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 1f1u_1_B DATA FIRST_RESID 3 DATA SEQUENCE NFVPTPSVPA PDIVRCAYME IVVTDLAKSR EFYVDVLGLH VTEEDENTIY DATA SEQUENCE LRSLEEFIHH NLVLRQGPIA AVAAFAYRVK SPAEVDAAEA YYKELGCRTE DATA SEQUENCE RRKEGFTKGI GDSVRVEDPL GFPYEFFYET EHVERLTQRY DLYSAGELVR DATA SEQUENCE LDHFNQVTPD VPRGRAYLED LGFRVSEDIK DSDGVTYAAW MHRKQTVHDT DATA SEQUENCE ALTGGNGPRM HHVAFATHEK HNIIQICDKM GALRISDRIE RGPGRHGVSN DATA SEQUENCE AFYLYILDPD GHRIEIYTQD YYTGDPDNPT ITWDVHDNQR RDWWGNPVVP DATA SEQUENCE SWYTEASLVL DLDGNPQPVI V 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.330 175.510 -0.300 0.000 1.280 3 N CA 0.000 52.867 53.050 -0.304 0.000 0.885 3 N CB 0.000 38.389 38.487 -0.164 0.000 1.341 4 F N 1.031 120.968 119.950 -0.021 0.000 2.459 4 F HA 0.214 4.463 4.527 -0.463 0.000 0.346 4 F C 1.211 176.999 175.800 -0.019 0.000 1.128 4 F CA -0.196 57.797 58.000 -0.012 0.000 1.268 4 F CB 0.685 39.684 39.000 -0.002 0.000 1.161 4 F HN -0.032 nan 8.300 nan 0.000 0.583 5 V N 4.825 124.866 119.914 0.212 0.000 2.637 5 V HA 0.117 3.959 4.120 -0.462 0.000 0.296 5 V C -1.594 174.556 176.094 0.093 0.000 1.046 5 V CA -1.366 60.991 62.300 0.095 0.000 1.066 5 V CB 0.189 32.063 31.823 0.085 0.000 0.968 5 V HN 0.572 nan 8.190 nan 0.000 0.483 6 P HA 0.110 nan 4.420 nan 0.000 0.269 6 P C -0.331 176.946 177.300 -0.038 0.000 1.215 6 P CA -0.191 62.907 63.100 -0.002 0.000 0.780 6 P CB 0.331 32.011 31.700 -0.033 0.000 0.898 7 T N 3.604 118.131 114.554 -0.045 0.000 2.729 7 T HA 0.324 4.397 4.350 -0.462 0.000 0.296 7 T C -2.021 172.606 174.700 -0.122 0.000 0.928 7 T CA -0.848 61.215 62.100 -0.062 0.000 1.045 7 T CB -0.252 68.596 68.868 -0.035 0.000 0.902 7 T HN 0.340 nan 8.240 nan 0.000 0.500 8 P HA 0.117 nan 4.420 nan 0.000 0.269 8 P C 0.857 178.078 177.300 -0.132 0.000 1.215 8 P CA -0.356 62.573 63.100 -0.285 0.000 0.780 8 P CB 0.549 31.856 31.700 -0.655 0.000 0.898 9 S N 0.193 115.833 115.700 -0.101 0.000 2.453 9 S HA -0.001 4.192 4.470 -0.462 0.000 0.231 9 S C 0.798 175.385 174.600 -0.022 0.000 1.005 9 S CA 0.279 58.450 58.200 -0.049 0.000 0.949 9 S CB -0.921 62.254 63.200 -0.042 0.000 0.774 9 S HN 0.347 nan 8.310 nan 0.000 0.510 10 V N -0.454 119.449 119.914 -0.019 0.000 2.743 10 V HA 0.620 4.462 4.120 -0.462 0.000 0.301 10 V C -2.567 173.598 176.094 0.118 0.000 1.057 10 V CA -2.820 59.502 62.300 0.036 0.000 1.006 10 V CB 0.340 32.189 31.823 0.044 0.000 1.024 10 V HN 0.066 nan 8.190 nan 0.000 0.473 11 P HA 0.325 nan 4.420 nan 0.000 0.272 11 P C -0.190 177.138 177.300 0.047 0.000 1.223 11 P CA 0.013 63.153 63.100 0.066 0.000 0.784 11 P CB 0.692 32.391 31.700 -0.002 0.000 0.923 12 A N 4.229 126.973 122.820 -0.127 0.000 2.425 12 A HA 0.407 4.450 4.320 -0.462 0.000 0.242 12 A C -1.903 175.446 177.584 -0.391 0.000 1.077 12 A CA -1.134 50.537 52.037 -0.609 0.000 0.781 12 A CB -1.290 17.333 19.000 -0.629 0.000 1.020 12 A HN 0.458 nan 8.150 nan 0.000 0.494 13 P HA 0.051 nan 4.420 nan 0.000 0.269 13 P C -0.857 176.289 177.300 -0.257 0.000 1.209 13 P CA -0.122 62.800 63.100 -0.297 0.000 0.776 13 P CB 0.524 31.992 31.700 -0.385 0.000 0.876 14 D N 2.875 123.177 120.400 -0.164 0.000 2.374 14 D HA 0.183 4.545 4.640 -0.462 0.000 0.240 14 D C -0.156 176.069 176.300 -0.126 0.000 1.229 14 D CA -0.201 53.712 54.000 -0.145 0.000 0.895 14 D CB -0.405 40.337 40.800 -0.097 0.000 1.046 14 D HN 0.210 nan 8.370 nan 0.000 0.498 15 I N 4.054 124.514 120.570 -0.184 0.000 2.342 15 I HA 0.026 3.918 4.170 -0.462 0.000 0.291 15 I C 1.562 177.581 176.117 -0.164 0.000 1.010 15 I CA -0.711 60.497 61.300 -0.154 0.000 1.308 15 I CB 1.948 39.790 38.000 -0.265 0.000 1.400 15 I HN 0.196 nan 8.210 nan 0.000 0.488 16 V N 6.079 125.945 119.914 -0.080 0.000 2.374 16 V HA 0.067 3.910 4.120 -0.462 0.000 0.241 16 V C 0.613 176.673 176.094 -0.057 0.000 1.034 16 V CA 1.129 63.394 62.300 -0.059 0.000 1.037 16 V CB -0.474 31.341 31.823 -0.013 0.000 0.682 16 V HN 0.941 nan 8.190 nan 0.000 0.463 17 R N -1.321 119.171 120.500 -0.015 0.000 2.774 17 R HA 0.388 4.451 4.340 -0.462 0.000 0.279 17 R C -0.826 175.524 176.300 0.083 0.000 1.022 17 R CA -0.494 55.616 56.100 0.015 0.000 0.855 17 R CB 0.715 31.005 30.300 -0.018 0.000 1.279 17 R HN 0.114 nan 8.270 nan 0.000 0.485 18 C N 0.944 120.228 119.300 -0.027 0.000 2.648 18 C HA 0.654 4.837 4.460 -0.462 0.000 0.419 18 C C 1.201 176.032 174.990 -0.266 0.000 1.352 18 C CA 0.665 59.438 59.018 -0.408 0.000 1.816 18 C CB -0.166 27.040 27.740 -0.890 0.000 2.598 18 C HN 0.865 nan 8.230 nan 0.000 0.598 19 A N 3.900 126.632 122.820 -0.146 0.000 1.975 19 A HA 0.520 4.563 4.320 -0.462 0.000 0.197 19 A C 0.110 177.821 177.584 0.211 0.000 1.537 19 A CA 0.727 52.809 52.037 0.074 0.000 0.972 19 A CB 0.050 19.230 19.000 0.300 0.000 1.019 19 A HN 1.576 nan 8.150 nan 0.000 0.488 20 Y N -3.250 117.123 120.300 0.122 0.000 2.713 20 Y HA 0.741 5.013 4.550 -0.463 0.000 0.335 20 Y C -1.082 174.884 175.900 0.111 0.000 1.222 20 Y CA -1.483 56.695 58.100 0.129 0.000 1.061 20 Y CB 0.805 39.371 38.460 0.176 0.000 1.314 20 Y HN 0.140 nan 8.280 nan 0.000 0.453 21 M N 2.353 122.071 119.600 0.197 0.000 2.464 21 M HA 0.437 4.640 4.480 -0.462 0.000 0.308 21 M C -1.641 174.657 176.300 -0.002 0.000 1.127 21 M CA -0.530 54.672 55.300 -0.163 0.000 0.913 21 M CB 2.267 34.686 32.600 -0.300 0.000 1.689 21 M HN 0.933 nan 8.290 nan 0.000 0.445 22 E N 5.226 125.344 120.200 -0.138 0.000 2.092 22 E HA 0.455 4.528 4.350 -0.462 0.000 0.271 22 E C -1.645 174.812 176.600 -0.239 0.000 0.919 22 E CA -0.414 55.922 56.400 -0.107 0.000 0.760 22 E CB 0.946 30.634 29.700 -0.020 0.000 1.106 22 E HN 0.677 nan 8.360 nan 0.000 0.408 23 I N 4.585 125.000 120.570 -0.258 0.000 2.378 23 I HA 0.257 4.150 4.170 -0.462 0.000 0.291 23 I C -0.393 175.606 176.117 -0.196 0.000 0.992 23 I CA -1.124 59.990 61.300 -0.309 0.000 1.154 23 I CB 1.848 39.613 38.000 -0.392 0.000 1.315 23 I HN 0.275 nan 8.210 nan 0.000 0.448 24 V N 6.923 126.765 119.914 -0.120 0.000 2.465 24 V HA 0.350 4.193 4.120 -0.462 0.000 0.279 24 V C 0.136 176.277 176.094 0.077 0.000 1.045 24 V CA -0.534 61.747 62.300 -0.033 0.000 0.938 24 V CB 1.552 33.365 31.823 -0.015 0.000 0.986 24 V HN 0.548 nan 8.190 nan 0.000 0.467 25 V N 1.826 121.766 119.914 0.043 0.000 2.864 25 V HA 0.604 4.447 4.120 -0.462 0.000 0.314 25 V C 0.835 176.941 176.094 0.020 0.000 1.073 25 V CA 0.162 62.505 62.300 0.071 0.000 0.956 25 V CB 1.575 33.441 31.823 0.072 0.000 1.023 25 V HN 0.858 nan 8.190 nan 0.000 0.435 26 T N -2.090 112.466 114.554 0.004 0.000 3.043 26 T HA 0.090 4.162 4.350 -0.462 0.000 0.263 26 T C 0.452 175.146 174.700 -0.009 0.000 1.094 26 T CA 1.201 63.294 62.100 -0.011 0.000 1.127 26 T CB -0.123 68.729 68.868 -0.026 0.000 0.905 26 T HN 0.828 nan 8.240 nan 0.000 0.490 27 D N 0.336 120.734 120.400 -0.003 0.000 2.358 27 D HA 0.229 4.592 4.640 -0.462 0.000 0.253 27 D C 0.678 176.986 176.300 0.013 0.000 1.288 27 D CA -0.591 53.409 54.000 0.000 0.000 0.950 27 D CB 1.447 42.245 40.800 -0.004 0.000 1.197 27 D HN 0.031 nan 8.370 nan 0.000 0.550 28 L N 4.308 125.535 121.223 0.007 0.000 2.042 28 L HA -0.080 3.983 4.340 -0.462 0.000 0.210 28 L C 2.158 179.044 176.870 0.026 0.000 1.076 28 L CA 2.499 57.345 54.840 0.009 0.000 0.749 28 L CB -0.483 41.569 42.059 -0.011 0.000 0.893 28 L HN 0.488 nan 8.230 nan 0.000 0.432 29 A N -0.785 122.047 122.820 0.020 0.000 1.902 29 A HA -0.283 3.759 4.320 -0.462 0.000 0.217 29 A C 2.466 180.075 177.584 0.041 0.000 1.181 29 A CA 2.041 54.093 52.037 0.025 0.000 0.623 29 A CB -0.624 18.385 19.000 0.015 0.000 0.818 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 K N -0.313 120.110 120.400 0.037 0.000 2.148 30 K HA -0.077 3.965 4.320 -0.462 0.000 0.204 30 K C 2.066 178.718 176.600 0.086 0.000 1.050 30 K CA 1.458 57.771 56.287 0.044 0.000 0.942 30 K CB -0.141 32.369 32.500 0.017 0.000 0.724 30 K HN 0.421 nan 8.250 nan 0.000 0.446 31 S N 0.618 116.383 115.700 0.108 0.000 2.383 31 S HA -0.084 4.108 4.470 -0.462 0.000 0.227 31 S C 1.801 176.590 174.600 0.316 0.000 1.026 31 S CA 0.869 59.206 58.200 0.229 0.000 0.981 31 S CB -0.178 63.157 63.200 0.226 0.000 0.818 31 S HN 0.363 nan 8.310 nan 0.000 0.472 32 R N 1.349 121.953 120.500 0.173 0.000 2.096 32 R HA -0.105 3.957 4.340 -0.462 0.000 0.235 32 R C 2.305 178.677 176.300 0.119 0.000 1.127 32 R CA 1.549 57.730 56.100 0.134 0.000 0.968 32 R CB -0.198 30.137 30.300 0.059 0.000 0.861 32 R HN 0.517 nan 8.270 nan 0.000 0.440 33 E N -0.531 119.730 120.200 0.102 0.000 2.085 33 E HA -0.241 3.832 4.350 -0.462 0.000 0.194 33 E C 1.667 178.311 176.600 0.073 0.000 0.994 33 E CA 1.396 57.837 56.400 0.068 0.000 0.801 33 E CB -0.211 29.526 29.700 0.063 0.000 0.743 33 E HN 0.370 nan 8.360 nan 0.000 0.453 34 F N -0.088 119.828 119.950 -0.056 0.000 2.060 34 F HA -0.186 4.066 4.527 -0.458 0.000 0.295 34 F C 1.727 177.398 175.800 -0.214 0.000 1.120 34 F CA 1.640 59.536 58.000 -0.173 0.000 1.205 34 F CB -0.407 38.428 39.000 -0.276 0.000 0.986 34 F HN 0.056 nan 8.300 nan 0.000 0.470 35 Y N -0.783 119.543 120.300 0.043 0.000 2.314 35 Y HA -0.101 4.171 4.550 -0.463 0.000 0.293 35 Y C 2.253 178.027 175.900 -0.209 0.000 1.129 35 Y CA 1.394 59.418 58.100 -0.126 0.000 1.201 35 Y CB -0.591 37.861 38.460 -0.013 0.000 0.999 35 Y HN -0.064 nan 8.280 nan 0.000 0.541 36 V N -0.942 118.973 119.914 0.001 0.000 2.521 36 V HA -0.105 3.737 4.120 -0.462 0.000 0.239 36 V C 1.505 177.527 176.094 -0.120 0.000 1.053 36 V CA 1.376 63.627 62.300 -0.082 0.000 1.073 36 V CB -0.273 31.524 31.823 -0.043 0.000 0.746 36 V HN 0.204 nan 8.190 nan 0.000 0.476 37 D N 0.336 120.684 120.400 -0.085 0.000 2.162 37 D HA -0.068 4.295 4.640 -0.462 0.000 0.203 37 D C 2.099 178.322 176.300 -0.129 0.000 0.967 37 D CA 1.133 55.081 54.000 -0.087 0.000 0.840 37 D CB 0.054 40.827 40.800 -0.045 0.000 0.972 37 D HN 0.289 nan 8.370 nan 0.000 0.482 38 V N 0.934 120.737 119.914 -0.186 0.000 2.300 38 V HA -0.086 3.756 4.120 -0.462 0.000 0.241 38 V C 2.496 178.403 176.094 -0.312 0.000 1.034 38 V CA 0.938 63.088 62.300 -0.250 0.000 1.021 38 V CB -0.314 31.307 31.823 -0.337 0.000 0.662 38 V HN 0.125 nan 8.190 nan 0.000 0.458 39 L N 0.278 121.249 121.223 -0.420 0.000 2.418 39 L HA 0.264 4.326 4.340 -0.462 0.000 0.218 39 L C 1.796 178.475 176.870 -0.319 0.000 1.125 39 L CA 0.970 55.572 54.840 -0.396 0.000 0.835 39 L CB -0.534 41.224 42.059 -0.502 0.000 0.953 39 L HN 0.624 nan 8.230 nan 0.000 0.454 40 G N 0.744 109.370 108.800 -0.290 0.000 2.143 40 G HA2 -0.275 3.407 3.960 -0.462 0.000 0.248 40 G HA3 -0.275 3.407 3.960 -0.462 0.000 0.248 40 G C 0.241 174.853 174.900 -0.479 0.000 0.991 40 G CA -0.162 44.740 45.100 -0.329 0.000 0.689 40 G HN 0.205 nan 8.290 nan 0.000 0.522 41 L N 1.162 122.151 121.223 -0.389 0.000 2.467 41 L HA 0.295 4.357 4.340 -0.462 0.000 0.270 41 L C 1.014 177.609 176.870 -0.459 0.000 1.205 41 L CA -0.630 53.971 54.840 -0.399 0.000 0.828 41 L CB 0.363 42.265 42.059 -0.262 0.000 1.101 41 L HN 0.205 nan 8.230 nan 0.000 0.479 42 H N 1.828 120.838 119.070 -0.101 0.000 2.620 42 H HA 0.175 4.452 4.556 -0.466 0.000 0.313 42 H C -0.510 174.782 175.328 -0.061 0.000 1.075 42 H CA -0.621 55.383 56.048 -0.072 0.000 1.397 42 H CB 1.304 31.025 29.762 -0.068 