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 2zu4_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 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 G N 1.256 110.100 108.800 0.074 0.000 2.697 2 G HA2 0.098 4.098 3.960 0.067 0.000 0.686 2 G HA3 0.098 4.098 3.960 0.067 0.000 0.686 2 G C -1.323 173.701 174.900 0.206 0.000 1.179 2 G CA -0.560 44.607 45.100 0.110 0.000 0.765 2 G HN 0.541 nan 8.290 nan 0.000 0.649 3 F N 2.711 122.654 119.950 -0.011 0.000 2.562 3 F HA 0.809 5.374 4.527 0.064 0.000 0.319 3 F C 0.084 175.899 175.800 0.024 0.000 1.154 3 F CA -0.983 56.996 58.000 -0.036 0.000 0.931 3 F CB 1.676 40.613 39.000 -0.105 0.000 1.198 3 F HN 0.589 nan 8.300 nan 0.000 0.444 4 R N 3.215 123.514 120.500 -0.335 0.000 2.744 4 R HA 0.286 4.666 4.340 0.067 0.000 0.279 4 R C -1.075 175.156 176.300 -0.115 0.000 0.977 4 R CA -1.386 54.633 56.100 -0.135 0.000 0.906 4 R CB 2.255 32.513 30.300 -0.070 0.000 1.197 4 R HN 0.501 nan 8.270 nan 0.000 0.463 5 K N 2.450 122.898 120.400 0.080 0.000 2.245 5 K HA 0.074 4.434 4.320 0.067 0.000 0.281 5 K C -0.081 176.444 176.600 -0.124 0.000 1.079 5 K CA 0.372 56.639 56.287 -0.032 0.000 1.000 5 K CB 0.047 32.461 32.500 -0.143 0.000 1.038 5 K HN 0.433 nan 8.250 nan 0.000 0.430 6 M N 3.690 123.190 119.600 -0.168 0.000 2.238 6 M HA 0.452 4.972 4.480 0.067 0.000 0.350 6 M C -0.748 175.386 176.300 -0.276 0.000 1.138 6 M CA -0.422 54.759 55.300 -0.198 0.000 1.040 6 M CB 1.319 33.791 32.600 -0.213 0.000 1.639 6 M HN 0.648 nan 8.290 nan 0.000 0.451 7 A N 3.781 126.465 122.820 -0.227 0.000 2.264 7 A HA 0.691 5.051 4.320 0.067 0.000 0.304 7 A C -0.963 176.460 177.584 -0.269 0.000 1.100 7 A CA -0.561 51.323 52.037 -0.255 0.000 0.839 7 A CB 0.404 19.320 19.000 -0.141 0.000 1.121 7 A HN 0.789 nan 8.150 nan 0.000 0.496 8 F N 0.359 120.244 119.950 -0.109 0.000 2.410 8 F HA 0.383 4.949 4.527 0.065 0.000 0.334 8 F C -1.692 174.174 175.800 0.110 0.000 1.134 8 F CA -1.437 56.566 58.000 0.005 0.000 1.227 8 F CB 0.222 39.238 39.000 0.027 0.000 1.194 8 F HN 0.288 nan 8.300 nan 0.000 0.571 9 P HA 0.015 nan 4.420 nan 0.000 0.264 9 P C 0.098 177.564 177.300 0.277 0.000 1.193 9 P CA 0.289 63.517 63.100 0.214 0.000 0.763 9 P CB 0.622 32.420 31.700 0.165 0.000 0.810 10 S N 1.283 117.115 115.700 0.219 0.000 2.548 10 S HA 0.044 4.554 4.470 0.067 0.000 0.215 10 S C 2.079 176.690 174.600 0.019 0.000 0.976 10 S CA 0.403 58.711 58.200 0.180 0.000 0.908 10 S CB -0.804 62.521 63.200 0.208 0.000 0.781 10 S HN 0.474 nan 8.310 nan 0.000 0.519 11 G N 2.743 111.565 108.800 0.037 0.000 2.513 11 G HA2 -0.279 3.721 3.960 0.067 0.000 0.219 11 G HA3 -0.279 3.721 3.960 0.067 0.000 0.219 11 G C 1.478 176.361 174.900 -0.030 0.000 1.160 11 G CA 1.051 46.156 45.100 0.009 0.000 0.767 11 G HN 0.574 nan 8.290 nan 0.000 0.571 12 K N -0.335 120.033 120.400 -0.053 0.000 2.147 12 K HA 0.012 4.373 4.320 0.067 0.000 0.205 12 K C 2.512 179.044 176.600 -0.113 0.000 1.049 12 K CA 0.973 57.215 56.287 -0.075 0.000 0.936 12 K CB -0.085 32.366 32.500 -0.082 0.000 0.722 12 K HN 0.295 nan 8.250 nan 0.000 0.446 13 V N 1.144 120.927 119.914 -0.218 0.000 2.535 13 V HA -0.135 4.025 4.120 0.067 0.000 0.246 13 V C 1.776 177.817 176.094 -0.088 0.000 1.045 13 V CA 1.316 63.488 62.300 -0.214 0.000 1.058 13 V CB -0.256 31.218 31.823 -0.582 0.000 0.689 13 V HN 0.271 nan 8.190 nan 0.000 0.461 14 E N 0.951 121.114 120.200 -0.063 0.000 2.086 14 E HA -0.228 4.162 4.350 0.067 0.000 0.200 14 E C 2.158 178.762 176.600 0.007 0.000 1.012 14 E CA 1.468 57.865 56.400 -0.005 0.000 0.812 14 E CB -0.509 29.200 29.700 0.014 0.000 0.743 14 E HN 0.625 nan 8.360 nan 0.000 0.453 15 G N -0.294 108.500 108.800 -0.009 0.000 2.653 15 G HA2 -0.196 3.804 3.960 0.067 0.000 0.212 15 G HA3 -0.196 3.804 3.960 0.067 0.000 0.212 15 G C 1.017 175.907 174.900 -0.016 0.000 1.138 15 G CA 0.625 45.720 45.100 -0.009 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.535 16 C N -0.000 119.297 119.300 -0.005 0.000 3.336 16 C HA 0.453 4.953 4.460 0.067 0.000 0.291 16 C C 0.470 175.506 174.990 0.076 0.000 1.363 16 C CA -0.911 58.109 59.018 0.004 0.000 1.737 16 C CB -0.573 27.121 27.740 -0.076 0.000 2.274 16 C HN 0.237 nan 8.230 nan 0.000 0.663 17 M N 2.480 122.121 119.600 0.067 0.000 2.211 17 M HA 0.508 5.029 4.480 0.067 0.000 0.356 17 M C -0.075 176.282 176.300 0.094 0.000 1.216 17 M CA 0.155 55.490 55.300 0.060 0.000 1.134 17 M CB 0.622 33.246 32.600 0.040 0.000 1.564 17 M HN 0.224 nan 8.290 nan 0.000 0.463 18 V N 0.979 120.928 119.914 0.059 0.000 3.160 18 V HA 0.671 4.831 4.120 0.067 0.000 0.310 18 V C -0.998 175.087 176.094 -0.015 0.000 1.181 18 V CA -1.040 61.273 62.300 0.023 0.000 1.047 18 V CB 2.082 33.887 31.823 -0.031 0.000 1.068 18 V HN 0.870 nan 8.190 nan 0.000 0.441 19 Q N 0.624 120.407 119.800 -0.028 0.000 2.274 19 Q HA 0.783 5.163 4.340 0.067 0.000 0.260 19 Q C -1.760 174.214 176.000 -0.043 0.000 0.974 19 Q CA -0.657 55.132 55.803 -0.023 0.000 0.876 19 Q CB 2.160 30.898 28.738 -0.001 0.000 1.297 19 Q HN 0.807 nan 8.270 nan 0.000 0.446 20 V N 2.785 122.678 119.914 -0.034 0.000 2.638 20 V HA 0.528 4.688 4.120 0.067 0.000 0.306 20 V C -0.713 175.390 176.094 0.015 0.000 1.052 20 V CA -0.594 61.693 62.300 -0.022 0.000 0.885 20 V CB 2.188 33.980 31.823 -0.052 0.000 0.999 20 V HN 0.896 nan 8.190 nan 0.000 0.424 21 T N 2.690 117.269 114.554 0.041 0.000 2.876 21 T HA 0.509 4.899 4.350 0.067 0.000 0.289 21 T C -1.032 173.691 174.700 0.038 0.000 1.014 21 T CA -0.391 61.730 62.100 0.036 0.000 0.986 21 T CB 1.633 70.512 68.868 0.017 0.000 1.021 21 T HN 0.670 nan 8.240 nan 0.000 0.458 22 C N 2.983 122.288 119.300 0.009 0.000 2.660 22 C HA 0.724 5.224 4.460 0.067 0.000 0.336 22 C C 1.295 176.253 174.990 -0.053 0.000 1.058 22 C CA 0.459 59.441 59.018 -0.061 0.000 1.368 22 C CB -0.430 27.277 27.740 -0.054 0.000 1.884 22 C HN 1.319 nan 8.230 nan 0.000 0.454 23 G N 3.817 112.576 108.800 -0.069 0.000 2.565 23 G HA2 -0.344 3.657 3.960 0.067 0.000 0.295 23 G HA3 -0.344 3.657 3.960 0.067 0.000 0.295 23 G C 1.158 176.046 174.900 -0.020 0.000 1.165 23 G CA 1.098 46.169 45.100 -0.048 0.000 0.977 23 G HN 0.964 nan 8.290 nan 0.000 0.546 24 T N 0.698 115.246 114.554 -0.010 0.000 3.081 24 T HA 0.371 4.761 4.350 0.067 0.000 0.250 24 T C 0.967 175.679 174.700 0.020 0.000 1.100 24 T CA 1.825 63.928 62.100 0.005 0.000 1.038 24 T CB -0.350 68.520 68.868 0.004 0.000 0.962 24 T HN 0.687 nan 8.240 nan 0.000 0.516 25 T N 2.371 116.940 114.554 0.025 0.000 2.744 25 T HA 0.504 4.894 4.350 0.067 0.000 0.291 25 T C -0.509 174.218 174.700 0.046 0.000 0.957 25 T CA -0.272 61.856 62.100 0.047 0.000 1.002 25 T CB 1.407 70.316 68.868 0.069 0.000 0.919 25 T HN 0.081 nan 8.240 nan 0.000 0.468 26 T N 4.621 119.206 114.554 0.051 0.000 2.863 26 T HA 0.741 5.131 4.350 0.067 0.000 0.285 26 T C -0.765 173.961 174.700 0.043 0.000 1.009 26 T CA -0.688 61.437 62.100 0.042 0.000 0.989 26 T CB 0.983 69.878 68.868 0.044 0.000 1.004 26 T HN 0.497 nan 8.240 nan 0.000 0.455 27 L N 0.581 121.811 121.223 0.012 0.000 2.656 27 L HA 0.707 5.087 4.340 0.067 0.000 0.252 27 L C -0.895 175.949 176.870 -0.043 0.000 1.129 27 L CA -1.151 53.679 54.840 -0.016 0.000 0.962 27 L CB 0.644 42.667 42.059 -0.059 0.000 1.565 27 L HN 0.346 nan 8.230 nan 0.000 0.389 28 N N -0.524 118.131 118.700 -0.074 0.000 2.492 28 N HA 0.736 5.517 4.740 0.067 0.000 0.289 28 N C -0.602 174.850 175.510 -0.098 0.000 1.133 28 N CA 0.020 53.029 53.050 -0.069 0.000 0.961 28 N CB 1.963 40.412 38.487 -0.064 0.000 1.186 28 N HN 0.996 nan 8.380 nan 0.000 0.493 29 G N -0.158 108.598 108.800 -0.073 0.000 2.680 29 G HA2 0.555 4.555 3.960 0.067 0.000 0.290 29 G HA3 0.555 4.555 3.960 0.067 0.000 0.290 29 G C -1.685 173.191 174.900 -0.040 0.000 1.355 29 G CA -0.388 44.663 45.100 -0.080 0.000 0.903 29 G HN 0.359 nan 8.290 nan 0.000 0.474 30 L N 0.473 121.682 121.223 -0.024 0.000 2.319 30 L HA 0.703 5.083 4.340 0.067 0.000 0.281 30 L C -1.538 175.402 176.870 0.117 0.000 1.005 30 L CA -1.022 53.796 54.840 -0.037 0.000 0.828 30 L CB 1.382 43.300 42.059 -0.236 0.000 1.227 30 L HN 0.569 nan 8.230 nan 0.000 0.415 31 W N 7.991 129.228 121.300 -0.105 0.000 2.288 31 W HA 0.585 5.284 4.660 0.066 0.000 0.325 31 W C -1.832 174.638 176.519 -0.083 0.000 1.019 31 W CA -1.302 55.999 57.345 -0.073 0.000 1.403 31 W CB 0.587 30.010 29.460 -0.063 0.000 1.226 31 W HN 0.363 nan 8.180 nan 0.000 0.391 32 L N 8.153 129.396 121.223 0.035 0.000 2.349 32 L HA 0.272 4.652 4.340 0.067 0.000 0.278 32 L C 0.508 177.366 176.870 -0.020 0.000 0.996 32 L CA -0.778 53.980 54.840 -0.137 0.000 0.825 32 L CB 1.598 43.507 42.059 -0.250 0.000 1.243 32 L HN 0.431 nan 8.230 nan 0.000 0.412 33 D N 1.932 122.259 120.400 -0.122 0.000 3.845 33 D HA -0.276 4.404 4.640 0.067 0.000 0.144 33 D C 0.390 176.716 176.300 0.043 0.000 0.889 33 D CA 2.130 56.107 54.000 -0.038 0.000 1.096 33 D CB -0.282 40.557 40.800 0.066 0.000 0.515 33 D HN 0.935 nan 8.370 nan 0.000 0.525 34 D N 0.829 121.307 120.400 0.129 0.000 2.615 34 D HA 0.200 4.880 4.640 0.067 0.000 0.236 34 D C -0.464 175.928 176.300 0.152 0.000 1.233 34 D CA 0.023 54.149 54.000 0.210 0.000 0.829 34 D CB -0.043 40.831 40.800 0.123 0.000 1.024 34 D HN 0.140 nan 8.370 nan 0.000 0.490 35 T N -0.634 114.015 114.554 0.158 0.000 2.900 35 T HA 0.509 4.899 4.350 0.067 0.000 0.295 35 T C -0.708 173.974 174.700 -0.031 0.000 1.044 35 T CA -0.635 61.432 62.100 -0.055 0.000 0.995 35 T CB 2.565 71.287 68.868 -0.243 0.000 1.072 35 T HN -0.119 nan 8.240 nan 0.000 0.473 36 V N 2.977 122.752 119.914 -0.231 0.000 2.487 36 V HA 0.476 4.636 4.120 0.067 0.000 0.298 36 V C -1.369 174.531 176.094 -0.322 0.000 1.028 36 V CA -0.875 61.334 62.300 -0.151 0.000 0.860 36 V CB 1.147 32.855 31.823 -0.190 0.000 0.991 36 V HN 0.831 nan 8.190 nan 0.000 0.427 37 Y N 3.664 123.889 120.300 -0.126 0.000 2.387 37 Y HA 0.724 5.317 4.550 0.071 0.000 0.330 37 Y C 0.494 176.262 175.900 -0.221 0.000 1.133 37 Y CA -0.519 57.475 58.100 -0.177 0.000 1.152 37 Y CB 1.785 40.122 38.460 -0.205 0.000 1.215 37 Y HN 0.865 nan 8.280 nan 0.000 0.466 38 C N 0.601 119.830 119.300 -0.119 0.000 3.312 38 C HA 0.558 5.058 4.460 0.067 0.000 0.332 38 C C -3.141 171.676 174.990 -0.288 0.000 1.340 38 C CA -2.587 56.302 59.018 -0.214 0.000 1.265 38 C CB 1.487 29.098 27.740 -0.216 0.000 1.563 38 C HN 0.498 nan 8.230 nan 0.000 0.471 39 P HA 0.203 nan 4.420 nan 0.000 0.264 39 P C 0.861 177.912 177.300 -0.415 0.000 1.193 39 P CA 0.164 62.883 63.100 -0.634 0.000 0.763 39 P CB 0.488 31.466 31.700 -1.203 0.000 0.810 40 R N 4.673 125.018 120.500 -0.259 0.000 2.148 40 R HA -0.167 4.213 4.340 0.067 0.000 0.227 40 