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 2gt7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 G N 0.658 109.490 108.800 0.053 0.000 2.662 2 G HA2 0.254 4.213 3.960 -0.001 0.000 0.686 2 G HA3 0.254 4.213 3.960 -0.001 0.000 0.686 2 G C -1.321 173.673 174.900 0.156 0.000 1.271 2 G CA -0.148 44.998 45.100 0.077 0.000 0.816 2 G HN 1.585 nan 8.290 nan 0.000 0.608 3 F N 1.227 121.153 119.950 -0.041 0.000 2.749 3 F HA 0.700 5.224 4.527 -0.004 0.000 0.339 3 F C -0.362 175.434 175.800 -0.006 0.000 1.211 3 F CA -0.867 57.088 58.000 -0.075 0.000 1.099 3 F CB 1.409 40.315 39.000 -0.158 0.000 1.359 3 F HN 0.629 nan 8.300 nan 0.000 0.549 4 R N 3.469 123.761 120.500 -0.347 0.000 2.807 4 R HA 0.339 4.679 4.340 -0.001 0.000 0.276 4 R C -0.982 175.301 176.300 -0.028 0.000 0.979 4 R CA -1.241 54.804 56.100 -0.092 0.000 0.928 4 R CB 2.309 32.566 30.300 -0.071 0.000 1.191 4 R HN 0.649 nan 8.270 nan 0.000 0.471 5 K N 2.427 122.925 120.400 0.163 0.000 2.294 5 K HA 0.097 4.417 4.320 -0.001 0.000 0.288 5 K C -0.144 176.419 176.600 -0.061 0.000 1.072 5 K CA 0.291 56.624 56.287 0.076 0.000 0.960 5 K CB 0.229 32.693 32.500 -0.060 0.000 1.043 5 K HN 0.403 nan 8.250 nan 0.000 0.455 6 M N 3.723 123.261 119.600 -0.104 0.000 2.336 6 M HA 0.402 4.881 4.480 -0.001 0.000 0.342 6 M C -0.868 175.292 176.300 -0.234 0.000 1.128 6 M CA -0.368 54.836 55.300 -0.160 0.000 1.016 6 M CB 1.433 33.914 32.600 -0.198 0.000 1.665 6 M HN 0.632 nan 8.290 nan 0.000 0.445 7 A N 3.628 126.330 122.820 -0.196 0.000 2.269 7 A HA 0.719 5.039 4.320 -0.001 0.000 0.319 7 A C -0.968 176.470 177.584 -0.243 0.000 1.110 7 A CA -0.600 51.299 52.037 -0.229 0.000 0.847 7 A CB 0.454 19.378 19.000 -0.126 0.000 1.161 7 A HN 0.772 nan 8.150 nan 0.000 0.497 8 F N 0.544 120.445 119.950 -0.080 0.000 2.459 8 F HA 0.346 4.874 4.527 0.001 0.000 0.346 8 F C -1.660 174.222 175.800 0.137 0.000 1.128 8 F CA -1.284 56.740 58.000 0.039 0.000 1.268 8 F CB 0.064 39.114 39.000 0.083 0.000 1.161 8 F HN 0.276 nan 8.300 nan 0.000 0.583 9 P HA 0.008 nan 4.420 nan 0.000 0.265 9 P C 0.117 177.590 177.300 0.288 0.000 1.193 9 P CA 0.243 63.483 63.100 0.235 0.000 0.765 9 P CB 0.559 32.360 31.700 0.167 0.000 0.823 10 S N 1.016 116.852 115.700 0.226 0.000 2.575 10 S HA 0.068 4.538 4.470 -0.001 0.000 0.215 10 S C 2.001 176.612 174.600 0.018 0.000 0.966 10 S CA 0.358 58.671 58.200 0.187 0.000 0.911 10 S CB -0.729 62.607 63.200 0.227 0.000 0.780 10 S HN 0.482 nan 8.310 nan 0.000 0.514 11 G N 2.749 111.570 108.800 0.035 0.000 2.476 11 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 11 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 11 G C 1.465 176.343 174.900 -0.037 0.000 1.164 11 G CA 0.818 45.923 45.100 0.008 0.000 0.768 11 G HN 0.573 nan 8.290 nan 0.000 0.560 12 K N -0.227 120.133 120.400 -0.067 0.000 2.152 12 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 12 K C 2.430 178.953 176.600 -0.128 0.000 1.048 12 K CA 1.054 57.284 56.287 -0.096 0.000 0.933 12 K CB -0.088 32.349 32.500 -0.106 0.000 0.721 12 K HN 0.290 nan 8.250 nan 0.000 0.447 13 V N 1.065 120.838 119.914 -0.235 0.000 2.725 13 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 13 V C 1.767 177.811 176.094 -0.082 0.000 1.058 13 V CA 1.180 63.353 62.300 -0.212 0.000 1.080 13 V CB -0.232 31.236 31.823 -0.591 0.000 0.713 13 V HN 0.257 nan 8.190 nan 0.000 0.465 14 E N 1.127 121.291 120.200 -0.059 0.000 2.097 14 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 14 E C 2.179 178.788 176.600 0.014 0.000 1.000 14 E CA 1.485 57.886 56.400 0.002 0.000 0.804 14 E CB -0.451 29.261 29.700 0.020 0.000 0.740 14 E HN 0.625 nan 8.360 nan 0.000 0.454 15 G N -0.277 108.520 108.800 -0.006 0.000 2.776 15 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.209 15 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.209 15 G C 1.130 176.022 174.900 -0.014 0.000 1.145 15 G CA 0.388 45.484 45.100 -0.006 0.000 0.791 15 G HN 0.282 nan 8.290 nan 0.000 0.530 16 C N 0.411 119.712 119.300 0.002 0.000 3.070 16 C HA 0.428 4.888 4.460 -0.001 0.000 0.280 16 C C 0.650 175.703 174.990 0.105 0.000 1.264 16 C CA -0.794 58.235 59.018 0.018 0.000 1.690 16 C CB -0.633 27.084 27.740 -0.037 0.000 2.049 16 C HN 0.255 nan 8.230 nan 0.000 0.636 17 M N 2.342 121.995 119.600 0.089 0.000 2.185 17 M HA 0.449 4.928 4.480 -0.001 0.000 0.357 17 M C -0.004 176.360 176.300 0.106 0.000 1.260 17 M CA 0.343 55.689 55.300 0.077 0.000 1.124 17 M CB 0.462 33.091 32.600 0.048 0.000 1.600 17 M HN 0.206 nan 8.290 nan 0.000 0.467 18 V N 1.310 121.262 119.914 0.064 0.000 3.156 18 V HA 0.704 4.824 4.120 -0.001 0.000 0.311 18 V C -0.954 175.126 176.094 -0.022 0.000 1.208 18 V CA -1.025 61.283 62.300 0.013 0.000 1.063 18 V CB 2.041 33.827 31.823 -0.063 0.000 1.098 18 V HN 0.867 nan 8.190 nan 0.000 0.452 19 Q N 0.174 119.948 119.800 -0.043 0.000 2.312 19 Q HA 0.772 5.112 4.340 -0.001 0.000 0.263 19 Q C -1.893 174.074 176.000 -0.056 0.000 0.995 19 Q CA -0.643 55.139 55.803 -0.036 0.000 0.853 19 Q CB 2.245 30.974 28.738 -0.015 0.000 1.300 19 Q HN 0.784 nan 8.270 nan 0.000 0.448 20 V N 2.923 122.809 119.914 -0.046 0.000 2.531 20 V HA 0.518 4.638 4.120 -0.001 0.000 0.301 20 V C -0.740 175.353 176.094 -0.001 0.000 1.034 20 V CA -0.575 61.706 62.300 -0.031 0.000 0.865 20 V CB 2.144 33.936 31.823 -0.051 0.000 0.995 20 V HN 0.884 nan 8.190 nan 0.000 0.424 21 T N 3.307 117.873 114.554 0.020 0.000 2.848 21 T HA 0.477 4.826 4.350 -0.001 0.000 0.285 21 T C -0.981 173.718 174.700 -0.001 0.000 0.995 21 T CA -0.354 61.751 62.100 0.008 0.000 0.970 21 T CB 1.431 70.295 68.868 -0.007 0.000 0.976 21 T HN 0.772 nan 8.240 nan 0.000 0.441 22 C N 3.345 122.625 119.300 -0.033 0.000 2.446 22 C HA 0.768 5.228 4.460 -0.001 0.000 0.329 22 C C 1.368 176.296 174.990 -0.104 0.000 1.166 22 C CA 0.959 59.896 59.018 -0.135 0.000 1.341 22 C CB -0.461 27.176 27.740 -0.172 0.000 1.970 22 C HN 1.255 nan 8.230 nan 0.000 0.452 23 G N 5.092 113.815 108.800 -0.128 0.000 2.634 23 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.318 23 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.318 23 G C 0.883 175.753 174.900 -0.050 0.000 1.207 23 G CA 1.511 46.559 45.100 -0.087 0.000 0.987 23 G HN 1.809 nan 8.290 nan 0.000 0.547 24 T N -2.458 112.077 114.554 -0.030 0.000 3.085 24 T HA 0.510 4.860 4.350 -0.001 0.000 0.264 24 T C 0.649 175.352 174.700 0.004 0.000 1.019 24 T CA 1.218 63.310 62.100 -0.012 0.000 0.910 24 T CB 0.424 69.287 68.868 -0.008 0.000 1.059 24 T HN 0.697 nan 8.240 nan 0.000 0.542 25 T N 3.053 117.611 114.554 0.006 0.000 2.744 25 T HA 0.524 4.874 4.350 -0.001 0.000 0.291 25 T C -0.468 174.246 174.700 0.022 0.000 0.957 25 T CA -0.216 61.901 62.100 0.028 0.000 1.002 25 T CB 1.330 70.227 68.868 0.049 0.000 0.919 25 T HN 0.229 nan 8.240 nan 0.000 0.468 26 T N 5.037 119.609 114.554 0.031 0.000 2.829 26 T HA 0.729 5.079 4.350 -0.001 0.000 0.280 26 T C -0.659 174.055 174.700 0.023 0.000 0.999 26 T CA -0.729 61.384 62.100 0.022 0.000 0.983 26 T CB 0.952 69.837 68.868 0.028 0.000 0.968 26 T HN 0.455 nan 8.240 nan 0.000 0.446 27 L N 0.409 121.626 121.223 -0.010 0.000 2.656 27 L HA 0.708 5.048 4.340 -0.001 0.000 0.252 27 L C -0.845 175.989 176.870 -0.060 0.000 1.129 27 L CA -1.204 53.615 54.840 -0.035 0.000 0.962 27 L CB 0.504 42.511 42.059 -0.086 0.000 1.565 27 L HN 0.315 nan 8.230 nan 0.000 0.389 28 N N -0.267 118.378 118.700 -0.092 0.000 2.509 28 N HA 0.681 5.421 4.740 -0.001 0.000 0.287 28 N C -0.483 174.961 175.510 -0.110 0.000 1.121 28 N CA 0.065 53.064 53.050 -0.085 0.000 0.977 28 N CB 1.870 40.306 38.487 -0.085 0.000 1.167 28 N HN 0.986 nan 8.380 nan 0.000 0.476 29 G N -0.049 108.702 108.800 -0.082 0.000 2.569 29 G HA2 0.562 4.522 3.960 -0.001 0.000 0.300 29 G HA3 0.562 4.522 3.960 -0.001 0.000 0.300 29 G C -1.425 173.452 174.900 -0.039 0.000 1.269 29 G CA -0.422 44.628 45.100 -0.083 0.000 0.959 29 G HN 0.374 nan 8.290 nan 0.000 0.478 30 L N 0.671 121.879 121.223 -0.026 0.000 2.298 30 L HA 0.668 5.008 4.340 -0.001 0.000 0.284 30 L C -1.422 175.529 176.870 0.136 0.000 1.013 30 L CA -0.957 53.867 54.840 -0.025 0.000 0.824 30 L CB 1.263 43.190 42.059 -0.220 0.000 1.221 30 L HN 0.562 nan 8.230 nan 0.000 0.418 31 W N 8.045 129.294 121.300 -0.085 0.000 2.278 31 W HA 0.590 5.249 4.660 -0.001 0.000 0.317 31 W C -1.875 174.605 176.519 -0.065 0.000 1.030 31 W CA -1.425 55.886 57.345 -0.056 0.000 1.334 31 W CB 0.641 30.069 29.460 -0.053 0.000 1.215 31 W HN 0.345 nan 8.180 nan 0.000 0.405 32 L N 8.305 129.576 121.223 0.080 0.000 2.349 32 L HA 0.304 4.643 4.340 -0.001 0.000 0.278 32 L C 0.542 177.394 176.870 -0.031 0.000 0.996 32 L CA -0.784 53.977 54.840 -0.131 0.000 0.825 32 L CB 1.557 43.440 42.059 -0.293 0.000 1.243 32 L HN 0.417 nan 8.230 nan 0.000 0.412 33 D N 1.927 122.234 120.400 -0.155 0.000 3.996 33 D HA -0.284 4.356 4.640 -0.001 0.000 0.140 33 D C 0.502 176.834 176.300 0.054 0.000 0.829 33 D CA 2.136 56.100 54.000 -0.061 0.000 1.111 33 D CB -0.313 40.517 40.800 0.049 0.000 0.516 33 D HN 0.939 nan 8.370 nan 0.000 0.517 34 D N 0.704 121.189 120.400 0.141 0.000 2.463 34 D HA 0.149 4.789 4.640 -0.001 0.000 0.224 34 D C -0.306 176.095 176.300 0.169 0.000 1.174 34 D CA 0.170 54.298 54.000 0.214 0.000 0.829 34 D CB 0.061 40.930 40.800 0.115 0.000 0.993 34 D HN 0.147 nan 8.370 nan 0.000 0.497 35 T N -0.196 114.465 114.554 0.179 0.000 2.861 35 T HA 0.467 4.817 4.350 -0.001 0.000 0.287 35 T C -0.651 174.046 174.700 -0.006 0.000 1.003 35 T CA -0.596 61.487 62.100 -0.029 0.000 0.977 35 T CB 2.581 71.344 68.868 -0.175 0.000 0.996 35 T HN -0.153 nan 8.240 nan 0.000 0.448 36 V N 3.606 123.395 119.914 -0.209 0.000 2.448 36 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 36 V C -1.247 174.641 176.094 -0.344 0.000 1.025 36 V CA -0.883 61.321 62.300 -0.161 0.000 0.859 36 V CB 0.874 32.576 31.823 -0.202 0.000 0.988 36 V HN 0.826 nan 8.190 nan 0.000 0.431 37 Y N 3.932 124.159 120.300 -0.122 0.000 2.330 37 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 37 Y C 0.519 176.289 175.900 -0.216 0.000 1.036 37 Y CA -0.559 57.438 58.100 -0.172 0.000 1.125 37 Y CB 1.654 39.992 38.460 -0.203 0.000 1.194 37 Y HN 0.860 nan 8.280 nan 0.000 0.469 38 C N 1.601 120.827 119.300 -0.123 0.000 3.318 38 C HA 0.679 5.138 4.460 -0.001 0.000 0.322 38 C C -3.053 171.766 174.990 -0.286 0.000 1.398 38 C CA -3.001 55.891 59.018 -0.210 0.000 1.339 38 C CB 1.792 29.409 27.740 -0.206 0.000 1.668 38 C HN 0.500 nan 8.230 nan 0.000 0.462 39 P HA 0.203 nan 4.420 nan 0.000 0.264 39 P C 0.793 177.861 177.300 -0.387 0.000 1.193 39 P CA 0.140 62.870 63.100 -0.618 0.000 0.763 39 P CB 0.435 31.463 31.700 -1.120 0.000 0.810 