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 3l72_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.864 174.990 -0.210 0.000 1.270 18 C CA 0.000 58.944 59.018 -0.123 0.000 1.963 18 C CB 0.000 27.687 27.740 -0.088 0.000 2.134 19 P HA 0.399 nan 4.420 nan 0.000 0.267 19 P C 0.381 177.337 177.300 -0.572 0.000 1.175 19 P CA 1.522 64.164 63.100 -0.763 0.000 0.763 19 P CB 0.114 30.946 31.700 -1.447 0.000 0.795 20 G N -0.554 107.951 108.800 -0.492 0.000 3.377 20 G HA2 0.620 4.581 3.960 0.000 0.000 0.182 20 G HA3 0.620 4.581 3.960 0.000 0.000 0.182 20 G C -1.423 173.467 174.900 -0.016 0.000 1.166 20 G CA -0.032 44.955 45.100 -0.188 0.000 0.771 20 G HN 0.714 nan 8.290 nan 0.000 0.701 21 A N -0.043 122.805 122.820 0.048 0.000 2.273 21 A HA 0.741 5.061 4.320 0.000 0.000 0.315 21 A C -0.256 177.396 177.584 0.114 0.000 1.256 21 A CA -0.226 51.869 52.037 0.096 0.000 0.851 21 A CB 1.316 20.346 19.000 0.050 0.000 1.172 21 A HN 0.482 nan 8.150 nan 0.000 0.508 22 E N 1.269 121.558 120.200 0.149 0.000 3.188 22 E HA 0.460 4.810 4.350 0.000 0.000 0.262 22 E C -0.698 175.927 176.600 0.041 0.000 1.341 22 E CA -0.097 56.363 56.400 0.101 0.000 1.140 22 E CB 0.672 30.423 29.700 0.085 0.000 1.306 22 E HN 0.739 nan 8.360 nan 0.000 0.694 23 D N 0.939 121.346 120.400 0.013 0.000 2.964 23 D HA 0.098 4.738 4.640 0.000 0.000 0.234 23 D C -0.920 175.356 176.300 -0.039 0.000 1.223 23 D CA -0.732 53.258 54.000 -0.017 0.000 0.889 23 D CB 0.914 41.705 40.800 -0.015 0.000 1.609 23 D HN 0.361 nan 8.370 nan 0.000 0.523 24 L N 1.930 123.108 121.223 -0.076 0.000 2.652 24 L HA 0.144 4.484 4.340 0.000 0.000 0.284 24 L C 0.158 176.988 176.870 -0.067 0.000 1.204 24 L CA 0.424 55.208 54.840 -0.094 0.000 1.105 24 L CB -1.154 40.765 42.059 -0.233 0.000 1.393 24 L HN 0.323 nan 8.230 nan 0.000 0.452 25 E N 4.050 124.227 120.200 -0.039 0.000 2.410 25 E HA 0.286 4.636 4.350 0.000 0.000 0.255 25 E C 0.106 176.699 176.600 -0.011 0.000 1.194 25 E CA 0.069 56.376 56.400 -0.156 0.000 0.955 25 E CB 1.119 30.495 29.700 -0.541 0.000 0.988 25 E HN 0.653 nan 8.360 nan 0.000 0.461 26 I N 1.269 121.805 120.570 -0.056 0.000 2.785 26 I HA 0.063 4.233 4.170 0.000 0.000 0.292 26 I C -0.814 175.349 176.117 0.077 0.000 1.692 26 I CA -0.027 61.341 61.300 0.114 0.000 0.765 26 I CB 0.265 38.300 38.000 0.059 0.000 1.872 26 I HN 0.417 nan 8.210 nan 0.000 0.554 27 T N 3.134 117.766 114.554 0.130 0.000 2.734 27 T HA 0.136 4.486 4.350 0.000 0.000 0.314 27 T C -0.143 174.609 174.700 0.087 0.000 1.057 27 T CA 0.031 62.189 62.100 0.097 0.000 1.047 27 T CB 0.658 69.630 68.868 0.173 0.000 0.991 27 T HN 0.459 nan 8.240 nan 0.000 0.540 28 K N 1.783 122.216 120.400 0.055 0.000 2.656 28 K HA 0.321 4.641 4.320 0.000 0.000 0.253 28 K C -0.873 175.746 176.600 0.031 0.000 1.002 28 K CA -0.478 55.834 56.287 0.041 0.000 0.880 28 K CB 0.824 33.342 32.500 0.031 0.000 1.232 28 K HN 0.466 nan 8.250 nan 0.000 0.456 29 L N 4.408 125.650 121.223 0.030 0.000 2.456 29 L HA 0.164 4.504 4.340 0.000 0.000 0.246 29 L C -1.380 175.501 176.870 0.017 0.000 1.238 29 L CA -1.483 53.370 54.840 0.022 0.000 0.826 29 L CB 0.149 42.221 42.059 0.021 0.000 1.150 29 L HN 0.570 nan 8.230 nan 0.000 0.514 30 P HA -0.150 nan 4.420 nan 0.000 0.215 30 P C 0.643 177.951 177.300 0.013 0.000 1.157 30 P CA 1.519 64.626 63.100 0.011 0.000 0.868 30 P CB -0.185 31.520 31.700 0.008 0.000 0.788 31 N N -1.426 117.282 118.700 0.014 0.000 2.609 31 N HA -0.021 4.719 4.740 0.000 0.000 0.190 31 N C 1.063 176.584 175.510 0.019 0.000 1.157 31 N CA 0.675 53.734 53.050 0.016 0.000 0.918 31 N CB -0.683 37.814 38.487 0.016 0.000 0.978 31 N HN 0.117 nan 8.380 nan 0.000 0.448 32 G N 0.216 109.028 108.800 0.019 0.000 2.143 32 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 32 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 32 G C -0.126 174.789 174.900 0.024 0.000 0.981 32 G CA 0.194 45.307 45.100 0.021 0.000 0.665 32 G HN 0.400 nan 8.290 nan 0.000 0.528 33 L N 0.899 122.137 121.223 0.024 0.000 2.397 33 L HA 0.735 5.075 4.340 0.000 0.000 0.271 33 L C 0.475 177.362 176.870 0.028 0.000 1.148 33 L CA -0.386 54.469 54.840 0.025 0.000 0.825 33 L CB 0.573 42.647 42.059 0.025 0.000 1.117 33 L HN 0.184 nan 8.230 nan 0.000 0.456 34 I N 5.264 125.851 120.570 0.028 0.000 2.562 34 I HA 0.414 4.584 4.170 0.000 0.000 0.301 34 I C -0.614 175.519 176.117 0.028 0.000 1.003 34 I CA -0.578 60.740 61.300 0.030 0.000 1.127 34 I CB 1.770 39.782 38.000 0.021 0.000 1.304 34 I HN 0.490 nan 8.210 nan 0.000 0.446 35 I N 4.611 125.205 120.570 0.040 0.000 2.447 35 I HA 0.504 4.674 4.170 0.000 0.000 0.287 35 I C -0.379 175.767 176.117 0.048 0.000 1.023 35 I CA -0.554 60.746 61.300 0.000 0.000 1.083 35 I CB 1.991 39.967 38.000 -0.040 0.000 1.245 35 I HN 0.578 nan 8.210 nan 0.000 0.434 36 A N 4.483 127.297 122.820 -0.010 0.000 2.586 36 A HA 0.593 4.914 4.320 0.000 0.000 0.320 36 A C -0.285 177.297 177.584 -0.003 0.000 1.281 36 A CA -0.419 51.641 52.037 0.037 0.000 0.775 36 A CB 1.058 20.050 19.000 -0.014 0.000 1.122 36 A HN 0.631 nan 8.150 nan 0.000 0.470 37 S N 1.960 117.695 115.700 0.059 0.000 2.617 37 S HA 0.774 5.244 4.470 0.000 0.000 0.283 37 S C -0.822 173.815 174.600 0.063 0.000 1.189 37 S CA -0.398 57.818 58.200 0.027 0.000 1.036 37 S CB 1.159 64.329 63.200 -0.049 0.000 1.014 37 S HN 1.574 nan 8.310 nan 0.000 0.522 38 L N 3.253 124.472 121.223 -0.006 0.000 2.676 38 L HA 0.568 4.908 4.340 0.000 0.000 0.262 38 L C -1.057 175.772 176.870 -0.069 0.000 0.965 38 L CA -0.239 54.581 54.840 -0.033 0.000 0.920 38 L CB 1.708 43.739 42.059 -0.047 0.000 1.260 38 L HN 0.781 nan 8.230 nan 0.000 0.422 39 E N 3.221 123.357 120.200 -0.106 0.000 2.259 39 E HA 0.385 4.735 4.350 0.000 0.000 0.281 39 E C 0.071 176.558 176.600 -0.187 0.000 1.037 39 E CA 0.246 56.501 56.400 -0.241 0.000 0.854 39 E CB 0.767 30.238 29.700 -0.381 0.000 1.051 39 E HN 0.618 nan 8.360 nan 0.000 0.409 40 N N 4.547 123.146 118.700 -0.169 0.000 2.240 40 N HA 0.005 4.745 4.740 0.000 0.000 0.240 40 N C -0.591 175.000 175.510 0.136 0.000 1.277 40 N CA -0.424 52.642 53.050 0.026 0.000 0.873 40 N CB -0.664 37.839 38.487 0.026 0.000 1.222 40 N HN 0.500 nan 8.380 nan 0.000 0.507 41 F N 0.247 120.199 119.950 0.005 0.000 3.082 41 F HA -0.266 4.261 4.527 0.000 0.000 0.272 41 F C 0.821 176.623 175.800 0.004 0.000 0.936 41 F CA 0.701 58.703 58.000 0.004 0.000 0.920 41 F CB -2.231 36.770 39.000 0.002 0.000 0.901 41 F HN 0.151 nan 8.300 nan 0.000 0.695 42 S N 1.366 117.116 115.700 0.083 0.000 2.592 42 S HA 0.284 4.754 4.470 0.000 0.000 0.271 42 S C -0.369 174.262 174.600 0.053 0.000 1.326 42 S CA -0.935 57.304 58.200 0.065 0.000 1.024 42 S CB 1.025 64.245 63.200 0.034 0.000 0.921 42 S HN 0.095 nan 8.310 nan 0.000 0.527 43 P HA 0.128 nan 4.420 nan 0.000 0.239 43 P C -0.284 177.033 177.300 0.027 0.000 1.184 43 P CA 0.410 63.534 63.100 0.040 0.000 0.760 43 P CB -0.096 31.627 31.700 0.038 0.000 0.884 44 A N -0.700 122.135 122.820 0.025 0.000 2.422 44 A HA 0.589 4.910 4.320 0.000 0.000 0.302 44 A C -0.163 177.430 177.584 0.016 0.000 1.041 44 A CA -0.400 51.652 52.037 0.024 0.000 0.708 44 A CB 1.341 20.362 19.000 0.034 0.000 1.257 44 A HN -0.051 nan 8.150 nan 0.000 0.414 45 S N 0.276 115.985 115.700 0.017 0.000 2.646 45 S HA 0.713 5.183 4.470 0.000 0.000 0.276 45 S C 0.144 174.762 174.600 0.030 0.000 1.222 45 S CA -0.533 57.675 58.200 0.012 0.000 1.014 45 S CB 1.140 64.344 63.200 0.007 0.000 0.991 45 S HN 0.757 nan 8.310 nan 0.000 0.533 46 R N 1.694 122.214 120.500 0.033 0.000 2.850 46 R HA 0.409 4.749 4.340 0.000 0.000 0.266 46 R C -1.621 174.718 176.300 0.065 0.000 1.782 46 R CA -0.050 56.080 56.100 0.050 0.000 1.310 46 R CB -0.485 29.844 30.300 0.048 0.000 1.337 46 R HN 0.631 nan 8.270 nan 0.000 0.546 47 I N 1.906 122.516 120.570 0.067 0.000 2.612 47 I HA 0.706 4.876 4.170 0.000 0.000 0.295 47 I C 0.751 176.927 176.117 0.098 0.000 1.011 47 I CA -0.387 60.961 61.300 0.079 0.000 1.326 47 I CB 1.914 39.951 38.000 0.061 0.000 1.427 47 I HN 0.714 nan 8.210 nan 0.000 0.537 48 G N 3.376 112.256 108.800 0.135 0.000 2.720 48 G HA2 0.573 4.533 3.960 0.000 0.000 0.295 48 G HA3 0.573 4.533 3.960 0.000 0.000 0.295 48 G C -1.826 173.157 174.900 0.138 0.000 1.437 48 G CA -0.398 44.758 45.100 0.094 0.000 0.886 48 G HN 0.315 nan 8.290 nan 0.000 0.509 49 V N 1.513 121.448 119.914 0.036 0.000 2.313 49 V HA 0.444 4.564 4.120 0.000 0.000 0.278 49 V C -0.924 175.164 176.094 -0.010 0.000 1.017 49 V CA -0.593 61.749 62.300 0.071 0.000 0.823 49 V CB 0.491 32.312 31.823 -0.002 0.000 1.010 49 V HN 0.507 nan 8.190 nan 0.000 0.443 50 F N 5.673 125.629 119.950 0.010 0.000 2.404 50 F HA 0.671 5.198 4.527 0.000 0.000 0.345 50 F C 0.310 176.070 175.800 -0.066 0.000 1.110 50 F CA -0.577 57.425 58.000 0.004 0.000 1.130 50 F CB 1.037 40.047 39.000 0.017 0.000 1.129 50 F HN 0.234 nan 8.300 nan 0.000 0.500 51 I N 2.227 122.819 120.570 0.037 0.000 2.769 51 I HA 0.295 4.465 4.170 0.000 0.000 0.298 51 I C -0.797 175.298 176.117 -0.037 0.000 1.128 51 I CA -1.171 60.061 61.300 -0.112 0.000 1.031 51 I CB 2.504 40.200 38.000 -0.506 0.000 1.235 51 I HN 0.377 nan 8.210 nan 0.000 0.423 52 K N 4.393 124.775 120.400 -0.029 0.000 2.183 52 K HA 0.688 5.008 4.320 0.000 0.000 0.272 52 K C -0.510 176.004 176.600 -0.145 0.000 1.113 52 K CA -0.112 56.191 56.287 0.028 0.000 0.949 52 K CB 0.782 33.340 32.500 0.097 0.000 1.365 52 K HN 0.682 nan 8.250 nan 0.000 0.420 53 A N 1.724 124.480 122.820 -0.108 0.000 2.529 53 A HA 0.933 5.253 4.320 0.000 0.000 0.296 53 A C -0.480 177.154 177.584 0.082 0.000 1.205 53 A CA -0.293 51.620 52.037 -0.207 0.000 0.671 53 A CB 1.686 20.846 19.000 0.267 0.000 1.301 53 A HN 0.662 nan 8.150 nan 0.000 0.450 54 G N -1.556 107.419 108.800 0.292 0.000 2.361 54 G HA2 0.474 4.434 3.960 0.000 0.000 0.331 54 G HA3 0.474 4.434 3.960 0.000 0.000 0.331 54 G C 0.695 175.808 174.900 0.355 0.000 1.324 54 G CA 0.504 45.775 45.100 0.286 0.000 0.984 54 G HN 2.130 nan 8.290 nan 0.000 0.586 55 S N -0.358 115.439 115.700 0.162 0.000 2.440 55 S HA -0.200 4.270 4.470 0.000 0.000 0.240 55 S C 2.060 176.755 174.600 0.159 0.000 1.014 55 S CA 1.826 60.092 58.200 0.110 0.000 0.980 55 S CB -0.259 62.928 63.200 -0.020 0.000 0.775 55 S HN 0.897 nan 8.310 nan 0.000 0.499 56 R N -0.024 120.592 120.500 0.193 0.000 2.152 56 R HA -0.096 4.244 4.340 0.000 0.000 0.232 56 R C 0.848 177.169 176.300 0.036 0.000 1.117 56 R CA 1.401 57.535 56.100 0.057 0.000 0.981 56 R CB -0.248 30.033 30.300 -0.031 0.000 0.870 56 R HN 0.613 nan 8.270 nan 0.000 0.451 57 Y N 0.326 120.698 120.300 0.120 0.000 2.457 57 Y HA 0.297 4.847 4.550 0.000 0.000 0.263 57 Y C 0.101 176.099 175.900 0.163 0.000 1.164 57 Y CA -0.482 57.682 58.100 0.106 0.000 1.274 57 Y CB 0.111 38.594 38.460 0.038 0.000 1.097 57 Y HN -0.025 nan 8.280 nan 0.000 0.523 58 E N 0.294 120.695 120.200 0.336 0.000 2.373 58 E HA 0.302 4.652 4.350 0.000 0.000 0.263 58 E C -0.234 176.454 176.600 0.147 0.000 1.073 58 E CA 0.056 56.607 56.400 0.251 0.000 0.894 58 E CB 0.878 30.681 29.700 0.172 0.000 1.008 58 E HN 0.031 nan 8.360 nan 0.000 0.420 59 T N 0.326 114.955 114.554 0.125 0.000 2.930 59 T HA 0.064 4.414 4.350 0.000 0.000 0.290 59 T C 1.095 175.844 174.700 0.082 0.000 1.052 59 T CA -0.697 61.456 62.100 0.088 0.000 1.017 59 T CB 1.600 70.517 68.868 0.081 0.000 1.137 59 T HN 0.514 nan 8.240 nan 0.000 0.511 60 T N 1.088 115.686 114.554 0.073 0.000 2.802 60 T HA -0.202 4.148 4.350 0.000 0.000 0.269 60 T C 2.011 176.775 174.700 0.106 0.000 1.062 60 T CA 1.964 64.119 62.100 0.091 0.000 1.133 60 T CB -0.570 68.338 68.868 0.067 0.000 0.852 60 T HN 0.658 nan 8.240 nan 0.000 0.485 61 A N 2.037 124.906 122.820 0.081 0.000 1.930 61 A HA -0.035 4.285 4.320 0.000 0.000 0.217 61 A C 1.836 179.460 177.584 0.067 0.000 1.175 61 A CA 1.705 53.785 52.037 0.073 0.000 0.627 61 A CB -0.289 18.746 19.000 0.058 0.000 0.815 61 A HN 0.757 nan 8.150 nan 0.000 0.443 62 N N -0.455 118.285 118.700 0.068 0.000 2.291 62 N HA 0.199 4.939 4.740 0.000 0.000 0.244 62 N C -0.243 175.274 175.510 0.012 0.000 1.216 62 N CA -0.386 52.689 53.050 0.043 0.000 0.879 62 N CB -0.771 37.762 38.487 0.078 0.000 1.167 62 N HN 0.339 nan 8.380 nan 0.000 0.515 63 L N 0.351 121.581 121.223 0.012 0.000 2.586 63 L HA -0.015 4.325 4.340 0.000 0.000 0.307 63 L C 1.760 178.574 176.870 -0.093 0.000 1.274 63 L CA 1.578 56.402 54.840 -0.027 0.000 0.857 63 L CB -0.066 41.969 42.059 -0.041 0.000 1.099 63 L HN 0.507 nan 8.230 nan 0.000 0.525 64 G N 0.413 109.167 108.800 -0.078 0.000 2.322 64 G HA2 -0.430 3.530 3.960 0.000 0.000 0.264 64 G HA3 -0.430 3.530 3.960 0.000 0.000 0.264 64 G C 1.065 175.880 174.900 -0.141 0.000 0.992 64 G CA 1.094 46.145 45.100 -0.082 0.000 0.624 64 G HN 0.765 nan 8.290 nan 0.000 0.543 65 T N 0.228 114.670 114.554 -0.187 0.000 2.849 65 T HA 0.119 4.469 4.350 0.000 0.000 0.270 65 T C 2.630 177.045 174.700 -0.475 0.000 1.066 65 T CA 2.700 64.624 62.100 -0.293 0.000 1.130 65 T CB -0.444 68.285 68.868 -0.233 0.000 0.864 65 T HN 1.347 nan 8.240 nan 0.000 0.481 66 A N 0.220 122.743 122.820 -0.495 0.000 1.855 66 A HA -0.055 4.265 4.320 0.000 0.000 0.215 66 A C 2.074 179.524 177.584 -0.223 0.000 1.191 66 A CA 2.033 53.729 52.037 -0.568 0.000 0.613 66 A CB -1.385 17.410 19.000 -0.341 0.000 0.829 66 A HN 0.839 nan 8.150 nan 0.000 0.442 67 H N -0.929 118.016 119.070 -0.209 0.000 2.267 67 H HA -0.233 4.323 4.556 0.000 0.000 0.291 67 H C 2.043 177.284 175.328 -0.144 0.000 1.094 67 H CA 1.796 57.776 56.048 -0.113 0.000 1.227 67 H CB -0.136 29.600 29.762 -0.044 0.000 1.351 67 H HN 0.347 nan 8.280 nan 0.000 0.483 68 L N 0.636 121.766 121.223 -0.154 0.000 2.012 68 L HA -0.163 4.178 4.340 0.000 0.000 0.210 68 L C 2.441 179.165 176.870 -0.244 0.000 1.073 68 L CA 1.489 56.165 54.840 -0.272 0.000 0.748 68 L CB -0.865 41.001 42.059 -0.322 0.000 0.891 68 L HN 0.411 nan 8.230 nan 0.000 0.431 69 L N -0.213 120.837 121.223 -0.288 0.000 2.129 69 L HA -0.235 4.106 4.340 0.000 0.000 0.212 69 L C 2.707 179.530 176.870 -0.078 0.000 1.087 69 L CA 1.984 56.660 54.840 -0.274 0.000 0.757 69 L CB -0.703 41.167 42.059 -0.315 0.000 0.896 69 L HN 0.394 nan 8.230 nan 0.000 0.434 70 R N -0.856 119.609 120.500 -0.058 0.000 2.066 70 R HA -0.100 4.240 4.340 0.000 0.000 0.232 70 R C 2.160 178.414 176.300 -0.077 0.000 1.131 70 R CA 1.660 57.723 56.100 -0.061 0.000 0.955 70 R CB -0.247 30.039 30.300 -0.023 0.000 0.851 70 R HN 0.466 nan 8.270 nan 0.000 0.432 71 L N -0.025 121.166 121.223 -0.055 0.000 2.217 71 L HA 0.079 4.419 4.340 0.000 0.000 0.211 71 L C 2.356 179.183 176.870 -0.072 0.000 1.107 71 L CA 0.750 55.549 54.840 -0.069 0.000 0.783 71 L CB -0.431 41.577 42.059 -0.085 0.000 0.919 71 L HN 0.238 nan 8.230 nan 0.000 0.442 72 A N 0.523 123.289 122.820 -0.091 0.000 2.248 72 A HA -0.091 4.229 4.320 0.000 0.000 0.210 72 A C 2.405 