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 3cl4_1_A DATA FIRST_RESID 19 DATA SEQUENCE FDNPPTNVVS HLNGDWFLFG DSRSDcNHVV NTNPRNYSYM DLNPALcDSG DATA SEQUENCE KISSKAGNSI FRSFHFTDFY NYTGEGQQII FYEGVNFTPY HAFKcTTSGS DATA SEQUENCE NDIWMQNKGL FYTQVYKNMA VYRSLTFVNV PYVYNGSAQS TALcKSGSLV DATA SEQUENCE LNNPAYIARE ANFGDYYYKV EADFYLSGcD EYIVPLcIFN GKFLSNTKYY DATA SEQUENCE DDSQYYFNKD TGVIYGLNST ETITTGFDFN cHYLVLPSGN YLAISNELLL DATA SEQUENCE TVPTKAIcLN KRKDFTPVQV VDSRWNNARQ SDNMTAVAcQ PPYcYFRNST DATA SEQUENCE TNYVGVYDIN HGDAGFTSIL SGLLYDSPcF SQQGVFRYDN VSSVWPLYSY DATA SEQUENCE GRcPTAAD 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.746 175.800 -0.090 0.000 0.967 19 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 19 F CB 0.000 38.911 39.000 -0.149 0.000 1.145 20 D N 3.302 123.194 120.400 -0.847 0.000 2.863 20 D HA 0.339 4.973 4.640 -0.010 0.000 0.245 20 D C -1.659 174.136 176.300 -0.843 0.000 1.211 20 D CA -0.155 53.443 54.000 -0.670 0.000 0.888 20 D CB 1.453 42.069 40.800 -0.306 0.000 1.483 20 D HN 0.483 nan 8.370 nan 0.000 0.533 21 N N 3.858 122.215 118.700 -0.572 0.000 2.765 21 N HA 0.324 5.058 4.740 -0.010 0.000 0.277 21 N C -2.817 172.694 175.510 0.001 0.000 1.750 21 N CA -1.505 51.423 53.050 -0.203 0.000 0.827 21 N CB 1.226 39.668 38.487 -0.074 0.000 1.200 21 N HN 0.175 nan 8.380 nan 0.000 0.494 22 P HA 0.388 nan 4.420 nan 0.000 0.278 22 P C -2.900 174.115 177.300 -0.475 0.000 1.258 22 P CA -1.409 61.589 63.100 -0.169 0.000 0.811 22 P CB 0.374 31.964 31.700 -0.184 0.000 1.063 23 P HA 0.078 nan 4.420 nan 0.000 0.271 23 P C -0.177 176.789 177.300 -0.557 0.000 1.226 23 P CA 0.379 62.824 63.100 -1.092 0.000 0.765 23 P CB -0.021 31.178 31.700 -0.835 0.000 0.835 24 T N -0.466 113.787 114.554 -0.502 0.000 2.859 24 T HA 0.276 4.620 4.350 -0.010 0.000 0.281 24 T C 0.366 174.899 174.700 -0.278 0.000 1.005 24 T CA -0.866 61.042 62.100 -0.319 0.000 1.025 24 T CB 0.538 69.248 68.868 -0.263 0.000 0.977 24 T HN 0.116 nan 8.240 nan 0.000 0.458 25 N N 2.313 120.879 118.700 -0.225 0.000 3.050 25 N HA 0.282 5.016 4.740 -0.010 0.000 0.289 25 N C -0.375 175.011 175.510 -0.207 0.000 1.209 25 N CA -0.413 52.513 53.050 -0.208 0.000 1.154 25 N CB -0.895 37.474 38.487 -0.197 0.000 1.444 25 N HN 0.737 nan 8.380 nan 0.000 0.529 26 V N -0.873 118.919 119.914 -0.204 0.000 3.078 26 V HA 0.690 4.805 4.120 -0.010 0.000 0.311 26 V C -0.003 175.984 176.094 -0.177 0.000 1.138 26 V CA -1.195 60.984 62.300 -0.202 0.000 1.007 26 V CB 1.409 33.112 31.823 -0.199 0.000 1.045 26 V HN 0.021 nan 8.190 nan 0.000 0.432 27 V N 0.257 120.058 119.914 -0.188 0.000 2.509 27 V HA 0.931 5.045 4.120 -0.010 0.000 0.284 27 V C 0.077 176.029 176.094 -0.237 0.000 1.047 27 V CA 0.618 62.832 62.300 -0.142 0.000 0.952 27 V CB 0.625 32.368 31.823 -0.133 0.000 0.988 27 V HN 1.466 nan 8.190 nan 0.000 0.469 28 S N 2.240 117.876 115.700 -0.106 0.000 2.973 28 S HA 0.800 5.264 4.470 -0.010 0.000 0.317 28 S C -1.338 173.204 174.600 -0.098 0.000 1.196 28 S CA -0.188 57.832 58.200 -0.301 0.000 0.894 28 S CB 1.620 64.629 63.200 -0.318 0.000 1.292 28 S HN 1.421 nan 8.310 nan 0.000 0.614 29 H N -0.336 118.783 119.070 0.082 0.000 3.038 29 H HA 0.570 5.120 4.556 -0.010 0.000 0.362 29 H C 0.082 175.600 175.328 0.316 0.000 1.167 29 H CA -0.779 55.309 56.048 0.066 0.000 1.197 29 H CB 0.489 30.093 29.762 -0.264 0.000 1.840 29 H HN 0.413 nan 8.280 nan 0.000 0.540 30 L N 1.072 122.573 121.223 0.463 0.000 2.046 30 L HA 0.029 4.363 4.340 -0.010 0.000 0.208 30 L C -0.009 177.061 176.870 0.334 0.000 1.077 30 L CA 2.065 57.168 54.840 0.438 0.000 0.747 30 L CB -0.530 41.761 42.059 0.385 0.000 0.896 30 L HN 0.975 nan 8.230 nan 0.000 0.432 31 N N -3.462 115.453 118.700 0.358 0.000 3.574 31 N HA 0.299 5.034 4.740 -0.010 0.000 0.340 31 N C 0.642 176.355 175.510 0.337 0.000 1.650 31 N CA -0.114 53.121 53.050 0.308 0.000 0.762 31 N CB -0.201 38.408 38.487 0.203 0.000 2.206 31 N HN -0.223 nan 8.380 nan 0.000 0.621 32 G N -1.798 107.129 108.800 0.212 0.000 2.744 32 G HA2 -0.044 3.910 3.960 -0.010 0.000 0.211 32 G HA3 -0.044 3.910 3.960 -0.010 0.000 0.211 32 G C -0.268 174.664 174.900 0.053 0.000 1.143 32 G CA 0.353 45.532 45.100 0.131 0.000 0.788 32 G HN 0.603 nan 8.290 nan 0.000 0.534 33 D N 1.406 121.884 120.400 0.131 0.000 2.558 33 D HA 0.189 4.823 4.640 -0.010 0.000 0.221 33 D C -0.012 176.373 176.300 0.143 0.000 1.143 33 D CA -0.760 53.278 54.000 0.063 0.000 1.010 33 D CB -0.296 40.554 40.800 0.082 0.000 1.068 33 D HN 0.436 nan 8.370 nan 0.000 0.511 34 W N 1.847 123.109 121.300 -0.064 0.000 3.075 34 W HA 0.630 5.284 4.660 -0.010 0.000 0.334 34 W C -2.082 174.423 176.519 -0.023 0.000 1.243 34 W CA -1.400 55.911 57.345 -0.055 0.000 1.170 34 W CB 0.530 29.933 29.460 -0.094 0.000 1.452 34 W HN -0.029 nan 8.180 nan 0.000 0.572 35 F N 2.334 122.312 119.950 0.046 0.000 2.615 35 F HA 0.573 5.094 4.527 -0.010 0.000 0.312 35 F C -1.755 173.973 175.800 -0.119 0.000 1.119 35 F CA -0.939 56.916 58.000 -0.243 0.000 0.979 35 F CB 1.986 40.756 39.000 -0.383 0.000 1.266 35 F HN 0.307 nan 8.300 nan 0.000 0.444 36 L N 5.484 126.428 121.223 -0.464 0.000 2.341 36 L HA 0.691 5.025 4.340 -0.010 0.000 0.278 36 L C -1.932 174.754 176.870 -0.307 0.000 1.005 36 L CA -0.289 54.436 54.840 -0.192 0.000 0.818 36 L CB 1.091 43.195 42.059 0.074 0.000 1.259 36 L HN 0.431 nan 8.230 nan 0.000 0.418 37 F N 3.787 123.822 119.950 0.141 0.000 2.458 37 F HA 0.853 5.374 4.527 -0.010 0.000 0.336 37 F C 0.827 176.796 175.800 0.282 0.000 1.114 37 F CA 0.009 58.171 58.000 0.270 0.000 0.987 37 F CB 1.870 40.966 39.000 0.160 0.000 1.130 37 F HN 0.658 nan 8.300 nan 0.000 0.458 38 G N 1.592 110.710 108.800 0.530 0.000 2.782 38 G HA2 0.581 4.536 3.960 -0.010 0.000 0.304 38 G HA3 0.581 4.536 3.960 -0.010 0.000 0.304 38 G C -1.790 173.289 174.900 0.299 0.000 1.315 38 G CA -0.656 44.638 45.100 0.324 0.000 0.791 38 G HN 0.498 nan 8.290 nan 0.000 0.519 39 D N -2.468 117.978 120.400 0.078 0.000 2.961 39 D HA 0.414 5.049 4.640 -0.010 0.000 0.257 39 D C 1.752 178.047 176.300 -0.009 0.000 1.211 39 D CA 0.706 54.717 54.000 0.019 0.000 1.066 39 D CB 0.213 40.971 40.800 -0.070 0.000 1.291 39 D HN 0.622 nan 8.370 nan 0.000 0.629 40 S N -0.858 114.827 115.700 -0.025 0.000 2.419 40 S HA -0.177 4.288 4.470 -0.010 0.000 0.233 40 S C 1.578 176.314 174.600 0.227 0.000 1.016 40 S CA 0.787 59.000 58.200 0.022 0.000 0.974 40 S CB -0.529 62.604 63.200 -0.112 0.000 0.786 40 S HN 0.419 nan 8.310 nan 0.000 0.492 41 R N 1.288 121.866 120.500 0.130 0.000 2.328 41 R HA 0.089 4.423 4.340 -0.010 0.000 0.207 41 R C 1.318 177.721 176.300 0.171 0.000 1.056 41 R CA 1.063 57.266 56.100 0.171 0.000 1.016 41 R CB -0.152 30.178 30.300 0.051 0.000 0.872 41 R HN 0.700 nan 8.270 nan 0.000 0.471 42 S N -1.537 114.251 115.700 0.147 0.000 3.009 42 S HA 0.059 4.523 4.470 -0.010 0.000 0.254 42 S C -0.479 174.208 174.600 0.145 0.000 1.004 42 S CA -0.746 57.546 58.200 0.153 0.000 1.119 42 S CB 0.502 63.814 63.200 0.187 0.000 1.075 42 S HN -0.009 nan 8.310 nan 0.000 0.618 43 D N 1.430 121.945 120.400 0.192 0.000 2.441 43 D HA 0.357 4.992 4.640 -0.010 0.000 0.221 43 D C 0.893 177.368 176.300 0.291 0.000 1.156 43 D CA -0.581 53.525 54.000 0.177 0.000 0.896 43 D CB 0.302 41.160 40.800 0.096 0.000 1.028 43 D HN 0.202 nan 8.370 nan 0.000 0.509 44 c N 2.884 121.614 118.600 0.217 0.000 2.419 44 c HA -0.081 4.483 4.570 -0.010 0.000 0.283 44 c C 1.984 176.223 174.090 0.249 0.000 1.373 44 c CA 0.422 56.910 56.329 0.265 0.000 1.781 44 c CB -1.288 41.332 42.510 0.183 0.000 1.886 44 c HN 0.688 nan 8.230 nan 0.000 0.520 45 N N -0.372 118.429 118.700 0.167 0.000 2.457 45 N HA -0.109 4.625 4.740 -0.010 0.000 0.180 45 N C 1.509 177.058 175.510 0.065 0.000 1.050 45 N CA 0.316 53.427 53.050 0.102 0.000 0.906 45 N CB -0.240 38.290 38.487 0.071 0.000 0.968 45 N HN 0.613 nan 8.380 nan 0.000 0.445 46 H N 0.623 119.676 119.070 -0.028 0.000 2.491 46 H HA 0.078 4.627 4.556 -0.011 0.000 0.290 46 H C 1.895 177.032 175.328 -0.318 0.000 1.050 46 H CA 0.535 56.446 56.048 -0.227 0.000 1.309 46 H CB -0.206 29.295 29.762 -0.436 0.000 1.392 46 H HN -0.008 nan 8.280 nan 0.000 0.554 47 V N 0.685 120.467 119.914 -0.220 0.000 2.568 47 V HA -0.188 3.926 4.120 -0.010 0.000 0.253 47 V C 2.292 178.178 176.094 -0.347 0.000 1.072 47 V CA 1.684 63.786 62.300 -0.330 0.000 1.084 47 V CB -0.632 30.920 31.823 -0.453 0.000 0.676 47 V HN 0.575 nan 8.190 nan 0.000 0.469 48 V N -1.491 118.271 119.914 -0.253 0.000 3.217 48 V HA 0.072 4.186 4.120 -0.010 0.000 0.264 48 V C 1.443 177.406 176.094 -0.220 0.000 1.135 48 V CA 1.767 63.959 62.300 -0.180 0.000 1.142 48 V CB -0.874 30.892 31.823 -0.095 0.000 0.754 48 V HN 0.634 nan 8.190 nan 0.000 0.484 49 N N 1.590 120.068 118.700 -0.371 0.000 2.238 49 N HA 0.138 4.872 4.740 -0.010 0.000 0.222 49 N C 0.477 175.739 175.510 -0.413 0.000 1.133 49 N CA 0.787 53.620 53.050 -0.362 0.000 0.854 49 N CB 0.796 39.068 38.487 -0.358 0.000 1.041 49 N HN 0.824 nan 8.380 nan 0.000 0.510 50 T N -1.471 112.852 114.554 -0.384 0.000 2.823 50 T HA 0.486 4.830 4.350 -0.010 0.000 0.279 50 T C -0.517 174.117 174.700 -0.109 0.000 0.998 50 T CA -0.850 61.116 62.100 -0.223 0.000 0.994 50 T CB 2.118 70.840 68.868 -0.244 0.000 0.960 50 T HN -0.101 nan 8.240 nan 0.000 0.448 51 N N 3.505 122.184 118.700 -0.035 0.000 2.519 51 N HA 0.497 5.231 4.740 -0.010 0.000 0.286 51 N C -2.410 173.108 175.510 0.013 0.000 1.079 51 N CA -1.321 51.718 53.050 -0.019 0.000 0.878 51 N CB 1.181 39.650 38.487 -0.030 0.000 1.375 51 N HN 0.664 nan 8.380 nan 0.000 0.514 52 P HA 0.283 nan 4.420 nan 0.000 0.274 52 P C -0.524 176.779 177.300 0.006 0.000 1.260 52 P CA -0.337 62.770 63.100 0.012 0.000 0.793 52 P CB 0.780 32.495 31.700 0.024 0.000 1.048 53 R N 1.657 122.139 120.500 -0.029 0.000 2.458 53 R HA 0.169 4.503 4.340 -0.010 0.000 0.303 53 R C 0.221 176.483 176.300 -0.063 0.000 1.013 53 R CA 0.211 56.255 56.100 -0.093 0.000 1.026 53 R CB -0.185 30.047 30.300 -0.114 0.000 0.948 53 R HN 0.436 nan 8.270 nan 0.000 0.417 54 N N 2.722 121.362 118.700 -0.100 0.000 2.478 54 N HA 0.073 4.807 4.740 -0.010 0.000 0.291 54 N C -0.730 174.748 175.510 -0.052 0.000 1.090 54 N CA -0.386 52.666 53.050 0.004 0.000 0.911 54 N CB 0.954 39.561 38.487 0.200 0.000 1.546 54 N HN 0.387 nan 8.380 nan 0.000 0.500 55 Y N 0.743 121.063 120.300 0.033 0.000 2.529 55 Y HA -0.006 4.539 4.550 -0.008 0.000 0.290 55 Y C 2.211 177.899 175.900 -0.353 0.000 1.177 55 Y CA 0.445 58.456 58.100 -0.147 0.000 1.305 55 Y CB 0.232 38.623 38.460 -0.114 0.000 1.047 55 Y HN 0.602 nan 8.280 nan 0.000 0.522 56 S N -0.786 114.900 115.700 -0.024 0.000 2.555 56 S HA -0.197 4.267 4.470 -0.010 0.000 0.230 56 S C 1.588 176.173 174.600 -0.024 0.000 0.978 56 S CA 0.545 58.761 58.200 0.027 0.000 0.934 56 S CB -1.140 62.177 63.200 0.196 0.000 0.766 56 S HN 0.660 nan 8.310 nan 0.000 0.533 57 Y N 0.508 120.708 120.300 -0.165 0.000 2.571 57 Y HA 0.446 4.991 4.550 -0.008 0.000 0.294 57 Y C 0.814 176.798 175.900 0.140 0.000 1.141 57 Y CA -0.665 57.370 58.100 -0.108 0.000 1.308 57 Y CB -0.579 37.618 38.460 -0.438 0.000 1.002 57 Y HN 0.186 nan 8.280 nan 0.000 0.551 58 M N 1.468 120.784 119.600 -0.473 0.000 2.318 58 M HA 0.139 4.613 4.480 -0.010 0.000 0.347 58 M C 0.005 176.314 176.300 0.015 0.000 1.175 58 M CA -0.265 54.900 55.300 -0.225 0.000 1.075 58 M CB 1.338 33.707 32.600 -0.385 0.000 1.614 58 M HN 0.126 nan 8.290 nan 0.000 0.456 59 D N 1.334 121.826 120.400 0.152 0.000 2.301 59 D HA 0.093 4.728 4.640 -0.010 0.000 0.206 59 D C 0.289 176.649 176.300 0.099 0.000 0.979 59 D CA 0.459 54.568 54.000 0.181 0.000 0.874 59 D CB 0.287 41.303 40.800 0.360 0.000 0.968 59 D HN 0.310 nan 8.370 nan 0.000 0.510 60 L N 1.753 123.036 121.223 0.099 0.000 2.456 60 L HA 0.081 4.415 4.340 -0.010 0.000 0.272 60 L C 0.301 177.167 176.870 -0.007 0.000 1.189 60 L CA -0.097 54.772 54.840 0.048 0.000 0.846 60 L CB 0.479 42.582 42.059 0.072 0.000 1.111 60 L HN -0.183 nan 8.230 nan 0.000 0.475 61 N N 5.309 123.996 118.700 -0.023 0.000 2.442 61 N HA 0.123 4.857 4.740 -0.010 0.000 0.265 61 N C -1.964 173.505 175.510 -0.068 0.000 1.138 61 N CA -1.233 51.788 53.050 -0.047 0.000 0.956 61 N CB 1.513 39.974 38.487 -0.043 0.000 1.067 61 N HN 0.432 nan 8.380 nan 0.000 0.474 62 P HA -0.031 nan 4.420 nan 0.000 0.228 62 P C 0.676 177.870 177.300 -0.177 0.000 1.151 62 P CA 0.601 63.569 63.100 -0.219 0.000 0.770 62 P CB 0.157 31.538 31.700 -0.532 0.000 0.786 63 A N -0.633 122.117 122.820 -0.117 0.000 2.125 63 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 63 A C 1.848 179.412 177.584 -0.032 0.000 1.156 63 A CA 1.135 53.128 52.037 -0.072 0.000 0.671 63 A CB -1.389 17.588 19.000 -0.040 0.000 0.794 63 A HN 0.208 nan 8.150 nan 0.000 0.459 64 L N -1.207 120.006 121.223 -0.016 0.000 2.592 64 L HA -0.009 4.325 4.340 -0.010 0.000 0.227 64 L C 1.660 178.529 176.870 -0.001 0.000 1.127 64 L CA -0.237 54.619 54.840 0.027 0.000 0.884 64 L CB -0.139 41.972 42.059 0.086 0.000 1.065 64 L HN 0.405 nan 8.230 nan 0.000 0.457 65 c N -0.282 118.306 118.600 -0.021 0.000 2.437 65 c HA -0.120 4.444 4.570 -0.010 0.000 0.283 65 c C 1.874 175.961 174.090 -0.005 0.000 1.424 65 c CA 0.774 57.101 56.329 -0.004 0.000 1.782 65 c CB -0.702 41.812 42.510 0.006 0.000 1.833 65 c HN 0.509 nan 8.230 nan 0.000 0.532 66 D N -0.023 120.366 120.400 -0.018 0.000 2.388 66 D HA 0.037 4.672 4.640 -0.010 0.000 0.221 66 D C 1.823 178.098 176.300 -0.042 0.000 1.133 66 D CA 0.399 54.388 54.000 -0.018 0.000 0.831 66 D CB 0.236 41.029 40.800 -0.012 0.000 0.962 66 D HN 0.515 nan 8.370 nan 0.000 0.502 67 S N -1.293 114.364 115.700 -0.072 0.000 2.446 67 S HA 0.141 4.606 4.470 -0.010 0.000 0.225 67 S C 2.000 176.495 174.600 -0.176 0.000 1.016 67 S CA 0.513 58.637 58.200 -0.128 0.000 0.943 67 S CB -0.154 62.943 63.200 -0.172 0.000 0.786 67 S HN 0.295 nan 8.310 nan 0.000 0.508 68 G N 1.523 110.232 108.800 -0.151 0.000 2.153 68 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.252 68 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.252 68 G C 0.425 175.192 174.900 -0.223 0.000 0.994 68 G CA 0.585 45.613 45.100 -0.119 0.000 0.698 68 G HN 0.582 nan 8.290 nan 0.000 0.521 69 K N -0.406 119.677 120.400 -0.528 0.000 2.438 69 K HA 0.381 4.696 4.320 -0.010 0.000 0.205 69 K C 0.268 175.818 176.600 -1.749 0.000 1.033 69 K CA -0.136 55.460 56.287 -1.152 0.000 1.089 69 K CB 0.797 32.384 32.500 -1.522 0.000 0.857 69 K HN 0.367 nan 8.250 nan 0.000 0.522 70 I N 0.079 120.014 120.570 -1.058 0.000 2.582 70 I HA 0.215 4.379 4.170 -0.010 0.000 0.292 70 I C -0.584 175.426 176.117 -0.178 0.000 1.066 70 I CA -0.682 60.204 61.300 -0.690 0.000 1.053 70 I CB 1.811 39.677 38.000 -0.222 0.000 1.241 70 I HN -0.224 nan 8.210 nan 0.000 0.421 71 S N 3.826 119.595 115.700 0.115 0.000 2.745 71 S HA 0.704 5.168 4.470 -0.010 0.000 0.283 71 S C -0.853 174.045 174.600 0.497 0.000 1.170 71 S CA -0.117 58.355 58.200 0.453 0.000 1.119 71 S CB 0.507 64.149 63.200 0.738 0.000 1.035 71 S HN 0.635 nan 8.310 nan 0.000 0.483 72 S N 3.044 118.888 115.700 0.240 0.000 2.546 72 S HA 0.722 5.186 4.470 -0.010 0.000 0.274 72 S C -1.361 173.042 174.600 -0.328 0.000 1.121 72 S CA -0.850 57.418 58.200 0.114 0.000 0.887 72 S CB 1.911 65.189 63.200 0.131 0.000 1.094 72 S HN 0.629 nan 8.310 nan 0.000 0.474 73 K N 1.518 121.666 120.400 -0.421 0.000 2.581 73 K HA 0.696 5.011 4.320 -0.010 0.000 0.249 73 K C -0.669 175.768 176.600 -0.272 0.000 0.966 73 K CA -0.408 55.503 56.287 -0.625 0.000 0.811 73 K CB 1.412 33.096 32.500 -1.360 0.000 1.223 73 K HN 0.753 nan 8.250 nan 0.000 0.438 74 A N 2.444 125.121 122.820 -0.239 0.000 2.567 74 A HA 0.435 4.749 4.320 -0.010 0.000 0.240 74 A C 1.298 178.799 177.584 -0.137 0.000 1.053 74 A CA 1.274 53.167 52.037 -0.239 0.000 0.755 74 A CB -0.852 17.816 19.000 -0.554 0.000 0.978 74 A HN 1.586 nan 8.150 nan 0.000 0.507 75 G N 1.836 110.612 108.800 -0.040 0.000 2.199 75 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.254 75 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.254 75 G C 0.166 175.118 174.900 0.085 0.000 0.982 75 G CA 0.678 45.811 45.100 0.054 0.000 0.632 75 G HN 1.034 nan 8.290 nan 0.000 0.529 76 N N -0.626 118.116 118.700 0.069 0.000 2.531 76 N HA 0.767 5.501 4.740 -0.010 0.000 0.290 76 N C -0.248 175.423 175.510 0.269 0.000 1.257 76 N CA 0.212 53.359 53.050 0.163 0.000 0.863 76 N CB 1.790 40.361 38.487 0.141 0.000 1.320 76 N HN 0.653 nan 8.380 nan 0.000 0.538 77 S N -0.580 115.337 115.700 0.361 0.000 2.570 77 S HA 0.376 4.840 4.470 -0.010 0.000 0.270 77 S C 0.647 175.424 174.600 0.296 0.000 1.149 77 S CA -0.761 57.636 58.200 0.328 0.000 0.837 77 S CB 0.515 63.906 63.200 0.320 0.000 1.124 77 S HN 0.503 nan 8.310 nan 0.000 0.465 78 I N 0.587 121.209 120.570 0.086 0.000 2.208 78 I HA -0.119 4.045 4.170 -0.010 0.000 0.245 78 I C 2.128 178.383 176.117 0.231 0.000 1.097 78 I CA 1.840 63.204 61.300 0.106 0.000 1.363 78 I CB -0.379 37.655 38.000 0.056 0.000 1.051 78 I HN 0.727 nan 8.210 nan 0.000 0.413 79 F N 1.677 121.589 119.950 -0.063 0.000 2.163 79 F HA -0.158 4.363 4.527 -0.011 0.000 0.297 79 F C 2.731 178.465 175.800 -0.111 0.000 1.094 79 F CA 1.456 59.160 58.000 -0.493 0.000 1.290 79 F CB -0.277 38.498 39.000 -0.374 0.000 1.017 79 F HN -0.187 nan 8.300 nan 0.000 0.483 80 R N -0.086 120.535 120.500 0.202 0.000 2.083 80 R HA -0.159 4.176 4.340 -0.010 0.000 0.237 80 R C 2.297 178.739 176.300 0.237 0.000 1.137 80 R CA 2.029 58.274 56.100 0.241 0.000 0.951 80 R CB -0.653 29.784 30.300 0.228 0.000 0.851 80 R HN 0.245 nan 8.270 nan 0.000 0.434 81 S N -0.007 115.823 115.700 0.216 0.000 2.399 81 S HA -0.128 4.337 4.470 -0.010 0.000 0.231 81 S C 1.358 176.006 174.600 0.081 0.000 1.022 81 S CA 1.107 59.393 58.200 0.144 0.000 0.983 81 S CB -0.323 62.879 63.200 0.003 0.000 0.803 81 S HN 0.391 nan 8.310 nan 0.000 0.480 82 F N 1.454 121.354 119.950 -0.083 0.000 2.186 82 F HA -0.087 4.434 4.527 -0.010 0.000 0.299 82 F C 2.300 177.830 175.800 -0.449 0.000 1.090 82 F CA 1.527 59.444 58.000 -0.140 0.000 1.307 82 F CB -0.028 38.634 39.000 -0.564 0.000 1.019 82 F HN 0.272 nan 8.300 nan 0.000 0.489 83 H N -1.973 116.812 119.070 -0.475 0.000 2.604 83 H HA 0.215 4.765 4.556 -0.009 0.000 0.273 83 H C -0.292 174.470 175.328 -0.943 0.000 0.971 83 H CA 0.395 55.923 56.048 -0.865 0.000 1.249 83 H CB 0.157 29.087 29.762 -1.387 0.000 1.449 83 H HN 0.095 nan 8.280 nan 0.000 0.512 84 F N -0.152 119.713 119.950 -0.142 0.000 2.575 84 F HA 0.160 4.682 4.527 -0.007 0.000 0.330 84 F C 1.858 177.624 175.800 -0.056 0.000 1.056 84 F CA -0.592 57.339 58.000 -0.115 0.000 0.964 84 F CB 1.059 39.969 39.000 -0.150 0.000 1.258 84 F HN -0.191 nan 8.300 nan 0.000 0.484 85 T N -3.664 110.996 114.554 0.177 0.000 2.962 85 T HA -0.137 4.207 4.350 -0.010 0.000 0.270 85 T C 0.568 175.355 174.700 0.145 0.000 1.088 85 T CA 0.890 63.052 62.100 0.103 0.000 1.127 85 T CB -0.416 68.502 68.868 0.084 0.000 0.883 85 T HN 0.418 nan 8.240 nan 0.000 0.493 86 D N 1.170 121.671 120.400 0.168 0.000 2.498 86 D HA 0.209 4.843 4.640 -0.010 0.000 0.229 86 D C -1.143 175.268 176.300 0.184 0.000 1.188 86 D CA -0.817 53.269 54.000 0.143 0.000 1.028 86 D CB -0.915 39.937 40.800 0.087 0.000 1.087 86 D HN 0.346 nan 8.370 nan 0.000 0.510 87 F N 3.825 123.781 119.950 0.010 0.000 2.443 87 F HA 0.460 4.981 4.527 -0.011 0.000 0.335 87 F C -1.694 174.108 175.800 0.004 0.000 1.104 87 F CA -1.082 56.889 58.000 -0.047 0.000 1.013 87 F CB 1.034 39.954 39.000 -0.134 0.000 1.136 87 F HN 0.112 nan 8.300 nan 0.000 0.470 88 Y N 5.755 125.413 120.300 -1.070 0.000 2.361 88 Y HA 0.331 4.875 4.550 -0.009 0.000 0.337 88 Y C -0.553 174.510 175.900 -1.395 0.000 0.965 88 Y CA -1.162 56.316 58.100 -1.037 0.000 1.091 88 Y CB 1.012 39.072 38.460 -0.666 0.000 1.182 88 Y HN 0.633 nan 8.280 nan 0.000 0.450 89 N N 5.424 123.177 118.700 -1.579 0.000 3.178 89 N HA 0.030 4.765 4.740 -0.010 0.000 0.300 89 N C -1.338 173.935 175.510 -0.394 0.000 1.242 89 N CA 0.107 52.690 53.050 -0.778 0.000 1.192 89 N CB -0.826 37.493 38.487 -0.280 0.000 1.463 89 N HN 0.523 nan 8.380 nan 0.000 0.539 90 Y N 0.610 120.905 120.300 -0.008 0.000 2.881 90 Y HA -0.065 4.479 4.550 -0.010 0.000 0.335 90 Y C 0.837 176.918 175.900 0.300 0.000 1.263 90 Y CA 0.736 59.046 58.100 0.350 0.000 1.572 90 Y CB 0.340 39.110 38.460 0.516 0.000 1.237 90 Y HN 0.143 nan 8.280 nan 0.000 0.568 91 T N 2.472 117.309 114.554 0.472 0.000 3.109 91 T HA 0.670 5.014 4.350 -0.010 0.000 0.311 91 T C -0.216 174.521 174.700 0.061 0.000 1.011 91 T CA -0.652 61.592 62.100 0.241 0.000 1.026 91 T CB 1.409 70.328 68.868 0.085 0.000 1.047 91 T HN 0.935 nan 8.240 nan 0.000 0.448 92 G N 1.489 110.189 108.800 -0.166 0.000 2.547 92 G HA2 0.638 4.592 3.960 -0.010 0.000 0.291 92 G HA3 0.638 4.592 3.960 -0.010 0.000 0.291 92 G C -2.206 172.269 174.900 -0.709 0.000 1.471 92 G CA -0.636 43.761 45.100 -1.172 0.000 0.798 92 G HN 0.664 nan 8.290 nan 0.000 0.504 93 E N -0.584 119.115 120.200 -0.835 0.000 2.290 93 E HA 0.656 5.000 4.350 -0.010 0.000 0.274 93 E C -0.487 176.026 176.600 -0.145 0.000 0.889 93 E CA -0.787 55.432 56.400 -0.302 0.000 0.760 93 E CB 2.143 31.736 29.700 -0.177 0.000 1.206 93 E HN 1.279 nan 8.360 nan 0.000 0.419 94 G N 2.408 111.189 108.800 -0.032 0.000 2.616 94 G HA2 0.060 4.014 3.960 -0.010 0.000 0.294 94 G HA3 0.060 4.014 3.960 -0.010 0.000 0.294 94 G C -0.233 174.693 174.900 0.043 0.000 1.489 94 G CA -0.439 44.682 45.100 0.035 0.000 0.836 94 G HN 0.498 nan 8.290 nan 0.000 0.527 95 Q N -0.036 119.794 119.800 0.051 0.000 1.990 95 Q HA 0.022 4.356 4.340 -0.010 0.000 0.200 95 Q C 1.178 177.177 176.000 -0.001 0.000 0.980 95 Q CA 1.665 57.490 55.803 0.037 0.000 0.832 95 Q CB -0.075 28.707 28.738 0.073 0.000 0.897 95 Q HN 0.616 nan 8.270 nan 0.000 0.427 96 Q N 0.466 120.286 119.800 0.034 0.000 2.296 96 Q HA 0.305 4.640 4.340 -0.010 0.000 0.257 96 Q C -0.948 175.097 176.000 0.075 0.000 0.942 96 Q CA -0.452 55.337 55.803 -0.023 0.000 0.939 96 Q CB 1.295 29.991 28.738 -0.070 0.000 1.198 96 Q HN 0.289 nan 8.270 nan 0.000 0.429 97 I N 4.122 124.712 120.570 0.034 0.000 2.359 97 I HA 0.415 4.579 4.170 -0.010 0.000 0.294 97 I C -0.156 175.968 176.117 0.012 0.000 0.987 97 I CA -0.666 60.664 61.300 0.050 0.000 1.225 97 I CB 1.115 39.160 38.000 0.074 0.000 1.366 97 I HN 0.524 nan 8.210 nan 0.000 0.466 98 I N 6.034 126.581 120.570 -0.038 0.000 2.569 98 I HA 0.455 4.619 4.170 -0.010 0.000 0.296 98 I C -0.791 175.274 176.117 -0.087 0.000 1.028 98 I CA -0.293 61.012 61.300 0.008 0.000 1.082 98 I CB 1.787 39.815 38.000 0.047 0.000 1.264 98 I HN 0.202 nan 8.210 nan 0.000 0.429 99 F N 5.040 125.114 119.950 0.206 0.000 2.507 99 F HA 0.459 4.980 4.527 -0.010 0.000 0.325 99 F C -0.678 175.276 175.800 0.256 0.000 1.116 99 F CA -0.646 57.520 58.000 0.276 0.000 0.930 99 F CB 1.737 40.884 39.000 0.245 0.000 1.146 99 F HN 0.328 nan 8.300 nan 0.000 0.447 100 Y N 3.540 124.006 120.300 0.278 0.000 2.497 100 Y HA 0.447 4.992 4.550 -0.009 0.000 0.333 100 Y C -1.286 174.687 175.900 0.122 0.000 1.046 100 Y CA -1.283 56.899 58.100 0.137 0.000 1.160 100 Y CB 0.061 38.573 38.460 0.086 0.000 1.123 100 Y HN 0.722 nan 8.280 nan 0.000 0.638 101 E N -0.363 119.907 120.200 0.117 0.000 2.437 101 E HA 0.825 5.169 4.350 -0.010 0.000 0.280 101 E C 0.191 176.781 176.600 -0.018 0.000 1.044 101 E CA -0.632 55.765 56.400 -0.005 0.000 0.826 101 E CB 1.306 31.093 29.700 0.145 0.000 1.358 101 E HN 0.367 nan 8.360 nan 0.000 0.459 102 G N -0.461 108.324 108.800 -0.024 0.000 3.110 102 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.205 102 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.205 102 G C 0.863 175.738 174.900 -0.042 0.000 1.019 102 G CA 0.011 45.104 45.100 -0.011 0.000 0.826 102 G HN 0.826 nan 8.290 nan 0.000 0.481 103 V N 1.949 121.713 119.914 -0.249 0.000 2.568 103 V HA -0.058 4.057 4.120 -0.010 0.000 0.253 103 V C 1.842 177.777 176.094 -0.266 0.000 1.072 103 V CA 2.453 64.444 62.300 -0.515 0.000 1.084 103 V CB -0.367 30.822 31.823 -1.056 0.000 0.676 103 V HN 0.469 nan 8.190 nan 0.000 0.469 104 N N -0.443 118.229 118.700 -0.047 0.000 2.485 104 N HA 0.043 4.777 4.740 -0.010 0.000 0.199 104 N C -0.491 175.051 175.510 0.054 0.000 1.236 104 N CA 0.362 53.526 53.050 0.190 0.000 0.852 104 N CB 0.195 38.775 38.487 0.156 0.000 1.018 104 N HN 0.569 nan 8.380 nan 0.000 0.457 105 F N 0.851 120.800 119.950 -0.003 0.000 3.034 105 F HA 0.202 4.723 4.527 -0.009 0.000 0.371 105 F C -0.489 175.430 175.800 0.199 0.000 1.233 105 F CA -0.570 57.395 58.000 -0.058 0.000 1.134 105 F CB 0.661 39.734 39.000 0.122 0.000 1.495 105 F HN -0.199 nan 8.300 nan 0.000 0.563 106 T N 2.011 116.722 114.554 0.261 0.000 2.838 106 T HA 0.472 4.816 4.350 -0.010 0.000 0.292 106 T C -2.566 172.255 174.700 0.201 0.000 1.113 106 T CA -2.046 60.216 62.100 0.270 0.000 1.008 106 T CB 1.971 71.046 68.868 0.345 0.000 1.259 106 T HN 0.028 nan 8.240 nan 0.000 0.520 107 P HA -0.078 nan 4.420 nan 0.000 0.218 107 P C 1.194 178.572 177.300 0.130 0.000 1.148 107 P CA 0.694 63.876 63.100 0.137 0.000 0.822 107 P CB -0.227 31.559 31.700 0.143 0.000 0.784 108 Y N 0.470 120.801 120.300 0.051 0.000 2.181 108 Y HA -0.303 4.241 4.550 -0.010 0.000 0.284 108 Y C 1.890 177.688 175.900 -0.170 0.000 1.179 108 Y CA 1.931 59.978 