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 3lc5_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVTGVKIT DATA SEQUENCE VVAGEHNIEE TEHTEQKRNV IRIIPHHNYA INKYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT IYNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.043 176.094 -0.084 0.000 1.182 16 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 16 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 17 V N 3.296 123.183 119.914 -0.044 0.000 2.461 17 V HA 0.651 4.618 4.120 -0.256 0.000 0.275 17 V C 1.329 177.391 176.094 -0.054 0.000 1.047 17 V CA 0.927 63.191 62.300 -0.060 0.000 0.955 17 V CB 0.916 32.746 31.823 0.011 0.000 0.988 17 V HN 1.672 nan 8.190 nan 0.000 0.471 18 G N 3.610 112.353 108.800 -0.095 0.000 2.198 18 G HA2 -0.150 3.656 3.960 -0.256 0.000 0.260 18 G HA3 -0.150 3.656 3.960 -0.256 0.000 0.260 18 G C 0.517 175.349 174.900 -0.113 0.000 1.025 18 G CA 0.148 45.194 45.100 -0.090 0.000 0.769 18 G HN 1.295 nan 8.290 nan 0.000 0.507 19 G N -1.044 107.673 108.800 -0.139 0.000 2.508 19 G HA2 0.639 4.445 3.960 -0.256 0.000 0.278 19 G HA3 0.639 4.445 3.960 -0.256 0.000 0.278 19 G C -0.127 174.632 174.900 -0.234 0.000 1.389 19 G CA -0.162 44.823 45.100 -0.191 0.000 1.050 19 G HN 0.518 nan 8.290 nan 0.000 0.522 20 E N -0.767 119.223 120.200 -0.350 0.000 2.343 20 E HA 0.249 4.445 4.350 -0.256 0.000 0.270 20 E C -1.626 174.933 176.600 -0.068 0.000 0.895 20 E CA -0.809 55.438 56.400 -0.255 0.000 0.767 20 E CB 2.007 31.473 29.700 -0.390 0.000 1.248 20 E HN 0.272 nan 8.360 nan 0.000 0.440 21 D N 1.629 122.055 120.400 0.044 0.000 2.472 21 D HA 0.172 4.659 4.640 -0.256 0.000 0.248 21 D C -0.341 176.148 176.300 0.315 0.000 1.174 21 D CA 0.360 54.433 54.000 0.122 0.000 0.883 21 D CB 0.619 41.478 40.800 0.100 0.000 1.149 21 D HN 0.466 nan 8.370 nan 0.000 0.488 22 A N 3.645 126.657 122.820 0.319 0.000 2.445 22 A HA 0.178 4.344 4.320 -0.256 0.000 0.242 22 A C 0.581 178.349 177.584 0.306 0.000 1.075 22 A CA -0.215 52.014 52.037 0.320 0.000 0.777 22 A CB 0.404 19.558 19.000 0.256 0.000 1.013 22 A HN 0.483 nan 8.150 nan 0.000 0.493 23 K N 1.411 121.895 120.400 0.140 0.000 2.098 23 K HA 0.377 4.543 4.320 -0.256 0.000 0.257 23 K C -2.613 173.954 176.600 -0.054 0.000 0.999 23 K CA -1.588 54.727 56.287 0.047 0.000 0.924 23 K CB 0.376 32.844 32.500 -0.054 0.000 1.028 23 K HN 0.392 nan 8.250 nan 0.000 0.466 24 P HA -0.005 nan 4.420 nan 0.000 0.267 24 P C 0.394 177.646 177.300 -0.080 0.000 1.205 24 P CA 0.610 63.559 63.100 -0.253 0.000 0.765 24 P CB 0.578 32.105 31.700 -0.289 0.000 0.828 25 G N 2.558 111.334 108.800 -0.040 0.000 2.176 25 G HA2 -0.340 3.466 3.960 -0.256 0.000 0.253 25 G HA3 -0.340 3.466 3.960 -0.256 0.000 0.253 25 G C 1.067 175.738 174.900 -0.381 0.000 0.979 25 G CA 0.441 45.386 45.100 -0.259 0.000 0.641 25 G HN 0.557 nan 8.290 nan 0.000 0.530 26 Q N -0.947 118.625 119.800 -0.380 0.000 2.172 26 Q HA 0.247 4.433 4.340 -0.256 0.000 0.200 26 Q C 0.328 175.584 176.000 -1.241 0.000 0.964 26 Q CA 0.920 56.302 55.803 -0.701 0.000 0.855 26 Q CB 0.017 28.382 28.738 -0.621 0.000 0.918 26 Q HN 0.590 nan 8.270 nan 0.000 0.444 27 F N 0.168 119.717 119.950 -0.669 0.000 2.584 27 F HA 0.327 4.702 4.527 -0.255 0.000 0.328 27 F C -1.992 173.120 175.800 -1.146 0.000 1.407 27 F CA -1.859 55.442 58.000 -1.165 0.000 1.145 27 F CB 1.653 40.204 39.000 -0.747 0.000 1.440 27 F HN 0.038 nan 8.300 nan 0.000 0.580 28 P HA -0.062 nan 4.420 nan 0.000 0.247 28 P C 0.575 177.786 177.300 -0.148 0.000 1.225 28 P CA 0.640 63.507 63.100 -0.388 0.000 0.768 28 P CB -0.371 31.166 31.700 -0.271 0.000 1.020 29 W N -1.263 120.088 121.300 0.085 0.000 3.114 29 W HA 0.383 4.888 4.660 -0.258 0.000 0.279 29 W C 0.663 177.251 176.519 0.114 0.000 1.277 29 W CA -0.443 56.953 57.345 0.084 0.000 1.630 29 W CB -1.182 28.316 29.460 0.063 0.000 1.087 29 W HN -0.170 nan 8.180 nan 0.000 0.637 30 Q N 2.983 122.807 119.800 0.040 0.000 2.337 30 Q HA 0.326 4.512 4.340 -0.256 0.000 0.270 30 Q C -0.224 175.899 176.000 0.205 0.000 1.002 30 Q CA -0.095 55.783 55.803 0.125 0.000 0.888 30 Q CB 1.103 29.822 28.738 -0.030 0.000 1.222 30 Q HN 0.237 nan 8.270 nan 0.000 0.400 31 V N 1.576 121.632 119.914 0.238 0.000 3.001 31 V HA 0.832 4.798 4.120 -0.256 0.000 0.314 31 V C -0.943 175.308 176.094 0.262 0.000 1.099 31 V CA -1.088 61.345 62.300 0.222 0.000 0.989 31 V CB 1.809 33.706 31.823 0.124 0.000 1.040 31 V HN 0.596 nan 8.190 nan 0.000 0.434 32 V N 3.459 123.426 119.914 0.089 0.000 2.732 32 V HA 0.635 4.601 4.120 -0.256 0.000 0.310 32 V C -0.513 175.497 176.094 -0.140 0.000 1.053 32 V CA -0.732 61.525 62.300 -0.071 0.000 0.957 32 V CB 1.687 33.196 31.823 -0.522 0.000 1.018 32 V HN 0.861 nan 8.190 nan 0.000 0.452 33 L N 5.865 126.945 121.223 -0.238 0.000 2.313 33 L HA 0.614 4.800 4.340 -0.256 0.000 0.283 33 L C -0.490 176.241 176.870 -0.233 0.000 1.013 33 L CA -0.655 54.007 54.840 -0.296 0.000 0.816 33 L CB 1.669 43.379 42.059 -0.581 0.000 1.236 33 L HN 0.599 nan 8.230 nan 0.000 0.419 34 N N 1.904 120.616 118.700 0.020 0.000 2.399 34 N HA 0.650 5.236 4.740 -0.256 0.000 0.295 34 N C 0.053 175.782 175.510 0.366 0.000 1.048 34 N CA -0.162 52.992 53.050 0.175 0.000 0.886 34 N CB 2.774 41.291 38.487 0.050 0.000 1.185 34 N HN 0.832 nan 8.380 nan 0.000 0.487 35 G N 0.953 109.979 108.800 0.377 0.000 3.433 35 G HA2 0.211 4.017 3.960 -0.256 0.000 0.173 35 G HA3 0.211 4.017 3.960 -0.256 0.000 0.173 35 G C -0.278 174.609 174.900 -0.022 0.000 1.196 35 G CA -0.262 44.893 45.100 0.091 0.000 1.062 35 G HN 0.363 nan 8.290 nan 0.000 0.699 39 D N 3.022 123.474 120.400 0.087 0.000 2.389 39 D HA 0.559 5.045 4.640 -0.256 0.000 0.247 39 D C 0.755 177.092 176.300 0.062 0.000 1.128 39 D CA 1.355 55.391 54.000 0.059 0.000 0.884 39 D CB 1.354 42.142 40.800 -0.019 0.000 1.194 39 D HN 1.532 nan 8.370 nan 0.000 0.441 40 A N 2.321 125.139 122.820 -0.003 0.000 2.846 40 A HA -0.263 3.903 4.320 -0.256 0.000 0.287 40 A C 0.941 178.525 177.584 -0.002 0.000 1.469 40 A CA 1.099 53.084 52.037 -0.087 0.000 0.757 40 A CB -2.622 16.305 19.000 -0.123 0.000 1.033 40 A HN 0.591 nan 8.150 nan 0.000 0.516 41 F N -2.417 117.549 119.950 0.027 0.000 2.456 41 F HA 0.458 4.829 4.527 -0.260 0.000 0.298 41 F C 0.888 176.734 175.800 0.076 0.000 1.104 41 F CA 0.144 58.175 58.000 0.052 0.000 1.435 41 F CB -0.318 38.708 39.000 0.044 0.000 1.078 41 F HN 0.402 nan 8.300 nan 0.000 0.546 42 c N -0.133 118.077 118.600 -0.649 0.000 3.318 42 c HA 0.799 5.215 4.570 -0.256 0.000 0.322 42 c C 0.622 174.559 174.090 -0.255 0.000 1.398 42 c CA -0.500 55.593 56.329 -0.394 0.000 1.339 42 c CB 1.224 43.438 42.510 -0.495 0.000 1.668 42 c HN 0.616 nan 8.230 nan 0.000 0.462 43 G N -0.461 108.289 108.800 -0.084 0.000 2.667 43 G HA2 0.850 4.656 3.960 -0.256 0.000 0.310 43 G HA3 0.850 4.656 3.960 -0.256 0.000 0.310 43 G C -0.541 174.372 174.900 0.021 0.000 1.259 43 G CA 0.072 45.190 45.100 0.030 0.000 1.019 43 G HN 1.364 nan 8.290 nan 0.000 0.496 44 G N -1.544 107.310 108.800 0.091 0.000 2.608 44 G HA2 0.598 4.404 3.960 -0.256 0.000 0.291 44 G HA3 0.598 4.404 3.960 -0.256 0.000 0.291 44 G C -1.186 173.815 174.900 0.169 0.000 1.425 44 G CA -0.243 44.922 45.100 0.107 0.000 0.787 44 G HN 1.114 nan 8.290 nan 0.000 0.484 45 S N -0.664 115.147 115.700 0.184 0.000 2.536 45 S HA 0.610 4.926 4.470 -0.256 0.000 0.287 45 S C -0.437 174.289 174.600 0.210 0.000 1.101 45 S CA -0.601 57.745 58.200 0.244 0.000 0.950 45 S CB 1.841 65.185 63.200 0.241 0.000 1.056 45 S HN 0.611 nan 8.310 nan 0.000 0.481 46 I N 2.558 123.272 120.570 0.239 0.000 2.471 46 I HA 0.097 4.113 4.170 -0.256 0.000 0.286 46 I C 0.862 177.074 176.117 0.158 0.000 1.079 46 I CA -0.209 61.206 61.300 0.193 0.000 1.398 46 I CB 0.794 38.912 38.000 0.197 0.000 1.403 46 I