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 1qlb_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVE LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTH 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 T N -1.589 112.971 114.554 0.011 0.000 2.940 2 T HA 0.540 4.890 4.350 -0.001 0.000 0.288 2 T C 0.413 175.116 174.700 0.004 0.000 1.033 2 T CA -0.202 61.901 62.100 0.006 0.000 1.033 2 T CB 1.489 70.361 68.868 0.008 0.000 1.079 2 T HN 0.688 nan 8.240 nan 0.000 0.496 3 N N 0.997 119.695 118.700 -0.003 0.000 2.104 3 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 3 N C 1.935 177.446 175.510 0.001 0.000 1.024 3 N CA 1.574 54.618 53.050 -0.010 0.000 0.853 3 N CB -0.161 38.317 38.487 -0.014 0.000 1.008 3 N HN 0.803 nan 8.380 nan 0.000 0.424 4 E N 0.107 120.312 120.200 0.008 0.000 2.153 4 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 4 E C 1.719 178.336 176.600 0.029 0.000 0.988 4 E CA 0.892 57.302 56.400 0.017 0.000 0.811 4 E CB -0.668 29.042 29.700 0.016 0.000 0.746 4 E HN 0.228 nan 8.360 nan 0.000 0.466 5 S N 0.522 116.240 115.700 0.030 0.000 2.383 5 S HA -0.022 4.447 4.470 -0.001 0.000 0.227 5 S C 2.050 176.692 174.600 0.069 0.000 1.026 5 S CA 0.529 58.756 58.200 0.045 0.000 0.981 5 S CB -0.206 63.017 63.200 0.038 0.000 0.818 5 S HN 0.257 nan 8.310 nan 0.000 0.472 6 I N 1.066 121.669 120.570 0.055 0.000 2.286 6 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 6 I C 2.096 178.277 176.117 0.106 0.000 1.104 6 I CA 0.893 62.237 61.300 0.074 0.000 1.397 6 I CB -0.317 37.663 38.000 -0.034 0.000 1.072 6 I HN 0.279 nan 8.210 nan 0.000 0.417 7 L N 0.405 121.659 121.223 0.051 0.000 2.083 7 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 7 L C 2.582 179.511 176.870 0.098 0.000 1.083 7 L CA 1.493 56.370 54.840 0.062 0.000 0.752 7 L CB -0.561 41.516 42.059 0.029 0.000 0.899 7 L HN 0.333 nan 8.230 nan 0.000 0.433 8 E N -0.237 120.013 120.200 0.084 0.000 2.072 8 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 8 E C 2.254 178.906 176.600 0.086 0.000 0.982 8 E CA 1.173 57.617 56.400 0.073 0.000 0.803 8 E CB 0.191 29.924 29.700 0.055 0.000 0.755 8 E HN 0.341 nan 8.360 nan 0.000 0.453 9 S N -0.225 115.548 115.700 0.122 0.000 2.356 9 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 9 S C 1.622 176.251 174.600 0.050 0.000 1.032 9 S CA 1.127 59.384 58.200 0.094 0.000 1.005 9 S CB -0.324 62.965 63.200 0.148 0.000 0.867 9 S HN 0.375 nan 8.310 nan 0.000 0.449 10 Y N 1.633 121.938 120.300 0.009 0.000 2.395 10 Y HA -0.001 4.548 4.550 -0.001 0.000 0.293 10 Y C 2.818 178.723 175.900 0.007 0.000 1.123 10 Y CA 0.899 59.003 58.100 0.007 0.000 1.227 10 Y CB -0.232 38.232 38.460 0.006 0.000 1.012 10 Y HN 0.375 nan 8.280 nan 0.000 0.552 11 S N -2.173 113.611 115.700 0.141 0.000 2.502 11 S HA 0.297 4.767 4.470 -0.001 0.000 0.215 11 S C 1.895 176.522 174.600 0.044 0.000 1.009 11 S CA 0.416 58.664 58.200 0.080 0.000 0.908 11 S CB 0.128 63.371 63.200 0.071 0.000 0.801 11 S HN 0.502 nan 8.310 nan 0.000 0.505 12 G N 0.328 109.150 108.800 0.038 0.000 2.184 12 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.264 12 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.264 12 G C 0.072 174.987 174.900 0.025 0.000 0.975 12 G CA 0.394 45.506 45.100 0.020 0.000 0.642 12 G HN 0.874 nan 8.290 nan 0.000 0.536 13 V N -0.744 119.190 119.914 0.033 0.000 3.158 13 V HA 0.803 4.922 4.120 -0.001 0.000 0.311 13 V C 0.747 176.861 176.094 0.034 0.000 1.181 13 V CA 0.105 62.423 62.300 0.030 0.000 1.054 13 V CB 2.091 33.929 31.823 0.025 0.000 1.085 13 V HN 0.246 nan 8.190 nan 0.000 0.446 14 T N 3.079 117.650 114.554 0.029 0.000 2.882 14 T HA 0.265 4.615 4.350 -0.001 0.000 0.287 14 T C -1.930 172.784 174.700 0.025 0.000 1.014 14 T CA -0.741 61.375 62.100 0.028 0.000 1.049 14 T CB 1.473 70.355 68.868 0.024 0.000 1.001 14 T HN 0.571 nan 8.240 nan 0.000 0.525 15 P HA -0.030 nan 4.420 nan 0.000 0.221 15 P C 0.766 178.075 177.300 0.015 0.000 1.145 15 P CA 0.969 64.080 63.100 0.018 0.000 0.795 15 P CB 0.179 31.888 31.700 0.015 0.000 0.775 16 E N -1.301 118.909 120.200 0.015 0.000 2.479 16 E HA 0.078 4.427 4.350 -0.001 0.000 0.193 16 E C 0.116 176.725 176.600 0.014 0.000 1.049 16 E CA -0.212 56.196 56.400 0.013 0.000 0.870 16 E CB -0.193 29.515 29.700 0.012 0.000 0.944 16 E HN 0.031 nan 8.360 nan 0.000 0.492 17 R N 1.223 121.733 120.500 0.017 0.000 3.322 17 R HA -0.165 4.175 4.340 -0.001 0.000 0.266 17 R C -1.235 175.075 176.300 0.016 0.000 1.072 17 R CA 0.664 56.774 56.100 0.017 0.000 0.715 17 R CB -1.281 29.028 30.300 0.015 0.000 1.199 17 R HN 0.008 nan 8.270 nan 0.000 0.421 18 K N 0.687 121.098 120.400 0.018 0.000 2.443 18 K HA 0.406 4.725 4.320 -0.001 0.000 0.251 18 K C -0.639 175.974 176.600 0.021 0.000 0.972 18 K CA -1.162 55.136 56.287 0.018 0.000 0.833 18 K CB 1.607 34.118 32.500 0.017 0.000 1.317 18 K HN 0.038 nan 8.250 nan 0.000 0.441 19 K N 0.854 121.266 120.400 0.021 0.000 2.295 19 K HA 0.100 4.420 4.320 -0.001 0.000 0.270 19 K C 0.262 176.879 176.600 0.028 0.000 1.011 19 K CA -0.269 56.032 56.287 0.023 0.000 0.953 19 K CB 1.111 33.624 32.500 0.021 0.000 0.956 19 K HN 0.460 nan 8.250 nan 0.000 0.477 20 S N 0.878 116.597 115.700 0.032 0.000 2.568 20 S HA 0.013 4.483 4.470 -0.001 0.000 0.282 20 S C 0.744 175.370 174.600 0.044 0.000 1.338 20 S CA -0.269 57.953 58.200 0.038 0.000 1.045 20 S CB 0.533 63.758 63.200 0.041 0.000 0.873 20 S HN 0.492 nan 8.310 nan 0.000 0.516 21 R N 2.743 123.272 120.500 0.047 0.000 2.317 21 R HA 0.300 4.639 4.340 -0.001 0.000 0.208 21 R C 1.890 178.237 176.300 0.078 0.000 0.914 21 R CA 0.312 56.445 56.100 0.056 0.000 1.060 21 R CB -0.276 30.050 30.300 0.045 0.000 1.015 21 R HN 0.603 nan 8.270 nan 0.000 0.498 22 M N 0.355 120.001 119.600 0.077 0.000 2.108 22 M HA -0.068 4.412 4.480 -0.001 0.000 0.261 22 M C -0.774 175.597 176.300 0.119 0.000 1.066 22 M CA 1.706 57.065 55.300 0.098 0.000 1.107 22 M CB -1.563 31.085 32.600 0.081 0.000 1.356 22 M HN -0.121 nan 8.290 nan 0.000 0.406 23 P HA -0.073 nan 4.420 nan 0.000 0.218 23 P C 1.222 178.604 177.300 0.138 0.000 1.148 23 P CA 1.830 64.990 63.100 0.101 0.000 0.822 23 P CB -0.134 31.607 31.700 0.068 0.000 0.784 24 A N 0.045 122.948 122.820 0.140 0.000 1.897 24 A HA -0.173 4.147 4.320 -0.001 0.000 0.215 24 A C 2.035 179.766 177.584 0.244 0.000 1.181 24 A CA 1.465 53.608 52.037 0.177 0.000 0.620 24 A CB -0.856 18.225 19.000 0.134 0.000 0.821 24 A HN 0.133 nan 8.150 nan 0.000 0.443 25 K N -0.117 120.418 120.400 0.226 0.000 2.097 25 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 25 K C 1.818 178.712 176.600 0.490 0.000 1.050 25 K CA 1.252 57.731 56.287 0.320 0.000 0.938 25 K CB -0.412 32.256 32.500 0.280 0.000 0.718 25 K HN 0.435 nan 8.250 nan 0.000 0.442 26 L N 0.971 122.410 121.223 0.360 0.000 2.083 26 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 26 L C 2.215 179.294 176.870 0.347 0.000 1.083 26 L CA 1.237 56.286 54.840 0.347 0.000 0.752 26 L CB -0.433 41.753 42.059 0.212 0.000 0.899 26 L HN 0.199 nan 8.230 nan 0.000 0.433 27 D N -0.804 119.782 120.400 0.311 0.000 2.144 27 D HA -0.246 4.394 4.640 -0.001 0.000 0.199 27 D C 1.937 178.474 176.300 0.394 0.000 0.984 27 D CA 1.045 55.231 54.000 0.310 0.000 0.834 27 D CB -0.063 40.911 40.800 0.289 0.000 0.955 27 D HN 0.288 nan 8.370 nan 0.000 0.465 28 W N -0.193 121.223 121.300 0.194 0.000 2.354 28 W HA -0.101 4.558 4.660 -0.001 0.000 0.315 28 W C 1.752 178.240 176.519 -0.052 0.000 1.206 28 W CA 1.331 58.670 57.345 -0.010 0.000 1.290 28 W CB -0.697 28.652 29.460 -0.183 0.000 1.152 28 W HN 0.054 nan 8.180 nan 0.000 0.489 29 W N 0.514 122.085 121.300 0.450 0.000 2.374 29 W HA -0.186 4.473 4.660 -0.001 0.000 0.288 29 W C 2.691 179.287 176.519 0.128 0.000 1.218 29 W CA 1.749 59.265 57.345 0.285 0.000 1.245 29 W CB -0.904 28.751 29.460 0.325 0.000 1.126 29 W HN 0.056 nan 8.180 nan 0.000 0.545 30 Q N 0.023 120.032 119.800 0.347 0.000 2.050 30 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 30 Q C 2.080 178.221 176.000 0.236 0.000 0.980 30 Q CA 2.176 58.140 55.803 0.269 0.000 0.840 30 Q CB -0.352 28.503 28.738 0.195 0.000 0.898 30 Q HN 0.121 nan 8.270 nan 0.000 0.424 31 S N 0.419 116.203 115.700 0.140 0.000 2.383 31 S HA -0.075 4.394 4.470 -0.001 0.000 0.227 31 S C 1.954 176.505 174.600 -0.081 0.000 1.026 31 S CA 0.861 59.115 58.200 0.089 0.000 0.981 31 S CB -0.260 63.031 63.200 0.152 0.000 0.818 31 S HN 0.566 nan 8.310 nan 0.000 0.472 32 A N 1.772 124.393 122.820 -0.333 0.000 1.902 32 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 32 A C 2.451 180.021 177.584 -0.025 0.000 1.181 32 A CA 2.174 53.961 52.037 -0.416 0.000 0.623 32 A CB -1.442 17.013 19.000 -0.908 0.000 0.818 32 A HN 0.634 nan 8.150 nan 0.000 0.443 33 T N -2.783 111.849 114.554 0.130 0.000 2.821 33 T HA 0.053 4.403 4.350 -0.001 0.000 0.267 33 T C 1.899 176.662 174.700 0.104 0.000 1.046 33 T CA 1.532 63.755 62.100 0.204 0.000 1.139 33 T CB -0.848 68.192 68.868 0.287 0.000 0.871 33 T HN 0.401 nan 8.240 nan 0.000 0.454 34 G N 1.556 110.385 108.800 0.048 0.000 