40 R N 4.557 124.919 120.500 -0.229 0.000 2.193 40 R HA -0.181 4.158 4.340 -0.001 0.000 0.229 40 R C 1.717 178.012 176.300 -0.008 0.000 1.110 40 R CA 1.334 57.338 56.100 -0.161 0.000 0.988 40 R CB -1.071 29.061 30.300 -0.280 0.000 0.871 40 R HN 0.634 nan 8.270 nan 0.000 0.458 41 H N 0.273 119.366 119.070 0.039 0.000 2.560 41 H HA -0.010 4.545 4.556 -0.001 0.000 0.283 41 H C 1.661 177.072 175.328 0.138 0.000 1.028 41 H CA 0.826 57.005 56.048 0.218 0.000 1.221 41 H CB -0.026 29.859 29.762 0.204 0.000 1.363 41 H HN 0.157 nan 8.280 nan 0.000 0.594 42 V N 2.617 122.520 119.914 -0.019 0.000 2.688 42 V HA -0.217 3.902 4.120 -0.001 0.000 0.256 42 V C 2.338 178.497 176.094 0.108 0.000 1.084 42 V CA 1.725 64.047 62.300 0.037 0.000 1.103 42 V CB -0.657 31.150 31.823 -0.026 0.000 0.688 42 V HN 0.673 nan 8.190 nan 0.000 0.480 43 I N -2.598 118.070 120.570 0.162 0.000 3.684 43 I HA 0.184 4.354 4.170 -0.001 0.000 0.304 43 I C 0.644 176.810 176.117 0.083 0.000 1.278 43 I CA -0.264 61.103 61.300 0.111 0.000 1.272 43 I CB -0.772 37.321 38.000 0.156 0.000 1.029 43 I HN 0.144 nan 8.210 nan 0.000 0.458 44 C N 2.754 122.131 119.300 0.127 0.000 2.369 44 C HA 0.478 4.938 4.460 -0.001 0.000 0.358 44 C C 1.325 176.333 174.990 0.030 0.000 1.274 44 C CA -0.355 58.702 59.018 0.066 0.000 1.935 44 C CB 0.721 28.530 27.740 0.115 0.000 2.431 44 C HN 0.585 nan 8.230 nan 0.000 0.545 45 T N 0.584 115.133 114.554 -0.010 0.000 2.849 45 T HA 0.506 4.856 4.350 -0.001 0.000 0.284 45 T C 0.340 175.034 174.700 -0.010 0.000 1.004 45 T CA -0.489 61.603 62.100 -0.014 0.000 1.021 45 T CB 0.832 69.683 68.868 -0.029 0.000 1.013 45 T HN 0.953 nan 8.240 nan 0.000 0.527 46 A N 1.423 124.239 122.820 -0.008 0.000 2.594 46 A HA 0.425 4.745 4.320 -0.001 0.000 0.291 46 A C 0.990 178.566 177.584 -0.015 0.000 1.374 46 A CA 0.630 52.663 52.037 -0.007 0.000 1.025 46 A CB -1.679 17.318 19.000 -0.005 0.000 1.072 46 A HN 1.246 nan 8.150 nan 0.000 0.555 47 E N 0.765 120.954 120.200 -0.018 0.000 3.324 47 E HA -0.177 4.173 4.350 -0.001 0.000 0.134 47 E C 0.722 177.300 176.600 -0.037 0.000 0.711 47 E CA 0.748 57.133 56.400 -0.025 0.000 3.008 47 E CB -1.296 28.388 29.700 -0.026 0.000 1.272 47 E HN 0.408 nan 8.360 nan 0.000 0.749 48 D N 0.879 121.251 120.400 -0.048 0.000 2.345 48 D HA -0.234 4.406 4.640 -0.001 0.000 0.190 48 D C 1.671 177.919 176.300 -0.087 0.000 1.024 48 D CA 2.116 56.068 54.000 -0.080 0.000 0.893 48 D CB -0.233 40.513 40.800 -0.090 0.000 0.907 48 D HN 0.310 nan 8.370 nan 0.000 0.452 49 M N -0.247 119.325 119.600 -0.047 0.000 2.539 49 M HA -0.055 4.424 4.480 -0.001 0.000 0.261 49 M C 2.130 178.414 176.300 -0.026 0.000 1.069 49 M CA 0.498 55.782 55.300 -0.026 0.000 1.081 49 M CB -0.505 32.087 32.600 -0.013 0.000 1.412 49 M HN 0.119 nan 8.290 nan 0.000 0.482 50 L N -0.499 120.704 121.223 -0.034 0.000 2.095 50 L HA -0.094 4.246 4.340 -0.001 0.000 0.204 50 L C 0.954 177.807 176.870 -0.030 0.000 1.080 50 L CA 0.880 55.704 54.840 -0.026 0.000 0.759 50 L CB -0.189 41.855 42.059 -0.024 0.000 0.914 50 L HN 0.297 nan 8.230 nan 0.000 0.439 51 N N -0.471 118.199 118.700 -0.049 0.000 2.697 51 N HA 0.182 4.922 4.740 -0.001 0.000 0.253 51 N C -2.715 172.736 175.510 -0.099 0.000 1.604 51 N CA -1.341 51.677 53.050 -0.053 0.000 0.772 51 N CB 0.758 39.222 38.487 -0.038 0.000 1.267 51 N HN -0.135 nan 8.380 nan 0.000 0.510 52 P HA 0.208 nan 4.420 nan 0.000 0.280 52 P C -0.776 176.332 177.300 -0.319 0.000 1.244 52 P CA -0.193 62.701 63.100 -0.342 0.000 0.784 52 P CB 0.830 32.130 31.700 -0.666 0.000 0.913 53 N N 2.613 121.159 118.700 -0.256 0.000 2.501 53 N HA 0.096 4.835 4.740 -0.001 0.000 0.245 53 N C 0.290 175.715 175.510 -0.141 0.000 0.974 53 N CA -0.311 52.657 53.050 -0.137 0.000 0.941 53 N CB 0.406 38.863 38.487 -0.051 0.000 1.122 53 N HN 0.267 nan 8.380 nan 0.000 0.507 54 Y N 1.757 122.081 120.300 0.039 0.000 2.373 54 Y HA -0.070 4.480 4.550 -0.001 0.000 0.293 54 Y C 2.317 178.245 175.900 0.047 0.000 1.129 54 Y CA 0.871 59.000 58.100 0.050 0.000 1.226 54 Y CB 0.283 38.781 38.460 0.062 0.000 1.000 54 Y HN 0.630 nan 8.280 nan 0.000 0.549 55 E N 0.521 120.825 120.200 0.174 0.000 2.047 55 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 55 E C 1.495 178.141 176.600 0.077 0.000 0.987 55 E CA 1.574 58.043 56.400 0.115 0.000 0.799 55 E CB -0.106 29.645 29.700 0.084 0.000 0.752 55 E HN 0.467 nan 8.360 nan 0.000 0.449 56 D N -0.245 120.181 120.400 0.043 0.000 2.117 56 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 56 D C 2.088 178.395 176.300 0.012 0.000 0.987 56 D CA 0.986 54.997 54.000 0.017 0.000 0.829 56 D CB 0.039 40.836 40.800 -0.006 0.000 0.961 56 D HN 0.179 nan 8.370 nan 0.000 0.460 57 L N -0.164 121.060 121.223 0.003 0.000 2.093 57 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 57 L C 2.222 179.116 176.870 0.040 0.000 1.085 57 L CA 0.317 55.156 54.840 -0.001 0.000 0.755 57 L CB -0.271 41.769 42.059 -0.033 0.000 0.904 57 L HN 0.204 nan 8.230 nan 0.000 0.435 58 L N -0.188 121.095 121.223 0.100 0.000 2.109 58 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 58 L C 2.183 179.127 176.870 0.123 0.000 1.086 58 L CA 1.432 56.354 54.840 0.137 0.000 0.760 58 L CB -0.263 41.917 42.059 0.201 0.000 0.910 58 L HN 0.111 nan 8.230 nan 0.000 0.437 59 I N -0.846 119.782 120.570 0.098 0.000 2.614 59 I HA -0.254 3.916 4.170 -0.001 0.000 0.258 59 I C 2.170 178.320 176.117 0.054 0.000 1.189 59 I CA 0.859 62.213 61.300 0.089 0.000 1.462 59 I CB -0.112 37.926 38.000 0.063 0.000 1.092 59 I HN 0.258 nan 8.210 nan 0.000 0.442 60 R N 0.629 121.140 120.500 0.019 0.000 2.316 60 R HA 0.020 4.359 4.340 -0.001 0.000 0.202 60 R C 0.227 176.487 176.300 -0.066 0.000 1.029 60 R CA 0.468 56.556 56.100 -0.020 0.000 1.018 60 R CB -0.017 30.263 30.300 -0.033 0.000 0.888 60 R HN 0.280 nan 8.270 nan 0.000 0.471 61 K N 0.811 121.168 120.400 -0.072 0.000 2.123 61 K HA 0.219 4.539 4.320 -0.001 0.000 0.259 61 K C 0.066 176.591 176.600 -0.124 0.000 0.960 61 K CA -0.331 55.841 56.287 -0.191 0.000 0.872 61 K CB 1.976 34.289 32.500 -0.311 0.000 1.079 61 K HN -0.037 nan 8.250 nan 0.000 0.440 62 S N 0.511 116.065 115.700 -0.244 0.000 2.767 62 S HA 0.227 4.696 4.470 -0.001 0.000 0.300 62 S C 0.833 175.377 174.600 -0.093 0.000 1.123 62 S CA -0.748 57.375 58.200 -0.129 0.000 0.992 62 S CB 0.928 63.930 63.200 -0.330 0.000 1.138 62 S HN 0.493 nan 8.310 nan 0.000 0.550 63 N N 1.896 120.701 118.700 0.175 0.000 2.094 63 N HA -0.168 4.572 4.740 -0.001 0.000 0.191 63 N C 1.624 177.255 175.510 0.203 0.000 1.023 63 N CA 1.959 55.171 53.050 0.271 0.000 0.857 63 N CB -0.916 37.739 38.487 0.280 0.000 1.013 63 N HN 0.886 nan 8.380 nan 0.000 0.426 64 H N -1.070 118.039 119.070 0.066 0.000 2.555 64 H HA 0.264 4.820 4.556 -0.001 0.000 0.269 64 H C 1.096 176.387 175.328 -0.062 0.000 0.988 64 H CA 0.571 56.626 56.048 0.012 0.000 1.178 64 H CB -0.400 29.362 29.762 -0.000 0.000 1.373 64 H HN 0.015 nan 8.280 nan 0.000 0.588 65 S N 0.294 115.757 115.700 -0.395 0.000 2.474 65 S HA 0.017 4.487 4.470 -0.001 0.000 0.235 65 S C 0.085 174.372 174.600 -0.521 0.000 0.997 65 S CA 0.296 58.195 58.200 -0.503 0.000 0.949 65 S CB -0.271 62.482 63.200 -0.745 0.000 0.766 65 S HN 0.205 nan 8.310 nan 0.000 0.517 66 F N 1.469 121.335 119.950 -0.139 0.000 2.404 66 F HA 0.523 5.049 4.527 -0.001 0.000 0.354 66 F C -0.266 175.480 175.800 -0.090 0.000 1.122 66 F CA -1.287 56.640 58.000 -0.121 0.000 1.080 66 F CB 1.016 39.930 39.000 -0.143 0.000 1.131 66 F HN -0.059 nan 8.300 nan 0.000 0.471 67 L N 5.724 126.991 121.223 0.072 0.000 2.276 67 L HA 0.654 4.994 4.340 -0.001 0.000 0.286 67 L C -1.092 175.776 176.870 -0.004 0.000 1.024 67 L CA -0.483 54.368 54.840 0.018 0.000 0.826 67 L CB 0.825 42.879 42.059 -0.008 0.000 1.211 67 L HN 0.339 nan 8.230 nan 0.000 0.422 68 V N 5.339 125.223 119.914 -0.049 0.000 2.435 68 V HA 0.560 4.680 4.120 -0.001 0.000 0.290 68 V C -0.308 175.700 176.094 -0.144 0.000 1.030 68 V CA -0.534 61.696 62.300 -0.118 0.000 0.881 68 V CB 1.571 33.275 31.823 -0.199 0.000 0.983 68 V HN 0.777 nan 8.190 nan 0.000 0.445 69 Q N 2.646 122.365 119.800 -0.134 0.000 2.323 69 Q HA 0.741 5.081 4.340 -0.001 0.000 0.271 69 Q C -0.749 175.179 176.000 -0.121 0.000 1.048 69 Q CA -0.644 55.088 55.803 -0.118 0.000 0.792 69 Q CB 2.641 31.344 28.738 -0.059 0.000 1.280 69 Q HN 0.869 nan 8.270 nan 0.000 0.441 70 A N 2.009 124.751 122.820 -0.129 0.000 2.253 70 A HA 0.745 5.065 4.320 -0.001 0.000 0.316 70 A C 0.774 178.368 177.584 0.015 0.000 1.327 70 A CA 0.491 52.507 52.037 -0.035 0.000 0.917 70 A CB -0.086 18.913 19.000 -0.001 0.000 1.162 70 A HN 0.940 nan 8.150 nan 0.000 0.535 71 G N 2.858 111.677 108.800 0.031 0.000 2.583 71 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.292 71 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.292 71 G C 0.542 175.450 174.900 0.014 0.000 1.203 71 G CA 0.530 45.649 45.100 0.032 0.000 0.987 71 G HN 0.781 nan 8.290 nan 0.000 0.554 72 N N 0.495 119.203 118.700 0.014 0.000 2.322 72 N HA 0.245 4.985 4.740 -0.001 0.000 0.194 72 N C 0.247 175.755 175.510 -0.004 0.000 1.126 72 N CA 0.697 53.750 53.050 0.005 0.000 0.845 72 N CB 0.646 39.139 38.487 0.011 0.000 0.976 72 N HN 0.449 nan 8.380 nan 0.000 0.475 73 V N 1.461 121.369 119.914 -0.010 0.000 2.350 73 V HA 0.174 4.293 4.120 -0.001 0.000 0.276 73 V C 0.481 176.541 176.094 -0.057 0.000 1.028 73 V CA -0.902 61.385 62.300 -0.021 0.000 0.860 73 V CB 1.588 33.409 31.823 -0.004 0.000 0.990 73 V HN 0.132 nan 8.190 nan 0.000 0.453 74 Q N 3.863 123.631 119.800 -0.053 0.000 2.313 74 Q HA 0.304 4.643 4.340 -0.001 0.000 0.266 74 Q C -1.361 174.574 176.000 -0.108 0.000 0.989 74 Q CA -0.518 55.239 55.803 -0.076 0.000 0.890 74 Q CB 0.887 29.597 28.738 -0.047 0.000 1.200 74 Q HN 0.547 nan 8.270 nan 0.000 0.396 75 L N 4.603 125.722 121.223 -0.174 0.000 2.265 75 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 75 L C 0.156 176.941 176.870 -0.141 0.000 1.033 75 L CA 0.090 54.801 54.840 -0.216 0.000 0.814 75 L CB 1.154 42.946 42.059 -0.445 0.000 1.203 75 L HN 0.630 nan 8.230 nan 0.000 0.423 76 R N 2.095 122.546 120.500 -0.081 0.000 2.449 76 R HA 0.302 4.642 4.340 -0.001 0.000 0.296 76 R C -0.770 175.507 176.300 -0.039 0.000 1.047 76 R CA -0.302 55.776 56.100 -0.038 0.000 1.018 76 R CB 0.578 30.869 30.300 -0.015 0.000 0.962 76 R HN 0.404 nan 8.270 nan 0.000 0.428 77 V N 7.731 127.641 119.914 -0.008 0.000 2.455 77 V HA 0.060 4.180 4.120 -0.001 0.000 0.273 77 V C 1.225 177.345 176.094 0.043 0.000 1.045 77 V CA 0.072 62.372 62.300 -0.001 0.000 0.976 77 V CB 1.017 32.853 31.823 0.021 0.000 0.993 77 V HN 0.789 nan 8.190 nan 0.000 0.475 78 I N 1.662 122.246 120.570 