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 3mma_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.601 176.600 0.002 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 5 G N 1.177 109.978 108.800 0.002 0.000 2.619 5 G HA2 -0.089 3.872 3.960 0.000 0.000 0.686 5 G HA3 -0.089 3.872 3.960 0.000 0.000 0.686 5 G C -0.643 174.262 174.900 0.009 0.000 1.256 5 G CA -0.349 44.755 45.100 0.007 0.000 0.826 5 G HN 0.498 nan 8.290 nan 0.000 0.619 6 V N 1.505 121.429 119.914 0.017 0.000 2.599 6 V HA 0.175 4.295 4.120 0.000 0.000 0.300 6 V C 1.255 177.374 176.094 0.041 0.000 1.034 6 V CA 0.348 62.663 62.300 0.024 0.000 1.115 6 V CB 0.785 32.630 31.823 0.037 0.000 0.934 6 V HN 0.666 nan 8.190 nan 0.000 0.485 7 K N 3.610 124.024 120.400 0.024 0.000 2.350 7 K HA 0.440 4.761 4.320 0.000 0.000 0.279 7 K C 0.341 177.082 176.600 0.234 0.000 1.027 7 K CA -0.008 56.307 56.287 0.046 0.000 0.969 7 K CB 0.785 33.202 32.500 -0.138 0.000 0.954 7 K HN 0.987 nan 8.250 nan 0.000 0.474 8 T N -1.496 113.243 114.554 0.308 0.000 2.843 8 T HA 0.224 4.574 4.350 0.000 0.000 0.302 8 T C -0.676 174.187 174.700 0.272 0.000 1.232 8 T CA -0.910 61.375 62.100 0.308 0.000 1.009 8 T CB 1.431 70.378 68.868 0.131 0.000 1.254 8 T HN 0.729 nan 8.240 nan 0.000 0.504 9 D N 0.126 120.552 120.400 0.044 0.000 2.907 9 D HA -0.147 4.493 4.640 0.000 0.000 0.226 9 D C 0.268 176.591 176.300 0.039 0.000 1.141 9 D CA 1.215 55.209 54.000 -0.011 0.000 0.779 9 D CB -1.546 39.276 40.800 0.037 0.000 1.095 9 D HN 0.688 nan 8.370 nan 0.000 0.430 10 F N -1.038 118.923 119.950 0.019 0.000 2.720 10 F HA 0.446 4.973 4.527 0.000 0.000 0.301 10 F C 1.415 177.234 175.800 0.032 0.000 1.103 10 F CA 0.480 58.492 58.000 0.021 0.000 1.291 10 F CB 0.258 39.270 39.000 0.019 0.000 1.086 10 F HN 0.187 nan 8.300 nan 0.000 0.592 11 G N 1.763 110.312 108.800 -0.417 0.000 2.741 11 G HA2 -0.130 3.830 3.960 0.000 0.000 0.222 11 G HA3 -0.130 3.830 3.960 0.000 0.000 0.222 11 G C -2.671 172.177 174.900 -0.087 0.000 1.364 11 G CA -0.675 44.304 45.100 -0.201 0.000 0.866 11 G HN 0.376 nan 8.290 nan 0.000 0.555 12 P HA 0.462 nan 4.420 nan 0.000 0.278 12 P C -2.346 175.061 177.300 0.178 0.000 1.258 12 P CA -1.064 62.091 63.100 0.092 0.000 0.811 12 P CB 0.038 31.789 31.700 0.085 0.000 1.063 13 P HA 0.024 nan 4.420 nan 0.000 0.268 13 P C -0.550 176.898 177.300 0.245 0.000 1.205 13 P CA -0.001 63.221 63.100 0.205 0.000 0.771 13 P CB 0.040 31.839 31.700 0.165 0.000 0.858 14 Y N 4.035 124.388 120.300 0.088 0.000 2.677 14 Y HA -0.011 4.539 4.550 0.000 0.000 0.335 14 Y C 1.462 177.354 175.900 -0.013 0.000 1.162 14 Y CA -0.686 57.438 58.100 0.040 0.000 1.483 14 Y CB -0.286 38.140 38.460 -0.057 0.000 1.209 14 Y HN 0.384 nan 8.280 nan 0.000 0.528 15 F N 3.488 123.285 119.950 -0.255 0.000 2.192 15 F HA -0.183 4.344 4.527 0.000 0.000 0.301 15 F C 1.965 177.580 175.800 -0.309 0.000 1.079 15 F CA 1.647 59.526 58.000 -0.202 0.000 1.303 15 F CB -0.520 38.404 39.000 -0.127 0.000 1.024 15 F HN 0.456 nan 8.300 nan 0.000 0.494 16 R N 0.512 119.937 120.500 -1.792 0.000 2.148 16 R HA -0.112 4.228 4.340 0.000 0.000 0.227 16 R C 1.016 177.030 176.300 -0.476 0.000 1.103 16 R CA 1.323 56.702 56.100 -1.202 0.000 0.983 16 R CB -0.412 29.031 30.300 -1.429 0.000 0.874 16 R HN 0.324 nan 8.270 nan 0.000 0.451 17 D N -0.082 120.128 120.400 -0.318 0.000 2.349 17 D HA -0.019 4.621 4.640 0.000 0.000 0.224 17 D C 0.782 177.104 176.300 0.037 0.000 1.029 17 D CA 0.656 54.615 54.000 -0.067 0.000 0.879 17 D CB 0.417 41.232 40.800 0.025 0.000 0.906 17 D HN 0.286 nan 8.370 nan 0.000 0.528 18 L N 0.183 121.432 121.223 0.043 0.000 3.122 18 L HA 0.270 4.610 4.340 0.000 0.000 0.274 18 L C 0.075 177.082 176.870 0.228 0.000 1.222 18 L CA -0.024 54.949 54.840 0.221 0.000 1.028 18 L CB 0.713 42.899 42.059 0.212 0.000 1.386 18 L HN -0.206 nan 8.230 nan 0.000 0.578 19 L N -0.039 121.180 121.223 -0.007 0.000 2.325 19 L HA 0.353 4.693 4.340 0.000 0.000 0.279 19 L C 0.596 177.086 176.870 -0.633 0.000 1.054 19 L CA -0.681 54.066 54.840 -0.155 0.000 0.804 19 L CB 1.029 43.057 42.059 -0.052 0.000 1.200 19 L HN 0.086 nan 8.230 nan 0.000 0.436 20 H N 4.613 123.110 119.070 -0.955 0.000 2.972 20 H HA -0.008 4.548 4.556 0.000 0.000 0.343 20 H C -1.885 173.142 175.328 -0.502 0.000 1.054 20 H CA -0.943 54.448 56.048 -1.094 0.000 1.412 20 H CB 1.489 30.967 29.762 -0.474 0.000 1.385 20 H HN 0.358 nan 8.280 nan 0.000 0.600 21 P HA -0.193 nan 4.420 nan 0.000 0.217 21 P C 1.679 178.997 177.300 0.030 0.000 1.151 21 P CA 1.120 64.128 63.100 -0.153 0.000 0.849 21 P CB 0.246 31.850 31.700 -0.159 0.000 0.787 22 V N -1.093 118.978 119.914 0.261 0.000 2.515 22 V HA -0.186 3.935 4.120 0.000 0.000 0.250 22 V C 2.285 178.426 176.094 0.078 0.000 1.058 22 V CA 1.441 63.835 62.300 0.155 0.000 1.064 22 V CB -0.940 30.987 31.823 0.172 0.000 0.675 22 V HN 0.067 nan 8.190 nan 0.000 0.461 23 I N 0.380 121.006 120.570 0.093 0.000 2.333 23 I HA -0.126 4.045 4.170 0.000 0.000 0.246 23 I C 2.653 178.853 176.117 0.139 0.000 1.106 23 I CA 1.268 62.643 61.300 0.124 0.000 1.411 23 I CB -0.508 37.457 38.000 -0.057 0.000 1.082 23 I HN 0.243 nan 8.210 nan 0.000 0.420 24 A N 0.773 123.626 122.820 0.054 0.000 1.902 24 A HA -0.272 4.048 4.320 0.000 0.000 0.217 24 A C 2.387 179.978 177.584 0.010 0.000 1.181 24 A CA 1.964 54.020 52.037 0.031 0.000 0.623 24 A CB -0.568 18.388 19.000 -0.073 0.000 0.818 24 A HN 0.348 nan 8.150 nan 0.000 0.443 25 K N -0.504 119.879 120.400 -0.027 0.000 2.063 25 K HA -0.152 4.168 4.320 0.000 0.000 0.208 25 K C 0.861 177.389 176.600 -0.121 0.000 1.048 25 K CA 1.673 57.921 56.287 -0.065 0.000 0.928 25 K CB -0.170 32.291 32.500 -0.065 0.000 0.713 25 K HN 0.472 nan 8.250 nan 0.000 0.442 26 N N -0.123 118.447 118.700 -0.217 0.000 2.230 26 N HA -0.057 4.684 4.740 0.000 0.000 0.202 26 N C -0.608 174.548 175.510 -0.590 0.000 1.119 26 N CA -0.115 52.622 53.050 -0.521 0.000 0.851 26 N CB 0.161 38.102 38.487 -0.909 0.000 0.990 26 N HN 0.152 nan 8.380 nan 0.000 0.497 27 Y N 2.056 122.191 120.300 -0.275 0.000 2.921 27 Y HA -0.124 4.427 4.550 0.000 0.000 0.366 27 Y C 1.608 177.445 175.900 -0.105 0.000 1.280 27 Y CA 1.264 59.327 58.100 -0.062 0.000 1.630 27 Y CB -0.143 38.321 38.460 0.007 0.000 1.151 27 Y HN 0.433 nan 8.280 nan 0.000 0.552 28 G N 4.304 113.032 108.800 -0.122 0.000 2.168 28 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 28 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 28 G C 0.339 175.186 174.900 -0.089 0.000 0.997 28 G CA 0.490 45.580 45.100 -0.017 0.000 0.708 28 G HN 0.646 nan 8.290 nan 0.000 0.520 29 K N -0.856 119.322 120.400 -0.370 0.000 3.239 29 K HA 0.295 4.615 4.320 0.000 0.000 0.204 29 K C -0.469 175.826 176.600 -0.509 0.000 1.126 29 K CA -0.642 55.428 56.287 -0.362 0.000 0.948 29 K CB 0.527 32.829 32.500 -0.329 0.000 0.818 29 K HN 0.351 nan 8.250 nan 0.000 0.480 30 W N 0.970 122.229 121.300 -0.068 0.000 2.376 30 W HA 0.342 5.002 4.660 0.000 0.000 0.322 30 W C 1.342 177.822 176.519 -0.064 0.000 1.160 30 W CA -0.682 56.608 57.345 -0.091 0.000 1.218 30 W CB 1.073 30.472 29.460 -0.102 0.000 1.205 30 W HN 0.029 nan 8.180 nan 0.000 0.559 31 K N 1.089 121.569 120.400 0.134 0.000 2.020 31 K HA -0.013 4.308 4.320 0.000 0.000 0.206 31 K C -0.450 176.275 176.600 0.207 0.000 1.038 31 K CA 1.153 57.508 56.287 0.115 0.000 0.947 31 K CB 0.125 32.657 32.500 0.052 0.000 0.744 31 K HN 0.559 nan 8.250 nan 0.000 0.442 32 Y N -1.619 118.743 120.300 0.102 0.000 2.713 32 Y HA 0.345 4.895 4.550 0.001 0.000 0.335 32 Y C -1.034 174.872 175.900 0.010 0.000 1.222 32 Y CA -1.560 56.559 58.100 0.032 0.000 1.061 32 Y CB 0.559 38.989 38.460 -0.051 0.000 1.314 32 Y HN 0.078 nan 8.280 nan 0.000 0.453 33 H N 0.006 119.150 119.070 0.123 0.000 2.621 33 H HA 0.743 5.299 4.556 0.001 0.000 0.360 33 H C -1.657 173.748 175.328 0.128 0.000 1.163 33 H CA -0.859 55.180 56.048 -0.015 0.000 1.194 33 H CB 2.631 32.310 29.762 -0.139 0.000 1.649 33 H HN 0.927 nan 8.280 nan 0.000 0.532 34 E N 2.078 122.267 120.200 -0.019 0.000 2.263 34 E HA 0.254 4.604 4.350 0.000 0.000 0.268 34 E C -1.001 175.615 176.600 0.026 0.000 0.884 34 E CA -1.040 55.330 56.400 -0.050 0.000 0.766 34 E CB 3.107 32.836 29.700 0.048 0.000 1.196 34 E HN 0.386 nan 8.360 nan 0.000 0.416 35 V N 4.419 124.341 119.914 0.013 0.000 2.397 35 V HA -0.015 