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 2vop_1_A DATA FIRST_RESID 8 DATA SEQUENCE EKMAALEAKI CHQIEYYFGD FNLPRDKFLK EQIKLDEGWV PLEIMIKFNR DATA SEQUENCE LNRLTTDFNV IVEALSKSKA ELMEISEDKT KIRRSPSKPL PEVTDEYKND DATA SEQUENCE VKNRSVYIKG FPTDATLDDI KEWLEDKGQV LNIQMRRTLH KAFKGSIFVV DATA SEQUENCE FDSIESAKKF VETPGQKYKE TDLLILFKDD YFAK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.596 176.600 -0.006 0.000 1.382 8 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 8 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 9 K N 1.639 122.037 120.400 -0.004 0.000 2.206 9 K HA -0.217 4.112 4.320 0.016 0.000 0.211 9 K C 1.860 178.454 176.600 -0.010 0.000 1.047 9 K CA 2.750 59.034 56.287 -0.006 0.000 0.933 9 K CB -0.918 31.581 32.500 -0.002 0.000 0.721 9 K HN 0.095 nan 8.250 nan 0.000 0.471 10 M N -0.393 119.202 119.600 -0.008 0.000 2.156 10 M HA 0.157 4.647 4.480 0.016 0.000 0.264 10 M C 2.674 178.963 176.300 -0.018 0.000 1.067 10 M CA 1.651 56.946 55.300 -0.010 0.000 1.131 10 M CB -0.905 31.692 32.600 -0.005 0.000 1.368 10 M HN 0.513 nan 8.290 nan 0.000 0.416 11 A N -0.185 122.624 122.820 -0.017 0.000 1.933 11 A HA -0.026 4.303 4.320 0.016 0.000 0.218 11 A C 2.336 179.895 177.584 -0.042 0.000 1.175 11 A CA 2.080 54.102 52.037 -0.024 0.000 0.628 11 A CB -0.966 18.024 19.000 -0.016 0.000 0.814 11 A HN 0.506 nan 8.150 nan 0.000 0.444 12 A N -0.470 122.327 122.820 -0.038 0.000 1.877 12 A HA -0.053 4.277 4.320 0.016 0.000 0.216 12 A C 2.141 179.680 177.584 -0.076 0.000 1.186 12 A CA 1.757 53.763 52.037 -0.053 0.000 0.620 12 A CB -0.672 18.309 19.000 -0.031 0.000 0.822 12 A HN 0.645 nan 8.150 nan 0.000 0.443 13 L N 0.053 121.245 121.223 -0.052 0.000 2.017 13 L HA -0.157 4.192 4.340 0.016 0.000 0.208 13 L C 2.179 179.009 176.870 -0.067 0.000 1.073 13 L CA 2.474 57.283 54.840 -0.050 0.000 0.745 13 L CB -0.671 41.373 42.059 -0.025 0.000 0.894 13 L HN 0.525 nan 8.230 nan 0.000 0.432 14 E N -0.813 119.351 120.200 -0.060 0.000 2.204 14 E HA -0.200 4.159 4.350 0.016 0.000 0.195 14 E C 2.119 178.650 176.600 -0.115 0.000 0.990 14 E CA 1.007 57.371 56.400 -0.060 0.000 0.821 14 E CB -0.223 29.453 29.700 -0.038 0.000 0.750 14 E HN 0.665 nan 8.360 nan 0.000 0.477 15 A N 1.274 123.985 122.820 -0.182 0.000 1.930 15 A HA -0.131 4.199 4.320 0.016 0.000 0.215 15 A C 2.303 179.549 177.584 -0.564 0.000 1.176 15 A CA 1.834 53.637 52.037 -0.390 0.000 0.632 15 A CB -0.673 18.098 19.000 -0.382 0.000 0.819 15 A HN 0.238 nan 8.150 nan 0.000 0.445 16 K N 0.413 120.626 120.400 -0.311 0.000 2.026 16 K HA -0.041 4.289 4.320 0.016 0.000 0.208 16 K C 1.825 178.344 176.600 -0.135 0.000 1.048 16 K CA 1.631 57.795 56.287 -0.205 0.000 0.929 16 K CB -1.185 31.253 32.500 -0.103 0.000 0.713 16 K HN 0.554 nan 8.250 nan 0.000 0.439 17 I N 0.366 120.877 120.570 -0.098 0.000 2.151 17 I HA -0.355 3.825 4.170 0.016 0.000 0.243 17 I C 2.753 178.850 176.117 -0.033 0.000 1.080 17 I CA 1.363 62.636 61.300 -0.044 0.000 1.339 17 I CB -0.434 37.554 38.000 -0.019 0.000 1.039 17 I HN 0.443 nan 8.210 nan 0.000 0.409 18 C N 0.133 119.404 119.300 -0.047 0.000 2.436 18 C HA -0.190 4.279 4.460 0.016 0.000 0.277 18 C C 2.732 177.801 174.990 0.132 0.000 1.241 18 C CA 1.024 60.062 59.018 0.032 0.000 1.721 18 C CB -1.412 26.360 27.740 0.054 0.000 2.043 18 C HN 0.498 nan 8.230 nan 0.000 0.472 19 H N -0.852 118.198 119.070 -0.033 0.000 2.421 19 H HA -0.182 4.383 4.556 0.015 0.000 0.298 19 H C 2.287 177.581 175.328 -0.056 0.000 1.087 19 H CA 1.384 57.414 56.048 -0.031 0.000 1.330 19 H CB -0.009 29.730 29.762 -0.039 0.000 1.388 19 H HN 0.430 nan 8.280 nan 0.000 0.526 20 Q N 1.388 121.189 119.800 0.001 0.000 2.020 20 Q HA -0.075 4.274 4.340 0.016 0.000 0.198 20 Q C 2.223 178.004 176.000 -0.366 0.000 0.974 20 Q CA 1.203 56.879 55.803 -0.213 0.000 0.829 20 Q CB -0.216 28.386 28.738 -0.227 0.000 0.894 20 Q HN 0.462 nan 8.270 nan 0.000 0.433 21 I N 0.459 120.933 120.570 -0.159 0.000 2.208 21 I HA -0.285 3.895 4.170 0.016 0.000 0.245 21 I C 1.927 178.156 176.117 0.186 0.000 1.097 21 I CA 1.613 62.930 61.300 0.029 0.000 1.363 21 I CB -0.300 37.754 38.000 0.090 0.000 1.051 21 I HN 0.306 nan 8.210 nan 0.000 0.413 22 E N -0.465 119.798 120.200 0.106 0.000 2.347 22 E HA -0.224 4.135 4.350 0.016 0.000 0.196 22 E C 1.828 178.504 176.600 0.127 0.000 1.008 22 E CA 0.764 57.237 56.400 0.121 0.000 0.852 22 E CB -0.027 29.714 29.700 0.069 0.000 0.783 22 E HN 0.530 nan 8.360 nan 0.000 0.505 23 Y N -0.298 119.994 120.300 -0.013 0.000 2.269 23 Y HA -0.155 4.404 4.550 0.015 0.000 0.294 23 Y C 1.532 177.504 175.900 0.119 0.000 1.120 23 Y CA 1.286 59.386 58.100 0.001 0.000 1.159 23 Y CB -0.252 38.150 38.460 -0.096 0.000 1.024 23 Y HN 0.054 nan 8.280 nan 0.000 0.532 24 Y N -1.177 119.158 120.300 0.057 0.000 2.081 24 Y HA -0.315 4.244 4.550 0.015 0.000 0.280 24 Y C 1.742 177.480 175.900 -0.270 0.000 1.163 24 Y CA 1.217 59.250 58.100 -0.113 0.000 1.135 24 Y CB -0.558 37.778 38.460 -0.206 0.000 0.970 24 Y HN 0.054 nan 8.280 nan 0.000 0.498 25 F N 0.132 120.122 119.950 0.067 0.000 2.797 25 F HA 0.178 4.716 4.527 0.017 0.000 0.302 25 F C 1.629 177.398 175.800 -0.052 0.000 1.130 25 F CA -0.149 57.847 58.000 -0.007 0.000 1.387 25 F CB -0.715 38.271 39.000 -0.023 0.000 1.107 25 F HN -0.157 nan 8.300 nan 0.000 0.577 26 G N -0.075 108.751 108.800 0.043 0.000 2.699 26 G HA2 -0.059 3.911 3.960 0.016 0.000 0.246 26 G HA3 -0.059 3.911 3.960 0.016 0.000 0.246 26 G C 0.564 175.464 174.900 0.000 0.000 1.219 26 G CA -0.321 44.776 45.100 -0.005 0.000 0.866 26 G HN 0.076 nan 8.290 nan 0.000 0.572 27 D N -0.457 119.966 120.400 0.039 0.000 2.178 27 D HA -0.122 4.528 4.640 0.016 0.000 0.201 27 D C 1.814 178.150 176.300 0.059 0.000 0.980 27 D CA 0.900 54.931 54.000 0.052 0.000 0.842 27 D CB -0.051 40.800 40.800 0.085 0.000 0.948 27 D HN 0.331 nan 8.370 nan 0.000 0.472 28 F N 0.736 120.652 119.950 -0.057 0.000 2.179 28 F HA -0.011 4.524 4.527 0.013 0.000 0.292 28 F C 1.991 177.730 175.800 -0.102 0.000 1.089 28 F CA 0.824 58.794 58.000 -0.049 0.000 1.295 28 F CB 0.115 39.105 39.000 -0.017 0.000 1.041 28 F HN -0.151 nan 8.300 nan 0.000 0.487 29 N N 0.675 119.375 118.700 0.000 0.000 2.290 29 N HA -0.117 4.633 4.740 0.016 0.000 0.179 29 N C 2.107 177.569 175.510 -0.081 0.000 1.016 29 N CA 0.745 53.749 53.050 -0.077 0.000 0.871 29 N CB -0.172 38.072 38.487 -0.405 0.000 0.987 29 N HN 0.413 nan 8.380 nan 0.000 0.431 30 L N 