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 3kl8_1_A DATA FIRST_RESID 11 DATA SEQUENCE DNYDVKEEXX XXXXXXVRRC VHKTTGLEFA AKIINTKKLS ARDFQKLERE DATA SEQUENCE ARICRKLQHP NIVRLHDSIQ EESFHYLVFD LVTGGELFED IVAREFYSEA DATA SEQUENCE DASHCIQQIL ESIAYCHSNG IVHRNLKPEN LLLASKAKGA AVKLADFGLA DATA SEQUENCE IEVNDSEAWH GFAGTPGYLS PEVLKKDPYS KPVDIWACGV ILYILLVGYP DATA SEQUENCE PFWDEDQHRL YAQIKAGAYD YPSPEWDTVT PEAKSLIDSM LTVNPKKRIT DATA SEQUENCE ADQALKVPWI CNRE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.263 176.300 -0.062 0.000 2.045 11 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 11 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 12 N N -0.479 118.154 118.700 -0.112 0.000 2.439 12 N HA 0.092 4.828 4.740 -0.006 0.000 0.176 12 N C -0.149 175.206 175.510 -0.258 0.000 1.029 12 N CA 0.558 53.449 53.050 -0.265 0.000 0.886 12 N CB 0.271 38.534 38.487 -0.373 0.000 1.057 12 N HN 0.158 nan 8.380 nan 0.000 0.437 13 Y N 0.586 120.942 120.300 0.093 0.000 2.299 13 Y HA 0.316 4.863 4.550 -0.006 0.000 0.326 13 Y C -0.011 175.928 175.900 0.065 0.000 1.164 13 Y CA -0.889 57.278 58.100 0.113 0.000 1.234 13 Y CB 0.678 39.218 38.460 0.134 0.000 1.219 13 Y HN -0.101 nan 8.280 nan 0.000 0.497 14 D N 2.316 122.843 120.400 0.212 0.000 2.425 14 D HA 0.328 4.965 4.640 -0.006 0.000 0.240 14 D C -0.963 175.420 176.300 0.139 0.000 1.080 14 D CA -0.459 53.619 54.000 0.129 0.000 0.836 14 D CB 0.882 41.725 40.800 0.071 0.000 1.125 14 D HN 0.431 nan 8.370 nan 0.000 0.525 15 V N 4.551 124.541 119.914 0.126 0.000 2.740 15 V HA 0.124 4.240 4.120 -0.006 0.000 0.303 15 V C 0.932 177.074 176.094 0.080 0.000 1.054 15 V CA -0.020 62.348 62.300 0.114 0.000 1.106 15 V CB 0.671 32.559 31.823 0.107 0.000 0.957 15 V HN 0.330 nan 8.190 nan 0.000 0.486 16 K N 4.560 125.004 120.400 0.073 0.000 1.841 16 K HA 0.330 4.647 4.320 -0.006 0.000 0.259 16 K C 0.013 176.637 176.600 0.041 0.000 0.999 16 K CA -0.695 55.623 56.287 0.052 0.000 1.053 16 K CB 0.122 32.652 32.500 0.050 0.000 2.249 16 K HN 0.624 nan 8.250 nan 0.000 0.894 17 E N 2.059 122.279 120.200 0.034 0.000 2.766 17 E HA -0.000 4.346 4.350 -0.006 0.000 0.261 17 E C -0.329 176.286 176.600 0.024 0.000 1.427 17 E CA 0.111 56.526 56.400 0.025 0.000 1.085 17 E CB 0.304 30.017 29.700 0.021 0.000 1.074 17 E HN 0.524 nan 8.360 nan 0.000 0.651 28 R N 1.769 122.280 120.500 0.018 0.000 2.753 28 R HA 0.496 4.832 4.340 -0.006 0.000 0.272 28 R C -1.368 174.973 176.300 0.068 0.000 1.034 28 R CA -1.141 54.978 56.100 0.032 0.000 0.869 28 R CB 1.900 32.209 30.300 0.016 0.000 1.264 28 R HN 0.537 nan 8.270 nan 0.000 0.481 29 R N 0.507 121.051 120.500 0.073 0.000 2.840 29 R HA 0.549 4.886 4.340 -0.006 0.000 0.282 29 R C -0.601 175.772 176.300 0.121 0.000 1.133 29 R CA 0.767 56.928 56.100 0.101 0.000 1.208 29 R CB 0.547 30.895 30.300 0.080 0.000 1.160 29 R HN 0.925 nan 8.270 nan 0.000 0.576 30 C N -1.524 117.865 119.300 0.148 0.000 2.948 30 C HA 0.472 4.928 4.460 -0.006 0.000 0.328 30 C C -1.604 173.505 174.990 0.198 0.000 1.289 30 C CA -1.337 57.790 59.018 0.182 0.000 1.200 30 C CB -0.136 27.741 27.740 0.228 0.000 1.341 30 C HN 0.696 nan 8.230 nan 0.000 0.462 31 V N 1.385 121.428 119.914 0.215 0.000 2.733 31 V HA 0.354 4.471 4.120 -0.006 0.000 0.306 31 V C -0.296 175.928 176.094 0.217 0.000 1.084 31 V CA -0.226 62.164 62.300 0.149 0.000 0.905 31 V CB 1.809 33.658 31.823 0.044 0.000 1.010 31 V HN 0.946 nan 8.190 nan 0.000 0.424 32 H N 4.657 123.767 119.070 0.068 0.000 2.897 32 H HA -0.020 4.532 4.556 -0.006 0.000 0.347 32 H C 0.357 175.614 175.328 -0.119 0.000 1.068 32 H CA 0.117 56.119 56.048 -0.077 0.000 1.426 32 H CB 1.556 31.291 29.762 -0.046 0.000 1.410 32 H HN 0.533 nan 8.280 nan 0.000 0.597 33 K N 3.209 123.295 120.400 -0.523 0.000 2.031 33 K HA -0.037 4.279 4.320 -0.006 0.000 0.205 33 K C 1.450 177.780 176.600 -0.449 0.000 1.049 33 K CA 1.854 57.901 56.287 -0.399 0.000 0.939 33 K CB -0.170 32.133 32.500 -0.328 0.000 0.717 33 K HN 0.799 nan 8.250 nan 0.000 0.438 34 T N -0.037 114.050 114.554 -0.778 0.000 2.590 34 T HA -0.115 4.231 4.350 -0.006 0.000 0.257 34 T C 1.131 175.696 174.700 -0.225 0.000 1.080 34 T CA 2.089 63.926 62.100 -0.439 0.000 1.180 34 T CB -0.134 68.519 68.868 -0.360 0.000 0.865 34 T HN 0.382 nan 8.240 nan 0.000 0.403 35 T N -0.660 113.842 114.554 -0.087 0.000 3.088 35 T HA 0.179 4.525 4.350 -0.006 0.000 0.259 35 T C 1.237 175.928 174.700 -0.015 0.000 1.122 35 T CA 0.083 62.205 62.100 0.036 0.000 1.095 35 T CB 0.324 69.284 68.868 0.152 0.000 0.930 35 T HN 0.170 nan 8.240 nan 0.000 0.508 36 G N 2.356 111.132 108.800 -0.041 0.000 2.203 36 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.263 36 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.263 36 G C -0.078 174.763 174.900 -0.098 0.000 1.012 36 G CA -0.090 44.973 45.100 -0.061 0.000 0.749 36 G HN 0.400 nan 8.290 nan 0.000 0.512 37 L N 0.587 121.711 121.223 -0.166 0.000 2.313 37 L HA 0.335 4.672 4.340 -0.006 0.000 0.282 37 L C 1.004 177.513 176.870 -0.602 0.000 1.092 37 L CA -0.578 54.037 54.840 -0.375 0.000 0.831 37 L CB 0.741 42.508 42.059 -0.487 0.000 1.159 37 L HN 0.223 nan 8.230 nan 0.000 0.442 38 E N 2.491 122.468 120.200 -0.372 0.000 2.442 38 E HA 0.156 4.503 4.350 -0.006 0.000 0.262 38 E C -0.946 175.440 176.600 -0.358 0.000 1.004 38 E CA 0.528 56.783 56.400 -0.242 0.000 0.928 38 E CB 0.577 30.229 29.700 -0.081 0.000 0.937 38 E HN 0.217 nan 8.360 nan 0.000 0.446 39 F N -0.222 119.797 119.950 0.115 0.000 2.824 39 F HA 0.614 5.137 4.527 -0.006 0.000 0.330 39 F C -0.454 175.408 175.800 0.103 0.000 1.175 39 F CA -1.133 56.938 58.000 0.117 0.000 0.974 39 F CB 1.083 40.151 39.000 0.114 0.000 1.430 39 F HN 0.390 nan 8.300 nan 0.000 0.507 40 A N 0.484 123.522 122.820 0.362 0.000 2.319 40 A HA 0.827 5.143 4.320 -0.006 0.000 0.310 40 A C -1.352 176.351 177.584 0.198 0.000 1.152 40 A CA -0.459 51.713 52.037 0.225 0.000 0.783 40 A CB 0.669 19.784 19.000 0.191 0.000 1.184 40 A HN 0.975 nan 8.150 nan 0.000 0.474 41 A N 2.903 125.807 122.820 0.141 0.000 2.277 41 A HA 0.574 4.891 4.320 -0.006 0.000 0.318 41 A C 0.085 177.723 177.584 0.089 0.000 1.339 41 A CA -0.578 51.521 52.037 0.103 0.000 0.875 41 A CB 0.199 19.250 19.000 0.085 0.000 1.158 41 A HN 0.830 nan 8.150 nan 0.000 0.514 42 K N 3.337 123.827 120.400 0.149 0.000 2.368 42 K HA 0.424 4.740 4.320 -0.006 0.000 0.282 42 K C -0.921 175.666 176.600 -0.021 0.000 1.035 42 K CA 0.076 56.414 56.287 0.084 0.000 0.973 42 K CB 0.243 32.844 32.500 0.169 0.000 0.957 42 K HN 0.651 nan 8.250 nan 0.000 0.474 43 I N 6.971 127.469 120.570 -0.119 0.000 2.420 43 I HA 0.271 4.437 4.170 -0.006 0.000 0.282 43 I C -0.156 175.866 176.117 -0.159 0.000 1.019 43 I CA -0.701 60.422 61.300 -0.295 0.000 1.130 43 I CB 1.033 38.738 38.000 -0.490 0.000 1.262 43 I HN 0.565 nan 8.210 nan 0.000 0.454 44 I N 5.270 125.829 120.570 -0.019 0.000 3.062 44 I HA 0.379 4.546 4.170 -0.006 0.000 0.318 44 I C 0.191 176.444 176.117 0.228 0.000 1.026 44 I CA -0.596 60.765 61.300 0.102 0.000 1.096 44 I CB 1.690 39.784 38.000 0.156 0.000 1.348 44 I HN 0.622 nan 8.210 nan 0.000 0.543 45 N N 0.936 119.787 118.700 0.251 0.000 2.469 45 N HA 0.515 5.251 4.740 -0.006 0.000 0.286 45 N C -1.556 174.061 175.510 0.179 0.000 1.275 45 N CA -0.519 52.720 53.050 0.315 0.000 0.790 45 N CB 2.263 40.922 38.487 0.287 0.000 1.446 45 N HN 0.674 nan 8.380 nan 0.000 0.501 46 T N 1.575 116.181 114.554 0.087 0.000 2.861 46 T HA 0.275 4.621 4.350 -0.006 0.000 0.287 46 T C 0.191 174.878 174.700 -0.023 0.000 1.003 46 T CA -0.524 61.565 62.100 -0.020 0.000 0.977 46 T CB 1.614 70.423 68.868 -0.099 0.000 0.996 46 T HN 0.303 nan 8.240 nan 0.000 0.448 47 K N 1.871 122.258 120.400 -0.022 0.000 2.426 47 K HA 0.126 4.442 4.320 -0.006 0.000 0.193 47 K C 0.020 176.626 176.600 0.010 0.000 1.028 47 K CA 0.165 56.432 56.287 -0.033 0.000 1.047 47 K CB 0.393 32.870 32.500 -0.037 0.000 0.821 47 K HN 0.129 nan 8.250 nan 0.000 0.513 48 K N 2.686 123.107 120.400 0.037 0.000 2.349 48 K HA 0.127 4.443 4.320 -0.006 0.000 0.289 48 K C 0.212 176.871 176.600 0.097 0.000 1.064 48 K CA -0.211 56.114 56.287 0.062 0.000 0.947 48 K CB 0.746 33.284 32.500 0.063 0.000 1.007 48 K HN 0.209 nan 8.250 nan 0.000 0.478 49 L N -0.001 121.296 121.223 0.123 0.000 2.417 49 L HA 0.227 4.563 4.340 -0.006 0.000 0.268 49 L C 0.161 177.092 176.870 0.101 0.000 1.158 49 L CA -0.448 54.456 54.840 0.108 0.000 0.819 49 L CB 0.791 42.923 42.059 0.121 0.000 1.112 49 L HN 0.315 nan 8.230 nan 0.000 0.458 50 S N 2.619 118.362 115.700 0.073 0.000 2.563 50 S HA 0.197 4.663 4.470 -0.006 0.000 0.294 50 S C 1.262 175.910 174.600 0.079 0.000 1.279 50 S CA 0.150 58.382 58.200 0.054 0.000 1.069 50 S CB 0.638 63.864 63.200 0.044 0.000 0.828 50 S HN 1.187 nan 8.310 nan 0.000 0.497 51 A N 4.007 126.847 122.820 0.034 0.000 5.031 51 A HA -0.374 3.943 4.320 -0.006 0.000 0.368 51 A C 1.870 179.524 177.584 0.116 0.000 1.508 51 A CA 