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 2zu5_1_A 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 SGVTFQ 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 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 G N 1.064 109.907 108.800 0.072 0.000 2.629 2 G HA2 0.133 4.135 3.960 0.070 0.000 0.686 2 G HA3 0.133 4.135 3.960 0.070 0.000 0.686 2 G C -1.302 173.718 174.900 0.199 0.000 1.232 2 G CA -0.394 44.769 45.100 0.105 0.000 0.803 2 G HN 0.738 nan 8.290 nan 0.000 0.638 3 F N 1.737 121.679 119.950 -0.014 0.000 2.630 3 F HA 0.754 5.321 4.527 0.068 0.000 0.325 3 F C -0.204 175.621 175.800 0.041 0.000 1.184 3 F CA -0.867 57.109 58.000 -0.040 0.000 1.011 3 F CB 1.594 40.521 39.000 -0.121 0.000 1.268 3 F HN 0.646 nan 8.300 nan 0.000 0.480 4 R N 3.233 123.565 120.500 -0.281 0.000 2.837 4 R HA 0.367 4.750 4.340 0.070 0.000 0.271 4 R C -1.098 175.188 176.300 -0.022 0.000 0.993 4 R CA -1.283 54.777 56.100 -0.066 0.000 0.931 4 R CB 2.423 32.690 30.300 -0.055 0.000 1.206 4 R HN 0.604 nan 8.270 nan 0.000 0.474 5 K N 1.838 122.289 120.400 0.085 0.000 2.315 5 K HA 0.168 4.530 4.320 0.070 0.000 0.291 5 K C -0.184 176.345 176.600 -0.118 0.000 1.074 5 K CA 0.269 56.518 56.287 -0.063 0.000 0.936 5 K CB 0.389 32.776 32.500 -0.188 0.000 1.049 5 K HN 0.347 nan 8.250 nan 0.000 0.471 6 M N 3.629 123.136 119.600 -0.154 0.000 2.205 6 M HA 0.366 4.889 4.480 0.070 0.000 0.344 6 M C -0.782 175.352 176.300 -0.276 0.000 1.085 6 M CA -0.417 54.767 55.300 -0.192 0.000 1.001 6 M CB 1.300 33.771 32.600 -0.215 0.000 1.626 6 M HN 0.652 nan 8.290 nan 0.000 0.442 7 A N 3.978 126.663 122.820 -0.225 0.000 2.271 7 A HA 0.684 5.046 4.320 0.070 0.000 0.288 7 A C -0.895 176.531 177.584 -0.264 0.000 1.094 7 A CA -0.481 51.407 52.037 -0.248 0.000 0.828 7 A CB 0.395 19.316 19.000 -0.132 0.000 1.091 7 A HN 0.768 nan 8.150 nan 0.000 0.493 8 F N 0.360 120.277 119.950 -0.056 0.000 2.410 8 F HA 0.386 4.954 4.527 0.068 0.000 0.334 8 F C -1.691 174.195 175.800 0.143 0.000 1.134 8 F CA -1.504 56.531 58.000 0.060 0.000 1.227 8 F CB 0.199 39.270 39.000 0.119 0.000 1.194 8 F HN 0.292 nan 8.300 nan 0.000 0.571 9 P HA 0.016 nan 4.420 nan 0.000 0.264 9 P C 0.078 177.546 177.300 0.280 0.000 1.193 9 P CA 0.243 63.478 63.100 0.226 0.000 0.763 9 P CB 0.574 32.377 31.700 0.171 0.000 0.810 10 S N 1.136 116.972 115.700 0.226 0.000 2.575 10 S HA 0.065 4.578 4.470 0.070 0.000 0.215 10 S C 2.014 176.635 174.600 0.035 0.000 0.966 10 S CA 0.341 58.657 58.200 0.194 0.000 0.911 10 S CB -0.749 62.596 63.200 0.241 0.000 0.780 10 S HN 0.480 nan 8.310 nan 0.000 0.514 11 G N 2.725 111.552 108.800 0.044 0.000 2.476 11 G HA2 -0.238 3.765 3.960 0.070 0.000 0.218 11 G HA3 -0.238 3.765 3.960 0.070 0.000 0.218 11 G C 1.463 176.348 174.900 -0.026 0.000 1.164 11 G CA 0.858 45.967 45.100 0.015 0.000 0.768 11 G HN 0.584 nan 8.290 nan 0.000 0.560 12 K N -0.285 120.081 120.400 -0.057 0.000 2.209 12 K HA 0.041 4.403 4.320 0.070 0.000 0.204 12 K C 2.403 178.934 176.600 -0.115 0.000 1.048 12 K CA 0.775 57.012 56.287 -0.082 0.000 0.940 12 K CB 0.005 32.446 32.500 -0.098 0.000 0.729 12 K HN 0.282 nan 8.250 nan 0.000 0.451 13 V N 1.069 120.856 119.914 -0.212 0.000 2.599 13 V HA -0.114 4.049 4.120 0.070 0.000 0.245 13 V C 1.731 177.792 176.094 -0.056 0.000 1.046 13 V CA 1.227 63.411 62.300 -0.193 0.000 1.065 13 V CB -0.176 31.301 31.823 -0.577 0.000 0.703 13 V HN 0.256 nan 8.190 nan 0.000 0.464 14 E N 1.037 121.216 120.200 -0.035 0.000 2.097 14 E HA -0.200 4.192 4.350 0.070 0.000 0.196 14 E C 2.182 178.799 176.600 0.028 0.000 1.000 14 E CA 1.403 57.814 56.400 0.018 0.000 0.804 14 E CB -0.455 29.264 29.700 0.032 0.000 0.740 14 E HN 0.622 nan 8.360 nan 0.000 0.454 15 G N -0.135 108.670 108.800 0.009 0.000 2.708 15 G HA2 -0.192 3.810 3.960 0.070 0.000 0.210 15 G HA3 -0.192 3.810 3.960 0.070 0.000 0.210 15 G C 1.130 176.038 174.900 0.013 0.000 1.141 15 G CA 0.483 45.590 45.100 0.010 0.000 0.788 15 G HN 0.289 nan 8.290 nan 0.000 0.531 16 C N 0.359 119.674 119.300 0.025 0.000 3.038 16 C HA 0.445 4.947 4.460 0.070 0.000 0.279 16 C C 0.577 175.632 174.990 0.109 0.000 1.276 16 C CA -0.809 58.235 59.018 0.043 0.000 1.697 16 C CB -0.645 27.082 27.740 -0.021 0.000 2.032 16 C HN 0.249 nan 8.230 nan 0.000 0.636 17 M N 2.298 121.954 119.600 0.094 0.000 2.180 17 M HA 0.504 5.026 4.480 0.070 0.000 0.358 17 M C -0.079 176.280 176.300 0.098 0.000 1.233 17 M CA 0.211 55.557 55.300 0.076 0.000 1.114 17 M CB 0.679 33.312 32.600 0.054 0.000 1.594 17 M HN 0.191 nan 8.290 nan 0.000 0.467 18 V N 1.012 120.959 119.914 0.055 0.000 3.167 18 V HA 0.657 4.819 4.120 0.070 0.000 0.310 18 V C -0.958 175.121 176.094 -0.024 0.000 1.207 18 V CA -1.027 61.279 62.300 0.010 0.000 1.059 18 V CB 2.113 33.900 31.823 -0.059 0.000 1.079 18 V HN 0.875 nan 8.190 nan 0.000 0.446 19 Q N 0.408 120.184 119.800 -0.040 0.000 2.282 19 Q HA 0.755 5.137 4.340 0.070 0.000 0.260 19 Q C -1.781 174.185 176.000 -0.056 0.000 0.964 19 Q CA -0.655 55.127 55.803 -0.035 0.000 0.880 19 Q CB 2.134 30.865 28.738 -0.013 0.000 1.286 19 Q HN 0.792 nan 8.270 nan 0.000 0.445 20 V N 3.011 122.896 119.914 -0.048 0.000 2.531 20 V HA 0.473 4.635 4.120 0.070 0.000 0.301 20 V C -0.628 175.464 176.094 -0.003 0.000 1.034 20 V CA -0.587 61.691 62.300 -0.035 0.000 0.865 20 V CB 2.030 33.817 31.823 -0.059 0.000 0.995 20 V HN 0.856 nan 8.190 nan 0.000 0.424 21 T N 3.206 117.772 114.554 0.019 0.000 2.841 21 T HA 0.468 4.860 4.350 0.070 0.000 0.283 21 T C -0.938 173.762 174.700 0.001 0.000 1.000 21 T CA -0.390 61.715 62.100 0.009 0.000 0.977 21 T CB 1.533 70.397 68.868 -0.006 0.000 0.979 21 T HN 0.777 nan 8.240 nan 0.000 0.446 22 C N 3.440 122.718 119.300 -0.038 0.000 2.442 22 C HA 0.737 5.239 4.460 0.070 0.000 0.335 22 C C 1.228 176.148 174.990 -0.117 0.000 1.134 22 C CA 0.891 59.819 59.018 -0.151 0.000 1.344 22 C CB -0.989 26.639 27.740 -0.186 0.000 1.956 22 C HN 1.280 nan 8.230 nan 0.000 0.438 23 G N 4.897 113.621 108.800 -0.127 0.000 2.543 23 G HA2 -0.288 3.714 3.960 0.070 0.000 0.286 23 G HA3 -0.288 3.714 3.960 0.070 0.000 0.286 23 G C 0.903 175.775 174.900 -0.048 0.000 1.153 23 G CA 0.899 45.947 45.100 -0.086 0.000 0.968 23 G HN 1.406 nan 8.290 nan 0.000 0.544 24 T N 0.887 115.423 114.554 -0.030 0.000 3.085 24 T HA 0.489 4.881 4.350 0.070 0.000 0.264 24 T C 0.591 175.294 174.700 0.005 0.000 1.019 24 T CA 1.443 63.537 62.100 -0.011 0.000 0.910 24 T CB -0.287 68.577 68.868 -0.006 0.000 1.059 24 T HN 0.676 nan 8.240 nan 0.000 0.542 25 T N 2.163 116.719 114.554 0.004 0.000 2.767 25 T HA 0.555 4.947 4.350 0.070 0.000 0.288 25 T C -0.498 174.214 174.700 0.021 0.000 0.963 25 T CA -0.223 61.893 62.100 0.027 0.000 1.019 25 T CB 1.502 70.396 68.868 0.042 0.000 0.923 25 T HN 0.089 nan 8.240 nan 0.000 0.468 26 T N 4.274 118.846 114.554 0.030 0.000 2.886 26 T HA 0.714 5.106 4.350 0.070 0.000 0.292 26 T C -0.957 173.753 174.700 0.017 0.000 1.012 26 T CA -0.694 61.418 62.100 0.019 0.000 0.982 26 T CB 1.083 69.966 68.868 0.026 0.000 1.018 26 T HN 0.489 nan 8.240 nan 0.000 0.451 27 L N 0.567 121.779 121.223 -0.017 0.000 2.656 27 L HA 0.735 5.117 4.340 0.070 0.000 0.252 27 L C -0.842 175.989 176.870 -0.064 0.000 1.129 27 L CA -1.143 53.670 54.840 -0.045 0.000 0.962 27 L CB 0.573 42.572 42.059 -0.100 0.000 1.565 27 L HN 0.345 nan 8.230 nan 0.000 0.389 28 N N -0.540 118.104 118.700 -0.093 0.000 2.492 28 N HA 0.733 5.515 4.740 0.070 0.000 0.289 28 N C -0.612 174.834 175.510 -0.108 0.000 1.133 28 N CA 0.019 53.020 53.050 -0.082 0.000 0.961 28 N CB 1.960 40.400 38.487 -0.079 0.000 1.186 28 N HN 0.992 nan 8.380 nan 0.000 0.493 29 G N -0.206 108.545 108.800 -0.082 0.000 2.658 29 G HA2 0.572 4.574 3.960 0.070 0.000 0.292 29 G HA3 0.572 4.574 3.960 0.070 0.000 0.292 29 G C -1.636 173.240 174.900 -0.040 0.000 1.320 29 G CA -0.385 44.663 45.100 -0.086 0.000 0.933 29 G HN 0.363 nan 8.290 nan 0.000 0.476 30 L N 0.476 121.686 121.223 -0.021 0.000 2.319 30 L HA 0.689 5.071 4.340 0.070 0.000 0.281 30 L C -1.544 175.404 176.870 0.130 0.000 1.005 30 L CA -0.949 53.876 54.840 -0.026 0.000 0.828 30 L CB 1.386 43.311 42.059 -0.223 0.000 1.227 30 L HN 0.570 nan 8.230 nan 0.000 0.415 31 W N 7.969 129.215 121.300 -0.090 0.000 2.283 31 W HA 0.613 5.314 4.660 0.069 0.000 0.317 31 W C -1.878 174.596 176.519 -0.075 0.000 1.042 31 W CA -1.325 55.981 57.345 -0.064 0.000 1.348 31 W CB 0.627 30.052 29.460 -0.058 0.000 1.216 31 W HN 0.371 nan 8.180 nan 0.000 0.404 32 L N 8.075 129.340 121.223 0.070 0.000 2.356 32 L HA 0.297 4.679 4.340 0.070 0.000 0.277 32 L C 0.487 177.338 176.870 -0.032 0.000 0.996 32 L CA -0.822 53.928 54.840 -0.150 0.000 0.822 32 L CB 1.702 43.542 42.059 -0.364 0.000 1.256 32 L HN 0.415 nan 8.230 nan 0.000 0.413 33 D N 1.805 122.132 120.400 -0.122 0.000 3.608 33 D HA -0.280 4.402 4.640 0.070 0.000 0.152 33 D C 0.385 176.720 176.300 0.058 0.000 0.971 33 D CA 2.075 56.057 54.000 -0.030 0.000 1.072 33 D CB -0.282 40.562 40.800 0.073 0.000 0.507 33 D HN 0.941 nan 8.370 nan 0.000 0.520 34 D N 0.486 120.962 120.400 0.126 0.000 2.525 34 D HA 0.177 4.859 4.640 0.070 0.000 0.229 34 D C -0.361 176.025 176.300 0.144 0.000 1.202 34 D CA 0.036 54.155 54.000 0.197 0.000 0.828 34 D CB -0.065 40.805 40.800 0.117 0.000 1.008 34 D HN 0.126 nan 8.370 nan 0.000 0.493 35 T N -0.386 114.251 114.554 0.137 0.000 2.876 35 T HA 0.493 4.885 4.350 0.070 0.000 0.289 35 T C -0.596 174.066 174.700 -0.064 0.000 1.014 35 T CA -0.617 61.439 62.100 -0.074 0.000 0.986 35 T CB 2.539 71.256 68.868 -0.252 0.000 1.021 35 T HN -0.138 nan 8.240 nan 0.000 0.458 36 V N 3.355 123.120 119.914 -0.248 0.000 2.448 36 V HA 0.459 4.622 4.120 0.070 0.000 0.295 36 V C -1.284 174.605 176.094 -0.343 0.000 1.025 36 V CA -0.856 61.336 62.300 -0.181 0.000 0.859 36 V CB 0.920 32.614 31.823 -0.215 0.000 0.988 36 V HN 0.817 nan 8.190 nan 0.000 0.431 37 Y N 3.783 124.009 120.300 -0.124 0.000 2.360 37 Y HA 0.702 5.297 4.550 0.074 0.000 0.337 37 Y C 0.464 176.236 175.900 -0.214 0.000 1.039 37 Y CA -0.528 57.470 58.100 -0.170 0.000 1.109 37 Y CB 1.796 40.139 38.460 -0.196 0.000 1.201 37 Y HN 0.869 nan 8.280 nan 0.000 0.458 38 C N 1.361 120.591 119.300 -0.117 0.000 3.311 38 C HA 0.636 5.139 4.460 0.070 0.000 0.325 38 C C -3.108 171.719 174.990 -0.271 0.000 1.352 38 C CA -2.729 56.165 59.018 -0.206 0.000 1.308 38 C CB 1.658 29.276 27.740 -0.203 0.000 1.619 38 C HN 0.506 nan 8.230 nan 0.000 0.469 39 P HA 0.222 nan 4.420 nan 0.000 0.265 39 P C 0.721 177.803 177.300 -0.363 0.000 1.193 39 P CA 0.086 62.853 63.100 -0.556 0.000 0.765 39 P CB 0.466 31.577 31.700 -0.981 0.000 0.823 40 R N 4.048 124.423 120.500 -0.209 0.000 2.235 