1.354 122.523 121.223 -0.090 0.000 2.012 30 L HA -0.078 4.271 4.340 0.016 0.000 0.210 30 L C -0.757 176.072 176.870 -0.067 0.000 1.073 30 L CA 1.450 56.246 54.840 -0.073 0.000 0.748 30 L CB -1.119 40.912 42.059 -0.046 0.000 0.891 30 L HN 0.128 nan 8.230 nan 0.000 0.431 31 P HA -0.164 nan 4.420 nan 0.000 0.220 31 P C 0.231 177.483 177.300 -0.079 0.000 1.144 31 P CA 1.401 64.453 63.100 -0.080 0.000 0.800 31 P CB -0.023 31.616 31.700 -0.101 0.000 0.772 32 R N -1.504 118.946 120.500 -0.084 0.000 2.586 32 R HA 0.217 4.566 4.340 0.016 0.000 0.336 32 R C 0.053 176.344 176.300 -0.014 0.000 1.060 32 R CA -0.060 56.007 56.100 -0.055 0.000 1.079 32 R CB -0.051 30.208 30.300 -0.068 0.000 1.317 32 R HN -0.021 nan 8.270 nan 0.000 0.568 33 D N 2.251 122.641 120.400 -0.016 0.000 2.634 33 D HA 0.029 4.678 4.640 0.016 0.000 0.318 33 D C 1.012 177.319 176.300 0.012 0.000 1.226 33 D CA -0.195 53.812 54.000 0.011 0.000 0.899 33 D CB 0.632 41.434 40.800 0.005 0.000 1.025 33 D HN -0.030 nan 8.370 nan 0.000 0.501 34 K N 0.975 121.386 120.400 0.019 0.000 2.107 34 K HA -0.252 4.077 4.320 0.016 0.000 0.211 34 K C 1.696 178.316 176.600 0.033 0.000 1.049 34 K CA 1.082 57.379 56.287 0.017 0.000 0.927 34 K CB -1.192 31.323 32.500 0.026 0.000 0.714 34 K HN 0.375 nan 8.250 nan 0.000 0.452 35 F N 1.586 121.497 119.950 -0.066 0.000 2.134 35 F HA -0.068 4.469 4.527 0.017 0.000 0.299 35 F C 2.267 178.039 175.800 -0.047 0.000 1.097 35 F CA 1.052 59.007 58.000 -0.075 0.000 1.264 35 F CB -0.243 38.673 39.000 -0.140 0.000 1.001 35 F HN -0.006 nan 8.300 nan 0.000 0.479 36 L N -0.077 121.083 121.223 -0.105 0.000 2.023 36 L HA -0.192 4.158 4.340 0.016 0.000 0.205 36 L C 2.461 179.222 176.870 -0.182 0.000 1.073 36 L CA 1.425 56.149 54.840 -0.193 0.000 0.745 36 L CB -0.515 41.465 42.059 -0.132 0.000 0.900 36 L HN 0.059 nan 8.230 nan 0.000 0.435 37 K N -0.279 120.054 120.400 -0.113 0.000 2.077 37 K HA -0.256 4.074 4.320 0.016 0.000 0.213 37 K C 1.980 178.522 176.600 -0.097 0.000 1.051 37 K CA 1.884 58.121 56.287 -0.083 0.000 0.929 37 K CB -0.051 32.416 32.500 -0.056 0.000 0.715 37 K HN 0.243 nan 8.250 nan 0.000 0.451 38 E N 0.575 120.696 120.200 -0.132 0.000 2.012 38 E HA -0.196 4.164 4.350 0.016 0.000 0.197 38 E C 2.116 178.620 176.600 -0.160 0.000 1.007 38 E CA 1.141 57.458 56.400 -0.137 0.000 0.816 38 E CB -0.309 29.298 29.700 -0.155 0.000 0.762 38 E HN 0.273 nan 8.360 nan 0.000 0.451 39 Q N 0.238 119.874 119.800 -0.274 0.000 2.173 39 Q HA -0.162 4.188 4.340 0.016 0.000 0.208 39 Q C 2.408 178.359 176.000 -0.081 0.000 0.989 39 Q CA 1.049 56.722 55.803 -0.217 0.000 0.872 39 Q CB -0.489 28.059 28.738 -0.317 0.000 0.909 39 Q HN 0.413 nan 8.270 nan 0.000 0.420 40 I N 0.245 120.776 120.570 -0.065 0.000 2.614 40 I HA -0.239 3.941 4.170 0.016 0.000 0.258 40 I C 1.909 178.018 176.117 -0.014 0.000 1.189 40 I CA 0.924 62.218 61.300 -0.010 0.000 1.462 40 I CB -0.049 37.951 38.000 0.001 0.000 1.092 40 I HN 0.133 nan 8.210 nan 0.000 0.442 41 K N 0.619 121.002 120.400 -0.029 0.000 2.228 41 K HA 0.016 4.346 4.320 0.016 0.000 0.202 41 K C 1.848 178.445 176.600 -0.004 0.000 1.051 41 K CA 0.851 57.126 56.287 -0.020 0.000 0.960 41 K CB 0.029 32.513 32.500 -0.028 0.000 0.743 41 K HN 0.291 nan 8.250 nan 0.000 0.458 42 L N 0.276 121.497 121.223 -0.002 0.000 2.362 42 L HA -0.055 4.294 4.340 0.016 0.000 0.219 42 L C 0.577 177.474 176.870 0.044 0.000 1.134 42 L CA 0.693 55.541 54.840 0.014 0.000 0.807 42 L CB -0.145 41.917 42.059 0.005 0.000 0.927 42 L HN 0.127 nan 8.230 nan 0.000 0.447 43 D N -0.136 120.307 120.400 0.072 0.000 3.407 43 D HA 0.221 4.871 4.640 0.016 0.000 0.291 43 D C 0.461 176.863 176.300 0.171 0.000 1.309 43 D CA 0.768 54.844 54.000 0.128 0.000 0.747 43 D CB 0.115 41.014 40.800 0.165 0.000 1.343 43 D HN 0.170 nan 8.370 nan 0.000 0.631 44 E N -0.340 119.910 120.200 0.082 0.000 2.440 44 E HA -0.070 4.290 4.350 0.016 0.000 0.246 44 E C 1.385 177.937 176.600 -0.081 0.000 1.165 44 E CA 1.592 58.010 56.400 0.030 0.000 0.726 44 E CB -2.602 27.149 29.700 0.084 0.000 1.271 44 E HN 1.592 nan 8.360 nan 0.000 0.397 45 G N -2.898 105.868 108.800 -0.057 0.000 2.241 45 G HA2 -0.287 3.683 3.960 0.016 0.000 0.244 45 G HA3 -0.287 3.683 3.960 0.016 0.000 0.244 45 G C 0.426 175.262 174.900 -0.105 0.000 0.998 45 G CA 0.382 45.407 45.100 -0.126 0.000 0.621 45 G HN 1.212 nan 8.290 nan 0.000 0.519 46 W N 0.063 121.363 121.300 0.001 0.000 2.170 46 W HA 0.532 5.202 4.660 0.016 0.000 0.336 46 W C 0.301 176.828 176.519 0.015 0.000 1.283 46 W CA -0.523 56.819 57.345 -0.005 0.000 1.224 46 W CB 1.152 30.601 29.460 -0.017 0.000 1.132 46 W HN 0.148 nan 8.180 nan 0.000 0.571 47 V N 4.121 124.225 119.914 0.317 0.000 2.686 47 V HA 0.297 4.426 4.120 0.016 0.000 0.306 47 V C -2.253 173.930 176.094 0.148 0.000 1.065 47 V CA -2.431 59.989 62.300 0.200 0.000 0.894 47 V CB 2.057 34.016 31.823 0.227 0.000 1.004 47 V HN 0.285 nan 8.190 nan 0.000 0.424 48 P HA 0.286 nan 4.420 nan 0.000 0.276 48 P C 0.935 178.197 177.300 -0.062 0.000 1.235 48 P CA -0.114 62.990 63.100 0.006 0.000 0.772 48 P CB 0.741 32.459 31.700 0.030 0.000 0.871 49 L N 2.063 123.131 121.223 -0.259 0.000 2.261 49 L HA -0.239 4.111 4.340 0.016 0.000 0.216 49 L C 2.643 179.211 176.870 -0.502 0.000 1.114 49 L CA 1.969 56.510 54.840 -0.500 0.000 0.777 49 L CB -1.005 40.458 42.059 -0.994 0.000 0.910 49 L HN 0.452 nan 8.230 nan 0.000 0.440 50 E N 0.600 120.637 120.200 -0.272 0.000 2.150 50 E HA -0.172 4.187 4.350 0.016 0.000 0.193 50 E C 1.921 178.620 176.600 0.164 0.000 0.985 50 E CA 1.483 57.976 56.400 0.156 0.000 0.814 50 E CB -0.552 29.292 29.700 0.240 0.000 0.752 50 E HN 0.601 nan 8.360 nan 0.000 0.466 51 I N -0.469 120.183 120.570 0.136 0.000 2.852 51 I HA -0.077 4.102 4.170 0.016 0.000 0.264 51 I C 2.489 178.812 176.117 0.343 0.000 1.179 51 I CA 0.437 61.879 61.300 0.236 0.000 1.480 51 I CB 0.070 38.216 38.000 0.243 0.000 1.111 51 I HN 0.203 nan 8.210 nan 0.000 0.441 52 M N 0.736 120.463 119.600 0.211 0.000 2.099 52 M HA -0.126 4.364 4.480 0.016 0.000 0.262 52 M C 2.504 178.970 176.300 0.277 0.000 1.067 52 M CA 1.788 57.188 55.300 0.168 0.000 1.124 52 M CB -0.963 31.634 32.600 -0.005 0.000 1.353 52 M HN 0.281 nan 8.290 nan 0.000 0.410 53 I N -2.315 118.381 120.570 0.211 0.000 2.800 53 I HA -0.241 3.939 4.170 0.016 0.000 0.266 53 I C 2.058 178.332 176.117 0.261 0.000 1.249 53 I CA 1.335 62.783 61.300 0.247 0.000 1.458 53 I CB -0.637 