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 1ji3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASLRANDAPI VLLHGFTGWG REEMFGFKYW GGVRGDIEQW LNDNGYRTYT DATA SEQUENCE LAVGPLSSNW DRVCEAYVQL VGGTVDYGAA HAAKHGHARF GRTYPGLLPE DATA SEQUENCE LKRGGRIHII AHSQGGQTAR MLVSLLENGS QEEREYAKAH NVSLSPLFEG DATA SEQUENCE GHHFVLSVTT IATPHDGTTL VNMVDFTDRF FDLQKAVLEA AAVASNVPYT DATA SEQUENCE SQVYDFKLDQ WGLRRQPGES FDHYFERLKR SPVWTSTDTA RYDLSVSGAE DATA SEQUENCE KLNQWVQASP NTYYLSFSTE RTYRGALTGN HYPELGMNAF SAVVCAPFLG DATA SEQUENCE SYRNPTLGID SHWLENDGIV NTISMNGPKR GSNDRIVPYD GTLKKGVWND DATA SEQUENCE MGTYNVDHLE IIGVDPNPSF DIRAFYLRLA EQLASLQP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 S N -0.156 115.555 115.700 0.017 0.000 2.580 2 S HA 0.503 4.973 4.470 -0.001 0.000 0.274 2 S C -0.161 174.449 174.600 0.018 0.000 1.329 2 S CA -0.323 57.886 58.200 0.015 0.000 1.036 2 S CB 0.746 63.951 63.200 0.008 0.000 0.919 2 S HN 0.814 nan 8.310 nan 0.000 0.515 3 L N 2.364 123.596 121.223 0.015 0.000 2.326 3 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 3 L C 0.533 177.415 176.870 0.020 0.000 1.092 3 L CA -0.355 54.494 54.840 0.016 0.000 0.810 3 L CB 0.694 42.761 42.059 0.012 0.000 1.153 3 L HN 0.627 nan 8.230 nan 0.000 0.439 4 R N 3.190 123.705 120.500 0.024 0.000 2.504 4 R HA 0.174 4.513 4.340 -0.001 0.000 0.291 4 R C 0.391 176.707 176.300 0.028 0.000 0.974 4 R CA 0.989 57.108 56.100 0.033 0.000 1.077 4 R CB 0.476 30.788 30.300 0.021 0.000 0.926 4 R HN 0.815 nan 8.270 nan 0.000 0.407 5 A N 3.967 126.808 122.820 0.035 0.000 2.469 5 A HA 0.135 4.454 4.320 -0.001 0.000 0.245 5 A C -0.495 177.121 177.584 0.053 0.000 1.221 5 A CA 0.234 52.293 52.037 0.038 0.000 0.946 5 A CB -0.194 18.827 19.000 0.034 0.000 1.049 5 A HN 0.895 nan 8.150 nan 0.000 0.529 6 N N -2.288 116.454 118.700 0.069 0.000 2.710 6 N HA 0.415 5.155 4.740 -0.001 0.000 0.257 6 N C -1.510 174.052 175.510 0.088 0.000 1.327 6 N CA -0.528 52.571 53.050 0.081 0.000 0.861 6 N CB 0.744 39.300 38.487 0.115 0.000 1.532 6 N HN -0.222 nan 8.380 nan 0.000 0.499 7 D N -0.420 120.018 120.400 0.063 0.000 2.501 7 D HA 0.353 4.993 4.640 -0.001 0.000 0.224 7 D C -0.320 176.013 176.300 0.055 0.000 1.202 7 D CA -0.141 53.890 54.000 0.052 0.000 0.829 7 D CB 0.527 41.340 40.800 0.022 0.000 1.023 7 D HN 0.779 nan 8.370 nan 0.000 0.499 8 A N 2.148 125.002 122.820 0.057 0.000 2.488 8 A HA 0.380 4.700 4.320 -0.001 0.000 0.249 8 A C -2.063 175.584 177.584 0.105 0.000 1.083 8 A CA -0.755 51.273 52.037 -0.014 0.000 0.768 8 A CB -0.002 18.832 19.000 -0.277 0.000 1.017 8 A HN -0.001 nan 8.150 nan 0.000 0.496 9 P HA 0.276 nan 4.420 nan 0.000 0.274 9 P C -0.587 176.803 177.300 0.150 0.000 1.231 9 P CA 0.042 63.227 63.100 0.142 0.000 0.790 9 P CB 0.669 32.488 31.700 0.198 0.000 0.951 10 I N 1.571 122.230 120.570 0.149 0.000 2.440 10 I HA 0.288 4.457 4.170 -0.001 0.000 0.294 10 I C 0.573 176.727 176.117 0.062 0.000 0.995 10 I CA -0.890 60.466 61.300 0.093 0.000 1.306 10 I CB 1.699 39.704 38.000 0.009 0.000 1.407 10 I HN 0.132 nan 8.210 nan 0.000 0.501 11 V N 6.742 126.662 119.914 0.010 0.000 2.531 11 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 11 V C -0.774 175.234 176.094 -0.142 0.000 1.034 11 V CA -0.607 61.671 62.300 -0.036 0.000 0.865 11 V CB 1.627 33.437 31.823 -0.022 0.000 0.995 11 V HN 0.559 nan 8.190 nan 0.000 0.424 12 L N 6.116 127.174 121.223 -0.275 0.000 2.312 12 L HA 0.655 4.995 4.340 -0.001 0.000 0.281 12 L C -0.599 176.200 176.870 -0.119 0.000 1.070 12 L CA -0.593 53.932 54.840 -0.525 0.000 0.805 12 L CB 1.582 42.923 42.059 -1.197 0.000 1.174 12 L HN 0.674 nan 8.230 nan 0.000 0.434 13 L N 3.547 124.873 121.223 0.172 0.000 2.441 13 L HA 0.396 4.735 4.340 -0.001 0.000 0.270 13 L C -0.198 176.906 176.870 0.390 0.000 0.973 13 L CA -0.257 54.716 54.840 0.222 0.000 0.842 13 L CB 1.203 43.302 42.059 0.066 0.000 1.239 13 L HN 0.641 nan 8.230 nan 0.000 0.406 14 H N 2.403 121.585 119.070 0.187 0.000 2.548 14 H HA 0.808 5.364 4.556 -0.001 0.000 0.366 14 H C 0.509 175.771 175.328 -0.109 0.000 1.433 14 H CA -0.069 55.840 56.048 -0.233 0.000 1.443 14 H CB 0.379 29.457 29.762 -1.140 0.000 1.594 14 H HN 0.627 nan 8.280 nan 0.000 0.608 15 G N -0.815 108.021 108.800 0.061 0.000 3.227 15 G HA2 0.174 4.134 3.960 -0.001 0.000 0.171 15 G HA3 0.174 4.134 3.960 -0.001 0.000 0.171 15 G C 0.026 175.052 174.900 0.210 0.000 1.463 15 G CA -0.360 44.774 45.100 0.057 0.000 1.016 15 G HN 0.756 nan 8.290 nan 0.000 0.594 16 F N 1.018 121.127 119.950 0.264 0.000 2.811 16 F HA 0.307 4.833 4.527 -0.001 0.000 0.301 16 F C 0.831 176.800 175.800 0.281 0.000 1.151 16 F CA -0.157 58.030 58.000 0.313 0.000 1.412 16 F CB -1.104 38.136 39.000 0.400 0.000 1.113 16 F HN 0.281 nan 8.300 nan 0.000 0.579 17 T N -1.933 112.752 114.554 0.219 0.000 2.924 17 T HA 0.864 5.213 4.350 -0.001 0.000 0.291 17 T C -0.151 174.428 174.700 -0.202 0.000 1.045 17 T CA -0.338 61.898 62.100 0.228 0.000 1.015 17 T CB 1.598 70.643 68.868 0.295 0.000 1.103 17 T HN 0.842 nan 8.240 nan 0.000 0.496 18 G N 0.329 108.894 108.800 -0.391 0.000 2.352 18 G HA2 0.454 4.413 3.960 -0.001 0.000 0.305 18 G HA3 0.454 4.413 3.960 -0.001 0.000 0.305 18 G C -2.030 172.360 174.900 -0.850 0.000 1.537 18 G CA -0.494 43.710 45.100 -1.493 0.000 0.959 18 G HN 1.420 nan 8.290 nan 0.000 0.668 19 W N -0.461 120.450 121.300 -0.648 0.000 2.989 19 W HA 0.775 5.435 4.660 -0.001 0.000 0.344 19 W C 0.347 176.785 176.519 -0.134 0.000 1.233 19 W CA -0.941 56.228 57.345 -0.293 0.000 1.187 19 W CB 0.412 29.697 29.460 -0.292 0.000 1.443 19 W HN 1.262 nan 8.180 nan 0.000 0.573 20 G N 0.559 109.477 108.800 0.198 0.000 2.588 20 G HA2 0.347 4.306 3.960 -0.001 0.000 0.281 20 G HA3 0.347 4.306 3.960 -0.001 0.000 0.281 20 G C 0.395 175.412 174.900 0.195 0.000 1.236 20 G CA -0.964 44.221 45.100 0.141 0.000 0.969 20 G HN 0.683 nan 8.290 nan 0.000 0.504 21 R N -0.576 119.993 120.500 0.115 0.000 2.127 21 R HA -0.066 4.273 4.340 -0.001 0.000 0.238 21 R C 1.816 178.179 176.300 0.105 0.000 1.134 21 R CA 1.317 57.475 56.100 0.097 0.000 0.975 21 R CB 0.085 30.411 30.300 0.044 0.000 0.865 21 R HN 0.531 nan 8.270 nan 0.000 0.447 22 E N 0.681 120.939 120.200 0.096 0.000 2.474 22 E HA -0.040 4.309 4.350 -0.001 0.000 0.194 22 E C 0.448 177.070 176.600 0.037 0.000 1.041 22 E CA 0.156 56.596 56.400 0.067 0.000 0.874 22 E CB 0.246 29.981 29.700 0.059 0.000 0.914 22 E HN 0.507 nan 8.360 nan 0.000 0.498 23 E N 0.260 120.505 120.200 0.074 0.000 2.292 23 E HA 0.126 4.475 4.350 -0.001 0.000 0.258 23 E C 0.333 176.819 176.600 -0.190 0.000 1.115 23 E CA -0.540 55.837 56.400 -0.039 0.000 0.929 23 E CB 0.798 30.529 29.700 0.052 0.000 1.161 23 E HN -0.252 nan 8.360 nan 0.000 0.453 24 M N 0.745 120.043 119.600 -0.504 0.000 2.393 24 M HA -0.233 4.246 4.480 -0.001 0.000 0.201 24 M C -0.574 175.555 176.300 -0.286 0.000 0.403 24 M CA 0.660 55.584 55.300 -0.627 0.000 0.471 24 M CB -2.275 29.826 32.600 -0.831 0.000 1.669 24 M HN 0.800 nan 8.290 nan 0.000 0.864 25 F N -0.986 118.909 119.950 -0.092 0.000 3.048 25 F HA -0.207 4.320 4.527 -0.001 0.000 0.287 25 F C 1.429 177.249 175.800 0.034 0.000 0.796 25 F CA 2.203 60.184 58.000 -0.032 0.000 1.111 25 F CB -2.388 36.576 39.000 -0.060 0.000 1.320 25 F HN 0.674 nan 8.300 nan 0.000 0.430 26 G N -0.978 107.912 108.800 0.149 0.000 2.176 26 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.253 26 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.253 26 G C 0.202 175.222 174.900 0.200 0.000 0.979 26 G CA -0.169 45.026 45.100 0.158 0.000 0.641 26 G HN 0.784 nan 8.290 nan 0.000 0.530 27 F N 3.200 123.209 119.950 0.098 0.000 2.506 27 F HA 0.557 5.083 4.527 -0.001 0.000 0.371 27 F C 0.597 176.553 175.800 0.260 0.000 1.078 27 F CA -0.569 57.501 58.000 0.116 0.000 1.195 27 F CB 0.579 39.618 39.000 0.065 0.000 1.099 27 F HN -0.092 nan 8.300 nan 0.000 0.548 28 K N 6.890 127.089 120.400 -0.335 0.000 2.174 28 K HA 0.017 4.337 4.320 -0.001 0.000 0.275 28 K C 0.272 176.688 176.600 -0.306 0.000 1.015 28 K CA -0.361 55.824 56.287 -0.171 0.000 0.933 28 K CB 0.935 33.286 32.500 -0.248 0.000 1.025 28 K HN 0.854 nan 8.250 nan 0.000 0.463 29 Y N 1.312 121.281 120.300 -0.551 0.000 2.200 29 Y HA -0.114 4.435 4.550 -0.001 0.000 0.290 29 Y C 0.092 175.545 175.900 -0.744 0.000 1.137 29 Y CA 1.198 58.752 58.100 -0.909 0.000 1.163 29 Y CB 0.218 37.723 38.460 -1.592 0.000 0.988 29 Y HN 0.539 nan 8.280 nan 0.000 0.518 30 W N 1.396 122.470 121.300 -0.377 0.000 2.247 30 W HA 0.431 5.090 4.660 -0.001 0.000 0.394 30 W C 0.797 176.976 176.519 -0.566 0.000 0.939 30 W CA 0.665 57.732 57.345 -0.464 0.000 1.548 30 W CB 0.638 29.885 29.460 -0.355 0.000 1.610 30 W HN 0.388 nan 8.180 nan 0.000 0.336 31 G N 0.528 109.072 108.800 -0.426 0.000 3.006 31 G HA2 0.025 3.985 3.960 -0.001 0.000 0.195 31 G HA3 0.025 3.985 3.960 -0.001 0.000 0.195 31 G C 0.953 175.615 174.900 -0.396 0.000 1.034 31 G CA -0.224 44.608 45.100 -0.447 0.000 0.807 31 G HN 1.047 nan 8.290 nan 0.000 0.469 32 G N -0.101 108.363 108.800 -0.560 0.000 2.672 32 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.324 32 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.324 32 G C 1.765 176.414 174.900 -0.418 0.000 1.286 32 G CA 3.050 47.755 45.100 -0.658 0.000 1.004 32 G HN 1.952 nan 8.290 nan 0.000 0.548 33 V N -1.070 118.835 119.914 -0.015 0.000 3.380 33 V HA 0.224 4.343 4.120 -0.001 0.000 0.268 33 V C 2.357 178.489 176.094 0.063 0.000 1.168 33 V CA 2.191 64.564 62.300 0.121 0.000 1.156 33 V CB -0.243 31.690 31.823 0.183 0.000 0.785 33 V HN 0.557 nan 8.190 nan 0.000 0.487 34 R N 1.397 121.914 120.500 0.029 0.000 2.276 34 R HA 0.488 4.828 4.340 -0.001 0.000 0.196 34 R C 1.104 177.535 176.300 0.218 0.000 0.961 34 R CA 0.884 57.061 56.100 0.129 0.000 1.024 34 R CB 0.171 30.584 30.300 0.188 0.000 0.940 34 R HN 0.749 nan 8.270 nan 0.000 0.480 35 G N 0.625 109.432 108.800 0.011 0.000 2.250 35 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.252 35 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.252 35 G C -1.876 172.711 174.900 -0.523 0.000 1.325 35 G CA -0.349 44.726 45.100 -0.043 0.000 1.091 35 G HN 0.101 nan 8.290 nan 0.000 0.476 36 D N 0.234 120.069 120.400 -0.942 0.000 2.469 36 D HA 0.567 5.206 4.640 -0.001 0.000 0.251 36 D C 1.534 176.976 176.300 -1.430 0.000 1.173 36 D CA -0.630 52.841 54.000 -0.883 0.000 0.882 36 D CB 0.946 41.463 40.800 -0.473 0.000 1.129 36 D HN 0.361 nan 8.370 nan 0.000 0.549 37 I N 2.274 122.181 120.570 -1.105 0.000 2.179 37 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 37 I C 2.272 178.094 176.117 -0.491 0.000 1.088 37 I CA 0.825 61.615 61.300 -0.849 0.000 1.357 37 I CB 0.033 37.647 38.000 -0.643 0.000 1.051 37 I HN 0.532 nan 8.210 nan 0.000 0.409 38 E N 0.830 120.776 120.200 -0.422 0.000 2.049 38 E HA -0.354 3.995 4.350 -0.001 0.000 0.198 38 E C 2.199 178.665 176.600 -0.223 0.000 1.007 38 E CA 1.808 58.027 56.400 -0.301 0.000 0.809 38 E CB -0.063 29.474 29.700 -0.271 0.000 0.749 38 E HN 0.299 nan 8.360 nan 0.000 0.450 39 Q N -0.075 119.572 119.800 -0.254 0.000 2.135 39 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 39 Q C 1.715 177.733 176.000 0.030 0.000 0.981 39 Q CA 2.112 57.837 55.803 -0.129 0.000 0.856 39 Q CB -0.398 28.264 28.738 -0.128 0.000 0.902 39 Q HN 0.464 nan 8.270 nan 0.000 0.425 40 W N 0.089 121.347 121.300 -0.070 0.000 2.358 40 W HA -0.073 4.587 4.660 -0.001 0.000 0.303 40 W C 1.881 178.389 176.519 -0.019 0.000 1.208 40 W CA 0.580 57.899 57.345 -0.044 0.000 1.274 40 W CB -1.039 28.393 29.460 -0.046 0.000 1.138 40 W HN 0.226 nan 8.180 nan 0.000 0.515 41 L N 0.252 121.578 121.223 0.173 0.000 2.027 41 L HA -0.218 4.121 4.340 -0.001 0.000 0.206 41 L C 2.335 179.290 176.870 0.142 0.000 1.074 41 L CA 1.262 56.193 54.840 0.152 0.000 0.745 41 L CB -1.087 40.992 42.059 0.033 0.000 0.898 41 L HN -0.041 nan 8.230 nan 0.000 0.433 42 N N 0.221 118.940 118.700 0.030 0.000 2.104 42 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 42 N C 1.410 176.922 175.510 0.002 0.000 1.024 42 N CA 1.497 54.532 53.050 -0.023 0.000 0.853 42 N CB -0.318 38.112 38.487 -0.095 0.000 1.008 42 N HN 0.283 nan 8.380 nan 0.000 0.424 43 D N 0.395 120.821 120.400 0.042 0.000 2.264 43 D HA -0.028 4.611 4.640 -0.001 0.000 0.208 43 D C 0.752 177.070 176.300 0.029 0.000 0.966 43 D CA 0.651 54.674 54.000 0.039 0.000 0.864 43 D CB -0.220 40.628 40.800 0.080 0.000 0.933 43 D HN 0.233 nan 8.370 nan 0.000 0.499 44 N N -0.482 118.258 118.700 0.067 0.000 2.251 44 N HA 0.125 4.864 4.740 -0.001 0.000 0.217 44 N C 0.742 176.184 175.510 -0.113 0.000 1.124 44 N CA 0.366 53.449 53.050 0.054 0.000 0.843 44 N CB 1.257 39.863 38.487 0.198 0.000 1.024 44 N HN 0.120 nan 8.380 nan 0.000 0.501 45 G N 0.838 109.546 108.800 -0.153 0.000 2.136 45 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 45 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 45 G C -0.601 174.009 174.900 -0.483 0.000 0.989 45 G CA -0.110 44.802 45.100 -0.313 0.000 0.682 45 G HN 0.381 nan 8.290 nan 0.000 0.522 46 Y N 0.481 120.758 120.300 -0.038 0.000 2.712 46 Y HA 0.639 5.189 4.550 -0.001 0.000 0.328 46 Y C 1.011 176.870 175.900 -0.069 0.000 0.995 46 Y CA -0.357 57.718 58.100 -0.041 0.000 1.283 46 Y CB 0.561 38.997 38.460 -0.040 0.000 1.092 46 Y HN 0.542 nan 8.280 nan 0.000 0.519 47 R N 1.171 121.687 120.500 0.026 0.000 2.494 47 R HA 0.381 4.720 4.340 -0.001 0.000 0.291 47 R C -0.314 175.925 176.300 -0.102 0.000 0.953 47 R CA 0.551 56.609 56.100 -0.070 0.000 1.098 47 R CB -0.707 nan 30.300 nan 0.000 0.911 47 R HN 0.560 nan 8.270 nan 0.000 0.407 48 T N 1.857 116.229 114.554 -0.304 0.000 2.952 48 T HA 0.639 