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 3b9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.655 176.600 0.092 0.000 0.988 2 K CA 0.000 56.343 56.287 0.093 0.000 0.838 2 K CB 0.000 32.539 32.500 0.064 0.000 1.064 3 Q N 0.285 120.145 119.800 0.100 0.000 2.135 3 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 3 Q C 1.672 177.747 176.000 0.126 0.000 0.981 3 Q CA 2.200 58.038 55.803 0.059 0.000 0.856 3 Q CB -0.369 28.311 28.738 -0.095 0.000 0.902 3 Q HN 0.415 nan 8.270 nan 0.000 0.425 4 Y N 0.597 120.941 120.300 0.074 0.000 2.224 4 Y HA -0.141 4.409 4.550 0.001 0.000 0.289 4 Y C 1.514 177.402 175.900 -0.020 0.000 1.146 4 Y CA 1.290 59.400 58.100 0.016 0.000 1.182 4 Y CB 0.021 38.486 38.460 0.008 0.000 0.983 4 Y HN 0.040 nan 8.280 nan 0.000 0.524 5 L N -0.448 120.755 121.223 -0.034 0.000 2.179 5 L HA -0.114 4.226 4.340 0.001 0.000 0.208 5 L C 2.248 179.046 176.870 -0.120 0.000 1.096 5 L CA 1.186 55.956 54.840 -0.117 0.000 0.779 5 L CB -0.480 41.580 42.059 0.001 0.000 0.922 5 L HN 0.192 nan 8.230 nan 0.000 0.443 6 E N 0.256 120.417 120.200 -0.064 0.000 2.077 6 E HA -0.246 4.105 4.350 0.001 0.000 0.193 6 E C 2.082 178.620 176.600 -0.104 0.000 0.989 6 E CA 1.032 57.402 56.400 -0.051 0.000 0.800 6 E CB -0.081 29.617 29.700 -0.003 0.000 0.746 6 E HN 0.239 nan 8.360 nan 0.000 0.452 7 L N 0.685 121.815 121.223 -0.157 0.000 1.994 7 L HA -0.187 4.153 4.340 0.001 0.000 0.208 7 L C 2.185 178.875 176.870 -0.301 0.000 1.071 7 L CA 1.766 56.433 54.840 -0.289 0.000 0.745 7 L CB -0.412 41.464 42.059 -0.306 0.000 0.892 7 L HN 0.165 nan 8.230 nan 0.000 0.431 8 M N -1.156 118.229 119.600 -0.357 0.000 2.082 8 M HA -0.297 4.184 4.480 0.001 0.000 0.258 8 M C 2.379 178.577 176.300 -0.170 0.000 1.069 8 M CA 2.216 57.341 55.300 -0.291 0.000 1.102 8 M CB -0.321 32.071 32.600 -0.347 0.000 1.336 8 M HN 0.407 nan 8.290 nan 0.000 0.404 9 Q N 0.657 120.376 119.800 -0.136 0.000 2.096 9 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 9 Q C 1.802 177.760 176.000 -0.070 0.000 0.982 9 Q CA 1.923 57.680 55.803 -0.077 0.000 0.850 9 Q CB -0.271 28.438 28.738 -0.048 0.000 0.901 9 Q HN 0.372 nan 8.270 nan 0.000 0.422 10 K N -0.949 119.394 120.400 -0.095 0.000 2.097 10 K HA -0.106 4.214 4.320 0.001 0.000 0.206 10 K C 1.764 178.317 176.600 -0.079 0.000 1.049 10 K CA 1.415 57.651 56.287 -0.086 0.000 0.933 10 K CB 0.010 32.435 32.500 -0.126 0.000 0.717 10 K HN 0.162 nan 8.250 nan 0.000 0.442 11 V N 1.354 121.207 119.914 -0.102 0.000 2.427 11 V HA -0.215 3.906 4.120 0.001 0.000 0.248 11 V C 2.240 178.310 176.094 -0.041 0.000 1.051 11 V CA 1.011 63.271 62.300 -0.068 0.000 1.048 11 V CB -0.329 31.447 31.823 -0.077 0.000 0.666 11 V HN 0.280 nan 8.190 nan 0.000 0.456 12 L N 0.144 121.338 121.223 -0.047 0.000 2.056 12 L HA -0.120 4.220 4.340 0.001 0.000 0.207 12 L C 2.096 178.965 176.870 -0.001 0.000 1.078 12 L CA 1.913 56.740 54.840 -0.022 0.000 0.749 12 L CB -1.142 40.903 42.059 -0.023 0.000 0.901 12 L HN 0.346 nan 8.230 nan 0.000 0.433 13 D N -1.140 119.256 120.400 -0.006 0.000 2.194 13 D HA -0.089 4.551 4.640 0.001 0.000 0.204 13 D C 1.838 178.141 176.300 0.004 0.000 0.964 13 D CA 0.860 54.862 54.000 0.003 0.000 0.846 13 D CB 0.294 41.094 40.800 0.001 0.000 0.962 13 D HN 0.392 nan 8.370 nan 0.000 0.490 14 E N -0.411 119.788 120.200 -0.002 0.000 2.541 14 E HA 0.217 4.568 4.350 0.001 0.000 0.219 14 E C 0.859 177.466 176.600 0.011 0.000 0.922 14 E CA -0.231 56.172 56.400 0.006 0.000 1.095 14 E CB 1.140 30.843 29.700 0.005 0.000 1.112 14 E HN 0.032 nan 8.360 nan 0.000 0.516 15 G N 1.467 110.270 108.800 0.006 0.000 2.491 15 G HA2 0.168 4.129 3.960 0.001 0.000 0.242 15 G HA3 0.168 4.129 3.960 0.001 0.000 0.242 15 G C 0.196 175.104 174.900 0.013 0.000 1.266 15 G CA -0.048 45.060 45.100 0.013 0.000 0.844 15 G HN 0.068 nan 8.290 nan 0.000 0.571 16 T N -0.086 114.477 114.554 0.015 0.000 2.902 16 T HA 0.468 4.818 4.350 0.001 0.000 0.283 16 T C 0.086 174.786 174.700 -0.001 0.000 1.009 16 T CA -0.787 61.317 62.100 0.007 0.000 1.051 16 T CB 1.565 70.437 68.868 0.006 0.000 0.999 16 T HN 0.558 nan 8.240 nan 0.000 0.474 17 Q N 1.465 121.263 119.800 -0.004 0.000 2.364 17 Q HA 0.330 4.670 4.340 0.001 0.000 0.267 17 Q C -0.407 175.583 176.000 -0.018 0.000 0.999 17 Q CA 0.047 55.844 55.803 -0.010 0.000 0.886 17 Q CB 0.912 29.647 28.738 -0.005 0.000 1.243 17 Q HN 0.564 nan 8.270 nan 0.000 0.415 18 K N 1.921 122.303 120.400 -0.030 0.000 2.498 18 K HA 0.289 4.609 4.320 0.001 0.000 0.254 18 K C -1.040 175.537 176.600 -0.038 0.000 0.933 18 K CA -0.708 55.556 56.287 -0.038 0.000 0.806 18 K CB 1.670 34.137 32.500 -0.055 0.000 1.301 18 K HN 0.491 nan 8.250 nan 0.000 0.432 19 N N 1.524 120.208 118.700 -0.026 0.000 2.399 19 N HA 0.076 4.816 4.740 0.001 0.000 0.250 19 N C -1.101 174.393 175.510 -0.026 0.000 1.272 19 N CA 0.485 53.525 53.050 -0.016 0.000 0.928 19 N CB 0.588 39.072 38.487 -0.005 0.000 1.158 19 N HN 0.561 nan 8.380 nan 0.000 0.463 20 D N -1.409 118.989 120.400 -0.002 0.000 2.626 20 D HA 0.155 4.796 4.640 0.001 0.000 0.278 20 D C 0.385 176.713 176.300 0.047 0.000 1.211 20 D CA -0.628 53.373 54.000 0.002 0.000 0.903 20 D CB 1.039 41.827 40.800 -0.020 0.000 1.408 20 D HN 0.465 nan 8.370 nan 0.000 0.454 21 R N -0.180 120.359 120.500 0.064 0.000 2.112 21 R HA -0.201 4.139 4.340 0.001 0.000 0.242 21 R C 1.885 178.238 176.300 0.089 0.000 1.137 21 R CA 3.002 59.151 56.100 0.081 0.000 0.944 21 R CB -0.981 29.382 30.300 0.105 0.000 0.857 21 R HN 0.668 nan 8.270 nan 0.000 0.435 22 T N -3.124 111.498 114.554 0.113 0.000 3.025 22 T HA 0.063 4.414 4.350 0.001 0.000 0.270 22 T C 1.498 176.233 174.700 0.058 0.000 1.126 22 T CA 1.122 63.275 62.100 0.089 0.000 1.105 22 T CB -0.189 68.725 68.868 0.077 0.000 0.884 22 T HN 0.620 nan 8.240 nan 0.000 0.522 23 G N 0.241 109.077 108.800 0.060 0.000 2.205 23 G HA2 -0.347 3.613 3.960 0.001 0.000 0.261 23 G HA3 -0.347 3.613 3.960 0.001 0.000 0.261 23 G C 1.059 175.985 174.900 0.044 0.000 0.980 23 G CA 0.761 45.886 45.100 0.041 0.000 0.632 23 G HN 0.561 nan 8.290 nan 0.000 0.533 24 T N 0.577 115.172 114.554 0.069 0.000 2.788 24 T HA 0.352 4.702 4.350 0.001 0.000 0.268 24 T C 1.786 176.543 174.700 0.096 0.000 1.044 24 T CA 2.026 64.172 62.100 0.078 0.000 1.139 24 T CB -0.463 68.447 68.868 0.070 0.000 0.867 24 T HN 2.284 nan 8.240 nan 0.000 0.454 25 G N 1.387 110.245 108.800 0.097 0.000 2.767 25 G HA2 0.097 4.057 3.960 0.001 0.000 0.686 25 G HA3 0.097 4.057 3.960 0.001 0.000 0.686 25 G C -0.210 174.699 174.900 0.016 0.000 1.213 25 G CA -0.494 44.629 45.100 0.038 0.000 0.803 25 G HN 0.891 nan 8.290 nan 0.000 0.603 26 T N -0.925 113.591 114.554 -0.063 0.000 2.868 26 T HA 0.738 5.089 4.350 0.001 0.000 0.306 26 T C -0.260 174.397 174.700 -0.071 0.000 1.224 26 T CA -1.029 60.991 62.100 -0.134 0.000 1.012 26 T CB 1.865 70.542 68.868 -0.317 0.000 1.221 26 T HN 1.062 nan 8.240 nan 0.000 0.499 27 L N 2.132 123.327 121.223 -0.048 0.000 2.275 27 L HA 0.694 5.035 4.340 0.001 0.000 0.288 27 L C 0.209 177.084 176.870 0.008 0.000 1.046 27 L CA -0.678 54.152 54.840 -0.016 0.000 0.805 27 L CB 1.620 43.674 42.059 -0.009 0.000 1.193 27 L HN 0.873 nan 8.230 nan 0.000 0.426 28 S N 4.672 120.386 115.700 0.023 0.000 2.557 28 S HA 0.738 5.209 4.470 0.001 0.000 0.291 28 S C -0.651 173.997 174.600 0.080 0.000 1.116 28 S CA -0.702 57.541 58.200 0.071 0.000 0.992 28 S CB 1.190 64.421 63.200 0.051 0.000 1.028 28 S HN 0.502 nan 8.310 nan 0.000 0.484 29 I N 0.960 121.593 120.570 0.105 0.000 2.910 29 I HA 0.783 4.953 4.170 0.001 0.000 0.310 29 I C -1.462 174.793 176.117 0.229 0.000 1.043 29 I CA -1.119 60.257 61.300 0.127 0.000 1.053 29 I CB 1.713 39.753 38.000 0.066 0.000 1.242 29 I HN 0.582 nan 8.210 nan 0.000 0.452 30 F N 2.835 122.811 119.950 0.043 0.000 2.445 30 F HA 0.743 5.270 4.527 0.001 0.000 0.348 30 F C 0.240 176.070 175.800 0.050 0.000 1.125 30 F CA -0.322 57.705 58.000 0.045 0.000 0.983 30 F CB 0.992 40.011 39.000 0.033 0.000 1.198 30 F HN 0.947 nan 8.300 nan 0.000 0.436 31 G N 4.159 112.694 108.800 -0.442 0.000 3.409 31 G HA2 0.149 4.109 3.960 0.001 0.000 0.686 31 G HA3 0.149 4.109 3.960 0.001 0.000 0.686 31 G C -1.752 173.101 174.900 -0.079 0.000 1.017 31 G CA -0.351 44.493 45.100 -0.427 0.000 0.854 31 G HN 1.357 nan 8.290 nan 0.000 0.508 32 H N 0.709 119.669 119.070 -0.183 0.000 3.094 32 H HA 0.726 5.282 4.556 0.001 0.000 0.346 32 H C -0.806 174.501 175.328 -0.034 0.000 1.238 32 H CA -0.321 55.705 56.048 -0.037 0.000 1.209 32 H CB 1.896 31.721 29.762 0.104 0.000 1.911 32 H HN 0.788 nan 8.280 nan 0.000 0.540 33 Q N 4.489 123.964 119.800 -0.542 0.000 2.372 33 Q HA 0.614 4.954 4.340 0.001 0.000 0.273 33 Q C -1.604 174.167 176.000 -0.381 0.000 1.078 33 Q CA -0.946 54.660 55.803 -0.328 0.000 0.806 33 Q CB 1.837 30.412 28.738 -0.272 0.000 1.332 33 Q HN 0.712 nan 8.270 nan 0.000 0.435 34 M N 2.324 121.842 119.600 -0.137 0.000 2.501 34 M HA 0.544 5.024 4.480 0.001 0.000 0.293 34 M C -1.059 175.042 176.300 -0.332 0.000 1.192 34 M CA -0.722 54.436 55.300 -0.236 0.000 0.886 34 M CB 2.916 35.422 32.600 -0.157 0.000 1.710 34 M HN 0.525 nan 8.290 