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 1x9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRLMPHYSK GKTAFLCVDL QEAFSKRIEN FANCVFVANR LARLHEVVPE DATA SEQUENCE NTKYIVTEHY PKGLGRIVPE ITLPKTAHLI EKTRFSCVVP QVEELLEDVD DATA SEQUENCE NAVVFGIEGH ACILQTVADL LDMNKRVFLP KDGLGSQKKT DFKAAIKLMS DATA SEQUENCE SWGPNCEITT SESILLQMTK DAMDPNFKRI SKLLKEEPPI PL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 S N 1.547 117.273 115.700 0.043 0.000 2.554 2 S HA 0.140 4.609 4.470 -0.001 0.000 0.290 2 S C 0.917 175.565 174.600 0.079 0.000 1.309 2 S CA 0.312 58.549 58.200 0.061 0.000 1.047 2 S CB 0.825 64.071 63.200 0.076 0.000 0.828 2 S HN 0.544 nan 8.310 nan 0.000 0.509 3 R N 0.719 121.272 120.500 0.090 0.000 2.342 3 R HA 0.399 4.738 4.340 -0.001 0.000 0.204 3 R C -0.003 176.388 176.300 0.151 0.000 0.882 3 R CA 0.244 56.404 56.100 0.099 0.000 1.041 3 R CB 0.257 30.597 30.300 0.067 0.000 1.188 3 R HN 0.520 nan 8.270 nan 0.000 0.598 4 L N -0.539 120.783 121.223 0.165 0.000 2.161 4 L HA 0.474 4.813 4.340 -0.001 0.000 0.248 4 L C -0.204 176.770 176.870 0.172 0.000 1.088 4 L CA -1.299 53.672 54.840 0.219 0.000 0.987 4 L CB 1.000 43.127 42.059 0.113 0.000 1.563 4 L HN -0.090 nan 8.230 nan 0.000 0.472 5 M N 2.856 122.386 119.600 -0.116 0.000 2.260 5 M HA 0.119 4.598 4.480 -0.001 0.000 0.348 5 M C -2.248 173.973 176.300 -0.131 0.000 1.342 5 M CA -1.185 53.865 55.300 -0.417 0.000 1.040 5 M CB 0.059 32.316 32.600 -0.570 0.000 1.810 5 M HN 0.157 nan 8.290 nan 0.000 0.453 6 P HA 0.045 nan 4.420 nan 0.000 0.276 6 P C -0.564 176.714 177.300 -0.038 0.000 1.252 6 P CA -0.327 62.762 63.100 -0.019 0.000 0.802 6 P CB 0.261 31.967 31.700 0.010 0.000 1.035 7 H N 1.463 120.479 119.070 -0.090 0.000 3.152 7 H HA -0.146 4.410 4.556 -0.001 0.000 0.319 7 H C 0.945 176.195 175.328 -0.131 0.000 0.994 7 H CA 0.700 56.647 56.048 -0.167 0.000 1.370 7 H CB 0.329 29.948 29.762 -0.239 0.000 1.322 7 H HN 0.515 nan 8.280 nan 0.000 0.590 8 Y N 2.261 122.140 120.300 -0.702 0.000 2.348 8 Y HA -0.247 4.303 4.550 -0.001 0.000 0.285 8 Y C 2.130 177.913 175.900 -0.195 0.000 1.173 8 Y CA 0.874 58.748 58.100 -0.376 0.000 1.263 8 Y CB -0.388 37.890 38.460 -0.303 0.000 0.974 8 Y HN 0.407 nan 8.280 nan 0.000 0.547 9 S N -0.344 115.322 115.700 -0.057 0.000 2.548 9 S HA 0.039 4.509 4.470 -0.001 0.000 0.215 9 S C 0.652 175.323 174.600 0.119 0.000 0.976 9 S CA -0.429 57.880 58.200 0.181 0.000 0.908 9 S CB -0.139 63.213 63.200 0.254 0.000 0.781 9 S HN 0.439 nan 8.310 nan 0.000 0.519 10 K N 1.904 122.352 120.400 0.080 0.000 2.250 10 K HA 0.473 4.793 4.320 -0.001 0.000 0.280 10 K C 0.808 177.430 176.600 0.037 0.000 1.098 10 K CA 0.484 56.804 56.287 0.054 0.000 0.916 10 K CB -0.296 32.233 32.500 0.048 0.000 1.209 10 K HN 0.426 nan 8.250 nan 0.000 0.461 11 G N 3.296 112.118 108.800 0.037 0.000 2.542 11 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.235 11 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.235 11 G C -1.204 173.706 174.900 0.017 0.000 1.286 11 G CA -0.551 44.564 45.100 0.024 0.000 0.904 11 G HN 0.557 nan 8.290 nan 0.000 0.577 12 K N -0.475 119.924 120.400 -0.002 0.000 2.435 12 K HA 0.705 5.024 4.320 -0.001 0.000 0.251 12 K C -1.237 175.325 176.600 -0.064 0.000 0.954 12 K CA -0.692 55.578 56.287 -0.028 0.000 0.820 12 K CB 2.370 34.854 32.500 -0.027 0.000 1.292 12 K HN 0.527 nan 8.250 nan 0.000 0.436 13 T N 0.975 115.445 114.554 -0.141 0.000 2.879 13 T HA 0.439 4.789 4.350 -0.001 0.000 0.290 13 T C -1.015 173.461 174.700 -0.374 0.000 0.993 13 T CA -0.646 61.311 62.100 -0.238 0.000 0.975 13 T CB 1.530 70.189 68.868 -0.348 0.000 0.981 13 T HN 0.657 nan 8.240 nan 0.000 0.439 14 A N 3.449 126.106 122.820 -0.272 0.000 2.289 14 A HA 0.738 5.057 4.320 -0.001 0.000 0.298 14 A C -0.404 177.018 177.584 -0.270 0.000 1.208 14 A CA -0.560 51.311 52.037 -0.276 0.000 0.845 14 A CB -0.097 18.817 19.000 -0.143 0.000 1.125 14 A HN 0.829 nan 8.150 nan 0.000 0.517 15 F N 2.439 122.355 119.950 -0.057 0.000 2.445 15 F HA 0.374 4.900 4.527 -0.001 0.000 0.359 15 F C 0.203 175.816 175.800 -0.313 0.000 1.101 15 F CA -0.495 57.464 58.000 -0.069 0.000 1.177 15 F CB 1.016 39.943 39.000 -0.121 0.000 1.110 15 F HN 0.365 nan 8.300 nan 0.000 0.522 16 L N 5.958 127.088 121.223 -0.156 0.000 2.316 16 L HA 0.397 4.737 4.340 -0.001 0.000 0.280 16 L C -0.972 175.287 176.870 -1.018 0.000 1.006 16 L CA -0.894 53.687 54.840 -0.431 0.000 0.836 16 L CB 1.048 42.963 42.059 -0.240 0.000 1.221 16 L HN 0.757 nan 8.230 nan 0.000 0.418 17 C N 6.266 125.047 119.300 -0.865 0.000 2.203 17 C HA 0.632 5.092 4.460 -0.001 0.000 0.325 17 C C -0.028 174.703 174.990 -0.431 0.000 1.156 17 C CA -0.686 57.777 59.018 -0.925 0.000 1.597 17 C CB -0.099 27.469 27.740 -0.288 0.000 2.148 17 C HN 0.689 nan 8.230 nan 0.000 0.472 18 V N 7.486 127.146 119.914 -0.423 0.000 2.333 18 V HA 0.450 4.570 4.120 -0.001 0.000 0.274 18 V C 0.130 176.149 176.094 -0.125 0.000 1.028 18 V CA 0.140 62.312 62.300 -0.214 0.000 0.851 18 V CB 0.684 32.394 31.823 -0.189 0.000 1.000 18 V HN 0.993 nan 8.190 nan 0.000 0.456 19 D N 3.512 123.888 120.400 -0.039 0.000 2.811 19 D HA -0.215 4.424 4.640 -0.001 0.000 0.231 19 D C 0.262 176.594 176.300 0.054 0.000 1.157 19 D CA 1.287 55.298 54.000 0.019 0.000 0.716 19 D CB -1.308 39.457 40.800 -0.059 0.000 1.077 19 D HN 0.635 nan 8.370 nan 0.000 0.428 20 L N 0.642 121.916 121.223 0.085 0.000 2.388 20 L HA 0.045 4.384 4.340 -0.001 0.000 0.252 20 L C 1.186 178.305 176.870 0.415 0.000 1.357 20 L CA 0.424 55.383 54.840 0.198 0.000 1.214 20 L CB -0.378 41.681 42.059 0.001 0.000 1.392 20 L HN 0.016 nan 8.230 nan 0.000 0.432 21 Q N -0.330 119.774 119.800 0.506 0.000 2.333 21 Q HA 0.202 4.542 4.340 -0.001 0.000 0.266 21 Q C 0.466 176.661 176.000 0.325 0.000 1.053 21 Q CA -0.814 55.230 55.803 0.403 0.000 0.890 21 Q CB 1.434 30.397 28.738 0.375 0.000 1.337 21 Q HN 0.091 nan 8.270 nan 0.000 0.474 22 E N 1.047 121.341 120.200 0.157 0.000 2.106 22 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 22 E C 1.682 178.235 176.600 -0.078 0.000 0.984 22 E CA 1.730 58.144 56.400 0.022 0.000 0.806 22 E CB -0.327 29.384 29.700 0.018 0.000 0.750 22 E HN 0.708 nan 8.360 nan 0.000 0.458 23 A N -0.486 122.267 122.820 -0.111 0.000 1.986 23 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 23 A C 2.013 179.373 177.584 -0.374 0.000 1.171 23 A CA 1.602 53.462 52.037 -0.295 0.000 0.640 23 A CB -0.854 17.865 19.000 -0.468 0.000 0.811 23 A HN 0.391 nan 8.150 nan 0.000 0.451 24 F N 0.535 120.418 119.950 -0.112 0.000 2.473 24 F HA -0.062 4.465 4.527 -0.001 0.000 0.294 24 F C 2.723 178.229 175.800 -0.489 0.000 1.103 24 F CA 0.859 58.769 58.000 -0.151 0.000 1.442 24 F CB -0.194 38.836 39.000 0.051 0.000 