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 2fse_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRFLWQLKFE cHFFNGTERV RLLERCIYNQ EESVRFDSDV GEYRAVTELG DATA SEQUENCE RPDAEYWNSQ KDLLEQRRAA VDTYcRHNYG VGESFTVQRR VEPTVTVYPT DATA SEQUENCE KTQPLQHHNL LVcSVSDFYP GNIEVRWFRN GKEEETGIVS TGLVRNGDWT DATA SEQUENCE FQTLVMLETV PQSGEVYTcQ VEHPSLTDPV TVEWKA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.114 177.300 -0.310 0.000 1.155 5 P CA 0.000 62.994 63.100 -0.176 0.000 0.800 5 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 6 R N 1.299 121.579 120.500 -0.367 0.000 2.500 6 R HA 0.716 5.057 4.340 0.002 0.000 0.275 6 R C -0.538 175.343 176.300 -0.699 0.000 1.051 6 R CA -0.269 55.627 56.100 -0.340 0.000 1.088 6 R CB 0.668 30.868 30.300 -0.167 0.000 1.063 6 R HN 0.215 nan 8.270 nan 0.000 0.511 7 F N 1.144 121.091 119.950 -0.005 0.000 2.539 7 F HA 0.395 4.923 4.527 0.002 0.000 0.318 7 F C -0.336 175.449 175.800 -0.024 0.000 1.135 7 F CA -0.983 57.003 58.000 -0.024 0.000 0.915 7 F CB 1.606 40.631 39.000 0.043 0.000 1.176 7 F HN 0.204 nan 8.300 nan 0.000 0.440 8 L N 3.717 124.953 121.223 0.021 0.000 2.362 8 L HA 0.639 4.981 4.340 0.002 0.000 0.275 8 L C -2.019 174.903 176.870 0.087 0.000 0.998 8 L CA -0.528 54.336 54.840 0.040 0.000 0.820 8 L CB 1.541 43.575 42.059 -0.041 0.000 1.270 8 L HN 0.672 nan 8.230 nan 0.000 0.415 9 W N 5.386 126.697 121.300 0.019 0.000 2.475 9 W HA 0.564 5.224 4.660 0.002 0.000 0.320 9 W C -0.579 175.980 176.519 0.067 0.000 1.022 9 W CA -0.271 57.123 57.345 0.082 0.000 1.240 9 W CB 1.345 30.896 29.460 0.151 0.000 1.328 9 W HN 0.598 nan 8.180 nan 0.000 0.439 10 Q N 2.685 122.221 119.800 -0.441 0.000 2.180 10 Q HA 0.736 5.077 4.340 0.002 0.000 0.241 10 Q C -1.640 173.910 176.000 -0.751 0.000 0.970 10 Q CA -1.070 54.489 55.803 -0.406 0.000 0.919 10 Q CB 2.025 30.617 28.738 -0.243 0.000 1.222 10 Q HN 0.481 nan 8.270 nan 0.000 0.482 11 L N 0.636 121.576 121.223 -0.471 0.000 2.588 11 L HA 0.467 4.808 4.340 0.002 0.000 0.263 11 L C -2.096 174.555 176.870 -0.364 0.000 0.935 11 L CA -0.118 54.414 54.840 -0.513 0.000 0.891 11 L CB 1.944 43.759 42.059 -0.406 0.000 1.318 11 L HN 0.486 nan 8.230 nan 0.000 0.409 12 K N 5.309 125.417 120.400 -0.487 0.000 2.507 12 K HA 0.568 4.889 4.320 0.002 0.000 0.251 12 K C -1.753 174.573 176.600 -0.455 0.000 0.943 12 K CA -0.294 55.803 56.287 -0.317 0.000 0.794 12 K CB 1.930 34.355 32.500 -0.125 0.000 1.188 12 K HN 0.380 nan 8.250 nan 0.000 0.428 13 F N 2.852 122.870 119.950 0.114 0.000 2.325 13 F HA 0.211 4.740 4.527 0.003 0.000 0.369 13 F C 0.322 176.275 175.800 0.256 0.000 1.095 13 F CA -0.793 57.312 58.000 0.176 0.000 1.082 13 F CB 1.088 40.181 39.000 0.155 0.000 1.289 13 F HN 0.386 nan 8.300 nan 0.000 0.462 14 E N 1.476 121.879 120.200 0.338 0.000 2.195 14 E HA 0.663 5.014 4.350 0.002 0.000 0.271 14 E C -1.374 175.421 176.600 0.325 0.000 0.923 14 E CA -0.905 55.686 56.400 0.318 0.000 0.790 14 E CB 1.812 31.703 29.700 0.318 0.000 1.155 14 E HN 0.366 nan 8.360 nan 0.000 0.402 15 c N 2.806 121.540 118.600 0.223 0.000 2.319 15 c HA 0.364 4.935 4.570 0.002 0.000 0.323 15 c C -0.458 173.510 174.090 -0.203 0.000 1.277 15 c CA -0.483 55.830 56.329 -0.027 0.000 1.517 15 c CB -0.273 42.150 42.510 -0.145 0.000 2.206 15 c HN 0.727 nan 8.230 nan 0.000 0.486 16 H N 2.377 121.198 119.070 -0.414 0.000 2.476 16 H HA 0.461 5.018 4.556 0.002 0.000 0.328 16 H C -1.017 174.024 175.328 -0.477 0.000 1.073 16 H CA -0.158 55.715 56.048 -0.291 0.000 1.229 16 H CB 1.333 31.148 29.762 0.088 0.000 1.432 16 H HN 0.509 nan 8.280 nan 0.000 0.477 17 F N 2.665 122.550 119.950 -0.108 0.000 2.508 17 F HA 0.401 4.929 4.527 0.002 0.000 0.325 17 F C -0.593 174.940 175.800 -0.444 0.000 1.090 17 F CA -0.837 57.105 58.000 -0.096 0.000 0.945 17 F CB 1.251 40.211 39.000 -0.066 0.000 1.156 17 F HN 0.335 nan 8.300 nan 0.000 0.463 18 F N 0.420 120.470 119.950 0.167 0.000 2.557 18 F HA 0.371 4.899 4.527 0.002 0.000 0.316 18 F C -0.268 175.569 175.800 0.062 0.000 1.141 18 F CA -1.795 56.263 58.000 0.097 0.000 0.922 18 F CB 1.682 40.720 39.000 0.063 0.000 1.194 18 F HN 0.563 nan 8.300 nan 0.000 0.443 19 N N 2.197 120.998 118.700 0.168 0.000 2.663 19 N HA -0.081 4.660 4.740 0.002 0.000 0.263 19 N C 0.723 176.262 175.510 0.048 0.000 1.109 19 N CA 0.530 53.638 53.050 0.097 0.000 0.701 19 N CB -0.696 37.851 38.487 0.101 0.000 0.879 19 N HN 1.265 nan 8.380 nan 0.000 0.550 20 G N 0.387 109.194 108.800 0.013 0.000 3.181 20 G HA2 -0.431 3.530 3.960 0.002 0.000 0.322 20 G HA3 -0.431 3.530 3.960 0.002 0.000 0.322 20 G C 0.482 175.233 174.900 -0.248 0.000 1.246 20 G CA 1.511 46.562 45.100 -0.082 0.000 0.989 20 G HN 1.253 nan 8.290 nan 0.000 0.607 21 T N -2.499 111.944 114.554 -0.185 0.000 3.714 21 T HA 0.605 4.956 4.350 0.002 0.000 0.309 21 T C 0.710 175.402 174.700 -0.014 0.000 0.958 21 T CA 1.046 63.061 62.100 -0.143 0.000 1.010 21 T CB 1.194 69.860 68.868 -0.337 0.000 1.202 21 T HN 0.708 nan 8.240 nan 0.000 0.476 22 E N 1.377 121.592 120.200 0.024 0.000 2.060 22 E HA 0.109 4.460 4.350 0.002 0.000 0.189 22 E C 0.808 177.441 176.600 0.055 0.000 0.974 22 E CA 0.265 56.686 56.400 0.034 0.000 0.808 22 E CB 0.412 30.132 29.700 0.034 0.000 0.768 22 E HN 0.075 nan 8.360 nan 0.000 0.453 23 R N 0.677 121.237 120.500 0.100 0.000 2.480 23 R HA 0.427 4.768 4.340 0.002 0.000 0.306 23 R C -1.725 174.681 176.300 0.176 0.000 0.958 23 R CA -0.683 55.471 56.100 0.091 0.000 0.861 23 R CB 1.610 31.935 30.300 0.043 0.000 1.171 23 R HN 0.003 nan 8.270 nan 0.000 0.445 24 V N 4.220 124.193 119.914 0.099 0.000 2.841 24 V HA 0.541 4.662 4.120 0.002 0.000 0.310 24 V C -0.339 175.774 176.094 0.032 0.000 1.090 24 V CA -0.965 61.377 62.300 0.070 0.000 0.930 24 V CB 2.532 34.344 31.823 -0.020 0.000 1.014 24 V HN 0.606 nan 8.190 nan 0.000 0.425 25 R N 3.299 123.829 120.500 0.049 0.000 2.409 25 R HA 0.666 5.007 4.340 0.002 0.000 0.313 25 R C -1.406 174.896 176.300 0.005 0.000 0.953 25 R CA -0.649 55.459 56.100 0.013 0.000 0.849 25 R CB 1.458 31.749 30.300 -0.015 0.000 1.171 25 R HN 0.656 nan 8.270 nan 0.000 0.458 26 L N 4.896 126.149 121.223 0.050 0.000 2.326 26 L HA 0.472 4.813 4.340 0.002 0.000 0.278 26 L C -1.568 175.377 176.870 0.125 0.000 1.092 26 L CA -0.296 54.621 54.840 0.127 0.000 0.810 26 L CB 1.247 43.422 42.059 0.192 0.000 1.153 26 L HN 0.609 nan 8.230 nan 0.000 0.439 27 L N 4.861 126.170 121.223 0.143 0.000 2.457 27 L HA 0.449 4.790 4.340 0.002 0.000 0.266 27 L C -0.786 