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 2x8i_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MXXXXXXXEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 51.934 52.037 -0.171 0.000 0.836 2 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 3 V N 2.175 122.102 119.914 0.021 0.000 2.379 3 V HA -0.062 4.060 4.120 0.003 0.000 0.245 3 V C -0.498 175.639 176.094 0.072 0.000 1.044 3 V CA 2.586 64.917 62.300 0.050 0.000 1.036 3 V CB -1.132 30.712 31.823 0.035 0.000 0.664 3 V HN 0.784 nan 8.190 nan 0.000 0.453 4 P HA -0.152 nan 4.420 nan 0.000 0.217 4 P C 1.705 179.085 177.300 0.134 0.000 1.151 4 P CA 1.249 64.396 63.100 0.079 0.000 0.828 4 P CB -0.116 31.621 31.700 0.061 0.000 0.788 5 F N 1.405 121.363 119.950 0.014 0.000 2.095 5 F HA -0.201 4.328 4.527 0.003 0.000 0.298 5 F C 1.921 177.824 175.800 0.171 0.000 1.104 5 F CA 1.581 59.611 58.000 0.051 0.000 1.232 5 F CB -0.793 38.136 39.000 -0.117 0.000 0.987 5 F HN -0.222 nan 8.300 nan 0.000 0.475 6 V N -1.362 118.667 119.914 0.191 0.000 2.759 6 V HA -0.042 4.080 4.120 0.003 0.000 0.256 6 V C 2.119 178.239 176.094 0.043 0.000 1.080 6 V CA 1.868 64.237 62.300 0.116 0.000 1.101 6 V CB -1.946 29.968 31.823 0.152 0.000 0.698 6 V HN 0.440 nan 8.190 nan 0.000 0.477 7 E N 0.819 121.042 120.200 0.039 0.000 2.150 7 E HA -0.236 4.116 4.350 0.003 0.000 0.193 7 E C 1.652 178.233 176.600 -0.032 0.000 0.985 7 E CA 1.646 58.051 56.400 0.009 0.000 0.814 7 E CB -0.653 29.057 29.700 0.016 0.000 0.752 7 E HN 0.764 nan 8.360 nan 0.000 0.466 8 D N -2.384 117.991 120.400 -0.041 0.000 2.392 8 D HA 0.156 4.798 4.640 0.003 0.000 0.206 8 D C -0.551 175.546 176.300 -0.338 0.000 1.046 8 D CA -0.039 53.870 54.000 -0.152 0.000 0.865 8 D CB 0.199 40.929 40.800 -0.116 0.000 0.969 8 D HN 0.531 nan 8.370 nan 0.000 0.509 9 W N 1.314 122.355 121.300 -0.433 0.000 2.532 9 W HA 0.321 4.982 4.660 0.003 0.000 0.321 9 W C -0.313 176.055 176.519 -0.250 0.000 1.037 9 W CA -1.012 56.052 57.345 -0.468 0.000 1.220 9 W CB 1.022 29.846 29.460 -1.060 0.000 1.361 9 W HN -0.317 nan 8.180 nan 0.000 0.468 10 D N 3.115 123.536 120.400 0.034 0.000 2.295 10 D HA 0.188 4.830 4.640 0.003 0.000 0.248 10 D C -0.477 175.889 176.300 0.110 0.000 1.154 10 D CA -0.175 53.853 54.000 0.046 0.000 0.857 10 D CB 0.929 41.728 40.800 -0.002 0.000 1.117 10 D HN 0.358 nan 8.370 nan 0.000 0.468 11 L N 5.228 126.525 121.223 0.123 0.000 2.462 11 L HA 0.070 4.412 4.340 0.003 0.000 0.283 11 L C 1.579 178.494 176.870 0.074 0.000 1.166 11 L CA -0.610 54.307 54.840 0.128 0.000 0.964 11 L CB 0.712 42.857 42.059 0.143 0.000 1.294 11 L HN 0.339 nan 8.230 nan 0.000 0.449 12 V N 2.530 122.476 119.914 0.053 0.000 2.270 12 V HA -0.147 3.975 4.120 0.003 0.000 0.245 12 V C 0.856 176.966 176.094 0.026 0.000 1.043 12 V CA 1.495 63.811 62.300 0.026 0.000 1.014 12 V CB -0.473 31.351 31.823 0.002 0.000 0.645 12 V HN 0.978 nan 8.190 nan 0.000 0.447 13 Q N -2.147 117.669 119.800 0.026 0.000 2.633 13 Q HA 0.301 4.643 4.340 0.003 0.000 0.289 13 Q C -1.372 174.650 176.000 0.036 0.000 0.940 13 Q CA -0.681 55.140 55.803 0.030 0.000 0.785 13 Q CB 1.485 30.240 28.738 0.028 0.000 1.467 13 Q HN 0.107 nan 8.270 nan 0.000 0.401 14 T N 2.011 116.587 114.554 0.037 0.000 2.794 14 T HA 0.280 4.632 4.350 0.003 0.000 0.296 14 T C 0.988 175.718 174.700 0.050 0.000 0.949 14 T CA -0.231 61.892 62.100 0.039 0.000 1.101 14 T CB 0.356 69.243 68.868 0.031 0.000 0.905 14 T HN 0.471 nan 8.240 nan 0.000 0.516 15 L N 2.071 123.332 121.223 0.063 0.000 2.249 15 L HA 0.364 4.706 4.340 0.003 0.000 0.207 15 L C 1.377 178.287 176.870 0.066 0.000 1.090 15 L CA 0.184 55.077 54.840 0.088 0.000 0.802 15 L CB -0.010 42.129 42.059 0.133 0.000 0.947 15 L HN 0.775 nan 8.230 nan 0.000 0.453 16 G N -0.483 108.346 108.800 0.048 0.000 2.632 16 G HA2 0.456 4.418 3.960 0.003 0.000 0.292 16 G HA3 0.456 4.418 3.960 0.003 0.000 0.292 16 G C -1.717 173.196 174.900 0.021 0.000 1.465 16 G CA -0.521 44.599 45.100 0.034 0.000 0.824 16 G HN -0.068 nan 8.290 nan 0.000 0.509 17 E N -0.452 119.757 120.200 0.014 0.000 2.210 17 E HA 0.604 4.956 4.350 0.003 0.000 0.266 17 E C 0.217 176.819 176.600 0.003 0.000 0.883 17 E CA -0.758 55.645 56.400 0.006 0.000 0.761 17 E CB 2.476 32.178 29.700 0.005 0.000 1.156 17 E HN 0.681 nan 8.360 nan 0.000 0.412 18 G N 0.549 109.346 108.800 -0.004 0.000 3.075 18 G HA2 0.487 4.449 3.960 0.003 0.000 0.253 18 G HA3 0.487 4.449 3.960 0.003 0.000 0.253 18 G C 0.537 175.432 174.900 -0.009 0.000 1.353 18 G CA -0.027 45.069 45.100 -0.006 0.000 1.051 18 G HN 0.513 nan 8.290 nan 0.000 0.553 19 A N -1.931 120.883 122.820 -0.010 0.000 1.898 19 A HA 0.271 4.593 4.320 0.003 0.000 0.216 19 A C 1.842 179.417 177.584 -0.015 0.000 1.181 19 A CA 2.393 54.424 52.037 -0.010 0.000 0.620 19 A CB -0.957 18.038 19.000 -0.008 0.000 0.819 19 A HN 1.628 nan 8.150 nan 0.000 0.442 20 Y N -0.916 119.370 120.300 -0.022 0.000 2.720 20 Y HA 0.491 5.043 4.550 0.003 0.000 0.277 20 Y C 0.929 176.804 175.900 -0.042 0.000 1.144 20 Y CA 0.127 58.210 58.100 -0.029 0.000 1.221 20 Y CB -0.532 37.910 38.460 -0.031 0.000 1.163 20 Y HN 1.120 nan 8.280 nan 0.000 0.537 21 G N -0.299 108.479 108.800 -0.038 0.000 2.332 21 G HA2 0.404 4.366 3.960 0.003 0.000 0.265 21 G HA3 0.404 4.366 3.960 0.003 0.000 0.265 21 G C -1.097 173.781 174.900 -0.037 0.000 1.329 21 G CA -0.135 44.935 45.100 -0.049 0.000 0.949 21 G HN 0.995 nan 8.290 nan 0.000 0.476 22 E N -1.816 118.357 120.200 -0.044 0.000 2.433 22 E HA 0.671 5.023 4.350 0.003 0.000 0.278 22 E C -1.621 174.963 176.600 -0.027 0.000 0.976 22 E CA -1.029 55.357 56.400 -0.024 0.000 0.793 22 E CB 2.231 31.925 29.700 -0.010 0.000 1.311 22 E HN 0.667 nan 8.360 nan 0.000 0.460 23 V N 1.423 121.336 119.914 -0.002 0.000 2.459 23 V HA 0.332 4.454 4.120 0.003 0.000 0.295 23 V C -0.342 175.769 176.094 0.029 0.000 1.029 23 V CA -0.645 61.660 62.300 0.008 0.000 0.874 23 V CB 1.278 33.120 31.823 0.032 0.000 0.985 23 V HN 0.583 nan 8.190 nan 0.000 0.438 24 Q N 2.758 122.575 119.800 0.028 0.000 2.348 24 Q HA 0.574 4.916 4.340 0.003 0.000 0.271 24 Q C -1.195 174.834 176.000 0.048 0.000 1.067 24 Q CA -1.127 54.703 55.803 0.045 0.000 0.839 24 Q CB 3.104 31.876 28.738 0.056 0.000 1.354 24 Q HN 0.584 nan 8.270 nan 0.000 0.447 25 L N 1.578 122.814 121.223 0.021 0.000 2.278 25 L HA 0.521 4.863 4.340 0.003 0.000 0.287 25 L C -1.089 175.802 176.870 0.034 0.000 1.072 25 L CA 0.153 54.957 54.840 -0.060 0.000 0.819 25 L CB 0.574 42.517 42.059 -0.193 0.000 1.176 25 L HN 0.704 nan 8.230 nan 0.000 0.435 26 A N 5.265 128.163 122.820 0.129 0.000 2.330 26 A HA 0.791 5.113 4.320 0.003 0.000 0.327 26 A C -1.154 176.660 177.584 0.384 0.000 1.155 26 A CA -0.547 51.676 52.037 0.310 0.000 0.803 26 A CB 1.329 20.625 19.000 0.494 0.000 1.208 26 A HN 0.537 nan 8.150 nan 0.000 0.477 27 V N 3.702 123.790 119.914 0.290 0.000 2.525 27 V HA 0.257 4.379 4.120 0.003 0.000 0.299 27 V C -0.004 175.961 176.094 -0.214 0.000 1.034 27 V CA -1.062 61.289 62.300 0.085 0.000 0.863 27 V CB 1.704 33.515 31.823 -0.020 0.000 0.999 27 V HN 0.966 nan 8.190 nan 0.000 0.423 28 N N 3.963 122.188 118.700 -0.792 0.000 2.468 28 N HA 0.132 4.874 4.740 0.003 0.000 0.265 28 N C 1.168 176.310 175.510 -0.614 0.000 1.199 28 N CA 0.010 52.278 53.050 -1.304 0.000 0.928 28 N CB 1.069 38.499 38.487 -1.761 0.000 1.059 28 N HN 0.567 nan 8.380 nan 0.000 0.467 29 R N 2.380 122.591 120.500 -0.481 0.000 2.096 29 R HA -0.076 4.267 4.340 0.003 0.000 0.235 29 R C 1.769 177.927 176.300 -0.237 0.000 1.127 29 R CA 1.129 57.063 56.100 -0.276 0.000 0.968 29 R CB 0.020 30.195 30.300 -0.209 0.000 0.861 29 R HN 0.414 nan 8.270 nan 0.000 0.440 30 V N 0.147 119.897 119.914 -0.272 0.000 2.302 30 V HA -0.169 3.953 4.120 0.003 0.000 0.243 30 V C 2.425 178.406 176.094 -0.188 0.000 1.036 30 V CA 2.208 64.388 62.300 -0.200 0.000 1.020 30 V CB -0.330 31.382 31.823 -0.185 0.000 0.657 30 V HN 0.531 nan 8.190 nan 0.000 0.453 31 T N -3.204 111.202 114.554 -0.247 0.000 3.051 31 T HA 0.028 4.380 4.350 0.003 0.000 0.255 31 T C 0.878 175.476 174.700 -0.171 0.000 1.085 31 T CA 0.744 62.729 62.100 -0.191 0.000 1.109 31 T CB -0.095 68.653 68.868 -0.198 0.000 0.921 31 T HN 0.602 nan 8.240 nan 0.000 0.488 32 E N 0.632 120.697 120.200 -0.224 0.000 3.170 32 E HA -0.200 4.152 4.350 0.003 0.000 0.284 32 E C -0.016 176.519 176.600 -0.109 0.000 0.967 32 E CA 0.625 56.928 56.400 -0.161 0.000 0.919 32 E CB -1.743 27.902 29.700 -0.091 0.000 1.469 32 E HN 0.857 nan 8.360 nan 0.000 0.444 33 E N 0.573 120.684 120.200 -0.149 0.000 2.414 33 E HA 0.298 4.650 4.350 0.003 0.000 0.263 33 E C -0.370 176.303 176.600 0.123 0.000 1.000 33 E CA 0.480 56.880 56.400 0.000 0.000 0.914 33 E CB 0.589 30.312 29.700 0.038 0.000 0.948 33 E HN 0.276 nan 8.360 nan 0.000 0.444 34 A N 3.953 126.909 122.820 0.226 0.000 2.317 34 A HA 0.591 4.913 4.320 0.003 0.000 0.327 34 A C -1.085 176.732 177.584 0.388 0.000 1.178 34 A CA -0.632 51.558 52.037 0.256 0.000 0.817 34 A