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 3cl5_1_A DATA FIRST_RESID 19 DATA SEQUENCE FDNPPTNVVS HLNGDWFLFG DARSDcNHVV 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 0.000 175.742 175.800 -0.096 0.000 0.967 19 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 19 F CB 0.000 38.903 39.000 -0.161 0.000 1.145 20 D N 3.230 123.000 120.400 -1.050 0.000 2.863 20 D HA 0.343 4.978 4.640 -0.007 0.000 0.245 20 D C -1.727 174.030 176.300 -0.906 0.000 1.211 20 D CA -0.144 53.413 54.000 -0.738 0.000 0.888 20 D CB 1.315 41.905 40.800 -0.350 0.000 1.483 20 D HN 0.500 nan 8.370 nan 0.000 0.533 21 N N 4.066 122.427 118.700 -0.566 0.000 2.765 21 N HA 0.324 5.059 4.740 -0.007 0.000 0.277 21 N C -2.836 172.691 175.510 0.030 0.000 1.750 21 N CA -1.489 51.454 53.050 -0.178 0.000 0.827 21 N CB 1.186 39.672 38.487 -0.002 0.000 1.200 21 N HN 0.194 nan 8.380 nan 0.000 0.494 22 P HA 0.395 nan 4.420 nan 0.000 0.278 22 P C -2.891 174.154 177.300 -0.425 0.000 1.258 22 P CA -1.376 61.638 63.100 -0.143 0.000 0.811 22 P CB 0.328 31.926 31.700 -0.170 0.000 1.063 23 P HA 0.083 nan 4.420 nan 0.000 0.276 23 P C -0.180 176.789 177.300 -0.553 0.000 1.235 23 P CA 0.349 62.808 63.100 -1.067 0.000 0.772 23 P CB 0.082 31.286 31.700 -0.826 0.000 0.871 24 T N -0.618 113.633 114.554 -0.505 0.000 2.895 24 T HA 0.286 4.631 4.350 -0.007 0.000 0.283 24 T C 0.323 174.855 174.700 -0.280 0.000 1.014 24 T CA -0.832 61.074 62.100 -0.323 0.000 1.037 24 T CB 0.604 69.314 68.868 -0.263 0.000 1.006 24 T HN 0.121 nan 8.240 nan 0.000 0.468 25 N N 2.269 120.834 118.700 -0.225 0.000 3.245 25 N HA 0.303 5.038 4.740 -0.007 0.000 0.296 25 N C -0.374 175.012 175.510 -0.207 0.000 1.254 25 N CA -0.475 52.450 53.050 -0.208 0.000 1.190 25 N CB -0.802 37.568 38.487 -0.196 0.000 1.460 25 N HN 0.738 nan 8.380 nan 0.000 0.538 26 V N -1.063 118.728 119.914 -0.205 0.000 3.130 26 V HA 0.727 4.843 4.120 -0.007 0.000 0.310 26 V C 0.006 175.993 176.094 -0.179 0.000 1.158 26 V CA -1.141 61.037 62.300 -0.203 0.000 1.029 26 V CB 1.427 33.130 31.823 -0.200 0.000 1.057 26 V HN 0.005 nan 8.190 nan 0.000 0.436 27 V N -0.089 119.712 119.914 -0.189 0.000 2.532 27 V HA 0.965 5.081 4.120 -0.007 0.000 0.295 27 V C 0.040 175.993 176.094 -0.234 0.000 1.041 27 V CA 0.464 62.683 62.300 -0.135 0.000 0.926 27 V CB 0.824 32.575 31.823 -0.121 0.000 0.992 27 V HN 1.494 nan 8.190 nan 0.000 0.457 28 S N 1.703 117.339 115.700 -0.107 0.000 2.929 28 S HA 0.788 5.254 4.470 -0.007 0.000 0.311 28 S C -1.459 173.077 174.600 -0.107 0.000 1.213 28 S CA -0.160 57.846 58.200 -0.323 0.000 0.908 28 S CB 1.583 64.578 63.200 -0.342 0.000 1.287 28 S HN 1.460 nan 8.310 nan 0.000 0.594 29 H N -0.390 118.716 119.070 0.060 0.000 3.046 29 H HA 0.581 5.133 4.556 -0.007 0.000 0.363 29 H C 0.041 175.536 175.328 0.278 0.000 1.203 29 H CA -0.789 55.275 56.048 0.026 0.000 1.169 29 H CB 0.467 30.032 29.762 -0.328 0.000 1.851 29 H HN 0.410 nan 8.280 nan 0.000 0.546 30 L N 0.902 122.372 121.223 0.413 0.000 2.056 30 L HA 0.082 4.417 4.340 -0.007 0.000 0.207 30 L C -0.039 177.022 176.870 0.318 0.000 1.078 30 L CA 1.948 57.034 54.840 0.410 0.000 0.749 30 L CB -0.591 41.673 42.059 0.343 0.000 0.901 30 L HN 0.967 nan 8.230 nan 0.000 0.433 31 N N -3.498 115.401 118.700 0.332 0.000 3.574 31 N HA 0.300 5.036 4.740 -0.007 0.000 0.340 31 N C 0.636 176.330 175.510 0.307 0.000 1.650 31 N CA -0.120 53.101 53.050 0.284 0.000 0.762 31 N CB -0.208 38.394 38.487 0.191 0.000 2.206 31 N HN -0.230 nan 8.380 nan 0.000 0.621 32 G N -1.791 107.131 108.800 0.203 0.000 2.848 32 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.208 32 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.208 32 G C -0.309 174.630 174.900 0.065 0.000 1.152 32 G CA 0.382 45.567 45.100 0.143 0.000 0.789 32 G HN 0.603 nan 8.290 nan 0.000 0.531 33 D N 1.350 121.834 120.400 0.139 0.000 2.563 33 D HA 0.205 4.841 4.640 -0.007 0.000 0.222 33 D C -0.034 176.359 176.300 0.155 0.000 1.145 33 D CA -0.785 53.254 54.000 0.066 0.000 1.001 33 D CB -0.248 40.599 40.800 0.079 0.000 1.049 33 D HN 0.427 nan 8.370 nan 0.000 0.515 34 W N 2.009 123.272 121.300 -0.062 0.000 3.042 34 W HA 0.639 5.294 4.660 -0.008 0.000 0.342 34 W C -2.086 174.426 176.519 -0.012 0.000 1.240 34 W CA -1.382 55.931 57.345 -0.053 0.000 1.166 34 W CB 0.583 29.983 29.460 -0.100 0.000 1.469 34 W HN -0.005 nan 8.180 nan 0.000 0.579 35 F N 2.145 122.130 119.950 0.059 0.000 2.615 35 F HA 0.561 5.083 4.527 -0.008 0.000 0.312 35 F C -1.810 173.921 175.800 -0.116 0.000 1.119 35 F CA -0.911 56.955 58.000 -0.224 0.000 0.979 35 F CB 1.959 40.737 39.000 -0.369 0.000 1.266 35 F HN 0.301 nan 8.300 nan 0.000 0.444 36 L N 5.628 126.565 121.223 -0.477 0.000 2.341 36 L HA 0.674 5.009 4.340 -0.007 0.000 0.278 36 L C -1.851 174.811 176.870 -0.346 0.000 1.005 36 L CA -0.264 54.445 54.840 -0.218 0.000 0.818 36 L CB 0.976 43.054 42.059 0.032 0.000 1.259 36 L HN 0.426 nan 8.230 nan 0.000 0.418 37 F N 3.897 123.923 119.950 0.128 0.000 2.436 37 F HA 0.846 5.368 4.527 -0.008 0.000 0.340 37 F C 0.896 176.862 175.800 0.276 0.000 1.113 37 F CA 0.098 58.256 58.000 0.264 0.000 1.022 37 F CB 1.796 40.898 39.000 0.171 0.000 1.128 37 F HN 0.645 nan 8.300 nan 0.000 0.466 38 G N 1.572 110.678 108.800 0.510 0.000 2.731 38 G HA2 0.555 4.510 3.960 -0.007 0.000 0.309 38 G HA3 0.555 4.510 3.960 -0.007 0.000 0.309 38 G C -1.789 173.294 174.900 0.305 0.000 1.273 38 G CA -0.640 44.660 45.100 0.332 0.000 0.798 38 G HN 0.509 nan 8.290 nan 0.000 0.509 39 D N -2.038 118.420 120.400 0.095 0.000 2.831 39 D HA 0.596 5.232 4.640 -0.007 0.000 0.240 39 D C 1.656 177.957 176.300 0.002 0.000 1.183 39 D CA 0.406 54.422 54.000 0.026 0.000 1.079 39 D CB 0.365 41.131 40.800 -0.057 0.000 1.262 39 D HN 0.723 nan 8.370 nan 0.000 0.634 40 A N -0.593 122.212 122.820 -0.026 0.000 1.978 40 A HA -0.169 4.146 4.320 -0.007 0.000 0.220 40 A C 2.015 179.740 177.584 0.236 0.000 1.170 40 A CA 1.468 53.507 52.037 0.003 0.000 0.636 40 A CB -0.859 18.075 19.000 -0.111 0.000 0.810 40 A HN 0.447 nan 8.150 nan 0.000 0.448 41 R N 0.075 120.670 120.500 0.159 0.000 2.316 41 R HA -0.014 4.322 4.340 -0.007 0.000 0.202 41 R C 0.852 177.285 176.300 0.221 0.000 1.029 41 R CA 1.048 57.281 56.100 0.222 0.000 1.018 41 R CB -0.079 30.288 30.300 0.111 0.000 0.888 41 R HN 0.637 nan 8.270 nan 0.000 0.471 42 S N -1.445 114.368 115.700 0.188 0.000 3.082 42 S HA 0.066 4.531 4.470 -0.007 0.000 0.253 42 S C -0.624 174.072 174.600 0.161 0.000 0.961 42 S CA -0.779 57.528 58.200 0.179 0.000 1.129 42 S CB 0.504 63.829 63.200 0.209 0.000 1.083 42 S HN -0.015 nan 8.310 nan 0.000 0.605 43 D N 1.311 121.837 120.400 0.210 0.000 2.467 43 D HA 0.382 5.018 4.640 -0.007 0.000 0.220 43 D C 0.940 177.418 176.300 0.297 0.000 1.103 43 D CA -0.598 53.513 54.000 0.185 0.000 0.886 43 D CB 0.360 41.218 40.800 0.098 0.000 1.025 43 D HN 0.200 nan 8.370 nan 0.000 0.514 44 c N 2.841 121.573 118.600 0.220 0.000 2.419 44 c HA -0.102 4.464 4.570 -0.007 0.000 0.281 44 c C 2.073 176.317 174.090 0.257 0.000 1.336 44 c CA 0.526 57.014 56.329 0.266 0.000 1.770 44 c CB -1.220 41.395 42.510 0.175 0.000 1.929 44 c HN 0.692 nan 8.230 nan 0.000 0.509 45 N N -0.441 118.363 118.700 0.173 0.000 2.409 45 N HA -0.128 4.608 4.740 -0.007 0.000 0.179 45 N C 1.541 177.091 175.510 0.067 0.000 1.032 45 N CA 0.431 53.544 53.050 0.106 0.000 0.898 45 N CB -0.270 38.263 38.487 0.075 0.000 0.971 45 N HN 0.616 nan 8.380 nan 0.000 0.441 46 H N 0.741 119.801 119.070 -0.017 0.000 2.489 46 H HA 0.017 4.568 4.556 -0.009 0.000 0.293 46 H C 1.912 177.083 175.328 -0.262 0.000 1.066 46 H CA 0.672 56.597 56.048 -0.205 0.000 1.305 46 H CB -0.254 29.251 29.762 -0.428 0.000 1.386 46 H HN 0.011 nan 8.280 nan 0.000 0.551 47 V N 0.646 120.451 119.914 -0.182 0.000 2.594 47 V HA -0.175 3.940 4.120 -0.007 0.000 0.253 47 V C 2.355 178.260 176.094 -0.316 0.000 1.069 47 V CA 1.574 63.700 62.300 -0.291 0.000 1.082 47 V CB -0.671 30.895 31.823 -0.428 0.000 0.680 47 V HN 0.568 nan 8.190 nan 0.000 0.469 48 V N -1.169 118.609 119.914 -0.225 0.000 3.078 48 V HA 0.002 4.118 4.120 -0.007 0.000 0.265 48 V C 1.472 177.445 176.094 -0.202 0.000 1.122 48 V CA 1.982 64.186 62.300 -0.162 0.000 1.141 48 V CB -0.970 30.801 31.823 -0.086 0.000 0.735 48 V HN 0.659 nan 8.190 nan 0.000 0.498 49 N N 1.337 119.829 118.700 -0.347 0.000 2.238 49 N HA 0.144 4.879 4.740 -0.007 0.000 0.222 49 N C 0.477 175.751 175.510 -0.393 0.000 1.133 49 N CA 0.771 53.615 53.050 -0.342 0.000 0.854 49 N CB 0.841 39.130 38.487 -0.329 0.000 1.041 49 N HN 0.831 nan 8.380 nan 0.000 0.510 50 T N -1.521 112.816 114.554 -0.360 0.000 2.888 50 T HA 0.533 4.878 4.350 -0.007 0.000 0.284 50 T C -0.444 174.199 174.700 -0.095 0.000 1.017 50 T CA -0.832 61.146 62.100 -0.203 0.000 1.022 50 T CB 2.299 71.047 68.868 -0.201 0.000 1.013 50 T HN -0.073 nan 8.240 nan 0.000 0.465 51 N N 2.718 121.406 118.700 -0.020 0.000 2.519 51 N HA 0.492 5.227 4.740 -0.007 0.000 0.291 51 N C -2.517 173.006 175.510 0.021 0.000 1.107 51 N CA -1.198 51.846 53.050 -0.009 0.000 0.904 51 N CB 1.260 39.734 38.487 -0.021 0.000 1.500 51 N HN 0.702 nan 8.380 nan 0.000 0.510 52 P HA 0.312 nan 4.420 nan 0.000 0.274 52 P C -0.598 176.708 177.300 0.010 0.000 1.256 52 P CA -0.383 62.726 63.100 0.015 0.000 0.795 52 P CB 0.845 32.560 31.700 0.025 0.000 1.038 53 R N 1.581 122.065 120.500 -0.026 0.000 2.484 53 R HA 0.183 4.518 4.340 -0.007 0.000 0.293 53 R C 0.368 176.629 176.300 -0.065 0.000 1.023 53 R CA 0.278 56.325 56.100 -0.089 0.000 1.037 53 R CB -0.108 30.123 30.300 -0.115 0.000 0.951 53 R HN 0.463 nan 8.270 nan 0.000 0.418 54 N N 2.610 121.241 118.700 -0.114 0.000 2.503 54 N HA 0.056 4.792 4.740 -0.007 0.000 0.287 54 N C -0.926 174.530 175.510 -0.090 0.000 1.096 54 N CA -0.352 52.696 53.050 -0.004 0.000 0.936 54 N CB 0.976 39.579 38.487 0.194 0.000 1.570 54 N HN 0.413 nan 8.380 nan 0.000 0.504 55 Y N 0.788 121.083 120.300 -0.010 0.000 2.490 55 Y HA 0.024 4.571 4.550 -0.006 0.000 0.281 55 Y C 2.193 177.858 175.900 -0.391 0.000 1.174 55 Y CA 0.321 58.283 58.100 -0.229 0.000 1.295 55 Y CB 0.303 38.664 38.460 -0.164 0.000 1.062 55 Y HN 0.599 nan 8.280 nan 0.000 0.522 56 S N -0.798 114.878 115.700 -0.040 0.000 2.555 56 S HA -0.203 4.262 4.470 -0.007 0.000 0.230 56 S C 1.571 176.182 174.600 0.018 0.000 0.978 56 S CA 0.609 58.833 58.200 0.040 0.000 0.934 56 S CB -1.138 62.189 63.200 0.212 0.000 0.766 56 S HN 0.665 nan 8.310 nan 0.000 0.533 57 Y N 0.438 120.643 120.300 -0.159 0.000 2.561 57 Y HA 0.447 4.994 4.550 -0.006 0.000 0.291 57 Y C 0.852 176.838 175.900 0.144 0.000 1.141 57 Y CA -0.714 57.337 58.100 -0.082 0.000 1.303 57 Y CB -0.550 37.654 38.460 -0.427 0.000 1.015 57 Y HN 0.179 nan 8.280 nan 0.000 0.547 58 M N 1.537 120.886 119.600 -0.418 0.000 2.314 58 M HA 0.118 4.594 4.480 -0.007 0.000 0.342 58 M C 0.037 176.358 176.300 0.034 0.000 1.171 58 M CA -0.166 55.029 55.300 -0.177 0.000 1.098 58 M CB 1.204 33.605 32.600 -0.332 0.000 1.559 58 M HN 0.145 nan 8.290 nan 0.000 0.459 59 D N 1.285 121.778 120.400 0.155 0.000 2.301 59 D HA 0.103 4.739 4.640 -0.007 0.000 0.206 59 D C 0.261 176.613 176.300 0.086 0.000 0.979 59 D CA 0.432 54.532 54.000 0.166 0.000 0.874 59 D CB 0.287 41.281 40.800 0.324 0.000 0.968 59 D HN 0.313 nan 8.370 nan 0.000 0.510 60 L N 1.660 122.938 121.223 0.091 0.000 2.439 60 L HA 0.103 4.439 4.340 -0.007 0.000 0.269 60 L C 0.286 177.150 176.870 -0.009 0.000 1.179 60 L CA -0.148 54.717 54.840 0.042 0.000 0.828 60 L CB 0.522 42.624 42.059 0.072 0.000 1.106 60 L HN -0.185 nan 8.230 nan 0.000 0.467 61 N N 4.915 123.599 118.700 -0.027 0.000 2.475 61 N HA 0.114 4.849 4.740 -0.007 0.000 0.267 61 N C -1.960 173.506 175.510 -0.074 0.000 1.169 61 N CA -1.174 51.845 53.050 -0.052 0.000 0.947 61 N CB 1.528 39.987 38.487 -0.047 0.000 1.061 61 N HN 0.447 nan 8.380 nan 0.000 0.466 62 P HA -0.039 nan 4.420 nan 0.000 0.228 62 P C 0.668 177.862 177.300 -0.176 0.000 1.151 62 P CA 0.682 63.644 63.100 -0.229 0.000 0.770 62 P CB 0.178 31.558 31.700 -0.533 0.000 0.786 63 A N -0.729 122.020 122.820 -0.118 0.000 2.125 63 A HA -0.116 4.199 4.320 -0.007 0.000 0.219 63 A C 1.828 179.392 177.584 -0.033 0.000 1.156 63 A CA 1.126 53.120 52.037 -0.073 0.000 0.671 63 A CB -1.386 17.589 19.000 -0.043 0.000 0.794 63 A HN 0.206 nan 8.150 nan 0.000 0.459 64 L N -1.243 119.969 121.223 -0.018 0.000 2.591 64 L HA -0.013 4.323 4.340 -0.007 0.000 0.228 64 L C 1.699 178.567 176.870 -0.004 0.000 1.133 64 L CA -0.243 54.612 54.840 0.026 0.000 0.880 64 L CB -0.169 41.941 42.059 0.085 0.000 1.033 64 L HN 0.408 nan 8.230 nan 0.000 0.450 