1.097 24 F HN 0.292 nan 8.300 nan 0.000 0.547 25 S N 0.327 115.567 115.700 -0.767 0.000 2.409 25 S HA -0.272 4.197 4.470 -0.001 0.000 0.237 25 S C 1.725 175.955 174.600 -0.616 0.000 1.060 25 S CA 1.433 58.763 58.200 -1.450 0.000 1.052 25 S CB -0.396 62.327 63.200 -0.795 0.000 0.871 25 S HN 0.285 nan 8.310 nan 0.000 0.465 26 K N 0.892 121.114 120.400 -0.296 0.000 2.334 26 K HA 0.226 4.546 4.320 -0.001 0.000 0.195 26 K C 1.975 178.541 176.600 -0.056 0.000 1.045 26 K CA 0.266 56.474 56.287 -0.131 0.000 1.004 26 K CB -0.123 32.318 32.500 -0.099 0.000 0.837 26 K HN 0.499 nan 8.250 nan 0.000 0.510 27 R N 0.327 120.808 120.500 -0.032 0.000 2.275 27 R HA 0.223 4.563 4.340 -0.001 0.000 0.199 27 R C 0.371 176.725 176.300 0.090 0.000 0.989 27 R CA 0.368 56.493 56.100 0.042 0.000 1.016 27 R CB 0.143 30.488 30.300 0.076 0.000 0.918 27 R HN 0.031 nan 8.270 nan 0.000 0.473 28 I N 0.391 121.027 120.570 0.111 0.000 2.447 28 I HA 0.063 4.233 4.170 -0.001 0.000 0.287 28 I C 1.181 177.367 176.117 0.115 0.000 1.023 28 I CA -0.445 60.937 61.300 0.136 0.000 1.083 28 I CB 2.418 40.559 38.000 0.235 0.000 1.245 28 I HN -0.066 nan 8.210 nan 0.000 0.434 29 E N 5.112 125.340 120.200 0.046 0.000 2.049 29 E HA -0.262 4.087 4.350 -0.001 0.000 0.198 29 E C 1.277 177.903 176.600 0.044 0.000 1.007 29 E CA 1.903 58.319 56.400 0.026 0.000 0.809 29 E CB 0.121 29.811 29.700 -0.017 0.000 0.749 29 E HN 0.751 nan 8.360 nan 0.000 0.450 30 N N 0.389 119.097 118.700 0.013 0.000 2.346 30 N HA -0.084 4.655 4.740 -0.001 0.000 0.225 30 N C 0.870 176.425 175.510 0.075 0.000 1.144 30 N CA -0.096 52.962 53.050 0.014 0.000 0.837 30 N CB -0.492 37.960 38.487 -0.059 0.000 1.069 30 N HN 0.215 nan 8.380 nan 0.000 0.487 31 F N 1.560 121.515 119.950 0.008 0.000 2.192 31 F HA -0.126 4.400 4.527 -0.001 0.000 0.301 31 F C 2.174 178.011 175.800 0.062 0.000 1.079 31 F CA 1.516 59.542 58.000 0.043 0.000 1.303 31 F CB -0.012 39.027 39.000 0.065 0.000 1.024 31 F HN 0.261 nan 8.300 nan 0.000 0.494 32 A N -0.050 122.885 122.820 0.192 0.000 1.929 32 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 32 A C 1.962 179.584 177.584 0.063 0.000 1.176 32 A CA 1.582 53.699 52.037 0.133 0.000 0.628 32 A CB -0.788 18.296 19.000 0.139 0.000 0.816 32 A HN 0.435 nan 8.150 nan 0.000 0.444 33 N N -0.013 118.708 118.700 0.034 0.000 2.166 33 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 33 N C 1.553 177.104 175.510 0.070 0.000 1.019 33 N CA 1.538 54.617 53.050 0.047 0.000 0.856 33 N CB -0.821 37.663 38.487 -0.004 0.000 0.993 33 N HN 0.534 nan 8.380 nan 0.000 0.426 34 C N -0.510 118.768 119.300 -0.037 0.000 2.413 34 C HA -0.022 4.437 4.460 -0.001 0.000 0.276 34 C C 2.719 177.661 174.990 -0.080 0.000 1.248 34 C CA 0.329 59.300 59.018 -0.078 0.000 1.742 34 C CB -0.968 26.633 27.740 -0.231 0.000 2.017 34 C HN 0.234 nan 8.230 nan 0.000 0.481 35 V N 0.396 120.223 119.914 -0.145 0.000 2.343 35 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 35 V C 2.075 178.181 176.094 0.020 0.000 1.051 35 V CA 2.307 64.567 62.300 -0.066 0.000 1.036 35 V CB -0.858 30.948 31.823 -0.027 0.000 0.654 35 V HN 0.555 nan 8.190 nan 0.000 0.451 36 F N 0.604 120.513 119.950 -0.068 0.000 2.126 36 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 36 F C 2.151 177.892 175.800 -0.098 0.000 1.096 36 F CA 1.814 59.776 58.000 -0.064 0.000 1.255 36 F CB -0.225 38.743 39.000 -0.053 0.000 0.997 36 F HN -0.035 nan 8.300 nan 0.000 0.479 37 V N 0.297 120.156 119.914 -0.092 0.000 2.453 37 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 37 V C 2.723 178.552 176.094 -0.442 0.000 1.048 37 V CA 1.437 63.578 62.300 -0.265 0.000 1.049 37 V CB -1.284 30.464 31.823 -0.124 0.000 0.672 37 V HN 0.476 nan 8.190 nan 0.000 0.457 38 A N 0.725 123.411 122.820 -0.224 0.000 1.883 38 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 38 A C 2.090 179.634 177.584 -0.067 0.000 1.186 38 A CA 2.218 54.246 52.037 -0.016 0.000 0.624 38 A CB -0.712 18.425 19.000 0.229 0.000 0.822 38 A HN 0.596 nan 8.150 nan 0.000 0.444 39 N N -0.458 118.144 118.700 -0.163 0.000 2.043 39 N HA -0.196 4.544 4.740 -0.001 0.000 0.193 39 N C 1.896 177.204 175.510 -0.337 0.000 1.037 39 N CA 1.605 54.520 53.050 -0.226 0.000 0.851 39 N CB -0.566 37.784 38.487 -0.229 0.000 1.027 39 N HN 0.642 nan 8.380 nan 0.000 0.422 40 R N 0.800 120.984 120.500 -0.526 0.000 2.112 40 R HA -0.102 4.237 4.340 -0.001 0.000 0.242 40 R C 1.769 177.820 176.300 -0.416 0.000 1.137 40 R CA 1.246 57.036 56.100 -0.518 0.000 0.944 40 R CB -0.219 29.711 30.300 -0.617 0.000 0.857 40 R HN 0.109 nan 8.270 nan 0.000 0.435 41 L N 0.331 121.256 121.223 -0.496 0.000 2.376 41 L HA -0.013 4.327 4.340 -0.001 0.000 0.219 41 L C 2.384 179.071 176.870 -0.304 0.000 1.133 41 L CA 1.511 55.964 54.840 -0.645 0.000 0.816 41 L CB -1.290 40.163 42.059 -1.010 0.000 0.933 41 L HN 0.389 nan 8.230 nan 0.000 0.449 42 A N -0.202 122.532 122.820 -0.143 0.000 1.855 42 A HA -0.119 4.200 4.320 -0.001 0.000 0.213 42 A C 2.329 179.820 177.584 -0.155 0.000 1.195 42 A CA 0.639 52.538 52.037 -0.230 0.000 0.610 42 A CB -0.204 18.590 19.000 -0.343 0.000 0.837 42 A HN 0.213 nan 8.150 nan 0.000 0.444 43 R N -0.591 119.800 120.500 -0.181 0.000 2.096 43 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 43 R C 2.002 178.223 176.300 -0.132 0.000 1.127 43 R CA 1.255 57.262 56.100 -0.156 0.000 0.968 43 R CB -1.415 28.783 30.300 -0.170 0.000 0.861 43 R HN 0.510 nan 8.270 nan 0.000 0.440 44 L N 0.808 121.940 121.223 -0.150 0.000 2.012 44 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 44 L C 2.486 179.372 176.870 0.026 0.000 1.073 44 L CA 2.239 57.014 54.840 -0.109 0.000 0.748 44 L CB -0.828 41.117 42.059 -0.190 0.000 0.891 44 L HN 0.295 nan 8.230 nan 0.000 0.431 45 H N -0.646 118.462 119.070 0.064 0.000 2.389 45 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 45 H C 1.973 177.354 175.328 0.088 0.000 1.081 45 H CA 2.065 58.283 56.048 0.283 0.000 1.345 45 H CB -0.153 29.940 29.762 0.551 0.000 1.393 45 H HN 0.547 nan 8.280 nan 0.000 0.520 46 E N -0.023 119.999 120.200 -0.297 0.000 2.118 46 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 46 E C 2.367 178.834 176.600 -0.223 0.000 0.992 46 E CA 1.303 57.512 56.400 -0.319 0.000 0.804 46 E CB 0.024 29.607 29.700 -0.195 0.000 0.741 46 E HN 0.334 nan 8.360 nan 0.000 0.458 47 V N 0.625 120.438 119.914 -0.169 0.000 2.332 47 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 47 V C 1.238 177.211 176.094 -0.202 0.000 1.055 47 V CA 1.199 63.401 62.300 -0.164 0.000 1.038 47 V CB -0.014 31.716 31.823 -0.156 0.000 0.651 47 V HN 0.065 nan 8.190 nan 0.000 0.450 48 V N 0.826 120.618 119.914 -0.203 0.000 2.468 48 V HA 0.248 4.368 4.120 -0.001 0.000 0.256 48 V C -1.991 174.042 176.094 -0.102 0.000 0.998 48 V CA -0.586 61.580 62.300 -0.222 0.000 1.114 48 V CB 0.806 32.358 31.823 -0.451 0.000 1.378 48 V HN 0.426 nan 8.190 nan 0.000 0.573 49 P HA 0.039 nan 4.420 nan 0.000 0.235 49 P C 0.962 178.286 177.300 0.041 0.000 1.177 49 P CA 0.598 63.643 63.100 -0.093 0.000 0.785 49 P CB 0.413 31.988 31.700 -0.208 0.000 0.885 50 E N -0.753 119.458 120.200 0.019 0.000 2.511 50 E HA -0.000 4.349 4.350 -0.001 0.000 0.196 50 E C 1.260 177.893 176.600 0.055 0.000 1.066 50 E CA 0.546 56.972 56.400 0.043 0.000 0.871 50 E CB -0.847 28.874 29.700 0.036 0.000 0.863 50 E HN 0.301 nan 8.360 nan 0.000 0.520 51 N N 0.141 118.875 118.700 0.056 0.000 2.166 51 N HA 0.046 4.785 4.740 -0.001 0.000 0.213 51 N C -0.407 175.114 175.510 0.018 0.000 1.222 51 N CA 0.609 53.689 53.050 0.050 0.000 0.900 51 N CB 1.211 39.744 38.487 0.077 0.000 1.055 51 N HN 0.216 nan 8.380 nan 0.000 0.515 52 T N -1.229 113.367 114.554 0.069 0.000 2.991 52 T HA 0.467 4.817 4.350 -0.001 0.000 0.303 52 T C -0.672 174.105 174.700 0.129 0.000 1.015 52 T CA -0.804 61.297 62.100 0.002 0.000 1.007 52 T CB 2.444 71.311 68.868 -0.001 0.000 1.034 52 T HN -0.171 nan 8.240 nan 0.000 0.446 53 K N 1.893 122.255 120.400 -0.064 0.000 2.087 53 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 53 K C -1.425 175.082 176.600 -0.155 0.000 0.988 53 K CA -0.936 55.324 56.287 -0.045 0.000 0.915 53 K CB 1.374 33.854 32.500 -0.032 0.000 1.043 53 K HN 0.693 nan 8.250 nan 0.000 0.457 54 Y N 1.259 121.423 120.300 -0.226 0.000 2.391 54 Y HA 0.471 5.021 4.550 -0.001 0.000 0.341 54 Y C -1.199 174.747 175.900 0.076 0.000 0.965 54 Y CA -0.853 57.197 58.100 -0.084 0.000 1.067 54 Y CB 1.081 39.398 38.460 -0.239 0.000 1.199 54 Y HN 0.411 nan 8.280 nan 0.000 0.450 55 I N 6.632 127.188 120.570 -0.024 0.000 2.533 55 I HA 0.463 4.632 4.170 -0.001 0.000 0.290 55 I C -1.351 174.750 176.117 -0.026 0.000 1.056 55 I CA -1.112 60.214 61.300 0.043 0.000 1.057 55 I CB 2.036 40.020 38.000 -0.028 0.000 1.240 55 I HN 0.248 nan 8.210 nan 0.000 0.423 56 V N 3.931 123.891 119.914 0.078 0.000 2.487 56 V HA 0.469 4.588 4.120 -0.001 0.000 0.298 56 V C 0.124 176.244 176.094 0.042 0.000 1.028 56 V CA -0.528 61.809 62.300 0.061 0.000 0.860 56 V CB 1.977 33.884 31.823 0.141 0.000 0.991 56 V HN 0.857 nan 8.190 nan 0.000 0.427 57 T N 1.584 116.145 114.554 0.012 0.000 2.824 57 T HA 0.704 5.053 4.350 -0.001 0.000 0.280 57 T C -0.610 174.138 174.700 0.079 0.000 0.995 57 T CA -0.791 61.335 62.100 0.044 0.000 1.009 57 T CB 1.619 70.508 68.868 0.035 0.000 0.955 57 T HN 0.686 nan 8.240 nan 0.000 0.452 58 E N 1.695 121.957 120.200 0.103 0.000 2.187 58 E HA 0.295 4.645 4.350 -0.001 0.000 0.268 58 E C -1.168 175.540 176.600 0.179 0.000 0.896 58 E CA -0.884 55.602 56.400 0.144 0.000 0.766 58 E CB 1.631 31.398 29.700 0.112 0.000 1.142 58 E HN 0.799 nan 8.360 nan 0.000 0.408 59 H N 1.588 120.751 119.070 0.155 0.000 2.467 59 H HA 0.082 4.638 4.556 -0.001 0.000 0.326 59 H C -0.808 174.678 175.328 0.264 0.000 1.094 59 H CA -0.548 55.621 56.048 0.202 0.000 1.253 59 H CB 0.395 30.302 29.762 0.241 0.000 1.439 59 H HN 0.664 nan 8.280 nan 0.000 0.479 60 Y N 5.163 125.300 120.300 -0.272 0.000 3.003 60 Y HA -0.260 4.289 4.550 -0.001 0.000 0.211 60 Y C -1.763 174.147 175.900 0.018 0.000 1.192 60 Y CA -0.434 57.593 58.100 -0.121 0.000 0.795 60 Y CB -0.471 37.922 38.460 -0.113 0.000 1.172 60 Y HN 0.756 nan 8.280 nan 0.000 0.420 61 P HA -0.251 nan 4.420 nan 0.000 0.213 61 P C 1.520 178.727 177.300 -0.155 0.000 1.170 61 P CA 2.197 65.259 63.100 -0.063 0.000 0.902 61 P CB 0.130 31.805 31.700 -0.042 0.000 0.789 62 K N 0.551 120.785 120.400 -0.276 0.000 2.032 62 K HA -0.070 4.249 4.320 -0.001 0.000 0.209 62 K C 1.377 177.824 176.600 -0.255 0.000 1.048 62 K CA 1.695 57.834 56.287 -0.246 0.000 0.927 62 K CB -1.405 30.947 32.500 -0.246 0.000 0.712 62 K HN 0.108 nan 8.250 nan 0.000 0.441 63 G N 1.156 109.659 108.800 -0.495 0.000 2.852 63 G HA2 0.350 4.310 3.960 -0.001 0.000 0.280 63 G HA3 0.350 4.310 3.960 -0.001 0.000 0.280 63 G C -0.963 173.964 174.900 0.045 0.000 0.731 63 G CA -0.310 44.699 45.100 -0.151 0.000 2.037 63 G HN 0.352 nan 8.290 nan 0.000 0.560 64 L N -0.590 120.632 121.223 -0.002 0.000 3.272 64 L HA 0.004 4.344 4.340 -0.001 0.000 0.701 64 L C 0.594 177.475 176.870 0.017 0.000 1.155 64 L CA 1.242 56.081 54.840 -0.003 0.000 1.249 64 L CB -1.569 40.480 42.059 -0.016 0.000 1.796 64 L HN 1.471 nan 8.230 nan 0.000 0.896 65 G N 0.808 109.617 108.800 0.014 0.000 2.944 65 G HA2 0.266 4.225 3.960 -0.001 0.000 0.471 65 G HA3 0.266 4.225 3.960 -0.001 0.000 0.471 65 G C -0.834 174.109 174.900 0.073 0.000 1.388 65 G CA -0.577 44.559 45.100 0.060 0.000 1.087 65 G HN 0.484 nan 8.290 nan 0.000 0.596 66 R N 1.702 122.243 120.500 0.067 0.000 2.674 66 R HA 0.665 5.004 4.340 -0.001 0.000 0.266 66 R C 0.936 177.306 176.300 0.117 0.000 1.016 66 R CA -1.093 55.053 56.100 0.077 0.000 1.062 66 R CB 1.056 31.384 30.300 0.047 0.000 1.142 66 R HN 0.525 nan 8.270 nan 0.000 0.517 67 I N 4.839 125.481 120.570 0.120 0.000 2.577 67 I HA -0.021 4.149 4.170 -0.001 0.000 0.299 67 I C -0.382 175.826 176.117 0.152 0.000 1.157 67 I CA 0.261 61.651 61.300 0.150 0.000 1.418 67 I CB -0.078 38.001 38.000 0.131 0.000 1.467 67 I HN 0.407 nan 8.210 nan 0.000 0.624 68 V N 11.171 131.204 119.914 0.198 0.000 3.182 68 V HA -0.180 3.939 4.120 -0.001 0.000 0.271 68 V C -0.875 175.305 176.094 0.144 0.000 1.563 68 V CA -0.051 62.369 62.300 0.199 0.000 1.521 68 V CB -0.159 31.872 31.823 0.346 0.000 0.820 68 V HN 0.702 nan 8.190 nan 0.000 0.434 69 P HA -0.187 nan 4.420 nan 0.000 0.215 69 P C 1.455 178.799 177.300 0.073 0.000 1.153 69 P CA 1.413 64.559 63.100 0.075 0.000 0.853 69 P CB 0.273 32.008 31.700 0.059 0.000 0.788 70 E N 0.407 120.661 120.200 0.091 0.000 2.393 70 E HA -0.126 4.224 4.350 -0.001 0.000 0.201 70 E C 0.442 177.082 176.600 0.066 0.000 1.025 70 E CA 0.417 56.866 56.400 0.081 0.000 0.856 70 E CB -1.217 28.545 29.700 0.104 0.000 0.771 70 E HN 0.289 nan 8.360 nan 0.000 0.526 71 I N 1.946 122.561 120.570 0.075 0.000 2.301 71 I HA 0.089 4.258 4.170 -0.001 0.000 0.292 71 I C -0.200 175.933 176.117 0.026 0.000 1.046 71 I CA -0.269 61.062 61.300 0.053 0.000 1.282 71 I CB 1.157 39.209 38.000 0.087 0.000 1.409 71 I HN -0.080 nan 8.210 nan 0.000 0.484 72 T N 5.753 120.301 114.554 -0.011 0.000 3.176 72 T HA 0.301 4.650 4.350 -0.001 0.000 0.301 72 T C 0.308 174.960 174.700 -0.080 0.000 1.115 72 T CA -0.892 61.187 62.100 -0.035 0.000 1.027 72 T CB -0.278 68.566 68.868 -0.040 0.000 1.063 72 T HN 0.117 nan 8.240 nan 0.000 0.669 73 L N 3.726 124.908 121.223 -0.067 0.000 2.554 73 L HA 0.165 4.505 4.340 -0.001 0.000 0.293 73 L C -1.696 175.080 