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 1pf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.164 0.000 1.302 2 E N 0.581 120.799 120.200 0.030 0.000 2.409 2 E HA -0.185 nan 4.350 nan 0.000 0.198 2 E C 0.145 176.716 176.600 -0.049 0.000 1.024 2 E CA 1.916 58.309 56.400 -0.012 0.000 0.861 2 E CB -1.135 28.554 29.700 -0.019 0.000 0.788 2 E HN 0.383 8.763 8.360 0.034 0.000 0.521 3 N N -1.479 117.168 118.700 -0.089 0.000 2.421 3 N HA -0.040 nan 4.740 nan 0.000 0.201 3 N C -1.926 173.205 175.510 -0.631 0.000 1.198 3 N CA -0.037 52.820 53.050 -0.322 0.000 0.838 3 N CB -0.299 37.955 38.487 -0.388 0.000 1.011 3 N HN -0.068 8.322 8.380 -0.007 -0.014 0.463 4 F N -2.466 117.420 119.950 -0.107 0.000 2.562 4 F HA 0.266 nan 4.527 nan 0.000 0.319 4 F C -1.609 174.118 175.800 -0.122 0.000 1.154 4 F CA -1.031 56.900 58.000 -0.115 0.000 0.931 4 F CB 2.808 41.720 39.000 -0.147 0.000 1.198 4 F HN -0.663 7.539 8.300 0.033 0.118 0.444 5 Q N 4.674 124.504 119.800 0.051 0.000 2.331 5 Q HA 0.247 nan 4.340 nan 0.000 0.257 5 Q C -0.741 175.258 176.000 -0.001 0.000 0.957 5 Q CA -1.763 54.039 55.803 -0.002 0.000 0.923 5 Q CB 1.748 30.472 28.738 -0.024 0.000 1.212 5 Q HN 0.450 8.743 8.270 0.037 0.000 0.443 6 K N 5.609 125.985 120.400 -0.040 0.000 2.355 6 K HA 0.078 nan 4.320 nan 0.000 0.270 6 K C -0.239 176.362 176.600 0.002 0.000 1.003 6 K CA 1.570 57.834 56.287 -0.039 0.000 0.957 6 K CB 0.464 32.884 32.500 -0.133 0.000 0.939 6 K HN 0.438 8.649 8.250 -0.065 0.000 0.482 7 V N 1.729 121.661 119.914 0.031 0.000 3.013 7 V HA 0.129 nan 4.120 nan 0.000 0.238 7 V C -0.426 175.700 176.094 0.054 0.000 1.161 7 V CA 0.891 63.200 62.300 0.016 0.000 1.170 7 V CB 1.365 33.166 31.823 -0.036 0.000 0.917 7 V HN 0.573 8.800 8.190 0.061 0.000 0.478 8 E N -3.555 116.710 120.200 0.109 0.000 2.411 8 E HA 0.133 nan 4.350 nan 0.000 0.279 8 E C -2.632 174.035 176.600 0.113 0.000 1.132 8 E CA -1.283 55.184 56.400 0.113 0.000 0.876 8 E CB 1.789 31.517 29.700 0.047 0.000 1.335 8 E HN -0.676 7.765 8.360 0.135 0.000 0.436 9 K N 1.069 121.445 120.400 -0.040 0.000 2.349 9 K HA 0.055 nan 4.320 nan 0.000 0.289 9 K C -0.933 175.556 176.600 -0.184 0.000 1.064 9 K CA 0.026 56.105 56.287 -0.347 0.000 0.947 9 K CB 0.357 32.647 32.500 -0.351 0.000 1.007 9 K HN 0.181 8.430 8.250 -0.002 0.000 0.478 10 I N 6.796 127.264 120.570 -0.169 0.000 3.035 10 I HA 0.047 nan 4.170 nan 0.000 0.271 10 I C -0.543 175.515 176.117 -0.099 0.000 1.190 10 I CA -0.630 60.637 61.300 -0.056 0.000 1.472 10 I CB 1.308 39.341 38.000 0.055 0.000 1.116 10 I HN -0.033 8.028 8.210 -0.248 0.000 0.443 11 G N -2.634 106.063 108.800 -0.171 0.000 2.494 11 G HA2 0.069 nan 3.960 nan 0.000 0.308 11 G HA3 0.069 nan 3.960 nan 0.000 0.308 11 G C -2.386 172.384 174.900 -0.218 0.000 1.263 11 G CA 0.594 45.594 45.100 -0.167 0.000 0.840 11 G HN -0.676 7.466 8.290 -0.246 0.000 0.479 12 E N -0.459 119.610 120.200 -0.219 0.000 3.877 12 E HA 0.322 nan 4.350 nan 0.000 0.125 12 E C -0.310 176.143 176.600 -0.245 0.000 1.063 12 E CA -0.650 55.576 56.400 -0.289 0.000 0.802 12 E CB 3.050 32.465 29.700 -0.476 0.000 1.933 12 E HN 0.154 8.399 8.360 -0.191 0.000 0.413 13 G N -1.579 107.014 108.800 -0.346 0.000 2.428 13 G HA2 -0.143 nan 3.960 nan 0.000 0.681 13 G HA3 -0.143 nan 3.960 nan 0.000 0.681 13 G C -0.183 174.648 174.900 -0.115 0.000 1.340 13 G CA -0.674 44.320 45.100 -0.176 0.000 0.915 13 G HN -0.194 7.730 8.290 -0.611 0.000 0.645 14 T N 0.276 114.842 114.554 0.020 0.000 2.951 14 T HA -0.110 nan 4.350 nan 0.000 0.268 14 T C 1.578 176.357 174.700 0.131 0.000 1.073 14 T CA 3.242 65.400 62.100 0.098 0.000 1.134 14 T CB 0.061 68.995 68.868 0.110 0.000 0.884 14 T HN 0.514 8.773 8.240 0.033 0.000 0.479 15 Y N 1.118 121.391 120.300 -0.044 0.000 2.337 15 Y HA -0.148 nan 4.550 nan 0.000 0.293 15 Y C -0.866 174.981 175.900 -0.088 0.000 1.123 15 Y CA 0.640 58.697 58.100 -0.071 0.000 1.201 15 Y CB 0.189 38.625 38.460 -0.040 0.000 1.011 15 Y HN 0.141 8.502 8.280 0.193 0.035 0.545 16 G N -4.746 104.031 108.800 -0.038 0.000 2.494 16 G HA2 -0.003 nan 3.960 nan 0.000 0.308 16 G HA3 -0.003 nan 3.960 nan 0.000 0.308 16 G C -2.199 172.660 174.900 -0.068 0.000 1.263 16 G CA -0.286 44.747 45.100 -0.111 0.000 0.840 16 G HN -0.743 7.557 8.290 0.016 0.000 0.479 17 V N 1.498 121.401 119.914 -0.019 0.000 2.376 17 V HA 0.273 nan 4.120 nan 0.000 0.287 17 V C -0.445 175.667 176.094 0.029 0.000 1.015 17 V CA -0.848 61.439 62.300 -0.021 0.000 0.834 17 V CB 1.173 33.039 31.823 0.071 0.000 1.001 17 V HN -0.070 8.124 8.190 0.007 0.000 0.428 18 V N 6.996 126.866 119.914 -0.073 0.000 2.530 18 V HA 0.449 nan 4.120 nan 0.000 0.282 18 V C -0.672 175.351 176.094 -0.119 0.000 1.048 18 V CA -1.018 61.274 62.300 -0.014 0.000 0.997 18 V CB -0.793 31.009 31.823 -0.034 0.000 0.987 18 V HN 0.392 8.501 8.190 -0.134 0.000 0.477 19 Y N 6.263 126.569 120.300 0.011 0.000 2.545 19 Y HA 0.431 nan 4.550 nan 0.000 0.348 19 Y C -1.947 173.954 175.900 0.003 0.000 1.002 19 Y CA -1.494 56.604 58.100 -0.004 0.000 1.039 19 Y CB 5.100 43.541 38.460 -0.031 0.000 1.271 19 Y HN 0.814 9.236 8.280 0.236 0.000 0.467 20 K N 2.040 122.539 120.400 0.164 0.000 2.264 20 K HA 0.363 nan 4.320 nan 0.000 0.277 20 K C -2.090 174.512 176.600 0.003 0.000 1.067 20 K CA -1.223 55.080 56.287 0.026 0.000 0.900 20 K CB 1.242 33.697 32.500 -0.075 0.000 1.124 20 K HN 0.391 8.754 8.250 0.187 0.000 0.469 21 A N 5.284 128.095 122.820 -0.015 0.000 2.386 21 A HA 0.886 nan 4.320 nan 0.000 0.308 21 A C -2.510 175.098 177.584 0.041 0.000 1.128 21 A CA -2.341 49.707 52.037 0.018 0.000 0.789 21 A CB 3.931 22.946 19.000 0.025 0.000 1.325 21 A HN 0.683 8.824 8.150 -0.016 0.000 0.437 22 R N -1.867 118.684 120.500 0.086 0.000 2.534 22 R HA 0.532 nan 4.340 nan 0.000 0.301 22 R C -1.348 174.996 176.300 0.073 0.000 0.961 22 R CA -2.127 54.006 56.100 0.056 0.000 0.871 22 R CB 2.655 32.946 30.300 -0.014 0.000 1.170 22 R HN 0.286 8.610 8.270 0.090 0.000 0.446 23 N N 3.524 122.238 118.700 0.025 0.000 2.431 23 N HA -0.121 nan 4.740 nan 0.000 0.265 23 N C 0.777 176.155 175.510 -0.220 0.000 1.184 23 N CA 0.155 53.063 53.050 -0.238 0.000 0.943 23 N CB 0.633 39.030 38.487 -0.150 0.000 1.080 23 N HN 0.010 8.426 8.380 0.060 0.000 0.477 24 K N 6.634 126.860 120.400 -0.290 0.000 2.211 24 K HA -0.286 nan 4.320 nan 0.000 0.204 24 K C 0.849 177.358 176.600 -0.150 0.000 1.047 24 K CA 2.731 58.908 56.287 -0.183 0.000 0.935 24 K CB 0.061 32.452 32.500 -0.181 0.000 0.728 24 K HN 0.331 8.317 8.250 -0.441 0.000 0.452 25 L N -3.800 117.315 121.223 -0.180 0.000 2.262 25 L HA -0.020 nan 4.340 nan 0.000 0.197 25 L C 1.705 178.519 176.870 -0.093 0.000 1.073 25 L CA 1.878 56.643 54.840 -0.126 0.000 0.800 25 L CB 0.288 42.267 42.059 -0.133 0.000 0.987 25 L HN -0.210 8.078 8.230 -0.257 -0.212 0.470 26 T N -1.525 112.969 114.554 -0.099 0.000 2.701 26 T HA -0.139 nan 4.350 nan 0.000 0.263 26 T C 1.100 175.775 174.700 -0.041 0.000 1.040 26 T CA 2.202 64.269 62.100 -0.056 0.000 1.147 26 T CB 0.396 69.242 68.868 -0.038 0.000 0.865 26 T HN -0.358 8.091 8.240 -0.142 -0.294 0.426 27 G N 0.520 109.291 108.800 -0.048 0.000 2.284 27 G HA2 -0.341 nan 3.960 nan 0.000 0.216 27 G HA3 -0.341 nan 3.960 nan 0.000 0.216 27 G C -1.598 173.294 174.900 -0.013 0.000 1.009 27 G CA -0.263 44.817 45.100 -0.032 0.000 0.625 27 G HN -0.198 7.950 8.290 -0.069 0.100 0.501 28 E N 2.222 122.424 120.200 0.003 0.000 2.442 28 E HA -0.039 nan 4.350 nan 0.000 0.262 28 E C -0.247 176.369 176.600 0.028 0.000 1.004 28 E CA -0.420 55.995 56.400 0.025 0.000 0.928 28 E CB 0.648 30.375 29.700 0.044 0.000 0.937 28 E HN -0.345 7.920 8.360 -0.001 0.094 0.446 29 V N 2.686 122.600 119.914 0.001 0.000 2.498 29 V HA 0.629 nan 4.120 nan 0.000 0.279 29 V C -1.287 174.810 176.094 0.005 0.000 1.048 29 V CA -1.000 61.262 62.300 -0.064 0.000 0.967 29 V CB 0.034 31.702 31.823 -0.258 0.000 0.988 29 V HN -0.184 8.011 8.190 0.008 0.000 0.473 30 V N -0.632 119.302 119.914 0.032 0.000 3.181 30 V HA 0.924 nan 4.120 nan 0.000 0.314 30 V C -1.809 174.355 176.094 0.115 0.000 1.173 30 V CA -3.272 59.095 62.300 0.111 0.000 1.052 30 V CB 3.788 35.677 31.823 0.109 0.000 1.123 30 V HN 0.761 8.857 8.190 0.022 0.107 0.454 31 A N -1.109 121.827 122.820 0.195 0.000 2.431 31 A HA 0.685 nan 4.320 nan 0.000 0.318 31 A C -2.125 175.581 177.584 0.203 0.000 1.330 31 A CA -1.372 50.808 52.037 0.239 0.000 0.804 31 A CB 0.603 19.789 19.000 0.310 0.000 1.135 31 A HN 0.486 8.660 8.150 0.205 0.099 0.483 32 L N 4.416 125.674 121.223 0.059 0.000 2.331 32 L HA 0.291 nan 4.340 nan 0.000 0.278 32 L C -1.917 175.019 176.870 0.110 0.000 1.106 32 L CA -0.716 54.092 54.840 -0.054 0.000 0.824 32 L CB 2.385 44.268 42.059 -0.293 0.000 1.142 32 L HN -0.063 8.195 8.230 0.046 0.000 0.443 33 K N 5.912 126.390 120.400 0.129 0.000 2.394 33 K HA 0.392 nan 4.320 nan 0.000 0.260 33 K C -1.227 175.481 176.600 0.180 0.000 0.967 33 K CA -1.534 54.864 56.287 0.185 0.000 0.855 33 K CB 1.520 34.197 32.500 0.296 0.000 1.101 33 K HN 0.568 8.837 8.250 0.032 0.000 0.433 34 K N 7.893 128.418 120.400 0.208 0.000 2.316 34 K HA 0.206 nan 4.320 nan 0.000 0.289 34 K C -0.843 175.710 176.600 -0.077 0.000 1.070 34 K CA 0.352 56.763 56.287 0.207 0.000 0.928 34 K CB 0.635 33.296 32.500 0.268 0.000 1.039 34 K HN 0.100 8.477 8.250 0.211 0.000 0.480 35 I N 6.419 126.831 120.570 -0.263 0.000 2.437 35 I HA 0.232 nan 4.170 nan 0.000 0.279 35 I C -1.455 174.460 176.117 -0.336 0.000 1.028 35 I CA -1.585 59.479 61.300 -0.393 0.000 1.142 35 I CB 1.108 38.748 38.000 -0.600 0.000 1.266 35 I HN 0.615 8.617 8.210 -0.347 0.000 0.461 36 R N 5.794 126.157 120.500 -0.228 0.000 2.582 36 R HA 0.526 nan 4.340 nan 0.000 0.271 36 R C -1.055 175.159 176.300 -0.144 0.000 1.078 36 R CA -1.176 54.830 56.100 -0.156 0.000 1.127 36 R CB 0.241 30.494 30.300 -0.077 0.000 1.038 36 R HN 0.348 8.500 8.270 -0.195 0.000 0.500 37 L N -0.202 120.979 121.223 -0.069 0.000 2.334 37 L HA 0.278 nan 4.340 nan 0.000 0.272 37 L C -0.121 176.764 176.870 0.024 0.000 1.020 37 L CA -0.946 53.897 54.840 0.004 0.000 0.812 37 L CB 1.674 43.768 42.059 0.058 0.000 1.264 37 L HN 0.381 8.576 8.230 -0.060 0.000 0.439 38 D N 1.770 122.204 120.400 0.056 0.000 2.540 38 D HA 0.156 nan 4.640 nan 0.000 0.251 38 D C 0.472 176.804 176.300 0.053 0.000 1.159 38 D CA -0.857 53.170 54.000 0.046 0.000 