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 2q51_1_A DATA FIRST_RESID 9 DATA SEQUENCE EHIQKVAIFG GTHGNELTGV FLVKHWLENG AEIQRTGLEV KPFITNPRAV DATA SEQUENCE KKCTRYIDCD LNRIFDLENL GKKXSEDLPY EVRRAQEINH LFGPKDSEDS DATA SEQUENCE YDIIFDLHNT TSNXGCTLIL EDSRNNFLIQ XFHYIKTSLA PLPCYVYLIE DATA SEQUENCE HPSLKYATTR SIAKYPVGIE VGPQPQGVLR ADILDQXRKX IKHALDFIHH DATA SEQUENCE FNEGKEFPPC AIEVYKIIEK VDYPRDENGE IAAIIHPNLQ DQDWKPLHPG DATA SEQUENCE DPXFLTLDGK TIPLGGDCTV YPVFVNEAAY YEKKEAFAKT TKLTLNAKSI DATA SEQUENCE RC 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.694 176.600 0.157 0.000 1.382 9 E CA 0.000 56.452 56.400 0.086 0.000 0.976 9 E CB 0.000 29.735 29.700 0.058 0.000 0.812 10 H N -0.338 118.751 119.070 0.032 0.000 3.751 10 H HA 0.531 5.087 4.556 0.001 0.000 0.287 10 H C -0.090 175.275 175.328 0.062 0.000 1.629 10 H CA -0.687 55.392 56.048 0.052 0.000 1.526 10 H CB 0.931 30.713 29.762 0.034 0.000 1.032 10 H HN 0.209 nan 8.280 nan 0.000 0.828 11 I N -0.347 119.864 120.570 -0.598 0.000 3.660 11 I HA 0.155 4.325 4.170 0.001 0.000 0.285 11 I C 0.660 176.554 176.117 -0.372 0.000 1.266 11 I CA -0.083 60.953 61.300 -0.441 0.000 0.987 11 I CB 1.281 38.998 38.000 -0.471 0.000 1.417 11 I HN 0.893 nan 8.210 nan 0.000 0.590 12 Q N 0.374 120.010 119.800 -0.273 0.000 1.927 12 Q HA 0.149 4.489 4.340 0.001 0.000 0.367 12 Q C -0.861 174.988 176.000 -0.251 0.000 0.410 12 Q CA -0.752 54.914 55.803 -0.227 0.000 0.954 12 Q CB 0.478 29.089 28.738 -0.211 0.000 0.669 12 Q HN 0.330 nan 8.270 nan 0.000 0.271 13 K N 1.712 121.873 120.400 -0.397 0.000 2.379 13 K HA 0.521 4.842 4.320 0.001 0.000 0.284 13 K C -0.896 175.428 176.600 -0.459 0.000 1.044 13 K CA -0.009 55.881 56.287 -0.662 0.000 0.974 13 K CB 1.593 33.264 32.500 -1.383 0.000 0.962 13 K HN 0.199 nan 8.250 nan 0.000 0.474 14 V N 2.021 121.918 119.914 -0.028 0.000 2.540 14 V HA 0.573 4.694 4.120 0.001 0.000 0.302 14 V C -0.489 175.872 176.094 0.445 0.000 1.035 14 V CA -0.837 61.607 62.300 0.241 0.000 0.873 14 V CB 1.687 33.564 31.823 0.090 0.000 0.992 14 V HN 0.926 nan 8.190 nan 0.000 0.428 15 A N 5.115 128.063 122.820 0.213 0.000 2.413 15 A HA 0.941 5.262 4.320 0.001 0.000 0.307 15 A C -1.044 176.512 177.584 -0.046 0.000 1.087 15 A CA -0.607 51.411 52.037 -0.032 0.000 0.750 15 A CB 1.440 20.051 19.000 -0.648 0.000 1.296 15 A HN 0.747 nan 8.150 nan 0.000 0.423 16 I N 2.225 122.865 120.570 0.118 0.000 2.448 16 I HA 0.304 4.474 4.170 0.001 0.000 0.281 16 I C -1.343 174.989 176.117 0.358 0.000 1.027 16 I CA -0.260 61.192 61.300 0.253 0.000 1.111 16 I CB 1.045 39.244 38.000 0.331 0.000 1.236 16 I HN 0.430 nan 8.210 nan 0.000 0.452 17 F N 3.977 123.939 119.950 0.020 0.000 2.411 17 F HA 0.599 5.127 4.527 0.001 0.000 0.350 17 F C 0.886 176.656 175.800 -0.049 0.000 1.114 17 F CA -1.415 56.553 58.000 -0.054 0.000 1.135 17 F CB 1.545 40.467 39.000 -0.130 0.000 1.120 17 F HN 0.337 nan 8.300 nan 0.000 0.495 18 G N 0.371 109.211 108.800 0.066 0.000 2.666 18 G HA2 0.512 4.473 3.960 0.001 0.000 0.303 18 G HA3 0.512 4.473 3.960 0.001 0.000 0.303 18 G C 0.258 175.078 174.900 -0.134 0.000 1.412 18 G CA -0.250 44.827 45.100 -0.038 0.000 0.979 18 G HN 1.040 nan 8.290 nan 0.000 0.507 19 G N 1.123 109.833 108.800 -0.150 0.000 2.198 19 G HA2 -0.217 3.743 3.960 0.001 0.000 0.156 19 G HA3 -0.217 3.743 3.960 0.001 0.000 0.156 19 G C 1.128 175.965 174.900 -0.104 0.000 1.012 19 G CA 0.711 45.735 45.100 -0.126 0.000 0.692 19 G HN 0.865 nan 8.290 nan 0.000 0.492 20 T N 0.218 114.666 114.554 -0.177 0.000 2.720 20 T HA -0.007 4.344 4.350 0.001 0.000 0.268 20 T C 0.863 175.560 174.700 -0.005 0.000 1.037 20 T CA 1.571 63.591 62.100 -0.133 0.000 1.144 20 T CB -0.168 68.556 68.868 -0.239 0.000 0.864 20 T HN 0.661 nan 8.240 nan 0.000 0.444 21 H N -0.388 118.709 119.070 0.045 0.000 2.638 21 H HA 0.419 4.976 4.556 0.001 0.000 0.303 21 H C 1.352 176.699 175.328 0.031 0.000 1.034 21 H CA -0.773 55.337 56.048 0.102 0.000 1.225 21 H CB 1.233 31.095 29.762 0.167 0.000 1.394 21 H HN 0.230 nan 8.280 nan 0.000 0.477 22 G N 2.652 111.545 108.800 0.156 0.000 2.479 22 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 22 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 22 G C 0.985 175.906 174.900 0.036 0.000 1.115 22 G CA 0.676 45.817 45.100 0.068 0.000 0.757 22 G HN 0.632 nan 8.290 nan 0.000 0.560 23 N N -0.222 118.501 118.700 0.038 0.000 2.467 23 N HA 0.145 4.886 4.740 0.001 0.000 0.278 23 N C -0.612 174.906 175.510 0.014 0.000 1.306 23 N CA -0.370 52.682 53.050 0.004 0.000 0.905 23 N CB 0.343 38.811 38.487 -0.031 0.000 1.236 23 N HN 0.186 nan 8.380 nan 0.000 0.509 24 E N 0.784 121.011 120.200 0.046 0.000 2.376 24 E HA 0.286 4.637 4.350 0.001 0.000 0.236 24 E C 0.657 177.273 176.600 0.027 0.000 0.962 24 E CA -0.245 56.190 56.400 0.058 0.000 0.768 24 E CB 0.805 30.587 29.700 0.136 0.000 1.236 24 E HN 0.233 nan 8.360 nan 0.000 0.431 25 L N 0.901 122.127 121.223 0.004 0.000 2.179 25 L HA -0.033 4.308 4.340 0.001 0.000 0.208 25 L C 1.941 178.813 176.870 0.003 0.000 1.096 25 L CA 0.834 55.674 54.840 0.000 0.000 0.779 25 L CB -0.056 41.981 42.059 -0.036 0.000 0.922 25 L HN 0.383 nan 8.230 nan 0.000 0.443 26 T N -0.111 114.432 114.554 -0.020 0.000 3.055 26 T HA -0.022 4.329 4.350 0.001 0.000 0.265 26 T C 1.778 176.485 174.700 0.012 0.000 1.111 26 T CA 1.015 63.105 62.100 -0.017 0.000 1.118 26 T CB -0.048 68.797 68.868 -0.037 0.000 0.909 26 T HN 0.539 nan 8.240 nan 0.000 0.501 27 G N 0.259 109.069 108.800 0.017 0.000 2.464 27 G HA2 -0.018 3.943 3.960 0.001 0.000 0.217 27 G HA3 -0.018 3.943 3.960 0.001 0.000 0.217 27 G C 1.500 176.390 174.900 -0.016 0.000 1.138 27 G CA 0.304 45.409 45.100 0.009 0.000 0.793 27 G HN 0.416 nan 8.290 nan 0.000 0.539 28 V N -0.154 119.757 119.914 -0.004 0.000 2.436 28 V HA 0.126 4.247 4.120 0.001 0.000 0.240 28 V C 2.072 178.158 176.094 -0.015 0.000 1.040 28 V CA 0.588 62.877 62.300 -0.018 0.000 1.052 28 V CB -0.596 31.222 31.823 -0.007 0.000 0.707 28 V HN 0.256 nan 8.190 nan 0.000 0.469 29 F N 1.097 120.960 119.950 -0.145 0.000 2.132 29 F HA -0.378 4.150 4.527 0.001 0.000 0.294 29 F C 2.198 177.830 175.800 -0.280 0.000 1.157 29 F CA 2.371 60.267 58.000 -0.172 0.000 1.258 29 F CB -0.978 37.928 39.000 -0.156 0.000 0.927 29 F HN 0.026 nan 8.300 nan 0.000 0.535 30 L N -0.670 120.333 121.223 -0.367 0.000 2.186 30 L HA -0.378 3.963 4.340 0.001 0.000 0.221 30 L C 2.245 178.492 176.870 -1.039 0.000 1.087 30 L CA 1.668 55.941 54.840 -0.946 0.000 0.794 30 L CB -1.303 40.070 42.059 -1.143 0.000 0.893 30 L HN 0.187 nan 8.230 nan 0.000 0.442 31 V N -0.841 118.788 119.914 -0.475 0.000 2.358 31 V HA -0.215 3.905 4.120 0.001 0.000 0.246 31 V C 2.552 178.565 176.094 -0.134 0.000 1.047 31 V CA 1.481 63.689 62.300 -0.153 0.000 1.035 31 V CB -0.471 31.341 31.823 -0.018 0.000 0.658 31 V HN 0.372 nan 8.190 nan 0.000 0.452 32 K N -0.278 119.989 120.400 -0.222 0.000 2.160 32 K HA -0.253 4.067 4.320 0.001 0.000 0.206 32 K C 2.067 178.557 176.600 -0.185 0.000 1.047 32 K CA 2.026 58.196 56.287 -0.194 0.000 0.930 32 K CB -0.551 31.799 32.500 -0.249 0.000 0.720 32 K HN 0.677 nan 8.250 nan 0.000 0.450 33 H N -1.358 117.495 119.070 -0.361 0.000 2.403 33 H HA -0.062 4.495 4.556 0.001 0.000 0.298 33 H C 0.362 175.713 175.328 0.039 0.000 1.059 33 H CA 0.908 56.807 56.048 -0.248 0.000 1.363 33 H CB 0.176 29.697 29.762 -0.403 0.000 1.410 33 H HN 0.109 nan 8.280 nan 0.000 0.528 34 W N 1.291 122.640 121.300 0.082 0.000 2.564 34 W HA 0.263 4.923 4.660 0.001 0.000 0.447 34 W C -0.203 176.339 176.519 0.039 0.000 0.701 34 W CA 0.142 57.537 57.345 0.084 0.000 2.223 34 W CB -0.654 28.872 29.460 0.110 0.000 0.990 34 W HN 0.367 nan 8.180 nan 0.000 0.698 35 L N -2.094 119.223 121.223 0.157 0.000 4.379 35 L HA 0.038 4.379 4.340 0.001 0.000 0.437 35 L C 1.757 178.631 176.870 0.006 0.000 0.984 35 L CA 0.153 55.049 54.840 0.094 0.000 1.693 35 L CB 0.481 42.584 42.059 0.072 0.000 1.966 35 L HN -0.186 nan 8.230 nan 0.000 0.629 36 E N 0.865 121.011 120.200 -0.091 0.000 2.045 36 E HA 0.070 4.421 4.350 0.001 0.000 0.195 36 E C 0.448 176.943 176.600 -0.176 0.000 0.953 36 E CA 0.366 56.658 56.400 -0.179 0.000 0.859 36 E CB 0.283 29.791 29.700 -0.320 0.000 0.854 36 E HN 0.058 nan 8.360 nan 0.000 0.471 37 N N 0.441 118.940 118.700 -0.335 0.000 2.886 37 N HA 0.088 4.829 4.740 0.001 0.000 0.285 37 N C 0.263 175.845 175.510 0.120 0.000 1.706 37 N CA -0.061 52.933 53.050 -0.094 0.000 0.904 37 N CB 0.809 39.266 38.487 -0.050 0.000 1.224 37 N HN 0.206 nan 8.380 nan 0.000 0.488 38 G N 0.361 109.247 108.800 0.143 0.000 2.601 38 G HA2 -0.200 3.761 3.960 0.001 0.000 0.214 38 G HA3 -0.200 3.761 3.960 0.001 0.000 0.214 38 G C 1.316 176.260 174.900 0.073 0.000 1.132 38 G CA 0.678 45.886 45.100 0.181 0.000 0.761 38 G HN 0.531 nan 8.290 nan 0.000 0.550 39 A N 0.706 123.585 122.820 0.098 0.000 2.131 39 A HA -0.049 4.272 4.320 0.001 0.000 0.220 39 A C 2.000 179.601 177.584 0.029 0.000 1.158 39 A CA 1.714 53.785 52.037 0.057 0.000 0.665 39 A CB -0.276 18.769 19.000 0.075 0.000 0.795 39 A HN 0.558 nan 8.150 nan 0.000 0.460 40 E N 0.025 120.257 120.200 0.052 0.000 2.515 40 E HA -0.033 4.318 4.350 0.001 0.000 0.201 40 E C 1.086 177.563 176.600 -0.204 0.000 1.071 40 E CA 1.335 57.742 56.400 0.012 0.000 0.880 40 E CB -0.284 29.558 29.700 0.237 0.000 0.828 40 E HN 0.822 nan 8.360 nan 0.000 0.540 41 I N -3.722 116.661 120.570 -0.311 0.000 4.661 41 I HA 0.183 4.354 4.170 0.001 0.000 0.372 41 I C -0.530 175.461 176.117 -0.211 0.000 1.209 41 I CA -0.752 60.317 61.300 -0.385 0.000 1.313 41 I CB 0.374 37.857 38.000 -0.862 0.000 1.949 41 I HN -0.202 nan 8.210 nan 0.000 0.651 42 Q N 4.603 124.324 119.800 -0.132 0.000 2.307 42 Q HA 0.360 4.701 4.340 0.001 0.000 0.259 42 Q C -0.117 175.864 176.000 -0.032 0.000 0.998 42 Q CA 0.038 55.801 55.803 -0.067 0.000 0.923 42 Q CB 1.376 30.093 28.738 -0.036 0.000 1.196 