R C 1.606 177.890 176.300 -0.027 0.000 1.103 40 R CA 1.385 57.379 56.100 -0.175 0.000 0.983 40 R CB -0.994 29.140 30.300 -0.278 0.000 0.874 40 R HN 0.629 nan 8.270 nan 0.000 0.451 41 H N 0.152 119.215 119.070 -0.011 0.000 2.567 41 H HA 0.023 4.619 4.556 0.066 0.000 0.276 41 H C 1.548 176.957 175.328 0.135 0.000 1.016 41 H CA 0.673 56.846 56.048 0.208 0.000 1.186 41 H CB 0.074 29.955 29.762 0.198 0.000 1.351 41 H HN 0.170 nan 8.280 nan 0.000 0.605 42 V N 2.399 122.342 119.914 0.049 0.000 2.759 42 V HA -0.147 4.013 4.120 0.067 0.000 0.256 42 V C 2.183 178.364 176.094 0.145 0.000 1.080 42 V CA 1.177 63.528 62.300 0.084 0.000 1.101 42 V CB -0.654 31.170 31.823 0.002 0.000 0.698 42 V HN 0.648 nan 8.190 nan 0.000 0.477 43 I N -2.276 118.409 120.570 0.191 0.000 3.735 43 I HA 0.166 4.376 4.170 0.067 0.000 0.310 43 I C 0.896 177.074 176.117 0.102 0.000 1.270 43 I CA -0.256 61.125 61.300 0.135 0.000 1.207 43 I CB -0.946 37.152 38.000 0.162 0.000 1.013 43 I HN 0.163 nan 8.210 nan 0.000 0.452 44 C N 1.320 120.709 119.300 0.148 0.000 2.365 44 C HA 0.660 5.161 4.460 0.067 0.000 0.374 44 C C 1.476 176.489 174.990 0.038 0.000 1.318 44 C CA 0.457 59.521 59.018 0.076 0.000 2.239 44 C CB 1.533 29.343 27.740 0.117 0.000 2.144 44 C HN 0.716 nan 8.230 nan 0.000 0.581 45 T N -1.768 112.789 114.554 0.006 0.000 2.442 45 T HA 0.539 4.929 4.350 0.067 0.000 0.196 45 T C 0.984 175.682 174.700 -0.004 0.000 0.744 45 T CA 0.405 62.504 62.100 -0.002 0.000 1.320 45 T CB 0.178 69.035 68.868 -0.018 0.000 1.899 45 T HN 0.635 nan 8.240 nan 0.000 0.464 46 A N 0.853 123.667 122.820 -0.010 0.000 1.855 46 A HA 0.210 4.571 4.320 0.067 0.000 0.213 46 A C 1.978 179.552 177.584 -0.016 0.000 1.195 46 A CA 1.351 53.382 52.037 -0.010 0.000 0.610 46 A CB -0.883 18.112 19.000 -0.009 0.000 0.837 46 A HN 0.759 nan 8.150 nan 0.000 0.444 47 E N -0.027 120.160 120.200 -0.022 0.000 2.431 47 E HA 0.049 4.439 4.350 0.067 0.000 0.200 47 E C 0.936 177.512 176.600 -0.039 0.000 0.995 47 E CA 0.336 56.720 56.400 -0.027 0.000 0.915 47 E CB -0.062 29.622 29.700 -0.026 0.000 0.930 47 E HN 0.408 nan 8.360 nan 0.000 0.496 48 D N 0.623 120.995 120.400 -0.046 0.000 2.190 48 D HA -0.169 4.511 4.640 0.067 0.000 0.200 48 D C 1.477 177.731 176.300 -0.078 0.000 0.992 48 D CA 1.099 55.055 54.000 -0.073 0.000 0.854 48 D CB -0.059 40.699 40.800 -0.069 0.000 0.936 48 D HN 0.264 nan 8.370 nan 0.000 0.462 49 M N -0.480 119.094 119.600 -0.044 0.000 2.460 49 M HA -0.073 4.447 4.480 0.067 0.000 0.263 49 M C 1.903 178.187 176.300 -0.027 0.000 1.071 49 M CA 0.432 55.713 55.300 -0.031 0.000 1.096 49 M CB 0.139 32.720 32.600 -0.032 0.000 1.408 49 M HN 0.028 nan 8.290 nan 0.000 0.463 50 L N -0.325 120.879 121.223 -0.031 0.000 2.202 50 L HA 0.060 4.440 4.340 0.067 0.000 0.205 50 L C 0.892 177.747 176.870 -0.025 0.000 1.083 50 L CA 1.614 56.440 54.840 -0.023 0.000 0.790 50 L CB 0.131 42.178 42.059 -0.021 0.000 0.942 50 L HN 0.227 nan 8.230 nan 0.000 0.452 51 N N -0.170 118.503 118.700 -0.045 0.000 2.628 51 N HA 0.207 4.987 4.740 0.067 0.000 0.299 51 N C -2.544 172.906 175.510 -0.100 0.000 1.834 51 N CA -0.896 52.124 53.050 -0.051 0.000 0.871 51 N CB 0.696 39.159 38.487 -0.040 0.000 1.377 51 N HN 0.154 nan 8.380 nan 0.000 0.493 52 P HA 0.013 nan 4.420 nan 0.000 0.268 52 P C -1.128 175.958 177.300 -0.356 0.000 1.205 52 P CA 0.064 62.951 63.100 -0.355 0.000 0.771 52 P CB 0.822 32.132 31.700 -0.650 0.000 0.858 53 N N 2.606 121.129 118.700 -0.295 0.000 2.621 53 N HA 0.078 4.858 4.740 0.067 0.000 0.237 53 N C 0.592 175.996 175.510 -0.177 0.000 0.997 53 N CA -0.404 52.557 53.050 -0.150 0.000 0.918 53 N CB 0.249 38.694 38.487 -0.070 0.000 1.122 53 N HN 0.258 nan 8.380 nan 0.000 0.510 54 Y N 1.590 121.909 120.300 0.031 0.000 2.224 54 Y HA -0.195 4.396 4.550 0.069 0.000 0.289 54 Y C 2.349 178.270 175.900 0.034 0.000 1.146 54 Y CA 1.424 59.548 58.100 0.039 0.000 1.182 54 Y CB 0.166 38.658 38.460 0.052 0.000 0.983 54 Y HN 0.618 nan 8.280 nan 0.000 0.524 55 E N 0.475 120.769 120.200 0.156 0.000 2.031 55 E HA -0.267 4.123 4.350 0.067 0.000 0.193 55 E C 1.695 178.334 176.600 0.065 0.000 0.994 55 E CA 1.691 58.154 56.400 0.104 0.000 0.800 55 E CB -0.196 29.550 29.700 0.077 0.000 0.752 55 E HN 0.425 nan 8.360 nan 0.000 0.447 56 D N -0.067 120.352 120.400 0.031 0.000 2.092 56 D HA -0.157 4.523 4.640 0.067 0.000 0.193 56 D C 2.141 178.438 176.300 -0.004 0.000 0.994 56 D CA 1.300 55.303 54.000 0.005 0.000 0.828 56 D CB -0.122 40.667 40.800 -0.018 0.000 0.963 56 D HN 0.206 nan 8.370 nan 0.000 0.450 57 L N -0.223 120.986 121.223 -0.024 0.000 2.042 57 L HA -0.170 4.210 4.340 0.067 0.000 0.210 57 L C 2.358 179.230 176.870 0.004 0.000 1.076 57 L CA 0.582 55.403 54.840 -0.033 0.000 0.749 57 L CB -0.389 41.626 42.059 -0.074 0.000 0.893 57 L HN 0.220 nan 8.230 nan 0.000 0.432 58 L N -0.505 120.752 121.223 0.057 0.000 2.109 58 L HA -0.141 4.239 4.340 0.067 0.000 0.207 58 L C 2.224 179.130 176.870 0.061 0.000 1.086 58 L CA 1.391 56.273 54.840 0.070 0.000 0.760 58 L CB -0.434 41.703 42.059 0.130 0.000 0.910 58 L HN 0.082 nan 8.230 nan 0.000 0.437 59 I N 0.066 120.673 120.570 0.063 0.000 2.423 59 I HA -0.250 3.961 4.170 0.067 0.000 0.254 59 I C 2.281 178.416 176.117 0.031 0.000 1.151 59 I CA 1.370 62.708 61.300 0.063 0.000 1.421 59 I CB -0.451 37.576 38.000 0.045 0.000 1.079 59 I HN 0.275 nan 8.210 nan 0.000 0.431 60 R N 0.305 120.802 120.500 -0.004 0.000 2.323 60 R HA 0.048 4.428 4.340 0.067 0.000 0.198 60 R C 0.203 176.453 176.300 -0.083 0.000 0.988 60 R CA 0.270 56.348 56.100 -0.036 0.000 1.041 60 R CB -0.087 30.185 30.300 -0.046 0.000 0.926 60 R HN 0.186 nan 8.270 nan 0.000 0.476 61 K N 0.855 121.197 120.400 -0.097 0.000 2.221 61 K HA 0.305 4.665 4.320 0.067 0.000 0.243 61 K C 0.038 176.554 176.600 -0.140 0.000 0.968 61 K CA -0.415 55.738 56.287 -0.224 0.000 0.846 61 K CB 2.079 34.347 32.500 -0.386 0.000 1.141 61 K HN -0.030 nan 8.250 nan 0.000 0.434 62 S N -0.118 115.421 115.700 -0.268 0.000 2.677 62 S HA 0.297 4.807 4.470 0.067 0.000 0.304 62 S C 0.672 175.266 174.600 -0.010 0.000 1.108 62 S CA -0.697 57.426 58.200 -0.128 0.000 0.944 62 S CB 1.193 64.057 63.200 -0.559 0.000 1.127 62 S HN 0.452 nan 8.310 nan 0.000 0.511 63 N N 1.711 120.576 118.700 0.274 0.000 2.137 63 N HA -0.160 4.620 4.740 0.067 0.000 0.190 63 N C 1.541 177.201 175.510 0.249 0.000 1.017 63 N CA 1.881 55.165 53.050 0.390 0.000 0.859 63 N CB -0.810 37.850 38.487 0.288 0.000 1.002 63 N HN 0.869 nan 8.380 nan 0.000 0.428 64 H N -1.590 117.534 119.070 0.089 0.000 2.555 64 H HA 0.276 4.873 4.556 0.067 0.000 0.269 64 H C 1.293 176.590 175.328 -0.051 0.000 0.988 64 H CA 0.342 56.406 56.048 0.026 0.000 1.178 64 H CB -0.282 29.483 29.762 0.006 0.000 1.373 64 H HN -0.017 nan 8.280 nan 0.000 0.588 65 S N 0.226 115.730 115.700 -0.327 0.000 2.453 65 S HA 0.032 4.543 4.470 0.067 0.000 0.231 65 S C 0.054 174.368 174.600 -0.477 0.000 1.005 65 S CA 0.211 58.133 58.200 -0.464 0.000 0.949 65 S CB -0.241 62.533 63.200 -0.710 0.000 0.774 65 S HN 0.185 nan 8.310 nan 0.000 0.510 66 F N 1.230 121.129 119.950 -0.084 0.000 2.405 66 F HA 0.430 4.998 4.527 0.068 0.000 0.355 66 F C 0.002 175.767 175.800 -0.059 0.000 1.121 66 F CA -0.723 57.229 58.000 -0.080 0.000 1.112 66 F CB 0.673 39.615 39.000 -0.097 0.000 1.126 66 F HN -0.053 nan 8.300 nan 0.000 0.481 67 L N 5.412 126.704 121.223 0.116 0.000 2.297 67 L HA 0.502 4.882 4.340 0.067 0.000 0.277 67 L C -1.152 175.724 176.870 0.010 0.000 1.040 67 L CA -0.588 54.278 54.840 0.042 0.000 0.867 67 L CB 0.541 42.608 42.059 0.014 0.000 1.244 67 L HN 0.317 nan 8.230 nan 0.000 0.433 68 V N 4.660 124.554 119.914 -0.035 0.000 2.383 68 V HA 0.294 4.454 4.120 0.067 0.000 0.275 68 V C -0.065 175.945 176.094 -0.140 0.000 1.036 68 V CA -0.414 61.819 62.300 -0.112 0.000 0.889 68 V CB 1.528 33.234 31.823 -0.195 0.000 0.985 68 V HN 0.699 nan 8.190 nan 0.000 0.459 69 Q N 3.378 123.105 119.800 -0.122 0.000 2.341 69 Q HA 0.674 5.054 4.340 0.067 0.000 0.268 69 Q C -0.298 175.637 176.000 -0.109 0.000 1.013 69 Q CA -0.545 55.197 55.803 -0.102 0.000 0.798 69 Q CB 1.629 30.339 28.738 -0.046 0.000 1.253 69 Q HN 0.895 nan 8.270 nan 0.000 0.457 70 A N 3.867 126.606 122.820 -0.135 0.000 3.000 70 A HA 0.643 5.003 4.320 0.067 0.000 0.315 70 A C 0.811 178.414 177.584 0.033 0.000 1.434 70 A CA 0.416 52.418 52.037 -0.058 0.000 1.108 70 A CB -0.618 18.294 19.000 -0.147 0.000 1.171 70 A HN 1.105 nan 8.150 nan 0.000 0.524 71 G N 2.721 111.544 108.800 0.037 0.000 2.588 71 G HA2 -0.401 3.599 3.960 0.067 0.000 0.273 71 G HA3 -0.401 3.599 3.960 0.067 0.000 0.273 71 G C 0.789 175.705 174.900 0.026 0.000 1.211 71 G CA 0.917 46.044 45.100 0.045 0.000 0.958 71 G HN 1.396 nan 8.290 nan 0.000 0.543 72 N N 0.033 118.750 118.700 0.027 0.000 2.356 72 N HA 0.342 5.122 4.740 0.067 0.000 0.178 72 N C 0.772 176.286 175.510 0.006 0.000 1.075 72 N CA 0.970 54.030 53.050 0.017 0.000 0.889 72 N CB 0.311 38.811 38.487 0.021 0.000 0.999 72 N HN 0.739 nan 8.380 nan 0.000 0.464 73 V N 1.643 121.560 119.914 0.005 0.000 2.686 73 V HA 0.120 4.280 4.120 0.067 0.000 0.295 73 V C 0.048 176.111 176.094 -0.051 0.000 1.055 73 V CA -0.450 61.843 62.300 -0.011 0.000 1.050 73 V CB 1.273 33.101 31.823 0.008 0.000 0.984 73 V HN 0.306 nan 8.190 nan 0.000 0.482 74 Q N 3.318 123.086 119.800 -0.054 0.000 2.257 74 Q HA 0.499 4.879 4.340 0.067 0.000 0.255 74 Q C -1.041 174.889 176.000 -0.116 0.000 0.920 74 Q CA -0.767 54.990 55.803 -0.077 0.000 0.927 74 Q CB 1.965 30.676 28.738 -0.046 0.000 1.229 74 Q HN 0.435 nan 8.270 nan 0.000 0.433 75 L N 2.136 123.249 121.223 -0.183 0.000 2.282 75 L HA 0.364 4.744 4.340 0.067 0.000 0.288 75 L C 0.323 177.104 176.870 -0.148 0.000 1.033 75 L CA -0.043 54.651 54.840 -0.242 0.000 0.807 75 L CB 1.175 42.942 42.059 -0.487 0.000 1.209 75 L HN 0.395 nan 8.230 nan 0.000 0.423 76 R N 2.557 122.999 120.500 -0.098 0.000 2.216 76 R HA 0.380 4.760 4.340 0.067 0.000 0.332 76 R C -0.743 175.534 176.300 -0.038 0.000 1.056 76 R CA -0.408 55.665 56.100 -0.044 0.000 0.901 76 R CB 0.994 31.282 30.300 -0.021 0.000 1.039 76 R HN 0.499 nan 8.270 nan 0.000 0.456 77 V N 7.985 127.895 119.914 -0.006 0.000 2.427 77 V HA 0.162 4.322 4.120 0.067 0.000 0.268 77 V C 0.688 176.809 176.094 0.046 0.000 1.046 77 V CA -0.057 62.248 62.300 0.008 0.000 0.970 77 V CB 0.460 32.314 31.823 0.051 0.000 1.001 77 V HN 0.833 nan 8.190 nan 0.000 0.476 78 I N 4.849 125.429 120.570 0.016 0.000 3.856 78 I HA 0.802 5.012 4.170 0.067 0.000 0.333 78 I C 0.429 176.547 176.117 0.001 0.000 1.525 78 I CA 0.137 61.448 61.300 0.018 0.000 1.173 78 I CB -0.252 37.751 38.000 0.006 0.000 1.175 