37.539 38.000 0.293 0.000 1.093 53 I HN 0.237 nan 8.210 nan 0.000 0.466 54 K N 0.851 121.427 120.400 0.294 0.000 2.217 54 K HA 0.031 4.360 4.320 0.016 0.000 0.202 54 K C 0.228 176.920 176.600 0.153 0.000 1.051 54 K CA 0.287 56.684 56.287 0.184 0.000 0.952 54 K CB -0.014 32.559 32.500 0.121 0.000 0.736 54 K HN 0.152 nan 8.250 nan 0.000 0.453 55 F N 2.060 122.021 119.950 0.017 0.000 2.602 55 F HA -0.053 4.484 4.527 0.017 0.000 0.385 55 F C 1.274 177.116 175.800 0.070 0.000 1.063 55 F CA 0.315 58.301 58.000 -0.023 0.000 1.233 55 F CB 0.011 38.956 39.000 -0.093 0.000 1.067 55 F HN 0.096 nan 8.300 nan 0.000 0.564 56 N N 2.515 121.301 118.700 0.144 0.000 2.018 56 N HA -0.220 4.529 4.740 0.016 0.000 0.196 56 N C 1.815 177.432 175.510 0.177 0.000 1.043 56 N CA 1.611 54.734 53.050 0.122 0.000 0.856 56 N CB -0.083 38.433 38.487 0.048 0.000 1.042 56 N HN 0.521 nan 8.380 nan 0.000 0.423 57 R N 0.204 120.850 120.500 0.243 0.000 2.120 57 R HA -0.103 4.246 4.340 0.016 0.000 0.234 57 R C 2.130 178.547 176.300 0.195 0.000 1.123 57 R CA 0.733 56.950 56.100 0.196 0.000 0.975 57 R CB -0.320 30.089 30.300 0.182 0.000 0.866 57 R HN 0.255 nan 8.270 nan 0.000 0.446 58 L N 1.386 122.794 121.223 0.309 0.000 2.072 58 L HA -0.114 4.236 4.340 0.016 0.000 0.205 58 L C 1.928 178.904 176.870 0.177 0.000 1.079 58 L CA 1.725 56.705 54.840 0.233 0.000 0.752 58 L CB -0.769 41.484 42.059 0.323 0.000 0.906 58 L HN 0.114 nan 8.230 nan 0.000 0.436 59 N N -0.179 118.638 118.700 0.195 0.000 2.104 59 N HA -0.259 4.490 4.740 0.016 0.000 0.190 59 N C 2.125 177.697 175.510 0.105 0.000 1.024 59 N CA 1.414 54.552 53.050 0.148 0.000 0.853 59 N CB -0.033 38.537 38.487 0.138 0.000 1.008 59 N HN 0.267 nan 8.380 nan 0.000 0.424 60 R N 0.403 120.959 120.500 0.094 0.000 2.159 60 R HA 0.024 4.373 4.340 0.016 0.000 0.237 60 R C 2.344 178.676 176.300 0.054 0.000 1.131 60 R CA 1.090 57.229 56.100 0.064 0.000 0.982 60 R CB -0.738 29.595 30.300 0.056 0.000 0.868 60 R HN 0.436 nan 8.270 nan 0.000 0.453 61 L N -2.172 119.088 121.223 0.061 0.000 2.200 61 L HA 0.320 4.670 4.340 0.016 0.000 0.200 61 L C 1.126 178.029 176.870 0.054 0.000 1.072 61 L CA 1.113 55.981 54.840 0.046 0.000 0.787 61 L CB 0.181 42.262 42.059 0.037 0.000 0.957 61 L HN 0.249 nan 8.230 nan 0.000 0.459 62 T N -2.342 112.258 114.554 0.077 0.000 3.003 62 T HA 0.118 4.478 4.350 0.016 0.000 0.354 62 T C -0.112 174.663 174.700 0.124 0.000 1.651 62 T CA -0.023 62.128 62.100 0.086 0.000 1.103 62 T CB 1.580 70.494 68.868 0.077 0.000 1.450 62 T HN 0.023 nan 8.240 nan 0.000 0.484 63 T N 1.021 115.651 114.554 0.128 0.000 3.040 63 T HA 0.265 4.624 4.350 0.016 0.000 0.266 63 T C -0.022 174.806 174.700 0.213 0.000 1.005 63 T CA -0.056 62.150 62.100 0.177 0.000 0.906 63 T CB -0.066 68.876 68.868 0.124 0.000 1.082 63 T HN 0.524 nan 8.240 nan 0.000 0.531 64 D N 1.125 121.621 120.400 0.161 0.000 2.336 64 D HA 0.103 4.752 4.640 0.016 0.000 0.249 64 D C 0.670 177.144 176.300 0.290 0.000 1.213 64 D CA -0.443 53.637 54.000 0.134 0.000 0.870 64 D CB 0.372 41.214 40.800 0.071 0.000 1.076 64 D HN 0.091 nan 8.370 nan 0.000 0.483 65 F N 3.007 122.978 119.950 0.034 0.000 2.126 65 F HA -0.195 4.341 4.527 0.015 0.000 0.299 65 F C 2.156 177.971 175.800 0.025 0.000 1.096 65 F CA 0.716 58.736 58.000 0.033 0.000 1.255 65 F CB -0.896 38.121 39.000 0.029 0.000 0.997 65 F HN 0.463 nan 8.300 nan 0.000 0.479 66 N N 0.463 119.291 118.700 0.213 0.000 2.106 66 N HA -0.127 4.622 4.740 0.016 0.000 0.188 66 N C 2.162 177.726 175.510 0.090 0.000 1.029 66 N CA 1.395 54.516 53.050 0.119 0.000 0.848 66 N CB -0.729 37.802 38.487 0.073 0.000 1.007 66 N HN 0.135 nan 8.380 nan 0.000 0.423 67 V N 2.328 122.295 119.914 0.088 0.000 2.324 67 V HA -0.201 3.928 4.120 0.016 0.000 0.250 67 V C 2.324 178.455 176.094 0.062 0.000 1.060 67 V CA 1.317 63.655 62.300 0.064 0.000 1.042 67 V CB -0.453 31.406 31.823 0.061 0.000 0.650 67 V HN 0.243 nan 8.190 nan 0.000 0.450 68 I N -0.621 120.000 120.570 0.085 0.000 2.493 68 I HA -0.176 4.004 4.170 0.016 0.000 0.254 68 I C 2.226 178.368 176.117 0.041 0.000 1.160 68 I CA 0.958 62.295 61.300 0.062 0.000 1.445 68 I CB -0.216 37.825 38.000 0.067 0.000 1.086 68 I HN 0.164 nan 8.210 nan 0.000 0.433 69 V N 0.879 120.824 119.914 0.052 0.000 2.488 69 V HA -0.192 3.937 4.120 0.016 0.000 0.246 69 V C 2.924 179.035 176.094 0.028 0.000 1.046 69 V CA 2.150 64.473 62.300 0.037 0.000 1.053 69 V CB -0.845 31.007 31.823 0.048 0.000 0.679 69 V HN 0.576 nan 8.190 nan 0.000 0.458 70 E N 0.314 120.532 120.200 0.030 0.000 2.072 70 E HA -0.163 4.196 4.350 0.016 0.000 0.191 70 E C 2.266 178.874 176.600 0.014 0.000 0.985 70 E CA 1.578 57.990 56.400 0.021 0.000 0.801 70 E CB -0.926 28.786 29.700 0.020 0.000 0.750 70 E HN 0.658 nan 8.360 nan 0.000 0.452 71 A N 0.509 123.336 122.820 0.013 0.000 1.892 71 A HA -0.091 4.238 4.320 0.016 0.000 0.218 71 A C 2.533 180.119 177.584 0.003 0.000 1.188 71 A CA 1.803 53.842 52.037 0.003 0.000 0.631 71 A CB -0.486 18.515 19.000 0.001 0.000 0.822 71 A HN 0.477 nan 8.150 nan 0.000 0.447 72 L N -0.012 121.214 121.223 0.006 0.000 2.068 72 L HA -0.130 4.219 4.340 0.016 0.000 0.204 72 L C 3.015 179.887 176.870 0.004 0.000 1.076 72 L CA 1.270 56.111 54.840 0.002 0.000 0.753 72 L CB -0.687 41.368 42.059 -0.007 0.000 0.910 72 L HN 0.611 nan 8.230 nan 0.000 0.439 73 S N -0.180 115.525 115.700 0.008 0.000 2.400 73 S HA -0.227 4.252 4.470 0.016 0.000 0.234 73 S C 1.471 176.075 174.600 0.007 0.000 1.049 73 S CA 1.470 59.676 58.200 0.009 0.000 1.039 73 S CB -0.566 62.642 63.200 0.012 0.000 0.856 73 S HN 0.249 nan 8.310 nan 0.000 0.465 74 K N 1.556 121.960 120.400 0.007 0.000 3.101 74 K HA 0.508 4.837 4.320 0.016 0.000 0.229 74 K C 0.100 176.706 176.600 0.011 0.000 1.232 74 K CA 0.076 56.368 56.287 0.007 0.000 1.210 74 K CB 0.276 32.779 32.500 0.006 0.000 1.284 74 K HN 0.529 nan 8.250 nan 0.000 0.448 75 S N 0.428 116.135 115.700 0.012 0.000 2.652 75 S HA 0.488 4.967 4.470 0.016 0.000 0.270 75 S C 1.596 176.210 174.600 0.024 0.000 1.243 75 S CA 0.283 58.497 58.200 0.023 0.000 0.999 75 S CB 1.284 64.496 63.200 0.019 0.000 0.973 75 S HN 0.549 nan 8.310 nan 0.000 0.544 76 K N 1.480 121.904 120.400 0.040 0.000 2.214 76 K HA 0.467 4.797 4.320 0.016 0.000 0.201 76 K C 2.214 178.822 176.600 0.014 0.000 1.049 76 K CA 1.053 57.358 56.287 0.030 0.000 0.978 76 K CB -1.293 31.236 32.500 0.048 0.000 0.842 76 K HN 0.837 nan 8.250 nan 0.000 