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 3k7x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWSEYANLAQ QSLEKFYLAD TKEQFLNNFY PTENPEEDNK VFNYWWLAHL DATA SEQUENCE VEVRLDAYLR TKKQADLEVA EKTYLHNKNR NGGTLIHDFY DDXLWNALAA DATA SEQUENCE YRLYKATGKS IYLEDAQLVW QDLVDTGWND IXGGGFAWRR PQXYYKNTPV DATA SEQUENCE NAPFIILSCW LYNELNETKY LEWAXKTYEW QTKVLVREDG FVEDGINRLE DATA SEQUENCE DGTIDYEWKF TYNQGVYIGA NLELYRITKE AIYLDTANKT AAISLKELTE DATA SEQUENCE DGIFKDEGNG GDEGLFKGIF YRYFTDLIEE TANKTYRDFV LNSCQILVEN DATA SEQUENCE AKLDGYLLXG XNWKEKPSGK IPYSAELSGX IALEXAAKLE LEHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.502 176.600 -0.163 0.000 0.988 2 K CA 0.000 56.121 56.287 -0.277 0.000 0.838 2 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 3 W N 1.208 122.570 121.300 0.103 0.000 2.363 3 W HA -0.211 4.448 4.660 -0.002 0.000 0.296 3 W C 2.393 178.963 176.519 0.085 0.000 1.212 3 W CA 1.601 59.029 57.345 0.138 0.000 1.260 3 W CB -0.069 29.438 29.460 0.077 0.000 1.131 3 W HN 0.733 nan 8.180 nan 0.000 0.530 4 S N 0.397 116.236 115.700 0.231 0.000 2.382 4 S HA -0.233 4.236 4.470 -0.002 0.000 0.228 4 S C 1.397 176.043 174.600 0.078 0.000 1.027 4 S CA 1.570 59.847 58.200 0.128 0.000 0.991 4 S CB -0.666 62.572 63.200 0.064 0.000 0.823 4 S HN 0.422 nan 8.310 nan 0.000 0.469 5 E N -0.010 120.195 120.200 0.008 0.000 2.107 5 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 5 E C 1.735 178.297 176.600 -0.063 0.000 0.982 5 E CA 1.061 57.411 56.400 -0.084 0.000 0.809 5 E CB -0.301 29.274 29.700 -0.209 0.000 0.756 5 E HN 0.596 nan 8.360 nan 0.000 0.459 6 Y N 0.831 121.148 120.300 0.029 0.000 2.293 6 Y HA -0.121 4.428 4.550 -0.002 0.000 0.291 6 Y C 2.352 178.290 175.900 0.064 0.000 1.137 6 Y CA 0.941 59.074 58.100 0.055 0.000 1.202 6 Y CB -0.425 38.132 38.460 0.162 0.000 0.990 6 Y HN 0.042 nan 8.280 nan 0.000 0.537 7 A N -0.018 122.946 122.820 0.241 0.000 1.930 7 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 7 A C 2.101 179.745 177.584 0.099 0.000 1.175 7 A CA 1.888 54.012 52.037 0.145 0.000 0.627 7 A CB -0.856 18.218 19.000 0.124 0.000 0.815 7 A HN 0.514 nan 8.150 nan 0.000 0.443 8 N N -0.293 118.452 118.700 0.076 0.000 2.142 8 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 8 N C 1.531 177.071 175.510 0.050 0.000 1.023 8 N CA 1.521 54.600 53.050 0.047 0.000 0.852 8 N CB -0.350 38.146 38.487 0.014 0.000 0.998 8 N HN 0.302 nan 8.380 nan 0.000 0.424 9 L N 0.295 121.544 121.223 0.043 0.000 2.083 9 L HA 0.119 4.458 4.340 -0.002 0.000 0.209 9 L C 2.088 179.030 176.870 0.120 0.000 1.083 9 L CA 1.811 56.676 54.840 0.041 0.000 0.752 9 L CB -1.043 41.020 42.059 0.006 0.000 0.899 9 L HN 0.237 nan 8.230 nan 0.000 0.433 10 A N -1.238 121.653 122.820 0.119 0.000 1.902 10 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 10 A C 2.151 179.794 177.584 0.098 0.000 1.181 10 A CA 1.458 53.558 52.037 0.106 0.000 0.623 10 A CB -0.528 18.509 19.000 0.062 0.000 0.818 10 A HN 0.566 nan 8.150 nan 0.000 0.443 11 Q N -0.140 119.710 119.800 0.084 0.000 2.096 11 Q HA -0.242 4.096 4.340 -0.002 0.000 0.204 11 Q C 2.132 178.180 176.000 0.079 0.000 0.982 11 Q CA 2.006 57.852 55.803 0.072 0.000 0.850 11 Q CB -0.453 28.326 28.738 0.067 0.000 0.901 11 Q HN 0.845 nan 8.270 nan 0.000 0.422 12 Q N -0.315 119.550 119.800 0.110 0.000 2.230 12 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 12 Q C 2.146 178.216 176.000 0.116 0.000 0.963 12 Q CA 0.990 56.872 55.803 0.132 0.000 0.866 12 Q CB 0.094 28.966 28.738 0.223 0.000 0.931 12 Q HN 0.212 nan 8.270 nan 0.000 0.452 13 S N 1.221 117.036 115.700 0.193 0.000 2.399 13 S HA -0.100 4.369 4.470 -0.002 0.000 0.231 13 S C 1.783 176.447 174.600 0.106 0.000 1.022 13 S CA 0.570 58.875 58.200 0.175 0.000 0.983 13 S CB -0.172 63.230 63.200 0.337 0.000 0.803 13 S HN 0.332 nan 8.310 nan 0.000 0.480 14 L N 1.665 122.947 121.223 0.098 0.000 1.971 14 L HA -0.214 4.125 4.340 -0.002 0.000 0.215 14 L C 2.423 179.319 176.870 0.042 0.000 1.072 14 L CA 1.847 56.743 54.840 0.093 0.000 0.758 14 L CB -0.479 41.556 42.059 -0.039 0.000 0.889 14 L HN 0.398 nan 8.230 nan 0.000 0.433 15 E N -0.594 119.560 120.200 -0.077 0.000 2.204 15 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 15 E C 1.977 178.434 176.600 -0.239 0.000 0.989 15 E CA 0.745 57.064 56.400 -0.134 0.000 0.824 15 E CB 0.063 29.705 29.700 -0.096 0.000 0.756 15 E HN 0.247 nan 8.360 nan 0.000 0.477 16 K N 0.616 120.776 120.400 -0.401 0.000 2.103 16 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 16 K C 1.220 177.297 176.600 -0.872 0.000 1.048 16 K CA 1.429 57.248 56.287 -0.779 0.000 0.930 16 K CB -0.113 31.599 32.500 -1.314 0.000 0.716 16 K HN 0.047 nan 8.250 nan 0.000 0.444 17 F N -2.304 117.394 119.950 -0.420 0.000 2.720 17 F HA 0.209 4.735 4.527 -0.002 0.000 0.301 17 F C 0.654 176.022 175.800 -0.720 0.000 1.103 17 F CA -0.027 57.523 58.000 -0.749 0.000 1.291 17 F CB 0.330 38.697 39.000 -1.055 0.000 1.086 17 F HN -0.060 nan 8.300 nan 0.000 0.592 18 Y N -1.069 119.206 120.300 -0.041 0.000 2.527 18 Y HA 0.325 4.874 4.550 -0.002 0.000 0.247 18 Y C 0.391 176.196 175.900 -0.158 0.000 1.138 18 Y CA -0.960 57.106 58.100 -0.058 0.000 1.228 18 Y CB 0.224 38.588 38.460 -0.161 0.000 1.252 18 Y HN -0.237 nan 8.280 nan 0.000 0.531 19 L N 1.996 123.175 121.223 -0.073 0.000 2.584 19 L HA 0.262 4.601 4.340 -0.002 0.000 0.272 19 L C 0.618 177.470 176.870 -0.030 0.000 1.195 19 L CA -0.165 54.617 54.840 -0.096 0.000 0.920 19 L CB -0.202 41.810 42.059 -0.078 0.000 1.173 19 L HN 0.197 nan 8.230 nan 0.000 0.489 20 A N 3.971 126.780 122.820 -0.018 0.000 2.296 20 A HA 0.244 4.563 4.320 -0.002 0.000 0.264 20 A C 0.928 178.536 177.584 0.041 0.000 1.097 20 A CA -0.157 51.901 52.037 0.035 0.000 0.811 20 A CB 0.121 19.155 19.000 0.058 0.000 1.072 20 A HN 0.827 nan 8.150 nan 0.000 0.495 21 D N -0.466 119.963 120.400 0.048 0.000 2.224 21 D HA 0.003 4.642 4.640 -0.002 0.000 0.205 21 D C 0.952 177.278 176.300 0.044 0.000 0.965 21 D CA 1.922 55.946 54.000 0.040 0.000 0.852 21 D CB -0.145 40.678 40.800 0.038 0.000 0.947 21 D HN 0.704 nan 8.370 nan 0.000 0.494 22 T N -2.036 112.553 114.554 0.058 0.000 2.885 22 T HA 0.342 4.691 4.350 -0.002 0.000 0.285 22 T C 1.026 175.776 174.700 0.084 0.000 1.019 22 T CA -0.919 61.218 62.100 0.061 0.000 1.010 22 T CB 2.446 71.349 68.868 0.058 0.000 1.022 22 T HN -0.014 nan 8.240 nan 0.000 0.466 23 K N 0.996 121.440 120.400 0.074 0.000 2.211 23 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 23 K C 1.286 177.957 176.600 0.118 0.000 1.050 23 K CA 1.204 57.541 56.287 0.083 0.000 0.945 23 K CB -0.174 32.354 32.500 0.046 0.000 0.732 23 K HN 0.538 nan 8.250 nan 0.000 0.451 24 E N 1.351 121.619 120.200 0.112 0.000 2.077 24 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 24 E C 2.104 178.842 176.600 0.230 0.000 0.989 24 E CA 1.497 57.979 56.400 0.137 0.000 0.800 24 E CB -0.149 29.593 29.700 0.070 0.000 0.746 24 E HN 0.384 nan 8.360 nan 0.000 0.452 25 Q N -1.226 118.687 119.800 0.188 0.000 2.083 25 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 25 Q C 0.913 177.094 176.000 0.302 0.000 0.969 25 Q CA 1.408 57.338 55.803 0.213 0.000 0.838 25 Q CB -0.026 28.795 28.738 0.138 0.000 0.900 25 Q HN 0.249 nan 8.270 nan 0.000 0.436 26 F N -1.906 118.045 119.950 0.001 0.000 2.542 26 F HA -0.336 4.190 4.527 -0.002 0.000 0.713 26 F C -1.213 174.533 175.800 -0.090 0.000 0.486 26 F CA 1.808 59.727 58.000 -0.136 0.000 0.763 26 F CB -1.138 37.576 39.000 -0.477 0.000 1.628 26 F HN 0.101 nan 8.300 nan 0.000 0.270 27 L N 1.615 122.633 121.223 -0.341 0.000 2.431 27 L HA 0.426 4.764 4.340 -0.002 0.000 0.266 27 L C -0.206 176.648 176.870 -0.027 0.000 0.978 27 L CA -0.985 53.592 54.840 -0.438 0.000 0.822 27 L CB 1.803 43.275 42.059 -0.979 0.000 1.310 27 L HN 0.082 nan 8.230 nan 0.000 0.409 28 N N 1.498 120.263 118.700 0.108 0.000 2.503 28 N HA 0.120 4.859 4.740 -0.002 0.000 0.267 28 N C 0.445 176.207 175.510 0.421 0.000 1.214 28 N CA -0.249 52.953 53.050 0.254 0.000 0.959 28 N CB 0.991 39.641 38.487 0.273 0.000 1.142 28 N HN 0.562 nan 8.380 nan 0.000 0.455 29 N N 0.433 119.318 118.700 0.310 0.000 2.270 29 N HA 0.005 4.744 4.740 -0.002 0.000 0.181 29 N C -0.257 175.204 175.510 -0.082 0.000 1.016 29 N CA 1.048 54.136 53.050 0.063 0.000 0.870 29 N CB 0.075 38.362 38.487 -0.332 0.000 0.979 29 N HN 0.410 nan 8.380 nan 0.000 0.431 30 F N -1.517 118.715 119.950 0.469 0.000 2.611 30 F HA 0.401 4.927 4.527 -0.002 0.000 0.324 30 F C -0.674 175.351 175.800 0.375 0.000 1.061 30 F CA -1.138 57.136 58.000 0.457 0.000 0.954 30 F CB 1.387 40.522 39.000 0.224 0.000 1.301 30 F HN -0.235 nan 8.300 nan 0.000 0.482 31 Y N 2.525 123.029 120.300 0.340 0.000 2.361 31 Y HA 0.548 5.097 4.550 -0.002 0.000 0.328 31 Y C -3.048 172.874 175.900 0.036 0.000 1.044 31 Y CA -2.481 55.610 58.100 -0.015 0.000 1.085 31 Y CB 1.977 40.167 38.460 -0.450 0.000 1.194 31 Y HN 0.255 nan 8.280 nan 0.000 0.438 32 P HA 0.284 nan 4.420 nan 0.000 0.277 32 P C -1.116 176.057 177.300 -0.212 0.000 1.271 32 P CA -0.412 62.208 63.100 -0.799 0.000 0.795 32 P CB 0.975 32.269 31.700 -0.677 0.000 1.101 33 T N -1.041 113.446 114.554 -0.112 0.000 3.038 33 T HA 0.431 4.780 4.350 -0.002 0.000 0.344 33 T C 0.896 175.587 174.700 -0.015 0.000 1.054 33 T CA -0.123 61.984 62.100 0.013 0.000 1.092 33 T CB -0.340 68.609 68.868 0.135 0.000 1.031 33 T HN 0.291 nan 8.240 nan 0.000 0.482 34 E N 3.707 123.882 120.200 -0.041 0.000 2.106 34 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 34 E C 0.955 177.550 176.600 -0.010 0.000 0.984 34 E CA 0.878 57.258 56.400 -0.035 0.000 0.806 34 E CB -0.091 29.580 29.700 -0.048 0.000 0.750 34 E HN 0.624 nan 8.360 nan 0.000 0.458 35 N N -0.122 118.579 118.700 0.000 0.000 2.851 35 N HA 0.233 4.972 4.740 -0.002 0.000 0.248 35 N C -2.454 173.083 175.510 0.044 0.000 1.221 35 N CA -2.292 50.767 53.050 0.016 0.000 0.847 35 N CB 1.520 40.011 38.487 0.005 0.000 1.150 35 N HN -0.134 nan 8.380 nan 0.000 0.507 36 P HA -0.191 nan 4.420 nan 0.000 0.215 36 P C 1.108 178.459 177.300 0.086 0.000 1.163 36 P CA 1.319 64.471 63.100 0.087 0.000 0.894 36 P CB 0.496 32.240 31.700 0.074 0.000 0.791 37 E N -0.433 119.804 120.200 0.062 0.000 2.048 37 E HA -0.286 4.063 4.350 -0.002 0.000 0.202 37 E C 2.039 178.676 176.600 0.062 0.000 1.021 37 E CA 1.875 58.309 56.400 0.056 0.000 0.825 37 E CB -0.553 29.171 29.700 0.039 0.000 0.756 37 E HN 0.069 nan 8.360 nan 0.000 0.454 38 E N 0.256 120.490 120.200 0.055 0.000 2.046 38 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 38 E C 1.530 178.181 176.600 0.085 0.000 0.982 38 E CA 1.589 58.021 56.400 0.055 0.000 0.800 38 E CB -0.227 29.492 29.700 0.032 0.000 0.756 38 E HN 0.306 nan 8.360 nan 0.000 0.449 39 D N 0.118 120.583 120.400 0.108 0.000 2.218 39 D HA -0.106 4.533 4.640 -0.002 0.000 0.204 39 D C 0.796 177.249 176.300 0.255 0.000 0.976 39 D CA 0.734 54.858 54.000 0.206 0.000 0.853 39 D CB -0.178 40.775 40.800 0.255 0.000 0.939 39 D HN 0.167 nan 8.370 nan 0.000 0.481 40 N N 0.477 119.281 118.700 0.172 0.000 2.322 40 N HA -0.007 4.732 4.740 -0.002 0.000 0.194 40 N C 1.478 177.051 175.510 0.106 0.000 1.126 40 N CA 0.001 53.137 53.050 0.143 0.000 0.845 40 N CB 0.405 38.973 38.487 0.135 0.000 0.976 40 N HN 0.065 nan 8.380 nan 0.000 0.475 41 K N 0.435 120.892 120.400 0.096 0.000 2.063 41 K HA -0.004 4.315 4.320 -0.002 0.000 0.208 41 K C 0.401 177.047 176.600 0.077 0.000 1.048 41 K CA 0.500 56.833 56.287 0.076 0.000 0.928 41 K CB -0.479 32.061 32.500 0.067 0.000 0.713 41 K HN 0.003 nan 8.250 nan 0.000 0.442 42 V N 3.460 123.409 119.914 0.058 0.000 2.479 42 V HA -0.048 4.071 4.120 -0.002 0.000 0.281 42 V C 0.035 176.142 