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 2o5k_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.573 174.600 -0.044 0.000 1.055 35 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 35 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 36 K N 2.571 122.936 120.400 -0.058 0.000 2.378 36 K HA 0.332 4.683 4.320 0.053 0.000 0.288 36 K C -0.325 176.193 176.600 -0.137 0.000 1.057 36 K CA -0.432 55.802 56.287 -0.089 0.000 0.971 36 K CB 0.524 32.969 32.500 -0.092 0.000 0.975 36 K HN 0.545 nan 8.250 nan 0.000 0.475 37 V N 5.658 125.489 119.914 -0.138 0.000 2.341 37 V HA -0.015 4.136 4.120 0.053 0.000 0.248 37 V C -0.052 175.874 176.094 -0.279 0.000 1.107 37 V CA 0.060 62.249 62.300 -0.183 0.000 1.069 37 V CB 0.232 31.978 31.823 -0.129 0.000 1.177 37 V HN 0.782 nan 8.190 nan 0.000 0.492 38 T N 4.298 118.568 114.554 -0.472 0.000 2.738 38 T HA 0.153 4.534 4.350 0.053 0.000 0.293 38 T C 0.524 174.836 174.700 -0.647 0.000 0.913 38 T CA 0.080 61.806 62.100 -0.624 0.000 1.103 38 T CB 0.062 68.353 68.868 -0.963 0.000 0.880 38 T HN 0.649 nan 8.240 nan 0.000 0.526 39 T N 4.133 118.457 114.554 -0.383 0.000 2.767 39 T HA 0.584 4.965 4.350 0.053 0.000 0.284 39 T C 0.379 174.912 174.700 -0.278 0.000 0.973 39 T CA -0.690 61.234 62.100 -0.293 0.000 0.996 39 T CB 0.937 69.689 68.868 -0.193 0.000 0.927 39 T HN 0.562 nan 8.240 nan 0.000 0.456 40 V N 1.001 120.732 119.914 -0.305 0.000 3.164 40 V HA 0.839 4.990 4.120 0.053 0.000 0.313 40 V C -0.728 175.241 176.094 -0.209 0.000 1.188 40 V CA -0.960 61.152 62.300 -0.313 0.000 1.058 40 V CB 1.844 33.255 31.823 -0.688 0.000 1.110 40 V HN 0.493 nan 8.190 nan 0.000 0.453 41 V N 1.869 121.715 119.914 -0.114 0.000 2.350 41 V HA 0.834 4.985 4.120 0.053 0.000 0.276 41 V C 0.518 176.616 176.094 0.007 0.000 1.028 41 V CA 0.535 62.804 62.300 -0.051 0.000 0.860 41 V CB 0.585 32.411 31.823 0.006 0.000 0.990 41 V HN 1.400 nan 8.190 nan 0.000 0.453 42 A N 3.993 126.765 122.820 -0.079 0.000 2.384 42 A HA 0.898 5.249 4.320 0.053 0.000 0.312 42 A C -0.194 177.262 177.584 -0.214 0.000 1.113 42 A CA -0.594 51.401 52.037 -0.071 0.000 0.779 42 A CB 1.814 20.759 19.000 -0.091 0.000 1.307 42 A HN 0.619 nan 8.150 nan 0.000 0.436 43 T N 3.012 117.305 114.554 -0.436 0.000 2.791 43 T HA 0.496 4.878 4.350 0.053 0.000 0.288 43 T C -2.798 171.591 174.700 -0.519 0.000 0.999 43 T CA -0.983 60.776 62.100 -0.568 0.000 0.952 43 T CB 1.223 69.587 68.868 -0.840 0.000 0.938 43 T HN 0.354 nan 8.240 nan 0.000 0.444 44 P HA 0.083 nan 4.420 nan 0.000 0.254 44 P C 1.164 178.517 177.300 0.087 0.000 1.186 44 P CA 0.121 63.287 63.100 0.110 0.000 0.868 44 P CB 0.054 31.826 31.700 0.120 0.000 0.856 45 G N 2.626 111.532 108.800 0.178 0.000 2.615 45 G HA2 -0.241 3.751 3.960 0.053 0.000 0.213 45 G HA3 -0.241 3.751 3.960 0.053 0.000 0.213 45 G C 1.301 176.291 174.900 0.151 0.000 1.135 45 G CA 0.583 45.868 45.100 0.308 0.000 0.772 45 G HN 0.372 nan 8.290 nan 0.000 0.542 46 Q N -0.230 119.627 119.800 0.096 0.000 2.388 46 Q HA 0.290 4.661 4.340 0.053 0.000 0.204 46 Q C 1.992 178.026 176.000 0.056 0.000 0.946 46 Q CA 0.814 56.650 55.803 0.056 0.000 0.880 46 Q CB -0.300 28.454 28.738 0.027 0.000 0.997 46 Q HN 0.300 nan 8.270 nan 0.000 0.552 47 G N 1.126 109.963 108.800 0.061 0.000 2.481 47 G HA2 0.201 4.192 3.960 0.053 0.000 0.251 47 G HA3 0.201 4.192 3.960 0.053 0.000 0.251 47 G C -1.781 173.151 174.900 0.053 0.000 1.492 47 G CA -0.136 44.994 45.100 0.049 0.000 1.060 47 G HN 0.263 nan 8.290 nan 0.000 0.553 48 P HA 0.226 nan 4.420 nan 0.000 0.330 48 P C -0.743 176.590 177.300 0.056 0.000 1.414 48 P CA -0.088 63.040 63.100 0.046 0.000 0.878 48 P CB 1.005 32.724 31.700 0.033 0.000 2.176 49 D N 0.310 120.738 120.400 0.048 0.000 2.434 49 D HA 0.246 4.918 4.640 0.053 0.000 0.275 49 D C -0.311 176.002 176.300 0.021 0.000 1.172 49 D CA -0.041 53.990 54.000 0.051 0.000 0.916 49 D CB 0.578 41.427 40.800 0.081 0.000 1.041 49 D HN 0.091 nan 8.370 nan 0.000 0.501 50 R N 2.161 122.659 120.500 -0.004 0.000 2.625 50 R HA 0.316 4.688 4.340 0.053 0.000 0.286 50 R C -2.838 173.436 176.300 -0.043 0.000 1.406 50 R CA -1.651 54.441 56.100 -0.014 0.000 1.052 50 R CB 1.786 32.082 30.300 -0.007 0.000 1.203 50 R HN 0.069 nan 8.270 nan 0.000 0.502 51 P HA 0.026 nan 4.420 nan 0.000 0.266 51 P C -0.804 176.447 177.300 -0.081 0.000 1.195 51 P CA 0.275 63.329 63.100 -0.077 0.000 0.768 51 P CB 0.662 32.336 31.700 -0.043 0.000 0.838 52 Q N 0.807 120.534 119.800 -0.121 0.000 2.345 52 Q HA 0.285 4.656 4.340 0.053 0.000 0.275 52 Q C -0.852 175.050 176.000 -0.163 0.000 1.063 52 Q CA -0.850 54.877 55.803 -0.126 0.000 0.819 52 Q CB 2.148 30.806 28.738 -0.132 0.000 1.356 52 Q HN 0.374 nan 8.270 nan 0.000 0.418 53 E N 1.372 121.492 120.200 -0.133 0.000 2.351 53 E HA 0.190 4.572 4.350 0.053 0.000 0.266 53 E C -0.762 175.730 176.600 -0.181 0.000 1.031 53 E CA 0.104 56.419 56.400 -0.143 0.000 0.911 53 E CB 0.816 30.451 29.700 -0.108 0.000 0.986 53 E HN 0.157 nan 8.360 nan 0.000 0.446 54 V N 2.771 122.559 119.914 -0.210 0.000 2.588 54 V HA 0.308 4.460 4.120 0.053 0.000 0.304 54 V C -0.175 175.845 176.094 -0.123 0.000 1.042 54 V CA -0.633 61.543 62.300 -0.206 0.000 0.877 54 V CB 1.999 33.612 31.823 -0.350 0.000 0.996 54 V HN 0.779 nan 8.190 nan 0.000 0.425 55 S N 4.004 119.667 115.700 -0.062 0.000 2.568 55 S HA 0.930 5.432 4.470 0.053 0.000 0.293 55 S C -1.055 173.565 174.600 0.034 0.000 1.089 55 S CA -0.712 57.431 58.200 -0.094 0.000 0.945 55 S CB 2.126 65.237 63.200 -0.148 0.000 1.077 55 S HN 0.884 nan 8.310 nan 0.000 0.485 56 Y N -1.435 118.815 120.300 -0.082 0.000 2.805 56 Y HA 0.933 5.515 4.550 0.053 0.000 0.323 56 Y C -0.107 175.768 175.900 -0.043 0.000 1.279 56 Y CA -0.899 57.178 58.100 -0.039 0.000 1.103 56 Y CB 1.146 39.602 38.460 -0.006 0.000 1.324 56 Y HN 0.889 nan 8.280 nan 0.000 0.498 57 T N -1.358 113.295 114.554 0.165 0.000 2.661 57 T HA 0.374 4.756 4.350 0.053 0.000 0.305 57 T C -1.322 173.440 174.700 0.104 0.000 1.441 57 T CA 0.248 62.382 62.100 0.056 0.000 0.999 57 T CB 0.887 69.750 68.868 -0.009 0.000 1.650 57 T HN 0.864 nan 8.240 nan 0.000 0.489 58 D N -0.076 120.355 120.400 0.052 0.000 2.837 58 D HA -0.119 4.552 4.640 0.053 0.000 0.195 58 D C 0.182 176.525 176.300 0.071 0.000 1.033 58 D CA 1.827 55.853 54.000 0.044 0.000 1.021 58 D CB -2.067 38.749 40.800 0.025 0.000 1.101 58 D HN 0.752 nan 8.370 nan 0.000 0.431 59 T N 1.286 115.912 114.554 0.120 0.000 2.437 59 T HA -0.069 4.312 4.350 0.053 0.000 0.212 59 T C 0.487 175.273 174.700 0.142 0.000 1.046 59 T CA 1.273 63.464 62.100 0.151 0.000 1.191 59 T CB 0.155 69.113 68.868 0.149 0.000 1.010 59 T HN 0.335 nan 8.240 nan 0.000 0.462 60 K N 3.153 123.666 120.400 0.187 0.000 2.553 60 K HA 0.460 4.812 4.320 0.053 0.000 0.250 60 K C -0.793 175.937 176.600 0.218 0.000 0.953 60 K CA -0.853 55.538 56.287 0.174 0.000 0.800 60 K CB 1.442 33.995 32.500 0.088 0.000 1.243 60 K HN 0.305 nan 8.250 nan 0.000 0.435 61 V N 5.803 125.826 119.914 0.181 0.000 2.843 61 V HA 0.121 4.272 4.120 0.053 0.000 0.305 61 V C 1.182 177.272 176.094 -0.008 0.000 1.065 61 V CA 0.233 62.523 62.300 -0.017 0.000 1.116 61 V CB 0.756 32.517 31.823 -0.103 0.000 0.968 61 V HN 0.885 nan 8.190 nan 0.000 0.487 62 I N -0.186 120.357 120.570 -0.046 0.000 4.620 62 I HA 0.661 4.863 4.170 0.053 0.000 0.347 62 I C 0.500 176.613 176.117 -0.008 0.000 1.302 62 I CA 0.036 61.343 61.300 0.012 0.000 1.277 62 I CB 0.914 38.961 38.000 0.078 0.000 1.566 62 I HN 0.676 nan 8.210 nan 0.000 0.547 63 G N 1.409 110.169 108.800 -0.068 0.000 2.768 63 G HA2 0.473 4.464 3.960 0.053 0.000 0.297 63 G HA3 0.473 4.464 3.960 0.053 0.000 0.297 63 G C -2.398 172.439 174.900 -0.104 0.000 1.430 63 G CA -0.348 44.719 45.100 -0.056 0.000 1.030 63 G HN 0.069 nan 8.290 nan 0.000 0.553 64 N N -0.011 118.650 118.700 -0.065 0.000 2.371 64 N HA 0.761 5.532 4.740 0.053 0.000 0.280 64 N C 0.074 175.571 175.510 -0.022 0.000 1.084 64 N CA 0.685 53.696 53.050 -0.065 0.000 0.892 64 N CB 2.336 40.780 38.487 -0.071 0.000 1.653 64 N HN 1.525 nan 8.380 nan 0.000 0.480 65 G N 0.477 109.273 108.800 -0.007 0.000 2.398 65 G HA2 0.016 4.007 3.960 0.053 0.000 0.251 65 G HA3 0.016 4.007 3.960 0.053 0.000 0.251 65 G C 0.483 175.417 174.900 0.056 0.000 1.277 65 G CA 0.265 45.377 45.100 0.021 0.000 0.927 65 G HN 0.395 nan 8.290 nan 0.000 0.477 66 S N -0.870 114.881 115.700 0.085 0.000 2.457 66 S HA -0.205 4.296 4.470 0.053 0.000 0.269 66 S C 0.501 175.296 174.600 0.325 0.000 1.139 66 S CA 2.694 60.989 58.200 0.157 0.000 1.176 66 S CB -0.253 63.019 63.200 0.120 0.000 1.088 66 S HN 0.910 nan 8.310 nan 0.000 0.443 67 F N 0.395 120.339 119.950 -0.011 0.000 2.787 67 F HA 0.542 5.102 4.527 0.054 0.000 0.340 67 F C 0.296 176.091 175.800 -0.008 0.000 1.232 67 F CA 0.394 58.388 58.000 -0.010 0.000 1.051 67 F CB 1.285 40.278 39.000 -0.013 0.000 1.330 67 F HN 0.420 nan 8.300 nan 0.000 0.522 68 G N 1.986 110.715 108.800 -0.119 0.000 2.662 68 G HA2 0.113 4.104 3.960 0.053 0.000 0.686 68 G HA3 0.113 4.104 3.960 0.053 0.000 0.686 68 G C -1.728 173.139 174.900 -0.055 0.000 1.271 68 G CA -0.614 44.446 45.100 -0.068 0.000 0.816 68 G HN 0.928 nan 8.290 nan 0.000 0.608 69 V N 1.165 121.039 119.914 -0.067 0.000 2.575 69 V HA 0.270 4.422 4.120 0.053 0.000 0.281 69 V C 0.814 176.703 176.094 -0.341 0.000 1.087 69 V CA -0.033 62.147 62.300 -0.200 0.000 1.193 69 V CB 0.960 32.685 31.823 -0.165 0.000 1.426 69 V HN 1.171 nan 8.190 nan 0.000 0.623 70 V N 1.905 121.721 119.914 -0.164 0.000 2.539 70 V HA -0.064 4.087 4.120 0.053 0.000 0.294 70 V C 0.370 176.369 176.094 -0.159 0.000 0.994 70 V CA 0.793 63.047 62.300 -0.078 0.000 1.169 70 V CB -1.410 30.404 31.823 -0.014 0.000 0.898 70 V HN 0.520 nan 8.190 nan 0.000 0.471 71 Y N 2.285 122.604 120.300 0.031 0.000 2.564 71 Y HA 0.586 5.168 4.550 0.053 0.000 0.347 71 Y C 0.640 176.561 175.900 0.035 0.000 1.284 71 Y CA -0.547 57.572 58.100 0.033 0.000 1.449 71 Y CB 0.678 39.155 38.460 0.028 0.000 1.606 71 Y HN 0.545 nan 8.280 nan 0.000 0.594 72 Q N 0.447 120.377 119.800 0.216 0.000 2.295 72 Q HA 0.694 5.065 4.340 0.053 0.000 0.268 72 Q C -2.067 173.951 176.000 0.030 0.000 1.010 72 Q CA -0.668 55.172 55.803 0.062 0.000 0.856 72 Q CB 2.296 31.026 28.738 -0.012 0.000 1.349 72 Q HN 0.813 nan 8.270 nan 0.000 0.412 73 A N 3.046 125.849 122.820 -0.028 0.000 2.599 73 A HA 0.657 5.008 4.320 0.053 0.000 0.290 73 A C -1.889 175.695 177.584 0.000 0.000 1.101 73 A CA -0.757 51.291 52.037 0.020 0.000 0.674 73 A CB 1.898 20.956 19.000 0.096 0.000 1.277 73 A HN 0.577 nan 8.150 nan 0.000 0.419 74 K N 1.090 121.522 120.400 0.052 0.000 2.206 74 K HA 0.643 4.994 4.320 0.053 0.000 0.264 74 K C -1.271 175.390 176.600 0.101 0.000 0.967 74 K CA -0.507 55.806 56.287 0.043 0.000 0.844 74 K CB 0.756 33.270 32.500 0.025 0.000 1.099 74 K HN 0.634 nan 8.250 nan 0.000 0.441 75 L N 4.902 126.182 121.223 0.094 0.000 2.313 75 L HA 0.123 4.495 4.340 0.053 0.000 0.282 75 L C 1.310 178.232 176.870 0.087 0.000 1.092 75 L CA -0.862 54.056 54.840 0.130 0.000 0.831 75 L CB 0.872 43.016 42.059 0.141 0.000 1.159 75 L HN 0.909 nan 8.230 nan 0.000 0.442 76 C N 1.375 120.720 119.300 0.074 0.000 2.393 76 C HA -0.170 4.321 4.460 0.053 0.000 0.292 76 C C 1.965 176.971 174.990 0.026 0.000 1.347 76 C CA 1.086 60.123 59.018 0.031 0.000 1.810 76 C CB -1.245 26.495 27.740 0.000 0.000 1.899 76 C HN 0.915 nan 8.230 nan 0.000 0.532 77 D N 0.505 120.931 120.400 0.042 0.000 2.634 77 D HA -0.054 4.618 4.640 0.053 0.000 0.262 77 D C 1.950 178.274 176.300 0.039 0.000 1.354 77 D CA 1.350 55.371 54.000 0.035 0.000 1.028 77 D CB -1.076 39.750 40.800 0.043 0.000 1.061 77 D HN 0.505 nan 8.370 nan 0.000 0.387 78 S N -0.009 115.723 115.700 0.053 0.000 2.462 78 S HA 0.008 4.509 4.470 0.053 0.000 0.243 78 S C 2.050 176.672 174.600 0.036 0.000 1.003 78 S CA 1.482 59.709 58.200 0.045 0.000 0.970 78 S CB -1.014 62.217 63.200 0.053 0.000 0.762 78 S HN 0.796 nan 8.310 nan 0.000 0.510 79 G N 0.874 109.697 108.800 0.038 0.000 2.196 79 G HA2 -0.328 3.663 3.960 0.053 0.000 0.268 79 G HA3 -0.328 3.663 3.960 0.053 0.000 