CB 1.425 20.507 19.000 0.137 0.000 1.189 34 A HN 0.410 nan 8.150 nan 0.000 0.489 35 V N 0.798 120.948 119.914 0.394 0.000 3.049 35 V HA 0.720 4.842 4.120 0.003 0.000 0.309 35 V C 0.248 176.511 176.094 0.282 0.000 1.148 35 V CA -0.459 62.086 62.300 0.409 0.000 0.990 35 V CB 2.048 34.106 31.823 0.392 0.000 1.039 35 V HN 1.308 nan 8.190 nan 0.000 0.430 36 A N 2.728 125.720 122.820 0.286 0.000 2.301 36 A HA 0.784 5.106 4.320 0.003 0.000 0.298 36 A C -0.704 176.910 177.584 0.049 0.000 1.185 36 A CA -0.393 51.751 52.037 0.178 0.000 0.830 36 A CB 0.948 20.081 19.000 0.221 0.000 1.112 36 A HN 0.779 nan 8.150 nan 0.000 0.508 37 V N 3.519 123.410 119.914 -0.037 0.000 2.350 37 V HA 0.306 4.428 4.120 0.003 0.000 0.285 37 V C 0.160 176.157 176.094 -0.162 0.000 1.014 37 V CA -0.618 61.532 62.300 -0.251 0.000 0.831 37 V CB 1.266 32.925 31.823 -0.273 0.000 1.000 37 V HN 0.913 nan 8.190 nan 0.000 0.433 38 K N 5.648 125.937 120.400 -0.185 0.000 2.248 38 K HA 0.600 4.922 4.320 0.003 0.000 0.281 38 K C -0.944 175.538 176.600 -0.197 0.000 1.054 38 K CA -0.428 55.787 56.287 -0.121 0.000 0.903 38 K CB 0.735 33.202 32.500 -0.055 0.000 1.077 38 K HN 0.643 nan 8.250 nan 0.000 0.474 39 I N 5.054 125.502 120.570 -0.204 0.000 2.355 39 I HA 0.243 4.415 4.170 0.003 0.000 0.288 39 I C -0.860 175.103 176.117 -0.256 0.000 0.999 39 I CA -1.140 59.946 61.300 -0.356 0.000 1.163 39 I CB 1.793 39.609 38.000 -0.307 0.000 1.316 39 I HN 0.231 nan 8.210 nan 0.000 0.454 40 V N 4.750 124.498 119.914 -0.276 0.000 2.443 40 V HA 0.215 4.337 4.120 0.003 0.000 0.293 40 V C -0.287 175.716 176.094 -0.152 0.000 1.021 40 V CA -0.655 61.548 62.300 -0.162 0.000 0.848 40 V CB 1.913 33.672 31.823 -0.107 0.000 0.998 40 V HN 0.645 nan 8.190 nan 0.000 0.424 41 D N 5.630 125.964 120.400 -0.111 0.000 2.338 41 D HA 0.312 4.954 4.640 0.003 0.000 0.255 41 D C 0.228 176.498 176.300 -0.050 0.000 1.237 41 D CA 0.021 53.975 54.000 -0.077 0.000 0.883 41 D CB 0.850 41.617 40.800 -0.056 0.000 1.087 41 D HN 0.410 nan 8.370 nan 0.000 0.485 51 N N 5.617 124.300 118.700 -0.028 0.000 2.707 51 N HA 0.172 4.914 4.740 0.003 0.000 0.235 51 N C 0.229 175.720 175.510 -0.031 0.000 1.028 51 N CA -0.323 52.712 53.050 -0.025 0.000 0.906 51 N CB 1.003 39.477 38.487 -0.021 0.000 1.131 51 N HN 0.683 nan 8.380 nan 0.000 0.509 52 I N 4.287 124.838 120.570 -0.031 0.000 2.394 52 I HA -0.162 4.010 4.170 0.003 0.000 0.251 52 I C 2.298 178.384 176.117 -0.051 0.000 1.136 52 I CA 1.621 62.899 61.300 -0.037 0.000 1.425 52 I CB -0.138 37.844 38.000 -0.030 0.000 1.079 52 I HN 0.581 nan 8.210 nan 0.000 0.425 53 K N 0.210 120.585 120.400 -0.041 0.000 2.025 53 K HA -0.184 4.138 4.320 0.003 0.000 0.207 53 K C 2.274 178.834 176.600 -0.068 0.000 1.049 53 K CA 1.919 58.178 56.287 -0.047 0.000 0.933 53 K CB -0.911 31.574 32.500 -0.026 0.000 0.714 53 K HN 0.318 nan 8.250 nan 0.000 0.438 54 K N 0.581 120.949 120.400 -0.053 0.000 2.155 54 K HA -0.056 4.266 4.320 0.003 0.000 0.203 54 K C 2.163 178.713 176.600 -0.084 0.000 1.052 54 K CA 1.526 57.779 56.287 -0.056 0.000 0.948 54 K CB -0.056 32.427 32.500 -0.029 0.000 0.728 54 K HN 0.622 nan 8.250 nan 0.000 0.448 55 E N 0.216 120.369 120.200 -0.079 0.000 2.038 55 E HA -0.212 4.140 4.350 0.003 0.000 0.195 55 E C 1.820 178.289 176.600 -0.218 0.000 1.000 55 E CA 1.755 58.102 56.400 -0.088 0.000 0.803 55 E CB -0.137 29.533 29.700 -0.049 0.000 0.750 55 E HN 0.334 nan 8.360 nan 0.000 0.448 56 I N 0.532 120.946 120.570 -0.260 0.000 2.163 56 I HA -0.342 3.830 4.170 0.003 0.000 0.243 56 I C 2.839 178.689 176.117 -0.445 0.000 1.085 56 I CA 0.985 62.015 61.300 -0.450 0.000 1.347 56 I CB -0.401 37.336 38.000 -0.438 0.000 1.044 56 I HN 0.426 nan 8.210 nan 0.000 0.408 57 C N 1.273 120.415 119.300 -0.264 0.000 2.413 57 C HA -0.177 4.285 4.460 0.003 0.000 0.276 57 C C 2.757 177.619 174.990 -0.213 0.000 1.236 57 C CA 0.955 59.858 59.018 -0.192 0.000 1.735 57 C CB -0.883 26.790 27.740 -0.111 0.000 2.031 57 C HN 0.401 nan 8.230 nan 0.000 0.474 58 I N 1.026 121.467 120.570 -0.215 0.000 2.202 58 I HA -0.176 3.997 4.170 0.003 0.000 0.242 58 I C 2.408 178.304 176.117 -0.368 0.000 1.091 58 I CA 1.580 62.743 61.300 -0.228 0.000 1.368 58 I CB -0.743 37.164 38.000 -0.154 0.000 1.058 58 I HN 0.452 nan 8.210 nan 0.000 0.410 59 N N 1.217 119.614 118.700 -0.504 0.000 2.132 59 N HA -0.228 4.514 4.740 0.003 0.000 0.191 59 N C 1.690 176.894 175.510 -0.510 0.000 1.015 59 N CA 1.448 54.101 53.050 -0.662 0.000 0.864 59 N CB -0.187 37.655 38.487 -1.075 0.000 1.006 59 N HN 0.411 nan 8.380 nan 0.000 0.430 60 K N 0.224 120.355 120.400 -0.450 0.000 2.360 60 K HA 0.012 4.334 4.320 0.003 0.000 0.201 60 K C 1.842 178.400 176.600 -0.070 0.000 1.046 60 K CA 0.735 56.926 56.287 -0.161 0.000 0.945 60 K CB 0.011 32.450 32.500 -0.101 0.000 0.750 60 K HN 0.253 nan 8.250 nan 0.000 0.464 61 M N 0.481 120.011 119.600 -0.116 0.000 2.476 61 M HA 0.047 4.530 4.480 0.003 0.000 0.262 61 M C 0.285 176.589 176.300 0.007 0.000 1.111 61 M CA 0.527 55.794 55.300 -0.056 0.000 1.127 61 M CB 0.190 32.736 32.600 -0.091 0.000 1.376 61 M HN -0.023 nan 8.290 nan 0.000 0.465 62 L N 1.151 122.358 121.223 -0.026 0.000 2.326 62 L HA 0.313 4.655 4.340 0.003 0.000 0.278 62 L C -0.219 176.707 176.870 0.093 0.000 1.092 62 L CA -0.436 54.451 54.840 0.079 0.000 0.810 62 L CB 0.479 42.479 42.059 -0.099 0.000 1.153 62 L HN 0.111 nan 8.230 nan 0.000 0.439 63 N N 2.151 120.920 118.700 0.114 0.000 2.793 63 N HA 0.268 5.010 4.740 0.003 0.000 0.251 63 N C -1.413 173.960 175.510 -0.228 0.000 1.308 63 N CA -0.353 52.691 53.050 -0.009 0.000 0.781 63 N CB 0.582 39.101 38.487 0.054 0.000 1.439 63 N HN 0.645 nan 8.380 nan 0.000 0.562 64 H N 1.287 120.120 119.070 -0.395 0.000 3.079 64 H HA 0.166 4.724 4.556 0.003 0.000 0.356 64 H C 0.240 175.429 175.328 -0.231 0.000 1.221 64 H CA -0.322 55.420 56.048 -0.508 0.000 1.185 64 H CB 1.746 30.864 29.762 -1.073 0.000 1.882 64 H HN 0.586 nan 8.280 nan 0.000 0.543 65 E N 1.937 121.797 120.200 -0.566 0.000 2.265 65 E HA -0.154 4.198 4.350 0.003 0.000 0.196 65 E C -0.194 176.380 176.600 -0.043 0.000 0.996 65 E CA 1.364 57.608 56.400 -0.260 0.000 0.832 65 E CB -0.025 29.498 29.700 -0.295 0.000 0.756 65 E HN 0.451 nan 8.360 nan 0.000 0.491 66 N N 0.357 119.165 118.700 0.180 0.000 2.321 66 N HA 0.165 4.907 4.740 0.003 0.000 0.242 66 N C -1.415 174.202 175.510 0.178 0.000 1.141 66 N CA -0.234 52.937 53.050 0.202 0.000 0.864 66 N CB 1.555 40.181 38.487 0.233 0.000 1.100 66 N HN -0.090 nan 8.380 nan 0.000 0.510 67 V N 0.833 120.845 119.914 0.163 0.000 2.656 67 V HA 0.285 4.407 4.120 0.003 0.000 0.307 67 V C 0.204 176.380 176.094 0.138 0.000 1.051 67 V CA -1.031 61.382 62.300 0.188 0.000 0.893 67 V CB 2.361 34.303 31.823 0.198 0.000 0.999 67 V HN -0.174 nan 8.190 nan 0.000 0.426 68 V N 4.953 124.974 119.914 0.178 0.000 2.509 68 V HA 0.027 4.149 4.120 0.003 0.000 0.297 68 V C 0.764 176.900 176.094 0.070 0.000 1.014 68 V CA 0.056 62.424 62.300 0.114 0.000 1.127 68 V CB 0.086 31.994 31.823 0.143 0.000 0.925 68 V HN 0.775 nan 8.190 nan 0.000 0.480 69 K N 4.618 125.002 120.400 -0.026 0.000 2.382 69 K HA 0.231 4.553 4.320 0.003 0.000 0.275 69 K C -0.489 175.980 176.600 -0.217 0.000 1.009 69 K CA -0.111 56.114 56.287 -0.102 0.000 0.970 69 K CB 0.600 33.026 32.500 -0.123 0.000 0.934 69 K HN 0.547 nan 8.250 nan 0.000 0.479 70 F N 3.112 122.916 119.950 -0.244 0.000 2.411 70 F HA 0.188 4.717 4.527 0.003 0.000 0.352 70 F C -0.114 175.625 175.800 -0.100 0.000 1.123 70 F CA -0.507 57.380 58.000 -0.188 0.000 1.044 70 F CB 0.506 39.462 39.000 -0.073 0.000 1.135 70 F HN 0.484 nan 8.300 nan 0.000 0.461 71 Y N 3.904 123.944 120.300 -0.433 0.000 2.436 71 Y HA 0.514 5.066 4.550 0.003 0.000 0.288 71 Y C 1.410 177.011 175.900 -0.498 0.000 1.112 71 Y CA -0.001 57.907 58.100 -0.319 0.000 1.220 71 Y CB -0.309 38.055 38.460 -0.161 0.000 1.073 71 Y HN 0.686 nan 8.280 nan 0.000 0.552 72 G N -1.243 107.056 108.800 -0.835 0.000 2.327 72 G HA2 0.382 4.344 3.960 0.003 0.000 0.291 72 G HA3 0.382 4.344 3.960 0.003 0.000 0.291 72 G C -1.822 173.015 174.900 -0.104 0.000 1.290 72 G CA -0.489 44.344 45.100 -0.444 0.000 0.857 72 G HN 0.369 nan 8.290 nan 0.000 0.520 73 H N -1.080 118.041 119.070 0.085 0.000 3.014 73 H HA 0.856 5.414 4.556 0.003 0.000 0.337 73 H C -0.714 174.737 175.328 0.205 0.000 1.320 73 H CA -0.582 55.636 56.048 0.283 0.000 1.128 73 H CB 1.640 31.619 29.762 0.362 0.000 1.862 73 H HN 1.236 nan 8.280 nan 0.000 0.536 74 R N -0.772 119.821 120.500 0.155 0.000 2.692 74 R HA 0.789 5.131 4.340 0.003 0.000 0.269 74 R C -1.236 175.184 176.300 0.200 0.000 1.030 74 R CA -0.874 55.227 56.100 0.002 0.000 0.882 74 R CB 1.121 31.379 30.300 -0.070 0.000 1.250 74 R HN 0.874 nan 8.270 nan 0.000 0.465 75 R N 0.114 120.697 120.500 0.138 0.000 2.428 75 R HA 0.672 5.014 4.340 0.003 0.000 0.294 75 R C -0.239 176.153 176.300 0.154 0.000 1.000 75 R CA -0.054 56.148 56.100 0.171 0.000 0.960 75 R CB 0.711 31.084 30.300 