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 1dys_1_A DATA FIRST_RESID 3 DATA SEQUENCE GNPFSGRTLL VNSDYSSKLD QTRQAFLSRG DQTNAAKVKY VQEKVGTFYW DATA SEQUENCE ISNIFLLRDI DVAIQNARAA KARGENPIVG LVLYNLPDRD cSAGESSGEL DATA SEQUENCE KLSQNGLNRY KNEYVNPFAQ KLKAASDVQF AVILEPDAIG NMVTGTSAFc DATA SEQUENCE RNARGPQQEA IGYAISQLQA SHIHLYLDVA NGGWLGWADK LEPTAQEVAT DATA SEQUENCE ILQKAGNNAK IRGFSSNVSN YNPYSTSNPP PYTSGSPSPD ESRYATNIAN DATA SEQUENCE AMRQRGLPTQ FIIDQSRVAL SGARSEWGQW cNVNPAGFGQ PFTTNTNNPN DATA SEQUENCE VDAIVWVKPG GESDGQcGMG GAPAAGMWFD AYAQMLTQNA HDEIA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.916 174.900 0.027 0.000 0.946 3 G CA 0.000 45.116 45.100 0.026 0.000 0.502 4 N N 1.638 120.370 118.700 0.054 0.000 2.442 4 N HA 0.360 5.099 4.740 -0.002 0.000 0.265 4 N C -0.899 174.632 175.510 0.035 0.000 1.138 4 N CA -2.148 50.965 53.050 0.105 0.000 0.956 4 N CB 1.804 40.384 38.487 0.155 0.000 1.067 4 N HN 0.125 nan 8.380 nan 0.000 0.474 5 P HA -0.032 nan 4.420 nan 0.000 0.226 5 P C 0.553 177.657 177.300 -0.327 0.000 1.153 5 P CA 1.020 63.869 63.100 -0.417 0.000 0.777 5 P CB -0.007 31.045 31.700 -1.079 0.000 0.794 6 F N -0.584 119.369 119.950 0.006 0.000 2.698 6 F HA 0.143 4.669 4.527 -0.002 0.000 0.295 6 F C 1.478 177.352 175.800 0.124 0.000 1.124 6 F CA 0.107 58.165 58.000 0.096 0.000 1.426 6 F CB -0.520 38.630 39.000 0.250 0.000 1.120 6 F HN -0.260 nan 8.300 nan 0.000 0.583 7 S N 0.290 116.120 115.700 0.216 0.000 2.737 7 S HA 0.273 4.742 4.470 -0.002 0.000 0.315 7 S C 1.235 175.894 174.600 0.099 0.000 1.236 7 S CA 0.863 59.145 58.200 0.137 0.000 1.093 7 S CB -0.382 62.867 63.200 0.081 0.000 0.832 7 S HN 0.784 nan 8.310 nan 0.000 0.507 8 G N 4.405 113.269 108.800 0.107 0.000 2.166 8 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 8 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 8 G C 0.160 175.108 174.900 0.081 0.000 0.986 8 G CA 0.522 45.669 45.100 0.078 0.000 0.683 8 G HN 0.708 nan 8.290 nan 0.000 0.527 9 R N -0.290 120.288 120.500 0.129 0.000 2.856 9 R HA 0.687 5.025 4.340 -0.002 0.000 0.258 9 R C -0.020 176.363 176.300 0.138 0.000 1.066 9 R CA 0.020 56.163 56.100 0.072 0.000 1.045 9 R CB 1.136 31.422 30.300 -0.023 0.000 1.178 9 R HN 0.296 nan 8.270 nan 0.000 0.499 10 T N -0.431 114.115 114.554 -0.013 0.000 2.792 10 T HA 0.306 4.655 4.350 -0.002 0.000 0.280 10 T C -0.297 174.188 174.700 -0.358 0.000 0.990 10 T CA -0.877 61.174 62.100 -0.082 0.000 0.960 10 T CB 1.185 70.035 68.868 -0.029 0.000 0.939 10 T HN 0.239 nan 8.240 nan 0.000 0.439 11 L N 3.705 124.444 121.223 -0.807 0.000 2.513 11 L HA 0.346 4.684 4.340 -0.002 0.000 0.272 11 L C -0.022 176.690 176.870 -0.264 0.000 1.187 11 L CA -0.568 53.936 54.840 -0.560 0.000 0.895 11 L CB -0.119 41.532 42.059 -0.681 0.000 1.147 11 L HN 0.758 nan 8.230 nan 0.000 0.483 12 L N 5.734 126.857 121.223 -0.167 0.000 2.453 12 L HA 0.203 4.542 4.340 -0.002 0.000 0.272 12 L C -0.013 176.861 176.870 0.007 0.000 1.182 12 L CA 0.375 55.176 54.840 -0.064 0.000 0.858 12 L CB 0.767 42.811 42.059 -0.026 0.000 1.120 12 L HN 0.462 nan 8.230 nan 0.000 0.474 13 V N 4.789 124.705 119.914 0.003 0.000 2.763 13 V HA 0.007 4.126 4.120 -0.002 0.000 0.306 13 V C 0.497 176.624 176.094 0.056 0.000 1.059 13 V CA -0.241 62.067 62.300 0.014 0.000 1.138 13 V CB 0.779 32.593 31.823 -0.015 0.000 0.940 13 V HN 0.887 nan 8.190 nan 0.000 0.489 14 N N 2.845 121.520 118.700 -0.041 0.000 2.420 14 N HA 0.077 4.816 4.740 -0.002 0.000 0.249 14 N C 1.137 176.607 175.510 -0.066 0.000 1.033 14 N CA 0.430 53.258 53.050 -0.370 0.000 0.944 14 N CB 1.523 39.758 38.487 -0.420 0.000 1.113 14 N HN 0.732 nan 8.380 nan 0.000 0.502 15 S N 2.329 118.059 115.700 0.050 0.000 2.402 15 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 15 S C 1.329 175.970 174.600 0.067 0.000 1.021 15 S CA 0.998 59.248 58.200 0.083 0.000 0.974 15 S CB -0.121 63.157 63.200 0.130 0.000 0.800 15 S HN 0.638 nan 8.310 nan 0.000 0.484 16 D N 0.583 121.037 120.400 0.091 0.000 2.097 16 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 16 D C 1.807 178.169 176.300 0.102 0.000 0.984 16 D CA 1.082 55.141 54.000 0.098 0.000 0.826 16 D CB -0.498 40.387 40.800 0.143 0.000 0.973 16 D HN 0.399 nan 8.370 nan 0.000 0.460 17 Y N 0.987 121.281 120.300 -0.012 0.000 2.128 17 Y HA -0.161 4.387 4.550 -0.004 0.000 0.284 17 Y C 2.536 178.430 175.900 -0.009 0.000 1.154 17 Y CA 1.844 59.962 58.100 0.031 0.000 1.149 17 Y CB -1.101 37.425 38.460 0.111 0.000 0.976 17 Y HN 0.008 nan 8.280 nan 0.000 0.505 18 S N -1.206 114.442 115.700 -0.085 0.000 2.383 18 S HA -0.240 4.228 4.470 -0.002 0.000 0.229 18 S C 2.449 176.959 174.600 -0.151 0.000 1.030 18 S CA 1.696 59.792 58.200 -0.173 0.000 1.002 18 S CB -0.861 62.290 63.200 -0.081 0.000 0.829 18 S HN 0.600 nan 8.310 nan 0.000 0.467 19 S N 0.478 116.113 115.700 -0.107 0.000 2.368 19 S HA -0.048 4.421 4.470 -0.002 0.000 0.225 19 S C 1.841 176.305 174.600 -0.226 0.000 1.030 19 S CA 1.290 59.420 58.200 -0.118 0.000 0.999 19 S CB -0.302 62.859 63.200 -0.065 0.000 0.844 19 S HN 0.611 nan 8.310 nan 0.000 0.459 20 K N 0.589 120.777 120.400 -0.353 0.000 2.147 20 K HA 0.022 4.341 4.320 -0.002 0.000 0.205 20 K C 1.958 178.033 176.600 -0.876 0.000 1.049 20 K CA 1.053 56.881 56.287 -0.764 0.000 0.936 20 K CB -0.308 31.549 32.500 -1.072 0.000 0.722 20 K HN 0.367 nan 8.250 nan 0.000 0.446 21 L N 0.925 121.843 121.223 -0.508 0.000 2.275 21 L HA -0.181 4.158 4.340 -0.002 0.000 0.215 21 L C 1.793 178.647 176.870 -0.027 0.000 1.119 21 L CA 0.818 55.586 54.840 -0.120 0.000 0.790 21 L CB -0.320 41.685 42.059 -0.090 0.000 0.919 21 L HN 0.163 nan 8.230 nan 0.000 0.443 22 D N -0.194 120.146 120.400 -0.101 0.000 2.158 22 D HA -0.279 4.359 4.640 -0.002 0.000 0.197 22 D C 2.205 178.507 176.300 0.004 0.000 0.995 22 D CA 1.106 55.088 54.000 -0.030 0.000 0.846 22 D CB 0.117 40.888 40.800 -0.048 0.000 0.941 22 D HN 0.282 nan 8.370 nan 0.000 0.456 23 Q N -0.672 119.106 119.800 -0.037 0.000 2.096 23 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 23 Q C 1.691 177.760 176.000 0.115 0.000 0.982 23 Q CA 1.989 57.813 55.803 0.036 0.000 0.850 23 Q CB -0.036 28.720 28.738 0.030 0.000 0.901 23 Q HN 0.264 nan 8.270 nan 0.000 0.422 24 T N 0.253 114.927 114.554 0.200 0.000 2.737 24 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 24 T C 1.716 176.521 174.700 0.176 0.000 1.038 24 T CA 1.262 63.479 62.100 0.194 0.000 1.144 24 T CB -0.266 68.823 68.868 0.368 0.000 0.866 24 T HN 0.305 nan 8.240 nan 0.000 0.434 25 R N 0.887 121.525 120.500 0.229 0.000 2.083 25 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 25 R C 2.634 179.041 176.300 0.179 0.000 1.137 25 R CA 1.582 57.829 56.100 0.246 0.000 0.951 25 R CB -0.187 30.209 30.300 0.161 0.000 0.851 25 R HN 0.504 nan 8.270 nan 0.000 0.434 26 Q N -0.580 119.285 119.800 0.108 0.000 2.096 26 Q HA -0.158 4.180 4.340 -0.002 0.000 0.204 26 Q C 2.113 178.153 176.000 0.067 0.000 0.982 26 Q CA 1.749 57.600 55.803 0.079 0.000 0.850 26 Q CB -0.148 28.621 28.738 0.051 0.000 0.901 26 Q HN 0.413 nan 8.270 nan 0.000 0.422 27 A N 0.389 123.222 122.820 0.021 0.000 1.877 27 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 27 A C 1.761 179.318 177.584 -0.045 0.000 1.186 27 A CA 1.285 53.288 52.037 -0.057 0.000 0.620 27 A CB -0.726 18.177 19.000 -0.162 0.000 0.822 27 A HN 0.292 nan 8.150 nan 0.000 0.443 28 F N -0.100 119.891 119.950 0.069 0.000 2.102 28 F HA -0.094 4.435 4.527 0.003 0.000 0.298 28 F C 2.202 178.030 175.800 0.047 0.000 1.105 28 F CA 0.983 59.017 58.000 0.056 0.000 1.239 28 F CB -0.744 38.295 39.000 0.065 0.000 0.991 28 F HN 0.090 nan 8.300 nan 0.000 0.474 29 L N -0.229 121.137 121.223 0.239 0.000 2.043 29 L HA -0.279 4.059 4.340 -0.002 0.000 0.212 29 L C 2.588 179.521 176.870 0.105 0.000 1.075 29 L CA 1.911 56.837 54.840 0.144 0.000 0.752 29 L CB -0.873 41.251 42.059 0.110 0.000 0.891 29 L HN 0.293 nan 8.230 nan 0.000 0.432 30 S N -0.414 115.338 115.700 0.087 0.000 2.537 30 S HA -0.142 4.326 4.470 -0.002 0.000 0.240 30 S C 1.617 176.253 174.600 0.060 0.000 0.981 30 S CA 0.661 58.897 58.200 0.061 0.000 0.948 30 S CB -0.238 62.988 63.200 0.043 0.000 0.759 30 S HN 0.462 nan 8.310 nan 0.000 0.531 31 R N -0.175 120.375 120.500 0.082 0.000 2.543 31 R HA 0.320 4.658 4.340 -0.002 0.000 0.323 31 R C 1.336 177.686 176.300 0.082 0.000 1.002 31 R CA 0.276 56.423 56.100 0.079 0.000 1.106 31 R CB 0.265 30.620 30.300 0.092 0.000 1.280 31 R HN 0.474 nan 8.270 nan 0.000 0.549 32 G N 1.904 110.752 108.800 0.081 0.000 2.155 32 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.257 32 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.257 32 G C -0.249 174.693 174.900 0.070 0.000 0.983 32 G CA 0.479 45.619 45.100 0.066 0.000 0.676 32 G HN 0.384 nan 8.290 nan 0.000 0.528 33 D N 0.171 120.635 120.400 0.107 0.000 2.483 33 D HA 0.487 5.125 4.640 -0.002 0.000 0.220 33 D C 1.567 177.895 176.300 0.047 0.000 1.173 33 D CA -0.376 53.673 54.000 0.082 0.000 0.964 33 D CB 0.604 41.492 40.800 0.147 0.000 1.046 33 D HN 0.227 nan 8.370 nan 0.000 0.517 34 Q N 0.801 120.613 119.800 0.020 0.000 2.172 34 Q HA -0.034 4.305 4.340 -0.002 0.000 0.200 34 Q C 1.824 177.805 176.000 -0.031 0.000 0.964 34 Q CA 1.105 56.915 55.803 0.012 0.000 0.855 34 Q CB 0.002 28.749 28.738 0.014 0.000 0.918 34 Q HN 0.407 nan 8.270 nan 0.000 0.444 35 T N 0.870 115.386 114.554 -0.063 0.000 2.684 35 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 35 T C 1.388 175.985 174.700 -0.172 0.000 1.036 35 T CA 1.452 63.496 62.100 -0.092 0.000 1.148 35 T CB -0.206 68.609 68.868 -0.088 0.000 0.863 35 T HN 0.289 nan 8.240 nan 0.000 0.436 36 N N 0.923 119.418 118.700 -0.341 0.000 2.354 36 N HA 0.102 4.841 4.740 -0.002 0.000 0.179 36 N C 2.075 177.309 175.510 -0.459 0.000 1.021 36 N CA 0.876 53.526 53.050 -0.667 0.000 0.887 36 N CB -0.265 37.275 38.487 -1.577 0.000 0.974 36 N HN 0.381 nan 8.380 nan 0.000 0.437 37 A N 1.180 123.902 122.820 -0.163 0.000 1.933 37 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 37 A C 2.358 179.986 177.584 0.074 0.000 1.175 37 A CA 1.758 53.853 52.037 0.097 0.000 0.628 37 A CB -0.578 18.502 19.000 0.132 0.000 0.814 37 A HN 0.293 nan 8.150 nan 0.000 0.444 38 A N -0.345 122.490 122.820 0.024 0.000 1.930 38 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 38 A C 2.093 179.724 177.584 0.079 0.000 1.175 38 A CA 1.755 53.821 52.037 0.049 0.000 0.627 38 A CB -0.363 18.652 19.000 0.025 0.000 0.815 38 A HN 0.529 nan 8.150 nan 0.000 0.443 39 K N -0.416 120.005 120.400 0.034 0.000 2.057 39 K HA -0.062 4.256 4.320 -0.002 0.000 0.207 39 K C 1.851 178.560 176.600 0.183 0.000 1.049 39 K CA 1.369 57.702 56.287 0.078 0.000 0.931 39 K CB -0.322 32.188 32.500 0.016 0.000 0.714 39 K HN 0.291 nan 8.250 nan 0.000 0.440 40 V N 1.600 121.632 119.914 0.198 0.000 2.287 40 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 40 V C 2.240 178.431 176.094 0.161 0.000 1.053 40 V CA 1.799 64.250 62.300 0.252 0.000 1.027 40 V CB -0.380 31.637 31.823 0.325 0.000 0.646 40 V HN 0.301 nan 8.190 nan 0.000 0.447 41 K N -1.078 119.401 120.400 0.133 0.000 2.147 41 K HA -0.237 4.082 4.320 -0.002 0.000 0.205 41 K C 2.141 178.787 176.600 0.078 0.000 1.049 41 K CA 1.631 57.967 56.287 0.083 0.000 0.936 41 K CB -0.332 32.210 32.500 0.070 0.000 0.722 41 K HN 0.570 nan 8.250 nan 0.000 0.446 42 Y N 0.503 120.802 120.300 -0.002 0.000 2.114 42 Y HA -0.253 4.295 4.550 -0.003 0.000 0.284 42 Y C 1.776 177.634 175.900 -0.071 0.000 1.143 42 Y CA 1.645 59.730 58.100 -0.025 0.000 1.135 42 Y CB -0.345 38.110 38.460 -0.009 0.000 0.980 42 Y HN -0.177 nan 8.280 nan 0.000 0.499 43 V N 0.784 120.804 119.914 0.176 0.000 2.343 43 V HA -0.355 3.764 4.120 -0.002 0.000 0.247 43 V C 2.241 178.265 176.094 -0.117 0.000 1.051 43 V CA 2.311 64.593 62.300 -0.030 0.000 1.036 43 V CB -0.834 30.940 31.823 -0.081 0.000 0.654 43 V HN 0.475 nan 8.190 nan 0.000 0.451 44 Q N -0.452 119.302 119.800 -0.078 0.000 2.135 44 Q HA -0.214 4.124 4.340 -0.002 0.000 0.204 44 Q C 2.143 178.080 176.000 -0.105 0.000 0.981 44 Q CA 1.783 57.526 55.803 -0.100 0.000 0.856 44 Q CB -0.054 28.650 28.738 -0.058 0.000 0.902 44 Q HN 0.729 nan 8.270 nan 0.000 0.425 45 E N -0.563 119.561 