78 I HN 0.831 nan 8.210 nan 0.000 0.424 79 G N 1.859 110.662 108.800 0.005 0.000 2.343 79 G HA2 0.236 4.236 3.960 0.067 0.000 0.298 79 G HA3 0.236 4.236 3.960 0.067 0.000 0.298 79 G C -1.406 173.467 174.900 -0.044 0.000 1.644 79 G CA -0.669 44.391 45.100 -0.068 0.000 0.958 79 G HN 0.674 nan 8.290 nan 0.000 0.702 80 H N -1.594 117.449 119.070 -0.046 0.000 3.016 80 H HA 0.890 5.486 4.556 0.066 0.000 0.362 80 H C -0.493 174.793 175.328 -0.069 0.000 1.233 80 H CA -0.474 55.510 56.048 -0.108 0.000 1.124 80 H CB 1.912 31.601 29.762 -0.121 0.000 1.850 80 H HN 1.547 nan 8.280 nan 0.000 0.549 81 S N 1.569 117.325 115.700 0.093 0.000 2.567 81 S HA 0.417 4.927 4.470 0.067 0.000 0.270 81 S C -0.931 173.685 174.600 0.026 0.000 1.152 81 S CA -1.096 57.145 58.200 0.068 0.000 0.835 81 S CB 2.222 65.422 63.200 0.000 0.000 1.115 81 S HN 0.847 nan 8.310 nan 0.000 0.459 82 M N 2.122 121.745 119.600 0.038 0.000 2.205 82 M HA 0.521 5.041 4.480 0.067 0.000 0.344 82 M C -1.008 175.293 176.300 0.001 0.000 1.085 82 M CA -0.176 55.129 55.300 0.009 0.000 1.001 82 M CB 1.580 34.202 32.600 0.037 0.000 1.626 82 M HN 0.856 nan 8.290 nan 0.000 0.442 83 Q N 5.247 125.037 119.800 -0.016 0.000 2.363 83 Q HA 0.315 4.695 4.340 0.067 0.000 0.265 83 Q C -0.457 175.523 176.000 -0.034 0.000 1.032 83 Q CA -0.402 55.397 55.803 -0.008 0.000 0.746 83 Q CB 0.751 29.502 28.738 0.020 0.000 1.237 83 Q HN 1.121 nan 8.270 nan 0.000 0.475 84 N N 1.467 120.148 118.700 -0.033 0.000 1.347 84 N HA -0.297 4.483 4.740 0.067 0.000 0.141 84 N C 0.191 175.655 175.510 -0.077 0.000 0.677 84 N CA 2.008 55.029 53.050 -0.048 0.000 1.016 84 N CB -1.176 37.270 38.487 -0.068 0.000 1.268 84 N HN 0.700 nan 8.380 nan 0.000 0.487 85 C N 1.108 120.342 119.300 -0.109 0.000 2.625 85 C HA 0.415 4.915 4.460 0.067 0.000 0.285 85 C C 0.533 175.467 174.990 -0.093 0.000 1.279 85 C CA -0.356 58.586 59.018 -0.127 0.000 1.698 85 C CB -1.263 26.408 27.740 -0.115 0.000 1.821 85 C HN 0.216 nan 8.230 nan 0.000 0.600 86 L N -0.114 121.050 121.223 -0.099 0.000 2.304 86 L HA 0.648 5.028 4.340 0.067 0.000 0.268 86 L C -0.148 176.661 176.870 -0.102 0.000 1.010 86 L CA -0.578 54.205 54.840 -0.095 0.000 0.813 86 L CB 0.718 42.738 42.059 -0.065 0.000 1.315 86 L HN 0.015 nan 8.230 nan 0.000 0.445 87 L N 1.628 122.768 121.223 -0.137 0.000 2.346 87 L HA 0.587 4.967 4.340 0.067 0.000 0.274 87 L C -0.390 176.352 176.870 -0.214 0.000 1.007 87 L CA -0.849 53.886 54.840 -0.174 0.000 0.818 87 L CB 1.654 43.552 42.059 -0.268 0.000 1.284 87 L HN 0.425 nan 8.230 nan 0.000 0.424 88 R N 4.354 124.722 120.500 -0.221 0.000 2.275 88 R HA 0.506 4.887 4.340 0.067 0.000 0.326 88 R C -1.163 174.957 176.300 -0.299 0.000 0.973 88 R CA -0.560 55.342 56.100 -0.329 0.000 0.854 88 R CB 1.231 31.392 30.300 -0.232 0.000 1.156 88 R HN 0.529 nan 8.270 nan 0.000 0.487 89 L N 2.936 123.944 121.223 -0.357 0.000 2.272 89 L HA 0.421 4.801 4.340 0.067 0.000 0.289 89 L C 0.574 177.317 176.870 -0.212 0.000 1.032 89 L CA -0.532 54.132 54.840 -0.293 0.000 0.810 89 L CB 1.264 43.103 42.059 -0.366 0.000 1.205 89 L HN 0.309 nan 8.230 nan 0.000 0.422 90 K N 3.307 123.628 120.400 -0.132 0.000 2.144 90 K HA 0.627 4.987 4.320 0.067 0.000 0.270 90 K C -0.763 175.797 176.600 -0.066 0.000 1.005 90 K CA -0.514 55.722 56.287 -0.085 0.000 0.932 90 K CB 1.639 34.106 32.500 -0.056 0.000 1.021 90 K HN 0.481 nan 8.250 nan 0.000 0.462 91 V N 0.378 120.270 119.914 -0.038 0.000 3.078 91 V HA 0.276 4.436 4.120 0.067 0.000 0.311 91 V C 0.398 176.498 176.094 0.010 0.000 1.138 91 V CA -0.658 61.614 62.300 -0.046 0.000 1.007 91 V CB 1.747 33.484 31.823 -0.143 0.000 1.045 91 V HN 0.954 nan 8.190 nan 0.000 0.432 92 D N 0.695 121.097 120.400 0.003 0.000 2.263 92 D HA -0.032 4.648 4.640 0.067 0.000 0.208 92 D C 0.715 177.057 176.300 0.070 0.000 0.971 92 D CA 1.230 55.247 54.000 0.029 0.000 0.867 92 D CB -0.283 40.525 40.800 0.014 0.000 0.929 92 D HN 0.662 nan 8.370 nan 0.000 0.492 93 T N -0.299 114.323 114.554 0.114 0.000 2.855 93 T HA 0.411 4.802 4.350 0.067 0.000 0.281 93 T C -0.620 174.316 174.700 0.393 0.000 1.007 93 T CA -0.767 61.466 62.100 0.222 0.000 1.009 93 T CB 1.861 70.886 68.868 0.261 0.000 0.983 93 T HN 0.007 nan 8.240 nan 0.000 0.455 94 S N 2.965 118.822 115.700 0.262 0.000 2.422 94 S HA 0.201 4.711 4.470 0.067 0.000 0.298 94 S C 0.219 174.777 174.600 -0.070 0.000 1.118 94 S CA -0.840 57.451 58.200 0.152 0.000 1.083 94 S CB -0.041 63.189 63.200 0.049 0.000 0.971 94 S HN 0.638 nan 8.310 nan 0.000 0.478 95 N N 6.011 124.329 118.700 -0.636 0.000 2.256 95 N HA 0.014 4.794 4.740 0.067 0.000 0.277 95 N C -1.747 173.410 175.510 -0.589 0.000 1.362 95 N CA -1.172 51.032 53.050 -1.409 0.000 0.861 95 N CB 0.937 38.173 38.487 -2.085 0.000 1.136 95 N HN 0.409 nan 8.380 nan 0.000 0.492 96 P HA -0.097 nan 4.420 nan 0.000 0.220 96 P C 0.313 177.511 177.300 -0.171 0.000 1.148 96 P CA 1.457 64.448 63.100 -0.181 0.000 0.803 96 P CB 0.242 31.884 31.700 -0.096 0.000 0.782 97 K N -1.326 118.936 120.400 -0.230 0.000 2.404 97 K HA 0.112 4.472 4.320 0.067 0.000 0.194 97 K C 0.160 176.669 176.600 -0.152 0.000 1.023 97 K CA 0.084 56.277 56.287 -0.156 0.000 1.094 97 K CB -0.349 32.072 32.500 -0.131 0.000 0.841 97 K HN 0.091 nan 8.250 nan 0.000 0.523 98 T N 4.558 118.990 114.554 -0.204 0.000 2.866 98 T HA 0.005 4.395 4.350 0.067 0.000 0.293 98 T C -1.780 172.914 174.700 -0.010 0.000 1.005 98 T CA -0.621 61.404 62.100 -0.126 0.000 1.162 98 T CB 0.294 69.099 68.868 -0.104 0.000 0.968 98 T HN 0.190 nan 8.240 nan 0.000 0.530 99 P HA 0.364 nan 4.420 nan 0.000 0.284 99 P C -0.597 176.813 177.300 0.184 0.000 1.287 99 P CA -0.983 62.166 63.100 0.083 0.000 0.824 99 P CB 1.136 32.870 31.700 0.057 0.000 1.180 100 K N 0.579 121.042 120.400 0.106 0.000 2.382 100 K HA 0.267 4.627 4.320 0.067 0.000 0.275 100 K C -0.135 176.561 176.600 0.161 0.000 1.009 100 K CA 0.465 56.793 56.287 0.069 0.000 0.970 100 K CB -0.027 32.479 32.500 0.010 0.000 0.934 100 K HN 0.589 nan 8.250 nan 0.000 0.479 101 Y N -1.155 119.133 120.300 -0.020 0.000 2.788 101 Y HA 0.505 5.093 4.550 0.064 0.000 0.335 101 Y C -1.607 174.268 175.900 -0.043 0.000 1.287 101 Y CA -1.431 56.667 58.100 -0.002 0.000 1.068 101 Y CB 1.289 39.851 38.460 0.171 0.000 1.340 101 Y HN 0.600 nan 8.280 nan 0.000 0.449 102 K N 0.714 121.248 120.400 0.223 0.000 2.607 102 K HA 0.545 4.905 4.320 0.067 0.000 0.287 102 K C -2.243 174.598 176.600 0.401 0.000 0.996 102 K CA -0.846 55.468 56.287 0.044 0.000 0.876 102 K CB 2.091 34.567 32.500 -0.040 0.000 1.496 102 K HN 0.715 nan 8.250 nan 0.000 0.415 103 F N 1.257 121.306 119.950 0.165 0.000 2.436 103 F HA 0.520 5.084 4.527 0.061 0.000 0.340 103 F C -0.208 175.626 175.800 0.056 0.000 1.113 103 F CA -1.254 56.819 58.000 0.122 0.000 1.022 103 F CB 2.258 41.289 39.000 0.051 0.000 1.128 103 F HN 0.069 nan 8.300 nan 0.000 0.466 104 V N 3.154 123.211 119.914 0.238 0.000 3.001 104 V HA 0.484 4.645 4.120 0.067 0.000 0.314 104 V C -0.675 175.488 176.094 0.115 0.000 1.099 104 V CA -1.084 61.295 62.300 0.131 0.000 0.989 104 V CB 2.489 34.359 31.823 0.078 0.000 1.040 104 V HN 0.673 nan 8.190 nan 0.000 0.434 105 R N 2.080 122.648 120.500 0.115 0.000 2.275 105 R HA 0.557 4.937 4.340 0.067 0.000 0.326 105 R C -0.726 175.704 176.300 0.216 0.000 0.973 105 R CA -0.532 55.679 56.100 0.185 0.000 0.854 105 R CB 0.956 31.317 30.300 0.103 0.000 1.156 105 R HN 0.703 nan 8.270 nan 0.000 0.487 106 I N 2.536 123.245 120.570 0.232 0.000 2.938 106 I HA -0.021 4.190 4.170 0.067 0.000 0.285 106 I C -0.207 175.990 176.117 0.134 0.000 1.182 106 I CA 0.466 61.822 61.300 0.093 0.000 1.388 106 I CB 0.835 38.808 38.000 -0.045 0.000 1.390 106 I HN 0.582 nan 8.210 nan 0.000 0.600 107 Q N 6.241 126.098 119.800 0.094 0.000 2.248 107 Q HA 0.472 4.853 4.340 0.067 0.000 0.263 107 Q C -2.323 173.724 176.000 0.078 0.000 1.007 107 Q CA -2.235 53.637 55.803 0.114 0.000 0.877 107 Q CB 0.657 29.455 28.738 0.101 0.000 1.315 107 Q HN 0.353 nan 8.270 nan 0.000 0.454 108 P HA 0.049 nan 4.420 nan 0.000 0.265 108 P C 0.618 177.924 177.300 0.010 0.000 1.193 108 P CA 1.171 64.290 63.100 0.031 0.000 0.765 108 P CB 0.353 32.058 31.700 0.007 0.000 0.823 109 G N 1.466 110.252 108.800 -0.024 0.000 2.268 109 G HA2 -0.235 3.766 3.960 0.067 0.000 0.240 109 G HA3 -0.235 3.766 3.960 0.067 0.000 0.240 109 G C 0.172 175.058 174.900 -0.024 0.000 1.010 109 G CA -0.307 44.770 45.100 -0.037 0.000 0.618 109 G HN 0.571 nan 8.290 nan 0.000 0.516 110 Q N 1.108 120.911 119.800 0.005 0.000 2.312 110 Q HA 0.544 4.925 4.340 0.067 0.000 0.236 110 Q C 0.580 176.586 176.000 0.010 0.000 0.965 110 Q CA 0.519 56.336 55.803 0.023 0.000 0.894 110 Q CB 1.064 29.829 28.738 0.044 0.000 1.225 110 Q HN 0.541 nan 8.270 nan 0.000 0.478 111 T N -1.415 113.141 114.554 0.003 0.000 2.950 111 T HA 0.797 5.187 4.350 0.067 0.000 0.288 111 T C -0.613 174.107 174.700 0.033 0.000 1.035 111 T CA -0.736 61.298 62.100 -0.110 0.000 1.028 111 T CB 0.842 69.608 68.868 -0.170 0.000 1.109 111 T HN 0.526 nan 8.240 nan 0.000 0.514 112 F N -2.016 117.840 119.950 -0.156 0.000 2.741 112 F HA 0.767 5.332 4.527 0.064 0.000 0.313 112 F C -0.914 174.712 175.800 -0.291 0.000 1.153 112 F CA -1.306 56.584 58.000 -0.183 0.000 0.931 112 F CB 0.929 39.820 39.000 -0.182 0.000 1.335 112 F HN 0.573 nan 8.300 nan 0.000 0.460 113 S N 0.866 116.419 115.700 -0.246 0.000 2.541 113 S HA 0.760 5.271 4.470 0.067 0.000 0.283 113 S C -0.835 173.553 174.600 -0.354 0.000 1.196 113 S CA -0.682 57.216 58.200 -0.503 0.000 1.062 113 S CB 1.744 64.443 63.200 -0.835 0.000 1.009 113 S HN 0.543 nan 8.310 nan 0.000 0.502 114 V N 3.315 123.008 119.914 -0.369 0.000 2.540 114 V HA 0.430 4.590 4.120 0.067 0.000 0.302 114 V C -0.773 175.227 176.094 -0.156 0.000 1.035 114 V CA -0.739 61.453 62.300 -0.180 0.000 0.873 114 V CB 1.633 33.145 31.823 -0.518 0.000 0.992 114 V HN 0.697 nan 8.190 nan 0.000 0.428 115 L N 5.323 126.652 121.223 0.178 0.000 2.297 115 L HA 0.743 5.123 4.340 0.067 0.000 0.277 115 L C 0.611 177.540 176.870 0.099 0.000 1.040 115 L CA -0.123 54.809 54.840 0.154 0.000 0.867 115 L CB 0.638 42.836 42.059 0.232 0.000 1.244 115 L HN 0.756 nan 8.230 nan 0.000 0.433 116 A N 4.456 127.302 122.820 0.043 0.000 2.524 116 A HA 0.443 4.803 4.320 0.067 0.000 0.250 116 A C -0.126 177.481 177.584 0.039 0.000 1.078 116 A CA -0.044 52.030 52.037 0.062 0.000 0.761 116 A CB -0.365 18.713 19.000 0.129 0.000 1.012 116 A HN 0.792 nan 8.150 nan 0.000 0.500 117 C N 1.403 120.621 119.300 -0.137 0.000 2.802 117 C HA 0.790 5.291 4.460 0.067 0.000 0.307 117 C C -1.065 173.602 174.990 -0.539 0.000 1.222 117 C CA -0.542 58.389 59.018 -0.145 