0.121 0.000 1.076 75 R HN 0.937 nan 8.270 nan 0.000 0.475 76 E N 0.319 120.643 120.200 0.207 0.000 2.761 76 E HA 0.545 4.897 4.350 0.003 0.000 0.266 76 E C 0.804 177.492 176.600 0.148 0.000 1.097 76 E CA 0.124 56.626 56.400 0.169 0.000 0.773 76 E CB 0.162 29.985 29.700 0.204 0.000 1.453 76 E HN 2.443 nan 8.360 nan 0.000 0.388 77 G N 2.168 111.024 108.800 0.092 0.000 2.536 77 G HA2 -0.345 3.617 3.960 0.003 0.000 0.277 77 G HA3 -0.345 3.617 3.960 0.003 0.000 0.277 77 G C 0.953 175.889 174.900 0.060 0.000 1.155 77 G CA 0.693 45.834 45.100 0.069 0.000 0.960 77 G HN 1.398 nan 8.290 nan 0.000 0.544 78 N N 0.978 119.706 118.700 0.047 0.000 2.280 78 N HA 0.161 4.903 4.740 0.003 0.000 0.192 78 N C 0.603 176.117 175.510 0.007 0.000 1.109 78 N CA 0.341 53.407 53.050 0.027 0.000 0.855 78 N CB 0.424 38.920 38.487 0.015 0.000 0.974 78 N HN 0.509 nan 8.380 nan 0.000 0.482 79 I N 1.427 122.005 120.570 0.014 0.000 2.353 79 I HA 0.251 4.423 4.170 0.003 0.000 0.293 79 I C 0.138 176.205 176.117 -0.083 0.000 0.992 79 I CA -0.634 60.613 61.300 -0.088 0.000 1.268 79 I CB 1.125 39.040 38.000 -0.143 0.000 1.387 79 I HN 0.018 nan 8.210 nan 0.000 0.478 80 Q N 5.232 124.929 119.800 -0.172 0.000 2.271 80 Q HA 0.389 4.731 4.340 0.003 0.000 0.258 80 Q C -1.828 174.025 176.000 -0.245 0.000 0.936 80 Q CA -0.254 55.510 55.803 -0.066 0.000 0.909 80 Q CB 1.148 29.883 28.738 -0.005 0.000 1.253 80 Q HN 0.386 nan 8.270 nan 0.000 0.440 81 Y N 3.658 123.959 120.300 0.002 0.000 2.334 81 Y HA 0.467 5.019 4.550 0.003 0.000 0.336 81 Y C -0.924 174.900 175.900 -0.126 0.000 0.960 81 Y CA -0.862 57.142 58.100 -0.161 0.000 1.164 81 Y CB 1.082 39.419 38.460 -0.204 0.000 1.155 81 Y HN 0.464 nan 8.280 nan 0.000 0.478 82 L N 4.468 125.621 121.223 -0.116 0.000 2.307 82 L HA 0.477 4.819 4.340 0.003 0.000 0.284 82 L C -1.091 175.604 176.870 -0.290 0.000 1.023 82 L CA -0.498 54.356 54.840 0.025 0.000 0.810 82 L CB 0.539 42.705 42.059 0.177 0.000 1.231 82 L HN 0.405 nan 8.230 nan 0.000 0.423 83 F N 4.585 124.476 119.950 -0.098 0.000 2.388 83 F HA 0.613 5.143 4.527 0.004 0.000 0.358 83 F C -0.105 175.615 175.800 -0.132 0.000 1.122 83 F CA -0.418 57.520 58.000 -0.103 0.000 1.056 83 F CB 0.800 39.710 39.000 -0.150 0.000 1.155 83 F HN 0.146 nan 8.300 nan 0.000 0.461 84 L N 1.675 122.937 121.223 0.064 0.000 2.333 84 L HA 0.437 4.779 4.340 0.003 0.000 0.263 84 L C -0.002 176.827 176.870 -0.068 0.000 1.014 84 L CA -1.220 53.557 54.840 -0.106 0.000 0.820 84 L CB 2.034 44.113 42.059 0.032 0.000 1.352 84 L HN 0.498 nan 8.230 nan 0.000 0.421 85 E N 1.194 121.210 120.200 -0.306 0.000 2.480 85 E HA -0.124 4.228 4.350 0.003 0.000 0.258 85 E C -1.364 175.358 176.600 0.203 0.000 0.984 85 E CA -0.118 56.295 56.400 0.021 0.000 0.930 85 E CB 0.479 30.153 29.700 -0.043 0.000 0.936 85 E HN 0.389 nan 8.360 nan 0.000 0.466 86 Y N 5.315 125.730 120.300 0.192 0.000 2.393 86 Y HA 0.188 4.740 4.550 0.003 0.000 0.338 86 Y C -0.785 175.185 175.900 0.117 0.000 1.029 86 Y CA -1.193 56.997 58.100 0.150 0.000 1.239 86 Y CB 0.472 39.038 38.460 0.177 0.000 1.170 86 Y HN 0.494 nan 8.280 nan 0.000 0.515 87 C N 6.185 125.225 119.300 -0.434 0.000 2.176 87 C HA 0.183 4.645 4.460 0.003 0.000 0.329 87 C C 1.433 176.018 174.990 -0.675 0.000 1.113 87 C CA 0.048 58.834 59.018 -0.387 0.000 1.562 87 C CB -1.265 26.380 27.740 -0.159 0.000 2.040 87 C HN 0.965 nan 8.230 nan 0.000 0.460 88 S N 1.295 116.609 115.700 -0.645 0.000 2.603 88 S HA 0.001 4.473 4.470 0.003 0.000 0.220 88 S C 1.585 176.080 174.600 -0.175 0.000 0.967 88 S CA 0.800 58.682 58.200 -0.530 0.000 0.920 88 S CB -0.036 63.039 63.200 -0.208 0.000 0.773 88 S HN 0.862 nan 8.310 nan 0.000 0.529 89 G N 0.595 109.315 108.800 -0.133 0.000 2.813 89 G HA2 0.476 4.438 3.960 0.003 0.000 0.209 89 G HA3 0.476 4.438 3.960 0.003 0.000 0.209 89 G C 0.937 175.816 174.900 -0.036 0.000 1.150 89 G CA 0.113 45.187 45.100 -0.044 0.000 0.785 89 G HN 1.123 nan 8.290 nan 0.000 0.535 90 G N -0.044 108.715 108.800 -0.068 0.000 2.499 90 G HA2 -0.193 3.770 3.960 0.003 0.000 0.232 90 G HA3 -0.193 3.770 3.960 0.003 0.000 0.232 90 G C -0.416 174.464 174.900 -0.034 0.000 1.251 90 G CA -0.217 44.867 45.100 -0.026 0.000 0.917 90 G HN 0.479 nan 8.290 nan 0.000 0.580 91 E N -0.292 119.902 120.200 -0.011 0.000 2.214 91 E HA 0.505 4.857 4.350 0.003 0.000 0.274 91 E C 1.237 177.800 176.600 -0.061 0.000 0.977 91 E CA -0.739 55.646 56.400 -0.025 0.000 0.827 91 E CB 1.985 31.710 29.700 0.042 0.000 1.130 91 E HN 0.471 nan 8.360 nan 0.000 0.394 92 L N 2.363 123.494 121.223 -0.153 0.000 2.079 92 L HA -0.163 4.179 4.340 0.003 0.000 0.210 92 L C 1.657 178.467 176.870 -0.101 0.000 1.081 92 L CA 1.707 56.392 54.840 -0.259 0.000 0.752 92 L CB -0.409 41.423 42.059 -0.378 0.000 0.896 92 L HN 0.716 nan 8.230 nan 0.000 0.433 93 F N -0.124 119.761 119.950 -0.109 0.000 2.202 93 F HA -0.270 4.258 4.527 0.002 0.000 0.301 93 F C 1.784 177.555 175.800 -0.048 0.000 1.082 93 F CA 1.081 59.041 58.000 -0.066 0.000 1.313 93 F CB 0.009 38.981 39.000 -0.047 0.000 1.024 93 F HN 0.231 nan 8.300 nan 0.000 0.495 94 D N -0.417 120.081 120.400 0.163 0.000 2.349 94 D HA -0.024 4.618 4.640 0.003 0.000 0.224 94 D C 1.544 177.885 176.300 0.068 0.000 1.029 94 D CA 0.376 54.428 54.000 0.086 0.000 0.879 94 D CB -0.092 40.741 40.800 0.055 0.000 0.906 94 D HN 0.227 nan 8.370 nan 0.000 0.528 95 R N 0.081 120.620 120.500 0.065 0.000 2.362 95 R HA 0.280 4.622 4.340 0.003 0.000 0.227 95 R C 0.541 176.898 176.300 0.095 0.000 0.905 95 R CA -0.194 55.954 56.100 0.081 0.000 1.067 95 R CB 0.583 30.938 30.300 0.091 0.000 1.078 95 R HN 0.195 nan 8.270 nan 0.000 0.516 96 I N 2.017 122.652 120.570 0.108 0.000 2.330 96 I HA 0.138 4.310 4.170 0.003 0.000 0.286 96 I C 0.121 176.291 176.117 0.089 0.000 1.025 96 I CA -0.929 60.439 61.300 0.114 0.000 1.197 96 I CB 1.344 39.449 38.000 0.175 0.000 1.358 96 I HN -0.150 nan 8.210 nan 0.000 0.467 97 E N 9.440 129.673 120.200 0.055 0.000 2.299 97 E HA 0.220 4.572 4.350 0.003 0.000 0.272 97 E C -2.385 174.223 176.600 0.013 0.000 1.043 97 E CA -1.597 54.819 56.400 0.027 0.000 0.895 97 E CB 0.699 30.412 29.700 0.021 0.000 1.011 97 E HN 0.208 nan 8.360 nan 0.000 0.432 98 P HA -0.001 nan 4.420 nan 0.000 0.264 98 P C -0.758 176.525 177.300 -0.028 0.000 1.193 98 P CA 0.463 63.551 63.100 -0.021 0.000 0.763 98 P CB 0.437 32.112 31.700 -0.042 0.000 0.810 99 D N 1.228 121.603 120.400 -0.042 0.000 3.077 99 D HA -0.196 4.446 4.640 0.003 0.000 0.217 99 D C 0.753 177.024 176.300 -0.048 0.000 1.162 99 D CA 1.213 55.179 54.000 -0.056 0.000 0.943 99 D CB -1.315 39.455 40.800 -0.050 0.000 1.122 99 D HN 0.427 nan 8.370 nan 0.000 0.413 100 I N -2.114 118.436 120.570 -0.033 0.000 4.046 100 I HA 0.322 4.494 4.170 0.003 0.000 0.285 100 I C 1.748 177.854 176.117 -0.018 0.000 1.183 100 I CA 0.564 61.850 61.300 -0.023 0.000 1.337 100 I CB 0.517 38.512 38.000 -0.008 0.000 1.478 100 I HN 0.247 nan 8.210 nan 0.000 0.452 101 G N 2.913 111.711 108.800 -0.003 0.000 2.545 101 G HA2 -0.221 3.741 3.960 0.003 0.000 0.240 101 G HA3 -0.221 3.741 3.960 0.003 0.000 0.240 101 G C -0.224 174.701 174.900 0.041 0.000 1.172 101 G CA 0.168 45.275 45.100 0.012 0.000 0.949 101 G HN 0.378 nan 8.290 nan 0.000 0.574 102 M N -1.530 118.102 119.600 0.054 0.000 2.683 102 M HA 0.720 5.202 4.480 0.003 0.000 0.274 102 M C -3.150 173.192 176.300 0.070 0.000 1.272 102 M CA -1.859 53.489 55.300 0.079 0.000 0.833 102 M CB 1.620 34.301 32.600 0.135 0.000 1.708 102 M HN 0.364 nan 8.290 nan 0.000 0.463 103 P HA 0.070 nan 4.420 nan 0.000 0.265 103 P C -0.044 177.302 177.300 0.077 0.000 1.187 103 P CA 0.238 63.370 63.100 0.053 0.000 0.766 103 P CB 0.528 32.246 31.700 0.031 0.000 0.820 104 E N 3.877 124.134 120.200 0.095 0.000 2.097 104 E HA -0.204 4.148 4.350 0.003 0.000 0.196 104 E C -0.797 175.903 176.600 0.166 0.000 1.000 104 E CA 1.648 58.155 56.400 0.179 0.000 0.804 104 E CB -1.004 28.826 29.700 0.217 0.000 0.740 104 E HN 0.450 nan 8.360 nan 0.000 0.454 105 P HA -0.122 nan 4.420 nan 0.000 0.216 105 P C 0.552 177.785 177.300 -0.111 0.000 1.153 105 P CA 1.310 64.378 63.100 -0.054 0.000 0.848 105 P CB 0.016 31.672 31.700 -0.072 0.000 0.787 106 D N -0.401 119.943 120.400 -0.093 0.000 2.097 106 D HA -0.137 4.505 4.640 0.003 0.000 0.195 106 D C 2.050 178.272 176.300 -0.129 0.000 0.989 106 D CA 1.680 55.552 54.000 -0.212 0.000 0.827 106 D CB -0.948 39.801 40.800 -0.085 0.000 0.966 106 D HN 0.050 nan 8.370 nan 0.000 0.456 107 A N 0.790 123.688 122.820 0.131 0.000 1.908 107 A HA -0.261 4.061 4.320 0.003 0.000 0.218 107 A C 2.152 179.942 177.584 0.344 0.000 1.181 107 A CA 1.941 54.160 52.037 0.303 0.000 0.627 107 A CB -0.770 18.396 19.000 0.278 0.000 0.818 107 A HN 0.265 nan 8.150 nan 0.000 0.445 108 Q N -0.583 119.351 119.800 0.224 0.000 2.050 108 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 108 Q C 2.383 178.344 176.000 -0.066 0.000 0.980 108 Q CA 1.891 57.683 55.803 -0.018 0.000 0.840 108 Q CB -0.177 28.275 