0.268 79 G C 0.018 174.933 174.900 0.025 0.000 0.975 79 G CA 0.603 45.720 45.100 0.028 0.000 0.648 79 G HN 0.643 nan 8.290 nan 0.000 0.538 80 E N -0.791 119.428 120.200 0.032 0.000 2.451 80 E HA 0.472 4.853 4.350 0.053 0.000 0.256 80 E C 0.611 177.220 176.600 0.015 0.000 1.294 80 E CA -0.142 56.275 56.400 0.028 0.000 1.005 80 E CB 0.394 30.114 29.700 0.034 0.000 0.990 80 E HN 0.322 nan 8.360 nan 0.000 0.505 81 L N 1.088 122.319 121.223 0.012 0.000 2.325 81 L HA 0.489 4.860 4.340 0.053 0.000 0.278 81 L C -0.305 176.580 176.870 0.025 0.000 1.023 81 L CA -0.664 54.151 54.840 -0.042 0.000 0.811 81 L CB 1.513 43.517 42.059 -0.091 0.000 1.249 81 L HN 0.348 nan 8.230 nan 0.000 0.431 82 V N -0.265 119.645 119.914 -0.008 0.000 3.181 82 V HA 0.975 5.127 4.120 0.053 0.000 0.307 82 V C -1.161 174.986 176.094 0.087 0.000 1.310 82 V CA -0.822 61.518 62.300 0.067 0.000 1.067 82 V CB 1.892 33.729 31.823 0.023 0.000 1.081 82 V HN 0.785 nan 8.190 nan 0.000 0.453 83 A N 1.470 124.359 122.820 0.115 0.000 2.353 83 A HA 0.880 5.231 4.320 0.053 0.000 0.299 83 A C -1.204 176.425 177.584 0.075 0.000 1.089 83 A CA -0.427 51.689 52.037 0.132 0.000 0.736 83 A CB 1.014 20.125 19.000 0.185 0.000 1.195 83 A HN 0.881 nan 8.150 nan 0.000 0.447 84 I N 1.886 122.506 120.570 0.084 0.000 2.315 84 I HA 0.283 4.484 4.170 0.053 0.000 0.291 84 I C 0.562 176.750 176.117 0.119 0.000 1.006 84 I CA 0.136 61.469 61.300 0.056 0.000 1.265 84 I CB 1.529 39.539 38.000 0.017 0.000 1.387 84 I HN 0.617 nan 8.210 nan 0.000 0.475 85 K N 6.962 127.387 120.400 0.042 0.000 2.296 85 K HA 0.249 4.601 4.320 0.053 0.000 0.257 85 K C -0.120 176.494 176.600 0.023 0.000 1.088 85 K CA -0.610 55.702 56.287 0.043 0.000 0.980 85 K CB 0.297 32.812 32.500 0.024 0.000 1.430 85 K HN 0.431 nan 8.250 nan 0.000 0.441 86 K N 3.326 123.794 120.400 0.112 0.000 2.379 86 K HA 0.151 4.503 4.320 0.053 0.000 0.284 86 K C -1.031 175.627 176.600 0.098 0.000 1.044 86 K CA -0.248 56.126 56.287 0.145 0.000 0.974 86 K CB 0.683 33.380 32.500 0.329 0.000 0.962 86 K HN 0.302 nan 8.250 nan 0.000 0.474 87 V N 4.877 124.816 119.914 0.042 0.000 3.049 87 V HA 0.269 4.421 4.120 0.053 0.000 0.309 87 V C -0.407 175.486 176.094 -0.335 0.000 1.148 87 V CA -1.113 61.099 62.300 -0.147 0.000 0.990 87 V CB 1.922 33.626 31.823 -0.199 0.000 1.039 87 V HN 0.679 nan 8.190 nan 0.000 0.430 88 L N 2.570 123.462 121.223 -0.551 0.000 2.455 88 L HA 0.292 4.663 4.340 0.053 0.000 0.272 88 L C 0.260 176.935 176.870 -0.326 0.000 1.174 88 L CA 0.227 54.664 54.840 -0.670 0.000 0.869 88 L CB 0.491 42.233 42.059 -0.527 0.000 1.130 88 L HN 0.735 nan 8.230 nan 0.000 0.474 89 Q N 2.357 122.022 119.800 -0.225 0.000 2.360 89 Q HA 0.204 4.575 4.340 0.053 0.000 0.254 89 Q C 0.834 176.821 176.000 -0.022 0.000 0.975 89 Q CA 0.572 56.348 55.803 -0.044 0.000 0.912 89 Q CB 1.364 30.170 28.738 0.114 0.000 1.212 89 Q HN 0.674 nan 8.270 nan 0.000 0.452 90 D N 3.923 124.323 120.400 -0.001 0.000 2.244 90 D HA -0.351 4.320 4.640 0.053 0.000 0.197 90 D C 1.185 177.509 176.300 0.040 0.000 1.006 90 D CA 1.944 55.956 54.000 0.021 0.000 0.888 90 D CB -0.310 nan 40.800 nan 0.000 0.912 90 D HN 0.929 nan 8.370 nan 0.000 0.452 91 K N -3.298 117.138 120.400 0.061 0.000 7.382 91 K HA -0.378 3.974 4.320 0.053 0.000 0.476 91 K C 2.016 178.669 176.600 0.088 0.000 0.371 91 K CA 2.952 59.274 56.287 0.058 0.000 1.942 91 K CB -1.569 30.950 32.500 0.032 0.000 0.717 91 K HN 0.717 nan 8.250 nan 0.000 0.835 92 R N 0.087 120.656 120.500 0.115 0.000 2.297 92 R HA 0.272 4.643 4.340 0.053 0.000 0.197 92 R C 0.503 177.084 176.300 0.468 0.000 0.943 92 R CA 1.537 57.753 56.100 0.193 0.000 1.038 92 R CB -0.197 30.172 30.300 0.114 0.000 0.957 92 R HN 0.155 nan 8.270 nan 0.000 0.484 93 F N -0.908 119.044 119.950 0.002 0.000 2.675 93 F HA 0.563 5.121 4.527 0.053 0.000 0.324 93 F C -0.734 175.069 175.800 0.006 0.000 1.106 93 F CA -2.262 55.742 58.000 0.005 0.000 0.970 93 F CB 2.235 41.239 39.000 0.007 0.000 1.385 93 F HN -0.179 nan 8.300 nan 0.000 0.489 94 K N 1.124 121.572 120.400 0.079 0.000 2.234 94 K HA 0.210 4.562 4.320 0.053 0.000 0.282 94 K C -0.134 176.505 176.600 0.066 0.000 1.039 94 K CA -0.521 55.788 56.287 0.037 0.000 0.928 94 K CB 0.272 32.751 32.500 -0.036 0.000 1.039 94 K HN 0.351 nan 8.250 nan 0.000 0.470 95 N N 2.998 121.725 118.700 0.045 0.000 2.434 95 N HA -0.054 4.717 4.740 0.053 0.000 0.268 95 N C 0.622 176.136 175.510 0.006 0.000 1.256 95 N CA 0.388 53.455 53.050 0.028 0.000 0.914 95 N CB 0.493 38.975 38.487 -0.009 0.000 1.088 95 N HN 0.554 nan 8.380 nan 0.000 0.478 96 R N 3.369 123.892 120.500 0.037 0.000 2.073 96 R HA -0.133 4.239 4.340 0.053 0.000 0.229 96 R C 1.619 177.927 176.300 0.013 0.000 1.120 96 R CA 1.286 57.404 56.100 0.029 0.000 0.967 96 R CB -0.053 30.282 30.300 0.059 0.000 0.862 96 R HN 0.755 nan 8.270 nan 0.000 0.436 97 E N 0.440 120.659 120.200 0.031 0.000 2.049 97 E HA -0.252 4.130 4.350 0.053 0.000 0.198 97 E C 1.989 178.559 176.600 -0.051 0.000 1.007 97 E CA 1.562 57.981 56.400 0.032 0.000 0.809 97 E CB -0.187 29.555 29.700 0.070 0.000 0.749 97 E HN 0.231 nan 8.360 nan 0.000 0.450 98 L N 1.207 122.364 121.223 -0.108 0.000 2.043 98 L HA -0.254 4.118 4.340 0.053 0.000 0.212 98 L C 2.168 178.922 176.870 -0.194 0.000 1.075 98 L CA 1.826 56.533 54.840 -0.220 0.000 0.752 98 L CB -0.673 41.177 42.059 -0.348 0.000 0.891 98 L HN 0.220 nan 8.230 nan 0.000 0.432 99 Q N -0.122 119.601 119.800 -0.130 0.000 1.965 99 Q HA -0.139 4.232 4.340 0.053 0.000 0.200 99 Q C 2.398 178.334 176.000 -0.107 0.000 0.981 99 Q CA 2.182 57.923 55.803 -0.103 0.000 0.834 99 Q CB -0.553 28.145 28.738 -0.066 0.000 0.900 99 Q HN 0.600 nan 8.270 nan 0.000 0.426 100 I N 0.548 121.067 120.570 -0.086 0.000 2.300 100 I HA -0.314 3.888 4.170 0.053 0.000 0.252 100 I C 2.442 178.429 176.117 -0.218 0.000 1.119 100 I CA 1.106 62.342 61.300 -0.106 0.000 1.384 100 I CB -0.243 37.750 38.000 -0.012 0.000 1.062 100 I HN 0.184 nan 8.210 nan 0.000 0.426 101 M N 0.465 119.931 119.600 -0.225 0.000 2.156 101 M HA -0.116 4.396 4.480 0.053 0.000 0.264 101 M C 2.284 178.475 176.300 -0.182 0.000 1.067 101 M CA 1.756 56.888 55.300 -0.281 0.000 1.131 101 M CB -0.238 32.241 32.600 -0.202 0.000 1.368 101 M HN -0.016 nan 8.290 nan 0.000 0.416 102 R N -0.774 119.651 120.500 -0.125 0.000 2.148 102 R HA -0.113 4.258 4.340 0.053 0.000 0.227 102 R C 2.205 178.461 176.300 -0.073 0.000 1.103 102 R CA 1.126 57.191 56.100 -0.058 0.000 0.983 102 R CB -0.260 30.030 30.300 -0.015 0.000 0.874 102 R HN 0.380 nan 8.270 nan 0.000 0.451 103 K N 0.727 121.050 120.400 -0.128 0.000 1.991 103 K HA 0.013 4.364 4.320 0.053 0.000 0.207 103 K C 0.668 177.182 176.600 -0.144 0.000 1.045 103 K CA 0.467 56.650 56.287 -0.175 0.000 0.937 103 K CB -0.125 32.209 32.500 -0.277 0.000 0.720 103 K HN -0.010 nan 8.250 nan 0.000 0.438 104 L N 1.372 122.520 121.223 -0.125 0.000 2.535 104 L HA -0.160 4.212 4.340 0.053 0.000 0.301 104 L C -0.216 176.705 176.870 0.084 0.000 1.275 104 L CA 0.751 55.631 54.840 0.066 0.000 0.843 104 L CB -0.086 41.959 42.059 -0.024 0.000 1.094 104 L HN 0.413 nan 8.230 nan 0.000 0.532 105 D N -0.327 120.170 120.400 0.161 0.000 3.204 105 D HA 0.151 4.822 4.640 0.053 0.000 0.220 105 D C -1.043 175.187 176.300 -0.118 0.000 1.451 105 D CA -0.327 53.683 54.000 0.017 0.000 1.183 105 D CB 0.077 40.897 40.800 0.032 0.000 1.348 105 D HN 0.531 nan 8.370 nan 0.000 0.664 106 H N 0.686 119.543 119.070 -0.355 0.000 2.529 106 H HA 0.371 4.959 4.556 0.053 0.000 0.348 106 H C 0.656 175.824 175.328 -0.266 0.000 1.079 106 H CA -0.668 55.053 56.048 -0.546 0.000 1.198 106 H CB 1.509 30.695 29.762 -0.960 0.000 1.521 106 H HN 0.201 nan 8.280 nan 0.000 0.514 107 C N 3.583 122.452 119.300 -0.718 0.000 2.434 107 C HA -0.014 4.477 4.460 0.053 0.000 0.298 107 C C 0.849 175.575 174.990 -0.441 0.000 1.495 107 C CA 0.962 59.679 59.018 -0.501 0.000 1.756 107 C CB -1.397 26.080 27.740 -0.438 0.000 1.647 107 C HN 0.708 nan 8.230 nan 0.000 0.579 108 N N 0.186 118.580 118.700 -0.511 0.000 2.351 108 N HA 0.361 5.132 4.740 0.053 0.000 0.254 108 N C -0.761 174.821 175.510 0.119 0.000 1.241 108 N CA 0.172 53.160 53.050 -0.103 0.000 0.883 108 N CB 0.479 38.967 38.487 0.001 0.000 1.202 108 N HN 0.439 nan 8.380 nan 0.000 0.512 109 I N 0.863 121.493 120.570 0.099 0.000 2.531 109 I HA 0.110 4.312 4.170 0.053 0.000 0.283 109 I C 0.219 176.386 176.117 0.083 0.000 1.083 109 I CA -0.850 60.554 61.300 0.174 0.000 1.071 109 I CB 2.718 40.881 38.000 0.270 0.000 1.210 109 I HN -0.287 nan 8.210 nan 0.000 0.450 110 V N 7.064 127.029 119.914 0.085 0.000 2.889 110 V HA -0.157 3.994 4.120 0.053 0.000 0.293 110 V C 0.743 176.844 176.094 0.010 0.000 1.273 110 V CA 0.915 63.239 62.300 0.039 0.000 1.365 110 V CB 0.286 32.146 31.823 0.062 0.000 0.837 110 V HN 0.852 nan 8.190 nan 0.000 0.492 111 R N 4.869 125.357 120.500 -0.020 0.000 2.490 111 R HA 0.434 4.805 4.340 0.053 0.000 0.278 111 R C -0.607 175.667 176.300 -0.044 0.000 1.069 111 R CA -0.842 55.233 56.100 -0.041 0.000 1.080 111 R CB 0.913 31.180 30.300 -0.056 0.000 1.030 111 R HN 0.700 nan 8.270 nan 0.000 0.491 112 L N 5.663 126.856 121.223 -0.048 0.000 2.287 112 L HA 0.292 4.663 4.340 0.053 0.000 0.280 112 L C 0.881 177.714 176.870 -0.062 0.000 1.055 112 L CA -0.009 54.813 54.840 -0.031 0.000 0.863 112 L CB 0.785 42.842 42.059 -0.004 0.000 1.245 112 L HN 0.710 nan 8.230 nan 0.000 0.432 113 R N 3.902 124.310 120.500 -0.153 0.000 2.070 113 R HA 0.042 4.414 4.340 0.053 0.000 0.227 113 R C -0.270 175.770 176.300 -0.433 0.000 1.147 113 R CA 1.392 57.243 56.100 -0.415 0.000 0.924 113 R CB -0.322 29.616 30.300 -0.602 0.000 0.827 113 R HN 0.540 nan 8.270 nan 0.000 0.431 114 Y N -1.090 119.252 120.300 0.071 0.000 2.665 114 Y HA 0.444 5.026 4.550 0.052 0.000 0.336 114 Y C -0.579 175.416 175.900 0.158 0.000 1.085 114 Y CA -1.691 56.440 58.100 0.051 0.000 1.096 114 Y CB 1.735 40.225 38.460 0.050 0.000 1.301 114 Y HN 0.026 nan 8.280 nan 0.000 0.493 115 F N 0.751 120.849 119.950 0.246 0.000 2.615 115 F HA 0.782 5.341 4.527 0.054 0.000 0.312 115 F C -1.881 173.987 175.800 0.113 0.000 1.119 115 F CA -1.810 56.213 58.000 0.038 0.000 0.979 115 F CB 1.149 40.117 39.000 -0.053 0.000 1.266 115 F HN 0.369 nan 8.300 nan 0.000 0.444 116 F N 0.780 120.822 119.950 0.153 0.000 2.711 116 F HA 0.838 5.397 4.527 0.054 0.000 0.313 116 F C -2.361 173.403 175.800 -0.060 0.000 1.141 116 F CA -1.989 56.083 58.000 0.121 0.000 0.941 116 F CB 1.144 40.213 39.000 0.115 0.000 1.349 116 F HN 0.477 nan 8.300 nan 0.000 0.464 117 Y N 0.672 121.216 120.300 0.407 0.000 2.457 117 Y HA 0.731 5.313 4.550 0.052 0.000 0.333 117 Y C 0.486 176.604 175.900 0.362 0.000 1.119 117 Y CA -0.726 57.526 58.100 0.254 0.000 1.143 117 Y CB 1.795 40.373 38.460 0.197 0.000 1.230 117 Y HN 0.906 nan 8.280 nan 0.000 0.469 118 S N 0.343 116.275 115.700 0.387 0.000 2.900 118 S HA 0.926 5.427 4.470 0.053 0.000 0.320 118 S C -0.854 173.910 174.600 0.274 0.000 1.130 118 S CA 0.096 58.486 58.200 0.317 0.000 0.863 118 S CB 1.015 64.363 63.200 0.248 0.000 1.295 118 S HN 0.870 nan 8.310 nan 0.000 0.596 119 S N -1.419 114.383 115.700 0.170 0.000 2.694 119 S HA 0.790 5.292 4.470 0.053 0.000 0.273 119 S C 0.159 174.786 174.600 0.044 0.000 1.180 119 S CA -0.171 58.129 58.200 0.166 0.000 0.864 119 S CB 0.710 63.999 63.200 0.148 0.000 1.198 119 S HN 1.295 nan 8.310 nan 0.000 0.499 120 G N -0.464 108.384 108.800 0.081 0.000 2.683 120 G HA2 0.646 4.638 3.960 0.053 0.000 0.149 120 G HA3 0.646 4.638 3.960 0.053 0.000 0.149 120 G C -0.435 174.493 174.900 0.048 0.000 1.467 120 G CA 0.362 45.482 45.100 0.034 0.000 0.806 120 G HN 0.748 nan 8.290 nan 0.000 0.709 121 E N -1.563 118.676 120.200 0.066 0.000 1.266 121 E HA 0.239 4.620 4.350 0.053 0.000 0.163 121 E C -0.236 176.396 176.600 0.053 0.000 2.131 121 E CA 0.120 56.551 56.400 0.050 0.000 1.259 121 E CB 0.114 29.835 29.700 0.034 0.000 1.317 121 E HN 0.358 nan 8.360 nan 0.000 0.757 122 K N 0.190 120.613 120.400 0.039 0.000 2.081 122 K HA -0.310 4.042 4.320 0.053 0.000 0.150 122 K C 1.022 177.641 176.600 