0.000 1.580 117 C CB 1.026 28.739 27.740 -0.045 0.000 2.119 117 C HN 0.796 nan 8.230 nan 0.000 0.479 118 Y N 1.390 121.747 120.300 0.095 0.000 2.433 118 Y HA 0.357 4.948 4.550 0.068 0.000 0.337 118 Y C 0.508 176.445 175.900 0.063 0.000 1.026 118 Y CA -0.643 57.508 58.100 0.085 0.000 1.037 118 Y CB 0.996 39.505 38.460 0.081 0.000 1.245 118 Y HN 0.798 nan 8.280 nan 0.000 0.443 119 N N 2.097 120.893 118.700 0.159 0.000 2.727 119 N HA -0.218 4.563 4.740 0.067 0.000 0.249 119 N C 1.076 176.629 175.510 0.072 0.000 1.048 119 N CA 1.466 54.578 53.050 0.103 0.000 0.714 119 N CB -0.972 37.582 38.487 0.112 0.000 0.959 119 N HN 1.270 nan 8.380 nan 0.000 0.544 120 G N -1.093 107.736 108.800 0.049 0.000 2.175 120 G HA2 -0.340 3.660 3.960 0.067 0.000 0.265 120 G HA3 -0.340 3.660 3.960 0.067 0.000 0.265 120 G C 0.019 174.954 174.900 0.059 0.000 0.979 120 G CA 0.900 46.023 45.100 0.038 0.000 0.663 120 G HN 0.979 nan 8.290 nan 0.000 0.533 121 S N 0.797 116.548 115.700 0.085 0.000 2.456 121 S HA 0.659 5.169 4.470 0.067 0.000 0.316 121 S C -2.461 172.207 174.600 0.114 0.000 1.089 121 S CA -1.400 56.857 58.200 0.095 0.000 1.101 121 S CB 1.727 64.988 63.200 0.101 0.000 0.995 121 S HN 0.046 nan 8.310 nan 0.000 0.468 122 P HA 0.086 nan 4.420 nan 0.000 0.263 122 P C 0.076 177.455 177.300 0.133 0.000 1.195 122 P CA 0.154 63.316 63.100 0.102 0.000 0.762 122 P CB 0.962 32.710 31.700 0.080 0.000 0.799 123 S N 2.518 118.324 115.700 0.177 0.000 2.499 123 S HA 0.391 4.901 4.470 0.067 0.000 0.225 123 S C 0.670 175.361 174.600 0.151 0.000 1.050 123 S CA 0.743 59.064 58.200 0.200 0.000 0.928 123 S CB -0.092 63.332 63.200 0.373 0.000 0.803 123 S HN 0.562 nan 8.310 nan 0.000 0.506 124 G N -0.300 108.588 108.800 0.147 0.000 2.466 124 G HA2 0.493 4.493 3.960 0.067 0.000 0.291 124 G HA3 0.493 4.493 3.960 0.067 0.000 0.291 124 G C -2.146 172.826 174.900 0.120 0.000 1.460 124 G CA 0.018 45.197 45.100 0.131 0.000 0.791 124 G HN 0.703 nan 8.290 nan 0.000 0.505 125 V N 0.615 120.596 119.914 0.111 0.000 2.808 125 V HA 0.900 5.060 4.120 0.067 0.000 0.308 125 V C -1.617 174.492 176.094 0.026 0.000 1.099 125 V CA -0.787 61.518 62.300 0.009 0.000 0.920 125 V CB 1.607 33.470 31.823 0.065 0.000 1.014 125 V HN 1.515 nan 8.190 nan 0.000 0.425 126 Y N 2.579 122.822 120.300 -0.096 0.000 2.638 126 Y HA 0.806 5.396 4.550 0.067 0.000 0.335 126 Y C -0.774 174.988 175.900 -0.231 0.000 1.155 126 Y CA -1.258 56.744 58.100 -0.164 0.000 1.046 126 Y CB 1.433 39.781 38.460 -0.187 0.000 1.303 126 Y HN 0.592 nan 8.280 nan 0.000 0.460 127 Q N 0.752 120.458 119.800 -0.156 0.000 2.230 127 Q HA 0.712 5.092 4.340 0.067 0.000 0.248 127 Q C -1.496 174.316 176.000 -0.313 0.000 0.915 127 Q CA -0.053 55.560 55.803 -0.316 0.000 0.900 127 Q CB 1.473 30.011 28.738 -0.333 0.000 1.229 127 Q HN 0.879 nan 8.270 nan 0.000 0.439 128 C N 1.796 120.765 119.300 -0.552 0.000 3.090 128 C HA 0.958 5.458 4.460 0.067 0.000 0.305 128 C C -0.936 173.622 174.990 -0.720 0.000 1.292 128 C CA -0.561 58.102 59.018 -0.592 0.000 1.482 128 C CB 1.728 28.981 27.740 -0.811 0.000 1.897 128 C HN 0.916 nan 8.230 nan 0.000 0.469 129 A N 2.130 124.651 122.820 -0.499 0.000 2.350 129 A HA 0.786 5.146 4.320 0.067 0.000 0.324 129 A C -0.520 176.903 177.584 -0.269 0.000 1.118 129 A CA -0.447 51.368 52.037 -0.371 0.000 0.783 129 A CB 0.903 19.746 19.000 -0.260 0.000 1.236 129 A HN 0.908 nan 8.150 nan 0.000 0.457 130 M N 3.207 122.732 119.600 -0.125 0.000 2.251 130 M HA 0.242 4.762 4.480 0.067 0.000 0.346 130 M C 0.269 176.535 176.300 -0.058 0.000 1.499 130 M CA -0.168 55.115 55.300 -0.029 0.000 1.128 130 M CB -0.202 32.404 32.600 0.011 0.000 1.809 130 M HN 0.608 nan 8.290 nan 0.000 0.464 131 R N 5.822 126.294 120.500 -0.048 0.000 2.679 131 R HA 0.243 4.623 4.340 0.067 0.000 0.269 131 R C -1.789 174.445 176.300 -0.110 0.000 1.076 131 R CA -1.903 54.157 56.100 -0.067 0.000 1.160 131 R CB -0.759 29.517 30.300 -0.039 0.000 1.054 131 R HN 0.452 nan 8.270 nan 0.000 0.507 132 P HA -0.139 nan 4.420 nan 0.000 0.217 132 P C 0.535 177.623 177.300 -0.354 0.000 1.148 132 P CA 1.380 64.365 63.100 -0.191 0.000 0.828 132 P CB 0.123 31.760 31.700 -0.106 0.000 0.783 133 N N -1.524 117.063 118.700 -0.189 0.000 2.362 133 N HA -0.112 4.668 4.740 0.067 0.000 0.204 133 N C -0.018 175.533 175.510 0.067 0.000 1.166 133 N CA -0.052 52.940 53.050 -0.097 0.000 0.831 133 N CB -1.391 37.132 38.487 0.060 0.000 1.008 133 N HN 0.263 nan 8.380 nan 0.000 0.472 134 H N -1.948 117.241 119.070 0.197 0.000 2.992 134 H HA -0.153 4.435 4.556 0.054 0.000 0.266 134 H C -0.266 175.295 175.328 0.388 0.000 1.200 134 H CA 1.312 57.532 56.048 0.286 0.000 1.135 134 H CB -2.617 27.349 29.762 0.341 0.000 1.282 134 H HN 0.653 nan 8.280 nan 0.000 0.351 135 T N -1.214 113.538 114.554 0.330 0.000 2.927 135 T HA 0.785 5.175 4.350 0.067 0.000 0.286 135 T C 0.710 175.498 174.700 0.146 0.000 1.040 135 T CA -0.596 61.656 62.100 0.253 0.000 1.010 135 T CB 3.043 72.004 68.868 0.155 0.000 1.177 135 T HN 0.375 nan 8.240 nan 0.000 0.546 136 I N -2.262 118.398 120.570 0.149 0.000 2.828 136 I HA 0.620 4.830 4.170 0.067 0.000 0.302 136 I C -0.883 175.325 176.117 0.151 0.000 1.101 136 I CA -1.436 59.904 61.300 0.066 0.000 1.031 136 I CB 2.407 40.397 38.000 -0.017 0.000 1.231 136 I HN 0.487 nan 8.210 nan 0.000 0.427 137 K N 3.605 124.044 120.400 0.065 0.000 2.229 137 K HA 0.474 4.834 4.320 0.067 0.000 0.247 137 K C 0.131 176.779 176.600 0.081 0.000 1.117 137 K CA -0.283 56.061 56.287 0.095 0.000 1.036 137 K CB 1.173 33.662 32.500 -0.020 0.000 1.654 137 K HN 0.896 nan 8.250 nan 0.000 0.405 138 G N -0.029 108.925 108.800 0.257 0.000 2.736 138 G HA2 0.267 4.267 3.960 0.067 0.000 0.229 138 G HA3 0.267 4.267 3.960 0.067 0.000 0.229 138 G C -0.919 173.782 174.900 -0.332 0.000 1.380 138 G CA -0.437 44.588 45.100 -0.126 0.000 1.040 138 G HN 0.278 nan 8.290 nan 0.000 0.568 139 S N -0.599 114.631 115.700 -0.784 0.000 2.721 139 S HA 0.663 5.174 4.470 0.067 0.000 0.264 139 S C -1.680 172.543 174.600 -0.628 0.000 1.161 139 S CA -0.649 57.229 58.200 -0.536 0.000 1.113 139 S CB -0.276 62.564 63.200 -0.599 0.000 1.079 139 S HN 0.322 nan 8.310 nan 0.000 0.479 140 F N 4.004 123.880 119.950 -0.124 0.000 2.569 140 F HA 0.618 5.184 4.527 0.065 0.000 0.312 140 F C -0.176 175.752 175.800 0.214 0.000 1.109 140 F CA -0.807 57.194 58.000 0.001 0.000 0.919 140 F CB 1.683 40.503 39.000 -0.299 0.000 1.211 140 F HN 0.294 nan 8.300 nan 0.000 0.446 141 L N 0.941 122.490 121.223 0.545 0.000 2.235 141 L HA 0.488 4.868 4.340 0.067 0.000 0.260 141 L C -0.292 176.838 176.870 0.434 0.000 1.025 141 L CA -1.178 53.903 54.840 0.403 0.000 0.836 141 L CB 1.606 43.811 42.059 0.244 0.000 1.395 141 L HN 0.536 nan 8.230 nan 0.000 0.443 142 N N -0.608 118.269 118.700 0.295 0.000 2.479 142 N HA 0.301 5.081 4.740 0.067 0.000 0.257 142 N C 0.705 176.419 175.510 0.340 0.000 1.232 142 N CA 1.353 54.558 53.050 0.258 0.000 0.920 142 N CB 0.613 39.198 38.487 0.163 0.000 1.105 142 N HN 0.816 nan 8.380 nan 0.000 0.444 143 G N 0.137 109.102 108.800 0.275 0.000 2.232 143 G HA2 -0.320 3.681 3.960 0.067 0.000 0.226 143 G HA3 -0.320 3.681 3.960 0.067 0.000 0.226 143 G C 0.819 175.792 174.900 0.122 0.000 0.996 143 G CA 0.429 45.695 45.100 0.277 0.000 0.626 143 G HN 0.727 nan 8.290 nan 0.000 0.509 144 S N -0.547 115.221 115.700 0.113 0.000 2.562 144 S HA 0.270 4.780 4.470 0.067 0.000 0.221 144 S C 1.323 175.947 174.600 0.041 0.000 0.975 144 S CA 0.667 58.800 58.200 -0.112 0.000 0.918 144 S CB -0.385 62.915 63.200 0.166 0.000 0.772 144 S HN 0.853 nan 8.310 nan 0.000 0.531 145 C N 2.019 121.334 119.300 0.025 0.000 2.665 145 C HA 0.553 5.053 4.460 0.067 0.000 0.416 145 C C 2.026 176.907 174.990 -0.182 0.000 1.305 145 C CA 0.642 59.583 59.018 -0.128 0.000 1.903 145 C CB -0.441 27.207 27.740 -0.155 0.000 2.704 145 C HN 0.901 nan 8.230 nan 0.000 0.629 146 G N 2.149 110.785 108.800 -0.274 0.000 2.253 146 G HA2 -0.237 3.763 3.960 0.067 0.000 0.251 146 G HA3 -0.237 3.763 3.960 0.067 0.000 0.251 146 G C 0.327 175.167 174.900 -0.099 0.000 0.998 146 G CA 0.299 45.266 45.100 -0.223 0.000 0.621 146 G HN 0.804 nan 8.290 nan 0.000 0.524 147 S N 0.398 116.095 115.700 -0.005 0.000 2.558 147 S HA 0.441 4.951 4.470 0.067 0.000 0.288 147 S C 0.728 175.436 174.600 0.180 0.000 1.318 147 S CA 0.285 58.553 58.200 0.114 0.000 1.056 147 S CB 1.443 64.805 63.200 0.269 0.000 0.853 147 S HN 1.585 nan 8.310 nan 0.000 0.505 148 V N 0.891 120.936 119.914 0.219 0.000 2.881 148 V HA 1.013 5.173 4.120 0.067 0.000 0.316 148 V C 0.417 176.808 176.094 0.495 0.000 1.070 148 V CA -0.853 61.628 62.300 0.302 0.000 0.976 148 V CB 1.481 33.457 31.823 0.255 0.000 1.038 148 V HN 0.814 nan 8.190 nan 0.000 0.446 149 G N 1.876 110.973 108.800 0.496 0.000 2.416 149 G HA2 0.847 4.847 3.960 0.067 0.000 0.329 149 G HA3 0.847 4.847 3.960 0.067 0.000 0.329 149 G C -1.224 173.885 174.900 0.348 0.000 1.173 149 G CA -0.634 44.722 45.100 0.426 0.000 0.929 149 G HN 1.529 nan 8.290 nan 0.000 0.475 150 F N -0.698 119.310 119.950 0.095 0.000 2.773 150 F HA 0.645 5.211 4.527 0.066 0.000 0.314 150 F C -1.205 174.559 175.800 -0.060 0.000 1.160 150 F CA -1.535 56.406 58.000 -0.098 0.000 0.920 150 F CB 1.394 40.215 39.000 -0.300 0.000 1.323 150 F HN 0.363 nan 8.300 nan 0.000 0.457 151 N N 0.805 119.385 118.700 -0.198 0.000 2.321 151 N HA 0.682 5.463 4.740 0.067 0.000 0.290 151 N C -1.749 173.347 175.510 -0.690 0.000 1.212 151 N CA -0.529 52.179 53.050 -0.571 0.000 0.767 151 N CB 3.022 41.317 38.487 -0.320 0.000 1.494 151 N HN 0.638 nan 8.380 nan 0.000 0.479 152 I N 0.551 120.272 120.570 -1.415 0.000 2.498 152 I HA 0.255 4.465 4.170 0.067 0.000 0.290 152 I C -0.999 174.727 176.117 -0.651 0.000 1.032 152 I CA -0.626 60.209 61.300 -0.775 0.000 1.073 152 I CB 2.206 39.912 38.000 -0.489 0.000 1.251 152 I HN 0.363 nan 8.210 nan 0.000 0.426 153 D N 5.694 125.833 120.400 -0.434 0.000 2.476 153 D HA 0.467 5.147 4.640 0.067 0.000 0.251 153 D C -0.360 175.551 176.300 -0.648 0.000 1.291 153 D CA 0.186 53.828 54.000 -0.597 0.000 0.939 153 D CB 0.730 41.181 40.800 -0.582 0.000 1.221 153 D HN 0.534 nan 8.370 nan 0.000 0.567 154 Y N 1.586 121.905 120.300 0.032 0.000 2.896 154 Y HA -0.359 4.231 4.550 0.067 0.000 0.466 154 Y C 0.637 176.545 175.900 0.013 0.000 1.199 154 Y CA 0.516 58.633 58.100 0.030 0.000 2.510 154 Y CB -1.049 37.421 38.460 0.016 0.000 1.232 154 Y HN 0.407 nan 8.280 nan 0.000 0.631 155 D N 0.092 120.602 120.400 0.184 0.000 2.538 155 D HA 0.252 4.932 4.640 0.067 0.000 0.231 155 D C -1.064 175.259 176.300 0.039 0.000 1.229 155 D CA 0.189 54.236 54.000 0.078 0.000 0.828 155 D CB 