176.176 176.870 0.153 0.000 0.979 27 L CA -0.067 54.838 54.840 0.107 0.000 0.857 27 L CB 1.570 43.619 42.059 -0.017 0.000 1.213 27 L HN 0.744 nan 8.230 nan 0.000 0.418 28 E N 5.020 125.338 120.200 0.197 0.000 2.092 28 E HA 0.551 4.902 4.350 0.002 0.000 0.271 28 E C -0.900 175.774 176.600 0.122 0.000 0.919 28 E CA -0.646 55.834 56.400 0.133 0.000 0.760 28 E CB 0.701 30.541 29.700 0.233 0.000 1.106 28 E HN 0.507 nan 8.360 nan 0.000 0.408 29 R N 3.039 123.507 120.500 -0.053 0.000 2.561 29 R HA 0.549 4.890 4.340 0.002 0.000 0.297 29 R C -1.199 175.020 176.300 -0.135 0.000 0.969 29 R CA -0.825 55.272 56.100 -0.006 0.000 0.879 29 R CB 0.998 31.294 30.300 -0.007 0.000 1.178 29 R HN 0.319 nan 8.270 nan 0.000 0.445 30 C N 4.364 123.652 119.300 -0.019 0.000 2.273 30 C HA 0.549 5.010 4.460 0.002 0.000 0.328 30 C C 0.373 175.264 174.990 -0.165 0.000 1.275 30 C CA -0.539 58.383 59.018 -0.160 0.000 1.704 30 C CB -0.399 27.489 27.740 0.246 0.000 2.326 30 C HN 0.723 nan 8.230 nan 0.000 0.517 31 I N 3.170 123.497 120.570 -0.406 0.000 2.493 31 I HA 0.312 4.484 4.170 0.002 0.000 0.298 31 I C 0.023 176.019 176.117 -0.200 0.000 0.998 31 I CA -0.434 60.739 61.300 -0.212 0.000 1.137 31 I CB 1.188 39.084 38.000 -0.173 0.000 1.310 31 I HN 0.604 nan 8.210 nan 0.000 0.445 32 Y N 4.891 125.181 120.300 -0.017 0.000 2.883 32 Y HA 0.131 4.682 4.550 0.002 0.000 0.483 32 Y C 1.739 177.699 175.900 0.100 0.000 1.442 32 Y CA 0.026 58.229 58.100 0.172 0.000 2.027 32 Y CB 0.027 38.610 38.460 0.205 0.000 1.757 32 Y HN 0.522 nan 8.280 nan 0.000 0.680 33 N N 0.120 118.480 118.700 -0.567 0.000 2.036 33 N HA -0.248 4.493 4.740 0.002 0.000 0.199 33 N C 0.744 176.172 175.510 -0.137 0.000 1.036 33 N CA 2.638 55.451 53.050 -0.395 0.000 0.870 33 N CB -0.232 38.045 38.487 -0.350 0.000 1.055 33 N HN 0.601 nan 8.380 nan 0.000 0.436 34 Q N -1.646 118.128 119.800 -0.044 0.000 1.842 34 Q HA 0.145 4.486 4.340 0.002 0.000 0.180 34 Q C -0.928 175.084 176.000 0.021 0.000 0.751 34 Q CA -0.103 55.687 55.803 -0.021 0.000 0.861 34 Q CB 1.327 30.051 28.738 -0.023 0.000 1.223 34 Q HN 0.248 nan 8.270 nan 0.000 0.401 35 E N 2.148 122.394 120.200 0.076 0.000 2.081 35 E HA 0.097 4.448 4.350 0.002 0.000 0.281 35 E C -0.829 175.838 176.600 0.110 0.000 0.986 35 E CA -0.144 56.320 56.400 0.107 0.000 0.796 35 E CB 0.811 30.613 29.700 0.170 0.000 1.085 35 E HN 0.110 nan 8.360 nan 0.000 0.398 36 E N 3.466 123.702 120.200 0.061 0.000 2.351 36 E HA -0.013 4.339 4.350 0.002 0.000 0.266 36 E C 0.307 176.950 176.600 0.072 0.000 1.031 36 E CA 0.117 56.545 56.400 0.048 0.000 0.911 36 E CB 0.720 30.436 29.700 0.026 0.000 0.986 36 E HN 0.665 nan 8.360 nan 0.000 0.446 37 S N 3.455 119.212 115.700 0.095 0.000 2.384 37 S HA 0.033 4.504 4.470 0.002 0.000 0.217 37 S C 0.951 175.589 174.600 0.063 0.000 1.041 37 S CA 0.538 58.788 58.200 0.083 0.000 0.948 37 S CB -0.175 63.090 63.200 0.109 0.000 0.872 37 S HN 0.422 nan 8.310 nan 0.000 0.512 38 V N 0.146 120.118 119.914 0.097 0.000 3.126 38 V HA 0.944 5.065 4.120 0.002 0.000 0.314 38 V C -0.924 175.306 176.094 0.226 0.000 1.138 38 V CA -1.425 60.951 62.300 0.126 0.000 1.034 38 V CB 1.563 33.421 31.823 0.058 0.000 1.075 38 V HN 0.876 nan 8.190 nan 0.000 0.442 39 R N 0.806 121.504 120.500 0.330 0.000 2.687 39 R HA 0.654 4.995 4.340 0.002 0.000 0.265 39 R C -2.192 174.349 176.300 0.402 0.000 1.048 39 R CA -0.645 55.667 56.100 0.353 0.000 0.884 39 R CB 1.369 31.765 30.300 0.159 0.000 1.258 39 R HN 0.782 nan 8.270 nan 0.000 0.469 40 F N 2.071 122.088 119.950 0.112 0.000 2.427 40 F HA 0.430 4.958 4.527 0.002 0.000 0.348 40 F C -1.055 174.680 175.800 -0.109 0.000 1.125 40 F CA -0.840 57.035 58.000 -0.209 0.000 0.989 40 F CB 1.680 40.251 39.000 -0.715 0.000 1.165 40 F HN 0.631 nan 8.300 nan 0.000 0.442 41 D N 3.446 123.597 120.400 -0.414 0.000 2.349 41 D HA 0.143 4.784 4.640 0.002 0.000 0.232 41 D C 1.015 177.099 176.300 -0.360 0.000 1.071 41 D CA 0.062 53.919 54.000 -0.239 0.000 0.832 41 D CB 1.878 42.560 40.800 -0.197 0.000 1.086 41 D HN 0.618 nan 8.370 nan 0.000 0.504 42 S N 2.675 118.331 115.700 -0.073 0.000 2.420 42 S HA -0.234 4.237 4.470 0.002 0.000 0.237 42 S C 1.107 175.650 174.600 -0.096 0.000 1.023 42 S CA 0.940 59.145 58.200 0.009 0.000 0.991 42 S CB -0.047 63.218 63.200 0.107 0.000 0.792 42 S HN 0.411 nan 8.310 nan 0.000 0.488 43 D N 0.279 120.605 120.400 -0.123 0.000 2.378 43 D HA 0.153 4.794 4.640 0.002 0.000 0.227 43 D C 1.271 177.486 176.300 -0.141 0.000 1.012 43 D CA 0.360 54.289 54.000 -0.118 0.000 0.905 43 D CB 0.307 41.037 40.800 -0.117 0.000 0.895 43 D HN 0.433 nan 8.370 nan 0.000 0.532 44 V N -1.906 117.882 119.914 -0.211 0.000 3.251 44 V HA 0.291 4.412 4.120 0.002 0.000 0.239 44 V C 1.483 177.429 176.094 -0.248 0.000 1.332 44 V CA 0.407 62.578 62.300 -0.215 0.000 1.224 44 V CB 0.622 32.299 31.823 -0.242 0.000 1.004 44 V HN 0.151 nan 8.190 nan 0.000 0.464 45 G N 2.050 110.601 108.800 -0.415 0.000 2.149 45 G HA2 -0.196 3.765 3.960 0.002 0.000 0.235 45 G HA3 -0.196 3.765 3.960 0.002 0.000 0.235 45 G C -0.069 174.624 174.900 -0.346 0.000 1.018 45 G CA 0.567 45.473 45.100 -0.325 0.000 0.728 45 G HN 0.884 nan 8.290 nan 0.000 0.508 46 E N -1.627 118.137 120.200 -0.727 0.000 2.401 46 E HA 0.460 4.811 4.350 0.002 0.000 0.283 46 E C -0.913 175.490 176.600 -0.327 0.000 1.053 46 E CA -1.338 54.889 56.400 -0.289 0.000 0.842 46 E CB 0.546 30.215 29.700 -0.052 0.000 1.222 46 E HN 0.138 nan 8.360 nan 0.000 0.429 47 Y N 1.205 121.598 120.300 0.154 0.000 2.497 47 Y HA 0.278 4.829 4.550 0.002 0.000 0.334 47 Y C 0.711 176.645 175.900 0.057 0.000 1.199 47 Y CA 0.237 58.455 58.100 0.196 0.000 1.425 47 Y CB 0.645 39.329 38.460 0.373 0.000 1.291 47 Y HN 0.263 nan 8.280 nan 0.000 0.562 48 R N 1.196 121.822 120.500 0.211 0.000 2.795 48 R HA 0.743 5.084 4.340 0.002 0.000 0.275 48 R C -1.060 175.295 176.300 0.091 0.000 0.981 48 R CA -1.326 54.831 56.100 0.094 0.000 0.917 48 R CB 1.881 32.195 30.300 0.024 0.000 1.202 48 R HN 0.687 nan 8.270 nan 0.000 0.469 49 A N 1.193 124.036 122.820 0.039 0.000 2.301 49 A HA 0.445 4.767 4.320 0.002 0.000 0.312 49 A C 0.766 178.360 177.584 0.018 0.000 1.182 49 A CA -0.533 51.513 52.037 0.015 0.000 0.826 49 A CB 0.800 19.790 19.000 -0.017 0.000 1.134 49 A HN 0.437 nan 8.150 nan 0.000 0.501 50 V N 1.669 121.597 119.914 0.023 0.000 3.125 50 V HA 0.075 4.196 4.120 0.002 0.000 0.249 50 V C 1.365 177.469 176.094 0.016 0.000 1.113 50 V CA 1.829 64.142 62.300 0.023 0.000 1.106 