58.100 -0.088 0.000 1.179 108 Y CB -1.101 37.265 38.460 -0.156 0.000 0.973 108 Y HN 0.158 nan 8.280 nan 0.000 0.519 109 H N 0.160 119.164 119.070 -0.110 0.000 2.529 109 H HA 0.288 4.838 4.556 -0.010 0.000 0.277 109 H C 1.682 176.877 175.328 -0.221 0.000 0.999 109 H CA 0.849 56.740 56.048 -0.260 0.000 1.256 109 H CB -0.414 29.224 29.762 -0.207 0.000 1.402 109 H HN 0.375 nan 8.280 nan 0.000 0.566 110 A N 0.028 122.811 122.820 -0.062 0.000 2.783 110 A HA -0.284 4.031 4.320 -0.010 0.000 0.292 110 A C 0.254 177.835 177.584 -0.006 0.000 1.495 110 A CA 0.397 52.412 52.037 -0.037 0.000 0.787 110 A CB -2.801 16.146 19.000 -0.087 0.000 1.017 110 A HN 0.458 nan 8.150 nan 0.000 0.516 111 F N 0.533 120.398 119.950 -0.142 0.000 2.529 111 F HA 0.467 4.987 4.527 -0.011 0.000 0.365 111 F C 0.854 176.647 175.800 -0.012 0.000 1.102 111 F CA 1.374 59.301 58.000 -0.123 0.000 1.271 111 F CB 0.498 39.391 39.000 -0.178 0.000 1.120 111 F HN 0.484 nan 8.300 nan 0.000 0.579 112 K N 4.123 124.031 120.400 -0.821 0.000 2.551 112 K HA 0.382 4.696 4.320 -0.010 0.000 0.269 112 K C -0.501 175.682 176.600 -0.695 0.000 0.949 112 K CA -0.973 55.074 56.287 -0.401 0.000 0.849 112 K CB 0.814 33.275 32.500 -0.066 0.000 1.411 112 K HN 0.480 nan 8.250 nan 0.000 0.432 113 c N 0.834 119.377 118.600 -0.095 0.000 2.435 113 c HA -0.043 4.521 4.570 -0.010 0.000 0.279 113 c C 1.198 175.246 174.090 -0.070 0.000 1.321 113 c CA 1.469 57.808 56.329 0.018 0.000 1.752 113 c CB -0.809 41.984 42.510 0.471 0.000 1.959 113 c HN 0.903 nan 8.230 nan 0.000 0.500 114 T N -4.187 110.318 114.554 -0.081 0.000 2.812 114 T HA 0.337 4.681 4.350 -0.010 0.000 0.294 114 T C 0.766 175.380 174.700 -0.143 0.000 1.159 114 T CA 0.411 62.434 62.100 -0.129 0.000 1.008 114 T CB 1.149 69.920 68.868 -0.162 0.000 1.289 114 T HN 0.164 nan 8.240 nan 0.000 0.514 115 T N -0.882 113.589 114.554 -0.139 0.000 2.962 115 T HA -0.009 4.335 4.350 -0.010 0.000 0.270 115 T C 1.739 176.373 174.700 -0.111 0.000 1.088 115 T CA 1.155 63.184 62.100 -0.118 0.000 1.127 115 T CB -0.677 68.130 68.868 -0.102 0.000 0.883 115 T HN 0.851 nan 8.240 nan 0.000 0.493 116 S N 0.334 115.947 115.700 -0.144 0.000 2.597 116 S HA 0.488 4.952 4.470 -0.010 0.000 0.224 116 S C 1.226 175.734 174.600 -0.155 0.000 0.955 116 S CA -0.408 57.703 58.200 -0.148 0.000 0.933 116 S CB -0.116 62.970 63.200 -0.191 0.000 0.788 116 S HN 0.652 nan 8.310 nan 0.000 0.488 117 G N 1.157 109.890 108.800 -0.112 0.000 2.504 117 G HA2 0.505 4.459 3.960 -0.010 0.000 0.257 117 G HA3 0.505 4.459 3.960 -0.010 0.000 0.257 117 G C -0.672 174.264 174.900 0.060 0.000 1.451 117 G CA -0.377 44.703 45.100 -0.032 0.000 1.059 117 G HN 0.482 nan 8.290 nan 0.000 0.550 118 S N -1.436 114.371 115.700 0.178 0.000 2.677 118 S HA 0.203 4.668 4.470 -0.010 0.000 0.283 118 S C 0.644 175.439 174.600 0.324 0.000 1.159 118 S CA -0.625 57.698 58.200 0.205 0.000 1.001 118 S CB 1.327 64.644 63.200 0.195 0.000 1.032 118 S HN 0.641 nan 8.310 nan 0.000 0.487 119 N N 3.197 122.060 118.700 0.271 0.000 2.396 119 N HA -0.103 4.631 4.740 -0.010 0.000 0.180 119 N C 0.301 176.020 175.510 0.348 0.000 1.028 119 N CA 1.033 54.294 53.050 0.352 0.000 0.893 119 N CB 0.022 38.640 38.487 0.219 0.000 0.967 119 N HN 0.647 nan 8.380 nan 0.000 0.440 120 D N 1.070 121.616 120.400 0.243 0.000 2.144 120 D HA -0.097 4.538 4.640 -0.010 0.000 0.199 120 D C 1.975 178.392 176.300 0.194 0.000 0.984 120 D CA 0.397 54.513 54.000 0.194 0.000 0.834 120 D CB -0.070 40.816 40.800 0.143 0.000 0.955 120 D HN 0.287 nan 8.370 nan 0.000 0.465 121 I N -0.462 120.227 120.570 0.197 0.000 2.226 121 I HA -0.214 3.950 4.170 -0.010 0.000 0.245 121 I C 2.086 178.219 176.117 0.026 0.000 1.100 121 I CA 0.863 62.215 61.300 0.087 0.000 1.374 121 I CB -1.102 36.933 38.000 0.058 0.000 1.057 121 I HN 0.168 nan 8.210 nan 0.000 0.413 122 W N -0.279 121.225 121.300 0.341 0.000 2.436 122 W HA -0.107 4.549 4.660 -0.006 0.000 0.284 122 W C 2.566 179.319 176.519 0.389 0.000 1.225 122 W CA 0.397 58.028 57.345 0.477 0.000 1.271 122 W CB -0.237 29.669 29.460 0.744 0.000 1.114 122 W HN -0.019 nan 8.180 nan 0.000 0.559 123 M N -0.163 119.696 119.600 0.432 0.000 2.175 123 M HA -0.179 4.295 4.480 -0.010 0.000 0.264 123 M C 2.095 178.486 176.300 0.151 0.000 1.063 123 M CA 1.525 56.983 55.300 0.263 0.000 1.119 123 M CB -1.587 31.136 32.600 0.204 0.000 1.377 123 M HN 0.206 nan 8.290 nan 0.000 0.415 124 Q N 0.413 120.293 119.800 0.135 0.000 2.079 124 Q HA -0.185 4.149 4.340 -0.010 0.000 0.200 124 Q C 1.657 177.718 176.000 0.101 0.000 0.974 124 Q CA 1.487 57.343 55.803 0.089 0.000 0.840 124 Q CB 0.102 28.882 28.738 0.070 0.000 0.898 124 Q HN 0.418 nan 8.270 nan 0.000 0.430 125 N N 1.053 119.827 118.700 0.124 0.000 2.069 125 N HA -0.202 4.532 4.740 -0.010 0.000 0.191 125 N C 1.502 177.132 175.510 0.200 0.000 1.031 125 N CA 1.537 54.754 53.050 0.277 0.000 0.852 125 N CB -0.350 38.281 38.487 0.240 0.000 1.018 125 N HN 0.288 nan 8.380 nan 0.000 0.423 126 K N 0.446 120.780 120.400 -0.110 0.000 2.063 126 K HA -0.109 4.205 4.320 -0.010 0.000 0.208 126 K C 2.008 178.554 176.600 -0.091 0.000 1.048 126 K CA 1.647 57.604 56.287 -0.549 0.000 0.928 126 K CB -0.470 31.731 32.500 -0.498 0.000 0.713 126 K HN 0.199 nan 8.250 nan 0.000 0.442 127 G N 1.402 110.198 108.800 -0.007 0.000 2.421 127 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.216 127 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.216 127 G C 1.530 176.412 174.900 -0.030 0.000 1.171 127 G CA 0.796 45.903 45.100 0.011 0.000 0.775 127 G HN 0.237 nan 8.290 nan 0.000 0.543 128 L N -0.787 120.434 121.223 -0.003 0.000 2.083 128 L HA 0.007 4.342 4.340 -0.010 0.000 0.209 128 L C 2.548 179.292 176.870 -0.210 0.000 1.083 128 L CA 0.895 55.731 54.840 -0.007 0.000 0.752 128 L CB -0.431 41.737 42.059 0.182 0.000 0.899 128 L HN 0.236 nan 8.230 nan 0.000 0.433 129 F N 0.150 119.688 119.950 -0.686 0.000 2.051 129 F HA -0.279 4.243 4.527 -0.008 0.000 0.296 129 F C 2.355 177.689 175.800 -0.777 0.000 1.122 129 F CA 1.600 58.920 58.000 -1.134 0.000 1.201 129 F CB -0.545 37.782 39.000 -1.120 0.000 0.978 129 F HN -0.082 nan 8.300 nan 0.000 0.472 130 Y N 0.622 120.554 120.300 -0.613 0.000 2.352 130 Y HA -0.164 4.380 4.550 -0.010 0.000 0.292 130 Y C 2.625 177.865 175.900 -1.100 0.000 1.136 130 Y CA 1.718 59.208 58.100 -1.016 0.000 1.227 130 Y CB -1.260 36.708 38.460 -0.820 0.000 0.991 130 Y HN 0.058 nan 8.280 nan 0.000 0.545 131 T N -0.357 113.917 114.554 -0.467 0.000 2.684 131 T HA -0.214 4.130 4.350 -0.010 0.000 0.267 131 T C 1.821 176.288 174.700 -0.387 0.000 1.036 131 T CA 1.528 63.455 62.100 -0.289 0.000 1.148 131 T CB -0.163 68.613 68.868 -0.153 0.000 0.863 131 T HN 0.299 nan 8.240 nan 0.000 0.436 132 Q N 0.377 119.893 119.800 -0.473 0.000 2.123 132 Q HA 0.027 4.361 4.340 -0.010 0.000 0.199 132 Q C 2.669 178.377 176.000 -0.488 0.000 0.966 132 Q CA 0.789 56.333 55.803 -0.431 0.000 0.845 132 Q CB -0.759 27.741 28.738 -0.397 0.000 0.907 132 Q HN 0.406 nan 8.270 nan 0.000 0.439 133 V N 0.477 119.949 119.914 -0.737 0.000 2.358 133 V HA -0.239 3.875 4.120 -0.010 0.000 0.246 133 V C 2.018 177.949 176.094 -0.272 0.000 1.047 133 V CA 1.550 63.471 62.300 -0.632 0.000 1.035 133 V CB -0.679 30.598 31.823 -0.909 0.000 0.658 133 V HN 0.225 nan 8.190 nan 0.000 0.452 134 Y N 0.738 120.857 120.300 -0.303 0.000 2.220 134 Y HA -0.072 4.472 4.550 -0.010 0.000 0.291 134 Y C 2.428 178.278 175.900 -0.084 0.000 1.129 134 Y CA 0.635 58.651 58.100 -0.140 0.000 1.161 134 Y CB -0.839 37.627 38.460 0.010 0.000 0.997 134 Y HN 0.234 nan 8.280 nan 0.000 0.522 135 K N -0.086 120.201 120.400 -0.189 0.000 2.097 135 K HA -0.131 4.183 4.320 -0.010 0.000 0.205 135 K C 1.717 178.239 176.600 -0.129 0.000 1.050 135 K CA 1.236 57.271 56.287 -0.420 0.000 0.938 135 K CB -0.122 32.015 32.500 -0.605 0.000 0.718 135 K HN 0.305 nan 8.250 nan 0.000 0.442 136 N N 0.114 118.764 118.700 -0.082 0.000 2.300 136 N HA -0.021 4.713 4.740 -0.010 0.000 0.179 136 N C 1.385 176.976 175.510 0.135 0.000 1.016 136 N CA 0.772 53.854 53.050 0.053 0.000 0.876 136 N CB 0.152 38.653 38.487 0.025 0.000 0.979 136 N HN 0.124 nan 8.380 nan 0.000 0.432 137 M N 0.368 120.035 119.600 0.111 0.000 2.659 137 M HA 0.121 4.595 4.480 -0.010 0.000 0.243 137 M C 1.665 178.000 176.300 0.057 0.000 1.111 137 M CA -0.028 55.370 55.300 0.163 0.000 1.070 137 M CB -0.913 31.883 32.600 0.326 0.000 1.525 137 M HN 0.010 nan 8.290 nan 0.000 0.517 138 A N 0.191 122.984 122.820 -0.045 0.000 2.123 138 A HA 0.113 4.427 4.320 -0.010 0.000 0.214 138 A C 1.822 179.231 177.584 -0.291 0.000 1.152 138 A CA 1.281 53.137 52.037 -0.301 0.000 0.728 138 A CB -0.240 18.441 19.000 -0.532 0.000 0.814 138 A HN 0.380 nan 8.150 nan 0.000 0.464 139 V N -6.073 113.750 119.914 -0.152 0.000 3.398 139 V HA 0.444 4.558 4.120 -0.010 0.000 0.298 139 V C -0.140 175.650 176.094 -0.507 0.000 1.496 139 V CA -0.555 61.596 62.300 -0.248 0.000 1.044 139 V CB -1.009 30.680 31.823 -0.224 0.000 0.880 139 V HN 0.229 nan 8.190 nan 0.000 0.443 140 Y N 0.235 120.515 120.300 -0.032 0.000 2.485 140 Y HA 0.662 5.207 4.550 -0.009 0.000 0.345 140 Y C 1.428 177.310 175.900 -0.029 0.000 0.998 140 Y CA -1.020 57.058 58.100 -0.036 0.000 1.059 140 Y CB 2.139 40.563 38.460 -0.060 0.000 1.234 140 Y HN -0.221 nan 8.280 nan 0.000 0.461 141 R N 0.231 120.808 120.500 0.129 0.000 2.093 141 R HA 0.027 4.361 4.340 -0.010 0.000 0.224 141 R C 0.240 176.566 176.300 0.042 0.000 1.101 141 R CA 0.822 56.958 56.100 0.060 0.000 0.979 141 R CB 0.209 30.527 30.300 0.031 0.000 0.877 141 R HN 0.400 nan 8.270 nan 0.000 0.441 142 S N 0.469 116.194 115.700 0.042 0.000 2.454 142 S HA 0.469 4.934 4.470 -0.010 0.000 0.306 142 S C -1.010 173.559 174.600 -0.051 0.000 1.100 142 S CA -0.768 57.416 58.200 -0.027 0.000 1.087 142 S CB 1.034 64.205 63.200 -0.049 0.000 1.019 142 S HN 0.159 nan 8.310 nan 0.000 0.480 143 L N 4.623 125.821 121.223 -0.042 0.000 2.362 143 L HA 0.814 5.148 4.340 -0.010 0.000 0.275 143 L C -0.320 176.501 176.870 -0.083 0.000 0.998 143 L CA 0.128 54.897 54.840 -0.119 0.000 0.820 143 L CB 2.153 44.080 42.059 -0.220 0.000 1.270 143 L HN 0.784 nan 8.230 nan 0.000 0.415 144 T N 2.456 116.931 114.554 -0.131 0.000 2.671 144 T HA 0.551 4.895 4.350 -0.010 0.000 0.300 144 T C -1.505 173.125 174.700 -0.116 0.000 1.238 144 T CA -0.372 61.711 62.100 -0.028 0.000 1.020 144 T CB 0.858 69.751 68.868 0.041 0.000 1.503 144 T HN 0.284 nan 8.240 nan 0.000 0.497 145 F N 1.444 121.467 119.950 0.120 0.000 2.450 145 F HA 0.674 5.196 4.527 -0.008 0.000 0.332 145 F C 0.219 176.083 175.800 0.108 0.000 1.093 145 F CA -0.406 57.697 58.000 0.171 0.000 1.003 145 F CB 1.960 41.181 39.000 0.368 0.000 1.151 145 F HN 0.399 nan 8.300 nan 0.000 0.474 146 V N -0.119 119.944 119.914 0.249 0.000 2.789 146 V HA 0.529 4.644 4.120 -0.010 0.000 0.311 146 V C -0.698 175.442 176.094 0.076 0.000 1.073 146 V CA -1.231 61.153 62.300 0.140 0.000 0.921 146 V CB 1.524 33.415 31.823 0.112 0.000 1.009 146 V HN 0.748 nan 8.190 nan 0.000 0.426 147 N N 1.322 120.030 118.700 0.014 0.000 2.518 147 N HA 0.486 5.220 4.740 -0.010 0.000 0.266 147 N C -0.721 174.783 175.510 -0.010 0.000 1.196 147 N CA -0.336 52.686 53.050 -0.047 0.000 0.947 147 N CB 1.528 39.973 38.487 -0.071 0.000 1.098 147 N HN 0.667 nan 8.380 nan 0.000 0.450 148 V N 4.242 124.139 119.914 -0.028 0.000 2.328 148 V HA 0.297 4.411 4.120 -0.010 0.000 0.278 148 V C -1.911 174.230 176.094 0.078 0.000 1.021 148 V CA -1.562 60.742 62.300 0.008 0.000 0.838 148 V CB 0.850 32.635 31.823 -0.063 0.000 0.999 148 V HN 0.648 nan 8.190 nan 0.000 0.447 149 P HA 0.287 nan 4.420 nan 0.000 0.276 149 P C -1.317 176.114 177.300 0.218 0.000 1.230 149 P CA 0.018 63.174 63.100 0.093 0.000 0.776 149 P CB 0.540 32.291 31.700 0.083 0.000 0.888 150 Y N 0.344 120.689 120.300 0.076 0.000 2.576 150 Y HA 0.748 5.292 4.550 -0.010 0.000 0.346 150 Y C -1.456 174.505 175.900 0.102 0.000 1.018 150 Y CA -1.575 56.596 58.100 0.118 0.000 1.050 150 Y CB 1.139 39.664 38.460 0.108 0.000 1.280 150 Y HN 0.088 nan 8.280 nan 0.000 0.474 151 V N 3.309 123.394 119.914 0.285 0.000 2.483 151 V HA 0.309 4.424 4.120 -0.010 0.000 0.297 151 V C -1.444 174.862 176.094 0.354 0.000 1.027 151 V CA -0.809 61.609 62.300 0.197 0.000 0.855 151 V CB 1.285 33.162 31.823 0.090 0.000 0.995 151 V HN 0.847 nan 8.190 nan 0.000 0.424 152 Y N 3.803 124.234 120.300 0.218 0.000 2.352 152 Y HA 0.399 4.944 4.550 -0.009 0.000 0.339 152 Y C 1.125 177.093 175.900 0.113 0.000 0.992 152 Y CA -0.213 58.004 58.100 0.195 0.000 1.100 152 Y CB 1.736 40.343 38.460 0.245 0.000 1.192 152 Y HN 0.681 nan 8.280 nan 0.000 0.458 153 