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 3h1j_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 0.000 174.830 174.990 -0.266 0.000 1.270 18 C CA 0.000 58.929 59.018 -0.148 0.000 1.963 18 C CB 0.000 27.669 27.740 -0.119 0.000 2.134 19 P HA 0.213 nan 4.420 nan 0.000 0.266 19 P C 0.374 177.249 177.300 -0.708 0.000 1.126 19 P CA 1.465 63.942 63.100 -1.037 0.000 0.751 19 P CB 0.098 31.069 31.700 -1.215 0.000 0.719 20 G N 0.353 108.768 108.800 -0.642 0.000 2.710 20 G HA2 0.631 4.591 3.960 0.000 0.000 0.198 20 G HA3 0.631 4.591 3.960 0.000 0.000 0.198 20 G C -1.016 173.902 174.900 0.029 0.000 1.797 20 G CA 0.280 45.259 45.100 -0.202 0.000 0.759 20 G HN 0.797 nan 8.290 nan 0.000 0.808 21 A N -0.133 122.764 122.820 0.129 0.000 2.375 21 A HA 0.730 5.050 4.320 0.000 0.000 0.295 21 A C -0.324 177.368 177.584 0.180 0.000 1.066 21 A CA -0.447 51.698 52.037 0.179 0.000 0.722 21 A CB 1.703 20.756 19.000 0.087 0.000 1.206 21 A HN 0.253 nan 8.150 nan 0.000 0.435 22 E N 0.750 121.053 120.200 0.171 0.000 4.416 22 E HA 0.370 4.720 4.350 0.000 0.000 0.416 22 E C -0.864 175.744 176.600 0.014 0.000 1.099 22 E CA -0.197 56.246 56.400 0.073 0.000 2.560 22 E CB 0.446 30.128 29.700 -0.030 0.000 1.873 22 E HN 0.656 nan 8.360 nan 0.000 0.726 23 D N 0.326 120.707 120.400 -0.032 0.000 2.990 23 D HA 0.171 4.811 4.640 0.000 0.000 0.227 23 D C -1.108 175.129 176.300 -0.106 0.000 1.249 23 D CA -0.594 53.372 54.000 -0.057 0.000 0.891 23 D CB 1.889 42.656 40.800 -0.055 0.000 1.647 23 D HN 0.038 nan 8.370 nan 0.000 0.530 24 L N 3.381 124.524 121.223 -0.133 0.000 2.462 24 L HA 0.221 4.562 4.340 0.000 0.000 0.283 24 L C 0.309 177.049 176.870 -0.217 0.000 1.166 24 L CA 0.372 55.093 54.840 -0.198 0.000 0.964 24 L CB -0.402 41.459 42.059 -0.331 0.000 1.294 24 L HN 0.249 nan 8.230 nan 0.000 0.449 25 E N 4.511 124.548 120.200 -0.271 0.000 2.405 25 E HA 0.438 4.789 4.350 0.000 0.000 0.253 25 E C -0.272 176.090 176.600 -0.396 0.000 1.257 25 E CA -0.447 55.675 56.400 -0.463 0.000 0.960 25 E CB 1.494 30.657 29.700 -0.895 0.000 1.077 25 E HN 0.632 nan 8.360 nan 0.000 0.512 26 I N 0.856 121.200 120.570 -0.378 0.000 2.538 26 I HA 0.058 4.228 4.170 0.000 0.000 0.244 26 I C -1.046 175.109 176.117 0.064 0.000 1.500 26 I CA -0.043 61.248 61.300 -0.014 0.000 1.019 26 I CB 0.361 38.348 38.000 -0.021 0.000 1.507 26 I HN 0.396 nan 8.210 nan 0.000 0.476 27 T N 4.163 118.881 114.554 0.273 0.000 2.766 27 T HA 0.217 4.568 4.350 0.000 0.000 0.295 27 T C -0.151 174.603 174.700 0.091 0.000 1.024 27 T CA -0.159 62.049 62.100 0.180 0.000 1.018 27 T CB 0.878 69.888 68.868 0.238 0.000 1.002 27 T HN 0.532 nan 8.240 nan 0.000 0.532 28 K N 2.127 122.557 120.400 0.050 0.000 2.740 28 K HA 0.326 4.646 4.320 0.000 0.000 0.246 28 K C -0.615 175.997 176.600 0.019 0.000 1.021 28 K CA -0.437 55.867 56.287 0.028 0.000 1.021 28 K CB 0.259 32.773 32.500 0.023 0.000 1.233 28 K HN 0.480 nan 8.250 nan 0.000 0.497 29 L N 4.601 125.831 121.223 0.011 0.000 2.517 29 L HA -0.009 4.331 4.340 0.000 0.000 0.294 29 L C -0.915 175.960 176.870 0.009 0.000 1.264 29 L CA -0.948 53.895 54.840 0.006 0.000 0.839 29 L CB 0.140 42.199 42.059 0.000 0.000 1.098 29 L HN 0.580 nan 8.230 nan 0.000 0.525 30 P HA -0.193 nan 4.420 nan 0.000 0.216 30 P C 0.686 177.992 177.300 0.010 0.000 1.150 30 P CA 1.861 64.966 63.100 0.009 0.000 0.837 30 P CB -0.291 31.414 31.700 0.007 0.000 0.786 31 N N -1.071 117.635 118.700 0.010 0.000 2.609 31 N HA -0.016 4.724 4.740 0.000 0.000 0.190 31 N C 1.332 176.849 175.510 0.012 0.000 1.157 31 N CA 0.772 53.829 53.050 0.011 0.000 0.918 31 N CB -0.455 38.039 38.487 0.012 0.000 0.978 31 N HN 0.194 nan 8.380 nan 0.000 0.448 32 G N 0.405 109.212 108.800 0.012 0.000 2.213 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 32 G C -0.126 174.782 174.900 0.012 0.000 0.992 32 G CA 0.018 45.125 45.100 0.013 0.000 0.632 32 G HN 0.339 nan 8.290 nan 0.000 0.511 33 L N 2.635 123.864 121.223 0.010 0.000 2.477 33 L HA 0.601 4.941 4.340 0.000 0.000 0.272 33 L C 0.603 177.478 176.870 0.008 0.000 1.157 33 L CA -0.228 54.617 54.840 0.008 0.000 0.889 33 L CB 0.167 42.230 42.059 0.006 0.000 1.158 33 L HN 0.217 nan 8.230 nan 0.000 0.473 34 I N 6.286 126.862 120.570 0.010 0.000 2.440 34 I HA 0.315 4.485 4.170 0.000 0.000 0.294 34 I C -0.229 175.892 176.117 0.007 0.000 0.995 34 I CA -0.370 60.937 61.300 0.011 0.000 1.306 34 I CB 1.082 39.085 38.000 0.005 0.000 1.407 34 I HN 0.523 nan 8.210 nan 0.000 0.501 35 I N 5.206 125.787 120.570 0.018 0.000 2.468 35 I HA 0.505 4.675 4.170 0.000 0.000 0.284 35 I C -0.446 175.733 176.117 0.104 0.000 1.038 35 I CA -0.434 60.866 61.300 -0.001 0.000 1.083 35 I CB 1.777 39.718 38.000 -0.099 0.000 1.223 35 I HN 0.582 nan 8.210 nan 0.000 0.443 36 A N 4.742 127.604 122.820 0.070 0.000 2.332 36 A HA 0.815 5.135 4.320 0.000 0.000 0.300 36 A C -0.222 177.410 177.584 0.079 0.000 1.153 36 A CA -0.435 51.665 52.037 0.105 0.000 0.764 36 A CB 1.385 20.380 19.000 -0.008 0.000 1.174 36 A HN 0.702 nan 8.150 nan 0.000 0.467 37 S N 1.456 117.264 115.700 0.180 0.000 2.751 37 S HA 0.890 5.360 4.470 0.000 0.000 0.310 37 S C -0.971 173.637 174.600 0.013 0.000 1.128 37 S CA -0.686 57.575 58.200 0.100 0.000 0.931 37 S CB 1.693 64.981 63.200 0.147 0.000 1.177 37 S HN 1.904 nan 8.310 nan 0.000 0.530 38 L N 1.037 122.241 121.223 -0.031 0.000 2.845 38 L HA 0.525 4.865 4.340 0.000 0.000 0.253 38 L C -1.170 175.628 176.870 -0.118 0.000 0.959 38 L CA -0.163 54.628 54.840 -0.081 0.000 1.001 38 L CB 1.460 43.466 42.059 -0.088 0.000 1.374 38 L HN 0.935 nan 8.230 nan 0.000 0.469 39 E N 3.150 123.239 120.200 -0.185 0.000 2.166 39 E HA 0.290 4.640 4.350 0.000 0.000 0.279 39 E C 0.336 176.726 176.600 -0.350 0.000 1.095 39 E CA 0.367 56.552 56.400 -0.359 0.000 0.888 39 E CB 0.559 29.927 29.700 -0.553 0.000 1.041 39 E HN 0.577 nan 8.360 nan 0.000 0.414 40 N N 4.845 123.401 118.700 -0.240 0.000 2.235 40 N HA -0.005 4.735 4.740 0.000 0.000 0.231 40 N C -0.259 175.301 175.510 0.084 0.000 1.177 40 N CA -0.390 52.634 53.050 -0.043 0.000 0.874 40 N CB -0.533 37.950 38.487 -0.006 0.000 1.097 40 N HN 0.545 nan 8.380 nan 0.000 0.518 41 F N -0.113 119.838 119.950 0.001 0.000 3.100 41 F HA -0.297 4.230 4.527 0.000 0.000 0.283 41 F C 0.918 176.719 175.800 0.002 0.000 0.841 41 F CA 0.761 58.761 58.000 0.000 0.000 1.026 41 F CB -2.185 36.815 39.000 -0.001 0.000 1.209 41 F HN 0.141 nan 8.300 nan 0.000 0.487 42 S N 1.792 117.554 115.700 0.104 0.000 2.568 42 S HA 0.124 4.594 4.470 0.000 0.000 0.282 42 S C -0.318 174.321 174.600 0.066 0.000 1.338 42 S CA -0.645 57.600 58.200 0.075 0.000 1.045 42 S CB 0.941 64.165 63.200 0.041 0.000 0.873 42 S HN 0.101 nan 8.310 nan 0.000 0.516 43 P HA 0.142 nan 4.420 nan 0.000 0.239 43 P C -0.256 177.066 177.300 0.037 0.000 1.184 43 P CA 0.393 63.522 63.100 0.049 0.000 0.760 43 P CB -0.126 31.600 31.700 0.043 0.000 0.884 44 A N -0.611 122.231 122.820 0.036 0.000 2.393 44 A HA 0.613 4.933 4.320 0.000 0.000 0.306 44 A C -0.120 177.481 177.584 0.029 0.000 1.050 44 A CA -0.379 51.681 52.037 0.037 0.000 0.724 44 A CB 1.368 20.394 19.000 0.042 0.000 1.248 44 A HN -0.044 nan 8.150 nan 0.000 0.424 45 S N 0.607 116.325 115.700 0.031 0.000 2.651 45 S HA 0.778 5.249 4.470 0.000 0.000 0.291 45 S C 0.022 174.647 174.600 0.042 0.000 1.141 45 S CA -0.705 57.510 58.200 0.025 0.000 1.027 45 S CB 1.268 64.479 63.200 0.019 0.000 1.043 45 S HN 0.689 nan 8.310 nan 0.000 0.530 46 R N 1.534 122.060 120.500 0.043 0.000 2.921 46 R HA 0.355 4.695 4.340 0.000 0.000 0.269 46 R C -1.728 174.616 176.300 0.073 0.000 1.696 46 R CA -0.307 55.829 56.100 0.060 0.000 1.161 46 R CB 0.013 30.348 30.300 0.058 0.000 1.337 46 R HN 0.487 nan 8.270 nan 0.000 0.496 47 I N 1.434 122.050 120.570 0.076 0.000 2.970 47 I HA 0.659 4.829 4.170 0.000 0.000 0.310 47 I C 0.767 176.946 176.117 0.104 0.000 1.010 47 I CA -0.166 61.188 61.300 0.089 0.000 1.228 47 I CB 1.812 39.855 38.000 0.072 0.000 1.433 47 I HN 0.672 nan 8.210 nan 0.000 0.573 48 G N 1.799 110.680 108.800 0.134 0.000 2.717 48 G HA2 0.473 4.433 3.960 0.000 0.000 0.300 48 G HA3 0.473 4.433 3.960 0.000 0.000 0.300 48 G C -1.934 173.039 174.900 0.121 0.000 1.424 48 G CA -0.532 44.611 45.100 0.072 0.000 1.033 48 G HN 0.317 nan 8.290 nan 0.000 0.577 49 V N 2.721 122.662 119.914 0.045 0.000 2.339 49 V HA 0.373 4.493 4.120 0.000 0.000 0.261 49 V C -0.479 175.627 176.094 0.019 0.000 1.058 49 V CA -0.419 61.925 62.300 0.074 0.000 0.897 49 V CB -0.149 31.671 31.823 -0.005 0.000 1.052 49 V HN 0.482 nan 8.190 nan 0.000 0.480 50 F N 5.605 125.558 119.950 0.005 0.000 2.420 50 F HA 0.571 5.098 4.527 0.000 0.000 0.352 50 F C 0.412 176.171 175.800 -0.068 0.000 1.108 50 F CA -0.457 57.543 58.000 -0.000 0.000 1.162 50 F CB 0.700 39.708 39.000 0.013 0.000 1.118 50 F HN 0.245 nan 8.300 nan 0.000 0.510 51 I N 2.731 123.317 120.570 0.027 0.000 2.740 51 I HA 0.305 4.475 4.170 0.000 0.000 0.303 51 I C 0.111 176.191 176.117 -0.061 0.000 1.044 51 I CA -1.068 60.151 61.300 -0.136 0.000 1.064 51 I CB 2.269 39.959 38.000 -0.517 0.000 1.249 51 I HN 0.440 nan 8.210 nan 0.000 0.433 52 K N 3.785 124.140 120.400 -0.074 0.000 3.226 52 K HA 0.439 4.759 4.320 0.000 0.000 0.268 52 K C -0.138 176.374 176.600 -0.146 0.000 1.217 52 K CA -0.160 56.118 56.287 -0.015 0.000 1.242 52 K CB 0.237 32.754 32.500 0.028 0.000 1.389 52 K HN 0.641 nan 8.250 nan 0.000 0.406 53 A N 0.325 123.068 122.820 -0.128 0.000 2.282 53 A HA 0.924 5.244 4.320 0.000 0.000 0.324 53 A C 0.193 177.851 177.584 0.124 0.000 1.119 53 A CA -0.312 51.639 52.037 -0.144 0.000 0.880 53 A CB 1.322 20.412 19.000 0.150 0.000 1.294 53 A HN 0.397 nan 8.150 nan 0.000 0.493 54 G N -1.845 107.154 108.800 0.331 0.000 2.350 54 G HA2 0.467 4.427 3.960 0.000 0.000 0.305 54 G HA3 0.467 4.427 3.960 0.000 0.000 0.305 54 G C 0.472 175.629 174.900 0.427 0.000 1.479 54 G CA 0.616 45.931 45.100 0.359 0.000 0.949 54 G HN 1.873 nan 8.290 nan 0.000 0.651 55 S N -0.445 115.370 115.700 0.192 0.000 2.462 55 S HA -0.218 4.252 4.470 0.000 0.000 0.243 55 S C 2.121 176.804 174.600 0.139 0.000 1.003 55 S CA 1.907 60.177 58.200 0.116 0.000 0.970 55 S CB -0.361 62.835 63.200 -0.007 0.000 0.762 55 S HN 1.083 nan 8.310 nan 0.000 0.510 56 R N -0.547 120.034 120.500 0.135 0.000 2.189 56 R HA 0.031 4.371 4.340 0.000 0.000 0.218 56 R C 1.213 177.499 176.300 -0.023 0.000 1.074 56 R CA 1.126 57.211 56.100 -0.026 0.000 0.991 56 R CB -0.785 29.395 30.300 -0.200 0.000 0.883 56 R HN 0.506 nan 8.270 nan 0.000 0.457 57 Y N 1.735 122.099 120.300 0.108 0.000 2.529 57 Y HA 0.181 4.731 4.550 0.000 0.000 0.290 57 Y C 0.428 176.431 175.900 0.171 0.000 1.177 57 Y CA -0.168 57.999 58.100 0.111 0.000 1.305 57 Y CB -0.115 38.388 38.460 0.071 0.000 1.047 57 Y HN 0.135 nan 8.280 nan 0.000 0.522 58 E N -0.073 120.319 120.200 0.320 0.000 2.392 58 E HA 0.239 4.589 4.350 0.000 0.000 0.256 58 E C -0.192 176.486 176.600 0.131 0.000 1.145 58 E CA 0.153 56.692 56.400 0.232 0.000 0.929 58 E CB 0.761 30.544 29.700 0.138 0.000 0.998 58 E HN 0.012 nan 8.360 nan 0.000 0.442 59 T N -0.085 114.534 114.554 0.108 0.000 2.907 59 T HA 0.073 4.423 4.350 0.000 0.000 0.290 59 T C 1.025 175.765 174.700 0.068 0.000 1.066 59 T CA -0.681 61.463 62.100 0.073 0.000 1.012 59 T CB 1.575 70.484 68.868 0.069 0.000 1.184 59 T HN 0.482 nan 8.240 nan 0.000 0.522 60 T N 1.240 115.830 114.554 0.059 0.000 2.760 60 T HA -0.206 4.144 4.350 0.000 0.000 0.269 60 T C 2.082 176.836 174.700 0.091 0.000 1.047 60 T CA 2.091 64.237 62.100 0.077 0.000 1.139 60 T CB -0.610 68.291 68.868 0.055 0.000 0.855 60 T HN 0.651 nan 8.240 nan 0.000 0.471 61 A N 2.359 125.221 122.820 0.069 0.000 1.883 61 A HA -0.129 4.191 4.320 0.000 0.000 0.217 61 A C 1.801 179.418 177.584 0.054 0.000 1.186 61 A CA 2.048 54.124 52.037 0.064 0.000 0.624 61 A CB -0.446 18.587 19.000 0.055 0.000 0.822 61 A HN 0.767 nan 8.150 nan 0.000 0.444 62 N N -0.440 118.290 118.700 0.050 0.000 2.282 62 N HA 0.207 4.947 4.740 0.000 0.000 0.240 62 N C -0.375 175.119 175.510 -0.027 0.000 1.182 62 N CA -0.387 52.672 53.050 0.016 0.000 0.874 62 N CB -0.792 37.727 38.487 0.054 0.000 1.126 62 N HN 0.376 nan 8.380 nan 0.000 0.516 63 L N 0.699 121.914 121.223 -0.012 0.000 2.720 63 L HA 0.000 4.340 4.340 0.000 0.000 0.289 63 L C 1.561 178.364 176.870 -0.112 0.000 1.232 63 L CA 1.510 56.327 54.840 -0.038 0.000 0.915 63 L CB -0.210 41.842 42.059 -0.011 0.000 1.184 63 L HN 0.594 nan 8.230 nan 0.000 0.491 64 G N 1.358 110.099 108.800 -0.098 0.000 2.268 64 G HA2 -0.387 3.573 3.960 0.000 0.000 0.240 64 G HA3 -0.387 3.573 3.960 0.000 0.000 0.240 64 G C 0.952 175.744 174.900 -0.181 0.000 1.010 64 G CA 0.751 45.784 45.100 -0.112 0.000 0.618 64 G HN 0.690 nan 8.290 nan 0.000 0.516 65 T N 0.846 115.257 114.554 -0.238 0.000 2.653 65 T HA -0.042 4.308 4.350 0.000 0.000 0.268 65 T C 2.699 177.104 174.700 -0.492 0.000 1.035 65 T CA 3.405 65.293 62.100 -0.353 0.000 1.154 65 T CB -0.611 68.051 68.868 -0.344 0.000 0.862 65 T HN 1.559 nan 8.240 nan 0.000 0.441 66 A N 0.189 122.651 122.820 -0.597 0.000 1.917 66 A HA -0.195 4.125 4.320 0.000 0.000 0.219 66 A C 2.184 179.640 177.584 -0.213 0.000 1.182 66 A CA 2.414 54.107 52.037 -0.572 0.000 0.633 66 A CB -1.327 17.465 19.000 -0.347 0.000 0.819 66 A HN 0.915 nan 8.150 nan 0.000 0.448 67 H N -1.325 117.590 119.070 -0.258 0.000 2.293 67 H HA -0.109 4.447 4.556 0.000 0.000 0.300 67 H C 2.035 177.257 175.328 -0.175 0.000 1.082 67 H CA 1.406 57.336 56.048 -0.197 0.000 1.308 67 H CB -0.111 29.554 29.762 -0.161 0.000 1.375 67 H HN 0.356 nan 8.280 nan 0.000 0.495 68 L N 0.881 121.988 121.223 -0.193 0.000 2.127 68 L HA -0.141 4.199 4.340 0.000 0.000 0.211 68 L C 2.289 179.041 176.870 -0.198 0.000 1.089 68 L CA 1.105 55.785 54.840 -0.267 0.000 0.757 68 L CB -0.624 41.250 42.059 -0.307 0.000 0.899 68 L HN 0.389 nan 8.230 nan 0.000 0.434 69 L N -0.313 120.785 121.223 -0.208 0.000 2.141 69 L HA -0.167 4.173 4.340 0.000 0.000 0.209 69 L C 2.672 179.560 176.870 0.030 0.000 1.094 69 L CA 1.812 56.572 54.840 -0.133 0.000 0.763 69 L CB -0.710 41.258 42.059 -0.152 0.000 0.908 69 L HN 0.363 nan 8.230 nan 0.000 0.437 70 R N -0.651 119.852 120.500 0.005 0.000 2.120 70 R HA -0.080 4.260 4.340 0.000 0.000 0.234 70 R C 1.726 177.998 176.300 -0.047 0.000 1.123 70 R CA 1.447 57.532 56.100 -0.025 0.000 0.975 70 R CB -0.215 30.068 30.300 -0.029 0.000 0.866 70 R HN 0.485 nan 8.270 nan 0.000 0.446 71 L N -0.111 121.099 121.223 -0.022 0.000 2.592 71 L HA 0.241 4.581 4.340 0.000 0.000 0.227 71 L C 1.711 178.566 176.870 -0.024 0.000 1.127 71 L CA 0.116 54.935 54.840 -0.034 0.000 0.884 71 L CB 0.335 42.365 42.059 -0.048 0.000 1.065 71 L HN 0.204 nan 8.230 nan 0.000 0.457 72 A N -0.126 122.701 122.820 0.012 0.000 2.238 72 A HA -0.009 4.311 4.320 0.000 0.000 0.210 72 A C 2.328 179.985 177.584 0.121 0.000 1.179 72 A CA 