HN 0.499 nan 8.210 nan 0.000 0.530 47 V N 5.379 125.382 119.914 0.148 0.000 2.436 47 V HA 0.012 3.978 4.120 -0.256 0.000 0.240 47 V C 0.348 176.503 176.094 0.103 0.000 1.040 47 V CA 1.163 63.528 62.300 0.108 0.000 1.052 47 V CB -0.640 31.245 31.823 0.104 0.000 0.707 47 V HN 0.998 nan 8.190 nan 0.000 0.469 48 N N -1.099 117.692 118.700 0.151 0.000 3.243 48 N HA 0.098 4.684 4.740 -0.256 0.000 0.280 48 N C 0.658 176.248 175.510 0.134 0.000 1.545 48 N CA -0.139 52.990 53.050 0.132 0.000 0.854 48 N CB 0.299 38.866 38.487 0.133 0.000 1.612 48 N HN 0.158 nan 8.380 nan 0.000 0.577 49 E N -0.471 119.789 120.200 0.100 0.000 2.171 49 E HA -0.211 3.985 4.350 -0.256 0.000 0.197 49 E C 0.509 177.130 176.600 0.035 0.000 0.997 49 E CA 1.074 57.514 56.400 0.066 0.000 0.810 49 E CB -0.136 29.594 29.700 0.049 0.000 0.738 49 E HN 0.420 nan 8.360 nan 0.000 0.467 50 K N -0.571 119.857 120.400 0.047 0.000 2.334 50 K HA 0.096 4.262 4.320 -0.256 0.000 0.195 50 K C -0.220 176.208 176.600 -0.288 0.000 1.045 50 K CA 0.260 56.474 56.287 -0.122 0.000 1.004 50 K CB 0.321 32.738 32.500 -0.139 0.000 0.837 50 K HN 0.114 nan 8.250 nan 0.000 0.510 51 W N 0.650 121.951 121.300 0.003 0.000 2.761 51 W HA 0.452 4.956 4.660 -0.259 0.000 0.340 51 W C -0.294 176.235 176.519 0.017 0.000 1.072 51 W CA -0.695 56.648 57.345 -0.003 0.000 1.215 51 W CB 1.094 30.537 29.460 -0.029 0.000 1.420 51 W HN -0.290 nan 8.180 nan 0.000 0.519 52 I N 3.211 123.948 120.570 0.278 0.000 2.498 52 I HA 0.307 4.323 4.170 -0.256 0.000 0.290 52 I C -0.722 175.516 176.117 0.201 0.000 1.032 52 I CA -1.085 60.331 61.300 0.194 0.000 1.073 52 I CB 1.264 39.338 38.000 0.124 0.000 1.251 52 I HN 0.111 nan 8.210 nan 0.000 0.426 53 V N 6.274 126.289 119.914 0.170 0.000 2.439 53 V HA 0.691 4.657 4.120 -0.256 0.000 0.282 53 V C 0.049 176.223 176.094 0.133 0.000 1.039 53 V CA 0.365 62.759 62.300 0.156 0.000 0.913 53 V CB 1.796 33.711 31.823 0.153 0.000 0.983 53 V HN 1.021 nan 8.190 nan 0.000 0.460 54 T N 4.481 119.100 114.554 0.108 0.000 2.618 54 T HA 0.771 4.967 4.350 -0.256 0.000 0.286 54 T C -0.711 173.995 174.700 0.011 0.000 1.027 54 T CA 0.090 62.222 62.100 0.055 0.000 1.063 54 T CB 1.600 70.485 68.868 0.028 0.000 1.440 54 T HN 1.147 nan 8.240 nan 0.000 0.505 55 A N 0.323 123.098 122.820 -0.074 0.000 2.306 55 A HA 0.761 4.927 4.320 -0.256 0.000 0.314 55 A C 1.333 178.762 177.584 -0.259 0.000 1.164 55 A CA 0.165 52.101 52.037 -0.169 0.000 0.822 55 A CB 0.575 19.425 19.000 -0.251 0.000 1.130 55 A HN 1.154 nan 8.150 nan 0.000 0.496 56 A N 0.977 123.588 122.820 -0.348 0.000 1.969 56 A HA -0.114 4.052 4.320 -0.256 0.000 0.218 56 A C 1.786 179.140 177.584 -0.383 0.000 1.169 56 A CA 1.684 53.415 52.037 -0.510 0.000 0.635 56 A CB -1.028 17.282 19.000 -1.151 0.000 0.810 56 A HN 1.086 nan 8.150 nan 0.000 0.445 57 H N -1.523 117.443 119.070 -0.173 0.000 2.489 57 H HA -0.113 4.287 4.556 -0.259 0.000 0.293 57 H C 1.780 177.191 175.328 0.138 0.000 1.066 57 H CA 1.438 57.545 56.048 0.098 0.000 1.305 57 H CB -0.764 29.160 29.762 0.269 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.551 58 c N 1.681 120.171 118.600 -0.184 0.000 2.432 58 c HA 0.085 4.501 4.570 -0.256 0.000 0.282 58 c C 1.521 175.740 174.090 0.216 0.000 1.388 58 c CA -0.185 56.227 56.329 0.140 0.000 1.777 58 c CB -0.702 41.859 42.510 0.085 0.000 1.882 58 c HN 0.258 nan 8.230 nan 0.000 0.520 59 V N 0.868 120.840 119.914 0.096 0.000 3.083 59 V HA 0.339 4.305 4.120 -0.256 0.000 0.306 59 V C 0.368 176.506 176.094 0.073 0.000 1.077 59 V CA 0.238 62.590 62.300 0.088 0.000 1.073 59 V CB 1.387 33.247 31.823 0.062 0.000 1.081 59 V HN 0.310 nan 8.190 nan 0.000 0.474 60 T N 0.769 115.332 114.554 0.015 0.000 2.924 60 T HA 0.629 4.825 4.350 -0.256 0.000 0.291 60 T C 0.898 175.596 174.700 -0.004 0.000 1.045 60 T CA 0.381 62.489 62.100 0.013 0.000 1.015 60 T CB 1.456 70.336 68.868 0.020 0.000 1.103 60 T HN 1.340 nan 8.240 nan 0.000 0.496 61 G N 0.630 109.429 108.800 -0.002 0.000 2.284 61 G HA2 -0.263 3.543 3.960 -0.256 0.000 0.247 61 G HA3 -0.263 3.543 3.960 -0.256 0.000 0.247 61 G C 0.153 175.041 174.900 -0.019 0.000 1.012 61 G CA 0.087 45.181 45.100 -0.010 0.000 0.618 61 G HN 0.843 nan 8.290 nan 0.000 0.521 62 V N 2.559 122.456 119.914 -0.028 0.000 2.368 62 V HA 0.378 4.344 4.120 -0.256 0.000 0.266 62 V C 0.921 177.006 176.094 -0.016 0.000 1.045 62 V CA -0.416 61.856 62.300 -0.045 0.000 0.899 62 V CB 1.490 33.251 31.823 -0.104 0.000 1.006 62 V HN 0.432 nan 8.190 nan 0.000 0.470 63 K N 6.720 127.115 120.400 -0.009 0.000 2.412 63 K HA 0.243 4.409 4.320 -0.256 0.000 0.284 63 K C -0.246 176.373 176.600 0.030 0.000 1.046 63 K CA -0.197 56.095 56.287 0.009 0.000 0.999 63 K CB 0.355 32.857 32.500 0.003 0.000 0.941 63 K HN 0.829 nan 8.250 nan 0.000 0.474 64 I N 1.576 122.183 120.570 0.062 0.000 2.377 64 I HA 0.328 4.345 4.170 -0.256 0.000 0.293 64 I C -0.807 175.360 176.117 0.083 0.000 0.987 64 I CA -0.534 60.843 61.300 0.128 0.000 1.185 64 I CB 2.071 40.206 38.000 0.224 0.000 1.341 64 I HN 0.326 nan 8.210 nan 0.000 0.455 65 T N 5.995 120.599 114.554 0.083 0.000 2.794 65 T HA 0.479 4.675 4.350 -0.256 0.000 0.280 65 T C -0.115 174.595 174.700 0.016 0.000 0.987 65 T CA -0.382 61.738 62.100 0.033 0.000 0.993 65 T CB 1.805 70.683 68.868 0.017 0.000 0.939 65 T HN 0.442 nan 8.240 nan 0.000 0.449 66 V N 3.880 123.793 119.914 -0.003 0.000 2.472 66 V HA 0.514 4.481 4.120 -0.256 0.000 0.290 66 V C -0.239 175.839 176.094 -0.026 0.000 1.037 66 V CA -0.614 61.677 62.300 -0.014 0.000 0.908 66 V CB 1.778 33.600 31.823 -0.001 0.000 0.985 66 V HN 0.669 nan 8.190 nan 0.000 0.454 67 V N 4.126 124.015 119.914 -0.043 0.000 2.443 67 V HA 0.774 4.740 4.120 -0.256 0.000 0.293 67 V C 0.288 176.372 176.094 -0.017 0.000 1.021 67 V CA -0.407 61.861 62.300 -0.052 0.000 0.848 67 V CB 1.462 33.217 31.823 -0.113 0.000 0.998 67 V HN 1.017 nan 8.190 nan 0.000 0.424 68 A N 3.140 125.970 122.820 0.017 0.000 2.269 68 A HA 0.824 4.990 4.320 -0.256 0.000 0.327 68 A C 1.159 178.783 177.584 0.066 0.000 1.112 68 A CA -0.018 52.057 52.037 0.064 0.000 0.865 68 A CB 0.792 19.835 19.000 0.072 0.000 1.227 68 A HN 2.153 nan 8.150 nan 0.000 0.498 69 G N -0.407 108.459 108.800 0.111 0.000 2.273 69 G HA2 -0.152 3.654 3.960 -0.256 0.000 0.280 69 G HA3 -0.152 3.654 3.960 -0.256 0.000 0.280 69 G C -0.073 174.891 174.900 0.106 0.000 1.047 69 G CA 0.897 46.070 45.100 0.122 0.000 0.869 69 G HN 1.064 nan 8.290 nan 0.000 0.502 70 E N -0.828 119.473 120.200 0.168 0.000 2.204 70 E HA 0.665 4.862 4.350 -0.256 0.000 0.276 70 E C 0.896 177.765 176.600 0.449 0.000 0.974 70 E CA -0.831 55.670 56.400 0.168 0.000 0.815 70 E CB 0.734 30.393 29.700 -0.068 0.000 1.119 70 E HN 0.336 nan 8.360 nan 0.000 0.393 71 H N 3.300 122.534 119.070 0.273 0.000 2.089 71 H HA 0.209 4.612 4.556 -0.256 0.000 0.206 71 H C -0.483 175.058 175.328 0.356 0.000 0.872 71 H CA -0.174 56.066 56.048 0.320 0.000 0.979 71 H CB 0.715 30.570 29.762 0.156 0.000 1.266 71 H HN 0.452 nan 8.280 nan 0.000 0.389 72 N N 1.619 120.415 118.700 0.159 0.000 2.444 72 N HA 0.071 4.657 4.740 -0.256 0.000 0.262 72 N C 0.484 175.983 175.510 -0.018 0.000 0.974 72 N CA -0.151 52.935 53.050 0.060 0.000 0.933 72 N CB 1.376 39.908 38.487 0.075 0.000 1.137 72 N HN 0.317 nan 8.380 nan 0.000 0.498 73 I N 3.333 123.849 120.570 -0.089 0.000 3.176 73 I HA -0.099 3.917 4.170 -0.256 0.000 0.275 73 I C 1.208 177.228 176.117 -0.162 0.000 1.298 73 I CA 1.100 62.234 61.300 -0.276 0.000 1.445 73 I CB 0.094 37.825 38.000 -0.448 0.000 1.075 73 I HN 0.719 nan 8.210 nan 0.000 0.482 74 E N -1.325 118.824 120.200 -0.085 0.000 2.968 74 E HA 0.289 4.485 4.350 -0.256 0.000 0.202 74 E C -0.056 176.515 176.600 -0.048 0.000 0.979 74 E CA -0.348 56.014 56.400 -0.063 0.000 1.192 