176.870 -0.156 0.000 1.252 73 L CA -1.388 53.376 54.840 -0.127 0.000 0.862 73 L CB -0.968 41.069 42.059 -0.036 0.000 1.113 73 L HN 0.392 nan 8.230 nan 0.000 0.510 74 P HA 0.167 nan 4.420 nan 0.000 0.274 74 P C 0.369 177.634 177.300 -0.057 0.000 1.231 74 P CA -0.522 62.504 63.100 -0.122 0.000 0.790 74 P CB 0.567 32.239 31.700 -0.047 0.000 0.951 75 K N 0.481 120.859 120.400 -0.036 0.000 2.209 75 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 75 K C 1.519 178.101 176.600 -0.030 0.000 1.048 75 K CA 1.702 57.970 56.287 -0.031 0.000 0.940 75 K CB -1.494 30.989 32.500 -0.029 0.000 0.729 75 K HN 0.610 nan 8.250 nan 0.000 0.451 76 T N -0.511 114.051 114.554 0.013 0.000 3.163 76 T HA 0.195 4.544 4.350 -0.001 0.000 0.260 76 T C 0.947 175.577 174.700 -0.116 0.000 1.156 76 T CA 0.186 62.291 62.100 0.007 0.000 1.072 76 T CB -0.225 68.751 68.868 0.180 0.000 0.937 76 T HN 0.155 nan 8.240 nan 0.000 0.528 77 A N 2.325 125.112 122.820 -0.055 0.000 2.540 77 A HA 0.149 4.468 4.320 -0.001 0.000 0.239 77 A C 0.132 177.631 177.584 -0.142 0.000 1.061 77 A CA -0.113 51.925 52.037 0.002 0.000 0.758 77 A CB -0.218 18.830 19.000 0.080 0.000 0.991 77 A HN 0.647 nan 8.150 nan 0.000 0.502 78 H N 3.131 122.262 119.070 0.102 0.000 2.746 78 H HA 0.240 4.796 4.556 -0.001 0.000 0.269 78 H C -0.523 174.841 175.328 0.060 0.000 1.248 78 H CA -0.597 55.489 56.048 0.063 0.000 1.258 78 H CB 0.655 30.441 29.762 0.040 0.000 1.441 78 H HN 0.528 nan 8.280 nan 0.000 0.508 79 L N 5.919 127.212 121.223 0.118 0.000 2.290 79 L HA 0.317 4.656 4.340 -0.001 0.000 0.284 79 L C -0.282 176.636 176.870 0.080 0.000 1.078 79 L CA -0.274 54.624 54.840 0.096 0.000 0.815 79 L CB 0.254 42.356 42.059 0.072 0.000 1.162 79 L HN 0.536 nan 8.230 nan 0.000 0.435 80 I N 3.016 123.628 120.570 0.071 0.000 3.074 80 I HA 0.622 4.792 4.170 -0.001 0.000 0.310 80 I C -1.413 174.734 176.117 0.050 0.000 1.153 80 I CA -0.495 60.838 61.300 0.055 0.000 0.993 80 I CB 2.647 40.677 38.000 0.050 0.000 1.237 80 I HN 0.771 nan 8.210 nan 0.000 0.443 81 E N 2.884 123.107 120.200 0.038 0.000 2.317 81 E HA 0.637 4.986 4.350 -0.001 0.000 0.270 81 E C -1.514 175.100 176.600 0.022 0.000 0.885 81 E CA -0.725 55.696 56.400 0.034 0.000 0.760 81 E CB 2.615 32.325 29.700 0.017 0.000 1.227 81 E HN 0.613 nan 8.360 nan 0.000 0.434 82 K N -1.305 119.103 120.400 0.013 0.000 2.614 82 K HA 0.412 4.731 4.320 -0.001 0.000 0.293 82 K C -0.077 176.439 176.600 -0.140 0.000 1.045 82 K CA -0.758 55.517 56.287 -0.020 0.000 0.880 82 K CB 0.348 32.861 32.500 0.022 0.000 1.552 82 K HN 0.469 nan 8.250 nan 0.000 0.404 83 T N -3.661 110.802 114.554 -0.151 0.000 2.954 83 T HA 0.211 4.560 4.350 -0.001 0.000 0.252 83 T C 0.506 175.103 174.700 -0.171 0.000 0.983 83 T CA -0.091 61.832 62.100 -0.295 0.000 0.941 83 T CB -0.053 68.695 68.868 -0.201 0.000 1.141 83 T HN 0.535 nan 8.240 nan 0.000 0.500 84 R N 0.764 121.197 120.500 -0.112 0.000 2.537 84 R HA 0.130 4.469 4.340 -0.001 0.000 0.281 84 R C 0.270 176.598 176.300 0.047 0.000 0.988 84 R CA 0.062 56.090 56.100 -0.121 0.000 1.077 84 R CB -0.153 30.118 30.300 -0.048 0.000 0.932 84 R HN 0.344 nan 8.270 nan 0.000 0.409 85 F N 1.289 121.320 119.950 0.135 0.000 2.146 85 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 85 F C 1.727 177.532 175.800 0.008 0.000 1.096 85 F CA 0.638 58.665 58.000 0.045 0.000 1.275 85 F CB -0.152 38.841 39.000 -0.012 0.000 1.008 85 F HN 0.476 nan 8.300 nan 0.000 0.480 86 S N -0.362 115.446 115.700 0.179 0.000 2.549 86 S HA 0.015 4.484 4.470 -0.001 0.000 0.279 86 S C 1.128 175.768 174.600 0.066 0.000 1.321 86 S CA -0.877 57.379 58.200 0.093 0.000 1.054 86 S CB 0.855 64.093 63.200 0.062 0.000 0.899 86 S HN 0.317 nan 8.310 nan 0.000 0.497 87 C N 3.981 123.305 119.300 0.040 0.000 2.401 87 C HA -0.024 4.436 4.460 -0.001 0.000 0.286 87 C C 1.156 176.148 174.990 0.005 0.000 1.332 87 C CA 0.065 59.093 59.018 0.018 0.000 1.795 87 C CB -1.360 26.370 27.740 -0.017 0.000 1.922 87 C HN 0.705 nan 8.230 nan 0.000 0.520 88 V N 3.273 123.188 119.914 0.002 0.000 2.242 88 V HA 0.194 4.314 4.120 -0.001 0.000 0.242 88 V C 0.339 176.428 176.094 -0.008 0.000 1.240 88 V CA 0.244 62.538 62.300 -0.009 0.000 1.211 88 V CB -1.043 30.771 31.823 -0.015 0.000 1.338 88 V HN 0.388 nan 8.190 nan 0.000 0.499 89 V N 2.715 122.625 119.914 -0.007 0.000 2.994 89 V HA 0.569 4.689 4.120 -0.001 0.000 0.318 89 V C -1.570 174.516 176.094 -0.013 0.000 1.085 89 V CA -2.216 60.078 62.300 -0.009 0.000 0.998 89 V CB 1.532 33.354 31.823 -0.002 0.000 1.063 89 V HN 0.360 nan 8.190 nan 0.000 0.447 90 P HA -0.243 nan 4.420 nan 0.000 0.219 90 P C 1.768 179.059 177.300 -0.014 0.000 1.158 90 P CA 2.086 65.178 63.100 -0.014 0.000 0.895 90 P CB 0.104 31.797 31.700 -0.011 0.000 0.792 91 Q N -0.882 118.913 119.800 -0.009 0.000 2.061 91 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 91 Q C 2.021 178.006 176.000 -0.024 0.000 0.984 91 Q CA 2.191 57.989 55.803 -0.008 0.000 0.846 91 Q CB -0.604 28.138 28.738 0.006 0.000 0.902 91 Q HN 0.206 nan 8.270 nan 0.000 0.421 92 V N -1.427 118.471 119.914 -0.025 0.000 2.548 92 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 92 V C 1.674 177.738 176.094 -0.050 0.000 1.055 92 V CA 1.482 63.756 62.300 -0.043 0.000 1.065 92 V CB -0.744 31.058 31.823 -0.035 0.000 0.681 92 V HN 0.255 nan 8.190 nan 0.000 0.462 93 E N 1.939 122.117 120.200 -0.037 0.000 2.038 93 E HA -0.286 4.064 4.350 -0.001 0.000 0.195 93 E C 2.231 178.807 176.600 -0.041 0.000 1.000 93 E CA 1.992 58.370 56.400 -0.036 0.000 0.803 93 E CB -0.313 29.370 29.700 -0.028 0.000 0.750 93 E HN 0.929 nan 8.360 nan 0.000 0.448 94 E N 0.996 121.172 120.200 -0.039 0.000 2.150 94 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 94 E C 1.958 178.522 176.600 -0.060 0.000 0.985 94 E CA 0.656 57.032 56.400 -0.040 0.000 0.814 94 E CB -0.211 29.472 29.700 -0.029 0.000 0.752 94 E HN 0.098 nan 8.360 nan 0.000 0.466 95 L N 0.728 121.901 121.223 -0.084 0.000 2.622 95 L HA 0.085 4.424 4.340 -0.001 0.000 0.233 95 L C 1.266 178.062 176.870 -0.123 0.000 1.156 95 L CA 1.013 55.768 54.840 -0.141 0.000 0.866 95 L CB 0.089 42.028 42.059 -0.200 0.000 0.980 95 L HN 0.183 nan 8.230 nan 0.000 0.448 96 L N -2.280 118.894 121.223 -0.082 0.000 3.016 96 L HA 0.176 4.516 4.340 -0.001 0.000 0.267 96 L C 1.664 178.506 176.870 -0.046 0.000 1.182 96 L CA -0.078 54.723 54.840 -0.065 0.000 0.997 96 L CB 0.189 42.215 42.059 -0.054 0.000 1.354 96 L HN 0.116 nan 8.230 nan 0.000 0.569 97 E N 1.307 121.480 120.200 -0.044 0.000 2.209 97 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 97 E C 0.570 177.155 176.600 -0.025 0.000 0.993 97 E CA 1.562 57.944 56.400 -0.031 0.000 0.819 97 E CB 0.186 29.870 29.700 -0.027 0.000 0.745 