0.785 177.085 176.300 0.001 0.000 1.120 20 D CA -0.391 53.625 54.000 0.027 0.000 0.839 20 D CB -0.482 40.325 40.800 0.012 0.000 0.932 20 D HN 0.145 nan 8.370 nan 0.000 0.509 21 N N -0.685 118.013 118.700 -0.004 0.000 2.863 21 N HA -0.194 4.547 4.740 0.002 0.000 0.245 21 N C -0.450 174.932 175.510 -0.214 0.000 1.001 21 N CA 1.203 54.203 53.050 -0.084 0.000 0.901 21 N CB -1.897 36.541 38.487 -0.081 0.000 1.124 21 N HN 0.585 nan 8.380 nan 0.000 0.582 22 S N -0.696 114.946 115.700 -0.096 0.000 2.632 22 S HA 0.675 5.146 4.470 0.002 0.000 0.271 22 S C 0.118 174.694 174.600 -0.040 0.000 1.260 22 S CA -0.787 57.325 58.200 -0.147 0.000 1.010 22 S CB 1.095 64.309 63.200 0.024 0.000 0.965 22 S HN 0.159 nan 8.310 nan 0.000 0.534 23 F N 0.679 120.683 119.950 0.091 0.000 2.385 23 F HA 0.673 5.201 4.527 0.002 0.000 0.336 23 F C 1.288 177.158 175.800 0.118 0.000 1.100 23 F CA -0.068 57.933 58.000 0.001 0.000 1.116 23 F CB 1.687 40.650 39.000 -0.062 0.000 1.166 23 F HN 0.999 nan 8.300 nan 0.000 0.511 24 G N 1.598 110.526 108.800 0.214 0.000 2.772 24 G HA2 0.500 4.461 3.960 0.002 0.000 0.284 24 G HA3 0.500 4.461 3.960 0.002 0.000 0.284 24 G C -2.075 172.879 174.900 0.089 0.000 1.217 24 G CA -0.588 44.697 45.100 0.308 0.000 0.831 24 G HN 0.518 nan 8.290 nan 0.000 0.523 25 E N -1.048 119.254 120.200 0.170 0.000 2.290 25 E HA 0.576 4.927 4.350 0.002 0.000 0.274 25 E C -1.599 175.081 176.600 0.134 0.000 0.889 25 E CA -0.546 55.907 56.400 0.088 0.000 0.760 25 E CB 2.585 32.332 29.700 0.078 0.000 1.206 25 E HN 0.329 nan 8.360 nan 0.000 0.419 26 V N 5.178 125.146 119.914 0.091 0.000 2.540 26 V HA 0.490 4.611 4.120 0.002 0.000 0.302 26 V C -0.332 175.774 176.094 0.019 0.000 1.035 26 V CA -0.901 61.469 62.300 0.117 0.000 0.873 26 V CB 1.631 33.603 31.823 0.249 0.000 0.992 26 V HN 0.752 nan 8.190 nan 0.000 0.428 27 N N 4.556 123.162 118.700 -0.155 0.000 2.328 27 N HA 0.327 5.068 4.740 0.002 0.000 0.299 27 N C 0.491 175.639 175.510 -0.603 0.000 1.179 27 N CA -0.841 51.945 53.050 -0.439 0.000 0.793 27 N CB 2.682 41.016 38.487 -0.255 0.000 1.366 27 N HN 0.527 nan 8.380 nan 0.000 0.493 28 L N 0.998 121.608 121.223 -1.021 0.000 2.217 28 L HA -0.039 4.302 4.340 0.002 0.000 0.211 28 L C 1.415 178.177 176.870 -0.180 0.000 1.107 28 L CA 1.662 56.113 54.840 -0.648 0.000 0.783 28 L CB -1.142 40.387 42.059 -0.883 0.000 0.919 28 L HN 0.670 nan 8.230 nan 0.000 0.442 29 T N 0.706 115.205 114.554 -0.091 0.000 2.881 29 T HA -0.225 4.126 4.350 0.002 0.000 0.270 29 T C 1.715 176.343 174.700 -0.119 0.000 1.068 29 T CA 1.614 63.718 62.100 0.005 0.000 1.131 29 T CB -0.191 68.743 68.868 0.111 0.000 0.871 29 T HN 0.639 nan 8.240 nan 0.000 0.479 30 Q N 0.336 119.945 119.800 -0.318 0.000 2.437 30 Q HA -0.009 4.332 4.340 0.002 0.000 0.210 30 Q C 1.195 176.894 176.000 -0.503 0.000 0.972 30 Q CA 1.202 56.736 55.803 -0.448 0.000 0.903 30 Q CB -0.528 27.861 28.738 -0.582 0.000 0.967 30 Q HN 0.574 nan 8.270 nan 0.000 0.486 31 F N 0.033 119.975 119.950 -0.014 0.000 2.731 31 F HA 0.299 4.827 4.527 0.002 0.000 0.298 31 F C 1.050 176.838 175.800 -0.020 0.000 1.106 31 F CA -0.902 57.096 58.000 -0.004 0.000 1.329 31 F CB 0.463 39.471 39.000 0.014 0.000 1.100 31 F HN 0.042 nan 8.300 nan 0.000 0.592 32 I N 2.158 122.792 120.570 0.106 0.000 2.828 32 I HA -0.028 4.143 4.170 0.002 0.000 0.292 32 I C 1.386 177.516 176.117 0.022 0.000 1.206 32 I CA 1.245 62.577 61.300 0.053 0.000 1.420 32 I CB -0.180 37.840 38.000 0.032 0.000 1.368 32 I HN 0.582 nan 8.210 nan 0.000 0.556 33 G N 6.847 115.645 108.800 -0.004 0.000 2.184 33 G HA2 -0.288 3.673 3.960 0.002 0.000 0.264 33 G HA3 -0.288 3.673 3.960 0.002 0.000 0.264 33 G C 1.107 176.003 174.900 -0.007 0.000 0.975 33 G CA 0.472 45.561 45.100 -0.019 0.000 0.642 33 G HN 0.610 nan 8.290 nan 0.000 0.536 34 K N -0.552 119.864 120.400 0.027 0.000 2.312 34 K HA 0.242 4.564 4.320 0.002 0.000 0.206 34 K C 0.926 177.571 176.600 0.074 0.000 1.121 34 K CA 0.649 56.972 56.287 0.060 0.000 0.923 34 K CB 0.574 33.132 32.500 0.097 0.000 1.162 34 K HN 0.357 nan 8.250 nan 0.000 0.478 35 K N 0.509 120.970 120.400 0.102 0.000 2.508 35 K HA 0.344 4.665 4.320 0.002 0.000 0.260 35 K C -1.154 175.447 176.600 0.003 0.000 0.949 35 K CA -0.714 55.629 56.287 0.093 0.000 0.834 35 K CB 1.887 34.474 32.500 0.144 0.000 1.365 35 K HN -0.155 nan 8.250 nan 0.000 0.437 36 Y N 0.267 120.589 120.300 0.037 0.000 2.379 36 Y HA 0.205 4.756 4.550 0.002 0.000 0.337 36 Y C 0.428 176.290 175.900 -0.065 0.000 1.238 36 Y CA -0.400 57.713 58.100 0.021 0.000 1.405 36 Y CB 0.835 39.318 38.460 0.039 0.000 1.310 36 Y HN 0.065 nan 8.280 nan 0.000 0.569 37 V N 4.444 124.417 119.914 0.099 0.000 2.531 37 V HA 0.249 4.371 4.120 0.002 0.000 0.301 37 V C -0.575 175.522 176.094 0.006 0.000 1.034 37 V CA -0.984 61.286 62.300 -0.050 0.000 0.865 37 V CB 1.833 33.624 31.823 -0.053 0.000 0.995 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 L N 5.861 127.029 121.223 -0.091 0.000 2.321 38 L HA 0.496 4.837 4.340 0.002 0.000 0.272 38 L C -0.480 176.339 176.870 -0.085 0.000 1.050 38 L CA -0.350 54.433 54.840 -0.095 0.000 0.893 38 L CB 0.701 42.606 42.059 -0.257 0.000 1.272 38 L HN 0.579 nan 8.230 nan 0.000 0.435 39 L N 5.467 126.658 121.223 -0.053 0.000 2.315 39 L HA 0.238 4.579 4.340 0.002 0.000 0.283 39 L C -0.855 175.978 176.870 -0.062 0.000 1.089 39 L CA -0.432 54.279 54.840 -0.216 0.000 0.833 39 L CB 0.454 42.290 42.059 -0.372 0.000 1.170 39 L HN 0.501 nan 8.230 nan 0.000 0.442 40 Y N 3.167 123.359 120.300 -0.181 0.000 2.393 40 Y HA 0.622 5.173 4.550 0.002 0.000 0.341 40 Y C -1.383 174.415 175.900 -0.170 0.000 0.988 40 Y CA -1.365 56.760 58.100 0.040 0.000 1.078 40 Y CB 0.921 39.568 38.460 0.310 0.000 1.203 40 Y HN 0.259 nan 8.280 nan 0.000 0.453 41 F N 4.383 124.406 119.950 0.123 0.000 2.458 41 F HA 0.565 5.093 4.527 0.002 0.000 0.330 41 F C -0.635 175.294 175.800 0.216 0.000 1.082 41 F CA -0.911 57.103 58.000 0.023 0.000 0.995 41 F CB 1.450 40.417 39.000 -0.054 0.000 1.170 41 F HN 0.627 nan 8.300 nan 0.000 0.478 42 Y N 1.351 121.768 120.300 0.196 0.000 2.534 42 Y HA 0.526 5.078 4.550 0.002 0.000 0.345 