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 3kvv_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXXXX XMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.586 176.600 -0.024 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 3 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 4 S N 0.052 115.736 115.700 -0.027 0.000 2.560 4 S HA 0.252 4.722 4.470 -0.000 0.000 0.283 4 S C -1.297 173.296 174.600 -0.012 0.000 1.141 4 S CA -0.573 57.609 58.200 -0.030 0.000 0.902 4 S CB 1.549 64.702 63.200 -0.078 0.000 1.104 4 S HN 0.176 nan 8.310 nan 0.000 0.454 5 D N 1.462 121.862 120.400 -0.001 0.000 2.349 5 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 5 D C 0.857 177.171 176.300 0.024 0.000 1.016 5 D CA 1.103 55.110 54.000 0.011 0.000 0.870 5 D CB 0.439 41.247 40.800 0.013 0.000 0.917 5 D HN 0.521 nan 8.370 nan 0.000 0.524 6 V N -2.882 117.043 119.914 0.019 0.000 3.040 6 V HA 0.385 4.505 4.120 -0.000 0.000 0.312 6 V C 0.732 176.852 176.094 0.043 0.000 1.115 6 V CA -1.023 61.305 62.300 0.047 0.000 0.998 6 V CB 1.710 33.556 31.823 0.039 0.000 1.042 6 V HN -0.179 nan 8.190 nan 0.000 0.433 7 F N 0.994 120.891 119.950 -0.089 0.000 2.206 7 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 7 F C 1.846 177.442 175.800 -0.340 0.000 1.090 7 F CA 2.380 60.243 58.000 -0.229 0.000 1.323 7 F CB -0.071 38.747 39.000 -0.304 0.000 1.028 7 F HN 0.834 nan 8.300 nan 0.000 0.492 8 H N -1.557 117.423 119.070 -0.150 0.000 2.545 8 H HA 0.256 4.812 4.556 -0.000 0.000 0.283 8 H C 2.007 177.250 175.328 -0.142 0.000 0.997 8 H CA 0.820 56.750 56.048 -0.197 0.000 1.269 8 H CB -0.088 29.628 29.762 -0.077 0.000 1.451 8 H HN 0.107 nan 8.280 nan 0.000 0.508 9 L N -0.219 120.985 121.223 -0.032 0.000 2.313 9 L HA 0.140 4.480 4.340 -0.000 0.000 0.214 9 L C 1.066 177.997 176.870 0.102 0.000 1.119 9 L CA 0.700 55.557 54.840 0.028 0.000 0.809 9 L CB -0.222 41.814 42.059 -0.038 0.000 0.933 9 L HN 0.539 nan 8.230 nan 0.000 0.449 10 G N 1.276 110.039 108.800 -0.062 0.000 2.272 10 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 10 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 10 G C -0.243 174.685 174.900 0.047 0.000 1.067 10 G CA 0.016 45.070 45.100 -0.076 0.000 0.902 10 G HN 0.241 nan 8.290 nan 0.000 0.500 11 L N -0.005 121.230 121.223 0.019 0.000 2.370 11 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 11 L C 0.651 177.526 176.870 0.009 0.000 1.002 11 L CA -0.591 54.263 54.840 0.024 0.000 0.818 11 L CB 2.479 44.556 42.059 0.031 0.000 1.325 11 L HN 0.364 nan 8.230 nan 0.000 0.418 12 T N -2.812 111.746 114.554 0.006 0.000 2.940 12 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 12 T C 0.652 175.355 174.700 0.005 0.000 1.033 12 T CA -0.795 61.308 62.100 0.004 0.000 1.033 12 T CB 2.186 71.054 68.868 0.000 0.000 1.079 12 T HN 0.661 nan 8.240 nan 0.000 0.496 13 K N 0.827 121.230 120.400 0.006 0.000 2.063 13 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 13 K C 1.815 178.415 176.600 0.000 0.000 1.048 13 K CA 1.587 57.877 56.287 0.005 0.000 0.928 13 K CB -0.217 32.287 32.500 0.006 0.000 0.713 13 K HN 0.544 nan 8.250 nan 0.000 0.442 14 N N 1.533 120.232 118.700 -0.001 0.000 2.205 14 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 14 N C 1.034 176.540 175.510 -0.007 0.000 1.015 14 N CA 1.267 54.314 53.050 -0.004 0.000 0.862 14 N CB -0.366 38.118 38.487 -0.005 0.000 0.986 14 N HN 0.285 nan 8.380 nan 0.000 0.429 15 D N 0.644 121.040 120.400 -0.007 0.000 2.221 15 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 15 D C 1.835 178.129 176.300 -0.010 0.000 0.982 15 D CA 0.446 54.439 54.000 -0.012 0.000 0.857 15 D CB -0.053 40.741 40.800 -0.010 0.000 0.934 15 D HN 0.301 nan 8.370 nan 0.000 0.475 16 L N -0.138 121.081 121.223 -0.006 0.000 2.395 16 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 16 L C 0.552 177.418 176.870 -0.008 0.000 1.130 16 L CA 0.471 55.308 54.840 -0.005 0.000 0.826 16 L CB -0.404 41.651 42.059 -0.007 0.000 0.941 16 L HN 0.095 nan 8.230 nan 0.000 0.451 17 Q N -0.203 119.592 119.800 -0.008 0.000 2.457 17 Q HA -0.267 4.073 4.340 -0.000 0.000 0.283 17 Q C 1.053 177.048 176.000 -0.009 0.000 1.234 17 Q CA 0.354 56.152 55.803 -0.008 0.000 0.877 17 Q CB -1.890 26.844 28.738 -0.007 0.000 1.250 17 Q HN 0.733 nan 8.270 nan 0.000 0.481 18 G N -1.780 107.014 108.800 -0.010 0.000 2.159 18 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 18 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 18 G C 0.298 175.187 174.900 -0.020 0.000 0.977 18 G CA 0.233 45.325 45.100 -0.013 0.000 0.652 18 G HN 1.166 nan 8.290 nan 0.000 0.531 19 A N 0.303 123.109 122.820 -0.023 0.000 2.540 19 A HA 0.586 4.906 4.320 -0.000 0.000 0.239 19 A C 1.482 179.032 177.584 -0.055 0.000 1.061 19 A CA 1.822 53.838 52.037 -0.036 0.000 0.758 19 A CB 0.224 19.205 19.000 -0.032 0.000 0.991 19 A HN 1.660 nan 8.150 nan 0.000 0.502 20 T N 0.165 114.676 114.554 -0.072 0.000 3.043 20 T HA 0.412 4.762 4.350 -0.000 0.000 0.272 20 T C 0.072 174.671 174.700 -0.167 0.000 0.990 20 T CA 0.060 62.100 62.100 -0.100 0.000 0.897 20 T CB -0.450 68.378 68.868 -0.067 0.000 1.111 20 T HN 0.566 nan 8.240 nan 0.000 0.529 21 L N 1.476 122.606 121.223 -0.156 0.000 2.386 21 L HA 0.878 5.218 4.340 -0.000 0.000 0.271 21 L C -1.508 175.246 176.870 -0.194 0.000 0.993 21 L CA -1.011 53.709 54.840 -0.199 0.000 0.819 21 L CB 1.929 43.918 42.059 -0.117 0.000 1.294 21 L HN 0.201 nan 8.230 nan 0.000 0.414 22 A N 5.563 128.223 122.820 -0.266 0.000 2.374 22 A HA 0.692 5.012 4.320 -0.000 0.000 0.305 22 A C -1.007 176.550 177.584 -0.046 0.000 1.053 22 A CA -0.546 51.405 52.037 -0.143 0.000 0.726 22 A CB 1.115 20.018 19.000 -0.162 0.000 1.229 22 A HN 0.667 nan 8.150 nan 0.000 0.431 23 I N 2.472 123.046 120.570 0.007 0.000 2.342 23 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 23 I C -0.138 176.023 176.117 0.073 0.000 1.010 23 I CA -0.577 60.746 61.300 0.037 0.000 1.308 23 I CB 1.705 39.717 38.000 0.020 0.000 1.400 23 I HN 0.461 nan 8.210 nan 0.000 0.488 24 V N 5.468 125.440 119.914 0.097 0.000 2.276 24 V HA 0.474 4.594 4.120 -0.000 0.000 0.268 24 V C -2.502 173.640 176.094 0.081 0.000 1.032 24 V CA -1.921 60.449 62.300 0.116 0.000 0.810 24 V CB 0.400 32.329 31.823 0.176 0.000 1.060 24 V HN 0.475 nan 8.190 nan 0.000 0.446 25 P HA 0.266 nan 4.420 nan 0.000 0.274 25 P C 1.046 178.372 177.300 0.042 0.000 1.246 25 P CA 0.380 63.502 63.100 0.038 0.000 0.795 25 P CB 1.778 33.488 31.700 0.017 0.000 1.006 26 G N 0.398 109.213 108.800 0.025 0.000 2.394 26 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 26 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 26 G C 0.312 175.212 174.900 0.000 0.000 1.165 26 G CA 0.487 45.597 45.100 0.017 0.000 0.784 26 G HN 0.539 nan 8.290 nan 0.000 0.535 27 D N 0.243 120.638 120.400 -0.008 0.000 2.280 27 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 27 D C -1.408 174.882 176.300 -0.016 0.000 1.129 27 D CA -2.519 51.467 54.000 -0.023 0.000 0.848 27 D CB 1.877 42.660 40.800 -0.030 0.000 1.107 27 D HN -0.073 nan 8.370 nan 0.000 0.471 28 P HA -0.113 nan 4.420 nan 0.000 0.217 28 P C 0.617 177.912 177.300 -0.008 0.000 1.148 28 P CA 0.951 64.052 63.100 0.001 0.000 0.828 28 P CB 0.328 32.019 31.700 -0.014 0.000 0.783 29 D N -1.523 118.860 120.400 -0.028 0.000 2.363 29 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 29 D C 1.818 178.076 176.300 -0.069 0.000 0.994 29 D CA 0.421 54.396 54.000 -0.041 0.000 0.890 29 D CB 0.045 40.822 40.800 -0.038 0.000 0.906 29 D HN 0.181 nan 8.370 nan 0.000 0.530 30 R N 0.523 120.984 120.500 -0.065 0.000 2.300 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 30 R C 1.806 178.031 176.300 -0.124 0.000 0.920 30 R CA 0.079 56.130 56.100 -0.082 0.000 1.046 30 R CB 0.347 30.617 30.300 -0.050 0.000 0.984 30 R HN -0.073 nan 8.270 nan 0.000 0.493 31 V N 1.028 120.863 119.914 -0.132 0.000 2.270 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 31 V C 2.212 178.036 176.094 -0.450 0.000 1.043 31 V CA 2.217 64.411 62.300 -0.176 0.000 1.014 31 V CB -0.426 31.371 31.823 -0.044 0.000 0.645 31 V HN 0.448 nan 8.190 nan 0.000 0.447 32 E N 0.259 120.043 120.200 -0.693 0.000 2.110 32 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 32 E C 2.210 178.427 176.600 -0.639 0.000 0.988 32 E CA 1.387 57.094 56.400 -1.155 0.000 0.804 32 E CB -0.054 29.078 29.700 -0.947 0.000 0.745 32 E HN 0.584 nan 8.360 nan 0.000 0.458 33 K N 0.177 120.358 120.400 -0.366 0.000 2.057 33 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 33 K C 2.217 178.703 176.600 -0.191 0.000 1.049 33 K CA 