65 c N -0.244 118.341 118.600 -0.026 0.000 2.432 65 c HA -0.125 4.441 4.570 -0.007 0.000 0.282 65 c C 1.992 176.075 174.090 -0.012 0.000 1.388 65 c CA 0.855 57.177 56.329 -0.011 0.000 1.777 65 c CB -0.623 41.883 42.510 -0.006 0.000 1.882 65 c HN 0.524 nan 8.230 nan 0.000 0.520 66 D N 0.062 120.448 120.400 -0.023 0.000 2.363 66 D HA 0.018 4.653 4.640 -0.007 0.000 0.214 66 D C 1.937 178.210 176.300 -0.046 0.000 1.093 66 D CA 0.538 54.524 54.000 -0.023 0.000 0.837 66 D CB 0.198 40.989 40.800 -0.016 0.000 0.948 66 D HN 0.517 nan 8.370 nan 0.000 0.507 67 S N -1.125 114.530 115.700 -0.074 0.000 2.436 67 S HA 0.102 4.567 4.470 -0.007 0.000 0.228 67 S C 2.018 176.507 174.600 -0.185 0.000 1.014 67 S CA 0.682 58.806 58.200 -0.127 0.000 0.950 67 S CB -0.293 62.814 63.200 -0.154 0.000 0.784 67 S HN 0.310 nan 8.310 nan 0.000 0.504 68 G N 1.424 110.126 108.800 -0.164 0.000 2.155 68 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.257 68 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.257 68 G C 0.415 175.166 174.900 -0.249 0.000 0.983 68 G CA 0.572 45.590 45.100 -0.137 0.000 0.676 68 G HN 0.596 nan 8.290 nan 0.000 0.528 69 K N -0.190 119.878 120.400 -0.554 0.000 2.455 69 K HA 0.403 4.719 4.320 -0.007 0.000 0.206 69 K C 0.242 175.801 176.600 -1.735 0.000 1.027 69 K CA -0.151 55.455 56.287 -1.135 0.000 1.113 69 K CB 0.752 32.326 32.500 -1.543 0.000 0.850 69 K HN 0.366 nan 8.250 nan 0.000 0.503 70 I N 0.253 120.170 120.570 -1.090 0.000 2.533 70 I HA 0.202 4.368 4.170 -0.007 0.000 0.290 70 I C -0.614 175.365 176.117 -0.230 0.000 1.056 70 I CA -0.601 60.264 61.300 -0.725 0.000 1.057 70 I CB 1.816 39.667 38.000 -0.248 0.000 1.240 70 I HN -0.191 nan 8.210 nan 0.000 0.423 71 S N 4.192 119.918 115.700 0.042 0.000 2.733 71 S HA 0.723 5.188 4.470 -0.007 0.000 0.307 71 S C -0.817 174.090 174.600 0.512 0.000 1.127 71 S CA -0.131 58.333 58.200 0.439 0.000 1.097 71 S CB 0.558 64.199 63.200 0.734 0.000 1.003 71 S HN 0.638 nan 8.310 nan 0.000 0.477 72 S N 3.164 119.024 115.700 0.267 0.000 2.541 72 S HA 0.671 5.136 4.470 -0.007 0.000 0.271 72 S C -1.426 172.984 174.600 -0.316 0.000 1.133 72 S CA -0.876 57.406 58.200 0.136 0.000 0.876 72 S CB 1.909 65.194 63.200 0.142 0.000 1.105 72 S HN 0.628 nan 8.310 nan 0.000 0.470 73 K N 1.632 121.773 120.400 -0.431 0.000 2.565 73 K HA 0.704 5.020 4.320 -0.007 0.000 0.249 73 K C -0.576 175.856 176.600 -0.280 0.000 0.958 73 K CA -0.425 55.480 56.287 -0.637 0.000 0.806 73 K CB 1.380 33.037 32.500 -1.405 0.000 1.194 73 K HN 0.777 nan 8.250 nan 0.000 0.434 74 A N 2.624 125.297 122.820 -0.245 0.000 2.567 74 A HA 0.414 4.730 4.320 -0.007 0.000 0.240 74 A C 1.301 178.796 177.584 -0.147 0.000 1.053 74 A CA 1.317 53.202 52.037 -0.254 0.000 0.755 74 A CB -0.942 17.697 19.000 -0.601 0.000 0.978 74 A HN 1.578 nan 8.150 nan 0.000 0.507 75 G N 1.952 110.720 108.800 -0.053 0.000 2.176 75 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.253 75 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.253 75 G C 0.154 175.095 174.900 0.069 0.000 0.979 75 G CA 0.668 45.792 45.100 0.041 0.000 0.641 75 G HN 1.035 nan 8.290 nan 0.000 0.530 76 N N -0.628 118.107 118.700 0.058 0.000 2.531 76 N HA 0.784 5.520 4.740 -0.007 0.000 0.290 76 N C -0.115 175.553 175.510 0.264 0.000 1.257 76 N CA 0.219 53.363 53.050 0.155 0.000 0.863 76 N CB 1.696 40.260 38.487 0.129 0.000 1.320 76 N HN 0.669 nan 8.380 nan 0.000 0.538 77 S N -0.851 115.071 115.700 0.370 0.000 2.588 77 S HA 0.375 4.841 4.470 -0.007 0.000 0.269 77 S C 0.492 175.292 174.600 0.333 0.000 1.157 77 S CA -0.757 57.650 58.200 0.345 0.000 0.824 77 S CB 0.412 63.806 63.200 0.323 0.000 1.126 77 S HN 0.468 nan 8.310 nan 0.000 0.464 78 I N 0.360 121.023 120.570 0.154 0.000 2.226 78 I HA -0.046 4.120 4.170 -0.007 0.000 0.245 78 I C 2.145 178.417 176.117 0.258 0.000 1.100 78 I CA 1.523 62.914 61.300 0.151 0.000 1.374 78 I CB -0.355 37.698 38.000 0.088 0.000 1.057 78 I HN 0.708 nan 8.210 nan 0.000 0.413 79 F N 1.776 121.703 119.950 -0.037 0.000 2.146 79 F HA -0.196 4.326 4.527 -0.008 0.000 0.298 79 F C 2.725 178.467 175.800 -0.098 0.000 1.096 79 F CA 1.571 59.284 58.000 -0.479 0.000 1.275 79 F CB -0.263 38.521 39.000 -0.360 0.000 1.008 79 F HN -0.173 nan 8.300 nan 0.000 0.480 80 R N -0.284 120.350 120.500 0.224 0.000 2.073 80 R HA -0.140 4.196 4.340 -0.007 0.000 0.234 80 R C 2.301 178.747 176.300 0.243 0.000 1.134 80 R CA 1.853 58.104 56.100 0.251 0.000 0.952 80 R CB -0.533 29.909 30.300 0.236 0.000 0.850 80 R HN 0.234 nan 8.270 nan 0.000 0.433 81 S N 0.057 115.896 115.700 0.231 0.000 2.423 81 S HA -0.105 4.360 4.470 -0.007 0.000 0.231 81 S C 1.324 175.990 174.600 0.110 0.000 1.014 81 S CA 0.882 59.177 58.200 0.159 0.000 0.965 81 S CB -0.288 62.917 63.200 0.008 0.000 0.785 81 S HN 0.354 nan 8.310 nan 0.000 0.495 82 F N 1.656 121.581 119.950 -0.042 0.000 2.171 82 F HA -0.122 4.400 4.527 -0.008 0.000 0.300 82 F C 2.304 177.837 175.800 -0.446 0.000 1.090 82 F CA 1.616 59.526 58.000 -0.149 0.000 1.293 82 F CB -0.042 38.580 39.000 -0.630 0.000 1.013 82 F HN 0.288 nan 8.300 nan 0.000 0.486 83 H N -2.359 116.432 119.070 -0.464 0.000 2.681 83 H HA 0.215 4.766 4.556 -0.007 0.000 0.268 83 H C -0.272 174.494 175.328 -0.936 0.000 0.967 83 H CA 0.339 55.865 56.048 -0.870 0.000 1.233 83 H CB 0.199 29.144 29.762 -1.362 0.000 1.445 83 H HN 0.075 nan 8.280 nan 0.000 0.494 84 F N -0.012 119.858 119.950 -0.133 0.000 2.575 84 F HA 0.157 4.680 4.527 -0.005 0.000 0.330 84 F C 1.849 177.619 175.800 -0.050 0.000 1.056 84 F CA -0.571 57.364 58.000 -0.109 0.000 0.964 84 F CB 1.111 40.025 39.000 -0.144 0.000 1.258 84 F HN -0.185 nan 8.300 nan 0.000 0.484 85 T N -3.658 111.005 114.554 0.181 0.000 3.007 85 T HA -0.119 4.226 4.350 -0.007 0.000 0.270 85 T C 0.553 175.341 174.700 0.147 0.000 1.107 85 T CA 0.773 62.936 62.100 0.105 0.000 1.118 85 T CB -0.419 68.499 68.868 0.083 0.000 0.889 85 T HN 0.394 nan 8.240 nan 0.000 0.506 86 D N 1.231 121.734 120.400 0.171 0.000 2.498 86 D HA 0.200 4.835 4.640 -0.007 0.000 0.229 86 D C -1.194 175.215 176.300 0.181 0.000 1.188 86 D CA -0.806 53.281 54.000 0.144 0.000 1.028 86 D CB -0.902 39.951 40.800 0.088 0.000 1.087 86 D HN 0.358 nan 8.370 nan 0.000 0.510 87 F N 4.047 124.004 119.950 0.011 0.000 2.458 87 F HA 0.432 4.953 4.527 -0.008 0.000 0.336 87 F C -1.735 174.069 175.800 0.007 0.000 1.114 87 F CA -1.119 56.852 58.000 -0.048 0.000 0.987 87 F CB 0.979 39.898 39.000 -0.136 0.000 1.130 87 F HN 0.093 nan 8.300 nan 0.000 0.458 88 Y N 5.833 125.510 120.300 -1.039 0.000 2.376 88 Y HA 0.348 4.894 4.550 -0.007 0.000 0.340 88 Y C -0.480 174.602 175.900 -1.363 0.000 0.965 88 Y CA -1.176 56.320 58.100 -1.006 0.000 1.078 88 Y CB 1.015 39.066 38.460 -0.681 0.000 1.193 88 Y HN 0.641 nan 8.280 nan 0.000 0.452 89 N N 5.351 123.122 118.700 -1.548 0.000 3.050 89 N HA 0.040 4.776 4.740 -0.007 0.000 0.289 89 N C -1.457 173.791 175.510 -0.438 0.000 1.209 89 N CA 0.071 52.657 53.050 -0.774 0.000 1.154 89 N CB -0.786 37.547 38.487 -0.257 0.000 1.444 89 N HN 0.499 nan 8.380 nan 0.000 0.529 90 Y N 0.907 121.210 120.300 0.005 0.000 2.805 90 Y HA 0.013 4.559 4.550 -0.008 0.000 0.331 90 Y C 0.826 176.914 175.900 0.312 0.000 1.241 90 Y CA 0.615 58.925 58.100 0.351 0.000 1.546 90 Y CB 0.481 39.252 38.460 0.517 0.000 1.248 90 Y HN 0.176 nan 8.280 nan 0.000 0.559 91 T N 2.364 117.218 114.554 0.500 0.000 3.071 91 T HA 0.680 5.026 4.350 -0.007 0.000 0.311 91 T C -0.283 174.455 174.700 0.063 0.000 1.042 91 T CA -0.751 61.505 62.100 0.260 0.000 1.028 91 T CB 1.486 70.412 68.868 0.098 0.000 1.068 91 T HN 0.920 nan 8.240 nan 0.000 0.451 92 G N 1.430 110.108 108.800 -0.203 0.000 2.579 92 G HA2 0.632 4.588 3.960 -0.007 0.000 0.292 92 G HA3 0.632 4.588 3.960 -0.007 0.000 0.292 92 G C -2.184 172.260 174.900 -0.759 0.000 1.484 92 G CA -0.633 43.658 45.100 -1.347 0.000 0.813 92 G HN 0.687 nan 8.290 nan 0.000 0.515 93 E N -0.315 119.392 120.200 -0.822 0.000 2.292 93 E HA 0.687 5.032 4.350 -0.007 0.000 0.272 93 E C -0.382 176.140 176.600 -0.130 0.000 0.881 93 E CA -0.751 55.474 56.400 -0.291 0.000 0.754 93 E CB 2.195 31.796 29.700 -0.165 0.000 1.201 93 E HN 1.251 nan 8.360 nan 0.000 0.425 94 G N 2.228 111.015 108.800 -0.022 0.000 2.547 94 G HA2 0.056 4.011 3.960 -0.007 0.000 0.291 94 G HA3 0.056 4.011 3.960 -0.007 0.000 0.291 94 G C -0.291 174.636 174.900 0.044 0.000 1.471 94 G CA -0.373 44.750 45.100 0.038 0.000 0.798 94 G HN 0.498 nan 8.290 nan 0.000 0.504 95 Q N -0.400 119.432 119.800 0.053 0.000 2.020 95 Q HA 0.101 4.436 4.340 -0.007 0.000 0.198 95 Q C 1.117 177.114 176.000 -0.004 0.000 0.974 95 Q CA 1.555 57.379 55.803 0.034 0.000 0.829 95 Q CB -0.019 28.759 28.738 0.067 0.000 0.894 95 Q HN 0.574 nan 8.270 nan 0.000 0.433 96 Q N 0.479 120.300 119.800 0.034 0.000 2.303 96 Q HA 0.328 4.663 4.340 -0.007 0.000 0.257 96 Q C -1.011 175.035 176.000 0.077 0.000 0.941 96 Q CA -0.476 55.315 55.803 -0.021 0.000 0.931 96 Q CB 1.391 30.091 28.738 -0.063 0.000 1.215 96 Q HN 0.274 nan 8.270 nan 0.000 0.437 97 I N 4.056 124.649 120.570 0.038 0.000 2.392 97 I HA 0.428 4.593 4.170 -0.007 0.000 0.295 97 I C -0.185 175.946 176.117 0.024 0.000 0.985 97 I CA -0.662 60.674 61.300 0.061 0.000 1.221 97 I CB 1.209 39.261 38.000 0.086 0.000 1.366 97 I HN 0.534 nan 8.210 nan 0.000 0.467 98 I N 5.948 126.501 120.570 -0.028 0.000 2.608 98 I HA 0.442 4.608 4.170 -0.007 0.000 0.295 98 I C -0.847 175.227 176.117 -0.072 0.000 1.049 98 I CA -0.273 61.041 61.300 0.023 0.000 1.063 98 I CB 1.870 39.904 38.000 0.056 0.000 1.248 98 I HN 0.199 nan 8.210 nan 0.000 0.424 99 F N 5.122 125.199 119.950 0.212 0.000 2.507 99 F HA 0.446 4.968 4.527 -0.008 0.000 0.325 99 F C -0.696 175.260 175.800 0.259 0.000 1.116 99 F CA -0.645 57.522 58.000 0.278 0.000 0.930 99 F CB 1.688 40.840 39.000 0.253 0.000 1.146 99 F HN 0.323 nan 8.300 nan 0.000 0.447 100 Y N 3.660 124.126 120.300 0.275 0.000 2.535 100 Y HA 0.467 5.014 4.550 -0.006 0.000 0.351 100 Y C -1.238 174.735 175.900 0.121 0.000 1.050 100 Y CA -1.277 56.906 58.100 0.137 0.000 1.168 100 Y CB 0.093 38.606 38.460 0.089 0.000 1.116 100 Y HN 0.715 nan 8.280 nan 0.000 0.654 101 E N -0.168 120.091 120.200 0.099 0.000 2.423 101 E HA 0.815 5.161 4.350 -0.007 0.000 0.280 101 E C 0.145 176.720 176.600 -0.041 0.000 1.030 101 E CA -0.626 55.765 56.400 -0.014 0.000 0.812 101 E CB 1.372 31.157 29.700 0.142 0.000 1.313 101 E HN 0.348 nan 8.360 nan 0.000 0.456 102 G N -0.312 108.461 108.800 -0.044 0.000 3.110 102 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.205 102 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.205 102 G C 0.817 175.702 174.900 -0.025 0.000 1.019 102 G CA -0.007 45.082 45.100 -0.019 0.000 0.826 102 G HN 0.803 nan 8.290 nan 0.000 0.481 103 V N 1.848 121.623 119.914 -0.231 0.000 2.594 103 V HA -0.031 4.084 4.120 -0.007 0.000 0.253 103 V C 1.881 177.852 176.094 -0.205 0.000 1.069 103 V CA 2.391 64.411 62.300 -0.467 0.000 1.082 103 V CB -0.351 30.861 31.823 -1.018 0.000 0.680 103 V HN 0.431 nan 8.190 nan 0.000 0.469 104 N N -0.350 118.340 118.700 -0.016 0.000 2.501 104 N HA 0.042 4.777 4.740 -0.007 0.000 0.195 104 N C -0.425 175.154 175.510 0.116 0.000 1.213 104 N CA 0.394 53.557 53.050 0.188 0.000 0.864 104 N CB 0.123 38.689 38.487 0.132 0.000 0.999 104 N HN 0.580 nan 8.380 nan 0.000 0.454 105 F N 0.783 120.777 119.950 0.073 0.000 3.034 105 F HA 0.237 4.760 4.527 -0.007 0.000 0.371 105 F C -0.475 175.491 175.800 0.277 0.000 1.233 105 F CA -0.568 57.465 58.000 0.054 0.000 1.134 105 F CB 0.658 39.763 39.000 0.174 0.000 1.495 105 F HN -0.199 nan 8.300 nan 0.000 0.563 106 T N 1.927 116.669 114.554 0.314 0.000 2.838 106 T HA 0.466 4.811 4.350 -0.007 0.000 0.292 106 T C -2.596 172.216 174.700 0.186 0.000 1.113 106 T CA -2.018 60.253 62.100 0.285 0.000 1.008 106 T CB 1.920 71.031 68.868 0.404 0.000 1.259 106 T HN 0.019 nan 8.240 nan 0.000 0.520 107 P HA -0.054 nan 4.420 nan 0.000 0.222 107 P C 1.152 178.510 177.300 0.096 0.000 1.147 107 P CA 0.579 63.751 63.100 0.120 0.000 0.790 107 P CB -0.237 31.541 31.700 0.131 0.000 0.780 108 Y N 0.728 121.032 120.300 0.006 0.000 2.151 108 Y HA -0.290 4.256 4.550 -0.008 0.000 0.284 108 Y C 1.894 177.657 175.900 -0.228 0.000 1.166 108 Y CA 1.921 59.924 58.100 -0.161 0.000 1.163 108 Y CB -1.141 37.145 38.460 -0.290 0.000 0.974 108 Y HN 0.150 nan 8.280 nan 0.000 0.511 109 H N 0.239 119.193 119.070 -0.193 0.000 2.524 109 H HA 0.289 4.840 4.556 -0.008 0.000 0.282 109 H C 1.653 176.830 175.328 -0.252 0.000 1.016 109 H CA 0.835 56.690 56.048 -0.322 0.000 1.270 109 H CB -0.404 29.213 29.762 -0.241 