42 Y C -2.601 173.361 175.900 0.104 0.000 1.031 42 Y CA -2.963 55.232 58.100 0.158 0.000 1.022 42 Y CB 0.901 39.485 38.460 0.207 0.000 1.292 42 Y HN 0.225 nan 8.280 nan 0.000 0.459 43 P HA -0.087 nan 4.420 nan 0.000 0.211 43 P C -0.352 176.873 177.300 -0.125 0.000 1.179 43 P CA 1.481 64.565 63.100 -0.027 0.000 0.910 43 P CB 1.052 32.756 31.700 0.007 0.000 0.785 44 L N -1.626 119.563 121.223 -0.057 0.000 2.434 44 L HA 0.374 4.715 4.340 0.002 0.000 0.260 44 L C -0.566 176.204 176.870 -0.166 0.000 0.983 44 L CA -1.146 53.608 54.840 -0.143 0.000 0.820 44 L CB 2.140 44.102 42.059 -0.163 0.000 1.361 44 L HN -0.253 nan 8.230 nan 0.000 0.410 45 D N 0.658 120.837 120.400 -0.368 0.000 2.357 45 D HA 0.325 4.967 4.640 0.002 0.000 0.242 45 D C 0.163 175.852 176.300 -1.018 0.000 1.153 45 D CA 0.418 53.718 54.000 -1.166 0.000 0.918 45 D CB 0.391 40.674 40.800 -0.861 0.000 1.181 45 D HN 0.411 nan 8.370 nan 0.000 0.435 46 F N -2.035 116.914 119.950 -1.668 0.000 2.988 46 F HA -0.311 4.217 4.527 0.001 0.000 0.287 46 F C 1.397 176.952 175.800 -0.407 0.000 0.781 46 F CA 0.740 58.329 58.000 -0.685 0.000 1.221 46 F CB -1.992 36.733 39.000 -0.458 0.000 1.392 46 F HN 0.396 nan 8.300 nan 0.000 0.425 47 T N -3.106 111.222 114.554 -0.376 0.000 3.160 47 T HA 0.618 4.969 4.350 0.002 0.000 0.251 47 T C 0.995 175.452 174.700 -0.405 0.000 1.088 47 T CA 0.551 62.170 62.100 -0.803 0.000 1.119 47 T CB 0.288 68.685 68.868 -0.785 0.000 2.590 47 T HN 0.045 nan 8.240 nan 0.000 0.482 48 F N -0.809 119.235 119.950 0.156 0.000 2.199 48 F HA 0.358 4.887 4.527 0.003 0.000 0.244 48 F C 2.508 178.380 175.800 0.120 0.000 1.027 48 F CA -0.654 57.425 58.000 0.131 0.000 1.207 48 F CB -0.195 38.856 39.000 0.086 0.000 1.500 48 F HN 0.113 nan 8.300 nan 0.000 0.622 49 V N -0.002 120.078 119.914 0.276 0.000 2.871 49 V HA -0.180 3.941 4.120 0.002 0.000 0.256 49 V C 2.079 178.246 176.094 0.123 0.000 1.082 49 V CA 0.946 63.343 62.300 0.161 0.000 1.105 49 V CB -0.832 31.063 31.823 0.120 0.000 0.713 49 V HN 0.616 nan 8.190 nan 0.000 0.473 50 C N 0.402 119.800 119.300 0.163 0.000 2.376 50 C HA -0.150 4.312 4.460 0.002 0.000 0.275 50 C C 0.686 175.709 174.990 0.055 0.000 1.200 50 C CA 1.628 60.737 59.018 0.152 0.000 1.756 50 C CB -2.141 25.794 27.740 0.325 0.000 2.050 50 C HN 0.462 nan 8.230 nan 0.000 0.460 51 P HA -0.132 nan 4.420 nan 0.000 0.214 51 P C 1.953 179.184 177.300 -0.114 0.000 1.163 51 P CA 2.924 65.948 63.100 -0.127 0.000 0.889 51 P CB -0.355 31.328 31.700 -0.028 0.000 0.790 52 S N -0.290 115.392 115.700 -0.029 0.000 2.374 52 S HA -0.256 4.215 4.470 0.002 0.000 0.227 52 S C 1.907 176.475 174.600 -0.054 0.000 1.037 52 S CA 1.492 59.674 58.200 -0.031 0.000 1.024 52 S CB -1.397 61.808 63.200 0.007 0.000 0.861 52 S HN 0.222 nan 8.310 nan 0.000 0.456 53 E N 1.119 121.283 120.200 -0.059 0.000 2.031 53 E HA -0.059 4.292 4.350 0.002 0.000 0.193 53 E C 2.149 178.650 176.600 -0.164 0.000 0.994 53 E CA 1.578 57.919 56.400 -0.100 0.000 0.800 53 E CB -0.380 29.262 29.700 -0.097 0.000 0.752 53 E HN 0.597 nan 8.360 nan 0.000 0.447 54 I N 0.824 121.291 120.570 -0.171 0.000 2.252 54 I HA -0.256 3.915 4.170 0.002 0.000 0.245 54 I C 2.309 178.384 176.117 -0.070 0.000 1.102 54 I CA 0.977 62.202 61.300 -0.125 0.000 1.385 54 I CB -0.171 37.710 38.000 -0.198 0.000 1.064 54 I HN 0.086 nan 8.210 nan 0.000 0.414 55 I N 0.710 121.208 120.570 -0.121 0.000 2.252 55 I HA -0.247 3.924 4.170 0.002 0.000 0.245 55 I C 2.768 178.854 176.117 -0.052 0.000 1.102 55 I CA 1.298 62.543 61.300 -0.091 0.000 1.385 55 I CB -0.480 37.453 38.000 -0.112 0.000 1.064 55 I HN 0.152 nan 8.210 nan 0.000 0.414 56 A N 0.753 123.538 122.820 -0.058 0.000 1.933 56 A HA -0.142 4.180 4.320 0.002 0.000 0.218 56 A C 2.299 179.865 177.584 -0.031 0.000 1.175 56 A CA 1.397 53.410 52.037 -0.041 0.000 0.628 56 A CB -0.806 18.173 19.000 -0.036 0.000 0.814 56 A HN 0.378 nan 8.150 nan 0.000 0.444 57 L N -0.973 120.209 121.223 -0.069 0.000 2.093 57 L HA -0.164 4.177 4.340 0.002 0.000 0.208 57 L C 2.244 179.092 176.870 -0.036 0.000 1.085 57 L CA 1.692 56.478 54.840 -0.090 0.000 0.755 57 L CB -0.347 41.485 42.059 -0.379 0.000 0.904 57 L HN 0.392 nan 8.230 nan 0.000 0.435 58 D N -0.331 120.085 120.400 0.027 0.000 2.234 58 D HA -0.179 4.462 4.640 0.002 0.000 0.205 58 D C 2.099 178.427 176.300 0.047 0.000 0.962 58 D CA 0.622 54.689 54.000 0.112 0.000 0.855 58 D CB 0.248 41.147 40.800 0.164 0.000 0.951 58 D HN -0.050 nan 8.370 nan 0.000 0.500 59 K N 0.342 120.750 120.400 0.013 0.000 2.057 59 K HA 0.022 4.343 4.320 0.002 0.000 0.207 59 K C 1.139 177.731 176.600 -0.013 0.000 1.049 59 K CA 1.458 57.742 56.287 -0.006 0.000 0.931 59 K CB -0.224 32.264 32.500 -0.021 0.000 0.714 59 K HN 0.042 nan 8.250 nan 0.000 0.440 60 A N 0.655 123.469 122.820 -0.011 0.000 2.684 60 A HA 0.213 4.534 4.320 0.002 0.000 0.288 60 A C 1.310 178.881 177.584 -0.022 0.000 1.337 60 A CA -0.322 51.676 52.037 -0.065 0.000 0.946 60 A CB -0.553 18.361 19.000 -0.143 0.000 1.093 60 A HN 0.378 nan 8.150 nan 0.000 0.543 61 L N -0.940 120.302 121.223 0.032 0.000 2.093 61 L HA -0.130 4.211 4.340 0.002 0.000 0.208 61 L C 1.545 178.323 176.870 -0.153 0.000 1.085 61 L CA 1.438 56.279 54.840 0.002 0.000 0.755 61 L CB -0.169 41.841 42.059 -0.081 0.000 0.904 61 L HN 0.432 nan 8.230 nan 0.000 0.435 62 D N 0.144 120.500 120.400 -0.074 0.000 2.182 62 D HA -0.176 4.465 4.640 0.002 0.000 0.201 62 D C 2.100 178.374 176.300 -0.043 0.000 0.986 62 D CA 1.356 55.354 54.000 -0.003 0.000 0.847 62 D CB 0.159 40.970 40.800 0.018 0.000 0.942 62 D HN 0.420 nan 8.370 nan 0.000 0.467 63 A N 0.010 122.737 122.820 -0.156 0.000 1.969 63 A HA -0.105 4.217 4.320 0.002 0.000 0.218 63 A C 1.985 179.376 177.584 -0.322 0.000 1.169 63 A CA 0.778 52.652 52.037 -0.272 0.000 0.635 63 A CB -0.778 17.971 19.000 -0.419 0.000 0.810 63 A HN 0.152 nan 8.150 nan 0.000 0.445 64 F N -0.947 118.918 119.950 -0.143 0.000 2.187 64 F HA -0.047 4.481 4.527 0.002 0.000 0.295 64 F C 2.351 178.128 175.800 -0.038 0.000 1.091 64 F CA 1.531 59.448 58.000 -0.139 0.000 1.308 64 F CB -0.509 38.365 39.000 -0.210 0.000 1.030 64 F HN 0.320 nan 