74 E CB 0.215 29.891 29.700 -0.040 0.000 1.059 74 E HN 0.343 nan 8.360 nan 0.000 0.470 75 E N 0.240 120.408 120.200 -0.053 0.000 2.431 75 E HA 0.390 4.586 4.350 -0.256 0.000 0.268 75 E C -0.943 175.595 176.600 -0.103 0.000 0.953 75 E CA -1.251 55.115 56.400 -0.055 0.000 0.810 75 E CB 2.117 31.804 29.700 -0.022 0.000 1.369 75 E HN -0.023 nan 8.360 nan 0.000 0.440 76 T N 1.655 116.113 114.554 -0.160 0.000 2.821 76 T HA 0.184 4.380 4.350 -0.256 0.000 0.307 76 T C 0.140 174.577 174.700 -0.438 0.000 1.034 76 T CA -0.433 61.474 62.100 -0.323 0.000 0.953 76 T CB 0.858 69.471 68.868 -0.426 0.000 0.968 76 T HN 0.321 nan 8.240 nan 0.000 0.462 77 E N 1.012 121.027 120.200 -0.307 0.000 2.371 77 E HA 0.035 4.231 4.350 -0.256 0.000 0.194 77 E C 0.244 176.702 176.600 -0.237 0.000 1.012 77 E CA 0.226 56.489 56.400 -0.229 0.000 0.860 77 E CB -0.289 29.328 29.700 -0.138 0.000 0.811 77 E HN 0.859 nan 8.360 nan 0.000 0.502 78 H N -1.696 117.311 119.070 -0.106 0.000 2.861 78 H HA -0.172 4.230 4.556 -0.256 0.000 0.289 78 H C 0.441 175.661 175.328 -0.179 0.000 1.176 78 H CA 1.035 57.014 56.048 -0.114 0.000 1.146 78 H CB -2.098 27.609 29.762 -0.093 0.000 1.330 78 H HN 0.288 nan 8.280 nan 0.000 0.379 79 T N -3.579 110.872 114.554 -0.172 0.000 3.043 79 T HA 0.251 4.447 4.350 -0.256 0.000 0.272 79 T C 0.455 175.094 174.700 -0.101 0.000 0.990 79 T CA -0.269 61.676 62.100 -0.259 0.000 0.897 79 T CB 0.735 69.209 68.868 -0.657 0.000 1.111 79 T HN 0.244 nan 8.240 nan 0.000 0.529 80 E N 1.914 122.071 120.200 -0.070 0.000 2.331 80 E HA 0.479 4.675 4.350 -0.256 0.000 0.272 80 E C -0.355 176.235 176.600 -0.017 0.000 1.036 80 E CA -0.190 56.188 56.400 -0.038 0.000 0.864 80 E CB 0.768 30.431 29.700 -0.061 0.000 1.035 80 E HN 0.402 nan 8.360 nan 0.000 0.408 81 Q N 1.939 121.736 119.800 -0.004 0.000 2.290 81 Q HA 0.294 4.480 4.340 -0.256 0.000 0.269 81 Q C -1.014 174.981 176.000 -0.008 0.000 1.016 81 Q CA -0.621 55.182 55.803 0.000 0.000 0.754 81 Q CB 2.341 31.089 28.738 0.016 0.000 1.247 81 Q HN 0.269 nan 8.270 nan 0.000 0.451 82 K N 2.721 123.112 120.400 -0.016 0.000 2.182 82 K HA 0.510 4.676 4.320 -0.256 0.000 0.262 82 K C -0.796 175.793 176.600 -0.019 0.000 0.957 82 K CA -0.545 55.728 56.287 -0.023 0.000 0.842 82 K CB 0.942 33.425 32.500 -0.029 0.000 1.099 82 K HN 0.425 nan 8.250 nan 0.000 0.438 83 R N 2.162 122.649 120.500 -0.020 0.000 2.774 83 R HA 0.377 4.564 4.340 -0.256 0.000 0.272 83 R C -0.985 175.300 176.300 -0.025 0.000 1.000 83 R CA -1.041 55.044 56.100 -0.025 0.000 0.906 83 R CB 1.407 31.688 30.300 -0.031 0.000 1.227 83 R HN 0.723 nan 8.270 nan 0.000 0.468 84 N N -0.000 118.680 118.700 -0.032 0.000 2.487 84 N HA 0.297 4.883 4.740 -0.256 0.000 0.292 84 N C -0.624 174.859 175.510 -0.044 0.000 1.108 84 N CA -0.541 52.492 53.050 -0.028 0.000 0.956 84 N CB 1.686 40.157 38.487 -0.027 0.000 1.176 84 N HN 0.145 nan 8.380 nan 0.000 0.484 85 V N 3.077 122.973 119.914 -0.031 0.000 2.334 85 V HA 0.155 4.121 4.120 -0.256 0.000 0.267 85 V C 1.642 177.707 176.094 -0.048 0.000 1.040 85 V CA -0.422 61.850 62.300 -0.045 0.000 0.866 85 V CB -0.041 31.777 31.823 -0.008 0.000 1.019 85 V HN 0.617 nan 8.190 nan 0.000 0.468 86 I N 2.052 122.571 120.570 -0.085 0.000 2.703 86 I HA 0.301 4.317 4.170 -0.256 0.000 0.259 86 I C 1.123 177.207 176.117 -0.056 0.000 1.151 86 I CA 0.660 61.918 61.300 -0.070 0.000 1.470 86 I CB 0.076 38.023 38.000 -0.087 0.000 1.112 86 I HN 0.446 nan 8.210 nan 0.000 0.437 87 R N 1.278 121.729 120.500 -0.081 0.000 2.621 87 R HA 0.720 4.907 4.340 -0.256 0.000 0.284 87 R C -1.652 174.663 176.300 0.026 0.000 0.998 87 R CA -0.569 55.518 56.100 -0.021 0.000 0.895 87 R CB 2.178 32.465 30.300 -0.021 0.000 1.195 87 R HN 0.160 nan 8.270 nan 0.000 0.450 88 I N 5.924 126.547 120.570 0.088 0.000 2.447 88 I HA 0.368 4.384 4.170 -0.256 0.000 0.287 88 I C -0.534 175.688 176.117 0.174 0.000 1.023 88 I CA -0.672 60.707 61.300 0.131 0.000 1.083 88 I CB 2.061 40.121 38.000 0.099 0.000 1.245 88 I HN 0.523 nan 8.210 nan 0.000 0.434 89 I N 8.367 129.079 120.570 0.236 0.000 2.503 89 I HA 0.281 4.297 4.170 -0.256 0.000 0.277 89 I C -2.265 174.051 176.117 0.333 0.000 1.078 89 I CA -1.752 59.709 61.300 0.268 0.000 1.184 89 I CB 0.973 39.128 38.000 0.258 0.000 1.353 89 I HN 0.236 nan 8.210 nan 0.000 0.490 90 P HA -0.011 nan 4.420 nan 0.000 0.275 90 P C -0.263 177.134 177.300 0.162 0.000 1.228 90 P CA 0.029 63.227 63.100 0.162 0.000 0.786 90 P CB 0.641 32.402 31.700 0.103 0.000 0.927 91 H N 2.522 121.489 119.070 -0.172 0.000 3.001 91 H HA -0.076 4.323 4.556 -0.261 0.000 0.334 91 H C 1.394 176.536 175.328 -0.309 0.000 1.034 91 H CA 0.747 56.441 56.048 -0.590 0.000 1.420 91 H CB 0.666 29.836 29.762 -0.987 0.000 1.405 91 H HN 0.574 nan 8.280 nan 0.000 0.593 92 H N 2.926 121.688 119.070 -0.514 0.000 2.456 92 H HA -0.094 4.308 4.556 -0.256 0.000 0.296 92 H C 1.115 176.370 175.328 -0.122 0.000 1.079 92 H CA 1.410 57.327 56.048 -0.219 0.000 1.322 92 H CB 0.120 29.748 29.762 -0.223 0.000 1.388 92 H HN 0.456 nan 8.280 nan 0.000 0.538 93 N N -0.205 118.392 118.700 -0.173 0.000 2.446 93 N HA -0.067 4.519 4.740 -0.256 0.000 0.179 93 N C -0.149 175.217 175.510 -0.241 0.000 1.054 93 N CA 0.197 53.071 53.050 -0.294 0.000 0.905 93 N CB -0.312 37.649 38.487 -0.876 0.000 0.973 93 N HN 0.417 nan 8.380 nan 0.000 0.448 94 Y N 1.457 121.665 120.300 -0.154 0.000 2.597 94 Y HA 0.180 4.638 4.550 -0.153 0.000 0.336 94 Y C 1.422 177.299 175.900 -0.038 0.000 1.216 94 Y CA 0.025 58.102 58.100 -0.039 0.000 1.463 94 Y CB 0.452 38.899 38.460 -0.022 0.000 1.303 94 Y HN 0.232 nan 8.280 nan 0.000 0.576 95 A N 3.947 126.626 122.820 -0.234 0.000 4.510 95 A HA -0.351 3.815 4.320 -0.256 0.000 0.257 95 A C 1.466 178.959 177.584 -0.151 0.000 0.737 95 A CA 2.666 54.606 52.037 -0.163 0.000 1.045 95 A CB -2.161 16.769 19.000 -0.115 0.000 0.980 95 A HN 0.869 nan 8.150 nan 0.000 0.628 96 I N -1.996 118.465 120.570 -0.181 0.000 2.729 96 I HA 0.113 4.130 4.170 -0.256 0.000 0.256 96 I C 0.956 176.979 176.117 -0.157 0.000 1.115 96 I CA 0.948 62.165 61.300 -0.139 0.000 1.446 96 I CB 0.079 38.004 38.000 -0.125 0.000 1.176 96 I HN 0.550 nan 8.210 nan 0.000 0.446 97 N N 0.495 119.049 118.700 -0.244 0.000 2.308 97 N HA 0.171 4.757 4.740 -0.256 0.000 0.283 97 N C -0.218 175.055 175.510 -0.396 0.000 1.105 97 N CA -0.290 52.593 53.050 -0.279 0.000 0.840 97 N CB 2.053 40.357 38.487 -0.306 0.000 1.633 97 N HN -0.057 nan 8.380 nan 0.000 0.476 98 K N 1.548 121.650 120.400 -0.497 0.000 2.217 98 K HA -0.004 4.162 4.320 -0.256 0.000 0.202 98 K C 0.256 176.351 176.600 -0.841 0.000 1.051 98 K CA 1.384 57.203 56.287 -0.779 0.000 0.952 98 K CB 0.322 32.165 32.500 -1.095 0.000 0.736 98 K HN 0.534 nan 8.250 nan 0.000 0.453 99 Y N -0.407 119.755 120.300 -0.231 0.000 2.779 99 Y HA 0.180 4.622 4.550 -0.179 0.000 0.251 99 Y C -0.184 175.705 175.900 -0.017 0.000 1.145 99 Y CA -0.866 57.178 58.100 -0.093 0.000 1.201 99 Y CB 0.507 38.707 38.460 -0.433 0.000 1.281 99 Y HN 0.007 nan 8.280 nan 0.000 0.563 100 N N 1.299 119.980 118.700 -0.030 0.000 2.472 100 N HA 0.046 4.633 4.740 -0.256 0.000 0.277 100 N C -0.388 175.134 175.510 0.019 0.000 1.081 100 N CA 0.120 53.058 53.050 -0.187 0.000 0.973 100 N CB 0.255 38.391 38.487 -0.585 0.000 1.105 100 N HN 0.432 nan 8.380 nan 0.000 0.470 101 H N 0.495 119.584 119.070 0.032 0.000 2.839 101 H HA -0.166 4.224 4.556 -0.277 0.000 0.298 101 H C -0.802 174.455 175.328 -0.119 0.000 1.224 101 H CA 0.354 56.327 56.048 -0.126 0.000 1.144 101 H CB -1.400 28.264 29.762 -0.164 0.000 1.372 101 H HN 0.646 nan 8.280 nan 0.000 0.408 102 D N 1.176 121.602 120.400 0.043 0.000 2.600 102 D HA 0.408 4.894 4.640 -0.256 0.000 0.226 102 D C 0.255 176.459 176.300 -0.160 0.000 1.119 102 D CA 0.080 54.066 