28.738 -0.477 0.000 0.898 108 Q HN 0.696 nan 8.270 nan 0.000 0.424 109 R N -0.712 119.666 120.500 -0.205 0.000 2.073 109 R HA -0.154 4.188 4.340 0.003 0.000 0.234 109 R C 2.089 178.362 176.300 -0.045 0.000 1.134 109 R CA 1.682 57.622 56.100 -0.267 0.000 0.952 109 R CB -0.325 29.740 30.300 -0.391 0.000 0.850 109 R HN 0.230 nan 8.270 nan 0.000 0.433 110 F N 0.094 120.090 119.950 0.077 0.000 2.126 110 F HA -0.172 4.356 4.527 0.002 0.000 0.299 110 F C 2.123 178.027 175.800 0.173 0.000 1.096 110 F CA 1.073 59.135 58.000 0.103 0.000 1.255 110 F CB -0.947 38.112 39.000 0.098 0.000 0.997 110 F HN 0.048 nan 8.300 nan 0.000 0.479 111 F N 0.160 120.296 119.950 0.309 0.000 2.134 111 F HA -0.204 4.326 4.527 0.005 0.000 0.299 111 F C 2.809 178.789 175.800 0.300 0.000 1.097 111 F CA 1.746 59.923 58.000 0.295 0.000 1.264 111 F CB -0.733 38.492 39.000 0.376 0.000 1.001 111 F HN 0.055 nan 8.300 nan 0.000 0.479 112 H N -0.532 118.609 119.070 0.119 0.000 2.352 112 H HA -0.194 4.363 4.556 0.003 0.000 0.299 112 H C 2.152 177.498 175.328 0.029 0.000 1.097 112 H CA 1.833 57.894 56.048 0.022 0.000 1.311 112 H CB -0.151 29.534 29.762 -0.129 0.000 1.377 112 H HN 0.443 nan 8.280 nan 0.000 0.504 113 Q N 0.065 119.969 119.800 0.174 0.000 2.119 113 Q HA -0.113 4.229 4.340 0.003 0.000 0.201 113 Q C 2.452 178.485 176.000 0.056 0.000 0.972 113 Q CA 0.687 56.565 55.803 0.126 0.000 0.847 113 Q CB -0.004 28.828 28.738 0.157 0.000 0.903 113 Q HN 0.232 nan 8.270 nan 0.000 0.433 114 L N 0.319 121.542 121.223 -0.000 0.000 2.017 114 L HA -0.196 4.146 4.340 0.003 0.000 0.208 114 L C 2.064 178.822 176.870 -0.187 0.000 1.073 114 L CA 1.765 56.539 54.840 -0.111 0.000 0.745 114 L CB -0.406 41.557 42.059 -0.159 0.000 0.894 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 M N -0.469 118.974 119.600 -0.261 0.000 2.108 115 M HA -0.161 4.321 4.480 0.003 0.000 0.261 115 M C 2.447 178.683 176.300 -0.107 0.000 1.066 115 M CA 1.831 56.993 55.300 -0.230 0.000 1.107 115 M CB -1.753 30.719 32.600 -0.214 0.000 1.356 115 M HN 0.466 nan 8.290 nan 0.000 0.406 116 A N 0.375 123.184 122.820 -0.019 0.000 1.883 116 A HA -0.084 4.238 4.320 0.003 0.000 0.217 116 A C 2.456 180.006 177.584 -0.057 0.000 1.186 116 A CA 2.233 54.298 52.037 0.047 0.000 0.624 116 A CB -1.515 17.584 19.000 0.164 0.000 0.822 116 A HN 0.524 nan 8.150 nan 0.000 0.444 117 G N -0.826 107.939 108.800 -0.060 0.000 2.421 117 G HA2 -0.086 3.876 3.960 0.003 0.000 0.216 117 G HA3 -0.086 3.876 3.960 0.003 0.000 0.216 117 G C 1.505 176.335 174.900 -0.118 0.000 1.171 117 G CA 1.243 46.271 45.100 -0.119 0.000 0.775 117 G HN 0.341 nan 8.290 nan 0.000 0.543 118 V N 0.432 120.242 119.914 -0.173 0.000 2.358 118 V HA -0.139 3.983 4.120 0.003 0.000 0.246 118 V C 3.001 178.887 176.094 -0.347 0.000 1.047 118 V CA 1.266 63.376 62.300 -0.317 0.000 1.035 118 V CB -0.269 31.332 31.823 -0.371 0.000 0.658 118 V HN 0.230 nan 8.190 nan 0.000 0.452 119 V N -0.611 119.195 119.914 -0.181 0.000 2.343 119 V HA -0.309 3.813 4.120 0.003 0.000 0.247 119 V C 2.234 178.308 176.094 -0.034 0.000 1.051 119 V CA 2.566 64.824 62.300 -0.070 0.000 1.036 119 V CB -0.765 31.045 31.823 -0.021 0.000 0.654 119 V HN 0.691 nan 8.190 nan 0.000 0.451 120 Y N 0.540 120.717 120.300 -0.204 0.000 2.097 120 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 120 Y C 2.203 178.051 175.900 -0.086 0.000 1.152 120 Y CA 1.845 59.817 58.100 -0.213 0.000 1.136 120 Y CB -0.413 37.688 38.460 -0.599 0.000 0.975 120 Y HN 0.149 nan 8.280 nan 0.000 0.498 121 L N -0.649 120.454 121.223 -0.199 0.000 1.989 121 L HA -0.297 4.045 4.340 0.003 0.000 0.211 121 L C 2.541 179.430 176.870 0.031 0.000 1.071 121 L CA 2.013 56.773 54.840 -0.134 0.000 0.749 121 L CB -0.939 41.180 42.059 0.100 0.000 0.890 121 L HN 0.375 nan 8.230 nan 0.000 0.431 122 H N -0.929 118.167 119.070 0.043 0.000 2.387 122 H HA -0.136 4.422 4.556 0.003 0.000 0.299 122 H C 2.263 177.626 175.328 0.058 0.000 1.099 122 H CA 0.525 56.691 56.048 0.195 0.000 1.315 122 H CB -0.126 29.734 29.762 0.164 0.000 1.380 122 H HN 0.439 nan 8.280 nan 0.000 0.513 123 G N 1.376 110.208 108.800 0.054 0.000 2.432 123 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 123 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 123 G C 1.506 176.321 174.900 -0.142 0.000 1.135 123 G CA 1.054 46.127 45.100 -0.046 0.000 0.767 123 G HN 0.572 nan 8.290 nan 0.000 0.550 124 I N -3.105 117.320 120.570 -0.242 0.000 3.904 124 I HA 0.531 4.704 4.170 0.003 0.000 0.333 124 I C 1.267 177.228 176.117 -0.260 0.000 1.361 124 I CA 0.204 61.349 61.300 -0.258 0.000 1.116 124 I CB 0.078 37.870 38.000 -0.346 0.000 1.028 124 I HN 0.137 nan 8.210 nan 0.000 0.398 125 G N 2.183 110.798 108.800 -0.307 0.000 2.160 125 G HA2 -0.170 3.792 3.960 0.003 0.000 0.244 125 G HA3 -0.170 3.792 3.960 0.003 0.000 0.244 125 G C -0.171 174.477 174.900 -0.420 0.000 1.022 125 G CA -0.050 44.650 45.100 -0.668 0.000 0.741 125 G HN 0.365 nan 8.290 nan 0.000 0.508 126 I N 0.694 121.296 120.570 0.053 0.000 2.433 126 I HA 0.576 4.748 4.170 0.003 0.000 0.292 126 I C 0.385 176.808 176.117 0.510 0.000 1.001 126 I CA -0.426 61.010 61.300 0.226 0.000 1.119 126 I CB 1.647 39.708 38.000 0.102 0.000 1.289 126 I HN 0.112 nan 8.210 nan 0.000 0.438 127 T N 4.320 119.132 114.554 0.431 0.000 2.823 127 T HA 0.268 4.620 4.350 0.003 0.000 0.279 127 T C 0.945 175.793 174.700 0.247 0.000 0.998 127 T CA -0.257 62.026 62.100 0.306 0.000 0.994 127 T CB 0.882 69.793 68.868 0.072 0.000 0.960 127 T HN 0.611 nan 8.240 nan 0.000 0.448 128 H N 4.448 123.596 119.070 0.130 0.000 2.372 128 H HA 0.111 4.669 4.556 0.004 0.000 0.301 128 H C 1.247 176.568 175.328 -0.012 0.000 1.065 128 H CA 1.732 57.792 56.048 0.020 0.000 1.364 128 H CB 0.204 29.908 29.762 -0.096 0.000 1.406 128 H HN 0.824 nan 8.280 nan 0.000 0.521 129 R N -0.532 120.067 120.500 0.164 0.000 3.922 129 R HA -0.178 4.164 4.340 0.003 0.000 0.447 129 R C -0.529 175.835 176.300 0.108 0.000 1.035 129 R CA 1.228 57.389 56.100 0.102 0.000 1.289 129 R CB -1.569 28.760 30.300 0.048 0.000 1.906 129 R HN 0.328 nan 8.270 nan 0.000 0.540 130 D N 0.380 120.932 120.400 0.253 0.000 3.078 130 D HA 0.283 4.925 4.640 0.003 0.000 0.363 130 D C -0.454 175.891 176.300 0.074 0.000 1.391 130 D CA -0.266 53.816 54.000 0.137 0.000 0.754 130 D CB 0.246 41.064 40.800 0.029 0.000 1.238 130 D HN 0.151 nan 8.370 nan 0.000 0.500 131 I N 2.234 122.772 120.570 -0.053 0.000 2.517 131 I HA 0.159 4.332 4.170 0.003 0.000 0.285 131 I C 0.483 176.363 176.117 -0.394 0.000 1.106 131 I CA 0.425 61.539 61.300 -0.310 0.000 1.402 131 I CB 0.258 38.114 38.000 -0.239 0.000 1.399 131 I HN 0.072 nan 8.210 nan 0.000 0.535 132 K N 5.339 125.434 120.400 -0.509 0.000 2.607 132 K HA 0.428 4.750 4.320 0.003 0.000 0.287 132 K C -2.883 173.402 176.600 -0.526 0.000 0.996 132 K CA -1.455 54.364 56.287 -0.781 0.000 0.876 132 K CB 1.228 32.979 32.500 -1.249 0.000 1.496 132 K HN -0.091 nan 8.250 nan 0.000 0.415 133 P HA -0.149 nan 4.420 nan 0.000 0.219 133 P C 0.279 177.370 177.300 -0.349 0.000 1.146 133 P CA 1.289 64.053 63.100 -0.561 0.000 0.808 133 P CB 0.140 31.203 31.700 -1.063 0.000 0.779 134 E N -0.785 119.270 120.200 -0.241 0.000 2.204 134 E HA -0.126 4.226 4.350 0.003 0.000 0.195 134 E C 1.057 177.602 176.600 -0.092 0.000 0.990 134 E CA 0.907 57.281 56.400 -0.044 0.000 0.821 134 E CB -0.652 29.065 29.700 0.028 0.000 0.750 134 E HN 0.254 nan 8.360 nan 0.000 0.477 135 N N -0.074 118.523 118.700 -0.171 0.000 2.251 135 N HA 0.144 4.886 4.740 0.003 0.000 0.217 135 N C -0.818 174.569 175.510 -0.205 0.000 1.124 135 N CA 0.149 53.103 53.050 -0.160 0.000 0.843 135 N CB 0.633 39.025 38.487 -0.158 0.000 1.024 135 N HN 0.093 nan 8.380 nan 0.000 0.501 136 L N 1.392 122.494 121.223 -0.203 0.000 2.345 136 L HA 0.474 4.816 4.340 0.003 0.000 0.274 136 L C -0.267 176.508 176.870 -0.159 0.000 0.999 136 L CA -0.365 54.359 54.840 -0.194 0.000 0.849 136 L CB 1.445 43.361 42.059 -0.239 0.000 1.220 136 L HN -0.233 nan 8.230 nan 0.000 0.422 137 L N 3.449 124.608 121.223 -0.107 0.000 2.376 137 L HA 0.651 4.993 4.340 0.003 0.000 0.267 137 L C -0.477 176.343 176.870 -0.083 0.000 1.035 137 L CA -0.894 53.895 54.840 -0.085 0.000 0.800 137 L CB 1.659 43.688 42.059 -0.050 0.000 1.290 137 L HN 0.415 nan 8.230 nan 0.000 0.462 138 L N 0.492 121.671 121.223 -0.074 0.000 2.386 138 L HA 0.371 4.713 4.340 0.003 0.000 0.271 138 L C -0.743 176.099 176.870 -0.048 0.000 0.993 138 L CA -0.864 53.953 54.840 -0.038 0.000 0.819 138 L CB 2.027 44.073 42.059 -0.023 0.000 1.294 138 L HN 0.634 nan 8.230 nan 0.000 0.414 139 D N 1.418 121.807 120.400 -0.017 0.000 2.478 139 D HA 0.001 4.643 4.640 0.003 0.000 0.274 139 D C 0.843 177.132 176.300 -0.019 0.000 1.234 139 D CA -0.362 53.617 54.000 -0.035 0.000 1.069 139 D CB 0.469 41.265 40.800 -0.007 0.000 1.113 139 D HN 0.595 nan 8.370 nan 0.000 0.571 140 E N -0.141 120.051 120.200 -0.013 0.000 2.418 140 E HA -0.177 4.175 4.350 0.003 0.000 0.197 