176.094 0.023 0.000 1.031 42 V CA -0.390 61.918 62.300 0.013 0.000 1.038 42 V CB -0.175 31.607 31.823 -0.069 0.000 0.981 42 V HN 0.056 nan 8.190 nan 0.000 0.478 43 F N 6.071 125.967 119.950 -0.090 0.000 2.368 43 F HA 0.385 4.911 4.527 -0.002 0.000 0.362 43 F C 0.684 176.406 175.800 -0.130 0.000 1.137 43 F CA -1.518 56.442 58.000 -0.066 0.000 1.161 43 F CB -0.088 38.913 39.000 0.002 0.000 1.265 43 F HN 0.550 nan 8.300 nan 0.000 0.530 44 N N 6.213 124.644 118.700 -0.447 0.000 3.178 44 N HA -0.057 4.682 4.740 -0.002 0.000 0.300 44 N C 0.904 176.033 175.510 -0.635 0.000 1.242 44 N CA -0.155 52.395 53.050 -0.832 0.000 1.192 44 N CB -0.163 37.282 38.487 -1.737 0.000 1.463 44 N HN 0.690 nan 8.380 nan 0.000 0.539 45 Y N 1.501 121.146 120.300 -1.092 0.000 2.151 45 Y HA -0.284 4.265 4.550 -0.002 0.000 0.284 45 Y C 1.797 177.569 175.900 -0.214 0.000 1.166 45 Y CA 1.578 59.131 58.100 -0.912 0.000 1.163 45 Y CB -0.127 37.738 38.460 -0.992 0.000 0.974 45 Y HN 0.587 nan 8.280 nan 0.000 0.511 46 W N -1.238 119.844 121.300 -0.362 0.000 2.518 46 W HA -0.105 4.554 4.660 -0.002 0.000 0.273 46 W C 1.214 177.801 176.519 0.114 0.000 1.247 46 W CA 0.510 57.763 57.345 -0.153 0.000 1.288 46 W CB -1.512 27.974 29.460 0.043 0.000 1.107 46 W HN 0.159 nan 8.180 nan 0.000 0.586 47 W N 1.433 122.264 121.300 -0.783 0.000 2.381 47 W HA -0.018 4.641 4.660 -0.002 0.000 0.301 47 W C 2.565 178.944 176.519 -0.235 0.000 1.205 47 W CA 0.903 57.777 57.345 -0.786 0.000 1.285 47 W CB -1.414 27.546 29.460 -0.833 0.000 1.133 47 W HN -0.135 nan 8.180 nan 0.000 0.521 48 L N 0.134 121.451 121.223 0.157 0.000 2.191 48 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 48 L C 2.543 179.492 176.870 0.131 0.000 1.103 48 L CA 1.190 56.167 54.840 0.228 0.000 0.769 48 L CB -1.076 41.174 42.059 0.318 0.000 0.908 48 L HN -0.074 nan 8.230 nan 0.000 0.438 49 A N -0.452 122.382 122.820 0.024 0.000 1.902 49 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 49 A C 1.935 179.491 177.584 -0.046 0.000 1.181 49 A CA 1.655 53.686 52.037 -0.010 0.000 0.623 49 A CB -0.704 18.272 19.000 -0.040 0.000 0.818 49 A HN 0.443 nan 8.150 nan 0.000 0.443 50 H N -1.495 117.593 119.070 0.030 0.000 2.470 50 H HA 0.041 4.596 4.556 -0.002 0.000 0.289 50 H C 1.788 177.135 175.328 0.031 0.000 1.033 50 H CA 1.114 57.166 56.048 0.007 0.000 1.331 50 H CB 0.025 29.691 29.762 -0.160 0.000 1.414 50 H HN 0.413 nan 8.280 nan 0.000 0.545 51 L N 0.172 121.480 121.223 0.141 0.000 2.093 51 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 51 L C 1.898 178.844 176.870 0.127 0.000 1.085 51 L CA 1.104 56.020 54.840 0.128 0.000 0.755 51 L CB -0.509 41.645 42.059 0.157 0.000 0.904 51 L HN 0.079 nan 8.230 nan 0.000 0.435 52 V N -0.089 119.908 119.914 0.138 0.000 2.332 52 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 52 V C 2.587 178.744 176.094 0.104 0.000 1.055 52 V CA 2.100 64.480 62.300 0.132 0.000 1.038 52 V CB -0.647 31.285 31.823 0.181 0.000 0.651 52 V HN 0.506 nan 8.190 nan 0.000 0.450 53 E N 0.038 120.304 120.200 0.109 0.000 2.077 53 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 53 E C 2.285 178.951 176.600 0.109 0.000 0.989 53 E CA 1.837 58.307 56.400 0.118 0.000 0.800 53 E CB -0.251 29.534 29.700 0.142 0.000 0.746 53 E HN 0.648 nan 8.360 nan 0.000 0.452 54 V N -0.271 119.705 119.914 0.103 0.000 2.515 54 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 54 V C 2.006 178.151 176.094 0.084 0.000 1.058 54 V CA 1.195 63.547 62.300 0.085 0.000 1.064 54 V CB -0.326 31.537 31.823 0.067 0.000 0.675 54 V HN 0.070 nan 8.190 nan 0.000 0.461 55 R N 0.426 120.978 120.500 0.087 0.000 2.092 55 R HA 0.162 4.501 4.340 -0.002 0.000 0.231 55 R C 2.295 178.657 176.300 0.102 0.000 1.119 55 R CA 1.514 57.666 56.100 0.086 0.000 0.970 55 R CB -1.012 29.335 30.300 0.078 0.000 0.864 55 R HN 0.540 nan 8.270 nan 0.000 0.440 56 L N 0.773 122.056 121.223 0.098 0.000 2.093 56 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 56 L C 1.723 178.678 176.870 0.142 0.000 1.085 56 L CA 1.106 56.022 54.840 0.128 0.000 0.755 56 L CB -0.445 41.666 42.059 0.088 0.000 0.904 56 L HN 0.069 nan 8.230 nan 0.000 0.435 57 D N 0.490 120.952 120.400 0.103 0.000 2.123 57 D HA -0.187 4.451 4.640 -0.002 0.000 0.196 57 D C 2.218 178.563 176.300 0.075 0.000 0.992 57 D CA 1.568 55.617 54.000 0.081 0.000 0.833 57 D CB -0.009 40.836 40.800 0.074 0.000 0.954 57 D HN 0.328 nan 8.370 nan 0.000 0.455 58 A N 0.325 123.200 122.820 0.092 0.000 1.902 58 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 58 A C 2.192 179.832 177.584 0.094 0.000 1.181 58 A CA 1.259 53.348 52.037 0.085 0.000 0.623 58 A CB -0.993 18.061 19.000 0.091 0.000 0.818 58 A HN 0.319 nan 8.150 nan 0.000 0.443 59 Y N 0.693 121.001 120.300 0.014 0.000 2.181 59 Y HA -0.136 4.413 4.550 -0.002 0.000 0.288 59 Y C 1.868 177.769 175.900 0.000 0.000 1.146 59 Y CA 1.668 59.770 58.100 0.002 0.000 1.164 59 Y CB -0.423 38.031 38.460 -0.011 0.000 0.982 59 Y HN 0.205 nan 8.280 nan 0.000 0.515 60 L N 0.105 121.217 121.223 -0.187 0.000 2.191 60 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 60 L C 2.702 179.466 176.870 -0.177 0.000 1.103 60 L CA 1.764 56.453 54.840 -0.252 0.000 0.769 60 L CB -0.502 41.511 42.059 -0.076 0.000 0.908 60 L HN 0.209 nan 8.230 nan 0.000 0.438 61 R N 0.057 120.505 120.500 -0.087 0.000 2.080 61 R HA -0.110 4.229 4.340 -0.002 0.000 0.222 61 R C 2.365 178.629 176.300 -0.060 0.000 1.107 61 R CA 1.721 57.800 56.100 -0.035 0.000 0.980 61 R CB -0.090 30.219 30.300 0.015 0.000 0.879 61 R HN 0.385 nan 8.270 nan 0.000 0.439 62 T N -1.898 112.612 114.554 -0.074 0.000 3.031 62 T HA 0.151 4.500 4.350 -0.002 0.000 0.254 62 T C 0.650 175.291 174.700 -0.098 0.000 1.060 62 T CA 0.372 62.440 62.100 -0.053 0.000 1.135 62 T CB 0.284 69.157 68.868 0.008 0.000 0.896 62 T HN 0.173 nan 8.240 nan 0.000 0.472 63 K N -0.202 120.047 120.400 -0.252 0.000 3.500 63 K HA -0.102 4.217 4.320 -0.002 0.000 0.313 63 K C -0.587 176.025 176.600 0.021 0.000 1.338 63 K CA 0.804 56.911 56.287 -0.300 0.000 0.963 63 K CB -1.658 30.740 32.500 -0.169 0.000 1.267 63 K HN 0.430 nan 8.250 nan 0.000 0.448 64 K N 1.676 122.147 120.400 0.119 0.000 2.297 64 K HA 0.114 4.433 4.320 -0.002 0.000 0.286 64 K C 1.372 178.128 176.600 0.261 0.000 1.053 64 K CA -0.004 56.381 56.287 0.164 0.000 0.940 64 K CB 1.324 33.885 32.500 0.101 0.000 1.019 64 K HN 0.030 nan 8.250 nan 0.000 0.475 65 Q N 2.934 122.831 119.800 0.161 0.000 2.181 65 Q HA -0.160 4.179 4.340 -0.002 0.000 0.205 65 Q C 1.647 177.649 176.000 0.002 0.000 0.980 65 Q CA 2.163 58.004 55.803 0.062 0.000 0.862 65 Q CB -0.192 28.563 28.738 0.028 0.000 0.905 65 Q HN 0.745 nan 8.270 nan 0.000 0.429 66 A N 0.215 123.055 122.820 0.033 0.000 1.978 66 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 66 A C 1.712 179.306 177.584 0.017 0.000 1.170 66 A CA 1.824 53.870 52.037 0.016 0.000 0.636 66 A CB -0.563 18.453 19.000 0.026 0.000 0.810 66 A HN 0.403 nan 8.150 nan 0.000 0.448 67 D N -0.629 119.811 120.400 0.066 0.000 2.149 67 D HA -0.085 4.554 4.640 -0.002 0.000 0.201 67 D C 1.825 178.122 176.300 -0.005 0.000 0.972 67 D CA 1.037 55.089 54.000 0.087 0.000 0.835 67 D CB -0.326 40.592 40.800 0.196 0.000 0.966 67 D HN 0.369 nan 8.370 nan 0.000 0.476 68 L N 1.356 122.460 121.223 -0.198 0.000 2.093 68 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 68 L C 1.816 178.539 176.870 -0.244 0.000 1.085 68 L CA 1.680 56.217 54.840 -0.506 0.000 0.755 68 L CB -0.379 41.038 42.059 -1.072 0.000 0.904 68 L HN -0.182 nan 8.230 nan 0.000 0.435 69 E N -0.362 119.747 120.200 -0.153 0.000 2.110 69 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 69 E C 2.351 178.919 176.600 -0.053 0.000 0.988 69 E CA 1.472 57.821 56.400 -0.084 0.000 0.804 69 E CB -0.618 29.051 29.700 -0.053 0.000 0.745 69 E HN 0.428 nan 8.360 nan 0.000 0.458 70 V N 1.527 121.418 119.914 -0.037 0.000 2.407 70 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 70 V C 2.390 178.479 176.094 -0.008 0.000 1.055 70 V CA 1.702 63.992 62.300 -0.015 0.000 1.049 70 V CB -0.816 31.017 31.823 0.016 0.000 0.662 70 V HN 0.242 nan 8.190 nan 0.000 0.455 71 A N -0.558 122.250 122.820 -0.020 0.000 1.873 71 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 71 A C 2.223 179.799 177.584 -0.014 0.000 1.186 71 A CA 1.763 53.794 52.037 -0.010 0.000 0.616 71 A CB -0.443 18.530 19.000 -0.046 0.000 0.823 71 A HN 0.578 nan 8.150 nan 0.000 0.442 72 E N -0.534 119.631 120.200 -0.058 0.000 2.051 72 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 72 E C 2.126 178.771 176.600 0.075 0.000 0.991 72 E CA 1.368 57.752 56.400 -0.028 0.000 0.799 72 E CB -0.145 29.547 29.700 -0.013 0.000 0.748 72 E HN 0.628 nan 8.360 nan 0.000 0.449 73 K N 0.355 120.770 120.400 0.026 0.000 2.063 73 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 73 K C 2.085 178.686 176.600 0.001 0.000 1.048 73 K CA 1.735 58.024 56.287 0.005 0.000 0.928 73 K CB -0.007 32.457 32.500 -0.060 0.000 0.713 73 K HN 0.020 nan 8.250 nan 0.000 0.442 74 T N -0.013 114.543 114.554 0.003 0.000 2.708 74 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 74 T C 1.451 176.255 174.700 0.173 0.000 1.037 74 T CA 1.475 63.599 62.100 0.039 0.000 1.146 74 T CB -0.469 68.462 68.868 0.105 0.000 0.865 74 T HN 0.375 nan 8.240 nan 0.000 0.435 75 Y N 1.713 122.043 120.300 0.051 0.000 2.128 75 Y HA -0.094 4.455 4.550 -0.002 0.000 0.284 75 Y C 2.009 177.983 175.900 0.123 0.000 1.154 75 Y CA 1.231 59.372 58.100 0.067 0.000 1.149 75 Y CB -0.436 37.990 38.460 -0.056 0.000 0.976 75 Y HN 0.113 nan 8.280 nan 0.000 0.505 76 L N -0.744 120.615 121.223 0.228 0.000 2.093 76 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 76 L C 2.496 179.397 176.870 0.052 0.000 1.085 76 L CA 1.677 56.606 54.840 0.148 0.000 0.755 76 L CB -0.824 41.352 42.059 0.194 0.000 0.904 76 L HN 0.366 nan 8.230 nan 0.000 0.435 77 H N 0.245 119.308 119.070 -0.011 0.000 2.352 77 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 77 H C 2.140 177.494 175.328 0.043 0.000 1.097 77 H CA 2.246 58.275 56.048 -0.033 0.000 1.311 77 H CB 0.033 29.713 29.762 -0.136 0.000 1.377 77 H HN 0.185 nan 8.280 nan 0.000 0.504 78 N N 0.387 119.112 118.700 0.042 0.000 2.106 78 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 78 N C 1.912 177.507 175.510 0.142 0.000 1.029 78 N CA 1.556 54.709 53.050 0.171 0.000 0.848 78 N CB -0.273 38.368 38.487 0.256 0.000 1.007 78 N HN 0.438 nan 8.380 nan 0.000 0.423 79 K N 0.068 120.447 120.400 -0.034 0.000 2.063 79 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 79 K C 1.416 178.002 176.600 -0.024 0.000 1.048 79 K CA 1.258 57.527 56.287 -0.030 0.000 0.928 79 K CB -0.062 32.341 32.500 -0.162 0.000 0.713 79 K HN 0.227 nan 8.250 nan 0.000 0.442 80 N N 0.606 119.263 118.700 -0.072 0.000 2.270 80 N HA -0.090 4.649 4.740 -0.002 0.000 0.181 80 N C 1.709 177.110 175.510 -0.181 0.000 1.016 80 N CA 0.783 53.773 53.050 -0.100 0.000 0.870 80 N CB -0.060 38.374 38.487 -0.088 0.000 0.979 80 N HN 0.235 nan 8.380 nan 0.000 0.431 81 R N 0.744 121.066 120.500 -0.297 0.000 2.148 81 R HA -0.027 4.312 4.340 -0.002 0.000 0.227 81 R C 0.882 176.921 176.300 -0.435 0.000 1.103 81 R CA 0.707 56.501 56.100 -0.510 0.000 0.983 81 R CB -0.173 29.594 30.300 -0.889 0.000 0.874 81 R HN 0.146 nan 8.270 nan 0.000 0.451 82 N N -0.347 118.275 118.700 -0.131 0.000 2.362 82 N HA -0.001 4.738 4.740 -0.002 0.000 0.204 82 N C 0.215 175.682 175.510 -0.071 0.000 1.166 82 N CA 0.734 53.770 53.050 -0.023 0.000 0.831 82 N CB 0.525 38.950 38.487 -0.104 0.000 1.008 82 N HN 0.323 nan 8.380 nan 0.000 0.472 83 G N -1.211 107.535 108.800 -0.091 0.000 2.132 83 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.234 