97 E HN 0.527 nan 8.360 nan 0.000 0.477 98 D N -0.961 119.422 120.400 -0.028 0.000 2.571 98 D HA 0.056 4.695 4.640 -0.001 0.000 0.239 98 D C -0.353 175.935 176.300 -0.020 0.000 1.267 98 D CA -0.186 53.803 54.000 -0.019 0.000 0.823 98 D CB 0.084 40.875 40.800 -0.014 0.000 1.056 98 D HN -0.164 nan 8.370 nan 0.000 0.494 99 V N 1.030 120.928 119.914 -0.027 0.000 2.435 99 V HA 0.196 4.316 4.120 -0.001 0.000 0.290 99 V C 0.621 176.709 176.094 -0.011 0.000 1.030 99 V CA -0.503 61.779 62.300 -0.030 0.000 0.881 99 V CB 2.169 33.960 31.823 -0.053 0.000 0.983 99 V HN 0.034 nan 8.190 nan 0.000 0.445 100 D N 2.628 123.029 120.400 0.003 0.000 2.277 100 D HA 0.078 4.718 4.640 -0.001 0.000 0.209 100 D C 0.010 176.351 176.300 0.068 0.000 0.970 100 D CA 0.818 54.836 54.000 0.030 0.000 0.874 100 D CB 0.640 41.462 40.800 0.037 0.000 0.982 100 D HN 0.603 nan 8.370 nan 0.000 0.504 101 N N -0.142 118.602 118.700 0.074 0.000 2.258 101 N HA 0.534 5.273 4.740 -0.001 0.000 0.299 101 N C -1.264 174.315 175.510 0.116 0.000 1.047 101 N CA -0.517 52.639 53.050 0.177 0.000 0.814 101 N CB 2.647 41.250 38.487 0.194 0.000 1.413 101 N HN -0.095 nan 8.380 nan 0.000 0.478 102 A N 1.192 124.123 122.820 0.186 0.000 2.330 102 A HA 0.625 4.945 4.320 -0.001 0.000 0.313 102 A C -0.938 176.806 177.584 0.266 0.000 1.124 102 A CA -0.633 51.483 52.037 0.132 0.000 0.774 102 A CB 0.793 19.831 19.000 0.063 0.000 1.198 102 A HN 0.463 nan 8.150 nan 0.000 0.465 103 V N 3.581 123.663 119.914 0.279 0.000 2.333 103 V HA 0.372 4.492 4.120 -0.001 0.000 0.274 103 V C -0.275 176.063 176.094 0.407 0.000 1.028 103 V CA -0.363 62.184 62.300 0.412 0.000 0.851 103 V CB 1.085 33.242 31.823 0.556 0.000 1.000 103 V HN 0.618 nan 8.190 nan 0.000 0.456 104 V N 7.038 127.140 119.914 0.313 0.000 2.417 104 V HA 0.695 4.815 4.120 -0.001 0.000 0.291 104 V C -0.414 175.817 176.094 0.229 0.000 1.024 104 V CA -0.491 61.890 62.300 0.135 0.000 0.861 104 V CB 1.200 33.056 31.823 0.055 0.000 0.985 104 V HN 0.802 nan 8.190 nan 0.000 0.436 105 F N 1.712 121.668 119.950 0.010 0.000 2.645 105 F HA 1.031 5.557 4.527 -0.001 0.000 0.310 105 F C 0.248 176.034 175.800 -0.024 0.000 1.102 105 F CA -0.154 57.848 58.000 0.003 0.000 0.952 105 F CB 1.681 40.678 39.000 -0.005 0.000 1.326 105 F HN 0.996 nan 8.300 nan 0.000 0.456 106 G N 0.817 109.678 108.800 0.101 0.000 2.295 106 G HA2 0.238 4.197 3.960 -0.001 0.000 0.195 106 G HA3 0.238 4.197 3.960 -0.001 0.000 0.195 106 G C -2.359 172.522 174.900 -0.031 0.000 1.269 106 G CA -0.371 44.712 45.100 -0.028 0.000 1.170 106 G HN 1.086 nan 8.290 nan 0.000 0.511 107 I N 0.825 121.329 120.570 -0.111 0.000 2.686 107 I HA 0.556 4.726 4.170 -0.001 0.000 0.295 107 I C -0.605 175.349 176.117 -0.271 0.000 1.114 107 I CA -0.651 60.557 61.300 -0.154 0.000 1.038 107 I CB 2.056 39.942 38.000 -0.190 0.000 1.238 107 I HN 0.600 nan 8.210 nan 0.000 0.420 108 E N 4.128 124.158 120.200 -0.283 0.000 2.204 108 E HA 0.313 4.662 4.350 -0.001 0.000 0.276 108 E C 0.651 177.189 176.600 -0.102 0.000 0.974 108 E CA -0.267 56.033 56.400 -0.168 0.000 0.815 108 E CB 1.612 31.152 29.700 -0.266 0.000 1.119 108 E HN 0.859 nan 8.360 nan 0.000 0.393 109 G N 2.345 111.227 108.800 0.136 0.000 2.547 109 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.221 109 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.221 109 G C 1.115 176.013 174.900 -0.003 0.000 1.140 109 G CA 1.240 46.398 45.100 0.096 0.000 0.760 109 G HN 0.722 nan 8.290 nan 0.000 0.583 110 H N -0.590 118.458 119.070 -0.036 0.000 2.551 110 H HA 0.647 5.202 4.556 -0.001 0.000 0.271 110 H C 1.410 176.702 175.328 -0.059 0.000 0.984 110 H CA 0.691 56.702 56.048 -0.062 0.000 1.164 110 H CB -0.086 29.651 29.762 -0.042 0.000 1.437 110 H HN 0.389 nan 8.280 nan 0.000 0.550 111 A N 0.626 123.168 122.820 -0.463 0.000 2.290 111 A HA 0.193 4.513 4.320 -0.001 0.000 0.204 111 A C 2.179 179.631 177.584 -0.220 0.000 2.001 111 A CA 0.425 52.204 52.037 -0.431 0.000 1.643 111 A CB -0.470 18.136 19.000 -0.656 0.000 1.293 111 A HN 0.321 nan 8.150 nan 0.000 0.474 112 C N 0.703 119.874 119.300 -0.215 0.000 2.413 112 C HA -0.070 4.390 4.460 -0.001 0.000 0.276 112 C C 2.541 177.498 174.990 -0.055 0.000 1.248 112 C CA 0.895 59.861 59.018 -0.088 0.000 1.742 112 C CB -1.275 26.395 27.740 -0.117 0.000 2.017 112 C HN 0.536 nan 8.230 nan 0.000 0.481 113 I N 0.595 121.114 120.570 -0.085 0.000 2.113 113 I HA -0.163 4.006 4.170 -0.001 0.000 0.238 113 I C 2.527 178.647 176.117 0.004 0.000 1.070 113 I CA 1.522 62.797 61.300 -0.041 0.000 1.332 113 I CB -1.542 36.438 38.000 -0.035 0.000 1.044 113 I HN 0.292 nan 8.210 nan 0.000 0.402 114 L N 1.066 122.287 121.223 -0.003 0.000 1.990 114 L HA -0.273 4.067 4.340 -0.001 0.000 0.213 114 L C 2.690 179.649 176.870 0.148 0.000 1.072 114 L CA 1.961 56.842 54.840 0.068 0.000 0.755 114 L CB -0.727 41.347 42.059 0.024 0.000 0.889 114 L HN 0.293 nan 8.230 nan 0.000 0.432 115 Q N -1.530 118.324 119.800 0.089 0.000 2.124 115 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 115 Q C 2.007 178.048 176.000 0.069 0.000 0.977 115 Q CA 2.057 57.916 55.803 0.093 0.000 0.850 115 Q CB -0.448 28.353 28.738 0.104 0.000 0.901 115 Q HN 0.582 nan 8.270 nan 0.000 0.429 116 T N 1.212 115.798 114.554 0.053 0.000 2.684 116 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 116 T C 2.063 176.785 174.700 0.036 0.000 1.036 116 T CA 1.655 63.773 62.100 0.030 0.000 1.148 116 T CB -0.457 68.415 68.868 0.006 0.000 0.863 116 T HN 0.364 nan 8.240 nan 0.000 0.436 117 V N 1.340 121.302 119.914 0.081 0.000 2.427 117 V HA -0.001 4.119 4.120 -0.001 0.000 0.248 117 V C 2.573 178.702 176.094 0.060 0.000 1.051 117 V CA 1.773 64.138 62.300 0.108 0.000 1.048 117 V CB -1.284 30.647 31.823 0.180 0.000 0.666 117 V HN 0.449 nan 8.190 nan 0.000 0.456 118 A N 0.253 123.096 122.820 0.038 0.000 1.940 118 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 118 A C 1.950 179.440 177.584 -0.156 0.000 1.176 118 A CA 2.098 53.999 52.037 -0.226 0.000 0.631 118 A CB -0.879 17.968 19.000 -0.255 0.000 0.814 118 A HN 0.647 nan 8.150 nan 0.000 0.446 119 D N -0.126 120.233 120.400 -0.069 0.000 2.084 119 D HA -0.112 4.528 4.640 -0.001 0.000 0.196 119 D C 1.863 178.128 176.300 -0.058 0.000 0.985 119 D CA 0.870 54.835 54.000 -0.057 0.000 0.826 119 D CB -0.399 40.385 40.800 -0.027 0.000 0.978 119 D HN 0.213 nan 8.370 nan 0.000 0.456 120 L N 0.862 122.060 121.223 -0.042 0.000 2.021 120 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 120 L C 2.568 179.401 176.870 -0.061 0.000 1.074 120 L CA 1.222 56.038 54.840 -0.040 0.000 0.760 120 L CB -1.276 40.771 42.059 -0.020 0.000 0.889 120 L HN 0.123 nan 8.230 nan 0.000 0.433 121 L N -1.001 120.167 121.223 -0.091 0.000 