180.024 177.584 0.058 0.000 1.174 72 A CA 1.102 53.097 52.037 -0.071 0.000 0.750 72 A CB -0.519 18.344 19.000 -0.229 0.000 0.780 72 A HN 0.524 nan 8.150 nan 0.000 0.478 73 S N 1.238 116.983 115.700 0.074 0.000 2.387 73 S HA -0.130 4.340 4.470 0.000 0.000 0.230 73 S C -0.203 174.465 174.600 0.113 0.000 1.035 73 S CA 1.474 59.767 58.200 0.154 0.000 1.014 73 S CB -1.477 61.770 63.200 0.079 0.000 0.836 73 S HN 0.624 nan 8.310 nan 0.000 0.466 74 P HA 0.278 nan 4.420 nan 0.000 0.249 74 P C 0.227 177.556 177.300 0.049 0.000 1.229 74 P CA -0.010 63.110 63.100 0.033 0.000 0.788 74 P CB -0.118 31.579 31.700 -0.004 0.000 1.072 75 L N 0.867 122.133 121.223 0.072 0.000 2.473 75 L HA 0.126 4.466 4.340 0.000 0.000 0.268 75 L C 1.184 178.100 176.870 0.077 0.000 1.215 75 L CA -0.325 54.560 54.840 0.075 0.000 0.823 75 L CB -0.184 41.934 42.059 0.098 0.000 1.099 75 L HN -0.028 nan 8.230 nan 0.000 0.483 76 T N -1.251 113.343 114.554 0.067 0.000 2.946 76 T HA 0.205 4.555 4.350 0.000 0.000 0.311 76 T C 0.192 174.905 174.700 0.023 0.000 1.063 76 T CA -0.633 61.506 62.100 0.065 0.000 1.139 76 T CB 0.470 69.387 68.868 0.083 0.000 0.994 76 T HN 0.783 nan 8.240 nan 0.000 0.547 77 T N -0.351 114.217 114.554 0.025 0.000 2.940 77 T HA 0.471 4.821 4.350 0.000 0.000 0.288 77 T C 0.949 175.641 174.700 -0.013 0.000 1.045 77 T CA -1.275 60.811 62.100 -0.023 0.000 1.018 77 T CB 1.591 70.454 68.868 -0.007 0.000 1.151 77 T HN 0.545 nan 8.240 nan 0.000 0.529 78 K N -0.025 120.353 120.400 -0.037 0.000 2.280 78 K HA 0.043 4.363 4.320 0.000 0.000 0.202 78 K C 2.006 178.601 176.600 -0.007 0.000 1.047 78 K CA 1.271 57.546 56.287 -0.020 0.000 0.942 78 K CB -0.315 32.166 32.500 -0.033 0.000 0.739 78 K HN 0.774 nan 8.250 nan 0.000 0.457 79 G N 0.037 108.828 108.800 -0.015 0.000 2.724 79 G HA2 0.254 4.214 3.960 0.000 0.000 0.205 79 G HA3 0.254 4.214 3.960 0.000 0.000 0.205 79 G C -0.080 174.829 174.900 0.013 0.000 1.112 79 G CA 0.185 45.274 45.100 -0.019 0.000 0.793 79 G HN 0.263 nan 8.290 nan 0.000 0.526 80 A N 0.532 123.382 122.820 0.051 0.000 2.371 80 A HA 0.684 5.005 4.320 0.000 0.000 0.311 80 A C 0.065 177.730 177.584 0.135 0.000 1.068 80 A CA -0.235 51.882 52.037 0.133 0.000 0.744 80 A CB 1.330 20.488 19.000 0.263 0.000 1.239 80 A HN 0.645 nan 8.150 nan 0.000 0.435 81 S N 1.429 117.222 115.700 0.155 0.000 2.565 81 S HA 0.302 4.772 4.470 0.000 0.000 0.274 81 S C 1.271 175.962 174.600 0.152 0.000 1.309 81 S CA 0.233 58.528 58.200 0.158 0.000 1.043 81 S CB 1.418 64.736 63.200 0.196 0.000 0.939 81 S HN 1.349 nan 8.310 nan 0.000 0.504 82 S N 1.619 117.403 115.700 0.141 0.000 2.421 82 S HA -0.231 4.240 4.470 0.000 0.000 0.239 82 S C 1.248 175.922 174.600 0.123 0.000 1.054 82 S CA 1.894 60.163 58.200 0.115 0.000 1.035 82 S CB -0.795 62.481 63.200 0.127 0.000 0.840 82 S HN 0.749 nan 8.310 nan 0.000 0.475 83 F N 1.849 121.807 119.950 0.013 0.000 2.053 83 F HA 0.169 4.696 4.527 0.000 0.000 0.292 83 F C 2.505 178.284 175.800 -0.036 0.000 1.125 83 F CA 1.806 59.802 58.000 -0.006 0.000 1.193 83 F CB -0.766 38.241 39.000 0.011 0.000 0.996 83 F HN 0.079 nan 8.300 nan 0.000 0.470 84 R N 0.423 120.903 120.500 -0.033 0.000 2.152 84 R HA -0.127 4.213 4.340 0.000 0.000 0.232 84 R C 2.246 178.339 176.300 -0.345 0.000 1.117 84 R CA 1.596 57.595 56.100 -0.167 0.000 0.981 84 R CB -0.442 29.928 30.300 0.118 0.000 0.870 84 R HN 0.445 nan 8.270 nan 0.000 0.451 85 I N -0.486 119.925 120.570 -0.266 0.000 2.226 85 I HA -0.263 3.907 4.170 0.000 0.000 0.245 85 I C 1.929 177.705 176.117 -0.568 0.000 1.100 85 I CA 1.514 62.515 61.300 -0.498 0.000 1.374 85 I CB -0.277 37.648 38.000 -0.125 0.000 1.057 85 I HN 0.191 nan 8.210 nan 0.000 0.413 86 T N 0.082 114.418 114.554 -0.364 0.000 2.770 86 T HA -0.025 4.325 4.350 0.000 0.000 0.258 86 T C 2.035 176.514 174.700 -0.368 0.000 1.039 86 T CA 0.687 62.601 62.100 -0.310 0.000 1.143 86 T CB -0.093 68.653 68.868 -0.202 0.000 0.866 86 T HN 0.131 nan 8.240 nan 0.000 0.428 87 R N 1.027 121.242 120.500 -0.476 0.000 2.120 87 R HA 0.049 4.389 4.340 0.000 0.000 0.234 87 R C 2.661 178.741 176.300 -0.366 0.000 1.123 87 R CA 1.212 57.037 56.100 -0.458 0.000 0.975 87 R CB -1.231 28.632 30.300 -0.727 0.000 0.866 87 R HN 0.501 nan 8.270 nan 0.000 0.446 88 G N 0.810 109.342 108.800 -0.446 0.000 2.394 88 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 88 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 88 G C 1.586 176.296 174.900 -0.317 0.000 1.176 88 G CA 0.182 45.063 45.100 -0.364 0.000 0.786 88 G HN 0.212 nan 8.290 nan 0.000 0.533 89 I N 0.488 120.776 120.570 -0.469 0.000 2.394 89 I HA -0.075 4.095 4.170 0.000 0.000 0.251 89 I C 2.650 178.666 176.117 -0.168 0.000 1.136 89 I CA 0.858 62.011 61.300 -0.245 0.000 1.425 89 I CB -0.115 37.741 38.000 -0.239 0.000 1.079 89 I HN 0.251 nan 8.210 nan 0.000 0.425 90 E N 0.980 121.063 120.200 -0.195 0.000 2.158 90 E HA -0.118 4.232 4.350 0.000 0.000 0.191 90 E C 2.349 178.869 176.600 -0.133 0.000 0.982 90 E CA 0.969 57.282 56.400 -0.145 0.000 0.823 90 E CB -0.066 29.546 29.700 -0.148 0.000 0.766 90 E HN 0.455 nan 8.360 nan 0.000 0.468 91 A N 1.420 124.150 122.820 -0.151 0.000 2.032 91 A HA -0.144 4.176 4.320 0.000 0.000 0.221 91 A C 2.136 179.623 177.584 -0.162 0.000 1.165 91 A CA 1.580 53.537 52.037 -0.133 0.000 0.645 91 A CB -0.400 18.528 19.000 -0.120 0.000 0.807 91 A HN 0.212 nan 8.150 nan 0.000 0.453 92 V N -4.568 115.228 119.914 -0.197 0.000 3.006 92 V HA 0.607 4.727 4.120 0.000 0.000 0.357 92 V C 0.958 176.945 176.094 -0.179 0.000 1.377 92 V CA 0.176 62.277 62.300 -0.332 0.000 1.198 92 V CB -0.868 30.664 31.823 -0.484 0.000 1.216 92 V HN 1.353 nan 8.190 nan 0.000 0.520 93 G N 0.219 108.956 108.800 -0.105 0.000 2.321 93 G HA2 -0.167 3.793 3.960 0.000 0.000 0.287 93 G HA3 -0.167 3.793 3.960 0.000 0.000 0.287 93 G C 0.580 175.466 174.900 -0.024 0.000 1.018 93 G CA 0.495 45.567 45.100 -0.048 0.000 0.855 93 G HN 1.409 nan 8.290 nan 0.000 0.507 94 G N -0.944 107.833 108.800 -0.038 0.000 2.535 94 G HA2 0.846 4.806 3.960 0.000 0.000 0.303 94 G HA3 0.846 4.806 3.960 0.000 0.000 0.303 94 G C 0.281 175.170 174.900 -0.017 0.000 1.237 94 G CA 0.609 45.704 45.100 -0.008 0.000 0.986 94 G HN 1.615 nan 8.290 nan 0.000 0.494 95 S N -1.799 113.901 115.700 0.001 0.000 2.697 95 S HA 0.798 5.268 4.470 0.000 0.000 0.289 95 S C -1.407 173.192 174.600 -0.001 0.000 1.149 95 S CA -0.784 57.411 58.200 -0.007 0.000 0.850 95 S CB 2.054 65.260 63.200 0.010 0.000 1.151 95 S HN 1.441 nan 8.310 nan 0.000 0.491 96 L N 0.941 122.153 121.223 -0.019 0.000 2.641 96 L HA 0.761 5.101 4.340 0.000 0.000 0.261 96 L C -1.318 175.506 176.870 -0.076 0.000 0.926 96 L CA 0.300 55.129 54.840 -0.018 0.000 0.917 96 L CB 1.405 43.456 42.059 -0.015 0.000 1.361 96 L HN 1.248 nan 8.230 nan 0.000 0.417 97 S N 2.644 118.275 115.700 -0.116 0.000 2.588 97 S HA 0.905 5.375 4.470 0.000 0.000 0.269 97 S C -1.462 172.873 174.600 -0.442 0.000 1.157 97 S CA -0.825 57.191 58.200 -0.306 0.000 0.824 97 S CB 1.854 64.800 63.200 -0.424 0.000 1.126 97 S HN 0.561 nan 8.310 nan 0.000 0.464 98 V N 1.981 121.518 119.914 -0.628 0.000 2.531 98 V HA 0.583 4.703 4.120 0.000 0.000 0.301 98 V C -1.768 173.957 176.094 -0.615 0.000 1.034 98 V CA -0.478 61.438 62.300 -0.641 0.000 0.865 98 V CB 1.056 32.449 31.823 -0.717 0.000 0.995 98 V HN 0.887 nan 8.190 nan 0.000 0.424 99 Y N 2.164 122.334 120.300 -0.215 0.000 2.446 99 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 99 Y C 0.359 176.191 175.900 -0.113 0.000 0.984 99 Y CA -0.753 57.269 58.100 -0.130 0.000 1.058 99 Y CB 2.427 40.827 38.460 -0.100 0.000 1.220 99 Y HN 0.672 nan 8.280 nan 0.000 0.455 100 S N -0.404 115.339 115.700 0.072 0.000 2.537 100 S HA 0.696 5.166 4.470 0.000 0.000 0.271 100 S C -0.604 174.007 174.600 0.019 0.000 1.148 100 S CA -0.763 57.462 58.200 0.041 0.000 0.868 100 S CB 1.496 64.704 63.200 0.014 0.000 1.115 100 S HN 0.786 nan 8.310 nan 0.000 0.461 101 T N -0.401 114.183 114.554 0.050 0.000 2.892 101 T HA 0.515 4.865 4.350 0.000 0.000 0.280 101 T C 0.960 175.675 174.700 0.025 0.000 1.004 101 T CA -1.057 61.073 62.100 0.050 0.000 0.950 101 T CB 0.616 69.568 68.868 0.139 0.000 1.309 101 T HN 0.665 nan 8.240 nan 0.000 0.592 102 R N 0.719 121.221 120.500 0.003 0.000 2.280 102 R HA 0.069 4.409 4.340 0.000 0.000 0.207 102 R C 1.481 177.823 176.300 0.070 0.000 1.043 102 R CA 1.147 57.217 56.100 -0.050 0.000 1.006 102 R CB -0.152 30.016 30.300 -0.219 0.000 0.885 102 R HN 0.883 nan 8.270 nan 0.000 0.467 103 E N 0.887 121.169 120.200 0.135 0.000 2.715 103 E HA 0.071 4.421 4.350 0.000 0.000 0.224 103 E C -0.540 176.198 176.600 0.230 0.000 0.962 103 E CA -0.373 56.176 56.400 0.249 0.000 1.145 103 E CB 0.417 30.241 29.700 0.208 0.000 1.083 103 E HN 0.033 nan 8.360 nan 0.000 0.506 104 K N 0.604 121.108 120.400 0.173 0.000 2.502 104 K HA 0.589 4.909 4.320 0.000 0.000 0.257 104 K C -1.287 175.381 176.600 0.113 0.000 0.938 104 K CA -0.623 55.752 56.287 0.147 0.000 0.819 104 K CB 2.178 34.780 32.500 0.169 0.000 1.333 104 K HN 0.010 nan 8.250 nan 0.000 0.434 105 M N 1.693 121.345 119.600 0.087 0.000 2.393 105 M HA 0.433 4.913 4.480 0.000 0.000 0.299 105 M C -1.304 175.009 176.300 0.021 0.000 1.103 105 M CA -0.530 54.816 55.300 0.076 0.000 0.910 105 M CB 3.087 35.790 32.600 0.172 0.000 1.659 105 M HN 0.843 nan 8.290 nan 0.000 0.445 106 T N 2.107 116.637 114.554 -0.040 0.000 2.890 106 T HA 0.463 4.813 4.350 0.000 0.000 0.295 106 T C -1.414 173.233 174.700 -0.090 0.000 0.993 106 T CA -0.489 61.503 62.100 -0.180 0.000 0.979 106 T CB 0.527 69.120 68.868 -0.458 0.000 0.967 106 T HN 0.315 nan 8.240 nan 0.000 0.441 107 Y N 2.747 122.950 120.300 -0.162 0.000 2.595 107 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 107 Y C 0.916 176.777 175.900 -0.064 0.000 0.996 107 Y CA -1.346 56.713 58.100 -0.070 0.000 1.260 107 Y CB 0.098 38.545 38.460 -0.021 0.000 1.108 107 Y HN 0.815 nan 8.280 nan 0.000 0.509 108 C N 1.562 120.906 119.300 0.073 0.000 2.529 108 C HA 0.984 5.444 4.460 0.000 0.000 0.329 108 C C 0.012 175.055 174.990 0.089 0.000 1.194 108 C CA -1.363 57.702 59.018 0.078 0.000 1.779 108 C CB 0.700 28.476 27.740 0.061 0.000 2.322 108 C HN 0.637 nan 8.230 nan 0.000 0.500 109 V N -0.832 119.133 119.914 0.084 0.000 2.789 109 V HA 0.746 4.866 4.120 0.000 0.000 0.311 109 V C -0.807 175.330 176.094 0.071 0.000 1.073 109 V CA -0.337 62.008 62.300 0.075 0.000 0.921 109 V CB 1.677 33.549 31.823 0.082 0.000 1.009 109 V HN 1.023 nan 8.190 nan 0.000 0.426 110 E N 2.477 122.714 120.200 0.063 0.000 2.249 110 E HA 0.861 5.211 4.350 0.000 0.000 0.263 110 E C -0.834 175.803 176.600 0.061 0.000 0.950 110 E CA -0.421 56.014 56.400 0.059 0.000 0.827 110 E CB 2.302 32.034 29.700 0.054 0.000 1.220 110 E HN 1.319 nan 8.360 nan 0.000 0.411 111 C N -1.261 118.078 119.300 0.066 0.000 2.951 111 C HA 0.308 4.768 4.460 0.000 0.000 0.331 111 C C -0.969 174.077 174.990 0.094 0.000 1.256 111 C CA -1.184 57.888 59.018 0.090 0.000 1.176 111 C CB -0.672 27.139 27.740 0.119 0.000 1.349 111 C HN 0.778 nan 8.230 nan 0.000 0.473 112 L N 2.127 123.432 121.223 0.138 0.000 2.482 112 L HA 0.284 4.625 4.340 0.000 0.000 0.273 112 L C 2.069 178.951 176.870 0.021 0.000 1.228 112 L CA -0.133 54.759 54.840 0.086 0.000 0.827 112 L CB 0.151 42.287 42.059 0.127 0.000 1.099 112 L HN 0.856 nan 8.230 nan 0.000 0.494 113 R N 0.824 121.308 120.500 -0.026 0.000 2.094 113 R HA -0.171 4.169 4.340 0.000 0.000 0.239 113 R C 1.388 177.627 176.300 -0.103 0.000 1.137 113 R CA 1.939 58.010 56.100 -0.048 0.000 0.943 113 R CB -0.486 29.789 30.300 -0.042 0.000 0.850 113 R HN 0.718 nan 8.270 nan 0.000 0.433 114 D N 0.262 120.525 120.400 -0.229 0.000 2.389 114 D HA -0.140 4.500 4.640 0.000 0.000 0.221 114 D C 0.763 176.842 176.300 -0.368 0.000 0.974 114 D CA 1.067 54.868 54.000 -0.332 0.000 0.923 114 D CB -0.154 40.374 40.800 -0.453 0.000 0.892 114 D HN 0.484 nan 8.370 nan 0.000 0.518 115 H N -0.349 118.735 119.070 0.024 0.000 2.512 115 H HA 0.212 4.769 4.556 0.000 0.000 0.276 115 H C 1.854 177.200 175.328 0.031 0.000 1.126 115 H CA -0.276 55.789 56.048 0.029 0.000 1.060 115 H CB 0.402 30.183 29.762 0.031 0.000 1.646 115 H HN -0.023 nan 8.280 nan 0.000 0.571 116 V N 1.649 121.616 119.914 0.089 0.000 2.244 116 V HA -0.265 3.855 4.120 0.000 0.000 0.244 116 V C 2.381 178.512 176.094 0.060 0.000 1.042 116 V CA 2.320 64.660 62.300 0.066 0.000 1.006 116 V CB -0.225 31.616 31.823 0.030 0.000 0.641 116 V HN 0.529 nan 8.190 nan 0.000 0.446 117 D N -0.271 120.159 120.400 0.050 0.000 2.149 117 D HA -0.251 4.389 4.640 0.000 0.000 0.194 117 D C 1.901 178.208 176.300 0.011 0.000 1.001 117 D CA 2.256 56.279 54.000 0.037 0.000 0.849 117 D CB -0.835 39.993 40.800 0.046 0.000 0.939 117 D HN 0.464 nan 8.370 nan 0.000 0.449 118 T N 0.951 115.536 114.554 0.052 0.000 2.701 118 T HA -0.067 4.283 4.350 0.000 0.000 0.263 118 T C 2.263 177.003 174.700 0.068 0.000 1.040 118 T CA 1.336 63.466 62.100 0.050 0.000 1.147 118 T CB -0.458 68.483 68.868 0.122 0.000 0.865 118 T HN 0.054 nan 8.240 nan 0.000 0.426 119 V N 1.272 121.265 119.914 0.132 0.000 3.078 119 V HA -0.095 4.025 4.120 0.000 0.000 0.265 119 V C 2.269 178.432 176.094 0.115 0.000 1.122 119 V CA 1.134 63.547 62.300 0.188 0.000 1.141 119 V CB -0.706 31.198 31.823 0.135 0.000 0.735 119 V HN 0.348 nan 8.190 nan 0.000 0.498 120 M N 0.368 119.975 119.600 0.012 0.000 2.193 120 M HA -0.076 4.404 4.480 0.000 0.000 0.265 120 M C 2.106 178.306 176.300 -0.167 0.000 1.071 120 M CA 1.824 57.097 55.300 -0.045 0.000 1.140 120 M CB -0.528 32.047 32.600 -0.042 0.000 1.369 120 M HN 0.412 nan 8.290 nan 0.000 0.423 121 E N -0.827 119.179 120.200 -0.324 0.000 2.108 121 E HA -0.293 4.057 4.350 0.000 0.000 0.203 121 E C 1.780 178.097 176.600 -0.471 0.000 1.022 121 E CA 2.332 58.421 56.400 -0.519 0.000 0.823 121 E CB -0.399 28.860 29.700 -0.735 0.000 0.744 121 E HN 0.708 nan 8.360 nan 0.000 0.456 122 Y N -0.116 120.143 120.300 -0.069 0.000 2.220 122 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 122 Y C 2.336 178.220 175.900 -0.027 0.000 1.129 122 Y CA 0.659 58.733 58.100 -0.043 0.000 1.161 122 Y CB -0.427 38.017 38.460 -0.027 0.000 0.997 122 Y HN 0.162 nan 8.280 nan 0.000 0.522 123 L N 0.578 121.859 121.223 0.097 0.000 2.012 123 L HA -0.216 4.124 4.340 0.000 0.000 0.210 123 L C 2.249 179.119 176.870 -0.000 0.000 1.073 123 L CA 1.489 56.373 54.840 0.072 0.000 0.748 123 L CB -1.041 41.057 42.059 0.064 0.000 0.891 123 L HN 0.395 nan 8.230 nan 0.000 0.431 124 L N -0.729 120.454 121.223 -0.068 0.000 1.989 124 L HA -0.272 4.068 4.340 0.000 0.000 0.211 124 L C 2.419 179.234 176.870 -0.092 0.000 1.071 124 L CA 1.944 56.720 54.840 -0.107 0.000 0.749 124 L CB -0.586 41.336 42.059 -0.229 0.000 0.890 124 L HN 0.426 nan 8.230 nan 0.000 0.431 125 N N -0.212 118.428 118.700 -0.099 0.000 2.084 125 N HA -0.177 4.563 4.740 0.000 0.000 0.190 125 N C 1.817 177.310 175.510 -0.028 0.000 1.030 125 N CA 1.866 54.877 53.050 -0.065 0.000 0.849 125 N CB -0.313 38.144 38.487 -0.049 0.000 1.012 125 N HN 0.261 nan 8.380 nan 0.000 0.423 126 V N 1.087 121.015 119.914 0.022 0.000 2.392 126 V HA -0.214 3.906 4.120 0.000 0.000 0.249 126 V C 2.429 178.508 176.094 -0.025 0.000 1.059 126 V CA 2.241 64.574 62.300 0.055 0.000 1.051 126 V CB -1.043 30.875 31.823 0.159 0.000 0.658 126 V HN 0.557 nan 8.190 nan 0.000 0.455 127 T N -2.940 111.546 114.554 -0.114 0.000 3.035 127 T HA -0.078 4.272 4.350 0.000 0.000 0.259 127 T C 1.698 176.391 174.700 -0.011 0.000 1.078 127 T CA 1.357 63.346 62.100 -0.184 0.000 1.132 127 T CB -0.046 68.637 68.868 -0.307 0.000 0.900 127 T HN 0.605 nan 8.240 nan 0.000 0.480 128 T N -0.822 113.711 114.554 -0.036 0.000 3.026 128 T HA 0.523 4.873 4.350 0.000 0.000 0.245 128 T C 1.387 176.054 174.700 -0.056 0.000 1.004 128 T CA 0.274 62.364 62.100 -0.017 0.000 1.069 128 T CB -0.182 68.679 68.868 -0.012 0.000 1.005 128 T HN 0.384 nan 8.240 nan 0.000 0.472 129 A N 3.462 126.233 122.820 -0.082 0.000 3.106 129 A HA 0.577 4.897 4.320 0.000 0.000 0.306 129 A C -2.580 174.903 177.584 -0.168 0.000 1.192 129 A CA -1.494 50.480 52.037 -0.105 0.000 0.994 129 A CB 0.075 19.031 19.000 -0.073 0.000 1.107 129 A HN 0.488 nan 8.150 nan 0.000 0.585 130 P HA 0.210 nan 4.420 nan 0.000 0.277 130 P C -0.089 176.865 177.300 -0.578 0.000 1.240 130 P CA 0.069 62.854 63.100 -0.525 0.000 0.798 130 P CB 1.547 32.668 31.700 -0.964 0.000 0.979 131 E N 0.674 120.623 120.200 -0.419 0.000 2.447 131 E HA 0.155 4.505 4.350 0.000 0.000 0.204 131 E C -0.046 176.490 176.600 -0.105 0.000 0.977 131 E CA -0.285 56.005 56.400 -0.184 0.000 0.950 131 E CB -0.196 29.456 29.700 -0.080 0.000 0.975 131 E HN 0.433 nan 8.360 nan 0.000 0.496 132 F N 2.332 122.183 119.950 -0.165 0.000 2.694 132 F HA -0.288 4.240 4.527 0.000 0.000 0.215 132 F C -0.018 175.641 175.800 -0.234 0.000 1.032 132 F CA -0.207 57.643 58.000 -0.251 0.000 0.871 132 F CB -1.263 37.460 39.000 -0.462 0.000 0.776 132 F HN -0.026 nan 8.300 nan 0.000 0.850 133 R N 1.331 121.694 120.500 -0.229 0.000 2.421 133 R HA 0.038 4.379 4.340 0.000 0.000 0.305 133 R C -1.464 174.396 176.300 -0.733 0.000 1.039 133 R CA -1.386 54.301 56.100 -0.688 0.000 1.003 133 R CB 0.133 29.712 30.300 -1.202 0.000 0.959 133 R HN 0.031 nan 8.270 nan 0.000 0.427 134 P HA -0.268 nan 4.420 nan 0.000 0.221 134 P C 0.825 178.046 177.300 -0.131 0.000 1.160 134 P CA 1.776 64.756 63.100 -0.201 0.000 0.933 134 P CB -0.097 31.597 31.700 -0.010 0.000 0.793 135 W N 0.290 121.606 121.300 0.025 0.000 2.353 135 W HA -0.078 4.582 4.660 0.000 0.000 0.319 135 W C 1.976 178.500 176.519 0.009 0.000 1.207 135 W CA 1.132 58.484 57.345 0.012 0.000 1.291 135 W CB -1.724 27.743 29.460 0.011 0.000 1.159 135 W HN -0.033 nan 8.180 nan 0.000 0.478 136 E N 0.861 120.860 120.200 -0.334 0.000 2.086 136 E HA -0.260 4.090 4.350 0.000 0.000 0.200 136 E C 2.202 178.742 176.600 -0.099 0.000 1.012 136 E CA 2.452 58.780 56.400 -0.119 0.000 0.812 136 E CB -0.513 29.066 29.700 -0.202 0.000 0.743 136 E HN 0.226 nan 8.360 nan 0.000 0.453 137 V N 1.142 120.955 119.914 -0.169 0.000 2.255 137 V HA -0.285 3.835 4.120 0.000 0.000 0.247 137 V C 2.388 178.423 176.094 -0.099 0.000 1.051 137 V CA 2.343 64.555 62.300 -0.146 0.000 1.018 137 V CB -0.963 30.759 31.823 -0.168 0.000 0.641 137 V HN 0.364 nan 8.190 nan 0.000 0.445 138 T N -0.518 114.004 114.554 -0.054 0.000 2.759 138 T HA -0.203 4.147 4.350 0.000 0.000 0.269 138 T C 1.603 176.295 174.700 -0.014 0.000 1.042 138 T CA 1.632 63.718 62.100 -0.023 0.000 1.140 138 T CB -0.411 68.472 68.868 0.025 0.000 0.864 138 T HN 0.471 nan 8.240 nan 0.000 0.455 139 D N 0.802 121.211 120.400 0.016 0.000 2.178 139 D HA -0.015 4.625 4.640 0.000 0.000 0.202 139 D C 2.005 178.295 176.300 -0.018 0.000 0.974 139 D CA 0.504 54.516 54.000 0.020 0.000 0.841 139 D CB -0.294 40.543 40.800 0.061 0.000 0.953 139 D HN 0.236 nan 8.370 nan 0.000 0.478 140 L N 0.970 122.167 121.223 -0.043 0.000 2.068 140 L HA -0.093 4.248 4.340 0.000 0.000 0.204 140 L C 2.122 178.931 176.870 -0.103 0.000 1.076 140 L CA 1.487 56.283 54.840 -0.073 0.000 0.753 140 L CB -0.626 41.377 42.059 -0.093 0.000 0.910 140 L HN -0.097 nan 8.230 nan 0.000 0.439 141 Q N 0.446 120.176 119.800 -0.117 0.000 2.182 141 Q HA -0.229 4.111 4.340 0.000 0.000 0.213 141 Q C -0.502 175.417 176.000 -0.135 0.000 1.000 141 Q CA 2.530 58.248 55.803 -0.142 0.000 0.889 141 Q CB -1.709 26.953 28.738 -0.126 0.000 0.932 141 Q HN 0.532 nan 8.270 nan 0.000 0.415 142 P HA -0.173 nan 4.420 nan 0.000 0.228 142 P C 1.015 178.253 177.300 -0.103 0.000 1.151 142 P CA 1.223 64.268 63.100 -0.091 0.000 0.770 142 P CB 0.096 31.758 31.700 -0.063 0.000 0.786 143 Q N 0.531 120.264 119.800 -0.112 0.000 2.167 143 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 143 Q C 2.233 178.145 176.000 -0.146 0.000 0.970 143 Q CA 1.163 56.899 55.803 -0.112 0.000 0.855 143 Q CB -1.220 27.456 28.738 -0.104 0.000 0.911 143 Q HN 0.206 nan 8.270 nan 0.000 0.438 144 L N 0.100 121.194 121.223 -0.214 0.000 2.127 144 L HA -0.211 4.129 4.340 0.000 0.000 0.211 144 L C 2.446 179.201 176.870 -0.191 0.000 1.089 144 L CA 1.460 56.116 54.840 -0.305 0.000 0.757 144 L CB -0.447 41.360 42.059 -0.421 0.000 0.899 144 L HN 0.221 nan 8.230 nan 0.000 0.434 145 K N -0.331 119.974 120.400 -0.158 0.000 2.103 145 K HA -0.168 4.152 4.320 0.000 0.000 0.207 145 K C 1.967 178.492 176.600 -0.124 0.000 1.048 145 K CA 1.311 57.518 56.287 -0.134 0.000 0.930 145 K CB 0.059 32.494 32.500 -0.108 0.000 0.716 145 K HN 0.088 nan 8.250 nan 0.000 0.444 146 V N 0.711 120.561 119.914 -0.107 0.000 2.278 146 V HA -0.194 3.926 4.120 0.000 0.000 0.238 146 V C 1.845 177.882 176.094 -0.095 0.000 1.039 146 V CA 2.025 64.271 62.300 -0.089 0.000 1.017 146 V CB -0.451 31.330 31.823 -0.070 0.000 0.657 146 V HN 0.423 nan 8.190 nan 0.000 0.462 147 D N 0.161 120.509 120.400 -0.087 0.000 2.218 147 D HA -0.316 4.324 4.640 0.000 0.000 0.194 147 D C 2.090 178.285 176.300 -0.175 0.000 1.007 147 D CA 2.175 56.124 54.000 -0.084 0.000 0.879 147 D CB -0.137 40.660 40.800 -0.006 0.000 0.918 147 D HN 0.422 nan 8.370 nan 0.000 0.449 148 K N -0.730 119.562 120.400 -0.182 0.000 2.103 148 K HA 0.026 4.346 4.320 0.000 0.000 0.204 148 K C 2.007 178.490 176.600 -0.195 0.000 1.052 148 K CA 1.016 57.122 56.287 -0.302 0.000 0.945 148 K CB -0.159 32.210 32.500 -0.219 0.000 0.722 148 K HN 0.153 nan 8.250 nan 0.000 0.443 149 A N 0.912 123.644 122.820 -0.148 0.000 1.969 149 A HA -0.079 4.241 4.320 0.000 0.000 0.218 149 A C 2.185 179.762 177.584 -0.012 0.000 1.169 149 A CA 1.471 53.459 52.037 -0.081 0.000 0.635 149 A CB -0.701 18.250 19.000 -0.083 0.000 0.810 149 A HN 0.291 nan 8.150 nan 0.000 0.445 150 V N -2.266 117.625 119.914 -0.039 0.000 2.358 150 V HA -0.040 4.080 4.120 0.000 0.000 0.246 150 V C 2.486 178.581 176.094 0.002 0.000 1.047 150 V CA 1.814 64.103 62.300 -0.018 0.000 1.035 150 V CB -1.453 30.350 31.823 -0.034 0.000 0.658 150 V HN 0.477 nan 8.190 nan 0.000 0.452 151 A N 0.246 123.048 122.820 -0.031 0.000 1.865 151 A HA -0.114 4.206 4.320 0.000 0.000 0.217 151 A C 1.903 179.531 177.584 0.074 0.000 1.191 151 A CA 2.094 54.125 52.037 -0.011 0.000 0.623 151 A CB -1.159 17.706 19.000 -0.226 0.000 0.826 151 A HN 0.577 nan 8.150 nan 0.000 0.444 152 F N 1.026 120.921 119.950 -0.092 0.000 2.664 152 F HA -0.090 4.437 4.527 0.000 0.000 0.297 152 F C 2.409 178.183 175.800 -0.042 0.000 1.164 152 F CA 0.836 58.809 58.000 -0.044 0.000 1.472 152 F CB -0.339 38.632 39.000 -0.049 0.000 1.108 152 F HN 0.377 nan 8.300 nan 0.000 0.596 153 Q N -0.549 119.309 119.800 0.098 0.000 2.167 153 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 153 Q C 0.594 176.607 176.000 0.021 0.000 0.970 153 Q CA 0.962 56.799 55.803 0.056 0.000 0.855 153 Q CB -0.237 28.526 28.738 0.041 0.000 0.911 153 Q HN 0.241 nan 8.270 nan 0.000 0.438 154 S N 2.177 117.871 115.700 -0.009 0.000 2.399 154 S HA 0.171 4.641 4.470 0.000 0.000 0.301 154 S C -2.045 172.489 174.600 -0.110 0.000 1.093 154 S CA -1.164 57.018 58.200 -0.030 0.000 1.077 154 S CB 1.265 64.459 63.200 -0.010 0.000 0.980 154 S HN 0.023 nan 8.310 nan 0.000 0.494 155 P HA -0.215 nan 4.420 nan 0.000 0.218 155 P C 1.738 178.892 177.300 -0.244 0.000 1.148 155 P CA 0.761 63.654 63.100 -0.344 0.000 0.822 155 P CB 0.104 31.401 31.700 -0.670 0.000 0.784 156 Q N -0.015 119.743 119.800 -0.070 0.000 2.197 156 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 156 Q C 1.778 177.810 176.000 0.053 0.000 0.993 156 Q CA 1.835 57.729 55.803 0.151 0.000 0.883 156 Q CB -0.684 28.117 28.738 0.106 0.000 0.916 156 Q HN 0.160 nan 8.270 nan 0.000 0.418 157 V N -0.115 119.737 119.914 -0.103 0.000 3.406 157 V HA 0.069 4.189 4.120 0.000 0.000 0.263 157 V C 1.786 177.636 176.094 -0.407 0.000 1.172 157 V CA 1.320 63.493 62.300 -0.213 0.000 1.140 157 V CB 0.113 31.793 31.823 -0.238 0.000 0.784 157 V HN 0.511 nan 8.190 nan 0.000 0.467 158 G N 0.186 108.753 108.800 -0.388 0.000 2.395 158 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 158 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 158 G C 1.614 176.408 174.900 -0.176 0.000 1.177 158 G CA 1.253 46.146 45.100 -0.345 0.000 0.794 158 G HN 0.639 nan 8.290 nan 0.000 0.532 159 V N -0.607 119.213 119.914 -0.156 0.000 2.626 159 V HA 0.044 4.164 4.120 0.000 0.000 0.252 159 V C 2.578 178.575 176.094 -0.162 0.000 1.067 159 V CA 1.087 63.288 62.300 -0.165 0.000 1.081 159 V CB -0.521 31.159 31.823 -0.238 0.000 0.686 159 V HN 0.281 nan 8.190 nan 0.000 0.468 160 L N -0.477 120.673 121.223 -0.122 0.000 2.156 160 L HA -0.021 4.319 4.340 0.000 0.000 0.208 160 L C 3.036 179.915 176.870 0.014 0.000 1.095 160 L CA 1.535 56.350 54.840 -0.042 0.000 0.770 160 L CB -0.693 41.374 42.059 0.013 0.000 0.914 160 L HN 0.369 nan 8.230 nan 0.000 0.439 161 E N 0.463 120.627 120.200 -0.061 0.000 2.031 161 E HA -0.174 4.176 4.350 0.000 0.000 0.193 161 E C 1.881 178.507 176.600 0.043 0.000 0.994 161 E CA 0.987 57.371 56.400 -0.026 0.000 0.800 161 E CB -0.256 29.461 29.700 0.028 0.000 0.752 161 E HN 0.513 nan 8.360 nan 0.000 0.447 162 N N 1.113 119.830 118.700 0.029 0.000 2.223 162 N HA -0.147 4.593 4.740 0.000 0.000 0.185 162 N C 2.044 177.564 175.510 0.017 0.000 1.016 162 N CA 0.479 53.550 53.050 0.036 0.000 0.863 162 N CB -0.314 38.175 38.487 0.004 0.000 0.983 162 N HN 0.078 nan 8.380 nan 0.000 0.429 163 L N 1.364 122.576 121.223 -0.018 0.000 1.943 163 L HA -0.179 4.161 4.340 0.000 0.000 0.215 163 L C 1.894 178.775 176.870 0.019 0.000 1.074 163 L CA 1.934 56.735 54.840 -0.065 0.000 0.759 163 L CB -1.058 40.920 42.059 -0.135 0.000 0.888 163 L HN 0.128 nan 8.230 nan 0.000 0.433 164 H N -0.545 118.511 119.070 -0.023 0.000 2.472 164 H HA -0.182 4.374 4.556 0.000 0.000 0.296 164 H C 2.035 177.386 175.328 0.038 0.000 1.120 164 H CA 1.578 57.604 56.048 -0.036 0.000 1.250 164 H CB -0.444 29.233 29.762 -0.142 0.000 1.366 164 H HN 0.570 nan 8.280 nan 0.000 0.524 165 A N 0.298 123.226 122.820 0.181 0.000 1.854 165 A HA 0.054 4.374 4.320 0.000 0.000 0.214 165 A C 2.513 180.310 177.584 0.354 0.000 1.192 165 A CA 1.284 53.462 52.037 0.235 0.000 0.611 165 A CB -0.978 18.142 19.000 0.200 0.000 0.832 165 A HN 0.445 nan 8.150 nan 0.000 0.442 166 A N -0.450 122.453 122.820 0.138 0.000 2.015 166 A HA 0.287 4.607 4.320 0.000 0.000 0.219 166 A C 2.237 179.677 177.584 -0.241 0.000 1.163 166 A CA 1.696 53.605 52.037 -0.215 0.000 0.646 166 A CB -0.641 18.148 19.000 -0.352 0.000 0.806 166 A HN 1.007 nan 8.150 nan 0.000 0.448 167 A N -2.303 120.483 122.820 -0.057 0.000 2.178 167 A HA 0.447 4.767 4.320 0.000 0.000 0.211 167 A C 0.498 177.886 177.584 -0.328 0.000 1.157 167 A CA 0.405 52.279 52.037 -0.272 0.000 0.780 167 A CB -0.107 18.780 19.000 -0.188 0.000 0.828 167 A HN 0.433 nan 8.150 nan 0.000 0.476 168 Y N -2.137 118.148 120.300 -0.025 0.000 2.698 168 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 168 Y C 0.874 176.901 175.900 0.212 0.000 1.119 168 Y CA -1.129 56.998 58.100 0.044 0.000 1.109 168 Y CB 1.336 39.785 38.460 -0.019 0.000 1.308 168 Y HN -0.109 nan 8.280 nan 0.000 0.499 169 K N -0.515 120.041 120.400 0.261 0.000 2.491 169 K HA 0.293 4.613 4.320 0.000 0.000 0.211 169 K C -0.677 175.963 176.600 0.067 0.000 1.210 169 K CA 0.471 56.806 56.287 0.079 0.000 1.003 169 K CB 1.270 33.771 32.500 0.001 0.000 1.009 169 K HN 0.838 nan 8.250 nan 0.000 0.577 170 T N -4.455 110.178 114.554 0.132 0.000 2.658 170 T HA 0.541 4.891 4.350 0.000 0.000 0.306 170 T C 0.635 175.369 174.700 0.057 0.000 1.544 170 T CA -0.397 61.747 62.100 0.073 0.000 0.991 170 T CB 1.010 69.903 68.868 0.042 0.000 1.774 170 T HN -0.056 nan 8.240 nan 0.000 0.479 171 A N 0.494 123.312 122.820 -0.002 0.000 1.620 171 A HA -0.274 4.046 4.320 0.000 0.000 0.371 171 A C 1.782 179.284 177.584 -0.136 0.000 2.153 171 A CA 2.731 54.727 52.037 -0.069 0.000 1.078 171 A CB -2.296 16.652 19.000 -0.086 0.000 1.472 171 A HN 1.124 nan 8.150 nan 0.000 0.715 172 L N -0.862 120.221 121.223 -0.233 0.000 2.418 172 L HA 0.168 4.508 4.340 0.000 0.000 0.218 172 L C 2.813 179.430 176.870 -0.422 0.000 1.125 172 L CA 0.844 55.383 54.840 -0.501 0.000 0.835 172 L CB -0.396 41.072 42.059 -0.984 0.000 0.953 172 L HN 0.698 nan 8.230 nan 0.000 0.454 173 A N -0.513 122.186 122.820 -0.202 0.000 2.168 173 A HA -0.052 4.268 4.320 0.000 0.000 0.215 173 A C 0.790 178.375 177.584 0.001 0.000 1.152 173 A CA 0.438 52.471 52.037 -0.006 0.000 0.716 173 A CB -0.506 18.592 19.000 0.163 0.000 0.794 173 A HN 0.324 nan 8.150 nan 0.000 0.465 174 N N 1.541 120.213 118.700 -0.047 0.000 2.497 174 N HA 0.224 4.964 4.740 0.000 0.000 0.268 174 N C -2.672 172.799 175.510 -0.065 0.000 1.171 174 N CA -1.490 51.544 53.050 -0.026 0.000 0.948 174 N CB 0.577 39.055 38.487 -0.014 0.000 1.069 174 N HN 0.270 nan 8.380 nan 0.000 0.460 175 P HA -0.051 nan 4.420 nan 0.000 0.269 175 P C 0.762 177.989 177.300 -0.121 0.000 1.215 175 P CA -0.358 62.712 63.100 -0.050 0.000 0.780 175 P CB 1.012 32.734 31.700 0.037 0.000 0.898 176 L N 2.475 123.550 121.223 -0.246 0.000 2.341 176 L HA 0.141 4.481 4.340 0.000 0.000 0.214 176 L C 0.455 177.037 176.870 -0.479 0.000 1.115 176 L CA 0.805 55.394 54.840 -0.418 0.000 0.820 176 L CB -0.696 40.977 42.059 -0.643 0.000 0.944 176 L HN 0.291 nan 8.230 nan 0.000 0.452 177 Y N -1.071 119.183 120.300 -0.076 0.000 2.328 177 Y HA 0.255 4.806 4.550 0.000 0.000 0.337 177 Y C 0.584 176.562 175.900 0.130 0.000 0.966 177 Y CA -1.323 56.743 58.100 -0.057 0.000 1.136 177 Y CB 1.005 39.523 38.460 0.097 0.000 1.170 177 Y HN -0.117 nan 8.280 nan 0.000 0.470 178 C N 8.117 127.721 119.300 0.505 0.000 2.211 178 C HA -0.023 4.437 4.460 0.000 0.000 0.393 178 C C -1.663 173.334 174.990 0.012 0.000 