N N 2.771 121.149 118.700 -0.535 0.000 2.416 153 N HA 0.004 4.739 4.740 -0.010 0.000 0.177 153 N C 0.767 175.988 175.510 -0.482 0.000 1.036 153 N CA 0.419 53.230 53.050 -0.398 0.000 0.901 153 N CB 0.226 38.566 38.487 -0.246 0.000 0.976 153 N HN 0.908 nan 8.380 nan 0.000 0.444 154 G N -0.499 107.706 108.800 -0.992 0.000 2.611 154 G HA2 0.068 4.022 3.960 -0.010 0.000 0.273 154 G HA3 0.068 4.022 3.960 -0.010 0.000 0.273 154 G C 0.520 175.401 174.900 -0.031 0.000 1.305 154 G CA -0.278 44.587 45.100 -0.392 0.000 1.010 154 G HN 0.100 nan 8.290 nan 0.000 0.509 155 S N -0.388 115.359 115.700 0.079 0.000 2.517 155 S HA 0.360 4.824 4.470 -0.010 0.000 0.214 155 S C 1.308 176.004 174.600 0.159 0.000 0.991 155 S CA 0.231 58.487 58.200 0.093 0.000 0.906 155 S CB 0.116 63.334 63.200 0.029 0.000 0.789 155 S HN 0.913 nan 8.310 nan 0.000 0.513 156 A N 1.913 124.887 122.820 0.257 0.000 2.425 156 A HA 0.421 4.736 4.320 -0.010 0.000 0.242 156 A C 0.408 178.093 177.584 0.167 0.000 1.077 156 A CA -0.038 52.109 52.037 0.184 0.000 0.781 156 A CB 0.292 19.386 19.000 0.158 0.000 1.020 156 A HN 0.208 nan 8.150 nan 0.000 0.494 157 Q N 0.431 120.283 119.800 0.085 0.000 2.240 157 Q HA 0.473 4.807 4.340 -0.010 0.000 0.260 157 Q C 0.339 176.361 176.000 0.038 0.000 1.018 157 Q CA -0.405 55.441 55.803 0.072 0.000 0.898 157 Q CB 1.395 30.170 28.738 0.062 0.000 1.301 157 Q HN 0.912 nan 8.270 nan 0.000 0.469 158 S N -0.268 115.468 115.700 0.060 0.000 2.579 158 S HA 0.352 4.817 4.470 -0.010 0.000 0.275 158 S C 0.031 174.667 174.600 0.060 0.000 1.345 158 S CA -0.289 57.950 58.200 0.064 0.000 1.031 158 S CB 0.957 64.219 63.200 0.103 0.000 0.892 158 S HN 0.570 nan 8.310 nan 0.000 0.529 159 T N 0.099 114.698 114.554 0.076 0.000 2.952 159 T HA 0.585 4.929 4.350 -0.010 0.000 0.305 159 T C -0.600 174.140 174.700 0.066 0.000 1.064 159 T CA -0.318 61.812 62.100 0.051 0.000 1.008 159 T CB 1.139 70.019 68.868 0.020 0.000 1.078 159 T HN 1.140 nan 8.240 nan 0.000 0.459 160 A N 4.522 127.365 122.820 0.039 0.000 3.004 160 A HA 0.427 4.741 4.320 -0.010 0.000 0.286 160 A C 1.106 178.675 177.584 -0.025 0.000 1.632 160 A CA -0.342 51.725 52.037 0.051 0.000 1.339 160 A CB -0.693 18.341 19.000 0.057 0.000 1.136 160 A HN 0.813 nan 8.150 nan 0.000 0.577 161 L N 1.659 122.778 121.223 -0.173 0.000 2.446 161 L HA 0.215 4.550 4.340 -0.010 0.000 0.219 161 L C 0.740 177.491 176.870 -0.198 0.000 1.116 161 L CA 0.822 55.465 54.840 -0.329 0.000 0.844 161 L CB 0.112 41.727 42.059 -0.740 0.000 0.970 161 L HN 0.569 nan 8.230 nan 0.000 0.457 162 c N 2.751 121.333 118.600 -0.030 0.000 2.291 162 c HA 0.663 5.228 4.570 -0.010 0.000 0.322 162 c C -0.477 173.757 174.090 0.240 0.000 1.205 162 c CA -0.658 55.759 56.329 0.147 0.000 1.495 162 c CB -1.134 41.542 42.510 0.277 0.000 2.127 162 c HN 0.585 nan 8.230 nan 0.000 0.452 163 K N 3.294 123.773 120.400 0.132 0.000 2.587 163 K HA 0.699 5.013 4.320 -0.010 0.000 0.276 163 K C -1.371 175.214 176.600 -0.024 0.000 0.956 163 K CA -0.440 55.951 56.287 0.174 0.000 0.857 163 K CB 1.409 33.991 32.500 0.137 0.000 1.431 163 K HN 0.420 nan 8.250 nan 0.000 0.420 164 S N 0.790 116.524 115.700 0.057 0.000 2.616 164 S HA 0.577 5.042 4.470 -0.010 0.000 0.276 164 S C 0.291 174.918 174.600 0.045 0.000 1.159 164 S CA 0.572 58.728 58.200 -0.073 0.000 1.000 164 S CB 0.705 63.680 63.200 -0.375 0.000 1.117 164 S HN 1.532 nan 8.310 nan 0.000 0.464 165 G N 4.137 112.939 108.800 0.003 0.000 2.583 165 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.292 165 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.292 165 G C 0.992 175.915 174.900 0.038 0.000 1.203 165 G CA 0.976 46.083 45.100 0.011 0.000 0.987 165 G HN 2.033 nan 8.290 nan 0.000 0.554 166 S N -0.199 115.523 115.700 0.037 0.000 2.575 166 S HA 0.488 4.952 4.470 -0.010 0.000 0.215 166 S C 0.930 175.554 174.600 0.040 0.000 0.966 166 S CA 0.444 58.667 58.200 0.038 0.000 0.911 166 S CB 0.093 63.312 63.200 0.032 0.000 0.780 166 S HN 0.636 nan 8.310 nan 0.000 0.514 167 L N 2.663 123.917 121.223 0.051 0.000 2.260 167 L HA 0.470 4.805 4.340 -0.010 0.000 0.289 167 L C -1.036 175.975 176.870 0.236 0.000 1.057 167 L CA -0.627 54.203 54.840 -0.016 0.000 0.811 167 L CB 1.496 43.379 42.059 -0.293 0.000 1.184 167 L HN 0.073 nan 8.230 nan 0.000 0.429 168 V N 5.170 125.246 119.914 0.270 0.000 2.350 168 V HA 0.228 4.342 4.120 -0.010 0.000 0.285 168 V C 0.098 176.424 176.094 0.386 0.000 1.014 168 V CA -0.685 61.803 62.300 0.312 0.000 0.831 168 V CB 1.730 33.656 31.823 0.172 0.000 1.000 168 V HN 0.472 nan 8.190 nan 0.000 0.433 169 L N 5.307 126.729 121.223 0.332 0.000 2.490 169 L HA 0.230 4.564 4.340 -0.010 0.000 0.274 169 L C 1.118 177.970 176.870 -0.029 0.000 1.201 169 L CA 0.845 55.648 54.840 -0.061 0.000 0.869 169 L CB 0.463 42.505 42.059 -0.029 0.000 1.123 169 L HN 0.878 nan 8.230 nan 0.000 0.484 170 N N 1.536 120.146 118.700 -0.150 0.000 2.118 170 N HA 0.115 4.850 4.740 -0.010 0.000 0.226 170 N C -0.744 174.647 175.510 -0.198 0.000 1.305 170 N CA -0.326 52.654 53.050 -0.116 0.000 0.890 170 N CB -0.002 38.435 38.487 -0.084 0.000 1.118 170 N HN 0.540 nan 8.380 nan 0.000 0.511 171 N N 1.458 119.998 118.700 -0.266 0.000 2.500 171 N HA 0.404 5.138 4.740 -0.010 0.000 0.291 171 N C -3.106 172.291 175.510 -0.188 0.000 1.092 171 N CA -1.283 51.569 53.050 -0.330 0.000 0.890 171 N CB 2.781 40.940 38.487 -0.546 0.000 1.466 171 N HN -0.115 nan 8.380 nan 0.000 0.507 172 P HA 0.196 nan 4.420 nan 0.000 0.272 172 P C -0.774 176.330 177.300 -0.328 0.000 1.240 172 P CA -0.410 62.520 63.100 -0.282 0.000 0.791 172 P CB 0.691 32.247 31.700 -0.239 0.000 0.978 173 A N 1.744 124.367 122.820 -0.329 0.000 2.371 173 A HA 0.378 4.692 4.320 -0.010 0.000 0.257 173 A C -0.636 176.764 177.584 -0.306 0.000 1.089 173 A CA -0.196 51.692 52.037 -0.248 0.000 0.794 173 A CB -0.424 18.453 19.000 -0.204 0.000 1.029 173 A HN 0.461 nan 8.150 nan 0.000 0.488 174 Y N 1.387 121.625 120.300 -0.105 0.000 2.323 174 Y HA 0.447 4.992 4.550 -0.009 0.000 0.331 174 Y C 0.313 176.151 175.900 -0.105 0.000 1.092 174 Y CA -0.697 57.347 58.100 -0.094 0.000 1.150 174 Y CB 1.177 39.594 38.460 -0.072 0.000 1.200 174 Y HN 0.348 nan 8.280 nan 0.000 0.472 175 I N 2.985 123.563 120.570 0.013 0.000 2.354 175 I HA 0.388 4.552 4.170 -0.010 0.000 0.292 175 I C 0.514 176.626 176.117 -0.009 0.000 0.989 175 I CA -1.098 60.137 61.300 -0.107 0.000 1.188 175 I CB 0.781 38.517 38.000 -0.440 0.000 1.342 175 I HN 0.722 nan 8.210 nan 0.000 0.457 176 A N 7.007 129.833 122.820 0.010 0.000 2.492 176 A HA 0.165 4.479 4.320 -0.010 0.000 0.236 176 A C 0.752 178.391 177.584 0.092 0.000 1.078 176 A CA -0.187 51.894 52.037 0.073 0.000 0.773 176 A CB 0.180 19.214 19.000 0.056 0.000 1.023 176 A HN 0.822 nan 8.150 nan 0.000 0.504 177 R N 0.729 121.314 120.500 0.141 0.000 2.643 177 R HA 0.090 4.424 4.340 -0.010 0.000 0.270 177 R C -0.309 175.994 176.300 0.004 0.000 1.061 177 R CA -0.207 55.904 56.100 0.019 0.000 1.107 177 R CB 0.356 30.623 30.300 -0.054 0.000 0.999 177 R HN 0.741 nan 8.270 nan 0.000 0.460 178 E N 2.367 122.576 120.200 0.015 0.000 2.390 178 E HA 0.004 4.348 4.350 -0.010 0.000 0.261 178 E C 1.137 177.691 176.600 -0.076 0.000 1.076 178 E CA 0.600 57.000 56.400 0.000 0.000 0.905 178 E CB 0.944 30.608 29.700 -0.061 0.000 0.984 178 E HN 0.793 nan 8.360 nan 0.000 0.427 179 A N 4.330 127.095 122.820 -0.092 0.000 1.920 179 A HA -0.372 3.943 4.320 -0.010 0.000 0.229 179 A C 1.422 178.926 177.584 -0.133 0.000 1.516 179 A CA 3.057 55.035 52.037 -0.099 0.000 0.714 179 A CB -0.956 17.982 19.000 -0.104 0.000 0.845 179 A HN 0.811 nan 8.150 nan 0.000 0.493 180 N N -3.142 115.393 118.700 -0.275 0.000 2.205 180 N HA 0.329 5.063 4.740 -0.010 0.000 0.201 180 N C -0.341 174.989 175.510 -0.300 0.000 1.128 180 N CA -0.336 52.532 53.050 -0.303 0.000 0.867 180 N CB 0.312 38.542 38.487 -0.429 0.000 0.996 180 N HN 0.343 nan 8.380 nan 0.000 0.503 181 F N 0.306 120.186 119.950 -0.117 0.000 2.404 181 F HA 0.547 5.069 4.527 -0.010 0.000 0.339 181 F C 1.472 177.208 175.800 -0.105 0.000 1.105 181 F CA -1.188 56.744 58.000 -0.114 0.000 1.087 181 F CB 1.806 40.668 39.000 -0.230 0.000 1.143 181 F HN 0.033 nan 8.300 nan 0.000 0.491 182 G N 0.448 109.349 108.800 0.168 0.000 2.939 182 G HA2 0.163 4.117 3.960 -0.010 0.000 0.216 182 G HA3 0.163 4.117 3.960 -0.010 0.000 0.216 182 G C -0.299 174.624 174.900 0.038 0.000 1.125 182 G CA 0.133 45.278 45.100 0.074 0.000 0.766 182 G HN 0.627 nan 8.290 nan 0.000 0.541 183 D N -1.963 118.460 120.400 0.038 0.000 2.837 183 D HA 0.368 5.002 4.640 -0.010 0.000 0.294 183 D C -0.801 175.313 176.300 -0.310 0.000 1.158 183 D CA -1.124 52.862 54.000 -0.023 0.000 1.073 183 D CB 0.533 41.465 40.800 0.221 0.000 1.419 183 D HN -0.091 nan 8.370 nan 0.000 0.584 184 Y N -1.465 118.593 120.300 -0.403 0.000 2.715 184 Y HA 0.276 4.821 4.550 -0.010 0.000 0.255 184 Y C -0.195 175.175 175.900 -0.883 0.000 1.139 184 Y CA -0.525 57.038 58.100 -0.895 0.000 1.151 184 Y CB 0.347 37.853 38.460 -1.590 0.000 1.201 184 Y HN 0.299 nan 8.280 nan 0.000 0.556 185 Y N -0.976 119.272 120.300 -0.087 0.000 2.470 185 Y HA 0.095 4.640 4.550 -0.009 0.000 0.284 185 Y C 0.321 176.117 175.900 -0.174 0.000 1.188 185 Y CA -1.342 56.731 58.100 -0.045 0.000 1.269 185 Y CB -1.003 37.515 38.460 0.097 0.000 1.094 185 Y HN 0.138 nan 8.280 nan 0.000 0.518 186 Y N -0.749 119.445 120.300 -0.177 0.000 2.316 186 Y HA 0.520 5.064 4.550 -0.010 0.000 0.324 186 Y C 0.076 175.856 175.900 -0.200 0.000 1.267 186 Y CA -2.236 55.647 58.100 -0.361 0.000 1.311 186 Y CB 0.614 38.418 38.460 -1.093 0.000 1.267 186 Y HN -0.144 nan 8.280 nan 0.000 0.516 187 K N 2.913 123.351 120.400 0.064 0.000 2.307 187 K HA 0.659 4.973 4.320 -0.010 0.000 0.263 187 K C -1.601 175.109 176.600 0.184 0.000 0.973 187 K CA -0.753 55.577 56.287 0.071 0.000 0.846 187 K CB 1.124 33.641 32.500 0.027 0.000 1.100 187 K HN 0.850 nan 8.250 nan 0.000 0.438 188 V N 0.463 120.512 119.914 0.225 0.000 3.159 188 V HA 0.673 4.788 4.120 -0.010 0.000 0.308 188 V C -1.236 175.008 176.094 0.250 0.000 1.190 188 V CA -0.887 61.579 62.300 0.277 0.000 1.037 188 V CB 1.701 33.777 31.823 0.421 0.000 1.060 188 V HN 0.980 nan 8.190 nan 0.000 0.437 189 E N 1.916 122.284 120.200 0.280 0.000 2.446 189 E HA 0.908 5.252 4.350 -0.010 0.000 0.276 189 E C -0.945 175.867 176.600 0.353 0.000 0.969 189 E CA -1.062 55.501 56.400 0.272 0.000 0.800 189 E CB 2.469 32.291 29.700 0.203 0.000 1.341 189 E HN 1.526 nan 8.360 nan 0.000 0.460 190 A N 1.037 124.051 122.820 0.324 0.000 2.498 190 A HA 0.455 4.770 4.320 -0.010 0.000 0.298 190 A C -1.580 176.183 177.584 0.299 0.000 1.075 190 A CA -0.770 51.475 52.037 0.347 0.000 0.714 190 A CB 1.918 21.124 19.000 0.343 0.000 1.299 190 A HN 0.662 nan 8.150 nan 0.000 0.407 191 D N 1.167 121.730 120.400 0.272 0.000 2.233 191 D HA 0.592 5.226 4.640 -0.010 0.000 0.240 191 D C -1.206 175.270 176.300 0.293 0.000 1.074 191 D CA 0.005 54.126 54.000 0.201 0.000 0.838 191 D CB 0.830 41.701 40.800 0.119 0.000 1.124 191 D HN 0.379 nan 8.370 nan 0.000 0.475 192 F N 2.495 122.528 119.950 0.137 0.000 2.551 192 F HA 0.583 5.105 4.527 -0.009 0.000 0.316 192 F C -1.887 174.015 175.800 0.170 0.000 1.089 192 F CA -1.257 56.810 58.000 0.111 0.000 0.915 192 F CB 1.253 40.224 39.000 -0.049 0.000 1.186 192 F HN 0.140 nan 8.300 nan 0.000 0.456 193 Y N 4.456 124.819 120.300 0.105 0.000 2.350 193 Y HA 0.696 5.240 4.550 -0.010 0.000 0.338 193 Y C -1.813 174.075 175.900 -0.021 0.000 0.961 193 Y CA -1.795 56.307 58.100 0.003 0.000 1.100 193 Y CB 1.691 40.151 38.460 -0.001 0.000 1.179 193 Y HN 0.780 nan 8.280 nan 0.000 0.454 194 L N 6.858 127.669 121.223 -0.688 0.000 2.298 194 L HA 0.651 4.985 4.340 -0.010 0.000 0.284 194 L C -0.551 175.746 176.870 -0.955 0.000 1.013 194 L CA -0.537 53.775 54.840 -0.881 0.000 0.824 194 L CB 1.246 42.606 42.059 -1.165 0.000 1.221 194 L HN 0.773 nan 8.230 nan 0.000 0.418 195 S N 0.343 115.727 115.700 -0.526 0.000 2.588 195 S HA 0.841 5.305 4.470 -0.010 0.000 0.275 195 S C 0.348 175.039 174.600 0.153 0.000 1.130 195 S CA 0.001 58.105 58.200 -0.161 0.000 0.855 195 S CB 2.203 65.294 63.200 -0.182 0.000 1.116 195 S HN 0.943 nan 8.310 nan 0.000 0.472 196 G N -0.495 108.385 108.800 0.134 0.000 2.176 196 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.232 196 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.232 196 G C 0.141 175.021 174.900 -0.033 0.000 0.986 196 G CA -0.026 45.113 45.100 0.065 0.000 0.643 196 G HN 1.372 nan 8.290 nan 0.000 0.522 197 c N -0.377 118.151 118.600 -0.119 0.000 2.994 197 c HA 0.678 5.242 4.570 -0.010 0.000 0.304 197 c C 1.083 174.919 