2.046 121 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 121 L C 2.057 178.856 176.870 -0.119 0.000 1.077 121 L CA 1.399 56.166 54.840 -0.121 0.000 0.747 121 L CB -0.595 41.347 42.059 -0.196 0.000 0.896 121 L HN 0.243 nan 8.230 nan 0.000 0.432 122 D N -0.366 119.957 120.400 -0.127 0.000 2.265 122 D HA -0.196 4.443 4.640 -0.001 0.000 0.208 122 D C 1.976 178.233 176.300 -0.071 0.000 0.977 122 D CA 1.081 55.019 54.000 -0.103 0.000 0.871 122 D CB -0.015 40.724 40.800 -0.102 0.000 0.925 122 D HN 0.315 nan 8.370 nan 0.000 0.485 123 M N -0.032 119.531 119.600 -0.061 0.000 2.561 123 M HA 0.065 4.544 4.480 -0.001 0.000 0.238 123 M C -0.108 176.168 176.300 -0.040 0.000 1.131 123 M CA 0.109 55.382 55.300 -0.045 0.000 1.046 123 M CB 0.356 32.933 32.600 -0.039 0.000 1.532 123 M HN -0.051 nan 8.290 nan 0.000 0.497 124 N N 0.441 119.113 118.700 -0.047 0.000 2.741 124 N HA -0.140 4.600 4.740 -0.001 0.000 0.250 124 N C -0.632 174.863 175.510 -0.026 0.000 1.115 124 N CA 0.986 54.013 53.050 -0.038 0.000 0.724 124 N CB -1.306 37.164 38.487 -0.029 0.000 1.090 124 N HN 0.316 nan 8.380 nan 0.000 0.558 125 K N 1.061 121.445 120.400 -0.027 0.000 2.118 125 K HA 0.320 4.640 4.320 -0.001 0.000 0.264 125 K C 0.717 177.305 176.600 -0.020 0.000 1.000 125 K CA -0.363 55.919 56.287 -0.008 0.000 0.929 125 K CB 0.886 33.385 32.500 -0.002 0.000 1.021 125 K HN 0.087 nan 8.250 nan 0.000 0.463 126 R N 1.120 121.628 120.500 0.013 0.000 2.340 126 R HA 0.247 4.586 4.340 -0.001 0.000 0.300 126 R C -0.369 175.831 176.300 -0.167 0.000 1.069 126 R CA -0.688 55.358 56.100 -0.090 0.000 0.984 126 R CB 0.658 30.961 30.300 0.005 0.000 1.003 126 R HN 0.380 nan 8.270 nan 0.000 0.459 127 V N 3.592 123.291 119.914 -0.359 0.000 2.513 127 V HA 0.644 4.763 4.120 -0.001 0.000 0.299 127 V C -1.320 174.448 176.094 -0.542 0.000 1.035 127 V CA -0.660 61.484 62.300 -0.260 0.000 0.889 127 V CB 0.970 32.764 31.823 -0.049 0.000 0.988 127 V HN 0.588 nan 8.190 nan 0.000 0.440 128 F N 5.779 125.780 119.950 0.086 0.000 2.547 128 F HA 0.761 5.288 4.527 -0.001 0.000 0.316 128 F C -0.438 175.431 175.800 0.114 0.000 1.121 128 F CA -0.697 57.359 58.000 0.094 0.000 0.911 128 F CB 2.089 41.148 39.000 0.099 0.000 1.179 128 F HN 0.343 nan 8.300 nan 0.000 0.443 129 L N 5.266 126.639 121.223 0.251 0.000 2.404 129 L HA 0.502 4.841 4.340 -0.001 0.000 0.272 129 L C -2.623 174.350 176.870 0.171 0.000 0.980 129 L CA -1.792 53.163 54.840 0.192 0.000 0.836 129 L CB 2.412 44.536 42.059 0.109 0.000 1.238 129 L HN 0.291 nan 8.230 nan 0.000 0.408 130 P HA 0.129 nan 4.420 nan 0.000 0.286 130 P C 0.009 177.389 177.300 0.132 0.000 1.321 130 P CA -0.464 62.710 63.100 0.122 0.000 0.790 130 P CB 1.492 33.233 31.700 0.067 0.000 0.897 131 K N 3.078 123.553 120.400 0.125 0.000 2.152 131 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 131 K C 1.216 177.917 176.600 0.170 0.000 1.048 131 K CA 1.458 57.842 56.287 0.161 0.000 0.933 131 K CB -0.306 32.277 32.500 0.137 0.000 0.721 131 K HN 0.219 nan 8.250 nan 0.000 0.447 132 D N -0.201 120.268 120.400 0.115 0.000 2.558 132 D HA -0.204 4.436 4.640 -0.001 0.000 0.190 132 D C 1.072 177.426 176.300 0.091 0.000 1.047 132 D CA 1.848 55.902 54.000 0.090 0.000 0.880 132 D CB -0.273 40.575 40.800 0.081 0.000 0.926 132 D HN 0.469 nan 8.370 nan 0.000 0.465 133 G N -1.263 107.603 108.800 0.110 0.000 4.222 133 G HA2 0.460 4.419 3.960 -0.001 0.000 0.301 133 G HA3 0.460 4.419 3.960 -0.001 0.000 0.301 133 G C -0.233 174.762 174.900 0.158 0.000 1.171 133 G CA -0.313 44.854 45.100 0.113 0.000 0.937 133 G HN 0.154 nan 8.290 nan 0.000 0.557 134 L N 0.033 121.362 121.223 0.177 0.000 2.341 134 L HA 0.939 5.278 4.340 -0.001 0.000 0.267 134 L C 0.367 177.336 176.870 0.164 0.000 1.009 134 L CA -0.968 54.024 54.840 0.252 0.000 0.819 134 L CB 2.497 44.792 42.059 0.393 0.000 1.323 134 L HN 0.144 nan 8.230 nan 0.000 0.425 135 G N -0.044 108.857 108.800 0.169 0.000 2.646 135 G HA2 0.655 4.615 3.960 -0.001 0.000 0.291 135 G HA3 0.655 4.615 3.960 -0.001 0.000 0.291 135 G C -1.831 173.135 174.900 0.110 0.000 1.445 135 G CA -0.296 44.728 45.100 -0.125 0.000 0.814 135 G HN 0.446 nan 8.290 nan 0.000 0.495 136 S N -1.144 114.578 115.700 0.037 0.000 2.627 136 S HA 0.350 4.819 4.470 -0.001 0.000 0.283 136 S C 0.837 175.511 174.600 0.122 0.000 1.127 136 S CA -0.639 57.701 58.200 0.233 0.000 0.863 136 S CB 2.237 65.693 63.200 0.425 0.000 1.121 136 S HN 0.669 nan 8.310 nan 0.000 0.479 137 Q N 0.355 120.262 119.800 0.179 0.000 2.084 137 Q HA -0.010 4.330 4.340 -0.001 0.000 0.202 137 Q C -0.145 175.885 176.000 0.051 0.000 0.978 137 Q CA 1.129 57.002 55.803 0.117 0.000 0.844 137 Q CB 0.097 28.921 28.738 0.143 0.000 0.898 137 Q HN 0.267 nan 8.270 nan 0.000 0.426 138 K N 0.428 120.847 120.400 0.031 0.000 2.221 138 K HA 0.230 4.550 4.320 -0.001 0.000 0.258 138 K C 0.258 176.857 176.600 -0.003 0.000 0.944 138 K CA -0.314 55.968 56.287 -0.008 0.000 0.823 138 K CB 1.569 34.050 32.500 -0.032 0.000 1.113 138 K HN -0.061 nan 8.250 nan 0.000 0.431 139 K N 0.643 121.045 120.400 0.003 0.000 2.059 139 K HA -0.191 4.129 4.320 -0.001 0.000 0.212 139 K C 1.675 178.311 176.600 0.060 0.000 1.050 139 K CA 2.230 58.541 56.287 0.041 0.000 0.927 139 K CB -0.079 32.432 32.500 0.020 0.000 0.714 139 K HN 0.536 nan 8.250 nan 0.000 0.447 140 T N 1.408 115.961 114.554 -0.000 0.000 2.746 140 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 140 T C 1.340 176.002 174.700 -0.063 0.000 1.039 140 T CA 1.570 63.655 62.100 -0.025 0.000 1.142 140 T CB -0.283 68.563 68.868 -0.036 0.000 0.866 140 T HN 0.227 nan 8.240 nan 0.000 0.444 141 D N 0.273 120.589 120.400 -0.140 0.000 2.117 141 D HA -0.036 4.604 4.640 -0.001 0.000 0.198 141 D C 1.799 178.013 176.300 -0.143 0.000 0.982 141 D CA 0.802 54.614 54.000 -0.313 0.000 0.828 141 D CB -0.369 39.903 40.800 -0.881 0.000 0.967 141 D HN 0.348 nan 8.370 nan 0.000 0.464 142 F N 2.071 121.931 119.950 -0.150 0.000 2.051 142 F HA -0.161 4.365 4.527 -0.001 0.000 0.296 142 F C 2.341 178.115 175.800 -0.044 0.000 1.122 142 F CA 1.436 59.416 58.000 -0.032 0.000 1.201 142 F CB 0.084 39.080 39.000 -0.007 0.000 0.978 142 F HN -0.248 nan 8.300 nan 0.000 0.472 143 K N 0.160 120.613 120.400 0.088 0.000 2.113 143 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 143 K C 2.189 178.715 176.600 -0.123 0.000 1.047 143 K CA 1.272 57.550 56.287 -0.013 0.000 0.928 143 K CB -0.540 31.993 32.500 0.055 0.000 0.716 143 K HN 0.406 nan 8.250 nan 0.000 0.446 144 A N 1.359 124.114 122.820 -0.108 0.000 1.873 144 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 144 A C 2.374 179.851 177.584 -0.179 0.000 1.186 144 A CA 1.658 53.623 52.037 -0.121 0.000 0.616 144 A CB -0.609 18.340 19.000 -0.085 