0.474 77 A N 0.077 122.904 122.820 0.013 0.000 1.969 77 A HA 0.319 4.649 4.320 0.016 0.000 0.218 77 A C 1.576 179.152 177.584 -0.013 0.000 1.169 77 A CA 2.013 54.046 52.037 -0.008 0.000 0.635 77 A CB -0.739 18.252 19.000 -0.015 0.000 0.810 77 A HN 1.620 nan 8.150 nan 0.000 0.445 78 E N -2.955 117.238 120.200 -0.012 0.000 2.222 78 E HA 0.011 4.370 4.350 0.016 0.000 0.189 78 E C 0.590 177.165 176.600 -0.041 0.000 1.415 78 E CA 1.376 57.762 56.400 -0.024 0.000 0.689 78 E CB -2.787 26.902 29.700 -0.018 0.000 1.107 78 E HN 2.042 nan 8.360 nan 0.000 0.350 79 L N -0.242 120.949 121.223 -0.053 0.000 2.672 79 L HA 0.703 5.052 4.340 0.016 0.000 0.236 79 L C 1.394 178.186 176.870 -0.130 0.000 1.092 79 L CA 1.170 55.965 54.840 -0.074 0.000 0.887 79 L CB -0.063 41.965 42.059 -0.052 0.000 1.168 79 L HN 0.622 nan 8.230 nan 0.000 0.502 80 M N 0.036 119.551 119.600 -0.142 0.000 2.444 80 M HA 0.608 5.098 4.480 0.016 0.000 0.319 80 M C -0.626 175.575 176.300 -0.166 0.000 1.183 80 M CA -0.541 54.625 55.300 -0.222 0.000 1.032 80 M CB 1.264 33.730 32.600 -0.223 0.000 1.569 80 M HN 0.358 nan 8.290 nan 0.000 0.468 81 E N 1.302 121.380 120.200 -0.203 0.000 2.222 81 E HA 0.596 4.956 4.350 0.016 0.000 0.267 81 E C -1.208 175.443 176.600 0.084 0.000 0.884 81 E CA -0.533 55.814 56.400 -0.088 0.000 0.764 81 E CB 2.591 32.175 29.700 -0.193 0.000 1.169 81 E HN 0.524 nan 8.360 nan 0.000 0.413 82 I N 2.033 122.708 120.570 0.175 0.000 2.437 82 I HA 0.171 4.350 4.170 0.016 0.000 0.298 82 I C 0.751 177.028 176.117 0.267 0.000 0.984 82 I CA -0.479 60.946 61.300 0.209 0.000 1.214 82 I CB 1.664 39.710 38.000 0.077 0.000 1.365 82 I HN 0.491 nan 8.210 nan 0.000 0.469 83 S N 3.295 119.000 115.700 0.008 0.000 2.634 83 S HA 0.283 4.762 4.470 0.016 0.000 0.261 83 S C 1.220 175.701 174.600 -0.198 0.000 1.271 83 S CA 0.159 58.104 58.200 -0.426 0.000 0.985 83 S CB 1.192 63.813 63.200 -0.966 0.000 0.968 83 S HN 0.738 nan 8.310 nan 0.000 0.568 84 E N 0.898 120.963 120.200 -0.226 0.000 2.031 84 E HA -0.183 4.176 4.350 0.016 0.000 0.193 84 E C 1.293 177.832 176.600 -0.102 0.000 0.994 84 E CA 1.790 58.119 56.400 -0.118 0.000 0.800 84 E CB -1.695 27.938 29.700 -0.111 0.000 0.752 84 E HN 1.001 nan 8.360 nan 0.000 0.447 85 D N -0.508 119.810 120.400 -0.137 0.000 2.336 85 D HA 0.043 4.692 4.640 0.016 0.000 0.229 85 D C 0.102 176.363 176.300 -0.065 0.000 1.061 85 D CA 0.355 54.302 54.000 -0.089 0.000 0.875 85 D CB -0.285 40.458 40.800 -0.094 0.000 0.904 85 D HN 0.451 nan 8.370 nan 0.000 0.525 86 K N -0.774 119.577 120.400 -0.080 0.000 3.278 86 K HA -0.202 4.127 4.320 0.016 0.000 0.270 86 K C 0.385 176.970 176.600 -0.025 0.000 0.955 86 K CA 1.079 57.342 56.287 -0.040 0.000 0.723 86 K CB -2.380 30.121 32.500 0.002 0.000 1.382 86 K HN 0.592 nan 8.250 nan 0.000 0.461 87 T N -3.535 110.970 114.554 -0.082 0.000 2.993 87 T HA 0.140 4.499 4.350 0.016 0.000 0.260 87 T C 0.108 174.724 174.700 -0.139 0.000 0.939 87 T CA -0.399 61.653 62.100 -0.079 0.000 0.886 87 T CB 0.446 69.299 68.868 -0.025 0.000 1.209 87 T HN 0.218 nan 8.240 nan 0.000 0.518 88 K N 1.630 121.949 120.400 -0.134 0.000 2.385 88 K HA 0.813 5.143 4.320 0.016 0.000 0.248 88 K C -0.815 175.893 176.600 0.179 0.000 0.955 88 K CA -1.029 55.246 56.287 -0.019 0.000 0.816 88 K CB 2.650 35.108 32.500 -0.070 0.000 1.250 88 K HN 0.411 nan 8.250 nan 0.000 0.434 89 I N -1.976 118.765 120.570 0.284 0.000 3.108 89 I HA 0.722 4.902 4.170 0.016 0.000 0.312 89 I C -0.811 175.367 176.117 0.102 0.000 1.095 89 I CA -1.193 60.255 61.300 0.247 0.000 1.000 89 I CB 2.269 40.262 38.000 -0.011 0.000 1.229 89 I HN 0.774 nan 8.210 nan 0.000 0.454 90 R N 1.518 121.828 120.500 -0.317 0.000 2.728 90 R HA 0.442 4.791 4.340 0.016 0.000 0.274 90 R C -1.666 174.250 176.300 -0.640 0.000 1.032 90 R CA -1.044 54.714 56.100 -0.571 0.000 0.866 90 R CB 1.284 31.077 30.300 -0.846 0.000 1.263 90 R HN 0.813 nan 8.270 nan 0.000 0.475 91 R N 1.442 121.626 120.500 -0.527 0.000 2.298 91 R HA 0.139 4.488 4.340 0.016 0.000 0.310 91 R C -0.479 175.641 176.300 -0.301 0.000 1.068 91 R CA -0.088 55.795 56.100 -0.360 0.000 0.957 91 R CB 1.153 31.373 30.300 -0.134 0.000 1.003 91 R HN 0.636 nan 8.270 nan 0.000 0.454 92 S N 5.730 121.282 115.700 -0.247 0.000 2.596 92 S HA 0.037 4.517 4.470 0.016 0.000 0.298 92 S C -1.233 173.268 174.600 -0.164 0.000 1.255 92 S CA -1.301 56.776 58.200 -0.205 0.000 1.083 92 S CB 0.791 63.907 63.200 -0.141 0.000 0.837 92 S HN 0.602 nan 8.310 nan 0.000 0.499 93 P HA -0.109 nan 4.420 nan 0.000 0.221 93 P C 0.998 178.244 177.300 -0.090 0.000 1.145 93 P CA 1.025 64.048 63.100 -0.128 0.000 0.795 93 P CB -0.247 31.377 31.700 -0.127 0.000 0.775 94 S N -1.591 114.059 115.700 -0.084 0.000 2.701 94 S HA 0.098 4.578 4.470 0.016 0.000 0.220 94 S C 0.833 175.397 174.600 -0.060 0.000 0.954 94 S CA -0.075 58.087 58.200 -0.063 0.000 0.936 94 S CB -0.634 62.533 63.200 -0.054 0.000 0.777 94 S HN 0.119 nan 8.310 nan 0.000 0.518 95 K N 2.640 122.999 120.400 -0.068 0.000 2.954 95 K HA 0.322 4.652 4.320 0.016 0.000 0.171 95 K C -2.876 173.690 176.600 -0.057 0.000 1.079 95 K CA -1.721 54.531 56.287 -0.059 0.000 0.908 95 K CB 1.442 33.905 32.500 -0.061 0.000 1.142 95 K HN 0.311 nan 8.250 nan 0.000 0.613 96 P HA 0.034 nan 4.420 nan 0.000 0.272 96 P C -0.122 177.148 177.300 -0.050 0.000 1.240 96 P CA -0.295 62.773 63.100 -0.052 0.000 0.791 96 P CB 1.053 32.722 31.700 -0.052 0.000 0.978 97 L N 1.949 123.144 121.223 -0.046 0.000 2.453 97 L HA 0.278 4.627 4.340 0.016 0.000 0.261 97 L C -1.552 175.276 176.870 -0.071 0.000 1.179 97 L CA -1.729 53.083 54.840 -0.047 0.000 0.813 97 L CB -0.602 41.436 42.059 -0.035 0.000 1.110 97 L HN 0.342 nan 8.230 nan 0.000 0.466 98 P HA 0.039 nan 4.420 nan 0.000 0.271 98 P C -0.848 176.367 177.300 -0.141 0.000 1.233 98 P CA -0.382 62.613 63.100 -0.175 0.000 0.789 98 P CB 0.414 31.919 31.700 -0.324 0.000 0.951 99 E N 0.956 121.060 120.200 -0.161 0.000 2.052 99 E HA 0.135 4.495 4.350 0.016 0.000 0.283 99 E C -0.780 175.766 176.600 -0.089 0.000 1.071 99 E CA -0.340 56.001 56.400 -0.098 0.000 0.851 99 E CB 0.393 30.042 29.700 -0.084 0.000 1.066 99 E HN 0.077 nan 8.360 nan 0.000 0.396 100 V N 5.442 125.351 119.914 -0.008 0.000 2.364 100 V HA 0.046 4.176 4.120 0.016 0.000 0.252 100 V C 0.999 177.152 176.094 0.098 0.000 1.075 100 V CA -0.056 62.312 62.300 0.114 0.000 1.033 100 V CB -0.250 31.636 31.823 0.105 0.000 1.116 100 V HN 0.620 