0.000 1.446 42 H HN 0.206 nan 8.280 nan 0.000 0.493 43 V N 4.554 124.484 119.914 0.026 0.000 2.439 43 V HA -0.063 3.780 4.120 -0.462 0.000 0.271 43 V C 1.303 177.401 176.094 0.006 0.000 1.040 43 V CA 0.176 62.481 62.300 0.009 0.000 1.002 43 V CB 0.894 32.718 31.823 0.002 0.000 1.000 43 V HN 0.894 nan 8.190 nan 0.000 0.477 44 T N 4.344 118.880 114.554 -0.030 0.000 2.732 44 T HA 0.000 4.073 4.350 -0.462 0.000 0.261 44 T C 0.527 175.176 174.700 -0.085 0.000 1.040 44 T CA 1.349 63.375 62.100 -0.124 0.000 1.145 44 T CB 0.008 68.671 68.868 -0.341 0.000 0.866 44 T HN 0.944 nan 8.240 nan 0.000 0.427 45 E N 0.393 120.588 120.200 -0.007 0.000 2.409 45 E HA 0.487 4.559 4.350 -0.462 0.000 0.280 45 E C -1.779 174.913 176.600 0.153 0.000 1.079 45 E CA -1.088 55.337 56.400 0.041 0.000 0.840 45 E CB 1.559 31.260 29.700 0.001 0.000 1.309 45 E HN 0.411 nan 8.360 nan 0.000 0.447 46 E N 0.832 121.104 120.200 0.119 0.000 2.401 46 E HA 0.501 4.574 4.350 -0.462 0.000 0.280 46 E C -1.630 175.017 176.600 0.079 0.000 1.039 46 E CA -0.810 55.661 56.400 0.120 0.000 0.814 46 E CB 1.853 31.583 29.700 0.050 0.000 1.275 46 E HN 0.594 nan 8.360 nan 0.000 0.448 47 D N -0.117 120.323 120.400 0.067 0.000 2.867 47 D HA 0.156 4.519 4.640 -0.462 0.000 0.308 47 D C 0.348 176.660 176.300 0.019 0.000 1.202 47 D CA -0.595 53.429 54.000 0.040 0.000 1.035 47 D CB 0.165 40.993 40.800 0.047 0.000 1.427 47 D HN 0.509 nan 8.370 nan 0.000 0.570 48 E N -0.887 119.321 120.200 0.013 0.000 2.265 48 E HA -0.063 4.010 4.350 -0.462 0.000 0.196 48 E C 0.608 177.205 176.600 -0.005 0.000 0.996 48 E CA 0.827 57.229 56.400 0.004 0.000 0.832 48 E CB -0.146 29.556 29.700 0.004 0.000 0.756 48 E HN 0.300 nan 8.360 nan 0.000 0.491 49 N N -0.191 118.504 118.700 -0.007 0.000 2.181 49 N HA 0.061 4.523 4.740 -0.462 0.000 0.207 49 N C -0.504 174.974 175.510 -0.053 0.000 1.182 49 N CA 0.406 53.443 53.050 -0.023 0.000 0.893 49 N CB 1.586 40.065 38.487 -0.014 0.000 1.032 49 N HN -0.059 nan 8.380 nan 0.000 0.513 50 T N 0.793 115.311 114.554 -0.060 0.000 2.956 50 T HA 0.558 4.631 4.350 -0.462 0.000 0.312 50 T C -0.575 174.019 174.700 -0.178 0.000 1.151 50 T CA -0.410 61.591 62.100 -0.166 0.000 1.024 50 T CB 2.290 71.060 68.868 -0.162 0.000 1.140 50 T HN -0.128 nan 8.240 nan 0.000 0.473 51 I N 2.274 122.646 120.570 -0.329 0.000 2.533 51 I HA 0.423 4.316 4.170 -0.462 0.000 0.290 51 I C -1.396 174.458 176.117 -0.438 0.000 1.056 51 I CA -0.998 60.162 61.300 -0.232 0.000 1.057 51 I CB 1.841 39.752 38.000 -0.148 0.000 1.240 51 I HN 0.613 nan 8.210 nan 0.000 0.423 52 Y N 6.404 126.617 120.300 -0.146 0.000 2.331 52 Y HA 0.616 4.888 4.550 -0.463 0.000 0.338 52 Y C -0.274 175.542 175.900 -0.140 0.000 0.976 52 Y CA -0.534 57.450 58.100 -0.195 0.000 1.137 52 Y CB 1.235 39.605 38.460 -0.150 0.000 1.172 52 Y HN 0.270 nan 8.280 nan 0.000 0.478 53 L N 5.000 126.208 121.223 -0.024 0.000 2.354 53 L HA 0.762 4.825 4.340 -0.462 0.000 0.269 53 L C -0.453 176.447 176.870 0.051 0.000 1.005 53 L CA -1.119 53.712 54.840 -0.015 0.000 0.819 53 L CB 2.407 44.414 42.059 -0.087 0.000 1.311 53 L HN 0.635 nan 8.230 nan 0.000 0.423 54 R N 0.102 120.633 120.500 0.051 0.000 2.774 54 R HA 0.700 4.763 4.340 -0.462 0.000 0.272 54 R C -0.889 175.477 176.300 0.111 0.000 1.000 54 R CA -0.715 55.437 56.100 0.087 0.000 0.906 54 R CB 1.801 32.122 30.300 0.035 0.000 1.227 54 R HN 0.635 nan 8.270 nan 0.000 0.468 55 S N 1.156 116.939 115.700 0.137 0.000 2.655 55 S HA 0.117 4.310 4.470 -0.462 0.000 0.265 55 S C 1.102 175.758 174.600 0.094 0.000 1.240 55 S CA -0.808 57.468 58.200 0.127 0.000 0.986 55 S CB 0.884 64.202 63.200 0.197 0.000 0.985 55 S HN 0.678 nan 8.310 nan 0.000 0.562 56 L N 0.580 121.833 121.223 0.051 0.000 2.042 56 L HA -0.019 4.044 4.340 -0.462 0.000 0.210 56 L C 1.944 178.781 176.870 -0.055 0.000 1.076 56 L CA 1.882 56.687 54.840 -0.059 0.000 0.749 56 L CB -0.611 41.408 42.059 -0.066 0.000 0.893 56 L HN 0.851 nan 8.230 nan 0.000 0.432 57 E N -0.904 119.299 120.200 0.005 0.000 2.451 57 E HA 0.025 4.097 4.350 -0.462 0.000 0.194 57 E C -0.123 176.517 176.600 0.067 0.000 1.027 57 E CA -0.203 56.220 56.400 0.040 0.000 0.914 57 E CB 0.266 30.011 29.700 0.074 0.000 1.054 57 E HN 0.309 nan 8.360 nan 0.000 0.461 58 E N 0.378 120.598 120.200 0.033 0.000 2.301 58 E HA 0.087 4.160 4.350 -0.462 0.000 0.275 58 E C -0.048 176.553 176.600 0.002 0.000 1.030 58 E CA -0.352 56.047 56.400 -0.002 0.000 0.852 58 E CB 0.476 30.155 29.700 -0.036 0.000 1.060 58 E HN 0.133 nan 8.360 nan 0.000 0.401 59 F N 4.102 124.001 119.950 -0.085 0.000 2.727 59 F HA 0.337 4.586 4.527 -0.464 0.000 0.302 59 F C 0.582 176.287 175.800 -0.159 0.000 1.107 59 F CA -0.665 57.253 58.000 -0.137 0.000 1.277 59 F CB -0.582 38.293 39.000 -0.209 0.000 1.079 59 F HN 0.378 nan 8.300 nan 0.000 0.594 60 I N -0.683 119.323 120.570 -0.941 0.000 3.269 60 I HA 0.109 4.002 4.170 -0.462 0.000 0.287 60 I C 2.126 178.100 176.117 -0.238 0.000 1.152 60 I CA -0.348 60.626 61.300 -0.544 0.000 1.263 60 I CB 0.217 37.923 38.000 -0.490 0.000 1.439 60 I HN 0.118 nan 8.210 nan 0.000 0.637 61 H N 1.746 120.640 119.070 -0.294 0.000 2.387 61 H HA -0.093 4.186 4.556 -0.461 0.000 0.299 61 H C -0.140 175.115 175.328 -0.121 0.000 1.090 61 H CA 1.924 57.849 56.048 -0.205 0.000 1.332 61 H CB 0.161 29.788 29.762 -0.225 0.000 1.386 61 H HN 0.817 nan 8.280 nan 0.000 0.516 62 H N -3.018 116.018 119.070 -0.056 0.000 3.003 62 H HA 0.171 4.449 4.556 -0.463 0.000 0.327 62 H C -0.644 174.679 175.328 -0.009 0.000 1.353 62 H CA -0.603 55.409 56.048 -0.060 0.000 1.142 62 H CB 0.546 30.316 29.762 0.013 0.000 1.864 62 H HN 0.034 nan 8.280 nan 0.000 0.529 63 N N -0.189 118.647 118.700 0.226 0.000 2.273 63 N HA 0.273 4.735 4.740 -0.462 0.000 0.192 63 N C -0.442 175.273 175.510 0.343 0.000 1.132 63 N CA 0.018 53.238 53.050 0.283 0.000 0.887 63 N CB 1.272 39.944 38.487 0.309 0.000 1.048 63 N HN 0.238 nan 8.380 nan 0.000 0.490 64 L N 1.066 122.430 121.223 0.235 0.000 2.445 64 L HA 0.551 4.613 4.340 -0.462 0.000 0.262 64 L C -1.350 175.429 176.870 -0.152 0.000 0.974 64 L CA -0.925 53.960 54.840 0.074 0.000 0.822 64 L CB 2.943 44.990 42.059 -0.021 0.000 1.339 64 L HN -0.235 nan 8.230 nan 0.000 0.409 65 V N 4.062 123.820 119.914 -0.259 0.000 2.444 65 V HA 0.441 4.284 4.120 -0.462 0.000 0.294 65 V C -0.203 175.643 176.094 -0.414 0.000 1.022 65 V CA -0.419 61.559 62.300 -0.537 0.000 0.850 65 V CB 1.967 33.442 31.823 -0.580 0.000 0.992 65 V HN 0.479 nan 8.190 nan 0.000 0.426 66 L N 5.676 126.637 121.223 -0.436 0.000 2.272 66 L HA 0.655 4.717 4.340 -0.462 0.000 0.289 66 L C 0.111 176.815 176.870 -0.277 0.000 1.032 66 L CA -0.348 54.297 54.840 -0.326 0.000 0.810 66 L CB 1.233 43.115 42.059 -0.294 0.000 1.205 66 L HN 0.585 nan 8.230 nan 0.000 0.422 67 R N 3.024 123.405 120.500 -0.198 0.000 2.480 67 R HA 0.301 4.364 4.340 -0.462 0.000 0.306 67 R C -0.606 175.644 176.300 -0.084 0.000 0.958 67 R CA -0.685 55.326 56.100 -0.148 0.000 0.861 67 R CB 1.805 32.024 30.300 -0.135 0.000 1.171 67 R HN 0.610 nan 8.270 nan 0.000 0.445 68 Q N 2.086 121.849 119.800 -0.063 0.000 2.337 68 Q HA 0.413 4.475 4.340 -0.462 0.000 0.270 68 Q C -0.748 175.236 176.000 -0.026 0.000 1.002 68 Q CA 0.598 56.380 55.803 -0.035 0.000 0.888 68 Q CB 1.214 29.936 28.738 -0.027 0.000 1.222 68 Q HN 0.834 nan 8.270 nan 0.000 0.400 69 G N 2.731 111.521 108.800 -0.017 0.000 2.608 69 G HA2 0.358 4.041 3.960 -0.462 0.000 0.291 69 G HA3 0.358 4.041 3.960 -0.462 0.000 0.291 69 G C -2.554 172.340 174.900 -0.010 0.000 1.425 69 G CA -0.781 44.311 45.100 -0.013 0.000 0.787 69 G HN 0.551 nan 8.290 nan 0.000 0.484 70 P HA 0.168 nan 4.420 nan 0.000 0.224 70 P C 0.307 177.598 177.300 -0.014 0.000 1.157 70 P CA 0.696 63.788 63.100 -0.012 0.000 0.799 70 P CB 0.769 32.462 31.700 -0.011 0.000 0.809 71 I N -0.056 120.508 120.570 -0.011 0.000 2.478 71 I HA 0.382 4.275 4.170 -0.462 0.000 0.287 71 I C -0.070 176.049 176.117 0.003 0.000 1.042 71 I CA -1.398 59.895 61.300 -0.013 0.000 1.067 71 I CB 2.102 40.094 38.000 -0.014 0.000 1.233 71 I HN -0.181 nan 8.210 nan 0.000 0.431 72 A N 5.198 128.015 122.820 -0.005 0.000 2.520 72 A HA 0.752 4.795 4.320 -0.462 0.000 0.245 72 A C 0.190 177.843 177.584 0.115 0.000 1.072 72 A CA 0.443 52.510 52.037 0.049 0.000 0.761 72 A CB 0.192 19.127 19.000 -0.109 0.000 1.004 72 A HN 1.014 nan 8.150 nan 0.000 0.499 73 A N 1.639 124.587 122.820 0.213 0.000 2.515 73 A HA 0.570 4.613 4.320 -0.462 0.000 0.292 73 A C -1.221 176.348 177.584 -0.026 0.000 1.065 73 A CA -0.403 51.708 52.037 0.124 0.000 0.641 73 A CB 0.368 19.385 19.000 0.028 0.000 1.306 73 A HN 1.353 nan 8.150 nan 0.000 0.441 74 V N 1.316 121.174 119.914 -0.094 0.000 2.370 74 V HA 0.539 4.381 4.120 -0.462 0.000 0.279 74 V C 1.226 177.227 176.094 -0.155 0.000 1.029 74 V CA 0.449 62.603 62.300 -0.242 0.000 0.870 74 V CB 0.959 32.548 31.823 -0.389 0.000 0.984 74 V HN 1.536 nan 8.190 nan 0.000 0.451 75 A N 4.193 126.909 122.820 -0.173 0.000 2.021 75 A HA 0.704 4.747 4.320 -0.462 0.000 0.216 75 A C 0.986 178.503 177.584 -0.112 0.000 1.163 75 A CA 0.985 52.957 52.037 -0.109 0.000 0.676 75 A CB 0.123 19.070 19.000 -0.089 0.000 0.818 75 A HN 1.330 nan 8.150 nan 0.000 0.453 76 A N -1.443 121.253 122.820 -0.206 0.000 2.582 76 A HA 0.585 4.628 4.320 -0.462 0.000 0.297 76 A C -1.615 175.700 177.584 -0.449 0.000 1.059 76 A CA -0.580 51.343 52.037 -0.189 0.000 0.705 76 A CB 0.284 19.153 19.000 -0.219 0.000 1.279 76 A HN 0.227 nan 8.150 nan 0.000 0.404 77 F N 1.468 121.129 119.950 -0.481 0.000 2.361 77 F HA 0.641 4.890 4.527 -0.463 0.000 0.364 77 F C 0.779 176.080 175.800 -0.831 0.000 1.117 77 F CA -0.217 57.219 58.000 -0.940 0.000 1.071 77 F CB 1.935 40.371 39.000 -0.939 0.000 1.188 77 F HN 0.772 nan 8.300 nan 0.000 0.464 78 A N 4.122 126.538 122.820 -0.672 0.000 2.304 78 A HA 0.749 4.792 4.320 -0.462 0.000 0.323 78 A C -1.616 175.720 177.584 -0.412 0.000 1.195 78 A CA -0.474 51.207 52.037 -0.594 0.000 0.826 78 A CB 0.335 18.655 19.000 -1.132 0.000 1.184 78 A HN 0.647 nan 8.150 nan 0.000 0.496 79 Y N 0.723 120.883 120.300 -0.233 0.000 2.393 79 Y HA 0.553 4.826 4.550 -0.462 0.000 0.341 79 Y C 0.624 176.329 175.900 -0.326 0.000 0.988 79 Y CA -0.460 57.530 58.100 -0.184 0.000 1.078 79 Y CB 1.684 40.039 38.460 -0.176 0.000 1.203 79 Y HN 0.776 nan 8.280 nan 0.000 0.453 80 R N 2.625 122.958 120.500 -0.279 0.000 2.308 80 R HA 0.605 4.667 4.340 -0.462 0.000 0.305 80 R C -0.761 175.406 176.300 -0.221 0.000 1.053 80 R CA -0.561 55.126 56.100 -0.688 0.000 0.957 80 R CB 0.641 30.602 30.300 -0.564 0.000 1.022 80 R HN 0.644 nan 8.270 nan 0.000 0.461 81 V N 1.276 121.096 119.914 -0.156 0.000 3.096 81 V HA 0.367 4.210 4.120 -0.462 0.000 0.319 81 V C 0.939 177.099 176.094 0.110 0.000 1.082 81 V CA -0.684 61.631 62.300 0.026 0.000 1.022 81 V CB 1.817 33.692 31.823 0.086 0.000 1.103 81 V HN 0.882 nan 8.190 nan 0.000 0.455 82 K N 0.381 120.827 120.400 0.076 0.000 2.296 82 K HA 0.122 4.164 4.320 -0.462 0.000 0.200 82 K C 0.614 177.263 176.600 0.083 0.000 1.048 82 K CA 1.111 57.460 56.287 0.104 0.000 0.966 82 K CB 0.077 32.589 32.500 0.021 0.000 0.754 82 K HN 1.095 nan 8.250 nan 0.000 0.466 83 S N -2.440 113.221 115.700 -0.066 