1.531 178 C CA -1.333 57.771 59.018 0.144 0.000 1.465 178 C CB -0.611 27.125 27.740 -0.008 0.000 2.534 178 C HN 0.536 nan 8.230 nan 0.000 0.592 179 P HA 0.118 nan 4.420 nan 0.000 0.269 179 P C 0.434 177.613 177.300 -0.202 0.000 1.215 179 P CA 0.302 63.327 63.100 -0.125 0.000 0.780 179 P CB 0.579 32.187 31.700 -0.152 0.000 0.898 180 D N 0.946 121.276 120.400 -0.116 0.000 2.106 180 D HA -0.220 4.420 4.640 0.000 0.000 0.191 180 D C 1.834 178.090 176.300 -0.073 0.000 0.997 180 D CA 1.854 55.797 54.000 -0.095 0.000 0.834 180 D CB -1.208 39.563 40.800 -0.048 0.000 0.956 180 D HN 0.597 nan 8.370 nan 0.000 0.448 181 Y N 0.577 120.854 120.300 -0.037 0.000 2.256 181 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 181 Y C 1.746 177.624 175.900 -0.037 0.000 1.155 181 Y CA 1.174 59.254 58.100 -0.033 0.000 1.203 181 Y CB -0.589 37.858 38.460 -0.022 0.000 0.980 181 Y HN -0.157 nan 8.280 nan 0.000 0.530 182 R N 0.822 120.919 120.500 -0.671 0.000 2.313 182 R HA 0.127 4.467 4.340 0.000 0.000 0.199 182 R C -0.113 176.042 176.300 -0.241 0.000 0.958 182 R CA -0.117 55.699 56.100 -0.473 0.000 1.047 182 R CB -0.059 29.850 30.300 -0.652 0.000 0.955 182 R HN 0.284 nan 8.270 nan 0.000 0.481 183 I N 1.137 121.594 120.570 -0.188 0.000 2.533 183 I HA -0.004 4.166 4.170 0.000 0.000 0.284 183 I C 1.435 177.486 176.117 -0.110 0.000 1.109 183 I CA 1.006 62.213 61.300 -0.155 0.000 1.412 183 I CB 0.461 38.379 38.000 -0.135 0.000 1.396 183 I HN 0.470 nan 8.210 nan 0.000 0.543 184 G N 6.093 114.823 108.800 -0.117 0.000 2.179 184 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 184 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 184 G C 0.943 175.802 174.900 -0.068 0.000 0.977 184 G CA 0.156 45.205 45.100 -0.086 0.000 0.641 184 G HN 0.626 nan 8.290 nan 0.000 0.533 185 K N -0.384 119.973 120.400 -0.072 0.000 2.358 185 K HA 0.413 4.733 4.320 0.000 0.000 0.200 185 K C 0.876 177.439 176.600 -0.061 0.000 1.030 185 K CA -0.275 55.986 56.287 -0.044 0.000 1.097 185 K CB 0.594 33.092 32.500 -0.003 0.000 0.862 185 K HN 0.467 nan 8.250 nan 0.000 0.534 186 I N 2.089 122.600 120.570 -0.100 0.000 2.575 186 I HA -0.009 4.161 4.170 0.000 0.000 0.285 186 I C 0.882 176.934 176.117 -0.108 0.000 1.085 186 I CA -0.219 61.011 61.300 -0.117 0.000 1.403 186 I CB 1.118 39.017 38.000 -0.168 0.000 1.409 186 I HN 0.064 nan 8.210 nan 0.000 0.557 187 T N 0.676 115.171 114.554 -0.099 0.000 2.944 187 T HA 0.251 4.601 4.350 0.000 0.000 0.284 187 T C 0.863 175.512 174.700 -0.085 0.000 1.010 187 T CA -0.756 61.296 62.100 -0.079 0.000 1.025 187 T CB 1.691 70.522 68.868 -0.061 0.000 1.079 187 T HN 0.496 nan 8.240 nan 0.000 0.516 188 S N 0.604 116.285 115.700 -0.032 0.000 2.423 188 S HA -0.062 4.408 4.470 0.000 0.000 0.231 188 S C 1.746 176.471 174.600 0.209 0.000 1.014 188 S CA 1.177 59.402 58.200 0.042 0.000 0.965 188 S CB -0.411 62.859 63.200 0.117 0.000 0.785 188 S HN 0.825 nan 8.310 nan 0.000 0.495 189 E N 1.574 121.837 120.200 0.104 0.000 2.028 189 E HA -0.076 4.274 4.350 0.000 0.000 0.190 189 E C 2.256 178.791 176.600 -0.107 0.000 0.984 189 E CA 0.873 57.289 56.400 0.027 0.000 0.800 189 E CB -0.279 29.303 29.700 -0.197 0.000 0.758 189 E HN 0.468 nan 8.360 nan 0.000 0.448 190 Q N 0.209 119.925 119.800 -0.140 0.000 2.173 190 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 190 Q C 2.213 178.234 176.000 0.035 0.000 0.989 190 Q CA 1.192 56.950 55.803 -0.075 0.000 0.872 190 Q CB -0.265 28.428 28.738 -0.075 0.000 0.909 190 Q HN 0.307 nan 8.270 nan 0.000 0.420 191 L N -0.745 120.453 121.223 -0.041 0.000 1.948 191 L HA -0.234 4.106 4.340 0.000 0.000 0.212 191 L C 2.235 179.231 176.870 0.210 0.000 1.074 191 L CA 1.676 56.443 54.840 -0.122 0.000 0.753 191 L CB -0.776 40.903 42.059 -0.633 0.000 0.888 191 L HN 0.296 nan 8.230 nan 0.000 0.432 192 H N -1.221 118.101 119.070 0.419 0.000 2.267 192 H HA -0.256 4.301 4.556 0.000 0.000 0.291 192 H C 2.366 177.870 175.328 0.293 0.000 1.094 192 H CA 2.286 58.548 56.048 0.357 0.000 1.227 192 H CB -0.306 29.640 29.762 0.306 0.000 1.351 192 H HN 0.361 nan 8.280 nan 0.000 0.483 193 H N -1.064 118.147 119.070 0.234 0.000 2.319 193 H HA -0.156 4.400 4.556 0.000 0.000 0.297 193 H C 2.096 177.483 175.328 0.098 0.000 1.097 193 H CA 1.515 57.642 56.048 0.131 0.000 1.285 193 H CB -0.856 28.973 29.762 0.111 0.000 1.368 193 H HN 0.347 nan 8.280 nan 0.000 0.495 194 F N 0.428 120.458 119.950 0.134 0.000 2.161 194 F HA -0.205 4.322 4.527 0.000 0.000 0.300 194 F C 2.219 177.972 175.800 -0.079 0.000 1.089 194 F CA 0.919 58.932 58.000 0.021 0.000 1.282 194 F CB -0.196 38.782 39.000 -0.037 0.000 1.010 194 F HN -0.055 nan 8.300 nan 0.000 0.485 195 V N 0.166 120.140 119.914 0.101 0.000 2.453 195 V HA -0.262 3.858 4.120 0.000 0.000 0.247 195 V C 2.133 178.184 176.094 -0.071 0.000 1.048 195 V CA 2.014 64.200 62.300 -0.191 0.000 1.049 195 V CB -0.581 31.143 31.823 -0.165 0.000 0.672 195 V HN 0.380 nan 8.190 nan 0.000 0.457 196 Q N 0.082 119.885 119.800 0.006 0.000 2.079 196 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 196 Q C 2.039 178.028 176.000 -0.018 0.000 0.974 196 Q CA 1.564 57.365 55.803 -0.003 0.000 0.840 196 Q CB -0.281 28.440 28.738 -0.028 0.000 0.898 196 Q HN 0.624 nan 8.270 nan 0.000 0.430 197 N N 0.287 118.956 118.700 -0.051 0.000 2.331 197 N HA -0.048 4.692 4.740 0.000 0.000 0.180 197 N C 1.057 176.509 175.510 -0.098 0.000 1.019 197 N CA 0.863 53.868 53.050 -0.075 0.000 0.881 197 N CB 0.008 38.438 38.487 -0.094 0.000 0.972 197 N HN 0.330 nan 8.380 nan 0.000 0.435 198 N N -0.268 118.352 118.700 -0.134 0.000 2.460 198 N HA 0.054 4.794 4.740 0.000 0.000 0.193 198 N C -0.328 175.299 175.510 0.195 0.000 1.080 198 N CA 0.025 53.025 53.050 -0.083 0.000 0.869 198 N CB 0.155 38.412 38.487 -0.384 0.000 1.201 198 N HN 0.008 nan 8.380 nan 0.000 0.457 199 F N 3.043 122.945 119.950 -0.080 0.000 2.659 199 F HA 0.181 4.708 4.527 0.000 0.000 0.360 199 F C 0.743 176.524 175.800 -0.031 0.000 1.218 199 F CA -0.662 57.316 58.000 -0.036 0.000 1.317 199 F CB -0.918 38.072 39.000 -0.017 0.000 1.697 199 F HN -0.201 nan 8.300 nan 0.000 0.637 200 T N -3.281 111.337 114.554 0.107 0.000 2.807 200 T HA 0.306 4.656 4.350 0.000 0.000 0.279 200 T C 1.260 175.981 174.700 0.034 0.000 0.993 200 T CA -0.151 61.985 62.100 0.060 0.000 0.970 200 T CB 1.745 70.639 68.868 0.043 0.000 0.950 200 T HN 0.325 nan 8.240 nan 0.000 0.441 201 S N 3.159 118.877 115.700 0.031 0.000 2.509 201 S HA -0.363 4.107 4.470 0.000 0.000 0.285 201 S C 2.174 176.787 174.600 0.022 0.000 1.185 201 S CA 1.700 59.914 58.200 0.024 0.000 1.152 201 S CB -1.393 61.821 63.200 0.024 0.000 1.088 201 S HN 1.396 nan 8.310 nan 0.000 0.446 202 A N 0.900 123.735 122.820 0.025 0.000 2.235 202 A HA 0.250 4.570 4.320 0.000 0.000 0.208 202 A C 2.159 179.761 177.584 0.030 0.000 1.172 202 A CA 0.684 52.737 52.037 0.027 0.000 0.786 202 A CB -0.310 18.707 19.000 0.028 0.000 0.804 202 A HN 0.709 nan 8.150 nan 0.000 0.479 203 R N -1.637 118.877 120.500 0.024 0.000 2.437 203 R HA 0.391 4.731 4.340 0.000 0.000 0.257 203 R C -0.248 176.053 176.300 0.001 0.000 0.927 203 R CA 0.014 56.127 56.100 0.021 0.000 1.078 203 R CB 0.366 30.674 30.300 0.014 0.000 1.161 203 R HN 0.416 nan 8.270 nan 0.000 0.529 204 M N 0.281 119.880 119.600 -0.002 0.000 2.508 204 M HA 0.556 5.037 4.480 0.000 0.000 0.327 204 M C -0.947 175.372 176.300 0.031 0.000 1.160 204 M CA -0.778 54.519 55.300 -0.006 0.000 0.980 204 M CB 2.433 35.008 32.600 -0.040 0.000 1.693 204 M HN -0.052 nan 8.290 nan 0.000 0.452 205 A N 2.428 125.290 122.820 0.070 0.000 2.398 205 A HA 0.723 5.043 4.320 0.000 0.000 0.301 205 A C -1.534 176.128 177.584 0.131 0.000 1.041 205 A CA -0.608 51.473 52.037 0.073 0.000 0.711 205 A CB 1.256 20.274 19.000 0.030 0.000 1.240 205 A HN 0.770 nan 8.150 nan 0.000 0.420 206 L N 4.534 125.806 121.223 0.081 0.000 2.475 206 L HA 0.473 4.814 4.340 0.000 0.000 0.253 206 L C -0.213 176.700 176.870 0.071 0.000 1.137 206 L CA -0.036 54.859 54.840 0.092 0.000 1.058 206 L CB -0.131 41.954 42.059 0.043 0.000 1.382 206 L HN 0.474 nan 8.230 nan 0.000 0.416 207 V N 1.965 121.965 119.914 0.143 0.000 3.697 207 V HA 0.791 4.911 4.120 0.000 0.000 0.285 207 V C 0.915 177.064 176.094 0.092 0.000 1.041 207 V CA 0.048 62.391 62.300 0.072 0.000 1.045 207 V CB 0.773 32.605 31.823 0.014 0.000 1.227 207 V HN 0.863 nan 8.190 nan 0.000 0.448 208 G N 0.364 109.200 108.800 0.060 0.000 1.950 208 G HA2 0.315 4.275 3.960 0.000 0.000 0.231 208 G HA3 0.315 4.275 3.960 0.000 0.000 0.231 208 G C -1.376 173.528 174.900 0.007 0.000 1.685 208 G CA -0.821 44.305 45.100 0.042 0.000 0.922 208 G HN 0.496 nan 8.290 nan 0.000 0.717 209 I N 1.145 121.725 120.570 0.017 0.000 2.677 209 I HA 0.552 4.722 4.170 0.000 0.000 0.305 209 I C 1.502 177.602 176.117 -0.028 0.000 0.988 209 I CA 0.476 61.772 61.300 -0.007 0.000 1.260 209 I CB 1.692 39.698 38.000 0.009 0.000 1.410 209 I HN 1.391 nan 8.210 nan 0.000 0.523 210 G N 3.767 112.530 108.800 -0.061 0.000 2.198 210 G HA2 -0.152 3.808 3.960 0.000 0.000 0.260 210 G HA3 -0.152 3.808 3.960 0.000 0.000 0.260 210 G C -0.240 174.591 174.900 -0.114 0.000 1.025 210 G CA 0.352 45.395 45.100 -0.094 0.000 0.769 210 G HN 0.797 nan 8.290 nan 0.000 0.507 211 V N -4.236 115.608 119.914 -0.117 0.000 3.114 211 V HA 0.828 4.948 4.120 0.000 0.000 0.308 211 V C 0.021 176.050 176.094 -0.108 0.000 1.168 211 V CA -1.482 60.755 62.300 -0.104 0.000 1.015 211 V CB 1.957 33.742 31.823 -0.064 0.000 1.050 211 V HN 0.427 nan 8.190 nan 0.000 0.433 212 K N 0.566 120.915 120.400 -0.085 0.000 2.258 212 K HA 0.309 4.629 4.320 0.000 0.000 0.284 212 K C 0.942 177.544 176.600 0.003 0.000 1.051 212 K CA -0.180 56.081 56.287 -0.043 0.000 0.923 212 K CB 0.561 33.043 32.500 -0.030 0.000 1.046 212 K HN 0.959 nan 8.250 nan 0.000 0.474 213 H N 2.187 121.231 119.070 -0.043 0.000 2.394 213 H HA -0.213 4.343 4.556 0.000 0.000 0.297 213 H C 1.694 177.011 175.328 -0.018 0.000 1.113 213 H CA 2.703 58.735 56.048 -0.027 0.000 1.277 213 H CB 0.343 30.088 29.762 -0.027 0.000 1.370 213 H HN 0.811 nan 8.280 nan 0.000 0.506 214 S N -0.013 115.771 115.700 0.141 0.000 2.365 214 S HA -0.224 4.246 4.470 0.000 0.000 0.225 214 S C 1.751 176.367 174.600 0.026 0.000 1.039 214 S CA 1.549 59.800 58.200 0.086 0.000 1.033 214 S CB -0.223 63.007 63.200 0.050 0.000 0.887 214 S HN 0.517 nan 8.310 nan 0.000 0.447 215 D N 1.613 122.015 120.400 0.002 0.000 2.084 215 D HA -0.011 4.629 4.640 0.000 0.000 0.196 215 D C 2.004 178.291 176.300 -0.021 0.000 0.985 215 D CA 0.929 54.925 54.000 -0.007 0.000 0.826 215 D CB -0.565 40.233 40.800 -0.003 0.000 0.978 215 D HN 0.306 nan 8.370 nan 0.000 0.456 216 L N 1.497 122.683 121.223 -0.062 0.000 2.129 216 L HA -0.188 4.152 4.340 0.000 0.000 0.212 216 L C 2.108 178.928 176.870 -0.084 0.000 1.087 216 L CA 1.685 56.475 54.840 -0.083 0.000 0.757 216 L CB -0.405 41.553 42.059 -0.168 0.000 0.896 216 L HN -0.092 nan 8.230 nan 0.000 0.434 217 K N -1.015 119.327 120.400 -0.097 0.000 1.991 217 K HA -0.232 4.088 4.320 0.000 0.000 0.207 217 K C 2.169 178.755 176.600 -0.023 0.000 1.045 217 K CA 1.480 57.742 56.287 -0.040 0.000 0.937 217 K CB -0.340 32.186 32.500 0.043 0.000 0.720 217 K HN 0.490 nan 8.250 nan 0.000 0.438 218 Q N 0.652 120.434 119.800 -0.030 0.000 2.156 218 Q HA -0.212 4.128 4.340 0.000 0.000 0.211 218 Q C 1.821 177.749 176.000 -0.120 0.000 0.995 218 Q CA 2.355 58.114 55.803 -0.074 0.000 0.877 218 Q CB -0.150 28.546 28.738 -0.070 0.000 0.920 218 Q HN 0.248 nan 8.270 nan 0.000 0.416 219 V N 1.210 121.111 119.914 -0.022 0.000 2.216 219 V HA -0.303 3.817 4.120 0.000 0.000 0.243 219 V C 2.520 178.703 176.094 0.148 0.000 1.044 219 V CA 1.977 64.364 62.300 0.144 0.000 0.995 219 V CB -1.552 30.416 31.823 0.241 0.000 0.633 219 V HN 0.607 nan 8.190 nan 0.000 0.446 220 A N 0.802 123.680 122.820 0.096 0.000 1.909 220 A HA -0.382 3.938 4.320 0.000 0.000 0.221 220 A C 2.149 179.768 177.584 0.057 0.000 1.223 220 A CA 2.976 55.059 52.037 0.076 0.000 0.658 220 A CB -0.796 18.222 19.000 0.031 0.000 0.831 220 A HN 0.857 nan 8.150 nan 0.000 0.462 221 E N -0.952 119.251 120.200 0.005 0.000 1.999 221 E HA -0.237 4.113 4.350 0.000 0.000 0.194 221 E C 1.960 178.535 176.600 -0.041 0.000 0.995 221 E CA 0.932 57.323 56.400 -0.015 0.000 0.825 221 E CB -0.662 29.018 29.700 -0.032 0.000 0.777 221 E HN 0.653 nan 8.360 nan 0.000 0.459 222 Q N -0.572 119.139 119.800 -0.149 0.000 2.476 222 Q HA -0.035 4.305 4.340 0.000 0.000 0.215 222 Q C 0.188 176.034 176.000 -0.256 0.000 0.966 222 Q CA 0.486 56.142 55.803 -0.245 0.000 0.976 222 Q CB -0.100 28.401 28.738 -0.395 0.000 0.988 222 Q HN 0.477 nan 8.270 nan 0.000 0.526 223 F N -1.616 118.325 119.950 -0.015 0.000 2.675 223 F HA 0.195 4.722 4.527 0.000 0.000 0.315 223 F C 0.293 176.082 175.800 -0.018 0.000 0.888 223 F CA -0.700 57.288 58.000 -0.020 0.000 1.100 223 F CB 0.794 39.779 39.000 -0.025 0.000 0.908 223 F HN -0.077 nan 8.300 nan 0.000 0.657 224 L N 1.796 123.125 121.223 0.177 0.000 2.380 224 L HA 0.164 4.504 4.340 0.000 0.000 0.273 224 L C 0.480 177.388 176.870 0.062 0.000 1.138 224 L CA -0.002 54.892 54.840 0.091 0.000 0.832 224 L CB 0.439 42.537 42.059 0.066 0.000 1.124 224 L HN 0.220 nan 8.230 nan 0.000 0.454 225 N N 1.937 120.663 118.700 0.042 0.000 2.612 225 N HA 0.244 4.984 4.740 0.000 0.000 0.224 225 N C 0.434 175.958 175.510 0.022 0.000 1.051 225 N CA 0.051 53.119 53.050 0.029 0.000 0.889 225 N CB 0.475 38.974 38.487 0.021 0.000 1.449 225 N HN 0.399 nan 8.380 nan 0.000 0.442 226 I N 3.294 123.879 120.570 0.024 0.000 2.752 226 I HA -0.081 4.089 4.170 0.000 0.000 0.286 226 I C 0.805 176.941 176.117 0.031 0.000 1.180 226 I CA 0.569 61.886 61.300 0.027 0.000 1.404 226 I CB 0.208 38.237 38.000 0.049 0.000 1.389 226 I HN -0.046 nan 8.210 nan 0.000 0.549 227 R N 3.910 124.423 120.500 0.022 0.000 2.944 227 R HA 0.466 4.806 4.340 0.000 0.000 0.233 227 R C 0.056 176.368 176.300 0.020 0.000 1.346 227 R CA -0.678 55.435 56.100 0.021 0.000 1.082 227 R CB 1.203 31.513 30.300 0.016 0.000 1.434 227 R HN 0.790 nan 8.270 nan 0.000 0.510 228 S N -0.686 115.025 115.700 0.018 0.000 3.372 228 S HA -0.041 4.429 4.470 0.000 0.000 0.407 228 S C 0.427 175.038 174.600 0.018 0.000 1.149 228 S CA 0.368 58.578 58.200 0.017 0.000 0.889 228 S CB -0.488 62.720 63.200 0.013 0.000 0.651 228 S HN 1.139 nan 8.310 nan 0.000 0.437 229 G N 1.065 109.877 108.800 0.020 0.000 2.381 229 G HA2 0.553 4.513 3.960 0.000 0.000 0.672 229 G HA3 0.553 4.513 3.960 0.000 0.000 0.672 229 G C -0.003 174.914 174.900 0.028 0.000 1.324 229 G CA -0.006 45.106 45.100 0.021 0.000 0.975 229 G HN 1.987 nan 8.290 nan 0.000 0.593 230 A N -0.569 122.270 122.820 0.031 0.000 2.324 230 A HA 0.741 5.061 4.320 0.000 0.000 0.220 230 A C 2.272 179.883 177.584 0.046 0.000 1.209 230 A CA 1.721 53.784 52.037 0.044 0.000 0.918 230 A CB -0.465 18.564 19.000 0.047 0.000 0.959 230 A HN 2.940 nan 8.150 nan 0.000 0.507 231 G N 0.069 108.886 108.800 0.029 0.000 2.602 231 G HA2 -0.309 3.651 3.960 0.000 0.000 0.317 231 G HA3 -0.309 3.651 3.960 0.000 0.000 0.317 231 G C 0.423 175.344 174.900 0.036 0.000 1.327 231 G CA 0.412 45.524 45.100 0.020 0.000 0.971 231 G HN 0.826 nan 8.290 nan 0.000 0.540 232 T N 0.902 115.476 114.554 0.033 0.000 2.946 232 T HA 0.405 4.756 4.350 0.000 0.000 0.312 232 T C 0.536 175.312 174.700 0.126 0.000 1.066 232 T CA 0.970 63.112 62.100 0.069 0.000 1.138 232 T CB 0.531 69.441 68.868 0.070 0.000 1.014 232 T HN 0.752 nan 8.240 nan 0.000 0.544 233 S N 2.388 118.135 115.700 0.078 0.000 2.433 233 S HA 0.366 4.836 4.470 0.000 0.000 0.310 233 S C 0.309 174.882 174.600 -0.046 0.000 1.097 233 S CA -0.681 57.546 58.200 0.046 0.000 1.103 233 S CB 1.359 64.573 63.200 0.023 0.000 0.992 233 S HN 0.778 nan 8.310 nan 0.000 0.469 234 S N 3.173 118.750 115.700 -0.206 0.000 2.552 234 S HA 0.323 4.793 4.470 0.000 0.000 0.289 234 S C 0.513 174.995 174.600 -0.197 0.000 1.304 234 S CA -0.653 57.281 58.200 -0.445 0.000 1.063 234 S CB 0.099 62.850 63.200 -0.748 0.000 0.848 234 S HN 0.847 nan 8.310 nan 0.000 0.499 235 A N 6.178 128.909 122.820 -0.148 0.000 2.477 235 A HA 0.297 4.617 4.320 0.000 0.000 0.246 235 A C 0.488 178.039 177.584 -0.054 0.000 1.078 235 A CA -0.405 51.591 52.037 -0.068 0.000 0.770 235 A CB 0.145 19.122 19.000 -0.038 0.000 1.011 235 A HN 0.835 nan 8.150 nan 0.000 0.494 236 K N 1.239 121.626 120.400 -0.021 0.000 2.530 236 K HA 0.060 4.380 4.320 0.000 0.000 0.280 236 K C 0.484 177.101 176.600 0.029 0.000 1.004 236 K CA 0.661 56.950 56.287 0.004 0.000 1.071 236 K CB 0.248 32.757 32.500 0.015 0.000 0.876 236 K HN 0.751 nan 8.250 nan 0.000 0.487 237 A N 4.385 127.241 122.820 0.060 0.000 2.410 237 A HA 0.184 4.504 4.320 0.000 0.000 0.292 237 A C 0.417 178.065 177.584 0.106 0.000 1.232 237 A CA -0.195 51.921 52.037 0.132 0.000 0.893 237 A CB -0.088 19.052 19.000 0.233 0.000 1.131 237 A HN 0.640 nan 8.150 nan 0.000 0.530 238 T N 1.311 115.918 114.554 0.089 0.000 2.732 238 T HA 0.338 4.688 4.350 0.000 0.000 0.287 238 T C -0.476 174.227 174.700 0.004 0.000 0.993 238 T CA 0.406 62.542 62.100 0.061 0.000 0.966 238 T CB 0.347 69.253 68.868 0.064 0.000 1.047 238 T HN 0.529 nan 8.240 nan 0.000 0.527 239 Y N -0.001 120.235 120.300 -0.106 0.000 2.338 239 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 239 Y C -0.284 175.625 175.900 0.015 0.000 0.968 239 Y CA -1.175 56.808 58.100 -0.194 0.000 1.123 239 Y CB 0.968 39.297 38.460 -0.220 0.000 1.165 239 Y HN 0.797 nan 8.280 nan 0.000 0.452 240 W N 5.181 126.542 121.300 0.100 0.000 2.619 240 W HA 0.287 4.948 4.660 0.000 0.000 0.309 240 W C 0.961 177.649 176.519 0.282 0.000 1.126 240 W CA 1.774 59.204 57.345 0.142 0.000 1.472 240 W CB -0.447 29.034 29.460 0.034 0.000 1.164 240 W HN 0.834 nan 8.180 nan 0.000 0.503 241 G N 1.240 110.158 108.800 0.198 0.000 2.452 241 G HA2 0.169 4.129 3.960 0.000 0.000 0.275 241 G HA3 0.169 4.129 3.960 0.000 0.000 0.275 241 G C -0.046 174.546 174.900 -0.512 0.000 1.131 241 G CA 0.108 45.270 45.100 0.104 0.000 1.031 241 G HN 0.766 nan 8.290 nan 0.000 0.511 242 G N -0.584 107.578 108.800 -1.063 0.000 2.685 242 G HA2 0.902 4.862 3.960 0.000 0.000 0.298 242 G HA3 0.902 4.862 3.960 0.000 0.000 0.298 242 G C -0.416 174.068 174.900 -0.692 0.000 1.277 242 G CA -0.089 44.257 45.100 -1.258 0.000 0.986 242 G HN 0.995 nan 8.290 nan 0.000 0.487 243 E N -0.415 119.516 120.200 -0.448 0.000 2.218 243 E HA 0.555 4.905 4.350 0.000 0.000 0.263 243 E C -1.303 175.207 176.600 -0.150 0.000 0.879 243 E CA -0.761 55.493 56.400 -0.243 0.000 0.762 243 E CB 2.046 31.672 29.700 -0.125 0.000 1.166 243 E HN 0.321 nan 8.360 nan 0.000 0.415 244 I N 3.100 123.595 120.570 -0.125 0.000 2.377 244 I HA 0.434 4.604 4.170 0.000 0.000 0.293 244 I C -0.019 176.064 176.117 -0.057 0.000 0.987 244 I CA -0.831 60.441 61.300 -0.046 0.000 1.185 244 I CB 1.485 39.478 38.000 -0.012 0.000 1.341 244 I HN 0.432 nan 8.210 nan 0.000 0.455 245 R N 4.329 124.810 120.500 -0.032 0.000 2.599 245 R HA 0.445 4.785 4.340 0.000 0.000 0.295 245 R C -0.869 175.414 176.300 -0.029 0.000 0.963 245 R CA -0.781 55.282 56.100 -0.062 0.000 0.883 245 R CB 2.409 32.646 30.300 -0.105 0.000 1.171 245 R HN 0.543 nan 8.270 nan 0.000 0.450 246 E N 2.727 122.904 120.200 -0.038 0.000 2.331 246 E HA 0.070 4.420 4.350 0.000 0.000 0.243 246 E C -1.225 175.364 176.600 -0.017 0.000 0.925 246 E CA -0.757 55.633 56.400 -0.017 0.000 0.760 246 E CB 1.227 30.919 29.700 -0.014 0.000 1.254 246 E HN 0.285 nan 8.360 nan 0.000 0.419 247 Q N 3.390 123.188 119.800 -0.004 0.000 2.281 247 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 247 Q C -0.216 175.794 176.000 0.017 0.000 1.053 247 Q CA 0.786 56.592 55.803 0.005 0.000 0.905 247 Q CB 0.290 29.036 28.738 0.012 0.000 1.195 247 Q HN 0.761 nan 8.270 nan 0.000 0.398 248 N N 2.331 121.047 118.700 0.027 0.000 2.082 248 N HA 0.196 4.936 4.740 0.000 0.000 0.228 248 N C 0.797 176.364 175.510 0.095 0.000 1.341 248 N CA 0.064 53.143 53.050 0.047 0.000 0.873 248 N CB 0.698 39.195 38.487 0.017 0.000 1.137 248 N HN 0.675 nan 8.380 nan 0.000 0.505 249 G N 1.013 109.865 108.800 0.087 0.000 2.284 249 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 249 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 249 G C -0.104 174.865 174.900 0.115 0.000 1.012 249 G CA 0.273 45.425 45.100 0.086 0.000 0.618 249 G HN 0.566 nan 8.290 nan 0.000 0.521 250 H N 1.493 120.570 119.070 0.012 0.000 3.115 250 H HA 0.314 4.870 4.556 0.000 0.000 0.324 250 H C 2.129 177.474 175.328 0.028 0.000 1.007 250 H CA 1.150 57.210 56.048 0.020 0.000 1.385 250 H CB 1.096 30.869 29.762 0.019 0.000 1.351 250 H HN 0.384 nan 8.280 nan 0.000 0.592 251 S N 3.061 118.768 115.700 0.012 0.000 2.507 251 S HA -0.000 4.470 4.470 0.000 0.000 0.235 251 S C 0.557 175.210 174.600 0.089 0.000 0.988 251 S CA 0.361 58.577 58.200 0.027 0.000 0.944 251 S CB 0.103 63.295 63.200 -0.014 0.000 0.762 251 S HN 0.369 nan 8.310 nan 0.000 0.526 252 L N 2.162 123.491 121.223 0.177 0.000 2.325 252 L HA 0.540 4.880 4.340 0.000 0.000 0.281 252 L C -0.960 176.080 176.870 0.284 0.000 1.004 252 L CA -0.849 54.129 54.840 0.230 0.000 0.823 252 L CB 2.030 44.264 42.059 0.292 0.000 1.236 252 L HN -0.022 nan 8.230 nan 0.000 0.415 253 V N 2.933 122.978 119.914 0.217 0.000 2.407 253 V HA 0.304 4.424 4.120 0.000 0.000 0.278 253 V C -0.034 176.220 176.094 0.267 0.000 1.037 253 V CA -0.450 61.966 62.300 0.194 0.000 0.900 253 V CB 1.088 32.968 31.823 0.094 0.000 0.983 253 V HN 0.605 nan 8.190 nan 0.000 0.459 254 H N 3.008 122.122 119.070 0.074 0.000 2.457 254 H HA 0.768 5.324 4.556 0.000 0.000 0.335 254 H C -0.153 175.169 175.328 -0.010 0.000 1.115 254 H CA -0.437 55.702 56.048 0.152 0.000 1.219 254 H CB 2.183 32.065 29.762 0.199 0.000 1.471 254 H HN 0.762 nan 8.280 nan 0.000 0.491 255 A N 1.798 124.638 122.820 0.032 0.000 2.486 255 A HA 0.709 5.029 4.320 0.000 0.000 0.300 255 A C -1.334 176.024 177.584 -0.376 0.000 1.048 255 A CA -0.489 51.465 52.037 -0.140 0.000 0.696 255 A CB 1.624 20.627 19.000 0.004 0.000 1.278 255 A HN 0.726 nan 8.150 nan 0.000 0.405 256 A N 1.523 124.055 122.820 -0.480 0.000 2.499 256 A HA 0.624 4.944 4.320 0.000 0.000 0.280 256 A C -1.184 176.101 177.584 -0.497 0.000 1.135 256 A CA -0.335 51.334 52.037 -0.614 0.000 0.744 256 A CB 0.926 19.404 19.000 -0.870 0.000 1.213 256 A HN 1.286 nan 8.150 nan 0.000 0.434 257 V N 3.908 123.435 119.914 -0.644 0.000 2.357 257 V HA 0.651 4.771 4.120 0.000 0.000 0.284 257 V C 0.293 176.165 176.094 -0.370 0.000 1.018 257 V CA -0.223 61.766 62.300 -0.518 0.000 0.841 257 V CB 0.966 32.456 31.823 -0.555 0.000 0.991 257 V HN 1.178 nan 8.190 nan 0.000 0.437 258 V N 2.449 122.266 119.914 -0.161 0.000 3.105 258 V HA 0.941 5.061 4.120 0.000 0.000 0.311 258 V C -0.435 175.637 176.094 -0.037 0.000 1.287 258 V CA -0.472 61.864 62.300 0.061 0.000 1.066 258 V CB 2.488 34.382 31.823 0.118 0.000 1.105 258 V HN 0.696 nan 8.190 nan 0.000 0.462 259 T N -0.110 114.488 114.554 0.074 0.000 2.821 259 T HA 0.431 4.781 4.350 0.000 0.000 0.306 259 T C -0.913 173.907 174.700 0.201 0.000 1.313 259 T CA -0.483 61.641 62.100 0.040 0.000 1.012 259 T CB 1.767 70.494 68.868 -0.235 0.000 1.298 259 T HN 1.142 nan 8.240 nan 0.000 0.502 260 E N 0.398 120.764 120.200 0.276 0.000 2.608 260 E HA 0.315 4.665 4.350 0.000 0.000 0.259 260 E C 0.646 177.269 176.600 0.037 0.000 0.951 260 E CA 0.545 57.086 56.400 0.235 0.000 0.945 260 E CB 0.093 29.871 29.700 0.131 0.000 0.916 260 E HN 0.727 nan 8.360 nan 0.000 0.477 261 G N 2.541 111.308 108.800 -0.055 0.000 2.890 261 G HA2 0.667 4.627 3.960 0.000 0.000 0.189 261 G HA3 0.667 4.627 3.960 0.000 0.000 0.189 261 G C -0.893 173.780 174.900 -0.378 0.000 1.342 261 G CA -0.182 44.663 45.100 -0.425 0.000 1.026 261 G HN 0.732 nan 8.290 nan 0.000 0.579 262 A N -1.244 121.292 122.820 -0.473 0.000 2.306 262 A HA 0.812 5.133 4.320 0.000 0.000 0.330 262 A C 0.463 178.018 177.584 -0.048 0.000 1.146 262 A CA 0.227 52.181 52.037 -0.137 0.000 0.827 262 A CB 0.929 19.938 19.000 0.015 0.000 1.178 262 A HN 1.596 nan 8.150 nan 0.000 0.490 263 A N 0.558 123.391 122.820 0.021 0.000 2.296 263 A HA 0.554 4.874 4.320 0.000 0.000 0.264 263 A C 0.316 177.924 177.584 0.039 0.000 1.097 263 A CA -0.334 51.734 52.037 0.051 0.000 0.811 263 A CB -0.055 18.987 19.000 0.070 0.000 1.072 263 A HN 1.112 nan 8.150 nan 0.000 0.495 264 V N 0.857 120.802 119.914 0.052 0.000 2.763 264 V HA 0.398 4.518 4.120 0.000 0.000 0.306 264 V C 1.751 177.869 176.094 0.040 0.000 1.059 264 V CA 1.779 64.103 62.300 0.040 0.000 1.138 264 V CB 0.180 32.039 31.823 0.060 0.000 0.940 264 V HN 1.922 nan 8.190 nan 0.000 0.489 265 G N 3.867 112.685 108.800 0.029 0.000 2.708 265 G HA2 -0.327 3.633 3.960 0.000 0.000 0.229 265 G HA3 -0.327 3.633 3.960 0.000 0.000 0.229 265 G C 0.796 175.713 174.900 0.028 0.000 1.236 265 G CA 0.464 45.579 45.100 0.025 0.000 0.749 265 G HN 1.262 nan 8.290 nan 0.000 0.515 266 S N 1.774 117.496 115.700 0.038 0.000 2.784 266 S HA 0.335 4.805 4.470 0.000 0.000 0.322 266 S C 1.908 176.535 174.600 0.045 0.000 1.234 266 S CA 0.877 59.103 58.200 0.044 0.000 1.064 266 S CB 0.574 63.808 63.200 0.057 0.000 0.787 266 S HN 1.862 nan 8.310 nan 0.000 0.506 267 A N 4.372 127.211 122.820 0.032 0.000 2.032 267 A HA -0.138 4.182 4.320 0.000 0.000 0.221 267 A C 1.926 179.531 177.584 0.035 0.000 1.165 267 A CA 1.751 53.802 52.037 0.023 0.000 0.645 267 A CB -0.630 18.376 19.000 0.009 0.000 0.807 267 A HN 0.981 nan 8.150 nan 0.000 0.453 268 E N -0.340 119.897 120.200 0.061 0.000 2.515 268 E HA 0.014 4.364 4.350 0.000 0.000 0.201 268 E C 1.694 178.419 176.600 0.208 0.000 1.071 268 E CA 0.524 56.983 56.400 0.097 0.000 0.880 268 E CB -0.169 29.614 29.700 0.139 0.000 0.828 268 E HN 0.630 nan 8.360 nan 0.000 0.540 269 A N 1.007 123.925 122.820 0.162 0.000 1.911 269 A HA -0.073 4.247 4.320 0.000 0.000 0.212 269 A C 1.851 179.530 177.584 0.158 0.000 1.189 269 A CA 0.562 52.719 52.037 0.199 0.000 0.639 269 A CB -0.221 18.836 19.000 0.095 0.000 0.839 269 A HN 0.231 nan 8.150 nan 0.000 0.449 270 N N 0.940 119.685 118.700 0.074 0.000 2.334 270 N HA -0.168 4.573 4.740 0.000 0.000 0.187 270 N C 1.799 177.324 175.510 0.025 0.000 1.016 270 N CA 1.324 54.399 53.050 0.041 0.000 0.879 270 N CB -0.334 38.156 38.487 0.005 0.000 0.965 270 N HN 0.518 nan 8.380 nan 0.000 0.438 271 A N 0.851 123.660 122.820 -0.017 0.000 1.841 271 A HA -0.059 4.261 4.320 0.000 0.000 0.214 271 A C 1.982 179.446 177.584 -0.200 0.000 1.195 271 A CA 0.960 52.899 52.037 -0.163 0.000 0.611 271 A CB -0.931 17.870 19.000 -0.332 0.000 0.835 271 A HN 0.151 nan 8.150 nan 0.000 0.443 272 F N 1.091 120.963 119.950 -0.130 0.000 2.102 272 F HA -0.163 4.364 4.527 0.000 0.000 0.298 272 F C 2.846 178.694 175.800 0.079 0.000 1.105 272 F CA 1.568 59.450 58.000 -0.198 0.000 1.239 272 F CB -0.674 38.106 39.000 -0.366 0.000 0.991 272 F HN 0.125 nan 8.300 nan 0.000 0.474 273 S N 0.066 115.924 115.700 0.264 0.000 2.392 273 S HA -0.200 4.270 4.470 0.000 0.000 0.232 273 S C 2.211 176.925 174.600 0.190 0.000 1.041 273 S CA 1.531 59.846 58.200 0.192 0.000 1.026 273 S CB -0.720 62.569 63.200 0.149 0.000 0.845 273 S HN 0.176 nan 8.310 nan 0.000 0.465 274 V N 1.346 121.354 119.914 0.156 0.000 2.346 274 V HA -0.020 4.100 4.120 0.000 0.000 0.244 274 V C 2.129 178.308 176.094 0.141 0.000 1.037 274 V CA 1.221 63.612 62.300 0.152 0.000 1.029 274 V CB -0.582 31.281 31.823 0.068 0.000 0.663 274 V HN 0.397 nan 8.190 nan 0.000 0.454 275 L N 0.295 121.577 121.223 0.099 0.000 2.187 275 L HA -0.196 4.144 4.340 0.000 0.000 0.213 275 L C 2.278 179.311 176.870 0.272 0.000 1.100 275 L CA 2.003 56.921 54.840 0.130 0.000 0.765 275 L CB -0.873 41.196 42.059 0.018 0.000 0.904 275 L HN 0.427 nan 8.230 nan 0.000 0.437 276 Q N -1.266 118.720 119.800 0.310 0.000 1.965 276 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 276 Q C 2.055 178.073 176.000 0.030 0.000 0.981 276 Q CA 1.704 57.605 55.803 0.165 0.000 0.834 276 Q CB -0.261 28.499 28.738 0.037 0.000 0.900 276 Q HN 0.612 nan 8.270 nan 0.000 0.426 277 H N -0.570 118.573 119.070 0.122 0.000 2.543 277 H HA -0.056 4.500 4.556 0.000 0.000 0.286 277 H C 1.936 177.307 175.328 0.072 0.000 1.037 277 H CA 1.015 57.113 56.048 0.083 0.000 1.250 277 H CB 0.294 30.097 29.762 0.068 0.000 1.373 277 H HN 0.154 nan 8.280 nan 0.000 0.580 278 V N 0.237 120.254 119.914 0.173 0.000 2.725 278 V HA -0.106 4.015 4.120 0.000 0.000 0.247 278 V C 2.370 178.523 176.094 0.098 0.000 1.058 278 V CA 0.747 63.117 62.300 0.117 0.000 1.080 278 V CB -0.051 31.826 31.823 0.090 0.000 0.713 278 V HN 0.228 nan 8.190 nan 0.000 0.465 279 L N 0.157 121.441 121.223 0.101 0.000 2.446 279 L HA 0.441 4.782 4.340 0.000 0.000 0.219 279 L C 1.018 177.938 176.870 0.083 0.000 1.116 279 L CA 0.894 55.781 54.840 0.077 0.000 0.844 279 L CB -0.084 42.015 42.059 0.066 0.000 0.970 279 L HN 0.494 nan 8.230 nan 0.000 0.457 280 G N 0.211 109.070 108.800 0.098 0.000 3.225 280 G HA2 0.171 4.131 3.960 0.000 0.000 0.686 280 G HA3 0.171 4.131 3.960 0.000 0.000 0.686 280 G C -0.586 174.362 174.900 0.080 0.000 1.105 280 G CA -0.512 44.658 45.100 0.117 0.000 0.831 280 G HN 0.322 nan 8.290 nan 0.000 0.578 281 A N 1.581 124.456 122.820 0.091 0.000 2.984 281 A HA 0.963 5.283 4.320 0.000 0.000 0.320 281 A C 0.965 178.591 177.584 0.070 0.000 1.142 281 A CA 0.957 53.014 52.037 0.034 0.000 0.772 281 A CB 0.510 19.455 19.000 -0.092 0.000 1.195 281 A HN 2.909 nan 8.150 nan 0.000 0.459 282 G N 2.583 111.421 108.800 0.064 0.000 2.858 282 G HA2 0.024 3.984 3.960 0.000 0.000 0.266 282 G HA3 0.024 3.984 3.960 0.000 0.000 0.266 282 G C -1.861 173.080 174.900 0.069 0.000 1.023 282 G CA -0.532 44.601 45.100 0.055 