0.501 41.346 40.800 0.075 0.000 1.035 155 D HN 0.442 nan 8.370 nan 0.000 0.495 156 C N 0.844 120.158 119.300 0.024 0.000 2.319 156 C HA 0.591 5.091 4.460 0.067 0.000 0.335 156 C C -0.012 174.920 174.990 -0.097 0.000 1.274 156 C CA -0.438 58.575 59.018 -0.009 0.000 1.806 156 C CB -0.023 27.728 27.740 0.020 0.000 2.329 156 C HN -0.031 nan 8.230 nan 0.000 0.524 157 V N 6.763 126.619 119.914 -0.096 0.000 2.364 157 V HA 0.321 4.481 4.120 0.067 0.000 0.272 157 V C 0.376 176.305 176.094 -0.276 0.000 1.036 157 V CA 0.111 62.250 62.300 -0.268 0.000 0.880 157 V CB 1.481 33.030 31.823 -0.457 0.000 0.991 157 V HN 0.966 nan 8.190 nan 0.000 0.460 158 S N 5.895 121.439 115.700 -0.260 0.000 2.415 158 S HA 0.544 5.054 4.470 0.067 0.000 0.313 158 S C -0.351 174.161 174.600 -0.146 0.000 1.067 158 S CA -0.332 57.797 58.200 -0.118 0.000 1.099 158 S CB -0.126 63.017 63.200 -0.095 0.000 0.991 158 S HN 0.445 nan 8.310 nan 0.000 0.491 159 F N 1.674 121.741 119.950 0.196 0.000 2.429 159 F HA 0.243 4.809 4.527 0.064 0.000 0.348 159 F C 1.563 177.375 175.800 0.020 0.000 1.109 159 F CA -0.704 57.363 58.000 0.112 0.000 1.232 159 F CB 0.579 39.600 39.000 0.035 0.000 1.157 159 F HN 0.707 nan 8.300 nan 0.000 0.564 160 C N 0.869 120.221 119.300 0.087 0.000 4.100 160 C HA 0.416 4.916 4.460 0.067 0.000 0.393 160 C C -0.589 174.418 174.990 0.029 0.000 1.619 160 C CA -0.692 58.326 59.018 0.001 0.000 1.976 160 C CB -1.083 26.585 27.740 -0.121 0.000 2.992 160 C HN 0.724 nan 8.230 nan 0.000 0.694 161 Y N 1.206 121.395 120.300 -0.186 0.000 2.544 161 Y HA 0.723 5.309 4.550 0.061 0.000 0.342 161 Y C -1.120 174.761 175.900 -0.031 0.000 1.062 161 Y CA -1.122 56.912 58.100 -0.111 0.000 1.023 161 Y CB 1.658 39.894 38.460 -0.374 0.000 1.308 161 Y HN 0.286 nan 8.280 nan 0.000 0.457 162 M N 5.410 124.625 119.600 -0.641 0.000 2.327 162 M HA 0.336 4.856 4.480 0.067 0.000 0.298 162 M C -1.914 173.920 176.300 -0.777 0.000 1.065 162 M CA -0.761 54.250 55.300 -0.483 0.000 0.916 162 M CB 1.141 33.538 32.600 -0.338 0.000 1.630 162 M HN 0.941 nan 8.290 nan 0.000 0.442 163 H N 2.866 121.593 119.070 -0.571 0.000 2.683 163 H HA 0.316 4.911 4.556 0.065 0.000 0.339 163 H C -0.343 174.803 175.328 -0.304 0.000 1.081 163 H CA 1.024 56.791 56.048 -0.467 0.000 1.432 163 H CB 0.624 30.098 29.762 -0.480 0.000 1.462 163 H HN 0.732 nan 8.280 nan 0.000 0.557 164 H N 3.783 122.352 119.070 -0.835 0.000 3.207 164 H HA 0.154 4.751 4.556 0.069 0.000 0.237 164 H C 0.128 175.251 175.328 -0.342 0.000 0.959 164 H CA 0.546 56.364 56.048 -0.383 0.000 1.091 164 H CB 0.872 30.604 29.762 -0.051 0.000 1.447 164 H HN 0.624 nan 8.280 nan 0.000 0.477 165 M N -0.245 119.174 119.600 -0.301 0.000 2.833 165 M HA 0.411 4.932 4.480 0.067 0.000 0.270 165 M C -1.976 174.420 176.300 0.161 0.000 1.209 165 M CA -0.770 54.508 55.300 -0.036 0.000 0.826 165 M CB 3.550 36.178 32.600 0.047 0.000 1.657 165 M HN -0.086 nan 8.290 nan 0.000 0.492 166 E N 1.431 121.704 120.200 0.122 0.000 2.210 166 E HA 0.718 5.108 4.350 0.067 0.000 0.266 166 E C -1.852 174.715 176.600 -0.054 0.000 0.883 166 E CA -0.717 55.723 56.400 0.066 0.000 0.761 166 E CB 2.232 32.008 29.700 0.126 0.000 1.156 166 E HN 0.725 nan 8.360 nan 0.000 0.412 167 L N 4.934 126.074 121.223 -0.138 0.000 2.431 167 L HA 0.373 4.754 4.340 0.067 0.000 0.260 167 L C -1.606 175.212 176.870 -0.087 0.000 1.098 167 L CA -2.083 52.682 54.840 -0.125 0.000 0.800 167 L CB 0.563 42.514 42.059 -0.180 0.000 1.210 167 L HN 0.551 nan 8.230 nan 0.000 0.465 168 P HA -0.191 nan 4.420 nan 0.000 0.216 168 P C 1.159 178.438 177.300 -0.035 0.000 1.154 168 P CA 1.501 64.582 63.100 -0.030 0.000 0.865 168 P CB -0.142 31.551 31.700 -0.012 0.000 0.789 169 T N -4.928 109.600 114.554 -0.042 0.000 3.227 169 T HA 0.249 4.640 4.350 0.067 0.000 0.257 169 T C 1.475 176.136 174.700 -0.064 0.000 1.162 169 T CA 0.500 62.576 62.100 -0.039 0.000 1.051 169 T CB -1.178 67.673 68.868 -0.028 0.000 0.953 169 T HN 0.315 nan 8.240 nan 0.000 0.535 170 G N 0.652 109.392 108.800 -0.099 0.000 2.159 170 G HA2 -0.236 3.764 3.960 0.067 0.000 0.256 170 G HA3 -0.236 3.764 3.960 0.067 0.000 0.256 170 G C 0.145 174.861 174.900 -0.306 0.000 0.977 170 G CA 0.081 45.098 45.100 -0.138 0.000 0.652 170 G HN 1.332 nan 8.290 nan 0.000 0.531 171 V N -2.590 117.148 119.914 -0.293 0.000 2.973 171 V HA 0.910 5.070 4.120 0.067 0.000 0.314 171 V C 0.259 176.092 176.094 -0.435 0.000 1.066 171 V CA -1.281 60.845 62.300 -0.290 0.000 1.021 171 V CB 1.384 33.158 31.823 -0.082 0.000 1.076 171 V HN 0.327 nan 8.190 nan 0.000 0.462 172 H N 0.541 119.694 119.070 0.139 0.000 2.621 172 H HA 0.906 5.501 4.556 0.065 0.000 0.360 172 H C -0.045 175.425 175.328 0.237 0.000 1.163 172 H CA 0.187 56.375 56.048 0.232 0.000 1.194 172 H CB 1.922 31.890 29.762 0.343 0.000 1.649 172 H HN 1.183 nan 8.280 nan 0.000 0.532 173 A N 1.153 124.226 122.820 0.422 0.000 2.475 173 A HA 0.827 5.188 4.320 0.067 0.000 0.301 173 A C -0.338 177.550 177.584 0.507 0.000 1.059 173 A CA 0.037 52.321 52.037 0.412 0.000 0.710 173 A CB 1.643 20.636 19.000 -0.013 0.000 1.288 173 A HN 0.894 nan 8.150 nan 0.000 0.408 174 G N -0.631 108.460 108.800 0.484 0.000 2.570 174 G HA2 0.787 4.787 3.960 0.067 0.000 0.310 174 G HA3 0.787 4.787 3.960 0.067 0.000 0.310 174 G C -0.459 174.099 174.900 -0.568 0.000 1.266 174 G CA 0.445 45.408 45.100 -0.227 0.000 0.825 174 G HN 1.721 nan 8.290 nan 0.000 0.483 175 T N -1.854 112.237 114.554 -0.772 0.000 2.864 175 T HA 0.668 5.059 4.350 0.067 0.000 0.289 175 T C -0.685 173.737 174.700 -0.462 0.000 1.082 175 T CA 0.008 61.652 62.100 -0.759 0.000 1.009 175 T CB 1.948 70.227 68.868 -0.981 0.000 1.234 175 T HN 0.799 nan 8.240 nan 0.000 0.526 176 D N 0.238 120.281 120.400 -0.594 0.000 2.478 176 D HA 0.221 4.901 4.640 0.067 0.000 0.269 176 D C 1.015 177.070 176.300 -0.409 0.000 1.232 176 D CA -1.026 52.755 54.000 -0.366 0.000 1.059 176 D CB 0.159 40.735 40.800 -0.374 0.000 1.104 176 D HN 0.284 nan 8.370 nan 0.000 0.566 177 L N -0.440 120.483 121.223 -0.501 0.000 2.627 177 L HA 0.097 4.478 4.340 0.067 0.000 0.233 177 L C 1.143 177.658 176.870 -0.592 0.000 1.144 177 L CA 0.948 55.290 54.840 -0.830 0.000 0.892 177 L CB -1.154 39.807 42.059 -1.829 0.000 1.039 177 L HN 0.537 nan 8.230 nan 0.000 0.442 178 E N -0.666 119.345 120.200 -0.316 0.000 2.498 178 E HA 0.152 4.543 4.350 0.067 0.000 0.203 178 E C 1.219 177.725 176.600 -0.157 0.000 1.013 178 E CA 0.434 56.752 56.400 -0.136 0.000 0.927 178 E CB 0.541 30.200 29.700 -0.068 0.000 1.012 178 E HN 0.452 nan 8.360 nan 0.000 0.482 179 G N 2.818 111.466 108.800 -0.253 0.000 2.143 179 G HA2 -0.315 3.686 3.960 0.067 0.000 0.249 179 G HA3 -0.315 3.686 3.960 0.067 0.000 0.249 179 G C 0.188 174.910 174.900 -0.297 0.000 0.981 179 G CA 0.510 45.449 45.100 -0.267 0.000 0.665 179 G HN 0.174 nan 8.290 nan 0.000 0.528 180 K N 0.109 120.324 120.400 -0.308 0.000 2.227 180 K HA 0.619 4.979 4.320 0.067 0.000 0.280 180 K C 0.120 176.490 176.600 -0.384 0.000 1.041 180 K CA -0.918 55.217 56.287 -0.253 0.000 0.905 180 K CB 0.260 32.636 32.500 -0.206 0.000 1.068 180 K HN -0.038 nan 8.250 nan 0.000 0.470 181 F N 3.059 122.834 119.950 -0.291 0.000 2.545 181 F HA 0.049 4.614 4.527 0.063 0.000 0.348 181 F C 0.142 175.802 175.800 -0.233 0.000 1.163 181 F CA 0.443 58.302 58.000 -0.235 0.000 1.331 181 F CB 0.383 39.326 39.000 -0.094 0.000 1.138 181 F HN 0.443 nan 8.300 nan 0.000 0.602 182 Y N 1.824 122.262 120.300 0.230 0.000 2.336 182 Y HA 0.487 5.063 4.550 0.044 0.000 0.335 182 Y C 0.723 176.777 175.900 0.257 0.000 1.046 182 Y CA 0.033 58.256 58.100 0.205 0.000 1.198 182 Y CB 0.733 39.385 38.460 0.319 0.000 1.182 182 Y HN 0.810 nan 8.280 nan 0.000 0.502 183 G N 4.281 113.045 108.800 -0.060 0.000 2.655 183 G HA2 -0.145 3.856 3.960 0.067 0.000 0.680 183 G HA3 -0.145 3.856 3.960 0.067 0.000 0.680 183 G C -2.593 171.993 174.900 -0.523 0.000 1.302 183 G CA -0.894 43.996 45.100 -0.350 0.000 0.872 183 G HN 0.506 nan 8.290 nan 0.000 0.540 184 P HA 0.362 nan 4.420 nan 0.000 0.244 184 P C -0.308 176.602 177.300 -0.651 0.000 1.632 184 P CA -0.122 62.615 63.100 -0.605 0.000 0.944 184 P CB -0.393 31.035 31.700 -0.454 0.000 1.569 185 F N 0.874 120.698 119.950 -0.210 0.000 2.378 185 F HA 0.393 4.960 4.527 0.066 0.000 0.325 185 F C 1.108 176.402 175.800 -0.844 0.000 1.097 185 F CA -1.210 56.524 58.000 -0.444 0.000 1.079 185 F CB 0.876 39.622 39.000 -0.424 0.000 1.240 185 F HN -0.205 nan 8.300 nan 0.000 0.519 186 V N -1.542 118.075 119.914 -0.495 0.000 2.962 186 V HA 0.507 4.667 4.120 0.067 0.000 0.313 186 V C -0.903 174.975 176.094 -0.359 0.000 1.099 186 V CA -1.176 60.830 62.300 -0.490 0.000 0.971 186 V CB 1.915 33.632 31.823 -0.176 0.000 1.028 186 V HN 0.711 nan 8.190 nan 0.000 0.430 187 D N 2.818 123.138 120.400 -0.134 0.000 2.688 187 D HA 0.265 4.946 4.640 0.067 0.000 0.228 187 D C 0.262 176.669 176.300 0.179 0.000 1.116 187 D CA -0.170 53.910 54.000 0.132 0.000 1.023 187 D CB -0.301 40.721 40.800 0.369 0.000 1.100 187 D HN 0.865 nan 8.370 nan 0.000 0.487 188 R N -0.691 119.852 120.500 0.072 0.000 2.680 188 R HA 0.299 4.680 4.340 0.067 0.000 0.269 188 R C -0.603 175.703 176.300 0.011 0.000 1.026 188 R CA -0.857 55.282 56.100 0.064 0.000 0.889 188 R CB 0.670 31.010 30.300 0.066 0.000 1.241 188 R HN -0.090 nan 8.270 nan 0.000 0.463 189 Q N 1.416 121.215 119.800 -0.002 0.000 2.639 189 Q HA 0.061 4.441 4.340 0.067 0.000 0.301 189 Q C -0.215 175.781 176.000 -0.007 0.000 1.029 189 Q CA 0.143 55.939 55.803 -0.012 0.000 0.936 189 Q CB 0.577 29.303 28.738 -0.020 0.000 1.354 189 Q HN 0.518 nan 8.270 nan 0.000 0.417 190 T N -0.644 113.908 114.554 -0.003 0.000 2.928 190 T HA 0.503 4.893 4.350 0.067 0.000 0.284 190 T C -0.043 174.660 174.700 0.004 0.000 1.008 190 T CA -0.590 61.509 62.100 -0.001 0.000 1.057 190 T CB 1.018 69.886 68.868 -0.001 0.000 1.018 190 T HN 0.376 nan 8.240 nan 0.000 0.493 191 A N 3.774 126.598 122.820 0.007 0.000 2.567 191 A HA 0.389 4.749 4.320 0.067 0.000 0.240 191 A C 0.098 177.698 177.584 0.028 0.000 1.053 191 A CA 0.349 52.394 52.037 0.014 0.000 0.755 191 A CB -0.222 18.786 19.000 0.013 0.000 0.978 191 A HN 0.856 nan 8.150 nan 0.000 0.507 192 Q N 0.150 119.975 119.800 0.043 0.000 2.377 192 Q HA 0.651 5.031 4.340 0.067 0.000 0.279 192 Q C -0.946 175.114 176.000 0.099 0.000 1.049 192 Q CA -0.591 55.267 55.803 0.093 0.000 0.825 192 Q CB 2.518 31.342 28.738 0.144 0.000 1.401 192 Q HN 1.066 nan 8.270 nan 0.000 0.404 193 A N 0.860 123.769 122.820 0.148 0.000 2.435 193 A HA 0.885 5.245 4.320 0.067 0.000 0.304 193 A C -0.901 176.833 177.584 0.251 0.000 1.064 193 A CA -0.487 51.629 52.037 0.131 0.000 