0.000 0.823 144 A HN 0.323 nan 8.150 nan 0.000 0.442 145 A N 0.110 122.813 122.820 -0.194 0.000 1.902 145 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 145 A C 2.004 179.363 177.584 -0.375 0.000 1.181 145 A CA 1.624 53.517 52.037 -0.241 0.000 0.623 145 A CB -0.532 18.378 19.000 -0.150 0.000 0.818 145 A HN 0.398 nan 8.150 nan 0.000 0.443 146 I N 0.400 120.704 120.570 -0.443 0.000 2.163 146 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 146 I C 2.252 178.172 176.117 -0.328 0.000 1.085 146 I CA 1.633 62.674 61.300 -0.431 0.000 1.347 146 I CB -1.174 36.539 38.000 -0.478 0.000 1.044 146 I HN 0.323 nan 8.210 nan 0.000 0.408 147 K N 0.612 120.853 120.400 -0.264 0.000 2.026 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 147 K C 2.215 178.635 176.600 -0.301 0.000 1.048 147 K CA 0.945 57.099 56.287 -0.222 0.000 0.929 147 K CB -0.961 31.448 32.500 -0.151 0.000 0.713 147 K HN 0.327 nan 8.250 nan 0.000 0.439 148 L N 0.815 121.820 121.223 -0.364 0.000 1.971 148 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 148 L C 2.644 178.932 176.870 -0.971 0.000 1.072 148 L CA 1.621 56.151 54.840 -0.517 0.000 0.758 148 L CB -0.227 41.529 42.059 -0.506 0.000 0.889 148 L HN 0.233 nan 8.230 nan 0.000 0.433 149 M N -1.382 117.590 119.600 -1.047 0.000 2.159 149 M HA -0.213 4.267 4.480 -0.001 0.000 0.263 149 M C 2.257 178.248 176.300 -0.516 0.000 1.063 149 M CA 1.506 56.134 55.300 -1.121 0.000 1.110 149 M CB -0.308 31.899 32.600 -0.655 0.000 1.374 149 M HN 0.182 nan 8.290 nan 0.000 0.411 150 S N 0.545 116.038 115.700 -0.345 0.000 2.440 150 S HA -0.100 4.369 4.470 -0.001 0.000 0.238 150 S C 1.809 176.340 174.600 -0.115 0.000 1.010 150 S CA 1.620 59.716 58.200 -0.174 0.000 0.972 150 S CB -0.360 62.754 63.200 -0.143 0.000 0.774 150 S HN 0.637 nan 8.310 nan 0.000 0.501 151 S N -0.957 114.642 115.700 -0.168 0.000 2.605 151 S HA 0.093 4.562 4.470 -0.001 0.000 0.217 151 S C 0.338 175.041 174.600 0.172 0.000 0.958 151 S CA -0.429 57.757 58.200 -0.023 0.000 0.919 151 S CB -0.266 62.917 63.200 -0.030 0.000 0.780 151 S HN 0.575 nan 8.310 nan 0.000 0.507 152 W N 2.896 124.169 121.300 -0.044 0.000 3.305 152 W HA 0.573 5.233 4.660 -0.000 0.000 0.392 152 W C 1.048 177.532 176.519 -0.059 0.000 1.121 152 W CA -1.886 55.429 57.345 -0.050 0.000 1.909 152 W CB -0.819 28.607 29.460 -0.057 0.000 1.065 152 W HN 0.341 nan 8.180 nan 0.000 0.714 153 G N 1.769 110.652 108.800 0.138 0.000 2.634 153 G HA2 0.263 4.223 3.960 -0.001 0.000 0.255 153 G HA3 0.263 4.223 3.960 -0.001 0.000 0.255 153 G C -0.929 173.994 174.900 0.039 0.000 1.205 153 G CA -0.557 44.577 45.100 0.056 0.000 0.884 153 G HN -0.075 nan 8.290 nan 0.000 0.549 154 P HA 0.034 nan 4.420 nan 0.000 0.245 154 P C 0.600 177.878 177.300 -0.037 0.000 1.206 154 P CA 0.474 63.572 63.100 -0.002 0.000 0.781 154 P CB 0.344 32.047 31.700 0.005 0.000 0.994 155 N N -1.122 117.548 118.700 -0.051 0.000 2.322 155 N HA 0.072 4.811 4.740 -0.001 0.000 0.194 155 N C -0.178 175.224 175.510 -0.181 0.000 1.126 155 N CA -0.153 52.831 53.050 -0.109 0.000 0.845 155 N CB 0.061 38.500 38.487 -0.080 0.000 0.976 155 N HN 0.100 nan 8.380 nan 0.000 0.475 156 C N 0.972 120.203 119.300 -0.115 0.000 2.441 156 C HA 0.432 4.891 4.460 -0.001 0.000 0.318 156 C C -1.335 173.578 174.990 -0.128 0.000 1.222 156 C CA -0.542 58.404 59.018 -0.120 0.000 1.474 156 C CB 0.310 28.100 27.740 0.084 0.000 2.125 156 C HN 0.293 nan 8.230 nan 0.000 0.479 157 E N 5.100 125.189 120.200 -0.185 0.000 2.278 157 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 157 E C -1.294 175.326 176.600 0.034 0.000 0.890 157 E CA -0.362 56.009 56.400 -0.049 0.000 0.770 157 E CB 1.931 31.643 29.700 0.019 0.000 1.212 157 E HN 0.617 nan 8.360 nan 0.000 0.415 158 I N 2.975 123.566 120.570 0.036 0.000 2.312 158 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 158 I C 0.629 176.790 176.117 0.074 0.000 1.008 158 I CA 0.011 61.340 61.300 0.049 0.000 1.226 158 I CB 1.056 39.053 38.000 -0.005 0.000 1.371 158 I HN 0.680 nan 8.210 nan 0.000 0.468 159 T N 1.052 115.669 114.554 0.105 0.000 2.213 159 T HA 0.607 4.957 4.350 -0.001 0.000 0.184 159 T C 0.137 174.890 174.700 0.089 0.000 0.716 159 T CA -0.114 62.043 62.100 0.095 0.000 1.296 159 T CB 1.314 70.249 68.868 0.110 0.000 2.422 159 T HN 0.512 nan 8.240 nan 0.000 0.446 160 T N -1.353 113.252 114.554 0.085 0.000 2.816 160 T HA 0.530 4.880 4.350 -0.001 0.000 0.299 160 T C 1.187 175.923 174.700 0.061 0.000 1.230 160 T CA 0.023 62.167 62.100 0.074 0.000 1.007 160 T CB 1.297 70.203 68.868 0.064 0.000 1.289 160 T HN 0.787 nan 8.240 nan 0.000 0.508 161 S N -0.161 115.564 115.700 0.042 0.000 2.382 161 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 161 S C 1.674 176.284 174.600 0.017 0.000 1.027 161 S CA 1.477 59.677 58.200 0.001 0.000 0.991 161 S CB -0.743 62.432 63.200 -0.042 0.000 0.823 161 S HN 0.880 nan 8.310 nan 0.000 0.469 162 E N 1.103 121.331 120.200 0.047 0.000 2.072 162 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 162 E C 2.128 178.761 176.600 0.054 0.000 0.982 162 E CA 1.113 57.545 56.400 0.053 0.000 0.803 162 E CB -0.510 29.228 29.700 0.063 0.000 0.755 162 E HN 0.522 nan 8.360 nan 0.000 0.453 163 S N 0.090 115.823 115.700 0.055 0.000 2.365 163 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 163 S C 1.957 176.588 174.600 0.051 0.000 1.039 163 S CA 1.423 59.657 58.200 0.056 0.000 1.033 163 S CB -0.318 62.920 63.200 0.064 0.000 0.887 163 S HN 0.363 nan 8.310 nan 0.000 0.447 164 I N 1.358 121.956 120.570 0.047 0.000 2.226 164 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 164 I C 2.136 178.270 176.117 0.028 0.000 1.100 164 I CA 0.960 62.277 61.300 0.029 0.000 1.374 164 I CB -0.317 37.708 38.000 0.041 0.000 1.057 164 I HN 0.322 nan 8.210 nan 0.000 0.413 165 L N 0.195 121.437 121.223 0.031 0.000 2.012 165 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 165 L C 2.529 179.457 176.870 0.096 0.000 1.073 165 L CA 1.568 56.440 54.840 0.052 0.000 0.748 165 L CB -0.803 41.276 42.059 0.033 0.000 0.891 165 L HN 0.320 nan 8.230 nan 0.000 0.431 166 L N -0.652 120.629 121.223 0.095 0.000 2.265 166 L HA -0.221 4.118 4.340 -0.001 0.000 0.215 166 L C 2.544 179.453 176.870 0.065 0.000 1.117 166 L CA 1.112 56.012 54.840 0.099 0.000 0.782 166 L CB -0.392 41.716 42.059 0.082 0.000 0.914 166 L HN 0.428 nan 8.230 nan 0.000 0.441 167 Q N -0.917 118.908 119.800 0.042 0.000 2.212 167 Q HA -0.038 4.302 4.340 -0.001 0.000 0.199 167 Q C 2.261 178.262 176.000 0.002 0.000 0.950 167 Q CA 0.893 56.703 55.803 0.012 0.000 0.863 167 Q CB 0.141 28.867 28.738 -0.018 0.000 0.944 167 Q HN 0.508 nan 8.270 nan 0.000 0.465 168 M N 0.060 119.670 119.600 0.017 0.000 2.349 168 M HA -0.034 4.446 