42 Q HN 0.412 nan 8.270 nan 0.000 0.416 43 R N 1.221 121.703 120.500 -0.030 0.000 2.524 43 R HA 0.420 4.761 4.340 0.001 0.000 0.236 43 R C 0.132 176.445 176.300 0.022 0.000 1.240 43 R CA -0.605 55.501 56.100 0.010 0.000 1.111 43 R CB -0.446 29.870 30.300 0.026 0.000 1.436 43 R HN 0.264 nan 8.270 nan 0.000 0.573 44 T N 0.042 114.649 114.554 0.087 0.000 3.273 44 T HA 0.404 4.754 4.350 0.001 0.000 0.242 44 T C 0.724 175.530 174.700 0.176 0.000 1.228 44 T CA 0.065 62.226 62.100 0.102 0.000 1.173 44 T CB 0.104 69.030 68.868 0.097 0.000 1.134 44 T HN 0.820 nan 8.240 nan 0.000 0.635 45 G N 0.998 109.850 108.800 0.087 0.000 4.203 45 G HA2 0.019 3.979 3.960 0.001 0.000 0.197 45 G HA3 0.019 3.979 3.960 0.001 0.000 0.197 45 G C -0.300 174.501 174.900 -0.165 0.000 1.112 45 G CA -0.722 44.476 45.100 0.164 0.000 0.856 45 G HN 0.494 nan 8.290 nan 0.000 0.317 46 L N 2.020 122.772 121.223 -0.786 0.000 2.464 46 L HA 0.734 5.075 4.340 0.001 0.000 0.264 46 L C -0.005 176.738 176.870 -0.212 0.000 1.199 46 L CA -0.082 54.425 54.840 -0.554 0.000 0.818 46 L CB 1.291 42.967 42.059 -0.638 0.000 1.102 46 L HN 0.309 nan 8.230 nan 0.000 0.473 47 E N 2.662 122.789 120.200 -0.122 0.000 2.216 47 E HA 0.501 4.851 4.350 0.001 0.000 0.260 47 E C -1.804 174.796 176.600 -0.001 0.000 0.880 47 E CA -0.670 55.698 56.400 -0.053 0.000 0.765 47 E CB 1.439 31.112 29.700 -0.046 0.000 1.174 47 E HN 0.492 nan 8.360 nan 0.000 0.417 48 V N 4.282 124.214 119.914 0.030 0.000 2.495 48 V HA 0.408 4.528 4.120 0.001 0.000 0.298 48 V C -0.234 175.946 176.094 0.142 0.000 1.031 48 V CA -0.893 61.460 62.300 0.089 0.000 0.871 48 V CB 1.659 33.510 31.823 0.046 0.000 0.988 48 V HN 0.537 nan 8.190 nan 0.000 0.432 49 K N 6.434 126.979 120.400 0.243 0.000 2.367 49 K HA 0.490 4.810 4.320 0.001 0.000 0.263 49 K C -2.775 174.010 176.600 0.309 0.000 1.000 49 K CA -1.878 54.594 56.287 0.309 0.000 0.891 49 K CB 2.162 34.954 32.500 0.487 0.000 1.117 49 K HN 0.443 nan 8.250 nan 0.000 0.443 50 P HA 0.213 nan 4.420 nan 0.000 0.297 50 P C -1.358 176.201 177.300 0.431 0.000 1.331 50 P CA -0.408 62.917 63.100 0.375 0.000 0.803 50 P CB 0.456 32.405 31.700 0.416 0.000 0.929 51 F N 4.557 124.624 119.950 0.195 0.000 2.581 51 F HA 0.415 4.943 4.527 0.001 0.000 0.311 51 F C -1.125 174.665 175.800 -0.016 0.000 1.113 51 F CA -1.441 56.618 58.000 0.099 0.000 0.935 51 F CB 1.538 40.567 39.000 0.049 0.000 1.232 51 F HN 0.104 nan 8.300 nan 0.000 0.445 52 I N 5.826 125.958 120.570 -0.729 0.000 2.301 52 I HA 0.089 4.260 4.170 0.001 0.000 0.292 52 I C 1.393 176.900 176.117 -1.016 0.000 1.046 52 I CA 0.266 61.193 61.300 -0.621 0.000 1.282 52 I CB 1.124 38.902 38.000 -0.369 0.000 1.409 52 I HN 0.877 nan 8.210 nan 0.000 0.484 53 T N 3.106 117.226 114.554 -0.723 0.000 2.701 53 T HA -0.098 4.252 4.350 0.001 0.000 0.263 53 T C 1.022 175.575 174.700 -0.245 0.000 1.040 53 T CA 0.810 62.579 62.100 -0.551 0.000 1.147 53 T CB -0.010 68.598 68.868 -0.433 0.000 0.865 53 T HN 0.437 nan 8.240 nan 0.000 0.426 54 N N 2.207 120.830 118.700 -0.129 0.000 3.044 54 N HA 0.330 5.071 4.740 0.001 0.000 0.254 54 N C -2.360 173.172 175.510 0.036 0.000 1.253 54 N CA -2.285 50.787 53.050 0.038 0.000 0.944 54 N CB 1.360 39.923 38.487 0.128 0.000 1.217 54 N HN 0.099 nan 8.380 nan 0.000 0.498 55 P HA -0.131 nan 4.420 nan 0.000 0.216 55 P C 1.121 178.426 177.300 0.008 0.000 1.154 55 P CA 1.386 64.478 63.100 -0.013 0.000 0.865 55 P CB 0.407 32.104 31.700 -0.004 0.000 0.789 56 R N -0.877 119.648 120.500 0.043 0.000 2.090 56 R HA 0.059 4.400 4.340 0.001 0.000 0.228 56 R C 2.194 178.458 176.300 -0.060 0.000 1.110 56 R CA 1.317 57.362 56.100 -0.092 0.000 0.973 56 R CB -0.775 29.276 30.300 -0.415 0.000 0.869 56 R HN 0.144 nan 8.270 nan 0.000 0.440 57 A N 0.382 123.220 122.820 0.031 0.000 2.167 57 A HA 0.009 4.329 4.320 0.001 0.000 0.214 57 A C 2.092 179.686 177.584 0.017 0.000 1.151 57 A CA 0.593 52.656 52.037 0.043 0.000 0.735 57 A CB 0.032 19.114 19.000 0.136 0.000 0.802 57 A HN 0.068 nan 8.150 nan 0.000 0.467 58 V N -0.149 119.767 119.914 0.004 0.000 2.300 58 V HA -0.171 3.950 4.120 0.001 0.000 0.241 58 V C 2.419 178.503 176.094 -0.018 0.000 1.034 58 V CA 2.066 64.360 62.300 -0.010 0.000 1.021 58 V CB -0.517 31.288 31.823 -0.029 0.000 0.662 58 V HN 0.635 nan 8.190 nan 0.000 0.458 59 K N -0.051 120.332 120.400 -0.027 0.000 2.059 59 K HA -0.271 4.050 4.320 0.001 0.000 0.212 59 K C 2.299 178.879 176.600 -0.033 0.000 1.050 59 K CA 1.724 57.992 56.287 -0.031 0.000 0.927 59 K CB -0.106 32.370 32.500 -0.039 0.000 0.714 59 K HN 0.166 nan 8.250 nan 0.000 0.447 60 K N -0.158 120.217 120.400 -0.043 0.000 2.097 60 K HA -0.119 4.201 4.320 0.001 0.000 0.206 60 K C 0.766 177.342 176.600 -0.040 0.000 1.049 60 K CA 1.053 57.312 56.287 -0.047 0.000 0.933 60 K CB -0.774 31.691 32.500 -0.059 0.000 0.717 60 K HN 0.510 nan 8.250 nan 0.000 0.442 61 C N 1.454 120.735 119.300 -0.031 0.000 4.368 61 C HA -0.140 4.321 4.460 0.001 0.000 0.319 61 C C -0.343 174.623 174.990 -0.040 0.000 1.130 61 C CA 0.693 59.695 59.018 -0.026 0.000 2.319 61 C CB -2.249 25.475 27.740 -0.027 0.000 1.280 61 C HN 0.512 nan 8.230 nan 0.000 0.663 62 T N 2.008 116.540 114.554 -0.037 0.000 3.237 62 T HA 0.523 4.873 4.350 0.001 0.000 0.319 62 T C 0.737 175.402 174.700 -0.060 0.000 1.037 62 T CA 0.395 62.453 62.100 -0.071 0.000 1.048 62 T CB 1.032 69.841 68.868 -0.097 0.000 1.081 62 T HN 0.867 nan 8.240 nan 0.000 0.455 63 R N 3.647 124.099 120.500 -0.081 0.000 2.312 63 R HA -0.209 4.132 4.340 0.001 0.000 0.233 63 R C 0.134 176.506 176.300 0.120 0.000 1.097 63 R CA 3.129 59.214 56.100 -0.024 0.000 0.864 63 R CB -0.824 29.385 30.300 -0.152 0.000 0.987 63 R HN 0.781 nan 8.270 nan 0.000 0.405 64 Y N -5.313 115.033 120.300 0.075 0.000 2.715 64 Y HA 0.522 5.073 4.550 0.001 0.000 0.331 64 Y C 0.509 176.452 175.900 0.071 0.000 1.197 64 Y CA -1.260 56.905 58.100 0.108 0.000 1.079 64 Y CB 0.685 39.228 38.460 0.139 0.000 1.298 64 Y HN -0.151 nan 8.280 nan 0.000 0.477 65 I N -0.070 120.746 120.570 0.409 0.000 4.032 65 I HA 0.167 4.337 4.170 0.001 0.000 0.313 65 I C -0.156 176.168 176.117 0.345 0.000 1.272 65 I CA 0.562 61.998 61.300 0.227 0.000 1.307 65 I CB -0.269 37.764 38.000 0.053 0.000 1.155 65 I HN 0.708 nan 8.210 nan 0.000 0.431 66 D N 0.057 120.734 120.400 0.462 0.000 2.212 66 D HA 0.143 4.784 4.640 0.001 0.000 0.311 66 D C 0.493 176.806 176.300 0.023 0.000 1.091 66 D CA 0.546 54.706 54.000 0.266 0.000 0.910 66 D CB 1.250 42.170 40.800 0.200 0.000 1.707 66 D HN 0.368 nan 8.370 nan 0.000 0.522 67 C N -0.529 118.618 119.300 -0.255 0.000 3.303 67 C HA 0.467 4.927 4.460 0.001 0.000 0.340 67 C C -0.977 173.666 174.990 -0.578 0.000 1.274 67 C CA -1.230 57.339 59.018 -0.748 0.000 1.234 67 C CB 1.355 28.919 27.740 -0.294 0.000 1.532 67 C HN 0.081 nan 8.230 nan 0.000 0.483 68 D N 1.311 121.384 120.400 -0.544 0.000 2.383 68 D HA 0.015 4.656 4.640 0.001 0.000 0.275 68 D C 1.044 177.409 176.300 0.109 0.000 1.344 68 D CA 0.306 54.297 54.000 -0.015 0.000 0.984 68 D CB 0.712 41.571 40.800 0.099 0.000 1.104 68 D HN 0.688 nan 8.370 nan 0.000 0.524 69 L N 5.206 126.545 121.223 0.193 0.000 2.261 69 L HA -0.183 4.158 4.340 0.001 0.000 0.216 69 L C 1.580 178.656 176.870 0.342 0.000 1.114 69 L CA 1.399 56.375 54.840 0.227 0.000 0.777 69 L CB -0.509 41.697 42.059 0.245 0.000 0.910 69 L HN 0.317 nan 8.230 nan 0.000 0.440 70 N N -0.095 118.783 118.700 0.295 0.000 2.461 70 N HA -0.031 4.710 4.740 0.001 0.000 0.188 70 N C 0.993 176.674 175.510 0.286 0.000 1.134 70 N CA 0.545 53.767 53.050 0.286 0.000 0.878 70 N CB 0.076 38.708 38.487 0.241 0.000 0.972 70 N HN 0.409 nan 8.380 nan 0.000 0.456 71 R N -0.008 120.638 120.500 0.242 0.000 2.565 71 R HA 0.279 4.620 4.340 0.001 0.000 0.347 71 R C 0.308 176.695 176.300 0.145 0.000 1.010 71 R CA 0.102 56.311 56.100 0.183 0.000 1.126 71 R CB 0.370 30.745 30.300 0.125 0.000 1.331 71 R HN 0.287 nan 8.270 nan 0.000 0.552 72 I N -3.262 117.414 120.570 0.177 0.000 3.241 72 I HA 0.402 4.573 4.170 0.001 0.000 0.333 72 I C -0.726 175.340 176.117 -0.085 0.000 1.534 72 I CA -0.443 60.877 61.300 0.033 0.000 0.979 72 I CB 0.328 38.287 38.000 -0.069 0.000 1.497 72 I HN -0.188 nan 8.210 nan 0.000 0.530 73 F N 3.513 123.516 119.950 0.090 0.000 2.366 73 F HA 0.469 4.997 4.527 0.001 0.000 0.328 73 F C -0.243 175.618 175.800 0.102 0.000 1.180 73 F CA -0.586 57.477 58.000 0.105 0.000 1.232 73 F CB 0.280 39.362 39.000 0.137 0.000 1.513 73 F HN 0.418 nan 8.300 nan 0.000 0.540 74 D N -0.398 120.074 120.400 0.121 0.000 2.710 74 D HA 0.099 4.739 4.640 0.001 0.000 0.276 74 D C 0.402 176.727 176.300 0.043 0.000 1.267 74 D CA -0.762 53.301 54.000 0.105 0.000 0.772 74 D CB 0.580 41.446 40.800 0.111 0.000 1.299 74 D HN 0.085 nan 8.370 nan 0.000 0.421 75 L N 1.187 122.436 121.223 0.043 0.000 1.981 75 L HA -0.264 4.077 4.340 0.001 0.000 0.237 75 L C 2.548 179.421 176.870 0.004 0.000 1.095 75 L CA 3.314 58.167 54.840 0.022 0.000 0.820 75 L CB -0.850 41.222 42.059 0.021 0.000 0.914 75 L HN 0.883 nan 8.230 nan 0.000 0.442 76 E N -1.238 118.963 120.200 0.001 0.000 2.335 76 E HA -0.396 3.954 4.350 0.001 0.000 0.236 76 E C 1.561 178.150 176.600 -0.019 0.000 1.103 76 E CA 2.394 58.789 56.400 -0.009 0.000 1.010 76 E CB -0.546 29.148 29.700 -0.010 0.000 0.859 76 E HN 0.738 nan 8.360 nan 0.000 0.473 77 N N 0.323 119.006 118.700 -0.028 0.000 2.414 77 N HA 0.062 4.802 4.740 0.001 0.000 0.189 77 N C 2.283 177.754 175.510 -0.066 0.000 1.039 77 N CA 1.012 54.029 53.050 -0.055 0.000 0.889 77 N CB -0.498 37.940 38.487 -0.082 0.000 1.085 77 N HN 0.204 nan 8.380 nan 0.000 0.442 78 L N 1.105 122.285 121.223 -0.071 0.000 2.021 78 L HA -0.165 4.175 4.340 0.001 0.000 0.215 78 L C 2.439 179.293 176.870 -0.027 0.000 1.074 78 L CA 1.791 56.595 54.840 -0.061 0.000 0.760 78 L CB -1.157 40.887 42.059 -0.025 0.000 0.889 78 L HN 0.263 nan 8.230 nan 0.000 0.433 79 G N -0.065 108.727 108.800 -0.014 0.000 2.462 79 G HA2 -0.195 3.766 3.960 0.001 0.000 0.220 79 G HA3 -0.195 3.766 3.960 0.001 0.000 0.220 79 G C 0.766 175.660 174.900 -0.010 0.000 1.121 79 G CA 0.132 45.228 45.100 -0.006 0.000 0.758 79 G HN 0.329 nan 8.290 nan 0.000 0.559 80 K N 1.026 121.415 120.400 -0.018 0.000 2.485 80 K HA 0.186 4.506 4.320 0.001 0.000 0.277 80 K C 0.500 177.092 176.600 -0.013 0.000 0.990 80 K CA 0.240 56.517 56.287 -0.017 0.000 0.994 80 K CB 0.607 33.092 32.500 -0.025 0.000 0.906 80 K HN 0.447 nan 8.250 nan 0.000 0.488 84 E N 1.683 121.891 120.200 0.013 0.000 2.444 84 E HA -0.244 4.107 4.350 0.001 0.000 0.205 84 E C 0.561 177.178 176.600 0.028 0.000 1.054 84 E CA 1.538 57.951 56.400 0.022 0.000 0.873 84 E CB -0.065 29.647 29.700 0.021 0.000 0.793 84 E HN 0.593 nan 8.360 nan 0.000 0.549 85 D N 1.034 121.447 120.400 0.022 0.000 2.144 85 D HA 0.019 4.659 4.640 0.001 0.000 0.207 85 D C 1.123 177.440 176.300 0.029 0.000 0.970 85 D CA 0.163 54.178 54.000 0.024 0.000 0.853 85 D CB -0.127 40.683 40.800 0.017 0.000 1.007 85 D HN 0.168 nan 8.370 nan 0.000 0.469 86 L N 2.579 123.813 121.223 0.018 0.000 2.677 86 L HA -0.107 4.234 4.340 0.001 0.000 0.320 86 L C -1.888 175.000 176.870 0.030 0.000 1.275 86 L CA -0.568 54.279 54.840 0.013 0.000 0.854 86 L CB -0.280 41.776 42.059 -0.006 0.000 1.086 86 L HN -0.003 nan 8.230 nan 0.000 0.533 87 P HA -0.124 nan 4.420 nan 0.000 0.262 87 P C 0.146 177.487 177.300 0.069 0.000 1.199 87 P CA 0.206 63.339 63.100 0.055 0.000 0.763 87 P CB 0.323 32.036 31.700 0.022 0.000 0.790 88 Y N 4.820 125.127 120.300 0.012 0.000 2.038 88 Y HA -0.370 4.181 4.550 0.001 0.000 0.266 88 Y C 1.988 177.893 175.900 0.008 0.000 1.220 88 Y CA 2.502 60.611 58.100 0.015 0.000 1.107 88 Y CB -0.740 37.740 38.460 0.033 0.000 0.932 88 Y HN 0.327 nan 8.280 nan 0.000 0.500 89 E N -0.315 119.821 120.200 -0.107 0.000 2.209 89 E HA -0.164 4.187 4.350 0.001 0.000 0.196 89 E C 2.173 178.638 176.600 -0.224 0.000 0.993 89 E CA 1.361 57.643 56.400 -0.196 0.000 0.819 89 E CB -0.472 29.233 29.700 0.008 0.000 0.745 89 E HN 0.443 nan 8.360 nan 0.000 0.477 90 V N 0.867 120.681 119.914 -0.167 0.000 2.220 90 V HA -0.346 3.775 4.120 0.001 0.000 0.242 90 V C 2.355 178.327 176.094 -0.203 0.000 1.041 90 V CA 2.223 64.422 62.300 -0.168 0.000 0.990 90 V CB -0.740 31.021 31.823 -0.104 0.000 0.634 90 V HN 0.290 nan 8.190 nan 0.000 0.452 91 R N 0.169 120.568 120.500 -0.169 0.000 2.228 91 R HA -0.326 4.015 4.340 0.001 0.000 0.264 91 R C 2.216 178.396 176.300 -0.201 0.000 1.179 91 R CA 2.532 58.537 56.100 -0.158 0.000 0.998 91 R CB -0.357 29.865 30.300 -0.129 0.000 0.885 91 R HN 0.416 nan 8.270 nan 0.000 0.466 92 R N -0.077 120.252 120.500 -0.285 0.000 2.062 92 R HA 0.057 4.398 4.340 0.001 0.000 0.229 92 R C 2.259 178.461 176.300 -0.162 0.000 1.128 92 R CA 1.627 57.574 56.100 -0.256 0.000 0.960 92 R CB -0.423 29.627 30.300 -0.417 0.000 0.855 92 R HN 0.377 nan 8.270 nan 0.000 0.432 93 A N 0.498 123.126 122.820 -0.320 0.000 1.930 93 A HA -0.184 4.137 4.320 0.001 0.000 0.217 93 A C 1.931 179.303 177.584 -0.354 0.000 1.175 93 A CA 1.294 52.899 52.037 -0.720 0.000 0.627 93 A CB -0.438 17.832 19.000 -1.216 0.000 0.815 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 Q N -0.500 119.170 119.800 -0.217 0.000 1.956 94 Q HA -0.270 4.071 4.340 0.001 0.000 0.208 94 Q C 2.157 178.158 176.000 0.002 0.000 0.998 94 Q CA 1.767 57.526 55.803 -0.074 0.000 0.855 94 Q CB -0.476 28.218 28.738 -0.074 0.000 0.928 94 Q HN 0.867 nan 8.270 nan 0.000 0.418 95 E N 0.985 121.106 120.200 -0.130 0.000 2.070 95 E HA -0.217 4.133 4.350 0.001 0.000 0.197 95 E C 2.094 178.668 176.600 -0.043 0.000 1.004 95 E CA 1.070 57.295 56.400 -0.292 0.000 0.805 95 E CB -0.186 29.383 29.700 -0.219 0.000 0.744 95 E HN 0.343 nan 8.360 nan 0.000 0.451 96 I N 1.284 121.921 120.570 0.112 0.000 2.381 96 I HA -0.302 3.868 4.170 0.001 0.000 0.255 96 I C 2.121 178.467 176.117 0.380 0.000 1.140 96 I CA 1.092 62.584 61.300 0.320 0.000 1.404 96 I CB -0.474 37.845 38.000 0.531 0.000 1.075 96 I HN 0.208 nan 8.210 nan 0.000 0.433 97 N N 0.158 119.058 118.700 0.333 0.000 2.289 97 N HA -0.155 4.585 4.740 0.001 0.000 0.184 97 N C 1.730 177.416 175.510 0.293 0.000 1.016 97 N CA 1.146 54.392 53.050 0.327 0.000 0.872 97 N CB -0.135 38.504 38.487 0.253 0.000 0.973 97 N HN 0.507 nan 8.380 nan 0.000 0.433 98 H N -0.795 118.290 119.070 0.025 0.000 2.372 98 H HA 0.057 4.614 4.556 0.001 0.000 0.301 98 H C 1.794 177.040 175.328 -0.137 0.000 1.065 98 H CA 0.710 56.735 56.048 -0.038 0.000 1.364 98 H CB 0.117 29.849 29.762 -0.049 0.000 1.406 98 H HN 0.151 nan 8.280 nan 0.000 0.521 99 L N -0.060 121.078 121.223 -0.143 0.000 2.046 99 L HA -0.149 4.192 4.340 0.001 0.000 0.208 99 L C 1.220 177.544 176.870 -0.910 0.000 1.077 99 L CA 1.419 55.866 54.840 -0.656 0.000 0.747 99 L CB -0.122 41.256 42.059 -1.135 0.000 0.896 99 L HN 0.215 nan 8.230 nan 0.000 0.432 100 F N -1.724 118.237 119.950 0.019 0.000 2.767 100 F HA 0.356 4.884 4.527 0.001 0.000 0.323 100 F C 1.262 177.159 175.800 0.162 0.000 1.091 100 F CA -0.100 57.870 58.000 -0.050 0.000 1.192 100 F CB -0.028 38.701 39.000 -0.450 0.000 1.056 100 F HN -0.107 nan 8.300 nan 0.000 0.571 101 G N -0.038 108.904 108.800 0.236 0.000 3.175 101 G HA2 0.505 4.466 3.960 0.001 0.000 0.153 101 G HA3 0.505 4.466 3.960 0.001 0.000 0.153 101 G C -2.676 172.288 174.900 0.105 0.000 1.216 101 G CA -1.480 43.737 45.100 0.194 0.000 0.943 101 G HN -0.263 nan 8.290 nan 0.000 0.611 102 P HA 0.160 nan 4.420 nan 0.000 0.271 102 P C -0.312 177.055 177.300 0.112 0.000 1.244 102 P CA -0.203 62.950 63.100 0.089 0.000 0.793 102 P CB 0.492 32.204 31.700 0.019 0.000 0.984 103 K N 1.071 121.553 120.400 0.137 0.000 2.295 103 K HA 0.007 4.327 4.320 0.001 0.000 0.270 103 K C -0.022 176.631 176.600 0.088 0.000 1.011 103 K CA 0.166 56.533 56.287 0.133 0.000 0.953 103 K CB -0.180 32.424 32.500 0.173 0.000 0.956 103 K HN 0.400 nan 8.250 nan 0.000 0.477 104 D N -0.020 120.425 120.400 0.074 0.000 2.880 104 D HA -0.216 4.424 4.640 0.001 0.000 0.198 104 D C 0.118 176.440 176.300 0.036 0.000 1.059 104 D CA 1.632 55.665 54.000 0.055 0.000 1.019 104 D CB -1.007 39.828 40.800 0.059 0.000 1.112 104 D HN 0.525 nan 8.370 nan 0.000 0.424 105 S N -0.842 114.879 115.700 0.035 0.000 2.625 105 S HA 0.292 4.763 4.470 0.001 0.000 0.258 105 S C 1.283 175.888 174.600 0.009 0.000 1.256 105 S CA 0.601 58.812 58.200 0.019 0.000 0.983 105 S CB 0.946 64.156 63.200 0.017 0.000 1.032 105 S HN 0.100 nan 8.310 nan 0.000 0.572 106 E N -0.151 120.048 120.200 -0.002 0.000 2.332 106 E HA 0.229 4.580 4.350 0.001 0.000 0.202 106 E C 1.238 177.823 176.600 -0.025 0.000 0.877 106 E CA 0.189 56.581 56.400 -0.013 0.000 0.979 106 E CB -0.162 29.531 29.700 -0.011 0.000 0.969 106 E HN 0.534 nan 8.360 nan 0.000 0.495 107 D N 1.183 121.571 120.400 -0.020 0.000 2.312 107 D HA -0.021 4.620 4.640 0.001 0.000 0.211 107 D C 0.044 176.332 176.300 -0.019 0.000 0.964 107 D CA 0.418 54.399 54.000 -0.032 0.000 0.877 107 D CB 0.054 40.837 40.800 -0.029 0.000 0.924 107 D HN 0.129 nan 8.370 nan 0.000 0.515 108 S N 0.554 116.270 115.700 0.026 0.000 2.531 108 S HA 0.042 4.513 4.470 0.001 0.000 0.279 108 S C 0.172 174.837 174.600 0.109 0.000 1.305 108 S CA -0.817 57.454 58.200 0.118 0.000 1.058 108 S CB 0.257 63.528 63.200 0.120 0.000 0.899 108 S HN 0.014 nan 8.310 nan 0.000 0.493 109 Y N 2.093 122.379 120.300 -0.024 0.000 3.211 109 Y HA -0.159 4.391 4.550 0.001 0.000 0.351 109 Y C 1.096 176.885 175.900 -0.186 0.000 1.266 109 Y CA 0.909 58.964 58.100 -0.076 0.000 1.518 109 Y CB 0.097 38.541 38.460 -0.027 0.000 1.236 109 Y HN 0.756 nan 8.280 nan 0.000 0.644 110 D N 0.171 120.489 120.400 -0.137 0.000 2.479 110 D HA 0.236 4.877 4.640 0.001 0.000 0.221 110 D C -0.247 175.857 176.300 -0.326 0.000 1.104 110 D CA 0.388 54.139 54.000 -0.415 0.000 0.849 110 D CB 0.576 41.041 40.800 -0.559 0.000 1.072 110 D HN 0.328 nan 8.370 nan 0.000 0.502 111 I N 1.840 122.313 120.570 -0.162 0.000 2.542 111 I HA 0.328 4.499 4.170 0.001 0.000 0.278 111 I C -1.007 174.948 176.117 -0.269 0.000 1.069 111 I CA -0.323 60.839 61.300 -0.229 0.000 1.100 111 I CB 1.544 39.438 38.000 -0.177 0.000 1.204 111 I HN -0.251 nan 8.210 nan 0.000 0.470 112 I N 4.684 124.987 120.570 -0.444 0.000 2.693 112 I HA 0.490 4.661 4.170 0.001 0.000 0.303 112 I C -1.124 174.614 176.117 -0.630 0.000 1.025 112 I CA -0.699 60.249 61.300 -0.587 0.000 1.086 112 I CB 2.520 40.006 38.000 -0.857 0.000 1.268 112 I HN 0.218 nan 8.210 nan 0.000 0.440 113 F N 2.401 122.171 119.950 -0.300 0.000 2.493 113 F HA 0.260 4.788 4.527 0.001 0.000 0.329 113 F C 0.077 175.826 175.800 -0.085 0.000 1.126 113 F CA -0.816 57.119 58.000 -0.107 0.000 0.937 113 F CB 1.264 40.267 39.000 0.007 0.000 1.146 113 F HN 0.270 nan 8.300 nan 0.000 0.442 114 D N 4.637 125.160 120.400 0.204 0.000 2.639 114 D HA 0.239 4.880 4.640 0.001 0.000 0.233 114 D C -0.168 176.301 176.300 0.282 0.000 1.161 114 D CA -0.052 54.085 54.000 0.229 0.000 1.003 114 D CB 0.017 40.955 40.800 0.231 0.000 1.034 114 D HN 0.373 nan 8.370 nan 0.000 0.514 115 L N 3.058 124.385 121.223 0.173 0.000 2.540 115 L HA 0.094 4.435 4.340 0.001 0.000 0.276 115 L C 0.935 177.772 176.870 -0.055 0.000 1.212 115 L CA 0.645 55.555 54.840 0.115 0.000 0.893 115 L CB 0.301 42.409 42.059 0.082 0.000 1.138 115 L HN 0.332 nan 8.230 nan 0.000 0.491 116 H N 2.589 121.728 119.070 0.115 0.000 2.943 116 H HA 0.507 5.064 4.556 0.001 0.000 0.323 116 H C -1.026 174.376 175.328 0.125 0.000 1.296 116 H CA -0.940 55.191 56.048 0.139 0.000 1.155 116 H CB 2.372 32.249 29.762 0.193 0.000 1.882 116 H HN 0.568 nan 8.280 nan 0.000 0.553 117 N N -0.704 118.171 118.700 0.291 0.000 2.367 117 N HA 0.204 4.944 4.740 0.001 0.000 0.278 117 N C -1.358 174.256 175.510 0.174 0.000 1.117 117 N CA -0.221 52.936 53.050 0.178 0.000 0.867 117 N CB 3.321 