2.418 34 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 34 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 34 G C 1.445 176.344 174.900 -0.001 0.000 1.158 34 G CA 0.905 45.919 45.100 -0.143 0.000 0.771 34 G HN 0.465 nan 8.290 nan 0.000 0.545 35 L N -0.124 121.144 121.223 0.075 0.000 1.994 35 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 35 L C 2.464 179.413 176.870 0.131 0.000 1.071 35 L CA 1.891 56.793 54.840 0.103 0.000 0.745 35 L CB -0.838 41.265 42.059 0.074 0.000 0.892 35 L HN 0.231 nan 8.230 nan 0.000 0.431 36 F N -0.014 119.960 119.950 0.041 0.000 2.043 36 F HA -0.289 4.237 4.527 -0.001 0.000 0.297 36 F C 2.145 178.032 175.800 0.146 0.000 1.121 36 F CA 2.259 60.322 58.000 0.105 0.000 1.199 36 F CB -0.613 38.454 39.000 0.111 0.000 0.968 36 F HN 0.070 nan 8.300 nan 0.000 0.478 37 L N 0.073 121.340 121.223 0.073 0.000 2.079 37 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 37 L C 2.791 179.673 176.870 0.020 0.000 1.081 37 L CA 1.333 56.168 54.840 -0.008 0.000 0.752 37 L CB -1.699 40.386 42.059 0.044 0.000 0.896 37 L HN 0.433 nan 8.230 nan 0.000 0.433 38 G N 0.213 109.024 108.800 0.018 0.000 2.421 38 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 38 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 38 G C 1.609 176.519 174.900 0.017 0.000 1.171 38 G CA 0.575 45.695 45.100 0.033 0.000 0.775 38 G HN 0.225 nan 8.290 nan 0.000 0.543 39 L N -0.766 120.462 121.223 0.008 0.000 2.027 39 L HA 0.032 4.372 4.340 -0.001 0.000 0.206 39 L C 2.572 179.423 176.870 -0.031 0.000 1.074 39 L CA 1.054 55.894 54.840 0.000 0.000 0.745 39 L CB -0.606 41.466 42.059 0.022 0.000 0.898 39 L HN 0.225 nan 8.230 nan 0.000 0.433 40 F N 0.839 120.641 119.950 -0.247 0.000 2.063 40 F HA -0.331 4.195 4.527 -0.001 0.000 0.298 40 F C 2.577 178.329 175.800 -0.081 0.000 1.109 40 F CA 1.779 59.642 58.000 -0.229 0.000 1.212 40 F CB -0.146 38.575 39.000 -0.464 0.000 0.973 40 F HN -0.017 nan 8.300 nan 0.000 0.480 41 M N 0.036 119.608 119.600 -0.047 0.000 2.358 41 M HA -0.177 4.302 4.480 -0.001 0.000 0.264 41 M C 2.265 178.428 176.300 -0.228 0.000 1.064 41 M CA 1.282 56.486 55.300 -0.160 0.000 1.093 41 M CB -1.272 31.289 32.600 -0.064 0.000 1.401 41 M HN 0.328 nan 8.290 nan 0.000 0.440 42 I N -0.594 119.851 120.570 -0.210 0.000 2.163 42 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 42 I C 2.572 178.412 176.117 -0.461 0.000 1.081 42 I CA 1.386 62.506 61.300 -0.300 0.000 1.353 42 I CB -0.970 36.941 38.000 -0.150 0.000 1.054 42 I HN 0.296 nan 8.210 nan 0.000 0.407 43 G N 0.057 108.695 108.800 -0.270 0.000 2.446 43 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 43 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 43 G C 1.641 176.308 174.900 -0.388 0.000 1.168 43 G CA 1.007 45.955 45.100 -0.253 0.000 0.771 43 G HN 0.434 nan 8.290 nan 0.000 0.551 44 H N 0.277 119.059 119.070 -0.480 0.000 2.357 44 H HA -0.170 4.386 4.556 -0.001 0.000 0.296 44 H C 2.366 177.514 175.328 -0.300 0.000 1.108 44 H CA 2.080 57.897 56.048 -0.385 0.000 1.273 44 H CB -0.184 29.269 29.762 -0.515 0.000 1.367 44 H HN 0.316 nan 8.280 nan 0.000 0.498 45 M N 0.046 119.533 119.600 -0.189 0.000 2.213 45 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 45 M C 1.513 177.621 176.300 -0.321 0.000 1.062 45 M CA 1.211 56.353 55.300 -0.264 0.000 1.105 45 M CB -0.643 31.710 32.600 -0.411 0.000 1.385 45 M HN 0.133 nan 8.290 nan 0.000 0.417 46 F N -0.670 119.105 119.950 -0.291 0.000 2.074 46 F HA -0.041 4.486 4.527 -0.001 0.000 0.293 46 F C 1.886 177.522 175.800 -0.273 0.000 1.116 46 F CA 1.399 59.198 58.000 -0.334 0.000 1.212 46 F CB -1.489 37.196 39.000 -0.525 0.000 0.998 46 F HN 0.046 nan 8.300 nan 0.000 0.471 47 F N -0.115 119.856 119.950 0.035 0.000 2.202 47 F HA -0.135 4.392 4.527 -0.001 0.000 0.301 47 F C 2.398 178.099 175.800 -0.164 0.000 1.082 47 F CA 0.635 58.570 58.000 -0.109 0.000 1.313 47 F CB -1.659 37.181 39.000 -0.267 0.000 1.024 47 F HN -0.231 nan 8.300 nan 0.000 0.495 48 V N -0.407 119.458 119.914 -0.082 0.000 2.871 48 V HA -0.154 3.965 4.120 -0.001 0.000 0.256 48 V C 2.035 178.165 176.094 0.060 0.000 1.082 48 V CA 1.711 63.943 62.300 -0.112 0.000 1.105 48 V CB -0.858 30.756 31.823 -0.349 0.000 0.713 48 V HN 0.471 nan 8.190 nan 0.000 0.473 49 S N -0.388 115.330 115.700 0.030 0.000 2.575 49 S HA -0.078 4.391 4.470 -0.001 0.000 0.215 49 S C 1.847 176.471 174.600 0.040 0.000 0.966 49 S CA 0.654 58.882 58.200 0.047 0.000 0.911 49 S CB -0.370 62.836 63.200 0.010 0.000 0.780 49 S HN 0.695 nan 8.310 nan 0.000 0.514 50 T N 0.485 115.077 114.554 0.063 0.000 2.929 50 T HA 0.037 4.387 4.350 -0.001 0.000 0.271 50 T C 1.540 176.240 174.700 -0.000 0.000 1.085 50 T CA 0.798 62.934 62.100 0.061 0.000 1.125 50 T CB -0.812 68.125 68.868 0.115 0.000 0.874 50 T HN 0.499 nan 8.240 nan 0.000 0.494 51 I N 0.519 121.054 120.570 -0.059 0.000 2.530 51 I HA -0.101 4.069 4.170 -0.001 0.000 0.257 51 I C 1.899 177.924 176.117 -0.153 0.000 1.179 51 I CA 1.183 62.372 61.300 -0.185 0.000 1.440 51 I CB -0.100 37.590 38.000 -0.517 0.000 1.087 51 I HN 0.301 nan 8.210 nan 0.000 0.440 52 L N 0.109 121.274 121.223 -0.097 0.000 2.291 52 L HA -0.112 4.227 4.340 -0.001 0.000 0.214 52 L C 1.885 178.725 176.870 -0.050 0.000 1.120 52 L CA 0.666 55.462 54.840 -0.073 0.000 0.799 52 L CB -0.338 41.694 42.059 -0.045 0.000 0.925 52 L HN 0.273 nan 8.230 nan 0.000 0.446 53 L N 0.130 121.333 121.223 -0.033 0.000 2.627 53 L HA 0.281 4.621 4.340 -0.001 0.000 0.232 53 L C 0.608 177.460 176.870 -0.031 0.000 1.150 53 L CA -0.129 54.697 54.840 -0.023 0.000 0.917 53 L CB -0.651 41.408 42.059 -0.000 0.000 1.104 53 L HN 0.327 nan 8.230 nan 0.000 0.445 54 G N -0.053 108.719 108.800 -0.048 0.000 2.784 54 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.686 54 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.686 54 G C -0.245 174.627 174.900 -0.046 0.000 1.156 54 G CA -0.559 44.512 45.100 -0.049 0.000 0.757 54 G HN 0.195 nan 8.290 nan 0.000 0.642 55 D N 0.783 121.150 120.400 -0.056 0.000 2.172 55 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 55 D C 2.294 178.581 176.300 -0.022 0.000 0.999 55 D CA 2.048 56.016 54.000 -0.053 0.000 0.856 55 D CB 0.022 40.791 40.800 -0.052 0.000 0.934 55 D HN 0.500 nan 8.370 nan 0.000 0.453 56 N N -0.388 118.308 118.700 -0.005 0.000 2.058 56 N HA -0.116 4.624 4.740 -0.001 0.000 0.191 56 N C 1.830 177.378 175.510 0.064 0.000 1.037 56 N CA 0.860 53.923 53.050 0.023 0.000 0.848 56 N CB -0.469 38.020 38.487 0.004 0.000 1.021 56 N HN 0.044 nan 8.380 nan 0.000 0.422 57 V N 1.121 121.063 119.914 0.047 0.000 2.255 57 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 57 V C 2.316 178.516 176.094 0.176 0.000 1.051 57 V CA 1.505 63.871 62.300 0.110 0.000 1.018 57 V CB -0.523 31.332 31.823 0.054 0.000 0.641 57 V HN 0.406 nan 8.190 nan 0.000 0.445 58 M N -0.730 118.920 119.600 0.082 0.000 2.149 58 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 58 M C 2.153 178.484 176.300 0.052 0.000 1.064 58 M CA 1.959 57.294 55.300 0.058 0.000 1.102 58 M CB -0.323 32.276 32.600 -0.002 0.000 1.369 58 M HN 0.314 nan 8.290 nan 0.000 0.408 59 L N -1.488 119.759 121.223 0.040 0.000 2.083 59 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 59 L C 2.244 179.150 176.870 0.060 0.000 1.083 59 L CA 1.372 56.206 54.840 -0.009 0.000 0.752 59 L CB -0.703 41.306 42.059 -0.084 0.000 0.899 59 L HN 0.479 nan 8.230 nan 0.000 0.433 60 W N 0.742 122.018 121.300 -0.041 0.000 2.353 60 W HA -0.229 4.430 4.660 -0.001 0.000 0.319 60 W C 2.549 179.063 176.519 -0.008 0.000 1.207 60 W CA 2.590 59.924 57.345 -0.018 0.000 1.291 60 W CB -0.692 28.763 29.460 -0.008 0.000 1.159 60 W HN 0.058 nan 8.180 nan 0.000 0.478 61 V N -1.138 118.776 119.914 0.002 0.000 2.282 61 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 61 V C 1.917 177.874 176.094 -0.229 0.000 1.057 61 V CA 2.818 64.981 62.300 -0.229 0.000 1.032 61 V CB -1.948 29.847 31.823 -0.047 0.000 0.645 61 V HN 0.259 nan 8.190 nan 0.000 0.447 62 T N 0.493 114.968 114.554 -0.132 0.000 2.607 62 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 62 T C 1.909 176.591 174.700 -0.030 0.000 1.049 62 T CA 2.565 64.617 62.100 -0.080 0.000 1.162 62 T CB -0.415 68.424 68.868 -0.047 0.000 0.863 62 T HN 0.610 nan 8.240 nan 0.000 0.424 63 K N 0.678 121.027 120.400 -0.084 0.000 2.032 63 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 63 K C 2.260 178.777 176.600 -0.138 0.000 1.048 63 K CA 1.228 57.465 56.287 -0.084 0.000 0.927 63 K CB -0.154 32.297 32.500 -0.080 0.000 0.712 63 K HN 0.060 nan 8.250 nan 0.000 0.441 64 K N 0.715 120.927 120.400 -0.314 0.000 2.525 64 K HA -0.013 4.306 4.320 -0.001 0.000 0.192 64 K C -0.338 176.124 176.600 -0.230 0.000 1.029 64 K CA 0.108 56.170 56.287 -0.375 0.000 1.029 64 K CB -0.232 31.774 32.500 -0.823 0.000 0.814 64 K HN -0.064 nan 8.250 nan 0.000 0.503 65 F N 3.070 122.832 119.950 -0.313 0.000 2.445 65 F HA 0.182 4.708 4.527 -0.001 0.000 0.359 65 F C -0.374 175.330 175.800 -0.159 0.000 1.101 65 F CA -0.500 57.337 58.000 -0.271 0.000 