4.988 4.350 -0.001 0.000 0.305 48 T C -1.394 172.995 174.700 -0.518 0.000 1.064 48 T CA -0.259 61.679 62.100 -0.270 0.000 1.008 48 T CB 0.905 69.652 68.868 -0.201 0.000 1.078 48 T HN 0.556 nan 8.240 nan 0.000 0.459 49 Y N 0.223 120.443 120.300 -0.132 0.000 2.602 49 Y HA 0.664 5.213 4.550 -0.001 0.000 0.342 49 Y C 0.545 176.344 175.900 -0.170 0.000 1.029 49 Y CA -0.936 57.086 58.100 -0.131 0.000 1.080 49 Y CB 2.143 40.533 38.460 -0.117 0.000 1.284 49 Y HN 0.445 nan 8.280 nan 0.000 0.485 50 T N 3.111 117.682 114.554 0.030 0.000 2.824 50 T HA 0.582 4.932 4.350 -0.001 0.000 0.282 50 T C -0.675 174.030 174.700 0.008 0.000 0.993 50 T CA -0.708 61.373 62.100 -0.033 0.000 0.967 50 T CB 0.504 69.354 68.868 -0.030 0.000 0.960 50 T HN 0.318 nan 8.240 nan 0.000 0.441 51 L N 2.154 123.381 121.223 0.006 0.000 2.343 51 L HA 0.825 5.164 4.340 -0.001 0.000 0.275 51 L C 0.200 177.127 176.870 0.094 0.000 1.056 51 L CA -1.044 53.795 54.840 -0.002 0.000 0.804 51 L CB 1.150 43.187 42.059 -0.037 0.000 1.203 51 L HN 0.693 nan 8.230 nan 0.000 0.440 52 A N 2.727 125.606 122.820 0.099 0.000 2.411 52 A HA 0.703 5.023 4.320 -0.001 0.000 0.285 52 A C -0.652 177.071 177.584 0.233 0.000 1.129 52 A CA -0.504 51.669 52.037 0.227 0.000 0.736 52 A CB 1.322 20.420 19.000 0.164 0.000 1.186 52 A HN 0.523 nan 8.150 nan 0.000 0.445 53 V N -0.087 120.054 119.914 0.378 0.000 3.155 53 V HA 0.979 5.099 4.120 -0.001 0.000 0.313 53 V C 0.535 176.844 176.094 0.359 0.000 1.162 53 V CA -0.477 61.989 62.300 0.275 0.000 1.048 53 V CB 1.235 33.138 31.823 0.134 0.000 1.092 53 V HN 1.420 nan 8.190 nan 0.000 0.447 54 G N 1.408 110.396 108.800 0.314 0.000 2.298 54 G HA2 0.404 4.363 3.960 -0.001 0.000 0.263 54 G HA3 0.404 4.363 3.960 -0.001 0.000 0.263 54 G C -1.415 173.699 174.900 0.357 0.000 1.229 54 G CA -0.366 44.930 45.100 0.326 0.000 0.976 54 G HN 0.760 nan 8.290 nan 0.000 0.459 55 P HA -0.052 nan 4.420 nan 0.000 0.219 55 P C 1.530 179.097 177.300 0.444 0.000 1.150 55 P CA 0.727 64.059 63.100 0.386 0.000 0.814 55 P CB 0.340 32.183 31.700 0.239 0.000 0.787 56 L N -1.841 119.652 121.223 0.450 0.000 2.616 56 L HA 0.165 4.504 4.340 -0.001 0.000 0.229 56 L C 0.863 177.936 176.870 0.338 0.000 1.110 56 L CA 0.066 55.158 54.840 0.419 0.000 0.884 56 L CB -0.128 42.198 42.059 0.445 0.000 1.115 56 L HN -0.143 nan 8.230 nan 0.000 0.481 57 S N 0.181 116.087 115.700 0.343 0.000 2.632 57 S HA 0.212 4.681 4.470 -0.001 0.000 0.267 57 S C 0.557 175.328 174.600 0.285 0.000 1.276 57 S CA -0.623 57.770 58.200 0.323 0.000 0.998 57 S CB 1.336 64.724 63.200 0.312 0.000 0.953 57 S HN 0.348 nan 8.310 nan 0.000 0.547 58 S N 1.648 117.520 115.700 0.286 0.000 2.584 58 S HA 0.124 4.593 4.470 -0.001 0.000 0.270 58 S C 1.047 175.831 174.600 0.306 0.000 1.346 58 S CA -0.605 57.767 58.200 0.287 0.000 1.018 58 S CB 0.170 63.555 63.200 0.309 0.000 0.899 58 S HN 0.659 nan 8.310 nan 0.000 0.542 59 N N 1.050 119.926 118.700 0.293 0.000 2.061 59 N HA -0.166 4.573 4.740 -0.001 0.000 0.193 59 N C 1.489 177.209 175.510 0.349 0.000 1.030 59 N CA 1.666 54.883 53.050 0.278 0.000 0.856 59 N CB -0.517 38.108 38.487 0.231 0.000 1.023 59 N HN 0.889 nan 8.380 nan 0.000 0.424 60 W N 2.852 124.300 121.300 0.246 0.000 2.317 60 W HA -0.233 4.426 4.660 -0.001 0.000 0.318 60 W C 1.096 177.740 176.519 0.207 0.000 1.227 60 W CA 1.709 59.202 57.345 0.247 0.000 1.269 60 W CB -0.486 29.122 29.460 0.247 0.000 1.155 60 W HN 0.086 nan 8.180 nan 0.000 0.484 61 D N -0.314 120.393 120.400 0.512 0.000 2.123 61 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 61 D C 2.259 178.791 176.300 0.387 0.000 0.992 61 D CA 1.711 55.991 54.000 0.466 0.000 0.833 61 D CB -0.591 40.347 40.800 0.229 0.000 0.954 61 D HN 0.243 nan 8.370 nan 0.000 0.455 62 R N 0.087 120.756 120.500 0.282 0.000 2.115 62 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 62 R C 2.244 178.623 176.300 0.131 0.000 1.111 62 R CA 0.448 56.670 56.100 0.203 0.000 0.976 62 R CB -0.157 30.244 30.300 0.167 0.000 0.870 62 R HN 0.094 nan 8.270 nan 0.000 0.445 63 V N -0.180 119.799 119.914 0.107 0.000 2.453 63 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 63 V C 2.252 178.340 176.094 -0.011 0.000 1.048 63 V CA 1.361 63.680 62.300 0.032 0.000 1.049 63 V CB -0.199 31.616 31.823 -0.012 0.000 0.672 63 V HN 0.473 nan 8.190 nan 0.000 0.457 64 C N 0.047 119.327 119.300 -0.034 0.000 2.446 64 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 64 C C 2.631 177.626 174.990 0.008 0.000 1.275 64 C CA 0.782 59.756 59.018 -0.073 0.000 1.727 64 C CB -0.903 26.780 27.740 -0.094 0.000 2.010 64 C HN 0.629 nan 8.230 nan 0.000 0.486 65 E N 1.394 121.635 120.200 0.068 0.000 2.051 65 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 65 E C 2.409 179.009 176.600 -0.000 0.000 0.991 65 E CA 1.342 57.796 56.400 0.090 0.000 0.799 65 E CB -0.323 29.492 29.700 0.191 0.000 0.748 65 E HN 0.644 nan 8.360 nan 0.000 0.449 66 A N 1.106 123.932 122.820 0.009 0.000 1.892 66 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 66 A C 2.106 179.679 177.584 -0.019 0.000 1.188 66 A CA 1.754 53.770 52.037 -0.034 0.000 0.631 66 A CB -0.930 18.076 19.000 0.011 0.000 0.822 66 A HN 0.451 nan 8.150 nan 0.000 0.447 67 Y N 0.718 120.976 120.300 -0.071 0.000 2.128 67 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 67 Y C 2.289 178.138 175.900 -0.085 0.000 1.154 67 Y CA 2.108 60.182 58.100 -0.043 0.000 1.149 67 Y CB -0.453 37.947 38.460 -0.100 0.000 0.976 67 Y HN 0.058 nan 8.280 nan 0.000 0.505 68 V N 0.978 120.853 119.914 -0.065 0.000 2.427 68 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 68 V C 2.111 178.087 176.094 -0.198 0.000 1.051 68 V CA 2.295 64.526 62.300 -0.115 0.000 1.048 68 V CB -0.767 31.123 31.823 0.112 0.000 0.666 68 V HN 0.499 nan 8.190 nan 0.000 0.456 69 Q N -0.416 119.167 119.800 -0.362 0.000 2.230 69 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 69 Q C 2.183 177.965 176.000 -0.362 0.000 0.963 69 Q CA 1.136 56.596 55.803 -0.572 0.000 0.866 69 Q CB -0.149 28.118 28.738 -0.784 0.000 0.931 69 Q HN 0.543 nan 8.270 nan 0.000 0.452 70 L N 0.060 121.080 121.223 -0.338 0.000 2.049 70 L HA -0.080 4.259 4.340 -0.001 0.000 0.203 70 L C 2.325 178.939 176.870 -0.427 0.000 1.074 70 L CA 0.794 55.410 54.840 -0.373 0.000 0.749 70 L CB -0.340 41.512 42.059 -0.345 0.000 0.907 70 L HN 0.177 nan 8.230 nan 0.000 0.439 71 V N -2.778 116.838 119.914 -0.497 0.000 3.235 71 V HA 0.448 4.568 4.120 -0.001 0.000 0.259 71 V C 0.850 176.749 176.094 -0.324 0.000 1.133 71 V CA 0.268 62.285 62.300 -0.472 0.000 1.128 71 V CB -0.807 30.660 31.823 -0.593 0.000 0.757 71 V HN 0.457 nan 8.190 nan 0.000 0.469 72 G N -1.422 107.222 108.800 -0.259 0.000 2.788 72 G HA2 0.477 4.436 3.960 -0.001 0.000 0.686 72 G HA3 0.477 4.436 3.960 -0.001 0.000 0.686 72 G C 0.061 174.898 174.900 -0.105 0.000 1.147 72 G CA -0.425 44.597 45.100 -0.131 0.000 0.755 72 G HN 2.348 nan 8.290 nan 0.000 0.634 73 G N -0.669 108.117 108.800 -0.024 0.000 2.343 73 G HA2 0.541 4.501 3.960 -0.001 0.000 0.465 73 G HA3 0.541 4.501 3.960 -0.001 0.000 0.465 73 G C -0.293 174.621 174.900 0.022 0.000 1.282 73 G CA 0.385 45.474 45.100 -0.018 0.000 0.996 73 G HN 1.842 nan 8.290 nan 0.000 0.521 74 T N 0.656 115.207 114.554 -0.005 0.000 2.806 74 T HA 0.501 4.850 4.350 -0.001 0.000 0.290 74 T C 0.862 175.599 174.700 0.062 0.000 0.966 74 T CA -0.229 61.868 62.100 -0.005 0.000 1.060 74 T CB 1.494 70.312 68.868 -0.084 0.000 0.927 74 T HN 0.912 nan 8.240 nan 0.000 0.485 75 V N 4.047 123.993 119.914 0.053 0.000 2.617 75 V HA 0.079 4.198 4.120 -0.001 0.000 0.304 75 V C 0.488 176.550 176.094 -0.054 0.000 1.040 75 V CA 0.172 62.440 62.300 -0.053 0.000 1.149 75 V CB 0.431 32.147 31.823 -0.179 0.000 0.914 75 V HN 0.837 nan 8.190 nan 0.000 0.487 76 D N 3.720 124.080 120.400 -0.066 0.000 2.505 76 D HA 0.285 4.924 4.640 -0.001 0.000 0.250 76 D C -0.103 176.224 176.300 0.045 0.000 1.164 76 D CA -0.499 53.574 54.000 0.122 0.000 0.870 76 D CB 1.079 42.051 40.800 0.286 0.000 1.160 76 D HN 0.426 nan 8.370 nan 0.000 0.549 77 Y N 2.258 122.695 120.300 0.227 0.000 2.490 77 Y HA 0.336 4.885 4.550 -0.001 0.000 0.281 77 Y C 1.515 177.661 175.900 0.411 0.000 1.174 77 Y CA 0.579 58.867 58.100 0.313 0.000 1.295 77 Y CB 0.177 38.830 38.460 0.321 0.000 1.062 77 Y HN 0.634 nan 8.280 nan 0.000 0.522 78 G N -0.050 109.005 108.800 0.424 0.000 3.322 78 G HA2 0.056 4.016 3.960 -0.001 0.000 0.686 78 G HA3 0.056 4.016 3.960 -0.001 0.000 0.686 78 G C 0.687 175.577 174.900 -0.017 0.000 1.015 78 G CA -0.442 44.758 45.100 0.167 0.000 0.826 78 G HN 0.456 nan 8.290 nan 0.000 0.538 79 A N 2.109 124.876 122.820 -0.089 0.000 1.940 79 A HA 0.263 4.583 4.320 -0.001 0.000 0.219 79 A C 2.894 180.131 177.584 -0.578 0.000 1.176 79 A CA 3.094 55.006 52.037 -0.209 0.000 0.631 79 A CB -0.675 18.317 19.000 -0.015 0.000 0.814 79 A HN 2.491 nan 8.150 nan 0.000 0.446 80 A N -0.763 121.578 122.820 -0.799 0.000 1.858 80 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 80 A C 2.025 179.222 177.584 -0.645 0.000 1.190 80 A CA 2.111 53.494 52.037 -1.089 0.000 0.617 80 A CB -1.051 17.494 19.000 -0.758 0.000 0.827 80 A HN 0.814 nan 8.150 nan 0.000 0.443 81 H N -0.265 118.485 119.070 -0.533 0.000 2.319 81 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 81 H C 2.122 177.181 175.328 -0.449 0.000 1.092 81 H CA 2.266 58.020 56.048 -0.491 0.000 1.302 81 H CB -0.184 29.325 29.762 -0.423 0.000 1.373 81 H HN 0.404 nan 8.280 nan 0.000 0.497 82 A N 0.639 123.323 122.820 -0.226 0.000 1.969 82 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 82 A C 2.560 179.868 177.584 -0.460 0.000 1.169 82 A CA 1.364 53.133 52.037 -0.448 0.000 0.635 82 A CB -1.151 17.702 19.000 -0.245 0.000 0.810 82 A HN 0.643 nan 8.150 nan 0.000 0.445 83 A N -0.173 122.395 122.820 -0.420 0.000 1.930 83 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 83 A C 2.115 179.473 177.584 -0.377 0.000 1.175 83 A CA 1.875 53.703 52.037 -0.347 0.000 0.627 83 A CB -0.408 18.398 19.000 -0.324 0.000 0.815 83 A HN 0.530 nan 8.150 nan 0.000 0.443 84 K N -1.335 118.751 120.400 -0.523 0.000 2.097 84 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 84 K C 1.470 177.684 176.600 -0.644 0.000 1.049 84 K CA 1.514 57.434 56.287 -0.611 0.000 0.933 84 K CB -0.165 31.828 32.500 -0.846 0.000 0.717 84 K HN 0.655 nan 8.250 nan 0.000 0.442 85 H N -1.638 117.162 119.070 -0.450 0.000 2.622 85 H HA 0.157 4.712 4.556 -0.001 0.000 0.269 85 H C 0.700 175.942 175.328 -0.143 0.000 0.977 85 H CA 0.788 56.653 56.048 -0.304 0.000 1.179 85 H CB 1.130 30.672 29.762 -0.366 0.000 1.458 85 H HN 0.457 nan 8.280 nan 0.000 0.531 86 G N 2.285 110.983 108.800 -0.170 0.000 2.248 86 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.263 86 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.263 86 G C -0.209 174.665 174.900 -0.043 0.000 1.082 86 G CA 0.669 45.734 45.100 -0.059 0.000 0.863 86 G HN 0.698 nan 8.290 nan 0.000 0.495 87 H N -1.947 116.966 119.070 -0.262 0.000 2.864 87 H HA 0.897 5.453 4.556 -0.001 0.000 0.354 87 H C 0.354 175.533 175.328 -0.249 0.000 1.208 87 H CA -0.599 55.180 56.048 -0.448 0.000 1.191 87 H CB 0.804 29.766 29.762 -1.333 0.000 1.889 87 H HN 0.819 nan 8.280 nan 0.000 0.574 88 A N 0.768 123.653 122.820 0.109 0.000 2.425 88 A HA 0.212 4.531 4.320 -0.001 0.000 0.242 88 A C 1.595 179.301 177.584 0.204 0.000 1.077 88 A CA 0.081 52.193 52.037 0.126 0.000 0.781 88 A CB -0.006 19.086 19.000 0.154 0.000 1.020 88 A HN 0.927 nan 8.150 nan 0.000 0.494 89 R N -0.056 120.446 120.500 0.004 0.000 2.115 89 R HA 0.016 4.355 4.340 -0.001 0.000 0.226 89 R C -0.770 175.441 176.300 -0.148 0.000 1.100 89 R CA 1.002 56.993 56.100 -0.181 0.000 0.980 89 R CB -0.085 29.825 30.300 -0.650 0.000 0.875 89 R HN 0.587 nan 8.270 nan 0.000 0.445 90 F N -0.995 119.111 119.950 0.261 0.000 2.495 90 F HA 0.538 5.064 4.527 -0.001 0.000 0.327 90 F C 0.898 176.804 175.800 0.177 0.000 1.103 90 F CA -0.868 57.223 58.000 0.151 0.000 0.949 90 F CB 1.894 40.949 39.000 0.092 0.000 1.142 90 F HN -0.023 nan 8.300 nan 0.000 0.457 91 G N 1.992 110.955 108.800 0.272 0.000 2.940 91 G HA2 0.506 4.465 3.960 -0.001 0.000 0.164 91 G HA3 0.506 4.465 3.960 -0.001 0.000 0.164 91 G C -0.308 174.656 174.900 0.107 0.000 1.326 91 G CA -0.901 44.335 45.100 0.226 0.000 1.020 91 G HN 0.470 nan 8.290 nan 0.000 0.586 92 R N -0.965 119.555 120.500 0.032 0.000 2.649 92 R HA 0.479 4.818 4.340 -0.001 0.000 0.270 92 R C -0.451 175.701 176.300 -0.248 0.000 1.105 92 R CA 0.058 56.079 56.100 -0.133 0.000 1.193 92 R CB 0.502 30.623 30.300 -0.297 0.000 1.120 92 R HN 0.341 nan 8.270 nan 0.000 0.561 93 T N 1.191 115.546 114.554 -0.331 0.000 2.855 93 T HA 0.446 4.795 4.350 -0.001 0.000 0.281 93 T C -1.268 173.172 174.700 -0.433 0.000 1.007 93 T CA -0.395 61.543 62.100 -0.269 0.000 1.009 93 T CB 0.562 69.342 68.868 -0.147 0.000 0.983 93 T HN 0.252 nan 8.240 nan 0.000 0.455 94 Y N 2.477 122.756 120.300 -0.036 0.000 2.499 94 Y HA 0.357 4.907 4.550 -0.001 0.000 0.347 94 Y C -1.516 174.346 175.900 -0.064 0.000 0.987 94 Y CA -2.279 55.795 58.100 -0.043 0.000 1.044 94 Y CB 1.663 40.090 38.460 -0.055 0.000 1.245 94 Y HN 0.399 nan 8.280 nan 0.000 0.461 95 P HA 0.047 nan 4.420 nan 0.000 0.219 95 P C 0.062 177.349 177.300 -0.021 0.000 1.150 95 P CA 1.537 64.652 63.100 0.026 0.000 0.814 95 P CB 0.594 32.308 31.700 0.024 0.000 0.787 96 G N -0.146 108.636 108.800 -0.030 0.000 3.338 96 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 96 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 96 G C 0.135 174.931 174.900 -0.173 0.000 1.053 96 G CA -0.475 44.543 45.100 -0.136 0.000 0.852 96 G HN 0.184 