0.974 38 D CB 0.173 41.001 40.800 0.047 0.000 0.996 38 D HN 0.120 8.761 8.370 0.096 -0.214 0.512 39 T N 4.343 118.925 114.554 0.046 0.000 3.098 39 T HA -0.135 nan 4.350 nan 0.000 0.266 39 T C 1.566 176.286 174.700 0.033 0.000 1.145 39 T CA 2.303 64.429 62.100 0.044 0.000 1.092 39 T CB -0.622 68.271 68.868 0.042 0.000 0.908 39 T HN 0.131 8.395 8.240 0.040 0.000 0.526 40 E N 1.215 121.432 120.200 0.029 0.000 2.046 40 E HA -0.078 nan 4.350 nan 0.000 0.190 40 E C 0.649 177.263 176.600 0.023 0.000 0.982 40 E CA 2.106 58.520 56.400 0.023 0.000 0.800 40 E CB 0.586 30.297 29.700 0.019 0.000 0.756 40 E HN -0.172 8.266 8.360 0.030 -0.060 0.449 41 T N -0.534 114.037 114.554 0.028 0.000 3.631 41 T HA 0.314 nan 4.350 nan 0.000 0.256 41 T C -2.051 172.672 174.700 0.038 0.000 1.187 41 T CA -0.909 61.208 62.100 0.028 0.000 1.667 41 T CB -0.379 68.502 68.868 0.022 0.000 0.804 41 T HN -0.574 7.826 8.240 0.032 -0.141 0.639 42 E N 3.007 123.233 120.200 0.043 0.000 2.392 42 E HA 0.076 nan 4.350 nan 0.000 0.259 42 E C 0.200 176.824 176.600 0.040 0.000 1.108 42 E CA -0.415 56.020 56.400 0.058 0.000 0.916 42 E CB 0.857 30.592 29.700 0.060 0.000 0.989 42 E HN -0.127 8.256 8.360 0.038 0.000 0.432 43 G N 1.308 110.133 108.800 0.042 0.000 2.741 43 G HA2 0.161 nan 3.960 nan 0.000 0.293 43 G HA3 0.161 nan 3.960 nan 0.000 0.293 43 G C -0.900 173.975 174.900 -0.042 0.000 1.457 43 G CA -0.253 44.853 45.100 0.010 0.000 1.098 43 G HN -0.148 8.186 8.290 0.072 0.000 0.536 44 V N -2.781 117.093 119.914 -0.067 0.000 5.637 44 V HA -0.229 nan 4.120 nan 0.000 0.246 44 V C -0.538 175.402 176.094 -0.255 0.000 0.678 44 V CA -1.082 61.145 62.300 -0.123 0.000 0.578 44 V CB -2.024 29.737 31.823 -0.103 0.000 0.235 44 V HN 0.443 8.608 8.190 -0.042 0.000 0.609 45 P HA 0.063 nan 4.420 nan 0.000 0.236 45 P C 1.119 178.240 177.300 -0.299 0.000 1.177 45 P CA 1.657 64.532 63.100 -0.375 0.000 0.773 45 P CB 0.200 31.800 31.700 -0.165 0.000 0.878 46 S N -1.652 113.939 115.700 -0.181 0.000 2.492 46 S HA 0.028 nan 4.470 nan 0.000 0.218 46 S C 1.322 175.850 174.600 -0.120 0.000 1.016 46 S CA 1.553 59.682 58.200 -0.117 0.000 0.916 46 S CB 0.155 63.319 63.200 -0.061 0.000 0.791 46 S HN -0.062 8.105 8.310 -0.153 0.052 0.513 47 T N 4.071 118.539 114.554 -0.144 0.000 2.942 47 T HA -0.109 nan 4.350 nan 0.000 0.265 47 T C 0.912 175.528 174.700 -0.139 0.000 1.062 47 T CA 3.174 65.204 62.100 -0.115 0.000 1.139 47 T CB -0.451 68.356 68.868 -0.101 0.000 0.883 47 T HN -0.286 7.745 8.240 -0.166 0.110 0.468 48 A N 1.375 124.046 122.820 -0.249 0.000 1.874 48 A HA -0.059 nan 4.320 nan 0.000 0.214 48 A C 1.169 178.668 177.584 -0.143 0.000 1.189 48 A CA 2.822 54.701 52.037 -0.263 0.000 0.615 48 A CB -0.675 17.906 19.000 -0.699 0.000 0.830 48 A HN -0.539 7.398 8.150 -0.327 0.017 0.443 49 I N -1.812 118.657 120.570 -0.167 0.000 2.300 49 I HA -0.536 nan 4.170 nan 0.000 0.252 49 I C 1.609 177.705 176.117 -0.034 0.000 1.119 49 I CA 3.106 64.359 61.300 -0.078 0.000 1.384 49 I CB 0.089 38.044 38.000 -0.076 0.000 1.062 49 I HN -0.682 7.382 8.210 -0.244 0.000 0.426 50 R N -2.525 117.949 120.500 -0.043 0.000 2.093 50 R HA -0.263 nan 4.340 nan 0.000 0.224 50 R C 1.928 178.221 176.300 -0.013 0.000 1.101 50 R CA 3.293 59.379 56.100 -0.024 0.000 0.979 50 R CB -0.346 29.937 30.300 -0.028 0.000 0.877 50 R HN -0.594 7.610 8.270 -0.067 0.026 0.441 51 E N -0.077 120.115 120.200 -0.013 0.000 2.268 51 E HA -0.216 nan 4.350 nan 0.000 0.195 51 E C 1.286 177.907 176.600 0.034 0.000 0.995 51 E CA 2.560 58.964 56.400 0.008 0.000 0.836 51 E CB -0.394 29.312 29.700 0.009 0.000 0.763 51 E HN -0.665 7.583 8.360 -0.031 0.092 0.491 52 I N -2.105 118.493 120.570 0.046 0.000 2.400 52 I HA -0.116 nan 4.170 nan 0.000 0.248 52 I C 2.278 178.415 176.117 0.033 0.000 1.109 52 I CA 1.876 63.220 61.300 0.074 0.000 1.425 52 I CB -0.156 37.903 38.000 0.098 0.000 1.094 52 I HN -0.119 7.965 8.210 0.028 0.143 0.425 53 S N 0.837 116.545 115.700 0.014 0.000 2.447 53 S HA -0.228 nan 4.470 nan 0.000 0.233 53 S C 2.009 176.605 174.600 -0.007 0.000 1.006 53 S CA 3.270 61.471 58.200 0.001 0.000 0.957 53 S CB -0.350 62.849 63.200 -0.000 0.000 0.773 53 S HN -0.553 7.764 8.310 0.012 0.000 0.507 54 L N -0.519 120.699 121.223 -0.009 0.000 2.376 54 L HA -0.134 nan 4.340 nan 0.000 0.219 54 L C 0.911 177.757 176.870 -0.040 0.000 1.133 54 L CA 1.542 56.367 54.840 -0.025 0.000 0.816 54 L CB -0.692 41.354 42.059 -0.022 0.000 0.933 54 L HN -0.485 7.707 8.230 -0.002 0.037 0.449 55 L N -3.372 117.834 121.223 -0.028 0.000 2.341 55 L HA -0.160 nan 4.340 nan 0.000 0.214 55 L C 1.617 178.469 176.870 -0.030 0.000 1.115 55 L CA 1.494 56.305 54.840 -0.049 0.000 0.820 55 L CB -0.108 41.944 42.059 -0.011 0.000 0.944 55 L HN -0.428 7.617 8.230 -0.007 0.181 0.452 56 K N -0.069 120.321 120.400 -0.015 0.000 2.211 56 K HA -0.270 nan 4.320 nan 0.000 0.203 56 K C 1.095 177.689 176.600 -0.010 0.000 1.050 56 K CA 2.646 58.928 56.287 -0.009 0.000 0.945 56 K CB -0.168 32.326 32.500 -0.010 0.000 0.732 56 K HN -0.648 7.439 8.250 -0.014 0.155 0.451 57 E N -3.405 116.782 120.200 -0.021 0.000 2.479 57 E HA 0.017 nan 4.350 nan 0.000 0.193 57 E C -0.588 176.000 176.600 -0.019 0.000 1.049 57 E CA -0.359 56.029 56.400 -0.021 0.000 0.870 57 E CB -0.067 29.613 29.700 -0.034 0.000 0.944 57 E HN -0.054 8.263 8.360 -0.029 0.025 0.492 58 L N 1.649 122.861 121.223 -0.019 0.000 2.536 58 L HA 0.068 nan 4.340 nan 0.000 0.242 58 L C -1.789 175.121 176.870 0.067 0.000 1.280 58 L CA -0.914 53.947 54.840 0.034 0.000 1.221 58 L CB -0.644 41.372 42.059 -0.072 0.000 1.449 58 L HN -0.817 7.187 8.230 -0.030 0.208 0.405 59 N N 3.731 122.463 118.700 0.052 0.000 2.434 59 N HA 0.150 nan 4.740 nan 0.000 0.272 59 N C -1.696 173.664 175.510 -0.250 0.000 1.040 59 N CA 0.158 53.179 53.050 -0.049 0.000 0.956 59 N CB 1.145 39.611 38.487 -0.035 0.000 1.108 59 N HN -0.631 7.754 8.380 0.087 0.047 0.481 60 H N 5.044 123.885 119.070 -0.381 0.000 3.085 60 H HA 0.283 nan 4.556 nan 0.000 0.356 60 H C -1.827 173.345 175.328 -0.260 0.000 1.178 60 H CA -1.303 54.419 56.048 -0.544 0.000 1.214 60 H CB 3.302 32.545 29.762 -0.865 0.000 1.881 60 H HN 0.278 8.493 8.280 -0.109 0.000 0.538 61 P HA -0.142 nan 4.420 nan 0.000 0.231 61 P C -0.980 176.245 177.300 -0.125 0.000 1.158 61 P CA 1.401 64.305 63.100 -0.326 0.000 0.763 61 P CB 0.291 31.759 31.700 -0.386 0.000 0.805 62 N N -4.475 114.271 118.700 0.077 0.000 2.291 62 N HA 0.195 nan 4.740 nan 0.000 0.244 62 N C -1.492 174.115 175.510 0.162 0.000 1.216 62 N CA -0.123 53.018 53.050 0.151 0.000 0.879 62 N CB 1.289 39.894 38.487 0.197 0.000 1.167 62 N HN -0.140 8.287 8.380 0.223 0.087 0.515 63 I N -0.727 119.932 120.570 0.149 0.000 2.468 63 I HA 0.253 nan 4.170 nan 0.000 0.285 63 I C -1.487 174.704 176.117 0.125 0.000 1.039 63 I CA -0.878 60.536 61.300 0.190 0.000 1.074 63 I CB 2.920 41.034 38.000 0.190 0.000 1.228 63 I HN -0.346 7.854 8.210 0.096 0.068 0.436 64 V N 8.860 128.848 119.914 0.123 0.000 2.584 64 V HA -0.285 nan 4.120 nan 0.000 0.303 64 V C -0.959 175.231 176.094 0.160 0.000 1.035 64 V CA 0.816 63.168 62.300 0.088 0.000 1.172 64 V CB 0.140 31.966 31.823 0.004 0.000 0.896 64 V HN 0.184 8.459 8.190 0.141 0.000 0.486 65 K N 8.474 128.960 120.400 0.143 0.000 2.412 65 K HA -0.094 nan 4.320 nan 0.000 0.281 65 K C -1.125 175.621 176.600 0.244 0.000 1.027 65 K CA -0.092 56.284 56.287 0.148 0.000 0.989 65 K CB 0.637 33.192 32.500 0.092 0.000 0.935 65 K HN -0.148 8.469 8.250 0.107 -0.302 0.475 66 L N 5.709 127.042 121.223 0.182 0.000 2.270 66 L HA 0.165 nan 4.340 nan 0.000 0.286 66 L C -0.385 176.480 176.870 -0.008 0.000 1.059 66 L CA -0.577 54.309 54.840 0.076 0.000 0.839 66 L CB 0.118 42.203 42.059 0.043 0.000 1.221 66 L HN 0.231 8.539 8.230 0.129 0.000 0.431 67 L N 6.304 127.511 121.223 -0.028 0.000 1.994 67 L HA -0.154 nan 4.340 nan 0.000 0.208 67 L C 0.096 176.949 176.870 -0.028 0.000 1.071 67 L CA 2.068 56.903 54.840 -0.008 0.000 0.745 67 L CB 0.500 42.571 42.059 0.020 0.000 0.892 67 L HN 0.458 8.667 8.230 -0.034 0.000 0.431 68 D N -5.017 115.339 120.400 -0.074 0.000 2.648 68 D HA 0.120 nan 4.640 nan 0.000 0.244 68 D C -2.490 173.758 176.300 -0.086 0.000 1.244 68 D CA -0.420 53.551 54.000 -0.048 0.000 0.772 68 D CB 3.694 44.498 40.800 0.007 0.000 1.379 68 D HN -0.788 7.501 8.370 -0.134 0.000 0.428 69 V N 1.076 120.966 119.914 -0.041 0.000 2.409 69 V HA 0.675 nan 4.120 nan 0.000 0.291 69 V C -0.603 175.512 176.094 0.036 0.000 1.020 69 V CA -1.145 61.139 62.300 -0.028 0.000 0.848 69 V CB 1.459 33.271 31.823 -0.018 0.000 0.990 69 V HN 0.045 8.226 8.190 -0.015 0.000 0.430 70 I N 4.071 124.685 120.570 0.073 0.000 2.411 70 I HA 0.530 nan 4.170 nan 0.000 0.284 70 I C -1.757 174.472 176.117 0.187 0.000 1.012 70 I CA -1.159 60.222 61.300 0.135 0.000 1.119 70 I CB 1.846 39.942 38.000 0.161 0.000 1.261 70 I HN 0.219 8.465 8.210 0.061 0.000 0.448 71 H N 8.595 127.688 119.070 0.037 0.000 2.690 71 H HA 0.299 nan 4.556 nan 0.000 0.289 71 H C -1.140 174.203 175.328 0.024 0.000 1.089 71 H CA -0.009 56.044 56.048 0.008 0.000 1.299 71 H CB 0.190 29.955 29.762 0.004 0.000 1.405 71 H HN 0.363 8.765 8.280 0.202 0.000 0.463 72 T N 5.937 120.533 114.554 0.069 0.000 3.111 72 T HA 0.147 nan 4.350 nan 0.000 0.236 72 T C -0.139 174.492 174.700 -0.115 0.000 0.984 72 T CA 1.087 63.166 62.100 -0.034 0.000 1.195 72 T CB 0.913 69.839 68.868 0.096 0.000 0.929 72 T HN 0.438 8.795 8.240 0.195 0.000 0.431 73 E N -0.182 120.009 120.200 -0.016 0.000 4.559 73 E HA 0.188 nan 4.350 nan 0.000 0.154 73 E C -0.738 175.914 176.600 0.087 0.000 1.183 73 E CA -0.411 55.989 56.400 -0.000 0.000 0.787 73 E CB 0.935 30.643 29.700 0.013 0.000 2.055 73 E HN -0.469 7.922 8.360 0.052 0.000 0.445 74 N N -0.178 118.552 118.700 0.049 0.000 2.550 74 N HA -0.138 nan 4.740 nan 0.000 0.186 74 N C -1.274 174.229 175.510 -0.013 0.000 1.110 74 N CA 1.446 54.520 53.050 0.041 0.000 0.912 74 N CB 0.638 39.138 38.487 0.022 0.000 0.968 74 N HN 0.041 8.441 8.380 0.032 0.000 0.448 75 K N -4.172 116.186 120.400 -0.070 0.000 2.267 75 K HA 0.497 nan 4.320 nan 0.000 0.246 75 K C -2.123 174.254 176.600 -0.372 0.000 0.954 75 K CA -2.191 53.917 56.287 -0.299 0.000 0.824 75 K CB 1.759 33.973 32.500 -0.476 0.000 1.167 75 K HN -0.751 7.402 8.250 -0.024 0.082 0.431 76 L N 1.970 122.881 121.223 -0.520 0.000 2.381 76 L HA 