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 3kdp_1_D DATA FIRST_RESID 18 DATA SEQUENCE NSEKKEFLGR TGGSWFKILL FYVIFYGCLA GIFIGTIQVM LLTISEFKPT DATA SEQUENCE YQDRVAPPGL TQIPQSQKTE ISFRPNDPQS YESYVVSIVR FLEKYKDLAQ DATA SEQUENCE KDDMIFEDcG NVPSELKERG EYNNERGERK VcRSRLEWLG NcSGLNDETY DATA SEQUENCE GYKDGKPcVI IKLNRVLGFK PKPPKNESLE TYPVMKYNPY VLPVHcTGKR DATA SEQUENCE DEDKEKVGTM EYFGLGGYPG FPLQYYPYYG KLLQPKYLQP LMAVQFTNLT DATA SEQUENCE MDTEIRIEcK AYGENIGYSE KDRFQGRFDV KIEVKS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.516 175.510 0.010 0.000 1.280 18 N CA 0.000 53.052 53.050 0.004 0.000 0.885 18 N CB 0.000 38.487 38.487 0.000 0.000 1.341 19 S N -0.156 115.552 115.700 0.014 0.000 2.614 19 S HA 0.214 4.684 4.470 -0.000 0.000 0.288 19 S C 0.783 175.402 174.600 0.032 0.000 1.137 19 S CA -0.657 57.558 58.200 0.024 0.000 0.992 19 S CB 2.604 65.820 63.200 0.027 0.000 1.026 19 S HN 0.250 nan 8.310 nan 0.000 0.486 20 E N 2.607 122.832 120.200 0.041 0.000 2.077 20 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 20 E C 0.283 176.920 176.600 0.061 0.000 0.989 20 E CA 1.134 57.566 56.400 0.054 0.000 0.800 20 E CB 0.188 29.930 29.700 0.071 0.000 0.746 20 E HN 0.438 nan 8.360 nan 0.000 0.452 21 K N 0.305 120.742 120.400 0.062 0.000 2.138 21 K HA 0.196 4.516 4.320 -0.000 0.000 0.251 21 K C 0.119 176.771 176.600 0.086 0.000 1.015 21 K CA 0.016 56.346 56.287 0.073 0.000 0.917 21 K CB 1.221 33.761 32.500 0.066 0.000 1.021 21 K HN -0.062 nan 8.250 nan 0.000 0.485 22 K N -0.269 120.204 120.400 0.122 0.000 4.340 22 K HA -0.060 4.260 4.320 -0.000 0.000 0.585 22 K C -0.310 176.374 176.600 0.139 0.000 0.885 22 K CA -0.520 55.833 56.287 0.110 0.000 0.862 22 K CB 0.257 32.806 32.500 0.081 0.000 1.669 22 K HN 0.653 nan 8.250 nan 0.000 0.748 23 E N -0.216 120.018 120.200 0.057 0.000 4.001 23 E HA -0.324 4.026 4.350 -0.000 0.000 0.234 23 E C 1.288 177.844 176.600 -0.073 0.000 1.285 23 E CA 2.841 59.209 56.400 -0.053 0.000 2.099 23 E CB -1.446 28.168 29.700 -0.144 0.000 1.843 23 E HN 0.544 nan 8.360 nan 0.000 0.275 24 F N 0.947 120.900 119.950 0.005 0.000 2.549 24 F HA -0.110 4.417 4.527 -0.000 0.000 0.295 24 F C 2.360 178.162 175.800 0.002 0.000 1.124 24 F CA 0.851 58.853 58.000 0.003 0.000 1.482 24 F CB -0.217 38.784 39.000 0.002 0.000 1.108 24 F HN 0.064 nan 8.300 nan 0.000 0.602 25 L N -2.354 118.958 121.223 0.148 0.000 3.701 25 L HA 0.534 4.874 4.340 -0.000 0.000 0.182 25 L C 1.621 178.522 176.870 0.052 0.000 1.227 25 L CA 0.510 55.406 54.840 0.094 0.000 0.926 25 L CB -0.129 41.987 42.059 0.095 0.000 1.561 25 L HN -0.078 nan 8.230 nan 0.000 0.672 26 G N 0.085 108.916 108.800 0.052 0.000 2.215 26 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.187 26 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.187 26 G C 0.003 174.941 174.900 0.064 0.000 1.039 26 G CA -0.121 45.004 45.100 0.043 0.000 0.771 26 G HN 0.216 nan 8.290 nan 0.000 0.507 27 R N -2.449 118.096 120.500 0.075 0.000 4.090 27 R HA -0.226 4.114 4.340 -0.000 0.000 0.361 27 R C 1.739 178.098 176.300 0.099 0.000 0.241 27 R CA 1.125 57.286 56.100 0.101 0.000 1.173 27 R CB -1.749 28.630 30.300 0.132 0.000 1.136 27 R HN 0.479 nan 8.270 nan 0.000 0.493 28 T N -1.318 113.328 114.554 0.153 0.000 2.737 28 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 28 T C 1.433 176.093 174.700 -0.067 0.000 1.038 28 T CA 1.406 63.555 62.100 0.082 0.000 1.144 28 T CB -0.139 68.836 68.868 0.178 0.000 0.866 28 T HN 0.758 nan 8.240 nan 0.000 0.434 29 G N -0.319 108.459 108.800 -0.036 0.000 2.512 29 G HA2 0.428 4.388 3.960 -0.000 0.000 0.193 29 G HA3 0.428 4.388 3.960 -0.000 0.000 0.193 29 G C 0.954 175.909 174.900 0.093 0.000 1.278 29 G CA 0.278 45.301 45.100 -0.127 0.000 0.722 29 G HN 0.913 nan 8.290 nan 0.000 0.925 30 G N 0.312 109.305 108.800 0.321 0.000 2.338 30 G HA2 0.170 4.130 3.960 -0.000 0.000 0.296 30 G HA3 0.170 4.130 3.960 -0.000 0.000 0.296 30 G C 0.325 175.376 174.900 0.253 0.000 1.040 30 G CA 1.561 46.822 45.100 0.268 0.000 1.004 30 G HN 2.094 nan 8.290 nan 0.000 0.509 31 S N -2.361 113.594 115.700 0.425 0.000 3.611 31 S HA -0.042 4.428 4.470 -0.000 0.000 0.843 31 S C 0.717 175.433 174.600 0.194 0.000 0.399 31 S CA 0.594 59.012 58.200 0.364 0.000 1.357 31 S CB -1.513 61.819 63.200 0.220 0.000 0.758 31 S HN 1.999 nan 8.310 nan 0.000 1.083 32 W N 1.357 122.687 121.300 0.050 0.000 0.476 32 W HA -0.448 4.212 4.660 -0.000 0.000 0.215 32 W C 1.202 177.771 176.519 0.084 0.000 0.914 32 W CA 1.254 58.625 57.345 0.044 0.000 0.333 32 W CB -1.925 27.564 29.460 0.048 0.000 1.907 32 W HN 0.677 nan 8.180 nan 0.000 1.273 33 F N 1.519 121.634 119.950 0.275 0.000 2.015 33 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 33 F C 2.295 178.187 175.800 0.153 0.000 1.141 33 F CA 2.953 61.053 58.000 0.166 0.000 1.192 33 F CB -0.842 38.227 39.000 0.115 0.000 0.957 33 F HN -0.220 nan 8.300 nan 0.000 0.491 34 K N 0.773 121.346 120.400 0.288 0.000 2.000 34 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 34 K C 1.941 178.607 176.600 0.111 0.000 1.053 34 K CA 2.471 58.856 56.287 0.162 0.000 0.946 34 K CB -1.033 31.552 32.500 0.142 0.000 0.723 34 K HN 0.388 nan 8.250 nan 0.000 0.446 35 I N 0.384 120.987 120.570 0.056 0.000 2.367 35 I HA -0.324 3.846 4.170 -0.000 0.000 0.256 35 I C 2.128 178.199 176.117 -0.076 0.000 1.132 35 I CA 1.346 62.610 61.300 -0.060 0.000 1.397 35 I CB -0.337 37.515 38.000 -0.246 0.000 1.074 35 I HN 0.149 nan 8.210 nan 0.000 0.435 36 L N -0.799 120.450 121.223 0.044 0.000 2.433 36 L HA -0.011 4.329 4.340 -0.000 0.000 0.200 36 L C 2.283 179.163 176.870 0.017 0.000 1.059 36 L CA 0.201 55.047 54.840 0.011 0.000 0.835 36 L CB -0.202 41.900 42.059 0.072 0.000 1.076 36 L HN 0.161 nan 8.230 nan 0.000 0.481 37 L N 0.166 121.335 121.223 -0.092 0.000 2.021 37 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 37 L C 1.429 178.337 176.870 0.063 0.000 1.074 37 L CA 1.943 56.705 54.840 -0.130 0.000 0.760 37 L CB -1.086 40.740 42.059 -0.388 0.000 0.889 37 L HN 0.080 nan 8.230 nan 0.000 0.433 38 F N -0.766 119.215 119.950 0.050 0.000 2.798 38 F HA 0.089 4.616 4.527 -0.000 0.000 0.324 38 F C 0.468 176.481 175.800 0.354 0.000 1.210 38 F CA 0.244 58.339 58.000 0.159 0.000 1.379 38 F CB -0.399 38.682 39.000 0.135 0.000 1.368 38 F HN 0.220 nan 8.300 nan 0.000 0.565 39 Y N -1.502 118.729 120.300 -0.114 0.000 2.476 39 Y HA -0.010 4.540 4.550 -0.000 0.000 0.281 39 Y C 1.745 177.634 175.900 -0.018 0.000 1.126 39 Y CA 0.600 58.668 58.100 -0.054 0.000 1.084 39 Y CB -0.269 38.126 38.460 -0.108 0.000 1.339 39 Y HN -0.023 nan 8.280 nan 0.000 0.556 40 V N -0.482 119.462 119.914 0.049 0.000 2.216 40 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 40 V C 2.017 178.104 176.094 -0.011 0.000 1.044 40 V CA 1.927 64.235 62.300 0.014 0.000 0.995 40 V CB -1.013 30.802 31.823 -0.013 0.000 0.633 40 V HN 0.168 nan 8.190 nan 0.000 0.446 41 I N 0.226 120.744 120.570 -0.087 0.000 2.132 41 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 41 I C 2.442 178.448 176.117 -0.184 0.000 1.012 41 I CA 2.663 63.865 61.300 -0.163 0.000 1.288 41 I CB -1.875 35.943 38.000 -0.303 0.000 0.997 41 I HN 0.497 nan 8.210 nan 0.000 0.402 42 F N 1.078 120.767 119.950 -0.434 0.000 2.000 42 F HA -0.322 4.205 4.527 -0.000 0.000 0.296 42 F C 2.691 178.399 175.800 -0.152 0.000 1.159 42 F CA 1.887 59.688 58.000 -0.332 0.000 1.183 42 F CB -0.973 37.789 39.000 -0.397 0.000 0.959 42 F HN -0.016 nan 8.300 nan 0.000 0.490 43 Y N 0.670 120.948 120.300 -0.038 0.000 2.348 43 Y HA -0.172 4.378 4.550 -0.000 0.000 0.285 43 Y C 2.468 178.283 175.900 -0.141 0.000 1.173 43 Y CA 1.143 59.194 58.100 -0.082 0.000 1.263 43 Y CB -1.375 37.076 38.460 -0.015 0.000 0.974 43 Y HN 0.230 nan 8.280 nan 0.000 0.547 44 G N -1.888 106.909 108.800 -0.005 0.000 2.473 44 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 44 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 44 G C 1.870 176.704 174.900 -0.110 0.000 1.211 44 G CA 0.699 45.772 45.100 -0.045 0.000 0.813 44 G HN 0.417 nan 8.290 nan 0.000 0.541 45 C N 0.399 119.608 119.300 -0.151 0.000 2.392 45 C HA -0.066 4.394 4.460 -0.000 0.000 0.276 45 C C 2.794 177.634 174.990 -0.251 0.000 1.212 45 C CA 0.566 59.473 59.018 -0.185 0.000 1.791 45 C CB -0.936 26.677 27.740 -0.212 0.000 2.063 45 C HN 0.379 nan 8.230 nan 0.000 0.481 46 L N 0.236 121.230 121.223 -0.382 0.000 1.988 46 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 46 L C 2.902 179.660 176.870 -0.186 0.000 1.071 46 L CA 2.004 56.610 54.840 -0.389 0.000 0.744 46 L CB -1.323 40.365 42.059 -0.619 0.000 0.893 46 L HN 0.351 nan 8.230 nan 0.000 0.433 47 A N 0.256 122.988 122.820 -0.145 0.000 1.896 47 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 47 A C 2.302 179.907 177.584 0.036 0.000 1.206 47 A CA 2.279 54.291 52.037 -0.042 0.000 0.647 47 A CB -1.506 17.480 19.000 -0.025 0.000 0.828 47 A HN 0.517 nan 8.150 nan 0.000 0.455 48 G N -0.017 108.775 108.800 -0.012 0.000 2.514 48 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 48 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 48 G C 1.429 176.326 174.900 -0.005 0.000 1.198 48 G CA 1.184 46.279 45.100 -0.007 0.000 0.780 48 G HN 0.442 nan 8.290 nan 0.000 0.565 49 I N 0.207 120.758 120.570 -0.033 0.000 2.381 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.255 49 I C 2.432 178.551 176.117 0.004 0.000 1.140 49 I CA 1.336 62.614 61.300 -0.037 0.000 1.404 49 I CB -0.713 37.243 38.000 -0.073 0.000 1.075 49 I HN 0.231 nan 8.210 nan 0.000 0.433 50 F N 1.446 121.335 119.950 -0.102 0.000 2.149 50 F HA -0.141 4.386 4.527 -0.000 0.000 0.294 50 F C 2.349 178.110 175.800 -0.066 0.000 1.095 50 F CA 1.205 59.154 58.000 -0.085 0.000 1.276 50 F CB -0.141 38.805 39.000 -0.090 0.000 1.023 50 F HN -0.180 nan 8.300 nan 0.000 0.480 51 I N 1.405 121.989 120.570 0.022 0.000 2.118 51 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 51 I C 2.829 178.859 176.117 -0.145 0.000 1.070 51 I CA 1.541 62.800 61.300 -0.068 0.000 1.327 51 I CB -2.057 35.954 38.000 0.019 0.000 1.034 51 I HN 0.308 nan 8.210 nan 0.000 0.405 52 G N 0.459 109.199 108.800 -0.101 0.000 2.679 52 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 52 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 52 G C 1.606 176.417 174.900 -0.148 0.000 1.267 52 G CA 2.612 47.651 45.100 -0.103 0.000 0.799 52 G HN 0.472 nan 8.290 nan 0.000 0.606 53 T N -0.738 113.717 114.554 -0.165 0.000 2.848 53 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 53 T C 2.194 176.738 174.700 -0.260 0.000 1.081 53 T CA 1.584 63.573 62.100 -0.184 0.000 1.125 53 T CB -0.147 68.624 68.868 -0.162 0.000 0.848 53 T HN 0.195 nan 8.240 nan 0.000 0.503 54 I N -0.227 120.119 120.570 -0.375 0.000 3.603 54 I HA 0.245 4.415 4.170 -0.000 0.000 0.297 54 I C 2.366 178.345 176.117 -0.229 0.000 1.269 54 I CA 0.424 61.489 61.300 -0.392 0.000 1.361 54 I CB -0.100 37.496 38.000 -0.674 0.000 1.063 54 I HN 0.193 nan 8.210 nan 0.000 0.448 55 Q N -0.740 118.952 119.800 -0.180 0.000 2.061 55 Q HA -0.084 4.256 4.340 -0.000 0.000 0.195 55 Q C 2.275 178.215 176.000 -0.099 0.000 0.967 55 Q CA 1.558 57.290 55.803 -0.119 0.000 0.829 55 Q CB -0.025 28.657 28.738 -0.093 0.000 0.900 55 Q HN 0.436 nan 8.270 nan 0.000 0.450 56 V N 1.111 120.967 119.914 -0.097 0.000 2.626 56 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 56 V C 2.116 178.161 176.094 -0.081 0.000 1.067 56 V CA 1.738 63.991 62.300 -0.078 0.000 1.081 56 V CB -0.350 31.432 31.823 -0.069 0.000 0.686 56 V HN 0.561 nan 8.190 nan 0.000 0.468 57 M N 0.618 120.156 119.600 -0.104 0.000 2.202 57 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 57 M C 1.176 177.427 176.300 -0.082 0.000 1.063 57 M CA 1.969 57.211 55.300 -0.097 0.000 1.097 57 M CB -0.976 31.547 32.600 -0.129 0.000 1.382 57 M HN 0.272 nan 8.290 nan 0.000 0.413 58 L N 1.150 122.320 121.223 -0.087 0.000 2.990 58 L HA 0.275 4.615 4.340 -0.000 0.000 0.231 58 L C 0.049 176.878 176.870 -0.068 0.000 1.341 58 L CA -0.238 54.556 54.840 -0.077 0.000 1.208 58 L CB -0.368 41.642 42.059 -0.082 0.000 1.571 58 L HN 0.416 nan 8.230 nan 0.000 0.453 59 L N -0.713 120.474 121.223 -0.059 0.000 3.202 59 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 59 L C 0.722 177.566 176.870 -0.043 0.000 1.268 59 L CA 0.238 55.047 54.840 -0.050 0.000 1.034 59 L CB 0.587 42.620 42.059 -0.044 0.000 1.407 59 L HN 0.422 nan 8.230 nan 0.000 0.581 60 T N -0.285 114.241 114.554 -0.046 0.000 3.394 60 T HA 0.259 4.609 4.350 -0.000 0.000 0.084 60 T C -1.259 173.414 174.700 -0.045 0.000 0.601 60 T CA 0.322 62.390 62.100 -0.054 0.000 0.581 60 T CB 0.089 68.914 68.868 -0.072 0.000 0.981 60 T HN -0.013 nan 8.240 nan 0.000 0.209 61 I N 2.201 122.737 120.570 -0.056 0.000 2.605 61 I HA 0.517 4.687 4.170 -0.000 0.000 0.268 61 I C -0.020 176.052 176.117 -0.075 0.000 1.265 61 I CA -0.532 60.739 61.300 -0.048 0.000 1.049 61 I CB 0.694 38.675 38.000 -0.032 0.000 1.329 61 I HN 0.620 nan 8.210 nan 0.000 0.494 62 S N 1.135 116.796 115.700 -0.066 0.000 3.954 62 S HA -0.226 4.244 4.470 -0.000 0.000 0.469 62 S C 1.144 175.618 174.600 -0.211 0.000 1.092 62 S CA 0.888 59.038 58.200 -0.083 0.000 0.837 62 S CB 0.446 63.663 63.200 0.028 0.000 0.854 62 S HN 0.892 nan 8.310 nan 0.000 0.435 63 E N 2.503 122.416 120.200 -0.479 0.000 2.393 63 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 63 E C 0.522 176.702 176.600 -0.700 0.000 1.025 63 E CA 1.812 57.775 56.400 -0.729 0.000 0.856 63 E CB -0.297 28.767 29.700 -1.061 0.000 0.771 63 E HN 0.824 nan 8.360 nan 0.000 0.526 64 F N -0.512 119.436 119.950 -0.004 0.000 2.667 64 F HA 0.274 4.801 4.527 -0.000 0.000 0.288 64 F C 0.773 176.534 175.800 -0.065 0.000 1.086 64 F CA -0.243 57.764 58.000 0.012 0.000 1.297 64 F CB 0.046 39.097 39.000 0.085 0.000 1.059 64 F HN -0.143 nan 8.300 nan 0.000 0.624 65 K N 0.421 120.843 120.400 0.036 0.000 2.306 65 K HA 0.623 4.943 4.320 -0.000 0.000 0.236 65 K C -3.002 173.533 176.600 -0.110 0.000 1.013 65 K CA -1.962 54.256 56.287 -0.115 0.000 0.857 65 K CB 1.171 33.537 32.500 -0.223 0.000 1.214 65 K HN -0.297 nan 8.250 nan 0.000 0.449 66 P HA 0.115 nan 4.420 nan 0.000 0.306 66 P C 0.014 177.271 177.300 -0.073 0.000 1.301 66 P CA -0.189 62.857 63.100 -0.090 0.000 0.744 66 P CB 0.286 31.930 31.700 -0.094 0.000 1.400 67 T N -5.032 109.515 114.554 -0.011 0.000 2.964 67 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 67 T C -0.236 174.358 174.700 -0.177 0.000 0.982 67 T CA 0.380 62.456 62.100 -0.040 0.000 0.959 67 T CB -0.163 68.770 68.868 0.109 0.000 1.141 67 T HN 0.227 nan 8.240 nan 0.000 0.494 68 Y N 0.896 121.142 120.300 -0.090 0.000 2.477 68 Y HA 0.552 5.102 4.550 -0.000 0.000 0.347 68 Y C 0.763 176.600 175.900 -0.105 0.000 0.981 68 Y CA -0.944 57.104 58.100 -0.087 0.000 1.033 68 Y CB 2.197 40.612 38.460 -0.074 0.000 1.245 68 Y HN -0.148 nan 8.280 nan 0.000 0.455 69 Q N 0.177 119.981 119.800 0.006 0.000 2.089 69 Q HA -0.015 4.325 4.340 -0.000 0.000 0.227 69 Q C 0.586 176.540 176.000 -0.077 0.000 0.774 69 Q CA 0.178 55.942 55.803 -0.065 0.000 0.960 69 Q CB 0.723 29.387 28.738 -0.124 0.000 1.179 69 Q HN 0.847 nan 8.270 nan 0.000 0.460 70 D N 1.168 121.547 120.400 -0.035 0.000 2.311 70 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 70 D C 1.310 177.574 176.300 -0.062 0.000 0.972 70 D CA 0.812 54.782 54.000 -0.050 0.000 0.887 70 D CB -0.087 40.707 40.800 -0.011 0.000 0.915 70 D HN 0.120 nan 8.370 nan 0.000 0.497 71 R N 0.209 120.677 120.500 -0.053 0.000 2.310 71 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 71 R C 0.920 177.169 176.300 -0.085 0.000 0.933 71 R CA 0.204 56.268 56.100 -0.061 0.000 1.054 71 R CB 0.633 30.901 30.300 -0.052 0.000 0.985 71 R HN 0.252 nan 8.270 nan 0.000 0.489 72 V N -1.237 118.606 119.914 -0.118 0.000 3.502 72 V HA 0.248 4.368 4.120 -0.000 0.000 0.288 72 V C 1.216 177.180 176.094 -0.216 0.000 1.461 72 V CA 0.046 62.255 62.300 -0.151 0.000 1.029 72 V CB 0.291 32.014 31.823 -0.166 0.000 0.843 72 V HN 0.130 nan 8.190 nan 0.000 0.438 73 A N 1.171 123.857 122.820 -0.224 0.000 2.264 73 A HA 0.279 4.599 4.320 -0.000 0.000 0.291 73 A C -1.448 175.976 177.584 -0.267 0.000 1.253 73 A CA -0.293 51.563 52.037 -0.302 0.000 0.865 73 A CB -1.501 17.367 19.000 -0.219 0.000 1.129 73 A HN 0.383 nan 8.150 nan 0.000 0.513 74 P HA -0.128 nan 4.420 nan 0.000 0.019 74 P C -2.240 174.952 177.300 -0.181 0.000 0.520 74 P CA 0.444 63.419 63.100 -0.207 0.000 1.030 74 P CB -1.566 30.037 31.700 -0.163 0.000 1.886 75 P HA 0.078 nan 4.420 nan 0.000 0.269 75 P C 0.894 178.163 177.300 -0.052 0.000 1.211 75 P CA 0.588 63.607 63.100 -0.136 0.000 0.781 75 P CB 0.679 32.297 31.700 -0.137 0.000 0.877 76 G N 0.575 109.358 108.800 -0.029 0.000 2.537 76 G HA2 0.525 4.485 3.960 -0.000 0.000 0.323 76 G HA3 0.525 4.485 3.960 -0.000 0.000 0.323 76 G C -1.467 173.429 174.900 -0.007 0.000 1.207 76 G CA -0.453 44.651 45.100 0.007 0.000 0.976 76 G HN 0.333 nan 8.290 nan 0.000 0.487 77 L N 1.737 122.943 121.223 -0.028 0.000 2.282 77 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 77 L C 1.380 178.004 176.870 -0.409 0.000 1.075 77 L CA -0.323 54.441 54.840 -0.125 0.000 0.839 77 L CB 0.231 42.247 42.059 -0.071 0.000 1.219 77 L HN 0.706 nan 8.230 nan 0.000 0.434 78 T N 2.865 117.254 114.554 -0.274 0.000 2.753 78 T HA 0.531 4.881 4.350 -0.000 0.000 0.309 78 T C 0.060 174.608 174.700 -0.252 0.000 1.043 78 T CA -0.010 61.895 62.100 -0.325 0.000 0.964 78 T CB 0.963 69.705 68.868 -0.211 0.000 1.206 78 T HN 0.704 nan 8.240 nan 0.000 0.528 79 Q N -0.676 119.072 119.800 -0.087 0.000 2.975 79 Q HA 0.559 4.899 4.340 -0.000 0.000 0.352 79 Q C -0.523 175.472 176.000 -0.009 0.000 0.817 79 Q CA -0.946 54.941 55.803 0.139 0.000 0.830 79 Q CB 0.841 29.895 28.738 0.526 0.000 1.346 79 Q HN 0.484 nan 8.270 nan 0.000 0.505 80 I N -0.427 120.175 120.570 0.052 0.000 4.442 80 I HA 0.284 4.454 4.170 -0.000 0.000 0.331 80 I C -2.377 173.752 176.117 0.020 0.000 1.364 80 I CA -1.578 59.704 61.300 -0.030 0.000 1.207 80 I CB 1.418 39.414 38.000 -0.006 0.000 1.298 80 I HN 0.412 nan 8.210 nan 0.000 0.463 81 P HA 0.175 nan 4.420 nan 0.000 0.258 81 P C -0.588 176.754 177.300 0.070 0.000 1.647 81 P CA -0.333 62.824 63.100 0.095 0.000 1.099 81 P CB 0.299 32.082 31.700 0.138 0.000 1.604 82 Q N 3.020 122.828 119.800 0.013 0.000 2.858 82 Q HA -0.056 4.284 4.340 -0.000 0.000 0.326 82 Q C -0.585 175.415 176.000 0.001 0.000 1.176 82 Q CA 0.592 56.385 55.803 -0.018 0.000 1.124 82 Q CB -0.216 28.496 28.738 -0.044 0.000 1.044 82 Q HN 0.231 nan 8.270 nan 0.000 0.423 83 S N 3.897 119.612 115.700 0.024 0.000 2.498 83 S HA -0.018 4.452 4.470 -0.000 0.000 0.281 83 S C 0.983 175.604 174.600 0.036 0.000 1.265 83 S CA -0.283 57.953 58.200 0.062 0.000 1.071 83 S CB 0.873 64.131 63.200 0.098 0.000 0.894 83 S HN 0.676 nan 8.310 nan 0.000 0.491 84 Q N 3.468 123.294 119.800 0.044 0.000 2.030 84 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 84 Q C 0.931 176.958 176.000 0.045 0.000 0.986 84 Q CA 1.122 56.941 55.803 0.027 0.000 0.843 84 Q CB 0.006 28.766 28.738 0.036 0.000 0.904 84 Q HN 0.514 nan 8.270 nan 0.000 0.420 85 K N 0.099 120.542 120.400 0.072 0.000 3.413 85 K HA 0.029 4.349 4.320 -0.000 0.000 0.180 85 K C -1.029 175.642 176.600 0.118 0.000 1.038 85 K CA 0.465 56.802 56.287 0.084 0.000 0.864 85 K CB 0.535 33.075 32.500 0.067 0.000 0.739 85 K HN 0.260 nan 8.250 nan 0.000 0.477 86 T N -0.950 113.693 114.554 0.149 0.000 3.970 86 T HA -0.252 4.098 4.350 -0.000 0.000 0.361 86 T C -0.653 174.115 174.700 0.114 0.000 0.758 86 T CA 1.729 63.944 62.100 0.192 0.000 1.940 86 T CB -1.965 67.076 68.868 0.289 0.000 1.821 86 T HN 0.677 nan 8.240 nan 0.000 0.818 87 E N 0.288 120.550 120.200 0.103 0.000 2.416 87 E HA 0.643 4.993 4.350 -0.000 0.000 0.280 87 E C -0.664 176.025 176.600 0.149 0.000 1.055 87 E CA -1.481 54.967 56.400 0.080 0.000 0.825 87 E CB 1.409 31.146 29.700 0.062 0.000 1.312 87 E HN 0.591 nan 8.360 nan 0.000 0.452 88 I N -0.319 120.316 120.570 0.109 0.000 2.503 88 I HA 0.427 4.597 4.170 -0.000 0.000 0.282 88 I C -0.889 175.290 176.117 0.103 0.000 1.059 88 I CA -0.689 60.683 61.300 0.121 0.000 1.081 88 I CB 0.896 38.803 38.000 -0.155 0.000 1.210 88 I HN 0.599 nan 8.210 nan 0.000 0.450 89 S N 6.881 