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 1exn_1_A DATA FIRST_RESID 20 DATA SEQUENCE RNLXIVDGTN LGFRFKHNNS KKPFASSYVS TIQSLAKSYS ARTTIVLGDK DATA SEQUENCE GKSVFRLEHL PEYKGNRDEK YAQRTEEEKA LDEQFFEYLK DAFELCKTTF DATA SEQUENCE PTFTIRGVEA DDXAAYIVKL IGHLYDHVWL ISTDGDWDTL LTDKVSRFSF DATA SEQUENCE TTRREYHLRD XYEHHNVDDV EQFISLKAIX GDLGDNIRGV EGIGAKRGYN DATA SEQUENCE IIREFGNVLD IIDQLPLPGK QKYIQNLNAS EELLFRNLIL VDLPTYCVDA DATA SEQUENCE IAAVGQDVLD KFTKDILEIA E 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.482 176.300 0.303 0.000 0.893 20 R CA 0.000 56.223 56.100 0.204 0.000 0.921 20 R CB 0.000 30.416 30.300 0.193 0.000 0.687 21 N N 0.851 119.718 118.700 0.278 0.000 2.671 21 N HA 0.586 5.327 4.740 0.001 0.000 0.303 21 N C -0.314 175.200 175.510 0.007 0.000 1.277 21 N CA -0.698 52.509 53.050 0.261 0.000 0.933 21 N CB 1.152 39.862 38.487 0.372 0.000 1.190 21 N HN 0.403 nan 8.380 nan 0.000 0.600 25 V N 3.979 124.034 119.914 0.235 0.000 2.465 25 V HA 0.228 4.349 4.120 0.001 0.000 0.279 25 V C 0.109 176.381 176.094 0.298 0.000 1.045 25 V CA -0.261 62.164 62.300 0.210 0.000 0.938 25 V CB 1.700 33.590 31.823 0.111 0.000 0.986 25 V HN 0.606 nan 8.190 nan 0.000 0.467 26 D N 3.882 124.367 120.400 0.141 0.000 2.483 26 D HA 0.246 4.886 4.640 0.001 0.000 0.220 26 D C 1.268 177.699 176.300 0.219 0.000 1.173 26 D CA 0.386 54.432 54.000 0.077 0.000 0.964 26 D CB 1.081 41.479 40.800 -0.670 0.000 1.046 26 D HN 0.597 nan 8.370 nan 0.000 0.517 27 G N 2.347 111.409 108.800 0.437 0.000 2.491 27 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 27 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 27 G C 1.434 176.704 174.900 0.617 0.000 1.180 27 G CA 1.335 46.810 45.100 0.625 0.000 0.774 27 G HN 0.496 nan 8.290 nan 0.000 0.562 28 T N 0.952 115.913 114.554 0.678 0.000 2.720 28 T HA -0.191 4.160 4.350 0.001 0.000 0.268 28 T C 2.175 177.181 174.700 0.512 0.000 1.037 28 T CA 1.233 63.694 62.100 0.602 0.000 1.144 28 T CB -0.378 68.844 68.868 0.591 0.000 0.864 28 T HN 0.407 nan 8.240 nan 0.000 0.444 29 N N 1.028 119.952 118.700 0.374 0.000 2.025 29 N HA -0.128 4.613 4.740 0.001 0.000 0.194 29 N C 2.012 177.639 175.510 0.194 0.000 1.044 29 N CA 1.279 54.475 53.050 0.244 0.000 0.851 29 N CB -0.325 38.165 38.487 0.005 0.000 1.036 29 N HN 0.195 nan 8.380 nan 0.000 0.422 30 L N 1.460 122.777 121.223 0.156 0.000 2.079 30 L HA -0.060 4.280 4.340 0.001 0.000 0.210 30 L C 2.366 179.367 176.870 0.217 0.000 1.081 30 L CA 1.942 56.841 54.840 0.100 0.000 0.752 30 L CB -1.157 40.886 42.059 -0.027 0.000 0.896 30 L HN 0.271 nan 8.230 nan 0.000 0.433 31 G N -1.154 107.837 108.800 0.318 0.000 2.480 31 G HA2 -0.332 3.628 3.960 0.001 0.000 0.216 31 G HA3 -0.332 3.628 3.960 0.001 0.000 0.216 31 G C 1.448 176.341 174.900 -0.013 0.000 1.200 31 G CA 0.997 46.195 45.100 0.164 0.000 0.782 31 G HN 0.383 nan 8.290 nan 0.000 0.554 32 F N 0.896 120.829 119.950 -0.029 0.000 2.250 32 F HA -0.014 4.513 4.527 0.001 0.000 0.301 32 F C 2.683 178.042 175.800 -0.735 0.000 1.077 32 F CA 1.309 58.935 58.000 -0.623 0.000 1.348 32 F CB -0.171 38.457 39.000 -0.620 0.000 1.040 32 F HN 0.030 nan 8.300 nan 0.000 0.509 33 R N 0.032 120.407 120.500 -0.210 0.000 2.066 33 R HA -0.117 4.223 4.340 0.001 0.000 0.232 33 R C 1.989 178.106 176.300 -0.305 0.000 1.131 33 R CA 1.589 57.558 56.100 -0.219 0.000 0.955 33 R CB -1.204 28.960 30.300 -0.227 0.000 0.851 33 R HN 0.215 nan 8.270 nan 0.000 0.432 34 F N 0.984 120.713 119.950 -0.369 0.000 2.134 34 F HA -0.106 4.422 4.527 0.000 0.000 0.299 34 F C 2.333 177.943 175.800 -0.317 0.000 1.097 34 F CA 1.940 59.688 58.000 -0.420 0.000 1.264 34 F CB -0.345 38.157 39.000 -0.829 0.000 1.001 34 F HN 0.104 nan 8.300 nan 0.000 0.479 35 K N -0.634 119.644 120.400 -0.203 0.000 2.097 35 K HA -0.215 4.106 4.320 0.001 0.000 0.206 35 K C 1.972 178.554 176.600 -0.030 0.000 1.049 35 K CA 1.622 57.845 56.287 -0.107 0.000 0.933 35 K CB -0.239 31.998 32.500 -0.438 0.000 0.717 35 K HN 0.223 nan 8.250 nan 0.000 0.442 36 H N 0.654 119.676 119.070 -0.080 0.000 2.389 36 H HA -0.027 4.530 4.556 0.001 0.000 0.299 36 H C 1.879 177.171 175.328 -0.061 0.000 1.081 36 H CA 1.138 57.145 56.048 -0.068 0.000 1.345 36 H CB -0.202 29.514 29.762 -0.078 0.000 1.393 36 H HN 0.315 nan 8.280 nan 0.000 0.520 37 N N 0.579 119.300 118.700 0.035 0.000 2.171 37 N HA -0.098 4.643 4.740 0.001 0.000 0.184 37 N C 0.205 175.739 175.510 0.041 0.000 1.021 37 N CA 0.753 53.801 53.050 -0.003 0.000 0.854 37 N CB 0.172 38.605 38.487 -0.089 0.000 0.994 37 N HN 0.257 nan 8.380 nan 0.000 0.426 38 N N -0.825 117.921 118.700 0.078 0.000 2.600 38 N HA 0.031 4.771 4.740 0.001 0.000 0.272 38 N C -0.777 174.827 175.510 0.157 0.000 1.095 38 N CA -0.060 53.056 53.050 0.109 0.000 0.993 38 N CB 1.004 39.563 38.487 0.120 0.000 1.603 38 N HN -0.097 nan 8.380 nan 0.000 0.526 39 S N 2.026 117.806 115.700 0.134 0.000 2.634 39 S HA 0.182 4.653 4.470 0.001 0.000 0.221 39 S C 0.740 175.442 174.600 0.170 0.000 0.952 39 S CA 0.018 58.309 58.200 0.151 0.000 0.930 39 S CB 0.201 63.456 63.200 0.092 0.000 0.780 39 S HN 0.490 nan 8.310 nan 0.000 0.498 40 K N 1.065 121.583 120.400 0.197 0.000 2.436 40 K HA 0.273 4.594 4.320 0.001 0.000 0.198 40 K C 0.368 177.155 176.600 0.312 0.000 1.174 40 K CA 0.110 56.518 56.287 0.201 0.000 0.951 40 K CB 0.271 32.848 32.500 0.128 0.000 1.040 40 K HN 0.329 nan 8.250 nan 0.000 0.536 41 K N 2.930 123.505 120.400 0.291 0.000 2.234 41 K HA 0.230 4.550 4.320 0.001 0.000 0.282 41 K C -2.592 174.086 176.600 0.130 0.000 1.039 41 K CA -1.924 54.490 56.287 0.213 0.000 0.928 41 K CB 0.972 33.563 32.500 0.152 0.000 1.039 41 K HN -0.253 nan 8.250 nan 0.000 0.470 42 P HA -0.038 nan 4.420 nan 0.000 0.265 42 P C -0.631 176.443 177.300 -0.376 0.000 1.193 42 P CA 0.160 62.733 63.100 -0.878 0.000 0.765 42 P CB 0.164 31.477 31.700 -0.646 0.000 0.823 43 F N 0.853 120.540 119.950 -0.438 0.000 2.746 43 F HA 0.555 5.082 4.527 0.001 0.000 0.320 43 F C 1.566 177.088 175.800 -0.463 0.000 1.097 43 F CA -0.334 57.451 58.000 -0.357 0.000 1.195 43 F CB -1.043 37.779 39.000 -0.297 0.000 1.056 43 F HN 0.196 nan 8.300 nan 0.000 0.562 44 A N 0.766 123.214 122.820 -0.621 0.000 1.948 44 A HA -0.160 4.161 4.320 0.001 0.000 0.220 44 A C 2.281 179.735 177.584 -0.216 0.000 1.177 44 A CA 2.410 54.153 52.037 -0.490 0.000 0.636 44 A CB -1.087 17.604 19.000 -0.514 0.000 0.815 44 A HN 0.455 nan 8.150 nan 0.000 0.449 45 S N 0.137 115.741 115.700 -0.159 0.000 2.335 45 S HA -0.129 4.342 4.470 0.001 0.000 0.217 45 S C 2.420 177.018 174.600 -0.004 0.000 1.032 45 S CA 1.547 59.708 58.200 -0.065 0.000 0.985 45 S CB -0.535 62.630 63.200 -0.058 0.000 0.896 45 S HN 0.910 nan 8.310 nan 0.000 0.445 46 S N 1.305 117.005 115.700 -0.000 0.000 2.370 46 S HA -0.228 4.243 4.470 0.001 0.000 0.226 46 S C 1.727 176.357 174.600 0.051 0.000 1.033 46 S CA 1.421 59.669 58.200 0.079 0.000 1.011 46 S CB -1.059 62.261 63.200 0.198 0.000 0.852 46 S HN 0.542 nan 8.310 nan 0.000 0.457 47 Y N 2.739 122.799 120.300 -0.400 0.000 2.040 47 Y HA -0.239 4.311 4.550 0.001 0.000 0.275 47 Y C 2.414 178.270 175.900 -0.074 0.000 1.171 47 Y CA 2.118 59.930 58.100 -0.481 0.000 1.123 47 Y CB -0.741 37.428 38.460 -0.486 0.000 0.963 47 Y HN 0.148 nan 8.280 nan 0.000 0.493 48 V N -0.681 119.378 119.914 0.241 0.000 2.358 48 V HA -0.279 3.842 4.120 0.001 0.000 0.246 48 V C 2.327 178.557 176.094 0.227 0.000 1.047 48 V CA 2.042 64.506 62.300 0.274 0.000 1.035 48 V CB -0.932 31.034 31.823 0.237 0.000 0.658 48 V HN 0.434 nan 8.190 nan 0.000 0.452 49 S N -0.273 115.516 115.700 0.149 0.000 2.382 49 S HA -0.202 4.268 4.470 0.001 0.000 0.228 49 S C 2.069 176.755 174.600 0.144 0.000 1.027 49 S CA 1.825 60.106 58.200 0.134 0.000 0.991 49 S CB -0.469 62.787 63.200 0.094 0.000 0.823 49 S HN 0.652 nan 8.310 nan 0.000 0.469 50 T N 2.606 117.246 114.554 0.143 0.000 2.720 50 T HA 0.024 4.374 4.350 0.001 0.000 0.268 50 T C 1.688 176.479 174.700 0.152 0.000 1.037 50 T CA 1.089 63.285 62.100 0.160 0.000 1.144 50 T CB -0.397 68.562 68.868 0.151 0.000 0.864 50 T HN 0.333 nan 8.240 nan 0.000 0.444 51 I N 0.846 121.468 120.570 0.086 0.000 2.394 51 I HA -0.164 4.006 4.170 0.001 0.000 0.251 51 I C 2.675 178.827 176.117 0.058 0.000 1.136 51 I CA 1.153 62.450 61.300 -0.006 0.000 1.425 51 I CB -0.311 37.576 38.000 -0.190 0.000 1.079 51 I HN 0.332 nan 8.210 nan 0.000 0.425 52 Q N -0.421 119.529 119.800 0.249 0.000 2.096 52 Q HA -0.146 4.195 4.340 0.001 0.000 0.197 52 Q C 2.395 178.481 176.000 0.142 0.000 0.964 52 Q CA 1.550 57.541 55.803 0.314 0.000 0.838 52 Q CB -0.190 28.722 28.738 0.290 0.000 0.906 52 Q HN 0.354 nan 8.270 nan 0.000 0.444 53 S N 0.777 116.534 115.700 0.096 0.000 2.368 53 S HA -0.094 4.376 4.470 0.001 0.000 0.225 53 S C 1.934 176.509 174.600 -0.041 0.000 1.030 53 S CA 0.795 59.012 58.200 0.029 0.000 0.999 53 S CB -0.122 63.103 63.200 0.042 0.000 0.844 53 S HN 0.253 nan 8.310 nan 0.000 0.459 54 L N 1.033 122.246 121.223 -0.017 0.000 2.056 54 L HA -0.035 4.306 4.340 0.001 0.000 0.207 54 L C 2.887 179.715 176.870 -0.070 0.000 1.078 54 L CA 1.210 55.992 54.840 -0.098 0.000 0.749 54 L CB -0.610 41.460 42.059 