0.000 1.172 282 G HN 0.713 nan 8.290 nan 0.000 0.523 283 P HA -0.033 nan 4.420 nan 0.000 0.269 283 P C 1.196 178.512 177.300 0.027 0.000 1.153 283 P CA 0.404 63.534 63.100 0.051 0.000 0.754 283 P CB 0.290 32.019 31.700 0.047 0.000 0.758 284 L N 1.460 122.689 121.223 0.010 0.000 2.858 284 L HA 0.329 4.669 4.340 0.000 0.000 0.251 284 L C 0.535 177.400 176.870 -0.009 0.000 1.149 284 L CA 0.042 54.885 54.840 0.004 0.000 0.955 284 L CB 0.049 42.111 42.059 0.006 0.000 1.289 284 L HN 0.296 nan 8.230 nan 0.000 0.542 285 I N 0.832 121.389 120.570 -0.020 0.000 2.410 285 I HA 0.201 4.371 4.170 0.000 0.000 0.286 285 I C 0.161 176.262 176.117 -0.027 0.000 1.009 285 I CA -0.573 60.710 61.300 -0.027 0.000 1.111 285 I CB 1.972 39.947 38.000 -0.041 0.000 1.262 285 I HN -0.015 nan 8.210 nan 0.000 0.443 286 K N 6.993 127.381 120.400 -0.020 0.000 2.437 286 K HA 0.048 4.368 4.320 0.000 0.000 0.277 286 K C 0.365 176.950 176.600 -0.023 0.000 1.073 286 K CA 0.493 56.770 56.287 -0.017 0.000 1.105 286 K CB 0.134 32.627 32.500 -0.013 0.000 0.881 286 K HN 0.611 nan 8.250 nan 0.000 0.475 287 R N 0.785 121.270 120.500 -0.025 0.000 3.951 287 R HA -0.162 4.178 4.340 0.000 0.000 0.352 287 R C 0.342 176.613 176.300 -0.047 0.000 1.178 287 R CA 0.702 56.785 56.100 -0.029 0.000 0.949 287 R CB -2.086 28.201 30.300 -0.021 0.000 1.452 287 R HN 0.805 nan 8.270 nan 0.000 0.540 288 G N -0.076 108.686 108.800 -0.062 0.000 2.462 288 G HA2 0.459 4.419 3.960 0.000 0.000 0.319 288 G HA3 0.459 4.419 3.960 0.000 0.000 0.319 288 G C -0.496 174.297 174.900 -0.178 0.000 1.171 288 G CA -0.088 44.955 45.100 -0.095 0.000 0.920 288 G HN 0.048 nan 8.290 nan 0.000 0.499 289 S N -0.796 114.773 115.700 -0.218 0.000 2.586 289 S HA 0.516 4.987 4.470 0.000 0.000 0.274 289 S C 0.285 174.660 174.600 -0.376 0.000 1.281 289 S CA -0.516 57.450 58.200 -0.389 0.000 1.035 289 S CB 0.743 63.788 63.200 -0.258 0.000 0.962 289 S HN 0.460 nan 8.310 nan 0.000 0.512 290 S N 3.497 118.850 115.700 -0.578 0.000 2.423 290 S HA 0.260 4.730 4.470 0.000 0.000 0.317 290 S C 1.011 175.503 174.600 -0.179 0.000 1.065 290 S CA -0.820 57.204 58.200 -0.293 0.000 1.111 290 S CB 1.276 64.359 63.200 -0.194 0.000 0.968 290 S HN 0.600 nan 8.310 nan 0.000 0.474 291 V N 3.021 122.873 119.914 -0.103 0.000 2.535 291 V HA -0.067 4.053 4.120 0.000 0.000 0.246 291 V C 2.108 178.193 176.094 -0.015 0.000 1.045 291 V CA 1.302 63.570 62.300 -0.054 0.000 1.058 291 V CB -0.767 31.029 31.823 -0.045 0.000 0.689 291 V HN 0.752 nan 8.190 nan 0.000 0.461 292 T N -0.144 114.405 114.554 -0.008 0.000 3.155 292 T HA -0.035 4.315 4.350 0.000 0.000 0.264 292 T C 0.940 175.667 174.700 0.046 0.000 1.160 292 T CA 0.876 62.987 62.100 0.018 0.000 1.075 292 T CB -0.178 68.701 68.868 0.018 0.000 0.921 292 T HN 0.333 nan 8.240 nan 0.000 0.533 293 S N 0.897 116.627 115.700 0.051 0.000 2.532 293 S HA 0.286 4.756 4.470 0.000 0.000 0.318 293 S C 1.204 175.866 174.600 0.104 0.000 1.083 293 S CA -0.899 57.362 58.200 0.101 0.000 1.131 293 S CB 0.390 63.688 63.200 0.164 0.000 0.973 293 S HN 0.215 nan 8.310 nan 0.000 0.468 294 K N 2.986 123.435 120.400 0.081 0.000 2.002 294 K HA -0.107 4.213 4.320 0.000 0.000 0.209 294 K C 1.817 178.461 176.600 0.073 0.000 1.048 294 K CA 1.073 57.397 56.287 0.062 0.000 0.930 294 K CB -0.412 32.113 32.500 0.042 0.000 0.714 294 K HN 0.542 nan 8.250 nan 0.000 0.438 295 L N 0.893 122.157 121.223 0.068 0.000 1.971 295 L HA -0.261 4.079 4.340 0.000 0.000 0.215 295 L C 2.338 179.281 176.870 0.121 0.000 1.072 295 L CA 1.814 56.676 54.840 0.037 0.000 0.758 295 L CB -0.899 41.167 42.059 0.010 0.000 0.889 295 L HN 0.146 nan 8.230 nan 0.000 0.433 296 Y N 0.194 120.531 120.300 0.063 0.000 2.053 296 Y HA -0.329 4.221 4.550 0.000 0.000 0.277 296 Y C 2.762 178.754 175.900 0.154 0.000 1.159 296 Y CA 2.206 60.391 58.100 0.142 0.000 1.125 296 Y CB -0.675 37.824 38.460 0.064 0.000 0.969 296 Y HN 0.363 nan 8.280 nan 0.000 0.492 297 Q N -0.507 119.479 119.800 0.309 0.000 2.077 297 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 297 Q C 2.552 178.621 176.000 0.116 0.000 0.989 297 Q CA 1.643 57.542 55.803 0.161 0.000 0.853 297 Q CB -1.245 27.536 28.738 0.072 0.000 0.907 297 Q HN 0.639 nan 8.270 nan 0.000 0.418 298 G N -0.034 108.813 108.800 0.078 0.000 2.402 298 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 298 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 298 G C 1.608 176.491 174.900 -0.028 0.000 1.162 298 G CA 0.952 46.059 45.100 0.012 0.000 0.777 298 G HN 0.289 nan 8.290 nan 0.000 0.539 299 V N 1.595 121.488 119.914 -0.035 0.000 2.490 299 V HA -0.109 4.011 4.120 0.000 0.000 0.250 299 V C 3.278 179.193 176.094 -0.298 0.000 1.061 299 V CA 1.794 63.969 62.300 -0.208 0.000 1.064 299 V CB -0.773 30.886 31.823 -0.272 0.000 0.670 299 V HN 0.468 nan 8.190 nan 0.000 0.461 300 A N 0.125 122.942 122.820 -0.005 0.000 1.933 300 A HA -0.223 4.097 4.320 0.000 0.000 0.218 300 A C 2.300 179.870 177.584 -0.022 0.000 1.175 300 A CA 1.845 53.933 52.037 0.085 0.000 0.628 300 A CB -0.380 18.805 19.000 0.308 0.000 0.814 300 A HN 0.567 nan 8.150 nan 0.000 0.444 301 K N -0.301 120.084 120.400 -0.025 0.000 2.148 301 K HA 0.012 4.332 4.320 0.000 0.000 0.204 301 K C 2.220 178.772 176.600 -0.080 0.000 1.050 301 K CA 1.028 57.291 56.287 -0.039 0.000 0.942 301 K CB -0.251 32.234 32.500 -0.026 0.000 0.724 301 K HN 0.437 nan 8.250 nan 0.000 0.446 302 A N 0.903 123.650 122.820 -0.122 0.000 1.898 302 A HA -0.045 4.275 4.320 0.000 0.000 0.214 302 A C 1.605 179.079 177.584 -0.182 0.000 1.183 302 A CA 1.192 53.145 52.037 -0.142 0.000 0.622 302 A CB -0.166 18.742 19.000 -0.154 0.000 0.824 302 A HN 0.264 nan 8.150 nan 0.000 0.444 303 T N -2.734 111.660 114.554 -0.266 0.000 2.923 303 T HA 0.469 4.819 4.350 0.000 0.000 0.281 303 T C 1.058 175.608 174.700 -0.249 0.000 0.995 303 T CA 0.370 62.287 62.100 -0.305 0.000 0.985 303 T CB 1.376 70.000 68.868 -0.407 0.000 1.114 303 T HN 0.242 nan 8.240 nan 0.000 0.548 304 T N 0.465 114.833 114.554 -0.310 0.000 3.098 304 T HA 0.244 4.594 4.350 0.000 0.000 0.246 304 T C 0.353 175.006 174.700 -0.077 0.000 0.983 304 T CA -0.277 61.705 62.100 -0.197 0.000 1.094 304 T CB 0.079 68.790 68.868 -0.261 0.000 1.035 304 T HN 0.394 nan 8.240 nan 0.000 0.456 305 Q N 1.623 121.376 119.800 -0.079 0.000 2.317 305 Q HA 0.416 4.756 4.340 0.000 0.000 0.229 305 Q C -2.482 173.636 176.000 0.196 0.000 0.984 305 Q CA -2.459 53.400 55.803 0.094 0.000 0.911 305 Q CB -0.445 28.415 28.738 0.203 0.000 1.217 305 Q HN 0.136 nan 8.270 nan 0.000 0.501 306 P HA -0.039 nan 4.420 nan 0.000 0.268 306 P C -0.780 176.707 177.300 0.312 0.000 1.189 306 P CA 0.643 63.867 63.100 0.207 0.000 0.771 306 P CB 0.226 31.991 31.700 0.110 0.000 0.822 307 F N -1.175 118.776 119.950 0.001 0.000 3.548 307 F HA 0.633 5.160 4.527 0.000 0.000 0.326 307 F C -2.320 173.395 175.800 -0.142 0.000 1.036 307 F CA -0.983 56.980 58.000 -0.061 0.000 0.820 307 F CB 1.049 40.010 39.000 -0.065 0.000 1.590 307 F HN 0.269 nan 8.300 nan 0.000 0.460 308 D N 0.702 120.787 120.400 -0.525 0.000 2.769 308 D HA 0.693 5.333 4.640 0.000 0.000 0.219 308 D C -1.840 174.281 176.300 -0.297 0.000 1.245 308 D CA 0.169 53.706 54.000 -0.771 0.000 0.801 308 D CB 2.297 42.798 40.800 -0.499 0.000 1.598 308 D HN 1.233 nan 8.370 nan 0.000 0.485 309 A N 1.540 124.128 122.820 -0.387 0.000 2.488 309 A HA 0.790 5.110 4.320 0.000 0.000 0.298 309 A C -1.039 176.465 177.584 -0.133 0.000 1.044 309 A CA -0.474 51.495 52.037 -0.114 0.000 0.693 309 A CB 1.778 20.787 19.000 0.014 0.000 1.272 309 A HN 0.387 nan 8.150 nan 0.000 0.402 310 S N -0.439 115.255 115.700 -0.011 0.000 2.720 310 S HA 0.828 5.298 4.470 0.000 0.000 0.287 310 S C -0.347 174.293 174.600 0.068 0.000 1.168 310 S CA -0.022 58.184 58.200 0.011 0.000 0.832 310 S CB 1.789 64.977 63.200 -0.020 0.000 1.166 310 S HN 1.839 nan 8.310 nan 0.000 0.493 311 A N 1.242 124.066 122.820 0.008 0.000 2.269 311 A HA 0.657 4.977 4.320 0.000 0.000 0.302 311 A C -0.968 176.567 177.584 -0.081 0.000 1.266 311 A CA -0.196 51.787 52.037 -0.090 0.000 0.894 311 A CB -0.476 18.451 19.000 -0.122 0.000 1.147 311 A HN 0.596 nan 8.150 nan 0.000 0.537 312 F N 3.626 123.397 119.950 -0.298 0.000 2.405 312 F HA 0.550 5.077 4.527 0.000 0.000 0.355 312 F C -0.108 175.518 175.800 -0.289 0.000 1.121 312 F CA -0.653 57.222 58.000 -0.208 0.000 1.112 312 F CB 0.922 39.855 39.000 -0.111 0.000 1.126 312 F HN 0.592 nan 8.300 nan 0.000 0.481 313 N N 4.865 123.141 118.700 -0.706 0.000 2.430 313 N HA 0.593 5.333 4.740 0.000 0.000 0.290 313 N C -2.121 173.031 175.510 -0.597 0.000 1.063 313 N CA -0.485 52.279 53.050 -0.475 0.000 0.883 313 N CB 1.877 40.327 38.487 -0.062 0.000 1.465 313 N HN 0.289 nan 8.380 nan 0.000 0.493 314 V N 2.639 122.226 119.914 -0.545 0.000 2.588 314 V HA 0.582 4.702 4.120 0.000 0.000 0.304 314 V C -0.777 175.057 176.094 -0.434 0.000 1.042 314 V CA -1.001 60.974 62.300 -0.542 0.000 0.877 314 V CB 1.791 33.269 31.823 -0.576 0.000 0.996 314 V HN 0.635 nan 8.190 nan 0.000 0.425 315 N N 3.579 122.015 118.700 -0.440 0.000 2.518 315 N HA 0.491 5.231 4.740 0.000 0.000 0.254 315 N C -1.299 174.057 175.510 -0.256 0.000 0.979 315 N CA -0.229 52.665 53.050 -0.259 0.000 0.930 315 N CB 1.590 40.005 38.487 -0.120 0.000 1.152 315 N HN 0.680 nan 8.380 nan 0.000 0.505 316 Y N 0.121 120.447 120.300 0.044 0.000 2.457 316 Y HA 0.101 4.651 4.550 0.000 0.000 0.333 316 Y C 2.074 178.011 175.900 0.062 0.000 1.119 316 Y CA -0.825 57.313 58.100 0.062 0.000 1.143 316 Y CB 1.392 39.902 38.460 0.082 0.000 1.230 316 Y HN 0.480 nan 8.280 nan 0.000 0.469 317 S N 0.418 116.277 115.700 0.264 0.000 2.412 317 S HA -0.330 4.140 4.470 0.000 0.000 0.246 317 S C 0.931 175.609 174.600 0.129 0.000 1.073 317 S CA 2.272 60.567 58.200 0.158 0.000 1.186 317 S CB -0.526 62.753 63.200 0.132 0.000 1.084 317 S HN 0.881 nan 8.310 nan 0.000 0.434 318 D N 0.214 120.695 120.400 0.134 0.000 2.501 318 D HA 0.536 5.176 4.640 0.000 0.000 0.226 318 D C 0.237 176.622 176.300 0.141 0.000 1.198 318 D CA 0.123 54.189 54.000 0.110 0.000 0.830 318 D CB 0.384 41.230 40.800 0.078 0.000 1.014 318 D HN 0.401 nan 8.370 nan 0.000 0.496 319 S N -1.965 113.853 115.700 0.197 0.000 2.671 319 S HA 0.703 5.174 4.470 0.000 0.000 0.270 319 S C -1.372 173.376 174.600 0.248 0.000 1.166 319 S CA -0.201 58.130 58.200 0.220 0.000 0.868 319 S CB 1.033 64.406 63.200 0.289 0.000 1.190 319 S HN 0.600 nan 8.310 nan 0.000 0.494 320 G N 0.119 109.055 108.800 0.226 0.000 2.523 320 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 320 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 320 G C -2.396 172.569 174.900 0.110 0.000 1.450 320 G CA -0.567 44.599 45.100 0.111 0.000 0.790 320 G HN 0.750 nan 8.290 nan 0.000 0.496 321 L N -0.310 120.928 121.223 0.025 0.000 2.371 321 L HA 0.881 5.221 4.340 0.000 0.000 0.262 321 L C -1.312 175.619 176.870 0.101 0.000 1.006 321 L CA -0.963 53.942 54.840 0.109 0.000 0.818 321 L CB 2.657 44.840 42.059 0.208 0.000 1.354 321 L HN 0.629 nan 8.230 nan 0.000 0.415 322 F N 0.578 120.568 119.950 0.066 0.000 2.654 322 F HA 0.702 5.229 4.527 0.000 0.000 0.314 322 F C -0.285 175.739 175.800 0.373 0.000 1.116 322 F CA 0.157 58.228 58.000 0.118 0.000 1.017 322 F CB 1.958 40.909 39.000 -0.082 0.000 1.285 322 F HN 0.550 nan 8.300 nan 0.000 0.448 323 G N 3.035 111.742 108.800 -0.155 0.000 2.360 323 G HA2 0.374 4.334 3.960 0.000 0.000 0.276 323 G HA3 0.374 4.334 3.960 0.000 0.000 0.276 323 G C -1.954 172.860 174.900 -0.142 0.000 1.256 323 G CA -0.185 44.934 45.100 0.032 0.000 0.890 323 G HN 1.013 nan 8.290 nan 0.000 0.486 324 F N -1.039 118.891 119.950 -0.035 0.000 2.572 324 F HA 0.912 5.439 4.527 0.000 0.000 0.342 324 F C -0.645 175.183 175.800 0.047 0.000 1.064 324 F CA -1.947 56.037 58.000 -0.027 0.000 1.008 324 F CB 1.699 40.666 39.000 -0.056 0.000 1.303 324 F HN 0.641 nan 8.300 nan 0.000 0.492 325 Y N 0.673 121.105 120.300 0.220 0.000 2.401 325 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 325 Y C -1.285 174.669 175.900 0.089 0.000 1.071 325 Y CA -0.890 57.244 58.100 0.056 0.000 1.049 325 Y CB 1.871 40.286 38.460 -0.074 0.000 1.239 325 Y HN 1.002 nan 8.280 nan 0.000 0.437 326 T N 5.062 119.979 114.554 0.605 0.000 2.841 326 T HA 0.598 4.948 4.350 0.000 0.000 0.285 326 T C -0.894 173.888 174.700 0.137 0.000 0.991 326 T CA -0.633 61.631 62.100 0.275 0.000 0.966 326 T CB 1.080 70.069 68.868 0.202 0.000 0.962 326 T HN 0.502 nan 8.240 nan 0.000 0.438 327 I N 3.963 124.490 120.570 -0.073 0.000 2.321 327 I HA 0.547 4.717 4.170 0.000 0.000 0.291 327 I C 0.384 176.502 176.117 0.001 0.000 0.998 327 I CA -0.474 60.681 61.300 -0.241 0.000 1.227 327 I CB 1.343 39.075 38.000 -0.446 0.000 1.368 327 I HN 0.964 nan 8.210 nan 0.000 0.466 328 S N 4.326 120.061 115.700 0.058 0.000 2.638 328 S HA 0.469 4.939 4.470 0.000 0.000 0.274 328 S C -0.954 173.713 174.600 0.113 0.000 1.157 328 S CA -1.139 57.135 58.200 0.123 0.000 0.826 328 S CB 1.646 64.907 63.200 0.102 0.000 1.139 328 S HN 0.552 nan 8.310 nan 0.000 0.474 329 Q N 0.221 120.095 119.800 0.123 0.000 2.373 329 Q HA 0.427 4.767 4.340 0.000 0.000 0.255 329 Q C 1.524 177.539 176.000 0.025 0.000 0.980 329 Q CA 0.079 55.928 55.803 0.078 0.000 0.882 329 Q CB 0.888 29.674 28.738 0.080 0.000 1.249 329 Q HN 0.897 nan 8.270 nan 0.000 0.438 330 A N 2.414 125.239 122.820 0.008 0.000 1.958 330 A HA -0.281 4.039 4.320 0.000 0.000 0.221 330 A C 2.004 179.548 177.584 -0.067 0.000 1.178 330 A CA 2.259 54.290 52.037 -0.010 0.000 0.642 330 A CB -0.784 18.215 19.000 -0.002 0.000 0.816 330 A HN 0.869 nan 8.150 nan 0.000 0.453 331 A N -1.330 121.388 122.820 -0.171 0.000 1.872 331 A HA -0.085 4.235 4.320 0.000 0.000 0.214 331 A C 1.552 178.981 177.584 -0.257 0.000 1.187 331 A CA 1.178 53.050 52.037 -0.274 0.000 0.614 331 A CB -0.649 18.070 19.000 -0.468 0.000 0.826 331 A HN 0.621 nan 8.150 nan 0.000 0.442 332 H N -0.217 118.853 119.070 -0.001 0.000 2.704 332 H HA 0.512 5.068 4.556 0.000 0.000 0.315 332 H C 1.441 176.751 175.328 -0.030 0.000 1.117 332 H CA 0.357 56.392 56.048 -0.023 0.000 1.129 332 H CB -0.450 29.291 29.762 -0.034 0.000 1.439 332 H HN 0.513 nan 8.280 nan 0.000 0.528 333 A N 0.269 123.114 122.820 0.041 0.000 1.943 333 A HA 0.103 4.423 4.320 0.000 0.000 0.213 333 A C 2.584 180.180 177.584 0.020 0.000 1.181 333 A CA 0.862 52.917 52.037 0.030 0.000 0.653 333 A CB -0.520 18.490 19.000 0.017 0.000 0.833 333 A HN 0.481 nan 8.150 nan 0.000 0.451 334 G N 1.103 109.916 108.800 0.020 0.000 2.552 334 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 334 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 334 G C 1.356 176.261 174.900 0.009 0.000 1.240 334 G CA 1.203 46.316 45.100 0.020 0.000 0.796 334 G HN 0.724 nan 8.290 nan 0.000 0.568 335 E N 0.145 120.350 120.200 0.008 0.000 2.171 335 E HA -0.133 4.217 4.350 