83 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.234 83 G C 0.746 175.625 174.900 -0.035 0.000 0.989 83 G CA -0.008 45.053 45.100 -0.065 0.000 0.676 83 G HN 1.031 nan 8.290 nan 0.000 0.522 84 G N -2.052 106.732 108.800 -0.027 0.000 2.147 84 G HA2 0.206 4.164 3.960 -0.002 0.000 0.244 84 G HA3 0.206 4.164 3.960 -0.002 0.000 0.244 84 G C 0.500 175.419 174.900 0.032 0.000 1.005 84 G CA 1.637 46.739 45.100 0.004 0.000 0.713 84 G HN 2.396 nan 8.290 nan 0.000 0.515 85 T N -1.654 112.921 114.554 0.034 0.000 2.853 85 T HA 0.572 4.921 4.350 -0.002 0.000 0.311 85 T C 1.089 175.844 174.700 0.092 0.000 1.307 85 T CA -0.275 61.866 62.100 0.067 0.000 1.019 85 T CB 1.106 70.003 68.868 0.048 0.000 1.264 85 T HN 0.279 nan 8.240 nan 0.000 0.497 86 L N 2.109 123.428 121.223 0.160 0.000 2.446 86 L HA 0.322 4.661 4.340 -0.002 0.000 0.219 86 L C 0.820 177.831 176.870 0.235 0.000 1.116 86 L CA -0.039 54.962 54.840 0.267 0.000 0.844 86 L CB -0.000 42.241 42.059 0.303 0.000 0.970 86 L HN 0.551 nan 8.230 nan 0.000 0.457 87 I N 0.789 121.444 120.570 0.142 0.000 2.845 87 I HA -0.104 4.065 4.170 -0.002 0.000 0.296 87 I C 0.312 176.490 176.117 0.101 0.000 1.216 87 I CA 1.166 62.530 61.300 0.107 0.000 1.438 87 I CB -0.467 37.565 38.000 0.053 0.000 1.342 87 I HN 0.183 nan 8.210 nan 0.000 0.577 88 H N 4.641 123.690 119.070 -0.035 0.000 2.990 88 H HA 0.177 4.732 4.556 -0.002 0.000 0.336 88 H C -0.206 175.046 175.328 -0.127 0.000 1.306 88 H CA -0.453 55.557 56.048 -0.063 0.000 1.118 88 H CB 1.970 31.751 29.762 0.032 0.000 1.856 88 H HN 0.477 nan 8.280 nan 0.000 0.538 89 D N 0.713 120.940 120.400 -0.289 0.000 2.224 89 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 89 D C -0.095 175.990 176.300 -0.358 0.000 0.965 89 D CA 0.920 54.735 54.000 -0.309 0.000 0.852 89 D CB 0.099 40.709 40.800 -0.316 0.000 0.947 89 D HN 0.124 nan 8.370 nan 0.000 0.494 90 F N 0.186 120.124 119.950 -0.020 0.000 2.391 90 F HA 0.182 4.708 4.527 -0.002 0.000 0.359 90 F C 0.656 176.383 175.800 -0.121 0.000 1.122 90 F CA -0.830 57.061 58.000 -0.182 0.000 1.120 90 F CB 0.502 39.439 39.000 -0.105 0.000 1.142 90 F HN -0.106 nan 8.300 nan 0.000 0.483 91 Y N 0.992 121.310 120.300 0.030 0.000 2.224 91 Y HA -0.258 4.291 4.550 -0.002 0.000 0.289 91 Y C 2.186 178.092 175.900 0.011 0.000 1.146 91 Y CA 1.628 59.733 58.100 0.009 0.000 1.182 91 Y CB -0.446 37.975 38.460 -0.063 0.000 0.983 91 Y HN 0.533 nan 8.280 nan 0.000 0.524 92 D N -0.778 119.751 120.400 0.214 0.000 2.123 92 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 92 D C 0.508 176.842 176.300 0.057 0.000 0.976 92 D CA 0.746 54.773 54.000 0.046 0.000 0.831 92 D CB -0.816 40.103 40.800 0.199 0.000 0.974 92 D HN 0.135 nan 8.370 nan 0.000 0.469 96 W N 1.851 123.208 121.300 0.095 0.000 2.342 96 W HA -0.103 4.556 4.660 -0.002 0.000 0.297 96 W C 2.230 178.749 176.519 0.001 0.000 1.213 96 W CA 1.103 58.492 57.345 0.073 0.000 1.251 96 W CB -0.280 29.300 29.460 0.201 0.000 1.136 96 W HN 0.170 nan 8.180 nan 0.000 0.526 97 N N 0.140 118.952 118.700 0.187 0.000 2.270 97 N HA -0.075 4.664 4.740 -0.002 0.000 0.181 97 N C 1.749 177.414 175.510 0.258 0.000 1.016 97 N CA 1.424 54.558 53.050 0.139 0.000 0.870 97 N CB -0.459 38.017 38.487 -0.019 0.000 0.979 97 N HN 0.127 nan 8.380 nan 0.000 0.431 98 A N 1.313 124.262 122.820 0.215 0.000 1.968 98 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 98 A C 2.331 180.077 177.584 0.269 0.000 1.169 98 A CA 0.656 52.832 52.037 0.231 0.000 0.638 98 A CB -0.483 18.609 19.000 0.153 0.000 0.812 98 A HN 0.145 nan 8.150 nan 0.000 0.446 99 L N -0.842 120.524 121.223 0.238 0.000 2.056 99 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 99 L C 3.099 180.256 176.870 0.478 0.000 1.078 99 L CA 1.054 56.111 54.840 0.362 0.000 0.749 99 L CB -0.606 41.598 42.059 0.242 0.000 0.901 99 L HN 0.425 nan 8.230 nan 0.000 0.433 100 A N 0.170 123.188 122.820 0.330 0.000 1.902 100 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 100 A C 2.546 180.230 177.584 0.166 0.000 1.181 100 A CA 1.706 53.895 52.037 0.253 0.000 0.623 100 A CB -0.666 18.474 19.000 0.234 0.000 0.818 100 A HN 0.399 nan 8.150 nan 0.000 0.443 101 A N -1.482 121.472 122.820 0.224 0.000 1.908 101 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 101 A C 2.160 179.815 177.584 0.118 0.000 1.181 101 A CA 1.732 53.803 52.037 0.056 0.000 0.627 101 A CB -0.831 18.341 19.000 0.286 0.000 0.818 101 A HN 0.725 nan 8.150 nan 0.000 0.445 102 Y N 0.476 120.885 120.300 0.181 0.000 2.200 102 Y HA -0.170 4.379 4.550 -0.002 0.000 0.290 102 Y C 2.520 178.496 175.900 0.126 0.000 1.137 102 Y CA 1.983 60.210 58.100 0.212 0.000 1.163 102 Y CB -0.213 38.452 38.460 0.341 0.000 0.988 102 Y HN 0.246 nan 8.280 nan 0.000 0.518 103 R N -0.245 120.332 120.500 0.130 0.000 2.120 103 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 103 R C 2.322 178.539 176.300 -0.138 0.000 1.123 103 R CA 1.468 57.537 56.100 -0.051 0.000 0.975 103 R CB -0.486 29.852 30.300 0.064 0.000 0.866 103 R HN 0.398 nan 8.270 nan 0.000 0.446 104 L N -0.210 120.911 121.223 -0.170 0.000 2.093 104 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 104 L C 2.408 179.176 176.870 -0.170 0.000 1.085 104 L CA 1.188 55.837 54.840 -0.319 0.000 0.755 104 L CB -0.348 41.239 42.059 -0.786 0.000 0.904 104 L HN 0.200 nan 8.230 nan 0.000 0.435 105 Y N 1.036 121.221 120.300 -0.192 0.000 2.181 105 Y HA -0.265 4.284 4.550 -0.002 0.000 0.288 105 Y C 2.455 178.228 175.900 -0.211 0.000 1.146 105 Y CA 1.531 59.568 58.100 -0.106 0.000 1.164 105 Y CB -0.101 38.249 38.460 -0.183 0.000 0.982 105 Y HN -0.034 nan 8.280 nan 0.000 0.515 106 K N 0.231 120.311 120.400 -0.533 0.000 2.211 106 K HA 0.007 4.325 4.320 -0.002 0.000 0.203 106 K C 2.184 178.582 176.600 -0.337 0.000 1.050 106 K CA 1.043 56.994 56.287 -0.559 0.000 0.945 106 K CB -0.611 31.608 32.500 -0.468 0.000 0.732 106 K HN 0.467 nan 8.250 nan 0.000 0.451 107 A N 0.885 123.572 122.820 -0.222 0.000 1.943 107 A HA -0.062 4.257 4.320 -0.002 0.000 0.213 107 A C 2.177 179.688 177.584 -0.123 0.000 1.181 107 A CA 1.661 53.642 52.037 -0.094 0.000 0.653 107 A CB -0.338 18.641 19.000 -0.035 0.000 0.833 107 A HN 0.415 nan 8.150 nan 0.000 0.451 108 T N -5.401 109.068 114.554 -0.141 0.000 3.023 108 T HA 0.396 4.745 4.350 -0.002 0.000 0.249 108 T C 1.554 176.191 174.700 -0.105 0.000 1.050 108 T CA 1.226 63.276 62.100 -0.084 0.000 1.088 108 T CB 0.140 69.037 68.868 0.049 0.000 0.946 108 T HN 1.623 nan 8.240 nan 0.000 0.480 109 G N 1.901 110.567 108.800 -0.224 0.000 2.179 109 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 109 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 109 G C -0.027 174.827 174.900 -0.077 0.000 0.977 109 G CA 0.189 45.113 45.100 -0.293 0.000 0.641 109 G HN 0.674 nan 8.290 nan 0.000 0.533 110 K N 1.280 121.696 120.400 0.026 0.000 2.349 110 K HA 0.391 4.710 4.320 -0.002 0.000 0.288 110 K C 1.814 178.463 176.600 0.082 0.000 1.058 110 K CA 0.364 56.641 56.287 -0.017 0.000 0.953 110 K CB 1.054 33.429 32.500 -0.208 0.000 0.997 110 K HN 0.381 nan 8.250 nan 0.000 0.477 111 S N 2.934 118.665 115.700 0.053 0.000 2.419 111 S HA -0.196 4.273 4.470 -0.002 0.000 0.235 111 S C 1.821 176.350 174.600 -0.118 0.000 1.019 111 S CA 0.794 58.999 58.200 0.008 0.000 0.982 111 S CB -0.262 62.933 63.200 -0.008 0.000 0.789 111 S HN 0.662 nan 8.310 nan 0.000 0.490 112 I N 1.138 121.579 120.570 -0.215 0.000 2.361 112 I HA -0.096 4.073 4.170 -0.002 0.000 0.251 112 I C 1.776 177.815 176.117 -0.130 0.000 1.133 112 I CA 1.031 62.205 61.300 -0.209 0.000 1.413 112 I CB -0.635 37.197 38.000 -0.280 0.000 1.073 112 I HN 0.225 nan 8.210 nan 0.000 0.424 113 Y N -0.647 119.661 120.300 0.012 0.000 2.263 113 Y HA -0.106 4.442 4.550 -0.002 0.000 0.292 113 Y C 2.233 178.100 175.900 -0.055 0.000 1.130 113 Y CA 1.035 59.118 58.100 -0.029 0.000 1.179 113 Y CB -1.167 37.240 38.460 -0.089 0.000 0.998 113 Y HN 0.215 nan 8.280 nan 0.000 0.532 114 L N 0.626 121.770 121.223 -0.130 0.000 2.056 114 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 114 L C 1.923 178.712 176.870 -0.135 0.000 1.078 114 L CA 1.763 56.367 54.840 -0.393 0.000 0.749 114 L CB -0.670 40.714 42.059 -1.125 0.000 0.901 114 L HN 0.182 nan 8.230 nan 0.000 0.433 115 E N -0.592 119.557 120.200 -0.086 0.000 2.110 115 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 115 E C 1.726 178.374 176.600 0.080 0.000 0.988 115 E CA 1.206 57.604 56.400 -0.003 0.000 0.804 115 E CB -0.186 29.512 29.700 -0.004 0.000 0.745 115 E HN 0.555 nan 8.360 nan 0.000 0.458 116 D N 0.769 121.250 120.400 0.136 0.000 2.097 116 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 116 D C 1.967 178.397 176.300 0.215 0.000 0.989 116 D CA 1.407 55.539 54.000 0.220 0.000 0.827 116 D CB -0.269 40.749 40.800 0.365 0.000 0.966 116 D HN 0.147 nan 8.370 nan 0.000 0.456 117 A N 0.799 123.742 122.820 0.204 0.000 1.902 117 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 117 A C 2.118 179.800 177.584 0.163 0.000 1.181 117 A CA 1.484 53.642 52.037 0.201 0.000 0.623 117 A CB -0.522 18.622 19.000 0.239 0.000 0.818 117 A HN 0.106 nan 8.150 nan 0.000 0.443 118 Q N -0.367 119.503 119.800 0.117 0.000 2.119 118 Q HA -0.124 4.215 4.340 -0.002 0.000 0.201 118 Q C 2.064 178.207 176.000 0.237 0.000 0.972 118 Q CA 1.710 57.594 55.803 0.135 0.000 0.847 118 Q CB -0.399 28.378 28.738 0.067 0.000 0.903 118 Q HN 0.684 nan 8.270 nan 0.000 0.433 119 L N -0.118 121.217 121.223 0.187 0.000 2.083 119 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 119 L C 2.191 179.177 176.870 0.192 0.000 1.083 119 L CA 1.004 55.952 54.840 0.180 0.000 0.752 119 L CB -0.236 41.911 42.059 0.146 0.000 0.899 119 L HN -0.027 nan 8.230 nan 0.000 0.433 120 V N -0.974 119.062 119.914 0.203 0.000 2.307 120 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 120 V C 2.085 178.284 176.094 0.175 0.000 1.045 120 V CA 2.194 64.603 62.300 0.182 0.000 1.024 120 V CB -0.853 31.078 31.823 0.180 0.000 0.651 120 V HN 0.787 nan 8.190 nan 0.000 0.449 121 W N 0.768 122.081 121.300 0.022 0.000 2.335 121 W HA -0.297 4.362 4.660 -0.002 0.000 0.311 121 W C 2.611 179.146 176.519 0.027 0.000 1.213 121 W CA 2.249 59.593 57.345 -0.002 0.000 1.274 121 W CB -0.185 29.259 29.460 -0.026 0.000 1.148 121 W HN 0.188 nan 8.180 nan 0.000 0.498 122 Q N 0.541 120.556 119.800 0.358 0.000 2.124 122 Q HA -0.238 4.100 4.340 -0.002 0.000 0.202 122 Q C 1.999 177.970 176.000 -0.048 0.000 0.977 122 Q CA 2.289 58.189 55.803 0.161 0.000 0.850 122 Q CB -0.907 27.995 28.738 0.275 0.000 0.901 122 Q HN 0.425 nan 8.270 nan 0.000 0.429 123 D N -0.879 119.534 120.400 0.020 0.000 2.144 123 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 123 D C 1.726 178.007 176.300 -0.031 0.000 0.984 123 D CA 0.866 54.885 54.000 0.031 0.000 0.834 123 D CB 0.165 41.026 40.800 0.101 0.000 0.955 123 D HN 0.314 nan 8.370 nan 0.000 0.465 124 L N 0.220 121.346 121.223 -0.162 0.000 2.027 124 L HA -0.144 4.195 4.340 -0.002 0.000 0.206 124 L C 2.747 179.355 176.870 -0.436 0.000 1.074 124 L CA 0.607 55.211 54.840 -0.393 0.000 0.745 124 L CB -0.272 41.365 42.059 -0.704 0.000 0.898 124 L HN -0.076 nan 8.230 nan 0.000 0.433 125 V N -0.356 119.155 119.914 -0.672 0.000 2.407 125 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 125 V C 1.914 177.767 176.094 -0.402 0.000 1.055 125 V CA 1.869 63.651 62.300 -0.863 0.000 1.049 125 V CB -0.536 30.486 31.823 -1.336 0.000 0.662 125 V HN 0.457 nan 8.190 nan 0.000 0.455 126 D N -0.266 119.993 120.400 -0.235 0.000 2.234 126 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 126 D C 2.132 178.409 176.300 -0.038 0.000 0.962 126 D CA 1.811 55.757 