0.018 0.000 0.901 54 L HN 0.400 nan 8.230 nan 0.000 0.433 55 A N -0.356 122.468 122.820 0.007 0.000 1.940 55 A HA -0.227 4.093 4.320 0.001 0.000 0.219 55 A C 2.340 179.934 177.584 0.018 0.000 1.176 55 A CA 1.640 53.704 52.037 0.046 0.000 0.631 55 A CB -0.328 18.745 19.000 0.123 0.000 0.814 55 A HN 0.301 nan 8.150 nan 0.000 0.446 56 K N -0.628 119.761 120.400 -0.019 0.000 1.973 56 K HA -0.093 4.227 4.320 0.001 0.000 0.212 56 K C 2.439 178.953 176.600 -0.142 0.000 1.047 56 K CA 1.366 57.623 56.287 -0.049 0.000 0.937 56 K CB -0.372 32.094 32.500 -0.057 0.000 0.721 56 K HN 0.392 nan 8.250 nan 0.000 0.440 57 S N 0.020 115.556 115.700 -0.274 0.000 2.389 57 S HA -0.183 4.287 4.470 0.001 0.000 0.231 57 S C 1.168 175.381 174.600 -0.645 0.000 1.052 57 S CA 1.560 59.443 58.200 -0.529 0.000 1.053 57 S CB -0.205 62.500 63.200 -0.825 0.000 0.886 57 S HN 0.269 nan 8.310 nan 0.000 0.456 58 Y N 0.944 121.050 120.300 -0.323 0.000 2.658 58 Y HA 0.360 4.910 4.550 0.001 0.000 0.276 58 Y C 1.130 176.952 175.900 -0.130 0.000 1.167 58 Y CA -0.695 57.175 58.100 -0.384 0.000 1.230 58 Y CB -0.452 37.630 38.460 -0.630 0.000 1.144 58 Y HN -0.008 nan 8.280 nan 0.000 0.529 59 S N 0.398 116.112 115.700 0.023 0.000 3.486 59 S HA -0.234 4.236 4.470 0.001 0.000 0.371 59 S C 0.689 175.362 174.600 0.122 0.000 1.001 59 S CA 0.296 58.538 58.200 0.070 0.000 1.164 59 S CB -1.461 61.791 63.200 0.085 0.000 0.911 59 S HN 0.568 nan 8.310 nan 0.000 0.472 60 A N 0.770 123.661 122.820 0.117 0.000 2.491 60 A HA 0.329 4.650 4.320 0.001 0.000 0.261 60 A C 1.314 178.979 177.584 0.135 0.000 1.101 60 A CA 0.004 52.115 52.037 0.124 0.000 0.772 60 A CB 0.251 19.312 19.000 0.102 0.000 1.043 60 A HN 0.503 nan 8.150 nan 0.000 0.501 61 R N 1.689 122.284 120.500 0.159 0.000 2.075 61 R HA 0.020 4.360 4.340 0.001 0.000 0.220 61 R C -0.295 176.119 176.300 0.190 0.000 1.118 61 R CA 1.373 57.587 56.100 0.191 0.000 0.986 61 R CB 0.145 30.610 30.300 0.274 0.000 0.884 61 R HN 0.677 nan 8.270 nan 0.000 0.439 62 T N 1.112 115.756 114.554 0.150 0.000 2.807 62 T HA 0.370 4.720 4.350 0.001 0.000 0.279 62 T C -0.942 173.790 174.700 0.053 0.000 0.993 62 T CA -0.340 61.830 62.100 0.118 0.000 0.970 62 T CB 2.200 71.129 68.868 0.102 0.000 0.950 62 T HN 0.007 nan 8.240 nan 0.000 0.441 63 T N 3.769 118.405 114.554 0.137 0.000 2.841 63 T HA 0.626 4.976 4.350 0.001 0.000 0.285 63 T C -0.448 174.334 174.700 0.137 0.000 0.991 63 T CA -0.541 61.599 62.100 0.068 0.000 0.966 63 T CB 0.745 69.581 68.868 -0.055 0.000 0.962 63 T HN 0.436 nan 8.240 nan 0.000 0.438 64 I N 2.822 123.461 120.570 0.116 0.000 2.466 64 I HA 0.478 4.648 4.170 0.001 0.000 0.289 64 I C -0.633 175.630 176.117 0.242 0.000 1.026 64 I CA -1.151 60.292 61.300 0.238 0.000 1.078 64 I CB 2.046 40.193 38.000 0.244 0.000 1.249 64 I HN 0.273 nan 8.210 nan 0.000 0.429 65 V N 7.193 127.298 119.914 0.318 0.000 2.483 65 V HA 0.528 4.648 4.120 0.001 0.000 0.295 65 V C -0.075 176.281 176.094 0.437 0.000 1.035 65 V CA -0.500 62.011 62.300 0.352 0.000 0.896 65 V CB 1.894 33.953 31.823 0.393 0.000 0.986 65 V HN 0.465 nan 8.190 nan 0.000 0.447 66 L N 3.730 125.217 121.223 0.439 0.000 2.381 66 L HA 0.928 5.269 4.340 0.001 0.000 0.268 66 L C 0.332 177.414 176.870 0.352 0.000 0.997 66 L CA -0.455 54.608 54.840 0.372 0.000 0.818 66 L CB 2.208 44.487 42.059 0.366 0.000 1.310 66 L HN 0.757 nan 8.230 nan 0.000 0.416 67 G N 0.265 109.113 108.800 0.080 0.000 2.569 67 G HA2 0.596 4.556 3.960 0.001 0.000 0.300 67 G HA3 0.596 4.556 3.960 0.001 0.000 0.300 67 G C -1.823 173.077 174.900 0.001 0.000 1.269 67 G CA -0.428 44.627 45.100 -0.075 0.000 0.959 67 G HN 0.566 nan 8.290 nan 0.000 0.478 68 D N 0.177 120.640 120.400 0.105 0.000 2.274 68 D HA 0.398 5.039 4.640 0.001 0.000 0.239 68 D C -0.038 176.291 176.300 0.050 0.000 1.104 68 D CA -0.054 54.018 54.000 0.121 0.000 0.840 68 D CB 1.829 42.765 40.800 0.226 0.000 1.100 68 D HN 0.284 nan 8.370 nan 0.000 0.477 69 K N 2.712 123.116 120.400 0.007 0.000 2.572 69 K HA 0.539 4.859 4.320 0.001 0.000 0.244 69 K C -0.182 176.412 176.600 -0.009 0.000 0.965 69 K CA -0.375 55.897 56.287 -0.025 0.000 0.943 69 K CB 0.556 33.019 32.500 -0.063 0.000 1.154 69 K HN 0.677 nan 8.250 nan 0.000 0.447 70 G N 2.927 111.721 108.800 -0.009 0.000 2.756 70 G HA2 -0.182 3.779 3.960 0.001 0.000 0.678 70 G HA3 -0.182 3.779 3.960 0.001 0.000 0.678 70 G C -1.102 173.819 174.900 0.034 0.000 1.349 70 G CA -0.912 44.184 45.100 -0.006 0.000 0.847 70 G HN 0.474 nan 8.290 nan 0.000 0.548 71 K N -0.268 120.155 120.400 0.039 0.000 2.138 71 K HA 0.479 4.799 4.320 0.001 0.000 0.251 71 K C 0.815 177.488 176.600 0.122 0.000 1.015 71 K CA 0.060 56.401 56.287 0.089 0.000 0.917 71 K CB 1.287 33.835 32.500 0.080 0.000 1.021 71 K HN 0.752 nan 8.250 nan 0.000 0.485 72 S N 0.950 116.772 115.700 0.205 0.000 2.481 72 S HA 0.065 4.536 4.470 0.001 0.000 0.276 72 S C 1.342 176.018 174.600 0.127 0.000 1.247 72 S CA -0.687 57.619 58.200 0.176 0.000 1.053 72 S CB 0.398 63.734 63.200 0.226 0.000 0.925 72 S HN 0.334 nan 8.310 nan 0.000 0.491 73 V N 6.595 126.568 119.914 0.099 0.000 2.307 73 V HA -0.073 4.048 4.120 0.001 0.000 0.245 73 V C 1.850 177.987 176.094 0.071 0.000 1.045 73 V CA 2.006 64.350 62.300 0.072 0.000 1.024 73 V CB -1.166 30.695 31.823 0.064 0.000 0.651 73 V HN 0.948 nan 8.190 nan 0.000 0.449 74 F N 1.920 121.862 119.950 -0.014 0.000 2.027 74 F HA -0.252 4.275 4.527 0.001 0.000 0.297 74 F C 2.702 178.497 175.800 -0.009 0.000 1.129 74 F CA 2.022 60.021 58.000 -0.001 0.000 1.195 74 F CB -0.353 38.629 39.000 -0.029 0.000 0.960 74 F HN 0.006 nan 8.300 nan 0.000 0.485 75 R N 0.258 120.628 120.500 -0.217 0.000 2.148 75 R HA -0.094 4.246 4.340 0.001 0.000 0.227 75 R C 2.305 178.391 176.300 -0.357 0.000 1.103 75 R CA 1.332 57.124 56.100 -0.512 0.000 0.983 75 R CB -0.967 28.680 30.300 -1.088 0.000 0.874 75 R HN 0.406 nan 8.270 nan 0.000 0.451 76 L N 0.882 122.020 121.223 -0.142 0.000 2.156 76 L HA -0.112 4.229 4.340 0.001 0.000 0.208 76 L C 2.217 179.033 176.870 -0.089 0.000 1.095 76 L CA 1.218 56.047 54.840 -0.017 0.000 0.770 76 L CB -0.207 41.885 42.059 0.054 0.000 0.914 76 L HN 0.209 nan 8.230 nan 0.000 0.439 77 E N -0.738 119.364 120.200 -0.165 0.000 2.072 77 E HA -0.211 4.140 4.350 0.001 0.000 0.191 77 E C 1.800 178.183 176.600 -0.362 0.000 0.985 77 E CA 1.193 57.440 56.400 -0.255 0.000 0.801 77 E CB -0.012 29.497 29.700 -0.319 0.000 0.750 77 E HN 0.576 nan 8.360 nan 0.000 0.452 78 H N -1.038 117.819 119.070 -0.356 0.000 2.551 78 H HA 0.193 4.749 4.556 0.001 0.000 0.266 78 H C -0.318 174.885 175.328 -0.209 0.000 0.977 78 H CA 0.356 56.210 56.048 -0.323 0.000 1.163 78 H CB 0.533 30.007 29.762 -0.480 0.000 1.381 78 H HN -0.072 nan 8.280 nan 0.000 0.581 79 L N -0.167 121.010 121.223 -0.078 0.000 2.673 79 L HA 0.260 4.600 4.340 0.001 0.000 0.255 79 L C -2.475 174.413 176.870 0.029 0.000 1.015 79 L CA -1.472 53.360 54.840 -0.014 0.000 0.930 79 L CB 1.699 43.772 42.059 0.022 0.000 1.185 79 L HN -0.215 nan 8.230 nan 0.000 0.457 80 P HA -0.152 nan 4.420 nan 0.000 0.217 80 P C 0.520 177.853 177.300 0.056 0.000 1.148 80 P CA 1.324 64.437 63.100 0.021 0.000 0.828 80 P CB 0.200 31.898 31.700 -0.004 0.000 0.783 81 E N -1.503 118.734 120.200 0.062 0.000 2.403 81 E HA -0.083 4.267 4.350 0.001 0.000 0.187 81 E C -0.041 176.612 176.600 0.089 0.000 1.073 81 E CA -0.488 55.947 56.400 0.058 0.000 0.888 81 E CB -1.084 28.638 29.700 0.037 0.000 1.035 81 E HN 0.312 nan 8.360 nan 0.000 0.471 82 Y N 3.077 123.374 120.300 -0.005 0.000 2.729 82 Y HA -0.058 4.492 4.550 0.001 0.000 0.331 82 Y C 0.792 176.700 175.900 0.012 0.000 1.208 82 Y CA 0.323 58.424 58.100 0.003 0.000 1.521 82 Y CB 0.113 38.573 38.460 0.001 0.000 1.233 82 Y HN 0.069 nan 8.280 nan 0.000 0.539 83 K N 2.639 122.772 120.400 -0.445 0.000 3.274 83 K HA -0.265 4.055 4.320 0.001 0.000 0.300 83 K C 1.368 177.881 176.600 -0.146 0.000 1.230 83 K CA 0.646 56.719 56.287 -0.357 0.000 0.884 83 K CB -1.551 30.661 32.500 -0.481 0.000 1.242 83 K HN 0.989 nan 8.250 nan 0.000 0.467 84 G N 2.321 111.074 108.800 -0.078 0.000 2.442 84 G HA2 -0.361 3.600 3.960 0.001 0.000 0.219 84 G HA3 -0.361 3.600 3.960 0.001 0.000 0.219 84 G C 1.286 176.176 174.900 -0.017 0.000 1.141 84 G CA 1.259 46.342 45.100 -0.028 0.000 0.763 84 G HN 0.585 nan 8.290 nan 0.000 0.554 85 N N 1.311 119.996 118.700 -0.025 0.000 2.104 85 N HA -0.157 4.583 4.740 0.001 0.000 0.190 85 N C 2.015 177.526 175.510 0.002 0.000 1.024 85 N CA 1.181 54.225 53.050 -0.010 0.000 0.853 85 N CB -0.756 37.721 38.487 -0.018 0.000 1.008 85 N HN 0.334 nan 8.380 nan 0.000 0.424 86 R N 0.267 120.758 120.500 -0.014 0.000 2.200 86 R HA -0.048 4.292 4.340 0.001 0.000 0.234 86 R C 0.971 177.307 176.300 0.060 0.000 1.127 86 R CA 1.363 57.471 56.100 0.015 0.000 0.989 86 R CB -0.091 30.202 30.300 -0.012 0.000 0.869 86 R HN 0.430 nan 8.270 nan 0.000 0.459 87 D N 0.254 120.680 120.400 0.042 0.000 2.162 87 D HA -0.092 4.548 4.640 0.001 0.000 0.205 87 D C 1.723 178.086 176.300 0.105 0.000 0.964 87 D CA 0.702 54.743 54.000 0.069 0.000 0.847 87 D CB -0.020 40.797 40.800 0.030 0.000 0.988 87 D HN 0.132 nan 8.370 nan 0.000 