nan 0.000 0.457 35 R N 1.561 121.774 120.500 -0.478 0.000 2.599 35 R HA 0.727 5.067 4.340 0.001 0.000 0.295 35 R C -2.107 173.857 176.300 -0.561 0.000 0.963 35 R CA -0.349 55.530 56.100 -0.369 0.000 0.883 35 R CB 1.357 31.528 30.300 -0.214 0.000 1.171 35 R HN 0.601 nan 8.270 nan 0.000 0.450 36 F N 2.893 122.857 119.950 0.022 0.000 2.460 36 F HA 0.294 4.822 4.527 0.001 0.000 0.341 36 F C 0.280 176.131 175.800 0.085 0.000 1.130 36 F CA -1.006 57.038 58.000 0.073 0.000 0.962 36 F CB 1.547 40.629 39.000 0.137 0.000 1.171 36 F HN 0.410 nan 8.300 nan 0.000 0.436 37 N N 4.064 122.880 118.700 0.193 0.000 2.420 37 N HA 0.125 4.865 4.740 0.001 0.000 0.262 37 N C 0.566 176.187 175.510 0.186 0.000 1.144 37 N CA 0.131 53.273 53.050 0.155 0.000 0.952 37 N CB 0.866 39.412 38.487 0.098 0.000 1.081 37 N HN 0.767 nan 8.380 nan 0.000 0.480 38 L N 2.685 124.018 121.223 0.184 0.000 2.551 38 L HA -0.041 4.300 4.340 0.001 0.000 0.228 38 L C 2.009 178.994 176.870 0.192 0.000 1.153 38 L CA 0.454 55.413 54.840 0.197 0.000 0.851 38 L CB -0.105 42.047 42.059 0.155 0.000 0.959 38 L HN 0.605 nan 8.230 nan 0.000 0.451 39 Q N -0.127 119.758 119.800 0.142 0.000 2.245 39 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 39 Q C 1.354 177.428 176.000 0.122 0.000 0.955 39 Q CA 1.000 56.878 55.803 0.125 0.000 0.870 39 Q CB 0.305 29.098 28.738 0.091 0.000 0.945 39 Q HN 0.378 nan 8.270 nan 0.000 0.461 40 D N -0.610 119.864 120.400 0.124 0.000 2.312 40 D HA 0.117 4.758 4.640 0.001 0.000 0.211 40 D C 0.466 176.838 176.300 0.120 0.000 0.964 40 D CA 1.182 55.248 54.000 0.110 0.000 0.877 40 D CB 0.522 41.385 40.800 0.106 0.000 0.924 40 D HN 0.331 nan 8.370 nan 0.000 0.515 41 G N -0.436 108.453 108.800 0.149 0.000 2.353 41 G HA2 0.056 4.017 3.960 0.001 0.000 0.308 41 G HA3 0.056 4.017 3.960 0.001 0.000 0.308 41 G C -1.639 173.370 174.900 0.181 0.000 1.418 41 G CA -1.156 44.037 45.100 0.156 0.000 0.966 41 G HN -0.008 nan 8.290 nan 0.000 0.638 42 F N 3.185 123.136 119.950 0.001 0.000 2.471 42 F HA 0.515 5.042 4.527 0.001 0.000 0.365 42 F C -1.242 174.499 175.800 -0.100 0.000 1.095 42 F CA -2.229 55.731 58.000 -0.066 0.000 1.174 42 F CB 1.346 40.245 39.000 -0.170 0.000 1.105 42 F HN 0.158 nan 8.300 nan 0.000 0.535 43 P HA 0.025 nan 4.420 nan 0.000 0.235 43 P C -0.758 176.154 177.300 -0.646 0.000 1.765 43 P CA 0.030 62.789 63.100 -0.568 0.000 1.034 43 P CB 0.056 31.307 31.700 -0.749 0.000 1.984 44 L N 2.987 123.955 121.223 -0.424 0.000 2.272 44 L HA 0.231 4.572 4.340 0.001 0.000 0.289 44 L C -0.007 176.773 176.870 -0.150 0.000 1.032 44 L CA -0.724 53.917 54.840 -0.332 0.000 0.810 44 L CB 1.497 43.358 42.059 -0.329 0.000 1.205 44 L HN -0.134 nan 8.230 nan 0.000 0.422 45 V N 4.679 124.471 119.914 -0.204 0.000 2.644 45 V HA -0.019 4.102 4.120 0.001 0.000 0.305 45 V C 1.467 177.619 176.094 0.097 0.000 1.053 45 V CA 1.313 63.525 62.300 -0.146 0.000 1.186 45 V CB 0.646 32.238 31.823 -0.384 0.000 0.895 45 V HN 1.023 nan 8.190 nan 0.000 0.490 46 T N -0.948 113.668 114.554 0.104 0.000 2.985 46 T HA -0.032 4.318 4.350 0.001 0.000 0.254 46 T C 1.331 176.119 174.700 0.146 0.000 1.021 46 T CA 0.470 62.659 62.100 0.149 0.000 0.957 46 T CB 0.029 68.983 68.868 0.144 0.000 1.047 46 T HN 0.758 nan 8.240 nan 0.000 0.511 47 T N 0.297 114.901 114.554 0.083 0.000 3.129 47 T HA 0.263 4.614 4.350 0.001 0.000 0.251 47 T C 0.365 175.083 174.700 0.029 0.000 1.117 47 T CA -0.343 61.766 62.100 0.014 0.000 1.034 47 T CB -0.518 68.316 68.868 -0.057 0.000 0.968 47 T HN 0.780 nan 8.240 nan 0.000 0.526 48 K N -0.090 120.338 120.400 0.048 0.000 2.551 48 K HA 0.511 4.832 4.320 0.001 0.000 0.269 48 K C -1.080 175.563 176.600 0.072 0.000 0.949 48 K CA -1.228 55.095 56.287 0.060 0.000 0.849 48 K CB 1.691 34.205 32.500 0.024 0.000 1.411 48 K HN -0.060 nan 8.250 nan 0.000 0.432 49 R N 1.482 122.026 120.500 0.074 0.000 2.484 49 R HA 0.133 4.474 4.340 0.001 0.000 0.293 49 R C -1.027 175.372 176.300 0.164 0.000 1.023 49 R CA -0.080 56.086 56.100 0.111 0.000 1.037 49 R CB 0.217 30.565 30.300 0.081 0.000 0.951 49 R HN 0.665 nan 8.270 nan 0.000 0.418 50 C N 3.936 123.380 119.300 0.240 0.000 2.341 50 C HA 0.214 4.674 4.460 0.001 0.000 0.338 50 C C 0.260 175.348 174.990 0.164 0.000 1.257 50 C CA -0.628 58.486 59.018 0.160 0.000 1.883 50 C CB 0.811 28.558 27.740 0.011 0.000 2.334 50 C HN 0.768 nan 8.230 nan 0.000 0.524 51 H N 3.343 122.441 119.070 0.045 0.000 3.205 51 H HA 0.101 4.658 4.556 0.001 0.000 0.262 51 H C 0.763 176.010 175.328 -0.136 0.000 1.333 51 H CA -0.069 55.988 56.048 0.016 0.000 1.499 51 H CB 0.427 30.254 29.762 0.109 0.000 1.609 51 H HN 0.684 nan 8.280 nan 0.000 0.498 52 L N 3.988 125.056 121.223 -0.257 0.000 2.012 52 L HA -0.238 4.102 4.340 0.001 0.000 0.210 52 L C 2.890 179.605 176.870 -0.257 0.000 1.073 52 L CA 1.421 56.084 54.840 -0.295 0.000 0.748 52 L CB -0.340 41.598 42.059 -0.202 0.000 0.891 52 L HN 0.565 nan 8.230 nan 0.000 0.431 53 R N -0.406 119.905 120.500 -0.315 0.000 2.134 53 R HA -0.244 4.097 4.340 0.001 0.000 0.248 53 R C 2.337 178.548 176.300 -0.148 0.000 1.143 53 R CA 2.235 58.205 56.100 -0.217 0.000 0.957 53 R CB -0.262 29.772 30.300 -0.444 0.000 0.867 53 R HN 0.257 nan 8.270 nan 0.000 0.441 54 S N 0.033 115.588 115.700 -0.242 0.000 2.371 54 S HA -0.013 4.458 4.470 0.001 0.000 0.224 54 S C 1.867 176.426 174.600 -0.068 0.000 1.029 54 S CA 1.171 59.390 58.200 0.033 0.000 0.978 54 S CB -0.103 63.312 63.200 0.359 0.000 0.833 54 S HN 0.285 nan 8.310 nan 0.000 0.466 55 I N 1.555 121.892 120.570 -0.388 0.000 2.113 55 I HA -0.211 3.959 4.170 0.001 0.000 0.238 55 I C 2.038 177.999 176.117 -0.259 0.000 1.070 55 I CA 1.344 62.357 61.300 -0.479 0.000 1.332 55 I CB -0.475 37.121 38.000 -0.673 0.000 1.044 55 I HN 0.247 nan 8.210 nan 0.000 0.402 56 I N -0.142 120.281 120.570 -0.245 0.000 2.163 56 I HA -0.334 3.837 4.170 0.001 0.000 0.243 56 I C 2.622 178.666 176.117 -0.121 0.000 1.085 56 I CA 1.441 62.595 61.300 -0.244 0.000 1.347 56 I CB -0.783 37.077 38.000 -0.234 0.000 1.044 56 I HN 0.334 nan 8.210 nan 0.000 0.408 57 H N 0.343 119.425 119.070 0.020 0.000 2.423 57 H HA -0.132 4.424 4.556 0.001 0.000 0.297 57 H C 2.126 177.536 175.328 0.137 0.000 1.075 57 H CA 1.338 57.452 56.048 0.111 0.000 1.342 57 H CB -0.002 29.740 29.762 -0.035 0.000 1.395 57 H HN 0.457 nan 8.280 nan 0.000 0.530 58 E N 0.507 120.761 120.200 0.090 0.000 2.051 58 E HA -0.155 4.196 4.350 0.001 0.000 0.192 58 E C 2.240 178.630 176.600 -0.349 0.000 0.991 58 E CA 0.700 57.053 56.400 -0.078 0.000 0.799 58 E CB 0.017 29.660 29.700 -0.095 0.000 0.748 58 E HN 0.152 nan 8.360 nan 0.000 0.449 59 L N 1.168 122.254 121.223 -0.228 0.000 1.989 59 L HA -0.205 4.135 4.340 0.001 0.000 0.211 59 L C 2.272 179.180 176.870 0.064 0.000 1.071 59 L CA 1.627 56.409 54.840 -0.097 0.000 0.749 59 L CB -0.564 41.444 42.059 -0.085 0.000 0.890 59 L HN 0.229 nan 8.230 nan 0.000 0.431 60 L N -1.980 119.304 121.223 0.102 0.000 2.081 60 L HA -0.273 4.067 4.340 0.001 0.000 0.212 60 L C 2.427 179.382 176.870 0.142 0.000 1.080 60 L CA 1.854 56.805 54.840 0.184 0.000 0.754 60 L CB -0.888 41.329 42.059 0.263 0.000 0.893 60 L HN 0.562 nan 8.230 nan 0.000 0.433 61 W N 0.696 121.939 121.300 -0.095 0.000 2.379 61 W HA -0.207 4.453 4.660 0.001 0.000 0.307 61 W C 2.298 178.789 176.519 -0.046 0.000 1.200 61 W CA 1.128 58.352 57.345 -0.202 0.000 1.297 61 W CB -0.385 29.037 29.460 -0.063 0.000 1.140 61 W HN -0.034 nan 8.180 nan 0.000 0.507 62 F N 0.735 120.610 119.950 -0.126 0.000 2.065 62 F HA -0.231 4.296 4.527 0.000 0.000 0.298 62 F C 2.358 178.092 175.800 -0.111 0.000 1.112 62 F CA 1.546 59.299 58.000 -0.411 0.000 1.212 62 F CB -1.624 37.041 39.000 -0.558 0.000 0.975 62 F HN -0.142 nan 8.300 nan 0.000 0.476 63 L N -0.645 120.787 121.223 0.348 0.000 2.187 63 L HA -0.251 4.090 4.340 0.001 0.000 0.213 63 L C 2.300 179.382 176.870 0.355 0.000 1.100 63 L CA 1.167 56.279 54.840 0.455 0.000 0.765 63 L CB -0.681 41.636 42.059 0.429 0.000 0.904 63 L HN 0.255 nan 8.230 nan 0.000 0.437 64 Q N -0.433 119.445 119.800 0.130 0.000 2.230 64 Q HA -0.031 4.309 4.340 0.001 0.000 0.202 64 Q C 1.564 177.526 176.000 -0.064 0.000 0.963 64 Q CA 0.786 56.591 55.803 0.004 0.000 0.866 64 Q CB 0.126 28.799 28.738 -0.108 0.000 0.931 64 Q HN 0.606 nan 8.270 nan 0.000 0.452 65 G N 1.313 110.055 108.800 -0.097 0.000 2.143 65 G HA2 -0.237 3.723 3.960 0.001 0.000 0.249 65 G HA3 -0.237 3.723 3.960 0.001 0.000 0.249 65 G C -0.328 174.440 174.900 -0.221 0.000 0.981 65 G CA 0.215 45.237 45.100 -0.131 0.000 0.665 65 G HN 0.324 nan 8.290 nan 0.000 0.528 66 D N 0.642 120.842 120.400 -0.334 0.000 2.351 66 D HA 0.479 5.120 4.640 0.001 0.000 0.251 66 D C 1.578 177.568 176.300 -0.515 0.000 1.137 66 D CA 0.946 54.771 54.000 -0.293 0.000 0.879 66 D CB 1.014 41.689 40.800 -0.210 0.000 1.181 66 D HN 0.363 nan 8.370 nan 0.000 0.448 67 T N 0.424 114.858 114.554 -0.201 0.000 3.231 67 T HA 0.132 4.483 4.350 0.001 0.000 0.292 67 T C 0.251 175.040 174.700 0.147 0.000 1.001 67 T CA -0.701 61.303 62.100 -0.160 0.000 0.920 67 T CB -0.066 68.690 68.868 -0.187 0.000 1.140 67 T HN 0.256 nan 8.240 nan 