1.569 57.720 56.287 -0.227 0.000 0.931 33 K CB -0.141 32.271 32.500 -0.148 0.000 0.714 33 K HN 0.256 nan 8.250 nan 0.000 0.440 34 I N 0.909 121.370 120.570 -0.182 0.000 2.252 34 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 34 I C 2.526 178.571 176.117 -0.121 0.000 1.102 34 I CA 0.924 62.152 61.300 -0.120 0.000 1.385 34 I CB -0.361 37.589 38.000 -0.083 0.000 1.064 34 I HN 0.137 nan 8.210 nan 0.000 0.414 35 A N 0.842 123.551 122.820 -0.186 0.000 1.933 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 35 A C 2.465 179.995 177.584 -0.090 0.000 1.175 35 A CA 1.725 53.695 52.037 -0.111 0.000 0.628 35 A CB -0.791 18.134 19.000 -0.125 0.000 0.814 35 A HN 0.429 nan 8.150 nan 0.000 0.444 36 A N -0.909 121.807 122.820 -0.173 0.000 2.178 36 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 36 A C 1.716 179.265 177.584 -0.058 0.000 1.157 36 A CA 1.099 53.074 52.037 -0.103 0.000 0.689 36 A CB -0.340 18.578 19.000 -0.137 0.000 0.787 36 A HN 0.373 nan 8.150 nan 0.000 0.465 37 L N -1.333 119.854 121.223 -0.060 0.000 2.478 37 L HA 0.188 4.528 4.340 -0.000 0.000 0.223 37 L C 1.137 177.994 176.870 -0.022 0.000 1.140 37 L CA 1.033 55.848 54.840 -0.041 0.000 0.842 37 L CB -1.083 40.948 42.059 -0.046 0.000 0.953 37 L HN 0.461 nan 8.230 nan 0.000 0.452 38 M N -1.698 117.896 119.600 -0.010 0.000 2.861 38 M HA 0.286 4.766 4.480 -0.000 0.000 0.294 38 M C -0.468 175.845 176.300 0.021 0.000 1.185 38 M CA -0.850 54.453 55.300 0.006 0.000 0.809 38 M CB 1.195 33.803 32.600 0.013 0.000 1.722 38 M HN -0.199 nan 8.290 nan 0.000 0.496 39 D N 1.075 121.490 120.400 0.025 0.000 2.225 39 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 39 D C -0.543 175.785 176.300 0.046 0.000 1.052 39 D CA -0.051 53.967 54.000 0.029 0.000 0.909 39 D CB 0.995 41.806 40.800 0.018 0.000 1.186 39 D HN 0.444 nan 8.370 nan 0.000 0.431 40 K N -0.204 120.225 120.400 0.049 0.000 3.278 40 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 40 K C -2.334 174.320 176.600 0.090 0.000 0.955 40 K CA 0.107 56.427 56.287 0.055 0.000 0.723 40 K CB -1.356 31.163 32.500 0.033 0.000 1.382 40 K HN 0.358 nan 8.250 nan 0.000 0.461 41 P HA 0.179 nan 4.420 nan 0.000 0.276 41 P C -0.481 176.992 177.300 0.288 0.000 1.235 41 P CA -0.190 63.080 63.100 0.285 0.000 0.772 41 P CB 1.672 33.572 31.700 0.335 0.000 0.871 42 V N 3.570 123.557 119.914 0.122 0.000 2.760 42 V HA 0.326 4.446 4.120 -0.000 0.000 0.309 42 V C -0.260 175.311 176.094 -0.873 0.000 1.077 42 V CA -1.187 60.919 62.300 -0.323 0.000 0.910 42 V CB 2.163 33.871 31.823 -0.191 0.000 1.008 42 V HN 0.507 nan 8.190 nan 0.000 0.424 43 K N 4.939 124.349 120.400 -1.649 0.000 2.412 43 K HA 0.316 4.635 4.320 -0.000 0.000 0.281 43 K C 0.308 176.503 176.600 -0.676 0.000 1.027 43 K CA -0.135 55.149 56.287 -1.672 0.000 0.989 43 K CB 0.874 32.580 32.500 -1.323 0.000 0.935 43 K HN 0.786 nan 8.250 nan 0.000 0.475 44 L N 2.586 123.550 121.223 -0.432 0.000 2.269 44 L HA 0.295 4.635 4.340 -0.000 0.000 0.200 44 L C 0.554 177.349 176.870 -0.125 0.000 1.069 44 L CA 0.171 54.894 54.840 -0.196 0.000 0.804 44 L CB 0.259 42.266 42.059 -0.088 0.000 0.987 44 L HN 0.753 nan 8.230 nan 0.000 0.468 45 A N -1.086 121.678 122.820 -0.094 0.000 2.608 45 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 45 A C -1.180 176.362 177.584 -0.070 0.000 1.066 45 A CA -0.288 51.717 52.037 -0.054 0.000 0.676 45 A CB 1.773 20.831 19.000 0.097 0.000 1.277 45 A HN -0.139 nan 8.150 nan 0.000 0.413 46 S N 0.160 115.702 115.700 -0.263 0.000 2.750 46 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 46 S C -1.684 172.617 174.600 -0.497 0.000 1.165 46 S CA -0.293 57.784 58.200 -0.206 0.000 1.047 46 S CB 0.217 63.348 63.200 -0.115 0.000 1.056 46 S HN 0.809 nan 8.310 nan 0.000 0.481 47 H N 2.460 121.596 119.070 0.110 0.000 2.856 47 H HA 0.642 5.198 4.556 -0.000 0.000 0.355 47 H C 0.353 175.745 175.328 0.107 0.000 1.079 47 H CA -0.730 55.378 56.048 0.100 0.000 1.240 47 H CB 1.294 31.123 29.762 0.113 0.000 1.701 47 H HN 0.730 nan 8.280 nan 0.000 0.527 48 R N 0.577 121.152 120.500 0.124 0.000 3.726 48 R HA -0.232 4.108 4.340 -0.000 0.000 0.510 48 R C 0.913 177.101 176.300 -0.186 0.000 0.241 48 R CA 1.731 57.808 56.100 -0.038 0.000 1.592 48 R CB -0.621 29.654 30.300 -0.041 0.000 0.955 48 R HN 0.876 nan 8.270 nan 0.000 0.585 49 E N 1.892 121.788 120.200 -0.508 0.000 2.494 49 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 49 E C -0.106 176.231 176.600 -0.438 0.000 1.074 49 E CA 0.700 56.809 56.400 -0.485 0.000 0.867 49 E CB 0.046 29.433 29.700 -0.521 0.000 0.924 49 E HN 0.360 nan 8.360 nan 0.000 0.502 50 F N 1.726 121.716 119.950 0.066 0.000 2.313 50 F HA 0.300 4.827 4.527 -0.000 0.000 0.369 50 F C 0.236 176.088 175.800 0.087 0.000 1.109 50 F CA -0.693 57.356 58.000 0.082 0.000 1.132 50 F CB 1.386 40.449 39.000 0.105 0.000 1.291 50 F HN -0.317 nan 8.300 nan 0.000 0.496 51 T N 1.927 116.616 114.554 0.224 0.000 2.771 51 T HA 0.447 4.797 4.350 -0.000 0.000 0.281 51 T C -0.095 174.757 174.700 0.254 0.000 0.982 51 T CA -0.513 61.709 62.100 0.203 0.000 0.978 51 T CB 1.308 70.281 68.868 0.175 0.000 0.930 51 T HN 0.391 nan 8.240 nan 0.000 0.447 52 T N 3.314 118.016 114.554 0.245 0.000 2.824 52 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 52 T C -1.179 173.676 174.700 0.259 0.000 0.993 52 T CA -0.618 61.624 62.100 0.236 0.000 0.967 52 T CB 0.814 69.769 68.868 0.144 0.000 0.960 52 T HN 0.460 nan 8.240 nan 0.000 0.441 53 W N 1.732 123.047 121.300 0.025 0.000 2.781 53 W HA 0.674 5.334 4.660 -0.000 0.000 0.345 53 W C 0.149 176.673 176.519 0.008 0.000 1.085 53 W CA -1.050 56.302 57.345 0.013 0.000 1.198 53 W CB 1.391 30.856 29.460 0.008 0.000 1.423 53 W HN 0.393 nan 8.180 nan 0.000 0.532 54 R N 1.604 122.210 120.500 0.177 0.000 2.664 54 R HA 0.892 5.232 4.340 -0.000 0.000 0.286 54 R C -0.707 175.680 176.300 0.145 0.000 0.967 54 R CA -0.369 55.799 56.100 0.114 0.000 0.933 54 R CB 1.560 31.880 30.300 0.034 0.000 1.146 54 R HN 0.643 nan 8.270 nan 0.000 0.468 55 A N 2.232 125.115 122.820 0.104 0.000 2.529 55 A HA 0.467 4.786 4.320 -0.000 0.000 0.296 55 A C -1.652 175.961 177.584 0.048 0.000 1.205 55 A CA -0.688 51.404 52.037 0.091 0.000 0.671 55 A CB 1.756 20.818 19.000 0.103 0.000 1.301 55 A HN 0.707 nan 8.150 nan 0.000 0.450 56 E N -0.398 119.825 120.200 0.037 0.000 2.234 56 E HA 0.571 4.920 4.350 -0.000 0.000 0.266 56 E C -2.230 174.377 176.600 0.013 0.000 0.877 56 E CA -0.584 55.828 56.400 0.020 0.000 0.758 56 E CB 1.823 31.533 29.700 0.017 0.000 1.170 56 E HN 0.480 nan 8.360 nan 0.000 0.415 57 L N 4.481 125.707 121.223 0.005 0.000 2.376 57 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 57 L C -1.033 175.835 176.870 -0.004 0.000 0.987 57 L CA -0.047 54.793 54.840 -0.001 0.000 0.828 57 L CB 1.396 43.452 42.059 -0.005 0.000 1.249 57 L HN 0.639 nan 8.230 nan 0.000 0.409 58 D N 4.393 124.791 120.400 -0.004 0.000 2.737 58 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 58 D C 1.150 177.449 176.300 -0.003 0.000 1.155 58 D CA 1.596 55.594 54.000 -0.004 0.000 0.667 58 D CB -1.058 39.737 40.800 -0.007 0.000 1.060 58 D HN 1.198 nan 8.370 nan 0.000 0.427 59 G N -1.262 107.537 108.800 -0.001 0.000 2.162 59 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 59 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 59 G C 0.176 175.075 174.900 -0.001 0.000 0.976 59 G CA 0.625 45.725 45.100 -0.000 0.000 0.655 59 G HN 0.362 nan 8.290 nan 0.000 0.533 60 K N 0.963 121.362 120.400 -0.003 0.000 2.221 60 K HA 0.485 4.805 4.320 -0.000 0.000 0.258 60 K C -2.579 174.019 176.600 -0.004 0.000 0.944 60 K CA -2.149 54.135 56.287 -0.005 0.000 0.823 60 K CB 2.593 35.088 32.500 -0.009 0.000 1.113 60 K HN 0.097 nan 8.250 nan 0.000 0.431 61 P HA 0.123 nan 4.420 nan 0.000 0.268 61 P C -0.458 176.838 177.300 -0.007 0.000 1.204 61 P CA -0.234 62.865 63.100 -0.001 0.000 0.768 61 P CB 0.804 32.501 31.700 -0.004 0.000 0.842 62 V N 4.326 124.241 119.914 0.002 0.000 3.007 62 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 62 V C 0.072 176.174 176.094 0.013 0.000 1.120 62 V CA -0.813 61.483 62.300 -0.006 0.000 0.980 62 V CB 2.597 34.418 31.823 -0.004 0.000 1.033 62 V HN 0.403 nan 8.190 nan 0.000 0.429 63 I N 3.005 123.576 120.570 0.000 0.000 2.493 63 I HA 0.551 4.721 4.170 -0.000 0.000 0.298 63 I C -0.436 175.711 176.117 0.050 0.000 0.998 63 I CA -0.595 60.724 61.300 0.032 0.000 1.137 63 I CB 2.016 40.021 38.000 0.009 0.000 1.310 63 I HN 0.269 nan 8.210 nan 0.000 0.445 64 V N 5.043 125.018 119.914 0.102 0.000 2.409 64 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 