1.177 65 F CB 0.169 39.010 39.000 -0.264 0.000 1.110 65 F HN 0.163 nan 8.300 nan 0.000 0.522 66 E N 6.807 126.609 120.200 -0.664 0.000 5.927 66 E HA -0.225 4.124 4.350 -0.001 0.000 0.230 66 E C -0.296 176.161 176.600 -0.238 0.000 1.566 66 E CA 0.590 56.677 56.400 -0.520 0.000 1.286 66 E CB -1.141 28.177 29.700 -0.638 0.000 0.975 66 E HN 0.905 nan 8.360 nan 0.000 0.314 67 L N 1.452 122.577 121.223 -0.164 0.000 3.181 67 L HA -0.276 4.063 4.340 -0.001 0.000 0.569 67 L C 0.891 177.750 176.870 -0.018 0.000 1.002 67 L CA 1.425 56.226 54.840 -0.065 0.000 1.276 67 L CB -0.573 41.449 42.059 -0.061 0.000 1.285 67 L HN 0.754 nan 8.230 nan 0.000 0.642 68 D N 1.263 121.675 120.400 0.021 0.000 2.335 68 D HA 0.023 4.662 4.640 -0.001 0.000 0.284 68 D C 1.079 177.434 176.300 0.092 0.000 1.096 68 D CA -0.101 53.916 54.000 0.028 0.000 0.844 68 D CB 0.196 40.975 40.800 -0.035 0.000 1.454 68 D HN 0.354 nan 8.370 nan 0.000 0.526 69 F N 1.234 121.165 119.950 -0.030 0.000 2.187 69 F HA 0.235 4.761 4.527 -0.001 0.000 0.295 69 F C 1.752 177.563 175.800 0.019 0.000 1.091 69 F CA 0.804 58.796 58.000 -0.013 0.000 1.308 69 F CB -0.285 38.705 39.000 -0.016 0.000 1.030 69 F HN 0.035 nan 8.300 nan 0.000 0.487 70 I N -1.021 119.542 120.570 -0.012 0.000 2.423 70 I HA -0.191 3.978 4.170 -0.001 0.000 0.254 70 I C -0.476 175.662 176.117 0.034 0.000 1.151 70 I CA 1.225 62.483 61.300 -0.069 0.000 1.421 70 I CB 0.046 38.055 38.000 0.016 0.000 1.079 70 I HN 0.106 nan 8.210 nan 0.000 0.431 71 F N 0.943 120.819 119.950 -0.122 0.000 3.152 71 F HA 0.266 4.792 4.527 -0.001 0.000 0.367 71 F C 0.775 176.544 175.800 -0.051 0.000 1.272 71 F CA -1.035 56.912 58.000 -0.089 0.000 1.172 71 F CB 0.586 39.551 39.000 -0.059 0.000 1.552 71 F HN -0.063 nan 8.300 nan 0.000 0.616 72 E N 2.657 122.615 120.200 -0.403 0.000 2.267 72 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 72 E C 2.004 178.340 176.600 -0.440 0.000 0.998 72 E CA 1.079 57.287 56.400 -0.321 0.000 0.830 72 E CB 0.136 29.693 29.700 -0.239 0.000 0.751 72 E HN 0.904 nan 8.360 nan 0.000 0.491 73 G N 0.597 108.788 108.800 -1.014 0.000 2.639 73 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 73 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 73 G C 1.031 175.841 174.900 -0.150 0.000 1.267 73 G CA 1.280 45.963 45.100 -0.695 0.000 0.801 73 G HN 0.478 nan 8.290 nan 0.000 0.592 74 G N -1.627 107.231 108.800 0.096 0.000 3.858 74 G HA2 0.259 4.218 3.960 -0.001 0.000 0.114 74 G HA3 0.259 4.218 3.960 -0.001 0.000 0.114 74 G C -0.173 174.850 174.900 0.204 0.000 1.120 74 G CA 0.313 45.498 45.100 0.141 0.000 1.226 74 G HN 0.523 nan 8.290 nan 0.000 0.471 75 K N 0.436 120.969 120.400 0.221 0.000 3.353 75 K HA -0.119 4.200 4.320 -0.001 0.000 0.272 75 K C -2.270 174.380 176.600 0.082 0.000 1.071 75 K CA 0.523 56.889 56.287 0.132 0.000 0.789 75 K CB -0.742 31.829 32.500 0.117 0.000 1.325 75 K HN 0.295 nan 8.250 nan 0.000 0.464 76 P HA -0.108 nan 4.420 nan 0.000 0.234 76 P C 1.024 178.363 177.300 0.065 0.000 1.162 76 P CA 0.676 63.819 63.100 0.072 0.000 0.759 76 P CB 0.090 31.833 31.700 0.072 0.000 0.813 77 I N -1.139 119.466 120.570 0.059 0.000 2.530 77 I HA -0.201 3.969 4.170 -0.001 0.000 0.257 77 I C 2.127 178.295 176.117 0.085 0.000 1.179 77 I CA 1.103 62.442 61.300 0.065 0.000 1.440 77 I CB -0.752 37.277 38.000 0.049 0.000 1.087 77 I HN -0.013 nan 8.210 nan 0.000 0.440 78 V N -2.116 117.826 119.914 0.047 0.000 2.453 78 V HA -0.112 4.008 4.120 -0.001 0.000 0.247 78 V C 2.292 178.423 176.094 0.061 0.000 1.048 78 V CA 1.149 63.460 62.300 0.019 0.000 1.049 78 V CB -0.926 30.851 31.823 -0.076 0.000 0.672 78 V HN 0.219 nan 8.190 nan 0.000 0.457 79 V N 1.133 121.088 119.914 0.069 0.000 2.490 79 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 79 V C 2.819 179.002 176.094 0.149 0.000 1.061 79 V CA 2.299 64.677 62.300 0.130 0.000 1.064 79 V CB -0.826 31.096 31.823 0.165 0.000 0.670 79 V HN 0.623 nan 8.190 nan 0.000 0.461 80 S N -0.251 115.524 115.700 0.124 0.000 2.368 80 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 80 S C 1.785 176.474 174.600 0.148 0.000 1.029 80 S CA 1.480 59.742 58.200 0.103 0.000 0.988 80 S CB -0.415 62.827 63.200 0.070 0.000 0.838 80 S HN 0.573 nan 8.310 nan 0.000 0.462 81 F N 2.001 121.977 119.950 0.045 0.000 2.186 81 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 81 F C 1.848 177.709 175.800 0.102 0.000 1.090 81 F CA 0.612 58.646 58.000 0.057 0.000 1.307 81 F CB -0.395 38.616 39.000 0.018 0.000 1.019 81 F HN 0.126 nan 8.300 nan 0.000 0.489 82 L N 0.410 121.862 121.223 0.382 0.000 2.056 82 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 82 L C 2.405 179.463 176.870 0.313 0.000 1.078 82 L CA 2.034 57.075 54.840 0.335 0.000 0.749 82 L CB -1.291 40.905 42.059 0.230 0.000 0.901 82 L HN 0.098 nan 8.230 nan 0.000 0.433 83 A N -0.588 122.371 122.820 0.232 0.000 1.930 83 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 83 A C 2.437 180.130 177.584 0.182 0.000 1.175 83 A CA 1.555 53.692 52.037 0.168 0.000 0.627 83 A CB -1.053 18.007 19.000 0.100 0.000 0.815 83 A HN 0.551 nan 8.150 nan 0.000 0.443 84 A N -0.948 121.962 122.820 0.151 0.000 1.877 84 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 84 A C 2.034 179.693 177.584 0.126 0.000 1.186 84 A CA 1.621 53.716 52.037 0.096 0.000 0.620 84 A CB -0.751 18.187 19.000 -0.103 0.000 0.822 84 A HN 0.642 nan 8.150 nan 0.000 0.443 85 F N 0.939 120.890 119.950 0.002 0.000 2.046 85 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 85 F C 2.295 178.138 175.800 0.073 0.000 1.123 85 F CA 2.173 60.190 58.000 0.029 0.000 1.199 85 F CB -0.500 38.566 39.000 0.109 0.000 0.972 85 F HN 0.024 nan 8.300 nan 0.000 0.474 86 V N -0.052 119.960 119.914 0.163 0.000 2.469 86 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 86 V C 2.259 178.382 176.094 0.048 0.000 1.064 86 V CA 1.857 64.164 62.300 0.012 0.000 1.066 86 V CB -1.040 30.680 31.823 -0.172 0.000 0.667 86 V HN 0.377 nan 8.190 nan 0.000 0.461 87 F N 1.299 121.219 119.950 -0.049 0.000 2.146 87 F HA -0.078 4.449 4.527 -0.001 0.000 0.298 87 F C 2.338 178.161 175.800 0.039 0.000 1.096 87 F CA 0.933 58.934 58.000 0.001 0.000 1.275 87 F CB -0.924 38.076 39.000 -0.001 0.000 1.008 87 F HN 0.105 nan 8.300 nan 0.000 0.480 88 A N -0.367 122.542 122.820 0.149 0.000 1.883 88 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 88 A C 2.371 179.928 177.584 -0.045 0.000 1.186 88 A CA 2.179 54.197 52.037 -0.032 0.000 0.624 88 A CB -1.329 17.564 19.000 -0.179 0.000 0.822 88 A HN 0.203 nan 8.150 nan 0.000 0.444 89 V N -1.347 118.479 119.914 -0.146 0.000 2.427 89 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 89 V C 2.250 178.433 176.094 0.148 0.000 1.051 89 V CA 1.901 64.147 62.300 -0.089 0.000 1.048 89 V CB -0.967 30.721 31.823 -0.224 0.000 0.666 89 V HN 0.610 nan 8.190 nan 0.000 0.456 90 F N 0.609 120.592 119.950 0.055 0.000 2.134 90 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 90 F C 2.066 177.955 175.800 0.147 0.000 1.097 90 F CA 1.679 59.740 58.000 0.101 0.000 1.264 90 F CB -0.145 38.892 39.000 0.062 0.000 1.001 90 F HN 0.057 nan 8.300 nan 0.000 0.479 91 I N -0.175 120.557 120.570 0.270 0.000 2.233 91 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 91 I C 2.687 178.850 176.117 0.076 0.000 1.093 91 I CA 1.063 62.450 61.300 0.145 0.000 1.380 91 I CB -0.966 37.122 38.000 0.146 0.000 1.067 91 I HN 0.196 nan 8.210 nan 0.000 0.413 92 A N 0.391 123.247 122.820 0.061 0.000 1.883 92 A HA -0.328 3.992 4.320 -0.001 0.000 0.217 92 A C 2.209 179.884 177.584 0.151 0.000 1.186 92 A CA 2.330 54.409 52.037 0.070 0.000 0.624 92 A CB -1.080 17.928 19.000 0.013 0.000 0.822 92 A HN 0.555 nan 8.150 nan 0.000 0.444 93 H N 0.020 119.111 119.070 0.036 0.000 2.352 93 H HA 0.015 4.570 4.556 -0.001 0.000 0.299 93 H C 2.117 177.407 175.328 -0.064 0.000 1.097 93 H CA 2.065 58.120 56.048 0.012 0.000 1.311 93 H CB -0.337 29.420 29.762 -0.009 0.000 1.377 93 H HN 0.376 nan 8.280 nan 0.000 0.504 94 A N -0.057 122.605 122.820 -0.264 0.000 1.933 94 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 94 A C 2.359 179.877 177.584 -0.110 0.000 1.175 94 A CA 1.398 53.206 52.037 -0.381 0.000 0.628 94 A CB -1.222 17.508 19.000 -0.449 0.000 0.814 94 A HN 0.561 nan 8.150 nan 0.000 0.444 95 F N 0.541 120.428 119.950 -0.105 0.000 2.075 95 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 95 F C 1.956 177.716 175.800 -0.066 0.000 1.113 95 F CA 1.824 59.806 58.000 -0.031 0.000 1.218 95 F CB -0.313 38.678 39.000 -0.015 0.000 0.984 95 F HN 0.140 nan 8.300 nan 0.000 0.472 96 L N -0.251 120.973 121.223 0.003 0.000 2.027 96 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 96 L C 2.713 179.463 176.870 -0.200 0.000 1.074 96 L CA 1.221 56.011 54.840 -0.083 0.000 0.745 96 L CB -1.181 40.928 42.059 0.083 0.000 0.898 96 L HN 0.211 nan 8.230 nan 0.000 0.433 97 A N -0.637 121.991 122.820 -0.320 0.000 2.121 97 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 97 A C 2.283 179.555 177.584 -0.521 0.000 1.154 97 A CA 1.217 53.014 52.037 -0.399 0.000 0.679 