54.000 -0.090 0.000 0.855 126 D CB 0.076 40.855 40.800 -0.035 0.000 0.951 126 D HN 0.665 nan 8.370 nan 0.000 0.500 127 T N -4.381 110.153 114.554 -0.034 0.000 2.969 127 T HA 0.208 4.556 4.350 -0.002 0.000 0.258 127 T C 1.778 176.461 174.700 -0.028 0.000 0.962 127 T CA 0.346 62.459 62.100 0.021 0.000 0.903 127 T CB 0.292 69.226 68.868 0.110 0.000 1.177 127 T HN 0.026 nan 8.240 nan 0.000 0.511 128 G N -0.083 108.597 108.800 -0.199 0.000 2.939 128 G HA2 0.183 4.142 3.960 -0.002 0.000 0.210 128 G HA3 0.183 4.142 3.960 -0.002 0.000 0.210 128 G C 0.167 174.933 174.900 -0.224 0.000 1.160 128 G CA -0.381 44.429 45.100 -0.483 0.000 0.770 128 G HN 0.481 nan 8.290 nan 0.000 0.543 129 W N 2.143 123.223 121.300 -0.366 0.000 2.496 129 W HA 0.536 5.195 4.660 -0.002 0.000 0.327 129 W C -0.840 175.476 176.519 -0.340 0.000 1.086 129 W CA -0.690 56.319 57.345 -0.561 0.000 1.222 129 W CB 1.325 30.322 29.460 -0.773 0.000 1.304 129 W HN 0.233 nan 8.180 nan 0.000 0.547 130 N N 1.242 119.615 118.700 -0.544 0.000 3.020 130 N HA 0.126 4.865 4.740 -0.002 0.000 0.248 130 N C -0.841 174.380 175.510 -0.482 0.000 1.480 130 N CA -0.551 52.331 53.050 -0.280 0.000 0.874 130 N CB 0.893 39.272 38.487 -0.179 0.000 1.433 130 N HN 0.153 nan 8.380 nan 0.000 0.530 131 D N -0.549 119.723 120.400 -0.214 0.000 2.328 131 D HA 0.309 4.948 4.640 -0.002 0.000 0.226 131 D C 0.222 176.422 176.300 -0.166 0.000 1.066 131 D CA -0.124 53.765 54.000 -0.184 0.000 0.861 131 D CB -0.076 40.697 40.800 -0.045 0.000 0.912 131 D HN 0.493 nan 8.370 nan 0.000 0.521 135 G N -1.128 107.434 108.800 -0.396 0.000 2.315 135 G HA2 0.609 4.568 3.960 -0.002 0.000 0.296 135 G HA3 0.609 4.568 3.960 -0.002 0.000 0.296 135 G C 0.465 173.867 174.900 -2.498 0.000 1.289 135 G CA 1.159 45.502 45.100 -1.262 0.000 0.996 135 G HN 2.381 nan 8.290 nan 0.000 0.487 136 G N -1.895 104.694 108.800 -3.685 0.000 2.705 136 G HA2 0.365 4.324 3.960 -0.002 0.000 0.686 136 G HA3 0.365 4.324 3.960 -0.002 0.000 0.686 136 G C -0.432 173.262 174.900 -2.009 0.000 1.285 136 G CA 0.040 43.314 45.100 -3.044 0.000 0.800 136 G HN 1.585 nan 8.290 nan 0.000 0.611 137 F N 1.163 120.535 119.950 -0.965 0.000 2.399 137 F HA 0.623 5.148 4.527 -0.002 0.000 0.342 137 F C 1.261 176.720 175.800 -0.569 0.000 1.106 137 F CA 0.558 58.167 58.000 -0.651 0.000 1.196 137 F CB 1.370 40.050 39.000 -0.532 0.000 1.163 137 F HN 0.866 nan 8.300 nan 0.000 0.547 138 A N 2.851 125.476 122.820 -0.325 0.000 2.313 138 A HA 0.127 4.446 4.320 -0.002 0.000 0.261 138 A C 0.483 178.079 177.584 0.019 0.000 1.090 138 A CA -0.475 51.447 52.037 -0.191 0.000 0.807 138 A CB 0.120 19.036 19.000 -0.140 0.000 1.055 138 A HN 1.022 nan 8.150 nan 0.000 0.492 139 W N 1.620 122.801 121.300 -0.199 0.000 2.378 139 W HA 0.008 4.667 4.660 -0.002 0.000 0.313 139 W C 1.092 177.635 176.519 0.039 0.000 1.197 139 W CA 1.834 59.096 57.345 -0.137 0.000 1.304 139 W CB 0.044 29.311 29.460 -0.321 0.000 1.148 139 W HN 0.760 nan 8.180 nan 0.000 0.494 140 R N -1.636 118.785 120.500 -0.133 0.000 2.764 140 R HA 0.429 4.768 4.340 -0.002 0.000 0.270 140 R C 0.959 177.095 176.300 -0.274 0.000 1.014 140 R CA -0.795 54.980 56.100 -0.541 0.000 0.904 140 R CB 0.865 30.348 30.300 -1.362 0.000 1.236 140 R HN -0.118 nan 8.270 nan 0.000 0.466 141 R N -0.147 120.118 120.500 -0.391 0.000 2.103 141 R HA -0.071 4.268 4.340 -0.002 0.000 0.242 141 R C -0.794 175.426 176.300 -0.134 0.000 1.142 141 R CA 1.782 57.773 56.100 -0.183 0.000 0.960 141 R CB -1.006 29.147 30.300 -0.244 0.000 0.858 141 R HN 0.489 nan 8.270 nan 0.000 0.439 142 P HA 0.023 nan 4.420 nan 0.000 0.249 142 P C -0.309 176.947 177.300 -0.073 0.000 1.229 142 P CA 0.521 63.555 63.100 -0.110 0.000 0.788 142 P CB 0.369 31.995 31.700 -0.124 0.000 1.072 146 Y N 5.333 125.418 120.300 -0.358 0.000 2.425 146 Y HA 0.622 5.171 4.550 -0.002 0.000 0.347 146 Y C -0.845 175.015 175.900 -0.067 0.000 0.976 146 Y CA -1.913 56.107 58.100 -0.132 0.000 1.190 146 Y CB 0.691 39.049 38.460 -0.169 0.000 1.136 146 Y HN -0.043 nan 8.280 nan 0.000 0.517 147 K N 6.448 126.846 120.400 -0.004 0.000 2.265 147 K HA 0.345 4.664 4.320 -0.002 0.000 0.267 147 K C -0.779 175.742 176.600 -0.132 0.000 0.994 147 K CA -0.561 55.629 56.287 -0.161 0.000 0.860 147 K CB 1.044 33.465 32.500 -0.132 0.000 1.099 147 K HN 0.856 nan 8.250 nan 0.000 0.448 148 N N -0.081 118.467 118.700 -0.253 0.000 2.455 148 N HA 0.257 4.995 4.740 -0.002 0.000 0.278 148 N C 0.279 175.742 175.510 -0.077 0.000 1.291 148 N CA -0.648 52.279 53.050 -0.205 0.000 0.780 148 N CB 0.804 38.989 38.487 -0.502 0.000 1.520 148 N HN 0.155 nan 8.380 nan 0.000 0.486 149 T N 0.450 114.956 114.554 -0.081 0.000 2.746 149 T HA 0.002 4.351 4.350 -0.002 0.000 0.267 149 T C -1.156 173.458 174.700 -0.144 0.000 1.039 149 T CA 1.754 63.798 62.100 -0.093 0.000 1.142 149 T CB -0.969 67.801 68.868 -0.163 0.000 0.866 149 T HN 0.511 nan 8.240 nan 0.000 0.444 150 P HA -0.019 nan 4.420 nan 0.000 0.220 150 P C 1.224 178.430 177.300 -0.157 0.000 1.144 150 P CA 0.616 63.613 63.100 -0.172 0.000 0.800 150 P CB -0.059 31.620 31.700 -0.035 0.000 0.772 151 V N -0.994 118.871 119.914 -0.082 0.000 2.521 151 V HA -0.040 4.079 4.120 -0.002 0.000 0.239 151 V C 2.138 178.200 176.094 -0.053 0.000 1.053 151 V CA 1.256 63.512 62.300 -0.074 0.000 1.073 151 V CB -0.883 30.946 31.823 0.010 0.000 0.746 151 V HN 0.079 nan 8.190 nan 0.000 0.476 152 N N 0.967 119.695 118.700 0.047 0.000 2.084 152 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 152 N C 1.909 177.541 175.510 0.204 0.000 1.030 152 N CA 1.725 54.897 53.050 0.203 0.000 0.849 152 N CB -0.191 38.472 38.487 0.293 0.000 1.012 152 N HN 0.468 nan 8.380 nan 0.000 0.423 153 A N 1.941 124.815 122.820 0.090 0.000 1.873 153 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 153 A C -0.258 177.288 177.584 -0.063 0.000 1.186 153 A CA 1.250 53.328 52.037 0.069 0.000 0.616 153 A CB -1.485 17.535 19.000 0.032 0.000 0.823 153 A HN 0.191 nan 8.150 nan 0.000 0.442 154 P HA -0.131 nan 4.420 nan 0.000 0.218 154 P C 1.350 178.494 177.300 -0.259 0.000 1.149 154 P CA 0.867 63.754 63.100 -0.356 0.000 0.817 154 P CB -0.115 31.185 31.700 -0.667 0.000 0.785 155 F N 0.059 119.852 119.950 -0.262 0.000 2.186 155 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 155 F C 1.884 177.640 175.800 -0.074 0.000 1.090 155 F CA 1.309 59.174 58.000 -0.225 0.000 1.307 155 F CB -0.599 38.186 39.000 -0.359 0.000 1.019 155 F HN -0.224 nan 8.300 nan 0.000 0.489 156 I N 0.166 120.807 120.570 0.119 0.000 2.179 156 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 156 I C 2.366 178.373 176.117 -0.184 0.000 1.088 156 I CA 1.487 62.835 61.300 0.081 0.000 1.357 156 I CB -0.531 37.586 38.000 0.195 0.000 1.051 156 I HN 0.133 nan 8.210 nan 0.000 0.409 157 I N 0.233 120.612 120.570 -0.319 0.000 2.127 157 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 157 I C 2.573 178.187 176.117 -0.838 0.000 1.075 157 I CA 1.298 62.241 61.300 -0.594 0.000 1.334 157 I CB -0.372 37.194 38.000 -0.722 0.000 1.040 157 I HN 0.244 nan 8.210 nan 0.000 0.405 158 L N 0.445 121.247 121.223 -0.701 0.000 2.042 158 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 158 L C 2.572 179.170 176.870 -0.453 0.000 1.076 158 L CA 1.893 56.388 54.840 -0.576 0.000 0.749 158 L CB -0.617 41.215 42.059 -0.379 0.000 0.893 158 L HN 0.082 nan 8.230 nan 0.000 0.432 159 S N -1.428 114.024 115.700 -0.414 0.000 2.368 159 S HA -0.210 4.259 4.470 -0.002 0.000 0.225 159 S C 2.048 176.550 174.600 -0.163 0.000 1.030 159 S CA 1.446 59.503 58.200 -0.238 0.000 0.999 159 S CB -0.774 62.406 63.200 -0.032 0.000 0.844 159 S HN 0.646 nan 8.310 nan 0.000 0.459 160 C N 0.239 119.455 119.300 -0.141 0.000 2.446 160 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 160 C C 2.347 177.382 174.990 0.075 0.000 1.275 160 C CA 0.002 59.017 59.018 -0.006 0.000 1.727 160 C CB -1.498 26.229 27.740 -0.021 0.000 2.010 160 C HN 0.686 nan 8.230 nan 0.000 0.486 161 W N 0.376 121.494 121.300 -0.303 0.000 2.335 161 W HA -0.052 4.607 4.660 -0.001 0.000 0.311 161 W C 2.171 178.337 176.519 -0.588 0.000 1.213 161 W CA 0.577 57.621 57.345 -0.502 0.000 1.274 161 W CB -1.580 27.368 29.460 -0.854 0.000 1.148 161 W HN 0.174 nan 8.180 nan 0.000 0.498 162 L N -1.012 119.942 121.223 -0.447 0.000 2.141 162 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 162 L C 2.218 178.746 176.870 -0.571 0.000 1.094 162 L CA 1.484 55.883 54.840 -0.735 0.000 0.763 162 L CB -1.948 39.240 42.059 -1.452 0.000 0.908 162 L HN 0.052 nan 8.230 nan 0.000 0.437 163 Y N 0.817 120.881 120.300 -0.393 0.000 2.145 163 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 163 Y C 2.382 178.247 175.900 -0.057 0.000 1.145 163 Y CA 1.712 59.754 58.100 -0.097 0.000 1.148 163 Y CB -0.287 38.174 38.460 0.001 0.000 0.981 163 Y HN 0.295 nan 8.280 nan 0.000 0.507 164 N N 0.397 119.027 118.700 -0.115 0.000 2.223 164 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 164 N C 1.740 177.172 175.510 -0.130 0.000 1.016 164 N CA 1.497 54.448 53.050 -0.164 0.000 0.863 164 N CB -0.289 38.183 38.487 -0.024 0.000 0.983 164 N HN 0.490 nan 8.380 nan 0.000 0.429 165 E N 0.819 120.973 120.200 -0.076 0.000 2.051 165 E HA 0.082 4.431 4.350 -0.002 0.000 0.189 165 E C 1.775 178.350 176.600 -0.041 0.000 0.979 165 E CA 0.771 57.178 56.400 0.012 0.000 0.803 165 E CB -0.061 29.735 29.700 0.159 0.000 0.761 165 E HN 0.272 nan 8.360 nan 0.000 0.451 166 L N -0.383 120.782 121.223 -0.097 0.000 2.463 166 L HA 0.264 4.603 4.340 -0.002 0.000 0.219 166 L C -0.049 176.795 176.870 -0.043 0.000 1.088 166 L CA 0.403 55.218 54.840 -0.040 0.000 0.849 166 L CB -0.337 41.731 42.059 0.015 0.000 1.012 166 L HN 0.092 nan 8.230 nan 0.000 0.468 167 N N 0.503 119.109 118.700 -0.157 0.000 2.735 167 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 167 N C -0.516 174.982 175.510 -0.020 0.000 1.083 167 N CA 0.460 53.358 53.050 -0.255 0.000 0.703 167 N CB -1.153 37.220 38.487 -0.191 0.000 1.005 167 N HN 0.493 nan 8.380 nan 0.000 0.550 168 E N -0.553 119.748 120.200 0.168 0.000 2.166 168 E HA 0.189 4.538 4.350 -0.002 0.000 0.275 168 E C 1.312 178.081 176.600 0.282 0.000 0.941 168 E CA -0.072 56.431 56.400 0.171 0.000 0.784 168 E CB 0.929 30.674 29.700 0.075 0.000 1.115 168 E HN 0.346 nan 8.360 nan 0.000 0.399 169 T N 0.751 115.423 114.554 0.197 0.000 2.803 169 T HA -0.281 4.068 4.350 -0.002 0.000 0.269 169 T C 1.612 176.356 174.700 0.073 0.000 1.052 169 T CA 1.521 63.718 62.100 0.162 0.000 1.136 169 T CB -0.230 68.690 68.868 0.086 0.000 0.864 169 T HN 0.550 nan 8.240 nan 0.000 0.467 170 K N 0.131 120.538 120.400 0.010 0.000 2.152 170 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 170 K C 1.872 178.579 176.600 0.179 0.000 1.048 170 K CA 1.471 57.797 56.287 0.066 0.000 0.933 170 K CB -0.710 31.805 32.500 0.026 0.000 0.721 170 K HN 0.372 nan 8.250 nan 0.000 0.447 171 Y N 1.090 121.479 120.300 0.147 0.000 2.200 171 Y HA -0.106 4.443 4.550 -0.002 0.000 0.290 171 Y C 2.258 178.199 175.900 0.069 0.000 1.137 171 Y CA 0.751 58.893 58.100 0.071 0.000 1.163 171 Y CB -0.512 37.884 38.460 -0.107 0.000 0.988 171 Y HN 0.066 nan 8.280 nan 0.000 0.518 172 L N 0.370 121.564 121.223 -0.049 0.000 2.109 172 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 172 L C 1.915 178.736 176.870 -0.081 0.000 1.086 172 L CA 1.664 56.307 54.840 -0.329 0.000 0.760 172 L CB -0.651 40.866 42.059 -0.904 0.000 0.910 172 L HN 0.178 nan 8.230 nan 0.000 0.437 173 E N -1.321 118.868 120.200 -0.019 0.000 2.077 173 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 173 E C 1.976 178.565 176.600 -0.018 0.000 0.989 173 E CA 1.830 58.199 56.400 -0.052 0.000 0.800 173 E CB -0.381 