0.000 1.394 109 H HN 0.382 nan 8.280 nan 0.000 0.568 110 A N 0.029 122.794 122.820 -0.092 0.000 2.783 110 A HA -0.281 4.035 4.320 -0.007 0.000 0.292 110 A C 0.246 177.808 177.584 -0.037 0.000 1.495 110 A CA 0.402 52.402 52.037 -0.062 0.000 0.787 110 A CB -2.794 16.140 19.000 -0.110 0.000 1.017 110 A HN 0.465 nan 8.150 nan 0.000 0.516 111 F N 0.554 120.408 119.950 -0.161 0.000 2.529 111 F HA 0.489 5.010 4.527 -0.009 0.000 0.365 111 F C 0.808 176.587 175.800 -0.035 0.000 1.102 111 F CA 1.227 59.136 58.000 -0.153 0.000 1.271 111 F CB 0.524 39.380 39.000 -0.241 0.000 1.120 111 F HN 0.474 nan 8.300 nan 0.000 0.579 112 K N 4.186 124.023 120.400 -0.938 0.000 2.551 112 K HA 0.381 4.697 4.320 -0.007 0.000 0.269 112 K C -0.525 175.641 176.600 -0.723 0.000 0.949 112 K CA -0.966 55.026 56.287 -0.493 0.000 0.849 112 K CB 0.816 33.252 32.500 -0.107 0.000 1.411 112 K HN 0.491 nan 8.250 nan 0.000 0.432 113 c N 0.881 119.435 118.600 -0.077 0.000 2.435 113 c HA -0.044 4.521 4.570 -0.007 0.000 0.279 113 c C 1.155 175.235 174.090 -0.017 0.000 1.321 113 c CA 1.418 57.800 56.329 0.088 0.000 1.752 113 c CB -0.825 42.015 42.510 0.550 0.000 1.959 113 c HN 0.902 nan 8.230 nan 0.000 0.500 114 T N -4.138 110.384 114.554 -0.053 0.000 2.865 114 T HA 0.352 4.697 4.350 -0.007 0.000 0.294 114 T C 0.752 175.364 174.700 -0.147 0.000 1.119 114 T CA 0.387 62.414 62.100 -0.122 0.000 1.007 114 T CB 1.197 69.965 68.868 -0.167 0.000 1.225 114 T HN 0.181 nan 8.240 nan 0.000 0.515 115 T N -1.089 113.378 114.554 -0.144 0.000 3.007 115 T HA -0.013 4.332 4.350 -0.007 0.000 0.270 115 T C 1.624 176.251 174.700 -0.121 0.000 1.107 115 T CA 1.072 63.096 62.100 -0.126 0.000 1.118 115 T CB -0.599 68.205 68.868 -0.107 0.000 0.889 115 T HN 0.899 nan 8.240 nan 0.000 0.506 116 S N 0.230 115.837 115.700 -0.156 0.000 2.574 116 S HA 0.548 5.013 4.470 -0.007 0.000 0.242 116 S C 1.110 175.597 174.600 -0.189 0.000 0.982 116 S CA -0.429 57.673 58.200 -0.164 0.000 0.977 116 S CB -0.076 63.007 63.200 -0.196 0.000 0.814 116 S HN 0.609 nan 8.310 nan 0.000 0.464 117 G N 1.110 109.831 108.800 -0.131 0.000 2.546 117 G HA2 0.508 4.463 3.960 -0.007 0.000 0.239 117 G HA3 0.508 4.463 3.960 -0.007 0.000 0.239 117 G C -0.605 174.322 174.900 0.045 0.000 1.476 117 G CA -0.339 44.733 45.100 -0.046 0.000 1.064 117 G HN 0.605 nan 8.290 nan 0.000 0.561 118 S N -1.338 114.467 115.700 0.174 0.000 2.720 118 S HA 0.190 4.655 4.470 -0.007 0.000 0.278 118 S C 0.608 175.410 174.600 0.337 0.000 1.172 118 S CA -0.574 57.750 58.200 0.206 0.000 1.019 118 S CB 1.092 64.410 63.200 0.197 0.000 1.049 118 S HN 0.621 nan 8.310 nan 0.000 0.483 119 N N 3.269 122.134 118.700 0.275 0.000 2.309 119 N HA -0.120 4.615 4.740 -0.007 0.000 0.182 119 N C 0.430 176.153 175.510 0.356 0.000 1.018 119 N CA 1.250 54.513 53.050 0.355 0.000 0.876 119 N CB 0.013 38.627 38.487 0.212 0.000 0.972 119 N HN 0.658 nan 8.380 nan 0.000 0.434 120 D N 1.140 121.687 120.400 0.246 0.000 2.149 120 D HA -0.121 4.514 4.640 -0.007 0.000 0.198 120 D C 2.005 178.427 176.300 0.203 0.000 0.990 120 D CA 0.453 54.572 54.000 0.199 0.000 0.839 120 D CB -0.150 40.736 40.800 0.144 0.000 0.948 120 D HN 0.293 nan 8.370 nan 0.000 0.460 121 I N -0.445 120.248 120.570 0.204 0.000 2.208 121 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 121 I C 2.160 178.316 176.117 0.066 0.000 1.097 121 I CA 0.970 62.331 61.300 0.102 0.000 1.363 121 I CB -1.064 36.974 38.000 0.063 0.000 1.051 121 I HN 0.179 nan 8.210 nan 0.000 0.413 122 W N -0.142 121.364 121.300 0.343 0.000 2.436 122 W HA -0.124 4.534 4.660 -0.004 0.000 0.284 122 W C 2.604 179.366 176.519 0.405 0.000 1.225 122 W CA 0.430 58.062 57.345 0.479 0.000 1.271 122 W CB -0.265 29.642 29.460 0.746 0.000 1.114 122 W HN -0.005 nan 8.180 nan 0.000 0.559 123 M N -0.122 119.760 119.600 0.470 0.000 2.175 123 M HA -0.202 4.274 4.480 -0.007 0.000 0.264 123 M C 2.086 178.491 176.300 0.175 0.000 1.063 123 M CA 1.560 57.036 55.300 0.293 0.000 1.119 123 M CB -1.603 31.132 32.600 0.224 0.000 1.377 123 M HN 0.224 nan 8.290 nan 0.000 0.415 124 Q N 0.384 120.275 119.800 0.153 0.000 2.079 124 Q HA -0.178 4.157 4.340 -0.007 0.000 0.200 124 Q C 1.659 177.724 176.000 0.108 0.000 0.974 124 Q CA 1.435 57.297 55.803 0.099 0.000 0.840 124 Q CB 0.107 28.891 28.738 0.076 0.000 0.898 124 Q HN 0.423 nan 8.270 nan 0.000 0.430 125 N N 1.001 119.783 118.700 0.136 0.000 2.069 125 N HA -0.190 4.545 4.740 -0.007 0.000 0.191 125 N C 1.492 177.111 175.510 0.183 0.000 1.031 125 N CA 1.466 54.681 53.050 0.274 0.000 0.852 125 N CB -0.313 38.313 38.487 0.231 0.000 1.018 125 N HN 0.289 nan 8.380 nan 0.000 0.423 126 K N 0.473 120.814 120.400 -0.098 0.000 2.032 126 K HA -0.114 4.202 4.320 -0.007 0.000 0.209 126 K C 2.033 178.560 176.600 -0.123 0.000 1.048 126 K CA 1.702 57.653 56.287 -0.559 0.000 0.927 126 K CB -0.509 31.740 32.500 -0.419 0.000 0.712 126 K HN 0.183 nan 8.250 nan 0.000 0.441 127 G N 1.357 110.149 108.800 -0.014 0.000 2.446 127 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.217 127 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.217 127 G C 1.531 176.403 174.900 -0.047 0.000 1.168 127 G CA 0.917 46.021 45.100 0.006 0.000 0.771 127 G HN 0.246 nan 8.290 nan 0.000 0.551 128 L N -0.840 120.367 121.223 -0.026 0.000 2.046 128 L HA 0.021 4.356 4.340 -0.007 0.000 0.208 128 L C 2.551 179.279 176.870 -0.237 0.000 1.077 128 L CA 0.969 55.789 54.840 -0.032 0.000 0.747 128 L CB -0.432 41.723 42.059 0.159 0.000 0.896 128 L HN 0.253 nan 8.230 nan 0.000 0.432 129 F N 0.012 119.538 119.950 -0.706 0.000 2.075 129 F HA -0.277 4.247 4.527 -0.006 0.000 0.297 129 F C 2.328 177.633 175.800 -0.825 0.000 1.113 129 F CA 1.578 58.889 58.000 -1.148 0.000 1.218 129 F CB -0.460 37.812 39.000 -1.214 0.000 0.984 129 F HN -0.077 nan 8.300 nan 0.000 0.472 130 Y N 0.650 120.572 120.300 -0.629 0.000 2.352 130 Y HA -0.149 4.396 4.550 -0.008 0.000 0.292 130 Y C 2.620 177.880 175.900 -1.067 0.000 1.136 130 Y CA 1.647 59.139 58.100 -1.015 0.000 1.227 130 Y CB -1.256 36.704 38.460 -0.833 0.000 0.991 130 Y HN 0.056 nan 8.280 nan 0.000 0.545 131 T N -0.353 113.920 114.554 -0.467 0.000 2.684 131 T HA -0.203 4.143 4.350 -0.007 0.000 0.267 131 T C 1.829 176.293 174.700 -0.393 0.000 1.036 131 T CA 1.516 63.440 62.100 -0.292 0.000 1.148 131 T CB -0.142 68.635 68.868 -0.152 0.000 0.863 131 T HN 0.307 nan 8.240 nan 0.000 0.436 132 Q N 0.439 119.949 119.800 -0.482 0.000 2.123 132 Q HA 0.017 4.353 4.340 -0.007 0.000 0.199 132 Q C 2.698 178.398 176.000 -0.501 0.000 0.966 132 Q CA 0.799 56.339 55.803 -0.439 0.000 0.845 132 Q CB -0.828 27.670 28.738 -0.400 0.000 0.907 132 Q HN 0.406 nan 8.270 nan 0.000 0.439 133 V N 0.732 120.186 119.914 -0.767 0.000 2.287 133 V HA -0.269 3.846 4.120 -0.007 0.000 0.248 133 V C 2.136 178.062 176.094 -0.280 0.000 1.053 133 V CA 1.787 63.693 62.300 -0.656 0.000 1.027 133 V CB -0.813 30.440 31.823 -0.950 0.000 0.646 133 V HN 0.225 nan 8.190 nan 0.000 0.447 134 Y N 0.717 120.840 120.300 -0.295 0.000 2.200 134 Y HA -0.113 4.432 4.550 -0.008 0.000 0.290 134 Y C 2.441 178.294 175.900 -0.078 0.000 1.137 134 Y CA 0.726 58.758 58.100 -0.115 0.000 1.163 134 Y CB -0.963 37.517 38.460 0.034 0.000 0.988 134 Y HN 0.245 nan 8.280 nan 0.000 0.518 135 K N -0.043 120.247 120.400 -0.183 0.000 2.097 135 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 135 K C 1.733 178.260 176.600 -0.123 0.000 1.049 135 K CA 1.332 57.377 56.287 -0.403 0.000 0.933 135 K CB -0.147 32.002 32.500 -0.585 0.000 0.717 135 K HN 0.337 nan 8.250 nan 0.000 0.442 136 N N 0.048 118.701 118.700 -0.078 0.000 2.300 136 N HA -0.029 4.707 4.740 -0.007 0.000 0.179 136 N C 1.384 176.974 175.510 0.133 0.000 1.016 136 N CA 0.782 53.864 53.050 0.052 0.000 0.876 136 N CB 0.133 38.626 38.487 0.009 0.000 0.979 136 N HN 0.119 nan 8.380 nan 0.000 0.432 137 M N 0.428 120.089 119.600 0.102 0.000 2.659 137 M HA 0.123 4.599 4.480 -0.007 0.000 0.243 137 M C 1.634 177.969 176.300 0.058 0.000 1.111 137 M CA -0.078 55.313 55.300 0.153 0.000 1.070 137 M CB -0.940 31.842 32.600 0.304 0.000 1.525 137 M HN 0.013 nan 8.290 nan 0.000 0.517 138 A N 0.054 122.852 122.820 -0.037 0.000 2.169 138 A HA 0.133 4.449 4.320 -0.007 0.000 0.212 138 A C 1.760 179.178 177.584 -0.277 0.000 1.153 138 A CA 1.162 53.031 52.037 -0.279 0.000 0.756 138 A CB -0.226 18.482 19.000 -0.487 0.000 0.813 138 A HN 0.368 nan 8.150 nan 0.000 0.471 139 V N -5.942 113.889 119.914 -0.139 0.000 3.398 139 V HA 0.448 4.564 4.120 -0.007 0.000 0.298 139 V C -0.194 175.617 176.094 -0.471 0.000 1.496 139 V CA -0.558 61.602 62.300 -0.234 0.000 1.044 139 V CB -1.094 30.603 31.823 -0.210 0.000 0.880 139 V HN 0.232 nan 8.190 nan 0.000 0.443 140 Y N 0.191 120.468 120.300 -0.038 0.000 2.462 140 Y HA 0.657 5.203 4.550 -0.007 0.000 0.346 140 Y C 1.404 177.283 175.900 -0.034 0.000 0.976 140 Y CA -0.994 57.081 58.100 -0.041 0.000 1.044 140 Y CB 2.189 40.611 38.460 -0.064 0.000 1.230 140 Y HN -0.218 nan 8.280 nan 0.000 0.455 141 R N 0.263 120.835 120.500 0.119 0.000 2.093 141 R HA 0.042 4.378 4.340 -0.007 0.000 0.224 141 R C 0.219 176.543 176.300 0.040 0.000 1.101 141 R CA 0.762 56.894 56.100 0.054 0.000 0.979 141 R CB 0.253 30.569 30.300 0.027 0.000 0.877 141 R HN 0.394 nan 8.270 nan 0.000 0.441 142 S N 0.403 116.128 115.700 0.042 0.000 2.473 142 S HA 0.508 4.973 4.470 -0.007 0.000 0.307 142 S C -1.106 173.461 174.600 -0.055 0.000 1.094 142 S CA -0.781 57.403 58.200 -0.026 0.000 1.070 142 S CB 1.122 64.294 63.200 -0.046 0.000 1.019 142 S HN 0.167 nan 8.310 nan 0.000 0.480 143 L N 4.391 125.583 121.223 -0.052 0.000 2.385 143 L HA 0.834 5.170 4.340 -0.007 0.000 0.273 143 L C -0.433 176.384 176.870 -0.088 0.000 0.990 143 L CA 0.130 54.893 54.840 -0.129 0.000 0.821 143 L CB 2.166 44.092 42.059 -0.222 0.000 1.279 143 L HN 0.782 nan 8.230 nan 0.000 0.412 144 T N 2.350 116.825 114.554 -0.132 0.000 2.671 144 T HA 0.545 4.891 4.350 -0.007 0.000 0.300 144 T C -1.608 173.034 174.700 -0.096 0.000 1.238 144 T CA -0.356 61.729 62.100 -0.024 0.000 1.020 144 T CB 0.875 69.766 68.868 0.039 0.000 1.503 144 T HN 0.306 nan 8.240 nan 0.000 0.497 145 F N 1.483 121.504 119.950 0.118 0.000 2.450 145 F HA 0.669 5.192 4.527 -0.006 0.000 0.332 145 F C 0.189 176.053 175.800 0.107 0.000 1.093 145 F CA -0.366 57.736 58.000 0.170 0.000 1.003 145 F CB 1.968 41.182 39.000 0.356 0.000 1.151 145 F HN 0.402 nan 8.300 nan 0.000 0.474 146 V N 0.063 120.131 119.914 0.257 0.000 2.735 146 V HA 0.535 4.650 4.120 -0.007 0.000 0.310 146 V C -0.640 175.510 176.094 0.093 0.000 1.061 146 V CA -1.234 61.155 62.300 0.149 0.000 0.913 146 V CB 1.497 33.392 31.823 0.119 0.000 1.005 146 V HN 0.749 nan 8.190 nan 0.000 0.428 147 N N 1.562 120.277 118.700 0.025 0.000 2.492 147 N HA 0.451 5.187 4.740 -0.007 0.000 0.260 147 N C -0.694 174.813 175.510 -0.005 0.000 1.215 147 N CA -0.327 52.701 53.050 -0.037 0.000 0.923 147 N CB 1.499 39.949 38.487 -0.062 0.000 1.092 147 N HN 0.658 nan 8.380 nan 0.000 0.448 148 V N 4.275 124.175 119.914 -0.023 0.000 2.311 148 V HA 0.286 4.401 4.120 -0.007 0.000 0.275 148 V C -1.840 174.303 176.094 0.081 0.000 1.022 148 V CA -1.510 60.794 62.300 0.007 0.000 0.830 148 V CB 0.787 32.566 31.823 -0.073 0.000 1.012 148 V HN 0.652 nan 8.190 nan 0.000 0.452 149 P HA 0.309 nan 4.420 nan 0.000 0.275 149 P C -1.373 176.057 177.300 0.215 0.000 1.227 149 P CA -0.021 63.133 63.100 0.090 0.000 0.781 149 P CB 0.677 32.427 31.700 0.083 0.000 0.906 150 Y N -0.182 120.161 120.300 0.073 0.000 2.553 150 Y HA 0.709 5.254 4.550 -0.008 0.000 0.347 150 Y C -1.579 174.380 175.900 0.099 0.000 1.019 150 Y CA -1.547 56.620 58.100 0.113 0.000 1.032 150 Y CB 1.055 39.577 38.460 0.103 0.000 1.284 150 Y HN 0.082 nan 8.280 nan 0.000 0.466 151 V N 3.703 123.773 119.914 0.261 0.000 2.444 151 V HA 0.320 4.436 4.120 -0.007 0.000 0.294 151 V C -1.371 174.921 176.094 0.331 0.000 1.022 151 V CA -0.769 61.637 62.300 0.177 0.000 0.850 151 V CB 1.230 33.102 31.823 0.081 0.000 0.992 151 V HN 0.845 nan 8.190 nan 0.000 0.426 152 Y N 3.817 124.238 120.300 0.202 0.000 2.377 152 Y HA 0.405 4.951 4.550 -0.007 0.000 0.339 152 Y C 1.035 176.996 175.900 0.102 0.000 1.011 152 Y CA -0.174 58.036 58.100 0.183 0.000 1.093 152 Y CB 1.841 40.444 38.460 0.239 0.000 1.201 152 Y HN 0.680 nan 8.280 nan 0.000 0.455 153 N N 2.449 120.814 118.700 -0.559 0.000 2.392 153 N HA 0.064 4.799 4.740 -0.007 0.000 0.177 153 N C 0.749 175.996 175.510 -0.437 0.000 1.066 153 N CA 0.167 52.993 53.050 -0.374 0.000 0.895 153 N CB 0.245 38.578 38.487 -0.256 0.000 0.988 153 N HN 0.872 nan 8.380 nan 0.000 0.457 