120.200 -0.128 0.000 2.372 45 E HA 0.020 4.368 4.350 -0.002 0.000 0.201 45 E C 0.922 177.401 176.600 -0.202 0.000 0.938 45 E CA 0.345 56.663 56.400 -0.138 0.000 0.944 45 E CB 0.459 30.085 29.700 -0.122 0.000 0.937 45 E HN 0.086 nan 8.360 nan 0.000 0.495 46 K N 0.453 120.658 120.400 -0.325 0.000 2.402 46 K HA 0.205 4.523 4.320 -0.002 0.000 0.204 46 K C -0.415 175.970 176.600 -0.358 0.000 1.056 46 K CA -0.007 56.038 56.287 -0.403 0.000 1.069 46 K CB 1.989 34.045 32.500 -0.740 0.000 0.888 46 K HN -0.179 nan 8.250 nan 0.000 0.546 47 V N 1.568 121.288 119.914 -0.322 0.000 2.350 47 V HA 0.409 4.527 4.120 -0.002 0.000 0.285 47 V C 0.336 176.267 176.094 -0.272 0.000 1.014 47 V CA -1.153 60.913 62.300 -0.391 0.000 0.831 47 V CB 1.231 32.659 31.823 -0.659 0.000 1.000 47 V HN 0.276 nan 8.190 nan 0.000 0.433 48 G N 3.390 112.069 108.800 -0.201 0.000 2.483 48 G HA2 0.509 4.468 3.960 -0.002 0.000 0.248 48 G HA3 0.509 4.468 3.960 -0.002 0.000 0.248 48 G C -0.209 174.721 174.900 0.050 0.000 1.248 48 G CA 0.070 45.121 45.100 -0.081 0.000 0.838 48 G HN 0.604 nan 8.290 nan 0.000 0.566 49 T N 1.035 115.688 114.554 0.166 0.000 2.912 49 T HA 0.420 4.769 4.350 -0.002 0.000 0.299 49 T C -0.629 174.261 174.700 0.317 0.000 1.052 49 T CA -0.317 61.989 62.100 0.343 0.000 0.996 49 T CB 1.232 70.332 68.868 0.387 0.000 1.070 49 T HN 0.263 nan 8.240 nan 0.000 0.465 50 F N 1.546 121.602 119.950 0.176 0.000 2.490 50 F HA 0.334 4.859 4.527 -0.003 0.000 0.336 50 F C 0.299 176.216 175.800 0.195 0.000 1.178 50 F CA -0.460 57.651 58.000 0.184 0.000 1.301 50 F CB 0.261 39.303 39.000 0.070 0.000 1.175 50 F HN 0.468 nan 8.300 nan 0.000 0.593 51 Y N 0.357 120.829 120.300 0.286 0.000 2.326 51 Y HA 0.209 4.758 4.550 -0.001 0.000 0.337 51 Y C -0.732 175.373 175.900 0.341 0.000 1.023 51 Y CA -0.722 57.567 58.100 0.315 0.000 1.143 51 Y CB 0.514 39.080 38.460 0.178 0.000 1.183 51 Y HN 0.391 nan 8.280 nan 0.000 0.485 52 W N 5.084 126.596 121.300 0.354 0.000 2.332 52 W HA 0.366 5.027 4.660 0.002 0.000 0.306 52 W C -0.674 176.060 176.519 0.357 0.000 1.149 52 W CA -0.703 56.848 57.345 0.343 0.000 1.271 52 W CB 0.580 30.202 29.460 0.271 0.000 1.243 52 W HN 0.262 nan 8.180 nan 0.000 0.459 53 I N 4.027 124.932 120.570 0.557 0.000 2.373 53 I HA 0.052 4.220 4.170 -0.002 0.000 0.287 53 I C 0.901 177.378 176.117 0.600 0.000 1.124 53 I CA -0.289 61.322 61.300 0.517 0.000 1.273 53 I CB -0.762 37.514 38.000 0.459 0.000 1.578 53 I HN 0.357 nan 8.210 nan 0.000 0.572 54 S N 3.431 119.454 115.700 0.539 0.000 2.603 54 S HA 0.050 4.518 4.470 -0.002 0.000 0.220 54 S C 0.495 175.221 174.600 0.209 0.000 0.967 54 S CA 0.049 58.519 58.200 0.451 0.000 0.920 54 S CB -0.414 63.099 63.200 0.522 0.000 0.773 54 S HN 0.859 nan 8.310 nan 0.000 0.529 55 N N -1.492 117.361 118.700 0.256 0.000 3.355 55 N HA 0.306 5.045 4.740 -0.002 0.000 0.238 55 N C 0.033 175.733 175.510 0.318 0.000 1.466 55 N CA -0.809 52.341 53.050 0.167 0.000 0.882 55 N CB -0.180 38.398 38.487 0.151 0.000 1.406 55 N HN -0.138 nan 8.380 nan 0.000 0.500 56 I N -0.652 120.089 120.570 0.284 0.000 2.286 56 I HA -0.118 4.050 4.170 -0.002 0.000 0.248 56 I C 1.747 178.026 176.117 0.269 0.000 1.115 56 I CA 1.133 62.626 61.300 0.322 0.000 1.392 56 I CB -0.302 37.844 38.000 0.243 0.000 1.065 56 I HN 0.524 nan 8.210 nan 0.000 0.418 57 F N 1.608 121.635 119.950 0.128 0.000 2.091 57 F HA -0.241 4.285 4.527 -0.002 0.000 0.299 57 F C 2.012 177.879 175.800 0.112 0.000 1.103 57 F CA 1.738 59.799 58.000 0.102 0.000 1.228 57 F CB -0.248 38.806 39.000 0.090 0.000 0.984 57 F HN -0.093 nan 8.300 nan 0.000 0.477 58 L N 0.129 121.512 121.223 0.267 0.000 2.622 58 L HA -0.122 4.216 4.340 -0.002 0.000 0.233 58 L C 2.066 178.984 176.870 0.080 0.000 1.156 58 L CA 0.077 55.025 54.840 0.179 0.000 0.866 58 L CB -0.668 41.585 42.059 0.324 0.000 0.980 58 L HN 0.260 nan 8.230 nan 0.000 0.448 59 L N 0.332 121.586 121.223 0.051 0.000 2.189 59 L HA -0.230 4.109 4.340 -0.002 0.000 0.214 59 L C 2.903 179.683 176.870 -0.150 0.000 1.097 59 L CA 1.279 56.069 54.840 -0.082 0.000 0.764 59 L CB -0.567 41.445 42.059 -0.079 0.000 0.900 59 L HN 0.456 nan 8.230 nan 0.000 0.436 60 R N -0.541 119.863 120.500 -0.159 0.000 2.152 60 R HA -0.183 4.155 4.340 -0.002 0.000 0.232 60 R C 1.258 177.486 176.300 -0.120 0.000 1.117 60 R CA 1.674 57.672 56.100 -0.170 0.000 0.981 60 R CB -0.636 29.517 30.300 -0.245 0.000 0.870 60 R HN 0.253 nan 8.270 nan 0.000 0.451 61 D N 1.106 121.468 120.400 -0.063 0.000 2.264 61 D HA -0.026 4.612 4.640 -0.002 0.000 0.208 61 D C 1.893 178.122 176.300 -0.119 0.000 0.966 61 D CA 0.803 54.805 54.000 0.004 0.000 0.864 61 D CB -0.032 40.870 40.800 0.169 0.000 0.933 61 D HN 0.356 nan 8.370 nan 0.000 0.499 62 I N 0.886 121.336 120.570 -0.201 0.000 2.252 62 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 62 I C 1.759 177.743 176.117 -0.222 0.000 1.102 62 I CA 0.890 62.015 61.300 -0.292 0.000 1.385 62 I CB -0.102 37.627 38.000 -0.452 0.000 1.064 62 I HN -0.103 nan 8.210 nan 0.000 0.414 63 D N 0.780 121.075 120.400 -0.176 0.000 2.117 63 D HA -0.138 4.500 4.640 -0.002 0.000 0.197 63 D C 2.397 178.628 176.300 -0.115 0.000 0.987 63 D CA 1.213 55.137 54.000 -0.126 0.000 0.829 63 D CB -0.336 40.400 40.800 -0.106 0.000 0.961 63 D HN 0.178 nan 8.370 nan 0.000 0.460 64 V N 1.875 121.722 119.914 -0.111 0.000 2.287 64 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 64 V C 2.665 178.662 176.094 -0.161 0.000 1.053 64 V CA 1.966 64.221 62.300 -0.076 0.000 1.027 64 V CB -0.915 30.916 31.823 0.015 0.000 0.646 64 V HN 0.188 nan 8.190 nan 0.000 0.447 65 A N -0.234 122.347 122.820 -0.399 0.000 1.902 65 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 65 A C 2.199 179.609 177.584 -0.289 0.000 1.181 65 A CA 2.041 53.682 52.037 -0.660 0.000 0.623 65 A CB -0.585 17.726 19.000 -1.149 0.000 0.818 65 A HN 0.514 nan 8.150 nan 0.000 0.443 66 I N -0.599 119.867 120.570 -0.174 0.000 2.226 66 I HA -0.306 3.862 4.170 -0.002 0.000 0.245 66 I C 2.801 178.865 176.117 -0.088 0.000 1.100 66 I CA 1.765 63.014 61.300 -0.085 0.000 1.374 66 I CB -0.314 37.683 38.000 -0.006 0.000 1.057 66 I HN 0.581 nan 8.210 nan 0.000 0.413 67 Q N 1.198 120.950 119.800 -0.080 0.000 2.030 67 Q HA -0.258 4.080 4.340 -0.002 0.000 0.204 67 Q C 1.954 177.922 176.000 -0.053 0.000 0.986 67 Q CA 2.040 57.809 55.803 -0.057 0.000 0.843 67 Q CB -0.031 28.681 28.738 -0.043 0.000 0.904 67 Q HN 0.453 nan 8.270 nan 0.000 0.420 68 N N 0.480 119.150 118.700 -0.050 0.000 2.166 68 N HA -0.152 4.586 4.740 -0.002 0.000 0.186 68 N C 1.627 177.104 175.510 -0.054 0.000 1.019 68 N CA 1.438 54.472 53.050 -0.026 0.000 0.856 68 N CB -0.552 37.954 38.487 0.032 0.000 0.993 68 N HN 0.420 nan 8.380 nan 0.000 0.426 69 A N 1.551 124.313 122.820 -0.097 0.000 1.902 69 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 69 A C 2.240 179.759 177.584 -0.108 0.000 1.181 69 A CA 1.172 53.131 52.037 -0.130 0.000 0.623 69 A CB -0.398 18.475 19.000 -0.212 0.000 0.818 69 A HN 0.238 nan 8.150 nan 0.000 0.443 70 R N -0.581 119.863 120.500 -0.093 0.000 2.115 70 R HA -0.004 4.334 4.340 -0.002 0.000 0.230 70 R C 2.357 178.622 176.300 -0.059 0.000 1.111 70 R CA 1.014 57.069 56.100 -0.075 0.000 0.976 70 R CB -0.373 29.888 30.300 -0.064 0.000 0.870 70 R HN 0.513 nan 8.270 nan 0.000 0.445 71 A N 1.177 123.967 122.820 -0.051 0.000 1.968 71 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 71 A C 2.325 179.884 177.584 -0.042 0.000 1.169 71 A CA 1.362 53.375 52.037 -0.039 0.000 0.638 71 A CB -0.390 18.592 19.000 -0.029 0.000 0.812 71 A HN 0.355 nan 8.150 nan 0.000 0.446 72 A N 0.785 123.575 122.820 -0.049 0.000 1.898 72 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 72 A C 2.051 179.602 177.584 -0.054 0.000 1.181 72 A CA 2.174 54.180 52.037 -0.051 0.000 0.620 72 A CB -0.412 18.552 19.000 -0.061 0.000 0.819 72 A HN 0.581 nan 8.150 nan 0.000 0.442 73 K N 0.296 120.658 120.400 -0.063 0.000 2.211 73 K HA 0.172 4.491 4.320 -0.002 0.000 0.203 73 K C 1.655 178.225 176.600 -0.049 0.000 1.050 73 K CA 1.568 57.818 56.287 -0.062 0.000 0.945 73 K CB -0.429 32.025 32.500 -0.077 0.000 0.732 73 K HN 0.239 nan 8.250 nan 0.000 0.451 74 A N 1.686 124.479 122.820 -0.045 0.000 2.066 74 A HA -0.067 4.251 4.320 -0.002 0.000 0.218 74 A C 1.613 179.178 177.584 -0.032 0.000 1.157 74 A CA 0.954 52.968 52.037 -0.037 0.000 0.670 74 A CB -0.479 18.500 19.000 -0.034 0.000 0.804 74 A HN 0.541 nan 8.150 nan 0.000 0.453 75 R N -1.545 118.935 120.500 -0.033 0.000 2.466 75 R HA 0.405 4.744 4.340 -0.002 0.000 0.279 75 R C 0.939 177.222 176.300 -0.028 0.000 0.976 75 R CA 0.545 56.628 56.100 -0.028 0.000 1.081 75 R CB -0.416 29.867 30.300 -0.028 0.000 1.215 75 R HN 0.583 nan 8.270 nan 0.000 0.546 76 G N 0.719 109.500 108.800 -0.031 0.000 2.175 76 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 76 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 76 G C -0.199 174.682 174.900 -0.031 0.000 0.982 76 G CA -0.040 45.043 45.100 -0.029 0.000 0.641 76 G HN 0.489 nan 8.290 nan 0.000 0.527 77 E N -0.424 119.754 120.200 -0.038 0.000 2.376 77 E HA 0.497 4.846 4.350 -0.002 0.000 0.254 77 E C -0.167 176.404 176.600 -0.049 0.000 1.213 77 E CA -0.436 55.939 56.400 -0.041 0.000 0.945 77 E CB 0.470 30.141 29.700 -0.048 0.000 1.057 77 E HN 0.181 nan 8.360 nan 0.000 0.479 78 N N 1.388 120.058 118.700 -0.050 0.000 2.762 78 N HA 0.210 4.949 4.740 -0.002 0.000 0.252 78 N C -2.705 172.755 175.510 -0.084 0.000 1.269 78 N CA -1.258 51.756 53.050 -0.061 0.000 0.799 78 N CB 1.037 39.501 38.487 -0.038 0.000 1.173 78 N HN 0.183 nan 8.380 nan 0.000 0.516 79 P HA 0.307 nan 4.420 nan 0.000 0.279 79 P C -0.798 176.377 177.300 -0.209 0.000 1.252 79 P CA -0.477 62.530 63.100 -0.155 0.000 0.811 79 P CB 1.789 33.397 31.700 -0.153 0.000 1.035 80 I N 0.794 121.213 120.570 -0.253 0.000 2.499 80 I HA 0.275 4.443 4.170 -0.002 0.000 0.288 80 I C -1.143 174.787 176.117 -0.311 0.000 1.048 80 I CA -1.203 59.903 61.300 -0.324 0.000 1.062 80 I CB 1.915 39.662 38.000 -0.421 0.000 1.238 80 I HN -0.064 nan 8.210 nan 0.000 0.426 81 V N 6.923 126.626 119.914 -0.352 0.000 2.461 81 V HA 0.486 4.605 4.120 -0.002 0.000 0.275 81 V C 0.849 176.771 176.094 -0.287 0.000 1.047 81 V CA -0.258 61.880 62.300 -0.271 0.000 0.955 81 V CB 1.074 32.715 31.823 -0.304 0.000 0.988 81 V HN 0.863 nan 8.190 nan 0.000 0.471 82 G N 5.410 113.902 108.800 -0.514 0.000 2.332 82 G HA2 0.653 4.612 3.960 -0.002 0.000 0.310 82 G HA3 0.653 4.612 3.960 -0.002 0.000 0.310 82 G C -0.930 173.637 174.900 -0.555 0.000 1.123 82 G CA -0.446 43.830 45.100 -1.373 0.000 0.873 82 G HN 0.580 nan 8.290 nan 0.000 0.460 83 L N 1.925 123.093 121.223 -0.091 0.000 2.381 83 L HA 0.496 4.835 4.340 -0.002 0.000 0.268 83 L C -0.556 176.552 176.870 0.396 0.000 0.997 83 L CA -1.217 53.775 54.840 0.254 0.000 0.818 83 L CB 2.630 44.856 42.059 0.279 0.000 1.310 83 L HN 0.185 nan 8.230 nan 0.000 0.416 84 V N 3.662 123.725 119.914 0.249 0.000 2.347 84 V HA 0.316 4.435 4.120 -0.002 0.000 0.280 84 V C -0.126 176.117 176.094 0.248 0.000 1.021 84 V CA -0.408 61.888 62.300 -0.006 0.000 0.847 84 V CB 1.793 33.141 31.823 -0.791 0.000 0.990 84 V HN 0.506 nan 8.190 nan 0.000 0.444 85 L N 6.304 127.667 121.223 0.234 0.000 2.268 85 L HA 0.484 4.823 4.340 -0.002 0.000 0.289 85 L C -1.142 175.972 176.870 0.407 0.000 1.064 85 L CA -0.359 54.665 54.840 0.306 0.000 0.824 85 L CB 0.244 42.199 42.059 -0.173 0.000 1.202 85 L HN 0.762 nan 8.230 nan 0.000 0.433 86 Y N 5.592 126.099 120.300 0.344 0.000 2.520 86 Y HA 0.369 4.918 4.550 -0.003 0.000 0.339 86 Y C -0.598 175.369 175.900 0.111 0.000 1.113 86 Y CA -0.942 57.293 58.100 0.225 0.000 1.255 86 Y CB 0.445 39.068 38.460 0.271 0.000 1.099 86 Y HN 0.685 nan 8.280 nan 0.000 0.628 87 N N 3.608 122.254 118.700 -0.089 0.000 2.471 87 N HA 0.109 4.847 4.740 -0.002 0.000 0.270 87 N C -1.506 173.925 175.510 -0.132 0.000 1.490 87 N CA -0.189 52.653 53.050 -0.347 0.000 0.850 87 N CB 0.225 38.131 38.487 -0.968 0.000 1.411 87 N HN 0.496 nan 8.380 nan 0.000 0.488 88 L N 1.724 122.850 121.223 -0.163 0.000 2.514 88 L HA 0.315 4.654 4.340 -0.002 0.000 0.280 88 L C -2.019 174.664 176.870 -0.313 0.000 1.223 88 L CA -0.790 53.803 54.840 -0.411 0.000 0.864 88 L CB 0.163 42.077 42.059 -0.243 0.000 1.118 88 L HN 0.147 nan 8.230 nan 0.000 0.494 89 P HA 0.097 nan 4.420 nan 0.000 0.268 89 P C -0.749 176.465 177.300 -0.142 0.000 1.204 89 P CA 0.164 63.150 63.100 -0.191 0.000 0.768 89 P CB 0.344 31.937 31.700 -0.178 0.000 0.842 90 D N -0.294 120.078 120.400 -0.047 0.000 2.772 90 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 90 D C 0.238 176.565 176.300 0.045 0.000 1.143 90 D CA 0.801 54.831 54.000 0.051 0.000 0.700 90 D CB -1.337 39.409 40.800 -0.091 0.000 1.076 90 D HN 0.456 nan 8.370 nan 0.000 0.430 91 R N 0.972 121.463 120.500 -0.016 0.000 2.566 91 R HA -0.020 4.319 4.340 -0.002 0.000 0.273 91 R C 0.108 176.444 176.300 0.060 0.000 0.981 91 R CA 0.683 56.768 56.100 -0.025 0.000 1.091 91 R CB 0.292 30.509 30.300 -0.138 0.000 0.924 91 R HN 0.117 nan 8.270 nan 0.000 0.411 92 D N 2.248 122.709 120.400 0.101 0.000 2.737 92 D HA -0.188 4.451 4.640 -0.002 0.000 0.238 92 D C 1.256 177.642 176.300 0.144 0.000 1.157 92 D CA 1.031 55.108 54.000 0.129 0.000 0.694 92 D CB -1.318 39.546 40.800 0.107 0.000 1.021 92 D HN 0.785 nan 8.370 nan 0.000 0.420 93 c N -0.837 117.865 118.600 0.170 0.000 2.419 93 c HA -0.140 4.428 4.570 -0.002 0.000 0.281 93 c C 2.772 177.035 174.090 0.288 0.000 1.336 93 c CA 0.787 57.294 56.329 0.296 0.000 1.770 93 c CB -1.103 41.493 42.510 0.142 0.000 1.929 93 c HN 0.568 nan 8.230 nan 0.000 0.509 94 S N 1.989 117.796 115.700 0.178 0.000 2.469 94 S HA 0.048 4.517 4.470 -0.002 0.000 0.238 94 S C 1.824 176.459 174.600 0.058 0.000 0.998 94 S CA 1.235 59.509 58.200 0.123 0.000 0.957 94 S CB -0.631 62.631 63.200 0.103 0.000 0.764 94 S HN 1.019 nan 8.310 nan 0.000 0.514 95 A N 0.727 123.566 122.820 0.032 0.000 2.218 95 A HA 0.571 4.890 4.320 -0.002 0.000 0.209 95 A C 1.819 179.348 177.584 -0.092 0.000 1.168 95 A CA 0.595 52.614 52.037 -0.030 0.000 0.804 95 A CB -0.865 18.110 19.000 -0.042 0.000 0.834 95 A HN 1.435 nan 8.150 nan 0.000 0.482 96 G N -1.412 107.309 108.800 -0.132 0.000 2.176 96 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.232 96 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.232 96 G C -0.078 174.180 174.900 -1.069 0.000 0.986 96 G CA 0.401 45.222 45.100 -0.464 0.000 0.643 96 G HN 0.944 nan 8.290 nan 0.000 0.522 97 E N -0.056 119.745 120.200 -0.665 0.000 2.380 97 E HA 0.508 4.857 4.350 -0.002 0.000 0.281 97 E C -0.213 176.350 176.600 -0.062 0.000 0.999 97 E CA -0.033 56.063 56.400 -0.507 0.000 0.800 97 E CB 1.011 30.531 29.700 -0.300 0.000 1.228 97 E HN 0.398 nan 8.360 nan 0.000 0.436 98 S N 0.997 116.760 115.700 0.106 0.000 2.573 98 S HA -0.034 4.434 4.470 -0.002 0.000 0.297 98 S C 1.069 175.673 174.600 0.006 0.000 1.280 98 S CA 0.743 58.991 58.200 0.080 0.000 1.061 98 S CB 0.376 63.607 63.200 0.051 0.000 0.812 98 S HN 0.551 nan 8.310 nan 0.000 0.500 99 S N 3.347 119.044 115.700 -0.005 0.000 2.593 99 S HA 0.298 4.766 4.470 -0.002 0.000 0.217 99 S C 0.849 175.420 174.600 -0.050 0.000 0.966 99 S CA 0.004 58.194 58.200 -0.017 0.000 0.914 99 S CB -0.064 63.143 63.200 0.011 0.000 0.776 99 S HN 0.839 nan 8.310 nan 0.000 0.523 100 G N 1.480 110.230 108.800 -0.083 0.000 3.016 100 G HA2 0.492 4.451 3.960 -0.002 0.000 0.270 100 G HA3 0.492 4.451 3.960 -0.002 0.000 0.270 100 G C 0.280 175.146 174.900 -0.056 0.000 1.352 100 G CA -0.326 44.712 45.100 -0.104 0.000 1.060 100 G HN 0.286 nan 8.290 nan 0.000 0.538 101 E N -1.205 118.966 120.200 -0.049 0.000 2.427 101 E HA 0.049 4.398 4.350 -0.002 0.000 0.196 101 E C 0.158 176.752 176.600 -0.011 0.000 1.028 101 E CA 0.227 56.616 56.400 -0.018 0.000 0.864 101 E CB -0.063 29.639 29.700 0.002 0.000 0.813 101 E HN 0.207 nan 8.360 nan 0.000 0.514 102 L N 1.758 122.965 121.223 -0.026 0.000 2.295 102 L HA 0.452 4.791 4.340 -0.002 0.000 0.285 102 L C -0.142 176.721 176.870 -0.012 0.000 1.035 102 L CA -0.714 54.119 54.840 -0.012 0.000 0.806 102 L CB 1.506 43.560 42.059 -0.008 0.000 1.214 102 L HN -0.069 nan 8.230 nan 0.000 0.426 103 K N 3.227 123.630 120.400 0.005 0.000 2.378 103 K HA 0.399 4.718 4.320 -0.002 0.000 0.252 103 K C 0.526 177.128 176.600 0.004 0.000 0.931 103 K CA -0.780 55.522 56.287 0.025 0.000 0.794 103 K CB 2.861 35.391 32.500 0.049 0.000 1.181 103 K HN 0.490 nan 8.250 nan 0.000 0.425 104 L N 0.904 122.118 121.223 -0.016 0.000 2.083 104 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 104 L C 2.057 178.917 176.870 -0.017 0.000 1.083 104 L CA 1.578 56.392 54.840 -0.043 0.000 0.752 104 L CB -0.320 41.684 42.059 -0.092 0.000 0.899 104 L HN 0.711 nan 8.230 nan 0.000 0.433 105 S N -1.420 114.285 115.700 0.009 0.000 2.607 105 S HA -0.080 4.388 4.470 -0.002 0.000 0.224 105 S C 1.046 175.655 174.600 0.015 0.000 0.969 105 S CA 0.205 58.415 58.200 0.016 0.000 0.927 105 S CB -0.138 63.085 63.200 0.040 0.000 0.772 105 S HN 0.512 nan 8.310 nan 0.000 0.533 106 Q N 1.738 121.546 119.800 0.014 0.000 2.324 106 Q HA 0.368 4.707 4.340 -0.002 0.000 0.373 106 Q C -0.283 175.723 176.000 0.010 0.000 0.909 106 Q CA -0.353 55.458 55.803 0.013 0.000 1.135 106 Q CB -0.150 28.598 28.738 0.017 0.000 1.313 106 Q HN 0.626 nan 8.270 nan 0.000 0.417 107 N N 0.153 118.855 118.700 0.004 0.000 2.708 107 N HA -0.230 4.508 4.740 -0.002 0.000 0.249 107 N C 0.752 176.265 175.510 0.005 0.000 1.097 107 N CA 0.192 53.242 53.050 0.001 0.000 0.710 107 N CB -0.395 38.095 38.487 0.005 0.000 1.032 107 N HN 0.675 nan 8.380 nan 0.000 0.551 108 G N 0.482 109.281 108.800 -0.001 0.000 2.422 108 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 108 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 108 G C 1.342 176.250 174.900 0.014 0.000 1.146 108 G CA 0.902 46.004 45.100 0.005 0.000 0.769 108 G HN 0.339 nan 8.290 nan 0.000 0.547 109 L N 1.061 122.274 121.223 -0.017 0.000 2.017 109 L HA -0.007 4.331 4.340 -0.002 0.000 0.208 109 L C 2.309 179.187 176.870 0.013 0.000 1.073 109 L CA 2.191 57.023 54.840 -0.014 0.000 0.745 109 L CB -0.874 41.156 42.059 -0.049 0.000 0.894 109 L HN 0.277 nan 8.230 nan 0.000 0.432 110 N N -1.072 117.621 118.700 -0.011 0.000 2.120 110 N HA -0.167 4.571 4.740 -0.002 0.000 0.188 110 N C 1.808 177.324 175.510 0.010 0.000 1.024 110 N CA 1.332 54.367 53.050 -0.026 0.000 0.852 110 N CB -0.094 38.378 38.487 -0.024 0.000 1.003 110 N HN 0.333 nan 8.380 nan 0.000 0.424 111 R N -0.346 120.183 120.500 0.049 0.000 2.092 111 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 111 R C 1.877 178.263 176.300 0.143 0.000 1.119 111 R CA 1.080 57.228 56.100 0.078 0.000 0.970 111 R CB -0.460 29.885 30.300 0.075 0.000 0.864 111 R HN 0.355 nan 8.270 nan 0.000 0.440 112 Y N 2.193 122.507 120.300 0.024 0.000 2.145 112 Y HA -0.229 4.320 4.550 -0.003 0.000 0.286 112 Y C 1.860 177.824 175.900 0.105 0.000 1.145 112 Y CA 1.572 59.721 58.100 0.082 0.000 1.148 112 Y CB 0.045 38.525 38.460 0.033 0.000 0.981 112 Y HN -0.120 nan 8.280 nan 0.000 0.507 113 K N -0.297 120.133 120.400 0.050 0.000 2.002 113 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 113 K C 1.723 178.302 176.600 -0.035 0.000 1.048 113 K CA 1.610 57.795 56.287 -0.170 0.000 0.930 113 K CB -0.236 31.901 32.500 -0.606 0.000 0.714 113 K HN 0.334 nan 8.250 nan 0.000 0.438 114 N N 0.770 119.457 118.700 -0.022 0.000 2.333 114 N HA -0.072 4.666 4.740 -0.002 0.000 0.178 114 N C 1.192 176.724 175.510 0.037 0.000 1.018 114 N CA 0.980 54.037 53.050 0.012 0.000 0.882 114 N CB 0.243 38.730 38.487 0.001 0.000 0.984 114 N HN 0.323 nan 8.380 nan 0.000 0.434 115 E N -1.392 118.848 120.200 0.065 0.000 2.460 115 E HA 0.024 4.373 4.350 -0.002 0.000 0.200 115 E C 0.624 177.312 176.600 0.147 0.000 1.011 115 E CA 0.056 56.511 56.400 0.092 0.000 0.912 115 E CB 0.501 30.263 29.700 0.103 0.000 0.953 115 E HN 0.314 nan 8.360 nan 0.000 0.494 116 Y N -0.495 119.793 120.300 -0.020 0.000 2.817 116 Y HA 0.052 4.600 4.550 -0.002 0.000 0.257 116 Y C 1.861 177.727 175.900 -0.058 0.000 1.055 116 Y CA 0.316 58.399 58.100 -0.027 0.000 1.319 116 Y CB 0.019 38.452 38.460 -0.046 0.000 1.481 116 Y HN -0.233 nan 8.280 nan 0.000 0.471 117 V N 1.789 121.563 119.914 -0.233 0.000 2.295 117 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 117 V C 1.886 177.916 176.094 -0.107 0.000 1.049 117 V CA 2.234 64.372 62.300 -0.271 0.000 1.024 117 V CB -0.787 30.945 31.823 -0.151 0.000 0.648 117 V HN 0.440 nan 8.190 nan 0.000 0.447 118 N N 0.324 119.024 118.700 0.000 0.000 2.043 118 N HA -0.118 4.621 4.740 -0.002 0.000 0.193 118 N C -0.441 175.049 175.510 -0.032 0.000 1.037 118 N CA 1.992 55.047 53.050 0.007 0.000 0.851 118 N CB -1.866 36.649 38.487 0.047 0.000 1.027 118 N HN 0.400 nan 8.380 nan 0.000 0.422 119 P HA -0.086 nan 4.420 nan 0.000 0.217 119 P C 1.476 178.719 177.300 -0.095 0.000 1.150 119 P CA 0.770 63.830 63.100 -0.067 0.000 0.832 119 P CB -0.131 31.533 31.700 -0.060 0.000 0.787 120 F N 1.285 121.052 119.950 -0.306 0.000 2.095 120 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 120 F C 2.380 178.000 175.800 -0.300 0.000 1.104 120 F CA 1.634 59.421 58.000 -0.356 0.000 1.232 120 F CB -1.054 37.641 39.000 -0.508 0.000 0.987 120 F HN -0.107 nan 8.300 nan 0.000 0.475 121 A N -0.505 122.336 122.820 0.034 0.000 1.930 121 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 121 A C 2.218 179.751 177.584 -0.084 0.000 1.175 121 A CA 1.591 53.593 52.037 -0.059 0.000 0.627 121 A CB -0.984 17.948 19.000 -0.114 0.000 0.815 121 A HN 0.585 nan 8.150 nan 0.000 0.443 122 Q N -0.046 119.709 119.800 -0.076 0.000 2.061 122 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 122 Q C 1.956 177.901 176.000 -0.093 0.000 0.984 122 Q CA 2.018 57.777 55.803 -0.073 0.000 0.846 122 Q CB -0.164 28.537 28.738 -0.063 0.000 0.902 122 Q HN 0.665 nan 8.270 nan 0.000 0.421 123 K N -0.225 120.093 120.400 -0.137 0.000 2.097 123 K HA -0.145 4.173 4.320 -0.002 0.000 0.206 123 K C 2.063 178.550 176.600 -0.189 0.000 1.049 123 K CA 1.072 57.259 56.287 -0.167 0.000 0.933 123 K CB 0.009 32.355 32.500 -0.255 0.000 0.717 123 K HN 0.157 nan 8.250 nan 0.000 0.442 124 L N 1.272 122.323 121.223 -0.285 0.000 2.109 124 L HA -0.098 4.240 4.340 -0.002 0.000 0.207 124 L C 1.905 178.765 176.870 -0.017 0.000 1.086 124 L CA 1.634 56.217 54.840 -0.428 0.000 0.760 124 L CB -0.206 41.437 42.059 -0.694 0.000 0.910 124 L HN -0.003 nan 8.230 nan 0.000 0.437 125 K N -0.748 119.643 120.400 -0.014 0.000 2.217 125 K HA -0.018 4.301 4.320 -0.002 0.000 0.202 125 K C 2.097 178.730 176.600 0.054 0.000 1.051 125 K CA 0.995 57.338 56.287 0.093 0.000 0.952 125 K CB -0.181 32.325 32.500 0.010 0.000 0.736 125 K HN 0.288 nan 8.250 nan 0.000 0.453 126 A N 1.363 124.185 122.820 0.004 0.000 1.968 126 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 126 A C 1.649 179.227 177.584 -0.011 0.000 1.169 126 A CA 1.236 53.263 52.037 -0.017 0.000 0.638 126 A CB -0.144 18.837 19.000 -0.032 0.000 0.812 126 A HN 0.238 nan 8.150 nan 0.000 0.446 127 A N 0.826 123.677 122.820 0.051 0.000 3.168 127 A HA 0.447 4.766 4.320 -0.002 0.000 0.260 127 A C 1.440 179.028 177.584 0.006 0.000 1.598 127 A CA 0.444 52.531 52.037 0.083 0.000 1.285 127 A CB -0.901 18.242 19.000 0.238 0.000 1.149 127 A HN 0.732 nan 8.150 nan 0.000 0.630 128 S N 0.497 116.050 115.700 -0.246 0.000 2.469 128 S HA -0.159 4.309 4.470 -0.002 0.000 0.238 128 S C 1.178 175.518 174.600 -0.433 0.000 0.998 128 S CA 1.107 58.911 58.200 -0.659 0.000 0.957 128 S CB -0.243 62.717 63.200 -0.399 0.000 0.764 128 S HN 0.750 nan 8.310 nan 0.000 0.514 129 D N 1.021 121.293 120.400 -0.212 0.000 2.347 129 D HA 0.042 4.681 4.640 -0.002 0.000 0.213 129 D C 0.374 176.592 176.300 -0.137 0.000 0.985 129 D CA 0.090 54.005 54.000 -0.142 0.000 0.879 129 D CB -0.202 40.535 40.800 -0.104 0.000 0.919 129 D HN 0.353 nan 8.370 nan 0.000 0.526 130 V N 1.316 121.148 119.914 -0.135 0.000 2.547 130 V HA 0.190 4.308 4.120 -0.002 0.000 0.299 130 V C 0.110 176.016 176.094 -0.313 0.000 1.040 130 V CA -0.915 61.213 62.300 -0.288 0.000 0.913 130 V CB 1.984 33.539 31.823 -0.446 0.000 0.992 130 V HN 0.008 nan 8.190 nan 0.000 0.449 131 Q N 2.937 122.515 119.800 -0.370 0.000 2.243 131 Q HA 0.543 4.882 4.340 -0.002 0.000 0.252 131 Q C -1.350 174.364 176.000 -0.478 0.000 0.909 131 Q CA -0.004 55.666 55.803 -0.221 0.000 