0.480 88 E N 1.398 121.636 120.200 0.064 0.000 2.085 88 E HA -0.191 4.160 4.350 0.001 0.000 0.194 88 E C 1.945 178.584 176.600 0.064 0.000 0.994 88 E CA 0.701 57.134 56.400 0.054 0.000 0.801 88 E CB -0.230 29.487 29.700 0.029 0.000 0.743 88 E HN 0.327 nan 8.360 nan 0.000 0.453 89 K N -0.221 120.222 120.400 0.072 0.000 2.147 89 K HA -0.178 4.143 4.320 0.001 0.000 0.205 89 K C 2.128 178.785 176.600 0.095 0.000 1.049 89 K CA 0.898 57.225 56.287 0.068 0.000 0.936 89 K CB -0.117 32.422 32.500 0.066 0.000 0.722 89 K HN 0.078 nan 8.250 nan 0.000 0.446 90 Y N 0.467 120.791 120.300 0.040 0.000 2.206 90 Y HA -0.065 4.485 4.550 0.001 0.000 0.292 90 Y C 2.048 177.972 175.900 0.040 0.000 1.123 90 Y CA 1.354 59.487 58.100 0.055 0.000 1.142 90 Y CB -0.285 38.214 38.460 0.064 0.000 1.006 90 Y HN 0.116 nan 8.280 nan 0.000 0.518 91 A N 0.059 122.973 122.820 0.158 0.000 1.948 91 A HA -0.268 4.052 4.320 0.001 0.000 0.220 91 A C 1.978 179.556 177.584 -0.009 0.000 1.177 91 A CA 2.118 54.203 52.037 0.079 0.000 0.636 91 A CB -0.630 18.420 19.000 0.083 0.000 0.815 91 A HN 0.682 nan 8.150 nan 0.000 0.449 92 Q N -0.352 119.437 119.800 -0.018 0.000 2.432 92 Q HA 0.023 4.364 4.340 0.001 0.000 0.205 92 Q C 0.074 176.033 176.000 -0.069 0.000 0.945 92 Q CA -0.095 55.688 55.803 -0.033 0.000 0.924 92 Q CB 0.110 28.840 28.738 -0.013 0.000 1.016 92 Q HN 0.619 nan 8.270 nan 0.000 0.503 93 R N 1.914 122.336 120.500 -0.131 0.000 2.594 93 R HA 0.099 4.440 4.340 0.001 0.000 0.272 93 R C 0.520 176.739 176.300 -0.135 0.000 1.074 93 R CA 0.158 56.169 56.100 -0.148 0.000 1.105 93 R CB -0.096 30.066 30.300 -0.231 0.000 1.008 93 R HN 0.032 nan 8.270 nan 0.000 0.472 94 T N -1.932 112.569 114.554 -0.089 0.000 2.795 94 T HA -0.062 4.288 4.350 0.001 0.000 0.314 94 T C 1.293 175.948 174.700 -0.076 0.000 1.069 94 T CA -0.512 61.550 62.100 -0.065 0.000 1.071 94 T CB 0.902 69.746 68.868 -0.040 0.000 0.988 94 T HN 0.768 nan 8.240 nan 0.000 0.543 95 E N 0.293 120.463 120.200 -0.049 0.000 2.130 95 E HA -0.303 4.047 4.350 0.001 0.000 0.196 95 E C 1.953 178.537 176.600 -0.026 0.000 0.998 95 E CA 1.804 58.183 56.400 -0.035 0.000 0.806 95 E CB -0.119 29.572 29.700 -0.016 0.000 0.738 95 E HN 0.887 nan 8.360 nan 0.000 0.459 96 E N -0.037 120.149 120.200 -0.023 0.000 2.107 96 E HA -0.185 4.166 4.350 0.001 0.000 0.191 96 E C 1.859 178.451 176.600 -0.013 0.000 0.982 96 E CA 1.227 57.620 56.400 -0.012 0.000 0.809 96 E CB 0.123 29.818 29.700 -0.008 0.000 0.756 96 E HN 0.359 nan 8.360 nan 0.000 0.459 97 E N 0.321 120.502 120.200 -0.031 0.000 2.072 97 E HA -0.110 4.241 4.350 0.001 0.000 0.190 97 E C 2.010 178.589 176.600 -0.035 0.000 0.982 97 E CA 0.787 57.170 56.400 -0.029 0.000 0.803 97 E CB 0.110 29.781 29.700 -0.048 0.000 0.755 97 E HN 0.116 nan 8.360 nan 0.000 0.453 98 K N 0.567 120.904 120.400 -0.105 0.000 2.103 98 K HA -0.141 4.180 4.320 0.001 0.000 0.207 98 K C 2.177 178.825 176.600 0.080 0.000 1.048 98 K CA 1.127 57.335 56.287 -0.131 0.000 0.930 98 K CB -0.137 32.217 32.500 -0.243 0.000 0.716 98 K HN 0.065 nan 8.250 nan 0.000 0.444 99 A N 1.378 124.226 122.820 0.045 0.000 1.930 99 A HA -0.131 4.190 4.320 0.001 0.000 0.217 99 A C 2.066 179.679 177.584 0.048 0.000 1.175 99 A CA 0.950 53.020 52.037 0.055 0.000 0.627 99 A CB -0.399 18.616 19.000 0.025 0.000 0.815 99 A HN 0.216 nan 8.150 nan 0.000 0.443 100 L N 0.112 121.358 121.223 0.039 0.000 2.083 100 L HA -0.136 4.204 4.340 0.001 0.000 0.209 100 L C 1.605 178.518 176.870 0.071 0.000 1.083 100 L CA 2.400 57.258 54.840 0.030 0.000 0.752 100 L CB -0.802 41.274 42.059 0.029 0.000 0.899 100 L HN 0.307 nan 8.230 nan 0.000 0.433 101 D N -0.367 120.122 120.400 0.149 0.000 2.104 101 D HA -0.172 4.469 4.640 0.001 0.000 0.194 101 D C 2.095 178.609 176.300 0.358 0.000 0.994 101 D CA 1.281 55.451 54.000 0.283 0.000 0.830 101 D CB 0.028 41.136 40.800 0.512 0.000 0.959 101 D HN 0.375 nan 8.370 nan 0.000 0.452 102 E N 0.526 120.921 120.200 0.324 0.000 2.110 102 E HA -0.170 4.180 4.350 0.001 0.000 0.193 102 E C 2.001 178.647 176.600 0.076 0.000 0.988 102 E CA 0.451 57.014 56.400 0.271 0.000 0.804 102 E CB -0.284 29.528 29.700 0.187 0.000 0.745 102 E HN 0.483 nan 8.360 nan 0.000 0.458 103 Q N -0.104 119.664 119.800 -0.054 0.000 1.948 103 Q HA -0.201 4.140 4.340 0.001 0.000 0.205 103 Q C 2.172 177.899 176.000 -0.455 0.000 0.992 103 Q CA 1.775 57.371 55.803 -0.344 0.000 0.849 103 Q CB -0.365 28.154 28.738 -0.366 0.000 0.918 103 Q HN 0.263 nan 8.270 nan 0.000 0.421 104 F N 0.436 120.163 119.950 -0.372 0.000 2.111 104 F HA -0.302 4.225 4.527 0.000 0.000 0.300 104 F C 1.654 177.308 175.800 -0.243 0.000 1.088 104 F CA 1.725 59.559 58.000 -0.277 0.000 1.243 104 F CB -0.496 38.263 39.000 -0.402 0.000 0.996 104 F HN 0.135 nan 8.300 nan 0.000 0.483 105 F N 0.676 120.475 119.950 -0.251 0.000 2.234 105 F HA -0.111 4.416 4.527 0.000 0.000 0.299 105 F C 2.594 178.232 175.800 -0.270 0.000 1.087 105 F CA 1.544 59.352 58.000 -0.320 0.000 1.340 105 F CB -0.899 38.081 39.000 -0.034 0.000 1.031 105 F HN 0.042 nan 8.300 nan 0.000 0.500 106 E N -0.760 119.409 120.200 -0.051 0.000 2.107 106 E HA -0.171 4.179 4.350 0.001 0.000 0.191 106 E C 2.218 178.782 176.600 -0.060 0.000 0.982 106 E CA 0.905 57.282 56.400 -0.039 0.000 0.809 106 E CB -0.274 29.410 29.700 -0.026 0.000 0.756 106 E HN 0.344 nan 8.360 nan 0.000 0.459 107 Y N 0.243 120.318 120.300 -0.376 0.000 2.242 107 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 107 Y C 2.314 177.661 175.900 -0.921 0.000 1.137 107 Y CA 0.447 58.151 58.100 -0.659 0.000 1.181 107 Y CB -0.788 37.265 38.460 -0.679 0.000 0.989 107 Y HN 0.069 nan 8.280 nan 0.000 0.527 108 L N 0.311 121.209 121.223 -0.542 0.000 2.109 108 L HA -0.116 4.224 4.340 0.001 0.000 0.207 108 L C 2.187 178.913 176.870 -0.240 0.000 1.086 108 L CA 1.696 56.262 54.840 -0.458 0.000 0.760 108 L CB -0.473 41.315 42.059 -0.452 0.000 0.910 108 L HN -0.068 nan 8.230 nan 0.000 0.437 109 K N -0.490 119.860 120.400 -0.083 0.000 2.057 109 K HA -0.159 4.162 4.320 0.001 0.000 0.207 109 K C 1.760 178.319 176.600 -0.068 0.000 1.049 109 K CA 1.567 57.877 56.287 0.039 0.000 0.931 109 K CB -0.156 32.349 32.500 0.008 0.000 0.714 109 K HN 0.401 nan 8.250 nan 0.000 0.440 110 D N 0.454 120.730 120.400 -0.206 0.000 2.097 110 D HA -0.154 4.486 4.640 0.001 0.000 0.195 110 D C 1.842 177.932 176.300 -0.350 0.000 0.989 110 D CA 1.344 55.188 54.000 -0.259 0.000 0.827 110 D CB -0.165 40.437 40.800 -0.331 0.000 0.966 110 D HN 0.204 nan 8.370 nan 0.000 0.456 111 A N 0.629 123.092 122.820 -0.595 0.000 1.908 111 A HA -0.193 4.128 4.320 0.001 0.000 0.218 111 A C 2.034 179.241 177.584 -0.629 0.000 1.181 111 A CA 1.174 52.716 52.037 -0.824 0.000 0.627 111 A CB -0.985 17.191 19.000 -1.373 0.000 0.818 111 A HN 0.126 nan 8.150 nan 0.000 0.445 112 F N -0.254 119.502 119.950 -0.322 0.000 2.293 112 F HA -0.041 4.486 4.527 0.001 0.000 0.300 112 F C 2.329 178.080 175.800 -0.082 0.000 1.086 112 F CA 1.476 59.397 58.000 -0.132 0.000 1.375 112 F CB -0.372 38.581 39.000 -0.078 0.000 1.045 112 F HN 0.292 nan 8.300 nan 0.000 0.516 113 E N 0.554 120.774 120.200 0.033 0.000 2.028 113 E HA -0.166 4.184 4.350 0.001 0.000 0.190 113 E C 2.124 178.714 176.600 -0.017 0.000 0.984 113 E CA 0.908 57.308 56.400 0.000 0.000 0.800 113 E CB -0.657 29.018 29.700 -0.043 0.000 0.758 113 E HN 0.230 nan 8.360 nan 0.000 0.448 114 L N 0.132 121.316 121.223 -0.065 0.000 2.079 114 L HA -0.177 4.164 4.340 0.001 0.000 0.210 114 L C 2.425 179.302 176.870 0.011 0.000 1.081 114 L CA 1.636 56.444 54.840 -0.053 0.000 0.752 114 L CB -0.887 41.114 42.059 -0.097 0.000 0.896 114 L HN 0.345 nan 8.230 nan 0.000 0.433 115 C N -0.314 119.029 119.300 0.072 0.000 2.398 115 C HA -0.231 4.230 4.460 0.001 0.000 0.276 115 C C 2.833 177.920 174.990 0.161 0.000 1.222 115 C CA 1.198 60.345 59.018 0.215 0.000 1.746 115 C CB -0.819 27.114 27.740 0.322 0.000 2.039 115 C HN 0.496 nan 8.230 nan 0.000 0.470 116 K N -0.289 120.174 120.400 0.106 0.000 2.286 116 K HA -0.172 4.149 4.320 0.001 0.000 0.203 116 K C 1.796 178.397 176.600 0.001 0.000 1.045 116 K CA 1.886 58.202 56.287 0.048 0.000 0.935 116 K CB -0.249 32.262 32.500 0.019 0.000 0.737 116 K HN 0.784 nan 8.250 nan 0.000 0.460 117 T N -3.412 111.131 114.554 -0.018 0.000 3.100 117 T HA 0.047 4.398 4.350 0.001 0.000 0.253 117 T C 1.376 176.009 174.700 -0.111 0.000 1.118 117 T CA 0.971 63.039 62.100 -0.054 0.000 1.058 117 T CB 0.372 69.207 68.868 -0.054 0.000 0.953 117 T HN -0.014 nan 8.240 nan 0.000 0.515 118 T N -0.223 114.233 114.554 -0.164 0.000 3.250 118 T HA 0.409 4.760 4.350 0.001 0.000 0.265 118 T C -0.498 173.865 174.700 -0.561 0.000 0.973 118 T CA -0.172 61.667 62.100 -0.435 0.000 1.040 118 T CB 0.285 68.760 68.868 -0.656 0.000 1.167 118 T HN 0.316 nan 8.240 nan 0.000 0.471 119 F N 1.500 121.497 119.950 0.078 0.000 2.532 119 F HA 0.553 5.080 4.527 0.001 0.000 0.321 119 F C -2.801 173.054 175.800 0.092 0.000 1.089 119 F CA -3.055 55.005 58.000 0.100 0.000 0.926 119 F CB 0.812 39.894 39.000 0.136 0.000 1.168 119 F HN -0.235 nan 8.300 nan 0.000 0.459 120 P HA 0.142 nan 4.420 nan 0.000 0.263 120 P C -0.643 176.762 