2.387 54.445 52.037 0.035 0.000 0.731 51 A CB -1.245 17.767 19.000 0.019 0.000 1.511 51 A HN 0.840 nan 8.150 nan 0.000 0.424 52 R N -0.382 120.171 120.500 0.087 0.000 2.275 52 R HA -0.028 4.308 4.340 -0.006 0.000 0.199 52 R C 1.206 177.558 176.300 0.085 0.000 0.989 52 R CA 1.137 57.291 56.100 0.090 0.000 1.016 52 R CB -0.314 30.019 30.300 0.055 0.000 0.918 52 R HN 0.709 nan 8.270 nan 0.000 0.473 53 D N 0.323 120.776 120.400 0.090 0.000 2.117 53 D HA -0.213 4.423 4.640 -0.006 0.000 0.197 53 D C 1.335 177.691 176.300 0.093 0.000 0.987 53 D CA 1.110 55.156 54.000 0.076 0.000 0.829 53 D CB -0.286 40.559 40.800 0.076 0.000 0.961 53 D HN 0.232 nan 8.370 nan 0.000 0.460 54 F N 1.169 121.108 119.950 -0.018 0.000 2.171 54 F HA -0.132 4.391 4.527 -0.007 0.000 0.300 54 F C 2.236 178.009 175.800 -0.045 0.000 1.090 54 F CA 1.188 59.165 58.000 -0.038 0.000 1.293 54 F CB 0.010 38.986 39.000 -0.040 0.000 1.013 54 F HN -0.115 nan 8.300 nan 0.000 0.486 55 Q N 0.203 120.086 119.800 0.137 0.000 2.488 55 Q HA -0.122 4.214 4.340 -0.006 0.000 0.211 55 Q C 1.613 177.592 176.000 -0.035 0.000 0.967 55 Q CA 0.729 56.562 55.803 0.050 0.000 0.926 55 Q CB 0.039 28.833 28.738 0.092 0.000 0.992 55 Q HN 0.449 nan 8.270 nan 0.000 0.506 56 K N -0.492 119.878 120.400 -0.049 0.000 2.262 56 K HA 0.044 4.361 4.320 -0.006 0.000 0.200 56 K C 1.702 178.237 176.600 -0.108 0.000 1.049 56 K CA 0.406 56.660 56.287 -0.056 0.000 0.979 56 K CB 0.362 32.846 32.500 -0.028 0.000 0.773 56 K HN 0.236 nan 8.250 nan 0.000 0.474 57 L N 0.361 121.464 121.223 -0.200 0.000 2.307 57 L HA 0.004 4.340 4.340 -0.006 0.000 0.211 57 L C 2.296 178.979 176.870 -0.312 0.000 1.099 57 L CA 0.424 55.106 54.840 -0.263 0.000 0.816 57 L CB -0.329 41.505 42.059 -0.376 0.000 0.952 57 L HN 0.098 nan 8.230 nan 0.000 0.455 58 E N 1.639 121.624 120.200 -0.359 0.000 2.026 58 E HA -0.305 4.041 4.350 -0.006 0.000 0.206 58 E C 2.272 178.792 176.600 -0.134 0.000 1.028 58 E CA 1.952 58.209 56.400 -0.238 0.000 0.845 58 E CB -0.188 29.433 29.700 -0.132 0.000 0.772 58 E HN 0.174 nan 8.360 nan 0.000 0.462 59 R N 0.193 120.637 120.500 -0.094 0.000 2.097 59 R HA -0.255 4.082 4.340 -0.006 0.000 0.236 59 R C 2.553 178.814 176.300 -0.066 0.000 1.135 59 R CA 2.203 58.267 56.100 -0.061 0.000 0.934 59 R CB -0.547 29.729 30.300 -0.041 0.000 0.846 59 R HN 0.488 nan 8.270 nan 0.000 0.431 60 E N -0.423 119.735 120.200 -0.070 0.000 2.097 60 E HA -0.227 4.120 4.350 -0.006 0.000 0.196 60 E C 1.739 178.304 176.600 -0.060 0.000 1.000 60 E CA 1.475 57.845 56.400 -0.050 0.000 0.804 60 E CB -0.144 29.533 29.700 -0.038 0.000 0.740 60 E HN 0.492 nan 8.360 nan 0.000 0.454 61 A N 1.783 124.557 122.820 -0.076 0.000 1.898 61 A HA -0.191 4.125 4.320 -0.006 0.000 0.216 61 A C 2.230 179.766 177.584 -0.079 0.000 1.181 61 A CA 1.526 53.526 52.037 -0.062 0.000 0.620 61 A CB -0.681 18.274 19.000 -0.074 0.000 0.819 61 A HN 0.365 nan 8.150 nan 0.000 0.442 62 R N 0.232 120.687 120.500 -0.075 0.000 2.119 62 R HA -0.196 4.140 4.340 -0.006 0.000 0.246 62 R C 1.824 178.074 176.300 -0.084 0.000 1.146 62 R CA 2.211 58.271 56.100 -0.066 0.000 0.962 62 R CB -0.609 29.661 30.300 -0.051 0.000 0.863 62 R HN 0.536 nan 8.270 nan 0.000 0.442 63 I N 0.780 121.289 120.570 -0.101 0.000 2.099 63 I HA -0.359 3.807 4.170 -0.006 0.000 0.239 63 I C 2.527 178.511 176.117 -0.222 0.000 1.066 63 I CA 1.562 62.778 61.300 -0.139 0.000 1.324 63 I CB -0.601 37.317 38.000 -0.137 0.000 1.037 63 I HN 0.369 nan 8.210 nan 0.000 0.401 64 C N 0.260 119.386 119.300 -0.291 0.000 2.409 64 C HA -0.130 4.327 4.460 -0.006 0.000 0.288 64 C C 2.756 177.629 174.990 -0.195 0.000 1.395 64 C CA 0.480 59.295 59.018 -0.338 0.000 1.792 64 C CB -1.687 25.933 27.740 -0.201 0.000 1.847 64 C HN 0.461 nan 8.230 nan 0.000 0.534 65 R N 1.033 121.445 120.500 -0.147 0.000 2.240 65 R HA 0.015 4.351 4.340 -0.006 0.000 0.203 65 R C 1.887 178.148 176.300 -0.064 0.000 1.011 65 R CA 0.600 56.634 56.100 -0.110 0.000 1.007 65 R CB -0.009 30.235 30.300 -0.092 0.000 0.911 65 R HN 0.540 nan 8.270 nan 0.000 0.468 66 K N -0.073 120.288 120.400 -0.064 0.000 2.361 66 K HA 0.078 4.395 4.320 -0.006 0.000 0.196 66 K C 0.067 176.690 176.600 0.038 0.000 1.039 66 K CA 0.404 56.676 56.287 -0.025 0.000 1.001 66 K CB 0.394 32.865 32.500 -0.048 0.000 0.795 66 K HN 0.122 nan 8.250 nan 0.000 0.495 67 L N 2.899 124.137 121.223 0.025 0.000 2.314 67 L HA 0.178 4.514 4.340 -0.006 0.000 0.275 67 L C -0.473 176.478 176.870 0.135 0.000 1.068 67 L CA -0.429 54.520 54.840 0.183 0.000 0.894 67 L CB 0.813 42.902 42.059 0.050 0.000 1.275 67 L HN -0.052 nan 8.230 nan 0.000 0.432 68 Q N 3.885 123.798 119.800 0.187 0.000 2.506 68 Q HA 0.362 4.698 4.340 -0.006 0.000 0.242 68 Q C -0.977 174.961 176.000 -0.105 0.000 1.060 68 Q CA -0.099 55.726 55.803 0.038 0.000 0.826 68 Q CB 1.688 30.458 28.738 0.054 0.000 1.169 68 Q HN 0.480 nan 8.270 nan 0.000 0.521 69 H N 1.898 120.794 119.070 -0.290 0.000 2.930 69 H HA 0.253 4.806 4.556 -0.006 0.000 0.371 69 H C -2.223 172.991 175.328 -0.190 0.000 1.169 69 H CA -1.720 54.070 56.048 -0.430 0.000 1.157 69 H CB 2.675 31.909 29.762 -0.879 0.000 1.789 69 H HN -0.002 nan 8.280 nan 0.000 0.547 70 P HA -0.102 nan 4.420 nan 0.000 0.216 70 P C 0.134 177.399 177.300 -0.059 0.000 1.150 70 P CA 1.430 64.367 63.100 -0.272 0.000 0.837 70 P CB 0.300 31.783 31.700 -0.362 0.000 0.786 71 N N -1.181 117.591 118.700 0.120 0.000 2.313 71 N HA 0.154 4.890 4.740 -0.006 0.000 0.207 71 N C -0.039 175.568 175.510 0.161 0.000 1.141 71 N CA 0.220 53.367 53.050 0.161 0.000 0.830 71 N CB -0.140 38.453 38.487 0.177 0.000 1.008 71 N HN 0.194 nan 8.380 nan 0.000 0.481 72 I N 0.728 121.396 120.570 0.164 0.000 2.418 72 I HA 0.230 4.396 4.170 -0.006 0.000 0.287 72 I C -0.108 176.088 176.117 0.131 0.000 1.008 72 I CA -0.955 60.450 61.300 0.175 0.000 1.104 72 I CB 2.527 40.645 38.000 0.197 0.000 1.264 72 I HN -0.134 nan 8.210 nan 0.000 0.438 73 V N 7.973 127.978 119.914 0.152 0.000 2.529 73 V HA -0.124 3.992 4.120 -0.006 0.000 0.249 73 V C 0.358 176.529 176.094 0.128 0.000 1.021 73 V CA 0.509 62.885 62.300 0.128 0.000 1.203 73 V CB -0.506 31.380 31.823 0.104 0.000 1.136 73 V HN 0.549 nan 8.190 nan 0.000 0.474 74 R N 4.626 125.126 120.500 -0.001 0.000 2.537 74 R HA 0.203 4.539 4.340 -0.006 0.000 0.280 74 R C -0.389 175.679 176.300 -0.386 0.000 1.058 74 R CA -0.707 55.274 56.100 -0.198 0.000 1.057 74 R CB 0.356 30.469 30.300 -0.310 0.000 0.973 74 R HN 0.275 nan 8.270 nan 0.000 0.438 75 L N 3.332 124.323 121.223 -0.386 0.000 2.290 75 L HA 0.153 4.489 4.340 -0.006 0.000 0.284 75 L C 0.337 176.818 176.870 -0.650 0.000 1.078 75 L CA 0.255 54.674 54.840 -0.702 0.000 0.815 75 L CB 0.647 42.347 42.059 -0.598 0.000 1.162 75 L HN 0.608 nan 8.230 nan 0.000 0.435 76 H N 1.942 120.727 119.070 -0.475 0.000 2.422 76 H HA 0.330 4.882 4.556 -0.006 0.000 0.303 76 H C -0.362 174.784 175.328 -0.303 0.000 1.033 76 H CA 0.190 56.017 56.048 -0.370 0.000 1.335 76 H CB 0.717 30.176 29.762 -0.505 0.000 1.458 76 H HN 0.579 nan 8.280 nan 0.000 0.556 77 D N -0.440 119.813 120.400 -0.244 0.000 2.756 77 D HA 0.234 4.870 4.640 -0.006 0.000 0.226 77 D C -1.081 175.087 176.300 -0.219 0.000 1.186 77 D CA -0.383 53.509 54.000 -0.180 0.000 0.845 77 D CB 2.599 43.343 40.800 -0.093 0.000 1.610 77 D HN -0.017 nan 8.370 nan 0.000 0.465 78 S N 2.485 118.106 115.700 -0.132 0.000 2.519 78 S HA 0.758 5.225 4.470 -0.006 0.000 0.309 78 S C -1.013 173.526 174.600 -0.102 0.000 1.100 78 S CA -0.610 57.531 58.200 -0.098 0.000 1.059 78 S CB 0.245 63.445 63.200 0.000 0.000 1.008 78 S HN 0.384 nan 8.310 nan 0.000 0.478 79 I N 3.596 124.038 120.570 -0.214 0.000 2.534 79 I HA 0.315 4.481 4.170 -0.006 0.000 0.288 79 I C -0.889 175.047 176.117 -0.300 0.000 1.077 79 I CA -0.689 60.505 61.300 -0.177 0.000 1.051 79 I CB 2.303 40.239 38.000 -0.106 0.000 1.234 79 I HN 0.523 nan 8.210 nan 0.000 0.425 80 Q N 5.943 125.674 119.800 -0.115 0.000 2.303 80 Q HA 0.299 4.636 4.340 -0.006 0.000 0.257 80 Q C -0.279 175.774 176.000 0.088 0.000 0.941 80 Q CA 0.042 55.875 55.803 0.051 0.000 0.931 80 Q CB 1.249 30.112 28.738 0.209 0.000 1.215 80 Q HN 0.504 nan 8.270 nan 0.000 0.437 81 E N 2.725 123.028 120.200 0.170 0.000 3.388 81 E HA 0.117 4.464 4.350 -0.006 0.000 0.402 81 E C 0.143 176.797 176.600 0.089 0.000 0.387 81 E CA 0.092 56.572 56.400 0.134 0.000 2.276 81 E CB 0.217 30.071 29.700 0.257 0.000 2.207 81 E HN 0.739 nan 8.360 nan 0.000 0.469 82 E N 0.501 120.737 120.200 0.059 0.000 2.062 82 E HA -0.012 4.334 4.350 -0.006 0.000 0.196 82 E C 1.834 178.377 176.600 -0.094 0.000 0.949 82 E CA 0.846 57.224 56.400 -0.037 0.000 0.889 82 E CB 0.063 29.713 29.700 -0.084 0.000 0.928 82 E HN 0.214 nan 8.360 nan 0.000 0.476 83 S N -0.272 115.270 115.700 -0.264 0.000 2.512 83 S HA 0.215 4.681 4.470 -0.006 0.000 0.216 83 S C 0.351 174.843 174.600 -0.180 0.000 1.006 83 S CA -0.453 57.563 58.200 -0.306 0.000 0.915 83 S CB 0.047 62.966 