0.000 2.611 83 S HA 0.282 4.475 4.470 -0.462 0.000 0.268 83 S C -2.678 171.688 174.600 -0.391 0.000 1.156 83 S CA -1.227 56.663 58.200 -0.517 0.000 0.817 83 S CB 1.663 64.689 63.200 -0.289 0.000 1.122 83 S HN -0.246 nan 8.310 nan 0.000 0.466 84 P HA -0.008 nan 4.420 nan 0.000 0.216 84 P C 1.614 178.895 177.300 -0.032 0.000 1.150 84 P CA 2.266 65.294 63.100 -0.119 0.000 0.837 84 P CB -0.225 31.412 31.700 -0.106 0.000 0.786 85 A N -0.021 122.755 122.820 -0.072 0.000 2.024 85 A HA -0.208 3.834 4.320 -0.462 0.000 0.220 85 A C 2.016 179.595 177.584 -0.009 0.000 1.164 85 A CA 1.483 53.503 52.037 -0.029 0.000 0.643 85 A CB -0.948 18.026 19.000 -0.043 0.000 0.806 85 A HN 0.098 nan 8.150 nan 0.000 0.451 86 E N -0.122 120.069 120.200 -0.016 0.000 2.347 86 E HA -0.051 4.022 4.350 -0.462 0.000 0.196 86 E C 2.040 178.664 176.600 0.039 0.000 1.008 86 E CA 0.872 57.268 56.400 -0.007 0.000 0.852 86 E CB -0.453 29.238 29.700 -0.015 0.000 0.783 86 E HN 0.456 nan 8.360 nan 0.000 0.505 87 V N 1.874 121.847 119.914 0.098 0.000 2.358 87 V HA -0.214 3.629 4.120 -0.462 0.000 0.246 87 V C 1.805 177.976 176.094 0.129 0.000 1.047 87 V CA 1.778 64.175 62.300 0.163 0.000 1.035 87 V CB -0.394 31.560 31.823 0.217 0.000 0.658 87 V HN 0.123 nan 8.190 nan 0.000 0.452 88 D N 0.744 121.199 120.400 0.093 0.000 2.123 88 D HA -0.156 4.206 4.640 -0.462 0.000 0.196 88 D C 2.237 178.578 176.300 0.069 0.000 0.992 88 D CA 1.744 55.793 54.000 0.081 0.000 0.833 88 D CB -0.267 40.566 40.800 0.055 0.000 0.954 88 D HN 0.452 nan 8.370 nan 0.000 0.455 89 A N 1.151 123.993 122.820 0.036 0.000 1.933 89 A HA -0.041 4.002 4.320 -0.462 0.000 0.218 89 A C 2.346 179.941 177.584 0.019 0.000 1.175 89 A CA 2.146 54.193 52.037 0.016 0.000 0.628 89 A CB -0.629 18.352 19.000 -0.032 0.000 0.814 89 A HN 0.242 nan 8.150 nan 0.000 0.444 90 A N -0.279 122.530 122.820 -0.019 0.000 1.877 90 A HA -0.203 3.840 4.320 -0.462 0.000 0.216 90 A C 2.036 179.740 177.584 0.200 0.000 1.186 90 A CA 1.869 53.876 52.037 -0.050 0.000 0.620 90 A CB -0.606 18.270 19.000 -0.207 0.000 0.822 90 A HN 0.670 nan 8.150 nan 0.000 0.443 91 E N -0.198 120.117 120.200 0.191 0.000 2.085 91 E HA -0.156 3.917 4.350 -0.462 0.000 0.194 91 E C 2.118 178.837 176.600 0.199 0.000 0.994 91 E CA 1.184 57.717 56.400 0.222 0.000 0.801 91 E CB -0.271 29.535 29.700 0.176 0.000 0.743 91 E HN 0.539 nan 8.360 nan 0.000 0.453 92 A N 0.062 122.971 122.820 0.148 0.000 1.898 92 A HA -0.192 3.850 4.320 -0.462 0.000 0.216 92 A C 2.035 179.687 177.584 0.113 0.000 1.181 92 A CA 1.414 53.517 52.037 0.110 0.000 0.620 92 A CB -0.918 18.130 19.000 0.080 0.000 0.819 92 A HN 0.567 nan 8.150 nan 0.000 0.442 93 Y N -1.143 119.143 120.300 -0.024 0.000 2.145 93 Y HA -0.264 4.009 4.550 -0.462 0.000 0.286 93 Y C 2.157 177.966 175.900 -0.151 0.000 1.145 93 Y CA 2.201 60.226 58.100 -0.124 0.000 1.148 93 Y CB -0.340 37.983 38.460 -0.228 0.000 0.981 93 Y HN 0.388 nan 8.280 nan 0.000 0.507 94 Y N 0.023 120.451 120.300 0.214 0.000 2.373 94 Y HA -0.103 4.170 4.550 -0.463 0.000 0.293 94 Y C 2.276 178.212 175.900 0.061 0.000 1.129 94 Y CA 1.260 59.452 58.100 0.153 0.000 1.226 94 Y CB -0.183 38.406 38.460 0.214 0.000 1.000 94 Y HN 0.024 nan 8.280 nan 0.000 0.549 95 K N 0.100 120.601 120.400 0.169 0.000 2.103 95 K HA -0.199 3.844 4.320 -0.462 0.000 0.204 95 K C 1.974 178.586 176.600 0.020 0.000 1.052 95 K CA 1.376 57.720 56.287 0.096 0.000 0.945 95 K CB -0.050 32.504 32.500 0.089 0.000 0.722 95 K HN 0.341 nan 8.250 nan 0.000 0.443 96 E N 1.055 121.231 120.200 -0.040 0.000 2.204 96 E HA -0.125 3.947 4.350 -0.462 0.000 0.194 96 E C 1.598 178.125 176.600 -0.122 0.000 0.989 96 E CA 0.534 56.877 56.400 -0.096 0.000 0.824 96 E CB 0.114 29.724 29.700 -0.150 0.000 0.756 96 E HN 0.227 nan 8.360 nan 0.000 0.477 97 L N -0.272 120.861 121.223 -0.149 0.000 2.622 97 L HA 0.076 4.138 4.340 -0.462 0.000 0.233 97 L C 1.418 178.265 176.870 -0.038 0.000 1.156 97 L CA 0.552 55.318 54.840 -0.122 0.000 0.866 97 L CB -0.132 41.842 42.059 -0.142 0.000 0.980 97 L HN 0.434 nan 8.230 nan 0.000 0.448 98 G N -0.722 108.075 108.800 -0.005 0.000 2.143 98 G HA2 -0.265 3.418 3.960 -0.462 0.000 0.248 98 G HA3 -0.265 3.418 3.960 -0.462 0.000 0.248 98 G C 0.210 175.131 174.900 0.035 0.000 0.991 98 G CA 0.033 45.139 45.100 0.010 0.000 0.689 98 G HN 0.347 nan 8.290 nan 0.000 0.522 99 C N 0.184 119.534 119.300 0.084 0.000 2.459 99 C HA 0.649 4.832 4.460 -0.462 0.000 0.374 99 C C 1.322 176.370 174.990 0.097 0.000 1.241 99 C CA -0.866 58.215 59.018 0.105 0.000 2.352 99 C CB 1.006 28.883 27.740 0.227 0.000 2.490 99 C HN 0.645 nan 8.230 nan 0.000 0.583 100 R N 1.520 122.057 120.500 0.062 0.000 2.489 100 R HA 0.349 4.411 4.340 -0.462 0.000 0.287 100 R C 0.076 176.424 176.300 0.080 0.000 1.053 100 R CA 0.560 56.696 56.100 0.060 0.000 1.036 100 R CB 0.444 30.764 30.300 0.034 0.000 0.966 100 R HN 0.973 nan 8.270 nan 0.000 0.432 101 T N 0.477 115.092 114.554 0.101 0.000 2.907 101 T HA 0.393 4.466 4.350 -0.462 0.000 0.292 101 T C -0.818 173.970 174.700 0.146 0.000 1.043 101 T CA -0.945 61.232 62.100 0.128 0.000 1.003 101 T CB 1.968 70.935 68.868 0.165 0.000 1.084 101 T HN 0.673 nan 8.240 nan 0.000 0.483 102 E N 1.023 121.343 120.200 0.200 0.000 2.274 102 E HA 0.490 4.562 4.350 -0.462 0.000 0.269 102 E C -1.184 175.647 176.600 0.385 0.000 0.891 102 E CA -0.801 55.764 56.400 0.275 0.000 0.784 102 E CB 1.828 31.730 29.700 0.338 0.000 1.225 102 E HN 0.688 nan 8.360 nan 0.000 0.412 103 R N 3.436 124.095 120.500 0.266 0.000 2.445 103 R HA 0.460 4.522 4.340 -0.462 0.000 0.308 103 R C -1.034 175.320 176.300 0.090 0.000 0.961 103 R CA -0.448 55.796 56.100 0.240 0.000 0.862 103 R CB 1.073 31.478 30.300 0.175 0.000 1.144 103 R HN 0.427 nan 8.270 nan 0.000 0.447 104 R N 4.166 124.669 120.500 0.004 0.000 2.473 104 R HA 0.207 4.270 4.340 -0.462 0.000 0.303 104 R C 0.149 176.410 176.300 -0.065 0.000 1.002 104 R CA -0.734 55.248 56.100 -0.198 0.000 0.884 104 R CB 1.686 31.567 30.300 -0.698 0.000 1.173 104 R HN 0.659 nan 8.270 nan 0.000 0.464 105 K N 1.107 121.493 120.400 -0.024 0.000 2.211 105 K HA -0.127 3.916 4.320 -0.462 0.000 0.204 105 K C 0.623 177.225 176.600 0.004 0.000 1.047 105 K CA 1.136 57.434 56.287 0.018 0.000 0.935 105 K CB 0.375 32.885 32.500 0.016 0.000 0.728 105 K HN 0.438 nan 8.250 nan 0.000 0.452 106 E N 0.180 120.351 120.200 -0.048 0.000 2.444 106 E HA 0.107 4.180 4.350 -0.462 0.000 0.191 106 E C 0.514 177.073 176.600 -0.068 0.000 1.041 106 E CA 0.115 56.484 56.400 -0.051 0.000 0.883 106 E CB 0.705 30.367 29.700 -0.063 0.000 1.024 106 E HN 0.369 nan 8.360 nan 0.000 0.470 107 G N 0.643 109.398 108.800 -0.075 0.000 2.730 107 G HA2 -0.261 3.422 3.960 -0.462 0.000 0.686 107 G HA3 -0.261 3.422 3.960 -0.462 0.000 0.686 107 G C -0.049 174.769 174.900 -0.136 0.000 1.343 107 G CA -0.522 44.564 45.100 -0.024 0.000 0.826 107 G HN 0.157 nan 8.290 nan 0.000 0.582 108 F N 0.709 120.694 119.950 0.058 0.000 2.622 108 F HA 0.331 4.581 4.527 -0.462 0.000 0.288 108 F C 1.956 177.791 175.800 0.057 0.000 1.120 108 F CA 1.137 59.175 58.000 0.063 0.000 1.423 108 F CB 0.639 39.693 39.000 0.089 0.000 1.127 108 F HN 0.838 nan 8.300 nan 0.000 0.588 109 T N -2.109 112.588 114.554 0.239 0.000 2.907 109 T HA 0.392 4.464 4.350 -0.462 0.000 0.292 109 T C -0.481 174.237 174.700 0.030 0.000 1.043 109 T CA -1.098 61.100 62.100 0.163 0.000 1.003 109 T CB 2.117 71.069 68.868 0.139 0.000 1.084 109 T HN -0.174 nan 8.240 nan 0.000 0.483 110 K N 0.455 120.829 120.400 -0.043 0.000 2.485 110 K HA 0.364 4.406 4.320 -0.462 0.000 0.277 110 K C 1.412 177.601 176.600 -0.685 0.000 0.990 110 K CA 1.367 57.419 56.287 -0.392 0.000 0.994 110 K CB 0.137 32.233 32.500 -0.674 0.000 0.906 110 K HN 1.148 nan 8.250 nan 0.000 0.488 111 G N 1.913 110.282 108.800 -0.718 0.000 2.179 111 G HA2 -0.206 3.477 3.960 -0.462 0.000 0.260 111 G HA3 -0.206 3.477 3.960 -0.462 0.000 0.260 111 G C -0.005 174.607 174.900 -0.481 0.000 0.977 111 G CA -0.173 44.378 45.100 -0.915 0.000 0.641 111 G HN 0.429 nan 8.290 nan 0.000 0.533 112 I N 1.061 121.428 120.570 -0.338 0.000 2.474 112 I HA 0.622 4.514 4.170 -0.462 0.000 0.294 112 I C 1.239 177.296 176.117 -0.101 0.000 1.005 112 I CA -0.141 60.989 61.300 -0.284 0.000 1.113 112 I CB 1.015 38.801 38.000 -0.356 0.000 1.289 112 I HN 0.112 nan 8.210 nan 0.000 0.436 113 G N 3.500 112.299 108.800 -0.001 0.000 2.829 113 G HA2 0.051 3.734 3.960 -0.462 0.000 0.173 113 G HA3 0.051 3.734 3.960 -0.462 0.000 0.173 113 G C -0.385 174.598 174.900 0.139 0.000 1.476 113 G CA -0.124 45.016 45.100 0.066 0.000 1.072 113 G HN 0.560 nan 8.290 nan 0.000 0.577 114 D N 0.057 120.558 120.400 0.169 0.000 2.520 114 D HA 0.274 4.637 4.640 -0.462 0.000 0.243 114 D C -0.268 176.207 176.300 0.291 0.000 1.160 114 D CA 0.567 54.681 54.000 0.189 0.000 0.877 114 D CB 0.167 41.072 40.800 0.175 0.000 1.150 114 D HN 0.097 nan 8.370 nan 0.000 0.494 115 S N 1.941 117.828 115.700 0.312 0.000 2.549 115 S HA 0.499 4.692 4.470 -0.462 0.000 0.280 115 S C -1.071 173.823 174.600 0.491 0.000 1.109 115 S CA -0.831 57.638 58.200 0.448 0.000 0.905 115 S CB 2.145 65.683 63.200 0.564 0.000 1.081 115 S HN 0.349 nan 8.310 nan 0.000 0.477 116 V N 3.184 123.372 119.914 0.456 0.000 2.495 116 V HA 0.615 4.458 4.120 -0.462 0.000 0.298 116 V C -0.858 175.413 176.094 0.295 0.000 1.031 116 V CA -0.574 61.977 62.300 0.418 0.000 0.871 116 V CB 1.397 33.429 31.823 0.350 0.000 0.988 116 V HN 0.861 nan 8.190 nan 0.000 0.432 117 R N 4.115 124.694 120.500 0.132 0.000 2.664 117 R HA 0.832 4.895 4.340 -0.462 0.000 0.286 117 R C -1.110 175.190 176.300 0.001 0.000 0.967 117 R CA -0.569 55.462 56.100 -0.115 0.000 0.933 117 R CB 2.182 32.134 30.300 -0.580 0.000 1.146 117 R HN 0.715 nan 8.270 nan 0.000 0.468 118 V N -1.527 118.367 119.914 -0.033 0.000 3.049 118 V HA 0.455 4.298 4.120 -0.462 0.000 0.309 118 V C -0.859 175.197 176.094 -0.065 0.000 1.148 118 V CA -1.031 61.236 62.300 -0.056 0.000 0.990 118 V CB 2.282 33.952 31.823 -0.255 0.000 1.039 118 V HN 0.741 nan 8.190 nan 0.000 0.430 119 E N 3.521 123.696 120.200 -0.042 0.000 2.044 119 E HA 0.281 4.354 4.350 -0.462 0.000 0.282 119 E C -0.687 175.877 176.600 -0.061 0.000 1.031 119 E CA -0.471 55.893 56.400 -0.059 0.000 0.824 119 E CB 0.936 30.607 29.700 -0.049 0.000 1.076 119 E HN 0.924 nan 8.360 nan 0.000 0.395 120 D N 3.470 123.802 120.400 -0.113 0.000 2.393 120 D HA 0.037 4.400 4.640 -0.462 0.000 0.246 120 D C -1.717 174.494 176.300 -0.149 0.000 1.275 120 D CA -1.869 52.087 54.000 -0.073 0.000 0.979 120 D CB 0.512 41.205 40.800 -0.177 0.000 1.101 120 D HN 0.035 nan 8.370 nan 0.000 0.505 121 P HA 0.011 nan 4.420 nan 0.000 0.225 121 P C 0.760 177.890 177.300 -0.282 0.000 1.148 121 P CA 1.042 63.952 63.100 -0.317 0.000 0.779 121 P CB 0.062 31.470 31.700 -0.488 0.000 0.780 122 L N -3.007 118.054 121.223 -0.270 0.000 2.667 122 L HA 0.379 4.442 4.340 -0.462 0.000 0.232 122 L C 1.359 178.108 176.870 -0.202 0.000 1.138 122 L CA 0.421 55.188 54.840 -0.122 0.000 0.921 122 L CB -0.664 41.452 42.059 0.093 0.000 1.180 122 L HN 0.086 nan 8.230 nan 0.000 0.487 123 G N 0.086 108.738 108.800 -0.247 0.000 2.157 123 G HA2 -0.290 3.392 3.960 -0.462 0.000 0.248 123 G