154 G N -0.363 107.896 108.800 -0.902 0.000 2.570 154 G HA2 0.056 4.011 3.960 -0.007 0.000 0.276 154 G HA3 0.056 4.011 3.960 -0.007 0.000 0.276 154 G C 0.484 175.366 174.900 -0.030 0.000 1.346 154 G CA -0.261 44.609 45.100 -0.385 0.000 1.034 154 G HN 0.070 nan 8.290 nan 0.000 0.512 155 S N -0.363 115.386 115.700 0.081 0.000 2.517 155 S HA 0.368 4.833 4.470 -0.007 0.000 0.214 155 S C 1.334 176.029 174.600 0.159 0.000 0.991 155 S CA 0.230 58.486 58.200 0.093 0.000 0.906 155 S CB 0.166 63.384 63.200 0.030 0.000 0.789 155 S HN 0.936 nan 8.310 nan 0.000 0.513 156 A N 2.131 125.103 122.820 0.255 0.000 2.520 156 A HA 0.334 4.650 4.320 -0.007 0.000 0.235 156 A C 0.457 178.138 177.584 0.160 0.000 1.065 156 A CA 0.147 52.298 52.037 0.190 0.000 0.764 156 A CB 0.233 19.331 19.000 0.164 0.000 1.002 156 A HN 0.207 nan 8.150 nan 0.000 0.502 157 Q N 0.521 120.368 119.800 0.078 0.000 2.252 157 Q HA 0.486 4.822 4.340 -0.007 0.000 0.256 157 Q C 0.389 176.403 176.000 0.023 0.000 1.020 157 Q CA -0.351 55.488 55.803 0.060 0.000 0.913 157 Q CB 1.266 30.036 28.738 0.054 0.000 1.286 157 Q HN 0.909 nan 8.270 nan 0.000 0.480 158 S N -0.394 115.332 115.700 0.043 0.000 2.579 158 S HA 0.380 4.845 4.470 -0.007 0.000 0.275 158 S C 0.018 174.649 174.600 0.051 0.000 1.345 158 S CA -0.327 57.902 58.200 0.048 0.000 1.031 158 S CB 0.943 64.189 63.200 0.078 0.000 0.892 158 S HN 0.547 nan 8.310 nan 0.000 0.529 159 T N 0.238 114.833 114.554 0.069 0.000 2.952 159 T HA 0.590 4.936 4.350 -0.007 0.000 0.305 159 T C -0.632 174.110 174.700 0.069 0.000 1.064 159 T CA -0.367 61.762 62.100 0.048 0.000 1.008 159 T CB 1.142 70.019 68.868 0.015 0.000 1.078 159 T HN 1.108 nan 8.240 nan 0.000 0.459 160 A N 4.730 127.575 122.820 0.043 0.000 2.922 160 A HA 0.434 4.749 4.320 -0.007 0.000 0.298 160 A C 1.151 178.725 177.584 -0.017 0.000 1.588 160 A CA -0.357 51.718 52.037 0.062 0.000 1.288 160 A CB -0.569 18.471 19.000 0.066 0.000 1.130 160 A HN 0.804 nan 8.150 nan 0.000 0.557 161 L N 1.984 123.106 121.223 -0.168 0.000 2.179 161 L HA 0.111 4.447 4.340 -0.007 0.000 0.208 161 L C 1.046 177.829 176.870 -0.145 0.000 1.096 161 L CA 1.195 55.834 54.840 -0.336 0.000 0.779 161 L CB 0.033 41.570 42.059 -0.870 0.000 0.922 161 L HN 0.614 nan 8.230 nan 0.000 0.443 162 c N 2.776 121.385 118.600 0.015 0.000 2.251 162 c HA 0.615 5.181 4.570 -0.007 0.000 0.323 162 c C -0.374 173.877 174.090 0.268 0.000 1.241 162 c CA -0.718 55.731 56.329 0.200 0.000 1.601 162 c CB -1.393 41.311 42.510 0.323 0.000 2.251 162 c HN 0.556 nan 8.230 nan 0.000 0.488 163 K N 3.460 123.964 120.400 0.174 0.000 2.578 163 K HA 0.633 4.949 4.320 -0.007 0.000 0.269 163 K C -1.476 175.126 176.600 0.004 0.000 0.941 163 K CA -0.413 55.994 56.287 0.200 0.000 0.847 163 K CB 1.342 33.925 32.500 0.140 0.000 1.397 163 K HN 0.398 nan 8.250 nan 0.000 0.422 164 S N 0.902 116.649 115.700 0.078 0.000 2.706 164 S HA 0.576 5.041 4.470 -0.007 0.000 0.270 164 S C 0.381 175.006 174.600 0.043 0.000 1.163 164 S CA 0.597 58.758 58.200 -0.066 0.000 1.042 164 S CB 0.765 63.754 63.200 -0.350 0.000 1.079 164 S HN 1.359 nan 8.310 nan 0.000 0.474 165 G N 4.193 112.994 108.800 0.002 0.000 2.629 165 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.313 165 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.313 165 G C 1.177 176.097 174.900 0.033 0.000 1.217 165 G CA 1.187 46.291 45.100 0.007 0.000 0.994 165 G HN 1.864 nan 8.290 nan 0.000 0.549 166 S N -0.039 115.679 115.700 0.030 0.000 2.558 166 S HA 0.455 4.921 4.470 -0.007 0.000 0.217 166 S C 1.011 175.628 174.600 0.027 0.000 0.975 166 S CA 0.650 58.868 58.200 0.030 0.000 0.912 166 S CB 0.079 63.292 63.200 0.023 0.000 0.776 166 S HN 0.617 nan 8.310 nan 0.000 0.526 167 L N 2.613 123.857 121.223 0.034 0.000 2.260 167 L HA 0.510 4.845 4.340 -0.007 0.000 0.289 167 L C -1.084 175.921 176.870 0.225 0.000 1.057 167 L CA -0.640 54.180 54.840 -0.034 0.000 0.811 167 L CB 1.576 43.439 42.059 -0.327 0.000 1.184 167 L HN 0.053 nan 8.230 nan 0.000 0.429 168 V N 4.979 125.059 119.914 0.277 0.000 2.407 168 V HA 0.247 4.362 4.120 -0.007 0.000 0.291 168 V C -0.001 176.321 176.094 0.380 0.000 1.018 168 V CA -0.670 61.821 62.300 0.318 0.000 0.842 168 V CB 1.913 33.841 31.823 0.176 0.000 0.996 168 V HN 0.461 nan 8.190 nan 0.000 0.426 169 L N 5.348 126.756 121.223 0.308 0.000 2.499 169 L HA 0.255 4.590 4.340 -0.007 0.000 0.273 169 L C 1.141 177.992 176.870 -0.033 0.000 1.195 169 L CA 0.763 55.571 54.840 -0.054 0.000 0.882 169 L CB 0.501 42.556 42.059 -0.008 0.000 1.133 169 L HN 0.876 nan 8.230 nan 0.000 0.483 170 N N 1.584 120.193 118.700 -0.151 0.000 2.143 170 N HA 0.109 4.844 4.740 -0.007 0.000 0.222 170 N C -0.630 174.753 175.510 -0.211 0.000 1.264 170 N CA -0.274 52.701 53.050 -0.125 0.000 0.897 170 N CB 0.043 38.476 38.487 -0.090 0.000 1.092 170 N HN 0.516 nan 8.380 nan 0.000 0.516 171 N N 1.514 120.045 118.700 -0.281 0.000 2.500 171 N HA 0.404 5.140 4.740 -0.007 0.000 0.291 171 N C -3.086 172.298 175.510 -0.209 0.000 1.092 171 N CA -1.416 51.426 53.050 -0.347 0.000 0.890 171 N CB 2.716 40.871 38.487 -0.554 0.000 1.466 171 N HN -0.107 nan 8.380 nan 0.000 0.507 172 P HA 0.181 nan 4.420 nan 0.000 0.272 172 P C -0.724 176.360 177.300 -0.359 0.000 1.230 172 P CA -0.396 62.525 63.100 -0.299 0.000 0.788 172 P CB 0.642 32.196 31.700 -0.242 0.000 0.949 173 A N 1.919 124.525 122.820 -0.356 0.000 2.371 173 A HA 0.355 4.671 4.320 -0.007 0.000 0.257 173 A C -0.670 176.704 177.584 -0.351 0.000 1.089 173 A CA -0.097 51.769 52.037 -0.285 0.000 0.794 173 A CB -0.455 18.411 19.000 -0.224 0.000 1.029 173 A HN 0.465 nan 8.150 nan 0.000 0.488 174 Y N 1.468 121.698 120.300 -0.116 0.000 2.330 174 Y HA 0.445 4.990 4.550 -0.007 0.000 0.336 174 Y C 0.260 176.091 175.900 -0.116 0.000 1.036 174 Y CA -0.756 57.280 58.100 -0.106 0.000 1.125 174 Y CB 1.236 39.643 38.460 -0.088 0.000 1.194 174 Y HN 0.356 nan 8.280 nan 0.000 0.469 175 I N 3.078 123.648 120.570 0.000 0.000 2.336 175 I HA 0.422 4.587 4.170 -0.007 0.000 0.292 175 I C 0.560 176.661 176.117 -0.027 0.000 0.991 175 I CA -1.071 60.153 61.300 -0.126 0.000 1.227 175 I CB 0.764 38.491 38.000 -0.455 0.000 1.366 175 I HN 0.706 nan 8.210 nan 0.000 0.466 176 A N 6.975 129.792 122.820 -0.005 0.000 2.406 176 A HA 0.249 4.565 4.320 -0.007 0.000 0.243 176 A C 0.704 178.347 177.584 0.098 0.000 1.082 176 A CA -0.310 51.769 52.037 0.069 0.000 0.786 176 A CB 0.245 19.280 19.000 0.058 0.000 1.029 176 A HN 0.815 nan 8.150 nan 0.000 0.495 177 R N 0.630 121.234 120.500 0.173 0.000 2.590 177 R HA 0.094 4.430 4.340 -0.007 0.000 0.274 177 R C -0.291 176.028 176.300 0.032 0.000 1.061 177 R CA -0.248 55.898 56.100 0.078 0.000 1.081 177 R CB 0.351 30.691 30.300 0.068 0.000 0.984 177 R HN 0.742 nan 8.270 nan 0.000 0.448 178 E N 2.188 122.403 120.200 0.025 0.000 2.408 178 E HA -0.014 4.332 4.350 -0.007 0.000 0.259 178 E C 0.904 177.457 176.600 -0.078 0.000 1.110 178 E CA 0.556 56.956 56.400 0.000 0.000 0.929 178 E CB 0.844 30.513 29.700 -0.053 0.000 0.971 178 E HN 0.788 nan 8.360 nan 0.000 0.438 179 A N 3.520 126.279 122.820 -0.101 0.000 1.892 179 A HA -0.303 4.012 4.320 -0.007 0.000 0.218 179 A C 1.573 179.063 177.584 -0.157 0.000 1.188 179 A CA 2.393 54.369 52.037 -0.102 0.000 0.631 179 A CB -0.946 18.001 19.000 -0.088 0.000 0.822 179 A HN 0.788 nan 8.150 nan 0.000 0.447 180 N N -1.922 116.596 118.700 -0.303 0.000 2.512 180 N HA 0.047 4.782 4.740 -0.007 0.000 0.183 180 N C -0.345 174.959 175.510 -0.343 0.000 1.073 180 N CA 0.261 53.092 53.050 -0.365 0.000 0.911 180 N CB -0.164 38.003 38.487 -0.533 0.000 0.964 180 N HN 0.376 nan 8.380 nan 0.000 0.447 181 F N -0.031 119.849 119.950 -0.118 0.000 2.404 181 F HA 0.477 4.999 4.527 -0.008 0.000 0.339 181 F C 1.419 177.156 175.800 -0.105 0.000 1.105 181 F CA -1.299 56.635 58.000 -0.111 0.000 1.087 181 F CB 1.723 40.595 39.000 -0.213 0.000 1.143 181 F HN -0.036 nan 8.300 nan 0.000 0.491 182 G N 0.581 109.471 108.800 0.151 0.000 3.159 182 G HA2 0.229 4.185 3.960 -0.007 0.000 0.232 182 G HA3 0.229 4.185 3.960 -0.007 0.000 0.232 182 G C -0.457 174.460 174.900 0.028 0.000 1.116 182 G CA 0.061 45.197 45.100 0.059 0.000 0.767 182 G HN 0.641 nan 8.290 nan 0.000 0.547 183 D N -2.077 118.335 120.400 0.021 0.000 2.867 183 D HA 0.324 4.959 4.640 -0.007 0.000 0.308 183 D C -0.783 175.304 176.300 -0.355 0.000 1.202 183 D CA -1.075 52.894 54.000 -0.052 0.000 1.035 183 D CB 0.484 41.428 40.800 0.239 0.000 1.427 183 D HN -0.105 nan 8.370 nan 0.000 0.570 184 Y N -1.226 118.837 120.300 -0.395 0.000 2.720 184 Y HA 0.278 4.824 4.550 -0.007 0.000 0.268 184 Y C -0.057 175.306 175.900 -0.894 0.000 1.142 184 Y CA -0.501 57.058 58.100 -0.903 0.000 1.193 184 Y CB 0.207 37.759 38.460 -1.512 0.000 1.176 184 Y HN 0.316 nan 8.280 nan 0.000 0.542 185 Y N -1.026 119.195 120.300 -0.131 0.000 2.470 185 Y HA 0.071 4.617 4.550 -0.007 0.000 0.284 185 Y C 0.363 176.150 175.900 -0.189 0.000 1.188 185 Y CA -1.339 56.717 58.100 -0.073 0.000 1.269 185 Y CB -1.032 37.474 38.460 0.077 0.000 1.094 185 Y HN 0.141 nan 8.280 nan 0.000 0.518 186 Y N -0.868 119.331 120.300 -0.167 0.000 2.326 186 Y HA 0.527 5.072 4.550 -0.008 0.000 0.324 186 Y C 0.066 175.840 175.900 -0.210 0.000 1.291 186 Y CA -2.299 55.584 58.100 -0.361 0.000 1.348 186 Y CB 0.589 38.414 38.460 -1.059 0.000 1.294 186 Y HN -0.172 nan 8.280 nan 0.000 0.525 187 K N 2.497 122.941 120.400 0.072 0.000 2.358 187 K HA 0.656 4.971 4.320 -0.007 0.000 0.260 187 K C -1.619 175.082 176.600 0.169 0.000 0.956 187 K CA -0.769 55.563 56.287 0.076 0.000 0.834 187 K CB 1.198 33.714 32.500 0.028 0.000 1.102 187 K HN 0.841 nan 8.250 nan 0.000 0.431 188 V N 0.441 120.483 119.914 0.214 0.000 3.130 188 V HA 0.684 4.799 4.120 -0.007 0.000 0.310 188 V C -1.282 174.951 176.094 0.232 0.000 1.158 188 V CA -0.873 61.577 62.300 0.251 0.000 1.029 188 V CB 1.746 33.791 31.823 0.369 0.000 1.057 188 V HN 0.957 nan 8.190 nan 0.000 0.436 189 E N 1.843 122.196 120.200 0.256 0.000 2.408 189 E HA 0.884 5.230 4.350 -0.007 0.000 0.275 189 E C -0.955 175.836 176.600 0.319 0.000 0.935 189 E CA -1.018 55.532 56.400 0.250 0.000 0.775 189 E CB 2.466 32.278 29.700 0.187 0.000 1.277 189 E HN 1.448 nan 8.360 nan 0.000 0.455 190 A N 1.279 124.284 122.820 0.309 0.000 2.469 190 A HA 0.489 4.804 4.320 -0.007 0.000 0.299 190 A C -1.430 176.324 177.584 0.284 0.000 1.098 190 A CA -0.773 51.464 52.037 0.333 0.000 0.737 190 A CB 1.878 21.091 19.000 0.355 0.000 1.312 190 A HN 0.672 nan 8.150 nan 0.000 0.414 191 D N 0.982 121.541 120.400 0.265 0.000 2.256 191 D HA 0.575 5.210 4.640 -0.007 0.000 0.240 191 D C -1.305 175.175 176.300 0.299 0.000 1.062 191 D CA -0.014 54.104 54.000 0.198 0.000 0.832 191 D CB 0.864 41.733 40.800 0.115 0.000 1.135 191 D HN 0.364 nan 8.370 nan 0.000 0.484 192 F N 2.676 122.704 119.950 0.130 0.000 2.532 192 F HA 0.578 5.101 4.527 -0.006 0.000 0.321 192 F C -1.882 174.016 175.800 0.164 0.000 1.089 192 F CA -1.242 56.821 58.000 0.105 0.000 0.926 192 F CB 1.228 40.195 39.000 -0.056 0.000 1.168 192 F HN 0.133 nan 8.300 nan 0.000 0.459 193 Y N 4.986 125.354 120.300 0.114 0.000 2.331 193 Y HA 0.665 5.211 4.550 -0.007 0.000 0.334 193 Y C -1.740 174.147 175.900 -0.023 0.000 0.960 193 Y CA -1.776 56.328 58.100 0.007 0.000 1.130 193 Y CB 1.530 39.990 38.460 -0.000 0.000 1.164 193 Y HN 0.774 nan 8.280 nan 0.000 0.458 194 L N 6.894 127.732 121.223 -0.640 0.000 2.272 194 L HA 0.672 5.008 4.340 -0.007 0.000 0.289 194 L C -0.385 175.899 176.870 -0.978 0.000 1.032 194 L CA -0.541 53.760 54.840 -0.899 0.000 0.810 194 L CB 1.130 42.444 42.059 -1.242 0.000 1.205 194 L HN 0.774 nan 8.230 nan 0.000 0.422 195 S N 0.423 115.798 115.700 -0.543 0.000 2.579 195 S HA 0.824 5.290 4.470 -0.007 0.000 0.272 195 S C 0.266 174.952 174.600 0.145 0.000 1.141 195 S CA 0.010 58.103 58.200 -0.178 0.000 0.843 195 S CB 2.167 65.212 63.200 -0.258 0.000 1.122 195 S HN 0.965 nan 8.310 nan 0.000 0.468 196 G N -0.429 108.450 108.800 0.132 0.000 2.195 196 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.224 196 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.224 196 G C 0.147 175.034 174.900 -0.022 0.000 0.990 196 G CA -0.015 45.126 45.100 0.068 0.000 0.639 196 G HN 1.373 nan 8.290 nan 0.000 0.514 197 c N -0.150 118.388 118.600 -0.102 0.000 2.994 197 c HA 0.675 5.240 4.570 -0.007 0.000 0.304 197 c C 1.086 174.942 174.090 -0.391 0.000 1.273 197 c CA -0.404 55.663 56.329 -0.436 0.000 1.537 197 c CB 1.794 43.695 42.510 -1.015 0.000 2.001 197 c HN 0.248 nan 8.230 nan 0.000 0.471 198 D N 0.386 120.573 120.400 -0.356 0.000 2.123 198 D HA 0.013 