63.200 -0.469 0.000 0.824 83 S HN 0.030 nan 8.310 nan 0.000 0.497 84 F N 1.594 121.617 119.950 0.122 0.000 2.425 84 F HA 0.578 5.101 4.527 -0.006 0.000 0.331 84 F C 0.533 176.449 175.800 0.193 0.000 1.085 84 F CA -1.196 56.859 58.000 0.092 0.000 1.028 84 F CB 0.851 39.846 39.000 -0.008 0.000 1.177 84 F HN 0.126 nan 8.300 nan 0.000 0.487 85 H N 1.181 120.390 119.070 0.232 0.000 2.492 85 H HA 0.445 4.998 4.556 -0.005 0.000 0.345 85 H C -1.626 173.718 175.328 0.027 0.000 1.136 85 H CA -0.692 55.502 56.048 0.242 0.000 1.202 85 H CB 1.038 30.971 29.762 0.285 0.000 1.524 85 H HN 0.414 nan 8.280 nan 0.000 0.506 86 Y N 4.152 124.347 120.300 -0.174 0.000 2.364 86 Y HA 0.401 4.948 4.550 -0.006 0.000 0.340 86 Y C -0.762 175.050 175.900 -0.147 0.000 0.975 86 Y CA -0.893 57.145 58.100 -0.104 0.000 1.089 86 Y CB 1.325 39.713 38.460 -0.120 0.000 1.192 86 Y HN 0.414 nan 8.280 nan 0.000 0.454 87 L N 5.185 126.432 121.223 0.040 0.000 2.377 87 L HA 0.497 4.833 4.340 -0.006 0.000 0.270 87 L C -0.932 175.793 176.870 -0.242 0.000 0.991 87 L CA -0.601 54.171 54.840 -0.113 0.000 0.851 87 L CB 1.718 43.816 42.059 0.065 0.000 1.218 87 L HN 0.510 nan 8.230 nan 0.000 0.420 88 V N 4.255 123.906 119.914 -0.438 0.000 2.389 88 V HA 0.274 4.391 4.120 -0.006 0.000 0.264 88 V C -0.633 175.110 176.094 -0.585 0.000 1.049 88 V CA 0.220 62.252 62.300 -0.446 0.000 0.932 88 V CB 0.452 31.926 31.823 -0.582 0.000 1.011 88 V HN 0.407 nan 8.190 nan 0.000 0.475 89 F N 2.728 122.554 119.950 -0.206 0.000 2.523 89 F HA 0.286 4.810 4.527 -0.006 0.000 0.329 89 F C 0.764 176.516 175.800 -0.080 0.000 1.061 89 F CA -0.853 57.034 58.000 -0.189 0.000 0.967 89 F CB 1.048 39.992 39.000 -0.092 0.000 1.218 89 F HN 0.384 nan 8.300 nan 0.000 0.480 90 D N 1.456 121.952 120.400 0.161 0.000 2.515 90 D HA 0.027 4.664 4.640 -0.006 0.000 0.232 90 D C -0.592 175.886 176.300 0.298 0.000 1.157 90 D CA 0.406 54.587 54.000 0.301 0.000 0.871 90 D CB 0.621 41.548 40.800 0.212 0.000 1.200 90 D HN 0.196 nan 8.370 nan 0.000 0.466 91 L N 3.634 125.051 121.223 0.323 0.000 2.272 91 L HA 0.411 4.747 4.340 -0.006 0.000 0.289 91 L C -1.032 175.923 176.870 0.142 0.000 1.032 91 L CA -0.259 54.712 54.840 0.218 0.000 0.810 91 L CB 0.932 43.119 42.059 0.214 0.000 1.205 91 L HN 0.240 nan 8.230 nan 0.000 0.422 92 V N 5.761 125.735 119.914 0.099 0.000 2.656 92 V HA 0.431 4.547 4.120 -0.006 0.000 0.307 92 V C 0.045 176.169 176.094 0.050 0.000 1.051 92 V CA -0.129 62.213 62.300 0.070 0.000 0.893 92 V CB 2.398 34.255 31.823 0.058 0.000 0.999 92 V HN 0.857 nan 8.190 nan 0.000 0.426 93 T N 0.594 115.174 114.554 0.042 0.000 2.954 93 T HA 0.084 4.431 4.350 -0.006 0.000 0.252 93 T C 1.450 176.166 174.700 0.027 0.000 0.983 93 T CA -0.018 62.102 62.100 0.033 0.000 0.941 93 T CB 0.321 69.208 68.868 0.031 0.000 1.141 93 T HN 0.524 nan 8.240 nan 0.000 0.500 94 G N 2.017 110.834 108.800 0.028 0.000 2.653 94 G HA2 0.335 4.292 3.960 -0.006 0.000 0.212 94 G HA3 0.335 4.292 3.960 -0.006 0.000 0.212 94 G C 0.905 175.823 174.900 0.030 0.000 1.138 94 G CA 0.136 45.252 45.100 0.026 0.000 0.782 94 G HN 0.701 nan 8.290 nan 0.000 0.535 95 G N -0.378 108.439 108.800 0.030 0.000 2.698 95 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.233 95 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.233 95 G C -0.199 174.725 174.900 0.039 0.000 1.352 95 G CA -0.228 44.892 45.100 0.033 0.000 0.879 95 G HN 0.513 nan 8.290 nan 0.000 0.567 96 E N -0.495 119.737 120.200 0.053 0.000 2.373 96 E HA 0.361 4.708 4.350 -0.006 0.000 0.263 96 E C 1.436 178.090 176.600 0.088 0.000 1.073 96 E CA -0.329 56.111 56.400 0.066 0.000 0.894 96 E CB 1.356 31.108 29.700 0.087 0.000 1.008 96 E HN 0.558 nan 8.360 nan 0.000 0.420 97 L N 2.633 123.900 121.223 0.072 0.000 2.141 97 L HA -0.095 4.242 4.340 -0.006 0.000 0.209 97 L C 1.772 178.678 176.870 0.061 0.000 1.094 97 L CA 1.411 56.285 54.840 0.056 0.000 0.763 97 L CB -0.477 41.588 42.059 0.010 0.000 0.908 97 L HN 0.687 nan 8.230 nan 0.000 0.437 98 F N 0.953 120.883 119.950 -0.033 0.000 2.065 98 F HA -0.299 4.224 4.527 -0.006 0.000 0.298 98 F C 2.288 178.085 175.800 -0.005 0.000 1.112 98 F CA 2.382 60.368 58.000 -0.023 0.000 1.212 98 F CB -0.239 38.752 39.000 -0.015 0.000 0.975 98 F HN 0.241 nan 8.300 nan 0.000 0.476 99 E N -0.386 119.969 120.200 0.258 0.000 2.058 99 E HA -0.300 4.047 4.350 -0.006 0.000 0.194 99 E C 1.807 178.419 176.600 0.020 0.000 0.997 99 E CA 1.666 58.154 56.400 0.146 0.000 0.801 99 E CB -0.489 29.302 29.700 0.153 0.000 0.746 99 E HN 0.485 nan 8.360 nan 0.000 0.450 100 D N 0.150 120.574 120.400 0.040 0.000 2.309 100 D HA -0.104 4.532 4.640 -0.006 0.000 0.212 100 D C 1.640 177.979 176.300 0.065 0.000 0.968 100 D CA 0.727 54.762 54.000 0.058 0.000 0.882 100 D CB 0.107 40.975 40.800 0.113 0.000 0.918 100 D HN 0.163 nan 8.370 nan 0.000 0.503 101 I N 0.082 120.618 120.570 -0.056 0.000 2.585 101 I HA -0.076 4.090 4.170 -0.006 0.000 0.254 101 I C 2.179 178.200 176.117 -0.159 0.000 1.129 101 I CA 0.381 61.607 61.300 -0.123 0.000 1.455 101 I CB -0.243 37.574 38.000 -0.305 0.000 1.111 101 I HN 0.038 nan 8.210 nan 0.000 0.433 102 V N 0.410 120.173 119.914 -0.251 0.000 2.515 102 V HA -0.141 3.975 4.120 -0.006 0.000 0.250 102 V C 2.643 178.689 176.094 -0.081 0.000 1.058 102 V CA 1.541 63.730 62.300 -0.185 0.000 1.064 102 V CB -0.222 31.486 31.823 -0.191 0.000 0.675 102 V HN 0.080 nan 8.190 nan 0.000 0.461 103 A N 2.464 125.250 122.820 -0.057 0.000 1.841 103 A HA -0.162 4.155 4.320 -0.006 0.000 0.216 103 A C 2.290 179.845 177.584 -0.048 0.000 1.199 103 A CA 2.174 54.190 52.037 -0.034 0.000 0.621 103 A CB -0.535 18.454 19.000 -0.019 0.000 0.835 103 A HN 0.532 nan 8.150 nan 0.000 0.445 104 R N -1.498 118.972 120.500 -0.050 0.000 2.317 104 R HA 0.190 4.527 4.340 -0.006 0.000 0.208 104 R C 0.442 176.657 176.300 -0.143 0.000 0.914 104 R CA 0.599 56.631 56.100 -0.114 0.000 1.060 104 R CB 0.043 30.254 30.300 -0.148 0.000 1.015 104 R HN 0.673 nan 8.270 nan 0.000 0.498 105 E N -0.880 119.294 120.200 -0.045 0.000 4.979 105 E HA -0.255 4.091 4.350 -0.006 0.000 0.189 105 E C -0.546 176.174 176.600 0.200 0.000 1.006 105 E CA 1.893 58.333 56.400 0.067 0.000 2.188 105 E CB -0.933 28.871 29.700 0.174 0.000 1.757 105 E HN 0.377 nan 8.360 nan 0.000 0.479 106 F N -2.427 117.502 119.950 -0.037 0.000 2.689 106 F HA 0.413 4.936 4.527 -0.006 0.000 0.314 106 F C -0.917 174.969 175.800 0.142 0.000 1.061 106 F CA -1.214 56.759 58.000 -0.045 0.000 1.013 106 F CB 0.247 39.129 39.000 -0.197 0.000 1.256 106 F HN -0.113 nan 8.300 nan 0.000 0.480 107 Y N 2.101 122.320 120.300 -0.135 0.000 2.357 107 Y HA 0.413 4.960 4.550 -0.006 0.000 0.340 107 Y C 1.343 177.180 175.900 -0.105 0.000 1.260 107 Y CA -0.268 57.730 58.100 -0.170 0.000 1.425 107 Y CB 1.111 39.525 38.460 -0.077 0.000 1.326 107 Y HN 0.849 nan 8.280 nan 0.000 0.580 108 S N 0.207 115.889 115.700 -0.031 0.000 2.614 108 S HA 0.076 4.542 4.470 -0.006 0.000 0.265 108 S C 0.613 175.249 174.600 0.060 0.000 1.303 108 S CA -0.794 57.404 58.200 -0.004 0.000 1.000 108 S CB 1.182 64.329 63.200 -0.089 0.000 0.935 108 S HN 0.740 nan 8.310 nan 0.000 0.551 109 E N 1.027 121.269 120.200 0.070 0.000 2.110 109 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 109 E C 2.298 178.826 176.600 -0.120 0.000 0.988 109 E CA 1.241 57.718 56.400 0.129 0.000 0.804 109 E CB -0.514 29.322 29.700 0.226 0.000 0.745 109 E HN 0.781 nan 8.360 nan 0.000 0.458 110 A N 2.233 124.965 122.820 -0.147 0.000 1.845 110 A HA -0.231 4.085 4.320 -0.006 0.000 0.215 110 A C 1.872 179.372 177.584 -0.141 0.000 1.195 110 A CA 1.851 53.762 52.037 -0.210 0.000 0.616 110 A CB -0.487 18.414 19.000 -0.165 0.000 0.832 110 A HN 0.074 nan 8.150 nan 0.000 0.443 111 D N -0.166 120.178 120.400 -0.095 0.000 2.178 111 D HA -0.028 4.609 4.640 -0.006 0.000 0.201 111 D C 2.191 178.577 176.300 0.143 0.000 0.980 111 D CA 1.352 55.319 54.000 -0.054 0.000 0.842 111 D CB -0.321 40.321 40.800 -0.263 0.000 0.948 111 D HN 0.428 nan 8.370 nan 0.000 0.472 112 A N 0.568 123.495 122.820 0.178 0.000 1.855 112 A HA -0.165 4.151 4.320 -0.006 0.000 0.215 112 A C 2.322 179.982 177.584 0.127 0.000 1.191 112 A CA 2.092 54.282 52.037 0.255 0.000 0.613 112 A CB -0.836 18.337 19.000 0.288 0.000 0.829 112 A HN 0.243 nan 8.150 nan 0.000 0.442 113 S N -0.912 114.687 115.700 -0.168 0.000 2.365 113 S HA -0.319 4.147 4.470 -0.006 0.000 0.225 113 S C 2.038 176.578 174.600 -0.099 0.000 1.039 113 S CA 2.171 60.118 58.200 -0.422 0.000 1.033 113 S CB -0.611 62.020 63.200 -0.949 0.000 0.887 113 S HN 0.785 nan 8.310 nan 0.000 0.447 114 H N -0.065 118.926 119.070 -0.132 0.000 2.321 114 H HA -0.032 4.521 4.556 -0.006 0.000 0.300 114 H C 2.579 177.909 175.328 0.004 0.000 1.087 114 H CA 1.967 57.976 56.048 -0.065 0.000 1.319 114 H CB -1.056 28.662 29.762 -0.073 0.000 1.379 114 H HN 0.521 nan 8.280 nan 0.000 0.501 115 C N -0.535 118.774 119.300 0.015 0.000 2.425 115 C HA -0.059 4.398 4.460 -0.006 0.000 0.277 115 C C 2.749 177.708 174.990 -0.052 0.000 1.280 115 C CA 1.005 60.018 59.018 -0.008 0.000 1.744 115 C CB -1.387 26.457 27.740 0.173 0.000 1.989 115 C HN 0.693 nan 8.230 nan 0.000 0.491 116 I N 0.753 121.328 120.570 0.008 0.000 2.500 116 I HA -0.116 4.050 4.170 -0.006 0.000 0.252 116 I C 2.559 178.677 176.117 0.002 0.000 1.142 116 I CA 1.551 62.867 61.300 0.027 0.000 1.451 116 I CB -0.675 37.398 38.000 0.122 0.000 1.093 116 I HN 0.495 nan 8.210 nan 0.000 0.430 117 Q N -0.190 119.598 119.800 -0.021 0.000 2.226 117 Q HA -0.240 4.097 4.340 -0.006 0.000 0.204 117 Q C 1.957 177.919 176.000 -0.063 0.000 0.975 117 Q CA 1.465 57.252 55.803 -0.026 0.000 0.866 117 Q CB -0.054 28.661 28.738 -0.038 0.000 0.915 117 Q HN 0.586 nan 8.270 nan 0.000 0.440 118 Q N 0.161 119.879 119.800 -0.136 0.000 2.049 118 Q HA -0.091 4.246 4.340 -0.006 0.000 0.198 118 Q C 2.255 178.222 176.000 -0.056 0.000 0.971 118 Q CA 1.440 57.173 55.803 -0.116 0.000 0.833 118 Q CB -0.033 28.591 28.738 -0.190 0.000 0.896 118 Q HN 0.503 nan 8.270 nan 0.000 0.434 119 I N 0.934 121.466 120.570 -0.064 0.000 2.208 119 I HA -0.311 3.855 4.170 -0.006 0.000 0.245 119 I C 2.361 178.442 176.117 -0.058 0.000 1.097 119 I CA 1.089 62.350 61.300 -0.064 0.000 1.363 119 I CB -0.480 37.476 38.000 -0.073 0.000 1.051 119 I HN 0.162 nan 8.210 nan 0.000 0.413 120 L N 0.538 121.741 121.223 -0.033 0.000 1.990 120 L HA -0.264 4.073 4.340 -0.006 0.000 0.213 120 L C 2.630 179.483 176.870 -0.028 0.000 1.072 120 L CA 1.718 56.548 54.840 -0.017 0.000 0.755 120 L CB -0.579 41.492 42.059 0.020 0.000 0.889 120 L HN 0.255 nan 8.230 nan 0.000 0.432 121 E N -0.444 119.747 120.200 -0.015 0.000 2.118 121 E HA -0.235 4.111 4.350 -0.006 0.000 0.195 121 E C 2.277 178.798 176.600 -0.131 0.000 0.992 121 E CA 1.625 58.016 56.400 -0.014 0.000 0.804 121 E CB 0.014 29.752 29.700 0.063 0.000 0.741 121 E HN 0.534 nan 8.360 nan 0.000 0.458 122 S N 0.280 115.903 115.700 -0.128 0.000 2.345 122 S HA -0.134 4.333 4.470 -0.006 0.000 0.219 122 S C 1.993 176.508 174.600 -0.141 0.000 1.031 122 S CA 0.627 58.710 58.200 -0.196 0.000 0.984 122 S CB -0.255 62.909 63.200 -0.060 0.000 0.874 122 S HN 0.085 nan 8.310 nan 0.000 0.451 123 I N 3.488 123.965 120.570 -0.154 0.000 2.091 123 I HA -0.190 3.976 4.170 -0.006 0.000 0.239 123 I C 3.161 179.058 176.117 -0.366 0.000 1.061 123 I CA 1.339 62.463 61.300 -0.294 0.000 1.317 123 I CB -2.055 35.798 38.000 -0.245 0.000 1.031 123 I HN 0.456 nan 8.210 nan 0.000 0.401 124 A N 0.016 122.738 122.820 -0.163 0.000 1.896 124 A HA -0.350 3.966 4.320 -0.006 0.000 0.220 124 A C 2.419 179.982 177.584 -0.035 0.000 1.206 124 A CA 2.476 54.484 52.037 -0.048 0.000 0.647 124 A CB -1.537 17.471 19.000 0.013 0.000 0.828 124 A HN 0.546 nan 8.150 nan 0.000 0.455 125 Y N -0.060 120.127 120.300 -0.189 0.000 2.128 125 Y HA -0.292 4.254 4.550 -0.006 0.000 0.284 125 Y C 2.695 178.534 175.900 -0.101 0.000 1.154 125 Y CA 1.556 59.555 58.100 -0.168 0.000 1.149 125 Y CB -0.859 37.379 38.460 -0.371 0.000 0.976 125 Y HN 0.404 nan 8.280 nan 0.000 0.505 126 C N 0.173 119.431 119.300 -0.070 0.000 2.398 126 C HA -0.247 4.209 4.460 -0.006 0.000 0.276 126 C C 2.639 177.599 174.990 -0.050 0.000 1.222 126 C CA 1.596 60.568 59.018 -0.076 0.000 1.746 126 C CB -1.398 26.322 27.740 -0.034 0.000 2.039 126 C HN 0.656 nan 8.230 nan 0.000 0.470 127 H N 0.932 119.980 119.070 -0.036 0.000 2.326 127 H HA -0.059 4.493 4.556 -0.006 0.000 0.301 127 H C 2.503 177.790 175.328 -0.068 0.000 1.081 127 H CA 1.917 57.945 56.048 -0.034 0.000 1.334 127 H CB -1.063 28.697 29.762 -0.003 0.000 1.385 127 H HN 0.593 nan 8.280 nan 0.000 0.504 128 S N 0.193 115.913 115.700 0.032 0.000 2.584 128 S HA -0.060 4.406 4.470 -0.006 0.000 0.240 128 S C 1.080 175.611 174.600 -0.116 0.000 0.975 128 S CA 0.652 58.832 58.200 -0.034 0.000 0.949 128 S CB -0.227 62.951 63.200 -0.037 0.000 0.761 128 S HN 0.391 nan 8.310 nan 0.000 0.536 129 N N 0.226 118.835 118.700 -0.152 0.000 2.241 129 N HA 0.222 4.958 4.740 -0.006 0.000 0.238 129 N C 0.765 176.224 175.510 -0.085 0.000 1.244 129 N CA 0.399 53.341 53.050 -0.180 0.000 0.880 129 N CB 1.070 39.340 38.487 -0.363 0.000 1.179 129 N HN 0.571 nan 8.380 nan 0.000 0.513 130 G N 1.359 110.142 108.800 -0.029 0.000 2.155 130 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.257 130 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.257 130 G C -0.036 174.871 174.900 0.012 0.000 0.983 130 G CA -0.004 45.092 45.100 -0.007 0.000 0.676 130 G HN 0.249 nan 8.290 nan 0.000 0.528 131 I N 0.564 121.163 120.570 0.048 0.000 2.377 131 I HA 0.518 4.684 4.170 -0.006 0.000 0.293 131 I C 0.531 176.761 176.117 0.188 0.000 0.987 131 I CA -1.136 60.214 61.300 0.083 0.000 1.185 131 I CB 1.622 39.670 38.000 0.081 0.000 1.341 131 I HN -0.058 nan 8.210 nan 0.000 0.455 132 V N 5.899 125.892 119.914 0.130 0.000 2.495 132 V HA 0.236 4.352 4.120 -0.006 0.000 0.298 132 V C 0.972 177.137 176.094 0.118 0.000 1.031 132 V CA -0.500 61.899 62.300 0.164 0.000 0.871 132 V CB 2.393 34.236 31.823 0.034 0.000 0.988 132 V HN 0.601 nan 8.190 nan 0.000 0.432 133 H N 6.893 125.993 119.070 0.050 0.000 2.317 133 H HA 0.063 4.615 4.556 -0.006 0.000 0.304 133 H C 1.174 176.448 175.328 -0.091 0.000 1.067 133 H CA 1.781 57.798 56.048 -0.052 0.000 1.352 133 H CB 0.501 30.176 29.762 -0.145 0.000 1.398 133 H HN 0.715 nan 8.280 nan 0.000 0.510 134 R N -1.379 119.190 120.500 0.115 0.000 1.364 134 R HA -0.228 4.108 4.340 -0.006 0.000 0.054 134 R C 0.862 177.188 176.300 0.043 0.000 0.950 134 R CA 1.507 57.605 56.100 -0.004 0.000 1.972 134 R CB -1.666 28.576 30.300 -0.096 0.000 0.282 134 R HN 0.268 nan 8.270 nan 0.000 0.723 135 N N 1.882 120.677 118.700 0.158 0.000 2.623 135 N HA 0.099 4.835 4.740 -0.006 0.000 0.263 135 N C -0.945 174.546 175.510 -0.031 0.000 1.218 135 N CA -0.020 53.078 53.050 0.081 0.000 0.949 135 N CB 0.071 38.583 38.487 0.042 0.000 1.270 135 N HN 0.152 nan 8.380 nan 0.000 0.507 136 L N 1.837 122.957 121.223 -0.171 0.000 2.325 136 L HA 0.342 4.678 4.340 -0.006 0.000 0.284 136 L C -0.164 176.429 176.870 -0.461 0.000 1.089 136 L CA 0.157 54.734 54.840 -0.438 0.000 0.836 136 L CB -0.294 41.546 42.059 -0.366 0.000 1.184 136 L HN 0.292 nan 8.230 nan 0.000 0.444 137 K N 3.730 123.816 120.400 -0.523 0.000 2.548 137 K HA 0.598 4.915 4.320 -0.006 0.000 0.282 137 K C -2.754 173.613 176.600 -0.387 0.000 1.006 137 K CA -1.708 54.134 56.287 -0.742 0.000 0.892 137 K CB 0.779 32.741 32.500 -0.897 0.000 1.499 137 K HN -0.002 nan 8.250 nan 0.000 0.433 138 P HA -0.162 nan 4.420 nan 0.000 0.215 138 P C 0.114 177.420 177.300 0.010 0.000 1.153 138 P CA 1.455 64.526 63.100 -0.047 0.000 0.853 138 P CB 0.065 31.827 31.700 0.104 0.000 0.788 139 E N -1.244 118.962 120.200 0.011 0.000 2.510 139 E HA -0.091 4.255 4.350 -0.006 0.000 0.202 139 E C 0.836 177.385 176.600 -0.085 0.000 1.072 139 E CA 0.556 56.929 56.400 -0.043 0.000 0.883 139 E CB -0.760 28.842 29.700 -0.163 0.000 0.818 139 E HN 0.231 nan 8.360 nan 0.000 0.548 140 N N -0.413 118.215 118.700 -0.120 0.000 2.170 140 N HA 0.163 4.899 4.740 -0.006 0.000 0.222 140 N C -0.877 174.550 175.510 -0.139 0.000 1.218 140 N CA 0.004 52.969 53.050 -0.141 0.000 0.889 140 N CB 0.782 39.151 38.487 -0.196 0.000 1.083 140 N HN 0.084 nan 8.380 nan 0.000 0.520 141 L N 1.556 122.718 121.223 -0.103 0.000 2.287 141 L HA 0.505 4.841 4.340 -0.006 0.000 0.287 141 L C -0.436 176.418 176.870 -0.026 0.000 1.022 141 L CA -0.548 54.246 54.840 -0.076 0.000 0.814 141 L CB 1.613 43.622 42.059 -0.083 0.000 1.217 141 L HN -0.223 nan 8.230 nan 0.000 0.420 142 L N 4.258 125.474 121.223 -0.013 0.000 2.331 142 L HA 0.562 4.899 4.340 -0.006 0.000 0.275 142 L C -0.422 176.461 176.870 0.023 0.000 1.022 142 L CA -0.668 54.178 54.840 0.009 0.000 0.812 142 L CB 1.894 43.959 42.059 0.009 0.000 1.257 142 L HN 0.427 nan 8.230 nan 0.000 0.435 143 L N 1.316 122.559 121.223 0.032 0.000 2.322 143 L HA 0.456 4.793 4.340 -0.006 0.000 0.279 143 L C 1.140 178.032 176.870 0.037 0.000 1.036 143 L CA -0.201 54.663 54.840 0.039 0.000 0.807 143 L CB 1.742 43.828 42.059 0.044 0.000 1.226 143 L HN 0.825 nan 8.230 nan 0.000 0.433 144 A N 2.045 124.889 122.820 0.039 0.000 1.858 144 A HA -0.051 4.265 4.320 -0.006 0.000 0.216 144 A C 1.104 178.706 177.584 0.030 0.000 1.190 144 A CA 1.819 53.879 52.037 0.038 0.000 0.617 144 A CB -0.249 18.774 19.000 0.038 0.000 0.827 144 A HN 0.781 nan 8.150 nan 0.000 0.443 145 S N -2.920 112.793 115.700 0.023 0.000 2.819 145 S HA 0.567 5.034 4.470 -0.006 0.000 0.299 145 S C -0.424 174.181 174.600 0.008 0.000 1.192 145 S CA -0.541 57.667 58.200 0.013 0.000 0.847 145 S CB 1.002 64.204 63.200 0.004 0.000 1.224 145 S HN 0.105 nan 8.310 nan 0.000 0.537 146 K N 0.859 121.258 120.400 -0.003 0.000 2.577 146 K HA 0.520 4.837 4.320 -0.006 0.000 0.210 146 K C 0.634 177.214 176.600 -0.034 0.000 1.048 146 K CA 0.063 56.342 56.287 -0.014 