HA3 -0.290 3.392 3.960 -0.462 0.000 0.248 123 G C 0.015 174.637 174.900 -0.464 0.000 0.979 123 G CA -0.331 44.560 45.100 -0.349 0.000 0.650 123 G HN 0.199 nan 8.290 nan 0.000 0.529 124 F N 1.829 121.597 119.950 -0.304 0.000 2.379 124 F HA 0.535 4.785 4.527 -0.462 0.000 0.332 124 F C -1.616 174.048 175.800 -0.228 0.000 1.096 124 F CA -2.412 55.392 58.000 -0.326 0.000 1.105 124 F CB 1.625 40.230 39.000 -0.658 0.000 1.189 124 F HN -0.147 nan 8.300 nan 0.000 0.515 125 P HA 0.115 nan 4.420 nan 0.000 0.288 125 P C -1.421 176.067 177.300 0.313 0.000 1.363 125 P CA -0.040 63.142 63.100 0.136 0.000 0.837 125 P CB 0.245 31.999 31.700 0.090 0.000 0.981 126 Y N 1.415 121.684 120.300 -0.051 0.000 2.387 126 Y HA 0.448 4.721 4.550 -0.462 0.000 0.336 126 Y C 0.853 176.580 175.900 -0.289 0.000 1.067 126 Y CA -1.562 56.459 58.100 -0.131 0.000 1.114 126 Y CB 1.801 40.214 38.460 -0.079 0.000 1.208 126 Y HN 0.399 nan 8.280 nan 0.000 0.458 127 E N 2.796 122.784 120.200 -0.354 0.000 2.222 127 E HA 0.559 4.631 4.350 -0.462 0.000 0.267 127 E C -2.003 174.262 176.600 -0.558 0.000 0.884 127 E CA -0.540 55.671 56.400 -0.315 0.000 0.764 127 E CB 1.129 30.709 29.700 -0.200 0.000 1.169 127 E HN 0.379 nan 8.360 nan 0.000 0.413 128 F N 4.643 124.729 119.950 0.226 0.000 2.493 128 F HA 0.511 4.760 4.527 -0.462 0.000 0.329 128 F C -0.481 175.503 175.800 0.307 0.000 1.126 128 F CA -0.751 57.379 58.000 0.217 0.000 0.937 128 F CB 1.116 40.216 39.000 0.166 0.000 1.146 128 F HN 0.384 nan 8.300 nan 0.000 0.442 129 F N 1.516 121.643 119.950 0.295 0.000 2.662 129 F HA 0.563 4.812 4.527 -0.464 0.000 0.312 129 F C -1.012 174.948 175.800 0.267 0.000 1.113 129 F CA -1.206 56.954 58.000 0.267 0.000 0.951 129 F CB 1.243 40.375 39.000 0.220 0.000 1.344 129 F HN 0.454 nan 8.300 nan 0.000 0.462 130 Y N 0.444 120.875 120.300 0.219 0.000 2.678 130 Y HA 0.452 4.725 4.550 -0.462 0.000 0.274 130 Y C 0.148 176.254 175.900 0.343 0.000 1.114 130 Y CA 0.414 58.584 58.100 0.117 0.000 1.274 130 Y CB 0.135 38.658 38.460 0.104 0.000 1.438 130 Y HN 0.612 nan 8.280 nan 0.000 0.493 131 E N 1.622 121.986 120.200 0.273 0.000 2.344 131 E HA 0.305 4.377 4.350 -0.462 0.000 0.270 131 E C -0.638 176.044 176.600 0.137 0.000 1.021 131 E CA 0.366 56.837 56.400 0.118 0.000 0.887 131 E CB 1.084 30.914 29.700 0.217 0.000 0.997 131 E HN 0.176 nan 8.360 nan 0.000 0.429 132 T N 1.631 116.218 114.554 0.055 0.000 2.932 132 T HA 0.080 4.152 4.350 -0.462 0.000 0.318 132 T C -1.298 173.451 174.700 0.082 0.000 1.265 132 T CA -0.834 61.276 62.100 0.016 0.000 1.036 132 T CB 1.422 70.302 68.868 0.021 0.000 1.209 132 T HN 0.507 nan 8.240 nan 0.000 0.484 133 E N 2.911 123.124 120.200 0.022 0.000 2.366 133 E HA 0.109 4.182 4.350 -0.462 0.000 0.266 133 E C -0.403 176.342 176.600 0.242 0.000 1.015 133 E CA -0.183 56.271 56.400 0.090 0.000 0.906 133 E CB 0.339 30.065 29.700 0.043 0.000 0.979 133 E HN 0.642 nan 8.360 nan 0.000 0.443 134 H N 2.330 121.452 119.070 0.086 0.000 2.582 134 H HA 0.264 4.543 4.556 -0.461 0.000 0.345 134 H C 0.204 175.591 175.328 0.099 0.000 1.104 134 H CA -0.730 55.404 56.048 0.143 0.000 1.390 134 H CB 1.318 31.200 29.762 0.199 0.000 1.461 134 H HN 0.377 nan 8.280 nan 0.000 0.551 135 V N -0.036 119.989 119.914 0.185 0.000 3.155 135 V HA 0.292 4.134 4.120 -0.462 0.000 0.313 135 V C 0.015 176.158 176.094 0.080 0.000 1.162 135 V CA -1.271 61.083 62.300 0.089 0.000 1.048 135 V CB 1.918 33.741 31.823 0.001 0.000 1.092 135 V HN 0.788 nan 8.190 nan 0.000 0.447 136 E N 1.259 121.481 120.200 0.035 0.000 2.415 136 E HA 0.102 4.175 4.350 -0.462 0.000 0.260 136 E C -0.019 176.583 176.600 0.004 0.000 1.016 136 E CA -0.228 56.184 56.400 0.020 0.000 0.924 136 E CB 0.516 30.212 29.700 -0.007 0.000 0.961 136 E HN 0.621 nan 8.360 nan 0.000 0.459 137 R N 5.032 125.547 120.500 0.024 0.000 2.267 137 R HA 0.109 4.171 4.340 -0.462 0.000 0.319 137 R C 0.474 176.749 176.300 -0.041 0.000 1.067 137 R CA -0.217 55.895 56.100 0.021 0.000 0.936 137 R CB 0.381 30.719 30.300 0.063 0.000 1.006 137 R HN 0.656 nan 8.270 nan 0.000 0.452 138 L N 3.964 125.130 121.223 -0.095 0.000 2.653 138 L HA 0.067 4.129 4.340 -0.462 0.000 0.232 138 L C 1.554 178.329 176.870 -0.159 0.000 1.169 138 L CA -0.079 54.663 54.840 -0.163 0.000 0.951 138 L CB 0.005 41.870 42.059 -0.323 0.000 1.181 138 L HN 0.764 nan 8.230 nan 0.000 0.460 139 T N -0.146 114.348 114.554 -0.101 0.000 2.653 139 T HA -0.295 3.778 4.350 -0.462 0.000 0.268 139 T C 1.567 176.100 174.700 -0.278 0.000 1.035 139 T CA 1.683 63.727 62.100 -0.093 0.000 1.154 139 T CB -0.142 68.712 68.868 -0.024 0.000 0.862 139 T HN 0.478 nan 8.240 nan 0.000 0.441 140 Q N -0.131 119.508 119.800 -0.267 0.000 2.220 140 Q HA 0.175 4.238 4.340 -0.462 0.000 0.205 140 Q C 0.274 176.065 176.000 -0.349 0.000 0.865 140 Q CA -0.232 55.329 55.803 -0.402 0.000 0.960 140 Q CB 0.520 29.227 28.738 -0.053 0.000 1.097 140 Q HN 0.098 nan 8.270 nan 0.000 0.493 141 R N 0.569 120.895 120.500 -0.290 0.000 4.164 141 R HA 0.053 4.115 4.340 -0.462 0.000 0.195 141 R C 0.011 176.275 176.300 -0.060 0.000 1.712 141 R CA 0.025 56.053 56.100 -0.121 0.000 1.457 141 R CB -0.554 29.685 30.300 -0.102 0.000 1.387 141 R HN 0.380 nan 8.270 nan 0.000 0.785 142 Y N 0.451 120.796 120.300 0.075 0.000 2.497 142 Y HA -0.188 4.082 4.550 -0.467 0.000 0.292 142 Y C 1.944 177.902 175.900 0.098 0.000 1.137 142 Y CA 1.167 59.313 58.100 0.077 0.000 1.285 142 Y CB 0.000 38.439 38.460 -0.035 0.000 0.991 142 Y HN 0.391 nan 8.280 nan 0.000 0.556 143 D N -0.105 120.414 120.400 0.198 0.000 2.310 143 D HA -0.132 4.231 4.640 -0.462 0.000 0.212 143 D C 1.275 177.658 176.300 0.138 0.000 0.965 143 D CA 1.002 55.086 54.000 0.140 0.000 0.879 143 D CB -0.357 40.498 40.800 0.093 0.000 0.921 143 D HN 0.397 nan 8.370 nan 0.000 0.510 144 L N -1.132 120.183 121.223 0.152 0.000 2.693 144 L HA 0.187 4.249 4.340 -0.462 0.000 0.235 144 L C 0.157 177.161 176.870 0.223 0.000 1.127 144 L CA -0.606 54.330 54.840 0.161 0.000 0.914 144 L CB -0.092 42.039 42.059 0.121 0.000 1.193 144 L HN -0.108 nan 8.230 nan 0.000 0.502 145 Y N 2.607 122.976 120.300 0.115 0.000 2.496 145 Y HA 0.098 4.360 4.550 -0.481 0.000 0.334 145 Y C 1.059 177.025 175.900 0.110 0.000 1.080 145 Y CA -0.756 57.423 58.100 0.132 0.000 1.355 145 Y CB 0.637 39.218 38.460 0.202 0.000 1.193 145 Y HN 0.095 nan 8.280 nan 0.000 0.523 146 S N 3.639 119.325 115.700 -0.023 0.000 2.672 146 S HA 0.560 4.753 4.470 -0.462 0.000 0.276 146 S C 1.114 175.753 174.600 0.064 0.000 1.207 146 S CA -0.462 57.751 58.200 0.022 0.000 1.002 146 S CB 1.590 64.747 63.200 -0.072 0.000 0.998 146 S HN 0.905 nan 8.310 nan 0.000 0.542 147 A N 1.261 124.148 122.820 0.111 0.000 2.076 147 A HA 0.194 4.236 4.320 -0.462 0.000 0.220 147 A C 1.632 179.276 177.584 0.100 0.000 1.160 147 A CA 1.244 53.376 52.037 0.158 0.000 0.653 147 A CB -1.192 17.880 19.000 0.120 0.000 0.801 147 A HN 1.267 nan 8.150 nan 0.000 0.455 148 G N -0.621 108.168 108.800 -0.019 0.000 4.044 148 G HA2 0.387 4.070 3.960 -0.462 0.000 0.297 148 G HA3 0.387 4.070 3.960 -0.462 0.000 0.297 148 G C -0.087 174.708 174.900 -0.174 0.000 1.101 148 G CA -0.080 44.978 45.100 -0.069 0.000 0.884 148 G HN 0.375 nan 8.290 nan 0.000 0.538 149 E N 1.052 121.076 120.200 -0.293 0.000 2.480 149 E HA 0.108 4.181 4.350 -0.462 0.000 0.258 149 E C 0.243 176.638 176.600 -0.341 0.000 0.984 149 E CA 0.081 56.215 56.400 -0.443 0.000 0.930 149 E CB 0.268 29.346 29.700 -1.037 0.000 0.936 149 E HN 0.171 nan 8.360 nan 0.000 0.466 150 L N 5.946 127.001 121.223 -0.281 0.000 2.260 150 L HA 0.143 4.206 4.340 -0.462 0.000 0.289 150 L C 1.177 177.956 176.870 -0.152 0.000 1.057 150 L CA -0.556 54.163 54.840 -0.202 0.000 0.811 150 L CB 0.864 42.749 42.059 -0.290 0.000 1.184 150 L HN 0.625 nan 8.230 nan 0.000 0.429 151 V N 0.909 120.731 119.914 -0.153 0.000 3.307 151 V HA 0.281 4.124 4.120 -0.462 0.000 0.253 151 V C 0.715 176.806 176.094 -0.005 0.000 1.149 151 V CA 0.194 62.402 62.300 -0.154 0.000 1.112 151 V CB 0.037 31.616 31.823 -0.406 0.000 0.777 151 V HN 0.883 nan 8.190 nan 0.000 0.464 152 R N -0.149 120.400 120.500 0.083 0.000 2.594 152 R HA 0.502 4.565 4.340 -0.462 0.000 0.265 152 R C -1.931 174.436 176.300 0.111 0.000 1.070 152 R CA -0.820 55.340 56.100 0.100 0.000 0.909 152 R CB 2.114 32.437 30.300 0.038 0.000 1.243 152 R HN 0.303 nan 8.270 nan 0.000 0.455 153 L N 3.163 124.369 121.223 -0.027 0.000 2.319 153 L HA 0.270 4.333 4.340 -0.462 0.000 0.280 153 L C 0.073 176.773 176.870 -0.284 0.000 1.099 153 L CA 0.814 55.394 54.840 -0.435 0.000 0.828 153 L CB 1.325 43.160 42.059 -0.374 0.000 1.150 153 L HN 0.849 nan 8.230 nan 0.000 0.442 154 D N 2.028 122.241 120.400 -0.312 0.000 2.525 154 D HA 0.107 4.470 4.640 -0.462 0.000 0.248 154 D C -0.262 175.883 176.300 -0.258 0.000 1.000 154 D CA 0.863 54.776 54.000 -0.145 0.000 0.923 154 D CB 0.353 41.255 40.800 0.170 0.000 1.101 154 D HN 0.761 nan 8.370 nan 0.000 0.493 155 H N -3.031 115.781 119.070 -0.430 0.000 2.917 155 H HA 0.281 4.559 4.556 -0.464 0.000 0.299 155 H C -1.460 173.637 175.328 -0.385 0.000 1.418 155 H CA -0.860 54.858 56.048 -0.551 0.000 1.138 155 H CB -0.102 29.235 29.762 -0.709 0.000 1.830 155 H HN -0.137 nan 8.280 nan 0.000 0.514 156 F N 0.429 120.413 119.950 0.056 0.000 2.523 156 F HA 0.461 4.711 4.527 -0.462 0.000 0.329 156 F C 0.507 176.335 175.800 0.046 0.000 1.061 156 F CA -0.951 57.074 58.000 0.041 0.000 0.967 156 F CB 1.390 40.479 39.000 0.148 0.000 1.218 156 F HN 0.535 nan 8.300 nan 0.000 0.480 157 N N 1.223 119.974 118.700 0.085 0.000 2.397 157 N HA 0.243 4.706 4.740 -0.462 0.000 0.291 157 N C -1.780 173.689 175.510 -0.068 0.000 1.065 157 N CA -0.396 52.562 53.050 -0.154 0.000 0.884 157 N CB 1.812 39.947 38.487 -0.586 0.000 1.551 157 N HN 0.722 nan 8.380 nan 0.000 0.487 158 Q N 1.188 120.897 119.800 -0.153 0.000 2.342 158 Q HA 0.550 4.613 4.340 -0.462 0.000 0.267 158 Q C -0.643 175.322 176.000 -0.058 0.000 1.038 158 Q CA -1.012 54.702 55.803 -0.149 0.000 0.832 158 Q CB 2.786 31.117 28.738 -0.679 0.000 1.323 158 Q HN 0.299 nan 8.270 nan 0.000 0.448 159 V N 1.410 121.401 119.914 0.128 0.000 2.427 159 V HA 0.600 4.442 4.120 -0.462 0.000 0.286 159 V C -0.087 176.113 176.094 0.176 0.000 1.034 159 V CA -0.339 62.017 62.300 0.092 0.000 0.893 159 V CB 1.512 33.387 31.823 0.086 0.000 0.982 159 V HN 0.803 nan 8.190 nan 0.000 0.452 160 T N 5.168 119.771 114.554 0.082 0.000 2.894 160 T HA 0.481 4.553 4.350 -0.462 0.000 0.309 160 T C -2.410 172.296 174.700 0.010 0.000 1.208 160 T CA -1.320 60.828 62.100 0.080 0.000 1.016 160 T CB 2.428 71.371 68.868 0.125 0.000 1.192 160 T HN 0.381 nan 8.240 nan 0.000 0.491 161 P HA 0.130 nan 4.420 nan 0.000 0.222 161 P C -0.207 177.063 177.300 -0.051 0.000 1.153 161 P CA 0.711 63.792 63.100 -0.033 0.000 0.798 161 P CB 0.244 31.918 31.700 -0.045 0.000 0.796 162 D N -0.825 119.542 120.400 -0.055 0.000 2.438 162 D HA 0.091 4.454 4.640 -0.462 0.000 0.257 162 D C 1.027 177.293 176.300 -0.057 0.000 1.148 162 D CA -0.460 53.494 54.000 -0.076 0.000 0.902 162 D CB 0.882 41.626 40.800 -0.093 0.000 1.062 162 D HN -0.287 nan 8.370 nan 0.000 0.518 163 V N 4.832 124.707 119.914 -0.065 0.000 2.358 163 V HA -0.086 3.757 4.120 -0.462 0.000 0.246 163 V C -0.841 175.248 176.094 -0.009 0.000 1.047 163 V CA 1.326 63.599 62.300 -0.045 0.000 1.035 163 V CB -1.028 30.761 31.823 -0.057 0.000 0.658 163 V HN 0.468 nan 8.190 nan 0.000 0.452 164 P HA -0.181 nan 4.420 nan 0.000 0.216 164 P C 1.756 179.154 177.300 0.165 0.000 1.150 164 P CA 1.478 64.622 63.100 0.073 0.000 0.837 164 P CB -0.080 31.639 31.700 0.032 0.000 0.786 165 R N -0.283 120.244 120.500 0.044 0.000 2.066 165 R HA -0.074 3.989 4.340 -0.462 0.000 0.232 165 R C 2.365 178.762 176.300 0.161 0.000 1.131 165 R CA 1.947 58.096 56.100 0.081 0.000 0.955 165 R CB -1.259 29.002 30.300 -0.065 0.000 0.851 165 R HN 0.137 nan 8.270 nan 0.000 0.432 166 G N 0.755 109.612 108.800 0.094 0.000 2.418 166 G HA2 -0.315 3.367 3.960 -0.462 0.000 0.217 166 G HA3 -0.315 3.367 3.960 -0.462 0.000 0.217 166 G C 1.513 176.498 174.900 0.141 0.000 1.158 166 G CA 0.762 45.943 45.100 0.134 0.000 0.771 166 G HN 0.344 nan 8.290 nan 0.000 0.545 167 R N 0.574 121.124 120.500 0.082 0.000 2.073 167 R HA -0.001 4.062 4.340 -0.462 0.000 0.234 167 R C 2.822 179.158 176.300 0.059 0.000 1.134 167 R CA 1.597 57.725 56.100 0.046 0.000 0.952 167 R CB -0.428 29.905 30.300 0.055 0.000 0.850 167 R HN 0.281 nan 8.270 nan 0.000 0.433 168 A N 0.101 123.000 122.820 0.132 0.000 1.969 168 A HA -0.200 3.842 4.320 -0.462 0.000 0.218 168 A C 1.985 179.633 177.584 0.106 0.000 1.169 168 A CA 1.249 53.334 52.037 0.080 0.000 0.635 168 A CB -0.796 18.236 19.000 0.054 0.000 0.810 168 A HN 0.674 nan 8.150 nan 0.000 0.445 169 Y N 0.507 120.841 120.300 0.057 0.000 2.145 169 Y HA -0.123 4.149 4.550 -0.462 0.000 0.286 169 Y C 1.767 177.686 175.900 0.032 0.000 1.145 169 Y CA 1.793 59.922 58.100 0.048 0.000 1.148 169 Y CB -0.406 38.078 38.460 0.041 0.000 0.981 169 Y HN 0.181 nan 8.280 nan 0.000 0.507 170 L N 0.071 121.057 121.223 -0.394 0.000 2.156 170 L HA -0.123 3.940 4.340 -0.462 0.000 0.208 170 L C 2.329 179.097 176.870 -0.170 0.000 1.095 170 L CA 1.340 55.861 54.840 -0.532 0.000 0.770 170 L CB -0.466 41.264 42.059 -0.549 0.000 0.914 170 L HN 0.281 nan 8.230 nan 0.000 0.439 171 E N 0.096 120.249 120.200 -0.079 0.000 2.077 171 E HA -0.225 3.848 4.350 -0.462 0.000 0.193 171 E C 1.632 178.214 176.600 -0.031 0.000 0.989 171 E CA 1.260 57.646 56.400 -0.023 0.000 0.800 171 E CB 0.013 29.698 29.700 -0.024 0.000 0.746 171 E HN 0.402 nan 8.360 nan 0.000 0.452 172 D N 0.587 120.969 120.400 -0.030 0.000 2.178 172 D HA -0.117 4.245 4.640 -0.462 0.000 0.201 172 D C 1.732 178.021 176.300 -0.017 0.000 0.980 172 D CA 0.633 54.641 54.000 0.013 0.000 0.842 172 D CB -0.041 40.813 40.800 0.091 0.000 0.948 172 D HN 0.143 nan 8.370 nan 0.000 0.472 173 L N -0.672 120.490 121.223 -0.102 0.000 2.551 173 L HA 0.019 4.081 4.340 -0.462 0.000 0.228 173 L C 1.427 178.217 176.870 -0.134 0.000 1.153 173 L CA 0.833 55.549 54.840 -0.207 0.000 0.851 173 L CB -0.027 41.921 42.059 -0.186 0.000 0.959 173 L HN 0.233 nan 8.230 nan 0.000 0.451 174 G N -1.298 107.458 108.800 -0.074 0.000 2.184 174 G HA2 -0.254 3.428 3.960 -0.462 0.000 0.206 174 G HA3 -0.254 3.428 3.960 -0.462 0.000 0.206 174 G C 0.095 174.888 174.900 -0.178 0.000 0.995 174 G CA -0.563 44.445 45.100 -0.152 0.000 0.651 174 G HN 0.114 nan 8.290 nan 0.000 0.511 175 F N 1.597 121.417 119.950 -0.217 0.000 2.429 175 F HA 0.704 4.953 4.527 -0.463 0.000 0.348 175 F C 1.287 176.956 175.800 -0.217 0.000 1.109 175 F CA -0.147 57.721 58.000 -0.221 0.000 1.232 175 F CB 0.762 39.656 39.000 -0.175 0.000 1.157 175 F HN -0.011 nan 8.300 nan 0.000 0.564 176 R N 0.808 121.209 120.500 -0.165 0.000 2.732 176 R HA 0.649 4.711 4.340 -0.462 0.000 0.278 176 R C -1.400 174.915 176.300 0.024 0.000 0.976 176 R CA -1.080 54.934 56.100 -0.143 0.000 0.963 176 R CB 1.764 31.893 30.300 -0.284 0.000 1.150 176 R HN 0.339 nan 8.270 nan 0.000 0.478 177 V N 2.543 122.522 119.914 0.108 0.000 2.408 177 V HA 0.017 3.860 4.120 -0.462 0.000 0.267 177 V C 1.138 177.384 176.094 0.253 0.000 1.047 177 V CA 0.227 62.642 62.300 0.192 0.000 0.937 177 V CB 1.168 33.080 31.823 0.149 0.000 0.999 177 V HN 1.049 nan 8.190 nan 0.000 0.472 178 S N 3.358 119.250 115.700 0.321 0.000 2.421 178 S HA 0.201 4.393 4.470 -0.462 0.000 0.224 178 S C 0.425 175.153 174.600 0.213 0.000 1.035 178 S CA -0.044 58.298 58.200 0.237 0.000 0.953 178 S CB 0.202 63.466 63.200 0.106 0.000 0.810 178 S HN 0.775 nan 8.310 nan 0.000 0.497 179 E N 0.848 121.198 120.200 0.249 0.000 2.390 179 E HA 0.513 4.585 4.350 -0.462 0.000 0.277 179 E C -2.039 174.791 176.600 0.383 0.000 0.939 179 E CA -0.784 55.766 56.400 0.249 0.000 0.769 179 E CB 1.985 31.746 29.700 0.101 0.000 1.251 179 E HN 0.428 nan 8.360 nan 0.000 0.450 180 D N 0.292 120.921 120.400 0.381 0.000 2.626 180 D HA 0.520 4.882 4.640 -0.462 0.000 0.278 180 D C -0.905 175.650 176.300 0.425 0.000 1.211 180 D CA -0.614 53.649 54.000 0.439 0.000 0.903 180 D CB 0.904 41.883 40.800 0.298 0.000 1.408 180 D HN 0.322 nan 8.370 nan 0.000 0.454 181 I N -0.227 120.583 120.570 0.401 0.000 2.436 181 I HA 0.405 4.297 4.170 -0.462 0.000 0.289 181 I C -0.338 175.953 176.117 0.290 0.000 1.010 181 I CA -0.633 60.861 61.300 0.324 0.000 1.098 181 I CB 1.546 39.718 38.000 0.287 0.000 1.266 181 I HN 0.128 nan 8.210 nan 0.000 0.434 182 K N 3.855 124.383 120.400 0.214 0.000 2.443 182 K HA 0.443 4.486 4.320 -0.462 0.000 0.251 182 K C -1.361 175.302 176.600 0.104 0.000 0.972 182 K CA -0.983 55.447 56.287 0.238 0.000 0.833 182 K CB 2.217 34.829 32.500 0.187 0.000 1.317 182 K HN 0.577 nan 8.250 nan 0.000 0.441 183 D N -0.756 119.758 120.400 0.190 0.000 2.506 183 D HA 0.037 4.400 4.640 -0.462 0.000 0.272 183 D C 0.921 177.284 176.300 0.105 0.000 1.214 183 D CA -0.529 53.511 54.000 0.068 0.000 1.067 183 D CB 0.446 41.338 40.800 0.154 0.000 1.117 183 D HN 0.387 nan 8.370 nan 0.000 0.578 184 S N -1.173 114.585 115.700 0.097 0.000 2.419 184 S HA -0.181 4.012 4.470 -0.462 0.000 0.233 184 S C 0.880 175.533 174.600 0.087 0.000 1.016 184 S CA 0.916 59.169 58.200 0.089 0.000 0.974 184 S CB -0.427 62.826 63.200 0.089 0.000 0.786 184 S HN 0.463 nan 8.310 nan 0.000 0.492 185 D N 1.220 121.682 120.400 0.104 0.000 2.355 185 D HA 0.233 4.596 4.640 -0.462 0.000 0.218 185 D C 1.489 177.844 176.300 0.091 0.000 1.004 185 D CA 0.869 54.923 54.000 0.090 0.000 0.880 185 D CB 0.004 40.858 40.800 0.090 0.000 0.911 185 D HN 0.639 nan 8.370 nan 0.000 0.528 186 G N 0.353 109.218 108.800 0.109 0.000 2.157 186 G HA2 -0.268 3.415 3.960 -0.462 0.000 0.239 186 G HA3 -0.268 3.415 3.960 -0.462 0.000 0.239 186 G C 0.351 175.323 174.900 0.120 0.000 0.982 186 G CA 0.070 45.233 45.100 0.105 0.000 0.650 186 G HN 0.267 nan 8.290 nan 0.000 0.527 187 V N 1.883 121.883 119.914 0.144 0.000 2.508 187 V HA 0.417 4.260 4.120 -0.462 0.000 0.281 187 V C 1.102 177.284 176.094 0.147 0.000 1.041 187 V CA 0.494 62.852 62.300 0.096 0.000 1.016 187 V CB 1.322 33.159 31.823 0.023 0.000 0.984 187 V HN 0.318 nan 8.190 nan 0.000 0.478 188 T N 5.977 120.578 114.554 0.079 0.000 2.779 188 T HA 0.215 4.287 4.350 -0.462 0.000 0.296 188 T C 0.395 175.118 174.700 0.038 0.000 0.938 188 T CA 0.264 62.442 62.100 0.129 0.000 1.119 188 T CB 0.313 69.240 68.868 0.098 0.000 0.891 188 T HN 0.572 nan 8.240 nan 0.000 0.526 189 Y N 1.685 122.023 120.300 0.064 0.000 2.503 189 Y HA 0.524 4.797 4.550 -0.462 0.000 0.277 189 Y C 1.261 177.182 175.900 0.035 0.000 1.102 189 Y CA -0.087 58.041 58.100 0.048 0.000 1.261 189 Y CB 0.505 38.996 38.460 0.052 0.000 1.096 189 Y HN 0.750 nan 8.280 nan 0.000 0.546 190 A N -0.539 122.408 122.820 0.210 0.000 2.612 190 A HA 0.866 4.908 4.320 -0.462 0.000 0.293 190 A C -1.578 176.044 177.584 0.063 0.000 1.075 190 A CA -0.169 51.888 52.037 0.034 0.000 0.680 190 A CB 0.715 19.737 19.000 0.036 0.000 1.279 190 A HN 0.146 nan 8.150 nan 0.000 0.411 191 A N 0.655 123.338 122.820 -0.228 0.000 2.547 191 A HA 0.701 4.743 4.320 -0.462 0.000 0.297 191 A C -1.660 175.755 177.584 -0.281 0.000 1.056 191 A CA -0.295 51.735 52.037 -0.012 0.000 0.688 191 A CB 1.014 20.031 19.000 0.029 0.000 1.282 191 A HN 0.919 nan 8.150 nan 0.000 0.400 192 W N 2.499 123.761 121.300 -0.063 0.000 2.376 192 W HA 0.578 4.961 4.660 -0.462 0.000 0.312 192 W C -0.699 175.835 176.519 0.024 0.000 1.060 192 W CA -0.292 56.967 57.345 -0.144 0.000 1.221 192 W CB 1.780 31.048 29.460 -0.321 0.000 1.281 192 W HN 0.554 nan 8.180 nan 0.000 0.456 193 M N 3.543 123.262 119.600 0.198 0.000 2.395 193 M HA 0.304 4.507 4.480 -0.462 0.000 0.307 193 M C -0.734 175.848 176.300 0.470 0.000 1.091 193 M CA -0.704 54.764 55.300 0.280 0.000 0.919 193 M CB 2.752 35.416 32.600 0.106 0.000 1.662 193 M HN 0.465 nan 8.290 nan 0.000 0.440 194 H N -0.316 118.927 119.070 0.288 0.000 2.895 194 H HA 0.634 4.913 4.556 -0.461 0.000 0.373 194 H C -0.500 174.787 175.328 -0.069 0.000 1.174 194 H CA -1.060 55.087 56.048 0.165 0.000 1.144 194 H CB 1.743 31.549 29.762 0.073 0.000 1.793 194 H HN 0.478 nan 8.280 nan 0.000 0.551 195 R N 1.167 121.531 120.500 -0.227 0.000 2.140 195 R HA 0.093 4.155 4.340 -0.462 0.000 0.200 195 R C 0.446 176.695 176.300 -0.085 0.000 1.069 195 R CA 0.488 56.371 56.100 -0.363 0.000 1.088 195 R CB -0.078 29.897 30.300 -0.541 0.000 1.012 195 R HN 0.806 nan 8.270 nan 0.000 0.500 196 K N 1.136 121.539 120.400 0.005 0.000 2.136 196 K HA 0.080 4.122 4.320 -0.462 0.000 0.237 196 K C 0.137 176.810 176.600 0.121 0.000 1.048 196 K CA -0.098 56.221 56.287 0.053 0.000 0.880 196 K CB 0.361 32.882 32.500 0.035 0.000 1.105 196 K HN -0.098 nan 8.250 nan 0.000 0.507 197 Q N 0.725 120.563 119.800 0.062 0.000 2.244 197 Q HA 0.044 4.107 4.340 -0.462 0.000 0.239 197 Q C -0.268 175.668 176.000 -0.107 0.000 0.890 197 Q CA -0.162 55.627 55.803 -0.023 0.000 0.964 197 Q CB 0.275 29.053 28.738 0.067 0.000 1.076 197 Q HN 0.712 nan 8.270 nan 0.000 0.447 198 T N -5.132 109.356 114.554 -0.110 0.000 2.919 198 T HA 0.284 4.356 4.350 -0.462 0.000 0.282 198 T C 1.308 175.824 174.700 -0.307 0.000 1.020 198 T CA -0.761 61.243 62.100 -0.159 0.000 0.994 198 T CB 1.032 69.893 68.868 -0.012 0.000 1.180 198 T HN -0.127 nan 8.240 nan 0.000 0.566 199 V N 1.397 121.125 119.914 -0.311 0.000 2.324 199 V HA 0.008 3.851 4.120 -0.462 0.000 0.250 199 V C 1.112 177.257 176.094 0.085 0.000 1.060 199 V CA 2.156 64.293 62.300 -0.271 0.000 1.042 199 V CB -1.439 30.240 31.823 -0.239 0.000 0.650 199 V HN 1.112 nan 8.190 nan 0.000 0.450 200 H N -3.216 115.832 119.070 -0.037 0.000 3.068 200 H HA 0.343 4.621 4.556 -0.463 0.000 0.342 200 H C -0.527 174.867 175.328 0.109 0.000 1.284 200 H CA -0.822 55.285 56.048 0.099 0.000 1.181 200 H CB 1.033 30.847 29.762 0.087 0.000 1.898 200 H HN -0.047 nan 8.280 nan 0.000 0.540 201 D N 0.270 120.833 120.400 0.272 0.000 2.379 201 D HA 0.058 4.420 4.640 -0.462 0.000 0.218 201 D C 0.161 176.553 176.300 0.154 0.000 1.006 201 D CA 0.941 55.033 54.000 0.152 0.000 0.893 201 D CB 1.292 42.275 40.800 0.306 0.000 1.019 201 D HN 0.485 nan 8.370 nan 0.000 0.503 202 T N -0.635 114.084 114.554 0.275 0.000 2.843 202 T HA 0.649 4.721 4.350 -0.462 0.000 0.302 202 T C -1.884 172.864 174.700 0.079 0.000 1.232 202 T CA -0.563 61.651 62.100 0.189 0.000 1.009 202 T CB 2.036 71.014 68.868 0.183 0.000 1.254 202 T HN -0.024 