0.776 52.856 52.037 0.071 0.000 0.827 72 A CB -0.166 18.910 19.000 0.126 0.000 0.856 72 A HN 0.425 nan 8.150 nan 0.000 0.488 73 S N 1.508 117.269 115.700 0.103 0.000 2.400 73 S HA -0.147 4.324 4.470 0.000 0.000 0.234 73 S C -0.295 174.350 174.600 0.075 0.000 1.049 73 S CA 1.691 59.967 58.200 0.126 0.000 1.039 73 S CB -1.503 61.703 63.200 0.009 0.000 0.856 73 S HN 0.611 nan 8.310 nan 0.000 0.465 74 P HA 0.327 nan 4.420 nan 0.000 0.262 74 P C 0.177 177.484 177.300 0.011 0.000 1.304 74 P CA -0.042 63.059 63.100 0.001 0.000 0.859 74 P CB -0.018 31.668 31.700 -0.023 0.000 1.310 75 L N 0.696 121.937 121.223 0.030 0.000 2.453 75 L HA 0.202 4.542 4.340 0.000 0.000 0.261 75 L C 1.245 178.115 176.870 -0.000 0.000 1.179 75 L CA -0.429 54.423 54.840 0.020 0.000 0.813 75 L CB 0.078 42.160 42.059 0.039 0.000 1.110 75 L HN -0.032 nan 8.230 nan 0.000 0.466 76 T N -1.242 113.308 114.554 -0.007 0.000 2.937 76 T HA 0.213 4.563 4.350 0.000 0.000 0.316 76 T C 0.145 174.805 174.700 -0.067 0.000 1.079 76 T CA -0.584 61.511 62.100 -0.009 0.000 1.131 76 T CB 0.558 69.434 68.868 0.014 0.000 1.000 76 T HN 0.800 nan 8.240 nan 0.000 0.549 77 T N -0.711 113.818 114.554 -0.042 0.000 2.930 77 T HA 0.463 4.813 4.350 0.000 0.000 0.290 77 T C 0.811 175.480 174.700 -0.052 0.000 1.052 77 T CA -1.321 60.730 62.100 -0.083 0.000 1.017 77 T CB 1.641 70.480 68.868 -0.049 0.000 1.137 77 T HN 0.561 nan 8.240 nan 0.000 0.511 78 K N 0.074 120.431 120.400 -0.071 0.000 2.520 78 K HA -0.010 4.310 4.320 0.000 0.000 0.197 78 K C 1.495 178.077 176.600 -0.030 0.000 1.044 78 K CA 1.253 57.512 56.287 -0.047 0.000 0.938 78 K CB -0.302 32.165 32.500 -0.055 0.000 0.767 78 K HN 0.827 nan 8.250 nan 0.000 0.481 79 G N -0.627 108.159 108.800 -0.023 0.000 3.314 79 G HA2 0.347 4.307 3.960 0.000 0.000 0.230 79 G HA3 0.347 4.307 3.960 0.000 0.000 0.230 79 G C -0.445 174.472 174.900 0.028 0.000 1.058 79 G CA 0.150 45.240 45.100 -0.017 0.000 0.926 79 G HN 0.201 nan 8.290 nan 0.000 0.564 80 A N 0.758 123.619 122.820 0.069 0.000 2.408 80 A HA 0.708 5.028 4.320 0.000 0.000 0.295 80 A C 0.053 177.707 177.584 0.116 0.000 1.040 80 A CA -0.054 52.076 52.037 0.154 0.000 0.707 80 A CB 1.086 20.276 19.000 0.316 0.000 1.235 80 A HN 0.856 nan 8.150 nan 0.000 0.418 81 S N 1.524 117.302 115.700 0.129 0.000 2.603 81 S HA 0.348 4.819 4.470 0.000 0.000 0.268 81 S C 1.405 176.067 174.600 0.103 0.000 1.317 81 S CA 0.353 58.626 58.200 0.121 0.000 1.012 81 S CB 1.351 64.650 63.200 0.165 0.000 0.926 81 S HN 1.496 nan 8.310 nan 0.000 0.539 82 S N 1.163 116.921 115.700 0.097 0.000 2.368 82 S HA -0.218 4.252 4.470 0.000 0.000 0.226 82 S C 1.427 176.068 174.600 0.069 0.000 1.044 82 S CA 1.878 60.119 58.200 0.068 0.000 1.062 82 S CB -0.976 62.277 63.200 0.089 0.000 0.931 82 S HN 0.733 nan 8.310 nan 0.000 0.440 83 F N 2.438 122.378 119.950 -0.018 0.000 2.026 83 F HA -0.102 4.425 4.527 0.000 0.000 0.296 83 F C 2.554 178.313 175.800 -0.069 0.000 1.133 83 F CA 2.379 60.361 58.000 -0.032 0.000 1.188 83 F CB -0.783 38.212 39.000 -0.008 0.000 0.968 83 F HN 0.179 nan 8.300 nan 0.000 0.476 84 R N 0.558 121.087 120.500 0.048 0.000 2.159 84 R HA -0.165 4.175 4.340 0.000 0.000 0.237 84 R C 2.258 178.311 176.300 -0.412 0.000 1.131 84 R CA 1.855 57.882 56.100 -0.122 0.000 0.982 84 R CB -0.522 29.867 30.300 0.147 0.000 0.868 84 R HN 0.521 nan 8.270 nan 0.000 0.453 85 I N -0.215 120.126 120.570 -0.382 0.000 2.113 85 I HA -0.277 3.893 4.170 0.000 0.000 0.238 85 I C 2.017 177.758 176.117 -0.627 0.000 1.070 85 I CA 1.805 62.709 61.300 -0.661 0.000 1.332 85 I CB -0.462 37.388 38.000 -0.250 0.000 1.044 85 I HN 0.250 nan 8.210 nan 0.000 0.402 86 T N 0.383 114.702 114.554 -0.391 0.000 2.737 86 T HA -0.104 4.246 4.350 0.000 0.000 0.265 86 T C 2.062 176.536 174.700 -0.377 0.000 1.038 86 T CA 0.958 62.864 62.100 -0.322 0.000 1.144 86 T CB -0.137 68.594 68.868 -0.229 0.000 0.866 86 T HN 0.146 nan 8.240 nan 0.000 0.434 87 R N 0.940 121.138 120.500 -0.504 0.000 2.081 87 R HA 0.043 4.383 4.340 0.000 0.000 0.235 87 R C 2.796 178.892 176.300 -0.340 0.000 1.131 87 R CA 1.447 57.261 56.100 -0.477 0.000 0.960 87 R CB -1.460 28.384 30.300 -0.759 0.000 0.856 87 R HN 0.507 nan 8.270 nan 0.000 0.436 88 G N 1.200 109.760 108.800 -0.401 0.000 2.459 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 88 G C 1.660 176.461 174.900 -0.166 0.000 1.183 88 G CA 0.762 45.712 45.100 -0.249 0.000 0.776 88 G HN 0.247 nan 8.290 nan 0.000 0.552 89 I N 0.567 120.957 120.570 -0.300 0.000 2.142 89 I HA -0.142 4.028 4.170 0.000 0.000 0.240 89 I C 2.746 178.793 176.117 -0.115 0.000 1.078 89 I CA 1.277 62.498 61.300 -0.133 0.000 1.343 89 I CB -0.350 37.561 38.000 -0.149 0.000 1.046 89 I HN 0.247 nan 8.210 nan 0.000 0.405 90 E N 1.048 121.158 120.200 -0.149 0.000 2.267 90 E HA -0.209 4.141 4.350 0.000 0.000 0.197 90 E C 2.251 178.784 176.600 -0.112 0.000 0.998 90 E CA 1.127 57.455 56.400 -0.119 0.000 0.830 90 E CB -0.164 29.458 29.700 -0.130 0.000 0.751 90 E HN 0.529 nan 8.360 nan 0.000 0.491 91 A N 1.331 124.077 122.820 -0.123 0.000 1.972 91 A HA -0.130 4.190 4.320 0.000 0.000 0.219 91 A C 2.355 179.854 177.584 -0.143 0.000 1.169 91 A CA 1.598 53.570 52.037 -0.109 0.000 0.635 91 A CB -0.312 18.636 19.000 -0.087 0.000 0.810 91 A HN 0.230 nan 8.150 nan 0.000 0.446 92 V N -4.704 115.094 119.914 -0.193 0.000 3.578 92 V HA 0.573 4.694 4.120 0.000 0.000 0.290 92 V C 1.118 177.079 176.094 -0.221 0.000 1.376 92 V CA 0.421 62.497 62.300 -0.374 0.000 1.083 92 V CB -0.735 30.726 31.823 -0.604 0.000 0.911 92 V HN 1.487 nan 8.190 nan 0.000 0.433 93 G N -0.092 108.641 108.800 -0.111 0.000 2.212 93 G HA2 -0.059 3.902 3.960 0.000 0.000 0.255 93 G HA3 -0.059 3.902 3.960 0.000 0.000 0.255 93 G C 0.416 175.304 174.900 -0.019 0.000 1.062 93 G CA 0.171 45.241 45.100 -0.049 0.000 0.815 93 G HN 1.341 nan 8.290 nan 0.000 0.497 94 G N -0.833 107.949 108.800 -0.029 0.000 2.531 94 G HA2 0.945 4.905 3.960 0.000 0.000 0.313 94 G HA3 0.945 4.905 3.960 0.000 0.000 0.313 94 G C 0.140 175.038 174.900 -0.003 0.000 1.238 94 G CA 0.438 45.542 45.100 0.007 0.000 0.994 94 G HN 1.724 nan 8.290 nan 0.000 0.493 95 S N -1.649 114.060 115.700 0.014 0.000 2.588 95 S HA 0.707 5.177 4.470 0.000 0.000 0.275 95 S C -1.584 173.022 174.600 0.009 0.000 1.130 95 S CA -0.775 57.425 58.200 0.000 0.000 0.855 95 S CB 2.026 65.231 63.200 0.009 0.000 1.116 95 S HN 1.084 nan 8.310 nan 0.000 0.472 96 L N 1.196 122.408 121.223 -0.019 0.000 2.438 96 L HA 0.858 5.199 4.340 0.000 0.000 0.270 96 L C -1.145 175.674 176.870 -0.085 0.000 0.972 96 L CA 0.149 54.977 54.840 -0.020 0.000 0.831 96 L CB 1.732 43.783 42.059 -0.013 0.000 1.273 96 L HN 0.942 nan 8.230 nan 0.000 0.405 97 S N 2.917 118.541 115.700 -0.127 0.000 2.588 97 S HA 0.886 5.356 4.470 0.000 0.000 0.275 97 S C -1.417 172.916 174.600 -0.445 0.000 1.130 97 S CA -0.669 57.336 58.200 -0.326 0.000 0.855 97 S CB 2.311 65.254 63.200 -0.428 0.000 1.116 97 S HN 0.400 nan 8.310 nan 0.000 0.472 98 V N 2.664 122.191 119.914 -0.646 0.000 2.525 98 V HA 0.500 4.620 4.120 0.000 0.000 0.299 98 V C -1.821 173.920 176.094 -0.589 0.000 1.034 98 V CA -0.643 61.286 62.300 -0.618 0.000 0.863 98 V CB 0.895 32.282 31.823 -0.726 0.000 0.999 98 V HN 0.860 nan 8.190 nan 0.000 0.423 99 Y N 1.984 122.164 120.300 -0.201 0.000 2.468 99 Y HA 0.819 5.369 4.550 0.000 0.000 0.342 99 Y C 0.463 176.297 175.900 -0.109 0.000 1.021 99 Y CA -0.982 57.042 58.100 -0.127 0.000 1.079 99 Y CB 2.349 40.755 38.460 -0.090 0.000 1.226 99 Y HN 0.668 nan 8.280 nan 0.000 0.460 100 S N -0.454 115.284 115.700 0.063 0.000 2.533 100 S HA 0.690 5.160 4.470 0.000 0.000 0.271 100 S C -0.639 173.970 174.600 0.015 0.000 1.143 100 S CA -0.906 57.314 58.200 0.034 0.000 0.891 100 S CB 1.448 64.650 63.200 0.002 0.000 1.105 100 S HN 0.784 nan 8.310 nan 0.000 0.468 101 T N -0.267 114.320 114.554 0.056 0.000 2.889 101 T HA 0.571 4.921 4.350 0.000 0.000 0.278 101 T C 0.915 175.634 174.700 0.031 0.000 0.995 101 T CA -0.878 61.262 62.100 0.068 0.000 0.966 101 T CB 0.815 69.778 68.868 0.158 0.000 1.237 101 T HN 0.489 nan 8.240 nan 0.000 0.591 102 R N 0.754 121.252 120.500 -0.003 0.000 2.249 102 R HA -0.014 4.326 4.340 0.000 0.000 0.230 102 R C 1.495 177.779 176.300 -0.027 0.000 1.121 102 R CA 1.714 57.759 56.100 -0.091 0.000 0.997 102 R CB -0.261 29.881 30.300 -0.264 0.000 0.867 102 R HN 0.911 nan 8.270 nan 0.000 0.465 103 E N -1.428 118.796 120.200 0.041 0.000 3.067 103 E HA 0.160 4.510 4.350 0.000 0.000 0.188 103 E C -0.718 175.997 176.600 0.190 0.000 0.964 103 E CA -0.427 56.065 56.400 0.152 0.000 1.286 103 E CB 0.481 30.224 29.700 0.070 0.000 1.051 103 E HN -0.094 nan 8.360 nan 0.000 0.465 104 K N 1.364 121.857 120.400 0.155 0.000 2.565 104 K HA 0.405 4.725 4.320 0.000 0.000 0.251 104 K C -1.557 175.111 176.600 0.114 0.000 0.956 104 K CA -0.450 55.923 56.287 0.142 0.000 0.809 104 K CB 1.832 34.429 32.500 0.161 0.000 1.267 104 K HN 0.085 nan 8.250 nan 0.000 0.438 105 M N 2.950 122.604 119.600 0.089 0.000 2.253 105 M HA 0.322 4.802 4.480 0.000 0.000 0.314 105 M C -1.008 175.320 176.300 0.048 0.000 1.019 105 M CA -0.720 54.631 55.300 0.085 0.000 0.932 105 M CB 2.282 34.968 32.600 0.143 0.000 1.606 105 M HN 0.510 nan 8.290 nan 0.000 0.430 106 T N 2.508 117.068 114.554 0.011 0.000 2.934 106 T HA 0.461 4.811 4.350 0.000 0.000 0.328 106 T C -1.034 173.638 174.700 -0.047 0.000 1.068 106 T CA -0.470 61.547 62.100 -0.137 0.000 1.018 106 T CB 0.166 68.822 68.868 -0.354 0.000 1.009 106 T HN 0.277 nan 8.240 nan 0.000 0.471 107 Y N 2.201 122.405 120.300 -0.159 0.000 2.299 107 Y HA 0.551 5.101 4.550 0.000 0.000 0.326 107 Y C 0.977 176.822 175.900 -0.091 0.000 1.164 107 Y CA -1.064 56.990 58.100 -0.075 0.000 1.234 107 Y CB 0.867 39.306 38.460 -0.035 0.000 1.219 107 Y HN 0.898 nan 8.280 nan 0.000 0.497 108 C N 1.851 121.203 119.300 0.087 0.000 3.254 108 C HA 0.706 5.166 4.460 0.000 0.000 0.405 108 C C -0.658 174.383 174.990 0.084 0.000 1.027 108 C CA -1.279 57.782 59.018 0.072 0.000 1.192 108 C CB -0.375 27.376 27.740 0.019 0.000 1.567 108 C HN 0.905 nan 8.230 nan 0.000 0.582 109 V N -0.500 119.467 119.914 0.088 0.000 3.211 109 V HA 0.948 5.068 4.120 0.000 0.000 0.319 109 V C -0.408 175.733 176.094 0.079 0.000 1.096 109 V CA -0.218 62.131 62.300 0.083 0.000 1.029 109 V CB 1.900 33.782 31.823 0.098 0.000 1.137 109 V HN 1.319 nan 8.190 nan 0.000 0.453 110 E N -0.075 120.169 120.200 0.073 0.000 2.388 110 E HA 0.608 4.958 4.350 0.000 0.000 0.289 110 E C -1.353 175.289 176.600 0.070 0.000 0.944 110 E CA -0.435 56.007 56.400 0.070 0.000 0.792 110 E CB 1.988 31.728 29.700 0.066 0.000 1.239 110 E HN 1.415 nan 8.360 nan 0.000 0.412 111 C N 1.624 120.971 119.300 0.080 0.000 3.295 111 C HA 0.561 5.021 4.460 0.000 0.000 0.341 111 C C -0.683 174.373 174.990 0.110 0.000 1.418 111 C CA -1.165 57.914 59.018 0.102 0.000 1.240 111 C CB -0.206 27.613 27.740 0.132 0.000 1.562 111 C HN 0.785 nan 8.230 nan 0.000 0.457 112 L N 2.265 123.580 121.223 0.154 0.000 2.483 112 L HA 0.210 4.550 4.340 0.000 0.000 0.276 112 L C 2.004 178.906 176.870 0.053 0.000 1.213 112 L CA -0.035 54.871 54.840 0.110 0.000 0.843 112 L CB 0.165 42.311 42.059 0.145 0.000 1.107 112 L HN 0.849 nan 8.230 nan 0.000 0.487 113 R N 1.089 121.591 120.500 0.003 0.000 2.143 113 R HA -0.213 4.127 4.340 0.000 0.000 0.239 113 R C 1.139 177.387 176.300 -0.088 0.000 1.126 113 R CA 2.059 58.143 56.100 -0.025 0.000 0.927 113 R CB -0.480 29.806 30.300 -0.022 0.000 0.860 113 R HN 0.682 nan 8.270 nan 0.000 0.433 114 D N -0.100 120.177 120.400 -0.205 0.000 2.421 114 D HA -0.134 4.506 4.640 0.000 0.000 0.223 114 D C 0.912 176.934 176.300 -0.464 0.000 0.979 114 D CA 1.157 54.950 54.000 -0.345 0.000 0.959 114 D CB -0.113 40.421 40.800 -0.444 0.000 0.874 114 D HN 0.485 nan 8.370 nan 0.000 0.513 115 H N -1.830 117.258 119.070 0.030 0.000 3.233 115 H HA 0.147 4.703 4.556 0.000 0.000 0.263 115 H C 2.086 177.437 175.328 0.039 0.000 1.168 115 H CA -0.073 55.997 56.048 0.036 0.000 1.159 115 H CB 0.422 30.209 29.762 0.041 0.000 1.593 115 H HN -0.032 nan 8.280 nan 0.000 0.580 116 V N 1.401 121.381 119.914 0.109 0.000 2.428 116 V HA -0.301 3.819 4.120 0.000 0.000 0.255 116 V C 1.984 178.124 176.094 0.076 0.000 1.080 116 V CA 2.151 64.500 62.300 0.082 0.000 1.083 116 V CB -0.182 31.665 31.823 0.041 0.000 0.665 116 V HN 0.387 nan 8.190 nan 0.000 0.461 117 D N 0.221 120.664 120.400 0.070 0.000 2.077 117 D HA -0.143 4.497 4.640 0.000 0.000 0.193 117 D C 2.239 178.566 176.300 0.045 0.000 0.989 117 D CA 2.168 56.207 54.000 0.065 0.000 0.831 117 D CB -0.581 40.256 40.800 0.062 0.000 0.979 117 D HN 0.488 nan 8.370 nan 0.000 0.449 118 T N 1.723 116.315 114.554 0.063 0.000 2.565 118 T HA -0.210 4.140 4.350 0.000 0.000 0.265 118 T C 2.255 176.969 174.700 0.022 0.000 1.082 118 T CA 2.626 64.751 62.100 0.043 0.000 1.173 118 T CB -0.892 68.049 68.868 0.122 0.000 0.864 118 T HN 0.207 nan 8.240 nan 0.000 0.425 119 V N -0.774 119.214 119.914 0.123 0.000 2.913 119 V HA -0.044 4.076 4.120 0.000 0.000 0.260 119 V C 2.276 178.437 176.094 0.110 0.000 1.098 119 V CA 1.611 64.023 62.300 0.186 0.000 1.121 119 V CB -0.946 30.971 31.823 0.158 0.000 0.714 119 V HN 0.228 nan 8.190 nan 0.000 0.487 120 M N 1.415 121.044 119.600 0.048 0.000 2.099 120 M HA -0.069 4.411 4.480 0.000 0.000 0.262 120 M C 2.187 178.482 176.300 -0.008 0.000 1.067 120 M CA 2.379 57.708 55.300 0.049 0.000 1.124 120 M CB -0.877 31.770 32.600 0.079 0.000 1.353 120 M HN 0.667 nan 8.290 nan 0.000 0.410 121 E N -1.133 118.978 120.200 -0.148 0.000 2.070 121 E HA -0.276 4.074 4.350 0.000 0.000 0.197 121 E C 1.941 178.394 176.600 -0.244 0.000 1.004 121 E CA 2.056 58.286 56.400 -0.283 0.000 0.805 121 E CB -0.470 28.924 29.700 -0.511 0.000 0.744 121 E HN 0.709 nan 8.360 nan 0.000 0.451 122 Y N -0.096 120.211 120.300 0.012 0.000 2.200 122 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 122 Y C 2.403 178.321 175.900 0.030 0.000 1.137 122 Y CA 0.554 58.661 58.100 0.011 0.000 1.163 122 Y CB -0.211 38.253 38.460 0.007 0.000 0.988 122 Y HN 0.192 nan 8.280 nan 0.000 0.518 123 L N 0.153 121.478 121.223 0.170 0.000 2.017 123 L HA -0.181 4.159 4.340 0.000 0.000 0.208 123 L C 2.181 179.103 176.870 0.086 0.000 1.073 123 L CA 1.432 56.356 54.840 0.139 0.000 0.745 123 L CB -1.101 41.031 42.059 0.121 0.000 0.894 123 L HN 0.280 nan 8.230 nan 0.000 0.432 124 L N 0.231 121.486 121.223 0.053 0.000 1.955 124 L HA -0.231 4.109 4.340 0.000 0.000 0.213 124 L C 2.314 179.184 176.870 -0.001 0.000 1.072 124 L CA 2.025 56.880 54.840 0.025 0.000 0.755 124 L CB -1.567 40.507 42.059 0.025 0.000 0.888 124 L HN 0.392 nan 8.230 nan 0.000 0.432 125 N N -0.232 118.461 118.700 -0.011 0.000 2.096 125 N HA -0.215 4.525 4.740 0.000 0.000 0.195 125 N C 1.882 177.383 175.510 -0.014 0.000 1.017 125 N CA 2.028 55.068 53.050 -0.018 