0.000 0.525 68 N N 1.653 120.514 118.700 0.268 0.000 2.405 68 N HA 0.325 5.065 4.740 0.001 0.000 0.299 68 N C 1.060 176.762 175.510 0.321 0.000 1.075 68 N CA -0.564 52.632 53.050 0.243 0.000 0.884 68 N CB 1.898 40.469 38.487 0.139 0.000 1.194 68 N HN 0.441 nan 8.380 nan 0.000 0.491 69 I N 0.603 121.221 120.570 0.079 0.000 3.564 69 I HA 0.140 4.311 4.170 0.001 0.000 0.294 69 I C 1.723 177.670 176.117 -0.284 0.000 1.289 69 I CA 0.189 61.381 61.300 -0.181 0.000 1.325 69 I CB -0.066 37.766 38.000 -0.281 0.000 1.039 69 I HN 0.384 nan 8.210 nan 0.000 0.474 70 A N 1.867 124.625 122.820 -0.104 0.000 1.892 70 A HA -0.305 4.015 4.320 0.001 0.000 0.218 70 A C 2.322 179.911 177.584 0.008 0.000 1.188 70 A CA 2.154 54.159 52.037 -0.054 0.000 0.631 70 A CB -1.257 17.767 19.000 0.040 0.000 0.822 70 A HN 0.714 nan 8.150 nan 0.000 0.447 71 Y N 0.535 120.819 120.300 -0.027 0.000 2.224 71 Y HA -0.161 4.389 4.550 0.001 0.000 0.289 71 Y C 1.899 177.722 175.900 -0.129 0.000 1.146 71 Y CA 1.823 59.919 58.100 -0.007 0.000 1.182 71 Y CB -0.244 38.309 38.460 0.154 0.000 0.983 71 Y HN 0.235 nan 8.280 nan 0.000 0.524 72 L N -0.842 120.219 121.223 -0.271 0.000 2.046 72 L HA -0.258 4.082 4.340 0.001 0.000 0.208 72 L C 2.438 179.200 176.870 -0.181 0.000 1.077 72 L CA 1.727 56.359 54.840 -0.345 0.000 0.747 72 L CB -0.843 40.996 42.059 -0.367 0.000 0.896 72 L HN 0.376 nan 8.230 nan 0.000 0.432 73 H N -0.275 118.660 119.070 -0.225 0.000 2.326 73 H HA -0.166 4.391 4.556 0.001 0.000 0.301 73 H C 2.165 177.372 175.328 -0.202 0.000 1.081 73 H CA 1.047 56.993 56.048 -0.169 0.000 1.334 73 H CB 0.196 29.902 29.762 -0.093 0.000 1.385 73 H HN 0.358 nan 8.280 nan 0.000 0.504 74 E N 0.397 120.550 120.200 -0.079 0.000 2.187 74 E HA -0.170 4.180 4.350 0.001 0.000 0.199 74 E C 1.002 177.437 176.600 -0.275 0.000 1.004 74 E CA 1.003 57.310 56.400 -0.155 0.000 0.813 74 E CB 0.114 29.720 29.700 -0.156 0.000 0.736 74 E HN 0.411 nan 8.360 nan 0.000 0.468 75 N N 0.168 118.607 118.700 -0.435 0.000 2.234 75 N HA 0.050 4.790 4.740 0.001 0.000 0.227 75 N C -0.571 174.665 175.510 -0.457 0.000 1.151 75 N CA 0.037 52.721 53.050 -0.611 0.000 0.865 75 N CB 0.712 38.461 38.487 -1.230 0.000 1.066 75 N HN 0.099 nan 8.380 nan 0.000 0.515 76 N N 0.269 118.806 118.700 -0.272 0.000 2.747 76 N HA -0.139 4.602 4.740 0.001 0.000 0.249 76 N C -1.026 174.418 175.510 -0.109 0.000 1.107 76 N CA 0.453 53.398 53.050 -0.175 0.000 0.707 76 N CB -1.190 37.212 38.487 -0.141 0.000 1.054 76 N HN -0.011 nan 8.380 nan 0.000 0.555 77 V N 0.929 120.780 119.914 -0.104 0.000 2.384 77 V HA 0.397 4.518 4.120 0.001 0.000 0.287 77 V C 1.218 177.348 176.094 0.060 0.000 1.020 77 V CA 0.009 62.303 62.300 -0.010 0.000 0.850 77 V CB 1.766 33.556 31.823 -0.054 0.000 0.987 77 V HN 0.363 nan 8.190 nan 0.000 0.436 78 T N 0.122 114.720 114.554 0.073 0.000 3.132 78 T HA 0.166 4.516 4.350 0.001 0.000 0.274 78 T C 1.263 176.030 174.700 0.111 0.000 1.011 78 T CA 0.299 62.460 62.100 0.102 0.000 0.899 78 T CB -0.325 68.549 68.868 0.009 0.000 1.089 78 T HN 0.601 nan 8.240 nan 0.000 0.543 79 I N -3.536 117.092 120.570 0.096 0.000 2.916 79 I HA 0.257 4.428 4.170 0.001 0.000 0.267 79 I C 1.535 177.635 176.117 -0.029 0.000 1.263 79 I CA 0.541 61.847 61.300 0.011 0.000 1.471 79 I CB -0.457 37.526 38.000 -0.028 0.000 1.089 79 I HN 0.169 nan 8.210 nan 0.000 0.468 80 W N 1.284 122.703 121.300 0.198 0.000 3.177 80 W HA 0.162 4.823 4.660 0.001 0.000 0.309 80 W C 1.567 178.290 176.519 0.340 0.000 1.224 80 W CA -0.284 57.255 57.345 0.323 0.000 1.718 80 W CB 0.147 29.680 29.460 0.121 0.000 1.078 80 W HN 0.052 nan 8.180 nan 0.000 0.618 81 D N 0.822 121.438 120.400 0.360 0.000 2.190 81 D HA -0.215 4.426 4.640 0.001 0.000 0.200 81 D C 1.393 177.745 176.300 0.087 0.000 0.992 81 D CA 1.476 55.611 54.000 0.225 0.000 0.854 81 D CB -0.235 40.660 40.800 0.157 0.000 0.936 81 D HN 0.197 nan 8.370 nan 0.000 0.462 82 E N -1.168 118.946 120.200 -0.144 0.000 2.472 82 E HA -0.090 4.261 4.350 0.001 0.000 0.200 82 E C 1.110 177.385 176.600 -0.541 0.000 1.046 82 E CA 0.487 56.531 56.400 -0.594 0.000 0.871 82 E CB -0.041 28.910 29.700 -1.249 0.000 0.806 82 E HN 0.512 nan 8.360 nan 0.000 0.533 83 W N -0.724 120.694 121.300 0.196 0.000 2.555 83 W HA 0.482 5.142 4.660 0.001 0.000 0.324 83 W C 0.307 176.950 176.519 0.205 0.000 0.973 83 W CA -0.456 57.027 57.345 0.230 0.000 1.481 83 W CB 0.069 29.754 29.460 0.375 0.000 1.064 83 W HN -0.114 nan 8.180 nan 0.000 0.543 84 A N 2.310 125.346 122.820 0.360 0.000 2.371 84 A HA 0.288 4.609 4.320 0.001 0.000 0.257 84 A C 0.309 177.982 177.584 0.148 0.000 1.089 84 A CA 0.020 52.198 52.037 0.235 0.000 0.794 84 A CB 0.179 19.292 19.000 0.188 0.000 1.029 84 A HN 0.161 nan 8.150 nan 0.000 0.488 85 D N 0.657 121.126 120.400 0.115 0.000 2.414 85 D HA 0.055 4.695 4.640 0.001 0.000 0.251 85 D C 1.180 177.518 176.300 0.063 0.000 1.252 85 D CA 0.144 54.191 54.000 0.078 0.000 0.999 85 D CB 0.280 41.118 40.800 0.064 0.000 1.093 85 D HN 0.578 nan 8.370 nan 0.000 0.515 86 E N 0.466 120.695 120.200 0.048 0.000 2.209 86 E HA -0.275 4.075 4.350 0.001 0.000 0.196 86 E C 0.743 177.367 176.600 0.041 0.000 0.993 86 E CA 1.152 57.577 56.400 0.042 0.000 0.819 86 E CB -0.969 28.750 29.700 0.032 0.000 0.745 86 E HN 0.655 nan 8.360 nan 0.000 0.477 87 N N 0.717 119.440 118.700 0.039 0.000 2.521 87 N HA 0.082 4.822 4.740 0.001 0.000 0.188 87 N C 0.715 176.247 175.510 0.037 0.000 1.146 87 N CA 0.305 53.377 53.050 0.036 0.000 0.893 87 N CB 0.208 38.714 38.487 0.032 0.000 0.975 87 N HN 0.415 nan 8.380 nan 0.000 0.451 88 G N 1.091 109.917 108.800 0.043 0.000 2.147 88 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 88 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 88 G C -0.748 174.187 174.900 0.059 0.000 1.005 88 G CA -0.233 44.886 45.100 0.033 0.000 0.713 88 G HN 0.272 nan 8.290 nan 0.000 0.515 89 D N -0.552 119.891 120.400 0.071 0.000 2.175 89 D HA 0.559 5.200 4.640 0.001 0.000 0.248 89 D C 1.433 177.789 176.300 0.093 0.000 1.047 89 D CA -0.430 53.613 54.000 0.073 0.000 0.883 89 D CB 1.490 42.318 40.800 0.048 0.000 1.180 89 D HN 0.108 nan 8.370 nan 0.000 0.438 90 L N 1.113 122.383 121.223 0.078 0.000 2.664 90 L HA 0.281 4.621 4.340 0.001 0.000 0.233 90 L C 1.199 178.075 176.870 0.010 0.000 1.113 90 L CA 0.049 54.933 54.840 0.072 0.000 0.896 90 L CB 0.102 42.180 42.059 0.032 0.000 1.163 90 L HN 0.629 nan 8.230 nan 0.000 0.497 91 G N 1.254 110.045 108.800 -0.015 0.000 2.757 91 G HA2 -0.171 3.789 3.960 0.001 0.000 0.638 91 G HA3 -0.171 3.789 3.960 0.001 0.000 0.638 91 G C -2.603 172.234 174.900 -0.106 0.000 1.344 91 G CA -0.631 44.437 45.100 -0.053 0.000 0.855 91 G HN -0.033 nan 8.290 nan 0.000 0.537 92 P HA 0.318 nan 4.420 nan 0.000 0.225 92 P C 0.986 178.149 177.300 -0.229 0.000 1.768 92 P CA 0.498 63.498 63.100 -0.167 0.000 0.943 92 P CB -0.431 31.170 31.700 -0.166 0.000 1.936 93 V N -2.019 117.738 119.914 -0.261 0.000 3.641 93 V HA 0.101 4.222 4.120 0.001 0.000 0.286 93 V C 1.504 177.355 176.094 -0.405 0.000 1.027 93 V CA -0.378 61.694 62.300 -0.379 0.000 1.032 93 V CB -0.914 30.684 31.823 -0.377 0.000 1.238 93 V HN 0.110 nan 8.190 nan 0.000 0.439 94 Y N 1.515 121.548 120.300 -0.444 0.000 1.837 94 Y HA -0.385 4.165 4.550 0.001 0.000 0.148 94 Y C 2.681 178.078 175.900 -0.840 0.000 1.041 94 Y CA 3.089 60.719 58.100 -0.784 0.000 0.733 94 Y CB -1.951 35.677 38.460 -1.386 0.000 0.619 94 Y HN 0.788 nan 8.280 nan 0.000 0.645 95 G N -0.902 107.515 108.800 -0.638 0.000 2.469 95 G HA2 -0.318 3.643 3.960 0.001 0.000 0.220 95 G HA3 -0.318 3.643 3.960 0.001 0.000 0.220 95 G C 1.700 176.511 174.900 -0.149 0.000 1.136 95 G CA 1.298 46.153 45.100 -0.410 0.000 0.759 95 G HN 0.259 nan 8.290 nan 0.000 0.562 96 K N 0.036 120.333 120.400 -0.172 0.000 2.063 96 K HA -0.087 4.233 4.320 0.001 0.000 0.208 96 K C 2.578 179.218 176.600 0.066 0.000 1.048 96 K CA 1.227 57.477 56.287 -0.062 0.000 0.928 96 K CB -0.139 32.299 32.500 -0.104 0.000 0.713 96 K HN 0.291 nan 8.250 nan 0.000 0.442 97 Q N -1.316 118.541 119.800 0.096 0.000 2.269 97 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 97 Q C 2.015 178.323 176.000 0.513 0.000 0.946 97 Q CA 0.740 56.727 55.803 0.306 0.000 0.877 97 Q CB -0.223 28.692 28.738 0.296 0.000 0.963 97 Q HN 0.335 nan 8.270 nan 0.000 0.472 98 W N 1.430 122.829 121.300 0.164 0.000 2.407 98 W HA -0.030 4.630 4.660 0.000 0.000 0.305 98 W C 2.078 178.697 176.519 0.167 0.000 1.196 98 W CA 0.543 57.995 57.345 0.178 0.000 1.311 98 W CB -0.255 29.323 29.460 0.197 0.000 1.135 98 W HN 0.097 nan 8.180 nan 0.000 0.514 99 R N -0.711 120.015 120.500 0.377 0.000 2.189 99 R HA 0.274 4.615 4.340 0.001 0.000 0.203 99 R C 0.592 177.004 176.300 0.187 0.000 1.012 99 R CA 1.041 57.283 56.100 0.237 0.000 1.015 99 R CB -0.531 29.846 30.300 0.130 0.000 0.938 99 R HN 0.021 nan 8.270 nan 0.000 0.472 100 A N -0.190 122.765 122.820 0.226 0.000 3.368 100 A HA 0.094 4.414 4.320 0.001 0.000 0.211 100 A C -1.044 176.733 177.584 0.322 0.000 1.004 100 A CA -0.689 51.508 52.037 0.266 0.000 1.059 100 A CB -0.341 18.769 19.000 0.184 0.000 1.298 100 A HN 0.312 nan 