8.300 nan 0.000 0.487 65 H N -0.696 118.462 119.070 0.145 0.000 2.387 65 H HA -0.193 4.364 4.556 0.002 0.000 0.299 65 H C 2.159 177.519 175.328 0.054 0.000 1.099 65 H CA 1.320 57.422 56.048 0.090 0.000 1.315 65 H CB -0.051 29.753 29.762 0.070 0.000 1.380 65 H HN 0.313 nan 8.280 nan 0.000 0.513 66 E N 1.453 121.738 120.200 0.142 0.000 2.106 66 E HA -0.147 4.204 4.350 0.002 0.000 0.192 66 E C 1.391 178.017 176.600 0.043 0.000 0.984 66 E CA 0.739 57.179 56.400 0.066 0.000 0.806 66 E CB 0.200 29.908 29.700 0.014 0.000 0.750 66 E HN 0.530 nan 8.360 nan 0.000 0.458 67 R N 0.443 120.956 120.500 0.022 0.000 2.480 67 R HA 0.139 4.480 4.340 0.002 0.000 0.277 67 R C 0.096 176.415 176.300 0.031 0.000 1.008 67 R CA 0.189 56.281 56.100 -0.014 0.000 1.090 67 R CB -0.756 29.487 30.300 -0.094 0.000 1.234 67 R HN 0.115 nan 8.270 nan 0.000 0.549 68 N N 0.689 119.464 118.700 0.125 0.000 2.714 68 N HA -0.179 4.562 4.740 0.002 0.000 0.253 68 N C -1.231 174.435 175.510 0.260 0.000 1.024 68 N CA 0.643 53.814 53.050 0.201 0.000 0.726 68 N CB -0.274 38.355 38.487 0.235 0.000 0.908 68 N HN 0.271 nan 8.380 nan 0.000 0.542 69 V N 1.063 121.098 119.914 0.203 0.000 2.531 69 V HA 0.428 4.549 4.120 0.002 0.000 0.301 69 V C -0.253 175.879 176.094 0.062 0.000 1.034 69 V CA -0.712 61.685 62.300 0.162 0.000 0.865 69 V CB 1.857 33.769 31.823 0.149 0.000 0.995 69 V HN 0.325 nan 8.190 nan 0.000 0.424 70 E N 5.242 125.404 120.200 -0.064 0.000 2.290 70 E HA 0.294 4.645 4.350 0.002 0.000 0.277 70 E C -0.748 175.706 176.600 -0.245 0.000 1.035 70 E CA 0.092 56.387 56.400 -0.175 0.000 0.873 70 E CB 1.037 30.446 29.700 -0.486 0.000 1.029 70 E HN 0.785 nan 8.360 nan 0.000 0.419 71 L N 6.643 127.716 121.223 -0.251 0.000 2.260 71 L HA 0.337 4.679 4.340 0.002 0.000 0.289 71 L C -1.036 175.746 176.870 -0.147 0.000 1.057 71 L CA -0.533 54.085 54.840 -0.370 0.000 0.811 71 L CB 0.276 41.951 42.059 -0.640 0.000 1.184 71 L HN 0.580 nan 8.230 nan 0.000 0.429 72 L N 5.091 126.221 121.223 -0.155 0.000 2.372 72 L HA 0.481 4.822 4.340 0.002 0.000 0.273 72 L C 0.460 177.056 176.870 -0.456 0.000 0.989 72 L CA -0.522 54.211 54.840 -0.179 0.000 0.841 72 L CB 1.723 43.671 42.059 -0.186 0.000 1.225 72 L HN 0.566 nan 8.230 nan 0.000 0.414 73 G N 1.244 109.718 108.800 -0.544 0.000 2.420 73 G HA2 0.456 4.417 3.960 0.002 0.000 0.284 73 G HA3 0.456 4.417 3.960 0.002 0.000 0.284 73 G C -1.074 173.429 174.900 -0.663 0.000 1.177 73 G CA -0.237 44.165 45.100 -1.162 0.000 0.841 73 G HN 0.630 nan 8.290 nan 0.000 0.527 74 C N 1.964 120.867 119.300 -0.661 0.000 2.642 74 C HA 0.832 5.293 4.460 0.002 0.000 0.344 74 C C 0.046 174.742 174.990 -0.490 0.000 1.110 74 C CA -0.268 58.410 59.018 -0.566 0.000 1.298 74 C CB 0.283 27.482 27.740 -0.901 0.000 1.827 74 C HN 1.140 nan 8.230 nan 0.000 0.467 75 S N 3.535 119.000 115.700 -0.391 0.000 2.661 75 S HA 0.597 5.068 4.470 0.002 0.000 0.285 75 S C 0.292 174.780 174.600 -0.187 0.000 1.138 75 S CA -0.519 57.404 58.200 -0.461 0.000 0.855 75 S CB 1.329 63.947 63.200 -0.969 0.000 1.136 75 S HN 0.737 nan 8.310 nan 0.000 0.484 76 V N 1.281 121.091 119.914 -0.173 0.000 2.759 76 V HA -0.028 4.093 4.120 0.002 0.000 0.256 76 V C 0.595 176.607 176.094 -0.137 0.000 1.080 76 V CA 1.371 63.604 62.300 -0.110 0.000 1.101 76 V CB -0.948 30.825 31.823 -0.083 0.000 0.698 76 V HN 0.763 nan 8.190 nan 0.000 0.477 77 D N 0.883 121.157 120.400 -0.209 0.000 2.400 77 D HA 0.106 4.747 4.640 0.002 0.000 0.238 77 D C 0.632 176.727 176.300 -0.342 0.000 1.157 77 D CA 0.432 54.261 54.000 -0.284 0.000 0.889 77 D CB 0.948 41.517 40.800 -0.385 0.000 1.199 77 D HN 0.435 nan 8.370 nan 0.000 0.436 78 S N 0.573 116.128 115.700 -0.243 0.000 2.589 78 S HA 0.037 4.508 4.470 0.002 0.000 0.265 78 S C 0.976 175.407 174.600 -0.282 0.000 1.342 78 S CA -0.496 57.601 58.200 -0.173 0.000 1.005 78 S CB 1.036 64.237 63.200 0.001 0.000 0.909 78 S HN 0.385 nan 8.310 nan 0.000 0.555 79 K N 0.301 120.550 120.400 -0.251 0.000 2.362 79 K HA -0.003 4.318 4.320 0.002 0.000 0.200 79 K C 1.190 177.705 176.600 -0.142 0.000 1.046 79 K CA 1.306 57.471 56.287 -0.204 0.000 0.952 79 K CB -0.766 31.494 32.500 -0.400 0.000 0.753 79 K HN 0.704 nan 8.250 nan 0.000 0.466 80 Y N 1.628 121.898 120.300 -0.049 0.000 2.263 80 Y HA -0.098 4.453 4.550 0.002 0.000 0.292 80 Y C 2.330 178.311 175.900 0.135 0.000 1.130 80 Y CA 1.367 59.526 58.100 0.099 0.000 1.179 80 Y CB -0.578 37.898 38.460 0.027 0.000 0.998 80 Y HN 0.029 nan 8.280 nan 0.000 0.532 81 T N -1.165 113.499 114.554 0.184 0.000 2.821 81 T HA -0.168 4.183 4.350 0.002 0.000 0.267 81 T C 1.454 176.292 174.700 0.230 0.000 1.046 81 T CA 1.608 63.810 62.100 0.170 0.000 1.139 81 T CB -0.317 68.555 68.868 0.007 0.000 0.871 81 T HN 0.385 nan 8.240 nan 0.000 0.454 82 H N 0.627 119.816 119.070 0.198 0.000 2.321 82 H HA 0.025 4.582 4.556 0.002 0.000 0.300 82 H C 2.257 177.718 175.328 0.221 0.000 1.087 82 H CA 0.998 57.174 56.048 0.213 0.000 1.319 82 H CB -0.788 29.055 29.762 0.135 0.000 1.379 82 H HN 0.182 nan 8.280 nan 0.000 0.501 83 L N 0.789 122.227 121.223 0.359 0.000 2.046 83 L HA -0.071 4.270 4.340 0.002 0.000 0.208 83 L C 2.509 179.536 176.870 0.262 0.000 1.077 83 L CA 1.809 56.810 54.840 0.269 0.000 0.747 83 L CB -0.882 41.354 42.059 0.295 0.000 0.896 83 L HN 0.200 nan 8.230 nan 0.000 0.432 84 A N -1.486 121.535 122.820 0.334 0.000 1.940 84 A HA -0.273 4.048 4.320 0.002 0.000 0.219 84 A C 2.126 179.989 177.584 0.464 0.000 1.176 84 A CA 1.741 54.011 52.037 0.387 0.000 0.631 84 A CB -1.375 17.890 19.000 0.441 0.000 0.814 84 A HN 0.710 nan 8.150 nan 0.000 0.446 85 W N 0.848 122.197 121.300 0.083 0.000 2.402 85 W HA -0.015 4.645 4.660 0.001 0.000 0.286 85 W C 1.959 178.404 176.519 -0.123 0.000 1.221 85 W CA 1.315 58.474 57.345 -0.309 0.000 1.257 85 W CB -0.169 28.955 29.460 -0.559 0.000 1.120 85 W HN 0.296 nan 8.180 nan 0.000 0.551 86 K N -0.260 120.192 120.400 0.086 0.000 2.211 86 K HA -0.105 4.216 4.320 0.002 0.000 0.203 86 K C 1.742 178.340 176.600 -0.002 0.000 1.050 86 K CA 1.036 57.300 56.287 -0.038 0.000 0.945 86 K CB -0.111 32.382 32.500 -0.012 0.000 0.732 86 K HN 0.072 nan 