140 E C 0.830 177.441 176.600 0.018 0.000 1.026 140 E CA 0.658 57.060 56.400 0.004 0.000 0.862 140 E CB -0.239 29.471 29.700 0.016 0.000 0.799 140 E HN 0.493 nan 8.360 nan 0.000 0.518 141 R N 0.754 121.267 120.500 0.021 0.000 2.546 141 R HA 0.078 4.420 4.340 0.003 0.000 0.320 141 R C -0.496 175.828 176.300 0.040 0.000 1.021 141 R CA 0.145 56.258 56.100 0.023 0.000 1.088 141 R CB 0.287 30.596 30.300 0.014 0.000 1.278 141 R HN -0.059 nan 8.270 nan 0.000 0.557 142 D N 0.792 121.232 120.400 0.067 0.000 2.837 142 D HA -0.182 4.460 4.640 0.003 0.000 0.230 142 D C -0.963 175.448 176.300 0.185 0.000 1.152 142 D CA 1.062 55.149 54.000 0.144 0.000 0.736 142 D CB -1.525 39.377 40.800 0.170 0.000 1.084 142 D HN 0.408 nan 8.370 nan 0.000 0.429 143 N N 0.243 119.008 118.700 0.109 0.000 2.488 143 N HA 0.327 5.069 4.740 0.003 0.000 0.274 143 N C 0.439 176.017 175.510 0.113 0.000 1.111 143 N CA -0.513 52.602 53.050 0.108 0.000 0.974 143 N CB 1.219 39.738 38.487 0.053 0.000 1.089 143 N HN 0.231 nan 8.380 nan 0.000 0.465 144 L N 2.342 123.654 121.223 0.148 0.000 2.416 144 L HA 0.235 4.577 4.340 0.003 0.000 0.272 144 L C -0.575 176.322 176.870 0.045 0.000 1.161 144 L CA 0.035 54.922 54.840 0.078 0.000 0.845 144 L CB 0.290 42.411 42.059 0.104 0.000 1.119 144 L HN 0.399 nan 8.230 nan 0.000 0.464 145 K N 7.152 127.556 120.400 0.007 0.000 2.545 145 K HA 0.419 4.742 4.320 0.003 0.000 0.252 145 K C -0.818 175.783 176.600 0.002 0.000 0.948 145 K CA -0.493 55.810 56.287 0.027 0.000 0.827 145 K CB 1.966 34.482 32.500 0.026 0.000 1.128 145 K HN 0.613 nan 8.250 nan 0.000 0.429 146 I N 1.631 122.217 120.570 0.026 0.000 2.556 146 I HA -0.001 4.171 4.170 0.003 0.000 0.284 146 I C 0.810 176.944 176.117 0.028 0.000 1.114 146 I CA 0.385 61.658 61.300 -0.045 0.000 1.418 146 I CB 0.852 38.830 38.000 -0.038 0.000 1.394 146 I HN 0.453 nan 8.210 nan 0.000 0.552 147 S N 4.859 120.502 115.700 -0.095 0.000 2.548 147 S HA 0.411 4.883 4.470 0.003 0.000 0.286 147 S C -0.894 173.646 174.600 -0.099 0.000 1.098 147 S CA -0.453 57.737 58.200 -0.017 0.000 0.930 147 S CB 1.238 64.434 63.200 -0.005 0.000 1.070 147 S HN 0.772 nan 8.310 nan 0.000 0.480 148 D N 1.523 121.889 120.400 -0.055 0.000 4.669 148 D HA -0.160 4.482 4.640 0.003 0.000 0.240 148 D C -0.923 175.139 176.300 -0.397 0.000 1.111 148 D CA 0.442 54.387 54.000 -0.093 0.000 1.179 148 D CB -1.230 39.530 40.800 -0.065 0.000 0.750 148 D HN 0.486 nan 8.370 nan 0.000 0.360 149 F N 1.161 121.049 119.950 -0.103 0.000 2.730 149 F HA 0.367 4.896 4.527 0.004 0.000 0.295 149 F C 2.175 177.869 175.800 -0.175 0.000 1.143 149 F CA 0.148 58.032 58.000 -0.194 0.000 1.367 149 F CB 0.720 39.649 39.000 -0.118 0.000 0.970 149 F HN 0.386 nan 8.300 nan 0.000 0.514 150 G N -0.016 108.742 108.800 -0.071 0.000 2.471 150 G HA2 -0.131 3.831 3.960 0.003 0.000 0.219 150 G HA3 -0.131 3.831 3.960 0.003 0.000 0.219 150 G C 1.365 176.220 174.900 -0.076 0.000 1.125 150 G CA 0.598 45.663 45.100 -0.059 0.000 0.775 150 G HN 0.416 nan 8.290 nan 0.000 0.548 151 L N 0.199 121.339 121.223 -0.139 0.000 2.766 151 L HA 0.412 4.754 4.340 0.003 0.000 0.242 151 L C 1.455 178.270 176.870 -0.092 0.000 1.136 151 L CA -0.478 54.297 54.840 -0.107 0.000 0.933 151 L CB 0.305 42.297 42.059 -0.111 0.000 1.241 151 L HN 0.181 nan 8.230 nan 0.000 0.522 152 A N 0.004 122.766 122.820 -0.096 0.000 2.366 152 A HA 0.529 4.851 4.320 0.003 0.000 0.249 152 A C 0.158 177.766 177.584 0.040 0.000 1.084 152 A CA 0.398 52.434 52.037 -0.000 0.000 0.794 152 A CB 0.806 19.898 19.000 0.154 0.000 1.034 152 A HN 0.108 nan 8.150 nan 0.000 0.491 153 T N -0.563 114.035 114.554 0.073 0.000 2.792 153 T HA 0.454 4.806 4.350 0.003 0.000 0.303 153 T C -1.366 173.373 174.700 0.065 0.000 1.310 153 T CA -0.377 61.756 62.100 0.055 0.000 1.007 153 T CB 1.083 69.979 68.868 0.047 0.000 1.335 153 T HN 0.691 nan 8.240 nan 0.000 0.504 154 V N 4.266 124.170 119.914 -0.017 0.000 2.406 154 V HA 0.359 4.481 4.120 0.003 0.000 0.272 154 V C 0.636 176.581 176.094 -0.248 0.000 1.043 154 V CA -0.156 62.037 62.300 -0.178 0.000 0.915 154 V CB 0.430 32.077 31.823 -0.294 0.000 0.988 154 V HN 0.840 nan 8.190 nan 0.000 0.466 155 F N 2.971 122.736 119.950 -0.309 0.000 2.704 155 F HA 0.514 5.044 4.527 0.004 0.000 0.304 155 F C 0.700 176.299 175.800 -0.335 0.000 1.094 155 F CA -0.397 57.440 58.000 -0.272 0.000 1.275 155 F CB 0.258 39.171 39.000 -0.145 0.000 1.073 155 F HN 0.318 nan 8.300 nan 0.000 0.586 156 R N 0.878 120.737 120.500 -1.068 0.000 2.514 156 R HA 0.314 4.656 4.340 0.003 0.000 0.296 156 R C -2.118 173.771 176.300 -0.684 0.000 1.012 156 R CA -0.659 54.965 56.100 -0.793 0.000 0.897 156 R CB 1.137 30.935 30.300 -0.836 0.000 1.184 156 R HN 0.182 nan 8.270 nan 0.000 0.440 157 Y N 5.143 125.335 120.300 -0.180 0.000 2.385 157 Y HA 0.233 4.785 4.550 0.004 0.000 0.341 157 Y C 0.907 176.742 175.900 -0.109 0.000 0.965 157 Y CA -0.395 57.628 58.100 -0.128 0.000 1.180 157 Y CB 0.821 39.228 38.460 -0.088 0.000 1.139 157 Y HN 0.776 nan 8.280 nan 0.000 0.502 158 N N 1.049 119.752 118.700 0.006 0.000 1.241 158 N HA -0.380 4.362 4.740 0.003 0.000 0.135 158 N C 0.216 175.694 175.510 -0.053 0.000 0.723 158 N CA 1.565 54.602 53.050 -0.021 0.000 0.950 158 N CB -0.903 37.588 38.487 0.007 0.000 1.215 158 N HN 0.698 nan 8.380 nan 0.000 0.520 159 N N 2.235 120.919 118.700 -0.027 0.000 2.453 159 N HA 0.143 4.885 4.740 0.003 0.000 0.270 159 N C -1.200 174.301 175.510 -0.015 0.000 1.195 159 N CA 0.106 53.136 53.050 -0.033 0.000 0.902 159 N CB 0.078 38.554 38.487 -0.019 0.000 1.186 159 N HN 0.190 nan 8.380 nan 0.000 0.510 160 R N 0.829 121.325 120.500 -0.007 0.000 2.467 160 R HA 0.184 4.527 4.340 0.003 0.000 0.299 160 R C -0.586 175.735 176.300 0.035 0.000 1.120 160 R CA -0.434 55.686 56.100 0.034 0.000 0.940 160 R CB 0.994 31.334 30.300 0.068 0.000 1.161 160 R HN 0.401 nan 8.270 nan 0.000 0.506 161 E N 3.147 123.365 120.200 0.030 0.000 2.383 161 E HA 0.104 4.456 4.350 0.003 0.000 0.264 161 E C -0.393 176.263 176.600 0.094 0.000 1.050 161 E CA -0.251 56.181 56.400 0.054 0.000 0.896 161 E CB 0.849 30.637 29.700 0.147 0.000 0.982 161 E HN 0.432 nan 8.360 nan 0.000 0.424 162 R N 3.063 123.620 120.500 0.095 0.000 2.750 162 R HA 0.469 4.811 4.340 0.003 0.000 0.281 162 R C -0.741 175.565 176.300 0.010 0.000 0.972 162 R CA -0.880 55.266 56.100 0.076 0.000 0.912 162 R CB 0.786 31.174 30.300 0.148 0.000 1.187 162 R HN 0.316 nan 8.270 nan 0.000 0.464 163 L N 2.651 123.815 121.223 -0.098 0.000 2.452 163 L HA 0.306 4.648 4.340 0.003 0.000 0.267 163 L C 0.031 176.747 176.870 -0.257 0.000 1.188 163 L CA -0.515 54.180 54.840 -0.241 0.000 0.821 163 L CB 0.394 42.263 42.059 -0.317 0.000 1.102 163 L HN 0.431 nan 8.230 nan 0.000 0.470 164 L N 1.762 122.720 121.223 -0.440 0.000 2.332 164 L HA 0.363 4.705 4.340 0.003 0.000 0.269 164 L C 0.133 176.432 176.870 -0.952 0.000 1.016 164 L CA -0.445 54.091 54.840 -0.507 0.000 0.809 164 L CB 1.536 43.399 42.059 -0.326 0.000 1.280 164 L HN 0.736 nan 8.230 nan 0.000 0.447 165 N N -1.574 116.786 118.700 -0.566 0.000 2.082 165 N HA 0.066 4.808 4.740 0.003 0.000 0.228 165 N C -0.587 174.898 175.510 -0.041 0.000 1.341 165 N CA -0.408 52.399 53.050 -0.404 0.000 0.873 165 N CB 0.477 38.836 38.487 -0.214 0.000 1.137 165 N HN 0.308 nan 8.380 nan 0.000 0.505 166 K N 0.619 121.041 120.400 0.037 0.000 2.172 166 K HA 0.237 4.559 4.320 0.003 0.000 0.276 166 K C -0.685 176.033 176.600 0.196 0.000 1.013 166 K CA -0.462 55.886 56.287 0.103 0.000 0.913 166 K CB 1.394 33.925 32.500 0.052 0.000 1.055 166 K HN 0.084 nan 8.250 nan 0.000 0.461 167 M N 4.046 123.718 119.600 0.120 0.000 2.268 167 M HA 0.155 4.637 4.480 0.003 0.000 0.340 167 M C -0.789 175.538 176.300 0.044 0.000 1.099 167 M CA -0.279 55.067 55.300 0.077 0.000 1.053 167 M CB -0.291 32.336 32.600 0.045 0.000 1.284 167 M HN 0.680 nan 8.290 nan 0.000 0.410 168 C N 1.477 120.803 119.300 0.043 0.000 3.525 168 C HA 0.395 4.857 4.460 0.003 0.000 0.289 168 C C 1.305 176.309 174.990 0.023 0.000 1.496 168 C CA -0.642 58.392 59.018 0.026 0.000 1.804 168 C CB -0.250 27.502 27.740 0.019 0.000 2.708 168 C HN 0.855 nan 8.230 nan 0.000 0.642 169 G N 0.854 109.672 108.800 0.030 0.000 2.616 169 G HA2 0.422 4.384 3.960 0.003 0.000 0.268 169 G HA3 0.422 4.384 3.960 0.003 0.000 0.268 169 G C -0.257 174.680 174.900 0.062 0.000 1.213 169 G CA 0.210 45.336 45.100 0.042 0.000 0.926 169 G HN 0.307 nan 8.290 nan 0.000 0.523 170 T N 1.512 116.123 114.554 0.095 0.000 2.761 170 T HA 0.111 4.463 4.350 0.003 0.000 0.296 170 T C 1.859 176.691 174.700 0.219 0.000 0.934 170 T CA -0.306 61.885 62.100 0.152 0.000 1.091 170 T CB 1.154 70.126 68.868 0.173 0.000 0.896 170 T HN 0.335 nan 8.240 nan 0.000 0.515 171 L N 4.541 125.851 121.223 0.145 0.000 2.051 171 L HA -0.105 4.237 4.340 0.003 0.000 0.214 171 L C -0.503 176.449 176.870 0.136 0.000 1.076 171 L CA 1.685 56.589 54.840 0.107 0.000 0.758 171 L CB -1.101 40.998 42.059 0.067 0.000 0.890 