8.150 nan 0.000 0.613 101 W N 3.478 124.835 121.300 0.095 0.000 2.520 101 W HA 0.166 4.826 4.660 0.000 0.000 0.337 101 W C -2.811 173.671 176.519 -0.063 0.000 1.406 101 W CA -0.725 56.637 57.345 0.029 0.000 1.318 101 W CB 0.532 30.012 29.460 0.033 0.000 1.338 101 W HN 0.322 nan 8.180 nan 0.000 0.570 102 P HA 0.056 nan 4.420 nan 0.000 0.282 102 P C 0.038 177.265 177.300 -0.121 0.000 1.262 102 P CA 0.197 63.092 63.100 -0.342 0.000 0.773 102 P CB 0.986 32.456 31.700 -0.382 0.000 0.879 103 T N 1.136 115.666 114.554 -0.040 0.000 2.874 103 T HA 0.347 4.697 4.350 0.001 0.000 0.281 103 T C -1.615 173.078 174.700 -0.013 0.000 0.994 103 T CA -1.679 60.463 62.100 0.069 0.000 1.015 103 T CB -0.050 68.860 68.868 0.070 0.000 1.028 103 T HN 0.136 nan 8.240 nan 0.000 0.523 104 P HA -0.019 nan 4.420 nan 0.000 0.217 104 P C 0.856 178.152 177.300 -0.007 0.000 1.151 104 P CA 0.865 63.964 63.100 -0.003 0.000 0.828 104 P CB -0.106 31.604 31.700 0.017 0.000 0.788 105 D N -0.958 119.444 120.400 0.005 0.000 2.663 105 D HA 0.073 4.714 4.640 0.001 0.000 0.243 105 D C 1.134 177.435 176.300 0.001 0.000 1.218 105 D CA 0.468 54.471 54.000 0.005 0.000 0.846 105 D CB -0.791 40.017 40.800 0.014 0.000 1.014 105 D HN 0.257 nan 8.370 nan 0.000 0.476 106 G N 1.156 109.945 108.800 -0.019 0.000 2.304 106 G HA2 -0.343 3.617 3.960 0.001 0.000 0.252 106 G HA3 -0.343 3.617 3.960 0.001 0.000 0.252 106 G C 0.611 175.509 174.900 -0.003 0.000 1.014 106 G CA 0.111 45.206 45.100 -0.010 0.000 0.619 106 G HN 0.493 nan 8.290 nan 0.000 0.525 107 R N -0.157 120.340 120.500 -0.005 0.000 2.652 107 R HA 0.640 4.980 4.340 0.001 0.000 0.272 107 R C -0.414 175.853 176.300 -0.054 0.000 1.162 107 R CA -0.254 55.880 56.100 0.057 0.000 1.199 107 R CB 0.250 30.589 30.300 0.064 0.000 1.166 107 R HN 0.473 nan 8.270 nan 0.000 0.597 108 H N -0.688 118.423 119.070 0.069 0.000 2.679 108 H HA 0.421 4.978 4.556 0.001 0.000 0.360 108 H C -0.862 174.527 175.328 0.101 0.000 1.105 108 H CA -0.480 55.625 56.048 0.096 0.000 1.196 108 H CB 1.438 31.236 29.762 0.061 0.000 1.636 108 H HN 0.310 nan 8.280 nan 0.000 0.531 109 I N 1.911 122.626 120.570 0.242 0.000 2.406 109 I HA 0.154 4.325 4.170 0.001 0.000 0.290 109 I C -0.491 175.724 176.117 0.164 0.000 0.999 109 I CA -0.611 60.780 61.300 0.153 0.000 1.124 109 I CB 1.463 39.502 38.000 0.064 0.000 1.289 109 I HN 0.536 nan 8.210 nan 0.000 0.441 110 D N 5.970 126.441 120.400 0.120 0.000 2.443 110 D HA 0.172 4.812 4.640 0.001 0.000 0.221 110 D C 0.630 176.991 176.300 0.102 0.000 1.097 110 D CA -0.095 53.985 54.000 0.135 0.000 0.865 110 D CB 1.200 42.068 40.800 0.114 0.000 1.034 110 D HN 0.512 nan 8.370 nan 0.000 0.511 111 Q N 2.942 122.798 119.800 0.093 0.000 2.172 111 Q HA -0.055 4.285 4.340 0.001 0.000 0.200 111 Q C 1.709 177.716 176.000 0.011 0.000 0.964 111 Q CA 0.548 56.349 55.803 -0.004 0.000 0.855 111 Q CB 0.588 29.287 28.738 -0.066 0.000 0.918 111 Q HN 0.609 nan 8.270 nan 0.000 0.444 112 I N 0.569 121.209 120.570 0.116 0.000 2.142 112 I HA -0.226 3.945 4.170 0.001 0.000 0.240 112 I C 2.166 178.345 176.117 0.104 0.000 1.078 112 I CA 1.534 62.910 61.300 0.128 0.000 1.343 112 I CB -1.276 36.907 38.000 0.304 0.000 1.046 112 I HN 0.187 nan 8.210 nan 0.000 0.405 113 T N 0.724 115.406 114.554 0.214 0.000 2.708 113 T HA -0.162 4.188 4.350 0.001 0.000 0.266 113 T C 1.904 176.639 174.700 0.059 0.000 1.037 113 T CA 2.125 64.323 62.100 0.163 0.000 1.146 113 T CB -0.335 68.657 68.868 0.208 0.000 0.865 113 T HN 0.353 nan 8.240 nan 0.000 0.435 114 T N 1.745 116.322 114.554 0.038 0.000 2.653 114 T HA -0.128 4.222 4.350 0.001 0.000 0.268 114 T C 2.079 176.758 174.700 -0.035 0.000 1.035 114 T CA 1.231 63.326 62.100 -0.008 0.000 1.154 114 T CB -0.650 68.198 68.868 -0.034 0.000 0.862 114 T HN 0.138 nan 8.240 nan 0.000 0.441 115 V N 1.051 120.934 119.914 -0.053 0.000 2.407 115 V HA -0.098 4.023 4.120 0.001 0.000 0.248 115 V C 2.436 178.455 176.094 -0.125 0.000 1.055 115 V CA 1.402 63.645 62.300 -0.094 0.000 1.049 115 V CB -0.557 31.199 31.823 -0.112 0.000 0.662 115 V HN 0.429 nan 8.190 nan 0.000 0.455 116 L N 0.016 121.175 121.223 -0.107 0.000 2.083 116 L HA -0.160 4.180 4.340 0.001 0.000 0.209 116 L C 2.426 179.255 176.870 -0.068 0.000 1.083 116 L CA 1.361 56.138 54.840 -0.105 0.000 0.752 116 L CB -0.696 41.313 42.059 -0.083 0.000 0.899 116 L HN 0.367 nan 8.230 nan 0.000 0.433 117 N N -0.087 118.588 118.700 -0.041 0.000 2.084 117 N HA -0.199 4.541 4.740 0.001 0.000 0.190 117 N C 1.876 177.362 175.510 -0.041 0.000 1.030 117 N CA 1.269 54.301 53.050 -0.031 0.000 0.849 117 N CB -0.248 38.230 38.487 -0.015 0.000 1.012 117 N HN 0.454 nan 8.380 nan 0.000 0.423 118 Q N 0.319 120.090 119.800 -0.049 0.000 2.084 118 Q HA -0.010 4.331 4.340 0.001 0.000 0.202 118 Q C 2.148 178.114 176.000 -0.057 0.000 0.978 118 Q CA 0.885 56.660 55.803 -0.048 0.000 0.844 118 Q CB -0.125 28.586 28.738 -0.045 0.000 0.898 118 Q HN 0.347 nan 8.270 nan 0.000 0.426 119 L N 0.246 121.421 121.223 -0.080 0.000 2.156 119 L HA -0.142 4.199 4.340 0.001 0.000 0.208 119 L C 2.061 178.889 176.870 -0.070 0.000 1.095 119 L CA 1.020 55.806 54.840 -0.090 0.000 0.770 119 L CB -0.084 41.889 42.059 -0.144 0.000 0.914 119 L HN 0.094 nan 8.230 nan 0.000 0.439 120 K N -0.511 119.852 120.400 -0.062 0.000 2.296 120 K HA 0.007 4.327 4.320 0.001 0.000 0.200 120 K C 1.289 177.867 176.600 -0.037 0.000 1.048 120 K CA 0.683 56.943 56.287 -0.046 0.000 0.966 120 K CB 0.183 32.659 32.500 -0.039 0.000 0.754 120 K HN 0.269 nan 8.250 nan 0.000 0.466 121 N N -0.202 118.476 118.700 -0.036 0.000 2.166 121 N HA -0.024 4.716 4.740 0.001 0.000 0.213 121 N C -0.669 174.822 175.510 -0.031 0.000 1.222 121 N CA 0.403 53.435 53.050 -0.030 0.000 0.900 121 N CB 1.235 39.707 38.487 -0.024 0.000 1.055 121 N HN -0.004 nan 8.380 nan 0.000 0.515 122 D N 0.019 120.397 120.400 -0.037 0.000 3.602 122 D HA 0.115 4.755 4.640 0.001 0.000 0.275 122 D C -2.021 174.252 176.300 -0.045 0.000 1.348 122 D CA -0.855 53.123 54.000 -0.037 0.000 0.768 122 D CB 0.706 41.488 40.800 -0.031 0.000 1.373 122 D HN -0.071 nan 8.370 nan 0.000 0.683 123 P HA -0.076 nan 4.420 nan 0.000 0.221 123 P C 0.502 177.745 177.300 -0.095 0.000 1.145 123 P CA 0.869 63.926 63.100 -0.071 0.000 0.795 123 P CB 0.468 32.124 31.700 -0.073 0.000 0.775 124 D N -0.536 119.813 120.400 -0.085 0.000 2.349 124 D HA -0.008 4.632 4.640 0.001 0.000 0.215 124 D C 0.927 177.189 176.300 -0.062 0.000 1.016 124 D CA 0.338 54.278 54.000 -0.099 0.000 0.870 124 D CB -0.059 40.697 40.800 -0.073 0.000 0.917 124 D HN 0.148 nan 8.370 nan 0.000 0.524 125 S N 0.580 116.256 115.700 -0.041 0.000 2.558 125 S HA -0.005 4.466 4.470 0.001 0.000 0.288 125 S C 1.025 175.629 174.600 0.006 0.000 1.318 125 S CA -0.102 58.088 58.200 -0.017 0.000 1.056 125 S CB 0.731 63.921 63.200 -0.017 0.000 0.853 125 S HN 0.087 nan 8.310 nan 0.000 0.505 126 R N 2.243 122.757 120.500 0.023 0.000 2.427 126 R HA 0.220 4.561 4.340 0.001 0.000 0.262 126 R C 0.641 176.966 176.300 0.041 0.000 0.943 126 R CA 0.030 56.164 56.100 0.056 0.000 1.081 126 R CB 0.207 30.543 30.300 0.059 0.000 1.166 126 R HN 0.579 nan 8.270 nan 0.000 0.534 127 R N 0.543 121.052 120.500 0.015 0.000 2.613 127 R HA 0.287 4.628 4.340 0.001 0.000 0.361 127 R C -0.181 176.099 176.300 -0.033 0.000 1.072 127 R CA -0.138 55.955 56.100 -0.011 0.000 1.089 127 R CB 0.579 30.866 30.300 -0.022 0.000 1.343 127 R HN 0.062 nan 8.270 nan 0.000 0.571 128 I N 2.341 122.912 120.570 0.002 0.000 2.270 128 I HA 0.205 4.376 4.170 0.001 0.000 0.300 128 I C -0.193 175.921 176.117 -0.005 0.000 1.186 128 I CA 0.324 61.640 61.300 0.027 0.000 1.431 128 I CB -0.098 37.967 38.000 0.108 0.000 1.485 128 I HN 0.067 nan 8.210 nan 0.000 0.650 129 I N 5.114 125.589 120.570 -0.158 0.000 2.582 129 I HA 0.427 4.598 4.170 0.001 0.000 0.292 129 I C -0.574 175.223 176.117 -0.534 0.000 1.066 129 I CA -0.876 60.180 61.300 -0.406 0.000 1.053 129 I CB 2.836 40.574 38.000 -0.436 0.000 1.241 129 I HN 0.019 nan 8.210 nan 0.000 0.421 130 V N 4.160 123.529 119.914 -0.909 0.000 2.495 130 V HA 0.438 4.559 4.120 0.001 0.000 0.298 130 V C -0.193 175.398 176.094 -0.839 0.000 1.031 130 V CA -0.502 61.232 62.300 -0.943 0.000 0.871 130 V CB 1.793 32.776 31.823 -1.400 0.000 0.988 130 V HN 0.744 nan 8.190 nan 0.000 0.432 131 S N 2.843 118.329 115.700 -0.356 0.000 2.473 131 S HA 0.687 5.158 4.470 0.001 0.000 0.307 131 S C 0.734 175.588 174.600 0.423 0.000 1.094 131 S CA 0.166 58.409 58.200 0.072 0.000 1.070 131 S CB 1.806 65.149 63.200 0.239 0.000 1.019 131 S HN 0.973 nan 8.310 nan 0.000 0.480 132 A N 4.585 127.746 122.820 0.569 0.000 2.195 132 A HA 0.198 4.518 4.320 0.001 0.000 0.210 132 A C 0.777 178.610 177.584 0.416 0.000 1.165 132 A CA -0.321 52.030 52.037 0.523 0.000 0.806 132 A CB -0.091 19.167 19.000 0.430 0.000 0.847 132 A HN 0.880 nan 8.150 nan 0.000 0.482 133 W N 2.468 123.975 121.300 0.346 0.000 1.606 133 W HA 0.169 4.830 4.660 0.001 0.000 0.455 133 W C -0.413 176.249 176.519 0.239 0.000 0.711 133 W CA -0.550 56.934 57.345 0.232 0.000 1.876 133 W CB -0.142 29.457 29.460 0.232 0.000 1.776 133 W HN 0.209 nan 8.180 