0.544 nan 4.340 nan 0.000 0.274 76 L C -2.522 174.036 176.870 -0.519 0.000 0.988 76 L CA -0.922 53.688 54.840 -0.383 0.000 0.824 76 L CB 3.333 45.258 42.059 -0.223 0.000 1.263 76 L HN 0.518 8.319 8.230 -0.537 0.107 0.410 77 Y N 4.107 124.369 120.300 -0.064 0.000 2.429 77 Y HA 0.545 nan 4.550 nan 0.000 0.342 77 Y C -1.027 174.766 175.900 -0.178 0.000 1.004 77 Y CA -1.823 56.201 58.100 -0.126 0.000 1.075 77 Y CB 3.209 41.588 38.460 -0.135 0.000 1.214 77 Y HN 0.055 8.288 8.280 -0.079 0.000 0.455 78 L N 0.956 122.130 121.223 -0.081 0.000 2.349 78 L HA 0.585 nan 4.340 nan 0.000 0.278 78 L C -1.142 175.413 176.870 -0.525 0.000 0.996 78 L CA -0.927 53.694 54.840 -0.366 0.000 0.825 78 L CB 1.752 43.514 42.059 -0.496 0.000 1.243 78 L HN 0.093 8.320 8.230 -0.005 0.000 0.412 79 V N 4.039 123.661 119.914 -0.486 0.000 2.348 79 V HA 0.359 nan 4.120 nan 0.000 0.270 79 V C -1.097 174.779 176.094 -0.365 0.000 1.037 79 V CA -0.328 61.756 62.300 -0.360 0.000 0.872 79 V CB -0.781 30.908 31.823 -0.224 0.000 1.002 79 V HN 0.623 8.574 8.190 -0.398 0.000 0.464 80 F N 6.159 126.110 119.950 0.002 0.000 2.541 80 F HA 0.587 nan 4.527 nan 0.000 0.331 80 F C -0.590 175.246 175.800 0.060 0.000 1.057 80 F CA -2.031 55.990 58.000 0.036 0.000 0.975 80 F CB 3.781 42.806 39.000 0.042 0.000 1.246 80 F HN 0.682 8.922 8.300 0.079 0.108 0.484 81 E N -0.194 120.183 120.200 0.294 0.000 2.371 81 E HA 0.143 nan 4.350 nan 0.000 0.257 81 E C -1.468 175.266 176.600 0.223 0.000 1.134 81 E CA -0.406 56.118 56.400 0.206 0.000 0.919 81 E CB 1.235 31.018 29.700 0.140 0.000 1.025 81 E HN 0.045 8.602 8.360 0.329 0.000 0.438 82 F N 1.508 121.481 119.950 0.039 0.000 2.495 82 F HA 0.200 nan 4.527 nan 0.000 0.327 82 F C -1.694 174.085 175.800 -0.036 0.000 1.103 82 F CA -0.337 57.654 58.000 -0.015 0.000 0.949 82 F CB 1.808 40.782 39.000 -0.043 0.000 1.142 82 F HN 0.087 8.558 8.300 0.284 0.000 0.457 83 L N 4.413 125.081 121.223 -0.926 0.000 2.341 83 L HA 0.322 nan 4.340 nan 0.000 0.267 83 L C 0.114 176.313 176.870 -1.118 0.000 1.009 83 L CA -0.867 53.568 54.840 -0.675 0.000 0.819 83 L CB 2.816 44.665 42.059 -0.349 0.000 1.323 83 L HN 0.215 7.837 8.230 -1.014 0.000 0.425 84 H N -0.471 118.282 119.070 -0.528 0.000 2.555 84 H HA 0.015 nan 4.556 nan 0.000 0.269 84 H C -0.973 174.235 175.328 -0.199 0.000 0.988 84 H CA 1.460 57.324 56.048 -0.307 0.000 1.178 84 H CB 0.572 30.310 29.762 -0.040 0.000 1.373 84 H HN 0.362 8.580 8.280 -0.103 0.000 0.588 85 Q N -1.962 117.742 119.800 -0.161 0.000 2.479 85 Q HA 0.143 nan 4.340 nan 0.000 0.276 85 Q C -2.717 173.201 176.000 -0.138 0.000 0.989 85 Q CA -0.768 54.977 55.803 -0.096 0.000 0.864 85 Q CB 3.566 32.294 28.738 -0.016 0.000 1.444 85 Q HN -0.804 7.279 8.270 -0.238 0.044 0.388 86 D N 1.289 121.633 120.400 -0.093 0.000 2.229 86 D HA 0.365 nan 4.640 nan 0.000 0.249 86 D C 0.247 176.521 176.300 -0.043 0.000 1.027 86 D CA -1.363 52.576 54.000 -0.102 0.000 0.923 86 D CB 1.117 41.861 40.800 -0.093 0.000 1.174 86 D HN 0.170 8.507 8.370 -0.055 0.000 0.443 87 L N -0.351 120.829 121.223 -0.071 0.000 2.353 87 L HA -0.277 nan 4.340 nan 0.000 0.220 87 L C 1.010 177.932 176.870 0.087 0.000 1.133 87 L CA 2.274 57.120 54.840 0.010 0.000 0.798 87 L CB 0.121 42.138 42.059 -0.071 0.000 0.922 87 L HN 0.436 8.592 8.230 -0.123 0.000 0.445 88 K N -0.527 119.896 120.400 0.038 0.000 2.007 88 K HA -0.362 nan 4.320 nan 0.000 0.206 88 K C 1.639 178.281 176.600 0.070 0.000 1.047 88 K CA 3.415 59.734 56.287 0.052 0.000 0.937 88 K CB -0.418 32.095 32.500 0.022 0.000 0.718 88 K HN -0.558 7.767 8.250 -0.004 -0.078 0.438 89 K N -0.743 119.696 120.400 0.066 0.000 2.103 89 K HA -0.326 nan 4.320 nan 0.000 0.207 89 K C 2.310 178.980 176.600 0.117 0.000 1.048 89 K CA 3.230 59.560 56.287 0.072 0.000 0.930 89 K CB -0.122 32.415 32.500 0.061 0.000 0.716 89 K HN -0.217 8.443 8.250 0.046 -0.383 0.444 90 F N -0.302 119.649 119.950 0.002 0.000 2.163 90 F HA -0.290 nan 4.527 nan 0.000 0.297 90 F C 0.798 176.624 175.800 0.042 0.000 1.094 90 F CA 2.968 60.981 58.000 0.023 0.000 1.290 90 F CB 0.557 39.579 39.000 0.037 0.000 1.017 90 F HN -0.669 7.768 8.300 0.255 0.016 0.483 91 M N -2.393 117.241 119.600 0.056 0.000 2.117 91 M HA -0.397 nan 4.480 nan 0.000 0.262 91 M C 2.585 178.843 176.300 -0.070 0.000 1.065 91 M CA 3.696 58.979 55.300 -0.029 0.000 1.114 91 M CB -0.069 32.574 32.600 0.071 0.000 1.361 91 M HN -0.457 7.837 8.290 0.180 0.104 0.408 92 D N 0.217 120.605 120.400 -0.021 0.000 2.117 92 D HA -0.170 nan 4.640 nan 0.000 0.197 92 D C 2.190 178.457 176.300 -0.055 0.000 0.987 92 D CA 3.159 57.148 54.000 -0.018 0.000 0.829 92 D CB -0.499 40.307 40.800 0.011 0.000 0.961 92 D HN 0.194 8.573 8.370 0.017 0.000 0.460 93 A N -3.281 119.488 122.820 -0.085 0.000 2.235 93 A HA 0.039 nan 4.320 nan 0.000 0.208 93 A C 0.489 177.965 177.584 -0.180 0.000 1.172 93 A CA 1.503 53.478 52.037 -0.104 0.000 0.786 93 A CB -0.534 18.420 19.000 -0.076 0.000 0.804 93 A HN -0.407 7.701 8.150 -0.071 0.000 0.479 94 S N -2.835 112.726 115.700 -0.231 0.000 2.701 94 S HA 0.207 nan 4.470 nan 0.000 0.242 94 S C -0.029 174.493 174.600 -0.129 0.000 1.025 94 S CA 0.619 58.673 58.200 -0.243 0.000 1.016 94 S CB 1.554 64.490 63.200 -0.441 0.000 0.977 94 S HN -0.427 7.530 8.310 -0.202 0.232 0.546 95 A N 2.311 125.078 122.820 -0.088 0.000 2.070 95 A HA -0.211 nan 4.320 nan 0.000 0.220 95 A C 1.357 178.916 177.584 -0.043 0.000 1.159 95 A CA 3.115 55.120 52.037 -0.052 0.000 0.656 95 A CB -0.742 18.239 19.000 -0.032 0.000 0.800 95 A HN -0.473 7.512 8.150 -0.088 0.112 0.453 96 L N -3.375 117.822 121.223 -0.044 0.000 2.095 96 L HA -0.259 nan 4.340 nan 0.000 0.204 96 L C 1.314 178.165 176.870 -0.031 0.000 1.080 96 L CA 2.911 57.732 54.840 -0.031 0.000 0.759 96 L CB -0.030 42.014 42.059 -0.024 0.000 0.914 96 L HN 0.172 8.332 8.230 -0.053 0.039 0.439 97 T N -9.096 105.435 114.554 -0.038 0.000 3.045 97 T HA 0.035 nan 4.350 nan 0.000 0.239 97 T C 0.654 175.333 174.700 -0.035 0.000 1.008 97 T CA 0.032 62.113 62.100 -0.032 0.000 1.143 97 T CB 1.100 69.953 68.868 -0.025 0.000 0.894 97 T HN -0.295 7.914 8.240 -0.051 0.000 0.451 98 G N 2.631 111.399 108.800 -0.053 0.000 2.911 98 G HA2 -0.256 nan 3.960 nan 0.000 0.686 98 G HA3 -0.256 nan 3.960 nan 0.000 0.686 98 G C -0.862 174.016 174.900 -0.036 0.000 1.136 98 G CA -0.557 44.517 45.100 -0.044 0.000 0.764 98 G HN -0.375 7.785 8.290 -0.074 0.086 0.626 99 I N 4.191 124.747 120.570 -0.024 0.000 2.587 99 I HA -0.127 nan 4.170 nan 0.000 0.284 99 I C -1.021 175.125 176.117 0.048 0.000 1.134 99 I CA -1.541 59.778 61.300 0.031 0.000 1.410 99 I CB 0.053 38.134 38.000 0.134 0.000 1.392 99 I HN 0.454 8.650 8.210 -0.023 0.000 0.545 100 P HA -0.046 nan 4.420 nan 0.000 0.266 100 P C 0.186 177.506 177.300 0.033 0.000 1.193 100 P CA -0.403 62.713 63.100 0.026 0.000 0.770 100 P CB 0.885 32.594 31.700 0.015 0.000 0.836 101 L N 2.873 124.118 121.223 0.036 0.000 2.042 101 L HA -0.250 nan 4.340 nan 0.000 0.210 101 L C -0.201 176.681 176.870 0.021 0.000 1.076 101 L CA 5.047 59.925 54.840 0.062 0.000 0.749 101 L CB -1.857 40.238 42.059 0.060 0.000 0.893 101 L HN 0.537 8.782 8.230 0.025 0.000 0.432 102 P HA -0.203 nan 4.420 nan 0.000 0.218 102 P C 1.402 178.649 177.300 -0.089 0.000 1.148 102 P CA 3.064 66.124 63.100 -0.066 0.000 0.822 102 P CB -0.437 31.226 31.700 -0.062 0.000 0.784 103 L N -2.633 118.528 121.223 -0.104 0.000 2.209 103 L HA -0.118 nan 4.340 nan 0.000 0.207 103 L C 1.468 178.167 176.870 -0.285 0.000 1.094 103 L CA 2.538 57.216 54.840 -0.270 0.000 0.790 103 L CB -0.035 41.889 42.059 -0.226 0.000 0.932 103 L HN -0.662 7.411 8.230 -0.057 0.123 0.447 104 I N -0.194 120.370 120.570 -0.010 0.000 2.315 104 I HA -0.628 nan 4.170 nan 0.000 0.248 104 I C 1.693 177.945 176.117 0.226 0.000 1.117 104 I CA 4.614 66.021 61.300 0.179 0.000 1.404 104 I CB -0.423 37.739 38.000 0.270 0.000 1.071 104 I HN 0.001 8.128 8.210 0.019 0.094 0.419 105 K N -0.409 120.087 120.400 0.160 0.000 2.103 105 K HA -0.353 nan 4.320 nan 0.000 0.204 105 K C 2.237 178.963 176.600 0.210 0.000 1.052 105 K CA 3.658 60.049 56.287 0.173 0.000 0.945 105 K CB -0.198 32.243 32.500 -0.099 0.000 0.722 105 K HN 0.308 8.598 8.250 0.089 0.013 0.443 106 S N -0.077 115.667 115.700 0.075 0.000 2.356 106 S HA -0.279 nan 4.470 nan 0.000 0.223 106 S C 2.174 176.927 174.600 0.255 0.000 1.032 106 S CA 3.506 61.766 58.200 0.100 0.000 1.005 106 S CB -0.164 63.005 63.200 -0.052 0.000 0.867 106 S HN -0.486 7.813 8.310 -0.018 0.000 0.449 107 Y N 0.421 120.792 120.300 0.118 0.000 2.145 107 Y HA -0.264 nan 4.550 nan 0.000 0.286 107 Y C 2.262 178.207 175.900 0.076 0.000 1.145 107 Y CA 1.316 59.464 58.100 0.081 0.000 1.148 107 Y CB -0.622 37.885 38.460 0.080 0.000 0.981 107 Y HN -0.405 7.920 8.280 0.076 0.000 0.507 108 L N -0.984 120.408 121.223 0.282 0.000 2.083 108 L HA -0.368 nan 4.340 nan 0.000 0.209 108 L C 1.578 178.524 176.870 0.126 0.000 1.083 108 L CA 3.048 57.977 54.840 0.150 0.000 0.752 108 L CB -0.434 41.642 42.059 0.028 0.000 0.899 108 L HN -0.183 8.235 8.230 0.313 0.000 0.433 109 F N -0.689 119.242 119.950 -0.031 0.000 2.134 109 F HA -0.578 nan 4.527 nan 0.000 0.299 109 F C 1.620 177.309 175.800 -0.186 0.000 1.097 109 F CA 3.592 61.382 58.000 -0.351 0.000 1.264 109 F CB 0.294 39.115 39.000 -0.299 0.000 1.001 109 F HN -0.386 8.142 8.300 0.404 0.014 0.479 110 Q N -1.171 118.624 119.800 -0.010 0.000 2.046 110 Q HA -0.381 nan 4.340 nan 0.000 0.200 110 Q C 2.282 178.230 176.000 -0.087 0.000 0.975 110 Q CA 3.189 58.955 55.803 -0.062 0.000 0.836 110 Q CB 0.054 28.828 28.738 0.059 0.000 0.896 110 Q HN -0.459 7.914 8.270 0.173 0.000 0.428 111 L N -0.228 120.963 121.223 -0.053 0.000 2.043 111 L HA -0.299 nan 4.340 nan 0.000 0.212 111 L C 2.335 179.132 176.870 -0.122 0.000 1.075 111 L CA 3.009 57.802 54.840 -0.077 0.000 0.752 111 L CB -0.901 41.119 42.059 -0.065 0.000 0.891 111 L HN 0.048 8.279 8.230 0.002 0.000 0.432 112 L N -3.383 117.746 121.223 -0.158 0.000 2.201 112 L HA -0.423 nan 4.340 nan 0.000 0.212 112 L C 2.453 179.177 176.870 -0.244 0.000 1.105 112 L CA 3.113 57.838 54.840 -0.193 0.000 0.775 112 L CB -0.535 41.398 42.059 -0.209 0.000 0.913 112 L HN -0.170 7.966 8.230 -0.147 0.006 0.440 113 Q N -0.820 118.803 119.800 -0.295 0.000 2.049 113 Q HA -0.262 nan 4.340 nan 0.000 0.198 113 Q C 2.681 178.546 176.000 -0.225 0.000 0.971 113 Q CA 3.391 59.045 55.803 -0.249 0.000 0.833 113 Q CB -0.255 28.340 28.738 -0.238 0.000 0.896 113 Q HN -0.698 7.243 8.270 -0.314 0.141 0.434 114 G N -0.357 108.319 108.800 -0.205 0.000 2.408 114 G HA2 -0.269 nan 3.960 nan 0.000 0.217 114 G HA3 -0.269 nan 3.960 nan 0.000 0.217 114 G C 0.976 175.758 174.900 -0.195 0.000 1.150 114 G CA 1.930 46.810 45.100 -0.366 0.000 0.776 114 G HN 0.248 8.472 8.290 -0.110 0.000 0.542 115 L N 1.088 122.201 121.223 -0.183 0.000 2.093 115 L HA -0.224 nan 4.340 nan 0.000 0.208 115 L C 1.875 178.462 176.870 -0.472 0.000 1.085 115 L CA 2.594 57.241 54.840 -0.322 0.000 0.755 115 L CB -0.392 41.480 42.059 -0.312 0.000 0.904 115 L HN -0.065 8.048 8.230 -0.174 0.013 0.435 116 A N -0.922 121.744 122.820 -0.257 0.000 1.902 116 A HA -0.314 nan 4.320 nan 0.000 0.217 116 A C 1.912 179.450 177.584 -0.077 0.000 1.181 116 A CA 2.915 54.872 52.037 -0.133 0.000 0.623 116 A CB -1.108 17.834 19.000 -0.097 0.000 0.818 116 A HN -0.292 7.536 8.150 -0.224 0.188 0.443 117 F N -0.095 119.703 119.950 -0.254 0.000 2.010 117 F HA -0.490 nan 4.527 nan 0.000 0.296 117 F C 1.764 177.549 175.800 -0.026 0.000 1.146 117 F CA 3.989 61.871 58.000 -0.196 0.000 1.181 117 F CB 0.411 39.132 39.000 -0.465 0.000 0.965 117 F HN -0.329 7.823 8.300 -0.093 0.092 0.480 118 C N -1.900 117.472 119.300 0.119 0.000 2.409 118 C HA -0.388 nan 4.460 nan 0.000 0.284 118 C C 2.197 177.285 174.990 0.163 0.000 1.354 118 C CA 2.150 61.250 59.018 0.138 0.000 1.787 118 C CB -2.182 25.706 27.740 0.246 0.000 1.900 118 C HN -0.023 8.371 8.230 0.275 0.000 0.520 119 H N 1.298 120.362 119.070 -0.010 0.000 2.395 119 H HA -0.149 nan 4.556 nan 0.000 0.299 119 H C 2.497 177.752 175.328 -0.120 0.000 1.070 119 H CA 1.544 57.582 56.048 -0.017 0.000 1.356 119 H CB -0.664 29.101 29.762 0.004 0.000 1.401 119 H HN -0.082 8.102 8.280 0.063 0.133 0.524 120 S N -0.866 114.747 115.700 -0.145 0.000 2.547 120 S HA -0.145 nan 4.470 nan 0.000 0.235 120 S C 0.566 174.867 174.600 -0.498 0.000 0.980 120 S CA 2.264 60.262 58.200 -0.337 0.000 0.941 120 S CB -0.342 62.583 63.200 -0.459 0.000 0.763 120 S HN -0.290 7.831 8.310 -0.163 0.091 0.532 121 H N -0.405 118.569 119.070 -0.159 0.000 2.528 121 H HA 0.223 nan 4.556 nan 0.000 0.282 121 H C -1.166 174.120 175.328 -0.070 0.000 1.097 121 H CA -0.491 55.466 56.048 -0.150 0.000 1.121 121 H CB 0.456 30.077 29.762 -0.235 0.000 1.590 121 H HN -0.764 7.192 8.280 -0.202 0.202 0.553 122 R N -2.506 118.010 120.500 0.026 0.000 3.525 122 R HA -0.399 nan 4.340 nan 0.000 0.276 122 R C -0.838 175.501 176.300 0.065 0.000 1.116 122 R CA 0.812 56.928 56.100 0.027 0.000 0.745 122 R CB -3.045 27.262 30.300 0.011 0.000 1.185 122 R HN -0.156 7.923 8.270 -0.021 0.179 0.454 123 V N -1.002 118.985 119.914 0.122 0.000 2.417 123 V HA 0.272 nan 4.120 nan 0.000 0.291 123 V C -1.240 175.038 176.094 0.306 0.000 1.024 123 V CA -1.024 61.375 62.300 0.165 0.000 0.861 123 V CB 1.989 33.877 31.823 0.109 0.000 0.985 123 V HN -0.263 7.993 8.190 0.140 0.019 0.436 124 L N 3.912 125.320 121.223 0.309 0.000 2.304 124 L HA 0.536 nan 4.340 nan 0.000 0.268 124 L C -0.435 176.732 176.870 0.496 0.000 1.010 124 L CA -1.106 53.973 54.840 0.398 0.000 0.813 124 L CB 2.234 44.459 42.059 0.276 0.000 1.315 124 L HN 0.060 8.432 8.230 0.236 0.000 0.445 125 H N 0.728 119.968 119.070 0.284 0.000 2.422 125 H HA 0.153 nan 4.556 nan 0.000 0.303 125 H C 0.591 175.955 175.328 0.060 0.000 1.033 125 H CA 1.377 57.439 56.048 0.023 0.000 1.335 125 H CB 2.587 32.132 29.762 -0.362 0.000 1.458 125 H HN 0.204 9.206 8.280 0.451 -0.452 0.556 126 R N -3.100 117.601 120.500 0.336 0.000 3.789 126 R HA -0.415 nan 4.340 nan 0.000 0.414 126 R C -1.257 175.152 176.300 0.181 0.000 0.593 126 R CA 2.348 58.600 56.100 0.254 0.000 1.562 126 R CB -1.081 29.386 30.300 0.279 0.000 2.091 126 R HN -0.016 8.726 8.270 0.324 -0.278 0.382 127 D N -1.992 118.584 120.400 0.293 0.000 2.963 127 D HA 0.140 nan 4.640 nan 0.000 0.361 127 D C -0.831 175.399 176.300 -0.118 0.000 1.317 127 D CA -1.732 52.350 54.000 0.137 0.000 0.832 127 D CB 0.442 41.338 40.800 0.160 0.000 1.135 127 D HN -0.095 8.583 8.370 0.691 0.107 0.476 128 L N 0.021 121.036 121.223 -0.348 0.000 2.499 128 L HA -0.139 nan 4.340 nan 0.000 0.273 128 L C -1.809 174.840 176.870 -0.370 0.000 1.195 128 L CA 0.971 55.485 54.840 -0.543 0.000 0.882 128 L CB -0.177 41.650 42.059 -0.387 0.000 1.133 128 L HN -0.082 8.031 8.230 -0.194 0.000 0.483 129 K N 0.786 120.920 120.400 -0.442 0.000 2.610 129 K HA 0.295 nan 4.320 nan 0.000 0.278 129 K C -1.749 174.612 176.600 -0.399 0.000 0.964 129 K CA -1.737 54.216 56.287 -0.558 0.000 0.859 129 K CB 0.738 33.081 32.500 -0.261 0.000 1.434 129 K HN -0.342 7.644 8.250 -0.440 0.000 0.410 130 P HA -0.249 nan 4.420 nan 0.000 0.217 130 P C 0.596 177.815 177.300 -0.136 0.000 1.148 130 P CA 2.409 65.393 63.100 -0.193 0.000 0.828 130 P CB -0.069 31.578 31.700 -0.087 0.000 0.783 131 Q N -3.710 116.017 119.800 -0.121 0.000 2.435 131 Q HA -0.141 nan 4.340 nan 0.000 0.207 131 Q C 0.677 176.603 176.000 -0.124 0.000 0.956 131 Q CA 2.211 57.953 55.803 -0.100 0.000 0.917 131 Q CB -1.191 27.499 28.738 -0.079 0.000 0.997 131 Q HN 0.431 8.590 8.270 -0.129 0.034 0.497 132 N N -0.641 117.971 118.700 -0.146 0.000 2.280 132 N HA 0.118 nan 4.740 nan 0.000 0.192 132 N C -2.199 173.216 175.510 -0.159 0.000 1.109 132 N CA 0.364 53.332 53.050 -0.136 0.000 0.855 132 N CB 1.179 39.599 38.487 -0.112 0.000 0.974 132 N HN -0.120 7.978 8.380 -0.170 0.180 0.482 133 L N -0.410 120.705 121.223 -0.182 0.000 2.287 133 L HA 0.443 nan 4.340 nan 0.000 0.287 133 L C -2.022 174.724 176.870 -0.207 0.000 1.022 133 L CA -0.698 54.023 54.840 -0.198 0.000 0.814 133 L CB 0.992 42.918 42.059 -0.222 0.000 1.217 133 L HN -0.767 7.173 8.230 -0.176 0.185 0.420 134 L N 2.515 123.613 121.223 -0.209 0.000 2.307 134 L HA 0.793 nan 4.340 nan 0.000 0.284 134 L C -0.947 175.774 176.870 -0.249 0.000 1.023 134 L CA -1.183 53.522 54.840 -0.225 0.000 0.810 134 L CB 0.697 42.625 42.059 -0.218 0.000 1.231 134 L HN 0.616 8.734 8.230 -0.186 0.000 0.423 135 I N -1.780 118.629 120.570 -0.269 0.000 2.693 135 I HA 0.807 nan 4.170 nan 0.000 0.303 135 I C -2.228 173.778 176.117 -0.186 0.000 1.025 135 I CA -2.458 58.678 61.300 -0.274 0.000 1.086 135 I CB 2.576 40.330 38.000 -0.410 0.000 1.268 135 I HN 0.909 8.967 8.210 -0.254 0.000 0.440 136 N N 1.539 120.165 118.700 -0.124 0.000 2.545 136 N HA 0.331 nan 4.740 nan 0.000 0.289 136 N C 1.693 177.173 175.510 -0.051 0.000 1.279 136 N CA -1.123 51.887 53.050 -0.066 0.000 0.824 136 N CB 2.174 40.641 38.487 -0.034 0.000 1.395 136 N HN -0.172 8.143 8.380 -0.109 0.000 0.526 137 T N -5.891 108.645 114.554 -0.029 0.000 2.915 137 T HA -0.112 nan 4.350 nan 0.000 0.269 137 T C 0.742 175.439 174.700 -0.005 0.000 1.071 137 T CA 2.651 64.738 62.100 -0.022 0.000 1.132 137 T CB -0.494 68.359 68.868 -0.025 0.000 0.878 137 T HN 0.279 8.508 8.240 -0.017 0.000 0.479 138 E N -0.248 119.951 120.200 -0.002 0.000 2.511 138 E HA -0.062 nan 4.350 nan 0.000 0.196 138 E C -0.166 176.444 176.600 0.015 0.000 1.066 138 E CA -0.307 56.097 56.400 0.006 0.000 0.871 138 E CB -0.307 29.396 29.700 0.006 0.000 0.863 138 E HN -0.074 8.341 8.360 -0.005 -0.058 0.520 139 G N -3.725 105.090 108.800 0.024 0.000 2.132 139 G HA2 -0.336 nan 3.960 nan 0.000 0.234 139 G HA3 -0.336 nan 3.960 nan 0.000 0.234 139 G C -0.741 174.239 174.900 0.133 0.000 0.989 139 G CA 0.035 45.172 45.100 0.061 0.000 0.676 139 G HN -0.648 7.618 8.290 0.010 0.031 0.522 140 A N -0.222 122.648 122.820 0.084 0.000 2.281 140 A HA 0.673 nan 4.320 nan 0.000 0.329 140 A C -2.427 175.151 177.584 -0.009 0.000 1.122 140 A CA -1.609 50.466 52.037 0.064 0.000 0.850 140 A CB 2.717 21.722 19.000 0.007 0.000 1.207 140 A HN -0.011 8.499 8.150 0.037 -0.338 0.495 141 I N -2.395 118.139 120.570 -0.060 0.000 2.656 141 I HA 0.512 nan 4.170 nan 0.000 0.292 141 I C -2.151 173.891 176.117 -0.127 0.000 1.144 141 I CA -1.186 59.984 61.300 -0.216 0.000 1.038 141 I CB 3.439 41.151 38.000 -0.480 0.000 1.244 141 I HN -0.359 8.061 8.210 -0.003 -0.212 0.420 142 K N 5.777 126.096 120.400 -0.135 0.000 2.443 142 K HA 0.510 nan 4.320 nan 0.000 0.251 142 K C -1.514 175.045 176.600 -0.070 0.000 0.972 142 K CA -2.515 53.734 56.287 -0.063 0.000 0.833 142 K CB 4.057 36.533 32.500 -0.038 0.000 1.317 142 K HN 0.709 8.740 8.250 -0.184 0.109 0.441 143 L N 0.224 121.451 121.223 0.006 0.000 2.292 143 L HA 0.689 nan 4.340 nan 0.000 0.284 143 L C -1.394 175.508 176.870 0.052 0.000 1.065 143 L CA -0.558 54.278 54.840 -0.007 0.000 0.806 143 L CB 0.663 42.745 42.059 0.037 0.000 1.175 143 L HN 0.492 8.651 8.230 0.069 0.113 0.431 144 A N 2.881 125.687 122.820 -0.023 0.000 2.401 144 A HA 0.245 nan 4.320 nan 0.000 0.310 144 A C -2.266 175.260 177.584 -0.098 0.000 1.075 144 A CA -1.076 50.917 52.037 -0.073 0.000 0.746 144 A CB 2.437 21.323 19.000 -0.189 0.000 1.277 144 A HN 0.236 8.360 8.150 -0.043 0.000 0.425 145 D N -0.853 119.450 120.400 -0.162 0.000 2.990 145 D HA -0.323 nan 4.640 nan 0.000 0.245 145 D C -1.620 174.522 176.300 -0.264 0.000 1.120 145 D CA 0.807 54.738 54.000 -0.113 0.000 0.838 145 D CB -0.450 40.286 40.800 -0.106 0.000 1.000 145 D HN 0.131 8.381 8.370 -0.199 0.000 0.420 146 F N -0.508 119.241 119.950 -0.335 0.000 2.533 146 F HA -0.112 nan 4.527 nan 0.000 0.378 146 F C 0.492 176.150 175.800 -0.238 0.000 1.070 146 F CA 0.313 58.014 58.000 -0.498 0.000 1.172 146 F CB 0.291 39.177 39.000 -0.189 0.000 1.085 146 F HN -0.415 8.156 8.300 0.452 0.000 0.552 147 G N 4.148 112.852 108.800 -0.159 0.000 2.544 147 G HA2 -0.076 nan 3.960 nan 0.000 0.242 147 G HA3 -0.076 nan 3.960 nan 0.000 0.242 147 G C -1.379 173.509 174.900 -0.019 0.000 1.247 147 G CA -0.523 44.520 45.100 -0.095 0.000 0.840 147 G HN -0.232 7.835 8.290 -0.372 0.000 0.578 148 L N -0.040 121.124 121.223 -0.097 0.000 2.454 148 L HA 0.091 nan 4.340 nan 0.000 0.256 148 L C 0.433 177.313 176.870 0.015 0.000 1.136 148 L CA -1.123 53.709 54.840 -0.012 0.000 0.804 148 L CB 0.894 42.946 42.059 -0.011 0.000 1.181 148 L HN -0.292 7.778 8.230 -0.267 0.000 0.469 149 A N -0.805 122.030 122.820 0.024 0.000 2.070 149 A HA -0.219 nan 4.320 nan 0.000 0.220 149 A C -0.323 177.266 177.584 0.009 0.000 1.159 149 A CA 1.915 53.958 52.037 0.009 0.000 0.656 149 A CB 0.387 19.384 