0.033 0.000 0.905 122 K CA 1.929 58.237 56.287 0.034 0.000 0.333 122 K CB -1.056 31.467 32.500 0.038 0.000 0.733 122 K HN 0.337 nan 8.250 nan 0.000 0.766 123 K N 1.853 122.273 120.400 0.034 0.000 2.444 123 K HA -0.035 4.316 4.320 0.053 0.000 0.193 123 K C -0.930 175.693 176.600 0.037 0.000 1.024 123 K CA 0.789 57.093 56.287 0.029 0.000 1.077 123 K CB -0.013 32.499 32.500 0.021 0.000 0.833 123 K HN 0.426 nan 8.250 nan 0.000 0.517 124 D N 2.142 122.573 120.400 0.051 0.000 3.026 124 D HA -0.129 4.542 4.640 0.053 0.000 0.248 124 D C -1.037 175.309 176.300 0.076 0.000 1.100 124 D CA 0.758 54.798 54.000 0.067 0.000 0.855 124 D CB -0.891 39.941 40.800 0.053 0.000 1.011 124 D HN 0.283 nan 8.370 nan 0.000 0.423 125 E N 0.136 120.391 120.200 0.092 0.000 2.316 125 E HA 0.269 4.651 4.350 0.053 0.000 0.275 125 E C 0.649 177.329 176.600 0.133 0.000 1.029 125 E CA -0.365 56.077 56.400 0.069 0.000 0.871 125 E CB 1.375 31.098 29.700 0.039 0.000 1.022 125 E HN 0.088 nan 8.360 nan 0.000 0.418 126 V N 3.947 123.915 119.914 0.090 0.000 2.732 126 V HA 0.078 4.230 4.120 0.053 0.000 0.297 126 V C -0.397 175.772 176.094 0.125 0.000 1.060 126 V CA -0.215 62.188 62.300 0.172 0.000 1.038 126 V CB 0.195 32.116 31.823 0.164 0.000 1.003 126 V HN 0.502 nan 8.190 nan 0.000 0.481 127 Y N 3.491 123.863 120.300 0.119 0.000 2.328 127 Y HA 0.526 5.108 4.550 0.053 0.000 0.336 127 Y C -0.102 175.787 175.900 -0.019 0.000 0.960 127 Y CA -0.674 57.452 58.100 0.044 0.000 1.134 127 Y CB 1.773 40.252 38.460 0.032 0.000 1.166 127 Y HN 0.561 nan 8.280 nan 0.000 0.464 128 L N 5.446 126.639 121.223 -0.050 0.000 2.331 128 L HA 0.389 4.760 4.340 0.053 0.000 0.278 128 L C -0.690 175.970 176.870 -0.351 0.000 1.106 128 L CA 0.048 54.681 54.840 -0.346 0.000 0.824 128 L CB 0.323 42.204 42.059 -0.296 0.000 1.142 128 L HN 0.552 nan 8.230 nan 0.000 0.443 129 N N 6.527 124.862 118.700 -0.608 0.000 2.476 129 N HA 0.344 5.116 4.740 0.053 0.000 0.257 129 N C -1.321 173.903 175.510 -0.476 0.000 0.970 129 N CA -0.372 52.260 53.050 -0.698 0.000 0.938 129 N CB 1.713 39.161 38.487 -1.731 0.000 1.144 129 N HN 0.564 nan 8.380 nan 0.000 0.500 130 L N 2.404 123.487 121.223 -0.234 0.000 2.257 130 L HA 0.392 4.763 4.340 0.053 0.000 0.290 130 L C 0.043 176.894 176.870 -0.031 0.000 1.044 130 L CA -0.912 53.878 54.840 -0.084 0.000 0.810 130 L CB 1.385 43.408 42.059 -0.059 0.000 1.193 130 L HN 0.081 nan 8.230 nan 0.000 0.425 131 V N 5.880 125.820 119.914 0.043 0.000 2.389 131 V HA 0.341 4.492 4.120 0.053 0.000 0.264 131 V C 0.354 176.449 176.094 0.002 0.000 1.049 131 V CA -0.070 62.261 62.300 0.051 0.000 0.932 131 V CB 0.735 32.654 31.823 0.159 0.000 1.011 131 V HN 0.535 nan 8.190 nan 0.000 0.475 132 L N 2.688 123.914 121.223 0.006 0.000 2.283 132 L HA 0.658 5.029 4.340 0.053 0.000 0.259 132 L C -0.537 176.345 176.870 0.019 0.000 1.027 132 L CA -1.213 53.628 54.840 0.001 0.000 0.828 132 L CB 1.674 43.747 42.059 0.023 0.000 1.380 132 L HN 0.313 nan 8.230 nan 0.000 0.425 133 D N 0.574 120.979 120.400 0.010 0.000 2.401 133 D HA 0.075 4.746 4.640 0.053 0.000 0.254 133 D C -0.694 175.652 176.300 0.076 0.000 1.192 133 D CA 0.350 54.368 54.000 0.030 0.000 0.885 133 D CB 0.286 41.082 40.800 -0.006 0.000 1.147 133 D HN 0.230 nan 8.370 nan 0.000 0.478 134 Y N 3.616 123.909 120.300 -0.012 0.000 2.480 134 Y HA 0.337 4.919 4.550 0.053 0.000 0.341 134 Y C -0.840 175.057 175.900 -0.005 0.000 1.031 134 Y CA -0.215 57.884 58.100 -0.001 0.000 1.295 134 Y CB 0.324 38.788 38.460 0.007 0.000 1.162 134 Y HN 0.096 nan 8.280 nan 0.000 0.523 135 V N 9.251 128.818 119.914 -0.579 0.000 2.715 135 V HA 0.385 4.536 4.120 0.053 0.000 0.310 135 V C -1.852 173.769 176.094 -0.788 0.000 1.054 135 V CA -1.694 60.282 62.300 -0.539 0.000 0.928 135 V CB 1.758 33.423 31.823 -0.263 0.000 1.007 135 V HN 0.697 nan 8.190 nan 0.000 0.437 136 P HA 0.139 nan 4.420 nan 0.000 0.239 136 P C 0.492 177.674 177.300 -0.197 0.000 1.215 136 P CA -0.150 62.733 63.100 -0.361 0.000 0.654 136 P CB 0.090 31.691 31.700 -0.166 0.000 1.146 137 E N -0.207 119.920 120.200 -0.120 0.000 2.682 137 E HA 0.061 4.443 4.350 0.053 0.000 0.274 137 E C 0.166 176.699 176.600 -0.111 0.000 1.425 137 E CA 1.214 57.563 56.400 -0.085 0.000 1.263 137 E CB -0.452 29.199 29.700 -0.082 0.000 0.949 137 E HN 0.480 nan 8.360 nan 0.000 0.533 138 T N -4.834 109.663 114.554 -0.095 0.000 2.769 138 T HA 0.229 4.611 4.350 0.053 0.000 0.306 138 T C 0.731 175.352 174.700 -0.132 0.000 1.400 138 T CA -0.626 61.407 62.100 -0.113 0.000 1.007 138 T CB 0.543 69.392 68.868 -0.032 0.000 1.392 138 T HN 0.035 nan 8.240 nan 0.000 0.500 139 V N 0.498 120.313 119.914 -0.165 0.000 2.759 139 V HA -0.042 4.110 4.120 0.053 0.000 0.256 139 V C 1.986 178.062 176.094 -0.029 0.000 1.080 139 V CA 1.727 63.934 62.300 -0.155 0.000 1.101 139 V CB -1.299 30.423 31.823 -0.169 0.000 0.698 139 V HN 0.836 nan 8.190 nan 0.000 0.477 140 Y N 1.909 122.139 120.300 -0.116 0.000 2.130 140 Y HA -0.161 4.420 4.550 0.053 0.000 0.287 140 Y C 2.691 178.576 175.900 -0.025 0.000 1.124 140 Y CA 1.549 59.608 58.100 -0.068 0.000 1.118 140 Y CB -0.142 38.282 38.460 -0.059 0.000 0.994 140 Y HN 0.084 nan 8.280 nan 0.000 0.497 141 R N -0.149 120.361 120.500 0.016 0.000 2.148 141 R HA -0.076 4.295 4.340 0.053 0.000 0.227 141 R C 2.236 178.520 176.300 -0.027 0.000 1.103 141 R CA 1.269 57.332 56.100 -0.061 0.000 0.983 141 R CB -1.583 28.750 30.300 0.056 0.000 0.874 141 R HN 0.379 nan 8.270 nan 0.000 0.451 142 V N 1.444 121.346 119.914 -0.020 0.000 2.453 142 V HA -0.112 4.040 4.120 0.053 0.000 0.247 142 V C 2.516 178.648 176.094 0.063 0.000 1.048 142 V CA 1.622 63.937 62.300 0.025 0.000 1.049 142 V CB -0.702 31.089 31.823 -0.053 0.000 0.672 142 V HN 0.313 nan 8.190 nan 0.000 0.457 143 A N -0.194 122.606 122.820 -0.033 0.000 1.873 143 A HA -0.206 4.146 4.320 0.053 0.000 0.215 143 A C 2.333 179.905 177.584 -0.020 0.000 1.186 143 A CA 1.593 53.612 52.037 -0.030 0.000 0.616 143 A CB -0.555 18.407 19.000 -0.065 0.000 0.823 143 A HN 0.411 nan 8.150 nan 0.000 0.442 144 R N -1.770 118.633 120.500 -0.162 0.000 2.341 144 R HA -0.143 4.229 4.340 0.053 0.000 0.213 144 R C 1.713 177.987 176.300 -0.043 0.000 1.082 144 R CA 1.285 57.277 56.100 -0.180 0.000 1.017 144 R CB -0.311 29.756 30.300 -0.388 0.000 0.860 144 R HN 0.871 nan 8.270 nan 0.000 0.473 145 H N -1.972 117.092 119.070 -0.012 0.000 2.388 145 H HA -0.019 4.568 4.556 0.052 0.000 0.304 145 H C 1.059 176.408 175.328 0.034 0.000 1.049 145 H CA 0.969 57.028 56.048 0.018 0.000 1.371 145 H CB 0.239 30.032 29.762 0.053 0.000 1.436 145 H HN 0.108 nan 8.280 nan 0.000 0.544 146 Y N -0.123 120.272 120.300 0.160 0.000 2.439 146 Y HA -0.090 4.491 4.550 0.053 0.000 0.292 146 Y C 2.884 178.810 175.900 0.043 0.000 1.130 146 Y CA 1.030 59.189 58.100 0.098 0.000 1.254 146 Y CB -0.361 38.131 38.460 0.052 0.000 1.000 146 Y HN 0.217 nan 8.280 nan 0.000 0.554 147 S N 0.187 115.987 115.700 0.167 0.000 2.399 147 S HA -0.181 4.321 4.470 0.053 0.000 0.231 147 S C 1.759 176.373 174.600 0.023 0.000 1.022 147 S CA 1.044 59.283 58.200 0.066 0.000 0.983 147 S CB -0.156 63.050 63.200 0.008 0.000 0.803 147 S HN 0.402 nan 8.310 nan 0.000 0.480 148 R N -0.043 120.453 120.500 -0.006 0.000 2.831 148 R HA 0.459 4.830 4.340 0.053 0.000 0.337 148 R C 0.075 176.350 176.300 -0.042 0.000 1.200 148 R CA 0.407 56.483 56.100 -0.039 0.000 1.088 148 R CB 0.193 30.445 30.300 -0.081 0.000 1.397 148 R HN 0.296 nan 8.270 nan 0.000 0.581 149 A N 0.241 123.054 122.820 -0.011 0.000 2.596 149 A HA 0.179 4.530 4.320 0.053 0.000 0.276 149 A C 0.183 177.772 177.584 0.008 0.000 0.962 149 A CA -0.366 51.659 52.037 -0.020 0.000 1.010 149 A CB 0.336 19.306 19.000 -0.051 0.000 1.220 149 A HN 0.280 nan 8.150 nan 0.000 0.549 150 K N -0.155 120.258 120.400 0.023 0.000 2.905 150 K HA -0.258 4.093 4.320 0.053 0.000 0.256 150 K C 0.344 176.978 176.600 0.057 0.000 1.008 150 K CA 1.617 57.925 56.287 0.035 0.000 0.752 150 K CB -1.199 31.314 32.500 0.021 0.000 1.216 150 K HN 0.828 nan 8.250 nan 0.000 0.479 151 Q N -1.141 118.712 119.800 0.088 0.000 3.018 151 Q HA 0.480 4.851 4.340 0.053 0.000 0.209 151 Q C -0.270 175.861 176.000 0.218 0.000 1.036 151 Q CA -0.682 55.203 55.803 0.137 0.000 0.886 151 Q CB 1.585 30.398 28.738 0.124 0.000 2.058 151 Q HN 0.085 nan 8.270 nan 0.000 0.452 152 T N 0.129 114.870 114.554 0.313 0.000 2.886 152 T HA 0.299 4.681 4.350 0.053 0.000 0.330 152 T C -1.230 173.514 174.700 0.073 0.000 1.488 152 T CA -0.776 61.448 62.100 0.208 0.000 1.054 152 T CB 0.761 69.689 68.868 0.100 0.000 1.348 152 T HN 0.321 nan 8.240 nan 0.000 0.489 153 L N 3.323 124.378 121.223 -0.280 0.000 2.597 153 L HA 0.184 4.555 4.340 0.053 0.000 0.271 153 L C -1.982 174.825 176.870 -0.105 0.000 1.157 153 L CA -1.290 53.271 54.840 -0.465 0.000 0.928 153 L CB 0.128 41.964 42.059 -0.373 0.000 1.216 153 L HN 0.377 nan 8.230 nan 0.000 0.481 154 P HA -0.094 nan 4.420 nan 0.000 0.260 154 P C 1.110 178.426 177.300 0.026 0.000 1.172 154 P CA -0.045 63.093 63.100 0.062 0.000 0.760 154 P CB 0.586 32.356 31.700 0.118 0.000 0.773 155 V N 4.496 124.429 119.914 0.032 0.000 2.313 155 V HA -0.297 3.854 4.120 0.053 0.000 0.253 155 V C 2.095 178.188 176.094 -0.001 0.000 1.070 155 V CA 2.184 64.528 62.300 0.073 0.000 1.057 155 V CB -1.197 30.693 31.823 0.112 0.000 0.653 155 V HN 0.591 nan 8.190 nan 0.000 0.450 156 I N -0.906 119.600 120.570 -0.106 0.000 2.335 156 I HA -0.238 3.963 4.170 0.053 0.000 0.251 156 I C 2.147 178.073 176.117 -0.318 0.000 1.129 156 I CA 1.750 62.910 61.300 -0.233 0.000 1.402 156 I CB -0.474 37.335 38.000 -0.318 0.000 1.069 156 I HN 0.294 nan 8.210 nan 0.000 0.424 157 Y N -0.095 120.041 120.300 -0.273 0.000 2.243 157 Y HA -0.070 4.511 4.550 0.052 0.000 0.293 157 Y C 2.571 178.107 175.900 -0.606 0.000 1.124 157 Y CA 1.550 59.311 58.100 -0.565 0.000 1.159 157 Y CB -0.914 37.205 38.460 -0.568 0.000 1.008 157 Y HN 0.004 nan 8.280 nan 0.000 0.527 158 V N 0.355 120.218 119.914 -0.086 0.000 2.324 158 V HA -0.363 3.789 4.120 0.053 0.000 0.250 158 V C 2.147 178.361 176.094 0.200 0.000 1.060 158 V CA 2.121 64.478 62.300 0.094 0.000 1.042 158 V CB -0.644 31.311 31.823 0.219 0.000 0.650 158 V HN 0.354 nan 8.190 nan 0.000 0.450 159 K N 0.011 120.466 120.400 0.093 0.000 2.002 159 K HA -0.119 4.233 4.320 0.053 0.000 0.209 159 K C 2.156 178.796 176.600 0.067 0.000 1.048 159 K CA 1.516 57.877 56.287 0.122 0.000 0.930 159 K CB -0.457 31.934 32.500 -0.182 0.000 0.714 159 K HN 0.337 nan 8.250 nan 0.000 0.438 160 L N 0.141 121.315 121.223 -0.082 0.000 2.079 160 L HA -0.229 4.143 4.340 0.053 0.000 0.210 160 L C 2.455 179.414 176.870 0.148 0.000 1.081 160 L CA 1.205 56.011 54.840 -0.057 0.000 0.752 160 L CB -0.550 41.436 42.059 -0.121 0.000 0.896 160 L HN 0.183 nan 8.230 nan 0.000 0.433 161 Y N -1.367 118.974 120.300 0.068 0.000 2.176 161 Y HA -0.101 4.480 4.550 0.052 0.000 0.291 161 Y C 2.619 178.530 175.900 0.018 0.000 1.122 161 Y CA 0.436 58.554 58.100 0.029 0.000 1.128 161 Y CB -0.721 37.751 38.460 0.019 0.000 1.005 161 Y HN 0.030 nan 8.280 nan 0.000 0.509 162 M N -0.972 118.793 119.600 0.276 0.000 2.065 162 M HA -0.274 4.238 4.480 0.053 0.000 0.259 162 M C 2.261 178.634 176.300 0.120 0.000 1.071 162 M CA 1.693 57.136 55.300 0.237 0.000 1.109 162 M CB -1.707 31.206 32.600 0.521 0.000 1.313 162 M HN 0.376 nan 8.290 nan 0.000 0.408 163 Y N 1.516 121.620 120.300 -0.327 0.000 2.102 163 Y HA -0.326 4.256 4.550 0.053 0.000 0.280 163 Y C 2.424 178.174 175.900 -0.249 0.000 1.178 163 Y CA 2.261 59.933 58.100 -0.714 0.000 1.146 163 Y CB -0.439 37.414 38.460 -1.011 0.000 0.968 163 Y HN 0.367 nan 8.280 nan 0.000 0.504 164 Q N -0.602 119.196 119.800 -0.004 0.000 2.170 164 Q HA -0.172 4.199 4.340 0.053 0.000 0.203 164 Q C 2.152 178.102 176.000 -0.084 0.000 0.976 164 Q CA 1.450 57.226 55.803 -0.045 0.000 0.858 164 Q CB -0.286 28.473 28.738 0.035 0.000 0.907 164 Q HN 0.559 nan 8.270 nan 0.000 0.433 165 L N -0.479 120.696 121.223 -0.080 0.000 2.005 165 L HA -0.108 4.264 4.340 0.053 0.000 0.207 165 L C 1.842 178.630 176.870 -0.138 0.000 1.072 165 