nan 0.000 0.229 134 N N 2.680 121.271 118.700 -0.182 0.000 2.439 134 N HA 0.008 4.749 4.740 0.001 0.000 0.243 134 N C 0.867 176.083 175.510 -0.490 0.000 1.088 134 N CA 0.107 52.826 53.050 -0.551 0.000 0.940 134 N CB 1.196 39.005 38.487 -1.129 0.000 1.180 134 N HN 0.094 nan 8.380 nan 0.000 0.505 135 V N 3.228 122.981 119.914 -0.267 0.000 2.392 135 V HA -0.167 3.954 4.120 0.001 0.000 0.249 135 V C 2.223 178.184 176.094 -0.222 0.000 1.059 135 V CA 2.208 64.374 62.300 -0.222 0.000 1.051 135 V CB -0.835 31.005 31.823 0.029 0.000 0.658 135 V HN 0.754 nan 8.190 nan 0.000 0.455 136 G N -0.817 107.848 108.800 -0.225 0.000 2.559 136 G HA2 -0.139 3.822 3.960 0.001 0.000 0.216 136 G HA3 -0.139 3.822 3.960 0.001 0.000 0.216 136 G C 1.192 175.951 174.900 -0.236 0.000 1.126 136 G CA 0.648 45.628 45.100 -0.200 0.000 0.778 136 G HN 0.616 nan 8.290 nan 0.000 0.543 137 E N -0.701 119.311 120.200 -0.313 0.000 2.676 137 E HA 0.197 4.548 4.350 0.001 0.000 0.225 137 E C 1.973 178.398 176.600 -0.292 0.000 0.944 137 E CA -0.328 55.898 56.400 -0.289 0.000 1.156 137 E CB 0.280 29.781 29.700 -0.331 0.000 1.117 137 E HN 0.306 nan 8.360 nan 0.000 0.523 138 L N 2.131 123.143 121.223 -0.351 0.000 2.081 138 L HA -0.238 4.103 4.340 0.001 0.000 0.212 138 L C 2.139 178.875 176.870 -0.225 0.000 1.080 138 L CA 1.885 56.501 54.840 -0.373 0.000 0.754 138 L CB -0.573 41.210 42.059 -0.460 0.000 0.893 138 L HN 0.194 nan 8.230 nan 0.000 0.433 139 D N -0.643 119.657 120.400 -0.166 0.000 2.371 139 D HA -0.151 4.490 4.640 0.001 0.000 0.221 139 D C 1.692 177.941 176.300 -0.085 0.000 0.986 139 D CA 0.787 54.727 54.000 -0.101 0.000 0.899 139 D CB -0.053 40.704 40.800 -0.072 0.000 0.902 139 D HN 0.174 nan 8.370 nan 0.000 0.530 140 K N -0.868 119.465 120.400 -0.112 0.000 2.379 140 K HA 0.252 4.573 4.320 0.001 0.000 0.194 140 K C 0.602 177.153 176.600 -0.081 0.000 1.031 140 K CA 0.036 56.270 56.287 -0.088 0.000 1.037 140 K CB 0.221 32.660 32.500 -0.101 0.000 0.824 140 K HN 0.150 nan 8.250 nan 0.000 0.516 141 M N 0.243 119.777 119.600 -0.110 0.000 2.185 141 M HA 0.133 4.613 4.480 0.001 0.000 0.357 141 M C 1.123 177.409 176.300 -0.023 0.000 1.260 141 M CA -0.295 54.943 55.300 -0.104 0.000 1.124 141 M CB 1.467 33.957 32.600 -0.183 0.000 1.600 141 M HN 0.105 nan 8.290 nan 0.000 0.467 142 A N 3.720 126.560 122.820 0.032 0.000 2.084 142 A HA 0.007 4.327 4.320 0.001 0.000 0.221 142 A C 0.436 178.110 177.584 0.150 0.000 1.161 142 A CA 1.452 53.575 52.037 0.142 0.000 0.653 142 A CB -0.051 19.098 19.000 0.249 0.000 0.802 142 A HN 0.613 nan 8.150 nan 0.000 0.457 143 L N -2.900 118.361 121.223 0.063 0.000 2.666 143 L HA 0.551 4.892 4.340 0.001 0.000 0.259 143 L C -0.189 176.672 176.870 -0.016 0.000 0.919 143 L CA -0.013 54.857 54.840 0.050 0.000 0.927 143 L CB 1.034 43.105 42.059 0.019 0.000 1.423 143 L HN 0.230 nan 8.230 nan 0.000 0.426 144 A N 5.034 127.858 122.820 0.007 0.000 2.498 144 A HA 0.582 4.902 4.320 0.001 0.000 0.239 144 A C -2.292 175.324 177.584 0.053 0.000 1.068 144 A CA -0.632 51.391 52.037 -0.022 0.000 0.766 144 A CB -0.750 18.327 19.000 0.127 0.000 1.003 144 A HN 0.487 nan 8.150 nan 0.000 0.497 145 P HA 0.140 nan 4.420 nan 0.000 0.267 145 P C 0.359 177.840 177.300 0.302 0.000 1.205 145 P CA -0.277 62.766 63.100 -0.097 0.000 0.765 145 P CB 0.393 32.014 31.700 -0.132 0.000 0.828 146 C N 1.759 121.288 119.300 0.382 0.000 2.500 146 C HA -0.041 4.419 4.460 0.001 0.000 0.279 146 C C 1.210 176.464 174.990 0.439 0.000 1.288 146 C CA 0.428 59.692 59.018 0.409 0.000 1.710 146 C CB -1.939 26.067 27.740 0.442 0.000 2.052 146 C HN 0.669 nan 8.230 nan 0.000 0.488 147 H N -0.379 119.028 119.070 0.562 0.000 2.820 147 H HA 0.627 5.183 4.556 0.001 0.000 0.278 147 H C 0.425 176.149 175.328 0.660 0.000 1.142 147 H CA 0.121 56.475 56.048 0.509 0.000 1.346 147 H CB 0.517 30.597 29.762 0.530 0.000 1.438 147 H HN 0.204 nan 8.280 nan 0.000 0.473 148 A N 3.802 126.963 122.820 0.568 0.000 2.108 148 A HA 0.256 4.576 4.320 0.001 0.000 0.206 148 A C -0.109 177.893 177.584 0.696 0.000 1.212 148 A CA 0.037 52.437 52.037 0.604 0.000 0.843 148 A CB 0.241 19.538 19.000 0.495 0.000 0.902 148 A HN 0.639 nan 8.150 nan 0.000 0.477 149 F N 0.192 120.402 119.950 0.433 0.000 2.639 149 F HA 0.502 5.029 4.527 0.001 0.000 0.326 149 F C -1.922 174.048 175.800 0.283 0.000 1.150 149 F CA -1.484 56.675 58.000 0.265 0.000 1.057 149 F CB 1.107 40.195 39.000 0.148 0.000 1.300 149 F HN 0.200 nan 8.300 nan 0.000 0.486 150 F N 3.445 123.180 119.950 -0.357 0.000 2.631 150 F HA 0.699 5.226 4.527 0.001 0.000 0.308 150 F C -1.658 173.834 175.800 -0.512 0.000 1.097 150 F CA -0.887 56.909 58.000 -0.340 0.000 0.952 150 F CB 1.816 40.653 39.000 -0.272 0.000 1.307 150 F HN 0.608 nan 8.300 nan 0.000 0.450 151 Q N 2.343 121.996 119.800 -0.244 0.000 2.323 151 Q HA 0.578 4.918 4.340 0.001 0.000 0.271 151 Q C -2.100 173.755 176.000 -0.242 0.000 1.048 151 Q CA -0.632 55.024 55.803 -0.244 0.000 0.792 151 Q CB 2.029 30.714 28.738 -0.088 0.000 1.280 151 Q HN 0.704 nan 8.270 nan 0.000 0.441 152 F N 2.181 122.183 119.950 0.086 0.000 2.408 152 F HA 0.556 5.084 4.527 0.001 0.000 0.325 152 F C -0.582 175.330 175.800 0.186 0.000 1.082 152 F CA -0.423 57.660 58.000 0.137 0.000 1.032 152 F CB 1.113 40.165 39.000 0.087 0.000 1.259 152 F HN 0.524 nan 8.300 nan 0.000 0.503 153 Y N 0.544 120.987 120.300 0.239 0.000 2.390 153 Y HA 0.594 5.144 4.550 0.001 0.000 0.324 153 Y C -2.021 173.943 175.900 0.108 0.000 1.151 153 Y CA -1.048 57.127 58.100 0.125 0.000 1.053 153 Y CB 1.285 39.793 38.460 0.080 0.000 1.277 153 Y HN 0.342 nan 8.280 nan 0.000 0.432 154 V N 5.340 125.033 119.914 -0.368 0.000 2.448 154 V HA 0.968 5.088 4.120 0.001 0.000 0.295 154 V C -0.465 175.346 176.094 -0.472 0.000 1.025 154 V CA -0.092 62.043 62.300 -0.275 0.000 0.859 154 V CB 1.053 32.785 31.823 -0.151 0.000 0.988 154 V HN 0.944 nan 8.190 nan 0.000 0.431 155 A N 2.786 125.473 122.820 -0.221 0.000 2.574 155 A HA 0.711 5.032 4.320 0.001 0.000 0.297 155 A C -0.267 177.308 177.584 -0.015 0.000 1.062 155 A CA -0.472 51.491 52.037 -0.124 0.000 0.686 155 A CB 1.234 20.201 19.000 -0.055 0.000 1.285 155 A HN 0.798 nan 8.150 nan 0.000 0.403 156 D N 0.764 121.156 120.400 -0.014 0.000 2.751 156 D HA -0.195 4.445 4.640 0.001 0.000 0.233 156 D C 1.106 177.409 176.300 0.004 0.000 1.149 156 D CA 2.852 56.854 54.000 0.004 0.000 0.682 156 D CB -1.244 39.570 40.800 0.024 0.000 1.068 156 D HN 2.221 nan 8.370 nan 0.000 0.429 157 G N -0.567 108.227 108.800 -0.010 0.000 2.148 157 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 157 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 157 G C 0.179 175.081 174.900 0.005 0.000 0.981 157 G CA 0.754 45.850 45.100 -0.006 0.000 0.670 157 G HN 0.475 nan 8.290 nan 0.000 0.528 158 K N -0.556 119.853 120.400 0.016 0.000 2.324 158 K HA 0.658 4.978 4.320 0.001 0.000 0.253 158 K C -0.811 175.825 176.600 0.059 0.000 0.932 158 K CA -1.100 55.210 56.287 0.039 0.000 0.799 158 K CB 2.444 34.981 32.500 0.061 0.000 1.154 158 K HN 0.087 nan 8.250 nan 0.000 0.425 159 L N 1.694 122.957 121.223 0.067 0.000 2.276 159 L HA 0.334 4.674 4.340 0.001 0.000 0.286 159 L C -0.694 176.292 176.870 0.193 0.000 1.061 159 L CA 0.445 55.357 54.840 0.120 0.000 0.807 159 L CB 1.378 43.487 42.059 0.084 0.000 1.177 159 L HN 0.515 nan 8.230 nan 0.000 0.429 160 S N 3.363 119.233 115.700 0.283 0.000 2.648 160 S HA 0.751 5.221 4.470 0.001 0.000 0.305 160 S C -1.373 173.424 174.600 0.329 0.000 1.094 160 S CA -0.567 57.809 58.200 0.293 0.000 0.983 160 S CB 1.619 64.991 63.200 0.286 0.000 1.101 160 S HN 0.837 nan 8.310 nan 0.000 0.514 161 C N 2.101 121.548 119.300 0.245 0.000 2.891 161 C HA 0.654 5.115 4.460 0.001 0.000 0.342 161 C C -1.337 173.705 174.990 0.086 0.000 1.126 161 C CA -0.367 58.726 59.018 0.124 0.000 1.322 161 C CB 1.038 28.866 27.740 0.146 0.000 1.763 161 C HN 0.982 nan 8.230 nan 0.000 0.491 162 Q N 3.590 123.369 119.800 -0.035 0.000 2.337 162 Q HA 0.749 5.090 4.340 0.001 0.000 0.266 162 Q C -1.702 174.268 176.000 -0.050 0.000 1.023 162 Q CA -0.656 55.086 55.803 -0.102 0.000 0.829 162 Q CB 1.841 30.516 28.738 -0.105 0.000 1.306 162 Q HN 0.782 nan 8.270 nan 0.000 0.449 163 L N 4.360 125.504 121.223 -0.131 0.000 2.313 163 L HA 0.441 4.781 4.340 0.001 0.000 0.283 163 L C -1.910 174.875 176.870 -0.142 0.000 1.013 163 L CA -0.488 54.291 54.840 -0.101 0.000 0.816 163 L CB 1.300 43.239 42.059 -0.200 0.000 1.236 163 L HN 0.713 nan 8.230 nan 0.000 0.419 164 Y N 4.127 124.398 120.300 -0.050 0.000 2.367 164 Y HA 0.454 5.004 4.550 0.001 0.000 0.342 164 Y C -0.291 175.573 175.900 -0.061 0.000 0.979 164 Y CA -0.051 57.971 58.100 -0.131 0.000 1.161 164 Y CB 0.942 39.366 38.460 -0.061 0.000 1.155 164 Y HN 0.747 nan 8.280 nan 0.000 0.503 165 Q N 6.472 125.871 119.800 -0.668 0.000 2.394 165 Q HA 0.268 4.609 4.340 0.001 0.000 0.259 165 Q C 0.648 176.360 176.000 -0.481 0.000 1.021 165 Q CA -0.730 54.897 55.803 -0.295 0.000 0.805 165 Q CB 0.777 29.484 28.738 -0.051 0.000 1.226 165 Q HN 0.927 nan 8.270 nan 0.000 0.476 166 R N 1.263 121.659 120.500 -0.172 0.000 2.189 166 R HA 