0.922 131 Q CB 1.828 30.493 28.738 -0.122 0.000 1.215 131 Q HN 0.589 nan 8.270 nan 0.000 0.427 132 F N 0.202 120.156 119.950 0.006 0.000 2.540 132 F HA 0.571 5.096 4.527 -0.003 0.000 0.317 132 F C -0.052 175.763 175.800 0.024 0.000 1.104 132 F CA -1.021 56.953 58.000 -0.045 0.000 0.913 132 F CB 1.837 40.796 39.000 -0.069 0.000 1.170 132 F HN 0.474 nan 8.300 nan 0.000 0.450 133 A N 2.880 125.793 122.820 0.156 0.000 2.267 133 A HA 0.754 5.073 4.320 -0.002 0.000 0.315 133 A C -1.295 176.499 177.584 0.351 0.000 1.297 133 A CA -0.617 51.594 52.037 0.290 0.000 0.865 133 A CB 0.580 19.782 19.000 0.337 0.000 1.165 133 A HN 0.537 nan 8.150 nan 0.000 0.513 134 V N 4.701 124.837 119.914 0.370 0.000 2.384 134 V HA 0.320 4.438 4.120 -0.002 0.000 0.287 134 V C -0.023 176.264 176.094 0.320 0.000 1.020 134 V CA -0.286 62.197 62.300 0.306 0.000 0.850 134 V CB 1.386 33.287 31.823 0.130 0.000 0.987 134 V HN 0.787 nan 8.190 nan 0.000 0.436 135 I N 5.903 126.662 120.570 0.316 0.000 2.371 135 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 135 I C -0.411 175.745 176.117 0.065 0.000 1.028 135 I CA -0.206 61.185 61.300 0.152 0.000 1.345 135 I CB 1.091 39.068 38.000 -0.038 0.000 1.407 135 I HN 0.392 nan 8.210 nan 0.000 0.501 136 L N 7.109 128.364 121.223 0.053 0.000 2.265 136 L HA 0.294 4.633 4.340 -0.002 0.000 0.289 136 L C 0.083 176.990 176.870 0.062 0.000 1.033 136 L CA -0.644 54.222 54.840 0.043 0.000 0.814 136 L CB 0.560 42.632 42.059 0.022 0.000 1.203 136 L HN 0.538 nan 8.230 nan 0.000 0.423 137 E N 1.737 122.009 120.200 0.119 0.000 2.452 137 E HA -0.179 4.169 4.350 -0.002 0.000 0.155 137 E C -2.263 174.404 176.600 0.112 0.000 1.746 137 E CA 0.031 56.545 56.400 0.189 0.000 0.636 137 E CB -1.065 28.733 29.700 0.163 0.000 1.069 137 E HN 0.381 nan 8.360 nan 0.000 0.335 138 P HA -0.089 nan 4.420 nan 0.000 0.261 138 P C 0.383 177.701 177.300 0.031 0.000 1.173 138 P CA 0.546 63.616 63.100 -0.050 0.000 0.760 138 P CB 0.455 32.030 31.700 -0.208 0.000 0.783 139 D N 0.969 121.345 120.400 -0.040 0.000 3.006 139 D HA -0.267 4.372 4.640 -0.002 0.000 0.208 139 D C 1.289 177.497 176.300 -0.153 0.000 1.116 139 D CA 1.697 55.613 54.000 -0.140 0.000 0.998 139 D CB -1.442 39.377 40.800 0.030 0.000 1.124 139 D HN 0.457 nan 8.370 nan 0.000 0.413 140 A N 0.461 123.251 122.820 -0.051 0.000 1.877 140 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 140 A C 2.443 179.959 177.584 -0.114 0.000 1.186 140 A CA 1.635 53.647 52.037 -0.041 0.000 0.620 140 A CB -0.559 18.440 19.000 -0.002 0.000 0.822 140 A HN 0.391 nan 8.150 nan 0.000 0.443 141 I N -0.217 120.269 120.570 -0.141 0.000 2.286 141 I HA -0.214 3.955 4.170 -0.002 0.000 0.248 141 I C 2.654 178.597 176.117 -0.291 0.000 1.115 141 I CA 0.964 62.164 61.300 -0.166 0.000 1.392 141 I CB -0.616 37.308 38.000 -0.126 0.000 1.065 141 I HN 0.424 nan 8.210 nan 0.000 0.418 142 G N 0.981 109.434 108.800 -0.578 0.000 2.459 142 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 142 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 142 G C 1.459 176.113 174.900 -0.410 0.000 1.183 142 G CA 0.779 45.196 45.100 -1.139 0.000 0.776 142 G HN 0.333 nan 8.290 nan 0.000 0.552 143 N N -0.011 118.590 118.700 -0.164 0.000 2.223 143 N HA -0.038 4.701 4.740 -0.002 0.000 0.185 143 N C 2.285 177.830 175.510 0.059 0.000 1.016 143 N CA 0.965 54.092 53.050 0.129 0.000 0.863 143 N CB -0.178 38.381 38.487 0.120 0.000 0.983 143 N HN 0.323 nan 8.380 nan 0.000 0.429 144 M N 0.061 119.648 119.600 -0.022 0.000 2.156 144 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 144 M C 2.084 178.385 176.300 0.001 0.000 1.067 144 M CA 0.922 56.211 55.300 -0.019 0.000 1.131 144 M CB 0.149 32.724 32.600 -0.043 0.000 1.368 144 M HN -0.117 nan 8.290 nan 0.000 0.416 145 V N -0.413 119.496 119.914 -0.009 0.000 2.379 145 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 145 V C 2.242 178.388 176.094 0.087 0.000 1.044 145 V CA 2.189 64.504 62.300 0.024 0.000 1.036 145 V CB -0.797 31.026 31.823 0.001 0.000 0.664 145 V HN 0.643 nan 8.190 nan 0.000 0.453 146 T N -2.478 112.177 114.554 0.169 0.000 3.054 146 T HA 0.234 4.582 4.350 -0.002 0.000 0.255 146 T C 1.084 175.879 174.700 0.159 0.000 1.035 146 T CA 0.459 62.682 62.100 0.204 0.000 0.941 146 T CB 0.205 69.299 68.868 0.376 0.000 1.026 146 T HN 0.399 nan 8.240 nan 0.000 0.533 147 G N 2.093 110.978 108.800 0.142 0.000 2.508 147 G HA2 0.396 4.354 3.960 -0.002 0.000 0.301 147 G HA3 0.396 4.354 3.960 -0.002 0.000 0.301 147 G C 0.796 175.737 174.900 0.067 0.000 0.965 147 G CA 0.000 45.167 45.100 0.111 0.000 1.339 147 G HN 0.453 nan 8.290 nan 0.000 0.455 148 T N -0.917 113.671 114.554 0.058 0.000 3.069 148 T HA 0.215 4.564 4.350 -0.002 0.000 0.252 148 T C 1.481 176.205 174.700 0.040 0.000 1.053 148 T CA 0.221 62.344 62.100 0.039 0.000 0.964 148 T CB -0.006 68.880 68.868 0.030 0.000 1.005 148 T HN 0.569 nan 8.240 nan 0.000 0.532 149 S N 0.813 116.548 115.700 0.057 0.000 2.584 149 S HA 0.590 5.058 4.470 -0.002 0.000 0.270 149 S C 1.844 176.489 174.600 0.074 0.000 1.346 149 S CA -0.254 57.987 58.200 0.069 0.000 1.018 149 S CB 0.917 64.175 63.200 0.098 0.000 0.899 149 S HN 0.429 nan 8.310 nan 0.000 0.542 150 A N 1.964 124.831 122.820 0.079 0.000 1.908 150 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 150 A C 1.823 179.464 177.584 0.095 0.000 1.181 150 A CA 1.759 53.839 52.037 0.072 0.000 0.627 150 A CB -1.218 17.826 19.000 0.073 0.000 0.818 150 A HN 0.979 nan 8.150 nan 0.000 0.445 151 F N 0.336 120.284 119.950 -0.003 0.000 2.095 151 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 151 F C 2.546 178.342 175.800 -0.005 0.000 1.104 151 F CA 1.719 59.716 58.000 -0.006 0.000 1.232 151 F CB -0.702 38.294 39.000 -0.006 0.000 0.987 151 F HN 0.308 nan 8.300 nan 0.000 0.475 152 c N 0.693 119.297 118.600 0.008 0.000 2.429 152 c HA -0.124 4.444 4.570 -0.002 0.000 0.277 152 c C 2.817 176.840 174.090 -0.112 0.000 1.262 152 c CA 0.953 57.233 56.329 -0.082 0.000 1.733 152 c CB -1.211 41.321 42.510 0.037 0.000 2.010 152 c HN 0.422 nan 8.230 nan 0.000 0.483 153 R N 0.682 121.148 120.500 -0.058 0.000 2.120 153 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 153 R C 1.909 178.157 176.300 -0.087 0.000 1.123 153 R CA 0.978 57.047 56.100 -0.052 0.000 0.975 153 R CB -0.406 29.883 30.300 -0.018 0.000 0.866 153 R HN 0.604 nan 8.270 nan 0.000 0.446 154 N N 0.356 118.980 118.700 -0.126 0.000 2.381 154 N HA -0.077 4.661 4.740 -0.002 0.000 0.182 154 N C 1.261 176.649 175.510 -0.203 0.000 1.025 154 N CA 1.097 54.058 53.050 -0.148 0.000 0.888 154 N CB 0.224 38.616 38.487 -0.160 0.000 0.965 154 N HN 0.213 nan 8.380 nan 0.000 0.438 155 A N 0.488 123.142 122.820 -0.277 0.000 2.169 155 A HA 0.055 4.374 4.320 -0.002 0.000 0.210 155 A C 2.101 179.582 177.584 -0.171 0.000 1.168 155 A CA -0.009 51.863 52.037 -0.274 0.000 0.813 155 A CB -0.042 18.715 19.000 -0.404 0.000 0.861 155 A HN 0.157 nan 8.150 nan 0.000 0.481 156 R N 0.221 120.643 120.500 -0.130 0.000 2.122 156 R HA -0.172 4.166 4.340 -0.002 0.000 0.236 156 R C 2.212 178.468 176.300 -0.074 0.000 1.129 156 R CA 2.233 58.282 56.100 -0.086 0.000 0.925 156 R CB -0.939 29.324 30.300 -0.060 0.000 0.850 156 R HN 0.390 nan 8.270 nan 0.000 0.431 157 G N 0.693 109.453 108.800 -0.067 0.000 2.586 157 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 157 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 157 G C -0.941 173.926 174.900 -0.055 0.000 1.216 157 G CA 1.031 46.099 45.100 -0.052 0.000 0.786 157 G HN 0.403 nan 8.290 nan 0.000 0.583 158 P HA -0.030 nan 4.420 nan 0.000 0.218 158 P C 1.910 179.154 177.300 -0.095 0.000 1.149 158 P CA 1.183 64.236 63.100 -0.078 0.000 0.817 158 P CB -0.022 31.621 31.700 -0.095 0.000 0.785 159 Q N -0.661 119.072 119.800 -0.111 0.000 2.123 159 Q HA -0.159 4.179 4.340 -0.002 0.000 0.199 159 Q C 2.293 178.246 176.000 -0.077 0.000 0.966 159 Q CA 1.137 56.864 55.803 -0.127 0.000 0.845 159 Q CB -0.363 28.297 28.738 -0.130 0.000 0.907 159 Q HN 0.435 nan 8.270 nan 0.000 0.439 160 Q N 0.558 120.328 119.800 -0.050 0.000 2.084 160 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 160 Q C 1.929 177.932 176.000 0.005 0.000 0.978 160 Q CA 1.279 57.070 55.803 -0.020 0.000 0.844 160 Q CB -0.043 28.685 28.738 -0.017 0.000 0.898 160 Q HN 0.386 nan 8.270 nan 0.000 0.426 161 E N 0.527 120.729 120.200 0.002 0.000 2.110 161 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 161 E C 1.902 178.555 176.600 0.088 0.000 0.988 161 E CA 0.933 57.355 56.400 0.036 0.000 0.804 161 E CB -0.050 29.657 29.700 0.013 0.000 0.745 161 E HN 0.339 nan 8.360 nan 0.000 0.458 162 A N 1.119 123.964 122.820 0.041 0.000 1.877 162 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 162 A C 2.171 179.913 177.584 0.264 0.000 1.186 162 A CA 1.422 53.530 52.037 0.117 0.000 0.620 162 A CB -0.600 18.252 19.000 -0.246 0.000 0.822 162 A HN 0.348 nan 8.150 nan 0.000 0.443 163 I N -0.447 120.193 120.570 0.118 0.000 2.252 163 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 163 I C 2.699 178.879 176.117 0.106 0.000 1.102 163 I CA 1.013 62.389 61.300 0.127 0.000 1.385 163 I CB -0.707 37.326 38.000 0.054 0.000 1.064 163 I HN 0.402 nan 8.210 nan 0.000 0.414 164 G N 0.141 108.994 108.800 0.088 0.000 2.442 164 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 164 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 164 G C 1.651 176.592 174.900 0.070 0.000 1.141 164 G CA 0.680 45.815 45.100 0.058 0.000 0.763 164 G HN 0.370 nan 8.290 nan 0.000 0.554 165 Y N 1.921 122.244 120.300 0.038 0.000 2.181 165 Y HA 0.018 4.567 4.550 -0.003 0.000 0.288 165 Y C 2.897 178.796 175.900 -0.002 0.000 1.146 165 Y CA 1.405 59.523 58.100 0.030 0.000 1.164 165 Y CB -0.263 38.239 38.460 0.071 0.000 0.982 165 Y HN 0.247 nan 8.280 nan 0.000 0.515 166 A N 0.261 123.135 122.820 0.090 0.000 1.902 166 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 166 A C 2.251 179.726 177.584 -0.182 0.000 1.181 166 A CA 1.890 53.879 52.037 -0.080 0.000 0.623 166 A CB -1.070 17.958 19.000 0.046 0.000 0.818 166 A HN 0.569 nan 8.150 nan 0.000 0.443 167 I N 0.625 121.123 120.570 -0.120 0.000 2.179 167 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 167 I C 2.929 178.933 176.117 -0.188 0.000 1.088 167 I CA 1.609 62.823 61.300 -0.143 0.000 1.357 167 I CB -0.338 37.605 38.000 -0.096 0.000 1.051 167 I HN 0.517 nan 8.210 nan 0.000 0.409 168 S N 0.363 115.940 115.700 -0.206 0.000 2.400 168 S HA -0.236 4.233 4.470 -0.002 0.000 0.232 168 S C 1.892 176.313 174.600 -0.298 0.000 1.025 168 S CA 1.056 59.115 58.200 -0.234 0.000 0.993 168 S CB -0.357 62.704 63.200 -0.232 0.000 0.808 168 S HN 0.449 nan 8.310 nan 0.000 0.478 169 Q N 0.283 119.837 119.800 -0.409 0.000 2.451 169 Q HA 0.316 4.655 4.340 -0.002 0.000 0.206 169 Q C 0.736 176.579 176.000 -0.262 0.000 0.947 169 Q CA 0.397 55.978 55.803 -0.368 0.000 0.937 169 Q CB 0.066 28.528 28.738 -0.461 0.000 1.025 169 Q HN 0.599 nan 8.270 nan 0.000 0.511 170 L N 1.262 122.334 121.223 -0.251 0.000 3.154 170 L HA 0.206 4.545 4.340 -0.002 0.000 0.266 170 L C -0.265 176.468 176.870 -0.228 0.000 1.300 170 L CA -0.169 54.528 54.840 -0.239 0.000 1.028 170 L CB 0.598 42.502 42.059 -0.258 0.000 1.412 170 L HN -0.198 nan 8.230 nan 0.000 0.564 171 Q N 1.855 121.537 119.800 -0.196 0.000 2.322 171 Q HA 0.706 5.044 4.340 -0.002 0.000 0.256 171 Q C -0.289 175.611 176.000 -0.167 0.000 0.960 171 Q CA 0.006 55.703 55.803 -0.176 0.000 0.934 171 Q CB 2.310 30.965 28.738 -0.139 0.000 1.200 171 Q HN 0.351 nan 8.270 nan 0.000 0.435 172 A N 1.220 123.917 122.820 -0.204 0.000 2.605 172 A HA 0.409 4.728 4.320 -0.002 0.000 0.294 172 A C 0.532 178.011 177.584 -0.175 0.000 1.062 172 A CA -0.118 51.825 52.037 -0.156 0.000 0.682 172 A CB 0.679 19.563 19.000 -0.193 0.000 1.278 172 A HN 0.616 nan 8.150 nan 0.000 0.410 173 S N 0.421 116.105 115.700 -0.027 0.000 2.474 173 S HA -0.146 4.322 4.470 -0.002 0.000 0.235 173 S C 1.090 175.655 174.600 -0.058 0.000 0.997 173 S CA 1.662 59.844 58.200 -0.029 0.000 0.949 173 S CB -0.567 62.658 63.200 0.041 0.000 0.766 173 S HN 1.154 nan 8.310 nan 0.000 0.517 174 H N -0.043 118.932 119.070 -0.158 0.000 2.586 174 H HA 0.486 5.040 4.556 -0.002 0.000 