4.106 4.120 0.000 0.000 0.262 35 V C 1.246 177.358 176.094 0.031 0.000 1.047 35 V CA 0.114 62.423 62.300 0.015 0.000 1.003 35 V CB 0.675 32.483 31.823 -0.026 0.000 1.037 35 V HN 0.648 nan 8.190 nan 0.000 0.480 36 V N 4.614 124.555 119.914 0.046 0.000 2.323 36 V HA -0.032 4.089 4.120 0.000 0.000 0.244 36 V C 0.850 176.950 176.094 0.009 0.000 1.041 36 V CA 1.970 64.298 62.300 0.046 0.000 1.025 36 V CB -0.507 31.364 31.823 0.080 0.000 0.656 36 V HN 1.071 nan 8.190 nan 0.000 0.451 37 K N -1.263 119.127 120.400 -0.018 0.000 2.617 37 K HA 0.396 4.717 4.320 0.000 0.000 0.293 37 K C -3.349 173.148 176.600 -0.171 0.000 1.034 37 K CA -1.845 54.390 56.287 -0.087 0.000 0.884 37 K CB 1.233 33.670 32.500 -0.105 0.000 1.541 37 K HN -0.208 nan 8.250 nan 0.000 0.409 38 P HA 0.015 nan 4.420 nan 0.000 0.262 38 P C 0.554 177.683 177.300 -0.285 0.000 1.182 38 P CA 1.825 64.598 63.100 -0.544 0.000 0.761 38 P CB 0.435 31.753 31.700 -0.636 0.000 0.795 39 G N 1.484 110.150 108.800 -0.224 0.000 2.217 39 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 39 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 39 G C -0.140 174.615 174.900 -0.242 0.000 0.990 39 G CA -0.001 44.931 45.100 -0.280 0.000 0.627 39 G HN 0.548 nan 8.290 nan 0.000 0.522 40 V N 1.877 121.699 119.914 -0.153 0.000 2.409 40 V HA 0.651 4.771 4.120 0.000 0.000 0.290 40 V C 0.044 176.128 176.094 -0.016 0.000 1.017 40 V CA -0.686 61.565 62.300 -0.081 0.000 0.841 40 V CB 1.638 33.421 31.823 -0.067 0.000 1.003 40 V HN 0.327 nan 8.190 nan 0.000 0.426 41 I N 4.151 124.718 120.570 -0.005 0.000 2.406 41 I HA 0.489 4.659 4.170 0.000 0.000 0.290 41 I C -0.066 176.055 176.117 0.006 0.000 0.999 41 I CA -0.688 60.606 61.300 -0.010 0.000 1.124 41 I CB 1.965 39.905 38.000 -0.100 0.000 1.289 41 I HN 0.530 nan 8.210 nan 0.000 0.441 42 K N 6.998 127.393 120.400 -0.010 0.000 2.201 42 K HA 0.497 4.817 4.320 0.000 0.000 0.278 42 K C -0.724 175.738 176.600 -0.229 0.000 1.027 42 K CA -0.510 55.643 56.287 -0.223 0.000 0.909 42 K CB 0.903 33.294 32.500 -0.181 0.000 1.062 42 K HN 0.577 nan 8.250 nan 0.000 0.465 43 R N 2.912 123.214 120.500 -0.331 0.000 2.480 43 R HA 0.370 4.710 4.340 0.000 0.000 0.306 43 R C -1.246 174.940 176.300 -0.189 0.000 0.958 43 R CA -0.926 54.993 56.100 -0.302 0.000 0.861 43 R CB 2.032 32.015 30.300 -0.529 0.000 1.171 43 R HN 0.281 nan 8.270 nan 0.000 0.445 44 V N 2.587 122.353 119.914 -0.247 0.000 2.384 44 V HA 0.501 4.622 4.120 0.000 0.000 0.287 44 V C 0.255 176.328 176.094 -0.035 0.000 1.020 44 V CA -0.828 61.316 62.300 -0.260 0.000 0.850 44 V CB 1.467 32.879 31.823 -0.686 0.000 0.987 44 V HN 0.920 nan 8.190 nan 0.000 0.436 45 A N 3.072 125.882 122.820 -0.015 0.000 2.286 45 A HA 0.499 4.819 4.320 0.000 0.000 0.286 45 A C 1.002 178.490 177.584 -0.159 0.000 1.097 45 A CA -0.325 51.593 52.037 -0.199 0.000 0.821 45 A CB 0.340 19.074 19.000 -0.443 0.000 1.076 45 A HN 0.925 nan 8.150 nan 0.000 0.490 46 E N 0.329 120.427 120.200 -0.170 0.000 2.209 46 E HA -0.187 4.163 4.350 0.000 0.000 0.196 46 E C 2.046 178.589 176.600 -0.095 0.000 0.993 46 E CA 1.724 58.063 56.400 -0.102 0.000 0.819 46 E CB -0.041 29.603 29.700 -0.094 0.000 0.745 46 E HN 0.826 nan 8.360 nan 0.000 0.477 47 S N -1.439 114.181 115.700 -0.133 0.000 2.481 47 S HA 0.042 4.512 4.470 0.000 0.000 0.231 47 S C 1.696 176.253 174.600 -0.072 0.000 0.996 47 S CA 0.700 58.840 58.200 -0.101 0.000 0.942 47 S CB 0.382 63.508 63.200 -0.123 0.000 0.768 47 S HN 0.398 nan 8.310 nan 0.000 0.520 48 G N 0.572 109.327 108.800 -0.075 0.000 2.213 48 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 48 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 48 G C -0.339 174.532 174.900 -0.047 0.000 0.992 48 G CA -0.031 45.041 45.100 -0.048 0.000 0.632 48 G HN 0.530 nan 8.290 nan 0.000 0.511 49 D N 0.508 120.870 120.400 -0.063 0.000 2.443 49 D HA 0.409 5.049 4.640 0.000 0.000 0.239 49 D C 0.282 176.561 176.300 -0.034 0.000 1.136 49 D CA 0.599 54.575 54.000 -0.039 0.000 0.879 49 D CB 1.842 42.612 40.800 -0.049 0.000 1.195 49 D HN 0.184 nan 8.370 nan 0.000 0.443 50 V N 3.906 123.803 119.914 -0.029 0.000 2.531 50 V HA 0.433 4.554 4.120 0.000 0.000 0.301 50 V C 0.161 176.186 176.094 -0.115 0.000 1.034 50 V CA -0.730 61.504 62.300 -0.110 0.000 0.865 50 V CB 1.961 33.693 31.823 -0.151 0.000 0.995 50 V HN 0.389 nan 8.190 nan 0.000 0.424 51 I N 4.103 124.571 120.570 -0.169 0.000 2.608 51 I HA 0.573 4.743 4.170 0.000 0.000 0.295 51 I C -1.475 174.480 176.117 -0.269 0.000 1.049 51 I CA -0.705 60.524 61.300 -0.119 0.000 1.063 51 I CB 2.303 40.289 38.000 -0.023 0.000 1.248 51 I HN 0.556 nan 8.210 nan 0.000 0.424 52 Y N 5.681 126.005 120.300 0.040 0.000 2.331 52 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 52 Y C -0.213 175.724 175.900 0.062 0.000 0.976 52 Y CA -0.794 57.322 58.100 0.026 0.000 1.137 52 Y CB 1.604 40.074 38.460 0.017 0.000 1.172 52 Y HN 0.096 nan 8.280 nan 0.000 0.478 53 V N 5.399 125.399 119.914 0.144 0.000 2.348 53 V HA 0.294 4.415 4.120 0.000 0.000 0.270 53 V C -0.263 175.848 176.094 0.029 0.000 1.037 53 V CA -0.801 61.568 62.300 0.116 0.000 0.872 53 V CB 0.662 32.526 31.823 0.070 0.000 1.002 53 V HN 0.513 nan 8.190 nan 0.000 0.464 54 V N 5.939 125.871 119.914 0.030 0.000 2.394 54 V HA 0.520 4.640 4.120 0.000 0.000 0.282 54 V C 0.221 176.231 176.094 -0.140 0.000 1.031 54 V CA -0.673 61.579 62.300 -0.079 0.000 0.881 54 V CB 1.493 33.300 31.823 -0.027 0.000 0.982 54 V HN 0.861 nan 8.190 nan 0.000 0.451 55 R N 3.577 123.849 120.500 -0.380 0.000 2.589 55 R HA 0.733 5.074 4.340 0.000 0.000 0.293 55 R C -1.853 174.161 176.300 -0.477 0.000 0.963 55 R CA -0.466 55.480 56.100 -0.258 0.000 0.905 55 R CB 1.370 31.576 30.300 -0.157 0.000 1.144 55 R HN 0.567 nan 8.270 nan 0.000 0.459 56 F N 0.719 120.768 119.950 0.166 0.000 2.569 56 F HA 0.390 4.918 4.527 0.001 0.000 0.312 56 F C 0.736 176.687 175.800 0.252 0.000 1.109 56 F CA -0.795 57.358 58.000 0.255 0.000 0.919 56 F CB 2.143 41.316 39.000 0.288 0.000 1.211 56 F HN 0.643 nan 8.300 nan 0.000 0.446 57 G N 0.725 109.780 108.800 0.425 0.000 2.491 57 G HA2 0.495 4.455 3.960 0.000 0.000 0.242 57 G HA3 0.495 4.455 3.960 0.000 0.000 0.242 57 G C -0.482 174.261 174.900 -0.261 0.000 1.266 57 G CA -0.041 45.043 45.100 -0.027 0.000 0.844 57 G HN 0.776 nan 8.290 nan 0.000 0.571 58 T N -1.021 113.320 114.554 -0.356 0.000 2.900 58 T HA 0.615 4.965 4.350 0.000 0.000 0.303 58 T C -2.248 172.244 174.700 -0.348 0.000 1.142 58 T CA -1.428 60.258 62.100 -0.691 0.000 1.007 58 T CB 2.760 71.407 68.868 -0.369 0.000 1.156 58 T HN 0.227 nan 8.240 nan 0.000 0.490 59 P HA 0.134 nan 4.420 nan 0.000 0.249 59 P C 0.996 178.328 177.300 0.053 0.000 1.241 59 P CA 0.037 63.090 63.100 -0.078 0.000 0.781 59 P CB -0.046 31.634 31.700 -0.033 0.000 1.088 60 R N -1.962 118.559 120.500 0.035 0.000 1.384 60 R HA -0.243 4.097 4.340 0.000 0.000 0.053 60 R C 0.275 176.595 176.300 0.033 0.000 0.951 60 R CA 1.431 57.557 56.100 0.044 0.000 1.970 60 R CB -1.967 28.329 30.300 -0.008 0.000 0.294 60 R HN 0.229 nan 8.270 nan 0.000 0.723 61 L N 2.875 124.135 121.223 0.061 0.000 2.638 61 L HA 0.270 4.610 4.340 0.000 0.000 0.273 61 L C -0.797 176.129 176.870 0.094 0.000 1.147 61 L CA 0.674 55.550 54.840 0.060 0.000 0.941 61 L CB 0.484 42.593 42.059 0.083 0.000 1.251 61 L HN 0.230 nan 8.230 nan 0.000 0.479 62 L N 4.091 125.368 121.223 0.090 0.000 2.334 62 L HA 0.473 4.813 4.340 0.000 0.000 0.276 62 L C 0.257 177.199 176.870 0.120 0.000 1.014 62 L CA 0.114 55.048 54.840 0.156 0.000 0.815 62 L CB 1.804 43.972 42.059 0.182 0.000 1.268 62 L HN 0.652 nan 8.230 nan 0.000 0.428 63 S N 2.294 118.088 115.700 0.156 0.000 2.548 63 S HA 0.221 4.691 4.470 0.000 0.000 0.277 63 S C 1.749 176.388 174.600 0.065 0.000 1.315 63 S CA -0.482 57.797 58.200 0.132 0.000 1.050 63 S CB 0.213 63.541 63.200 0.214 0.000 0.918 63 S HN 0.499 nan 8.310 nan 0.000 0.497 64 I N 2.887 123.417 120.570 -0.068 0.000 2.399 64 I HA -0.187 3.983 4.170 0.000 0.000 0.254 64 I C 1.257 177.253 176.117 -0.201 0.000 1.146 64 I CA 1.620 62.810 61.300 -0.183 0.000 1.412 64 I CB -0.654 37.144 38.000 -0.337 0.000 1.076 64 I HN 0.692 nan 8.210 nan 0.000 0.432 65 Y N 1.779 122.110 120.300 0.052 0.000 2.373 65 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 65 Y C 2.832 178.755 175.900 0.039 0.000 1.129 65 