174.090 -0.423 0.000 1.273 197 c CA -0.421 55.619 56.329 -0.481 0.000 1.537 197 c CB 1.765 43.633 42.510 -1.069 0.000 2.001 197 c HN 0.217 nan 8.230 nan 0.000 0.471 198 D N 0.423 120.592 120.400 -0.386 0.000 2.117 198 D HA 0.009 4.643 4.640 -0.010 0.000 0.198 198 D C 0.615 176.756 176.300 -0.264 0.000 0.982 198 D CA 1.448 55.318 54.000 -0.217 0.000 0.828 198 D CB 0.367 41.106 40.800 -0.103 0.000 0.967 198 D HN 0.701 nan 8.370 nan 0.000 0.464 199 E N -1.227 118.630 120.200 -0.572 0.000 2.449 199 E HA 0.419 4.763 4.350 -0.010 0.000 0.278 199 E C -1.152 175.048 176.600 -0.666 0.000 0.992 199 E CA -0.718 55.442 56.400 -0.400 0.000 0.807 199 E CB 1.966 31.522 29.700 -0.239 0.000 1.350 199 E HN -0.014 nan 8.360 nan 0.000 0.462 200 Y N -0.070 120.134 120.300 -0.161 0.000 2.421 200 Y HA 0.463 5.007 4.550 -0.010 0.000 0.339 200 Y C -0.165 175.664 175.900 -0.117 0.000 0.996 200 Y CA -0.917 57.098 58.100 -0.141 0.000 1.046 200 Y CB 1.658 40.047 38.460 -0.118 0.000 1.226 200 Y HN 0.257 nan 8.280 nan 0.000 0.445 201 I N 5.098 125.686 120.570 0.029 0.000 2.315 201 I HA 0.507 4.672 4.170 -0.010 0.000 0.291 201 I C -0.407 175.854 176.117 0.240 0.000 1.006 201 I CA -0.945 60.380 61.300 0.040 0.000 1.265 201 I CB 0.837 38.754 38.000 -0.138 0.000 1.387 201 I HN 0.411 nan 8.210 nan 0.000 0.475 202 V N 4.870 124.905 119.914 0.202 0.000 2.914 202 V HA 0.756 4.870 4.120 -0.010 0.000 0.314 202 V C -2.858 173.361 176.094 0.208 0.000 1.084 202 V CA -2.347 60.075 62.300 0.203 0.000 0.963 202 V CB 2.084 33.840 31.823 -0.113 0.000 1.025 202 V HN 0.482 nan 8.190 nan 0.000 0.432 203 P HA 0.517 nan 4.420 nan 0.000 0.294 203 P C -1.284 175.948 177.300 -0.114 0.000 1.294 203 P CA -0.440 62.616 63.100 -0.075 0.000 0.827 203 P CB 1.896 33.592 31.700 -0.006 0.000 0.992 204 L N 5.066 126.112 121.223 -0.295 0.000 2.316 204 L HA 0.507 4.841 4.340 -0.010 0.000 0.280 204 L C -1.277 175.259 176.870 -0.558 0.000 1.006 204 L CA -0.480 54.074 54.840 -0.475 0.000 0.836 204 L CB 0.380 42.099 42.059 -0.567 0.000 1.221 204 L HN 0.423 nan 8.230 nan 0.000 0.418 205 c N 5.383 123.610 118.600 -0.622 0.000 2.802 205 c HA 0.834 5.398 4.570 -0.010 0.000 0.307 205 c C -0.216 173.356 174.090 -0.864 0.000 1.222 205 c CA -1.096 54.679 56.329 -0.924 0.000 1.580 205 c CB 1.309 42.937 42.510 -1.471 0.000 2.119 205 c HN 0.864 nan 8.230 nan 0.000 0.479 206 I N -2.092 117.952 120.570 -0.877 0.000 2.994 206 I HA 0.635 4.799 4.170 -0.010 0.000 0.306 206 I C -1.299 174.631 176.117 -0.312 0.000 1.195 206 I CA -0.733 60.301 61.300 -0.444 0.000 1.001 206 I CB 1.312 39.181 38.000 -0.217 0.000 1.244 206 I HN 0.359 nan 8.210 nan 0.000 0.437 207 F N 2.891 122.998 119.950 0.262 0.000 2.502 207 F HA 0.245 4.765 4.527 -0.010 0.000 0.371 207 F C 0.678 176.570 175.800 0.154 0.000 1.083 207 F CA 0.202 58.436 58.000 0.391 0.000 1.174 207 F CB -0.029 39.274 39.000 0.504 0.000 1.096 207 F HN 0.494 nan 8.300 nan 0.000 0.545 208 N N 2.998 121.871 118.700 0.288 0.000 2.589 208 N HA 0.578 5.313 4.740 -0.010 0.000 0.232 208 N C -0.296 175.156 175.510 -0.098 0.000 1.015 208 N CA 0.042 53.132 53.050 0.066 0.000 0.931 208 N CB 0.525 39.030 38.487 0.030 0.000 1.150 208 N HN 0.787 nan 8.380 nan 0.000 0.512 209 G N 1.490 110.055 108.800 -0.392 0.000 2.321 209 G HA2 0.086 4.040 3.960 -0.010 0.000 0.298 209 G HA3 0.086 4.040 3.960 -0.010 0.000 0.298 209 G C -1.671 172.783 174.900 -0.742 0.000 1.385 209 G CA -0.829 43.677 45.100 -0.989 0.000 0.856 209 G HN 0.195 nan 8.290 nan 0.000 0.584 210 K N 0.548 120.616 120.400 -0.553 0.000 2.273 210 K HA 0.333 4.647 4.320 -0.010 0.000 0.287 210 K C -1.190 175.539 176.600 0.215 0.000 1.089 210 K CA -0.336 55.917 56.287 -0.057 0.000 0.909 210 K CB 1.065 33.541 32.500 -0.040 0.000 1.123 210 K HN 0.373 nan 8.250 nan 0.000 0.473 211 F N 4.361 124.403 119.950 0.152 0.000 2.361 211 F HA 0.195 4.716 4.527 -0.010 0.000 0.364 211 F C -0.237 175.648 175.800 0.143 0.000 1.120 211 F CA -1.309 56.841 58.000 0.250 0.000 1.102 211 F CB 0.653 39.740 39.000 0.144 0.000 1.183 211 F HN 0.296 nan 8.300 nan 0.000 0.476 212 L N 6.072 127.224 121.223 -0.119 0.000 2.281 212 L HA 0.460 4.794 4.340 -0.010 0.000 0.285 212 L C -0.520 176.279 176.870 -0.119 0.000 1.074 212 L CA 0.339 54.992 54.840 -0.313 0.000 0.817 212 L CB 0.913 42.707 42.059 -0.441 0.000 1.168 212 L HN 0.548 nan 8.230 nan 0.000 0.434 213 S N 5.615 121.350 115.700 0.059 0.000 2.720 213 S HA 0.318 4.783 4.470 -0.010 0.000 0.278 213 S C -0.173 174.522 174.600 0.158 0.000 1.172 213 S CA -0.681 57.626 58.200 0.177 0.000 1.019 213 S CB 0.170 63.600 63.200 0.383 0.000 1.049 213 S HN 0.878 nan 8.310 nan 0.000 0.483 214 N N 3.973 122.713 118.700 0.067 0.000 2.688 214 N HA -0.266 4.468 4.740 -0.010 0.000 0.258 214 N C 0.468 175.987 175.510 0.015 0.000 1.016 214 N CA 1.577 54.656 53.050 0.048 0.000 0.747 214 N CB -1.078 37.463 38.487 0.090 0.000 0.895 214 N HN 1.568 nan 8.380 nan 0.000 0.543 215 T N -3.978 110.537 114.554 -0.065 0.000 7.013 215 T HA -0.271 4.073 4.350 -0.010 0.000 0.288 215 T C -0.122 174.496 174.700 -0.137 0.000 2.146 215 T CA 1.819 63.866 62.100 -0.089 0.000 3.498 215 T CB -1.265 67.596 68.868 -0.012 0.000 1.517 215 T HN 0.614 nan 8.240 nan 0.000 1.113 216 K N 0.649 120.954 120.400 -0.158 0.000 2.207 216 K HA 0.625 4.939 4.320 -0.010 0.000 0.255 216 K C -1.112 175.204 176.600 -0.473 0.000 0.941 216 K CA -0.805 55.336 56.287 -0.244 0.000 0.825 216 K CB 1.229 33.606 32.500 -0.205 0.000 1.119 216 K HN 0.257 nan 8.250 nan 0.000 0.430 217 Y N 1.749 121.882 120.300 -0.278 0.000 2.341 217 Y HA 0.231 4.775 4.550 -0.010 0.000 0.340 217 Y C -0.448 175.256 175.900 -0.327 0.000 0.997 217 Y CA -0.392 57.600 58.100 -0.181 0.000 1.149 217 Y CB 0.654 39.074 38.460 -0.067 0.000 1.171 217 Y HN 0.415 nan 8.280 nan 0.000 0.494 218 Y N 1.584 122.009 120.300 0.207 0.000 2.457 218 Y HA 0.351 4.895 4.550 -0.010 0.000 0.333 218 Y C -0.118 175.836 175.900 0.090 0.000 1.119 218 Y CA -1.139 57.017 58.100 0.093 0.000 1.143 218 Y CB 1.231 39.650 38.460 -0.070 0.000 1.230 218 Y HN 0.485 nan 8.280 nan 0.000 0.469 219 D N 1.879 122.413 120.400 0.222 0.000 2.454 219 D HA 0.057 4.692 4.640 -0.010 0.000 0.247 219 D C -1.155 175.189 176.300 0.073 0.000 1.129 219 D CA -0.448 53.618 54.000 0.111 0.000 0.877 219 D CB 1.381 42.228 40.800 0.079 0.000 1.082 219 D HN 0.538 nan 8.370 nan 0.000 0.537 220 D N 1.018 121.445 120.400 0.046 0.000 2.472 220 D HA 0.020 4.654 4.640 -0.010 0.000 0.237 220 D C -0.600 175.684 176.300 -0.027 0.000 1.141 220 D CA 0.606 54.602 54.000 -0.006 0.000 0.875 220 D CB 0.865 41.701 40.800 0.061 0.000 1.192 220 D HN 0.121 nan 8.370 nan 0.000 0.450 221 S N 2.298 117.957 115.700 -0.070 0.000 2.614 221 S HA 0.450 4.914 4.470 -0.010 0.000 0.288 221 S C -1.328 173.192 174.600 -0.133 0.000 1.137 221 S CA -0.744 57.404 58.200 -0.085 0.000 0.992 221 S CB 1.257 64.390 63.200 -0.111 0.000 1.026 221 S HN 0.418 nan 8.310 nan 0.000 0.486 222 Q N 3.383 123.134 119.800 -0.081 0.000 2.285 222 Q HA 0.577 4.911 4.340 -0.010 0.000 0.269 222 Q C -2.221 173.860 176.000 0.135 0.000 1.030 222 Q CA -0.487 55.271 55.803 -0.076 0.000 0.788 222 Q CB 0.962 29.603 28.738 -0.162 0.000 1.266 222 Q HN 0.684 nan 8.270 nan 0.000 0.438 223 Y N 2.422 122.696 120.300 -0.044 0.000 2.468 223 Y HA 0.551 5.095 4.550 -0.010 0.000 0.342 223 Y C -0.772 175.269 175.900 0.236 0.000 1.021 223 Y CA -1.215 56.906 58.100 0.035 0.000 1.079 223 Y CB 1.132 39.651 38.460 0.098 0.000 1.226 223 Y HN 0.496 nan 8.280 nan 0.000 0.460 224 Y N 2.184 122.743 120.300 0.431 0.000 2.446 224 Y HA 0.536 5.080 4.550 -0.010 0.000 0.338 224 Y C -0.820 175.450 175.900 0.617 0.000 1.055 224 Y CA -2.322 56.089 58.100 0.518 0.000 1.101 224 Y CB 1.682 40.434 38.460 0.487 0.000 1.221 224 Y HN 0.436 nan 8.280 nan 0.000 0.460 225 F N 3.543 123.821 119.950 0.546 0.000 2.579 225 F HA 0.378 4.899 4.527 -0.010 0.000 0.325 225 F C -0.770 175.129 175.800 0.166 0.000 1.162 225 F CA -1.209 56.978 58.000 0.311 0.000 0.946 225 F CB 1.066 40.185 39.000 0.198 0.000 1.211 225 F HN 0.464 nan 8.300 nan 0.000 0.447 226 N N 5.728 124.198 118.700 -0.383 0.000 2.401 226 N HA 0.094 4.828 4.740 -0.010 0.000 0.255 226 N C 0.655 175.444 175.510 -1.201 0.000 1.110 226 N CA 0.248 52.751 53.050 -0.912 0.000 0.949 226 N CB 1.005 39.149 38.487 -0.572 0.000 1.110 226 N HN 0.799 nan 8.380 nan 0.000 0.490 227 K N 1.845 121.624 120.400 -1.035 0.000 2.360 227 K HA -0.052 4.263 4.320 -0.010 0.000 0.201 227 K C 0.309 176.613 176.600 -0.494 0.000 1.046 227 K CA 1.044 56.845 56.287 -0.811 0.000 0.945 227 K CB 0.476 32.752 32.500 -0.374 0.000 0.750 227 K HN 0.564 nan 8.250 nan 0.000 0.464 228 D N -1.091 119.045 120.400 -0.441 0.000 2.470 228 D HA -0.039 4.595 4.640 -0.010 0.000 0.238 228 D C 1.738 177.915 176.300 -0.204 0.000 1.054 228 D CA 1.120 54.969 54.000 -0.252 0.000 0.896 228 D CB 0.501 41.182 40.800 -0.198 0.000 1.118 228 D HN 0.235 nan 8.370 nan 0.000 0.497 229 T N -2.118 112.289 114.554 -0.245 0.000 3.067 229 T HA 0.223 4.568 4.350 -0.010 0.000 0.261 229 T C 1.767 176.394 174.700 -0.121 0.000 1.110 229 T CA 1.051 63.065 62.100 -0.143 0.000 1.113 229 T CB 0.405 69.214 68.868 -0.098 0.000 0.917 229 T HN 0.175 nan 8.240 nan 0.000 0.499 230 G N 0.830 109.506 108.800 -0.208 0.000 2.162 230 G HA2 -0.234 3.721 3.960 -0.010 0.000 0.260 230 G HA3 -0.234 3.721 3.960 -0.010 0.000 0.260 230 G C 0.076 175.038 174.900 0.103 0.000 0.976 230 G CA 0.033 45.127 45.100 -0.010 0.000 0.655 230 G HN 0.728 nan 8.290 nan 0.000 0.533 231 V N 1.134 121.015 119.914 -0.055 0.000 2.555 231 V HA 0.515 4.630 4.120 -0.010 0.000 0.286 231 V C 0.711 176.772 176.094 -0.054 0.000 1.044 231 V CA -0.146 62.073 62.300 -0.135 0.000 1.026 231 V CB 1.333 32.973 31.823 -0.305 0.000 0.981 231 V HN 0.284 nan 8.190 nan 0.000 0.480 232 I N 5.810 126.319 120.570 -0.101 0.000 2.354 232 I HA 0.388 4.553 4.170 -0.010 0.000 0.292 232 I C -0.719 175.233 176.117 -0.275 0.000 0.989 232 I CA -0.035 61.249 61.300 -0.027 0.000 1.188 232 I CB 1.078 39.019 38.000 -0.098 0.000 1.342 232 I HN 0.462 nan 8.210 nan 0.000 0.457 233 Y N 4.735 125.082 120.300 0.080 0.000 2.334 233 Y HA 0.750 5.294 4.550 -0.009 0.000 0.336 233 Y C 0.641 176.480 175.900 -0.103 0.000 0.960 233 Y CA -0.848 57.256 58.100 0.006 0.000 1.164 233 Y CB 1.746 40.257 38.460 0.086 0.000 1.155 233 Y HN 0.608 nan 8.280 nan 0.000 0.478 234 G N 3.040 111.788 108.800 -0.088 0.000 2.619 234 G HA2 0.782 4.736 3.960 -0.010 0.000 0.296 234 G HA3 0.782 4.736 3.960 -0.010 0.000 0.296 234 G C -1.922 172.920 174.900 -0.097 0.000 1.334 234 G CA -0.921 44.106 45.100 -0.121 0.000 0.934 234 G HN 0.502 nan 8.290 nan 0.000 0.476 235 L N 1.184 122.370 121.223 -0.061 0.000 2.409 235 L HA 0.458 4.792 4.340 -0.010 0.000 0.272 235 L C -1.147 175.698 176.870 -0.042 0.000 0.980 235 L CA -1.022 53.738 54.840 -0.134 0.000 0.826 235 L CB 2.488 44.355 42.059 -0.320 0.000 1.268 235 L HN 0.360 nan 8.230 nan 0.000 0.407 236 N N 0.735 119.418 118.700 -0.028 0.000 2.269 236 N HA 0.305 5.040 4.740 -0.010 0.000 0.304 236 N C -0.631 174.859 175.510 -0.033 0.000 1.072 236 N CA -0.306 52.742 53.050 -0.004 0.000 0.802 236 N CB 2.256 40.766 38.487 0.038 0.000 1.348 236 N HN 0.414 nan 8.380 nan 0.000 0.484 237 S N -0.239 115.447 115.700 -0.024 0.000 2.549 237 S HA 0.187 4.652 4.470 -0.010 0.000 0.283 237 S C 0.992 175.578 174.600 -0.023 0.000 1.320 237 S CA 0.255 58.439 58.200 -0.027 0.000 1.058 237 S CB 0.074 63.268 63.200 -0.010 0.000 0.882 237 S HN 0.692 nan 8.310 nan 0.000 0.498 238 T N 0.860 115.396 114.554 -0.031 0.000 2.993 238 T HA 0.293 4.638 4.350 -0.010 0.000 0.260 238 T C 0.213 174.892 174.700 -0.034 0.000 0.939 238 T CA -0.415 61.670 62.100 -0.025 0.000 0.886 238 T CB -0.115 68.744 68.868 -0.015 0.000 1.209 238 T HN 0.528 nan 8.240 nan 0.000 0.518 239 E N 2.571 122.743 120.200 -0.046 0.000 2.437 239 E HA 0.122 4.466 4.350 -0.010 0.000 0.263 239 E C 1.104 177.655 176.600 -0.082 0.000 1.030 239 E CA 0.803 57.170 56.400 -0.054 0.000 0.934 239 E CB 1.461 31.124 29.700 -0.062 0.000 0.943 239 E HN 0.606 nan 8.360 nan 0.000 0.444 240 T N -0.949 113.569 114.554 -0.060 0.000 3.015 240 T HA 0.119 4.463 4.350 -0.010 0.000 0.250 240 T C 1.391 176.051 174.700 -0.068 0.000 1.057 240 T CA -0.277 61.780 62.100 -0.071 0.000 1.066 240 T CB -0.240 68.597 68.868 -0.053 0.000 0.959 240 T HN 0.513 nan 8.240 nan 0.000 0.488 241 I N 2.097 122.652 120.570 -0.025 0.000 2.813 241 I HA 0.285 4.449 4.170 -0.010 0.000 0.287 241 I C 1.212 177.376 176.117 0.077 0.000 1.196 241 I CA -0.091 61.234 61.300 0.043 0.000 1.421 241 I CB 0.712 38.782 38.000 0.117 0.000 1.365 241 I HN 