41.868 38.487 0.099 0.000 1.649 117 N HN 0.349 nan 8.380 nan 0.000 0.479 118 T N -1.199 113.440 114.554 0.141 0.000 2.927 118 T HA 0.397 4.748 4.350 0.001 0.000 0.286 118 T C 1.093 175.834 174.700 0.069 0.000 1.040 118 T CA -0.199 61.980 62.100 0.132 0.000 1.010 118 T CB 1.361 70.358 68.868 0.215 0.000 1.177 118 T HN 0.623 nan 8.240 nan 0.000 0.546 119 T N -1.265 113.326 114.554 0.061 0.000 2.990 119 T HA 0.225 4.575 4.350 0.001 0.000 0.249 119 T C 0.999 175.719 174.700 0.033 0.000 1.039 119 T CA 0.361 62.480 62.100 0.032 0.000 1.036 119 T CB -0.296 68.583 68.868 0.018 0.000 0.994 119 T HN 0.599 nan 8.240 nan 0.000 0.489 120 S N 2.248 117.979 115.700 0.052 0.000 2.579 120 S HA 0.352 4.822 4.470 0.001 0.000 0.275 120 S C 0.141 174.699 174.600 -0.070 0.000 1.345 120 S CA -0.812 57.383 58.200 -0.008 0.000 1.031 120 S CB 0.482 63.674 63.200 -0.013 0.000 0.892 120 S HN 0.454 nan 8.310 nan 0.000 0.529 124 C N 1.052 120.428 119.300 0.127 0.000 2.419 124 C HA 0.498 4.959 4.460 0.001 0.000 0.398 124 C C 0.655 175.705 174.990 0.099 0.000 1.498 124 C CA 0.399 59.454 59.018 0.062 0.000 1.494 124 C CB -1.418 26.296 27.740 -0.044 0.000 2.485 124 C HN 0.630 nan 8.230 nan 0.000 0.608 125 T N 5.344 119.955 114.554 0.095 0.000 2.949 125 T HA 0.454 4.805 4.350 0.001 0.000 0.300 125 T C -0.446 174.280 174.700 0.043 0.000 0.988 125 T CA -0.328 61.846 62.100 0.122 0.000 0.993 125 T CB 0.629 69.665 68.868 0.279 0.000 0.984 125 T HN 0.418 nan 8.240 nan 0.000 0.442 126 L N 3.844 125.014 121.223 -0.089 0.000 2.309 126 L HA 0.621 4.962 4.340 0.001 0.000 0.282 126 L C -0.319 176.367 176.870 -0.307 0.000 1.036 126 L CA -0.933 53.742 54.840 -0.275 0.000 0.806 126 L CB 1.270 42.976 42.059 -0.589 0.000 1.220 126 L HN 0.529 nan 8.230 nan 0.000 0.429 127 I N 4.088 124.543 120.570 -0.192 0.000 2.339 127 I HA 0.258 4.429 4.170 0.001 0.000 0.290 127 I C -0.574 175.531 176.117 -0.020 0.000 0.994 127 I CA -0.622 60.678 61.300 -0.001 0.000 1.191 127 I CB 1.800 39.927 38.000 0.211 0.000 1.343 127 I HN 0.325 nan 8.210 nan 0.000 0.458 128 L N 6.838 128.066 121.223 0.009 0.000 2.307 128 L HA 0.349 4.690 4.340 0.001 0.000 0.282 128 L C 0.694 177.616 176.870 0.087 0.000 1.051 128 L CA 0.519 55.519 54.840 0.266 0.000 0.804 128 L CB 1.215 43.446 42.059 0.286 0.000 1.197 128 L HN 0.610 nan 8.230 nan 0.000 0.431 129 E N 1.387 121.602 120.200 0.024 0.000 2.033 129 E HA -0.024 4.327 4.350 0.001 0.000 0.194 129 E C -0.473 175.974 176.600 -0.255 0.000 0.960 129 E CA 0.457 56.712 56.400 -0.242 0.000 0.842 129 E CB 0.235 29.674 29.700 -0.434 0.000 0.816 129 E HN 0.836 nan 8.360 nan 0.000 0.468 130 D N -0.920 119.355 120.400 -0.208 0.000 2.253 130 D HA 0.028 4.668 4.640 0.001 0.000 0.249 130 D C 0.617 176.922 176.300 0.009 0.000 1.049 130 D CA 0.094 54.064 54.000 -0.050 0.000 0.929 130 D CB 1.726 42.518 40.800 -0.013 0.000 1.176 130 D HN 0.041 nan 8.370 nan 0.000 0.437 131 S N 2.486 118.208 115.700 0.037 0.000 2.377 131 S HA -0.044 4.426 4.470 0.001 0.000 0.223 131 S C 0.930 175.550 174.600 0.034 0.000 1.030 131 S CA 0.305 58.528 58.200 0.038 0.000 0.970 131 S CB -0.118 63.103 63.200 0.035 0.000 0.830 131 S HN 0.494 nan 8.310 nan 0.000 0.473 132 R N 2.533 123.055 120.500 0.036 0.000 2.853 132 R HA 0.235 4.576 4.340 0.001 0.000 0.238 132 R C -0.646 175.669 176.300 0.026 0.000 1.538 132 R CA 0.062 56.181 56.100 0.032 0.000 1.166 132 R CB -0.369 29.954 30.300 0.038 0.000 1.201 132 R HN 0.311 nan 8.270 nan 0.000 0.606 133 N N 1.734 120.443 118.700 0.015 0.000 2.646 133 N HA 0.038 4.778 4.740 0.001 0.000 0.296 133 N C 0.002 175.504 175.510 -0.014 0.000 1.886 133 N CA -0.151 52.896 53.050 -0.005 0.000 0.855 133 N CB 0.425 38.898 38.487 -0.024 0.000 1.336 133 N HN 0.382 nan 8.380 nan 0.000 0.496 134 N N 0.960 119.667 118.700 0.013 0.000 2.155 134 N HA -0.274 4.467 4.740 0.001 0.000 0.183 134 N C 1.418 176.968 175.510 0.067 0.000 0.905 134 N CA 1.648 54.721 53.050 0.039 0.000 0.890 134 N CB -0.464 38.054 38.487 0.052 0.000 1.046 134 N HN 0.296 nan 8.380 nan 0.000 0.818 135 F N 1.768 121.616 119.950 -0.171 0.000 2.005 135 F HA -0.172 4.356 4.527 0.001 0.000 0.297 135 F C 2.629 178.274 175.800 -0.257 0.000 1.175 135 F CA 1.241 59.096 58.000 -0.242 0.000 1.192 135 F CB -1.157 37.564 39.000 -0.465 0.000 0.953 135 F HN 0.089 nan 8.300 nan 0.000 0.504 136 L N -0.130 120.905 121.223 -0.314 0.000 2.151 136 L HA -0.357 3.984 4.340 0.001 0.000 0.219 136 L C 2.593 179.119 176.870 -0.573 0.000 1.083 136 L CA 1.748 56.218 54.840 -0.617 0.000 0.782 136 L CB -0.748 40.983 42.059 -0.546 0.000 0.891 136 L HN 0.313 nan 8.230 nan 0.000 0.439 137 I N -1.588 118.839 120.570 -0.237 0.000 2.286 137 I HA -0.182 3.989 4.170 0.001 0.000 0.245 137 I C 1.938 177.993 176.117 -0.104 0.000 1.104 137 I CA 0.365 61.614 61.300 -0.085 0.000 1.397 137 I CB -0.136 37.857 38.000 -0.011 0.000 1.072 137 I HN 0.371 nan 8.210 nan 0.000 0.417 141 H N -0.718 118.321 119.070 -0.051 0.000 2.431 141 H HA 0.039 4.595 4.556 0.001 0.000 0.295 141 H C 1.786 177.045 175.328 -0.114 0.000 1.038 141 H CA 1.744 57.736 56.048 -0.094 0.000 1.360 141 H CB -0.190 29.494 29.762 -0.129 0.000 1.433 141 H HN 0.146 nan 8.280 nan 0.000 0.536 142 Y N 0.345 120.304 120.300 -0.569 0.000 2.529 142 Y HA 0.186 4.736 4.550 0.001 0.000 0.290 142 Y C 1.506 177.173 175.900 -0.389 0.000 1.177 142 Y CA 0.301 58.021 58.100 -0.633 0.000 1.305 142 Y CB -0.217 37.687 38.460 -0.927 0.000 1.047 142 Y HN 0.267 nan 8.280 nan 0.000 0.522 143 I N -0.895 119.482 120.570 -0.322 0.000 2.685 143 I HA -0.163 4.008 4.170 0.001 0.000 0.251 143 I C 2.107 178.090 176.117 -0.223 0.000 1.102 143 I CA 0.412 61.546 61.300 -0.278 0.000 1.442 143 I CB -0.157 37.783 38.000 -0.101 0.000 1.194 143 I HN -0.097 nan 8.210 nan 0.000 0.448 144 K N 0.662 120.961 120.400 -0.167 0.000 2.059 144 K HA -0.194 4.127 4.320 0.001 0.000 0.212 144 K C 2.060 178.555 176.600 -0.175 0.000 1.050 144 K CA 2.134 58.319 56.287 -0.171 0.000 0.927 144 K CB -0.543 31.881 32.500 -0.125 0.000 0.714 144 K HN 0.296 nan 8.250 nan 0.000 0.447 145 T N 0.799 115.240 114.554 -0.189 0.000 2.643 145 T HA -0.161 4.189 4.350 0.001 0.000 0.264 145 T C 1.983 176.587 174.700 -0.160 0.000 1.045 145 T CA 1.764 63.767 62.100 -0.161 0.000 1.155 145 T CB -0.388 68.375 68.868 -0.175 0.000 0.863 145 T HN 0.280 nan 8.240 nan 0.000 0.420 146 S N 0.254 115.809 115.700 -0.242 0.000 2.571 146 S HA 0.025 4.495 4.470 0.001 0.000 0.245 146 S C 1.766 176.279 174.600 -0.145 0.000 0.976 146 S CA 0.484 58.547 58.200 -0.228 0.000 0.954 146 S CB -0.538 62.410 63.200 -0.420 0.000 0.756 146 S HN 0.373 nan 8.310 nan 0.000 0.535 147 L N 0.653 121.788 121.223 -0.147 0.000 2.145 147 L HA 0.317 4.658 4.340 0.001 0.000 0.201 147 L C 1.541 178.352 176.870 -0.098 0.000 1.075 147 L CA 0.369 55.136 54.840 -0.120 0.000 0.773 147 L CB -0.767 41.202 42.059 -0.150 0.000 0.936 147 L HN 0.355 nan 8.230 nan 0.000 0.451 148 A N 1.037 123.795 122.820 -0.103 0.000 2.615 148 A HA -0.034 4.287 4.320 0.001 0.000 0.230 148 A C -1.023 176.529 177.584 -0.054 0.000 1.062 148 A CA -0.339 51.649 52.037 -0.081 0.000 0.758 148 A CB -0.596 18.360 19.000 -0.074 0.000 0.995 148 A HN 0.282 nan 8.150 nan 0.000 0.511 149 P HA 0.017 nan 4.420 nan 0.000 0.233 149 P C 0.248 177.511 177.300 -0.061 0.000 1.167 149 P CA 0.193 63.264 63.100 -0.049 0.000 0.770 149 P CB -0.066 31.616 31.700 -0.031 0.000 0.837 150 L N 2.501 123.687 121.223 -0.062 0.000 2.477 150 L HA 0.237 4.577 4.340 0.001 0.000 0.272 150 L C -2.287 174.516 176.870 -0.111 0.000 1.157 150 L CA -1.813 52.988 54.840 -0.065 0.000 0.889 150 L CB -0.210 41.817 42.059 -0.055 0.000 1.158 150 L HN -0.154 nan 8.230 nan 0.000 0.473 151 P HA 0.068 nan 4.420 nan 0.000 0.266 151 P C -1.083 176.017 177.300 -0.334 0.000 1.195 151 P CA -0.250 62.696 63.100 -0.256 0.000 0.768 151 P CB 0.619 32.233 31.700 -0.144 0.000 0.838 152 C N 4.423 123.354 119.300 -0.616 0.000 2.783 152 C HA 0.694 5.154 4.460 0.001 0.000 0.312 152 C C -1.628 172.803 174.990 -0.931 0.000 1.182 152 C CA -0.393 58.307 59.018 -0.530 0.000 1.432 152 C CB 0.018 27.566 27.740 -0.319 0.000 1.933 152 C HN 0.545 nan 8.230 nan 0.000 0.473 153 Y N 2.761 122.750 120.300 -0.519 0.000 2.545 153 Y HA 0.672 5.223 4.550 0.001 0.000 0.348 153 Y C -0.125 175.471 175.900 -0.508 0.000 1.002 153 Y CA -0.913 56.712 58.100 -0.791 0.000 1.039 153 Y CB 1.823 38.993 38.460 -2.151 0.000 1.271 153 Y HN 0.439 nan 8.280 nan 0.000 0.467 154 V N 2.621 122.464 119.914 -0.118 0.000 2.409 154 V HA 0.252 4.373 4.120 0.001 0.000 0.291 154 V C -1.333 174.947 176.094 0.309 0.000 1.020 154 V CA -0.938 61.356 62.300 -0.009 0.000 0.848 154 V CB 1.162 32.950 31.823 -0.059 0.000 0.990 154 V HN 0.623 nan 8.190 nan 0.000 0.430 155 Y N 5.862 126.261 120.300 0.164 0.000 2.331 155 Y HA 0.715 5.265 4.550 0.001 0.000 0.338 155 Y C -0.687 175.303 175.900 0.149 0.000 0.992 155 Y CA -1.228 57.039 58.100 0.278 0.000 1.121 155 Y CB 1.675 40.311 38.460 0.292 0.000 1.184 155 Y HN 0.590 nan 8.280 nan 0.000 0.469 156 L N 7.441 128.475 121.223 -0.315 0.000 2.322 156 L HA 0.575 4.916 4.340 0.001 0.000 0.281 156 L C -1.192 175.418 176.870 -0.432 0.000 1.014 156 L CA -0.409 54.273 54.840 -0.265 0.000 0.815 156 L CB 1.089 43.095 42.059 -0.090 0.000 1.247 156 L HN 0.632 nan 8.230 nan 0.000 0.421 157 I N 5.053 125.465 120.570 -0.264 0.000 2.417 157 I HA 0.239 4.410 4.170 0.001 0.000 0.283 157 I C 0.100 176.157 176.117 -0.100 0.000 1.121 157 I CA -0.170 60.994 61.300 -0.227 0.000 1.211 157 I CB 0.151 38.061 38.000 -0.151 0.000 1.492 157 I HN 0.542 nan 8.210 nan 0.000 0.522 158 E N 4.210 124.375 120.200 -0.058 0.000 1.775 158 E HA 0.053 4.404 4.350 0.001 0.000 0.266 158 E C -0.238 176.434 176.600 0.120 0.000 1.191 158 E CA -0.136 56.299 56.400 0.058 0.000 1.048 158 E CB -0.099 29.626 29.700 0.041 0.000 1.081 158 E HN 0.499 nan 8.360 nan 0.000 0.434 159 H N 