0.000 0.000 0.197 335 E C 2.435 178.986 176.600 -0.082 0.000 0.997 335 E CA 1.300 57.683 56.400 -0.028 0.000 0.810 335 E CB -0.497 29.188 29.700 -0.026 0.000 0.738 335 E HN 0.303 nan 8.360 nan 0.000 0.467 336 V N 1.697 121.557 119.914 -0.089 0.000 2.270 336 V HA -0.222 3.898 4.120 0.000 0.000 0.245 336 V C 2.373 178.382 176.094 -0.141 0.000 1.043 336 V CA 1.701 63.902 62.300 -0.165 0.000 1.014 336 V CB -0.377 31.357 31.823 -0.147 0.000 0.645 336 V HN 0.291 nan 8.190 nan 0.000 0.447 337 I N -0.778 119.762 120.570 -0.049 0.000 2.315 337 I HA -0.182 3.989 4.170 0.000 0.000 0.248 337 I C 2.761 178.851 176.117 -0.046 0.000 1.117 337 I CA 1.206 62.507 61.300 0.003 0.000 1.404 337 I CB -0.554 37.525 38.000 0.132 0.000 1.071 337 I HN 0.225 nan 8.210 nan 0.000 0.419 338 R N 1.323 121.807 120.500 -0.026 0.000 2.070 338 R HA -0.132 4.208 4.340 0.000 0.000 0.232 338 R C 2.499 178.751 176.300 -0.080 0.000 1.138 338 R CA 1.709 57.799 56.100 -0.017 0.000 0.936 338 R CB -0.908 29.388 30.300 -0.007 0.000 0.839 338 R HN 0.368 nan 8.270 nan 0.000 0.429 339 A N 1.569 124.319 122.820 -0.117 0.000 1.917 339 A HA -0.175 4.145 4.320 0.000 0.000 0.219 339 A C 2.441 179.898 177.584 -0.211 0.000 1.182 339 A CA 2.085 54.037 52.037 -0.142 0.000 0.633 339 A CB -0.669 18.234 19.000 -0.163 0.000 0.819 339 A HN 0.437 nan 8.150 nan 0.000 0.448 340 A N -1.282 121.332 122.820 -0.343 0.000 1.978 340 A HA -0.118 4.202 4.320 0.000 0.000 0.220 340 A C 2.215 179.436 177.584 -0.605 0.000 1.170 340 A CA 1.893 53.557 52.037 -0.621 0.000 0.636 340 A CB -0.429 17.896 19.000 -1.125 0.000 0.810 340 A HN 0.479 nan 8.150 nan 0.000 0.448 341 M N -0.076 119.324 119.600 -0.334 0.000 2.073 341 M HA -0.094 4.386 4.480 0.000 0.000 0.259 341 M C 1.832 178.130 176.300 -0.004 0.000 1.079 341 M CA 1.281 56.564 55.300 -0.029 0.000 1.131 341 M CB -1.412 31.268 32.600 0.134 0.000 1.316 341 M HN 0.448 nan 8.290 nan 0.000 0.415 342 N N 0.486 119.177 118.700 -0.015 0.000 2.091 342 N HA -0.220 4.520 4.740 0.000 0.000 0.193 342 N C 1.573 177.074 175.510 -0.016 0.000 1.021 342 N CA 1.203 54.253 53.050 -0.001 0.000 0.862 342 N CB -0.555 37.924 38.487 -0.014 0.000 1.018 342 N HN 0.419 nan 8.380 nan 0.000 0.429 343 Q N 0.338 120.103 119.800 -0.058 0.000 2.500 343 Q HA 0.073 4.413 4.340 0.000 0.000 0.213 343 Q C 1.890 177.863 176.000 -0.046 0.000 0.974 343 Q CA 0.287 56.057 55.803 -0.056 0.000 0.918 343 Q CB 0.061 28.747 28.738 -0.086 0.000 0.980 343 Q HN 0.473 nan 8.270 nan 0.000 0.505 344 L N -0.869 120.328 121.223 -0.043 0.000 2.425 344 L HA 0.009 4.349 4.340 0.000 0.000 0.215 344 L C 1.936 178.827 176.870 0.035 0.000 1.065 344 L CA 0.349 55.168 54.840 -0.035 0.000 0.842 344 L CB 0.194 42.180 42.059 -0.122 0.000 1.033 344 L HN 0.029 nan 8.230 nan 0.000 0.474 345 K N -0.011 120.428 120.400 0.065 0.000 2.044 345 K HA -0.008 4.312 4.320 0.000 0.000 0.204 345 K C 1.994 178.625 176.600 0.051 0.000 1.049 345 K CA 1.122 57.460 56.287 0.086 0.000 0.945 345 K CB -0.125 32.429 32.500 0.091 0.000 0.724 345 K HN 0.223 nan 8.250 nan 0.000 0.440 346 A N 1.195 124.034 122.820 0.031 0.000 2.131 346 A HA -0.095 4.225 4.320 0.000 0.000 0.220 346 A C 2.093 179.688 177.584 0.018 0.000 1.158 346 A CA 1.814 53.863 52.037 0.020 0.000 0.665 346 A CB -0.418 18.588 19.000 0.009 0.000 0.795 346 A HN 0.343 nan 8.150 nan 0.000 0.460 347 A N -1.290 121.543 122.820 0.021 0.000 2.169 347 A HA 0.566 4.886 4.320 0.000 0.000 0.210 347 A C 1.997 179.594 177.584 0.021 0.000 1.168 347 A CA 0.941 52.989 52.037 0.019 0.000 0.813 347 A CB -0.304 18.709 19.000 0.021 0.000 0.861 347 A HN 0.883 nan 8.150 nan 0.000 0.481 348 A N -0.578 122.263 122.820 0.036 0.000 2.238 348 A HA 0.180 4.500 4.320 0.000 0.000 0.208 348 A C 0.833 178.434 177.584 0.028 0.000 1.177 348 A CA 0.218 52.279 52.037 0.041 0.000 0.804 348 A CB -0.157 18.893 19.000 0.083 0.000 0.823 348 A HN 0.527 nan 8.150 nan 0.000 0.482 349 Q N -0.712 119.101 119.800 0.022 0.000 2.943 349 Q HA 0.412 4.752 4.340 0.000 0.000 0.327 349 Q C 0.572 176.577 176.000 0.008 0.000 0.937 349 Q CA -0.164 55.648 55.803 0.016 0.000 0.914 349 Q CB 0.656 29.406 28.738 0.020 0.000 1.339 349 Q HN 0.553 nan 8.270 nan 0.000 0.417 350 G N 0.879 109.681 108.800 0.003 0.000 2.309 350 G HA2 -0.336 3.624 3.960 0.000 0.000 0.286 350 G HA3 -0.336 3.624 3.960 0.000 0.000 0.286 350 G C 0.631 175.532 174.900 0.002 0.000 1.002 350 G CA 0.405 45.504 45.100 -0.001 0.000 0.786 350 G HN 0.677 nan 8.290 nan 0.000 0.511 351 G N -1.027 107.776 108.800 0.005 0.000 3.332 351 G HA2 0.423 4.383 3.960 0.000 0.000 0.242 351 G HA3 0.423 4.383 3.960 0.000 0.000 0.242 351 G C 0.165 175.069 174.900 0.007 0.000 1.276 351 G CA 0.495 45.599 45.100 0.007 0.000 0.988 351 G HN 0.841 nan 8.290 nan 0.000 0.517 352 V N 1.008 120.924 119.914 0.004 0.000 2.350 352 V HA 0.277 4.397 4.120 0.000 0.000 0.285 352 V C 0.391 176.486 176.094 0.002 0.000 1.014 352 V CA -0.735 61.568 62.300 0.005 0.000 0.831 352 V CB 1.187 33.010 31.823 0.000 0.000 1.000 352 V HN 0.136 nan 8.190 nan 0.000 0.433 353 T N 3.028 117.585 114.554 0.004 0.000 2.900 353 T HA 0.041 4.391 4.350 0.000 0.000 0.307 353 T C 1.240 175.940 174.700 0.001 0.000 1.065 353 T CA 0.052 62.153 62.100 0.002 0.000 1.105 353 T CB 1.011 69.881 68.868 0.004 0.000 0.979 353 T HN 0.858 nan 8.240 nan 0.000 0.544 354 E N 1.091 121.290 120.200 -0.002 0.000 2.265 354 E HA -0.131 4.219 4.350 0.000 0.000 0.196 354 E C 1.919 178.518 176.600 -0.002 0.000 0.996 354 E CA 1.252 57.650 56.400 -0.004 0.000 0.832 354 E CB 0.040 29.737 29.700 -0.005 0.000 0.756 354 E HN 0.781 nan 8.360 nan 0.000 0.491 355 E N -0.366 119.834 120.200 0.000 0.000 2.086 355 E HA -0.127 4.223 4.350 0.000 0.000 0.190 355 E C 1.055 177.658 176.600 0.005 0.000 0.975 355 E CA 0.919 57.319 56.400 0.001 0.000 0.813 355 E CB 0.048 29.749 29.700 0.001 0.000 0.768 355 E HN 0.202 nan 8.360 nan 0.000 0.457 356 D N 0.587 120.993 120.400 0.009 0.000 2.133 356 D HA -0.169 4.471 4.640 0.000 0.000 0.195 356 D C 2.007 178.320 176.300 0.021 0.000 0.997 356 D CA 1.039 55.050 54.000 0.018 0.000 0.840 356 D CB -0.260 40.552 40.800 0.021 0.000 0.947 356 D HN 0.129 nan 8.370 nan 0.000 0.452 357 V N 0.766 120.688 119.914 0.013 0.000 2.626 357 V HA -0.177 3.943 4.120 0.000 0.000 0.252 357 V C 2.394 178.493 176.094 0.007 0.000 1.067 357 V CA 1.671 63.978 62.300 0.011 0.000 1.081 357 V CB -0.586 31.236 31.823 -0.000 0.000 0.686 357 V HN 0.232 nan 8.190 nan 0.000 0.468 358 T N -0.457 114.099 114.554 0.003 0.000 2.770 358 T HA -0.115 4.235 4.350 0.000 0.000 0.263 358 T C 1.955 176.653 174.700 -0.004 0.000 1.039 358 T CA 1.155 63.254 62.100 -0.002 0.000 1.142 358 T CB -0.101 68.765 68.868 -0.003 0.000 0.868 358 T HN 0.461 nan 8.240 nan 0.000 0.435 359 K N 1.251 121.652 120.400 0.001 0.000 2.057 359 K HA 0.072 4.393 4.320 0.000 0.000 0.206 359 K C 2.679 179.273 176.600 -0.010 0.000 1.050 359 K CA 1.141 57.426 56.287 -0.003 0.000 0.935 359 K CB -0.275 32.228 32.500 0.004 0.000 0.715 359 K HN 0.246 nan 8.250 nan 0.000 0.439 360 A N 2.158 124.986 122.820 0.013 0.000 1.877 360 A HA -0.203 4.117 4.320 0.000 0.000 0.216 360 A C 1.924 179.495 177.584 -0.022 0.000 1.186 360 A CA 1.578 53.632 52.037 0.029 0.000 0.620 360 A CB -0.392 18.670 19.000 0.104 0.000 0.822 360 A HN 0.197 nan 8.150 nan 0.000 0.443 361 K N -0.205 120.193 120.400 -0.004 0.000 2.173 361 K HA -0.187 4.133 4.320 0.000 0.000 0.207 361 K C 1.584 178.160 176.600 -0.040 0.000 1.046 361 K CA 1.569 57.848 56.287 -0.014 0.000 0.929 361 K CB -0.212 32.282 32.500 -0.010 0.000 0.720 361 K HN 0.540 nan 8.250 nan 0.000 0.453 362 N N 0.720 119.391 118.700 -0.049 0.000 2.182 362 N HA -0.099 4.641 4.740 0.000 0.000 0.186 362 N C 1.723 177.178 175.510 -0.093 0.000 1.036 362 N CA 0.917 53.936 53.050 -0.050 0.000 0.850 362 N CB -0.334 38.131 38.487 -0.035 0.000 1.010 362 N HN 0.256 nan 8.380 nan 0.000 0.432 363 Q N 0.508 120.220 119.800 -0.146 0.000 2.217 363 Q HA -0.162 4.178 4.340 0.000 0.000 0.209 363 Q C 1.892 177.659 176.000 -0.388 0.000 0.988 363 Q CA 1.097 56.752 55.803 -0.247 0.000 0.878 363 Q CB -0.197 28.363 28.738 -0.297 0.000 0.909 363 Q HN 0.192 nan 8.270 nan 0.000 0.424 364 L N 1.015 121.993 121.223 -0.409 0.000 2.044 364 L HA -0.108 4.232 4.340 0.000 0.000 0.205 364 L C 1.895 178.757 176.870 -0.014 0.000 1.075 364 L CA 1.771 56.470 54.840 -0.234 0.000 0.747 364 L CB -0.242 41.804 42.059 -0.022 0.000 0.903 364 L HN -0.025 nan 8.230 nan 0.000 0.435 365 K N -0.521 119.870 120.400 -0.015 0.000 2.057 365 K HA -0.127 4.193 4.320 0.000 0.000 0.207 365 K C 2.032 178.699 176.600 0.111 0.000 1.049 365 K CA 1.305 57.624 56.287 0.053 0.000 0.931 365 K CB -0.375 32.134 32.500 0.015 0.000 0.714 365 K HN 0.452 nan 8.250 nan 0.000 0.440 366 A N 1.153 123.991 122.820 0.031 0.000 1.828 366 A HA -0.192 4.128 4.320 0.000 0.000 0.215 366 A C 2.328 179.933 177.584 0.035 0.000 1.203 366 A CA 2.231 54.282 52.037 0.023 0.000 0.614 366 A CB -1.316 17.673 19.000 -0.017 0.000 0.844 366 A HN 0.240 nan 8.150 nan 0.000 0.445 367 T N -1.302 113.261 114.554 0.016 0.000 2.620 367 T HA -0.291 4.059 4.350 0.000 0.000 0.267 367 T C 1.720 176.459 174.700 0.066 0.000 1.044 367 T CA 2.303 64.428 62.100 0.042 0.000 1.161 367 T CB -0.619 68.293 68.868 0.073 0.000 0.862 367 T HN 0.568 nan 8.240 nan 0.000 0.438 368 Y N 1.727 122.034 120.300 0.011 0.000 2.040 368 Y HA -0.228 4.322 4.550 0.000 0.000 0.275 368 Y C 2.091 177.998 175.900 0.012 0.000 1.171 368 Y CA 1.534 59.644 58.100 0.017 0.000 1.123 368 Y CB -0.730 37.738 38.460 0.013 0.000 0.963 368 Y HN 0.199 nan 8.280 nan 0.000 0.493 369 L N -0.341 120.811 121.223 -0.118 0.000 2.042 369 L HA -0.292 4.048 4.340 0.000 0.000 0.210 369 L C 2.576 179.345 176.870 -0.168 0.000 1.076 369 L CA 1.949 56.679 54.840 -0.184 0.000 0.749 369 L CB -0.571 41.504 42.059 0.027 0.000 0.893 369 L HN 0.373 nan 8.230 nan 0.000 0.432 370 M N -1.195 118.348 119.600 -0.095 0.000 2.319 370 M HA -0.113 4.367 4.480 0.000 0.000 0.265 370 M C 2.287 178.534 176.300 -0.089 0.000 1.068 370 M CA 1.066 56.325 55.300 -0.068 0.000 1.118 370 M CB -0.307 32.274 32.600 -0.032 0.000 1.395 370 M HN 0.110 nan 8.290 nan 0.000 0.435 371 S N 0.281 115.906 115.700 -0.126 0.000 2.469 371 S HA -0.050 4.420 4.470 0.000 0.000 0.238 371 S C 1.500 176.019 174.600 -0.136 0.000 0.998 371 S CA 0.873 59.002 58.200 -0.118 0.000 0.957 371 S CB -0.207 62.915 63.200 -0.129 0.000 0.764 371 S HN 0.323 nan 8.310 nan 0.000 0.514 372 V N 1.141 120.946 119.914 -0.182 0.000 3.271 372 V HA 0.197 4.317 4.120 0.000 0.000 0.327 372 V C 1.353 177.398 176.094 -0.082 0.000 1.389 372 V CA 0.005 62.219 62.300 -0.144 0.000 1.156 372 V CB -0.442 31.255 31.823 -0.209 0.000 1.103 372 V HN 0.388 nan 8.190 nan 0.000 0.453 373 E N 0.311 120.472 120.200 -0.065 0.000 2.170 373 E HA -0.006 4.344 4.350 0.000 0.000 0.191 373 E C 0.603 177.188 176.600 -0.025 0.000 0.981 373 E CA 0.539 56.918 56.400 -0.037 0.000 0.830 373 E CB 0.066 29.748 29.700 -0.030 0.000 0.775 373 E HN 0.469 nan 8.360 nan 0.000 0.470 374 T N 1.377 115.912 114.554 -0.031 0.000 2.834 374 T HA 0.167 4.517 4.350 0.000 0.000 0.298 374 T C 1.097 175.786 174.700 -0.018 0.000 0.966 374 T CA 0.115 62.202 62.100 -0.022 0.000 1.141 374 T CB 1.421 70.272 68.868 -0.029 0.000 0.905 374 T HN 0.139 nan 8.240 nan 0.000 0.535 375 A N 3.090 125.906 122.820 -0.006 0.000 1.986 375 A HA -0.177 4.143 4.320 0.000 0.000 0.220 375 A C 2.273 179.859 177.584 0.002 0.000 1.171 375 A CA 1.521 53.560 52.037 0.004 0.000 0.640 375 A CB -0.506 18.502 19.000 0.013 0.000 0.811 375 A HN 0.856 nan 8.150 nan 0.000 0.451 376 Q N -0.386 119.405 119.800 -0.016 0.000 2.049 376 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 376 Q C 2.117 178.092 176.000 -0.043 0.000 0.971 376 Q CA 1.762 57.537 55.803 -0.046 0.000 0.833 376 Q CB -0.597 28.086 28.738 -0.091 0.000 0.896 376 Q HN 0.514 nan 8.270 nan 0.000 0.434 377 G N 1.839 110.614 108.800 -0.043 0.000 2.421 377 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 377 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 377 G C 1.448 176.332 174.900 -0.026 0.000 1.171 377 G CA 0.957 46.031 45.100 -0.043 0.000 0.775 377 G HN 0.383 nan 8.290 nan 0.000 0.543 378 L N 0.342 121.553 121.223 -0.021 0.000 1.970 378 L HA 0.003 4.343 4.340 0.000 0.000 0.212 378 L C 2.582 179.467 176.870 0.025 0.000 1.071 378 L CA 1.966 56.802 54.840 -0.006 0.000 0.751 378 L CB -0.806 41.250 42.059 -0.004 0.000 0.889 378 L HN 0.192 nan 8.230 nan 0.000 0.432 379 L N 0.124 121.376 121.223 0.048 0.000 2.129 379 L HA -0.259 4.081 4.340 0.000 0.000 0.212 379 L C 2.177 179.151 176.870 0.174 0.000 1.087 379 L CA 2.229 57.134 54.840 0.108 0.000 0.757 379 L CB -0.994 41.155 42.059 0.150 0.000 0.896 379 L HN 0.596 nan 8.230 nan 0.000 0.434 380 N N -1.116 117.674 118.700 0.150 0.000 2.270 380 N HA -0.196 4.544 4.740 0.000 0.000 0.181 380 N C 1.801 177.350 175.510 0.066 0.000 1.016 380 N CA 1.005 54.175 53.050 0.200 0.000 0.870 380 N CB -0.005 38.545 38.487 0.106 0.000 0.979 380 N HN 0.403 nan 8.380 nan 0.000 0.431 381 E N 0.754 120.973 120.200 0.031 0.000 2.016 381 E HA -0.007 4.343 4.350 0.000 0.000 0.190 381 E C 1.855 178.456 176.600 0.001 0.000 0.985 381 E CA 1.208 57.625 56.400 0.029 0.000 0.802 381 E CB -0.461 29.267 29.700 0.046 0.000 0.762 381 E HN 0.416 nan 8.360 nan 0.000 0.448 382 I N 0.364 120.944 120.570 0.016 0.000 2.236 382 I HA -0.294 3.876 4.170 0.000 0.000 0.249 382 I C 2.228 178.241 176.117 -0.174 0.000 1.102 382 I CA 1.383 62.687 61.300 0.007 0.000 1.365 382 I CB -0.717 37.277 38.000 -0.010 0.000 1.051 382 I HN 0.245 nan 8.210 nan 0.000 0.420 383 G N 0.068 108.616 108.800 -0.420 0.000 2.556 383 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 383 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 383 G C 1.631 176.167 174.900 -0.607 0.000 1.258 383 G CA 0.853 45.332 45.100 -1.035 0.000 0.811 383 G HN 0.353 nan 8.290 nan 0.000 0.557 384 S N 0.813 116.299 115.700 -0.356 0.000 2.414 384 S HA -0.250 4.220 4.470 0.000 0.000 0.241 384 S C 2.120 176.675 174.600 -0.074 0.000 1.079 384 S CA 1.976 60.119 58.200 -0.096 0.000 1.087 384 S CB -0.356 62.848 63.200 0.006 0.000 0.927 384 S HN 0.624 nan 8.310 nan 0.000 0.456 385 E N 1.070 121.221 120.200 -0.081 0.000 2.008 385 E HA -0.016 4.334 4.350 0.000 0.000 0.191 385 E C 2.427 179.000 176.600 -0.044 0.000 0.986 385 E CA 0.920 57.295 56.400 -0.042 0.000 0.807 385 E CB -0.343 29.342 29.700 -0.026 0.000 0.766 385 E HN 0.520 nan 8.360 nan 0.000 0.450 386 A N 0.796 123.574 122.820 -0.070 0.000 2.245 386 A HA -0.162 4.158 4.320 0.000 0.000 0.217 386 A C 1.956 179.509 177.584 -0.051 0.000 1.171 386 A CA 1.029 53.033 52.037 -0.055 0.000 0.688 386 A CB -0.313 18.639 19.000 -0.079 0.000 0.781 386 A HN 0.178 nan 8.150 nan 0.000 0.479 387 L N -1.919 119.268 121.223 -0.060 0.000 