0.000 0.870 125 N CB -0.392 38.100 38.487 0.008 0.000 1.024 125 N HN 0.348 nan 8.380 nan 0.000 0.434 126 V N 0.915 120.851 119.914 0.036 0.000 2.295 126 V HA -0.210 3.910 4.120 0.000 0.000 0.246 126 V C 2.476 178.547 176.094 -0.038 0.000 1.049 126 V CA 2.262 64.590 62.300 0.046 0.000 1.024 126 V CB -0.931 30.993 31.823 0.167 0.000 0.648 126 V HN 0.579 nan 8.190 nan 0.000 0.447 127 T N -2.955 111.539 114.554 -0.100 0.000 3.067 127 T HA -0.060 4.290 4.350 0.000 0.000 0.261 127 T C 1.397 176.077 174.700 -0.034 0.000 1.110 127 T CA 1.360 63.344 62.100 -0.193 0.000 1.113 127 T CB -0.054 68.651 68.868 -0.271 0.000 0.917 127 T HN 0.620 nan 8.240 nan 0.000 0.499 128 T N -2.737 111.788 114.554 -0.048 0.000 2.993 128 T HA 0.591 4.942 4.350 0.000 0.000 0.260 128 T C 1.290 175.946 174.700 -0.074 0.000 0.939 128 T CA 0.209 62.290 62.100 -0.033 0.000 0.886 128 T CB 0.050 68.912 68.868 -0.010 0.000 1.209 128 T HN 0.365 nan 8.240 nan 0.000 0.518 129 A N 2.712 125.471 122.820 -0.102 0.000 2.701 129 A HA 0.562 4.882 4.320 0.000 0.000 0.297 129 A C -2.523 174.935 177.584 -0.210 0.000 1.197 129 A CA -1.292 50.671 52.037 -0.124 0.000 0.963 129 A CB -0.009 18.939 19.000 -0.086 0.000 1.175 129 A HN 0.432 nan 8.150 nan 0.000 0.531 130 P HA 0.107 nan 4.420 nan 0.000 0.269 130 P C -0.109 176.788 177.300 -0.672 0.000 1.215 130 P CA 0.332 63.041 63.100 -0.652 0.000 0.780 130 P CB 1.139 32.149 31.700 -1.150 0.000 0.898 131 E N 0.577 120.419 120.200 -0.596 0.000 2.399 131 E HA 0.141 4.491 4.350 0.000 0.000 0.205 131 E C -0.017 176.459 176.600 -0.208 0.000 0.906 131 E CA -0.171 56.056 56.400 -0.289 0.000 0.998 131 E CB -0.098 29.510 29.700 -0.154 0.000 1.002 131 E HN 0.415 nan 8.360 nan 0.000 0.501 132 F N 2.296 122.116 119.950 -0.215 0.000 2.773 132 F HA -0.253 4.274 4.527 0.000 0.000 0.251 132 F C -0.011 175.636 175.800 -0.255 0.000 1.020 132 F CA -0.244 57.604 58.000 -0.253 0.000 0.924 132 F CB -1.319 37.463 39.000 -0.364 0.000 0.919 132 F HN -0.052 nan 8.300 nan 0.000 0.846 133 R N 1.277 121.613 120.500 -0.273 0.000 2.421 133 R HA 0.035 4.375 4.340 0.000 0.000 0.305 133 R C -1.414 174.440 176.300 -0.744 0.000 1.039 133 R CA -1.310 54.353 56.100 -0.730 0.000 1.003 133 R CB 0.201 29.741 30.300 -1.268 0.000 0.959 133 R HN 0.027 nan 8.270 nan 0.000 0.427 134 P HA -0.265 nan 4.420 nan 0.000 0.222 134 P C 0.780 178.018 177.300 -0.105 0.000 1.159 134 P CA 1.768 64.759 63.100 -0.182 0.000 0.920 134 P CB -0.073 31.636 31.700 0.015 0.000 0.793 135 W N 0.308 121.620 121.300 0.020 0.000 2.380 135 W HA -0.058 4.602 4.660 0.000 0.000 0.317 135 W C 1.929 178.455 176.519 0.011 0.000 1.196 135 W CA 1.008 58.358 57.345 0.010 0.000 1.307 135 W CB -1.724 27.740 29.460 0.008 0.000 1.157 135 W HN -0.055 nan 8.180 nan 0.000 0.483 136 E N 0.824 120.817 120.200 -0.346 0.000 2.147 136 E HA -0.241 4.109 4.350 0.000 0.000 0.199 136 E C 2.175 178.720 176.600 -0.091 0.000 1.005 136 E CA 2.130 58.447 56.400 -0.138 0.000 0.810 136 E CB -0.410 29.148 29.700 -0.237 0.000 0.736 136 E HN 0.260 nan 8.360 nan 0.000 0.460 137 V N 1.174 121.003 119.914 -0.143 0.000 2.239 137 V HA -0.250 3.870 4.120 0.000 0.000 0.242 137 V C 2.740 178.789 176.094 -0.076 0.000 1.038 137 V CA 2.257 64.490 62.300 -0.111 0.000 1.002 137 V CB -0.995 30.744 31.823 -0.141 0.000 0.641 137 V HN 0.491 nan 8.190 nan 0.000 0.449 138 T N -2.286 112.242 114.554 -0.044 0.000 2.803 138 T HA -0.269 4.081 4.350 0.000 0.000 0.269 138 T C 1.569 176.264 174.700 -0.008 0.000 1.052 138 T CA 1.736 63.823 62.100 -0.022 0.000 1.136 138 T CB -0.515 68.361 68.868 0.013 0.000 0.864 138 T HN 0.409 nan 8.240 nan 0.000 0.467 139 D N 0.772 121.183 120.400 0.019 0.000 2.178 139 D HA -0.009 4.631 4.640 0.000 0.000 0.201 139 D C 1.925 178.221 176.300 -0.005 0.000 0.980 139 D CA 0.692 54.708 54.000 0.027 0.000 0.842 139 D CB -0.151 40.689 40.800 0.066 0.000 0.948 139 D HN 0.333 nan 8.370 nan 0.000 0.472 140 L N 1.038 122.244 121.223 -0.028 0.000 2.127 140 L HA -0.048 4.292 4.340 0.000 0.000 0.203 140 L C 2.079 178.902 176.870 -0.078 0.000 1.080 140 L CA 1.360 56.170 54.840 -0.050 0.000 0.768 140 L CB -0.546 41.476 42.059 -0.061 0.000 0.924 140 L HN -0.106 nan 8.230 nan 0.000 0.444 141 Q N -0.066 119.677 119.800 -0.095 0.000 2.290 141 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 141 Q C -0.634 175.299 176.000 -0.111 0.000 0.991 141 Q CA 2.037 57.766 55.803 -0.124 0.000 0.893 141 Q CB -1.111 27.554 28.738 -0.121 0.000 0.913 141 Q HN 0.504 nan 8.270 nan 0.000 0.428 142 P HA -0.121 nan 4.420 nan 0.000 0.233 142 P C 0.863 178.122 177.300 -0.069 0.000 1.167 142 P CA 0.890 63.950 63.100 -0.067 0.000 0.770 142 P CB 0.093 31.767 31.700 -0.043 0.000 0.837 143 Q N -0.139 119.616 119.800 -0.075 0.000 2.167 143 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 143 Q C 1.816 177.770 176.000 -0.077 0.000 0.970 143 Q CA 1.309 57.075 55.803 -0.062 0.000 0.855 143 Q CB -1.122 27.581 28.738 -0.057 0.000 0.911 143 Q HN 0.186 nan 8.270 nan 0.000 0.438 144 L N -0.080 121.054 121.223 -0.149 0.000 2.012 144 L HA -0.249 4.091 4.340 0.000 0.000 0.210 144 L C 2.334 179.153 176.870 -0.087 0.000 1.073 144 L CA 1.524 56.237 54.840 -0.211 0.000 0.748 144 L CB -0.585 41.284 42.059 -0.316 0.000 0.891 144 L HN 0.145 nan 8.230 nan 0.000 0.431 145 K N 0.044 120.389 120.400 -0.091 0.000 2.015 145 K HA -0.200 4.120 4.320 0.000 0.000 0.216 145 K C 1.903 178.469 176.600 -0.056 0.000 1.052 145 K CA 1.793 58.035 56.287 -0.075 0.000 0.937 145 K CB -0.683 31.777 32.500 -0.066 0.000 0.719 145 K HN 0.030 nan 8.250 nan 0.000 0.446 146 V N 0.677 120.568 119.914 -0.038 0.000 2.229 146 V HA -0.247 3.874 4.120 0.000 0.000 0.243 146 V C 1.966 178.062 176.094 0.002 0.000 1.042 146 V CA 2.279 64.567 62.300 -0.020 0.000 1.000 146 V CB -0.617 31.197 31.823 -0.015 0.000 0.637 146 V HN 0.513 nan 8.190 nan 0.000 0.446 147 D N -0.191 120.230 120.400 0.036 0.000 2.170 147 D HA -0.284 4.356 4.640 0.000 0.000 0.193 147 D C 2.191 178.546 176.300 0.091 0.000 1.004 147 D CA 2.030 56.093 54.000 0.104 0.000 0.860 147 D CB -0.149 40.782 40.800 0.220 0.000 0.931 147 D HN 0.370 nan 8.370 nan 0.000 0.448 148 K N -0.551 119.888 120.400 0.065 0.000 2.001 148 K HA -0.089 4.232 4.320 0.000 0.000 0.208 148 K C 2.144 178.663 176.600 -0.135 0.000 1.048 148 K CA 1.128 57.356 56.287 -0.099 0.000 0.932 148 K CB -0.281 32.134 32.500 -0.141 0.000 0.715 148 K HN 0.154 nan 8.250 nan 0.000 0.437 149 A N 0.918 123.681 122.820 -0.095 0.000 1.927 149 A HA -0.196 4.124 4.320 0.000 0.000 0.220 149 A C 2.247 179.835 177.584 0.006 0.000 1.185 149 A CA 2.298 54.304 52.037 -0.052 0.000 0.639 149 A CB -1.023 17.952 19.000 -0.042 0.000 0.820 149 A HN 0.327 nan 8.150 nan 0.000 0.451 150 V N -2.512 117.402 119.914 0.000 0.000 2.283 150 V HA 0.021 4.141 4.120 0.000 0.000 0.243 150 V C 2.596 178.690 176.094 0.002 0.000 1.039 150 V CA 1.680 63.985 62.300 0.008 0.000 1.016 150 V CB -1.673 30.156 31.823 0.009 0.000 0.650 150 V HN 0.569 nan 8.190 nan 0.000 0.449 151 A N 0.294 123.097 122.820 -0.029 0.000 1.884 151 A HA -0.194 4.126 4.320 0.000 0.000 0.219 151 A C 1.914 179.437 177.584 -0.103 0.000 1.197 151 A CA 2.328 54.305 52.037 -0.101 0.000 0.637 151 A CB -1.222 17.554 19.000 -0.372 0.000 0.827 151 A HN 0.585 nan 8.150 nan 0.000 0.450 152 F N 0.613 120.398 119.950 -0.274 0.000 2.773 152 F HA -0.051 4.476 4.527 0.000 0.000 0.299 152 F C 2.294 178.022 175.800 -0.119 0.000 1.204 152 F CA 0.888 58.771 58.000 -0.196 0.000 1.454 152 F CB -0.505 38.385 39.000 -0.184 0.000 1.117 152 F HN 0.391 nan 8.300 nan 0.000 0.590 153 Q N -0.514 119.295 119.800 0.016 0.000 2.224 153 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 153 Q C 0.467 176.448 176.000 -0.032 0.000 0.970 153 Q CA 0.931 56.739 55.803 0.007 0.000 0.865 153 Q CB 0.013 28.756 28.738 0.008 0.000 0.922 153 Q HN 0.230 nan 8.270 nan 0.000 0.445 154 S N 0.918 116.563 115.700 -0.092 0.000 2.423 154 S HA 0.221 4.692 4.470 0.000 0.000 0.317 154 S C -2.242 172.217 174.600 -0.235 0.000 1.065 154 S CA -1.358 56.769 58.200 -0.121 0.000 1.111 154 S CB 1.361 64.503 63.200 -0.097 0.000 0.968 154 S HN -0.027 nan 8.310 nan 0.000 0.474 155 P HA -0.272 nan 4.420 nan 0.000 0.218 155 P C 1.749 178.791 177.300 -0.431 0.000 1.150 155 P CA 1.093 63.885 63.100 -0.515 0.000 0.841 155 P CB 0.099 31.205 31.700 -0.990 0.000 0.784 156 Q N -0.256 119.359 119.800 -0.309 0.000 2.142 156 Q HA -0.260 4.080 4.340 0.000 0.000 0.213 156 Q C 1.968 177.909 176.000 -0.097 0.000 1.004 156 Q CA 2.330 58.065 55.803 -0.113 0.000 0.883 156 Q CB -0.864 27.797 28.738 -0.128 0.000 0.939 156 Q HN 0.162 nan 8.270 nan 0.000 0.413 157 V N 0.051 119.826 119.914 -0.233 0.000 2.407 157 V HA -0.065 4.055 4.120 0.000 0.000 0.245 157 V C 2.129 177.937 176.094 -0.477 0.000 1.041 157 V CA 2.116 64.224 62.300 -0.320 0.000 1.040 157 V CB -0.677 30.878 31.823 -0.447 0.000 0.671 157 V HN 0.598 nan 8.190 nan 0.000 0.455 158 G N 0.283 108.711 108.800 -0.620 0.000 2.491 158 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 158 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 158 G C 1.778 176.558 174.900 -0.199 0.000 1.180 158 G CA 1.982 46.780 45.100 -0.502 0.000 0.774 158 G HN 0.785 nan 8.290 nan 0.000 0.562 159 V N -0.340 119.473 119.914 -0.169 0.000 2.343 159 V HA -0.088 4.032 4.120 0.000 0.000 0.247 159 V C 2.753 178.797 176.094 -0.083 0.000 1.051 159 V CA 1.783 64.006 62.300 -0.128 0.000 1.036 159 V CB -0.726 30.983 31.823 -0.189 0.000 0.654 159 V HN 0.332 nan 8.190 nan 0.000 0.451 160 L N -0.288 120.910 121.223 -0.042 0.000 2.127 160 L HA -0.111 4.229 4.340 0.000 0.000 0.211 160 L C 3.080 179.996 176.870 0.076 0.000 1.089 160 L CA 1.776 56.637 54.840 0.035 0.000 0.757 160 L CB -0.764 41.339 42.059 0.073 0.000 0.899 160 L HN 0.397 nan 8.230 nan 0.000 0.434 161 E N 0.279 120.489 120.200 0.017 0.000 2.031 161 E HA -0.178 4.172 4.350 0.000 0.000 0.193 161 E C 1.930 178.604 176.600 0.122 0.000 0.994 161 E CA 1.023 57.463 56.400 0.067 0.000 0.800 161 E CB -0.361 29.421 29.700 0.137 0.000 0.752 161 E HN 0.531 nan 8.360 nan 0.000 0.447 162 N N 1.008 119.761 118.700 0.088 0.000 2.149 162 N HA -0.160 4.580 4.740 0.000 0.000 0.188 162 N C 2.039 177.602 175.510 0.088 0.000 1.019 162 N CA 0.552 53.653 53.050 0.085 0.000 0.857 162 N CB -0.307 38.196 38.487 0.027 0.000 0.997 162 N HN 0.052 nan 8.380 nan 0.000 0.426 163 L N 1.549 122.814 121.223 0.068 0.000 1.944 163 L HA -0.210 4.130 4.340 0.000 0.000 0.218 163 L C 1.990 178.955 176.870 0.158 0.000 1.075 163 L CA 1.950 56.818 54.840 0.046 0.000 0.767 163 L CB -1.141 40.927 42.059 0.016 0.000 0.890 163 L HN 0.169 nan 8.230 nan 0.000 0.434 164 H N -0.567 118.581 119.070 0.130 0.000 2.400 164 H HA -0.182 4.374 4.556 0.000 0.000 0.295 164 H C 2.108 177.578 175.328 0.236 0.000 1.118 164 H CA 1.699 57.885 56.048 0.231 0.000 1.256 164 H CB -0.652 29.208 29.762 0.163 0.000 1.365 164 H HN 0.547 nan 8.280 nan 0.000 0.502 165 A N 0.295 123.296 122.820 0.302 0.000 1.933 165 A HA -0.083 4.237 4.320 0.000 0.000 0.218 165 A C 2.527 180.348 177.584 0.396 0.000 1.175 165 A CA 1.791 53.998 52.037 0.283 0.000 0.628 165 A CB -0.901 18.235 19.000 0.227 0.000 0.814 165 A HN 0.489 nan 8.150 nan 0.000 0.444 166 A N -0.487 122.484 122.820 0.252 0.000 1.878 166 A HA 0.366 4.686 4.320 0.000 0.000 0.213 166 A C 2.481 180.037 177.584 -0.047 0.000 1.192 166 A CA 1.507 53.582 52.037 0.063 0.000 0.619 166 A CB -1.003 17.882 19.000 -0.190 0.000 0.837 166 A HN 1.013 nan 8.150 nan 0.000 0.446 167 A N -1.510 121.234 122.820 -0.127 0.000 1.940 167 A HA 0.130 4.450 4.320 0.000 0.000 0.219 167 A C 0.904 178.028 177.584 -0.766 0.000 1.176 167 A CA 1.148 52.864 52.037 -0.535 0.000 0.631 167 A CB -0.429 18.338 19.000 -0.388 0.000 0.814 167 A HN 0.531 nan 8.150 nan 0.000 0.446 168 Y N -2.983 117.269 120.300 -0.080 0.000 2.686 168 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 168 Y C 1.085 177.056 175.900 0.118 0.000 1.082 168 Y CA -0.884 57.213 58.100 -0.006 0.000 1.158 168 Y CB 1.424 39.873 38.460 -0.019 0.000 1.333 168 Y HN -0.148 nan 8.280 nan 0.000 0.519 169 K N -0.560 119.973 120.400 0.220 0.000 2.399 169 K HA 0.211 4.531 4.320 0.000 0.000 0.196 169 K C -0.296 176.313 176.600 0.015 0.000 1.103 169 K CA 0.693 56.988 56.287 0.014 0.000 0.986 169 K CB 0.847 33.328 32.500 -0.032 0.000 0.952 169 K HN 0.844 nan 8.250 nan 0.000 0.541 170 T N -4.959 109.641 114.554 0.077 0.000 2.671 170 T HA 0.605 4.955 4.350 0.000 0.000 0.300 170 T C 0.752 175.439 174.700 -0.021 0.000 1.238 170 T CA -0.332 61.780 62.100 0.020 0.000 1.020 170 T CB 1.328 70.200 68.868 0.006 0.000 1.503 170 T HN -0.036 nan 8.240 nan 0.000 0.497 171 A N 0.571 123.355 122.820 -0.060 0.000 1.310 171 A HA -0.257 4.063 4.320 0.000 0.000 0.360 171 A C 1.797 179.270 177.584 -0.185 0.000 3.171 171 A CA 2.621 54.580 52.037 -0.130 0.000 1.092 171 A CB -2.331 16.561 19.000 -0.179 0.000 1.470 171 A HN 1.119 nan 8.150 nan 0.000 0.722 172 L N -0.657 120.371 121.223 -0.326 0.000 2.552 172 L HA 0.166 4.506 4.340 0.000 0.000 0.227 172 L C 2.634 179.369 176.870 -0.225 0.000 1.146 172 L CA 0.741 55.295 54.840 -0.477 0.000 0.858 172 L CB -0.412 40.995 42.059 -1.087 0.000 0.969 172 L HN 0.703 nan 8.230 nan 0.000 0.451 173 A N -0.803 121.973 122.820 -0.073 0.000 2.208 173 A HA 0.032 4.352 4.320 0.000 0.000 0.209 173 A C 0.764 178.395 177.584 0.079 0.000 1.161 173 A CA 0.046 52.144 52.037 0.102 0.000 0.782 173 A CB -0.264 18.820 19.000 0.139 0.000 0.816 173 A HN 0.307 nan 8.150 nan 0.000 0.477 174 N N 1.833 120.544 118.700 0.019 0.000 2.513 174 N HA 0.243 4.983 4.740 0.000 0.000 0.268 174 N C -2.690 172.831 175.510 0.019 0.000 1.180 174 N CA -1.340 51.725 53.050 0.025 0.000 0.948 174 N CB 0.422 38.914 38.487 0.009 0.000 1.083 174 N HN 0.261 nan 8.380 nan 0.000 0.455 175 P HA 0.005 nan 4.420 nan 0.000 0.272 175 P C 0.684 177.976 177.300 -0.014 0.000 1.230 175 P CA -0.409 62.723 63.100 0.054 0.000 0.788 175 P CB 1.034 32.804 31.700 0.116 0.000 0.949 176 L N 1.284 122.474 121.223 -0.056 0.000 2.446 176 L HA 0.187 4.527 4.340 0.000 0.000 0.219 176 L C 0.210 176.784 176.870 -0.494 0.000 1.116 176 L CA 0.730 55.414 54.840 -0.260 0.000 0.844 176 L CB -0.701 41.157 42.059 -0.334 0.000 0.970 176 L HN 0.245 nan 8.230 nan 0.000 0.457 177 Y N -1.285 118.982 120.300 -0.054 0.000 2.341 177 Y HA 0.291 4.841 4.550 0.000 0.000 0.338 177 Y C 0.501 176.475 175.900 0.124 0.000 0.965 177 Y CA -0.989 57.077 58.100 -0.057 0.000 1.108 177 Y CB 0.946 39.434 38.460 0.048 0.000 1.180 177 Y HN -0.138 nan 8.280 nan 0.000 0.458 178 C N 8.122 127.696 119.300 0.455 0.000 2.334 178 C HA 0.032 4.492 4.460 0.000 0.000 0.395 178 C C -1.720 173.287 174.990 0.028 0.000 1.507 178 C CA -1.295 57.800 59.018 0.129 0.000 1.494 178 C CB -0.633 27.092 27.740 -0.026 0.000 2.509 178 C HN 0.553 nan 8.230 nan 0.000 