177.300 0.175 0.000 1.195 120 P CA 0.296 63.489 63.100 0.155 0.000 0.762 120 P CB 0.531 32.394 31.700 0.271 0.000 0.799 121 T N 3.528 118.038 114.554 -0.072 0.000 2.908 121 T HA 0.704 5.055 4.350 0.001 0.000 0.290 121 T C -0.747 173.789 174.700 -0.273 0.000 1.034 121 T CA -0.164 61.962 62.100 0.042 0.000 1.010 121 T CB 0.682 69.632 68.868 0.137 0.000 1.068 121 T HN 0.062 nan 8.240 nan 0.000 0.481 122 F N 0.998 121.012 119.950 0.107 0.000 2.596 122 F HA 0.545 5.072 4.527 0.001 0.000 0.311 122 F C -0.120 175.615 175.800 -0.107 0.000 1.116 122 F CA -0.779 57.228 58.000 0.012 0.000 0.957 122 F CB 2.547 41.567 39.000 0.033 0.000 1.250 122 F HN 0.539 nan 8.300 nan 0.000 0.444 123 T N 1.210 115.787 114.554 0.038 0.000 3.011 123 T HA 0.729 5.080 4.350 0.001 0.000 0.303 123 T C -0.987 173.679 174.700 -0.057 0.000 0.997 123 T CA -0.455 61.600 62.100 -0.073 0.000 1.007 123 T CB 1.228 70.003 68.868 -0.154 0.000 1.017 123 T HN 0.427 nan 8.240 nan 0.000 0.443 124 I N 2.439 122.954 120.570 -0.091 0.000 2.411 124 I HA 0.410 4.580 4.170 0.001 0.000 0.284 124 I C 0.452 176.532 176.117 -0.060 0.000 1.012 124 I CA -0.918 60.329 61.300 -0.088 0.000 1.119 124 I CB 1.742 39.640 38.000 -0.171 0.000 1.261 124 I HN 0.534 nan 8.210 nan 0.000 0.448 125 R N 5.032 125.509 120.500 -0.039 0.000 2.458 125 R HA 0.263 4.603 4.340 0.001 0.000 0.303 125 R C 1.040 177.334 176.300 -0.010 0.000 1.013 125 R CA 1.401 57.486 56.100 -0.025 0.000 1.026 125 R CB 0.230 30.515 30.300 -0.024 0.000 0.948 125 R HN 0.990 nan 8.270 nan 0.000 0.417 126 G N 2.348 111.152 108.800 0.007 0.000 2.176 126 G HA2 -0.228 3.733 3.960 0.001 0.000 0.232 126 G HA3 -0.228 3.733 3.960 0.001 0.000 0.232 126 G C -0.443 174.480 174.900 0.038 0.000 0.986 126 G CA -0.032 45.085 45.100 0.028 0.000 0.643 126 G HN 0.536 nan 8.290 nan 0.000 0.522 127 V N 1.441 121.363 119.914 0.013 0.000 2.487 127 V HA 0.468 4.589 4.120 0.001 0.000 0.298 127 V C 0.305 176.415 176.094 0.026 0.000 1.028 127 V CA -0.963 61.338 62.300 0.001 0.000 0.860 127 V CB 1.712 33.492 31.823 -0.072 0.000 0.991 127 V HN 0.371 nan 8.190 nan 0.000 0.427 128 E N 2.464 122.703 120.200 0.065 0.000 2.366 128 E HA 0.370 4.721 4.350 0.001 0.000 0.266 128 E C 1.117 177.774 176.600 0.095 0.000 1.051 128 E CA 0.180 56.649 56.400 0.115 0.000 0.884 128 E CB 1.497 31.292 29.700 0.158 0.000 1.006 128 E HN 0.783 nan 8.360 nan 0.000 0.417 129 A N 3.304 126.234 122.820 0.183 0.000 1.940 129 A HA -0.258 4.062 4.320 0.001 0.000 0.219 129 A C 1.678 179.324 177.584 0.104 0.000 1.176 129 A CA 2.200 54.382 52.037 0.242 0.000 0.631 129 A CB -0.547 18.741 19.000 0.480 0.000 0.814 129 A HN 0.788 nan 8.150 nan 0.000 0.446 130 D N 0.458 120.880 120.400 0.037 0.000 2.144 130 D HA -0.096 4.544 4.640 0.001 0.000 0.200 130 D C 0.389 176.517 176.300 -0.287 0.000 0.978 130 D CA 0.944 54.694 54.000 -0.417 0.000 0.833 130 D CB -0.765 39.853 40.800 -0.304 0.000 0.961 130 D HN 0.422 nan 8.370 nan 0.000 0.470 134 A N -0.960 121.775 122.820 -0.141 0.000 1.969 134 A HA 0.073 4.393 4.320 0.001 0.000 0.218 134 A C 1.901 179.500 177.584 0.025 0.000 1.169 134 A CA 1.986 53.968 52.037 -0.091 0.000 0.635 134 A CB -0.666 18.265 19.000 -0.115 0.000 0.810 134 A HN 0.965 nan 8.150 nan 0.000 0.445 135 Y N 0.376 120.636 120.300 -0.067 0.000 2.184 135 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 135 Y C 1.942 177.778 175.900 -0.106 0.000 1.129 135 Y CA 1.178 59.241 58.100 -0.061 0.000 1.144 135 Y CB -0.430 38.042 38.460 0.019 0.000 0.995 135 Y HN 0.261 nan 8.280 nan 0.000 0.513 136 I N -1.222 119.276 120.570 -0.121 0.000 2.127 136 I HA -0.323 3.847 4.170 0.001 0.000 0.241 136 I C 2.359 178.378 176.117 -0.163 0.000 1.075 136 I CA 1.405 62.568 61.300 -0.229 0.000 1.334 136 I CB -0.856 37.082 38.000 -0.104 0.000 1.040 136 I HN -0.032 nan 8.210 nan 0.000 0.405 137 V N 0.708 120.565 119.914 -0.095 0.000 2.252 137 V HA -0.360 3.760 4.120 0.001 0.000 0.249 137 V C 2.517 178.574 176.094 -0.062 0.000 1.056 137 V CA 2.020 64.278 62.300 -0.071 0.000 1.022 137 V CB -0.746 31.036 31.823 -0.068 0.000 0.641 137 V HN 0.384 nan 8.190 nan 0.000 0.445 138 K N -0.845 119.507 120.400 -0.080 0.000 2.009 138 K HA -0.214 4.106 4.320 0.001 0.000 0.210 138 K C 2.113 178.655 176.600 -0.097 0.000 1.049 138 K CA 1.576 57.821 56.287 -0.071 0.000 0.929 138 K CB -0.400 32.071 32.500 -0.048 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.440 139 L N 0.859 121.936 121.223 -0.243 0.000 2.017 139 L HA -0.119 4.222 4.340 0.001 0.000 0.208 139 L C 1.925 178.750 176.870 -0.075 0.000 1.073 139 L CA 1.732 56.405 54.840 -0.277 0.000 0.745 139 L CB -0.092 41.616 42.059 -0.585 0.000 0.894 139 L HN 0.311 nan 8.230 nan 0.000 0.432 140 I N -6.407 114.127 120.570 -0.061 0.000 4.442 140 I HA 0.379 4.549 4.170 0.001 0.000 0.331 140 I C 1.817 177.931 176.117 -0.005 0.000 1.364 140 I CA 0.507 61.784 61.300 -0.038 0.000 1.207 140 I CB -0.576 37.438 38.000 0.023 0.000 1.298 140 I HN 0.012 nan 8.210 nan 0.000 0.463 141 G N 3.082 111.906 108.800 0.039 0.000 2.503 141 G HA2 -0.342 3.619 3.960 0.001 0.000 0.221 141 G HA3 -0.342 3.619 3.960 0.001 0.000 0.221 141 G C 1.618 176.556 174.900 0.063 0.000 1.131 141 G CA 1.733 46.868 45.100 0.059 0.000 0.756 141 G HN 0.785 nan 8.290 nan 0.000 0.572 142 H N 0.185 119.274 119.070 0.033 0.000 2.546 142 H HA 0.151 4.707 4.556 0.001 0.000 0.277 142 H C 1.899 177.208 175.328 -0.031 0.000 1.004 142 H CA 0.402 56.449 56.048 -0.001 0.000 1.231 142 H CB -0.427 29.315 29.762 -0.033 0.000 1.382 142 H HN 0.358 nan 8.280 nan 0.000 0.580 143 L N 0.184 120.950 121.223 -0.763 0.000 2.627 143 L HA 0.127 4.468 4.340 0.001 0.000 0.233 143 L C -0.268 176.128 176.870 -0.788 0.000 1.144 143 L CA 0.113 54.485 54.840 -0.780 0.000 0.892 143 L CB -0.240 41.255 42.059 -0.940 0.000 1.039 143 L HN 0.112 nan 8.230 nan 0.000 0.442 144 Y N -2.126 118.102 120.300 -0.121 0.000 2.638 144 Y HA 0.233 4.784 4.550 0.001 0.000 0.339 144 Y C 0.868 176.768 175.900 -0.001 0.000 1.084 144 Y CA -1.170 56.911 58.100 -0.031 0.000 1.068 144 Y CB 0.788 39.244 38.460 -0.007 0.000 1.294 144 Y HN -0.201 nan 8.280 nan 0.000 0.480 145 D N -0.562 119.975 120.400 0.228 0.000 2.091 145 D HA -0.067 4.573 4.640 0.001 0.000 0.199 145 D C -0.027 176.379 176.300 0.178 0.000 0.980 145 D CA 1.825 55.933 54.000 0.180 0.000 0.831 145 D CB 0.161 41.083 40.800 0.203 0.000 0.987 145 D HN 0.519 nan 8.370 nan 0.000 0.460 146 H N -1.405 117.753 119.070 0.148 0.000 2.928 146 H HA 0.484 5.040 4.556 0.001 0.000 0.371 146 H C -1.406 173.929 175.328 0.012 0.000 1.186 146 H CA -0.691 55.386 56.048 0.048 0.000 1.134 146 H CB 2.207 32.027 29.762 0.098 0.000 1.824 146 H HN -0.323 nan 8.280 nan 0.000 0.554 147 V N 2.681 122.487 119.914 -0.180 0.000 2.540 147 V HA 0.238 4.358 4.120 0.001 0.000 0.302 147 V C -1.175 174.820 176.094 -0.165 0.000 1.035 147 V CA -0.575 61.659 62.300 -0.110 0.000 0.873 147 V CB 1.451 33.181 31.823 -0.155 0.000 0.992 147 V HN 0.693 nan 8.190 nan 0.000 0.428 148 W N 5.290 126.569 121.300 -0.036 0.000 2.362 148 W HA 0.658 5.318 4.660 0.001 0.000 0.316 148 W C -0.521 175.975 176.519 -0.038 0.000 1.024 148 W CA -0.464 56.808 57.345 -0.122 0.000 1.270 148 W CB 1.458 30.647 29.460 -0.451 0.000 1.273 148 W HN 0.346 nan 8.180 nan 0.000 0.424 149 L N 6.079 127.441 121.223 0.231 0.000 2.283 149 L HA 0.311 4.651 4.340 0.001 0.000 0.287 149 L C 0.046 177.083 176.870 0.279 0.000 1.073 149 L CA -0.659 54.369 54.840 0.314 0.000 0.822 149 L CB 0.207 42.499 42.059 0.389 0.000 1.186 149 L HN 0.241 nan 8.230 nan 0.000 0.436 150 I N 3.020 123.728 120.570 0.230 0.000 2.276 150 I HA 0.273 4.443 4.170 0.001 0.000 0.290 150 I C 0.343 176.448 176.117 -0.019 0.000 1.109 150 I CA 0.508 61.924 61.300 0.194 0.000 1.229 150 I CB 0.159 38.302 38.000 0.238 0.000 1.452 150 I HN 0.578 nan 8.210 nan 0.000 0.497 151 S N 3.223 118.849 115.700 -0.123 0.000 2.550 151 S HA 0.439 4.910 4.470 0.001 0.000 0.270 151 S C 0.617 175.062 174.600 -0.258 0.000 1.145 151 S CA -0.224 57.760 58.200 -0.359 0.000 0.852 151 S CB 1.696 64.311 63.200 -0.975 0.000 1.119 151 S HN 0.661 nan 8.310 nan 0.000 0.465 152 T N -0.468 113.946 114.554 -0.233 0.000 3.069 152 T HA 0.261 4.612 4.350 0.001 0.000 0.252 152 T C -0.027 174.559 174.700 -0.190 0.000 1.053 152 T CA 0.042 62.030 62.100 -0.187 0.000 0.964 152 T CB -0.265 68.544 68.868 -0.098 0.000 1.005 152 T HN 0.440 nan 8.240 nan 0.000 0.532 153 D N 0.955 121.211 120.400 -0.240 0.000 2.347 153 D HA 0.479 5.119 4.640 0.001 0.000 0.235 153 D C 1.465 177.749 176.300 -0.026 0.000 1.149 153 D CA -0.244 53.679 54.000 -0.129 0.000 0.850 153 D CB 0.901 41.594 40.800 -0.179 0.000 1.061 153 D HN 0.166 nan 8.370 nan 0.000 0.487 154 G N 3.095 111.923 108.800 0.047 0.000 2.509 154 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 154 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 154 G C 1.045 176.128 174.900 0.305 0.000 1.124 154 G CA 0.124 45.326 45.100 0.170 0.000 0.776 154 G HN 0.497 nan 8.290 nan 0.000 0.547 155 D N -0.040 120.544 120.400 0.307 0.000 2.310 155 D HA -0.065 4.575 4.640 0.001 0.000 0.212 155 D C 1.542 178.022 176.300 0.300 0.000 0.965 