19.000 -0.006 0.000 0.800 149 A HN -0.060 8.348 8.150 0.026 -0.242 0.453 150 R N -2.592 117.918 120.500 0.018 0.000 2.585 150 R HA 0.098 nan 4.340 nan 0.000 0.288 150 R C -1.505 174.833 176.300 0.065 0.000 1.194 150 R CA -0.608 55.512 56.100 0.033 0.000 1.006 150 R CB 1.865 32.183 30.300 0.031 0.000 1.229 150 R HN -0.424 7.820 8.270 0.018 0.037 0.412 151 A N 5.819 128.656 122.820 0.028 0.000 2.346 151 A HA 0.160 nan 4.320 nan 0.000 0.255 151 A C -1.526 176.207 177.584 0.248 0.000 1.113 151 A CA 0.258 52.303 52.037 0.014 0.000 0.798 151 A CB 0.529 19.447 19.000 -0.137 0.000 1.073 151 A HN 0.423 8.578 8.150 0.007 0.000 0.502 152 F N -4.758 115.238 119.950 0.077 0.000 2.985 152 F HA 0.467 nan 4.527 nan 0.000 0.322 152 F C -1.024 174.850 175.800 0.123 0.000 1.187 152 F CA -1.103 56.949 58.000 0.087 0.000 0.910 152 F CB 1.347 40.385 39.000 0.063 0.000 1.411 152 F HN -0.065 8.247 8.300 0.019 0.000 0.492 153 G N -0.068 108.771 108.800 0.066 0.000 2.662 153 G HA2 -0.369 nan 3.960 nan 0.000 0.236 153 G HA3 -0.369 nan 3.960 nan 0.000 0.236 153 G C -2.144 172.748 174.900 -0.013 0.000 1.212 153 G CA -0.159 44.901 45.100 -0.068 0.000 0.968 153 G HN -0.314 8.192 8.290 0.360 0.000 0.576 154 V N 2.253 122.138 119.914 -0.050 0.000 2.668 154 V HA 0.330 nan 4.120 nan 0.000 0.304 154 V C -2.926 173.161 176.094 -0.012 0.000 1.071 154 V CA -2.709 59.581 62.300 -0.017 0.000 0.894 154 V CB 2.784 34.601 31.823 -0.010 0.000 1.008 154 V HN 0.032 8.162 8.190 -0.101 0.000 0.425 155 P HA 0.044 nan 4.420 nan 0.000 0.270 155 P C -1.389 175.937 177.300 0.043 0.000 1.223 155 P CA -0.228 62.887 63.100 0.026 0.000 0.785 155 P CB 0.667 32.369 31.700 0.003 0.000 0.923 156 V N -0.220 119.754 119.914 0.100 0.000 2.488 156 V HA 0.029 nan 4.120 nan 0.000 0.277 156 V C 0.676 176.858 176.094 0.146 0.000 1.046 156 V CA -0.101 62.279 62.300 0.133 0.000 0.986 156 V CB -0.322 31.628 31.823 0.212 0.000 0.989 156 V HN 0.323 8.591 8.190 0.131 0.000 0.475 157 R N 4.121 124.688 120.500 0.112 0.000 2.254 157 R HA 0.073 nan 4.340 nan 0.000 0.195 157 R C 0.174 176.543 176.300 0.115 0.000 0.957 157 R CA 1.932 58.106 56.100 0.123 0.000 1.024 157 R CB -0.210 30.137 30.300 0.077 0.000 0.952 157 R HN 0.376 8.700 8.270 0.090 0.000 0.484 158 T N 1.766 116.387 114.554 0.110 0.000 2.901 158 T HA -0.084 nan 4.350 nan 0.000 0.252 158 T C 0.188 174.949 174.700 0.101 0.000 1.035 158 T CA 2.199 64.353 62.100 0.092 0.000 1.142 158 T CB -0.600 68.322 68.868 0.091 0.000 0.869 158 T HN -0.071 8.242 8.240 0.121 0.000 0.442 159 Y N 1.964 122.280 120.300 0.026 0.000 2.569 159 Y HA -0.096 nan 4.550 nan 0.000 0.293 159 Y C -0.914 174.992 175.900 0.009 0.000 1.144 159 Y CA 0.963 59.069 58.100 0.010 0.000 1.321 159 Y CB -0.298 38.166 38.460 0.007 0.000 0.982 159 Y HN -0.352 8.083 8.280 0.257 0.000 0.558 160 T N -4.236 110.213 114.554 -0.175 0.000 3.584 160 T HA -0.254 nan 4.350 nan 0.000 0.404 160 T C -1.078 173.536 174.700 -0.143 0.000 0.764 160 T CA -0.116 61.840 62.100 -0.239 0.000 2.148 160 T CB -2.066 66.582 68.868 -0.367 0.000 1.748 160 T HN -0.263 7.922 8.240 0.026 0.070 0.796 161 H N 1.401 120.418 119.070 -0.089 0.000 1.461 161 H HA -0.353 nan 4.556 nan 0.000 0.092 161 H C 0.106 175.453 175.328 0.032 0.000 1.699 161 H CA 0.332 56.363 56.048 -0.029 0.000 1.897 161 H CB -0.414 29.322 29.762 -0.045 0.000 2.252 161 H HN -0.140 8.393 8.280 0.422 0.000 0.960 162 E N -2.546 117.752 120.200 0.162 0.000 2.024 162 E HA -0.095 nan 4.350 nan 0.000 0.190 162 E C 0.046 176.725 176.600 0.131 0.000 0.974 162 E CA 1.498 57.979 56.400 0.134 0.000 0.810 162 E CB 0.613 30.358 29.700 0.075 0.000 0.775 162 E HN 0.137 8.580 8.360 0.138 0.000 0.453 163 V N -2.464 117.506 119.914 0.094 0.000 2.446 163 V HA 0.163 nan 4.120 nan 0.000 0.276 163 V C -0.354 175.764 176.094 0.041 0.000 1.030 163 V CA 0.361 62.701 62.300 0.067 0.000 1.033 163 V CB -1.297 30.554 31.823 0.046 0.000 0.993 163 V HN -0.270 7.974 8.190 0.091 0.000 0.477 164 V N 5.730 125.670 119.914 0.043 0.000 4.791 164 V HA 0.239 nan 4.120 nan 0.000 0.158 164 V C 0.330 176.397 176.094 -0.044 0.000 1.013 164 V CA 0.377 62.670 62.300 -0.011 0.000 1.393 164 V CB 0.866 32.702 31.823 0.022 0.000 2.056 164 V HN 0.116 8.348 8.190 0.070 0.000 0.477 165 T N 3.072 117.586 114.554 -0.067 0.000 2.737 165 T HA 0.202 nan 4.350 nan 0.000 0.296 165 T C -0.441 174.229 174.700 -0.050 0.000 0.922 165 T CA 0.424 62.405 62.100 -0.198 0.000 1.079 165 T CB -0.721 67.924 68.868 -0.370 0.000 0.892 165 T HN 0.120 8.357 8.240 -0.005 0.000 0.514 166 L N 2.098 123.334 121.223 0.022 0.000 3.218 166 L HA 0.646 nan 4.340 nan 0.000 0.279 166 L C 1.069 178.080 176.870 0.235 0.000 1.287 166 L CA -1.242 53.670 54.840 0.121 0.000 1.024 166 L CB -0.592 41.514 42.059 0.079 0.000 1.409 166 L HN 0.181 8.421 8.230 0.017 0.000 0.580 167 W N 1.244 122.477 121.300 -0.112 0.000 2.402 167 W HA -0.240 nan 4.660 nan 0.000 0.286 167 W C 0.247 176.560 176.519 -0.342 0.000 1.221 167 W CA 2.667 59.820 57.345 -0.321 0.000 1.257 167 W CB -0.275 28.798 29.460 -0.645 0.000 1.120 167 W HN -0.771 7.435 8.180 0.159 0.070 0.551 168 Y N -8.194 112.328 120.300 0.370 0.000 2.658 168 Y HA 0.132 nan 4.550 nan 0.000 0.276 168 Y C -1.314 174.770 175.900 0.307 0.000 1.167 168 Y CA -1.522 56.781 58.100 0.338 0.000 1.230 168 Y CB -1.012 37.584 38.460 0.225 0.000 1.144 168 Y HN -0.590 7.865 8.280 0.292 0.000 0.529 169 R N 1.239 121.909 120.500 0.283 0.000 2.340 169 R HA -0.004 nan 4.340 nan 0.000 0.300 169 R C -0.990 175.231 176.300 -0.131 0.000 1.069 169 R CA -0.415 55.736 56.100 0.085 0.000 0.984 169 R CB 0.942 31.255 30.300 0.022 0.000 1.003 169 R HN -0.967 7.373 8.270 0.248 0.079 0.459 170 A N 6.686 129.310 122.820 -0.326 0.000 2.483 170 A HA 0.109 nan 4.320 nan 0.000 0.238 170 A C -0.596 176.602 177.584 -0.644 0.000 1.070 170 A CA -1.697 49.828 52.037 -0.853 0.000 0.770 170 A CB -0.620 18.110 19.000 -0.450 0.000 1.008 170 A HN 0.507 8.552 8.150 -0.176 0.000 0.497 171 P HA -0.247 nan 4.420 nan 0.000 0.218 171 P C 0.774 178.137 177.300 0.105 0.000 1.148 171 P CA 2.278 65.248 63.100 -0.218 0.000 0.822 171 P CB -0.042 31.653 31.700 -0.007 0.000 0.784 172 E N -1.479 118.804 120.200 0.139 0.000 2.150 172 E HA -0.236 nan 4.350 nan 0.000 0.193 172 E C 1.833 178.499 176.600 0.110 0.000 0.985 172 E CA 2.788 59.369 56.400 0.301 0.000 0.814 172 E CB -1.815 28.089 29.700 0.341 0.000 0.752 172 E HN 0.460 8.753 8.360 -0.070 0.024 0.466 173 I N -0.244 120.289 120.570 -0.061 0.000 2.353 173 I HA -0.314 nan 4.170 nan 0.000 0.248 173 I C 2.844 178.935 176.117 -0.042 0.000 1.119 173 I CA 2.875 64.102 61.300 -0.122 0.000 1.417 173 I CB -0.200 37.603 38.000 -0.329 0.000 1.078 173 I HN -0.690 7.421 8.210 -0.142 0.014 0.421 174 L N -0.689 120.506 121.223 -0.047 0.000 2.109 174 L HA -0.286 nan 4.340 nan 0.000 0.207 174 L C 1.475 178.367 176.870 0.038 0.000 1.086 174 L CA 3.067 57.890 54.840 -0.029 0.000 0.760 174 L CB 0.063 42.076 42.059 -0.078 0.000 0.910 174 L HN -0.613 7.464 8.230 -0.079 0.106 0.437 175 L N -4.851 116.427 121.223 0.092 0.000 2.599 175 L HA 0.014 nan 4.340 nan 0.000 0.230 175 L C -0.177 176.756 176.870 0.105 0.000 1.141 175 L CA -0.059 54.864 54.840 0.138 0.000 0.877 175 L CB -0.001 42.143 42.059 0.142 0.000 1.009 175 L HN 0.063 8.258 8.230 0.098 0.094 0.447 176 G N -3.631 105.218 108.800 0.082 0.000 2.134 176 G HA2 -0.393 nan 3.960 nan 0.000 0.209 176 G HA3 -0.393 nan 3.960 nan 0.000 0.209 176 G C -1.474 173.474 174.900 0.081 0.000 0.993 176 G CA -0.278 44.864 45.100 0.070 0.000 0.669 176 G HN -0.696 7.444 8.290 0.071 0.192 0.519 177 C N 1.681 121.056 119.300 0.126 0.000 2.624 177 C HA 0.019 nan 4.460 nan 0.000 0.397 177 C C 1.000 176.095 174.990 0.176 0.000 1.331 177 C CA 0.130 59.248 59.018 0.166 0.000 1.716 177 C CB -0.629 27.260 27.740 0.249 0.000 2.452 177 C HN 0.100 8.408 8.230 0.130 0.000 0.586 178 K N 6.429 126.804 120.400 -0.041 0.000 2.365 178 K HA -0.035 nan 4.320 nan 0.000 0.197 178 K C 0.230 176.442 176.600 -0.646 0.000 1.042 178 K CA 1.305 57.391 56.287 -0.336 0.000 0.987 178 K CB 0.120 32.282 32.500 -0.564 0.000 0.779 178 K HN 0.463 8.691 8.250 -0.036 0.000 0.484 179 Y N 0.549 120.845 120.300 -0.006 0.000 2.635 179 Y HA 0.139 nan 4.550 nan 0.000 0.373 179 Y C -1.035 174.848 175.900 -0.028 0.000 1.000 179 Y CA -1.531 56.511 58.100 -0.097 0.000 1.219 179 Y CB -0.522 37.917 38.460 -0.034 0.000 1.294 179 Y HN -0.453 7.777 8.280 -0.025 0.036 0.612 180 Y N -1.888 118.485 120.300 0.122 0.000 2.301 180 Y HA 0.131 nan 4.550 nan 0.000 0.328 180 Y C -0.099 175.857 175.900 0.093 0.000 1.242 180 Y CA -0.839 57.326 58.100 0.109 0.000 1.323 180 Y CB 0.590 39.099 38.460 0.082 0.000 1.266 180 Y HN -0.472 7.452 8.280 -0.593 0.000 0.527 181 S N 1.098 116.955 115.700 0.262 0.000 2.677 181 S HA 0.090 nan 4.470 nan 0.000 0.290 181 S C 0.977 175.641 174.600 0.106 0.000 1.124 181 S CA -1.098 57.182 58.200 0.132 0.000 1.017 181 S CB 1.508 64.758 63.200 0.083 0.000 1.215 181 S HN -0.192 8.289 8.310 0.284 0.000 0.524 182 T N -3.864 110.652 114.554 -0.063 0.000 3.025 182 T HA -0.110 nan 4.350 nan 0.000 0.270 182 T C 1.360 176.063 174.700 0.005 0.000 1.126 182 T CA 2.318 64.249 62.100 -0.280 0.000 1.105 182 T CB -0.735 67.680 68.868 -0.754 0.000 0.884 182 T HN 0.190 8.378 8.240 -0.085 0.000 0.522 183 A N 0.403 123.273 122.820 0.083 0.000 2.015 183 A HA -0.135 nan 4.320 nan 0.000 0.219 183 A C 2.001 179.699 177.584 0.191 0.000 1.163 183 A CA 2.516 54.640 52.037 0.145 0.000 0.646 183 A CB -0.551 18.524 19.000 0.125 0.000 0.806 183 A HN -0.474 7.653 8.150 0.070 0.066 0.448 184 V N -5.593 114.421 119.914 0.168 0.000 2.407 184 V HA -0.394 nan 4.120 nan 0.000 0.248 184 V C 1.134 177.347 176.094 0.198 0.000 1.055 184 V CA 3.452 65.831 62.300 0.132 0.000 1.049 184 V CB -1.032 30.794 31.823 0.005 0.000 0.662 184 V HN -0.324 7.936 8.190 0.169 0.032 0.455 185 D N 0.895 121.427 120.400 0.220 0.000 2.183 185 D HA -0.139 nan 4.640 nan 0.000 0.203 185 D C 2.204 178.617 176.300 0.188 0.000 0.969 185 D CA 2.750 56.872 54.000 0.203 0.000 0.842 185 D CB -0.629 40.348 40.800 0.295 0.000 0.957 185 D HN -0.628 7.866 8.370 0.231 0.014 0.484 186 I N -0.351 120.357 120.570 0.229 0.000 2.252 186 I HA -0.316 nan 4.170 nan 0.000 0.245 186 I C 1.816 178.047 176.117 0.190 0.000 1.102 186 I CA 2.509 63.916 61.300 0.179 0.000 