0.022 0.000 4.082 78 I HA 0.724 4.894 4.170 -0.001 0.000 0.337 78 I C 0.614 176.752 176.117 0.034 0.000 1.352 78 I CA 0.015 61.336 61.300 0.035 0.000 1.097 78 I CB 0.616 38.627 38.000 0.017 0.000 1.048 78 I HN 0.628 nan 8.210 nan 0.000 0.393 79 G N 1.510 110.329 108.800 0.033 0.000 2.519 79 G HA2 0.492 4.452 3.960 -0.001 0.000 0.292 79 G HA3 0.492 4.452 3.960 -0.001 0.000 0.292 79 G C -1.703 173.197 174.900 0.001 0.000 1.507 79 G CA -0.496 44.602 45.100 -0.003 0.000 0.806 79 G HN 0.479 nan 8.290 nan 0.000 0.523 80 H N -1.710 117.300 119.070 -0.100 0.000 3.037 80 H HA 0.864 5.419 4.556 -0.001 0.000 0.355 80 H C -0.783 174.475 175.328 -0.116 0.000 1.263 80 H CA -0.478 55.462 56.048 -0.179 0.000 1.129 80 H CB 1.661 31.260 29.762 -0.271 0.000 1.861 80 H HN 1.343 nan 8.280 nan 0.000 0.546 81 S N 1.719 117.375 115.700 -0.073 0.000 2.567 81 S HA 0.462 4.932 4.470 -0.001 0.000 0.270 81 S C -0.935 173.646 174.600 -0.031 0.000 1.152 81 S CA -1.081 57.082 58.200 -0.063 0.000 0.835 81 S CB 2.389 65.537 63.200 -0.087 0.000 1.115 81 S HN 0.785 nan 8.310 nan 0.000 0.459 82 M N 2.022 121.620 119.600 -0.004 0.000 2.336 82 M HA 0.491 4.971 4.480 -0.001 0.000 0.342 82 M C -0.991 175.299 176.300 -0.016 0.000 1.128 82 M CA -0.247 55.047 55.300 -0.011 0.000 1.016 82 M CB 1.610 34.222 32.600 0.020 0.000 1.665 82 M HN 0.887 nan 8.290 nan 0.000 0.445 83 Q N 5.167 124.953 119.800 -0.024 0.000 2.347 83 Q HA 0.303 4.643 4.340 -0.001 0.000 0.265 83 Q C -0.516 175.462 176.000 -0.037 0.000 1.024 83 Q CA -0.536 55.260 55.803 -0.013 0.000 0.731 83 Q CB 0.832 29.580 28.738 0.017 0.000 1.245 83 Q HN 1.065 nan 8.270 nan 0.000 0.472 84 N N 1.644 120.323 118.700 -0.036 0.000 1.241 84 N HA -0.292 4.448 4.740 -0.001 0.000 0.135 84 N C 0.131 175.589 175.510 -0.087 0.000 0.723 84 N CA 1.893 54.911 53.050 -0.053 0.000 0.950 84 N CB -1.222 37.223 38.487 -0.070 0.000 1.215 84 N HN 0.732 nan 8.380 nan 0.000 0.520 85 C N 1.724 120.952 119.300 -0.120 0.000 2.559 85 C HA 0.444 4.903 4.460 -0.001 0.000 0.300 85 C C 0.837 175.772 174.990 -0.092 0.000 1.288 85 C CA -0.424 58.508 59.018 -0.143 0.000 1.699 85 C CB -1.644 25.995 27.740 -0.170 0.000 1.819 85 C HN 0.157 nan 8.230 nan 0.000 0.600 86 L N 0.520 121.684 121.223 -0.098 0.000 2.330 86 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 86 L C -0.377 176.434 176.870 -0.098 0.000 1.013 86 L CA -0.546 54.242 54.840 -0.087 0.000 0.816 86 L CB 1.420 43.448 42.059 -0.051 0.000 1.287 86 L HN 0.025 nan 8.230 nan 0.000 0.435 87 L N 2.110 123.255 121.223 -0.131 0.000 2.325 87 L HA 0.501 4.841 4.340 -0.001 0.000 0.279 87 L C -0.231 176.510 176.870 -0.216 0.000 1.054 87 L CA -0.585 54.159 54.840 -0.161 0.000 0.804 87 L CB 1.431 43.362 42.059 -0.213 0.000 1.200 87 L HN 0.514 nan 8.230 nan 0.000 0.436 88 R N 3.942 124.298 120.500 -0.240 0.000 2.288 88 R HA 0.543 4.882 4.340 -0.001 0.000 0.326 88 R C -1.294 174.806 176.300 -0.333 0.000 0.959 88 R CA -0.494 55.384 56.100 -0.370 0.000 0.834 88 R CB 1.168 31.286 30.300 -0.304 0.000 1.157 88 R HN 0.473 nan 8.270 nan 0.000 0.470 89 L N 3.234 124.226 121.223 -0.386 0.000 2.265 89 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 89 L C 0.211 176.938 176.870 -0.238 0.000 1.033 89 L CA -0.655 53.988 54.840 -0.328 0.000 0.814 89 L CB 1.288 43.103 42.059 -0.405 0.000 1.203 89 L HN 0.388 nan 8.230 nan 0.000 0.423 90 K N 3.617 123.923 120.400 -0.157 0.000 2.276 90 K HA 0.481 4.801 4.320 -0.001 0.000 0.283 90 K C -0.522 176.033 176.600 -0.074 0.000 1.044 90 K CA -0.484 55.747 56.287 -0.093 0.000 0.944 90 K CB 1.194 33.659 32.500 -0.060 0.000 1.012 90 K HN 0.501 nan 8.250 nan 0.000 0.472 91 V N 0.613 120.498 119.914 -0.049 0.000 2.994 91 V HA 0.322 4.442 4.120 -0.001 0.000 0.318 91 V C 0.342 176.442 176.094 0.009 0.000 1.085 91 V CA -0.645 61.622 62.300 -0.056 0.000 0.998 91 V CB 1.680 33.403 31.823 -0.166 0.000 1.063 91 V HN 0.904 nan 8.190 nan 0.000 0.447 92 D N -0.532 119.870 120.400 0.003 0.000 2.319 92 D HA 0.164 4.804 4.640 -0.001 0.000 0.230 92 D C 0.442 176.779 176.300 0.062 0.000 1.094 92 D CA 0.299 54.316 54.000 0.027 0.000 0.856 92 D CB 0.402 41.210 40.800 0.014 0.000 0.915 92 D HN 0.646 nan 8.370 nan 0.000 0.517 93 T N -1.062 113.560 114.554 0.113 0.000 2.894 93 T HA 0.468 4.817 4.350 -0.001 0.000 0.309 93 T C -1.213 173.700 174.700 0.355 0.000 1.208 93 T CA -0.552 61.663 62.100 0.193 0.000 1.016 93 T CB 1.620 70.598 68.868 0.184 0.000 1.192 93 T HN -0.065 nan 8.240 nan 0.000 0.491 94 S N 2.709 118.559 115.700 0.250 0.000 2.617 94 S HA 0.470 4.939 4.470 -0.001 0.000 0.283 94 S C -0.190 174.366 174.600 -0.073 0.000 1.189 94 S CA -0.775 57.514 58.200 0.148 0.000 1.036 94 S CB 0.995 64.215 63.200 0.033 0.000 1.014 94 S HN 0.686 nan 8.310 nan 0.000 0.522 95 N N 2.935 121.262 118.700 -0.622 0.000 2.415 95 N HA 0.253 4.993 4.740 -0.001 0.000 0.246 95 N C -1.610 173.584 175.510 -0.527 0.000 1.078 95 N CA -2.192 50.153 53.050 -1.175 0.000 0.942 95 N CB 0.865 38.160 38.487 -1.986 0.000 1.140 95 N HN 0.234 nan 8.380 nan 0.000 0.501 96 P HA -0.055 nan 4.420 nan 0.000 0.230 96 P C 0.078 177.281 177.300 -0.162 0.000 1.158 96 P CA 0.909 63.904 63.100 -0.174 0.000 0.769 96 P CB 0.353 31.994 31.700 -0.097 0.000 0.807 97 K N -0.400 119.869 120.400 -0.218 0.000 2.444 97 K HA 0.105 4.425 4.320 -0.001 0.000 0.193 97 K C 0.304 176.814 176.600 -0.151 0.000 1.024 97 K CA 0.117 56.312 56.287 -0.154 0.000 1.077 97 K CB -0.291 32.129 32.500 -0.132 0.000 0.833 97 K HN 0.079 nan 8.250 nan 0.000 0.517 98 T N 4.877 119.312 114.554 -0.197 0.000 2.831 98 T HA 0.029 4.379 4.350 -0.001 0.000 0.291 98 T C -1.859 172.831 174.700 -0.018 0.000 0.981 98 T CA -0.701 61.325 62.100 -0.124 0.000 1.174 98 T CB 0.393 69.190 68.868 -0.119 0.000 0.929 98 T HN 0.191 nan 8.240 nan 0.000 0.532 99 P HA 0.306 nan 4.420 nan 0.000 0.278 99 P C -0.429 176.954 177.300 0.138 0.000 1.266 99 P CA -0.891 62.241 63.100 0.053 0.000 0.807 99 P CB 0.745 32.459 31.700 0.024 0.000 1.094 100 K N 0.926 121.369 120.400 0.073 0.000 2.511 100 K HA 0.073 4.393 4.320 -0.001 0.000 0.280 100 K C 0.149 176.819 176.600 0.117 0.000 1.008 100 K CA 0.830 57.147 56.287 0.049 0.000 1.050 100 K CB -0.851 31.646 32.500 -0.005 0.000 0.889 100 K HN 0.636 nan 8.250 nan 0.000 0.484 101 Y N -1.417 118.857 120.300 -0.043 0.000 2.638 101 Y HA 0.637 5.186 4.550 -0.001 0.000 0.335 101 Y C -0.936 174.929 175.900 -0.057 0.000 1.155 101 Y CA -1.263 56.820 58.100 -0.029 0.000 1.046 101 Y CB 1.620 40.172 38.460 0.153 0.000 1.303 101 Y HN 0.388 nan 8.280 nan 0.000 0.460 102 K N 1.660 122.115 120.400 0.092 0.000 2.482 102 K HA 0.532 4.851 4.320 -0.001 0.000 0.257 102 K C -1.924 174.903 176.600 0.377 0.000 0.969 102 K CA -0.815 55.476 56.287 0.006 0.000 0.842 102 K CB 2.720 35.217 32.500 -0.004 0.000 1.359 102 K HN 0.676 nan 8.250 nan 0.000 0.441 103 F N 2.052 122.099 119.950 0.162 0.000 2.415 103 F HA 0.439 4.966 4.527 -0.001 0.000 0.348 103 F C 0.221 176.061 175.800 0.067 0.000 1.119 103 F CA -1.166 56.916 58.000 0.136 0.000 1.069 103 F CB 1.741 40.782 39.000 0.068 0.000 1.124 103 F HN 0.136 nan 8.300 nan 0.000 0.472 104 V N 1.782 121.846 119.914 0.251 0.000 2.876 104 V HA 0.614 4.734 4.120 -0.001 0.000 0.312 104 V C -1.060 175.112 176.094 0.130 0.000 1.085 104 V CA -1.138 61.248 62.300 0.144 0.000 0.945 104 V CB 2.028 33.910 31.823 0.098 0.000 1.017 104 V HN 0.868 nan 8.190 nan 0.000 0.428 105 R N 3.947 124.519 120.500 0.119 0.000 2.265 105 R HA 0.692 5.032 4.340 -0.001 0.000 0.328 105 R C -0.155 176.278 176.300 0.222 0.000 0.969 105 R CA -0.668 55.536 56.100 0.174 0.000 0.832 105 R CB 1.136 31.479 30.300 0.072 0.000 1.139 105 R HN 0.977 nan 8.270 nan 0.000 0.457 106 I N 0.287 121.027 120.570 0.284 0.000 2.886 106 I HA 0.303 4.473 4.170 -0.001 0.000 0.299 106 I C -0.240 175.995 176.117 0.197 0.000 1.044 106 I CA -0.934 60.456 61.300 0.150 0.000 1.310 106 I CB 1.085 39.100 38.000 0.026 0.000 1.441 106 I HN 0.368 nan 8.210 nan 0.000 0.578 107 Q N 2.802 122.677 119.800 0.124 0.000 2.230 107 Q HA 0.462 4.802 4.340 -0.001 0.000 0.248 107 Q C -2.366 173.674 176.000 0.066 0.000 0.915 107 Q CA -1.988 53.889 55.803 0.124 0.000 0.900 107 Q CB 0.917 29.717 28.738 0.103 0.000 1.229 107 Q HN 0.443 nan 8.270 nan 0.000 0.439 108 P HA -0.025 nan 4.420 nan 0.000 0.263 108 P C 0.571 177.852 177.300 -0.031 0.000 1.175 108 P CA 1.281 64.346 63.100 -0.058 0.000 0.761 108 P CB 0.370 31.959 31.700 -0.185 0.000 0.794 109 G N 1.251 110.025 108.800 -0.044 0.000 2.213 109 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 109 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 109 G C 0.081 174.968 174.900 -0.021 0.000 0.991 109 G CA -0.361 44.710 45.100 -0.048 0.000 0.629 109 G HN 0.570 nan 8.290 nan 0.000 0.517 110 Q N 1.038 120.847 119.800 0.014 0.000 2.260 110 Q HA 0.563 4.902 4.340 -0.001 0.000 0.238 110 Q C 0.523 176.563 176.000 0.066 0.000 0.948 110 Q CA 0.373 56.205 55.803 0.048 0.000 0.895 110 Q CB 1.134 29.913 28.738 0.067 0.000 1.218 110 Q HN 0.499 nan 8.270 nan 0.000 0.470 111 T N -1.321 113.272 114.554 0.065 0.000 2.950 111 T HA 0.803 5.152 4.350 -0.001 0.000 0.288 111 T C -0.551 174.232 174.700 0.139 0.000 1.035 111 T CA -0.738 61.346 62.100 -0.028 0.000 1.028 111 T CB 0.760 69.561 68.868 -0.112 0.000 1.109 111 T HN 0.546 nan 8.240 nan 0.000 0.514 112 F N -2.242 117.625 119.950 -0.139 0.000 2.741 112 F HA 0.719 5.246 4.527 0.001 0.000 0.311 112 F C -0.954 174.676 175.800 -0.284 0.000 1.149 112 F CA -1.298 56.606 58.000 -0.160 0.000 0.930 112 F CB 0.830 39.739 39.000 -0.151 0.000 1.312 112 F HN 0.574 nan 8.300 nan 0.000 0.450 113 S N 0.967 116.488 115.700 -0.298 0.000 2.585 113 S HA 0.745 5.215 4.470 -0.001 0.000 0.277 113 S C -0.774 173.518 174.600 -0.513 0.000 1.241 113 S CA -0.695 57.163 58.200 -0.570 0.000 1.041 113 S CB 1.739 64.437 63.200 -0.836 0.000 0.987 113 S HN 0.550 nan 8.310 nan 0.000 0.512 114 V N 3.283 122.905 119.914 -0.486 0.000 2.495 114 V HA 0.403 4.522 4.120 -0.001 0.000 0.298 114 V C -0.728 175.261 176.094 -0.174 0.000 1.031 114 V CA -0.742 61.394 62.300 -0.273 0.000 0.871 114 V CB 1.605 33.036 31.823 -0.654 0.000 0.988 114 V HN 0.697 nan 8.190 nan 0.000 0.432 115 L N 5.499 126.854 121.223 0.220 0.000 2.272 115 L HA 0.750 5.089 4.340 -0.001 0.000 0.284 115 L C 0.557 177.516 176.870 0.148 0.000 1.045 115 L CA -0.043 54.914 54.840 0.196 0.000 0.842 115 L CB 0.664 42.888 42.059 0.274 0.000 1.224 115 L HN 0.747 nan 8.230 nan 0.000 0.430 116 A N 4.784 127.680 122.820 0.126 0.000 2.454 116 A HA 0.532 4.852 4.320 -0.001 0.000 0.260 116 A C -0.231 177.395 177.584 0.069 0.000 1.106 116 A CA -0.226 51.922 52.037 0.184 0.000 