0.000 1.188 146 K CB -0.062 32.429 32.500 -0.015 0.000 0.910 146 K HN 0.675 nan 8.250 nan 0.000 0.483 147 A N 1.097 123.900 122.820 -0.029 0.000 2.455 147 A HA 0.013 4.330 4.320 -0.006 0.000 0.244 147 A C 0.339 177.882 177.584 -0.069 0.000 1.099 147 A CA 0.129 52.139 52.037 -0.044 0.000 0.786 147 A CB 0.194 19.174 19.000 -0.034 0.000 1.051 147 A HN 0.152 nan 8.150 nan 0.000 0.508 148 K N 0.042 120.389 120.400 -0.089 0.000 2.758 148 K HA 0.434 4.750 4.320 -0.006 0.000 0.250 148 K C 0.612 177.129 176.600 -0.137 0.000 1.268 148 K CA 0.812 57.024 56.287 -0.125 0.000 1.228 148 K CB -0.465 31.955 32.500 -0.133 0.000 1.715 148 K HN 1.038 nan 8.250 nan 0.000 0.334 149 G N -0.509 108.226 108.800 -0.109 0.000 4.226 149 G HA2 0.008 3.964 3.960 -0.006 0.000 0.220 149 G HA3 0.008 3.964 3.960 -0.006 0.000 0.220 149 G C 0.067 174.971 174.900 0.008 0.000 0.817 149 G CA -0.184 44.835 45.100 -0.134 0.000 0.879 149 G HN 0.535 nan 8.290 nan 0.000 0.669 150 A N 0.687 123.516 122.820 0.015 0.000 2.613 150 A HA 0.562 4.879 4.320 -0.006 0.000 0.230 150 A C 1.164 178.807 177.584 0.098 0.000 1.051 150 A CA 1.119 53.182 52.037 0.043 0.000 0.754 150 A CB 0.070 19.085 19.000 0.025 0.000 0.979 150 A HN 1.922 nan 8.150 nan 0.000 0.510 151 A N 1.516 124.382 122.820 0.076 0.000 2.332 151 A HA 0.588 4.904 4.320 -0.006 0.000 0.258 151 A C -0.023 177.589 177.584 0.047 0.000 1.087 151 A CA -0.359 51.719 52.037 0.069 0.000 0.802 151 A CB 0.137 19.165 19.000 0.047 0.000 1.042 151 A HN 0.752 nan 8.150 nan 0.000 0.489 152 V N 1.558 121.486 119.914 0.023 0.000 2.513 152 V HA 0.387 4.503 4.120 -0.006 0.000 0.299 152 V C -0.502 175.604 176.094 0.019 0.000 1.035 152 V CA -0.786 61.523 62.300 0.015 0.000 0.889 152 V CB 1.857 33.675 31.823 -0.008 0.000 0.988 152 V HN 0.579 nan 8.190 nan 0.000 0.440 153 K N 5.291 125.704 120.400 0.022 0.000 2.316 153 K HA 0.538 4.854 4.320 -0.006 0.000 0.251 153 K C -1.328 175.285 176.600 0.021 0.000 0.934 153 K CA -1.047 55.264 56.287 0.040 0.000 0.802 153 K CB 2.921 35.454 32.500 0.055 0.000 1.171 153 K HN 0.256 nan 8.250 nan 0.000 0.426 154 L N 1.692 122.945 121.223 0.050 0.000 2.312 154 L HA 0.578 4.914 4.340 -0.006 0.000 0.281 154 L C -0.587 176.324 176.870 0.069 0.000 1.070 154 L CA 0.144 54.987 54.840 0.005 0.000 0.805 154 L CB 1.184 43.269 42.059 0.043 0.000 1.174 154 L HN 0.899 nan 8.230 nan 0.000 0.434 155 A N 3.023 125.808 122.820 -0.058 0.000 2.564 155 A HA 0.634 4.951 4.320 -0.006 0.000 0.288 155 A C -0.825 176.679 177.584 -0.133 0.000 1.164 155 A CA -0.213 51.821 52.037 -0.005 0.000 0.712 155 A CB 0.862 19.851 19.000 -0.019 0.000 1.303 155 A HN 0.741 nan 8.150 nan 0.000 0.418 156 D N -1.482 118.886 120.400 -0.054 0.000 4.161 156 D HA -0.151 4.485 4.640 -0.006 0.000 0.246 156 D C -0.784 175.338 176.300 -0.297 0.000 1.064 156 D CA 0.825 54.773 54.000 -0.086 0.000 1.187 156 D CB -1.465 39.288 40.800 -0.078 0.000 0.871 156 D HN 0.483 nan 8.370 nan 0.000 0.413 157 F N 1.062 120.912 119.950 -0.168 0.000 2.730 157 F HA 0.373 4.896 4.527 -0.006 0.000 0.295 157 F C 2.247 177.916 175.800 -0.218 0.000 1.143 157 F CA -0.085 57.735 58.000 -0.300 0.000 1.367 157 F CB 0.567 39.450 39.000 -0.195 0.000 0.970 157 F HN 0.406 nan 8.300 nan 0.000 0.514 158 G N 0.634 109.401 108.800 -0.055 0.000 2.469 158 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.220 158 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.220 158 G C 1.436 176.296 174.900 -0.066 0.000 1.136 158 G CA 0.831 45.903 45.100 -0.047 0.000 0.759 158 G HN 0.420 nan 8.290 nan 0.000 0.562 159 L N 0.529 121.679 121.223 -0.122 0.000 2.640 159 L HA 0.389 4.725 4.340 -0.006 0.000 0.230 159 L C 1.637 178.435 176.870 -0.120 0.000 1.123 159 L CA -0.377 54.397 54.840 -0.110 0.000 0.900 159 L CB -0.086 41.907 42.059 -0.110 0.000 1.146 159 L HN 0.213 nan 8.230 nan 0.000 0.484 160 A N 2.177 124.910 122.820 -0.145 0.000 2.520 160 A HA 0.370 4.686 4.320 -0.006 0.000 0.235 160 A C 0.056 177.626 177.584 -0.024 0.000 1.065 160 A CA 0.263 52.256 52.037 -0.073 0.000 0.764 160 A CB 0.042 19.090 19.000 0.081 0.000 1.002 160 A HN 0.369 nan 8.150 nan 0.000 0.502 161 I N -1.169 119.391 120.570 -0.016 0.000 2.894 161 I HA 0.592 4.759 4.170 -0.006 0.000 0.302 161 I C -0.560 175.543 176.117 -0.023 0.000 1.188 161 I CA -0.897 60.391 61.300 -0.021 0.000 1.014 161 I CB 2.345 40.323 38.000 -0.037 0.000 1.242 161 I HN 0.795 nan 8.210 nan 0.000 0.430 162 E N 6.273 126.462 120.200 -0.018 0.000 2.197 162 E HA 0.687 5.034 4.350 -0.006 0.000 0.281 162 E C -0.979 175.606 176.600 -0.024 0.000 0.995 162 E CA -0.774 55.615 56.400 -0.017 0.000 0.808 162 E CB 2.630 32.324 29.700 -0.010 0.000 1.093 162 E HN 0.802 nan 8.360 nan 0.000 0.394 163 V N -0.024 119.870 119.914 -0.033 0.000 3.147 163 V HA 0.446 4.562 4.120 -0.006 0.000 0.306 163 V C -1.217 174.874 176.094 -0.005 0.000 1.209 163 V CA -1.416 60.866 62.300 -0.031 0.000 1.023 163 V CB 2.260 33.999 31.823 -0.140 0.000 1.059 163 V HN 0.490 nan 8.190 nan 0.000 0.435 164 N N 1.781 120.495 118.700 0.023 0.000 2.418 164 N HA 0.168 4.905 4.740 -0.006 0.000 0.283 164 N C 0.194 175.714 175.510 0.018 0.000 1.267 164 N CA -0.224 52.838 53.050 0.020 0.000 0.975 164 N CB 0.065 38.570 38.487 0.030 0.000 1.167 164 N HN 0.753 nan 8.380 nan 0.000 0.581 165 D N -2.004 118.406 120.400 0.017 0.000 2.378 165 D HA -0.039 4.597 4.640 -0.006 0.000 0.227 165 D C -0.526 175.792 176.300 0.030 0.000 1.012 165 D CA 0.204 54.213 54.000 0.015 0.000 0.905 165 D CB -0.584 40.224 40.800 0.013 0.000 0.895 165 D HN 0.315 nan 8.370 nan 0.000 0.532 166 S N 0.627 116.354 115.700 0.045 0.000 2.452 166 S HA 0.177 4.644 4.470 -0.006 0.000 0.284 166 S C 0.086 174.741 174.600 0.091 0.000 1.171 166 S CA -0.823 57.409 58.200 0.054 0.000 1.064 166 S CB 1.357 64.583 63.200 0.043 0.000 0.967 166 S HN 0.114 nan 8.310 nan 0.000 0.484 167 E N 1.547 121.796 120.200 0.081 0.000 2.360 167 E HA 0.484 4.831 4.350 -0.006 0.000 0.269 167 E C 0.147 176.778 176.600 0.051 0.000 1.022 167 E CA -0.219 56.248 56.400 0.110 0.000 0.887 167 E CB 0.851 30.603 29.700 0.087 0.000 0.990 167 E HN 0.690 nan 8.360 nan 0.000 0.426 168 A N 3.440 126.259 122.820 -0.001 0.000 2.566 168 A HA 0.422 4.738 4.320 -0.006 0.000 0.291 168 A C -1.741 175.615 177.584 -0.380 0.000 1.278 168 A CA -0.772 51.093 52.037 -0.285 0.000 0.711 168 A CB 1.179 19.820 19.000 -0.597 0.000 1.332 168 A HN 0.773 nan 8.150 nan 0.000 0.478 169 W N 2.249 123.190 121.300 -0.598 0.000 2.227 169 W HA 0.413 5.069 4.660 -0.007 0.000 0.308 169 W C -1.256 174.981 176.519 -0.468 0.000 0.882 169 W CA -0.268 56.767 57.345 -0.516 0.000 1.707 169 W CB 0.044 29.345 29.460 -0.264 0.000 1.782 169 W HN 0.799 nan 8.180 nan 0.000 0.385 170 H N 3.262 121.854 119.070 -0.797 0.000 3.319 170 H HA 0.340 4.893 4.556 -0.006 0.000 0.213 170 H C 1.296 176.331 175.328 -0.488 0.000 1.782 170 H CA 1.069 56.841 56.048 -0.460 0.000 1.339 170 H CB -0.629 29.006 29.762 -0.212 0.000 1.651 170 H HN 0.541 nan 8.280 nan 0.000 0.622 171 G N 0.608 108.988 108.800 -0.700 0.000 2.796 171 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.226 171 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.226 171 G C -0.798 173.781 174.900 -0.536 0.000 1.381 171 G CA -0.356 44.484 45.100 -0.433 0.000 0.867 171 G HN 0.503 nan 8.290 nan 0.000 0.552 172 F N 0.874 120.684 119.950 -0.233 0.000 2.577 172 F HA 0.752 5.277 4.527 -0.004 0.000 0.344 172 F C 0.086 175.883 175.800 -0.005 0.000 1.145 172 F CA 0.613 58.559 58.000 -0.090 0.000 0.996 172 F CB 0.991 40.113 39.000 0.204 0.000 1.248 172 F HN 1.608 nan 8.300 nan 0.000 0.447 173 A N 3.723 126.230 122.820 -0.523 0.000 2.601 173 A HA 0.949 5.266 4.320 -0.006 0.000 0.291 173 A C -0.351 177.012 177.584 -0.368 0.000 1.075 173 A CA -0.295 51.498 52.037 -0.407 0.000 0.671 173 A CB 1.098 20.001 19.000 -0.162 0.000 1.277 173 A HN 2.008 nan 8.150 nan 0.000 0.417 174 G N -0.351 108.311 108.800 -0.231 0.000 2.361 174 G HA2 0.361 4.318 3.960 -0.006 0.000 0.331 174 G HA3 0.361 4.318 3.960 -0.006 0.000 0.331 174 G C -0.887 173.980 174.900 -0.054 0.000 1.324 174 G CA -0.421 44.601 45.100 -0.130 0.000 0.984 174 G HN 0.947 nan 8.290 nan 0.000 0.586 175 T N 2.853 117.434 114.554 0.045 0.000 2.771 175 T HA 0.446 4.792 4.350 -0.006 0.000 0.291 175 T C -2.473 172.323 174.700 0.159 0.000 0.954 175 T CA -1.169 61.007 62.100 0.128 0.000 1.045 175 T CB 1.178 70.179 68.868 0.221 0.000 0.917 175 T HN -0.057 nan 8.240 nan 0.000 0.484 176 P HA 0.095 nan 4.420 nan 0.000 0.264 176 P C 0.627 177.902 177.300 -0.042 0.000 1.229 176 P CA 0.273 63.370 63.100 -0.004 0.000 0.780 176 P CB 0.769 32.437 31.700 -0.053 0.000 0.808 177 G N 2.351 111.118 108.800 -0.055 0.000 3.006 177 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.195 177 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.195 177 G C 0.396 175.188 174.900 -0.180 0.000 1.034 177 G CA -0.321 44.691 45.100 -0.147 0.000 0.807 177 