122.731 115.700 0.249 0.000 2.669 89 S HA 0.846 5.316 4.470 -0.000 0.000 0.315 89 S C -0.827 173.983 174.600 0.349 0.000 1.106 89 S CA -0.448 57.883 58.200 0.218 0.000 1.107 89 S CB 1.029 64.318 63.200 0.149 0.000 0.990 89 S HN 0.695 nan 8.310 nan 0.000 0.471 90 F N 0.302 120.261 119.950 0.016 0.000 2.685 90 F HA 0.771 5.298 4.527 -0.000 0.000 0.315 90 F C -1.114 174.713 175.800 0.045 0.000 1.126 90 F CA -1.420 56.628 58.000 0.080 0.000 0.950 90 F CB 1.096 40.168 39.000 0.121 0.000 1.360 90 F HN 0.503 nan 8.300 nan 0.000 0.469 91 R N 1.428 121.866 120.500 -0.104 0.000 2.532 91 R HA 0.418 4.758 4.340 -0.000 0.000 0.295 91 R C -2.311 173.883 176.300 -0.177 0.000 0.968 91 R CA -1.732 54.225 56.100 -0.237 0.000 0.916 91 R CB 1.441 31.720 30.300 -0.035 0.000 1.124 91 R HN 0.350 nan 8.270 nan 0.000 0.463 92 P HA -0.203 nan 4.420 nan 0.000 0.217 92 P C 0.142 177.496 177.300 0.090 0.000 1.148 92 P CA 1.302 64.346 63.100 -0.094 0.000 0.828 92 P CB 0.224 31.856 31.700 -0.112 0.000 0.783 93 N N 0.159 118.903 118.700 0.072 0.000 2.020 93 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 93 N C 0.077 175.709 175.510 0.202 0.000 1.089 93 N CA 1.117 54.235 53.050 0.113 0.000 0.879 93 N CB -1.719 36.806 38.487 0.065 0.000 1.057 93 N HN 0.060 nan 8.380 nan 0.000 0.428 94 D N 1.924 122.431 120.400 0.178 0.000 2.899 94 D HA -0.043 4.597 4.640 -0.000 0.000 0.254 94 D C -1.656 174.779 176.300 0.224 0.000 1.320 94 D CA -0.220 53.883 54.000 0.172 0.000 0.929 94 D CB 0.231 41.122 40.800 0.151 0.000 1.148 94 D HN 0.280 nan 8.370 nan 0.000 0.571 95 P HA -0.125 nan 4.420 nan 0.000 0.239 95 P C 0.901 178.050 177.300 -0.252 0.000 1.184 95 P CA 0.558 63.622 63.100 -0.060 0.000 0.760 95 P CB 0.294 32.000 31.700 0.010 0.000 0.884 96 Q N -0.977 118.770 119.800 -0.088 0.000 2.378 96 Q HA 0.073 4.413 4.340 -0.000 0.000 0.216 96 Q C 1.768 177.763 176.000 -0.008 0.000 0.892 96 Q CA 0.470 56.227 55.803 -0.076 0.000 0.931 96 Q CB -0.019 28.710 28.738 -0.015 0.000 1.086 96 Q HN 0.056 nan 8.270 nan 0.000 0.528 97 S N 0.162 115.934 115.700 0.120 0.000 2.428 97 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 97 S C 1.125 176.009 174.600 0.474 0.000 1.014 97 S CA 0.769 59.160 58.200 0.320 0.000 0.957 97 S CB -0.096 63.361 63.200 0.429 0.000 0.784 97 S HN 0.590 nan 8.310 nan 0.000 0.499 98 Y N -0.370 120.087 120.300 0.262 0.000 2.607 98 Y HA 0.597 5.147 4.550 -0.000 0.000 0.266 98 Y C 1.421 177.429 175.900 0.181 0.000 1.178 98 Y CA -0.859 57.328 58.100 0.145 0.000 1.226 98 Y CB -0.419 37.843 38.460 -0.329 0.000 1.144 98 Y HN 0.009 nan 8.280 nan 0.000 0.528 99 E N 0.975 121.151 120.200 -0.039 0.000 2.028 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 99 E C 1.902 178.459 176.600 -0.072 0.000 0.988 99 E CA 1.464 57.813 56.400 -0.086 0.000 0.799 99 E CB -0.242 29.394 29.700 -0.107 0.000 0.755 99 E HN 0.507 nan 8.360 nan 0.000 0.447 100 S N 0.632 116.218 115.700 -0.189 0.000 2.402 100 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 100 S C 1.854 176.235 174.600 -0.365 0.000 1.030 100 S CA 1.363 59.357 58.200 -0.344 0.000 1.003 100 S CB -0.371 62.500 63.200 -0.548 0.000 0.813 100 S HN 0.326 nan 8.310 nan 0.000 0.477 101 Y N -0.064 120.203 120.300 -0.054 0.000 2.397 101 Y HA 0.153 4.703 4.550 -0.000 0.000 0.292 101 Y C 2.373 178.230 175.900 -0.072 0.000 1.115 101 Y CA 0.043 58.095 58.100 -0.080 0.000 1.208 101 Y CB -0.521 37.850 38.460 -0.149 0.000 1.046 101 Y HN 0.039 nan 8.280 nan 0.000 0.552 102 V N -1.012 118.980 119.914 0.130 0.000 2.407 102 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 102 V C 2.195 178.354 176.094 0.108 0.000 1.041 102 V CA 1.381 63.754 62.300 0.123 0.000 1.040 102 V CB -0.357 31.593 31.823 0.212 0.000 0.671 102 V HN 0.292 nan 8.190 nan 0.000 0.455 103 V N 0.896 120.847 119.914 0.062 0.000 2.626 103 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 103 V C 2.557 178.685 176.094 0.056 0.000 1.067 103 V CA 2.507 64.839 62.300 0.054 0.000 1.081 103 V CB 0.021 31.851 31.823 0.012 0.000 0.686 103 V HN 0.781 nan 8.190 nan 0.000 0.468 104 S N -0.794 114.926 115.700 0.033 0.000 2.425 104 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 104 S C 1.890 176.531 174.600 0.069 0.000 1.024 104 S CA 1.131 59.352 58.200 0.036 0.000 0.951 104 S CB -0.418 62.779 63.200 -0.005 0.000 0.796 104 S HN 0.555 nan 8.310 nan 0.000 0.498 105 I N 1.729 122.329 120.570 0.050 0.000 2.127 105 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 105 I C 2.453 178.663 176.117 0.154 0.000 1.075 105 I CA 1.120 62.449 61.300 0.047 0.000 1.334 105 I CB -0.678 37.239 38.000 -0.138 0.000 1.040 105 I HN 0.165 nan 8.210 nan 0.000 0.405 106 V N 0.858 120.899 119.914 0.211 0.000 2.363 106 V HA -0.379 3.741 4.120 -0.000 0.000 0.254 106 V C 2.674 178.882 176.094 0.190 0.000 1.074 106 V CA 1.981 64.451 62.300 0.284 0.000 1.069 106 V CB -0.826 31.122 31.823 0.209 0.000 0.659 106 V HN 0.402 nan 8.190 nan 0.000 0.455 107 R N -1.415 119.169 120.500 0.141 0.000 2.082 107 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 107 R C 2.232 178.605 176.300 0.120 0.000 1.136 107 R CA 2.386 58.555 56.100 0.115 0.000 0.935 107 R CB -0.378 29.987 30.300 0.107 0.000 0.842 107 R HN 0.525 nan 8.270 nan 0.000 0.430 108 F N 0.320 120.260 119.950 -0.017 0.000 2.335 108 F HA -0.023 4.504 4.527 -0.000 0.000 0.296 108 F C 1.858 177.550 175.800 -0.180 0.000 1.091 108 F CA 0.587 58.532 58.000 -0.092 0.000 1.399 108 F CB 0.116 39.075 39.000 -0.068 0.000 1.067 108 F HN -0.017 nan 8.300 nan 0.000 0.520 109 L N 0.177 121.425 121.223 0.042 0.000 2.313 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 109 L C 2.125 179.015 176.870 0.034 0.000 1.119 109 L CA 1.332 56.188 54.840 0.027 0.000 0.809 109 L CB -1.378 40.773 42.059 0.153 0.000 0.933 109 L HN 0.261 nan 8.230 nan 0.000 0.449 110 E N 0.391 120.626 120.200 0.058 0.000 2.333 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 110 E C 1.353 177.947 176.600 -0.010 0.000 1.007 110 E CA 0.669 57.118 56.400 0.081 0.000 0.845 110 E CB 0.219 29.964 29.700 0.076 0.000 0.766 110 E HN 0.385 nan 8.360 nan 0.000 0.507 111 K N -0.777 119.509 120.400 -0.190 0.000 2.505 111 K HA -0.017 4.303 4.320 -0.000 0.000 0.192 111 K C 0.628 177.204 176.600 -0.039 0.000 1.025 111 K CA 0.365 56.519 56.287 -0.222 0.000 1.086 111 K CB 0.297 32.505 32.500 -0.488 0.000 0.840 111 K HN 0.338 nan 8.250 nan 0.000 0.514 112 Y N 0.142 120.435 120.300 -0.012 0.000 2.430 112 Y HA 0.124 4.674 4.550 -0.000 0.000 0.254 112 Y C 0.386 176.316 175.900 0.051 0.000 1.088 112 Y CA -0.947 57.166 58.100 0.022 0.000 1.267 112 Y CB 0.881 39.353 38.460 0.020 0.000 1.204 112 Y HN -0.207 nan 8.280 nan 0.000 0.515 113 K N 2.066 122.592 120.400 0.211 0.000 2.569 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 113 K C 0.076 176.722 176.600 0.078 0.000 0.984 113 K CA 0.575 56.943 56.287 0.136 0.000 1.064 113 K CB 0.400 32.965 32.500 0.109 0.000 0.866 113 K HN 0.326 nan 8.250 nan 0.000 0.492 114 D N 2.375 122.798 120.400 0.038 0.000 2.351 114 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 114 D C 1.512 177.786 176.300 -0.043 0.000 0.968 114 D CA 0.682 54.673 54.000 -0.015 0.000 0.899 114 D CB 0.013 40.795 40.800 -0.029 0.000 0.907 114 D HN 0.411 nan 8.370 nan 0.000 0.514 115 L N -0.157 121.056 121.223 -0.015 0.000 2.217 115 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 115 L C 2.276 179.124 176.870 -0.037 0.000 1.107 115 L CA 0.976 55.801 54.840 -0.025 0.000 0.783 115 L CB -0.302 41.754 42.059 -0.004 0.000 0.919 115 L HN 0.014 nan 8.230 nan 0.000 0.442 116 A N -0.908 121.900 122.820 -0.020 0.000 1.956 116 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 116 A C 1.228 178.741 177.584 -0.120 0.000 1.188 116 A CA -0.006 52.026 52.037 -0.009 0.000 0.675 116 A CB -0.101 18.939 19.000 0.067 0.000 0.845 116 A HN 0.351 nan 8.150 nan 0.000 0.455 117 Q N 1.441 121.111 119.800 -0.218 0.000 2.337 117 Q HA 0.195 4.535 4.340 -0.000 0.000 0.255 117 Q C -1.015 174.569 176.000 -0.694 0.000 1.205 117 Q CA 0.482 55.820 55.803 -0.774 0.000 0.902 117 Q CB 0.195 28.701 28.738 -0.386 0.000 1.433 117 Q HN 0.193 nan 8.270 nan 0.000 0.471 118 K N 3.355 123.288 120.400 -0.779 0.000 2.507 118 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 118 K C -1.123 175.314 176.600 -0.272 0.000 0.943 118 K CA -0.695 55.370 56.287 -0.370 0.000 0.808 118 K CB 1.783 34.166 32.500 -0.195 0.000 1.142 118 K HN 0.510 nan 8.250 nan 0.000 0.426 119 D N 1.019 121.317 120.400 -0.171 0.000 10.806 119 D HA -0.162 4.478 4.640 -0.000 0.000 0.351 119 D C 0.343 176.628 176.300 -0.025 0.000 3.130 119 D CA 0.566 54.523 54.000 -0.073 0.000 2.646 119 D CB 0.215 40.992 40.800 -0.037 0.000 1.204 119 D HN 0.715 nan 8.370 nan 0.000 0.941 120 D N 0.077 120.481 120.400 0.007 0.000 2.389 120 D HA -0.099 4.541 4.640 -0.000 0.000 0.221 120 D C 0.808 177.152 176.300 0.074 0.000 0.974 120 D CA 1.198 55.222 54.000 0.040 0.000 0.923 120 D CB -0.007 40.807 40.800 0.022 0.000 0.892 120 D HN 0.418 nan 8.370 nan 0.000 0.518 121 M N -1.701 117.944 119.600 0.076 0.000 2.326 121 M HA 0.319 4.799 4.480 -0.000 0.000 0.306 121 M C -0.489 175.914 176.300 0.172 0.000 1.054 121 M CA -0.737 54.635 55.300 0.118 0.000 0.922 121 M CB 2.151 34.794 32.600 0.072 0.000 1.632 121 M HN -0.377 nan 8.290 nan 0.000 0.436 122 I N 2.295 123.087 120.570 0.371 0.000 3.728 122 I HA 0.226 4.396 4.170 -0.000 0.000 0.307 122 I C 0.444 176.758 176.117 0.328 0.000 1.276 122 I CA 0.220 61.701 61.300 0.301 0.000 1.285 122 I CB -1.470 36.648 38.000 0.196 0.000 1.038 122 I HN 0.746 nan 8.210 nan 0.000 0.445 123 F N 2.354 122.305 119.950 0.002 0.000 2.282 123 F HA 0.415 4.942 4.527 -0.000 0.000 0.289 123 F C 0.474 176.271 175.800 -0.005 0.000 0.959 123 F CA -0.893 57.106 58.000 -0.003 0.000 1.129 123 F CB 0.361 39.360 39.000 -0.001 0.000 1.864 123 F HN -0.052 nan 8.300 nan 0.000 0.569 124 E N -0.399 119.946 120.200 0.242 0.000 2.830 124 E HA 0.121 4.471 4.350 -0.000 0.000 0.333 124 E C -2.347 174.310 176.600 0.095 0.000 0.974 124 E CA -0.907 55.562 56.400 0.115 0.000 0.819 124 E CB 0.714 30.449 29.700 0.059 0.000 