nan 8.240 nan 0.000 0.504 203 A N 2.202 124.967 122.820 -0.092 0.000 2.498 203 A HA 0.845 4.888 4.320 -0.462 0.000 0.298 203 A C -1.674 175.649 177.584 -0.434 0.000 1.075 203 A CA -0.653 51.106 52.037 -0.463 0.000 0.714 203 A CB 1.258 19.715 19.000 -0.906 0.000 1.299 203 A HN 0.760 nan 8.150 nan 0.000 0.407 204 L N 1.484 122.417 121.223 -0.484 0.000 2.313 204 L HA 0.561 4.623 4.340 -0.462 0.000 0.283 204 L C -0.278 176.372 176.870 -0.367 0.000 1.013 204 L CA -0.356 54.279 54.840 -0.343 0.000 0.816 204 L CB 2.052 43.972 42.059 -0.231 0.000 1.236 204 L HN 0.717 nan 8.230 nan 0.000 0.419 205 T N 1.542 115.934 114.554 -0.269 0.000 2.797 205 T HA 0.429 4.502 4.350 -0.462 0.000 0.279 205 T C 0.337 174.987 174.700 -0.084 0.000 0.991 205 T CA -0.530 61.448 62.100 -0.203 0.000 0.979 205 T CB 1.729 70.440 68.868 -0.262 0.000 0.943 205 T HN 0.715 nan 8.240 nan 0.000 0.444 206 G N 1.152 109.940 108.800 -0.019 0.000 2.378 206 G HA2 0.567 4.250 3.960 -0.462 0.000 0.255 206 G HA3 0.567 4.250 3.960 -0.462 0.000 0.255 206 G C 0.190 175.109 174.900 0.031 0.000 1.270 206 G CA 0.055 45.159 45.100 0.007 0.000 0.876 206 G HN 1.024 nan 8.290 nan 0.000 0.521 207 G N 1.541 110.354 108.800 0.021 0.000 2.317 207 G HA2 0.281 3.963 3.960 -0.462 0.000 0.293 207 G HA3 0.281 3.963 3.960 -0.462 0.000 0.293 207 G C -1.067 173.843 174.900 0.017 0.000 1.287 207 G CA -1.102 44.019 45.100 0.035 0.000 0.850 207 G HN 0.642 nan 8.290 nan 0.000 0.515 208 N N 0.321 119.031 118.700 0.017 0.000 2.492 208 N HA 0.566 5.028 4.740 -0.462 0.000 0.262 208 N C 0.495 175.999 175.510 -0.011 0.000 1.202 208 N CA 1.058 54.105 53.050 -0.004 0.000 0.926 208 N CB 1.431 39.916 38.487 -0.004 0.000 1.078 208 N HN 1.195 nan 8.380 nan 0.000 0.454 209 G N 0.766 109.541 108.800 -0.042 0.000 2.548 209 G HA2 0.398 4.080 3.960 -0.462 0.000 0.301 209 G HA3 0.398 4.080 3.960 -0.462 0.000 0.301 209 G C -3.203 171.597 174.900 -0.167 0.000 1.349 209 G CA -0.813 44.241 45.100 -0.076 0.000 0.792 209 G HN 0.321 nan 8.290 nan 0.000 0.481 210 P HA 0.331 nan 4.420 nan 0.000 0.271 210 P C -0.725 176.385 177.300 -0.317 0.000 1.226 210 P CA 0.190 62.932 63.100 -0.596 0.000 0.765 210 P CB 1.079 31.962 31.700 -1.362 0.000 0.835 211 R N 2.358 122.853 120.500 -0.008 0.000 2.808 211 R HA 0.562 4.624 4.340 -0.462 0.000 0.272 211 R C -0.309 176.188 176.300 0.328 0.000 0.995 211 R CA -1.123 55.041 56.100 0.106 0.000 0.917 211 R CB 2.035 32.368 30.300 0.055 0.000 1.217 211 R HN 0.433 nan 8.270 nan 0.000 0.471 212 M N 3.496 123.271 119.600 0.292 0.000 2.080 212 M HA 0.120 4.323 4.480 -0.462 0.000 0.350 212 M C 0.443 176.828 176.300 0.141 0.000 1.173 212 M CA 0.179 55.671 55.300 0.319 0.000 1.052 212 M CB 0.668 33.410 32.600 0.236 0.000 1.577 212 M HN 0.761 nan 8.290 nan 0.000 0.455 213 H N 5.278 124.364 119.070 0.027 0.000 2.294 213 H HA 0.050 4.328 4.556 -0.463 0.000 0.306 213 H C -0.311 175.050 175.328 0.054 0.000 1.065 213 H CA 1.782 57.785 56.048 -0.074 0.000 1.343 213 H CB 0.500 30.134 29.762 -0.212 0.000 1.396 213 H HN 0.770 nan 8.280 nan 0.000 0.506 214 H N -2.366 116.823 119.070 0.199 0.000 2.981 214 H HA 0.404 4.684 4.556 -0.461 0.000 0.327 214 H C -1.622 173.842 175.328 0.226 0.000 1.342 214 H CA -0.712 55.462 56.048 0.210 0.000 1.123 214 H CB 1.151 31.142 29.762 0.382 0.000 1.851 214 H HN 0.093 nan 8.280 nan 0.000 0.531 215 V N 0.482 120.593 119.914 0.329 0.000 2.680 215 V HA 0.796 4.639 4.120 -0.462 0.000 0.309 215 V C -0.766 175.418 176.094 0.149 0.000 1.052 215 V CA -0.071 62.340 62.300 0.185 0.000 0.908 215 V CB 1.157 33.061 31.823 0.136 0.000 1.001 215 V HN 1.163 nan 8.190 nan 0.000 0.431 216 A N 5.760 128.448 122.820 -0.220 0.000 2.371 216 A HA 0.907 4.950 4.320 -0.462 0.000 0.311 216 A C -1.398 175.958 177.584 -0.380 0.000 1.068 216 A CA -0.430 51.456 52.037 -0.251 0.000 0.744 216 A CB 1.110 19.657 19.000 -0.755 0.000 1.239 216 A HN 0.727 nan 8.150 nan 0.000 0.435 217 F N 0.930 120.917 119.950 0.063 0.000 2.522 217 F HA 0.688 4.935 4.527 -0.466 0.000 0.324 217 F C 0.715 176.515 175.800 0.001 0.000 1.077 217 F CA -0.257 57.765 58.000 0.036 0.000 0.944 217 F CB 2.323 41.321 39.000 -0.003 0.000 1.175 217 F HN 0.736 nan 8.300 nan 0.000 0.468 218 A N 1.011 123.843 122.820 0.019 0.000 2.295 218 A HA 0.756 4.799 4.320 -0.462 0.000 0.318 218 A C -0.139 177.324 177.584 -0.201 0.000 1.134 218 A CA -0.359 51.466 52.037 -0.353 0.000 0.827 218 A CB 0.602 19.352 19.000 -0.417 0.000 1.136 218 A HN 0.773 nan 8.150 nan 0.000 0.493 219 T N -1.725 112.682 114.554 -0.245 0.000 2.937 219 T HA 0.475 4.548 4.350 -0.462 0.000 0.283 219 T C 0.708 175.312 174.700 -0.160 0.000 1.012 219 T CA -0.175 61.803 62.100 -0.203 0.000 0.997 219 T CB 0.661 69.445 68.868 -0.139 0.000 1.136 219 T HN 0.622 nan 8.240 nan 0.000 0.551 220 H N -0.120 118.934 119.070 -0.026 0.000 2.363 220 H HA 0.204 4.474 4.556 -0.476 0.000 0.301 220 H C 0.719 176.010 175.328 -0.062 0.000 1.074 220 H CA 0.923 56.973 56.048 0.004 0.000 1.354 220 H CB 0.359 30.189 29.762 0.113 0.000 1.397 220 H HN 0.588 nan 8.280 nan 0.000 0.516 221 E N -0.949 119.223 120.200 -0.047 0.000 2.446 221 E HA 0.165 4.238 4.350 -0.462 0.000 0.276 221 E C 0.022 176.448 176.600 -0.291 0.000 0.969 221 E CA -0.637 55.656 56.400 -0.179 0.000 0.800 221 E CB 1.921 31.492 29.700 -0.216 0.000 1.341 221 E HN 0.030 nan 8.360 nan 0.000 0.460 222 K N 0.203 120.438 120.400 -0.276 0.000 2.147 222 K HA -0.195 3.847 4.320 -0.462 0.000 0.205 222 K C 1.847 178.342 176.600 -0.174 0.000 1.049 222 K CA 1.881 57.948 56.287 -0.368 0.000 0.936 222 K CB -0.336 31.730 32.500 -0.723 0.000 0.722 222 K HN 0.493 nan 8.250 nan 0.000 0.446 223 H N 0.074 119.122 119.070 -0.037 0.000 2.456 223 H HA 0.045 4.600 4.556 -0.003 0.000 0.296 223 H C 1.423 176.788 175.328 0.061 0.000 1.079 223 H CA 1.148 57.207 56.048 0.019 0.000 1.322 223 H CB -0.286 29.488 29.762 0.019 0.000 1.388 223 H HN 0.159 nan 8.280 nan 0.000 0.538 224 N N 0.741 119.280 118.700 -0.268 0.000 2.244 224 N HA -0.083 4.380 4.740 -0.462 0.000 0.183 224 N C 1.806 177.321 175.510 0.009 0.000 1.016 224 N CA 1.434 54.447 53.050 -0.062 0.000 0.866 224 N CB 0.076 38.484 38.487 -0.132 0.000 0.980 224 N HN 0.436 nan 8.380 nan 0.000 0.430 225 I N 1.245 121.845 120.570 0.049 0.000 2.252 225 I HA -0.169 3.724 4.170 -0.462 0.000 0.245 225 I C 2.101 178.293 176.117 0.125 0.000 1.102 225 I CA 0.756 62.124 61.300 0.112 0.000 1.385 225 I CB -0.127 38.023 38.000 0.251 0.000 1.064 225 I HN -0.008 nan 8.210 nan 0.000 0.414 226 I N 0.449 121.123 120.570 0.172 0.000 2.264 226 I HA -0.321 3.572 4.170 -0.462 0.000 0.248 226 I C 2.628 178.802 176.117 0.096 0.000 1.111 226 I CA 1.220 62.609 61.300 0.149 0.000 1.382 226 I CB -0.323 37.775 38.000 0.163 0.000 1.060 226 I HN 0.303 nan 8.210 nan 0.000 0.418 227 Q N 1.591 121.447 119.800 0.093 0.000 2.124 227 Q HA -0.170 3.893 4.340 -0.462 0.000 0.202 227 Q C 1.980 177.997 176.000 0.028 0.000 0.977 227 Q CA 1.790 57.633 55.803 0.066 0.000 0.850 227 Q CB -0.375 28.413 28.738 0.084 0.000 0.901 227 Q HN 0.538 nan 8.270 nan 0.000 0.429 228 I N -0.498 120.079 120.570 0.012 0.000 2.226 228 I HA -0.360 3.533 4.170 -0.462 0.000 0.245 228 I C 2.201 178.315 176.117 -0.006 0.000 1.100 228 I CA 0.962 62.247 61.300 -0.024 0.000 1.374 228 I CB -0.407 37.569 38.000 -0.040 0.000 1.057 228 I HN 0.309 nan 8.210 nan 0.000 0.413 229 C N 0.585 119.899 119.300 0.023 0.000 2.432 229 C HA -0.161 4.022 4.460 -0.462 0.000 0.277 229 C C 2.481 177.489 174.990 0.030 0.000 1.249 229 C CA 0.705 59.743 59.018 0.032 0.000 1.725 229 C CB -0.990 26.778 27.740 0.047 0.000 2.028 229 C HN 0.523 nan 8.230 nan 0.000 0.477 230 D N 0.571 120.991 120.400 0.033 0.000 2.117 230 D HA -0.146 4.217 4.640 -0.462 0.000 0.197 230 D C 2.148 178.458 176.300 0.017 0.000 0.987 230 D CA 1.198 55.215 54.000 0.029 0.000 0.829 230 D CB -0.473 40.348 40.800 0.035 0.000 0.961 230 D HN 0.554 nan 8.370 nan 0.000 0.460 231 K N 0.173 120.577 120.400 0.006 0.000 2.097 231 K HA -0.057 3.985 4.320 -0.462 0.000 0.205 231 K C 2.184 178.779 176.600 -0.009 0.000 1.050 231 K CA 0.725 57.008 56.287 -0.008 0.000 0.938 231 K CB -0.016 32.467 32.500 -0.028 0.000 0.718 231 K HN 0.046 nan 8.250 nan 0.000 0.442 232 M N -0.066 119.531 119.600 -0.007 0.000 2.159 232 M HA -0.076 4.126 4.480 -0.462 0.000 0.263 232 M C 2.210 178.522 176.300 0.019 0.000 1.063 232 M CA 1.662 56.966 55.300 0.007 0.000 1.110 232 M CB -0.341 32.271 32.600 0.021 0.000 1.374 232 M HN 0.378 nan 8.290 nan 0.000 0.411 233 G N 0.026 108.839 108.800 0.021 0.000 2.418 233 G HA2 -0.137 3.545 3.960 -0.462 0.000 0.217 233 G HA3 -0.137 3.545 3.960 -0.462 0.000 0.217 233 G C 1.616 176.527 174.900 0.018 0.000 1.158 233 G CA 0.936 46.049 45.100 0.023 0.000 0.771 233 G HN 0.537 nan 8.290 nan 0.000 0.545 234 A N 0.311 123.138 122.820 0.013 0.000 1.969 234 A HA 0.215 4.258 4.320 -0.462 0.000 0.218 234 A C 2.218 179.807 177.584 0.009 0.000 1.169 234 A CA 0.790 52.834 52.037 0.010 0.000 0.635 234 A CB -0.258 18.747 19.000 0.008 0.000 0.810 234 A HN 0.347 nan 8.150 nan 0.000 0.445 235 L N -1.021 120.207 121.223 0.008 0.000 2.599 235 L HA 0.042 4.105 4.340 -0.462 0.000 0.230 235 L C 0.285 177.164 176.870 0.015 0.000 1.141 235 L CA -0.254 54.591 54.840 0.008 0.000 0.877 235 L CB -0.077 41.984 42.059 0.004 0.000 1.009 235 L HN 0.309 nan 8.230 nan 0.000 0.447 236 R N 0.551 121.061 120.500 0.017 0.000 3.422 236 R HA -0.183 3.880 4.340 -0.462 0.000 0.267 236 R C 0.277 176.592 176.300 0.025 0.000 1.074 236 R CA 1.009 57.121 56.100 0.020 0.000 0.718 236 R CB -2.855 27.454 30.300 0.016 0.000 1.157 236 R HN 0.635 nan 8.270 nan 0.000 0.440 237 I N -3.260 117.330 120.570 0.032 0.000 3.491 237 I HA 0.202 4.095 4.170 -0.462 0.000 0.332 237 I C 1.408 177.557 176.117 0.053 0.000 1.565 237 I CA 0.043 61.370 61.300 0.045 0.000 1.050 237 I CB 0.933 38.972 38.000 0.064 0.000 1.348 237 I HN 0.041 nan 8.210 nan 0.000 0.506 238 S N 0.519 116.245 115.700 0.044 0.000 2.474 238 S HA -0.208 3.984 4.470 -0.462 0.000 0.235 238 S C 1.532 176.164 174.600 0.054 0.000 0.997 238 S CA 1.190 59.420 58.200 0.049 0.000 0.949 238 S CB -0.584 62.640 63.200 0.041 0.000 0.766 238 S HN 0.745 nan 8.310 nan 0.000 0.517 239 D N 0.981 121.408 120.400 0.045 0.000 2.378 239 D HA -0.112 4.250 4.640 -0.462 0.000 0.222 239 D C 1.332 177.660 176.300 0.047 0.000 0.980 239 D CA 0.305 54.330 54.000 0.042 0.000 0.907 239 D CB -0.220 40.597 40.800 0.029 0.000 0.899 239 D HN 0.272 nan 8.370 nan 0.000 0.527 240 R N 0.382 120.917 120.500 0.059 0.000 2.317 240 R HA 0.296 4.359 4.340 -0.462 0.000 0.208 240 R C 0.619 176.984 176.300 0.109 0.000 0.914 240 R CA -0.272 55.869 56.100 0.068 0.000 1.060 240 R CB -0.045 30.306 30.300 0.085 0.000 1.015 240 R HN 0.327 nan 8.270 nan 0.000 0.498 241 I N 1.538 122.171 120.570 0.105 0.000 2.322 241 I HA 0.027 3.920 4.170 -0.462 0.000 0.292 241 I C 1.645 177.841 176.117 0.133 0.000 1.060 241 I CA 0.072 61.446 61.300 0.123 0.000 1.309 241 I CB 1.068 39.127 38.000 0.098 0.000 1.415 241 I HN 0.105 nan 8.210 nan 0.000 0.492 242 E N 6.710 127.017 120.200 0.178 0.000 2.075 242 E HA 0.068 4.140 4.350 -0.462 0.000 0.190 242 E C 0.710 177.431 176.600 0.201 0.000 0.969 242 E CA 