155 D CA 0.317 54.467 54.000 0.250 0.000 0.879 155 D CB -0.147 40.749 40.800 0.160 0.000 0.921 155 D HN 0.466 nan 8.370 nan 0.000 0.510 156 W N 1.328 122.668 121.300 0.066 0.000 2.699 156 W HA -0.011 4.650 4.660 0.001 0.000 0.249 156 W C 1.256 177.809 176.519 0.057 0.000 1.280 156 W CA 0.077 57.453 57.345 0.052 0.000 1.345 156 W CB -0.233 29.253 29.460 0.044 0.000 1.128 156 W HN -0.101 nan 8.180 nan 0.000 0.642 157 D N -1.058 119.510 120.400 0.280 0.000 2.392 157 D HA -0.096 4.545 4.640 0.001 0.000 0.228 157 D C 2.007 178.432 176.300 0.208 0.000 1.003 157 D CA 1.406 55.511 54.000 0.175 0.000 0.917 157 D CB -0.449 40.356 40.800 0.010 0.000 0.890 157 D HN 0.157 nan 8.370 nan 0.000 0.532 158 T N -2.215 112.470 114.554 0.219 0.000 3.118 158 T HA 0.031 4.381 4.350 0.001 0.000 0.260 158 T C 1.789 176.520 174.700 0.050 0.000 1.139 158 T CA 0.264 62.450 62.100 0.142 0.000 1.085 158 T CB -0.024 68.837 68.868 -0.013 0.000 0.934 158 T HN 0.163 nan 8.240 nan 0.000 0.518 159 L N 0.088 121.330 121.223 0.032 0.000 2.585 159 L HA 0.397 4.737 4.340 0.001 0.000 0.226 159 L C 0.618 177.486 176.870 -0.004 0.000 1.113 159 L CA -0.209 54.622 54.840 -0.015 0.000 0.876 159 L CB -0.074 41.952 42.059 -0.055 0.000 1.072 159 L HN 0.223 nan 8.230 nan 0.000 0.468 160 L N 0.933 122.174 121.223 0.031 0.000 2.490 160 L HA 0.116 4.457 4.340 0.001 0.000 0.274 160 L C 0.702 177.578 176.870 0.010 0.000 1.201 160 L CA 0.521 55.373 54.840 0.020 0.000 0.869 160 L CB 0.520 42.615 42.059 0.060 0.000 1.123 160 L HN 0.253 nan 8.230 nan 0.000 0.484 161 T N -2.525 112.018 114.554 -0.017 0.000 2.618 161 T HA 0.176 4.526 4.350 0.001 0.000 0.293 161 T C 0.338 175.033 174.700 -0.008 0.000 1.093 161 T CA -0.339 61.751 62.100 -0.017 0.000 1.061 161 T CB 1.338 70.177 68.868 -0.049 0.000 1.498 161 T HN 0.644 nan 8.240 nan 0.000 0.494 162 D N -0.355 120.038 120.400 -0.012 0.000 2.349 162 D HA 0.070 4.711 4.640 0.001 0.000 0.224 162 D C 0.901 177.176 176.300 -0.041 0.000 1.029 162 D CA 0.191 54.206 54.000 0.025 0.000 0.879 162 D CB 0.094 40.911 40.800 0.030 0.000 0.906 162 D HN 0.660 nan 8.370 nan 0.000 0.528 163 K N -0.029 120.226 120.400 -0.243 0.000 2.438 163 K HA 0.242 4.563 4.320 0.001 0.000 0.206 163 K C -0.446 175.587 176.600 -0.946 0.000 1.081 163 K CA -0.107 55.807 56.287 -0.621 0.000 1.053 163 K CB 2.534 34.861 32.500 -0.288 0.000 0.908 163 K HN -0.079 nan 8.250 nan 0.000 0.556 164 V N 1.651 121.245 119.914 -0.534 0.000 2.419 164 V HA 0.278 4.398 4.120 0.001 0.000 0.287 164 V C -0.687 175.255 176.094 -0.254 0.000 1.017 164 V CA -0.695 61.378 62.300 -0.378 0.000 0.844 164 V CB 1.527 33.235 31.823 -0.191 0.000 1.011 164 V HN 0.063 nan 8.190 nan 0.000 0.429 165 S N 4.111 119.570 115.700 -0.402 0.000 2.648 165 S HA 0.748 5.219 4.470 0.001 0.000 0.305 165 S C -0.403 174.011 174.600 -0.310 0.000 1.094 165 S CA -0.820 57.067 58.200 -0.522 0.000 0.983 165 S CB 2.414 64.878 63.200 -1.227 0.000 1.101 165 S HN 0.748 nan 8.310 nan 0.000 0.514 166 R N 0.494 120.953 120.500 -0.069 0.000 2.778 166 R HA 0.614 4.954 4.340 0.001 0.000 0.277 166 R C -1.919 174.628 176.300 0.412 0.000 0.977 166 R CA -0.617 55.598 56.100 0.192 0.000 0.950 166 R CB 0.980 31.374 30.300 0.156 0.000 1.165 166 R HN 0.600 nan 8.270 nan 0.000 0.474 167 F N 2.322 122.405 119.950 0.222 0.000 2.496 167 F HA 0.365 4.893 4.527 0.001 0.000 0.341 167 F C -1.078 174.769 175.800 0.078 0.000 1.134 167 F CA -0.347 57.754 58.000 0.168 0.000 0.968 167 F CB 1.896 40.928 39.000 0.053 0.000 1.205 167 F HN 0.400 nan 8.300 nan 0.000 0.436 168 S N 5.316 120.600 115.700 -0.693 0.000 2.462 168 S HA 0.379 4.849 4.470 0.001 0.000 0.294 168 S C 0.687 174.753 174.600 -0.890 0.000 1.144 168 S CA -0.379 57.468 58.200 -0.589 0.000 1.088 168 S CB 0.491 63.564 63.200 -0.212 0.000 1.009 168 S HN 0.646 nan 8.310 nan 0.000 0.484 169 F N 2.814 122.446 119.950 -0.530 0.000 2.187 169 F HA 0.019 4.546 4.527 0.001 0.000 0.295 169 F C 2.678 178.358 175.800 -0.200 0.000 1.091 169 F CA 1.246 59.066 58.000 -0.299 0.000 1.308 169 F CB -0.603 38.303 39.000 -0.156 0.000 1.030 169 F HN 0.539 nan 8.300 nan 0.000 0.487 170 T N -1.313 113.251 114.554 0.016 0.000 2.897 170 T HA -0.166 4.184 4.350 0.001 0.000 0.271 170 T C 1.820 176.500 174.700 -0.032 0.000 1.084 170 T CA 1.895 63.988 62.100 -0.011 0.000 1.123 170 T CB -0.537 68.317 68.868 -0.023 0.000 0.865 170 T HN 0.440 nan 8.240 nan 0.000 0.496 171 T N -1.977 112.535 114.554 -0.070 0.000 2.954 171 T HA 0.259 4.609 4.350 0.001 0.000 0.252 171 T C 0.823 175.472 174.700 -0.085 0.000 0.983 171 T CA -0.393 61.674 62.100 -0.055 0.000 0.941 171 T CB 0.168 69.029 68.868 -0.012 0.000 1.141 171 T HN 0.280 nan 8.240 nan 0.000 0.500 172 R N 0.674 121.062 120.500 -0.186 0.000 3.656 172 R HA -0.103 4.237 4.340 0.001 0.000 0.297 172 R C -0.191 176.059 176.300 -0.084 0.000 1.166 172 R CA 0.373 56.385 56.100 -0.146 0.000 0.799 172 R CB -1.596 28.705 30.300 0.001 0.000 1.285 172 R HN 0.495 nan 8.270 nan 0.000 0.477 173 R N 0.444 120.813 120.500 -0.218 0.000 2.902 173 R HA 0.451 4.791 4.340 0.001 0.000 0.258 173 R C -0.360 175.820 176.300 -0.200 0.000 1.071 173 R CA -0.788 55.188 56.100 -0.207 0.000 1.024 173 R CB 1.384 31.462 30.300 -0.370 0.000 1.184 173 R HN 0.115 nan 8.270 nan 0.000 0.492 174 E N 0.805 120.844 120.200 -0.269 0.000 2.266 174 E HA 0.321 4.671 4.350 0.001 0.000 0.268 174 E C -1.558 174.734 176.600 -0.513 0.000 0.879 174 E CA -0.630 55.741 56.400 -0.049 0.000 0.762 174 E CB 2.101 32.004 29.700 0.337 0.000 1.199 174 E HN 0.360 nan 8.360 nan 0.000 0.422 175 Y N 1.233 121.451 120.300 -0.137 0.000 2.338 175 Y HA 0.342 4.892 4.550 0.001 0.000 0.333 175 Y C 0.209 175.931 175.900 -0.296 0.000 0.968 175 Y CA -0.725 57.285 58.100 -0.150 0.000 1.123 175 Y CB 1.189 39.554 38.460 -0.158 0.000 1.165 175 Y HN 0.441 nan 8.280 nan 0.000 0.452 176 H N 1.999 121.173 119.070 0.174 0.000 2.754 176 H HA 0.224 4.781 4.556 0.001 0.000 0.352 176 H C 0.613 176.022 175.328 0.134 0.000 1.213 176 H CA -0.845 55.269 56.048 0.110 0.000 1.244 176 H CB 2.496 32.304 29.762 0.078 0.000 1.843 176 H HN 0.651 nan 8.280 nan 0.000 0.587 177 L N 1.676 123.029 121.223 0.217 0.000 2.131 177 L HA -0.148 4.192 4.340 0.001 0.000 0.210 177 L C 2.357 179.311 176.870 0.140 0.000 1.092 177 L CA 1.505 56.434 54.840 0.148 0.000 0.759 177 L CB -0.519 41.603 42.059 0.104 0.000 0.903 177 L HN 0.535 nan 8.230 nan 0.000 0.435 178 R N -0.476 120.111 120.500 0.146 0.000 2.120 178 R HA -0.059 4.282 4.340 0.001 0.000 0.234 178 R C 0.391 176.753 176.300 0.104 0.000 1.123 178 R CA 0.832 56.993 56.100 0.101 0.000 0.975 178 R CB -1.114 29.230 30.300 0.073 0.000 0.866 178 R HN 0.365 nan 8.270 nan 0.000 0.446 182 E N 0.221 120.271 120.200 -0.250 0.000 2.085 182 E HA -0.259 4.092 4.350 0.001 0.000 0.194 182 E C 1.035 177.373 176.600 -0.437 0.000 0.994 182 E CA 2.301 58.472 56.400 -0.382 0.000 0.801 182 E CB -0.252 29.203 29.700 -0.409 0.000 0.743 182 E HN 0.803 nan 8.360 nan 0.000 0.453 183 H N -2.342 116.572 119.070 -0.261 0.000 2.525 183 H HA 0.110 4.667 4.556 0.001 0.000 0.275 183 H C 1.102 175.920 175.328 -0.850 0.000 0.984 183 H CA 0.894 56.667 56.048 -0.459 0.000 1.264 183 H CB 0.418 29.947 29.762 -0.388 0.000 1.432 183 H HN 0.214 nan 8.280 nan 0.000 0.549 184 H N -1.231 117.694 119.070 -0.242 0.000 3.398 184 H HA 0.163 4.719 4.556 0.001 0.000 0.260 184 H C 0.107 175.226 175.328 -0.348 0.000 1.189 184 H CA 0.039 55.871 56.048 -0.361 0.000 1.145 184 H CB 0.558 29.870 29.762 -0.750 0.000 1.599 184 H HN 0.297 nan 8.280 nan 0.000 0.615 185 N N 0.508 118.935 118.700 -0.455 0.000 2.818 185 N HA -0.174 4.566 4.740 0.001 0.000 0.250 185 N C -0.619 174.527 175.510 -0.607 0.000 1.108 185 N CA 0.715 53.359 53.050 -0.676 0.000 0.745 185 N CB -0.727 37.561 38.487 -0.332 0.000 1.104 185 N HN 0.210 nan 8.380 nan 0.000 0.557 186 V N -5.536 114.172 119.914 -0.344 0.000 3.232 186 V HA 0.554 4.674 4.120 0.001 0.000 0.303 186 V C 0.103 176.218 176.094 0.034 0.000 1.311 186 V CA -0.583 61.599 62.300 -0.197 0.000 1.061 186 V CB 1.959 33.817 31.823 0.058 0.000 1.085 186 V HN -0.127 nan 8.190 nan 0.000 0.447 187 D N 0.832 121.296 120.400 0.106 0.000 2.301 187 D HA 0.186 4.826 4.640 0.001 0.000 0.206 187 D C 0.034 176.392 176.300 0.096 0.000 0.979 187 D CA 1.566 55.631 54.000 0.109 0.000 0.874 187 D CB 0.419 41.289 40.800 0.117 0.000 0.968 187 D HN 0.982 nan 8.370 nan 0.000 0.510 188 D N -2.112 118.354 120.400 0.110 0.000 2.643 188 D HA 0.119 4.759 4.640 0.001 0.000 0.283 188 D C 0.877 177.257 176.300 0.135 0.000 1.242 188 D CA -0.786 53.275 54.000 0.102 0.000 0.863 188 D CB 1.271 42.125 40.800 0.089 0.000 1.382 188 D HN -0.297 nan 8.370 nan 0.000 0.444 189 V N -0.320 119.669 119.914 0.126 0.000 2.324 189 V HA -0.231 3.889 4.120 0.001 0.000 0.250 189 V C 2.264 178.452 176.094 0.156 0.000 1.060 189 V CA 2.466 64.864 62.300 0.163 0.000 1.042 189 V CB -0.761 31.123 31.823 0.102 0.000 0.650 189 V HN 0.710 nan 8.190 nan 0.000 0.450 190 E N -0.110 120.156 120.200 0.109 0.000 2.106 190 E HA -0.209 4.142 4.350 0.001 0.000 0.192 190 E C 2.281 178.951 176.600 0.116 0.000 0.984 190 E CA 1.398 57.850 56.400 