40 R HA -0.126 4.256 4.340 0.070 0.000 0.213 40 R C 1.563 177.869 176.300 0.009 0.000 1.059 40 R CA 1.114 57.129 56.100 -0.142 0.000 0.997 40 R CB -0.907 29.242 30.300 -0.252 0.000 0.884 40 R HN 0.619 nan 8.270 nan 0.000 0.462 41 H N 0.139 119.253 119.070 0.073 0.000 2.567 41 H HA 0.029 4.626 4.556 0.069 0.000 0.276 41 H C 1.566 176.983 175.328 0.148 0.000 1.016 41 H CA 0.703 56.906 56.048 0.258 0.000 1.186 41 H CB -0.020 29.891 29.762 0.249 0.000 1.351 41 H HN 0.142 nan 8.280 nan 0.000 0.605 42 V N 2.548 122.415 119.914 -0.078 0.000 2.867 42 V HA -0.186 3.976 4.120 0.070 0.000 0.260 42 V C 2.314 178.461 176.094 0.090 0.000 1.099 42 V CA 1.401 63.694 62.300 -0.011 0.000 1.122 42 V CB -0.726 31.071 31.823 -0.043 0.000 0.708 42 V HN 0.652 nan 8.190 nan 0.000 0.490 43 I N -2.274 118.386 120.570 0.150 0.000 3.564 43 I HA 0.137 4.349 4.170 0.070 0.000 0.294 43 I C 0.694 176.859 176.117 0.079 0.000 1.289 43 I CA -0.167 61.198 61.300 0.109 0.000 1.325 43 I CB -0.825 37.270 38.000 0.158 0.000 1.039 43 I HN 0.180 nan 8.210 nan 0.000 0.474 44 C N 2.482 121.858 119.300 0.126 0.000 2.401 44 C HA 0.523 5.025 4.460 0.070 0.000 0.365 44 C C 1.290 176.309 174.990 0.048 0.000 1.250 44 C CA -0.325 58.737 59.018 0.073 0.000 2.131 44 C CB 0.990 28.794 27.740 0.107 0.000 2.445 44 C HN 0.578 nan 8.230 nan 0.000 0.550 45 T N -0.025 114.535 114.554 0.011 0.000 2.824 45 T HA 0.487 4.879 4.350 0.070 0.000 0.277 45 T C 1.153 175.860 174.700 0.012 0.000 0.975 45 T CA 0.008 62.112 62.100 0.006 0.000 0.966 45 T CB 1.021 69.883 68.868 -0.011 0.000 1.054 45 T HN 0.779 nan 8.240 nan 0.000 0.533 46 A N 0.310 123.137 122.820 0.012 0.000 1.978 46 A HA -0.079 4.283 4.320 0.070 0.000 0.220 46 A C 2.039 179.621 177.584 -0.004 0.000 1.170 46 A CA 1.677 53.719 52.037 0.009 0.000 0.636 46 A CB -1.033 17.974 19.000 0.011 0.000 0.810 46 A HN 0.889 nan 8.150 nan 0.000 0.448 47 E N 0.372 120.566 120.200 -0.010 0.000 2.358 47 E HA -0.055 4.337 4.350 0.070 0.000 0.195 47 E C 0.982 177.564 176.600 -0.030 0.000 1.010 47 E CA 0.918 57.307 56.400 -0.018 0.000 0.856 47 E CB -0.080 29.609 29.700 -0.018 0.000 0.795 47 E HN 0.572 nan 8.360 nan 0.000 0.504 48 D N -0.331 120.047 120.400 -0.035 0.000 2.333 48 D HA 0.022 4.704 4.640 0.070 0.000 0.208 48 D C 1.420 177.675 176.300 -0.075 0.000 0.984 48 D CA 0.399 54.360 54.000 -0.065 0.000 0.873 48 D CB 0.040 40.795 40.800 -0.075 0.000 0.935 48 D HN 0.273 nan 8.370 nan 0.000 0.521 49 M N 0.163 119.739 119.600 -0.039 0.000 2.460 49 M HA -0.086 4.436 4.480 0.070 0.000 0.263 49 M C 1.940 178.220 176.300 -0.032 0.000 1.071 49 M CA 0.538 55.821 55.300 -0.030 0.000 1.096 49 M CB 0.081 32.670 32.600 -0.018 0.000 1.408 49 M HN 0.013 nan 8.290 nan 0.000 0.463 50 L N 0.421 121.623 121.223 -0.035 0.000 2.044 50 L HA -0.027 4.355 4.340 0.070 0.000 0.205 50 L C 0.964 177.814 176.870 -0.034 0.000 1.075 50 L CA 1.823 56.647 54.840 -0.028 0.000 0.747 50 L CB -0.113 41.932 42.059 -0.023 0.000 0.903 50 L HN 0.328 nan 8.230 nan 0.000 0.435 51 N N -0.126 118.541 118.700 -0.056 0.000 2.651 51 N HA 0.201 4.983 4.740 0.070 0.000 0.277 51 N C -2.643 172.798 175.510 -0.115 0.000 1.787 51 N CA -0.990 52.023 53.050 -0.062 0.000 0.818 51 N CB 0.661 39.122 38.487 -0.043 0.000 1.316 51 N HN 0.134 nan 8.380 nan 0.000 0.503 52 P HA 0.038 nan 4.420 nan 0.000 0.271 52 P C -1.143 175.940 177.300 -0.362 0.000 1.216 52 P CA -0.069 62.802 63.100 -0.381 0.000 0.776 52 P CB 0.854 32.109 31.700 -0.742 0.000 0.881 53 N N 2.589 121.135 118.700 -0.257 0.000 2.546 53 N HA 0.073 4.855 4.740 0.070 0.000 0.238 53 N C 0.541 175.978 175.510 -0.121 0.000 0.984 53 N CA -0.366 52.613 53.050 -0.119 0.000 0.935 53 N CB 0.293 38.752 38.487 -0.047 0.000 1.122 53 N HN 0.267 nan 8.380 nan 0.000 0.510 54 Y N 1.756 122.079 120.300 0.038 0.000 2.274 54 Y HA -0.147 4.446 4.550 0.073 0.000 0.290 54 Y C 2.351 178.279 175.900 0.047 0.000 1.145 54 Y CA 1.174 59.304 58.100 0.049 0.000 1.203 54 Y CB 0.182 38.680 38.460 0.063 0.000 0.984 54 Y HN 0.621 nan 8.280 nan 0.000 0.533 55 E N 0.469 120.777 120.200 0.181 0.000 2.077 55 E HA -0.274 4.119 4.350 0.070 0.000 0.193 55 E C 1.512 178.160 176.600 0.081 0.000 0.989 55 E CA 1.653 58.123 56.400 0.117 0.000 0.800 55 E CB -0.137 29.613 29.700 0.084 0.000 0.746 55 E HN 0.466 nan 8.360 nan 0.000 0.452 56 D N -0.312 120.118 120.400 0.050 0.000 2.149 56 D HA -0.088 4.594 4.640 0.070 0.000 0.201 56 D C 2.087 178.398 176.300 0.018 0.000 0.972 56 D CA 0.770 54.783 54.000 0.023 0.000 0.835 56 D CB 0.056 40.855 40.800 -0.001 0.000 0.966 56 D HN 0.190 nan 8.370 nan 0.000 0.476 57 L N -0.171 121.061 121.223 0.014 0.000 2.093 57 L HA -0.078 4.304 4.340 0.070 0.000 0.208 57 L C 2.218 179.117 176.870 0.049 0.000 1.085 57 L CA 0.386 55.231 54.840 0.008 0.000 0.755 57 L CB -0.290 41.758 42.059 -0.019 0.000 0.904 57 L HN 0.200 nan 8.230 nan 0.000 0.435 58 L N -0.203 121.083 121.223 0.106 0.000 2.109 58 L HA -0.115 4.267 4.340 0.070 0.000 0.207 58 L C 2.206 179.151 176.870 0.125 0.000 1.086 58 L CA 1.332 56.257 54.840 0.140 0.000 0.760 58 L CB -0.288 41.890 42.059 0.198 0.000 0.910 58 L HN 0.084 nan 8.230 nan 0.000 0.437 59 I N -0.323 120.305 120.570 0.096 0.000 2.567 59 I HA -0.233 3.979 4.170 0.070 0.000 0.257 59 I C 2.210 178.360 176.117 0.055 0.000 1.184 59 I CA 1.303 62.654 61.300 0.084 0.000 1.451 59 I CB -0.304 37.729 38.000 0.055 0.000 1.089 59 I HN 0.223 nan 8.210 nan 0.000 0.441 60 R N 0.322 120.835 120.500 0.022 0.000 2.313 60 R HA 0.074 4.456 4.340 0.070 0.000 0.199 60 R C 0.110 176.373 176.300 -0.062 0.000 0.958 60 R CA 0.244 56.334 56.100 -0.017 0.000 1.047 60 R CB -0.035 30.248 30.300 -0.029 0.000 0.955 60 R HN 0.144 nan 8.270 nan 0.000 0.481 61 K N 0.818 121.180 120.400 -0.064 0.000 2.166 61 K HA 0.291 4.653 4.320 0.070 0.000 0.245 61 K C 0.174 176.684 176.600 -0.151 0.000 0.967 61 K CA -0.360 55.811 56.287 -0.194 0.000 0.863 61 K CB 1.974 34.295 32.500 -0.297 0.000 1.107 61 K HN -0.034 nan 8.250 nan 0.000 0.436 62 S N -0.003 115.521 115.700 -0.293 0.000 2.766 62 S HA 0.315 4.827 4.470 0.070 0.000 0.307 62 S C 0.763 175.262 174.600 -0.168 0.000 1.121 62 S CA -0.703 57.386 58.200 -0.186 0.000 0.980 62 S CB 0.865 63.813 63.200 -0.419 0.000 1.159 62 S HN 0.435 nan 8.310 nan 0.000 0.546 63 N N 1.651 120.400 118.700 0.082 0.000 2.166 63 N HA -0.130 4.652 4.740 0.070 0.000 0.186 63 N C 1.553 177.155 175.510 0.154 0.000 1.019 63 N CA 1.687 54.859 53.050 0.204 0.000 0.856 63 N CB -0.820 37.809 38.487 0.237 0.000 0.993 63 N HN 0.873 nan 8.380 nan 0.000 0.426 64 H N -1.313 117.786 119.070 0.048 0.000 2.556 64 H HA 0.293 4.892 4.556 0.071 0.000 0.268 64 H C 0.883 176.159 175.328 -0.087 0.000 0.996 64 H CA 0.342 56.389 56.048 -0.002 0.000 1.157 64 H CB -0.129 29.627 29.762 -0.010 0.000 1.355 64 H HN -0.037 nan 8.280 nan 0.000 0.597 65 S N 0.252 115.710 115.700 -0.403 0.000 2.515 65 S HA 0.052 4.564 4.470 0.070 0.000 0.231 65 S C -0.038 174.202 174.600 -0.601 0.000 0.987 65 S CA 0.266 58.137 58.200 -0.547 0.000 0.936 65 S CB -0.220 62.486 63.200 -0.824 0.000 0.766 65 S HN 0.225 nan 8.310 nan 0.000 0.528 66 F N 1.085 120.951 119.950 -0.140 0.000 2.427 66 F HA 0.516 5.086 4.527 0.071 0.000 0.346 66 F C -0.174 175.573 175.800 -0.088 0.000 1.120 66 F CA -0.934 56.993 58.000 -0.121 0.000 1.033 66 F CB 1.007 39.917 39.000 -0.149 0.000 1.126 66 F HN -0.059 nan 8.300 nan 0.000 0.462 67 L N 5.040 126.311 121.223 0.079 0.000 2.305 67 L HA 0.751 5.133 4.340 0.070 0.000 0.284 67 L C -1.521 175.345 176.870 -0.007 0.000 1.013 67 L CA -0.677 54.175 54.840 0.019 0.000 0.819 67 L CB 1.150 43.205 42.059 -0.006 0.000 1.227 67 L HN 0.385 nan 8.230 nan 0.000 0.417 68 V N 4.964 124.843 119.914 -0.059 0.000 2.448 68 V HA 0.411 4.574 4.120 0.070 0.000 0.295 68 V C -0.416 175.587 176.094 -0.152 0.000 1.025 68 V CA -0.496 61.727 62.300 -0.128 0.000 0.859 68 V CB 1.656 33.351 31.823 -0.213 0.000 0.988 68 V HN 0.809 nan 8.190 nan 0.000 0.431 69 Q N 3.191 122.912 119.800 -0.131 0.000 2.330 69 Q HA 0.767 5.150 4.340 0.070 0.000 0.269 69 Q C -0.787 175.146 176.000 -0.112 0.000 1.022 69 Q CA -0.615 55.123 55.803 -0.109 0.000 0.796 69 Q CB 1.958 30.664 28.738 -0.053 0.000 1.271 69 Q HN 0.913 nan 8.270 nan 0.000 0.450 70 A N 3.643 126.393 122.820 -0.117 0.000 2.328 70 A HA 0.723 5.085 4.320 0.070 0.000 0.318 70 A C 0.617 178.217 177.584 0.027 0.000 1.347 70 A CA 0.299 52.314 52.037 -0.038 0.000 0.842 70 A CB 0.267 19.218 19.000 -0.081 0.000 1.148 70 A HN 1.163 nan 8.150 nan 0.000 0.499 71 G N 3.368 112.193 108.800 0.042 0.000 2.565 71 G HA2 -0.397 3.605 3.960 0.070 0.000 0.295 71 G HA3 -0.397 3.605 3.960 0.070 0.000 0.295 71 G C 0.580 175.494 174.900 0.024 0.000 1.165 71 G CA 1.075 46.202 45.100 0.044 0.000 0.977 71 G HN 1.830 nan 8.290 nan 0.000 0.546 72 N N -0.383 118.332 118.700 0.025 0.000 2.230 72 N HA 0.413 5.196 4.740 0.070 0.000 0.202 72 N C 0.038 175.551 175.510 0.005 0.000 1.119 72 N CA 0.603 53.661 53.050 0.014 0.000 0.851 72 N CB 0.963 39.461 38.487 0.019 0.000 0.990 72 N HN 0.614 nan 8.380 nan 0.000 0.497 73 V N 1.410 121.325 119.914 0.001 0.000 2.394 73 V HA 0.252 4.414 4.120 0.070 0.000 0.282 73 V C -0.264 175.795 176.094 -0.058 0.000 1.031 73 V CA -0.825 61.467 62.300 -0.013 0.000 0.881 73 V CB 1.454 33.285 31.823 0.014 0.000 0.982 73 V HN 0.265 nan 8.190 nan 0.000 0.451 74 Q N 3.830 123.596 119.800 -0.056 0.000 2.293 74 Q HA 0.507 4.889 4.340 0.070 0.000 0.251 74 Q C -1.076 174.854 176.000 -0.115 0.000 0.930 74 Q CA -0.555 55.199 55.803 -0.081 0.000 0.893 74 Q CB 1.857 30.565 28.738 -0.050 0.000 1.215 74 Q HN 0.441 nan 8.270 nan 0.000 0.425 75 L N 1.833 122.951 121.223 -0.176 0.000 2.305 75 L HA 0.414 4.796 4.340 0.070 0.000 0.284 75 L C 0.277 177.062 176.870 -0.142 0.000 1.013 75 L CA -0.218 54.491 54.840 -0.219 0.000 0.819 75 L CB 1.384 43.175 42.059 -0.445 0.000 1.227 75 L HN 0.401 nan 8.230 nan 0.000 0.417 76 R N 2.293 122.742 120.500 -0.086 0.000 2.298 76 R HA 0.479 4.861 4.340 0.070 0.000 0.310 76 R C -0.516 175.761 176.300 -0.038 0.000 1.068 76 R CA -0.420 55.656 56.100 -0.041 0.000 0.957 76 R CB 1.073 31.364 30.300 -0.015 0.000 1.003 76 R HN 0.541 nan 8.270 nan 0.000 0.454 77 V N 7.105 127.012 119.914 -0.011 0.000 2.498 77 V HA 0.248 4.410 4.120 0.070 0.000 0.279 77 V C 0.621 176.738 176.094 0.038 0.000 1.048 77 V CA -0.118 62.176 62.300 -0.010 0.000 0.967 77 V CB 0.981 32.787 31.823 -0.028 0.000 0.988 77 V HN 0.911 nan 8.190 nan 0.000 0.473 78 I N 3.608 124.191 120.570 0.022 0.000 4.009 78 I HA 0.829 5.041 4.170 0.070 0.000 0.331 78 I C 0.482 176.621 176.117 0.036 0.000 1.462 78 I CA 0.095 61.417 61.300 0.037 0.000 1.117 78 