0.727 193 A CB 1.458 20.508 19.000 0.084 0.000 1.284 193 A HN 0.760 nan 8.150 nan 0.000 0.415 194 A N 0.942 123.887 122.820 0.209 0.000 2.445 194 A HA 0.566 4.926 4.320 0.067 0.000 0.242 194 A C 0.933 178.643 177.584 0.210 0.000 1.075 194 A CA 0.434 52.658 52.037 0.311 0.000 0.777 194 A CB -0.143 18.961 19.000 0.173 0.000 1.013 194 A HN 1.885 nan 8.150 nan 0.000 0.493 195 G N 0.271 109.200 108.800 0.214 0.000 2.651 195 G HA2 0.454 4.455 3.960 0.067 0.000 0.260 195 G HA3 0.454 4.455 3.960 0.067 0.000 0.260 195 G C 0.467 175.420 174.900 0.087 0.000 1.216 195 G CA 0.287 45.459 45.100 0.119 0.000 0.913 195 G HN 1.260 nan 8.290 nan 0.000 0.535 196 T N -1.225 113.363 114.554 0.056 0.000 2.930 196 T HA 0.295 4.685 4.350 0.067 0.000 0.306 196 T C -0.269 174.448 174.700 0.027 0.000 1.045 196 T CA -0.317 61.806 62.100 0.038 0.000 1.134 196 T CB 1.462 70.347 68.868 0.028 0.000 0.961 196 T HN 0.414 nan 8.240 nan 0.000 0.545 197 D N 0.445 120.853 120.400 0.014 0.000 2.385 197 D HA 0.621 5.302 4.640 0.067 0.000 0.254 197 D C -0.378 175.910 176.300 -0.020 0.000 1.053 197 D CA -0.315 53.680 54.000 -0.008 0.000 0.992 197 D CB 1.694 42.485 40.800 -0.015 0.000 1.145 197 D HN 0.745 nan 8.370 nan 0.000 0.523 198 T N -0.213 114.314 114.554 -0.045 0.000 2.901 198 T HA 0.469 4.859 4.350 0.067 0.000 0.293 198 T C -0.507 174.110 174.700 -0.137 0.000 1.084 198 T CA -0.790 61.275 62.100 -0.058 0.000 1.008 198 T CB 1.478 70.332 68.868 -0.024 0.000 1.170 198 T HN 0.225 nan 8.240 nan 0.000 0.509 199 T N 1.746 116.148 114.554 -0.255 0.000 2.897 199 T HA 0.386 4.777 4.350 0.067 0.000 0.294 199 T C 0.497 174.976 174.700 -0.367 0.000 1.004 199 T CA -0.364 61.462 62.100 -0.457 0.000 1.106 199 T CB 0.070 68.323 68.868 -1.025 0.000 0.949 199 T HN 0.397 nan 8.240 nan 0.000 0.520 200 I N 3.756 124.162 120.570 -0.273 0.000 2.293 200 I HA 0.048 4.258 4.170 0.067 0.000 0.299 200 I C 1.751 177.806 176.117 -0.104 0.000 1.153 200 I CA -0.200 61.010 61.300 -0.151 0.000 1.302 200 I CB 0.073 37.999 38.000 -0.124 0.000 1.460 200 I HN 0.755 nan 8.210 nan 0.000 0.552 201 T N 4.826 119.378 114.554 -0.002 0.000 2.624 201 T HA -0.249 4.141 4.350 0.067 0.000 0.268 201 T C 1.862 176.624 174.700 0.103 0.000 1.041 201 T CA 1.614 63.836 62.100 0.203 0.000 1.159 201 T CB -0.139 68.949 68.868 0.368 0.000 0.863 201 T HN 0.527 nan 8.240 nan 0.000 0.434 202 L N 2.009 123.210 121.223 -0.037 0.000 2.013 202 L HA -0.155 4.225 4.340 0.067 0.000 0.212 202 L C 1.952 178.839 176.870 0.027 0.000 1.073 202 L CA 1.846 56.641 54.840 -0.075 0.000 0.753 202 L CB -0.891 40.988 42.059 -0.301 0.000 0.890 202 L HN 0.127 nan 8.230 nan 0.000 0.432 203 N N -0.520 118.192 118.700 0.021 0.000 2.104 203 N HA -0.163 4.617 4.740 0.067 0.000 0.190 203 N C 1.900 177.501 175.510 0.150 0.000 1.024 203 N CA 1.756 54.860 53.050 0.089 0.000 0.853 203 N CB -0.786 37.725 38.487 0.040 0.000 1.008 203 N HN 0.304 nan 8.380 nan 0.000 0.424 204 V N 1.535 121.521 119.914 0.120 0.000 2.332 204 V HA -0.202 3.959 4.120 0.067 0.000 0.248 204 V C 2.341 178.583 176.094 0.246 0.000 1.055 204 V CA 1.311 63.727 62.300 0.193 0.000 1.038 204 V CB -0.605 31.366 31.823 0.247 0.000 0.651 204 V HN 0.263 nan 8.190 nan 0.000 0.450 205 L N -0.065 121.265 121.223 0.178 0.000 2.056 205 L HA -0.138 4.242 4.340 0.067 0.000 0.207 205 L C 2.729 179.733 176.870 0.224 0.000 1.078 205 L CA 1.497 56.419 54.840 0.135 0.000 0.749 205 L CB -0.769 41.364 42.059 0.124 0.000 0.901 205 L HN 0.368 nan 8.230 nan 0.000 0.433 206 A N -0.743 122.229 122.820 0.253 0.000 1.933 206 A HA -0.273 4.088 4.320 0.067 0.000 0.218 206 A C 1.999 179.719 177.584 0.227 0.000 1.175 206 A CA 1.527 53.728 52.037 0.272 0.000 0.628 206 A CB -0.943 18.188 19.000 0.218 0.000 0.814 206 A HN 0.653 nan 8.150 nan 0.000 0.444 207 W N 0.529 121.811 121.300 -0.030 0.000 2.418 207 W HA -0.033 4.667 4.660 0.067 0.000 0.292 207 W C 1.626 177.974 176.519 -0.285 0.000 1.213 207 W CA 1.430 58.658 57.345 -0.195 0.000 1.283 207 W CB -0.240 29.162 29.460 -0.096 0.000 1.119 207 W HN 0.234 nan 8.180 nan 0.000 0.542 208 L N -0.565 120.544 121.223 -0.190 0.000 2.046 208 L HA -0.256 4.124 4.340 0.067 0.000 0.208 208 L C 2.327 178.970 176.870 -0.378 0.000 1.077 208 L CA 1.314 55.828 54.840 -0.544 0.000 0.747 208 L CB -1.216 40.522 42.059 -0.537 0.000 0.896 208 L HN -0.039 nan 8.230 nan 0.000 0.432 209 Y N 0.120 120.334 120.300 -0.143 0.000 2.165 209 Y HA -0.274 4.316 4.550 0.067 0.000 0.286 209 Y C 2.659 178.442 175.900 -0.194 0.000 1.155 209 Y CA 1.315 59.347 58.100 -0.114 0.000 1.164 209 Y CB -0.732 37.684 38.460 -0.072 0.000 0.978 209 Y HN 0.138 nan 8.280 nan 0.000 0.513 210 A N -0.100 122.607 122.820 -0.188 0.000 1.902 210 A HA -0.141 4.220 4.320 0.067 0.000 0.217 210 A C 2.458 179.778 177.584 -0.441 0.000 1.181 210 A CA 1.804 53.585 52.037 -0.426 0.000 0.623 210 A CB -1.267 17.163 19.000 -0.951 0.000 0.818 210 A HN 0.404 nan 8.150 nan 0.000 0.443 211 A N -0.697 121.810 122.820 -0.523 0.000 1.978 211 A HA -0.002 4.358 4.320 0.067 0.000 0.220 211 A C 2.183 179.680 177.584 -0.144 0.000 1.170 211 A CA 1.869 53.661 52.037 -0.408 0.000 0.636 211 A CB -0.721 17.932 19.000 -0.579 0.000 0.810 211 A HN 0.400 nan 8.150 nan 0.000 0.448 212 V N -0.138 119.720 119.914 -0.093 0.000 2.488 212 V HA -0.158 4.002 4.120 0.067 0.000 0.246 212 V C 2.337 178.412 176.094 -0.032 0.000 1.046 212 V CA 1.469 63.732 62.300 -0.062 0.000 1.053 212 V CB -0.536 31.249 31.823 -0.063 0.000 0.679 212 V HN 0.558 nan 8.190 nan 0.000 0.458 213 I N 1.839 122.392 120.570 -0.028 0.000 2.264 213 I HA -0.214 3.996 4.170 0.067 0.000 0.248 213 I C 1.218 177.365 176.117 0.050 0.000 1.111 213 I CA 1.755 63.061 61.300 0.009 0.000 1.382 213 I CB -0.374 37.617 38.000 -0.017 0.000 1.060 213 I HN 0.593 nan 8.210 nan 0.000 0.418 214 N N 1.071 119.783 118.700 0.020 0.000 2.714 214 N HA 0.345 5.125 4.740 0.067 0.000 0.298 214 N C 0.178 175.800 175.510 0.186 0.000 1.298 214 N CA 0.116 53.226 53.050 0.099 0.000 1.007 214 N CB 0.198 38.708 38.487 0.040 0.000 1.318 214 N HN 0.240 nan 8.380 nan 0.000 0.516 215 G N 0.644 109.552 108.800 0.180 0.000 3.051 215 G HA2 0.090 4.090 3.960 0.067 0.000 0.686 215 G HA3 0.090 4.090 3.960 0.067 0.000 0.686 215 G C -0.789 174.107 174.900 -0.007 0.000 1.461 215 G CA 0.077 45.198 45.100 0.035 0.000 1.129 215 G HN 0.812 nan 8.290 nan 0.000 0.601 216 D N 0.276 120.625 120.400 -0.085 0.000 3.357 216 D HA -0.075 4.605 4.640 0.067 0.000 0.161 216 D C 0.683 176.850 176.300 -0.221 0.000 1.001 216 D CA -0.084 53.890 54.000 -0.044 0.000 1.619 216 D CB -0.700 40.143 40.800 0.072 0.000 1.459 216 D HN 0.690 nan 8.370 nan 0.000 0.714 217 R N 2.404 122.701 120.500 -0.337 0.000 2.543 217 R HA 0.163 4.543 4.340 0.067 0.000 0.323 217 R C 1.878 177.752 176.300 -0.710 0.000 1.002 217 R CA -0.333 55.399 56.100 -0.613 0.000 1.106 217 R CB 0.176 30.255 30.300 -0.369 0.000 1.280 217 R HN 0.562 nan 8.270 nan 0.000 0.549 218 W N 1.367 122.318 121.300 -0.583 0.000 2.350 218 W HA -0.210 4.492 4.660 0.069 0.000 0.289 218 W C 0.601 176.911 176.519 -0.349 0.000 1.215 218 W CA 0.845 57.971 57.345 -0.365 0.000 1.236 218 W CB -0.647 28.722 29.460 -0.151 0.000 1.130 218 W HN 0.047 nan 8.180 nan 0.000 0.541 219 F N 0.604 120.029 119.950 -0.874 0.000 2.789 219 F HA 0.372 4.940 4.527 0.068 0.000 0.300 219 F C 1.196 176.752 175.800 -0.407 0.000 1.132 219 F CA -0.937 56.519 58.000 -0.907 0.000 1.404 219 F CB -1.454 36.727 39.000 -1.366 0.000 1.114 219 F HN -0.340 nan 8.300 nan 0.000 0.584 220 L N 2.181 122.983 121.223 -0.701 0.000 2.474 220 L HA 0.162 4.542 4.340 0.067 0.000 0.259 220 L C -0.179 176.591 176.870 -0.168 0.000 1.232 220 L CA -0.315 54.319 54.840 -0.343 0.000 0.821 220 L CB 0.209 42.038 42.059 -0.384 0.000 1.108 220 L HN 0.383 nan 8.230 nan 0.000 0.495 221 N N -0.863 117.778 118.700 -0.099 0.000 3.039 221 N HA 0.267 5.047 4.740 0.067 0.000 0.257 221 N C -0.299 175.102 175.510 -0.181 0.000 1.497 221 N CA -1.101 51.900 53.050 -0.082 0.000 0.861 221 N CB 0.777 39.325 38.487 0.101 0.000 1.479 221 N HN 0.479 nan 8.380 nan 0.000 0.547 222 R N -0.854 119.396 120.500 -0.416 0.000 2.310 222 R HA 0.309 4.689 4.340 0.067 0.000 0.202 222 R C -0.467 175.543 176.300 -0.483 0.000 0.933 222 R CA -0.049 55.770 56.100 -0.468 0.000 1.054 222 R CB -0.510 29.463 30.300 -0.546 0.000 0.985 222 R HN 0.338 nan 8.270 nan 0.000 0.489 223 F N 0.514 120.456 119.950 -0.014 0.000 2.348 223 F HA 0.410 4.976 4.527 0.066 0.000 0.308 223 F C 1.049 176.850 175.800 0.002 0.000 1.175 223 F CA -0.373 57.626 58.000 -0.002 0.000 1.080 223 F CB 0.969 39.972 39.000 0.005 0.000 1.341 223 F HN -0.174 nan 8.300 nan 0.000 0.518 224 T N -1.539 113.167 114.554 0.254 0.000 2.681 224 T HA 0.585 4.975 4.350 0.067 0.000 0.296 224 T C -1.140 173.644 174.700 0.140 0.000 1.157 224 T CA -0.341 61.845 62.100 0.144 0.000 1.025 224 T CB 1.743 70.667 68.868 0.093 0.000 1.441 224 T HN 0.818 nan 8.240 nan 0.000 0.504 225 T N 0.278 114.897 114.554 0.109 0.000 2.769 225 T HA 0.646 5.036 4.350 0.067 0.000 0.306 225 T C -0.958 173.799 174.700 0.095 0.000 1.400 225 T CA -0.067 62.098 62.100 0.109 0.000 1.007 225 T CB 1.214 70.174 68.868 0.155 0.000 1.392 225 T HN 1.046 nan 8.240 nan 0.000 0.500 226 T N 1.329 115.941 114.554 0.097 0.000 2.944 226 T HA 0.515 4.905 4.350 0.067 0.000 0.284 226 T C 1.642 176.414 174.700 0.119 0.000 1.010 226 T CA -0.986 61.164 62.100 0.084 0.000 1.025 226 T CB 0.901 69.810 68.868 0.068 0.000 1.079 226 T HN 0.510 nan 8.240 nan 0.000 0.516 227 L N 1.017 122.300 121.223 0.100 0.000 2.012 227 L HA -0.175 4.205 4.340 0.067 0.000 0.210 227 L C 2.498 179.476 176.870 0.180 0.000 1.073 227 L CA 1.895 56.813 54.840 0.130 0.000 0.748 227 L CB -0.698 41.411 42.059 0.082 0.000 0.891 227 L HN 0.740 nan 8.230 nan 0.000 0.431 228 N N -0.359 118.413 118.700 0.120 0.000 2.142 228 N HA -0.191 4.590 4.740 0.067 0.000 0.186 228 N C 1.244 176.812 175.510 0.097 0.000 1.023 228 N CA 1.398 54.509 53.050 0.102 0.000 0.852 228 N CB -0.277 38.249 38.487 0.065 0.000 0.998 228 N HN 0.381 nan 8.380 nan 0.000 0.424 229 D N 0.956 121.414 120.400 0.096 0.000 2.117 229 D HA -0.119 4.561 4.640 0.067 0.000 0.197 229 D C 1.648 177.993 176.300 0.075 0.000 0.987 229 D CA 0.561 54.600 54.000 0.066 0.000 0.829 229 D CB -0.471 40.366 40.800 0.062 0.000 0.961 229 D HN 0.180 nan 8.370 nan 0.000 0.460 230 F N 2.026 121.990 119.950 0.023 0.000 2.102 230 F HA -0.180 4.387 4.527 0.066 0.000 0.298 230 F C 1.834 177.656 175.800 0.036 0.000 1.105 230 F CA 1.224 59.238 58.000 0.025 0.000 1.239 230 F CB -0.228 38.792 39.000 0.035 0.000 0.991 230 F HN -0.147 nan 8.300 nan 0.000 