8.250 nan 0.000 0.451 87 K N 0.375 120.824 120.400 0.082 0.000 2.393 87 K HA 0.047 4.368 4.320 0.002 0.000 0.193 87 K C 0.055 176.717 176.600 0.104 0.000 1.026 87 K CA 0.351 56.689 56.287 0.085 0.000 1.064 87 K CB 0.637 33.202 32.500 0.109 0.000 0.833 87 K HN -0.005 nan 8.250 nan 0.000 0.521 88 T N 4.386 119.023 114.554 0.138 0.000 2.780 88 T HA 0.172 4.523 4.350 0.002 0.000 0.294 88 T C -2.365 172.372 174.700 0.062 0.000 0.949 88 T CA -1.516 60.684 62.100 0.167 0.000 1.074 88 T CB 1.362 70.441 68.868 0.351 0.000 0.910 88 T HN 0.041 nan 8.240 nan 0.000 0.501 89 P HA 0.173 nan 4.420 nan 0.000 0.272 89 P C 0.920 178.227 177.300 0.011 0.000 1.230 89 P CA -0.449 62.663 63.100 0.020 0.000 0.788 89 P CB 0.869 32.589 31.700 0.033 0.000 0.949 90 L N 1.360 122.571 121.223 -0.020 0.000 2.079 90 L HA -0.212 4.130 4.340 0.002 0.000 0.210 90 L C 2.546 179.429 176.870 0.022 0.000 1.081 90 L CA 2.183 57.010 54.840 -0.022 0.000 0.752 90 L CB -1.393 40.644 42.059 -0.036 0.000 0.896 90 L HN 0.368 nan 8.230 nan 0.000 0.433 91 A N -0.231 122.607 122.820 0.029 0.000 2.178 91 A HA -0.133 4.189 4.320 0.002 0.000 0.218 91 A C 1.955 179.581 177.584 0.069 0.000 1.157 91 A CA 1.308 53.370 52.037 0.043 0.000 0.689 91 A CB -0.277 18.744 19.000 0.034 0.000 0.787 91 A HN 0.429 nan 8.150 nan 0.000 0.465 92 K N -1.939 118.517 120.400 0.092 0.000 2.438 92 K HA 0.329 4.650 4.320 0.002 0.000 0.205 92 K C 0.800 177.521 176.600 0.202 0.000 1.033 92 K CA 0.366 56.734 56.287 0.135 0.000 1.089 92 K CB 0.544 33.127 32.500 0.138 0.000 0.857 92 K HN 0.518 nan 8.250 nan 0.000 0.522 93 G N 1.082 109.992 108.800 0.182 0.000 2.175 93 G HA2 -0.231 3.731 3.960 0.002 0.000 0.244 93 G HA3 -0.231 3.731 3.960 0.002 0.000 0.244 93 G C 0.405 175.475 174.900 0.283 0.000 0.982 93 G CA -0.235 45.020 45.100 0.258 0.000 0.641 93 G HN 0.464 nan 8.290 nan 0.000 0.527 94 G N -0.228 108.648 108.800 0.127 0.000 2.562 94 G HA2 0.614 4.575 3.960 0.002 0.000 0.275 94 G HA3 0.614 4.575 3.960 0.002 0.000 0.275 94 G C 1.241 175.852 174.900 -0.482 0.000 1.196 94 G CA -0.233 44.774 45.100 -0.155 0.000 0.908 94 G HN 1.040 nan 8.290 nan 0.000 0.524 95 I N -1.445 118.575 120.570 -0.917 0.000 3.603 95 I HA 0.401 4.572 4.170 0.002 0.000 0.297 95 I C 1.255 177.129 176.117 -0.406 0.000 1.269 95 I CA 0.293 61.138 61.300 -0.760 0.000 1.361 95 I CB -0.670 36.675 38.000 -1.091 0.000 1.063 95 I HN 0.886 nan 8.210 nan 0.000 0.448 96 G N 2.497 111.118 108.800 -0.298 0.000 2.645 96 G HA2 -0.362 3.599 3.960 0.002 0.000 0.246 96 G HA3 -0.362 3.599 3.960 0.002 0.000 0.246 96 G C -0.363 174.444 174.900 -0.154 0.000 1.322 96 G CA 0.239 45.240 45.100 -0.166 0.000 0.898 96 G HN 0.492 nan 8.290 nan 0.000 0.573 97 N N 1.010 119.650 118.700 -0.101 0.000 3.124 97 N HA 0.404 5.146 4.740 0.002 0.000 0.284 97 N C 0.954 176.409 175.510 -0.091 0.000 1.209 97 N CA 0.272 53.273 53.050 -0.081 0.000 1.149 97 N CB -0.692 37.767 38.487 -0.046 0.000 1.434 97 N HN 0.744 nan 8.380 nan 0.000 0.529 98 I N -1.690 118.795 120.570 -0.142 0.000 2.882 98 I HA 0.152 4.324 4.170 0.002 0.000 0.286 98 I C 0.764 176.806 176.117 -0.125 0.000 1.139 98 I CA -0.128 61.079 61.300 -0.154 0.000 1.379 98 I CB 1.069 38.902 38.000 -0.277 0.000 1.410 98 I HN 0.096 nan 8.210 nan 0.000 0.594 99 K N 1.362 121.726 120.400 -0.060 0.000 2.348 99 K HA 0.115 4.437 4.320 0.002 0.000 0.194 99 K C 0.377 177.013 176.600 0.059 0.000 1.052 99 K CA -0.027 56.271 56.287 0.018 0.000 1.004 99 K CB -0.059 32.487 32.500 0.077 0.000 0.873 99 K HN 0.738 nan 8.250 nan 0.000 0.523 100 H N 0.205 119.289 119.070 0.023 0.000 2.505 100 H HA 0.218 4.775 4.556 0.002 0.000 0.355 100 H C -0.549 174.793 175.328 0.024 0.000 1.179 100 H CA -0.167 55.898 56.048 0.029 0.000 1.343 100 H CB 0.432 30.180 29.762 -0.024 0.000 1.501 100 H HN -0.266 nan 8.280 nan 0.000 0.569 101 T N 2.577 117.199 114.554 0.112 0.000 2.907 101 T HA 0.301 4.652 4.350 0.002 0.000 0.298 101 T C 0.576 175.206 174.700 -0.117 0.000 1.017 101 T CA -0.474 61.629 62.100 0.004 0.000 1.118 101 T CB 0.286 69.215 68.868 0.102 0.000 0.948 101 T HN 0.336 nan 8.240 nan 0.000 0.531 102 L N 3.494 124.571 121.223 -0.244 0.000 2.305 102 L HA 0.485 4.826 4.340 0.002 0.000 0.284 102 L C -0.268 176.398 176.870 -0.341 0.000 1.013 102 L CA -0.815 53.810 54.840 -0.357 0.000 0.819 102 L CB 1.127 42.859 42.059 -0.545 0.000 1.227 102 L HN 0.395 nan 8.230 nan 0.000 0.417 103 L N 2.065 123.107 121.223 -0.302 0.000 2.334 103 L HA 0.365 4.706 4.340 0.002 0.000 0.277 103 L C 0.538 177.375 176.870 -0.055 0.000 1.075 103 L CA -0.179 54.542 54.840 -0.198 0.000 0.804 103 L CB 1.655 43.559 42.059 -0.259 0.000 1.174 103 L HN 0.549 nan 8.230 nan 0.000 0.438 104 S N 0.814 116.522 115.700 0.014 0.000 2.420 104 S HA 0.123 4.594 4.470 0.002 0.000 0.313 104 S C -0.194 174.386 174.600 -0.033 0.000 1.079 104 S CA -0.697 57.532 58.200 0.049 0.000 1.104 104 S CB 0.420 63.612 63.200 -0.014 0.000 0.969 104 S HN 0.588 nan 8.310 nan 0.000 0.471 105 D N 4.956 125.330 120.400 -0.044 0.000 3.057 105 D HA 0.145 4.787 4.640 0.002 0.000 0.246 105 D C 1.029 177.311 176.300 -0.030 0.000 1.238 105 D CA -0.341 53.639 54.000 -0.033 0.000 0.949 105 D CB -0.282 40.510 40.800 -0.013 0.000 1.086 105 D HN 0.574 nan 8.370 nan 0.000 0.487 106 I N 0.620 121.168 120.570 -0.036 0.000 2.361 106 I HA -0.183 3.988 4.170 0.002 0.000 0.251 106 I C 2.136 178.240 176.117 -0.021 0.000 1.133 106 I CA 1.575 62.851 61.300 -0.039 0.000 1.413 106 I CB -0.104 37.871 38.000 -0.043 0.000 1.073 106 I HN 0.308 nan 8.210 nan 0.000 0.424 107 T N -3.333 111.218 114.554 -0.005 0.000 3.081 107 T HA 0.054 4.405 4.350 0.002 0.000 0.255 107 T C 1.194 175.900 174.700 0.009 0.000 1.113 107 T CA 0.460 62.563 62.100 0.005 0.000 1.082 107 T CB -0.208 68.671 68.868 0.018 0.000 0.939 107 T HN 0.452 nan 8.240 nan 0.000 0.506 108 K N -0.181 120.226 120.400 0.010 0.000 3.500 108 K HA -0.201 4.120 4.320 0.002 0.000 0.313 108 K C 1.460 178.083 176.600 0.038 0.000 1.338 108 K CA 0.748 57.045 56.287 0.017 0.000 0.963 108 K CB -2.207 30.295 32.500 0.004 0.000 1.267 108 K HN 0.405 nan 8.250 nan 0.000 0.448 109 S N 0.763 116.494 