97 A CB -0.527 18.109 19.000 -0.606 0.000 0.795 97 A HN 0.440 nan 8.150 nan 0.000 0.458 98 M N -0.385 118.926 119.600 -0.483 0.000 2.213 98 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 98 M C 1.970 178.076 176.300 -0.324 0.000 1.062 98 M CA 1.439 56.440 55.300 -0.497 0.000 1.105 98 M CB -0.157 32.390 32.600 -0.089 0.000 1.385 98 M HN 0.408 nan 8.290 nan 0.000 0.417 99 R N -0.184 120.170 120.500 -0.244 0.000 2.200 99 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 99 R C 1.481 177.742 176.300 -0.064 0.000 1.127 99 R CA 0.960 56.982 56.100 -0.131 0.000 0.989 99 R CB -0.227 29.997 30.300 -0.126 0.000 0.869 99 R HN 0.163 nan 8.270 nan 0.000 0.459 100 K N -0.481 119.853 120.400 -0.110 0.000 2.404 100 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 100 K C -0.393 176.353 176.600 0.243 0.000 1.023 100 K CA 0.097 56.414 56.287 0.050 0.000 1.094 100 K CB 0.214 32.783 32.500 0.114 0.000 0.841 100 K HN -0.118 nan 8.250 nan 0.000 0.523 101 F N 1.388 121.425 119.950 0.144 0.000 2.450 101 F HA 0.212 4.738 4.527 -0.001 0.000 0.339 101 F C -1.607 174.268 175.800 0.126 0.000 1.146 101 F CA -2.871 55.204 58.000 0.125 0.000 1.267 101 F CB -0.227 38.801 39.000 0.046 0.000 1.178 101 F HN -0.132 nan 8.300 nan 0.000 0.585 102 P HA 0.107 nan 4.420 nan 0.000 0.271 102 P C 0.251 177.676 177.300 0.208 0.000 1.216 102 P CA 0.126 63.360 63.100 0.224 0.000 0.771 102 P CB 0.711 32.548 31.700 0.228 0.000 0.864 103 I N 1.977 122.644 120.570 0.161 0.000 4.082 103 I HA 0.148 4.317 4.170 -0.001 0.000 0.337 103 I C -0.023 176.159 176.117 0.108 0.000 1.352 103 I CA 0.147 61.524 61.300 0.129 0.000 1.097 103 I CB -0.246 37.819 38.000 0.109 0.000 1.048 103 I HN 0.399 nan 8.210 nan 0.000 0.393 104 N N -3.211 115.568 118.700 0.131 0.000 2.853 104 N HA 0.092 4.831 4.740 -0.001 0.000 0.258 104 N C 0.462 176.084 175.510 0.187 0.000 1.444 104 N CA -0.704 52.427 53.050 0.135 0.000 0.837 104 N CB 0.114 38.668 38.487 0.112 0.000 1.489 104 N HN -0.111 nan 8.380 nan 0.000 0.529 105 Y N 0.425 120.766 120.300 0.068 0.000 2.081 105 Y HA -0.101 4.449 4.550 -0.001 0.000 0.280 105 Y C 2.095 178.077 175.900 0.136 0.000 1.163 105 Y CA 1.916 60.063 58.100 0.078 0.000 1.135 105 Y CB -0.076 38.402 38.460 0.030 0.000 0.970 105 Y HN 0.475 nan 8.280 nan 0.000 0.498 106 R N 0.412 120.857 120.500 -0.091 0.000 2.080 106 R HA -0.208 4.132 4.340 -0.001 0.000 0.236 106 R C 2.266 178.521 176.300 -0.075 0.000 1.137 106 R CA 2.187 58.189 56.100 -0.164 0.000 0.943 106 R CB -0.743 29.547 30.300 -0.015 0.000 0.846 106 R HN 0.602 nan 8.270 nan 0.000 0.431 107 Q N -1.063 118.758 119.800 0.034 0.000 2.096 107 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 107 Q C 1.947 178.031 176.000 0.140 0.000 0.982 107 Q CA 1.793 57.647 55.803 0.086 0.000 0.850 107 Q CB -0.306 28.498 28.738 0.110 0.000 0.901 107 Q HN 0.354 nan 8.270 nan 0.000 0.422 108 Y N 1.275 121.600 120.300 0.042 0.000 2.089 108 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 108 Y C 2.146 178.057 175.900 0.019 0.000 1.139 108 Y CA 1.536 59.695 58.100 0.099 0.000 1.123 108 Y CB -0.474 38.049 38.460 0.104 0.000 0.980 108 Y HN 0.129 nan 8.280 nan 0.000 0.493 109 L N -0.468 120.826 121.223 0.117 0.000 1.989 109 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 109 L C 2.348 179.174 176.870 -0.075 0.000 1.071 109 L CA 2.763 57.580 54.840 -0.038 0.000 0.749 109 L CB -1.473 40.352 42.059 -0.391 0.000 0.890 109 L HN 0.305 nan 8.230 nan 0.000 0.431 110 T N -1.004 113.499 114.554 -0.084 0.000 2.720 110 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 110 T C 1.589 176.264 174.700 -0.041 0.000 1.037 110 T CA 1.949 64.011 62.100 -0.063 0.000 1.144 110 T CB -0.459 68.375 68.868 -0.056 0.000 0.864 110 T HN 0.459 nan 8.240 nan 0.000 0.444 111 F N 1.405 121.272 119.950 -0.139 0.000 2.206 111 F HA 0.144 4.670 4.527 -0.001 0.000 0.298 111 F C 2.306 177.947 175.800 -0.264 0.000 1.090 111 F CA 1.224 59.139 58.000 -0.140 0.000 1.323 111 F CB -0.130 38.820 39.000 -0.082 0.000 1.028 111 F HN -0.040 nan 8.300 nan 0.000 0.492 112 K N -0.437 119.827 120.400 -0.226 0.000 2.057 112 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 112 K C 1.928 178.339 176.600 -0.316 0.000 1.049 112 K CA 1.906 57.921 56.287 -0.453 0.000 0.931 112 K CB -0.347 31.890 32.500 -0.439 0.000 0.714 112 K HN 0.233 nan 8.250 nan 0.000 0.440 113 T N -0.365 114.074 114.554 -0.191 0.000 2.788 113 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 113 T C 1.568 176.177 174.700 -0.152 0.000 1.044 113 T CA 1.685 63.704 62.100 -0.135 0.000 1.139 113 T CB -0.411 68.409 68.868 -0.079 0.000 0.867 113 T HN 0.408 nan 8.240 nan 0.000 0.454 114 H N 1.423 120.308 119.070 -0.309 0.000 2.321 114 H HA 0.062 4.617 4.556 -0.001 0.000 0.300 114 H C 2.321 177.426 175.328 -0.371 0.000 1.087 114 H CA 1.814 57.658 56.048 -0.340 0.000 1.319 114 H CB -0.119 29.382 29.762 -0.436 0.000 1.379 114 H HN 0.252 nan 8.280 nan 0.000 0.501 115 K N -0.089 119.999 120.400 -0.519 0.000 2.032 115 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 115 K C 1.394 177.808 176.600 -0.310 0.000 1.048 115 K CA 2.020 58.027 56.287 -0.466 0.000 0.927 115 K CB -0.036 32.171 32.500 -0.489 0.000 0.712 115 K HN 0.339 nan 8.250 nan 0.000 0.441 116 D N 0.621 120.862 120.400 -0.264 0.000 2.178 116 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 116 D C 1.970 178.178 176.300 -0.154 0.000 0.974 116 D CA 0.812 54.708 54.000 -0.173 0.000 0.841 116 D CB 0.019 40.737 40.800 -0.137 0.000 0.953 116 D HN 0.264 nan 8.370 nan 0.000 0.478 117 L N -0.071 121.040 121.223 -0.188 0.000 2.095 117 L HA -0.052 4.287 4.340 -0.001 0.000 0.204 117 L C 2.438 179.196 176.870 -0.187 0.000 1.080 117 L CA 0.539 55.283 54.840 -0.159 0.000 0.759 117 L CB -0.157 41.816 42.059 -0.143 0.000 0.914 117 L HN -0.003 nan 8.230 nan 0.000 0.439 118 M N -0.326 119.094 119.600 -0.299 0.000 2.099 118 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 118 M C 0.768 176.995 176.300 -0.122 0.000 1.067 118 M CA 1.183 56.319 55.300 -0.274 0.000 1.124 118 M CB -0.715 31.609 32.600 -0.459 0.000 1.353 118 M HN 0.173 nan 8.290 nan 0.000 0.410 119 R N 0.690 121.126 120.500 -0.106 0.000 3.333 119 R HA -0.183 4.157 4.340 -0.001 0.000 0.256 119 R C 0.012 176.315 176.300 0.005 0.000 1.010 119 R CA 0.290 56.361 56.100 -0.048 0.000 0.680 119 R CB -2.485 27.789 30.300 -0.044 0.000 1.102 119 R HN 0.542 nan 8.270 nan 0.000 0.440 120 H N -0.699 118.318 119.070 -0.090 0.000 2.541 120 H HA 0.206 4.762 4.556 -0.001 0.000 0.316 120 H C 1.343 176.672 175.328 0.001 0.000 1.043 120 H CA 0.371 56.389 56.048 -0.051 0.000 1.232 120 H CB 1.266 30.983 29.762 -0.074 0.000 1.406 120 H HN 0.288 nan 8.280 nan 0.000 0.469 121 G N 4.348 112.903 108.800 -0.409 0.000 2.672 121 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 121 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 121 G C 1.025 175.808 174.900 -0.194 0.000 1.238 121 G CA 0.986 45.924 45.100 -0.269 0.000 0.791 121 G HN 0.647 nan 8.290 nan 0.000 0.606 122 D N -0.278 119.920 120.400 -0.335 0.000 2.265 122 D HA -0.039 4.601 4.640 -0.001 0.000 0.208 122 D C 2.644 179.102 176.300 0.262 0.000 0.977 122 D CA 1.284 55.317 54.000 0.054 0.000 0.871 122 D CB -0.333 40.572 40.800 0.174 0.000 0.925 122 D HN 0.294 nan 8.370 nan 0.000 0.485 123 T N -0.469 114.288 114.554 0.338 0.000 2.851 123 T HA -0.056 4.294 4.350 -0.001 0.000 0.262 123 T C 2.004 176.967 174.700 0.438 0.000 1.043 123 T CA 1.195 63.550 62.100 0.424 0.000 1.140 123 T CB -0.243 68.826 68.868 0.335 0.000 0.872 123 T HN 0.111 nan 8.240 nan 0.000 0.446 124 T N 2.661 117.380 114.554 0.274 0.000 2.746 124 T HA 0.075 4.424 4.350 -0.001 0.000 0.267 124 T C 1.922 176.833 174.700 0.352 0.000 1.039 124 T CA 0.786 63.056 62.100 0.282 0.000 1.142 124 T CB -0.411 68.542 68.868 0.141 0.000 0.866 124 T HN 0.240 nan 8.240 nan 0.000 0.444 125 L N -0.779 120.606 121.223 0.270 0.000 2.265 125 L HA -0.073 4.266 4.340 -0.001 0.000 0.215 125 L C 2.303 179.344 176.870 0.284 0.000 1.117 125 L CA 1.054 56.035 54.840 0.235 0.000 0.782 125 L CB -0.358 41.809 42.059 0.181 0.000 0.914 125 L HN 0.425 nan 8.230 nan 0.000 0.441 126 W N -0.034 121.418 121.300 0.252 0.000 2.418 126 W HA -0.193 4.467 4.660 -0.001 0.000 0.292 126 W C 2.433 179.123 176.519 0.285 0.000 1.213 126 W CA 0.867 58.355 57.345 0.238 0.000 1.283 126 W CB -0.296 29.323 29.460 0.265 0.000 1.119 126 W HN 0.195 nan 8.180 nan 0.000 0.542 127 W N 0.936 122.382 121.300 0.244 0.000 2.358 127 W HA -0.249 4.410 4.660 -0.001 0.000 0.303 127 W C 1.805 178.280 176.519 -0.073 0.000 1.208 127 W CA 1.904 59.296 57.345 0.077 0.000 1.274 127 W CB -0.635 29.000 29.460 0.291 0.000 1.138 127 W HN -0.152 nan 8.180 nan 0.000 0.515 128 I N 0.833 121.451 120.570 0.079 0.000 2.226 128 I HA -0.372 3.798 4.170 -0.001 0.000 0.245 128 I C 2.639 178.703 176.117 -0.089 0.000 1.100 128 I CA 1.486 62.775 61.300 -0.019 0.000 1.374 128 I CB -0.705 37.350 38.000 0.093 0.000 1.057 128 I HN 0.077 nan 8.210 nan 0.000 0.413 129 Q N 0.549 120.261 119.800 -0.146 0.000 2.030 129 