0.273 174 H C 0.054 175.251 175.328 -0.218 0.000 0.997 174 H CA -0.719 55.263 56.048 -0.110 0.000 1.177 174 H CB -0.308 29.463 29.762 0.014 0.000 1.471 174 H HN 0.415 nan 8.280 nan 0.000 0.538 175 I N 3.127 123.223 120.570 -0.789 0.000 2.389 175 I HA 0.192 4.360 4.170 -0.002 0.000 0.288 175 I C -0.516 175.164 176.117 -0.730 0.000 0.999 175 I CA -0.656 60.281 61.300 -0.604 0.000 1.129 175 I CB 1.318 39.011 38.000 -0.512 0.000 1.288 175 I HN 0.137 nan 8.210 nan 0.000 0.444 176 H N 7.438 126.460 119.070 -0.080 0.000 2.638 176 H HA 0.448 5.002 4.556 -0.003 0.000 0.317 176 H C -0.662 174.578 175.328 -0.146 0.000 1.006 176 H CA -0.595 55.373 56.048 -0.133 0.000 1.222 176 H CB 1.620 31.339 29.762 -0.070 0.000 1.419 176 H HN 0.366 nan 8.280 nan 0.000 0.489 177 L N 3.955 125.045 121.223 -0.220 0.000 2.292 177 L HA 0.284 4.622 4.340 -0.002 0.000 0.284 177 L C -0.668 175.968 176.870 -0.391 0.000 1.065 177 L CA -0.629 54.094 54.840 -0.195 0.000 0.806 177 L CB 0.557 42.500 42.059 -0.194 0.000 1.175 177 L HN 0.474 nan 8.230 nan 0.000 0.431 178 Y N 3.485 123.763 120.300 -0.037 0.000 2.338 178 Y HA 0.336 4.885 4.550 -0.002 0.000 0.328 178 Y C -0.227 175.624 175.900 -0.082 0.000 0.965 178 Y CA -0.737 57.306 58.100 -0.094 0.000 1.208 178 Y CB 1.780 40.245 38.460 0.008 0.000 1.132 178 Y HN 0.364 nan 8.280 nan 0.000 0.469 179 L N 3.995 125.209 121.223 -0.014 0.000 2.313 179 L HA 0.298 4.637 4.340 -0.002 0.000 0.282 179 L C -0.102 176.854 176.870 0.143 0.000 1.092 179 L CA -0.126 54.754 54.840 0.066 0.000 0.831 179 L CB 0.486 42.588 42.059 0.072 0.000 1.159 179 L HN 0.601 nan 8.230 nan 0.000 0.442 180 D N 2.860 123.306 120.400 0.076 0.000 2.425 180 D HA 0.247 4.885 4.640 -0.002 0.000 0.247 180 D C 0.247 176.568 176.300 0.035 0.000 1.147 180 D CA 0.217 54.246 54.000 0.050 0.000 0.879 180 D CB 0.864 41.662 40.800 -0.002 0.000 1.179 180 D HN 0.406 nan 8.370 nan 0.000 0.456 181 V N 1.983 121.930 119.914 0.056 0.000 2.759 181 V HA 0.713 4.832 4.120 -0.002 0.000 0.342 181 V C 0.878 177.014 176.094 0.071 0.000 1.228 181 V CA 0.145 62.459 62.300 0.022 0.000 1.302 181 V CB -0.723 31.090 31.823 -0.018 0.000 1.496 181 V HN 0.872 nan 8.190 nan 0.000 0.628 182 A N 2.373 125.169 122.820 -0.039 0.000 5.295 182 A HA -0.285 4.034 4.320 -0.002 0.000 0.313 182 A C 0.449 178.076 177.584 0.072 0.000 1.912 182 A CA 2.165 54.161 52.037 -0.068 0.000 0.714 182 A CB -1.942 16.820 19.000 -0.396 0.000 1.319 182 A HN 2.169 nan 8.150 nan 0.000 0.375 183 N N -2.493 116.197 118.700 -0.017 0.000 2.853 183 N HA 0.561 5.300 4.740 -0.002 0.000 0.258 183 N C 0.734 175.824 175.510 -0.700 0.000 1.444 183 N CA 0.481 53.441 53.050 -0.150 0.000 0.837 183 N CB 0.782 39.260 38.487 -0.015 0.000 1.489 183 N HN 1.277 nan 8.380 nan 0.000 0.529 184 G N -1.095 107.168 108.800 -0.896 0.000 2.448 184 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.219 184 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.219 184 G C 1.113 175.337 174.900 -1.126 0.000 1.127 184 G CA 0.726 45.100 45.100 -1.209 0.000 0.766 184 G HN 0.714 nan 8.290 nan 0.000 0.552 185 G N -0.606 107.331 108.800 -1.438 0.000 2.443 185 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.219 185 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.219 185 G C 1.490 175.929 174.900 -0.767 0.000 1.131 185 G CA 0.812 44.523 45.100 -2.315 0.000 0.775 185 G HN 0.363 nan 8.290 nan 0.000 0.547 186 W N 0.401 121.347 121.300 -0.591 0.000 2.560 186 W HA 0.313 4.972 4.660 -0.002 0.000 0.303 186 W C 1.585 178.071 176.519 -0.054 0.000 1.151 186 W CA 0.653 57.877 57.345 -0.201 0.000 1.426 186 W CB -0.267 29.089 29.460 -0.174 0.000 1.135 186 W HN 0.086 nan 8.180 nan 0.000 0.522 187 L N 0.049 121.329 121.223 0.096 0.000 2.906 187 L HA 0.327 4.665 4.340 -0.002 0.000 0.255 187 L C 2.006 178.939 176.870 0.104 0.000 1.166 187 L CA 0.475 55.385 54.840 0.117 0.000 0.977 187 L CB -0.296 41.801 42.059 0.063 0.000 1.313 187 L HN -0.021 nan 8.230 nan 0.000 0.549 188 G N -0.651 108.013 108.800 -0.227 0.000 2.777 188 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.211 188 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.211 188 G C 0.201 175.027 174.900 -0.124 0.000 1.149 188 G CA -0.403 44.601 45.100 -0.159 0.000 0.785 188 G HN 0.130 nan 8.290 nan 0.000 0.536 189 W N -0.126 121.198 121.300 0.041 0.000 2.160 189 W HA 0.391 5.049 4.660 -0.003 0.000 0.352 189 W C 1.633 178.200 176.519 0.080 0.000 1.288 189 W CA -0.228 57.162 57.345 0.074 0.000 1.279 189 W CB 0.786 30.280 29.460 0.057 0.000 1.181 189 W HN 0.083 nan 8.180 nan 0.000 0.593 190 A N 1.502 124.533 122.820 0.352 0.000 1.873 190 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 190 A C 1.757 179.449 177.584 0.180 0.000 1.193 190 A CA 2.192 54.357 52.037 0.214 0.000 0.629 190 A CB -1.018 18.095 19.000 0.190 0.000 0.826 190 A HN 0.754 nan 8.150 nan 0.000 0.447 191 D N -1.387 119.124 120.400 0.185 0.000 2.378 191 D HA -0.067 4.572 4.640 -0.002 0.000 0.227 191 D C 1.169 177.550 176.300 0.135 0.000 1.012 191 D CA 0.752 54.827 54.000 0.126 0.000 0.905 191 D CB -0.067 40.783 40.800 0.084 0.000 0.895 191 D HN 0.338 nan 8.370 nan 0.000 0.532 192 K N -0.196 120.318 120.400 0.190 0.000 2.391 192 K HA 0.228 4.546 4.320 -0.002 0.000 0.197 192 K C 2.150 178.830 176.600 0.134 0.000 1.087 192 K CA -0.092 56.300 56.287 0.175 0.000 1.012 192 K CB 0.439 33.096 32.500 0.260 0.000 0.925 192 K HN 0.219 nan 8.250 nan 0.000 0.547 193 L N 1.226 122.526 121.223 0.129 0.000 2.046 193 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 193 L C 2.190 179.084 176.870 0.040 0.000 1.077 193 L CA 1.288 56.180 54.840 0.087 0.000 0.747 193 L CB -0.261 41.845 42.059 0.078 0.000 0.896 193 L HN 0.066 nan 8.230 nan 0.000 0.432 194 E N -0.176 120.051 120.200 0.045 0.000 2.072 194 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 194 E C -0.162 176.449 176.600 0.019 0.000 0.982 194 E CA 1.010 57.425 56.400 0.026 0.000 0.803 194 E CB -1.348 28.369 29.700 0.030 0.000 0.755 194 E HN 0.385 nan 8.360 nan 0.000 0.453 195 P HA -0.084 nan 4.420 nan 0.000 0.218 195 P C 1.342 178.644 177.300 0.003 0.000 1.148 195 P CA 1.533 64.646 63.100 0.022 0.000 0.822 195 P CB -0.081 31.642 31.700 0.038 0.000 0.784 196 T N -0.691 113.862 114.554 -0.001 0.000 2.777 196 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 196 T C 1.916 176.574 174.700 -0.070 0.000 1.040 196 T CA 1.552 63.627 62.100 -0.042 0.000 1.141 196 T CB -0.895 67.952 68.868 -0.036 0.000 0.868 196 T HN 0.045 nan 8.240 nan 0.000 0.444 197 A N 1.186 123.969 122.820 -0.061 0.000 1.972 197 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 197 A C 2.264 179.835 177.584 -0.021 0.000 1.169 197 A CA 1.778 53.779 52.037 -0.059 0.000 0.635 197 A CB -0.644 18.334 19.000 -0.038 0.000 0.810 197 A HN 0.415 nan 8.150 nan 0.000 0.446 198 Q N -0.134 119.659 119.800 -0.011 0.000 2.079 198 Q HA -0.175 4.163 4.340 -0.002 0.000 0.200 198 Q C 1.891 177.889 176.000 -0.003 0.000 0.974 198 Q CA 2.091 57.894 55.803 -0.001 0.000 0.840 198 Q CB -0.299 28.441 28.738 0.003 0.000 0.898 198 Q HN 0.551 nan 8.270 nan 0.000 0.430 199 E N -0.724 119.469 120.200 -0.012 0.000 2.051 199 E HA -0.113 4.235 4.350 -0.002 0.000 0.192 199 E C 1.892 178.491 176.600 -0.002 0.000 0.991 199 E CA 1.329 57.721 56.400 -0.014 0.000 0.799 199 E CB -0.382 29.300 29.700 -0.030 0.000 0.748 199 E HN 0.261 nan 8.360 nan 0.000 0.449 200 V N 0.705 120.620 119.914 0.002 0.000 2.343 200 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 200 V C 2.329 178.451 176.094 0.046 0.000 1.051 200 V CA 1.840 64.168 62.300 0.047 0.000 1.036 200 V CB -0.978 30.895 31.823 0.083 0.000 0.654 200 V HN 0.382 nan 8.190 nan 0.000 0.451 201 A N -0.243 122.596 122.820 0.031 0.000 1.877 201 A HA -0.236 4.082 4.320 -0.002 0.000 0.216 201 A C 2.411 180.005 177.584 0.017 0.000 1.186 201 A CA 2.570 54.623 52.037 0.027 0.000 0.620 201 A CB -1.047 17.966 19.000 0.021 0.000 0.822 201 A HN 0.497 nan 8.150 nan 0.000 0.443 202 T N 0.330 114.891 114.554 0.012 0.000 2.684 202 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 202 T C 1.792 176.497 174.700 0.008 0.000 1.036 202 T CA 1.618 63.722 62.100 0.007 0.000 1.148 202 T CB -0.430 68.439 68.868 0.002 0.000 0.863 202 T HN 0.417 nan 8.240 nan 0.000 0.436 203 I N 0.584 121.160 120.570 0.011 0.000 2.226 203 I HA -0.134 4.035 4.170 -0.002 0.000 0.245 203 I C 2.235 178.358 176.117 0.011 0.000 1.100 203 I CA 1.150 62.458 61.300 0.013 0.000 1.374 203 I CB -0.322 37.688 38.000 0.017 0.000 1.057 203 I HN 0.202 nan 8.210 nan 0.000 0.413 204 L N -0.135 121.095 121.223 0.011 0.000 2.093 204 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 204 L C 2.631 179.499 176.870 -0.003 0.000 1.085 204 L CA 1.300 56.140 54.840 -0.000 0.000 0.755 204 L CB -0.549 41.513 42.059 0.004 0.000 0.904 204 L HN 0.320 nan 8.230 nan 0.000 0.435 205 Q N 0.140 119.942 119.800 0.003 0.000 2.096 205 Q HA -0.234 4.104 4.340 -0.002 0.000 0.204 205 Q C 2.141 178.142 176.000 0.002 0.000 0.982 205 Q CA 1.500 57.304 55.803 0.001 0.000 0.850 205 Q CB -0.119 28.622 28.738 0.004 0.000 0.901 205 Q HN 0.479 nan 8.270 nan 0.000 0.422 206 K N 0.312 120.717 120.400 0.007 0.000 2.211 206 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 206 K C 2.004 178.612 176.600 0.015 0.000 1.050 206 K CA 1.039 57.334 56.287 0.014 0.000 0.945 206 K CB -0.093 32.420 32.500 0.021 0.000 0.732 206 K HN 0.135 nan 8.250 nan 0.000 0.451 207 A N 1.398 124.218 122.820 0.001 0.000 2.066 207 A HA 0.165 4.484 4.320 -0.002 0.000 0.218 207 A C 0.997 178.564 177.584 -0.029 0.000 1.157 207 A CA 1.199 53.224 52.037 -0.019 0.000 0.670 207 A CB -0.167 18.809 19.000 -0.040 0.000 0.804 207 A HN 0.428 nan 8.150 nan 0.000 0.453 208 G N -1.819 106.970 108.800 -0.019 0.000 2.371 208 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.663 208 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.663 208 G C 0.078 174.965 174.900 -0.022 0.000 1.311 208 G CA -0.062 45.026 45.100 -0.020 0.000 0.985 208 G HN 0.188 nan 8.290 nan 0.000 0.566 209 N N 0.203 118.891 118.700 -0.020 0.000 2.135 209 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 209 N C 2.038 177.532 175.510 -0.026 0.000 1.027 209 N CA 1.051 54.090 53.050 -0.019 0.000 0.849 209 N CB -0.072 38.407 38.487 -0.015 0.000 1.002 209 N HN 0.640 nan 8.380 nan 0.000 0.425 210 N N 1.768 120.448 118.700 -0.032 0.000 2.467 210 N HA -0.015 4.723 4.740 -0.002 0.000 0.184 210 N C -0.017 175.462 175.510 -0.052 0.000 1.106 210 N CA -0.007 53.020 53.050 -0.039 0.000 0.892 210 N CB 0.128 38.592 38.487 -0.038 0.000 0.969 210 N HN -0.017 nan 8.380 nan 0.000 0.454 211 A N 1.587 124.373 122.820 -0.057 0.000 2.511 211 A HA 0.277 4.596 4.320 -0.002 0.000 0.242 211 A C 0.328 177.866 177.584 -0.077 0.000 1.069 211 A CA -0.060 51.933 52.037 -0.074 0.000 0.763 211 A CB 0.261 19.219 19.000 -0.071 0.000 1.001 211 A HN 0.488 nan 8.150 nan 0.000 0.498 212 K N 2.150 122.490 120.400 -0.100 0.000 2.480 212 K HA 0.750 5.069 4.320 -0.002 0.000 0.258 212 K C -0.896 175.613 176.600 -0.152 0.000 0.990 212 K CA -0.445 55.776 56.287 -0.111 0.000 0.857 212 K CB 1.508 33.946 32.500 -0.103 0.000 1.384 212 K HN 0.855 nan 8.250 nan 0.000 0.446 213 I N -2.480 117.978 120.570 -0.187 0.000 2.892 213 I HA 0.500 4.668 4.170 -0.002 0.000 0.306 213 I C 0.749 176.666 176.117 -0.333 0.000 1.078 213 I CA -1.137 60.000 61.300 -0.272 0.000 1.032 213 I CB 2.415 40.228 38.000 -0.311 0.000 1.229 213 I HN 0.612 nan 8.210 nan 0.000 0.435 214 R N 3.018 123.244 120.500 -0.457 0.000 2.119 214 R HA 0.428 4.767 4.340 -0.002 0.000 0.222 214 R C 0.609 176.593 176.300 -0.527 0.000 1.088 214 R CA 1.569 57.391 56.100 -0.463 0.000 0.984 214 R CB -0.255 29.683 30.300 -0.604 0.000 0.884 214 R HN 1.108 nan 8.270 nan 0.000 0.447 215 G N -2.587 105.745 108.800 -0.780 0.000 2.564 215 G HA2 0.196 4.154 3.960 -0.002 0.000 0.139 215 G HA3 0.196 4.154 3.960 -0.002 0.000 0.139 215 G C -1.355 172.816 174.900 -1.214 0.000 1.147 215 G CA -0.521 43.925 45.100 -1.090 0.000 1.031 215 G HN 0.033 nan 8.290 nan 0.000 0.482 216 F N 0.770 120.599 119.950 -0.200 0.000 2.620 216 F HA 0.811 5.336 4.527 -0.003 0.000 0.320 216 F C 0.578 176.232 175.800 -0.244 0.000 