0.780 116 A CB -0.194 18.970 19.000 0.272 0.000 1.044 116 A HN 0.812 nan 8.150 nan 0.000 0.498 117 C N 1.050 120.273 119.300 -0.129 0.000 2.889 117 C HA 0.786 5.246 4.460 -0.001 0.000 0.307 117 C C -1.054 173.595 174.990 -0.568 0.000 1.251 117 C CA -0.652 58.269 59.018 -0.162 0.000 1.593 117 C CB 0.908 28.621 27.740 -0.045 0.000 2.104 117 C HN 0.793 nan 8.230 nan 0.000 0.476 118 Y N 1.090 121.447 120.300 0.094 0.000 2.386 118 Y HA 0.379 4.929 4.550 -0.001 0.000 0.334 118 Y C 0.644 176.577 175.900 0.056 0.000 1.002 118 Y CA -0.582 57.564 58.100 0.077 0.000 1.068 118 Y CB 0.941 39.448 38.460 0.079 0.000 1.203 118 Y HN 0.800 nan 8.280 nan 0.000 0.443 119 N N 2.178 120.966 118.700 0.147 0.000 2.725 119 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 119 N C 1.013 176.560 175.510 0.061 0.000 1.103 119 N CA 1.511 54.616 53.050 0.092 0.000 0.707 119 N CB -0.950 37.599 38.487 0.103 0.000 1.043 119 N HN 1.280 nan 8.380 nan 0.000 0.553 120 G N -1.943 106.881 108.800 0.039 0.000 2.179 120 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 120 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 120 G C -0.033 174.899 174.900 0.054 0.000 0.977 120 G CA 0.623 45.742 45.100 0.031 0.000 0.641 120 G HN 0.526 nan 8.290 nan 0.000 0.533 121 S N 1.375 117.122 115.700 0.077 0.000 2.503 121 S HA 0.681 5.150 4.470 -0.001 0.000 0.301 121 S C -2.578 172.090 174.600 0.112 0.000 1.087 121 S CA -1.104 57.152 58.200 0.092 0.000 1.042 121 S CB 2.700 65.959 63.200 0.100 0.000 1.043 121 S HN 0.154 nan 8.310 nan 0.000 0.489 122 P HA 0.286 nan 4.420 nan 0.000 0.275 122 P C 0.191 177.583 177.300 0.152 0.000 1.227 122 P CA -0.174 62.996 63.100 0.117 0.000 0.781 122 P CB 1.107 32.865 31.700 0.097 0.000 0.906 123 S N 1.438 117.254 115.700 0.193 0.000 2.599 123 S HA 0.458 4.927 4.470 -0.001 0.000 0.236 123 S C 0.527 175.228 174.600 0.168 0.000 1.077 123 S CA 0.637 58.966 58.200 0.214 0.000 0.906 123 S CB -0.204 63.216 63.200 0.366 0.000 0.804 123 S HN 0.630 nan 8.310 nan 0.000 0.497 124 G N 0.068 108.972 108.800 0.172 0.000 2.547 124 G HA2 0.498 4.458 3.960 -0.001 0.000 0.291 124 G HA3 0.498 4.458 3.960 -0.001 0.000 0.291 124 G C -2.163 172.828 174.900 0.152 0.000 1.471 124 G CA -0.099 45.095 45.100 0.158 0.000 0.798 124 G HN 0.542 nan 8.290 nan 0.000 0.504 125 V N 1.174 121.167 119.914 0.132 0.000 2.604 125 V HA 0.928 5.048 4.120 -0.001 0.000 0.305 125 V C -1.203 174.938 176.094 0.078 0.000 1.043 125 V CA -0.774 61.565 62.300 0.066 0.000 0.888 125 V CB 1.306 33.191 31.823 0.104 0.000 0.995 125 V HN 1.313 nan 8.190 nan 0.000 0.429 126 Y N 2.925 123.178 120.300 -0.079 0.000 2.625 126 Y HA 0.815 5.364 4.550 -0.001 0.000 0.338 126 Y C -0.888 174.873 175.900 -0.232 0.000 1.123 126 Y CA -1.333 56.674 58.100 -0.155 0.000 1.046 126 Y CB 1.596 39.947 38.460 -0.182 0.000 1.299 126 Y HN 0.576 nan 8.280 nan 0.000 0.464 127 Q N 1.797 121.542 119.800 -0.091 0.000 2.282 127 Q HA 0.753 5.093 4.340 -0.001 0.000 0.260 127 Q C -0.981 174.841 176.000 -0.296 0.000 0.964 127 Q CA -0.364 55.272 55.803 -0.279 0.000 0.880 127 Q CB 1.535 30.100 28.738 -0.288 0.000 1.286 127 Q HN 1.038 nan 8.270 nan 0.000 0.445 128 C N 0.649 119.640 119.300 -0.514 0.000 3.285 128 C HA 1.054 5.514 4.460 -0.001 0.000 0.320 128 C C -0.624 173.977 174.990 -0.648 0.000 1.411 128 C CA -0.778 57.921 59.018 -0.531 0.000 1.429 128 C CB 0.934 28.394 27.740 -0.467 0.000 1.812 128 C HN 0.963 nan 8.230 nan 0.000 0.454 129 A N 1.089 123.632 122.820 -0.462 0.000 2.337 129 A HA 0.748 5.068 4.320 -0.001 0.000 0.329 129 A C -0.429 177.018 177.584 -0.228 0.000 1.146 129 A CA -0.516 51.328 52.037 -0.321 0.000 0.800 129 A CB 1.004 19.871 19.000 -0.222 0.000 1.220 129 A HN 1.293 nan 8.150 nan 0.000 0.472 130 M N 3.222 122.789 119.600 -0.056 0.000 2.227 130 M HA 0.246 4.726 4.480 -0.001 0.000 0.349 130 M C 0.134 176.407 176.300 -0.046 0.000 1.443 130 M CA -0.291 55.021 55.300 0.020 0.000 1.110 130 M CB 0.248 32.877 32.600 0.049 0.000 1.773 130 M HN 0.651 nan 8.290 nan 0.000 0.463 131 R N 5.184 125.662 120.500 -0.037 0.000 2.738 131 R HA 0.165 4.504 4.340 -0.001 0.000 0.268 131 R C -1.895 174.349 176.300 -0.092 0.000 1.062 131 R CA -2.010 54.056 56.100 -0.056 0.000 1.158 131 R CB -0.702 29.586 30.300 -0.021 0.000 1.046 131 R HN 0.498 nan 8.270 nan 0.000 0.493 132 P HA -0.152 nan 4.420 nan 0.000 0.218 132 P C 0.521 177.708 177.300 -0.188 0.000 1.146 132 P CA 1.388 64.407 63.100 -0.136 0.000 0.813 132 P CB 0.134 31.791 31.700 -0.072 0.000 0.778 133 N N -1.923 116.744 118.700 -0.056 0.000 2.322 133 N HA -0.071 4.669 4.740 -0.001 0.000 0.194 133 N C -0.141 175.545 175.510 0.294 0.000 1.126 133 N CA 0.019 53.123 53.050 0.090 0.000 0.845 133 N CB -1.143 37.429 38.487 0.141 0.000 0.976 133 N HN 0.208 nan 8.380 nan 0.000 0.475 134 H N -2.552 116.638 119.070 0.200 0.000 3.642 134 H HA -0.165 4.391 4.556 -0.000 0.000 0.185 134 H C -0.135 175.394 175.328 0.335 0.000 0.992 134 H CA 1.285 57.501 56.048 0.280 0.000 1.216 134 H CB -2.287 27.703 29.762 0.378 0.000 1.055 134 H HN 0.598 nan 8.280 nan 0.000 0.351 135 T N -0.510 114.250 114.554 0.345 0.000 2.881 135 T HA 0.625 4.974 4.350 -0.001 0.000 0.278 135 T C 0.666 175.454 174.700 0.146 0.000 0.982 135 T CA -0.439 61.810 62.100 0.248 0.000 0.989 135 T CB 1.967 70.926 68.868 0.152 0.000 1.058 135 T HN 0.469 nan 8.240 nan 0.000 0.529 136 I N -1.907 118.754 120.570 0.151 0.000 2.569 136 I HA 0.580 4.750 4.170 -0.001 0.000 0.296 136 I C -0.585 175.589 176.117 0.095 0.000 1.028 136 I CA -1.402 59.942 61.300 0.074 0.000 1.082 136 I CB 2.062 40.066 38.000 0.008 0.000 1.264 136 I HN 0.524 nan 8.210 nan 0.000 0.429 137 K N 5.108 125.509 120.400 0.001 0.000 2.142 137 K HA 0.408 4.728 4.320 -0.001 0.000 0.250 137 K C 0.284 176.881 176.600 -0.004 0.000 1.148 137 K CA -0.279 55.998 56.287 -0.017 0.000 1.040 137 K CB 0.745 33.195 32.500 -0.084 0.000 1.569 137 K HN 0.884 nan 8.250 nan 0.000 0.361 138 G N 0.172 109.118 108.800 0.244 0.000 2.557 138 G HA2 0.203 4.162 3.960 -0.001 0.000 0.302 138 G HA3 0.203 4.162 3.960 -0.001 0.000 0.302 138 G C -0.895 173.829 174.900 -0.293 0.000 1.311 138 G CA -0.528 44.545 45.100 -0.045 0.000 1.030 138 G HN 0.304 nan 8.290 nan 0.000 0.509 139 S N -0.439 114.762 115.700 -0.833 0.000 2.667 139 S HA 0.686 5.155 4.470 -0.001 0.000 0.304 139 S C -1.350 172.934 174.600 -0.527 0.000 1.135 139 S CA -0.695 57.169 58.200 -0.559 0.000 1.125 139 S CB -0.393 62.458 63.200 -0.582 0.000 0.996 139 S HN 0.331 nan 8.310 nan 0.000 0.474 140 F N 4.194 124.091 119.950 -0.089 0.000 2.574 140 F HA 0.525 5.052 4.527 0.001 0.000 0.313 140 F C -0.203 175.685 175.800 0.147 0.000 1.130 140 F CA -1.014 56.954 58.000 -0.053 0.000 0.936 140 F CB 1.659 40.369 39.000 -0.483 0.000 1.219 140 F HN 0.266 nan 8.300 nan 0.000 0.445 141 L N 1.381 122.919 121.223 0.525 0.000 2.335 141 L HA 0.503 4.843 4.340 -0.001 0.000 0.268 141 L C -0.261 176.855 176.870 0.409 0.000 1.016 141 L CA -1.407 53.647 54.840 0.357 0.000 0.805 141 L CB 0.749 42.896 42.059 0.147 0.000 1.311 141 L HN 0.486 nan 8.230 nan 0.000 0.456 142 N N 1.079 119.937 118.700 0.264 0.000 2.292 142 N HA 0.167 4.907 4.740 -0.001 0.000 0.258 142 N C 0.835 176.545 175.510 0.332 0.000 1.261 142 N CA 1.420 54.610 53.050 0.233 0.000 0.845 142 N CB 0.452 39.025 38.487 0.143 0.000 1.064 142 N HN 0.879 nan 8.380 nan 0.000 0.471 143 G N 0.017 108.981 108.800 0.273 0.000 2.176 143 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.232 143 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.232 143 G C 0.871 175.851 174.900 0.134 0.000 0.986 143 G CA 0.518 45.778 45.100 0.266 0.000 0.643 143 G HN 0.696 nan 8.290 nan 0.000 0.522 144 S N -0.848 114.891 115.700 0.065 0.000 2.562 144 S HA 0.237 4.707 4.470 -0.001 0.000 0.221 144 S C 1.385 175.910 174.600 -0.125 0.000 0.975 144 S CA 0.609 58.661 58.200 -0.247 0.000 0.918 144 S CB -0.311 62.813 63.200 -0.127 0.000 0.772 144 S HN 0.858 nan 8.310 nan 0.000 0.531 145 C N 2.157 121.434 119.300 -0.038 0.000 2.665 145 C HA 0.528 4.988 4.460 -0.001 0.000 0.416 145 C C 2.030 176.898 174.990 -0.202 0.000 1.305 145 C CA 0.618 59.549 59.018 -0.145 0.000 1.903 145 C CB -0.599 27.071 27.740 -0.117 0.000 2.704 145 C HN 0.904 nan 8.230 nan 0.000 0.629 146 G N 2.194 110.824 108.800 -0.284 0.000 2.225 146 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.254 146 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.254 146 G C 0.266 175.081 174.900 -0.142 0.000 0.988 146 G CA 0.293 45.242 45.100 -0.252 0.000 0.625 146 G HN 0.810 nan 8.290 nan 0.000 0.527 147 S N -0.002 115.647 115.700 -0.086 0.000 2.568 147 S HA 0.498 4.967 4.470 -0.001 0.000 0.282 147 S C 0.614 175.286 174.600 0.121 0.000 1.338 147 S CA 0.269 58.487 58.200 0.031 0.000 1.045 147 S CB 1.763 65.026 63.200 0.105 0.000 0.873 147 S HN 1.623 nan 8.310 nan 0.000 0.516 148 V N -0.189 119.856 119.914 0.217 0.000 2.960 148 V HA 1.016 5.135 4.120 -0.001 0.000 0.315 148 V C 0.247 176.660 176.094 0.533 0.000 1.087 148 V CA -0.885 61.601 62.300 0.310 0.000 0.982 148 V CB 1.545 33.503 31.823 0.224 0.000 1.039 148 V HN 0.852 nan 8.190 nan 0.000 0.437 149 G N 1.999 111.133 108.800 0.556 0.000 2.420 149 G HA2 0.857 4.817 3.960 -0.001 0.000 0.331 149 G HA3 0.857 4.817 3.960 -0.001 0.000 0.331 149 G C -1.231 173.928 174.900 0.432 0.000 1.168 149 G CA -0.650 44.754 45.100 0.507 0.000 0.936 149 G HN 1.579 nan 8.290 nan 0.000 0.479 150 F N -0.786 119.286 119.950 0.204 0.000 2.741 150 F HA 0.618 5.144 4.527 -0.000 0.000 0.311 150 F C -1.091 174.718 175.800 0.015 0.000 1.149 150 F CA -1.537 56.469 58.000 0.011 0.000 0.930 150 F CB 1.326 40.239 39.000 -0.145 0.000 1.312 150 F HN 0.347 nan 8.300 nan 0.000 0.450 151 N N 1.055 119.706 118.700 -0.081 0.000 2.381 151 N HA 0.698 5.438 4.740 -0.001 0.000 0.294 151 N C -1.618 173.508 175.510 -0.640 0.000 1.216 151 N CA -0.586 52.196 53.050 -0.446 0.000 0.803 151 N CB 2.910 41.272 38.487 -0.208 0.000 1.372 151 N HN 0.638 nan 8.380 nan 0.000 0.500 152 I N 0.525 120.244 120.570 -1.418 0.000 2.466 152 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 152 I C -0.967 174.831 176.117 -0.532 0.000 1.026 152 I CA -0.652 60.200 61.300 -0.748 0.000 1.078 152 I CB 2.127 39.835 38.000 -0.487 0.000 1.249 152 I HN 0.339 nan 8.210 nan 0.000 0.429 153 D N 5.116 125.368 120.400 -0.247 0.000 2.481 153 D HA 0.453 5.092 4.640 -0.001 0.000 0.246 153 D C -0.164 176.120 176.300 -0.026 0.000 1.109 153 D CA 0.205 54.111 54.000 -0.156 0.000 0.845 153 D CB 0.802 41.569 40.800 -0.055 0.000 1.160 153 D HN 0.408 nan 8.370 nan 0.000 0.534 154 Y N 1.932 122.253 120.300 0.035 0.000 2.817 154 Y HA -0.449 4.101 4.550 -0.000 