50 V CB -0.667 31.176 31.823 0.034 0.000 0.768 50 V HN 1.067 nan 8.190 nan 0.000 0.468 51 T N -3.584 110.977 114.554 0.012 0.000 2.626 51 T HA 0.329 4.680 4.350 0.002 0.000 0.279 51 T C 0.842 175.537 174.700 -0.010 0.000 0.983 51 T CA 0.079 62.184 62.100 0.007 0.000 1.059 51 T CB 2.212 71.092 68.868 0.020 0.000 1.396 51 T HN 0.065 nan 8.240 nan 0.000 0.519 52 E N -0.206 119.985 120.200 -0.015 0.000 2.046 52 E HA -0.033 4.318 4.350 0.002 0.000 0.190 52 E C 2.091 178.661 176.600 -0.050 0.000 0.982 52 E CA 0.722 57.104 56.400 -0.030 0.000 0.800 52 E CB -0.302 29.382 29.700 -0.027 0.000 0.756 52 E HN 0.604 nan 8.360 nan 0.000 0.449 53 L N 0.455 121.643 121.223 -0.058 0.000 2.137 53 L HA -0.193 4.148 4.340 0.002 0.000 0.213 53 L C 2.546 179.358 176.870 -0.096 0.000 1.085 53 L CA 1.408 56.194 54.840 -0.091 0.000 0.760 53 L CB -0.555 41.432 42.059 -0.120 0.000 0.893 53 L HN 0.318 nan 8.230 nan 0.000 0.434 54 G N -0.821 107.935 108.800 -0.073 0.000 2.464 54 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 54 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 54 G C 1.588 176.398 174.900 -0.150 0.000 1.138 54 G CA 0.108 45.145 45.100 -0.105 0.000 0.793 54 G HN 0.270 nan 8.290 nan 0.000 0.539 55 R N 1.005 121.444 120.500 -0.102 0.000 2.190 55 R HA -0.199 4.142 4.340 0.002 0.000 0.255 55 R C -0.085 176.135 176.300 -0.134 0.000 1.143 55 R CA 2.204 58.248 56.100 -0.094 0.000 0.965 55 R CB -1.542 28.718 30.300 -0.065 0.000 0.889 55 R HN 0.348 nan 8.270 nan 0.000 0.448 56 P HA -0.182 nan 4.420 nan 0.000 0.213 56 P C 0.527 177.666 177.300 -0.267 0.000 1.176 56 P CA 1.499 64.496 63.100 -0.171 0.000 0.919 56 P CB -0.131 31.468 31.700 -0.169 0.000 0.791 57 D N -0.718 119.403 120.400 -0.465 0.000 2.182 57 D HA -0.152 4.489 4.640 0.002 0.000 0.201 57 D C 1.901 177.660 176.300 -0.903 0.000 0.986 57 D CA 1.539 54.920 54.000 -1.032 0.000 0.847 57 D CB -0.539 39.362 40.800 -1.499 0.000 0.942 57 D HN 0.114 nan 8.370 nan 0.000 0.467 58 A N 1.224 123.778 122.820 -0.444 0.000 1.978 58 A HA -0.196 4.125 4.320 0.002 0.000 0.220 58 A C 2.037 179.593 177.584 -0.046 0.000 1.170 58 A CA 1.341 53.284 52.037 -0.156 0.000 0.636 58 A CB -0.072 18.892 19.000 -0.059 0.000 0.810 58 A HN 0.067 nan 8.150 nan 0.000 0.448 59 E N -1.444 118.711 120.200 -0.076 0.000 2.045 59 E HA -0.061 4.290 4.350 0.002 0.000 0.190 59 E C 1.887 178.544 176.600 0.095 0.000 0.968 59 E CA 0.976 57.389 56.400 0.021 0.000 0.813 59 E CB -0.993 28.712 29.700 0.009 0.000 0.780 59 E HN 0.625 nan 8.360 nan 0.000 0.455 60 Y N 0.967 121.204 120.300 -0.106 0.000 2.193 60 Y HA -0.244 4.307 4.550 0.002 0.000 0.285 60 Y C 1.776 177.795 175.900 0.200 0.000 1.166 60 Y CA 1.327 59.426 58.100 -0.002 0.000 1.181 60 Y CB -0.340 38.086 38.460 -0.055 0.000 0.976 60 Y HN 0.057 nan 8.280 nan 0.000 0.520 61 W N -0.132 121.099 121.300 -0.114 0.000 2.443 61 W HA -0.037 4.625 4.660 0.003 0.000 0.296 61 W C 2.056 178.603 176.519 0.046 0.000 1.202 61 W CA 0.827 58.064 57.345 -0.180 0.000 1.312 61 W CB -1.566 27.687 29.460 -0.344 0.000 1.120 61 W HN 0.050 nan 8.180 nan 0.000 0.536 62 N N 0.399 119.311 118.700 0.354 0.000 2.585 62 N HA -0.137 4.604 4.740 0.002 0.000 0.188 62 N C 1.776 177.400 175.510 0.190 0.000 1.102 62 N CA 1.560 54.789 53.050 0.300 0.000 0.920 62 N CB -0.480 38.148 38.487 0.234 0.000 0.963 62 N HN 0.180 nan 8.380 nan 0.000 0.447 63 S N -0.601 115.195 115.700 0.160 0.000 2.458 63 S HA 0.044 4.515 4.470 0.002 0.000 0.223 63 S C 0.752 175.406 174.600 0.089 0.000 1.019 63 S CA -0.102 58.171 58.200 0.122 0.000 0.937 63 S CB 0.006 63.294 63.200 0.146 0.000 0.788 63 S HN 0.187 nan 8.310 nan 0.000 0.511 64 Q N 1.686 121.524 119.800 0.064 0.000 2.534 64 Q HA 0.263 4.604 4.340 0.002 0.000 0.223 64 Q C 0.639 176.663 176.000 0.039 0.000 1.239 64 Q CA -0.257 55.555 55.803 0.016 0.000 0.936 64 Q CB 0.600 29.294 28.738 -0.075 0.000 1.457 64 Q HN 0.451 nan 8.270 nan 0.000 0.547 65 K N 1.218 121.643 120.400 0.042 0.000 2.103 65 K HA -0.193 4.128 4.320 0.002 0.000 0.207 65 K C 0.787 177.398 176.600 0.019 0.000 1.048 65 K CA 1.235 57.547 56.287 0.042 0.000 0.930 65 K CB 0.208 32.731 32.500 0.038 0.000 0.716 65 K HN 0.463 nan 8.250 nan 0.000 0.444 66 D N 0.841 121.240 120.400 -0.000 0.000 2.178 66 D HA -0.129 4.512 4.640 0.002 0.000 0.201 66 D C 1.698 177.974 176.300 -0.039 0.000 0.980 66 D CA 0.557 54.545 54.000 -0.020 0.000 0.842 66 D CB -0.003 40.780 40.800 -0.027 0.000 0.948 66 D HN 0.029 nan 8.370 nan 0.000 0.472 67 L N 0.079 121.278 121.223 -0.039 0.000 2.023 67 L HA -0.016 4.325 4.340 0.002 0.000 0.205 67 L C 2.072 178.912 176.870 -0.049 0.000 1.073 67 L CA 1.385 56.188 54.840 -0.062 0.000 0.745 67 L CB -0.675 41.347 42.059 -0.061 0.000 0.900 67 L HN 0.014 nan 8.230 nan 0.000 0.435 68 L N -0.411 120.833 121.223 0.035 0.000 2.012 68 L HA -0.225 4.116 4.340 0.002 0.000 0.210 68 L C 2.642 179.517 176.870 0.009 0.000 1.073 68 L CA 1.662 56.544 54.840 0.069 0.000 0.748 68 L CB -0.579 41.578 42.059 0.163 0.000 0.891 68 L HN 0.394 nan 8.230 nan 0.000 0.431 69 E N -0.639 119.568 120.200 0.011 0.000 2.160 69 E HA -0.273 4.078 4.350 0.002 0.000 0.195 69 E C 2.117 178.695 176.600 -0.037 0.000 0.991 69 E CA 0.949 57.351 56.400 0.004 0.000 0.810 69 E CB -0.083 29.621 29.700 0.006 0.000 0.742 69 E HN 0.418 nan 8.360 nan 0.000 0.466 70 Q N 0.979 120.733 119.800 -0.077 0.000 2.083 70 Q HA -0.131 4.210 4.340 0.002 0.000 0.198 70 Q C 2.065 177.959 176.000 -0.176 0.000 0.969 70 Q CA 1.065 56.802 55.803 -0.109 0.000 0.838 70 Q CB 0.079 28.743 28.738 -0.123 0.000 0.900 70 Q HN 0.098 nan 8.270 nan 0.000 0.436 71 R N 0.530 120.849 120.500 -0.301 0.000 2.073 71 R HA -0.045 4.296 4.340 0.002 0.000 0.234 71 R C 2.353 178.423 176.300 -0.384 0.000 1.134 71 R CA 1.293 57.029 56.100 -0.606 0.000 0.952 71 R CB -0.620 28.849 30.300 -1.386 0.000 0.850 71 R HN 0.340 nan 8.270 nan 0.000 0.433 72 R N 0.278 120.716 120.500 -0.103 0.000 2.105 72 R HA -0.066 4.275 4.340 0.002 0.000 0.239 72 R C 2.089 178.430 176.300 0.070 0.000 1.135 72 R CA 1.515 57.702 56.100 0.146 0.000 0.967 72 R CB -0.351 30.048 30.300 0.165 0.000 0.861 72 R HN 0.191 nan 8.270 nan 0.000 0.442 73 A N 1.038 123.866 122.820 0.013 0.000 2.123 73 A HA 0.150 4.471 4.320 0.002 0.000 0.214 73 A C 2.269 179.873 177.584 0.033 0.000 1.152 73 A CA 0.854 52.906 52.037 0.024 0.000 0.728 73 A CB -0.211 18.794 19.000 0.008 0.000 0.814 73 A HN 0.332 nan 8.150 nan 0.000 0.464 74 A N 0.059 122.879 122.820 0.001 0.000 