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 129 Q C 2.489 178.408 176.000 -0.136 0.000 0.986 129 Q CA 2.039 57.740 55.803 -0.171 0.000 0.843 129 Q CB -0.303 28.204 28.738 -0.385 0.000 0.904 129 Q HN 0.601 nan 8.270 nan 0.000 0.420 130 A N 0.820 123.340 122.820 -0.500 0.000 1.877 130 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 130 A C 2.035 179.515 177.584 -0.174 0.000 1.186 130 A CA 1.637 53.477 52.037 -0.329 0.000 0.620 130 A CB -0.622 17.927 19.000 -0.751 0.000 0.822 130 A HN 0.449 nan 8.150 nan 0.000 0.443 131 M N 0.261 119.612 119.600 -0.415 0.000 2.067 131 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 131 M C 2.356 178.627 176.300 -0.048 0.000 1.069 131 M CA 2.498 57.611 55.300 -0.311 0.000 1.117 131 M CB -0.424 31.914 32.600 -0.438 0.000 1.334 131 M HN 0.628 nan 8.290 nan 0.000 0.407 132 T N -2.449 112.095 114.554 -0.016 0.000 2.867 132 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 132 T C 1.839 176.496 174.700 -0.073 0.000 1.057 132 T CA 1.263 63.377 62.100 0.024 0.000 1.136 132 T CB -1.399 67.532 68.868 0.105 0.000 0.874 132 T HN 0.549 nan 8.240 nan 0.000 0.466 133 G N 0.242 108.992 108.800 -0.083 0.000 2.408 133 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.217 133 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.217 133 G C 1.241 176.070 174.900 -0.118 0.000 1.150 133 G CA 0.566 45.504 45.100 -0.270 0.000 0.776 133 G HN 0.477 nan 8.290 nan 0.000 0.542 134 F N 2.451 122.394 119.950 -0.011 0.000 2.113 134 F HA 0.120 4.646 4.527 -0.001 0.000 0.297 134 F C 2.758 178.691 175.800 0.221 0.000 1.103 134 F CA 1.158 59.231 58.000 0.121 0.000 1.248 134 F CB -0.389 38.571 39.000 -0.067 0.000 0.999 134 F HN 0.216 nan 8.300 nan 0.000 0.475 135 A N 0.451 123.332 122.820 0.101 0.000 1.940 135 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 135 A C 2.262 179.904 177.584 0.097 0.000 1.176 135 A CA 1.874 53.980 52.037 0.116 0.000 0.631 135 A CB -0.871 18.189 19.000 0.101 0.000 0.814 135 A HN 0.499 nan 8.150 nan 0.000 0.446 136 M N -1.705 117.879 119.600 -0.026 0.000 2.632 136 M HA -0.041 4.438 4.480 -0.001 0.000 0.256 136 M C 1.499 177.816 176.300 0.028 0.000 1.080 136 M CA 0.701 56.007 55.300 0.011 0.000 1.084 136 M CB -0.374 32.212 32.600 -0.023 0.000 1.439 136 M HN 0.426 nan 8.290 nan 0.000 0.509 137 F N 0.177 119.971 119.950 -0.261 0.000 2.126 137 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 137 F C 1.704 177.202 175.800 -0.504 0.000 1.096 137 F CA 1.855 59.546 58.000 -0.515 0.000 1.255 137 F CB -0.500 37.837 39.000 -1.105 0.000 0.997 137 F HN 0.054 nan 8.300 nan 0.000 0.479 138 F N -1.435 118.576 119.950 0.102 0.000 2.317 138 F HA 0.064 4.591 4.527 -0.001 0.000 0.290 138 F C 2.120 177.936 175.800 0.028 0.000 1.075 138 F CA 0.408 58.429 58.000 0.035 0.000 1.380 138 F CB -1.032 37.937 39.000 -0.051 0.000 1.093 138 F HN -0.221 nan 8.300 nan 0.000 0.524 139 L N 0.191 121.534 121.223 0.200 0.000 2.005 139 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 139 L C 2.788 179.685 176.870 0.046 0.000 1.072 139 L CA 1.553 56.448 54.840 0.091 0.000 0.744 139 L CB -1.432 40.666 42.059 0.065 0.000 0.895 139 L HN 0.283 nan 8.230 nan 0.000 0.433 140 G N -0.864 107.965 108.800 0.049 0.000 2.422 140 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 140 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 140 G C 1.726 176.460 174.900 -0.277 0.000 1.146 140 G CA 0.901 45.923 45.100 -0.129 0.000 0.769 140 G HN 0.331 nan 8.290 nan 0.000 0.547 141 S N 0.040 115.698 115.700 -0.070 0.000 2.383 141 S HA -0.134 4.336 4.470 -0.001 0.000 0.229 141 S C 2.513 177.121 174.600 0.014 0.000 1.030 141 S CA 1.210 59.400 58.200 -0.017 0.000 1.002 141 S CB -0.244 63.093 63.200 0.229 0.000 0.829 141 S HN 0.221 nan 8.310 nan 0.000 0.467 142 V N 1.349 121.291 119.914 0.047 0.000 2.237 142 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 142 V C 2.271 178.411 176.094 0.077 0.000 1.046 142 V CA 2.343 64.690 62.300 0.078 0.000 1.007 142 V CB -0.907 30.941 31.823 0.042 0.000 0.638 142 V HN 0.533 nan 8.190 nan 0.000 0.445 143 H N 0.068 119.095 119.070 -0.071 0.000 2.352 143 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 143 H C 1.991 177.279 175.328 -0.067 0.000 1.097 143 H CA 2.000 58.026 56.048 -0.038 0.000 1.311 143 H CB -0.352 29.419 29.762 0.015 0.000 1.377 143 H HN 0.328 nan 8.280 nan 0.000 0.504 144 L N -1.091 119.922 121.223 -0.351 0.000 2.083 144 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 144 L C 2.182 178.923 176.870 -0.215 0.000 1.083 144 L CA 1.403 55.911 54.840 -0.554 0.000 0.752 144 L CB -0.543 40.767 42.059 -1.249 0.000 0.899 144 L HN 0.321 nan 8.230 nan 0.000 0.433 145 Y N 0.688 120.944 120.300 -0.074 0.000 2.184 145 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 145 Y C 2.389 178.327 175.900 0.063 0.000 1.129 145 Y CA 1.299 59.502 58.100 0.171 0.000 1.144 145 Y CB -0.103 38.490 38.460 0.221 0.000 0.995 145 Y HN -0.011 nan 8.280 nan 0.000 0.513 146 I N -0.608 119.976 120.570 0.024 0.000 2.179 146 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 146 I C 2.120 178.171 176.117 -0.111 0.000 1.088 146 I CA 1.208 62.485 61.300 -0.038 0.000 1.357 146 I CB -0.418 37.613 38.000 0.051 0.000 1.051 146 I HN 0.242 nan 8.210 nan 0.000 0.409 147 M N -0.435 119.070 119.600 -0.157 0.000 2.358 147 M HA -0.187 4.292 4.480 -0.001 0.000 0.264 147 M C 2.168 178.417 176.300 -0.086 0.000 1.064 147 M CA 1.606 56.818 55.300 -0.146 0.000 1.093 147 M CB -0.883 31.550 32.600 -0.278 0.000 1.401 147 M HN 0.401 nan 8.290 nan 0.000 0.440 148 M N -0.429 119.099 119.600 -0.120 0.000 2.501 148 M HA -0.053 4.426 4.480 -0.001 0.000 0.261 148 M C 1.411 177.616 176.300 -0.157 0.000 1.129 148 M CA 1.165 56.411 55.300 -0.090 0.000 1.126 148 M CB 0.089 32.667 32.600 -0.037 0.000 1.359 148 M HN 0.292 nan 8.290 nan 0.000 0.471 149 T N -2.782 111.615 114.554 -0.261 0.000 3.001 149 T HA 0.212 4.561 4.350 -0.001 0.000 0.251 149 T C 0.752 175.398 174.700 -0.091 0.000 1.040 149 T CA -0.157 61.807 62.100 -0.227 0.000 0.985 149 T CB 0.198 68.821 68.868 -0.408 0.000 1.011 149 T HN 0.481 nan 8.240 nan 0.000 0.509 150 Q N 1.256 121.012 119.800 -0.074 0.000 2.366 150 Q HA 0.233 4.573 4.340 -0.001 0.000 0.356 150 Q C -2.108 173.865 176.000 -0.045 0.000 0.866 150 Q CA -1.583 54.194 55.803 -0.044 0.000 1.109 150 Q CB 1.553 30.264 28.738 -0.045 0.000 1.361 150 Q HN 0.309 nan 8.270 nan 0.000 0.404 151 P HA -0.226 nan 4.420 nan 0.000 0.225 151 P C 0.969 178.269 177.300 -0.000 0.000 1.148 151 P CA 1.201 64.306 63.100 0.009 0.000 0.779 151 P CB 0.313 32.039 31.700 0.043 0.000 0.780 152 Q N 0.690 120.481 119.800 -0.016 0.000 2.415 152 Q HA 0.015 4.354 4.340 -0.001 0.000 0.206 152 Q C 0.709 176.639 176.000 -0.116 0.000 0.946 152 Q CA 1.011 56.804 55.803 -0.017 0.000 0.951 152 Q CB -1.044 27.724 28.738 0.050 0.000 1.026 152 Q HN 0.237 nan 8.270 nan 0.000 0.510 153 T N -2.285 112.174 114.554 -0.158 0.000 3.174 153 T HA 0.444 4.793 4.350 -0.001 0.000 0.269 153 T C 0.432 175.046 174.700 -0.144 0.000 1.017 153 T CA -0.475 61.499 62.100 -0.210 0.000 0.899 153 T CB -0.289 68.442 68.868 -0.227 0.000 1.077 153 T HN 0.162 nan 8.240 nan 0.000 0.552 154 I N 1.917 122.411 120.570 -0.127 0.000 2.315 154 I HA 0.680 4.850 4.170 -0.001 0.000 0.291 154 I C 0.802 176.824 176.117 -0.159 0.000 1.006 154 I CA -0.302 60.945 61.300 -0.088 0.000 1.265 154 I CB 1.113 39.090 38.000 -0.037 0.000 1.387 154 I HN 0.470 nan 8.210 nan 0.000 0.475 155 G N 5.861 114.597 108.800 -0.107 0.000 2.328 155 G HA2 0.221 4.180 3.960 -0.001 0.000 0.295 155 G HA3 0.221 4.180 3.960 -0.001 0.000 0.295 155 G C -2.885 172.079 174.900 0.108 0.000 1.413 155 G CA -0.593 44.491 45.100 -0.027 0.000 0.817 155 G HN 0.242 nan 8.290 nan 0.000 0.546 156 P HA -0.082 nan 4.420 nan 0.000 0.216 156 P C 2.034 179.380 177.300 0.076 0.000 1.153 156 P CA 2.625 65.746 63.100 0.035 0.000 0.858 156 P CB 0.176 31.862 31.700 -0.023 0.000 0.789 157 V N -5.460 114.567 119.914 0.188 0.000 2.795 157 V HA 0.066 4.185 4.120 -0.001 0.000 0.243 157 V C 2.046 178.275 176.094 0.226 0.000 1.069 157 V CA 1.259 63.677 62.300 0.197 0.000 1.089 157 V CB -1.070 30.886 31.823 0.221 0.000 0.756 157 V HN -0.064 nan 8.190 nan 0.000 0.471 158 S N 1.653 117.406 115.700 0.089 0.000 2.356 158 S HA -0.160 4.310 4.470 -0.001 0.000 0.223 158 S C 2.190 176.881 174.600 0.151 0.000 1.032 158 S CA 2.093 60.315 58.200 0.037 0.000 1.005 158 S CB -0.477 62.542 63.200 -0.303 0.000 0.867 158 S HN 0.706 nan 8.310 nan 0.000 0.449 159 S N 1.613 117.386 115.700 0.122 0.000 2.368 159 S HA -0.058 4.411 4.470 -0.001 0.000 0.225 159 S C 2.160 176.899 174.600 0.232 0.000 1.030 159 S CA 1.108 59.407 58.200 0.165 0.000 0.999 159 S CB -0.396 62.920 63.200 0.193 0.000 0.844 159 S HN 0.469 nan 8.310 nan 0.000 0.459 160 S N 1.028 116.907 115.700 0.297 0.000 2.419 160 S HA -0.049 4.420 4.470 -0.001 0.000 0.233 160 S C 1.429 176.125 174.600 0.160 0.000 1.016 160 S CA 0.832 59.166 58.200 0.223 0.000 0.974 160 S CB -0.362 62.913 63.200 0.126 0.000 0.786 160 S HN 0.540 