L CA 1.726 56.482 54.840 -0.140 0.000 0.744 165 L CB -0.687 41.237 42.059 -0.225 0.000 0.895 165 L HN 0.038 nan 8.230 nan 0.000 0.433 166 F N 0.600 120.453 119.950 -0.163 0.000 2.192 166 F HA -0.195 4.363 4.527 0.052 0.000 0.301 166 F C 2.844 178.517 175.800 -0.211 0.000 1.079 166 F CA 1.892 59.796 58.000 -0.159 0.000 1.303 166 F CB -0.560 38.370 39.000 -0.118 0.000 1.024 166 F HN 0.200 nan 8.300 nan 0.000 0.494 167 R N 0.146 120.575 120.500 -0.118 0.000 2.090 167 R HA -0.128 4.244 4.340 0.053 0.000 0.228 167 R C 2.478 178.683 176.300 -0.158 0.000 1.110 167 R CA 1.537 57.520 56.100 -0.194 0.000 0.973 167 R CB -0.294 29.775 30.300 -0.385 0.000 0.869 167 R HN 0.356 nan 8.270 nan 0.000 0.440 168 S N 0.444 116.079 115.700 -0.109 0.000 2.368 168 S HA -0.114 4.388 4.470 0.053 0.000 0.224 168 S C 1.966 176.503 174.600 -0.105 0.000 1.029 168 S CA 0.625 58.747 58.200 -0.130 0.000 0.988 168 S CB -0.339 62.886 63.200 0.041 0.000 0.838 168 S HN 0.183 nan 8.310 nan 0.000 0.462 169 L N 2.609 123.739 121.223 -0.154 0.000 1.970 169 L HA 0.091 4.462 4.340 0.053 0.000 0.212 169 L C 3.101 179.779 176.870 -0.321 0.000 1.071 169 L CA 1.718 56.347 54.840 -0.351 0.000 0.751 169 L CB -1.786 40.103 42.059 -0.283 0.000 0.889 169 L HN 0.441 nan 8.230 nan 0.000 0.432 170 A N -1.847 120.909 122.820 -0.107 0.000 1.997 170 A HA -0.333 4.019 4.320 0.053 0.000 0.221 170 A C 2.288 179.864 177.584 -0.014 0.000 1.172 170 A CA 2.209 54.241 52.037 -0.009 0.000 0.645 170 A CB -1.034 18.000 19.000 0.056 0.000 0.813 170 A HN 0.575 nan 8.150 nan 0.000 0.454 171 Y N 0.880 121.059 120.300 -0.202 0.000 2.117 171 Y HA -0.140 4.441 4.550 0.053 0.000 0.277 171 Y C 2.306 178.213 175.900 0.013 0.000 1.104 171 Y CA 1.965 59.955 58.100 -0.183 0.000 1.089 171 Y CB -0.365 37.824 38.460 -0.452 0.000 0.999 171 Y HN 0.359 nan 8.280 nan 0.000 0.480 172 I N -1.250 119.267 120.570 -0.088 0.000 2.145 172 I HA -0.405 3.797 4.170 0.053 0.000 0.244 172 I C 2.116 178.324 176.117 0.152 0.000 1.075 172 I CA 2.324 63.656 61.300 0.053 0.000 1.332 172 I CB -1.293 36.883 38.000 0.293 0.000 1.033 172 I HN 0.375 nan 8.210 nan 0.000 0.410 173 H N 1.621 120.702 119.070 0.018 0.000 2.353 173 H HA -0.167 4.420 4.556 0.053 0.000 0.298 173 H C 2.723 178.010 175.328 -0.069 0.000 1.103 173 H CA 1.603 57.657 56.048 0.011 0.000 1.293 173 H CB -0.114 29.667 29.762 0.033 0.000 1.372 173 H HN 0.622 nan 8.280 nan 0.000 0.501 174 S N 0.678 116.341 115.700 -0.062 0.000 2.462 174 S HA -0.179 4.322 4.470 0.053 0.000 0.243 174 S C 1.219 175.594 174.600 -0.375 0.000 1.003 174 S CA 1.148 59.188 58.200 -0.266 0.000 0.970 174 S CB -0.424 62.507 63.200 -0.447 0.000 0.762 174 S HN 0.258 nan 8.310 nan 0.000 0.510 175 F N 1.628 121.525 119.950 -0.089 0.000 2.641 175 F HA 0.486 5.045 4.527 0.052 0.000 0.302 175 F C 1.924 177.701 175.800 -0.039 0.000 1.098 175 F CA -0.600 57.349 58.000 -0.087 0.000 1.318 175 F CB 0.037 38.944 39.000 -0.155 0.000 1.035 175 F HN 0.333 nan 8.300 nan 0.000 0.551 176 G N 0.383 109.246 108.800 0.104 0.000 2.220 176 G HA2 -0.306 3.685 3.960 0.053 0.000 0.269 176 G HA3 -0.306 3.685 3.960 0.053 0.000 0.269 176 G C 0.526 175.471 174.900 0.075 0.000 0.977 176 G CA 0.035 45.170 45.100 0.058 0.000 0.634 176 G HN 0.175 nan 8.290 nan 0.000 0.539 177 I N 0.800 121.460 120.570 0.150 0.000 2.648 177 I HA 0.322 4.523 4.170 0.053 0.000 0.284 177 I C 0.926 177.180 176.117 0.229 0.000 1.153 177 I CA -0.287 61.116 61.300 0.172 0.000 1.426 177 I CB 0.850 38.978 38.000 0.213 0.000 1.381 177 I HN 0.269 nan 8.210 nan 0.000 0.571 178 C N 6.947 126.354 119.300 0.180 0.000 2.408 178 C HA 0.309 4.801 4.460 0.053 0.000 0.321 178 C C 1.761 176.875 174.990 0.206 0.000 1.245 178 C CA -0.580 58.559 59.018 0.202 0.000 1.523 178 C CB 0.630 28.428 27.740 0.097 0.000 2.178 178 C HN 0.883 nan 8.230 nan 0.000 0.488 179 H N 3.312 122.459 119.070 0.128 0.000 2.326 179 H HA 0.030 4.617 4.556 0.051 0.000 0.301 179 H C 1.065 176.381 175.328 -0.020 0.000 1.081 179 H CA 2.037 58.053 56.048 -0.053 0.000 1.334 179 H CB 0.070 29.734 29.762 -0.162 0.000 1.385 179 H HN 0.855 nan 8.280 nan 0.000 0.504 180 R N 0.415 121.054 120.500 0.231 0.000 3.525 180 R HA -0.164 4.207 4.340 0.053 0.000 0.276 180 R C -0.424 175.976 176.300 0.167 0.000 1.116 180 R CA 0.972 57.170 56.100 0.163 0.000 0.745 180 R CB -1.464 28.903 30.300 0.113 0.000 1.185 180 R HN 0.555 nan 8.270 nan 0.000 0.454 181 D N -0.224 120.366 120.400 0.316 0.000 3.603 181 D HA -0.016 4.655 4.640 0.053 0.000 0.284 181 D C -0.336 176.004 176.300 0.066 0.000 1.200 181 D CA -0.276 53.875 54.000 0.252 0.000 0.850 181 D CB 0.256 41.169 40.800 0.189 0.000 1.770 181 D HN 0.004 nan 8.370 nan 0.000 0.383 182 I N 2.880 123.343 120.570 -0.179 0.000 2.680 182 I HA 0.051 4.253 4.170 0.053 0.000 0.286 182 I C 0.572 176.495 176.117 -0.323 0.000 1.144 182 I CA 1.061 62.079 61.300 -0.470 0.000 1.370 182 I CB -0.151 37.631 38.000 -0.363 0.000 1.420 182 I HN 0.120 nan 8.210 nan 0.000 0.540 183 K N 8.129 128.293 120.400 -0.393 0.000 2.508 183 K HA 0.469 4.821 4.320 0.053 0.000 0.260 183 K C -2.445 173.855 176.600 -0.500 0.000 0.949 183 K CA -1.336 54.593 56.287 -0.595 0.000 0.834 183 K CB 2.862 35.153 32.500 -0.348 0.000 1.365 183 K HN -0.069 nan 8.250 nan 0.000 0.437 184 P HA -0.184 nan 4.420 nan 0.000 0.217 184 P C 0.465 177.679 177.300 -0.145 0.000 1.148 184 P CA 1.373 64.314 63.100 -0.265 0.000 0.834 184 P CB 0.254 31.876 31.700 -0.131 0.000 0.783 185 Q N -1.245 118.439 119.800 -0.194 0.000 2.170 185 Q HA -0.076 4.296 4.340 0.053 0.000 0.203 185 Q C 1.130 177.045 176.000 -0.141 0.000 0.976 185 Q CA 1.098 56.772 55.803 -0.214 0.000 0.858 185 Q CB -0.522 28.001 28.738 -0.360 0.000 0.907 185 Q HN 0.293 nan 8.270 nan 0.000 0.433 186 N N -0.391 118.222 118.700 -0.146 0.000 2.251 186 N HA 0.074 4.845 4.740 0.053 0.000 0.217 186 N C -0.873 174.561 175.510 -0.126 0.000 1.124 186 N CA 0.083 53.074 53.050 -0.099 0.000 0.843 186 N CB 0.641 39.103 38.487 -0.040 0.000 1.024 186 N HN 0.113 nan 8.380 nan 0.000 0.501 187 L N 1.846 122.974 121.223 -0.158 0.000 2.475 187 L HA 0.350 4.722 4.340 0.053 0.000 0.253 187 L C -0.038 176.731 176.870 -0.168 0.000 1.137 187 L CA -0.245 54.490 54.840 -0.176 0.000 1.058 187 L CB -0.027 41.903 42.059 -0.216 0.000 1.382 187 L HN -0.035 nan 8.230 nan 0.000 0.416 188 L N 3.058 124.203 121.223 -0.129 0.000 2.506 188 L HA 0.174 4.545 4.340 0.053 0.000 0.281 188 L C -0.509 176.247 176.870 -0.190 0.000 1.228 188 L CA -0.017 54.737 54.840 -0.142 0.000 0.850 188 L CB 0.195 42.188 42.059 -0.111 0.000 1.110 188 L HN 0.301 nan 8.230 nan 0.000 0.496 189 L N -0.077 121.015 121.223 -0.220 0.000 2.516 189 L HA 0.436 4.808 4.340 0.053 0.000 0.267 189 L C -0.756 176.002 176.870 -0.186 0.000 0.957 189 L CA -0.644 54.045 54.840 -0.252 0.000 0.860 189 L CB 1.262 43.035 42.059 -0.477 0.000 1.265 189 L HN 0.318 nan 8.230 nan 0.000 0.403 190 D N 5.701 126.025 120.400 -0.128 0.000 2.338 190 D HA 0.192 4.863 4.640 0.053 0.000 0.255 190 D C -1.576 174.700 176.300 -0.041 0.000 1.237 190 D CA -1.380 52.568 54.000 -0.086 0.000 0.883 190 D CB 1.852 42.616 40.800 -0.061 0.000 1.087 190 D HN 0.493 nan 8.370 nan 0.000 0.485 191 P HA -0.212 nan 4.420 nan 0.000 0.213 191 P C 0.593 177.911 177.300 0.029 0.000 1.170 191 P CA 1.412 64.504 63.100 -0.014 0.000 0.902 191 P CB 0.010 31.693 31.700 -0.029 0.000 0.789 192 D N -0.926 119.489 120.400 0.025 0.000 2.390 192 D HA -0.075 4.596 4.640 0.053 0.000 0.235 192 D C 1.236 177.565 176.300 0.048 0.000 1.040 192 D CA 1.251 55.275 54.000 0.041 0.000 0.923 192 D CB -0.977 39.841 40.800 0.031 0.000 0.886 192 D HN 0.331 nan 8.370 nan 0.000 0.532 193 T N -5.196 109.390 114.554 0.053 0.000 2.966 193 T HA 0.477 4.859 4.350 0.053 0.000 0.254 193 T C 1.373 176.126 174.700 0.088 0.000 0.961 193 T CA 0.187 62.316 62.100 0.049 0.000 0.915 193 T CB 0.004 68.882 68.868 0.017 0.000 1.186 193 T HN 0.486 nan 8.240 nan 0.000 0.505 194 A N 0.481 123.390 122.820 0.147 0.000 2.860 194 A HA -0.077 4.274 4.320 0.053 0.000 0.267 194 A C 0.298 178.004 177.584 0.202 0.000 1.421 194 A CA 0.702 52.914 52.037 0.291 0.000 0.831 194 A CB -2.572 16.604 19.000 0.294 0.000 1.041 194 A HN 0.809 nan 8.150 nan 0.000 0.623 195 V N 0.901 120.860 119.914 0.076 0.000 2.334 195 V HA 0.476 4.627 4.120 0.053 0.000 0.267 195 V C 0.426 176.498 176.094 -0.037 0.000 1.040 195 V CA 0.370 62.676 62.300 0.010 0.000 0.866 195 V CB 1.206 33.012 31.823 -0.028 0.000 1.019 195 V HN 0.655 nan 8.190 nan 0.000 0.468 196 L N 6.822 128.023 121.223 -0.037 0.000 2.292 196 L HA 0.553 4.925 4.340 0.053 0.000 0.284 196 L C -0.152 176.674 176.870 -0.074 0.000 1.065 196 L CA -0.077 54.701 54.840 -0.103 0.000 0.806 196 L CB 0.603 42.594 42.059 -0.114 0.000 1.175 196 L HN 0.514 nan 8.230 nan 0.000 0.431 197 K N 5.571 125.924 120.400 -0.078 0.000 2.324 197 K HA 0.419 4.771 4.320 0.053 0.000 0.253 197 K C -1.245 175.349 176.600 -0.010 0.000 0.932 197 K CA -0.889 55.381 56.287 -0.028 0.000 0.799 197 K CB 2.558 35.040 32.500 -0.030 0.000 1.154 197 K HN 0.477 nan 8.250 nan 0.000 0.425 198 L N 3.537 124.794 121.223 0.056 0.000 2.349 198 L HA 0.302 4.673 4.340 0.053 0.000 0.275 198 L C -0.311 176.669 176.870 0.183 0.000 1.115 198 L CA 0.051 54.925 54.840 0.056 0.000 0.820 198 L CB 0.431 42.523 42.059 0.054 0.000 1.135 198 L HN 0.940 nan 8.230 nan 0.000 0.445 199 C N 1.895 121.264 119.300 0.114 0.000 3.119 199 C HA 0.615 5.107 4.460 0.053 0.000 0.359 199 C C -0.159 174.920 174.990 0.149 0.000 1.486 199 C CA -0.812 58.318 59.018 0.186 0.000 1.556 199 C CB 1.507 29.303 27.740 0.094 0.000 2.063 199 C HN 0.992 nan 8.230 nan 0.000 0.454 200 D N -0.143 120.359 120.400 0.171 0.000 3.763 200 D HA -0.175 4.496 4.640 0.053 0.000 0.232 200 D C -0.687 175.548 176.300 -0.108 0.000 1.108 200 D CA 0.497 54.551 54.000 0.089 0.000 1.117 200 D CB -0.552 40.276 40.800 0.047 0.000 0.846 200 D HN 0.644 nan 8.370 nan 0.000 0.405 201 F N 0.957 120.845 119.950 -0.103 0.000 2.713 201 F HA 0.291 4.850 4.527 0.054 0.000 0.294 201 F C 2.089 177.798 175.800 -0.151 0.000 1.152 201 F CA 0.248 58.121 58.000 -0.211 0.000 1.385 201 F CB 0.549 39.489 39.000 -0.100 0.000 0.981 201 F HN 0.349 nan 8.300 nan 0.000 0.514 202 G N 0.081 108.877 108.800 -0.006 0.000 2.433 202 G HA2 -0.256 3.735 3.960 0.053 0.000 0.216 202 G HA3 -0.256 3.735 3.960 0.053 0.000 0.216 202 G C 1.675 176.494 174.900 -0.136 0.000 1.186 202 G CA 1.019 46.122 45.100 0.006 0.000 0.779 202 G HN 0.405 nan 8.290 nan 0.000 0.543 203 S N 0.163 115.719 115.700 -0.239 0.000 2.710 203 S HA 0.630 5.132 4.470 0.053 0.000 0.224 203 S C 0.756 175.294 174.600 -0.105 0.000 0.948 203 S CA 0.264 58.352 58.200 -0.186 0.000 0.949 203 S CB 0.043 63.132 63.200 -0.184 0.000 0.778 203 S HN 0.575 nan 8.310 nan 0.000 0.498 204 A N 1.593 124.347 122.820 -0.111 0.000 2.301 204 A HA 0.690 5.041 4.320 0.053 0.000 0.298 204 A C 0.005 177.617 177.584 0.047 0.000 1.185 204 A CA -0.691 51.320 52.037 -0.043 0.000 0.830 204 A CB 0.804 19.770 19.000 -0.057 0.000 1.112 204 A HN 0.529 nan 8.150 nan 0.000 0.508 205 K N 1.897 122.336 120.400 0.066 0.000 2.480 205 K HA 0.379 4.730 4.320 0.053 0.000 0.258 205 K C -1.028 175.608 176.600 0.059 0.000 0.990 205 K CA -0.552 55.773 56.287 0.063 0.000 0.857 205 K CB 1.634 34.169 32.500 0.059 0.000 1.384 205 K HN 0.727 nan 8.250 nan 0.000 0.446 206 Q N 3.340 123.164 119.800 0.041 0.000 2.406 206 Q HA 0.248 4.619 4.340 0.053 0.000 0.242 206 Q C -0.656 175.341 176.000 -0.006 0.000 1.036 206 Q CA -0.421 55.400 55.803 0.030 0.000 0.904 206 Q CB 0.441 29.195 28.738 0.026 0.000 1.244 206 Q HN 0.452 nan 8.270 nan 0.000 0.478 207 L N 4.724 125.928 121.223 -0.032 0.000 2.500 207 L HA 0.119 4.490 4.340 0.053 0.000 0.272 207 L C 0.051 176.876 176.870 -0.075 0.000 1.149 207 L CA -0.398 54.387 54.840 -0.092 0.000 0.897 207 L CB -0.331 41.635 42.059 -0.154 0.000 1.178 207 L HN 0.327 nan 8.230 nan 0.000 0.473 208 V N 1.581 121.451 119.914 -0.073 0.000 2.483 208 V HA 0.491 4.643 4.120 0.053 0.000 0.295 208 V C 0.227 176.279 176.094 -0.071 0.000 1.035 208 V CA -1.077 