Y CA 1.502 59.626 58.100 0.040 0.000 1.226 65 Y CB -0.669 37.810 38.460 0.032 0.000 1.000 65 Y HN 0.140 nan 8.280 nan 0.000 0.549 66 T N -0.650 114.011 114.554 0.178 0.000 2.777 66 T HA -0.137 4.213 4.350 0.000 0.000 0.266 66 T C 2.088 176.857 174.700 0.115 0.000 1.040 66 T CA 1.376 63.546 62.100 0.118 0.000 1.141 66 T CB -0.569 68.401 68.868 0.170 0.000 0.868 66 T HN 0.096 nan 8.240 nan 0.000 0.444 67 V N 1.481 121.472 119.914 0.129 0.000 2.407 67 V HA -0.164 3.957 4.120 0.000 0.000 0.248 67 V C 2.605 178.763 176.094 0.105 0.000 1.055 67 V CA 1.570 63.962 62.300 0.152 0.000 1.049 67 V CB -0.571 31.325 31.823 0.121 0.000 0.662 67 V HN 0.372 nan 8.190 nan 0.000 0.455 68 R N -0.108 120.432 120.500 0.066 0.000 2.081 68 R HA -0.188 4.153 4.340 0.000 0.000 0.235 68 R C 2.347 178.687 176.300 0.066 0.000 1.131 68 R CA 1.811 57.948 56.100 0.061 0.000 0.960 68 R CB -0.303 30.035 30.300 0.064 0.000 0.856 68 R HN 0.614 nan 8.270 nan 0.000 0.436 69 E N 0.662 120.899 120.200 0.062 0.000 2.058 69 E HA -0.198 4.152 4.350 0.000 0.000 0.194 69 E C 1.997 178.615 176.600 0.030 0.000 0.997 69 E CA 1.230 57.645 56.400 0.026 0.000 0.801 69 E CB -0.152 29.538 29.700 -0.017 0.000 0.746 69 E HN 0.270 nan 8.360 nan 0.000 0.450 70 L N 0.323 121.575 121.223 0.049 0.000 2.131 70 L HA -0.220 4.120 4.340 0.000 0.000 0.210 70 L C 2.472 179.422 176.870 0.134 0.000 1.092 70 L CA 0.537 55.441 54.840 0.106 0.000 0.759 70 L CB -0.380 41.742 42.059 0.105 0.000 0.903 70 L HN 0.347 nan 8.230 nan 0.000 0.435 71 C N -0.162 119.196 119.300 0.096 0.000 2.446 71 C HA -0.141 4.319 4.460 0.000 0.000 0.277 71 C C 2.445 177.481 174.990 0.076 0.000 1.275 71 C CA 0.527 59.592 59.018 0.079 0.000 1.727 71 C CB -0.685 27.091 27.740 0.061 0.000 2.010 71 C HN 0.551 nan 8.230 nan 0.000 0.486 72 D N 1.003 121.441 120.400 0.063 0.000 2.123 72 D HA -0.095 4.545 4.640 0.000 0.000 0.196 72 D C 1.871 178.208 176.300 0.062 0.000 0.992 72 D CA 1.256 55.282 54.000 0.043 0.000 0.833 72 D CB -0.408 40.408 40.800 0.027 0.000 0.954 72 D HN 0.468 nan 8.370 nan 0.000 0.455 73 I N 1.126 121.758 120.570 0.104 0.000 2.252 73 I HA -0.227 3.943 4.170 0.000 0.000 0.245 73 I C 2.503 178.785 176.117 0.275 0.000 1.102 73 I CA 1.047 62.442 61.300 0.158 0.000 1.385 73 I CB -0.267 37.766 38.000 0.055 0.000 1.064 73 I HN -0.087 nan 8.210 nan 0.000 0.414 74 A N 0.449 123.486 122.820 0.361 0.000 1.933 74 A HA -0.236 4.085 4.320 0.000 0.000 0.218 74 A C 1.922 179.626 177.584 0.200 0.000 1.175 74 A CA 2.043 54.298 52.037 0.363 0.000 0.628 74 A CB -0.567 18.550 19.000 0.195 0.000 0.814 74 A HN 0.343 nan 8.150 nan 0.000 0.444 75 D N -0.725 119.735 120.400 0.100 0.000 2.178 75 D HA -0.108 4.532 4.640 0.000 0.000 0.202 75 D C 1.878 178.180 176.300 0.005 0.000 0.974 75 D CA 1.351 55.371 54.000 0.033 0.000 0.841 75 D CB -0.113 40.688 40.800 0.002 0.000 0.953 75 D HN 0.601 nan 8.370 nan 0.000 0.478 76 K N -1.025 119.351 120.400 -0.040 0.000 2.186 76 K HA -0.052 4.268 4.320 0.000 0.000 0.202 76 K C 1.119 177.506 176.600 -0.354 0.000 1.052 76 K CA 0.722 56.859 56.287 -0.250 0.000 0.965 76 K CB 0.237 32.499 32.500 -0.397 0.000 0.746 76 K HN 0.178 nan 8.250 nan 0.000 0.457 77 Y N -0.990 119.356 120.300 0.076 0.000 2.467 77 Y HA 0.110 4.660 4.550 0.000 0.000 0.259 77 Y C 0.983 176.991 175.900 0.180 0.000 1.084 77 Y CA -0.091 58.059 58.100 0.083 0.000 1.275 77 Y CB 1.331 39.787 38.460 -0.007 0.000 1.208 77 Y HN 0.037 nan 8.280 nan 0.000 0.511 78 S N -1.301 114.638 115.700 0.398 0.000 2.835 78 S HA 0.176 4.647 4.470 0.000 0.000 0.248 78 S C -0.506 174.401 174.600 0.512 0.000 1.070 78 S CA -0.457 58.029 58.200 0.477 0.000 1.090 78 S CB -0.283 63.224 63.200 0.511 0.000 0.978 78 S HN 0.296 nan 8.310 nan 0.000 0.510 79 D N 1.499 122.105 120.400 0.344 0.000 2.882 79 D HA -0.194 4.447 4.640 0.000 0.000 0.229 79 D C 1.058 177.406 176.300 0.080 0.000 1.167 79 D CA 1.593 55.745 54.000 0.253 0.000 0.759 79 D CB -1.654 39.336 40.800 0.317 0.000 1.088 79 D HN 1.281 nan 8.370 nan 0.000 0.425 80 G N -0.975 107.839 108.800 0.023 0.000 2.137 80 G HA2 -0.325 3.636 3.960 0.000 0.000 0.237 80 G HA3 -0.325 3.636 3.960 0.000 0.000 0.237 80 G C -0.120 174.504 174.900 -0.460 0.000 1.002 80 G CA 0.455 45.421 45.100 -0.223 0.000 0.702 80 G HN 0.479 nan 8.290 nan 0.000 0.515 81 Y N -1.736 118.724 120.300 0.266 0.000 2.524 81 Y HA 0.851 5.402 4.550 0.001 0.000 0.344 81 Y C 0.126 176.173 175.900 0.245 0.000 1.012 81 Y CA -1.402 56.905 58.100 0.344 0.000 1.068 81 Y CB 2.230 41.007 38.460 0.528 0.000 1.249 81 Y HN 0.307 nan 8.280 nan 0.000 0.468 82 L N 2.311 123.762 121.223 0.379 0.000 2.724 82 L HA 0.625 4.965 4.340 0.000 0.000 0.258 82 L C -1.437 175.462 176.870 0.048 0.000 0.967 82 L CA -0.732 53.990 54.840 -0.197 0.000 0.891 82 L CB 2.248 44.140 42.059 -0.279 0.000 1.456 82 L HN 0.862 nan 8.230 nan 0.000 0.416 83 R N 1.475 121.840 120.500 -0.226 0.000 2.799 83 R HA 0.602 4.942 4.340 0.000 0.000 0.270 83 R C -1.733 174.507 176.300 -0.100 0.000 1.010 83 R CA -0.907 55.253 56.100 0.099 0.000 0.916 83 R CB 1.323 31.809 30.300 0.309 0.000 1.228 83 R HN 0.522 nan 8.270 nan 0.000 0.469 84 W N 1.242 122.560 121.300 0.030 0.000 2.497 84 W HA 0.315 4.975 4.660 0.000 0.000 0.359 84 W C 0.284 176.830 176.519 0.045 0.000 1.131 84 W CA -0.499 56.865 57.345 0.031 0.000 1.280 84 W CB 2.333 31.811 29.460 0.031 0.000 1.319 84 W HN 0.758 nan 8.180 nan 0.000 0.626 85 T N -1.867 112.838 114.554 0.253 0.000 2.897 85 T HA 0.115 4.465 4.350 0.000 0.000 0.278 85 T C 1.149 175.953 174.700 0.173 0.000 0.981 85 T CA -0.169 62.035 62.100 0.174 0.000 0.973 85 T CB 1.351 70.300 68.868 0.134 0.000 1.092 85 T HN 0.367 nan 8.240 nan 0.000 0.543 86 S N -0.515 115.258 115.700 0.123 0.000 2.607 86 S HA 0.065 4.536 4.470 0.000 0.000 0.224 86 S C 1.271 175.923 174.600 0.087 0.000 0.969 86 S CA -0.200 58.054 58.200 0.091 0.000 0.927 86 S CB -0.460 62.779 63.200 0.067 0.000 0.772 86 S HN 0.734 nan 8.310 nan 0.000 0.533 87 R N 1.029 121.601 120.500 0.120 0.000 2.586 87 R HA 0.308 4.648 4.340 0.000 0.000 0.336 87 R C -0.402 175.984 176.300 0.142 0.000 1.060 87 R CA -0.164 56.005 56.100 0.115 0.000 1.079 87 R CB 0.043 30.420 30.300 0.128 0.000 1.317 87 R HN 0.263 nan 8.270 nan 0.000 0.568 88 N N 0.752 119.555 118.700 0.171 0.000 2.776 88 N HA -0.181 4.560 4.740 0.000 0.000 0.249 88 N C -1.015 174.664 175.510 0.281 0.000 1.111 88 N CA 0.814 54.005 53.050 0.235 0.000 0.711 88 N CB -1.688 36.873 38.487 0.124 0.000 1.065 88 N HN 0.456 nan 8.380 nan 0.000 0.556 89 N N -0.683 118.163 118.700 0.242 0.000 2.458 89 N HA 0.579 5.319 4.740 0.000 0.000 0.271 89 N C -0.390 175.152 175.510 0.054 0.000 1.210 89 N CA -0.577 52.588 53.050 0.192 0.000 0.978 89 N CB 1.939 40.554 38.487 0.214 0.000 1.206 89 N HN -0.002 nan 8.380 nan 0.000 0.536 90 V N 0.374 120.254 119.914 -0.057 0.000 2.715 90 V HA 0.392 4.512 4.120 0.000 0.000 0.310 90 V C -1.079 174.913 176.094 -0.169 0.000 1.054 90 V CA -0.308 61.716 62.300 -0.460 0.000 0.928 90 V CB 1.615 32.989 31.823 -0.748 0.000 1.007 90 V HN 0.647 nan 8.190 nan 0.000 0.437 91 E N 4.405 124.363 120.200 -0.403 0.000 2.293 91 E HA 0.528 4.878 4.350 0.000 0.000 0.270 91 E C -1.858 174.326 176.600 -0.693 0.000 0.879 91 E CA -0.386 55.845 56.400 -0.282 0.000 0.756 91 E CB 2.601 32.174 29.700 -0.212 0.000 1.208 91 E HN 0.543 nan 8.360 nan 0.000 0.428 92 F N 0.902 120.584 119.950 -0.446 0.000 2.579 92 F HA 0.520 5.047 4.527 0.000 0.000 0.324 92 F C -0.541 174.919 175.800 -0.567 0.000 1.058 92 F CA -0.891 56.783 58.000 -0.544 0.000 0.944 92 F CB 1.073 40.002 39.000 -0.118 0.000 1.245 92 F HN 0.315 nan 8.300 nan 0.000 0.477 93 F N 1.673 121.791 119.950 0.281 0.000 2.445 93 F HA 0.615 5.143 4.527 0.000 0.000 0.348 93 F C -0.618 175.267 175.800 0.142 0.000 1.125 93 F CA -1.234 56.839 58.000 0.122 0.000 0.983 93 F CB 1.109 40.096 39.000 -0.023 0.000 1.198 93 F HN -0.035 nan 8.300 nan 0.000 0.436 94 V N 2.307 122.402 119.914 0.301 0.000 2.448 94 V HA 0.329 4.449 4.120 0.000 0.000 0.295 94 V C 0.638 176.908 176.094 0.294 0.000 1.025 94 V CA -0.475 61.988 62.300 0.271 0.000 0.859 94 V CB 1.669 33.614 31.823 0.203 0.000 0.988 94 V HN 0.902 nan 8.190 nan 0.000 0.431 95 T N -0.753 113.951 114.554 0.249 0.000 3.039 95 T HA 0.041 4.391 4.350 0.000 0.000 0.250 95 T C 0.631 175.484 174.700 0.254 0.000 1.052 