0.073 4.413 4.340 0.001 0.000 0.223 166 R C 0.142 176.496 176.300 0.090 0.000 1.092 166 R CA 0.796 56.873 56.100 -0.038 0.000 0.989 166 R CB 0.270 30.637 30.300 0.111 0.000 0.876 166 R HN 0.286 nan 8.270 nan 0.000 0.457 167 S N -0.546 115.252 115.700 0.164 0.000 2.689 167 S HA 0.352 4.822 4.470 0.001 0.000 0.274 167 S C -1.753 173.013 174.600 0.276 0.000 1.176 167 S CA -0.862 57.509 58.200 0.286 0.000 1.014 167 S CB 1.584 64.987 63.200 0.338 0.000 1.071 167 S HN 0.365 nan 8.310 nan 0.000 0.478 168 C N 4.859 124.256 119.300 0.161 0.000 2.322 168 C HA 0.603 5.063 4.460 0.001 0.000 0.324 168 C C -0.550 174.202 174.990 -0.397 0.000 1.249 168 C CA -0.664 58.405 59.018 0.084 0.000 1.453 168 C CB 0.340 28.283 27.740 0.338 0.000 2.145 168 C HN 0.913 nan 8.230 nan 0.000 0.466 169 D N 4.609 124.938 120.400 -0.119 0.000 2.374 169 D HA 0.135 4.776 4.640 0.001 0.000 0.240 169 D C 1.095 177.431 176.300 0.060 0.000 1.229 169 D CA 0.085 54.067 54.000 -0.030 0.000 0.895 169 D CB 1.317 42.340 40.800 0.372 0.000 1.046 169 D HN 0.464 nan 8.370 nan 0.000 0.498 170 V N 4.642 124.557 119.914 0.000 0.000 2.332 170 V HA -0.222 3.899 4.120 0.001 0.000 0.248 170 V C 1.992 178.195 176.094 0.182 0.000 1.055 170 V CA 1.431 63.756 62.300 0.041 0.000 1.038 170 V CB -0.713 31.078 31.823 -0.054 0.000 0.651 170 V HN 0.559 nan 8.190 nan 0.000 0.450 171 F N -0.238 119.800 119.950 0.148 0.000 2.098 171 F HA -0.080 4.447 4.527 0.001 0.000 0.294 171 F C 2.021 177.873 175.800 0.086 0.000 1.107 171 F CA 1.782 59.866 58.000 0.140 0.000 1.234 171 F CB -0.016 39.028 39.000 0.073 0.000 1.002 171 F HN -0.026 nan 8.300 nan 0.000 0.472 172 L N -1.121 120.251 121.223 0.247 0.000 2.202 172 L HA 0.117 4.458 4.340 0.001 0.000 0.205 172 L C 2.554 179.386 176.870 -0.062 0.000 1.083 172 L CA 0.998 55.875 54.840 0.063 0.000 0.790 172 L CB -1.053 41.084 42.059 0.129 0.000 0.942 172 L HN 0.289 nan 8.230 nan 0.000 0.452 173 G N -0.277 108.544 108.800 0.036 0.000 2.471 173 G HA2 -0.170 3.791 3.960 0.001 0.000 0.211 173 G HA3 -0.170 3.791 3.960 0.001 0.000 0.211 173 G C 1.436 176.376 174.900 0.067 0.000 1.194 173 G CA 0.121 45.238 45.100 0.028 0.000 0.816 173 G HN 0.091 nan 8.290 nan 0.000 0.545 174 L N 2.013 123.268 121.223 0.054 0.000 2.051 174 L HA -0.023 4.318 4.340 0.001 0.000 0.214 174 L C -0.006 176.810 176.870 -0.090 0.000 1.076 174 L CA 2.109 56.934 54.840 -0.025 0.000 0.758 174 L CB -1.005 41.005 42.059 -0.081 0.000 0.890 174 L HN 0.134 nan 8.230 nan 0.000 0.433 175 P HA -0.157 nan 4.420 nan 0.000 0.217 175 P C 1.594 178.867 177.300 -0.044 0.000 1.150 175 P CA 1.434 64.386 63.100 -0.246 0.000 0.832 175 P CB -0.132 31.395 31.700 -0.289 0.000 0.787 176 F N 0.219 120.068 119.950 -0.168 0.000 2.128 176 F HA -0.095 4.432 4.527 0.001 0.000 0.295 176 F C 2.031 177.761 175.800 -0.117 0.000 1.100 176 F CA 1.377 59.302 58.000 -0.124 0.000 1.260 176 F CB -1.675 37.289 39.000 -0.059 0.000 1.009 176 F HN -0.082 nan 8.300 nan 0.000 0.476 177 N N 0.204 119.004 118.700 0.167 0.000 2.137 177 N HA -0.198 4.543 4.740 0.001 0.000 0.190 177 N C 1.871 177.447 175.510 0.110 0.000 1.017 177 N CA 1.424 54.563 53.050 0.150 0.000 0.859 177 N CB -0.207 38.423 38.487 0.237 0.000 1.002 177 N HN 0.219 nan 8.380 nan 0.000 0.428 178 I N 0.634 121.172 120.570 -0.054 0.000 2.233 178 I HA -0.160 4.010 4.170 0.001 0.000 0.243 178 I C 2.475 178.325 176.117 -0.444 0.000 1.093 178 I CA 0.612 61.782 61.300 -0.217 0.000 1.380 178 I CB -0.379 37.397 38.000 -0.374 0.000 1.067 178 I HN 0.142 nan 8.210 nan 0.000 0.413 179 A N 0.100 122.667 122.820 -0.422 0.000 1.883 179 A HA -0.273 4.047 4.320 0.001 0.000 0.217 179 A C 2.503 179.908 177.584 -0.298 0.000 1.186 179 A CA 2.419 54.173 52.037 -0.472 0.000 0.624 179 A CB -0.922 17.861 19.000 -0.362 0.000 0.822 179 A HN 0.421 nan 8.150 nan 0.000 0.444 180 S N -1.691 113.853 115.700 -0.260 0.000 2.353 180 S HA -0.199 4.272 4.470 0.001 0.000 0.222 180 S C 1.941 176.331 174.600 -0.350 0.000 1.035 180 S CA 1.776 59.818 58.200 -0.263 0.000 1.025 180 S CB -0.564 62.507 63.200 -0.215 0.000 0.902 180 S HN 0.597 nan 8.310 nan 0.000 0.440 181 Y N 1.585 121.660 120.300 -0.374 0.000 2.242 181 Y HA 0.116 4.667 4.550 0.001 0.000 0.291 181 Y C 2.732 178.306 175.900 -0.544 0.000 1.137 181 Y CA 0.810 58.600 58.100 -0.517 0.000 1.181 181 Y CB -0.731 37.281 38.460 -0.747 0.000 0.989 181 Y HN 0.389 nan 8.280 nan 0.000 0.527 182 A N 0.026 122.541 122.820 -0.509 0.000 1.902 182 A HA -0.178 4.142 4.320 0.001 0.000 0.217 182 A C 2.278 179.960 177.584 0.163 0.000 1.181 182 A CA 1.413 53.292 52.037 -0.262 0.000 0.623 182 A CB -1.043 17.651 19.000 -0.509 0.000 0.818 182 A HN 0.489 nan 8.150 nan 0.000 0.443 183 L N -1.216 120.086 121.223 0.132 0.000 1.989 183 L HA -0.212 4.128 4.340 0.001 0.000 0.211 183 L C 2.590 179.453 176.870 -0.011 0.000 1.071 183 L CA 1.732 56.596 54.840 0.040 0.000 0.749 183 L CB -0.391 41.558 42.059 -0.182 0.000 0.890 183 L HN 0.493 nan 8.230 nan 0.000 0.431 184 L N -0.711 120.474 121.223 -0.063 0.000 2.079 184 L HA -0.199 4.142 4.340 0.001 0.000 0.210 184 L C 2.314 179.229 176.870 0.075 0.000 1.081 184 L CA 1.602 56.432 54.840 -0.017 0.000 0.752 184 L CB -0.425 41.620 42.059 -0.022 0.000 0.896 184 L HN -0.031 nan 8.230 nan 0.000 0.433 185 V N -0.656 119.329 119.914 0.119 0.000 2.295 185 V HA -0.329 3.791 4.120 0.001 0.000 0.246 185 V C 2.555 178.681 176.094 0.054 0.000 1.049 185 V CA 1.979 64.372 62.300 0.156 0.000 1.024 185 V CB -0.894 31.022 31.823 0.156 0.000 0.648 185 V HN 0.555 nan 8.190 nan 0.000 0.447 186 H N -0.699 118.409 119.070 0.064 0.000 2.319 186 H HA -0.186 4.370 4.556 0.001 0.000 0.299 186 H C 2.408 177.738 175.328 0.003 0.000 1.092 186 H CA 2.301 58.377 56.048 0.046 0.000 1.302 186 H CB -0.203 29.587 29.762 0.046 0.000 1.373 186 H HN 0.363 nan 8.280 nan 0.000 0.497 187 M N -0.495 119.135 119.600 0.050 0.000 2.080 187 M HA -0.207 4.274 4.480 0.001 0.000 0.260 187 M C 2.609 178.881 176.300 -0.047 0.000 1.068 187 M CA 1.534 56.760 55.300 -0.124 0.000 1.109 187 M CB -0.185 32.170 32.600 -0.408 0.000 1.342 187 M HN 0.119 nan 8.290 nan 0.000 0.405 188 M N 0.173 119.737 119.600 -0.060 0.000 2.117 188 M HA -0.083 4.397 4.480 0.001 0.000 0.262 188 M C 2.155 178.411 176.300 -0.074 0.000 1.065 188 M CA 1.927 57.163 55.300 -0.107 0.000 1.114 188 M CB -0.354 32.118 32.600 -0.213 0.000 1.361 188 M HN 0.256 nan 8.290 nan 0.000 0.408 189 A N -0.945 121.854 122.820 -0.036 0.000 1.930 189 A HA -0.201 4.119 4.320 0.001 0.000 0.217 189 A C 2.127 179.711 177.584 -0.000 0.000 1.175 189 A CA 1.681 53.702 52.037 -0.026 0.000 0.627 189 A CB -0.801 18.179 19.000 -0.033 0.000 0.815 189 A HN 0.653 nan 8.150 nan 0.000 0.443 190 Q N -0.927 118.894 119.800 0.036 0.000 1.993 190 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 190 Q C 2.201 178.229 176.000 0.045 0.000 0.984 190 Q CA 1.669 57.510 55.803 0.062 0.000 0.837 190 Q CB -0.191 28.622 28.738 0.126 0.000 0.902 190 Q HN 0.595 nan 8.270 nan 0.000 0.423 191 Q N -0.579 119.254 119.800 0.056 0.000 2.197 191 Q HA -0.161 4.179 4.340 0.001 0.000 0.207 191 Q C 1.856 177.847 176.000 -0.016 0.000 0.984 191 Q CA 1.149 56.965 55.803 0.023 0.000 0.869 191 Q CB -0.335 28.412 28.738 0.016 0.000 0.906 191 Q HN 0.451 nan 8.270 nan 0.000 0.426 192 C N 0.600 119.881 119.300 -0.031 0.000 2.855 192 C HA 0.104 4.564 4.460 0.001 0.000 0.279 192 C C 0.051 175.024 174.990 -0.028 0.000 1.270 192 C CA -0.644 58.348 59.018 -0.043 0.000 1.702 192 C CB -0.554 27.143 27.740 -0.072 0.000 1.949 192 C HN 0.483 nan 8.230 nan 0.000 0.618 193 D N 0.959 121.350 120.400 -0.015 0.000 2.723 193 D HA -0.149 4.491 4.640 0.001 0.000 0.236 193 D C -0.307 175.987 176.300 -0.010 0.000 1.138 193 D CA 0.784 54.779 54.000 -0.009 0.000 0.676 193 D CB -1.067 39.727 40.800 -0.011 0.000 1.069 193 D HN 0.467 nan 8.370 nan 0.000 0.430 194 L N -0.083 121.134 121.223 -0.010 0.000 2.313 194 L HA 0.374 4.714 4.340 0.001 0.000 0.268 194 L C 1.042 177.911 176.870 -0.002 0.000 1.010 194 L CA -0.947 53.888 54.840 -0.008 0.000 0.814 194 L CB 1.489 43.540 42.059 -0.015 0.000 1.304 194 L HN -0.217 nan 8.230 nan 0.000 0.441 195 E N 0.868 121.070 120.200 0.004 0.000 2.374 195 E HA 0.231 4.582 4.350 0.001 0.000 0.260 195 E C -0.707 175.888 176.600 -0.009 0.000 1.101 195 E CA -0.333 56.071 56.400 0.006 0.000 0.907 195 E CB 1.825 31.536 29.700 0.019 0.000 1.014 195 E HN 0.342 nan 8.360 nan 0.000 0.427 196 V N -0.374 119.515 119.914 -0.041 0.000 2.649 196 V HA 0.661 4.782 4.120 0.001 0.000 0.292 196 V C 0.624 176.726 176.094 0.013 0.000 1.055 196 V CA 0.139 62.392 62.300 -0.078 0.000 1.023 196 V CB 1.089 32.742 31.823 -0.283 0.000 0.992 196 V HN 0.674 nan 8.190 nan 0.000 0.480 197 G N 2.916 111.752 108.800 0.061 0.000 3.434 197 G HA2 0.404 4.365 3.960 0.001 0.000 0.197 197 G HA3 0.404 4.365 3.960 0.001 0.000 0.197 197 G C -0.689 174.287 174.900 0.126 0.000 1.559 197 G CA -0.319 44.841 45.100 0.100 0.000 0.852 197 G HN 0.704 nan 8.290 nan 0.000 0.682 198 D N -0.393 120.096 120.400 0.149 0.000 2.228 198 D HA 0.496 5.137 4.640 0.001 0.000 0.247 198 D C -1.454 174.998 176.300 0.253 