1.293 124 E HN 0.246 nan 8.360 nan 0.000 0.419 125 D N 1.965 122.408 120.400 0.072 0.000 2.472 125 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 125 D C -0.443 175.875 176.300 0.031 0.000 1.141 125 D CA 0.437 54.477 54.000 0.066 0.000 0.875 125 D CB 0.942 41.775 40.800 0.054 0.000 1.192 125 D HN 0.435 nan 8.370 nan 0.000 0.450 126 c N 0.488 119.099 118.600 0.019 0.000 3.154 126 c HA 0.600 5.169 4.570 -0.000 0.000 0.312 126 c C 0.826 174.883 174.090 -0.056 0.000 1.349 126 c CA -1.040 55.259 56.329 -0.050 0.000 1.518 126 c CB 1.636 44.068 42.510 -0.131 0.000 1.934 126 c HN 0.687 nan 8.230 nan 0.000 0.462 127 G N 2.110 110.851 108.800 -0.100 0.000 2.093 127 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.250 127 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.250 127 G C 0.516 175.367 174.900 -0.082 0.000 1.056 127 G CA 0.369 45.418 45.100 -0.084 0.000 0.916 127 G HN 0.839 nan 8.290 nan 0.000 0.421 128 N N -0.223 118.489 118.700 0.020 0.000 2.585 128 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 128 N C 0.979 176.467 175.510 -0.036 0.000 1.102 128 N CA 1.052 54.141 53.050 0.065 0.000 0.920 128 N CB 0.050 38.720 38.487 0.305 0.000 0.963 128 N HN 0.560 nan 8.380 nan 0.000 0.447 129 V N -2.992 116.898 119.914 -0.040 0.000 2.715 129 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 129 V C -2.662 173.373 176.094 -0.099 0.000 1.054 129 V CA -2.938 59.355 62.300 -0.012 0.000 0.928 129 V CB 1.929 33.771 31.823 0.032 0.000 1.007 129 V HN -0.240 nan 8.190 nan 0.000 0.437 130 P HA 0.201 nan 4.420 nan 0.000 0.258 130 P C -0.040 177.103 177.300 -0.262 0.000 1.187 130 P CA 0.783 63.760 63.100 -0.206 0.000 0.767 130 P CB 0.361 31.863 31.700 -0.331 0.000 0.770 131 S N 1.595 117.090 115.700 -0.341 0.000 2.590 131 S HA 0.268 4.737 4.470 -0.000 0.000 0.282 131 S C 0.461 174.775 174.600 -0.478 0.000 1.136 131 S CA -0.699 57.251 58.200 -0.417 0.000 1.030 131 S CB 0.589 63.610 63.200 -0.299 0.000 1.195 131 S HN 0.414 nan 8.310 nan 0.000 0.506 132 E N -0.356 119.644 120.200 -0.332 0.000 3.218 132 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 132 E C -0.875 175.732 176.600 0.011 0.000 1.393 132 E CA -0.324 56.042 56.400 -0.056 0.000 1.160 132 E CB 0.266 29.960 29.700 -0.010 0.000 1.272 132 E HN 0.301 nan 8.360 nan 0.000 0.720 133 L N 2.574 123.843 121.223 0.076 0.000 2.352 133 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 133 L C -0.554 176.340 176.870 0.039 0.000 1.109 133 L CA -0.459 54.411 54.840 0.050 0.000 0.952 133 L CB 0.294 42.397 42.059 0.074 0.000 1.314 133 L HN 0.186 nan 8.230 nan 0.000 0.427 134 K N 3.284 123.688 120.400 0.007 0.000 2.237 134 K HA 0.014 4.334 4.320 -0.000 0.000 0.283 134 K C 0.395 177.024 176.600 0.049 0.000 1.080 134 K CA 0.031 56.318 56.287 0.001 0.000 0.965 134 K CB -0.000 32.474 32.500 -0.043 0.000 1.098 134 K HN 0.529 nan 8.250 nan 0.000 0.434 135 E N 2.465 122.698 120.200 0.055 0.000 2.148 135 E HA 0.087 4.437 4.350 -0.000 0.000 0.308 135 E C 0.601 177.196 176.600 -0.009 0.000 1.278 135 E CA -0.510 55.952 56.400 0.103 0.000 1.368 135 E CB 0.264 30.027 29.700 0.105 0.000 1.229 135 E HN 0.163 nan 8.360 nan 0.000 0.494 136 R N 1.498 121.906 120.500 -0.153 0.000 2.405 136 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 136 R C 0.916 177.026 176.300 -0.318 0.000 1.056 136 R CA 2.244 58.130 56.100 -0.357 0.000 0.949 136 R CB -0.526 29.335 30.300 -0.732 0.000 0.909 136 R HN 0.770 nan 8.270 nan 0.000 0.466 137 G N -2.869 105.769 108.800 -0.271 0.000 2.351 137 G HA2 0.058 4.018 3.960 -0.000 0.000 0.279 137 G HA3 0.058 4.018 3.960 -0.000 0.000 0.279 137 G C -1.575 173.273 174.900 -0.086 0.000 1.297 137 G CA -0.587 44.423 45.100 -0.150 0.000 0.886 137 G HN 0.100 nan 8.290 nan 0.000 0.493 138 E N -0.688 119.466 120.200 -0.078 0.000 2.343 138 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 138 E C -0.178 176.371 176.600 -0.086 0.000 1.047 138 E CA -0.372 55.995 56.400 -0.055 0.000 0.874 138 E CB 0.876 30.574 29.700 -0.003 0.000 1.033 138 E HN 0.411 nan 8.360 nan 0.000 0.409 139 Y N 1.148 121.482 120.300 0.057 0.000 2.506 139 Y HA -0.033 4.517 4.550 -0.000 0.000 0.335 139 Y C 0.579 176.286 175.900 -0.322 0.000 1.218 139 Y CA -0.087 57.994 58.100 -0.032 0.000 1.260 139 Y CB -0.415 38.023 38.460 -0.037 0.000 1.085 139 Y HN 0.267 nan 8.280 nan 0.000 0.495 140 N N 0.286 118.880 118.700 -0.177 0.000 2.354 140 N HA -0.066 4.674 4.740 -0.000 0.000 0.246 140 N C 0.933 176.163 175.510 -0.465 0.000 1.285 140 N CA 0.023 52.887 53.050 -0.309 0.000 0.925 140 N CB 0.397 38.812 38.487 -0.121 0.000 1.174 140 N HN 0.101 nan 8.380 nan 0.000 0.478 141 N N 0.687 119.144 118.700 -0.404 0.000 2.461 141 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 141 N C 0.662 176.120 175.510 -0.088 0.000 1.134 141 N CA 0.280 53.196 53.050 -0.223 0.000 0.878 141 N CB 0.190 38.699 38.487 0.038 0.000 0.972 141 N HN 0.477 nan 8.380 nan 0.000 0.456 142 E N 0.058 120.202 120.200 -0.093 0.000 2.033 142 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 142 E C 0.261 176.833 176.600 -0.047 0.000 1.011 142 E CA 1.023 57.391 56.400 -0.052 0.000 0.815 142 E CB -0.031 29.639 29.700 -0.050 0.000 0.755 142 E HN 0.319 nan 8.360 nan 0.000 0.451 143 R N 0.891 121.351 120.500 -0.068 0.000 2.390 143 R HA 0.250 4.590 4.340 -0.000 0.000 0.291 143 R C 0.626 176.900 176.300 -0.044 0.000 1.070 143 R CA -0.248 55.816 56.100 -0.059 0.000 1.014 143 R CB 1.126 31.375 30.300 -0.086 0.000 1.007 143 R HN 0.100 nan 8.270 nan 0.000 0.466 144 G N 1.290 110.078 108.800 -0.018 0.000 2.522 144 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.223 144 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.223 144 G C -0.377 174.527 174.900 0.007 0.000 1.565 144 G CA -0.487 44.617 45.100 0.007 0.000 1.053 144 G HN 0.664 nan 8.290 nan 0.000 0.547 145 E N 0.991 121.206 120.200 0.025 0.000 2.786 145 E HA -0.053 4.297 4.350 -0.000 0.000 0.229 145 E C 0.578 177.175 176.600 -0.005 0.000 1.181 145 E CA 0.129 56.545 56.400 0.026 0.000 0.945 145 E CB -0.050 29.670 29.700 0.033 0.000 1.004 145 E HN 0.150 nan 8.360 nan 0.000 0.515 146 R N 2.915 123.400 120.500 -0.026 0.000 2.698 146 R HA 0.025 4.365 4.340 -0.000 0.000 0.266 146 R C 0.421 176.678 176.300 -0.071 0.000 1.026 146 R CA 0.460 56.508 56.100 -0.086 0.000 1.102 146 R CB 0.586 30.776 30.300 -0.183 0.000 0.978 146 R HN 0.320 nan 8.270 nan 0.000 0.436 147 K N 0.913 121.264 120.400 -0.082 0.000 2.138 147 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 147 K C -0.617 175.945 176.600 -0.064 0.000 1.015 147 K CA -0.395 55.860 56.287 -0.054 0.000 0.917 147 K CB 1.046 33.529 32.500 -0.029 0.000 1.021 147 K HN 0.207 nan 8.250 nan 0.000 0.485 148 V N 1.581 121.453 119.914 -0.069 0.000 2.439 148 V HA 0.060 4.180 4.120 -0.000 0.000 0.277 148 V C -0.360 175.706 176.094 -0.047 0.000 1.008 148 V CA -1.114 61.121 62.300 -0.108 0.000 0.846 148 V CB 0.998 32.641 31.823 -0.300 0.000 1.031 148 V HN 0.904 nan 8.190 nan 0.000 0.441 149 c N 6.069 124.685 118.600 0.027 0.000 2.519 149 c HA 0.167 4.737 4.570 -0.000 0.000 0.402 149 c C 1.550 175.777 174.090 0.229 0.000 1.475 149 c CA -0.029 56.354 56.329 0.089 0.000 1.504 149 c CB -1.130 41.356 42.510 -0.040 0.000 2.454 149 c HN 0.970 nan 8.230 nan 0.000 0.615 150 R N 2.879 123.508 120.500 0.216 0.000 2.603 150 R HA 0.768 5.108 4.340 -0.000 0.000 0.231 150 R C -0.344 176.077 176.300 0.202 0.000 1.263 150 R CA -0.648 55.566 56.100 0.191 0.000 1.102 150 R CB 0.646 31.151 30.300 0.340 0.000 1.527 150 R HN 0.528 nan 8.270 nan 0.000 0.554 151 S N -0.847 114.903 115.700 0.082 0.000 2.603 151 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 151 S C -1.265 173.402 174.600 0.112 0.000 1.168 151 S CA -0.918 57.346 58.200 0.106 0.000 0.963 151 S CB 1.100 64.199 63.200 -0.168 0.000 1.078 151 S HN 0.571 nan 8.310 nan 0.000 0.477 152 R N 3.138 123.888 120.500 0.417 0.000 2.368 152 R HA 0.362 4.702 4.340 -0.000 0.000 0.302 152 R C 0.547 176.876 176.300 0.049 0.000 1.002 152 R CA -0.692 55.474 56.100 0.109 0.000 0.929 152 R CB 0.682 30.943 30.300 -0.066 0.000 1.073 152 R HN 0.542 nan 8.270 nan 0.000 0.464 153 L N 1.991 123.214 121.223 0.000 0.000 2.551 153 L HA -0.161 4.179 4.340 -0.000 0.000 0.230 153 L C 1.252 178.092 176.870 -0.049 0.000 1.163 153 L CA 1.546 56.408 54.840 0.036 0.000 0.826 153 L CB -0.737 41.361 42.059 0.065 0.000 0.943 153 L HN 0.654 nan 8.230 nan 0.000 0.452 154 E N -1.399 118.662 120.200 -0.232 0.000 2.502 154 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 154 E C 0.661 177.021 176.600 -0.400 0.000 1.062 154 E CA 0.269 56.453 56.400 -0.361 0.000 0.867 154 E CB -0.103 29.306 29.700 -0.484 0.000 0.888 154 E HN 0.612 nan 8.360 nan 0.000 0.510 155 W N 1.104 122.398 121.300 -0.011 0.000 3.364 155 W HA 0.241 4.901 4.660 -0.000 0.000 0.397 155 W C 0.083 176.598 176.519 -0.008 0.000 1.107 155 W CA -0.383 56.970 57.345 0.012 0.000 1.892 155 W CB 0.306 29.804 29.460 0.062 0.000 1.027 155 W HN -0.082 nan 8.180 nan 0.000 0.761 156 L N 2.007 123.245 121.223 0.024 0.000 2.356 156 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 156 L C 0.926 177.508 176.870 -0.479 0.000 1.029 156 L CA -0.553 54.227 54.840 -0.100 0.000 0.897 156 L CB 0.481 42.535 42.059 -0.007 0.000 1.256 156 L HN 0.088 nan 8.230 nan 0.000 0.444 157 G N 2.711 110.776 108.800 -1.225 0.000 2.138 157 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 157 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 157 G C 0.686 174.903 174.900 -1.138 0.000 1.141 157 G CA 0.177 44.114 45.100 -1.938 0.000 0.967 157 G HN 0.971 nan 8.290 nan 0.000 0.435 158 N N 0.243 118.662 118.700 -0.469 0.000 2.677 158 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 158 N C 0.337 175.752 175.510 -0.158 0.000 1.073 158 N CA 0.594 53.520 53.050 -0.206 0.000 0.737 158 N CB -0.758 37.691 38.487 -0.062 0.000 0.999 158 N HN 0.420 nan 8.380 nan 0.000 0.543 159 c N 0.908 119.386 118.600 -0.202 0.000 2.667 159 c HA 0.464 5.034 4.570 -0.000 0.000 0.261 159 c C 0.077 174.066 174.090 -0.169 0.000 1.590 159 c CA -0.089 56.202 56.329 -0.062 0.000 1.668 