0.088 0.000 0.806 190 E CB -0.203 29.537 29.700 0.067 0.000 0.750 190 E HN 0.645 nan 8.360 nan 0.000 0.458 191 Q N -1.102 118.792 119.800 0.157 0.000 2.119 191 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 191 Q C 1.874 178.022 176.000 0.246 0.000 0.972 191 Q CA 1.016 56.937 55.803 0.196 0.000 0.847 191 Q CB -0.229 28.646 28.738 0.229 0.000 0.903 191 Q HN 0.312 nan 8.270 nan 0.000 0.433 192 F N 1.531 121.510 119.950 0.048 0.000 2.126 192 F HA -0.193 4.334 4.527 0.001 0.000 0.299 192 F C 1.817 177.623 175.800 0.011 0.000 1.096 192 F CA 1.127 59.132 58.000 0.010 0.000 1.255 192 F CB -0.406 38.560 39.000 -0.056 0.000 0.997 192 F HN -0.028 nan 8.300 nan 0.000 0.479 193 I N -0.817 119.738 120.570 -0.026 0.000 2.226 193 I HA -0.316 3.855 4.170 0.001 0.000 0.245 193 I C 2.506 178.596 176.117 -0.045 0.000 1.100 193 I CA 1.395 62.621 61.300 -0.123 0.000 1.374 193 I CB -0.807 37.165 38.000 -0.047 0.000 1.057 193 I HN -0.006 nan 8.210 nan 0.000 0.413 194 S N 0.784 116.503 115.700 0.033 0.000 2.359 194 S HA -0.180 4.290 4.470 0.001 0.000 0.224 194 S C 1.922 176.557 174.600 0.059 0.000 1.035 194 S CA 1.330 59.559 58.200 0.048 0.000 1.018 194 S CB -0.417 62.832 63.200 0.082 0.000 0.876 194 S HN 0.274 nan 8.310 nan 0.000 0.448 195 L N 2.144 123.432 121.223 0.108 0.000 2.017 195 L HA -0.050 4.290 4.340 0.001 0.000 0.208 195 L C 2.119 179.027 176.870 0.063 0.000 1.073 195 L CA 1.828 56.746 54.840 0.130 0.000 0.745 195 L CB -0.641 41.553 42.059 0.225 0.000 0.894 195 L HN 0.045 nan 8.230 nan 0.000 0.432 196 K N -0.384 120.009 120.400 -0.012 0.000 2.113 196 K HA -0.140 4.180 4.320 0.001 0.000 0.208 196 K C 1.988 178.568 176.600 -0.034 0.000 1.047 196 K CA 1.513 57.756 56.287 -0.073 0.000 0.928 196 K CB -0.579 31.784 32.500 -0.229 0.000 0.716 196 K HN 0.497 nan 8.250 nan 0.000 0.446 197 A N 0.915 123.718 122.820 -0.029 0.000 1.970 197 A HA 0.030 4.351 4.320 0.001 0.000 0.216 197 A C 1.542 179.121 177.584 -0.008 0.000 1.170 197 A CA 0.428 52.452 52.037 -0.022 0.000 0.645 197 A CB -0.098 18.883 19.000 -0.032 0.000 0.816 197 A HN 0.114 nan 8.150 nan 0.000 0.447 201 D N -0.219 120.201 120.400 0.033 0.000 2.323 201 D HA 0.283 4.923 4.640 0.001 0.000 0.242 201 D C 1.036 177.353 176.300 0.027 0.000 1.347 201 D CA -0.630 53.392 54.000 0.035 0.000 0.988 201 D CB 1.691 42.517 40.800 0.044 0.000 1.314 201 D HN 0.237 nan 8.370 nan 0.000 0.564 202 L N 3.957 125.192 121.223 0.020 0.000 1.990 202 L HA 0.056 4.396 4.340 0.001 0.000 0.213 202 L C 2.224 179.091 176.870 -0.005 0.000 1.072 202 L CA 2.741 57.586 54.840 0.008 0.000 0.755 202 L CB -0.625 41.438 42.059 0.006 0.000 0.889 202 L HN 0.573 nan 8.230 nan 0.000 0.432 203 G N -1.703 107.093 108.800 -0.006 0.000 2.450 203 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 203 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 203 G C 0.998 175.868 174.900 -0.049 0.000 1.130 203 G CA 1.095 46.181 45.100 -0.025 0.000 0.760 203 G HN 0.480 nan 8.290 nan 0.000 0.557 204 D N -0.782 119.594 120.400 -0.040 0.000 2.349 204 D HA 0.101 4.741 4.640 0.001 0.000 0.214 204 D C 0.935 177.174 176.300 -0.101 0.000 1.063 204 D CA -0.067 53.868 54.000 -0.108 0.000 0.847 204 D CB 0.056 40.847 40.800 -0.015 0.000 0.933 204 D HN 0.230 nan 8.370 nan 0.000 0.513 205 N N -0.027 118.651 118.700 -0.037 0.000 2.780 205 N HA -0.188 4.552 4.740 0.001 0.000 0.248 205 N C -1.264 174.267 175.510 0.035 0.000 1.102 205 N CA 0.267 53.310 53.050 -0.010 0.000 0.697 205 N CB -1.350 37.117 38.487 -0.033 0.000 1.028 205 N HN 0.181 nan 8.380 nan 0.000 0.554 206 I N 0.900 121.501 120.570 0.052 0.000 2.321 206 I HA 0.238 4.408 4.170 0.001 0.000 0.291 206 I C 1.060 177.203 176.117 0.044 0.000 0.998 206 I CA -0.585 60.757 61.300 0.071 0.000 1.227 206 I CB 1.177 39.231 38.000 0.091 0.000 1.368 206 I HN 0.131 nan 8.210 nan 0.000 0.466 207 R N 4.796 125.319 120.500 0.039 0.000 2.438 207 R HA 0.553 4.894 4.340 0.001 0.000 0.287 207 R C -0.011 176.306 176.300 0.028 0.000 1.077 207 R CA -0.080 56.038 56.100 0.030 0.000 1.034 207 R CB 0.789 31.105 30.300 0.027 0.000 0.993 207 R HN 0.827 nan 8.270 nan 0.000 0.459 208 G N 1.544 110.359 108.800 0.026 0.000 3.042 208 G HA2 0.367 4.328 3.960 0.001 0.000 0.278 208 G HA3 0.367 4.328 3.960 0.001 0.000 0.278 208 G C -1.037 173.879 174.900 0.028 0.000 1.371 208 G CA -0.763 44.352 45.100 0.025 0.000 1.009 208 G HN 0.481 nan 8.290 nan 0.000 0.523 209 V N 1.148 121.081 119.914 0.031 0.000 2.540 209 V HA 0.043 4.163 4.120 0.001 0.000 0.297 209 V C 0.962 177.084 176.094 0.047 0.000 1.024 209 V CA 0.061 62.385 62.300 0.039 0.000 1.105 209 V CB 0.995 32.847 31.823 0.049 0.000 0.938 209 V HN 0.750 nan 8.190 nan 0.000 0.482 210 E N 4.117 124.345 120.200 0.047 0.000 2.415 210 E HA 0.250 4.600 4.350 0.001 0.000 0.260 210 E C 1.124 177.767 176.600 0.072 0.000 1.016 210 E CA 0.810 57.239 56.400 0.048 0.000 0.924 210 E CB 0.158 29.883 29.700 0.042 0.000 0.961 210 E HN 1.048 nan 8.360 nan 0.000 0.459 211 G N 4.334 113.166 108.800 0.053 0.000 2.159 211 G HA2 -0.215 3.746 3.960 0.001 0.000 0.227 211 G HA3 -0.215 3.746 3.960 0.001 0.000 0.227 211 G C 0.099 174.984 174.900 -0.025 0.000 0.986 211 G CA 0.083 45.213 45.100 0.050 0.000 0.651 211 G HN 0.548 nan 8.290 nan 0.000 0.523 212 I N 1.181 121.745 120.570 -0.011 0.000 2.410 212 I HA 0.625 4.795 4.170 0.001 0.000 0.286 212 I C 0.883 176.987 176.117 -0.021 0.000 1.009 212 I CA -0.391 60.877 61.300 -0.052 0.000 1.111 212 I CB 1.612 39.630 38.000 0.029 0.000 1.262 212 I HN 0.156 nan 8.210 nan 0.000 0.443 213 G N 2.983 111.759 108.800 -0.039 0.000 2.971 213 G HA2 0.596 4.557 3.960 0.001 0.000 0.235 213 G HA3 0.596 4.557 3.960 0.001 0.000 0.235 213 G C 0.827 175.747 174.900 0.034 0.000 1.351 213 G CA 0.126 45.226 45.100 0.001 0.000 1.039 213 G HN 0.618 nan 8.290 nan 0.000 0.563 214 A N -0.094 122.754 122.820 0.048 0.000 1.859 214 A HA -0.107 4.213 4.320 0.001 0.000 0.218 214 A C 2.241 179.896 177.584 0.118 0.000 1.209 214 A CA 2.399 54.483 52.037 0.078 0.000 0.639 214 A CB -0.716 18.308 19.000 0.041 0.000 0.835 214 A HN 0.593 nan 8.150 nan 0.000 0.450 215 K N -1.185 119.266 120.400 0.085 0.000 2.026 215 K HA -0.128 4.193 4.320 0.001 0.000 0.208 215 K C 2.452 179.121 176.600 0.114 0.000 1.048 215 K CA 1.545 57.911 56.287 0.131 0.000 0.929 215 K CB -0.201 32.343 32.500 0.074 0.000 0.713 215 K HN 0.376 nan 8.250 nan 0.000 0.439 216 R N 0.221 120.728 120.500 0.012 0.000 2.081 216 R HA -0.100 4.240 4.340 0.001 0.000 0.235 216 R C 2.452 178.767 176.300 0.026 0.000 1.131 216 R CA 1.471 57.532 56.100 -0.064 0.000 0.960 216 R CB -0.395 29.740 30.300 -0.275 0.000 0.856 216 R HN 0.348 nan 8.270 nan 0.000 0.436 217 G N -0.388 108.453 108.800 0.068 0.000 2.404 217 G HA2 -0.323 3.637 3.960 0.001 0.000 0.215 217 G HA3 -0.323 3.637 3.960 0.001 0.000 0.215 217 G C 1.193 176.198 174.900 0.176 0.000 1.174 217 G CA 0.623 45.794 45.100 0.117 0.000 0.780 217 G HN 0.365 nan 8.290 nan 0.000 0.537 218 Y N 2.084 122.442 120.300 0.097 0.000 2.128 218 Y HA -0.121 4.429 4.550 0.001 0.000 0.284 218 Y C 2.532 178.509 175.900 0.129 0.000 1.154 218 Y CA 1.724 59.900 58.100 0.127 0.000 1.149 218 Y CB -0.549 37.998 38.460 0.146 0.000 0.976 218 Y HN 0.173 nan 8.280 nan 0.000 0.505 219 N N 0.296 118.900 118.700 -0.161 0.000 2.289 219 N HA -0.164 4.576 4.740 0.001 0.000 0.184 219 N C 1.873 177.357 175.510 -0.044 0.000 1.016 219 N CA 1.671 54.603 53.050 -0.197 0.000 0.872 219 N CB -0.127 38.338 38.487 -0.036 0.000 0.973 219 N HN 0.452 nan 8.380 nan 0.000 0.433 220 I N 0.742 121.363 120.570 0.085 0.000 2.333 220 I HA -0.169 4.002 4.170 0.001 0.000 0.246 220 I C 2.078 178.346 176.117 0.251 0.000 1.106 220 I CA 0.779 62.229 61.300 0.249 0.000 1.411 220 I CB -0.153 37.964 38.000 0.196 0.000 1.082 220 I HN 0.006 nan 8.210 nan 0.000 0.420 221 I N 0.778 121.424 120.570 0.127 0.000 2.202 221 I HA -0.269 3.901 4.170 0.001 0.000 0.242 221 I C 2.756 178.898 176.117 0.041 0.000 1.091 221 I CA 1.137 62.511 61.300 0.124 0.000 1.368 221 I CB -0.382 37.722 38.000 0.173 0.000 1.058 221 I HN 0.180 nan 8.210 nan 0.000 0.410 222 R N 1.363 121.790 120.500 -0.122 0.000 2.127 222 R HA -0.215 4.126 4.340 0.001 0.000 0.238 222 R C 2.003 178.208 176.300 -0.159 0.000 1.134 222 R CA 1.850 57.838 56.100 -0.187 0.000 0.975 222 R CB -0.383 29.623 30.300 -0.491 0.000 0.865 222 R HN 0.451 nan 8.270 nan 0.000 0.447 223 E N -1.431 118.659 120.200 -0.184 0.000 2.075 223 E HA -0.048 4.302 4.350 0.001 0.000 0.190 223 E C 0.988 177.260 176.600 -0.547 0.000 0.969 223 E CA 0.890 57.046 56.400 -0.408 0.000 0.815 223 E CB 0.015 29.356 29.700 -0.600 0.000 0.776 223 E HN 0.433 nan 8.360 nan 0.000 0.457 224 F N -0.259 119.680 119.950 -0.019 0.000 2.731 224 F HA 0.346 4.874 4.527 0.001 0.000 0.298 224 F C 1.164 176.964 175.800 -0.001 0.000 1.106 224 F CA 0.457 58.453 58.000 -0.008 0.000 1.329 224 F CB 1.004 40.001 39.000 -0.005 0.000 1.100 224 F HN 0.187 nan 8.300 nan 0.000 0.592 225 G N 0.403 109.289 108.800 0.143 0.000 2.500 225 G HA2 -0.200 3.760 3.960 0.001 0.000 0.209 225 G HA3 -0.200 3.760 3.960 0.001 0.000 0.209 225 G C -0.782 174.180 174.900 0.105 0.000 1.283 