1.385 186 I CB -0.830 37.275 38.000 0.174 0.000 1.064 186 I HN -0.862 7.412 8.210 0.258 0.091 0.414 187 W N 1.029 122.376 121.300 0.079 0.000 2.354 187 W HA -0.460 nan 4.660 nan 0.000 0.315 187 W C 1.687 178.277 176.519 0.119 0.000 1.206 187 W CA 3.876 61.275 57.345 0.089 0.000 1.290 187 W CB -0.118 29.388 29.460 0.077 0.000 1.152 187 W HN -0.128 8.291 8.180 0.398 0.000 0.489 188 S N -0.480 115.484 115.700 0.439 0.000 2.365 188 S HA -0.447 nan 4.470 nan 0.000 0.225 188 S C 2.358 177.040 174.600 0.137 0.000 1.039 188 S CA 3.953 62.350 58.200 0.329 0.000 1.033 188 S CB -0.339 62.979 63.200 0.196 0.000 0.887 188 S HN -0.521 8.065 8.310 0.459 0.000 0.447 189 L N 1.264 122.529 121.223 0.070 0.000 2.093 189 L HA -0.172 nan 4.340 nan 0.000 0.208 189 L C 1.644 178.550 176.870 0.061 0.000 1.085 189 L CA 2.212 57.065 54.840 0.021 0.000 0.755 189 L CB -0.447 41.613 42.059 0.002 0.000 0.904 189 L HN -0.067 8.222 8.230 0.098 0.000 0.435 190 G N -1.606 107.212 108.800 0.031 0.000 2.422 190 G HA2 -0.358 nan 3.960 nan 0.000 0.218 190 G HA3 -0.358 nan 3.960 nan 0.000 0.218 190 G C 0.881 175.765 174.900 -0.028 0.000 1.146 190 G CA 2.378 47.483 45.100 0.009 0.000 0.769 190 G HN 0.227 8.414 8.290 0.023 0.117 0.547 191 C N 1.824 121.097 119.300 -0.045 0.000 2.435 191 C HA -0.157 nan 4.460 nan 0.000 0.279 191 C C 2.221 177.302 174.990 0.152 0.000 1.321 191 C CA 3.564 62.594 59.018 0.020 0.000 1.752 191 C CB -1.496 26.394 27.740 0.251 0.000 1.959 191 C HN -0.150 7.956 8.230 -0.030 0.105 0.500 192 I N 0.214 120.878 120.570 0.158 0.000 2.406 192 I HA -0.433 nan 4.170 nan 0.000 0.249 192 I C 1.137 177.358 176.117 0.173 0.000 1.122 192 I CA 3.492 64.863 61.300 0.118 0.000 1.431 192 I CB -0.140 37.843 38.000 -0.028 0.000 1.087 192 I HN -0.425 7.728 8.210 0.123 0.130 0.424 193 F N 1.266 121.210 119.950 -0.011 0.000 2.095 193 F HA -0.597 nan 4.527 nan 0.000 0.298 193 F C 0.993 176.768 175.800 -0.042 0.000 1.104 193 F CA 3.468 61.463 58.000 -0.008 0.000 1.232 193 F CB 0.521 39.498 39.000 -0.040 0.000 0.987 193 F HN -0.051 8.319 8.300 0.253 0.082 0.475 194 A N -2.373 120.342 122.820 -0.174 0.000 1.877 194 A HA -0.411 nan 4.320 nan 0.000 0.216 194 A C 1.490 178.952 177.584 -0.204 0.000 1.186 194 A CA 3.159 54.993 52.037 -0.338 0.000 0.620 194 A CB -1.133 17.642 19.000 -0.375 0.000 0.822 194 A HN -0.234 7.879 8.150 -0.062 0.000 0.443 195 E N -0.992 119.153 120.200 -0.091 0.000 2.118 195 E HA -0.381 nan 4.350 nan 0.000 0.195 195 E C 2.506 179.108 176.600 0.003 0.000 0.992 195 E CA 2.951 59.332 56.400 -0.031 0.000 0.804 195 E CB -0.190 29.563 29.700 0.088 0.000 0.741 195 E HN -0.663 7.666 8.360 -0.051 0.000 0.458 196 M N -2.710 116.922 119.600 0.053 0.000 2.229 196 M HA -0.291 nan 4.480 nan 0.000 0.264 196 M C 1.561 177.887 176.300 0.042 0.000 1.063 196 M CA 3.612 58.969 55.300 0.095 0.000 1.114 196 M CB 0.158 32.880 32.600 0.204 0.000 1.387 196 M HN -0.374 7.948 8.290 0.075 0.013 0.420 197 V N -3.210 116.683 119.914 -0.034 0.000 2.379 197 V HA -0.189 nan 4.120 nan 0.000 0.243 197 V C 2.131 178.170 176.094 -0.091 0.000 1.035 197 V CA 3.216 65.467 62.300 -0.081 0.000 1.035 197 V CB -0.127 31.568 31.823 -0.213 0.000 0.673 197 V HN -0.758 7.251 8.190 -0.074 0.137 0.457 198 T N -6.200 108.281 114.554 -0.122 0.000 3.067 198 T HA 0.012 nan 4.350 nan 0.000 0.257 198 T C 0.693 175.341 174.700 -0.086 0.000 1.105 198 T CA 0.756 62.785 62.100 -0.119 0.000 1.104 198 T CB 0.449 69.219 68.868 -0.165 0.000 0.925 198 T HN -0.004 8.149 8.240 -0.145 0.000 0.498 199 R N -1.884 118.578 120.500 -0.063 0.000 3.418 199 R HA -0.399 nan 4.340 nan 0.000 0.274 199 R C -1.185 175.087 176.300 -0.046 0.000 1.108 199 R CA 0.534 56.611 56.100 -0.039 0.000 0.741 199 R CB -1.733 28.544 30.300 -0.038 0.000 1.223 199 R HN 0.086 8.193 8.270 -0.059 0.127 0.434 200 R N -2.748 117.712 120.500 -0.067 0.000 2.633 200 R HA 0.005 nan 4.340 nan 0.000 0.256 200 R C -1.993 174.220 176.300 -0.145 0.000 1.131 200 R CA -0.935 55.108 56.100 -0.095 0.000 0.994 200 R CB 3.291 33.517 30.300 -0.124 0.000 1.261 200 R HN -0.571 7.655 8.270 -0.073 0.000 0.446 201 A N 4.562 127.282 122.820 -0.165 0.000 2.567 201 A HA -0.029 nan 4.320 nan 0.000 0.240 201 A C -0.371 176.969 177.584 -0.407 0.000 1.053 201 A CA 0.980 52.854 52.037 -0.272 0.000 0.755 201 A CB -0.101 18.576 19.000 -0.538 0.000 0.978 201 A HN 0.405 8.481 8.150 -0.124 0.000 0.507 202 L N 1.885 122.830 121.223 -0.463 0.000 1.994 202 L HA -0.192 nan 4.340 nan 0.000 0.208 202 L C -0.083 176.280 176.870 -0.844 0.000 1.071 202 L CA 2.267 56.655 54.840 -0.753 0.000 0.745 202 L CB 0.617 42.075 42.059 -1.002 0.000 0.892 202 L HN 0.590 8.609 8.230 -0.352 0.000 0.431 203 F N -5.438 114.307 119.950 -0.343 0.000 2.564 203 F HA 0.392 nan 4.527 nan 0.000 0.368 203 F C -2.258 173.164 175.800 -0.630 0.000 1.127 203 F CA -3.864 53.923 58.000 -0.355 0.000 1.170 203 F CB 1.205 40.106 39.000 -0.165 0.000 1.397 203 F HN -0.428 7.570 8.300 -0.504 0.000 0.493 204 P HA 0.088 nan 4.420 nan 0.000 0.219 204 P C -0.924 175.988 177.300 -0.646 0.000 1.832 204 P CA -0.970 61.272 63.100 -1.431 0.000 1.014 204 P CB -1.497 29.405 31.700 -1.330 0.000 1.939 205 G N 1.130 109.736 108.800 -0.323 0.000 2.467 205 G HA2 -0.076 nan 3.960 nan 0.000 0.257 205 G HA3 -0.076 nan 3.960 nan 0.000 0.257 205 G C -0.173 174.828 174.900 0.169 0.000 1.227 205 G CA -0.855 44.223 45.100 -0.037 0.000 0.835 205 G HN 0.002 8.362 8.290 -0.354 -0.283 0.556 206 D N 2.562 123.017 120.400 0.091 0.000 2.162 206 D HA -0.000 nan 4.640 nan 0.000 0.205 206 D C 0.346 176.679 176.300 0.054 0.000 0.964 206 D CA 2.325 56.386 54.000 0.103 0.000 0.847 206 D CB 0.582 41.408 40.800 0.045 0.000 0.988 206 D HN 0.036 8.753 8.370 0.023 -0.333 0.480 207 S N -1.643 114.059 115.700 0.003 0.000 2.823 207 S HA 0.249 nan 4.470 nan 0.000 0.316 207 S C 0.825 175.390 174.600 -0.058 0.000 1.116 207 S CA -1.213 56.969 58.200 -0.030 0.000 0.911 207 S CB 3.157 66.322 63.200 -0.059 0.000 1.276 207 S HN -0.675 7.626 8.310 -0.016 0.000 0.565 208 E N 0.574 120.727 120.200 -0.078 0.000 2.028 208 E HA -0.166 nan 4.350 nan 0.000 0.191 208 E C 2.300 178.782 176.600 -0.196 0.000 0.988 208 E CA 3.368 59.707 56.400 -0.102 0.000 0.799 208 E CB -0.195 29.458 29.700 -0.078 0.000 0.755 208 E HN 0.472 8.792 8.360 -0.067 0.000 0.447 209 I N -1.469 118.945 120.570 -0.259 0.000 2.286 209 I HA -0.350 nan 4.170 nan 0.000 0.248 209 I C 1.355 177.115 176.117 -0.596 0.000 1.115 209 I CA 2.480 63.476 61.300 -0.507 0.000 1.392 209 I CB -0.165 37.533 38.000 -0.504 0.000 1.065 209 I HN -0.190 7.901 8.210 -0.197 0.000 0.418 210 D N -1.315 118.891 120.400 -0.323 0.000 2.183 210 D HA -0.238 nan 4.640 nan 0.000 0.203 210 D C 2.319 178.518 176.300 -0.168 0.000 0.969 210 D CA 3.114 56.991 54.000 -0.205 0.000 0.842 210 D CB 0.061 40.796 40.800 -0.107 0.000 0.957 210 D HN -0.641 7.573 8.370 -0.239 0.013 0.484 211 Q N -0.289 119.416 119.800 -0.159 0.000 2.050 211 Q HA -0.261 nan 4.340 nan 0.000 0.202 211 Q C 2.683 178.544 176.000 -0.232 0.000 0.980 211 Q CA 2.716 58.440 55.803 -0.132 0.000 0.840 211 Q CB -0.007 28.691 28.738 -0.066 0.000 0.898 211 Q HN -0.354 7.633 8.270 -0.156 0.189 0.424 212 L N 0.280 121.317 121.223 -0.310 0.000 2.046 212 L HA -0.308 nan 4.340 nan 0.000 0.208 212 L C 1.970 178.425 176.870 -0.692 0.000 1.077 212 L CA 3.208 57.742 54.840 -0.510 0.000 0.747 212 L CB -0.206 41.526 42.059 -0.545 0.000 0.896 212 L HN -0.069 7.987 8.230 -0.290 0.000 0.432 213 F N -3.238 116.278 119.950 -0.723 0.000 2.407 213 F HA -0.357 nan 4.527 nan 0.000 0.299 213 F C 1.997 177.465 175.800 -0.553 0.000 1.097 213 F CA 2.141 59.791 58.000 -0.583 0.000 1.422 213 F CB -0.181 38.664 39.000 -0.258 0.000 1.067 213 F HN -0.271 7.909 8.300 -0.199 0.000 0.539 214 R N 0.183 120.543 120.500 -0.235 0.000 2.115 214 R HA -0.229 nan 4.340 nan 0.000 0.226 214 R C 1.986 178.097 176.300 -0.315 0.000 1.100 214 R CA 2.618 58.586 56.100 -0.222 0.000 0.980 214 R CB -0.823 29.398 30.300 -0.132 0.000 0.875 214 R HN -0.178 7.829 8.270 -0.205 0.140 0.445 215 I N -0.669 119.590 120.570 -0.519 0.000 2.400 215 I HA -0.393 nan 4.170 nan 0.000 0.248 215 I C 1.287 177.385 176.117 -0.032 0.000 1.109 215 I CA 3.668 64.502 61.300 -0.777 0.000 1.425 215 I CB 0.105 37.798 38.000 -0.511 0.000 1.094 215 I HN -0.525 7.294 8.210 -0.433 0.131 0.425 216 F N -0.229 119.633 119.950 -0.147 0.000 2.075 216 F HA -0.553 nan 4.527 nan 0.000 0.297 216 F C 2.155 177.852 175.800 -0.172 0.000 1.113 216 F CA 3.133 61.119 58.000 -0.022 0.000 1.218 216 F CB -0.180 38.819 39.000 -0.002 0.000 0.984 216 F HN -0.286 7.902 8.300 -0.060 0.076 0.472 217 R N -3.264 116.968 120.500 -0.448 0.000 2.139 217 R HA -0.320 nan 4.340 nan 0.000 0.243 217 R C 0.731 176.922 176.300 -0.183 0.000 1.145 217 R CA 3.119 58.824 56.100 -0.658 0.000 0.976 217 R CB -0.213 29.561 30.300 -0.877 0.000 0.866 217 R HN -0.182 7.733 8.270 -0.592 0.000 0.449 218 T N -1.672 112.859 114.554 -0.039 0.000 2.953 218 T HA 0.059 nan 4.350 nan 0.000 0.247 218 T C 0.898 175.665 174.700 0.111 0.000 1.029 218 T CA 3.246 65.385 62.100 0.064 0.000 1.144 218 T CB 0.556 69.576 68.868 0.253 0.000 0.870 218 T HN -0.777 7.399 8.240 -0.052 0.033 0.446 219 L N -2.291 119.043 121.223 0.186 0.000 2.607 219 L HA 0.141 nan 4.340 nan 0.000 0.228 219 L C -0.119 176.965 176.870 0.357 0.000 1.123 219 L CA 0.059 55.053 54.840 0.258 0.000 0.890 219 L CB 0.219 42.390 42.059 0.186 0.000 1.103 219 L HN -0.063 8.279 8.230 0.186 0.000 0.468 220 G N -2.142 106.832 108.800 0.289 0.000 2.733 220 G HA2 -0.366 nan 3.960 nan 0.000 0.686 220 G HA3 -0.366 nan 3.960 nan 0.000 0.686 220 G C -0.920 174.051 174.900 0.119 0.000 1.373 220 G CA -0.496 44.747 45.100 0.238 0.000 0.838 220 G HN -0.432 7.930 8.290 0.236 0.070 0.588 221 T N 3.245 117.770 114.554 -0.049 0.000 2.870 221 T HA 0.074 nan 4.350 nan 0.000 0.300 221 T C -1.021 173.410 174.700 -0.448 0.000 0.989 221 T CA -0.534 61.275 62.100 -0.485 0.000 1.139 221 T CB -0.194 68.478 68.868 -0.326 0.000 0.920 221 T HN -0.287 7.995 8.240 0.070 0.000 0.537 222 P HA 0.196 nan 4.420 nan 0.000 0.277 222 P C -1.861 175.296 177.300 -0.238 0.000 1.240 222 P CA -0.535 62.275 63.100 -0.483 0.000 0.798 222 P CB 0.952 32.250 31.700 -0.671 0.000 0.979 223 D N -1.697 118.629 120.400 -0.123 0.000 2.744 223 D HA -0.031 nan 4.640 nan 0.000 