95 T CA 0.255 62.501 62.100 0.242 0.000 1.125 95 T CB 0.087 69.071 68.868 0.193 0.000 0.908 95 T HN 0.528 nan 8.240 nan 0.000 0.473 96 D N 2.564 123.080 120.400 0.193 0.000 2.393 96 D HA 0.137 4.778 4.640 0.000 0.000 0.232 96 D C 1.243 177.569 176.300 0.043 0.000 1.192 96 D CA -0.327 53.750 54.000 0.129 0.000 0.882 96 D CB 1.306 42.171 40.800 0.109 0.000 1.038 96 D HN 0.472 nan 8.370 nan 0.000 0.499 97 E N 1.897 122.088 120.200 -0.016 0.000 2.160 97 E HA -0.239 4.111 4.350 0.000 0.000 0.195 97 E C 1.306 177.774 176.600 -0.221 0.000 0.991 97 E CA 1.766 57.962 56.400 -0.339 0.000 0.810 97 E CB -0.372 29.125 29.700 -0.338 0.000 0.742 97 E HN 0.261 nan 8.360 nan 0.000 0.466 98 S N -0.882 114.769 115.700 -0.082 0.000 2.603 98 S HA 0.054 4.525 4.470 0.000 0.000 0.229 98 S C 1.307 175.891 174.600 -0.027 0.000 0.972 98 S CA 0.127 58.296 58.200 -0.051 0.000 0.935 98 S CB -0.006 63.187 63.200 -0.011 0.000 0.769 98 S HN 0.141 nan 8.310 nan 0.000 0.536 99 K N 0.600 120.990 120.400 -0.016 0.000 2.360 99 K HA 0.396 4.716 4.320 0.000 0.000 0.196 99 K C 1.529 178.095 176.600 -0.057 0.000 1.049 99 K CA -0.018 56.295 56.287 0.044 0.000 1.049 99 K CB -0.236 32.370 32.500 0.177 0.000 0.881 99 K HN 0.408 nan 8.250 nan 0.000 0.542 100 I N 1.943 122.438 120.570 -0.125 0.000 2.113 100 I HA -0.357 3.814 4.170 0.000 0.000 0.242 100 I C 1.505 177.513 176.117 -0.182 0.000 1.064 100 I CA 1.649 62.845 61.300 -0.173 0.000 1.320 100 I CB -0.216 37.643 38.000 -0.235 0.000 1.028 100 I HN 0.078 nan 8.210 nan 0.000 0.406 101 D N 0.457 120.770 120.400 -0.145 0.000 2.178 101 D HA -0.142 4.498 4.640 0.000 0.000 0.202 101 D C 1.749 177.966 176.300 -0.138 0.000 0.974 101 D CA 1.016 54.944 54.000 -0.121 0.000 0.841 101 D CB -0.446 40.302 40.800 -0.086 0.000 0.953 101 D HN 0.321 nan 8.370 nan 0.000 0.478 102 D N 0.443 120.759 120.400 -0.138 0.000 2.106 102 D HA -0.153 4.487 4.640 0.000 0.000 0.191 102 D C 2.112 178.136 176.300 -0.460 0.000 0.997 102 D CA 0.471 54.386 54.000 -0.142 0.000 0.834 102 D CB -0.466 40.380 40.800 0.076 0.000 0.956 102 D HN 0.149 nan 8.370 nan 0.000 0.448 103 L N 0.719 121.406 121.223 -0.892 0.000 1.970 103 L HA -0.159 4.181 4.340 0.000 0.000 0.212 103 L C 2.169 178.753 176.870 -0.477 0.000 1.071 103 L CA 1.576 55.741 54.840 -1.125 0.000 0.751 103 L CB -0.611 40.889 42.059 -0.932 0.000 0.889 103 L HN 0.049 nan 8.230 nan 0.000 0.432 104 I N 0.126 120.588 120.570 -0.179 0.000 2.194 104 I HA -0.346 3.825 4.170 0.000 0.000 0.246 104 I C 2.149 178.270 176.117 0.008 0.000 1.093 104 I CA 1.575 62.928 61.300 0.087 0.000 1.355 104 I CB -0.621 37.396 38.000 0.028 0.000 1.046 104 I HN 0.455 nan 8.210 nan 0.000 0.413 105 N N 0.372 119.025 118.700 -0.078 0.000 2.270 105 N HA -0.194 4.546 4.740 0.000 0.000 0.181 105 N C 1.801 177.261 175.510 -0.082 0.000 1.016 105 N CA 1.141 54.159 53.050 -0.054 0.000 0.870 105 N CB -0.115 38.344 38.487 -0.046 0.000 0.979 105 N HN 0.477 nan 8.380 nan 0.000 0.431 106 E N 0.706 120.818 120.200 -0.147 0.000 2.107 106 E HA -0.048 4.302 4.350 0.000 0.000 0.191 106 E C 1.815 178.297 176.600 -0.196 0.000 0.982 106 E CA 0.483 56.808 56.400 -0.126 0.000 0.809 106 E CB 0.224 29.891 29.700 -0.056 0.000 0.756 106 E HN -0.048 nan 8.360 nan 0.000 0.459 107 V N 0.813 120.525 119.914 -0.337 0.000 2.295 107 V HA -0.266 3.854 4.120 0.000 0.000 0.246 107 V C 2.403 178.345 176.094 -0.254 0.000 1.049 107 V CA 2.030 64.048 62.300 -0.469 0.000 1.024 107 V CB -0.632 30.564 31.823 -1.046 0.000 0.648 107 V HN 0.270 nan 8.190 nan 0.000 0.447 108 Q N -0.166 119.575 119.800 -0.099 0.000 2.077 108 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 108 Q C 2.357 178.346 176.000 -0.017 0.000 0.989 108 Q CA 2.320 58.135 55.803 0.021 0.000 0.853 108 Q CB -0.311 28.468 28.738 0.069 0.000 0.907 108 Q HN 0.675 nan 8.270 nan 0.000 0.418 109 E N -0.438 119.734 120.200 -0.047 0.000 2.072 109 E HA -0.141 4.209 4.350 0.000 0.000 0.190 109 E C 1.892 178.455 176.600 -0.062 0.000 0.982 109 E CA 0.756 57.132 56.400 -0.040 0.000 0.803 109 E CB 0.144 29.823 29.700 -0.034 0.000 0.755 109 E HN 0.262 nan 8.360 nan 0.000 0.453 110 R N -0.197 120.241 120.500 -0.103 0.000 2.100 110 R HA -0.047 4.293 4.340 0.000 0.000 0.220 110 R C 2.326 178.529 176.300 -0.163 0.000 1.091 110 R CA 1.353 57.385 56.100 -0.113 0.000 0.986 110 R CB 0.241 30.473 30.300 -0.113 0.000 0.888 110 R HN 0.184 nan 8.270 nan 0.000 0.444 111 V N -4.606 115.147 119.914 -0.270 0.000 3.604 111 V HA 0.464 4.584 4.120 0.000 0.000 0.277 111 V C 0.940 176.858 176.094 -0.295 0.000 1.399 111 V CA 0.375 62.408 62.300 -0.446 0.000 1.034 111 V CB 0.637 31.895 31.823 -0.942 0.000 0.824 111 V HN 0.365 nan 8.190 nan 0.000 0.439 112 G N 0.788 109.532 108.800 -0.093 0.000 2.176 112 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 112 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 112 G C -0.450 174.682 174.900 0.387 0.000 1.024 112 G CA 0.336 45.509 45.100 0.122 0.000 0.755 112 G HN 0.440 nan 8.290 nan 0.000 0.507 113 F N 1.208 121.196 119.950 0.064 0.000 2.420 113 F HA 0.531 5.058 4.527 0.000 0.000 0.342 113 F C -1.590 174.361 175.800 0.251 0.000 1.113 113 F CA -3.639 54.437 58.000 0.125 0.000 1.059 113 F CB 1.723 40.784 39.000 0.102 0.000 1.128 113 F HN -0.067 nan 8.300 nan 0.000 0.475 114 P HA 0.151 nan 4.420 nan 0.000 0.292 114 P C -0.534 177.066 177.300 0.499 0.000 1.283 114 P CA -0.441 62.910 63.100 0.420 0.000 0.835 114 P CB 1.679 33.549 31.700 0.283 0.000 1.017 115 C N 3.222 122.711 119.300 0.314 0.000 2.632 115 C HA 0.695 5.156 4.460 0.000 0.000 0.415 115 C C 1.076 176.018 174.990 -0.081 0.000 1.332 115 C CA 1.842 60.755 59.018 -0.175 0.000 1.874 115 C CB -1.694 25.835 27.740 -0.351 0.000 2.596 115 C HN 0.908 nan 8.230 nan 0.000 0.590 116 G N 2.617 111.286 108.800 -0.219 0.000 2.439 116 G HA2 0.461 4.421 3.960 0.000 0.000 0.186 116 G HA3 0.461 4.421 3.960 0.000 0.000 0.186 116 G C 0.442 174.923 174.900 -0.698 0.000 1.260 116 G CA 0.484 45.326 45.100 -0.431 0.000 1.020 116 G HN 2.150 nan 8.290 nan 0.000 0.470 117 G N -0.922 107.053 108.800 -1.375 0.000 2.179 117 G HA2 0.171 4.131 3.960 0.000 0.000 0.257 117 G HA3 0.171 4.131 3.960 0.000 0.000 0.257 117 G C 0.672 175.487 174.900 -0.142 0.000 1.010 117 G CA 1.882 46.448 45.100 -0.889 0.000 0.736 117 G HN 2.319 nan 8.290 nan 0.000 0.513 118 T N -2.687 111.825 114.554 -0.070 0.000 2.922 118 T HA 0.803 5.153 4.350 0.000 0.000 0.281 118 T C -0.111 174.722 174.700 0.221 0.000 1.005 118 T CA -0.241 61.855 62.100 -0.007 0.000 0.982 118 T CB 2.145 70.968 68.868 -0.075 0.000 1.158 118 T HN 1.515 nan 8.240 nan 0.000 0.566 119 W N -0.653 120.486 121.300 -0.269 0.000 3.075 119 W HA 0.715 5.375 4.660 0.000 0.000 0.334 119 W C -2.126 173.998 176.519 -0.659 0.000 1.243 119 W CA -0.911 56.061 57.345 -0.622 0.000 1.170 119 W CB 1.030 30.305 29.460 -0.307 0.000 1.452 119 W HN 0.656 nan 8.180 nan 0.000 0.572 120 D N 0.593 120.573 120.400 -0.701 0.000 2.421 120 D HA 0.449 5.089 4.640 0.000 0.000 0.254 120 D C 0.771 176.829 176.300 -0.404 0.000 1.238 120 D CA -0.082 53.645 54.000 -0.456 0.000 0.919 120 D CB 1.728 42.331 40.800 -0.329 0.000 1.152 120 D HN 0.652 nan 8.370 nan 0.000 0.552 121 A N 2.709 125.431 122.820 -0.163 0.000 1.940 121 A HA -0.109 4.211 4.320 0.000 0.000 0.219 121 A C 2.039 179.710 177.584 0.145 0.000 1.176 121 A CA 1.594 53.688 52.037 0.095 0.000 0.631 121 A CB -0.466 18.658 19.000 0.206 0.000 0.814 121 A HN 0.473 nan 8.150 nan 0.000 0.446 122 V N 0.206 120.142 119.914 0.037 0.000 2.233 122 V HA -0.249 3.871 4.120 0.000 0.000 0.247 122 V C 2.525 178.642 176.094 0.038 0.000 1.050 122 V CA 2.459 64.773 62.300 0.024 0.000 1.010 122 V CB -0.619 31.177 31.823 -0.045 0.000 0.637 122 V HN 0.561 nan 8.190 nan 0.000 0.444 123 K N 0.629 121.021 120.400 -0.014 0.000 2.432 123 K HA 0.122 4.442 4.320 0.000 0.000 0.196 123 K C 1.221 177.812 176.600 -0.016 0.000 1.038 123 K CA 0.812 57.090 56.287 -0.015 0.000 0.986 123 K CB -0.403 32.078 32.500 -0.032 0.000 0.782 123 K HN 0.616 nan 8.250 nan 0.000 0.485 124 G N 1.058 109.855 108.800 -0.006 0.000 2.225 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 124 G C -0.810 174.084 174.900 -0.009 0.000 1.060 124 G CA 0.435 45.528 45.100 -0.012 0.000 0.833 124 G HN 0.420 nan 8.290 nan 0.000 0.498 125 E N -0.957 119.132 120.200 -0.185 