4.480 -0.001 0.000 0.266 168 M C 0.389 176.700 176.300 0.019 0.000 1.076 168 M CA 0.896 56.204 55.300 0.012 0.000 1.126 168 M CB 0.386 33.039 32.600 0.088 0.000 1.392 168 M HN -0.004 nan 8.290 nan 0.000 0.440 169 T N -1.098 113.541 114.554 0.141 0.000 3.400 169 T HA 0.276 4.626 4.350 -0.001 0.000 0.362 169 T C 0.546 175.332 174.700 0.143 0.000 1.823 169 T CA -0.596 61.632 62.100 0.214 0.000 1.374 169 T CB 0.094 69.165 68.868 0.339 0.000 1.130 169 T HN 0.154 nan 8.240 nan 0.000 0.744 170 K N 1.334 121.824 120.400 0.150 0.000 2.633 170 K HA -0.015 4.305 4.320 -0.001 0.000 0.193 170 K C 0.196 176.773 176.600 -0.039 0.000 1.033 170 K CA 0.547 56.857 56.287 0.038 0.000 0.980 170 K CB 0.089 32.605 32.500 0.027 0.000 0.800 170 K HN 0.555 nan 8.250 nan 0.000 0.493 171 D N -1.391 118.966 120.400 -0.071 0.000 2.947 171 D HA 0.209 4.848 4.640 -0.001 0.000 0.224 171 D C -0.418 175.694 176.300 -0.314 0.000 1.230 171 D CA -0.239 53.670 54.000 -0.152 0.000 0.871 171 D CB 1.866 42.602 40.800 -0.108 0.000 1.671 171 D HN -0.065 nan 8.370 nan 0.000 0.507 172 A N 3.080 125.616 122.820 -0.473 0.000 2.209 172 A HA -0.008 4.312 4.320 -0.001 0.000 0.212 172 A C 1.336 178.710 177.584 -0.350 0.000 1.158 172 A CA 0.696 52.193 52.037 -0.900 0.000 0.742 172 A CB -0.099 18.469 19.000 -0.719 0.000 0.790 172 A HN 0.500 nan 8.150 nan 0.000 0.472 173 M N 0.336 119.849 119.600 -0.144 0.000 2.560 173 M HA 0.162 4.641 4.480 -0.001 0.000 0.297 173 M C -0.409 175.919 176.300 0.046 0.000 1.201 173 M CA -0.333 54.963 55.300 -0.006 0.000 0.973 173 M CB -1.005 31.584 32.600 -0.019 0.000 1.401 173 M HN 0.370 nan 8.290 nan 0.000 0.497 174 D N 1.007 121.459 120.400 0.086 0.000 2.345 174 D HA 0.139 4.779 4.640 -0.001 0.000 0.247 174 D C -1.551 174.880 176.300 0.219 0.000 1.108 174 D CA -1.336 52.758 54.000 0.156 0.000 0.894 174 D CB 1.845 42.785 40.800 0.234 0.000 1.203 174 D HN -0.027 nan 8.370 nan 0.000 0.430 175 P HA -0.097 nan 4.420 nan 0.000 0.219 175 P C 0.347 177.753 177.300 0.177 0.000 1.146 175 P CA 0.874 64.073 63.100 0.164 0.000 0.808 175 P CB 0.223 32.014 31.700 0.152 0.000 0.779 176 N N -2.178 116.675 118.700 0.255 0.000 2.280 176 N HA 0.069 4.808 4.740 -0.001 0.000 0.192 176 N C 1.181 176.797 175.510 0.176 0.000 1.109 176 N CA -0.065 53.090 53.050 0.175 0.000 0.855 176 N CB -0.338 38.205 38.487 0.093 0.000 0.974 176 N HN 0.168 nan 8.380 nan 0.000 0.482 177 F N 2.344 122.353 119.950 0.099 0.000 2.069 177 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 177 F C 2.433 178.257 175.800 0.039 0.000 1.113 177 F CA 1.502 59.547 58.000 0.074 0.000 1.214 177 F CB 0.186 39.229 39.000 0.072 0.000 0.978 177 F HN -0.135 nan 8.300 nan 0.000 0.474 178 K N 0.432 120.714 120.400 -0.196 0.000 2.089 178 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 178 K C 2.209 178.659 176.600 -0.251 0.000 1.048 178 K CA 1.799 57.932 56.287 -0.256 0.000 0.926 178 K CB -0.230 32.228 32.500 -0.070 0.000 0.714 178 K HN 0.206 nan 8.250 nan 0.000 0.448 179 R N -0.233 120.171 120.500 -0.160 0.000 2.066 179 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 179 R C 2.345 178.542 176.300 -0.171 0.000 1.131 179 R CA 1.853 57.872 56.100 -0.136 0.000 0.955 179 R CB -0.287 29.958 30.300 -0.092 0.000 0.851 179 R HN 0.245 nan 8.270 nan 0.000 0.432 180 I N -0.242 120.219 120.570 -0.181 0.000 2.353 180 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 180 I C 2.514 178.492 176.117 -0.232 0.000 1.119 180 I CA 0.868 62.078 61.300 -0.149 0.000 1.417 180 I CB -0.327 37.660 38.000 -0.023 0.000 1.078 180 I HN 0.182 nan 8.210 nan 0.000 0.421 181 S N 1.240 116.628 115.700 -0.520 0.000 2.387 181 S HA -0.288 4.182 4.470 -0.001 0.000 0.230 181 S C 2.192 176.634 174.600 -0.263 0.000 1.035 181 S CA 1.999 59.858 58.200 -0.568 0.000 1.014 181 S CB -0.292 62.255 63.200 -1.089 0.000 0.836 181 S HN 0.425 nan 8.310 nan 0.000 0.466 182 K N 0.609 120.873 120.400 -0.227 0.000 2.097 182 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 182 K C 2.138 178.681 176.600 -0.094 0.000 1.050 182 K CA 1.383 57.588 56.287 -0.136 0.000 0.938 182 K CB -0.407 32.019 32.500 -0.124 0.000 0.718 182 K HN 0.462 nan 8.250 nan 0.000 0.442 183 L N 0.855 122.014 121.223 -0.107 0.000 2.012 183 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 183 L C 2.379 179.227 176.870 -0.036 0.000 1.073 183 L CA 0.683 55.467 54.840 -0.094 0.000 0.748 183 L CB -0.522 41.460 42.059 -0.129 0.000 0.891 183 L HN 0.155 nan 8.230 nan 0.000 0.431 184 L N -0.094 121.112 121.223 -0.029 0.000 2.447 184 L HA -0.181 4.158 4.340 -0.001 0.000 0.225 184 L C 2.203 179.097 176.870 0.039 0.000 1.148 184 L CA 1.606 56.460 54.840 0.023 0.000 0.808 184 L CB -0.837 41.236 42.059 0.024 0.000 0.928 184 L HN 0.203 nan 8.230 nan 0.000 0.448 185 K N -0.653 119.757 120.400 0.016 0.000 2.400 185 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 185 K C 0.314 176.942 176.600 0.047 0.000 1.033 185 K CA -0.051 56.248 56.287 0.020 0.000 1.021 185 K CB 0.201 32.697 32.500 -0.006 0.000 0.808 185 K HN 0.390 nan 8.250 nan 0.000 0.505 186 E N 1.850 122.105 120.200 0.092 0.000 2.373 186 E HA 0.028 4.378 4.350 -0.001 0.000 0.267 186 E C -0.395 176.321 176.600 0.193 0.000 1.032 186 E CA 0.203 56.710 56.400 0.178 0.000 0.889 186 E CB 0.698 30.557 29.700 0.265 0.000 0.984 186 E HN 0.047 nan 8.360 nan 0.000 0.425 187 E N 3.121 123.348 120.200 0.045 0.000 2.183 187 E HA 0.303 4.653 4.350 -0.001 0.000 0.271 187 E C -2.309 173.971 176.600 -0.535 0.000 0.919 187 E CA -2.221 54.074 56.400 -0.175 0.000 0.781 187 E CB 1.311 30.946 29.700 -0.107 0.000 1.140 187 E HN 0.280 nan 8.360 nan 0.000 0.402 188 P HA 0.107 nan 4.420 nan 0.000 0.272 188 P C -1.949 175.075 177.300 -0.460 0.000 1.223 188 P CA -1.070 61.374 63.100 -1.094 0.000 0.784 188 P CB 0.039 31.277 31.700 -0.771 0.000 0.923 189 P HA -0.078 nan 4.420 nan 0.000 0.215 189 P C 0.073 177.308 177.300 -0.108 0.000 1.157 189 P CA 1.457 64.480 63.100 -0.128 0.000 0.874 189 P CB 0.007 31.680 31.700 -0.046 0.000 0.790 190 I N -0.240 120.259 120.570 -0.118 0.000 2.328 190 I HA 0.277 4.446 4.170 -0.001 0.000 0.287 190 I C -2.392 173.657 176.117 -0.113 0.000 1.012 190 I CA -2.882 58.366 61.300 -0.087 0.000 1.195 190 I CB 1.384 39.351 38.000 -0.056 0.000 1.350 190 I HN -0.276 nan 8.210 nan 0.000 0.464 191 P HA 0.033 nan 4.420 nan 0.000 0.261 191 P C -0.148 177.107 177.300 -0.075 0.000 1.173 191 P CA 0.293 63.338 63.100 -0.092 0.000 0.760 191 P CB 0.436 32.099 31.700 -0.063 0.000 0.783 192 L N 0.000 121.177 121.223 -0.076 0.000 2.949 192 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 192 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 192 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502