64 V C -0.453 175.727 176.094 0.143 0.000 1.020 64 V CA -0.501 61.859 62.300 0.101 0.000 0.848 64 V CB 2.013 33.883 31.823 0.079 0.000 0.990 64 V HN 0.891 nan 8.190 nan 0.000 0.430 65 C N 5.031 124.410 119.300 0.132 0.000 2.551 65 C HA 0.695 5.155 4.460 -0.000 0.000 0.332 65 C C 0.466 175.559 174.990 0.171 0.000 1.139 65 C CA -0.389 58.729 59.018 0.168 0.000 1.328 65 C CB 1.051 28.889 27.740 0.163 0.000 1.903 65 C HN 1.048 nan 8.230 nan 0.000 0.459 66 S N 3.299 119.109 115.700 0.183 0.000 2.580 66 S HA 0.405 4.874 4.470 -0.000 0.000 0.274 66 S C 0.903 175.649 174.600 0.243 0.000 1.329 66 S CA 0.376 58.669 58.200 0.154 0.000 1.036 66 S CB 1.357 64.613 63.200 0.093 0.000 0.919 66 S HN 1.044 nan 8.310 nan 0.000 0.515 67 T N -1.313 113.347 114.554 0.177 0.000 3.022 67 T HA 0.520 4.870 4.350 -0.000 0.000 0.250 67 T C 1.183 175.951 174.700 0.113 0.000 1.060 67 T CA 0.257 62.495 62.100 0.229 0.000 1.013 67 T CB -0.906 68.041 68.868 0.133 0.000 0.982 67 T HN 1.902 nan 8.240 nan 0.000 0.508 68 G N 1.547 110.340 108.800 -0.013 0.000 2.855 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.352 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.352 68 G C -0.563 174.317 174.900 -0.034 0.000 1.415 68 G CA -0.500 44.547 45.100 -0.089 0.000 0.871 68 G HN 0.635 nan 8.290 nan 0.000 0.543 69 I N 2.048 122.590 120.570 -0.047 0.000 2.441 69 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 69 I C 1.094 177.204 176.117 -0.011 0.000 1.049 69 I CA 1.159 62.445 61.300 -0.024 0.000 1.381 69 I CB 0.731 38.710 38.000 -0.035 0.000 1.409 69 I HN 1.971 nan 8.210 nan 0.000 0.523 70 G N 3.789 112.592 108.800 0.003 0.000 2.650 70 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.686 70 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.686 70 G C 0.510 175.415 174.900 0.009 0.000 1.205 70 G CA -0.492 44.612 45.100 0.006 0.000 0.781 70 G HN 0.936 nan 8.290 nan 0.000 0.648 71 G N 0.646 109.448 108.800 0.003 0.000 2.442 71 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 71 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 71 G C 0.095 174.999 174.900 0.007 0.000 1.141 71 G CA 2.152 47.251 45.100 -0.000 0.000 0.763 71 G HN 0.668 nan 8.290 nan 0.000 0.554 72 P HA -0.085 nan 4.420 nan 0.000 0.215 72 P C 2.462 179.792 177.300 0.049 0.000 1.157 72 P CA 2.246 65.350 63.100 0.006 0.000 0.863 72 P CB -0.200 31.498 31.700 -0.004 0.000 0.787 73 S N -1.832 113.912 115.700 0.072 0.000 2.383 73 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 73 S C 1.938 176.677 174.600 0.233 0.000 1.026 73 S CA 1.736 60.048 58.200 0.187 0.000 0.981 73 S CB -2.007 61.252 63.200 0.099 0.000 0.818 73 S HN 0.083 nan 8.310 nan 0.000 0.472 74 T N 3.161 117.785 114.554 0.117 0.000 2.665 74 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 74 T C 2.344 177.043 174.700 -0.002 0.000 1.035 74 T CA 2.007 64.144 62.100 0.063 0.000 1.151 74 T CB -0.804 68.068 68.868 0.007 0.000 0.862 74 T HN 0.796 nan 8.240 nan 0.000 0.438 75 S N 1.213 116.917 115.700 0.006 0.000 2.382 75 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 75 S C 2.092 176.693 174.600 0.003 0.000 1.027 75 S CA 0.775 58.980 58.200 0.009 0.000 0.991 75 S CB -0.756 62.537 63.200 0.154 0.000 0.823 75 S HN 0.511 nan 8.310 nan 0.000 0.469 76 I N 2.191 122.751 120.570 -0.016 0.000 2.179 76 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 76 I C 3.138 179.125 176.117 -0.216 0.000 1.088 76 I CA 1.193 62.419 61.300 -0.123 0.000 1.357 76 I CB -0.746 37.104 38.000 -0.250 0.000 1.051 76 I HN 0.446 nan 8.210 nan 0.000 0.409 77 A N 0.442 123.117 122.820 -0.241 0.000 1.877 77 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 77 A C 2.413 179.957 177.584 -0.066 0.000 1.186 77 A CA 1.873 53.776 52.037 -0.223 0.000 0.620 77 A CB -0.989 18.001 19.000 -0.015 0.000 0.822 77 A HN 0.246 nan 8.150 nan 0.000 0.443 78 V N 0.144 119.992 119.914 -0.110 0.000 2.295 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 78 V C 2.621 178.646 176.094 -0.115 0.000 1.049 78 V CA 2.433 64.582 62.300 -0.251 0.000 1.024 78 V CB -0.802 30.676 31.823 -0.575 0.000 0.648 78 V HN 0.747 nan 8.190 nan 0.000 0.447 79 E N 1.013 121.165 120.200 -0.080 0.000 2.038 79 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 79 E C 2.088 178.713 176.600 0.042 0.000 1.000 79 E CA 2.145 58.548 56.400 0.006 0.000 0.803 79 E CB -0.321 29.411 29.700 0.055 0.000 0.750 79 E HN 0.689 nan 8.360 nan 0.000 0.448 80 E N -0.183 120.029 120.200 0.020 0.000 2.107 80 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 80 E C 2.314 178.948 176.600 0.056 0.000 0.982 80 E CA 0.845 57.264 56.400 0.030 0.000 0.809 80 E CB -0.121 29.575 29.700 -0.006 0.000 0.756 80 E HN 0.302 nan 8.360 nan 0.000 0.459 81 L N 0.735 122.014 121.223 0.093 0.000 2.046 81 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 81 L C 2.613 179.586 176.870 0.172 0.000 1.077 81 L CA 1.000 55.930 54.840 0.149 0.000 0.747 81 L CB -0.482 41.741 42.059 0.274 0.000 0.896 81 L HN 0.147 nan 8.230 nan 0.000 0.432 82 A N -0.454 122.515 122.820 0.248 0.000 1.902 82 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 82 A C 2.204 179.851 177.584 0.105 0.000 1.181 82 A CA 1.557 53.720 52.037 0.209 0.000 0.623 82 A CB -0.472 18.644 19.000 0.193 0.000 0.818 82 A HN 0.486 nan 8.150 nan 0.000 0.443 83 Q N -0.650 119.200 119.800 0.083 0.000 2.170 83 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 83 Q C 1.557 177.584 176.000 0.044 0.000 0.976 83 Q CA 1.076 56.913 55.803 0.057 0.000 0.858 83 Q CB -0.256 28.512 28.738 0.051 0.000 0.907 83 Q HN 0.668 nan 8.270 nan 0.000 0.433 84 L N -0.982 120.268 121.223 0.046 0.000 2.599 84 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 84 L C 1.133 178.013 176.870 0.016 0.000 1.141 84 L CA 0.487 55.344 54.840 0.028 0.000 0.877 84 L CB 0.121 42.196 42.059 0.026 0.000 1.009 84 L HN 0.428 nan 8.230 nan 0.000 0.447 85 G N -0.432 108.381 108.800 0.022 0.000 2.201 85 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.212 85 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.212 85 G C 0.293 175.178 174.900 -0.025 0.000 0.994 85 G CA -0.637 44.465 45.100 0.004 0.000 0.644 85 G HN 0.076 nan 8.290 nan 0.000 0.508 86 I N 1.088 121.629 120.570 -0.049 0.000 2.618 86 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 86 I C 1.366 177.385 176.117 -0.162 0.000 1.146 86 I CA 0.400 61.581 61.300 -0.198 0.000 1.425 86 I CB 0.958 38.724 38.000 -0.391 0.000 1.383 86 I HN 0.093 nan 8.210 nan 0.000 0.562 87 R N 2.940 123.318 120.500 -0.203 0.000 2.469 87 R HA 0.197 4.537 4.340 -0.000 0.000 0.250 87 R C -0.186 176.085 176.300 -0.049 0.000 0.909 87 R CA 0.249 56.323 56.100 -0.044 0.000 1.050 87 R CB 0.590 30.883 30.300 -0.012 0.000 1.256 87 R HN 0.542 nan 8.270 nan 0.000 0.550 88 T N 1.096 115.487 114.554 -0.270 0.000 2.848 88 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 88 T C -1.108 173.372 174.700 -0.367 0.000 0.995 88 T CA -0.272 61.739 62.100 -0.149 0.000 0.970 88 T CB 1.329 70.144 68.868 -0.089 0.000 0.976 88 T HN -0.177 nan 8.240 nan 0.000 0.441 89 F N 2.559 122.507 119.950 -0.004 0.000 2.518 89 F HA 0.574 5.101 4.527 -0.000 0.000 0.323 89 F C -0.368 175.430 175.800 -0.004 0.000 1.129 89 F CA -1.052 56.946 58.000 -0.004 0.000 0.920 89 F CB 1.450 40.443 39.000 -0.012 0.000 1.160 89 F HN 0.217 nan 8.300 nan 0.000 0.440 90 L N 4.182 125.489 121.223 0.141 0.000 2.318 90 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 90 L C -0.054 176.868 176.870 0.086 0.000 1.008 90 L CA -0.682 54.210 54.840 0.087 0.000 0.846 90 L CB 1.714 43.796 42.059 0.038 0.000 1.220 90 L HN 0.598 nan 8.230 nan 0.000 0.423 91 R N 4.181 124.727 120.500 0.077 0.000 2.390 91 R HA 0.456 4.795 4.340 -0.000 0.000 0.291 91 R C -0.870 175.453 176.300 0.040 0.000 1.070 91 R CA -0.346 55.789 56.100 0.060 0.000 1.014 91 R CB 1.139 31.466 30.300 0.045 0.000 1.007 91 R HN 0.535 nan 8.270 nan 0.000 0.466 92 I N 4.572 125.163 120.570 0.035 0.000 2.410 92 I HA 0.519 4.689 4.170 -0.000 0.000 0.286 92 I C -0.811 175.319 176.117 0.022 0.000 1.009 92 I CA -0.086 61.229 61.300 0.025 0.000 1.111 92 I CB 1.226 39.237 38.000 0.019 0.000 1.262 92 I HN 0.882 nan 8.210 nan 0.000 0.443 93 G N 4.765 113.578 108.800 0.021 0.000 3.015 93 G HA2 0.713 4.673 3.960 -0.000 0.000 0.281 93 G HA3 0.713 4.673 3.960 -0.000 0.000 0.281 93 G C -0.966 173.946 174.900 0.021 0.000 1.386 93 G CA -0.423 44.690 45.100 0.020 0.000 0.959 93 G HN 0.588 nan 8.290 nan 0.000 0.522 94 T N -2.127 112.442 114.554 0.024 0.000 2.912 94 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 94 T C -0.163 174.560 174.700 0.037 0.000 1.030 94 T CA -0.286 61.830 62.100 0.027 0.000 1.020 94 T CB 1.741 70.625 68.868 0.027 0.000 1.056 94 T HN 1.267 nan 8.240 nan 0.000 0.480 95 T N -1.746 112.828 114.554 0.033 0.000 2.853 95 T HA 0.722 5.072 4.350 -0.000 0.000 0.311 95 T C -0.175 174.540 174.700 0.025 0.000 1.307 95 T CA -0.917 61.202 62.100 0.032 0.000 1.019 95 T CB 1.421 70.297 68.868 0.013 0.000 1.264 95 T HN 1.073 nan 8.240 nan 0.000 0.497 96 G N 0.242 109.059 108.800 0.027 0.000 2.370 96 G HA2 0.644 4.604 3.960 -0.000 0.000 0.317 96 G HA3 0.644 4.604 3.960 -0.000 0.000 0.317 96 G C 0.073 174.972 174.900 -0.002 0.000 1.162 96 G CA -0.535 44.575 45.100 0.016 0.000 0.922 96 G HN 1.110 nan 8.290 nan 0.000 0.454 97 A N 2.176 124.971 122.820 -0.042 0.000 2.371 97 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 97 A C 1.014 178.549 177.584 -0.082 0.000 1.089 97 A CA -0.410 51.569 52.037 -0.097 0.000 0.794 97 A CB 0.256 19.168 19.000 -0.146 0.000 1.029 97 A HN 1.321 nan 8.150 nan 0.000 0.488 98 I N -2.266 118.232 120.570 -0.120 0.000 4.050 98 I HA 0.282 4.452 4.170 -0.000 0.000 0.327 98 I C -0.369 175.695 176.117 -0.087 0.000 1.473 98 I CA -0.331 60.922 61.300 -0.078 0.000 1.124 98 I CB 0.242 38.188 38.000 -0.089 0.000 1.129 98 I HN 0.318 nan 8.210 nan 0.000 0.428 99 Q N 1.786 121.488 119.800 -0.162 0.000 2.312 99 Q HA 0.427 4.767 4.340 -0.000 0.000 0.263 99 Q C -2.033 173.843 176.000 -0.206 0.000 0.995 99 Q CA -1.934 53.762 55.803 -0.178 0.000 0.853 99 Q CB 2.156 30.697 28.738 -0.328 0.000 1.300 99 Q HN -0.042 nan 8.270 nan 0.000 0.448 100 P HA -0.164 nan 4.420 nan 0.000 0.218 100 P C 0.674 177.950 177.300 -0.041 0.000 1.148 100 P CA 1.556 64.638 63.100 -0.030 0.000 0.822 100 P CB 0.100 31.824 31.700 0.039 0.000 0.784 101 H N -2.583 116.459 119.070 -0.047 0.000 2.547 101 H HA 0.221 4.777 4.556 -0.000 0.000 0.266 101 H C 0.476 175.762 175.328 -0.070 0.000 0.988 101 H CA -0.142 55.887 56.048 -0.031 0.000 1.147 101 H CB -0.932 28.827 29.762 -0.005 0.000 1.365 101 H HN 0.072 nan 8.280 nan 0.000 0.589 102 I N 2.280 122.521 120.570 -0.549 0.000 2.321 102 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 102 I C -0.362 175.634 176.117 -0.202 0.000 0.998 102 I CA -0.692 60.301 61.300 -0.512 0.000 1.227 102 I CB 0.861 38.423 38.000 -0.730 0.000 1.368 102 I HN 0.279 nan 8.210 nan 0.000 0.466 103 N N 4.915 123.578 118.700 -0.062 0.000 2.492 103 N HA 0.310 5.050 4.740 -0.000 0.000 0.289 103 N C -0.467 175.026 175.510 -0.028 0.000 1.133 103 N CA -0.563 52.471 53.050 -0.028 0.000 0.961 103 N CB 2.128 40.621 38.487 0.009 0.000 1.186 103 N HN 0.168 nan 8.380 nan 0.000 0.493 104 V N 1.044 120.942 119.914 -0.026 0.000 2.540 104 V HA 0.232 4.352 4.120 -0.000 0.000 0.297 104 V C 1.471 177.549 176.094 -0.028 0.000 1.024 104 V CA 1.483 63.769 62.300 -0.023 0.000 1.105 104 V CB 0.186 32.001 31.823 -0.014 0.000 0.938 104 V HN 1.049 nan 8.190 nan 0.000 0.482 105 G N 3.985 112.763 108.800 -0.037 0.000 2.232 105 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 105 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 105 G C -0.042 174.794 174.900 -0.107 0.000 0.996 105 G CA -0.010 45.046 45.100 -0.073 0.000 0.626 105 G HN 0.661 nan 8.290 nan 0.000 0.509 106 D N 0.379 120.753 120.400 -0.044 0.000 2.357 106 D HA 0.491 5.131 4.640 -0.000 0.000 0.242 106 D C 0.854 177.157 176.300 0.006 0.000 1.153 106 D CA 0.692 54.692 54.000 -0.001 0.000 0.918 106 D CB 1.775 42.657 40.800 0.137 0.000 1.181 106 D HN 0.997 nan 8.370 nan 0.000 0.435 107 V N -1.042 118.888 119.914 0.026 0.000 2.555 107 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 107 V C -0.640 175.499 176.094 0.076 0.000 1.038 107 V CA -0.853 61.469 62.300 0.037 0.000 0.887 107 V CB 1.380 33.222 31.823 0.032 0.000 0.991 107 V HN 0.326 nan 8.190 nan 0.000 0.434 108 L N 4.747 126.006 121.223 0.059 0.000 2.341 108 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 108 L C -0.678 176.214 176.870 0.038 0.000 1.005 108 L CA -0.863 54.016 54.840 0.066 0.000 0.818 108 L CB 2.103 44.183 42.059 0.035 0.000 1.259 108 L HN 0.518 nan 8.230 nan 0.000 0.418 109 V N 1.634 121.571 119.914 0.038 0.000 2.398 109 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 109 V C 0.260 176.364 176.094 0.017 0.000 1.026 109 V CA -0.405 61.907 62.300 0.019 0.000 0.868 109 V CB 1.752 33.579 31.823 0.007 0.000 0.982 109 V HN 0.736 nan 8.190 nan 0.000 0.443 110 T N 3.378 117.937 114.554 0.008 0.000 2.728 110 T HA 0.188 4.538 4.350 -0.000 0.000 0.296 110 T C 1.334 176.039 174.700 0.007 0.000 0.940 110 T CA 0.225 62.327 62.100 0.003 0.000 1.013 110 T CB 1.140 70.005 68.868 -0.005 0.000 0.912 110 T HN 0.980 nan 8.240 nan 0.000 0.484 111 T N 0.756 115.317 114.554 0.012 0.000 2.978 111 T HA 0.461 4.811 4.350 -0.000 0.000 0.262 111 T C 0.720 175.431 174.700 0.019 0.000 1.063 111 T CA 0.324 62.437 62.100 0.022 0.000 1.140 111 T CB 0.148 69.035 68.868 0.032 0.000 0.886 111 T HN 0.760 nan 8.240 nan 0.000 0.470 112 A N -0.147 122.674 122.820 0.003 0.000 2.586 112 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 112 A C -1.081 176.487 177.584 -0.027 0.000 1.062 112 A CA -0.853 51.181 52.037 -0.004 0.000 0.666 112 A CB 1.125 20.123 19.000 -0.004 0.000 1.281 112 A HN 0.217 nan 8.150 nan 0.000 0.421 113 S N -0.381 115.300 115.700 -0.032 0.000 2.536 113 S HA 0.611 5.081 4.470 -0.000 0.000 0.298 113 S C -0.407 174.139 174.600 -0.089 0.000 1.083 113 S CA -0.567 57.594 58.200 -0.066 0.000 0.995 113 S CB 1.722 64.894 63.200 -0.048 0.000 1.058 113 S HN 0.939 nan 8.310 nan 0.000 0.488 114 V N 3.056 122.863 119.914 -0.177 0.000 2.521 114 V HA 0.181 4.301 4.120 -0.000 0.000 0.286 114 V C 0.562 176.571 176.094 -0.141 0.000 1.034 114 V CA -0.001 62.157 62.300 -0.236 0.000 1.045 114 V CB -0.011 31.467 31.823 -0.575 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.286 125.756 120.500 -0.049 0.000 2.891 115 R HA 0.324 4.664 4.340 -0.000 0.000 0.248 115 R C 0.056 176.395 176.300 0.066 0.000 1.439 115 R CA -0.128 55.985 56.100 0.020 0.000 1.288 115 R CB 0.047 30.384 30.300 0.061 0.000 1.212 115 R HN 0.664 nan 8.270 nan 0.000 0.605 116 L N 2.284 123.549 121.223 0.072 0.000 2.851 116 L HA 0.137 4.477 4.340 -0.000 0.000 0.237 116 L C 0.200 177.160 176.870 0.150 0.000 1.257 116 L CA -0.220 54.733 54.840 0.187 0.000 1.061 116 L CB -0.660 41.547 42.059 0.247 0.000 1.372 116 L HN 0.518 nan 8.230 nan 0.000 0.493 117 D N -1.412 119.049 120.400 0.101 0.000 2.467 117 D HA 0.288 4.928 4.640 -0.000 0.000 0.245 117 D C 0.760 177.104 176.300 0.072 0.000 1.038 117 D CA -0.427 53.615 54.000 0.071 0.000 1.038 117 D CB 1.968 42.793 40.800 0.041 0.000 1.278 117 D HN -0.065 nan 8.370 nan 0.000 0.564 118 G N -0.826 107.998 108.800 0.040 0.000 2.608 118 G HA2 0.180 4.140 3.960 -0.000 0.000 0.210 118 G HA3 0.180 4.140 3.960 -0.000 0.000 0.210 118 G C 1.318 176.194 174.900 -0.040 0.000 1.139 118 G CA 0.600 45.720 45.100 0.032 0.000 0.812 118 G HN 0.615 nan 8.290 nan 0.000 0.529 119 A N 1.723 124.479 122.820 -0.107 0.000 1.969 119 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 119 A C 2.682 180.324 177.584 0.097 0.000 1.169 119 A CA 2.345 54.270 52.037 -0.186 0.000 0.635 119 A CB -0.674 18.286 19.000 -0.067 0.000 0.810 119 A HN 0.688 nan 8.150 nan 0.000 0.445 120 S N 0.353 116.136 115.700 0.138 0.000 2.400 120 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 120 S C 1.748 176.491 174.600 0.239 0.000 1.025 120 S CA 1.517 59.845 58.200 0.213 0.000 0.993 120 S CB -0.805 62.468 63.200 0.122 0.000 0.808 120 S HN 0.464 nan 8.310 nan 0.000 0.478 121 L N 0.845 122.186 121.223 0.197 0.000 2.265 121 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 121 L C 2.377 179.350 176.870 0.171 0.000 1.117 121 L CA 1.227 56.176 54.840 0.182 0.000 0.782 121 L CB -0.772 41.396 42.059 0.182 0.000 0.914 121 L HN 0.511 nan 8.230 nan 0.000 0.441 122 H N -1.817 117.200 119.070 -0.088 0.000 2.556 122 H HA 0.006 4.562 4.556 -0.000 0.000 0.268 122 H C 1.296 176.254 175.328 -0.617 0.000 0.996 122 H CA 0.514 56.363 56.048 -0.331 0.000 1.157 122 H CB 0.361 29.877 29.762 -0.410 0.000 1.355 122 H HN 0.353 nan 8.280 nan 0.000 0.597 123 F N -0.271 119.700 119.950 0.035 0.000 2.667 123 F HA 0.432 4.959 4.527 -0.000 0.000 0.288 123 F C 0.857 176.566 175.800 -0.152 0.000 1.086 123 F CA -0.006 57.954 58.000 -0.067 0.000 1.297 123 F CB 1.036 39.978 39.000 -0.096 0.000 1.059 123 F HN -0.033 nan 8.300 nan 0.000 0.624 124 A N 0.334 123.173 122.820 0.031 0.000 2.589 124 A HA 0.632 4.952 4.320 -0.000 0.000 0.296 124 A C -2.814 174.791 177.584 0.035 0.000 