0.599 179 P HA 0.095 nan 4.420 nan 0.000 0.267 179 P C 0.426 177.638 177.300 -0.147 0.000 1.200 179 P CA 0.344 63.406 63.100 -0.064 0.000 0.772 179 P CB 0.584 32.260 31.700 -0.040 0.000 0.855 180 D N 1.662 122.022 120.400 -0.067 0.000 2.103 180 D HA -0.227 4.413 4.640 0.000 0.000 0.190 180 D C 1.840 178.100 176.300 -0.067 0.000 0.997 180 D CA 1.898 55.858 54.000 -0.066 0.000 0.833 180 D CB -1.330 39.456 40.800 -0.024 0.000 0.961 180 D HN 0.626 nan 8.370 nan 0.000 0.447 181 Y N 0.515 120.794 120.300 -0.034 0.000 2.365 181 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 181 Y C 1.771 177.653 175.900 -0.031 0.000 1.162 181 Y CA 1.157 59.240 58.100 -0.028 0.000 1.260 181 Y CB -0.386 38.062 38.460 -0.019 0.000 0.976 181 Y HN -0.138 nan 8.280 nan 0.000 0.548 182 R N 0.416 120.487 120.500 -0.716 0.000 2.334 182 R HA 0.196 4.536 4.340 0.000 0.000 0.216 182 R C -0.132 175.996 176.300 -0.287 0.000 0.905 182 R CA -0.266 55.496 56.100 -0.563 0.000 1.064 182 R CB 0.283 30.140 30.300 -0.738 0.000 1.046 182 R HN 0.220 nan 8.270 nan 0.000 0.508 183 I N 1.409 121.847 120.570 -0.219 0.000 2.581 183 I HA -0.011 4.159 4.170 0.000 0.000 0.285 183 I C 1.349 177.389 176.117 -0.128 0.000 1.129 183 I CA 1.173 62.373 61.300 -0.167 0.000 1.397 183 I CB 0.063 37.984 38.000 -0.132 0.000 1.399 183 I HN 0.510 nan 8.210 nan 0.000 0.537 184 G N 6.168 114.890 108.800 -0.129 0.000 2.176 184 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 184 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 184 G C 0.819 175.671 174.900 -0.081 0.000 0.986 184 G CA -0.144 44.899 45.100 -0.094 0.000 0.643 184 G HN 0.600 nan 8.290 nan 0.000 0.522 185 K N -0.141 120.200 120.400 -0.098 0.000 2.414 185 K HA 0.406 4.726 4.320 0.000 0.000 0.204 185 K C 0.522 177.071 176.600 -0.085 0.000 1.026 185 K CA -0.263 55.982 56.287 -0.071 0.000 1.108 185 K CB 0.810 33.281 32.500 -0.049 0.000 0.855 185 K HN 0.418 nan 8.250 nan 0.000 0.517 186 I N 2.895 123.393 120.570 -0.120 0.000 2.337 186 I HA -0.003 4.167 4.170 0.000 0.000 0.291 186 I C 0.923 176.963 176.117 -0.128 0.000 1.046 186 I CA -0.311 60.906 61.300 -0.138 0.000 1.324 186 I CB 0.921 38.805 38.000 -0.194 0.000 1.409 186 I HN 0.065 nan 8.210 nan 0.000 0.494 187 T N 1.402 115.898 114.554 -0.097 0.000 2.874 187 T HA 0.186 4.536 4.350 0.000 0.000 0.281 187 T C 1.131 175.760 174.700 -0.119 0.000 0.994 187 T CA -0.636 61.417 62.100 -0.079 0.000 1.015 187 T CB 1.618 70.469 68.868 -0.028 0.000 1.028 187 T HN 0.501 nan 8.240 nan 0.000 0.523 188 S N 0.818 116.467 115.700 -0.085 0.000 2.382 188 S HA -0.080 4.390 4.470 0.000 0.000 0.228 188 S C 1.910 176.520 174.600 0.016 0.000 1.027 188 S CA 1.295 59.459 58.200 -0.061 0.000 0.991 188 S CB -0.523 62.706 63.200 0.048 0.000 0.823 188 S HN 0.829 nan 8.310 nan 0.000 0.469 189 E N 1.704 121.895 120.200 -0.015 0.000 2.038 189 E HA -0.164 4.186 4.350 0.000 0.000 0.195 189 E C 2.269 178.789 176.600 -0.133 0.000 1.000 189 E CA 1.281 57.610 56.400 -0.117 0.000 0.803 189 E CB -0.368 29.347 29.700 0.025 0.000 0.750 189 E HN 0.541 nan 8.360 nan 0.000 0.448 190 Q N -0.049 119.748 119.800 -0.005 0.000 2.112 190 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 190 Q C 2.337 178.307 176.000 -0.049 0.000 0.987 190 Q CA 1.174 56.998 55.803 0.034 0.000 0.858 190 Q CB -0.266 28.462 28.738 -0.017 0.000 0.905 190 Q HN 0.310 nan 8.270 nan 0.000 0.420 191 L N -0.560 120.509 121.223 -0.257 0.000 2.017 191 L HA -0.233 4.107 4.340 0.000 0.000 0.208 191 L C 2.256 178.996 176.870 -0.217 0.000 1.073 191 L CA 1.582 56.106 54.840 -0.527 0.000 0.745 191 L CB -0.628 40.591 42.059 -1.399 0.000 0.894 191 L HN 0.324 nan 8.230 nan 0.000 0.432 192 H N -1.231 117.805 119.070 -0.057 0.000 2.267 192 H HA -0.169 4.387 4.556 0.000 0.000 0.297 192 H C 2.431 177.742 175.328 -0.028 0.000 1.080 192 H CA 1.937 58.010 56.048 0.041 0.000 1.278 192 H CB -0.102 29.578 29.762 -0.137 0.000 1.365 192 H HN 0.289 nan 8.280 nan 0.000 0.489 193 H N -0.851 118.336 119.070 0.195 0.000 2.390 193 H HA -0.173 4.383 4.556 0.000 0.000 0.298 193 H C 2.195 177.558 175.328 0.059 0.000 1.106 193 H CA 1.435 57.544 56.048 0.100 0.000 1.297 193 H CB -0.827 28.983 29.762 0.081 0.000 1.375 193 H HN 0.329 nan 8.280 nan 0.000 0.509 194 F N 1.155 121.129 119.950 0.040 0.000 2.102 194 F HA -0.212 4.315 4.527 0.000 0.000 0.298 194 F C 2.444 178.152 175.800 -0.154 0.000 1.105 194 F CA 1.040 59.012 58.000 -0.047 0.000 1.239 194 F CB -0.456 38.480 39.000 -0.108 0.000 0.991 194 F HN -0.124 nan 8.300 nan 0.000 0.474 195 V N 0.509 120.341 119.914 -0.137 0.000 2.295 195 V HA -0.350 3.770 4.120 0.000 0.000 0.246 195 V C 2.266 178.244 176.094 -0.194 0.000 1.049 195 V CA 2.334 64.339 62.300 -0.492 0.000 1.024 195 V CB -0.993 30.580 31.823 -0.417 0.000 0.648 195 V HN 0.406 nan 8.190 nan 0.000 0.447 196 Q N 0.391 120.164 119.800 -0.046 0.000 2.061 196 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 196 Q C 1.890 177.888 176.000 -0.004 0.000 0.984 196 Q CA 1.702 57.516 55.803 0.018 0.000 0.846 196 Q CB -0.358 28.435 28.738 0.092 0.000 0.902 196 Q HN 0.631 nan 8.270 nan 0.000 0.421 197 N N -0.050 118.625 118.700 -0.042 0.000 2.467 197 N HA -0.004 4.736 4.740 0.000 0.000 0.184 197 N C 0.581 176.005 175.510 -0.145 0.000 1.106 197 N CA 0.565 53.571 53.050 -0.074 0.000 0.892 197 N CB 0.220 38.665 38.487 -0.070 0.000 0.969 197 N HN 0.323 nan 8.380 nan 0.000 0.454 198 N N -0.493 118.100 118.700 -0.177 0.000 2.372 198 N HA 0.067 4.807 4.740 0.000 0.000 0.242 198 N C -0.405 175.171 175.510 0.111 0.000 1.124 198 N CA -0.036 52.907 53.050 -0.178 0.000 0.824 198 N CB 0.135 38.307 38.487 -0.525 0.000 1.468 198 N HN -0.022 nan 8.380 nan 0.000 0.470 199 F N 3.270 123.120 119.950 -0.167 0.000 2.666 199 F HA 0.193 4.720 4.527 0.000 0.000 0.362 199 F C 1.086 176.842 175.800 -0.073 0.000 1.190 199 F CA -0.748 57.191 58.000 -0.103 0.000 1.328 199 F CB -1.086 37.864 39.000 -0.083 0.000 1.682 199 F HN -0.189 nan 8.300 nan 0.000 0.623 200 T N -3.250 111.350 114.554 0.077 0.000 2.875 200 T HA 0.248 4.598 4.350 0.000 0.000 0.284 200 T C 1.410 176.122 174.700 0.020 0.000 0.995 200 T CA -0.120 62.004 62.100 0.040 0.000 1.060 200 T CB 1.633 70.513 68.868 0.021 0.000 0.967 200 T HN 0.327 nan 8.240 nan 0.000 0.476 201 S N 2.381 118.093 115.700 0.021 0.000 2.407 201 S HA -0.208 4.262 4.470 0.000 0.000 0.235 201 S C 2.139 176.745 174.600 0.010 0.000 1.036 201 S CA 1.002 59.210 58.200 0.014 0.000 1.013 201 S CB -1.044 62.166 63.200 0.016 0.000 0.820 201 S HN 1.133 nan 8.310 nan 0.000 0.476 202 A N 0.872 123.700 122.820 0.012 0.000 2.208 202 A HA 0.324 4.644 4.320 0.000 0.000 0.209 202 A C 2.102 179.694 177.584 0.013 0.000 1.161 202 A CA 0.263 52.308 52.037 0.014 0.000 0.782 202 A CB -0.184 18.827 19.000 0.017 0.000 0.816 202 A HN 0.568 nan 8.150 nan 0.000 0.477 203 R N -1.458 119.044 120.500 0.003 0.000 2.472 203 R HA 0.412 4.752 4.340 0.000 0.000 0.279 203 R C -0.280 176.008 176.300 -0.020 0.000 0.953 203 R CA -0.019 56.078 56.100 -0.004 0.000 1.088 203 R CB 0.362 30.647 30.300 -0.026 0.000 1.197 203 R HN 0.419 nan 8.270 nan 0.000 0.536 204 M N -0.085 119.507 119.600 -0.014 0.000 2.578 204 M HA 0.579 5.059 4.480 0.000 0.000 0.321 204 M C -0.966 175.347 176.300 0.021 0.000 1.182 204 M CA -0.826 54.466 55.300 -0.013 0.000 0.965 204 M CB 2.424 35.003 32.600 -0.036 0.000 1.694 204 M HN -0.053 nan 8.290 nan 0.000 0.461 205 A N 2.392 125.248 122.820 0.061 0.000 2.402 205 A HA 0.670 4.990 4.320 0.000 0.000 0.291 205 A C -1.742 175.920 177.584 0.130 0.000 1.051 205 A CA -0.588 51.486 52.037 0.063 0.000 0.716 205 A CB 1.142 20.152 19.000 0.016 0.000 1.223 205 A HN 0.736 nan 8.150 nan 0.000 0.425 206 L N 4.400 125.670 121.223 0.077 0.000 2.315 206 L HA 0.555 4.895 4.340 0.000 0.000 0.278 206 L C -0.672 176.246 176.870 0.081 0.000 1.088 206 L CA -0.048 54.849 54.840 0.094 0.000 0.899 206 L CB 0.490 42.569 42.059 0.033 0.000 1.277 206 L HN 0.435 nan 8.230 nan 0.000 0.431 207 V N 3.331 123.347 119.914 0.169 0.000 2.863 207 V HA 0.937 5.057 4.120 0.000 0.000 0.307 207 V C 0.766 176.944 176.094 0.140 0.000 1.061 207 V CA -0.081 62.283 62.300 0.108 0.000 1.024 207 V CB 1.303 33.138 31.823 0.021 0.000 1.049 207 V HN 0.845 nan 8.190 nan 0.000 0.471 208 G N 1.954 110.799 108.800 0.075 0.000 2.677 208 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 208 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 208 G C -1.755 173.162 174.900 0.029 0.000 1.435 208 G CA -0.550 44.585 45.100 0.060 0.000 0.826 208 G HN 0.554 nan 8.290 nan 0.000 0.491 209 I N -0.097 120.485 120.570 0.020 0.000 2.769 209 I HA 0.553 4.724 4.170 0.000 0.000 0.298 209 I C 0.905 177.006 176.117 -0.027 0.000 1.128 209 I CA -0.152 61.144 61.300 -0.007 0.000 1.031 209 I CB 2.384 40.390 38.000 0.010 0.000 1.235 209 I HN 1.253 nan 8.210 nan 0.000 0.423 210 G N 3.831 112.591 108.800 -0.067 0.000 2.221 210 G HA2 -0.113 3.847 3.960 0.000 0.000 0.265 210 G HA3 -0.113 3.847 3.960 0.000 0.000 0.265 210 G C -0.330 174.508 174.900 -0.104 0.000 1.041 210 G CA 0.319 45.364 45.100 -0.091 0.000 0.807 210 G HN 0.955 nan 8.290 nan 0.000 0.502 211 V N -4.996 114.849 119.914 -0.114 0.000 3.114 211 V HA 0.831 4.951 4.120 0.000 0.000 0.308 211 V C -0.082 175.947 176.094 -0.107 0.000 1.168 211 V CA -1.963 60.278 62.300 -0.098 0.000 1.015 211 V CB 1.968 33.757 31.823 -0.057 0.000 1.050 211 V HN 0.175 nan 8.190 nan 0.000 0.433 212 K N 0.522 120.869 120.400 -0.087 0.000 2.172 212 K HA 0.333 4.653 4.320 0.000 0.000 0.276 212 K C 0.632 177.222 176.600 -0.017 0.000 1.013 212 K CA -0.516 55.737 56.287 -0.056 0.000 0.913 212 K CB 1.387 33.859 32.500 -0.048 0.000 1.055 212 K HN 0.981 nan 8.250 nan 0.000 0.461 213 H N 1.489 120.511 119.070 -0.079 0.000 2.387 213 H HA -0.154 4.402 4.556 0.000 0.000 0.299 213 H C 1.829 177.119 175.328 -0.063 0.000 1.099 213 H CA 2.673 58.680 56.048 -0.067 0.000 1.315 213 H CB 0.319 30.044 29.762 -0.062 0.000 1.380 213 H HN 0.707 nan 8.280 nan 0.000 0.513 214 S N -0.326 115.382 115.700 0.013 0.000 2.383 214 S HA -0.175 4.295 4.470 0.000 0.000 0.229 214 S C 1.647 176.183 174.600 -0.106 0.000 1.030 214 S CA 1.430 59.607 58.200 -0.040 0.000 1.002 214 S CB -0.047 63.144 63.200 -0.015 0.000 0.829 214 S HN 0.479 nan 8.310 nan 0.000 0.467 215 D N 1.562 121.898 120.400 -0.106 0.000 2.106 215 D HA 0.030 4.670 4.640 0.000 0.000 0.203 215 D C 2.002 178.200 176.300 -0.171 0.000 0.977 215 D CA 0.751 54.675 54.000 -0.127 0.000 0.844 215 D CB -0.608 40.138 40.800 -0.090 0.000 1.002 215 D HN 0.313 nan 8.370 nan 0.000 0.461 216 L N 1.734 122.855 121.223 -0.170 0.000 2.129 216 L HA -0.170 4.170 4.340 0.000 0.000 0.212 216 L C 2.074 178.802 176.870 -0.236 0.000 1.087 216 L CA 1.718 56.449 54.840 -0.182 0.000 0.757 216 L CB -0.537 41.417 42.059 -0.175 0.000 0.896 216 L HN -0.087 nan 8.230 nan 0.000 0.434 217 K N -0.930 119.284 120.400 -0.309 0.000 2.001 217 K HA -0.242 4.078 4.320 0.000 0.000 0.208 217 K C 2.180 178.652 176.600 -0.214 0.000 1.048 217 K CA 1.602 57.723 56.287 -0.277 0.000 0.932 217 K CB -0.277 32.058 32.500 -0.275 0.000 0.715 217 K HN 0.494 nan 8.250 nan 0.000 0.437 218 Q N 0.438 120.102 119.800 -0.227 0.000 2.217 218 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 218 Q C 1.793 177.522 176.000 -0.452 0.000 0.988 218 Q CA 1.716 57.352 55.803 -0.279 0.000 0.878 218 Q CB 0.115 28.693 28.738 -0.267 0.000 0.909 218 Q HN 0.236 nan 8.270 nan 0.000 0.424 219 V N 0.122 119.770 119.914 -0.442 0.000 2.331 219 V HA -0.155 3.965 4.120 0.000 0.000 0.242 219 V C 2.327 178.312 176.094 -0.181 0.000 1.034 219 V CA 1.393 63.377 62.300 -0.526 0.000 1.027 219 V CB -1.067 30.613 31.823 -0.239 0.000 0.667 219 V HN 0.493 nan 8.190 nan 0.000 0.457 220 A N 1.024 123.774 122.820 -0.116 0.000 1.915 220 A HA -0.317 4.003 4.320 0.000 0.000 0.220 220 A C 2.031 179.601 177.584 -0.024 0.000 1.198 220 A CA 2.564 54.574 52.037 -0.045 0.000 0.647 220 A CB -0.576 18.385 19.000 -0.065 0.000 0.825 220 A HN 0.818 nan 8.150 nan 0.000 0.456 221 E N -1.079 119.083 120.200 -0.064 0.000 2.007 221 E HA -0.191 4.159 4.350 0.000 0.000 0.204 221 E C 1.904 178.509 176.600 0.008 0.000 0.933 221 E CA 0.430 56.810 56.400 -0.033 0.000 0.924 221 E CB -0.808 28.858 29.700 -0.056 0.000 0.868 221 E HN 0.515 nan 8.360 nan 0.000 0.535 222 Q N -0.270 119.516 119.800 -0.023 0.000 2.595 222 Q HA -0.171 4.169 4.340 0.000 0.000 0.219 222 Q C 0.965 177.212 176.000 0.411 0.000 0.984 222 Q CA 1.286 57.139 55.803 0.084 0.000 0.910 222 Q CB -0.167 28.567 28.738 -0.006 0.000 0.956 222 Q HN 0.509 nan 8.270 nan 0.000 0.533 223 F N -1.913 118.021 119.950 -0.026 0.000 2.496 223 F HA 0.156 4.683 4.527 0.000 0.000 0.274 223 F C 0.992 176.777 175.800 -0.026 0.000 0.924 223 F CA -0.872 57.111 58.000 -0.028 0.000 1.147 223 F CB 0.402 39.382 39.000 -0.034 0.000 0.969 223 F HN -0.071 nan 8.300 nan 0.000 0.749 224 L N 0.749 122.078 121.223 0.176 0.000 2.367 224 L HA -0.006 4.334 4.340 0.000 0.000 0.215 224 L C 0.328 177.233 176.870 0.057 0.000 1.197 224 L CA 0.786 55.678 54.840 0.086 0.000 0.836 224 L CB 0.083 42.175 42.059 0.055 0.000 1.242 224 L HN 0.282 nan 8.230 nan 0.000 0.553 225 N N -2.365 116.356 118.700 0.036 0.000 3.186 225 N HA 0.241 4.981 4.740 0.000 0.000 0.282 225 N C -0.956 174.568 175.510 0.024 0.000 1.349 225 N CA -0.137 52.929 53.050 0.026 0.000 1.202 225 N CB -0.002 38.495 38.487 0.017 0.000 2.987 225 N HN 0.441 nan 8.380 nan 0.000 1.046 226 I N 0.498 121.080 120.570 0.021 0.000 5.782 226 I HA -0.336 3.834 4.170 0.000 0.000 0.126 226 I C 0.575 176.709 176.117 0.027 0.000 1.285 226 I CA 0.619 61.935 61.300 0.027 0.000 2.574 226 I CB -0.265 37.762 38.000 0.045 0.000 2.317 226 I HN 0.690 nan 8.210 nan 0.000 0.306 227 R N 2.659 123.177 120.500 0.029 0.000 2.971 227 R HA 0.215 4.555 4.340 0.000 0.000 0.278 227 R C -0.167 176.147 176.300 0.024 0.000 1.022 227 R CA 0.914 57.030 56.100 0.025 0.000 1.187 227 R CB 0.415 30.730 30.300 0.026 0.000 1.126 227 R HN 0.733 nan 8.270 nan 0.000 0.510 228 S N -0.509 115.203 115.700 0.020 0.000 2.667 228 S HA 0.834 5.304 4.470 0.000 0.000 0.292 228 S C -0.363 174.247 174.600 0.017 0.000 1.126 228 S CA -0.397 57.814 58.200 0.018 0.000 0.881 228 S CB 1.558 64.767 63.200 0.016 0.000 1.132 228 S HN 1.227 nan 8.310 nan 0.000 0.492 229 G N -0.175 108.635 108.800 0.017 0.000 2.705 229 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 229 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 229 G C 0.490 175.402 174.900 0.020 0.000 1.285 229 G CA -0.290 44.821 45.100 0.018 0.000 0.800 229 G HN 1.937 nan 8.290 nan 0.000 0.611 230 A N 1.346 124.182 122.820 0.027 0.000 2.265 230 A HA 0.493 4.813 4.320 0.000 0.000 0.203 230 A C 2.848 180.451 177.584 0.032 0.000 1.285 230 A CA 1.910 53.968 52.037 0.035 0.000 0.839 230 A CB -1.125 17.908 19.000 0.055 0.000 0.758 230 