nan 8.310 nan 0.000 0.492 161 F N 2.680 122.665 119.950 0.058 0.000 2.060 161 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 161 F C 2.424 178.275 175.800 0.084 0.000 1.120 161 F CA 1.639 59.671 58.000 0.053 0.000 1.205 161 F CB -0.536 38.546 39.000 0.137 0.000 0.986 161 F HN 0.005 nan 8.300 nan 0.000 0.470 162 R N -0.099 120.464 120.500 0.105 0.000 2.091 162 R HA -0.243 4.096 4.340 -0.001 0.000 0.238 162 R C 2.245 178.572 176.300 0.045 0.000 1.136 162 R CA 1.954 58.070 56.100 0.027 0.000 0.959 162 R CB -0.518 29.874 30.300 0.153 0.000 0.856 162 R HN 0.402 nan 8.270 nan 0.000 0.437 163 M N -0.021 119.647 119.600 0.114 0.000 2.073 163 M HA -0.158 4.321 4.480 -0.001 0.000 0.258 163 M C 1.669 178.021 176.300 0.086 0.000 1.070 163 M CA 1.885 57.282 55.300 0.162 0.000 1.103 163 M CB -0.088 32.573 32.600 0.102 0.000 1.321 163 M HN 0.095 nan 8.290 nan 0.000 0.405 164 V N -1.831 118.036 119.914 -0.078 0.000 2.484 164 V HA -0.041 4.078 4.120 -0.001 0.000 0.236 164 V C 2.223 178.132 176.094 -0.309 0.000 1.062 164 V CA 1.353 63.515 62.300 -0.230 0.000 1.081 164 V CB -0.675 30.981 31.823 -0.278 0.000 0.751 164 V HN 0.607 nan 8.190 nan 0.000 0.484 165 S N 0.291 115.792 115.700 -0.333 0.000 2.359 165 S HA -0.276 4.193 4.470 -0.001 0.000 0.222 165 S C 1.753 176.244 174.600 -0.182 0.000 1.038 165 S CA 2.233 60.204 58.200 -0.381 0.000 1.051 165 S CB -0.360 62.242 63.200 -0.996 0.000 0.944 165 S HN 0.688 nan 8.310 nan 0.000 0.433 166 E N -0.982 119.067 120.200 -0.252 0.000 2.511 166 E HA -0.011 4.338 4.350 -0.001 0.000 0.196 166 E C -0.717 176.026 176.600 0.238 0.000 1.066 166 E CA -0.080 56.323 56.400 0.005 0.000 0.871 166 E CB -0.094 29.581 29.700 -0.043 0.000 0.863 166 E HN 0.670 nan 8.360 nan 0.000 0.520 167 W N 0.058 121.360 121.300 0.003 0.000 5.820 167 W HA -0.232 4.427 4.660 -0.001 0.000 0.415 167 W C 0.893 177.354 176.519 -0.098 0.000 1.627 167 W CA 0.077 57.445 57.345 0.039 0.000 0.991 167 W CB -1.543 27.906 29.460 -0.019 0.000 2.842 167 W HN 0.210 nan 8.180 nan 0.000 1.416 168 M N 0.169 119.820 119.600 0.086 0.000 2.414 168 M HA 0.024 4.503 4.480 -0.001 0.000 0.251 168 M C 2.186 178.451 176.300 -0.059 0.000 1.116 168 M CA 0.574 55.810 55.300 -0.107 0.000 1.056 168 M CB -0.801 31.701 32.600 -0.164 0.000 1.388 168 M HN 0.594 nan 8.290 nan 0.000 0.487 169 W N 1.721 123.098 121.300 0.128 0.000 2.350 169 W HA -0.072 4.587 4.660 -0.001 0.000 0.289 169 W C -1.403 175.299 176.519 0.305 0.000 1.215 169 W CA 0.938 58.495 57.345 0.353 0.000 1.236 169 W CB -2.522 27.071 29.460 0.222 0.000 1.130 169 W HN 0.185 nan 8.180 nan 0.000 0.541 170 P HA -0.183 nan 4.420 nan 0.000 0.215 170 P C 2.376 179.528 177.300 -0.247 0.000 1.157 170 P CA 1.986 64.686 63.100 -0.665 0.000 0.863 170 P CB -0.411 30.830 31.700 -0.765 0.000 0.787 171 L N -2.044 119.039 121.223 -0.232 0.000 1.994 171 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 171 L C 2.324 179.146 176.870 -0.080 0.000 1.071 171 L CA 1.810 56.541 54.840 -0.182 0.000 0.745 171 L CB -0.811 41.087 42.059 -0.270 0.000 0.892 171 L HN -0.082 nan 8.230 nan 0.000 0.431 172 Y N -0.473 119.826 120.300 -0.001 0.000 2.165 172 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 172 Y C 2.300 178.175 175.900 -0.041 0.000 1.155 172 Y CA 1.473 59.573 58.100 0.001 0.000 1.164 172 Y CB -0.830 37.702 38.460 0.119 0.000 0.978 172 Y HN 0.229 nan 8.280 nan 0.000 0.513 173 L N -0.673 120.600 121.223 0.083 0.000 1.989 173 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 173 L C 2.246 179.133 176.870 0.028 0.000 1.071 173 L CA 1.565 56.323 54.840 -0.136 0.000 0.749 173 L CB -0.984 40.990 42.059 -0.141 0.000 0.890 173 L HN 0.030 nan 8.230 nan 0.000 0.431 174 V N -0.638 119.271 119.914 -0.009 0.000 2.307 174 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 174 V C 2.457 178.596 176.094 0.074 0.000 1.045 174 V CA 1.565 63.860 62.300 -0.008 0.000 1.024 174 V CB -0.726 31.067 31.823 -0.050 0.000 0.651 174 V HN 0.500 nan 8.190 nan 0.000 0.449 175 L N -0.135 121.125 121.223 0.062 0.000 2.131 175 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 175 L C 2.129 179.042 176.870 0.071 0.000 1.092 175 L CA 1.705 56.582 54.840 0.062 0.000 0.759 175 L CB -0.735 41.352 42.059 0.047 0.000 0.903 175 L HN 0.302 nan 8.230 nan 0.000 0.435 176 L N -0.933 120.344 121.223 0.091 0.000 1.970 176 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 176 L C 2.255 179.128 176.870 0.005 0.000 1.071 176 L CA 2.058 56.905 54.840 0.011 0.000 0.751 176 L CB -0.999 41.034 42.059 -0.044 0.000 0.889 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 F N -0.006 119.909 119.950 -0.058 0.000 2.171 177 F HA -0.117 4.409 4.527 -0.001 0.000 0.300 177 F C 2.472 178.267 175.800 -0.009 0.000 1.090 177 F CA 1.199 59.178 58.000 -0.035 0.000 1.293 177 F CB -1.460 37.520 39.000 -0.034 0.000 1.013 177 F HN 0.229 nan 8.300 nan 0.000 0.486 178 A N -0.125 122.810 122.820 0.191 0.000 1.841 178 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 178 A C 2.402 180.043 177.584 0.096 0.000 1.199 178 A CA 2.088 54.194 52.037 0.114 0.000 0.621 178 A CB -1.427 17.616 19.000 0.072 0.000 0.835 178 A HN 0.209 nan 8.150 nan 0.000 0.445 179 V N 0.053 120.002 119.914 0.059 0.000 2.594 179 V HA -0.189 3.930 4.120 -0.001 0.000 0.253 179 V C 2.473 178.606 176.094 0.065 0.000 1.069 179 V CA 2.926 65.262 62.300 0.060 0.000 1.082 179 V CB -0.416 31.412 31.823 0.007 0.000 0.680 179 V HN 0.734 nan 8.190 nan 0.000 0.469 180 E N 0.289 120.499 120.200 0.016 0.000 2.046 180 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 180 E C 2.002 178.618 176.600 0.027 0.000 0.982 180 E CA 1.867 58.255 56.400 -0.020 0.000 0.800 180 E CB -0.562 29.073 29.700 -0.108 0.000 0.756 180 E HN 0.612 nan 8.360 nan 0.000 0.449 181 L N -0.310 120.949 121.223 0.060 0.000 2.017 181 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 181 L C 2.623 179.550 176.870 0.094 0.000 1.073 181 L CA 1.749 56.636 54.840 0.077 0.000 0.745 181 L CB -0.644 41.478 42.059 0.104 0.000 0.894 181 L HN 0.311 nan 8.230 nan 0.000 0.432 182 H N -0.111 118.975 119.070 0.028 0.000 2.293 182 H HA -0.127 4.428 4.556 -0.001 0.000 0.300 182 H C 2.129 177.480 175.328 0.039 0.000 1.082 182 H CA 1.907 57.971 56.048 0.026 0.000 1.308 182 H CB -0.293 29.481 29.762 0.021 0.000 1.375 182 H HN 0.228 nan 8.280 nan 0.000 0.495 183 G N -0.884 107.997 108.800 0.135 0.000 2.418 183 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 183 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 183 G C 1.966 176.893 174.900 0.045 0.000 1.158 183 G CA 1.261 46.405 45.100 0.073 0.000 0.771 183 G HN 0.586 nan 8.290 nan 0.000 0.545 184 S N 0.227 115.955 115.700 0.047 0.000 2.371 184 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 184 S C 2.294 176.956 174.600 0.103 0.000 1.029 184 S CA 1.336 59.575 58.200 0.064 0.000 0.978 184 S CB -0.503 62.721 63.200 0.041 0.000 0.833 184 S HN 0.090 nan 8.310 nan 0.000 0.466 185 V N 2.471 122.433 119.914 0.081 0.000 2.343 185 V HA -0.028 4.091 4.120 -0.001 0.000 0.247 185 V C 2.913 179.095 176.094 0.147 0.000 1.051 185 V CA 1.811 64.194 62.300 0.139 0.000 1.036 185 V CB -1.661 30.213 31.823 0.086 0.000 0.654 185 V HN 0.665 nan 8.190 nan 0.000 0.451 186 G N -0.370 108.440 108.800 0.016 0.000 2.422 186 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 186 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 186 G C 1.581 176.527 174.900 0.077 0.000 1.146 186 G CA 0.740 45.837 45.100 -0.006 0.000 0.769 186 G HN 0.468 nan 8.290 nan 0.000 0.547 187 L N -0.907 120.387 121.223 0.119 0.000 2.109 187 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 187 L C 2.568 179.564 176.870 0.210 0.000 1.086 187 L CA 1.108 56.053 54.840 0.175 0.000 0.760 187 L CB -0.478 41.682 42.059 0.169 0.000 0.910 187 L HN 0.332 nan 8.230 nan 0.000 0.437 188 Y N 0.966 121.330 120.300 0.106 0.000 2.114 188 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 188 Y C 2.806 178.757 175.900 0.084 0.000 1.143 188 Y CA 1.571 59.734 58.100 0.105 0.000 1.135 188 Y CB -0.383 38.121 38.460 0.074 0.000 0.980 188 Y HN -0.064 nan 8.280 nan 0.000 0.499 189 R N -0.294 120.021 120.500 -0.308 0.000 2.096 189 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 189 R C 2.144 178.270 176.300 -0.290 0.000 1.127 189 R CA 1.422 57.279 56.100 -0.406 0.000 0.968 189 R CB -0.492 29.760 30.300 -0.081 0.000 0.861 189 R HN 0.449 nan 8.270 nan 0.000 0.440 190 L N 0.322 121.475 121.223 -0.115 0.000 2.131 190 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 190 L C 2.159 178.865 176.870 -0.273 0.000 1.092 190 L CA 1.953 56.759 54.840 -0.057 0.000 0.759 190 L CB -0.590 41.562 42.059 0.155 0.000 0.903 190 L HN 0.220 nan 8.230 nan 0.000 0.435 191 A N -1.093 121.632 122.820 -0.158 0.000 1.872 191 A HA -0.116 4.204 4.320 -0.001 0.000 0.214 191 A C 2.203 179.615 177.584 -0.288 0.000 1.187 191 A CA 1.878 53.840 52.037 -0.125 0.000 0.614 191 A CB -1.016 18.138 19.000 0.255 0.000 0.826 191 A HN 0.360 nan 8.150 nan 0.000 0.442 192 V N -1.242 118.476 119.914 -0.328 0.000 2.667 