61.191 62.300 -0.054 0.000 0.896 208 V CB 1.632 33.434 31.823 -0.035 0.000 0.986 208 V HN 0.789 nan 8.190 nan 0.000 0.447 209 R N 2.481 122.946 120.500 -0.058 0.000 2.438 209 R HA 0.517 4.889 4.340 0.053 0.000 0.287 209 R C 1.042 177.314 176.300 -0.047 0.000 1.077 209 R CA 0.919 56.983 56.100 -0.059 0.000 1.034 209 R CB 0.727 30.999 30.300 -0.047 0.000 0.993 209 R HN 1.674 nan 8.270 nan 0.000 0.459 210 G N 2.845 111.615 108.800 -0.050 0.000 2.134 210 G HA2 -0.218 3.773 3.960 0.053 0.000 0.209 210 G HA3 -0.218 3.773 3.960 0.053 0.000 0.209 210 G C -0.645 174.233 174.900 -0.037 0.000 0.993 210 G CA 0.024 45.102 45.100 -0.037 0.000 0.669 210 G HN 0.608 nan 8.290 nan 0.000 0.519 211 E N -0.029 120.140 120.200 -0.052 0.000 2.287 211 E HA 0.461 4.842 4.350 0.053 0.000 0.274 211 E C -2.855 173.704 176.600 -0.069 0.000 0.896 211 E CA -1.674 54.697 56.400 -0.049 0.000 0.788 211 E CB 2.468 32.142 29.700 -0.043 0.000 1.244 211 E HN 0.104 nan 8.360 nan 0.000 0.408 212 P HA 0.127 nan 4.420 nan 0.000 0.276 212 P C -1.027 176.234 177.300 -0.064 0.000 1.243 212 P CA -0.418 62.649 63.100 -0.056 0.000 0.768 212 P CB 0.573 32.258 31.700 -0.026 0.000 0.856 213 N N 2.103 120.745 118.700 -0.098 0.000 2.499 213 N HA 0.079 4.850 4.740 0.053 0.000 0.281 213 N C 1.339 176.820 175.510 -0.049 0.000 1.098 213 N CA -0.345 52.656 53.050 -0.082 0.000 0.979 213 N CB 1.227 39.628 38.487 -0.143 0.000 1.121 213 N HN 0.085 nan 8.380 nan 0.000 0.466 214 V N 1.881 121.708 119.914 -0.145 0.000 2.282 214 V HA -0.230 3.922 4.120 0.053 0.000 0.227 214 V C 1.509 177.463 176.094 -0.233 0.000 0.985 214 V CA 2.451 64.606 62.300 -0.241 0.000 1.002 214 V CB -1.121 30.397 31.823 -0.509 0.000 0.655 214 V HN 0.859 nan 8.190 nan 0.000 0.484 215 S N -1.466 113.933 115.700 -0.501 0.000 4.997 215 S HA 0.147 4.648 4.470 0.053 0.000 0.169 215 S C 0.509 174.933 174.600 -0.293 0.000 1.122 215 S CA 0.183 58.211 58.200 -0.287 0.000 1.305 215 S CB -0.589 62.518 63.200 -0.154 0.000 1.806 215 S HN 1.047 nan 8.310 nan 0.000 0.547 216 Y N 4.879 125.182 120.300 0.005 0.000 3.036 216 Y HA 0.387 4.965 4.550 0.048 0.000 0.354 216 Y C 0.200 176.086 175.900 -0.023 0.000 1.267 216 Y CA -0.586 57.504 58.100 -0.016 0.000 1.606 216 Y CB -0.920 37.533 38.460 -0.012 0.000 1.164 216 Y HN 0.654 nan 8.280 nan 0.000 0.587 217 I N -0.711 119.925 120.570 0.109 0.000 2.070 217 I HA 0.326 4.528 4.170 0.053 0.000 0.312 217 I C 0.548 176.668 176.117 0.005 0.000 2.686 217 I CA -1.607 59.721 61.300 0.047 0.000 1.016 217 I CB -0.828 37.194 38.000 0.037 0.000 2.003 217 I HN 0.898 nan 8.210 nan 0.000 0.648 218 C N 0.115 119.420 119.300 0.009 0.000 0.168 218 C HA 0.018 4.510 4.460 0.053 0.000 0.017 218 C C 1.251 176.268 174.990 0.045 0.000 0.171 218 C CA 1.480 60.520 59.018 0.038 0.000 0.499 218 C CB -1.875 25.888 27.740 0.039 0.000 3.212 218 C HN 1.089 nan 8.230 nan 0.000 1.118 219 S N -0.769 114.985 115.700 0.090 0.000 2.811 219 S HA 0.610 5.112 4.470 0.053 0.000 0.311 219 S C 0.332 174.960 174.600 0.047 0.000 1.152 219 S CA -0.341 57.918 58.200 0.098 0.000 0.864 219 S CB 1.637 64.963 63.200 0.211 0.000 1.226 219 S HN 0.713 nan 8.310 nan 0.000 0.541 220 R N 1.047 121.543 120.500 -0.007 0.000 2.151 220 R HA -0.038 4.334 4.340 0.053 0.000 0.220 220 R C 1.420 177.570 176.300 -0.249 0.000 1.120 220 R CA 1.906 57.889 56.100 -0.194 0.000 0.882 220 R CB -1.598 28.467 30.300 -0.392 0.000 0.806 220 R HN 0.688 nan 8.270 nan 0.000 0.440 221 Y N -0.715 119.412 120.300 -0.288 0.000 2.616 221 Y HA 0.056 4.641 4.550 0.059 0.000 0.296 221 Y C 0.567 176.068 175.900 -0.664 0.000 1.154 221 Y CA 0.214 57.991 58.100 -0.539 0.000 1.325 221 Y CB -0.306 37.647 38.460 -0.844 0.000 1.007 221 Y HN 0.149 nan 8.280 nan 0.000 0.542 222 Y N -0.760 119.701 120.300 0.269 0.000 2.716 222 Y HA 0.384 4.967 4.550 0.055 0.000 0.260 222 Y C 0.504 176.543 175.900 0.232 0.000 1.141 222 Y CA -1.345 56.901 58.100 0.243 0.000 1.168 222 Y CB 0.047 38.598 38.460 0.152 0.000 1.189 222 Y HN -0.200 nan 8.280 nan 0.000 0.549 223 R N 1.082 121.719 120.500 0.227 0.000 2.457 223 R HA 0.751 5.123 4.340 0.053 0.000 0.284 223 R C 0.059 176.372 176.300 0.022 0.000 1.024 223 R CA -0.416 55.740 56.100 0.094 0.000 1.025 223 R CB 0.839 31.123 30.300 -0.025 0.000 1.063 223 R HN 0.303 nan 8.270 nan 0.000 0.493 224 A N 4.334 127.034 122.820 -0.200 0.000 2.286 224 A HA 0.356 4.707 4.320 0.053 0.000 0.286 224 A C -1.880 175.269 177.584 -0.725 0.000 1.097 224 A CA -1.561 50.040 52.037 -0.727 0.000 0.821 224 A CB 0.308 18.967 19.000 -0.567 0.000 1.076 224 A HN 0.608 nan 8.150 nan 0.000 0.490 225 P HA -0.246 nan 4.420 nan 0.000 0.213 225 P C 1.378 178.443 177.300 -0.391 0.000 1.170 225 P CA 1.880 64.563 63.100 -0.695 0.000 0.902 225 P CB -0.011 31.261 31.700 -0.714 0.000 0.789 226 E N -0.101 119.934 120.200 -0.276 0.000 2.097 226 E HA -0.217 4.164 4.350 0.053 0.000 0.196 226 E C 1.981 178.477 176.600 -0.173 0.000 1.000 226 E CA 1.406 57.741 56.400 -0.107 0.000 0.804 226 E CB -1.530 28.110 29.700 -0.100 0.000 0.740 226 E HN 0.164 nan 8.360 nan 0.000 0.454 227 L N 0.955 121.991 121.223 -0.312 0.000 2.131 227 L HA -0.067 4.305 4.340 0.053 0.000 0.210 227 L C 2.537 179.255 176.870 -0.253 0.000 1.092 227 L CA 1.324 55.964 54.840 -0.333 0.000 0.759 227 L CB -0.281 41.554 42.059 -0.373 0.000 0.903 227 L HN 0.151 nan 8.230 nan 0.000 0.435 228 I N -2.444 117.934 120.570 -0.319 0.000 2.876 228 I HA -0.192 4.010 4.170 0.053 0.000 0.264 228 I C 1.089 177.016 176.117 -0.317 0.000 1.204 228 I CA 0.429 61.525 61.300 -0.339 0.000 1.485 228 I CB -0.103 37.610 38.000 -0.477 0.000 1.103 228 I HN 0.078 nan 8.210 nan 0.000 0.446 229 F N 1.459 121.276 119.950 -0.222 0.000 2.693 229 F HA 0.283 4.827 4.527 0.027 0.000 0.303 229 F C 1.594 177.349 175.800 -0.076 0.000 1.143 229 F CA -0.376 57.457 58.000 -0.278 0.000 1.389 229 F CB -0.796 37.897 39.000 -0.512 0.000 1.060 229 F HN 0.092 nan 8.300 nan 0.000 0.535 230 G N 1.277 110.120 108.800 0.072 0.000 2.370 230 G HA2 -0.063 3.928 3.960 0.053 0.000 0.293 230 G HA3 -0.063 3.928 3.960 0.053 0.000 0.293 230 G C 0.586 175.529 174.900 0.071 0.000 0.992 230 G CA 0.004 45.142 45.100 0.063 0.000 1.247 230 G HN 0.683 nan 8.290 nan 0.000 0.505 231 A N 0.330 123.163 122.820 0.022 0.000 2.296 231 A HA 0.919 5.271 4.320 0.053 0.000 0.276 231 A C 1.434 179.111 177.584 0.154 0.000 1.356 231 A CA 1.185 53.270 52.037 0.081 0.000 0.825 231 A CB 0.856 19.904 19.000 0.080 0.000 1.308 231 A HN 1.713 nan 8.150 nan 0.000 0.515 232 T N -2.515 112.180 114.554 0.236 0.000 3.521 232 T HA 0.007 4.389 4.350 0.053 0.000 0.284 232 T C -0.358 174.357 174.700 0.024 0.000 0.876 232 T CA 0.703 62.906 62.100 0.172 0.000 0.803 232 T CB -0.351 68.556 68.868 0.065 0.000 1.232 232 T HN 0.825 nan 8.240 nan 0.000 0.814 233 D N 1.114 121.536 120.400 0.037 0.000 2.623 233 D HA 0.146 4.817 4.640 0.053 0.000 0.252 233 D C 0.293 176.552 176.300 -0.068 0.000 1.294 233 D CA -0.466 53.491 54.000 -0.071 0.000 0.824 233 D CB -0.804 39.979 40.800 -0.028 0.000 1.070 233 D HN 0.660 nan 8.370 nan 0.000 0.487 234 Y N 0.944 121.220 120.300 -0.040 0.000 2.411 234 Y HA 0.401 4.984 4.550 0.055 0.000 0.333 234 Y C 1.122 176.998 175.900 -0.040 0.000 1.186 234 Y CA -0.813 57.263 58.100 -0.041 0.000 1.381 234 Y CB 0.370 38.801 38.460 -0.048 0.000 1.273 234 Y HN -0.077 nan 8.280 nan 0.000 0.546 235 T N -0.582 114.015 114.554 0.073 0.000 2.833 235 T HA 0.197 4.578 4.350 0.053 0.000 0.292 235 T C 0.979 175.699 174.700 0.034 0.000 1.031 235 T CA -0.191 61.902 62.100 -0.011 0.000 0.937 235 T CB 0.690 69.553 68.868 -0.009 0.000 1.256 235 T HN 0.718 nan 8.240 nan 0.000 0.551 236 S N 0.502 116.149 115.700 -0.088 0.000 2.555 236 S HA -0.035 4.467 4.470 0.053 0.000 0.230 236 S C 2.212 176.777 174.600 -0.060 0.000 0.978 236 S CA 0.806 58.868 58.200 -0.231 0.000 0.934 236 S CB -0.744 62.034 63.200 -0.703 0.000 0.766 236 S HN 0.884 nan 8.310 nan 0.000 0.533 237 S N 2.561 118.289 115.700 0.047 0.000 2.465 237 S HA -0.141 4.361 4.470 0.053 0.000 0.241 237 S C 1.802 176.522 174.600 0.200 0.000 1.000 237 S CA 1.013 59.298 58.200 0.143 0.000 0.964 237 S CB -1.013 62.263 63.200 0.126 0.000 0.763 237 S HN 0.769 nan 8.310 nan 0.000 0.512 238 I N -0.130 120.545 120.570 0.175 0.000 2.226 238 I HA -0.108 4.093 4.170 0.053 0.000 0.245 238 I C 1.786 178.048 176.117 0.241 0.000 1.100 238 I CA 1.765 63.168 61.300 0.171 0.000 1.374 238 I CB -0.660 37.402 38.000 0.102 0.000 1.057 238 I HN 0.001 nan 8.210 nan 0.000 0.413 239 D N 1.511 122.056 120.400 0.243 0.000 2.144 239 D HA -0.112 4.560 4.640 0.053 0.000 0.199 239 D C 2.510 178.942 176.300 0.221 0.000 0.984 239 D CA 1.303 55.447 54.000 0.240 0.000 0.834 239 D CB -0.273 40.748 40.800 0.369 0.000 0.955 239 D HN 0.302 nan 8.370 nan 0.000 0.465 240 V N 0.709 120.804 119.914 0.302 0.000 2.407 240 V HA -0.192 3.959 4.120 0.053 0.000 0.248 240 V C 2.082 178.343 176.094 0.278 0.000 1.055 240 V CA 1.146 63.633 62.300 0.312 0.000 1.049 240 V CB -0.393 31.645 31.823 0.358 0.000 0.662 240 V HN 0.428 nan 8.190 nan 0.000 0.455 241 W N 0.605 121.979 121.300 0.123 0.000 2.436 241 W HA -0.113 4.584 4.660 0.061 0.000 0.284 241 W C 2.263 178.859 176.519 0.127 0.000 1.225 241 W CA 1.539 58.955 57.345 0.117 0.000 1.271 241 W CB -0.108 29.400 29.460 0.080 0.000 1.114 241 W HN 0.337 nan 8.180 nan 0.000 0.559 242 S N 0.820 116.700 115.700 0.299 0.000 2.395 242 S HA -0.049 4.453 4.470 0.053 0.000 0.225 242 S C 2.117 176.721 174.600 0.006 0.000 1.027 242 S CA 1.225 59.554 58.200 0.214 0.000 0.965 242 S CB -0.546 62.760 63.200 0.176 0.000 0.812 242 S HN 0.288 nan 8.310 nan 0.000 0.482 243 A N 1.666 124.430 122.820 -0.094 0.000 1.930 243 A HA 0.127 4.478 4.320 0.053 0.000 0.217 243 A C 2.288 179.753 177.584 -0.199 0.000 1.175 243 A CA 1.571 53.440 52.037 -0.281 0.000 0.627 243 A CB -1.343 17.321 19.000 -0.559 0.000 0.815 243 A HN 0.500 nan 8.150 nan 0.000 0.443 244 G N -0.531 108.200 108.800 -0.114 0.000 2.446 244 G HA2 -0.288 3.703 3.960 0.053 0.000 0.217 244 G HA3 -0.288 3.703 3.960 0.053 0.000 0.217 244 G C 1.594 176.409 174.900 -0.142 0.000 1.168 244 G CA 1.395 46.420 45.100 -0.125 0.000 0.771 244 G HN 0.534 nan 8.290 nan 0.000 0.551 245 C N 0.035 119.249 119.300 -0.144 0.000 2.442 245 C HA -0.033 4.458 4.460 0.053 0.000 0.279 245 C C 2.992 177.993 174.990 0.019 0.000 1.237 245 C CA 0.684 59.671 59.018 -0.051 0.000 1.722 245 C CB -1.170 26.657 27.740 0.144 0.000 2.056 245 C HN 0.292 nan 8.230 nan 0.000 0.469 246 V N 1.489 121.419 119.914 0.027 0.000 2.313 246 V HA -0.262 3.890 4.120 0.053 0.000 0.253 246 V C 2.374 178.454 176.094 -0.024 0.000 1.070 246 V CA 2.322 64.598 62.300 -0.040 0.000 1.057 246 V CB -0.887 30.826 31.823 -0.183 0.000 0.653 246 V HN 0.565 nan 8.190 nan 0.000 0.450 247 L N 0.584 121.786 121.223 -0.035 0.000 2.156 247 L HA 0.050 4.422 4.340 0.053 0.000 0.208 247 L C 2.337 179.197 176.870 -0.015 0.000 1.095 247 L CA 2.176 57.005 54.840 -0.020 0.000 0.770 247 L CB -0.916 41.128 42.059 -0.025 0.000 0.914 247 L HN 0.200 nan 8.230 nan 0.000 0.439 248 A N -0.683 122.161 122.820 0.039 0.000 1.897 248 A HA -0.186 4.165 4.320 0.053 0.000 0.215 248 A C 2.291 179.969 177.584 0.157 0.000 1.181 248 A CA 1.322 53.484 52.037 0.210 0.000 0.620 248 A CB -0.598 18.496 19.000 0.156 0.000 0.821 248 A HN 0.586 nan 8.150 nan 0.000 0.443 249 E N -0.463 119.766 120.200 0.047 0.000 2.051 249 E HA -0.195 4.187 4.350 0.053 0.000 0.192 249 E C 1.673 178.296 176.600 0.039 0.000 0.991 249 E CA 1.206 57.623 56.400 0.028 0.000 0.799 249 E CB -0.242 29.484 29.700 0.044 0.000 0.748 249 E HN 0.348 nan 8.360 nan 0.000 0.449 250 L N 0.550 121.791 121.223 0.029 0.000 2.353 250 L HA -0.064 4.307 4.340 0.053 0.000 0.220 250 L C 1.601 178.482 176.870 0.018 0.000 1.133 250 L CA 1.194 56.042 54.840 0.014 0.000 0.798 250 L CB 0.021 42.091 42.059 0.019 0.000 0.922 250 L HN 0.283 nan 8.230 nan 0.000 0.445 251 L N -1.836 119.415 121.223 0.047 0.000 2.700 251 L HA 0.125 4.497 4.340 0.053 0.000 0.234 251 L C 0.948 177.928 176.870 0.184 0.000 1.156 251 L CA 0.031 54.904 54.840 0.056 0.000 