159 c CB -0.822 41.778 42.510 0.149 0.000 2.962 159 c HN 0.362 nan 8.230 nan 0.000 0.525 160 S N -0.701 114.853 115.700 -0.243 0.000 2.614 160 S HA 0.716 5.186 4.470 -0.000 0.000 0.280 160 S C -0.291 174.244 174.600 -0.109 0.000 1.111 160 S CA 0.093 58.174 58.200 -0.198 0.000 0.847 160 S CB 1.308 64.424 63.200 -0.140 0.000 1.079 160 S HN 0.729 nan 8.310 nan 0.000 0.452 161 G N 0.592 109.391 108.800 -0.001 0.000 2.450 161 G HA2 0.498 4.458 3.960 -0.000 0.000 0.273 161 G HA3 0.498 4.458 3.960 -0.000 0.000 0.273 161 G C -2.459 172.481 174.900 0.068 0.000 1.221 161 G CA -0.477 44.629 45.100 0.009 0.000 0.900 161 G HN 0.639 nan 8.290 nan 0.000 0.483 162 L N 2.265 123.505 121.223 0.028 0.000 2.388 162 L HA 0.561 4.901 4.340 -0.000 0.000 0.267 162 L C -0.540 176.323 176.870 -0.013 0.000 0.995 162 L CA -0.381 54.467 54.840 0.013 0.000 0.864 162 L CB 0.134 42.192 42.059 -0.003 0.000 1.216 162 L HN 0.761 nan 8.230 nan 0.000 0.430 163 N N 2.199 120.870 118.700 -0.048 0.000 3.223 163 N HA 0.408 5.148 4.740 -0.000 0.000 0.350 163 N C -0.338 175.119 175.510 -0.088 0.000 1.425 163 N CA -0.719 52.292 53.050 -0.064 0.000 0.668 163 N CB 0.869 39.316 38.487 -0.067 0.000 1.435 163 N HN 0.442 nan 8.380 nan 0.000 0.569 164 D N 0.172 120.519 120.400 -0.089 0.000 3.009 164 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 164 D C -0.198 176.035 176.300 -0.112 0.000 1.204 164 D CA 0.236 54.190 54.000 -0.077 0.000 1.171 164 D CB 0.149 40.925 40.800 -0.041 0.000 0.954 164 D HN 0.343 nan 8.370 nan 0.000 0.241 165 E N -0.509 119.643 120.200 -0.080 0.000 2.411 165 E HA 0.199 4.549 4.350 -0.000 0.000 0.204 165 E C -0.646 175.912 176.600 -0.069 0.000 1.059 165 E CA -0.016 56.336 56.400 -0.080 0.000 1.112 165 E CB 0.594 30.269 29.700 -0.043 0.000 1.168 165 E HN 0.058 nan 8.360 nan 0.000 0.445 166 T N -0.648 113.849 114.554 -0.095 0.000 4.445 166 T HA 0.083 4.433 4.350 -0.000 0.000 0.365 166 T C -0.919 173.810 174.700 0.048 0.000 0.885 166 T CA -0.638 61.466 62.100 0.006 0.000 0.987 166 T CB -0.312 68.597 68.868 0.069 0.000 1.150 166 T HN 0.040 nan 8.240 nan 0.000 0.464 167 Y N 2.037 122.430 120.300 0.156 0.000 2.812 167 Y HA 0.312 4.862 4.550 -0.000 0.000 0.348 167 Y C 1.778 177.683 175.900 0.009 0.000 1.274 167 Y CA 0.970 59.096 58.100 0.044 0.000 1.489 167 Y CB 0.524 38.978 38.460 -0.011 0.000 1.348 167 Y HN 0.796 nan 8.280 nan 0.000 0.646 168 G N 2.228 111.047 108.800 0.031 0.000 2.985 168 G HA2 0.179 4.139 3.960 -0.000 0.000 0.282 168 G HA3 0.179 4.139 3.960 -0.000 0.000 0.282 168 G C -1.202 173.656 174.900 -0.070 0.000 0.791 168 G CA -0.254 44.856 45.100 0.016 0.000 1.934 168 G HN 0.499 nan 8.290 nan 0.000 0.563 169 Y N 1.283 121.684 120.300 0.169 0.000 2.335 169 Y HA 0.283 4.833 4.550 -0.000 0.000 0.339 169 Y C 0.544 176.452 175.900 0.014 0.000 0.987 169 Y CA -0.938 57.226 58.100 0.107 0.000 1.140 169 Y CB 1.418 39.954 38.460 0.128 0.000 1.173 169 Y HN 0.396 nan 8.280 nan 0.000 0.486 170 K N 2.420 122.918 120.400 0.164 0.000 5.002 170 K HA -0.250 4.070 4.320 -0.000 0.000 0.357 170 K C -0.126 176.439 176.600 -0.058 0.000 0.735 170 K CA 0.682 57.017 56.287 0.080 0.000 0.918 170 K CB -0.578 32.004 32.500 0.136 0.000 2.011 170 K HN 0.653 nan 8.250 nan 0.000 0.337 171 D N 0.258 120.608 120.400 -0.082 0.000 2.162 171 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 171 D C 0.984 177.252 176.300 -0.054 0.000 0.964 171 D CA 1.457 55.363 54.000 -0.156 0.000 0.847 171 D CB 0.300 41.059 40.800 -0.069 0.000 0.988 171 D HN 0.553 nan 8.370 nan 0.000 0.480 172 G N 0.487 109.275 108.800 -0.019 0.000 2.626 172 G HA2 0.418 4.378 3.960 -0.000 0.000 0.304 172 G HA3 0.418 4.378 3.960 -0.000 0.000 0.304 172 G C -0.759 174.149 174.900 0.015 0.000 1.385 172 G CA -0.535 44.546 45.100 -0.032 0.000 0.957 172 G HN -0.126 nan 8.290 nan 0.000 0.504 173 K N 1.528 121.941 120.400 0.022 0.000 5.707 173 K HA -0.105 4.215 4.320 -0.000 0.000 0.660 173 K C -2.669 174.008 176.600 0.128 0.000 1.386 173 K CA -0.148 56.178 56.287 0.065 0.000 1.556 173 K CB -1.172 31.358 32.500 0.051 0.000 1.957 173 K HN 0.484 nan 8.250 nan 0.000 0.357 174 P HA 0.103 nan 4.420 nan 0.000 0.302 174 P C 0.017 177.429 177.300 0.187 0.000 1.301 174 P CA -0.401 62.806 63.100 0.178 0.000 0.770 174 P CB 0.507 32.301 31.700 0.157 0.000 1.458 175 c N -1.787 116.910 118.600 0.163 0.000 3.178 175 c HA 0.419 4.989 4.570 -0.000 0.000 0.428 175 c C -1.634 172.542 174.090 0.144 0.000 0.967 175 c CA -0.235 56.217 56.329 0.204 0.000 1.205 175 c CB 0.044 42.697 42.510 0.239 0.000 1.584 175 c HN 0.202 nan 8.230 nan 0.000 0.591 176 V N 7.505 127.550 119.914 0.218 0.000 2.509 176 V HA 0.394 4.514 4.120 -0.000 0.000 0.289 176 V C 0.090 176.313 176.094 0.214 0.000 1.026 176 V CA -0.333 62.070 62.300 0.171 0.000 0.872 176 V CB 1.441 33.346 31.823 0.138 0.000 1.017 176 V HN 0.842 nan 8.190 nan 0.000 0.436 177 I N 5.806 126.492 120.570 0.195 0.000 2.519 177 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 177 I C -0.446 175.845 176.117 0.289 0.000 1.047 177 I CA 0.100 61.546 61.300 0.243 0.000 1.381 177 I CB 1.072 39.213 38.000 0.235 0.000 1.417 177 I HN 0.640 nan 8.210 nan 0.000 0.540 178 I N 6.144 126.919 120.570 0.341 0.000 2.648 178 I HA 0.547 4.717 4.170 -0.000 0.000 0.304 178 I C -1.263 175.106 176.117 0.419 0.000 1.009 178 I CA -0.645 60.904 61.300 0.414 0.000 1.114 178 I CB 1.844 40.146 38.000 0.503 0.000 1.293 178 I HN 0.913 nan 8.210 nan 0.000 0.449 179 K N 4.523 125.137 120.400 0.357 0.000 2.409 179 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 179 K C -1.929 174.844 176.600 0.289 0.000 1.036 179 K CA -0.733 55.756 56.287 0.336 0.000 0.871 179 K CB 2.345 34.912 32.500 0.112 0.000 1.374 179 K HN 0.526 nan 8.250 nan 0.000 0.459 180 L N 1.284 122.561 121.223 0.090 0.000 2.319 180 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 180 L C -1.171 175.701 176.870 0.003 0.000 1.011 180 L CA -0.380 54.496 54.840 0.060 0.000 0.818 180 L CB 1.653 43.671 42.059 -0.068 0.000 1.316 180 L HN 0.570 nan 8.230 nan 0.000 0.432 181 N N 2.454 121.162 118.700 0.014 0.000 2.402 181 N HA 0.218 4.958 4.740 -0.000 0.000 0.252 181 N C -0.888 174.607 175.510 -0.025 0.000 1.118 181 N CA -0.180 52.859 53.050 -0.019 0.000 0.945 181 N CB 0.289 38.751 38.487 -0.041 0.000 1.147 181 N HN 0.370 nan 8.380 nan 0.000 0.495 182 R N 1.170 121.665 120.500 -0.007 0.000 2.446 182 R HA 0.194 4.534 4.340 -0.000 0.000 0.314 182 R C -0.549 175.696 176.300 -0.093 0.000 1.003 182 R CA -0.240 55.863 56.100 0.006 0.000 1.018 182 R CB -0.234 30.164 30.300 0.162 0.000 0.945 182 R HN 0.048 nan 8.270 nan 0.000 0.419 183 V N 3.682 123.527 119.914 -0.114 0.000 2.815 183 V HA 0.201 4.321 4.120 -0.000 0.000 0.314 183 V C 0.388 176.342 176.094 -0.233 0.000 1.064 183 V CA -1.249 60.938 62.300 -0.188 0.000 0.952 183 V CB 2.200 33.910 31.823 -0.188 0.000 1.020 183 V HN 0.650 nan 8.190 nan 0.000 0.439 184 L N 3.924 124.965 121.223 -0.304 0.000 2.454 184 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 184 L C 1.046 177.794 176.870 -0.203 0.000 1.139 184 L CA 1.397 56.037 54.840 -0.334 0.000 0.911 184 L CB -0.531 41.313 42.059 -0.359 0.000 1.262 184 L HN 1.154 nan 8.230 nan 0.000 0.453 185 G N 4.166 112.916 108.800 -0.083 0.000 2.142 185 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.225 185 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.225 185 G C -0.296 174.670 174.900 0.110 0.000 1.015 185 G CA -0.192 44.912 45.100 0.008 0.000 0.716 185 G HN 0.544 nan 8.290 nan 0.000 0.508 186 F N 1.864 121.766 119.950 -0.080 0.000 2.404 186 F HA 0.648 5.175 4.527 -0.000 0.000 0.358 186 F C 0.371 176.179 175.800 0.014 0.000 1.120 186 F CA -1.586 56.373 58.000 -0.069 0.000 1.144 186 F CB 0.781 39.700 39.000 -0.135 0.000 1.133 186 F HN 0.032 nan 8.300 nan 0.000 0.495 187 K N 8.169 128.391 120.400 -0.296 0.000 2.347 187 K HA 0.359 4.679 4.320 -0.000 0.000 0.262 187 K C -2.554 173.766 176.600 -0.468 0.000 1.052 187 K CA -1.788 54.354 56.287 -0.242 0.000 0.946 187 K CB 0.969 33.452 32.500 -0.029 0.000 1.220 187 K HN 0.353 nan 8.250 nan 0.000 0.450 188 P HA -0.008 nan 4.420 nan 0.000 0.268 188 P C -1.083 176.140 177.300 -0.129 0.000 1.204 188 P CA -0.147 62.764 63.100 -0.314 0.000 0.768 188 P CB 0.509 32.171 31.700 -0.063 0.000 0.842 189 K N 4.429 124.782 120.400 -0.078 0.000 2.579 189 K HA 0.371 4.691 4.320 -0.000 0.000 0.225 189 K C -2.547 174.042 176.600 -0.018 0.000 0.992 189 K CA -1.861 54.398 56.287 -0.047 0.000 1.018 189 K CB 1.129 33.612 32.500 -0.028 0.000 1.249 189 K HN 0.294 nan 8.250 nan 0.000 0.489 190 P HA 0.077 nan 4.420 nan 0.000 0.271 190 P C -2.514 174.788 177.300 0.004 0.000 1.233 190 P CA -1.119 61.980 63.100 -0.001 0.000 0.789 190 P CB -0.143 31.538 31.700 -0.032 0.000 0.951 191 P HA 0.124 nan 4.420 nan 0.000 0.271 191 P C -0.204 177.090 177.300 -0.011 0.000 1.218 191 P CA 0.021 63.136 63.100 0.025 0.000 0.780 191 P CB 0.368 32.096 31.700 0.046 0.000 0.901 192 K N 1.500 121.892 120.400 -0.013 0.000 2.118 192 K HA 0.196 4.516 4.320 -0.000 0.000 0.240 192 K C 0.362 176.936 176.600 -0.043 0.000 1.035 192 K CA -0.323 55.946 56.287 -0.030 0.000 0.899 192 K CB 0.030 32.516 32.500 -0.023 0.000 1.085 192 K HN 0.333 nan 8.250 nan 0.000 0.498 193 N N 2.646 121.312 118.700 -0.055 0.000 2.466 193 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 193 N C 0.070 175.544 175.510 -0.060 0.000 1.178 193 N CA 0.372 53.375 53.050 -0.079 0.000 0.983 193 N CB 0.463 38.896 38.487 -0.091 0.000 1.331 193 N HN 0.426 nan 8.380 nan 0.000 0.500 194 E N -0.283 119.885 120.200 -0.053 0.000 4.003 194 E HA 0.177 4.527 4.350 -0.000 0.000 0.198 194 E C -0.494 176.096 176.600 -0.017 0.000 1.192 194 E CA -0.354 56.031 56.400 -0.025 0.000 0.769 194 E CB 0.046 29.742 29.700 -0.006 0.000 2.961 194 E HN 0.324 nan 8.360 nan 0.000 0.546 195 S N 1.188 116.888 115.700 -0.001 0.000 2.269 195 S HA 0.493 4.963 4.470 -0.000 0.000 0.194 195 S C -0.097 174.505 174.600 0.003 0.000 1.547 195 S CA -0.503 57.703 58.200 0.010 0.000 1.186 195 S CB 0.092 63.308 63.200 0.026 0.000 1.069 195 S HN 0.213 nan 8.310 nan 0.000 0.473 196 L N 1.191 