G HN 0.420 nan 8.290 nan 0.000 0.469 178 Y N 1.364 121.781 120.300 0.195 0.000 2.442 178 Y HA 0.574 5.120 4.550 -0.007 0.000 0.250 178 Y C 1.628 177.722 175.900 0.324 0.000 1.113 178 Y CA -0.575 57.675 58.100 0.249 0.000 1.273 178 Y CB 0.305 38.846 38.460 0.135 0.000 1.138 178 Y HN 0.140 nan 8.280 nan 0.000 0.522 179 L N 1.478 122.882 121.223 0.302 0.000 2.506 179 L HA -0.003 4.333 4.340 -0.006 0.000 0.281 179 L C 0.690 177.570 176.870 0.015 0.000 1.228 179 L CA 0.025 54.953 54.840 0.146 0.000 0.850 179 L CB 0.389 42.514 42.059 0.110 0.000 1.110 179 L HN 0.170 nan 8.230 nan 0.000 0.496 180 S N 1.872 117.441 115.700 -0.219 0.000 2.610 180 S HA 0.321 4.788 4.470 -0.006 0.000 0.273 180 S C -1.967 172.315 174.600 -0.529 0.000 1.274 180 S CA -1.402 56.370 58.200 -0.713 0.000 1.023 180 S CB 1.394 64.319 63.200 -0.458 0.000 0.962 180 S HN 0.384 nan 8.310 nan 0.000 0.523 181 P HA -0.219 nan 4.420 nan 0.000 0.214 181 P C 1.752 178.957 177.300 -0.158 0.000 1.163 181 P CA 1.450 64.311 63.100 -0.399 0.000 0.889 181 P CB -0.080 31.342 31.700 -0.463 0.000 0.790 182 E N 0.357 120.483 120.200 -0.124 0.000 2.219 182 E HA -0.183 4.163 4.350 -0.006 0.000 0.198 182 E C 1.750 178.500 176.600 0.250 0.000 0.998 182 E CA 1.431 57.869 56.400 0.063 0.000 0.818 182 E CB -1.115 28.649 29.700 0.107 0.000 0.741 182 E HN 0.302 nan 8.360 nan 0.000 0.477 183 V N 0.776 120.821 119.914 0.218 0.000 2.788 183 V HA -0.130 3.986 4.120 -0.006 0.000 0.251 183 V C 2.424 178.822 176.094 0.507 0.000 1.068 183 V CA 0.641 63.215 62.300 0.457 0.000 1.090 183 V CB -0.043 31.857 31.823 0.128 0.000 0.710 183 V HN 0.018 nan 8.190 nan 0.000 0.467 184 L N 0.604 121.986 121.223 0.264 0.000 2.313 184 L HA -0.049 4.288 4.340 -0.006 0.000 0.214 184 L C 1.495 178.407 176.870 0.069 0.000 1.119 184 L CA 0.981 55.940 54.840 0.198 0.000 0.809 184 L CB -0.355 41.781 42.059 0.127 0.000 0.933 184 L HN 0.197 nan 8.230 nan 0.000 0.449 185 K N 0.433 120.870 120.400 0.063 0.000 2.476 185 K HA 0.039 4.355 4.320 -0.006 0.000 0.196 185 K C 0.052 176.613 176.600 -0.064 0.000 1.025 185 K CA -0.181 56.097 56.287 -0.016 0.000 1.138 185 K CB 0.220 32.710 32.500 -0.017 0.000 0.860 185 K HN 0.048 nan 8.250 nan 0.000 0.515 186 K N 0.729 121.109 120.400 -0.034 0.000 2.960 186 K HA -0.197 4.119 4.320 -0.006 0.000 0.259 186 K C -0.536 175.844 176.600 -0.367 0.000 1.025 186 K CA 1.039 57.042 56.287 -0.475 0.000 0.756 186 K CB -1.971 30.090 32.500 -0.733 0.000 1.221 186 K HN 0.340 nan 8.250 nan 0.000 0.483 187 D N 0.747 121.182 120.400 0.059 0.000 2.398 187 D HA 0.263 4.899 4.640 -0.006 0.000 0.247 187 D C -2.146 174.313 176.300 0.264 0.000 1.227 187 D CA -1.568 52.488 54.000 0.094 0.000 0.980 187 D CB 0.458 41.319 40.800 0.102 0.000 1.106 187 D HN -0.033 nan 8.370 nan 0.000 0.493 188 P HA 0.189 nan 4.420 nan 0.000 0.279 188 P C -0.972 176.423 177.300 0.159 0.000 1.239 188 P CA -0.134 63.031 63.100 0.108 0.000 0.789 188 P CB 0.312 32.037 31.700 0.042 0.000 0.933 189 Y N -0.381 120.052 120.300 0.222 0.000 2.634 189 Y HA 0.878 5.424 4.550 -0.007 0.000 0.340 189 Y C -0.102 175.879 175.900 0.135 0.000 1.058 189 Y CA -1.302 56.885 58.100 0.145 0.000 1.081 189 Y CB 0.582 39.106 38.460 0.107 0.000 1.295 189 Y HN 0.379 nan 8.280 nan 0.000 0.487 190 S N -0.521 115.401 115.700 0.369 0.000 3.629 190 S HA 0.328 4.794 4.470 -0.006 0.000 0.319 190 S C 0.674 175.293 174.600 0.032 0.000 1.149 190 S CA -0.368 57.932 58.200 0.166 0.000 1.099 190 S CB 0.590 63.835 63.200 0.075 0.000 1.433 190 S HN 0.711 nan 8.310 nan 0.000 0.736 191 K N 1.329 121.655 120.400 -0.123 0.000 2.077 191 K HA -0.099 4.217 4.320 -0.006 0.000 0.213 191 K C -1.361 175.109 176.600 -0.216 0.000 1.051 191 K CA 2.307 58.369 56.287 -0.374 0.000 0.929 191 K CB -1.085 31.018 32.500 -0.662 0.000 0.715 191 K HN 0.343 nan 8.250 nan 0.000 0.451 192 P HA -0.130 nan 4.420 nan 0.000 0.231 192 P C 0.948 178.308 177.300 0.101 0.000 1.158 192 P CA 0.807 63.932 63.100 0.042 0.000 0.763 192 P CB -0.200 31.545 31.700 0.075 0.000 0.805 193 V N -2.574 117.360 119.914 0.034 0.000 2.568 193 V HA -0.237 3.880 4.120 -0.006 0.000 0.253 193 V C 1.212 177.379 176.094 0.123 0.000 1.072 193 V CA 1.809 64.116 62.300 0.012 0.000 1.084 193 V CB -0.356 31.338 31.823 -0.215 0.000 0.676 193 V HN -0.101 nan 8.190 nan 0.000 0.469 194 D N 1.476 121.961 120.400 0.140 0.000 2.162 194 D HA -0.035 4.601 4.640 -0.006 0.000 0.205 194 D C 2.344 178.750 176.300 0.177 0.000 0.964 194 D CA 0.989 55.091 54.000 0.170 0.000 0.847 194 D CB 0.015 40.971 40.800 0.259 0.000 0.988 194 D HN 0.295 nan 8.370 nan 0.000 0.480 195 I N 0.720 121.414 120.570 0.207 0.000 2.423 195 I HA -0.235 3.931 4.170 -0.006 0.000 0.254 195 I C 2.305 178.529 176.117 0.178 0.000 1.151 195 I CA 0.722 62.123 61.300 0.168 0.000 1.421 195 I CB -1.194 36.906 38.000 0.167 0.000 1.079 195 I HN 0.295 nan 8.210 nan 0.000 0.431 196 W N 2.378 123.721 121.300 0.070 0.000 2.379 196 W HA -0.197 4.460 4.660 -0.005 0.000 0.307 196 W C 2.578 179.155 176.519 0.097 0.000 1.200 196 W CA 2.131 59.530 57.345 0.089 0.000 1.297 196 W CB -0.188 29.329 29.460 0.096 0.000 1.140 196 W HN 0.168 nan 8.180 nan 0.000 0.507 197 A N 0.527 123.516 122.820 0.281 0.000 1.917 197 A HA -0.278 4.039 4.320 -0.006 0.000 0.219 197 A C 2.152 179.755 177.584 0.032 0.000 1.182 197 A CA 2.158 54.303 52.037 0.181 0.000 0.633 197 A CB -1.529 17.538 19.000 0.111 0.000 0.819 197 A HN 0.396 nan 8.150 nan 0.000 0.448 198 C N -1.157 118.144 119.300 0.002 0.000 2.388 198 C HA -0.081 4.375 4.460 -0.006 0.000 0.277 198 C C 3.050 177.998 174.990 -0.070 0.000 1.210 198 C CA 0.911 59.910 59.018 -0.030 0.000 1.743 198 C CB -1.733 26.003 27.740 -0.008 0.000 2.047 198 C HN 0.721 nan 8.230 nan 0.000 0.458 199 G N 0.213 108.924 108.800 -0.148 0.000 2.469 199 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.220 199 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.220 199 G C 1.322 176.069 174.900 -0.256 0.000 1.136 199 G CA 1.190 46.144 45.100 -0.243 0.000 0.759 199 G HN 0.631 nan 8.290 nan 0.000 0.562 200 V N 0.304 120.062 119.914 -0.261 0.000 2.295 200 V HA -0.190 3.926 4.120 -0.006 0.000 0.246 200 V C 2.609 178.728 176.094 0.042 0.000 1.049 200 V CA 1.082 63.283 62.300 -0.165 0.000 1.024 200 V CB -0.139 31.706 31.823 0.036 0.000 0.648 200 V HN 0.183 nan 8.190 nan 0.000 0.447 201 I N 0.154 120.763 120.570 0.065 0.000 2.090 201 I HA -0.284 3.882 4.170 -0.006 0.000 0.236 201 I C 2.428 178.544 176.117 -0.002 0.000 1.064 201 I CA 1.208 62.533 61.300 0.043 0.000 1.324 201 I CB -0.373 37.613 38.000 -0.023 0.000 1.044 201 I HN 0.202 nan 8.210 nan 0.000 0.399 202 L N 0.293 121.510 121.223 -0.009 0.000 2.151 202 L HA -0.311 4.026 4.340 -0.006 0.000 0.215 202 L C 2.401 179.283 176.870 0.019 0.000 1.084 202 L CA 1.981 56.824 54.840 0.005 0.000 0.764 202 L CB -0.999 41.068 42.059 0.013 0.000 0.891 202 L HN 0.294 nan 8.230 nan 0.000 0.435 203 Y N -0.434 119.817 120.300 -0.082 0.000 2.163 203 Y HA -0.192 4.355 4.550 -0.006 0.000 0.288 203 Y C 2.296 178.189 175.900 -0.012 0.000 1.136 203 Y CA 2.073 60.166 58.100 -0.012 0.000 1.147 203 Y CB -0.136 38.232 38.460 -0.154 0.000 0.987 203 Y HN 0.227 nan 8.280 nan 0.000 0.509 204 I N -0.176 120.406 120.570 0.020 0.000 2.179 204 I HA -0.354 3.813 4.170 -0.006 0.000 0.242 204 I C 2.324 178.299 176.117 -0.238 0.000 1.088 204 I CA 1.316 62.555 61.300 -0.100 0.000 1.357 204 I CB -0.568 37.423 38.000 -0.016 0.000 1.051 204 I HN 0.247 nan 8.210 nan 0.000 0.409 205 L N 0.234 121.322 121.223 -0.225 0.000 1.997 205 L HA -0.292 4.044 4.340 -0.006 0.000 0.216 205 L C 2.548 179.310 176.870 -0.181 0.000 1.074 205 L CA 1.693 56.354 54.840 -0.299 0.000 0.763 205 L CB -0.814 41.086 42.059 -0.264 0.000 0.890 205 L HN 0.309 nan 8.230 nan 0.000 0.434 206 L N -0.649 120.436 121.223 -0.230 0.000 2.191 206 L HA -0.157 4.180 4.340 -0.006 0.000 0.212 206 L C 1.828 178.342 176.870 -0.594 0.000 1.103 206 L CA 1.095 55.733 54.840 -0.338 0.000 0.769 206 L CB -0.129 41.634 42.059 -0.493 0.000 0.908 206 L HN 0.446 nan 8.230 nan 0.000 0.438 207 V N -6.208 113.275 119.914 -0.719 0.000 3.392 207 V HA 0.442 4.558 4.120 -0.006 0.000 0.285 207 V C 1.199 176.827 176.094 -0.777 0.000 1.582 207 V CA 0.377 62.080 62.300 -0.994 0.000 1.034 207 V CB 0.773 31.715 31.823 -1.467 0.000 0.846 207 V HN 0.087 nan 8.190 nan 0.000 0.431 208 G N 1.965 110.485 108.800 -0.467 0.000 2.184 208 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.264 208 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.264 208 G C 0.006 174.795 174.900 -0.185 0.000 0.975 208 G CA 0.921 45.868 45.100 -0.256 0.000 0.642 208 G HN 0.650 nan 8.290 nan 0.000 0.536 209 Y N -1.027 119.215 120.300 -0.097 0.000 2.587 209 Y HA 0.873 5.420 4.550 -0.006 0.000 0.337 209 Y C -2.679 173.260 175.900 0.066 0.000 1.065 209 Y CA -4.059 54.009 58.100 -0.052 0.000 1.126 209 Y CB 0.319 38.753 38.460 -0.043 0.000 1.279 209 Y HN 0.037 nan 