0.946 251 L CB 0.159 42.160 42.059 -0.096 0.000 1.216 251 L HN 0.218 nan 8.230 nan 0.000 0.493 252 L N -1.754 119.548 121.223 0.131 0.000 3.316 252 L HA 0.332 4.704 4.340 0.053 0.000 0.300 252 L C 1.188 178.090 176.870 0.053 0.000 1.128 252 L CA 0.362 55.264 54.840 0.103 0.000 1.111 252 L CB 0.567 42.666 42.059 0.067 0.000 1.687 252 L HN 0.141 nan 8.230 nan 0.000 0.594 253 G N 1.804 110.629 108.800 0.041 0.000 2.182 253 G HA2 -0.216 3.776 3.960 0.053 0.000 0.248 253 G HA3 -0.216 3.776 3.960 0.053 0.000 0.248 253 G C -0.103 174.799 174.900 0.002 0.000 1.042 253 G CA 0.542 45.660 45.100 0.030 0.000 0.775 253 G HN 0.552 nan 8.290 nan 0.000 0.501 254 Q N -2.792 116.997 119.800 -0.018 0.000 2.805 254 Q HA 0.431 4.803 4.340 0.053 0.000 0.257 254 Q C -3.414 172.535 176.000 -0.084 0.000 0.977 254 Q CA -1.860 53.912 55.803 -0.052 0.000 0.901 254 Q CB 0.350 29.066 28.738 -0.036 0.000 1.778 254 Q HN 0.094 nan 8.270 nan 0.000 0.441 255 P HA 0.031 nan 4.420 nan 0.000 0.265 255 P C -0.016 177.186 177.300 -0.163 0.000 1.187 255 P CA 0.205 63.197 63.100 -0.181 0.000 0.766 255 P CB 0.578 32.076 31.700 -0.337 0.000 0.820 256 I N 2.018 122.404 120.570 -0.307 0.000 2.480 256 I HA -0.021 4.181 4.170 0.053 0.000 0.251 256 I C 0.041 175.857 176.117 -0.502 0.000 1.124 256 I CA 0.868 61.849 61.300 -0.531 0.000 1.444 256 I CB 0.242 37.691 38.000 -0.918 0.000 1.098 256 I HN 0.134 nan 8.210 nan 0.000 0.428 257 F N 1.611 121.584 119.950 0.038 0.000 2.371 257 F HA 0.467 5.028 4.527 0.057 0.000 0.343 257 F C -1.972 173.879 175.800 0.084 0.000 1.150 257 F CA -3.175 54.855 58.000 0.051 0.000 1.220 257 F CB -0.630 38.410 39.000 0.067 0.000 1.475 257 F HN -0.107 nan 8.300 nan 0.000 0.521 258 P HA 0.141 nan 4.420 nan 0.000 0.259 258 P C 0.381 177.711 177.300 0.049 0.000 1.353 258 P CA 0.642 63.886 63.100 0.241 0.000 0.727 258 P CB 0.123 31.930 31.700 0.179 0.000 1.300 259 G N -0.836 107.970 108.800 0.010 0.000 2.981 259 G HA2 -0.128 3.863 3.960 0.053 0.000 0.686 259 G HA3 -0.128 3.863 3.960 0.053 0.000 0.686 259 G C -0.268 174.536 174.900 -0.158 0.000 1.068 259 G CA -0.122 44.948 45.100 -0.050 0.000 0.806 259 G HN 0.343 nan 8.290 nan 0.000 0.568 260 D N 0.084 120.418 120.400 -0.111 0.000 2.392 260 D HA 0.186 4.858 4.640 0.053 0.000 0.206 260 D C 1.254 177.494 176.300 -0.100 0.000 1.046 260 D CA 1.120 55.041 54.000 -0.132 0.000 0.865 260 D CB 0.490 41.246 40.800 -0.074 0.000 0.969 260 D HN 0.496 nan 8.370 nan 0.000 0.509 261 S N -0.152 115.505 115.700 -0.071 0.000 2.451 261 S HA 0.503 5.005 4.470 0.053 0.000 0.301 261 S C 1.395 175.962 174.600 -0.056 0.000 1.116 261 S CA -0.620 57.551 58.200 -0.050 0.000 1.093 261 S CB 2.013 65.199 63.200 -0.024 0.000 1.017 261 S HN 0.146 nan 8.310 nan 0.000 0.482 262 G N 1.986 110.750 108.800 -0.059 0.000 2.628 262 G HA2 -0.223 3.768 3.960 0.053 0.000 0.217 262 G HA3 -0.223 3.768 3.960 0.053 0.000 0.217 262 G C 1.249 176.105 174.900 -0.074 0.000 1.240 262 G CA 1.252 46.304 45.100 -0.079 0.000 0.792 262 G HN 0.565 nan 8.290 nan 0.000 0.593 263 V N 1.290 121.192 119.914 -0.020 0.000 2.332 263 V HA -0.201 3.950 4.120 0.053 0.000 0.248 263 V C 2.438 178.577 176.094 0.076 0.000 1.055 263 V CA 2.413 64.742 62.300 0.048 0.000 1.038 263 V CB -0.622 31.282 31.823 0.135 0.000 0.651 263 V HN 0.467 nan 8.190 nan 0.000 0.450 264 D N -0.645 119.777 120.400 0.038 0.000 2.178 264 D HA -0.221 4.451 4.640 0.053 0.000 0.201 264 D C 2.230 178.544 176.300 0.023 0.000 0.980 264 D CA 1.410 55.431 54.000 0.036 0.000 0.842 264 D CB -0.055 40.751 40.800 0.009 0.000 0.948 264 D HN 0.554 nan 8.370 nan 0.000 0.472 265 Q N -0.211 119.579 119.800 -0.017 0.000 2.050 265 Q HA -0.157 4.215 4.340 0.053 0.000 0.202 265 Q C 2.277 178.252 176.000 -0.040 0.000 0.980 265 Q CA 1.146 56.932 55.803 -0.028 0.000 0.840 265 Q CB -0.294 28.401 28.738 -0.072 0.000 0.898 265 Q HN 0.389 nan 8.270 nan 0.000 0.424 266 L N 0.016 121.180 121.223 -0.099 0.000 2.079 266 L HA -0.182 4.189 4.340 0.053 0.000 0.210 266 L C 2.189 179.061 176.870 0.003 0.000 1.081 266 L CA 0.834 55.586 54.840 -0.147 0.000 0.752 266 L CB -0.119 41.751 42.059 -0.315 0.000 0.896 266 L HN 0.186 nan 8.230 nan 0.000 0.433 267 V N -0.554 119.415 119.914 0.092 0.000 2.660 267 V HA -0.258 3.893 4.120 0.053 0.000 0.257 267 V C 2.305 178.460 176.094 0.101 0.000 1.088 267 V CA 1.623 64.011 62.300 0.148 0.000 1.106 267 V CB -0.578 31.319 31.823 0.124 0.000 0.686 267 V HN 0.483 nan 8.190 nan 0.000 0.481 268 E N -0.362 119.883 120.200 0.076 0.000 2.201 268 E HA 0.106 4.488 4.350 0.053 0.000 0.193 268 E C 2.197 178.860 176.600 0.104 0.000 0.957 268 E CA 0.549 57.013 56.400 0.107 0.000 0.858 268 E CB 0.014 29.797 29.700 0.140 0.000 0.816 268 E HN 0.560 nan 8.360 nan 0.000 0.475 269 I N 1.394 121.933 120.570 -0.052 0.000 2.163 269 I HA -0.284 3.917 4.170 0.053 0.000 0.243 269 I C 2.483 178.551 176.117 -0.081 0.000 1.085 269 I CA 1.199 62.278 61.300 -0.369 0.000 1.347 269 I CB -0.496 37.176 38.000 -0.546 0.000 1.044 269 I HN 0.018 nan 8.210 nan 0.000 0.408 270 I N 0.915 121.523 120.570 0.064 0.000 2.163 270 I HA -0.298 3.904 4.170 0.053 0.000 0.243 270 I C 2.376 178.573 176.117 0.134 0.000 1.085 270 I CA 1.602 63.006 61.300 0.173 0.000 1.347 270 I CB -0.502 37.615 38.000 0.195 0.000 1.044 270 I HN 0.183 nan 8.210 nan 0.000 0.408 271 K N 0.157 120.628 120.400 0.118 0.000 2.442 271 K HA -0.102 4.249 4.320 0.053 0.000 0.199 271 K C 1.678 178.374 176.600 0.160 0.000 1.044 271 K CA 0.795 57.154 56.287 0.119 0.000 0.941 271 K CB 0.091 32.650 32.500 0.098 0.000 0.759 271 K HN 0.261 nan 8.250 nan 0.000 0.472 272 V N 0.235 120.211 119.914 0.104 0.000 2.635 272 V HA -0.070 4.082 4.120 0.053 0.000 0.233 272 V C 1.873 177.834 176.094 -0.222 0.000 1.097 272 V CA 0.493 62.770 62.300 -0.040 0.000 1.134 272 V CB -0.300 31.576 31.823 0.088 0.000 0.841 272 V HN 0.187 nan 8.190 nan 0.000 0.496 273 L N -0.231 120.929 121.223 -0.104 0.000 2.109 273 L HA 0.319 4.691 4.340 0.053 0.000 0.207 273 L C 0.989 177.933 176.870 0.123 0.000 1.086 273 L CA 1.439 56.261 54.840 -0.029 0.000 0.760 273 L CB 0.160 42.315 42.059 0.160 0.000 0.910 273 L HN 0.670 nan 8.230 nan 0.000 0.437 274 G N -1.553 107.348 108.800 0.168 0.000 2.381 274 G HA2 -0.142 3.850 3.960 0.053 0.000 0.672 274 G HA3 -0.142 3.850 3.960 0.053 0.000 0.672 274 G C -0.586 174.393 174.900 0.131 0.000 1.324 274 G CA -0.547 44.638 45.100 0.141 0.000 0.975 274 G HN -0.106 nan 8.290 nan 0.000 0.593 275 T N 3.314 117.903 114.554 0.057 0.000 2.870 275 T HA 0.511 4.893 4.350 0.053 0.000 0.300 275 T C -1.860 172.723 174.700 -0.194 0.000 0.989 275 T CA 0.042 62.151 62.100 0.016 0.000 1.139 275 T CB 1.276 70.184 68.868 0.067 0.000 0.920 275 T HN 0.571 nan 8.240 nan 0.000 0.537 276 P HA 0.178 nan 4.420 nan 0.000 0.287 276 P C 0.226 177.239 177.300 -0.478 0.000 1.307 276 P CA -0.529 62.142 63.100 -0.714 0.000 0.777 276 P CB 0.314 31.450 31.700 -0.940 0.000 0.883 277 T N 0.523 114.861 114.554 -0.361 0.000 2.802 277 T HA 0.072 4.454 4.350 0.053 0.000 0.305 277 T C 1.420 175.931 174.700 -0.315 0.000 1.053 277 T CA -0.488 61.459 62.100 -0.254 0.000 1.058 277 T CB 1.046 69.818 68.868 -0.160 0.000 0.988 277 T HN 0.442 nan 8.240 nan 0.000 0.539 278 R N 0.457 120.816 120.500 -0.236 0.000 2.120 278 R HA -0.147 4.225 4.340 0.053 0.000 0.234 278 R C 2.221 178.402 176.300 -0.199 0.000 1.123 278 R CA 1.788 57.748 56.100 -0.233 0.000 0.975 278 R CB -0.336 29.886 30.300 -0.129 0.000 0.866 278 R HN 0.932 nan 8.270 nan 0.000 0.446 279 E N 0.125 120.232 120.200 -0.154 0.000 2.110 279 E HA -0.234 4.147 4.350 0.053 0.000 0.193 279 E C 1.806 178.326 176.600 -0.134 0.000 0.988 279 E CA 1.426 57.757 56.400 -0.116 0.000 0.804 279 E CB 0.142 29.792 29.700 -0.083 0.000 0.745 279 E HN 0.554 nan 8.360 nan 0.000 0.458 280 Q N -0.135 119.552 119.800 -0.189 0.000 2.107 280 Q HA -0.011 4.360 4.340 0.053 0.000 0.195 280 Q C 2.387 178.233 176.000 -0.256 0.000 0.964 280 Q CA 0.879 56.568 55.803 -0.190 0.000 0.833 280 Q CB 0.035 28.626 28.738 -0.245 0.000 0.910 280 Q HN 0.331 nan 8.270 nan 0.000 0.465 281 I N 0.820 121.141 120.570 -0.414 0.000 2.399 281 I HA -0.316 3.885 4.170 0.053 0.000 0.254 281 I C 2.563 178.438 176.117 -0.403 0.000 1.146 281 I CA 1.115 62.063 61.300 -0.586 0.000 1.412 281 I CB -0.330 37.156 38.000 -0.856 0.000 1.076 281 I HN 0.183 nan 8.210 nan 0.000 0.432 282 R N 1.275 121.614 120.500 -0.268 0.000 2.061 282 R HA -0.151 4.220 4.340 0.053 0.000 0.230 282 R C 2.193 178.412 176.300 -0.136 0.000 1.140 282 R CA 1.507 57.504 56.100 -0.172 0.000 0.940 282 R CB -0.097 30.129 30.300 -0.123 0.000 0.839 282 R HN 0.352 nan 8.270 nan 0.000 0.429 283 E N 0.167 120.297 120.200 -0.115 0.000 2.209 283 E HA -0.232 4.149 4.350 0.053 0.000 0.196 283 E C 1.919 178.477 176.600 -0.071 0.000 0.993 283 E CA 1.242 57.599 56.400 -0.072 0.000 0.819 283 E CB -0.107 29.566 29.700 -0.046 0.000 0.745 283 E HN 0.478 nan 8.360 nan 0.000 0.477 284 M N -0.011 119.518 119.600 -0.118 0.000 2.460 284 M HA -0.113 4.399 4.480 0.053 0.000 0.263 284 M C 1.152 177.399 176.300 -0.089 0.000 1.071 284 M CA 0.976 56.212 55.300 -0.105 0.000 1.096 284 M CB -0.132 32.367 32.600 -0.168 0.000 1.408 284 M HN 0.146 nan 8.290 nan 0.000 0.463 285 N N -1.992 116.649 118.700 -0.099 0.000 2.303 285 N HA -0.102 4.670 4.740 0.053 0.000 0.197 285 N C -2.201 173.278 175.510 -0.052 0.000 1.564 285 N CA 0.703 53.719 53.050 -0.056 0.000 3.304 285 N CB -2.102 36.378 38.487 -0.012 0.000 0.908 285 N HN 0.078 nan 8.380 nan 0.000 0.544 286 P HA -0.017 nan 4.420 nan 0.000 0.265 286 P C -0.259 177.094 177.300 0.090 0.000 1.151 286 P CA 0.847 63.959 63.100 0.019 0.000 0.755 286 P CB 0.124 31.697 31.700 -0.213 0.000 0.756 287 N N 0.875 119.672 118.700 0.161 0.000 2.421 287 N HA -0.020 4.752 4.740 0.053 0.000 0.201 287 N C -0.183 175.386 175.510 0.098 0.000 1.198 287 N CA 0.225 53.328 53.050 0.088 0.000 0.838 287 N CB -0.603 37.914 38.487 0.051 0.000 1.011 287 N HN 0.434 nan 8.380 nan 0.000 0.463 288 Y N 0.893 121.158 120.300 -0.058 0.000 2.990 288 Y HA -0.035 4.548 4.550 0.055 0.000 0.360 288 Y C 1.475 177.357 175.900 -0.030 0.000 1.130 288 Y CA -0.043 58.036 58.100 -0.034 0.000 2.047 288 Y CB -1.222 37.169 38.460 -0.113 0.000 2.189 288 Y HN 0.103 nan 8.280 nan 0.000 0.406 289 T N -0.779 113.809 114.554 0.056 0.000 2.946 289 T HA -0.142 4.239 4.350 0.053 0.000 0.271 289 T C 0.509 175.245 174.700 0.060 0.000 1.104 289 T CA 1.157 63.278 62.100 0.035 0.000 1.114 289 T CB -0.085 68.789 68.868 0.011 0.000 0.867 289 T HN 0.327 nan 8.240 nan 0.000 0.513 290 E N -0.612 119.641 120.200 0.089 0.000 2.339 290 E HA 0.794 5.175 4.350 0.053 0.000 0.262 290 E C -1.099 175.697 176.600 0.326 0.000 0.934 290 E CA -0.841 55.642 56.400 0.138 0.000 0.802 290 E CB 1.530 31.270 29.700 0.067 0.000 1.275 290 E HN 0.130 nan 8.360 nan 0.000 0.427 291 F N -0.680 119.345 119.950 0.124 0.000 2.769 291 F HA 0.544 5.099 4.527 0.047 0.000 0.313 291 F C -1.534 174.396 175.800 0.218 0.000 1.146 291 F CA -0.199 57.941 58.000 0.233 0.000 0.934 291 F CB 1.186 40.287 39.000 0.168 0.000 1.283 291 F HN 0.362 nan 8.300 nan 0.000 0.443 292 K N 3.498 123.699 120.400 -0.332 0.000 2.709 292 K HA 0.591 4.943 4.320 0.053 0.000 0.288 292 K C -2.343 173.988 176.600 -0.448 0.000 1.362 292 K CA -0.280 55.869 56.287 -0.230 0.000 1.002 292 K CB -0.400 32.005 32.500 -0.159 0.000 1.407 292 K HN 0.519 nan 8.250 nan 0.000 0.526 293 F N 0.170 119.798 119.950 -0.537 0.000 2.620 293 F HA 0.647 5.180 4.527 0.011 0.000 0.320 293 F C -1.919 173.857 175.800 -0.039 0.000 1.069 293 F CA -2.527 55.296 58.000 -0.294 0.000 0.953 293 F CB 2.289 41.089 39.000 -0.334 0.000 1.322 293 F HN 0.134 nan 8.300 nan 0.000 0.479 294 P HA -0.117 nan 4.420 nan 0.000 0.238 294 P C -0.680 176.703 177.300 0.138 0.000 1.090 294 P CA 0.455 63.623 63.100 0.112 0.000 0.944 294 P CB -0.034 31.739 31.700 0.121 0.000 0.881 295 Q N 3.108 122.969 119.800 0.101 0.000 3.151 295 Q HA 0.144 4.515 4.340 0.053 0.000 0.277 295 Q C -0.104 175.938 176.000 0.070 0.000 1.343 295 Q CA 0.267 56.127 55.803 0.096 0.000 0.925 295 