122.386 121.223 -0.047 0.000 2.630 196 L HA 0.550 4.890 4.340 -0.000 0.000 0.170 196 L C 1.858 178.635 176.870 -0.154 0.000 1.724 196 L CA -0.349 54.421 54.840 -0.116 0.000 3.098 196 L CB 0.183 42.106 42.059 -0.227 0.000 2.970 196 L HN 0.484 nan 8.230 nan 0.000 0.834 197 E N -1.473 118.531 120.200 -0.327 0.000 2.940 197 E HA 0.002 4.352 4.350 -0.000 0.000 0.203 197 E C 0.112 176.459 176.600 -0.421 0.000 0.995 197 E CA 0.183 56.386 56.400 -0.328 0.000 1.396 197 E CB 0.815 30.292 29.700 -0.373 0.000 1.310 197 E HN 0.366 nan 8.360 nan 0.000 0.613 198 T N 1.319 115.536 114.554 -0.562 0.000 3.176 198 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 198 T C -0.352 174.251 174.700 -0.162 0.000 1.115 198 T CA -0.371 61.480 62.100 -0.414 0.000 1.027 198 T CB -1.000 67.625 68.868 -0.406 0.000 1.063 198 T HN 0.099 nan 8.240 nan 0.000 0.669 199 Y N 5.888 126.083 120.300 -0.175 0.000 2.986 199 Y HA 0.109 4.659 4.550 -0.000 0.000 0.342 199 Y C -2.024 173.830 175.900 -0.078 0.000 1.275 199 Y CA -1.264 56.772 58.100 -0.106 0.000 1.527 199 Y CB 0.323 38.739 38.460 -0.073 0.000 1.296 199 Y HN 0.482 nan 8.280 nan 0.000 0.628 200 P HA -0.062 nan 4.420 nan 0.000 0.231 200 P C -0.620 176.507 177.300 -0.289 0.000 1.210 200 P CA 0.736 63.465 63.100 -0.620 0.000 1.332 200 P CB -0.156 31.070 31.700 -0.790 0.000 1.594 201 V N 4.399 124.290 119.914 -0.039 0.000 2.711 201 V HA 0.440 4.560 4.120 -0.000 0.000 0.335 201 V C 0.103 176.217 176.094 0.034 0.000 1.235 201 V CA -0.246 62.093 62.300 0.065 0.000 1.250 201 V CB -0.648 31.260 31.823 0.143 0.000 1.469 201 V HN 0.539 nan 8.190 nan 0.000 0.646 202 M N 0.628 120.239 119.600 0.018 0.000 3.183 202 M HA -0.046 4.434 4.480 -0.000 0.000 0.258 202 M C -1.024 175.343 176.300 0.110 0.000 0.440 202 M CA 0.126 55.469 55.300 0.071 0.000 0.981 202 M CB -0.668 31.974 32.600 0.071 0.000 3.476 202 M HN 0.252 nan 8.290 nan 0.000 0.362 203 K N 1.771 122.184 120.400 0.021 0.000 2.111 203 K HA 0.166 4.486 4.320 -0.000 0.000 0.249 203 K C -0.642 175.990 176.600 0.054 0.000 1.157 203 K CA -0.103 56.189 56.287 0.009 0.000 1.048 203 K CB -0.499 31.946 32.500 -0.092 0.000 1.498 203 K HN 0.491 nan 8.250 nan 0.000 0.344 204 Y N 3.369 123.648 120.300 -0.036 0.000 2.678 204 Y HA -0.271 4.279 4.550 -0.000 0.000 0.365 204 Y C 1.319 177.143 175.900 -0.125 0.000 1.337 204 Y CA -0.080 57.940 58.100 -0.133 0.000 1.906 204 Y CB -0.371 37.829 38.460 -0.434 0.000 1.556 204 Y HN 0.494 nan 8.280 nan 0.000 0.428 205 N N 4.225 122.964 118.700 0.065 0.000 2.037 205 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 205 N C -0.936 174.588 175.510 0.023 0.000 1.034 205 N CA 2.253 55.313 53.050 0.017 0.000 0.861 205 N CB -0.768 37.693 38.487 -0.043 0.000 1.039 205 N HN 0.457 nan 8.380 nan 0.000 0.427 206 P HA 0.097 nan 4.420 nan 0.000 0.218 206 P C -0.148 176.931 177.300 -0.368 0.000 1.147 206 P CA 0.969 63.943 63.100 -0.211 0.000 0.863 206 P CB 0.185 31.729 31.700 -0.260 0.000 0.812 207 Y N -0.992 119.402 120.300 0.156 0.000 2.672 207 Y HA 0.525 5.075 4.550 -0.000 0.000 0.272 207 Y C -0.087 175.453 175.900 -0.600 0.000 1.055 207 Y CA -0.433 57.561 58.100 -0.177 0.000 1.151 207 Y CB 1.016 39.437 38.460 -0.066 0.000 1.190 207 Y HN -0.307 nan 8.280 nan 0.000 0.574 208 V N 1.167 120.835 119.914 -0.411 0.000 3.000 208 V HA 0.333 4.453 4.120 -0.000 0.000 0.300 208 V C -1.557 174.434 176.094 -0.172 0.000 1.251 208 V CA -0.908 61.138 62.300 -0.423 0.000 0.972 208 V CB 3.022 34.353 31.823 -0.819 0.000 1.065 208 V HN -0.011 nan 8.190 nan 0.000 0.431 209 L N 7.465 128.645 121.223 -0.072 0.000 2.265 209 L HA 0.647 4.987 4.340 -0.000 0.000 0.289 209 L C -2.367 174.499 176.870 -0.007 0.000 1.033 209 L CA -1.664 53.190 54.840 0.023 0.000 0.814 209 L CB 1.567 43.717 42.059 0.151 0.000 1.203 209 L HN 0.421 nan 8.230 nan 0.000 0.423 210 P HA 0.309 nan 4.420 nan 0.000 0.274 210 P C -1.297 176.079 177.300 0.127 0.000 1.237 210 P CA -0.338 62.777 63.100 0.025 0.000 0.793 210 P CB 1.087 32.785 31.700 -0.003 0.000 0.977 211 V N 1.916 121.881 119.914 0.086 0.000 2.509 211 V HA 0.226 4.346 4.120 -0.000 0.000 0.289 211 V C -0.847 175.383 176.094 0.228 0.000 1.026 211 V CA -0.371 62.053 62.300 0.208 0.000 0.872 211 V CB 0.963 32.875 31.823 0.149 0.000 1.017 211 V HN 0.575 nan 8.190 nan 0.000 0.436 212 H N 3.528 122.744 119.070 0.244 0.000 2.476 212 H HA 0.590 5.146 4.556 -0.000 0.000 0.328 212 H C -0.515 174.974 175.328 0.269 0.000 1.073 212 H CA -0.220 55.942 56.048 0.190 0.000 1.229 212 H CB 1.206 31.022 29.762 0.089 0.000 1.432 212 H HN 0.736 nan 8.280 nan 0.000 0.477 213 c N 3.989 122.528 118.600 -0.102 0.000 2.350 213 c HA 0.616 5.186 4.570 -0.000 0.000 0.348 213 c C 0.561 174.586 174.090 -0.109 0.000 1.260 213 c CA -0.340 55.985 56.329 -0.008 0.000 1.966 213 c CB 0.393 42.937 42.510 0.057 0.000 2.380 213 c HN 0.885 nan 8.230 nan 0.000 0.535 214 T N 0.603 115.167 114.554 0.017 0.000 2.841 214 T HA 0.611 4.961 4.350 -0.000 0.000 0.296 214 T C 0.846 175.567 174.700 0.034 0.000 1.166 214 T CA 0.384 62.502 62.100 0.030 0.000 1.007 214 T CB 1.491 70.408 68.868 0.082 0.000 1.253 214 T HN 0.740 nan 8.240 nan 0.000 0.511 215 G N 1.264 110.081 108.800 0.028 0.000 2.557 215 G HA2 0.252 4.212 3.960 -0.000 0.000 0.213 215 G HA3 0.252 4.212 3.960 -0.000 0.000 0.213 215 G C -0.001 174.904 174.900 0.010 0.000 1.221 215 G CA 0.313 45.422 45.100 0.014 0.000 0.832 215 G HN 0.745 nan 8.290 nan 0.000 0.556 216 K N 0.173 120.581 120.400 0.013 0.000 2.950 216 K HA 0.436 4.756 4.320 -0.000 0.000 0.199 216 K C -0.187 176.420 176.600 0.012 0.000 1.144 216 K CA -0.703 55.588 56.287 0.007 0.000 0.983 216 K CB 1.376 33.875 32.500 -0.001 0.000 1.187 216 K HN 0.179 nan 8.250 nan 0.000 0.595 217 R N 0.247 120.759 120.500 0.020 0.000 4.039 217 R HA -0.168 4.172 4.340 -0.000 0.000 0.385 217 R C 0.167 176.493 176.300 0.043 0.000 0.241 217 R CA 1.045 57.161 56.100 0.026 0.000 1.241 217 R CB -1.247 29.058 30.300 0.009 0.000 1.110 217 R HN 0.631 nan 8.270 nan 0.000 0.508 218 D N 1.088 121.513 120.400 0.041 0.000 2.349 218 D HA 0.045 4.685 4.640 -0.000 0.000 0.215 218 D C -0.034 176.285 176.300 0.032 0.000 1.016 218 D CA 0.670 54.698 54.000 0.046 0.000 0.870 218 D CB 0.331 41.157 40.800 0.044 0.000 0.917 218 D HN 0.166 nan 8.370 nan 0.000 0.524 219 E N 0.647 120.861 120.200 0.023 0.000 2.371 219 E HA 0.019 4.369 4.350 -0.000 0.000 0.257 219 E C -0.223 176.387 176.600 0.016 0.000 1.134 219 E CA -0.308 56.101 56.400 0.016 0.000 0.919 219 E CB 0.348 30.054 29.700 0.011 0.000 1.025 219 E HN 0.013 nan 8.360 nan 0.000 0.438 220 D N 2.519 122.926 120.400 0.013 0.000 2.422 220 D HA -0.064 4.576 4.640 -0.000 0.000 0.283 220 D C 0.166 176.472 176.300 0.010 0.000 1.428 220 D CA 0.537 54.544 54.000 0.011 0.000 1.117 220 D CB -0.014 40.791 40.800 0.008 0.000 1.120 220 D HN 0.170 nan 8.370 nan 0.000 0.543 221 K N 1.845 122.253 120.400 0.013 0.000 2.098 221 K HA 0.179 4.499 4.320 -0.000 0.000 0.261 221 K C -0.109 176.495 176.600 0.008 0.000 0.987 221 K CA -0.489 55.804 56.287 0.010 0.000 0.916 221 K CB 0.918 33.427 32.500 0.015 0.000 1.039 221 K HN -0.046 nan 8.250 nan 0.000 0.455 222 E N 1.725 121.927 120.200 0.003 0.000 2.705 222 E HA 0.000 4.350 4.350 -0.000 0.000 0.272 222 E C -0.314 176.288 176.600 0.003 0.000 1.528 222 E CA -0.052 56.349 56.400 0.001 0.000 1.750 222 E CB -0.347 29.352 29.700 -0.003 0.000 1.439 222 E HN 0.500 nan 8.360 nan 0.000 0.449 223 K N 0.983 121.388 120.400 0.008 0.000 2.325 223 K HA -0.127 4.193 4.320 -0.000 0.000 0.258 223 K C -0.027 176.577 176.600 0.007 0.000 1.250 223 K CA 0.279 56.572 56.287 0.011 0.000 1.260 223 K CB 0.002 32.512 32.500 0.016 0.000 0.785 223 K HN 0.232 nan 8.250 nan 0.000 0.501 224 V N 4.218 124.135 119.914 0.006 0.000 2.988 224 V HA 0.360 4.480 4.120 -0.000 0.000 0.356 224 V C 0.161 176.261 176.094 0.010 0.000 1.380 224 V CA 0.284 62.585 62.300 0.002 0.000 1.184 224 V CB 0.408 32.227 31.823 -0.007 0.000 1.204 224 V HN 0.841 nan 8.190 nan 0.000 0.530 225 G N -0.664 108.150 108.800 0.023 0.000 2.630 225 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 225 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 225 G C -0.956 173.956 174.900 0.020 0.000 1.285 225 G CA -0.419 44.709 45.100 0.047 0.000 0.958 225 G HN 0.112 nan 8.290 nan 0.000 0.479 226 T N 1.836 116.396 114.554 0.009 0.000 2.864 226 T HA 0.375 4.725 4.350 -0.000 0.000 0.299 226 T C 0.372 174.980 174.700 -0.154 0.000 1.011 226 T CA -0.356 61.715 62.100 -0.049 0.000 0.975 226 T CB 0.733 69.577 68.868 -0.040 0.000 0.962 226 T HN 0.562 nan 8.240 nan 0.000 0.448 227 M N 2.751 122.235 119.600 -0.193 0.000 2.156 227 M HA 0.560 5.040 4.480 -0.000 0.000 0.345 227 M C -0.511 175.488 176.300 -0.503 0.000 1.398 227 M CA 0.017 55.072 55.300 -0.408 0.000 1.148 227 M CB 0.439 32.889 32.600 -0.250 0.000 1.663 227 M HN 0.315 nan 8.290 nan 0.000 0.464 228 E N 3.610 123.340 120.200 -0.783 0.000 2.246 228 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 228 E C -1.716 174.300 176.600 -0.973 0.000 0.880 228 E CA -0.563 55.432 56.400 -0.675 0.000 0.762 228 E CB 2.239 31.663 29.700 -0.460 0.000 1.180 228 E HN 0.652 nan 8.360 nan 0.000 0.416 229 Y N 1.137 121.095 120.300 -0.570 0.000 2.654 229 Y HA 0.620 5.170 4.550 -0.000 0.000 0.327 229 Y C -0.138 175.304 175.900 -0.763 0.000 1.122 229 Y CA -0.668 57.121 58.100 -0.518 0.000 1.227 229 Y CB 1.069 39.392 38.460 -0.228 0.000 1.370 229 Y HN 0.420 nan 8.280 nan 0.000 0.528 230 F N -1.184 118.882 119.950 0.194 0.000 2.789 230 F HA 0.800 5.327 4.527 -0.000 0.000 0.319 230 F C 0.422 176.318 175.800 0.159 0.000 1.168 230 F CA -0.828 57.262 58.000 0.151 0.000 0.934 230 F CB 1.711 40.792 39.000 0.134 0.000 1.375 230 F HN 0.618 nan 8.300 nan 0.000 0.480 231 G N -0.140 108.912 108.800 0.421 0.000 2.356 231 G HA2 0.275 4.235 3.960 -0.000 0.000 0.266 231 G HA3 0.275 4.235 3.960 -0.000 0.000 0.266 231 G C -2.523 172.538 174.900 0.268 0.000 1.312 231 G CA -1.012 44.267 45.100 0.297 0.000 0.922 231 G HN 0.683 nan 8.290 nan 0.000 0.480 232 L N 2.203 123.474 121.223 0.080 0.000 2.282 232 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 