8.280 nan 0.000 0.489 210 P HA 0.309 nan 4.420 nan 0.000 0.276 210 P C -2.294 175.198 177.300 0.320 0.000 1.252 210 P CA -1.585 61.668 63.100 0.256 0.000 0.802 210 P CB 1.051 32.794 31.700 0.073 0.000 1.035 211 P HA 0.055 nan 4.420 nan 0.000 0.216 211 P C -0.345 176.685 177.300 -0.451 0.000 1.156 211 P CA 1.067 63.643 63.100 -0.873 0.000 0.855 211 P CB 0.136 30.725 31.700 -1.852 0.000 0.786 212 F N -1.117 118.821 119.950 -0.020 0.000 2.444 212 F HA 0.534 5.057 4.527 -0.005 0.000 0.342 212 F C -0.268 175.630 175.800 0.162 0.000 1.121 212 F CA -1.000 57.038 58.000 0.064 0.000 0.997 212 F CB 1.214 40.249 39.000 0.059 0.000 1.130 212 F HN -0.077 nan 8.300 nan 0.000 0.454 213 W N 4.524 125.897 121.300 0.121 0.000 3.953 213 W HA 0.413 5.070 4.660 -0.005 0.000 0.286 213 W C -2.325 174.208 176.519 0.023 0.000 1.256 213 W CA -0.646 56.721 57.345 0.037 0.000 1.244 213 W CB 1.492 30.961 29.460 0.016 0.000 1.262 213 W HN 0.564 nan 8.180 nan 0.000 0.522 214 D N 2.257 122.119 120.400 -0.897 0.000 2.583 214 D HA 0.281 4.917 4.640 -0.006 0.000 0.248 214 D C 0.858 176.389 176.300 -1.281 0.000 1.209 214 D CA -0.296 53.035 54.000 -1.115 0.000 0.848 214 D CB 1.903 42.431 40.800 -0.453 0.000 1.431 214 D HN 0.355 nan 8.370 nan 0.000 0.436 215 E N 0.148 119.782 120.200 -0.943 0.000 2.077 215 E HA -0.109 4.238 4.350 -0.006 0.000 0.193 215 E C -0.063 176.371 176.600 -0.277 0.000 0.989 215 E CA 1.026 57.134 56.400 -0.488 0.000 0.800 215 E CB -0.059 29.498 29.700 -0.238 0.000 0.746 215 E HN 0.413 nan 8.360 nan 0.000 0.452 216 D N 0.315 120.576 120.400 -0.230 0.000 2.280 216 D HA 0.022 4.659 4.640 -0.006 0.000 0.243 216 D C 0.895 177.136 176.300 -0.098 0.000 1.129 216 D CA -0.027 53.916 54.000 -0.095 0.000 0.848 216 D CB 1.269 42.049 40.800 -0.033 0.000 1.107 216 D HN -0.157 nan 8.370 nan 0.000 0.471 217 Q N 2.363 122.137 119.800 -0.043 0.000 2.096 217 Q HA -0.291 4.045 4.340 -0.006 0.000 0.208 217 Q C 0.905 176.854 176.000 -0.084 0.000 0.993 217 Q CA 1.939 57.668 55.803 -0.122 0.000 0.862 217 Q CB 0.016 28.748 28.738 -0.010 0.000 0.915 217 Q HN 0.675 nan 8.270 nan 0.000 0.416 218 H N -0.935 118.219 119.070 0.140 0.000 2.363 218 H HA 0.059 4.611 4.556 -0.007 0.000 0.301 218 H C 1.970 177.347 175.328 0.082 0.000 1.074 218 H CA 1.074 57.247 56.048 0.208 0.000 1.354 218 H CB 0.142 29.968 29.762 0.107 0.000 1.397 218 H HN 0.116 nan 8.280 nan 0.000 0.516 219 R N 0.330 120.894 120.500 0.107 0.000 2.133 219 R HA -0.154 4.182 4.340 -0.006 0.000 0.247 219 R C 2.124 178.399 176.300 -0.041 0.000 1.151 219 R CA 1.016 57.119 56.100 0.006 0.000 0.971 219 R CB -0.844 29.422 30.300 -0.057 0.000 0.866 219 R HN 0.292 nan 8.270 nan 0.000 0.447 220 L N -0.088 121.067 121.223 -0.113 0.000 1.961 220 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 220 L C 2.021 178.814 176.870 -0.129 0.000 1.075 220 L CA 1.652 56.380 54.840 -0.187 0.000 0.749 220 L CB -1.091 40.755 42.059 -0.356 0.000 0.890 220 L HN 0.017 nan 8.230 nan 0.000 0.433 221 Y N 0.349 120.604 120.300 -0.076 0.000 2.219 221 Y HA -0.327 4.220 4.550 -0.004 0.000 0.283 221 Y C 2.536 178.383 175.900 -0.087 0.000 1.191 221 Y CA 1.630 59.686 58.100 -0.073 0.000 1.199 221 Y CB -1.413 37.008 38.460 -0.065 0.000 0.972 221 Y HN 0.396 nan 8.280 nan 0.000 0.527 222 A N -0.187 122.689 122.820 0.094 0.000 1.858 222 A HA -0.310 4.007 4.320 -0.006 0.000 0.216 222 A C 2.250 179.804 177.584 -0.049 0.000 1.190 222 A CA 1.959 54.009 52.037 0.022 0.000 0.617 222 A CB -0.938 18.078 19.000 0.026 0.000 0.827 222 A HN 0.541 nan 8.150 nan 0.000 0.443 223 Q N -0.430 119.329 119.800 -0.069 0.000 2.096 223 Q HA -0.173 4.163 4.340 -0.006 0.000 0.204 223 Q C 2.039 177.866 176.000 -0.289 0.000 0.982 223 Q CA 1.749 57.489 55.803 -0.105 0.000 0.850 223 Q CB -0.263 28.456 28.738 -0.033 0.000 0.901 223 Q HN 0.735 nan 8.270 nan 0.000 0.422 224 I N 0.589 120.921 120.570 -0.396 0.000 2.058 224 I HA -0.339 3.828 4.170 -0.006 0.000 0.235 224 I C 2.488 178.378 176.117 -0.379 0.000 1.053 224 I CA 1.481 62.393 61.300 -0.646 0.000 1.313 224 I CB -0.390 37.414 38.000 -0.325 0.000 1.039 224 I HN 0.189 nan 8.210 nan 0.000 0.396 225 K N 0.606 120.882 120.400 -0.207 0.000 2.144 225 K HA -0.265 4.052 4.320 -0.006 0.000 0.209 225 K C 2.109 178.631 176.600 -0.130 0.000 1.047 225 K CA 1.818 58.015 56.287 -0.150 0.000 0.927 225 K CB -0.287 32.168 32.500 -0.074 0.000 0.716 225 K HN 0.414 nan 8.250 nan 0.000 0.454 226 A N -0.041 122.705 122.820 -0.124 0.000 1.969 226 A HA 0.021 4.337 4.320 -0.006 0.000 0.218 226 A C 1.508 179.045 177.584 -0.078 0.000 1.169 226 A CA 1.492 53.474 52.037 -0.090 0.000 0.635 226 A CB -0.409 18.543 19.000 -0.080 0.000 0.810 226 A HN 0.477 nan 8.150 nan 0.000 0.445 227 G N -2.174 106.573 108.800 -0.089 0.000 2.142 227 G HA2 0.138 4.094 3.960 -0.006 0.000 0.225 227 G HA3 0.138 4.094 3.960 -0.006 0.000 0.225 227 G C 0.266 175.157 174.900 -0.014 0.000 1.015 227 G CA 0.230 45.353 45.100 0.039 0.000 0.716 227 G HN 1.581 nan 8.290 nan 0.000 0.508 228 A N 0.467 123.274 122.820 -0.022 0.000 2.807 228 A HA 0.706 5.023 4.320 -0.006 0.000 0.307 228 A C 0.001 177.722 177.584 0.229 0.000 1.532 228 A CA 0.262 52.305 52.037 0.011 0.000 1.215 228 A CB -0.549 18.448 19.000 -0.005 0.000 1.127 228 A HN 1.766 nan 8.150 nan 0.000 0.543 229 Y N -0.024 120.337 120.300 0.101 0.000 2.588 229 Y HA 0.800 5.346 4.550 -0.006 0.000 0.343 229 Y C -0.798 174.957 175.900 -0.242 0.000 1.065 229 Y CA -1.374 56.695 58.100 -0.052 0.000 1.038 229 Y CB 1.585 39.919 38.460 -0.210 0.000 1.297 229 Y HN 0.441 nan 8.280 nan 0.000 0.467 230 D N -0.193 120.208 120.400 0.003 0.000 2.664 230 D HA 0.253 4.889 4.640 -0.006 0.000 0.292 230 D C -1.826 174.373 176.300 -0.169 0.000 1.214 230 D CA -0.908 52.968 54.000 -0.207 0.000 0.932 230 D CB 1.207 41.932 40.800 -0.124 0.000 1.420 230 D HN 0.796 nan 8.370 nan 0.000 0.471 231 Y N -0.394 119.784 120.300 -0.203 0.000 2.960 231 Y HA 0.354 4.901 4.550 -0.006 0.000 0.343 231 Y C -2.057 173.821 175.900 -0.037 0.000 1.106 231 Y CA -2.183 55.618 58.100 -0.497 0.000 1.221 231 Y CB 1.234 39.414 38.460 -0.467 0.000 1.232 231 Y HN -0.077 nan 8.280 nan 0.000 0.577 232 P HA -0.026 nan 4.420 nan 0.000 0.264 232 P C -0.221 177.296 177.300 0.361 0.000 1.183 232 P CA 0.525 63.807 63.100 0.303 0.000 0.763 232 P CB 0.852 32.728 31.700 0.294 0.000 0.807 233 S N 4.465 120.296 115.700 0.218 0.000 2.632 233 S HA 0.313 4.779 4.470 -0.006 0.000 0.271 233 S C -1.426 173.248 174.600 0.124 0.000 1.260 233 S CA -0.754 57.547 58.200 0.170 0.000 1.010 233 S CB 0.387 63.657 63.200 0.117 0.000 0.965 233 S HN 0.425 nan 8.310 nan 0.000 0.534 234 P HA 0.064 nan 4.420 nan 0.000 0.252 234 P C 1.278 178.594 177.300 0.026 0.000 1.218 234 P CA 0.063 63.197 63.100 0.057 0.000 0.807 234 P CB 0.124 31.836 31.700 0.021 0.000 1.072 235 E N 0.102 120.297 120.200 -0.008 0.000 2.086 235 E HA -0.238 4.109 4.350 -0.006 0.000 0.205 235 E C 1.254 177.705 176.600 -0.248 0.000 1.027 235 E CA 1.517 57.797 56.400 -0.200 0.000 0.830 235 E CB -1.453 28.061 29.700 -0.311 0.000 0.751 235 E HN 0.343 nan 8.360 nan 0.000 0.456 236 W N 1.904 123.163 121.300 -0.067 0.000 2.825 236 W HA 0.002 4.658 4.660 -0.006 0.000 0.243 236 W C 1.569 178.050 176.519 -0.064 0.000 1.293 236 W CA 0.610 57.895 57.345 -0.100 0.000 1.403 236 W CB 0.115 29.551 29.460 -0.041 0.000 1.134 236 W HN 0.052 nan 8.180 nan 0.000 0.666 237 D N -0.578 119.905 120.400 0.139 0.000 2.309 237 D HA -0.136 4.500 4.640 -0.006 0.000 0.212 237 D C 1.490 177.821 176.300 0.050 0.000 0.968 237 D CA 1.464 55.523 54.000 0.098 0.000 0.882 237 D CB -0.478 40.363 40.800 0.068 0.000 0.918 237 D HN 0.438 nan 8.370 nan 0.000 0.503 238 T N -2.014 112.540 114.554 0.001 0.000 3.339 238 T HA 0.265 4.611 4.350 -0.006 0.000 0.292 238 T C -0.087 174.590 174.700 -0.038 0.000 1.012 238 T CA -0.347 61.743 62.100 -0.017 0.000 0.937 238 T CB 0.667 69.515 68.868 -0.033 0.000 1.164 238 T HN -0.224 nan 8.240 nan 0.000 0.509 239 V N 4.026 123.918 119.914 -0.036 0.000 2.398 239 V HA 0.210 4.327 4.120 -0.006 0.000 0.286 239 V C 0.290 176.395 176.094 0.020 0.000 1.026 239 V CA -1.047 61.227 62.300 -0.042 0.000 0.868 239 V CB 1.821 33.572 31.823 -0.120 0.000 0.982 239 V HN 0.346 nan 8.190 nan 0.000 0.443 240 T N 4.216 118.806 114.554 0.061 0.000 2.905 240 T HA 0.028 4.374 4.350 -0.006 0.000 0.299 240 T C -1.869 172.832 174.700 0.002 0.000 1.024 240 T CA -1.427 60.717 62.100 0.073 0.000 1.151 240 T CB 0.862 69.835 68.868 0.175 0.000 0.987 240 T HN 0.162 nan 8.240 nan 0.000 0.535 241 P HA -0.171 nan 4.420 nan 0.000 0.217 241 P C 0.903 178.170 177.300 -0.056 0.000 1.151 241 P CA 1.253 64.353 63.100 0.001 0.000 0.849 241 P CB 0.155 31.876 31.700 0.034 0.000 0.787 242 E N -0.640 119.533 120.200 -0.046 0.000 2.219 242 E HA -0.168 4.178 4.350 -0.006 0.000 0.198 242 E C 2.020 178.390 176.600 -0.383 0.000 0.998 242 E CA 1.580 57.929 56.400 -0.084 0.000 0.818 242 E CB -0.905 28.844 