I CB 0.175 38.186 38.000 0.019 0.000 1.091 78 I HN 0.847 nan 8.210 nan 0.000 0.410 79 G N 1.456 110.282 108.800 0.043 0.000 2.411 79 G HA2 0.480 4.482 3.960 0.070 0.000 0.295 79 G HA3 0.480 4.482 3.960 0.070 0.000 0.295 79 G C -1.739 173.177 174.900 0.026 0.000 1.542 79 G CA -0.515 44.592 45.100 0.012 0.000 0.814 79 G HN 0.507 nan 8.290 nan 0.000 0.557 80 H N -1.738 117.273 119.070 -0.098 0.000 3.064 80 H HA 0.849 5.447 4.556 0.070 0.000 0.352 80 H C -0.800 174.462 175.328 -0.110 0.000 1.260 80 H CA -0.430 55.516 56.048 -0.170 0.000 1.160 80 H CB 1.537 31.153 29.762 -0.243 0.000 1.879 80 H HN 1.401 nan 8.280 nan 0.000 0.544 81 S N 2.002 117.660 115.700 -0.070 0.000 2.588 81 S HA 0.477 4.989 4.470 0.070 0.000 0.269 81 S C -0.877 173.706 174.600 -0.029 0.000 1.157 81 S CA -1.103 57.056 58.200 -0.069 0.000 0.824 81 S CB 2.445 65.591 63.200 -0.090 0.000 1.126 81 S HN 0.787 nan 8.310 nan 0.000 0.464 82 M N 1.992 121.588 119.600 -0.006 0.000 2.268 82 M HA 0.481 5.003 4.480 0.070 0.000 0.344 82 M C -0.971 175.319 176.300 -0.016 0.000 1.106 82 M CA -0.209 55.086 55.300 -0.009 0.000 1.010 82 M CB 1.484 34.098 32.600 0.023 0.000 1.649 82 M HN 0.874 nan 8.290 nan 0.000 0.443 83 Q N 5.403 125.188 119.800 -0.025 0.000 2.394 83 Q HA 0.303 4.685 4.340 0.070 0.000 0.261 83 Q C -0.498 175.481 176.000 -0.035 0.000 1.023 83 Q CA -0.474 55.320 55.803 -0.014 0.000 0.720 83 Q CB 0.743 29.489 28.738 0.015 0.000 1.241 83 Q HN 1.079 nan 8.270 nan 0.000 0.483 84 N N 1.501 120.180 118.700 -0.035 0.000 1.293 84 N HA -0.284 4.498 4.740 0.070 0.000 0.140 84 N C 0.102 175.567 175.510 -0.075 0.000 0.753 84 N CA 1.918 54.940 53.050 -0.047 0.000 0.979 84 N CB -1.251 37.199 38.487 -0.062 0.000 1.228 84 N HN 0.715 nan 8.380 nan 0.000 0.509 85 C N 1.877 121.119 119.300 -0.096 0.000 2.625 85 C HA 0.460 4.963 4.460 0.070 0.000 0.285 85 C C 0.983 175.932 174.990 -0.068 0.000 1.279 85 C CA -0.391 58.560 59.018 -0.111 0.000 1.698 85 C CB -1.719 25.962 27.740 -0.100 0.000 1.821 85 C HN 0.163 nan 8.230 nan 0.000 0.600 86 L N 0.063 121.238 121.223 -0.079 0.000 2.303 86 L HA 0.619 5.001 4.340 0.070 0.000 0.266 86 L C -0.371 176.445 176.870 -0.090 0.000 1.011 86 L CA -0.667 54.126 54.840 -0.079 0.000 0.818 86 L CB 1.202 43.230 42.059 -0.052 0.000 1.326 86 L HN -0.031 nan 8.230 nan 0.000 0.435 87 L N 1.202 122.351 121.223 -0.122 0.000 2.325 87 L HA 0.542 4.924 4.340 0.070 0.000 0.278 87 L C -0.449 176.304 176.870 -0.194 0.000 1.023 87 L CA -0.672 54.078 54.840 -0.149 0.000 0.811 87 L CB 1.750 43.680 42.059 -0.216 0.000 1.249 87 L HN 0.521 nan 8.230 nan 0.000 0.431 88 R N 3.679 124.051 120.500 -0.214 0.000 2.288 88 R HA 0.537 4.919 4.340 0.070 0.000 0.326 88 R C -1.220 174.894 176.300 -0.311 0.000 0.959 88 R CA -0.504 55.398 56.100 -0.329 0.000 0.834 88 R CB 1.234 31.379 30.300 -0.258 0.000 1.157 88 R HN 0.473 nan 8.270 nan 0.000 0.470 89 L N 3.471 124.474 121.223 -0.367 0.000 2.265 89 L HA 0.388 4.771 4.340 0.070 0.000 0.289 89 L C 0.255 176.984 176.870 -0.235 0.000 1.033 89 L CA -0.593 54.056 54.840 -0.318 0.000 0.814 89 L CB 1.153 42.978 42.059 -0.388 0.000 1.203 89 L HN 0.394 nan 8.230 nan 0.000 0.423 90 K N 3.644 123.952 120.400 -0.153 0.000 2.322 90 K HA 0.473 4.835 4.320 0.070 0.000 0.283 90 K C -0.483 176.072 176.600 -0.076 0.000 1.042 90 K CA -0.508 55.721 56.287 -0.097 0.000 0.958 90 K CB 1.108 33.571 32.500 -0.061 0.000 0.984 90 K HN 0.481 nan 8.250 nan 0.000 0.473 91 V N 0.678 120.563 119.914 -0.049 0.000 3.103 91 V HA 0.302 4.465 4.120 0.070 0.000 0.318 91 V C 0.638 176.737 176.094 0.008 0.000 1.114 91 V CA -0.552 61.715 62.300 -0.056 0.000 1.020 91 V CB 1.673 33.402 31.823 -0.157 0.000 1.085 91 V HN 0.944 nan 8.190 nan 0.000 0.446 92 D N -0.260 120.142 120.400 0.003 0.000 2.347 92 D HA 0.017 4.699 4.640 0.070 0.000 0.215 92 D C 0.585 176.930 176.300 0.073 0.000 0.976 92 D CA 0.549 54.568 54.000 0.031 0.000 0.884 92 D CB 0.005 40.814 40.800 0.015 0.000 0.915 92 D HN 0.633 nan 8.370 nan 0.000 0.526 93 T N -0.140 114.492 114.554 0.130 0.000 2.863 93 T HA 0.383 4.776 4.350 0.070 0.000 0.285 93 T C -0.733 174.197 174.700 0.383 0.000 1.009 93 T CA -0.747 61.491 62.100 0.231 0.000 0.989 93 T CB 2.096 71.134 68.868 0.284 0.000 1.004 93 T HN 0.005 nan 8.240 nan 0.000 0.455 94 S N 2.458 118.297 115.700 0.232 0.000 2.525 94 S HA 0.271 4.784 4.470 0.070 0.000 0.278 94 S C 0.113 174.648 174.600 -0.109 0.000 1.234 94 S CA -0.770 57.501 58.200 0.118 0.000 1.058 94 S CB 0.212 63.429 63.200 0.029 0.000 0.983 94 S HN 0.625 nan 8.310 nan 0.000 0.495 95 N N 5.212 123.521 118.700 -0.651 0.000 2.438 95 N HA 0.169 4.951 4.740 0.070 0.000 0.267 95 N C -1.345 173.809 175.510 -0.592 0.000 1.222 95 N CA -1.857 50.384 53.050 -1.347 0.000 0.930 95 N CB 1.138 38.418 38.487 -2.011 0.000 1.083 95 N HN 0.444 nan 8.380 nan 0.000 0.476 96 P HA -0.075 nan 4.420 nan 0.000 0.226 96 P C -0.020 177.171 177.300 -0.181 0.000 1.153 96 P CA 1.119 64.100 63.100 -0.199 0.000 0.777 96 P CB 0.323 31.958 31.700 -0.109 0.000 0.794 97 K N -0.449 119.802 120.400 -0.249 0.000 2.410 97 K HA 0.136 4.498 4.320 0.070 0.000 0.200 97 K C 0.230 176.736 176.600 -0.157 0.000 1.023 97 K CA -0.002 56.188 56.287 -0.162 0.000 1.149 97 K CB -0.134 32.287 32.500 -0.131 0.000 0.859 97 K HN 0.041 nan 8.250 nan 0.000 0.514 98 T N 4.721 119.155 114.554 -0.201 0.000 2.831 98 T HA 0.040 4.432 4.350 0.070 0.000 0.291 98 T C -1.786 172.908 174.700 -0.010 0.000 0.981 98 T CA -0.726 61.301 62.100 -0.122 0.000 1.174 98 T CB 0.404 69.209 68.868 -0.105 0.000 0.929 98 T HN 0.192 nan 8.240 nan 0.000 0.532 99 P HA 0.312 nan 4.420 nan 0.000 0.280 99 P C -0.383 177.010 177.300 0.155 0.000 1.272 99 P CA -0.921 62.220 63.100 0.069 0.000 0.819 99 P CB 0.988 32.712 31.700 0.041 0.000 1.122 100 K N 0.815 121.261 120.400 0.076 0.000 2.401 100 K HA 0.148 4.510 4.320 0.070 0.000 0.278 100 K C -0.680 175.982 176.600 0.104 0.000 1.018 100 K CA 0.135 56.446 56.287 0.040 0.000 0.981 100 K CB -0.140 32.354 32.500 -0.011 0.000 0.933 100 K HN 0.558 nan 8.250 nan 0.000 0.477 101 Y N 0.513 120.792 120.300 -0.036 0.000 2.689 101 Y HA 0.494 5.085 4.550 0.067 0.000 0.333 101 Y C -1.786 174.084 175.900 -0.050 0.000 1.208 101 Y CA -1.291 56.797 58.100 -0.020 0.000 1.055 101 Y CB 1.089 39.640 38.460 0.152 0.000 1.304 101 Y HN 0.576 nan 8.280 nan 0.000 0.455 102 K N 1.170 121.649 120.400 0.132 0.000 2.533 102 K HA 0.583 4.945 4.320 0.070 0.000 0.272 102 K C -2.090 174.750 176.600 0.401 0.000 0.985 102 K CA -0.860 55.438 56.287 0.019 0.000 0.876 102 K CB 2.558 35.031 32.500 -0.046 0.000 1.452 102 K HN 0.721 nan 8.250 nan 0.000 0.439 103 F N 1.118 121.165 119.950 0.162 0.000 2.427 103 F HA 0.493 5.058 4.527 0.064 0.000 0.346 103 F C -0.290 175.545 175.800 0.059 0.000 1.120 103 F CA -1.287 56.788 58.000 0.126 0.000 1.033 103 F CB 2.279 41.312 39.000 0.055 0.000 1.126 103 F HN 0.041 nan 8.300 nan 0.000 0.462 104 V N 3.449 123.505 119.914 0.237 0.000 2.876 104 V HA 0.442 4.604 4.120 0.070 0.000 0.312 104 V C -0.564 175.596 176.094 0.111 0.000 1.085 104 V CA -1.039 61.339 62.300 0.130 0.000 0.945 104 V CB 2.403 34.275 31.823 0.081 0.000 1.017 104 V HN 0.676 nan 8.190 nan 0.000 0.428 105 R N 2.674 123.237 120.500 0.105 0.000 2.215 105 R HA 0.536 4.918 4.340 0.070 0.000 0.336 105 R C -0.730 175.697 176.300 0.212 0.000 0.996 105 R CA -0.544 55.653 56.100 0.161 0.000 0.847 105 R CB 0.837 31.181 30.300 0.075 0.000 1.127 105 R HN 0.655 nan 8.270 nan 0.000 0.465 106 I N 2.623 123.351 120.570 0.263 0.000 2.779 106 I HA -0.000 4.212 4.170 0.070 0.000 0.285 106 I C 0.080 176.302 176.117 0.174 0.000 1.134 106 I CA 0.428 61.802 61.300 0.124 0.000 1.398 106 I CB 1.115 39.099 38.000 -0.027 0.000 1.404 106 I HN 0.572 nan 8.210 nan 0.000 0.587 107 Q N 6.229 126.101 119.800 0.120 0.000 2.205 107 Q HA 0.423 4.806 4.340 0.070 0.000 0.249 107 Q C -2.278 173.785 176.000 0.104 0.000 0.948 107 Q CA -1.876 54.009 55.803 0.138 0.000 0.895 107 Q CB 0.811 29.616 28.738 0.113 0.000 1.249 107 Q HN 0.349 nan 8.270 nan 0.000 0.458 108 P HA 0.002 nan 4.420 nan 0.000 0.265 108 P C 0.555 177.873 177.300 0.029 0.000 1.193 108 P CA 1.143 64.276 63.100 0.054 0.000 0.765 108 P CB 0.357 32.072 31.700 0.025 0.000 0.823 109 G N 1.324 110.122 108.800 -0.004 0.000 2.258 109 G HA2 -0.214 3.788 3.960 0.070 0.000 0.233 109 G HA3 -0.214 3.788 3.960 0.070 0.000 0.233 109 G C 0.113 175.011 174.900 -0.003 0.000 1.006 109 G CA -0.357 44.731 45.100 -0.020 0.000 0.620 109 G HN 0.570 nan 8.290 nan 0.000 0.511 110 Q N 1.141 120.959 119.800 0.030 0.000 2.312 110 Q HA 0.552 4.935 4.340 0.070 0.000 0.236 110 Q C 0.537 176.577 176.000 0.066 0.000 0.965 110 Q CA 0.446 56.282 55.803 0.055 0.000 0.894 110 Q CB 1.140 29.919 28.738 0.069 0.000 1.225 110 Q HN 0.528 nan 8.270 nan 0.000 0.478 111 T N -1.461 113.134 114.554 0.069 0.000 2.950 111 T HA 0.810 5.202 4.350 0.070 0.000 0.288 111 T C -0.549 174.246 174.700 0.158 0.000 1.035 111 T CA -0.733 61.356 62.100 -0.018 0.000 1.028 111 T CB 0.829 69.645 68.868 -0.086 0.000 1.109 111 T HN 0.552 nan 8.240 nan 0.000 0.514 112 F N -2.278 117.596 119.950 -0.127 0.000 2.773 112 F HA 0.731 5.300 4.527 0.069 0.000 0.314 112 F C -1.052 174.589 175.800 -0.265 0.000 1.160 112 F CA -1.319 56.592 58.000 -0.150 0.000 0.920 112 F CB 0.881 39.791 39.000 -0.150 0.000 1.323 112 F HN 0.569 nan 8.300 nan 0.000 0.457 113 S N 1.010 116.586 115.700 -0.207 0.000 2.508 113 S HA 0.727 5.239 4.470 0.070 0.000 0.284 113 S C -0.802 173.536 174.600 -0.436 0.000 1.192 113 S CA -0.712 57.196 58.200 -0.487 0.000 1.070 113 S CB 1.722 64.484 63.200 -0.730 0.000 1.004 113 S HN 0.549 nan 8.310 nan 0.000 0.493 114 V N 3.586 123.241 119.914 -0.431 0.000 2.459 114 V HA 0.410 4.572 4.120 0.070 0.000 0.295 114 V C -0.618 175.348 176.094 -0.212 0.000 1.029 114 V CA -0.736 61.409 62.300 -0.258 0.000 0.874 114 V CB 1.535 32.991 31.823 -0.611 0.000 0.985 114 V HN 0.704 nan 8.190 nan 0.000 0.438 115 L N 5.661 126.983 121.223 0.165 0.000 2.283 115 L HA 0.739 5.122 4.340 0.070 0.000 0.281 115 L C 0.548 177.494 176.870 0.126 0.000 1.033 115 L CA -0.091 54.854 54.840 0.174 0.000 0.848 115 L CB 0.651 42.890 42.059 0.300 0.000 1.226 115 L HN 0.734 nan 8.230 nan 0.000 0.429 116 A N 4.530 127.391 122.820 0.068 0.000 2.450 116 A HA 0.515 4.877 4.320 0.070 0.000 0.255 116 A C -0.237 177.400 177.584 0.088 0.000 1.096 116 A CA -0.142 51.973 52.037 0.129 0.000 0.778 116 A CB -0.177 18.938 19.000 0.192 0.000 1.031 116 A HN 0.805 nan 8.150 nan 0.000 0.494 117 C N 1.056 120.303 119.300 -0.087 0.000 2.802 117 C HA 0.777 5.279 4.460 0.070 0.000 0.307 117 C C -1.119 173.565 174.990 -0.511 0.000 