nan 8.190 nan 0.000 0.488 101 T N -0.091 114.544 114.554 0.134 0.000 2.923 101 T HA 0.310 4.670 4.350 0.016 0.000 0.281 101 T C 0.787 175.544 174.700 0.094 0.000 0.995 101 T CA -0.711 61.439 62.100 0.085 0.000 0.985 101 T CB 1.704 70.608 68.868 0.060 0.000 1.114 101 T HN 0.394 nan 8.240 nan 0.000 0.548 102 D N 0.512 120.940 120.400 0.047 0.000 2.117 102 D HA -0.001 4.648 4.640 0.016 0.000 0.198 102 D C 2.542 178.861 176.300 0.032 0.000 0.982 102 D CA 1.766 55.779 54.000 0.023 0.000 0.828 102 D CB -0.694 40.109 40.800 0.005 0.000 0.967 102 D HN 0.902 nan 8.370 nan 0.000 0.464 103 E N 0.484 120.715 120.200 0.051 0.000 2.171 103 E HA -0.244 4.115 4.350 0.016 0.000 0.197 103 E C 1.846 178.508 176.600 0.103 0.000 0.997 103 E CA 1.281 57.716 56.400 0.059 0.000 0.810 103 E CB -1.097 28.638 29.700 0.059 0.000 0.738 103 E HN 0.498 nan 8.360 nan 0.000 0.467 104 Y N 0.797 121.091 120.300 -0.011 0.000 2.301 104 Y HA 0.046 4.606 4.550 0.017 0.000 0.295 104 Y C 2.640 178.537 175.900 -0.005 0.000 1.119 104 Y CA 1.811 59.908 58.100 -0.005 0.000 1.162 104 Y CB 0.120 38.575 38.460 -0.008 0.000 1.046 104 Y HN 0.112 nan 8.280 nan 0.000 0.538 105 K N 0.735 121.053 120.400 -0.136 0.000 2.147 105 K HA -0.172 4.157 4.320 0.016 0.000 0.205 105 K C 1.964 178.455 176.600 -0.181 0.000 1.049 105 K CA 1.271 57.429 56.287 -0.216 0.000 0.936 105 K CB -0.961 31.482 32.500 -0.095 0.000 0.722 105 K HN 0.642 nan 8.250 nan 0.000 0.446 106 N N 0.890 119.525 118.700 -0.108 0.000 2.171 106 N HA -0.187 4.562 4.740 0.016 0.000 0.184 106 N C 1.681 177.140 175.510 -0.086 0.000 1.021 106 N CA 1.804 54.805 53.050 -0.081 0.000 0.854 106 N CB -0.262 38.198 38.487 -0.045 0.000 0.994 106 N HN 0.381 nan 8.380 nan 0.000 0.426 107 D N -0.193 120.158 120.400 -0.082 0.000 2.263 107 D HA -0.053 4.597 4.640 0.016 0.000 0.208 107 D C 1.837 178.090 176.300 -0.079 0.000 0.971 107 D CA 0.439 54.409 54.000 -0.049 0.000 0.867 107 D CB 0.299 41.115 40.800 0.028 0.000 0.929 107 D HN 0.061 nan 8.370 nan 0.000 0.492 108 V N -0.164 119.631 119.914 -0.199 0.000 2.719 108 V HA -0.086 4.044 4.120 0.016 0.000 0.252 108 V C 2.153 178.226 176.094 -0.035 0.000 1.065 108 V CA 1.228 63.440 62.300 -0.146 0.000 1.086 108 V CB -0.228 31.427 31.823 -0.279 0.000 0.700 108 V HN 0.126 nan 8.190 nan 0.000 0.467 109 K N 0.442 120.809 120.400 -0.056 0.000 2.103 109 K HA -0.024 4.305 4.320 0.016 0.000 0.204 109 K C 1.857 178.486 176.600 0.047 0.000 1.052 109 K CA 1.032 57.308 56.287 -0.019 0.000 0.945 109 K CB -0.145 32.317 32.500 -0.064 0.000 0.722 109 K HN 0.433 nan 8.250 nan 0.000 0.443 110 N N 0.606 119.315 118.700 0.015 0.000 2.512 110 N HA -0.094 4.656 4.740 0.016 0.000 0.183 110 N C 0.958 176.565 175.510 0.162 0.000 1.073 110 N CA 0.776 53.826 53.050 -0.000 0.000 0.911 110 N CB 0.168 38.620 38.487 -0.058 0.000 0.964 110 N HN 0.156 nan 8.380 nan 0.000 0.447 111 R N 0.121 120.741 120.500 0.201 0.000 2.393 111 R HA 0.226 4.576 4.340 0.016 0.000 0.244 111 R C -0.143 176.388 176.300 0.385 0.000 0.920 111 R CA -0.059 56.224 56.100 0.304 0.000 1.076 111 R CB 0.546 30.975 30.300 0.215 0.000 1.119 111 R HN -0.060 nan 8.270 nan 0.000 0.524 112 S N 0.666 116.574 115.700 0.346 0.000 2.457 112 S HA 0.370 4.849 4.470 0.016 0.000 0.289 112 S C -0.314 174.545 174.600 0.431 0.000 1.163 112 S CA -0.520 57.864 58.200 0.307 0.000 1.078 112 S CB 2.254 65.552 63.200 0.163 0.000 0.987 112 S HN -0.133 nan 8.310 nan 0.000 0.482 113 V N 3.667 123.816 119.914 0.391 0.000 2.680 113 V HA 0.439 4.568 4.120 0.016 0.000 0.309 113 V C -1.040 175.340 176.094 0.476 0.000 1.052 113 V CA -0.885 61.654 62.300 0.398 0.000 0.908 113 V CB 1.731 33.814 31.823 0.434 0.000 1.001 113 V HN 0.865 nan 8.190 nan 0.000 0.431 114 Y N 5.000 125.505 120.300 0.341 0.000 2.341 114 Y HA 0.780 5.337 4.550 0.011 0.000 0.337 114 Y C -0.588 175.409 175.900 0.161 0.000 1.014 114 Y CA -0.685 57.548 58.100 0.221 0.000 1.111 114 Y CB 1.309 39.896 38.460 0.212 0.000 1.194 114 Y HN 0.522 nan 8.280 nan 0.000 0.462 115 I N 7.264 127.591 120.570 -0.404 0.000 2.478 115 I HA 0.356 4.535 4.170 0.016 0.000 0.287 115 I C -1.025 174.839 176.117 -0.421 0.000 1.042 115 I CA -1.081 60.133 61.300 -0.144 0.000 1.067 115 I CB 1.770 39.940 38.000 0.283 0.000 1.233 115 I HN 0.448 nan 8.210 nan 0.000 0.431 116 K N 4.430 124.684 120.400 -0.244 0.000 2.270 116 K HA 0.730 5.060 4.320 0.016 0.000 0.255 116 K C 0.171 176.746 176.600 -0.042 0.000 0.936 116 K CA -0.451 55.737 56.287 -0.166 0.000 0.809 116 K CB 1.872 34.356 32.500 -0.027 0.000 1.131 116 K HN 0.900 nan 8.250 nan 0.000 0.427 117 G N 3.681 112.455 108.800 -0.043 0.000 2.165 117 G HA2 -0.060 3.910 3.960 0.016 0.000 0.144 117 G HA3 -0.060 3.910 3.960 0.016 0.000 0.144 117 G C -1.011 173.721 174.900 -0.281 0.000 1.049 117 G CA -0.653 44.356 45.100 -0.152 0.000 0.741 117 G HN 0.365 nan 8.290 nan 0.000 0.493 118 F N 2.264 122.067 119.950 -0.244 0.000 2.388 118 F HA 0.469 5.004 4.527 0.015 0.000 0.358 118 F C -1.487 174.221 175.800 -0.153 0.000 1.122 118 F CA -2.651 55.223 58.000 -0.210 0.000 1.056 118 F CB 1.721 40.654 39.000 -0.111 0.000 1.155 118 F HN -0.108 nan 8.300 nan 0.000 0.461 119 P HA -0.089 nan 4.420 nan 0.000 0.255 119 P C 0.740 178.087 177.300 0.078 0.000 1.161 119 P CA 0.500 63.646 63.100 0.077 0.000 0.768 119 P CB 0.491 32.275 31.700 0.140 0.000 0.746 120 T N 1.392 115.908 114.554 -0.064 0.000 2.792 120 T HA -0.194 4.166 4.350 0.016 0.000 0.268 120 T C 0.947 175.771 174.700 0.206 0.000 1.059 120 T CA 1.995 64.055 62.100 -0.068 0.000 1.136 120 T CB -0.599 68.222 68.868 -0.078 0.000 0.846 120 T HN 0.611 nan 8.240 nan 0.000 0.489 121 D N 0.780 121.275 120.400 0.160 0.000 2.434 121 D HA 0.386 5.035 4.640 0.016 0.000 0.232 121 D C 0.212 176.616 176.300 0.174 0.000 1.166 121 D CA -0.217 53.875 54.000 0.152 0.000 0.830 121 D CB -0.040 40.812 40.800 0.087 0.000 0.960 121 D HN 0.349 nan 8.370 nan 0.000 0.497 122 A N 0.773 123.757 122.820 0.274 0.000 2.303 122 A HA 0.592 4.921 4.320 0.016 0.000 0.317 122 A C 0.569 178.188 177.584 0.058 0.000 1.149 122 A CA -0.466 51.701 52.037 0.218 0.000 0.822 122 A CB 1.013 20.218 19.000 0.341 0.000 1.131 122 A HN 0.258 nan 8.150 nan 0.000 0.493 123 T N -0.549 114.005 114.554 -0.001 0.000 2.949 123 T HA 0.433 4.792 4.350 0.016 0.000 0.287 123 T C 0.937 175.550 174.700 -0.145 0.000 1.034 123 T CA -0.511 61.533 62.100 -0.093 0.000 1.018 123 T CB 0.714 69.559 68.868 -0.039 0.000 