0.304 223 D C 0.082 176.334 176.300 -0.080 0.000 1.179 223 D CA -1.417 52.511 54.000 -0.120 0.000 1.024 223 D CB 1.714 42.471 40.800 -0.072 0.000 1.453 223 D HN -0.410 7.926 8.370 -0.057 0.000 0.529 224 E N -2.212 117.931 120.200 -0.095 0.000 2.409 224 E HA -0.136 nan 4.350 nan 0.000 0.198 224 E C 0.738 177.339 176.600 0.002 0.000 1.024 224 E CA 2.402 58.768 56.400 -0.057 0.000 0.861 224 E CB -0.489 29.167 29.700 -0.073 0.000 0.788 224 E HN 0.382 8.674 8.360 -0.113 0.000 0.521 225 V N -0.119 119.799 119.914 0.006 0.000 2.283 225 V HA -0.193 nan 4.120 nan 0.000 0.243 225 V C 1.773 177.893 176.094 0.045 0.000 1.039 225 V CA 2.790 65.103 62.300 0.021 0.000 1.016 225 V CB 0.129 31.961 31.823 0.014 0.000 0.650 225 V HN -0.603 7.676 8.190 -0.011 -0.095 0.449 226 V N -9.173 110.782 119.914 0.069 0.000 3.125 226 V HA 0.217 nan 4.120 nan 0.000 0.249 226 V C -0.704 175.497 176.094 0.180 0.000 1.113 226 V CA 0.753 63.108 62.300 0.093 0.000 1.106 226 V CB 1.175 33.064 31.823 0.109 0.000 0.768 226 V HN -0.589 7.880 8.190 0.058 -0.244 0.468 227 W N 1.818 123.103 121.300 -0.026 0.000 2.481 227 W HA 0.610 nan 4.660 nan 0.000 0.285 227 W C -3.129 173.366 176.519 -0.040 0.000 1.017 227 W CA -4.336 53.003 57.345 -0.010 0.000 1.499 227 W CB 1.035 30.487 29.460 -0.012 0.000 1.381 227 W HN 0.145 8.450 8.180 0.209 0.000 0.390 228 P HA -0.168 nan 4.420 nan 0.000 0.261 228 P C -0.673 176.660 177.300 0.055 0.000 1.203 228 P CA 0.542 63.711 63.100 0.115 0.000 0.767 228 P CB -0.639 31.130 31.700 0.115 0.000 0.785 229 G N 3.875 112.609 108.800 -0.110 0.000 2.179 229 G HA2 -0.277 nan 3.960 nan 0.000 0.220 229 G HA3 -0.277 nan 3.960 nan 0.000 0.220 229 G C 0.725 175.371 174.900 -0.422 0.000 0.990 229 G CA 0.130 45.119 45.100 -0.185 0.000 0.646 229 G HN 0.059 8.758 8.290 -0.130 -0.487 0.517 230 V N 2.708 122.224 119.914 -0.664 0.000 2.343 230 V HA -0.284 nan 4.120 nan 0.000 0.247 230 V C 1.489 177.081 176.094 -0.837 0.000 1.051 230 V CA 3.708 65.417 62.300 -0.984 0.000 1.036 230 V CB -0.210 31.040 31.823 -0.955 0.000 0.654 230 V HN -0.092 7.738 8.190 -0.505 0.057 0.451 231 T N -2.915 111.132 114.554 -0.845 0.000 3.035 231 T HA -0.109 nan 4.350 nan 0.000 0.268 231 T C 1.165 175.596 174.700 -0.450 0.000 1.109 231 T CA 2.968 64.429 62.100 -1.064 0.000 1.119 231 T CB -0.592 67.846 68.868 -0.716 0.000 0.900 231 T HN -0.047 8.082 8.240 -0.637 -0.271 0.503 232 S N 0.721 116.238 115.700 -0.305 0.000 2.548 232 S HA 0.008 nan 4.470 nan 0.000 0.215 232 S C 0.197 174.738 174.600 -0.098 0.000 0.976 232 S CA 0.326 58.438 58.200 -0.147 0.000 0.908 232 S CB 0.408 63.538 63.200 -0.115 0.000 0.781 232 S HN -0.441 7.510 8.310 -0.354 0.147 0.519 233 M N 2.924 122.441 119.600 -0.139 0.000 2.249 233 M HA 0.083 nan 4.480 nan 0.000 0.340 233 M C -0.833 175.485 176.300 0.029 0.000 1.166 233 M CA -0.250 55.013 55.300 -0.062 0.000 1.115 233 M CB -1.030 31.497 32.600 -0.123 0.000 1.606 233 M HN -0.728 7.233 8.290 -0.256 0.175 0.448 234 P HA -0.319 nan 4.420 nan 0.000 0.219 234 P C -0.027 177.305 177.300 0.055 0.000 1.153 234 P CA 2.439 65.565 63.100 0.043 0.000 0.865 234 P CB 0.103 31.828 31.700 0.043 0.000 0.788 235 D N -6.624 113.831 120.400 0.091 0.000 2.433 235 D HA 0.185 nan 4.640 nan 0.000 0.211 235 D C -0.570 175.816 176.300 0.143 0.000 1.114 235 D CA -0.455 53.606 54.000 0.102 0.000 0.837 235 D CB 0.933 41.802 40.800 0.116 0.000 0.984 235 D HN -0.318 8.085 8.370 0.106 0.031 0.505 236 Y N 1.544 121.866 120.300 0.037 0.000 2.457 236 Y HA -0.182 nan 4.550 nan 0.000 0.341 236 Y C -1.294 174.400 175.900 -0.344 0.000 1.240 236 Y CA 1.059 59.160 58.100 0.003 0.000 1.437 236 Y CB 0.898 39.360 38.460 0.004 0.000 1.328 236 Y HN -0.730 7.577 8.280 0.230 0.111 0.588 237 K N 5.392 124.794 120.400 -1.663 0.000 2.507 237 K HA 0.291 nan 4.320 nan 0.000 0.251 237 K C -1.818 174.043 176.600 -1.233 0.000 0.943 237 K CA -2.831 52.743 56.287 -1.188 0.000 0.794 237 K CB 2.325 34.202 32.500 -1.038 0.000 1.188 237 K HN 0.104 6.579 8.250 -2.958 0.000 0.428 238 P HA -0.213 nan 4.420 nan 0.000 0.218 238 P C -0.310 176.860 177.300 -0.216 0.000 1.146 238 P CA 2.094 65.092 63.100 -0.169 0.000 0.813 238 P CB 0.009 31.680 31.700 -0.049 0.000 0.778 239 S N -5.224 110.306 115.700 -0.284 0.000 2.660 239 S HA -0.116 nan 4.470 nan 0.000 0.223 239 S C -0.249 174.308 174.600 -0.072 0.000 0.963 239 S CA 0.407 58.509 58.200 -0.162 0.000 0.932 239 S CB -0.748 62.377 63.200 -0.126 0.000 0.775 239 S HN -0.297 7.757 8.310 -0.361 0.039 0.531 240 F N 4.509 124.344 119.950 -0.193 0.000 2.543 240 F HA 0.081 nan 4.527 nan 0.000 0.375 240 F C -1.240 174.371 175.800 -0.316 0.000 1.075 240 F CA -2.690 55.202 58.000 -0.180 0.000 1.225 240 F CB -0.661 38.234 39.000 -0.174 0.000 1.099 240 F HN -0.506 7.499 8.300 -0.332 0.096 0.561 241 P HA -0.028 nan 4.420 nan 0.000 0.265 241 P C -1.750 175.079 177.300 -0.785 0.000 1.187 241 P CA -0.072 62.577 63.100 -0.752 0.000 0.766 241 P CB 0.564 31.430 31.700 -1.390 0.000 0.820 242 K N 3.103 123.148 120.400 -0.591 0.000 2.299 242 K HA 0.179 nan 4.320 nan 0.000 0.268 242 K C -0.782 175.633 176.600 -0.310 0.000 1.075 242 K CA -0.667 55.413 56.287 -0.344 0.000 0.936 242 K CB 0.645 33.037 32.500 -0.181 0.000 1.228 242 K HN 0.211 8.147 8.250 -0.524 0.000 0.454 243 W N 3.952 125.208 121.300 -0.073 0.000 2.359 243 W HA 0.072 nan 4.660 nan 0.000 0.344 243 W C 0.114 176.626 176.519 -0.011 0.000 1.170 243 W CA -0.589 56.737 57.345 -0.032 0.000 1.296 243 W CB 1.281 30.734 29.460 -0.012 0.000 1.197 243 W HN -0.125 8.121 8.180 0.110 0.000 0.618 244 A N 1.489 124.471 122.820 0.270 0.000 2.302 244 A HA 0.135 nan 4.320 nan 0.000 0.285 244 A C -1.397 176.287 177.584 0.167 0.000 1.105 244 A CA -0.755 51.381 52.037 0.165 0.000 0.816 244 A CB 1.420 20.495 19.000 0.125 0.000 1.067 244 A HN 0.027 8.372 8.150 0.326 0.000 0.489 245 R N -0.231 120.355 120.500 0.144 0.000 2.390 245 R HA 0.043 nan 4.340 nan 0.000 0.291 245 R C -0.215 176.161 176.300 0.128 0.000 1.070 245 R CA 0.098 56.292 56.100 0.156 0.000 1.014 245 R CB 0.496 30.898 30.300 0.170 0.000 1.007 245 R HN 0.197 8.543 8.270 0.125 0.000 0.466 246 Q N 5.121 124.991 119.800 0.117 0.000 2.226 246 Q HA 0.129 nan 4.340 nan 0.000 0.256 246 Q C -0.672 175.401 176.000 0.122 0.000 0.962 246 Q CA -1.211 54.640 55.803 0.080 0.000 0.887 246 Q CB 1.517 30.267 28.738 0.020 0.000 1.282 246 Q HN 0.037 8.382 8.270 0.125 0.000 0.449 247 D N 0.462 120.924 120.400 0.103 0.000 2.382 247 D HA 0.036 nan 4.640 nan 0.000 0.245 247 D C 1.048 177.448 176.300 0.167 0.000 1.120 247 D CA 0.470 54.563 54.000 0.154 0.000 0.890 247 D CB 0.956 41.809 40.800 0.088 0.000 1.201 247 D HN 0.216 8.626 8.370 0.067 0.000 0.433 248 F N 1.613 121.539 119.950 -0.040 0.000 2.604 248 F HA -0.301 nan 4.527 nan 0.000 0.298 248 F C 1.020 176.767 175.800 -0.090 0.000 1.131 248 F CA 2.393 60.346 58.000 -0.078 0.000 1.457 248 F CB 0.183 39.127 39.000 -0.092 0.000 1.095 248 F HN 0.341 8.944 8.300 0.506 0.000 0.574 249 S N -0.032 115.727 115.700 0.099 0.000 2.387 249 S HA -0.207 nan 4.470 nan 0.000 0.226 249 S C 0.832 175.419 174.600 -0.022 0.000 1.026 249 S CA 2.744 60.959 58.200 0.025 0.000 0.972 249 S CB -0.743 62.471 63.200 0.023 0.000 0.814 249 S HN -0.086 8.243 8.310 0.128 0.057 0.477 250 K N 0.337 120.721 120.400 -0.027 0.000 2.186 250 K HA -0.026 nan 4.320 nan 0.000 0.202 250 K C 1.007 177.536 176.600 -0.118 0.000 1.052 250 K CA 1.095 57.347 56.287 -0.059 0.000 0.965 250 K CB 0.350 32.826 32.500 -0.040 0.000 0.746 250 K HN -0.591 7.541 8.250 0.002 0.120 0.457 251 V N -2.668 117.142 119.914 -0.173 0.000 2.283 251 V HA -0.117 nan 4.120 nan 0.000 0.243 251 V C 0.480 176.395 176.094 -0.299 0.000 1.039 251 V CA 3.134 65.254 62.300 -0.300 0.000 1.016 251 V CB 1.277 32.770 31.823 -0.549 0.000 0.650 251 V HN -0.581 7.425 8.190 -0.136 0.103 0.449 252 V N -9.159 110.604 119.914 -0.252 0.000 2.699 252 V HA 0.670 nan 4.120 nan 0.000 0.311 252 V C -2.558 173.434 176.094 -0.169 0.000 1.160 252 V CA -4.589 57.566 62.300 -0.242 0.000 1.313 252 V CB -1.448 30.191 31.823 -0.308 0.000 1.553 252 V HN -0.159 7.797 8.190 -0.201 0.114 0.630 253 P HA 0.626 nan 4.420 nan 0.000 0.281 253 P C -2.273 174.972 177.300 -0.092 0.000 1.249 253 P CA -1.831 61.214 63.100 -0.091 0.000 0.810 253 P CB 0.128 31.785 31.700 -0.071 0.000 1.008 254 P HA 0.280 nan 4.420 nan 0.000 0.206 254 P C -1.811 175.462 177.300 -0.045 0.000 1.867 254 P CA -0.552 62.518 63.100 -0.050 0.000 0.991 254 P CB 0.021 31.700 31.700 -0.034 0.000 1.822 255 L N 1.686 122.863 121.223 -0.075 0.000 2.367 255 L HA -0.025 nan 4.340 nan 0.000 0.275 255 L C -0.002 176.847 176.870 -0.035 0.000 1.129 255 L CA 0.233 55.027 54.840 -0.077 0.000 0.839 255 L CB 0.969 42.915 42.059 -0.188 0.000 1.133 255 L HN -0.225 7.888 8.230 -0.099 0.058 0.453 256 D N 4.028 124.439 120.400 0.019 0.000 2.369 256 D HA -0.164 nan 4.640 nan 0.000 0.241 256 D C 0.681 176.989 176.300 0.014 0.000 1.271 256 D CA -0.581 53.439 54.000 0.035 0.000 0.942 256 D CB 0.782 41.631 40.800 0.081 0.000 1.129 256 D HN -0.131 8.275 8.370 0.061 0.000 0.476 257 E N -0.868 119.344 120.200 0.021 0.000 2.118 257 E HA -0.373 nan 4.350 nan 0.000 0.195 257 E C 1.874 178.485 176.600 0.019 0.000 0.992 257 E CA 3.325 59.730 56.400 0.009 0.000 0.804 257 E CB -0.145 29.564 29.700 0.015 0.000 0.741 257 E HN 0.504 8.880 8.360 0.028 0.000 0.458 258 D N -2.133 118.318 120.400 0.085 0.000 2.144 258 D HA -0.237 nan 4.640 nan 0.000 0.199 258 D C 2.464 178.718 176.300 -0.077 0.000 0.984 258 D CA 2.873 56.976 54.000 0.172 0.000 0.834 258 D CB -0.504 40.507 40.800 0.353 0.000 0.955 258 D HN -0.512 7.969 8.370 0.102 -0.050 0.465 259 G N -0.779 107.869 108.800 -0.253 0.000 2.395 259 G HA2 -0.225 nan 3.960 nan 0.000 0.214 259 G HA3 -0.225 nan 3.960 nan 0.000 0.214 259 G C 1.065 175.732 174.900 -0.387 0.000 1.177 259 G CA 1.458 46.139 45.100 -0.698 0.000 0.794 259 G HN 0.026 8.427 8.290 -0.037 -0.134 0.532 260 R N 1.218 121.591 120.500 -0.213 0.000 2.120 260 R HA -0.386 nan 4.340 nan 0.000 0.234 260 R C 2.360 178.550 176.300 -0.183 0.000 1.123 260 R CA 3.389 59.418 56.100 -0.119 0.000 0.975 260 R CB -0.136 30.140 30.300 -0.040 0.000 0.866 260 R HN 0.034 8.209 8.270 -0.159 0.000 0.446 261 S N -0.533 115.072 115.700 -0.158 0.000 2.345 261 S HA -0.213 nan 4.470 nan 0.000 0.220 261 S C 1.716 176.227 