3.847 123.028 119.070 0.186 0.000 3.289 159 H HA -0.019 4.538 4.556 0.001 0.000 0.248 159 H C -1.037 174.307 175.328 0.026 0.000 1.175 159 H CA -1.387 54.670 56.048 0.014 0.000 1.496 159 H CB 0.622 30.203 29.762 -0.301 0.000 1.571 159 H HN 0.408 nan 8.280 nan 0.000 0.495 160 P HA -0.212 nan 4.420 nan 0.000 0.215 160 P C 1.358 178.688 177.300 0.050 0.000 1.153 160 P CA 1.154 64.303 63.100 0.083 0.000 0.853 160 P CB 0.343 32.076 31.700 0.055 0.000 0.788 161 S N 1.166 116.870 115.700 0.006 0.000 2.407 161 S HA -0.195 4.276 4.470 0.001 0.000 0.244 161 S C 1.341 175.911 174.600 -0.050 0.000 1.077 161 S CA 1.683 59.841 58.200 -0.069 0.000 1.159 161 S CB -1.163 61.913 63.200 -0.206 0.000 1.045 161 S HN 0.249 nan 8.310 nan 0.000 0.438 162 L N -0.296 120.901 121.223 -0.044 0.000 3.653 162 L HA -0.096 4.244 4.340 0.001 0.000 0.421 162 L C -0.629 176.223 176.870 -0.029 0.000 1.226 162 L CA 0.070 54.934 54.840 0.040 0.000 0.842 162 L CB -1.162 40.944 42.059 0.079 0.000 2.005 162 L HN 0.294 nan 8.230 nan 0.000 0.668 163 K N 0.219 120.414 120.400 -0.341 0.000 2.565 163 K HA 0.593 4.914 4.320 0.001 0.000 0.251 163 K C -1.423 174.876 176.600 -0.502 0.000 0.956 163 K CA -0.659 55.475 56.287 -0.255 0.000 0.809 163 K CB 2.142 34.557 32.500 -0.142 0.000 1.267 163 K HN -0.060 nan 8.250 nan 0.000 0.438 164 Y N -0.212 120.172 120.300 0.139 0.000 2.487 164 Y HA 0.516 5.067 4.550 0.001 0.000 0.337 164 Y C 0.733 176.724 175.900 0.152 0.000 1.076 164 Y CA -0.815 57.395 58.100 0.183 0.000 1.115 164 Y CB 1.984 40.566 38.460 0.203 0.000 1.235 164 Y HN 0.702 nan 8.280 nan 0.000 0.468 165 A N -0.009 122.980 122.820 0.281 0.000 2.545 165 A HA 0.213 4.534 4.320 0.001 0.000 0.263 165 A C 0.383 178.166 177.584 0.331 0.000 1.202 165 A CA -0.189 51.999 52.037 0.253 0.000 0.959 165 A CB -0.735 18.362 19.000 0.162 0.000 1.124 165 A HN 0.722 nan 8.150 nan 0.000 0.543 166 T N -1.579 113.162 114.554 0.312 0.000 2.855 166 T HA 0.214 4.564 4.350 0.001 0.000 0.314 166 T C 1.376 176.165 174.700 0.148 0.000 1.077 166 T CA 0.628 62.877 62.100 0.249 0.000 1.095 166 T CB 0.583 69.566 68.868 0.193 0.000 0.987 166 T HN 0.165 nan 8.240 nan 0.000 0.546 167 T N 1.550 116.062 114.554 -0.070 0.000 2.652 167 T HA -0.178 4.173 4.350 0.001 0.000 0.267 167 T C 2.080 176.500 174.700 -0.466 0.000 1.039 167 T CA 1.782 63.375 62.100 -0.845 0.000 1.153 167 T CB -0.351 68.250 68.868 -0.445 0.000 0.863 167 T HN 0.820 nan 8.240 nan 0.000 0.428 168 R N 2.037 122.451 120.500 -0.144 0.000 2.285 168 R HA 0.041 4.382 4.340 0.001 0.000 0.213 168 R C 2.181 178.429 176.300 -0.087 0.000 1.068 168 R CA 1.348 57.364 56.100 -0.139 0.000 1.004 168 R CB -0.655 29.616 30.300 -0.048 0.000 0.873 168 R HN 0.427 nan 8.270 nan 0.000 0.467 169 S N 0.463 116.163 115.700 -0.000 0.000 2.660 169 S HA 0.040 4.511 4.470 0.001 0.000 0.228 169 S C 1.556 176.211 174.600 0.092 0.000 0.966 169 S CA 0.221 58.465 58.200 0.074 0.000 0.940 169 S CB -0.440 62.870 63.200 0.184 0.000 0.773 169 S HN 0.440 nan 8.310 nan 0.000 0.535 170 I N 1.095 121.701 120.570 0.060 0.000 2.716 170 I HA 0.160 4.330 4.170 0.001 0.000 0.259 170 I C 1.620 177.764 176.117 0.045 0.000 1.172 170 I CA 0.253 61.621 61.300 0.114 0.000 1.478 170 I CB -0.468 37.639 38.000 0.178 0.000 1.104 170 I HN 0.389 nan 8.210 nan 0.000 0.439 171 A N 0.956 123.755 122.820 -0.035 0.000 2.371 171 A HA 0.171 4.492 4.320 0.001 0.000 0.257 171 A C 1.264 178.776 177.584 -0.121 0.000 1.089 171 A CA -0.379 51.607 52.037 -0.084 0.000 0.794 171 A CB 0.552 19.457 19.000 -0.158 0.000 1.029 171 A HN -0.005 nan 8.150 nan 0.000 0.488 172 K N 0.321 120.569 120.400 -0.255 0.000 2.001 172 K HA -0.151 4.170 4.320 0.001 0.000 0.214 172 K C -0.295 176.218 176.600 -0.145 0.000 1.050 172 K CA 1.840 57.922 56.287 -0.342 0.000 0.934 172 K CB -0.484 31.481 32.500 -0.893 0.000 0.718 172 K HN 0.737 nan 8.250 nan 0.000 0.443 173 Y N 0.809 121.080 120.300 -0.049 0.000 2.944 173 Y HA 0.367 4.918 4.550 0.001 0.000 0.335 173 Y C -2.312 173.505 175.900 -0.138 0.000 1.075 173 Y CA -4.318 53.734 58.100 -0.079 0.000 1.240 173 Y CB -0.110 38.317 38.460 -0.056 0.000 1.167 173 Y HN -0.010 nan 8.280 nan 0.000 0.555 174 P HA 0.196 nan 4.420 nan 0.000 0.269 174 P C -0.668 176.655 177.300 0.037 0.000 1.215 174 P CA -0.073 63.004 63.100 -0.037 0.000 0.780 174 P CB 1.211 32.901 31.700 -0.017 0.000 0.898 175 V N 1.746 121.710 119.914 0.082 0.000 2.610 175 V HA 0.487 4.607 4.120 0.001 0.000 0.298 175 V C 0.329 176.655 176.094 0.388 0.000 1.067 175 V CA -0.702 61.816 62.300 0.363 0.000 0.894 175 V CB 1.813 33.899 31.823 0.438 0.000 1.015 175 V HN 0.698 nan 8.190 nan 0.000 0.432 176 G N 4.540 113.543 108.800 0.338 0.000 2.325 176 G HA2 0.696 4.657 3.960 0.001 0.000 0.298 176 G HA3 0.696 4.657 3.960 0.001 0.000 0.298 176 G C -0.763 174.284 174.900 0.243 0.000 1.134 176 G CA -0.324 44.936 45.100 0.266 0.000 0.876 176 G HN 0.615 nan 8.290 nan 0.000 0.452 177 I N 1.652 122.376 120.570 0.256 0.000 2.362 177 I HA 0.344 4.515 4.170 0.001 0.000 0.289 177 I C -0.076 176.160 176.117 0.198 0.000 0.994 177 I CA -0.331 61.072 61.300 0.171 0.000 1.158 177 I CB 1.956 40.009 38.000 0.088 0.000 1.315 177 I HN 0.438 nan 8.210 nan 0.000 0.451 178 E N 5.230 125.531 120.200 0.167 0.000 2.272 178 E HA 0.672 5.023 4.350 0.001 0.000 0.269 178 E C -1.688 174.995 176.600 0.139 0.000 0.877 178 E CA -0.688 55.829 56.400 0.194 0.000 0.755 178 E CB 2.664 32.498 29.700 0.224 0.000 1.192 178 E HN 0.274 nan 8.360 nan 0.000 0.422 179 V N 2.223 122.213 119.914 0.127 0.000 2.577 179 V HA 0.701 4.822 4.120 0.001 0.000 0.303 179 V C 0.198 176.338 176.094 0.076 0.000 1.042 179 V CA -0.732 61.620 62.300 0.087 0.000 0.872 179 V CB 1.676 33.532 31.823 0.056 0.000 0.998 179 V HN 0.728 nan 8.190 nan 0.000 0.423 180 G N 4.337 113.174 108.800 0.062 0.000 2.453 180 G HA2 0.899 4.860 3.960 0.001 0.000 0.323 180 G HA3 0.899 4.860 3.960 0.001 0.000 0.323 180 G C -3.172 171.742 174.900 0.024 0.000 1.198 180 G CA -1.665 43.458 45.100 0.039 0.000 0.959 180 G HN 0.532 nan 8.290 nan 0.000 0.482 181 P HA 0.415 nan 4.420 nan 0.000 0.307 181 P C -1.551 175.749 177.300 -0.001 0.000 1.412 181 P CA -0.704 62.399 63.100 0.006 0.000 0.985 181 P CB 2.602 34.299 31.700 -0.005 0.000 1.098 182 Q N 4.073 123.875 119.800 0.003 0.000 2.589 182 Q HA 0.329 4.670 4.340 0.001 0.000 0.245 182 Q C -2.457 173.532 176.000 -0.017 0.000 0.931 182 Q CA -2.102 53.693 55.803 -0.013 0.000 0.730 182 Q CB 1.419 30.150 28.738 -0.013 0.000 1.315 182 Q HN 0.294 nan 8.270 nan 0.000 0.469 183 P HA -0.214 nan 4.420 nan 0.000 0.262 183 P C -0.769 176.505 177.300 -0.043 0.000 1.151 183 P CA 0.727 63.803 63.100 -0.039 0.000 0.757 183 P CB 0.548 32.221 31.700 -0.046 0.000 0.754 184 Q N 1.395 121.165 119.800 -0.051 0.000 2.349 184 Q HA 0.280 4.621 4.340 0.001 0.000 0.287 184 Q C 1.543 177.510 176.000 -0.055 0.000 1.044 184 Q CA 0.938 56.711 55.803 -0.051 0.000 0.918 184 Q CB -0.189 28.506 28.738 -0.070 0.000 1.242 184 Q HN 0.834 nan 8.270 nan 0.000 0.405 185 G N 0.433 109.204 108.800 -0.049 0.000 2.179 185 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 185 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 185 G C -0.017 174.847 174.900 -0.059 0.000 0.977 185 G CA 0.090 45.159 45.100 -0.052 0.000 0.641 185 G HN 0.442 nan 8.290 nan 0.000 0.533 186 V N 0.187 120.062 119.914 -0.065 0.000 2.919 186 V HA 0.833 4.954 4.120 0.001 0.000 0.316 186 V C -0.124 175.905 176.094 -0.108 0.000 1.077 186 V CA -0.680 61.570 62.300 -0.082 0.000 0.977 186 V CB 2.002 33.782 31.823 -0.072 0.000 1.039 186 V HN 0.621 nan 8.190 nan 0.000 0.441 187 L N 3.345 124.475 121.223 -0.155 0.000 2.454 187 L HA 0.552 4.892 4.340 0.001 0.000 0.258 187 L C -0.200 176.542 176.870 -0.212 0.000 1.025 187 L CA -0.106 54.595 54.840 -0.233 0.000 0.901 187 L CB 0.883 42.688 42.059 -0.424 0.000 1.210 187 L HN 0.552 nan 8.230 nan 0.000 0.457 188 R N 3.660 124.070 120.500 -0.149 0.000 2.210 188 R HA 0.460 4.800 4.340 0.001 0.000 0.338 188 R C 1.353 177.583 176.300 -0.117 0.000 1.062 188 R CA 0.330 56.361 56.100 -0.115 0.000 0.902 188 R CB 1.318 31.573 30.300 -0.075 0.000 1.050 188 R HN 0.805 nan 8.270 nan 0.000 0.461 189 A N 3.225 125.974 122.820 -0.118 0.000 2.139 189 A HA -0.250 4.071 4.320 0.001 0.000 0.221 189 A C 1.760 179.309 177.584 -0.059 0.000 1.159 189 A CA 1.951 53.931 52.037 -0.095 0.000 0.662 189 A CB -0.361 18.594 19.000 -0.075 0.000 0.796 189 A HN 0.898 nan 8.150 nan 0.000 0.463 190 D N -0.143 120.225 120.400 -0.053 0.000 2.103 190 D HA -0.131 4.510 4.640 0.001 0.000 0.199 190 D C 1.668 177.949 176.300 -0.032 0.000 0.978 190 D CA 0.999 54.977 54.000 -0.036 0.000 0.829 190 D CB -0.397 40.383 40.800 -0.032 0.000 0.981 190 D HN 0.342 nan 8.370 nan 0.000 0.464 191 I N 0.845 121.392 120.570 -0.038 0.000 2.676 191 I HA -0.063 4.108 4.170 0.001 0.000 0.259 191 I C 2.313 178.413 176.117 -0.029 0.000 1.194 191 I CA 0.285 61.569 61.300 -0.027 0.000 1.473 191 I CB -0.694 37.291 38.000 -0.026 0.000 1.096 191 I HN 0.089 nan 8.210 nan 0.000 0.443 192 L N 0.201 121.398 121.223 -0.044 0.000 2.675 192 L HA -0.122 4.218 4.340 0.001 0.000 0.238 192 L C 0.388 177.250 176.870 -0.013 0.000 1.155 192 L CA 1.327 56.149 54.840 -0.031 0.000 0.881 192 L CB -0.288 41.744 42.059 -0.044 0.000 1.008 192 L HN 0.117 nan 8.230 nan 0.000 0.443 193 D N -2.950 117.439 120.400 -0.018 0.000 2.368 193 D HA 0.010 4.651 4.640 0.001 0.000 0.305 193 D C 0.427 176.710 176.300 -0.028 0.000 1.143 193 D CA -0.177 53.812 54.000 -0.019 0.000 0.847 193 D CB 0.343 41.134 40.800 -0.014 0.000 1.357 193 D HN 0.271 nan 8.370 nan 0.000 0.526 200 K N 0.868 121.229 120.400 -0.064 0.000 2.442 200 K HA -0.119 4.201 4.320 0.001 0.000 0.198 200 K C 1.270 178.028 176.600 0.263 0.000 1.044 200 K CA 1.322 57.640 56.287 0.052 0.000 0.948 200 K CB 0.007 32.540 32.500 0.055 0.000 0.762 200 K HN 0.399 nan 8.250 nan 