192 V HA -0.120 4.000 4.120 -0.001 0.000 0.252 192 V C 2.208 178.083 176.094 -0.365 0.000 1.065 192 V CA 2.257 64.376 62.300 -0.302 0.000 1.083 192 V CB -0.938 30.687 31.823 -0.331 0.000 0.692 192 V HN 0.581 nan 8.190 nan 0.000 0.468 193 K N -0.038 120.080 120.400 -0.470 0.000 2.057 193 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 193 K C 1.655 177.746 176.600 -0.848 0.000 1.050 193 K CA 2.244 58.147 56.287 -0.641 0.000 0.935 193 K CB -0.376 31.693 32.500 -0.718 0.000 0.715 193 K HN 0.618 nan 8.250 nan 0.000 0.439 194 W N -0.095 120.815 121.300 -0.650 0.000 3.107 194 W HA 0.344 5.003 4.660 -0.001 0.000 0.293 194 W C 0.784 176.911 176.519 -0.653 0.000 1.239 194 W CA 0.112 57.015 57.345 -0.737 0.000 1.653 194 W CB 0.417 29.144 29.460 -1.222 0.000 1.068 194 W HN 0.302 nan 8.180 nan 0.000 0.615 195 G N 0.569 109.123 108.800 -0.410 0.000 2.305 195 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.287 195 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.287 195 G C 0.679 175.483 174.900 -0.159 0.000 1.036 195 G CA 0.274 45.241 45.100 -0.222 0.000 0.887 195 G HN 0.288 nan 8.290 nan 0.000 0.505 196 W N -0.985 120.140 121.300 -0.292 0.000 2.350 196 W HA 0.064 4.723 4.660 -0.001 0.000 0.289 196 W C 1.491 177.622 176.519 -0.646 0.000 1.215 196 W CA 1.229 58.215 57.345 -0.598 0.000 1.236 196 W CB -0.673 28.142 29.460 -1.074 0.000 1.130 196 W HN 0.489 nan 8.180 nan 0.000 0.541 197 F N -0.394 119.717 119.950 0.268 0.000 2.698 197 F HA 0.167 4.693 4.527 -0.001 0.000 0.304 197 F C 1.253 177.120 175.800 0.112 0.000 1.108 197 F CA -1.035 57.068 58.000 0.172 0.000 1.263 197 F CB -0.787 38.312 39.000 0.165 0.000 1.013 197 F HN -0.333 nan 8.300 nan 0.000 0.532 198 D N 1.309 121.813 120.400 0.173 0.000 2.127 198 D HA -0.037 4.603 4.640 -0.001 0.000 0.190 198 D C 2.095 178.467 176.300 0.120 0.000 1.000 198 D CA 2.131 56.202 54.000 0.118 0.000 0.839 198 D CB -0.586 40.248 40.800 0.056 0.000 0.955 198 D HN 0.369 nan 8.370 nan 0.000 0.446 199 G N 0.059 108.927 108.800 0.114 0.000 2.552 199 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.265 199 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.265 199 G C 0.632 175.574 174.900 0.069 0.000 1.234 199 G CA 0.415 45.574 45.100 0.098 0.000 0.944 199 G HN 0.206 nan 8.290 nan 0.000 0.568 200 E N 0.536 120.773 120.200 0.061 0.000 2.318 200 E HA 0.104 4.454 4.350 -0.001 0.000 0.193 200 E C 1.764 178.389 176.600 0.043 0.000 0.998 200 E CA 1.557 57.984 56.400 0.046 0.000 0.859 200 E CB 0.052 29.776 29.700 0.040 0.000 0.812 200 E HN 0.892 nan 8.360 nan 0.000 0.492 201 T N -0.580 114.004 114.554 0.050 0.000 3.466 201 T HA 0.237 4.586 4.350 -0.001 0.000 0.297 201 T C -1.988 172.745 174.700 0.056 0.000 1.640 201 T CA -1.705 60.422 62.100 0.046 0.000 1.631 201 T CB 1.374 70.267 68.868 0.041 0.000 0.928 201 T HN -0.175 nan 8.240 nan 0.000 0.688 202 P HA -0.157 nan 4.420 nan 0.000 0.217 202 P C 0.811 178.149 177.300 0.064 0.000 1.148 202 P CA 1.163 64.299 63.100 0.062 0.000 0.828 202 P CB 0.321 32.047 31.700 0.042 0.000 0.783 203 D N 0.425 120.856 120.400 0.052 0.000 2.117 203 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 203 D C 1.941 178.276 176.300 0.059 0.000 0.982 203 D CA 1.140 55.172 54.000 0.053 0.000 0.828 203 D CB -0.163 40.662 40.800 0.041 0.000 0.967 203 D HN 0.350 nan 8.370 nan 0.000 0.464 204 K N 0.308 120.740 120.400 0.054 0.000 2.097 204 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 204 K C 2.202 178.842 176.600 0.066 0.000 1.050 204 K CA 0.949 57.266 56.287 0.051 0.000 0.938 204 K CB -0.228 32.297 32.500 0.042 0.000 0.718 204 K HN -0.005 nan 8.250 nan 0.000 0.442 205 T N 1.332 115.936 114.554 0.083 0.000 2.684 205 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 205 T C 1.893 176.675 174.700 0.135 0.000 1.036 205 T CA 1.379 63.547 62.100 0.112 0.000 1.148 205 T CB -0.164 68.791 68.868 0.145 0.000 0.863 205 T HN 0.284 nan 8.240 nan 0.000 0.436 206 R N 0.869 121.451 120.500 0.136 0.000 2.091 206 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 206 R C 2.605 179.002 176.300 0.162 0.000 1.136 206 R CA 1.506 57.716 56.100 0.183 0.000 0.959 206 R CB -0.493 29.901 30.300 0.156 0.000 0.856 206 R HN 0.376 nan 8.270 nan 0.000 0.437 207 A N 0.994 123.873 122.820 0.098 0.000 1.908 207 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 207 A C 1.796 179.406 177.584 0.044 0.000 1.181 207 A CA 1.899 53.970 52.037 0.056 0.000 0.627 207 A CB -0.807 18.217 19.000 0.040 0.000 0.818 207 A HN 0.607 nan 8.150 nan 0.000 0.445 208 N N -0.187 118.547 118.700 0.057 0.000 2.084 208 N HA -0.093 4.647 4.740 -0.001 0.000 0.190 208 N C 1.660 177.202 175.510 0.053 0.000 1.030 208 N CA 1.341 54.415 53.050 0.041 0.000 0.849 208 N CB -0.308 38.202 38.487 0.039 0.000 1.012 208 N HN 0.423 nan 8.380 nan 0.000 0.423 209 L N 1.304 122.596 121.223 0.115 0.000 2.079 209 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 209 L C 2.118 179.045 176.870 0.096 0.000 1.081 209 L CA 1.270 56.218 54.840 0.179 0.000 0.752 209 L CB -0.298 41.968 42.059 0.345 0.000 0.896 209 L HN 0.179 nan 8.230 nan 0.000 0.433 210 K N -0.089 120.303 120.400 -0.014 0.000 2.155 210 K HA -0.180 4.140 4.320 -0.001 0.000 0.203 210 K C 2.137 178.652 176.600 -0.142 0.000 1.052 210 K CA 0.943 57.075 56.287 -0.257 0.000 0.948 210 K CB -0.025 32.324 32.500 -0.252 0.000 0.728 210 K HN 0.188 nan 8.250 nan 0.000 0.448 211 K N 1.039 121.403 120.400 -0.060 0.000 2.062 211 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 211 K C 2.134 178.716 176.600 -0.031 0.000 1.051 211 K CA 0.647 56.910 56.287 -0.041 0.000 0.941 211 K CB -0.021 32.467 32.500 -0.021 0.000 0.719 211 K HN -0.029 nan 8.250 nan 0.000 0.440 212 L N 2.218 123.433 121.223 -0.014 0.000 2.012 212 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 212 L C 2.249 179.120 176.870 0.001 0.000 1.073 212 L CA 1.885 56.723 54.840 -0.004 0.000 0.748 212 L CB -0.616 41.451 42.059 0.013 0.000 0.891 212 L HN 0.125 nan 8.230 nan 0.000 0.431 213 K N -1.220 119.177 120.400 -0.005 0.000 2.020 213 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 213 K C 1.857 178.446 176.600 -0.019 0.000 1.050 213 K CA 2.252 58.535 56.287 -0.007 0.000 0.929 213 K CB -0.377 32.078 32.500 -0.075 0.000 0.714 213 K HN 0.439 nan 8.250 nan 0.000 0.443 214 T N 2.130 116.658 114.554 -0.044 0.000 2.788 214 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 214 T C 1.886 176.585 174.700 -0.001 0.000 1.044 214 T CA 1.400 63.483 62.100 -0.029 0.000 1.139 214 T CB -0.106 68.739 68.868 -0.039 0.000 0.867 214 T HN 0.176 nan 8.240 nan 0.000 0.454 215 L N 0.352 121.576 121.223 0.001 0.000 2.005 215 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 215 L C 2.712 179.614 176.870 0.053 0.000 1.072 215 L CA 1.288 56.138 54.840 0.017 0.000 0.744 215 L CB -0.569 41.485 42.059 -0.007 0.000 0.895 215 L HN 0.270 nan 8.230 nan 0.000 0.433 216 M N -0.719 118.906 119.600 0.042 0.000 2.108 216 M HA -0.248 4.232 4.480 -0.001 0.000 0.261 216 M C 2.496 178.857 176.300 0.102 0.000 1.066 216 M CA 2.095 57.442 55.300 0.079 0.000 1.107 216 M CB -0.043 32.588 32.600 0.052 0.000 1.356 216 M HN 0.204 nan 8.290 nan 0.000 0.406 217 S N -0.114 115.613 115.700 0.046 0.000 2.387 217 S HA -0.022 4.448 4.470 -0.001 0.000 0.226 217 S C 1.906 176.504 174.600 -0.004 0.000 1.026 217 S CA 1.137 59.342 58.200 0.008 0.000 0.972 217 S CB -0.285 62.912 63.200 -0.005 0.000 0.814 217 S HN 0.647 nan 8.310 nan 0.000 0.477 218 A N 0.525 123.363 122.820 0.029 0.000 1.902 218 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 218 A C 1.937 179.549 177.584 0.046 0.000 1.181 218 A CA 1.513 53.564 52.037 0.024 0.000 0.623 218 A CB -0.999 18.027 19.000 0.043 0.000 0.818 218 A HN 0.659 nan 8.150 nan 0.000 0.443 219 F N 0.561 120.482 119.950 -0.048 0.000 2.146 219 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 219 F C 1.847 177.608 175.800 -0.066 0.000 1.096 219 F CA 1.493 59.468 58.000 -0.041 0.000 1.275 219 F CB -0.224 38.764 39.000 -0.020 0.000 1.008 219 F HN 0.130 nan 8.300 nan 0.000 0.480 220 L N 0.410 121.563 121.223 -0.116 0.000 2.056 220 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 220 L C 2.546 179.240 176.870 -0.293 0.000 1.078 220 L CA 1.579 56.265 54.840 -0.258 0.000 0.749 220 L CB -0.886 41.085 42.059 -0.147 0.000 0.901 220 L HN 0.300 nan 8.230 nan 0.000 0.433 221 I N -3.278 117.139 120.570 -0.255 0.000 2.252 221 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 221 I C 2.571 178.516 176.117 -0.286 0.000 1.102 221 I CA 1.251 62.350 61.300 -0.335 0.000 1.385 221 I CB -0.650 37.117 38.000 -0.389 0.000 1.064 221 I HN 0.003 nan 8.210 nan 0.000 0.414 222 V N 1.398 121.176 119.914 -0.228 0.000 2.343 222 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 222 V C 2.522 178.492 176.094 -0.208 0.000 1.051 222 V CA 2.171 64.366 62.300 -0.175 0.000 1.036 222 V CB -0.270 31.478 31.823 -0.125 0.000 0.654 222 V HN 0.562 nan 8.190 nan 0.000 0.451 223 L N 1.427 122.445 121.223 -0.341 0.000 2.017 223 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 