nan 8.290 nan 0.000 0.545 97 L N 1.293 122.364 121.223 -0.252 0.000 2.209 97 L HA 0.291 4.631 4.340 -0.001 0.000 0.207 97 L C 1.410 178.025 176.870 -0.425 0.000 1.094 97 L CA 0.974 55.618 54.840 -0.326 0.000 0.790 97 L CB -0.003 41.797 42.059 -0.431 0.000 0.932 97 L HN 0.480 nan 8.230 nan 0.000 0.447 98 L N 0.243 121.216 121.223 -0.416 0.000 2.475 98 L HA 0.234 4.573 4.340 -0.001 0.000 0.253 98 L C -1.805 174.858 176.870 -0.345 0.000 1.483 98 L CA -1.005 53.591 54.840 -0.406 0.000 0.869 98 L CB 1.364 43.123 42.059 -0.500 0.000 1.086 98 L HN -0.181 nan 8.230 nan 0.000 0.514 99 P HA -0.184 nan 4.420 nan 0.000 0.222 99 P C 1.171 178.349 177.300 -0.204 0.000 1.147 99 P CA 0.989 63.956 63.100 -0.222 0.000 0.790 99 P CB 0.154 31.760 31.700 -0.157 0.000 0.780 100 E N 0.569 120.653 120.200 -0.193 0.000 2.401 100 E HA -0.137 4.212 4.350 -0.001 0.000 0.199 100 E C 1.722 178.208 176.600 -0.190 0.000 1.023 100 E CA 0.668 56.974 56.400 -0.157 0.000 0.859 100 E CB -1.142 28.480 29.700 -0.130 0.000 0.780 100 E HN 0.318 nan 8.360 nan 0.000 0.523 101 L N 0.463 121.502 121.223 -0.307 0.000 2.265 101 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 101 L C 2.367 179.116 176.870 -0.200 0.000 1.117 101 L CA 1.225 55.819 54.840 -0.410 0.000 0.782 101 L CB -0.335 41.188 42.059 -0.893 0.000 0.914 101 L HN 0.066 nan 8.230 nan 0.000 0.441 102 K N -0.169 120.141 120.400 -0.151 0.000 2.418 102 K HA 0.032 4.351 4.320 -0.001 0.000 0.195 102 K C 0.948 177.544 176.600 -0.008 0.000 1.035 102 K CA 0.397 56.654 56.287 -0.050 0.000 1.003 102 K CB 0.321 32.781 32.500 -0.065 0.000 0.793 102 K HN 0.186 nan 8.250 nan 0.000 0.494 103 R N -0.584 119.898 120.500 -0.031 0.000 2.629 103 R HA 0.183 4.522 4.340 -0.001 0.000 0.408 103 R C 0.579 176.880 176.300 0.002 0.000 1.057 103 R CA 0.393 56.489 56.100 -0.007 0.000 1.119 103 R CB 1.302 31.588 30.300 -0.023 0.000 1.403 103 R HN 0.323 nan 8.270 nan 0.000 0.576 104 G N -0.158 108.649 108.800 0.010 0.000 2.255 104 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.196 104 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.196 104 G C 0.530 175.429 174.900 -0.001 0.000 0.998 104 G CA -0.413 44.702 45.100 0.024 0.000 0.656 104 G HN 0.517 nan 8.290 nan 0.000 0.490 105 G N 0.036 108.806 108.800 -0.050 0.000 2.544 105 G HA2 0.538 4.497 3.960 -0.001 0.000 0.242 105 G HA3 0.538 4.497 3.960 -0.001 0.000 0.242 105 G C 0.147 174.990 174.900 -0.094 0.000 1.247 105 G CA 0.101 45.151 45.100 -0.083 0.000 0.840 105 G HN 0.550 nan 8.290 nan 0.000 0.578 106 R N -0.478 119.963 120.500 -0.099 0.000 2.905 106 R HA 0.692 5.032 4.340 -0.001 0.000 0.260 106 R C -0.307 175.897 176.300 -0.161 0.000 1.086 106 R CA -0.813 55.222 56.100 -0.108 0.000 0.978 106 R CB 2.025 32.275 30.300 -0.083 0.000 1.215 106 R HN 0.664 nan 8.270 nan 0.000 0.480 107 I N -2.763 117.713 120.570 -0.158 0.000 3.191 107 I HA 0.527 4.697 4.170 -0.001 0.000 0.313 107 I C -1.000 174.959 176.117 -0.263 0.000 1.193 107 I CA -1.114 60.078 61.300 -0.179 0.000 0.968 107 I CB 2.594 40.544 38.000 -0.083 0.000 1.262 107 I HN 0.360 nan 8.210 nan 0.000 0.456 108 H N 3.035 122.104 119.070 -0.001 0.000 2.466 108 H HA 0.617 5.172 4.556 -0.001 0.000 0.338 108 H C -0.988 174.330 175.328 -0.017 0.000 1.091 108 H CA -0.480 55.560 56.048 -0.013 0.000 1.207 108 H CB 2.484 32.232 29.762 -0.024 0.000 1.466 108 H HN 0.464 nan 8.280 nan 0.000 0.493 109 I N 4.485 125.120 120.570 0.107 0.000 2.377 109 I HA 0.284 4.453 4.170 -0.001 0.000 0.293 109 I C 0.040 176.203 176.117 0.077 0.000 0.987 109 I CA -0.445 60.895 61.300 0.065 0.000 1.185 109 I CB 1.549 39.589 38.000 0.067 0.000 1.341 109 I HN 0.306 nan 8.210 nan 0.000 0.455 110 I N 5.683 126.270 120.570 0.028 0.000 2.418 110 I HA 0.634 4.804 4.170 -0.001 0.000 0.287 110 I C -0.248 175.950 176.117 0.136 0.000 1.008 110 I CA -0.379 60.962 61.300 0.068 0.000 1.104 110 I CB 1.836 39.801 38.000 -0.058 0.000 1.264 110 I HN 0.605 nan 8.210 nan 0.000 0.438 111 A N 5.832 128.843 122.820 0.319 0.000 2.414 111 A HA 0.582 4.901 4.320 -0.001 0.000 0.306 111 A C -1.450 176.441 177.584 0.513 0.000 1.054 111 A CA -0.496 51.789 52.037 0.414 0.000 0.724 111 A CB 1.486 20.649 19.000 0.271 0.000 1.267 111 A HN 0.825 nan 8.150 nan 0.000 0.418 112 H N 1.637 120.931 119.070 0.372 0.000 2.492 112 H HA 0.584 5.139 4.556 -0.001 0.000 0.345 112 H C 0.699 176.049 175.328 0.037 0.000 1.136 112 H CA 0.674 56.802 56.048 0.133 0.000 1.202 112 H CB 1.595 31.280 29.762 -0.127 0.000 1.524 112 H HN 1.256 nan 8.280 nan 0.000 0.506 113 S N 2.379 117.788 115.700 -0.485 0.000 3.762 113 S HA -0.345 4.124 4.470 -0.001 0.000 0.627 113 S C 1.585 176.125 174.600 -0.100 0.000 2.389 113 S CA 1.621 59.607 58.200 -0.357 0.000 3.978 113 S CB -1.153 61.690 63.200 -0.595 0.000 0.234 113 S HN 0.930 nan 8.310 nan 0.000 0.960 114 Q N 0.664 120.459 119.800 -0.008 0.000 2.297 114 Q HA -0.053 4.287 4.340 -0.001 0.000 0.208 114 Q C 2.198 178.231 176.000 0.056 0.000 0.981 114 Q CA 1.412 57.257 55.803 0.070 0.000 0.876 114 Q CB -0.970 27.892 28.738 0.207 0.000 0.921 114 Q HN 0.793 nan 8.270 nan 0.000 0.446 115 G N -0.202 108.622 108.800 0.039 0.000 2.517 115 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.222 115 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.222 115 G C 1.177 176.140 174.900 0.105 0.000 1.109 115 G CA 0.842 45.975 45.100 0.054 0.000 0.746 115 G HN 0.516 nan 8.290 nan 0.000 0.576 116 G N -0.239 108.619 108.800 0.097 0.000 2.421 116 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.217 116 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.217 116 G C 1.746 176.751 174.900 0.176 0.000 1.143 116 G CA 0.852 46.046 45.100 0.157 0.000 0.784 116 G HN 0.516 nan 8.290 nan 0.000 0.541 117 Q N -0.241 119.605 119.800 0.076 0.000 2.123 117 Q HA -0.052 4.288 4.340 -0.001 0.000 0.199 117 Q C 2.803 178.875 176.000 0.119 0.000 0.966 117 Q CA 1.521 57.386 55.803 0.103 0.000 0.845 117 Q CB -0.138 28.639 28.738 0.064 0.000 0.907 117 Q HN 0.392 nan 8.270 nan 0.000 0.439 118 T N 0.826 115.447 114.554 0.111 0.000 2.777 118 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 118 T C 1.882 176.642 174.700 0.100 0.000 1.040 118 T CA 1.134 63.295 62.100 0.102 0.000 1.141 118 T CB -0.225 68.689 68.868 0.077 0.000 0.868 118 T HN 0.367 nan 8.240 nan 0.000 0.444 119 A N 1.921 124.817 122.820 0.126 0.000 1.877 119 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 119 A C 2.362 180.039 177.584 0.155 0.000 1.186 119 A CA 1.511 53.629 52.037 0.135 0.000 0.620 119 A CB -0.543 18.562 19.000 0.175 0.000 0.822 119 A HN 0.403 nan 8.150 nan 0.000 0.443 120 R N -1.392 119.247 120.500 0.232 0.000 2.103 120 R HA -0.153 4.186 4.340 -0.001 0.000 0.242 120 R C 2.333 178.687 176.300 0.090 0.000 1.142 120 R CA 1.897 58.141 56.100 0.240 0.000 0.960 120 R CB -0.394 30.081 30.300 0.291 0.000 0.858 120 R HN 0.669 nan 8.270 nan 0.000 0.439 121 M N 0.438 120.059 119.600 0.034 0.000 2.175 121 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 121 M C 2.016 178.325 176.300 0.016 0.000 1.063 121 M CA 1.240 56.516 55.300 -0.040 0.000 1.119 121 M CB 0.028 32.639 32.600 0.018 0.000 1.377 121 M HN 0.181 nan 8.290 nan 0.000 0.415 122 L N -0.071 121.165 121.223 0.021 0.000 2.046 122 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 122 L C 1.985 178.818 176.870 -0.062 0.000 1.077 122 L CA 1.583 56.408 54.840 -0.025 0.000 0.747 122 L CB -0.716 41.341 42.059 -0.005 0.000 0.896 122 L HN 0.131 nan 8.230 nan 0.000 0.432 123 V N -0.837 119.063 119.914 -0.024 0.000 2.343 123 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 123 V C 2.794 178.897 176.094 0.015 0.000 1.051 123 V CA 1.826 64.105 62.300 -0.035 0.000 1.036 123 V CB -0.681 31.167 31.823 0.041 0.000 0.654 123 V HN 0.686 nan 8.190 nan 0.000 0.451 124 S N -0.576 115.159 115.700 0.058 0.000 2.382 124 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 124 S C 1.938 176.640 174.600 0.170 0.000 1.027 124 S CA 1.544 59.812 58.200 0.113 0.000 0.991 124 S CB -0.274 62.965 63.200 0.066 0.000 0.823 124 S HN 0.501 nan 8.310 nan 0.000 0.469 125 L N 0.836 122.140 121.223 0.136 0.000 2.005 125 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 125 L C 2.548 179.415 176.870 -0.005 0.000 1.072 125 L CA 1.176 56.074 54.840 0.096 0.000 0.744 125 L CB -0.620 41.423 42.059 -0.027 0.000 0.895 125 L HN 0.327 nan 8.230 nan 0.000 0.433 126 L N -0.239 120.926 121.223 -0.097 0.000 2.021 126 L HA -0.303 4.036 4.340 -0.001 0.000 0.215 126 L C 2.617 179.496 176.870 0.014 0.000 1.074 126 L CA 1.779 56.552 54.840 -0.112 0.000 0.760 126 L CB -0.451 41.434 42.059 -0.291 0.000 0.889 126 L HN 0.348 nan 8.230 nan 0.000 0.433 127 E N -0.171 120.042 120.200 0.020 0.000 2.046 127 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 127 E C 1.613 178.245 176.600 0.054 0.000 0.982 127 E CA 1.208 57.635 56.400 0.045 0.000 0.800 127 E CB 0.252 29.988 29.700 0.060 0.000 0.756 127 E HN 0.435 nan 8.360 nan 0.000 0.449 128 N N -0.572 118.186 118.700 0.096 0.000 2.197 128 N HA 0.127 4.867 4.740 -0.001 0.000 0.201 128 N C 0.652 176.239 175.510 0.129 0.000 1.148 128 N CA 0.696 53.812 53.050 0.110 0.000 0.883 128 N CB 1.248 39.826 38.487 0.153 0.000 1.012 128 N HN 0.239 nan 8.380 nan 0.000 0.507 129 G N 1.343 110.228 108.800 0.142 0.000 2.578 129 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.275 129 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.275 129 G C -0.420 174.619 174.900 0.230 0.000 1.271 129 G CA 0.208 45.420 45.100 0.186 0.000 0.941 129 G HN 0.396 nan 8.290 nan 0.000 0.564 130 S N -1.079 114.771 115.700 0.251 0.000 2.707 130 S HA 0.510 4.979 4.470 -0.001 0.000 0.303 130 S C 0.794 175.442 174.600 0.081 0.000 1.132 130 S CA 0.759 59.046 58.200 0.146 0.000 1.046 130 S CB 1.589 64.881 63.200 0.154 0.000 1.004 130 S HN 0.907 nan 8.310 nan 0.000 0.483 131 Q N 2.887 122.710 119.800 0.038 0.000 2.061 131 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 131 Q C 1.524 177.532 176.000 0.014 0.000 0.984 131 Q CA 1.828 57.649 55.803 0.029 0.000 0.846 131 Q CB -0.137 28.607 28.738 0.011 0.000 0.902 131 Q HN 0.901 nan 8.270 nan 0.000 0.421 132 E N -0.328 119.853 120.200 -0.031 0.000 2.085 132 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 132 E C 1.912 178.501 176.600 -0.020 0.000 0.994 132 E CA 1.105 57.479 56.400 -0.044 0.000 0.801 132 E CB 0.162 29.785 29.700 -0.128 0.000 0.743 132 E HN 0.381 nan 8.360 nan 0.000 0.453 133 E N 0.205 120.366 120.200 -0.065 0.000 2.106 133 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 133 E C 2.118 178.764 176.600 0.076 0.000 0.984 133 E CA 0.621 56.974 56.400 -0.079 0.000 0.806 133 E CB -0.165 29.318 29.700 -0.361 0.000 0.750 133 E HN 0.255 nan 8.360 nan 0.000 0.458 134 R N 0.810 121.367 120.500 0.095 0.000 2.073 134 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 134 R C 2.302 178.668 176.300 0.109 0.000 1.134 134 R CA 1.279 57.450 56.100 0.118 0.000 0.952 134 R CB -0.226 30.136 30.300 0.103 0.000 0.850 134 R HN 0.248 nan 8.270 nan 0.000 0.433 135 E N -0.346 119.910 120.200 0.093 0.000 2.110 135 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 135 E C 1.678 178.355 176.600 0.129 0.000 0.988 135 E CA 1.055 57.506 56.400 0.085 0.000 0.804 135 E CB -0.121 29.615 29.700 0.060 0.000 0.745 135 E HN 0.337 nan 8.360 nan 0.000 0.458 136 Y N 0.944 121.270 120.300 0.044 0.000 2.242 136 Y HA -0.169 4.381 4.550 -0.001 0.000 0.291 136 Y C 2.177 178.165 175.900 0.146 0.000 1.137 136 Y CA 1.199 59.361 58.100 0.104 0.000 1.181 136 Y CB -0.169 38.295 38.460 0.007 0.000 0.989 136 Y HN 0.004 nan 8.280 nan 0.000 0.527 137 A N 0.249 123.221 122.820 0.254 0.000 1.877 137 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 137 A C 2.235 179.885 177.584 0.110 0.000 1.186 137 A CA 1.979 54.136 52.037 0.199 0.000 0.620 137 A CB -0.528 18.581 19.000 0.183 0.000 0.822 137 A HN 0.459 nan 8.150 nan 0.000 0.443 138 K N -0.623 119.822 120.400 0.075 0.000 2.062 138 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 138 K C 2.303 178.885 176.600 -0.030 0.000 1.051 138 K CA 0.948 57.252 56.287 0.029 0.000 0.941 138 K CB -0.265 32.251 32.500 0.028 0.000 0.719 138 K HN 0.430 nan 8.250 nan 0.000 0.440 139 A N 0.888 123.664 122.820 -0.073 0.000 1.933 139 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 139 A C 1.445 178.784 177.584 -0.409 0.000 1.175 139 A CA 1.276 53.178 52.037 -0.225 0.000 0.628 139 A CB -0.463 18.381 19.000 -0.261 0.000 0.814 139 A HN 0.326 nan 8.150 nan 0.000 0.444 140 H N -1.408 117.516 119.070 -0.243 0.000 2.586 140 H HA 0.130 4.685 4.556 -0.001 0.000 0.273 140 H C 0.029 175.309 175.328 -0.080 0.000 0.997 140 H CA 0.170 56.087 56.048 -0.217 0.000 1.177 140 H CB -0.216 29.314 29.762 -0.388 0.000 1.471 140 H HN 0.644 nan 8.280 nan 0.000 0.538 141 N N 1.507 120.222 118.700 0.024 0.000 2.688 141 N HA -0.177 4.562 4.740 -0.001 0.000 0.258 141 N C -0.409 175.155 175.510 0.091 0.000 1.016 141 N CA 0.290 53.369 53.050 0.048 0.000 0.747 141 N CB -0.646 37.857 38.487 0.026 0.000 0.895 141 N HN 0.162 nan 8.380 nan 0.000 0.543 142 V N -2.187 117.802 119.914 0.126 0.000 3.155 142 V HA 0.763 4.883 4.120 -0.001 0.000 0.313 142 V C 0.815 177.004 176.094 0.157 0.000 1.162 142 V CA -0.322 62.066 62.300 0.148 0.000 1.048 142 V CB 1.523 33.452 31.823 0.177 0.000 1.092 142 V HN 0.310 nan 8.190 nan 0.000 0.447 143 S N 1.000 116.805 115.700 0.176 0.000 2.626 143 S HA 0.697 5.166 4.470 -0.001 0.000 0.257 143 S C -0.541 174.183 174.600 0.207 0.000 1.288 143 S CA -0.327 57.978 58.200 0.176 0.000 0.980 143 S CB 1.069 64.377 63.200 0.181 0.000 0.975 143 S HN 1.431 nan 8.310 nan 0.000 0.577 