2.379 387 L HA 0.344 4.684 4.340 0.000 0.000 0.190 387 L C 1.579 178.460 176.870 0.019 0.000 1.111 387 L CA 0.790 55.623 54.840 -0.011 0.000 0.820 387 L CB -0.042 42.022 42.059 0.009 0.000 1.046 387 L HN 0.252 nan 8.230 nan 0.000 0.485 388 L N -0.809 120.428 121.223 0.023 0.000 2.718 388 L HA 0.090 4.430 4.340 0.000 0.000 0.242 388 L C 1.024 177.910 176.870 0.027 0.000 1.203 388 L CA 0.560 55.424 54.840 0.039 0.000 1.011 388 L CB -0.162 41.928 42.059 0.052 0.000 1.250 388 L HN 0.424 nan 8.230 nan 0.000 0.437 389 S N -1.558 114.152 115.700 0.017 0.000 5.776 389 S HA 0.278 4.748 4.470 0.000 0.000 0.126 389 S C 0.825 175.434 174.600 0.014 0.000 1.108 389 S CA 0.598 58.807 58.200 0.014 0.000 1.418 389 S CB 0.354 63.557 63.200 0.005 0.000 2.040 389 S HN 0.280 nan 8.310 nan 0.000 0.591 390 G N 1.161 109.967 108.800 0.011 0.000 2.151 390 G HA2 0.014 3.974 3.960 0.000 0.000 0.140 390 G HA3 0.014 3.974 3.960 0.000 0.000 0.140 390 G C 0.057 174.970 174.900 0.023 0.000 1.020 390 G CA 0.642 45.751 45.100 0.015 0.000 0.688 390 G HN 1.547 nan 8.290 nan 0.000 0.500 391 T N -2.593 111.976 114.554 0.025 0.000 2.883 391 T HA 0.633 4.983 4.350 0.000 0.000 0.301 391 T C -1.105 173.634 174.700 0.065 0.000 1.158 391 T CA -0.572 61.553 62.100 0.043 0.000 1.007 391 T CB 2.422 71.305 68.868 0.025 0.000 1.186 391 T HN 0.581 nan 8.240 nan 0.000 0.499 392 H N 1.625 120.693 119.070 -0.004 0.000 2.623 392 H HA 0.338 4.894 4.556 0.000 0.000 0.299 392 H C -0.678 174.655 175.328 0.007 0.000 1.052 392 H CA -0.328 55.721 56.048 0.001 0.000 1.231 392 H CB 0.566 30.330 29.762 0.004 0.000 1.389 392 H HN 0.751 nan 8.280 nan 0.000 0.469 393 T N 4.933 119.277 114.554 -0.351 0.000 2.754 393 T HA 0.220 4.570 4.350 0.000 0.000 0.282 393 T C 0.816 175.302 174.700 -0.357 0.000 0.923 393 T CA -0.064 61.883 62.100 -0.255 0.000 1.164 393 T CB -0.198 68.560 68.868 -0.184 0.000 0.873 393 T HN 0.696 nan 8.240 nan 0.000 0.537 394 A N 7.005 129.757 122.820 -0.114 0.000 2.615 394 A HA 0.125 4.446 4.320 0.000 0.000 0.230 394 A C -0.119 177.455 177.584 -0.017 0.000 1.062 394 A CA -0.861 51.191 52.037 0.027 0.000 0.758 394 A CB -0.013 19.028 19.000 0.069 0.000 0.995 394 A HN 0.564 nan 8.150 nan 0.000 0.511 395 P HA -0.148 nan 4.420 nan 0.000 0.220 395 P C 1.218 178.524 177.300 0.010 0.000 1.148 395 P CA 1.816 64.966 63.100 0.085 0.000 0.803 395 P CB -0.036 31.774 31.700 0.184 0.000 0.782 396 S N -1.346 114.361 115.700 0.012 0.000 2.478 396 S HA 0.009 4.479 4.470 0.000 0.000 0.222 396 S C 1.945 176.524 174.600 -0.035 0.000 1.008 396 S CA 0.325 58.521 58.200 -0.007 0.000 0.928 396 S CB -1.286 61.920 63.200 0.010 0.000 0.781 396 S HN -0.050 nan 8.310 nan 0.000 0.518 397 V N 1.621 121.509 119.914 -0.044 0.000 2.323 397 V HA -0.051 4.069 4.120 0.000 0.000 0.244 397 V C 2.580 178.620 176.094 -0.091 0.000 1.041 397 V CA 1.450 63.717 62.300 -0.057 0.000 1.025 397 V CB -0.677 31.114 31.823 -0.054 0.000 0.656 397 V HN 0.514 nan 8.190 nan 0.000 0.451 398 V N 0.337 120.165 119.914 -0.143 0.000 2.594 398 V HA -0.177 3.943 4.120 0.000 0.000 0.253 398 V C 2.447 178.423 176.094 -0.197 0.000 1.069 398 V CA 2.087 64.260 62.300 -0.212 0.000 1.082 398 V CB -0.289 31.304 31.823 -0.383 0.000 0.680 398 V HN 0.473 nan 8.190 nan 0.000 0.469 399 A N -0.428 122.298 122.820 -0.156 0.000 1.841 399 A HA -0.256 4.064 4.320 0.000 0.000 0.214 399 A C 2.258 179.799 177.584 -0.073 0.000 1.195 399 A CA 1.841 53.814 52.037 -0.108 0.000 0.611 399 A CB -0.883 18.079 19.000 -0.063 0.000 0.835 399 A HN 0.662 nan 8.150 nan 0.000 0.443 400 Q N -0.638 119.127 119.800 -0.058 0.000 2.197 400 Q HA -0.248 4.092 4.340 0.000 0.000 0.207 400 Q C 1.517 177.489 176.000 -0.046 0.000 0.984 400 Q CA 1.757 57.534 55.803 -0.043 0.000 0.869 400 Q CB -0.074 28.643 28.738 -0.034 0.000 0.906 400 Q HN 0.445 nan 8.270 nan 0.000 0.426 401 K N 0.532 120.895 120.400 -0.061 0.000 2.116 401 K HA -0.045 4.275 4.320 0.000 0.000 0.203 401 K C 2.084 178.653 176.600 -0.052 0.000 1.052 401 K CA 0.446 56.699 56.287 -0.056 0.000 0.952 401 K CB -0.348 32.110 32.500 -0.069 0.000 0.729 401 K HN 0.312 nan 8.250 nan 0.000 0.446 402 I N 2.931 123.463 120.570 -0.065 0.000 2.233 402 I HA -0.229 3.941 4.170 0.000 0.000 0.243 402 I C 0.893 176.991 176.117 -0.031 0.000 1.093 402 I CA 1.814 63.085 61.300 -0.048 0.000 1.380 402 I CB -0.661 37.301 38.000 -0.064 0.000 1.067 402 I HN 0.132 nan 8.210 nan 0.000 0.413 403 D N 0.062 120.442 120.400 -0.033 0.000 2.312 403 D HA -0.116 4.524 4.640 0.000 0.000 0.211 403 D C 1.583 177.869 176.300 -0.023 0.000 0.964 403 D CA 0.833 54.819 54.000 -0.024 0.000 0.877 403 D CB -0.705 40.082 40.800 -0.023 0.000 0.924 403 D HN 0.362 nan 8.370 nan 0.000 0.515 404 S N 0.032 115.716 115.700 -0.026 0.000 2.871 404 S HA 0.240 4.710 4.470 0.000 0.000 0.254 404 S C 0.119 174.703 174.600 -0.026 0.000 1.088 404 S CA -0.755 57.430 58.200 -0.025 0.000 1.166 404 S CB -0.678 62.507 63.200 -0.025 0.000 0.826 404 S HN 0.048 nan 8.310 nan 0.000 0.471 405 V N 2.945 122.843 119.914 -0.027 0.000 2.350 405 V HA 0.389 4.509 4.120 0.000 0.000 0.285 405 V C 0.812 176.886 176.094 -0.033 0.000 1.014 405 V CA -0.636 61.644 62.300 -0.033 0.000 0.831 405 V CB 1.041 32.845 31.823 -0.032 0.000 1.000 405 V HN 0.719 nan 8.190 nan 0.000 0.433 406 T N 1.405 115.937 114.554 -0.037 0.000 2.903 406 T HA 0.027 4.378 4.350 0.000 0.000 0.314 406 T C 1.508 176.185 174.700 -0.038 0.000 1.078 406 T CA 0.545 62.624 62.100 -0.034 0.000 1.114 406 T CB 1.173 70.021 68.868 -0.034 0.000 0.987 406 T HN 0.647 nan 8.240 nan 0.000 0.548 407 S N 1.394 117.076 115.700 -0.030 0.000 2.440 407 S HA -0.089 4.381 4.470 0.000 0.000 0.238 407 S C 2.060 176.638 174.600 -0.037 0.000 1.010 407 S CA 1.138 59.321 58.200 -0.028 0.000 0.972 407 S CB -1.034 62.155 63.200 -0.019 0.000 0.774 407 S HN 0.912 nan 8.310 nan 0.000 0.501 408 A N 1.606 124.401 122.820 -0.041 0.000 1.835 408 A HA 0.015 4.335 4.320 0.000 0.000 0.213 408 A C 1.904 179.444 177.584 -0.073 0.000 1.210 408 A CA 1.293 53.301 52.037 -0.047 0.000 0.605 408 A CB -1.038 17.939 19.000 -0.039 0.000 0.860 408 A HN 0.518 nan 8.150 nan 0.000 0.447 409 D N -0.023 120.328 120.400 -0.081 0.000 2.248 409 D HA -0.192 4.448 4.640 0.000 0.000 0.191 409 D C 2.040 178.231 176.300 -0.183 0.000 1.013 409 D CA 1.899 55.827 54.000 -0.121 0.000 0.883 409 D CB -0.439 40.297 40.800 -0.106 0.000 0.915 409 D HN 0.200 nan 8.370 nan 0.000 0.448 410 V N 0.745 120.571 119.914 -0.147 0.000 2.244 410 V HA -0.217 3.903 4.120 0.000 0.000 0.244 410 V C 2.740 178.743 176.094 -0.152 0.000 1.042 410 V CA 1.240 63.442 62.300 -0.164 0.000 1.006 410 V CB -0.555 31.217 31.823 -0.085 0.000 0.641 410 V HN 0.052 nan 8.190 nan 0.000 0.446 411 V N 0.812 120.671 119.914 -0.092 0.000 2.469 411 V HA -0.262 3.858 4.120 0.000 0.000 0.251 411 V C 2.294 178.343 176.094 -0.075 0.000 1.064 411 V CA 2.039 64.302 62.300 -0.062 0.000 1.066 411 V CB -0.962 30.839 31.823 -0.036 0.000 0.667 411 V HN 0.569 nan 8.190 nan 0.000 0.461 412 N N 0.568 119.204 118.700 -0.105 0.000 2.106 412 N HA -0.105 4.635 4.740 0.000 0.000 0.188 412 N C 2.022 177.439 175.510 -0.155 0.000 1.029 412 N CA 1.672 54.660 53.050 -0.103 0.000 0.848 412 N CB -0.437 37.987 38.487 -0.105 0.000 1.007 412 N HN 0.486 nan 8.380 nan 0.000 0.423 413 A N 1.409 124.031 122.820 -0.331 0.000 1.892 413 A HA -0.112 4.208 4.320 0.000 0.000 0.218 413 A C 2.395 179.832 177.584 -0.245 0.000 1.188 413 A CA 2.267 53.932 52.037 -0.620 0.000 0.631 413 A CB -0.976 17.264 19.000 -1.267 0.000 0.822 413 A HN 0.341 nan 8.150 nan 0.000 0.447 414 A N -0.488 122.247 122.820 -0.142 0.000 1.978 414 A HA -0.203 4.117 4.320 0.000 0.000 0.220 414 A C 2.100 179.767 177.584 0.138 0.000 1.170 414 A CA 1.972 54.033 52.037 0.039 0.000 0.636 414 A CB -0.415 18.598 19.000 0.021 0.000 0.810 414 A HN 0.616 nan 8.150 nan 0.000 0.448 415 K N -0.504 119.937 120.400 0.069 0.000 2.001 415 K HA -0.114 4.207 4.320 0.000 0.000 0.208 415 K C 2.150 178.829 176.600 0.132 0.000 1.048 415 K CA 1.420 57.762 56.287 0.092 0.000 0.932 415 K CB -0.214 32.308 32.500 0.036 0.000 0.715 415 K HN 0.435 nan 8.250 nan 0.000 0.437 416 K N 0.480 120.945 120.400 0.109 0.000 2.242 416 K HA -0.229 4.091 4.320 0.000 0.000 0.206 416 K C 1.893 178.602 176.600 0.183 0.000 1.045 416 K CA 1.404 57.769 56.287 0.130 0.000 0.930 416 K CB -0.142 32.460 32.500 0.170 0.000 0.726 416 K HN 0.103 nan 8.250 nan 0.000 0.462 417 F N 0.290 120.323 119.950 0.140 0.000 2.094 417 F HA -0.147 4.380 4.527 0.000 0.000 0.291 417 F C 1.763 177.639 175.800 0.126 0.000 1.109 417 F CA 1.194 59.305 58.000 0.184 0.000 1.221 417 F CB -0.220 38.956 39.000 0.293 0.000 1.014 417 F HN -0.221 nan 8.300 nan 0.000 0.473 418 V N 0.674 120.846 119.914 0.431 0.000 2.568 418 V HA -0.281 3.839 4.120 0.000 0.000 0.253 418 V C 2.372 178.510 176.094 0.074 0.000 1.072 418 V CA 1.845 64.306 62.300 0.269 0.000 1.084 418 V CB -1.510 30.460 31.823 0.246 0.000 0.676 418 V HN 0.580 nan 8.190 nan 0.000 0.469 419 S N 0.519 116.245 115.700 0.045 0.000 2.371 419 S HA 0.162 4.632 4.470 0.000 0.000 0.219 419 S C 1.539 176.099 174.600 -0.066 0.000 1.040 419 S CA 0.451 58.648 58.200 -0.004 0.000 0.958 419 S CB -0.861 62.345 63.200 0.009 0.000 0.860 419 S HN 0.605 nan 8.310 nan 0.000 0.487 420 G N 1.714 110.456 108.800 -0.098 0.000 2.794 420 G HA2 0.167 4.127 3.960 0.000 0.000 0.249 420 G HA3 0.167 4.127 3.960 0.000 0.000 0.249 420 G C -0.441 174.328 174.900 -0.219 0.000 1.236 420 G CA -0.495 44.503 45.100 -0.169 0.000 0.880 420 G HN 0.559 nan 8.290 nan 0.000 0.586 421 K N 0.397 120.629 120.400 -0.280 0.000 2.285 421 K HA 0.261 4.581 4.320 0.000 0.000 0.286 421 K C -0.175 176.277 176.600 -0.247 0.000 1.072 421 K CA -0.448 55.685 56.287 -0.257 0.000 0.913 421 K CB 0.327 32.655 32.500 -0.287 0.000 1.067 421 K HN 0.216 nan 8.250 nan 0.000 0.479 422 K N 1.265 121.547 120.400 -0.197 0.000 2.098 422 K HA 0.221 4.541 4.320 0.000 0.000 0.257 422 K C -0.792 175.748 176.600 -0.099 0.000 0.999 422 K CA -0.353 55.828 56.287 -0.177 0.000 0.924 422 K CB 1.548 33.909 32.500 -0.232 0.000 1.028 422 K HN 0.624 nan 8.250 nan 0.000 0.466 423 S N 1.325 116.971 115.700 -0.091 0.000 2.733 423 S HA 0.468 4.938 4.470 0.000 0.000 0.294 423 S C -0.663 173.826 174.600 -0.186 0.000 1.149 423 S CA -1.027 57.080 58.200 -0.156 0.000 1.034 423 S CB 0.737 63.839 63.200 -0.163 0.000 1.015 423 S HN 0.612 nan 8.310 nan 0.000 0.486 424 M N 2.947 122.429 119.600 -0.196 0.000 2.613 424 M HA 0.817 5.297 4.480 0.000 0.000 0.301 424 M C -1.329 174.845 176.300 -0.210 0.000 1.205 424 M CA -0.633 54.545 55.300 -0.204 0.000 0.950 424 M CB 1.904 34.410 32.600 -0.157 0.000 1.585 424 M HN 0.985 nan 8.290 nan 0.000 0.490 425 A N 2.166 124.850 122.820 -0.228 0.000 2.485 425 A HA 0.767 5.087 4.320 0.000 0.000 0.285 425 A C -1.665 175.792 177.584 -0.212 0.000 1.045 425 A CA -0.416 51.497 52.037 -0.207 0.000 0.792 425 A CB 0.810 19.678 19.000 -0.220 0.000 1.307 425 A HN 1.028 nan 8.150 nan 0.000 0.406 426 A N 1.640 124.367 122.820 -0.155 0.000 2.422 426 A HA 0.906 5.226 4.320 0.000 0.000 0.302 426 A C -0.260 177.273 177.584 -0.085 0.000 1.041 426 A CA 0.038 52.002 52.037 -0.121 0.000 0.708 426 A CB 1.381 20.313 19.000 -0.114 0.000 1.257 426 A HN 2.122 nan 8.150 nan 0.000 0.414 427 S N 1.264 116.931 115.700 -0.054 0.000 2.779 427 S HA 0.867 5.337 4.470 0.000 0.000 0.293 427 S C -0.098 174.477 174.600 -0.040 0.000 1.150 427 S CA 0.084 58.246 58.200 -0.062 0.000 1.057 427 S CB 0.864 64.003 63.200 -0.102 0.000 1.021 427 S HN 2.472 nan 8.310 nan 0.000 0.485 428 G N 1.340 110.133 108.800 -0.012 0.000 2.335 428 G HA2 0.265 4.225 3.960 0.000 0.000 0.291 428 G HA3 0.265 4.225 3.960 0.000 0.000 0.291 428 G C -1.930 172.999 174.900 0.048 0.000 1.261 428 G CA -0.637 44.493 45.100 0.050 0.000 0.871 428 G HN 0.571 nan 8.290 nan 0.000 0.491 429 D N 1.443 121.884 120.400 0.069 0.000 2.498 429 D HA 0.172 4.812 4.640 0.000 0.000 0.229 429 D C 1.670 177.975 176.300 0.009 0.000 1.188 429 D CA -0.275 53.747 54.000 0.038 0.000 1.028 429 D CB 0.033 40.856 40.800 0.037 0.000 1.087 429 D HN 0.325 nan 8.370 nan 0.000 0.510 430 L N 2.359 123.573 121.223 -0.014 0.000 2.633 430 L HA 0.005 4.345 4.340 0.000 0.000 0.235 430 L C 2.460 179.294 176.870 -0.059 0.000 1.163 430 L CA 0.264 55.071 54.840 -0.055 0.000 0.859 430 L CB -0.440 41.558 42.059 -0.103 0.000 0.973 430 L HN 0.361 nan 8.230 nan 0.000 0.451 431 G N 0.339 109.125 108.800 -0.024 0.000 2.624 431 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 431 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 431 G C 1.539 176.433 174.900 -0.010 0.000 1.169 431 G CA 1.330 46.425 45.100 -0.009 0.000 0.771 431 G HN 0.446 nan 8.290 nan 0.000 0.598 432 S N 0.135 115.824 115.700 -0.018 0.000 2.577 432 S HA 0.208 4.678 4.470 0.000 0.000 0.219 432 S C 0.657 175.245 174.600 -0.019 0.000 0.962 432 S CA -0.103 58.091 58.200 -0.011 0.000 0.921 432 S CB 0.372 63.561 63.200 -0.019 0.000 0.789 432 S HN 0.363 nan 8.310 nan 0.000 0.497 433 T N 5.040 119.562 114.554 -0.053 0.000 2.897 433 T HA 0.303 4.654 4.350 0.000 0.000 0.294 433 T C -2.280 172.349 174.700 -0.118 0.000 1.004 433 T CA -1.009 61.045 62.100 -0.077 0.000 1.106 433 T CB 0.942 69.745 68.868 -0.108 0.000 0.949 433 T HN 0.140 nan 8.240 nan 0.000 0.520 434 P HA 0.425 nan 4.420 nan 0.000 0.284 434 P C -1.006 176.246 177.300 -0.080 0.000 1.258 434 P CA -0.701 62.394 63.100 -0.009 0.000 0.824 434 P CB 0.714 32.449 31.700 0.059 0.000 1.038 435 F N 0.950 120.905 119.950 0.009 0.000 2.384 435 F HA 0.120 4.647 4.527 0.000 0.000 0.338 435 F C 2.057 177.853 175.800 -0.007 0.000 1.103 435 F CA -0.413 57.584 58.000 -0.005 0.000 1.157 435 F CB 0.418 39.414 39.000 -0.006 0.000 1.167 435 F HN 0.162 nan 8.300 nan 0.000 0.529 436 L N 2.209 123.521 121.223 0.148 0.000 2.103 436 L HA -0.282 4.059 4.340 0.000 0.000 0.215 436 L C 1.710 178.624 176.870 0.073 0.000 1.080 436 L CA 2.102 56.981 54.840 0.065 0.000 0.764 436 L CB -0.770 41.291 42.059 0.003 0.000 0.890 436 L HN 0.745 nan 8.230 nan 0.000 0.435 437 D N -2.070 118.388 120.400 0.096 0.000 2.344 437 D HA -0.066 4.574 4.640 0.000 0.000 0.242 437 D C 0.979 177.318 176.300 0.065 0.000 1.159 437 D CA 0.406 54.438 54.000 0.054 0.000 0.859 437 D CB -0.227 40.583 40.800 0.017 0.000 0.925 437 D HN 0.556 nan 8.370 nan 0.000 0.510 438 E N -0.357 119.903 120.200 0.100 0.000 2.641 438 E HA 0.213 4.563 4.350 0.000 0.000 0.224 438 E C 0.319 176.971 176.600 0.087 0.000 0.951 438 E CA -0.202 56.255 56.400 0.095 0.000 1.102 438 E CB 0.975 30.758 29.700 0.138 0.000 1.091 438 E HN 0.318 nan 8.360 nan 0.000 0.507 439 L N 0.000 121.276 121.223 0.089 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.901 54.840 0.101 0.000 0.813 439 L CB 0.000 42.140 42.059 0.135 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502