1.222 117 C CA -0.603 58.343 59.018 -0.119 0.000 1.580 117 C CB 0.940 28.660 27.740 -0.034 0.000 2.119 117 C HN 0.802 nan 8.230 nan 0.000 0.479 118 Y N 1.246 121.604 120.300 0.097 0.000 2.433 118 Y HA 0.371 4.964 4.550 0.072 0.000 0.337 118 Y C 0.581 176.517 175.900 0.060 0.000 1.026 118 Y CA -0.598 57.552 58.100 0.084 0.000 1.037 118 Y CB 1.050 39.559 38.460 0.082 0.000 1.245 118 Y HN 0.800 nan 8.280 nan 0.000 0.443 119 N N 2.004 120.788 118.700 0.139 0.000 2.721 119 N HA -0.218 4.565 4.740 0.070 0.000 0.249 119 N C 1.031 176.579 175.510 0.063 0.000 1.072 119 N CA 1.548 54.654 53.050 0.093 0.000 0.710 119 N CB -1.014 37.538 38.487 0.108 0.000 0.993 119 N HN 1.278 nan 8.380 nan 0.000 0.547 120 G N -1.273 107.552 108.800 0.041 0.000 2.162 120 G HA2 -0.317 3.685 3.960 0.070 0.000 0.260 120 G HA3 -0.317 3.685 3.960 0.070 0.000 0.260 120 G C -0.030 174.904 174.900 0.058 0.000 0.976 120 G CA 0.741 45.862 45.100 0.034 0.000 0.655 120 G HN 0.886 nan 8.290 nan 0.000 0.533 121 S N 1.038 116.788 115.700 0.083 0.000 2.456 121 S HA 0.663 5.176 4.470 0.070 0.000 0.316 121 S C -2.453 172.219 174.600 0.119 0.000 1.089 121 S CA -1.344 56.915 58.200 0.098 0.000 1.101 121 S CB 1.658 64.923 63.200 0.108 0.000 0.995 121 S HN 0.070 nan 8.310 nan 0.000 0.468 122 P HA 0.120 nan 4.420 nan 0.000 0.267 122 P C 0.051 177.438 177.300 0.146 0.000 1.205 122 P CA 0.026 63.195 63.100 0.116 0.000 0.765 122 P CB 0.904 32.662 31.700 0.097 0.000 0.828 123 S N 1.734 117.548 115.700 0.190 0.000 2.554 123 S HA 0.470 4.982 4.470 0.070 0.000 0.227 123 S C 0.720 175.415 174.600 0.159 0.000 1.050 123 S CA 0.216 58.532 58.200 0.194 0.000 0.927 123 S CB 0.176 63.545 63.200 0.281 0.000 0.859 123 S HN 0.563 nan 8.310 nan 0.000 0.494 124 G N 0.175 109.073 108.800 0.163 0.000 2.601 124 G HA2 0.550 4.552 3.960 0.070 0.000 0.291 124 G HA3 0.550 4.552 3.960 0.070 0.000 0.291 124 G C -2.214 172.759 174.900 0.122 0.000 1.456 124 G CA -0.284 44.903 45.100 0.145 0.000 0.804 124 G HN 0.637 nan 8.290 nan 0.000 0.499 125 V N 0.787 120.767 119.914 0.110 0.000 2.841 125 V HA 0.930 5.092 4.120 0.070 0.000 0.310 125 V C -1.547 174.572 176.094 0.041 0.000 1.090 125 V CA -0.778 61.527 62.300 0.009 0.000 0.930 125 V CB 1.614 33.477 31.823 0.067 0.000 1.014 125 V HN 1.440 nan 8.190 nan 0.000 0.425 126 Y N 2.540 122.781 120.300 -0.099 0.000 2.656 126 Y HA 0.780 5.372 4.550 0.070 0.000 0.334 126 Y C -0.930 174.827 175.900 -0.238 0.000 1.179 126 Y CA -1.277 56.723 58.100 -0.168 0.000 1.050 126 Y CB 1.424 39.770 38.460 -0.190 0.000 1.308 126 Y HN 0.575 nan 8.280 nan 0.000 0.456 127 Q N 0.958 120.690 119.800 -0.112 0.000 2.235 127 Q HA 0.682 5.064 4.340 0.070 0.000 0.250 127 Q C -1.521 174.304 176.000 -0.292 0.000 0.909 127 Q CA -0.083 55.554 55.803 -0.276 0.000 0.910 127 Q CB 1.419 29.983 28.738 -0.290 0.000 1.223 127 Q HN 0.873 nan 8.270 nan 0.000 0.432 128 C N 2.304 121.280 119.300 -0.539 0.000 2.707 128 C HA 0.965 5.467 4.460 0.070 0.000 0.313 128 C C -0.595 173.980 174.990 -0.692 0.000 1.209 128 C CA -0.609 58.040 59.018 -0.615 0.000 1.635 128 C CB 1.525 28.728 27.740 -0.895 0.000 2.206 128 C HN 0.926 nan 8.230 nan 0.000 0.485 129 A N 2.419 124.959 122.820 -0.465 0.000 2.324 129 A HA 0.766 5.129 4.320 0.070 0.000 0.330 129 A C -0.452 176.987 177.584 -0.241 0.000 1.165 129 A CA -0.442 51.399 52.037 -0.327 0.000 0.813 129 A CB 0.749 19.611 19.000 -0.229 0.000 1.197 129 A HN 0.879 nan 8.150 nan 0.000 0.484 130 M N 3.269 122.818 119.600 -0.085 0.000 2.220 130 M HA 0.247 4.769 4.480 0.070 0.000 0.343 130 M C 0.273 176.552 176.300 -0.035 0.000 1.470 130 M CA -0.265 55.039 55.300 0.006 0.000 1.161 130 M CB -0.242 32.385 32.600 0.046 0.000 1.737 130 M HN 0.611 nan 8.290 nan 0.000 0.464 131 R N 5.606 126.085 120.500 -0.034 0.000 2.679 131 R HA 0.213 4.595 4.340 0.070 0.000 0.269 131 R C -1.765 174.475 176.300 -0.100 0.000 1.076 131 R CA -1.847 54.218 56.100 -0.059 0.000 1.160 131 R CB -0.790 29.488 30.300 -0.036 0.000 1.054 131 R HN 0.451 nan 8.270 nan 0.000 0.507 132 P HA -0.137 nan 4.420 nan 0.000 0.217 132 P C 0.533 177.624 177.300 -0.349 0.000 1.148 132 P CA 1.355 64.347 63.100 -0.180 0.000 0.828 132 P CB 0.136 31.777 31.700 -0.099 0.000 0.783 133 N N -1.699 116.886 118.700 -0.191 0.000 2.370 133 N HA -0.109 4.674 4.740 0.070 0.000 0.198 133 N C -0.009 175.534 175.510 0.054 0.000 1.156 133 N CA 0.021 53.004 53.050 -0.112 0.000 0.839 133 N CB -1.302 37.222 38.487 0.061 0.000 0.989 133 N HN 0.254 nan 8.380 nan 0.000 0.468 134 H N -2.078 117.115 119.070 0.205 0.000 3.109 134 H HA -0.147 4.443 4.556 0.057 0.000 0.245 134 H C -0.313 175.246 175.328 0.386 0.000 1.187 134 H CA 1.262 57.489 56.048 0.298 0.000 1.136 134 H CB -2.619 27.358 29.762 0.358 0.000 1.243 134 H HN 0.641 nan 8.280 nan 0.000 0.328 135 T N -1.015 113.735 114.554 0.327 0.000 2.949 135 T HA 0.758 5.150 4.350 0.070 0.000 0.287 135 T C 0.801 175.586 174.700 0.142 0.000 1.034 135 T CA -0.628 61.617 62.100 0.241 0.000 1.018 135 T CB 2.935 71.883 68.868 0.133 0.000 1.135 135 T HN 0.384 nan 8.240 nan 0.000 0.532 136 I N -1.963 118.693 120.570 0.143 0.000 2.740 136 I HA 0.618 4.830 4.170 0.070 0.000 0.303 136 I C -0.790 175.389 176.117 0.104 0.000 1.044 136 I CA -1.453 59.880 61.300 0.054 0.000 1.064 136 I CB 2.265 40.240 38.000 -0.040 0.000 1.249 136 I HN 0.516 nan 8.210 nan 0.000 0.433 137 K N 4.080 124.490 120.400 0.018 0.000 2.231 137 K HA 0.440 4.802 4.320 0.070 0.000 0.255 137 K C 0.208 176.839 176.600 0.052 0.000 1.108 137 K CA -0.289 56.017 56.287 0.033 0.000 0.997 137 K CB 1.164 33.627 32.500 -0.062 0.000 1.549 137 K HN 0.889 nan 8.250 nan 0.000 0.419 138 G N 0.172 109.160 108.800 0.314 0.000 2.606 138 G HA2 0.262 4.264 3.960 0.070 0.000 0.262 138 G HA3 0.262 4.264 3.960 0.070 0.000 0.262 138 G C -0.880 173.856 174.900 -0.274 0.000 1.394 138 G CA -0.466 44.600 45.100 -0.057 0.000 1.044 138 G HN 0.304 nan 8.290 nan 0.000 0.553 139 S N -0.685 114.545 115.700 -0.784 0.000 2.721 139 S HA 0.663 5.175 4.470 0.070 0.000 0.264 139 S C -1.615 172.617 174.600 -0.612 0.000 1.161 139 S CA -0.688 57.202 58.200 -0.517 0.000 1.113 139 S CB -0.254 62.605 63.200 -0.569 0.000 1.079 139 S HN 0.336 nan 8.310 nan 0.000 0.479 140 F N 3.824 123.692 119.950 -0.136 0.000 2.569 140 F HA 0.607 5.175 4.527 0.068 0.000 0.312 140 F C -0.166 175.734 175.800 0.168 0.000 1.109 140 F CA -0.882 57.099 58.000 -0.033 0.000 0.919 140 F CB 1.726 40.506 39.000 -0.367 0.000 1.211 140 F HN 0.289 nan 8.300 nan 0.000 0.446 141 L N 0.975 122.512 121.223 0.523 0.000 2.260 141 L HA 0.479 4.861 4.340 0.070 0.000 0.265 141 L C -0.211 176.917 176.870 0.430 0.000 1.015 141 L CA -1.237 53.833 54.840 0.384 0.000 0.826 141 L CB 1.395 43.588 42.059 0.222 0.000 1.373 141 L HN 0.546 nan 8.230 nan 0.000 0.450 142 N N 0.221 119.095 118.700 0.291 0.000 2.356 142 N HA 0.135 4.917 4.740 0.070 0.000 0.252 142 N C 0.747 176.466 175.510 0.348 0.000 1.241 142 N CA 1.053 54.253 53.050 0.250 0.000 0.861 142 N CB 0.313 38.899 38.487 0.165 0.000 1.075 142 N HN 0.906 nan 8.380 nan 0.000 0.461 143 G N 0.154 109.113 108.800 0.265 0.000 2.195 143 G HA2 -0.336 3.666 3.960 0.070 0.000 0.246 143 G HA3 -0.336 3.666 3.960 0.070 0.000 0.246 143 G C 0.818 175.755 174.900 0.063 0.000 0.984 143 G CA 0.418 45.663 45.100 0.242 0.000 0.633 143 G HN 0.677 nan 8.290 nan 0.000 0.525 144 S N -0.986 114.736 115.700 0.036 0.000 2.593 144 S HA 0.315 4.827 4.470 0.070 0.000 0.217 144 S C 1.258 175.819 174.600 -0.065 0.000 0.966 144 S CA 0.570 58.636 58.200 -0.224 0.000 0.914 144 S CB -0.190 63.047 63.200 0.062 0.000 0.776 144 S HN 0.769 nan 8.310 nan 0.000 0.523 145 C N 2.017 121.301 119.300 -0.027 0.000 2.679 145 C HA 0.591 5.093 4.460 0.070 0.000 0.417 145 C C 1.969 176.844 174.990 -0.190 0.000 1.302 145 C CA 0.668 59.608 59.018 -0.130 0.000 1.973 145 C CB -0.308 27.361 27.740 -0.117 0.000 2.715 145 C HN 0.900 nan 8.230 nan 0.000 0.628 146 G N 2.343 110.983 108.800 -0.267 0.000 2.241 146 G HA2 -0.224 3.778 3.960 0.070 0.000 0.244 146 G HA3 -0.224 3.778 3.960 0.070 0.000 0.244 146 G C 0.308 175.139 174.900 -0.115 0.000 0.998 146 G CA 0.257 45.218 45.100 -0.232 0.000 0.621 146 G HN 0.781 nan 8.290 nan 0.000 0.519 147 S N 0.179 115.856 115.700 -0.039 0.000 2.563 147 S HA 0.470 4.982 4.470 0.070 0.000 0.284 147 S C 0.669 175.366 174.600 0.162 0.000 1.331 147 S CA 0.332 58.584 58.200 0.085 0.000 1.047 147 S CB 1.593 64.916 63.200 0.205 0.000 0.859 147 S HN 1.613 nan 8.310 nan 0.000 0.514 148 V N 0.092 120.148 119.914 0.236 0.000 3.046 148 V HA 1.031 5.194 4.120 0.070 0.000 0.316 148 V C 0.298 176.705 176.094 0.523 0.000 1.104 148 V CA -0.885 61.612 62.300 0.328 0.000 1.006 148 V CB 1.586 33.564 31.823 0.257 0.000 1.058 148 V HN 0.846 nan 8.190 nan 0.000 0.440 149 G N 1.293 110.412 108.800 0.531 0.000 2.432 149 G HA2 0.879 4.881 3.960 0.070 0.000 0.331 149 G HA3 0.879 4.881 3.960 0.070 0.000 0.331 149 G C -1.271 173.857 174.900 0.379 0.000 1.170 149 G CA -0.646 44.723 45.100 0.448 0.000 0.943 149 G HN 1.565 nan 8.290 nan 0.000 0.483 150 F N -1.118 118.928 119.950 0.161 0.000 2.773 150 F HA 0.625 5.194 4.527 0.069 0.000 0.314 150 F C -1.176 174.630 175.800 0.010 0.000 1.160 150 F CA -1.545 56.441 58.000 -0.024 0.000 0.920 150 F CB 1.325 40.203 39.000 -0.202 0.000 1.323 150 F HN 0.366 nan 8.300 nan 0.000 0.457 151 N N 0.739 119.408 118.700 -0.051 0.000 2.262 151 N HA 0.686 5.468 4.740 0.070 0.000 0.295 151 N C -1.741 173.439 175.510 -0.550 0.000 1.161 151 N CA -0.527 52.311 53.050 -0.353 0.000 0.767 151 N CB 3.004 41.363 38.487 -0.214 0.000 1.499 151 N HN 0.632 nan 8.380 nan 0.000 0.476 152 I N 0.697 120.503 120.570 -1.273 0.000 2.498 152 I HA 0.220 4.433 4.170 0.070 0.000 0.290 152 I C -0.941 174.791 176.117 -0.642 0.000 1.032 152 I CA -0.625 60.236 61.300 -0.731 0.000 1.073 152 I CB 2.085 39.805 38.000 -0.468 0.000 1.251 152 I HN 0.384 nan 8.210 nan 0.000 0.426 153 D N 5.711 125.884 120.400 -0.378 0.000 2.505 153 D HA 0.467 5.149 4.640 0.070 0.000 0.250 153 D C -0.229 175.865 176.300 -0.343 0.000 1.164 153 D CA 0.172 53.908 54.000 -0.441 0.000 0.870 153 D CB 0.750 41.293 40.800 -0.428 0.000 1.160 153 D HN 0.507 nan 8.370 nan 0.000 0.549 154 Y N 1.547 121.857 120.300 0.017 0.000 2.877 154 Y HA -0.371 4.222 4.550 0.071 0.000 0.467 154 Y C 0.610 176.508 175.900 -0.003 0.000 1.186 154 Y CA 0.682 58.793 58.100 0.018 0.000 2.562 154 Y CB -0.925 37.540 38.460 0.008 0.000 1.217 154 Y HN 0.414 nan 8.280 nan 0.000 0.628 155 D N 0.074 120.580 120.400 0.178 0.000 2.593 155 D HA 0.235 4.917 4.640 0.070 0.000 0.241 155 D C -1.100 175.212 176.300 0.020 0.000 1.257 155 D CA 0.227 54.267 