Q CB -0.995 27.786 28.738 0.072 0.000 1.771 295 Q HN 0.467 nan 8.270 nan 0.000 0.514 296 I N 0.880 121.497 120.570 0.078 0.000 2.440 296 I HA 0.236 4.438 4.170 0.053 0.000 0.294 296 I C 0.453 176.606 176.117 0.060 0.000 0.995 296 I CA -0.972 60.364 61.300 0.060 0.000 1.306 296 I CB 1.087 39.124 38.000 0.061 0.000 1.407 296 I HN -0.031 nan 8.210 nan 0.000 0.501 297 K N 5.474 125.903 120.400 0.048 0.000 2.284 297 K HA 0.432 4.784 4.320 0.053 0.000 0.287 297 K C -0.313 176.329 176.600 0.069 0.000 1.081 297 K CA -0.302 56.016 56.287 0.051 0.000 0.910 297 K CB 1.033 33.556 32.500 0.039 0.000 1.088 297 K HN 0.748 nan 8.250 nan 0.000 0.478 298 A N 4.505 127.372 122.820 0.080 0.000 2.547 298 A HA -0.012 4.339 4.320 0.053 0.000 0.233 298 A C 0.030 177.692 177.584 0.129 0.000 1.067 298 A CA 0.189 52.287 52.037 0.101 0.000 0.763 298 A CB -0.140 18.878 19.000 0.030 0.000 1.007 298 A HN 0.838 nan 8.150 nan 0.000 0.506 299 H N 0.551 119.576 119.070 -0.076 0.000 2.638 299 H HA 0.531 5.118 4.556 0.051 0.000 0.303 299 H C -2.963 172.302 175.328 -0.106 0.000 1.034 299 H CA -2.962 53.047 56.048 -0.066 0.000 1.225 299 H CB -0.622 29.105 29.762 -0.060 0.000 1.394 299 H HN 0.358 nan 8.280 nan 0.000 0.477 300 P HA -0.216 nan 4.420 nan 0.000 0.267 300 P C 0.221 177.461 177.300 -0.100 0.000 1.145 300 P CA 0.630 63.700 63.100 -0.050 0.000 0.753 300 P CB 0.447 32.185 31.700 0.064 0.000 0.748 301 W N 1.417 122.691 121.300 -0.044 0.000 2.389 301 W HA -0.152 4.539 4.660 0.052 0.000 0.267 301 W C 2.035 178.606 176.519 0.087 0.000 1.219 301 W CA 1.560 58.905 57.345 0.001 0.000 1.189 301 W CB -1.407 28.123 29.460 0.117 0.000 1.129 301 W HN 0.342 nan 8.180 nan 0.000 0.581 302 T N -0.955 113.752 114.554 0.253 0.000 3.035 302 T HA -0.129 4.253 4.350 0.053 0.000 0.268 302 T C 1.559 176.341 174.700 0.137 0.000 1.109 302 T CA 1.205 63.419 62.100 0.190 0.000 1.119 302 T CB -0.076 68.871 68.868 0.131 0.000 0.900 302 T HN -0.045 nan 8.240 nan 0.000 0.503 303 K N 0.474 120.917 120.400 0.071 0.000 2.380 303 K HA 0.321 4.672 4.320 0.053 0.000 0.198 303 K C 1.678 178.271 176.600 -0.012 0.000 1.070 303 K CA 0.060 56.378 56.287 0.052 0.000 1.040 303 K CB 0.147 32.698 32.500 0.086 0.000 0.903 303 K HN 0.124 nan 8.250 nan 0.000 0.549 304 V N 0.607 120.415 119.914 -0.176 0.000 2.346 304 V HA 0.047 4.198 4.120 0.053 0.000 0.244 304 V C 0.674 176.592 176.094 -0.292 0.000 1.037 304 V CA 0.985 63.070 62.300 -0.359 0.000 1.029 304 V CB -0.401 30.979 31.823 -0.738 0.000 0.663 304 V HN 0.001 nan 8.190 nan 0.000 0.454 305 F N 0.897 120.860 119.950 0.021 0.000 2.399 305 F HA 0.410 4.969 4.527 0.053 0.000 0.342 305 F C 1.174 176.987 175.800 0.021 0.000 1.106 305 F CA -1.038 56.976 58.000 0.023 0.000 1.196 305 F CB 0.090 39.109 39.000 0.032 0.000 1.163 305 F HN 0.007 nan 8.300 nan 0.000 0.547 306 R N 2.806 123.438 120.500 0.220 0.000 2.644 306 R HA -0.057 4.314 4.340 0.053 0.000 0.265 306 R C -1.768 174.600 176.300 0.113 0.000 0.985 306 R CA -0.840 55.336 56.100 0.128 0.000 1.097 306 R CB -0.573 29.790 30.300 0.105 0.000 0.931 306 R HN 0.371 nan 8.270 nan 0.000 0.419 307 P HA -0.164 nan 4.420 nan 0.000 0.223 307 P C 0.524 177.857 177.300 0.055 0.000 1.140 307 P CA 1.216 64.356 63.100 0.065 0.000 0.783 307 P CB 0.223 31.954 31.700 0.051 0.000 0.759 308 R N -2.626 117.905 120.500 0.053 0.000 2.335 308 R HA 0.165 4.537 4.340 0.053 0.000 0.210 308 R C 0.374 176.684 176.300 0.016 0.000 0.892 308 R CA 0.304 56.425 56.100 0.035 0.000 1.048 308 R CB -1.129 29.191 30.300 0.034 0.000 1.067 308 R HN 0.138 nan 8.270 nan 0.000 0.524 309 T N 5.560 120.122 114.554 0.013 0.000 2.738 309 T HA 0.039 4.420 4.350 0.053 0.000 0.277 309 T C -2.179 172.472 174.700 -0.081 0.000 0.981 309 T CA -0.556 61.506 62.100 -0.064 0.000 1.211 309 T CB 0.435 69.230 68.868 -0.123 0.000 0.932 309 T HN 0.129 nan 8.240 nan 0.000 0.522 310 P HA 0.077 nan 4.420 nan 0.000 0.264 310 P C -2.022 175.216 177.300 -0.103 0.000 1.183 310 P CA -1.341 61.725 63.100 -0.058 0.000 0.763 310 P CB 0.391 32.087 31.700 -0.008 0.000 0.807 311 P HA -0.253 nan 4.420 nan 0.000 0.222 311 P C 1.224 178.474 177.300 -0.083 0.000 1.157 311 P CA 1.946 65.015 63.100 -0.051 0.000 0.905 311 P CB 0.025 31.715 31.700 -0.016 0.000 0.792 312 E N -1.176 118.992 120.200 -0.053 0.000 2.112 312 E HA -0.000 4.381 4.350 0.053 0.000 0.190 312 E C 2.085 178.506 176.600 -0.298 0.000 0.979 312 E CA 1.102 57.505 56.400 0.004 0.000 0.814 312 E CB -0.989 28.823 29.700 0.186 0.000 0.762 312 E HN 0.159 nan 8.360 nan 0.000 0.460 313 A N 0.571 123.011 122.820 -0.633 0.000 2.070 313 A HA -0.105 4.246 4.320 0.053 0.000 0.220 313 A C 2.067 179.121 177.584 -0.884 0.000 1.159 313 A CA 0.891 52.145 52.037 -1.304 0.000 0.656 313 A CB -0.513 17.695 19.000 -1.321 0.000 0.800 313 A HN 0.184 nan 8.150 nan 0.000 0.453 314 I N -0.951 119.258 120.570 -0.601 0.000 2.339 314 I HA -0.124 4.078 4.170 0.053 0.000 0.245 314 I C 2.940 178.793 176.117 -0.440 0.000 1.096 314 I CA 0.802 61.794 61.300 -0.513 0.000 1.408 314 I CB -0.381 37.478 38.000 -0.236 0.000 1.092 314 I HN 0.320 nan 8.210 nan 0.000 0.423 315 A N 1.185 123.816 122.820 -0.314 0.000 1.858 315 A HA -0.239 4.112 4.320 0.053 0.000 0.216 315 A C 2.268 179.658 177.584 -0.323 0.000 1.190 315 A CA 1.632 53.533 52.037 -0.227 0.000 0.617 315 A CB -0.958 18.032 19.000 -0.017 0.000 0.827 315 A HN 0.385 nan 8.150 nan 0.000 0.443 316 L N -0.285 120.605 121.223 -0.555 0.000 2.081 316 L HA -0.213 4.158 4.340 0.053 0.000 0.212 316 L C 2.496 179.055 176.870 -0.519 0.000 1.080 316 L CA 2.352 56.656 54.840 -0.893 0.000 0.754 316 L CB -1.008 40.224 42.059 -1.379 0.000 0.893 316 L HN 0.509 nan 8.230 nan 0.000 0.433 317 C N -1.315 117.654 119.300 -0.552 0.000 2.446 317 C HA -0.107 4.385 4.460 0.053 0.000 0.277 317 C C 3.018 177.603 174.990 -0.676 0.000 1.275 317 C CA 1.197 59.919 59.018 -0.493 0.000 1.727 317 C CB -1.005 26.469 27.740 -0.444 0.000 2.010 317 C HN 0.715 nan 8.230 nan 0.000 0.486 318 S N 0.075 115.241 115.700 -0.889 0.000 2.370 318 S HA -0.097 4.405 4.470 0.053 0.000 0.226 318 S C 1.843 176.218 174.600 -0.376 0.000 1.033 318 S CA 1.108 58.730 58.200 -0.963 0.000 1.011 318 S CB -0.283 62.429 63.200 -0.814 0.000 0.852 318 S HN 0.528 nan 8.310 nan 0.000 0.457 319 R N 0.434 120.787 120.500 -0.245 0.000 2.319 319 R HA 0.268 4.640 4.340 0.053 0.000 0.204 319 R C 1.131 177.408 176.300 -0.038 0.000 0.954 319 R CA 0.136 56.185 56.100 -0.085 0.000 1.066 319 R CB -0.493 29.785 30.300 -0.036 0.000 0.991 319 R HN 0.310 nan 8.270 nan 0.000 0.486 320 L N -0.886 120.284 121.223 -0.088 0.000 2.435 320 L HA 0.228 4.599 4.340 0.053 0.000 0.195 320 L C 0.672 177.540 176.870 -0.002 0.000 1.072 320 L CA 0.907 55.748 54.840 0.003 0.000 0.833 320 L CB 0.025 42.080 42.059 -0.007 0.000 1.081 320 L HN -0.048 nan 8.230 nan 0.000 0.485 321 L N 1.315 122.465 121.223 -0.122 0.000 2.422 321 L HA 0.235 4.607 4.340 0.053 0.000 0.256 321 L C -0.328 176.673 176.870 0.219 0.000 1.202 321 L CA 0.077 54.796 54.840 -0.203 0.000 1.119 321 L CB -0.245 41.724 42.059 -0.150 0.000 1.383 321 L HN 0.208 nan 8.230 nan 0.000 0.411 322 E N -0.030 120.430 120.200 0.433 0.000 2.277 322 E HA 0.202 4.583 4.350 0.053 0.000 0.266 322 E C -0.320 176.530 176.600 0.416 0.000 0.901 322 E CA -0.734 55.913 56.400 0.412 0.000 0.782 322 E CB 1.887 31.753 29.700 0.277 0.000 1.228 322 E HN 0.210 nan 8.360 nan 0.000 0.424 323 Y N 0.685 121.138 120.300 0.255 0.000 2.184 323 Y HA -0.097 4.482 4.550 0.047 0.000 0.290 323 Y C 1.366 177.273 175.900 0.012 0.000 1.129 323 Y CA 0.886 59.020 58.100 0.057 0.000 1.144 323 Y CB 0.115 38.582 38.460 0.011 0.000 0.995 323 Y HN 0.327 nan 8.280 nan 0.000 0.513 324 T N 4.311 118.992 114.554 0.212 0.000 2.751 324 T HA -0.024 4.357 4.350 0.053 0.000 0.279 324 T C -1.473 173.289 174.700 0.104 0.000 0.941 324 T CA -0.919 61.249 62.100 0.115 0.000 1.192 324 T CB 0.527 69.453 68.868 0.097 0.000 0.883 324 T HN 0.222 nan 8.240 nan 0.000 0.534 325 P HA -0.201 nan 4.420 nan 0.000 0.215 325 P C 1.461 178.813 177.300 0.087 0.000 1.163 325 P CA 1.585 64.732 63.100 0.078 0.000 0.894 325 P CB -0.354 31.377 31.700 0.052 0.000 0.791 326 T N -3.610 110.981 114.554 0.063 0.000 3.496 326 T HA 0.364 4.745 4.350 0.053 0.000 0.253 326 T C 1.328 176.065 174.700 0.061 0.000 1.134 326 T CA 0.470 62.603 62.100 0.054 0.000 0.993 326 T CB -0.811 68.077 68.868 0.034 0.000 1.018 326 T HN 0.137 nan 8.240 nan 0.000 0.571 327 A N 0.727 123.597 122.820 0.084 0.000 2.508 327 A HA 0.410 4.762 4.320 0.053 0.000 0.250 327 A C 0.888 178.532 177.584 0.101 0.000 1.208 327 A CA -0.707 51.381 52.037 0.086 0.000 0.960 327 A CB 0.379 19.438 19.000 0.098 0.000 1.099 327 A HN 0.484 nan 8.150 nan 0.000 0.542 328 R N -0.546 120.026 120.500 0.120 0.000 2.536 328 R HA 0.544 4.915 4.340 0.053 0.000 0.279 328 R C -0.814 175.547 176.300 0.102 0.000 1.001 328 R CA -0.959 55.220 56.100 0.132 0.000 1.027 328 R CB 0.805 31.221 30.300 0.194 0.000 1.096 328 R HN 0.172 nan 8.270 nan 0.000 0.502 329 L N 1.286 122.558 121.223 0.080 0.000 2.516 329 L HA -0.022 4.349 4.340 0.053 0.000 0.288 329 L C 0.609 177.520 176.870 0.068 0.000 1.246 329 L CA 1.063 55.927 54.840 0.040 0.000 0.844 329 L CB 0.452 42.497 42.059 -0.023 0.000 1.106 329 L HN 0.778 nan 8.230 nan 0.000 0.509 330 T N 0.912 115.491 114.554 0.042 0.000 2.875 330 T HA 0.395 4.776 4.350 0.053 0.000 0.284 330 T C -1.695 173.031 174.700 0.044 0.000 0.995 330 T CA -1.744 60.405 62.100 0.082 0.000 1.060 330 T CB 1.361 70.267 68.868 0.064 0.000 0.967 330 T HN 0.523 nan 8.240 nan 0.000 0.476 331 P HA -0.221 nan 4.420 nan 0.000 0.220 331 P C 1.608 178.902 177.300 -0.009 0.000 1.155 331 P CA 0.770 63.948 63.100 0.130 0.000 0.880 331 P CB 0.061 31.885 31.700 0.207 0.000 0.790 332 L N 0.331 121.573 121.223 0.031 0.000 1.994 332 L HA -0.156 4.216 4.340 0.053 0.000 0.208 332 L C 2.508 179.367 176.870 -0.018 0.000 1.071 332 L CA 1.930 56.784 54.840 0.024 0.000 0.745 332 L CB -1.512 40.557 42.059 0.017 0.000 0.892 332 L HN -0.083 nan 8.230 nan 0.000 0.431 333 E N -0.806 119.374 120.200 -0.032 0.000 2.110 333 E HA -0.216 4.165 4.350 0.053 0.000 0.193 333 E C 2.185 178.757 176.600 -0.048 0.000 0.988 333 E CA 1.096 57.479 56.400 -0.029 0.000 0.804 333 E CB -0.322 29.366 29.700 -0.020 0.000 0.745 333 E HN 0.631 nan 8.360 nan 0.000 0.458 334 A N 0.786 123.480 122.820 -0.211 0.000 1.883 334 A HA -0.249 4.102 4.320 0.053 0.000 0.217 334 A C 2.416 179.971 177.584 -0.048 0.000 1.186 334 A CA 1.452 53.232 52.037 -0.429 0.000 0.624 334 A CB -1.029 17.017 19.000 -1.590 0.000 0.822 334 A HN 0.405 nan 8.150 nan 0.000 0.444 335 C N -1.034 118.235 119.300 -0.052 0.000 2.413 335 C HA 0.059 4.551 4.460 0.053 0.000 0.277 335 C C 2.698 177.954 174.990 0.443 0.000 1.265 335 C CA 0.820 59.917 59.018 0.131 0.000 1.752 335 C CB -1.329 26.421 27.740 0.017 0.000 1.998 335 C HN 0.666 nan 8.230 nan 0.000 0.489 336 A N -0.741 122.235 122.820 0.261 0.000 2.476 336 A HA 0.121 4.473 4.320 0.053 0.000 0.263 336 A C 0.525 178.227 177.584 0.196 0.000 1.342 336 A CA 0.055 52.228 52.037 0.228 0.000 0.926 336 A CB -0.782 18.272 19.000 0.091 0.000 1.019 336 A HN 0.767 nan 8.150 nan 0.000 0.515 337 H N 0.957 120.142 119.070 0.192 0.000 2.580 337 H HA 0.160 4.748 4.556 0.053 0.000 0.322 337 H C 1.493 176.837 175.328 0.027 0.000 1.082 337 H CA 0.637 56.713 56.048 0.047 0.000 1.383 337 H CB 1.365 31.099 29.762 -0.048 0.000 1.450 337 H HN 0.380 nan 8.280 nan 0.000 0.505 338 S N 4.520 119.966 115.700 -0.424 0.000 2.434 338 S HA -0.287 4.214 4.470 0.053 0.000 0.243 338 S C 1.877 176.501 174.600 0.039 0.000 1.045 338 S CA 1.475 59.565 58.200 -0.182 0.000 1.019 338 S CB -0.758 62.277 63.200 -0.276 0.000 0.811 338 S HN 0.650 nan 8.310 nan 0.000 0.485 339 F N 1.912 121.914 119.950 0.087 0.000 2.307 339 F HA 0.113 4.671 4.527 0.053 0.000 0.301 339 F C 1.024 176.675 175.800 -0.247 0.000 1.076 339 F CA 0.250 58.154 58.000 -0.161 0.000 1.383 339 F CB -0.477 38.249 39.000 -0.455 0.000 1.055 339 F HN 0.218 nan 8.300 nan 0.000 0.526 340 F N -0.160 119.773 119.950 -0.029 0.000 