232 L C 1.371 178.208 176.870 -0.055 0.000 1.075 232 L CA 1.600 56.288 54.840 -0.253 0.000 0.839 232 L CB -0.451 41.341 42.059 -0.445 0.000 1.219 232 L HN 2.350 nan 8.230 nan 0.000 0.434 233 G N 3.224 112.069 108.800 0.075 0.000 2.157 233 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.239 233 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.239 233 G C 0.915 175.886 174.900 0.119 0.000 0.982 233 G CA 0.031 45.248 45.100 0.195 0.000 0.650 233 G HN 1.676 nan 8.290 nan 0.000 0.527 234 G N -1.559 107.331 108.800 0.150 0.000 2.176 234 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 234 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 234 G C 0.082 174.936 174.900 -0.078 0.000 1.024 234 G CA 0.678 45.817 45.100 0.066 0.000 0.755 234 G HN 1.325 nan 8.290 nan 0.000 0.507 235 Y N -0.398 119.955 120.300 0.089 0.000 2.341 235 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 235 Y C -1.960 173.932 175.900 -0.014 0.000 1.014 235 Y CA -2.493 55.626 58.100 0.031 0.000 1.111 235 Y CB 2.244 40.704 38.460 0.001 0.000 1.194 235 Y HN -0.019 nan 8.280 nan 0.000 0.462 236 P HA 0.263 nan 4.420 nan 0.000 0.238 236 P C 0.011 177.247 177.300 -0.107 0.000 1.794 236 P CA 0.301 63.376 63.100 -0.042 0.000 1.088 236 P CB 0.373 31.900 31.700 -0.288 0.000 1.923 237 G N 0.864 109.549 108.800 -0.191 0.000 2.392 237 G HA2 0.404 4.364 3.960 -0.000 0.000 0.260 237 G HA3 0.404 4.364 3.960 -0.000 0.000 0.260 237 G C -2.009 172.599 174.900 -0.487 0.000 1.226 237 G CA -0.493 44.387 45.100 -0.367 0.000 0.913 237 G HN 0.052 nan 8.290 nan 0.000 0.483 238 F N 0.800 120.749 119.950 -0.002 0.000 2.565 238 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 238 F C -2.351 173.364 175.800 -0.141 0.000 1.091 238 F CA -2.484 55.510 58.000 -0.011 0.000 0.915 238 F CB 2.622 41.678 39.000 0.094 0.000 1.208 238 F HN 0.083 nan 8.300 nan 0.000 0.453 239 P HA 0.303 nan 4.420 nan 0.000 0.297 239 P C 0.002 177.135 177.300 -0.278 0.000 1.319 239 P CA -0.412 62.596 63.100 -0.154 0.000 0.810 239 P CB 1.022 32.627 31.700 -0.159 0.000 0.947 240 L N 2.594 123.662 121.223 -0.258 0.000 2.711 240 L HA -0.056 4.284 4.340 -0.000 0.000 0.242 240 L C 1.967 178.678 176.870 -0.265 0.000 1.153 240 L CA 1.158 55.834 54.840 -0.273 0.000 0.898 240 L CB -1.419 40.603 42.059 -0.061 0.000 1.044 240 L HN 0.442 nan 8.230 nan 0.000 0.437 241 Q N -2.616 116.934 119.800 -0.417 0.000 2.444 241 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 241 Q C 1.051 176.747 176.000 -0.506 0.000 0.948 241 Q CA 0.983 56.499 55.803 -0.479 0.000 0.946 241 Q CB -0.139 28.218 28.738 -0.636 0.000 1.027 241 Q HN 0.507 nan 8.270 nan 0.000 0.513 242 Y N -0.715 119.462 120.300 -0.206 0.000 2.581 242 Y HA 0.213 4.763 4.550 -0.000 0.000 0.271 242 Y C 0.448 176.521 175.900 0.287 0.000 1.100 242 Y CA -0.687 57.388 58.100 -0.041 0.000 1.281 242 Y CB 0.603 39.010 38.460 -0.089 0.000 1.237 242 Y HN -0.016 nan 8.280 nan 0.000 0.514 243 Y N 1.952 122.405 120.300 0.254 0.000 2.307 243 Y HA 0.316 4.866 4.550 -0.000 0.000 0.324 243 Y C -2.216 173.806 175.900 0.203 0.000 1.238 243 Y CA -2.969 55.268 58.100 0.229 0.000 1.280 243 Y CB 0.150 38.681 38.460 0.118 0.000 1.248 243 Y HN -0.205 nan 8.280 nan 0.000 0.508 244 P HA -0.022 nan 4.420 nan 0.000 0.277 244 P C -1.139 176.470 177.300 0.514 0.000 1.240 244 P CA -0.298 63.033 63.100 0.385 0.000 0.798 244 P CB 0.454 32.274 31.700 0.200 0.000 0.979 245 Y N 2.149 122.547 120.300 0.164 0.000 2.359 245 Y HA 0.147 4.697 4.550 -0.000 0.000 0.330 245 Y C -0.365 175.586 175.900 0.085 0.000 1.143 245 Y CA -0.621 57.495 58.100 0.027 0.000 1.318 245 Y CB 0.115 38.390 38.460 -0.309 0.000 1.234 245 Y HN 0.366 nan 8.280 nan 0.000 0.522 246 Y N 3.748 124.432 120.300 0.640 0.000 2.774 246 Y HA 0.434 4.984 4.550 -0.000 0.000 0.305 246 Y C 0.802 176.942 175.900 0.401 0.000 1.067 246 Y CA -0.148 58.215 58.100 0.437 0.000 1.304 246 Y CB 0.219 38.804 38.460 0.208 0.000 1.209 246 Y HN 0.898 nan 8.280 nan 0.000 0.543 247 G N 0.866 109.918 108.800 0.421 0.000 2.764 247 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 247 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 247 G C 0.326 175.481 174.900 0.425 0.000 1.258 247 G CA -0.498 44.733 45.100 0.220 0.000 0.846 247 G HN 0.407 nan 8.290 nan 0.000 0.596 248 K N 1.042 121.612 120.400 0.283 0.000 2.611 248 K HA 0.192 4.512 4.320 -0.000 0.000 0.193 248 K C 1.838 178.539 176.600 0.170 0.000 1.026 248 K CA 0.614 57.047 56.287 0.242 0.000 1.063 248 K CB -0.143 32.463 32.500 0.177 0.000 0.839 248 K HN 0.465 nan 8.250 nan 0.000 0.505 249 L N -0.229 121.108 121.223 0.191 0.000 2.453 249 L HA 0.086 4.426 4.340 -0.000 0.000 0.190 249 L C 0.748 177.742 176.870 0.207 0.000 1.093 249 L CA 0.600 55.546 54.840 0.177 0.000 0.834 249 L CB -0.099 42.070 42.059 0.184 0.000 1.090 249 L HN 0.139 nan 8.230 nan 0.000 0.489 250 L N 0.885 122.268 121.223 0.267 0.000 2.682 250 L HA 0.196 4.536 4.340 -0.000 0.000 0.240 250 L C 0.452 177.431 176.870 0.182 0.000 1.178 250 L CA 0.901 55.874 54.840 0.221 0.000 0.970 250 L CB -0.476 41.732 42.059 0.248 0.000 1.179 250 L HN 0.459 nan 8.230 nan 0.000 0.435 251 Q N -1.190 118.715 119.800 0.175 0.000 2.770 251 Q HA 0.092 4.431 4.340 -0.000 0.000 0.195 251 Q C -2.439 173.627 176.000 0.110 0.000 0.581 251 Q CA -0.629 55.256 55.803 0.137 0.000 1.052 251 Q CB 0.862 29.714 28.738 0.190 0.000 1.468 251 Q HN 0.111 nan 8.270 nan 0.000 0.337 252 P HA 0.042 nan 4.420 nan 0.000 0.274 252 P C 0.152 177.463 177.300 0.018 0.000 1.264 252 P CA 0.142 63.285 63.100 0.071 0.000 0.795 252 P CB 0.573 32.312 31.700 0.065 0.000 1.064 253 K N -3.967 116.435 120.400 0.003 0.000 3.595 253 K HA -0.259 4.061 4.320 -0.000 0.000 0.284 253 K C 0.414 176.907 176.600 -0.178 0.000 1.150 253 K CA 1.169 57.406 56.287 -0.085 0.000 1.056 253 K CB -2.780 29.626 32.500 -0.157 0.000 1.354 253 K HN 0.634 nan 8.250 nan 0.000 0.448 254 Y N 2.391 122.544 120.300 -0.244 0.000 2.811 254 Y HA 0.198 4.748 4.550 -0.000 0.000 0.334 254 Y C 0.527 176.302 175.900 -0.208 0.000 1.247 254 Y CA 0.398 58.323 58.100 -0.292 0.000 1.526 254 Y CB 0.359 38.571 38.460 -0.414 0.000 1.284 254 Y HN 0.111 nan 8.280 nan 0.000 0.586 255 L N 6.297 127.120 121.223 -0.666 0.000 2.354 255 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 255 L C -0.655 175.853 176.870 -0.605 0.000 1.005 255 L CA -1.260 53.409 54.840 -0.285 0.000 0.819 255 L CB 2.232 44.291 42.059 0.000 0.000 1.311 255 L HN 0.641 nan 8.230 nan 0.000 0.423 256 Q N 0.717 120.505 119.800 -0.021 0.000 2.204 256 Q HA 0.620 4.960 4.340 -0.000 0.000 0.254 256 Q C -2.635 173.273 176.000 -0.152 0.000 0.981 256 Q CA -2.126 53.676 55.803 -0.002 0.000 0.897 256 Q CB 0.453 29.341 28.738 0.250 0.000 1.273 256 Q HN 0.260 nan 8.270 nan 0.000 0.464 257 P HA 0.140 nan 4.420 nan 0.000 0.272 257 P C -1.251 176.117 177.300 0.113 0.000 1.223 257 P CA -0.121 62.852 63.100 -0.211 0.000 0.784 257 P CB 0.466 32.001 31.700 -0.276 0.000 0.923 258 L N 1.614 123.052 121.223 0.359 0.000 2.327 258 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 258 L C 0.170 177.348 176.870 0.512 0.000 1.024 258 L CA -0.270 54.867 54.840 0.495 0.000 0.825 258 L CB 1.718 44.023 42.059 0.410 0.000 1.386 258 L HN 0.343 nan 8.230 nan 0.000 0.417 259 M N 1.511 121.360 119.600 0.416 0.000 4.981 259 M HA 0.423 4.903 4.480 -0.000 0.000 0.584 259 M C -0.760 175.708 176.300 0.279 0.000 2.270 259 M CA -0.385 55.077 55.300 0.270 0.000 0.414 259 M CB 0.584 33.192 32.600 0.014 0.000 1.445 259 M HN 0.724 nan 8.290 nan 0.000 0.634 260 A N 0.833 123.849 122.820 0.328 0.000 2.586 260 A HA 0.351 4.671 4.320 -0.000 0.000 0.231 260 A C -0.135 177.602 177.584 0.255 0.000 1.055 260 A CA 0.393 52.626 52.037 0.326 0.000 0.756 260 A CB 0.177 19.406 19.000 0.382 0.000 0.988 260 A HN 0.477 nan 8.150 nan 0.000 0.509 261 V N 3.996 123.973 119.914 0.105 0.000 2.385 261 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 261 V C 0.108 175.994 176.094 -0.345 0.000 1.012 261 V CA -0.353 61.799 62.300 -0.247 0.000 0.832 261 V CB 0.952 32.559 31.823 -0.360 0.000 1.028 261 V HN 1.016 nan 8.190 nan 0.000 0.436 262 Q N 3.321 122.947 119.800 -0.290 0.000 2.313 262 Q HA 0.371 4.711 4.340 -0.000 0.000 0.266 262 Q C -1.226 174.575 176.000 -0.333 0.000 0.989 262 Q CA -0.179 55.564 55.803 -0.099 0.000 0.890 262 Q CB 0.663 29.491 28.738 0.151 0.000 1.200 262 Q HN 0.616 nan 8.270 nan 0.000 0.396 263 F N 2.682 122.595 119.950 -0.062 0.000 2.309 263 F HA 0.168 4.695 4.527 -0.000 0.000 0.366 263 F C 0.749 176.519 175.800 -0.049 0.000 1.104 263 F CA -0.495 57.454 58.000 -0.085 0.000 1.179 263 F CB 1.157 40.110 39.000 -0.077 0.000 1.437 263 F HN 0.527 nan 8.300 nan 0.000 0.528 264 T N -1.009 113.566 114.554 0.034 0.000 3.258 264 T HA 0.102 4.452 4.350 -0.000 0.000 0.259 264 T C 0.246 174.958 174.700 0.019 0.000 0.963 264 T CA -0.885 61.233 62.100 0.030 0.000 0.919 264 T CB -0.890 67.981 68.868 0.005 0.000 1.110 264 T HN 0.461 nan 8.240 nan 0.000 0.550 265 N N 1.587 120.316 118.700 0.048 0.000 2.412 265 N HA -0.043 4.697 4.740 -0.000 0.000 0.254 265 N C 0.812 176.329 175.510 0.012 0.000 1.232 265 N CA -0.598 52.471 53.050 0.031 0.000 0.880 265 N CB 1.045 39.566 38.487 0.056 0.000 1.076 265 N HN 0.033 nan 8.380 nan 0.000 0.458 266 L N 0.519 121.743 121.223 0.003 0.000 2.633 266 L HA -0.010 4.330 4.340 -0.000 0.000 0.235 266 L C 1.402 178.267 176.870 -0.009 0.000 1.163 266 L CA 0.974 55.812 54.840 -0.004 0.000 0.859 266 L CB -1.963 40.094 42.059 -0.004 0.000 0.973 266 L HN 0.665 nan 8.230 nan 0.000 0.451 267 T N 0.817 115.366 114.554 -0.009 0.000 2.912 267 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 267 T C -0.061 174.621 174.700 -0.030 0.000 0.989 267 T CA -0.348 61.742 62.100 -0.018 0.000 0.995 267 T CB 1.231 70.090 68.868 -0.015 0.000 1.077 267 T HN 0.219 nan 8.240 nan 0.000 0.531 268 M N 0.505 120.081 119.600 -0.040 0.000 2.956 268 M HA 0.374 4.854 4.480 -0.000 0.000 0.272 268 M C -1.496 174.770 176.300 -0.056 0.000 1.132 268 M CA -0.790 54.474 55.300 -0.059 0.000 0.805 268 M CB 1.259 33.816 32.600 -0.072 0.000 1.639 268 M HN 