115.700 0.051 0.000 2.370 109 S HA -0.099 4.372 4.470 0.002 0.000 0.226 109 S C 1.798 176.464 174.600 0.111 0.000 1.033 109 S CA 1.627 59.871 58.200 0.073 0.000 1.011 109 S CB -0.124 63.126 63.200 0.083 0.000 0.852 109 S HN 0.309 nan 8.310 nan 0.000 0.457 110 I N 1.175 121.826 120.570 0.134 0.000 2.315 110 I HA -0.115 4.057 4.170 0.002 0.000 0.248 110 I C 2.340 178.607 176.117 0.250 0.000 1.117 110 I CA 0.826 62.262 61.300 0.226 0.000 1.404 110 I CB -0.431 37.644 38.000 0.125 0.000 1.071 110 I HN 0.181 nan 8.210 nan 0.000 0.419 111 S N 0.646 116.421 115.700 0.125 0.000 2.383 111 S HA -0.141 4.330 4.470 0.002 0.000 0.227 111 S C 1.973 176.551 174.600 -0.037 0.000 1.026 111 S CA 1.184 59.344 58.200 -0.066 0.000 0.981 111 S CB -0.139 63.029 63.200 -0.054 0.000 0.818 111 S HN 0.361 nan 8.310 nan 0.000 0.472 112 K N 0.993 121.407 120.400 0.023 0.000 2.026 112 K HA -0.087 4.235 4.320 0.002 0.000 0.208 112 K C 1.639 178.260 176.600 0.035 0.000 1.048 112 K CA 1.495 57.796 56.287 0.023 0.000 0.929 112 K CB -0.165 32.351 32.500 0.026 0.000 0.713 112 K HN 0.193 nan 8.250 nan 0.000 0.439 113 D N -0.262 120.171 120.400 0.055 0.000 2.144 113 D HA -0.133 4.508 4.640 0.002 0.000 0.200 113 D C 1.316 177.536 176.300 -0.134 0.000 0.978 113 D CA 1.251 55.240 54.000 -0.018 0.000 0.833 113 D CB -0.076 40.717 40.800 -0.011 0.000 0.961 113 D HN 0.244 nan 8.370 nan 0.000 0.470 114 Y N 0.124 120.384 120.300 -0.067 0.000 2.490 114 Y HA 0.073 4.624 4.550 0.002 0.000 0.281 114 Y C 0.255 176.196 175.900 0.069 0.000 1.174 114 Y CA -0.150 57.906 58.100 -0.075 0.000 1.295 114 Y CB -0.264 38.108 38.460 -0.147 0.000 1.062 114 Y HN -0.167 nan 8.280 nan 0.000 0.522 115 N N -0.588 118.183 118.700 0.118 0.000 2.725 115 N HA -0.167 4.575 4.740 0.002 0.000 0.251 115 N C 0.031 175.544 175.510 0.004 0.000 1.031 115 N CA 0.977 54.069 53.050 0.071 0.000 0.720 115 N CB -0.999 37.556 38.487 0.113 0.000 0.930 115 N HN 0.266 nan 8.380 nan 0.000 0.543 116 V N -3.584 116.265 119.914 -0.109 0.000 3.346 116 V HA 0.335 4.456 4.120 0.002 0.000 0.309 116 V C 0.749 176.783 176.094 -0.099 0.000 1.457 116 V CA -0.325 61.874 62.300 -0.168 0.000 1.069 116 V CB 0.353 31.917 31.823 -0.432 0.000 0.944 116 V HN 0.273 nan 8.190 nan 0.000 0.449 117 L N 2.093 123.283 121.223 -0.055 0.000 2.361 117 L HA 0.429 4.770 4.340 0.002 0.000 0.278 117 L C -0.580 176.334 176.870 0.074 0.000 1.113 117 L CA -0.215 54.625 54.840 0.000 0.000 0.849 117 L CB 1.187 43.237 42.059 -0.016 0.000 1.155 117 L HN 0.420 nan 8.230 nan 0.000 0.452 118 F N 4.469 124.391 119.950 -0.047 0.000 2.420 118 F HA 0.225 4.753 4.527 0.002 0.000 0.342 118 F C 0.662 176.447 175.800 -0.025 0.000 1.113 118 F CA -0.382 57.599 58.000 -0.031 0.000 1.059 118 F CB 0.671 39.656 39.000 -0.025 0.000 1.128 118 F HN 0.593 nan 8.300 nan 0.000 0.475 119 D N 3.928 124.004 120.400 -0.539 0.000 2.811 119 D HA -0.261 4.380 4.640 0.002 0.000 0.231 119 D C -0.076 176.141 176.300 -0.139 0.000 1.157 119 D CA 1.701 55.481 54.000 -0.367 0.000 0.716 119 D CB -1.000 39.620 40.800 -0.301 0.000 1.077 119 D HN 0.755 nan 8.370 nan 0.000 0.428 120 D N -2.404 117.935 120.400 -0.101 0.000 2.811 120 D HA -0.214 4.427 4.640 0.002 0.000 0.231 120 D C 0.752 177.037 176.300 -0.025 0.000 1.157 120 D CA 1.452 55.421 54.000 -0.052 0.000 0.716 120 D CB -1.147 39.621 40.800 -0.054 0.000 1.077 120 D HN 0.443 nan 8.370 nan 0.000 0.428 121 S N -1.887 113.812 115.700 -0.002 0.000 3.526 121 S HA 0.267 4.738 4.470 0.002 0.000 0.222 121 S C 0.597 175.207 174.600 0.017 0.000 1.001 121 S CA 0.431 58.639 58.200 0.012 0.000 0.831 121 S CB 1.412 64.632 63.200 0.033 0.000 0.941 121 S HN 0.247 nan 8.310 nan 0.000 0.585 122 V N 1.435 121.381 119.914 0.052 0.000 2.962 122 V HA 0.855 4.976 4.120 0.002 0.000 0.313 122 V C -0.326 175.795 176.094 0.045 0.000 1.099 122 V CA -1.058 61.258 62.300 0.027 0.000 0.971 122 V CB 1.696 33.527 31.823 0.013 0.000 1.028 122 V HN 0.452 nan 8.190 nan 0.000 0.430 123 S N 3.282 118.986 115.700 0.007 0.000 2.576 123 S HA 0.617 5.088 4.470 0.002 0.000 0.276 123 S C -0.051 174.553 174.600 0.007 0.000 1.339 123 S CA -0.592 57.601 58.200 -0.011 0.000 1.039 123 S CB 0.487 63.703 63.200 0.026 0.000 0.902 123 S HN 0.763 nan 8.310 nan 0.000 0.516 124 L N 1.769 122.980 121.223 -0.020 0.000 2.476 124 L HA 0.335 4.676 4.340 0.002 0.000 0.255 124 L C 1.116 178.000 176.870 0.024 0.000 1.218 124 L CA -0.651 54.173 54.840 -0.027 0.000 0.819 124 L CB 0.274 42.306 42.059 -0.045 0.000 1.119 124 L HN 0.651 nan 8.230 nan 0.000 0.485 125 R N 1.448 121.955 120.500 0.012 0.000 2.345 125 R HA 0.459 4.801 4.340 0.002 0.000 0.331 125 R C -0.597 175.686 176.300 -0.028 0.000 1.067 125 R CA -0.148 55.968 56.100 0.026 0.000 0.962 125 R CB 0.217 30.503 30.300 -0.024 0.000 0.987 125 R HN 0.621 nan 8.270 nan 0.000 0.451 126 A N 4.010 126.863 122.820 0.056 0.000 2.475 126 A HA 0.643 4.964 4.320 0.002 0.000 0.301 126 A C -1.114 176.580 177.584 0.184 0.000 1.059 126 A CA -0.655 51.431 52.037 0.081 0.000 0.710 126 A CB 1.139 20.218 19.000 0.132 0.000 1.288 126 A HN 0.609 nan 8.150 nan 0.000 0.408 127 F N 1.195 121.275 119.950 0.216 0.000 2.469 127 F HA 0.596 5.125 4.527 0.002 0.000 0.332 127 F C -0.201 175.725 175.800 0.210 0.000 1.103 127 F CA -0.918 57.217 58.000 0.225 0.000 0.979 127 F CB 2.395 41.542 39.000 0.245 0.000 1.137 127 F HN 0.299 nan 8.300 nan 0.000 0.463 128 V N 4.928 125.103 119.914 0.436 0.000 2.524 128 V HA 0.273 4.394 4.120 0.002 0.000 0.297 128 V C -0.977 175.289 176.094 0.287 0.000 1.035 128 V CA -0.646 61.866 62.300 0.352 0.000 0.867 128 V CB 1.867 33.902 31.823 0.353 0.000 1.004 128 V HN 0.442 nan 8.190 nan 0.000 0.426 129 L N 6.921 128.330 121.223 0.310 0.000 2.272 129 L HA 0.657 4.998 4.340 0.002 0.000 0.289 129 L C -0.508 176.518 176.870 0.260 0.000 1.032 129 L CA 0.217 55.208 54.840 0.251 0.000 0.810 129 L CB 1.025 43.231 42.059 0.246 0.000 1.205 129 L HN 0.530 nan 8.230 nan 0.000 0.422 130 I N 4.195 124.905 120.570 0.234 0.000 2.378 130 I HA 0.304 4.475 4.170 0.002 0.000 0.291 130 I C 0.067 176.310 176.117 0.211 0.000 0.992 130 I CA -0.908 60.528 61.300 0.227 