4.648 4.640 -0.007 0.000 0.200 198 D C 0.577 176.727 176.300 -0.250 0.000 0.976 198 D CA 1.456 55.339 54.000 -0.195 0.000 0.831 198 D CB 0.368 41.136 40.800 -0.053 0.000 0.974 198 D HN 0.653 nan 8.370 nan 0.000 0.469 199 E N -1.012 118.851 120.200 -0.560 0.000 2.433 199 E HA 0.372 4.718 4.350 -0.007 0.000 0.278 199 E C -1.176 175.009 176.600 -0.691 0.000 0.976 199 E CA -0.661 55.492 56.400 -0.412 0.000 0.793 199 E CB 2.059 31.590 29.700 -0.282 0.000 1.311 199 E HN -0.004 nan 8.360 nan 0.000 0.460 200 Y N -0.042 120.162 120.300 -0.160 0.000 2.406 200 Y HA 0.479 5.024 4.550 -0.008 0.000 0.340 200 Y C 0.015 175.846 175.900 -0.114 0.000 0.975 200 Y CA -0.863 57.154 58.100 -0.138 0.000 1.056 200 Y CB 1.659 40.050 38.460 -0.115 0.000 1.210 200 Y HN 0.262 nan 8.280 nan 0.000 0.448 201 I N 5.134 125.723 120.570 0.032 0.000 2.304 201 I HA 0.484 4.650 4.170 -0.007 0.000 0.291 201 I C -0.464 175.805 176.117 0.253 0.000 1.018 201 I CA -0.902 60.424 61.300 0.045 0.000 1.260 201 I CB 0.698 38.611 38.000 -0.145 0.000 1.390 201 I HN 0.397 nan 8.210 nan 0.000 0.475 202 V N 4.843 124.884 119.914 0.211 0.000 2.914 202 V HA 0.746 4.861 4.120 -0.007 0.000 0.314 202 V C -2.833 173.389 176.094 0.214 0.000 1.084 202 V CA -2.374 60.053 62.300 0.211 0.000 0.963 202 V CB 1.969 33.739 31.823 -0.088 0.000 1.025 202 V HN 0.459 nan 8.190 nan 0.000 0.432 203 P HA 0.532 nan 4.420 nan 0.000 0.292 203 P C -1.276 175.951 177.300 -0.122 0.000 1.283 203 P CA -0.443 62.609 63.100 -0.079 0.000 0.835 203 P CB 1.972 33.654 31.700 -0.031 0.000 1.017 204 L N 4.838 125.875 121.223 -0.310 0.000 2.343 204 L HA 0.519 4.854 4.340 -0.007 0.000 0.278 204 L C -1.269 175.263 176.870 -0.563 0.000 0.996 204 L CA -0.411 54.125 54.840 -0.506 0.000 0.831 204 L CB 0.469 42.145 42.059 -0.639 0.000 1.232 204 L HN 0.436 nan 8.230 nan 0.000 0.413 205 c N 5.110 123.337 118.600 -0.621 0.000 2.898 205 c HA 0.848 5.414 4.570 -0.007 0.000 0.304 205 c C -0.257 173.329 174.090 -0.840 0.000 1.237 205 c CA -1.104 54.661 56.329 -0.939 0.000 1.529 205 c CB 1.363 42.913 42.510 -1.600 0.000 2.021 205 c HN 0.881 nan 8.230 nan 0.000 0.474 206 I N -2.253 117.809 120.570 -0.847 0.000 3.006 206 I HA 0.643 4.809 4.170 -0.007 0.000 0.306 206 I C -1.313 174.682 176.117 -0.203 0.000 1.250 206 I CA -0.740 60.346 61.300 -0.357 0.000 0.996 206 I CB 1.244 39.137 38.000 -0.179 0.000 1.261 206 I HN 0.383 nan 8.210 nan 0.000 0.442 207 F N 2.805 122.945 119.950 0.316 0.000 2.502 207 F HA 0.250 4.773 4.527 -0.008 0.000 0.371 207 F C 0.717 176.576 175.800 0.099 0.000 1.083 207 F CA 0.241 58.465 58.000 0.374 0.000 1.174 207 F CB 0.068 39.370 39.000 0.502 0.000 1.096 207 F HN 0.492 nan 8.300 nan 0.000 0.545 208 N N 3.078 121.909 118.700 0.219 0.000 2.678 208 N HA 0.562 5.298 4.740 -0.007 0.000 0.231 208 N C -0.309 175.154 175.510 -0.079 0.000 1.038 208 N CA 0.045 53.119 53.050 0.041 0.000 0.932 208 N CB 0.485 38.986 38.487 0.022 0.000 1.176 208 N HN 0.793 nan 8.380 nan 0.000 0.511 209 G N 1.509 110.121 108.800 -0.314 0.000 2.328 209 G HA2 0.057 4.013 3.960 -0.007 0.000 0.299 209 G HA3 0.057 4.013 3.960 -0.007 0.000 0.299 209 G C -1.584 172.934 174.900 -0.638 0.000 1.435 209 G CA -0.849 43.813 45.100 -0.731 0.000 0.865 209 G HN 0.193 nan 8.290 nan 0.000 0.601 210 K N 0.711 120.843 120.400 -0.446 0.000 2.262 210 K HA 0.254 4.570 4.320 -0.007 0.000 0.288 210 K C -0.900 175.788 176.600 0.148 0.000 1.090 210 K CA -0.268 55.980 56.287 -0.066 0.000 0.918 210 K CB 0.589 33.065 32.500 -0.040 0.000 1.139 210 K HN 0.370 nan 8.250 nan 0.000 0.462 211 F N 4.201 124.175 119.950 0.040 0.000 2.390 211 F HA 0.141 4.664 4.527 -0.007 0.000 0.361 211 F C 0.035 175.913 175.800 0.130 0.000 1.124 211 F CA -1.250 56.841 58.000 0.151 0.000 1.149 211 F CB 0.556 39.564 39.000 0.013 0.000 1.160 211 F HN 0.300 nan 8.300 nan 0.000 0.501 212 L N 6.117 127.314 121.223 -0.045 0.000 2.313 212 L HA 0.384 4.720 4.340 -0.007 0.000 0.282 212 L C -0.476 176.370 176.870 -0.040 0.000 1.092 212 L CA 0.501 55.168 54.840 -0.288 0.000 0.831 212 L CB 0.731 42.524 42.059 -0.444 0.000 1.159 212 L HN 0.535 nan 8.230 nan 0.000 0.442 213 S N 5.316 121.092 115.700 0.127 0.000 2.677 213 S HA 0.324 4.790 4.470 -0.007 0.000 0.283 213 S C -0.113 174.601 174.600 0.190 0.000 1.159 213 S CA -0.717 57.615 58.200 0.219 0.000 1.001 213 S CB 0.323 63.732 63.200 0.350 0.000 1.032 213 S HN 0.873 nan 8.310 nan 0.000 0.487 214 N N 3.717 122.477 118.700 0.099 0.000 2.689 214 N HA -0.274 4.462 4.740 -0.007 0.000 0.263 214 N C 0.440 175.971 175.510 0.037 0.000 0.987 214 N CA 1.350 54.443 53.050 0.072 0.000 0.782 214 N CB -0.930 37.623 38.487 0.110 0.000 0.903 214 N HN 1.341 nan 8.380 nan 0.000 0.547 215 T N -3.728 110.799 114.554 -0.045 0.000 7.013 215 T HA -0.266 4.079 4.350 -0.007 0.000 0.288 215 T C -0.247 174.377 174.700 -0.127 0.000 2.146 215 T CA 1.803 63.858 62.100 -0.075 0.000 3.498 215 T CB -1.331 67.534 68.868 -0.005 0.000 1.517 215 T HN 0.621 nan 8.240 nan 0.000 1.113 216 K N 0.517 120.827 120.400 -0.151 0.000 2.259 216 K HA 0.622 4.937 4.320 -0.007 0.000 0.252 216 K C -1.217 175.100 176.600 -0.471 0.000 0.936 216 K CA -0.831 55.306 56.287 -0.249 0.000 0.810 216 K CB 1.406 33.769 32.500 -0.228 0.000 1.143 216 K HN 0.225 nan 8.250 nan 0.000 0.427 217 Y N 1.540 121.682 120.300 -0.263 0.000 2.341 217 Y HA 0.235 4.781 4.550 -0.007 0.000 0.340 217 Y C -0.422 175.288 175.900 -0.317 0.000 0.997 217 Y CA -0.404 57.594 58.100 -0.170 0.000 1.149 217 Y CB 0.613 39.036 38.460 -0.061 0.000 1.171 217 Y HN 0.416 nan 8.280 nan 0.000 0.494 218 Y N 1.469 121.869 120.300 0.167 0.000 2.453 218 Y HA 0.371 4.916 4.550 -0.008 0.000 0.326 218 Y C -0.074 175.856 175.900 0.051 0.000 1.186 218 Y CA -1.102 57.025 58.100 0.044 0.000 1.200 218 Y CB 1.241 39.627 38.460 -0.124 0.000 1.247 218 Y HN 0.472 nan 8.280 nan 0.000 0.482 219 D N 1.626 122.140 120.400 0.191 0.000 2.446 219 D HA 0.060 4.696 4.640 -0.007 0.000 0.251 219 D C -1.204 175.128 176.300 0.055 0.000 1.137 219 D CA -0.450 53.605 54.000 0.092 0.000 0.890 219 D CB 1.357 42.200 40.800 0.072 0.000 1.071 219 D HN 0.536 nan 8.370 nan 0.000 0.528 220 D N 1.030 121.448 120.400 0.031 0.000 2.472 220 D HA 0.034 4.670 4.640 -0.007 0.000 0.237 220 D C -0.566 175.722 176.300 -0.020 0.000 1.141 220 D CA 0.680 54.676 54.000 -0.008 0.000 0.875 220 D CB 0.860 41.703 40.800 0.072 0.000 1.192 220 D HN 0.151 nan 8.370 nan 0.000 0.450 221 S N 2.068 117.733 115.700 -0.058 0.000 2.619 221 S HA 0.465 4.931 4.470 -0.007 0.000 0.280 221 S C -1.482 173.054 174.600 -0.106 0.000 1.150 221 S CA -0.743 57.415 58.200 -0.069 0.000 0.978 221 S CB 1.328 64.471 63.200 -0.096 0.000 1.041 221 S HN 0.411 nan 8.310 nan 0.000 0.485 222 Q N 3.145 122.914 119.800 -0.051 0.000 2.271 222 Q HA 0.591 4.927 4.340 -0.007 0.000 0.268 222 Q C -2.297 173.805 176.000 0.169 0.000 1.021 222 Q CA -0.469 55.314 55.803 -0.033 0.000 0.802 222 Q CB 1.024 29.699 28.738 -0.104 0.000 1.282 222 Q HN 0.683 nan 8.270 nan 0.000 0.431 223 Y N 2.351 122.652 120.300 0.002 0.000 2.468 223 Y HA 0.571 5.117 4.550 -0.007 0.000 0.342 223 Y C -0.819 175.273 175.900 0.320 0.000 1.021 223 Y CA -1.206 56.940 58.100 0.077 0.000 1.079 223 Y CB 1.224 39.753 38.460 0.114 0.000 1.226 223 Y HN 0.489 nan 8.280 nan 0.000 0.460 224 Y N 2.412 122.976 120.300 0.439 0.000 2.429 224 Y HA 0.509 5.054 4.550 -0.008 0.000 0.342 224 Y C -0.839 175.428 175.900 0.613 0.000 1.004 224 Y CA -2.290 56.119 58.100 0.515 0.000 1.075 224 Y CB 1.699 40.448 38.460 0.481 0.000 1.214 224 Y HN 0.446 nan 8.280 nan 0.000 0.455 225 F N 4.029 124.290 119.950 0.518 0.000 2.536 225 F HA 0.394 4.916 4.527 -0.008 0.000 0.322 225 F C -0.695 175.191 175.800 0.144 0.000 1.144 225 F CA -1.254 56.923 58.000 0.295 0.000 0.924 225 F CB 1.106 40.218 39.000 0.186 0.000 1.181 225 F HN 0.456 nan 8.300 nan 0.000 0.438 226 N N 5.882 124.346 118.700 -0.394 0.000 2.401 226 N HA 0.103 4.839 4.740 -0.007 0.000 0.255 226 N C 0.636 175.437 175.510 -1.182 0.000 1.110 226 N CA 0.199 52.704 53.050 -0.908 0.000 0.949 226 N CB 0.986 39.137 38.487 -0.559 0.000 1.110 226 N HN 0.802 nan 8.380 nan 0.000 0.490 227 K N 1.889 121.674 120.400 -1.025 0.000 2.362 227 K HA -0.057 4.258 4.320 -0.007 0.000 0.200 227 K C 0.195 176.511 176.600 -0.473 0.000 1.046 227 K CA 0.974 56.781 56.287 -0.800 0.000 0.952 227 K CB 0.494 32.760 32.500 -0.391 0.000 0.753 227 K HN 0.563 nan 8.250 nan 0.000 0.466 228 D N -0.820 119.327 120.400 -0.421 0.000 2.431 228 D HA -0.046 4.590 4.640 -0.007 0.000 0.227 228 D C 1.849 178.035 176.300 -0.190 0.000 1.030 228 D CA 1.137 54.994 54.000 -0.239 0.000 0.897 228 D CB 0.427 41.116 40.800 -0.185 0.000 1.058 228 D HN 0.232 nan 8.370 nan 0.000 0.500 229 T N -2.028 112.389 114.554 -0.228 0.000 3.043 229 T HA 0.194 4.540 4.350 -0.007 0.000 0.263 229 T C 1.782 176.418 174.700 -0.107 0.000 1.094 229 T CA 1.121 63.144 62.100 -0.129 0.000 1.127 229 T CB 0.258 69.073 68.868 -0.087 0.000 0.905 229 T HN 0.176 nan 8.240 nan 0.000 0.490 230 G N 0.865 109.551 108.800 -0.190 0.000 2.148 230 G HA2 -0.225 3.730 3.960 -0.007 0.000 0.254 230 G HA3 -0.225 3.730 3.960 -0.007 0.000 0.254 230 G C 0.058 175.031 174.900 0.122 0.000 0.981 230 G CA 0.039 45.140 45.100 0.001 0.000 0.670 230 G HN 0.754 nan 8.290 nan 0.000 0.528 231 V N 0.964 120.860 119.914 -0.030 0.000 2.530 231 V HA 0.537 4.653 4.120 -0.007 0.000 0.282 231 V C 0.714 176.791 176.094 -0.028 0.000 1.048 231 V CA -0.244 61.993 62.300 -0.104 0.000 0.997 231 V CB 1.339 33.013 31.823 -0.248 0.000 0.987 231 V HN 0.277 nan 8.190 nan 0.000 0.477 232 I N 5.571 126.081 120.570 -0.099 0.000 2.354 232 I HA 0.414 4.579 4.170 -0.007 0.000 0.292 232 I C -0.696 175.235 176.117 -0.311 0.000 0.989 232 I CA -0.080 61.199 61.300 -0.034 0.000 1.188 232 I CB 1.165 39.109 38.000 -0.092 0.000 1.342 232 I HN 0.459 nan 8.210 nan 0.000 0.457 233 Y N 4.444 124.793 120.300 0.081 0.000 2.328 233 Y HA 0.764 5.310 4.550 -0.007 0.000 0.333 233 Y C 0.607 176.448 175.900 -0.098 0.000 0.958 233 Y CA -0.883 57.218 58.100 0.002 0.000 1.167 233 Y CB 1.876 40.381 38.460 0.075 0.000 1.151 233 Y HN 0.620 nan 8.280 nan 0.000 0.470 234 G N 3.017 111.771 108.800 -0.078 0.000 2.619 234 G HA2 0.792 4.747 3.960 -0.007 0.000 0.296 234 G HA3 0.792 4.747 3.960 -0.007 0.000 0.296 234 G C -1.944 172.903 174.900 -0.089 0.000 1.334 234 G CA -0.946 44.083 45.100 -0.118 0.000 0.934 234 G HN 0.511 nan 8.290 nan 0.000 0.476 235 L N 1.229 122.429 121.223 -0.039 0.000 2.438 235 L HA 0.427 4.762 4.340 -0.007 0.000 0.270 235 L C -1.190 175.662 176.870 -0.030 0.000 0.972 235 L CA -1.010 53.758 54.840 -0.119 0.000 0.831 235 L CB 2.472 44.350 42.059 -0.302 0.000 1.273 235 L HN 0.348 nan 8.230 nan 0.000 0.405 236 N N 0.793 119.484 118.700 -0.016 0.000 2.361 236 N HA 0.300 5.035 4.740 -0.007 0.000 0.302 236 N C -0.518 174.976 175.510 -0.027 0.000 1.074 236 N CA -0.279 52.774 53.050 0.005 0.000 0.850 236 N CB 2.190 40.705 38.487 0.047 0.000 1.228 236 N HN 0.426 nan 8.380 nan 0.000 0.491 237 S N -0.118 115.570 115.700 -0.020 0.000 2.537 237 S HA 0.126 4.591 4.470 -0.007 0.000 0.286 237 S C 1.020 175.610 174.600 -0.017 0.000 1.299 237 S CA 0.235 58.421 58.200 -0.023 0.000 1.067 237 S CB 0.019 63.212 63.200 -0.012 0.000 0.864 237 S HN 0.688 nan 8.310 nan 0.000 0.494 238 T N 1.030 115.571 114.554 -0.022 0.000 2.969 238 T HA 0.292 4.638 4.350 -0.007 0.000 0.258 238 T C 0.214 174.904 174.700 -0.016 0.000 0.962 238 T CA -0.421 61.670 62.100 -0.014 0.000 0.903 238 T CB -0.058 68.806 68.868 -0.007 0.000 1.177 238 T HN 0.518 nan 8.240 nan 0.000 0.511 239 E N 2.724 122.910 120.200 -0.023 0.000 2.413 239 E HA 0.134 4.480 4.350 -0.007 0.000 0.263 239 E C 1.059 177.635 176.600 -0.041 0.000 1.015 239 E CA 0.676 57.064 56.400 -0.020 0.000 0.916 239 E CB 1.454 31.147 29.700 -0.011 0.000 0.947 239 E HN 0.591 nan 8.360 nan 0.000 0.440 240 T N -1.139 113.401 114.554 -0.023 0.000 3.040 240 T HA 0.151 4.496 4.350 -0.007 0.000 0.250 240 T C 1.315 175.997 174.700 -0.031 0.000 1.058 240 T CA -0.327 61.750 62.100 -0.038 0.000 0.988 240 T CB -0.294 68.556 68.868 -0.030 0.000 0.993 240 T HN 0.481 nan 8.240 nan 0.000 0.519 241 I N 1.668 122.248 120.570 0.017 0.000 2.754 241 I HA 0.340 4.506 4.170 -0.007 0.000 0.285 241 I C 1.207 177.409 176.117 0.141 0.000 1.166 241 I CA -0.315 61.034 61.300 0.082 0.000 1.417 241 I CB 0.766 38.855 38.000 0.148 0.000 1.382 241 I HN 0.097 nan 8.210 nan 0.000 0.588 242 T N 0.331 114.984 114.554 0.166 0.000 3.054 242 T HA 0.198 4.543 4.350 -0.007 0.000 0.255 242 T C 0.579 175.501 174.700 0.369 0.000 1.035 242 T CA 0.041 