0.000 0.472 201 H N -2.054 116.990 119.070 -0.045 0.000 2.622 201 H HA 0.202 4.759 4.556 0.001 0.000 0.269 201 H C 1.196 176.507 175.328 -0.028 0.000 0.977 201 H CA 0.437 56.453 56.048 -0.053 0.000 1.179 201 H CB 0.624 30.326 29.762 -0.099 0.000 1.458 201 H HN 0.187 nan 8.280 nan 0.000 0.531 202 A N 0.436 123.330 122.820 0.123 0.000 1.942 202 A HA 0.116 4.437 4.320 0.001 0.000 0.209 202 A C 1.957 179.693 177.584 0.254 0.000 1.214 202 A CA 0.066 52.210 52.037 0.179 0.000 0.686 202 A CB -0.471 18.579 19.000 0.082 0.000 0.871 202 A HN 0.254 nan 8.150 nan 0.000 0.460 203 L N 0.276 121.609 121.223 0.183 0.000 2.450 203 L HA -0.230 4.111 4.340 0.001 0.000 0.225 203 L C 1.424 178.415 176.870 0.202 0.000 1.145 203 L CA 1.180 56.122 54.840 0.170 0.000 0.801 203 L CB -0.688 41.419 42.059 0.080 0.000 0.924 203 L HN 0.351 nan 8.230 nan 0.000 0.447 204 D N -0.260 120.277 120.400 0.228 0.000 2.154 204 D HA -0.153 4.487 4.640 0.001 0.000 0.211 204 D C 1.727 178.256 176.300 0.381 0.000 0.977 204 D CA 0.770 54.920 54.000 0.250 0.000 0.869 204 D CB -0.316 40.512 40.800 0.048 0.000 1.022 204 D HN 0.148 nan 8.370 nan 0.000 0.461 205 F N 0.949 121.076 119.950 0.295 0.000 2.449 205 F HA -0.028 4.499 4.527 0.001 0.000 0.299 205 F C 1.227 177.260 175.800 0.388 0.000 1.092 205 F CA 0.773 59.032 58.000 0.431 0.000 1.446 205 F CB -0.148 39.153 39.000 0.501 0.000 1.084 205 F HN -0.111 nan 8.300 nan 0.000 0.567 206 I N -0.998 119.641 120.570 0.116 0.000 3.810 206 I HA -0.012 4.159 4.170 0.001 0.000 0.322 206 I C 1.670 177.900 176.117 0.188 0.000 1.288 206 I CA 0.443 61.765 61.300 0.037 0.000 1.143 206 I CB -0.496 37.567 38.000 0.106 0.000 1.012 206 I HN 0.264 nan 8.210 nan 0.000 0.423 207 H N -1.517 117.661 119.070 0.180 0.000 2.067 207 H HA 0.043 4.600 4.556 0.001 0.000 0.220 207 H C 1.927 177.367 175.328 0.187 0.000 0.883 207 H CA 0.161 56.325 56.048 0.192 0.000 1.042 207 H CB 0.342 30.252 29.762 0.247 0.000 1.305 207 H HN 0.166 nan 8.280 nan 0.000 0.430 208 H N 0.241 119.436 119.070 0.208 0.000 2.353 208 H HA -0.161 4.396 4.556 0.001 0.000 0.298 208 H C 1.891 177.289 175.328 0.116 0.000 1.103 208 H CA 1.850 57.963 56.048 0.108 0.000 1.293 208 H CB -0.522 29.355 29.762 0.190 0.000 1.372 208 H HN 0.303 nan 8.280 nan 0.000 0.501 209 F N 1.828 121.855 119.950 0.127 0.000 2.115 209 F HA -0.304 4.224 4.527 0.001 0.000 0.300 209 F C 1.789 177.630 175.800 0.068 0.000 1.092 209 F CA 1.825 59.880 58.000 0.092 0.000 1.245 209 F CB -0.518 38.450 39.000 -0.052 0.000 0.995 209 F HN 0.218 nan 8.300 nan 0.000 0.481 210 N N 0.152 118.952 118.700 0.166 0.000 2.060 210 N HA -0.280 4.460 4.740 0.001 0.000 0.195 210 N C 1.659 177.092 175.510 -0.129 0.000 1.028 210 N CA 1.488 54.586 53.050 0.080 0.000 0.861 210 N CB -0.565 38.032 38.487 0.184 0.000 1.029 210 N HN 0.483 nan 8.380 nan 0.000 0.428 211 E N 0.293 120.407 120.200 -0.143 0.000 2.393 211 E HA -0.134 4.217 4.350 0.001 0.000 0.201 211 E C 0.710 177.174 176.600 -0.226 0.000 1.025 211 E CA 0.450 56.745 56.400 -0.175 0.000 0.856 211 E CB -0.203 29.398 29.700 -0.165 0.000 0.771 211 E HN 0.546 nan 8.360 nan 0.000 0.526 212 G N 2.181 110.774 108.800 -0.345 0.000 2.212 212 G HA2 -0.317 3.644 3.960 0.001 0.000 0.255 212 G HA3 -0.317 3.644 3.960 0.001 0.000 0.255 212 G C 0.025 174.692 174.900 -0.388 0.000 1.062 212 G CA 0.523 45.359 45.100 -0.440 0.000 0.815 212 G HN 0.233 nan 8.290 nan 0.000 0.497 213 K N 0.255 120.432 120.400 -0.371 0.000 2.237 213 K HA 0.490 4.811 4.320 0.001 0.000 0.270 213 K C 0.123 176.332 176.600 -0.652 0.000 1.015 213 K CA -0.346 55.724 56.287 -0.363 0.000 0.949 213 K CB 0.664 33.035 32.500 -0.215 0.000 0.976 213 K HN 0.360 nan 8.250 nan 0.000 0.472 214 E N 3.337 123.108 120.200 -0.715 0.000 2.312 214 E HA 0.357 4.708 4.350 0.001 0.000 0.267 214 E C -1.510 174.520 176.600 -0.950 0.000 0.894 214 E CA -0.778 55.058 56.400 -0.939 0.000 0.773 214 E CB 0.852 30.319 29.700 -0.388 0.000 1.241 214 E HN 0.406 nan 8.360 nan 0.000 0.432 215 F N 0.773 120.758 119.950 0.059 0.000 2.588 215 F HA 0.551 5.078 4.527 0.001 0.000 0.314 215 F C -2.315 173.525 175.800 0.067 0.000 1.069 215 F CA -3.124 54.909 58.000 0.057 0.000 0.931 215 F CB 0.188 39.228 39.000 0.066 0.000 1.260 215 F HN 0.191 nan 8.300 nan 0.000 0.465 216 P HA 0.155 nan 4.420 nan 0.000 0.268 216 P C -2.485 174.920 177.300 0.174 0.000 1.208 216 P CA -0.619 62.576 63.100 0.157 0.000 0.777 216 P CB 0.029 31.795 31.700 0.110 0.000 0.875 217 P HA -0.105 nan 4.420 nan 0.000 0.276 217 P C -0.476 176.842 177.300 0.029 0.000 1.300 217 P CA 0.497 63.648 63.100 0.084 0.000 0.909 217 P CB 0.135 31.864 31.700 0.047 0.000 1.036 218 C N -2.948 116.340 119.300 -0.020 0.000 2.994 218 C HA 0.849 5.310 4.460 0.001 0.000 0.305 218 C C 0.052 174.962 174.990 -0.134 0.000 1.251 218 C CA -0.547 58.390 59.018 -0.136 0.000 1.478 218 C CB 0.939 28.596 27.740 -0.138 0.000 1.922 218 C HN 0.599 nan 8.230 nan 0.000 0.472 219 A N 1.183 123.881 122.820 -0.205 0.000 2.676 219 A HA 0.503 4.823 4.320 0.001 0.000 0.258 219 A C 0.153 177.652 177.584 -0.140 0.000 0.898 219 A CA -0.327 51.629 52.037 -0.135 0.000 1.087 219 A CB -0.561 18.378 19.000 -0.102 0.000 1.214 219 A HN 1.208 nan 8.150 nan 0.000 0.474 220 I N -0.884 119.594 120.570 -0.152 0.000 3.085 220 I HA -0.044 4.127 4.170 0.001 0.000 0.302 220 I C 0.376 176.433 176.117 -0.100 0.000 1.234 220 I CA 0.561 61.796 61.300 -0.108 0.000 1.396 220 I CB -0.000 37.981 38.000 -0.031 0.000 1.385 220 I HN 0.379 nan 8.210 nan 0.000 0.533 221 E N 7.178 127.297 120.200 -0.135 0.000 1.932 221 E HA 0.252 4.602 4.350 0.001 0.000 0.275 221 E C 0.033 176.474 176.600 -0.264 0.000 1.159 221 E CA -0.521 55.777 56.400 -0.170 0.000 0.905 221 E CB 0.851 30.444 29.700 -0.179 0.000 1.059 221 E HN 0.674 nan 8.360 nan 0.000 0.400 222 V N 2.602 122.396 119.914 -0.200 0.000 3.513 222 V HA 0.408 4.529 4.120 0.001 0.000 0.297 222 V C -0.768 175.150 176.094 -0.293 0.000 1.058 222 V CA -0.472 61.706 62.300 -0.203 0.000 1.003 222 V CB 0.588 32.426 31.823 0.025 0.000 1.236 222 V HN 0.386 nan 8.190 nan 0.000 0.436 223 Y N 0.255 120.620 120.300 0.110 0.000 2.328 223 Y HA 0.678 5.229 4.550 0.001 0.000 0.337 223 Y C 0.238 176.215 175.900 0.128 0.000 0.966 223 Y CA -0.615 57.586 58.100 0.169 0.000 1.136 223 Y CB 1.186 39.866 38.460 0.366 0.000 1.170 223 Y HN 0.642 nan 8.280 nan 0.000 0.470 224 K N 3.373 123.880 120.400 0.177 0.000 2.221 224 K HA 0.450 4.770 4.320 0.001 0.000 0.258 224 K C -0.699 175.919 176.600 0.030 0.000 0.944 224 K CA -1.164 55.131 56.287 0.014 0.000 0.823 224 K CB 1.346 33.837 32.500 -0.014 0.000 1.113 224 K HN 0.707 nan 8.250 nan 0.000 0.431 225 I N 6.721 127.224 120.570 -0.112 0.000 2.742 225 I HA -0.088 4.083 4.170 0.001 0.000 0.287 225 I C 0.513 176.646 176.117 0.026 0.000 1.186 225 I CA 0.574 61.894 61.300 0.034 0.000 1.417 225 I CB 0.070 38.067 38.000 -0.004 0.000 1.377 225 I HN 0.718 nan 8.210 nan 0.000 0.556 226 I N 3.353 123.956 120.570 0.055 0.000 4.624 226 I HA 0.503 4.674 4.170 0.001 0.000 0.327 226 I C 0.065 176.191 176.117 0.016 0.000 1.295 226 I CA -0.189 61.132 61.300 0.035 0.000 1.267 226 I CB 0.245 38.273 38.000 0.046 0.000 1.249 226 I HN 0.605 nan 8.210 nan 0.000 0.440 227 E N 2.071 122.271 120.200 0.000 0.000 2.647 227 E HA 0.286 4.636 4.350 0.001 0.000 0.320 227 E C -1.416 175.118 176.600 -0.109 0.000 0.951 227 E CA -0.572 55.802 56.400 -0.043 0.000 0.809 227 E CB 1.635 31.310 29.700 -0.041 0.000 1.295 227 E HN 0.143 nan 8.360 nan 0.000 0.407 228 K N 2.025 122.348 120.400 -0.129 0.000 2.270 228 K HA 0.356 4.677 4.320 0.001 0.000 0.276 228 K C -0.576 175.848 176.600 -0.293 0.000 1.023 228 K CA -0.452 55.708 56.287 -0.212 0.000 0.955 228 K CB 1.576 33.977 32.500 -0.165 0.000 0.975 228 K HN 0.194 nan 8.250 nan 0.000 0.471 229 V N 3.952 123.562 119.914 -0.506 0.000 2.439 229 V HA 0.057 4.178 4.120 0.001 0.000 0.282 229 V C 0.144 176.087 176.094 -0.253 0.000 1.039 229 V CA -0.527 61.484 62.300 -0.480 0.000 0.913 229 V CB 1.402 32.629 31.823 -0.993 0.000 0.983 229 V HN 0.755 nan 8.190 nan 0.000 0.460 230 D N 1.998 122.306 120.400 -0.153 0.000 2.377 230 D HA 0.179 4.820 4.640 0.001 0.000 0.245 230 D C -0.815 175.380 176.300 -0.176 0.000 1.196 230 D CA 0.005 53.933 54.000 -0.119 0.000 0.962 230 D CB 0.955 41.698 40.800 -0.096 0.000 1.127 230 D HN 0.394 nan 8.370 nan 0.000 0.471 231 Y N 0.653 120.862 120.300 -0.151 0.000 2.341 231 Y HA 0.244 4.794 4.550 0.001 0.000 0.340 231 Y C -1.861 173.817 175.900 -0.369 0.000 0.997 231 Y CA -2.472 55.470 58.100 -0.264 0.000 1.149 231 Y CB 1.120 39.522 38.460 -0.098 0.000 1.171 231 Y HN -0.007 nan 8.280 nan 0.000 0.494 232 P HA 0.104 nan 4.420 nan 0.000 0.264 232 P C -0.700 176.546 177.300 -0.090 0.000 1.236 232 P CA 0.431 63.376 63.100 -0.258 0.000 0.811 232 P CB 0.253 31.733 31.700 -0.367 0.000 0.840 233 R N 2.645 123.109 120.500 -0.060 0.000 2.404 233 R HA 0.183 4.524 4.340 0.001 0.000 0.291 233 R C 1.075 177.352 176.300 -0.038 0.000 1.025 233 R CA -0.638 55.437 56.100 -0.042 0.000 0.991 233 R CB 0.727 31.011 30.300 -0.026 0.000 1.053 233 R HN 0.450 nan 8.270 nan 0.000 0.479 234 D N 1.386 121.766 120.400 -0.033 0.000 1.509 234 D HA -0.138 4.502 4.640 0.001 0.000 0.326 234 D C 0.516 176.804 176.300 -0.019 0.000 1.143 234 D CA 0.890 54.876 54.000 -0.024 0.000 0.938 234 D CB 0.173 40.960 40.800 -0.021 0.000 1.641 234 D HN 0.569 nan 8.370 nan 0.000 0.550 235 E N -1.395 118.796 120.200 -0.016 0.000 3.076 235 E HA 0.116 4.466 4.350 0.001 0.000 0.279 235 E C 1.778 178.371 176.600 -0.012 0.000 0.945 235 E CA -0.438 55.954 56.400 -0.013 0.000 1.046 235 E CB 0.048 29.742 29.700 -0.010 0.000 2.828 235 E HN 0.127 nan 8.360 nan 0.000 0.582 236 N N -0.019 118.675 118.700 -0.010 0.000 2.249 236 N HA -0.257 4.484 4.740 0.001 0.000 0.201 236 N C 1.112 176.616 175.510 -0.009 0.000 0.970 236 N CA 2.157 55.202 53.050 -0.009 0.000 