2.093 74 A HA -0.094 4.227 4.320 0.002 0.000 0.222 74 A C 2.023 179.694 177.584 0.145 0.000 1.162 74 A CA 1.830 53.892 52.037 0.042 0.000 0.655 74 A CB -0.950 18.024 19.000 -0.043 0.000 0.805 74 A HN 0.531 nan 8.150 nan 0.000 0.461 75 V N -0.022 119.962 119.914 0.117 0.000 2.568 75 V HA -0.237 3.884 4.120 0.002 0.000 0.253 75 V C 1.739 177.910 176.094 0.128 0.000 1.072 75 V CA 2.203 64.575 62.300 0.120 0.000 1.084 75 V CB -0.639 31.238 31.823 0.090 0.000 0.676 75 V HN 0.565 nan 8.190 nan 0.000 0.469 76 D N -0.310 120.165 120.400 0.126 0.000 2.856 76 D HA -0.033 4.608 4.640 0.002 0.000 0.283 76 D C 2.396 178.802 176.300 0.178 0.000 1.051 76 D CA 1.589 55.671 54.000 0.137 0.000 0.965 76 D CB -0.607 40.254 40.800 0.101 0.000 1.201 76 D HN 0.555 nan 8.370 nan 0.000 0.474 77 T N -1.128 113.509 114.554 0.139 0.000 2.822 77 T HA -0.230 4.121 4.350 0.002 0.000 0.270 77 T C 1.795 176.596 174.700 0.168 0.000 1.064 77 T CA 1.106 63.271 62.100 0.109 0.000 1.131 77 T CB -0.224 68.664 68.868 0.032 0.000 0.858 77 T HN 0.096 nan 8.240 nan 0.000 0.483 78 Y N 0.062 120.401 120.300 0.064 0.000 2.687 78 Y HA 0.298 4.848 4.550 0.001 0.000 0.246 78 Y C 2.698 178.722 175.900 0.206 0.000 1.061 78 Y CA -0.671 57.481 58.100 0.087 0.000 1.400 78 Y CB -0.403 38.077 38.460 0.034 0.000 1.325 78 Y HN 0.246 nan 8.280 nan 0.000 0.498 79 c N 2.088 120.759 118.600 0.117 0.000 2.550 79 c HA -0.205 4.366 4.570 0.002 0.000 0.287 79 c C 2.605 176.882 174.090 0.312 0.000 1.210 79 c CA 1.730 58.117 56.329 0.096 0.000 1.776 79 c CB -1.375 41.162 42.510 0.046 0.000 2.032 79 c HN 0.522 nan 8.230 nan 0.000 0.439 80 R N -0.364 120.308 120.500 0.288 0.000 2.261 80 R HA -0.177 4.164 4.340 0.002 0.000 0.236 80 R C 1.903 178.322 176.300 0.199 0.000 1.141 80 R CA 1.600 57.852 56.100 0.254 0.000 1.001 80 R CB -0.620 29.771 30.300 0.151 0.000 0.866 80 R HN 0.748 nan 8.270 nan 0.000 0.468 81 H N 0.967 120.111 119.070 0.124 0.000 2.284 81 H HA 0.023 4.579 4.556 0.001 0.000 0.304 81 H C 1.835 177.201 175.328 0.063 0.000 1.069 81 H CA 1.624 57.725 56.048 0.087 0.000 1.327 81 H CB 0.106 29.922 29.762 0.090 0.000 1.387 81 H HN 0.063 nan 8.280 nan 0.000 0.498 82 N N -0.222 118.566 118.700 0.146 0.000 2.188 82 N HA -0.186 4.555 4.740 0.002 0.000 0.184 82 N C 1.726 177.210 175.510 -0.044 0.000 1.018 82 N CA 1.077 54.153 53.050 0.043 0.000 0.858 82 N CB -0.615 37.864 38.487 -0.013 0.000 0.989 82 N HN 0.425 nan 8.380 nan 0.000 0.426 83 Y N 1.662 121.889 120.300 -0.121 0.000 2.114 83 Y HA -0.173 4.377 4.550 0.001 0.000 0.282 83 Y C 2.311 178.039 175.900 -0.287 0.000 1.165 83 Y CA 2.001 59.909 58.100 -0.320 0.000 1.148 83 Y CB -0.721 37.422 38.460 -0.528 0.000 0.972 83 Y HN 0.028 nan 8.280 nan 0.000 0.504 84 G N -1.346 107.491 108.800 0.060 0.000 2.572 84 G HA2 -0.092 3.869 3.960 0.002 0.000 0.216 84 G HA3 -0.092 3.869 3.960 0.002 0.000 0.216 84 G C 1.504 176.315 174.900 -0.148 0.000 1.133 84 G CA 0.927 46.013 45.100 -0.023 0.000 0.791 84 G HN 0.384 nan 8.290 nan 0.000 0.538 85 V N 0.727 120.535 119.914 -0.176 0.000 2.446 85 V HA 0.114 4.235 4.120 0.002 0.000 0.244 85 V C 2.680 178.664 176.094 -0.183 0.000 1.039 85 V CA 1.827 64.049 62.300 -0.130 0.000 1.045 85 V CB -0.234 31.553 31.823 -0.061 0.000 0.681 85 V HN 0.381 nan 8.190 nan 0.000 0.459 86 G N -1.032 107.539 108.800 -0.383 0.000 3.233 86 G HA2 0.020 3.981 3.960 0.002 0.000 0.234 86 G HA3 0.020 3.981 3.960 0.002 0.000 0.234 86 G C 1.168 175.426 174.900 -1.070 0.000 1.137 86 G CA 0.310 44.855 45.100 -0.925 0.000 0.763 86 G HN 0.495 nan 8.290 nan 0.000 0.549 87 E N 1.671 121.450 120.200 -0.703 0.000 2.021 87 E HA -0.263 4.088 4.350 0.002 0.000 0.200 87 E C 2.769 179.088 176.600 -0.467 0.000 1.015 87 E CA 1.988 58.004 56.400 -0.641 0.000 0.824 87 E CB -0.192 29.237 29.700 -0.452 0.000 0.762 87 E HN 0.432 nan 8.360 nan 0.000 0.454 88 S N 0.277 115.791 115.700 -0.309 0.000 2.400 88 S HA -0.244 4.227 4.470 0.002 0.000 0.234 88 S C 1.784 176.340 174.600 -0.073 0.000 1.049 88 S CA 1.872 59.993 58.200 -0.133 0.000 1.039 88 S CB -0.947 62.243 63.200 -0.017 0.000 0.856 88 S HN 0.529 nan 8.310 nan 0.000 0.465 89 F N 1.376 121.244 119.950 -0.138 0.000 2.721 89 F HA 0.434 4.961 4.527 0.001 0.000 0.301 89 F C 1.841 177.526 175.800 -0.192 0.000 1.096 89 F CA 0.146 58.042 58.000 -0.174 0.000 1.308 89 F CB -0.517 38.345 39.000 -0.231 0.000 1.086 89 F HN 0.348 nan 8.300 nan 0.000 0.587 90 T N -2.492 111.834 114.554 -0.381 0.000 3.391 90 T HA 0.097 4.448 4.350 0.002 0.000 0.233 90 T C 1.687 176.396 174.700 0.014 0.000 0.960 90 T CA 0.930 62.962 62.100 -0.113 0.000 1.342 90 T CB -0.897 67.842 68.868 -0.216 0.000 1.124 90 T HN -0.006 nan 8.240 nan 0.000 0.396 91 V N 2.036 121.831 119.914 -0.198 0.000 2.380 91 V HA -0.117 4.005 4.120 0.002 0.000 0.251 91 V C 2.049 178.128 176.094 -0.026 0.000 1.063 91 V CA 1.896 64.106 62.300 -0.150 0.000 1.055 91 V CB -1.010 30.606 31.823 -0.345 0.000 0.657 91 V HN 0.520 nan 8.190 nan 0.000 0.455 92 Q N -1.000 118.783 119.800 -0.028 0.000 2.186 92 Q HA 0.254 4.595 4.340 0.002 0.000 0.241 92 Q C 0.641 176.699 176.000 0.097 0.000 0.849 92 Q CA -0.131 55.689 55.803 0.029 0.000 1.053 92 Q CB 0.416 29.150 28.738 -0.008 0.000 1.146 92 Q HN 0.510 nan 8.270 nan 0.000 0.475 93 R N 0.853 121.466 120.500 0.189 0.000 2.442 93 R HA 0.315 4.656 4.340 0.002 0.000 0.291 93 R C -0.754 175.758 176.300 0.354 0.000 1.069 93 R CA 0.174 56.417 56.100 0.238 0.000 1.022 93 R CB 0.476 30.907 30.300 0.217 0.000 0.976 93 R HN 0.015 nan 8.270 nan 0.000 0.443 94 R N 2.871 123.527 120.500 0.260 0.000 2.538 94 R HA 0.405 4.746 4.340 0.002 0.000 0.292 94 R C -1.604 174.849 176.300 0.255 0.000 1.008 94 R CA -0.641 55.631 56.100 0.287 0.000 0.896 94 R CB 2.463 32.879 30.300 0.193 0.000 1.187 94 R HN 0.334 nan 8.270 nan 0.000 0.440 95 V N 2.894 123.000 119.914 0.320 0.000 2.488 95 V HA 0.229 4.350 4.120 0.002 0.000 0.293 95 V C -0.216 175.976 176.094 0.164 0.000 1.027 95 V CA -0.969 61.465 62.300 0.223 0.000 0.862 95 V CB 1.677 33.641 31.823 0.235 0.000 1.008 95 V HN 0.740 nan 8.190 nan 0.000 0.428 96 E N 6.323 126.587 120.200 0.107 0.000 2.442 96 E HA 0.133 4.484 4.350 0.002 0.000 0.262 96 E C -2.312 174.287 176.600 -0.001 0.000 1.004 96 E CA -1.145 55.278 56.400 0.038 0.000 0.928 96 E CB 0.732 30.458 29.700 0.044 0.000 0.937 96 E HN 0.438 nan 8.360 nan 0.000 0.446 97 P HA 0.028 nan 4.420 nan 0.000 0.292 97 P C -0.688 176.583 177.300 -0.049 0.000 1.287 97 P CA -0.478 62.568 63.100 -0.089 0.000 0.800 97 P CB 1.048 32.512 31.700 -0.393 0.000 0.945 98 T N 0.496 115.057 114.554 0.013 0.000 2.771 98 T HA 0.411 4.762 4.350 0.002 0.000 0.291 98 T C 0.008 174.706 174.700 -0.003 0.000 0.954 98 T CA -0.513 61.593 62.100 0.011 0.000 1.045 98 T CB 0.256 69.146 68.868 0.038 0.000 0.917 98 T HN 0.115 nan 8.240 nan 0.000 0.484 99 V N 4.227 124.126 119.914 -0.024 0.000 2.435 99 V HA 0.631 4.752 4.120 0.002 0.000 0.290 99 V C 0.293 176.384 176.094 -0.004 0.000 1.030 99 V CA -0.704 61.571 62.300 -0.041 0.000 0.881 99 V CB 1.690 33.462 31.823 -0.086 0.000 0.983 99 V HN 1.147 nan 8.190 nan 0.000 0.445 100 T N 3.512 118.068 114.554 0.004 0.000 2.886 100 T HA 0.685 5.036 4.350 0.002 0.000 0.292 100 T C -0.660 174.044 174.700 0.005 0.000 1.012 100 T CA -0.509 61.624 62.100 0.055 0.000 0.982 100 T CB 1.940 70.884 68.868 0.127 0.000 1.018 100 T HN 0.370 nan 8.240 nan 0.000 0.451 101 V N 3.568 123.507 119.914 0.042 0.000 2.680 101 V HA 0.834 4.955 4.120 0.002 0.000 0.309 101 V C -1.352 174.746 176.094 0.008 0.000 1.052 101 V CA -0.998 61.274 62.300 -0.046 0.000 0.908 101 V CB 1.391 33.253 31.823 0.066 0.000 1.001 101 V HN 0.975 nan 8.190 nan 0.000 0.431 102 Y N 2.478 122.724 120.300 -0.091 0.000 2.521 102 Y HA 0.733 5.284 4.550 0.002 0.000 0.328 102 Y C -3.409 172.319 175.900 -0.287 0.000 1.151 102 Y CA -3.369 54.630 58.100 -0.169 0.000 1.054 102 Y CB 1.143 39.572 38.460 -0.051 0.000 1.338 102 Y HN 0.394 nan 8.280 nan 0.000 0.453 103 P HA 0.247 nan 4.420 nan 0.000 0.271 103 P C 0.386 177.707 177.300 0.036 0.000 1.220 103 P CA 0.187 63.154 63.100 -0.221 0.000 0.768 103 P CB 1.562 33.150 31.700 -0.187 0.000 0.848 104 T N 2.176 116.730 114.554 -0.001 0.000 2.643 104 T HA -0.034 4.317 4.350 0.002 0.000 0.256 104 T C 0.728 175.443 174.700 0.024 0.000 1.061 104 T CA 1.007 63.144 62.100 0.061 0.000 1.163 104 T CB -0.167 68.719 68.868 0.031 0.000 0.865 104 T HN 0.363 nan 8.240 nan 0.000 0.407 105 K N 1.536 121.938 120.400 0.004 0.000 2.149 105 K HA 0.295 4.616 4.320 0.002 0.000 0.245 105 K C -0.495 176.119 176.600 0.023 0.000 1.024 105 K CA 0.101 56.396 56.287 0.013 0.000 0.899 105 K CB 0.474 32.985 32.500 0.018 0.000 1.038 105 K HN 0.117 nan 8.250 nan 0.000 0.496 106 T N 2.234 116.801 114.554 0.021 0.000 2.842 106 T HA 0.270 4.621 4.350 0.002 0.000 0.308 106 T C -0.789 173.916 174.700 0.009 0.000 1.041 106 T CA -0.582 61.532 62.100 0.024 0.000 0.964 106 T CB 0.666 69.543 68.868 0.014 0.000 0.972 106 T HN 0.420 nan 8.240 nan 0.000 0.460 107 Q N 2.522 122.334 119.800 0.020 0.000 2.327 107 Q HA 0.377 4.719 4.340 0.002 0.000 0.265 107 Q C -2.670 173.328 176.000 -0.004 0.000 0.993 107 Q CA -1.529 54.256 55.803 -0.029 0.000 0.885 107 Q CB 2.072 30.814 28.738 0.006 0.000 1.379 107 Q HN 0.356 nan 8.270 nan 0.000 0.408 108 P HA -0.022 nan 4.420 nan 0.000 0.271 108 P C -0.784 176.605 177.300 0.148 0.000 1.233 108 P CA -0.427 62.676 63.100 0.006 0.000 0.795 108 P CB 0.468 32.135 31.700 -0.056 0.000 0.936 109 L N 1.442 122.755 121.223 0.149 0.000 2.558 109 L HA -0.126 4.216 4.340 0.002 0.000 0.301 109 L C 1.025 178.051 176.870 0.259 0.000 1.267 109 L CA 1.279 56.217 54.840 0.164 0.000 0.854 109 L CB -0.680 41.435 42.059 0.093 0.000 1.103 109 L HN 0.462 nan 8.230 nan 0.000 0.522 110 Q N 1.335 121.195 119.800 0.101 0.000 2.493 110 Q HA -0.251 4.090 4.340 0.002 0.000 0.278 110 Q C -0.049 175.742 176.000 -0.349 0.000 1.216 110 Q CA 1.070 56.813 55.803 -0.099 0.000 0.875 110 Q CB -2.059 26.587 28.738 -0.154 0.000 1.262 110 Q HN 0.926 nan 8.270 nan 0.000 0.468 111 H N -1.639 117.421 119.070 -0.016 0.000 3.540 111 H HA 0.206 4.763 4.556 0.002 0.000 0.259 111 H C -0.525 174.877 175.328 0.124 0.000 1.197 111 H CA 0.131 56.206 56.048 0.046 0.000 1.136 111 H CB 0.631 30.424 29.762 0.051 0.000 1.605 111 H HN 0.334 nan 8.280 nan 0.000 0.657 112 H N 0.874 119.981 119.070 0.063 0.000 3.609 112 H HA -0.133 4.425 4.556 0.002 0.000 0.357 112 H C -0.869 174.454 175.328 -0.008 0.000 1.049 112 H CA 0.708 56.761 56.048 0.009 0.000 1.107 112 H CB -1.057 28.705 29.762 -0.001 0.000 1.488 112 H HN 0.767 nan 8.280 nan 0.000 0.379 113 N N 1.335 120.069 118.700 0.057 0.000 2.610 113 N HA 0.549 5.290 4.740 0.002 0.000 0.264 113 N C -0.848 174.594 175.510 -0.114 0.000 1.348 113 N CA -1.020 52.023 53.050 -0.013 0.000 0.819 113 N CB 1.355 39.834 38.487 -0.013 0.000 1.521 113 N HN 0.263 nan 8.380 nan 0.000 0.497 114 L N 0.310 121.466 121.223 -0.112 0.000 2.417 114 L HA 0.386 4.727 4.340 0.002 0.000 0.268 114 L C -0.586 176.123 176.870 -0.268 0.000 1.158 114 L CA -0.664 54.075 54.840 -0.168 0.000 0.819 114 L CB 0.514 42.520 42.059 -0.089 0.000 1.112 114 L HN 0.490 nan 8.230 nan 0.000 0.458 115 L N 3.959 124.958 121.223 -0.374 0.000 2.349 115 L HA 0.454 4.795 4.340 0.002 0.000 0.278 115 L C -0.831 175.910 176.870 -0.216 0.000 0.996 115 L CA -0.638 53.918 54.840 -0.473 0.000 0.825 115 L CB 2.052 43.610 42.059 -0.834 0.000 1.243 115 L HN 0.267 nan 8.230 nan 0.000 0.412 116 V N 2.259 121.998 119.914 -0.291 0.000 2.435 116 V HA 0.263 4.384 4.120 0.002 0.000 0.290 116 V C -0.263 175.643 176.094 -0.313 0.000 1.030 116 V CA -0.637 61.475 62.300 -0.313 0.000 0.881 116 V CB 1.825 33.252 31.823 -0.660 0.000 0.983 116 V HN 0.852 nan 8.190 nan 0.000 0.445 117 c N 5.282 123.822 118.600 -0.101 0.000 2.258 117 c HA 0.583 5.154 4.570 0.002 0.000 0.321 117 c C 0.789 174.763 174.090 -0.193 0.000 1.168 117 c CA -0.520 55.662 56.329 -0.244 0.000 1.531 117 c CB -0.329 41.851 42.510 -0.550 0.000 2.095 117 c HN 0.977 nan 8.230 nan 0.000 0.449 118 S N 5.152 120.761 115.700 -0.152 0.000 2.439 118 S HA 0.540 5.011 4.470 0.002 0.000 0.282 118 S C -0.484 174.099 174.600 -0.030 0.000 1.170 118 S CA -0.310 57.869 58.200 -0.034 0.000 1.054 118 S CB 0.519 63.760 63.200 0.068 0.000 0.956 118 S HN 0.709 nan 8.310 nan 0.000 0.490 119 V N 6.085 125.991 119.914 -0.013 0.000 2.275 119 V HA 0.507 4.628 4.120 0.002 0.000 0.272 119 V C 0.331 176.527 176.094 0.169 0.000 1.028 119 V CA -0.404 61.863 62.300 -0.055 0.000 0.810 119 V CB 0.399 32.084 31.823 -0.230 0.000 1.043 119 V HN 1.008 nan 8.190 nan 0.000 0.453 120 S N 2.049 117.868 115.700 0.198 0.000 2.715 120 S HA 0.682 5.153 4.470 0.002 0.000 0.307 120 S C -0.075 174.727 174.600 0.337 0.000 1.119 120 S CA -0.191 58.198 58.200 0.315 0.000 0.937 120 S CB 1.725 65.028 63.200 0.171 0.000 1.150 120 S HN 0.812 nan 8.310 nan 0.000 0.521 121 D N -0.605 119.937 120.400 0.237 0.000 2.699 121 D HA -0.154 