54.000 -0.023 0.000 1.051 102 D CB -0.474 40.473 40.800 0.246 0.000 1.106 102 D HN 0.520 nan 8.370 nan 0.000 0.491 103 I N 0.711 121.103 120.570 -0.297 0.000 2.775 103 I HA 0.651 4.667 4.170 -0.256 0.000 0.295 103 I C -1.879 174.197 176.117 -0.068 0.000 1.287 103 I CA -0.587 60.600 61.300 -0.188 0.000 1.029 103 I CB 1.769 39.601 38.000 -0.280 0.000 1.282 103 I HN 0.214 nan 8.210 nan 0.000 0.426 104 A N 7.115 130.009 122.820 0.124 0.000 2.574 104 A HA 0.759 4.925 4.320 -0.256 0.000 0.297 104 A C -2.101 175.640 177.584 0.261 0.000 1.062 104 A CA -0.529 51.650 52.037 0.237 0.000 0.686 104 A CB 1.609 20.650 19.000 0.068 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.403 105 L N 1.717 123.107 121.223 0.279 0.000 2.307 105 L HA 0.597 4.783 4.340 -0.256 0.000 0.284 105 L C -0.932 176.136 176.870 0.330 0.000 1.023 105 L CA -0.507 54.484 54.840 0.251 0.000 0.810 105 L CB 1.499 43.593 42.059 0.058 0.000 1.231 105 L HN 0.601 nan 8.230 nan 0.000 0.423 106 L N 2.918 124.318 121.223 0.294 0.000 2.305 106 L HA 0.480 4.666 4.340 -0.256 0.000 0.284 106 L C -0.060 176.789 176.870 -0.036 0.000 1.013 106 L CA -0.389 54.533 54.840 0.138 0.000 0.819 106 L CB 1.709 43.815 42.059 0.079 0.000 1.227 106 L HN 0.595 nan 8.230 nan 0.000 0.417 107 E N 3.659 123.638 120.200 -0.368 0.000 2.227 107 E HA 0.430 4.626 4.350 -0.256 0.000 0.282 107 E C -1.069 175.247 176.600 -0.474 0.000 1.015 107 E CA -0.647 55.190 56.400 -0.938 0.000 0.823 107 E CB 1.178 30.105 29.700 -1.289 0.000 1.081 107 E HN 0.488 nan 8.360 nan 0.000 0.396 108 L N 4.152 125.117 121.223 -0.431 0.000 2.350 108 L HA 0.110 4.296 4.340 -0.256 0.000 0.275 108 L C 1.487 178.231 176.870 -0.211 0.000 1.099 108 L CA -0.760 53.941 54.840 -0.231 0.000 0.808 108 L CB 0.846 42.810 42.059 -0.158 0.000 1.149 108 L HN 0.709 nan 8.230 nan 0.000 0.442 109 D N 1.027 121.346 120.400 -0.135 0.000 2.092 109 D HA -0.188 4.299 4.640 -0.256 0.000 0.193 109 D C 0.547 176.791 176.300 -0.093 0.000 0.994 109 D CA 1.264 55.200 54.000 -0.105 0.000 0.828 109 D CB 0.100 40.859 40.800 -0.069 0.000 0.963 109 D HN 0.477 nan 8.370 nan 0.000 0.450 110 E N 0.240 120.395 120.200 -0.076 0.000 2.199 110 E HA 0.443 4.639 4.350 -0.256 0.000 0.269 110 E C -2.698 173.869 176.600 -0.055 0.000 0.899 110 E CA -2.959 53.408 56.400 -0.055 0.000 0.772 110 E CB 2.038 31.716 29.700 -0.036 0.000 1.155 110 E HN -0.154 nan 8.360 nan 0.000 0.408 111 P HA 0.002 nan 4.420 nan 0.000 0.266 111 P C -0.522 176.772 177.300 -0.011 0.000 1.195 111 P CA 0.225 63.309 63.100 -0.027 0.000 0.768 111 P CB 0.379 32.074 31.700 -0.009 0.000 0.838 112 L N 2.193 123.417 121.223 0.001 0.000 2.461 112 L HA 0.127 4.313 4.340 -0.256 0.000 0.272 112 L C 0.221 177.106 176.870 0.025 0.000 1.197 112 L CA -0.361 54.489 54.840 0.017 0.000 0.836 112 L CB 0.368 42.448 42.059 0.034 0.000 1.105 112 L HN 0.105 nan 8.230 nan 0.000 0.477 113 V N 4.443 124.374 119.914 0.028 0.000 2.383 113 V HA 0.259 4.225 4.120 -0.256 0.000 0.275 113 V C 0.326 176.446 176.094 0.044 0.000 1.036 113 V CA -0.472 61.846 62.300 0.031 0.000 0.889 113 V CB 1.158 32.997 31.823 0.026 0.000 0.985 113 V HN 0.448 nan 8.190 nan 0.000 0.459 114 L N 6.154 127.403 121.223 0.043 0.000 2.371 114 L HA 0.552 4.739 4.340 -0.256 0.000 0.272 114 L C 0.148 177.047 176.870 0.049 0.000 1.124 114 L CA -0.076 54.794 54.840 0.051 0.000 0.816 114 L CB 1.016 43.102 42.059 0.045 0.000 1.129 114 L HN 0.947 nan 8.230 nan 0.000 0.448 115 N N -0.813 117.921 118.700 0.058 0.000 3.308 115 N HA 0.144 4.730 4.740 -0.256 0.000 0.276 115 N C -0.093 175.419 175.510 0.004 0.000 1.533 115 N CA -0.741 52.340 53.050 0.051 0.000 0.878 115 N CB 0.618 39.169 38.487 0.107 0.000 1.566 115 N HN 0.201 nan 8.380 nan 0.000 0.546 116 S N -1.238 114.411 115.700 -0.085 0.000 2.440 116 S HA -0.092 4.224 4.470 -0.256 0.000 0.238 116 S C 0.672 175.007 174.600 -0.442 0.000 1.010 116 S CA 1.246 59.267 58.200 -0.299 0.000 0.972 116 S CB -0.689 62.231 63.200 -0.466 0.000 0.774 116 S HN 0.542 nan 8.310 nan 0.000 0.501 117 Y N -0.100 120.177 120.300 -0.038 0.000 2.509 117 Y HA 0.302 4.697 4.550 -0.257 0.000 0.270 117 Y C 0.554 176.441 175.900 -0.022 0.000 1.103 117 Y CA -0.114 57.960 58.100 -0.043 0.000 1.278 117 Y CB 0.494 38.940 38.460 -0.023 0.000 1.087 117 Y HN -0.031 nan 8.280 nan 0.000 0.542 118 V N 1.265 121.257 119.914 0.130 0.000 2.289 118 V HA 0.347 4.313 4.120 -0.256 0.000 0.272 118 V C -0.512 175.637 176.094 0.091 0.000 1.026 118 V CA -0.448 61.915 62.300 0.106 0.000 0.807 118 V CB 0.706 32.591 31.823 0.104 0.000 1.044 118 V HN 0.054 nan 8.190 nan 0.000 0.443 119 T N 5.924 120.546 114.554 0.113 0.000 2.886 119 T HA 0.517 4.713 4.350 -0.256 0.000 0.292 119 T C -2.814 172.033 174.700 0.244 0.000 1.012 119 T CA -1.467 60.720 62.100 0.146 0.000 0.982 119 T CB 2.629 71.582 68.868 0.141 0.000 1.018 119 T HN 0.236 nan 8.240 nan 0.000 0.451 120 P HA 0.293 nan 4.420 nan 0.000 0.271 120 P C -0.479 176.875 177.300 0.090 0.000 1.233 120 P CA -0.694 62.493 63.100 0.145 0.000 0.789 120 P CB 0.462 32.199 31.700 0.061 0.000 0.951 121 I N 1.527 122.081 120.570 -0.027 0.000 2.440 121 I HA 0.152 4.168 4.170 -0.256 0.000 0.294 121 I C -0.480 175.445 176.117 -0.320 0.000 0.995 121 I CA -0.634 60.425 61.300 -0.400 0.000 1.306 121 I CB 0.286 38.010 38.000 -0.459 0.000 1.407 121 I HN 0.364 nan 8.210 nan 0.000 0.501 122 C N 7.144 126.131 119.300 -0.522 0.000 2.605 122 C HA 0.436 4.742 4.460 -0.256 0.000 0.404 122 C C 0.350 175.228 174.990 -0.186 0.000 1.284 122 C CA -0.608 58.116 59.018 -0.489 0.000 2.199 122 C CB -0.660 26.376 27.740 -1.172 0.000 2.647 122 C HN 0.506 nan 8.230 nan 0.000 0.604 123 I N 2.560 123.160 120.570 0.050 0.000 2.439 123 I HA 0.402 4.418 4.170 -0.256 0.000 0.283 123 I C 0.690 176.989 176.117 0.304 0.000 1.023 123 I CA 0.033 61.462 61.300 0.215 0.000 1.100 123 I CB 0.951 39.024 38.000 0.121 0.000 1.238 123 I HN 0.835 nan 8.210 nan 0.000 0.445 124 A N 4.725 127.797 122.820 0.420 0.000 2.261 124 A HA 0.296 4.462 4.320 -0.256 0.000 0.275 124 A C -0.012 177.635 177.584 0.105 0.000 1.246 124 A CA -0.190 51.974 52.037 0.212 0.000 0.810 124 A CB 0.176 19.181 19.000 0.007 0.000 1.168 124 A HN 0.774 nan 8.150 nan 0.000 0.506 125 D N -1.035 119.394 120.400 0.049 0.000 2.414 125 D HA 0.095 4.581 4.640 -0.256 0.000 0.259 125 D C 0.963 177.268 176.300 0.008 0.000 1.269 125 D CA -0.011 54.013 54.000 0.040 0.000 1.028 125 D CB 0.313 41.138 40.800 0.042 0.000 1.093 125 D HN 0.532 nan 8.370 nan 0.000 0.545 126 K N -0.537 119.864 120.400 0.001 0.000 2.032 126 K HA -0.278 3.888 4.320 -0.256 0.000 0.209 126 K C 1.842 178.387 176.600 -0.092 0.000 1.048 126 K CA 1.769 58.039 56.287 -0.029 0.000 0.927 126 K CB -0.098 32.388 32.500 -0.023 0.000 0.712 126 K HN 0.616 nan 8.250 nan 0.000 0.441 127 E N -0.339 119.795 120.200 -0.110 0.000 2.015 127 E HA -0.181 4.015 4.350 -0.256 0.000 0.191 127 E C -0.042 176.333 176.600 -0.376 0.000 0.991 127 E CA 0.820 57.091 56.400 -0.216 0.000 0.802 127 E CB -0.137 29.436 29.700 -0.212 0.000 0.759 127 E HN 0.306 nan 8.360 nan 0.000 0.447 128 Y N 0.906 120.953 120.300 -0.422 0.000 2.601 128 Y HA 0.047 4.443 4.550 -0.257 0.000 0.350 128 Y C 0.886 176.155 175.900 -1.052 0.000 1.230 128 Y CA 0.879 58.468 58.100 -0.853 0.000 1.733 128 Y CB -0.336 37.564 38.460 -0.934 0.000 1.497 128 Y HN 0.219 nan 8.280 nan 0.000 0.472 129 I N -1.133 119.227 120.570 -0.350 0.000 4.431 129 I HA -0.535 3.481 4.170 -0.256 0.000 0.062 129 I C 1.278 177.261 176.117 -0.223 0.000 0.596 129 I CA 0.984 62.111 61.300 -0.290 0.000 1.045 129 I CB -1.099 36.610 38.000 -0.486 0.000 0.935 129 I HN 0.291 nan 8.210 nan 0.000 0.166 130 F N 0.776 120.426 119.950 -0.500 0.000 2.216 130 F HA -0.116 4.256 4.527 -0.257 0.000 0.300 130 F C 2.363 177.858 