62.299 62.100 0.263 0.000 0.941 242 T CB -0.044 68.878 68.868 0.090 0.000 1.026 242 T HN 0.833 nan 8.240 nan 0.000 0.533 243 T N -0.707 114.017 114.554 0.283 0.000 2.853 243 T HA 0.514 4.859 4.350 -0.007 0.000 0.311 243 T C 0.555 175.290 174.700 0.059 0.000 1.307 243 T CA 0.467 62.599 62.100 0.055 0.000 1.019 243 T CB 1.012 69.883 68.868 0.006 0.000 1.264 243 T HN 0.757 nan 8.240 nan 0.000 0.497 244 G N 1.784 110.528 108.800 -0.093 0.000 2.155 244 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.257 244 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.257 244 G C -0.019 174.936 174.900 0.092 0.000 0.983 244 G CA 0.815 45.913 45.100 -0.005 0.000 0.676 244 G HN 1.171 nan 8.290 nan 0.000 0.528 245 F N -0.660 119.360 119.950 0.117 0.000 2.457 245 F HA 0.938 5.462 4.527 -0.005 0.000 0.330 245 F C 0.082 176.042 175.800 0.267 0.000 1.069 245 F CA -1.435 56.669 58.000 0.173 0.000 1.009 245 F CB 1.333 40.441 39.000 0.180 0.000 1.276 245 F HN 0.035 nan 8.300 nan 0.000 0.492 246 D N -0.695 120.090 120.400 0.643 0.000 2.946 246 D HA 0.236 4.872 4.640 -0.007 0.000 0.337 246 D C -1.873 174.768 176.300 0.568 0.000 1.332 246 D CA -0.450 53.929 54.000 0.631 0.000 0.935 246 D CB 1.962 43.034 40.800 0.454 0.000 1.440 246 D HN 0.431 nan 8.370 nan 0.000 0.540 247 F N 2.505 122.507 119.950 0.085 0.000 2.368 247 F HA 0.349 4.872 4.527 -0.006 0.000 0.362 247 F C 0.339 175.886 175.800 -0.421 0.000 1.137 247 F CA -0.409 57.382 58.000 -0.347 0.000 1.161 247 F CB -0.386 38.420 39.000 -0.324 0.000 1.265 247 F HN 0.029 nan 8.300 nan 0.000 0.530 248 N N 5.757 124.197 118.700 -0.435 0.000 2.422 248 N HA 0.254 4.990 4.740 -0.007 0.000 0.264 248 N C -1.115 174.033 175.510 -0.603 0.000 1.063 248 N CA -0.283 52.519 53.050 -0.413 0.000 0.959 248 N CB 0.824 39.173 38.487 -0.230 0.000 1.087 248 N HN 0.386 nan 8.380 nan 0.000 0.483 249 c N 1.568 119.881 118.600 -0.480 0.000 2.456 249 c HA 0.409 4.975 4.570 -0.007 0.000 0.325 249 c C 0.108 174.066 174.090 -0.221 0.000 1.217 249 c CA -0.701 55.323 56.329 -0.508 0.000 1.687 249 c CB 0.491 42.661 42.510 -0.567 0.000 2.270 249 c HN 0.693 nan 8.230 nan 0.000 0.499 250 H N 0.091 118.826 119.070 -0.559 0.000 2.529 250 H HA 0.377 4.928 4.556 -0.008 0.000 0.348 250 H C -1.417 173.529 175.328 -0.638 0.000 1.152 250 H CA -0.413 55.392 56.048 -0.406 0.000 1.202 250 H CB 1.548 31.172 29.762 -0.230 0.000 1.562 250 H HN 0.612 nan 8.280 nan 0.000 0.515 251 Y N 2.506 122.834 120.300 0.047 0.000 2.478 251 Y HA 0.215 4.760 4.550 -0.008 0.000 0.329 251 Y C -0.152 175.720 175.900 -0.047 0.000 0.967 251 Y CA -0.645 57.459 58.100 0.006 0.000 1.255 251 Y CB 0.584 39.025 38.460 -0.031 0.000 1.103 251 Y HN 0.250 nan 8.280 nan 0.000 0.497 252 L N 3.958 125.193 121.223 0.021 0.000 2.326 252 L HA 0.471 4.806 4.340 -0.007 0.000 0.278 252 L C -0.340 176.509 176.870 -0.034 0.000 1.092 252 L CA -1.025 53.784 54.840 -0.052 0.000 0.810 252 L CB 0.900 42.844 42.059 -0.192 0.000 1.153 252 L HN 0.265 nan 8.230 nan 0.000 0.439 253 V N 5.306 125.200 119.914 -0.034 0.000 2.311 253 V HA 0.401 4.516 4.120 -0.007 0.000 0.275 253 V C 0.166 176.273 176.094 0.022 0.000 1.022 253 V CA -0.258 62.032 62.300 -0.016 0.000 0.830 253 V CB 1.103 32.910 31.823 -0.027 0.000 1.012 253 V HN 0.513 nan 8.190 nan 0.000 0.452 254 L N 7.305 128.560 121.223 0.053 0.000 2.333 254 L HA 0.668 5.003 4.340 -0.007 0.000 0.269 254 L C -2.317 174.698 176.870 0.243 0.000 1.010 254 L CA -1.960 52.944 54.840 0.107 0.000 0.818 254 L CB 3.050 45.089 42.059 -0.033 0.000 1.306 254 L HN 0.367 nan 8.230 nan 0.000 0.430 255 P HA 0.178 nan 4.420 nan 0.000 0.278 255 P C -0.709 176.765 177.300 0.289 0.000 1.266 255 P CA -0.507 62.755 63.100 0.270 0.000 0.807 255 P CB 1.062 32.871 31.700 0.182 0.000 1.094 256 S N -0.618 115.273 115.700 0.318 0.000 2.563 256 S HA 0.487 4.952 4.470 -0.007 0.000 0.284 256 S C 0.734 175.349 174.600 0.025 0.000 1.331 256 S CA 0.951 59.224 58.200 0.122 0.000 1.047 256 S CB -0.395 62.896 63.200 0.151 0.000 0.859 256 S HN 0.938 nan 8.310 nan 0.000 0.514 257 G N 1.784 110.544 108.800 -0.066 0.000 2.324 257 G HA2 0.293 4.249 3.960 -0.007 0.000 0.293 257 G HA3 0.293 4.249 3.960 -0.007 0.000 0.293 257 G C -1.795 173.092 174.900 -0.022 0.000 1.297 257 G CA -0.932 44.117 45.100 -0.086 0.000 0.853 257 G HN 0.553 nan 8.290 nan 0.000 0.535 258 N N -0.569 118.046 118.700 -0.142 0.000 2.408 258 N HA 0.718 5.453 4.740 -0.007 0.000 0.280 258 N C -1.507 173.728 175.510 -0.459 0.000 1.002 258 N CA -0.370 52.643 53.050 -0.062 0.000 0.907 258 N CB 0.918 39.390 38.487 -0.025 0.000 1.161 258 N HN 0.437 nan 8.380 nan 0.000 0.488 259 Y N 1.512 121.508 120.300 -0.506 0.000 2.524 259 Y HA 0.519 5.065 4.550 -0.007 0.000 0.344 259 Y C -0.183 175.419 175.900 -0.497 0.000 1.012 259 Y CA -1.043 56.631 58.100 -0.709 0.000 1.068 259 Y CB 1.743 39.255 38.460 -1.580 0.000 1.249 259 Y HN 0.162 nan 8.280 nan 0.000 0.468 260 L N 2.422 123.642 121.223 -0.006 0.000 2.317 260 L HA 0.773 5.108 4.340 -0.007 0.000 0.281 260 L C -0.319 176.776 176.870 0.376 0.000 1.024 260 L CA -1.102 53.856 54.840 0.197 0.000 0.810 260 L CB 1.623 43.863 42.059 0.302 0.000 1.240 260 L HN 0.715 nan 8.230 nan 0.000 0.427 261 A N 5.137 128.211 122.820 0.424 0.000 2.249 261 A HA 0.713 5.028 4.320 -0.007 0.000 0.314 261 A C -0.477 177.315 177.584 0.346 0.000 1.290 261 A CA -0.311 52.019 52.037 0.490 0.000 0.893 261 A CB 0.017 19.221 19.000 0.339 0.000 1.165 261 A HN 0.665 nan 8.150 nan 0.000 0.530 262 I N 2.470 123.241 120.570 0.334 0.000 2.382 262 I HA 0.236 4.402 4.170 -0.007 0.000 0.285 262 I C 0.433 176.574 176.117 0.040 0.000 1.007 262 I CA -0.183 61.222 61.300 0.174 0.000 1.142 262 I CB 1.857 39.947 38.000 0.150 0.000 1.289 262 I HN 0.541 nan 8.210 nan 0.000 0.453 263 S N 4.794 120.513 115.700 0.031 0.000 2.480 263 S HA 0.357 4.823 4.470 -0.007 0.000 0.286 263 S C 0.645 175.169 174.600 -0.126 0.000 1.180 263 S CA -0.550 57.621 58.200 -0.049 0.000 1.075 263 S CB 0.568 63.779 63.200 0.019 0.000 0.996 263 S HN 0.591 nan 8.310 nan 0.000 0.487 264 N N 3.079 121.644 118.700 -0.225 0.000 2.197 264 N HA 0.194 4.930 4.740 -0.007 0.000 0.201 264 N C -0.265 175.138 175.510 -0.179 0.000 1.148 264 N CA 0.130 53.050 53.050 -0.218 0.000 0.883 264 N CB 0.748 39.047 38.487 -0.315 0.000 1.012 264 N HN 0.770 nan 8.380 nan 0.000 0.507 265 E N -0.122 119.946 120.200 -0.219 0.000 2.388 265 E HA 0.278 4.623 4.350 -0.007 0.000 0.281 265 E C -0.868 175.528 176.600 -0.339 0.000 1.046 265 E CA -0.598 55.648 56.400 -0.256 0.000 0.825 265 E CB 1.114 30.767 29.700 -0.078 0.000 1.243 265 E HN -0.184 nan 8.360 nan 0.000 0.438 266 L N 0.683 121.597 121.223 -0.516 0.000 7.544 266 L HA -0.262 4.074 4.340 -0.007 0.000 0.055 266 L C -1.217 175.407 176.870 -0.410 0.000 1.403 266 L CA 1.168 55.647 54.840 -0.602 0.000 1.513 266 L CB -0.913 40.843 42.059 -0.504 0.000 2.856 266 L HN 0.601 nan 8.230 nan 0.000 1.159 267 L N 0.669 121.726 121.223 -0.276 0.000 2.326 267 L HA 0.421 4.756 4.340 -0.007 0.000 0.278 267 L C -0.064 176.838 176.870 0.054 0.000 1.092 267 L CA 0.198 55.028 54.840 -0.017 0.000 0.810 267 L CB 0.625 42.705 42.059 0.035 0.000 1.153 267 L HN 0.470 nan 8.230 nan 0.000 0.439 268 L N 3.550 124.828 121.223 0.092 0.000 2.499 268 L HA 0.315 4.651 4.340 -0.007 0.000 0.273 268 L C 0.300 177.168 176.870 -0.004 0.000 1.195 268 L CA 0.602 55.473 54.840 0.052 0.000 0.882 268 L CB 0.255 42.348 42.059 0.057 0.000 1.133 268 L HN 0.844 nan 8.230 nan 0.000 0.483 269 T N 2.928 117.468 114.554 -0.022 0.000 2.863 269 T HA 0.714 5.060 4.350 -0.007 0.000 0.285 269 T C -0.676 173.959 174.700 -0.109 0.000 1.009 269 T CA -0.758 61.267 62.100 -0.124 0.000 0.989 269 T CB 1.609 70.407 68.868 -0.117 0.000 1.004 269 T HN 0.694 nan 8.240 nan 0.000 0.455 270 V N 3.166 122.897 119.914 -0.303 0.000 2.851 270 V HA 0.632 4.748 4.120 -0.007 0.000 0.307 270 V C -2.917 172.812 176.094 -0.608 0.000 1.129 270 V CA -2.444 59.559 62.300 -0.494 0.000 0.932 270 V CB 2.567 34.003 31.823 -0.644 0.000 1.024 270 V HN 0.835 nan 8.190 nan 0.000 0.426 271 P HA 0.272 nan 4.420 nan 0.000 0.268 271 P C 0.323 177.343 177.300 -0.467 0.000 1.205 271 P CA 0.285 62.999 63.100 -0.644 0.000 0.771 271 P CB 0.773 31.975 31.700 -0.830 0.000 0.858 272 T N -1.122 113.226 114.554 -0.342 0.000 2.959 272 T HA 0.285 4.631 4.350 -0.007 0.000 0.254 272 T C 0.331 174.907 174.700 -0.206 0.000 1.003 272 T CA 0.098 62.090 62.100 -0.181 0.000 0.950 272 T CB 0.142 68.926 68.868 -0.140 0.000 1.090 272 T HN 0.219 nan 8.240 nan 0.000 0.503 273 K N 0.485 120.706 120.400 -0.298 0.000 2.502 273 K HA 0.792 5.107 4.320 -0.007 0.000 0.257 273 K C -1.607 174.879 176.600 -0.190 0.000 0.938 273 K CA -0.858 55.299 56.287 -0.217 0.000 0.819 273 K CB 2.647 34.986 32.500 -0.267 0.000 1.333 273 K HN 0.235 nan 8.250 nan 0.000 0.434 274 A N 2.384 125.234 122.820 0.049 0.000 2.454 274 A HA 0.614 4.930 4.320 -0.007 0.000 0.302 274 A C -0.856 176.844 177.584 0.194 0.000 1.079 274 A CA -0.788 51.356 52.037 0.178 0.000 0.731 274 A CB 0.793 19.901 19.000 0.179 0.000 1.299 274 A HN 0.545 nan 8.150 nan 0.000 0.413 275 I N 1.203 121.873 120.570 0.167 0.000 2.452 275 I HA 0.107 4.273 4.170 -0.007 0.000 0.287 275 I C 0.355 176.356 176.117 -0.194 0.000 1.079 275 I CA -0.092 61.090 61.300 -0.196 0.000 1.387 275 I CB 0.451 38.269 38.000 -0.302 0.000 1.404 275 I HN 0.635 nan 8.210 nan 0.000 0.522 276 c N 8.717 127.170 118.600 -0.245 0.000 2.281 276 c HA 0.494 5.060 4.570 -0.007 0.000 0.336 276 c C 0.185 174.050 174.090 -0.375 0.000 1.217 276 c CA -0.622 55.519 56.329 -0.314 0.000 1.730 276 c CB -1.186 41.211 42.510 -0.189 0.000 2.338 276 c HN 0.603 nan 8.230 nan 0.000 0.521 277 L N 7.624 128.527 121.223 -0.533 0.000 2.272 277 L HA 0.547 4.882 4.340 -0.007 0.000 0.289 277 L C 0.028 176.507 176.870 -0.651 0.000 1.032 277 L CA 0.031 54.485 54.840 -0.643 0.000 0.810 277 L CB 0.573 42.057 42.059 -0.957 0.000 1.205 277 L HN 0.671 nan 8.230 nan 0.000 0.422 278 N N 2.742 121.242 118.700 -0.333 0.000 2.284 278 N HA 0.394 5.130 4.740 -0.007 0.000 0.289 278 N C -1.318 174.277 175.510 0.142 0.000 1.179 278 N CA -0.863 52.122 53.050 -0.108 0.000 0.774 278 N CB 2.473 40.899 38.487 -0.102 0.000 1.548 278 N HN 0.368 nan 8.380 nan 0.000 0.473 279 K N 0.531 121.034 120.400 0.172 0.000 5.422 279 K HA -0.197 4.118 4.320 -0.007 0.000 0.441 279 K C -0.525 176.162 176.600 0.146 0.000 1.132 279 K CA 0.181 56.547 56.287 0.132 0.000 1.304 279 K CB -0.513 32.024 32.500 0.062 0.000 1.710 279 K HN 0.511 nan 8.250 nan 0.000 0.405 280 R N 2.909 123.456 120.500 0.079 0.000 2.585 280 R HA 0.037 4.373 4.340 -0.007 0.000 0.275 280 R C 0.155 176.385 176.300 -0.117 0.000 1.018 280 R CA 0.806 56.790 56.100 -0.194 0.000 1.072 280 R CB 0.562 30.757 30.300 -0.175 0.000 0.953 280 R HN 0.496 nan 8.270 nan 0.000 0.419 281 K N 1.751 122.053 120.400 -0.163 0.000 2.444 281 K HA 0.366 4.681 4.320 -0.007 0.000 0.252 281 K C -1.169 175.403 176.600 -0.046 0.000 0.993 281 K CA -1.089 55.157 56.287 -0.069 0.000 0.847 281 K CB 1.177 33.650 32.500 -0.044 0.000 1.340 281 K HN 0.302 nan 8.250 nan 0.000 0.446 282 D N 1.291 121.700 120.400 0.015 0.000 2.472 282 D HA -0.008 4.627 4.640 -0.007 0.000 0.237 282 D C -0.349 176.005 176.300 0.091 0.000 1.141 282 D CA 0.170 54.215 54.000 0.075 0.000 0.875 282 D CB 0.144 41.010 40.800 0.110 0.000 1.192 282 D HN 0.387 nan 8.370 nan 0.000 0.450 283 F N 2.013 121.961 119.950 -0.003 0.000 2.549 283 F HA -0.067 4.455 4.527 -0.007 0.000 0.400 283 F C 0.286 176.077 175.800 -0.015 0.000 1.011 283 F CA 0.656 58.651 58.000 -0.009 0.000 1.148 283 F CB 0.041 39.052 39.000 0.018 0.000 0.993 283 F HN -0.016 nan 8.300 nan 0.000 0.540 284 T N 8.057 122.246 114.554 -0.609 0.000 2.985 284 T HA 0.271 4.617 4.350 -0.007 0.000 0.315 284 T C -2.669 171.555 174.700 -0.794 0.000 1.001 284 T CA -1.250 60.444 62.100 -0.676 0.000 1.016 284 T CB 1.510 70.094 68.868 -0.474 0.000 0.993 284 T HN 0.218 nan 8.240 nan 0.000 0.454 285 P HA 0.126 nan 4.420 nan 0.000 0.266 285 P C 0.273 177.331 177.300 -0.403 0.000 1.195 285 P CA -0.459 62.277 63.100 -0.607 0.000 0.768 285 P CB 0.361 31.659 31.700 -0.670 0.000 0.838 286 V N 1.340 121.105 119.914 -0.248 0.000 3.083 286 V HA 0.353 4.469 4.120 -0.007 0.000 0.306 286 V C -0.206 175.872 176.094 -0.028 0.000 1.077 286 V CA -0.367 61.905 62.300 -0.047 0.000 1.073 286 V CB 0.557 32.483 31.823 0.171 0.000 1.081 286 V HN 0.397 nan 8.190 nan 0.000 0.474 287 Q N 1.714 121.565 119.800 0.085 0.000 2.331 287 Q HA 0.728 5.064 4.340 -0.007 0.000 0.267 287 Q C -1.399 174.668 176.000 0.113 0.000 