54.000 0.066 0.000 0.828 155 D CB 0.387 41.222 40.800 0.059 0.000 1.049 155 D HN 0.359 nan 8.370 nan 0.000 0.490 156 C N 1.164 120.466 119.300 0.004 0.000 2.281 156 C HA 0.522 5.024 4.460 0.070 0.000 0.325 156 C C 0.097 175.016 174.990 -0.118 0.000 1.282 156 C CA -0.405 58.592 59.018 -0.035 0.000 1.640 156 C CB -0.123 27.611 27.740 -0.011 0.000 2.288 156 C HN -0.018 nan 8.230 nan 0.000 0.507 157 V N 6.979 126.809 119.914 -0.139 0.000 2.385 157 V HA 0.286 4.448 4.120 0.070 0.000 0.269 157 V C 0.499 176.417 176.094 -0.294 0.000 1.043 157 V CA 0.206 62.318 62.300 -0.315 0.000 0.906 157 V CB 1.352 32.838 31.823 -0.561 0.000 0.995 157 V HN 0.961 nan 8.190 nan 0.000 0.467 158 S N 5.977 121.533 115.700 -0.241 0.000 2.415 158 S HA 0.528 5.040 4.470 0.070 0.000 0.313 158 S C -0.341 174.212 174.600 -0.077 0.000 1.067 158 S CA -0.331 57.816 58.200 -0.089 0.000 1.099 158 S CB -0.151 63.009 63.200 -0.067 0.000 0.991 158 S HN 0.446 nan 8.310 nan 0.000 0.491 159 F N 1.813 121.886 119.950 0.205 0.000 2.443 159 F HA 0.221 4.788 4.527 0.067 0.000 0.353 159 F C 1.550 177.368 175.800 0.031 0.000 1.101 159 F CA -0.772 57.307 58.000 0.133 0.000 1.226 159 F CB 0.515 39.562 39.000 0.078 0.000 1.140 159 F HN 0.704 nan 8.300 nan 0.000 0.557 160 C N 1.391 120.767 119.300 0.126 0.000 3.785 160 C HA 0.451 4.953 4.460 0.070 0.000 0.312 160 C C -0.578 174.426 174.990 0.023 0.000 1.566 160 C CA -0.755 58.267 59.018 0.008 0.000 1.837 160 C CB -1.273 26.395 27.740 -0.119 0.000 2.826 160 C HN 0.734 nan 8.230 nan 0.000 0.667 161 Y N 0.974 121.181 120.300 -0.156 0.000 2.552 161 Y HA 0.682 5.271 4.550 0.064 0.000 0.337 161 Y C -1.242 174.650 175.900 -0.012 0.000 1.094 161 Y CA -1.049 57.000 58.100 -0.086 0.000 1.028 161 Y CB 1.551 39.822 38.460 -0.315 0.000 1.321 161 Y HN 0.283 nan 8.280 nan 0.000 0.456 162 M N 5.319 124.566 119.600 -0.588 0.000 2.327 162 M HA 0.367 4.889 4.480 0.070 0.000 0.298 162 M C -2.025 173.843 176.300 -0.721 0.000 1.065 162 M CA -0.760 54.272 55.300 -0.447 0.000 0.916 162 M CB 1.276 33.675 32.600 -0.335 0.000 1.630 162 M HN 0.935 nan 8.290 nan 0.000 0.442 163 H N 2.920 121.683 119.070 -0.511 0.000 2.646 163 H HA 0.354 4.951 4.556 0.068 0.000 0.325 163 H C -0.318 174.842 175.328 -0.280 0.000 1.075 163 H CA 0.828 56.629 56.048 -0.411 0.000 1.421 163 H CB 0.605 30.104 29.762 -0.437 0.000 1.461 163 H HN 0.739 nan 8.280 nan 0.000 0.525 164 H N 4.159 122.717 119.070 -0.853 0.000 3.067 164 H HA 0.169 4.768 4.556 0.071 0.000 0.241 164 H C 0.149 175.247 175.328 -0.384 0.000 0.961 164 H CA 0.473 56.278 56.048 -0.404 0.000 1.123 164 H CB 0.931 30.648 29.762 -0.074 0.000 1.448 164 H HN 0.594 nan 8.280 nan 0.000 0.457 165 M N -0.314 119.094 119.600 -0.320 0.000 2.833 165 M HA 0.436 4.958 4.480 0.070 0.000 0.270 165 M C -1.903 174.508 176.300 0.184 0.000 1.209 165 M CA -0.826 54.452 55.300 -0.037 0.000 0.826 165 M CB 3.508 36.135 32.600 0.045 0.000 1.657 165 M HN -0.119 nan 8.290 nan 0.000 0.492 166 E N 0.983 121.292 120.200 0.181 0.000 2.227 166 E HA 0.774 5.166 4.350 0.070 0.000 0.268 166 E C -1.910 174.695 176.600 0.008 0.000 0.907 166 E CA -0.767 55.740 56.400 0.179 0.000 0.786 166 E CB 2.412 32.259 29.700 0.244 0.000 1.191 166 E HN 0.702 nan 8.360 nan 0.000 0.411 167 L N 4.299 125.473 121.223 -0.082 0.000 2.365 167 L HA 0.395 4.777 4.340 0.070 0.000 0.267 167 L C -1.704 175.134 176.870 -0.054 0.000 1.033 167 L CA -2.139 52.648 54.840 -0.087 0.000 0.802 167 L CB 1.075 43.045 42.059 -0.147 0.000 1.267 167 L HN 0.547 nan 8.230 nan 0.000 0.457 168 P HA -0.169 nan 4.420 nan 0.000 0.217 168 P C 1.103 178.391 177.300 -0.020 0.000 1.148 168 P CA 1.320 64.413 63.100 -0.012 0.000 0.834 168 P CB -0.055 31.646 31.700 0.002 0.000 0.783 169 T N -5.381 109.154 114.554 -0.032 0.000 3.160 169 T HA 0.294 4.687 4.350 0.070 0.000 0.257 169 T C 1.502 176.164 174.700 -0.063 0.000 1.147 169 T CA 0.460 62.539 62.100 -0.036 0.000 1.064 169 T CB -0.880 67.972 68.868 -0.027 0.000 0.949 169 T HN 0.270 nan 8.240 nan 0.000 0.526 170 G N 0.744 109.490 108.800 -0.089 0.000 2.176 170 G HA2 -0.237 3.765 3.960 0.070 0.000 0.253 170 G HA3 -0.237 3.765 3.960 0.070 0.000 0.253 170 G C 0.172 174.880 174.900 -0.319 0.000 0.979 170 G CA 0.108 45.132 45.100 -0.127 0.000 0.641 170 G HN 1.318 nan 8.290 nan 0.000 0.530 171 V N -2.641 117.083 119.914 -0.316 0.000 3.234 171 V HA 0.931 5.093 4.120 0.070 0.000 0.317 171 V C 0.237 176.016 176.094 -0.524 0.000 1.081 171 V CA -1.139 60.928 62.300 -0.389 0.000 1.037 171 V CB 1.370 33.111 31.823 -0.136 0.000 1.148 171 V HN 0.342 nan 8.190 nan 0.000 0.453 172 H N 0.072 119.234 119.070 0.154 0.000 2.679 172 H HA 0.898 5.495 4.556 0.069 0.000 0.367 172 H C -0.127 175.362 175.328 0.269 0.000 1.162 172 H CA 0.125 56.342 56.048 0.282 0.000 1.181 172 H CB 1.956 31.986 29.762 0.447 0.000 1.693 172 H HN 1.175 nan 8.280 nan 0.000 0.538 173 A N 1.203 124.282 122.820 0.433 0.000 2.498 173 A HA 0.861 5.223 4.320 0.070 0.000 0.298 173 A C -0.352 177.524 177.584 0.487 0.000 1.075 173 A CA 0.000 52.282 52.037 0.408 0.000 0.714 173 A CB 1.701 20.698 19.000 -0.006 0.000 1.299 173 A HN 0.891 nan 8.150 nan 0.000 0.407 174 G N -0.766 108.287 108.800 0.422 0.000 2.570 174 G HA2 0.747 4.749 3.960 0.070 0.000 0.310 174 G HA3 0.747 4.749 3.960 0.070 0.000 0.310 174 G C -0.490 174.050 174.900 -0.600 0.000 1.266 174 G CA 0.423 45.345 45.100 -0.297 0.000 0.825 174 G HN 1.673 nan 8.290 nan 0.000 0.483 175 T N -1.747 112.337 114.554 -0.783 0.000 2.907 175 T HA 0.664 5.056 4.350 0.070 0.000 0.290 175 T C -0.462 174.002 174.700 -0.393 0.000 1.066 175 T CA 0.011 61.689 62.100 -0.703 0.000 1.012 175 T CB 1.972 70.326 68.868 -0.857 0.000 1.184 175 T HN 0.809 nan 8.240 nan 0.000 0.522 176 D N 0.316 120.409 120.400 -0.512 0.000 2.447 176 D HA 0.156 4.838 4.640 0.070 0.000 0.265 176 D C 0.987 177.064 176.300 -0.371 0.000 1.250 176 D CA -1.019 52.789 54.000 -0.320 0.000 1.046 176 D CB 0.135 40.716 40.800 -0.364 0.000 1.095 176 D HN 0.292 nan 8.370 nan 0.000 0.555 177 L N -0.489 120.456 121.223 -0.462 0.000 2.627 177 L HA 0.100 4.483 4.340 0.070 0.000 0.233 177 L C 1.084 177.592 176.870 -0.604 0.000 1.144 177 L CA 0.869 55.220 54.840 -0.814 0.000 0.892 177 L CB -1.105 39.937 42.059 -1.696 0.000 1.039 177 L HN 0.514 nan 8.230 nan 0.000 0.442 178 E N -0.751 119.266 120.200 -0.306 0.000 2.481 178 E HA 0.168 4.561 4.350 0.070 0.000 0.198 178 E C 1.258 177.773 176.600 -0.142 0.000 1.027 178 E CA 0.421 56.744 56.400 -0.129 0.000 0.900 178 E CB 0.511 30.173 29.700 -0.062 0.000 0.993 178 E HN 0.446 nan 8.360 nan 0.000 0.482 179 G N 2.888 111.555 108.800 -0.222 0.000 2.159 179 G HA2 -0.328 3.675 3.960 0.070 0.000 0.256 179 G HA3 -0.328 3.675 3.960 0.070 0.000 0.256 179 G C 0.243 174.987 174.900 -0.259 0.000 0.977 179 G CA 0.548 45.516 45.100 -0.221 0.000 0.652 179 G HN 0.217 nan 8.290 nan 0.000 0.531 180 K N 0.231 120.465 120.400 -0.277 0.000 2.227 180 K HA 0.604 4.966 4.320 0.070 0.000 0.280 180 K C -0.019 176.371 176.600 -0.349 0.000 1.041 180 K CA -0.933 55.215 56.287 -0.231 0.000 0.905 180 K CB 0.275 32.657 32.500 -0.197 0.000 1.068 180 K HN -0.059 nan 8.250 nan 0.000 0.470 181 F N 3.111 122.903 119.950 -0.262 0.000 2.506 181 F HA 0.061 4.628 4.527 0.066 0.000 0.351 181 F C 0.166 175.847 175.800 -0.198 0.000 1.136 181 F CA 0.371 58.251 58.000 -0.200 0.000 1.298 181 F CB 0.375 39.333 39.000 -0.070 0.000 1.145 181 F HN 0.449 nan 8.300 nan 0.000 0.593 182 Y N 1.753 122.197 120.300 0.239 0.000 2.316 182 Y HA 0.472 5.050 4.550 0.047 0.000 0.331 182 Y C 0.746 176.812 175.900 0.277 0.000 1.083 182 Y CA 0.116 58.350 58.100 0.222 0.000 1.206 182 Y CB 0.689 39.346 38.460 0.330 0.000 1.195 182 Y HN 0.819 nan 8.280 nan 0.000 0.497 183 G N 4.272 113.061 108.800 -0.019 0.000 2.756 183 G HA2 -0.162 3.840 3.960 0.070 0.000 0.678 183 G HA3 -0.162 3.840 3.960 0.070 0.000 0.678 183 G C -2.381 172.283 174.900 -0.395 0.000 1.349 183 G CA -0.779 44.156 45.100 -0.275 0.000 0.847 183 G HN 0.505 nan 8.290 nan 0.000 0.548 184 P HA 0.273 nan 4.420 nan 0.000 0.255 184 P C 0.134 177.077 177.300 -0.595 0.000 1.357 184 P CA 0.004 62.770 63.100 -0.556 0.000 0.839 184 P CB -0.196 31.226 31.700 -0.463 0.000 1.356 185 F N 1.186 121.000 119.950 -0.227 0.000 2.380 185 F HA 0.284 4.852 4.527 0.069 0.000 0.325 185 F C 1.261 176.530 175.800 -0.885 0.000 1.136 185 F CA -0.927 56.790 58.000 -0.471 0.000 1.171 185 F CB 0.360 39.100 39.000 -0.434 0.000 1.230 185 F HN -0.234 nan 8.300 nan 0.000 0.554 186 V N -1.488 118.113 119.914 -0.522 0.000 2.876 186 V HA 0.488 4.650 4.120 0.070 0.000 0.312 186 V C -0.927 174.954 176.094 -0.356 0.000 1.085 186 V CA -1.193 60.806 62.300 -0.501 0.000 0.945 186 V CB 1.915 33.632 31.823 -0.176 0.000 1.017 186 V HN 0.706 nan 8.190 nan 0.000 0.428 187 D N 2.078 122.409 120.400 -0.114 0.000 2.713 187 D HA 0.358 5.040 4.640 0.070 0.000 0.229 187 D C 0.067 176.483 176.300 0.194 0.000 1.136 187 D CA -0.027 54.063 54.000 0.149 0.000 1.010 187 D CB -0.129 40.894 40.800 0.372 0.000 1.084 187 D HN 0.669 nan 8.370 nan 0.000 0.495 188 R N 0.087 120.632 120.500 0.075 0.000 2.680 188 R HA 0.230 4.612 4.340 0.070 0.000 0.269 188 R C -0.185 176.121 176.300 0.010 0.000 1.026 188 R CA -0.666 55.469 56.100 0.059 0.000 0.889 188 R CB 1.634 31.962 30.300 0.046 0.000 1.241 188 R HN 0.082 nan 8.270 nan 0.000 0.463 189 Q N 0.775 120.574 119.800 -0.002 0.000 2.412 189 Q HA 0.076 4.458 4.340 0.070 0.000 0.298 189 Q C -0.100 175.898 176.000 -0.004 0.000 0.938 189 Q CA 0.076 55.874 55.803 -0.008 0.000 0.968 189 Q CB 0.928 29.658 28.738 -0.014 0.000 1.187 189 Q HN 0.355 nan 8.270 nan 0.000 0.421 190 T N -0.335 114.218 114.554 -0.001 0.000 2.922 190 T HA 0.487 4.879 4.350 0.070 0.000 0.285 190 T C -0.039 174.665 174.700 0.007 0.000 1.005 190 T CA -0.538 61.562 62.100 0.000 0.000 1.061 190 T CB 0.914 69.781 68.868 -0.002 0.000 1.007 190 T HN 0.360 nan 8.240 nan 0.000 0.502 191 A N 3.803 126.628 122.820 0.009 0.000 2.546 191 A HA 0.418 4.780 4.320 0.070 0.000 0.243 191 A C 0.121 177.724 177.584 0.031 0.000 1.063 191 A CA 0.232 52.279 52.037 0.018 0.000 0.757 191 A CB -0.111 18.898 19.000 0.015 0.000 0.991 191 A HN 0.865 nan 8.150 nan 0.000 0.503 192 Q N -0.125 119.704 119.800 0.049 0.000 2.418 192 Q HA 0.695 5.077 4.340 0.070 0.000 0.282 192 Q C -0.961 175.104 176.000 0.109 0.000 1.044 192 Q CA -0.637 55.224 55.803 0.097 0.000 0.813 192 Q CB 2.596 31.422 28.738 0.148 0.000 1.428 192 Q HN 1.110 nan 8.270 nan 0.000 0.402 193 A N 0.579 123.498 122.820 0.166 0.000 2.515 193 A HA 0.852 5.214 4.320 0.070 0.000 0.298 193 A C -1.257 176.498 177.584 0.285 0.000 1.059 193 A CA -0.476 51.654 