0.925 236 N CB -0.143 38.338 38.487 -0.009 0.000 1.046 236 N HN 0.483 nan 8.380 nan 0.000 0.526 237 G N -1.166 107.626 108.800 -0.012 0.000 4.366 237 G HA2 -0.135 3.826 3.960 0.001 0.000 0.194 237 G HA3 -0.135 3.826 3.960 0.001 0.000 0.194 237 G C -0.219 174.670 174.900 -0.018 0.000 1.275 237 G CA 0.046 45.139 45.100 -0.012 0.000 0.847 237 G HN 0.298 nan 8.290 nan 0.000 0.299 238 E N 1.341 121.527 120.200 -0.023 0.000 2.485 238 E HA 0.309 4.660 4.350 0.001 0.000 0.266 238 E C 1.029 177.596 176.600 -0.055 0.000 1.090 238 E CA -0.105 56.273 56.400 -0.036 0.000 0.987 238 E CB 0.125 29.806 29.700 -0.032 0.000 0.974 238 E HN 0.373 nan 8.360 nan 0.000 0.455 239 I N 1.524 122.038 120.570 -0.092 0.000 3.543 239 I HA -0.008 4.163 4.170 0.001 0.000 0.262 239 I C 1.240 177.309 176.117 -0.080 0.000 1.301 239 I CA 1.327 62.543 61.300 -0.139 0.000 1.242 239 I CB 0.261 38.080 38.000 -0.302 0.000 1.402 239 I HN 0.670 nan 8.210 nan 0.000 0.671 240 A N 1.382 124.165 122.820 -0.062 0.000 1.704 240 A HA 0.759 5.079 4.320 0.001 0.000 0.211 240 A C 0.293 177.892 177.584 0.026 0.000 1.792 240 A CA 0.659 52.685 52.037 -0.018 0.000 1.264 240 A CB 0.106 19.093 19.000 -0.021 0.000 1.235 240 A HN 0.763 nan 8.150 nan 0.000 0.440 241 A N 0.631 123.493 122.820 0.071 0.000 2.414 241 A HA 0.635 4.956 4.320 0.001 0.000 0.286 241 A C -0.432 177.412 177.584 0.432 0.000 1.073 241 A CA -0.444 51.705 52.037 0.187 0.000 0.727 241 A CB 0.156 19.264 19.000 0.180 0.000 1.215 241 A HN 1.005 nan 8.150 nan 0.000 0.430 242 I N 0.261 121.094 120.570 0.438 0.000 2.797 242 I HA 0.579 4.750 4.170 0.001 0.000 0.310 242 I C 0.214 176.615 176.117 0.474 0.000 0.990 242 I CA -1.132 60.563 61.300 0.659 0.000 1.228 242 I CB 0.488 38.686 38.000 0.329 0.000 1.406 242 I HN 0.427 nan 8.210 nan 0.000 0.534 243 I N 3.759 124.514 120.570 0.308 0.000 3.184 243 I HA -0.185 3.985 4.170 0.001 0.000 0.333 243 I C 0.886 176.985 176.117 -0.030 0.000 1.214 243 I CA 1.057 62.287 61.300 -0.117 0.000 1.465 243 I CB -1.289 36.651 38.000 -0.100 0.000 1.308 243 I HN 0.743 nan 8.210 nan 0.000 0.525 244 H N 10.204 129.177 119.070 -0.163 0.000 2.690 244 H HA 0.145 4.702 4.556 0.001 0.000 0.365 244 H C -1.960 173.317 175.328 -0.084 0.000 1.142 244 H CA -1.463 54.536 56.048 -0.083 0.000 1.417 244 H CB 1.199 30.907 29.762 -0.090 0.000 1.446 244 H HN 0.288 nan 8.280 nan 0.000 0.599 245 P HA 0.078 nan 4.420 nan 0.000 0.230 245 P C -0.381 177.013 177.300 0.156 0.000 1.791 245 P CA 0.349 63.366 63.100 -0.138 0.000 1.020 245 P CB -0.311 31.252 31.700 -0.230 0.000 1.977 246 N N 0.386 119.212 118.700 0.209 0.000 1.976 246 N HA -0.052 4.688 4.740 0.001 0.000 0.273 246 N C 0.872 176.351 175.510 -0.052 0.000 1.228 246 N CA 0.003 53.108 53.050 0.091 0.000 0.762 246 N CB -0.509 38.020 38.487 0.070 0.000 1.535 246 N HN -0.008 nan 8.380 nan 0.000 0.577 247 L N 1.346 122.512 121.223 -0.095 0.000 2.298 247 L HA 0.424 4.765 4.340 0.001 0.000 0.209 247 L C 0.379 177.120 176.870 -0.216 0.000 1.084 247 L CA 0.957 55.652 54.840 -0.242 0.000 0.816 247 L CB -0.603 41.218 42.059 -0.397 0.000 0.967 247 L HN 0.260 nan 8.230 nan 0.000 0.460 248 Q N 1.869 121.583 119.800 -0.144 0.000 2.320 248 Q HA -0.052 4.288 4.340 0.001 0.000 0.311 248 Q C -0.439 175.499 176.000 -0.103 0.000 1.083 248 Q CA 1.069 56.804 55.803 -0.113 0.000 1.001 248 Q CB -0.578 28.119 28.738 -0.068 0.000 1.074 248 Q HN 0.447 nan 8.270 nan 0.000 0.379 249 D N 4.121 124.453 120.400 -0.113 0.000 2.718 249 D HA -0.166 4.475 4.640 0.001 0.000 0.242 249 D C -0.784 175.448 176.300 -0.113 0.000 1.123 249 D CA 0.619 54.559 54.000 -0.101 0.000 0.690 249 D CB -0.479 40.285 40.800 -0.061 0.000 1.059 249 D HN 0.718 nan 8.370 nan 0.000 0.429 250 Q N -0.135 119.564 119.800 -0.169 0.000 2.088 250 Q HA 0.117 4.458 4.340 0.001 0.000 0.270 250 Q C -0.396 175.468 176.000 -0.227 0.000 0.854 250 Q CA -0.217 55.486 55.803 -0.166 0.000 1.104 250 Q CB 0.562 29.194 28.738 -0.176 0.000 1.251 250 Q HN 0.366 nan 8.270 nan 0.000 0.436 251 D N -0.285 119.922 120.400 -0.322 0.000 2.378 251 D HA -0.018 4.623 4.640 0.001 0.000 0.238 251 D C 0.181 176.236 176.300 -0.409 0.000 1.180 251 D CA 0.293 53.949 54.000 -0.573 0.000 0.895 251 D CB 0.244 40.460 40.800 -0.974 0.000 1.192 251 D HN 0.149 nan 8.370 nan 0.000 0.438 252 W N -1.791 119.267 121.300 -0.404 0.000 2.612 252 W HA -0.274 4.387 4.660 0.001 0.000 0.266 252 W C 0.073 176.692 176.519 0.166 0.000 1.034 252 W CA 0.159 57.251 57.345 -0.422 0.000 0.531 252 W CB -1.424 27.476 29.460 -0.933 0.000 2.052 252 W HN 0.184 nan 8.180 nan 0.000 1.427 253 K N 1.193 121.762 120.400 0.281 0.000 2.156 253 K HA 0.402 4.722 4.320 0.001 0.000 0.250 253 K C -1.919 174.499 176.600 -0.303 0.000 0.955 253 K CA -1.902 54.516 56.287 0.219 0.000 0.855 253 K CB 1.093 33.617 32.500 0.039 0.000 1.101 253 K HN -0.324 nan 8.250 nan 0.000 0.434 254 P HA 0.032 nan 4.420 nan 0.000 0.269 254 P C -0.454 176.403 177.300 -0.738 0.000 1.209 254 P CA -0.310 62.114 63.100 -1.127 0.000 0.776 254 P CB 0.632 31.733 31.700 -0.998 0.000 0.876 255 L N 4.074 124.890 121.223 -0.678 0.000 2.678 255 L HA 0.285 4.625 4.340 0.001 0.000 0.250 255 L C 0.332 176.985 176.870 -0.362 0.000 1.455 255 L CA -0.708 53.856 54.840 -0.460 0.000 0.823 255 L CB -0.576 41.306 42.059 -0.296 0.000 1.107 255 L HN 0.334 nan 8.230 nan 0.000 0.514 256 H N 0.819 119.821 119.070 -0.113 0.000 2.964 256 H HA 0.056 4.613 4.556 0.001 0.000 0.368 256 H C -1.716 173.581 175.328 -0.051 0.000 1.212 256 H CA -1.204 54.803 56.048 -0.069 0.000 1.421 256 H CB -0.182 29.544 29.762 -0.061 0.000 1.385 256 H HN 0.223 nan 8.280 nan 0.000 0.614 257 P HA -0.184 nan 4.420 nan 0.000 0.218 257 P C 1.446 178.762 177.300 0.026 0.000 1.147 257 P CA 2.179 65.310 63.100 0.051 0.000 0.827 257 P CB -0.078 31.651 31.700 0.047 0.000 0.778 258 G N -1.475 107.341 108.800 0.027 0.000 2.441 258 G HA2 -0.067 3.894 3.960 0.001 0.000 0.212 258 G HA3 -0.067 3.894 3.960 0.001 0.000 0.212 258 G C -0.080 174.793 174.900 -0.046 0.000 1.164 258 G CA -0.097 44.999 45.100 -0.007 0.000 0.811 258 G HN 0.163 nan 8.290 nan 0.000 0.535 259 D N 2.493 122.865 120.400 -0.046 0.000 3.139 259 D HA 0.046 4.686 4.640 0.001 0.000 0.212 259 D C -1.656 174.543 176.300 -0.167 0.000 1.084 259 D CA 0.022 53.953 54.000 -0.116 0.000 0.777 259 D CB 0.790 41.503 40.800 -0.145 0.000 1.156 259 D HN 0.219 nan 8.370 nan 0.000 0.537 263 L N 3.078 124.501 121.223 0.333 0.000 2.333 263 L HA 0.798 5.138 4.340 0.001 0.000 0.280 263 L C 0.007 176.982 176.870 0.175 0.000 1.004 263 L CA -0.098 54.870 54.840 0.213 0.000 0.820 263 L CB 1.716 43.785 42.059 0.015 0.000 1.247 263 L HN 0.703 nan 8.230 nan 0.000 0.416 264 T N 1.911 116.546 114.554 0.134 0.000 2.909 264 T HA 0.335 4.685 4.350 0.001 0.000 0.289 264 T C 1.304 176.038 174.700 0.057 0.000 1.005 264 T CA -0.590 61.566 62.100 0.092 0.000 1.084 264 T CB 0.842 69.753 68.868 0.072 0.000 0.975 264 T HN 0.538 nan 8.240 nan 0.000 0.509 265 L N 1.335 122.581 121.223 0.039 0.000 2.353 265 L HA 0.091 4.432 4.340 0.001 0.000 0.220 265 L C 1.580 178.459 176.870 0.016 0.000 1.133 265 L CA 1.210 56.062 54.840 0.020 0.000 0.798 265 L CB -0.822 41.243 42.059 0.010 0.000 0.922 265 L HN 0.649 nan 8.230 nan 0.000 0.445 266 D N -0.153 120.259 120.400 0.021 0.000 2.325 266 D HA 0.279 4.920 4.640 0.001 0.000 0.225 266 D C 1.614 177.927 176.300 0.023 0.000 1.096 266 D CA 0.873 54.884 54.000 0.018 0.000 0.844 266 D CB 0.319 41.129 40.800 0.017 0.000 0.925 266 D HN 0.301 nan 8.370 nan 0.000 0.513 267 G N 0.938 109.754 108.800 0.028 0.000 2.194 267 G HA2 -0.297 3.664 3.960 0.001 0.000 0.236 267 G HA3 -0.297 3.664 3.960 0.001 0.000 0.236 267 G C 0.451 175.383 174.900 0.053 0.000 0.987 267 G CA 0.261 45.380 45.100 0.032 0.000 0.635 267 G HN 0.490 nan 8.290 nan 0.000 0.520 268 K N 0.414 120.852 120.400 0.063 0.000 2.090 268 K HA 0.763 5.084 4.320 0.001 0.000 0.249 268 K C -0.082 176.594 176.600 0.128 0.000 0.995 268 K CA -0.167 56.169 56.287 0.082 0.000 0.914 268 K CB 1.290 33.828 32.500 0.064 0.000 1.057 268 K HN 0.010 nan 8.250 nan 0.000 0.462 269 T N 1.232 115.866 114.554 0.134 0.000 2.948 269 T HA 0.531 4.882 4.350 0.001 0.000 0.285 269 T C -0.357 174.424 174.700 0.136 0.000 1.019 269 T CA -0.788 61.414 62.100 0.171 0.000 1.013 269 T CB 0.465 69.401 68.868 0.114 0.000 1.117 269 T HN 0.555 nan 8.240 nan 0.000 0.533 270 I N 2.994 123.660 120.570 0.159 0.000 2.603 270 I HA 0.263 4.434 4.170 0.001 0.000 0.276 270 I C -2.299 173.904 176.117 0.143 0.000 1.133 270 I CA -1.828 59.567 61.300 0.158 0.000 1.070 270 I CB 1.878 40.013 38.000 0.226 0.000 1.215 270 I HN 0.402 nan 8.210 nan 0.000 0.487 271 P HA 0.117 nan 4.420 nan 0.000 0.275 271 P C -0.613 176.726 177.300 0.065 0.000 1.270 271 P CA -0.494 62.627 63.100 0.035 0.000 0.791 271 P CB 1.280 32.985 31.700 0.008 0.000 1.089 272 L N 0.155 121.403 121.223 0.041 0.000 2.371 272 L HA 0.487 4.827 4.340 0.001 0.000 0.272 272 L C 0.712 177.616 176.870 0.057 0.000 1.124 272 L CA -0.019 54.859 54.840 0.064 0.000 0.816 272 L CB 0.143 42.227 42.059 0.041 0.000 1.129 272 L HN 0.544 nan 8.230 nan 0.000 0.448 273 G N 2.315 111.154 108.800 0.065 0.000 2.503 273 G HA2 0.524 4.485 3.960 0.001 0.000 0.257 273 G HA3 0.524 4.485 3.960 0.001 0.000 0.257 273 G C 0.108 175.034 174.900 0.044 0.000 1.214 273 G CA 0.242 45.372 45.100 0.049 0.000 0.839 273 G HN 1.309 nan 8.290 nan 0.000 0.559 274 G N 1.406 110.227 108.800 0.036 0.000 2.568 274 G HA2 0.090 4.051 3.960 0.001 0.000 0.222 274 G HA3 0.090 4.051 3.960 0.001 0.000 0.222 274 G C 0.114 175.037 174.900 0.038 0.000 1.321 274 G CA 0.886 46.007 45.100 0.036 0.000 0.893 274 G HN 1.574 nan 8.290 nan 0.000 0.569 275 D N -2.031 118.395 120.400 0.043 0.000 2.583 275 D HA 0.293 4.934 4.640 0.001 0.000 0.282 275 D C 0.763 177.100 176.300 0.061 0.000 1.485 275 D CA 0.651 54.678 54.000 0.046 0.000 0.834 275 D CB -0.955 