144 L N 0.857 122.202 121.223 0.204 0.000 2.505 144 L HA 0.530 4.869 4.340 -0.001 0.000 0.266 144 L C -0.140 176.860 176.870 0.216 0.000 0.954 144 L CA -0.114 54.873 54.840 0.245 0.000 0.852 144 L CB 2.005 44.194 42.059 0.218 0.000 1.282 144 L HN 0.921 nan 8.230 nan 0.000 0.403 145 S N 5.132 120.973 115.700 0.235 0.000 2.549 145 S HA 0.294 4.763 4.470 -0.001 0.000 0.283 145 S C -1.631 172.913 174.600 -0.093 0.000 1.320 145 S CA -0.614 57.593 58.200 0.012 0.000 1.058 145 S CB 0.862 63.899 63.200 -0.272 0.000 0.882 145 S HN 0.646 nan 8.310 nan 0.000 0.498 146 P HA -0.112 nan 4.420 nan 0.000 0.218 146 P C 1.585 178.719 177.300 -0.277 0.000 1.146 146 P CA 0.628 63.673 63.100 -0.091 0.000 0.813 146 P CB 0.039 31.675 31.700 -0.107 0.000 0.778 147 L N -1.905 118.893 121.223 -0.708 0.000 2.129 147 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 147 L C 1.621 178.135 176.870 -0.594 0.000 1.087 147 L CA 1.942 56.206 54.840 -0.960 0.000 0.757 147 L CB -0.738 40.379 42.059 -1.570 0.000 0.896 147 L HN 0.010 nan 8.230 nan 0.000 0.434 148 F N -0.620 119.264 119.950 -0.109 0.000 2.797 148 F HA 0.023 4.549 4.527 -0.001 0.000 0.302 148 F C 2.258 178.084 175.800 0.043 0.000 1.130 148 F CA 0.016 58.004 58.000 -0.020 0.000 1.387 148 F CB -0.390 38.624 39.000 0.023 0.000 1.107 148 F HN 0.057 nan 8.300 nan 0.000 0.577 149 E N 0.274 120.582 120.200 0.179 0.000 2.076 149 E HA 0.291 4.640 4.350 -0.001 0.000 0.190 149 E C 1.319 177.978 176.600 0.099 0.000 0.979 149 E CA 0.937 57.431 56.400 0.158 0.000 0.807 149 E CB -0.031 29.769 29.700 0.167 0.000 0.761 149 E HN 0.300 nan 8.360 nan 0.000 0.454 150 G N -1.989 106.871 108.800 0.100 0.000 2.661 150 G HA2 0.128 4.087 3.960 -0.001 0.000 0.685 150 G HA3 0.128 4.087 3.960 -0.001 0.000 0.685 150 G C 0.546 175.319 174.900 -0.212 0.000 1.298 150 G CA -0.494 44.614 45.100 0.014 0.000 0.855 150 G HN 0.831 nan 8.290 nan 0.000 0.560 151 G N -1.224 107.471 108.800 -0.175 0.000 2.153 151 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.252 151 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.252 151 G C 0.235 174.901 174.900 -0.390 0.000 0.994 151 G CA 1.776 46.726 45.100 -0.250 0.000 0.698 151 G HN 1.892 nan 8.290 nan 0.000 0.521 152 H N -1.357 117.725 119.070 0.019 0.000 2.621 152 H HA 0.798 5.353 4.556 -0.001 0.000 0.360 152 H C -0.155 175.178 175.328 0.007 0.000 1.163 152 H CA -0.344 55.722 56.048 0.030 0.000 1.194 152 H CB 1.891 31.664 29.762 0.018 0.000 1.649 152 H HN 0.492 nan 8.280 nan 0.000 0.532 153 H N 1.787 120.877 119.070 0.033 0.000 3.154 153 H HA 0.211 4.766 4.556 -0.001 0.000 0.330 153 H C -1.600 173.748 175.328 0.033 0.000 1.033 153 H CA -0.961 55.049 56.048 -0.063 0.000 1.393 153 H CB 0.229 29.979 29.762 -0.020 0.000 1.951 153 H HN 0.560 nan 8.280 nan 0.000 0.466 154 F N 2.903 122.480 119.950 -0.622 0.000 3.087 154 F HA 0.388 4.915 4.527 -0.001 0.000 0.371 154 F C -1.669 173.837 175.800 -0.489 0.000 1.144 154 F CA -0.352 57.338 58.000 -0.516 0.000 1.030 154 F CB -0.537 38.337 39.000 -0.210 0.000 1.366 154 F HN 0.209 nan 8.300 nan 0.000 0.522 155 V N 3.906 123.584 119.914 -0.393 0.000 2.348 155 V HA 0.208 4.327 4.120 -0.001 0.000 0.270 155 V C 1.089 177.080 176.094 -0.172 0.000 1.037 155 V CA -0.324 61.862 62.300 -0.190 0.000 0.872 155 V CB 1.105 32.838 31.823 -0.149 0.000 1.002 155 V HN 0.425 nan 8.190 nan 0.000 0.464 156 L N 4.997 126.149 121.223 -0.119 0.000 2.109 156 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 156 L C 1.083 178.007 176.870 0.090 0.000 1.086 156 L CA 1.623 56.465 54.840 0.002 0.000 0.760 156 L CB 0.117 42.105 42.059 -0.120 0.000 0.910 156 L HN 0.841 nan 8.230 nan 0.000 0.437 157 S N -2.277 113.456 115.700 0.055 0.000 2.570 157 S HA 0.692 5.161 4.470 -0.001 0.000 0.270 157 S C -1.121 173.452 174.600 -0.044 0.000 1.149 157 S CA -0.744 57.486 58.200 0.050 0.000 0.837 157 S CB 1.617 64.974 63.200 0.261 0.000 1.124 157 S HN -0.132 nan 8.310 nan 0.000 0.465 158 V N 1.835 121.643 119.914 -0.177 0.000 2.531 158 V HA 0.643 4.763 4.120 -0.001 0.000 0.301 158 V C -0.433 175.712 176.094 0.086 0.000 1.034 158 V CA -0.311 61.965 62.300 -0.040 0.000 0.865 158 V CB 1.893 33.673 31.823 -0.072 0.000 0.995 158 V HN 1.058 nan 8.190 nan 0.000 0.424 159 T N 3.427 118.090 114.554 0.182 0.000 2.797 159 T HA 0.645 4.994 4.350 -0.001 0.000 0.279 159 T C -0.030 174.905 174.700 0.392 0.000 0.991 159 T CA -0.413 61.860 62.100 0.288 0.000 0.979 159 T CB 1.520 70.534 68.868 0.244 0.000 0.943 159 T HN 0.894 nan 8.240 nan 0.000 0.444 160 T N 0.853 115.712 114.554 0.509 0.000 2.863 160 T HA 0.794 5.143 4.350 -0.001 0.000 0.285 160 T C -0.607 174.374 174.700 0.468 0.000 1.009 160 T CA -0.827 61.559 62.100 0.476 0.000 0.989 160 T CB 0.740 69.942 68.868 0.558 0.000 1.004 160 T HN 0.457 nan 8.240 nan 0.000 0.455 161 I N 2.206 122.996 120.570 0.366 0.000 2.439 161 I HA 0.549 4.718 4.170 -0.001 0.000 0.285 161 I C 0.760 176.980 176.117 0.171 0.000 1.021 161 I CA -1.112 60.383 61.300 0.326 0.000 1.091 161 I CB 1.580 39.777 38.000 0.328 0.000 1.242 161 I HN 1.120 nan 8.210 nan 0.000 0.439 162 A N 3.517 126.420 122.820 0.139 0.000 2.832 162 A HA -0.165 4.155 4.320 -0.001 0.000 0.280 162 A C 0.480 178.080 177.584 0.027 0.000 1.464 162 A CA 0.960 53.040 52.037 0.070 0.000 0.804 162 A CB -2.411 16.574 19.000 -0.026 0.000 1.020 162 A HN 0.668 nan 8.150 nan 0.000 0.563 163 T N 2.145 116.682 114.554 -0.029 0.000 2.832 163 T HA 0.489 4.839 4.350 -0.001 0.000 0.296 163 T C -2.048 172.511 174.700 -0.236 0.000 0.968 163 T CA -0.461 61.523 62.100 -0.194 0.000 1.107 163 T CB 1.149 69.769 68.868 -0.413 0.000 0.916 163 T HN 0.341 nan 8.240 nan 0.000 0.517 164 P HA 0.160 nan 4.420 nan 0.000 0.225 164 P C 0.723 177.945 177.300 -0.129 0.000 1.813 164 P CA -0.262 62.783 63.100 -0.091 0.000 1.013 164 P CB -0.072 31.631 31.700 0.004 0.000 1.961 165 H N 0.435 119.455 119.070 -0.083 0.000 2.422 165 H HA -0.076 4.479 4.556 -0.001 0.000 0.298 165 H C 0.423 175.694 175.328 -0.094 0.000 1.098 165 H CA 1.395 57.364 56.048 -0.133 0.000 1.315 165 H CB 0.025 29.613 29.762 -0.289 0.000 1.382 165 H HN 0.362 nan 8.280 nan 0.000 0.523 166 D N -0.298 120.128 120.400 0.043 0.000 2.463 166 D HA 0.259 4.898 4.640 -0.001 0.000 0.224 166 D C 1.054 177.452 176.300 0.165 0.000 1.174 166 D CA 0.568 54.626 54.000 0.096 0.000 0.829 166 D CB 0.750 41.626 40.800 0.127 0.000 0.993 166 D HN 0.436 nan 8.370 nan 0.000 0.497 167 G N 0.425 109.275 108.800 0.082 0.000 2.756 167 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.678 167 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.678 167 G C -0.336 174.649 174.900 0.142 0.000 1.349 167 G CA -0.334 44.811 45.100 0.075 0.000 0.847 167 G HN 0.221 nan 8.290 nan 0.000 0.548 168 T N -1.816 112.791 114.554 0.089 0.000 2.893 168 T HA 0.664 5.014 4.350 -0.001 0.000 0.293 168 T C 1.702 176.425 174.700 0.038 0.000 1.027 168 T CA 1.067 63.237 62.100 0.117 0.000 0.988 168 T CB 1.248 70.155 68.868 0.065 0.000 1.043 168 T HN 1.953 nan 8.240 nan 0.000 0.461 169 T N 3.027 117.646 114.554 0.108 0.000 3.113 169 T HA -0.027 4.322 4.350 -0.001 0.000 0.263 169 T C 1.925 176.583 174.700 -0.071 0.000 1.143 169 T CA 0.433 62.525 62.100 -0.015 0.000 1.090 169 T CB -0.329 68.594 68.868 0.093 0.000 0.922 169 T HN 0.408 nan 8.240 nan 0.000 0.521 170 L N 1.518 122.709 121.223 -0.053 0.000 2.129 170 L HA -0.009 4.331 4.340 -0.001 0.000 0.212 170 L C 2.390 178.890 176.870 -0.617 0.000 1.087 170 L CA 1.239 55.985 54.840 -0.157 0.000 0.757 170 L CB -0.663 41.384 42.059 -0.019 0.000 0.896 170 L HN 0.213 nan 8.230 nan 0.000 0.434 171 V N -0.080 119.331 119.914 -0.839 0.000 3.078 171 V HA -0.176 3.943 4.120 -0.001 0.000 0.265 171 V C 1.845 177.452 176.094 -0.813 0.000 1.122 171 V CA 1.374 62.815 62.300 -1.432 0.000 1.141 171 V CB -0.916 30.366 31.823 -0.902 0.000 0.735 171 V HN 0.561 nan 8.190 nan 0.000 0.498 172 N N -0.600 117.753 118.700 -0.577 0.000 2.398 172 N HA 0.135 4.875 4.740 -0.001 0.000 0.188 172 N C 0.688 175.898 175.510 -0.501 0.000 1.122 172 N CA 0.123 52.904 53.050 -0.449 0.000 0.866 172 N CB 0.113 38.279 38.487 -0.536 0.000 0.970 172 N HN 0.436 nan 8.380 nan 0.000 0.462 173 M N 0.889 119.971 119.600 -0.864 0.000 2.250 173 M HA -0.048 4.432 4.480 -0.001 0.000 0.337 173 M C 1.757 177.882 176.300 -0.292 0.000 1.161 173 M CA -0.143 54.608 55.300 -0.916 0.000 1.088 173 M CB 1.077 33.185 32.600 -0.821 0.000 1.639 173 M HN -0.188 nan 8.290 nan 0.000 0.447 174 V N 0.647 120.456 119.914 -0.176 0.000 2.255 174 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 174 V C 1.037 177.139 176.094 0.014 0.000 1.051 174 V CA 1.758 64.036 62.300 -0.037 0.000 1.018 174 V CB -0.539 31.285 31.823 0.001 0.000 0.641 174 V HN 0.776 nan 8.190 nan 0.000 0.445 175 D N -0.684 119.723 120.400 0.013 0.000 2.706 175 D HA 0.162 4.801 4.640 -0.001 0.000 0.236 175 D C 1.203 177.564 176.300 0.102 0.000 1.231 175 D CA -0.211 53.820 54.000 0.051 0.000 0.828 175 D CB 0.219 41.037 40.800 0.030 0.000 1.015 175 D HN 0.363 nan 8.370 nan 0.000 0.484 176 F N 1.512 121.447 119.950 -0.024 0.000 2.120 176 F HA -0.279 4.247 4.527 -0.001 0.000 0.300 176 F C 2.077 177.988 175.800 0.185 0.000 1.095 176 F CA 1.472 59.490 58.000 0.031 0.000 1.249 176 F CB -0.420 38.566 39.000 -0.024 0.000 0.995 176 F HN -0.060 nan 8.300 nan 0.000 0.480 177 T N 0.351 114.975 114.554 0.115 0.000 2.607 177 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 177 T C 1.535 176.230 174.700 -0.009 0.000 1.049 177 T CA 1.940 64.097 62.100 0.096 0.000 1.162 177 T CB -0.505 68.516 68.868 0.256 0.000 0.863 177 T HN 0.266 nan 8.240 nan 0.000 0.424 178 D N 0.424 120.837 120.400 0.022 0.000 2.117 178 D HA -0.036 4.603 4.640 -0.001 0.000 0.198 178 D C 2.485 178.820 176.300 0.059 0.000 0.982 178 D CA 0.722 54.743 54.000 0.034 0.000 0.828 178 D CB -0.188 40.630 40.800 0.030 0.000 0.967 178 D HN 0.109 nan 8.370 nan 0.000 0.464 179 R N 0.207 120.737 120.500 0.050 0.000 2.096 179 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 179 R C 2.250 178.588 176.300 0.063 0.000 1.127 179 R CA 0.353 56.528 56.100 0.125 0.000 0.968 179 R CB -1.308 29.069 30.300 0.129 0.000 0.861 179 R HN 0.306 nan 8.270 nan 0.000 0.440 180 F N 0.499 120.211 119.950 -0.397 0.000 2.102 180 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 180 F C 1.797 177.220 175.800 -0.628 0.000 1.105 180 F CA 1.435 59.049 58.000 -0.644 0.000 1.239 180 F CB -0.281 38.004 39.000 -1.191 0.000 0.991 180 F HN -0.123 nan 8.300 nan 0.000 0.474 181 F N 0.564 120.308 119.950 -0.343 0.000 2.407 181 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 181 F C 2.144 177.806 175.800 -0.230 0.000 1.097 181 F CA 1.053 58.801 58.000 -0.419 0.000 1.422 181 F CB -0.618 38.136 39.000 -0.410 0.000 1.067 181 F HN -0.037 nan 8.300 nan 0.000 0.539 182 D N 0.026 120.441 120.400 0.024 0.000 2.178 182 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 182 D C 2.286 178.384 176.300 -0.337 0.000 0.974 182 D CA 0.714 54.744 54.000 0.050 0.000 0.841 182 D CB -0.374 40.596 40.800 0.285 0.000 0.953 182 D HN 0.207 nan 8.370 nan 0.000 0.478 183 L N 1.071 121.930 121.223 -0.606 0.000 2.046 183 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 183 L C 2.012 178.529 176.870 -0.588 0.000 1.077 183 L CA 1.626 55.824 54.840 -1.069 0.000 0.747 183 L CB -0.495 41.147 42.059 -0.695 0.000 0.896 183 L HN -0.123 nan 8.230 nan 0.000 0.432 184 Q N 0.227 119.741 119.800 -0.477 0.000 2.096 184 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 184 Q C 2.238 178.241 176.000 0.004 0.000 0.982 184 Q CA 1.994 57.668 55.803 -0.215 0.000 0.850 184 Q CB -0.332 28.200 28.738 -0.345 0.000 0.901 184 Q HN 0.614 nan 8.270 nan 0.000 0.422 185 K N 0.317 120.750 120.400 0.056 0.000 2.097 185 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 185 K C 2.084 178.666 176.600 -0.029 0.000 1.049 185 K CA 1.096 57.450 56.287 0.112 0.000 0.933 185 K CB -0.143 32.448 32.500 0.152 0.000 0.717 185 K HN 0.139 nan 8.250 nan 0.000 0.442 186 A N 0.957 123.679 122.820 -0.164 0.000 1.969 186 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 186 A C 2.324 179.838 177.584 -0.117 0.000 1.169 186 A CA 1.173 53.113 52.037 -0.161 0.000 0.635 186 A CB -0.440 18.356 19.000 -0.339 0.000 0.810 186 A HN 0.066 nan 8.150 nan 0.000 0.445 187 V N -0.002 119.839 119.914 -0.122 0.000 2.453 187 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 187 V C 2.511 178.528 176.094 -0.130 0.000 1.048 187 V CA 1.592 63.861 62.300 -0.052 0.000 1.049 187 V CB -0.645 31.202 31.823 0.041 0.000 0.672 187 V HN 0.567 nan 8.190 nan 0.000 0.457 188 L N -0.100 121.036 121.223 -0.146 0.000 2.042 188 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 188 L C 2.588 179.333 176.870 -0.209 0.000 1.076 188 L CA 2.196 56.898 54.840 -0.231 0.000 0.749 188 L CB -0.452 41.524 42.059 -0.138 0.000 0.893 188 L HN 0.434 nan 8.230 nan 0.000 0.432 189 E N -0.082 120.044 120.200 -0.123 0.000 2.107 189 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 189 E C 2.198 178.703 176.600 -0.159 0.000 0.982 189 E CA 0.870 57.209 56.400 -0.102 0.000 0.809 189 E CB 0.037 29.714 29.700 -0.037 0.000 0.756 189 E HN 0.450 nan 8.360 nan 0.000 0.459 190 A N 0.956 123.679 122.820 -0.160 0.000 1.978 190 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 190 A C 2.170 179.442 177.584 -0.521 0.000 1.170 190 A CA 1.585 53.513 52.037 -0.181 0.000 0.636 190 A CB -0.487 18.483 19.000 -0.049 0.000 0.810 190 A HN 0.344 nan 8.150 nan 0.000 0.448 191 A N -1.811 120.559 122.820 -0.750 0.000 2.302 191 A HA 0.522 4.841 4.320 -0.001 0.000 0.219 191 A C 1.298 178.487 177.584 -0.657 0.000 1.243 