52.037 0.155 0.000 0.698 193 A CB 1.500 20.555 19.000 0.092 0.000 1.289 193 A HN 0.728 nan 8.150 nan 0.000 0.404 194 A N 0.945 123.913 122.820 0.246 0.000 2.477 194 A HA 0.570 4.932 4.320 0.070 0.000 0.246 194 A C 0.941 178.651 177.584 0.209 0.000 1.078 194 A CA 0.467 52.704 52.037 0.334 0.000 0.770 194 A CB -0.163 18.948 19.000 0.185 0.000 1.011 194 A HN 1.964 nan 8.150 nan 0.000 0.494 195 G N 0.740 109.659 108.800 0.198 0.000 2.653 195 G HA2 0.445 4.447 3.960 0.070 0.000 0.265 195 G HA3 0.445 4.447 3.960 0.070 0.000 0.265 195 G C 0.515 175.465 174.900 0.084 0.000 1.237 195 G CA 0.283 45.447 45.100 0.107 0.000 0.946 195 G HN 1.258 nan 8.290 nan 0.000 0.522 196 T N -1.408 113.178 114.554 0.053 0.000 2.940 196 T HA 0.299 4.691 4.350 0.070 0.000 0.309 196 T C -0.227 174.490 174.700 0.028 0.000 1.056 196 T CA -0.266 61.856 62.100 0.036 0.000 1.137 196 T CB 1.459 70.343 68.868 0.027 0.000 0.976 196 T HN 0.429 nan 8.240 nan 0.000 0.547 197 D N 0.108 120.517 120.400 0.015 0.000 2.442 197 D HA 0.653 5.335 4.640 0.070 0.000 0.254 197 D C -0.444 175.847 176.300 -0.015 0.000 1.069 197 D CA -0.344 53.653 54.000 -0.006 0.000 1.017 197 D CB 1.805 42.597 40.800 -0.014 0.000 1.172 197 D HN 0.740 nan 8.370 nan 0.000 0.561 198 T N -0.333 114.198 114.554 -0.039 0.000 2.883 198 T HA 0.422 4.814 4.350 0.070 0.000 0.301 198 T C -0.727 173.902 174.700 -0.119 0.000 1.158 198 T CA -0.702 61.369 62.100 -0.047 0.000 1.007 198 T CB 1.538 70.395 68.868 -0.018 0.000 1.186 198 T HN 0.225 nan 8.240 nan 0.000 0.499 199 T N 1.883 116.308 114.554 -0.215 0.000 2.897 199 T HA 0.402 4.794 4.350 0.070 0.000 0.294 199 T C 0.490 174.972 174.700 -0.364 0.000 1.004 199 T CA -0.327 61.524 62.100 -0.414 0.000 1.106 199 T CB 0.037 68.358 68.868 -0.910 0.000 0.949 199 T HN 0.375 nan 8.240 nan 0.000 0.520 200 I N 3.809 124.212 120.570 -0.277 0.000 2.293 200 I HA 0.060 4.272 4.170 0.070 0.000 0.299 200 I C 1.753 177.790 176.117 -0.133 0.000 1.153 200 I CA -0.206 60.997 61.300 -0.161 0.000 1.302 200 I CB 0.104 38.029 38.000 -0.124 0.000 1.460 200 I HN 0.739 nan 8.210 nan 0.000 0.552 201 T N 4.694 119.223 114.554 -0.041 0.000 2.665 201 T HA -0.237 4.156 4.350 0.070 0.000 0.268 201 T C 1.844 176.596 174.700 0.087 0.000 1.035 201 T CA 1.516 63.706 62.100 0.150 0.000 1.151 201 T CB -0.125 68.953 68.868 0.348 0.000 0.862 201 T HN 0.522 nan 8.240 nan 0.000 0.438 202 L N 1.794 122.995 121.223 -0.036 0.000 2.079 202 L HA -0.080 4.302 4.340 0.070 0.000 0.210 202 L C 1.850 178.730 176.870 0.017 0.000 1.081 202 L CA 1.746 56.536 54.840 -0.083 0.000 0.752 202 L CB -0.775 41.076 42.059 -0.345 0.000 0.896 202 L HN 0.099 nan 8.230 nan 0.000 0.433 203 N N -0.812 117.896 118.700 0.013 0.000 2.171 203 N HA -0.102 4.680 4.740 0.070 0.000 0.184 203 N C 1.888 177.481 175.510 0.139 0.000 1.021 203 N CA 1.555 54.654 53.050 0.082 0.000 0.854 203 N CB -0.530 37.978 38.487 0.034 0.000 0.994 203 N HN 0.258 nan 8.380 nan 0.000 0.426 204 V N 1.645 121.615 119.914 0.093 0.000 2.287 204 V HA -0.191 3.971 4.120 0.070 0.000 0.248 204 V C 2.334 178.564 176.094 0.227 0.000 1.053 204 V CA 1.271 63.664 62.300 0.156 0.000 1.027 204 V CB -0.621 31.315 31.823 0.188 0.000 0.646 204 V HN 0.233 nan 8.190 nan 0.000 0.447 205 L N 0.127 121.446 121.223 0.161 0.000 2.012 205 L HA -0.199 4.183 4.340 0.070 0.000 0.210 205 L C 2.775 179.769 176.870 0.206 0.000 1.073 205 L CA 1.708 56.617 54.840 0.116 0.000 0.748 205 L CB -0.898 41.227 42.059 0.110 0.000 0.891 205 L HN 0.366 nan 8.230 nan 0.000 0.431 206 A N -0.578 122.393 122.820 0.252 0.000 1.917 206 A HA -0.296 4.067 4.320 0.070 0.000 0.219 206 A C 2.028 179.745 177.584 0.222 0.000 1.182 206 A CA 1.938 54.140 52.037 0.274 0.000 0.633 206 A CB -1.141 17.992 19.000 0.222 0.000 0.819 206 A HN 0.682 nan 8.150 nan 0.000 0.448 207 W N 0.424 121.705 121.300 -0.031 0.000 2.436 207 W HA -0.037 4.665 4.660 0.070 0.000 0.284 207 W C 1.612 177.959 176.519 -0.287 0.000 1.225 207 W CA 1.467 58.692 57.345 -0.201 0.000 1.271 207 W CB -0.174 29.238 29.460 -0.080 0.000 1.114 207 W HN 0.239 nan 8.180 nan 0.000 0.559 208 L N -0.517 120.611 121.223 -0.158 0.000 2.093 208 L HA -0.237 4.145 4.340 0.070 0.000 0.208 208 L C 2.261 178.913 176.870 -0.363 0.000 1.085 208 L CA 1.174 55.697 54.840 -0.527 0.000 0.755 208 L CB -1.108 40.672 42.059 -0.465 0.000 0.904 208 L HN -0.023 nan 8.230 nan 0.000 0.435 209 Y N 0.077 120.288 120.300 -0.150 0.000 2.181 209 Y HA -0.236 4.356 4.550 0.070 0.000 0.288 209 Y C 2.653 178.426 175.900 -0.211 0.000 1.146 209 Y CA 1.137 59.164 58.100 -0.122 0.000 1.164 209 Y CB -0.730 37.686 38.460 -0.074 0.000 0.982 209 Y HN 0.126 nan 8.280 nan 0.000 0.515 210 A N 0.022 122.721 122.820 -0.202 0.000 1.908 210 A HA -0.191 4.171 4.320 0.070 0.000 0.218 210 A C 2.471 179.770 177.584 -0.475 0.000 1.181 210 A CA 1.998 53.763 52.037 -0.453 0.000 0.627 210 A CB -1.281 17.108 19.000 -1.019 0.000 0.818 210 A HN 0.409 nan 8.150 nan 0.000 0.445 211 A N -0.696 121.786 122.820 -0.563 0.000 1.933 211 A HA 0.007 4.369 4.320 0.070 0.000 0.218 211 A C 2.217 179.713 177.584 -0.147 0.000 1.175 211 A CA 1.821 53.615 52.037 -0.405 0.000 0.628 211 A CB -0.819 17.869 19.000 -0.520 0.000 0.814 211 A HN 0.407 nan 8.150 nan 0.000 0.444 212 V N 0.023 119.885 119.914 -0.086 0.000 2.379 212 V HA -0.224 3.938 4.120 0.070 0.000 0.245 212 V C 2.379 178.442 176.094 -0.051 0.000 1.044 212 V CA 1.790 64.041 62.300 -0.081 0.000 1.036 212 V CB -0.652 31.129 31.823 -0.069 0.000 0.664 212 V HN 0.566 nan 8.190 nan 0.000 0.453 213 I N 0.581 121.129 120.570 -0.036 0.000 2.264 213 I HA -0.282 3.930 4.170 0.070 0.000 0.248 213 I C 2.015 178.150 176.117 0.030 0.000 1.111 213 I CA 1.829 63.127 61.300 -0.004 0.000 1.382 213 I CB -0.457 37.528 38.000 -0.025 0.000 1.060 213 I HN 0.417 nan 8.210 nan 0.000 0.418 214 N N 0.146 118.840 118.700 -0.011 0.000 2.521 214 N HA 0.010 4.792 4.740 0.070 0.000 0.188 214 N C 1.108 176.725 175.510 0.178 0.000 1.146 214 N CA 0.647 53.731 53.050 0.057 0.000 0.893 214 N CB 0.455 38.930 38.487 -0.020 0.000 0.975 214 N HN 0.526 nan 8.380 nan 0.000 0.451 215 G N 0.873 109.726 108.800 0.088 0.000 2.192 215 G HA2 -0.180 3.822 3.960 0.070 0.000 0.193 215 G HA3 -0.180 3.822 3.960 0.070 0.000 0.193 215 G C -0.596 174.224 174.900 -0.133 0.000 0.999 215 G CA -0.491 44.587 45.100 -0.038 0.000 0.659 215 G HN 0.283 nan 8.290 nan 0.000 0.503 216 D N -0.120 120.228 120.400 -0.087 0.000 2.278 216 D HA 0.692 5.375 4.640 0.070 0.000 0.245 216 D C 1.089 177.208 176.300 -0.301 0.000 1.052 216 D CA -0.618 53.329 54.000 -0.088 0.000 0.834 216 D CB 0.850 41.690 40.800 0.068 0.000 1.194 216 D HN 0.230 nan 8.370 nan 0.000 0.481 217 R N 2.789 123.041 120.500 -0.413 0.000 2.566 217 R HA 0.117 4.499 4.340 0.070 0.000 0.388 217 R C 1.459 177.282 176.300 -0.795 0.000 0.989 217 R CA -0.384 55.279 56.100 -0.729 0.000 1.164 217 R CB 0.427 30.473 30.300 -0.424 0.000 1.459 217 R HN 0.598 nan 8.270 nan 0.000 0.553 218 W N 1.258 122.219 121.300 -0.564 0.000 2.364 218 W HA -0.194 4.510 4.660 0.072 0.000 0.281 218 W C 0.506 176.855 176.519 -0.283 0.000 1.219 218 W CA 0.794 57.949 57.345 -0.318 0.000 1.220 218 W CB -0.592 28.801 29.460 -0.112 0.000 1.127 218 W HN 0.050 nan 8.180 nan 0.000 0.556 219 F N 0.439 119.855 119.950 -0.890 0.000 2.797 219 F HA 0.409 4.979 4.527 0.071 0.000 0.302 219 F C 1.017 176.574 175.800 -0.406 0.000 1.130 219 F CA -0.958 56.488 58.000 -0.923 0.000 1.387 219 F CB -1.402 36.715 39.000 -1.472 0.000 1.107 219 F HN -0.331 nan 8.300 nan 0.000 0.577 220 L N 2.044 122.902 121.223 -0.609 0.000 2.476 220 L HA 0.223 4.605 4.340 0.070 0.000 0.255 220 L C -0.189 176.594 176.870 -0.145 0.000 1.218 220 L CA -0.498 54.156 54.840 -0.311 0.000 0.819 220 L CB 0.444 42.281 42.059 -0.370 0.000 1.119 220 L HN 0.374 nan 8.230 nan 0.000 0.485 221 N N -0.998 117.650 118.700 -0.086 0.000 3.039 221 N HA 0.263 5.045 4.740 0.070 0.000 0.257 221 N C -0.437 174.977 175.510 -0.159 0.000 1.497 221 N CA -1.129 51.878 53.050 -0.072 0.000 0.861 221 N CB 0.756 39.297 38.487 0.091 0.000 1.479 221 N HN 0.461 nan 8.380 nan 0.000 0.547 222 R N -0.840 119.436 120.500 -0.374 0.000 2.320 222 R HA 0.347 4.730 4.340 0.070 0.000 0.211 222 R C -0.597 175.427 176.300 -0.461 0.000 0.931 222 R CA -0.118 55.719 56.100 -0.439 0.000 1.071 222 R CB -0.567 29.415 30.300 -0.531 0.000 1.025 222 R HN 0.323 nan 8.270 nan 0.000 0.495 223 F N -0.030 119.915 119.950 -0.010 0.000 2.411 223 F HA 0.443 5.012 4.527 0.070 0.000 0.324 223 F C 0.924 176.727 175.800 0.004 0.000 1.086 223 F CA -0.717 57.284 58.000 0.001 0.000 1.028 223 F CB 1.667 40.673 39.000 0.009 0.000 1.284 223 F HN -0.197 nan 8.300 nan 0.000 0.501 224 T N -0.900 113.805 114.554 0.251 0.000 2.831 224 T HA 0.593 4.985 4.350 0.070 0.000 0.287 224 T C -1.110 173.669 174.700 0.132 0.000 1.070 224 T CA -0.346 61.839 62.100 0.141 0.000 1.010 224 T CB 1.866 70.789 68.868 0.092 0.000 1.264 224 T HN 0.737 nan 8.240 nan 0.000 0.532 225 T N 0.381 114.997 114.554 0.104 0.000 2.821 225 T HA 0.658 5.050 4.350 0.070 0.000 0.306 225 T C -0.719 174.038 174.700 0.095 0.000 1.313 225 T CA -0.289 61.875 62.100 0.107 0.000 1.012 225 T CB 1.317 70.281 68.868 0.160 0.000 1.298 225 T HN 0.962 nan 8.240 nan 0.000 0.502 226 T N 1.391 116.003 114.554 0.097 0.000 2.927 226 T HA 0.507 4.899 4.350 0.070 0.000 0.281 226 T C 1.708 176.482 174.700 0.123 0.000 0.998 226 T CA -0.938 61.214 62.100 0.086 0.000 1.019 226 T CB 0.783 69.692 68.868 0.069 0.000 1.061 226 T HN 0.517 nan 8.240 nan 0.000 0.518 227 L N 0.746 122.032 121.223 0.105 0.000 2.012 227 L HA -0.157 4.225 4.340 0.070 0.000 0.210 227 L C 2.732 179.706 176.870 0.175 0.000 1.073 227 L CA 1.515 56.438 54.840 0.138 0.000 0.748 227 L CB -0.553 41.561 42.059 0.091 0.000 0.891 227 L HN 0.719 nan 8.230 nan 0.000 0.431 228 N N -0.026 118.743 118.700 0.114 0.000 2.069 228 N HA -0.202 4.580 4.740 0.070 0.000 0.191 228 N C 1.383 176.944 175.510 0.085 0.000 1.031 228 N CA 1.601 54.706 53.050 0.092 0.000 0.852 228 N CB -0.313 38.209 38.487 0.059 0.000 1.018 228 N HN 0.352 nan 8.380 nan 0.000 0.423 229 D N 0.152 120.604 120.400 0.086 0.000 2.178 229 D HA -0.105 4.577 4.640 0.070 0.000 0.202 229 D C 1.696 178.029 176.300 0.055 0.000 0.974 229 D CA 0.342 54.376 54.000 0.056 0.000 0.841 229 D CB -0.375 40.455 40.800 0.050 0.000 0.953 229 D HN 0.214 nan 8.370 nan 0.000 0.478 230 F N 1.973 121.935 119.950 0.021 0.000 2.146 230 F HA -0.141 4.427 4.527 0.069 0.000 0.298 230 F C 1.811 177.632 175.800 0.035 0.000 1.096 230 F CA 1.087 59.100 58.000 0.022 0.000 1.275 230 F CB -0.149 38.870 39.000 0.033 0.000 1.008 230 F HN -0.163 nan 8.300 nan 