1.135 123 T HN 0.515 nan 8.240 nan 0.000 0.532 124 L N 0.786 121.900 121.223 -0.182 0.000 2.129 124 L HA -0.051 4.298 4.340 0.016 0.000 0.212 124 L C 1.594 178.392 176.870 -0.119 0.000 1.087 124 L CA 2.063 56.786 54.840 -0.195 0.000 0.757 124 L CB -1.094 40.855 42.059 -0.183 0.000 0.896 124 L HN 0.793 nan 8.230 nan 0.000 0.434 125 D N -1.270 119.091 120.400 -0.065 0.000 2.234 125 D HA -0.120 4.530 4.640 0.016 0.000 0.205 125 D C 1.680 178.000 176.300 0.033 0.000 0.962 125 D CA 0.898 54.886 54.000 -0.020 0.000 0.855 125 D CB -0.055 40.741 40.800 -0.007 0.000 0.951 125 D HN 0.367 nan 8.370 nan 0.000 0.500 126 D N 0.316 120.745 120.400 0.049 0.000 2.097 126 D HA -0.054 4.595 4.640 0.016 0.000 0.197 126 D C 2.183 178.591 176.300 0.180 0.000 0.984 126 D CA 0.648 54.730 54.000 0.137 0.000 0.826 126 D CB -0.101 40.794 40.800 0.158 0.000 0.973 126 D HN 0.258 nan 8.370 nan 0.000 0.460 127 I N 0.974 121.592 120.570 0.081 0.000 2.252 127 I HA -0.205 3.975 4.170 0.016 0.000 0.245 127 I C 2.398 178.578 176.117 0.105 0.000 1.102 127 I CA 0.905 62.260 61.300 0.092 0.000 1.385 127 I CB -0.128 37.751 38.000 -0.202 0.000 1.064 127 I HN -0.097 nan 8.210 nan 0.000 0.414 128 K N 0.919 121.321 120.400 0.002 0.000 2.032 128 K HA -0.240 4.089 4.320 0.016 0.000 0.209 128 K C 2.413 179.039 176.600 0.043 0.000 1.048 128 K CA 2.134 58.408 56.287 -0.022 0.000 0.927 128 K CB -0.415 32.050 32.500 -0.059 0.000 0.712 128 K HN 0.452 nan 8.250 nan 0.000 0.441 129 E N 0.767 121.026 120.200 0.097 0.000 2.058 129 E HA -0.242 4.117 4.350 0.016 0.000 0.194 129 E C 1.488 178.197 176.600 0.182 0.000 0.997 129 E CA 1.677 58.153 56.400 0.126 0.000 0.801 129 E CB -1.278 28.514 29.700 0.153 0.000 0.746 129 E HN 0.581 nan 8.360 nan 0.000 0.450 130 W N 0.370 121.739 121.300 0.115 0.000 2.374 130 W HA 0.017 4.688 4.660 0.017 0.000 0.288 130 W C 1.906 178.506 176.519 0.136 0.000 1.218 130 W CA 1.613 59.057 57.345 0.165 0.000 1.245 130 W CB -0.112 29.494 29.460 0.244 0.000 1.126 130 W HN 0.245 nan 8.180 nan 0.000 0.545 131 L N 0.473 121.671 121.223 -0.042 0.000 2.418 131 L HA 0.010 4.360 4.340 0.016 0.000 0.218 131 L C 2.779 179.543 176.870 -0.176 0.000 1.125 131 L CA 0.940 55.646 54.840 -0.224 0.000 0.835 131 L CB -1.578 40.395 42.059 -0.143 0.000 0.953 131 L HN 0.111 nan 8.230 nan 0.000 0.454 132 E N 0.667 120.809 120.200 -0.096 0.000 2.196 132 E HA -0.334 4.025 4.350 0.016 0.000 0.222 132 E C 1.305 177.867 176.600 -0.064 0.000 1.072 132 E CA 2.242 58.606 56.400 -0.059 0.000 0.902 132 E CB -0.688 29.000 29.700 -0.020 0.000 0.780 132 E HN 0.538 nan 8.360 nan 0.000 0.467 133 D N -1.020 119.328 120.400 -0.087 0.000 2.755 133 D HA 0.380 5.029 4.640 0.016 0.000 0.257 133 D C 0.944 177.210 176.300 -0.056 0.000 1.291 133 D CA 0.714 54.680 54.000 -0.057 0.000 0.836 133 D CB 0.794 41.569 40.800 -0.041 0.000 1.059 133 D HN 0.479 nan 8.370 nan 0.000 0.486 134 K N 0.038 120.401 120.400 -0.061 0.000 2.402 134 K HA 0.511 4.841 4.320 0.016 0.000 0.204 134 K C 0.749 177.404 176.600 0.090 0.000 1.056 134 K CA 0.238 56.534 56.287 0.015 0.000 1.069 134 K CB 1.235 33.735 32.500 0.000 0.000 0.888 134 K HN 0.316 nan 8.250 nan 0.000 0.546 135 G N -0.322 108.520 108.800 0.069 0.000 2.316 135 G HA2 0.118 4.087 3.960 0.016 0.000 0.468 135 G HA3 0.118 4.087 3.960 0.016 0.000 0.468 135 G C -1.470 173.497 174.900 0.112 0.000 1.523 135 G CA -0.612 44.568 45.100 0.132 0.000 0.972 135 G HN 0.332 nan 8.290 nan 0.000 0.667 136 Q N 0.175 120.037 119.800 0.103 0.000 2.271 136 Q HA 0.448 4.798 4.340 0.016 0.000 0.273 136 Q C -0.225 175.780 176.000 0.009 0.000 1.051 136 Q CA -0.054 55.769 55.803 0.034 0.000 0.901 136 Q CB 0.892 29.649 28.738 0.033 0.000 1.174 136 Q HN 0.481 nan 8.270 nan 0.000 0.385 137 V N 6.040 125.878 119.914 -0.126 0.000 2.581 137 V HA 0.209 4.338 4.120 0.016 0.000 0.303 137 V C 0.761 176.742 176.094 -0.187 0.000 1.041 137 V CA -0.387 61.754 62.300 -0.266 0.000 0.907 137 V CB 1.822 33.381 31.823 -0.440 0.000 0.994 137 V HN 0.842 nan 8.190 nan 0.000 0.442 138 L N 2.449 123.555 121.223 -0.195 0.000 2.609 138 L HA 0.417 4.767 4.340 0.016 0.000 0.230 138 L C 0.438 177.173 176.870 -0.224 0.000 1.087 138 L CA 0.366 55.133 54.840 -0.123 0.000 0.874 138 L CB 0.206 42.242 42.059 -0.038 0.000 1.114 138 L HN 0.745 nan 8.230 nan 0.000 0.488 139 N N -0.160 118.297 118.700 -0.405 0.000 2.555 139 N HA 0.440 5.190 4.740 0.016 0.000 0.265 139 N C -1.698 173.543 175.510 -0.449 0.000 1.135 139 N CA -0.400 52.322 53.050 -0.546 0.000 0.925 139 N CB 1.652 39.336 38.487 -1.338 0.000 1.662 139 N HN -0.032 nan 8.380 nan 0.000 0.489 140 I N 1.768 122.113 120.570 -0.375 0.000 2.418 140 I HA 0.344 4.524 4.170 0.016 0.000 0.287 140 I C -0.554 175.431 176.117 -0.221 0.000 1.008 140 I CA -0.599 60.515 61.300 -0.309 0.000 1.104 140 I CB 2.011 39.814 38.000 -0.328 0.000 1.264 140 I HN 0.451 nan 8.210 nan 0.000 0.438 141 Q N 7.405 127.123 119.800 -0.137 0.000 2.394 141 Q HA 0.486 4.835 4.340 0.016 0.000 0.259 141 Q C -1.137 174.796 176.000 -0.111 0.000 1.021 141 Q CA -0.665 55.119 55.803 -0.032 0.000 0.805 141 Q CB 1.361 30.205 28.738 0.176 0.000 1.226 141 Q HN 0.626 nan 8.270 nan 0.000 0.476 142 M N 4.149 123.643 119.600 -0.176 0.000 2.156 142 M HA 0.294 4.784 4.480 0.016 0.000 0.345 142 M C -0.167 176.119 176.300 -0.024 0.000 1.398 142 M CA 0.024 55.174 55.300 -0.251 0.000 1.148 142 M CB 0.493 32.764 32.600 -0.548 0.000 1.663 142 M HN 0.325 nan 8.290 nan 0.000 0.464 143 R N 3.063 123.596 120.500 0.055 0.000 2.590 143 R HA 0.371 4.720 4.340 0.016 0.000 0.274 143 R C -0.422 175.975 176.300 0.162 0.000 1.061 143 R CA 0.193 56.336 56.100 0.071 0.000 1.081 143 R CB 0.537 30.797 30.300 -0.066 0.000 0.984 143 R HN 0.623 nan 8.270 nan 0.000 0.448 144 R N 0.191 120.758 120.500 0.111 0.000 2.725 144 R HA 0.205 4.555 4.340 0.016 0.000 0.277 144 R C 0.133 176.466 176.300 0.055 0.000 0.987 144 R CA -0.593 55.569 56.100 0.104 0.000 0.901 144 R CB 2.060 32.417 30.300 0.095 0.000 1.207 144 R HN 0.750 nan 8.270 nan 0.000 0.463 145 T N -1.007 113.572 114.554 0.042 0.000 3.141 145 T HA 0.080 4.439 4.350 0.016 0.000 0.391 145 T C 1.311 175.926 174.700 -0.142 0.000 1.170 145 T CA -0.039 62.040 62.100 -0.034 0.000 1.054 145 T CB 0.224 69.112 68.868 0.033 0.000 1.487 145 T HN 0.416 nan 8.240 nan 0.000 0.530 146 L N 0.131 121.109 121.223 -0.408 0.000 2.298 146 L HA 0.122 4.471 4.340 0.016 0.000 0.209 146 L C 2.357 179.022 