29.253 29.700 -0.110 0.000 0.746 173 E HN 0.603 nan 8.360 nan 0.000 0.452 174 W N 1.476 122.876 121.300 0.166 0.000 2.436 174 W HA 0.037 4.696 4.660 -0.002 0.000 0.284 174 W C 1.418 178.163 176.519 0.375 0.000 1.225 174 W CA 0.511 58.019 57.345 0.272 0.000 1.271 174 W CB -0.022 29.774 29.460 0.560 0.000 1.114 174 W HN -0.037 nan 8.180 nan 0.000 0.559 178 T N 0.725 115.522 114.554 0.404 0.000 2.777 178 T HA -0.107 4.241 4.350 -0.002 0.000 0.266 178 T C 1.368 176.410 174.700 0.570 0.000 1.040 178 T CA 1.537 64.006 62.100 0.614 0.000 1.141 178 T CB -0.392 68.927 68.868 0.751 0.000 0.868 178 T HN 0.295 nan 8.240 nan 0.000 0.444 179 Y N 2.203 122.730 120.300 0.379 0.000 2.181 179 Y HA -0.155 4.394 4.550 -0.002 0.000 0.288 179 Y C 2.459 178.543 175.900 0.308 0.000 1.146 179 Y CA 1.345 59.644 58.100 0.332 0.000 1.164 179 Y CB -0.124 38.493 38.460 0.261 0.000 0.982 179 Y HN 0.054 nan 8.280 nan 0.000 0.515 180 E N -0.579 119.837 120.200 0.361 0.000 2.058 180 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 180 E C 1.927 178.606 176.600 0.132 0.000 0.997 180 E CA 1.598 58.132 56.400 0.222 0.000 0.801 180 E CB -1.064 28.779 29.700 0.237 0.000 0.746 180 E HN 0.748 nan 8.360 nan 0.000 0.450 181 W N 2.074 123.427 121.300 0.090 0.000 2.378 181 W HA -0.244 4.415 4.660 -0.002 0.000 0.313 181 W C 2.602 179.090 176.519 -0.051 0.000 1.197 181 W CA 2.150 59.513 57.345 0.028 0.000 1.304 181 W CB -0.348 29.153 29.460 0.068 0.000 1.148 181 W HN 0.067 nan 8.180 nan 0.000 0.494 182 Q N 0.117 120.001 119.800 0.140 0.000 2.045 182 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 182 Q C 2.032 177.779 176.000 -0.422 0.000 0.991 182 Q CA 3.456 59.175 55.803 -0.141 0.000 0.851 182 Q CB -1.002 27.814 28.738 0.129 0.000 0.911 182 Q HN 0.245 nan 8.270 nan 0.000 0.418 183 T N 0.454 114.788 114.554 -0.367 0.000 2.746 183 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 183 T C 1.618 176.132 174.700 -0.310 0.000 1.039 183 T CA 1.535 63.420 62.100 -0.358 0.000 1.142 183 T CB -0.275 68.377 68.868 -0.359 0.000 0.866 183 T HN 0.391 nan 8.240 nan 0.000 0.444 184 K N 0.611 120.826 120.400 -0.309 0.000 2.025 184 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 184 K C 2.094 178.467 176.600 -0.379 0.000 1.049 184 K CA 1.138 57.257 56.287 -0.279 0.000 0.933 184 K CB -0.102 32.263 32.500 -0.225 0.000 0.714 184 K HN 0.162 nan 8.250 nan 0.000 0.438 185 V N 0.793 120.319 119.914 -0.647 0.000 2.599 185 V HA -0.055 4.063 4.120 -0.002 0.000 0.245 185 V C 1.758 177.531 176.094 -0.536 0.000 1.046 185 V CA 1.063 62.952 62.300 -0.685 0.000 1.065 185 V CB 0.022 31.120 31.823 -1.208 0.000 0.703 185 V HN 0.276 nan 8.190 nan 0.000 0.464 186 L N -0.370 120.510 121.223 -0.572 0.000 2.906 186 L HA 0.325 4.663 4.340 -0.002 0.000 0.255 186 L C -0.288 176.369 176.870 -0.355 0.000 1.166 186 L CA 0.099 54.695 54.840 -0.407 0.000 0.977 186 L CB 1.073 42.897 42.059 -0.391 0.000 1.313 186 L HN 0.084 nan 8.230 nan 0.000 0.549 187 V N 0.155 119.857 119.914 -0.353 0.000 2.495 187 V HA 0.365 4.484 4.120 -0.002 0.000 0.298 187 V C 0.219 176.226 176.094 -0.144 0.000 1.031 187 V CA -0.749 61.358 62.300 -0.322 0.000 0.871 187 V CB 2.294 33.828 31.823 -0.482 0.000 0.988 187 V HN 0.191 nan 8.190 nan 0.000 0.432 188 R N 2.025 122.501 120.500 -0.040 0.000 2.679 188 R HA 0.389 4.728 4.340 -0.002 0.000 0.269 188 R C 1.607 177.921 176.300 0.023 0.000 1.076 188 R CA 0.695 56.814 56.100 0.031 0.000 1.160 188 R CB 0.767 31.143 30.300 0.127 0.000 1.054 188 R HN 0.944 nan 8.270 nan 0.000 0.507 189 E N 1.518 121.729 120.200 0.018 0.000 2.160 189 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 189 E C 0.894 177.519 176.600 0.043 0.000 0.991 189 E CA 1.910 58.322 56.400 0.019 0.000 0.810 189 E CB -0.669 29.034 29.700 0.006 0.000 0.742 189 E HN 0.829 nan 8.360 nan 0.000 0.466 190 D N -2.303 118.131 120.400 0.058 0.000 2.328 190 D HA 0.292 4.931 4.640 -0.002 0.000 0.226 190 D C 1.371 177.742 176.300 0.119 0.000 1.066 190 D CA 0.780 54.826 54.000 0.077 0.000 0.861 190 D CB 0.021 40.859 40.800 0.063 0.000 0.912 190 D HN 0.804 nan 8.370 nan 0.000 0.521 191 G N -0.226 108.647 108.800 0.123 0.000 2.175 191 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 191 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 191 G C -0.050 174.931 174.900 0.134 0.000 0.982 191 G CA -0.099 45.093 45.100 0.154 0.000 0.641 191 G HN 0.389 nan 8.290 nan 0.000 0.527 192 F N 1.999 121.954 119.950 0.009 0.000 2.529 192 F HA 0.505 5.031 4.527 -0.002 0.000 0.365 192 F C 0.664 176.416 175.800 -0.080 0.000 1.102 192 F CA -0.267 57.727 58.000 -0.009 0.000 1.271 192 F CB 1.079 40.073 39.000 -0.010 0.000 1.120 192 F HN 0.049 nan 8.300 nan 0.000 0.579 193 V N 6.377 125.788 119.914 -0.840 0.000 2.370 193 V HA 0.222 4.341 4.120 -0.002 0.000 0.279 193 V C -0.033 175.716 176.094 -0.575 0.000 1.029 193 V CA -0.909 61.011 62.300 -0.632 0.000 0.870 193 V CB 0.921 32.428 31.823 -0.528 0.000 0.984 193 V HN 0.592 nan 8.190 nan 0.000 0.451 194 E N 2.657 122.697 120.200 -0.265 0.000 2.373 194 E HA 0.077 4.426 4.350 -0.002 0.000 0.263 194 E C 0.598 177.123 176.600 -0.125 0.000 1.073 194 E CA -0.121 56.214 56.400 -0.108 0.000 0.894 194 E CB 1.453 31.088 29.700 -0.108 0.000 1.008 194 E HN 0.770 nan 8.360 nan 0.000 0.420 195 D N 0.753 121.142 120.400 -0.017 0.000 2.097 195 D HA -0.026 4.613 4.640 -0.002 0.000 0.197 195 D C 0.556 176.872 176.300 0.026 0.000 0.984 195 D CA 1.547 55.597 54.000 0.083 0.000 0.826 195 D CB 0.311 41.335 40.800 0.373 0.000 0.973 195 D HN 0.514 nan 8.370 nan 0.000 0.460 196 G N -1.285 107.513 108.800 -0.003 0.000 2.430 196 G HA2 0.426 4.385 3.960 -0.002 0.000 0.300 196 G HA3 0.426 4.385 3.960 -0.002 0.000 0.300 196 G C -1.884 173.019 174.900 0.005 0.000 1.330 196 G CA -0.556 44.561 45.100 0.029 0.000 0.813 196 G HN 0.217 nan 8.290 nan 0.000 0.487 197 I N -0.449 120.191 120.570 0.117 0.000 2.769 197 I HA 0.604 4.773 4.170 -0.002 0.000 0.298 197 I C 0.201 176.415 176.117 0.162 0.000 1.128 197 I CA -0.470 60.857 61.300 0.045 0.000 1.031 197 I CB 2.202 40.202 38.000 -0.001 0.000 1.235 197 I HN 0.758 nan 8.210 nan 0.000 0.423 198 N N 3.142 121.865 118.700 0.038 0.000 2.776 198 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 198 N C 1.017 176.573 175.510 0.077 0.000 1.112 198 N CA 1.341 54.438 53.050 0.078 0.000 0.733 198 N CB -0.879 37.710 38.487 0.170 0.000 1.097 198 N HN 0.751 nan 8.380 nan 0.000 0.558 199 R N 0.109 120.451 120.500 -0.263 0.000 2.105 199 R HA -0.036 4.303 4.340 -0.002 0.000 0.239 199 R C 1.123 177.293 176.300 -0.217 0.000 1.135 199 R CA 1.545 57.169 56.100 -0.794 0.000 0.967 199 R CB -0.093 29.513 30.300 -1.156 0.000 0.861 199 R HN 0.500 nan 8.270 nan 0.000 0.442 200 L N 0.976 122.111 121.223 -0.146 0.000 2.791 200 L HA 0.217 4.556 4.340 -0.002 0.000 0.239 200 L C -0.292 176.525 176.870 -0.089 0.000 1.203 200 L CA 0.012 54.806 54.840 -0.076 0.000 1.002 200 L CB 0.157 42.154 42.059 -0.104 0.000 1.295 200 L HN 0.254 nan 8.230 nan 0.000 0.504 201 E N 0.582 120.730 120.200 -0.086 0.000 2.586 201 E HA -0.260 4.089 4.350 -0.002 0.000 0.259 201 E C -0.070 176.452 176.600 -0.130 0.000 1.107 201 E CA 0.824 57.098 56.400 -0.210 0.000 0.754 201 E CB -0.882 28.558 29.700 -0.433 0.000 1.335 201 E HN 0.719 nan 8.360 nan 0.000 0.411 202 D N -1.081 119.266 120.400 -0.087 0.000 2.469 202 D HA 0.218 4.857 4.640 -0.002 0.000 0.215 202 D C 1.206 177.472 176.300 -0.056 0.000 1.154 202 D CA 0.347 54.304 54.000 -0.073 0.000 0.832 202 D CB 0.238 40.995 40.800 -0.071 0.000 1.008 202 D HN 0.266 nan 8.370 nan 0.000 0.506 203 G N 0.604 109.378 108.800 -0.044 0.000 2.166 203 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 203 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 203 G C 0.483 175.353 174.900 -0.050 0.000 0.986 203 G CA 0.937 46.018 45.100 -0.030 0.000 0.683 203 G HN 0.838 nan 8.290 nan 0.000 0.527 204 T N -1.645 112.860 114.554 -0.081 0.000 2.944 204 T HA 0.762 5.111 4.350 -0.002 0.000 0.284 204 T C 0.421 174.983 174.700 -0.229 0.000 1.010 204 T CA -0.948 61.080 62.100 -0.120 0.000 1.025 204 T CB 2.254 71.065 68.868 -0.094 0.000 1.079 204 T HN 0.412 nan 8.240 nan 0.000 0.516 205 I N 1.200 121.523 120.570 -0.412 0.000 2.488 205 I HA 0.240 4.409 4.170 -0.002 0.000 0.299 205 I C 0.084 175.753 176.117 -0.746 0.000 0.984 205 I CA -0.838 60.085 61.300 -0.628 0.000 1.250 205 I CB 1.145 38.587 38.000 -0.930 0.000 1.389 205 I HN 0.652 nan 8.210 nan 0.000 0.488 206 D N 5.831 125.881 120.400 -0.583 0.000 2.608 206 D HA 0.059 4.698 4.640 -0.002 0.000 0.224 206 D C 0.813 176.899 176.300 -0.357 0.000 1.123 206 D CA 0.206 53.844 54.000 -0.603 0.000 1.030 206 D CB 0.182 40.407 40.800 -0.960 0.000 1.093 206 D HN 0.445 nan 8.370 nan 0.000 0.497 207 Y N 0.725 120.946 120.300 -0.132 0.000 2.193 207 Y HA -0.186 4.363 4.550 -0.002 0.000 0.285 207 Y C 2.184 178.075 175.900 -0.016 0.000 1.166 207 Y CA 0.718 58.787 58.100 -0.052 0.000 1.181 207 Y CB 0.225 38.645 38.460 -0.067 0.000 0.976 207 Y HN 0.133 nan 8.280 nan 0.000 0.520 208 E N -1.477 118.799 120.200 0.128 0.000 2.502 208 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 208 E C -0.382 176.344 176.600 0.210 0.000 1.062 208 E CA 0.241 56.727 56.400 0.143 0.000 0.867 208 E CB -0.237 29.552 29.700 0.150 0.000 0.888 208 E HN 0.426 nan 8.360 nan 0.000 0.510 209 W N 2.458 123.645 121.300 -0.188 0.000 1.738 209 W HA 0.200 4.859 4.660 -0.002 0.000 0.399 209 W C -0.031 176.037 176.519 -0.751 0.000 0.744 209 W CA -0.998 56.018 57.345 -0.548 0.000 1.695 209 W CB -0.472 28.837 29.460 -0.251 0.000 1.820 209 W HN -0.258 nan 8.180 nan 0.000 0.262 210 K N 2.189 122.368 120.400 -0.367 0.000 2.250 210 K HA 0.311 4.630 4.320 -0.002 0.000 0.285 210 K C -0.809 175.693 176.600 -0.164 0.000 1.097 210 K CA -0.315 55.959 56.287 -0.022 0.000 0.913 210 K CB 0.312 32.933 32.500 0.201 0.000 1.179 210 K HN -0.139 nan 8.250 nan 0.000 0.462 211 F N 0.483 120.562 119.950 0.216 0.000 2.508 211 F HA 0.148 4.673 4.527 -0.002 0.000 0.325 211 F C 1.863 177.712 175.800 0.082 0.000 1.090 211 F CA -1.317 56.791 58.000 0.179 0.000 0.945 211 F CB 1.542 40.654 39.000 0.188 0.000 1.156 211 F HN 0.480 nan 8.300 nan 0.000 0.463 212 T N -0.945 113.761 114.554 0.254 0.000 2.746 212 T HA -0.290 4.058 4.350 -0.002 0.000 0.267 212 T C 1.799 176.636 174.700 0.229 0.000 1.039 212 T CA 1.933 64.031 62.100 -0.003 0.000 1.142 212 T CB -0.856 67.761 68.868 -0.418 0.000 0.866 212 T HN 0.641 nan 8.240 nan 0.000 0.444 213 Y N 2.372 122.665 120.300 -0.012 0.000 2.421 213 Y HA 0.160 4.709 4.550 -0.002 0.000 0.292 213 Y C 1.694 177.641 175.900 0.078 0.000 1.136 213 Y CA 0.309 58.432 58.100 0.037 0.000 1.255 213 Y CB -1.661 36.725 38.460 -0.124 0.000 0.991 213 Y HN 0.295 nan 8.280 nan 0.000 0.552 214 N N 0.100 118.725 118.700 -0.125 0.000 2.188 214 N HA -0.169 4.570 4.740 -0.002 0.000 0.184 214 N C 1.702 177.178 175.510 -0.056 0.000 1.018 214 N CA 1.169 54.076 53.050 -0.239 0.000 0.858 214 N CB -0.058 38.294 38.487 -0.225 0.000 0.989 214 N HN 0.360 nan 8.380 nan 0.000 0.426 215 Q N 0.442 120.263 119.800 0.035 0.000 2.046 215 Q HA -0.034 4.305 4.340 -0.002 0.000 0.200 215 Q C 2.337 178.487 176.000 0.250 0.000 0.975 215 Q CA 1.423 57.310 55.803 0.141 0.000 0.836 215 Q CB -1.003 27.873 28.738 0.229 0.000 0.896 215 Q HN 0.415 nan 8.270 nan 0.000 0.428 216 G N 1.601 110.600 108.800 0.331 0.000 2.459 216 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 216 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 216 G C 1.617 176.604 174.900 0.146 0.000 1.183 216 G CA 2.046 47.283 45.100 0.229 0.000 0.776 216 G HN 0.361 nan 8.290 nan 0.000 0.552 217 V N -2.183 117.782 