171 L HN 0.498 nan 8.230 nan 0.000 0.433 172 P HA -0.162 nan 4.420 nan 0.000 0.225 172 P C 0.509 177.722 177.300 -0.145 0.000 1.148 172 P CA 1.427 64.499 63.100 -0.047 0.000 0.779 172 P CB -0.020 31.519 31.700 -0.267 0.000 0.780 173 Y N -2.655 117.734 120.300 0.149 0.000 2.444 173 Y HA 0.148 4.700 4.550 0.004 0.000 0.249 173 Y C 1.096 177.165 175.900 0.282 0.000 1.134 173 Y CA -0.362 57.855 58.100 0.194 0.000 1.261 173 Y CB 0.003 38.516 38.460 0.088 0.000 1.143 173 Y HN -0.336 nan 8.280 nan 0.000 0.523 174 V N 1.625 121.700 119.914 0.270 0.000 2.686 174 V HA 0.358 4.480 4.120 0.003 0.000 0.295 174 V C 0.562 176.488 176.094 -0.280 0.000 1.055 174 V CA -0.881 61.438 62.300 0.031 0.000 1.050 174 V CB 0.703 32.497 31.823 -0.047 0.000 0.984 174 V HN 0.280 nan 8.190 nan 0.000 0.482 175 A N 8.034 130.485 122.820 -0.614 0.000 2.407 175 A HA 0.468 4.790 4.320 0.003 0.000 0.248 175 A C -0.985 176.021 177.584 -0.964 0.000 1.082 175 A CA -1.067 50.167 52.037 -1.338 0.000 0.785 175 A CB 0.075 18.582 19.000 -0.823 0.000 1.020 175 A HN 0.717 nan 8.150 nan 0.000 0.489 176 P HA -0.191 nan 4.420 nan 0.000 0.220 176 P C 1.005 178.039 177.300 -0.442 0.000 1.148 176 P CA 1.443 64.142 63.100 -0.669 0.000 0.803 176 P CB 0.071 31.426 31.700 -0.575 0.000 0.782 177 E N 0.393 120.332 120.200 -0.435 0.000 2.204 177 E HA -0.141 4.212 4.350 0.003 0.000 0.195 177 E C 1.822 178.200 176.600 -0.370 0.000 0.990 177 E CA 0.852 57.065 56.400 -0.311 0.000 0.821 177 E CB -1.225 28.331 29.700 -0.239 0.000 0.750 177 E HN 0.205 nan 8.360 nan 0.000 0.477 178 L N 0.716 121.610 121.223 -0.549 0.000 2.265 178 L HA -0.078 4.264 4.340 0.003 0.000 0.215 178 L C 2.429 179.168 176.870 -0.218 0.000 1.117 178 L CA 1.119 55.667 54.840 -0.487 0.000 0.782 178 L CB -0.331 41.425 42.059 -0.504 0.000 0.914 178 L HN 0.131 nan 8.230 nan 0.000 0.441 179 L N -1.913 119.179 121.223 -0.219 0.000 2.567 179 L HA 0.002 4.344 4.340 0.003 0.000 0.225 179 L C 1.957 178.769 176.870 -0.097 0.000 1.119 179 L CA 0.472 55.227 54.840 -0.142 0.000 0.871 179 L CB -0.170 41.789 42.059 -0.167 0.000 1.036 179 L HN 0.181 nan 8.230 nan 0.000 0.459 180 K N -0.838 119.503 120.400 -0.098 0.000 2.462 180 K HA 0.209 4.531 4.320 0.003 0.000 0.201 180 K C 0.208 176.800 176.600 -0.015 0.000 1.268 180 K CA -0.185 56.068 56.287 -0.056 0.000 0.933 180 K CB 0.901 33.360 32.500 -0.068 0.000 1.162 180 K HN -0.009 nan 8.250 nan 0.000 0.527 181 R N 1.151 121.659 120.500 0.013 0.000 2.514 181 R HA 0.312 4.654 4.340 0.003 0.000 0.301 181 R C 0.668 177.051 176.300 0.138 0.000 0.962 181 R CA -0.307 55.839 56.100 0.076 0.000 0.882 181 R CB 1.016 31.386 30.300 0.117 0.000 1.143 181 R HN 0.063 nan 8.270 nan 0.000 0.452 182 R N 0.872 121.418 120.500 0.076 0.000 2.096 182 R HA -0.053 4.289 4.340 0.003 0.000 0.235 182 R C 0.009 176.315 176.300 0.010 0.000 1.127 182 R CA 1.395 57.525 56.100 0.049 0.000 0.968 182 R CB 0.337 30.639 30.300 0.003 0.000 0.861 182 R HN 0.573 nan 8.270 nan 0.000 0.440 183 E N -0.952 119.237 120.200 -0.018 0.000 2.367 183 E HA 0.402 4.754 4.350 0.003 0.000 0.273 183 E C -1.408 175.119 176.600 -0.122 0.000 0.903 183 E CA -0.715 55.536 56.400 -0.248 0.000 0.764 183 E CB 2.234 31.796 29.700 -0.229 0.000 1.252 183 E HN -0.084 nan 8.360 nan 0.000 0.446 184 F N -2.167 117.705 119.950 -0.131 0.000 2.741 184 F HA 0.395 4.925 4.527 0.004 0.000 0.311 184 F C -0.720 174.965 175.800 -0.191 0.000 1.149 184 F CA -1.207 56.708 58.000 -0.142 0.000 0.930 184 F CB 0.683 39.636 39.000 -0.077 0.000 1.312 184 F HN 0.291 nan 8.300 nan 0.000 0.450 185 H N 1.190 120.366 119.070 0.178 0.000 2.683 185 H HA 0.446 5.004 4.556 0.003 0.000 0.339 185 H C 0.724 176.085 175.328 0.055 0.000 1.081 185 H CA 0.579 56.663 56.048 0.061 0.000 1.432 185 H CB 1.931 31.706 29.762 0.020 0.000 1.462 185 H HN 0.948 nan 8.280 nan 0.000 0.557 186 A N 3.801 126.598 122.820 -0.038 0.000 1.873 186 A HA -0.154 4.168 4.320 0.003 0.000 0.215 186 A C 2.142 179.509 177.584 -0.362 0.000 1.186 186 A CA 1.387 53.273 52.037 -0.252 0.000 0.616 186 A CB -0.280 18.315 19.000 -0.674 0.000 0.823 186 A HN 0.814 nan 8.150 nan 0.000 0.442 187 E N -0.406 119.451 120.200 -0.571 0.000 2.058 187 E HA -0.158 4.194 4.350 0.003 0.000 0.194 187 E C -0.630 175.911 176.600 -0.100 0.000 0.997 187 E CA 1.567 57.647 56.400 -0.534 0.000 0.801 187 E CB -0.920 28.468 29.700 -0.519 0.000 0.746 187 E HN 0.484 nan 8.360 nan 0.000 0.450 188 P HA -0.110 nan 4.420 nan 0.000 0.220 188 P C 1.305 178.675 177.300 0.116 0.000 1.148 188 P CA 0.811 63.954 63.100 0.072 0.000 0.803 188 P CB 0.106 31.849 31.700 0.071 0.000 0.782 189 V N 0.424 120.371 119.914 0.055 0.000 2.295 189 V HA -0.232 3.890 4.120 0.003 0.000 0.246 189 V C 2.007 178.191 176.094 0.149 0.000 1.049 189 V CA 2.152 64.479 62.300 0.046 0.000 1.024 189 V CB -1.175 30.628 31.823 -0.034 0.000 0.648 189 V HN 0.096 nan 8.190 nan 0.000 0.447 190 D N -0.006 120.477 120.400 0.139 0.000 2.144 190 D HA -0.116 4.526 4.640 0.003 0.000 0.199 190 D C 2.188 178.593 176.300 0.175 0.000 0.984 190 D CA 1.123 55.224 54.000 0.168 0.000 0.834 190 D CB -0.270 40.671 40.800 0.235 0.000 0.955 190 D HN 0.295 nan 8.370 nan 0.000 0.465 191 V N 0.924 120.956 119.914 0.197 0.000 2.287 191 V HA -0.216 3.906 4.120 0.003 0.000 0.248 191 V C 2.213 178.444 176.094 0.229 0.000 1.053 191 V CA 1.411 63.822 62.300 0.184 0.000 1.027 191 V CB -0.500 31.424 31.823 0.169 0.000 0.646 191 V HN 0.400 nan 8.190 nan 0.000 0.447 192 W N 1.704 123.059 121.300 0.091 0.000 2.317 192 W HA -0.292 4.371 4.660 0.004 0.000 0.318 192 W C 2.793 179.384 176.519 0.120 0.000 1.227 192 W CA 2.963 60.372 57.345 0.105 0.000 1.269 192 W CB -0.656 28.852 29.460 0.081 0.000 1.155 192 W HN 0.517 nan 8.180 nan 0.000 0.484 193 S N 0.057 115.992 115.700 0.392 0.000 2.399 193 S HA -0.222 4.250 4.470 0.003 0.000 0.231 193 S C 2.005 176.705 174.600 0.167 0.000 1.022 193 S CA 1.505 59.889 58.200 0.307 0.000 0.983 193 S CB -1.337 62.020 63.200 0.262 0.000 0.803 193 S HN 0.292 nan 8.310 nan 0.000 0.480 194 C N 2.089 121.470 119.300 0.135 0.000 2.413 194 C HA 0.038 4.500 4.460 0.003 0.000 0.277 194 C C 3.052 178.183 174.990 0.234 0.000 1.265 194 C CA 0.627 59.743 59.018 0.164 0.000 1.752 194 C CB -1.933 25.887 27.740 0.133 0.000 1.998 194 C HN 0.784 nan 8.230 nan 0.000 0.489 195 G N 0.426 109.282 108.800 0.092 0.000 2.408 195 G HA2 -0.102 3.860 3.960 0.003 0.000 0.217 195 G HA3 -0.102 3.860 3.960 0.003 0.000 0.217 195 G C 1.388 176.177 174.900 -0.184 0.000 1.150 195 G CA 0.585 45.643 45.100 -0.071 0.000 0.776 195 G HN 0.407 nan 8.290 nan 0.000 0.542 196 I N 1.021 121.470 120.570 -0.202 0.000 2.252 196 I HA -0.096 4.076 4.170 0.003 0.000 0.245 196 I C 2.931 178.980 176.117 -0.113 0.000 1.102 196 I CA 0.667 61.821 61.300 -0.244 0.000 1.385 196 I CB -1.125 36.745 38.000 -0.216 0.000 1.064 196 I HN 0.024 nan 8.210 nan 0.000 0.414 197 V N 0.999 120.943 119.914 0.050 0.000 2.332 197 V HA -0.268 3.854 4.120 0.003 0.000 0.248 197 V C 2.578 178.674 176.094 0.004 0.000 1.055 197 V CA 1.520 63.846 62.300 0.043 0.000 1.038 197 V CB -0.708 31.143 31.823 0.048 0.000 0.651 197 V HN 0.312 nan 8.190 nan 0.000 0.450 198 L N 0.069 121.308 121.223 0.027 0.000 2.046 198 L HA -0.151 4.191 4.340 0.003 0.000 0.208 198 L C 2.473 179.253 176.870 -0.149 0.000 1.077 198 L CA 2.509 57.313 54.840 -0.060 0.000 0.747 198 L CB -1.116 40.785 42.059 -0.263 0.000 0.896 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 T N -0.004 114.430 114.554 -0.199 0.000 2.684 199 T HA -0.218 4.134 4.350 0.003 0.000 0.267 199 T C 1.909 176.455 174.700 -0.257 0.000 1.036 199 T CA 1.586 63.525 62.100 -0.268 0.000 1.148 199 T CB -0.651 67.981 68.868 -0.393 0.000 0.863 199 T HN 0.538 nan 8.240 nan 0.000 0.436 200 A N 1.312 124.003 122.820 -0.216 0.000 1.902 200 A HA -0.060 4.262 4.320 0.003 0.000 0.217 200 A C 2.371 179.903 177.584 -0.087 0.000 1.181 200 A CA 1.562 53.506 52.037 -0.155 0.000 0.623 200 A CB -0.695 18.231 19.000 -0.124 0.000 0.818 200 A HN 0.460 nan 8.150 nan 0.000 0.443 201 M N -0.874 118.690 119.600 -0.059 0.000 2.117 201 M HA -0.080 4.402 4.480 0.003 0.000 0.262 201 M C 1.923 178.222 176.300 -0.002 0.000 1.065 201 M CA 1.366 56.670 55.300 0.007 0.000 1.114 201 M CB -0.384 32.266 32.600 0.082 0.000 1.361 201 M HN 0.367 nan 8.290 nan 0.000 0.408 202 L N -1.231 119.955 121.223 -0.061 0.000 2.375 202 L HA 0.040 4.382 4.340 0.003 0.000 0.215 202 L C 2.122 178.937 176.870 -0.093 0.000 1.108 202 L CA 0.453 55.247 54.840 -0.077 0.000 0.830 202 L CB -0.282 41.688 42.059 -0.147 0.000 0.959 202 L HN 0.233 nan 8.230 nan 0.000 0.457 203 A N -1.280 121.462 122.820 -0.130 0.000 2.390 203 A HA 0.435 4.757 4.320 0.003 0.000 0.225 203 A C 1.553 179.062 177.584 -0.124 0.000 1.232 203 A CA 0.546 52.492 52.037 -0.152 0.000 0.964 203 A CB 0.358 19.204 19.000 -0.257 0.000 1.064 203 A HN 0.328 nan 8.150 nan 0.000 0.525 204 G N 0.568 109.315 108.800 -0.090 0.000 2.198 204 G HA2 -0.230 3.732 3.960 