4.487 4.640 0.002 0.000 0.239 121 D C -0.521 175.924 176.300 0.242 0.000 1.136 121 D CA 1.383 55.483 54.000 0.166 0.000 0.668 121 D CB -1.913 38.958 40.800 0.119 0.000 1.060 121 D HN 0.685 nan 8.370 nan 0.000 0.429 122 F N -1.222 118.775 119.950 0.078 0.000 2.593 122 F HA 0.807 5.334 4.527 0.002 0.000 0.320 122 F C -1.197 174.785 175.800 0.303 0.000 1.060 122 F CA -1.452 56.566 58.000 0.031 0.000 0.940 122 F CB 1.336 40.164 39.000 -0.287 0.000 1.268 122 F HN -0.063 nan 8.300 nan 0.000 0.475 123 Y N 1.512 121.987 120.300 0.291 0.000 2.474 123 Y HA 0.517 5.068 4.550 0.002 0.000 0.326 123 Y C -2.982 173.213 175.900 0.492 0.000 1.160 123 Y CA -2.097 56.236 58.100 0.388 0.000 1.056 123 Y CB 2.384 41.039 38.460 0.325 0.000 1.330 123 Y HN 0.471 nan 8.280 nan 0.000 0.447 124 P HA 0.140 nan 4.420 nan 0.000 0.281 124 P C 0.398 177.475 177.300 -0.371 0.000 1.274 124 P CA 1.055 63.732 63.100 -0.704 0.000 0.794 124 P CB 0.655 32.083 31.700 -0.454 0.000 1.201 125 G N -0.904 107.373 108.800 -0.871 0.000 2.453 125 G HA2 -0.087 3.874 3.960 0.002 0.000 0.215 125 G HA3 -0.087 3.874 3.960 0.002 0.000 0.215 125 G C 0.376 175.058 174.900 -0.363 0.000 1.147 125 G CA 0.059 44.383 45.100 -1.294 0.000 0.802 125 G HN 0.461 nan 8.290 nan 0.000 0.535 126 N N 0.813 119.340 118.700 -0.288 0.000 2.374 126 N HA 0.119 4.860 4.740 0.002 0.000 0.269 126 N C -0.768 174.702 175.510 -0.066 0.000 1.310 126 N CA 0.798 53.746 53.050 -0.170 0.000 0.877 126 N CB 1.266 39.630 38.487 -0.205 0.000 1.096 126 N HN 0.299 nan 8.380 nan 0.000 0.484 127 I N 0.738 121.296 120.570 -0.019 0.000 2.908 127 I HA 0.196 4.367 4.170 0.002 0.000 0.300 127 I C -1.263 174.820 176.117 -0.056 0.000 1.385 127 I CA -0.619 60.672 61.300 -0.014 0.000 1.004 127 I CB 2.309 40.293 38.000 -0.027 0.000 1.309 127 I HN 0.302 nan 8.210 nan 0.000 0.449 128 E N 4.410 124.566 120.200 -0.074 0.000 2.234 128 E HA 0.616 4.967 4.350 0.002 0.000 0.266 128 E C -1.645 174.902 176.600 -0.088 0.000 0.877 128 E CA -0.738 55.624 56.400 -0.064 0.000 0.758 128 E CB 2.876 32.550 29.700 -0.043 0.000 1.170 128 E HN 0.267 nan 8.360 nan 0.000 0.415 129 V N 3.526 123.387 119.914 -0.089 0.000 2.588 129 V HA 0.529 4.651 4.120 0.002 0.000 0.304 129 V C -0.382 175.650 176.094 -0.102 0.000 1.042 129 V CA -0.780 61.441 62.300 -0.131 0.000 0.877 129 V CB 1.831 33.544 31.823 -0.183 0.000 0.996 129 V HN 0.601 nan 8.190 nan 0.000 0.425 130 R N 2.567 123.013 120.500 -0.091 0.000 2.686 130 R HA 0.474 4.816 4.340 0.002 0.000 0.283 130 R C -1.788 174.513 176.300 0.002 0.000 0.978 130 R CA -0.616 55.478 56.100 -0.011 0.000 0.897 130 R CB 2.564 32.948 30.300 0.139 0.000 1.192 130 R HN 0.654 nan 8.270 nan 0.000 0.457 131 W N 2.256 123.541 121.300 -0.025 0.000 2.433 131 W HA 0.452 5.113 4.660 0.002 0.000 0.315 131 W C -0.746 175.695 176.519 -0.130 0.000 1.087 131 W CA -0.419 56.948 57.345 0.036 0.000 1.205 131 W CB 1.152 30.614 29.460 0.003 0.000 1.288 131 W HN 0.351 nan 8.180 nan 0.000 0.504 132 F N 2.728 122.972 119.950 0.490 0.000 2.556 132 F HA 0.479 5.007 4.527 0.002 0.000 0.314 132 F C -0.039 175.878 175.800 0.194 0.000 1.106 132 F CA -1.296 56.860 58.000 0.259 0.000 0.911 132 F CB 2.056 41.147 39.000 0.153 0.000 1.190 132 F HN 0.121 nan 8.300 nan 0.000 0.448 133 R N 3.121 123.723 120.500 0.169 0.000 2.435 133 R HA 0.323 4.665 4.340 0.002 0.000 0.308 133 R C -0.617 175.626 176.300 -0.094 0.000 0.975 133 R CA -0.356 55.642 56.100 -0.170 0.000 0.867 133 R CB 0.394 30.513 30.300 -0.302 0.000 1.171 133 R HN 0.836 nan 8.270 nan 0.000 0.470 134 N N 3.246 121.886 118.700 -0.100 0.000 2.725 134 N HA -0.213 4.528 4.740 0.002 0.000 0.251 134 N C 0.599 176.128 175.510 0.030 0.000 1.031 134 N CA 1.494 54.516 53.050 -0.047 0.000 0.720 134 N CB -0.936 37.503 38.487 -0.080 0.000 0.930 134 N HN 1.118 nan 8.380 nan 0.000 0.543 135 G N -1.050 107.815 108.800 0.108 0.000 2.212 135 G HA2 -0.370 3.591 3.960 0.002 0.000 0.266 135 G HA3 -0.370 3.591 3.960 0.002 0.000 0.266 135 G C 0.023 175.083 174.900 0.266 0.000 0.978 135 G CA 1.003 46.203 45.100 0.166 0.000 0.632 135 G HN 0.524 nan 8.290 nan 0.000 0.537 136 K N 1.220 121.732 120.400 0.188 0.000 2.281 136 K HA 0.415 4.736 4.320 0.002 0.000 0.272 136 K C 0.231 176.835 176.600 0.007 0.000 1.048 136 K CA -0.529 55.821 56.287 0.106 0.000 0.898 136 K CB 1.655 34.177 32.500 0.037 0.000 1.128 136 K HN 0.405 nan 8.250 nan 0.000 0.460 137 E N 3.366 123.460 120.200 -0.177 0.000 2.452 137 E HA -0.076 4.275 4.350 0.002 0.000 0.261 137 E C -0.507 175.920 176.600 -0.289 0.000 0.987 137 E CA 0.150 56.166 56.400 -0.638 0.000 0.926 137 E CB 0.672 29.946 29.700 -0.711 0.000 0.934 137 E HN 0.350 nan 8.360 nan 0.000 0.452 138 E N 3.550 123.604 120.200 -0.242 0.000 2.231 138 E HA 0.136 4.487 4.350 0.002 0.000 0.277 138 E C -0.223 176.341 176.600 -0.060 0.000 0.999 138 E CA -0.113 56.240 56.400 -0.077 0.000 0.827 138 E CB 1.689 31.396 29.700 0.011 0.000 1.101 138 E HN 0.595 nan 8.360 nan 0.000 0.393 139 E N 0.231 120.412 120.200 -0.033 0.000 2.571 139 E HA 0.077 4.428 4.350 0.002 0.000 0.204 139 E C -0.199 176.400 176.600 -0.002 0.000 0.851 139 E CA 0.164 56.553 56.400 -0.018 0.000 1.358 139 E CB 0.565 30.248 29.700 -0.029 0.000 1.327 139 E HN 0.279 nan 8.360 nan 0.000 0.665 140 T N 0.082 114.631 114.554 -0.008 0.000 2.868 140 T HA 0.346 4.697 4.350 0.002 0.000 0.292 140 T C 0.892 175.587 174.700 -0.008 0.000 1.028 140 T CA 0.555 62.651 62.100 -0.006 0.000 1.059 140 T CB 0.965 69.828 68.868 -0.008 0.000 0.991 140 T HN 0.452 nan 8.240 nan 0.000 0.531 141 G N 1.746 110.541 108.800 -0.008 0.000 2.361 141 G HA2 -0.244 3.718 3.960 0.002 0.000 0.294 141 G HA3 -0.244 3.718 3.960 0.002 0.000 0.294 141 G C 0.086 174.977 174.900 -0.014 0.000 1.004 141 G CA 0.008 45.100 45.100 -0.014 0.000 0.870 141 G HN 0.728 nan 8.290 nan 0.000 0.510 142 I N 0.584 121.163 120.570 0.015 0.000 2.306 142 I HA 0.282 4.454 4.170 0.002 0.000 0.288 142 I C 0.503 176.655 176.117 0.058 0.000 1.036 142 I CA -0.859 60.475 61.300 0.057 0.000 1.221 142 I CB 1.388 39.461 38.000 0.121 0.000 1.385 142 I HN -0.128 nan 8.210 nan 0.000 0.472 143 V N 5.099 125.045 119.914 0.053 0.000 2.509 143 V HA 0.356 4.477 4.120 0.002 0.000 0.284 143 V C 0.260 176.394 176.094 0.066 0.000 1.047 143 V CA -0.302 62.025 62.300 0.046 0.000 0.952 143 V CB 1.586 33.425 31.823 0.027 0.000 0.988 143 V HN 0.768 nan 8.190 nan 0.000 0.469 144 S N 2.137 117.869 115.700 0.052 0.000 2.532 144 S HA 0.301 4.772 4.470 0.002 0.000 