0.000 2.234 125 E HA 0.630 4.981 4.350 0.000 0.000 0.266 125 E C -1.131 175.308 176.600 -0.267 0.000 0.877 125 E CA -0.822 55.541 56.400 -0.063 0.000 0.758 125 E CB 1.555 31.257 29.700 0.003 0.000 1.170 125 E HN 0.275 nan 8.360 nan 0.000 0.415 126 Y N 0.093 120.409 120.300 0.027 0.000 2.391 126 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 126 Y C 0.627 176.625 175.900 0.162 0.000 0.965 126 Y CA -0.877 57.264 58.100 0.068 0.000 1.067 126 Y CB 2.239 40.737 38.460 0.063 0.000 1.199 126 Y HN 0.609 nan 8.280 nan 0.000 0.450 127 G N 1.975 110.991 108.800 0.358 0.000 2.476 127 G HA2 0.430 4.390 3.960 0.000 0.000 0.286 127 G HA3 0.430 4.390 3.960 0.000 0.000 0.286 127 G C -1.322 173.706 174.900 0.214 0.000 1.177 127 G CA -0.574 44.711 45.100 0.308 0.000 0.870 127 G HN 0.520 nan 8.290 nan 0.000 0.528 128 L N 1.543 122.872 121.223 0.178 0.000 2.313 128 L HA 0.436 4.776 4.340 0.000 0.000 0.282 128 L C 0.894 177.850 176.870 0.143 0.000 1.092 128 L CA 0.122 55.043 54.840 0.134 0.000 0.831 128 L CB 0.905 43.073 42.059 0.181 0.000 1.159 128 L HN 0.484 nan 8.230 nan 0.000 0.442 129 S N 3.560 119.334 115.700 0.123 0.000 2.607 129 S HA 0.330 4.800 4.470 0.000 0.000 0.272 129 S C 0.269 175.078 174.600 0.348 0.000 1.166 129 S CA -0.666 57.670 58.200 0.227 0.000 1.021 129 S CB 0.507 63.825 63.200 0.198 0.000 1.113 129 S HN 0.816 nan 8.310 nan 0.000 0.531 130 N N 0.841 119.759 118.700 0.364 0.000 2.415 130 N HA 0.157 4.897 4.740 0.000 0.000 0.248 130 N C -0.757 174.834 175.510 0.135 0.000 1.271 130 N CA 0.255 53.445 53.050 0.232 0.000 0.913 130 N CB 0.050 38.658 38.487 0.202 0.000 1.129 130 N HN 0.471 nan 8.380 nan 0.000 0.444 131 I N 2.594 123.219 120.570 0.092 0.000 2.312 131 I HA 0.045 4.215 4.170 0.000 0.000 0.291 131 I C 0.390 176.609 176.117 0.170 0.000 1.031 131 I CA -0.899 60.443 61.300 0.070 0.000 1.293 131 I CB 0.831 38.824 38.000 -0.012 0.000 1.403 131 I HN 0.231 nan 8.210 nan 0.000 0.484 132 V N 5.687 125.663 119.914 0.105 0.000 2.585 132 V HA 0.257 4.377 4.120 0.000 0.000 0.296 132 V C 0.010 176.181 176.094 0.127 0.000 1.035 132 V CA 0.232 62.583 62.300 0.084 0.000 1.084 132 V CB 0.049 31.881 31.823 0.015 0.000 0.953 132 V HN 0.882 nan 8.190 nan 0.000 0.483 133 H N 2.094 121.139 119.070 -0.042 0.000 2.948 133 H HA 0.720 5.276 4.556 0.000 0.000 0.315 133 H C -0.393 174.908 175.328 -0.046 0.000 1.360 133 H CA -0.136 55.876 56.048 -0.061 0.000 1.125 133 H CB 1.274 30.983 29.762 -0.089 0.000 1.844 133 H HN 0.683 nan 8.280 nan 0.000 0.529 134 T N -1.601 112.948 114.554 -0.008 0.000 2.548 134 T HA 0.172 4.523 4.350 0.000 0.000 0.214 134 T C 0.976 175.685 174.700 0.015 0.000 0.873 134 T CA -0.574 61.494 62.100 -0.054 0.000 1.180 134 T CB 0.602 69.457 68.868 -0.021 0.000 1.960 134 T HN 0.441 nan 8.240 nan 0.000 0.505 135 Q N 0.428 120.253 119.800 0.043 0.000 2.204 135 Q HA 0.255 4.595 4.340 0.000 0.000 0.198 135 Q C 1.621 177.681 176.000 0.100 0.000 0.946 135 Q CA 1.255 57.114 55.803 0.094 0.000 0.859 135 Q CB -0.836 27.992 28.738 0.149 0.000 0.946 135 Q HN 1.008 nan 8.270 nan 0.000 0.474 136 G N 0.759 109.587 108.800 0.047 0.000 2.596 136 G HA2 -0.294 3.666 3.960 0.000 0.000 0.295 136 G HA3 -0.294 3.666 3.960 0.000 0.000 0.295 136 G C 0.286 175.276 174.900 0.149 0.000 1.240 136 G CA 0.286 45.362 45.100 -0.040 0.000 0.985 136 G HN 0.394 nan 8.290 nan 0.000 0.555 137 W N 0.381 121.765 121.300 0.140 0.000 3.047 137 W HA 0.345 5.005 4.660 0.001 0.000 0.250 137 W C 2.550 179.149 176.519 0.134 0.000 1.314 137 W CA 0.232 57.663 57.345 0.143 0.000 1.540 137 W CB -0.926 28.627 29.460 0.154 0.000 1.127 137 W HN 0.385 nan 8.180 nan 0.000 0.679 138 I N -0.685 120.084 120.570 0.332 0.000 2.361 138 I HA -0.271 3.900 4.170 0.000 0.000 0.251 138 I C 2.099 178.401 176.117 0.309 0.000 1.133 138 I CA 1.654 63.117 61.300 0.272 0.000 1.413 138 I CB -0.241 37.885 38.000 0.210 0.000 1.073 138 I HN 0.109 nan 8.210 nan 0.000 0.424 139 H N -2.235 116.936 119.070 0.169 0.000 3.881 139 H HA 0.159 4.715 4.556 0.000 0.000 0.266 139 H C -0.234 175.200 175.328 0.176 0.000 1.153 139 H CA -0.225 55.909 56.048 0.143 0.000 1.181 139 H CB 0.937 30.761 29.762 0.102 0.000 1.555 139 H HN 0.215 nan 8.280 nan 0.000 0.800 140 C N 2.798 122.235 119.300 0.230 0.000 2.376 140 C HA 0.259 4.720 4.460 0.000 0.000 0.335 140 C C 1.837 177.009 174.990 0.304 0.000 1.229 140 C CA -0.382 58.790 59.018 0.257 0.000 1.867 140 C CB 0.492 28.368 27.740 0.227 0.000 2.319 140 C HN 0.652 nan 8.230 nan 0.000 0.515 141 H N 1.932 121.101 119.070 0.164 0.000 2.563 141 H HA 0.064 4.620 4.556 0.000 0.000 0.264 141 H C 1.139 176.732 175.328 0.441 0.000 0.957 141 H CA 1.225 57.398 56.048 0.209 0.000 1.173 141 H CB -0.566 29.269 29.762 0.121 0.000 1.420 141 H HN 0.681 nan 8.280 nan 0.000 0.551 142 T N -1.370 113.211 114.554 0.045 0.000 3.174 142 T HA 0.283 4.634 4.350 0.000 0.000 0.269 142 T C -2.329 172.589 174.700 0.364 0.000 1.017 142 T CA -1.219 61.070 62.100 0.315 0.000 0.899 142 T CB 0.127 69.012 68.868 0.029 0.000 1.077 142 T HN 0.191 nan 8.240 nan 0.000 0.552 143 P HA 0.424 nan 4.420 nan 0.000 0.275 143 P C 0.648 178.146 177.300 0.329 0.000 1.228 143 P CA -0.183 63.084 63.100 0.278 0.000 0.786 143 P CB 1.520 33.369 31.700 0.249 0.000 0.927 144 A N 4.028 126.873 122.820 0.042 0.000 1.984 144 A HA 0.166 4.486 4.320 0.000 0.000 0.214 144 A C 1.335 179.000 177.584 0.134 0.000 1.173 144 A CA 0.690 52.729 52.037 0.004 0.000 0.673 144 A CB -0.516 18.268 19.000 -0.360 0.000 0.830 144 A HN 0.694 nan 8.150 nan 0.000 0.453 145 I N -3.704 116.825 120.570 -0.067 0.000 3.067 145 I HA 0.626 4.796 4.170 0.000 0.000 0.312 145 I C -1.117 174.542 176.117 -0.763 0.000 1.073 145 I CA -1.038 60.093 61.300 -0.280 0.000 1.016 145 I CB 1.480 39.320 38.000 -0.265 0.000 1.227 145 I HN -0.073 nan 8.210 nan 0.000 0.456 146 D N 1.295 120.973 120.400 -1.204 0.000 2.339 146 D HA 0.547 5.187 4.640 0.000 0.000 0.245 146 D C 0.508 176.405 176.300 -0.672 0.000 1.115 146 D CA 0.259 53.592 54.000 -1.112 0.000 0.917 146 D CB 2.051 42.257 40.800 -0.990 0.000 1.192 146 D HN 0.699 nan 8.370 nan 0.000 0.428 147 A N 1.571 124.155 122.820 -0.394 0.000 1.881 147 A HA 0.008 4.329 4.320 0.000 0.000 0.210 147 A C 2.092 179.484 177.584 -0.320 0.000 1.239 147 A CA 0.623 52.500 52.037 -0.266 0.000 0.629 147 A CB -0.531 18.462 19.000 -0.012 0.000 0.906 147 A HN 0.519 nan 8.150 nan 0.000 0.460 148 S N 0.095 115.690 115.700 -0.176 0.000 2.399 148 S HA -0.050 4.420 4.470 0.000 0.000 0.231 148 S C 1.963 176.443 174.600 -0.200 0.000 1.022 148 S CA 1.141 59.239 58.200 -0.169 0.000 0.983 148 S CB -0.463 62.743 63.200 0.010 0.000 0.803 148 S HN 0.736 nan 8.310 nan 0.000 0.480 149 G N 1.549 110.221 108.800 -0.213 0.000 2.404 149 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 149 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 149 G C 1.328 175.999 174.900 -0.382 0.000 1.174 149 G CA 0.531 45.549 45.100 -0.136 0.000 0.780 149 G HN 0.484 nan 8.290 nan 0.000 0.537 150 I N 0.366 120.451 120.570 -0.809 0.000 2.202 150 I HA -0.132 4.039 4.170 0.000 0.000 0.242 150 I C 2.790 178.685 176.117 -0.371 0.000 1.091 150 I CA 0.395 61.266 61.300 -0.715 0.000 1.368 150 I CB -0.307 37.149 38.000 -0.906 0.000 1.058 150 I HN 0.009 nan 8.210 nan 0.000 0.410 151 V N 1.261 120.941 119.914 -0.390 0.000 2.255 151 V HA -0.331 3.790 4.120 0.000 0.000 0.247 151 V C 2.573 178.542 176.094 -0.208 0.000 1.051 151 V CA 2.172 64.274 62.300 -0.330 0.000 1.018 151 V CB -0.755 30.716 31.823 -0.587 0.000 0.641 151 V HN 0.381 nan 8.190 nan 0.000 0.445 152 K N 1.365 121.655 120.400 -0.182 0.000 2.044 152 K HA -0.176 4.144 4.320 0.000 0.000 0.210 152 K C 2.036 178.621 176.600 -0.025 0.000 1.049 152 K CA 2.203 58.445 56.287 -0.076 0.000 0.927 152 K CB -0.976 31.505 32.500 -0.031 0.000 0.713 152 K HN 0.392 nan 8.250 nan 0.000 0.443 153 A N -0.032 122.781 122.820 -0.011 0.000 1.933 153 A HA -0.068 4.252 4.320 0.000 0.000 0.218 153 A C 2.371 179.971 177.584 0.026 0.000 1.175 153 A CA 1.778 53.843 52.037 0.045 0.000 0.628 153 A CB -0.635 18.442 19.000 0.129 0.000 0.814 153 A HN 0.143 nan 8.150 nan 0.000 0.444 154 V N -0.300 119.604 119.914 -0.017 0.000 2.358 154 V HA -0.230 3.890 4.120 0.000 0.000 0.246 154 V C 2.601 178.719 176.094 0.040 0.000 1.047 154 V CA 1.845 64.145 62.300 0.000 0.000 1.035 