0.601 nan 8.290 nan 0.000 0.520 269 D N 0.305 120.664 120.400 -0.068 0.000 2.800 269 D HA -0.102 4.538 4.640 -0.000 0.000 0.232 269 D C -0.957 175.318 176.300 -0.042 0.000 1.137 269 D CA 1.517 55.484 54.000 -0.055 0.000 0.718 269 D CB -0.956 39.817 40.800 -0.046 0.000 1.084 269 D HN 0.826 nan 8.370 nan 0.000 0.432 270 T N 0.422 114.949 114.554 -0.045 0.000 3.041 270 T HA 0.211 4.561 4.350 -0.000 0.000 0.321 270 T C -0.601 174.075 174.700 -0.041 0.000 1.184 270 T CA -0.687 61.391 62.100 -0.036 0.000 1.050 270 T CB 2.886 71.736 68.868 -0.031 0.000 1.159 270 T HN 0.105 nan 8.240 nan 0.000 0.469 271 E N 3.793 123.974 120.200 -0.033 0.000 2.194 271 E HA 0.413 4.763 4.350 -0.000 0.000 0.284 271 E C -0.540 176.037 176.600 -0.038 0.000 1.035 271 E CA -0.654 55.724 56.400 -0.036 0.000 0.836 271 E CB 0.352 30.039 29.700 -0.022 0.000 1.070 271 E HN 0.519 nan 8.360 nan 0.000 0.401 272 I N 1.808 122.346 120.570 -0.053 0.000 2.534 272 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 272 I C -0.751 175.329 176.117 -0.061 0.000 1.094 272 I CA -0.868 60.403 61.300 -0.048 0.000 1.055 272 I CB 1.206 39.181 38.000 -0.043 0.000 1.225 272 I HN 0.490 nan 8.210 nan 0.000 0.435 273 R N 4.960 125.433 120.500 -0.045 0.000 2.442 273 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 273 R C -0.579 175.695 176.300 -0.045 0.000 1.069 273 R CA -0.080 55.991 56.100 -0.048 0.000 1.022 273 R CB 1.166 31.448 30.300 -0.031 0.000 0.976 273 R HN 0.809 nan 8.270 nan 0.000 0.443 274 I N 1.799 122.332 120.570 -0.062 0.000 2.545 274 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 274 I C -0.994 175.112 176.117 -0.017 0.000 1.040 274 I CA -0.594 60.685 61.300 -0.035 0.000 1.068 274 I CB 1.791 39.764 38.000 -0.046 0.000 1.251 274 I HN 0.629 nan 8.210 nan 0.000 0.424 275 E N 6.897 127.118 120.200 0.034 0.000 2.176 275 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 275 E C -1.750 174.940 176.600 0.150 0.000 0.893 275 E CA -0.615 55.836 56.400 0.084 0.000 0.761 275 E CB 1.816 31.553 29.700 0.061 0.000 1.133 275 E HN 0.720 nan 8.360 nan 0.000 0.409 276 c N 6.376 125.126 118.600 0.250 0.000 2.185 276 c HA 0.328 4.898 4.570 -0.000 0.000 0.357 276 c C 0.288 174.586 174.090 0.347 0.000 1.053 276 c CA -0.590 55.929 56.329 0.318 0.000 1.552 276 c CB -0.997 41.736 42.510 0.372 0.000 1.679 276 c HN 0.618 nan 8.230 nan 0.000 0.453 277 K N 1.740 122.310 120.400 0.284 0.000 2.319 277 K HA 0.473 4.793 4.320 -0.000 0.000 0.265 277 K C 0.207 176.961 176.600 0.255 0.000 1.000 277 K CA 0.105 56.527 56.287 0.224 0.000 0.943 277 K CB 0.650 33.188 32.500 0.065 0.000 0.950 277 K HN 0.665 nan 8.250 nan 0.000 0.485 278 A N 2.374 125.280 122.820 0.143 0.000 2.355 278 A HA 0.580 4.900 4.320 -0.000 0.000 0.324 278 A C -1.578 176.002 177.584 -0.007 0.000 1.117 278 A CA -0.626 51.520 52.037 0.183 0.000 0.785 278 A CB 0.567 19.682 19.000 0.191 0.000 1.254 278 A HN 0.569 nan 8.150 nan 0.000 0.453 279 Y N 0.187 120.573 120.300 0.144 0.000 2.549 279 Y HA 0.751 5.301 4.550 -0.000 0.000 0.339 279 Y C 0.842 176.788 175.900 0.076 0.000 1.053 279 Y CA 0.101 58.274 58.100 0.121 0.000 1.105 279 Y CB 2.597 41.120 38.460 0.105 0.000 1.258 279 Y HN 1.286 nan 8.280 nan 0.000 0.478 280 G N 0.750 109.668 108.800 0.197 0.000 2.350 280 G HA2 0.076 4.036 3.960 -0.000 0.000 0.305 280 G HA3 0.076 4.036 3.960 -0.000 0.000 0.305 280 G C -0.443 174.505 174.900 0.080 0.000 1.479 280 G CA -0.839 44.332 45.100 0.119 0.000 0.949 280 G HN 0.536 nan 8.290 nan 0.000 0.651 281 E N -0.309 119.929 120.200 0.063 0.000 2.107 281 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 281 E C 1.036 177.673 176.600 0.061 0.000 0.982 281 E CA 0.751 57.183 56.400 0.052 0.000 0.809 281 E CB 0.091 29.815 29.700 0.040 0.000 0.756 281 E HN 0.276 nan 8.360 nan 0.000 0.459 282 N N 0.758 119.517 118.700 0.098 0.000 2.597 282 N HA 0.101 4.841 4.740 -0.000 0.000 0.269 282 N C -1.049 174.578 175.510 0.195 0.000 1.204 282 N CA 0.360 53.527 53.050 0.196 0.000 0.947 282 N CB 0.319 39.019 38.487 0.356 0.000 1.258 282 N HN 0.032 nan 8.380 nan 0.000 0.508 283 I N -0.207 120.383 120.570 0.033 0.000 2.534 283 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 283 I C 0.663 176.589 176.117 -0.318 0.000 1.077 283 I CA -0.635 60.601 61.300 -0.106 0.000 1.051 283 I CB 1.394 39.336 38.000 -0.097 0.000 1.234 283 I HN 0.005 nan 8.210 nan 0.000 0.425 284 G N 5.320 113.847 108.800 -0.456 0.000 3.105 284 G HA2 0.796 4.756 3.960 -0.000 0.000 0.277 284 G HA3 0.796 4.756 3.960 -0.000 0.000 0.277 284 G C -2.080 172.318 174.900 -0.836 0.000 1.375 284 G CA -0.374 44.391 45.100 -0.559 0.000 0.962 284 G HN 0.349 nan 8.290 nan 0.000 0.541 285 Y N -1.324 118.960 120.300 -0.027 0.000 2.571 285 Y HA 0.699 5.249 4.550 -0.000 0.000 0.341 285 Y C 0.231 176.117 175.900 -0.024 0.000 1.076 285 Y CA -0.963 57.119 58.100 -0.029 0.000 1.029 285 Y CB 2.279 40.716 38.460 -0.038 0.000 1.308 285 Y HN 0.604 nan 8.280 nan 0.000 0.461 286 S N 0.097 115.877 115.700 0.132 0.000 2.578 286 S HA 0.266 4.736 4.470 -0.000 0.000 0.301 286 S C 0.504 175.137 174.600 0.055 0.000 1.091 286 S CA -0.564 57.678 58.200 0.071 0.000 1.032 286 S CB 1.642 64.864 63.200 0.037 0.000 1.064 286 S HN 0.898 nan 8.310 nan 0.000 0.508 287 E N 1.356 121.573 120.200 0.029 0.000 2.318 287 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 287 E C 1.367 177.964 176.600 -0.006 0.000 0.998 287 E CA 0.551 56.954 56.400 0.005 0.000 0.859 287 E CB 0.085 29.786 29.700 0.001 0.000 0.812 287 E HN 0.715 nan 8.360 nan 0.000 0.492 288 K N -0.421 119.981 120.400 0.004 0.000 2.348 288 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 288 K C 0.524 177.129 176.600 0.009 0.000 1.052 288 K CA 0.022 56.310 56.287 0.002 0.000 1.004 288 K CB 0.306 32.811 32.500 0.008 0.000 0.873 288 K HN -0.184 nan 8.250 nan 0.000 0.523 289 D N 2.412 122.823 120.400 0.018 0.000 2.435 289 D HA 0.068 4.708 4.640 -0.000 0.000 0.230 289 D C 0.147 176.444 176.300 -0.006 0.000 1.215 289 D CA -0.186 53.838 54.000 0.040 0.000 0.947 289 D CB 0.624 41.455 40.800 0.052 0.000 1.048 289 D HN 0.049 nan 8.370 nan 0.000 0.512 290 R N 2.764 123.210 120.500 -0.090 0.000 2.366 290 R HA -0.040 4.300 4.340 -0.000 0.000 0.201 290 R C 0.098 175.908 176.300 -0.817 0.000 1.057 290 R CA 0.375 56.224 56.100 -0.417 0.000 1.086 290 R CB -0.159 29.821 30.300 -0.533 0.000 0.914 290 R HN 0.458 nan 8.270 nan 0.000 0.476 291 F N -1.287 118.682 119.950 0.031 0.000 2.944 291 F HA 0.174 4.701 4.527 -0.000 0.000 0.332 291 F C 0.478 176.268 175.800 -0.017 0.000 1.215 291 F CA -0.636 57.361 58.000 -0.005 0.000 1.079 291 F CB 0.407 39.374 39.000 -0.055 0.000 1.272 291 F HN -0.133 nan 8.300 nan 0.000 0.509 292 Q N 1.316 121.189 119.800 0.121 0.000 2.361 292 Q HA 0.457 4.797 4.340 -0.000 0.000 0.250 292 Q C 1.081 177.111 176.000 0.050 0.000 1.023 292 Q CA 0.483 56.324 55.803 0.063 0.000 0.915 292 Q CB 0.775 29.534 28.738 0.035 0.000 1.238 292 Q HN 0.523 nan 8.270 nan 0.000 0.451 293 G N 4.130 112.931 108.800 0.002 0.000 2.273 293 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 293 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 293 G C -0.197 174.778 174.900 0.126 0.000 1.047 293 G CA 0.967 46.035 45.100 -0.054 0.000 0.869 293 G HN 0.857 nan 8.290 nan 0.000 0.502 294 R N -3.039 117.561 120.500 0.167 0.000 2.975 294 R HA 0.731 5.071 4.340 -0.000 0.000 0.273 294 R C -1.766 174.653 176.300 0.198 0.000 0.971 294 R CA -1.008 55.227 56.100 0.225 0.000 0.836 294 R CB 0.174 30.631 30.300 0.261 0.000 1.460 294 R HN 0.444 nan 8.270 nan 0.000 0.459 295 F N -0.210 119.823 119.950 0.138 0.000 2.782 295 F HA 0.719 5.246 4.527 -0.000 0.000 0.366 295 F C -1.251 174.552 175.800 0.005 0.000 1.171 295 F CA -0.857 57.236 58.000 0.155 0.000 1.064 295 F CB 2.187 41.300 39.000 0.189 0.000 1.449 295 F HN 0.611 nan 8.300 nan 0.000 0.520 296 D N 0.949 121.680 120.400 0.552 0.000 2.104 296 D HA 0.397 5.037 4.640 -0.000 0.000 0.144 296 D C -1.806 174.571 176.300 0.127 0.000 1.137 296 D CA 0.129 54.211 54.000 0.136 0.000 1.014 296 D CB 1.310 42.060 40.800 -0.084 0.000 2.540 296 D HN 0.205 nan 8.370 nan 0.000 0.548 297 V N 2.821 122.702 119.914 -0.055 0.000 2.733 297 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 297 V C -0.130 175.898 176.094 -0.111 0.000 1.084 297 V CA -0.873 61.369 62.300 -0.097 0.000 0.905 297 V CB 2.531 34.175 31.823 -0.297 0.000 1.010 297 V HN 0.196 nan 8.190 nan 0.000 0.424 298 K N 5.474 125.839 120.400 -0.059 0.000 2.172 298 K HA 0.743 5.063 4.320 -0.000 0.000 0.276 298 K C -0.755 175.790 176.600 -0.091 0.000 1.013 298 K CA -0.421 55.828 56.287 -0.064 0.000 0.913 298 K CB 1.679 34.168 32.500 -0.019 0.000 1.055 298 K HN 0.737 nan 8.250 nan 0.000 0.461 299 I N -0.826 119.672 120.570 -0.119 0.000 2.569 299 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 299 I C -1.188 174.866 176.117 -0.105 0.000 1.088 299 I CA -0.683 60.527 61.300 -0.150 0.000 1.047 299 I CB 2.203 40.026 38.000 -0.295 0.000 1.237 299 I HN 0.680 nan 8.210 nan 0.000 0.421 300 E N 5.186 125.342 120.200 -0.073 0.000 2.415 300 E HA 0.304 4.654 4.350 -0.000 0.000 0.302 300 E C -1.454 175.101 176.600 -0.076 0.000 0.907 300 E CA -0.637 55.724 56.400 -0.064 0.000 0.798 300 E CB 2.423 32.101 29.700 -0.038 0.000 1.315 300 E HN 0.711 nan 8.360 nan 0.000 0.396 301 V N 2.368 122.199 119.914 -0.139 0.000 2.306 301 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 301 V C 0.376 176.311 176.094 -0.265 0.000 1.404 301 V CA -0.718 61.404 62.300 -0.297 0.000 1.467 301 V CB 0.109 31.711 31.823 -0.369 0.000 1.459 301 V HN 0.580 nan 8.190 nan 0.000 0.518 302 K N 2.475 122.773 120.400 -0.169 0.000 2.161 302 K HA 0.074 4.394 4.320 -0.000 0.000 0.260 302 K C 0.749 177.265 176.600 -0.140 0.000 1.158 302 K CA 0.132 56.351 56.287 -0.115 0.000 1.172 302 K CB -0.224 32.241 32.500 -0.057 0.000 0.917 302 K HN 0.789 nan 8.250 nan 0.000 0.410 303 S N 0.000 115.615 115.700 -0.142 0.000 2.498 303 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 303 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 303 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517