119.914 0.086 0.000 2.626 217 V HA -0.093 4.026 4.120 -0.002 0.000 0.252 217 V C 2.377 178.416 176.094 -0.091 0.000 1.067 217 V CA 1.683 63.878 62.300 -0.175 0.000 1.081 217 V CB -0.941 30.844 31.823 -0.063 0.000 0.686 217 V HN 0.329 nan 8.190 nan 0.000 0.468 218 Y N 1.003 121.256 120.300 -0.079 0.000 2.263 218 Y HA 0.023 4.572 4.550 -0.002 0.000 0.292 218 Y C 2.188 178.105 175.900 0.029 0.000 1.130 218 Y CA 1.254 59.345 58.100 -0.016 0.000 1.179 218 Y CB -0.163 38.286 38.460 -0.017 0.000 0.998 218 Y HN 0.200 nan 8.280 nan 0.000 0.532 219 I N -0.581 120.003 120.570 0.023 0.000 2.226 219 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 219 I C 2.623 178.712 176.117 -0.047 0.000 1.100 219 I CA 1.466 62.758 61.300 -0.012 0.000 1.374 219 I CB -0.936 37.105 38.000 0.069 0.000 1.057 219 I HN 0.320 nan 8.210 nan 0.000 0.413 220 G N 0.439 109.168 108.800 -0.118 0.000 2.418 220 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 220 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 220 G C 1.861 176.668 174.900 -0.156 0.000 1.158 220 G CA 0.842 45.838 45.100 -0.173 0.000 0.771 220 G HN 0.492 nan 8.290 nan 0.000 0.545 221 A N 1.095 123.799 122.820 -0.194 0.000 1.908 221 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 221 A C 2.288 179.784 177.584 -0.147 0.000 1.181 221 A CA 1.806 53.765 52.037 -0.130 0.000 0.627 221 A CB -0.499 18.502 19.000 0.001 0.000 0.818 221 A HN 0.381 nan 8.150 nan 0.000 0.445 222 N N -0.031 118.570 118.700 -0.166 0.000 2.120 222 N HA -0.085 4.653 4.740 -0.002 0.000 0.188 222 N C 1.758 177.239 175.510 -0.048 0.000 1.024 222 N CA 1.474 54.449 53.050 -0.125 0.000 0.852 222 N CB -0.332 38.087 38.487 -0.113 0.000 1.003 222 N HN 0.493 nan 8.380 nan 0.000 0.424 223 L N 1.403 122.628 121.223 0.003 0.000 2.083 223 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 223 L C 2.268 179.195 176.870 0.095 0.000 1.083 223 L CA 0.939 55.839 54.840 0.100 0.000 0.752 223 L CB -0.261 41.869 42.059 0.119 0.000 0.899 223 L HN 0.056 nan 8.230 nan 0.000 0.433 224 E N 0.269 120.484 120.200 0.025 0.000 2.072 224 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 224 E C 2.353 178.902 176.600 -0.084 0.000 0.985 224 E CA 1.092 57.507 56.400 0.025 0.000 0.801 224 E CB -0.213 29.492 29.700 0.007 0.000 0.750 224 E HN 0.483 nan 8.360 nan 0.000 0.452 225 L N -0.101 120.962 121.223 -0.266 0.000 2.156 225 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 225 L C 2.490 179.100 176.870 -0.432 0.000 1.095 225 L CA 0.775 55.287 54.840 -0.548 0.000 0.770 225 L CB -0.371 40.973 42.059 -1.191 0.000 0.914 225 L HN 0.115 nan 8.230 nan 0.000 0.439 226 Y N 0.940 121.061 120.300 -0.298 0.000 2.242 226 Y HA -0.248 4.301 4.550 -0.002 0.000 0.291 226 Y C 2.791 178.687 175.900 -0.005 0.000 1.137 226 Y CA 1.505 59.586 58.100 -0.033 0.000 1.181 226 Y CB -0.255 38.242 38.460 0.061 0.000 0.989 226 Y HN 0.016 nan 8.280 nan 0.000 0.527 227 R N 0.023 120.485 120.500 -0.063 0.000 2.096 227 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 227 R C 1.996 178.238 176.300 -0.096 0.000 1.127 227 R CA 2.027 58.069 56.100 -0.095 0.000 0.968 227 R CB -0.379 29.934 30.300 0.022 0.000 0.861 227 R HN 0.473 nan 8.270 nan 0.000 0.440 228 I N -0.247 120.283 120.570 -0.068 0.000 2.400 228 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 228 I C 2.316 178.410 176.117 -0.039 0.000 1.109 228 I CA 1.514 62.806 61.300 -0.012 0.000 1.425 228 I CB -0.106 37.902 38.000 0.013 0.000 1.094 228 I HN 0.353 nan 8.210 nan 0.000 0.425 229 T N -3.094 111.410 114.554 -0.083 0.000 3.040 229 T HA 0.101 4.450 4.350 -0.002 0.000 0.252 229 T C 1.092 175.786 174.700 -0.009 0.000 1.064 229 T CA 0.150 62.241 62.100 -0.014 0.000 1.110 229 T CB 0.138 69.044 68.868 0.063 0.000 0.921 229 T HN 0.046 nan 8.240 nan 0.000 0.480 230 K N 0.931 121.255 120.400 -0.127 0.000 3.281 230 K HA -0.109 4.210 4.320 -0.002 0.000 0.295 230 K C -0.685 175.958 176.600 0.072 0.000 1.233 230 K CA 0.815 56.949 56.287 -0.255 0.000 0.866 230 K CB -1.370 31.026 32.500 -0.174 0.000 1.265 230 K HN 0.540 nan 8.250 nan 0.000 0.482 231 E N -0.290 120.077 120.200 0.278 0.000 2.259 231 E HA 0.302 4.651 4.350 -0.002 0.000 0.281 231 E C 1.377 178.166 176.600 0.315 0.000 1.027 231 E CA 0.512 57.060 56.400 0.247 0.000 0.838 231 E CB 1.211 31.010 29.700 0.164 0.000 1.066 231 E HN 0.256 nan 8.360 nan 0.000 0.401 232 A N 3.702 126.628 122.820 0.177 0.000 1.986 232 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 232 A C 1.972 179.520 177.584 -0.060 0.000 1.171 232 A CA 1.295 53.380 52.037 0.081 0.000 0.640 232 A CB -0.446 18.576 19.000 0.036 0.000 0.811 232 A HN 0.622 nan 8.150 nan 0.000 0.451 233 I N -1.254 119.227 120.570 -0.149 0.000 2.248 233 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 233 I C 2.139 178.099 176.117 -0.262 0.000 1.107 233 I CA 1.588 62.740 61.300 -0.245 0.000 1.373 233 I CB -0.448 37.330 38.000 -0.370 0.000 1.055 233 I HN 0.451 nan 8.210 nan 0.000 0.418 234 Y N -0.672 119.622 120.300 -0.010 0.000 2.163 234 Y HA -0.171 4.377 4.550 -0.002 0.000 0.288 234 Y C 2.266 178.054 175.900 -0.186 0.000 1.136 234 Y CA 1.530 59.586 58.100 -0.072 0.000 1.147 234 Y CB -1.121 37.334 38.460 -0.008 0.000 0.987 234 Y HN 0.218 nan 8.280 nan 0.000 0.509 235 L N 0.307 121.346 121.223 -0.306 0.000 2.056 235 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 235 L C 1.660 178.404 176.870 -0.209 0.000 1.078 235 L CA 1.882 56.423 54.840 -0.499 0.000 0.749 235 L CB -0.817 40.623 42.059 -1.030 0.000 0.901 235 L HN 0.067 nan 8.230 nan 0.000 0.433 236 D N -0.996 119.313 120.400 -0.152 0.000 2.123 236 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 236 D C 2.041 178.341 176.300 0.001 0.000 0.992 236 D CA 1.876 55.840 54.000 -0.060 0.000 0.833 236 D CB -0.370 40.401 40.800 -0.047 0.000 0.954 236 D HN 0.365 nan 8.370 nan 0.000 0.455 237 T N 0.591 115.153 114.554 0.014 0.000 2.821 237 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 237 T C 2.022 176.775 174.700 0.089 0.000 1.046 237 T CA 1.245 63.397 62.100 0.087 0.000 1.139 237 T CB -0.203 68.748 68.868 0.137 0.000 0.871 237 T HN 0.198 nan 8.240 nan 0.000 0.454 238 A N 2.438 125.276 122.820 0.030 0.000 1.902 238 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 238 A C 2.290 179.941 177.584 0.111 0.000 1.181 238 A CA 1.423 53.486 52.037 0.042 0.000 0.623 238 A CB -0.608 18.394 19.000 0.004 0.000 0.818 238 A HN 0.368 nan 8.150 nan 0.000 0.443 239 N N 0.010 118.769 118.700 0.098 0.000 2.120 239 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 239 N C 1.647 177.273 175.510 0.193 0.000 1.024 239 N CA 1.412 54.562 53.050 0.167 0.000 0.852 239 N CB -0.281 38.268 38.487 0.103 0.000 1.003 239 N HN 0.547 nan 8.380 nan 0.000 0.424 240 K N 0.083 120.571 120.400 0.148 0.000 2.057 240 K HA -0.011 4.308 4.320 -0.002 0.000 0.206 240 K C 1.911 178.618 176.600 0.179 0.000 1.050 240 K CA 1.127 57.505 56.287 0.151 0.000 0.935 240 K CB -0.202 32.374 32.500 0.127 0.000 0.715 240 K HN 0.149 nan 8.250 nan 0.000 0.439 241 T N 1.209 115.885 114.554 0.203 0.000 2.777 241 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 241 T C 1.993 176.828 174.700 0.224 0.000 1.040 241 T CA 1.303 63.539 62.100 0.227 0.000 1.141 241 T CB -0.168 68.877 68.868 0.295 0.000 0.868 241 T HN 0.312 nan 8.240 nan 0.000 0.444 242 A N 1.479 124.435 122.820 0.226 0.000 1.877 242 A HA 0.161 4.480 4.320 -0.002 0.000 0.216 242 A C 2.640 180.278 177.584 0.089 0.000 1.186 242 A CA 1.830 53.995 52.037 0.213 0.000 0.620 242 A CB -1.129 18.026 19.000 0.258 0.000 0.822 242 A HN 0.497 nan 8.150 nan 0.000 0.443 243 A N -0.415 122.506 122.820 0.167 0.000 1.877 243 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 243 A C 2.095 179.726 177.584 0.077 0.000 1.186 243 A CA 1.755 53.886 52.037 0.156 0.000 0.620 243 A CB -0.602 18.527 19.000 0.214 0.000 0.822 243 A HN 0.567 nan 8.150 nan 0.000 0.443 244 I N -0.021 120.618 120.570 0.115 0.000 2.361 244 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 244 I C 2.424 178.608 176.117 0.111 0.000 1.133 244 I CA 1.681 63.052 61.300 0.118 0.000 1.413 244 I CB -0.223 37.894 38.000 0.196 0.000 1.073 244 I HN 0.227 nan 8.210 nan 0.000 0.424 245 S N 0.266 116.028 115.700 0.104 0.000 2.355 245 S HA -0.103 4.366 4.470 -0.002 0.000 0.222 245 S C 1.952 176.451 174.600 -0.167 0.000 1.031 245 S CA 1.468 59.689 58.200 0.035 0.000 0.993 245 S CB -0.417 62.801 63.200 0.030 0.000 0.859 245 S HN 0.439 nan 8.310 nan 0.000 0.453 246 L N 1.167 122.214 121.223 -0.293 0.000 2.093 246 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 246 L C 2.492 179.175 176.870 -0.312 0.000 1.085 246 L CA 1.261 55.792 54.840 -0.516 0.000 0.755 246 L CB -0.433 41.285 42.059 -0.567 0.000 0.904 246 L HN 0.275 nan 8.230 nan 0.000 0.435 247 K N 0.569 120.876 120.400 -0.154 0.000 2.057 247 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 247 K C 1.822 178.365 176.600 -0.096 0.000 1.050 247 K CA 1.509 57.739 56.287 -0.096 0.000 0.935 247 K CB 0.119 32.595 32.500 -0.040 0.000 0.715 247 K HN 0.303 nan 8.250 nan 0.000 0.439 248 E N -0.350 119.804 120.200 -0.077 0.000 2.364 248 E HA 0.051 4.400 4.350 -0.002 0.000 0.196 248 E C 1.471 178.038 176.600 -0.054 0.000 0.990 248 E CA 0.274 56.628 56.400 -0.077 0.000 0.886 248 E CB 0.402 30.033 29.700 -0.114 0.000 0.866 248 E HN 0.284 nan 8.360 nan 0.000 0.493 249 L N 0.889 122.083 121.223 -0.047 0.000 2.616 249 L HA 0.146 4.485 4.340 -0.002 0.000 0.229 249 L C 1.026 177.836 176.870 -0.100 0.000 1.110 249 L CA 0.122 54.970 54.840 0.014 0.000 0.884 249 L CB 0.246 42.404 42.059 0.164 0.000 1.115 249 L HN 0.049 nan 8.230 nan 0.000 0.481 250 T N -2.697 111.677 114.554 -0.299 0.000 2.950 250 T HA 0.635 4.984 4.350 -0.002 0.000 0.288 250 T C -0.620 173.976 174.700 -0.174 0.000 1.035 250 T CA -0.603 61.269 62.100 -0.380 0.000 1.028 250 T CB 3.029 71.525 68.868 -0.620 0.000 1.109 250 T HN 0.065 nan 8.240 nan 0.000 0.514 251 E N 0.055 120.188 120.200 -0.112 0.000 2.347 251 E HA 0.314 4.663 4.350 -0.002 0.000 0.285 251 E C -1.300 175.290 176.600 -0.016 0.000 0.925 251 E CA -0.601 55.769 56.400 -0.049 0.000 0.779 251 E CB 0.976 30.656 29.700 -0.034 0.000 1.233 251 E HN 0.776 nan 8.360 nan 0.000 0.414 252 D N 3.099 123.502 120.400 0.005 0.000 2.723 252 D HA -0.212 4.427 4.640 -0.002 0.000 0.236 252 D C 0.688 177.011 176.300 0.037 0.000 1.138 252 D CA 1.823 55.838 54.000 0.025 0.000 0.676 252 D CB -1.252 39.561 40.800 0.022 0.000 1.069 252 D HN 0.990 nan 8.370 nan 0.000 0.430 253 G N -0.579 108.258 108.800 0.062 0.000 2.179 253 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 253 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 253 G C 0.464 175.342 174.900 -0.038 0.000 0.977 253 G CA 0.702 45.836 45.100 0.057 0.000 0.641 253 G HN 0.859 nan 8.290 nan 0.000 0.533 254 I N -4.023 116.535 120.570 -0.019 0.000 3.174 254 I HA 0.835 5.004 4.170 -0.002 0.000 0.313 254 I C -0.266 175.764 176.117 -0.145 0.000 1.155 254 I CA -2.030 59.226 61.300 -0.073 0.000 0.977 254 I CB 1.347 39.344 38.000 -0.005 0.000 1.248 254 I HN -0.159 nan 8.210 nan 0.000 0.453 255 F N 2.205 122.065 119.950 -0.151 0.000 2.443 255 F HA 0.384 4.910 4.527 -0.002 0.000 0.353 255 F C 0.822 176.530 175.800 -0.153 0.000 1.101 255 F CA -0.005 57.892 58.000 -0.170 0.000 1.226 255 F CB 0.953 39.795 39.000 -0.263 0.000 1.140 255 F HN 0.342 nan 8.300 nan 0.000 0.557 256 K N 1.922 122.368 120.400 0.076 0.000 2.230 256 K HA 0.080 4.399 4.320 -0.002 0.000 0.253 256 K C -0.625 176.004 176.600 0.048 0.000 1.008 256 K CA -0.745 55.566 56.287 0.040 0.000 0.910 256 K CB 0.309 32.828 32.500 0.032 0.000 0.994 256 K HN 0.457 nan 8.250 nan 0.000 0.495 257 D