176.870 -0.342 0.000 1.084 146 L CA 0.398 55.018 54.840 -0.366 0.000 0.816 146 L CB -0.430 41.393 42.059 -0.394 0.000 0.967 146 L HN 0.685 nan 8.230 nan 0.000 0.460 147 H N -0.624 118.461 119.070 0.025 0.000 2.547 147 H HA 0.103 4.669 4.556 0.017 0.000 0.274 147 H C 0.110 175.454 175.328 0.026 0.000 1.024 147 H CA 0.026 56.087 56.048 0.022 0.000 1.155 147 H CB -0.392 29.381 29.762 0.018 0.000 1.344 147 H HN -0.000 nan 8.280 nan 0.000 0.598 148 K N -0.803 119.617 120.400 0.034 0.000 3.244 148 K HA -0.090 4.240 4.320 0.016 0.000 0.270 148 K C 0.194 176.852 176.600 0.096 0.000 1.016 148 K CA 0.512 56.831 56.287 0.052 0.000 0.754 148 K CB -2.587 29.938 32.500 0.042 0.000 1.326 148 K HN 0.784 nan 8.250 nan 0.000 0.465 149 A N 0.166 123.063 122.820 0.129 0.000 2.340 149 A HA 0.824 5.153 4.320 0.016 0.000 0.331 149 A C -0.305 177.387 177.584 0.179 0.000 1.140 149 A CA -0.724 51.405 52.037 0.154 0.000 0.801 149 A CB 0.713 19.817 19.000 0.173 0.000 1.234 149 A HN 0.736 nan 8.150 nan 0.000 0.469 150 F N 2.613 122.567 119.950 0.007 0.000 2.556 150 F HA 0.201 4.735 4.527 0.012 0.000 0.344 150 F C 1.160 176.946 175.800 -0.025 0.000 1.255 150 F CA -0.713 57.273 58.000 -0.024 0.000 1.091 150 F CB -0.086 38.892 39.000 -0.038 0.000 1.325 150 F HN 0.739 nan 8.300 nan 0.000 0.627 151 K N 3.640 123.951 120.400 -0.148 0.000 2.448 151 K HA -0.119 4.210 4.320 0.016 0.000 0.200 151 K C 1.708 177.967 176.600 -0.568 0.000 1.045 151 K CA 1.034 57.158 56.287 -0.272 0.000 0.933 151 K CB -0.387 32.044 32.500 -0.116 0.000 0.755 151 K HN 0.998 nan 8.250 nan 0.000 0.481 152 G N 0.647 108.627 108.800 -1.367 0.000 2.217 152 G HA2 -0.297 3.672 3.960 0.016 0.000 0.246 152 G HA3 -0.297 3.672 3.960 0.016 0.000 0.246 152 G C 0.189 174.764 174.900 -0.542 0.000 0.990 152 G CA 0.339 44.752 45.100 -1.145 0.000 0.627 152 G HN 0.453 nan 8.290 nan 0.000 0.522 153 S N 0.372 115.820 115.700 -0.420 0.000 2.593 153 S HA 0.872 5.352 4.470 0.016 0.000 0.297 153 S C 0.033 174.391 174.600 -0.404 0.000 1.112 153 S CA -0.143 57.798 58.200 -0.430 0.000 1.043 153 S CB 2.597 65.480 63.200 -0.528 0.000 1.054 153 S HN 1.607 nan 8.310 nan 0.000 0.516 154 I N -2.243 117.936 120.570 -0.651 0.000 3.354 154 I HA 0.761 4.941 4.170 0.016 0.000 0.316 154 I C -1.881 173.824 176.117 -0.687 0.000 1.182 154 I CA -1.805 59.149 61.300 -0.576 0.000 0.942 154 I CB 1.929 39.630 38.000 -0.498 0.000 1.299 154 I HN 0.653 nan 8.210 nan 0.000 0.473 155 F N 1.825 121.681 119.950 -0.156 0.000 2.536 155 F HA 0.635 5.170 4.527 0.013 0.000 0.322 155 F C -0.568 175.140 175.800 -0.154 0.000 1.144 155 F CA -0.996 56.962 58.000 -0.070 0.000 0.924 155 F CB 2.288 41.301 39.000 0.022 0.000 1.181 155 F HN 0.106 nan 8.300 nan 0.000 0.438 156 V N 4.394 124.323 119.914 0.026 0.000 2.513 156 V HA 0.493 4.623 4.120 0.016 0.000 0.299 156 V C -0.542 175.396 176.094 -0.259 0.000 1.035 156 V CA -0.840 61.300 62.300 -0.267 0.000 0.889 156 V CB 2.131 33.649 31.823 -0.509 0.000 0.988 156 V HN 0.446 nan 8.190 nan 0.000 0.440 157 V N 5.208 124.908 119.914 -0.357 0.000 2.417 157 V HA 0.523 4.653 4.120 0.016 0.000 0.291 157 V C -0.521 175.382 176.094 -0.317 0.000 1.024 157 V CA -0.382 61.802 62.300 -0.193 0.000 0.861 157 V CB 1.364 33.093 31.823 -0.158 0.000 0.985 157 V HN 0.649 nan 8.190 nan 0.000 0.436 158 F N 2.775 122.699 119.950 -0.045 0.000 2.450 158 F HA 0.360 4.897 4.527 0.016 0.000 0.328 158 F C 1.564 177.362 175.800 -0.004 0.000 1.068 158 F CA -0.719 57.248 58.000 -0.054 0.000 1.007 158 F CB 0.885 39.856 39.000 -0.049 0.000 1.251 158 F HN 0.663 nan 8.300 nan 0.000 0.492 159 D N -0.726 119.795 120.400 0.201 0.000 2.269 159 D HA -0.061 4.589 4.640 0.016 0.000 0.208 159 D C 0.037 176.417 176.300 0.133 0.000 0.963 159 D CA 0.889 54.968 54.000 0.131 0.000 0.864 159 D CB -0.099 40.754 40.800 0.089 0.000 0.936 159 D HN 0.339 nan 8.370 nan 0.000 0.505 160 S N -1.527 114.262 115.700 0.149 0.000 2.550 160 S HA 0.415 4.895 4.470 0.016 0.000 0.270 160 S C 0.821 175.479 174.600 0.097 0.000 1.145 160 S CA -0.900 57.364 58.200 0.106 0.000 0.852 160 S CB 0.751 63.993 63.200 0.071 0.000 1.119 160 S HN -0.038 nan 8.310 nan 0.000 0.465 161 I N 1.276 121.899 120.570 0.088 0.000 2.286 161 I HA -0.094 4.085 4.170 0.016 0.000 0.248 161 I C 3.199 179.353 176.117 0.063 0.000 1.115 161 I CA 1.941 63.297 61.300 0.094 0.000 1.392 161 I CB -1.134 36.905 38.000 0.065 0.000 1.065 161 I HN 0.981 nan 8.210 nan 0.000 0.418 162 E N 1.527 121.748 120.200 0.036 0.000 2.048 162 E HA -0.307 4.053 4.350 0.016 0.000 0.202 162 E C 2.185 178.768 176.600 -0.029 0.000 1.021 162 E CA 2.418 58.828 56.400 0.017 0.000 0.825 162 E CB -1.238 28.472 29.700 0.016 0.000 0.756 162 E HN 0.697 nan 8.360 nan 0.000 0.454 163 S N 0.348 116.003 115.700 -0.074 0.000 2.447 163 S HA 0.272 4.752 4.470 0.016 0.000 0.233 163 S C 2.430 176.708 174.600 -0.536 0.000 1.006 163 S CA 1.078 59.160 58.200 -0.197 0.000 0.957 163 S CB -0.045 63.082 63.200 -0.121 0.000 0.773 163 S HN 0.871 nan 8.310 nan 0.000 0.507 164 A N 2.261 124.796 122.820 -0.474 0.000 1.854 164 A HA -0.042 4.288 4.320 0.016 0.000 0.214 164 A C 2.176 179.639 177.584 -0.202 0.000 1.192 164 A CA 1.682 53.360 52.037 -0.597 0.000 0.611 164 A CB -0.958 18.068 19.000 0.044 0.000 0.832 164 A HN 0.423 nan 8.150 nan 0.000 0.442 165 K N -0.225 120.244 120.400 0.115 0.000 2.097 165 K HA -0.141 4.188 4.320 0.016 0.000 0.206 165 K C 2.527 179.160 176.600 0.055 0.000 1.049 165 K CA 2.175 58.595 56.287 0.221 0.000 0.933 165 K CB -1.020 31.614 32.500 0.223 0.000 0.717 165 K HN 0.712 nan 8.250 nan 0.000 0.442 166 K N 0.003 120.400 120.400 -0.004 0.000 2.032 166 K HA -0.090 4.239 4.320 0.016 0.000 0.209 166 K C 2.034 178.629 176.600 -0.009 0.000 1.048 166 K CA 1.916 58.199 56.287 -0.007 0.000 0.927 166 K CB -1.182 31.309 32.500 -0.016 0.000 0.712 166 K HN 0.520 nan 8.250 nan 0.000 0.441 167 F N 1.335 121.151 119.950 -0.222 0.000 2.026 167 F HA -0.165 4.371 4.527 0.014 0.000 0.296 167 F C 2.296 178.015 175.800 -0.136 0.000 1.133 167 F CA 1.989 59.872 58.000 -0.194 0.000 1.188 167 F CB -0.376 38.422 39.000 -0.337 0.000 0.968 167 F HN -0.037 nan 8.300 nan 0.000 0.476 168 V N 0.135 119.991 119.914 -0.097 0.000 2.453 168 V HA -0.301 3.828 4.120 0.016 0.000 0.252 168 V C 1.237 177.245 176.094 -0.144 0.000 1.068 168 V CA 2.194 64.361 62.300 -0.221 0.000 1.070 168 V CB -0.872 30.632 31.823 -0.532 0.000 0.664 168 V HN 0.358 nan 8.190 