154 V CB -0.615 31.182 31.823 -0.042 0.000 0.658 154 V HN 0.473 nan 8.190 nan 0.000 0.452 155 M N -0.411 119.202 119.600 0.022 0.000 2.229 155 M HA -0.097 4.383 4.480 0.000 0.000 0.264 155 M C 1.880 178.266 176.300 0.143 0.000 1.063 155 M CA 1.270 56.612 55.300 0.070 0.000 1.114 155 M CB -1.358 31.245 32.600 0.005 0.000 1.387 155 M HN 0.325 nan 8.290 nan 0.000 0.420 156 D N 0.457 120.912 120.400 0.091 0.000 2.104 156 D HA -0.156 4.484 4.640 0.000 0.000 0.194 156 D C 2.009 178.373 176.300 0.107 0.000 0.994 156 D CA 1.108 55.154 54.000 0.077 0.000 0.830 156 D CB -0.042 40.776 40.800 0.029 0.000 0.959 156 D HN 0.297 nan 8.370 nan 0.000 0.452 157 E N -0.165 120.098 120.200 0.104 0.000 2.152 157 E HA 0.005 4.356 4.350 0.000 0.000 0.192 157 E C 1.830 178.539 176.600 0.182 0.000 0.983 157 E CA 0.296 56.764 56.400 0.114 0.000 0.818 157 E CB 0.167 29.921 29.700 0.090 0.000 0.758 157 E HN 0.355 nan 8.360 nan 0.000 0.467 158 L N -0.068 121.292 121.223 0.229 0.000 2.728 158 L HA 0.112 4.452 4.340 0.000 0.000 0.238 158 L C 1.738 178.831 176.870 0.372 0.000 1.143 158 L CA -0.237 54.817 54.840 0.356 0.000 0.937 158 L CB -0.133 42.094 42.059 0.279 0.000 1.225 158 L HN 0.043 nan 8.230 nan 0.000 0.507 159 Y N 2.342 122.731 120.300 0.149 0.000 2.151 159 Y HA -0.366 4.184 4.550 0.001 0.000 0.284 159 Y C 2.526 178.502 175.900 0.127 0.000 1.166 159 Y CA 2.411 60.589 58.100 0.130 0.000 1.163 159 Y CB 0.076 38.575 38.460 0.064 0.000 0.974 159 Y HN 0.447 nan 8.280 nan 0.000 0.511 160 E N -1.434 118.859 120.200 0.155 0.000 2.209 160 E HA -0.294 4.057 4.350 0.000 0.000 0.196 160 E C 1.461 177.965 176.600 -0.160 0.000 0.993 160 E CA 1.808 58.170 56.400 -0.063 0.000 0.819 160 E CB -0.957 28.612 29.700 -0.217 0.000 0.745 160 E HN 0.704 nan 8.360 nan 0.000 0.477 161 Y N -0.942 119.404 120.300 0.077 0.000 2.519 161 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 161 Y C 1.761 177.698 175.900 0.061 0.000 1.128 161 Y CA 0.397 58.541 58.100 0.074 0.000 1.282 161 Y CB -0.003 38.518 38.460 0.102 0.000 1.027 161 Y HN 0.090 nan 8.280 nan 0.000 0.551 162 F N 0.717 120.677 119.950 0.016 0.000 2.293 162 F HA -0.116 4.411 4.527 0.001 0.000 0.297 162 F C 2.283 178.011 175.800 -0.121 0.000 1.089 162 F CA 1.580 59.542 58.000 -0.063 0.000 1.377 162 F CB -0.118 38.771 39.000 -0.185 0.000 1.051 162 F HN -0.010 nan 8.300 nan 0.000 0.511 163 T N -3.073 111.418 114.554 -0.106 0.000 3.060 163 T HA 0.145 4.496 4.350 0.000 0.000 0.249 163 T C 0.104 174.695 174.700 -0.182 0.000 1.079 163 T CA -0.056 61.958 62.100 -0.144 0.000 1.013 163 T CB 0.057 68.852 68.868 -0.122 0.000 0.975 163 T HN 0.081 nan 8.240 nan 0.000 0.518 164 D N 0.111 120.425 120.400 -0.144 0.000 2.552 164 D HA 0.288 4.928 4.640 0.000 0.000 0.239 164 D C -1.319 174.967 176.300 -0.024 0.000 1.139 164 D CA -0.838 53.066 54.000 -0.160 0.000 0.914 164 D CB 1.551 42.290 40.800 -0.102 0.000 1.461 164 D HN 0.303 nan 8.370 nan 0.000 0.462 165 H N 1.343 120.409 119.070 -0.008 0.000 2.652 165 H HA 0.266 4.823 4.556 0.000 0.000 0.233 165 H C 0.411 175.779 175.328 0.066 0.000 1.762 165 H CA -0.096 55.973 56.048 0.036 0.000 1.285 165 H CB 0.669 30.428 29.762 -0.005 0.000 1.668 165 H HN 0.006 nan 8.280 nan 0.000 0.550 166 K N 1.116 121.654 120.400 0.230 0.000 2.367 166 K HA 0.173 4.493 4.320 0.000 0.000 0.194 166 K C 0.006 176.715 176.600 0.182 0.000 1.027 166 K CA 0.185 56.580 56.287 0.180 0.000 1.075 166 K CB 0.909 33.499 32.500 0.150 0.000 0.845 166 K HN 0.360 nan 8.250 nan 0.000 0.529 167 L N 1.673 123.016 121.223 0.202 0.000 2.334 167 L HA 0.254 4.595 4.340 0.000 0.000 0.272 167 L C -1.683 175.211 176.870 0.041 0.000 1.020 167 L CA -2.056 52.823 54.840 0.064 0.000 0.812 167 L CB 1.445 43.582 42.059 0.130 0.000 1.264 167 L HN -0.166 nan 8.230 nan 0.000 0.439 168 P HA 0.095 nan 4.420 nan 0.000 0.240 168 P C -0.170 177.040 177.300 -0.150 0.000 1.190 168 P CA 0.520 63.525 63.100 -0.159 0.000 0.781 168 P CB 0.803 32.297 31.700 -0.344 0.000 0.931 169 A N -0.809 121.860 122.820 -0.251 0.000 2.568 169 A HA 0.650 4.971 4.320 0.000 0.000 0.291 169 A C -0.794 176.349 177.584 -0.735 0.000 1.159 169 A CA -0.877 50.737 52.037 -0.705 0.000 0.679 169 A CB 0.466 19.377 19.000 -0.148 0.000 1.285 169 A HN 0.019 nan 8.150 nan 0.000 0.428 170 M N 0.677 119.733 119.600 -0.907 0.000 2.219 170 M HA 0.429 4.910 4.480 0.000 0.000 0.353 170 M C -0.856 175.219 176.300 -0.374 0.000 1.304 170 M CA 0.200 55.177 55.300 -0.539 0.000 1.115 170 M CB 0.087 32.370 32.600 -0.528 0.000 1.664 170 M HN 0.746 nan 8.290 nan 0.000 0.459 171 C N 6.952 126.064 119.300 -0.313 0.000 2.344 171 C HA 0.629 5.089 4.460 0.000 0.000 0.326 171 C C -0.739 174.075 174.990 -0.292 0.000 1.201 171 C CA -0.789 57.983 59.018 -0.411 0.000 1.410 171 C CB 0.643 28.102 27.740 -0.468 0.000 2.070 171 C HN 0.896 nan 8.230 nan 0.000 0.445 172 R N 5.547 125.873 120.500 -0.290 0.000 2.294 172 R HA 0.615 4.955 4.340 0.000 0.000 0.319 172 R C -0.728 175.470 176.300 -0.170 0.000 0.984 172 R CA -0.415 55.562 56.100 -0.204 0.000 0.861 172 R CB 0.946 31.129 30.300 -0.195 0.000 1.104 172 R HN 0.741 nan 8.270 nan 0.000 0.451 173 I N 1.446 121.949 120.570 -0.112 0.000 2.406 173 I HA 0.331 4.501 4.170 0.000 0.000 0.290 173 I C -0.142 175.940 176.117 -0.059 0.000 0.999 173 I CA -0.389 60.857 61.300 -0.089 0.000 1.124 173 I CB 1.944 39.903 38.000 -0.068 0.000 1.289 173 I HN 0.364 nan 8.210 nan 0.000 0.441 174 S N 6.566 122.229 115.700 -0.062 0.000 2.541 174 S HA 0.665 5.135 4.470 0.000 0.000 0.280 174 S C -0.916 173.656 174.600 -0.046 0.000 1.112 174 S CA -0.612 57.564 58.200 -0.040 0.000 0.925 174 S CB 2.531 65.701 63.200 -0.050 0.000 1.067 174 S HN 0.489 nan 8.310 nan 0.000 0.479 175 L N 2.362 123.569 121.223 -0.027 0.000 2.385 175 L HA 0.881 5.221 4.340 0.000 0.000 0.273 175 L C -0.917 175.932 176.870 -0.036 0.000 0.990 175 L CA -0.436 54.370 54.840 -0.056 0.000 0.821 175 L CB 1.366 43.368 42.059 -0.096 0.000 1.279 175 L HN 0.821 nan 8.230 nan 0.000 0.412 176 A N 3.153 125.938 122.820 -0.060 0.000 2.319 176 A HA 0.444 4.764 4.320 0.000 0.000 0.310 176 A C 0.533 178.067 177.584 -0.083 0.000 1.152 176 A CA -0.618 51.390 52.037 -0.049 0.000 0.783 176 A CB 0.808 19.788 19.000 -0.032 0.000 1.184 176 A HN 1.001 nan 8.150 nan 0.000 0.474 177 C N 0.570 119.823 119.300 -0.079 0.000 2.522 177 C HA 0.378 4.838 4.460 0.000 0.000 0.271 177 C C 1.144 176.084 174.990 -0.085 0.000 1.425 177 C CA -0.254 58.697 59.018 -0.111 0.000 1.751 177 C CB -2.711 24.957 27.740 -0.120 0.000 1.775 177 C HN 1.065 nan 8.230 nan 0.000 0.557 178 C N -1.852 117.409 119.300 -0.065 0.000 3.293 178 C HA 0.866 5.326 4.460 0.000 0.000 0.362 178 C C 1.564 176.514 174.990 -0.067 0.000 1.539 178 C CA -0.024 58.946 59.018 -0.079 0.000 1.201 178 C CB 0.980 28.700 27.740 -0.034 0.000 1.770 178 C HN 0.336 nan 8.230 nan 0.000 0.440 179 A N 0.732 123.513 122.820 -0.065 0.000 2.119 179 A HA 0.037 4.357 4.320 0.000 0.000 0.216 179 A C 1.440 178.982 177.584 -0.070 0.000 1.152 179 A CA 1.666 53.662 52.037 -0.068 0.000 0.708 179 A CB -1.044 17.919 19.000 -0.062 0.000 0.805 179 A HN 1.152 nan 8.150 nan 0.000 0.460 180 N N -1.206 117.467 118.700 -0.045 0.000 2.370 180 N HA 0.111 4.851 4.740 0.000 0.000 0.198 180 N C 0.409 175.890 175.510 -0.049 0.000 1.156 180 N CA 0.094 53.112 53.050 -0.052 0.000 0.839 180 N CB -0.787 37.685 38.487 -0.025 0.000 0.989 180 N HN 0.345 nan 8.380 nan 0.000 0.468 181 M N -0.076 119.500 119.600 -0.041 0.000 2.136 181 M HA -0.253 4.227 4.480 0.000 0.000 0.194 181 M C -0.677 175.630 176.300 0.013 0.000 0.337 181 M CA -0.019 55.272 55.300 -0.016 0.000 0.385 181 M CB -1.807 30.782 32.600 -0.019 0.000 1.066 181 M HN 0.323 nan 8.290 nan 0.000 0.943 182 C N 1.274 120.578 119.300 0.006 0.000 2.378 182 C HA 0.327 4.787 4.460 0.000 0.000 0.395 182 C C 1.523 176.528 174.990 0.025 0.000 1.476 182 C CA 0.642 59.670 59.018 0.016 0.000 1.541 182 C CB -1.435 26.312 27.740 0.011 0.000 2.524 182 C HN 1.012 nan 8.230 nan 0.000 0.595 183 G N 2.103 110.925 108.800 0.036 0.000 2.655 183 G HA2 0.339 4.300 3.960 0.000 0.000 0.680 183 G HA3 0.339 4.300 3.960 0.000 0.000 0.680 183 G C -0.092 174.850 174.900 0.070 0.000 1.302 183 G CA -0.152 44.968 45.100 0.033 0.000 0.872 183 G HN 1.821 nan 8.290 nan 0.000 0.540 184 A N -0.395 122.418 122.820 -0.011 0.000 2.797 184 