0.000 0.995 198 D CA -0.248 53.853 54.000 0.169 0.000 0.903 198 D CB 2.388 43.243 40.800 0.091 0.000 1.205 198 D HN 0.058 nan 8.370 nan 0.000 0.459 199 F N 1.710 121.754 119.950 0.157 0.000 2.426 199 F HA 0.416 4.943 4.527 0.001 0.000 0.348 199 F C -1.134 174.804 175.800 0.230 0.000 1.124 199 F CA -0.789 57.315 58.000 0.172 0.000 1.008 199 F CB 1.023 40.123 39.000 0.166 0.000 1.139 199 F HN -0.016 nan 8.300 nan 0.000 0.452 200 V N 6.824 126.418 119.914 -0.533 0.000 2.370 200 V HA 0.183 4.304 4.120 0.001 0.000 0.283 200 V C -1.051 174.623 176.094 -0.700 0.000 1.023 200 V CA -0.772 61.249 62.300 -0.465 0.000 0.857 200 V CB 1.139 32.803 31.823 -0.264 0.000 0.985 200 V HN 0.851 nan 8.190 nan 0.000 0.443 201 W N 4.471 125.397 121.300 -0.624 0.000 2.391 201 W HA 0.652 5.312 4.660 0.001 0.000 0.311 201 W C -0.207 176.169 176.519 -0.237 0.000 1.087 201 W CA -0.099 56.988 57.345 -0.431 0.000 1.209 201 W CB 1.617 31.003 29.460 -0.122 0.000 1.273 201 W HN 0.527 nan 8.180 nan 0.000 0.482 202 T N 5.120 119.080 114.554 -0.989 0.000 2.812 202 T HA 0.574 4.925 4.350 0.001 0.000 0.282 202 T C -0.104 173.641 174.700 -1.591 0.000 0.990 202 T CA -0.485 61.046 62.100 -0.948 0.000 0.960 202 T CB 1.268 69.876 68.868 -0.434 0.000 0.948 202 T HN 0.603 nan 8.240 nan 0.000 0.438 203 G N 1.076 108.984 108.800 -1.486 0.000 2.420 203 G HA2 0.612 4.572 3.960 0.001 0.000 0.331 203 G HA3 0.612 4.572 3.960 0.001 0.000 0.331 203 G C 0.537 175.009 174.900 -0.713 0.000 1.168 203 G CA -0.561 43.830 45.100 -1.182 0.000 0.936 203 G HN 0.787 nan 8.290 nan 0.000 0.479 204 G N -0.023 108.411 108.800 -0.611 0.000 2.672 204 G HA2 0.150 4.110 3.960 0.001 0.000 0.200 204 G HA3 0.150 4.110 3.960 0.001 0.000 0.200 204 G C -0.051 174.900 174.900 0.085 0.000 1.819 204 G CA 0.103 45.015 45.100 -0.312 0.000 0.902 204 G HN 0.568 nan 8.290 nan 0.000 0.512 205 D N 1.386 121.987 120.400 0.336 0.000 2.402 205 D HA 0.292 4.933 4.640 0.001 0.000 0.235 205 D C -0.551 175.958 176.300 0.350 0.000 1.226 205 D CA 0.109 54.349 54.000 0.402 0.000 0.918 205 D CB 0.043 41.040 40.800 0.328 0.000 1.043 205 D HN -0.039 nan 8.370 nan 0.000 0.506 206 T N 5.763 120.472 114.554 0.257 0.000 2.770 206 T HA 0.297 4.648 4.350 0.001 0.000 0.297 206 T C -0.160 174.592 174.700 0.087 0.000 0.997 206 T CA -0.679 61.506 62.100 0.142 0.000 0.949 206 T CB 0.567 69.550 68.868 0.192 0.000 0.941 206 T HN 0.431 nan 8.240 nan 0.000 0.457 207 H N 1.832 120.915 119.070 0.022 0.000 2.985 207 H HA 0.655 5.212 4.556 0.001 0.000 0.360 207 H C -1.710 173.562 175.328 -0.093 0.000 1.221 207 H CA -1.385 54.617 56.048 -0.076 0.000 1.121 207 H CB 1.331 30.986 29.762 -0.178 0.000 1.854 207 H HN 0.342 nan 8.280 nan 0.000 0.551 208 L N 2.426 123.664 121.223 0.024 0.000 2.343 208 L HA 0.275 4.615 4.340 0.001 0.000 0.278 208 L C -0.845 176.006 176.870 -0.031 0.000 0.996 208 L CA -0.884 53.983 54.840 0.046 0.000 0.831 208 L CB 1.213 43.296 42.059 0.040 0.000 1.232 208 L HN 0.504 nan 8.230 nan 0.000 0.413 209 Y N 1.026 121.334 120.300 0.013 0.000 2.457 209 Y HA -0.103 4.448 4.550 0.001 0.000 0.341 209 Y C 1.797 177.584 175.900 -0.189 0.000 1.240 209 Y CA 0.762 58.749 58.100 -0.187 0.000 1.437 209 Y CB 1.112 39.259 38.460 -0.521 0.000 1.328 209 Y HN 0.726 nan 8.280 nan 0.000 0.588 210 S N 0.337 116.061 115.700 0.040 0.000 2.423 210 S HA -0.189 4.282 4.470 0.001 0.000 0.231 210 S C 0.862 175.462 174.600 0.001 0.000 1.014 210 S CA 1.181 59.389 58.200 0.014 0.000 0.965 210 S CB -0.454 62.758 63.200 0.021 0.000 0.785 210 S HN 0.797 nan 8.310 nan 0.000 0.495 211 N N 0.464 119.143 118.700 -0.036 0.000 2.378 211 N HA 0.104 4.844 4.740 0.001 0.000 0.243 211 N C 0.062 175.624 175.510 0.087 0.000 1.137 211 N CA -0.247 52.800 53.050 -0.003 0.000 0.862 211 N CB -1.041 37.440 38.487 -0.009 0.000 1.116 211 N HN 0.682 nan 8.380 nan 0.000 0.499 212 H N -1.326 117.706 119.070 -0.063 0.000 2.674 212 H HA 0.275 4.831 4.556 0.001 0.000 0.274 212 H C 0.744 175.938 175.328 -0.222 0.000 1.121 212 H CA -0.447 55.462 56.048 -0.232 0.000 1.132 212 H CB 0.628 30.252 29.762 -0.230 0.000 1.606 212 H HN 0.029 nan 8.280 nan 0.000 0.558 213 M N 0.889 120.487 119.600 -0.003 0.000 2.117 213 M HA -0.135 4.345 4.480 0.001 0.000 0.262 213 M C 1.342 177.648 176.300 0.010 0.000 1.065 213 M CA 1.491 56.769 55.300 -0.036 0.000 1.114 213 M CB -0.104 32.525 32.600 0.048 0.000 1.361 213 M HN 0.238 nan 8.290 nan 0.000 0.408 214 D N -0.784 119.652 120.400 0.059 0.000 2.117 214 D HA -0.151 4.490 4.640 0.001 0.000 0.198 214 D C 2.019 178.332 176.300 0.020 0.000 0.982 214 D CA 1.080 55.137 54.000 0.095 0.000 0.828 214 D CB -0.410 40.422 40.800 0.053 0.000 0.967 214 D HN 0.341 nan 8.370 nan 0.000 0.464 215 Q N 0.278 120.010 119.800 -0.112 0.000 2.096 215 Q HA -0.092 4.249 4.340 0.001 0.000 0.204 215 Q C 2.239 178.217 176.000 -0.036 0.000 0.982 215 Q CA 1.588 57.281 55.803 -0.183 0.000 0.850 215 Q CB -0.738 27.589 28.738 -0.685 0.000 0.901 215 Q HN 0.219 nan 8.270 nan 0.000 0.422 216 T N -0.397 114.091 114.554 -0.111 0.000 2.708 216 T HA -0.153 4.198 4.350 0.001 0.000 0.266 216 T C 1.349 176.022 174.700 -0.045 0.000 1.037 216 T CA 1.694 63.790 62.100 -0.007 0.000 1.146 216 T CB -0.388 68.409 68.868 -0.119 0.000 0.865 216 T HN 0.450 nan 8.240 nan 0.000 0.435 217 H N 0.230 119.325 119.070 0.041 0.000 2.387 217 H HA 0.053 4.610 4.556 0.001 0.000 0.299 217 H C 2.128 177.477 175.328 0.034 0.000 1.090 217 H CA 0.925 56.990 56.048 0.029 0.000 1.332 217 H CB -0.184 29.587 29.762 0.015 0.000 1.386 217 H HN 0.094 nan 8.280 nan 0.000 0.516 218 L N 0.848 122.161 121.223 0.150 0.000 2.017 218 L HA -0.199 4.141 4.340 0.001 0.000 0.208 218 L C 2.259 179.180 176.870 0.086 0.000 1.073 218 L CA 1.777 56.680 54.840 0.105 0.000 0.745 218 L CB -0.530 41.584 42.059 0.091 0.000 0.894 218 L HN 0.269 nan 8.230 nan 0.000 0.432 219 Q N -1.061 118.810 119.800 0.117 0.000 2.297 219 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 219 Q C 2.083 178.107 176.000 0.040 0.000 0.962 219 Q CA 1.000 56.858 55.803 0.092 0.000 0.879 219 Q CB -0.045 28.804 28.738 0.186 0.000 0.947 219 Q HN 0.612 nan 8.270 nan 0.000 0.462 220 L N 0.375 121.629 121.223 0.051 0.000 2.478 220 L HA -0.033 4.307 4.340 0.001 0.000 0.223 220 L C 2.255 179.138 176.870 0.022 0.000 1.140 220 L CA 0.828 55.686 54.840 0.029 0.000 0.842 220 L CB -0.078 42.003 42.059 0.037 0.000 0.953 220 L HN 0.280 nan 8.230 nan 0.000 0.452 221 S N -0.925 114.789 115.700 0.024 0.000 2.527 221 S HA 0.011 4.481 4.470 0.001 0.000 0.222 221 S C 1.032 175.615 174.600 -0.028 0.000 0.985 221 S CA -0.246 57.962 58.200 0.012 0.000 0.921 221 S CB -0.044 63.172 63.200 0.028 0.000 0.772 221 S HN 0.277 nan 8.310 nan 0.000 0.529 222 R N 1.473 121.918 120.500 -0.092 0.000 2.441 222 R HA 0.431 4.771 4.340 0.001 0.000 0.284 222 R C -0.432 175.774 176.300 -0.157 0.000 1.070 222 R CA -0.359 55.593 56.100 -0.246 0.000 1.047 222 R CB 0.508 30.473 30.300 -0.558 0.000 1.016 222 R HN 0.245 nan 8.270 nan 0.000 0.477 223 E N 4.277 124.428 120.200 -0.082 0.000 2.229 223 E HA 0.157 4.507 4.350 0.001 0.000 0.283 223 E C -2.152 174.508 176.600 0.101 0.000 1.030 223 E CA -2.097 54.326 56.400 0.040 0.000 0.836 223 E CB 0.746 30.504 29.700 0.097 0.000 1.068 223 E HN 0.217 nan 8.360 nan 0.000 0.401 224 P HA 0.088 nan 4.420 nan 0.000 0.269 224 P C -0.689 176.687 177.300 0.126 0.000 1.209 224 P CA -0.002 63.164 63.100 0.109 0.000 0.776 224 P CB 0.836 32.590 31.700 0.090 0.000 0.876 225 R N 2.254 122.832 120.500 0.130 0.000 2.608 225 R HA 0.510 4.851 4.340 0.001 0.000 0.255 225 R C -1.933 174.417 176.300 0.083 0.000 1.086 225 R CA -1.839 54.315 56.100 0.090 0.000 1.125 225 R CB -0.523 29.810 30.300 0.056 0.000 1.193 225 R HN 0.360 nan 8.270 nan 0.000 0.553 226 P HA -0.033 nan 4.420 nan 0.000 0.264 226 P C -0.700 176.656 177.300 0.094 0.000 1.183 226 P CA 0.307 63.450 63.100 0.072 0.000 0.763 226 P CB 0.368 32.102 31.700 0.056 0.000 0.807 227 L N 5.591 126.874 121.223 0.099 0.000 2.456 227 L HA 0.181 4.521 4.340 0.001 0.000 0.272 227 L C -1.434 175.512 176.870 0.126 0.000 1.189 227 L CA -1.542 53.367 54.840 0.115 0.000 0.846 227 L CB -0.150 41.969 42.059 0.100 0.000 1.111 227 L HN 0.330 nan 8.230 nan 0.000 0.475 228 P HA 0.197 nan 4.420 nan 0.000 0.277 228 P C -1.119 176.244 177.300 0.105 0.000 1.276 228 P CA -0.561 62.620 63.100 0.135 0.000 0.788 228 P CB 0.860 32.649 31.700 0.147 0.000 1.114 229 K N 0.015 120.440 120.400 0.042 0.000 2.221 229 K HA 0.505 4.826 4.320 0.001 0.000 0.258 229 K C -0.769 175.757 176.600 -0.122 0.000 0.944 229 K CA -0.950 55.338 56.287 0.002 0.000 0.823 229 K CB 0.529 33.031 32.500 0.004 0.000 1.113 229 K HN 0.318 nan 8.250 nan 0.000 0.431 230 L N 4.573 125.655 121.223 -0.236 0.000 2.289 230 L HA 0.538 4.879 4.340 0.001 0.000 0.285 230 L C -1.062 175.633 176.870 -0.292 0.000 1.049 230 L CA -0.152 54.405 54.840 -0.472 0.000 0.804 230 L CB 0.552 42.022 42.059 -0.983 0.000 1.195 230 L HN 0.468 nan 8.230 nan 0.000 0.428 231 I N 6.814 127.250 120.570 -0.224 0.000 2.418 231 I HA 0.333 4.504 4.170 0.001 0.000 0.287 231 I C -0.344 175.694 176.117 -0.131 0.000 