A HN 2.947 nan 8.150 nan 0.000 0.502 231 G N -0.519 108.292 108.800 0.018 0.000 2.684 231 G HA2 -0.346 3.614 3.960 0.000 0.000 0.342 231 G HA3 -0.346 3.614 3.960 0.000 0.000 0.342 231 G C 0.458 175.373 174.900 0.025 0.000 1.316 231 G CA 0.852 45.958 45.100 0.009 0.000 0.994 231 G HN 0.822 nan 8.290 nan 0.000 0.541 232 T N 1.450 116.017 114.554 0.023 0.000 2.817 232 T HA 0.564 4.914 4.350 0.000 0.000 0.293 232 T C 0.452 175.245 174.700 0.155 0.000 0.964 232 T CA 0.331 62.469 62.100 0.064 0.000 1.085 232 T CB 1.263 70.164 68.868 0.054 0.000 0.921 232 T HN 0.649 nan 8.240 nan 0.000 0.502 233 S N 1.879 117.655 115.700 0.126 0.000 2.672 233 S HA 0.506 4.976 4.470 0.000 0.000 0.276 233 S C 0.319 174.943 174.600 0.040 0.000 1.207 233 S CA -0.807 57.473 58.200 0.134 0.000 1.002 233 S CB 1.451 64.690 63.200 0.066 0.000 0.998 233 S HN 0.678 nan 8.310 nan 0.000 0.542 234 S N 0.986 116.595 115.700 -0.153 0.000 2.525 234 S HA 0.507 4.977 4.470 0.000 0.000 0.278 234 S C 0.050 174.551 174.600 -0.165 0.000 1.234 234 S CA -0.861 57.138 58.200 -0.336 0.000 1.058 234 S CB 0.404 63.135 63.200 -0.783 0.000 0.983 234 S HN 0.833 nan 8.310 nan 0.000 0.495 235 A N 5.909 128.660 122.820 -0.115 0.000 2.770 235 A HA 0.230 4.550 4.320 0.000 0.000 0.292 235 A C 0.534 178.086 177.584 -0.054 0.000 1.604 235 A CA -0.154 51.848 52.037 -0.058 0.000 1.271 235 A CB -0.829 18.151 19.000 -0.034 0.000 1.075 235 A HN 0.908 nan 8.150 nan 0.000 0.573 236 K N 0.921 121.297 120.400 -0.040 0.000 2.486 236 K HA -0.099 4.221 4.320 0.000 0.000 0.257 236 K C 0.680 177.295 176.600 0.024 0.000 1.024 236 K CA 0.766 57.048 56.287 -0.009 0.000 1.122 236 K CB 0.052 32.566 32.500 0.022 0.000 0.758 236 K HN 0.822 nan 8.250 nan 0.000 0.461 237 A N 3.913 126.762 122.820 0.048 0.000 2.484 237 A HA 0.086 4.406 4.320 0.000 0.000 0.268 237 A C 0.133 177.871 177.584 0.257 0.000 1.114 237 A CA 0.081 52.205 52.037 0.144 0.000 0.780 237 A CB 0.081 19.160 19.000 0.132 0.000 1.061 237 A HN 0.576 nan 8.150 nan 0.000 0.505 238 T N 2.786 117.478 114.554 0.230 0.000 2.845 238 T HA 0.348 4.698 4.350 0.000 0.000 0.288 238 T C -0.340 174.512 174.700 0.254 0.000 0.980 238 T CA 0.238 62.461 62.100 0.204 0.000 1.071 238 T CB 0.429 69.374 68.868 0.128 0.000 0.941 238 T HN 0.488 nan 8.240 nan 0.000 0.487 239 Y N 1.898 122.238 120.300 0.067 0.000 2.304 239 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 239 Y C 0.102 176.059 175.900 0.094 0.000 1.123 239 Y CA -0.513 57.554 58.100 -0.054 0.000 1.218 239 Y CB 0.745 39.130 38.460 -0.125 0.000 1.207 239 Y HN 0.849 nan 8.280 nan 0.000 0.495 240 W N 3.964 125.181 121.300 -0.138 0.000 3.227 240 W HA 0.302 4.962 4.660 0.000 0.000 0.246 240 W C 0.907 177.486 176.519 0.100 0.000 1.007 240 W CA 1.085 58.430 57.345 0.001 0.000 1.925 240 W CB -0.164 29.252 29.460 -0.074 0.000 1.062 240 W HN 0.776 nan 8.180 nan 0.000 0.649 241 G N 1.499 110.180 108.800 -0.199 0.000 2.325 241 G HA2 0.032 3.992 3.960 0.000 0.000 0.248 241 G HA3 0.032 3.992 3.960 0.000 0.000 0.248 241 G C 0.374 174.877 174.900 -0.662 0.000 1.108 241 G CA 0.059 45.066 45.100 -0.155 0.000 0.881 241 G HN 0.675 nan 8.290 nan 0.000 0.494 242 G N -0.985 107.177 108.800 -1.063 0.000 2.553 242 G HA2 0.587 4.547 3.960 0.000 0.000 0.278 242 G HA3 0.587 4.547 3.960 0.000 0.000 0.278 242 G C -0.058 174.441 174.900 -0.669 0.000 1.349 242 G CA 0.207 44.424 45.100 -1.471 0.000 1.037 242 G HN 0.603 nan 8.290 nan 0.000 0.508 243 E N -0.645 119.250 120.200 -0.508 0.000 2.542 243 E HA 0.272 4.622 4.350 0.000 0.000 0.298 243 E C -1.127 175.383 176.600 -0.150 0.000 0.980 243 E CA -0.329 55.920 56.400 -0.253 0.000 0.792 243 E CB 0.982 30.582 29.700 -0.167 0.000 1.463 243 E HN 0.337 nan 8.360 nan 0.000 0.389 244 I N 3.852 124.349 120.570 -0.122 0.000 2.339 244 I HA 0.442 4.612 4.170 0.000 0.000 0.290 244 I C -0.105 175.959 176.117 -0.089 0.000 0.994 244 I CA -0.635 60.632 61.300 -0.056 0.000 1.191 244 I CB 1.356 39.353 38.000 -0.006 0.000 1.343 244 I HN 0.220 nan 8.210 nan 0.000 0.458 245 R N 4.987 125.440 120.500 -0.079 0.000 2.437 245 R HA 0.390 4.730 4.340 0.000 0.000 0.310 245 R C -0.682 175.577 176.300 -0.067 0.000 0.955 245 R CA -0.693 55.339 56.100 -0.114 0.000 0.851 245 R CB 2.183 32.374 30.300 -0.182 0.000 1.161 245 R HN 0.527 nan 8.270 nan 0.000 0.446 246 E N 3.066 123.226 120.200 -0.066 0.000 2.121 246 E HA 0.048 4.398 4.350 0.000 0.000 0.255 246 E C -1.031 175.549 176.600 -0.033 0.000 0.906 246 E CA -0.754 55.625 56.400 -0.035 0.000 0.745 246 E CB 1.065 30.750 29.700 -0.024 0.000 1.155 246 E HN 0.289 nan 8.360 nan 0.000 0.424 247 Q N 3.185 122.972 119.800 -0.021 0.000 2.297 247 Q HA 0.054 4.394 4.340 0.000 0.000 0.267 247 Q C -0.174 175.831 176.000 0.009 0.000 1.006 247 Q CA 0.766 56.563 55.803 -0.010 0.000 0.896 247 Q CB 0.344 29.080 28.738 -0.004 0.000 1.186 247 Q HN 0.745 nan 8.270 nan 0.000 0.392 248 N N 2.321 121.034 118.700 0.022 0.000 2.039 248 N HA 0.180 4.921 4.740 0.000 0.000 0.228 248 N C 0.817 176.366 175.510 0.065 0.000 1.369 248 N CA 0.061 53.136 53.050 0.042 0.000 0.806 248 N CB 0.594 39.108 38.487 0.044 0.000 1.190 248 N HN 0.693 nan 8.380 nan 0.000 0.506 249 G N 1.944 110.781 108.800 0.061 0.000 2.708 249 G HA2 -0.405 3.555 3.960 0.000 0.000 0.229 249 G HA3 -0.405 3.555 3.960 0.000 0.000 0.229 249 G C 0.041 175.006 174.900 0.107 0.000 1.236 249 G CA 0.544 45.682 45.100 0.064 0.000 0.749 249 G HN 0.699 nan 8.290 nan 0.000 0.515 250 H N 2.854 121.934 119.070 0.017 0.000 3.218 250 H HA 0.084 4.640 4.556 0.000 0.000 0.259 250 H C 2.129 177.477 175.328 0.032 0.000 0.834 250 H CA 1.509 57.574 56.048 0.028 0.000 1.424 250 H CB 0.209 29.993 29.762 0.036 0.000 1.405 250 H HN 0.752 nan 8.280 nan 0.000 0.520 251 S N 5.026 120.781 115.700 0.091 0.000 2.378 251 S HA -0.201 4.269 4.470 0.000 0.000 0.229 251 S C 1.380 176.105 174.600 0.208 0.000 1.052 251 S CA 0.991 59.251 58.200 0.100 0.000 1.084 251 S CB -0.255 62.947 63.200 0.003 0.000 0.950 251 S HN 0.541 nan 8.310 nan 0.000 0.440 252 L N 2.263 123.725 121.223 0.399 0.000 2.367 252 L HA 0.334 4.674 4.340 0.000 0.000 0.275 252 L C -0.569 176.422 176.870 0.201 0.000 1.129 252 L CA -0.567 54.449 54.840 0.293 0.000 0.839 252 L CB 1.057 43.330 42.059 0.357 0.000 1.133 252 L HN 0.129 nan 8.230 nan 0.000 0.453 253 V N 3.946 123.901 119.914 0.070 0.000 2.350 253 V HA 0.229 4.349 4.120 0.000 0.000 0.276 253 V C 0.204 176.279 176.094 -0.031 0.000 1.028 253 V CA -0.526 61.788 62.300 0.024 0.000 0.860 253 V CB 0.712 32.531 31.823 -0.006 0.000 0.990 253 V HN 0.572 nan 8.190 nan 0.000 0.453 254 H N 3.364 122.388 119.070 -0.077 0.000 2.467 254 H HA 0.777 5.333 4.556 0.000 0.000 0.331 254 H C -0.003 175.180 175.328 -0.243 0.000 1.120 254 H CA -0.137 55.870 56.048 -0.069 0.000 1.270 254 H CB 2.159 31.910 29.762 -0.017 0.000 1.466 254 H HN 0.750 nan 8.280 nan 0.000 0.504 255 A N 1.447 124.076 122.820 -0.318 0.000 2.594 255 A HA 0.704 5.024 4.320 0.000 0.000 0.295 255 A C -1.494 175.670 177.584 -0.701 0.000 1.071 255 A CA -0.276 51.516 52.037 -0.408 0.000 0.685 255 A CB 1.742 20.619 19.000 -0.206 0.000 1.285 255 A HN 0.743 nan 8.150 nan 0.000 0.405 256 A N 0.902 123.331 122.820 -0.650 0.000 2.429 256 A HA 0.649 4.969 4.320 0.000 0.000 0.289 256 A C -1.351 175.883 177.584 -0.584 0.000 1.043 256 A CA -0.344 51.266 52.037 -0.713 0.000 0.722 256 A CB 1.165 19.655 19.000 -0.851 0.000 1.243 256 A HN 1.479 nan 8.150 nan 0.000 0.415 257 V N 3.310 122.755 119.914 -0.780 0.000 2.459 257 V HA 0.745 4.865 4.120 0.000 0.000 0.295 257 V C 0.177 176.077 176.094 -0.324 0.000 1.029 257 V CA -0.214 61.745 62.300 -0.569 0.000 0.874 257 V CB 1.312 32.757 31.823 -0.629 0.000 0.985 257 V HN 1.393 nan 8.190 nan 0.000 0.438 258 V N 2.104 121.966 119.914 -0.087 0.000 3.165 258 V HA 0.917 5.037 4.120 0.000 0.000 0.309 258 V C -0.546 175.603 176.094 0.090 0.000 1.267 258 V CA -0.453 61.929 62.300 0.136 0.000 1.067 258 V CB 2.379 34.286 31.823 0.141 0.000 1.082 258 V HN 0.727 nan 8.190 nan 0.000 0.451 259 T N 0.099 114.764 114.554 0.186 0.000 2.841 259 T HA 0.438 4.788 4.350 0.000 0.000 0.296 259 T C -0.875 173.939 174.700 0.191 0.000 1.166 259 T CA -0.470 61.689 62.100 0.098 0.000 1.007 259 T CB 1.959 70.779 68.868 -0.079 0.000 1.253 259 T HN 1.061 nan 8.240 nan 0.000 0.511 260 E N 0.003 120.277 120.200 0.123 0.000 2.413 260 E HA 0.414 4.764 4.350 0.000 0.000 0.263 260 E C 0.341 176.945 176.600 0.007 0.000 1.015 260 E CA -0.018 56.465 56.400 0.138 0.000 0.916 260 E CB 0.338 30.015 29.700 -0.038 0.000 0.947 260 E HN 0.720 nan 8.360 nan 0.000 0.440 261 G N 2.138 110.890 108.800 -0.081 0.000 3.234 261 G HA2 0.644 4.604 3.960 0.000 0.000 0.159 261 G HA3 0.644 4.604 3.960 0.000 0.000 0.159 261 G C -1.089 173.655 174.900 -0.259 0.000 1.175 261 G CA -0.045 44.778 45.100 -0.461 0.000 0.900 261 G HN 0.693 nan 8.290 nan 0.000 0.621 262 A N -1.055 121.572 122.820 -0.322 0.000 2.306 262 A HA 0.827 5.147 4.320 0.000 0.000 0.330 262 A C 0.342 177.921 177.584 -0.009 0.000 1.146 262 A CA 0.297 52.316 52.037 -0.030 0.000 0.827 262 A CB 0.958 20.029 19.000 0.118 0.000 1.178 262 A HN 1.632 nan 8.150 nan 0.000 0.490 263 A N 0.605 123.453 122.820 0.047 0.000 2.264 263 A HA 0.605 4.925 4.320 0.000 0.000 0.304 263 A C 0.258 177.872 177.584 0.051 0.000 1.100 263 A CA -0.451 51.626 52.037 0.065 0.000 0.839 263 A CB 0.076 19.130 19.000 0.091 0.000 1.121 263 A HN 1.179 nan 8.150 nan 0.000 0.496 264 V N 0.919 120.869 119.914 0.059 0.000 2.928 264 V HA 0.328 4.448 4.120 0.000 0.000 0.307 264 V C 1.831 177.951 176.094 0.044 0.000 1.105 264 V CA 1.852 64.181 62.300 0.049 0.000 1.223 264 V CB -0.074 31.789 31.823 0.067 0.000 0.930 264 V HN 2.022 nan 8.190 nan 0.000 0.499 265 G N 3.360 112.179 108.800 0.031 0.000 2.990 265 G HA2 -0.319 3.641 3.960 0.000 0.000 0.225 265 G HA3 -0.319 3.641 3.960 0.000 0.000 0.225 265 G C 0.610 175.523 174.900 0.022 0.000 1.304 265 G CA 0.586 45.699 45.100 0.023 0.000 0.816 265 G HN 1.805 nan 8.290 nan 0.000 0.528 266 S N 1.581 117.301 115.700 0.034 0.000 2.642 266 S HA 0.414 4.884 4.470 0.000 0.000 0.308 266 S C 1.635 176.257 174.600 0.036 0.000 1.255 266 S CA 0.814 59.037 58.200 0.038 0.000 1.057 266 S CB 1.386 64.619 63.200 0.055 0.000 0.785 266 S HN 2.003 nan 8.310 nan 0.000 0.500 267 A N 2.551 125.384 122.820 0.023 0.000 2.015 267 A HA -0.080 4.240 4.320 0.000 0.000 0.219 267 A C 2.062 179.659 177.584 0.021 0.000 1.163 267 A CA 1.404 53.448 52.037 0.011 0.000 0.646 267 A CB -0.862 18.136 19.000 -0.003 0.000 0.806 267 A HN 1.020 nan 8.150 nan 0.000 0.448 268 E N -0.051 120.176 120.200 0.044 0.000 2.331 268 E HA -0.143 4.207 4.350 0.000 0.000 0.199 268 E C 1.919 178.625 176.600 0.176 0.000 1.008 268 E CA 0.805 57.246 56.400 0.068 0.000 0.843 268 E CB -0.191 29.578 29.700 0.114 0.000 0.761 268 E HN 0.621 nan 8.360 nan 0.000 0.507 269 A N 1.438 124.355 122.820 0.161 0.000 1.840 269 A HA -0.191 4.129 4.320 0.000 0.000 0.214 269 A C 1.908 179.576 177.584 0.141 0.000 1.198 269 A CA 1.272 53.427 52.037 0.197 0.000 0.608 269 A CB -0.620 18.435 19.000 0.091 0.000 0.839 269 A HN 0.274 nan 8.150 nan 0.000 0.443 270 N N 0.701 119.435 118.700 0.058 0.000 2.111 270 N HA -0.302 4.438 4.740 0.000 0.000 0.197 270 N C 1.906 177.419 175.510 0.004 0.000 1.011 270 N CA 1.894 54.957 53.050 0.022 0.000 0.880 270 N CB -0.574 37.909 38.487 -0.007 0.000 1.031 270 N HN 0.520 nan 8.380 nan 0.000 0.444 271 A N 0.944 123.734 122.820 -0.050 0.000 1.851 271 A HA -0.132 4.188 4.320 0.000 0.000 0.216 271 A C 2.165 179.638 177.584 -0.185 0.000 1.195 271 A CA 1.363 53.300 52.037 -0.165 0.000 0.622 271 A CB -1.172 17.642 19.000 -0.311 0.000 0.831 271 A HN 0.244 nan 8.150 nan 0.000 0.444 272 F N 0.983 120.843 119.950 -0.149 0.000 2.126 272 F HA -0.217 4.310 4.527 0.000 0.000 0.299 272 F C 2.874 178.651 175.800 -0.037 0.000 1.096 272 F CA 1.653 59.523 58.000 -0.217 0.000 1.255 272 F CB -0.312 38.528 39.000 -0.267 0.000 0.997 272 F HN 0.159 nan 8.300 nan 0.000 0.479 273 S N -0.152 115.640 115.700 0.153 0.000 2.370 273 S HA -0.168 4.302 4.470 0.000 0.000 0.226 273 S C 2.206 176.820 174.600 0.023 0.000 1.033 273 S CA 1.386 59.618 58.200 0.053 0.000 1.011 273 S CB -0.615 62.621 63.200 0.060 0.000 0.852 273 S HN 0.149 nan 8.310 nan 0.000 0.457 274 V N 1.837 121.791 119.914 0.067 0.000 2.323 274 V HA -0.083 4.037 4.120 0.000 0.000 0.244 274 V C 2.235 178.375 176.094 0.078 0.000 1.041 274 V CA 1.405 63.761 62.300 0.092 0.000 1.025 274 V CB -0.695 31.151 31.823 0.040 0.000 0.656 274 V HN 0.389 nan 8.190 nan 0.000 0.451 275 L N 0.188 121.429 121.223 0.031 0.000 2.127 275 L HA -0.204 4.136 4.340 0.000 0.000 0.211 275 L C 2.341 179.321 176.870 0.184 0.000 1.089 275 L CA 2.100 56.975 54.840 0.059 0.000 0.757 275 L CB -0.876 41.148 42.059 -0.060 0.000 0.899 275 L HN 0.437 nan 8.230 nan 0.000 0.434 276 Q N -1.159 118.765 119.800 0.207 0.000 1.948 276 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 276 Q C 2.186 178.220 176.000 0.056 0.000 0.992 276 Q CA 2.056 57.945 55.803 0.143 0.000 0.849 276 Q CB -0.290 28.421 28.738 -0.045 0.000 0.918 276 Q HN 0.619 nan 8.270 nan 0.000 0.421 277 H N -0.612 118.532 119.070 0.124 0.000 2.489 277 H HA -0.101 4.455 4.556 0.000 0.000 0.295 277 H C 2.146 177.520 175.328 0.077 0.000 1.082 277 H CA 1.304 57.405 56.048 0.088 0.000 1.295 277 H CB -0.158 29.646 29.762 0.069 0.000 1.380 277 H HN 0.161 nan 8.280 nan 0.000 0.548 278 V N 0.855 120.876 119.914 0.179 0.000 2.323 278 V HA -0.195 3.925 4.120 0.000 0.000 0.244 278 V C 2.719 178.876 176.094 0.106 0.000 1.041 278 V CA 1.206 63.577 62.300 0.118 0.000 1.025 278 V CB -0.491 31.381 31.823 0.082 0.000 0.656 278 V HN 0.242 nan 8.190 nan 0.000 0.451 279 L N 0.042 121.332 121.223 0.112 0.000 2.201 279 L HA 0.221 4.561 4.340 0.000 0.000 0.212 279 L C 1.058 177.994 176.870 0.109 0.000 1.105 279 L CA 1.064 55.961 54.840 0.094 0.000 0.775 279 L CB -0.515 41.600 42.059 0.093 0.000 0.913 279 L HN 0.579 nan 8.230 nan 0.000 0.440 280 G N -0.306 108.574 108.800 0.133 0.000 3.438 280 G HA2 0.137 4.097 3.960 0.000 0.000 0.684 280 G HA3 0.137 4.097 3.960 0.000 0.000 0.684 280 G C -0.500 174.488 174.900 0.147 0.000 1.192 280 G CA -0.522 44.671 45.100 0.156 0.000 1.013 280 G HN 0.253 nan 8.290 nan 0.000 0.530 281 A N 1.874 124.796 122.820 0.170 0.000 3.150 281 A HA 0.922 5.242 4.320 0.000 0.000 0.328 281 A C 1.265 178.930 177.584 0.133 0.000 1.104 281 A CA 0.740 52.859 52.037 0.137 0.000 0.937 281 A CB -0.049 19.026 19.000 0.126 0.000 1.073 281 A HN 2.834 nan 8.150 nan 0.000 0.497 282 G N 2.300 111.178 108.800 0.129 0.000 3.396 282 G HA2 -0.051 3.909 3.960 0.000 0.000 0.682 282 G HA3 -0.051 3.909 3.960 0.000 0.000 0.682 282 G C -1.867 173.106 174.900 0.121 0.000 0.924 282 G CA -0.570 44.599 45.100 0.115 0.000 0.770 282 G HN 0.622 nan 8.290 nan 0.000 0.484 283 P HA -0.072 nan 4.420 nan 0.000 0.271 283 P C 1.076 178.407 177.300 0.051 0.000 1.164 283 P CA 0.345 63.498 63.100 0.090 0.000 0.758 283 P CB 0.351 32.102 31.700 0.086 0.000 0.769 284 L N 0.824 122.062 121.223 0.025 0.000 2.817 284 L HA 0.290 4.630 4.340 0.000 0.000 0.248 284 L C 0.941 177.812 176.870 0.001 0.000 1.133 284 L CA 0.021 54.870 54.840 0.014 0.000 0.935 284 L CB -0.088 41.976 42.059 0.008 0.000 1.266 284 L HN 0.331 nan 8.230 nan 0.000 0.535 285 I N -1.925 118.641 120.570 -0.007 0.000 2.436 285 I HA 0.358 4.528 4.170 0.000 0.000 0.289 285 I C -0.065 176.044 176.117 -0.014 0.000 1.010 285 I CA -0.865 60.426 61.300 -0.015 0.000 1.098 285 I CB 1.659 39.643 38.000 -0.027 0.000 1.266 285 I HN -0.033 nan 8.210 nan 0.000 0.434 286 K N 6.495 126.890 120.400 -0.009 0.000 2.440 286 K HA -0.003 4.317 4.320 0.000 0.000 0.275 286 K C 0.254 176.845 176.600 -0.014 0.000 1.082 286 K CA 0.509 56.791 56.287 -0.007 0.000 1.135 286 K CB 0.167 32.664 32.500 -0.006 0.000 0.864 286 K HN 0.765 nan 8.250 nan 0.000 0.479 287 R N 1.173 121.666 120.500 -0.012 0.000 3.770 287 R HA -0.196 4.145 4.340 0.000 0.000 0.305 287 R C 0.764 177.040 176.300 -0.040 0.000 1.184 287 R CA 0.414 56.502 56.100 -0.019 0.000 0.823 287 R CB -2.347 27.942 30.300 -0.018 0.000 1.285 287 R HN 0.927 nan 8.270 nan 0.000 0.499 288 G N -0.319 108.453 108.800 -0.047 0.000 2.418 288 G HA2 0.081 4.041 3.960 0.000 0.000 0.276 288 G HA3 0.081 4.041 3.960 0.000 0.000 0.276 288 G C 0.748 175.555 174.900 -0.155 0.000 1.442 288 G CA 0.467 45.518 45.100 -0.082 0.000 1.066 288 G HN 0.201 nan 8.290 nan 0.000 0.553 289 S N -2.995 112.575 115.700 -0.218 0.000 2.631 289 S HA 0.217 4.688 4.470 0.000 0.000 0.246 289 S C 0.690 174.963 174.600 -0.545 0.000 1.068 289 S CA 1.108 59.089 58.200 -0.365 0.000 0.995 289 S CB 0.059 63.125 63.200 -0.224 0.000 0.944 289 S HN 1.263 nan 8.310 nan 0.000 0.529 290 S N 0.867 116.378 115.700 -0.315 0.000 3.681 290 S HA -0.107 4.363 4.470 0.000 0.000 0.473 290 S C 0.712 175.210 174.600 -0.170 0.000 0.830 290 S CA 0.429 58.496 58.200 -0.222 0.000 1.355 290 S CB -1.929 61.133 63.200 -0.230 0.000 0.892 290 S HN 0.507 nan 8.310 nan 0.000 0.649 291 V N 0.363 120.215 119.914 -0.104 0.000 2.488 291 V HA -0.100 4.020 4.120 0.000 0.000 0.246 291 V C 2.243 178.327 176.094 -0.017 0.000 1.046 291 V CA 1.927 64.191 62.300 -0.061 0.000 1.053 291 V CB -0.793 31.000 31.823 -0.049 0.000 0.679 291 V HN 0.744 nan 8.190 nan 0.000 0.458 292 T N 0.044 114.593 114.554 -0.008 0.000 3.155 292 T HA -0.044 4.306 4.350 0.000 0.000 0.264 292 T C 0.947 175.675 174.700 0.047 0.000 1.160 292 T CA 1.034 63.145 62.100 0.017 0.000 1.075 292 T CB -0.240 68.637 68.868 0.016 0.000 0.921 292 T HN 0.375 nan 8.240 nan 0.000 0.533 293 S N 1.240 116.973 115.700 0.055 0.000 2.474 293 S HA 0.254 4.724 4.470 0.000 0.000 0.320 293 S C 1.345 176.011 174.600 0.110 0.000 1.067 293 S CA -0.913 57.352 58.200 0.108 0.000 1.127 293 S CB 0.228 63.531 63.200 0.172 0.000 0.971 293 S HN 0.076 nan 8.310 nan 0.000 0.472 294 K N 3.036 123.487 120.400 0.085 0.000 2.001 294 K HA -0.137 4.183 4.320 0.000 0.000 0.214 294 K C 1.812 178.456 176.600 0.073 0.000 1.050 294 K CA 1.141 57.466 56.287 0.063 0.000 0.934 294 K CB -0.693 31.832 32.500 0.043 0.000 0.718 294 K HN 0.585 nan 8.250 nan 0.000 0.443 295 L N 0.719 121.987 121.223 0.074 0.000 1.956 295 L HA -0.246 4.094 4.340 0.000 0.000 0.216 295 L C 2.396 179.349 176.870 0.138 0.000 1.073 295 L CA 1.786 56.654 54.840 0.046 0.000 0.762 295 L CB -1.089 40.984 42.059 0.022 0.000 0.889 295 L HN 0.160 nan 8.230 nan 0.000 0.433 296 Y N 0.438 120.791 120.300 0.088 0.000 1.977 296 Y HA -0.371 4.179 4.550 0.000 0.000 0.264 296 Y C 2.779 178.787 175.900 0.181 0.000 1.167 296 Y CA 2.364 60.573 58.100 0.181 0.000 1.102 296 Y CB -0.863 37.667 38.460 0.117 0.000 0.948 296 Y HN 0.379 nan 8.280 nan 0.000 0.489 297 Q N -0.431 119.575 119.800 0.344 0.000 2.156 297 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 297 Q C 2.499 178.588 176.000 0.148 0.000 0.995 297 Q CA 1.725 57.637 55.803 0.181 0.000 0.877 297 Q CB -1.278 27.508 28.738 0.080 0.000 0.920 297 Q HN 0.683 nan 8.270 nan 0.000 0.416 298 G N 0.137 108.997 108.800 0.100 0.000 2.446 298 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 298 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 298 G C 1.607 176.498 174.900 -0.015 0.000 1.168 298 G CA 1.159 46.273 45.100 0.023 0.000 0.771 298 G HN 0.305 nan 8.290 nan 0.000 0.551 299 V N 1.498 121.391 119.914 -0.034 0.000 2.515 299 V HA -0.062 4.058 4.120 0.000 0.000 0.250 299 V C 3.264 179.203 176.094 -0.259 0.000 1.058 299 V CA 1.731 63.875 62.300 -0.259 0.000 1.064 299 V CB -0.782 30.721 31.823 -0.534 0.000 0.675 299 V HN 0.488 nan 8.190 nan 0.000 0.461 300 A N 0.575 123.487 122.820 0.154 0.000 1.865 300 A HA -0.243 4.077 4.320 0.000 0.000 0.217 300 A C 2.152 179.795 177.584 0.099 0.000 1.191 300 A CA 1.884 54.116 52.037 0.325 0.000 0.623 300 A CB -0.497 18.747 19.000 0.408 0.000 0.826 300 A HN 0.560 nan 8.150 nan 0.000 0.444 301 K N -0.228 120.207 120.400 0.058 0.000 2.589 301 K HA 0.061 4.381 4.320 0.000 0.000 0.195 301 K C 1.448 178.032 176.600 -0.027 0.000 1.040 301 K CA 0.621 56.917 56.287 0.015 0.000 0.950 301 K CB -0.217 32.289 32.500 0.011 0.000 0.781 301 K HN 0.493 nan 8.250 nan 0.000 0.486 302 A N 0.242 123.022 122.820 -0.068 0.000 2.026 302 A HA 0.065 4.385 4.320 0.000 0.000 0.198 302 A C 1.097 178.606 177.584 -0.125 0.000 1.390 302 A CA 0.306 52.282 52.037 -0.101 0.000 0.915 302 A CB 0.574 19.491 19.000 -0.138 0.000 0.974 302 A HN 0.177 nan 8.150 nan 0.000 0.477 303 T N -1.609 112.846 114.554 -0.164 0.000 2.949 303 T HA 0.447 4.797 4.350 0.000 0.000 0.287 303 T C 1.323 175.945 174.700 -0.131 0.000 1.034 303 T CA 0.529 62.510 62.100 -0.199 0.000 1.018 303 T CB 1.589 70.300 68.868 -0.261 0.000 1.135 303 T HN 0.388 nan 8.240 nan 0.000 0.532 304 T N -0.257 114.155 114.554 -0.237 0.000 3.056 304 T HA 0.258 4.608 4.350 0.000 0.000 0.241 304 T C 0.682 175.353 174.700 -0.049 0.000 1.006 304 T CA -0.171 61.849 62.100 -0.133 0.000 1.115 304 T CB 0.038 68.806 68.868 -0.167 0.000 0.939 304 T HN 0.431 nan 8.240 nan 0.000 0.462 305 Q N 2.068 121.810 119.800 -0.097 0.000 2.316 305 Q HA 0.468 4.808 4.340 0.000 0.000 0.215 305 Q C -2.438 173.686 176.000 0.206 0.000 1.020 305 Q CA -2.197 53.662 55.803 0.093 0.000 0.970 305 Q CB -0.157 28.722 28.738 0.234 0.000 1.187 305 Q HN 0.269 nan 8.270 nan 0.000 0.546 306 P HA 0.117 nan 4.420 nan 0.000 0.269 306 P C -0.888 176.553 177.300 0.235 0.000 1.215 306 P CA 0.245 63.425 63.100 0.133 0.000 0.780 306 P CB 0.323 32.064 31.700 0.068 0.000 0.898 307 F N -1.052 118.912 119.950 0.023 0.000 2.978 307 F HA 0.699 5.226 4.527 0.000 0.000 0.324 307 F C -2.255 173.482 175.800 -0.105 0.000 1.157 307 F CA -1.044 56.938 58.000 -0.029 0.000 0.879 307 F CB 1.085 40.066 39.000 -0.031 0.000 1.364 307 F HN 0.195 nan 8.300 nan 0.000 0.465 308 D N 0.611 121.056 120.400 0.076 0.000 2.886 308 D HA 0.707 5.347 4.640 0.000 0.000 0.216 308 D C -1.763 174.576 176.300 0.065 0.000 1.256 308 D CA 0.028 53.916 54.000 -0.186 0.000 0.844 308 D CB 2.278 42.973 40.800 -0.176 0.000 1.669 308 D HN 1.131 nan 8.370 nan 0.000 0.513 309 A N 1.751 124.532 122.820 -0.065 0.000 2.488 309 A HA 0.793 5.113 4.320 0.000 0.000 0.298 309 A C -1.012 176.576 177.584 0.007 0.000 1.044 309 A CA -0.501 51.565 52.037 0.049 0.000 0.693 309 A CB 1.722 20.762 19.000 0.066 0.000 1.272 309 A HN 0.374 nan 8.150 nan 0.000 0.402 310 S N -0.304 115.458 115.700 0.103 0.000 2.685 310 S HA 0.814 5.284 4.470 0.000 0.000 0.282 310 S C -0.344 174.339 174.600 0.138 0.000 1.159 310 S CA -0.053 58.207 58.200 0.100 0.000 0.833 310 S CB 1.829 65.072 63.200 0.072 0.000 1.151 310 S HN 1.816 nan 8.310 nan 0.000 0.485 311 A N 1.333 124.204 122.820 0.085 0.000 2.279 311 A HA 0.637 4.957 4.320 0.000 0.000 0.306 311 A C -0.780 176.796 177.584 -0.012 0.000 1.300 311 A CA -0.220 51.817 52.037 -0.000 0.000 0.925 311 A CB -0.576 18.421 19.000 -0.005 0.000 1.152 311 A HN 0.579 nan 8.150 nan 0.000 0.544 312 F N 3.208 123.024 119.950 -0.223 0.000 2.384 312 F HA 0.562 5.089 4.527 0.000 0.000 0.338 312 F C 0.108 175.745 175.800 -0.271 0.000 1.103 312 F CA -0.342 57.553 58.000 -0.174 0.000 1.157 312 F CB 1.016 39.955 39.000 -0.102 0.000 1.167 312 F HN 0.615 nan 8.300 nan 0.000 0.529 313 N N 4.303 122.445 118.700 -0.930 0.000 2.648 313 N HA 0.452 5.192 4.740 0.000 0.000 0.272 313 N C -2.360 172.768 175.510 -0.637 0.000 1.118 313 N CA -0.433 52.269 53.050 -0.581 0.000 0.973 313 N CB 1.331 39.756 38.487 -0.104 0.000 1.565 313 N HN 0.333 nan 8.380 nan 0.000 0.542 314 V N 2.558 122.110 119.914 -0.603 0.000 2.823 314 V HA 0.646 4.766 4.120 0.000 0.000 0.312 314 V C -0.774 175.062 176.094 -0.431 0.000 1.072 314 V CA -0.930 61.049 62.300 -0.536 0.000 0.937 314 V CB 2.136 33.579 31.823 -0.633 0.000 1.013 314 V HN 0.666 nan 8.190 nan 0.000 0.430 315 N N 2.689 121.150 118.700 -0.399 0.000 2.531 315 N HA 0.478 5.218 4.740 0.000 0.000 0.268 315 N C -1.304 174.099 175.510 -0.179 0.000 1.023 315 N CA -0.261 52.655 53.050 -0.224 0.000 0.896 315 N CB 1.598 40.028 38.487 -0.095 0.000 1.233 315 N HN 0.657 nan 8.380 nan 0.000 0.512 316 Y N 0.053 120.382 120.300 0.049 0.000 2.519 316 Y HA 0.115 4.665 4.550 0.000 0.000 0.324 316 Y C 2.147 178.078 175.900 0.051 0.000 1.214 316 Y CA -0.807 57.325 58.100 0.052 0.000 1.260 316 Y CB 1.135 39.620 38.460 0.042 0.000 1.311 316 Y HN 0.474 nan 8.280 nan 0.000 0.505 317 S N 0.288 116.132 115.700 0.240 0.000 2.377 317 S HA -0.311 4.159 4.470 0.000 0.000 0.224 317 S C 0.840 175.512 174.600 0.119 0.000 1.042 317 S CA 2.163 60.447 58.200 0.141 0.000 1.086 317 S CB -0.800 62.462 63.200 0.104 0.000 0.995 317 S HN 0.844 nan 8.310 nan 0.000 0.428 318 D N -0.097 120.372 120.400 0.114 0.000 2.491 318 D HA 0.579 5.220 4.640 0.000 0.000 0.228 318 D C 0.202 176.597 176.300 0.158 0.000 1.183 318 D CA 0.048 54.113 54.000 0.108 0.000 0.827 318 D CB 0.456 41.300 40.800 0.072 0.000 0.989 318 D HN 0.387 nan 8.370 nan 0.000 0.494 319 S N -2.172 113.649 115.700 0.203 0.000 2.653 319 S HA 0.620 5.091 4.470 0.000 0.000 0.264 319 S C -1.305 173.457 174.600 0.269 0.000 1.070 319 S CA -0.456 57.900 58.200 0.258 0.000 0.885 319 S CB 0.553 63.997 63.200 0.407 0.000 1.157 319 S HN 0.686 nan 8.310 nan 0.000 0.479 320 G N 0.049 109.004 108.800 0.258 0.000 2.608 320 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 320 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 320 G C -2.344 172.637 174.900 0.135 0.000 1.425 320 G CA -0.568 44.609 45.100 0.128 0.000 0.787 320 G HN 0.825 nan 8.290 nan 0.000 0.484 321 L N -0.118 121.119 121.223 0.022 0.000 2.422 321 L HA 0.760 5.100 4.340 0.000 0.000 0.264 321 L C -1.534 175.366 176.870 0.050 0.000 0.984 321 L CA -0.774 54.125 54.840 0.098 0.000 0.819 321 L CB 2.595 44.779 42.059 0.207 0.000 1.330 321 L HN 0.603 nan 8.230 nan 0.000 0.410 322 F N 1.358 121.303 119.950 -0.008 0.000 2.608 322 F HA 0.828 5.355 4.527 0.000 0.000 0.309 322 F C -0.092 175.887 175.800 0.299 0.000 1.103 322 F CA 0.156 58.163 58.000 0.012 0.000 0.954 322 F CB 2.182 41.015 39.000 -0.279 0.000 1.267 322 F HN 0.537 nan 8.300 nan 0.000 0.444 323 G N 3.092 111.593 108.800 -0.499 0.000 2.452 323 G HA2 0.376 4.336 3.960 0.000 0.000 0.224 323 G HA3 0.376 4.336 3.960 0.000 0.000 0.224 323 G C -2.020 172.757 174.900 -0.205 0.000 1.208 323 G CA -0.147 44.861 45.100 -0.154 0.000 0.946 323 G HN 1.068 nan 8.290 nan 0.000 0.481 324 F N -1.083 118.816 119.950 -0.085 0.000 2.588 324 F HA 0.846 5.373 4.527 0.000 0.000 0.310 324 F C -1.189 174.622 175.800 0.018 0.000 1.082 324 F CA -1.717 56.255 58.000 -0.047 0.000 0.929 324 F CB 1.911 40.858 39.000 -0.089 0.000 1.254 324 F HN 0.619 nan 8.300 nan 0.000 0.455 325 Y N 2.098 122.430 120.300 0.053 0.000 2.341 325 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 325 Y C -0.503 175.433 175.900 0.060 0.000 0.965 325 Y CA -0.601 57.471 58.100 -0.047 0.000 1.108 325 Y CB 1.720 40.121 38.460 -0.099 0.000 1.180 325 Y HN 0.999 nan 8.280 nan 0.000 0.458 326 T N 4.379 119.154 114.554 0.369 0.000 2.908 326 T HA 0.743 5.094 4.350 0.000 0.000 0.290 326 T C -1.000 173.804 174.700 0.173 0.000 1.034 326 T CA -0.754 61.506 62.100 0.266 0.000 1.010 326 T CB 1.835 70.801 68.868 0.165 0.000 1.068 326 T HN 0.534 nan 8.240 nan 0.000 0.481 327 I N 2.157 122.763 120.570 0.060 0.000 2.569 327 I HA 0.654 4.824 4.170 0.000 0.000 0.290 327 I C -0.245 175.872 176.117 0.001 0.000 1.088 327 I CA -0.659 60.552 61.300 -0.148 0.000 1.047 327 I CB 2.267 40.097 38.000 -0.282 0.000 1.237 327 I HN 1.090 nan 8.210 nan 0.000 0.421 328 S N 3.838 119.536 115.700 -0.004 0.000 2.636 328 S HA 0.422 4.892 4.470 0.000 0.000 0.266 328 S C -1.286 173.360 174.600 0.076 0.000 1.147 328 S CA -1.139 57.119 58.200 0.097 0.000 0.815 328 S CB 1.508 64.769 63.200 0.101 0.000 1.119 328 S HN 0.576 nan 8.310 nan 0.000 0.470 329 Q N 0.199 120.070 119.800 0.118 0.000 2.454 329 Q HA 0.430 4.770 4.340 0.000 0.000 0.247 329 Q C 1.640 177.629 176.000 -0.018 0.000 1.028 329 Q CA 0.141 55.975 55.803 0.051 0.000 0.910 329 Q CB 0.569 29.337 28.738 0.051 0.000 1.276 329 Q HN 0.882 nan 8.270 nan 0.000 0.489 330 A N 1.856 124.653 122.820 -0.038 0.000 1.883 330 A HA -0.238 4.082 4.320 0.000 0.000 0.217 330 A C 2.115 179.638 177.584 -0.101 0.000 1.186 330 A CA 2.126 54.136 52.037 -0.046 0.000 0.624 330 A CB -1.044 17.940 19.000 -0.025 0.000 0.822 330 A HN 0.873 nan 8.150 nan 0.000 0.444 331 A N -1.067 121.624 122.820 -0.214 0.000 1.902 331 A HA -0.170 4.150 4.320 0.000 0.000 0.217 331 A C 1.734 179.180 177.584 -0.229 0.000 1.181 331 A CA 1.516 53.391 52.037 -0.270 0.000 0.623 331 A CB -0.829 17.927 19.000 -0.406 0.000 0.818 331 A HN 0.664 nan 8.150 nan 0.000 0.443 332 H N -0.353 118.719 119.070 0.003 0.000 2.555 332 H HA 0.434 4.990 4.556 0.000 0.000 0.283 332 H C 1.918 177.227 175.328 -0.032 0.000 1.037 332 H CA 0.369 56.408 56.048 -0.016 0.000 1.169 332 H CB -0.661 29.094 29.762 -0.013 0.000 1.375 332 H HN 0.537 nan 8.280 nan 0.000 0.582 333 A N 0.809 123.645 122.820 0.027 0.000 1.898 333 A HA -0.065 4.255 4.320 0.000 0.000 0.216 333 A C 2.737 180.325 177.584 0.006 0.000 1.181 333 A CA 1.397 53.437 52.037 0.006 0.000 0.620 333 A CB -0.962 18.027 19.000 -0.018 0.000 0.819 333 A HN 0.465 nan 8.150 nan 0.000 0.442 334 G N 0.677 109.486 108.800 0.014 0.000 2.480 334 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 334 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 334 G C 1.451 176.356 174.900 0.007 0.000 1.200 334 G CA 1.241 46.352 45.100 0.018 0.000 0.782 334 G HN 0.784 nan 8.290 nan 0.000 0.554 335 E N 0.262 120.466 120.200 0.006 0.000 2.031 335 E HA -0.124 4.227 4.350 0.000 0.000 0.193 335 E C 2.505 179.051 176.600 -0.089 0.000 0.994 