175.800 -0.508 0.000 1.085 130 F CA 1.736 59.194 58.000 -0.904 0.000 1.326 130 F CB -0.675 37.930 39.000 -0.658 0.000 1.027 130 F HN 0.192 nan 8.300 nan 0.000 0.497 131 L N 0.201 121.341 121.223 -0.139 0.000 2.046 131 L HA -0.227 3.959 4.340 -0.256 0.000 0.208 131 L C 2.280 179.082 176.870 -0.114 0.000 1.077 131 L CA 1.676 56.404 54.840 -0.187 0.000 0.747 131 L CB -0.441 41.406 42.059 -0.353 0.000 0.896 131 L HN 0.117 nan 8.230 nan 0.000 0.432 132 K N -0.787 119.583 120.400 -0.051 0.000 2.442 132 K HA -0.148 4.018 4.320 -0.256 0.000 0.198 132 K C 1.796 178.519 176.600 0.205 0.000 1.042 132 K CA 0.541 56.850 56.287 0.035 0.000 0.958 132 K CB -0.053 32.460 32.500 0.021 0.000 0.766 132 K HN 0.186 nan 8.250 nan 0.000 0.474 133 F N 0.616 120.561 119.950 -0.008 0.000 2.236 133 F HA -0.162 4.212 4.527 -0.256 0.000 0.302 133 F C 1.978 177.760 175.800 -0.029 0.000 1.073 133 F CA 1.554 59.556 58.000 0.003 0.000 1.336 133 F CB -0.697 38.323 39.000 0.033 0.000 1.040 133 F HN 0.327 nan 8.300 nan 0.000 0.507 134 G N -1.230 107.654 108.800 0.139 0.000 2.179 134 G HA2 -0.166 3.640 3.960 -0.256 0.000 0.220 134 G HA3 -0.166 3.640 3.960 -0.256 0.000 0.220 134 G C 0.335 175.232 174.900 -0.006 0.000 0.990 134 G CA 0.199 45.316 45.100 0.027 0.000 0.646 134 G HN 0.534 nan 8.290 nan 0.000 0.517 135 S N -0.565 115.143 115.700 0.014 0.000 2.603 135 S HA 0.717 5.033 4.470 -0.256 0.000 0.274 135 S C -0.115 174.403 174.600 -0.136 0.000 1.168 135 S CA 0.695 58.849 58.200 -0.076 0.000 0.963 135 S CB 1.235 64.381 63.200 -0.091 0.000 1.078 135 S HN 1.715 nan 8.310 nan 0.000 0.477 136 G N 2.624 111.262 108.800 -0.270 0.000 2.612 136 G HA2 0.628 4.434 3.960 -0.256 0.000 0.298 136 G HA3 0.628 4.434 3.960 -0.256 0.000 0.298 136 G C -2.022 172.562 174.900 -0.526 0.000 1.336 136 G CA -0.521 44.279 45.100 -0.501 0.000 0.953 136 G HN 0.584 nan 8.290 nan 0.000 0.482 137 Y N 0.408 120.618 120.300 -0.150 0.000 2.327 137 Y HA 0.475 4.871 4.550 -0.257 0.000 0.336 137 Y C 0.554 176.422 175.900 -0.053 0.000 1.035 137 Y CA -0.484 57.640 58.100 0.040 0.000 1.165 137 Y CB 1.778 40.419 38.460 0.302 0.000 1.181 137 Y HN 0.231 nan 8.280 nan 0.000 0.494 138 V N 3.703 123.672 119.914 0.092 0.000 2.630 138 V HA 0.702 4.669 4.120 -0.256 0.000 0.305 138 V C -0.440 175.643 176.094 -0.018 0.000 1.046 138 V CA -0.496 61.850 62.300 0.075 0.000 0.934 138 V CB 1.918 33.830 31.823 0.148 0.000 1.003 138 V HN 0.896 nan 8.190 nan 0.000 0.451 139 S N 2.257 117.903 115.700 -0.090 0.000 2.570 139 S HA 0.993 5.309 4.470 -0.256 0.000 0.270 139 S C -0.517 173.951 174.600 -0.221 0.000 1.149 139 S CA -0.144 57.894 58.200 -0.269 0.000 0.837 139 S CB 2.110 64.932 63.200 -0.631 0.000 1.124 139 S HN 1.674 nan 8.310 nan 0.000 0.465 140 G N -0.222 108.372 108.800 -0.344 0.000 2.316 140 G HA2 0.378 4.184 3.960 -0.256 0.000 0.296 140 G HA3 0.378 4.184 3.960 -0.256 0.000 0.296 140 G C -1.307 173.376 174.900 -0.360 0.000 1.399 140 G CA -0.789 44.136 45.100 -0.292 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.565 141 W N 1.277 122.547 121.300 -0.049 0.000 3.223 141 W HA 0.370 4.875 4.660 -0.259 0.000 0.389 141 W C 1.159 177.655 176.519 -0.038 0.000 1.118 141 W CA -0.035 57.280 57.345 -0.051 0.000 1.902 141 W CB 0.690 30.118 29.460 -0.054 0.000 1.094 141 W HN 0.814 nan 8.180 nan 0.000 0.666 142 G N 1.186 110.059 108.800 0.121 0.000 2.570 142 G HA2 0.155 3.961 3.960 -0.256 0.000 0.276 142 G HA3 0.155 3.961 3.960 -0.256 0.000 0.276 142 G C 0.265 175.193 174.900 0.047 0.000 1.346 142 G CA -0.651 44.501 45.100 0.086 0.000 1.034 142 G HN -0.008 nan 8.290 nan 0.000 0.512 143 R N -1.284 119.241 120.500 0.042 0.000 2.640 143 R HA 0.100 4.286 4.340 -0.256 0.000 0.270 143 R C 1.371 177.642 176.300 -0.047 0.000 1.024 143 R CA 0.395 56.507 56.100 0.021 0.000 1.085 143 R CB 0.781 31.111 30.300 0.050 0.000 0.963 143 R HN 0.385 nan 8.270 nan 0.000 0.426 144 V N -0.528 119.298 119.914 -0.147 0.000 3.661 144 V HA 0.284 4.250 4.120 -0.256 0.000 0.271 144 V C 0.128 175.852 176.094 -0.616 0.000 1.315 144 V CA 0.441 62.505 62.300 -0.393 0.000 1.072 144 V CB -0.194 31.299 31.823 -0.550 0.000 0.830 144 V HN 0.396 nan 8.190 nan 0.000 0.443 148 K N 0.567 120.973 120.400 0.009 0.000 2.764 148 K HA 0.523 4.689 4.320 -0.256 0.000 0.239 148 K C -0.451 176.182 176.600 0.054 0.000 1.048 148 K CA 0.191 56.448 56.287 -0.051 0.000 1.057 148 K CB 0.843 33.250 32.500 -0.155 0.000 1.251 148 K HN 0.393 nan 8.250 nan 0.000 0.524 149 G N 3.324 112.192 108.800 0.114 0.000 2.938 149 G HA2 0.233 4.039 3.960 -0.256 0.000 0.144 149 G HA3 0.233 4.039 3.960 -0.256 0.000 0.144 149 G C -0.902 174.081 174.900 0.138 0.000 1.366 149 G CA -0.415 44.775 45.100 0.150 0.000 0.852 149 G HN 0.505 nan 8.290 nan 0.000 0.638 150 R N -0.156 120.450 120.500 0.176 0.000 2.634 150 R HA 0.682 4.868 4.340 -0.256 0.000 0.263 150 R C -1.298 175.056 176.300 0.091 0.000 1.060 150 R CA -0.525 55.650 56.100 0.125 0.000 0.898 150 R CB 1.119 31.503 30.300 0.140 0.000 1.253 150 R HN 0.214 nan 8.270 nan 0.000 0.461 151 S N 0.375 116.119 115.700 0.074 0.000 2.645 151 S HA 0.621 4.937 4.470 -0.256 0.000 0.266 151 S C -0.109 174.533 174.600 0.071 0.000 1.258 151 S CA -0.199 58.043 58.200 0.070 0.000 0.990 151 S CB 1.252 64.500 63.200 0.080 0.000 0.967 151 S HN 0.683 nan 8.310 nan 0.000 0.556 152 A N 0.946 123.827 122.820 0.102 0.000 2.306 152 A HA 0.587 4.753 4.320 -0.256 0.000 0.314 152 A C 0.824 178.523 177.584 0.192 0.000 1.164 152 A CA -0.597 51.506 52.037 0.110 0.000 0.822 152 A CB 0.161 19.204 19.000 0.073 0.000 1.130 152 A HN 0.843 nan 8.150 nan 0.000 0.496 153 L N 2.155 123.453 121.223 0.125 0.000 2.071 153 L HA 0.032 4.218 4.340 -0.256 0.000 0.201 153 L C 0.486 177.464 176.870 0.180 0.000 1.076 153 L CA 0.854 55.761 54.840 0.112 0.000 0.755 153 L CB -0.430 41.660 42.059 0.052 0.000 0.915 153 L HN 0.460 nan 8.230 nan 0.000 0.445 154 V N 1.083 121.046 119.914 0.081 0.000 2.644 154 V HA 0.106 4.073 4.120 -0.256 0.000 0.295 154 V C 0.134 176.151 176.094 -0.128 0.000 1.053 154 V CA -0.816 61.451 62.300 -0.055 0.000 0.987 154 V CB 1.894 33.627 31.823 -0.149 0.000 1.006 154 V HN 0.061 nan 8.190 nan 0.000 0.472 155 L N 5.300 126.326 121.223 -0.329 0.000 2.534 155 L HA 0.151 4.337 4.340 -0.256 0.000 0.271 155 L C 0.269 176.902 176.870 -0.396 0.000 1.178 155 L CA 0.738 55.109 54.840 -0.782 0.000 0.907 155 L CB 0.112 41.713 42.059 -0.764 0.000 1.164 155 L HN 0.619 nan 8.230 nan 0.000 0.482 156 Q N 4.913 124.474 119.800 -0.398 0.000 2.227 156 Q HA 0.388 4.574 4.340 -0.256 0.000 0.245 156 Q C -1.030 174.882 176.000 -0.146 0.000 0.926 156 Q CA -0.147 55.538 55.803 -0.196 0.000 0.895 156 Q CB 1.831 30.457 28.738 -0.187 0.000 1.230 156 Q HN 0.728 nan 8.270 nan 0.000 0.450 157 Y N -0.676 119.505 120.300 -0.198 0.000 2.625 157 Y HA 0.799 5.195 4.550 -0.257 0.000 0.338 157 Y C -1.880 174.009 175.900 -0.018 0.000 1.123 157 Y CA -1.443 56.539 58.100 -0.197 0.000 1.046 157 Y CB 1.414 39.686 38.460 -0.313 0.000 1.299 157 Y HN 0.460 nan 8.280 nan 0.000 0.464 158 L N 2.327 123.569 121.223 0.031 0.000 2.549 158 L HA 0.547 4.733 4.340 -0.256 0.000 0.259 158 L C -1.537 175.425 176.870 0.153 0.000 0.934 158 L CA -0.772 54.078 54.840 0.017 0.000 0.865 158 L CB 2.485 44.570 42.059 0.043 0.000 1.352 158 L HN 0.904 nan 8.230 nan 0.000 0.410 159 R N 3.877 124.448 120.500 0.119 0.000 2.204 159 R HA 0.683 4.869 4.340 -0.256 0.000 0.341 159 R C -1.176 175.100 176.300 -0.039 0.000 1.035 159 R CA -0.503 55.545 56.100 -0.087 0.000 0.887 159 R CB 0.734 30.932 30.300 -0.170 0.000 1.114 159 R HN 0.600 nan 8.270 nan 0.000 0.473 160 V N 2.799 122.627 119.914 -0.144 0.000 2.483 160 V HA 0.666 4.632 4.120 -0.256 0.000 0.295 160 V C -2.368 173.564 176.094 -0.270 0.000 1.035 160 V CA -2.515 59.629 62.300 -0.260 0.000 0.896 160 V CB 1.384 33.109 31.823 -0.164 0.000 0.986 160 V HN 0.657 nan 8.190 nan 0.000 0.447 161 P HA 0.330 nan 4.420 nan 0.000 0.284 161 P C -0.489 176.708 177.300 -0.172 0.000 1.253 161 P CA -0.605 62.348 63.100 -0.245 0.000 0.800 161 P CB 1.707 33.242 31.700 -0.276 0.000 0.961 162 L N 4.105 125.270 121.223 -0.097 0.000 2.513 162 L HA 0.067 4.253 4.340 -0.256 0.000 0.272 162 L C -0.371 176.440 176.870 -0.099 0.000 1.187 162 L CA 0.331 55.127 54.840 -0.074 0.000 0.895 162 L CB 0.202 42.209 42.059 -0.086 0.000 1.147 162 L HN 0.103 nan 8.230 nan 0.000 0.483 163 V N 4.632 124.475 119.914 -0.117 0.000 2.567 163 V HA 0.199 4.165 4.120 -0.256 0.000 0.289 163 V C 0.056 176.070 176.094 -0.134 0.000 1.049 163 V CA -0.754 61.425 62.300 -0.201 0.000 0.969 163 V CB 1.544 33.050 31.823 -0.529 0.000 0.995 163 V HN 0.878 nan 8.190 nan 0.000 0.471 164 D N 2.726 123.059 120.400 -0.112 0.000 2.400 164 D HA 0.045 4.531 4.640 -0.256 0.000 0.238 164 D C 1.219 177.475 176.300 -0.073 0.000 1.157 164 D CA 0.131 54.088 54.000 -0.071 0.000 0.889 164 D CB 0.765 41.538 40.800 -0.046 0.000 1.199 164 D HN 0.508 nan 8.370 nan 0.000 0.436 165 R N 2.573 123.051 120.500 -0.038 0.000 2.066 165 R HA -0.102 4.084 4.340 -0.256 0.000 0.232 165 R C 1.960 178.248 176.300 -0.020 0.000 1.131 165 R CA 1.477 57.566 56.100 -0.018 0.000 0.955 165 R CB -0.466 29.832 30.300 -0.004 0.000 0.851 165 R HN 0.563 nan 8.270 nan 0.000 0.432 166 A N 0.095 122.902 122.820 -0.022 0.000 1.908 166 A HA -0.160 4.006 4.320 -0.256 0.000 0.218 166 A C 2.178 179.748 177.584 -0.023 0.000 1.181 166 A CA 2.149 54.175 52.037 -0.019 0.000 0.627 166 A CB -1.071 17.919 19.000 -0.017 0.000 0.818 166 A HN 0.509 nan 8.150 nan 0.000 0.445 167 T N -1.183 113.345 114.554 -0.044 0.000 2.759 167 T HA -0.212 3.984 4.350 -0.256 0.000 0.269 167 T C 1.927 176.602 174.700 -0.042 0.000 1.042 167 T CA 1.463 63.523 62.100 -0.066 0.000 1.140 167 T CB -0.796 67.992 68.868 -0.133 0.000 0.864 167 T HN 0.618 nan 8.240 nan 0.000 0.455 168 c N 0.740 119.304 118.600 -0.059 0.000 2.466 168 c HA 0.163 4.580 4.570 -0.256 0.000 0.278 168 c C 2.626 176.751 174.090 0.059 0.000 1.288 168 c CA 0.118 56.449 56.329 0.003 0.000 1.722 168 c CB -1.500 40.992 42.510 -0.029 0.000 2.017 168 c HN 0.538 nan 8.230 nan 0.000 0.488 169 L N 0.436 121.677 121.223 0.030 0.000 2.079 169 L HA -0.143 4.043 4.340 -0.256 0.000 0.210 169 L C 2.936 179.823 176.870 0.027 0.000 1.081 169 L CA 1.576 56.434 54.840 0.031 0.000 0.752 169 L CB -0.648 41.416 42.059 0.009 0.000 0.896 169 L HN 0.337 nan 8.230 nan 0.000 0.433 170 R N -0.240 120.272 120.500 0.021 0.000 2.127 170 R HA -0.148 4.038 4.340 -0.256 0.000 0.238 170 R C 2.515 178.829 176.300 0.023 0.000 1.134 170 R CA 1.604 57.712 56.100 0.013 0.000 0.975 170 R CB -0.438 29.866 30.300 0.006 0.000 0.865 170 R HN 0.497 nan 8.270 nan 0.000 0.447 171 S N -0.743 114.997 115.700 0.066 0.000 2.453 171 S HA -0.059 4.257 4.470 -0.256 0.000 0.231 171 S C 0.999 175.618 174.600 0.033 0.000 1.005 171 S CA 0.754 58.993 58.200 0.066 0.000 0.949 171 S CB 0.193 63.500 63.200 0.178 0.000 0.774 171 S HN 0.165 nan 8.310 nan 0.000 0.510 172 T N 0.870 115.449 114.554 0.042 0.000 2.900 172 T HA 0.457 4.653 4.350 -0.256 0.000 0.295 172 T C 0.400 175.049 174.700 -0.085 0.000 1.044 172 T CA -0.853 61.266 62.100 0.031 0.000 0.995 172 T CB 1.763 70.759 68.868 0.214 0.000 1.072 172 T HN 0.358 nan 8.240 nan 0.000 0.473 173 K N 2.396 122.603 120.400 -0.322 0.000 2.400 173 K HA 0.154 4.320 4.320 -0.256 0.000 0.194 173 K C -0.236 176.148 176.600 -0.359 0.000 1.033 173 K CA 0.193 56.252 56.287 -0.381 0.000 1.021 173 K CB -0.018 32.194 32.500 -0.480 0.000 0.808 173 K HN 0.372 nan 8.250 nan 0.000 0.505 174 F N 2.289 122.315 119.950 0.126 0.000 2.362 174 F HA 0.225 4.602 4.527 -0.251 0.000 0.311 174 F C 0.618 176.505 175.800 0.144 0.000 1.161 174 F CA -0.838 57.249 58.000 0.145 0.000 1.085 174 F CB 0.487 39.627 39.000 0.235 0.000 1.311 174 F HN -0.264 nan 8.300 nan 0.000 0.524 175 T N 3.702 118.454 114.554 0.330 0.000 2.738 175 T HA 0.410 4.606 4.350 -0.256 0.000 0.298 175 T C -0.188 174.638 174.700 0.210 0.000 0.962 175 T CA -0.367 61.792 62.100 0.098 0.000 0.972 175 T CB 0.034 68.849 68.868 -0.087 0.000 0.928 175 T HN 0.124 nan 8.240 nan 0.000 0.474 176 I N 4.326 124.987 120.570 0.152 0.000 2.312 176 I HA 0.297 4.313 4.170 -0.256 0.000 0.291 176 I C 0.043 176.195 176.117 0.058 0.000 1.031 176 I CA -1.043 60.404 61.300 0.246 0.000 1.293 176 I CB -0.350 37.761 38.000 0.185 0.000 1.403 176 I HN 0.565 nan 8.210 nan 0.000 0.484 177 Y N 5.049 125.431 120.300 0.137 0.000 2.340 177 Y HA 0.121 4.530 4.550 -0.235 0.000 0.327 177 Y C 1.835 177.767 175.900 0.053 0.000 1.321 177 Y CA -0.343 57.798 58.100 0.069 0.000 1.433 177 Y CB 0.519 38.992 38.460 0.023 0.000 1.373 177 Y HN 0.581 nan 8.280 nan 0.000 0.538 178 N N -0.017 118.795 118.700 0.187 0.000 2.453 178 N HA -0.148 4.438 4.740 -0.256 0.000 0.183 178 N C 0.034 175.593 175.510 0.081 0.000 1.041 178 N CA 1.219 54.331 53.050 0.102 0.000 0.900 178 N CB -0.812 37.713 38.487 0.063 0.000 0.961 178 N HN 0.645 nan 8.380 nan 0.000 0.443 179 N N -0.869 117.880 118.700 0.081 0.000 2.449 179 N HA 0.154 4.740 4.740 -0.256 0.000 0.191 179 N C -0.228 175.369 175.510 0.145 0.000 1.161 179 N CA 0.226 53.299 53.050 0.038 0.000 0.863 179 N CB 0.071 38.503 38.487 -0.093 0.000 0.980 179 N HN 0.255 nan 8.380 nan 0.000 0.458 180 M N 0.213 119.919 119.600 0.177 0.000 2.591 180 M HA 0.440 4.766 4.480 -0.256 0.000 0.306 180 M C -1.093 175.332 176.300 0.209 0.000 1.190 180 M CA -1.134 54.266 55.300 0.167 0.000 0.889 180 M CB 1.994 34.718 32.600 0.207 0.000 1.728 180 M HN -0.077 nan 8.290 nan 0.000 0.458 181 F N -0.875 119.112 119.950 0.062 0.000 2.664 181 F HA 0.931 5.307 4.527 -0.252 0.000 0.329 181 F C -1.395 174.422 175.800 0.028 0.000 1.090 181 F CA -1.265 56.742 58.000 0.010 0.000 0.978 181 F CB 0.981 39.950 39.000 -0.050 0.000 1.378 181 F HN 0.522 nan 8.300 nan 0.000 0.495 182 c N 1.587 120.294 118.600 0.178 0.000 2.507 182 c HA 0.964 5.380 4.570 -0.256 0.000 0.319 182 c C -0.250 173.922 174.090 0.138 0.000 1.208 182 c CA -0.558 55.811 56.329 0.066 0.000 1.619 182 c CB 0.547 43.044 42.510 -0.021 0.000 2.230 182 c HN 1.098 nan 8.230 nan 0.000 0.492 183 A N 1.805 124.717 122.820 0.153 0.000 2.408 183 A HA 0.836 5.002 4.320 -0.256 0.000 0.295 183 A C -1.136 176.509 177.584 0.101 0.000 1.040 183 A CA -0.337 51.733 52.037 0.056 0.000 0.707 183 A CB 0.508 19.476 19.000 -0.054 0.000 1.235 183 A HN 0.658 nan 8.150 nan 0.000 0.418 184 F N 1.561 121.677 119.950 0.277 0.000 2.385 184 F HA 0.402 4.775 4.527 -0.256 0.000 0.336 184 F C 1.495 177.526 175.800 0.384 0.000 1.100 184 F CA -0.241 57.889 58.000 0.217 0.000 1.116 184 F CB 0.857 39.908 39.000 0.085 0.000 1.166 184 F HN 0.705 nan 8.300 nan 0.000 0.511 185 H N 0.669 119.982 119.070 0.405 0.000 2.353 185 H HA -0.080 4.322 4.556 -0.256 0.000 0.300 185 H C 0.743 176.143 175.328 0.120 0.000 1.090 185 H CA 1.455 57.687 56.048 0.306 0.000 1.327 185 H CB -0.090 29.819 29.762 0.245 0.000 1.383 185 H HN 0.626 nan 8.280 nan 0.000 0.508 186 E N 0.560 120.912 120.200 0.253 0.000 2.349 186 E HA 0.291 4.487 4.350 -0.256 0.000 0.201 186 E C 0.196 176.840 176.600 0.073 0.000 1.087 186 E CA 0.051 56.522 56.400 0.119 0.000 1.128 186 E CB 0.161 29.914 29.700 0.088 0.000 1.188 186 E HN 0.432 nan 8.360 nan 0.000 0.445 187 G N 2.819 111.677 108.800 0.097 0.000 3.255 187 G HA2 -0.332 3.474 3.960 -0.256 0.000 0.673 187 G HA3 -0.332 3.474 3.960 -0.256 0.000 0.673 187 G C -0.322 174.596 174.900 0.030 0.000 0.995 187 G CA -0.292 44.842 45.100 0.056 0.000 0.988 187 G HN 0.425 nan 8.290 nan 0.000 0.540 188 R N 0.732 121.235 120.500 