191 A CA 0.995 52.214 52.037 -1.364 0.000 0.856 191 A CB -1.065 17.276 19.000 -1.098 0.000 0.893 191 A HN 2.032 nan 8.150 nan 0.000 0.491 192 A N -1.604 120.995 122.820 -0.369 0.000 2.869 192 A HA -0.092 4.228 4.320 -0.001 0.000 0.280 192 A C 0.104 177.635 177.584 -0.088 0.000 1.458 192 A CA 0.876 52.809 52.037 -0.173 0.000 0.776 192 A CB -2.454 16.463 19.000 -0.138 0.000 1.028 192 A HN 0.988 nan 8.150 nan 0.000 0.547 193 V N -0.287 119.574 119.914 -0.089 0.000 2.448 193 V HA 0.739 4.859 4.120 -0.001 0.000 0.295 193 V C 0.754 176.933 176.094 0.142 0.000 1.025 193 V CA -0.375 61.956 62.300 0.052 0.000 0.859 193 V CB 1.597 33.375 31.823 -0.074 0.000 0.988 193 V HN 1.464 nan 8.190 nan 0.000 0.431 194 A N 3.263 126.277 122.820 0.324 0.000 2.322 194 A HA 0.585 4.904 4.320 -0.001 0.000 0.269 194 A C 1.049 178.812 177.584 0.297 0.000 1.094 194 A CA 0.298 52.473 52.037 0.230 0.000 0.807 194 A CB 0.771 19.857 19.000 0.143 0.000 1.047 194 A HN 1.211 nan 8.150 nan 0.000 0.487 195 S N -0.702 115.101 115.700 0.173 0.000 2.539 195 S HA -0.001 4.468 4.470 -0.001 0.000 0.221 195 S C 0.486 175.137 174.600 0.084 0.000 0.987 195 S CA 0.270 58.581 58.200 0.185 0.000 0.929 195 S CB -0.634 62.634 63.200 0.112 0.000 0.832 195 S HN 0.880 nan 8.310 nan 0.000 0.492 196 N N 0.552 119.271 118.700 0.031 0.000 2.328 196 N HA 0.300 5.040 4.740 -0.001 0.000 0.247 196 N C -0.803 174.637 175.510 -0.116 0.000 1.165 196 N CA -0.420 52.610 53.050 -0.035 0.000 0.873 196 N CB 0.916 39.388 38.487 -0.025 0.000 1.125 196 N HN 0.121 nan 8.380 nan 0.000 0.513 197 V N 1.634 121.426 119.914 -0.203 0.000 2.531 197 V HA 0.375 4.495 4.120 -0.001 0.000 0.301 197 V C -2.196 173.612 176.094 -0.477 0.000 1.034 197 V CA -1.661 60.401 62.300 -0.398 0.000 0.865 197 V CB 2.102 33.497 31.823 -0.713 0.000 0.995 197 V HN 0.122 nan 8.190 nan 0.000 0.424 198 P HA 0.123 nan 4.420 nan 0.000 0.231 198 P C -0.512 176.665 177.300 -0.205 0.000 1.756 198 P CA -0.337 62.596 63.100 -0.278 0.000 0.990 198 P CB -0.681 30.892 31.700 -0.212 0.000 1.973 199 Y N 0.013 120.238 120.300 -0.125 0.000 2.881 199 Y HA -0.097 4.453 4.550 -0.001 0.000 0.335 199 Y C 2.337 178.199 175.900 -0.065 0.000 1.263 199 Y CA 0.908 58.984 58.100 -0.041 0.000 1.572 199 Y CB -0.461 38.019 38.460 0.033 0.000 1.237 199 Y HN 0.110 nan 8.280 nan 0.000 0.568 200 T N 1.198 115.827 114.554 0.125 0.000 2.857 200 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 200 T C 1.029 175.763 174.700 0.056 0.000 1.048 200 T CA 1.164 63.293 62.100 0.048 0.000 1.139 200 T CB -0.126 68.765 68.868 0.038 0.000 0.874 200 T HN 0.706 nan 8.240 nan 0.000 0.455 201 S N 0.122 115.886 115.700 0.106 0.000 2.645 201 S HA 0.226 4.695 4.470 -0.001 0.000 0.266 201 S C 1.090 175.707 174.600 0.029 0.000 1.258 201 S CA -0.546 57.691 58.200 0.061 0.000 0.990 201 S CB 1.195 64.440 63.200 0.075 0.000 0.967 201 S HN 0.324 nan 8.310 nan 0.000 0.556 202 Q N -0.247 119.552 119.800 -0.001 0.000 2.096 202 Q HA 0.033 4.372 4.340 -0.001 0.000 0.197 202 Q C 1.943 177.963 176.000 0.033 0.000 0.964 202 Q CA 1.397 57.211 55.803 0.018 0.000 0.838 202 Q CB -0.258 28.509 28.738 0.048 0.000 0.906 202 Q HN 1.046 nan 8.270 nan 0.000 0.444 203 V N -1.167 118.663 119.914 -0.140 0.000 0.438 203 V HA -0.314 3.805 4.120 -0.001 0.000 0.089 203 V C -0.741 175.288 176.094 -0.107 0.000 2.664 203 V CA 2.349 64.446 62.300 -0.339 0.000 3.764 203 V CB -0.699 30.760 31.823 -0.607 0.000 1.054 203 V HN 0.574 nan 8.190 nan 0.000 1.093 204 Y N 1.713 122.032 120.300 0.031 0.000 2.294 204 Y HA 0.611 5.160 4.550 -0.001 0.000 0.329 204 Y C -0.729 175.335 175.900 0.273 0.000 1.135 204 Y CA -1.505 56.601 58.100 0.010 0.000 1.213 204 Y CB 0.908 39.261 38.460 -0.179 0.000 1.141 204 Y HN 0.582 nan 8.280 nan 0.000 0.446 205 D N 4.095 124.687 120.400 0.321 0.000 2.313 205 D HA 0.160 4.800 4.640 -0.001 0.000 0.239 205 D C 0.324 176.735 176.300 0.185 0.000 1.142 205 D CA -0.140 54.030 54.000 0.282 0.000 0.847 205 D CB 0.475 41.407 40.800 0.221 0.000 1.082 205 D HN 0.353 nan 8.370 nan 0.000 0.480 206 F N 2.730 122.785 119.950 0.175 0.000 2.699 206 F HA 0.066 4.592 4.527 -0.001 0.000 0.298 206 F C 1.395 177.338 175.800 0.237 0.000 1.154 206 F CA 0.327 58.428 58.000 0.168 0.000 1.457 206 F CB -0.319 38.793 39.000 0.187 0.000 1.106 206 F HN 0.454 nan 8.300 nan 0.000 0.585 207 K N -0.041 120.573 120.400 0.356 0.000 3.125 207 K HA -0.212 4.108 4.320 -0.001 0.000 0.268 207 K C -0.005 176.794 176.600 0.331 0.000 1.078 207 K CA 0.190 56.665 56.287 0.314 0.000 0.775 207 K CB -2.060 30.620 32.500 0.300 0.000 1.253 207 K HN 0.313 nan 8.250 nan 0.000 0.486 208 L N -0.004 121.431 121.223 0.354 0.000 2.912 208 L HA 0.081 4.421 4.340 -0.001 0.000 0.240 208 L C 0.865 177.912 176.870 0.295 0.000 1.262 208 L CA -0.283 54.777 54.840 0.367 0.000 1.058 208 L CB 0.086 42.400 42.059 0.424 0.000 1.383 208 L HN 0.176 nan 8.230 nan 0.000 0.512 209 D N 0.502 121.045 120.400 0.238 0.000 2.158 209 D HA -0.276 4.364 4.640 -0.001 0.000 0.197 209 D C 2.295 178.688 176.300 0.155 0.000 0.995 209 D CA 1.370 55.486 54.000 0.193 0.000 0.846 209 D CB 0.084 40.995 40.800 0.185 0.000 0.941 209 D HN 0.429 nan 8.370 nan 0.000 0.456 210 Q N 0.053 119.894 119.800 0.068 0.000 2.124 210 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 210 Q C 1.349 177.247 176.000 -0.171 0.000 0.977 210 Q CA 1.269 56.987 55.803 -0.143 0.000 0.850 210 Q CB -0.905 27.449 28.738 -0.640 0.000 0.901 210 Q HN 0.579 nan 8.270 nan 0.000 0.429 211 W N 0.663 121.989 121.300 0.044 0.000 3.290 211 W HA 0.383 5.042 4.660 -0.001 0.000 0.287 211 W C 0.954 177.534 176.519 0.102 0.000 1.288 211 W CA 0.194 57.588 57.345 0.082 0.000 1.725 211 W CB 0.447 29.946 29.460 0.066 0.000 1.103 211 W HN 0.432 nan 8.180 nan 0.000 0.670 212 G N 1.372 110.346 108.800 0.290 0.000 2.198 212 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 212 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 212 G C -0.244 174.793 174.900 0.229 0.000 1.025 212 G CA -0.145 45.090 45.100 0.225 0.000 0.769 212 G HN 0.200 nan 8.290 nan 0.000 0.507 213 L N -0.660 120.731 121.223 0.280 0.000 2.309 213 L HA 0.914 5.253 4.340 -0.001 0.000 0.282 213 L C 0.371 177.418 176.870 0.295 0.000 1.036 213 L CA -1.042 53.965 54.840 0.278 0.000 0.806 213 L CB 1.778 43.999 42.059 0.271 0.000 1.220 213 L HN 0.095 nan 8.230 nan 0.000 0.429 214 R N 1.516 122.172 120.500 0.260 0.000 2.561 214 R HA 0.319 4.658 4.340 -0.001 0.000 0.266 214 R C -0.999 175.230 176.300 -0.119 0.000 1.091 214 R CA -0.832 55.341 56.100 0.122 0.000 0.927 214 R CB 1.450 31.793 30.300 0.072 0.000 1.240 214 R HN 0.441 nan 8.270 nan 0.000 0.449 215 R N 1.787 121.950 120.500 -0.561 0.000 2.522 215 R HA 0.089 4.428 4.340 -0.001 0.000 0.284 215 R C -0.550 175.544 176.300 -0.343 0.000 1.032 215 R CA 0.321 55.907 56.100 -0.857 0.000 1.049 215 R CB 0.616 30.305 30.300 -1.019 0.000 0.956 215 R HN 0.555 nan 8.270 nan 0.000 0.422 216 Q N 4.366 124.011 119.800 -0.258 0.000 2.230 216 Q HA 0.281 4.620 4.340 -0.001 0.000 0.248 216 Q C -2.184 173.721 176.000 -0.159 0.000 0.915 216 Q CA -1.985 53.731 55.803 -0.145 0.000 0.900 216 Q CB 1.343 30.028 28.738 -0.090 0.000 1.229 216 Q HN 0.456 nan 8.270 nan 0.000 0.439 217 P HA -0.003 nan 4.420 nan 0.000 0.261 217 P C 0.226 177.454 177.300 -0.121 0.000 1.203 217 P CA 0.970 64.010 63.100 -0.100 0.000 0.767 217 P CB 0.321 31.981 31.700 -0.067 0.000 0.785 218 G N 1.994 110.710 108.800 -0.139 0.000 2.176 218 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.232 218 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.232 218 G C -0.038 174.729 174.900 -0.221 0.000 0.986 218 G CA -0.205 44.799 45.100 -0.160 0.000 0.643 218 G HN 0.618 nan 8.290 nan 0.000 0.522 219 E N 1.095 121.146 120.200 -0.248 0.000 2.171 219 E HA 0.630 4.979 4.350 -0.001 0.000 0.271 219 E C 0.788 177.209 176.600 -0.298 0.000 0.916 219 E CA -0.030 56.192 56.400 -0.297 0.000 0.774 219 E CB 1.146 30.689 29.700 -0.261 0.000 1.128 219 E HN 0.424 nan 8.360 nan 0.000 0.403 220 S N 2.993 118.546 115.700 -0.245 0.000 2.645 220 S HA 0.163 4.632 4.470 -0.001 0.000 0.266 220 S C 0.758 175.198 174.600 -0.267 0.000 1.258 220 S CA -0.524 57.525 58.200 -0.251 0.000 0.990 220 S CB 0.385 63.501 63.200 -0.140 0.000 0.967 220 S HN 0.551 nan 8.310 nan 0.000 0.556 221 F N 0.875 120.729 119.950 -0.160 0.000 2.186 221 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 221 F C 2.204 177.599 175.800 -0.674 0.000 1.090 221 F CA 1.202 58.914 58.000 -0.480 0.000 1.307 221 F CB -0.738 37.944 39.000 -0.531 0.000 1.019 221 F HN 0.528 nan 8.300 nan 0.000 0.489 222 D N -1.046 119.260 120.400 -0.156 0.000 2.106 222 D HA -0.237 4.402 4.640 -0.001 0.000 0.191 222 D C 2.312 178.591 176.300 -0.034 0.000 0.997 222 D CA 1.606 55.561 54.000 -0.075 0.000 0.834 222 D CB -0.619 40.178 40.800 -0.005 0.000 0.956 222 D HN 0.299 nan 8.370 nan 0.000 0.448 223 H N -0.622 118.390 119.070 -0.096 0.000 2.363 223 H HA -0.149 4.406 4.556 -0.001 0.000 0.301 223 H C 2.079 177.396 175.328 -0.018 0.000 1.074 223 H CA 1.079 57.090 56.048 -0.062 0.000 1.354 223 H CB -0.350 29.372 29.762 -0.067 0.000 1.397 223 H HN 0.119 nan 8.280 nan 0.000 0.516 224 Y N 1.184 121.473 120.300 -0.019 0.000 2.097 224 Y HA -0.257 4.292 4.550 -0.001 0.000 0.282 224 Y C 2.330 178.227 175.900 -0.005 0.000 1.152 224 Y CA 1.574 59.657 58.100 -0.030 0.000 1.136 224 Y CB -1.008 37.412 38.460 -0.066 0.000 0.975 224 Y HN 0.076 nan 8.280 nan 0.000 0.498 225 F N 0.841 120.660 119.950 -0.218 0.000 2.161 225 F HA -0.197 4.330 4.527 -0.001 0.000 0.300 225 F C 2.371 177.750 175.800 -0.701 0.000 1.089 225 F CA 1.383 59.040 58.000 -0.573 0.000 1.282 225 F CB -1.186 37.604 39.000 -0.349 0.000 1.010 225 F HN 0.137 nan 8.300 nan 0.000 0.485 226 E N 0.202 120.240 120.200 -0.270 0.000 2.110 226 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 226 E C 2.364 178.753 176.600 -0.351 0.000 0.988 226 E CA 0.788 56.986 56.400 -0.338 0.000 0.804 226 E CB -0.340 29.186 29.700 -0.290 0.000 0.745 226 E HN 0.447 nan 8.360 nan 0.000 0.458 227 R N 0.204 120.524 120.500 -0.301 0.000 2.090 227 R HA 0.042 4.381 4.340 -0.001 0.000 0.228 227 R C 2.644 178.763 176.300 -0.302 0.000 1.110 227 R CA 0.521 56.481 56.100 -0.233 0.000 0.973 227 R CB -0.288 29.956 30.300 -0.093 0.000 0.869 227 R HN 0.168 nan 8.270 nan 0.000 0.440 228 L N 0.860 121.803 121.223 -0.465 0.000 2.083 228 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 228 L C 2.203 178.812 176.870 -0.434 0.000 1.083 228 L CA 1.447 55.994 54.840 -0.489 0.000 0.752 228 L CB -0.332 41.334 42.059 -0.656 0.000 0.899 228 L HN 0.144 nan 8.230 nan 0.000 0.433 229 K N -0.049 119.956 120.400 -0.659 0.000 2.280 229 K HA -0.123 4.197 4.320 -0.001 0.000 0.202 229 K C 1.771 178.263 176.600 -0.179 0.000 1.047 229 K CA 1.019 56.953 56.287 -0.588 0.000 0.942 229 K CB 0.038 32.152 32.500 -0.642 0.000 0.739 229 K HN 0.259 nan 8.250 nan 0.000 0.457 230 R N 0.265 120.654 120.500 -0.185 0.000 2.432 230 R HA 0.067 4.407 4.340 -0.001 0.000 0.260 230 R C 0.328 176.573 176.300 -0.092 0.000 0.935 230 R CA -0.124 55.916 56.100 -0.101 0.000 1.080 230 R CB 0.850 31.083 30.300 -0.111 0.000 1.155 230 R HN 0.063 nan 8.270 nan 0.000 0.531 231 S N -0.546 115.084 115.700 -0.117 0.000 2.745 231 S HA 0.378 4.847 4.470 -0.001 0.000 0.292 231 S C -2.059 172.402 174.600 -0.232 0.000 1.133 231 S CA -1.477 56.628 58.200 -0.159 0.000 0.998 231 S CB 1.799 64.890 63.200 -0.182 0.000 1.087 231 S HN -0.262 nan 8.310 nan 0.000 0.551 232 P HA 0.006 nan 4.420 nan 0.000 0.222 232 P C 1.245 178.075 177.300 -0.784 0.000 1.147 232 P CA 0.343 63.039 63.100 -0.674 0.000 0.790 232 P CB -0.010 31.037 31.700 -1.089 0.000 0.780 233 V N -1.798 117.696 119.914 -0.700 0.000 3.380 233 V HA -0.003 4.117 4.120 -0.001 0.000 0.268 233 V C 1.258 177.352 176.094 -0.000 0.000 1.168 233 V CA 0.957 63.026 62.300 -0.385 0.000 1.156 233 V CB -0.757 30.938 31.823 -0.213 0.000 0.785 233 V HN 0.296 nan 8.190 nan 0.000 0.487 234 W N -0.180 120.973 121.300 -0.245 0.000 2.871 234 W HA 0.028 4.687 4.660 -0.001 0.000 0.267 234 W C 1.866 178.303 176.519 -0.136 0.000 1.180 234 W CA 0.954 58.212 57.345 -0.146 0.000 1.463 234 W CB 0.530 29.937 29.460 -0.089 0.000 0.966 234 W HN 0.446 nan 8.180 nan 0.000 0.605 235 T N -2.049 112.426 114.554 -0.133 0.000 3.040 235 T HA 0.096 4.446 4.350 -0.001 0.000 0.250 235 T C 1.044 175.634 174.700 -0.183 0.000 1.058 235 T CA 0.522 62.522 62.100 -0.166 0.000 0.988 235 T CB -0.007 68.806 68.868 -0.092 0.000 0.993 235 T HN -0.021 nan 8.240 nan 0.000 0.519 236 S N 1.527 117.104 115.700 -0.205 0.000 2.713 236 S HA 0.373 4.843 4.470 -0.001 0.000 0.277 236 S C 1.418 175.908 174.600 -0.183 0.000 1.168 236 S CA 0.110 58.217 58.200 -0.155 0.000 0.994 236 S CB 1.030 64.173 63.200 -0.095 0.000 1.054 236 S HN 0.369 nan 8.310 nan 0.000 0.555 237 T N -2.877 111.551 114.554 -0.210 0.000 3.100 237 T HA 0.109 4.458 4.350 -0.001 0.000 0.253 237 T C 0.358 174.904 174.700 -0.257 0.000 1.118 237 T CA 0.589 62.447 62.100 -0.402 0.000 1.058 237 T CB -0.553 67.931 68.868 -0.641 0.000 0.953 237 T HN 0.592 nan 8.240 nan 0.000 0.515 238 D N 3.066 123.350 120.400 -0.194 0.000 2.994 238 D HA 0.215 4.855 4.640 -0.001 0.000 0.240 238 D C -0.031 176.331 176.300 0.103 0.000 1.195 238 D CA -0.096 53.802 54.000 -0.169 0.000 0.957 238 D CB -0.448 40.115 40.800 -0.396 0.000 1.105 238 D HN 0.602 nan 8.370 nan 0.000 0.477 239 T N -3.802 110.809 114.554 0.095 0.000 2.864 239 T HA 0.609 4.958 4.350 -0.001 0.000 0.299 239 T C 1.217 175.990 174.700 0.121 0.000 1.166 239 T CA -0.402 61.762 62.100 0.107 0.000 1.007 239 T CB 1.365 70.211 68.868 -0.036 0.000 1.219 239 T HN -0.140 nan 8.240 nan 0.000 0.506 240 A N 1.021 123.918 122.820 0.127 0.000 1.940 240 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 240 A C 2.337 179.909 177.584 -0.021 0.000 1.176 240 A CA 1.959 54.069 52.037 0.121 0.000 0.631 240 A CB -0.896 18.232 19.000 0.214 0.000 0.814 240 A HN 0.954 nan 8.150 nan 0.000 0.446 241 R N -1.927 118.450 120.500 -0.205 0.000 2.091 241 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 241 R C 2.073 178.226 176.300 -0.245 0.000 1.136 241 R CA 2.151 57.994 56.100 -0.428 0.000 0.959 241 R CB -0.554 29.105 30.300 -1.069 0.000 0.856 241 R HN 0.597 nan 8.270 nan 0.000 0.437 242 Y N 1.557 121.706 120.300 -0.251 0.000 2.220 242 Y HA -0.117 4.432 4.550 -0.001 0.000 0.291 242 Y C 1.514 177.364 175.900 -0.084 0.000 1.129 242 Y CA 1.845 59.845 58.100 -0.166 0.000 1.161 242 Y CB -0.137 38.248 38.460 -0.125 0.000 0.997 242 Y HN 0.137 nan 8.280 nan 0.000 0.522 243 D N 0.118 120.476 120.400 -0.069 0.000 2.264 243 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 243 D C 1.904 178.132 176.300 -0.120 0.000 0.966 243 D CA 0.842 54.784 54.000 -0.096 0.000 0.864 243 D CB -0.253 40.597 40.800 0.083 0.000 0.933 243 D HN 0.383 nan 8.370 nan 0.000 0.499 244 L N 0.474 121.632 121.223 -0.108 0.000 2.395 244 L HA 0.036 4.375 4.340 -0.001 0.000 0.218 244 L C 0.750 177.534 176.870 -0.144 0.000 1.130 244 L CA 0.302 55.097 54.840 -0.075 0.000 0.826 244 L CB -0.252 41.779 42.059 -0.046 0.000 0.941 244 L HN -0.123 nan 8.230 nan 0.000 0.451 245 S N -2.582 112.971 115.700 -0.245 0.000 2.603 245 S HA 0.160 4.629 4.470 -0.001 0.000 0.268 245 S C 1.396 175.882 174.600 -0.190 0.000 1.317 245 S CA -0.289 57.757 58.200 -0.257 0.000 1.012 245 S CB 1.357 64.368 63.200 -0.314 0.000 0.926 245 S HN -0.019 nan 8.310 nan 0.000 0.539 246 V N 2.223 122.056 119.914 -0.135 0.000 2.332 246 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 246 V C 2.982 179.020 176.094 -0.092 0.000 1.055 246 V CA 2.459 64.719 62.300 -0.066 0.000 1.038 246 V CB -1.384 30.378 31.823 -0.101 0.000 0.651 246 V HN 1.095 nan 8.190 nan 0.000 0.450 247 S N 0.490 116.108 115.700 -0.137 0.000 2.387 247 S HA -0.062 4.407 4.470 -0.001 0.000 0.226 247 S C 2.102 176.582 174.600 -0.200 0.000 1.026 247 S CA 1.312 59.440 58.200 -0.120 0.000 0.972 247 S CB -0.721 62.432 63.200 -0.079 0.000 0.814 247 S HN 0.522 nan 8.310 nan 0.000 0.477 248 G N 1.399 109.928 108.800 -0.452 0.000 2.422 248 G HA2 0.084 4.043 3.960 -0.001 0.000 0.218 248 G HA3 0.084 4.043 3.960 -0.001 0.000 0.218 248 G C 1.681 176.415 174.900 -0.277 0.000 1.146 248 G CA 0.766 45.430 45.100 -0.727 0.000 0.769 248 G HN 0.795 nan 8.290 nan 0.000 0.547 249 A N 0.738 123.448 122.820 -0.183 0.000 1.930 249 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 249 A C 2.134 179.705 177.584 -0.022 0.000 1.175 249 A CA 1.987 53.983 52.037 -0.067 0.000 0.627 249 A CB -0.393 18.588 19.000 -0.031 0.000 0.815 249 A HN 0.512 nan 8.150 nan 0.000 0.443 250 E N 0.062 120.251 120.200 -0.018 0.000 2.072 250 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 250 E C 1.898 178.524 176.600 0.043 0.000 0.985 250 E CA 1.247 57.657 56.400 0.016 0.000 0.801 250 E CB -0.123 29.588 29.700 0.019 0.000 0.750 250 E HN 0.519 nan 8.360 nan 0.000 0.452 251 K N 0.512 120.947 120.400 0.059 0.000 2.103 251 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 251 K C 2.372 179.085 176.600 0.188 0.000 1.048 251 K CA 1.202 57.576 56.287 0.145 0.000 0.930 251 K CB -0.296 32.327 32.500 0.206 0.000 0.716 251 K HN 0.287 nan 8.250 nan 0.000 0.444 252 L N 1.490 122.776 121.223 0.105 0.000 2.083 252 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 252 L C 1.707 178.492 176.870 -0.141 0.000 1.083 252 L CA 1.378 56.209 54.840 -0.015 0.000 0.752 252 L CB -0.209 41.840 42.059 -0.015 0.000 0.899 252 L HN 0.156 nan 8.230 nan 0.000 0.433 253 N N -0.103 118.574 118.700 -0.038 0.000 2.244 253 N HA -0.202 4.538 4.740 -0.001 0.000 0.183 253 N C 1.770 177.286 175.510 0.011 0.000 1.016 253 N CA 1.152 54.181 53.050 -0.036 0.000 0.866 253 N CB -0.202 38.277 38.487 -0.012 0.000 0.980 253 N HN 0.511 nan 8.380 nan 0.000 0.430 254 Q N -0.693 119.154 119.800 0.079 0.000 2.181 254 Q HA -0.129 4.210 4.340 -0.001 0.000 0.205 254 Q C 1.630 177.768 176.000 0.229 0.000 0.980 254 Q CA 1.191 57.079 55.803 0.141 0.000 0.862 254 Q CB -0.090 28.747 28.738 0.165 0.000 0.905 254 Q HN 0.694 nan 8.270 nan 0.000 0.429 255 W N -1.576 119.779 121.300 0.092 0.000 2.975 255 W HA 0.342 5.002 4.660 -0.001 0.000 0.316 255 W C -0.459 176.129 176.519 0.115 0.000 1.131 255 W CA -0.064 57.343 57.345 0.103 0.000 1.624 255 W CB 0.468 30.000 29.460 0.120 0.000 1.038 255 W HN -0.296 nan 8.180 nan 0.000 0.571 256 V N 4.238 123.936 119.914 -0.359 0.000 2.304 256 V HA 0.246 4.365 4.120 -0.001 0.000 0.269 256 V C -0.251 175.776 176.094 -0.110 0.000 1.036 256 V CA 0.062 62.124 62.300 -0.395 0.000 0.840 256 V CB 0.618 32.087 31.823 -0.590 0.000 1.036 256 V HN 0.027 nan 8.190 nan 0.000 0.466 257 Q N 2.396 122.186 119.800 -0.017 0.000 2.359 257 Q HA 0.797 5.137 4.340 -0.001 0.000 0.275 257 Q C -0.079 175.907 176.000 -0.025 0.000 1.082 257 Q CA -0.839 54.966 55.803 0.004 0.000 0.849 257 Q CB 2.329 31.090 28.738 0.039 0.000 1.377 257 Q HN 0.786 nan 8.270 nan 0.000 0.452 258 A N 1.044 123.800 122.820 -0.107 0.000 2.425 258 A HA 0.313 4.632 4.320 -0.001 0.000 0.249 258 A C -0.058 177.527 177.584 0.001 0.000 1.084 258 A CA -0.056 51.807 52.037 -0.290 0.000 0.781 258 A CB 0.549 19.236 19.000 -0.522 0.000 1.019 258 A HN 0.500 nan 8.150 nan 0.000 0.490 259 S N 2.400 118.232 115.700 0.220 0.000 2.525 259 S HA 0.483 4.952 4.470 -0.001 0.000 0.278 259 S C -1.663 172.990 174.600 0.089 0.000 1.234 259 S CA -1.467 56.814 58.200 0.136 0.000 1.058 259 S CB 0.763 64.042 63.200 0.132 0.000 0.983 259 S HN 0.448 nan 8.310 nan 0.000 0.495 260 P HA -0.007 nan 4.420 nan 0.000 0.225 260 P C 0.417 177.648 177.300 -0.114 0.000 1.148 260 P CA 0.832 63.901 63.100 -0.052 0.000 0.779 260 P CB -0.007 31.659 31.700 -0.057 0.000 0.780 261 N N -1.241 117.388 118.700 -0.118 0.000 2.398 261 N HA 0.039 4.778 4.740 -0.001 0.000 0.188 261 N C 0.018 175.443 175.510 -0.142 0.000 1.122 261 N CA 0.708 53.636 53.050 -0.205 0.000 0.866 261 N CB 0.228 38.456 38.487 -0.432 0.000 0.970 261 N HN 0.117 nan 8.380 nan 0.000 0.462 262 T N 0.222 114.675 114.554 -0.169 0.000 2.916 262 T HA 0.338 4.688 4.350 -0.001 0.000 0.298 262 T C -0.971 173.479 174.700 -0.417 0.000 1.031 262 T CA -0.467 61.476 62.100 -0.262 0.000 0.993 262 T CB 1.360 70.015 68.868 -0.355 0.000 1.045 262 T HN -0.099 nan 8.240 nan 0.000 0.454 263 Y N 1.761 121.884 120.300 -0.295 0.000 2.316 263 Y HA 0.457 5.006 4.550 -0.001 0.000 0.331 263 Y C -0.274 175.349 175.900 -0.460 0.000 1.083 263 Y CA -0.446 57.516 58.100 -0.230 0.000 1.206 263 Y CB 0.582 38.982 38.460 -0.100 0.000 1.195 263 Y HN 0.548 nan 8.280 nan 0.000 0.497 264 Y N 3.437 123.621 120.300 -0.194 0.000 2.335 264 Y HA 0.557 5.106 4.550 -0.001 0.000 0.338 264 Y C -0.880 174.923 175.900 -0.162 0.000 0.977 264 Y CA -0.923 56.907 58.100 -0.449 0.000 1.114 264 Y CB 1.040 38.660 38.460 -1.401 0.000 1.182 264 Y HN 0.365 nan 8.280 nan 0.000 0.463 265 L N 3.071 124.367 121.223 0.122 0.000 2.362 265 L HA 0.702 5.041 4.340 -0.001 0.000 0.271 265 L C -0.386 176.674 176.870 0.315 0.000 1.002 265 L CA -0.418 54.508 54.840 0.143 0.000 0.818 265 L CB 2.250 44.334 42.059 0.043 0.000 1.298 265 L HN 0.663 nan 8.230 nan 0.000 0.420 266 S N 1.434 117.244 115.700 0.184 0.000 2.538 266 S HA 0.803 5.272 4.470 -0.001 0.000 0.288 266 S C -1.060 173.488 174.600 -0.087 0.000 1.108 266 S CA -0.603 57.739 58.200 0.238 0.000 0.971 266 S CB 0.944 64.311 63.200 0.277 0.000 1.041 266 S HN 0.220 nan 8.310 nan 0.000 0.483 267 F N 1.458 121.537 119.950 0.216 0.000 2.482 267 F HA 0.635 5.162 4.527 -0.001 0.000 0.331 267 F C 0.662 176.564 175.800 0.170 0.000 1.115 267 F CA -0.418 57.705 58.000 0.204 0.000 0.955 267 F CB 2.441 41.556 39.000 0.191 0.000 1.136 267 F HN 0.607 nan 8.300 nan 0.000 0.452 268 S N 0.781 116.684 115.700 0.338 0.000 2.578 268 S HA 0.783 5.252 4.470 -0.001 0.000 0.301 268 S C -0.369 174.364 174.600 0.221 0.000 1.091 268 S CA -0.775 57.551 58.200 0.210 0.000 1.032 268 S CB 1.779 65.053 63.200 0.123 0.000 1.064 268 S HN 0.668 nan 8.310 nan 0.000 0.508 269 T N -0.190 114.444 114.554 0.134 0.000 2.906 269 T HA 0.840 5.189 4.350 -0.001 0.000 0.295 269 T C -1.300 173.443 174.700 0.071 0.000 1.075 269 T CA -1.019 61.141 62.100 0.101 0.000 1.005 269 T CB 1.750 70.652 68.868 0.057 0.000 1.136 269 T HN 0.631 nan 8.240 nan 0.000 0.498 270 E N -0.004 120.232 120.200 0.060 0.000 2.372 270 E HA 0.714 5.063 4.350 -0.001 0.000 0.279 270 E C -0.794 175.845 176.600 0.065 0.000 0.946 270 E CA -1.081 55.352 56.400 0.056 0.000 0.769 270 E CB 1.799 31.530 29.700 0.052 0.000 1.230 270 E HN 0.505 nan 8.360 nan 0.000 0.442 271 R N 0.548 121.097 120.500 0.083 0.000 2.522 271 R HA 0.314 4.653 4.340 -0.001 0.000 0.373 271 R C -1.318 175.062 176.300 0.134 0.000 1.062 271 R CA 0.438 56.597 56.100 0.098 0.000 1.167 271 R CB 0.508 30.855 30.300 0.078 0.000 1.378 271 R HN 0.851 nan 8.270 nan 0.000 0.662 272 T N -2.513 112.144 114.554 0.172 0.000 2.887 272 T HA 0.629 4.979 4.350 -0.001 0.000 0.292 272 T C -0.674 174.196 174.700 0.283 0.000 1.087 272 T CA -0.755 61.467 62.100 0.203 0.000 1.009 272 T CB 1.542 70.552 68.868 0.236 0.000 1.203 272 T HN 0.145 nan 8.240 nan 0.000 0.518 273 Y N -1.093 119.307 120.300 0.166 0.000 2.570 273 Y HA 0.777 5.326 4.550 -0.001 0.000 0.345 273 Y C -0.082 175.714 175.900 -0.173 0.000 1.014 273 Y CA -1.671 56.446 58.100 0.028 0.000 1.063 273 Y CB 1.419 39.892 38.460 0.022 0.000 1.272 273 Y HN 0.854 nan 8.280 nan 0.000 0.477 274 R N 1.653 122.067 120.500 -0.143 0.000 2.265 274 R HA 0.488 4.827 4.340 -0.001 0.000 0.314 274 R C 0.365 176.718 176.300 0.087 0.000 1.053 274 R CA -0.214 55.698 56.100 -0.314 0.000 0.931 274 R CB 0.462 30.610 30.300 -0.253 0.000 1.024 274 R HN 1.122 nan 8.270 nan 0.000 0.457 275 G N 2.109 110.992 108.800 0.139 0.000 2.667 275 G HA2 0.317 4.276 3.960 -0.001 0.000 0.250 275 G HA3 0.317 4.276 3.960 -0.001 0.000 0.250 275 G C -0.636 174.290 174.900 0.044 0.000 1.212 275 G CA -0.389 44.757 45.100 0.078 0.000 0.874 275 G HN 0.784 nan 8.290 nan 0.000 0.561 276 A N 0.190 123.006 122.820 -0.007 0.000 2.409 276 A HA 0.509 4.828 4.320 -0.001 0.000 0.267 276 A C 1.068 178.657 177.584 0.008 0.000 1.127 276 A CA -0.343 51.691 52.037 -0.006 0.000 0.795 276 A CB -0.303 18.680 19.000 -0.028 0.000 1.061 276 A HN 1.455 nan 8.150 nan 0.000 0.502 277 L N 1.046 122.276 121.223 0.011 0.000 3.737 277 L HA -0.244 4.095 4.340 -0.001 0.000 0.418 277 L C 0.504 177.390 176.870 0.026 0.000 1.216 277 L CA 0.806 55.655 54.840 0.014 0.000 0.915 277 L CB -2.638 39.425 42.059 0.008 0.000 1.834 277 L HN 0.975 nan 8.230 nan 0.000 0.943 278 T N -5.476 109.103 114.554 0.043 0.000 2.864 278 T HA 0.599 4.948 4.350 -0.001 0.000 0.299 278 T C 0.893 175.623 174.700 0.050 0.000 1.166 278 T CA -0.227 61.907 62.100 0.056 0.000 1.007 278 T CB 1.752 70.687 68.868 0.111 0.000 1.219 278 T HN 0.012 nan 8.240 nan 0.000 0.506 279 G N 0.359 109.181 108.800 0.038 0.000 2.880 279 G HA2 0.109 4.069 3.960 -0.001 0.000 0.209 279 G HA3 0.109 4.069 3.960 -0.001 0.000 0.209 279 G C 0.349 175.295 174.900 0.076 0.000 1.157 279 G CA -0.340 44.785 45.100 0.042 0.000 0.779 279 G HN 0.642 nan 8.290 nan 0.000 0.539 280 N N 1.043 119.782 118.700 0.064 0.000 2.416 280 N HA 0.097 4.836 4.740 -0.001 0.000 0.246 280 N C -0.351 175.143 175.510 -0.027 0.000 1.260 280 N CA 0.438 53.487 53.050 -0.002 0.000 0.897 280 N CB 0.292 38.709 38.487 -0.118 0.000 1.110 280 N HN 0.241 nan 8.380 nan 0.000 0.439 281 H N 0.766 119.669 119.070 -0.279 0.000 2.492 281 H HA 0.344 4.899 4.556 -0.001 0.000 0.345 281 H C -0.732 174.232 175.328 -0.606 0.000 1.136 281 H CA -0.250 55.654 56.048 -0.240 0.000 1.202 281 H CB 0.989 30.678 29.762 -0.123 0.000 1.524 281 H HN 0.447 nan 8.280 nan 0.000 0.506 282 Y N 1.372 121.406 120.300 -0.444 0.000 2.512 282 Y HA 0.224 4.773 4.550 -0.001 0.000 0.348 282 Y C -2.167 173.471 175.900 -0.435 0.000 0.990 282 Y CA -2.651 55.122 58.100 -0.545 0.000 1.033 282 Y CB 1.750 39.585 38.460 -1.042 0.000 1.259 282 Y HN 0.468 nan 8.280 nan 0.000 0.461 283 P HA 0.046 nan 4.420 nan 0.000 0.271 283 P C -0.682 176.746 177.300 0.213 0.000 1.220 283 P CA 0.008 63.160 63.100 0.086 0.000 0.768 283 P CB 0.934 32.688 31.700 0.090 0.000 0.848 284 E N 1.847 122.191 120.200 0.240 0.000 2.404 284 E HA 0.093 4.442 4.350 -0.001 0.000 0.261 284 E C 0.400 177.111 176.600 0.186 0.000 1.074 284 E CA -0.690 55.877 56.400 0.278 0.000 0.917 284 E CB 0.479 30.306 29.700 0.211 0.000 0.965 284 E HN 0.490 nan 8.360 nan 0.000 0.433 285 L N 1.241 122.556 121.223 0.153 0.000 2.578 285 L HA 0.031 4.370 4.340 -0.001 0.000 0.279 285 L C 0.922 177.847 176.870 0.092 0.000 1.227 285 L CA 1.148 56.050 54.840 0.104 0.000 0.900 285 L CB -0.174 41.926 42.059 0.069 0.000 1.144 285 L HN 0.887 nan 8.230 nan 0.000 0.496 286 G N 3.512 112.363 108.800 0.085 0.000 2.232 286 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.226 286 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.226 286 G C 0.358 175.308 174.900 0.083 0.000 0.996 286 G CA 0.204 45.351 45.100 0.079 0.000 0.626 286 G HN 0.771 nan 8.290 nan 0.000 0.509 287 M N 2.357 122.012 119.600 0.092 0.000 2.250 287 M HA 0.289 4.769 4.480 -0.001 0.000 0.337 287 M C 1.027 177.386 176.300 0.097 0.000 1.161 287 M CA 0.308 55.664 55.300 0.094 0.000 1.088 287 M CB 0.069 32.730 32.600 