1.006 287 Q CA -0.636 55.237 55.803 0.118 0.000 0.818 287 Q CB 2.381 31.191 28.738 0.120 0.000 1.276 287 Q HN 0.739 nan 8.270 nan 0.000 0.450 288 V N 2.979 122.908 119.914 0.025 0.000 2.487 288 V HA 0.403 4.519 4.120 -0.007 0.000 0.298 288 V C -0.469 175.549 176.094 -0.127 0.000 1.028 288 V CA -0.794 61.501 62.300 -0.008 0.000 0.860 288 V CB 1.959 33.669 31.823 -0.187 0.000 0.991 288 V HN 0.518 nan 8.190 nan 0.000 0.427 289 V N 3.038 122.924 119.914 -0.046 0.000 2.394 289 V HA 0.302 4.417 4.120 -0.007 0.000 0.282 289 V C 0.099 176.195 176.094 0.003 0.000 1.031 289 V CA -0.662 61.562 62.300 -0.126 0.000 0.881 289 V CB 1.686 33.434 31.823 -0.124 0.000 0.982 289 V HN 0.941 nan 8.190 nan 0.000 0.451 290 D N 3.212 123.515 120.400 -0.162 0.000 2.531 290 D HA -0.023 4.612 4.640 -0.007 0.000 0.239 290 D C 0.182 176.555 176.300 0.122 0.000 1.144 290 D CA 0.807 54.881 54.000 0.123 0.000 0.869 290 D CB 0.819 41.774 40.800 0.259 0.000 1.160 290 D HN 0.603 nan 8.370 nan 0.000 0.484 291 S N 3.914 119.632 115.700 0.029 0.000 2.532 291 S HA 0.513 4.979 4.470 -0.007 0.000 0.318 291 S C -0.582 173.839 174.600 -0.298 0.000 1.083 291 S CA -0.851 57.224 58.200 -0.208 0.000 1.131 291 S CB 0.000 63.056 63.200 -0.240 0.000 0.973 291 S HN 0.519 nan 8.310 nan 0.000 0.468 292 R N 2.621 122.874 120.500 -0.412 0.000 2.799 292 R HA 0.604 4.939 4.340 -0.007 0.000 0.270 292 R C -1.294 174.691 176.300 -0.524 0.000 1.010 292 R CA -1.173 54.706 56.100 -0.368 0.000 0.916 292 R CB 0.709 30.972 30.300 -0.061 0.000 1.228 292 R HN 0.457 nan 8.270 nan 0.000 0.469 293 W N 0.745 121.892 121.300 -0.256 0.000 2.253 293 W HA 0.292 4.950 4.660 -0.003 0.000 0.348 293 W C 0.954 177.371 176.519 -0.170 0.000 1.229 293 W CA -0.556 56.591 57.345 -0.330 0.000 1.335 293 W CB 0.499 29.770 29.460 -0.316 0.000 1.165 293 W HN 0.501 nan 8.180 nan 0.000 0.631 294 N N 1.313 120.115 118.700 0.169 0.000 2.292 294 N HA -0.151 4.585 4.740 -0.007 0.000 0.242 294 N C 0.541 176.131 175.510 0.135 0.000 1.243 294 N CA 0.601 53.769 53.050 0.196 0.000 0.851 294 N CB 0.352 38.936 38.487 0.162 0.000 1.093 294 N HN 0.609 nan 8.380 nan 0.000 0.450 295 N N 1.850 120.626 118.700 0.127 0.000 2.430 295 N HA -0.150 4.586 4.740 -0.007 0.000 0.186 295 N C 1.223 176.764 175.510 0.052 0.000 1.032 295 N CA 0.780 53.888 53.050 0.097 0.000 0.893 295 N CB -0.036 38.505 38.487 0.090 0.000 0.957 295 N HN 0.608 nan 8.380 nan 0.000 0.442 296 A N 0.877 123.709 122.820 0.020 0.000 2.172 296 A HA -0.017 4.299 4.320 -0.007 0.000 0.216 296 A C 0.906 178.453 177.584 -0.062 0.000 1.154 296 A CA 0.807 52.833 52.037 -0.019 0.000 0.701 296 A CB 0.121 19.099 19.000 -0.037 0.000 0.789 296 A HN 0.194 nan 8.150 nan 0.000 0.465 297 R N -0.725 119.721 120.500 -0.089 0.000 2.740 297 R HA 0.400 4.735 4.340 -0.007 0.000 0.282 297 R C -0.563 175.751 176.300 0.022 0.000 0.969 297 R CA -0.595 55.402 56.100 -0.171 0.000 0.918 297 R CB 1.246 31.126 30.300 -0.699 0.000 1.175 297 R HN 0.364 nan 8.270 nan 0.000 0.464 298 Q N 1.504 121.357 119.800 0.088 0.000 2.295 298 Q HA 0.213 4.549 4.340 -0.007 0.000 0.259 298 Q C -0.731 175.424 176.000 0.258 0.000 0.976 298 Q CA 0.123 56.018 55.803 0.153 0.000 0.923 298 Q CB 1.039 29.854 28.738 0.128 0.000 1.185 298 Q HN 0.560 nan 8.270 nan 0.000 0.410 299 S N 2.622 118.454 115.700 0.220 0.000 2.713 299 S HA 0.518 4.983 4.470 -0.007 0.000 0.296 299 S C -0.969 173.716 174.600 0.142 0.000 1.114 299 S CA -0.731 57.587 58.200 0.196 0.000 0.997 299 S CB 1.021 64.299 63.200 0.130 0.000 1.249 299 S HN 0.828 nan 8.310 nan 0.000 0.534 300 D N -1.451 119.015 120.400 0.111 0.000 2.596 300 D HA 0.370 5.005 4.640 -0.007 0.000 0.262 300 D C -0.749 175.597 176.300 0.077 0.000 1.210 300 D CA -0.802 53.257 54.000 0.098 0.000 0.873 300 D CB 0.489 41.355 40.800 0.111 0.000 1.408 300 D HN 0.369 nan 8.370 nan 0.000 0.441 301 N N 0.801 119.536 118.700 0.058 0.000 2.275 301 N HA 0.042 4.777 4.740 -0.007 0.000 0.236 301 N C 0.480 175.980 175.510 -0.017 0.000 1.154 301 N CA -0.363 52.701 53.050 0.023 0.000 0.866 301 N CB 0.068 38.558 38.487 0.005 0.000 1.093 301 N HN 0.376 nan 8.380 nan 0.000 0.515 302 M N 0.494 120.103 119.600 0.014 0.000 2.229 302 M HA -0.071 4.405 4.480 -0.007 0.000 0.264 302 M C 1.712 178.005 176.300 -0.011 0.000 1.063 302 M CA 1.618 56.924 55.300 0.010 0.000 1.114 302 M CB -1.202 31.424 32.600 0.043 0.000 1.387 302 M HN 0.452 nan 8.290 nan 0.000 0.420 303 T N -1.453 113.085 114.554 -0.025 0.000 2.904 303 T HA 0.063 4.408 4.350 -0.007 0.000 0.267 303 T C 1.904 176.588 174.700 -0.026 0.000 1.059 303 T CA 1.165 63.279 62.100 0.024 0.000 1.137 303 T CB -0.419 68.459 68.868 0.016 0.000 0.879 303 T HN 0.302 nan 8.240 nan 0.000 0.467 304 A N 1.189 123.824 122.820 -0.309 0.000 1.898 304 A HA 0.132 4.448 4.320 -0.007 0.000 0.216 304 A C 2.599 179.939 177.584 -0.407 0.000 1.181 304 A CA 1.346 52.865 52.037 -0.864 0.000 0.620 304 A CB -1.029 17.395 19.000 -0.960 0.000 0.819 304 A HN 0.399 nan 8.150 nan 0.000 0.442 305 V N -0.110 119.686 119.914 -0.197 0.000 2.343 305 V HA -0.254 3.861 4.120 -0.007 0.000 0.247 305 V C 2.995 179.071 176.094 -0.029 0.000 1.051 305 V CA 1.986 64.230 62.300 -0.094 0.000 1.036 305 V CB -1.097 30.701 31.823 -0.042 0.000 0.654 305 V HN 0.601 nan 8.190 nan 0.000 0.451 306 A N -1.778 121.058 122.820 0.026 0.000 2.066 306 A HA -0.154 4.161 4.320 -0.007 0.000 0.218 306 A C 1.551 179.315 177.584 0.300 0.000 1.157 306 A CA 1.049 53.168 52.037 0.136 0.000 0.670 306 A CB -0.536 18.510 19.000 0.076 0.000 0.804 306 A HN 0.579 nan 8.150 nan 0.000 0.453 307 c N 2.140 120.826 118.600 0.144 0.000 2.192 307 c HA 0.561 5.127 4.570 -0.007 0.000 0.337 307 c C -0.538 173.422 174.090 -0.216 0.000 1.103 307 c CA -0.756 55.572 56.329 -0.002 0.000 1.581 307 c CB -1.233 41.259 42.510 -0.030 0.000 2.070 307 c HN 0.533 nan 8.230 nan 0.000 0.485 308 Q N 5.944 125.437 119.800 -0.511 0.000 2.413 308 Q HA 0.559 4.895 4.340 -0.007 0.000 0.276 308 Q C -2.557 172.958 176.000 -0.809 0.000 1.099 308 Q CA -2.161 53.329 55.803 -0.522 0.000 0.814 308 Q CB 2.033 30.616 28.738 -0.259 0.000 1.379 308 Q HN 0.481 nan 8.270 nan 0.000 0.436 309 P HA 0.111 nan 4.420 nan 0.000 0.271 309 P C -1.971 175.075 177.300 -0.424 0.000 1.218 309 P CA -0.882 61.877 63.100 -0.567 0.000 0.780 309 P CB 0.290 31.459 31.700 -0.885 0.000 0.901 310 P HA 0.058 nan 4.420 nan 0.000 0.267 310 P C 0.574 177.918 177.300 0.074 0.000 1.289 310 P CA 0.416 63.445 63.100 -0.118 0.000 0.866 310 P CB -0.121 31.609 31.700 0.050 0.000 1.309 311 Y N -1.950 118.394 120.300 0.074 0.000 2.482 311 Y HA 0.455 5.001 4.550 -0.008 0.000 0.270 311 Y C 0.659 176.415 175.900 -0.239 0.000 1.152 311 Y CA -1.017 57.101 58.100 0.029 0.000 1.292 311 Y CB -0.756 37.780 38.460 0.128 0.000 1.070 311 Y HN -0.095 nan 8.280 nan 0.000 0.528 312 c N 0.920 119.159 118.600 -0.601 0.000 2.985 312 c HA 0.585 5.151 4.570 -0.007 0.000 0.332 312 c C -1.762 172.047 174.090 -0.469 0.000 1.164 312 c CA -1.078 54.951 56.329 -0.500 0.000 1.347 312 c CB 0.220 42.479 42.510 -0.419 0.000 1.764 312 c HN 0.287 nan 8.230 nan 0.000 0.489 313 Y N 3.502 123.777 120.300 -0.042 0.000 2.352 313 Y HA 0.614 5.160 4.550 -0.008 0.000 0.339 313 Y C -0.230 175.711 175.900 0.068 0.000 0.992 313 Y CA -0.836 57.286 58.100 0.036 0.000 1.100 313 Y CB 1.043 39.550 38.460 0.077 0.000 1.192 313 Y HN 0.642 nan 8.280 nan 0.000 0.458 314 F N 4.821 124.822 119.950 0.084 0.000 2.420 314 F HA 0.656 5.178 4.527 -0.008 0.000 0.342 314 F C -0.578 175.248 175.800 0.042 0.000 1.113 314 F CA -0.895 57.120 58.000 0.026 0.000 1.059 314 F CB 0.647 39.646 39.000 -0.000 0.000 1.128 314 F HN 0.345 nan 8.300 nan 0.000 0.475 315 R N 4.034 124.198 120.500 -0.559 0.000 2.599 315 R HA 0.412 4.748 4.340 -0.007 0.000 0.295 315 R C -1.381 174.579 176.300 -0.568 0.000 0.963 315 R CA -1.053 54.796 56.100 -0.417 0.000 0.883 315 R CB 1.423 31.565 30.300 -0.264 0.000 1.171 315 R HN 0.700 nan 8.270 nan 0.000 0.450 316 N N -0.174 118.331 118.700 -0.324 0.000 2.277 316 N HA 0.195 4.931 4.740 -0.007 0.000 0.286 316 N C -0.927 174.398 175.510 -0.309 0.000 1.140 316 N CA -0.348 52.579 53.050 -0.206 0.000 0.799 316 N CB 1.790 40.289 38.487 0.020 0.000 1.596 316 N HN 0.565 nan 8.380 nan 0.000 0.473 317 S N 0.270 115.624 115.700 -0.577 0.000 2.624 317 S HA 0.223 4.689 4.470 -0.007 0.000 0.263 317 S C 0.998 175.461 174.600 -0.228 0.000 1.287 317 S CA 0.356 58.225 58.200 -0.552 0.000 0.990 317 S CB 0.500 63.167 63.200 -0.889 0.000 0.950 317 S HN 0.663 nan 8.310 nan 0.000 0.561 318 T N -1.806 112.644 114.554 -0.173 0.000 3.086 318 T HA 0.270 4.615 4.350 -0.007 0.000 0.250 318 T C 0.680 175.354 174.700 -0.043 0.000 1.074 318 T CA 0.246 62.298 62.100 -0.080 0.000 0.988 318 T CB -0.899 67.924 68.868 -0.076 0.000 0.988 318 T HN 0.909 nan 8.240 nan 0.000 0.530 319 T N -0.338 114.183 114.554 -0.055 0.000 2.916 319 T HA 0.538 4.883 4.350 -0.007 0.000 0.292 319 T C -0.414 174.325 174.700 0.066 0.000 1.055 319 T CA -1.029 61.066 62.100 -0.008 0.000 1.009 319 T CB 1.444 70.288 68.868 -0.040 0.000 1.118 319 T HN 0.023 nan 8.240 nan 0.000 0.497 320 N N 0.292 119.043 118.700 0.086 0.000 2.353 320 N HA -0.051 4.684 4.740 -0.007 0.000 0.248 320 N C -1.071 174.552 175.510 0.189 0.000 1.240 320 N CA 0.003 53.141 53.050 0.146 0.000 0.862 320 N CB -0.153 38.400 38.487 0.109 0.000 1.086 320 N HN 0.744 nan 8.380 nan 0.000 0.453 321 Y N 3.003 123.409 120.300 0.176 0.000 2.584 321 Y HA 0.304 4.850 4.550 -0.007 0.000 0.351 321 Y C -0.464 175.513 175.900 0.128 0.000 1.030 321 Y CA -0.239 57.977 58.100 0.193 0.000 1.332 321 Y CB 0.330 38.881 38.460 0.151 0.000 1.148 321 Y HN 0.195 nan 8.280 nan 0.000 0.528 322 V N 6.812 126.738 119.914 0.021 0.000 2.357 322 V HA 0.425 4.541 4.120 -0.007 0.000 0.281 322 V C 0.447 176.555 176.094 0.022 0.000 1.015 322 V CA -0.640 61.711 62.300 0.084 0.000 0.827 322 V CB 1.083 32.937 31.823 0.052 0.000 1.018 322 V HN 0.945 nan 8.190 nan 0.000 0.432 323 G N 2.010 110.919 108.800 0.182 0.000 2.476 323 G HA2 0.477 4.433 3.960 -0.007 0.000 0.286 323 G HA3 0.477 4.433 3.960 -0.007 0.000 0.286 323 G C 0.917 175.932 174.900 0.191 0.000 1.177 323 G CA 0.176 45.411 45.100 0.225 0.000 0.870 323 G HN 0.861 nan 8.290 nan 0.000 0.528 324 V N -0.908 119.126 119.914 0.201 0.000 3.263 324 V HA 0.133 4.249 4.120 -0.007 0.000 0.248 324 V C 1.831 178.055 176.094 0.216 0.000 1.145 324 V CA 0.973 63.373 62.300 0.166 0.000 1.107 324 V CB -1.083 30.818 31.823 0.130 0.000 0.797 324 V HN 0.645 nan 8.190 nan 0.000 0.467 325 Y N 3.649 124.057 120.300 0.179 0.000 2.114 325 Y HA 0.166 4.711 4.550 -0.008 0.000 0.284 325 Y C 1.283 177.286 175.900 0.171 0.000 1.119 325 Y CA 1.491 59.702 58.100 0.184 0.000 1.108 325 Y CB -0.032 38.581 38.460 0.255 0.000 0.995 325 Y HN 0.706 nan 8.280 nan 0.000 0.491 326 D N -1.988 118.606 120.400 0.324 0.000 2.714 326 D HA 0.153 4.788 4.640 -0.007 0.000 0.278 326 D C 0.434 176.904 176.300 0.283 0.000 1.102 326 D CA -0.504 53.621 54.000 0.209 0.000 1.108 326 D CB 0.155 41.072 40.800 0.196 0.000 1.444 326 D HN 0.057 nan 8.370 nan 0.000 0.568 327 I N -0.336 120.358 120.570 0.205 0.000 2.614 327 I HA -0.027 4.138 4.170 -0.007 0.000 0.258 327 I C 0.536 176.821 176.117 0.279 0.000 1.189 327 I CA 1.087 62.505 61.300 0.196 0.000 1.462 327 I CB -0.548 37.520 38.000 0.113 0.000 1.092 327 I HN 0.328 nan 8.210 nan 0.000 0.442 328 N N -0.549 118.305 118.700 0.258 0.000 2.203 328 N HA 0.108 4.843 4.740 -0.007 0.000 0.207 328 N C -0.722 174.626 175.510 -0.271 0.000 1.130 328 N CA 0.119 53.183 53.050 0.025 0.000 0.861 328 N CB 0.199 38.690 38.487 0.007 0.000 1.005 328 N HN 0.416 nan 8.380 nan 0.000 0.507 329 H N -0.949 118.389 119.070 0.446 0.000 3.018 329 H HA 0.478 5.029 4.556 -0.008 0.000 0.334 329 H C 0.145 175.737 175.328 0.441 0.000 0.983 329 H CA -0.453 55.871 56.048 0.461 0.000 1.363 329 H CB 1.553 31.554 29.762 0.399 0.000 1.668 329 H HN 0.089 nan 8.280 nan 0.000 0.513 330 G N 2.790 111.877 108.800 0.478 0.000 3.026 330 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.252 330 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.252 330 G C -0.956 173.996 174.900 0.087 0.000 1.070 330 G CA -0.380 44.875 45.100 0.258 0.000 1.183 330 G HN 0.758 nan 8.290 nan 0.000 0.571 331 D N 0.314 120.666 120.400 -0.080 0.000 2.192 331 D HA 0.765 5.401 4.640 -0.007 0.000 0.246 331 D C 1.366 177.585 176.300 -0.135 0.000 1.042 331 D CA 0.403 54.216 54.000 -0.312 0.000 0.847 331 D CB 1.340 41.513 40.800 -1.045 0.000 1.186 331 D HN 0.579 nan 8.370 nan 0.000 0.461 332 A N 3.002 125.750 122.820 -0.120 0.000 1.902 