2.664 340 F HA 0.133 4.691 4.527 0.052 0.000 0.303 340 F C 1.882 177.610 175.800 -0.121 0.000 1.092 340 F CA -0.569 57.322 58.000 -0.182 0.000 1.305 340 F CB -0.880 38.135 39.000 0.025 0.000 1.054 340 F HN -0.117 nan 8.300 nan 0.000 0.565 341 D N 0.958 121.396 120.400 0.063 0.000 2.116 341 D HA -0.274 4.398 4.640 0.053 0.000 0.193 341 D C 2.096 178.403 176.300 0.012 0.000 0.998 341 D CA 1.589 55.614 54.000 0.043 0.000 0.836 341 D CB -0.220 40.588 40.800 0.013 0.000 0.951 341 D HN 0.431 nan 8.370 nan 0.000 0.449 342 E N 0.402 120.581 120.200 -0.036 0.000 2.253 342 E HA -0.197 4.185 4.350 0.053 0.000 0.202 342 E C 2.156 178.732 176.600 -0.040 0.000 1.014 342 E CA 0.753 57.120 56.400 -0.054 0.000 0.823 342 E CB -0.100 29.540 29.700 -0.101 0.000 0.736 342 E HN 0.299 nan 8.360 nan 0.000 0.478 343 L N -0.481 120.713 121.223 -0.048 0.000 2.313 343 L HA 0.006 4.377 4.340 0.053 0.000 0.214 343 L C 2.212 179.170 176.870 0.147 0.000 1.119 343 L CA 0.590 55.396 54.840 -0.056 0.000 0.809 343 L CB -0.146 41.736 42.059 -0.294 0.000 0.933 343 L HN 0.024 nan 8.230 nan 0.000 0.449 344 R N -0.388 120.193 120.500 0.136 0.000 2.334 344 R HA 0.041 4.412 4.340 0.053 0.000 0.220 344 R C 0.202 176.578 176.300 0.126 0.000 0.917 344 R CA -0.143 56.044 56.100 0.144 0.000 1.073 344 R CB 0.041 30.399 30.300 0.097 0.000 1.056 344 R HN 0.172 nan 8.270 nan 0.000 0.506 345 D N 0.530 120.984 120.400 0.090 0.000 2.256 345 D HA 0.075 4.747 4.640 0.053 0.000 0.250 345 D C -1.774 174.530 176.300 0.007 0.000 1.093 345 D CA -2.173 51.840 54.000 0.022 0.000 0.882 345 D CB 1.869 42.660 40.800 -0.014 0.000 1.185 345 D HN -0.166 nan 8.370 nan 0.000 0.437 346 P HA -0.068 nan 4.420 nan 0.000 0.220 346 P C 0.360 177.595 177.300 -0.107 0.000 1.144 346 P CA 0.841 63.744 63.100 -0.327 0.000 0.800 346 P CB 0.293 31.695 31.700 -0.496 0.000 0.772 347 N N -0.595 118.061 118.700 -0.074 0.000 2.453 347 N HA 0.063 4.834 4.740 0.053 0.000 0.270 347 N C -0.552 174.939 175.510 -0.032 0.000 1.195 347 N CA -0.157 52.865 53.050 -0.047 0.000 0.902 347 N CB 0.355 38.809 38.487 -0.055 0.000 1.186 347 N HN -0.059 nan 8.380 nan 0.000 0.510 348 V N 2.121 122.029 119.914 -0.009 0.000 2.393 348 V HA -0.002 4.149 4.120 0.053 0.000 0.257 348 V C 0.034 176.102 176.094 -0.042 0.000 1.040 348 V CA -0.030 62.255 62.300 -0.026 0.000 1.097 348 V CB -0.346 31.475 31.823 -0.003 0.000 1.101 348 V HN 0.012 nan 8.190 nan 0.000 0.479 349 K N 6.648 127.011 120.400 -0.062 0.000 2.316 349 K HA 0.265 4.617 4.320 0.053 0.000 0.289 349 K C -0.281 176.261 176.600 -0.098 0.000 1.070 349 K CA -0.152 56.096 56.287 -0.065 0.000 0.928 349 K CB 1.344 33.807 32.500 -0.061 0.000 1.039 349 K HN 0.716 nan 8.250 nan 0.000 0.480 350 L N 6.250 127.425 121.223 -0.081 0.000 2.315 350 L HA 0.136 4.508 4.340 0.053 0.000 0.283 350 L C -1.425 175.392 176.870 -0.088 0.000 1.089 350 L CA -1.766 53.013 54.840 -0.102 0.000 0.833 350 L CB 1.093 43.122 42.059 -0.050 0.000 1.170 350 L HN 0.352 nan 8.230 nan 0.000 0.442 351 P HA -0.228 nan 4.420 nan 0.000 0.218 351 P C 0.954 178.274 177.300 0.035 0.000 1.147 351 P CA 1.322 64.369 63.100 -0.088 0.000 0.827 351 P CB -0.045 31.522 31.700 -0.221 0.000 0.778 352 N N -1.576 117.163 118.700 0.065 0.000 2.300 352 N HA -0.063 4.708 4.740 0.053 0.000 0.179 352 N C 1.430 176.963 175.510 0.039 0.000 1.016 352 N CA 2.132 55.229 53.050 0.079 0.000 0.876 352 N CB -0.303 38.240 38.487 0.093 0.000 0.979 352 N HN 0.244 nan 8.380 nan 0.000 0.432 353 G N 1.214 110.025 108.800 0.017 0.000 2.483 353 G HA2 -0.218 3.774 3.960 0.053 0.000 0.196 353 G HA3 -0.218 3.774 3.960 0.053 0.000 0.196 353 G C -0.160 174.742 174.900 0.004 0.000 2.335 353 G CA 0.031 45.136 45.100 0.008 0.000 1.576 353 G HN 0.697 nan 8.290 nan 0.000 0.499 354 R N 1.889 122.395 120.500 0.010 0.000 2.861 354 R HA 0.345 4.716 4.340 0.053 0.000 0.268 354 R C -0.156 176.145 176.300 0.002 0.000 1.027 354 R CA 0.438 56.542 56.100 0.007 0.000 1.163 354 R CB 0.262 30.569 30.300 0.011 0.000 1.060 354 R HN 0.338 nan 8.270 nan 0.000 0.483 355 D N 1.062 121.463 120.400 0.002 0.000 2.400 355 D HA -0.037 4.635 4.640 0.053 0.000 0.238 355 D C -0.223 176.072 176.300 -0.009 0.000 1.157 355 D CA 0.345 54.345 54.000 -0.000 0.000 0.889 355 D CB 0.909 41.716 40.800 0.011 0.000 1.199 355 D HN 0.638 nan 8.370 nan 0.000 0.436 356 T N 0.953 115.495 114.554 -0.020 0.000 2.900 356 T HA 0.264 4.645 4.350 0.053 0.000 0.307 356 T C -2.213 172.452 174.700 -0.057 0.000 1.065 356 T CA -1.306 60.768 62.100 -0.045 0.000 1.105 356 T CB 0.595 69.417 68.868 -0.077 0.000 0.979 356 T HN 0.230 nan 8.240 nan 0.000 0.544 357 P HA 0.166 nan 4.420 nan 0.000 0.269 357 P C -0.342 176.872 177.300 -0.145 0.000 1.205 357 P CA -0.102 62.943 63.100 -0.092 0.000 0.780 357 P CB 0.098 31.747 31.700 -0.085 0.000 0.858 358 A N 2.778 125.516 122.820 -0.136 0.000 2.897 358 A HA 0.069 4.421 4.320 0.053 0.000 0.287 358 A C 0.953 178.375 177.584 -0.271 0.000 1.748 358 A CA 0.131 52.078 52.037 -0.151 0.000 1.397 358 A CB -1.453 17.481 19.000 -0.109 0.000 1.049 358 A HN 0.543 nan 8.150 nan 0.000 0.592 359 L N 0.886 121.805 121.223 -0.506 0.000 2.612 359 L HA 0.152 4.524 4.340 0.053 0.000 0.230 359 L C 0.336 176.620 176.870 -0.976 0.000 1.140 359 L CA 0.529 54.908 54.840 -0.769 0.000 0.896 359 L CB -0.291 41.127 42.059 -1.069 0.000 1.065 359 L HN 0.821 nan 8.230 nan 0.000 0.447 360 F N -1.781 118.167 119.950 -0.002 0.000 2.871 360 F HA 0.108 4.667 4.527 0.053 0.000 0.344 360 F C 1.376 177.245 175.800 0.115 0.000 1.078 360 F CA -0.691 57.377 58.000 0.112 0.000 1.149 360 F CB 0.085 39.143 39.000 0.097 0.000 1.087 360 F HN 0.098 nan 8.300 nan 0.000 0.557 361 N N 2.149 120.908 118.700 0.098 0.000 3.085 361 N HA -0.120 4.652 4.740 0.053 0.000 0.313 361 N C -0.466 175.098 175.510 0.090 0.000 1.277 361 N CA 0.138 53.241 53.050 0.090 0.000 1.150 361 N CB -0.992 37.499 38.487 0.007 0.000 1.437 361 N HN 0.133 nan 8.380 nan 0.000 0.558 362 F N 1.400 121.413 119.950 0.106 0.000 2.608 362 F HA -0.023 4.535 4.527 0.052 0.000 0.380 362 F C 1.796 177.644 175.800 0.080 0.000 1.083 362 F CA 0.116 58.173 58.000 0.096 0.000 1.266 362 F CB 0.519 39.577 39.000 0.098 0.000 1.076 362 F HN 0.123 nan 8.300 nan 0.000 0.574 363 T N -1.381 113.336 114.554 0.272 0.000 2.934 363 T HA 0.201 4.583 4.350 0.053 0.000 0.283 363 T C 1.345 176.151 174.700 0.177 0.000 1.005 363 T CA -0.137 62.078 62.100 0.192 0.000 1.041 363 T CB 1.452 70.422 68.868 0.169 0.000 1.042 363 T HN 0.720 nan 8.240 nan 0.000 0.505 364 T N -1.037 113.591 114.554 0.123 0.000 2.778 364 T HA -0.293 4.088 4.350 0.053 0.000 0.269 364 T C 1.831 176.568 174.700 0.063 0.000 1.050 364 T CA 1.812 63.961 62.100 0.081 0.000 1.137 364 T CB -0.636 68.269 68.868 0.062 0.000 0.860 364 T HN 0.679 nan 8.240 nan 0.000 0.468 365 Q N 1.580 121.426 119.800 0.078 0.000 2.050 365 Q HA -0.099 4.272 4.340 0.053 0.000 0.202 365 Q C 2.178 178.171 176.000 -0.012 0.000 0.980 365 Q CA 1.992 57.791 55.803 -0.007 0.000 0.840 365 Q CB -0.359 28.388 28.738 0.015 0.000 0.898 365 Q HN 0.799 nan 8.270 nan 0.000 0.424 366 E N -0.369 119.905 120.200 0.123 0.000 2.268 366 E HA -0.105 4.277 4.350 0.053 0.000 0.195 366 E C 1.639 178.320 176.600 0.135 0.000 0.995 366 E CA 0.848 57.346 56.400 0.163 0.000 0.836 366 E CB 0.009 29.894 29.700 0.309 0.000 0.763 366 E HN 0.371 nan 8.360 nan 0.000 0.491 367 L N 0.512 121.793 121.223 0.097 0.000 2.509 367 L HA 0.009 4.380 4.340 0.053 0.000 0.222 367 L C 2.366 179.228 176.870 -0.014 0.000 1.123 367 L CA 0.019 54.864 54.840 0.009 0.000 0.856 367 L CB -0.109 41.942 42.059 -0.014 0.000 0.985 367 L HN 0.077 nan 8.230 nan 0.000 0.456 368 S N 0.835 116.525 115.700 -0.016 0.000 2.390 368 S HA -0.336 4.166 4.470 0.053 0.000 0.234 368 S C 2.288 176.868 174.600 -0.033 0.000 1.063 368 S CA 2.439 60.615 58.200 -0.039 0.000 1.108 368 S CB -0.358 62.791 63.200 -0.085 0.000 0.975 368 S HN 0.639 nan 8.310 nan 0.000 0.442 369 S N 0.561 116.245 115.700 -0.027 0.000 2.469 369 S HA -0.023 4.479 4.470 0.053 0.000 0.238 369 S C 0.705 175.295 174.600 -0.018 0.000 0.998 369 S CA 1.174 59.364 58.200 -0.017 0.000 0.957 369 S CB -0.445 62.756 63.200 0.001 0.000 0.764 369 S HN 0.708 nan 8.310 nan 0.000 0.514 370 N N 0.061 118.745 118.700 -0.027 0.000 3.866 370 N HA 0.223 4.994 4.740 0.053 0.000 0.151 370 N C -2.915 172.565 175.510 -0.051 0.000 1.455 370 N CA -0.888 52.142 53.050 -0.033 0.000 1.007 370 N CB 0.266 38.735 38.487 -0.030 0.000 1.739 370 N HN -0.160 nan 8.380 nan 0.000 0.709 371 P HA -0.068 nan 4.420 nan 0.000 0.215 371 P C -1.422 175.838 177.300 -0.067 0.000 1.163 371 P CA 1.409 64.477 63.100 -0.054 0.000 0.894 371 P CB -0.344 31.336 31.700 -0.033 0.000 0.791 372 P HA -0.186 nan 4.420 nan 0.000 0.219 372 P C 1.177 178.435 177.300 -0.070 0.000 1.153 372 P CA 1.276 64.345 63.100 -0.051 0.000 0.865 372 P CB -0.628 31.049 31.700 -0.039 0.000 0.788 373 L N -1.933 119.238 121.223 -0.087 0.000 2.721 373 L HA -0.087 4.284 4.340 0.053 0.000 0.241 373 L C 2.024 178.793 176.870 -0.169 0.000 1.168 373 L CA 0.358 55.132 54.840 -0.110 0.000 0.866 373 L CB -0.708 41.285 42.059 -0.110 0.000 0.996 373 L HN 0.010 nan 8.230 nan 0.000 0.451 374 A N -0.364 122.361 122.820 -0.159 0.000 2.067 374 A HA -0.134 4.218 4.320 0.053 0.000 0.217 374 A C 2.323 179.839 177.584 -0.113 0.000 1.156 374 A CA 1.501 53.431 52.037 -0.177 0.000 0.683 374 A CB -0.521 18.407 19.000 -0.120 0.000 0.808 374 A HN 0.473 nan 8.150 nan 0.000 0.455 375 T N -2.837 111.668 114.554 -0.083 0.000 3.163 375 T HA 0.089 4.471 4.350 0.053 0.000 0.260 375 T C 1.228 175.896 174.700 -0.054 0.000 1.156 375 T CA 1.104 63.169 62.100 -0.059 0.000 1.072 375 T CB -0.281 68.560 68.868 -0.045 0.000 0.937 375 T HN 0.228 nan 8.240 nan 0.000 0.528 376 I N -0.695 119.838 120.570 -0.061 0.000 4.033 376 I HA 0.313 4.514 4.170 0.053 0.000 0.296 376 I C 2.179 178.295 176.117 -0.002 0.000 1.210 376 I CA 0.038 61.320 61.300 -0.030 0.000 1.341 376 I CB -0.828 37.160 38.000 -0.021 0.000 1.369 376 I HN 0.229 nan 8.210 nan 0.000 0.453 377 L N 1.033 122.223 121.223 -0.055 0.000 2.093 377 L HA 0.013 4.385 4.340 0.053 0.000 0.208 377 L C 0.823 177.806 176.870 0.187 0.000 1.085 377 L CA 1.373 56.225 54.840 0.021 0.000 0.755 377 L CB -0.086 41.629 42.059 -0.574 0.000 0.904 377 L HN 0.046 nan 8.230 nan 0.000 0.435 378 I N 2.077 122.659 120.570 0.019 0.000 2.313 378 I HA 0.172 4.374 4.170 0.053 0.000 0.286 378 I C -1.922 174.078 176.117 -0.194 0.000 1.091 378 I CA -1.877 59.411 61.300 -0.021 0.000 1.216 378 I CB 0.772 38.786 38.000 0.023 0.000 1.434 378 I HN -0.087 nan 8.210 nan 0.000 0.487 379 P HA 0.094 nan 4.420 nan 0.000 0.267 379 P C -2.187 174.913 177.300 -0.334 0.000 1.200 379 P CA -1.075 61.804 63.100 -0.368 0.000 0.772 379 P CB 0.253 31.634 31.700 -0.533 0.000 0.855 380 P HA -0.198 nan 4.420 nan 0.000 0.219 380 P C 0.990 178.299 177.300 0.015 0.000 1.147 380 P CA 1.699 64.792 63.100 -0.011 0.000 0.821 380 P CB -0.472 31.257 31.700 0.048 0.000 0.771 381 H N -3.172 115.820 119.070 -0.130 0.000 2.542 381 H HA 0.605 5.193 4.556 0.053 0.000 0.283 381 H C 0.372 175.633 175.328 -0.112 0.000 1.059 381 H CA -0.428 55.556 56.048 -0.107 0.000 1.162 381 H CB -0.260 29.441 29.762 -0.101 0.000 1.539 381 H HN -0.050 nan 8.280 nan 0.000 0.543 382 A N 1.374 123.983 122.820 -0.352 0.000 2.282 382 A HA 0.787 5.139 4.320 0.053 0.000 0.319 382 A C -0.139 177.396 177.584 -0.082 0.000 1.121 382 A CA -0.609 51.275 52.037 -0.256 0.000 0.836 382 A CB 1.136 19.920 19.000 -0.360 0.000 1.146 382 A HN 0.419 nan 8.150 nan 0.000 0.494 383 R N -0.729 119.762 120.500 -0.016 0.000 2.716 383 R HA 0.659 5.031 4.340 0.053 0.000 0.271 383 R C -0.820 175.506 176.300 0.043 0.000 1.028 383 R CA -0.525 55.584 56.100 0.015 0.000 0.883 383 R CB 0.933 31.241 30.300 0.013 0.000 1.250 383 R HN 0.919 nan 8.270 nan 0.000 0.465 384 I N 0.000 120.595 120.570 0.041 0.000 2.984 384 I HA 0.000 4.202 4.170 0.053 0.000 0.288 384 I CA 0.000 61.327 61.300 0.044 0.000 1.566 384 I CB 0.000 38.022 38.000 0.036 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494