1.069 216 F CA -0.400 57.377 58.000 -0.373 0.000 0.953 216 F CB 2.372 40.794 39.000 -0.963 0.000 1.322 216 F HN 0.655 nan 8.300 nan 0.000 0.479 217 S N -0.247 115.486 115.700 0.054 0.000 2.600 217 S HA 0.876 5.344 4.470 -0.002 0.000 0.300 217 S C -0.843 173.867 174.600 0.184 0.000 1.087 217 S CA -0.670 57.570 58.200 0.067 0.000 0.965 217 S CB 1.927 65.116 63.200 -0.017 0.000 1.089 217 S HN 0.759 nan 8.310 nan 0.000 0.496 218 S N 0.232 116.091 115.700 0.264 0.000 2.596 218 S HA 0.616 5.084 4.470 -0.002 0.000 0.270 218 S C -0.294 174.433 174.600 0.213 0.000 1.155 218 S CA -0.280 58.116 58.200 0.327 0.000 0.827 218 S CB 1.057 64.628 63.200 0.619 0.000 1.130 218 S HN 1.219 nan 8.310 nan 0.000 0.467 219 N N 0.283 119.091 118.700 0.179 0.000 2.828 219 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 219 N C -0.484 175.065 175.510 0.065 0.000 1.044 219 N CA 1.094 54.221 53.050 0.127 0.000 0.851 219 N CB -1.500 37.078 38.487 0.152 0.000 1.136 219 N HN 0.439 nan 8.380 nan 0.000 0.572 220 V N 0.847 120.792 119.914 0.053 0.000 2.529 220 V HA 0.113 4.231 4.120 -0.002 0.000 0.292 220 V C 1.332 177.461 176.094 0.058 0.000 1.028 220 V CA 0.970 63.291 62.300 0.035 0.000 1.074 220 V CB 0.923 32.744 31.823 -0.004 0.000 0.958 220 V HN 0.473 nan 8.190 nan 0.000 0.481 221 S N 2.188 117.900 115.700 0.020 0.000 3.127 221 S HA -0.197 4.271 4.470 -0.002 0.000 0.281 221 S C 0.538 174.996 174.600 -0.237 0.000 1.293 221 S CA 1.368 59.522 58.200 -0.076 0.000 1.156 221 S CB -1.384 61.819 63.200 0.004 0.000 1.389 221 S HN 0.884 nan 8.310 nan 0.000 0.672 222 N N -0.697 117.883 118.700 -0.199 0.000 2.725 222 N HA 0.577 5.316 4.740 -0.002 0.000 0.312 222 N C -0.120 175.153 175.510 -0.396 0.000 1.295 222 N CA -0.332 52.597 53.050 -0.201 0.000 0.914 222 N CB 0.628 39.181 38.487 0.111 0.000 1.177 222 N HN 0.200 nan 8.380 nan 0.000 0.601 223 Y N -0.980 119.425 120.300 0.175 0.000 2.672 223 Y HA 0.337 4.886 4.550 -0.002 0.000 0.252 223 Y C -0.256 175.749 175.900 0.175 0.000 1.132 223 Y CA -0.751 57.441 58.100 0.153 0.000 1.228 223 Y CB 0.050 38.599 38.460 0.149 0.000 1.310 223 Y HN 0.212 nan 8.280 nan 0.000 0.549 224 N N 3.846 122.746 118.700 0.333 0.000 2.479 224 N HA 0.100 4.838 4.740 -0.002 0.000 0.257 224 N C -2.674 172.970 175.510 0.224 0.000 1.232 224 N CA -1.388 51.846 53.050 0.306 0.000 0.920 224 N CB 0.270 38.967 38.487 0.350 0.000 1.105 224 N HN 0.043 nan 8.380 nan 0.000 0.444 225 P HA 0.020 nan 4.420 nan 0.000 0.278 225 P C 0.399 177.805 177.300 0.177 0.000 1.238 225 P CA -0.237 62.959 63.100 0.160 0.000 0.794 225 P CB 0.726 32.481 31.700 0.091 0.000 0.955 226 Y N 2.561 122.916 120.300 0.090 0.000 2.089 226 Y HA -0.049 4.499 4.550 -0.003 0.000 0.282 226 Y C 0.883 176.815 175.900 0.054 0.000 1.139 226 Y CA 1.762 59.906 58.100 0.075 0.000 1.123 226 Y CB -0.038 38.465 38.460 0.070 0.000 0.980 226 Y HN 0.380 nan 8.280 nan 0.000 0.493 227 S N -0.172 115.506 115.700 -0.037 0.000 2.677 227 S HA 0.505 4.974 4.470 -0.002 0.000 0.283 227 S C -1.146 173.436 174.600 -0.029 0.000 1.159 227 S CA -0.234 57.874 58.200 -0.154 0.000 1.001 227 S CB 1.123 64.226 63.200 -0.161 0.000 1.032 227 S HN 0.406 nan 8.310 nan 0.000 0.487 228 T N 1.681 116.202 114.554 -0.057 0.000 2.932 228 T HA 0.472 4.820 4.350 -0.002 0.000 0.318 228 T C 0.608 175.273 174.700 -0.058 0.000 1.265 228 T CA -0.066 62.010 62.100 -0.040 0.000 1.036 228 T CB 1.284 70.132 68.868 -0.034 0.000 1.209 228 T HN 0.656 nan 8.240 nan 0.000 0.484 229 S N 2.453 118.124 115.700 -0.048 0.000 2.575 229 S HA 0.184 4.652 4.470 -0.002 0.000 0.215 229 S C 0.450 175.012 174.600 -0.062 0.000 0.966 229 S CA -0.358 57.811 58.200 -0.051 0.000 0.911 229 S CB -0.181 62.997 63.200 -0.038 0.000 0.780 229 S HN 0.716 nan 8.310 nan 0.000 0.514 230 N N 2.839 121.495 118.700 -0.073 0.000 2.757 230 N HA 0.289 5.027 4.740 -0.002 0.000 0.296 230 N C -3.094 172.337 175.510 -0.131 0.000 1.874 230 N CA -0.826 52.169 53.050 -0.092 0.000 0.885 230 N CB 0.896 39.337 38.487 -0.077 0.000 1.242 230 N HN 0.337 nan 8.380 nan 0.000 0.488 231 P HA 0.316 nan 4.420 nan 0.000 0.274 231 P C -2.550 174.548 177.300 -0.338 0.000 1.231 231 P CA -0.912 62.041 63.100 -0.245 0.000 0.790 231 P CB -0.035 31.512 31.700 -0.255 0.000 0.951 232 P HA 0.037 nan 4.420 nan 0.000 0.266 232 P C -1.729 175.171 177.300 -0.666 0.000 1.193 232 P CA -0.735 61.944 63.100 -0.701 0.000 0.770 232 P CB -0.695 30.200 31.700 -1.341 0.000 0.836 233 P HA -0.210 nan 4.420 nan 0.000 0.217 233 P C 1.126 178.328 177.300 -0.164 0.000 1.148 233 P CA 1.549 64.504 63.100 -0.242 0.000 0.828 233 P CB -0.603 31.023 31.700 -0.124 0.000 0.783 234 Y N -0.421 119.806 120.300 -0.122 0.000 2.574 234 Y HA -0.004 4.544 4.550 -0.003 0.000 0.294 234 Y C 1.641 177.501 175.900 -0.067 0.000 1.142 234 Y CA 1.007 59.078 58.100 -0.049 0.000 1.314 234 Y CB -2.401 36.041 38.460 -0.029 0.000 0.991 234 Y HN -0.004 nan 8.280 nan 0.000 0.555 235 T N -3.213 111.193 114.554 -0.247 0.000 3.129 235 T HA 0.161 4.510 4.350 -0.002 0.000 0.251 235 T C 0.634 175.317 174.700 -0.028 0.000 1.117 235 T CA 0.053 61.955 62.100 -0.331 0.000 1.034 235 T CB -0.605 67.854 68.868 -0.682 0.000 0.968 235 T HN 0.197 nan 8.240 nan 0.000 0.526 236 S N 1.049 116.778 115.700 0.049 0.000 2.537 236 S HA 0.447 4.915 4.470 -0.002 0.000 0.286 236 S C 1.550 176.288 174.600 0.230 0.000 1.299 236 S CA 0.666 58.922 58.200 0.093 0.000 1.067 236 S CB -0.088 63.153 63.200 0.069 0.000 0.864 236 S HN 1.004 nan 8.310 nan 0.000 0.494 237 G N 2.684 111.600 108.800 0.194 0.000 2.195 237 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.246 237 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.246 237 G C 0.212 175.326 174.900 0.356 0.000 0.984 237 G CA 0.274 45.536 45.100 0.270 0.000 0.633 237 G HN 0.958 nan 8.290 nan 0.000 0.525 238 S N 1.191 117.033 115.700 0.236 0.000 2.508 238 S HA 0.672 5.141 4.470 -0.002 0.000 0.284 238 S C -0.527 174.088 174.600 0.024 0.000 1.192 238 S CA -0.707 57.513 58.200 0.033 0.000 1.070 238 S CB 1.907 64.867 63.200 -0.399 0.000 1.004 238 S HN 0.097 nan 8.310 nan 0.000 0.493 239 P HA 0.143 nan 4.420 nan 0.000 0.241 239 P C -0.144 177.163 177.300 0.012 0.000 1.191 239 P CA 0.145 63.266 63.100 0.034 0.000 0.771 239 P CB 0.154 31.889 31.700 0.058 0.000 0.929 240 S N 1.433 117.126 115.700 -0.010 0.000 2.272 240 S HA 0.237 4.706 4.470 -0.002 0.000 0.207 240 S C -1.799 172.843 174.600 0.070 0.000 1.336 240 S CA -0.770 57.446 58.200 0.027 0.000 1.259 240 S CB 0.754 63.975 63.200 0.035 0.000 1.130 240 S HN 0.225 nan 8.310 nan 0.000 0.444 241 P HA 0.083 nan 4.420 nan 0.000 0.245 241 P C -0.368 176.924 177.300 -0.014 0.000 1.212 241 P CA 0.635 63.724 63.100 -0.019 0.000 0.774 241 P CB -0.083 31.549 31.700 -0.112 0.000 0.999 242 D N -2.491 117.921 120.400 0.019 0.000 2.596 242 D HA 0.122 4.761 4.640 -0.002 0.000 0.262 242 D C 0.779 177.098 176.300 0.032 0.000 1.210 242 D CA -0.784 53.225 54.000 0.015 0.000 0.873 242 D CB 0.518 41.281 40.800 -0.062 0.000 1.408 242 D HN -0.359 nan 8.370 nan 0.000 0.441 243 E N 0.035 120.264 120.200 0.048 0.000 2.150 243 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 243 E C 1.529 178.092 176.600 -0.062 0.000 0.985 243 E CA 0.924 57.386 56.400 0.102 0.000 0.814 243 E CB -0.140 29.693 29.700 0.222 0.000 0.752 243 E HN 0.478 nan 8.360 nan 0.000 0.466 244 S N 0.716 116.207 115.700 -0.348 0.000 2.368 244 S HA -0.138 4.330 4.470 -0.002 0.000 0.225 244 S C 1.957 176.406 174.600 -0.252 0.000 1.030 244 S CA 1.023 58.932 58.200 -0.484 0.000 0.999 244 S CB 0.058 62.743 63.200 -0.858 0.000 0.844 244 S HN 0.167 nan 8.310 nan 0.000 0.459 245 R N -1.165 119.233 120.500 -0.170 0.000 2.148 245 R HA 0.001 4.340 4.340 -0.002 0.000 0.223 245 R C 2.187 178.449 176.300 -0.064 0.000 1.088 245 R CA 1.237 57.276 56.100 -0.101 0.000 0.985 245 R CB -0.448 29.814 30.300 -0.063 0.000 0.880 245 R HN 0.548 nan 8.270 nan 0.000 0.451 246 Y N 1.442 121.631 120.300 -0.185 0.000 2.145 246 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 246 Y C 2.196 177.869 175.900 -0.378 0.000 1.145 246 Y CA 1.062 59.040 58.100 -0.204 0.000 1.148 246 Y CB -0.587 37.786 38.460 -0.144 0.000 0.981 246 Y HN 0.020 nan 8.280 nan 0.000 0.507 247 A N -0.685 121.691 122.820 -0.739 0.000 1.883 247 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 247 A C 2.285 179.484 177.584 -0.641 0.000 1.186 247 A CA 2.506 53.713 52.037 -1.384 0.000 0.624 247 A CB -1.406 16.938 19.000 -1.094 0.000 0.822 247 A HN 0.500 nan 8.150 nan 0.000 0.444 248 T N 0.546 114.908 114.554 -0.319 0.000 2.788 248 T HA -0.123 4.225 4.350 -0.002 0.000 0.268 248 T C 1.822 176.453 174.700 -0.115 0.000 1.044 248 T CA 1.478 63.491 62.100 -0.145 0.000 1.139 248 T CB -0.386 68.427 68.868 -0.091 0.000 0.867 248 T HN 0.501 nan 8.240 nan 0.000 0.454 249 N N 1.115 119.730 118.700 -0.141 0.000 2.135 249 N HA 0.032 4.770 4.740 -0.002 0.000 0.186 249 N C 1.833 177.286 175.510 -0.095 0.000 1.027 249 N CA 0.760 53.763 53.050 -0.079 0.000 0.849 249 N CB -0.321 38.149 38.487 -0.028 0.000 1.002 249 N HN 0.256 nan 8.380 nan 0.000 0.425 250 I N 1.362 121.804 120.570 -0.214 0.000 2.202 250 I HA -0.131 4.037 4.170 -0.002 0.000 0.242 250 I C 2.236 178.340 176.117 -0.022 0.000 1.091 250 I CA 0.686 61.887 61.300 -0.165 0.000 1.368 250 I CB -1.341 36.515 38.000 -0.240 0.000 1.058 250 I HN 0.007 nan 8.210 nan 0.000 0.410 251 A N 1.112 123.970 122.820 0.064 0.000 1.940 251 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 251 A C 2.039 179.673 177.584 0.083 0.000 1.176 251 A CA 1.857 53.990 52.037 0.160 0.000 0.631 251 A CB -0.662 18.445 19.000 0.180 0.000 0.814 251 A HN 0.425 nan 8.150 nan 0.000 0.446 252 N N 0.396 119.116 118.700 0.032 0.000 2.188 252 N HA -0.045 4.694 4.740 -0.002 0.000 0.184 252 N C 1.846 177.372 175.510 0.026 0.000 1.018 252 N CA 1.528 54.594 53.050 0.027 0.000 0.858 252 N CB -0.584 37.910 38.487 0.012 0.000 0.989 252 N HN 0.461 nan 8.380 nan 0.000 0.426 253 A N 1.149 123.977 122.820 0.013 0.000 1.898 253 A HA -0.073 4.245 4.320 -0.002 0.000 0.216 253 A C 2.161 179.757 177.584 0.019 0.000 1.181 253 A CA 1.181 53.223 52.037 0.009 0.000 0.620 253 A CB -0.325 18.670 19.000 -0.008 0.000 0.819 253 A HN 0.091 nan 8.150 nan 0.000 0.442 254 M N -0.790 118.829 119.600 0.032 0.000 2.117 254 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 254 M C 2.246 178.590 176.300 0.074 0.000 1.065 254 M CA 1.842 57.183 55.300 0.069 0.000 1.114 254 M CB -1.199 31.491 32.600 0.150 0.000 1.361 254 M HN 0.602 nan 8.290 nan 0.000 0.408 255 R N 0.290 120.833 120.500 0.072 0.000 2.091 255 R HA -0.189 4.149 4.340 -0.002 0.000 0.238 255 R C 2.042 178.368 176.300 0.044 0.000 1.136 255 R CA 1.446 57.582 56.100 0.060 0.000 0.959 255 R CB -0.017 30.318 30.300 0.058 0.000 0.856 255 R HN 0.293 nan 8.270 nan 0.000 0.437 256 Q N 0.252 120.074 119.800 0.037 0.000 2.364 256 Q HA -0.080 4.258 4.340 -0.002 0.000 0.207 256 Q C 1.288 177.304 176.000 0.027 0.000 0.970 256 Q CA 1.269 57.089 55.803 0.029 0.000 0.888 256 Q CB 0.156 28.910 28.738 0.025 0.000 0.951 256 Q HN 0.427 nan 8.270 nan 0.000 0.469 257 R N -1.318 119.200 120.500 0.031 0.000 2.397 257 R HA 0.236 4.575 4.340 -0.002 0.000 0.241 257 R C 0.769 177.087 176.300 0.031 0.000 0.914 257 R CA 0.454 56.572 56.100 0.029 0.000 1.071 257 R CB 0.603 30.920 30.300 0.028 0.000 1.116 257 R HN 0.175 nan 8.270 nan 0.000 0.524 258 G N 1.839 110.661 108.800 0.035 0.000 2.273 258 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.280 258 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.280 258 G C -0.085 174.838 174.900 0.038 0.000 1.047 258 G CA 0.203 45.324 45.100 0.034 0.000 0.869 258 G HN 0.153 nan 8.290 nan 0.000 0.502 259 L N -0.195 121.063 121.223 0.059 0.000 2.331 259 L HA 0.610 4.948 4.340 -0.002 0.000 0.268 259 L C -1.547 175.379 176.870 0.093 0.000 1.015 259 L CA -2.751 52.133 54.840 0.073 0.000 0.807 259 L CB 1.248 43.372 42.059 0.109 0.000 1.293 259 L HN -0.099 nan 8.230 nan 0.000 0.451 260 P HA 0.018 nan 4.420 nan 0.000 0.268 260 P C -0.007 177.400 177.300 0.177 0.000 1.208 260 P CA 0.017 63.124 63.100 0.012 0.000 0.777 260 P CB 0.519 32.100 31.700 -0.197 0.000 0.875 261 T N -3.603 111.040 114.554 0.149 0.000 