0.130 nan 8.210 nan 0.000 0.591 242 T N 0.458 115.099 114.554 0.146 0.000 3.054 242 T HA 0.204 4.549 4.350 -0.010 0.000 0.255 242 T C 0.599 175.529 174.700 0.382 0.000 1.035 242 T CA 0.176 62.426 62.100 0.250 0.000 0.941 242 T CB -0.020 68.932 68.868 0.140 0.000 1.026 242 T HN 0.855 nan 8.240 nan 0.000 0.533 243 T N -0.807 113.945 114.554 0.330 0.000 2.821 243 T HA 0.512 4.856 4.350 -0.010 0.000 0.306 243 T C 0.499 175.302 174.700 0.172 0.000 1.313 243 T CA 0.478 62.680 62.100 0.171 0.000 1.012 243 T CB 1.009 69.909 68.868 0.053 0.000 1.298 243 T HN 0.781 nan 8.240 nan 0.000 0.502 244 G N 1.526 110.335 108.800 0.016 0.000 2.153 244 G HA2 -0.187 3.768 3.960 -0.010 0.000 0.252 244 G HA3 -0.187 3.768 3.960 -0.010 0.000 0.252 244 G C -0.031 174.962 174.900 0.154 0.000 0.994 244 G CA 0.846 45.982 45.100 0.060 0.000 0.698 244 G HN 1.205 nan 8.290 nan 0.000 0.521 245 F N -0.860 119.164 119.950 0.122 0.000 2.518 245 F HA 0.943 5.465 4.527 -0.007 0.000 0.338 245 F C 0.033 175.995 175.800 0.269 0.000 1.065 245 F CA -1.277 56.828 58.000 0.176 0.000 1.012 245 F CB 1.481 40.587 39.000 0.178 0.000 1.297 245 F HN 0.046 nan 8.300 nan 0.000 0.489 246 D N -0.736 120.029 120.400 0.608 0.000 2.946 246 D HA 0.217 4.851 4.640 -0.010 0.000 0.337 246 D C -1.861 174.812 176.300 0.622 0.000 1.332 246 D CA -0.441 53.919 54.000 0.600 0.000 0.935 246 D CB 1.922 42.993 40.800 0.451 0.000 1.440 246 D HN 0.436 nan 8.370 nan 0.000 0.540 247 F N 2.549 122.603 119.950 0.173 0.000 2.405 247 F HA 0.341 4.863 4.527 -0.009 0.000 0.358 247 F C 0.351 175.923 175.800 -0.380 0.000 1.151 247 F CA -0.331 57.503 58.000 -0.277 0.000 1.161 247 F CB -0.501 38.349 39.000 -0.251 0.000 1.245 247 F HN 0.036 nan 8.300 nan 0.000 0.545 248 N N 5.396 123.859 118.700 -0.395 0.000 2.444 248 N HA 0.307 5.041 4.740 -0.010 0.000 0.271 248 N C -1.129 174.042 175.510 -0.564 0.000 1.069 248 N CA -0.434 52.387 53.050 -0.383 0.000 0.965 248 N CB 0.904 39.269 38.487 -0.205 0.000 1.092 248 N HN 0.357 nan 8.380 nan 0.000 0.476 249 c N 1.368 119.703 118.600 -0.442 0.000 2.456 249 c HA 0.417 4.982 4.570 -0.010 0.000 0.325 249 c C 0.030 173.975 174.090 -0.241 0.000 1.217 249 c CA -0.687 55.349 56.329 -0.487 0.000 1.687 249 c CB 0.510 42.700 42.510 -0.533 0.000 2.270 249 c HN 0.711 nan 8.230 nan 0.000 0.499 250 H N -0.068 118.647 119.070 -0.592 0.000 2.529 250 H HA 0.407 4.957 4.556 -0.010 0.000 0.348 250 H C -1.475 173.448 175.328 -0.676 0.000 1.152 250 H CA -0.425 55.364 56.048 -0.432 0.000 1.202 250 H CB 1.700 31.317 29.762 -0.242 0.000 1.562 250 H HN 0.604 nan 8.280 nan 0.000 0.515 251 Y N 2.261 122.592 120.300 0.051 0.000 2.388 251 Y HA 0.228 4.772 4.550 -0.010 0.000 0.328 251 Y C -0.221 175.652 175.900 -0.045 0.000 0.963 251 Y CA -0.627 57.477 58.100 0.007 0.000 1.240 251 Y CB 0.772 39.211 38.460 -0.036 0.000 1.118 251 Y HN 0.243 nan 8.280 nan 0.000 0.484 252 L N 3.986 125.223 121.223 0.025 0.000 2.350 252 L HA 0.520 4.854 4.340 -0.010 0.000 0.275 252 L C -0.393 176.452 176.870 -0.040 0.000 1.099 252 L CA -1.096 53.712 54.840 -0.054 0.000 0.808 252 L CB 1.054 42.998 42.059 -0.192 0.000 1.149 252 L HN 0.269 nan 8.230 nan 0.000 0.442 253 V N 5.193 125.082 119.914 -0.041 0.000 2.311 253 V HA 0.403 4.517 4.120 -0.010 0.000 0.275 253 V C 0.164 176.266 176.094 0.013 0.000 1.022 253 V CA -0.250 62.038 62.300 -0.019 0.000 0.830 253 V CB 1.150 32.961 31.823 -0.020 0.000 1.012 253 V HN 0.512 nan 8.190 nan 0.000 0.452 254 L N 7.268 128.516 121.223 0.040 0.000 2.319 254 L HA 0.682 5.017 4.340 -0.010 0.000 0.267 254 L C -2.312 174.695 176.870 0.227 0.000 1.011 254 L CA -1.930 52.966 54.840 0.092 0.000 0.818 254 L CB 3.044 45.066 42.059 -0.060 0.000 1.316 254 L HN 0.369 nan 8.230 nan 0.000 0.432 255 P HA 0.195 nan 4.420 nan 0.000 0.280 255 P C -0.764 176.696 177.300 0.265 0.000 1.272 255 P CA -0.531 62.725 63.100 0.260 0.000 0.819 255 P CB 1.147 32.950 31.700 0.172 0.000 1.122 256 S N -0.737 115.137 115.700 0.290 0.000 2.558 256 S HA 0.489 4.954 4.470 -0.010 0.000 0.288 256 S C 0.738 175.335 174.600 -0.005 0.000 1.318 256 S CA 0.994 59.251 58.200 0.094 0.000 1.056 256 S CB -0.421 62.862 63.200 0.139 0.000 0.853 256 S HN 0.948 nan 8.310 nan 0.000 0.505 257 G N 1.992 110.728 108.800 -0.106 0.000 2.333 257 G HA2 0.257 4.211 3.960 -0.010 0.000 0.288 257 G HA3 0.257 4.211 3.960 -0.010 0.000 0.288 257 G C -1.789 173.063 174.900 -0.080 0.000 1.286 257 G CA -0.908 44.118 45.100 -0.124 0.000 0.865 257 G HN 0.558 nan 8.290 nan 0.000 0.506 258 N N -0.406 118.180 118.700 -0.191 0.000 2.417 258 N HA 0.708 5.443 4.740 -0.010 0.000 0.274 258 N C -1.531 173.697 175.510 -0.470 0.000 0.987 258 N CA -0.395 52.598 53.050 -0.094 0.000 0.912 258 N CB 0.926 39.403 38.487 -0.017 0.000 1.177 258 N HN 0.441 nan 8.380 nan 0.000 0.490 259 Y N 1.523 121.521 120.300 -0.504 0.000 2.562 259 Y HA 0.544 5.088 4.550 -0.009 0.000 0.343 259 Y C -0.133 175.483 175.900 -0.473 0.000 1.025 259 Y CA -1.048 56.639 58.100 -0.688 0.000 1.082 259 Y CB 1.750 39.291 38.460 -1.531 0.000 1.264 259 Y HN 0.171 nan 8.280 nan 0.000 0.478 260 L N 2.165 123.407 121.223 0.031 0.000 2.329 260 L HA 0.785 5.119 4.340 -0.010 0.000 0.279 260 L C -0.388 176.743 176.870 0.436 0.000 1.014 260 L CA -1.121 53.860 54.840 0.236 0.000 0.814 260 L CB 1.689 43.945 42.059 0.328 0.000 1.257 260 L HN 0.703 nan 8.230 nan 0.000 0.424 261 A N 4.940 128.047 122.820 0.477 0.000 2.249 261 A HA 0.727 5.041 4.320 -0.010 0.000 0.314 261 A C -0.482 177.317 177.584 0.358 0.000 1.290 261 A CA -0.302 52.056 52.037 0.535 0.000 0.893 261 A CB -0.012 19.215 19.000 0.379 0.000 1.165 261 A HN 0.660 nan 8.150 nan 0.000 0.530 262 I N 2.412 123.180 120.570 0.330 0.000 2.382 262 I HA 0.243 4.407 4.170 -0.010 0.000 0.285 262 I C 0.424 176.551 176.117 0.017 0.000 1.007 262 I CA -0.191 61.209 61.300 0.165 0.000 1.142 262 I CB 1.848 39.935 38.000 0.144 0.000 1.289 262 I HN 0.533 nan 8.210 nan 0.000 0.453 263 S N 4.631 120.338 115.700 0.011 0.000 2.480 263 S HA 0.372 4.836 4.470 -0.010 0.000 0.286 263 S C 0.629 175.139 174.600 -0.150 0.000 1.180 263 S CA -0.541 57.615 58.200 -0.073 0.000 1.075 263 S CB 0.592 63.789 63.200 -0.004 0.000 0.996 263 S HN 0.602 nan 8.310 nan 0.000 0.487 264 N N 2.903 121.457 118.700 -0.244 0.000 2.197 264 N HA 0.202 4.936 4.740 -0.010 0.000 0.201 264 N C -0.345 175.052 175.510 -0.188 0.000 1.148 264 N CA 0.097 53.007 53.050 -0.232 0.000 0.883 264 N CB 0.830 39.122 38.487 -0.325 0.000 1.012 264 N HN 0.777 nan 8.380 nan 0.000 0.507 265 E N -0.025 120.036 120.200 -0.232 0.000 2.401 265 E HA 0.225 4.569 4.350 -0.010 0.000 0.283 265 E C -0.907 175.494 176.600 -0.332 0.000 1.053 265 E CA -0.582 55.663 56.400 -0.258 0.000 0.842 265 E CB 0.951 30.616 29.700 -0.058 0.000 1.222 265 E HN -0.177 nan 8.360 nan 0.000 0.429 266 L N 0.739 121.660 121.223 -0.504 0.000 7.544 266 L HA -0.268 4.067 4.340 -0.010 0.000 0.055 266 L C -1.274 175.357 176.870 -0.398 0.000 1.403 266 L CA 1.363 55.835 54.840 -0.613 0.000 1.513 266 L CB -0.950 40.802 42.059 -0.512 0.000 2.856 266 L HN 0.607 nan 8.230 nan 0.000 1.159 267 L N 0.650 121.720 121.223 -0.256 0.000 2.326 267 L HA 0.451 4.785 4.340 -0.010 0.000 0.278 267 L C -0.115 176.782 176.870 0.045 0.000 1.092 267 L CA 0.166 55.009 54.840 0.004 0.000 0.810 267 L CB 0.782 42.888 42.059 0.079 0.000 1.153 267 L HN 0.468 nan 8.230 nan 0.000 0.439 268 L N 3.472 124.741 121.223 0.077 0.000 2.499 268 L HA 0.352 4.686 4.340 -0.010 0.000 0.273 268 L C 0.271 177.129 176.870 -0.019 0.000 1.195 268 L CA 0.665 55.526 54.840 0.035 0.000 0.882 268 L CB 0.288 42.377 42.059 0.051 0.000 1.133 268 L HN 0.836 nan 8.230 nan 0.000 0.483 269 T N 2.930 117.457 114.554 -0.046 0.000 2.876 269 T HA 0.712 5.056 4.350 -0.010 0.000 0.289 269 T C -0.715 173.912 174.700 -0.122 0.000 1.014 269 T CA -0.725 61.291 62.100 -0.141 0.000 0.986 269 T CB 1.572 70.352 68.868 -0.147 0.000 1.021 269 T HN 0.746 nan 8.240 nan 0.000 0.458 270 V N 2.915 122.646 119.914 -0.305 0.000 2.851 270 V HA 0.642 4.757 4.120 -0.010 0.000 0.307 270 V C -2.971 172.763 176.094 -0.600 0.000 1.129 270 V CA -2.400 59.608 62.300 -0.488 0.000 0.932 270 V CB 2.539 33.994 31.823 -0.613 0.000 1.024 270 V HN 0.822 nan 8.190 nan 0.000 0.426 271 P HA 0.280 nan 4.420 nan 0.000 0.269 271 P C 0.321 177.352 177.300 -0.447 0.000 1.209 271 P CA 0.355 63.076 63.100 -0.632 0.000 0.776 271 P CB 0.776 31.985 31.700 -0.818 0.000 0.876 272 T N -1.329 113.025 114.554 -0.333 0.000 2.958 272 T HA 0.289 4.634 4.350 -0.010 0.000 0.256 272 T C 0.318 174.888 174.700 -0.217 0.000 0.983 272 T CA 0.097 62.089 62.100 -0.180 0.000 0.924 272 T CB 0.164 68.948 68.868 -0.139 0.000 1.136 272 T HN 0.211 nan 8.240 nan 0.000 0.506 273 K N 0.502 120.710 120.400 -0.320 0.000 2.469 273 K HA 0.813 5.128 4.320 -0.010 0.000 0.254 273 K C -1.556 174.911 176.600 -0.222 0.000 0.939 273 K CA -0.874 55.264 56.287 -0.249 0.000 0.812 273 K CB 2.637 34.962 32.500 -0.292 0.000 1.301 273 K HN 0.250 nan 8.250 nan 0.000 0.433 274 A N 2.210 125.045 122.820 0.026 0.000 2.454 274 A HA 0.605 4.919 4.320 -0.010 0.000 0.302 274 A C -0.880 176.813 177.584 0.182 0.000 1.079 274 A CA -0.788 51.347 52.037 0.162 0.000 0.731 274 A CB 0.799 19.898 19.000 0.164 0.000 1.299 274 A HN 0.558 nan 8.150 nan 0.000 0.413 275 I N 1.150 121.819 120.570 0.164 0.000 2.452 275 I HA 0.101 4.265 4.170 -0.010 0.000 0.287 275 I C 0.284 176.285 176.117 -0.193 0.000 1.079 275 I CA 0.050 61.226 61.300 -0.207 0.000 1.387 275 I CB 0.515 38.331 38.000 -0.307 0.000 1.404 275 I HN 0.637 nan 8.210 nan 0.000 0.522 276 c N 8.713 127.163 118.600 -0.249 0.000 2.246 276 c HA 0.504 5.069 4.570 -0.010 0.000 0.329 276 c C 0.157 174.021 174.090 -0.376 0.000 1.221 276 c CA -0.603 55.537 56.329 -0.315 0.000 1.697 276 c CB -1.102 41.294 42.510 -0.189 0.000 2.312 276 c HN 0.609 nan 8.230 nan 0.000 0.509 277 L N 7.632 128.534 121.223 -0.535 0.000 2.282 277 L HA 0.572 4.906 4.340 -0.010 0.000 0.288 277 L C 0.025 176.498 176.870 -0.661 0.000 1.033 277 L CA -0.025 54.435 54.840 -0.634 0.000 0.807 277 L CB 0.741 42.232 42.059 -0.947 0.000 1.209 277 L HN 0.677 nan 8.230 nan 0.000 0.423 278 N N 2.677 121.163 118.700 -0.357 0.000 2.357 278 N HA 0.375 5.110 4.740 -0.010 0.000 0.284 278 N C -1.370 174.215 175.510 0.126 0.000 1.236 278 N CA -0.852 52.115 53.050 -0.139 0.000 0.774 278 N CB 2.566 40.985 38.487 -0.113 0.000 1.534 278 N HN 0.391 nan 8.380 nan 0.000 0.478 279 K N 0.579 121.080 120.400 0.169 0.000 5.422 279 K HA -0.198 4.117 4.320 -0.010 0.000 0.441 279 K C -0.517 176.191 176.600 0.181 0.000 1.132 279 K CA 0.203 56.577 56.287 0.145 0.000 1.304 279 K CB -0.491 32.049 32.500 0.067 0.000 1.710 279 K HN 0.508 nan 8.250 nan 0.000 0.405 280 R N 3.001 123.575 120.500 0.123 0.000 2.585 280 R HA 0.046 4.381 4.340 -0.010 0.000 0.275 280 R C 0.131 176.370 176.300 -0.101 0.000 1.018 280 R CA 0.780 56.785 56.100 -0.158 0.000 1.072 280 R CB 0.565 30.785 30.300 -0.134 0.000 0.953 280 R HN 0.501 nan 8.270 nan 0.000 0.419 281 K N 1.761 122.068 120.400 -0.155 0.000 2.444 281 K HA 0.375 4.689 4.320 -0.010 0.000 0.252 281 K C -1.149 175.428 176.600 -0.039 0.000 0.993 281 K CA -1.087 55.163 56.287 -0.062 0.000 0.847 281 K CB 1.163 33.640 32.500 -0.037 0.000 1.340 281 K HN 0.296 nan 8.250 nan 0.000 0.446 282 D N 1.333 121.747 120.400 0.023 0.000 2.488 282 D HA -0.022 4.612 4.640 -0.010 0.000 0.238 282 D C -0.417 175.948 176.300 0.108 0.000 1.138 282 D CA 0.209 54.261 54.000 0.086 0.000 0.873 282 D CB 0.128 41.000 40.800 0.120 0.000 1.183 282 D HN 0.388 nan 8.370 nan 0.000 0.458 283 F N 1.996 121.952 119.950 0.010 0.000 2.593 283 F HA -0.007 4.514 4.527 -0.009 0.000 0.393 283 F C 0.274 176.080 175.800 0.009 0.000 1.037 283 F CA 0.610 58.611 58.000 0.001 0.000 1.195 283 F CB 0.176 39.190 39.000 0.022 0.000 1.034 283 F HN 0.007 nan 8.300 nan 0.000 0.552 284 T N 7.887 122.073 114.554 -0.613 0.000 3.186 284 T HA 0.254 4.598 4.350 -0.010 0.000 0.320 284 T C -2.711 171.536 174.700 -0.756 0.000 0.955 284 T CA -1.133 60.594 62.100 -0.621 0.000 1.030 284 T CB 1.433 70.050 68.868 -0.418 0.000 1.013 284 T HN 0.228 nan 8.240 nan 0.000 0.454 285 P HA 0.154 nan 4.420 nan 0.000 0.266 285 P C 0.285 177.335 177.300 -0.417 0.000 1.195 285 P CA -0.477 62.251 63.100 -0.621 0.000 0.768 285 P CB 0.397 31.674 31.700 -0.705 0.000 0.838 286 V N 1.046 120.809 119.914 -0.253 0.000 3.083 286 V HA 0.372 4.486 4.120 -0.010 0.000 0.306 286 V C -0.199 175.877 176.094 -0.030 0.000 1.077 286 V CA -0.394 61.881 62.300 -0.042 0.000 1.073 286 V CB 0.499 32.438 31.823 0.194 0.000 1.081 286 V HN 0.401 nan 8.190 nan 0.000 0.474 287 Q N 1.626 121.477 119.800 