0.003 0.000 0.260 204 G HA3 -0.230 3.732 3.960 0.003 0.000 0.260 204 G C -0.160 174.698 174.900 -0.069 0.000 1.025 204 G CA 0.954 46.027 45.100 -0.044 0.000 0.769 204 G HN 1.345 nan 8.290 nan 0.000 0.507 205 E N -1.298 118.815 120.200 -0.145 0.000 2.407 205 E HA 0.648 5.000 4.350 0.003 0.000 0.279 205 E C -0.663 175.756 176.600 -0.302 0.000 1.012 205 E CA -1.391 54.899 56.400 -0.182 0.000 0.800 205 E CB 0.935 30.516 29.700 -0.198 0.000 1.276 205 E HN 0.187 nan 8.360 nan 0.000 0.452 206 L N 2.312 123.353 121.223 -0.303 0.000 2.312 206 L HA 0.341 4.683 4.340 0.003 0.000 0.281 206 L C -1.342 175.197 176.870 -0.551 0.000 1.070 206 L CA -1.790 52.774 54.840 -0.459 0.000 0.805 206 L CB 1.018 42.838 42.059 -0.398 0.000 1.174 206 L HN 0.613 nan 8.230 nan 0.000 0.434 207 P HA -0.062 nan 4.420 nan 0.000 0.220 207 P C -0.805 176.302 177.300 -0.321 0.000 1.152 207 P CA 1.028 63.629 63.100 -0.832 0.000 0.812 207 P CB 0.173 31.031 31.700 -1.403 0.000 0.792 208 W N -2.242 119.017 121.300 -0.068 0.000 3.137 208 W HA 0.416 5.078 4.660 0.003 0.000 0.324 208 W C 0.134 176.629 176.519 -0.041 0.000 1.253 208 W CA -0.866 56.478 57.345 -0.002 0.000 1.183 208 W CB -0.406 29.115 29.460 0.101 0.000 1.424 208 W HN -0.430 nan 8.180 nan 0.000 0.566 209 D N 0.699 121.252 120.400 0.255 0.000 2.117 209 D HA -0.132 4.510 4.640 0.003 0.000 0.197 209 D C 0.408 176.824 176.300 0.193 0.000 0.987 209 D CA 1.852 55.943 54.000 0.153 0.000 0.829 209 D CB 0.290 41.151 40.800 0.103 0.000 0.961 209 D HN 0.572 nan 8.370 nan 0.000 0.460 210 Q N -1.519 118.423 119.800 0.237 0.000 2.527 210 Q HA 0.330 4.672 4.340 0.003 0.000 0.280 210 Q C -3.069 172.769 176.000 -0.271 0.000 0.977 210 Q CA -1.561 54.292 55.803 0.083 0.000 0.837 210 Q CB 2.129 30.858 28.738 -0.015 0.000 1.454 210 Q HN -0.206 nan 8.270 nan 0.000 0.387 211 P HA 0.162 nan 4.420 nan 0.000 0.214 211 P C -0.835 175.844 177.300 -1.036 0.000 1.826 211 P CA 0.056 62.235 63.100 -1.535 0.000 0.977 211 P CB 0.279 31.143 31.700 -1.393 0.000 1.930 212 S N 1.019 116.430 115.700 -0.481 0.000 2.638 212 S HA 0.193 4.665 4.470 0.003 0.000 0.298 212 S C 1.062 175.694 174.600 0.054 0.000 1.111 212 S CA -0.454 57.646 58.200 -0.167 0.000 1.027 212 S CB 1.241 64.382 63.200 -0.099 0.000 1.064 212 S HN 0.227 nan 8.310 nan 0.000 0.525 213 D N 1.844 122.282 120.400 0.064 0.000 2.149 213 D HA -0.203 4.439 4.640 0.003 0.000 0.194 213 D C 1.689 178.022 176.300 0.055 0.000 1.001 213 D CA 1.884 55.927 54.000 0.071 0.000 0.849 213 D CB -0.585 40.233 40.800 0.030 0.000 0.939 213 D HN 0.472 nan 8.370 nan 0.000 0.449 214 S N -1.256 114.463 115.700 0.033 0.000 2.561 214 S HA -0.026 4.446 4.470 0.003 0.000 0.225 214 S C 1.005 175.634 174.600 0.047 0.000 0.977 214 S CA -0.186 58.032 58.200 0.031 0.000 0.926 214 S CB -0.746 62.464 63.200 0.017 0.000 0.769 214 S HN 0.483 nan 8.310 nan 0.000 0.533 215 C N 2.670 122.009 119.300 0.064 0.000 2.303 215 C HA 0.472 4.934 4.460 0.003 0.000 0.341 215 C C 1.797 176.867 174.990 0.133 0.000 1.244 215 C CA -0.542 58.533 59.018 0.095 0.000 1.765 215 C CB 0.285 28.079 27.740 0.089 0.000 2.379 215 C HN 0.639 nan 8.230 nan 0.000 0.530 216 Q N 3.096 122.968 119.800 0.121 0.000 2.084 216 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 216 Q C 1.721 177.822 176.000 0.170 0.000 0.978 216 Q CA 2.297 58.170 55.803 0.117 0.000 0.844 216 Q CB 0.007 28.803 28.738 0.096 0.000 0.898 216 Q HN 0.885 nan 8.270 nan 0.000 0.426 217 E N -1.150 119.192 120.200 0.236 0.000 2.153 217 E HA -0.162 4.190 4.350 0.003 0.000 0.194 217 E C 1.494 178.396 176.600 0.502 0.000 0.988 217 E CA 1.115 57.728 56.400 0.357 0.000 0.811 217 E CB -0.404 29.527 29.700 0.385 0.000 0.746 217 E HN 0.458 nan 8.360 nan 0.000 0.466 218 Y N 0.939 121.354 120.300 0.193 0.000 2.200 218 Y HA -0.160 4.392 4.550 0.003 0.000 0.290 218 Y C 2.241 178.165 175.900 0.039 0.000 1.137 218 Y CA 1.384 59.427 58.100 -0.095 0.000 1.163 218 Y CB -0.399 37.783 38.460 -0.462 0.000 0.988 218 Y HN -0.061 nan 8.280 nan 0.000 0.518 219 S N 0.385 116.079 115.700 -0.010 0.000 2.370 219 S HA -0.218 4.254 4.470 0.003 0.000 0.226 219 S C 1.568 176.136 174.600 -0.054 0.000 1.033 219 S CA 1.558 59.706 58.200 -0.087 0.000 1.011 219 S CB -0.453 62.742 63.200 -0.008 0.000 0.852 219 S HN 0.538 nan 8.310 nan 0.000 0.457 220 D N 0.341 120.784 120.400 0.071 0.000 2.123 220 D HA -0.126 4.516 4.640 0.003 0.000 0.196 220 D C 1.476 177.826 176.300 0.082 0.000 0.992 220 D CA 0.741 54.793 54.000 0.085 0.000 0.833 220 D CB -0.355 40.547 40.800 0.170 0.000 0.954 220 D HN 0.570 nan 8.370 nan 0.000 0.455 221 W N 2.013 123.318 121.300 0.009 0.000 2.355 221 W HA -0.169 4.491 4.660 0.000 0.000 0.309 221 W C 1.716 178.089 176.519 -0.244 0.000 1.206 221 W CA 0.999 58.284 57.345 -0.099 0.000 1.284 221 W CB -0.053 29.525 29.460 0.197 0.000 1.145 221 W HN -0.043 nan 8.180 nan 0.000 0.502 222 K N 0.326 120.483 120.400 -0.406 0.000 2.152 222 K HA -0.209 4.113 4.320 0.003 0.000 0.206 222 K C 1.386 177.762 176.600 -0.374 0.000 1.048 222 K CA 1.757 57.755 56.287 -0.481 0.000 0.933 222 K CB -0.325 31.909 32.500 -0.443 0.000 0.721 222 K HN 0.281 nan 8.250 nan 0.000 0.447 223 E N 0.600 120.633 120.200 -0.278 0.000 2.403 223 E HA 0.016 4.368 4.350 0.003 0.000 0.188 223 E C -0.518 175.942 176.600 -0.232 0.000 1.056 223 E CA -0.122 56.157 56.400 -0.202 0.000 0.892 223 E CB 0.430 30.061 29.700 -0.114 0.000 1.049 223 E HN 0.050 nan 8.360 nan 0.000 0.465 224 K N 0.428 120.599 120.400 -0.381 0.000 3.069 224 K HA -0.208 4.114 4.320 0.003 0.000 0.267 224 K C -0.640 175.771 176.600 -0.313 0.000 1.082 224 K CA 0.753 56.784 56.287 -0.428 0.000 0.782 224 K CB -1.981 30.317 32.500 -0.338 0.000 1.230 224 K HN 0.263 nan 8.250 nan 0.000 0.488 225 K N 1.392 121.602 120.400 -0.316 0.000 2.278 225 K HA 0.063 4.385 4.320 0.003 0.000 0.237 225 K C 1.163 177.491 176.600 -0.453 0.000 1.229 225 K CA 0.442 56.385 56.287 -0.574 0.000 1.155 225 K CB -0.153 32.032 32.500 -0.525 0.000 1.590 225 K HN 0.296 nan 8.250 nan 0.000 0.290 226 T N -2.592 111.801 114.554 -0.269 0.000 3.129 226 T HA -0.058 4.294 4.350 0.003 0.000 0.251 226 T C 1.301 176.074 174.700 0.122 0.000 1.117 226 T CA -0.015 62.103 62.100 0.030 0.000 1.034 226 T CB -0.418 68.454 68.868 0.007 0.000 0.968 226 T HN 0.518 nan 8.240 nan 0.000 0.526 227 Y N 0.597 120.980 120.300 0.139 0.000 2.490 227 Y HA 0.585 5.136 4.550 0.001 0.000 0.281 227 Y C 0.390 176.362 175.900 0.120 0.000 1.174 227 Y CA -1.363 56.800 58.100 0.104 0.000 1.295 227 Y CB -0.658 37.837 38.460 0.059 0.000 1.062 227 Y HN 0.146 nan 8.280 nan 0.000 0.522 228 L N 0.960 122.207 121.223 0.039 0.000 2.358 228 L HA 0.351 4.693 4.340 0.003 0.000 0.268 228 L C -0.045 176.869 176.870 0.073 0.000 1.032 228 L CA -1.190 53.703 54.840 0.089 0.000 0.805 228 L CB 0.670 42.756 42.059 0.045 0.000 1.253 228 L HN 0.043 nan 8.230 nan 0.000 0.452 229 N N 2.117 120.809 118.700 -0.013 0.000 2.479 229 N HA 0.091 4.833 4.740 0.003 0.000 0.257 229 N C -1.721 173.567 175.510 -0.370 0.000 1.232 229 N CA -0.962 51.995 53.050 -0.156 0.000 0.920 229 N CB 0.854 39.264 38.487 -0.127 0.000 1.105 229 N HN 0.408 nan 8.380 nan 0.000 0.444 230 P HA 0.044 nan 4.420 nan 0.000 0.245 230 P C 0.704 177.716 177.300 -0.479 0.000 1.206 230 P CA 0.578 63.295 63.100 -0.638 0.000 0.781 230 P CB 0.079 31.277 31.700 -0.838 0.000 0.994 231 W N 2.757 124.023 121.300 -0.058 0.000 2.363 231 W HA -0.093 4.568 4.660 0.002 0.000 0.296 231 W C 2.267 178.776 176.519 -0.016 0.000 1.212 231 W CA 0.903 58.233 57.345 -0.026 0.000 1.260 231 W CB -0.893 28.613 29.460 0.077 0.000 1.131 231 W HN 0.037 nan 8.180 nan 0.000 0.530 232 K N 1.162 121.658 120.400 0.161 0.000 2.442 232 K HA -0.036 4.286 4.320 0.003 0.000 0.198 232 K C 1.369 178.001 176.600 0.053 0.000 1.042 232 K CA 1.237 57.594 56.287 0.116 0.000 0.958 232 K CB -0.313 32.256 32.500 0.114 0.000 0.766 232 K HN 0.086 nan 8.250 nan 0.000 0.474 233 K N 0.638 121.042 120.400 0.006 0.000 2.444 233 K HA 0.206 4.528 4.320 0.003 0.000 0.193 233 K C -0.072 176.515 176.600 -0.023 0.000 1.024 233 K CA 0.108 56.382 56.287 -0.021 0.000 1.077 233 K CB 0.241 32.703 32.500 -0.063 0.000 0.833 233 K HN 0.188 nan 8.250 nan 0.000 0.517 234 I N 1.427 121.997 120.570 -0.000 0.000 2.354 234 I HA 0.078 4.250 4.170 0.003 0.000 0.292 234 I C -0.143 175.961 176.117 -0.022 0.000 0.989 234 I CA -0.979 60.304 61.300 -0.028 0.000 1.188 234 I CB 1.432 39.426 38.000 -0.011 0.000 1.342 234 I HN 0.000 nan 8.210 nan 0.000 0.457 235 D N 3.404 123.769 120.400 -0.057 0.000 2.419 235 D HA -0.064 4.578 4.640 0.003 0.000 0.236 235 D C 1.376 177.639 176.300 -0.062 0.000 1.165 235 D CA 0.339 54.315 54.000 -0.041 0.000 0.882 235 D CB 1.060 41.842 40.800 -0.030 0.000 1.201 235 D HN 0.615 nan 8.370 nan 0.000 0.443 236 S N 2.063 117.750 115.700 -0.022 0.000 2.447 236 S HA -0.143 4.329 4.470 0.003 0.000 0.233 236 S C 1.891 176.474 174.600 -0.029 0.000 1.006 236 S CA 0.593 58.781 58.200 -0.021 0.000 