29.700 0.082 0.000 0.741 242 E HN 0.246 nan 8.360 nan 0.000 0.477 243 A N 0.727 123.168 122.820 -0.633 0.000 1.903 243 A HA -0.098 4.218 4.320 -0.006 0.000 0.213 243 A C 1.836 179.077 177.584 -0.572 0.000 1.185 243 A CA 1.100 52.440 52.037 -1.163 0.000 0.628 243 A CB -0.114 18.267 19.000 -1.031 0.000 0.830 243 A HN 0.062 nan 8.150 nan 0.000 0.446 244 K N -0.163 120.062 120.400 -0.292 0.000 1.985 244 K HA -0.134 4.182 4.320 -0.006 0.000 0.210 244 K C 2.396 178.975 176.600 -0.034 0.000 1.047 244 K CA 1.508 57.703 56.287 -0.153 0.000 0.932 244 K CB -0.374 32.068 32.500 -0.095 0.000 0.716 244 K HN 0.397 nan 8.250 nan 0.000 0.439 245 S N 1.212 116.888 115.700 -0.040 0.000 2.389 245 S HA -0.200 4.266 4.470 -0.006 0.000 0.231 245 S C 1.941 176.520 174.600 -0.035 0.000 1.052 245 S CA 1.460 59.655 58.200 -0.008 0.000 1.053 245 S CB -0.261 62.932 63.200 -0.011 0.000 0.886 245 S HN 0.300 nan 8.310 nan 0.000 0.456 246 L N 1.018 122.165 121.223 -0.126 0.000 2.093 246 L HA 0.120 4.456 4.340 -0.006 0.000 0.208 246 L C 2.061 178.881 176.870 -0.083 0.000 1.085 246 L CA 1.544 56.320 54.840 -0.106 0.000 0.755 246 L CB -0.402 41.548 42.059 -0.182 0.000 0.904 246 L HN 0.414 nan 8.230 nan 0.000 0.435 247 I N -0.437 120.070 120.570 -0.106 0.000 2.163 247 I HA -0.267 3.899 4.170 -0.006 0.000 0.240 247 I C 2.015 178.108 176.117 -0.041 0.000 1.081 247 I CA 1.334 62.584 61.300 -0.083 0.000 1.353 247 I CB -0.693 37.283 38.000 -0.040 0.000 1.054 247 I HN 0.258 nan 8.210 nan 0.000 0.407 248 D N 0.799 121.239 120.400 0.066 0.000 2.191 248 D HA -0.213 4.424 4.640 -0.006 0.000 0.195 248 D C 2.237 178.595 176.300 0.096 0.000 1.003 248 D CA 2.034 56.118 54.000 0.140 0.000 0.867 248 D CB -0.244 40.640 40.800 0.139 0.000 0.926 248 D HN 0.383 nan 8.370 nan 0.000 0.450 249 S N -1.102 114.631 115.700 0.055 0.000 2.528 249 S HA 0.053 4.519 4.470 -0.006 0.000 0.219 249 S C 1.825 176.466 174.600 0.068 0.000 0.985 249 S CA 0.061 58.301 58.200 0.066 0.000 0.914 249 S CB 0.019 63.250 63.200 0.052 0.000 0.776 249 S HN 0.151 nan 8.310 nan 0.000 0.526 250 M N 0.464 120.074 119.600 0.017 0.000 2.466 250 M HA 0.339 4.816 4.480 -0.006 0.000 0.265 250 M C 0.908 177.180 176.300 -0.046 0.000 1.122 250 M CA 0.750 56.050 55.300 0.000 0.000 1.157 250 M CB -0.029 32.528 32.600 -0.072 0.000 1.352 250 M HN 0.248 nan 8.290 nan 0.000 0.464 251 L N 0.522 121.650 121.223 -0.158 0.000 2.737 251 L HA 0.221 4.558 4.340 -0.006 0.000 0.236 251 L C 0.041 177.087 176.870 0.293 0.000 1.219 251 L CA 0.012 54.658 54.840 -0.323 0.000 1.021 251 L CB -0.717 41.070 42.059 -0.455 0.000 1.291 251 L HN 0.255 nan 8.230 nan 0.000 0.470 252 T N 0.530 115.275 114.554 0.318 0.000 2.799 252 T HA 0.055 4.402 4.350 -0.006 0.000 0.296 252 T C 1.272 176.243 174.700 0.451 0.000 0.947 252 T CA -0.109 62.182 62.100 0.319 0.000 1.141 252 T CB 1.178 70.168 68.868 0.205 0.000 0.891 252 T HN 0.155 nan 8.240 nan 0.000 0.533 253 V N 4.299 124.415 119.914 0.336 0.000 2.548 253 V HA -0.120 3.997 4.120 -0.006 0.000 0.249 253 V C 1.004 177.147 176.094 0.083 0.000 1.055 253 V CA 0.649 63.068 62.300 0.198 0.000 1.065 253 V CB -0.040 31.846 31.823 0.105 0.000 0.681 253 V HN 0.579 nan 8.190 nan 0.000 0.462 254 N N 1.697 120.455 118.700 0.096 0.000 2.399 254 N HA 0.060 4.797 4.740 -0.006 0.000 0.259 254 N C -1.820 173.741 175.510 0.086 0.000 1.160 254 N CA -1.589 51.501 53.050 0.067 0.000 0.946 254 N CB 1.302 39.823 38.487 0.058 0.000 1.156 254 N HN -0.114 nan 8.380 nan 0.000 0.489 255 P HA -0.236 nan 4.420 nan 0.000 0.217 255 P C 1.041 178.389 177.300 0.081 0.000 1.162 255 P CA 1.510 64.663 63.100 0.087 0.000 0.901 255 P CB 0.262 32.008 31.700 0.077 0.000 0.793 256 K N -0.339 120.100 120.400 0.065 0.000 2.228 256 K HA -0.155 4.161 4.320 -0.006 0.000 0.205 256 K C 1.357 177.993 176.600 0.059 0.000 1.045 256 K CA 1.344 57.664 56.287 0.056 0.000 0.931 256 K CB -0.264 32.263 32.500 0.045 0.000 0.727 256 K HN 0.330 nan 8.250 nan 0.000 0.458 257 K N 0.184 120.626 120.400 0.070 0.000 2.413 257 K HA 0.071 4.388 4.320 -0.006 0.000 0.204 257 K C 0.408 177.061 176.600 0.088 0.000 1.041 257 K CA -0.226 56.103 56.287 0.070 0.000 1.082 257 K CB 1.041 33.578 32.500 0.062 0.000 0.871 257 K HN -0.007 nan 8.250 nan 0.000 0.535 258 R N 2.393 122.958 120.500 0.108 0.000 2.298 258 R HA 0.187 4.523 4.340 -0.006 0.000 0.310 258 R C 0.027 176.393 176.300 0.111 0.000 1.068 258 R CA -0.217 55.964 56.100 0.134 0.000 0.957 258 R CB 0.323 30.738 30.300 0.190 0.000 1.003 258 R HN 0.103 nan 8.270 nan 0.000 0.454 259 I N 4.959 125.589 120.570 0.100 0.000 3.017 259 I HA -0.151 4.015 4.170 -0.006 0.000 0.310 259 I C 0.696 176.869 176.117 0.094 0.000 1.220 259 I CA 1.058 62.410 61.300 0.086 0.000 1.450 259 I CB 0.610 38.656 38.000 0.077 0.000 1.317 259 I HN 0.822 nan 8.210 nan 0.000 0.570 260 T N 4.097 118.703 114.554 0.087 0.000 2.862 260 T HA 0.462 4.808 4.350 -0.006 0.000 0.276 260 T C 0.904 175.670 174.700 0.109 0.000 0.974 260 T CA -0.510 61.649 62.100 0.099 0.000 0.966 260 T CB 1.256 70.175 68.868 0.084 0.000 1.072 260 T HN 0.568 nan 8.240 nan 0.000 0.538 261 A N 2.182 125.087 122.820 0.141 0.000 1.845 261 A HA -0.143 4.174 4.320 -0.006 0.000 0.215 261 A C 1.629 179.265 177.584 0.088 0.000 1.195 261 A CA 1.920 54.026 52.037 0.116 0.000 0.616 261 A CB -1.241 17.834 19.000 0.125 0.000 0.832 261 A HN 0.933 nan 8.150 nan 0.000 0.443 262 D N -0.397 120.057 120.400 0.089 0.000 2.354 262 D HA -0.126 4.511 4.640 -0.006 0.000 0.216 262 D C 1.966 178.307 176.300 0.070 0.000 0.970 262 D CA 1.297 55.341 54.000 0.074 0.000 0.905 262 D CB -0.136 40.707 40.800 0.071 0.000 0.903 262 D HN 0.672 nan 8.370 nan 0.000 0.508 263 Q N -0.227 119.617 119.800 0.073 0.000 2.259 263 Q HA 0.195 4.531 4.340 -0.006 0.000 0.201 263 Q C 2.233 178.277 176.000 0.073 0.000 0.938 263 Q CA 0.726 56.570 55.803 0.069 0.000 0.872 263 Q CB 0.067 28.846 28.738 0.067 0.000 0.971 263 Q HN 0.290 nan 8.270 nan 0.000 0.494 264 A N 1.053 123.920 122.820 0.078 0.000 1.972 264 A HA -0.113 4.203 4.320 -0.006 0.000 0.219 264 A C 1.930 179.569 177.584 0.092 0.000 1.169 264 A CA 0.952 53.039 52.037 0.085 0.000 0.635 264 A CB -0.531 18.518 19.000 0.082 0.000 0.810 264 A HN 0.277 nan 8.150 nan 0.000 0.446 265 L N -1.141 120.130 121.223 0.080 0.000 2.465 265 L HA -0.039 4.297 4.340 -0.006 0.000 0.224 265 L C 1.574 178.489 176.870 0.075 0.000 1.145 265 L CA 0.820 55.705 54.840 0.075 0.000 0.834 265 L CB -0.142 41.955 42.059 0.064 0.000 0.944 265 L HN 0.309 nan 8.230 nan 0.000 0.451 266 K N 0.074 120.520 120.400 0.075 0.000 2.397 266 K HA 0.290 4.606 4.320 -0.006 0.000 0.202 266 K C 0.202 176.849 176.600 0.079 0.000 1.022 266 K CA -0.109 56.220 56.287 0.070 0.000 1.141 266 K CB 0.730 33.267 32.500 0.061 0.000 0.857 266 K HN 0.255 nan 8.250 nan 0.000 0.514 267 V N 2.612 122.586 119.914 0.100 0.000 2.546 267 V HA 0.036 4.153 4.120 -0.006 0.000 0.284 267 V C -1.687 174.490 176.094 0.139 0.000 1.050 267 V CA -2.077 60.296 62.300 0.121 0.000 0.981 267 V CB 1.288 33.199 31.823 0.146 0.000 0.990 267 V HN -0.222 nan 8.190 nan 0.000 0.474 268 P HA -0.258 nan 4.420 nan 0.000 0.218 268 P C 1.099 178.503 177.300 0.173 0.000 1.165 268 P CA 1.658 64.836 63.100 0.130 0.000 0.922 268 P CB -0.025 31.755 31.700 0.133 0.000 0.794 269 W N -0.597 120.720 121.300 0.028 0.000 2.662 269 W HA -0.077 4.579 4.660 -0.006 0.000 0.249 269 W C 1.237 177.773 176.519 0.028 0.000 1.251 269 W CA 0.926 58.286 57.345 0.026 0.000 1.277 269 W CB -0.107 29.369 29.460 0.027 0.000 1.140 269 W HN -0.096 nan 8.180 nan 0.000 0.645 270 I N -2.263 118.411 120.570 0.174 0.000 4.338 270 I HA 0.002 4.168 4.170 -0.006 0.000 0.315 270 I C 1.191 177.320 176.117 0.022 0.000 1.262 270 I CA 0.317 61.658 61.300 0.068 0.000 1.298 270 I CB -0.906 37.181 38.000 0.145 0.000 1.257 270 I HN -0.198 nan 8.210 nan 0.000 0.444 271 C N 2.642 121.970 119.300 0.047 0.000 2.379 271 C HA 0.180 4.636 4.460 -0.006 0.000 0.346 271 C C 0.828 175.823 174.990 0.008 0.000 1.305 271 C CA 0.117 59.155 59.018 0.032 0.000 1.657 271 C CB -2.127 25.642 27.740 0.048 0.000 1.739 271 C HN 0.306 nan 8.230 nan 0.000 0.594 272 N N 1.618 120.303 118.700 -0.026 0.000 2.976 272 N HA 0.251 4.988 4.740 -0.006 0.000 0.255 272 N C 0.109 175.578 175.510 -0.068 0.000 1.312 272 N CA 0.090 53.112 53.050 -0.048 0.000 0.897 272 N CB 0.370 38.822 38.487 -0.058 0.000 1.184 272 N HN 0.524 nan 8.380 nan 0.000 0.497 273 R N 0.158 120.635 120.500 -0.039 0.000 2.216 273 R HA 0.731 5.067 4.340 -0.006 0.000 0.332 273 R C 0.352 176.629 176.300 -0.038 0.000 1.056 273 R CA -0.102 55.974 56.100 -0.039 0.000 0.901 273 R CB -0.546 29.744 30.300 -0.018 0.000 1.039 273 R HN 0.615 nan 8.270 nan 0.000 0.456 274 E N 0.000 120.170 120.200 -0.049 0.000 2.725 274 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 274 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 274 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440