0.000 1.154 130 I CB 1.383 39.517 38.000 0.224 0.000 1.315 130 I HN 0.491 nan 8.210 nan 0.000 0.448 131 D N 4.367 124.869 120.400 0.171 0.000 2.335 131 D HA 0.052 4.693 4.640 0.002 0.000 0.236 131 D C 1.100 177.315 176.300 -0.141 0.000 1.297 131 D CA 0.391 54.423 54.000 0.054 0.000 0.906 131 D CB 0.701 41.536 40.800 0.058 0.000 1.164 131 D HN 0.480 nan 8.370 nan 0.000 0.469 132 M N 0.363 119.713 119.600 -0.417 0.000 2.394 132 M HA -0.092 4.389 4.480 0.002 0.000 0.264 132 M C 0.882 177.112 176.300 -0.117 0.000 1.073 132 M CA 1.001 56.107 55.300 -0.324 0.000 1.111 132 M CB -0.278 32.056 32.600 -0.444 0.000 1.401 132 M HN 0.288 nan 8.290 nan 0.000 0.448 133 N N -0.135 118.522 118.700 -0.071 0.000 2.322 133 N HA 0.121 4.862 4.740 0.002 0.000 0.194 133 N C 0.677 176.203 175.510 0.027 0.000 1.126 133 N CA 0.247 53.290 53.050 -0.012 0.000 0.845 133 N CB 0.413 38.901 38.487 0.001 0.000 0.976 133 N HN 0.448 nan 8.380 nan 0.000 0.475 134 G N 1.228 110.054 108.800 0.044 0.000 2.198 134 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 134 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 134 G C -0.172 174.793 174.900 0.108 0.000 1.042 134 G CA -0.134 45.019 45.100 0.088 0.000 0.791 134 G HN 0.267 nan 8.290 nan 0.000 0.502 135 I N 0.367 121.003 120.570 0.111 0.000 2.354 135 I HA 0.360 4.531 4.170 0.002 0.000 0.292 135 I C 0.772 176.994 176.117 0.176 0.000 0.989 135 I CA -1.261 60.117 61.300 0.131 0.000 1.188 135 I CB 1.976 40.039 38.000 0.106 0.000 1.342 135 I HN -0.116 nan 8.210 nan 0.000 0.457 136 V N 7.075 127.119 119.914 0.217 0.000 2.479 136 V HA 0.013 4.134 4.120 0.002 0.000 0.281 136 V C 0.919 177.146 176.094 0.221 0.000 1.031 136 V CA 0.060 62.523 62.300 0.272 0.000 1.038 136 V CB 0.672 32.739 31.823 0.407 0.000 0.981 136 V HN 0.768 nan 8.190 nan 0.000 0.478 137 Q N 2.566 122.501 119.800 0.225 0.000 2.378 137 Q HA 0.181 4.523 4.340 0.002 0.000 0.216 137 Q C 0.478 176.620 176.000 0.237 0.000 0.892 137 Q CA 0.486 56.405 55.803 0.194 0.000 0.931 137 Q CB 0.702 29.550 28.738 0.184 0.000 1.086 137 Q HN 0.877 nan 8.270 nan 0.000 0.528 138 H N -0.674 118.486 119.070 0.150 0.000 3.029 138 H HA 0.443 5.000 4.556 0.002 0.000 0.358 138 H C -1.943 173.501 175.328 0.194 0.000 1.129 138 H CA -0.724 55.409 56.048 0.141 0.000 1.230 138 H CB 1.697 31.533 29.762 0.123 0.000 1.827 138 H HN 0.050 nan 8.280 nan 0.000 0.530 139 L N 5.926 126.862 121.223 -0.478 0.000 2.410 139 L HA 0.554 4.895 4.340 0.002 0.000 0.270 139 L C -2.020 174.605 176.870 -0.408 0.000 0.983 139 L CA -0.547 54.126 54.840 -0.279 0.000 0.822 139 L CB 1.690 43.708 42.059 -0.068 0.000 1.285 139 L HN 0.616 nan 8.230 nan 0.000 0.409 140 L N 5.597 126.731 121.223 -0.149 0.000 2.409 140 L HA 0.822 5.163 4.340 0.002 0.000 0.272 140 L C -1.586 175.291 176.870 0.012 0.000 0.980 140 L CA -0.536 54.295 54.840 -0.016 0.000 0.826 140 L CB 2.082 44.254 42.059 0.188 0.000 1.268 140 L HN 0.474 nan 8.230 nan 0.000 0.407 141 V N 3.926 123.835 119.914 -0.009 0.000 2.443 141 V HA 0.504 4.625 4.120 0.002 0.000 0.293 141 V C -0.652 175.424 176.094 -0.030 0.000 1.021 141 V CA -0.779 61.509 62.300 -0.020 0.000 0.848 141 V CB 1.596 33.411 31.823 -0.013 0.000 0.998 141 V HN 0.672 nan 8.190 nan 0.000 0.424 142 N N 3.028 121.697 118.700 -0.052 0.000 2.421 142 N HA 0.292 5.033 4.740 0.002 0.000 0.285 142 N C 0.719 176.188 175.510 -0.067 0.000 1.027 142 N CA -0.396 52.623 53.050 -0.052 0.000 0.918 142 N CB 2.022 40.472 38.487 -0.062 0.000 1.152 142 N HN 0.730 nan 8.380 nan 0.000 0.485 143 N N 2.534 121.188 118.700 -0.077 0.000 2.182 143 N HA 0.072 4.813 4.740 0.002 0.000 0.186 143 N C -0.030 175.402 175.510 -0.130 0.000 1.036 143 N CA 0.958 53.927 53.050 -0.136 0.000 0.850 143 N CB 0.028 38.435 38.487 -0.133 0.000 1.010 143 N HN 0.456 nan 8.380 nan 0.000 0.432 144 L N 0.877 122.051 121.223 -0.081 0.000 2.417 144 L HA 0.328 4.669 4.340 0.002 0.000 0.268 144 L C 0.366 177.218 176.870 -0.029 0.000 1.158 144 L CA -0.759 54.048 54.840 -0.054 0.000 0.819 144 L CB 0.811 42.850 42.059 -0.032 0.000 1.112 144 L HN 0.182 nan 8.230 nan 0.000 0.458 145 A N 4.352 127.170 122.820 -0.003 0.000 3.051 145 A HA 0.159 4.480 4.320 0.002 0.000 0.275 145 A C 0.941 178.539 177.584 0.023 0.000 1.900 145 A CA 0.072 52.127 52.037 0.029 0.000 1.496 145 A CB -1.070 17.977 19.000 0.078 0.000 1.013 145 A HN 0.770 nan 8.150 nan 0.000 0.611 146 I N -1.655 118.918 120.570 0.005 0.000 4.070 146 I HA 0.535 4.706 4.170 0.002 0.000 0.328 146 I C 0.860 176.979 176.117 0.003 0.000 1.298 146 I CA 0.199 61.502 61.300 0.004 0.000 1.173 146 I CB -0.147 37.851 38.000 -0.002 0.000 1.051 146 I HN 0.628 nan 8.210 nan 0.000 0.409 147 G N 2.092 110.889 108.800 -0.006 0.000 2.731 147 G HA2 -0.175 3.786 3.960 0.002 0.000 0.686 147 G HA3 -0.175 3.786 3.960 0.002 0.000 0.686 147 G C -0.741 174.144 174.900 -0.026 0.000 1.395 147 G CA -0.739 44.353 45.100 -0.015 0.000 0.870 147 G HN 0.507 nan 8.290 nan 0.000 0.591 148 R N 0.385 120.864 120.500 -0.035 0.000 2.562 148 R HA 0.637 4.979 4.340 0.002 0.000 0.298 148 R C 0.525 176.893 176.300 0.114 0.000 0.961 148 R CA -0.208 55.899 56.100 0.011 0.000 0.881 148 R CB 1.774 31.964 30.300 -0.183 0.000 1.159 148 R HN 0.923 nan 8.270 nan 0.000 0.450 149 S N 1.171 116.953 115.700 0.136 0.000 2.505 149 S HA 0.057 4.528 4.470 0.002 0.000 0.276 149 S C 1.460 176.139 174.600 0.132 0.000 1.274 149 S CA -0.881 57.380 58.200 0.102 0.000 1.053 149 S CB 1.299 64.537 63.200 0.064 0.000 0.919 149 S HN 0.531 nan 8.310 nan 0.000 0.490 150 V N -0.292 119.665 119.914 0.071 0.000 2.358 150 V HA -0.118 4.003 4.120 0.002 0.000 0.246 150 V C 1.680 177.744 176.094 -0.050 0.000 1.047 150 V CA 1.662 63.977 62.300 0.024 0.000 1.035 150 V CB -1.093 30.725 31.823 -0.008 0.000 0.658 150 V HN 0.713 nan 8.190 nan 0.000 0.452 151 D N 0.498 120.869 120.400 -0.049 0.000 2.190 151 D HA -0.199 4.442 4.640 0.002 0.000 0.200 151 D C 2.097 178.361 176.300 -0.060 0.000 0.992 151 D CA 2.003 55.959 54.000 -0.072 0.000 0.854 151 D CB -0.155 40.613 40.800 -0.053 0.000 0.936 151 D HN 0.704 nan 8.370 nan 0.000 0.462 152 E N 0.455 120.645 120.200 -0.017 0.000 2.046 152 E HA -0.097 4.254 4.350 0.002 0.000 0.190 152 E C 2.020 178.589 176.600 -0.052 0.000 0.982 152 E CA 0.703 57.100 56.400 -0.005 0.000 0.800 152 E CB -0.223 29.511 29.700 0.056 0.000 0.756 152 E HN 0.395 nan 8.360 nan 0.000 0.449 153 I N -0.600 119.928 120.570 -0.071 0.000 2.394 153 I HA -0.127 4.045 4.170 0.002 0.000 0.251 153 I C 1.902 177.927 176.117 -0.153 0.000 1.136 153 I CA 0.718 61.912 61.300 -0.177 0.000 1.425 153 I CB -0.485 37.289 38.000 -0.377 0.000 1.079 153 I HN 0.064 nan 8.210 nan 0.000 0.425 154 L N 0.931 122.056 121.223 -0.164 0.000 2.046 154 L HA -0.116 4.225 4.340 0.002 0.000 0.208 154 L C 2.751 179.549 176.870 -0.120 0.000 1.077 154 L CA 1.687 56.404 54.840 -0.205 0.000 0.747 154 L CB -1.307 40.584 42.059 -0.281 0.000 0.896 154 L HN 0.443 nan 8.230 nan 0.000 0.432 155 R N -0.240 120.210 120.500 -0.084 0.000 2.081 155 R HA -0.157 4.184 4.340 0.002 0.000 0.235 155 R C 2.194 178.510 176.300 0.026 0.000 1.131 155 R CA 1.198 57.287 56.100 -0.018 0.000 0.960 155 R CB 0.025 30.316 30.300 -0.015 0.000 0.856 155 R HN 0.187 nan 8.270 nan 0.000 0.436 156 I N 1.161 121.694 120.570 -0.062 0.000 2.226 156 I HA -0.269 3.902 4.170 0.002 0.000 0.245 156 I C 2.380 178.451 176.117 -0.078 0.000 1.100 156 I CA 1.315 62.544 61.300 -0.118 0.000 1.374 156 I CB -0.776 37.005 38.000 -0.364 0.000 1.057 156 I HN 0.263 nan 8.210 nan 0.000 0.413 157 I N 0.716 121.233 120.570 -0.088 0.000 2.226 157 I HA -0.306 3.866 4.170 0.002 0.000 0.245 157 I C 2.145 178.231 176.117 -0.051 0.000 1.100 157 I CA 1.348 62.592 61.300 -0.093 0.000 1.374 157 I CB -0.397 37.532 38.000 -0.118 0.000 1.057 157 I HN 0.183 nan 8.210 nan 0.000 0.413 158 D N 1.032 121.449 120.400 0.029 0.000 2.117 158 D HA -0.154 4.488 4.640 0.002 0.000 0.197 158 D C 2.265 178.724 176.300 0.265 0.000 0.987 158 D CA 1.586 55.689 54.000 0.171 0.000 0.829 158 D CB -0.216 40.718 40.800 0.225 0.000 0.961 158 D HN 0.358 nan 8.370 nan 0.000 0.460 159 A N 0.631 123.578 122.820 0.212 0.000 1.902 159 A HA -0.131 4.190 4.320 0.002 0.000 0.217 159 A C 2.374 179.919 177.584 -0.065 0.000 1.181 159 A CA 0.921 52.917 52.037 -0.067 0.000 0.623 159 A CB -0.689 18.312 19.000 0.002 0.000 0.818 159 A HN 0.187 nan 8.150 nan 0.000 0.443 160 I N -0.704 119.868 120.570 0.002 0.000 2.252 160 I HA -0.277 3.895 4.170 0.002 0.000 0.245 160 I C 2.713 178.878 176.117 0.079 0.000 1.102 160 I CA 1.373 62.701 61.300 0.047 0.000 1.385 160 I CB -0.295 37.740 38.000 0.059 0.000 1.064 160 I HN 0.407 nan 8.210 nan 0.000 0.414 161 Q N -0.728 119.089 119.800 0.028 0.000 2.230 161 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 161 Q C 1.997 178.034 176.000 0.061 0.000 0.963 161 Q CA 1.166 56.984 55.803 0.025 0.000 0.866 161 Q CB -0.116 28.587 28.738 -0.057 0.000 0.931 161 Q HN 0.553 nan 8.270 nan 0.000 0.452 162 H N -0.517 118.551 119.070 -0.003 0.000 2.363 162 H HA -0.134 4.423 4.556 0.002 0.000 0.301 162 H C 1.956 177.277 175.328 -0.013 0.000 1.074 162 H CA 1.924 57.984 56.048 0.021 0.000 1.354 162 H CB 0.057 29.723 29.762 -0.160 0.000 1.397 162 H HN 0.287 nan 8.280 nan 0.000 0.516 163 H N 0.323 119.340 119.070 -0.087 0.000 2.387 163 H HA -0.073 4.484 4.556 0.002 0.000 0.299 163 H C 1.981 177.251 175.328 -0.097 0.000 1.099 163 H CA 2.078 58.061 56.048 -0.108 0.000 1.315 163 H CB 0.113 29.824 29.762 -0.085 0.000 1.380 163 H HN 0.531 nan 8.280 nan 0.000 0.513 164 E N -0.210 119.935 120.200 -0.091 0.000 2.150 164 E HA -0.133 4.219 4.350 0.002 0.000 0.193 164 E C 2.044 178.513 176.600 -0.218 0.000 0.985 164 E CA 0.809 57.138 56.400 -0.120 0.000 0.814 164 E CB 0.120 29.840 29.700 0.034 0.000 0.752 164 E HN 0.429 nan 8.360 nan 0.000 0.466 165 K N -0.181 120.031 120.400 -0.312 0.000 2.067 165 K HA -0.052 4.269 4.320 0.002 0.000 0.203 165 K C 1.147 177.369 176.600 -0.630 0.000 1.048 165 K CA 0.935 56.901 56.287 -0.535 0.000 0.954 165 K CB 0.181 32.206 32.500 -0.791 0.000 0.737 165 K HN 0.106 nan 8.250 nan 0.000 0.444 166 Y N -0.984 119.137 120.300 -0.298 0.000 2.458 166 Y HA 0.249 4.800 4.550 0.002 0.000 0.256 166 Y C 1.273 177.023 175.900 -0.249 0.000 1.159 166 Y CA 0.073 58.010 58.100 -0.272 0.000 1.261 166 Y CB 1.220 39.466 38.460 -0.356 0.000 1.119 166 Y HN 0.342 nan 8.280 nan 0.000 0.524 167 G N 0.407 109.066 108.800 -0.234 0.000 2.189 167 G HA2 -0.337 3.624 3.960 0.002 0.000 0.267 167 G HA3 -0.337 3.624 3.960 0.002 0.000 0.267 167 G C -0.127 174.656 174.900 -0.196 0.000 0.975 167 G CA 0.509 45.432 45.100 -0.295 0.000 0.644 167 G HN 0.332 nan 8.290 nan 0.000 0.537 168 D N -0.219 120.120 120.400 -0.101 0.000 2.414 168 D HA 0.445 5.087 4.640 0.002 0.000 0.242 168 D C 0.521 176.882 176.300 0.101 0.000 1.129 168 D CA -0.118 53.880 54.000 -0.003 0.000 0.885 168 D CB 1.579 42.393 40.800 0.024 0.000 1.198 168 D HN 0.110 nan 8.370 nan 0.000 0.437 169 V N 2.725 122.683 119.914 0.072 0.000 2.546 169 V HA 0.137 4.258 4.120 0.002 0.000 0.284 169 V C -0.197 175.809 176.094 -0.146 0.000 1.050 169 V CA -0.567 61.751 62.300 0.029 0.000 0.981 169 V CB 1.206 33.021 31.823 -0.014 0.000 0.990 169 V HN 0.696 nan 8.190 nan 0.000 0.474 170 C N 8.229 127.384 119.300 -0.242 0.000 2.325 170 C HA 0.487 4.948 4.460 0.002 0.000 0.347 170 C C -1.620 173.241 174.990 -0.216 0.000 1.263 170 C CA -1.067 57.695 59.018 -0.426 0.000 1.806 170 C CB 0.094 27.476 27.740 -0.596 0.000 2.405 170 C HN 0.758 nan 8.230 nan 0.000 0.537 171 P HA 0.358 nan 4.420 nan 0.000 0.286 171 P C -0.493 176.845 177.300 0.063 0.000 1.293 171 P CA -0.366 62.670 63.100 -0.107 0.000 0.770 171 P CB 0.416 31.946 31.700 -0.284 0.000 1.206 172 A N 0.392 123.262 122.820 0.083 0.000 2.520 172 A HA 0.103 4.424 4.320 0.002 0.000 0.245 172 A C 0.506 178.180 177.584 0.151 0.000 1.072 172 A CA 0.384 52.487 52.037 0.111 0.000 0.761 172 A CB -1.617 17.444 19.000 0.102 0.000 1.004 172 A HN 0.749 nan 8.150 nan 0.000 0.499 173 N N -0.851 117.926 118.700 0.128 0.000 2.800 173 N HA -0.214 4.528 4.740 0.002 0.000 0.250 173 N C -0.428 175.152 175.510 0.117 0.000 1.078 173 N CA 1.021 54.133 53.050 0.102 0.000 0.804 173 N CB -1.545 36.984 38.487 0.070 0.000 1.135 173 N HN 