2.986 261 T HA 0.090 4.439 4.350 -0.002 0.000 0.264 261 T C 0.527 175.449 174.700 0.370 0.000 0.964 261 T CA -0.186 62.105 62.100 0.318 0.000 0.895 261 T CB 0.026 69.019 68.868 0.208 0.000 1.163 261 T HN 0.203 nan 8.240 nan 0.000 0.517 262 Q N 1.145 121.055 119.800 0.183 0.000 2.288 262 Q HA 0.545 4.883 4.340 -0.002 0.000 0.254 262 Q C -1.216 174.968 176.000 0.308 0.000 0.932 262 Q CA -0.165 55.799 55.803 0.268 0.000 0.902 262 Q CB 0.884 29.741 28.738 0.199 0.000 1.203 262 Q HN 0.364 nan 8.270 nan 0.000 0.415 263 F N 1.801 121.904 119.950 0.255 0.000 2.523 263 F HA 0.539 5.064 4.527 -0.003 0.000 0.329 263 F C 0.495 176.348 175.800 0.088 0.000 1.061 263 F CA -1.160 56.981 58.000 0.234 0.000 0.967 263 F CB 1.266 40.372 39.000 0.176 0.000 1.218 263 F HN 0.346 nan 8.300 nan 0.000 0.480 264 I N 1.395 122.015 120.570 0.084 0.000 2.465 264 I HA 0.643 4.812 4.170 -0.002 0.000 0.291 264 I C -1.352 174.784 176.117 0.031 0.000 1.014 264 I CA -0.641 60.575 61.300 -0.140 0.000 1.093 264 I CB 2.091 39.802 38.000 -0.482 0.000 1.267 264 I HN 0.371 nan 8.210 nan 0.000 0.431 265 I N 4.310 124.903 120.570 0.038 0.000 2.466 265 I HA 0.273 4.441 4.170 -0.002 0.000 0.289 265 I C -0.679 175.478 176.117 0.067 0.000 1.026 265 I CA -0.451 60.925 61.300 0.127 0.000 1.078 265 I CB 1.997 40.133 38.000 0.227 0.000 1.249 265 I HN 0.617 nan 8.210 nan 0.000 0.429 266 D N 5.665 126.103 120.400 0.063 0.000 2.390 266 D HA 0.099 4.738 4.640 -0.002 0.000 0.249 266 D C -0.009 176.340 176.300 0.081 0.000 1.144 266 D CA 0.437 54.468 54.000 0.052 0.000 0.880 266 D CB 1.082 41.887 40.800 0.008 0.000 1.182 266 D HN 0.370 nan 8.370 nan 0.000 0.451 267 Q N 1.737 121.598 119.800 0.103 0.000 2.089 267 Q HA 0.058 4.396 4.340 -0.002 0.000 0.248 267 Q C 1.268 177.142 176.000 -0.211 0.000 0.828 267 Q CA -0.054 55.787 55.803 0.063 0.000 1.102 267 Q CB 0.527 29.361 28.738 0.160 0.000 1.221 267 Q HN 0.565 nan 8.270 nan 0.000 0.455 268 S N 0.193 115.620 115.700 -0.456 0.000 2.383 268 S HA -0.055 4.414 4.470 -0.002 0.000 0.229 268 S C 0.867 175.117 174.600 -0.584 0.000 1.030 268 S CA 0.698 58.271 58.200 -1.045 0.000 1.002 268 S CB 0.175 63.100 63.200 -0.458 0.000 0.829 268 S HN 0.243 nan 8.310 nan 0.000 0.467 269 R N -0.106 120.247 120.500 -0.245 0.000 2.574 269 R HA 0.687 5.026 4.340 -0.002 0.000 0.288 269 R C -2.026 174.316 176.300 0.070 0.000 1.004 269 R CA -0.551 55.520 56.100 -0.049 0.000 0.895 269 R CB 2.510 32.812 30.300 0.003 0.000 1.191 269 R HN 0.078 nan 8.270 nan 0.000 0.444 270 V N 2.015 122.017 119.914 0.146 0.000 2.531 270 V HA 0.493 4.612 4.120 -0.002 0.000 0.301 270 V C 0.073 176.279 176.094 0.187 0.000 1.034 270 V CA -0.978 61.436 62.300 0.190 0.000 0.865 270 V CB 1.758 33.676 31.823 0.157 0.000 0.995 270 V HN 0.954 nan 8.190 nan 0.000 0.424 271 A N 5.870 128.825 122.820 0.225 0.000 2.462 271 A HA 0.650 4.969 4.320 -0.002 0.000 0.243 271 A C -0.132 177.479 177.584 0.045 0.000 1.076 271 A CA 0.001 52.096 52.037 0.097 0.000 0.773 271 A CB 0.099 19.153 19.000 0.090 0.000 1.010 271 A HN 0.802 nan 8.150 nan 0.000 0.493 272 L N 1.209 122.428 121.223 -0.007 0.000 2.440 272 L HA 0.356 4.694 4.340 -0.002 0.000 0.262 272 L C 0.807 177.654 176.870 -0.037 0.000 1.072 272 L CA -0.858 53.968 54.840 -0.023 0.000 0.798 272 L CB 0.704 42.737 42.059 -0.043 0.000 1.307 272 L HN 0.706 nan 8.230 nan 0.000 0.475 273 S N 0.504 116.176 115.700 -0.046 0.000 2.626 273 S HA 0.189 4.658 4.470 -0.002 0.000 0.303 273 S C 1.059 175.628 174.600 -0.052 0.000 1.256 273 S CA 0.294 58.460 58.200 -0.056 0.000 1.069 273 S CB 0.169 63.335 63.200 -0.056 0.000 0.807 273 S HN 1.057 nan 8.310 nan 0.000 0.500 274 G N 1.984 110.754 108.800 -0.050 0.000 2.155 274 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 274 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 274 G C 0.834 175.719 174.900 -0.025 0.000 0.983 274 G CA 0.289 45.369 45.100 -0.033 0.000 0.676 274 G HN 1.165 nan 8.290 nan 0.000 0.528 275 A N -0.653 122.149 122.820 -0.030 0.000 1.968 275 A HA 0.361 4.680 4.320 -0.002 0.000 0.217 275 A C 1.534 179.092 177.584 -0.044 0.000 1.169 275 A CA 1.529 53.532 52.037 -0.057 0.000 0.638 275 A CB 0.073 19.017 19.000 -0.092 0.000 0.812 275 A HN 0.523 nan 8.150 nan 0.000 0.446 276 R N -0.974 119.546 120.500 0.035 0.000 2.686 276 R HA 0.382 4.721 4.340 -0.002 0.000 0.286 276 R C 0.440 176.815 176.300 0.125 0.000 0.969 276 R CA 0.411 56.537 56.100 0.044 0.000 0.898 276 R CB 1.707 32.042 30.300 0.058 0.000 1.183 276 R HN 0.346 nan 8.270 nan 0.000 0.456 277 S N 0.190 115.919 115.700 0.049 0.000 2.503 277 S HA 0.139 4.608 4.470 -0.002 0.000 0.215 277 S C 0.200 174.834 174.600 0.056 0.000 1.003 277 S CA -0.123 58.130 58.200 0.087 0.000 0.910 277 S CB 0.408 63.629 63.200 0.034 0.000 0.790 277 S HN 0.519 nan 8.310 nan 0.000 0.514 278 E N -0.037 120.104 120.200 -0.099 0.000 2.272 278 E HA 0.153 4.502 4.350 -0.002 0.000 0.269 278 E C -0.802 175.541 176.600 -0.427 0.000 0.877 278 E CA -0.749 55.539 56.400 -0.186 0.000 0.755 278 E CB 1.016 30.678 29.700 -0.062 0.000 1.192 278 E HN 0.229 nan 8.360 nan 0.000 0.422 279 W N 3.142 123.956 121.300 -0.811 0.000 2.425 279 W HA 0.023 4.680 4.660 -0.004 0.000 0.277 279 W C 1.481 177.851 176.519 -0.249 0.000 1.231 279 W CA 1.621 58.503 57.345 -0.772 0.000 1.248 279 W CB -0.155 29.073 29.460 -0.386 0.000 1.117 279 W HN 0.737 nan 8.180 nan 0.000 0.568 280 G N -0.024 108.810 108.800 0.056 0.000 2.848 280 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.208 280 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.208 280 G C 0.605 175.595 174.900 0.150 0.000 1.152 280 G CA -0.337 44.784 45.100 0.035 0.000 0.789 280 G HN 0.187 nan 8.290 nan 0.000 0.531 281 Q N 0.088 119.942 119.800 0.090 0.000 2.300 281 Q HA 0.110 4.449 4.340 -0.002 0.000 0.280 281 Q C 0.751 176.850 176.000 0.166 0.000 1.033 281 Q CA 0.172 56.002 55.803 0.046 0.000 0.903 281 Q CB 0.452 29.145 28.738 -0.075 0.000 1.195 281 Q HN 0.761 nan 8.270 nan 0.000 0.386 282 W N 0.947 122.288 121.300 0.069 0.000 2.340 282 W HA 0.227 4.890 4.660 0.005 0.000 0.250 282 W C -0.247 176.407 176.519 0.225 0.000 0.952 282 W CA -0.424 57.044 57.345 0.205 0.000 1.219 282 W CB -0.286 29.255 29.460 0.135 0.000 0.921 282 W HN 0.469 nan 8.180 nan 0.000 0.603 283 c N 5.777 123.862 118.600 -0.857 0.000 2.303 283 c HA 0.309 4.878 4.570 -0.002 0.000 0.341 283 c C 0.917 174.822 174.090 -0.308 0.000 1.244 283 c CA -0.183 55.674 56.329 -0.786 0.000 1.765 283 c CB -1.508 40.160 42.510 -1.402 0.000 2.379 283 c HN 0.319 nan 8.230 nan 0.000 0.530 284 N N 4.083 122.731 118.700 -0.087 0.000 2.686 284 N HA -0.153 4.585 4.740 -0.002 0.000 0.261 284 N C -0.217 175.329 175.510 0.060 0.000 1.001 284 N CA 0.682 53.696 53.050 -0.060 0.000 0.764 284 N CB -0.906 37.557 38.487 -0.038 0.000 0.898 284 N HN 0.618 nan 8.380 nan 0.000 0.544 285 V N 1.008 120.834 119.914 -0.146 0.000 2.655 285 V HA 0.117 4.236 4.120 -0.002 0.000 0.300 285 V C 0.786 176.770 176.094 -0.183 0.000 1.044 285 V CA 0.034 62.077 62.300 -0.428 0.000 1.095 285 V CB 0.737 31.842 31.823 -1.197 0.000 0.952 285 V HN 0.722 nan 8.190 nan 0.000 0.485 286 N N 4.541 123.143 118.700 -0.163 0.000 2.331 286 N HA 0.638 5.377 4.740 -0.002 0.000 0.280 286 N C -3.265 172.163 175.510 -0.138 0.000 1.155 286 N CA -1.567 51.388 53.050 -0.158 0.000 0.822 286 N CB 2.193 40.595 38.487 -0.142 0.000 1.619 286 N HN 0.306 nan 8.380 nan 0.000 0.476 287 P HA 0.439 nan 4.420 nan 0.000 0.275 287 P C -1.176 176.027 177.300 -0.162 0.000 1.227 287 P CA -0.323 62.676 63.100 -0.169 0.000 0.781 287 P CB 1.206 32.828 31.700 -0.130 0.000 0.906 288 A N 1.540 124.228 122.820 -0.220 0.000 2.556 288 A HA 0.841 5.159 4.320 -0.002 0.000 0.294 288 A C -0.548 176.925 177.584 -0.185 0.000 1.091 288 A CA -0.394 51.566 52.037 -0.129 0.000 0.704 288 A CB 1.769 20.764 19.000 -0.007 0.000 1.300 288 A HN 0.617 nan 8.150 nan 0.000 0.406 289 G N -0.571 108.178 108.800 -0.084 0.000 2.605 289 G HA2 0.608 4.566 3.960 -0.002 0.000 0.296 289 G HA3 0.608 4.566 3.960 -0.002 0.000 0.296 289 G C -1.027 173.857 174.900 -0.027 0.000 1.304 289 G CA -0.668 44.367 45.100 -0.107 0.000 0.941 289 G HN 0.408 nan 8.290 nan 0.000 0.475 290 F N 0.899 120.864 119.950 0.025 0.000 2.608 290 F HA 0.381 4.908 4.527 0.001 0.000 0.380 290 F C 1.414 177.284 175.800 0.117 0.000 1.083 290 F CA 0.526 58.518 58.000 -0.013 0.000 1.266 290 F CB 0.674 39.797 39.000 0.205 0.000 1.076 290 F HN 0.505 nan 8.300 nan 0.000 0.574 291 G N 1.565 110.509 108.800 0.241 0.000 2.532 291 G HA2 0.361 4.319 3.960 -0.002 0.000 0.291 291 G HA3 0.361 4.319 3.960 -0.002 0.000 0.291 291 G C -0.834 174.322 174.900 0.427 0.000 1.349 291 G CA -0.765 44.518 45.100 0.304 0.000 1.038 291 G HN 0.605 nan 8.290 nan 0.000 0.518 292 Q N 0.264 120.135 119.800 0.119 0.000 2.269 292 Q HA 0.198 4.536 4.340 -0.002 0.000 0.300 292 Q C -2.250 173.840 176.000 0.151 0.000 1.070 292 Q CA -0.516 55.114 55.803 -0.289 0.000 0.957 292 Q CB 0.511 29.047 28.738 -0.337 0.000 1.131 292 Q HN 0.125 nan 8.270 nan 0.000 0.377 293 P HA 0.010 nan 4.420 nan 0.000 0.272 293 P C -0.903 176.315 177.300 -0.136 0.000 1.240 293 P CA -0.426 62.558 63.100 -0.194 0.000 0.791 293 P CB 0.271 31.861 31.700 -0.183 0.000 0.978 294 F N 1.028 120.810 119.950 -0.280 0.000 2.635 294 F HA 0.218 4.743 4.527 -0.003 0.000 0.379 294 F C 0.257 175.979 175.800 -0.130 0.000 1.094 294 F CA 1.353 59.254 58.000 -0.165 0.000 1.300 294 F CB -0.071 38.849 39.000 -0.134 0.000 1.035 294 F HN 0.198 nan 8.300 nan 0.000 0.581 295 T N 3.506 117.357 114.554 -1.172 0.000 2.886 295 T HA 0.313 4.662 4.350 -0.002 0.000 0.330 295 T C 0.318 174.506 174.700 -0.854 0.000 1.488 295 T CA -0.038 61.424 62.100 -1.063 0.000 1.054 295 T CB 1.133 69.709 68.868 -0.486 0.000 1.348 295 T HN 0.784 nan 8.240 nan 0.000 0.489 296 T N 0.121 114.332 114.554 -0.571 0.000 3.069 296 T HA 0.238 4.586 4.350 -0.002 0.000 0.252 296 T C 0.512 175.115 174.700 -0.162 0.000 1.053 296 T CA -0.218 61.724 62.100 -0.263 0.000 0.964 296 T CB -0.210 68.612 68.868 -0.077 0.000 1.005 296 T HN 0.440 nan 8.240 nan 0.000 0.532 297 N N 3.367 121.955 118.700 -0.187 0.000 3.050 297 N HA 0.130 4.868 4.740 -0.002 0.000 0.289 297 N C 1.241 176.693 175.510 -0.096 0.000 1.209 297 N CA 0.224 53.212 53.050 -0.103 0.000 1.154 297 N CB 0.880 39.311 38.487 -0.094 0.000 1.444 297 N HN 0.651 nan 8.380 nan 0.000 0.529 298 T N -2.710 111.805 114.554 -0.065 0.000 3.057 298 T HA 0.050 4.398 4.350 -0.002 0.000 0.254 298 T C 0.572 175.361 174.700 0.147 0.000 1.094 298 T CA -0.127 61.956 62.100 -0.029 0.000 1.088 298 T CB -0.215 68.636 68.868 -0.028 0.000 0.934 298 T HN 0.424 nan 8.240 nan 0.000 0.497 299 N N 1.761 120.516 118.700 0.092 0.000 2.725 299 N HA -0.172 4.566 4.740 -0.002 0.000 0.249 299 N C -0.787 174.787 175.510 0.108 0.000 1.103 299 N CA 0.629 53.736 53.050 0.096 0.000 0.707 299 N CB -1.023 37.527 38.487 0.105 0.000 1.043 299 N HN 0.529 nan 8.380 nan 0.000 0.553 300 N N -0.988 117.782 118.700 0.116 0.000 2.578 300 N HA 0.192 4.931 4.740 -0.002 0.000 0.282 300 N C -2.327 173.242 175.510 0.098 0.000 1.119 300 N CA -1.647 51.464 53.050 0.101 0.000 0.948 300 N CB 1.461 40.024 38.487 0.128 0.000 1.546 300 N HN -0.289 nan 8.380 nan 0.000 0.525 301 P HA -0.054 nan 4.420 nan 0.000 0.218 301 P C 0.231 177.596 177.300 0.108 0.000 1.148 301 P CA 1.370 64.518 63.100 0.080 0.000 0.822 301 P CB 0.314 32.052 31.700 0.063 0.000 0.784 302 N N -1.088 117.681 118.700 0.116 0.000 2.461 302 N HA 0.051 4.790 4.740 -0.002 0.000 0.188 302 N C -0.324 175.332 175.510 0.244 0.000 1.134 302 N CA 0.050 53.203 53.050 0.171 0.000 0.878 302 N CB 0.145 38.703 38.487 0.120 0.000 0.972 302 N HN -0.024 nan 8.380 nan 0.000 0.456 303 V N 1.265 121.298 119.914 0.199 0.000 2.304 303 V HA 0.103 4.222 4.120 -0.002 0.000 0.278 303 V C 0.083 176.268 176.094 0.152 0.000 1.018 303 V CA -0.540 61.895 62.300 0.225 0.000 0.814 303 V CB 1.417 33.382 31.823 0.237 0.000 1.021 303 V HN 0.044 nan 8.190 nan 0.000 0.440 304 D N 3.459 123.965 120.400 0.176 0.000 2.123 304 D HA 0.024 4.662 4.640 -0.002 0.000 0.196 304 D C 0.802 177.099 176.300 -0.005 0.000 0.992 304 D CA 1.881 55.970 54.000 0.147 0.000 0.833 304 D CB 0.387 41.362 