nan 0.000 0.461 169 E N -0.299 119.854 120.200 -0.079 0.000 2.336 169 E HA 0.151 4.510 4.350 0.016 0.000 0.214 169 E C -0.137 176.429 176.600 -0.056 0.000 1.144 169 E CA -0.134 56.248 56.400 -0.031 0.000 1.294 169 E CB 0.231 29.948 29.700 0.029 0.000 1.263 169 E HN 0.432 nan 8.360 nan 0.000 0.439 170 T N 2.061 116.544 114.554 -0.119 0.000 2.770 170 T HA 0.143 4.503 4.350 0.016 0.000 0.283 170 T C -1.397 173.251 174.700 -0.086 0.000 0.988 170 T CA -1.525 60.513 62.100 -0.103 0.000 0.957 170 T CB 1.644 70.424 68.868 -0.146 0.000 0.930 170 T HN 0.062 nan 8.240 nan 0.000 0.443 171 P HA -0.139 nan 4.420 nan 0.000 0.211 171 P C 1.734 179.023 177.300 -0.019 0.000 1.179 171 P CA 1.363 64.449 63.100 -0.024 0.000 0.910 171 P CB -0.285 31.408 31.700 -0.011 0.000 0.785 172 G N 0.628 109.422 108.800 -0.009 0.000 2.721 172 G HA2 -0.275 3.695 3.960 0.016 0.000 0.218 172 G HA3 -0.275 3.695 3.960 0.016 0.000 0.218 172 G C 0.601 175.512 174.900 0.018 0.000 1.265 172 G CA 1.030 46.135 45.100 0.008 0.000 0.796 172 G HN 0.368 nan 8.290 nan 0.000 0.620 173 Q N -0.098 119.723 119.800 0.036 0.000 2.394 173 Q HA -0.154 4.195 4.340 0.016 0.000 0.369 173 Q C 0.291 176.334 176.000 0.072 0.000 1.312 173 Q CA 1.581 57.436 55.803 0.087 0.000 1.155 173 Q CB -2.155 26.575 28.738 -0.015 0.000 1.311 173 Q HN 0.877 nan 8.270 nan 0.000 0.315 174 K N 1.242 121.699 120.400 0.094 0.000 2.345 174 K HA 0.423 4.752 4.320 0.016 0.000 0.255 174 K C -0.923 175.651 176.600 -0.044 0.000 0.934 174 K CA -0.844 55.439 56.287 -0.007 0.000 0.801 174 K CB 1.260 33.753 32.500 -0.012 0.000 1.137 174 K HN 0.298 nan 8.250 nan 0.000 0.424 175 Y N 4.741 124.782 120.300 -0.432 0.000 2.594 175 Y HA 0.169 4.728 4.550 0.016 0.000 0.344 175 Y C 0.605 176.266 175.900 -0.399 0.000 1.185 175 Y CA -0.731 56.934 58.100 -0.726 0.000 1.565 175 Y CB -0.818 37.014 38.460 -1.047 0.000 1.415 175 Y HN 0.819 nan 8.280 nan 0.000 0.488 176 K N 3.477 123.666 120.400 -0.352 0.000 5.095 176 K HA -0.229 4.101 4.320 0.016 0.000 0.311 176 K C 0.418 176.811 176.600 -0.345 0.000 0.785 176 K CA 1.000 57.100 56.287 -0.312 0.000 0.935 176 K CB -1.872 30.398 32.500 -0.383 0.000 1.912 176 K HN 0.951 nan 8.250 nan 0.000 0.396 177 E N -1.633 118.448 120.200 -0.198 0.000 4.113 177 E HA -0.221 4.138 4.350 0.016 0.000 0.149 177 E C 0.526 177.036 176.600 -0.150 0.000 0.938 177 E CA 1.509 57.813 56.400 -0.160 0.000 2.745 177 E CB -2.069 27.525 29.700 -0.177 0.000 1.513 177 E HN 0.960 nan 8.360 nan 0.000 0.633 178 T N 0.558 114.990 114.554 -0.203 0.000 2.732 178 T HA 0.536 4.895 4.350 0.016 0.000 0.287 178 T C -0.094 174.531 174.700 -0.126 0.000 0.993 178 T CA 0.397 62.406 62.100 -0.151 0.000 0.966 178 T CB 0.969 69.744 68.868 -0.155 0.000 1.047 178 T HN 0.556 nan 8.240 nan 0.000 0.527 179 D N -0.393 119.946 120.400 -0.103 0.000 2.481 179 D HA 0.589 5.238 4.640 0.016 0.000 0.244 179 D C -0.991 175.252 176.300 -0.095 0.000 1.057 179 D CA -0.451 53.501 54.000 -0.080 0.000 0.848 179 D CB 1.045 41.817 40.800 -0.048 0.000 1.388 179 D HN 0.266 nan 8.370 nan 0.000 0.475 180 L N 1.861 123.033 121.223 -0.085 0.000 2.322 180 L HA 0.558 4.907 4.340 0.016 0.000 0.269 180 L C -0.928 175.946 176.870 0.007 0.000 1.012 180 L CA -1.253 53.541 54.840 -0.077 0.000 0.815 180 L CB 1.382 43.363 42.059 -0.130 0.000 1.295 180 L HN 0.268 nan 8.230 nan 0.000 0.438 181 L N 3.077 124.332 121.223 0.054 0.000 2.280 181 L HA 0.547 4.897 4.340 0.016 0.000 0.287 181 L C -0.832 176.162 176.870 0.208 0.000 1.023 181 L CA 0.120 55.043 54.840 0.139 0.000 0.819 181 L CB 0.608 42.791 42.059 0.206 0.000 1.212 181 L HN 0.331 nan 8.230 nan 0.000 0.420 182 I N 6.996 127.676 120.570 0.183 0.000 2.420 182 I HA 0.401 4.581 4.170 0.016 0.000 0.282 182 I C -0.792 175.454 176.117 0.214 0.000 1.019 182 I CA -0.371 61.056 61.300 0.213 0.000 1.130 182 I CB 1.168 39.212 38.000 0.073 0.000 1.262 182 I HN 0.499 nan 8.210 nan 0.000 0.454 183 L N 4.676 126.102 121.223 0.338 0.000 2.309 183 L HA 0.573 4.923 4.340 0.016 0.000 0.261 183 L C -0.729 176.340 176.870 0.333 0.000 1.021 183 L CA -0.810 54.207 54.840 0.295 0.000 0.823 183 L CB 2.299 44.532 42.059 0.290 0.000 1.366 183 L HN 0.289 nan 8.230 nan 0.000 0.423 184 F N 0.837 120.964 119.950 0.294 0.000 2.443 184 F HA 0.118 4.654 4.527 0.015 0.000 0.353 184 F C 1.544 177.541 175.800 0.328 0.000 1.101 184 F CA 0.075 58.249 58.000 0.290 0.000 1.226 184 F CB 1.048 40.167 39.000 0.198 0.000 1.140 184 F HN 0.523 nan 8.300 nan 0.000 0.557 185 K N 1.534 122.270 120.400 0.561 0.000 2.189 185 K HA -0.302 4.028 4.320 0.016 0.000 0.207 185 K C 1.308 178.181 176.600 0.456 0.000 1.046 185 K CA 2.176 58.760 56.287 0.494 0.000 0.928 185 K CB -0.085 32.548 32.500 0.222 0.000 0.720 185 K HN 0.711 nan 8.250 nan 0.000 0.458 186 D N 0.498 121.101 120.400 0.339 0.000 2.078 186 D HA -0.152 4.498 4.640 0.016 0.000 0.193 186 D C 1.463 177.928 176.300 0.274 0.000 0.990 186 D CA 1.622 55.753 54.000 0.219 0.000 0.827 186 D CB -0.081 40.785 40.800 0.110 0.000 0.975 186 D HN 0.230 nan 8.370 nan 0.000 0.451 187 D N -0.620 119.947 120.400 0.278 0.000 2.104 187 D HA -0.214 4.435 4.640 0.016 0.000 0.194 187 D C 1.898 178.305 176.300 0.178 0.000 0.994 187 D CA 0.699 54.823 54.000 0.207 0.000 0.830 187 D CB -0.776 40.148 40.800 0.208 0.000 0.959 187 D HN 0.311 nan 8.370 nan 0.000 0.452 188 Y N 1.107 121.476 120.300 0.115 0.000 2.172 188 Y HA -0.280 4.276 4.550 0.010 0.000 0.280 188 Y C 0.759 176.588 175.900 -0.118 0.000 1.209 188 Y CA 1.089 59.124 58.100 -0.108 0.000 1.171 188 Y CB -0.706 37.669 38.460 -0.140 0.000 0.965 188 Y HN -0.155 nan 8.280 nan 0.000 0.520 189 F N 0.502 120.338 119.950 -0.189 0.000 2.669 189 F HA 0.417 4.954 4.527 0.016 0.000 0.353 189 F C 0.800 176.510 175.800 -0.150 0.000 1.192 189 F CA 0.169 58.032 58.000 -0.228 0.000 1.317 189 F CB -0.267 38.694 39.000 -0.065 0.000 1.652 189 F HN 0.166 nan 8.300 nan 0.000 0.608 190 A N 1.355 124.094 122.820 -0.134 0.000 2.705 190 A HA 0.354 4.683 4.320 0.016 0.000 0.294 190 A C 0.478 177.968 177.584 -0.158 0.000 1.039 190 A CA -0.382 51.609 52.037 -0.076 0.000 1.005 190 A CB 0.017 18.988 19.000 -0.049 0.000 1.192 190 A HN 0.391 nan 8.150 nan 0.000 0.513 191 K N 0.000 120.258 120.400 -0.236 0.000 2.780 191 K HA 0.000 4.329 4.320 0.016 0.000 0.191 191 K CA 0.000 56.118 56.287 -0.281 0.000 0.838 191 K CB 0.000 32.163 32.500 -0.562 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543