335 E CA 1.470 57.851 56.400 -0.032 0.000 0.800 335 E CB -0.707 28.975 29.700 -0.029 0.000 0.752 335 E HN 0.248 nan 8.360 nan 0.000 0.447 336 V N 1.889 121.737 119.914 -0.110 0.000 2.282 336 V HA -0.280 3.840 4.120 0.000 0.000 0.249 336 V C 2.506 178.518 176.094 -0.138 0.000 1.057 336 V CA 1.928 64.105 62.300 -0.205 0.000 1.032 336 V CB -0.515 31.191 31.823 -0.194 0.000 0.645 336 V HN 0.293 nan 8.190 nan 0.000 0.447 337 I N -0.759 119.788 120.570 -0.037 0.000 2.163 337 I HA -0.226 3.944 4.170 0.000 0.000 0.240 337 I C 2.796 178.916 176.117 0.005 0.000 1.081 337 I CA 1.625 62.959 61.300 0.057 0.000 1.353 337 I CB -0.461 37.599 38.000 0.099 0.000 1.054 337 I HN 0.195 nan 8.210 nan 0.000 0.407 338 R N 0.783 121.277 120.500 -0.009 0.000 2.073 338 R HA -0.117 4.223 4.340 0.000 0.000 0.234 338 R C 2.439 178.686 176.300 -0.088 0.000 1.134 338 R CA 1.472 57.562 56.100 -0.017 0.000 0.952 338 R CB -0.515 29.784 30.300 -0.001 0.000 0.850 338 R HN 0.356 nan 8.270 nan 0.000 0.433 339 A N 1.069 123.817 122.820 -0.120 0.000 2.024 339 A HA -0.139 4.181 4.320 0.000 0.000 0.220 339 A C 2.221 179.670 177.584 -0.225 0.000 1.164 339 A CA 1.765 53.712 52.037 -0.151 0.000 0.643 339 A CB -0.433 18.465 19.000 -0.169 0.000 0.806 339 A HN 0.428 nan 8.150 nan 0.000 0.451 340 A N -1.764 120.851 122.820 -0.342 0.000 2.072 340 A HA 0.153 4.473 4.320 0.000 0.000 0.216 340 A C 2.054 179.195 177.584 -0.738 0.000 1.156 340 A CA 1.267 52.923 52.037 -0.636 0.000 0.701 340 A CB -0.299 18.111 19.000 -0.983 0.000 0.816 340 A HN 0.401 nan 8.150 nan 0.000 0.458 341 M N 0.488 119.848 119.600 -0.400 0.000 2.134 341 M HA -0.048 4.432 4.480 0.000 0.000 0.262 341 M C 1.610 177.871 176.300 -0.064 0.000 1.076 341 M CA 1.133 56.360 55.300 -0.122 0.000 1.143 341 M CB -1.442 31.207 32.600 0.082 0.000 1.346 341 M HN 0.417 nan 8.290 nan 0.000 0.421 342 N N 0.356 119.019 118.700 -0.063 0.000 2.149 342 N HA -0.221 4.519 4.740 0.000 0.000 0.188 342 N C 1.671 177.147 175.510 -0.056 0.000 1.019 342 N CA 1.180 54.209 53.050 -0.034 0.000 0.857 342 N CB -0.576 37.889 38.487 -0.036 0.000 0.997 342 N HN 0.348 nan 8.380 nan 0.000 0.426 343 Q N 0.707 120.440 119.800 -0.112 0.000 2.226 343 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 343 Q C 1.761 177.703 176.000 -0.097 0.000 0.975 343 Q CA 0.884 56.624 55.803 -0.106 0.000 0.866 343 Q CB -0.218 28.432 28.738 -0.147 0.000 0.915 343 Q HN 0.305 nan 8.270 nan 0.000 0.440 344 L N -0.696 120.452 121.223 -0.125 0.000 2.307 344 L HA 0.072 4.412 4.340 0.000 0.000 0.211 344 L C 1.726 178.598 176.870 0.004 0.000 1.099 344 L CA 1.021 55.800 54.840 -0.102 0.000 0.816 344 L CB 0.009 41.920 42.059 -0.247 0.000 0.952 344 L HN 0.031 nan 8.230 nan 0.000 0.455 345 K N -0.805 119.616 120.400 0.035 0.000 2.076 345 K HA 0.034 4.354 4.320 0.000 0.000 0.204 345 K C 2.079 178.700 176.600 0.034 0.000 1.051 345 K CA 1.022 57.350 56.287 0.068 0.000 0.949 345 K CB -0.255 32.289 32.500 0.072 0.000 0.726 345 K HN 0.275 nan 8.250 nan 0.000 0.443 346 A N 1.670 124.497 122.820 0.012 0.000 2.032 346 A HA -0.169 4.151 4.320 0.000 0.000 0.221 346 A C 2.277 179.864 177.584 0.006 0.000 1.165 346 A CA 1.998 54.038 52.037 0.005 0.000 0.645 346 A CB -0.535 18.462 19.000 -0.005 0.000 0.807 346 A HN 0.354 nan 8.150 nan 0.000 0.453 347 A N -0.895 121.929 122.820 0.006 0.000 2.021 347 A HA 0.435 4.755 4.320 0.000 0.000 0.216 347 A C 2.270 179.859 177.584 0.008 0.000 1.163 347 A CA 1.284 53.324 52.037 0.006 0.000 0.676 347 A CB -0.557 18.447 19.000 0.007 0.000 0.818 347 A HN 0.961 nan 8.150 nan 0.000 0.453 348 A N -0.746 122.089 122.820 0.025 0.000 2.119 348 A HA 0.045 4.366 4.320 0.000 0.000 0.216 348 A C 1.272 178.867 177.584 0.019 0.000 1.152 348 A CA 0.530 52.586 52.037 0.031 0.000 0.708 348 A CB -0.158 18.886 19.000 0.074 0.000 0.805 348 A HN 0.570 nan 8.150 nan 0.000 0.460 349 Q N -0.665 119.144 119.800 0.016 0.000 2.923 349 Q HA 0.404 4.744 4.340 0.000 0.000 0.363 349 Q C 0.692 176.694 176.000 0.003 0.000 1.159 349 Q CA -0.037 55.772 55.803 0.010 0.000 1.073 349 Q CB 0.271 29.017 28.738 0.014 0.000 1.364 349 Q HN 0.620 nan 8.270 nan 0.000 0.466 350 G N 0.712 109.511 108.800 -0.002 0.000 2.200 350 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 350 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 350 G C 0.666 175.564 174.900 -0.004 0.000 0.993 350 G CA 0.244 45.341 45.100 -0.005 0.000 0.701 350 G HN 0.655 nan 8.290 nan 0.000 0.524 351 G N -0.730 108.070 108.800 -0.001 0.000 3.318 351 G HA2 0.426 4.386 3.960 0.000 0.000 0.230 351 G HA3 0.426 4.386 3.960 0.000 0.000 0.230 351 G C 0.156 175.056 174.900 0.001 0.000 1.317 351 G CA 0.600 45.700 45.100 0.000 0.000 1.197 351 G HN 0.972 nan 8.290 nan 0.000 0.514 352 V N 0.301 120.213 119.914 -0.003 0.000 2.444 352 V HA 0.356 4.476 4.120 0.000 0.000 0.294 352 V C 0.162 176.254 176.094 -0.003 0.000 1.022 352 V CA -0.741 61.557 62.300 -0.002 0.000 0.850 352 V CB 1.636 33.454 31.823 -0.009 0.000 0.992 352 V HN 0.124 nan 8.190 nan 0.000 0.426 353 T N 2.773 117.327 114.554 0.000 0.000 2.913 353 T HA 0.177 4.527 4.350 0.000 0.000 0.287 353 T C 1.064 175.763 174.700 -0.002 0.000 1.008 353 T CA -0.175 61.924 62.100 -0.001 0.000 1.067 353 T CB 1.645 70.514 68.868 0.001 0.000 0.996 353 T HN 0.834 nan 8.240 nan 0.000 0.513 354 E N 1.018 121.216 120.200 -0.004 0.000 2.338 354 E HA -0.106 4.244 4.350 0.000 0.000 0.197 354 E C 1.888 178.487 176.600 -0.002 0.000 1.007 354 E CA 1.013 57.410 56.400 -0.005 0.000 0.849 354 E CB 0.101 29.797 29.700 -0.006 0.000 0.774 354 E HN 0.742 nan 8.360 nan 0.000 0.506 355 E N -0.323 119.876 120.200 -0.000 0.000 2.170 355 E HA -0.134 4.216 4.350 0.000 0.000 0.191 355 E C 0.911 177.514 176.600 0.006 0.000 0.981 355 E CA 0.881 57.281 56.400 0.001 0.000 0.830 355 E CB 0.158 29.858 29.700 0.001 0.000 0.775 355 E HN 0.218 nan 8.360 nan 0.000 0.470 356 D N 0.388 120.793 120.400 0.008 0.000 2.084 356 D HA -0.149 4.491 4.640 0.000 0.000 0.194 356 D C 2.051 178.363 176.300 0.020 0.000 0.990 356 D CA 1.127 55.137 54.000 0.016 0.000 0.826 356 D CB -0.360 40.451 40.800 0.018 0.000 0.971 356 D HN 0.089 nan 8.370 nan 0.000 0.453 357 V N 1.461 121.383 119.914 0.013 0.000 2.568 357 V HA -0.235 3.885 4.120 0.000 0.000 0.253 357 V C 2.514 178.615 176.094 0.012 0.000 1.072 357 V CA 2.169 64.477 62.300 0.012 0.000 1.084 357 V CB -1.174 30.648 31.823 -0.001 0.000 0.676 357 V HN 0.365 nan 8.190 nan 0.000 0.469 358 T N -2.134 112.425 114.554 0.007 0.000 2.937 358 T HA -0.068 4.282 4.350 0.000 0.000 0.260 358 T C 1.811 176.514 174.700 0.004 0.000 1.051 358 T CA 0.736 62.839 62.100 0.003 0.000 1.141 358 T CB -0.136 68.732 68.868 -0.000 0.000 0.879 358 T HN 0.419 nan 8.240 nan 0.000 0.459 359 K N 1.652 122.056 120.400 0.007 0.000 2.001 359 K HA 0.152 4.472 4.320 0.000 0.000 0.208 359 K C 2.852 179.453 176.600 0.002 0.000 1.048 359 K CA 1.183 57.472 56.287 0.003 0.000 0.932 359 K CB -0.523 31.982 32.500 0.008 0.000 0.715 359 K HN 0.367 nan 8.250 nan 0.000 0.437 360 A N 2.072 124.910 122.820 0.029 0.000 1.948 360 A HA -0.231 4.090 4.320 0.000 0.000 0.220 360 A C 1.846 179.448 177.584 0.031 0.000 1.177 360 A CA 1.695 53.770 52.037 0.063 0.000 0.636 360 A CB -0.399 18.678 19.000 0.128 0.000 0.815 360 A HN 0.233 nan 8.150 nan 0.000 0.449 361 K N -0.384 120.031 120.400 0.026 0.000 2.360 361 K HA -0.098 4.222 4.320 0.000 0.000 0.201 361 K C 1.330 177.923 176.600 -0.012 0.000 1.046 361 K CA 1.127 57.423 56.287 0.016 0.000 0.945 361 K CB -0.131 32.374 32.500 0.008 0.000 0.750 361 K HN 0.507 nan 8.250 nan 0.000 0.464 362 N N 0.912 119.595 118.700 -0.028 0.000 2.258 362 N HA -0.076 4.664 4.740 0.000 0.000 0.183 362 N C 1.731 177.195 175.510 -0.077 0.000 1.029 362 N CA 0.818 53.847 53.050 -0.036 0.000 0.857 362 N CB -0.205 38.265 38.487 -0.027 0.000 1.008 362 N HN 0.201 nan 8.380 nan 0.000 0.433 363 Q N 0.701 120.422 119.800 -0.132 0.000 2.096 363 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 363 Q C 1.976 177.752 176.000 -0.374 0.000 0.993 363 Q CA 1.243 56.897 55.803 -0.248 0.000 0.862 363 Q CB -0.227 28.320 28.738 -0.318 0.000 0.915 363 Q HN 0.160 nan 8.270 nan 0.000 0.416 364 L N 1.333 122.310 121.223 -0.410 0.000 1.989 364 L HA -0.206 4.134 4.340 0.000 0.000 0.211 364 L C 1.853 178.728 176.870 0.008 0.000 1.071 364 L CA 1.929 56.665 54.840 -0.174 0.000 0.749 364 L CB -0.515 41.612 42.059 0.114 0.000 0.890 364 L HN 0.065 nan 8.230 nan 0.000 0.431 365 K N -0.781 119.623 120.400 0.006 0.000 2.103 365 K HA -0.136 4.184 4.320 0.000 0.000 0.207 365 K C 2.001 178.658 176.600 0.094 0.000 1.048 365 K CA 1.311 57.636 56.287 0.063 0.000 0.930 365 K CB -0.338 32.180 32.500 0.030 0.000 0.716 365 K HN 0.478 nan 8.250 nan 0.000 0.444 366 A N 1.096 123.929 122.820 0.021 0.000 1.825 366 A HA -0.165 4.155 4.320 0.000 0.000 0.214 366 A C 2.269 179.869 177.584 0.026 0.000 1.206 366 A CA 2.065 54.110 52.037 0.012 0.000 0.609 366 A CB -1.264 17.721 19.000 -0.025 0.000 0.851 366 A HN 0.222 nan 8.150 nan 0.000 0.445 367 T N -1.102 113.455 114.554 0.006 0.000 2.531 367 T HA -0.321 4.029 4.350 0.000 0.000 0.261 367 T C 1.688 176.433 174.700 0.074 0.000 1.141 367 T CA 2.478 64.601 62.100 0.039 0.000 1.176 367 T CB -0.764 68.144 68.868 0.067 0.000 0.863 367 T HN 0.552 nan 8.240 nan 0.000 0.424 368 Y N 1.681 121.994 120.300 0.022 0.000 2.002 368 Y HA -0.257 4.293 4.550 0.000 0.000 0.268 368 Y C 2.281 178.191 175.900 0.016 0.000 1.177 368 Y CA 1.651 59.767 58.100 0.027 0.000 1.111 368 Y CB -0.874 37.602 38.460 0.027 0.000 0.952 368 Y HN 0.201 nan 8.280 nan 0.000 0.491 369 L N -0.442 120.754 121.223 -0.045 0.000 2.089 369 L HA -0.351 3.989 4.340 0.000 0.000 0.213 369 L C 2.593 179.370 176.870 -0.155 0.000 1.079 369 L CA 2.060 56.818 54.840 -0.137 0.000 0.758 369 L CB -0.501 41.584 42.059 0.044 0.000 0.891 369 L HN 0.480 nan 8.230 nan 0.000 0.433 370 M N -0.981 118.565 119.600 -0.089 0.000 2.098 370 M HA -0.165 4.315 4.480 0.000 0.000 0.262 370 M C 2.582 178.826 176.300 -0.094 0.000 1.072 370 M CA 1.838 57.098 55.300 -0.067 0.000 1.133 370 M CB -0.595 31.986 32.600 -0.030 0.000 1.344 370 M HN 0.368 nan 8.290 nan 0.000 0.414 371 S N 0.915 116.553 115.700 -0.102 0.000 2.462 371 S HA -0.122 4.348 4.470 0.000 0.000 0.251 371 S C 1.381 175.905 174.600 -0.127 0.000 1.018 371 S CA 1.538 59.680 58.200 -0.097 0.000 0.988 371 S CB -1.292 61.857 63.200 -0.084 0.000 0.766 371 S HN 0.497 nan 8.310 nan 0.000 0.504 372 V N -2.123 117.681 119.914 -0.184 0.000 3.342 372 V HA 0.426 4.546 4.120 0.000 0.000 0.322 372 V C 1.431 177.472 176.094 -0.087 0.000 1.370 372 V CA 0.013 62.222 62.300 -0.151 0.000 1.170 372 V CB -0.634 31.054 31.823 -0.225 0.000 1.101 372 V HN 0.378 nan 8.190 nan 0.000 0.442 373 E N 1.879 122.039 120.200 -0.067 0.000 2.086 373 E HA 0.014 4.364 4.350 0.000 0.000 0.190 373 E C 1.097 177.683 176.600 -0.023 0.000 0.975 373 E CA 1.145 57.523 56.400 -0.038 0.000 0.813 373 E CB -0.100 29.582 29.700 -0.029 0.000 0.768 373 E HN 0.798 nan 8.360 nan 0.000 0.457 374 T N -0.996 113.544 114.554 -0.024 0.000 2.919 374 T HA 0.373 4.723 4.350 0.000 0.000 0.302 374 T C 1.232 175.926 174.700 -0.010 0.000 1.031 374 T CA -0.049 62.044 62.100 -0.012 0.000 1.127 374 T CB 1.720 70.580 68.868 -0.013 0.000 0.952 374 T HN 0.081 nan 8.240 nan 0.000 0.540 375 A N 1.792 124.614 122.820 0.002 0.000 1.940 375 A HA -0.254 4.067 4.320 0.000 0.000 0.221 375 A C 2.387 179.976 177.584 0.008 0.000 1.190 375 A CA 2.252 54.295 52.037 0.010 0.000 0.647 375 A CB -1.115 17.897 19.000 0.020 0.000 0.821 375 A HN 0.987 nan 8.150 nan 0.000 0.457 376 Q N -1.069 118.728 119.800 -0.006 0.000 2.046 376 Q HA -0.077 4.264 4.340 0.000 0.000 0.200 376 Q C 2.188 178.169 176.000 -0.032 0.000 0.975 376 Q CA 1.508 57.291 55.803 -0.034 0.000 0.836 376 Q CB -0.558 28.131 28.738 -0.081 0.000 0.896 376 Q HN 0.591 nan 8.270 nan 0.000 0.428 377 G N 1.651 110.430 108.800 -0.035 0.000 2.476 377 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 377 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 377 G C 1.349 176.234 174.900 -0.025 0.000 1.164 377 G CA 1.160 46.237 45.100 -0.038 0.000 0.768 377 G HN 0.420 nan 8.290 nan 0.000 0.560 378 L N 0.103 121.313 121.223 -0.020 0.000 2.027 378 L HA 0.126 4.466 4.340 0.000 0.000 0.206 378 L C 2.503 179.388 176.870 0.026 0.000 1.074 378 L CA 1.761 56.596 54.840 -0.009 0.000 0.745 378 L CB -0.662 41.391 42.059 -0.009 0.000 0.898 378 L HN 0.180 nan 8.230 nan 0.000 0.433 379 L N 0.104 121.359 121.223 0.053 0.000 2.131 379 L HA -0.186 4.154 4.340 0.000 0.000 0.210 379 L C 2.192 179.184 176.870 0.203 0.000 1.092 379 L CA 2.015 56.928 54.840 0.121 0.000 0.759 379 L CB -0.881 41.272 42.059 0.157 0.000 0.903 379 L HN 0.554 nan 8.230 nan 0.000 0.435 380 N N -0.761 118.039 118.700 0.166 0.000 2.207 380 N HA -0.213 4.527 4.740 0.000 0.000 0.182 380 N C 1.849 177.418 175.510 0.099 0.000 1.020 380 N CA 1.162 54.346 53.050 0.224 0.000 0.858 380 N CB -0.102 38.448 38.487 0.104 0.000 0.991 380 N HN 0.341 nan 8.380 nan 0.000 0.427 381 E N 0.784 121.018 120.200 0.056 0.000 2.049 381 E HA -0.141 4.209 4.350 0.000 0.000 0.198 381 E C 1.847 178.470 176.600 0.038 0.000 1.007 381 E CA 1.434 57.868 56.400 0.057 0.000 0.809 381 E CB -0.535 29.191 29.700 0.044 0.000 0.749 381 E HN 0.494 nan 8.360 nan 0.000 0.450 382 I N -0.023 120.560 120.570 0.020 0.000 2.039 382 I HA -0.267 3.903 4.170 0.000 0.000 0.233 382 I C 2.448 178.461 176.117 -0.172 0.000 1.040 382 I CA 1.573 62.871 61.300 -0.004 0.000 1.308 382 I CB -0.989 36.983 38.000 -0.046 0.000 1.035 382 I HN 0.319 nan 8.210 nan 0.000 0.392 383 G N -0.090 108.430 108.800 -0.466 0.000 2.475 383 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 383 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 383 G C 1.728 176.184 174.900 -0.739 0.000 1.125 383 G CA 1.152 45.621 45.100 -1.051 0.000 0.755 383 G HN 0.396 nan 8.290 nan 0.000 0.565 384 S N 0.010 115.495 115.700 -0.359 0.000 2.370 384 S HA -0.121 4.349 4.470 0.000 0.000 0.226 384 S C 2.106 176.669 174.600 -0.062 0.000 1.033 384 S CA 1.556 59.705 58.200 -0.085 0.000 1.011 384 S CB -0.190 63.030 63.200 0.033 0.000 0.852 384 S HN 0.733 nan 8.310 nan 0.000 0.457 385 E N 1.336 121.500 120.200 -0.060 0.000 2.028 385 E HA -0.025 4.325 4.350 0.000 0.000 0.190 385 E C 2.091 178.667 176.600 -0.040 0.000 0.984 385 E CA 0.802 57.187 56.400 -0.025 0.000 0.800 385 E CB -0.351 29.349 29.700 -0.001 0.000 0.758 385 E HN 0.416 nan 8.360 nan 0.000 0.448 386 A N 0.713 123.488 122.820 -0.075 0.000 2.194 386 A HA -0.166 4.154 4.320 0.000 0.000 0.220 386 A C 1.999 179.540 177.584 -0.072 0.000 1.162 386 A CA 1.270 53.264 52.037 -0.073 0.000 0.674 386 A CB -0.432 18.497 19.000 -0.118 0.000 0.789 386 A HN 0.413 nan 8.150 nan 0.000 0.470 387 L N -1.613 119.560 121.223 -0.083 0.000 2.316 387 L HA 0.264 