0.085 0.000 2.331 287 Q HA 0.750 5.084 4.340 -0.010 0.000 0.267 287 Q C -1.433 174.636 176.000 0.116 0.000 1.006 287 Q CA -0.654 55.216 55.803 0.112 0.000 0.818 287 Q CB 2.451 31.253 28.738 0.108 0.000 1.276 287 Q HN 0.724 nan 8.270 nan 0.000 0.450 288 V N 2.836 122.763 119.914 0.021 0.000 2.531 288 V HA 0.405 4.519 4.120 -0.010 0.000 0.301 288 V C -0.572 175.435 176.094 -0.146 0.000 1.034 288 V CA -0.790 61.498 62.300 -0.021 0.000 0.865 288 V CB 2.006 33.691 31.823 -0.228 0.000 0.995 288 V HN 0.526 nan 8.190 nan 0.000 0.424 289 V N 3.038 122.915 119.914 -0.062 0.000 2.394 289 V HA 0.319 4.433 4.120 -0.010 0.000 0.282 289 V C 0.081 176.151 176.094 -0.040 0.000 1.031 289 V CA -0.672 61.534 62.300 -0.158 0.000 0.881 289 V CB 1.728 33.451 31.823 -0.167 0.000 0.982 289 V HN 0.952 nan 8.190 nan 0.000 0.451 290 D N 3.168 123.443 120.400 -0.208 0.000 2.531 290 D HA -0.032 4.603 4.640 -0.010 0.000 0.239 290 D C 0.150 176.507 176.300 0.095 0.000 1.144 290 D CA 0.866 54.922 54.000 0.092 0.000 0.869 290 D CB 0.811 41.754 40.800 0.238 0.000 1.160 290 D HN 0.602 nan 8.370 nan 0.000 0.484 291 S N 3.723 119.434 115.700 0.019 0.000 2.601 291 S HA 0.483 4.947 4.470 -0.010 0.000 0.312 291 S C -0.680 173.738 174.600 -0.304 0.000 1.107 291 S CA -0.877 57.205 58.200 -0.198 0.000 1.129 291 S CB -0.009 63.060 63.200 -0.219 0.000 0.982 291 S HN 0.518 nan 8.310 nan 0.000 0.469 292 R N 2.533 122.786 120.500 -0.412 0.000 2.808 292 R HA 0.585 4.919 4.340 -0.010 0.000 0.272 292 R C -1.251 174.736 176.300 -0.523 0.000 0.995 292 R CA -1.137 54.735 56.100 -0.379 0.000 0.917 292 R CB 0.741 30.998 30.300 -0.072 0.000 1.217 292 R HN 0.450 nan 8.270 nan 0.000 0.471 293 W N 1.116 122.260 121.300 -0.261 0.000 2.215 293 W HA 0.229 4.886 4.660 -0.004 0.000 0.342 293 W C 1.054 177.478 176.519 -0.158 0.000 1.237 293 W CA -0.497 56.654 57.345 -0.324 0.000 1.283 293 W CB 0.428 29.700 29.460 -0.313 0.000 1.131 293 W HN 0.525 nan 8.180 nan 0.000 0.606 294 N N 1.487 120.300 118.700 0.189 0.000 2.292 294 N HA -0.166 4.569 4.740 -0.010 0.000 0.242 294 N C 0.487 176.086 175.510 0.148 0.000 1.243 294 N CA 0.648 53.827 53.050 0.214 0.000 0.851 294 N CB 0.338 38.935 38.487 0.183 0.000 1.093 294 N HN 0.619 nan 8.380 nan 0.000 0.450 295 N N 1.840 120.621 118.700 0.136 0.000 2.519 295 N HA -0.132 4.602 4.740 -0.010 0.000 0.186 295 N C 1.156 176.706 175.510 0.067 0.000 1.062 295 N CA 0.705 53.819 53.050 0.106 0.000 0.910 295 N CB -0.015 38.530 38.487 0.097 0.000 0.958 295 N HN 0.612 nan 8.380 nan 0.000 0.445 296 A N 0.826 123.668 122.820 0.038 0.000 2.168 296 A HA 0.019 4.333 4.320 -0.010 0.000 0.215 296 A C 0.877 178.441 177.584 -0.033 0.000 1.152 296 A CA 0.669 52.707 52.037 0.001 0.000 0.716 296 A CB 0.174 19.163 19.000 -0.018 0.000 0.794 296 A HN 0.184 nan 8.150 nan 0.000 0.465 297 R N -0.720 119.747 120.500 -0.055 0.000 2.778 297 R HA 0.425 4.759 4.340 -0.010 0.000 0.277 297 R C -0.480 175.868 176.300 0.081 0.000 0.977 297 R CA -0.623 55.414 56.100 -0.105 0.000 0.950 297 R CB 1.138 31.059 30.300 -0.632 0.000 1.165 297 R HN 0.340 nan 8.270 nan 0.000 0.474 298 Q N 1.526 121.413 119.800 0.144 0.000 2.307 298 Q HA 0.194 4.528 4.340 -0.010 0.000 0.259 298 Q C -0.738 175.433 176.000 0.284 0.000 0.998 298 Q CA 0.097 56.013 55.803 0.187 0.000 0.923 298 Q CB 0.911 29.740 28.738 0.153 0.000 1.196 298 Q HN 0.578 nan 8.270 nan 0.000 0.416 299 S N 2.784 118.618 115.700 0.223 0.000 2.713 299 S HA 0.511 4.975 4.470 -0.010 0.000 0.296 299 S C -0.864 173.811 174.600 0.125 0.000 1.114 299 S CA -0.722 57.580 58.200 0.170 0.000 0.997 299 S CB 0.943 64.198 63.200 0.091 0.000 1.249 299 S HN 0.835 nan 8.310 nan 0.000 0.534 300 D N -1.483 118.970 120.400 0.089 0.000 2.596 300 D HA 0.357 4.991 4.640 -0.010 0.000 0.262 300 D C -0.769 175.568 176.300 0.061 0.000 1.210 300 D CA -0.801 53.248 54.000 0.081 0.000 0.873 300 D CB 0.438 41.294 40.800 0.092 0.000 1.408 300 D HN 0.372 nan 8.370 nan 0.000 0.441 301 N N 0.680 119.406 118.700 0.044 0.000 2.275 301 N HA 0.041 4.776 4.740 -0.010 0.000 0.236 301 N C 0.463 175.954 175.510 -0.032 0.000 1.154 301 N CA -0.362 52.694 53.050 0.009 0.000 0.866 301 N CB 0.061 38.545 38.487 -0.005 0.000 1.093 301 N HN 0.360 nan 8.380 nan 0.000 0.515 302 M N 0.561 120.160 119.600 -0.002 0.000 2.175 302 M HA -0.071 4.403 4.480 -0.010 0.000 0.264 302 M C 1.737 178.020 176.300 -0.028 0.000 1.063 302 M CA 1.651 56.947 55.300 -0.007 0.000 1.119 302 M CB -1.212 31.402 32.600 0.024 0.000 1.377 302 M HN 0.455 nan 8.290 nan 0.000 0.415 303 T N -1.493 113.036 114.554 -0.042 0.000 2.951 303 T HA 0.063 4.407 4.350 -0.010 0.000 0.268 303 T C 1.905 176.591 174.700 -0.023 0.000 1.073 303 T CA 1.157 63.270 62.100 0.021 0.000 1.134 303 T CB -0.425 68.450 68.868 0.011 0.000 0.884 303 T HN 0.292 nan 8.240 nan 0.000 0.479 304 A N 1.332 123.963 122.820 -0.314 0.000 1.873 304 A HA 0.094 4.409 4.320 -0.010 0.000 0.215 304 A C 2.613 179.950 177.584 -0.412 0.000 1.186 304 A CA 1.520 53.027 52.037 -0.883 0.000 0.616 304 A CB -1.105 17.371 19.000 -0.873 0.000 0.823 304 A HN 0.403 nan 8.150 nan 0.000 0.442 305 V N -0.098 119.696 119.914 -0.200 0.000 2.407 305 V HA -0.247 3.867 4.120 -0.010 0.000 0.248 305 V C 2.958 179.034 176.094 -0.029 0.000 1.055 305 V CA 1.920 64.162 62.300 -0.097 0.000 1.049 305 V CB -1.116 30.678 31.823 -0.048 0.000 0.662 305 V HN 0.608 nan 8.190 nan 0.000 0.455 306 A N -1.810 121.025 122.820 0.025 0.000 2.066 306 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 306 A C 1.524 179.298 177.584 0.317 0.000 1.157 306 A CA 1.039 53.161 52.037 0.143 0.000 0.670 306 A CB -0.480 18.560 19.000 0.066 0.000 0.804 306 A HN 0.580 nan 8.150 nan 0.000 0.453 307 c N 1.994 120.681 118.600 0.145 0.000 2.176 307 c HA 0.593 5.157 4.570 -0.010 0.000 0.329 307 c C -0.630 173.333 174.090 -0.213 0.000 1.113 307 c CA -0.759 55.576 56.329 0.010 0.000 1.562 307 c CB -1.074 41.431 42.510 -0.007 0.000 2.040 307 c HN 0.534 nan 8.230 nan 0.000 0.460 308 Q N 5.981 125.469 119.800 -0.519 0.000 2.423 308 Q HA 0.574 4.908 4.340 -0.010 0.000 0.278 308 Q C -2.589 172.918 176.000 -0.822 0.000 1.097 308 Q CA -1.983 53.508 55.803 -0.519 0.000 0.809 308 Q CB 2.290 30.864 28.738 -0.272 0.000 1.391 308 Q HN 0.500 nan 8.270 nan 0.000 0.428 309 P HA 0.129 nan 4.420 nan 0.000 0.272 309 P C -1.971 175.067 177.300 -0.437 0.000 1.230 309 P CA -0.958 61.787 63.100 -0.591 0.000 0.788 309 P CB 0.365 31.507 31.700 -0.929 0.000 0.949 310 P HA 0.018 nan 4.420 nan 0.000 0.255 310 P C 0.666 177.995 177.300 0.049 0.000 1.248 310 P CA 0.628 63.656 63.100 -0.120 0.000 0.807 310 P CB -0.279 31.462 31.700 0.067 0.000 1.150 311 Y N -2.105 118.225 120.300 0.049 0.000 2.462 311 Y HA 0.473 5.017 4.550 -0.010 0.000 0.261 311 Y C 0.625 176.373 175.900 -0.252 0.000 1.146 311 Y CA -1.132 56.968 58.100 -0.000 0.000 1.283 311 Y CB -0.755 37.769 38.460 0.107 0.000 1.090 311 Y HN -0.093 nan 8.280 nan 0.000 0.526 312 c N 1.118 119.343 118.600 -0.625 0.000 2.891 312 c HA 0.570 5.134 4.570 -0.010 0.000 0.342 312 c C -1.701 172.104 174.090 -0.473 0.000 1.126 312 c CA -1.083 54.942 56.329 -0.506 0.000 1.322 312 c CB 0.051 42.316 42.510 -0.410 0.000 1.763 312 c HN 0.291 nan 8.230 nan 0.000 0.491 313 Y N 3.819 124.084 120.300 -0.059 0.000 2.328 313 Y HA 0.572 5.116 4.550 -0.010 0.000 0.337 313 Y C -0.136 175.794 175.900 0.051 0.000 1.008 313 Y CA -0.802 57.309 58.100 0.019 0.000 1.129 313 Y CB 0.783 39.280 38.460 0.062 0.000 1.185 313 Y HN 0.642 nan 8.280 nan 0.000 0.476 314 F N 5.197 125.191 119.950 0.075 0.000 2.410 314 F HA 0.608 5.129 4.527 -0.010 0.000 0.349 314 F C -0.425 175.395 175.800 0.034 0.000 1.117 314 F CA -0.862 57.149 58.000 0.019 0.000 1.104 314 F CB 0.535 39.531 39.000 -0.006 0.000 1.122 314 F HN 0.356 nan 8.300 nan 0.000 0.483 315 R N 4.148 124.321 120.500 -0.544 0.000 2.599 315 R HA 0.421 4.755 4.340 -0.010 0.000 0.295 315 R C -1.361 174.586 176.300 -0.588 0.000 0.963 315 R CA -1.056 54.789 56.100 -0.424 0.000 0.883 315 R CB 1.528 31.669 30.300 -0.266 0.000 1.171 315 R HN 0.654 nan 8.270 nan 0.000 0.450 316 N N -0.091 118.407 118.700 -0.335 0.000 2.277 316 N HA 0.196 4.931 4.740 -0.010 0.000 0.286 316 N C -0.993 174.330 175.510 -0.310 0.000 1.140 316 N CA -0.348 52.571 53.050 -0.218 0.000 0.799 316 N CB 1.907 40.400 38.487 0.011 0.000 1.596 316 N HN 0.589 nan 8.380 nan 0.000 0.473 317 S N -0.000 115.372 115.700 -0.546 0.000 2.645 317 S HA 0.276 4.741 4.470 -0.010 0.000 0.266 317 S C 0.987 175.459 174.600 -0.213 0.000 1.258 317 S CA 0.256 58.149 58.200 -0.512 0.000 0.990 317 S CB 0.627 63.350 63.200 -0.796 0.000 0.967 317 S HN 0.647 nan 8.310 nan 0.000 0.556 318 T N -1.784 112.671 114.554 -0.165 0.000 3.086 318 T HA 0.266 4.611 4.350 -0.010 0.000 0.250 318 T C 0.679 175.355 174.700 -0.041 0.000 1.074 318 T CA 0.241 62.296 62.100 -0.075 0.000 0.988 318 T CB -0.913 67.911 68.868 -0.072 0.000 0.988 318 T HN 0.890 nan 8.240 nan 0.000 0.530 319 T N -0.275 114.249 114.554 -0.050 0.000 2.930 319 T HA 0.541 4.885 4.350 -0.010 0.000 0.290 319 T C -0.316 174.428 174.700 0.072 0.000 1.052 319 T CA -1.020 61.078 62.100 -0.003 0.000 1.017 319 T CB 1.361 70.209 68.868 -0.033 0.000 1.137 319 T HN 0.038 nan 8.240 nan 0.000 0.511 320 N N 0.193 118.946 118.700 0.089 0.000 2.292 320 N HA -0.064 4.671 4.740 -0.010 0.000 0.242 320 N C -1.127 174.497 175.510 0.190 0.000 1.243 320 N CA 0.053 53.191 53.050 0.146 0.000 0.851 320 N CB -0.144 38.408 38.487 0.109 0.000 1.093 320 N HN 0.746 nan 8.380 nan 0.000 0.450 321 Y N 3.047 123.451 120.300 0.173 0.000 2.539 321 Y HA 0.358 4.902 4.550 -0.009 0.000 0.352 321 Y C -0.570 175.410 175.900 0.134 0.000 1.004 321 Y CA -0.383 57.837 58.100 0.200 0.000 1.278 321 Y CB 0.351 38.911 38.460 0.166 0.000 1.136 321 Y HN 0.195 nan 8.280 nan 0.000 0.528 322 V N 6.925 126.832 119.914 -0.011 0.000 2.325 322 V HA 0.429 4.543 4.120 -0.010 0.000 0.280 322 V C 0.523 176.601 176.094 -0.025 0.000 1.016 322 V CA -0.630 61.704 62.300 0.057 0.000 0.818 322 V CB 1.052 32.900 31.823 0.042 0.000 1.019 322 V HN 0.953 nan 8.190 nan 0.000 0.434 323 G N 2.215 111.095 108.800 0.134 0.000 2.507 323 G HA2 0.444 4.398 3.960 -0.010 0.000 0.271 323 G HA3 0.444 4.398 3.960 -0.010 0.000 0.271 323 G C 0.973 175.975 174.900 0.170 0.000 1.189 323 G CA 0.224 45.435 45.100 0.184 0.000 0.859 323 G HN 0.845 nan 8.290 nan 0.000 0.542 324 V N -0.829 119.196 119.914 0.184 0.000 2.949 324 V HA 0.117 4.231 4.120 -0.010 0.000 0.245 324 V C 1.906 178.126 176.094 0.211 0.000 1.086 324 V CA 1.064 63.458 62.300 0.157 0.000 1.097 324 V CB -1.132 30.765 31.823 0.124 0.000 0.762 324 V HN 0.650 nan 8.190 nan 0.000 0.470 325 Y N 3.702 124.104 120.300 0.169 0.000 2.114 325 Y HA 0.134 4.679 4.550 -0.010 0.000 0.284 325 Y C 1.266 177.264 175.900 0.164 0.000 1.119 325 Y CA 1.556 59.761 58.100 0.175 0.000 1.108 325 Y CB -0.042 38.563 38.460 0.241 0.000 0.995 325 Y HN 0.729 nan 8.280 nan 0.000 0.491 326 D N -2.259 118.335 120.400 0.324 0.000 2.614 326 D HA 0.154 4.788 4.640 -0.010 0.000 0.264 326 D C 0.365 176.839 176.300 0.290 0.000 1.092 326 D CA -0.532 53.593 54.000 0.210 0.000 1.071 326 D CB 0.154 41.074 40.800 0.200 0.000 1.443 326 D HN 0.019 nan 8.370 nan 0.000 0.528 327 I N -0.250 120.445 120.570 0.209 0.000 2.700 327 I HA -0.039 4.125 4.170 -0.010 0.000 0.261 327 I C 0.541 176.835 176.117 0.294 0.000 1.219 327 I CA 1.091 62.510 61.300 0.199 0.000 1.463 327 I CB -0.616 37.452 38.000 0.113 0.000 1.092 327 I HN 0.348 nan 8.210 nan 0.000 0.452 328 N N -0.582 118.291 118.700 0.289 0.000 2.187 328 N HA 0.113 4.847 4.740 -0.010 0.000 0.212 328 N C -0.745 174.633 175.510 -0.221 0.000 1.152 328 N CA 0.109 53.201 53.050 0.069 0.000 0.872 328 N CB 0.223 38.705 38.487 -0.009 0.000 1.025 328 N HN 0.408 nan 8.380 nan 0.000 0.514 329 H N -1.036 118.329 119.070 0.492 0.000 3.017 329 H HA 0.470 5.019 4.556 -0.010 0.000 0.340 329 H C 0.110 175.696 175.328 0.431 0.000 1.014 329 H CA -0.461 55.877 56.048 0.482 0.000 1.341 329 H CB 1.583 31.590 29.762 0.409 0.000 1.739 329 H HN 0.082 nan 8.280 nan 0.000 0.506 330 G N 2.732 111.807 108.800 0.459 0.000 2.963 330 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.262 330 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.262 330 G C -0.886 174.057 174.900 0.071 0.000 1.043 330 G CA -0.250 44.995 45.100 0.242 0.000 1.223 330 G HN 0.792 nan 8.290 nan 0.000 0.574 331 D N 0.448 120.796 120.400 -0.088 0.000 2.185 331 D HA 0.772 5.406 4.640 -0.010 0.000 0.247 331 D C 1.364 177.588 176.300 -0.125 0.000 1.027 331 D CA 0.363 54.179 54.000 -0.305 0.000 0.861 331 D CB 1.335 41.537 40.800 -0.997 0.000 1.202 331 D