225 G CA -1.069 44.092 45.100 0.101 0.000 0.960 225 G HN 0.062 nan 8.290 nan 0.000 0.528 226 N N -0.219 118.528 118.700 0.079 0.000 2.415 226 N HA 0.253 4.994 4.740 0.001 0.000 0.248 226 N C 1.894 177.425 175.510 0.035 0.000 1.271 226 N CA 0.183 53.270 53.050 0.063 0.000 0.913 226 N CB 1.229 39.746 38.487 0.050 0.000 1.129 226 N HN 0.566 nan 8.380 nan 0.000 0.444 227 V N 1.435 121.356 119.914 0.011 0.000 2.250 227 V HA -0.287 3.833 4.120 0.001 0.000 0.253 227 V C 2.361 178.403 176.094 -0.085 0.000 1.065 227 V CA 1.714 63.987 62.300 -0.046 0.000 1.039 227 V CB -0.586 31.194 31.823 -0.073 0.000 0.647 227 V HN 0.541 nan 8.190 nan 0.000 0.446 228 L N -0.342 120.841 121.223 -0.067 0.000 2.042 228 L HA -0.233 4.108 4.340 0.001 0.000 0.210 228 L C 2.415 179.270 176.870 -0.024 0.000 1.076 228 L CA 1.927 56.729 54.840 -0.064 0.000 0.749 228 L CB -0.858 41.198 42.059 -0.004 0.000 0.893 228 L HN 0.416 nan 8.230 nan 0.000 0.432 229 D N 0.212 120.617 120.400 0.009 0.000 2.117 229 D HA -0.179 4.461 4.640 0.001 0.000 0.197 229 D C 2.234 178.553 176.300 0.030 0.000 0.987 229 D CA 1.342 55.363 54.000 0.034 0.000 0.829 229 D CB -0.162 40.672 40.800 0.056 0.000 0.961 229 D HN 0.362 nan 8.370 nan 0.000 0.460 230 I N 0.524 121.102 120.570 0.014 0.000 2.361 230 I HA -0.202 3.968 4.170 0.001 0.000 0.251 230 I C 2.378 178.457 176.117 -0.064 0.000 1.133 230 I CA 0.477 61.767 61.300 -0.018 0.000 1.413 230 I CB -0.068 37.914 38.000 -0.030 0.000 1.073 230 I HN -0.059 nan 8.210 nan 0.000 0.424 231 I N 0.775 121.292 120.570 -0.087 0.000 2.226 231 I HA -0.318 3.853 4.170 0.001 0.000 0.245 231 I C 2.056 178.165 176.117 -0.014 0.000 1.100 231 I CA 1.490 62.733 61.300 -0.095 0.000 1.374 231 I CB -0.318 37.557 38.000 -0.208 0.000 1.057 231 I HN 0.226 nan 8.210 nan 0.000 0.413 232 D N 0.325 120.730 120.400 0.008 0.000 2.149 232 D HA -0.216 4.424 4.640 0.001 0.000 0.198 232 D C 2.068 178.381 176.300 0.021 0.000 0.990 232 D CA 1.271 55.290 54.000 0.031 0.000 0.839 232 D CB -0.273 40.551 40.800 0.039 0.000 0.948 232 D HN 0.519 nan 8.370 nan 0.000 0.460 233 Q N -0.040 119.766 119.800 0.009 0.000 2.424 233 Q HA 0.125 4.465 4.340 0.001 0.000 0.204 233 Q C 0.577 176.549 176.000 -0.047 0.000 0.933 233 Q CA -0.083 55.721 55.803 0.001 0.000 0.929 233 Q CB 0.361 29.118 28.738 0.031 0.000 1.037 233 Q HN 0.286 nan 8.270 nan 0.000 0.511 234 L N 2.796 123.983 121.223 -0.060 0.000 2.514 234 L HA 0.098 4.439 4.340 0.001 0.000 0.280 234 L C -2.031 174.814 176.870 -0.042 0.000 1.223 234 L CA -1.544 53.252 54.840 -0.074 0.000 0.864 234 L CB -0.452 41.575 42.059 -0.055 0.000 1.118 234 L HN -0.112 nan 8.230 nan 0.000 0.494 235 P HA 0.246 nan 4.420 nan 0.000 0.281 235 P C -0.569 176.665 177.300 -0.111 0.000 1.252 235 P CA -0.323 62.732 63.100 -0.076 0.000 0.778 235 P CB 0.633 32.301 31.700 -0.053 0.000 0.895 236 L N 5.719 126.832 121.223 -0.183 0.000 2.371 236 L HA 0.321 4.661 4.340 0.001 0.000 0.272 236 L C -1.687 175.080 176.870 -0.171 0.000 1.124 236 L CA -1.858 52.812 54.840 -0.284 0.000 0.816 236 L CB 0.587 42.350 42.059 -0.493 0.000 1.129 236 L HN 0.249 nan 8.230 nan 0.000 0.448 237 P HA 0.320 nan 4.420 nan 0.000 0.275 237 P C -0.362 176.910 177.300 -0.048 0.000 1.227 237 P CA -0.006 63.076 63.100 -0.031 0.000 0.781 237 P CB 1.354 33.081 31.700 0.045 0.000 0.906 238 G N 1.300 110.064 108.800 -0.060 0.000 2.326 238 G HA2 -0.015 3.946 3.960 0.001 0.000 0.299 238 G HA3 -0.015 3.946 3.960 0.001 0.000 0.299 238 G C -0.337 174.493 174.900 -0.117 0.000 1.643 238 G CA -0.649 44.398 45.100 -0.089 0.000 0.916 238 G HN 0.514 nan 8.290 nan 0.000 0.700 239 K N 0.399 120.740 120.400 -0.099 0.000 2.387 239 K HA 0.134 4.455 4.320 0.001 0.000 0.198 239 K C 0.823 177.349 176.600 -0.123 0.000 1.022 239 K CA -0.103 56.130 56.287 -0.090 0.000 1.128 239 K CB 0.049 32.519 32.500 -0.050 0.000 0.853 239 K HN 0.536 nan 8.250 nan 0.000 0.523 240 Q N 0.944 120.617 119.800 -0.213 0.000 2.337 240 Q HA -0.015 4.326 4.340 0.001 0.000 0.270 240 Q C 0.359 176.185 176.000 -0.290 0.000 1.002 240 Q CA 0.441 56.072 55.803 -0.287 0.000 0.888 240 Q CB 1.233 29.590 28.738 -0.635 0.000 1.222 240 Q HN 0.098 nan 8.270 nan 0.000 0.400 241 K N 1.480 121.805 120.400 -0.125 0.000 2.152 241 K HA -0.207 4.114 4.320 0.001 0.000 0.206 241 K C 1.830 178.405 176.600 -0.042 0.000 1.048 241 K CA 1.803 58.056 56.287 -0.056 0.000 0.933 241 K CB -0.210 32.300 32.500 0.017 0.000 0.721 241 K HN 0.608 nan 8.250 nan 0.000 0.447 242 Y N -0.817 119.482 120.300 -0.002 0.000 2.439 242 Y HA -0.023 4.528 4.550 0.001 0.000 0.292 242 Y C 1.617 177.509 175.900 -0.015 0.000 1.130 242 Y CA 0.392 58.490 58.100 -0.003 0.000 1.254 242 Y CB -0.200 38.264 38.460 0.006 0.000 1.000 242 Y HN -0.122 nan 8.280 nan 0.000 0.554 243 I N 1.150 121.411 120.570 -0.515 0.000 2.277 243 I HA -0.198 3.973 4.170 0.001 0.000 0.243 243 I C 2.636 178.643 176.117 -0.183 0.000 1.094 243 I CA 1.328 62.410 61.300 -0.364 0.000 1.393 243 I CB -1.323 36.398 38.000 -0.464 0.000 1.078 243 I HN 0.419 nan 8.210 nan 0.000 0.417 244 Q N 1.179 120.880 119.800 -0.164 0.000 2.077 244 Q HA -0.263 4.077 4.340 0.001 0.000 0.206 244 Q C 1.876 177.842 176.000 -0.055 0.000 0.989 244 Q CA 2.007 57.754 55.803 -0.093 0.000 0.853 244 Q CB -0.002 28.692 28.738 -0.074 0.000 0.907 244 Q HN 0.448 nan 8.270 nan 0.000 0.418 245 N N 0.844 119.524 118.700 -0.033 0.000 2.084 245 N HA -0.179 4.561 4.740 0.001 0.000 0.190 245 N C 1.825 177.334 175.510 -0.002 0.000 1.030 245 N CA 1.284 54.335 53.050 0.001 0.000 0.849 245 N CB -0.578 37.932 38.487 0.039 0.000 1.012 245 N HN 0.310 nan 8.380 nan 0.000 0.423 246 L N 1.569 122.788 121.223 -0.007 0.000 2.012 246 L HA -0.086 4.255 4.340 0.001 0.000 0.210 246 L C 1.316 178.159 176.870 -0.045 0.000 1.073 246 L CA 1.797 56.626 54.840 -0.017 0.000 0.748 246 L CB -0.817 41.228 42.059 -0.022 0.000 0.891 246 L HN 0.043 nan 8.230 nan 0.000 0.431 247 N N 0.461 119.123 118.700 -0.064 0.000 2.443 247 N HA -0.057 4.683 4.740 0.001 0.000 0.184 247 N C 1.128 176.620 175.510 -0.031 0.000 1.037 247 N CA 1.196 54.209 53.050 -0.062 0.000 0.896 247 N CB -0.319 38.124 38.487 -0.072 0.000 0.959 247 N HN 0.593 nan 8.380 nan 0.000 0.442 248 A N -0.759 122.050 122.820 -0.019 0.000 2.630 248 A HA 0.375 4.695 4.320 0.001 0.000 0.290 248 A C 0.702 178.292 177.584 0.010 0.000 1.267 248 A CA -0.366 51.669 52.037 -0.002 0.000 0.950 248 A CB 0.300 19.299 19.000 -0.003 0.000 1.144 248 A HN 0.020 nan 8.150 nan 0.000 0.527 249 S N -0.633 115.072 115.700 0.008 0.000 2.855 249 S HA 0.102 4.572 4.470 0.001 0.000 0.249 249 S C 1.132 175.746 174.600 0.023 0.000 1.033 249 S CA -0.107 58.103 58.200 0.016 0.000 1.038 249 S CB 0.269 63.473 63.200 0.007 0.000 0.960 249 S HN 0.710 nan 8.310 nan 0.000 0.548 250 E N 2.557 122.783 120.200 0.044 0.000 2.086 250 E HA -0.289 4.061 4.350 0.001 0.000 0.205 250 E C 1.854 178.604 176.600 0.251 0.000 1.027 250 E CA 1.768 58.224 56.400 0.093 0.000 0.830 250 E CB -0.050 29.757 29.700 0.179 0.000 0.751 250 E HN 0.648 nan 8.360 nan 0.000 0.456 251 E N -0.199 120.150 120.200 0.248 0.000 2.077 251 E HA -0.216 4.134 4.350 0.001 0.000 0.193 251 E C 2.202 178.917 176.600 0.193 0.000 0.989 251 E CA 1.035 57.592 56.400 0.262 0.000 0.800 251 E CB -0.126 29.645 29.700 0.118 0.000 0.746 251 E HN 0.275 nan 8.360 nan 0.000 0.452 252 L N 0.904 122.189 121.223 0.102 0.000 2.017 252 L HA -0.158 4.183 4.340 0.001 0.000 0.208 252 L C 2.114 179.006 176.870 0.038 0.000 1.073 252 L CA 1.605 56.480 54.840 0.057 0.000 0.745 252 L CB -0.470 41.609 42.059 0.033 0.000 0.894 252 L HN 0.224 nan 8.230 nan 0.000 0.432 253 L N -1.564 119.654 121.223 -0.008 0.000 2.012 253 L HA -0.233 4.108 4.340 0.001 0.000 0.210 253 L C 2.500 179.311 176.870 -0.098 0.000 1.073 253 L CA 1.458 56.239 54.840 -0.098 0.000 0.748 253 L CB -0.788 41.147 42.059 -0.208 0.000 0.891 253 L HN 0.197 nan 8.230 nan 0.000 0.431 254 F N -0.103 119.840 119.950 -0.011 0.000 2.161 254 F HA -0.200 4.327 4.527 0.001 0.000 0.300 254 F C 2.845 178.614 175.800 -0.052 0.000 1.089 254 F CA 1.375 59.363 58.000 -0.020 0.000 1.282 254 F CB -0.460 38.533 39.000 -0.011 0.000 1.010 254 F HN -0.056 nan 8.300 nan 0.000 0.485 255 R N 0.392 120.981 120.500 0.149 0.000 2.061 255 R HA -0.162 4.178 4.340 0.001 0.000 0.230 255 R C 2.072 178.350 176.300 -0.035 0.000 1.140 255 R CA 1.811 57.935 56.100 0.040 0.000 0.940 255 R CB -0.400 29.927 30.300 0.045 0.000 0.839 255 R HN 0.177 nan 8.270 nan 0.000 0.429 256 N N 0.925 119.615 118.700 -0.017 0.000 2.104 256 N HA -0.202 4.538 4.740 0.001 0.000 0.190 256 N C 1.600 177.076 175.510 -0.056 0.000 1.024 256 N CA 0.949 53.979 53.050 -0.033 0.000 0.853 256 N CB -0.406 38.072 38.487 -0.015 0.000 1.008 256 N HN 0.118 nan 8.380 nan 0.000 0.424 257 L N 0.955 122.150 121.223 -0.048 0.000 2.043 257 L HA -0.061 4.279 4.340 0.001 0.000 0.212 257 L C 1.738 178.572 176.870 -0.059 0.000 1.075 257 L CA 1.434 56.258 54.840 -0.027 0.000 0.752 257 L CB -0.389 41.668 42.059 -0.002 0.000 0.891 257 L HN 0.190 nan 8.230 nan 0.000 0.432 258 I N -1.514 118.917 120.570 -0.231 0.000 2.546 258 I HA -0.254 3.916 4.170 0.001 0.000 0.255 258 I