40.800 0.292 0.000 0.954 304 D HN 0.729 nan 8.370 nan 0.000 0.455 305 A N -0.878 121.854 122.820 -0.148 0.000 2.599 305 A HA 0.540 4.858 4.320 -0.002 0.000 0.294 305 A C -1.295 176.125 177.584 -0.273 0.000 1.055 305 A CA -0.680 51.179 52.037 -0.297 0.000 0.683 305 A CB 0.768 19.426 19.000 -0.571 0.000 1.278 305 A HN 0.003 nan 8.150 nan 0.000 0.412 306 I N 1.837 122.231 120.570 -0.294 0.000 2.342 306 I HA 0.493 4.662 4.170 -0.002 0.000 0.291 306 I C 0.174 176.279 176.117 -0.020 0.000 1.010 306 I CA -0.459 60.714 61.300 -0.212 0.000 1.308 306 I CB 1.442 39.257 38.000 -0.307 0.000 1.400 306 I HN 0.634 nan 8.210 nan 0.000 0.488 307 V N 2.578 122.543 119.914 0.086 0.000 3.155 307 V HA 0.602 4.720 4.120 -0.002 0.000 0.313 307 V C -1.569 174.785 176.094 0.433 0.000 1.162 307 V CA -0.802 61.651 62.300 0.254 0.000 1.048 307 V CB 2.117 34.060 31.823 0.200 0.000 1.092 307 V HN 0.584 nan 8.190 nan 0.000 0.447 308 W N 0.802 122.198 121.300 0.160 0.000 2.417 308 W HA 0.808 5.467 4.660 -0.001 0.000 0.315 308 W C 0.315 176.923 176.519 0.149 0.000 1.045 308 W CA -1.055 56.373 57.345 0.139 0.000 1.221 308 W CB 1.217 30.781 29.460 0.173 0.000 1.309 308 W HN 0.463 nan 8.180 nan 0.000 0.453 309 V N 1.668 121.706 119.914 0.207 0.000 2.870 309 V HA 0.051 4.170 4.120 -0.002 0.000 0.232 309 V C 0.629 176.987 176.094 0.440 0.000 1.161 309 V CA 0.288 62.633 62.300 0.075 0.000 1.204 309 V CB -0.614 31.006 31.823 -0.338 0.000 1.003 309 V HN 0.198 nan 8.190 nan 0.000 0.499 310 K N 3.130 123.726 120.400 0.326 0.000 2.401 310 K HA 0.119 4.438 4.320 -0.002 0.000 0.278 310 K C -2.767 173.839 176.600 0.008 0.000 1.018 310 K CA -1.623 54.786 56.287 0.203 0.000 0.981 310 K CB 0.565 33.064 32.500 -0.001 0.000 0.933 310 K HN 0.151 nan 8.250 nan 0.000 0.477 311 P HA 0.163 nan 4.420 nan 0.000 0.273 311 P C -0.603 176.572 177.300 -0.208 0.000 1.428 311 P CA -0.389 62.399 63.100 -0.521 0.000 0.995 311 P CB 1.053 32.371 31.700 -0.635 0.000 1.286 312 G N 2.342 111.163 108.800 0.034 0.000 2.343 312 G HA2 0.363 4.322 3.960 -0.002 0.000 0.254 312 G HA3 0.363 4.322 3.960 -0.002 0.000 0.254 312 G C 1.003 176.104 174.900 0.334 0.000 1.277 312 G CA 0.375 45.596 45.100 0.200 0.000 0.909 312 G HN 0.700 nan 8.290 nan 0.000 0.502 313 G N 1.810 110.598 108.800 -0.020 0.000 2.380 313 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.197 313 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.197 313 G C 0.237 174.740 174.900 -0.662 0.000 1.001 313 G CA -0.093 44.681 45.100 -0.543 0.000 0.668 313 G HN 0.690 nan 8.290 nan 0.000 0.483 314 E N 1.757 121.861 120.200 -0.161 0.000 2.223 314 E HA 0.457 4.806 4.350 -0.002 0.000 0.282 314 E C 0.329 176.863 176.600 -0.110 0.000 1.046 314 E CA 0.121 56.515 56.400 -0.009 0.000 0.857 314 E CB 1.333 31.059 29.700 0.044 0.000 1.055 314 E HN 0.200 nan 8.360 nan 0.000 0.409 315 S N 2.415 118.079 115.700 -0.060 0.000 2.568 315 S HA -0.050 4.419 4.470 -0.002 0.000 0.282 315 S C 0.626 175.188 174.600 -0.065 0.000 1.338 315 S CA -0.431 57.726 58.200 -0.073 0.000 1.045 315 S CB 0.484 63.635 63.200 -0.082 0.000 0.873 315 S HN 0.413 nan 8.310 nan 0.000 0.516 316 D N 2.136 122.507 120.400 -0.048 0.000 2.289 316 D HA 0.250 4.888 4.640 -0.002 0.000 0.207 316 D C 0.909 177.303 176.300 0.156 0.000 0.966 316 D CA 1.093 55.144 54.000 0.084 0.000 0.868 316 D CB 0.114 41.020 40.800 0.176 0.000 0.943 316 D HN 0.730 nan 8.370 nan 0.000 0.514 317 G N 0.036 108.855 108.800 0.032 0.000 2.337 317 G HA2 0.024 3.983 3.960 -0.002 0.000 0.298 317 G HA3 0.024 3.983 3.960 -0.002 0.000 0.298 317 G C -1.437 173.418 174.900 -0.076 0.000 1.335 317 G CA -0.909 44.212 45.100 0.033 0.000 0.875 317 G HN -0.042 nan 8.290 nan 0.000 0.579 318 Q N 0.262 120.018 119.800 -0.073 0.000 3.027 318 Q HA 0.454 4.793 4.340 -0.002 0.000 0.260 318 Q C 0.067 175.995 176.000 -0.120 0.000 1.379 318 Q CA -0.087 55.642 55.803 -0.123 0.000 1.038 318 Q CB -0.195 28.487 28.738 -0.094 0.000 1.578 318 Q HN 0.825 nan 8.270 nan 0.000 0.571 319 c N -3.831 114.677 118.600 -0.154 0.000 3.295 319 c HA 0.843 5.411 4.570 -0.002 0.000 0.341 319 c C 1.268 175.258 174.090 -0.166 0.000 1.418 319 c CA -0.163 56.063 56.329 -0.170 0.000 1.240 319 c CB 0.880 43.246 42.510 -0.239 0.000 1.562 319 c HN 0.729 nan 8.230 nan 0.000 0.457 320 G N 0.697 109.394 108.800 -0.171 0.000 2.779 320 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.230 320 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.230 320 G C -0.174 174.708 174.900 -0.030 0.000 1.243 320 G CA 1.256 46.273 45.100 -0.138 0.000 0.769 320 G HN 1.562 nan 8.290 nan 0.000 0.516 321 M N 0.976 120.612 119.600 0.059 0.000 2.324 321 M HA 0.587 5.065 4.480 -0.002 0.000 0.288 321 M C 0.453 176.848 176.300 0.159 0.000 1.097 321 M CA -0.007 55.389 55.300 0.160 0.000 0.928 321 M CB 1.808 34.597 32.600 0.315 0.000 1.648 321 M HN 0.709 nan 8.290 nan 0.000 0.460 322 G N 1.733 110.597 108.800 0.107 0.000 2.265 322 G HA2 0.388 4.347 3.960 -0.002 0.000 0.240 322 G HA3 0.388 4.347 3.960 -0.002 0.000 0.240 322 G C 0.844 175.796 174.900 0.086 0.000 1.270 322 G CA 0.668 45.802 45.100 0.057 0.000 0.901 322 G HN 1.448 nan 8.290 nan 0.000 0.507 323 G N 0.640 109.408 108.800 -0.053 0.000 2.175 323 G HA2 0.139 4.098 3.960 -0.002 0.000 0.244 323 G HA3 0.139 4.098 3.960 -0.002 0.000 0.244 323 G C 0.718 175.270 174.900 -0.579 0.000 0.982 323 G CA 0.488 45.501 45.100 -0.145 0.000 0.641 323 G HN 2.032 nan 8.290 nan 0.000 0.527 324 A N 1.738 124.106 122.820 -0.752 0.000 2.524 324 A HA 0.609 4.928 4.320 -0.002 0.000 0.250 324 A C -0.799 176.420 177.584 -0.610 0.000 1.078 324 A CA -0.007 51.345 52.037 -1.142 0.000 0.761 324 A CB 0.289 18.953 19.000 -0.561 0.000 1.012 324 A HN 0.319 nan 8.150 nan 0.000 0.500 325 P HA 0.406 nan 4.420 nan 0.000 0.279 325 P C 0.131 177.329 177.300 -0.170 0.000 1.282 325 P CA -0.249 62.690 63.100 -0.269 0.000 0.788 325 P CB 0.647 32.237 31.700 -0.182 0.000 1.139 326 A N 0.298 123.067 122.820 -0.085 0.000 2.475 326 A HA 0.398 4.717 4.320 -0.002 0.000 0.239 326 A C 0.653 178.227 177.584 -0.018 0.000 1.087 326 A CA 0.163 52.176 52.037 -0.040 0.000 0.779 326 A CB -1.000 17.990 19.000 -0.017 0.000 1.036 326 A HN 0.646 nan 8.150 nan 0.000 0.506 327 A N -0.025 122.803 122.820 0.013 0.000 2.567 327 A HA 0.456 4.775 4.320 -0.002 0.000 0.240 327 A C 1.712 179.306 177.584 0.017 0.000 1.053 327 A CA 0.999 53.050 52.037 0.024 0.000 0.755 327 A CB -1.003 18.031 19.000 0.057 0.000 0.978 327 A HN 2.783 nan 8.150 nan 0.000 0.507 328 G N 0.810 109.611 108.800 0.002 0.000 2.225 328 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.254 328 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.254 328 G C 0.219 175.173 174.900 0.091 0.000 0.988 328 G CA 0.698 45.812 45.100 0.023 0.000 0.625 328 G HN 0.842 nan 8.290 nan 0.000 0.527 329 M N 0.587 120.235 119.600 0.079 0.000 2.235 329 M HA 0.473 4.951 4.480 -0.002 0.000 0.351 329 M C 0.452 176.878 176.300 0.210 0.000 1.178 329 M CA -1.486 53.893 55.300 0.131 0.000 1.143 329 M CB 0.411 33.046 32.600 0.059 0.000 1.530 329 M HN 0.238 nan 8.290 nan 0.000 0.461 330 W N 5.218 126.573 121.300 0.091 0.000 2.210 330 W HA 0.066 4.726 4.660 -0.000 0.000 0.330 330 W C -1.337 175.306 176.519 0.207 0.000 1.334 330 W CA -0.208 57.226 57.345 0.150 0.000 1.227 330 W CB 0.526 30.070 29.460 0.139 0.000 1.178 330 W HN 0.427 nan 8.180 nan 0.000 0.560 331 F N 7.137 126.717 119.950 -0.617 0.000 2.564 331 F HA 0.155 4.676 4.527 -0.011 0.000 0.361 331 F C 0.753 176.245 175.800 -0.512 0.000 1.161 331 F CA -1.695 56.068 58.000 -0.394 0.000 1.198 331 F CB -0.158 38.657 39.000 -0.308 0.000 1.424 331 F HN 0.376 nan 8.300 nan 0.000 0.517 332 D N 2.946 123.300 120.400 -0.076 0.000 2.178 332 D HA -0.097 4.541 4.640 -0.002 0.000 0.201 332 D C 2.116 178.350 176.300 -0.110 0.000 0.980 332 D CA 1.654 55.627 54.000 -0.044 0.000 0.842 332 D CB 0.547 41.528 40.800 0.300 0.000 0.948 332 D HN 0.498 nan 8.370 nan 0.000 0.472 333 A N -0.779 121.989 122.820 -0.087 0.000 1.972 333 A HA -0.172 4.146 4.320 -0.002 0.000 0.219 333 A C 2.046 179.376 177.584 -0.424 0.000 1.169 333 A CA 1.081 52.999 52.037 -0.197 0.000 0.635 333 A CB -1.018 17.948 19.000 -0.057 0.000 0.810 333 A HN 0.480 nan 8.150 nan 0.000 0.446 334 Y N 0.370 120.096 120.300 -0.957 0.000 2.200 334 Y HA -0.021 4.524 4.550 -0.008 0.000 0.290 334 Y C 2.674 178.248 175.900 -0.544 0.000 1.137 334 Y CA 1.052 58.598 58.100 -0.923 0.000 1.163 334 Y CB -0.390 37.231 38.460 -1.398 0.000 0.988 334 Y HN 0.313 nan 8.280 nan 0.000 0.518 335 A N -0.009 122.638 122.820 -0.288 0.000 1.933 335 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 335 A C 2.077 179.614 177.584 -0.078 0.000 1.175 335 A CA 1.964 53.920 52.037 -0.134 0.000 0.628 335 A CB -0.692 18.314 19.000 0.010 0.000 0.814 335 A HN 0.649 nan 8.150 nan 0.000 0.444 336 Q N -1.247 118.479 119.800 -0.123 0.000 2.084 336 Q HA -0.172 4.166 4.340 -0.002 0.000 0.202 336 Q C 2.222 178.229 176.000 0.011 0.000 0.978 336 Q CA 1.610 57.383 55.803 -0.050 0.000 0.844 336 Q CB -0.312 28.215 28.738 -0.351 0.000 0.898 336 Q HN 0.821 nan 8.270 nan 0.000 0.426 337 M N 0.618 120.082 119.600 -0.227 0.000 2.080 337 M HA -0.199 4.279 4.480 -0.002 0.000 0.260 337 M C 1.838 177.920 176.300 -0.363 0.000 1.068 337 M CA 1.563 56.680 55.300 -0.304 0.000 1.109 337 M CB -0.047 32.261 32.600 -0.487 0.000 1.342 337 M HN 0.233 nan 8.290 nan 0.000 0.405 338 L N -0.359 120.530 121.223 -0.557 0.000 2.131 338 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 338 L C 2.275 178.730 176.870 -0.691 0.000 1.092 338 L CA 1.445 55.810 54.840 -0.791 0.000 0.759 338 L CB -0.885 40.369 42.059 -1.341 0.000 0.903 338 L HN 0.380 nan 8.230 nan 0.000 0.435 339 T N -1.114 113.236 114.554 -0.340 0.000 2.732 339 T HA -0.175 4.174 4.350 -0.002 0.000 0.261 339 T C 1.850 176.570 174.700 0.033 0.000 1.040 339 T CA 1.062 63.219 62.100 0.095 0.000 1.145 339 T CB -0.169 68.921 68.868 0.369 0.000 0.866 339 T HN 0.352 nan 8.240 nan 0.000 0.427 340 Q N 1.152 120.962 119.800 0.017 0.000 2.197 340 Q HA -0.054 4.284 4.340 -0.002 0.000 0.207 340 Q C 1.437 177.411 176.000 -0.043 0.000 0.984 340 Q CA 0.932 56.717 55.803 -0.030 0.000 0.869 340 Q CB -0.124 28.619 28.738 0.009 0.000 0.906 340 Q HN 0.429 nan 8.270 nan 0.000 0.426 341 N N -0.060 118.600 118.700 -0.067 0.000 2.251 341 N HA 0.196 4.935 4.740 -0.002 0.000 0.217 341 N C -0.469 175.044 175.510 0.004 0.000 1.124 341 N CA 0.030 53.046 53.050 -0.055 0.000 0.843 341 N CB 0.564 38.992 38.487 -0.098 0.000 1.024 341 N HN 0.108 nan 8.380 nan 0.000 0.501 342 A N 0.694 123.554 122.820 0.067 0.000 2.448 342 A HA -0.023 4.296 4.320 -0.002 0.000 0.239 342 A C 0.587 178.282 177.584 0.185 0.000 1.080 342 A CA -0.170 52.001 52.037 0.223 0.000 0.779 342 A CB 0.110 19.340 19.000 0.382 0.000 1.026 342 A HN 0.370 nan 8.150 nan 0.000 0.499 343 H N 0.378 119.554 119.070 0.177 0.000 3.038 343 H HA -0.055 4.499 4.556 -0.003 0.000 0.338 343 H C 0.280 175.645 175.328 0.061 0.000 1.041 343 H CA 0.681 56.804 56.048 0.125 0.000 1.394 343 H CB 0.616 30.486 29.762 0.180 0.000 1.357 343 H HN 0.732 nan 8.280 nan 0.000 0.600 344 D N 3.633 123.887 120.400 -0.244 0.000 2.221 344 D HA -0.150 4.489 4.640 -0.002 0.000 0.204 344 D C 1.666 177.984 176.300 0.030 0.000 0.982 344 D CA 1.018 54.958 54.000 -0.099 0.000 0.857 344 D CB 0.108 40.806 40.800 -0.170 0.000 0.934 344 D HN 0.687 nan 8.370 nan 0.000 0.475 345 E N 0.008 120.370 120.200 0.271 0.000 2.160 345 E HA -0.106 4.242 4.350 -0.002 0.000 0.195 345 E C 0.648 177.088 176.600 -0.267 0.000 0.991 345 E CA 0.383 56.832 56.400 0.081 0.000 0.810 345 E CB 0.127 29.913 29.700 0.144 0.000 0.742 345 E HN 0.357 nan 8.360 nan 0.000 0.466 346 I N 1.328 121.740 120.570 -0.263 0.000 2.379 346 I HA 0.160 4.329 4.170 -0.002 0.000 0.290 346 I C 0.165 176.045 176.117 -0.394 0.000 1.063 346 I CA -0.192 60.751 61.300 -0.595 0.000 1.351 346 I CB 0.818 38.757 38.000 -0.103 0.000 1.410 346 I HN -0.019 nan 8.210 nan 0.000 0.505 347 A N 0.000 122.500 122.820 -0.534 0.000 2.254 347 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 347 A CA 0.000 51.920 52.037 -0.196 0.000 0.836 347 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486