HN 0.594 nan 8.370 nan 0.000 0.453 332 A N 2.872 125.622 122.820 -0.117 0.000 1.902 332 A HA 0.015 4.329 4.320 -0.010 0.000 0.217 332 A C 1.994 179.506 177.584 -0.120 0.000 1.181 332 A CA 1.758 53.742 52.037 -0.087 0.000 0.623 332 A CB -1.175 17.780 19.000 -0.075 0.000 0.818 332 A HN 0.680 nan 8.150 nan 0.000 0.443 333 G N -1.315 107.382 108.800 -0.172 0.000 2.404 333 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.215 333 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.215 333 G C 1.325 175.983 174.900 -0.403 0.000 1.174 333 G CA 1.064 45.986 45.100 -0.296 0.000 0.780 333 G HN 0.428 nan 8.290 nan 0.000 0.537 334 F N 1.237 121.101 119.950 -0.143 0.000 2.325 334 F HA 0.062 4.584 4.527 -0.009 0.000 0.299 334 F C 3.016 178.723 175.800 -0.154 0.000 1.090 334 F CA 1.350 59.263 58.000 -0.146 0.000 1.392 334 F CB -0.502 38.497 39.000 -0.002 0.000 1.053 334 F HN 0.014 nan 8.300 nan 0.000 0.521 335 T N -1.303 113.269 114.554 0.031 0.000 2.788 335 T HA -0.215 4.130 4.350 -0.010 0.000 0.268 335 T C 2.324 176.981 174.700 -0.070 0.000 1.044 335 T CA 1.655 63.751 62.100 -0.007 0.000 1.139 335 T CB -0.440 68.424 68.868 -0.006 0.000 0.867 335 T HN 0.275 nan 8.240 nan 0.000 0.454 336 S N 0.646 116.281 115.700 -0.108 0.000 2.355 336 S HA -0.028 4.436 4.470 -0.010 0.000 0.222 336 S C 2.073 176.576 174.600 -0.162 0.000 1.031 336 S CA 0.780 58.903 58.200 -0.127 0.000 0.993 336 S CB -0.487 62.627 63.200 -0.144 0.000 0.859 336 S HN 0.473 nan 8.310 nan 0.000 0.453 337 I N 1.536 121.979 120.570 -0.211 0.000 2.163 337 I HA -0.172 3.992 4.170 -0.010 0.000 0.243 337 I C 2.085 178.071 176.117 -0.219 0.000 1.085 337 I CA 1.200 62.359 61.300 -0.235 0.000 1.347 337 I CB -0.319 37.507 38.000 -0.290 0.000 1.044 337 I HN 0.331 nan 8.210 nan 0.000 0.408 338 L N 0.465 121.570 121.223 -0.197 0.000 2.376 338 L HA -0.098 4.236 4.340 -0.010 0.000 0.219 338 L C 2.671 179.417 176.870 -0.208 0.000 1.133 338 L CA 1.195 55.919 54.840 -0.192 0.000 0.816 338 L CB -0.720 41.265 42.059 -0.123 0.000 0.933 338 L HN 0.409 nan 8.230 nan 0.000 0.449 339 S N -0.204 115.385 115.700 -0.184 0.000 2.442 339 S HA -0.111 4.353 4.470 -0.010 0.000 0.236 339 S C 1.975 176.357 174.600 -0.364 0.000 1.007 339 S CA 0.920 59.014 58.200 -0.178 0.000 0.965 339 S CB -0.637 62.514 63.200 -0.082 0.000 0.773 339 S HN 0.441 nan 8.310 nan 0.000 0.504 340 G N 1.547 110.064 108.800 -0.472 0.000 2.509 340 G HA2 0.050 4.005 3.960 -0.010 0.000 0.218 340 G HA3 0.050 4.005 3.960 -0.010 0.000 0.218 340 G C 1.252 175.521 174.900 -1.051 0.000 1.124 340 G CA 0.457 45.003 45.100 -0.923 0.000 0.776 340 G HN 0.557 nan 8.290 nan 0.000 0.547 341 L N -0.121 120.705 121.223 -0.662 0.000 2.456 341 L HA 0.135 4.469 4.340 -0.010 0.000 0.224 341 L C 2.314 178.994 176.870 -0.316 0.000 1.148 341 L CA 0.141 54.625 54.840 -0.592 0.000 0.825 341 L CB -0.117 41.641 42.059 -0.503 0.000 0.937 341 L HN 0.218 nan 8.230 nan 0.000 0.450 342 L N -0.902 120.083 121.223 -0.398 0.000 2.492 342 L HA -0.003 4.332 4.340 -0.010 0.000 0.223 342 L C 0.107 176.962 176.870 -0.024 0.000 1.132 342 L CA 0.062 54.830 54.840 -0.120 0.000 0.850 342 L CB -0.083 41.952 42.059 -0.039 0.000 0.966 342 L HN 0.250 nan 8.230 nan 0.000 0.454 343 Y N -4.157 116.068 120.300 -0.124 0.000 2.588 343 Y HA 0.549 5.093 4.550 -0.009 0.000 0.343 343 Y C -0.794 174.909 175.900 -0.328 0.000 1.065 343 Y CA -2.173 55.852 58.100 -0.124 0.000 1.038 343 Y CB 0.280 38.662 38.460 -0.130 0.000 1.297 343 Y HN -0.238 nan 8.280 nan 0.000 0.467 344 D N 1.268 121.721 120.400 0.088 0.000 2.345 344 D HA 0.462 5.097 4.640 -0.010 0.000 0.247 344 D C -0.761 175.574 176.300 0.059 0.000 1.108 344 D CA 0.236 54.264 54.000 0.048 0.000 0.894 344 D CB 1.556 42.464 40.800 0.181 0.000 1.203 344 D HN 0.601 nan 8.370 nan 0.000 0.430 345 S N 1.559 117.266 115.700 0.012 0.000 2.541 345 S HA 0.388 4.852 4.470 -0.010 0.000 0.280 345 S C -2.009 172.560 174.600 -0.053 0.000 1.112 345 S CA -1.029 57.118 58.200 -0.088 0.000 0.925 345 S CB 2.844 65.889 63.200 -0.258 0.000 1.067 345 S HN 0.299 nan 8.310 nan 0.000 0.479 346 P HA 0.175 nan 4.420 nan 0.000 0.228 346 P C 0.198 177.515 177.300 0.029 0.000 1.166 346 P CA 0.396 63.509 63.100 0.020 0.000 0.812 346 P CB 0.233 31.936 31.700 0.005 0.000 0.857 347 c N 0.534 119.043 118.600 -0.151 0.000 2.431 347 c HA 0.681 5.246 4.570 -0.010 0.000 0.321 347 c C -1.257 172.639 174.090 -0.323 0.000 1.202 347 c CA -0.719 55.577 56.329 -0.054 0.000 1.398 347 c CB -0.770 41.755 42.510 0.025 0.000 2.047 347 c HN -0.046 nan 8.230 nan 0.000 0.465 348 F N 4.616 124.644 119.950 0.131 0.000 2.482 348 F HA 0.720 5.241 4.527 -0.010 0.000 0.331 348 F C 0.654 176.348 175.800 -0.177 0.000 1.115 348 F CA -0.012 57.948 58.000 -0.066 0.000 0.955 348 F CB 2.065 41.072 39.000 0.011 0.000 1.136 348 F HN 0.733 nan 8.300 nan 0.000 0.452 349 S N 1.376 116.896 115.700 -0.300 0.000 2.625 349 S HA 0.246 4.711 4.470 -0.010 0.000 0.271 349 S C 0.255 174.757 174.600 -0.164 0.000 1.161 349 S CA -0.840 57.303 58.200 -0.096 0.000 0.820 349 S CB 1.803 65.150 63.200 0.246 0.000 1.137 349 S HN 0.728 nan 8.310 nan 0.000 0.470 350 Q N 0.071 120.002 119.800 0.219 0.000 2.135 350 Q HA -0.211 4.123 4.340 -0.010 0.000 0.204 350 Q C 1.560 177.634 176.000 0.124 0.000 0.981 350 Q CA 2.132 58.109 55.803 0.290 0.000 0.856 350 Q CB -0.280 28.694 28.738 0.394 0.000 0.902 350 Q HN 0.805 nan 8.270 nan 0.000 0.425 351 Q N -0.966 118.885 119.800 0.084 0.000 2.311 351 Q HA 0.194 4.529 4.340 -0.010 0.000 0.203 351 Q C 0.500 176.418 176.000 -0.137 0.000 0.954 351 Q CA 0.721 56.527 55.803 0.005 0.000 0.885 351 Q CB 0.994 29.754 28.738 0.037 0.000 0.963 351 Q HN 0.452 nan 8.270 nan 0.000 0.471 352 G N -1.358 107.319 108.800 -0.205 0.000 2.350 352 G HA2 0.143 4.097 3.960 -0.010 0.000 0.276 352 G HA3 0.143 4.097 3.960 -0.010 0.000 0.276 352 G C -1.753 172.893 174.900 -0.422 0.000 1.313 352 G CA -0.824 44.082 45.100 -0.323 0.000 0.903 352 G HN -0.130 nan 8.290 nan 0.000 0.490 353 V N 0.757 120.386 119.914 -0.475 0.000 2.398 353 V HA 0.625 4.739 4.120 -0.010 0.000 0.286 353 V C -0.652 175.111 176.094 -0.551 0.000 1.026 353 V CA -0.386 61.608 62.300 -0.510 0.000 0.868 353 V CB 0.993 32.523 31.823 -0.488 0.000 0.982 353 V HN 0.500 nan 8.190 nan 0.000 0.443 354 F N 4.126 123.876 119.950 -0.333 0.000 2.410 354 F HA 0.487 5.009 4.527 -0.009 0.000 0.349 354 F C 1.491 177.108 175.800 -0.305 0.000 1.117 354 F CA -0.511 57.342 58.000 -0.246 0.000 1.104 354 F CB 1.282 40.187 39.000 -0.158 0.000 1.122 354 F HN 0.394 nan 8.300 nan 0.000 0.483 355 R N 1.845 122.215 120.500 -0.217 0.000 2.236 355 R HA 0.001 4.335 4.340 -0.010 0.000 0.208 355 R C -0.777 175.091 176.300 -0.721 0.000 1.036 355 R CA 0.805 56.589 56.100 -0.526 0.000 1.001 355 R CB 0.026 29.891 30.300 -0.726 0.000 0.896 355 R HN 0.490 nan 8.270 nan 0.000 0.464 356 Y N -0.214 120.128 120.300 0.070 0.000 2.499 356 Y HA 0.119 4.664 4.550 -0.009 0.000 0.347 356 Y C 0.436 176.376 175.900 0.066 0.000 0.987 356 Y CA -1.814 56.347 58.100 0.102 0.000 1.044 356 Y CB 1.251 39.863 38.460 0.253 0.000 1.245 356 Y HN -0.031 nan 8.280 nan 0.000 0.461 357 D N -1.471 119.039 120.400 0.182 0.000 2.368 357 D HA 0.004 4.638 4.640 -0.010 0.000 0.218 357 D C 0.376 176.704 176.300 0.045 0.000 1.112 357 D CA 0.139 54.179 54.000 0.067 0.000 0.834 357 D CB -0.201 40.625 40.800 0.044 0.000 0.953 357 D HN 0.568 nan 8.370 nan 0.000 0.505 358 N N 0.868 119.621 118.700 0.088 0.000 2.433 358 N HA 0.002 4.736 4.740 -0.010 0.000 0.213 358 N C 0.455 175.970 175.510 0.008 0.000 1.032 358 N CA 1.298 54.367 53.050 0.032 0.000 1.047 358 N CB -0.392 38.092 38.487 -0.006 0.000 1.293 358 N HN 0.089 nan 8.380 nan 0.000 0.524 359 V N -1.901 118.055 119.914 0.070 0.000 2.823 359 V HA 0.913 5.027 4.120 -0.010 0.000 0.312 359 V C -0.371 175.746 176.094 0.037 0.000 1.072 359 V CA -0.661 61.654 62.300 0.025 0.000 0.937 359 V CB 1.363 33.207 31.823 0.035 0.000 1.013 359 V HN 0.758 nan 8.190 nan 0.000 0.430 360 S N 1.666 117.292 115.700 -0.124 0.000 2.776 360 S HA 0.669 5.133 4.470 -0.010 0.000 0.292 360 S C 0.373 174.849 174.600 -0.208 0.000 1.187 360 S CA 0.032 58.150 58.200 -0.136 0.000 0.834 360 S CB 1.400 64.475 63.200 -0.208 0.000 1.199 360 S HN 2.000 nan 8.310 nan 0.000 0.514 361 S N -0.956 114.652 115.700 -0.153 0.000 2.559 361 S HA 0.425 4.889 4.470 -0.010 0.000 0.226 361 S C 0.372 174.861 174.600 -0.186 0.000 1.000 361 S CA 0.276 58.371 58.200 -0.174 0.000 0.948 361 S CB -0.519 62.621 63.200 -0.100 0.000 0.870 361 S HN 1.764 nan 8.310 nan 0.000 0.497 362 V N -2.410 117.407 119.914 -0.161 0.000 2.876 362 V HA 0.766 4.880 4.120 -0.010 0.000 0.312 362 V C -1.441 174.542 176.094 -0.186 0.000 1.085 362 V CA -1.704 60.535 62.300 -0.103 0.000 0.945 362 V CB 0.778 32.650 31.823 0.082 0.000 1.017 362 V HN 0.386 nan 8.190 nan 0.000 0.428 363 W N 3.118 124.409 121.300 -0.014 0.000 2.345 363 W HA 0.549 5.204 4.660 -0.010 0.000 0.308 363 W C -2.238 174.255 176.519 -0.044 0.000 1.273 363 W CA -1.843 55.463 57.345 -0.065 0.000 1.243 363 W CB 0.624 30.053 29.460 -0.052 0.000 1.260 363 W HN 0.403 nan 8.180 nan 0.000 0.509 364 P HA 0.021 nan 4.420 nan 0.000 0.267 364 P C -0.495 176.885 177.300 0.134 0.000 1.209 364 P CA 0.268 63.434 63.100 0.110 0.000 0.763 364 P CB 0.500 32.158 31.700 -0.071 0.000 0.816 365 L N 4.491 125.800 121.223 0.143 0.000 2.307 365 L HA 0.330 4.664 4.340 -0.010 0.000 0.282 365 L C 0.082 177.047 176.870 0.160 0.000 1.051 365 L CA -0.877 53.965 54.840 0.004 0.000 0.804 365 L CB 0.236 42.270 42.059 -0.042 0.000 1.197 365 L HN 0.436 nan 8.230 nan 0.000 0.431 366 Y N 0.438 120.869 120.300 0.218 0.000 3.108 366 Y HA -0.245 4.299 4.550 -0.009 0.000 0.208 366 Y C 0.907 177.047 175.900 0.400 0.000 1.245 366 Y CA 0.529 58.793 58.100 0.273 0.000 1.171 366 Y CB -2.101 36.524 38.460 0.275 0.000 1.331 366 Y HN 0.666 nan 8.280 nan 0.000 0.534 367 S N -0.493 115.446 115.700 0.398 0.000 2.617 367 S HA 0.670 5.135 4.470 -0.010 0.000 0.269 367 S C -0.783 174.115 174.600 0.496 0.000 1.292 367 S CA -0.483 57.959 58.200 0.404 0.000 1.010 367 S CB 2.190 65.526 63.200 0.227 0.000 0.944 367 S HN 0.425 nan 8.310 nan 0.000 0.536 368 Y N 0.762 121.299 120.300 0.394 0.000 2.457 368 Y HA 0.600 5.145 4.550 -0.009 0.000 0.343 368 Y C 0.242 176.353 175.900 0.352 0.000 0.994 368 Y CA 0.626 58.939 58.100 0.354 0.000 1.031 368 Y CB 1.153 39.843 38.460 0.383 0.000 1.246 368 Y HN 1.437 nan 8.280 nan 0.000 0.449 369 G N 4.389 112.946 108.800 -0.404 0.000 2.472 369 G HA2 -0.117 3.838 3.960 -0.010 0.000 0.205 369 G HA3 -0.117 3.838 3.960 -0.010 0.000 0.205 369 G C -1.396 173.461 174.900 -0.071 0.000 1.270 369 G CA -0.929 44.020 45.100 -0.251 0.000 0.974 369 G HN 0.772 nan 8.290 nan 0.000 0.542 370 R N -0.340 120.151 120.500 -0.014 0.000 2.204 370 R HA 0.525 4.860 4.340 -0.010 0.000 0.341 370 R C -0.458 175.839 176.300 -0.005 0.000 1.035 370 R CA -0.253 55.845 56.100 -0.004 0.000 0.887 370 R CB 0.502 30.808 30.300 0.009 0.000 1.114 370 R HN 0.538 nan 8.270 nan 0.000 0.473 371 c N 4.512 123.100 118.600 -0.020 0.000 2.435 371 c HA 0.544 5.108 4.570 -0.010 0.000 0.333 371 c C -1.834 172.195 174.090 -0.102 0.000 1.202 371 c CA -1.684 54.598 56.329 -0.078 0.000 1.830 371 c CB 1.803 44.273 42.510 -0.066 0.000 2.326 371 c HN 0.619 nan 8.230 nan 0.000 0.507 372 P HA 0.149 nan 4.420 nan 0.000 0.277 372 P C -0.511 176.676 177.300 -0.189 0.000 1.240 372 P CA 0.206 63.197 63.100 -0.182 0.000 0.798 372 P CB 0.666 32.214 31.700 -0.253 0.000 0.979 373 T N 0.403 114.871 114.554 -0.143 0.000 2.889 373 T HA 0.426 4.771 4.350 -0.010 0.000 0.291 373 T C 1.074 175.446 174.700 -0.547 0.000 0.995 373 T CA -0.256 61.716 62.100 -0.214 0.000 1.092 373 T CB 0.005 68.851 68.868 -0.037 0.000 0.954 373 T HN 0.390 nan 8.240 nan 0.000 0.506 374 A N 3.491 125.528 122.820 -1.305 0.000 2.379 374 A HA 0.671 4.985 4.320 -0.010 0.000 0.236 374 A C 1.167 178.230 177.584 -0.868 0.000 1.272 374 A CA 0.094 51.363 52.037 -1.280 0.000 0.886 374 A CB -0.468 17.392 19.000 -1.899 0.000 0.962 374 A HN 1.008 nan 8.150 nan 0.000 0.504 375 A N 0.064 122.575 122.820 -0.515 0.000 2.310 375 A HA 0.446 4.760 4.320 -0.010 0.000 0.260 375 A C 0.095 177.641 177.584 -0.064 0.000 1.112 375 A CA -0.389 51.621 52.037 -0.045 0.000 0.804 375 A CB 0.027 19.128 19.000 0.168 0.000 1.081 375 A HN 0.366 nan 8.150 nan 0.000 0.499 376 D N 0.000 120.399 120.400 -0.001 0.000 6.856 376 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 376 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 376 D CB 0.000 40.805 40.800 0.008 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683