0.000 0.471 154 Y C 1.623 177.527 175.900 0.007 0.000 1.142 154 Y CA 1.837 59.956 58.100 0.031 0.000 2.725 154 Y CB -1.121 37.352 38.460 0.022 0.000 1.169 154 Y HN 0.599 nan 8.280 nan 0.000 0.619 155 D N -0.430 120.081 120.400 0.184 0.000 2.395 155 D HA 0.187 4.826 4.640 -0.001 0.000 0.213 155 D C -0.131 176.185 176.300 0.027 0.000 1.110 155 D CA 0.504 54.550 54.000 0.077 0.000 0.835 155 D CB -0.286 40.554 40.800 0.068 0.000 0.965 155 D HN 0.382 nan 8.370 nan 0.000 0.505 156 C N 1.502 120.814 119.300 0.021 0.000 2.273 156 C HA 0.566 5.026 4.460 -0.001 0.000 0.328 156 C C 0.002 174.932 174.990 -0.100 0.000 1.275 156 C CA -0.500 58.504 59.018 -0.022 0.000 1.704 156 C CB -0.093 27.645 27.740 -0.003 0.000 2.326 156 C HN 0.118 nan 8.230 nan 0.000 0.517 157 V N 7.026 126.854 119.914 -0.143 0.000 2.432 157 V HA 0.266 4.385 4.120 -0.001 0.000 0.271 157 V C 0.573 176.482 176.094 -0.308 0.000 1.046 157 V CA 0.302 62.404 62.300 -0.329 0.000 0.945 157 V CB 1.343 32.807 31.823 -0.597 0.000 0.992 157 V HN 0.954 nan 8.190 nan 0.000 0.471 158 S N 5.875 121.429 115.700 -0.244 0.000 2.434 158 S HA 0.541 5.010 4.470 -0.001 0.000 0.318 158 S C -0.397 174.168 174.600 -0.058 0.000 1.062 158 S CA -0.333 57.818 58.200 -0.082 0.000 1.116 158 S CB -0.119 63.048 63.200 -0.055 0.000 0.977 158 S HN 0.447 nan 8.310 nan 0.000 0.480 159 F N 1.856 121.934 119.950 0.212 0.000 2.427 159 F HA 0.232 4.759 4.527 -0.000 0.000 0.352 159 F C 1.552 177.393 175.800 0.068 0.000 1.100 159 F CA -0.793 57.298 58.000 0.152 0.000 1.191 159 F CB 0.560 39.616 39.000 0.094 0.000 1.128 159 F HN 0.698 nan 8.300 nan 0.000 0.533 160 C N 1.322 120.722 119.300 0.167 0.000 3.757 160 C HA 0.415 4.875 4.460 -0.001 0.000 0.358 160 C C -0.448 174.589 174.990 0.078 0.000 1.484 160 C CA -0.697 58.353 59.018 0.054 0.000 1.862 160 C CB -1.093 26.596 27.740 -0.085 0.000 2.654 160 C HN 0.714 nan 8.230 nan 0.000 0.699 161 Y N 1.292 121.521 120.300 -0.118 0.000 2.479 161 Y HA 0.686 5.236 4.550 0.000 0.000 0.338 161 Y C -1.050 174.853 175.900 0.005 0.000 1.055 161 Y CA -1.085 56.968 58.100 -0.078 0.000 1.023 161 Y CB 1.575 39.816 38.460 -0.364 0.000 1.287 161 Y HN 0.283 nan 8.280 nan 0.000 0.447 162 M N 5.799 125.077 119.600 -0.537 0.000 2.326 162 M HA 0.358 4.838 4.480 -0.001 0.000 0.306 162 M C -1.844 174.029 176.300 -0.712 0.000 1.054 162 M CA -0.814 54.205 55.300 -0.469 0.000 0.922 162 M CB 1.063 33.470 32.600 -0.322 0.000 1.632 162 M HN 0.920 nan 8.290 nan 0.000 0.436 163 H N 3.339 122.070 119.070 -0.565 0.000 2.848 163 H HA 0.236 4.792 4.556 -0.000 0.000 0.317 163 H C -0.195 174.965 175.328 -0.281 0.000 1.046 163 H CA 1.091 56.896 56.048 -0.404 0.000 1.470 163 H CB 0.474 29.960 29.762 -0.461 0.000 1.483 163 H HN 0.734 nan 8.280 nan 0.000 0.548 164 H N 4.338 123.026 119.070 -0.637 0.000 2.594 164 H HA 0.156 4.711 4.556 -0.001 0.000 0.274 164 H C 0.347 175.474 175.328 -0.334 0.000 0.982 164 H CA 0.674 56.513 56.048 -0.349 0.000 1.228 164 H CB 0.783 30.520 29.762 -0.041 0.000 1.447 164 H HN 0.602 nan 8.280 nan 0.000 0.485 165 M N -0.449 118.995 119.600 -0.261 0.000 2.880 165 M HA 0.430 4.910 4.480 -0.001 0.000 0.269 165 M C -1.704 174.702 176.300 0.176 0.000 1.248 165 M CA -0.840 54.429 55.300 -0.052 0.000 0.821 165 M CB 3.483 36.109 32.600 0.043 0.000 1.650 165 M HN -0.183 nan 8.290 nan 0.000 0.479 166 E N 1.323 121.642 120.200 0.198 0.000 2.176 166 E HA 0.646 4.996 4.350 -0.001 0.000 0.267 166 E C -1.760 174.874 176.600 0.056 0.000 0.893 166 E CA -0.663 55.889 56.400 0.253 0.000 0.761 166 E CB 2.023 31.907 29.700 0.307 0.000 1.133 166 E HN 0.685 nan 8.360 nan 0.000 0.409 167 L N 5.065 126.269 121.223 -0.032 0.000 2.454 167 L HA 0.281 4.621 4.340 -0.001 0.000 0.256 167 L C -1.583 175.267 176.870 -0.033 0.000 1.136 167 L CA -1.819 52.982 54.840 -0.065 0.000 0.804 167 L CB 0.542 42.518 42.059 -0.138 0.000 1.181 167 L HN 0.532 nan 8.230 nan 0.000 0.469 168 P HA -0.152 nan 4.420 nan 0.000 0.218 168 P C 1.081 178.375 177.300 -0.010 0.000 1.146 168 P CA 1.194 64.293 63.100 -0.002 0.000 0.813 168 P CB 0.007 31.712 31.700 0.009 0.000 0.778 169 T N -5.808 108.732 114.554 -0.023 0.000 3.129 169 T HA 0.302 4.652 4.350 -0.001 0.000 0.251 169 T C 1.517 176.182 174.700 -0.059 0.000 1.117 169 T CA 0.412 62.494 62.100 -0.030 0.000 1.034 169 T CB -0.757 68.097 68.868 -0.022 0.000 0.968 169 T HN 0.224 nan 8.240 nan 0.000 0.526 170 G N 1.111 109.863 108.800 -0.081 0.000 2.143 170 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.249 170 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.249 170 G C 0.194 174.889 174.900 -0.340 0.000 0.981 170 G CA 0.176 45.201 45.100 -0.124 0.000 0.665 170 G HN 1.332 nan 8.290 nan 0.000 0.528 171 V N -2.833 116.890 119.914 -0.319 0.000 3.295 171 V HA 0.884 5.003 4.120 -0.001 0.000 0.308 171 V C 0.329 176.131 176.094 -0.488 0.000 1.068 171 V CA -1.006 61.046 62.300 -0.414 0.000 1.062 171 V CB 1.184 32.923 31.823 -0.140 0.000 1.162 171 V HN 0.359 nan 8.190 nan 0.000 0.456 172 H N 0.189 119.367 119.070 0.179 0.000 2.622 172 H HA 0.867 5.423 4.556 -0.001 0.000 0.363 172 H C -0.119 175.395 175.328 0.310 0.000 1.151 172 H CA 0.097 56.347 56.048 0.337 0.000 1.184 172 H CB 1.901 31.990 29.762 0.545 0.000 1.643 172 H HN 1.160 nan 8.280 nan 0.000 0.531 173 A N 1.686 124.777 122.820 0.452 0.000 2.435 173 A HA 0.862 5.182 4.320 -0.001 0.000 0.304 173 A C -0.294 177.625 177.584 0.559 0.000 1.064 173 A CA -0.049 52.229 52.037 0.402 0.000 0.727 173 A CB 1.628 20.574 19.000 -0.090 0.000 1.284 173 A HN 0.869 nan 8.150 nan 0.000 0.415 174 G N -0.769 108.366 108.800 0.559 0.000 2.619 174 G HA2 0.618 4.577 3.960 -0.001 0.000 0.305 174 G HA3 0.618 4.577 3.960 -0.001 0.000 0.305 174 G C -1.000 173.676 174.900 -0.374 0.000 1.330 174 G CA -0.054 44.986 45.100 -0.100 0.000 0.789 174 G HN 0.851 nan 8.290 nan 0.000 0.487 175 T N 0.187 114.341 114.554 -0.666 0.000 2.926 175 T HA 0.563 4.913 4.350 -0.001 0.000 0.289 175 T C -0.449 174.054 174.700 -0.329 0.000 1.054 175 T CA -0.222 61.468 62.100 -0.682 0.000 1.015 175 T CB 1.590 69.862 68.868 -0.994 0.000 1.167 175 T HN 0.809 nan 8.240 nan 0.000 0.526 176 D N 0.655 120.783 120.400 -0.455 0.000 2.414 176 D HA 0.108 4.748 4.640 -0.001 0.000 0.259 176 D C 0.956 177.049 176.300 -0.345 0.000 1.269 176 D CA -0.566 53.276 54.000 -0.263 0.000 1.028 176 D CB 0.344 40.955 40.800 -0.315 0.000 1.093 176 D HN 0.162 nan 8.370 nan 0.000 0.545 177 L N -0.460 120.496 121.223 -0.444 0.000 2.612 177 L HA 0.086 4.426 4.340 -0.001 0.000 0.230 177 L C 1.230 177.724 176.870 -0.627 0.000 1.140 177 L CA 0.811 55.153 54.840 -0.831 0.000 0.896 177 L CB -1.038 39.965 42.059 -1.760 0.000 1.065 177 L HN 0.509 nan 8.230 nan 0.000 0.447 178 E N -0.464 119.549 120.200 -0.311 0.000 2.474 178 E HA 0.138 4.488 4.350 -0.001 0.000 0.195 178 E C 1.295 177.805 176.600 -0.150 0.000 1.039 178 E CA 0.461 56.780 56.400 -0.134 0.000 0.881 178 E CB 0.433 30.096 29.700 -0.061 0.000 0.970 178 E HN 0.475 nan 8.360 nan 0.000 0.486 179 G N 2.368 111.028 108.800 -0.233 0.000 2.159 179 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.256 179 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.256 179 G C 0.092 174.815 174.900 -0.294 0.000 0.977 179 G CA 0.028 44.980 45.100 -0.246 0.000 0.652 179 G HN 0.137 nan 8.290 nan 0.000 0.531 180 K N 0.039 120.262 120.400 -0.294 0.000 2.258 180 K HA 0.489 4.808 4.320 -0.001 0.000 0.284 180 K C 0.061 176.439 176.600 -0.370 0.000 1.051 180 K CA -0.685 55.447 56.287 -0.258 0.000 0.923 180 K CB 0.725 33.099 32.500 -0.211 0.000 1.046 180 K HN 0.093 nan 8.250 nan 0.000 0.474 181 F N 2.088 121.882 119.950 -0.261 0.000 2.563 181 F HA -0.014 4.512 4.527 -0.001 0.000 0.363 181 F C 0.455 176.135 175.800 -0.200 0.000 1.123 181 F CA 0.254 58.142 58.000 -0.188 0.000 1.307 181 F CB 0.300 39.260 39.000 -0.066 0.000 1.115 181 F HN 0.382 nan 8.300 nan 0.000 0.592 182 Y N 2.235 122.679 120.300 0.241 0.000 2.359 182 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 182 Y C 0.803 176.837 175.900 0.224 0.000 1.058 182 Y CA 0.198 58.434 58.100 0.227 0.000 1.244 182 Y CB 0.439 39.121 38.460 0.372 0.000 1.187 182 Y HN 0.840 nan 8.280 nan 0.000 0.510 183 G N 4.178 112.847 108.800 -0.217 0.000 2.685 183 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.387 183 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.387 183 G C -2.481 172.141 174.900 -0.463 0.000 1.324 183 G CA -0.825 43.995 45.100 -0.467 0.000 0.878 183 G HN 0.502 nan 8.290 nan 0.000 0.527 184 P HA 0.336 nan 4.420 nan 0.000 0.253 184 P C -0.096 176.842 177.300 -0.604 0.000 1.459 184 P CA -0.052 62.706 63.100 -0.570 0.000 0.908 184 P CB -0.325 31.088 31.700 -0.478 0.000 1.470 185 F N 0.927 120.731 119.950 -0.244 0.000 2.370 185 F HA 0.359 4.886 4.527 -0.001 0.000 0.324 185 F C 1.202 176.457 175.800 -0.908 0.000 1.116 185 F CA -1.050 56.660 58.000 -0.483 0.000 1.123 185 F CB 0.696 39.432 39.000 -0.440 0.000 1.238 185 F HN -0.220 nan 8.300 nan 0.000 0.536 186 V N -1.584 117.982 119.914 -0.580 0.000 3.040 186 V HA 0.568 4.687 4.120 -0.001 0.000 0.312 186 V C -1.109 174.774 176.094 -0.352 0.000 1.115 186 V CA -1.149 60.854 62.300 -0.496 0.000 0.998 186 V CB 2.001 33.724 31.823 -0.166 0.000 1.042 186 V HN 0.698 nan 8.190 nan 0.000 0.433 187 D N 2.139 122.522 120.400 -0.030 0.000 2.639 187 D HA 0.389 5.029 4.640 -0.001 0.000 0.233 187 D C 0.166 176.603 176.300 0.228 0.000 1.161 187 D CA -0.300 53.824 54.000 0.207 0.000 1.003 187 D CB -0.154 40.906 40.800 0.434 0.000 1.034 187 D HN 0.876 nan 8.370 nan 0.000 0.514 188 R N -0.707 119.850 120.500 0.094 0.000 2.734 188 R HA 0.403 4.742 4.340 -0.001 0.000 0.271 188 R C -0.940 175.368 176.300 0.013 0.000 1.021 188 R CA -0.992 55.147 56.100 0.065 0.000 0.893 188 R CB 0.965 31.298 30.300 0.056 0.000 1.244 188 R HN -0.080 nan 8.270 nan 0.000 0.464 189 Q N 1.635 121.436 119.800 0.001 0.000 2.307 189 Q HA 0.199 4.539 4.340 -0.001 0.000 0.261 189 Q C -0.277 175.722 176.000 -0.002 0.000 1.051 189 Q CA 0.266 56.066 55.803 -0.006 0.000 0.911 189 Q CB 1.217 29.949 28.738 -0.009 0.000 1.227 189 Q HN 0.763 nan 8.270 nan 0.000 0.418 190 T N -2.201 112.355 114.554 0.002 0.000 2.669 190 T HA 0.599 4.948 4.350 -0.001 0.000 0.283 190 T C 0.253 174.961 174.700 0.012 0.000 1.019 190 T CA -0.427 61.676 62.100 0.005 0.000 1.039 190 T CB 1.104 69.975 68.868 0.004 0.000 1.374 190 T HN 0.357 nan 8.240 nan 0.000 0.523 191 A N 0.423 123.252 122.820 0.015 0.000 2.327 191 A HA 0.257 4.577 4.320 -0.001 0.000 0.228 191 A C 1.030 178.638 177.584 0.039 0.000 1.275 191 A CA -0.380 51.670 52.037 0.022 0.000 0.875 191 A CB -1.133 17.876 19.000 0.016 0.000 0.925 191 