N 2.064 122.480 120.400 0.027 0.000 2.423 257 D HA -0.019 4.620 4.640 -0.002 0.000 0.238 257 D C 0.396 176.727 176.300 0.053 0.000 1.142 257 D CA 0.508 54.519 54.000 0.019 0.000 0.884 257 D CB 0.720 41.528 40.800 0.013 0.000 1.199 257 D HN 0.450 nan 8.370 nan 0.000 0.438 258 E N -0.011 120.219 120.200 0.050 0.000 2.583 258 E HA 0.404 4.753 4.350 -0.002 0.000 0.213 258 E C 0.530 177.194 176.600 0.106 0.000 0.989 258 E CA -0.501 55.989 56.400 0.150 0.000 0.991 258 E CB 0.989 30.840 29.700 0.252 0.000 1.040 258 E HN 0.569 nan 8.360 nan 0.000 0.481 259 G N -0.250 108.556 108.800 0.009 0.000 2.316 259 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.468 259 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.468 259 G C -0.234 174.627 174.900 -0.065 0.000 1.523 259 G CA -0.373 44.713 45.100 -0.023 0.000 0.972 259 G HN 0.067 nan 8.290 nan 0.000 0.667 260 N N -0.703 117.975 118.700 -0.037 0.000 2.336 260 N HA 0.512 5.251 4.740 -0.002 0.000 0.189 260 N C 1.361 176.859 175.510 -0.019 0.000 1.113 260 N CA 1.305 54.340 53.050 -0.026 0.000 0.858 260 N CB 0.576 39.060 38.487 -0.005 0.000 0.970 260 N HN 1.669 nan 8.380 nan 0.000 0.471 261 G N -1.316 107.452 108.800 -0.053 0.000 2.569 261 G HA2 0.433 4.392 3.960 -0.002 0.000 0.249 261 G HA3 0.433 4.392 3.960 -0.002 0.000 0.249 261 G C 1.325 176.211 174.900 -0.024 0.000 1.216 261 G CA 0.267 45.354 45.100 -0.022 0.000 0.845 261 G HN 0.381 nan 8.290 nan 0.000 0.568 262 G N 0.111 108.985 108.800 0.123 0.000 2.433 262 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 262 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 262 G C 1.294 176.179 174.900 -0.025 0.000 1.186 262 G CA 1.293 46.500 45.100 0.178 0.000 0.779 262 G HN 0.546 nan 8.290 nan 0.000 0.543 263 D N 1.075 121.556 120.400 0.135 0.000 2.133 263 D HA -0.102 4.537 4.640 -0.002 0.000 0.195 263 D C 2.414 178.314 176.300 -0.666 0.000 0.997 263 D CA 1.251 55.317 54.000 0.109 0.000 0.840 263 D CB -0.302 40.695 40.800 0.329 0.000 0.947 263 D HN 0.368 nan 8.370 nan 0.000 0.452 264 E N 0.165 119.743 120.200 -1.037 0.000 2.267 264 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 264 E C 2.134 178.073 176.600 -1.101 0.000 0.998 264 E CA 1.009 56.340 56.400 -1.782 0.000 0.830 264 E CB -0.554 28.540 29.700 -1.010 0.000 0.751 264 E HN 0.338 nan 8.360 nan 0.000 0.491 265 G N 0.404 108.770 108.800 -0.724 0.000 2.462 265 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.220 265 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.220 265 G C 1.422 175.995 174.900 -0.545 0.000 1.121 265 G CA 0.361 45.135 45.100 -0.544 0.000 0.758 265 G HN 0.245 nan 8.290 nan 0.000 0.559 266 L N -0.398 120.413 121.223 -0.687 0.000 2.446 266 L HA 0.204 4.543 4.340 -0.002 0.000 0.219 266 L C 2.277 179.012 176.870 -0.224 0.000 1.116 266 L CA -0.200 54.297 54.840 -0.571 0.000 0.844 266 L CB -0.102 41.389 42.059 -0.947 0.000 0.970 266 L HN 0.054 nan 8.230 nan 0.000 0.457 267 F N 1.280 120.968 119.950 -0.438 0.000 2.065 267 F HA -0.311 4.215 4.527 -0.002 0.000 0.298 267 F C 2.508 178.217 175.800 -0.152 0.000 1.112 267 F CA 1.718 59.492 58.000 -0.376 0.000 1.212 267 F CB -1.176 37.559 39.000 -0.442 0.000 0.975 267 F HN 0.209 nan 8.300 nan 0.000 0.476 268 K N -0.144 120.258 120.400 0.004 0.000 2.283 268 K HA 0.033 4.352 4.320 -0.002 0.000 0.202 268 K C 2.274 179.017 176.600 0.238 0.000 1.048 268 K CA 1.276 57.522 56.287 -0.069 0.000 0.948 268 K CB -1.001 31.324 32.500 -0.291 0.000 0.742 268 K HN 0.234 nan 8.250 nan 0.000 0.458 269 G N 2.121 111.017 108.800 0.160 0.000 2.418 269 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 269 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 269 G C 1.521 176.549 174.900 0.214 0.000 1.158 269 G CA 0.786 46.000 45.100 0.189 0.000 0.771 269 G HN 0.239 nan 8.290 nan 0.000 0.545 270 I N -0.397 120.268 120.570 0.159 0.000 2.315 270 I HA -0.087 4.082 4.170 -0.002 0.000 0.248 270 I C 2.391 178.721 176.117 0.355 0.000 1.117 270 I CA 0.801 62.254 61.300 0.256 0.000 1.404 270 I CB -0.240 37.935 38.000 0.291 0.000 1.071 270 I HN 0.192 nan 8.210 nan 0.000 0.419 271 F N 1.128 121.182 119.950 0.173 0.000 2.102 271 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 271 F C 2.359 178.246 175.800 0.145 0.000 1.105 271 F CA 1.627 59.682 58.000 0.092 0.000 1.239 271 F CB -0.528 38.325 39.000 -0.245 0.000 0.991 271 F HN -0.067 nan 8.300 nan 0.000 0.474 272 Y N 0.518 120.990 120.300 0.287 0.000 2.193 272 Y HA -0.268 4.281 4.550 -0.002 0.000 0.285 272 Y C 2.798 178.783 175.900 0.141 0.000 1.166 272 Y CA 2.121 60.402 58.100 0.301 0.000 1.181 272 Y CB -0.658 37.991 38.460 0.316 0.000 0.976 272 Y HN 0.053 nan 8.280 nan 0.000 0.520 273 R N -0.752 119.843 120.500 0.158 0.000 2.070 273 R HA -0.215 4.124 4.340 -0.002 0.000 0.233 273 R C 1.744 177.921 176.300 -0.205 0.000 1.137 273 R CA 2.073 58.120 56.100 -0.087 0.000 0.945 273 R CB -0.585 29.534 30.300 -0.302 0.000 0.845 273 R HN 0.324 nan 8.270 nan 0.000 0.430 274 Y N -0.887 119.481 120.300 0.114 0.000 2.395 274 Y HA -0.073 4.476 4.550 -0.002 0.000 0.293 274 Y C 1.821 177.715 175.900 -0.010 0.000 1.123 274 Y CA 0.540 58.677 58.100 0.061 0.000 1.227 274 Y CB -0.382 38.112 38.460 0.057 0.000 1.012 274 Y HN 0.127 nan 8.280 nan 0.000 0.552 275 F N 0.687 120.500 119.950 -0.229 0.000 2.186 275 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 275 F C 2.115 177.888 175.800 -0.045 0.000 1.090 275 F CA 1.716 59.521 58.000 -0.325 0.000 1.307 275 F CB -0.671 37.919 39.000 -0.684 0.000 1.019 275 F HN -0.115 nan 8.300 nan 0.000 0.489 276 T N -0.031 114.528 114.554 0.008 0.000 2.867 276 T HA -0.150 4.199 4.350 -0.002 0.000 0.268 276 T C 1.464 176.153 174.700 -0.018 0.000 1.057 276 T CA 1.478 63.569 62.100 -0.016 0.000 1.136 276 T CB -0.311 68.614 68.868 0.095 0.000 0.874 276 T HN 0.241 nan 8.240 nan 0.000 0.466 277 D N 0.978 121.393 120.400 0.025 0.000 2.144 277 D HA -0.029 4.610 4.640 -0.002 0.000 0.200 277 D C 2.014 178.328 176.300 0.023 0.000 0.978 277 D CA 0.565 54.595 54.000 0.050 0.000 0.833 277 D CB -0.328 40.558 40.800 0.144 0.000 0.961 277 D HN 0.213 nan 8.370 nan 0.000 0.470 278 L N 0.905 122.126 121.223 -0.003 0.000 2.083 278 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 278 L C 2.125 178.979 176.870 -0.027 0.000 1.083 278 L CA 1.205 56.041 54.840 -0.005 0.000 0.752 278 L CB -0.415 41.644 42.059 -0.001 0.000 0.899 278 L HN -0.023 nan 8.230 nan 0.000 0.433 279 I N -0.558 119.943 120.570 -0.115 0.000 2.179 279 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 279 I C 2.339 178.478 176.117 0.037 0.000 1.088 279 I CA 1.545 62.806 61.300 -0.065 0.000 1.357 279 I CB -0.392 37.536 38.000 -0.120 0.000 1.051 279 I HN 0.351 nan 8.210 nan 0.000 0.409 280 E N 0.254 120.484 120.200 0.049 0.000 2.150 280 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 280 E C 1.961 178.636 176.600 0.126 0.000 0.985 280 E CA 1.044 57.515 56.400 0.118 0.000 0.814 280 E CB -0.034 29.675 29.700 0.015 0.000 0.752 280 E HN 0.357 nan 8.360 nan 0.000 0.466 281 E N 0.591 120.837 120.200 0.077 0.000 2.107 281 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 281 E C 1.910 178.590 176.600 0.134 0.000 0.982 281 E CA 1.780 58.271 56.400 0.151 0.000 0.809 281 E CB -0.026 29.743 29.700 0.114 0.000 0.756 281 E HN 0.256 nan 8.360 nan 0.000 0.459 282 T N -3.303 111.298 114.554 0.077 0.000 3.001 282 T HA 0.486 4.835 4.350 -0.002 0.000 0.251 282 T C 1.082 175.811 174.700 0.049 0.000 1.040 282 T CA 0.423 62.542 62.100 0.031 0.000 0.985 282 T CB 0.041 68.906 68.868 -0.006 0.000 1.011 282 T HN 0.418 nan 8.240 nan 0.000 0.509 283 A N 1.739 124.615 122.820 0.093 0.000 2.832 283 A HA -0.189 4.130 4.320 -0.002 0.000 0.280 283 A C 0.414 178.019 177.584 0.036 0.000 1.464 283 A CA 0.654 52.750 52.037 0.098 0.000 0.804 283 A CB -2.736 16.341 19.000 0.128 0.000 1.020 283 A HN 0.652 nan 8.150 nan 0.000 0.563 284 N N 0.039 118.732 118.700 -0.011 0.000 2.406 284 N HA 0.135 4.874 4.740 -0.002 0.000 0.265 284 N C 1.049 176.542 175.510 -0.028 0.000 1.203 284 N CA -0.043 52.947 53.050 -0.099 0.000 0.945 284 N CB 0.509 38.834 38.487 -0.270 0.000 1.165 284 N HN 0.335 nan 8.380 nan 0.000 0.485 285 K N 2.186 122.584 120.400 -0.003 0.000 2.288 285 K HA -0.010 4.309 4.320 -0.002 0.000 0.201 285 K C 1.376 178.031 176.600 0.092 0.000 1.048 285 K CA 0.789 57.109 56.287 0.056 0.000 0.956 285 K CB -0.219 32.315 32.500 0.056 0.000 0.746 285 K HN 0.486 nan 8.250 nan 0.000 0.461 286 T N 0.895 115.478 114.554 0.048 0.000 2.812 286 T HA -0.086 4.263 4.350 -0.002 0.000 0.264 286 T C 1.522 176.437 174.700 0.359 0.000 1.042 286 T CA 1.008 63.192 62.100 0.140 0.000 1.140 286 T CB -0.205 68.695 68.868 0.052 0.000 0.870 286 T HN 0.070 nan 8.240 nan 0.000 0.445 287 Y N 1.538 121.947 120.300 0.182 0.000 2.293 287 Y HA 0.096 4.645 4.550 -0.002 0.000 0.291 287 Y C 2.535 178.585 175.900 0.250 0.000 1.137 287 Y CA 0.048 58.310 58.100 0.270 0.000 1.202 287 Y CB -0.716 37.747 38.460 0.005 0.000 0.990 287 Y HN 0.130 nan 8.280 nan 0.000 0.537 288 R N 0.584 121.255 120.500 0.284 0.000 2.081 288 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 288 R C 1.413 177.856 176.300 0.239 0.000 1.131 288 R CA 1.901 58.123 56.100 0.203 0.000 0.960 288 R CB -0.157 30.222 30.300 0.131 0.000 0.856 288 R HN 0.185 nan 8.270 nan 0.000 0.436 289 D N -0.005 120.546 120.400 0.251 0.000 2.178 289 D HA -0.168 4.471 4.640 -0.002 0.000 0.202 289 D C 1.549 178.008 176.300 0.265 0.000 0.974 289 D CA 0.882 55.018 54.000 0.226 0.000 0.841 289 D CB -0.334 40.587 40.800 0.202 0.000 0.953 289 D HN 0.220 nan 8.370 nan 0.000 0.478 290 F N 1.534 121.641 119.950 0.261 0.000 2.134 290 F HA -0.223 4.302 4.527 -0.002 0.000 0.299 290 F C 2.122 178.109 175.800 0.313 0.000 1.097 290 F CA 1.047 59.206 58.000 0.265 0.000 1.264 290 F CB -0.260 38.923 39.000 0.305 0.000 1.001 290 F HN -0.217 nan 8.300 nan 0.000 0.479 291 V N 0.168 120.317 119.914 0.393 0.000 2.261 291 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 291 V C 2.398 178.503 176.094 0.020 0.000 1.047 291 V CA 1.681 64.193 62.300 0.353 0.000 1.015 291 V CB -0.812 31.270 31.823 0.432 0.000 0.642 291 V HN 0.278 nan 8.190 nan 0.000 0.446 292 L N 0.562 121.761 121.223 -0.041 0.000 2.046 292 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 292 L C 2.216 179.055 176.870 -0.052 0.000 1.077 292 L CA 1.762 56.487 54.840 -0.191 0.000 0.747 292 L CB -1.390 40.673 42.059 0.007 0.000 0.896 292 L HN 0.366 nan 8.230 nan 0.000 0.432 293 N N -0.901 117.808 118.700 0.015 0.000 2.188 293 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 293 N C 2.042 177.538 175.510 -0.024 0.000 1.018 293 N CA 1.399 54.469 53.050 0.033 0.000 0.858 293 N CB -0.357 38.154 38.487 0.041 0.000 0.989 293 N HN 0.458 nan 8.380 nan 0.000 0.426 294 S N -0.562 115.060 115.700 -0.129 0.000 2.387 294 S HA -0.055 4.414 4.470 -0.002 0.000 0.226 294 S C 2.297 176.971 174.600 0.124 0.000 1.026 294 S CA 0.624 58.816 58.200 -0.012 0.000 0.972 294 S CB -0.767 62.361 63.200 -0.120 0.000 0.814 294 S HN 0.332 nan 8.310 nan 0.000 0.477 295 C N 1.286 120.535 119.300 -0.085 0.000 2.432 295 C HA 0.084 4.543 4.460 -0.002 0.000 0.280 295 C C 2.923 177.844 174.990 -0.116 0.000 1.353 295 C CA 0.938 59.761 59.018 -0.325 0.000 1.766 295 C CB -1.186 26.116 27.740 -0.729 0.000 1.924 295 C HN 0.661 nan 8.230 nan 0.000 0.509 296 Q N 1.192 121.048 119.800 0.092 0.000 2.119 296 Q HA -0.036 4.303 4.340 -0.002 0.000 0.201 296 Q C 1.826 177.854 176.000 0.047 0.000 0.972 296 Q CA 1.745 57.671 55.803 0.205 0.000 0.847 296 Q CB -0.414 28.460 28.738 0.226 0.000 0.903 296 Q HN 0.665 nan 8.270 nan 0.000 0.433 297 I N -0.173 120.425 120.570 