C 2.093 178.008 176.117 -0.336 0.000 1.163 258 I CA 0.749 61.677 61.300 -0.619 0.000 1.457 258 I CB -0.226 37.248 38.000 -0.876 0.000 1.092 258 I HN 0.235 nan 8.210 nan 0.000 0.434 259 L N 0.110 121.203 121.223 -0.215 0.000 2.179 259 L HA -0.065 4.275 4.340 0.001 0.000 0.208 259 L C 2.323 179.163 176.870 -0.051 0.000 1.096 259 L CA 0.770 55.521 54.840 -0.148 0.000 0.779 259 L CB -0.405 41.562 42.059 -0.152 0.000 0.922 259 L HN 0.245 nan 8.230 nan 0.000 0.443 260 V N -5.472 114.420 119.914 -0.037 0.000 3.644 260 V HA 0.132 4.252 4.120 0.001 0.000 0.267 260 V C 0.867 176.946 176.094 -0.025 0.000 1.277 260 V CA 0.042 62.317 62.300 -0.042 0.000 1.096 260 V CB -0.055 31.715 31.823 -0.088 0.000 0.828 260 V HN 0.138 nan 8.190 nan 0.000 0.446 261 D N 1.247 121.690 120.400 0.071 0.000 2.600 261 D HA 0.080 4.720 4.640 0.001 0.000 0.226 261 D C 1.061 177.437 176.300 0.127 0.000 1.119 261 D CA 0.050 54.132 54.000 0.137 0.000 1.051 261 D CB 0.727 41.727 40.800 0.333 0.000 1.106 261 D HN 0.346 nan 8.370 nan 0.000 0.491 262 L N 5.259 126.484 121.223 0.002 0.000 1.989 262 L HA -0.093 4.248 4.340 0.001 0.000 0.211 262 L C -0.713 176.107 176.870 -0.083 0.000 1.071 262 L CA 1.940 56.752 54.840 -0.046 0.000 0.749 262 L CB -1.049 40.949 42.059 -0.101 0.000 0.890 262 L HN 0.289 nan 8.230 nan 0.000 0.431 263 P HA -0.109 nan 4.420 nan 0.000 0.222 263 P C 1.202 178.396 177.300 -0.177 0.000 1.147 263 P CA 1.467 64.500 63.100 -0.112 0.000 0.790 263 P CB -0.047 31.602 31.700 -0.085 0.000 0.780 264 T N -1.851 112.540 114.554 -0.272 0.000 3.044 264 T HA 0.036 4.386 4.350 0.001 0.000 0.255 264 T C 0.836 175.054 174.700 -0.804 0.000 1.073 264 T CA 0.855 62.623 62.100 -0.552 0.000 1.125 264 T CB -0.329 68.117 68.868 -0.703 0.000 0.908 264 T HN 0.107 nan 8.240 nan 0.000 0.480 265 Y N 0.139 120.323 120.300 -0.193 0.000 2.531 265 Y HA 0.213 4.763 4.550 0.001 0.000 0.249 265 Y C 2.344 177.951 175.900 -0.490 0.000 1.168 265 Y CA -1.260 56.615 58.100 -0.375 0.000 1.226 265 Y CB -0.904 37.315 38.460 -0.403 0.000 1.177 265 Y HN 0.387 nan 8.280 nan 0.000 0.527 266 C N -2.276 116.888 119.300 -0.227 0.000 2.413 266 C HA -0.130 4.331 4.460 0.001 0.000 0.276 266 C C 2.242 177.061 174.990 -0.285 0.000 1.236 266 C CA 0.880 59.770 59.018 -0.213 0.000 1.735 266 C CB -1.328 26.347 27.740 -0.108 0.000 2.031 266 C HN 0.293 nan 8.230 nan 0.000 0.474 267 V N 2.012 121.755 119.914 -0.284 0.000 2.295 267 V HA -0.191 3.929 4.120 0.001 0.000 0.246 267 V C 2.642 178.554 176.094 -0.303 0.000 1.049 267 V CA 2.604 64.685 62.300 -0.365 0.000 1.024 267 V CB -0.898 30.781 31.823 -0.241 0.000 0.648 267 V HN 0.455 nan 8.190 nan 0.000 0.447 268 D N 0.465 120.695 120.400 -0.283 0.000 2.149 268 D HA -0.154 4.487 4.640 0.001 0.000 0.198 268 D C 2.209 178.302 176.300 -0.345 0.000 0.990 268 D CA 1.736 55.583 54.000 -0.255 0.000 0.839 268 D CB -0.280 40.373 40.800 -0.246 0.000 0.948 268 D HN 0.454 nan 8.370 nan 0.000 0.460 269 A N 0.450 122.925 122.820 -0.575 0.000 1.969 269 A HA -0.105 4.216 4.320 0.001 0.000 0.218 269 A C 2.345 179.840 177.584 -0.149 0.000 1.169 269 A CA 0.764 52.563 52.037 -0.396 0.000 0.635 269 A CB -0.479 18.279 19.000 -0.403 0.000 0.810 269 A HN 0.216 nan 8.150 nan 0.000 0.445 270 I N -0.747 119.707 120.570 -0.193 0.000 2.500 270 I HA -0.129 4.042 4.170 0.001 0.000 0.252 270 I C 2.709 178.768 176.117 -0.096 0.000 1.142 270 I CA 0.871 62.084 61.300 -0.146 0.000 1.451 270 I CB -0.230 37.645 38.000 -0.208 0.000 1.093 270 I HN 0.339 nan 8.210 nan 0.000 0.430 271 A N 0.764 123.522 122.820 -0.104 0.000 2.168 271 A HA 0.088 4.408 4.320 0.001 0.000 0.215 271 A C 2.451 180.038 177.584 0.005 0.000 1.152 271 A CA 1.157 53.166 52.037 -0.048 0.000 0.716 271 A CB -0.426 18.543 19.000 -0.052 0.000 0.794 271 A HN 0.387 nan 8.150 nan 0.000 0.465 272 A N 0.069 122.911 122.820 0.036 0.000 2.019 272 A HA 0.013 4.333 4.320 0.001 0.000 0.219 272 A C 1.914 179.525 177.584 0.045 0.000 1.164 272 A CA 1.705 53.792 52.037 0.085 0.000 0.644 272 A CB -0.816 18.286 19.000 0.171 0.000 0.805 272 A HN 1.160 nan 8.150 nan 0.000 0.449 273 V N -3.812 116.115 119.914 0.023 0.000 3.577 273 V HA 0.565 4.686 4.120 0.001 0.000 0.294 273 V C 0.676 176.776 176.094 0.010 0.000 1.317 273 V CA 0.182 62.489 62.300 0.013 0.000 1.169 273 V CB -1.142 30.681 31.823 0.001 0.000 1.011 273 V HN 1.534 nan 8.190 nan 0.000 0.426 274 G N 0.135 108.941 108.800 0.011 0.000 2.764 274 G HA2 -0.042 3.919 3.960 0.001 0.000 0.678 274 G HA3 -0.042 3.919 3.960 0.001 0.000 0.678 274 G C -0.402 174.504 174.900 0.011 0.000 1.341 274 G CA 0.052 45.160 45.100 0.012 0.000 0.836 274 G HN 0.229 nan 8.290 nan 0.000 0.632 275 Q N 0.307 120.115 119.800 0.013 0.000 2.167 275 Q HA -0.002 4.339 4.340 0.001 0.000 0.202 275 Q C 2.050 178.065 176.000 0.026 0.000 0.970 275 Q CA 2.705 58.516 55.803 0.013 0.000 0.855 275 Q CB -0.027 28.719 28.738 0.014 0.000 0.911 275 Q HN 0.689 nan 8.270 nan 0.000 0.438 276 D N -1.280 119.138 120.400 0.029 0.000 2.117 276 D HA -0.110 4.531 4.640 0.001 0.000 0.198 276 D C 1.737 178.071 176.300 0.057 0.000 0.982 276 D CA 1.016 55.039 54.000 0.040 0.000 0.828 276 D CB -0.124 40.697 40.800 0.034 0.000 0.967 276 D HN 0.105 nan 8.370 nan 0.000 0.464 277 V N 0.800 120.745 119.914 0.051 0.000 2.427 277 V HA -0.161 3.960 4.120 0.001 0.000 0.248 277 V C 2.268 178.424 176.094 0.104 0.000 1.051 277 V CA 0.893 63.233 62.300 0.067 0.000 1.048 277 V CB -0.349 31.494 31.823 0.032 0.000 0.666 277 V HN 0.157 nan 8.190 nan 0.000 0.456 278 L N 0.821 122.087 121.223 0.071 0.000 2.017 278 L HA -0.163 4.178 4.340 0.001 0.000 0.208 278 L C 2.130 179.082 176.870 0.137 0.000 1.073 278 L CA 2.468 57.355 54.840 0.078 0.000 0.745 278 L CB -0.950 41.098 42.059 -0.018 0.000 0.894 278 L HN 0.393 nan 8.230 nan 0.000 0.432 279 D N -0.438 120.020 120.400 0.098 0.000 2.123 279 D HA -0.271 4.370 4.640 0.001 0.000 0.196 279 D C 2.222 178.591 176.300 0.116 0.000 0.992 279 D CA 1.556 55.613 54.000 0.095 0.000 0.833 279 D CB -0.089 40.751 40.800 0.066 0.000 0.954 279 D HN 0.407 nan 8.370 nan 0.000 0.455 280 K N -1.248 119.235 120.400 0.139 0.000 2.155 280 K HA -0.115 4.205 4.320 0.001 0.000 0.203 280 K C 2.055 178.799 176.600 0.239 0.000 1.052 280 K CA 0.419 56.804 56.287 0.164 0.000 0.948 280 K CB -0.290 32.304 32.500 0.157 0.000 0.728 280 K HN 0.099 nan 8.250 nan 0.000 0.448 281 F N 2.271 122.262 119.950 0.069 0.000 2.146 281 F HA -0.143 4.385 4.527 0.001 0.000 0.298 281 F C 1.894 177.700 175.800 0.010 0.000 1.096 281 F CA 1.589 59.596 58.000 0.012 0.000 1.275 281 F CB -0.794 38.210 39.000 0.007 0.000 1.008 281 F HN -0.018 nan 8.300 nan 0.000 0.480 282 T N 1.012 115.570 114.554 0.007 0.000 2.643 282 T HA -0.191 4.159 4.350 0.001 0.000 0.264 282 T C 2.075 176.722 174.700 -0.088 0.000 1.045 282 T CA 1.559 63.602 62.100 -0.096 0.000 1.155 282 T CB -0.273 68.631 68.868 0.060 0.000 0.863 282 T HN 0.116 nan 8.240 nan 0.000 0.420 283 K N 1.147 121.553 120.400 0.010 0.000 2.044 283 K HA -0.160 4.160 4.320 0.001 0.000 0.210 283 K C 2.085 178.709 176.600 0.040 0.000 1.049 283 K CA 1.569 57.874 56.287 0.029 0.000 0.927 283 K CB -0.570 31.968 32.500 0.063 0.000 0.713 283 K HN 0.379 nan 8.250 nan 0.000 0.443 284 D N 0.805 121.259 120.400 0.090 0.000 2.117 284 D HA -0.118 4.522 4.640 0.001 0.000 0.197 284 D C 2.067 178.429 176.300 0.103 0.000 0.987 284 D CA 0.893 55.006 54.000 0.188 0.000 0.829 284 D CB -0.223 40.841 40.800 0.441 0.000 0.961 284 D HN 0.220 nan 8.370 nan 0.000 0.460 285 I N 0.641 121.130 120.570 -0.135 0.000 2.133 285 I HA -0.235 3.935 4.170 0.001 0.000 0.238 285 I C 2.476 178.542 176.117 -0.086 0.000 1.074 285 I CA 0.751 61.922 61.300 -0.215 0.000 1.342 285 I CB -0.292 37.391 38.000 -0.529 0.000 1.053 285 I HN -0.040 nan 8.210 nan 0.000 0.404 286 L N 0.480 121.643 121.223 -0.099 0.000 2.127 286 L HA -0.230 4.111 4.340 0.001 0.000 0.211 286 L C 2.647 179.518 176.870 0.002 0.000 1.089 286 L CA 1.418 56.228 54.840 -0.050 0.000 0.757 286 L CB -0.713 41.314 42.059 -0.053 0.000 0.899 286 L HN 0.398 nan 8.230 nan 0.000 0.434 287 E N 0.971 121.187 120.200 0.027 0.000 2.152 287 E HA -0.190 4.161 4.350 0.001 0.000 0.192 287 E C 2.236 178.880 176.600 0.074 0.000 0.983 287 E CA 0.960 57.392 56.400 0.052 0.000 0.818 287 E CB 0.067 29.810 29.700 0.070 0.000 0.758 287 E HN 0.552 nan 8.360 nan 0.000 0.467 288 I N 1.175 121.803 120.570 0.098 0.000 2.233 288 I HA -0.133 4.037 4.170 0.001 0.000 0.243 288 I C 1.705 177.896 176.117 0.125 0.000 1.093 288 I CA 0.875 62.254 61.300 0.132 0.000 1.380 288 I CB -0.106 38.004 38.000 0.183 0.000 1.067 288 I HN 0.041 nan 8.210 nan 0.000 0.413 289 A N 1.386 124.270 122.820 0.106 0.000 3.117 289 A HA 0.227 4.547 4.320 0.001 0.000 0.255 289 A C -0.027 177.573 177.584 0.026 0.000 1.583 289 A CA 0.256 52.363 52.037 0.117 0.000 1.234 289 A CB -0.614 18.462 19.000 0.126 0.000 1.076 289 A HN 0.223 nan 8.150 nan 0.000 0.653 290 E N 0.000 120.223 120.200 0.039 0.000 2.725 290 E HA 0.000 4.350 4.350 0.001 0.000 0.291 290 E CA 0.000 56.409 56.400 0.015 0.000 0.976 290 E CB 0.000 29.710 29.700 0.017 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440