174.600 -0.150 0.000 1.031 261 S CA 3.327 61.460 58.200 -0.111 0.000 0.996 261 S CB -0.178 63.066 63.200 0.073 0.000 0.882 261 S HN -0.312 7.903 8.310 -0.122 0.021 0.445 262 L N 1.565 122.581 121.223 -0.345 0.000 2.012 262 L HA -0.203 nan 4.340 nan 0.000 0.210 262 L C 1.589 178.329 176.870 -0.217 0.000 1.073 262 L CA 2.847 57.363 54.840 -0.539 0.000 0.748 262 L CB -0.248 41.234 42.059 -0.961 0.000 0.891 262 L HN -0.807 7.187 8.230 -0.394 0.000 0.431 263 L N -2.873 118.290 121.223 -0.100 0.000 2.093 263 L HA -0.353 nan 4.340 nan 0.000 0.208 263 L C 1.880 178.743 176.870 -0.012 0.000 1.085 263 L CA 3.128 57.983 54.840 0.025 0.000 0.755 263 L CB -1.191 40.843 42.059 -0.041 0.000 0.904 263 L HN 0.155 8.293 8.230 -0.153 0.000 0.435 264 S N -2.215 113.399 115.700 -0.142 0.000 2.399 264 S HA -0.381 nan 4.470 nan 0.000 0.231 264 S C 1.616 175.980 174.600 -0.394 0.000 1.022 264 S CA 2.523 60.503 58.200 -0.367 0.000 0.983 264 S CB -0.139 62.577 63.200 -0.807 0.000 0.803 264 S HN -0.317 7.775 8.310 -0.201 0.098 0.480 265 Q N -2.620 116.941 119.800 -0.399 0.000 2.389 265 Q HA -0.110 nan 4.340 nan 0.000 0.204 265 Q C 1.423 177.220 176.000 -0.339 0.000 0.944 265 Q CA 1.716 57.180 55.803 -0.564 0.000 0.908 265 Q CB 0.522 29.105 28.738 -0.259 0.000 1.002 265 Q HN -0.573 7.406 8.270 -0.277 0.124 0.493 266 M N -1.824 117.664 119.600 -0.187 0.000 2.476 266 M HA -0.121 nan 4.480 nan 0.000 0.262 266 M C 0.484 176.714 176.300 -0.116 0.000 1.111 266 M CA 2.922 58.170 55.300 -0.087 0.000 1.127 266 M CB 1.012 33.583 32.600 -0.048 0.000 1.376 266 M HN -0.588 7.422 8.290 -0.178 0.173 0.465 267 L N -4.861 116.241 121.223 -0.201 0.000 2.984 267 L HA 0.155 nan 4.340 nan 0.000 0.246 267 L C -0.869 176.007 176.870 0.011 0.000 1.268 267 L CA -1.382 53.219 54.840 -0.399 0.000 1.054 267 L CB -0.778 40.958 42.059 -0.539 0.000 1.393 267 L HN -0.972 7.124 8.230 -0.173 0.031 0.532 268 H N -0.253 118.846 119.070 0.049 0.000 2.722 268 H HA -0.016 nan 4.556 nan 0.000 0.328 268 H C 0.761 176.132 175.328 0.073 0.000 1.067 268 H CA -0.843 55.234 56.048 0.049 0.000 1.447 268 H CB 1.506 31.281 29.762 0.022 0.000 1.469 268 H HN -0.610 7.670 8.280 0.123 0.073 0.544 269 Y N 3.372 123.742 120.300 0.117 0.000 2.128 269 Y HA -0.448 nan 4.550 nan 0.000 0.284 269 Y C -0.317 174.890 175.900 -1.154 0.000 1.154 269 Y CA 2.146 60.083 58.100 -0.273 0.000 1.149 269 Y CB 0.383 38.836 38.460 -0.012 0.000 0.976 269 Y HN 0.360 8.750 8.280 0.184 0.000 0.505 270 D N -2.804 117.148 120.400 -0.747 0.000 2.346 270 D HA 0.045 nan 4.640 nan 0.000 0.260 270 D C -0.592 175.471 176.300 -0.394 0.000 1.252 270 D CA -2.262 51.187 54.000 -0.917 0.000 0.895 270 D CB 0.247 40.847 40.800 -0.333 0.000 1.097 270 D HN -0.343 7.841 8.370 -0.311 0.000 0.489 271 P HA -0.240 nan 4.420 nan 0.000 0.216 271 P C 0.871 178.189 177.300 0.029 0.000 1.153 271 P CA 2.108 65.179 63.100 -0.048 0.000 0.858 271 P CB 0.308 32.045 31.700 0.062 0.000 0.789 272 N N -3.291 115.433 118.700 0.040 0.000 2.459 272 N HA -0.174 nan 4.740 nan 0.000 0.181 272 N C 0.661 176.210 175.510 0.065 0.000 1.046 272 N CA 1.875 54.964 53.050 0.064 0.000 0.904 272 N CB 0.370 38.905 38.487 0.080 0.000 0.964 272 N HN -0.335 8.269 8.380 0.034 -0.203 0.444 273 K N -1.241 119.193 120.400 0.056 0.000 2.361 273 K HA -0.022 nan 4.320 nan 0.000 0.194 273 K C -0.267 176.459 176.600 0.209 0.000 1.032 273 K CA -0.143 56.209 56.287 0.108 0.000 1.048 273 K CB 1.016 33.545 32.500 0.048 0.000 0.842 273 K HN -0.440 7.641 8.250 0.011 0.175 0.526 274 R N -0.122 120.470 120.500 0.152 0.000 2.543 274 R HA -0.031 nan 4.340 nan 0.000 0.277 274 R C -0.295 176.063 176.300 0.096 0.000 1.074 274 R CA 0.137 56.321 56.100 0.140 0.000 1.076 274 R CB 0.821 31.203 30.300 0.137 0.000 0.993 274 R HN -0.642 7.515 8.270 0.096 0.171 0.459 275 I N 6.707 127.306 120.570 0.049 0.000 2.752 275 I HA -0.184 nan 4.170 nan 0.000 0.287 275 I C -1.225 174.943 176.117 0.084 0.000 1.188 275 I CA 0.365 61.700 61.300 0.058 0.000 1.427 275 I CB 1.002 39.022 38.000 0.034 0.000 1.365 275 I HN 0.070 8.274 8.210 -0.009 0.000 0.585 276 S N 5.667 121.421 115.700 0.090 0.000 2.601 276 S HA 0.104 nan 4.470 nan 0.000 0.271 276 S C 1.042 175.703 174.600 0.101 0.000 1.305 276 S CA -1.115 57.148 58.200 0.105 0.000 1.022 276 S CB 2.071 65.325 63.200 0.090 0.000 0.940 276 S HN -0.063 8.298 8.310 0.085 0.000 0.525 277 A N 3.022 125.914 122.820 0.118 0.000 1.892 277 A HA -0.351 nan 4.320 nan 0.000 0.218 277 A C 1.274 178.865 177.584 0.012 0.000 1.188 277 A CA 3.380 55.447 52.037 0.050 0.000 0.631 277 A CB -0.475 18.527 19.000 0.004 0.000 0.822 277 A HN 0.695 8.957 8.150 0.185 0.000 0.447 278 K N -3.223 117.191 120.400 0.023 0.000 2.288 278 K HA -0.196 nan 4.320 nan 0.000 0.201 278 K C 0.800 177.427 176.600 0.045 0.000 1.048 278 K CA 1.938 58.229 56.287 0.007 0.000 0.956 278 K CB -0.876 31.628 32.500 0.008 0.000 0.746 278 K HN -0.177 8.103 8.250 0.049 0.000 0.461 279 A N -1.099 121.764 122.820 0.071 0.000 1.930 279 A HA -0.031 nan 4.320 nan 0.000 0.215 279 A C 2.219 179.894 177.584 0.153 0.000 1.176 279 A CA 2.119 54.215 52.037 0.098 0.000 0.632 279 A CB -0.512 18.543 19.000 0.092 0.000 0.819 279 A HN -0.599 7.466 8.150 0.070 0.127 0.445 280 A N -1.600 121.313 122.820 0.154 0.000 2.121 280 A HA -0.148 nan 4.320 nan 0.000 0.218 280 A C 2.094 179.886 177.584 0.347 0.000 1.154 280 A CA 2.254 54.438 52.037 0.245 0.000 0.679 280 A CB -0.752 18.350 19.000 0.170 0.000 0.795 280 A HN -0.051 8.076 8.150 0.110 0.088 0.458 281 L N -2.697 118.624 121.223 0.164 0.000 2.313 281 L HA -0.166 nan 4.340 nan 0.000 0.214 281 L C 0.926 177.985 176.870 0.315 0.000 1.119 281 L CA 1.849 56.750 54.840 0.102 0.000 0.809 281 L CB -0.157 41.858 42.059 -0.074 0.000 0.933 281 L HN -0.313 7.810 8.230 0.101 0.167 0.449 282 A N -3.686 119.302 122.820 0.281 0.000 2.275 282 A HA -0.010 nan 4.320 nan 0.000 0.212 282 A C -0.528 177.227 177.584 0.285 0.000 1.201 282 A CA -0.242 51.942 52.037 0.245 0.000 0.843 282 A CB 0.222 19.311 19.000 0.147 0.000 0.873 282 A HN -0.588 7.560 8.150 0.235 0.143 0.492 283 H N 1.875 121.136 119.070 0.318 0.000 2.897 283 H HA 0.014 nan 4.556 nan 0.000 0.347 283 H C -0.519 174.939 175.328 0.216 0.000 1.068 283 H CA -0.048 56.150 56.048 0.250 0.000 1.426 283 H CB 0.861 30.785 29.762 0.270 0.000 1.410 283 H HN -0.703 7.751 8.280 0.590 0.180 0.597 284 P HA -0.215 nan 4.420 nan 0.000 0.225 284 P C 1.077 178.478 177.300 0.169 0.000 1.148 284 P CA 1.824 64.981 63.100 0.096 0.000 0.779 284 P CB 0.002 31.693 31.700 -0.016 0.000 0.780 285 F N 0.524 120.553 119.950 0.131 0.000 2.269 285 F HA -0.352 nan 4.527 nan 0.000 0.301 285 F C -0.304 175.253 175.800 -0.404 0.000 1.082 285 F CA 3.031 60.910 58.000 -0.201 0.000 1.360 285 F CB 0.592 39.316 39.000 -0.460 0.000 1.041 285 F HN -0.628 8.115 8.300 0.838 0.060 0.512 286 F N -4.519 115.415 119.950 -0.027 0.000 2.645 286 F HA 0.062 nan 4.527 nan 0.000 0.300 286 F C 1.433 177.076 175.800 -0.261 0.000 1.115 286 F CA -0.852 56.988 58.000 -0.267 0.000 1.355 286 F CB -0.878 38.004 39.000 -0.197 0.000 1.026 286 F HN -0.533 7.796 8.300 0.107 0.036 0.536 287 Q N 2.306 122.071 119.800 -0.059 0.000 2.030 287 Q HA -0.286 nan 4.340 nan 0.000 0.204 287 Q C 0.248 176.186 176.000 -0.104 0.000 0.986 287 Q CA 3.017 58.788 55.803 -0.054 0.000 0.843 287 Q CB 0.018 28.732 28.738 -0.040 0.000 0.904 287 Q HN -0.499 7.537 8.270 -0.077 0.187 0.420 288 D N -2.694 117.615 120.400 -0.152 0.000 2.894 288 D HA 0.084 nan 4.640 nan 0.000 0.248 288 D C -0.272 175.916 176.300 -0.187 0.000 1.291 288 D CA -1.334 52.577 54.000 -0.148 0.000 0.840 288 D CB -0.935 39.789 40.800 -0.126 0.000 1.044 288 D HN 0.081 8.338 8.370 -0.187 0.000 0.484 289 V N -4.841 114.937 119.914 -0.227 0.000 2.775 289 V HA 0.230 nan 4.120 nan 0.000 0.299 289 V C -0.620 175.365 176.094 -0.181 0.000 1.062 289 V CA 0.129 62.278 62.300 -0.251 0.000 1.063 289 V CB 0.253 31.815 31.823 -0.434 0.000 0.994 289 V HN -0.666 7.316 8.190 -0.230 0.070 0.483 290 T N -0.850 113.624 114.554 -0.133 0.000 2.778 290 T HA 0.191 nan 4.350 nan 0.000 0.293 290 T C -1.981 172.688 174.700 -0.052 0.000 1.144 290 T CA -1.050 61.002 62.100 -0.080 0.000 1.010 290 T CB 2.222 71.049 68.868 -0.069 0.000 1.325 290 T HN -0.306 7.854 8.240 -0.133 0.000 0.515 291 K N 0.810 121.192 120.400 -0.029 0.000 2.562 291 K HA 0.462 nan 4.320 nan 0.000 0.206 291 K C -1.841 174.743 176.600 -0.028 0.000 1.033 291 K CA -2.751 53.527 56.287 -0.015 0.000 1.029 291 K CB 0.855 33.365 32.500 0.018 0.000 1.393 291 K HN 0.103 8.337 8.250 -0.028 0.000 0.539 292 P HA 0.145 nan 4.420 nan 0.000 0.276 292 P C -1.748 175.526 177.300 -0.043 0.000 1.252 292 P CA -0.746 62.327 63.100 -0.045 0.000 0.802 292 P CB 1.629 33.294 31.700 -0.057 0.000 1.035 293 V N -4.187 115.719 119.914 -0.014 0.000 2.612 293 V HA 0.419 nan 4.120 nan 0.000 0.301 293 V C -1.747 174.365 176.094 0.031 0.000 1.046 293 V CA -3.083 59.219 62.300 0.003 0.000 0.946 293 V CB 0.527 32.360 31.823 0.017 0.000 1.003 293 V HN -0.043 8.143 8.190 -0.006 0.000 0.459 294 P HA 0.223 nan 4.420 nan 0.000 0.279 294 P C -1.708 175.717 177.300 0.208 0.000 1.252 294 P CA -0.572 62.602 63.100 0.124 0.000 0.811 294 P CB 1.386 33.034 31.700 -0.087 0.000 1.035 295 H N 0.525 119.729 119.070 0.223 0.000 2.652 295 H HA 0.117 nan 4.556 nan 0.000 0.298 295 H C -1.211 174.263 175.328 0.245 0.000 1.076 295 H CA -0.678 55.472 56.048 0.171 0.000 1.360 295 H CB -0.087 29.755 29.762 0.133 0.000 1.421 295 H HN 0.052 8.629 8.280 0.494 0.000 0.464 296 L N 5.790 126.976 121.223 -0.062 0.000 2.362 296 L HA 0.191 nan 4.340 nan 0.000 0.275 296 L C -0.564 176.208 176.870 -0.163 0.000 0.998 296 L CA -0.846 53.946 54.840 -0.081 0.000 0.820 296 L CB 1.479 43.531 42.059 -0.011 0.000 1.270 296 L HN 0.230 8.492 8.230 0.054 0.000 0.415 297 R N 2.821 123.243 120.500 -0.130 0.000 2.239 297 R HA 0.214 nan 4.340 nan 0.000 0.332 297 R C -1.634 174.667 176.300 0.001 0.000 0.988 297 R CA -0.813 55.242 56.100 -0.075 0.000 0.859 297 R CB -0.594 29.660 30.300 -0.077 0.000 1.148 297 R HN 0.306 8.528 8.270 -0.080 0.000 0.482 298 L N 0.000 121.232 121.223 0.015 0.000 2.949 298 L HA 0.000 nan 4.340 nan 0.000 0.249 298 L CA 0.000 54.882 54.840 0.070 0.000 0.813 298 L CB 0.000 42.084 42.059 0.042 0.000 0.961 298 L HN 0.000 8.227 8.230 -0.006 0.000 0.502