1.062 124 A CA -1.388 50.596 52.037 -0.087 0.000 0.686 124 A CB 0.694 19.444 19.000 -0.418 0.000 1.282 124 A HN -0.180 nan 8.150 nan 0.000 0.404 125 P HA 0.181 nan 4.420 nan 0.000 0.273 125 P C 0.855 178.237 177.300 0.136 0.000 1.250 125 P CA -0.362 62.790 63.100 0.087 0.000 0.793 125 P CB 0.684 32.430 31.700 0.077 0.000 1.011 126 L N 1.245 122.536 121.223 0.114 0.000 2.127 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 126 L C 2.219 179.169 176.870 0.133 0.000 1.089 126 L CA 1.830 56.743 54.840 0.121 0.000 0.757 126 L CB -1.316 40.801 42.059 0.097 0.000 0.899 126 L HN 0.445 nan 8.230 nan 0.000 0.434 127 E N -1.006 119.270 120.200 0.127 0.000 2.338 127 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 127 E C 0.750 177.424 176.600 0.124 0.000 1.007 127 E CA 0.142 56.606 56.400 0.106 0.000 0.849 127 E CB -0.767 28.984 29.700 0.085 0.000 0.774 127 E HN 0.406 nan 8.360 nan 0.000 0.506 128 F N 4.217 124.190 119.950 0.038 0.000 2.484 128 F HA 0.209 4.735 4.527 -0.000 0.000 0.360 128 F C -2.013 173.807 175.800 0.032 0.000 1.101 128 F CA -2.605 55.417 58.000 0.037 0.000 1.251 128 F CB 0.696 39.723 39.000 0.045 0.000 1.132 128 F HN -0.159 nan 8.300 nan 0.000 0.570 129 P HA 0.179 nan 4.420 nan 0.000 0.286 129 P C -1.272 176.079 177.300 0.085 0.000 1.269 129 P CA -0.423 62.621 63.100 -0.092 0.000 0.787 129 P CB 1.294 32.869 31.700 -0.208 0.000 0.920 130 A N 4.088 126.972 122.820 0.107 0.000 3.048 130 A HA 0.243 4.563 4.320 -0.000 0.000 0.264 130 A C 0.301 177.920 177.584 0.058 0.000 1.796 130 A CA -0.287 51.816 52.037 0.109 0.000 1.445 130 A CB -0.982 18.058 19.000 0.065 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.845 121.797 119.914 0.064 0.000 2.472 131 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 131 V C 0.652 176.779 176.094 0.056 0.000 1.037 131 V CA -0.216 62.107 62.300 0.037 0.000 0.908 131 V CB 1.334 33.159 31.823 0.003 0.000 0.985 131 V HN 0.904 nan 8.190 nan 0.000 0.454 132 A N 4.298 127.147 122.820 0.048 0.000 2.332 132 A HA 0.369 4.689 4.320 -0.000 0.000 0.258 132 A C 0.091 177.721 177.584 0.076 0.000 1.087 132 A CA -0.188 51.880 52.037 0.052 0.000 0.802 132 A CB 0.120 19.141 19.000 0.035 0.000 1.042 132 A HN 1.031 nan 8.150 nan 0.000 0.489 133 D N 0.031 120.477 120.400 0.077 0.000 2.424 133 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 133 D C 0.702 177.070 176.300 0.113 0.000 1.134 133 D CA 0.097 54.158 54.000 0.102 0.000 0.881 133 D CB 0.138 40.990 40.800 0.087 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.908 122.869 119.950 0.019 0.000 2.171 134 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 134 F C 1.768 177.576 175.800 0.015 0.000 1.090 134 F CA 1.406 59.414 58.000 0.014 0.000 1.293 134 F CB 0.163 39.169 39.000 0.010 0.000 1.013 134 F HN 0.533 nan 8.300 nan 0.000 0.486 135 E N -0.566 119.625 120.200 -0.015 0.000 2.072 135 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 135 E C 2.343 178.866 176.600 -0.129 0.000 0.985 135 E CA 1.400 57.737 56.400 -0.105 0.000 0.801 135 E CB -0.510 29.206 29.700 0.028 0.000 0.750 135 E HN 0.443 nan 8.360 nan 0.000 0.452 136 C N 0.681 119.944 119.300 -0.062 0.000 2.446 136 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 136 C C 2.896 177.837 174.990 -0.081 0.000 1.275 136 C CA 1.042 60.033 59.018 -0.046 0.000 1.727 136 C CB -0.899 26.843 27.740 0.003 0.000 2.010 136 C HN 0.497 nan 8.230 nan 0.000 0.486 137 T N 0.679 115.168 114.554 -0.108 0.000 2.708 137 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 137 T C 1.823 176.413 174.700 -0.185 0.000 1.037 137 T CA 2.196 64.224 62.100 -0.119 0.000 1.146 137 T CB -0.575 68.231 68.868 -0.104 0.000 0.865 137 T HN 0.581 nan 8.240 nan 0.000 0.435 138 T N 2.029 116.381 114.554 -0.337 0.000 2.720 138 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 138 T C 2.365 176.958 174.700 -0.177 0.000 1.037 138 T CA 1.288 63.187 62.100 -0.334 0.000 1.144 138 T CB -0.567 67.990 68.868 -0.519 0.000 0.864 138 T HN 0.447 nan 8.240 nan 0.000 0.444 139 A N 0.891 123.626 122.820 -0.141 0.000 1.933 139 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 139 A C 2.301 179.848 177.584 -0.061 0.000 1.175 139 A CA 1.122 53.109 52.037 -0.083 0.000 0.628 139 A CB -0.742 18.220 19.000 -0.062 0.000 0.814 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -0.762 120.425 121.223 -0.060 0.000 2.056 140 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 140 L C 2.526 179.374 176.870 -0.035 0.000 1.078 140 L CA 0.948 55.766 54.840 -0.037 0.000 0.749 140 L CB -0.505 41.538 42.059 -0.027 0.000 0.901 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.170 119.713 119.914 -0.052 0.000 2.307 141 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 141 V C 2.367 178.438 176.094 -0.039 0.000 1.045 141 V CA 1.782 64.055 62.300 -0.044 0.000 1.024 141 V CB -0.441 31.349 31.823 -0.055 0.000 0.651 141 V HN 0.443 nan 8.190 nan 0.000 0.449 142 E N 0.259 120.429 120.200 -0.049 0.000 2.077 142 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 142 E C 2.328 178.912 176.600 -0.027 0.000 0.989 142 E CA 1.335 57.712 56.400 -0.038 0.000 0.800 142 E CB -0.361 29.313 29.700 -0.043 0.000 0.746 142 E HN 0.595 nan 8.360 nan 0.000 0.452 143 A N 1.427 124.231 122.820 -0.028 0.000 1.933 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 143 A C 2.376 179.954 177.584 -0.010 0.000 1.175 143 A CA 1.730 53.755 52.037 -0.020 0.000 0.628 143 A CB -0.621 18.367 19.000 -0.020 0.000 0.814 143 A HN 0.303 nan 8.150 nan 0.000 0.444 144 A N -0.472 122.345 122.820 -0.005 0.000 1.902 144 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 144 A C 2.391 179.981 177.584 0.011 0.000 1.181 144 A CA 2.748 54.793 52.037 0.013 0.000 0.623 144 A CB -0.900 18.104 19.000 0.008 0.000 0.818 144 A HN 0.706 nan 8.150 nan 0.000 0.443 145 K N -0.538 119.859 120.400 -0.005 0.000 2.097 145 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 145 K C 2.364 178.961 176.600 -0.004 0.000 1.049 145 K CA 2.018 58.300 56.287 -0.007 0.000 0.933 145 K CB -1.365 31.127 32.500 -0.014 0.000 0.717 145 K HN 0.507 nan 8.250 nan 0.000 0.442 146 S N 0.461 116.156 115.700 -0.009 0.000 2.383 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 146 S C 1.859 176.451 174.600 -0.013 0.000 1.030 146 S CA 1.697 59.890 58.200 -0.012 0.000 1.002 146 S CB -0.472 62.717 63.200 -0.018 0.000 0.829 146 S HN 0.736 nan 8.310 nan 0.000 0.467 147 I N -2.521 118.043 120.570 -0.009 0.000 3.956 147 I HA 0.465 4.635 4.170 -0.000 0.000 0.333 147 I C 1.080 177.214 176.117 0.028 0.000 1.302 147 I CA 0.454 61.743 61.300 -0.019 0.000 1.122 147 I CB -0.176 37.780 38.000 -0.073 0.000 1.013 147 I HN 0.321 nan 8.210 nan 0.000 0.405 148 G N 1.928 110.753 108.800 0.042 0.000 2.198 148 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 148 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 148 G C 0.356 175.315 174.900 0.098 0.000 1.042 148 G CA 0.127 45.258 45.100 0.051 0.000 0.791 148 G HN 0.958 nan 8.290 nan 0.000 0.502 149 A N -0.364 122.543 122.820 0.145 0.000 2.366 149 A HA 0.716 5.035 4.320 -0.000 0.000 0.249 149 A C 0.908 178.481 177.584 -0.018 0.000 1.084 149 A CA 0.811 52.914 52.037 0.110 0.000 0.794 149 A CB 0.425 19.517 19.000 0.153 0.000 1.034 149 A HN 0.849 nan 8.150 nan 0.000 0.491 150 T N 2.450 116.956 114.554 -0.079 0.000 2.752 150 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 150 T C -0.047 174.561 174.700 -0.153 0.000 0.923 150 T CA 0.461 62.495 62.100 -0.109 0.000 1.112 150 T CB 0.032 68.855 68.868 -0.075 0.000 0.884 150 T HN 0.621 nan 8.240 nan 0.000 0.525 151 T N 4.664 119.069 114.554 -0.248 0.000 2.841 151 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 151 T C -0.640 173.828 174.700 -0.387 0.000 1.000 151 T CA -0.811 61.168 62.100 -0.202 0.000 0.977 151 T CB 0.953 69.767 68.868 -0.090 0.000 0.979 151 T HN 0.553 nan 8.240 nan 0.000 0.446 152 H N 0.821 119.898 119.070 0.011 0.000 2.572 152 H HA 0.621 5.177 4.556 -0.000 0.000 0.359 152 H C -1.036 174.301 175.328 0.015 0.000 1.134 152 H CA -0.685 55.380 56.048 0.027 0.000 1.187 152 H CB 2.080 31.865 29.762 0.038 0.000 1.597 152 H HN 0.273 nan 8.280 nan 0.000 0.524 153 V N 1.857 121.847 119.914 0.128 0.000 2.487 153 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 153 V C 0.428 176.563 176.094 0.069 0.000 1.028 153 V CA -0.245 62.097 62.300 0.070 0.000 0.860 153 V CB 1.380 33.226 31.823 0.038 0.000 0.991 153 V HN 1.111 nan 8.190 nan 0.000 0.427 154 G N 3.189 112.017 108.800 0.046 0.000 2.356 154 G HA2 0.418 4.378 3.960 -0.000 0.000 0.281 154 G HA3 0.418 4.378 3.960 -0.000 0.000 0.281 154 G C -1.479 173.424 174.900 0.005 0.000 1.246 154 G CA -0.408 44.711 45.100 0.032 0.000 0.889 154 G HN 0.495 nan 8.290 nan 0.000 0.486 155 V N 0.672 120.580 119.914 -0.010 0.000 2.567 155 V HA 0.665 4.785 4.120 -0.000 0.000 0.289 155 V C 0.308 176.353 176.094 -0.080 0.000 1.049 155 V CA -0.045 62.230 62.300 -0.041 0.000 0.969 155 V CB 1.400 33.198 31.823 -0.042 0.000 0.995 155 V HN 0.779 nan 8.190 nan 0.000 0.471 156 T N 3.227 117.719 114.554 -0.104 0.000 2.863 156 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 156 T C -0.218 174.358 174.700 -0.207 0.000 1.009 156 T CA -0.301 61.717 62.100 -0.137 0.000 0.989 156 T CB 1.678 70.498 68.868 -0.081 0.000 1.004 156 T HN 0.908 nan 8.240 nan 0.000 0.455 157 A N 2.053 124.698 122.820 -0.291 0.000 2.260 157 A HA 0.653 4.973 4.320 -0.000 0.000 0.308 157 A C 0.237 177.758 177.584 -0.104 0.000 1.254 157 A CA -0.472 51.352 52.037 -0.354 0.000 0.874 157 A CB 0.502 19.111 19.000 -0.652 0.000 1.153 157 A HN 0.620 nan 8.150 nan 0.000 0.527 158 S N 1.993 117.645 115.700 -0.080 0.000 2.498 158 S HA 0.538 5.008 4.470 -0.000 0.000 0.324 158 S C -0.172 174.439 174.600 0.019 0.000 1.071 158 S CA -0.335 57.860 58.200 -0.009 0.000 1.113 158 S CB 0.477 63.664 63.200 -0.020 0.000 0.976 158 S HN 0.929 nan 8.310 nan 0.000 0.462 159 S N 3.244 118.959 115.700 0.025 0.000 2.472 159 S HA 0.353 4.823 4.470 -0.000 0.000 0.303 159 S C 0.415 175.005 174.600 -0.017 0.000 1.099 159 S CA -0.634 57.564 58.200 -0.003 0.000 1.077 159 S CB 1.154 64.296 63.200 -0.097 0.000 1.031 159 S HN 0.727 nan 8.310 nan 0.000 0.487 160 D N 2.373 122.769 120.400 -0.005 0.000 2.371 160 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 160 D C 0.159 176.448 176.300 -0.018 0.000 0.986 160 D CA 0.972 54.971 54.000 -0.001 0.000 0.899 160 D CB 0.252 41.066 40.800 0.022 0.000 0.902 160 D HN 0.465 nan 8.370 nan 0.000 0.530 161 T N -1.077 113.436 114.554 -0.069 0.000 2.907 161 T HA 0.193 4.543 4.350 -0.000 0.000 0.292 161 T C 0.327 174.970 174.700 -0.095 0.000 1.043 161 T CA -0.706 61.361 62.100 -0.054 0.000 1.003 161 T CB 1.733 70.548 68.868 -0.087 0.000 1.084 161 T HN -0.170 nan 8.240 nan 0.000 0.483 162 F N 0.527 120.351 119.950 -0.210 0.000 2.416 162 F HA 0.175 4.702 4.527 -0.000 0.000 0.296 162 F C 0.842 176.314 175.800 -0.547 0.000 1.099 162 F CA 1.041 58.798 58.000 -0.405 0.000 1.427 162 F CB 0.062 38.755 39.000 -0.512 0.000 1.079 162 F HN 0.660 nan 8.300 nan 0.000 0.536 163 Y N 0.595 120.838 120.300 -0.095 0.000 2.414 163 Y HA 0.158 4.708 4.550 -0.000 0.000 0.248 163 Y C -0.462 175.255 175.900 -0.305 0.000 1.054 163 Y CA 0.344 58.347 58.100 -0.162 0.000 1.156 163 Y CB -1.800 36.654 38.460 -0.011 0.000 1.051 163 Y HN -0.260 nan 8.280 nan 0.000 0.485 164 P HA -0.097 nan 4.420 nan 0.000 0.218 164 P C 1.427 178.422 177.300 -0.507 0.000 1.149 164 P CA 2.144 65.090 63.100 -0.256 0.000 0.817 164 P CB -0.214 31.395 31.700 -0.153 0.000 0.785 165 G N 0.098 108.502 108.800 -0.661 0.000 2.509 165 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 165 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 165 G C 1.323 175.816 174.900 -0.679 0.000 1.124 165 G CA 0.284 44.776 45.100 -1.013 0.000 0.776 165 G HN 0.389 nan 8.290 nan 0.000 0.547 166 Q N -0.500 118.863 119.800 -0.728 0.000 2.189 166 Q HA 0.214 4.554 4.340 -0.000 0.000 0.221 166 Q C 0.011 175.672 176.000 -0.565 0.000 0.848 166 Q CA -0.279 54.836 55.803 -1.146 0.000 1.007 166 Q CB 0.461 28.388 28.738 -1.352 0.000 1.116 166 Q HN 0.586 nan 8.270 nan 0.000 0.481 167 E N 1.776 121.773 120.200 -0.338 0.000 2.269 167 E HA -0.239 4.111 4.350 -0.000 0.000 0.223 167 E C -0.890 175.527 176.600 -0.306 0.000 1.244 167 E CA 0.162 56.411 56.400 -0.250 0.000 0.713 167 E CB -0.304 29.394 29.700 -0.003 0.000 1.178 167 E HN 0.344 nan 8.360 nan 0.000 0.370 168 R N 0.060 120.363 120.500 -0.328 0.000 2.297 168 R HA 0.193 4.533 4.340 -0.000 0.000 0.308 168 R C 0.196 176.344 176.300 -0.253 0.000 1.029 168 R CA -0.157 55.842 56.100 -0.168 0.000 0.929 168 R CB 0.497 30.769 30.300 -0.046 0.000 1.046 168 R HN 0.216 nan 8.270 nan 0.000 0.461 169 Y N 0.019 120.351 120.300 0.054 0.000 2.467 169 Y HA 0.007 4.557 4.550 -0.000 0.000 0.250 169 Y C 0.603 176.531 175.900 0.047 0.000 1.155 169 Y CA -0.402 57.724 58.100 0.043 0.000 1.249 169 Y CB 0.447 38.922 38.460 0.025 0.000 1.146 169 Y HN 0.547 nan 8.280 nan 0.000 0.524 170 D N 1.063 121.581 120.400 0.196 0.000 2.801 170 D HA 0.061 4.701 4.640 -0.000 0.000 0.232 170 D C 0.143 176.500 176.300 0.095 0.000 1.128 170 D CA 0.165 54.257 54.000 0.153 0.000 1.003 170 D CB -0.512 40.388 40.800 0.167 0.000 1.110 170 D HN 0.224 nan 8.370 nan 0.000 0.477 171 T N -3.846 110.730 114.554 0.037 0.000 2.838 171 T HA 0.239 4.589 4.350 -0.000 0.000 0.292 171 T C 0.815 175.518 174.700 0.006 0.000 1.113 171 T CA -0.996 61.069 62.100 -0.059 0.000 1.008 171 T CB 0.965 69.773 68.868 -0.099 0.000 1.259 171 T HN 0.096 nan 8.240 nan 0.000 0.520 172 Y N 1.648 121.879 120.300 -0.116 0.000 2.081 172 Y HA -0.216 4.334 4.550 -0.000 0.000 0.280 172 Y C 2.694 178.574 175.900 -0.034 0.000 1.163 172 Y CA 2.766 60.825 58.100 -0.069 0.000 1.135 172 Y CB -0.284 38.127 38.460 -0.081 0.000 0.970 172 Y HN 0.759 nan 8.280 nan 0.000 0.498 173 S N -0.921 114.663 115.700 -0.194 0.000 2.478 173 S HA 0.162 4.632 4.470 -0.000 0.000 0.222 173 S C 1.705 176.238 174.600 -0.113 0.000 1.008 173 S CA 0.502 58.546 58.200 -0.260 0.000 0.928 173 S CB -0.283 62.864 63.200 -0.088 0.000 0.781 173 S HN 1.025 nan 8.310 nan 0.000 0.518 174 G N 2.345 111.127 108.800 -0.030 0.000 2.179 174 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 174 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 174 G C -0.006 174.988 174.900 0.157 0.000 1.010 174 G CA 0.537 45.675 45.100 0.063 0.000 0.736 174 G HN 1.015 nan 8.290 nan 0.000 0.513 175 R N -1.929 118.635 120.500 0.108 0.000 2.867 175 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 175 R C -1.332 174.996 176.300 0.047 0.000 1.014 175 R CA -0.999 55.195 56.100 0.157 0.000 0.946 175 R CB 1.934 32.297 30.300 0.104 0.000 1.208 175 R HN 0.297 nan 8.270 nan 0.000 0.477 176 V N 1.551 121.508 119.914 0.071 0.000 2.638 176 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 176 V C 0.029 176.188 176.094 0.108 0.000 1.052 176 V CA -1.045 61.254 62.300 -0.002 0.000 0.885 176 V CB 1.833 33.550 31.823 -0.176 0.000 0.999 176 V HN 0.647 nan 8.190 nan 0.000 0.424 177 V N 5.699 125.696 119.914 0.140 0.000 2.901 177 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 177 V C 1.887 178.088 176.094 0.177 0.000 1.084 177 V CA 0.712 63.111 62.300 0.165 0.000 1.184 177 V CB 0.905 32.849 31.823 0.201 0.000 0.941 177 V HN 0.981 nan 8.190 nan 0.000 0.493 178 R N 3.284 123.860 120.500 0.127 0.000 2.134 178 R HA -0.275 4.065 4.340 -0.000 0.000 0.248 178 R C 1.962 178.302 176.300 0.066 0.000 1.143 178 R CA 2.804 58.958 56.100 0.089 0.000 0.957 178 R CB -0.675 29.664 30.300 0.066 0.000 0.867 178 R HN 1.010 nan 8.270 nan 0.000 0.441 179 H N -1.069 117.983 119.070 -0.029 0.000 2.460 179 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 179 H C 0.998 176.130 175.328 -0.327 0.000 1.103 179 H CA 2.251 58.180 56.048 -0.198 0.000 1.292 179 H CB -0.109 29.484 29.762 -0.282 0.000 1.376 179 H HN 0.281 nan 8.280 nan 0.000 0.531 180 F N -0.206 119.761 119.950 0.028 0.000 2.678 180 F HA 0.196 4.723 4.527 -0.000 0.000 0.305 180 F C 0.574 176.355 175.800 -0.031 0.000 1.090 180 F CA -0.455 57.537 58.000 -0.013 0.000 1.272 180 F CB 0.434 39.469 39.000 0.058 0.000 1.060 180 F HN -0.179 nan 8.300 nan 0.000 0.576 181 K N 0.862 121.330 120.400 0.113 0.000 2.416 181 K HA 0.207 4.527 4.320 -0.000 0.000 0.283 181 K C 1.162 177.779 176.600 0.028 0.000 1.037 181 K CA 0.753 57.106 56.287 0.110 0.000 0.995 181 K CB 0.264 32.824 32.500 0.100 0.000 0.938 181 K HN 0.378 nan 8.250 nan 0.000 0.475 182 G N 1.850 110.685 108.800 0.059 0.000 2.168 182 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 182 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 182 G C 1.051 175.886 174.900 -0.110 0.000 0.977 182 G CA 1.028 46.119 45.100 -0.016 0.000 0.659 182 G HN 0.617 nan 8.290 nan 0.000 0.533 183 S N -0.684 114.959 115.700 -0.095 0.000 2.387 183 S HA 0.037 4.507 4.470 -0.000 0.000 0.226 183 S C 2.267 176.664 174.600 -0.337 0.000 1.026 183 S CA 1.621 59.641 58.200 -0.300 0.000 0.972 183 S CB -0.293 62.901 63.200 -0.009 0.000 0.814 183 S HN 0.646 nan 8.310 nan 0.000 0.477 184 M N 1.696 121.325 119.600 0.048 0.000 2.080 184 M HA -0.146 4.333 4.480 -0.000 0.000 0.260 