332 A HA -0.004 4.312 4.320 -0.007 0.000 0.217 332 A C 2.002 179.513 177.584 -0.121 0.000 1.181 332 A CA 1.807 53.790 52.037 -0.089 0.000 0.623 332 A CB -1.166 17.789 19.000 -0.076 0.000 0.818 332 A HN 0.681 nan 8.150 nan 0.000 0.443 333 G N -1.435 107.261 108.800 -0.174 0.000 2.404 333 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.215 333 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.215 333 G C 1.323 175.994 174.900 -0.381 0.000 1.174 333 G CA 1.072 45.996 45.100 -0.294 0.000 0.780 333 G HN 0.436 nan 8.290 nan 0.000 0.537 334 F N 1.114 120.969 119.950 -0.158 0.000 2.367 334 F HA 0.091 4.614 4.527 -0.006 0.000 0.298 334 F C 2.996 178.696 175.800 -0.167 0.000 1.094 334 F CA 1.279 59.184 58.000 -0.158 0.000 1.409 334 F CB -0.422 38.566 39.000 -0.020 0.000 1.064 334 F HN 0.005 nan 8.300 nan 0.000 0.528 335 T N -1.290 113.279 114.554 0.025 0.000 2.788 335 T HA -0.216 4.129 4.350 -0.007 0.000 0.268 335 T C 2.322 176.976 174.700 -0.077 0.000 1.044 335 T CA 1.661 63.752 62.100 -0.014 0.000 1.139 335 T CB -0.446 68.416 68.868 -0.010 0.000 0.867 335 T HN 0.251 nan 8.240 nan 0.000 0.454 336 S N 0.568 116.201 115.700 -0.112 0.000 2.368 336 S HA -0.035 4.430 4.470 -0.007 0.000 0.225 336 S C 2.043 176.546 174.600 -0.162 0.000 1.030 336 S CA 0.835 58.956 58.200 -0.131 0.000 0.999 336 S CB -0.460 62.650 63.200 -0.151 0.000 0.844 336 S HN 0.466 nan 8.310 nan 0.000 0.459 337 I N 1.341 121.788 120.570 -0.206 0.000 2.226 337 I HA -0.143 4.023 4.170 -0.007 0.000 0.245 337 I C 1.981 177.965 176.117 -0.221 0.000 1.100 337 I CA 1.090 62.252 61.300 -0.230 0.000 1.374 337 I CB -0.238 37.596 38.000 -0.277 0.000 1.057 337 I HN 0.318 nan 8.210 nan 0.000 0.413 338 L N 0.276 121.378 121.223 -0.202 0.000 2.395 338 L HA -0.085 4.251 4.340 -0.007 0.000 0.218 338 L C 2.635 179.379 176.870 -0.211 0.000 1.130 338 L CA 1.040 55.760 54.840 -0.199 0.000 0.826 338 L CB -0.697 41.277 42.059 -0.141 0.000 0.941 338 L HN 0.383 nan 8.230 nan 0.000 0.451 339 S N -0.015 115.573 115.700 -0.187 0.000 2.469 339 S HA -0.112 4.353 4.470 -0.007 0.000 0.238 339 S C 1.936 176.330 174.600 -0.344 0.000 0.998 339 S CA 0.950 59.044 58.200 -0.177 0.000 0.957 339 S CB -0.599 62.548 63.200 -0.088 0.000 0.764 339 S HN 0.439 nan 8.310 nan 0.000 0.514 340 G N 1.249 109.772 108.800 -0.461 0.000 2.598 340 G HA2 0.111 4.066 3.960 -0.007 0.000 0.215 340 G HA3 0.111 4.066 3.960 -0.007 0.000 0.215 340 G C 1.223 175.490 174.900 -1.054 0.000 1.131 340 G CA 0.342 44.897 45.100 -0.908 0.000 0.785 340 G HN 0.560 nan 8.290 nan 0.000 0.539 341 L N -0.116 120.706 121.223 -0.668 0.000 2.478 341 L HA 0.186 4.521 4.340 -0.007 0.000 0.223 341 L C 2.254 178.919 176.870 -0.341 0.000 1.140 341 L CA 0.084 54.563 54.840 -0.602 0.000 0.842 341 L CB -0.071 41.695 42.059 -0.488 0.000 0.953 341 L HN 0.198 nan 8.230 nan 0.000 0.452 342 L N -0.657 120.318 121.223 -0.413 0.000 2.554 342 L HA -0.008 4.328 4.340 -0.007 0.000 0.226 342 L C 0.049 176.902 176.870 -0.028 0.000 1.137 342 L CA 0.118 54.878 54.840 -0.132 0.000 0.863 342 L CB -0.173 41.859 42.059 -0.045 0.000 0.985 342 L HN 0.264 nan 8.230 nan 0.000 0.451 343 Y N -4.229 115.989 120.300 -0.136 0.000 2.625 343 Y HA 0.540 5.086 4.550 -0.007 0.000 0.338 343 Y C -0.938 174.779 175.900 -0.305 0.000 1.123 343 Y CA -2.162 55.864 58.100 -0.124 0.000 1.046 343 Y CB 0.335 38.715 38.460 -0.133 0.000 1.299 343 Y HN -0.234 nan 8.280 nan 0.000 0.464 344 D N 1.198 121.670 120.400 0.120 0.000 2.304 344 D HA 0.503 5.139 4.640 -0.007 0.000 0.247 344 D C -0.787 175.565 176.300 0.087 0.000 1.089 344 D CA 0.046 54.088 54.000 0.069 0.000 0.910 344 D CB 1.746 42.659 40.800 0.190 0.000 1.199 344 D HN 0.584 nan 8.370 nan 0.000 0.426 345 S N 1.283 117.008 115.700 0.042 0.000 2.536 345 S HA 0.391 4.857 4.470 -0.007 0.000 0.287 345 S C -1.993 172.595 174.600 -0.020 0.000 1.101 345 S CA -1.051 57.109 58.200 -0.066 0.000 0.950 345 S CB 2.765 65.815 63.200 -0.251 0.000 1.056 345 S HN 0.296 nan 8.310 nan 0.000 0.481 346 P HA 0.172 nan 4.420 nan 0.000 0.228 346 P C 0.213 177.538 177.300 0.041 0.000 1.166 346 P CA 0.391 63.511 63.100 0.033 0.000 0.812 346 P CB 0.201 31.907 31.700 0.010 0.000 0.857 347 c N 0.449 118.959 118.600 -0.149 0.000 2.431 347 c HA 0.695 5.260 4.570 -0.007 0.000 0.321 347 c C -1.302 172.600 174.090 -0.314 0.000 1.202 347 c CA -0.713 55.587 56.329 -0.048 0.000 1.398 347 c CB -0.751 41.776 42.510 0.028 0.000 2.047 347 c HN -0.038 nan 8.230 nan 0.000 0.465 348 F N 4.509 124.523 119.950 0.106 0.000 2.495 348 F HA 0.729 5.252 4.527 -0.008 0.000 0.327 348 F C 0.593 176.258 175.800 -0.226 0.000 1.103 348 F CA -0.027 57.917 58.000 -0.093 0.000 0.949 348 F CB 2.145 41.150 39.000 0.008 0.000 1.142 348 F HN 0.742 nan 8.300 nan 0.000 0.457 349 S N 1.339 116.811 115.700 -0.381 0.000 2.625 349 S HA 0.236 4.702 4.470 -0.007 0.000 0.271 349 S C 0.229 174.716 174.600 -0.188 0.000 1.161 349 S CA -0.822 57.291 58.200 -0.145 0.000 0.820 349 S CB 1.774 65.101 63.200 0.211 0.000 1.137 349 S HN 0.741 nan 8.310 nan 0.000 0.470 350 Q N 0.178 120.109 119.800 0.219 0.000 2.135 350 Q HA -0.215 4.121 4.340 -0.007 0.000 0.204 350 Q C 1.552 177.627 176.000 0.126 0.000 0.981 350 Q CA 2.207 58.188 55.803 0.296 0.000 0.856 350 Q CB -0.306 28.660 28.738 0.380 0.000 0.902 350 Q HN 0.806 nan 8.270 nan 0.000 0.425 351 Q N -0.848 118.996 119.800 0.074 0.000 2.378 351 Q HA 0.206 4.542 4.340 -0.007 0.000 0.205 351 Q C 0.475 176.389 176.000 -0.143 0.000 0.954 351 Q CA 0.671 56.471 55.803 -0.005 0.000 0.901 351 Q CB 1.000 29.752 28.738 0.022 0.000 0.981 351 Q HN 0.472 nan 8.270 nan 0.000 0.483 352 G N -1.297 107.377 108.800 -0.209 0.000 2.320 352 G HA2 0.065 4.020 3.960 -0.007 0.000 0.274 352 G HA3 0.065 4.020 3.960 -0.007 0.000 0.274 352 G C -1.726 172.914 174.900 -0.432 0.000 1.324 352 G CA -0.844 44.063 45.100 -0.323 0.000 0.957 352 G HN -0.119 nan 8.290 nan 0.000 0.481 353 V N 0.768 120.392 119.914 -0.483 0.000 2.398 353 V HA 0.631 4.746 4.120 -0.007 0.000 0.286 353 V C -0.540 175.225 176.094 -0.548 0.000 1.026 353 V CA -0.392 61.591 62.300 -0.528 0.000 0.868 353 V CB 0.995 32.505 31.823 -0.521 0.000 0.982 353 V HN 0.517 nan 8.190 nan 0.000 0.443 354 F N 4.191 123.942 119.950 -0.331 0.000 2.410 354 F HA 0.488 5.011 4.527 -0.007 0.000 0.349 354 F C 1.474 177.098 175.800 -0.295 0.000 1.117 354 F CA -0.497 57.360 58.000 -0.239 0.000 1.104 354 F CB 1.220 40.131 39.000 -0.147 0.000 1.122 354 F HN 0.387 nan 8.300 nan 0.000 0.483 355 R N 1.703 122.087 120.500 -0.195 0.000 2.236 355 R HA 0.024 4.360 4.340 -0.007 0.000 0.208 355 R C -0.793 175.103 176.300 -0.673 0.000 1.036 355 R CA 0.729 56.527 56.100 -0.504 0.000 1.001 355 R CB 0.074 29.945 30.300 -0.714 0.000 0.896 355 R HN 0.493 nan 8.270 nan 0.000 0.464 356 Y N -0.226 120.119 120.300 0.075 0.000 2.499 356 Y HA 0.110 4.656 4.550 -0.007 0.000 0.347 356 Y C 0.475 176.411 175.900 0.060 0.000 0.987 356 Y CA -1.815 56.345 58.100 0.101 0.000 1.044 356 Y CB 1.294 39.909 38.460 0.258 0.000 1.245 356 Y HN -0.022 nan 8.280 nan 0.000 0.461 357 D N -1.601 118.903 120.400 0.174 0.000 2.363 357 D HA -0.011 4.625 4.640 -0.007 0.000 0.214 357 D C 0.485 176.805 176.300 0.033 0.000 1.093 357 D CA 0.220 54.256 54.000 0.061 0.000 0.837 357 D CB -0.162 40.660 40.800 0.038 0.000 0.948 357 D HN 0.553 nan 8.370 nan 0.000 0.507 358 N N 0.998 119.737 118.700 0.065 0.000 2.426 358 N HA -0.019 4.717 4.740 -0.007 0.000 0.205 358 N C 0.489 175.986 175.510 -0.021 0.000 1.040 358 N CA 1.355 54.405 53.050 0.001 0.000 0.990 358 N CB -0.429 38.026 38.487 -0.053 0.000 1.215 358 N HN 0.117 nan 8.380 nan 0.000 0.491 359 V N -1.943 117.989 119.914 0.029 0.000 2.823 359 V HA 0.905 5.020 4.120 -0.007 0.000 0.312 359 V C -0.403 175.715 176.094 0.040 0.000 1.072 359 V CA -0.680 61.619 62.300 -0.002 0.000 0.937 359 V CB 1.435 33.260 31.823 0.003 0.000 1.013 359 V HN 0.724 nan 8.190 nan 0.000 0.430 360 S N 1.761 117.388 115.700 -0.123 0.000 2.720 360 S HA 0.661 5.126 4.470 -0.007 0.000 0.287 360 S C 0.453 174.933 174.600 -0.200 0.000 1.168 360 S CA 0.005 58.127 58.200 -0.130 0.000 0.832 360 S CB 1.413 64.472 63.200 -0.236 0.000 1.166 360 S HN 1.846 nan 8.310 nan 0.000 0.493 361 S N -0.890 114.722 115.700 -0.147 0.000 2.523 361 S HA 0.387 4.853 4.470 -0.007 0.000 0.217 361 S C 0.506 174.983 174.600 -0.204 0.000 0.996 361 S CA 0.294 58.392 58.200 -0.172 0.000 0.921 361 S CB -0.535 62.607 63.200 -0.097 0.000 0.829 361 S HN 1.610 nan 8.310 nan 0.000 0.495 362 V N -2.586 117.222 119.914 -0.177 0.000 2.914 362 V HA 0.741 4.857 4.120 -0.007 0.000 0.314 362 V C -1.378 174.579 176.094 -0.228 0.000 1.084 362 V CA -1.780 60.438 62.300 -0.136 0.000 0.963 362 V CB 0.713 32.576 31.823 0.066 0.000 1.025 362 V HN 0.387 nan 8.190 nan 0.000 0.432 363 W N 2.881 124.173 121.300 -0.014 0.000 2.388 363 W HA 0.545 5.200 4.660 -0.007 0.000 0.308 363 W C -2.244 174.254 176.519 -0.035 0.000 1.263 363 W CA -1.728 55.582 57.345 -0.059 0.000 1.286 363 W CB 0.474 29.906 29.460 -0.047 0.000 1.294 363 W HN 0.399 nan 8.180 nan 0.000 0.493 364 P HA 0.051 nan 4.420 nan 0.000 0.268 364 P C -0.580 176.804 177.300 0.141 0.000 1.204 364 P CA 0.163 63.344 63.100 0.136 0.000 0.768 364 P CB 0.581 32.268 31.700 -0.022 0.000 0.842 365 L N 4.097 125.406 121.223 0.143 0.000 2.317 365 L HA 0.364 4.699 4.340 -0.007 0.000 0.281 365 L C -0.041 176.917 176.870 0.145 0.000 1.024 365 L CA -0.902 53.939 54.840 0.002 0.000 0.810 365 L CB 0.449 42.498 42.059 -0.017 0.000 1.240 365 L HN 0.425 nan 8.230 nan 0.000 0.427 366 Y N 0.354 120.788 120.300 0.224 0.000 3.108 366 Y HA -0.249 4.297 4.550 -0.007 0.000 0.208 366 Y C 0.905 177.054 175.900 0.415 0.000 1.245 366 Y CA 0.548 58.818 58.100 0.282 0.000 1.171 366 Y CB -2.129 36.497 38.460 0.277 0.000 1.331 366 Y HN 0.661 nan 8.280 nan 0.000 0.534 367 S N -0.622 115.321 115.700 0.405 0.000 2.617 367 S HA 0.660 5.125 4.470 -0.007 0.000 0.269 367 S C -0.802 174.095 174.600 0.495 0.000 1.292 367 S CA -0.511 57.935 58.200 0.409 0.000 1.010 367 S CB 2.170 65.512 63.200 0.237 0.000 0.944 367 S HN 0.396 nan 8.310 nan 0.000 0.536 368 Y N 0.799 121.335 120.300 0.393 0.000 2.421 368 Y HA 0.610 5.156 4.550 -0.007 0.000 0.339 368 Y C 0.245 176.356 175.900 0.351 0.000 0.996 368 Y CA 0.647 58.961 58.100 0.356 0.000 1.046 368 Y CB 1.175 39.869 38.460 0.390 0.000 1.226 368 Y HN 1.420 nan 8.280 nan 0.000 0.445 369 G N 4.508 113.037 108.800 -0.451 0.000 2.384 369 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.204 369 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.204 369 G C -1.455 173.390 174.900 -0.091 0.000 1.237 369 G CA -1.038 43.897 45.100 -0.275 0.000 1.060 369 G HN 0.732 nan 8.290 nan 0.000 0.514 370 R N -0.295 120.192 120.500 -0.022 0.000 2.204 370 R HA 0.528 4.864 4.340 -0.007 0.000 0.341 370 R C -0.509 175.788 176.300 -0.006 0.000 1.035 370 R CA -0.262 55.834 56.100 -0.007 0.000 0.887 370 R CB 0.546 30.850 30.300 0.006 0.000 1.114 370 R HN 0.532 nan 8.270 nan 0.000 0.473 371 c N 4.683 123.273 118.600 -0.017 0.000 2.376 371 c HA 0.518 5.084 4.570 -0.007 0.000 0.335 371 c C -1.692 172.341 174.090 -0.095 0.000 1.229 371 c CA -1.667 54.621 56.329 -0.069 0.000 1.867 371 c CB 1.535 44.013 42.510 -0.054 0.000 2.319 371 c HN 0.621 nan 8.230 nan 0.000 0.515 372 P HA 0.162 nan 4.420 nan 0.000 0.274 372 P C -0.531 176.657 177.300 -0.186 0.000 1.237 372 P CA 0.185 63.179 63.100 -0.178 0.000 0.793 372 P CB 0.643 32.192 31.700 -0.252 0.000 0.977 373 T N -0.061 114.403 114.554 -0.151 0.000 2.875 373 T HA 0.481 4.826 4.350 -0.007 0.000 0.284 373 T C 0.890 175.270 174.700 -0.533 0.000 0.995 373 T CA -0.395 61.583 62.100 -0.204 0.000 1.060 373 T CB 0.093 68.950 68.868 -0.018 0.000 0.967 373 T HN 0.372 nan 8.240 nan 0.000 0.476 374 A N 3.465 125.512 122.820 -1.287 0.000 2.415 374 A HA 0.679 4.994 4.320 -0.007 0.000 0.248 374 A C 1.099 178.194 177.584 -0.816 0.000 1.299 374 A CA -0.047 51.248 52.037 -1.237 0.000 0.899 374 A CB -0.524 17.387 19.000 -1.815 0.000 0.997 374 A HN 1.008 nan 8.150 nan 0.000 0.506 375 A N 0.074 122.631 122.820 -0.437 0.000 2.313 375 A HA 0.466 4.781 4.320 -0.007 0.000 0.261 375 A C 0.076 177.632 177.584 -0.046 0.000 1.090 375 A CA -0.447 51.585 52.037 -0.008 0.000 0.807 375 A CB 0.074 19.182 19.000 0.180 0.000 1.055 375 A HN 0.380 nan 8.150 nan 0.000 0.492 376 D N 0.000 120.405 120.400 0.009 0.000 6.856 376 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 376 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 376 D CB 0.000 40.807 40.800 0.012 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683