223 L C 2.361 179.110 176.870 -0.201 0.000 1.073 223 L CA 2.647 57.286 54.840 -0.336 0.000 0.745 223 L CB -1.467 40.250 42.059 -0.570 0.000 0.894 223 L HN 0.314 nan 8.230 nan 0.000 0.432 224 G N -0.911 107.760 108.800 -0.215 0.000 2.471 224 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 224 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 224 G C 1.465 176.331 174.900 -0.057 0.000 1.125 224 G CA 0.725 45.742 45.100 -0.138 0.000 0.775 224 G HN 0.371 nan 8.290 nan 0.000 0.548 225 L N -0.002 121.172 121.223 -0.083 0.000 2.341 225 L HA 0.365 4.704 4.340 -0.001 0.000 0.214 225 L C 2.487 179.421 176.870 0.106 0.000 1.115 225 L CA 0.810 55.656 54.840 0.010 0.000 0.820 225 L CB -0.057 41.975 42.059 -0.045 0.000 0.944 225 L HN 0.156 nan 8.230 nan 0.000 0.452 226 L N -1.995 119.247 121.223 0.031 0.000 2.127 226 L HA -0.074 4.265 4.340 -0.001 0.000 0.203 226 L C 2.172 179.076 176.870 0.055 0.000 1.080 226 L CA 1.068 55.926 54.840 0.030 0.000 0.768 226 L CB -0.817 41.226 42.059 -0.025 0.000 0.924 226 L HN 0.106 nan 8.230 nan 0.000 0.444 227 T N 0.124 114.716 114.554 0.063 0.000 2.833 227 T HA -0.208 4.142 4.350 -0.001 0.000 0.269 227 T C 1.572 176.420 174.700 0.248 0.000 1.054 227 T CA 1.300 63.472 62.100 0.120 0.000 1.135 227 T CB -0.325 68.612 68.868 0.116 0.000 0.869 227 T HN 0.179 nan 8.240 nan 0.000 0.466 228 F N 2.256 122.244 119.950 0.064 0.000 2.075 228 F HA 0.023 4.550 4.527 -0.001 0.000 0.297 228 F C 2.450 178.299 175.800 0.082 0.000 1.113 228 F CA 1.380 59.427 58.000 0.078 0.000 1.218 228 F CB -1.008 38.028 39.000 0.060 0.000 0.984 228 F HN 0.162 nan 8.300 nan 0.000 0.472 229 G N -0.226 108.594 108.800 0.034 0.000 2.440 229 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 229 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 229 G C 1.840 176.652 174.900 -0.147 0.000 1.154 229 G CA 1.131 46.160 45.100 -0.117 0.000 0.767 229 G HN 0.690 nan 8.290 nan 0.000 0.552 230 A N 0.573 123.340 122.820 -0.087 0.000 1.859 230 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 230 A C 2.226 179.682 177.584 -0.213 0.000 1.209 230 A CA 1.897 53.835 52.037 -0.166 0.000 0.639 230 A CB -0.941 17.925 19.000 -0.222 0.000 0.835 230 A HN 0.432 nan 8.150 nan 0.000 0.450 231 Y N -0.326 119.871 120.300 -0.171 0.000 2.274 231 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 231 Y C 2.566 178.325 175.900 -0.235 0.000 1.145 231 Y CA 1.266 59.264 58.100 -0.169 0.000 1.203 231 Y CB -0.585 37.785 38.460 -0.150 0.000 0.984 231 Y HN 0.103 nan 8.280 nan 0.000 0.533 232 V N -0.025 119.759 119.914 -0.217 0.000 2.427 232 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 232 V C 2.374 178.307 176.094 -0.268 0.000 1.051 232 V CA 1.983 64.066 62.300 -0.362 0.000 1.048 232 V CB -0.517 30.935 31.823 -0.620 0.000 0.666 232 V HN 0.220 nan 8.190 nan 0.000 0.456 233 K N 1.220 121.491 120.400 -0.215 0.000 2.002 233 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 233 K C 2.061 178.577 176.600 -0.140 0.000 1.048 233 K CA 1.721 57.908 56.287 -0.167 0.000 0.930 233 K CB -0.461 31.956 32.500 -0.138 0.000 0.714 233 K HN 0.364 nan 8.250 nan 0.000 0.438 234 K N -0.733 119.589 120.400 -0.130 0.000 2.211 234 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 234 K C 2.078 178.615 176.600 -0.106 0.000 1.047 234 K CA 1.273 57.499 56.287 -0.102 0.000 0.935 234 K CB -0.299 32.142 32.500 -0.097 0.000 0.728 234 K HN 0.409 nan 8.250 nan 0.000 0.452 235 G N 1.119 109.847 108.800 -0.120 0.000 2.403 235 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 235 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 235 G C 1.413 176.213 174.900 -0.167 0.000 1.154 235 G CA 0.233 45.251 45.100 -0.137 0.000 0.784 235 G HN 0.096 nan 8.290 nan 0.000 0.538 236 L N -0.023 121.096 121.223 -0.173 0.000 2.291 236 L HA 0.083 4.423 4.340 -0.001 0.000 0.214 236 L C 2.642 179.450 176.870 -0.103 0.000 1.120 236 L CA 0.616 55.364 54.840 -0.153 0.000 0.799 236 L CB -0.175 41.782 42.059 -0.170 0.000 0.925 236 L HN 0.262 nan 8.230 nan 0.000 0.446 237 E N -0.079 120.062 120.200 -0.097 0.000 2.158 237 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 237 E C 0.446 177.018 176.600 -0.047 0.000 0.982 237 E CA 0.147 56.513 56.400 -0.056 0.000 0.823 237 E CB 0.152 29.826 29.700 -0.044 0.000 0.766 237 E HN 0.506 nan 8.360 nan 0.000 0.468 238 Q N 0.583 120.296 119.800 -0.146 0.000 2.244 238 Q HA -0.001 4.339 4.340 -0.001 0.000 0.276 238 Q C 0.161 176.140 176.000 -0.036 0.000 1.122 238 Q CA 0.415 56.041 55.803 -0.294 0.000 0.920 238 Q CB 0.893 29.088 28.738 -0.905 0.000 1.186 238 Q HN 0.071 nan 8.270 nan 0.000 0.393 239 T N -0.575 114.089 114.554 0.183 0.000 3.105 239 T HA -0.043 4.307 4.350 -0.001 0.000 0.257 239 T C -0.075 174.782 174.700 0.261 0.000 0.949 239 T CA -0.311 61.904 62.100 0.192 0.000 0.959 239 T CB 0.278 69.216 68.868 0.116 0.000 1.205 239 T HN 0.532 nan 8.240 nan 0.000 0.496 240 D N 3.734 124.307 120.400 0.289 0.000 2.455 240 D HA 0.044 4.684 4.640 -0.001 0.000 0.265 240 D C -1.883 174.501 176.300 0.140 0.000 1.284 240 D CA -1.561 52.541 54.000 0.170 0.000 0.944 240 D CB 1.206 42.065 40.800 0.099 0.000 1.121 240 D HN 0.104 nan 8.370 nan 0.000 0.525 241 P HA -0.037 nan 4.420 nan 0.000 0.231 241 P C 0.373 177.681 177.300 0.014 0.000 1.158 241 P CA 0.569 63.727 63.100 0.097 0.000 0.763 241 P CB 0.254 32.008 31.700 0.089 0.000 0.805 242 N N -1.123 117.555 118.700 -0.037 0.000 2.280 242 N HA 0.056 4.795 4.740 -0.001 0.000 0.192 242 N C 0.189 175.587 175.510 -0.186 0.000 1.109 242 N CA 0.297 53.296 53.050 -0.085 0.000 0.855 242 N CB 0.526 38.975 38.487 -0.062 0.000 0.974 242 N HN 0.143 nan 8.380 nan 0.000 0.482 243 I N 1.411 121.796 120.570 -0.309 0.000 2.331 243 I HA 0.067 4.237 4.170 -0.001 0.000 0.292 243 I C 0.371 176.090 176.117 -0.664 0.000 0.998 243 I CA -0.684 60.271 61.300 -0.574 0.000 1.267 243 I CB 1.150 38.610 38.000 -0.900 0.000 1.386 243 I HN -0.152 nan 8.210 nan 0.000 0.476 244 D N 5.797 125.901 120.400 -0.494 0.000 2.619 244 D HA 0.087 4.727 4.640 -0.001 0.000 0.224 244 D C 0.915 177.053 176.300 -0.270 0.000 1.133 244 D CA -0.109 53.696 54.000 -0.325 0.000 1.017 244 D CB 0.122 40.810 40.800 -0.186 0.000 1.077 244 D HN 0.275 nan 8.370 nan 0.000 0.503 245 Y N 1.593 121.766 120.300 -0.213 0.000 2.081 245 Y HA -0.258 4.292 4.550 -0.001 0.000 0.280 245 Y C 2.361 178.144 175.900 -0.194 0.000 1.163 245 Y CA 1.416 59.439 58.100 -0.128 0.000 1.135 245 Y CB -0.669 37.620 38.460 -0.285 0.000 0.970 245 Y HN 0.228 nan 8.280 nan 0.000 0.498 246 K N 0.103 120.200 120.400 -0.504 0.000 1.988 246 K HA -0.233 4.087 4.320 -0.001 0.000 0.221 246 K C 1.112 177.683 176.600 -0.048 0.000 1.053 246 K CA 2.046 58.229 56.287 -0.173 0.000 0.959 246 K CB -1.052 31.435 32.500 -0.021 0.000 0.728 246 K HN 0.375 nan 8.250 nan 0.000 0.447 247 Y N 0.020 120.330 120.300 0.016 0.000 2.596 247 Y HA 0.220 4.770 4.550 -0.001 0.000 0.316 247 Y C -0.207 175.795 175.900 0.171 0.000 1.156 247 Y CA -1.005 57.142 58.100 0.079 0.000 1.300 247 Y CB -0.761 37.727 38.460 0.046 0.000 1.130 247 Y HN -0.028 nan 8.280 nan 0.000 0.518 248 F N 2.184 122.248 119.950 0.191 0.000 2.547 248 F HA -0.162 4.364 4.527 -0.001 0.000 0.386 248 F C -0.033 175.995 175.800 0.380 0.000 1.031 248 F CA 0.075 58.252 58.000 0.294 0.000 1.255 248 F CB 0.321 39.648 39.000 0.545 0.000 0.947 248 F HN 0.190 nan 8.300 nan 0.000 0.574 249 D N 5.534 126.223 120.400 0.481 0.000 2.408 249 D HA 0.298 4.938 4.640 -0.001 0.000 0.243 249 D C -0.693 175.907 176.300 0.500 0.000 1.075 249 D CA -0.283 53.990 54.000 0.455 0.000 0.832 249 D CB 0.908 41.821 40.800 0.189 0.000 1.162 249 D HN 0.290 nan 8.370 nan 0.000 0.515 250 Y N 1.217 121.675 120.300 0.264 0.000 3.155 250 Y HA 0.221 4.770 4.550 -0.001 0.000 0.362 250 Y C 2.010 177.975 175.900 0.108 0.000 1.103 250 Y CA -0.483 57.713 58.100 0.159 0.000 1.328 250 Y CB -0.283 38.228 38.460 0.086 0.000 1.195 250 Y HN 0.128 nan 8.280 nan 0.000 0.801 251 K N 0.791 121.361 120.400 0.284 0.000 2.021 251 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 251 K C 0.729 177.414 176.600 0.142 0.000 1.047 251 K CA 1.308 57.686 56.287 0.152 0.000 0.943 251 K CB -0.035 32.526 32.500 0.101 0.000 0.725 251 K HN 0.191 nan 8.250 nan 0.000 0.439 252 R N 1.115 121.708 120.500 0.156 0.000 3.194 252 R HA 0.248 4.587 4.340 -0.001 0.000 0.306 252 R C -1.141 175.270 176.300 0.185 0.000 1.347 252 R CA 0.311 56.500 56.100 0.148 0.000 1.540 252 R CB -0.724 29.644 30.300 0.114 0.000 1.352 252 R HN 0.396 nan 8.270 nan 0.000 0.621 253 T N -0.624 114.068 114.554 0.229 0.000 0.542 253 T HA -0.288 4.062 4.350 -0.001 0.000 0.774 253 T C -0.352 174.575 174.700 0.378 0.000 0.992 253 T CA 1.086 63.354 62.100 0.281 0.000 4.077 253 T CB -0.948 68.056 68.868 0.227 0.000 2.303 253 T HN 0.846 nan 8.240 nan 0.000 0.398 254 H N 0.000 119.188 119.070 0.197 0.000 2.539 254 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 254 H CA 0.000 56.111 56.048 0.105 0.000 1.023 254 H CB 0.000 29.874 29.762 0.187 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496