A HA 0.603 4.923 4.320 0.000 0.000 0.287 184 A C 1.857 179.342 177.584 -0.166 0.000 1.369 184 A CA 1.064 53.014 52.037 -0.145 0.000 0.968 184 A CB -0.160 18.748 19.000 -0.152 0.000 1.069 184 A HN 1.612 nan 8.150 nan 0.000 0.571 185 V N 0.747 120.646 119.914 -0.026 0.000 2.490 185 V HA -0.242 3.878 4.120 0.000 0.000 0.250 185 V C 2.439 178.524 176.094 -0.016 0.000 1.061 185 V CA 2.071 64.362 62.300 -0.016 0.000 1.064 185 V CB -1.123 30.712 31.823 0.020 0.000 0.670 185 V HN 0.946 nan 8.190 nan 0.000 0.461 186 H N 0.678 119.717 119.070 -0.052 0.000 2.567 186 H HA 0.275 4.831 4.556 0.000 0.000 0.276 186 H C 0.839 176.140 175.328 -0.045 0.000 1.016 186 H CA 0.930 56.946 56.048 -0.054 0.000 1.186 186 H CB -0.124 29.604 29.762 -0.056 0.000 1.351 186 H HN 0.454 nan 8.280 nan 0.000 0.605 187 A N 0.649 123.294 122.820 -0.291 0.000 3.216 187 A HA 0.455 4.775 4.320 0.000 0.000 0.321 187 A C -0.430 177.052 177.584 -0.170 0.000 1.042 187 A CA -0.301 51.612 52.037 -0.206 0.000 0.838 187 A CB 0.457 19.313 19.000 -0.239 0.000 1.136 187 A HN 0.268 nan 8.150 nan 0.000 0.483 188 S N -0.211 115.407 115.700 -0.137 0.000 2.546 188 S HA 0.448 4.918 4.470 0.000 0.000 0.274 188 S C 0.132 174.641 174.600 -0.152 0.000 1.121 188 S CA -0.384 57.731 58.200 -0.143 0.000 0.887 188 S CB 1.251 64.378 63.200 -0.121 0.000 1.094 188 S HN 0.444 nan 8.310 nan 0.000 0.474 189 D N 1.932 122.211 120.400 -0.203 0.000 2.117 189 D HA 0.104 4.744 4.640 0.000 0.000 0.197 189 D C 0.114 176.287 176.300 -0.212 0.000 0.987 189 D CA 1.455 55.298 54.000 -0.261 0.000 0.829 189 D CB 0.036 40.589 40.800 -0.412 0.000 0.961 189 D HN 0.497 nan 8.370 nan 0.000 0.460 190 I N 0.071 120.535 120.570 -0.176 0.000 2.478 190 I HA 0.521 4.692 4.170 0.000 0.000 0.287 190 I C -1.063 175.000 176.117 -0.091 0.000 1.042 190 I CA -1.011 60.221 61.300 -0.115 0.000 1.067 190 I CB 2.205 40.138 38.000 -0.110 0.000 1.233 190 I HN -0.150 nan 8.210 nan 0.000 0.431 191 A N 7.436 130.216 122.820 -0.068 0.000 2.342 191 A HA 0.874 5.194 4.320 0.000 0.000 0.323 191 A C -0.799 176.749 177.584 -0.060 0.000 1.125 191 A CA -0.476 51.525 52.037 -0.062 0.000 0.785 191 A CB 1.029 19.998 19.000 -0.051 0.000 1.221 191 A HN 0.682 nan 8.150 nan 0.000 0.463 192 I N 2.534 123.060 120.570 -0.073 0.000 2.355 192 I HA 0.428 4.598 4.170 0.000 0.000 0.288 192 I C -0.892 175.169 176.117 -0.094 0.000 0.999 192 I CA -0.678 60.567 61.300 -0.092 0.000 1.163 192 I CB 1.828 39.752 38.000 -0.127 0.000 1.316 192 I HN 0.286 nan 8.210 nan 0.000 0.454 193 V N 5.273 125.136 119.914 -0.086 0.000 2.443 193 V HA 0.488 4.608 4.120 0.000 0.000 0.293 193 V C 0.650 176.689 176.094 -0.091 0.000 1.021 193 V CA -0.749 61.502 62.300 -0.081 0.000 0.848 193 V CB 1.508 33.294 31.823 -0.062 0.000 0.998 193 V HN 0.866 nan 8.190 nan 0.000 0.424 194 G N 5.070 113.802 108.800 -0.114 0.000 2.441 194 G HA2 0.574 4.535 3.960 0.000 0.000 0.243 194 G HA3 0.574 4.535 3.960 0.000 0.000 0.243 194 G C -0.421 174.385 174.900 -0.158 0.000 1.281 194 G CA -0.069 44.954 45.100 -0.128 0.000 0.854 194 G HN 0.956 nan 8.290 nan 0.000 0.560 195 I N -1.207 119.270 120.570 -0.155 0.000 2.994 195 I HA 0.552 4.722 4.170 0.000 0.000 0.306 195 I C -0.856 175.075 176.117 -0.309 0.000 1.195 195 I CA -1.362 59.819 61.300 -0.197 0.000 1.001 195 I CB 2.413 40.413 38.000 0.000 0.000 1.244 195 I HN 0.374 nan 8.210 nan 0.000 0.437 196 H N 2.639 121.721 119.070 0.019 0.000 2.544 196 H HA 0.565 5.122 4.556 0.000 0.000 0.342 196 H C -0.406 174.877 175.328 -0.074 0.000 1.185 196 H CA -0.762 55.263 56.048 -0.040 0.000 1.264 196 H CB 2.036 31.745 29.762 -0.089 0.000 1.607 196 H HN 0.572 nan 8.280 nan 0.000 0.550 197 R N 0.044 120.415 120.500 -0.214 0.000 2.549 197 R HA 0.125 4.465 4.340 0.000 0.000 0.361 197 R C -0.292 175.274 176.300 -1.222 0.000 0.969 197 R CA -0.033 55.606 56.100 -0.768 0.000 1.158 197 R CB 0.745 30.683 30.300 -0.602 0.000 1.456 197 R HN 0.602 nan 8.270 nan 0.000 0.540 198 T N -0.350 113.819 114.554 -0.640 0.000 2.861 198 T HA 0.490 4.841 4.350 0.000 0.000 0.287 198 T C -2.772 171.915 174.700 -0.021 0.000 1.003 198 T CA -2.319 59.568 62.100 -0.356 0.000 0.977 198 T CB 2.856 71.611 68.868 -0.188 0.000 0.996 198 T HN -0.201 nan 8.240 nan 0.000 0.448 199 P HA 0.387 nan 4.420 nan 0.000 0.276 199 P C -2.630 174.701 177.300 0.053 0.000 1.252 199 P CA -1.726 61.486 63.100 0.187 0.000 0.802 199 P CB -0.143 31.660 31.700 0.172 0.000 1.035 200 P HA 0.307 nan 4.420 nan 0.000 0.274 200 P C -0.421 176.892 177.300 0.021 0.000 1.237 200 P CA -0.036 63.071 63.100 0.012 0.000 0.793 200 P CB 0.700 32.419 31.700 0.033 0.000 0.977 201 I N 2.722 123.301 120.570 0.016 0.000 2.359 201 I HA 0.239 4.410 4.170 0.000 0.000 0.284 201 I C -2.173 173.962 176.117 0.030 0.000 1.018 201 I CA -2.645 58.666 61.300 0.019 0.000 1.173 201 I CB 1.283 39.289 38.000 0.009 0.000 1.326 201 I HN 0.065 nan 8.210 nan 0.000 0.462 202 P HA -0.046 nan 4.420 nan 0.000 0.263 202 P C -0.525 176.796 177.300 0.035 0.000 1.195 202 P CA 0.060 63.184 63.100 0.039 0.000 0.762 202 P CB 0.291 32.010 31.700 0.031 0.000 0.799 203 N N 3.555 122.281 118.700 0.044 0.000 2.558 203 N HA 0.026 4.766 4.740 0.000 0.000 0.233 203 N C 0.316 175.846 175.510 0.033 0.000 1.038 203 N CA -0.010 53.062 53.050 0.037 0.000 0.934 203 N CB 0.168 38.682 38.487 0.044 0.000 1.175 203 N HN 0.146 nan 8.380 nan 0.000 0.512 204 D N 2.268 122.683 120.400 0.025 0.000 2.123 204 D HA -0.220 4.420 4.640 0.000 0.000 0.196 204 D C 1.329 177.641 176.300 0.019 0.000 0.992 204 D CA 1.224 55.237 54.000 0.021 0.000 0.833 204 D CB 0.182 40.992 40.800 0.016 0.000 0.954 204 D HN 0.787 nan 8.370 nan 0.000 0.455 205 E N 0.697 120.907 120.200 0.018 0.000 2.058 205 E HA -0.198 4.153 4.350 0.000 0.000 0.194 205 E C 1.984 178.596 176.600 0.019 0.000 0.997 205 E CA 1.382 57.792 56.400 0.016 0.000 0.801 205 E CB -0.051 29.657 29.700 0.013 0.000 0.746 205 E HN 0.171 nan 8.360 nan 0.000 0.450 206 A N 0.920 123.755 122.820 0.025 0.000 1.898 206 A HA -0.133 4.187 4.320 0.000 0.000 0.216 206 A C 2.212 179.814 177.584 0.029 0.000 1.181 206 A CA 1.374 53.429 52.037 0.030 0.000 0.620 206 A CB -0.637 18.389 19.000 0.044 0.000 0.819 206 A HN 0.370 nan 8.150 nan 0.000 0.442 207 I N -0.766 119.823 120.570 0.033 0.000 2.127 207 I HA -0.321 3.849 4.170 0.000 0.000 0.241 207 I C 2.818 178.947 176.117 0.020 0.000 1.075 207 I CA 1.691 63.009 61.300 0.030 0.000 1.334 207 I CB -0.366 37.653 38.000 0.032 0.000 1.040 207 I HN 0.297 nan 8.210 nan 0.000 0.405 208 R N 0.611 121.121 120.500 0.017 0.000 2.091 208 R HA -0.195 4.145 4.340 0.000 0.000 0.238 208 R C 2.342 178.648 176.300 0.010 0.000 1.136 208 R CA 1.498 57.605 56.100 0.012 0.000 0.959 208 R CB -0.282 30.025 30.300 0.011 0.000 0.856 208 R HN 0.370 nan 8.270 nan 0.000 0.437 209 K N -0.664 119.743 120.400 0.010 0.000 2.103 209 K HA -0.070 4.250 4.320 0.000 0.000 0.204 209 K C 1.849 178.452 176.600 0.006 0.000 1.052 209 K CA 1.753 58.045 56.287 0.008 0.000 0.945 209 K CB 0.183 32.688 32.500 0.008 0.000 0.722 209 K HN 0.331 nan 8.250 nan 0.000 0.443 210 T N -3.575 110.983 114.554 0.008 0.000 2.986 210 T HA 0.188 4.538 4.350 0.000 0.000 0.264 210 T C 0.416 175.117 174.700 0.003 0.000 0.964 210 T CA -0.552 61.550 62.100 0.003 0.000 0.895 210 T CB -0.060 68.809 68.868 0.001 0.000 1.163 210 T HN -0.036 nan 8.240 nan 0.000 0.517 211 c N 2.966 121.571 118.600 0.008 0.000 2.351 211 c HA 0.638 5.209 4.570 0.000 0.000 0.326 211 c C 0.224 174.319 174.090 0.008 0.000 1.272 211 c CA -1.151 55.183 56.329 0.009 0.000 1.650 211 c CB 0.948 43.468 42.510 0.017 0.000 2.257 211 c HN 0.446 nan 8.230 nan 0.000 0.505 212 E N 2.575 122.779 120.200 0.006 0.000 2.129 212 E HA 0.177 4.527 4.350 0.000 0.000 0.283 212 E C 0.583 177.187 176.600 0.008 0.000 1.080 212 E CA 0.075 56.478 56.400 0.006 0.000 0.867 212 E CB 0.520 30.222 29.700 0.004 0.000 1.056 212 E HN 0.650 nan 8.360 nan 0.000 0.404 213 I N 6.585 127.160 120.570 0.008 0.000 2.113 213 I HA -0.206 3.964 4.170 0.000 0.000 0.238 213 I C -0.832 175.290 176.117 0.008 0.000 1.070 213 I CA 0.807 62.113 61.300 0.010 0.000 1.332 213 I CB -1.083 36.922 38.000 0.009 0.000 1.044 213 I HN 0.444 nan 8.210 nan 0.000 0.402 214 P HA -0.179 nan 4.420 nan 0.000 0.216 214 P C 1.754 179.057 177.300 0.004 0.000 1.153 214 P CA 2.031 65.134 63.100 0.004 