0.438 56.949 56.400 0.184 0.000 0.815 242 E CB 0.653 30.483 29.700 0.218 0.000 0.776 242 E HN 0.542 nan 8.360 nan 0.000 0.457 243 R N -1.106 119.556 120.500 0.269 0.000 2.566 243 R HA 0.433 4.496 4.340 -0.462 0.000 0.271 243 R C -0.945 175.556 176.300 0.335 0.000 1.071 243 R CA 0.364 56.618 56.100 0.257 0.000 0.915 243 R CB 1.702 32.102 30.300 0.166 0.000 1.228 243 R HN 0.298 nan 8.270 nan 0.000 0.449 244 G N 3.191 112.105 108.800 0.190 0.000 2.483 244 G HA2 -0.121 3.562 3.960 -0.462 0.000 0.521 244 G HA3 -0.121 3.562 3.960 -0.462 0.000 0.521 244 G C -2.793 172.060 174.900 -0.079 0.000 1.278 244 G CA -0.753 44.297 45.100 -0.083 0.000 0.965 244 G HN 0.525 nan 8.290 nan 0.000 0.504 245 P HA 0.554 nan 4.420 nan 0.000 0.271 245 P C 0.426 177.290 177.300 -0.726 0.000 1.218 245 P CA 0.899 63.677 63.100 -0.536 0.000 0.780 245 P CB 1.355 32.826 31.700 -0.383 0.000 0.901 246 G N 0.983 108.817 108.800 -1.611 0.000 2.721 246 G HA2 0.583 4.266 3.960 -0.462 0.000 0.296 246 G HA3 0.583 4.266 3.960 -0.462 0.000 0.296 246 G C -1.618 172.172 174.900 -1.849 0.000 1.383 246 G CA -0.874 43.267 45.100 -1.599 0.000 0.788 246 G HN 0.606 nan 8.290 nan 0.000 0.500 247 R N 0.004 119.534 120.500 -1.617 0.000 2.439 247 R HA 0.491 4.554 4.340 -0.462 0.000 0.310 247 R C -0.886 175.230 176.300 -0.307 0.000 0.955 247 R CA -0.621 54.978 56.100 -0.835 0.000 0.853 247 R CB 0.367 30.136 30.300 -0.884 0.000 1.171 247 R HN 0.531 nan 8.270 nan 0.000 0.449 248 H N 2.705 121.779 119.070 0.007 0.000 2.610 248 H HA 0.173 4.454 4.556 -0.460 0.000 0.336 248 H C 1.003 176.194 175.328 -0.228 0.000 1.087 248 H CA 0.731 56.711 56.048 -0.114 0.000 1.405 248 H CB 1.883 31.527 29.762 -0.197 0.000 1.460 248 H HN 0.939 nan 8.280 nan 0.000 0.538 249 G N 3.045 111.757 108.800 -0.146 0.000 2.434 249 G HA2 -0.134 3.549 3.960 -0.462 0.000 0.214 249 G HA3 -0.134 3.549 3.960 -0.462 0.000 0.214 249 G C 0.399 174.857 174.900 -0.737 0.000 1.202 249 G CA 0.129 45.028 45.100 -0.334 0.000 0.788 249 G HN 0.438 nan 8.290 nan 0.000 0.539 250 V N 1.791 120.967 119.914 -1.229 0.000 2.529 250 V HA 0.302 4.145 4.120 -0.462 0.000 0.292 250 V C 1.396 177.058 176.094 -0.719 0.000 1.028 250 V CA 1.310 62.901 62.300 -1.182 0.000 1.074 250 V CB 0.639 31.495 31.823 -1.610 0.000 0.958 250 V HN 1.239 nan 8.190 nan 0.000 0.481 251 S N 2.848 118.292 115.700 -0.426 0.000 2.154 251 S HA -0.343 3.850 4.470 -0.462 0.000 0.247 251 S C 1.043 175.675 174.600 0.053 0.000 1.170 251 S CA 1.065 59.141 58.200 -0.206 0.000 1.419 251 S CB -2.124 60.881 63.200 -0.325 0.000 1.768 251 S HN 1.540 nan 8.310 nan 0.000 0.587 252 N N 0.752 119.453 118.700 0.000 0.000 2.753 252 N HA -0.247 4.215 4.740 -0.462 0.000 0.251 252 N C 0.093 175.665 175.510 0.104 0.000 1.097 252 N CA 0.726 53.780 53.050 0.006 0.000 0.786 252 N CB -1.554 36.974 38.487 0.067 0.000 1.137 252 N HN 1.735 nan 8.380 nan 0.000 0.566 253 A N 0.835 123.754 122.820 0.164 0.000 2.440 253 A HA 0.378 4.421 4.320 -0.462 0.000 0.251 253 A C -0.119 177.620 177.584 0.258 0.000 1.089 253 A CA -0.188 52.031 52.037 0.303 0.000 0.779 253 A CB 0.100 19.279 19.000 0.298 0.000 1.022 253 A HN 0.368 nan 8.150 nan 0.000 0.492 254 F N 4.806 124.845 119.950 0.148 0.000 2.421 254 F HA 0.510 4.784 4.527 -0.422 0.000 0.358 254 F C -0.289 175.543 175.800 0.054 0.000 1.115 254 F CA -0.336 57.665 58.000 0.001 0.000 1.160 254 F CB 0.149 39.178 39.000 0.047 0.000 1.123 254 F HN 0.605 nan 8.300 nan 0.000 0.508 255 Y N 5.328 125.306 120.300 -0.536 0.000 2.598 255 Y HA 0.833 5.109 4.550 -0.457 0.000 0.340 255 Y C -2.183 173.435 175.900 -0.469 0.000 1.038 255 Y CA -2.242 55.617 58.100 -0.403 0.000 1.100 255 Y CB 1.285 39.453 38.460 -0.487 0.000 1.281 255 Y HN 0.613 nan 8.280 nan 0.000 0.488 256 L N 2.414 123.563 121.223 -0.123 0.000 2.526 256 L HA 0.555 4.617 4.340 -0.462 0.000 0.263 256 L C -2.390 174.400 176.870 -0.134 0.000 0.943 256 L CA -0.917 53.889 54.840 -0.057 0.000 0.859 256 L CB 1.812 43.836 42.059 -0.058 0.000 1.313 256 L HN 0.714 nan 8.230 nan 0.000 0.406 257 Y N 5.581 126.021 120.300 0.233 0.000 2.341 257 Y HA 0.730 5.006 4.550 -0.457 0.000 0.338 257 Y C 0.232 176.245 175.900 0.188 0.000 0.965 257 Y CA -0.644 57.593 58.100 0.229 0.000 1.108 257 Y CB 1.598 40.252 38.460 0.324 0.000 1.180 257 Y HN 0.580 nan 8.280 nan 0.000 0.458 258 I N 0.670 121.425 120.570 0.308 0.000 3.108 258 I HA 0.738 4.630 4.170 -0.462 0.000 0.312 258 I C -1.542 174.709 176.117 0.224 0.000 1.095 258 I CA -1.376 60.076 61.300 0.253 0.000 1.000 258 I CB 2.598 40.751 38.000 0.256 0.000 1.229 258 I HN 0.393 nan 8.210 nan 0.000 0.454 259 L N 2.747 124.045 121.223 0.125 0.000 2.356 259 L HA 0.415 4.478 4.340 -0.462 0.000 0.277 259 L C -0.616 175.998 176.870 -0.426 0.000 0.996 259 L CA -0.808 53.999 54.840 -0.056 0.000 0.822 259 L CB 1.701 43.730 42.059 -0.051 0.000 1.256 259 L HN 0.725 nan 8.230 nan 0.000 0.413 260 D N 3.652 123.681 120.400 -0.618 0.000 2.414 260 D HA 0.158 4.521 4.640 -0.462 0.000 0.251 260 D C -2.031 173.847 176.300 -0.703 0.000 1.252 260 D CA -1.787 51.431 54.000 -1.303 0.000 0.999 260 D CB 0.527 40.885 40.800 -0.738 0.000 1.093 260 D HN 0.150 nan 8.370 nan 0.000 0.515 261 P HA -0.059 nan 4.420 nan 0.000 0.221 261 P C 0.290 177.458 177.300 -0.219 0.000 1.145 261 P CA 1.139 64.066 63.100 -0.288 0.000 0.795 261 P CB 0.154 31.752 31.700 -0.171 0.000 0.775 262 D N -2.235 118.019 120.400 -0.243 0.000 2.340 262 D HA 0.143 4.506 4.640 -0.462 0.000 0.217 262 D C 1.411 177.480 176.300 -0.384 0.000 1.081 262 D CA 0.630 54.449 54.000 -0.301 0.000 0.842 262 D CB 0.241 40.817 40.800 -0.373 0.000 0.934 262 D HN 0.127 nan 8.370 nan 0.000 0.511 263 G N 1.341 109.956 108.800 -0.308 0.000 2.175 263 G HA2 -0.222 3.461 3.960 -0.462 0.000 0.244 263 G HA3 -0.222 3.461 3.960 -0.462 0.000 0.244 263 G C 0.300 175.088 174.900 -0.187 0.000 0.982 263 G CA -0.347 44.612 45.100 -0.235 0.000 0.641 263 G HN 0.375 nan 8.290 nan 0.000 0.527 264 H N 0.555 119.577 119.070 -0.081 0.000 2.848 264 H HA 0.294 4.572 4.556 -0.463 0.000 0.341 264 H C 0.966 176.294 175.328 -0.000 0.000 1.060 264 H CA 0.338 56.368 56.048 -0.030 0.000 1.444 264 H CB 0.694 30.472 29.762 0.027 0.000 1.446 264 H HN 0.433 nan 8.280 nan 0.000 0.583 265 R N 3.706 124.297 120.500 0.152 0.000 2.254 265 R HA 0.246 4.309 4.340 -0.462 0.000 0.318 265 R C -0.791 175.684 176.300 0.293 0.000 1.031 265 R CA -0.653 55.545 56.100 0.164 0.000 0.905 265 R CB 0.286 30.605 30.300 0.032 0.000 1.050 265 R HN 0.399 nan 8.270 nan 0.000 0.456 266 I N 3.695 124.459 120.570 0.324 0.000 2.378 266 I HA 0.250 4.142 4.170 -0.462 0.000 0.291 266 I C 0.055 176.349 176.117 0.296 0.000 0.992 266 I CA -0.556 60.960 61.300 0.360 0.000 1.154 266 I CB 1.511 39.738 38.000 0.378 0.000 1.315 266 I HN 0.712 nan 8.210 nan 0.000 0.448 267 E N 6.050 126.392 120.200 0.235 0.000 2.197 267 E HA 0.542 4.614 4.350 -0.462 0.000 0.281 267 E C -1.366 175.294 176.600 0.101 0.000 0.995 267 E CA -0.610 55.756 56.400 -0.056 0.000 0.808 267 E CB 1.273 30.831 29.700 -0.237 0.000 1.093 267 E HN 0.397 nan 8.360 nan 0.000 0.394 268 I N 5.418 126.015 120.570 0.045 0.000 2.433 268 I HA 0.323 4.216 4.170 -0.462 0.000 0.292 268 I C -0.742 175.469 176.117 0.156 0.000 1.001 268 I CA -0.603 60.773 61.300 0.127 0.000 1.119 268 I CB 1.049 39.084 38.000 0.057 0.000 1.289 268 I HN 0.444 nan 8.210 nan 0.000 0.438 269 Y N 2.963 123.301 120.300 0.064 0.000 2.689 269 Y HA 0.883 5.161 4.550 -0.453 0.000 0.333 269 Y C -0.886 175.106 175.900 0.153 0.000 1.190 269 Y CA -1.139 57.028 58.100 0.112 0.000 1.063 269 Y CB 1.664 40.214 38.460 0.150 0.000 1.294 269 Y HN 0.491 nan 8.280 nan 0.000 0.466 270 T N 1.324 115.866 114.554 -0.019 0.000 2.843 270 T HA 0.498 4.570 4.350 -0.462 0.000 0.302 270 T C -1.890 172.918 174.700 0.180 0.000 1.232 270 T CA -0.179 61.821 62.100 -0.166 0.000 1.009 270 T CB 1.373 70.205 68.868 -0.059 0.000 1.254 270 T HN 1.062 nan 8.240 nan 0.000 0.504 271 Q N 1.783 121.665 119.800 0.136 0.000 2.207 271 Q HA -0.084 3.978 4.340 -0.462 0.000 0.273 271 Q C -1.799 174.407 176.000 0.343 0.000 0.995 271 Q CA 0.231 56.163 55.803 0.215 0.000 0.561 271 Q CB -0.310 28.550 28.738 0.204 0.000 0.672 271 Q HN 0.749 nan 8.270 nan 0.000 0.320 272 D N 1.274 121.843 120.400 0.281 0.000 2.497 272 D HA 0.695 5.057 4.640 -0.462 0.000 0.243 272 D C -0.870 175.558 176.300 0.213 0.000 1.039 272 D CA -0.024 54.115 54.000 0.232 0.000 1.052 272 D CB 1.251 42.174 40.800 0.205 0.000 1.344 272 D HN 0.377 nan 8.370 nan 0.000 0.553 273 Y N -1.762 118.614 120.300 0.127 0.000 2.644 273 Y HA 0.483 4.753 4.550 -0.466 0.000 0.338 273 Y C -1.252 174.721 175.900 0.122 0.000 1.119 273 Y CA -1.485 56.685 58.100 0.116 0.000 1.060 273 Y CB 0.563 39.072 38.460 0.080 0.000 1.294 273 Y HN 0.282 nan 8.280 nan 0.000 0.472 274 Y N 2.057 122.492 120.300 0.224 0.000 2.393 274 Y HA 0.401 4.673 4.550 -0.464 0.000 0.338 274 Y C 0.783 176.756 175.900 0.122 0.000 1.029 274 Y CA 0.447 58.612 58.100 0.108 0.000 1.239 274 Y CB 1.320 39.844 38.460 0.107 0.000 1.170 274 Y HN 0.842 nan 8.280 nan 0.000 0.515 275 T N 0.509 114.687 114.554 -0.627 0.000 3.132 275 T HA 0.216 4.288 4.350 -0.462 0.000 0.274 275 T C 1.446 175.749 174.700 -0.660 0.000 1.011 275 T CA 0.178 61.927 62.100 -0.585 0.000 0.899 275 T CB 0.027 68.432 68.868 -0.771 0.000 1.089 275 T HN 0.752 nan 8.240 nan 0.000 0.543 276 G N 0.977 108.980 108.800 -1.329 0.000 2.598 276 G HA2 0.053 3.735 3.960 -0.462 0.000 0.215 276 G HA3 0.053 3.735 3.960 -0.462 0.000 0.215 276 G C 0.180 174.968 174.900 -0.186 0.000 1.131 276 G CA -0.137 44.625 45.100 -0.563 0.000 0.785 276 G HN 0.430 nan 8.290 nan 0.000 0.539 277 D N 0.379 120.674 120.400 -0.174 0.000 2.382 277 D HA 0.174 4.537 4.640 -0.462 0.000 0.240 277 D C -0.807 175.514 176.300 0.034 0.000 1.146 277 D CA -1.849 52.192 54.000 0.068 0.000 0.897 277 D CB 1.580 42.467 40.800 0.144 0.000 1.197 277 D HN 0.017 nan 8.370 nan 0.000 0.432 278 P HA -0.126 nan 4.420 nan 0.000 0.220 278 P C 0.119 177.436 177.300 0.029 0.000 1.148 278 P CA 1.114 64.232 63.100 0.029 0.000 0.803 278 P CB 0.283 31.998 31.700 0.026 0.000 0.782 279 D N -1.811 118.612 120.400 0.038 0.000 2.593 279 D HA 0.034 4.396 4.640 -0.462 0.000 0.241 279 D C 0.079 176.406 176.300 0.046 0.000 1.257 279 D CA -1.045 52.978 54.000 0.037 0.000 0.828 279 D CB -1.609 39.210 40.800 0.033 0.000 1.049 279 D HN -0.062 nan 8.370 nan 0.000 0.490 280 N N 2.529 121.259 118.700 0.051 0.000 2.294 280 N HA -0.006 4.457 4.740 -0.462 0.000 0.263 280 N C -2.210 173.338 175.510 0.064 0.000 1.281 280 N CA -0.488 52.595 53.050 0.054 0.000 0.846 280 N CB 0.453 38.967 38.487 0.045 0.000 1.061 280 N HN 0.015 nan 8.380 nan 0.000 0.478 281 P HA 0.091 nan 4.420 nan 0.000 0.276 281 P C -0.768 176.563 177.300 0.051 0.000 1.253 281 P CA -0.199 62.924 63.100 0.038 0.000 0.766 281 P CB 0.570 32.277 31.700 0.011 0.000 0.845 282 T N 4.456 119.045 114.554 0.059 0.000 2.888 282 T HA 0.227 4.300 4.350 -0.462 0.000 0.301 282 T C 0.727 175.449 174.700 0.036 0.000 1.001 282 T CA 0.127 62.274 62.100 0.079 0.000 1.147 282 T CB -0.027 68.893 68.868 0.087 0.000 0.931 282 T HN 0.235 nan 8.240 nan 0.000 0.541 283 I N 3.413 124.010 120.570 0.045 0.000 2.297 