4.604 4.340 0.000 0.000 0.207 387 L C 2.036 178.911 176.870 0.009 0.000 1.070 387 L CA 1.032 55.855 54.840 -0.029 0.000 0.820 387 L CB -0.176 41.879 42.059 -0.007 0.000 0.992 387 L HN 0.308 nan 8.230 nan 0.000 0.466 388 L N -0.776 120.454 121.223 0.012 0.000 2.179 388 L HA 0.019 4.359 4.340 0.000 0.000 0.208 388 L C 0.996 177.880 176.870 0.023 0.000 1.096 388 L CA 1.269 56.127 54.840 0.030 0.000 0.779 388 L CB -0.291 41.790 42.059 0.037 0.000 0.922 388 L HN 0.527 nan 8.230 nan 0.000 0.443 389 S N -2.241 113.466 115.700 0.012 0.000 3.093 389 S HA 0.233 4.703 4.470 0.000 0.000 0.251 389 S C 1.024 175.630 174.600 0.010 0.000 0.905 389 S CA 0.055 58.263 58.200 0.012 0.000 1.124 389 S CB 0.381 63.587 63.200 0.010 0.000 1.124 389 S HN 0.347 nan 8.310 nan 0.000 0.574 390 G N 2.169 110.973 108.800 0.006 0.000 2.468 390 G HA2 -0.296 3.664 3.960 0.000 0.000 0.311 390 G HA3 -0.296 3.664 3.960 0.000 0.000 0.311 390 G C 0.407 175.317 174.900 0.017 0.000 0.942 390 G CA 1.242 46.347 45.100 0.008 0.000 0.893 390 G HN 1.220 nan 8.290 nan 0.000 0.513 391 T N -4.611 109.957 114.554 0.023 0.000 2.718 391 T HA 0.712 5.062 4.350 0.000 0.000 0.267 391 T C -0.491 174.266 174.700 0.095 0.000 0.957 391 T CA -0.286 61.838 62.100 0.040 0.000 1.025 391 T CB 2.430 71.309 68.868 0.017 0.000 1.355 391 T HN 0.672 nan 8.240 nan 0.000 0.572 392 H N 0.121 119.180 119.070 -0.019 0.000 3.139 392 H HA 0.256 4.812 4.556 0.000 0.000 0.322 392 H C -1.162 174.163 175.328 -0.005 0.000 1.345 392 H CA -0.317 55.723 56.048 -0.014 0.000 1.637 392 H CB 0.875 30.626 29.762 -0.020 0.000 1.959 392 H HN 0.714 nan 8.280 nan 0.000 0.586 393 T N 2.657 116.966 114.554 -0.408 0.000 2.940 393 T HA 0.318 4.669 4.350 0.000 0.000 0.309 393 T C 0.557 174.955 174.700 -0.503 0.000 1.056 393 T CA 0.438 62.346 62.100 -0.321 0.000 1.137 393 T CB 0.492 69.233 68.868 -0.211 0.000 0.976 393 T HN 0.611 nan 8.240 nan 0.000 0.547 394 A N 5.577 128.270 122.820 -0.212 0.000 2.327 394 A HA 0.508 4.828 4.320 0.000 0.000 0.283 394 A C -0.869 176.691 177.584 -0.040 0.000 1.127 394 A CA -1.653 50.340 52.037 -0.073 0.000 0.810 394 A CB 0.291 19.305 19.000 0.024 0.000 1.066 394 A HN 0.585 nan 8.150 nan 0.000 0.492 395 P HA -0.197 nan 4.420 nan 0.000 0.223 395 P C 1.352 178.671 177.300 0.031 0.000 1.140 395 P CA 1.804 64.971 63.100 0.112 0.000 0.783 395 P CB 0.261 32.097 31.700 0.228 0.000 0.759 396 S N -0.443 115.264 115.700 0.012 0.000 2.348 396 S HA -0.074 4.396 4.470 0.000 0.000 0.219 396 S C 1.939 176.519 174.600 -0.034 0.000 1.033 396 S CA 1.220 59.419 58.200 -0.002 0.000 0.974 396 S CB -0.958 62.246 63.200 0.006 0.000 0.868 396 S HN -0.055 nan 8.310 nan 0.000 0.459 397 V N 1.893 121.777 119.914 -0.049 0.000 2.295 397 V HA -0.098 4.022 4.120 0.000 0.000 0.246 397 V C 2.527 178.564 176.094 -0.095 0.000 1.049 397 V CA 1.761 64.023 62.300 -0.064 0.000 1.024 397 V CB -1.166 30.616 31.823 -0.069 0.000 0.648 397 V HN 0.504 nan 8.190 nan 0.000 0.447 398 V N 0.658 120.486 119.914 -0.142 0.000 2.324 398 V HA -0.319 3.802 4.120 0.000 0.000 0.250 398 V C 2.634 178.612 176.094 -0.192 0.000 1.060 398 V CA 2.522 64.690 62.300 -0.221 0.000 1.042 398 V CB -0.759 30.814 31.823 -0.415 0.000 0.650 398 V HN 0.524 nan 8.190 nan 0.000 0.450 399 A N -0.945 121.789 122.820 -0.144 0.000 1.940 399 A HA -0.308 4.012 4.320 0.000 0.000 0.219 399 A C 2.044 179.588 177.584 -0.066 0.000 1.176 399 A CA 2.186 54.169 52.037 -0.091 0.000 0.631 399 A CB -0.542 18.433 19.000 -0.042 0.000 0.814 399 A HN 0.748 nan 8.150 nan 0.000 0.446 400 Q N -0.386 119.379 119.800 -0.059 0.000 1.993 400 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 400 Q C 1.875 177.847 176.000 -0.048 0.000 0.984 400 Q CA 1.376 57.152 55.803 -0.045 0.000 0.837 400 Q CB -0.266 28.449 28.738 -0.039 0.000 0.902 400 Q HN 0.405 nan 8.270 nan 0.000 0.423 401 K N 0.736 121.100 120.400 -0.060 0.000 2.228 401 K HA -0.157 4.163 4.320 0.000 0.000 0.205 401 K C 1.902 178.472 176.600 -0.050 0.000 1.045 401 K CA 1.162 57.416 56.287 -0.056 0.000 0.931 401 K CB -0.416 32.042 32.500 -0.069 0.000 0.727 401 K HN 0.356 nan 8.250 nan 0.000 0.458 402 I N 1.570 122.106 120.570 -0.056 0.000 2.130 402 I HA -0.257 3.913 4.170 0.000 0.000 0.234 402 I C 1.574 177.677 176.117 -0.024 0.000 1.067 402 I CA 1.546 62.824 61.300 -0.037 0.000 1.339 402 I CB -0.630 37.346 38.000 -0.039 0.000 1.073 402 I HN 0.107 nan 8.210 nan 0.000 0.405 403 D N 0.584 120.969 120.400 -0.024 0.000 2.384 403 D HA -0.151 4.489 4.640 0.000 0.000 0.222 403 D C 1.850 178.137 176.300 -0.021 0.000 0.976 403 D CA 1.019 55.009 54.000 -0.018 0.000 0.915 403 D CB -0.554 40.236 40.800 -0.016 0.000 0.896 403 D HN 0.358 nan 8.370 nan 0.000 0.523 404 S N -0.406 115.279 115.700 -0.025 0.000 2.561 404 S HA 0.018 4.488 4.470 0.000 0.000 0.225 404 S C 0.832 175.415 174.600 -0.028 0.000 0.977 404 S CA -0.449 57.736 58.200 -0.026 0.000 0.926 404 S CB -0.465 62.719 63.200 -0.027 0.000 0.769 404 S HN 0.085 nan 8.310 nan 0.000 0.533 405 V N 3.745 123.641 119.914 -0.029 0.000 2.521 405 V HA 0.317 4.437 4.120 0.000 0.000 0.286 405 V C 1.007 177.080 176.094 -0.035 0.000 1.034 405 V CA 0.101 62.379 62.300 -0.037 0.000 1.045 405 V CB 0.488 32.290 31.823 -0.035 0.000 0.974 405 V HN 0.668 nan 8.190 nan 0.000 0.480 406 T N 1.179 115.708 114.554 -0.042 0.000 2.927 406 T HA 0.250 4.600 4.350 0.000 0.000 0.281 406 T C 1.380 176.055 174.700 -0.042 0.000 0.998 406 T CA 0.146 62.224 62.100 -0.037 0.000 1.019 406 T CB 1.569 70.416 68.868 -0.035 0.000 1.061 406 T HN 0.571 nan 8.240 nan 0.000 0.518 407 S N 0.792 116.472 115.700 -0.033 0.000 2.387 407 S HA -0.158 4.312 4.470 0.000 0.000 0.230 407 S C 2.233 176.806 174.600 -0.044 0.000 1.035 407 S CA 1.665 59.845 58.200 -0.033 0.000 1.014 407 S CB -1.219 61.967 63.200 -0.023 0.000 0.836 407 S HN 0.943 nan 8.310 nan 0.000 0.466 408 A N 1.896 124.688 122.820 -0.045 0.000 1.835 408 A HA -0.119 4.201 4.320 0.000 0.000 0.215 408 A C 1.917 179.454 177.584 -0.078 0.000 1.199 408 A CA 1.806 53.812 52.037 -0.052 0.000 0.615 408 A CB -1.274 17.700 19.000 -0.044 0.000 0.838 408 A HN 0.610 nan 8.150 nan 0.000 0.444 409 D N -0.158 120.190 120.400 -0.086 0.000 2.248 409 D HA -0.203 4.437 4.640 0.000 0.000 0.189 409 D C 2.065 178.256 176.300 -0.183 0.000 1.011 409 D CA 1.975 55.900 54.000 -0.126 0.000 0.868 409 D CB -0.738 39.994 40.800 -0.113 0.000 0.931 409 D HN 0.223 nan 8.370 nan 0.000 0.449 410 V N 1.086 120.909 119.914 -0.152 0.000 2.220 410 V HA -0.242 3.878 4.120 0.000 0.000 0.246 410 V C 2.763 178.758 176.094 -0.164 0.000 1.049 410 V CA 1.520 63.718 62.300 -0.169 0.000 1.003 410 V CB -0.673 31.094 31.823 -0.094 0.000 0.634 410 V HN 0.063 nan 8.190 nan 0.000 0.444 411 V N 0.714 120.567 119.914 -0.102 0.000 2.688 411 V HA -0.228 3.892 4.120 0.000 0.000 0.256 411 V C 2.258 178.300 176.094 -0.088 0.000 1.084 411 V CA 1.754 64.010 62.300 -0.073 0.000 1.103 411 V CB -1.027 30.770 31.823 -0.043 0.000 0.688 411 V HN 0.558 nan 8.190 nan 0.000 0.480 412 N N 0.989 119.615 118.700 -0.123 0.000 2.062 412 N HA -0.128 4.612 4.740 0.000 0.000 0.191 412 N C 2.071 177.473 175.510 -0.179 0.000 1.042 412 N CA 1.820 54.794 53.050 -0.126 0.000 0.845 412 N CB -0.570 37.836 38.487 -0.135 0.000 1.024 412 N HN 0.461 nan 8.380 nan 0.000 0.424 413 A N 1.418 124.020 122.820 -0.365 0.000 1.903 413 A HA -0.154 4.166 4.320 0.000 0.000 0.219 413 A C 2.407 179.832 177.584 -0.266 0.000 1.191 413 A CA 2.518 54.165 52.037 -0.650 0.000 0.638 413 A CB -1.092 17.088 19.000 -1.367 0.000 0.823 413 A HN 0.376 nan 8.150 nan 0.000 0.451 414 A N -0.624 122.092 122.820 -0.173 0.000 1.927 414 A HA -0.251 4.069 4.320 0.000 0.000 0.220 414 A C 2.151 179.809 177.584 0.123 0.000 1.185 414 A CA 2.116 54.159 52.037 0.010 0.000 0.639 414 A CB -0.455 18.540 19.000 -0.007 0.000 0.820 414 A HN 0.600 nan 8.150 nan 0.000 0.451 415 K N -0.797 119.637 120.400 0.056 0.000 2.031 415 K HA -0.091 4.230 4.320 0.000 0.000 0.205 415 K C 2.164 178.834 176.600 0.116 0.000 1.049 415 K CA 1.284 57.621 56.287 0.083 0.000 0.939 415 K CB -0.194 32.322 32.500 0.027 0.000 0.717 415 K HN 0.468 nan 8.250 nan 0.000 0.438 416 K N 0.464 120.916 120.400 0.087 0.000 2.293 416 K HA -0.212 4.108 4.320 0.000 0.000 0.204 416 K C 1.815 178.521 176.600 0.176 0.000 1.045 416 K CA 1.217 57.569 56.287 0.109 0.000 0.933 416 K CB -0.097 32.480 32.500 0.127 0.000 0.736 416 K HN 0.088 nan 8.250 nan 0.000 0.463 417 F N 0.107 120.140 119.950 0.138 0.000 2.123 417 F HA -0.106 4.421 4.527 0.000 0.000 0.289 417 F C 1.683 177.566 175.800 0.139 0.000 1.099 417 F CA 0.937 59.058 58.000 0.202 0.000 1.234 417 F CB -0.185 39.010 39.000 0.326 0.000 1.034 417 F HN -0.217 nan 8.300 nan 0.000 0.479 418 V N 0.779 120.900 119.914 0.345 0.000 2.594 418 V HA -0.260 3.860 4.120 0.000 0.000 0.253 418 V C 2.409 178.510 176.094 0.013 0.000 1.069 418 V CA 1.779 64.196 62.300 0.194 0.000 1.082 418 V CB -1.565 30.397 31.823 0.232 0.000 0.680 418 V HN 0.575 nan 8.190 nan 0.000 0.469 419 S N 0.850 116.552 115.700 0.003 0.000 2.339 419 S HA 0.158 4.628 4.470 0.000 0.000 0.213 419 S C 1.553 176.099 174.600 -0.090 0.000 1.033 419 S CA 0.451 58.632 58.200 -0.031 0.000 0.950 419 S CB -1.073 62.122 63.200 -0.010 0.000 0.893 419 S HN 0.628 nan 8.310 nan 0.000 0.492 420 G N 1.967 110.700 108.800 -0.111 0.000 2.760 420 G HA2 0.151 4.111 3.960 0.000 0.000 0.236 420 G HA3 0.151 4.111 3.960 0.000 0.000 0.236 420 G C -0.377 174.390 174.900 -0.222 0.000 1.243 420 G CA -0.347 44.649 45.100 -0.172 0.000 0.850 420 G HN 0.638 nan 8.290 nan 0.000 0.595 421 K N 0.404 120.653 120.400 -0.251 0.000 2.298 421 K HA 0.233 4.553 4.320 0.000 0.000 0.280 421 K C 0.255 176.752 176.600 -0.171 0.000 1.032 421 K CA -0.028 56.139 56.287 -0.200 0.000 0.958 421 K CB 0.358 32.750 32.500 -0.180 0.000 0.978 421 K HN 0.437 nan 8.250 nan 0.000 0.472 422 K N 1.167 121.491 120.400 -0.127 0.000 2.211 422 K HA 0.383 4.704 4.320 0.000 0.000 0.237 422 K C -0.856 175.706 176.600 -0.063 0.000 1.002 422 K CA -0.838 55.387 56.287 -0.103 0.000 0.885 422 K CB 1.929 34.311 32.500 -0.196 0.000 1.136 422 K HN 0.431 nan 8.250 nan 0.000 0.448 423 S N 0.693 116.337 115.700 -0.092 0.000 2.599 423 S HA 0.627 5.097 4.470 0.000 0.000 0.294 423 S C -1.202 173.283 174.600 -0.192 0.000 1.094 423 S CA -0.899 57.189 58.200 -0.187 0.000 0.931 423 S CB 1.392 64.451 63.200 -0.235 0.000 1.093 423 S HN 0.585 nan 8.310 nan 0.000 0.488 424 M N 1.932 121.402 119.600 -0.216 0.000 2.365 424 M HA 0.661 5.141 4.480 0.000 0.000 0.287 424 M C -2.231 173.939 176.300 -0.217 0.000 1.154 424 M CA -0.506 54.660 55.300 -0.223 0.000 0.941 424 M CB 1.798 34.283 32.600 -0.191 0.000 1.704 424 M HN 0.830 nan 8.290 nan 0.000 0.479 425 A N 3.037 125.709 122.820 -0.247 0.000 2.393 425 A HA 1.010 5.330 4.320 0.000 0.000 0.306 425 A C -1.424 176.008 177.584 -0.254 0.000 1.050 425 A CA -0.201 51.706 52.037 -0.217 0.000 0.724 425 A CB 1.610 20.493 19.000 -0.194 0.000 1.248 425 A HN 1.116 nan 8.150 nan 0.000 0.424 426 A N 1.004 123.705 122.820 -0.199 0.000 2.569 426 A HA 0.999 5.319 4.320 0.000 0.000 0.290 426 A C -0.401 177.103 177.584 -0.134 0.000 1.136 426 A CA 0.011 51.937 52.037 -0.185 0.000 0.710 426 A CB 1.375 20.262 19.000 -0.187 0.000 1.303 426 A HN 2.487 nan 8.150 nan 0.000 0.413 427 S N -0.918 114.719 115.700 -0.104 0.000 2.556 427 S HA 0.836 5.306 4.470 0.000 0.000 0.280 427 S C -0.225 174.336 174.600 -0.065 0.000 1.141 427 S CA 0.425 58.573 58.200 -0.086 0.000 0.883 427 S CB 0.803 63.937 63.200 -0.110 0.000 1.103 427 S HN 2.930 nan 8.310 nan 0.000 0.453 428 G N 1.373 110.149 108.800 -0.040 0.000 2.293 428 G HA2 0.143 4.103 3.960 0.000 0.000 0.282 428 G HA3 0.143 4.103 3.960 0.000 0.000 0.282 428 G C -1.653 173.261 174.900 0.023 0.000 1.299 428 G CA -0.256 44.852 45.100 0.013 0.000 1.018 428 G HN 0.960 nan 8.290 nan 0.000 0.478 429 D N 1.351 121.779 120.400 0.047 0.000 2.455 429 D HA 0.204 4.844 4.640 0.000 0.000 0.234 429 D C 1.656 177.953 176.300 -0.005 0.000 1.224 429 D CA -0.215 53.798 54.000 0.023 0.000 0.999 429 D CB -0.128 40.688 40.800 0.028 0.000 1.072 429 D HN 0.379 nan 8.370 nan 0.000 0.514 430 L N 2.828 124.034 121.223 -0.028 0.000 2.737 430 L HA 0.050 4.390 4.340 0.000 0.000 0.246 430 L C 2.355 179.195 176.870 -0.052 0.000 1.153 430 L CA -0.028 54.774 54.840 -0.063 0.000 0.920 430 L CB -0.382 41.609 42.059 -0.113 0.000 1.090 430 L HN 0.384 nan 8.230 nan 0.000 0.430 431 G N 0.221 109.008 108.800 -0.022 0.000 2.556 431 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 431 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 431 G C 1.333 176.234 174.900 0.001 0.000 1.156 431 G CA 1.046 46.143 45.100 -0.004 0.000 0.766 431 G HN 0.468 nan 8.290 nan 0.000 0.583 432 S N 0.303 115.996 115.700 -0.012 0.000 2.561 432 S HA 0.277 4.748 4.470 0.000 0.000 0.245 432 S C 0.118 174.713 174.600 -0.008 0.000 1.001 432 S CA -0.314 57.885 58.200 -0.002 0.000 1.002 432 S CB 0.723 63.915 63.200 -0.013 0.000 0.805 432 S HN 0.258 nan 8.310 nan 0.000 0.458 433 T N 5.381 119.912 114.554 -0.037 0.000 2.799 433 T HA 0.384 4.734 4.350 0.000 0.000 0.286 433 T C -2.350 172.303 174.700 -0.079 0.000 0.973 433 T CA -1.290 60.767 62.100 -0.071 0.000 1.035 433 T CB 1.242 70.033 68.868 -0.128 0.000 0.932 433 T HN 0.132 nan 8.240 nan 0.000 0.469 434 P HA 0.399 nan 4.420 nan 0.000 0.281 434 P C -0.863 176.437 177.300 0.001 0.000 1.249 434 P CA -0.627 62.513 63.100 0.068 0.000 0.810 434 P CB 0.678 32.428 31.700 0.084 0.000 1.008 435 F N 0.613 120.553 119.950 -0.017 0.000 2.370 435 F HA 0.127 4.654 4.527 0.000 0.000 0.324 435 F C 2.033 177.814 175.800 -0.032 0.000 1.116 435 F CA -0.484 57.497 58.000 -0.031 0.000 1.123 435 F CB -0.167 38.815 39.000 -0.030 0.000 1.238 435 F HN 0.134 nan 8.300 nan 0.000 0.536 436 L N 1.450 122.744 121.223 0.120 0.000 2.051 436 L HA -0.225 4.115 4.340 0.000 0.000 0.214 436 L C 1.660 178.562 176.870 0.055 0.000 1.076 436 L CA 1.777 56.641 54.840 0.040 0.000 0.758 436 L CB -0.840 41.204 42.059 -0.024 0.000 0.890 436 L HN 0.657 nan 8.230 nan 0.000 0.433 437 D N -0.903 119.539 120.400 0.071 0.000 3.032 437 D HA -0.044 4.596 4.640 0.000 0.000 0.241 437 D C 0.261 176.589 176.300 0.046 0.000 1.196 437 D CA 0.191 54.212 54.000 0.035 0.000 0.927 437 D CB -0.051 40.751 40.800 0.003 0.000 1.129 437 D HN 0.588 nan 8.370 nan 0.000 0.458 438 E N -0.266 119.975 120.200 0.069 0.000 2.614 438 E HA 0.153 4.503 4.350 0.000 0.000 0.192 438 E C 0.289 176.932 176.600 0.070 0.000 0.930 438 E CA -0.169 56.272 56.400 0.069 0.000 1.346 438 E CB 0.777 30.542 29.700 0.107 0.000 1.252 438 E HN 0.248 nan 8.360 nan 0.000 0.647 439 L N 0.000 121.268 121.223 0.075 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.896 54.840 0.093 0.000 0.813 439 L CB 0.000 42.139 42.059 0.133 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502