0.474 231 N N 0.781 119.580 118.700 0.165 0.000 2.443 231 N HA -0.136 4.644 4.740 0.067 0.000 0.184 231 N C 1.951 177.440 175.510 -0.035 0.000 1.037 231 N CA 1.028 54.128 53.050 0.084 0.000 0.896 231 N CB -0.356 38.239 38.487 0.179 0.000 0.959 231 N HN 0.405 nan 8.380 nan 0.000 0.442 232 L N -0.165 121.026 121.223 -0.052 0.000 2.131 232 L HA -0.028 4.352 4.340 0.067 0.000 0.206 232 L C 1.966 178.775 176.870 -0.103 0.000 1.087 232 L CA 0.517 55.324 54.840 -0.055 0.000 0.767 232 L CB -0.089 41.950 42.059 -0.033 0.000 0.917 232 L HN -0.041 nan 8.230 nan 0.000 0.441 233 V N -0.065 119.742 119.914 -0.177 0.000 2.379 233 V HA -0.202 3.958 4.120 0.067 0.000 0.245 233 V C 2.749 178.759 176.094 -0.140 0.000 1.044 233 V CA 1.535 63.748 62.300 -0.146 0.000 1.036 233 V CB -0.808 30.878 31.823 -0.227 0.000 0.664 233 V HN 0.438 nan 8.190 nan 0.000 0.453 234 A N -0.325 122.273 122.820 -0.370 0.000 1.892 234 A HA -0.291 4.069 4.320 0.067 0.000 0.218 234 A C 2.287 179.886 177.584 0.025 0.000 1.188 234 A CA 2.440 54.354 52.037 -0.206 0.000 0.631 234 A CB -0.540 18.372 19.000 -0.148 0.000 0.822 234 A HN 0.467 nan 8.150 nan 0.000 0.447 235 M N -1.041 118.555 119.600 -0.007 0.000 2.117 235 M HA -0.179 4.341 4.480 0.067 0.000 0.262 235 M C 2.320 178.602 176.300 -0.031 0.000 1.065 235 M CA 2.102 57.408 55.300 0.011 0.000 1.114 235 M CB -0.334 32.263 32.600 -0.004 0.000 1.361 235 M HN 0.569 nan 8.290 nan 0.000 0.408 236 K N -0.063 120.273 120.400 -0.106 0.000 2.097 236 K HA -0.187 4.174 4.320 0.067 0.000 0.206 236 K C 0.764 177.127 176.600 -0.394 0.000 1.049 236 K CA 1.534 57.658 56.287 -0.272 0.000 0.933 236 K CB -0.010 32.259 32.500 -0.385 0.000 0.717 236 K HN 0.326 nan 8.250 nan 0.000 0.442 237 Y N 0.471 120.757 120.300 -0.023 0.000 2.571 237 Y HA 0.165 4.754 4.550 0.066 0.000 0.275 237 Y C 0.012 176.028 175.900 0.193 0.000 1.179 237 Y CA -0.289 57.838 58.100 0.045 0.000 1.242 237 Y CB 0.212 38.640 38.460 -0.053 0.000 1.126 237 Y HN 0.192 nan 8.280 nan 0.000 0.524 238 N N 0.244 119.071 118.700 0.212 0.000 2.756 238 N HA -0.267 4.513 4.740 0.067 0.000 0.248 238 N C -1.543 174.123 175.510 0.259 0.000 1.062 238 N CA 0.445 53.603 53.050 0.179 0.000 0.696 238 N CB -1.609 36.949 38.487 0.118 0.000 0.946 238 N HN 0.316 nan 8.380 nan 0.000 0.548 239 Y N 0.243 120.589 120.300 0.077 0.000 2.528 239 Y HA 0.457 5.048 4.550 0.068 0.000 0.335 239 Y C 0.956 176.916 175.900 0.101 0.000 1.093 239 Y CA -0.912 57.244 58.100 0.094 0.000 1.134 239 Y CB 1.103 39.635 38.460 0.120 0.000 1.253 239 Y HN 0.079 nan 8.280 nan 0.000 0.478 240 E N 3.526 123.855 120.200 0.214 0.000 2.354 240 E HA 0.196 4.586 4.350 0.067 0.000 0.269 240 E C -2.398 174.370 176.600 0.281 0.000 1.036 240 E CA -1.785 54.730 56.400 0.191 0.000 0.876 240 E CB 0.367 30.153 29.700 0.143 0.000 1.009 240 E HN 0.267 nan 8.360 nan 0.000 0.416 241 P HA -0.054 nan 4.420 nan 0.000 0.267 241 P C -0.845 176.646 177.300 0.318 0.000 1.200 241 P CA -0.123 63.135 63.100 0.263 0.000 0.772 241 P CB 0.438 32.240 31.700 0.170 0.000 0.855 242 L N 3.102 124.537 121.223 0.353 0.000 2.379 242 L HA 0.615 4.995 4.340 0.067 0.000 0.269 242 L C 0.236 177.193 176.870 0.145 0.000 1.084 242 L CA 0.335 55.358 54.840 0.304 0.000 0.802 242 L CB 1.094 43.223 42.059 0.118 0.000 1.175 242 L HN 0.527 nan 8.230 nan 0.000 0.448 243 T N 0.108 114.674 114.554 0.020 0.000 2.888 243 T HA 0.318 4.708 4.350 0.067 0.000 0.288 243 T C 0.394 175.049 174.700 -0.075 0.000 1.063 243 T CA -0.404 61.625 62.100 -0.118 0.000 1.010 243 T CB 1.296 69.949 68.868 -0.359 0.000 1.214 243 T HN 0.526 nan 8.240 nan 0.000 0.533 244 Q N 0.218 119.981 119.800 -0.060 0.000 2.119 244 Q HA -0.072 4.308 4.340 0.067 0.000 0.201 244 Q C 1.379 177.368 176.000 -0.018 0.000 0.972 244 Q CA 2.020 57.809 55.803 -0.022 0.000 0.847 244 Q CB -0.705 28.026 28.738 -0.012 0.000 0.903 244 Q HN 0.742 nan 8.270 nan 0.000 0.433 245 D N -0.928 119.433 120.400 -0.064 0.000 2.144 245 D HA -0.156 4.524 4.640 0.067 0.000 0.199 245 D C 1.534 177.883 176.300 0.082 0.000 0.984 245 D CA 1.416 55.407 54.000 -0.015 0.000 0.834 245 D CB -0.261 40.513 40.800 -0.043 0.000 0.955 245 D HN 0.575 nan 8.370 nan 0.000 0.465 246 H N -0.504 118.583 119.070 0.030 0.000 2.357 246 H HA -0.022 4.567 4.556 0.055 0.000 0.301 246 H C 2.173 177.510 175.328 0.015 0.000 1.082 246 H CA 0.556 56.622 56.048 0.030 0.000 1.342 246 H CB 0.251 30.034 29.762 0.035 0.000 1.389 246 H HN -0.047 nan 8.280 nan 0.000 0.511 247 V N 1.236 121.224 119.914 0.123 0.000 2.407 247 V HA -0.241 3.919 4.120 0.067 0.000 0.248 247 V C 1.630 177.749 176.094 0.042 0.000 1.055 247 V CA 1.884 64.220 62.300 0.059 0.000 1.049 247 V CB -0.272 31.567 31.823 0.027 0.000 0.662 247 V HN 0.482 nan 8.190 nan 0.000 0.455 248 D N -0.164 120.262 120.400 0.044 0.000 2.144 248 D HA -0.073 4.607 4.640 0.067 0.000 0.200 248 D C 2.036 178.355 176.300 0.031 0.000 0.978 248 D CA 1.117 55.135 54.000 0.030 0.000 0.833 248 D CB -0.135 40.683 40.800 0.031 0.000 0.961 248 D HN 0.397 nan 8.370 nan 0.000 0.470 249 I N 0.457 121.062 120.570 0.059 0.000 2.394 249 I HA -0.186 4.024 4.170 0.067 0.000 0.251 249 I C 1.820 177.945 176.117 0.012 0.000 1.136 249 I CA 0.613 61.947 61.300 0.058 0.000 1.425 249 I CB 0.014 38.074 38.000 0.099 0.000 1.079 249 I HN -0.065 nan 8.210 nan 0.000 0.425 250 L N 0.463 121.681 121.223 -0.009 0.000 2.650 250 L HA 0.055 4.435 4.340 0.067 0.000 0.235 250 L C 2.304 179.063 176.870 -0.185 0.000 1.149 250 L CA 0.108 54.883 54.840 -0.108 0.000 0.887 250 L CB -0.741 41.285 42.059 -0.056 0.000 1.021 250 L HN 0.242 nan 8.230 nan 0.000 0.441 251 G N 1.454 110.196 108.800 -0.097 0.000 2.480 251 G HA2 -0.199 3.801 3.960 0.067 0.000 0.216 251 G HA3 -0.199 3.801 3.960 0.067 0.000 0.216 251 G C -0.628 174.195 174.900 -0.128 0.000 1.200 251 G CA 0.658 45.703 45.100 -0.092 0.000 0.782 251 G HN 0.301 nan 8.290 nan 0.000 0.554 252 P HA -0.092 nan 4.420 nan 0.000 0.215 252 P C 1.965 179.165 177.300 -0.166 0.000 1.157 252 P CA 0.721 63.761 63.100 -0.100 0.000 0.874 252 P CB -0.080 31.582 31.700 -0.064 0.000 0.790 253 L N -0.812 120.244 121.223 -0.278 0.000 2.042 253 L HA -0.142 4.238 4.340 0.067 0.000 0.210 253 L C 2.613 179.158 176.870 -0.542 0.000 1.076 253 L CA 1.880 56.458 54.840 -0.436 0.000 0.749 253 L CB -1.946 39.675 42.059 -0.731 0.000 0.893 253 L HN -0.008 nan 8.230 nan 0.000 0.432 254 S N -1.036 114.286 115.700 -0.629 0.000 2.353 254 S HA -0.236 4.274 4.470 0.067 0.000 0.222 254 S C 2.146 176.692 174.600 -0.089 0.000 1.035 254 S CA 1.412 59.426 58.200 -0.310 0.000 1.025 254 S CB -0.257 62.840 63.200 -0.170 0.000 0.902 254 S HN 0.473 nan 8.310 nan 0.000 0.440 255 A N 0.924 123.685 122.820 -0.098 0.000 1.851 255 A HA -0.192 4.168 4.320 0.067 0.000 0.216 255 A C 2.176 179.741 177.584 -0.031 0.000 1.195 255 A CA 1.951 53.960 52.037 -0.047 0.000 0.622 255 A CB -1.214 17.759 19.000 -0.046 0.000 0.831 255 A HN 0.715 nan 8.150 nan 0.000 0.444 256 Q N -0.580 119.193 119.800 -0.046 0.000 2.197 256 Q HA -0.200 4.180 4.340 0.067 0.000 0.207 256 Q C 1.883 177.889 176.000 0.009 0.000 0.984 256 Q CA 2.288 58.079 55.803 -0.020 0.000 0.869 256 Q CB -0.215 28.505 28.738 -0.030 0.000 0.906 256 Q HN 0.815 nan 8.270 nan 0.000 0.426 257 T N -5.132 109.442 114.554 0.034 0.000 3.037 257 T HA 0.275 4.665 4.350 0.067 0.000 0.251 257 T C 1.254 175.988 174.700 0.056 0.000 1.079 257 T CA 0.524 62.670 62.100 0.077 0.000 1.067 257 T CB 0.523 69.513 68.868 0.204 0.000 0.948 257 T HN 0.448 nan 8.240 nan 0.000 0.496 258 G N 1.693 110.520 108.800 0.045 0.000 2.153 258 G HA2 -0.176 3.824 3.960 0.067 0.000 0.252 258 G HA3 -0.176 3.824 3.960 0.067 0.000 0.252 258 G C -0.139 174.788 174.900 0.045 0.000 0.994 258 G CA 0.112 45.230 45.100 0.029 0.000 0.698 258 G HN 0.552 nan 8.290 nan 0.000 0.521 259 I N 1.039 121.677 120.570 0.113 0.000 2.362 259 I HA 0.677 4.887 4.170 0.067 0.000 0.289 259 I C 0.892 177.113 176.117 0.172 0.000 0.994 259 I CA -1.457 59.911 61.300 0.114 0.000 1.158 259 I CB 0.734 38.786 38.000 0.088 0.000 1.315 259 I HN 0.350 nan 8.210 nan 0.000 0.451 260 A N 5.765 128.641 122.820 0.092 0.000 2.498 260 A HA 0.311 4.671 4.320 0.067 0.000 0.239 260 A C 1.436 179.100 177.584 0.133 0.000 1.068 260 A CA -0.225 51.866 52.037 0.090 0.000 0.766 260 A CB 0.372 19.400 19.000 0.046 0.000 1.003 260 A HN 0.625 nan 8.150 nan 0.000 0.497 261 V N 3.036 123.034 119.914 0.140 0.000 2.282 261 V HA -0.295 3.865 4.120 0.067 0.000 0.249 261 V C 2.367 178.489 176.094 0.047 0.000 1.057 261 V CA 2.456 64.843 62.300 0.144 0.000 1.032 261 V CB -0.995 30.876 31.823 0.080 0.000 0.645 261 V HN 0.824 nan 8.190 nan 0.000 0.447 262 L N -0.461 120.778 121.223 0.026 0.000 2.275 262 L HA -0.126 4.254 4.340 0.067 0.000 0.215 262 L C 2.268 179.156 176.870 0.030 0.000 1.119 262 L CA 1.100 55.945 54.840 0.008 0.000 0.790 262 L CB -0.587 41.487 42.059 0.025 0.000 0.919 262 L HN 0.361 nan 8.230 nan 0.000 0.443 263 D N -0.267 120.154 120.400 0.035 0.000 2.123 263 D HA -0.176 4.504 4.640 0.067 0.000 0.200 263 D C 2.105 178.411 176.300 0.009 0.000 0.976 263 D CA 1.129 55.148 54.000 0.031 0.000 0.831 263 D CB 0.126 40.933 40.800 0.012 0.000 0.974 263 D HN 0.177 nan 8.370 nan 0.000 0.469 264 M N 0.341 119.930 119.600 -0.017 0.000 2.175 264 M HA -0.110 4.410 4.480 0.067 0.000 0.264 264 M C 2.107 178.378 176.300 -0.048 0.000 1.063 264 M CA 1.212 56.461 55.300 -0.086 0.000 1.119 264 M CB -0.344 32.122 32.600 -0.223 0.000 1.377 264 M HN 0.007 nan 8.290 nan 0.000 0.415 265 C N -0.167 119.097 119.300 -0.060 0.000 2.425 265 C HA -0.017 4.483 4.460 0.067 0.000 0.277 265 C C 2.867 177.940 174.990 0.138 0.000 1.280 265 C CA 0.774 59.739 59.018 -0.089 0.000 1.744 265 C CB -1.876 25.634 27.740 -0.382 0.000 1.989 265 C HN 0.704 nan 8.230 nan 0.000 0.491 266 A N 0.855 123.743 122.820 0.112 0.000 1.902 266 A HA 0.027 4.387 4.320 0.067 0.000 0.217 266 A C 2.399 180.052 177.584 0.115 0.000 1.181 266 A CA 2.141 54.264 52.037 0.143 0.000 0.623 266 A CB -0.957 18.140 19.000 0.161 0.000 0.818 266 A HN 0.573 nan 8.150 nan 0.000 0.443 267 A N -0.447 122.419 122.820 0.076 0.000 1.908 267 A HA -0.103 4.257 4.320 0.067 0.000 0.218 267 A C 2.224 179.825 177.584 0.027 0.000 1.181 267 A CA 1.559 53.629 52.037 0.056 0.000 0.627 267 A CB -0.599 18.433 19.000 0.054 0.000 0.818 267 A HN 0.535 nan 8.150 nan 0.000 0.445 268 L N -0.711 120.533 121.223 0.036 0.000 2.056 268 L HA -0.180 4.200 4.340 0.067 0.000 0.207 268 L C 2.618 179.473 176.870 -0.025 0.000 1.078 268 L CA 2.123 56.973 54.840 0.017 0.000 0.749 268 L CB -0.361 41.773 42.059 0.125 0.000 0.901 268 L HN 0.506 nan 8.230 nan 0.000 0.433 269 