0.004 0.000 1.455 188 R HA -0.095 4.091 4.340 -0.256 0.000 0.377 188 R C -0.363 176.083 176.300 0.243 0.000 1.322 188 R CA 1.509 57.639 56.100 0.050 0.000 1.342 188 R CB -0.308 29.913 30.300 -0.131 0.000 3.714 188 R HN 1.029 nan 8.270 nan 0.000 0.468 189 D N -0.183 120.314 120.400 0.162 0.000 2.671 189 D HA 0.244 4.730 4.640 -0.256 0.000 0.273 189 D C -0.678 175.687 176.300 0.108 0.000 1.264 189 D CA 0.077 54.175 54.000 0.164 0.000 0.788 189 D CB 1.379 42.248 40.800 0.114 0.000 1.324 189 D HN 0.380 nan 8.370 nan 0.000 0.424 190 S N -0.379 115.391 115.700 0.116 0.000 2.608 190 S HA 0.664 4.980 4.470 -0.256 0.000 0.261 190 S C 0.235 174.851 174.600 0.027 0.000 1.314 190 S CA -0.435 57.806 58.200 0.070 0.000 0.992 190 S CB 1.260 64.513 63.200 0.089 0.000 0.935 190 S HN 0.666 nan 8.310 nan 0.000 0.564 191 c N -0.486 118.125 118.600 0.018 0.000 3.293 191 c HA 0.451 4.867 4.570 -0.256 0.000 0.362 191 c C -0.873 173.238 174.090 0.035 0.000 1.539 191 c CA -0.583 55.763 56.329 0.029 0.000 1.201 191 c CB 1.251 43.790 42.510 0.049 0.000 1.770 191 c HN 1.047 nan 8.230 nan 0.000 0.440 192 Q N 0.471 120.301 119.800 0.051 0.000 2.286 192 Q HA 0.381 4.567 4.340 -0.256 0.000 0.290 192 Q C 1.096 177.146 176.000 0.084 0.000 1.049 192 Q CA 1.798 57.642 55.803 0.068 0.000 0.923 192 Q CB 0.290 29.067 28.738 0.066 0.000 1.183 192 Q HN 1.552 nan 8.270 nan 0.000 0.383 193 G N 3.972 112.838 108.800 0.111 0.000 2.254 193 G HA2 -0.230 3.576 3.960 -0.256 0.000 0.225 193 G HA3 -0.230 3.576 3.960 -0.256 0.000 0.225 193 G C 0.441 175.396 174.900 0.091 0.000 1.003 193 G CA 0.243 45.410 45.100 0.112 0.000 0.622 193 G HN 0.745 nan 8.290 nan 0.000 0.507 194 D N 1.275 121.719 120.400 0.074 0.000 2.317 194 D HA 0.151 4.637 4.640 -0.256 0.000 0.211 194 D C 1.415 177.750 176.300 0.057 0.000 0.966 194 D CA 0.871 54.905 54.000 0.057 0.000 0.876 194 D CB -0.085 40.736 40.800 0.035 0.000 0.927 194 D HN 0.387 nan 8.370 nan 0.000 0.519 195 S N -0.336 115.411 115.700 0.077 0.000 2.642 195 S HA 0.220 4.536 4.470 -0.256 0.000 0.308 195 S C 1.576 176.183 174.600 0.012 0.000 1.255 195 S CA 0.883 59.137 58.200 0.089 0.000 1.057 195 S CB 0.620 63.972 63.200 0.253 0.000 0.785 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.398 111.203 108.800 0.008 0.000 2.217 196 G HA2 -0.189 3.617 3.960 -0.256 0.000 0.246 196 G HA3 -0.189 3.617 3.960 -0.256 0.000 0.246 196 G C 0.432 175.371 174.900 0.065 0.000 0.990 196 G CA -0.051 45.050 45.100 0.001 0.000 0.627 196 G HN 1.151 nan 8.290 nan 0.000 0.522 197 G N 0.870 109.720 108.800 0.083 0.000 2.636 197 G HA2 0.556 4.363 3.960 -0.256 0.000 0.246 197 G HA3 0.556 4.363 3.960 -0.256 0.000 0.246 197 G C -1.847 173.158 174.900 0.174 0.000 1.216 197 G CA -0.137 45.033 45.100 0.116 0.000 0.854 197 G HN 0.356 nan 8.290 nan 0.000 0.572 198 P HA 0.134 nan 4.420 nan 0.000 0.282 198 P C -0.926 176.546 177.300 0.286 0.000 1.249 198 P CA -0.297 62.956 63.100 0.255 0.000 0.806 198 P CB 1.269 33.146 31.700 0.295 0.000 0.984 199 H N 3.045 122.245 119.070 0.215 0.000 2.581 199 H HA 0.387 4.791 4.556 -0.255 0.000 0.308 199 H C -0.906 174.524 175.328 0.170 0.000 1.040 199 H CA -0.587 55.564 56.048 0.171 0.000 1.231 199 H CB 0.864 30.710 29.762 0.140 0.000 1.396 199 H HN 0.212 nan 8.280 nan 0.000 0.467 200 V N 3.108 123.027 119.914 0.009 0.000 2.769 200 V HA 0.633 4.599 4.120 -0.256 0.000 0.312 200 V C -0.267 175.835 176.094 0.014 0.000 1.058 200 V CA -0.665 61.675 62.300 0.067 0.000 0.952 200 V CB 1.869 33.741 31.823 0.081 0.000 1.019 200 V HN 0.726 nan 8.190 nan 0.000 0.445 201 T N 3.095 117.686 114.554 0.061 0.000 2.786 201 T HA 0.423 4.620 4.350 -0.256 0.000 0.283 201 T C -0.486 174.238 174.700 0.041 0.000 0.992 201 T CA -0.182 61.944 62.100 0.045 0.000 0.954 201 T CB 1.209 70.061 68.868 -0.026 0.000 0.934 201 T HN 0.949 nan 8.240 nan 0.000 0.440 202 E N 2.296 122.585 120.200 0.147 0.000 2.259 202 E HA 0.461 4.657 4.350 -0.256 0.000 0.281 202 E C -1.095 175.549 176.600 0.073 0.000 1.027 202 E CA -0.549 55.917 56.400 0.110 0.000 0.838 202 E CB 0.710 30.527 29.700 0.195 0.000 1.066 202 E HN 0.337 nan 8.360 nan 0.000 0.401 203 V N 5.519 125.438 119.914 0.008 0.000 2.439 203 V HA 0.124 4.090 4.120 -0.256 0.000 0.277 203 V C -0.562 175.553 176.094 0.035 0.000 1.008 203 V CA -0.674 61.623 62.300 -0.004 0.000 0.846 203 V CB 1.120 32.736 31.823 -0.344 0.000 1.031 203 V HN 0.872 nan 8.190 nan 0.000 0.441 204 E N 3.211 123.445 120.200 0.057 0.000 2.320 204 E HA -0.282 3.914 4.350 -0.256 0.000 0.234 204 E C 1.278 177.888 176.600 0.017 0.000 1.183 204 E CA 1.001 57.423 56.400 0.037 0.000 0.713 204 E CB -1.344 28.380 29.700 0.040 0.000 1.226 204 E HN 1.597 nan 8.360 nan 0.000 0.382 205 G N -1.019 107.786 108.800 0.008 0.000 2.241 205 G HA2 -0.307 3.499 3.960 -0.256 0.000 0.244 205 G HA3 -0.307 3.499 3.960 -0.256 0.000 0.244 205 G C 0.383 175.260 174.900 -0.039 0.000 0.998 205 G CA 0.455 45.544 45.100 -0.019 0.000 0.621 205 G HN 0.333 nan 8.290 nan 0.000 0.519 206 T N 2.104 116.635 114.554 -0.039 0.000 2.756 206 T HA 0.616 4.812 4.350 -0.256 0.000 0.290 206 T C 0.144 174.745 174.700 -0.163 0.000 0.985 206 T CA 0.135 62.162 62.100 -0.122 0.000 0.955 206 T CB 1.664 70.472 68.868 -0.100 0.000 0.930 206 T HN 0.269 nan 8.240 nan 0.000 0.451 207 S N 2.820 118.326 115.700 -0.323 0.000 2.545 207 S HA 0.585 4.901 4.470 -0.256 0.000 0.275 207 S C -0.642 173.610 174.600 -0.580 0.000 1.299 207 S CA -0.470 57.515 58.200 -0.358 0.000 1.048 207 S CB 0.153 63.067 63.200 -0.476 0.000 0.938 207 S HN 0.498 nan 8.310 nan 0.000 0.496 208 F N 1.585 121.351 119.950 -0.307 0.000 2.540 208 F HA 0.420 4.793 4.527 -0.258 0.000 0.317 208 F C -0.199 175.539 175.800 -0.104 0.000 1.104 208 F CA -1.005 56.877 58.000 -0.196 0.000 0.913 208 F CB 1.238 40.176 39.000 -0.103 0.000 1.170 208 F HN 0.321 nan 8.300 nan 0.000 0.450 209 L N 3.185 124.457 121.223 0.081 0.000 2.433 209 L HA 0.237 4.423 4.340 -0.256 0.000 0.275 209 L C 0.917 177.920 176.870 0.222 0.000 1.128 209 L CA 0.732 55.644 54.840 0.120 0.000 0.875 209 L CB 0.243 42.357 42.059 0.092 0.000 1.171 209 L HN 0.833 nan 8.230 nan 0.000 0.463 210 T N 0.745 115.465 114.554 0.276 0.000 2.985 210 T HA 0.568 4.764 4.350 -0.256 0.000 0.254 210 T C 0.589 175.480 174.700 0.319 0.000 1.021 210 T CA 0.169 62.425 62.100 0.260 0.000 0.957 210 T CB 0.363 69.375 68.868 0.241 0.000 1.047 210 T HN 0.720 nan 8.240 nan 0.000 0.511 211 G N 0.856 109.912 108.800 0.426 0.000 2.623 211 G HA2 0.560 4.366 3.960 -0.256 0.000 0.290 211 G HA3 0.560 4.366 3.960 -0.256 0.000 0.290 211 G C -1.982 173.140 174.900 0.369 0.000 1.437 211 G CA -0.884 44.488 45.100 0.454 0.000 0.798 211 G HN 0.139 nan 8.290 nan 0.000 0.488 212 I N 0.911 121.656 120.570 0.292 0.000 2.441 212 I HA 0.405 4.421 4.170 -0.256 0.000 0.295 212 I C 0.382 176.630 176.117 0.218 0.000 0.994 212 I CA -1.056 60.383 61.300 0.230 0.000 1.144 212 I CB 1.481 39.567 38.000 0.143 0.000 1.314 212 I HN 0.374 nan 8.210 nan 0.000 0.445 213 I N 4.076 124.772 120.570 0.210 0.000 2.598 213 I HA -0.004 4.012 4.170 -0.256 0.000 0.284 213 I C 1.222 177.301 176.117 -0.064 0.000 1.140 213 I CA 0.770 62.072 61.300 0.004 0.000 1.420 213 I CB 0.742 38.782 38.000 0.067 0.000 1.387 213 I HN 0.721 nan 8.210 nan 0.000 0.553 214 S N 6.703 122.273 115.700 -0.218 0.000 3.429 214 S HA 0.308 4.624 4.470 -0.256 0.000 0.237 214 S C -0.521 174.014 174.600 -0.110 0.000 1.037 214 S CA -0.330 57.868 58.200 -0.003 0.000 0.806 214 S CB 0.516 63.770 63.200 0.090 0.000 0.882 214 S HN 0.752 nan 8.310 nan 0.000 0.556 215 W N 0.182 121.152 121.300 -0.549 0.000 2.874 215 W HA 0.643 5.191 4.660 -0.185 0.000 0.403 215 W C -0.659 175.610 176.519 -0.416 0.000 1.144 215 W CA -0.408 56.537 57.345 -0.667 0.000 1.175 215 W