1.008 231 I CA -0.424 60.793 61.300 -0.138 0.000 1.104 231 I CB 1.502 39.440 38.000 -0.103 0.000 1.264 231 I HN 0.537 nan 8.210 nan 0.000 0.438 232 I N 6.320 126.828 120.570 -0.103 0.000 2.315 232 I HA 0.250 4.421 4.170 0.001 0.000 0.291 232 I C 1.316 177.353 176.117 -0.133 0.000 1.006 232 I CA -0.186 61.028 61.300 -0.143 0.000 1.265 232 I CB 1.174 39.138 38.000 -0.061 0.000 1.387 232 I HN 0.507 nan 8.210 nan 0.000 0.475 233 K N 4.355 124.646 120.400 -0.181 0.000 2.186 233 K HA 0.091 4.411 4.320 0.001 0.000 0.202 233 K C 0.850 177.374 176.600 -0.127 0.000 1.052 233 K CA 0.717 56.921 56.287 -0.139 0.000 0.965 233 K CB 0.271 32.683 32.500 -0.147 0.000 0.746 233 K HN 0.482 nan 8.250 nan 0.000 0.457 234 R N 1.060 121.463 120.500 -0.163 0.000 2.807 234 R HA 0.214 4.555 4.340 0.001 0.000 0.276 234 R C -1.413 174.785 176.300 -0.171 0.000 0.979 234 R CA -0.686 55.321 56.100 -0.155 0.000 0.928 234 R CB 1.424 31.619 30.300 -0.174 0.000 1.191 234 R HN -0.236 nan 8.270 nan 0.000 0.471 235 K N 4.561 124.873 120.400 -0.148 0.000 2.296 235 K HA 0.328 4.649 4.320 0.001 0.000 0.257 235 K C -2.219 174.244 176.600 -0.228 0.000 1.088 235 K CA -1.828 54.366 56.287 -0.155 0.000 0.980 235 K CB 0.955 33.407 32.500 -0.080 0.000 1.430 235 K HN 0.381 nan 8.250 nan 0.000 0.441 236 P HA -0.004 nan 4.420 nan 0.000 0.271 236 P C 0.253 177.411 177.300 -0.238 0.000 1.233 236 P CA -0.158 62.706 63.100 -0.393 0.000 0.789 236 P CB 0.660 31.930 31.700 -0.716 0.000 0.951 237 E N -0.384 119.725 120.200 -0.151 0.000 2.160 237 E HA -0.091 4.259 4.350 0.001 0.000 0.195 237 E C 0.599 177.166 176.600 -0.055 0.000 0.991 237 E CA 1.296 57.649 56.400 -0.077 0.000 0.810 237 E CB 0.005 29.683 29.700 -0.038 0.000 0.742 237 E HN 0.576 nan 8.360 nan 0.000 0.466 238 S N -1.183 114.479 115.700 -0.065 0.000 2.607 238 S HA 0.225 4.696 4.470 0.001 0.000 0.273 238 S C 0.400 174.983 174.600 -0.029 0.000 1.148 238 S CA -0.829 57.360 58.200 -0.018 0.000 0.833 238 S CB 1.378 64.633 63.200 0.091 0.000 1.130 238 S HN 0.028 nan 8.310 nan 0.000 0.470 239 I N 0.550 121.056 120.570 -0.107 0.000 2.423 239 I HA 0.003 4.174 4.170 0.001 0.000 0.254 239 I C 0.833 176.886 176.117 -0.107 0.000 1.151 239 I CA 1.565 62.818 61.300 -0.079 0.000 1.421 239 I CB -0.292 37.483 38.000 -0.376 0.000 1.079 239 I HN 0.683 nan 8.210 nan 0.000 0.431 240 F N -0.184 119.887 119.950 0.202 0.000 2.797 240 F HA 0.088 4.616 4.527 0.001 0.000 0.302 240 F C 1.617 177.507 175.800 0.151 0.000 1.130 240 F CA 0.222 58.327 58.000 0.175 0.000 1.387 240 F CB -0.443 38.624 39.000 0.112 0.000 1.107 240 F HN 0.101 nan 8.300 nan 0.000 0.577 241 D N -1.325 119.195 120.400 0.199 0.000 2.402 241 D HA 0.006 4.647 4.640 0.001 0.000 0.216 241 D C -0.051 176.235 176.300 -0.025 0.000 1.128 241 D CA 0.113 54.154 54.000 0.067 0.000 0.833 241 D CB 0.144 40.926 40.800 -0.029 0.000 0.971 241 D HN 0.158 nan 8.370 nan 0.000 0.503 242 Y N 1.274 121.620 120.300 0.077 0.000 2.480 242 Y HA 0.150 4.700 4.550 0.001 0.000 0.338 242 Y C 1.109 177.076 175.900 0.111 0.000 1.220 242 Y CA 0.300 58.430 58.100 0.051 0.000 1.430 242 Y CB 0.621 39.166 38.460 0.141 0.000 1.311 242 Y HN -0.350 nan 8.280 nan 0.000 0.575 243 R N 1.305 121.911 120.500 0.177 0.000 2.803 243 R HA 0.250 4.591 4.340 0.001 0.000 0.276 243 R C 0.463 176.924 176.300 0.269 0.000 0.978 243 R CA -0.760 55.467 56.100 0.212 0.000 0.939 243 R CB 0.775 31.144 30.300 0.116 0.000 1.179 243 R HN 0.688 nan 8.270 nan 0.000 0.472 244 F N 2.326 122.372 119.950 0.160 0.000 2.154 244 F HA -0.221 4.306 4.527 0.001 0.000 0.301 244 F C 1.829 177.732 175.800 0.171 0.000 1.087 244 F CA 2.047 60.120 58.000 0.122 0.000 1.274 244 F CB 0.288 39.257 39.000 -0.052 0.000 1.009 244 F HN 0.606 nan 8.300 nan 0.000 0.485 245 E N -0.598 119.608 120.200 0.009 0.000 2.476 245 E HA -0.094 4.256 4.350 0.001 0.000 0.191 245 E C 0.629 177.107 176.600 -0.204 0.000 1.064 245 E CA 0.591 56.906 56.400 -0.142 0.000 0.866 245 E CB -0.665 29.041 29.700 0.010 0.000 0.952 245 E HN 0.457 nan 8.360 nan 0.000 0.492 246 D N 0.457 120.668 120.400 -0.314 0.000 2.347 246 D HA 0.016 4.656 4.640 0.001 0.000 0.215 246 D C -0.269 175.653 176.300 -0.630 0.000 0.976 246 D CA 0.450 54.154 54.000 -0.492 0.000 0.884 246 D CB -0.090 40.348 40.800 -0.603 0.000 0.915 246 D HN 0.180 nan 8.370 nan 0.000 0.526 247 F N 0.838 120.636 119.950 -0.253 0.000 2.420 247 F HA 0.410 4.937 4.527 0.001 0.000 0.342 247 F C 0.594 176.188 175.800 -0.344 0.000 1.113 247 F CA -0.930 56.879 58.000 -0.319 0.000 1.059 247 F CB 1.460 40.215 39.000 -0.408 0.000 1.128 247 F HN -0.406 nan 8.300 nan 0.000 0.475 248 E N 2.725 122.851 120.200 -0.123 0.000 2.218 248 E HA 0.505 4.855 4.350 0.001 0.000 0.263 248 E C -1.363 175.123 176.600 -0.189 0.000 0.879 248 E CA -0.559 55.751 56.400 -0.151 0.000 0.762 248 E CB 1.225 30.852 29.700 -0.121 0.000 1.166 248 E HN 0.434 nan 8.360 nan 0.000 0.415 249 I N 4.376 124.827 120.570 -0.198 0.000 2.291 249 I HA 0.173 4.343 4.170 0.001 0.000 0.290 249 I C 0.031 176.099 176.117 -0.081 0.000 1.050 249 I CA -0.235 60.942 61.300 -0.205 0.000 1.245 249 I CB 0.767 38.604 38.000 -0.272 0.000 1.405 249 I HN 0.382 nan 8.210 nan 0.000 0.478 250 E N 5.346 125.509 120.200 -0.062 0.000 2.191 250 E HA 0.704 5.054 4.350 0.001 0.000 0.278 250 E C 0.569 177.190 176.600 0.035 0.000 0.972 250 E CA -0.767 55.628 56.400 -0.009 0.000 0.804 250 E CB 1.429 31.116 29.700 -0.022 0.000 1.110 250 E HN 0.710 nan 8.360 nan 0.000 0.394 251 G N 2.062 110.896 108.800 0.057 0.000 2.142 251 G HA2 -0.292 3.669 3.960 0.001 0.000 0.225 251 G HA3 -0.292 3.669 3.960 0.001 0.000 0.225 251 G C -0.938 174.038 174.900 0.127 0.000 1.015 251 G CA 0.106 45.247 45.100 0.068 0.000 0.716 251 G HN 0.555 nan 8.290 nan 0.000 0.508 252 Y N 1.277 121.569 120.300 -0.014 0.000 2.404 252 Y HA 0.596 5.147 4.550 0.001 0.000 0.344 252 Y C -0.405 175.488 175.900 -0.011 0.000 0.970 252 Y CA -1.671 56.424 58.100 -0.009 0.000 1.180 252 Y CB 1.690 40.141 38.460 -0.015 0.000 1.138 252 Y HN 0.082 nan 8.280 nan 0.000 0.510 253 D N 8.695 128.874 120.400 -0.369 0.000 2.552 253 D HA 0.330 4.970 4.640 0.001 0.000 0.285 253 D C -2.994 173.068 176.300 -0.398 0.000 1.206 253 D CA -1.854 51.946 54.000 -0.333 0.000 0.826 253 D CB 1.002 41.709 40.800 -0.155 0.000 1.179 253 D HN 0.256 nan 8.370 nan 0.000 0.508 254 P HA 0.210 nan 4.420 nan 0.000 0.276 254 P C 0.262 177.445 177.300 -0.196 0.000 1.261 254 P CA -0.317 62.573 63.100 -0.351 0.000 0.800 254 P CB 0.840 32.297 31.700 -0.405 0.000 1.066 255 H N -0.286 118.726 119.070 -0.097 0.000 2.703 255 H HA 0.141 4.697 4.556 0.001 0.000 0.377 255 H C -1.788 173.515 175.328 -0.041 0.000 1.392 255 H CA -0.735 55.284 56.048 -0.048 0.000 1.458 255 H CB -0.509 29.247 29.762 -0.010 0.000 1.529 255 H HN 0.304 nan 8.280 nan 0.000 0.619 256 P HA 0.018 nan 4.420 nan 0.000 0.272 256 P C 0.176 177.524 177.300 0.081 0.000 1.230 256 P CA -0.248 62.892 63.100 0.066 0.000 0.788 256 P CB 0.214 31.949 31.700 0.059 0.000 0.949 257 G N 1.092 109.932 108.800 0.066 0.000 2.491 257 G HA2 0.359 4.320 3.960 0.001 0.000 0.238 257 G HA3 0.359 4.320 3.960 0.001 0.000 0.238 257 G C -0.549 174.405 174.900 0.091 0.000 1.277 257 G CA -0.317 44.830 45.100 0.078 0.000 0.851 257 G HN 0.409 nan 8.290 nan 0.000 0.573 258 I N 1.390 122.036 120.570 0.125 0.000 2.468 258 I HA 0.243 4.413 4.170 0.001 0.000 0.285 258 I C 0.083 176.305 176.117 0.175 0.000 1.039 258 I CA -0.697 60.702 61.300 0.165 0.000 1.074 258 I CB 2.048 40.217 38.000 0.282 0.000 1.228 258 I HN 0.278 nan 8.210 nan 0.000 0.436 259 K N 4.849 125.304 120.400 0.091 0.000 2.218 259 K HA 0.785 5.105 4.320 0.001 0.000 0.276 259 K C -0.438 176.163 176.600 0.002 0.000 1.022 259 K CA -0.369 55.951 56.287 0.054 0.000 0.946 259 K CB 1.928 34.439 32.500 0.020 0.000 1.000 259 K HN 0.717 nan 8.250 nan 0.000 0.468 260 A N 3.644 126.452 122.820 -0.020 0.000 2.549 260 A HA 0.516 4.837 4.320 0.001 0.000 0.297 260 A C -2.668 174.898 177.584 -0.031 0.000 1.061 260 A CA -1.393 50.563 52.037 -0.136 0.000 0.690 260 A CB 1.174 19.857 19.000 -0.529 0.000 1.287 260 A HN 0.477 nan 8.150 nan 0.000 0.402 261 P HA 0.370 nan 4.420 nan 0.000 0.276 261 P C -0.240 177.130 177.300 0.117 0.000 1.230 261 P CA -0.035 63.100 63.100 0.057 0.000 0.776 261 P CB 0.834 32.556 31.700 0.036 0.000 0.888 262 V N 2.184 122.119 119.914 0.035 0.000 2.686 262 V HA 0.303 4.424 4.120 0.001 0.000 0.295 262 V C 1.009 177.073 176.094 -0.051 0.000 1.055 262 V CA -0.505 61.816 62.300 0.035 0.000 1.050 262 V CB 0.450 32.292 31.823 0.032 0.000 0.984 262 V HN 0.738 nan 8.190 nan 0.000 0.482 263 A N 5.738 128.477 122.820 -0.135 0.000 2.310 263 A HA 0.668 4.988 4.320 0.001 0.000 0.300 263 A C -0.319 177.281 177.584 0.027 0.000 1.269 263 A CA -0.232 51.652 52.037 -0.254 0.000 0.909 263 A CB -0.347 18.164 19.000 -0.816 0.000 1.144 263 A HN 0.682 nan 8.150 nan 0.000 0.540 264 I N 0.000 120.577 120.570 0.012 0.000 2.984 264 I HA 0.000 4.170 4.170 0.001 0.000 0.288 264 I CA 0.000 61.343 61.300 0.072 0.000 1.566 264 I CB 0.000 37.898 38.000 -0.171 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494