0.957 236 S CB -0.311 62.887 63.200 -0.003 0.000 0.773 236 S HN 0.535 nan 8.310 nan 0.000 0.507 237 A N 3.516 126.327 122.820 -0.015 0.000 1.841 237 A HA 0.095 4.417 4.320 0.003 0.000 0.214 237 A C 0.414 177.919 177.584 -0.132 0.000 1.195 237 A CA 1.341 53.404 52.037 0.044 0.000 0.611 237 A CB -1.671 17.465 19.000 0.226 0.000 0.835 237 A HN 0.586 nan 8.150 nan 0.000 0.443 238 P HA -0.113 nan 4.420 nan 0.000 0.218 238 P C 1.596 178.629 177.300 -0.446 0.000 1.149 238 P CA 0.821 63.294 63.100 -1.045 0.000 0.817 238 P CB -0.145 30.580 31.700 -1.625 0.000 0.785 239 L N 0.325 121.407 121.223 -0.235 0.000 2.083 239 L HA -0.076 4.267 4.340 0.003 0.000 0.209 239 L C 2.486 179.362 176.870 0.010 0.000 1.083 239 L CA 1.865 56.670 54.840 -0.058 0.000 0.752 239 L CB -1.516 40.546 42.059 0.006 0.000 0.899 239 L HN -0.094 nan 8.230 nan 0.000 0.433 240 A N -0.848 121.972 122.820 -0.000 0.000 1.933 240 A HA -0.207 4.115 4.320 0.003 0.000 0.218 240 A C 2.211 179.865 177.584 0.117 0.000 1.175 240 A CA 1.892 53.972 52.037 0.072 0.000 0.628 240 A CB -0.909 18.131 19.000 0.067 0.000 0.814 240 A HN 0.470 nan 8.150 nan 0.000 0.444 241 L N -0.257 121.005 121.223 0.064 0.000 2.056 241 L HA -0.050 4.292 4.340 0.003 0.000 0.207 241 L C 2.222 179.116 176.870 0.040 0.000 1.078 241 L CA 1.619 56.503 54.840 0.074 0.000 0.749 241 L CB -0.569 41.547 42.059 0.094 0.000 0.901 241 L HN 0.387 nan 8.230 nan 0.000 0.433 242 L N -0.987 120.233 121.223 -0.006 0.000 2.083 242 L HA -0.249 4.093 4.340 0.003 0.000 0.209 242 L C 2.628 179.610 176.870 0.187 0.000 1.083 242 L CA 1.396 56.235 54.840 -0.002 0.000 0.752 242 L CB -0.896 41.125 42.059 -0.063 0.000 0.899 242 L HN 0.441 nan 8.230 nan 0.000 0.433 243 H N 0.831 119.996 119.070 0.158 0.000 2.387 243 H HA -0.170 4.389 4.556 0.004 0.000 0.299 243 H C 2.087 177.469 175.328 0.090 0.000 1.099 243 H CA 1.720 57.843 56.048 0.125 0.000 1.315 243 H CB 0.135 29.882 29.762 -0.027 0.000 1.380 243 H HN 0.204 nan 8.280 nan 0.000 0.513 244 K N -0.740 119.646 120.400 -0.023 0.000 2.262 244 K HA 0.084 4.407 4.320 0.003 0.000 0.200 244 K C 2.155 178.760 176.600 0.008 0.000 1.049 244 K CA 0.953 57.199 56.287 -0.069 0.000 0.979 244 K CB 0.458 32.957 32.500 -0.001 0.000 0.773 244 K HN 0.295 nan 8.250 nan 0.000 0.474 245 I N 0.944 121.536 120.570 0.036 0.000 2.400 245 I HA -0.138 4.034 4.170 0.003 0.000 0.248 245 I C 1.012 177.136 176.117 0.012 0.000 1.109 245 I CA 0.844 62.166 61.300 0.038 0.000 1.425 245 I CB 0.155 38.159 38.000 0.006 0.000 1.094 245 I HN 0.012 nan 8.210 nan 0.000 0.425 246 L N 2.165 123.358 121.223 -0.050 0.000 2.796 246 L HA 0.213 4.555 4.340 0.003 0.000 0.235 246 L C -0.538 176.576 176.870 0.407 0.000 1.344 246 L CA -0.338 54.380 54.840 -0.204 0.000 1.245 246 L CB -0.184 41.649 42.059 -0.377 0.000 1.556 246 L HN -0.058 nan 8.230 nan 0.000 0.423 247 V N 0.439 120.599 119.914 0.411 0.000 2.407 247 V HA 0.052 4.175 4.120 0.003 0.000 0.278 247 V C 1.306 177.678 176.094 0.464 0.000 1.037 247 V CA -0.257 62.237 62.300 0.324 0.000 0.900 247 V CB 1.960 33.862 31.823 0.133 0.000 0.983 247 V HN 0.523 nan 8.190 nan 0.000 0.459 248 E N 4.152 124.558 120.200 0.344 0.000 2.051 248 E HA -0.186 4.166 4.350 0.003 0.000 0.192 248 E C 1.132 177.793 176.600 0.100 0.000 0.991 248 E CA 0.825 57.369 56.400 0.240 0.000 0.799 248 E CB 0.097 29.901 29.700 0.173 0.000 0.748 248 E HN 0.707 nan 8.360 nan 0.000 0.449 249 N N 0.965 119.716 118.700 0.085 0.000 2.405 249 N HA 0.010 4.752 4.740 0.003 0.000 0.260 249 N C -1.875 173.675 175.510 0.066 0.000 1.152 249 N CA -1.676 51.404 53.050 0.050 0.000 0.948 249 N CB 1.319 39.827 38.487 0.035 0.000 1.111 249 N HN 0.048 nan 8.380 nan 0.000 0.485 250 P HA -0.144 nan 4.420 nan 0.000 0.222 250 P C 1.103 178.438 177.300 0.058 0.000 1.147 250 P CA 0.954 64.096 63.100 0.069 0.000 0.790 250 P CB 0.230 31.964 31.700 0.057 0.000 0.780 251 S N -0.003 115.725 115.700 0.047 0.000 2.428 251 S HA 0.013 4.485 4.470 0.003 0.000 0.230 251 S C 2.036 176.645 174.600 0.016 0.000 1.014 251 S CA 0.920 59.134 58.200 0.022 0.000 0.957 251 S CB -0.979 62.237 63.200 0.028 0.000 0.784 251 S HN 0.138 nan 8.310 nan 0.000 0.499 252 A N 0.879 123.715 122.820 0.027 0.000 2.238 252 A HA 0.368 4.690 4.320 0.003 0.000 0.210 252 A C 1.223 178.824 177.584 0.028 0.000 1.179 252 A CA -0.373 51.676 52.037 0.019 0.000 0.827 252 A CB -0.363 18.644 19.000 0.012 0.000 0.856 252 A HN 0.550 nan 8.150 nan 0.000 0.488 253 R N 0.326 120.860 120.500 0.058 0.000 2.623 253 R HA 0.274 4.616 4.340 0.003 0.000 0.271 253 R C -0.063 176.270 176.300 0.056 0.000 1.043 253 R CA -0.249 55.901 56.100 0.084 0.000 1.083 253 R CB 0.190 30.577 30.300 0.145 0.000 0.974 253 R HN 0.425 nan 8.270 nan 0.000 0.436 254 I N 3.350 123.953 120.570 0.054 0.000 2.752 254 I HA -0.064 4.108 4.170 0.003 0.000 0.287 254 I C 0.391 176.536 176.117 0.047 0.000 1.188 254 I CA 0.578 61.902 61.300 0.040 0.000 1.427 254 I CB 0.770 38.794 38.000 0.041 0.000 1.365 254 I HN 0.800 nan 8.210 nan 0.000 0.585 255 T N 4.166 118.736 114.554 0.026 0.000 2.927 255 T HA 0.372 4.724 4.350 0.003 0.000 0.281 255 T C 1.265 175.971 174.700 0.011 0.000 0.998 255 T CA -0.695 61.420 62.100 0.024 0.000 1.019 255 T CB 1.463 70.337 68.868 0.009 0.000 1.061 255 T HN 0.533 nan 8.240 nan 0.000 0.518 256 I N 1.065 121.643 120.570 0.012 0.000 2.226 256 I HA -0.014 4.158 4.170 0.003 0.000 0.245 256 I C -0.733 175.339 176.117 -0.074 0.000 1.100 256 I CA 0.656 61.935 61.300 -0.035 0.000 1.374 256 I CB -1.148 36.839 38.000 -0.022 0.000 1.057 256 I HN 0.522 nan 8.210 nan 0.000 0.413 257 P HA -0.162 nan 4.420 nan 0.000 0.217 257 P C 0.894 178.162 177.300 -0.054 0.000 1.148 257 P CA 1.479 64.554 63.100 -0.041 0.000 0.828 257 P CB -0.019 31.673 31.700 -0.012 0.000 0.783 258 D N -1.383 118.993 120.400 -0.041 0.000 2.249 258 D HA 0.014 4.656 4.640 0.003 0.000 0.205 258 D C 1.982 178.249 176.300 -0.056 0.000 0.962 258 D CA 0.513 54.495 54.000 -0.031 0.000 0.860 258 D CB -0.476 40.320 40.800 -0.006 0.000 0.955 258 D HN 0.177 nan 8.370 nan 0.000 0.505 259 I N 1.162 121.676 120.570 -0.093 0.000 2.208 259 I HA -0.250 3.922 4.170 0.003 0.000 0.245 259 I C 1.974 177.836 176.117 -0.425 0.000 1.097 259 I CA 1.018 62.218 61.300 -0.167 0.000 1.363 259 I CB -0.111 37.801 38.000 -0.146 0.000 1.051 259 I HN -0.106 nan 8.210 nan 0.000 0.413 260 K N 1.125 121.258 120.400 -0.446 0.000 2.442 260 K HA -0.121 4.201 4.320 0.003 0.000 0.198 260 K C 1.584 178.126 176.600 -0.096 0.000 1.044 260 K CA 1.031 57.069 56.287 -0.415 0.000 0.948 260 K CB -0.238 32.142 32.500 -0.200 0.000 0.762 260 K HN 0.452 nan 8.250 nan 0.000 0.472 261 K N 0.740 121.108 120.400 -0.052 0.000 2.367 261 K HA 0.006 4.328 4.320 0.003 0.000 0.194 261 K C 0.139 176.783 176.600 0.074 0.000 1.027 261 K CA -0.159 56.145 56.287 0.028 0.000 1.075 261 K CB 0.245 32.756 32.500 0.019 0.000 0.845 261 K HN 0.106 nan 8.250 nan 0.000 0.529 262 D N 0.465 120.919 120.400 0.090 0.000 2.414 262 D HA 0.018 4.660 4.640 0.003 0.000 0.242 262 D C 1.432 177.864 176.300 0.219 0.000 1.129 262 D CA 0.120 54.218 54.000 0.164 0.000 0.885 262 D CB 1.073 41.998 40.800 0.210 0.000 1.198 262 D HN 0.098 nan 8.370 nan 0.000 0.437 263 R N 3.232 123.849 120.500 0.195 0.000 2.080 263 R HA -0.178 4.164 4.340 0.003 0.000 0.236 263 R C 2.005 178.436 176.300 0.218 0.000 1.137 263 R CA 2.050 58.256 56.100 0.178 0.000 0.943 263 R CB -2.156 28.235 30.300 0.151 0.000 0.846 263 R HN 0.868 nan 8.270 nan 0.000 0.431 264 W N -0.012 121.357 121.300 0.116 0.000 2.358 264 W HA -0.199 4.464 4.660 0.005 0.000 0.303 264 W C 2.107 178.724 176.519 0.163 0.000 1.208 264 W CA 1.638 59.046 57.345 0.105 0.000 1.274 264 W CB -0.594 28.910 29.460 0.073 0.000 1.138 264 W HN 0.479 nan 8.180 nan 0.000 0.515 265 Y N 1.530 121.897 120.300 0.111 0.000 2.151 265 Y HA -0.324 4.228 4.550 0.003 0.000 0.284 265 Y C 1.998 177.903 175.900 0.009 0.000 1.166 265 Y CA 2.509 60.620 58.100 0.019 0.000 1.163 265 Y CB -0.581 37.961 38.460 0.136 0.000 0.974 265 Y HN -0.078 nan 8.280 nan 0.000 0.511 266 N N 0.474 119.251 118.700 0.128 0.000 2.336 266 N HA -0.016 4.726 4.740 0.003 0.000 0.189 266 N C -0.162 175.316 175.510 -0.055 0.000 1.113 266 N CA 0.212 53.298 53.050 0.061 0.000 0.858 266 N CB 0.060 38.628 38.487 0.134 0.000 0.970 266 N HN 0.271 nan 8.380 nan 0.000 0.471 267 K N 2.625 122.939 120.400 -0.143 0.000 2.349 267 K HA 0.169 4.491 4.320 0.003 0.000 0.288 267 K C -2.531 173.955 176.600 -0.190 0.000 1.058 267 K CA -1.449 54.758 56.287 -0.134 0.000 0.953 267 K CB 0.686 33.116 32.500 -0.117 0.000 0.997 267 K HN -0.154 nan 8.250 nan 0.000 0.477 268 P HA 0.055 nan 4.420 nan 0.000 0.271 268 P C -0.800 176.434 177.300 -0.109 0.000 1.226 268 P CA 0.128 63.152 63.100 -0.125 0.000 0.765 268 P CB 0.606 32.258 31.700 -0.078 0.000 0.835 269 L N 0.000 121.144 121.223 -0.132 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 269 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502