0.299 144 S C 0.763 175.391 174.600 0.046 0.000 1.105 144 S CA -0.035 58.196 58.200 0.053 0.000 1.018 144 S CB 1.936 65.163 63.200 0.046 0.000 1.021 144 S HN 0.862 nan 8.310 nan 0.000 0.483 145 T N 3.622 118.207 114.554 0.051 0.000 3.072 145 T HA 0.355 4.706 4.350 0.002 0.000 0.266 145 T C 0.997 175.729 174.700 0.055 0.000 1.127 145 T CA 1.659 63.790 62.100 0.051 0.000 1.107 145 T CB -1.201 67.702 68.868 0.059 0.000 0.910 145 T HN 1.674 nan 8.240 nan 0.000 0.513 146 G N 0.506 109.341 108.800 0.058 0.000 2.728 146 G HA2 -0.077 3.884 3.960 0.002 0.000 0.294 146 G HA3 -0.077 3.884 3.960 0.002 0.000 0.294 146 G C -1.012 173.943 174.900 0.091 0.000 1.342 146 G CA -0.400 44.736 45.100 0.061 0.000 0.866 146 G HN 0.502 nan 8.290 nan 0.000 0.534 147 L N -0.321 120.962 121.223 0.100 0.000 2.350 147 L HA 0.752 5.093 4.340 0.002 0.000 0.275 147 L C 0.421 177.394 176.870 0.173 0.000 1.099 147 L CA -0.582 54.352 54.840 0.157 0.000 0.808 147 L CB 1.587 43.717 42.059 0.119 0.000 1.149 147 L HN 0.760 nan 8.230 nan 0.000 0.442 148 V N 5.391 125.424 119.914 0.199 0.000 2.513 148 V HA 0.521 4.642 4.120 0.002 0.000 0.299 148 V C -0.167 175.936 176.094 0.015 0.000 1.035 148 V CA -0.808 61.554 62.300 0.103 0.000 0.889 148 V CB 1.786 33.642 31.823 0.057 0.000 0.988 148 V HN 0.774 nan 8.190 nan 0.000 0.440 149 R N 3.621 124.042 120.500 -0.132 0.000 2.247 149 R HA 0.328 4.669 4.340 0.002 0.000 0.329 149 R C 0.556 176.674 176.300 -0.302 0.000 1.014 149 R CA -0.364 55.476 56.100 -0.434 0.000 0.907 149 R CB 0.281 30.370 30.300 -0.351 0.000 1.146 149 R HN 0.719 nan 8.270 nan 0.000 0.499 150 N N 2.839 121.350 118.700 -0.315 0.000 2.520 150 N HA -0.064 4.677 4.740 0.002 0.000 0.185 150 N C 1.076 176.489 175.510 -0.162 0.000 1.068 150 N CA 1.293 54.233 53.050 -0.183 0.000 0.911 150 N CB 0.382 38.784 38.487 -0.142 0.000 0.961 150 N HN 0.940 nan 8.380 nan 0.000 0.446 151 G N 1.506 110.168 108.800 -0.230 0.000 2.225 151 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 151 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 151 G C 0.059 174.896 174.900 -0.106 0.000 0.988 151 G CA 0.556 45.552 45.100 -0.174 0.000 0.625 151 G HN 0.546 nan 8.290 nan 0.000 0.527 152 D N -1.501 118.859 120.400 -0.066 0.000 2.755 152 D HA 0.351 4.993 4.640 0.002 0.000 0.257 152 D C 0.368 176.778 176.300 0.183 0.000 1.291 152 D CA -1.268 52.775 54.000 0.071 0.000 0.836 152 D CB -0.847 39.972 40.800 0.031 0.000 1.059 152 D HN 0.616 nan 8.370 nan 0.000 0.486 153 W N -0.125 121.050 121.300 -0.208 0.000 5.447 153 W HA -0.154 4.508 4.660 0.003 0.000 0.421 153 W C -0.531 175.860 176.519 -0.214 0.000 1.665 153 W CA 0.316 57.491 57.345 -0.283 0.000 0.941 153 W CB -2.367 26.878 29.460 -0.357 0.000 2.889 153 W HN 0.067 nan 8.180 nan 0.000 1.320 154 T N 0.522 115.019 114.554 -0.095 0.000 3.225 154 T HA 0.528 4.879 4.350 0.002 0.000 0.356 154 T C -0.751 173.731 174.700 -0.363 0.000 1.460 154 T CA -0.811 61.249 62.100 -0.067 0.000 1.126 154 T CB 1.153 70.001 68.868 -0.034 0.000 1.321 154 T HN -0.111 nan 8.240 nan 0.000 0.478 155 F N 2.066 121.757 119.950 -0.431 0.000 2.557 155 F HA 0.788 5.316 4.527 0.001 0.000 0.336 155 F C 0.394 175.764 175.800 -0.717 0.000 1.058 155 F CA -0.557 57.031 58.000 -0.687 0.000 0.988 155 F CB 1.780 40.136 39.000 -1.074 0.000 1.275 155 F HN 0.567 nan 8.300 nan 0.000 0.488 156 Q N -0.266 119.483 119.800 -0.084 0.000 2.527 156 Q HA 0.621 4.962 4.340 0.002 0.000 0.280 156 Q C -1.700 174.486 176.000 0.309 0.000 0.977 156 Q CA -0.928 55.028 55.803 0.256 0.000 0.837 156 Q CB 2.378 31.201 28.738 0.143 0.000 1.454 156 Q HN 0.643 nan 8.270 nan 0.000 0.387 157 T N 1.184 115.938 114.554 0.333 0.000 2.843 157 T HA 0.673 5.024 4.350 0.002 0.000 0.302 157 T C -1.804 172.962 174.700 0.111 0.000 1.232 157 T CA -0.614 61.606 62.100 0.199 0.000 1.009 157 T CB 1.443 70.429 68.868 0.196 0.000 1.254 157 T HN 0.554 nan 8.240 nan 0.000 0.504 158 L N 2.696 123.963 121.223 0.073 0.000 2.410 158 L HA 0.735 5.076 4.340 0.002 0.000 0.270 158 L C -1.137 175.755 176.870 0.035 0.000 0.983 158 L CA -1.128 53.735 54.840 0.039 0.000 0.822 158 L CB 2.322 44.413 42.059 0.054 0.000 1.285 158 L HN 0.398 nan 8.230 nan 0.000 0.409 159 V N 3.757 123.685 119.914 0.024 0.000 2.380 159 V HA 0.399 4.520 4.120 0.002 0.000 0.286 159 V C 0.006 176.260 176.094 0.266 0.000 1.015 159 V CA -0.336 62.019 62.300 0.092 0.000 0.834 159 V CB 1.639 33.453 31.823 -0.016 0.000 1.009 159 V HN 0.718 nan 8.190 nan 0.000 0.428 160 M N 5.219 124.943 119.600 0.207 0.000 2.342 160 M HA 0.668 5.150 4.480 0.002 0.000 0.332 160 M C -0.774 175.577 176.300 0.084 0.000 1.166 160 M CA -0.312 55.081 55.300 0.156 0.000 1.086 160 M CB 1.589 34.208 32.600 0.031 0.000 1.541 160 M HN 0.525 nan 8.290 nan 0.000 0.462 161 L N 1.229 122.315 121.223 -0.229 0.000 2.470 161 L HA 0.511 4.852 4.340 0.002 0.000 0.268 161 L C -1.158 175.428 176.870 -0.473 0.000 0.964 161 L CA -0.135 54.367 54.840 -0.563 0.000 0.839 161 L CB 1.851 42.984 42.059 -1.543 0.000 1.276 161 L HN 0.759 nan 8.230 nan 0.000 0.403 162 E N 2.723 122.743 120.200 -0.300 0.000 2.214 162 E HA 0.786 5.137 4.350 0.002 0.000 0.274 162 E C -1.066 175.422 176.600 -0.185 0.000 0.977 162 E CA -0.056 56.219 56.400 -0.208 0.000 0.827 162 E CB 1.372 31.022 29.700 -0.083 0.000 1.130 162 E HN 0.835 nan 8.360 nan 0.000 0.394 163 T N -1.343 113.118 114.554 -0.156 0.000 2.647 163 T HA 0.309 4.660 4.350 0.002 0.000 0.302 163 T C -0.877 173.728 174.700 -0.160 0.000 1.389 163 T CA -0.691 61.340 62.100 -0.116 0.000 1.037 163 T CB 0.790 69.568 68.868 -0.151 0.000 1.755 163 T HN 0.145 nan 8.240 nan 0.000 0.467 164 V N 1.790 121.601 119.914 -0.173 0.000 2.462 164 V HA 0.379 4.500 4.120 0.002 0.000 0.257 164 V C -2.797 173.286 176.094 -0.018 0.000 0.944 164 V CA -1.555 60.597 62.300 -0.246 0.000 0.903 164 V CB 0.311 31.839 31.823 -0.491 0.000 1.128 164 V HN 0.698 nan 8.190 nan 0.000 0.486 165 P HA -0.057 nan 4.420 nan 0.000 0.252 165 P C -0.099 177.289 177.300 0.147 0.000 1.147 165 P CA 1.082 64.338 63.100 0.260 0.000 0.779 165 P CB 0.220 32.143 31.700 0.372 0.000 0.733 166 Q N 1.376 121.252 119.800 0.125 0.000 2.248 166 Q HA 0.382 4.723 4.340 0.002 0.000 0.263 166 Q C 0.253 176.270 176.000 0.029 0.000 1.007 166 Q CA -0.922 54.912 55.803 0.051 0.000 0.877 166 Q CB 1.552 30.305 28.738 0.024 0.000 1.315 166 Q HN 0.297 nan 8.270 nan 0.000 0.454 167 S N -0.214 115.489 115.700 0.005 0.000 2.552 167 S HA 0.251 4.722 4.470 0.002 0.000 0.289 