0.102 0.000 1.639 287 M HN 0.576 nan 8.290 nan 0.000 0.447 288 N N 4.274 123.037 118.700 0.104 0.000 2.293 288 N HA 0.042 4.781 4.740 -0.001 0.000 0.253 288 N C 0.569 176.160 175.510 0.134 0.000 1.248 288 N CA 0.460 53.581 53.050 0.118 0.000 0.845 288 N CB 0.655 39.220 38.487 0.131 0.000 1.073 288 N HN 0.718 nan 8.380 nan 0.000 0.464 289 A N 3.021 125.919 122.820 0.131 0.000 1.908 289 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 289 A C 1.808 179.472 177.584 0.134 0.000 1.181 289 A CA 1.202 53.310 52.037 0.118 0.000 0.627 289 A CB -1.089 17.976 19.000 0.107 0.000 0.818 289 A HN 0.830 nan 8.150 nan 0.000 0.445 290 F N 1.618 121.599 119.950 0.053 0.000 2.069 290 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 290 F C 2.882 178.717 175.800 0.058 0.000 1.113 290 F CA 2.466 60.497 58.000 0.051 0.000 1.214 290 F CB -0.364 38.663 39.000 0.046 0.000 0.978 290 F HN 0.319 nan 8.300 nan 0.000 0.474 291 S N 0.570 116.426 115.700 0.261 0.000 2.382 291 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 291 S C 2.234 176.853 174.600 0.030 0.000 1.027 291 S CA 1.025 59.312 58.200 0.146 0.000 0.991 291 S CB -1.078 62.264 63.200 0.236 0.000 0.823 291 S HN 0.493 nan 8.310 nan 0.000 0.469 292 A N 0.906 123.757 122.820 0.052 0.000 1.940 292 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 292 A C 2.383 179.967 177.584 0.000 0.000 1.176 292 A CA 1.821 53.884 52.037 0.043 0.000 0.631 292 A CB -0.906 18.136 19.000 0.069 0.000 0.814 292 A HN 0.529 nan 8.150 nan 0.000 0.446 293 V N -1.314 118.565 119.914 -0.059 0.000 2.599 293 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 293 V C 2.326 178.343 176.094 -0.129 0.000 1.046 293 V CA 1.626 63.880 62.300 -0.077 0.000 1.065 293 V CB 0.182 31.950 31.823 -0.092 0.000 0.703 293 V HN 0.341 nan 8.190 nan 0.000 0.464 294 V N -1.614 118.138 119.914 -0.269 0.000 2.672 294 V HA -0.060 4.059 4.120 -0.001 0.000 0.242 294 V C 2.069 178.079 176.094 -0.140 0.000 1.059 294 V CA 1.651 63.763 62.300 -0.313 0.000 1.081 294 V CB 0.433 31.786 31.823 -0.784 0.000 0.752 294 V HN 0.601 nan 8.190 nan 0.000 0.472 295 C N -0.142 119.112 119.300 -0.077 0.000 2.464 295 C HA 0.423 4.883 4.460 -0.001 0.000 0.348 295 C C 2.977 178.024 174.990 0.096 0.000 1.367 295 C CA 0.150 59.202 59.018 0.057 0.000 2.012 295 C CB -0.540 27.273 27.740 0.122 0.000 2.434 295 C HN 0.506 nan 8.230 nan 0.000 0.536 296 A N 2.507 125.362 122.820 0.058 0.000 1.908 296 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 296 A C 0.001 177.592 177.584 0.011 0.000 1.181 296 A CA 2.158 54.223 52.037 0.046 0.000 0.627 296 A CB -1.852 17.171 19.000 0.038 0.000 0.818 296 A HN 0.480 nan 8.150 nan 0.000 0.445 297 P HA -0.121 nan 4.420 nan 0.000 0.216 297 P C 1.480 178.773 177.300 -0.010 0.000 1.153 297 P CA 0.915 63.980 63.100 -0.059 0.000 0.848 297 P CB -0.152 31.544 31.700 -0.007 0.000 0.787 298 F N 0.281 120.207 119.950 -0.041 0.000 2.075 298 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 298 F C 2.026 177.836 175.800 0.016 0.000 1.113 298 F CA 1.441 59.439 58.000 -0.004 0.000 1.218 298 F CB -0.888 38.109 39.000 -0.005 0.000 0.984 298 F HN -0.287 nan 8.300 nan 0.000 0.472 299 L N -0.042 121.300 121.223 0.198 0.000 2.079 299 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 299 L C 2.544 179.404 176.870 -0.018 0.000 1.081 299 L CA 1.428 56.335 54.840 0.112 0.000 0.752 299 L CB -1.344 40.790 42.059 0.125 0.000 0.896 299 L HN 0.359 nan 8.230 nan 0.000 0.433 300 G N -1.728 107.030 108.800 -0.070 0.000 2.920 300 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.208 300 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.208 300 G C 1.373 176.174 174.900 -0.166 0.000 1.159 300 G CA 0.794 45.828 45.100 -0.110 0.000 0.784 300 G HN 0.511 nan 8.290 nan 0.000 0.535 301 S N -1.757 113.820 115.700 -0.205 0.000 2.631 301 S HA 0.210 4.680 4.470 -0.001 0.000 0.246 301 S C 0.485 174.928 174.600 -0.262 0.000 1.068 301 S CA -0.593 57.476 58.200 -0.217 0.000 0.995 301 S CB -0.187 62.886 63.200 -0.213 0.000 0.944 301 S HN 0.187 nan 8.310 nan 0.000 0.529 302 Y N 3.693 123.661 120.300 -0.554 0.000 2.632 302 Y HA 0.473 5.022 4.550 -0.001 0.000 0.329 302 Y C 0.311 176.015 175.900 -0.328 0.000 1.174 302 Y CA -0.028 57.700 58.100 -0.619 0.000 1.469 302 Y CB 0.312 38.089 38.460 -1.138 0.000 1.242 302 Y HN 0.166 nan 8.280 nan 0.000 0.540 303 R N 4.006 123.953 120.500 -0.921 0.000 2.807 303 R HA 0.369 4.709 4.340 -0.001 0.000 0.276 303 R C -1.269 174.548 176.300 -0.805 0.000 0.979 303 R CA -1.090 54.619 56.100 -0.652 0.000 0.928 303 R CB 1.416 31.492 30.300 -0.373 0.000 1.191 303 R HN 0.670 nan 8.270 nan 0.000 0.471 304 N N 2.327 120.719 118.700 -0.513 0.000 2.751 304 N HA 0.178 4.917 4.740 -0.001 0.000 0.238 304 N C -2.506 172.854 175.510 -0.249 0.000 1.351 304 N CA -1.626 51.203 53.050 -0.369 0.000 0.751 304 N CB 1.465 39.777 38.487 -0.291 0.000 1.342 304 N HN 0.205 nan 8.380 nan 0.000 0.540 305 P HA -0.073 nan 4.420 nan 0.000 0.216 305 P C 1.229 178.466 177.300 -0.105 0.000 1.150 305 P CA 1.385 64.405 63.100 -0.133 0.000 0.837 305 P CB 0.379 32.015 31.700 -0.106 0.000 0.786 306 T N -0.279 114.214 114.554 -0.103 0.000 2.759 306 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 306 T C 1.339 175.991 174.700 -0.080 0.000 1.042 306 T CA 1.091 63.145 62.100 -0.076 0.000 1.140 306 T CB -0.691 68.137 68.868 -0.066 0.000 0.864 306 T HN 0.115 nan 8.240 nan 0.000 0.455 307 L N 0.127 121.280 121.223 -0.116 0.000 2.653 307 L HA 0.359 4.698 4.340 -0.001 0.000 0.231 307 L C 1.712 178.491 176.870 -0.152 0.000 1.153 307 L CA 0.118 54.883 54.840 -0.125 0.000 0.933 307 L CB -0.246 41.720 42.059 -0.154 0.000 1.175 307 L HN 0.412 nan 8.230 nan 0.000 0.473 308 G N 1.004 109.724 108.800 -0.133 0.000 2.143 308 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.249 308 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.249 308 G C 0.228 175.005 174.900 -0.206 0.000 0.981 308 G CA -0.265 44.783 45.100 -0.086 0.000 0.665 308 G HN 0.344 nan 8.290 nan 0.000 0.528 309 I N 2.621 122.942 120.570 -0.416 0.000 2.241 309 I HA 0.285 4.454 4.170 -0.001 0.000 0.294 309 I C 0.515 176.462 176.117 -0.282 0.000 1.145 309 I CA -0.397 60.482 61.300 -0.702 0.000 1.261 309 I CB -0.012 37.569 38.000 -0.698 0.000 1.475 309 I HN 0.343 nan 8.210 nan 0.000 0.533 310 D N 2.181 122.568 120.400 -0.021 0.000 2.624 310 D HA 0.206 4.846 4.640 -0.001 0.000 0.257 310 D C 1.052 177.400 176.300 0.080 0.000 1.167 310 D CA -0.755 53.262 54.000 0.028 0.000 1.086 310 D CB 0.366 41.210 40.800 0.074 0.000 1.210 310 D HN 0.008 nan 8.370 nan 0.000 0.631 311 S N -1.528 114.144 115.700 -0.046 0.000 2.407 311 S HA -0.215 4.254 4.470 -0.001 0.000 0.235 311 S C 1.453 175.985 174.600 -0.114 0.000 1.036 311 S CA 1.380 59.502 58.200 -0.130 0.000 1.013 311 S CB -0.792 62.228 63.200 -0.300 0.000 0.820 311 S HN 0.468 nan 8.310 nan 0.000 0.476 312 H N -2.521 116.619 119.070 0.117 0.000 2.555 312 H HA 0.050 4.605 4.556 -0.001 0.000 0.269 312 H C 1.064 176.367 175.328 -0.041 0.000 0.988 312 H CA 0.624 56.687 56.048 0.026 0.000 1.178 312 H CB 0.045 29.807 29.762 0.000 0.000 1.373 312 H HN 0.440 nan 8.280 nan 0.000 0.588 313 W N 0.138 121.442 121.300 0.008 0.000 3.139 313 W HA 0.165 4.824 4.660 -0.001 0.000 0.260 313 W C 1.109 177.578 176.519 -0.082 0.000 1.312 313 W CA 0.214 57.545 57.345 -0.023 0.000 1.606 313 W CB 0.232 29.686 29.460 -0.010 0.000 1.118 313 W HN 0.158 nan 8.180 nan 0.000 0.675 314 L N -0.395 120.854 121.223 0.044 0.000 2.270 314 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 314 L C 1.299 177.985 176.870 -0.306 0.000 1.104 314 L CA 0.559 55.362 54.840 -0.062 0.000 0.804 314 L CB -0.635 41.421 42.059 -0.004 0.000 0.937 314 L HN -0.151 nan 8.230 nan 0.000 0.450 315 E N 1.919 121.770 120.200 -0.580 0.000 2.414 315 E HA 0.037 4.387 4.350 -0.001 0.000 0.263 315 E C -0.549 175.905 176.600 -0.242 0.000 1.000 315 E CA 0.076 56.056 56.400 -0.700 0.000 0.914 315 E CB 0.467 29.856 29.700 -0.519 0.000 0.948 315 E HN 0.443 nan 8.360 nan 0.000 0.444 316 N N 1.117 119.746 118.700 -0.118 0.000 2.934 316 N HA 0.154 4.893 4.740 -0.001 0.000 0.253 316 N C -1.198 174.328 175.510 0.027 0.000 1.466 316 N CA -0.632 52.402 53.050 -0.026 0.000 0.858 316 N CB 0.905 39.395 38.487 0.004 0.000 1.459 316 N HN 0.317 nan 8.380 nan 0.000 0.532 317 D N -1.919 118.512 120.400 0.053 0.000 2.424 317 D HA 0.258 4.897 4.640 -0.001 0.000 0.220 317 D C 1.034 177.395 176.300 0.102 0.000 1.150 317 D CA 0.206 54.259 54.000 0.088 0.000 0.831 317 D CB -0.285 40.596 40.800 0.136 0.000 0.981 317 D HN 1.054 nan 8.370 nan 0.000 0.500 318 G N 0.142 108.989 108.800 0.078 0.000 2.234 318 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.235 318 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.235 318 G C 0.682 175.629 174.900 0.079 0.000 0.997 318 G CA 0.346 45.501 45.100 0.091 0.000 0.623 318 G HN 0.324 nan 8.290 nan 0.000 0.514 319 I N -0.503 120.066 120.570 -0.001 0.000 4.399 319 I HA 0.315 4.485 4.170 -0.001 0.000 0.301 319 I C 0.672 176.758 176.117 -0.053 0.000 1.198 319 I CA 0.574 61.836 61.300 -0.062 0.000 1.315 319 I CB 0.588 38.361 38.000 -0.378 0.000 1.452 319 I HN 0.028 nan 8.210 nan 0.000 0.457 320 V N 2.425 122.287 119.914 -0.086 0.000 2.628 320 V HA 0.357 4.476 4.120 -0.001 0.000 0.306 320 V C -0.563 175.542 176.094 0.019 0.000 1.045 320 V CA -0.907 61.389 62.300 -0.007 0.000 0.905 320 V CB 1.837 33.656 31.823 -0.008 0.000 0.997 320 V HN 0.265 nan 8.190 nan 0.000 0.436 321 N N 1.988 120.709 118.700 0.034 0.000 2.483 321 N HA 0.159 4.899 4.740 -0.001 0.000 0.264 321 N C 1.106 176.543 175.510 -0.122 0.000 1.197 321 N CA 0.041 53.080 53.050 -0.018 0.000 0.927 321 N CB 0.742 39.265 38.487 0.060 0.000 1.065 321 N HN 0.689 nan 8.380 nan 0.000 0.461 322 T N 1.151 115.629 114.554 -0.127 0.000 2.788 322 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 322 T C 1.701 176.290 174.700 -0.185 0.000 1.044 322 T CA 0.638 62.670 62.100 -0.112 0.000 1.139 322 T CB -0.255 68.563 68.868 -0.084 0.000 0.867 322 T HN 0.541 nan 8.240 nan 0.000 0.454 323 I N 0.785 121.165 120.570 -0.316 0.000 2.423 323 I HA -0.175 3.994 4.170 -0.001 0.000 0.254 323 I C 2.338 178.183 176.117 -0.452 0.000 1.151 323 I CA 0.922 61.969 61.300 -0.422 0.000 1.421 323 I CB -0.095 37.513 38.000 -0.654 0.000 1.079 323 I HN 0.163 nan 8.210 nan 0.000 0.431 324 S N -0.073 115.351 115.700 -0.460 0.000 2.522 324 S HA 0.006 4.475 4.470 -0.001 0.000 0.227 324 S C 1.724 176.242 174.600 -0.137 0.000 0.986 324 S CA 0.623 58.630 58.200 -0.322 0.000 0.929 324 S CB -0.082 62.990 63.200 -0.214 0.000 0.769 324 S HN 0.435 nan 8.310 nan 0.000 0.529 325 M N 1.575 121.112 119.600 -0.104 0.000 2.510 325 M HA 0.102 4.582 4.480 -0.001 0.000 0.256 325 M C 1.513 177.840 176.300 0.043 0.000 1.132 325 M CA 0.255 55.562 55.300 0.012 0.000 1.105 325 M CB -0.139 32.479 32.600 0.030 0.000 1.375 325 M HN 0.289 nan 8.290 nan 0.000 0.477 326 N N 0.990 119.648 118.700 -0.071 0.000 2.494 326 N HA 0.084 4.823 4.740 -0.001 0.000 0.182 326 N C 0.540 175.868 175.510 -0.303 0.000 1.076 326 N CA 1.124 54.117 53.050 -0.096 0.000 0.908 326 N CB 0.126 38.559 38.487 -0.090 0.000 0.967 326 N HN 0.295 nan 8.380 nan 0.000 0.449 327 G N -0.675 107.813 108.800 -0.520 0.000 2.339 327 G HA2 0.171 4.130 3.960 -0.001 0.000 0.302 327 G HA3 0.171 4.130 3.960 -0.001 0.000 0.302 327 G C -3.527 170.832 174.900 -0.901 0.000 1.425 327 G CA -0.936 43.363 45.100 -1.336 0.000 0.899 327 G HN 0.039 nan 8.290 nan 0.000 0.619 328 P HA 0.304 nan 4.420 nan 0.000 0.276 328 P C -0.335 176.794 177.300 -0.285 0.000 1.230 328 P CA 0.085 62.936 63.100 -0.414 0.000 0.776 328 P CB 2.154 33.667 31.700 -0.311 0.000 0.888 329 K N 1.843 122.153 120.400 -0.150 0.000 2.585 329 K HA 0.158 4.477 4.320 -0.001 0.000 0.198 329 K C 0.722 177.308 176.600 -0.025 0.000 1.403 329 K CA -0.135 56.098 56.287 -0.090 0.000 1.021 329 K CB 0.401 32.850 32.500 -0.086 0.000 1.558 329 K HN 0.329 nan 8.250 nan 0.000 0.524 330 R N 1.235 121.741 120.500 0.010 0.000 2.296 330 R HA 0.124 4.464 4.340 -0.001 0.000 0.323 330 R C 0.402 176.718 176.300 0.026 0.000 1.067 330 R CA 0.801 56.925 56.100 0.041 0.000 0.946 330 R CB 0.533 30.884 30.300 0.086 0.000 0.991 330 R HN 0.583 nan 8.270 nan 0.000 0.448 331 G N 1.700 110.517 108.800 0.028 0.000 2.148 331 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 331 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 331 G C 0.050 174.966 174.900 0.027 0.000 0.981 331 G CA 0.655 45.775 45.100 0.033 0.000 0.670 331 G HN 0.608 nan 8.290 nan 0.000 0.528 332 S N -0.935 114.770 115.700 0.009 0.000 2.566 332 S HA 0.695 5.165 4.470 -0.001 0.000 0.298 332 S C 0.617 175.219 174.600 0.004 0.000 1.083 332 S CA -0.393 57.808 58.200 0.001 0.000 0.978 332 S CB 1.159 64.339 63.200 -0.033 0.000 1.073 332 S HN 0.145 nan 8.310 nan 0.000 0.491 333 N N 1.984 120.692 118.700 0.013 0.000 2.204 333 N HA 0.180 4.920 4.740 -0.001 0.000 0.219 333 N C -1.072 174.449 175.510 0.019 0.000 1.151 333 N CA -0.107 52.952 53.050 0.015 0.000 0.867 333 N CB 0.149 38.649 38.487 0.022 0.000 1.043 333 N HN 0.570 nan 8.380 nan 0.000 0.516 334 D N 1.193 121.607 120.400 0.023 0.000 2.423 334 D HA -0.005 4.635 4.640 -0.001 0.000 0.238 334 D C 0.722 177.067 176.300 0.075 0.000 1.142 334 D CA 0.434 54.475 54.000 0.067 0.000 0.884 334 D CB 1.310 42.213 40.800 0.172 0.000 1.199 334 D HN -0.008 nan 8.370 nan 0.000 0.438 335 R N 1.615 122.172 120.500 0.094 0.000 2.404 335 R HA 0.516 4.855 4.340 -0.001 0.000 0.291 335 R C -0.636 175.761 176.300 0.162 0.000 1.025 335 R CA -0.497 55.655 56.100 0.087 0.000 0.991 335 