A HN 0.767 nan 8.150 nan 0.000 0.493 192 Q N -0.309 119.524 119.800 0.055 0.000 2.364 192 Q HA 0.561 4.900 4.340 -0.001 0.000 0.267 192 Q C -0.227 175.858 176.000 0.141 0.000 0.999 192 Q CA 0.281 56.150 55.803 0.109 0.000 0.886 192 Q CB 0.678 29.513 28.738 0.161 0.000 1.243 192 Q HN 0.323 nan 8.270 nan 0.000 0.415 193 A N 1.659 124.594 122.820 0.191 0.000 2.498 193 A HA 0.741 5.061 4.320 -0.001 0.000 0.298 193 A C -0.808 176.954 177.584 0.297 0.000 1.075 193 A CA -0.507 51.632 52.037 0.170 0.000 0.714 193 A CB 1.582 20.641 19.000 0.097 0.000 1.299 193 A HN 0.989 nan 8.150 nan 0.000 0.407 194 A N 0.620 123.580 122.820 0.233 0.000 2.531 194 A HA 0.515 4.834 4.320 -0.001 0.000 0.236 194 A C 0.928 178.634 177.584 0.204 0.000 1.062 194 A CA 0.608 52.822 52.037 0.295 0.000 0.760 194 A CB -0.311 18.786 19.000 0.162 0.000 0.995 194 A HN 1.894 nan 8.150 nan 0.000 0.501 195 G N 0.536 109.458 108.800 0.203 0.000 2.563 195 G HA2 0.484 4.444 3.960 -0.001 0.000 0.283 195 G HA3 0.484 4.444 3.960 -0.001 0.000 0.283 195 G C 0.486 175.441 174.900 0.090 0.000 1.309 195 G CA 0.228 45.396 45.100 0.113 0.000 1.022 195 G HN 1.308 nan 8.290 nan 0.000 0.501 196 T N -1.645 112.946 114.554 0.062 0.000 2.937 196 T HA 0.299 4.649 4.350 -0.001 0.000 0.316 196 T C -0.477 174.250 174.700 0.045 0.000 1.079 196 T CA -0.087 62.040 62.100 0.045 0.000 1.131 196 T CB 1.335 70.223 68.868 0.033 0.000 1.000 196 T HN 0.414 nan 8.240 nan 0.000 0.549 197 D N 0.273 120.689 120.400 0.028 0.000 2.419 197 D HA 0.628 5.268 4.640 -0.001 0.000 0.234 197 D C -0.352 175.943 176.300 -0.008 0.000 1.014 197 D CA -0.370 53.636 54.000 0.009 0.000 0.919 197 D CB 2.136 42.937 40.800 0.001 0.000 1.366 197 D HN 0.881 nan 8.370 nan 0.000 0.490 198 T N -1.592 112.944 114.554 -0.031 0.000 2.916 198 T HA 0.588 4.938 4.350 -0.001 0.000 0.292 198 T C -0.154 174.466 174.700 -0.133 0.000 1.064 198 T CA -0.813 61.256 62.100 -0.051 0.000 1.011 198 T CB 1.219 70.076 68.868 -0.019 0.000 1.152 198 T HN 0.182 nan 8.240 nan 0.000 0.510 199 T N 1.777 116.182 114.554 -0.249 0.000 2.884 199 T HA 0.358 4.708 4.350 -0.001 0.000 0.298 199 T C 0.460 174.924 174.700 -0.393 0.000 0.998 199 T CA -0.362 61.460 62.100 -0.464 0.000 1.124 199 T CB -0.120 68.129 68.868 -1.031 0.000 0.931 199 T HN 0.490 nan 8.240 nan 0.000 0.531 200 I N 3.936 124.333 120.570 -0.289 0.000 2.293 200 I HA 0.055 4.224 4.170 -0.001 0.000 0.299 200 I C 1.708 177.751 176.117 -0.123 0.000 1.153 200 I CA -0.202 60.996 61.300 -0.169 0.000 1.302 200 I CB -0.033 37.888 38.000 -0.132 0.000 1.460 200 I HN 0.720 nan 8.210 nan 0.000 0.552 201 T N 4.591 119.127 114.554 -0.030 0.000 2.720 201 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 201 T C 1.832 176.603 174.700 0.119 0.000 1.037 201 T CA 1.306 63.524 62.100 0.196 0.000 1.144 201 T CB -0.080 69.016 68.868 0.380 0.000 0.864 201 T HN 0.518 nan 8.240 nan 0.000 0.444 202 L N 1.996 123.208 121.223 -0.020 0.000 2.046 202 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 202 L C 1.821 178.719 176.870 0.046 0.000 1.077 202 L CA 1.760 56.577 54.840 -0.039 0.000 0.747 202 L CB -0.854 41.069 42.059 -0.227 0.000 0.896 202 L HN 0.086 nan 8.230 nan 0.000 0.432 203 N N -0.677 118.042 118.700 0.032 0.000 2.188 203 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 203 N C 1.882 177.484 175.510 0.153 0.000 1.018 203 N CA 1.582 54.690 53.050 0.096 0.000 0.858 203 N CB -0.585 37.926 38.487 0.040 0.000 0.989 203 N HN 0.278 nan 8.380 nan 0.000 0.426 204 V N 1.434 121.415 119.914 0.111 0.000 2.295 204 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 204 V C 2.312 178.541 176.094 0.225 0.000 1.049 204 V CA 1.257 63.661 62.300 0.173 0.000 1.024 204 V CB -0.624 31.327 31.823 0.214 0.000 0.648 204 V HN 0.234 nan 8.190 nan 0.000 0.447 205 L N 0.173 121.499 121.223 0.171 0.000 2.042 205 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 205 L C 2.756 179.763 176.870 0.228 0.000 1.076 205 L CA 1.686 56.605 54.840 0.131 0.000 0.749 205 L CB -0.851 41.278 42.059 0.117 0.000 0.893 205 L HN 0.362 nan 8.230 nan 0.000 0.432 206 A N -0.767 122.208 122.820 0.259 0.000 1.940 206 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 206 A C 2.023 179.740 177.584 0.222 0.000 1.176 206 A CA 1.834 54.036 52.037 0.275 0.000 0.631 206 A CB -1.050 18.087 19.000 0.228 0.000 0.814 206 A HN 0.670 nan 8.150 nan 0.000 0.446 207 W N 0.329 121.612 121.300 -0.027 0.000 2.476 207 W HA 0.021 4.682 4.660 0.001 0.000 0.281 207 W C 1.611 177.957 176.519 -0.289 0.000 1.230 207 W CA 1.269 58.489 57.345 -0.209 0.000 1.287 207 W CB -0.151 29.244 29.460 -0.108 0.000 1.108 207 W HN 0.226 nan 8.180 nan 0.000 0.567 208 L N -0.468 120.655 121.223 -0.167 0.000 2.093 208 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 208 L C 2.213 178.882 176.870 -0.336 0.000 1.085 208 L CA 1.129 55.678 54.840 -0.484 0.000 0.755 208 L CB -1.059 40.733 42.059 -0.445 0.000 0.904 208 L HN -0.018 nan 8.230 nan 0.000 0.435 209 Y N 0.122 120.333 120.300 -0.149 0.000 2.145 209 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 209 Y C 2.692 178.458 175.900 -0.222 0.000 1.145 209 Y CA 1.227 59.249 58.100 -0.130 0.000 1.148 209 Y CB -0.819 37.593 38.460 -0.080 0.000 0.981 209 Y HN 0.132 nan 8.280 nan 0.000 0.507 210 A N 0.285 122.984 122.820 -0.201 0.000 1.903 210 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 210 A C 2.490 179.786 177.584 -0.480 0.000 1.191 210 A CA 2.538 54.290 52.037 -0.475 0.000 0.638 210 A CB -1.441 16.884 19.000 -1.126 0.000 0.823 210 A HN 0.449 nan 8.150 nan 0.000 0.451 211 A N -0.895 121.581 122.820 -0.573 0.000 1.908 211 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 211 A C 2.259 179.735 177.584 -0.180 0.000 1.181 211 A CA 1.920 53.711 52.037 -0.409 0.000 0.627 211 A CB -0.979 17.748 19.000 -0.454 0.000 0.818 211 A HN 0.471 nan 8.150 nan 0.000 0.445 212 V N 0.186 120.028 119.914 -0.119 0.000 2.343 212 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 212 V C 2.416 178.458 176.094 -0.087 0.000 1.051 212 V CA 1.993 64.223 62.300 -0.116 0.000 1.036 212 V CB -0.703 31.059 31.823 -0.101 0.000 0.654 212 V HN 0.576 nan 8.190 nan 0.000 0.451 213 I N 0.731 121.259 120.570 -0.070 0.000 2.208 213 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 213 I C 1.957 178.035 176.117 -0.065 0.000 1.097 213 I CA 1.608 62.875 61.300 -0.054 0.000 1.363 213 I CB -0.464 37.507 38.000 -0.048 0.000 1.051 213 I HN 0.356 nan 8.210 nan 0.000 0.413 214 N N 0.553 119.195 118.700 -0.095 0.000 2.521 214 N HA 0.022 4.762 4.740 -0.001 0.000 0.188 214 N C 1.114 176.587 175.510 -0.063 0.000 1.146 214 N CA 1.066 54.071 53.050 -0.075 0.000 0.893 214 N CB 0.582 39.011 38.487 -0.095 0.000 0.975 214 N HN 0.506 nan 8.380 nan 0.000 0.451 215 G N -0.656 108.100 108.800 -0.073 0.000 2.205 215 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.180 215 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.180 215 G C -0.587 174.269 174.900 -0.072 0.000 1.004 215 G CA -0.257 44.806 45.100 -0.062 0.000 0.670 215 G HN 0.356 nan 8.290 nan 0.000 0.496 216 D N 0.605 120.950 120.400 -0.092 0.000 2.303 216 D HA 0.598 5.237 4.640 -0.001 0.000 0.236 216 D C 1.281 177.399 176.300 -0.303 0.000 1.068 216 D CA -0.770 53.175 54.000 -0.091 0.000 0.830 216 D CB 0.534 41.345 40.800 0.018 0.000 1.109 216 D HN 0.435 nan 8.370 nan 0.000 0.496 217 R N 4.022 124.299 120.500 -0.372 0.000 2.629 217 R HA 0.156 4.496 4.340 -0.001 0.000 0.408 217 R C 1.367 177.220 176.300 -0.744 0.000 1.057 217 R CA -0.588 55.082 56.100 -0.715 0.000 1.119 217 R CB -0.311 29.718 30.300 -0.451 0.000 1.403 217 R HN 0.499 nan 8.270 nan 0.000 0.576 218 W N 1.399 122.391 121.300 -0.513 0.000 2.392 218 W HA -0.140 4.519 4.660 -0.002 0.000 0.279 218 W C 0.402 176.797 176.519 -0.207 0.000 1.225 218 W CA 0.479 57.672 57.345 -0.252 0.000 1.233 218 W CB -0.620 28.795 29.460 -0.074 0.000 1.122 218 W HN 0.114 nan 8.180 nan 0.000 0.561 219 F N 0.380 119.856 119.950 -0.790 0.000 2.797 219 F HA 0.405 4.930 4.527 -0.003 0.000 0.302 219 F C 1.091 176.668 175.800 -0.371 0.000 1.130 219 F CA -0.840 56.645 58.000 -0.859 0.000 1.387 219 F CB -1.352 36.844 39.000 -1.341 0.000 1.107 219 F HN -0.347 nan 8.300 nan 0.000 0.577 220 L N 2.276 123.190 121.223 -0.515 0.000 2.476 220 L HA 0.170 4.510 4.340 -0.001 0.000 0.264 220 L C -0.176 176.629 176.870 -0.108 0.000 1.224 220 L CA -0.289 54.389 54.840 -0.271 0.000 0.821 220 L CB 0.450 42.294 42.059 -0.358 0.000 1.101 220 L HN 0.399 nan 8.230 nan 0.000 0.488 221 N N -0.613 118.052 118.700 -0.059 0.000 3.204 221 N HA 0.252 4.991 4.740 -0.001 0.000 0.285 221 N C -0.316 175.115 175.510 -0.132 0.000 1.536 221 N CA -1.088 51.935 53.050 -0.044 0.000 0.832 221 N CB 0.674 39.233 38.487 0.120 0.000 1.645 221 N HN 0.453 nan 8.380 nan 0.000 0.586 222 R N -0.841 119.457 120.500 -0.337 0.000 2.313 222 R HA 0.320 4.660 4.340 -0.001 0.000 0.199 222 R C -0.611 175.419 176.300 -0.450 0.000 0.958 222 R CA -0.008 55.831 56.100 -0.436 0.000 1.047 222 R CB -0.588 29.384 30.300 -0.547 0.000 0.955 222 R HN 0.329 nan 8.270 nan 0.000 0.481 223 F N -0.029 119.917 119.950 -0.008 0.000 2.408 223 F HA 0.421 4.948 4.527 -0.001 0.000 0.325 223 F C 0.894 176.696 175.800 0.003 0.000 1.082 223 F CA -0.792 57.209 58.000 0.002 0.000 1.032 223 F CB 1.836 40.842 39.000 0.010 0.000 1.259 223 F HN -0.209 nan 8.300 nan 0.000 0.503 224 T N -0.693 113.999 114.554 0.230 0.000 2.858 224 T HA 0.606 4.956 4.350 -0.001 0.000 0.285 224 T C -1.050 173.725 174.700 0.126 0.000 1.052 224 T CA -0.344 61.835 62.100 0.131 0.000 1.009 224 T CB 1.848 70.765 68.868 0.081 0.000 1.241 224 T HN 0.717 nan 8.240 nan 0.000 0.542 225 T N 0.435 115.046 114.554 0.095 0.000 2.868 225 T HA 0.615 4.965 4.350 -0.001 0.000 0.306 225 T C -0.465 174.286 174.700 0.086 0.000 1.224 225 T CA -0.336 61.823 62.100 0.099 0.000 1.012 225 T CB 1.243 70.199 68.868 0.145 0.000 1.221 225 T HN 0.960 nan 8.240 nan 0.000 0.499 226 T N 1.896 116.501 114.554 0.086 0.000 2.882 226 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 226 T C 1.482 176.253 174.700 0.118 0.000 1.014 226 T CA -0.689 61.459 62.100 0.081 0.000 1.049 226 T CB 0.737 69.645 68.868 0.066 0.000 1.001 226 T HN 0.429 nan 8.240 nan 0.000 0.525 227 L N 1.612 122.897 121.223 0.104 0.000 2.012 227 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 227 L C 2.421 179.401 176.870 0.184 0.000 1.073 227 L CA 1.807 56.734 54.840 0.146 0.000 0.748 227 L CB -1.319 40.798 42.059 0.097 0.000 0.891 227 L HN 0.807 nan 8.230 nan 0.000 0.431 228 N N -0.663 118.107 118.700 0.118 0.000 2.069 228 N HA -0.215 4.525 4.740 -0.001 0.000 0.191 228 N C 1.293 176.855 175.510 