0.000 0.480 231 N N 0.843 119.590 118.700 0.078 0.000 2.289 231 N HA -0.134 4.649 4.740 0.070 0.000 0.184 231 N C 1.980 177.447 175.510 -0.073 0.000 1.016 231 N CA 1.213 54.273 53.050 0.017 0.000 0.872 231 N CB -0.451 38.114 38.487 0.131 0.000 0.973 231 N HN 0.383 nan 8.380 nan 0.000 0.433 232 L N -0.058 121.124 121.223 -0.070 0.000 2.093 232 L HA -0.088 4.294 4.340 0.070 0.000 0.208 232 L C 2.061 178.864 176.870 -0.111 0.000 1.085 232 L CA 0.685 55.485 54.840 -0.066 0.000 0.755 232 L CB -0.278 41.755 42.059 -0.044 0.000 0.904 232 L HN -0.024 nan 8.230 nan 0.000 0.435 233 V N -0.145 119.652 119.914 -0.195 0.000 2.379 233 V HA -0.199 3.963 4.120 0.070 0.000 0.245 233 V C 2.747 178.734 176.094 -0.178 0.000 1.044 233 V CA 1.557 63.754 62.300 -0.172 0.000 1.036 233 V CB -0.802 30.861 31.823 -0.266 0.000 0.664 233 V HN 0.443 nan 8.190 nan 0.000 0.453 234 A N -0.483 122.094 122.820 -0.404 0.000 1.908 234 A HA -0.279 4.083 4.320 0.070 0.000 0.218 234 A C 2.277 179.868 177.584 0.012 0.000 1.181 234 A CA 2.331 54.244 52.037 -0.207 0.000 0.627 234 A CB -0.535 18.394 19.000 -0.119 0.000 0.818 234 A HN 0.472 nan 8.150 nan 0.000 0.445 235 M N -1.070 118.518 119.600 -0.021 0.000 2.159 235 M HA -0.174 4.348 4.480 0.070 0.000 0.263 235 M C 2.288 178.566 176.300 -0.038 0.000 1.063 235 M CA 2.076 57.376 55.300 -0.001 0.000 1.110 235 M CB -0.262 32.328 32.600 -0.016 0.000 1.374 235 M HN 0.556 nan 8.290 nan 0.000 0.411 236 K N -0.287 120.052 120.400 -0.102 0.000 2.148 236 K HA -0.160 4.202 4.320 0.070 0.000 0.204 236 K C 0.797 177.165 176.600 -0.387 0.000 1.050 236 K CA 1.355 57.487 56.287 -0.258 0.000 0.942 236 K CB 0.064 32.342 32.500 -0.371 0.000 0.724 236 K HN 0.311 nan 8.250 nan 0.000 0.446 237 Y N 0.538 120.813 120.300 -0.042 0.000 2.524 237 Y HA 0.157 4.748 4.550 0.069 0.000 0.266 237 Y C -0.008 175.997 175.900 0.175 0.000 1.180 237 Y CA -0.269 57.841 58.100 0.017 0.000 1.244 237 Y CB 0.239 38.630 38.460 -0.114 0.000 1.125 237 Y HN 0.184 nan 8.280 nan 0.000 0.524 238 N N 0.331 119.157 118.700 0.210 0.000 2.727 238 N HA -0.271 4.512 4.740 0.070 0.000 0.251 238 N C -1.631 174.045 175.510 0.277 0.000 1.040 238 N CA 0.431 53.594 53.050 0.187 0.000 0.712 238 N CB -1.600 36.955 38.487 0.114 0.000 0.912 238 N HN 0.282 nan 8.380 nan 0.000 0.545 239 Y N 0.322 120.667 120.300 0.075 0.000 2.446 239 Y HA 0.424 5.017 4.550 0.072 0.000 0.338 239 Y C 1.005 176.965 175.900 0.099 0.000 1.055 239 Y CA -0.973 57.183 58.100 0.093 0.000 1.101 239 Y CB 1.111 39.643 38.460 0.119 0.000 1.221 239 Y HN 0.101 nan 8.280 nan 0.000 0.460 240 E N 4.120 124.439 120.200 0.197 0.000 2.398 240 E HA 0.118 4.510 4.350 0.070 0.000 0.263 240 E C -2.358 174.404 176.600 0.269 0.000 1.046 240 E CA -1.639 54.872 56.400 0.185 0.000 0.908 240 E CB 0.202 29.993 29.700 0.151 0.000 0.963 240 E HN 0.281 nan 8.360 nan 0.000 0.431 241 P HA -0.027 nan 4.420 nan 0.000 0.268 241 P C -0.783 176.696 177.300 0.297 0.000 1.205 241 P CA -0.237 63.007 63.100 0.240 0.000 0.771 241 P CB 0.419 32.209 31.700 0.150 0.000 0.858 242 L N 3.638 125.073 121.223 0.354 0.000 2.350 242 L HA 0.451 4.833 4.340 0.070 0.000 0.275 242 L C 0.404 177.354 176.870 0.134 0.000 1.099 242 L CA 0.574 55.587 54.840 0.288 0.000 0.808 242 L CB 0.474 42.632 42.059 0.166 0.000 1.149 242 L HN 0.497 nan 8.230 nan 0.000 0.442 243 T N 0.553 115.106 114.554 -0.001 0.000 2.940 243 T HA 0.316 4.709 4.350 0.070 0.000 0.288 243 T C 0.505 175.166 174.700 -0.066 0.000 1.045 243 T CA -0.492 61.538 62.100 -0.117 0.000 1.018 243 T CB 1.367 70.020 68.868 -0.358 0.000 1.151 243 T HN 0.520 nan 8.240 nan 0.000 0.529 244 Q N 0.290 120.064 119.800 -0.044 0.000 2.170 244 Q HA -0.105 4.277 4.340 0.070 0.000 0.203 244 Q C 1.393 177.390 176.000 -0.005 0.000 0.976 244 Q CA 2.013 57.811 55.803 -0.009 0.000 0.858 244 Q CB -0.708 28.029 28.738 -0.002 0.000 0.907 244 Q HN 0.764 nan 8.270 nan 0.000 0.433 245 D N -0.962 119.409 120.400 -0.049 0.000 2.144 245 D HA -0.157 4.525 4.640 0.070 0.000 0.199 245 D C 1.548 177.911 176.300 0.104 0.000 0.984 245 D CA 1.390 55.391 54.000 0.001 0.000 0.834 245 D CB -0.281 40.501 40.800 -0.031 0.000 0.955 245 D HN 0.586 nan 8.370 nan 0.000 0.465 246 H N -0.486 118.609 119.070 0.040 0.000 2.387 246 H HA -0.035 4.556 4.556 0.058 0.000 0.299 246 H C 2.172 177.518 175.328 0.030 0.000 1.090 246 H CA 0.545 56.618 56.048 0.042 0.000 1.332 246 H CB 0.305 30.097 29.762 0.049 0.000 1.386 246 H HN -0.035 nan 8.280 nan 0.000 0.516 247 V N 1.183 121.175 119.914 0.131 0.000 2.343 247 V HA -0.238 3.924 4.120 0.070 0.000 0.247 247 V C 1.714 177.841 176.094 0.055 0.000 1.051 247 V CA 1.891 64.234 62.300 0.072 0.000 1.036 247 V CB -0.282 31.566 31.823 0.042 0.000 0.654 247 V HN 0.471 nan 8.190 nan 0.000 0.451 248 D N 0.009 120.442 120.400 0.055 0.000 2.144 248 D HA -0.113 4.569 4.640 0.070 0.000 0.199 248 D C 2.064 178.389 176.300 0.041 0.000 0.984 248 D CA 1.247 55.271 54.000 0.040 0.000 0.834 248 D CB -0.214 40.609 40.800 0.039 0.000 0.955 248 D HN 0.391 nan 8.370 nan 0.000 0.465 249 I N 0.527 121.139 120.570 0.069 0.000 2.286 249 I HA -0.220 3.993 4.170 0.070 0.000 0.248 249 I C 1.974 178.107 176.117 0.025 0.000 1.115 249 I CA 0.711 62.051 61.300 0.066 0.000 1.392 249 I CB -0.077 37.986 38.000 0.104 0.000 1.065 249 I HN -0.035 nan 8.210 nan 0.000 0.418 250 L N 0.461 121.691 121.223 0.011 0.000 2.610 250 L HA 0.021 4.403 4.340 0.070 0.000 0.232 250 L C 2.401 179.182 176.870 -0.149 0.000 1.149 250 L CA 0.253 55.050 54.840 -0.072 0.000 0.872 250 L CB -0.752 41.297 42.059 -0.016 0.000 0.992 250 L HN 0.262 nan 8.230 nan 0.000 0.447 251 G N 1.444 110.200 108.800 -0.073 0.000 2.476 251 G HA2 -0.210 3.792 3.960 0.070 0.000 0.218 251 G HA3 -0.210 3.792 3.960 0.070 0.000 0.218 251 G C -0.659 174.175 174.900 -0.110 0.000 1.164 251 G CA 0.662 45.716 45.100 -0.076 0.000 0.768 251 G HN 0.327 nan 8.290 nan 0.000 0.560 252 P HA -0.026 nan 4.420 nan 0.000 0.216 252 P C 1.901 179.104 177.300 -0.161 0.000 1.153 252 P CA 0.507 63.552 63.100 -0.092 0.000 0.848 252 P CB -0.046 31.623 31.700 -0.052 0.000 0.787 253 L N -0.709 120.354 121.223 -0.266 0.000 2.046 253 L HA -0.120 4.263 4.340 0.070 0.000 0.208 253 L C 2.585 179.110 176.870 -0.574 0.000 1.077 253 L CA 1.872 56.452 54.840 -0.432 0.000 0.747 253 L CB -1.922 39.755 42.059 -0.637 0.000 0.896 253 L HN -0.007 nan 8.230 nan 0.000 0.432 254 S N -0.919 114.413 115.700 -0.615 0.000 2.368 254 S HA -0.177 4.335 4.470 0.070 0.000 0.225 254 S C 2.149 176.682 174.600 -0.112 0.000 1.030 254 S CA 1.213 59.219 58.200 -0.324 0.000 0.999 254 S CB -0.145 62.957 63.200 -0.164 0.000 0.844 254 S HN 0.435 nan 8.310 nan 0.000 0.459 255 A N 0.615 123.369 122.820 -0.111 0.000 1.897 255 A HA -0.061 4.301 4.320 0.070 0.000 0.215 255 A C 2.127 179.686 177.584 -0.042 0.000 1.181 255 A CA 1.545 53.550 52.037 -0.055 0.000 0.620 255 A CB -0.836 18.136 19.000 -0.047 0.000 0.821 255 A HN 0.698 nan 8.150 nan 0.000 0.443 256 Q N -0.322 119.442 119.800 -0.060 0.000 2.291 256 Q HA -0.138 4.244 4.340 0.070 0.000 0.205 256 Q C 1.695 177.690 176.000 -0.008 0.000 0.970 256 Q CA 1.843 57.626 55.803 -0.033 0.000 0.876 256 Q CB -0.081 28.633 28.738 -0.041 0.000 0.935 256 Q HN 0.778 nan 8.270 nan 0.000 0.455 257 T N -5.599 108.960 114.554 0.010 0.000 3.001 257 T HA 0.304 4.697 4.350 0.070 0.000 0.251 257 T C 1.192 175.915 174.700 0.038 0.000 1.040 257 T CA 0.427 62.557 62.100 0.050 0.000 0.985 257 T CB 0.743 69.707 68.868 0.161 0.000 1.011 257 T HN 0.374 nan 8.240 nan 0.000 0.509 258 G N 1.784 110.601 108.800 0.028 0.000 2.153 258 G HA2 -0.220 3.782 3.960 0.070 0.000 0.252 258 G HA3 -0.220 3.782 3.960 0.070 0.000 0.252 258 G C -0.029 174.891 174.900 0.034 0.000 0.994 258 G CA 0.312 45.422 45.100 0.017 0.000 0.698 258 G HN 0.678 nan 8.290 nan 0.000 0.521 259 I N 1.236 121.863 120.570 0.095 0.000 2.355 259 I HA 0.578 4.790 4.170 0.070 0.000 0.288 259 I C 0.941 177.154 176.117 0.159 0.000 0.999 259 I CA -0.645 60.719 61.300 0.107 0.000 1.163 259 I CB 1.609 39.672 38.000 0.106 0.000 1.316 259 I HN 0.262 nan 8.210 nan 0.000 0.454 260 A N 5.572 128.443 122.820 0.085 0.000 2.531 260 A HA 0.173 4.535 4.320 0.070 0.000 0.236 260 A C 1.345 179.004 177.584 0.124 0.000 1.062 260 A CA -0.235 51.851 52.037 0.081 0.000 0.760 260 A CB 0.429 19.455 19.000 0.043 0.000 0.995 260 A HN 0.659 nan 8.150 nan 0.000 0.501 261 V N 2.910 122.900 119.914 0.127 0.000 2.287 261 V HA -0.280 3.883 4.120 0.070 0.000 0.248 261 V C 2.361 178.481 176.094 0.043 0.000 1.053 261 V CA 2.355 64.739 62.300 0.140 0.000 1.027 261 V CB -0.964 30.912 31.823 0.088 0.000 0.646 261 V HN 0.814 nan 8.190 nan 0.000 0.447 262 L N -0.231 121.005 121.223 0.022 0.000 2.201 262 L HA -0.135 4.248 4.340 0.070 0.000 0.212 262 L C 2.239 179.118 176.870 0.014 0.000 1.105 262 L CA 1.107 55.946 54.840 -0.001 0.000 0.775 262 L CB -0.661 41.411 42.059 0.022 0.000 0.913 262 L HN 0.371 nan 8.230 nan 0.000 0.440 263 D N -0.286 120.129 120.400 0.025 0.000 2.149 263 D HA -0.184 4.498 4.640 0.070 0.000 0.201 263 D C 2.057 178.353 176.300 -0.008 0.000 0.972 263 D CA 1.050 55.064 54.000 0.022 0.000 0.835 263 D CB 0.012 40.819 40.800 0.011 0.000 0.966 263 D HN 0.180 nan 8.370 nan 0.000 0.476 264 M N 0.314 119.890 119.600 -0.040 0.000 2.175 264 M HA -0.090 4.432 4.480 0.070 0.000 0.264 264 M C 1.904 178.148 176.300 -0.093 0.000 1.063 264 M CA 1.159 56.384 55.300 -0.125 0.000 1.119 264 M CB -0.383 32.032 32.600 -0.308 0.000 1.377 264 M HN -0.012 nan 8.290 nan 0.000 0.415 265 C N -0.006 119.229 119.300 -0.108 0.000 2.425 265 C HA -0.037 4.465 4.460 0.070 0.000 0.277 265 C C 2.864 177.896 174.990 0.070 0.000 1.280 265 C CA 0.914 59.828 59.018 -0.173 0.000 1.744 265 C CB -1.830 25.666 27.740 -0.407 0.000 1.989 265 C HN 0.710 nan 8.230 nan 0.000 0.491 266 A N 0.408 123.276 122.820 0.081 0.000 1.969 266 A HA 0.115 4.478 4.320 0.070 0.000 0.218 266 A C 2.340 179.992 177.584 0.113 0.000 1.169 266 A CA 1.862 53.980 52.037 0.135 0.000 0.635 266 A CB -0.690 18.404 19.000 0.157 0.000 0.810 266 A HN 0.560 nan 8.150 nan 0.000 0.445 267 A N -0.322 122.539 122.820 0.068 0.000 1.898 267 A HA -0.034 4.328 4.320 0.070 0.000 0.216 267 A C 2.180 179.786 177.584 0.036 0.000 1.181 267 A CA 1.403 53.474 52.037 0.058 0.000 0.620 267 A CB -0.561 18.473 19.000 0.058 0.000 0.819 267 A HN 0.527 nan 8.150 nan 0.000 0.442 268 L N -0.521 120.724 121.223 0.036 0.000 2.046 268 L HA -0.185 4.198 4.340 0.070 0.000 0.208 268 L C 2.587 179.467 176.870 0.017 0.000 1.077 268 L CA 2.189 57.050 54.840 0.035 0.000 0.747 268 L CB -0.336 41.796 42.059 0.123 0.000 0.896 268 L HN 0.534 nan 8.230 nan 0.000 0.432 