184 M C 2.412 178.736 176.300 0.041 0.000 1.068 184 M CA 2.235 57.652 55.300 0.195 0.000 1.109 184 M CB -0.321 32.449 32.600 0.284 0.000 1.342 184 M HN 0.559 nan 8.290 nan 0.000 0.405 185 E N -0.072 120.120 120.200 -0.013 0.000 2.118 185 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 185 E C 1.751 178.299 176.600 -0.088 0.000 0.992 185 E CA 1.832 58.213 56.400 -0.032 0.000 0.804 185 E CB -0.063 29.619 29.700 -0.030 0.000 0.741 185 E HN 0.633 nan 8.360 nan 0.000 0.458 186 E N -0.075 119.991 120.200 -0.224 0.000 2.047 186 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 186 E C 1.683 178.183 176.600 -0.166 0.000 0.987 186 E CA 1.905 58.128 56.400 -0.295 0.000 0.799 186 E CB -0.374 28.995 29.700 -0.551 0.000 0.752 186 E HN 0.444 nan 8.360 nan 0.000 0.449 187 W N 0.855 122.149 121.300 -0.010 0.000 2.338 187 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 187 W C 2.550 179.032 176.519 -0.062 0.000 1.212 187 W CA 0.718 58.035 57.345 -0.048 0.000 1.264 187 W CB -0.288 29.109 29.460 -0.104 0.000 1.142 187 W HN 0.178 nan 8.180 nan 0.000 0.512 188 Q N 0.438 120.322 119.800 0.141 0.000 2.061 188 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 188 Q C 2.508 178.543 176.000 0.058 0.000 0.984 188 Q CA 1.823 57.667 55.803 0.068 0.000 0.846 188 Q CB -0.709 28.052 28.738 0.039 0.000 0.902 188 Q HN 0.352 nan 8.270 nan 0.000 0.421 189 A N 0.594 123.438 122.820 0.040 0.000 1.972 189 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 189 A C 1.870 179.482 177.584 0.046 0.000 1.169 189 A CA 1.283 53.336 52.037 0.027 0.000 0.635 189 A CB -0.363 18.635 19.000 -0.003 0.000 0.810 189 A HN 0.315 nan 8.150 nan 0.000 0.446 190 M N -1.367 118.282 119.600 0.082 0.000 2.561 190 M HA 0.189 4.669 4.480 -0.000 0.000 0.238 190 M C 1.303 177.654 176.300 0.084 0.000 1.131 190 M CA 0.740 56.099 55.300 0.098 0.000 1.046 190 M CB 0.308 33.011 32.600 0.171 0.000 1.532 190 M HN 0.605 nan 8.290 nan 0.000 0.497 191 G N 0.502 109.347 108.800 0.075 0.000 2.157 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 191 G C 0.111 175.036 174.900 0.041 0.000 0.979 191 G CA -0.182 44.955 45.100 0.062 0.000 0.650 191 G HN 0.303 nan 8.290 nan 0.000 0.529 192 V N 1.833 121.769 119.914 0.037 0.000 2.617 192 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 192 V C 1.911 177.958 176.094 -0.079 0.000 1.040 192 V CA 1.304 63.582 62.300 -0.037 0.000 1.149 192 V CB 1.115 32.897 31.823 -0.068 0.000 0.914 192 V HN 0.412 nan 8.190 nan 0.000 0.487 193 M N 3.218 122.754 119.600 -0.108 0.000 2.287 193 M HA 0.100 4.580 4.480 -0.000 0.000 0.266 193 M C 0.660 176.851 176.300 -0.182 0.000 1.079 193 M CA 1.001 56.220 55.300 -0.134 0.000 1.146 193 M CB 0.008 32.547 32.600 -0.102 0.000 1.374 193 M HN 0.979 nan 8.290 nan 0.000 0.435 194 N N -1.648 116.922 118.700 -0.217 0.000 3.348 194 N HA 0.137 4.877 4.740 -0.000 0.000 0.233 194 N C -2.030 173.322 175.510 -0.263 0.000 1.440 194 N CA -0.657 52.273 53.050 -0.200 0.000 0.887 194 N CB 1.162 39.585 38.487 -0.106 0.000 1.410 194 N HN 0.004 nan 8.380 nan 0.000 0.502 195 Y N -0.316 119.929 120.300 -0.091 0.000 2.393 195 Y HA 0.466 5.015 4.550 -0.000 0.000 0.341 195 Y C 0.236 176.081 175.900 -0.092 0.000 0.988 195 Y CA -0.330 57.704 58.100 -0.110 0.000 1.078 195 Y CB 1.792 40.167 38.460 -0.141 0.000 1.203 195 Y HN 0.788 nan 8.280 nan 0.000 0.453 196 E N 0.374 120.633 120.200 0.099 0.000 2.368 196 E HA 0.492 4.842 4.350 -0.000 0.000 0.257 196 E C -0.980 175.643 176.600 0.038 0.000 1.022 196 E CA -0.806 55.627 56.400 0.055 0.000 0.886 196 E CB 1.163 30.884 29.700 0.036 0.000 1.740 196 E HN 0.515 nan 8.360 nan 0.000 0.456 197 M N -0.638 118.980 119.600 0.031 0.000 2.327 197 M HA 0.343 4.823 4.480 -0.000 0.000 0.365 197 M C -0.139 176.169 176.300 0.013 0.000 0.992 197 M CA 0.183 55.496 55.300 0.021 0.000 0.985 197 M CB 0.753 33.371 32.600 0.030 0.000 1.673 197 M HN 0.479 nan 8.290 nan 0.000 0.586 198 E N -0.475 119.731 120.200 0.010 0.000 2.536 198 E HA 0.074 4.424 4.350 -0.000 0.000 0.220 198 E C 1.822 178.416 176.600 -0.011 0.000 0.876 198 E CA 0.567 56.967 56.400 0.001 0.000 1.190 198 E CB 0.430 30.134 29.700 0.006 0.000 1.191 198 E HN 0.319 nan 8.360 nan 0.000 0.557 199 S N 0.751 116.446 115.700 -0.009 0.000 2.383 199 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 199 S C 2.223 176.811 174.600 -0.020 0.000 1.026 199 S CA 0.868 59.058 58.200 -0.016 0.000 0.981 199 S CB -0.247 62.946 63.200 -0.012 0.000 0.818 199 S HN 0.221 nan 8.310 nan 0.000 0.472 200 A N 1.951 124.763 122.820 -0.013 0.000 1.883 200 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 200 A C 2.454 180.034 177.584 -0.006 0.000 1.186 200 A CA 2.239 54.275 52.037 -0.001 0.000 0.624 200 A CB -1.761 17.244 19.000 0.009 0.000 0.822 200 A HN 0.571 nan 8.150 nan 0.000 0.444 201 T N 0.039 114.582 114.554 -0.018 0.000 2.674 201 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 201 T C 1.873 176.486 174.700 -0.144 0.000 1.039 201 T CA 1.548 63.619 62.100 -0.048 0.000 1.150 201 T CB -0.445 68.403 68.868 -0.032 0.000 0.864 201 T HN 0.337 nan 8.240 nan 0.000 0.427 202 L N 1.087 122.233 121.223 -0.128 0.000 1.989 202 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 202 L C 2.200 178.971 176.870 -0.165 0.000 1.071 202 L CA 1.713 56.445 54.840 -0.180 0.000 0.749 202 L CB -0.770 41.221 42.059 -0.114 0.000 0.890 202 L HN 0.253 nan 8.230 nan 0.000 0.431 203 L N -1.366 119.809 121.223 -0.080 0.000 2.056 203 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 203 L C 2.339 179.199 176.870 -0.016 0.000 1.078 203 L CA 1.634 56.455 54.840 -0.031 0.000 0.749 203 L CB -1.169 40.895 42.059 0.009 0.000 0.901 203 L HN 0.312 nan 8.230 nan 0.000 0.433 204 T N 0.668 115.207 114.554 -0.024 0.000 2.737 204 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 204 T C 1.884 176.485 174.700 -0.165 0.000 1.038 204 T CA 1.854 63.958 62.100 0.007 0.000 1.144 204 T CB -0.245 68.651 68.868 0.048 0.000 0.866 204 T HN 0.431 nan 8.240 nan 0.000 0.434 205 M N 0.393 119.762 119.600 -0.386 0.000 2.213 205 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 205 M C 2.251 178.290 176.300 -0.435 0.000 1.062 205 M CA 1.543 56.385 55.300 -0.764 0.000 1.105 205 M CB -1.173 30.497 32.600 -1.551 0.000 1.385 205 M HN 0.193 nan 8.290 nan 0.000 0.417 206 C N 1.389 120.514 119.300 -0.292 0.000 2.476 206 C HA 0.140 4.600 4.460 -0.000 0.000 0.278 206 C C 3.295 178.262 174.990 -0.038 0.000 1.274 206 C CA 1.028 59.951 59.018 -0.159 0.000 1.713 206 C CB -1.194 26.477 27.740 -0.115 0.000 2.039 206 C HN 0.766 nan 8.230 nan 0.000 0.484 207 A N 0.960 123.794 122.820 0.024 0.000 2.019 207 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 207 A C 2.142 179.821 177.584 0.158 0.000 1.164 207 A CA 2.075 54.200 52.037 0.146 0.000 0.644 207 A CB -0.580 18.584 19.000 0.274 0.000 0.805 207 A HN 0.715 nan 8.150 nan 0.000 0.449 208 S N -1.830 113.852 115.700 -0.029 0.000 2.556 208 S HA 0.161 4.631 4.470 -0.000 0.000 0.216 208 S C 0.871 175.433 174.600 -0.063 0.000 0.970 208 S CA 0.241 58.340 58.200 -0.168 0.000 0.912 208 S CB 0.033 62.920 63.200 -0.522 0.000 0.790 208 S HN 0.634 nan 8.310 nan 0.000 0.504 209 Q N 0.245 120.029 119.800 -0.026 0.000 2.084 209 Q HA 0.351 4.691 4.340 -0.000 0.000 0.230 209 Q C 0.654 176.671 176.000 0.029 0.000 0.806 209 Q CA 0.017 55.822 55.803 0.002 0.000 1.083 209 Q CB 1.036 29.766 28.738 -0.012 0.000 1.208 209 Q HN 0.602 nan 8.270 nan 0.000 0.462 210 G N 1.446 110.273 108.800 0.045 0.000 2.179 210 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 210 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 210 G C -0.060 174.883 174.900 0.071 0.000 1.010 210 G CA 0.260 45.396 45.100 0.060 0.000 0.736 210 G HN 0.271 nan 8.290 nan 0.000 0.513 211 L N -0.593 120.675 121.223 0.076 0.000 2.344 211 L HA 0.642 4.981 4.340 -0.000 0.000 0.272 211 L C 1.009 177.957 176.870 0.131 0.000 1.035 211 L CA -1.149 53.769 54.840 0.130 0.000 0.807 211 L CB 1.247 43.408 42.059 0.171 0.000 1.237 211 L HN 0.045 nan 8.230 nan 0.000 0.442 212 R N 1.594 122.191 120.500 0.162 0.000 2.297 212 R HA 0.736 5.076 4.340 -0.000 0.000 0.308 212 R C -0.736 175.674 176.300 0.183 0.000 1.029 212 R CA -0.463 55.718 56.100 0.134 0.000 0.929 212 R CB 1.532 31.886 30.300 0.091 0.000 1.046 212 R HN 0.711 nan 8.270 nan 0.000 0.461 213 A N 1.574 124.469 122.820 0.126 0.000 2.449 213 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 213 A C -0.682 176.945 177.584 0.072 0.000 1.048 213 A CA -0.627 51.482 52.037 0.120 0.000 0.708 213 A CB 2.157 21.195 19.000 0.064 0.000 1.274 213 A