0.087 0.000 1.031 228 N CA 1.677 54.783 53.050 0.093 0.000 0.852 228 N CB -0.054 38.469 38.487 0.061 0.000 1.018 228 N HN 0.453 nan 8.380 nan 0.000 0.423 229 D N 0.184 120.638 120.400 0.091 0.000 2.144 229 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 229 D C 1.608 177.949 176.300 0.067 0.000 0.978 229 D CA 0.427 54.464 54.000 0.063 0.000 0.833 229 D CB -0.373 40.461 40.800 0.055 0.000 0.961 229 D HN 0.218 nan 8.370 nan 0.000 0.470 230 F N 2.188 122.146 119.950 0.014 0.000 2.069 230 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 230 F C 1.926 177.739 175.800 0.021 0.000 1.113 230 F CA 1.320 59.326 58.000 0.010 0.000 1.214 230 F CB -0.303 38.710 39.000 0.022 0.000 0.978 230 F HN -0.156 nan 8.300 nan 0.000 0.474 231 N N 0.708 119.418 118.700 0.017 0.000 2.149 231 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 231 N C 1.849 177.287 175.510 -0.120 0.000 1.019 231 N CA 1.319 54.330 53.050 -0.065 0.000 0.857 231 N CB -0.651 37.904 38.487 0.113 0.000 0.997 231 N HN 0.255 nan 8.380 nan 0.000 0.426 232 L N 0.584 121.765 121.223 -0.069 0.000 2.081 232 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 232 L C 2.178 178.995 176.870 -0.089 0.000 1.080 232 L CA 1.025 55.831 54.840 -0.056 0.000 0.754 232 L CB -0.721 41.320 42.059 -0.029 0.000 0.893 232 L HN -0.019 nan 8.230 nan 0.000 0.433 233 V N -1.246 118.572 119.914 -0.159 0.000 2.300 233 V HA -0.088 4.032 4.120 -0.001 0.000 0.241 233 V C 2.558 178.568 176.094 -0.141 0.000 1.034 233 V CA 1.246 63.465 62.300 -0.135 0.000 1.021 233 V CB -0.974 30.744 31.823 -0.176 0.000 0.662 233 V HN 0.425 nan 8.190 nan 0.000 0.458 234 A N -0.362 122.174 122.820 -0.473 0.000 1.940 234 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 234 A C 2.189 179.733 177.584 -0.067 0.000 1.176 234 A CA 2.170 53.938 52.037 -0.448 0.000 0.631 234 A CB -0.599 17.891 19.000 -0.850 0.000 0.814 234 A HN 0.515 nan 8.150 nan 0.000 0.446 235 M N -0.791 118.774 119.600 -0.059 0.000 2.446 235 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 235 M C 1.633 177.941 176.300 0.013 0.000 1.066 235 M CA 1.219 56.535 55.300 0.026 0.000 1.087 235 M CB -0.186 32.421 32.600 0.012 0.000 1.406 235 M HN 0.306 nan 8.290 nan 0.000 0.459 236 K N -0.833 119.549 120.400 -0.031 0.000 2.432 236 K HA -0.072 4.248 4.320 -0.001 0.000 0.196 236 K C 0.369 176.779 176.600 -0.316 0.000 1.038 236 K CA 0.802 56.983 56.287 -0.177 0.000 0.986 236 K CB 0.204 32.546 32.500 -0.263 0.000 0.782 236 K HN 0.356 nan 8.250 nan 0.000 0.485 237 Y N 0.161 120.449 120.300 -0.019 0.000 2.607 237 Y HA 0.125 4.675 4.550 0.000 0.000 0.266 237 Y C 0.131 176.142 175.900 0.185 0.000 1.178 237 Y CA -0.633 57.492 58.100 0.043 0.000 1.226 237 Y CB 0.212 38.636 38.460 -0.060 0.000 1.144 237 Y HN 0.069 nan 8.280 nan 0.000 0.528 238 N N -0.519 118.309 118.700 0.213 0.000 2.776 238 N HA -0.264 4.476 4.740 -0.001 0.000 0.249 238 N C -1.295 174.349 175.510 0.222 0.000 1.111 238 N CA 0.361 53.512 53.050 0.170 0.000 0.711 238 N CB -1.662 36.889 38.487 0.107 0.000 1.065 238 N HN 0.271 nan 8.380 nan 0.000 0.556 239 Y N 0.636 120.970 120.300 0.057 0.000 2.352 239 Y HA 0.415 4.965 4.550 -0.001 0.000 0.326 239 Y C 0.969 176.907 175.900 0.063 0.000 1.166 239 Y CA -0.841 57.295 58.100 0.060 0.000 1.182 239 Y CB 0.988 39.488 38.460 0.067 0.000 1.216 239 Y HN 0.105 nan 8.280 nan 0.000 0.474 240 E N 4.398 124.687 120.200 0.149 0.000 2.414 240 E HA 0.152 4.502 4.350 -0.001 0.000 0.263 240 E C -2.589 174.140 176.600 0.215 0.000 1.000 240 E CA -1.589 54.892 56.400 0.134 0.000 0.914 240 E CB 0.397 30.142 29.700 0.074 0.000 0.948 240 E HN 0.198 nan 8.360 nan 0.000 0.444 241 P HA -0.039 nan 4.420 nan 0.000 0.264 241 P C -1.059 176.423 177.300 0.303 0.000 1.193 241 P CA -0.084 63.144 63.100 0.214 0.000 0.763 241 P CB 0.394 32.182 31.700 0.147 0.000 0.810 242 L N 4.677 126.118 121.223 0.364 0.000 2.276 242 L HA 0.414 4.754 4.340 -0.001 0.000 0.286 242 L C 0.469 177.482 176.870 0.238 0.000 1.061 242 L CA 0.421 55.513 54.840 0.419 0.000 0.807 242 L CB 0.483 42.775 42.059 0.388 0.000 1.177 242 L HN 0.449 nan 8.230 nan 0.000 0.429 243 T N 0.665 115.267 114.554 0.080 0.000 2.937 243 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 243 T C 0.616 175.266 174.700 -0.084 0.000 1.012 243 T CA -0.453 61.572 62.100 -0.124 0.000 0.997 243 T CB 1.241 69.892 68.868 -0.362 0.000 1.136 243 T HN 0.523 nan 8.240 nan 0.000 0.551 244 Q N 0.185 119.949 119.800 -0.060 0.000 2.124 244 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 244 Q C 1.514 177.494 176.000 -0.033 0.000 0.977 244 Q CA 1.911 57.700 55.803 -0.024 0.000 0.850 244 Q CB -0.802 27.928 28.738 -0.012 0.000 0.901 244 Q HN 0.759 nan 8.270 nan 0.000 0.429 245 D N -0.981 119.364 120.400 -0.092 0.000 2.123 245 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 245 D C 1.588 177.906 176.300 0.031 0.000 0.992 245 D CA 1.500 55.468 54.000 -0.053 0.000 0.833 245 D CB -0.247 40.500 40.800 -0.089 0.000 0.954 245 D HN 0.585 nan 8.370 nan 0.000 0.455 246 H N -0.576 118.520 119.070 0.044 0.000 2.353 246 H HA -0.033 4.522 4.556 -0.000 0.000 0.300 246 H C 2.240 177.587 175.328 0.032 0.000 1.090 246 H CA 0.665 56.741 56.048 0.046 0.000 1.327 246 H CB 0.109 29.906 29.762 0.058 0.000 1.383 246 H HN -0.052 nan 8.280 nan 0.000 0.508 247 V N 1.380 121.372 119.914 0.129 0.000 2.324 247 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 247 V C 1.619 177.741 176.094 0.046 0.000 1.060 247 V CA 2.048 64.386 62.300 0.064 0.000 1.042 247 V CB -0.305 31.537 31.823 0.033 0.000 0.650 247 V HN 0.508 nan 8.190 nan 0.000 0.450 248 D N -0.332 120.094 120.400 0.044 0.000 2.178 248 D HA -0.055 4.585 4.640 -0.001 0.000 0.202 248 D C 2.030 178.351 176.300 0.035 0.000 0.974 248 D CA 1.030 55.048 54.000 0.030 0.000 0.841 248 D CB -0.138 40.678 40.800 0.027 0.000 0.953 248 D HN 0.410 nan 8.370 nan 0.000 0.478 249 I N 0.446 121.054 120.570 0.063 0.000 2.394 249 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 249 I C 1.931 178.065 176.117 0.028 0.000 1.136 249 I CA 0.633 61.974 61.300 0.068 0.000 1.425 249 I CB -0.010 38.057 38.000 0.112 0.000 1.079 249 I HN -0.055 nan 8.210 nan 0.000 0.425 250 L N 0.411 121.639 121.223 0.010 0.000 2.610 250 L HA 0.028 4.367 4.340 -0.001 0.000 0.232 250 L C 2.428 179.199 176.870 -0.166 0.000 1.149 250 L CA 0.298 55.090 54.840 -0.082 0.000 0.872 250 L CB -0.811 41.236 42.059 -0.021 0.000 0.992 250 L HN 0.261 nan 8.230 nan 0.000 0.447 251 G N 1.514 110.264 108.800 -0.083 0.000 2.514 251 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 251 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 251 G C -0.610 174.220 174.900 -0.118 0.000 1.198 251 G CA 0.730 45.781 45.100 -0.082 0.000 0.780 251 G HN 0.304 nan 8.290 nan 0.000 0.565 252 P HA -0.090 nan 4.420 nan 0.000 0.215 252 P C 2.069 179.264 177.300 -0.175 0.000 1.157 252 P CA 0.889 63.927 63.100 -0.103 0.000 0.874 252 P CB -0.173 31.487 31.700 -0.068 0.000 0.790 253 L N -1.292 119.758 121.223 -0.287 0.000 2.093 253 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 253 L C 2.608 179.129 176.870 -0.582 0.000 1.085 253 L CA 1.543 56.111 54.840 -0.453 0.000 0.755 253 L CB -1.093 40.586 42.059 -0.633 0.000 0.904 253 L HN 0.049 nan 8.230 nan 0.000 0.435 254 S N -0.204 115.140 115.700 -0.594 0.000 2.370 254 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 254 S C 2.101 176.645 174.600 -0.093 0.000 1.033 254 S CA 1.355 59.391 58.200 -0.273 0.000 1.011 254 S CB -0.062 63.060 63.200 -0.130 0.000 0.852 254 S HN 0.447 nan 8.310 nan 0.000 0.457 255 A N 0.550 123.308 122.820 -0.104 0.000 1.929 255 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 255 A C 2.144 179.701 177.584 -0.045 0.000 1.176 255 A CA 1.411 53.416 52.037 -0.054 0.000 0.628 255 A CB -0.825 18.145 19.000 -0.049 0.000 0.816 255 A HN 0.685 nan 8.150 nan 0.000 0.444 256 Q N -0.281 119.479 119.800 -0.066 0.000 2.096 256 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 256 Q C 1.971 177.960 176.000 -0.018 0.000 0.982 256 Q CA 2.253 58.030 55.803 -0.045 0.000 0.850 256 Q CB -0.138 28.565 28.738 -0.058 0.000 0.901 256 Q HN 0.784 nan 8.270 nan 0.000 0.422 257 T N -5.051 109.508 114.554 0.008 0.000 3.044 257 T HA 0.270 4.620 4.350 -0.001 0.000 0.250 257 T C 1.237 175.960 174.700 0.038 0.000 1.081 257 T CA 0.556 62.685 62.100 0.049 0.000 1.040 257 T CB 0.601 69.567 68.868 0.164 0.000 0.962 257 T HN 0.462 nan 8.240 nan 0.000 0.506 258 G N 1.616 110.434 108.800 0.031 0.000 2.155 258 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.257 258 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.257 258 G C -0.035 174.886 174.900 0.035 0.000 0.983 258 G CA 0.262 45.373 45.100 0.019 0.000 0.676 258 G HN 0.670 nan 8.290 nan 0.000 0.528 259 I N 1.374 122.001 120.570 0.094 0.000 2.330 259 I HA 0.591 4.760 4.170 -0.001 0.000 0.289 259 I C 0.961 177.168 176.117 0.150 0.000 1.001 259 I CA -0.555 60.801 61.300 0.094 0.000 1.193 259 I CB 1.592 39.635 38.000 0.072 0.000 1.345 259 I HN 0.277 nan 8.210 nan 0.000 0.461 260 A N 5.533 128.401 122.820 0.080 0.000 2.531 260 A HA 0.157 4.476 4.320 -0.001 0.000 0.236 260 A C 1.401 179.055 177.584 0.116 0.000 1.062 260 A CA -0.222 51.860 52.037 0.075 0.000 0.760 260 A CB 0.376 19.399 19.000 0.039 0.000 0.995 260 A HN 0.660 nan 8.150 nan 0.000 0.501 261 V N 2.834 122.817 119.914 0.115 0.000 2.282 261 V HA -0.295 3.825 4.120 -0.001 0.000 0.249 261 V C 2.397 178.510 176.094 0.032 0.000 1.057 261 V CA 2.435 64.810 62.300 0.125 0.000 1.032 261 V CB -0.980 30.886 31.823 0.071 0.000 0.645 261 V HN 0.811 nan 8.190 nan 0.000 0.447 262 L N -0.271 120.957 121.223 0.009 0.000 2.275 262 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 262 L C 2.172 179.039 176.870 -0.004 0.000 1.119 262 L CA 1.178 56.008 54.840 -0.017 0.000 0.790 262 L CB -0.611 41.454 42.059 0.011 0.000 0.919 262 L HN 0.376 nan 8.230 nan 0.000 0.443 263 D N -0.577 119.829 120.400 0.011 0.000 2.162 263 D HA -0.144 4.496 4.640 -0.001 0.000 0.203 263 D C 2.047 178.334 176.300 -0.022 0.000 0.967 263 D CA 0.877 54.883 54.000 0.011 0.000 0.840 263 D CB 0.067 40.870 40.800 0.005 0.000 0.972 263 D HN 0.136 nan 8.370 nan 0.000 0.482 264 M N 0.198 119.764 119.600 -0.057 0.000 2.175 264 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 264 M C 1.893 178.121 176.300 -0.120 0.000 1.063 264 M CA 1.169 56.383 55.300 -0.142 0.000 1.119 264 M CB -0.358 32.053 32.600 -0.315 0.000 1.377 264 M HN 0.005 nan 8.290 nan 0.000 0.415 265 C N -0.155 119.050 119.300 -0.157 0.000 2.429 265 C HA -0.064 4.396 4.460 -0.001 0.000 0.277 265 C C 2.868 177.879 174.990 0.034 0.000 1.262 265 C CA 0.903 59.751 