CB 0.324 29.055 29.460 -1.215 0.000 1.483 215 W HN 0.639 nan 8.180 nan 0.000 0.591 216 G N 0.313 108.992 108.800 -0.202 0.000 2.411 216 G HA2 0.325 4.131 3.960 -0.256 0.000 0.295 216 G HA3 0.325 4.131 3.960 -0.256 0.000 0.295 216 G C -2.083 172.833 174.900 0.027 0.000 1.542 216 G CA -0.846 44.061 45.100 -0.322 0.000 0.814 216 G HN 0.744 nan 8.290 nan 0.000 0.557 220 c N 1.752 120.368 118.600 0.027 0.000 2.975 220 c HA 0.662 5.078 4.570 -0.256 0.000 0.234 220 c C -0.598 173.455 174.090 -0.062 0.000 1.666 220 c CA -0.067 56.286 56.329 0.040 0.000 1.534 220 c CB -0.977 41.653 42.510 0.200 0.000 2.642 220 c HN 0.503 nan 8.230 nan 0.000 0.516 221 M N 1.288 120.827 119.600 -0.101 0.000 2.945 221 M HA 0.088 4.414 4.480 -0.256 0.000 0.213 221 M C -1.526 174.710 176.300 -0.107 0.000 0.731 221 M CA -0.322 54.906 55.300 -0.119 0.000 0.875 221 M CB 0.613 33.122 32.600 -0.152 0.000 1.575 221 M HN 0.347 nan 8.290 nan 0.000 0.604 222 K N 1.669 122.018 120.400 -0.084 0.000 2.448 222 K HA 0.443 4.609 4.320 -0.256 0.000 0.278 222 K C 0.920 177.429 176.600 -0.151 0.000 1.009 222 K CA 1.864 58.101 56.287 -0.084 0.000 0.995 222 K CB 0.381 32.859 32.500 -0.037 0.000 0.917 222 K HN 0.940 nan 8.250 nan 0.000 0.481 223 G N 2.709 111.361 108.800 -0.246 0.000 2.205 223 G HA2 -0.208 3.599 3.960 -0.256 0.000 0.261 223 G HA3 -0.208 3.599 3.960 -0.256 0.000 0.261 223 G C -0.522 174.050 174.900 -0.546 0.000 0.980 223 G CA 0.237 45.139 45.100 -0.331 0.000 0.632 223 G HN 0.535 nan 8.290 nan 0.000 0.533 224 K N 0.371 120.450 120.400 -0.536 0.000 2.307 224 K HA 0.640 4.807 4.320 -0.256 0.000 0.263 224 K C -0.912 175.390 176.600 -0.496 0.000 0.973 224 K CA -0.644 55.395 56.287 -0.412 0.000 0.846 224 K CB 1.417 33.812 32.500 -0.175 0.000 1.100 224 K HN 0.249 nan 8.250 nan 0.000 0.438 225 Y N -0.488 119.783 120.300 -0.050 0.000 2.457 225 Y HA 0.456 4.850 4.550 -0.259 0.000 0.333 225 Y C 1.332 177.137 175.900 -0.157 0.000 1.119 225 Y CA -0.862 57.205 58.100 -0.054 0.000 1.143 225 Y CB 1.212 39.651 38.460 -0.035 0.000 1.230 225 Y HN 0.686 nan 8.280 nan 0.000 0.469 226 G N 1.333 110.172 108.800 0.065 0.000 2.483 226 G HA2 0.432 4.238 3.960 -0.256 0.000 0.248 226 G HA3 0.432 4.238 3.960 -0.256 0.000 0.248 226 G C -1.005 173.692 174.900 -0.339 0.000 1.248 226 G CA -0.262 44.727 45.100 -0.185 0.000 0.838 226 G HN 0.451 nan 8.290 nan 0.000 0.566 227 I N 1.412 121.486 120.570 -0.828 0.000 2.382 227 I HA 0.312 4.328 4.170 -0.256 0.000 0.286 227 I C -0.966 174.635 176.117 -0.860 0.000 1.002 227 I CA -0.473 60.334 61.300 -0.822 0.000 1.135 227 I CB 1.362 38.568 38.000 -1.323 0.000 1.288 227 I HN 0.340 nan 8.210 nan 0.000 0.448 228 Y N 3.023 122.891 120.300 -0.720 0.000 2.446 228 Y HA 0.495 4.894 4.550 -0.252 0.000 0.338 228 Y C 0.732 176.299 175.900 -0.556 0.000 1.055 228 Y CA -1.166 56.502 58.100 -0.720 0.000 1.101 228 Y CB 1.453 39.218 38.460 -1.159 0.000 1.221 228 Y HN 0.393 nan 8.280 nan 0.000 0.460 229 T N 2.874 117.399 114.554 -0.050 0.000 2.853 229 T HA 0.026 4.222 4.350 -0.256 0.000 0.298 229 T C 0.143 175.001 174.700 0.264 0.000 0.978 229 T CA -0.435 61.737 62.100 0.120 0.000 1.152 229 T CB 0.046 68.997 68.868 0.138 0.000 0.914 229 T HN 0.384 nan 8.240 nan 0.000 0.539 230 K N 3.969 124.582 120.400 0.355 0.000 2.228 230 K HA 0.143 4.309 4.320 -0.256 0.000 0.284 230 K C 1.063 177.859 176.600 0.327 0.000 1.088 230 K CA -0.312 56.233 56.287 0.430 0.000 0.941 230 K CB -0.070 32.605 32.500 0.293 0.000 1.158 230 K HN 0.399 nan 8.250 nan 0.000 0.438 231 V N 2.602 122.725 119.914 0.349 0.000 2.469 231 V HA -0.302 3.664 4.120 -0.256 0.000 0.251 231 V C 2.261 178.484 176.094 0.215 0.000 1.064 231 V CA 2.198 64.699 62.300 0.335 0.000 1.066 231 V CB -0.492 31.505 31.823 0.291 0.000 0.667 231 V HN 0.916 nan 8.190 nan 0.000 0.461 232 S N 0.755 116.518 115.700 0.105 0.000 2.387 232 S HA -0.299 4.017 4.470 -0.256 0.000 0.230 232 S C 1.983 176.562 174.600 -0.034 0.000 1.035 232 S CA 1.592 59.805 58.200 0.022 0.000 1.014 232 S CB -0.607 62.568 63.200 -0.042 0.000 0.836 232 S HN 0.622 nan 8.310 nan 0.000 0.466 233 R N -0.421 119.991 120.500 -0.146 0.000 2.280 233 R HA 0.053 4.240 4.340 -0.256 0.000 0.207 233 R C 0.524 176.506 176.300 -0.530 0.000 1.043 233 R CA 0.986 56.854 56.100 -0.388 0.000 1.006 233 R CB -0.185 29.754 30.300 -0.602 0.000 0.885 233 R HN 0.611 nan 8.270 nan 0.000 0.467 234 Y N -1.961 118.404 120.300 0.107 0.000 2.588 234 Y HA 0.127 4.521 4.550 -0.259 0.000 0.247 234 Y C 1.668 177.742 175.900 0.288 0.000 1.157 234 Y CA -0.510 57.709 58.100 0.199 0.000 1.215 234 Y CB 0.328 38.890 38.460 0.170 0.000 1.245 234 Y HN -0.256 nan 8.280 nan 0.000 0.534 235 V N 0.676 120.753 119.914 0.272 0.000 2.287 235 V HA -0.350 3.617 4.120 -0.256 0.000 0.248 235 V C 1.571 177.782 176.094 0.194 0.000 1.053 235 V CA 2.576 65.001 62.300 0.209 0.000 1.027 235 V CB -0.461 31.437 31.823 0.126 0.000 0.646 235 V HN 0.552 nan 8.190 nan 0.000 0.447 236 N N -1.467 117.349 118.700 0.192 0.000 2.166 236 N HA -0.246 4.340 4.740 -0.256 0.000 0.186 236 N C 1.639 177.279 175.510 0.216 0.000 1.019 236 N CA 1.520 54.669 53.050 0.166 0.000 0.856 236 N CB -0.252 38.324 38.487 0.147 0.000 0.993 236 N HN 0.676 nan 8.380 nan 0.000 0.426 237 W N 2.129 123.502 121.300 0.122 0.000 2.378 237 W HA 0.028 4.542 4.660 -0.243 0.000 0.313 237 W C 1.727 178.269 176.519 0.037 0.000 1.197 237 W CA 0.932 58.348 57.345 0.119 0.000 1.304 237 W CB -0.440 29.169 29.460 0.249 0.000 1.148 237 W HN -0.090 nan 8.180 nan 0.000 0.494 238 I N 0.944 121.553 120.570 0.065 0.000 2.151 238 I HA -0.366 3.650 4.170 -0.256 0.000 0.243 238 I C 2.222 178.167 176.117 -0.287 0.000 1.080 238 I CA 1.846 63.007 61.300 -0.232 0.000 1.339 238 I CB -0.613 37.406 38.000 0.031 0.000 1.039 238 I HN -0.072 nan 8.210 nan 0.000 0.409 239 K N 0.332 120.660 120.400 -0.121 0.000 2.155 239 K HA -0.162 4.004 4.320 -0.256 0.000 0.203 239 K C 2.022 178.523 176.600 -0.164 0.000 1.052 239 K CA 0.877 57.092 56.287 -0.119 0.000 0.948 239 K CB -0.090 32.392 32.500 -0.029 0.000 0.728 239 K HN 0.281 nan 8.250 nan 0.000 0.448 240 E N 0.553 120.658 120.200 -0.159 0.000 2.031 240 E HA -0.224 3.973 4.350 -0.256 0.000 0.193 240 E C 1.408 177.835 176.600 -0.289 0.000 0.994 240 E CA 1.360 57.665 56.400 -0.159 0.000 0.800 240 E CB 0.174 29.825 29.700 -0.082 0.000 0.752 240 E HN -0.046 nan 8.360 nan 0.000 0.447 241 K N -0.178 119.923 120.400 -0.498 0.000 2.155 241 K HA -0.045 4.121 4.320 -0.256 0.000 0.203 241 K C 1.892 177.919 176.600 -0.956 0.000 1.052 241 K CA 1.586 57.459 56.287 -0.691 0.000 0.948 241 K CB -0.199 31.719 32.500 -0.970 0.000 0.728 241 K HN 0.273 nan 8.250 nan 0.000 0.448 242 T N -1.766 112.230 114.554 -0.928 0.000 3.188 242 T HA 0.201 4.397 4.350 -0.256 0.000 0.250 242 T C 0.233 174.666 174.700 -0.444 0.000 1.077 242 T CA -0.434 60.983 62.100 -1.137 0.000 0.967 242 T CB -0.139 68.260 68.868 -0.782 0.000 1.006 242 T HN -0.110 nan 8.240 nan 0.000 0.552 243 K N 1.332 121.573 120.400 -0.266 0.000 2.527 243 K HA 0.267 4.433 4.320 -0.256 0.000 0.278 243 K C -0.232 176.388 176.600 0.033 0.000 0.981 243 K CA 0.117 56.354 56.287 -0.082 0.000 1.009 243 K CB 0.464 32.925 32.500 -0.065 0.000 0.895 243 K HN 0.340 nan 8.250 nan 0.000 0.493 244 L N 1.801 123.053 121.223 0.049 0.000 2.334 244 L HA 0.442 4.628 4.340 -0.256 0.000 0.272 244 L C 0.411 177.312 176.870 0.052 0.000 1.020 244 L CA -0.521 54.368 54.840 0.081 0.000 0.812 244 L CB 1.933 44.039 42.059 0.078 0.000 1.264 244 L HN 0.843 nan 8.230 nan 0.000 0.439 245 T N 0.000 114.586 114.554 0.054 0.000 3.816 245 T HA 0.000 4.196 4.350 -0.256 0.000 0.228 245 T CA 0.000 62.122 62.100 0.037 0.000 1.349 245 T CB 0.000 68.889 68.868 0.035 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658