39.863 40.800 0.031 0.000 1.258 275 D HN 1.245 nan 8.370 nan 0.000 0.470 276 C N 0.154 119.493 119.300 0.065 0.000 2.358 276 C HA 0.842 5.302 4.460 0.001 0.000 0.342 276 C C 0.641 175.686 174.990 0.093 0.000 1.234 276 C CA -0.422 58.643 59.018 0.080 0.000 1.969 276 C CB 0.836 28.618 27.740 0.069 0.000 2.346 276 C HN 0.158 nan 8.230 nan 0.000 0.525 277 T N 2.716 117.343 114.554 0.122 0.000 2.918 277 T HA 0.499 4.850 4.350 0.001 0.000 0.302 277 T C 0.317 175.041 174.700 0.039 0.000 1.045 277 T CA 0.173 62.313 62.100 0.067 0.000 1.114 277 T CB 0.809 69.749 68.868 0.120 0.000 0.965 277 T HN 1.556 nan 8.240 nan 0.000 0.540 278 V N 0.617 120.473 119.914 -0.097 0.000 3.159 278 V HA 0.667 4.787 4.120 0.001 0.000 0.308 278 V C -2.089 173.923 176.094 -0.137 0.000 1.190 278 V CA -1.194 61.132 62.300 0.043 0.000 1.037 278 V CB 1.893 33.775 31.823 0.097 0.000 1.060 278 V HN 0.733 nan 8.190 nan 0.000 0.437 279 Y N 3.055 123.419 120.300 0.106 0.000 2.805 279 Y HA 0.572 5.123 4.550 0.002 0.000 0.339 279 Y C -2.392 173.505 175.900 -0.005 0.000 1.012 279 Y CA -2.732 55.418 58.100 0.082 0.000 1.262 279 Y CB 1.288 39.919 38.460 0.284 0.000 1.100 279 Y HN 0.515 nan 8.280 nan 0.000 0.559 280 P HA -0.009 nan 4.420 nan 0.000 0.265 280 P C -0.287 176.855 177.300 -0.265 0.000 1.187 280 P CA 0.486 63.559 63.100 -0.045 0.000 0.766 280 P CB 1.817 33.309 31.700 -0.348 0.000 0.820 281 V N 3.957 123.705 119.914 -0.276 0.000 3.040 281 V HA 0.367 4.488 4.120 0.001 0.000 0.312 281 V C 0.100 175.952 176.094 -0.404 0.000 1.115 281 V CA -0.478 61.378 62.300 -0.740 0.000 0.998 281 V CB 1.053 32.260 31.823 -1.027 0.000 1.042 281 V HN 0.439 nan 8.190 nan 0.000 0.433 282 F N 0.826 120.494 119.950 -0.470 0.000 3.080 282 F HA -0.168 4.359 4.527 0.001 0.000 0.292 282 F C 0.388 176.125 175.800 -0.104 0.000 0.891 282 F CA 0.251 58.109 58.000 -0.237 0.000 1.086 282 F CB -1.633 37.250 39.000 -0.196 0.000 1.095 282 F HN 0.175 nan 8.300 nan 0.000 0.633 283 V N 1.484 121.355 119.914 -0.072 0.000 2.446 283 V HA 0.168 4.289 4.120 0.001 0.000 0.276 283 V C 1.197 177.285 176.094 -0.010 0.000 1.030 283 V CA 0.106 62.355 62.300 -0.085 0.000 1.033 283 V CB 0.909 32.580 31.823 -0.254 0.000 0.993 283 V HN 0.601 nan 8.190 nan 0.000 0.477 284 N N 2.631 121.363 118.700 0.053 0.000 2.746 284 N HA -0.166 4.574 4.740 0.001 0.000 0.250 284 N C -0.152 175.498 175.510 0.233 0.000 1.055 284 N CA 0.834 53.979 53.050 0.158 0.000 0.699 284 N CB -0.560 38.004 38.487 0.128 0.000 0.919 284 N HN 0.950 nan 8.380 nan 0.000 0.548 285 E N 0.155 120.509 120.200 0.256 0.000 2.229 285 E HA 0.678 5.029 4.350 0.001 0.000 0.283 285 E C 1.162 177.907 176.600 0.242 0.000 1.030 285 E CA 0.182 56.718 56.400 0.226 0.000 0.836 285 E CB 0.819 30.701 29.700 0.304 0.000 1.068 285 E HN 0.279 nan 8.360 nan 0.000 0.401 286 A N 5.783 128.664 122.820 0.103 0.000 1.852 286 A HA -0.212 4.108 4.320 0.001 0.000 0.217 286 A C 2.106 179.687 177.584 -0.005 0.000 1.215 286 A CA 2.801 54.851 52.037 0.022 0.000 0.641 286 A CB -1.546 17.397 19.000 -0.095 0.000 0.838 286 A HN 0.941 nan 8.150 nan 0.000 0.450 287 A N -0.778 121.883 122.820 -0.265 0.000 2.067 287 A HA -0.254 4.067 4.320 0.001 0.000 0.218 287 A C 1.693 179.196 177.584 -0.135 0.000 1.395 287 A CA 2.228 54.041 52.037 -0.373 0.000 0.821 287 A CB -1.795 16.685 19.000 -0.867 0.000 0.822 287 A HN 0.934 nan 8.150 nan 0.000 0.502 288 Y N -1.171 119.172 120.300 0.073 0.000 2.853 288 Y HA -0.207 4.343 4.550 0.001 0.000 0.274 288 Y C 1.680 177.657 175.900 0.128 0.000 1.168 288 Y CA 0.800 58.936 58.100 0.060 0.000 1.620 288 Y CB -1.808 36.636 38.460 -0.026 0.000 0.958 288 Y HN 0.443 nan 8.280 nan 0.000 0.629 289 Y N 0.158 120.528 120.300 0.117 0.000 2.263 289 Y HA -0.155 4.396 4.550 0.001 0.000 0.292 289 Y C 2.385 178.356 175.900 0.118 0.000 1.130 289 Y CA 1.476 59.661 58.100 0.143 0.000 1.179 289 Y CB -0.176 38.338 38.460 0.089 0.000 0.998 289 Y HN 0.263 nan 8.280 nan 0.000 0.532 290 E N 0.373 120.716 120.200 0.239 0.000 2.401 290 E HA -0.214 4.137 4.350 0.001 0.000 0.199 290 E C 1.653 178.335 176.600 0.137 0.000 1.023 290 E CA 0.793 57.287 56.400 0.158 0.000 0.859 290 E CB -0.017 29.757 29.700 0.123 0.000 0.780 290 E HN 0.291 nan 8.360 nan 0.000 0.523 291 K N 0.343 120.835 120.400 0.153 0.000 2.404 291 K HA 0.014 4.334 4.320 0.001 0.000 0.194 291 K C -0.172 176.479 176.600 0.086 0.000 1.023 291 K CA 0.270 56.623 56.287 0.109 0.000 1.094 291 K CB 0.236 32.806 32.500 0.116 0.000 0.841 291 K HN -0.005 nan 8.250 nan 0.000 0.523 292 K N 1.001 121.472 120.400 0.117 0.000 3.230 292 K HA -0.198 4.123 4.320 0.001 0.000 0.285 292 K C -0.487 176.176 176.600 0.106 0.000 1.196 292 K CA 0.889 57.259 56.287 0.139 0.000 0.838 292 K CB -1.404 31.149 32.500 0.089 0.000 1.262 292 K HN 0.307 nan 8.250 nan 0.000 0.492 293 E N 0.594 120.819 120.200 0.041 0.000 2.156 293 E HA 0.452 4.803 4.350 0.001 0.000 0.279 293 E C 0.442 176.930 176.600 -0.187 0.000 0.965 293 E CA 0.405 56.765 56.400 -0.066 0.000 0.789 293 E CB 1.525 31.200 29.700 -0.042 0.000 1.098 293 E HN 0.233 nan 8.360 nan 0.000 0.397 294 A N 4.851 127.504 122.820 -0.278 0.000 1.973 294 A HA 0.285 4.605 4.320 0.001 0.000 0.210 294 A C 0.083 177.735 177.584 0.112 0.000 1.200 294 A CA 0.872 52.735 52.037 -0.289 0.000 0.707 294 A CB 0.008 18.816 19.000 -0.320 0.000 0.862 294 A HN 0.680 nan 8.150 nan 0.000 0.461 295 F N -4.434 115.415 119.950 -0.169 0.000 2.944 295 F HA 0.656 5.183 4.527 0.001 0.000 0.324 295 F C -0.895 174.862 175.800 -0.072 0.000 1.151 295 F CA -1.321 56.612 58.000 -0.112 0.000 0.883 295 F CB 0.641 39.543 39.000 -0.164 0.000 1.341 295 F HN 0.168 nan 8.300 nan 0.000 0.456 296 A N 1.939 124.788 122.820 0.049 0.000 2.271 296 A HA 0.623 4.944 4.320 0.001 0.000 0.317 296 A C -0.701 176.933 177.584 0.084 0.000 1.245 296 A CA -0.811 51.204 52.037 -0.036 0.000 0.857 296 A CB 0.844 19.918 19.000 0.123 0.000 1.175 296 A HN 0.798 nan 8.150 nan 0.000 0.512 297 K N 1.825 122.184 120.400 -0.068 0.000 2.276 297 K HA 0.446 4.767 4.320 0.001 0.000 0.283 297 K C -0.123 176.564 176.600 0.144 0.000 1.044 297 K CA 0.172 56.525 56.287 0.110 0.000 0.944 297 K CB 0.547 33.050 32.500 0.004 0.000 1.012 297 K HN 0.822 nan 8.250 nan 0.000 0.472 298 T N -0.040 114.640 114.554 0.211 0.000 2.900 298 T HA 0.341 4.691 4.350 0.001 0.000 0.295 298 T C -0.393 174.478 174.700 0.286 0.000 1.044 298 T CA -0.897 61.351 62.100 0.247 0.000 0.995 298 T CB 1.580 70.650 68.868 0.337 0.000 1.072 298 T HN 0.547 nan 8.240 nan 0.000 0.473 299 T N -0.185 114.509 114.554 0.234 0.000 2.795 299 T HA 0.441 4.792 4.350 0.001 0.000 0.282 299 T C 0.315 175.124 174.700 0.182 0.000 0.980 299 T CA -0.945 61.288 62.100 0.220 0.000 1.012 299 T CB 1.269 70.215 68.868 0.130 0.000 0.936 299 T HN 0.787 nan 8.240 nan 0.000 0.457 300 K N 3.012 123.499 120.400 0.144 0.000 3.358 300 K HA 0.143 4.464 4.320 0.001 0.000 0.297 300 K C 0.656 177.155 176.600 -0.169 0.000 1.064 300 K CA -0.496 55.683 56.287 -0.180 0.000 1.144 300 K CB -1.024 31.172 32.500 -0.507 0.000 1.289 300 K HN 0.682 nan 8.250 nan 0.000 0.372 301 L N -1.350 119.838 121.223 -0.058 0.000 2.516 301 L HA 0.054 4.395 4.340 0.001 0.000 0.288 301 L C -0.015 176.804 176.870 -0.085 0.000 1.246 301 L CA 0.299 55.112 54.840 -0.045 0.000 0.844 301 L CB 0.154 42.212 42.059 -0.002 0.000 1.106 301 L HN -0.032 nan 8.230 nan 0.000 0.509 302 T N 3.123 117.640 114.554 -0.061 0.000 2.816 302 T HA 0.610 4.961 4.350 0.001 0.000 0.282 302 T C -0.158 174.514 174.700 -0.047 0.000 0.993 302 T CA -0.499 61.561 62.100 -0.066 0.000 0.994 302 T CB 0.974 69.811 68.868 -0.053 0.000 1.025 302 T HN 0.515 nan 8.240 nan 0.000 0.529 303 L N 2.970 124.163 121.223 -0.051 0.000 2.595 303 L HA 0.334 4.675 4.340 0.001 0.000 0.259 303 L C -0.902 175.943 176.870 -0.041 0.000 1.033 303 L CA -0.404 54.416 54.840 -0.033 0.000 0.901 303 L CB 1.072 43.117 42.059 -0.022 0.000 1.151 303 L HN 0.669 nan 8.230 nan 0.000 0.453 304 N N 1.122 119.803 118.700 -0.031 0.000 2.456 304 N HA 0.767 5.508 4.740 0.001 0.000 0.296 304 N C 0.190 175.689 175.510 -0.017 0.000 1.102 304 N CA -0.136 52.894 53.050 -0.034 0.000 0.924 304 N CB 3.054 41.526 38.487 -0.026 0.000 1.186 304 N HN 0.583 nan 8.380 nan 0.000 0.492 305 A N 1.443 124.253 122.820 -0.017 0.000 3.251 305 A HA 0.631 4.952 4.320 0.001 0.000 0.194 305 A C -0.437 177.157 177.584 0.017 0.000 1.365 305 A CA 0.093 52.132 52.037 0.004 0.000 1.543 305 A CB 0.689 19.691 19.000 0.005 0.000 1.626 305 A HN 0.620 nan 8.150 nan 0.000 0.563 306 K N -0.578 119.844 120.400 0.037 0.000 2.598 306 K HA 0.412 4.733 4.320 0.001 0.000 0.271 306 K C -0.546 176.115 176.600 0.102 0.000 0.947 306 K CA 0.103 56.424 56.287 0.056 0.000 0.854 306 K CB 1.488 34.018 32.500 0.050 0.000 1.401 306 K HN 0.953 nan 8.250 nan 0.000 0.415 307 S N 2.380 118.148 115.700 0.114 0.000 2.553 307 S HA 0.267 4.738 4.470 0.001 0.000 0.271 307 S C 0.488 175.217 174.600 0.215 0.000 1.362 307 S CA 0.053 58.360 58.200 0.179 0.000 1.010 307 S CB -0.240 63.033 63.200 0.122 0.000 0.865 307 S HN 0.603 nan 8.310 nan 0.000 0.543 308 I N -2.564 118.201 120.570 0.326 0.000 2.775 308 I HA 0.700 4.871 4.170 0.001 0.000 0.295 308 I C -0.816 175.468 176.117 0.277 0.000 1.287 308 I CA -1.113 60.399 61.300 0.353 0.000 1.029 308 I CB 2.118 40.443 38.000 0.543 0.000 1.282 308 I HN 0.848 nan 8.210 nan 0.000 0.426 309 R N 3.900 124.471 120.500 0.118 0.000 2.888 309 R HA 0.814 5.154 4.340 0.001 0.000 0.266 309 R C -1.561 174.593 176.300 -0.243 0.000 1.020 309 R CA -0.444 55.582 56.100 -0.124 0.000 0.963 309 R CB 2.279 32.507 30.300 -0.122 0.000 1.197 309 R HN 0.977 nan 8.270 nan 0.000 0.481 310 C N 0.000 118.967 119.300 -0.555 0.000 2.653 310 C HA 0.000 4.461 4.460 0.001 0.000 0.325 310 C CA 0.000 58.664 59.018 -0.590 0.000 1.963 310 C CB 0.000 27.055 27.740 -1.143 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568