HN 0.769 nan 8.150 nan 0.000 0.410 214 G N -0.312 108.528 108.800 0.066 0.000 2.658 214 G HA2 0.720 4.680 3.960 -0.000 0.000 0.292 214 G HA3 0.720 4.680 3.960 -0.000 0.000 0.292 214 G C -1.173 173.747 174.900 0.034 0.000 1.320 214 G CA -0.557 44.564 45.100 0.035 0.000 0.933 214 G HN 1.304 nan 8.290 nan 0.000 0.476 215 M N 1.141 120.753 119.600 0.020 0.000 2.238 215 M HA 0.657 5.137 4.480 -0.000 0.000 0.278 215 M C -1.991 174.317 176.300 0.014 0.000 1.040 215 M CA -0.666 54.645 55.300 0.018 0.000 0.969 215 M CB 1.985 34.592 32.600 0.012 0.000 1.694 215 M HN 0.760 nan 8.290 nan 0.000 0.472 216 V N 4.199 124.123 119.914 0.017 0.000 2.789 216 V HA 1.049 5.169 4.120 -0.000 0.000 0.311 216 V C -1.578 174.529 176.094 0.021 0.000 1.073 216 V CA 0.168 62.479 62.300 0.018 0.000 0.921 216 V CB 1.907 33.741 31.823 0.019 0.000 1.009 216 V HN 1.212 nan 8.190 nan 0.000 0.426 217 A N 3.916 126.748 122.820 0.021 0.000 2.515 217 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 217 A C -0.173 177.424 177.584 0.022 0.000 1.059 217 A CA -0.155 51.894 52.037 0.021 0.000 0.698 217 A CB 1.839 20.849 19.000 0.016 0.000 1.289 217 A HN 1.561 nan 8.150 nan 0.000 0.404 218 G N 0.152 108.965 108.800 0.022 0.000 2.356 218 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 218 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 218 G C -0.415 174.490 174.900 0.008 0.000 1.145 218 G CA -0.303 44.807 45.100 0.016 0.000 0.850 218 G HN 0.878 nan 8.290 nan 0.000 0.487 219 V N 3.861 123.773 119.914 -0.003 0.000 2.439 219 V HA 0.087 4.207 4.120 -0.000 0.000 0.271 219 V C 1.350 177.441 176.094 -0.005 0.000 1.040 219 V CA 0.112 62.406 62.300 -0.010 0.000 1.002 219 V CB 0.621 32.427 31.823 -0.028 0.000 1.000 219 V HN 0.760 nan 8.190 nan 0.000 0.477 220 I N 3.317 123.890 120.570 0.006 0.000 4.070 220 I HA 0.490 4.660 4.170 -0.000 0.000 0.328 220 I C 0.291 176.416 176.117 0.014 0.000 1.298 220 I CA 0.335 61.642 61.300 0.012 0.000 1.173 220 I CB 0.956 38.969 38.000 0.022 0.000 1.051 220 I HN 0.423 nan 8.210 nan 0.000 0.409 221 V N 1.306 121.226 119.914 0.010 0.000 3.120 221 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 221 V C -1.853 174.237 176.094 -0.007 0.000 1.238 221 V CA -0.584 61.722 62.300 0.009 0.000 1.008 221 V CB 2.429 34.267 31.823 0.025 0.000 1.064 221 V HN 0.351 nan 8.190 nan 0.000 0.434 222 N N 4.232 122.926 118.700 -0.010 0.000 2.483 222 N HA 0.408 5.147 4.740 -0.000 0.000 0.267 222 N C 0.623 176.130 175.510 -0.005 0.000 0.998 222 N CA -0.598 52.438 53.050 -0.023 0.000 0.918 222 N CB 1.804 40.266 38.487 -0.041 0.000 1.215 222 N HN 0.628 nan 8.380 nan 0.000 0.500 223 R N 0.955 121.458 120.500 0.005 0.000 2.241 223 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 223 R C 1.321 177.636 176.300 0.025 0.000 1.101 223 R CA 1.252 57.367 56.100 0.025 0.000 0.995 223 R CB -0.525 29.810 30.300 0.057 0.000 0.870 223 R HN 0.693 nan 8.270 nan 0.000 0.463 224 T N -3.513 111.045 114.554 0.008 0.000 3.014 224 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 224 T C 0.977 175.680 174.700 0.005 0.000 1.060 224 T CA -0.145 61.960 62.100 0.008 0.000 1.040 224 T CB 0.527 69.394 68.868 -0.002 0.000 0.971 224 T HN 0.081 nan 8.240 nan 0.000 0.497 235 K N 0.682 121.085 120.400 0.006 0.000 2.057 235 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 235 K C 1.853 178.461 176.600 0.013 0.000 1.049 235 K CA 2.267 58.557 56.287 0.004 0.000 0.931 235 K CB -0.950 31.550 32.500 -0.001 0.000 0.714 235 K HN 0.919 nan 8.250 nan 0.000 0.440 236 Q N -0.133 119.680 119.800 0.021 0.000 2.079 236 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 236 Q C 2.296 178.337 176.000 0.067 0.000 0.974 236 Q CA 2.078 57.905 55.803 0.040 0.000 0.840 236 Q CB -0.316 28.447 28.738 0.041 0.000 0.898 236 Q HN 0.578 nan 8.270 nan 0.000 0.430 237 T N 0.977 115.557 114.554 0.044 0.000 2.720 237 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 237 T C 1.501 176.239 174.700 0.062 0.000 1.037 237 T CA 1.604 63.728 62.100 0.041 0.000 1.144 237 T CB -0.274 68.599 68.868 0.008 0.000 0.864 237 T HN 0.454 nan 8.240 nan 0.000 0.444 238 E N 0.667 120.890 120.200 0.038 0.000 2.058 238 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 238 E C 2.347 178.968 176.600 0.036 0.000 0.997 238 E CA 1.420 57.837 56.400 0.028 0.000 0.801 238 E CB -0.096 29.608 29.700 0.008 0.000 0.746 238 E HN 0.386 nan 8.360 nan 0.000 0.450 239 S N -0.073 115.648 115.700 0.035 0.000 2.383 239 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 239 S C 1.751 176.367 174.600 0.027 0.000 1.030 239 S CA 0.916 59.127 58.200 0.017 0.000 1.002 239 S CB -0.440 62.763 63.200 0.005 0.000 0.829 239 S HN 0.397 nan 8.310 nan 0.000 0.467 240 H N 1.318 120.381 119.070 -0.012 0.000 2.293 240 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 240 H C 2.444 177.766 175.328 -0.010 0.000 1.082 240 H CA 1.628 57.670 56.048 -0.010 0.000 1.308 240 H CB -0.433 29.326 29.762 -0.005 0.000 1.375 240 H HN 0.415 nan 8.280 nan 0.000 0.495 241 A N 0.297 123.210 122.820 0.155 0.000 1.972 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 241 A C 2.830 180.437 177.584 0.037 0.000 1.169 241 A CA 1.477 53.565 52.037 0.085 0.000 0.635 241 A CB -0.781 18.254 19.000 0.058 0.000 0.810 241 A HN 0.271 nan 8.150 nan 0.000 0.446 242 V N 0.016 119.942 119.914 0.019 0.000 2.358 242 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 242 V C 2.502 178.583 176.094 -0.023 0.000 1.047 242 V CA 2.304 64.599 62.300 -0.007 0.000 1.035 242 V CB -0.572 31.239 31.823 -0.021 0.000 0.658 242 V HN 0.676 nan 8.190 nan 0.000 0.452 243 K N -0.039 120.337 120.400 -0.040 0.000 2.097 243 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 243 K C 2.046 178.619 176.600 -0.044 0.000 1.049 243 K CA 1.551 57.800 56.287 -0.063 0.000 0.933 243 K CB -0.188 32.238 32.500 -0.123 0.000 0.717 243 K HN 0.425 nan 8.250 nan 0.000 0.442 244 I N 0.097 120.654 120.570 -0.022 0.000 2.252 244 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 244 I C 2.276 178.389 176.117 -0.007 0.000 1.102 244 I CA 0.762 62.059 61.300 -0.005 0.000 1.385 244 I CB -0.160 37.857 38.000 0.027 0.000 1.064 244 I HN 0.059 nan 8.210 nan 0.000 0.414 245 V N 0.446 120.359 119.914 -0.003 0.000 2.453 245 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 245 V C 2.365 178.453 176.094 -0.010 0.000 1.048 245 V CA 1.457 63.755 62.300 -0.003 0.000 1.049 245 V CB 0.215 32.041 31.823 0.005 0.000 0.672 245 V HN 0.196 nan 8.190 nan 0.000 0.457 246 V N 0.232 120.136 119.914 -0.016 0.000 2.343 246 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 246 V C 2.511 178.593 176.094 -0.021 0.000 1.051 246 V CA 2.309 64.598 62.300 -0.020 0.000 1.036 246 V CB -0.682 31.126 31.823 -0.025 0.000 0.654 246 V HN 0.695 nan 8.190 nan 0.000 0.451 247 E N 0.919 121.105 120.200 -0.023 0.000 2.106 247 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 247 E C 2.076 178.663 176.600 -0.022 0.000 0.984 247 E CA 1.600 57.986 56.400 -0.024 0.000 0.806 247 E CB -0.433 29.251 29.700 -0.027 0.000 0.750 247 E HN 0.506 nan 8.360 nan 0.000 0.458 248 A N 0.780 123.587 122.820 -0.021 0.000 1.930 248 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 248 A C 2.446 180.017 177.584 -0.022 0.000 1.175 248 A CA 1.843 53.867 52.037 -0.023 0.000 0.627 248 A CB -0.982 18.006 19.000 -0.021 0.000 0.815 248 A HN 0.395 nan 8.150 nan 0.000 0.443 249 A N 0.093 122.901 122.820 -0.019 0.000 1.908 249 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 249 A C 2.212 179.783 177.584 -0.021 0.000 1.181 249 A CA 1.566 53.591 52.037 -0.021 0.000 0.627 249 A CB -0.514 18.475 19.000 -0.019 0.000 0.818 249 A HN 0.564 nan 8.150 nan 0.000 0.445 250 R N -0.576 119.913 120.500 -0.019 0.000 2.103 250 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 250 R C 2.200 178.490 176.300 -0.017 0.000 1.142 250 R CA 1.750 57.839 56.100 -0.017 0.000 0.960 250 R CB -0.329 29.961 30.300 -0.017 0.000 0.858 250 R HN 0.515 nan 8.270 nan 0.000 0.439 251 R N 0.263 120.752 120.500 -0.020 0.000 2.280 251 R HA 0.016 4.356 4.340 -0.000 0.000 0.207 251 R C 1.503 177.791 176.300 -0.019 0.000 1.043 251 R CA 0.637 56.725 56.100 -0.020 0.000 1.006 251 R CB 0.082 30.367 30.300 -0.025 0.000 0.885 251 R HN 0.227 nan 8.270 nan 0.000 0.467 252 L N 0.280 121.491 121.223 -0.020 0.000 2.766 252 L HA 0.222 4.561 4.340 -0.000 0.000 0.242 252 L C 0.531 177.389 176.870 -0.019 0.000 1.136 252 L CA -0.242 54.586 54.840 -0.019 0.000 0.933 252 L CB 0.287 42.333 42.059 -0.022 0.000 1.241 252 L HN 0.047 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502