R CB 0.526 30.858 30.300 0.055 0.000 1.053 335 R HN 0.432 nan 8.270 nan 0.000 0.479 336 I N 5.462 126.094 120.570 0.104 0.000 2.418 336 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 336 I C -0.576 175.589 176.117 0.080 0.000 1.008 336 I CA -1.026 60.346 61.300 0.121 0.000 1.104 336 I CB 1.934 39.944 38.000 0.017 0.000 1.264 336 I HN 0.403 nan 8.210 nan 0.000 0.438 337 V N 4.112 124.086 119.914 0.100 0.000 2.735 337 V HA 0.686 4.806 4.120 -0.001 0.000 0.310 337 V C -2.816 173.327 176.094 0.082 0.000 1.061 337 V CA -2.624 59.719 62.300 0.072 0.000 0.913 337 V CB 1.716 33.578 31.823 0.066 0.000 1.005 337 V HN 0.415 nan 8.190 nan 0.000 0.428 338 P HA 0.127 nan 4.420 nan 0.000 0.268 338 P C -0.989 176.374 177.300 0.104 0.000 1.204 338 P CA 0.258 63.397 63.100 0.066 0.000 0.768 338 P CB -0.018 31.700 31.700 0.030 0.000 0.842 339 Y N 3.782 124.078 120.300 -0.007 0.000 2.511 339 Y HA 0.081 4.631 4.550 -0.001 0.000 0.332 339 Y C 0.895 176.794 175.900 -0.002 0.000 1.177 339 Y CA 0.036 58.131 58.100 -0.007 0.000 1.422 339 Y CB 0.270 38.713 38.460 -0.028 0.000 1.271 339 Y HN 0.432 nan 8.280 nan 0.000 0.550 340 D N 2.031 122.131 120.400 -0.502 0.000 2.540 340 D HA 0.243 4.882 4.640 -0.001 0.000 0.229 340 D C 1.250 177.180 176.300 -0.617 0.000 1.250 340 D CA 0.370 54.107 54.000 -0.439 0.000 0.817 340 D CB 0.180 40.870 40.800 -0.184 0.000 1.060 340 D HN 0.852 nan 8.370 nan 0.000 0.508 341 G N -0.150 107.912 108.800 -1.230 0.000 2.231 341 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.206 341 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.206 341 G C 0.229 175.032 174.900 -0.163 0.000 0.996 341 G CA 0.090 44.783 45.100 -0.680 0.000 0.645 341 G HN 0.815 nan 8.290 nan 0.000 0.498 342 T N 0.767 115.273 114.554 -0.081 0.000 2.840 342 T HA 0.678 5.027 4.350 -0.001 0.000 0.287 342 T C 0.046 174.859 174.700 0.189 0.000 0.991 342 T CA -0.640 61.512 62.100 0.086 0.000 0.964 342 T CB 1.084 69.974 68.868 0.037 0.000 0.954 342 T HN 0.515 nan 8.240 nan 0.000 0.438 343 L N 4.671 126.021 121.223 0.213 0.000 2.380 343 L HA 0.522 4.862 4.340 -0.001 0.000 0.273 343 L C 0.616 177.653 176.870 0.278 0.000 1.138 343 L CA -0.607 54.357 54.840 0.205 0.000 0.832 343 L CB 0.638 42.709 42.059 0.020 0.000 1.124 343 L HN 0.492 nan 8.230 nan 0.000 0.454 344 K N 3.102 123.676 120.400 0.289 0.000 2.259 344 K HA 0.445 4.764 4.320 -0.001 0.000 0.249 344 K C -0.782 175.913 176.600 0.159 0.000 0.942 344 K CA -0.983 55.448 56.287 0.240 0.000 0.816 344 K CB 2.233 34.807 32.500 0.123 0.000 1.155 344 K HN 0.370 nan 8.250 nan 0.000 0.428 345 K N -0.346 119.975 120.400 -0.131 0.000 2.202 345 K HA 0.237 4.556 4.320 -0.001 0.000 0.264 345 K C 0.765 177.264 176.600 -0.168 0.000 1.010 345 K CA 1.065 57.069 56.287 -0.472 0.000 0.940 345 K CB 0.556 32.674 32.500 -0.637 0.000 0.983 345 K HN 0.808 nan 8.250 nan 0.000 0.475 346 G N 0.401 109.140 108.800 -0.102 0.000 2.162 346 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 346 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 346 G C -0.222 174.654 174.900 -0.039 0.000 0.976 346 G CA 0.439 45.530 45.100 -0.014 0.000 0.655 346 G HN 0.692 nan 8.290 nan 0.000 0.533 347 V N -5.123 114.767 119.914 -0.040 0.000 3.181 347 V HA 0.874 4.993 4.120 -0.001 0.000 0.308 347 V C -0.534 175.495 176.094 -0.109 0.000 1.214 347 V CA -2.353 59.910 62.300 -0.060 0.000 1.053 347 V CB 1.233 33.077 31.823 0.036 0.000 1.069 347 V HN 0.420 nan 8.190 nan 0.000 0.441 348 W N 1.692 122.993 121.300 0.002 0.000 2.358 348 W HA 0.501 5.160 4.660 -0.001 0.000 0.307 348 W C 0.502 177.042 176.519 0.035 0.000 1.203 348 W CA -0.200 57.155 57.345 0.017 0.000 1.279 348 W CB 0.565 29.972 29.460 -0.088 0.000 1.264 348 W HN 0.537 nan 8.180 nan 0.000 0.474 349 N N 3.727 122.558 118.700 0.219 0.000 2.482 349 N HA -0.052 4.687 4.740 -0.001 0.000 0.242 349 N C -0.632 174.934 175.510 0.093 0.000 1.100 349 N CA -0.085 53.056 53.050 0.152 0.000 0.946 349 N CB 0.705 39.262 38.487 0.116 0.000 1.227 349 N HN 0.410 nan 8.380 nan 0.000 0.508 350 D N 3.480 123.940 120.400 0.099 0.000 2.348 350 D HA 0.004 4.644 4.640 -0.001 0.000 0.259 350 D C 0.867 177.148 176.300 -0.032 0.000 1.296 350 D CA -0.168 53.851 54.000 0.032 0.000 0.931 350 D CB 0.657 41.483 40.800 0.044 0.000 1.067 350 D HN 0.281 nan 8.370 nan 0.000 0.503 351 M N 2.492 121.948 119.600 -0.241 0.000 2.628 351 M HA 0.233 4.712 4.480 -0.001 0.000 0.232 351 M C 1.152 177.424 176.300 -0.047 0.000 1.128 351 M CA 0.081 55.181 55.300 -0.333 0.000 1.040 351 M CB -1.069 30.895 32.600 -1.060 0.000 1.608 351 M HN 0.556 nan 8.290 nan 0.000 0.507 352 G N 0.427 109.241 108.800 0.023 0.000 2.631 352 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.504 352 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.504 352 G C -0.785 174.233 174.900 0.198 0.000 1.306 352 G CA -0.940 44.216 45.100 0.093 0.000 0.897 352 G HN 0.212 nan 8.290 nan 0.000 0.520 353 T N 0.858 115.469 114.554 0.096 0.000 2.797 353 T HA 0.632 4.981 4.350 -0.001 0.000 0.279 353 T C -0.969 173.736 174.700 0.007 0.000 0.991 353 T CA -0.061 62.117 62.100 0.129 0.000 0.979 353 T CB 1.223 70.121 68.868 0.051 0.000 0.943 353 T HN 0.495 nan 8.240 nan 0.000 0.444 354 Y N 1.926 122.274 120.300 0.079 0.000 2.409 354 Y HA 0.336 4.885 4.550 -0.001 0.000 0.339 354 Y C 1.001 176.874 175.900 -0.045 0.000 1.033 354 Y CA -1.135 56.979 58.100 0.023 0.000 1.094 354 Y CB 1.226 39.670 38.460 -0.026 0.000 1.210 354 Y HN 0.586 nan 8.280 nan 0.000 0.456 355 N N 3.225 121.954 118.700 0.049 0.000 2.895 355 N HA 0.334 5.074 4.740 -0.001 0.000 0.277 355 N C -1.737 173.745 175.510 -0.046 0.000 1.185 355 N CA 0.193 53.255 53.050 0.019 0.000 1.106 355 N CB -0.023 38.483 38.487 0.032 0.000 1.422 355 N HN 0.362 nan 8.380 nan 0.000 0.521 356 V N 1.534 121.390 119.914 -0.096 0.000 3.000 356 V HA 0.104 4.224 4.120 -0.001 0.000 0.300 356 V C -0.575 175.447 176.094 -0.120 0.000 1.251 356 V CA -1.084 61.081 62.300 -0.226 0.000 0.972 356 V CB 2.149 33.594 31.823 -0.630 0.000 1.065 356 V HN 0.551 nan 8.190 nan 0.000 0.431 357 D N 1.141 121.500 120.400 -0.068 0.000 2.423 357 D HA 0.196 4.835 4.640 -0.001 0.000 0.255 357 D C 1.083 177.402 176.300 0.032 0.000 1.174 357 D CA -0.033 53.979 54.000 0.020 0.000 1.008 357 D CB 0.555 41.397 40.800 0.070 0.000 1.101 357 D HN 0.584 nan 8.370 nan 0.000 0.516 358 H N -0.620 118.457 119.070 0.012 0.000 2.353 358 H HA -0.062 4.493 4.556 -0.001 0.000 0.298 358 H C 1.526 176.875 175.328 0.035 0.000 1.103 358 H CA 2.088 58.166 56.048 0.050 0.000 1.293 358 H CB -0.003 29.792 29.762 0.055 0.000 1.372 358 H HN 0.355 nan 8.280 nan 0.000 0.501 359 L N -0.683 120.575 121.223 0.058 0.000 2.416 359 L HA 0.051 4.390 4.340 -0.001 0.000 0.216 359 L C 2.053 178.844 176.870 -0.132 0.000 1.098 359 L CA 0.410 55.205 54.840 -0.076 0.000 0.840 359 L CB -0.066 41.995 42.059 0.004 0.000 0.981 359 L HN 0.283 nan 8.230 nan 0.000 0.462 360 E N 0.454 120.609 120.200 -0.076 0.000 2.150 360 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 360 E C 1.995 178.541 176.600 -0.090 0.000 0.985 360 E CA 0.915 57.282 56.400 -0.055 0.000 0.814 360 E CB 0.040 29.709 29.700 -0.051 0.000 0.752 360 E HN 0.305 nan 8.360 nan 0.000 0.466 361 I N 1.286 121.714 120.570 -0.235 0.000 2.614 361 I HA -0.145 4.025 4.170 -0.001 0.000 0.258 361 I C 1.830 177.864 176.117 -0.138 0.000 1.189 361 I CA 0.902 62.037 61.300 -0.275 0.000 1.462 361 I CB 0.106 37.875 38.000 -0.386 0.000 1.092 361 I HN 0.107 nan 8.210 nan 0.000 0.442 362 I N -3.502 116.842 120.570 -0.377 0.000 3.956 362 I HA 0.504 4.673 4.170 -0.001 0.000 0.333 362 I C 1.487 177.393 176.117 -0.353 0.000 1.302 362 I CA 0.495 61.484 61.300 -0.518 0.000 1.122 362 I CB -0.306 36.975 38.000 -1.198 0.000 1.013 362 I HN 0.195 nan 8.210 nan 0.000 0.405 363 G N 1.475 110.182 108.800 -0.155 0.000 2.195 363 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 363 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 363 G C 0.692 175.535 174.900 -0.094 0.000 0.984 363 G CA 0.400 45.448 45.100 -0.086 0.000 0.633 363 G HN 0.256 nan 8.290 nan 0.000 0.525 364 V N 0.419 120.241 119.914 -0.153 0.000 2.548 364 V HA 0.147 4.267 4.120 -0.001 0.000 0.249 364 V C 1.168 177.300 176.094 0.063 0.000 1.055 364 V CA 2.062 64.348 62.300 -0.024 0.000 1.065 364 V CB 0.082 31.840 31.823 -0.109 0.000 0.681 364 V HN 0.581 nan 8.190 nan 0.000 0.462 365 D N -0.226 120.189 120.400 0.025 0.000 2.192 365 D HA 0.353 4.993 4.640 -0.001 0.000 0.246 365 D C -2.657 173.684 176.300 0.069 0.000 1.042 365 D CA -2.217 51.819 54.000 0.059 0.000 0.847 365 D CB 2.092 42.925 40.800 0.054 0.000 1.186 365 D HN 0.072 nan 8.370 nan 0.000 0.461 366 P HA 0.215 nan 4.420 nan 0.000 0.274 366 P C -0.921 176.438 177.300 0.099 0.000 1.237 366 P CA -0.391 62.763 63.100 0.090 0.000 0.793 366 P CB 0.502 32.251 31.700 0.083 0.000 0.977 367 N N 1.636 120.409 118.700 0.122 0.000 3.151 367 N HA 0.161 4.900 4.740 -0.001 0.000 0.219 367 N C -2.459 173.141 175.510 0.150 0.000 1.434 367 N CA -1.355 51.779 53.050 0.140 0.000 0.767 367 N CB 0.371 38.958 38.487 0.166 0.000 1.564 367 N HN -0.022 nan 8.380 nan 0.000 0.612 368 P HA -0.060 nan 4.420 nan 0.000 0.222 368 P C 1.089 178.438 177.300 0.081 0.000 1.147 368 P CA 1.064 64.210 63.100 0.075 0.000 0.790 368 P CB 0.271 32.005 31.700 0.056 0.000 0.780 369 S N -2.184 113.582 115.700 0.110 0.000 2.603 369 S HA 0.027 4.496 4.470 -0.001 0.000 0.220 369 S C 0.405 175.119 174.600 0.191 0.000 0.967 369 S CA -0.369 57.900 58.200 0.116 0.000 0.920 369 S CB -0.971 62.291 63.200 0.104 0.000 0.773 369 S HN -0.022 nan 8.310 nan 0.000 0.529 370 F N 3.607 123.579 119.950 0.036 0.000 2.371 370 F HA 0.455 4.981 4.527 -0.001 0.000 0.363 370 F C -0.240 175.582 175.800 0.037 0.000 1.122 370 F CA -2.110 55.911 58.000 0.035 0.000 1.129 370 F CB 0.838 39.842 39.000 0.007 0.000 1.173 370 F HN -0.027 nan 8.300 nan 0.000 0.489 371 D N 7.102 127.296 120.400 -0.342 0.000 2.517 371 D HA 0.016 4.655 4.640 -0.001 0.000 0.220 371 D C 1.394 177.288 176.300 -0.676 0.000 1.158 371 D CA 0.174 53.942 54.000 -0.386 0.000 0.992 371 D CB -0.044 40.663 40.800 -0.155 0.000 1.058 371 D HN 0.796 nan 8.370 nan 0.000 0.516 372 I N 3.054 123.126 120.570 -0.830 0.000 2.315 372 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 372 I C 1.818 177.933 176.117 -0.003 0.000 1.117 372 I CA 0.855 61.769 61.300 -0.643 0.000 1.404 372 I CB 0.281 38.119 38.000 -0.270 0.000 1.071 372 I HN 0.189 nan 8.210 nan 0.000 0.419 373 R N 1.087 121.518 120.500 -0.114 0.000 2.096 373 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 373 R C 2.358 178.622 176.300 -0.060 0.000 1.127 373 R CA 1.438 57.447 56.100 -0.151 0.000 0.968 373 R CB -0.715 29.178 30.300 -0.679 0.000 0.861 373 R HN 0.416 nan 8.270 nan 0.000 0.440 374 A N 0.972 123.723 122.820 -0.115 0.000 1.929 374 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 374 A C 1.976 179.529 177.584 -0.053 0.000 1.176 374 A CA 0.799 52.790 52.037 -0.077 0.000 0.628 374 A CB -0.570 18.389 19.000 -0.069 0.000 0.816 374 A HN 0.353 nan 8.150 nan 0.000 0.444 375 F N -0.438 119.387 119.950 -0.209 0.000 2.069 375 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 375 F C 2.125 177.698 175.800 -0.379 0.000 1.113 375 F CA 2.083 59.903 58.000 -0.300 0.000 1.214 375 F CB -0.404 38.368 39.000 -0.380 0.000 0.978 375 F HN 0.306 nan 8.300 nan 0.000 0.474 376 Y N 0.168 120.508 120.300 0.067 0.000 2.263 376 Y HA -0.140 4.409 4.550 -0.001 0.000 0.292 376 Y C 2.314 178.098 175.900 -0.192 0.000 1.130 376 Y CA 1.426 59.496 58.100 -0.050 0.000 1.179 376 Y CB -0.659 37.861 38.460 0.101 0.000 0.998 376 Y HN 0.055 nan 8.280 nan 0.000 0.532 377 L N -0.468 120.746 121.223 -0.015 0.000 2.046 377 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 377 L C 2.627 179.357 176.870 -0.233 0.000 1.077 377 L CA 1.493 56.261 54.840 -0.121 0.000 0.747 377 L CB -0.468 41.565 42.059 -0.044 0.000 0.896 377 L HN 0.120 nan 8.230 nan 0.000 0.432 378 R N 0.273 120.643 120.500 -0.217 0.000 2.081 378 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 378 R C 2.322 178.435 176.300 -0.312 0.000 1.131 378 R CA 1.382 57.345 56.100 -0.228 0.000 0.960 378 R CB -0.226 29.949 30.300 -0.208 0.000 0.856 378 R HN 0.198 nan 8.270 nan 0.000 0.436 379 L N 0.574 121.534 121.223 -0.438 0.000 2.046 379 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 379 L C 2.184 178.834 176.870 -0.367 0.000 1.077 379 L CA 2.171 56.759 54.840 -0.421 0.000 0.747 379 L CB -0.770 40.940 42.059 -0.582 0.000 0.896 379 L HN 0.209 nan 8.230 nan 0.000 0.432 380 A N -0.796 121.763 122.820 -0.435 0.000 1.933 380 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 380 A C 2.344 179.543 177.584 -0.642 0.000 1.175 380 A CA 1.792 53.455 52.037 -0.624 0.000 0.628 380 A CB -0.719 17.676 19.000 -1.008 0.000 0.814 380 A HN 0.660 nan 8.150 nan 0.000 0.444 381 E N -0.348 119.551 120.200 -0.500 0.000 2.072 381 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 381 E C 2.158 178.668 176.600 -0.150 0.000 0.985 381 E CA 1.210 57.493 56.400 -0.193 0.000 0.801 381 E CB -0.156 29.503 29.700 -0.067 0.000 0.750 381 E HN 0.771 nan 8.360 nan 0.000 0.452 382 Q N 0.271 119.953 119.800 -0.197 0.000 2.084 382 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 382 Q C 2.456 178.310 176.000 -0.244 0.000 0.978 382 Q CA 1.425 57.116 55.803 -0.186 0.000 0.844 382 Q CB -0.108 28.506 28.738 -0.207 0.000 0.898 382 Q HN 0.369 nan 8.270 nan 0.000 0.426 383 L N 0.187 121.208 121.223 -0.337 0.000 2.046 383 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 383 L 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