59.018 -0.283 0.000 1.733 265 C CB -1.778 25.616 27.740 -0.577 0.000 2.010 265 C HN 0.709 nan 8.230 nan 0.000 0.483 266 A N 0.614 123.470 122.820 0.060 0.000 1.940 266 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 266 A C 2.361 180.005 177.584 0.100 0.000 1.176 266 A CA 2.219 54.327 52.037 0.119 0.000 0.631 266 A CB -0.866 18.219 19.000 0.142 0.000 0.814 266 A HN 0.593 nan 8.150 nan 0.000 0.446 267 A N -0.564 122.291 122.820 0.059 0.000 1.877 267 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 267 A C 2.127 179.723 177.584 0.020 0.000 1.186 267 A CA 1.753 53.820 52.037 0.051 0.000 0.620 267 A CB -0.645 18.391 19.000 0.059 0.000 0.822 267 A HN 0.695 nan 8.150 nan 0.000 0.443 268 L N 0.177 121.411 121.223 0.017 0.000 2.046 268 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 268 L C 2.301 179.167 176.870 -0.007 0.000 1.077 268 L CA 2.650 57.500 54.840 0.016 0.000 0.747 268 L CB -0.636 41.490 42.059 0.112 0.000 0.896 268 L HN 0.490 nan 8.230 nan 0.000 0.432 269 K N -0.441 120.010 120.400 0.085 0.000 2.032 269 K HA -0.286 4.033 4.320 -0.001 0.000 0.209 269 K C 2.153 178.688 176.600 -0.109 0.000 1.048 269 K CA 2.043 58.301 56.287 -0.048 0.000 0.927 269 K CB -0.230 32.301 32.500 0.050 0.000 0.712 269 K HN 0.573 nan 8.250 nan 0.000 0.441 270 E N 0.503 120.682 120.200 -0.034 0.000 2.106 270 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 270 E C 2.137 178.715 176.600 -0.036 0.000 0.984 270 E CA 0.797 57.185 56.400 -0.020 0.000 0.806 270 E CB -0.011 29.720 29.700 0.052 0.000 0.750 270 E HN 0.342 nan 8.360 nan 0.000 0.458 271 L N 0.532 121.723 121.223 -0.054 0.000 2.093 271 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 271 L C 2.499 179.285 176.870 -0.141 0.000 1.085 271 L CA 0.746 55.554 54.840 -0.053 0.000 0.755 271 L CB -0.252 41.759 42.059 -0.079 0.000 0.904 271 L HN 0.271 nan 8.230 nan 0.000 0.435 272 L N -0.955 120.083 121.223 -0.308 0.000 2.056 272 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 272 L C 2.600 179.130 176.870 -0.567 0.000 1.078 272 L CA 1.276 55.736 54.840 -0.634 0.000 0.749 272 L CB -0.394 41.008 42.059 -1.096 0.000 0.901 272 L HN 0.324 nan 8.230 nan 0.000 0.433 273 Q N -0.477 119.131 119.800 -0.320 0.000 2.172 273 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 273 Q C 1.382 177.375 176.000 -0.012 0.000 0.964 273 Q CA 1.082 56.829 55.803 -0.093 0.000 0.855 273 Q CB 0.112 28.819 28.738 -0.052 0.000 0.918 273 Q HN 0.436 nan 8.270 nan 0.000 0.444 274 N N -1.002 117.689 118.700 -0.015 0.000 2.227 274 N HA 0.147 4.887 4.740 -0.001 0.000 0.196 274 N C 0.240 175.783 175.510 0.055 0.000 1.142 274 N CA 0.895 53.967 53.050 0.036 0.000 0.887 274 N CB 1.304 39.826 38.487 0.059 0.000 1.022 274 N HN 0.235 nan 8.380 nan 0.000 0.500 275 G N 1.201 110.026 108.800 0.041 0.000 2.796 275 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.226 275 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.226 275 G C 0.476 175.460 174.900 0.140 0.000 1.381 275 G CA 0.070 45.213 45.100 0.071 0.000 0.867 275 G HN 0.164 nan 8.290 nan 0.000 0.552 276 M N 0.579 120.278 119.600 0.165 0.000 2.441 276 M HA 0.178 4.658 4.480 -0.001 0.000 0.244 276 M C 1.371 177.751 176.300 0.134 0.000 1.122 276 M CA 0.650 56.117 55.300 0.278 0.000 1.041 276 M CB -0.068 32.703 32.600 0.284 0.000 1.438 276 M HN 0.761 nan 8.290 nan 0.000 0.484 277 N N 1.463 120.206 118.700 0.072 0.000 2.735 277 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 277 N C 0.634 176.112 175.510 -0.054 0.000 1.083 277 N CA 0.703 53.755 53.050 0.004 0.000 0.703 277 N CB -0.783 37.702 38.487 -0.003 0.000 1.005 277 N HN 0.734 nan 8.380 nan 0.000 0.550 278 G N -0.627 108.158 108.800 -0.026 0.000 2.184 278 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 278 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 278 G C 0.265 175.114 174.900 -0.084 0.000 0.975 278 G CA 0.919 45.994 45.100 -0.042 0.000 0.642 278 G HN 0.637 nan 8.290 nan 0.000 0.536 279 R N 0.210 120.623 120.500 -0.145 0.000 2.553 279 R HA 0.658 4.998 4.340 -0.001 0.000 0.263 279 R C 0.558 176.860 176.300 0.004 0.000 1.066 279 R CA 0.230 56.177 56.100 -0.255 0.000 1.135 279 R CB 0.748 30.532 30.300 -0.860 0.000 1.148 279 R HN 0.371 nan 8.270 nan 0.000 0.558 280 T N -1.874 112.715 114.554 0.058 0.000 2.924 280 T HA 0.648 4.998 4.350 -0.001 0.000 0.291 280 T C -0.033 174.916 174.700 0.415 0.000 1.045 280 T CA -0.827 61.407 62.100 0.224 0.000 1.015 280 T CB 1.161 70.113 68.868 0.141 0.000 1.103 280 T HN 0.349 nan 8.240 nan 0.000 0.496 281 I N 2.675 123.448 120.570 0.338 0.000 2.447 281 I HA 0.308 4.477 4.170 -0.001 0.000 0.287 281 I C -0.433 175.680 176.117 -0.007 0.000 1.023 281 I CA -1.074 60.298 61.300 0.120 0.000 1.083 281 I CB 1.778 39.657 38.000 -0.202 0.000 1.245 281 I HN 0.538 nan 8.210 nan 0.000 0.434 282 L N 6.574 127.745 121.223 -0.086 0.000 3.737 282 L HA -0.246 4.093 4.340 -0.001 0.000 0.418 282 L C 1.342 178.299 176.870 0.146 0.000 1.216 282 L CA 1.589 56.397 54.840 -0.054 0.000 0.915 282 L CB -2.094 39.788 42.059 -0.296 0.000 1.834 282 L HN 1.125 nan 8.230 nan 0.000 0.943 283 G N -1.753 107.133 108.800 0.142 0.000 2.184 283 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.264 283 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.264 283 G C 0.511 175.520 174.900 0.182 0.000 0.975 283 G CA 0.880 46.068 45.100 0.147 0.000 0.642 283 G HN 1.007 nan 8.290 nan 0.000 0.536 284 S N -0.184 115.678 115.700 0.270 0.000 2.541 284 S HA 0.607 5.077 4.470 -0.001 0.000 0.283 284 S C 1.582 176.328 174.600 0.243 0.000 1.196 284 S CA 0.857 59.220 58.200 0.271 0.000 1.062 284 S CB 1.303 64.734 63.200 0.385 0.000 1.009 284 S HN 0.999 nan 8.310 nan 0.000 0.502 285 T N 1.868 116.518 114.554 0.160 0.000 3.107 285 T HA 0.265 4.614 4.350 -0.001 0.000 0.249 285 T C 0.642 175.422 174.700 0.132 0.000 1.096 285 T CA 0.016 62.200 62.100 0.140 0.000 1.012 285 T CB -0.880 68.039 68.868 0.086 0.000 0.977 285 T HN 0.664 nan 8.240 nan 0.000 0.527 286 I N -1.823 118.813 120.570 0.110 0.000 2.892 286 I HA 0.616 4.786 4.170 -0.001 0.000 0.306 286 I C -0.847 175.255 176.117 -0.027 0.000 1.078 286 I CA -2.024 59.302 61.300 0.044 0.000 1.032 286 I CB 1.853 39.848 38.000 -0.007 0.000 1.229 286 I HN -0.186 nan 8.210 nan 0.000 0.435 287 L N 2.716 123.902 121.223 -0.062 0.000 2.361 287 L HA 0.321 4.660 4.340 -0.001 0.000 0.278 287 L C 0.094 176.654 176.870 -0.518 0.000 1.113 287 L CA 0.050 54.756 54.840 -0.223 0.000 0.849 287 L CB 0.313 42.392 42.059 0.033 0.000 1.155 287 L HN 0.641 nan 8.230 nan 0.000 0.452 288 E N 2.995 122.470 120.200 -1.209 0.000 2.227 288 E HA 0.081 4.431 4.350 -0.001 0.000 0.282 288 E C -0.222 176.026 176.600 -0.586 0.000 1.015 288 E CA -0.432 55.396 56.400 -0.954 0.000 0.823 288 E CB 0.977 29.840 29.700 -1.396 0.000 1.081 288 E HN 0.556 nan 8.360 nan 0.000 0.396 289 D N 3.058 123.261 120.400 -0.329 0.000 2.535 289 D HA 0.026 4.666 4.640 -0.001 0.000 0.229 289 D C -0.136 176.067 176.300 -0.161 0.000 1.238 289 D CA -0.058 53.824 54.000 -0.197 0.000 0.824 289 D CB 0.138 40.804 40.800 -0.223 0.000 1.045 289 D HN 0.531 nan 8.370 nan 0.000 0.500 290 E N -0.057 120.010 120.200 -0.221 0.000 2.437 290 E HA 0.173 4.523 4.350 -0.001 0.000 0.195 290 E C -0.735 175.576 176.600 -0.482 0.000 1.029 290 E CA -0.233 55.958 56.400 -0.348 0.000 0.948 290 E CB 0.303 29.718 29.700 -0.475 0.000 1.082 290 E HN 0.206 nan 8.360 nan 0.000 0.456 291 F N 0.841 120.796 119.950 0.008 0.000 2.477 291 F HA 0.162 4.690 4.527 0.001 0.000 0.335 291 F C 0.903 176.773 175.800 0.117 0.000 1.130 291 F CA -1.046 57.023 58.000 0.116 0.000 0.948 291 F CB 1.493 40.686 39.000 0.321 0.000 1.154 291 F HN -0.208 nan 8.300 nan 0.000 0.439 292 T N 0.266 114.979 114.554 0.265 0.000 2.849 292 T HA 0.254 4.604 4.350 -0.001 0.000 0.284 292 T C -1.972 172.879 174.700 0.253 0.000 1.004 292 T CA -1.788 60.438 62.100 0.211 0.000 1.021 292 T CB 1.376 70.356 68.868 0.187 0.000 1.013 292 T HN 0.241 nan 8.240 nan 0.000 0.527 293 P HA -0.107 nan 4.420 nan 0.000 0.216 293 P C 1.163 178.573 177.300 0.183 0.000 1.154 293 P CA 0.987 64.186 63.100 0.166 0.000 0.865 293 P CB -0.147 31.628 31.700 0.124 0.000 0.789 294 F N 0.533 120.539 119.950 0.093 0.000 2.186 294 F HA -0.158 4.370 4.527 0.001 0.000 0.299 294 F C 1.671 177.532 175.800 0.102 0.000 1.090 294 F CA 1.502 59.553 58.000 0.086 0.000 1.307 294 F CB -0.450 38.601 39.000 0.085 0.000 1.019 294 F HN -0.177 nan 8.300 nan 0.000 0.489 295 D N 0.010 120.583 120.400 0.289 0.000 2.117 295 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 295 D C 2.544 178.949 176.300 0.175 0.000 0.987 295 D CA 1.533 55.669 54.000 0.226 0.000 0.829 295 D CB -0.614 40.391 40.800 0.342 0.000 0.961 295 D HN 0.229 nan 8.370 nan 0.000 0.460 296 V N 0.676 120.729 119.914 0.232 0.000 2.295 296 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 296 V C 2.659 178.793 176.094 0.067 0.000 1.049 296 V CA 0.998 63.432 62.300 0.224 0.000 1.024 296 V CB -0.402 31.517 31.823 0.161 0.000 0.648 296 V HN 0.055 nan 8.190 nan 0.000 0.447 297 V N 0.062 119.950 119.914 -0.044 0.000 2.407 297 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 297 V C 2.557 178.541 176.094 -0.184 0.000 1.055 297 V CA 2.386 64.606 62.300 -0.132 0.000 1.049 297 V CB -0.794 30.913 31.823 -0.193 0.000 0.662 297 V HN 0.509 nan 8.190 nan 0.000 0.455 298 R N -0.247 120.090 120.500 -0.272 0.000 2.075 298 R HA -0.203 4.136 4.340 -0.001 0.000 0.232 298 R C 2.394 178.619 176.300 -0.124 0.000 1.126 298 R CA 2.057 58.005 56.100 -0.253 0.000 0.963 298 R CB -0.164 29.965 30.300 -0.285 0.000 0.858 298 R HN 0.617 nan 8.270 nan 0.000 0.435 299 Q N -0.396 119.359 119.800 -0.076 0.000 2.163 299 Q HA 0.008 4.348 4.340 -0.001 0.000 0.198 299 Q C -0.009 175.993 176.000 0.004 0.000 0.954 299 Q CA 0.628 56.392 55.803 -0.065 0.000 0.851 299 Q CB 0.335 28.974 28.738 -0.164 0.000 0.928 299 Q HN 0.352 nan 8.270 nan 0.000 0.459 300 C N 0.952 120.289 119.300 0.061 0.000 2.520 300 C HA 0.333 4.792 4.460 -0.001 0.000 0.376 300 C C 0.808 175.799 174.990 0.003 0.000 1.268 300 C CA -0.810 58.242 59.018 0.057 0.000 2.414 300 C CB 0.851 28.622 27.740 0.053 0.000 2.521 300 C HN 0.453 nan 8.230 nan 0.000 0.618 301 S N 0.738 116.438 115.700 0.000 0.000 2.566 301 S HA 0.368 4.838 4.470 -0.001 0.000 0.280 301 S C 0.599 175.187 174.600 -0.020 0.000 1.343 301 S CA 0.280 58.473 58.200 -0.011 0.000 1.036 301 S CB 0.182 63.376 63.200 -0.010 0.000 0.866 301 S HN 0.969 nan 8.310 nan 0.000 0.526 302 G N 0.000 108.787 108.800 -0.022 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 302 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925