K N -0.011 120.422 120.400 0.056 0.000 2.103 269 K HA -0.288 4.072 4.320 0.067 0.000 0.207 269 K C 1.932 178.458 176.600 -0.122 0.000 1.048 269 K CA 1.915 58.152 56.287 -0.084 0.000 0.930 269 K CB -0.022 32.473 32.500 -0.008 0.000 0.716 269 K HN 0.391 nan 8.250 nan 0.000 0.444 270 E N 0.482 120.651 120.200 -0.052 0.000 2.047 270 E HA -0.153 4.238 4.350 0.067 0.000 0.191 270 E C 2.134 178.694 176.600 -0.068 0.000 0.987 270 E CA 0.737 57.112 56.400 -0.041 0.000 0.799 270 E CB -0.001 29.714 29.700 0.025 0.000 0.752 270 E HN 0.287 nan 8.360 nan 0.000 0.449 271 L N 0.698 121.873 121.223 -0.081 0.000 2.042 271 L HA -0.230 4.150 4.340 0.067 0.000 0.210 271 L C 2.548 179.317 176.870 -0.169 0.000 1.076 271 L CA 0.947 55.734 54.840 -0.088 0.000 0.749 271 L CB -0.298 41.695 42.059 -0.109 0.000 0.893 271 L HN 0.286 nan 8.230 nan 0.000 0.432 272 L N -1.122 119.907 121.223 -0.324 0.000 2.093 272 L HA -0.224 4.156 4.340 0.067 0.000 0.208 272 L C 2.527 178.999 176.870 -0.663 0.000 1.085 272 L CA 1.296 55.740 54.840 -0.660 0.000 0.755 272 L CB -0.244 41.209 42.059 -1.011 0.000 0.904 272 L HN 0.346 nan 8.230 nan 0.000 0.435 273 Q N -0.660 118.932 119.800 -0.347 0.000 2.204 273 Q HA -0.036 4.344 4.340 0.067 0.000 0.198 273 Q C 1.153 177.134 176.000 -0.032 0.000 0.946 273 Q CA 0.813 56.547 55.803 -0.116 0.000 0.859 273 Q CB 0.292 29.008 28.738 -0.037 0.000 0.946 273 Q HN 0.380 nan 8.270 nan 0.000 0.474 274 N N -0.213 118.467 118.700 -0.032 0.000 2.270 274 N HA 0.171 4.952 4.740 0.067 0.000 0.198 274 N C 0.046 175.580 175.510 0.041 0.000 1.117 274 N CA 0.723 53.784 53.050 0.019 0.000 0.845 274 N CB 1.011 39.522 38.487 0.040 0.000 0.980 274 N HN 0.279 nan 8.380 nan 0.000 0.486 275 G N 0.993 109.804 108.800 0.018 0.000 2.645 275 G HA2 -0.330 3.670 3.960 0.067 0.000 0.239 275 G HA3 -0.330 3.670 3.960 0.067 0.000 0.239 275 G C 0.418 175.385 174.900 0.111 0.000 1.331 275 G CA 0.218 45.350 45.100 0.052 0.000 0.890 275 G HN 0.285 nan 8.290 nan 0.000 0.572 276 M N -0.293 119.397 119.600 0.151 0.000 2.331 276 M HA 0.263 4.783 4.480 0.067 0.000 0.266 276 M C 1.103 177.545 176.300 0.236 0.000 1.055 276 M CA 1.055 56.520 55.300 0.275 0.000 1.048 276 M CB 0.088 32.845 32.600 0.262 0.000 1.460 276 M HN 0.837 nan 8.290 nan 0.000 0.519 277 N N 0.381 119.148 118.700 0.112 0.000 2.901 277 N HA -0.146 4.635 4.740 0.067 0.000 0.248 277 N C 0.498 175.982 175.510 -0.044 0.000 1.044 277 N CA 1.020 54.082 53.050 0.021 0.000 0.847 277 N CB -1.975 36.500 38.487 -0.019 0.000 1.127 277 N HN 0.643 nan 8.380 nan 0.000 0.562 278 G N -0.983 107.813 108.800 -0.007 0.000 2.153 278 G HA2 -0.392 3.608 3.960 0.067 0.000 0.252 278 G HA3 -0.392 3.608 3.960 0.067 0.000 0.252 278 G C 0.087 174.942 174.900 -0.076 0.000 0.994 278 G CA 0.772 45.856 45.100 -0.026 0.000 0.698 278 G HN 0.567 nan 8.290 nan 0.000 0.521 279 R N -0.100 120.331 120.500 -0.114 0.000 2.674 279 R HA 0.705 5.085 4.340 0.067 0.000 0.266 279 R C 0.391 176.704 176.300 0.023 0.000 1.016 279 R CA 0.057 56.007 56.100 -0.250 0.000 1.062 279 R CB 1.200 30.971 30.300 -0.883 0.000 1.142 279 R HN 0.373 nan 8.270 nan 0.000 0.517 280 T N -1.690 112.895 114.554 0.052 0.000 2.932 280 T HA 0.649 5.039 4.350 0.067 0.000 0.289 280 T C 0.026 174.943 174.700 0.361 0.000 1.039 280 T CA -0.811 61.417 62.100 0.213 0.000 1.024 280 T CB 1.155 70.103 68.868 0.133 0.000 1.090 280 T HN 0.364 nan 8.240 nan 0.000 0.496 281 I N 2.273 123.000 120.570 0.263 0.000 2.436 281 I HA 0.327 4.537 4.170 0.067 0.000 0.289 281 I C 0.201 176.276 176.117 -0.070 0.000 1.010 281 I CA -1.204 60.106 61.300 0.016 0.000 1.098 281 I CB 1.663 39.397 38.000 -0.444 0.000 1.266 281 I HN 0.767 nan 8.210 nan 0.000 0.434 282 L N 6.805 127.958 121.223 -0.116 0.000 3.833 282 L HA -0.309 4.071 4.340 0.067 0.000 0.447 282 L C 1.260 178.229 176.870 0.164 0.000 1.213 282 L CA 0.880 55.705 54.840 -0.024 0.000 0.801 282 L CB -1.509 40.454 42.059 -0.159 0.000 1.676 282 L HN 1.180 nan 8.230 nan 0.000 0.883 283 G N -1.130 107.757 108.800 0.145 0.000 2.189 283 G HA2 -0.346 3.654 3.960 0.067 0.000 0.267 283 G HA3 -0.346 3.654 3.960 0.067 0.000 0.267 283 G C 0.280 175.297 174.900 0.194 0.000 0.975 283 G CA 0.600 45.792 45.100 0.154 0.000 0.644 283 G HN 0.642 nan 8.290 nan 0.000 0.537 284 S N -0.694 115.173 115.700 0.279 0.000 2.549 284 S HA 0.660 5.170 4.470 0.067 0.000 0.297 284 S C 1.404 176.175 174.600 0.285 0.000 1.115 284 S CA 0.784 59.172 58.200 0.313 0.000 1.059 284 S CB 1.473 64.974 63.200 0.501 0.000 1.046 284 S HN 0.984 nan 8.310 nan 0.000 0.506 285 T N 1.403 116.080 114.554 0.206 0.000 3.086 285 T HA 0.283 4.673 4.350 0.067 0.000 0.250 285 T C 0.643 175.448 174.700 0.175 0.000 1.074 285 T CA -0.199 62.006 62.100 0.176 0.000 0.988 285 T CB -0.384 68.551 68.868 0.112 0.000 0.988 285 T HN 0.537 nan 8.240 nan 0.000 0.530 286 I N -0.908 119.766 120.570 0.174 0.000 2.957 286 I HA 0.557 4.768 4.170 0.067 0.000 0.310 286 I C -0.688 175.495 176.117 0.111 0.000 1.063 286 I CA -2.381 58.988 61.300 0.116 0.000 1.033 286 I CB 1.405 39.427 38.000 0.036 0.000 1.230 286 I HN -0.057 nan 8.210 nan 0.000 0.447 287 L N 3.578 124.838 121.223 0.061 0.000 2.315 287 L HA 0.257 4.637 4.340 0.067 0.000 0.283 287 L C 0.611 177.207 176.870 -0.456 0.000 1.089 287 L CA -0.180 54.653 54.840 -0.011 0.000 0.833 287 L CB 0.064 42.227 42.059 0.174 0.000 1.170 287 L HN 0.505 nan 8.230 nan 0.000 0.442 288 E N 3.179 122.563 120.200 -1.361 0.000 2.338 288 E HA 0.039 4.429 4.350 0.067 0.000 0.272 288 E C -0.142 176.108 176.600 -0.583 0.000 1.029 288 E CA -0.054 55.738 56.400 -1.013 0.000 0.872 288 E CB 1.564 30.397 29.700 -1.445 0.000 1.015 288 E HN 0.544 nan 8.360 nan 0.000 0.417 289 D N 1.231 121.438 120.400 -0.323 0.000 2.563 289 D HA -0.001 4.679 4.640 0.067 0.000 0.237 289 D C 0.149 176.351 176.300 -0.163 0.000 1.282 289 D CA -0.056 53.828 54.000 -0.193 0.000 0.816 289 D CB 0.156 40.830 40.800 -0.210 0.000 1.066 289 D HN 0.302 nan 8.370 nan 0.000 0.501 290 E N 0.050 120.119 120.200 -0.218 0.000 2.451 290 E HA 0.150 4.540 4.350 0.067 0.000 0.194 290 E C -0.616 175.735 176.600 -0.414 0.000 1.027 290 E CA -0.210 55.992 56.400 -0.331 0.000 0.914 290 E CB 0.345 29.786 29.700 -0.432 0.000 1.054 290 E HN 0.221 nan 8.360 nan 0.000 0.461 291 F N 1.282 121.206 119.950 -0.043 0.000 2.449 291 F HA 0.153 4.720 4.527 0.066 0.000 0.342 291 F C 1.088 176.948 175.800 0.100 0.000 1.127 291 F CA -0.980 57.065 58.000 0.074 0.000 0.975 291 F CB 1.390 40.550 39.000 0.266 0.000 1.146 291 F HN -0.218 nan 8.300 nan 0.000 0.444 292 T N 0.270 114.985 114.554 0.268 0.000 2.754 292 T HA 0.262 4.652 4.350 0.067 0.000 0.286 292 T C -2.040 172.813 174.700 0.256 0.000 0.997 292 T CA -1.649 60.583 62.100 0.220 0.000 0.982 292 T CB 1.321 70.307 68.868 0.196 0.000 1.027 292 T HN 0.243 nan 8.240 nan 0.000 0.529 293 P HA 0.028 nan 4.420 nan 0.000 0.217 293 P C 1.230 178.630 177.300 0.166 0.000 1.150 293 P CA 0.586 63.779 63.100 0.155 0.000 0.832 293 P CB -0.141 31.625 31.700 0.111 0.000 0.787 294 F N 1.029 121.034 119.950 0.093 0.000 2.102 294 F HA -0.204 4.371 4.527 0.079 0.000 0.298 294 F C 1.686 177.557 175.800 0.119 0.000 1.105 294 F CA 1.713 59.768 58.000 0.092 0.000 1.239 294 F CB -0.601 38.451 39.000 0.085 0.000 0.991 294 F HN -0.155 nan 8.300 nan 0.000 0.474 295 D N -0.062 120.523 120.400 0.309 0.000 2.149 295 D HA -0.162 4.518 4.640 0.067 0.000 0.198 295 D C 2.524 178.947 176.300 0.206 0.000 0.990 295 D CA 1.547 55.697 54.000 0.250 0.000 0.839 295 D CB -0.577 40.439 40.800 0.360 0.000 0.948 295 D HN 0.246 nan 8.370 nan 0.000 0.460 296 V N 0.604 120.662 119.914 0.241 0.000 2.307 296 V HA -0.185 3.975 4.120 0.067 0.000 0.245 296 V C 2.679 178.817 176.094 0.073 0.000 1.045 296 V CA 0.943 63.380 62.300 0.227 0.000 1.024 296 V CB -0.435 31.463 31.823 0.125 0.000 0.651 296 V HN 0.051 nan 8.190 nan 0.000 0.449 297 V N 0.364 120.249 119.914 -0.048 0.000 2.343 297 V HA -0.284 3.876 4.120 0.067 0.000 0.247 297 V C 2.615 178.623 176.094 -0.144 0.000 1.051 297 V CA 2.457 64.688 62.300 -0.114 0.000 1.036 297 V CB -0.834 30.881 31.823 -0.181 0.000 0.654 297 V HN 0.545 nan 8.190 nan 0.000 0.451 298 R N -0.123 120.226 120.500 -0.253 0.000 2.094 298 R HA -0.268 4.112 4.340 0.067 0.000 0.239 298 R C 2.385 178.642 176.300 -0.072 0.000 1.137 298 R CA 2.507 58.482 56.100 -0.209 0.000 0.943 298 R CB -0.294 29.862 30.300 -0.241 0.000 0.850 298 R HN 0.619 nan 8.270 nan 0.000 0.433 299 Q N -0.242 119.553 119.800 -0.008 0.000 2.123 299 Q HA 0.000 4.381 4.340 0.067 0.000 0.196 299 Q C 0.306 176.359 176.000 0.088 0.000 0.958 299 Q CA 0.778 56.600 55.803 0.032 0.000 0.841 299 Q CB 0.267 29.014 28.738 0.016 0.000 0.915 299 Q HN 0.402 nan 8.270 nan 0.000 0.455 300 C N 0.945 120.325 119.300 0.133 0.000 2.639 300 C HA 0.219 4.719 4.460 0.067 0.000 0.360 300 C C 0.923 175.930 174.990 0.029 0.000 1.351 300 C CA -0.715 58.356 59.018 0.090 0.000 2.408 300 C CB 0.659 28.429 27.740 0.050 0.000 2.517 300 C HN 0.461 nan 8.230 nan 0.000 0.696 301 S N 0.537 116.248 115.700 0.018 0.000 2.560 301 S HA 0.230 4.741 4.470 0.067 0.000 0.284 301 S C 1.245 175.844 174.600 -0.002 0.000 1.327 301 S CA 0.264 58.465 58.200 0.002 0.000 1.055 301 S CB 0.557 63.753 63.200 -0.006 0.000 0.868 301 S HN 0.974 nan 8.310 nan 0.000 0.506 302 G N 2.914 111.710 108.800 -0.006 0.000 2.848 302 G HA2 0.218 4.218 3.960 0.067 0.000 0.208 302 G HA3 0.218 4.218 3.960 0.067 0.000 0.208 302 G C -0.108 174.790 174.900 -0.003 0.000 1.152 302 G CA 0.130 45.224 45.100 -0.009 0.000 0.789 302 G HN 0.617 nan 8.290 nan 0.000 0.531 303 V N 1.027 120.942 119.914 0.001 0.000 2.444 303 V HA 0.320 4.480 4.120 0.067 0.000 0.294 303 V C 0.102 176.213 176.094 0.028 0.000 1.022 303 V CA -0.761 61.545 62.300 0.010 0.000 0.850 303 V CB 1.621 33.446 31.823 0.005 0.000 0.992 303 V HN 0.076 nan 8.190 nan 0.000 0.426 304 T N 4.463 119.043 114.554 0.044 0.000 2.898 304 T HA 0.250 4.640 4.350 0.067 0.000 0.301 304 T C -0.140 174.655 174.700 0.158 0.000 1.049 304 T CA 0.091 62.238 62.100 0.078 0.000 1.095 304 T CB 0.449 69.350 68.868 0.056 0.000 0.976 304 T HN 0.530 nan 8.240 nan 0.000 0.539 305 F N 3.028 122.962 119.950 -0.026 0.000 2.451 305 F HA 0.194 4.761 4.527 0.066 0.000 0.356 305 F C 1.046 176.828 175.800 -0.031 0.000 1.178 305 F CA -1.102 56.883 58.000 -0.026 0.000 1.210 305 F CB 0.020 39.004 39.000 -0.027 0.000 1.504 305 F HN 0.577 nan 8.300 nan 0.000 0.598 306 Q N 0.000 119.886 119.800 0.144 0.000 2.315 306 Q HA 0.000 4.380 4.340 0.067 0.000 0.214 306 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 306 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481