0.826 nan 8.380 nan 0.000 0.565 174 W N 2.910 124.206 121.300 -0.008 0.000 2.210 174 W HA 0.138 4.799 4.660 0.002 0.000 0.330 174 W C 0.553 177.040 176.519 -0.054 0.000 1.334 174 W CA 0.419 57.744 57.345 -0.033 0.000 1.227 174 W CB 0.428 29.853 29.460 -0.058 0.000 1.178 174 W HN 0.152 nan 8.180 nan 0.000 0.560 175 Q N 3.691 122.928 119.800 -0.939 0.000 2.565 175 Q HA 0.362 4.703 4.340 0.002 0.000 0.294 175 Q C -1.540 173.516 176.000 -1.574 0.000 1.005 175 Q CA -1.306 53.909 55.803 -0.979 0.000 0.771 175 Q CB 1.504 29.991 28.738 -0.419 0.000 1.486 175 Q HN 0.473 nan 8.270 nan 0.000 0.422 176 K N 0.035 119.852 120.400 -0.972 0.000 2.383 176 K HA 0.351 4.672 4.320 0.002 0.000 0.286 176 K C -0.302 176.056 176.600 -0.402 0.000 1.051 176 K CA 0.340 56.255 56.287 -0.620 0.000 0.974 176 K CB 0.363 32.736 32.500 -0.212 0.000 0.968 176 K HN 0.767 nan 8.250 nan 0.000 0.475 177 G N 4.959 113.558 108.800 -0.336 0.000 4.876 177 G HA2 0.083 4.044 3.960 0.002 0.000 0.304 177 G HA3 0.083 4.044 3.960 0.002 0.000 0.304 177 G C -0.417 174.306 174.900 -0.296 0.000 1.396 177 G CA -0.636 44.267 45.100 -0.329 0.000 0.978 177 G HN 0.664 nan 8.290 nan 0.000 0.565 178 K N -0.934 119.179 120.400 -0.479 0.000 2.136 178 K HA 0.555 4.877 4.320 0.002 0.000 0.237 178 K C 0.008 176.555 176.600 -0.087 0.000 1.048 178 K CA -0.695 55.424 56.287 -0.280 0.000 0.880 178 K CB 0.943 33.269 32.500 -0.290 0.000 1.105 178 K HN -0.024 nan 8.250 nan 0.000 0.507 179 V N 1.961 121.920 119.914 0.075 0.000 2.572 179 V HA 0.089 4.210 4.120 0.002 0.000 0.291 179 V C -0.093 176.255 176.094 0.424 0.000 1.039 179 V CA 0.171 62.611 62.300 0.233 0.000 1.055 179 V CB 0.650 32.588 31.823 0.192 0.000 0.969 179 V HN 0.971 nan 8.190 nan 0.000 0.482 180 S N 7.291 123.220 115.700 0.382 0.000 2.718 180 S HA 0.775 5.246 4.470 0.002 0.000 0.292 180 S C -0.344 174.302 174.600 0.077 0.000 1.125 180 S CA -0.748 57.579 58.200 0.211 0.000 1.013 180 S CB 1.644 64.935 63.200 0.151 0.000 1.192 180 S HN 1.058 nan 8.310 nan 0.000 0.535 181 M N 0.176 119.735 119.600 -0.068 0.000 2.457 181 M HA 0.563 5.044 4.480 0.002 0.000 0.300 181 M C -1.792 174.492 176.300 -0.027 0.000 1.141 181 M CA -0.553 54.704 55.300 -0.072 0.000 0.901 181 M CB 1.836 34.275 32.600 -0.268 0.000 1.687 181 M HN 0.602 nan 8.290 nan 0.000 0.449 182 K N 4.320 124.725 120.400 0.010 0.000 2.322 182 K HA 0.317 4.638 4.320 0.002 0.000 0.283 182 K C -2.182 174.423 176.600 0.009 0.000 1.042 182 K CA -1.413 54.882 56.287 0.014 0.000 0.958 182 K CB 0.425 32.939 32.500 0.023 0.000 0.984 182 K HN 0.431 nan 8.250 nan 0.000 0.473 183 P HA -0.016 nan 4.420 nan 0.000 0.231 183 P C -0.895 176.415 177.300 0.017 0.000 1.756 183 P CA 0.270 63.380 63.100 0.017 0.000 0.990 183 P CB 0.214 31.938 31.700 0.039 0.000 1.973 184 S N 0.012 115.722 115.700 0.017 0.000 2.579 184 S HA 0.171 4.642 4.470 0.002 0.000 0.272 184 S C 0.940 175.554 174.600 0.023 0.000 1.141 184 S CA -0.599 57.613 58.200 0.019 0.000 0.843 184 S CB 1.708 64.920 63.200 0.020 0.000 1.122 184 S HN 0.213 nan 8.310 nan 0.000 0.468 185 E N 0.862 121.076 120.200 0.022 0.000 2.333 185 E HA -0.137 4.214 4.350 0.002 0.000 0.198 185 E C 1.283 177.902 176.600 0.031 0.000 1.007 185 E CA 1.138 57.553 56.400 0.025 0.000 0.845 185 E CB 0.088 29.801 29.700 0.021 0.000 0.766 185 E HN 0.690 nan 8.360 nan 0.000 0.507 186 E N -1.367 118.852 120.200 0.032 0.000 2.086 186 E HA 0.025 4.377 4.350 0.002 0.000 0.190 186 E C 1.079 177.705 176.600 0.045 0.000 0.975 186 E CA 0.841 57.262 56.400 0.034 0.000 0.813 186 E CB 0.301 30.018 29.700 0.028 0.000 0.768 186 E HN 0.337 nan 8.360 nan 0.000 0.457 187 G N -0.510 108.324 108.800 0.057 0.000 2.591 187 G HA2 -0.281 3.680 3.960 0.002 0.000 0.226 187 G HA3 -0.281 3.680 3.960 0.002 0.000 0.226 187 G C 0.907 175.851 174.900 0.073 0.000 1.598 187 G CA 0.035 45.167 45.100 0.053 0.000 1.349 187 G HN 0.120 nan 8.290 nan 0.000 0.493 188 V N 2.298 122.250 119.914 0.065 0.000 2.307 188 V HA 0.121 4.242 4.120 0.002 0.000 0.245 188 V C 3.446 179.616 176.094 0.127 0.000 1.045 188 V CA 3.303 65.656 62.300 0.089 0.000 1.024 188 V CB -1.249 30.611 31.823 0.061 0.000 0.651 188 V HN 1.370 nan 8.190 nan 0.000 0.449 189 A N -0.647 122.224 122.820 0.085 0.000 1.917 189 A HA -0.353 3.969 4.320 0.002 0.000 0.219 189 A C 2.275 179.903 177.584 0.074 0.000 1.182 189 A CA 2.379 54.458 52.037 0.070 0.000 0.633 189 A CB -0.629 18.399 19.000 0.047 0.000 0.819 189 A HN 0.620 nan 8.150 nan 0.000 0.448 190 Q N -2.047 117.803 119.800 0.084 0.000 2.084 190 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 190 Q C 1.960 178.019 176.000 0.099 0.000 0.978 190 Q CA 2.060 57.910 55.803 0.079 0.000 0.844 190 Q CB -0.304 28.483 28.738 0.081 0.000 0.898 190 Q HN 0.793 nan 8.270 nan 0.000 0.426 191 Y N 0.459 120.775 120.300 0.027 0.000 2.242 191 Y HA -0.118 4.433 4.550 0.002 0.000 0.291 191 Y C 1.652 177.569 175.900 0.029 0.000 1.137 191 Y CA 1.329 59.449 58.100 0.033 0.000 1.181 191 Y CB 0.081 38.566 38.460 0.042 0.000 0.989 191 Y HN 0.094 nan 8.280 nan 0.000 0.527 192 L N -0.410 120.855 121.223 0.070 0.000 2.341 192 L HA 0.053 4.394 4.340 0.002 0.000 0.214 192 L C 0.456 177.296 176.870 -0.050 0.000 1.115 192 L CA 0.655 55.500 54.840 0.007 0.000 0.820 192 L CB -0.270 41.845 42.059 0.093 0.000 0.944 192 L HN 0.200 nan 8.230 nan 0.000 0.452 193 S N -0.812 114.866 115.700 -0.037 0.000 2.672 193 S HA 0.462 4.933 4.470 0.002 0.000 0.291 193 S C -0.182 174.393 174.600 -0.041 0.000 1.145 193 S CA -0.750 57.426 58.200 -0.040 0.000 1.013 193 S CB 1.459 64.651 63.200 -0.014 0.000 1.017 193 S HN 0.145 nan 8.310 nan 0.000 0.487 194 T N 1.838 116.358 114.554 -0.056 0.000 2.918 194 T HA 0.748 5.099 4.350 0.002 0.000 0.283 194 T C -0.105 174.525 174.700 -0.117 0.000 1.001 194 T CA -0.734 61.325 62.100 -0.068 0.000 1.041 194 T CB 1.112 69.950 68.868 -0.050 0.000 1.028 194 T HN 0.811 nan 8.240 nan 0.000 0.511 195 L N 0.000 121.158 121.223 -0.108 0.000 2.949 195 L HA 0.000 4.341 4.340 0.002 0.000 0.249 195 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 195 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502