269 K N 0.111 120.576 120.400 0.108 0.000 2.063 269 K HA -0.296 4.066 4.320 0.070 0.000 0.208 269 K C 1.958 178.501 176.600 -0.094 0.000 1.048 269 K CA 2.032 58.302 56.287 -0.028 0.000 0.928 269 K CB -0.109 32.419 32.500 0.046 0.000 0.713 269 K HN 0.394 nan 8.250 nan 0.000 0.442 270 E N 0.496 120.683 120.200 -0.021 0.000 2.106 270 E HA -0.161 4.231 4.350 0.070 0.000 0.192 270 E C 2.106 178.687 176.600 -0.032 0.000 0.984 270 E CA 0.848 57.242 56.400 -0.009 0.000 0.806 270 E CB -0.007 29.732 29.700 0.064 0.000 0.750 270 E HN 0.330 nan 8.360 nan 0.000 0.458 271 L N 0.545 121.741 121.223 -0.045 0.000 2.083 271 L HA -0.189 4.193 4.340 0.070 0.000 0.209 271 L C 2.469 179.251 176.870 -0.147 0.000 1.083 271 L CA 0.741 55.554 54.840 -0.046 0.000 0.752 271 L CB -0.271 41.754 42.059 -0.056 0.000 0.899 271 L HN 0.254 nan 8.230 nan 0.000 0.433 272 L N -0.971 120.063 121.223 -0.314 0.000 2.056 272 L HA -0.211 4.171 4.340 0.070 0.000 0.207 272 L C 2.630 179.114 176.870 -0.644 0.000 1.078 272 L CA 1.305 55.738 54.840 -0.677 0.000 0.749 272 L CB -0.391 41.009 42.059 -1.099 0.000 0.901 272 L HN 0.320 nan 8.230 nan 0.000 0.433 273 Q N -0.424 119.165 119.800 -0.352 0.000 2.123 273 Q HA -0.102 4.281 4.340 0.070 0.000 0.199 273 Q C 1.444 177.432 176.000 -0.019 0.000 0.966 273 Q CA 1.155 56.896 55.803 -0.104 0.000 0.845 273 Q CB 0.106 28.819 28.738 -0.042 0.000 0.907 273 Q HN 0.455 nan 8.270 nan 0.000 0.439 274 N N -0.986 117.703 118.700 -0.019 0.000 2.250 274 N HA 0.158 4.940 4.740 0.070 0.000 0.190 274 N C 0.246 175.786 175.510 0.051 0.000 1.116 274 N CA 0.910 53.979 53.050 0.032 0.000 0.881 274 N CB 1.352 39.874 38.487 0.058 0.000 1.006 274 N HN 0.243 nan 8.380 nan 0.000 0.491 275 G N 0.883 109.704 108.800 0.036 0.000 2.728 275 G HA2 -0.268 3.735 3.960 0.070 0.000 0.294 275 G HA3 -0.268 3.735 3.960 0.070 0.000 0.294 275 G C 0.244 175.230 174.900 0.143 0.000 1.342 275 G CA -0.027 45.115 45.100 0.069 0.000 0.866 275 G HN 0.150 nan 8.290 nan 0.000 0.534 276 M N 0.524 120.225 119.600 0.169 0.000 2.428 276 M HA 0.153 4.675 4.480 0.070 0.000 0.239 276 M C 1.138 177.519 176.300 0.134 0.000 1.121 276 M CA 0.818 56.289 55.300 0.284 0.000 1.019 276 M CB -0.342 32.426 32.600 0.280 0.000 1.485 276 M HN 0.752 nan 8.290 nan 0.000 0.484 277 N N 0.844 119.588 118.700 0.073 0.000 2.727 277 N HA -0.184 4.599 4.740 0.070 0.000 0.249 277 N C 0.517 175.994 175.510 -0.055 0.000 1.048 277 N CA 0.645 53.697 53.050 0.003 0.000 0.714 277 N CB -2.130 36.351 38.487 -0.010 0.000 0.959 277 N HN 0.624 nan 8.380 nan 0.000 0.544 278 G N -1.630 107.155 108.800 -0.026 0.000 2.153 278 G HA2 -0.399 3.603 3.960 0.070 0.000 0.252 278 G HA3 -0.399 3.603 3.960 0.070 0.000 0.252 278 G C 0.200 175.044 174.900 -0.093 0.000 0.994 278 G CA 0.711 45.785 45.100 -0.044 0.000 0.698 278 G HN 0.628 nan 8.290 nan 0.000 0.521 279 R N -0.325 120.089 120.500 -0.142 0.000 2.700 279 R HA 0.751 5.133 4.340 0.070 0.000 0.253 279 R C 0.385 176.685 176.300 -0.000 0.000 1.091 279 R CA 0.021 55.968 56.100 -0.255 0.000 1.104 279 R CB 1.016 30.806 30.300 -0.850 0.000 1.202 279 R HN 0.365 nan 8.270 nan 0.000 0.532 280 T N -1.966 112.625 114.554 0.063 0.000 2.916 280 T HA 0.667 5.059 4.350 0.070 0.000 0.292 280 T C -0.099 174.842 174.700 0.401 0.000 1.064 280 T CA -0.816 61.419 62.100 0.225 0.000 1.011 280 T CB 1.242 70.196 68.868 0.143 0.000 1.152 280 T HN 0.359 nan 8.240 nan 0.000 0.510 281 I N 1.985 122.740 120.570 0.309 0.000 2.447 281 I HA 0.326 4.539 4.170 0.070 0.000 0.287 281 I C 0.103 176.221 176.117 0.001 0.000 1.023 281 I CA -1.135 60.214 61.300 0.081 0.000 1.083 281 I CB 1.704 39.490 38.000 -0.355 0.000 1.245 281 I HN 0.762 nan 8.210 nan 0.000 0.434 282 L N 6.709 127.892 121.223 -0.066 0.000 3.742 282 L HA -0.314 4.068 4.340 0.070 0.000 0.431 282 L C 1.254 178.230 176.870 0.176 0.000 1.220 282 L CA 0.865 55.701 54.840 -0.008 0.000 0.863 282 L CB -1.544 40.405 42.059 -0.184 0.000 1.751 282 L HN 1.173 nan 8.230 nan 0.000 0.922 283 G N -1.299 107.598 108.800 0.162 0.000 2.212 283 G HA2 -0.351 3.651 3.960 0.070 0.000 0.266 283 G HA3 -0.351 3.651 3.960 0.070 0.000 0.266 283 G C 0.292 175.309 174.900 0.196 0.000 0.978 283 G CA 0.601 45.801 45.100 0.165 0.000 0.632 283 G HN 0.660 nan 8.290 nan 0.000 0.537 284 S N -0.167 115.703 115.700 0.283 0.000 2.541 284 S HA 0.612 5.124 4.470 0.070 0.000 0.283 284 S C 1.522 176.272 174.600 0.248 0.000 1.196 284 S CA 0.830 59.197 58.200 0.279 0.000 1.062 284 S CB 1.308 64.749 63.200 0.401 0.000 1.009 284 S HN 0.975 nan 8.310 nan 0.000 0.502 285 T N 1.789 116.443 114.554 0.167 0.000 3.107 285 T HA 0.292 4.685 4.350 0.070 0.000 0.249 285 T C 0.604 175.388 174.700 0.141 0.000 1.096 285 T CA -0.052 62.136 62.100 0.147 0.000 1.012 285 T CB -0.928 67.996 68.868 0.092 0.000 0.977 285 T HN 0.648 nan 8.240 nan 0.000 0.527 286 I N -2.220 118.427 120.570 0.128 0.000 3.145 286 I HA 0.625 4.837 4.170 0.070 0.000 0.313 286 I C -0.998 175.125 176.117 0.010 0.000 1.122 286 I CA -2.120 59.221 61.300 0.068 0.000 0.987 286 I CB 1.844 39.848 38.000 0.007 0.000 1.236 286 I HN -0.202 nan 8.210 nan 0.000 0.453 287 L N 2.857 124.051 121.223 -0.047 0.000 2.315 287 L HA 0.351 4.733 4.340 0.070 0.000 0.283 287 L C 0.226 176.774 176.870 -0.536 0.000 1.089 287 L CA -0.165 54.548 54.840 -0.211 0.000 0.833 287 L CB 0.174 42.268 42.059 0.058 0.000 1.170 287 L HN 0.541 nan 8.230 nan 0.000 0.442 288 E N 3.260 122.680 120.200 -1.300 0.000 2.313 288 E HA 0.046 4.438 4.350 0.070 0.000 0.276 288 E C -0.061 176.188 176.600 -0.585 0.000 1.031 288 E CA -0.076 55.742 56.400 -0.969 0.000 0.857 288 E CB 1.383 30.230 29.700 -1.421 0.000 1.040 288 E HN 0.566 nan 8.360 nan 0.000 0.408 289 D N 1.847 122.048 120.400 -0.332 0.000 2.563 289 D HA 0.008 4.690 4.640 0.070 0.000 0.237 289 D C -0.027 176.174 176.300 -0.164 0.000 1.282 289 D CA -0.019 53.859 54.000 -0.203 0.000 0.816 289 D CB 0.098 40.762 40.800 -0.226 0.000 1.066 289 D HN 0.314 nan 8.370 nan 0.000 0.501 290 E N 0.080 120.145 120.200 -0.225 0.000 2.496 290 E HA 0.177 4.570 4.350 0.070 0.000 0.200 290 E C -0.724 175.634 176.600 -0.403 0.000 1.016 290 E CA -0.245 55.964 56.400 -0.318 0.000 0.962 290 E CB 0.314 29.773 29.700 -0.403 0.000 1.071 290 E HN 0.209 nan 8.360 nan 0.000 0.457 291 F N 0.962 120.907 119.950 -0.008 0.000 2.477 291 F HA 0.164 4.732 4.527 0.069 0.000 0.335 291 F C 0.966 176.836 175.800 0.117 0.000 1.130 291 F CA -1.009 57.053 58.000 0.104 0.000 0.948 291 F CB 1.525 40.710 39.000 0.308 0.000 1.154 291 F HN -0.200 nan 8.300 nan 0.000 0.439 292 T N 0.156 114.887 114.554 0.294 0.000 2.816 292 T HA 0.286 4.678 4.350 0.070 0.000 0.282 292 T C -2.075 172.781 174.700 0.261 0.000 0.993 292 T CA -1.815 60.423 62.100 0.229 0.000 0.994 292 T CB 1.479 70.472 68.868 0.209 0.000 1.025 292 T HN 0.226 nan 8.240 nan 0.000 0.529 293 P HA -0.011 nan 4.420 nan 0.000 0.216 293 P C 1.210 178.620 177.300 0.184 0.000 1.150 293 P CA 0.694 63.892 63.100 0.163 0.000 0.837 293 P CB -0.138 31.633 31.700 0.118 0.000 0.786 294 F N 0.935 120.943 119.950 0.096 0.000 2.134 294 F HA -0.182 4.394 4.527 0.083 0.000 0.299 294 F C 1.581 177.454 175.800 0.121 0.000 1.097 294 F CA 1.600 59.656 58.000 0.094 0.000 1.264 294 F CB -0.568 38.485 39.000 0.088 0.000 1.001 294 F HN -0.173 nan 8.300 nan 0.000 0.479 295 D N 0.139 120.706 120.400 0.277 0.000 2.149 295 D HA -0.161 4.521 4.640 0.070 0.000 0.198 295 D C 2.523 178.915 176.300 0.153 0.000 0.990 295 D CA 1.488 55.611 54.000 0.206 0.000 0.839 295 D CB -0.560 40.462 40.800 0.370 0.000 0.948 295 D HN 0.270 nan 8.370 nan 0.000 0.460 296 V N 0.514 120.552 119.914 0.206 0.000 2.323 296 V HA -0.176 3.986 4.120 0.070 0.000 0.244 296 V C 2.647 178.777 176.094 0.059 0.000 1.041 296 V CA 0.910 63.336 62.300 0.210 0.000 1.025 296 V CB -0.378 31.521 31.823 0.125 0.000 0.656 296 V HN 0.053 nan 8.190 nan 0.000 0.451 297 V N 0.343 120.229 119.914 -0.047 0.000 2.392 297 V HA -0.285 3.877 4.120 0.070 0.000 0.249 297 V C 2.568 178.556 176.094 -0.177 0.000 1.059 297 V CA 2.412 64.644 62.300 -0.114 0.000 1.051 297 V CB -0.871 30.865 31.823 -0.146 0.000 0.658 297 V HN 0.528 nan 8.190 nan 0.000 0.455 298 R N -0.148 120.164 120.500 -0.313 0.000 2.081 298 R HA -0.229 4.153 4.340 0.070 0.000 0.235 298 R C 2.347 178.570 176.300 -0.128 0.000 1.131 298 R CA 2.217 58.138 56.100 -0.299 0.000 0.960 298 R CB -0.139 29.929 30.300 -0.386 0.000 0.856 298 R HN 0.631 nan 8.270 nan 0.000 0.436 299 Q N -0.677 119.084 119.800 -0.064 0.000 2.349 299 Q HA 0.066 4.448 4.340 0.070 0.000 0.209 299 Q C -0.027 176.003 176.000 0.050 0.000 0.920 299 Q CA 0.205 55.994 55.803 -0.025 0.000 0.901 299 Q CB 0.493 29.173 28.738 -0.097 0.000 1.021 299 Q HN 0.340 nan 8.270 nan 0.000 0.519 300 C N 0.745 120.105 119.300 0.100 0.000 2.480 300 C HA 0.370 4.872 4.460 0.070 0.000 0.358 300 C C 0.836 175.840 174.990 0.023 0.000 1.309 300 C CA -0.709 58.358 59.018 0.081 0.000 2.465 300 C CB 0.999 28.773 27.740 0.057 0.000 2.379 300 C HN 0.451 nan 8.230 nan 0.000 0.642 301 S N 0.368 116.078 115.700 0.016 0.000 2.579 301 S HA 0.287 4.800 4.470 0.070 0.000 0.275 301 S C 1.179 175.778 174.600 -0.001 0.000 1.345 301 S CA 0.280 58.480 58.200 0.002 0.000 1.031 301 S CB 0.628 63.826 63.200 -0.003 0.000 0.892 301 S HN 0.975 nan 8.310 nan 0.000 0.529 302 G N 2.212 111.010 108.800 -0.004 0.000 2.920 302 G HA2 0.260 4.262 3.960 0.070 0.000 0.208 302 G HA3 0.260 4.262 3.960 0.070 0.000 0.208 302 G C -0.234 174.666 174.900 -0.000 0.000 1.159 302 G CA 0.002 45.098 45.100 -0.006 0.000 0.784 302 G HN 0.591 nan 8.290 nan 0.000 0.535 303 V N 1.784 121.701 119.914 0.005 0.000 2.407 303 V HA 0.355 4.517 4.120 0.070 0.000 0.291 303 V C 0.459 176.575 176.094 0.037 0.000 1.018 303 V CA -0.851 61.458 62.300 0.016 0.000 0.842 303 V CB 1.182 33.012 31.823 0.012 0.000 0.996 303 V HN 0.299 nan 8.190 nan 0.000 0.426 304 T N 2.029 116.610 114.554 0.045 0.000 2.918 304 T HA 0.377 4.770 4.350 0.070 0.000 0.302 304 T C -0.244 174.545 174.700 0.149 0.000 1.045 304 T CA -0.235 61.908 62.100 0.071 0.000 1.114 304 T CB 0.609 69.500 68.868 0.038 0.000 0.965 304 T HN 0.473 nan 8.240 nan 0.000 0.540 305 F N 3.235 123.166 119.950 -0.032 0.000 2.462 305 F HA 0.251 4.820 4.527 0.070 0.000 0.354 305 F C 0.934 176.713 175.800 -0.036 0.000 1.192 305 F CA -1.234 56.748 58.000 -0.030 0.000 1.173 305 F CB 0.224 39.206 39.000 -0.030 0.000 1.402 305 F HN 0.687 nan 8.300 nan 0.000 0.595 306 Q N 0.000 119.831 119.800 0.052 0.000 2.315 306 Q HA 0.000 4.382 4.340 0.070 0.000 0.214 306 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 306 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481