0.046 0.000 2.315 297 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 297 I C 2.011 178.130 176.117 0.002 0.000 1.117 297 I CA 0.564 61.896 61.300 0.053 0.000 1.404 297 I CB -0.312 37.756 38.000 0.112 0.000 1.071 297 I HN 0.273 nan 8.210 nan 0.000 0.419 298 L N 1.211 122.377 121.223 -0.095 0.000 1.989 298 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 298 L C 2.569 179.272 176.870 -0.278 0.000 1.071 298 L CA 2.139 56.776 54.840 -0.339 0.000 0.749 298 L CB -0.654 40.844 42.059 -0.936 0.000 0.890 298 L HN 0.230 nan 8.230 nan 0.000 0.431 299 V N -3.038 116.704 119.914 -0.287 0.000 2.626 299 V HA -0.175 3.944 4.120 -0.002 0.000 0.252 299 V C 2.035 178.046 176.094 -0.138 0.000 1.067 299 V CA 1.788 63.908 62.300 -0.300 0.000 1.081 299 V CB -1.187 30.234 31.823 -0.670 0.000 0.686 299 V HN 0.600 nan 8.190 nan 0.000 0.468 300 E N 0.796 120.947 120.200 -0.083 0.000 2.427 300 E HA -0.004 4.344 4.350 -0.002 0.000 0.196 300 E C 1.191 177.783 176.600 -0.013 0.000 1.028 300 E CA 0.830 57.215 56.400 -0.025 0.000 0.864 300 E CB -0.068 29.631 29.700 -0.001 0.000 0.813 300 E HN 0.708 nan 8.360 nan 0.000 0.514 301 N N -0.650 118.032 118.700 -0.030 0.000 2.168 301 N HA 0.100 4.839 4.740 -0.002 0.000 0.216 301 N C 0.763 176.257 175.510 -0.025 0.000 1.259 301 N CA 0.251 53.294 53.050 -0.011 0.000 0.902 301 N CB 1.063 39.558 38.487 0.012 0.000 1.079 301 N HN -0.007 nan 8.380 nan 0.000 0.507 302 A N 0.816 123.599 122.820 -0.061 0.000 2.307 302 A HA 0.107 4.426 4.320 -0.002 0.000 0.218 302 A C 0.504 178.074 177.584 -0.022 0.000 1.228 302 A CA 0.179 52.175 52.037 -0.068 0.000 0.857 302 A CB 0.085 19.002 19.000 -0.139 0.000 0.897 302 A HN -0.129 nan 8.150 nan 0.000 0.495 303 K N 0.328 120.733 120.400 0.009 0.000 2.412 303 K HA 0.323 4.642 4.320 -0.002 0.000 0.281 303 K C -0.877 175.765 176.600 0.070 0.000 1.027 303 K CA -0.074 56.245 56.287 0.053 0.000 0.989 303 K CB 1.049 33.579 32.500 0.050 0.000 0.935 303 K HN 0.235 nan 8.250 nan 0.000 0.475 304 L N 3.287 124.594 121.223 0.139 0.000 2.611 304 L HA 0.245 4.584 4.340 -0.002 0.000 0.263 304 L C -1.173 175.859 176.870 0.269 0.000 0.969 304 L CA -0.017 54.931 54.840 0.180 0.000 0.894 304 L CB 0.821 42.969 42.059 0.149 0.000 1.229 304 L HN 0.640 nan 8.230 nan 0.000 0.416 305 D N 4.399 124.907 120.400 0.179 0.000 2.708 305 D HA -0.125 4.514 4.640 -0.002 0.000 0.236 305 D C 1.252 177.663 176.300 0.185 0.000 1.146 305 D CA 2.142 56.243 54.000 0.168 0.000 0.662 305 D CB -1.039 39.866 40.800 0.175 0.000 1.059 305 D HN 1.420 nan 8.370 nan 0.000 0.428 306 G N -2.355 106.500 108.800 0.091 0.000 2.199 306 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.254 306 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.254 306 G C 0.258 175.029 174.900 -0.214 0.000 0.982 306 G CA 0.597 45.655 45.100 -0.070 0.000 0.632 306 G HN 0.478 nan 8.290 nan 0.000 0.529 307 Y N -0.862 119.485 120.300 0.079 0.000 2.732 307 Y HA 0.789 5.338 4.550 -0.002 0.000 0.327 307 Y C 0.754 176.762 175.900 0.181 0.000 1.162 307 Y CA -1.131 57.039 58.100 0.118 0.000 1.238 307 Y CB 1.014 39.519 38.460 0.074 0.000 1.443 307 Y HN 0.061 nan 8.280 nan 0.000 0.584 308 L N 2.114 123.578 121.223 0.402 0.000 2.319 308 L HA 0.431 4.770 4.340 -0.002 0.000 0.281 308 L C -1.079 175.875 176.870 0.140 0.000 1.005 308 L CA -0.482 54.479 54.840 0.201 0.000 0.828 308 L CB 1.416 43.539 42.059 0.106 0.000 1.227 308 L HN 0.358 nan 8.230 nan 0.000 0.415 314 W N 2.580 123.888 121.300 0.013 0.000 2.465 314 W HA 0.059 4.718 4.660 -0.002 0.000 0.268 314 W C 2.012 178.527 176.519 -0.007 0.000 1.242 314 W CA 0.468 57.809 57.345 -0.006 0.000 1.248 314 W CB -0.192 29.264 29.460 -0.007 0.000 1.118 314 W HN 0.580 nan 8.180 nan 0.000 0.587 315 K N 0.982 121.512 120.400 0.217 0.000 2.137 315 K HA -0.052 4.267 4.320 -0.002 0.000 0.202 315 K C 0.448 177.100 176.600 0.086 0.000 1.052 315 K CA 0.879 57.241 56.287 0.125 0.000 0.961 315 K CB -0.153 32.402 32.500 0.093 0.000 0.741 315 K HN 0.009 nan 8.250 nan 0.000 0.452 316 E N 1.524 121.775 120.200 0.086 0.000 2.373 316 E HA 0.048 4.397 4.350 -0.002 0.000 0.263 316 E C -0.425 176.204 176.600 0.048 0.000 1.073 316 E CA -0.436 55.999 56.400 0.058 0.000 0.894 316 E CB 0.634 30.366 29.700 0.053 0.000 1.008 316 E HN -0.017 nan 8.360 nan 0.000 0.420 317 K N 2.124 122.543 120.400 0.032 0.000 2.258 317 K HA 0.191 4.510 4.320 -0.002 0.000 0.264 317 K C -2.333 174.277 176.600 0.017 0.000 1.007 317 K CA -2.007 54.292 56.287 0.021 0.000 0.941 317 K CB -0.281 32.231 32.500 0.019 0.000 0.966 317 K HN 0.255 nan 8.250 nan 0.000 0.480 318 P HA 0.008 nan 4.420 nan 0.000 0.260 318 P C -0.941 176.364 177.300 0.008 0.000 1.185 318 P CA 0.670 63.764 63.100 -0.010 0.000 0.763 318 P CB 0.466 32.132 31.700 -0.056 0.000 0.776 319 S N 1.620 117.330 115.700 0.016 0.000 2.556 319 S HA 0.759 5.228 4.470 -0.002 0.000 0.271 319 S C 0.122 174.731 174.600 0.014 0.000 1.135 319 S CA -0.013 58.196 58.200 0.015 0.000 0.858 319 S CB 1.939 65.147 63.200 0.014 0.000 1.114 319 S HN 0.844 nan 8.310 nan 0.000 0.468 320 G N 1.977 110.776 108.800 -0.002 0.000 2.641 320 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 320 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 320 G C -0.528 174.367 174.900 -0.007 0.000 1.315 320 G CA -0.105 44.987 45.100 -0.013 0.000 0.907 320 G HN 0.798 nan 8.290 nan 0.000 0.572 321 K N 0.161 120.556 120.400 -0.009 0.000 2.316 321 K HA 0.522 4.841 4.320 -0.002 0.000 0.289 321 K C 0.013 176.714 176.600 0.168 0.000 1.070 321 K CA -0.272 56.031 56.287 0.027 0.000 0.928 321 K CB -0.013 32.427 32.500 -0.100 0.000 1.039 321 K HN 0.387 nan 8.250 nan 0.000 0.480 322 I N 7.842 128.578 120.570 0.277 0.000 2.362 322 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 322 I C -2.034 174.357 176.117 0.456 0.000 0.994 322 I CA -2.565 58.921 61.300 0.309 0.000 1.158 322 I CB 1.761 39.895 38.000 0.224 0.000 1.315 322 I HN 0.515 nan 8.210 nan 0.000 0.451 323 P HA 0.046 nan 4.420 nan 0.000 0.278 323 P C -0.054 177.044 177.300 -0.337 0.000 1.238 323 P CA -0.195 62.815 63.100 -0.151 0.000 0.794 323 P CB 0.593 32.092 31.700 -0.335 0.000 0.955 324 Y N 0.445 120.347 120.300 -0.664 0.000 2.680 324 Y HA -0.072 4.477 4.550 -0.002 0.000 0.303 324 Y C 1.970 177.357 175.900 -0.854 0.000 1.166 324 Y CA 0.837 58.307 58.100 -1.050 0.000 1.344 324 Y CB -1.574 36.001 38.460 -1.474 0.000 1.002 324 Y HN 0.277 nan 8.280 nan 0.000 0.537 325 S N 0.481 115.349 115.700 -1.387 0.000 2.383 325 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 325 S C 2.202 176.324 174.600 -0.798 0.000 1.026 325 S CA 0.744 58.026 58.200 -1.532 0.000 0.981 325 S CB -0.891 60.896 63.200 -2.355 0.000 0.818 325 S HN 0.595 nan 8.310 nan 0.000 0.472 326 A N 1.766 124.243 122.820 -0.572 0.000 1.898 326 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 326 A C 2.159 179.643 177.584 -0.167 0.000 1.181 326 A CA 1.634 53.504 52.037 -0.278 0.000 0.620 326 A CB -0.874 18.034 19.000 -0.154 0.000 0.819 326 A HN 0.551 nan 8.150 nan 0.000 0.442 327 E N 0.272 120.361 120.200 -0.184 0.000 2.085 327 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 327 E C 1.813 178.342 176.600 -0.118 0.000 0.994 327 E CA 1.297 57.637 56.400 -0.100 0.000 0.801 327 E CB -0.397 29.253 29.700 -0.084 0.000 0.743 327 E HN 0.599 nan 8.360 nan 0.000 0.453 328 L N 0.342 121.452 121.223 -0.189 0.000 2.046 328 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 328 L C 2.584 179.383 176.870 -0.119 0.000 1.077 328 L CA 1.536 56.284 54.840 -0.154 0.000 0.747 328 L CB -0.621 41.301 42.059 -0.229 0.000 0.896 328 L HN 0.250 nan 8.230 nan 0.000 0.432 329 S N -0.424 115.195 115.700 -0.134 0.000 2.423 329 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 329 S C 1.332 175.965 174.600 0.056 0.000 1.014 329 S CA 0.401 58.591 58.200 -0.016 0.000 0.965 329 S CB -1.074 62.135 63.200 0.016 0.000 0.785 329 S HN 0.355 nan 8.310 nan 0.000 0.495 333 A N 1.619 124.388 122.820 -0.086 0.000 1.883 333 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 333 A C 2.097 179.558 177.584 -0.204 0.000 1.186 333 A CA 1.799 53.695 52.037 -0.234 0.000 0.624 333 A CB -0.739 17.969 19.000 -0.486 0.000 0.822 333 A HN 0.403 nan 8.150 nan 0.000 0.444 334 L N -0.534 120.572 121.223 -0.196 0.000 2.093 334 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 334 L C 1.328 178.181 176.870 -0.027 0.000 1.085 334 L CA 0.433 55.195 54.840 -0.129 0.000 0.755 334 L CB -0.534 41.495 42.059 -0.051 0.000 0.904 334 L HN 0.359 nan 8.230 nan 0.000 0.435 338 A N 0.776 123.613 122.820 0.027 0.000 1.908 338 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 338 A C 1.977 179.593 177.584 0.053 0.000 1.181 338 A CA 2.376 54.490 52.037 0.127 0.000 0.627 338 A CB -0.497 18.580 19.000 0.128 0.000 0.818 338 A HN 0.559 nan 8.150 nan 0.000 0.445 339 K N -0.992 119.428 120.400 0.034 0.000 2.057 339 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 339 K C 1.751 178.316 176.600 -0.057 0.000 1.050 339 K CA 1.171 57.469 56.287 0.019 0.000 0.935 339 K CB -0.234 32.324 32.500 0.098 0.000 0.715 339 K HN 0.269 nan 8.250 nan 0.000 0.439 340 L N 1.997 123.214 121.223 -0.011 0.000 2.083 340 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 340 L C 2.232 179.087 176.870 -0.025 0.000 1.083 340 L CA 1.738 56.572 54.840 -0.009 0.000 0.752 340 L CB -0.876 41.188 42.059 0.008 0.000 0.899 340 L HN 0.354 nan 8.230 nan 0.000 0.433 341 E N -0.545 119.666 120.200 0.019 0.000 2.204 341 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 341 E C 2.164 178.742 176.600 -0.036 0.000 0.990 341 E CA 0.722 57.171 56.400 0.082 0.000 0.821 341 E CB -0.030 29.804 29.700 0.224 0.000 0.750 341 E HN 0.482 nan 8.360 nan 0.000 0.477 342 L N 0.690 121.810 121.223 -0.173 0.000 2.465 342 L HA -0.021 4.318 4.340 -0.002 0.000 0.224 342 L C 0.118 176.766 176.870 -0.371 0.000 1.145 342 L CA 0.528 55.181 54.840 -0.312 0.000 0.834 342 L CB -0.390 41.331 42.059 -0.564 0.000 0.944 342 L HN 0.143 nan 8.230 nan 0.000 0.451 343 E N -0.137 119.881 120.200 -0.304 0.000 2.230 343 E HA -0.240 4.109 4.350 -0.002 0.000 0.206 343 E C -0.172 176.138 176.600 -0.482 0.000 1.309 343 E CA 0.155 56.392 56.400 -0.272 0.000 0.697 343 E CB -1.655 27.951 29.700 -0.158 0.000 1.146 343 E HN 0.597 nan 8.360 nan 0.000 0.363 344 H N 0.430 119.314 119.070 -0.310 0.000 2.815 344 H HA 0.125 4.680 4.556 -0.002 0.000 0.350 344 H C 0.508 175.475 175.328 -0.602 0.000 1.080 344 H CA -0.377 55.404 56.048 -0.445 0.000 1.433 344 H CB 0.573 30.158 29.762 -0.295 0.000 1.432 344 H HN 0.193 nan 8.280 nan 0.000 0.592 345 H N 2.469 121.418 119.070 -0.202 0.000 2.519 345 H HA 0.105 4.660 4.556 -0.002 0.000 0.316 345 H C 0.062 175.167 175.328 -0.372 0.000 1.065 345 H CA -0.231 55.702 56.048 -0.192 0.000 1.264 345 H CB 1.021 30.738 29.762 -0.075 0.000 1.413 345 H HN 0.833 nan 8.280 nan 0.000 0.465 346 H N 0.708 119.844 119.070 0.110 0.000 3.017 346 H HA 0.182 4.737 4.556 -0.002 0.000 0.255 346 H C -0.113 174.983 175.328 -0.385 0.000 0.990 346 H CA 0.152 56.130 56.048 -0.116 0.000 1.205 346 H CB 0.944 30.654 29.762 -0.086 0.000 1.460 346 H HN 0.586 nan 8.280 nan 0.000 0.478 347 H N -1.527 117.683 119.070 0.234 0.000 3.012 347 H HA 0.210 4.765 4.556 -0.002 0.000 0.367 347 H C -0.882 174.563 175.328 0.195 0.000 1.211 347 H CA -0.759 55.401 56.048 0.186 0.000 1.139 347 H CB 1.653 31.516 29.762 0.168 0.000 1.838 347 H HN 0.198 nan 8.280 nan 0.000 0.550 348 H N 0.000 119.176 119.070 0.176 0.000 2.539 348 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 348 H CA 0.000 56.099 56.048 0.085 0.000 1.023 348 H CB 0.000 29.793 29.762 0.051 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496