167 S C 1.037 175.616 174.600 -0.036 0.000 1.304 167 S CA 1.272 59.459 58.200 -0.022 0.000 1.063 167 S CB -0.239 62.951 63.200 -0.017 0.000 0.848 167 S HN 0.892 nan 8.310 nan 0.000 0.499 168 G N 3.326 112.089 108.800 -0.063 0.000 2.199 168 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 168 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 168 G C -0.045 174.808 174.900 -0.077 0.000 0.982 168 G CA 0.302 45.363 45.100 -0.066 0.000 0.632 168 G HN 0.723 nan 8.290 nan 0.000 0.529 169 E N -0.425 119.731 120.200 -0.075 0.000 2.392 169 E HA 0.458 4.809 4.350 0.002 0.000 0.259 169 E C -0.146 176.382 176.600 -0.119 0.000 1.108 169 E CA 0.185 56.521 56.400 -0.107 0.000 0.916 169 E CB 1.505 31.166 29.700 -0.065 0.000 0.989 169 E HN 0.269 nan 8.360 nan 0.000 0.432 170 V N 3.000 122.817 119.914 -0.162 0.000 2.443 170 V HA 0.153 4.274 4.120 0.002 0.000 0.272 170 V C -1.257 174.833 176.094 -0.007 0.000 1.002 170 V CA -0.801 61.474 62.300 -0.042 0.000 0.840 170 V CB -0.181 31.628 31.823 -0.024 0.000 1.042 170 V HN 0.537 nan 8.190 nan 0.000 0.446 171 Y N 1.783 122.274 120.300 0.319 0.000 2.319 171 Y HA 0.569 5.120 4.550 0.002 0.000 0.328 171 Y C 1.051 177.231 175.900 0.466 0.000 1.133 171 Y CA 0.277 58.627 58.100 0.417 0.000 1.265 171 Y CB 1.488 40.226 38.460 0.462 0.000 1.218 171 Y HN 0.511 nan 8.280 nan 0.000 0.508 172 T N 2.793 117.712 114.554 0.609 0.000 2.928 172 T HA 0.215 4.566 4.350 0.002 0.000 0.296 172 T C -1.307 173.615 174.700 0.370 0.000 1.000 172 T CA -0.633 61.712 62.100 0.407 0.000 0.989 172 T CB 0.917 69.897 68.868 0.187 0.000 1.005 172 T HN 0.740 nan 8.240 nan 0.000 0.442 173 c N 4.413 123.043 118.600 0.049 0.000 2.265 173 c HA 0.524 5.096 4.570 0.002 0.000 0.332 173 c C 0.195 174.198 174.090 -0.144 0.000 1.248 173 c CA -0.325 55.815 56.329 -0.316 0.000 1.727 173 c CB -0.519 41.609 42.510 -0.636 0.000 2.348 173 c HN 0.886 nan 8.230 nan 0.000 0.519 174 Q N 4.655 124.423 119.800 -0.053 0.000 2.325 174 Q HA 0.636 4.977 4.340 0.002 0.000 0.262 174 Q C -1.321 174.633 176.000 -0.078 0.000 0.968 174 Q CA -0.341 55.432 55.803 -0.050 0.000 0.877 174 Q CB 1.599 30.339 28.738 0.003 0.000 1.253 174 Q HN 0.716 nan 8.270 nan 0.000 0.448 175 V N 3.407 123.258 119.914 -0.106 0.000 2.628 175 V HA 0.470 4.591 4.120 0.002 0.000 0.306 175 V C -0.678 175.367 176.094 -0.081 0.000 1.045 175 V CA -0.703 61.523 62.300 -0.123 0.000 0.905 175 V CB 2.012 33.726 31.823 -0.182 0.000 0.997 175 V HN 0.802 nan 8.190 nan 0.000 0.436 176 E N 2.487 122.647 120.200 -0.067 0.000 2.234 176 E HA 0.536 4.887 4.350 0.002 0.000 0.266 176 E C -1.495 175.102 176.600 -0.004 0.000 0.877 176 E CA -0.573 55.807 56.400 -0.033 0.000 0.758 176 E CB 1.641 31.323 29.700 -0.030 0.000 1.170 176 E HN 0.795 nan 8.360 nan 0.000 0.415 177 H N 3.564 122.576 119.070 -0.098 0.000 3.038 177 H HA 0.207 4.764 4.556 0.002 0.000 0.362 177 H C -2.398 172.906 175.328 -0.040 0.000 1.167 177 H CA -1.939 54.055 56.048 -0.090 0.000 1.197 177 H CB 2.267 31.948 29.762 -0.135 0.000 1.840 177 H HN 0.254 nan 8.280 nan 0.000 0.540 178 P HA -0.192 nan 4.420 nan 0.000 0.218 178 P C 1.235 178.510 177.300 -0.042 0.000 1.146 178 P CA 2.189 65.114 63.100 -0.290 0.000 0.820 178 P CB 0.146 31.614 31.700 -0.386 0.000 0.778 179 S N -2.147 113.683 115.700 0.217 0.000 2.607 179 S HA 0.047 4.518 4.470 0.002 0.000 0.224 179 S C 0.527 175.226 174.600 0.165 0.000 0.969 179 S CA 0.150 58.511 58.200 0.269 0.000 0.927 179 S CB -0.893 62.544 63.200 0.394 0.000 0.772 179 S HN 0.029 nan 8.310 nan 0.000 0.533 180 L N 1.334 122.634 121.223 0.127 0.000 2.365 180 L HA 0.460 4.801 4.340 0.002 0.000 0.273 180 L C 1.246 178.133 176.870 0.028 0.000 1.000 180 L CA -0.534 54.345 54.840 0.065 0.000 0.819 180 L CB 1.992 44.084 42.059 0.054 0.000 1.284 180 L HN 0.173 nan 8.230 nan 0.000 0.418 181 T N -3.508 111.057 114.554 0.018 0.000 3.054 181 T HA 0.121 4.472 4.350 0.002 0.000 0.259 181 T C 0.258 174.957 174.700 -0.002 0.000 1.092 181 T CA 0.317 62.421 62.100 0.006 0.000 1.121 181 T CB 0.086 68.957 68.868 0.006 0.000 0.912 181 T HN 0.496 nan 8.240 nan 0.000 0.489 182 D N 2.153 122.551 120.400 -0.003 0.000 2.879 182 D HA 0.379 5.020 4.640 0.002 0.000 0.236 182 D C -2.806 173.483 176.300 -0.018 0.000 1.171 182 D CA -1.594 52.398 54.000 -0.013 0.000 0.868 182 D CB 2.107 42.898 40.800 -0.015 0.000 1.598 182 D HN 0.104 nan 8.370 nan 0.000 0.497 183 P HA 0.011 nan 4.420 nan 0.000 0.266 183 P C -0.277 176.994 177.300 -0.048 0.000 1.193 183 P CA -0.237 62.840 63.100 -0.040 0.000 0.770 183 P CB 0.821 32.491 31.700 -0.049 0.000 0.836 184 V N 3.159 123.040 119.914 -0.056 0.000 2.439 184 V HA 0.353 4.474 4.120 0.002 0.000 0.282 184 V C 0.845 176.895 176.094 -0.073 0.000 1.039 184 V CA -0.031 62.234 62.300 -0.058 0.000 0.913 184 V CB 1.259 33.046 31.823 -0.061 0.000 0.983 184 V HN 0.840 nan 8.190 nan 0.000 0.460 185 T N 2.294 116.810 114.554 -0.064 0.000 2.863 185 T HA 0.811 5.162 4.350 0.002 0.000 0.285 185 T C -0.971 173.710 174.700 -0.032 0.000 1.009 185 T CA -0.731 61.328 62.100 -0.068 0.000 0.989 185 T CB 1.827 70.642 68.868 -0.088 0.000 1.004 185 T HN 0.299 nan 8.240 nan 0.000 0.455 186 V N 2.820 122.727 119.914 -0.011 0.000 2.569 186 V HA 0.425 4.546 4.120 0.002 0.000 0.301 186 V C -0.195 175.970 176.094 0.118 0.000 1.044 186 V CA -0.813 61.512 62.300 0.042 0.000 0.874 186 V CB 1.610 33.449 31.823 0.027 0.000 1.002 186 V HN 1.019 nan 8.190 nan 0.000 0.424 187 E N 2.695 122.984 120.200 0.149 0.000 2.302 187 E HA 0.618 4.969 4.350 0.002 0.000 0.255 187 E C -1.355 175.464 176.600 0.364 0.000 1.099 187 E CA -0.719 55.817 56.400 0.228 0.000 0.929 187 E CB 2.274 32.054 29.700 0.133 0.000 1.203 187 E HN 0.571 nan 8.360 nan 0.000 0.459 188 W N 0.869 122.277 121.300 0.180 0.000 3.707 188 W HA 0.251 4.912 4.660 0.002 0.000 0.294 188 W C -1.646 174.990 176.519 0.196 0.000 1.248 188 W CA -0.477 56.980 57.345 0.188 0.000 1.217 188 W CB 0.886 30.486 29.460 0.234 0.000 1.306 188 W HN 0.492 nan 8.180 nan 0.000 0.532 189 K N 3.572 123.477 120.400 -0.825 0.000 2.261 189 K HA 0.958 5.279 4.320 0.002 0.000 0.242 189 K C -0.291 175.590 176.600 -1.198 0.000 1.083 189 K CA -1.051 54.809 56.287 -0.712 0.000 0.880 189 K CB 1.343 33.636 32.500 -0.345 0.000 1.353 189 K HN 0.417 nan 8.250 nan 0.000 0.486 190 A N 0.000 122.458 122.820 -0.604 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.787 52.037 -0.416 0.000 0.836 190 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486