283 I HA 0.190 4.083 4.170 -0.462 0.000 0.291 283 I C 0.531 176.624 176.117 -0.039 0.000 1.033 283 I CA -0.421 60.839 61.300 -0.066 0.000 1.253 283 I CB 0.893 38.854 38.000 -0.065 0.000 1.396 283 I HN 0.501 nan 8.210 nan 0.000 0.476 284 T N 5.332 119.820 114.554 -0.110 0.000 2.749 284 T HA 0.317 4.389 4.350 -0.462 0.000 0.287 284 T C -0.761 173.871 174.700 -0.115 0.000 0.970 284 T CA -0.323 61.776 62.100 -0.002 0.000 0.980 284 T CB 0.319 69.205 68.868 0.029 0.000 0.924 284 T HN 0.271 nan 8.240 nan 0.000 0.456 285 W N 2.044 123.355 121.300 0.017 0.000 2.438 285 W HA 0.429 4.811 4.660 -0.463 0.000 0.324 285 W C 0.443 176.961 176.519 -0.002 0.000 1.119 285 W CA -0.860 56.488 57.345 0.005 0.000 1.221 285 W CB 0.444 29.892 29.460 -0.020 0.000 1.253 285 W HN 0.555 nan 8.180 nan 0.000 0.555 286 D N 0.888 121.403 120.400 0.192 0.000 2.341 286 D HA 0.006 4.369 4.640 -0.462 0.000 0.245 286 D C 0.876 177.181 176.300 0.009 0.000 1.106 286 D CA -0.052 53.996 54.000 0.081 0.000 0.905 286 D CB 1.827 42.674 40.800 0.078 0.000 1.202 286 D HN 0.236 nan 8.370 nan 0.000 0.426 287 V N 3.001 122.788 119.914 -0.211 0.000 2.867 287 V HA -0.172 3.671 4.120 -0.462 0.000 0.260 287 V C 0.836 176.680 176.094 -0.418 0.000 1.099 287 V CA 1.809 63.857 62.300 -0.421 0.000 1.122 287 V CB -0.807 30.498 31.823 -0.864 0.000 0.708 287 V HN 0.618 nan 8.190 nan 0.000 0.490 288 H N -1.586 117.460 119.070 -0.040 0.000 2.586 288 H HA 0.222 4.500 4.556 -0.463 0.000 0.273 288 H C 0.353 175.692 175.328 0.018 0.000 0.997 288 H CA 0.115 56.151 56.048 -0.020 0.000 1.177 288 H CB 0.269 30.019 29.762 -0.019 0.000 1.471 288 H HN 0.314 nan 8.280 nan 0.000 0.538 289 D N 0.742 121.221 120.400 0.132 0.000 2.365 289 D HA -0.010 4.352 4.640 -0.462 0.000 0.237 289 D C 0.582 176.953 176.300 0.119 0.000 1.190 289 D CA -0.105 53.989 54.000 0.157 0.000 0.867 289 D CB 0.322 41.276 40.800 0.256 0.000 1.050 289 D HN 0.244 nan 8.370 nan 0.000 0.491 290 N N 2.959 121.707 118.700 0.081 0.000 2.364 290 N HA -0.158 4.305 4.740 -0.462 0.000 0.183 290 N C 1.121 176.658 175.510 0.045 0.000 1.022 290 N CA 0.626 53.703 53.050 0.045 0.000 0.883 290 N CB 0.167 38.673 38.487 0.033 0.000 0.965 290 N HN 0.637 nan 8.380 nan 0.000 0.438 291 Q N 0.808 120.662 119.800 0.090 0.000 2.437 291 Q HA -0.080 3.983 4.340 -0.462 0.000 0.210 291 Q C 2.155 178.192 176.000 0.061 0.000 0.972 291 Q CA 0.487 56.367 55.803 0.129 0.000 0.903 291 Q CB -0.013 28.824 28.738 0.165 0.000 0.967 291 Q HN 0.509 nan 8.270 nan 0.000 0.486 292 R N 0.293 120.753 120.500 -0.065 0.000 2.096 292 R HA -0.132 3.930 4.340 -0.462 0.000 0.235 292 R C 1.709 177.742 176.300 -0.446 0.000 1.127 292 R CA 1.247 57.002 56.100 -0.575 0.000 0.968 292 R CB -0.170 29.931 30.300 -0.332 0.000 0.861 292 R HN 0.123 nan 8.270 nan 0.000 0.440 293 R N -0.029 120.368 120.500 -0.173 0.000 2.075 293 R HA 0.132 4.194 4.340 -0.462 0.000 0.220 293 R C -0.030 176.278 176.300 0.014 0.000 1.118 293 R CA 0.841 56.881 56.100 -0.100 0.000 0.986 293 R CB 0.295 30.572 30.300 -0.038 0.000 0.884 293 R HN 0.210 nan 8.270 nan 0.000 0.439 294 D N -1.149 119.267 120.400 0.027 0.000 2.575 294 D HA 0.003 4.366 4.640 -0.462 0.000 0.250 294 D C -0.383 175.979 176.300 0.102 0.000 1.279 294 D CA -0.342 53.690 54.000 0.054 0.000 0.925 294 D CB 1.188 42.020 40.800 0.055 0.000 1.261 294 D HN 0.182 nan 8.370 nan 0.000 0.567 295 W N 2.646 123.850 121.300 -0.159 0.000 2.374 295 W HA -0.147 4.236 4.660 -0.463 0.000 0.288 295 W C 0.363 176.975 176.519 0.155 0.000 1.218 295 W CA 0.707 58.030 57.345 -0.037 0.000 1.245 295 W CB 0.176 29.573 29.460 -0.105 0.000 1.126 295 W HN 0.558 nan 8.180 nan 0.000 0.545 296 W N -0.255 121.146 121.300 0.169 0.000 3.211 296 W HA 0.303 4.679 4.660 -0.474 0.000 0.292 296 W C 1.838 178.364 176.519 0.013 0.000 1.268 296 W CA 0.659 58.036 57.345 0.054 0.000 1.702 296 W CB -1.242 28.274 29.460 0.093 0.000 1.092 296 W HN 0.175 nan 8.180 nan 0.000 0.643 297 G N 1.017 109.931 108.800 0.190 0.000 2.141 297 G HA2 -0.302 3.381 3.960 -0.462 0.000 0.242 297 G HA3 -0.302 3.381 3.960 -0.462 0.000 0.242 297 G C 0.205 175.175 174.900 0.117 0.000 0.982 297 G CA -0.164 45.005 45.100 0.115 0.000 0.662 297 G HN 0.157 nan 8.290 nan 0.000 0.527 298 N N 1.806 120.595 118.700 0.149 0.000 2.294 298 N HA 0.357 4.820 4.740 -0.462 0.000 0.248 298 N C -2.012 173.552 175.510 0.089 0.000 1.242 298 N CA -0.151 52.976 53.050 0.129 0.000 0.848 298 N CB 0.254 38.812 38.487 0.119 0.000 1.084 298 N HN 0.245 nan 8.380 nan 0.000 0.457 299 P HA 0.009 nan 4.420 nan 0.000 0.267 299 P C -0.433 176.912 177.300 0.075 0.000 1.200 299 P CA -0.217 62.924 63.100 0.069 0.000 0.772 299 P CB 0.477 32.217 31.700 0.066 0.000 0.855 300 V N 3.496 123.456 119.914 0.075 0.000 2.655 300 V HA 0.004 3.847 4.120 -0.462 0.000 0.300 300 V C 0.512 176.692 176.094 0.143 0.000 1.044 300 V CA 0.129 62.498 62.300 0.114 0.000 1.095 300 V CB 0.836 32.708 31.823 0.082 0.000 0.952 300 V HN 0.222 nan 8.190 nan 0.000 0.485 301 V N 7.965 127.994 119.914 0.191 0.000 2.311 301 V HA 0.217 4.060 4.120 -0.462 0.000 0.275 301 V C -1.381 174.891 176.094 0.297 0.000 1.022 301 V CA -1.163 61.249 62.300 0.187 0.000 0.830 301 V CB 1.289 33.199 31.823 0.145 0.000 1.012 301 V HN 0.770 nan 8.190 nan 0.000 0.452 302 P HA -0.185 nan 4.420 nan 0.000 0.216 302 P C 1.859 179.330 177.300 0.285 0.000 1.150 302 P CA 1.777 65.046 63.100 0.280 0.000 0.843 302 P CB 0.176 31.974 31.700 0.163 0.000 0.787 303 S N -2.606 113.213 115.700 0.198 0.000 2.419 303 S HA -0.189 4.004 4.470 -0.462 0.000 0.233 303 S C 1.871 176.543 174.600 0.121 0.000 1.016 303 S CA 0.447 58.728 58.200 0.134 0.000 0.974 303 S CB -1.724 61.529 63.200 0.088 0.000 0.786 303 S HN 0.243 nan 8.310 nan 0.000 0.492 304 W N 1.378 122.638 121.300 -0.067 0.000 2.421 304 W HA 0.027 4.410 4.660 -0.463 0.000 0.270 304 W C 0.889 177.215 176.519 -0.322 0.000 1.233 304 W CA 0.782 57.978 57.345 -0.249 0.000 1.226 304 W CB -0.136 29.061 29.460 -0.438 0.000 1.121 304 W HN 0.376 nan 8.180 nan 0.000 0.579 305 Y N -1.547 118.927 120.300 0.290 0.000 2.467 305 Y HA 0.108 4.380 4.550 -0.462 0.000 0.250 305 Y C 2.335 178.293 175.900 0.097 0.000 1.155 305 Y CA 1.170 59.388 58.100 0.197 0.000 1.249 305 Y CB -0.312 38.271 38.460 0.205 0.000 1.146 305 Y HN -0.034 nan 8.280 nan 0.000 0.524 306 T N -4.376 110.268 114.554 0.150 0.000 2.987 306 T HA 0.158 4.231 4.350 -0.462 0.000 0.248 306 T C 0.435 175.146 174.700 0.017 0.000 0.997 306 T CA -0.015 62.138 62.100 0.088 0.000 1.013 306 T CB 0.217 69.137 68.868 0.086 0.000 1.077 306 T HN -0.191 nan 8.240 nan 0.000 0.483 307 E N 1.760 121.941 120.200 -0.032 0.000 2.231 307 E HA 0.786 4.859 4.350 -0.462 0.000 0.277 307 E C -0.607 175.898 176.600 -0.158 0.000 0.999 307 E CA -0.482 55.870 56.400 -0.079 0.000 0.827 307 E CB 1.771 31.421 29.700 -0.084 0.000 1.101 307 E HN 0.616 nan 8.360 nan 0.000 0.393 308 A N 1.444 124.195 122.820 -0.115 0.000 2.599 308 A HA 0.494 4.536 4.320 -0.462 0.000 0.294 308 A C -0.789 176.775 177.584 -0.033 0.000 1.055 308 A CA -0.730 51.238 52.037 -0.114 0.000 0.683 308 A CB 1.134 20.099 19.000 -0.058 0.000 1.278 308 A HN 0.405 nan 8.150 nan 0.000 0.412 309 S N 0.917 116.632 115.700 0.025 0.000 2.565 309 S HA 0.533 4.725 4.470 -0.462 0.000 0.274 309 S C 0.390 175.031 174.600 0.068 0.000 1.309 309 S CA -0.510 57.743 58.200 0.088 0.000 1.043 309 S CB 0.373 63.713 63.200 0.233 0.000 0.939 309 S HN 0.531 nan 8.310 nan 0.000 0.504 310 L N 2.483 123.733 121.223 0.045 0.000 2.482 310 L HA 0.281 4.344 4.340 -0.462 0.000 0.273 310 L C 0.339 177.225 176.870 0.028 0.000 1.228 310 L CA -0.415 54.433 54.840 0.014 0.000 0.827 310 L CB 0.014 42.072 42.059 -0.002 0.000 1.099 310 L HN 0.477 nan 8.230 nan 0.000 0.494 311 V N 0.499 120.408 119.914 -0.008 0.000 2.919 311 V HA 0.600 4.443 4.120 -0.462 0.000 0.316 311 V C -0.357 175.718 176.094 -0.032 0.000 1.077 311 V CA -0.962 61.348 62.300 0.016 0.000 0.977 311 V CB 1.960 33.828 31.823 0.076 0.000 1.039 311 V HN 0.560 nan 8.190 nan 0.000 0.441 312 L N 2.335 123.548 121.223 -0.017 0.000 2.352 312 L HA 0.606 4.669 4.340 -0.462 0.000 0.269 312 L C 0.010 176.857 176.870 -0.038 0.000 1.034 312 L CA -0.761 54.059 54.840 -0.032 0.000 0.806 312 L CB 1.608 43.651 42.059 -0.028 0.000 1.244 312 L HN 0.991 nan 8.230 nan 0.000 0.447 313 D N 0.389 120.764 120.400 -0.042 0.000 2.478 313 D HA 0.167 4.530 4.640 -0.462 0.000 0.269 313 D C 0.824 177.110 176.300 -0.024 0.000 1.232 313 D CA -0.476 53.499 54.000 -0.041 0.000 1.059 313 D CB 0.667 41.442 40.800 -0.042 0.000 1.104 313 D HN 0.358 nan 8.370 nan 0.000 0.566 314 L N -0.776 120.439 121.223 -0.013 0.000 2.465 314 L HA -0.004 4.059 4.340 -0.462 0.000 0.224 314 L C 0.826 177.717 176.870 0.034 0.000 1.145 314 L CA 0.756 55.600 54.840 0.007 0.000 0.834 314 L CB -0.335 41.740 42.059 0.026 0.000 0.944 314 L HN 0.336 nan 8.230 nan 0.000 0.451 315 D N 0.107 120.519 120.400 0.020 0.000 2.339 315 D HA 0.084 4.446 4.640 -0.462 0.000 0.217 315 D C 1.602 177.912 176.300 0.017 0.000 1.050 315 D CA 0.929 54.944 54.000 0.025 0.000 0.856 315 D CB 0.767 41.575 40.800 0.014 0.000 0.922 315 D HN 0.346 nan 8.370 nan 0.000 0.518 316 G N 1.169 109.974 108.800 0.008 0.000 2.157 316 G HA2 -0.236 3.446 3.960 -0.462 0.000 0.248 316 G HA3 -0.236 3.446 3.960 -0.462 0.000 0.248 316 G C 0.147 175.042 174.900 -0.008 0.000 0.979 316 G CA -0.390 44.711 45.100 0.001 0.000 0.650 316 G HN 0.204 nan 8.290 nan 0.000 0.529 317 N N 1.107 119.799 118.700 -0.013 0.000 2.456 317 N HA 0.510 4.973 4.740 -0.462 0.000 0.296 317 N C -2.852 172.640 175.510 -0.030 0.000 1.102 317 N CA -1.527 51.511 53.050 -0.020 0.000 0.924 317 N CB 1.484 39.960 38.487 -0.019 0.000 1.186 317 N HN -0.015 nan 8.380 nan 0.000 0.492 318 P HA -0.002 nan 4.420 nan 0.000 0.265 318 P C -0.226 177.039 177.300 -0.059 0.000 1.193 318 P CA 0.132 63.207 63.100 -0.042 0.000 0.765 318 P CB 0.500 32.178 31.700 -0.037 0.000 0.823 319 Q N 4.141 123.891 119.800 -0.083 0.000 2.297 319 Q HA 0.190 4.253 4.340 -0.462 0.000 0.267 319 Q C -2.009 173.928 176.000 -0.105 0.000 1.006 319 Q CA -1.432 54.304 55.803 -0.111 0.000 0.896 319 Q CB -0.152 28.480 28.738 -0.178 0.000 1.186 319 Q HN 0.338 nan 8.270 nan 0.000 0.392 320 P HA 0.011 nan 4.420 nan 0.000 0.268 320 P C -0.657 176.585 177.300 -0.097 0.000 1.205 320 P CA -0.101 62.951 63.100 -0.079 0.000 0.771 320 P CB 0.556 32.216 31.700 -0.067 0.000 0.858 321 V N 5.172 125.037 119.914 -0.080 0.000 2.432 321 V HA 0.123 3.965 4.120 -0.462 0.000 0.271 321 V C 0.477 176.529 176.094 -0.069 0.000 1.046 321 V CA -0.313 61.938 62.300 -0.082 0.000 0.945 321 V CB 0.339 32.125 31.823 -0.061 0.000 0.992 321 V HN 0.362 nan 8.190 nan 0.000 0.471 322 I N 6.168 126.691 120.570 -0.078 0.000 2.365 322 I HA 0.306 4.199 4.170 -0.462 0.000 0.291 322 I C 0.540 176.628 176.117 -0.048 0.000 1.004 322 I CA -0.069 61.193 61.300 -0.064 0.000 1.311 322 I CB 1.227 39.181 38.000 -0.075 0.000 1.401 322 I HN 0.253 nan 8.210 nan 0.000 0.491 323 V N 0.000 119.892 119.914 -0.037 0.000 2.409 323 V HA 0.000 3.843 4.120 -0.462 0.000 0.244 323 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 323 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556