0.000 0.858 214 P CB -0.110 31.592 31.700 0.003 0.000 0.789 215 S N -2.558 113.145 115.700 0.005 0.000 2.436 215 S HA -0.069 4.401 4.470 0.000 0.000 0.228 215 S C 1.836 176.441 174.600 0.008 0.000 1.014 215 S CA 1.423 59.626 58.200 0.006 0.000 0.950 215 S CB -1.722 61.482 63.200 0.006 0.000 0.784 215 S HN 0.082 nan 8.310 nan 0.000 0.504 216 T N 2.658 117.219 114.554 0.011 0.000 2.737 216 T HA -0.023 4.327 4.350 0.000 0.000 0.265 216 T C 1.918 176.627 174.700 0.015 0.000 1.038 216 T CA 1.432 63.542 62.100 0.016 0.000 1.144 216 T CB -0.684 68.196 68.868 0.021 0.000 0.866 216 T HN 0.267 nan 8.240 nan 0.000 0.434 217 V N 1.912 121.832 119.914 0.010 0.000 2.252 217 V HA -0.232 3.888 4.120 0.000 0.000 0.249 217 V C 2.855 178.948 176.094 -0.001 0.000 1.056 217 V CA 1.948 64.251 62.300 0.005 0.000 1.022 217 V CB -1.146 30.678 31.823 0.002 0.000 0.641 217 V HN 0.568 nan 8.190 nan 0.000 0.445 218 A N -0.553 122.267 122.820 -0.001 0.000 2.168 218 A HA 0.156 4.476 4.320 0.000 0.000 0.215 218 A C 2.212 179.794 177.584 -0.004 0.000 1.152 218 A CA 1.317 53.351 52.037 -0.005 0.000 0.716 218 A CB -0.493 18.505 19.000 -0.003 0.000 0.794 218 A HN 0.586 nan 8.150 nan 0.000 0.465 219 A N -1.507 121.315 122.820 0.003 0.000 2.209 219 A HA 0.068 4.388 4.320 0.000 0.000 0.212 219 A C 1.178 178.767 177.584 0.009 0.000 1.158 219 A CA 0.679 52.721 52.037 0.009 0.000 0.742 219 A CB -0.968 18.042 19.000 0.017 0.000 0.790 219 A HN 0.581 nan 8.150 nan 0.000 0.472 220 C N 1.189 120.489 119.300 -0.001 0.000 2.349 220 C HA 0.481 4.941 4.460 0.000 0.000 0.348 220 C C -0.879 174.089 174.990 -0.036 0.000 1.223 220 C CA -1.634 57.378 59.018 -0.010 0.000 1.746 220 C CB 0.104 27.836 27.740 -0.014 0.000 2.360 220 C HN 0.416 nan 8.230 nan 0.000 0.533 221 P HA -0.065 nan 4.420 nan 0.000 0.220 221 P C 1.348 178.540 177.300 -0.181 0.000 1.148 221 P CA 1.600 64.636 63.100 -0.107 0.000 0.803 221 P CB 0.019 31.679 31.700 -0.066 0.000 0.782 222 T N -5.800 108.671 114.554 -0.139 0.000 3.086 222 T HA 0.348 4.698 4.350 0.000 0.000 0.250 222 T C 1.424 176.064 174.700 -0.100 0.000 1.074 222 T CA 0.308 62.321 62.100 -0.144 0.000 0.988 222 T CB -0.809 67.980 68.868 -0.131 0.000 0.988 222 T HN 0.196 nan 8.240 nan 0.000 0.530 223 G N 1.120 109.873 108.800 -0.077 0.000 2.198 223 G HA2 -0.168 3.793 3.960 0.000 0.000 0.260 223 G HA3 -0.168 3.793 3.960 0.000 0.000 0.260 223 G C 0.886 175.759 174.900 -0.044 0.000 1.025 223 G CA 0.045 45.112 45.100 -0.055 0.000 0.769 223 G HN 1.096 nan 8.290 nan 0.000 0.507 224 A N -0.996 121.798 122.820 -0.045 0.000 2.206 224 A HA 0.574 4.894 4.320 0.000 0.000 0.211 224 A C 1.197 178.769 177.584 -0.019 0.000 1.158 224 A CA 0.640 52.656 52.037 -0.036 0.000 0.761 224 A CB 0.137 19.111 19.000 -0.044 0.000 0.801 224 A HN 0.667 nan 8.150 nan 0.000 0.473 225 L N 0.338 121.552 121.223 -0.015 0.000 2.295 225 L HA 0.424 4.764 4.340 0.000 0.000 0.285 225 L C -0.294 176.573 176.870 -0.006 0.000 1.035 225 L CA -0.384 54.453 54.840 -0.004 0.000 0.806 225 L CB 1.673 43.734 42.059 0.003 0.000 1.214 225 L HN 0.108 nan 8.230 nan 0.000 0.426 226 K N 4.009 124.407 120.400 -0.002 0.000 2.371 226 K HA 0.500 4.820 4.320 0.000 0.000 0.251 226 K C -2.549 174.052 176.600 0.002 0.000 0.934 226 K CA -1.752 54.533 56.287 -0.003 0.000 0.798 226 K CB 2.485 34.983 32.500 -0.004 0.000 1.204 226 K HN 0.270 nan 8.250 nan 0.000 0.427 227 P HA 0.003 nan 4.420 nan 0.000 0.271 227 P C -1.013 176.289 177.300 0.003 0.000 1.216 227 P CA 0.016 63.118 63.100 0.004 0.000 0.776 227 P CB 0.651 32.353 31.700 0.002 0.000 0.881 228 D N 3.524 123.927 120.400 0.005 0.000 2.458 228 D HA 0.145 4.785 4.640 0.000 0.000 0.258 228 D C 1.421 177.724 176.300 0.004 0.000 1.134 228 D CA -0.474 53.528 54.000 0.004 0.000 0.915 228 D CB 0.328 41.132 40.800 0.006 0.000 1.028 228 D HN 0.001 nan 8.370 nan 0.000 0.508 229 M N 2.232 121.834 119.600 0.003 0.000 2.151 229 M HA -0.237 4.243 4.480 0.000 0.000 0.256 229 M C 1.767 178.069 176.300 0.003 0.000 1.072 229 M CA 1.588 56.890 55.300 0.003 0.000 1.090 229 M CB -1.090 31.511 32.600 0.002 0.000 1.294 229 M HN 0.351 nan 8.290 nan 0.000 0.415 230 K N 0.564 120.965 120.400 0.003 0.000 2.059 230 K HA -0.172 4.149 4.320 0.000 0.000 0.212 230 K C 1.222 177.825 176.600 0.004 0.000 1.050 230 K CA 1.862 58.151 56.287 0.003 0.000 0.927 230 K CB -1.066 31.435 32.500 0.002 0.000 0.714 230 K HN 0.563 nan 8.250 nan 0.000 0.447 231 N N 0.445 119.148 118.700 0.005 0.000 2.214 231 N HA 0.079 4.819 4.740 0.000 0.000 0.214 231 N C -0.879 174.635 175.510 0.007 0.000 1.132 231 N CA -0.180 52.873 53.050 0.006 0.000 0.856 231 N CB 0.409 38.900 38.487 0.006 0.000 1.020 231 N HN 0.077 nan 8.380 nan 0.000 0.509 232 K N 0.033 120.436 120.400 0.006 0.000 3.148 232 K HA -0.215 4.105 4.320 0.000 0.000 0.267 232 K C -0.240 176.365 176.600 0.009 0.000 0.996 232 K CA 0.682 56.974 56.287 0.007 0.000 0.737 232 K CB -1.587 30.917 32.500 0.006 0.000 1.308 232 K HN 0.283 nan 8.250 nan 0.000 0.470 233 T N -1.200 113.360 114.554 0.010 0.000 2.590 233 T HA 0.765 5.115 4.350 0.000 0.000 0.282 233 T C -1.207 173.501 174.700 0.013 0.000 0.989 233 T CA -0.858 61.250 62.100 0.013 0.000 1.091 233 T CB 1.224 70.100 68.868 0.014 0.000 1.460 233 T HN 0.185 nan 8.240 nan 0.000 0.499 234 I N 1.619 122.199 120.570 0.017 0.000 2.509 234 I HA 0.492 4.662 4.170 0.000 0.000 0.293 234 I C -0.255 175.872 176.117 0.015 0.000 1.020 234 I CA -0.900 60.409 61.300 0.016 0.000 1.088 234 I CB 2.076 40.089 38.000 0.022 0.000 1.267 234 I HN 0.395 nan 8.210 nan 0.000 0.430 235 K N 4.414 124.821 120.400 0.011 0.000 2.182 235 K HA 0.574 4.894 4.320 0.000 0.000 0.262 235 K C -1.141 175.465 176.600 0.009 0.000 0.957 235 K CA -0.718 55.575 56.287 0.010 0.000 0.842 235 K CB 2.902 35.406 32.500 0.006 0.000 1.099 235 K HN 0.330 nan 8.250 nan 0.000 0.438 236 V N 2.830 122.750 119.914 0.011 0.000 2.398 236 V HA 0.145 4.265 4.120 0.000 0.000 0.286 236 V C -0.954 175.143 176.094 0.005 0.000 1.026 236 V CA -0.573 61.733 62.300 0.010 0.000 0.868 236 V CB 1.444 33.278 31.823 0.019 0.000 0.982 236 V HN 0.699 nan 8.190 nan 0.000 0.443 237 D N 5.197 125.595 120.400 -0.003 0.000 2.422 237 D HA 0.099 4.739 4.640 0.000 0.000 0.227 237 D C 1.243 177.540 176.300 -0.005 0.000 1.190 237 D CA 0.297 54.294 54.000 -0.006 0.000 0.905 237 D CB 1.464 42.255 40.800 -0.014 0.000 1.034 237 D HN 0.541 nan 8.370 nan 0.000 0.507 238 V N 1.985 121.905 119.914 0.009 0.000 2.546 238 V HA -0.217 3.903 4.120 0.000 0.000 0.254 238 V C 1.639 177.743 176.094 0.017 0.000 1.076 238 V CA 1.410 63.726 62.300 0.027 0.000 1.087 238 V CB -0.608 31.241 31.823 0.043 0.000 0.674 238 V HN 0.439 nan 8.190 nan 0.000 0.470 239 E N 0.516 120.716 120.200 0.000 0.000 2.204 239 E HA -0.157 4.193 4.350 0.000 0.000 0.195 239 E C 1.944 178.521 176.600 -0.039 0.000 0.990 239 E CA 1.348 57.742 56.400 -0.011 0.000 0.821 239 E CB -0.099 29.593 29.700 -0.014 0.000 0.750 239 E HN 0.692 nan 8.360 nan 0.000 0.477 240 K N -0.258 120.110 120.400 -0.052 0.000 2.353 240 K HA 0.105 4.425 4.320 0.000 0.000 0.195 240 K C 0.333 176.858 176.600 -0.124 0.000 1.031 240 K CA -0.264 55.975 56.287 -0.081 0.000 1.079 240 K CB 0.656 33.116 32.500 -0.067 0.000 0.857 240 K HN -0.007 nan 8.250 nan 0.000 0.535 241 C N 2.446 121.664 119.300 -0.136 0.000 2.499 241 C HA 0.249 4.710 4.460 0.000 0.000 0.386 241 C C 1.005 175.649 174.990 -0.576 0.000 1.293 241 C CA -0.643 58.245 59.018 -0.217 0.000 1.884 241 C CB -0.558 27.128 27.740 -0.089 0.000 2.509 241 C HN 0.418 nan 8.230 nan 0.000 0.566 242 M N 5.510 124.739 119.600 -0.618 0.000 2.673 242 M HA 0.416 4.896 4.480 0.000 0.000 0.334 242 M C 0.013 175.821 176.300 -0.820 0.000 1.211 242 M CA -0.534 54.156 55.300 -1.015 0.000 0.962 242 M CB -1.113 31.256 32.600 -0.386 0.000 1.343 242 M HN 0.651 nan 8.290 nan 0.000 0.511 243 Y N -2.405 117.914 120.300 0.032 0.000 4.177 243 Y HA -0.352 4.198 4.550 0.000 0.000 0.227 243 Y C 1.755 177.705 175.900 0.084 0.000 1.154 243 Y CA 0.033 58.158 58.100 0.041 0.000 1.887 243 Y CB -3.065 35.422 38.460 0.045 0.000 1.594 243 Y HN 0.774 nan 8.280 nan 0.000 0.668 244 C N -1.418 117.943 119.300 0.102 0.000 2.419 244 C HA 0.369 4.829 4.460 0.000 0.000 0.281 244 C C 2.586 177.659 174.990 0.139 0.000 1.336 244 C CA 0.652 59.730 59.018 0.101 0.000 1.770 244 C CB -0.634 27.146 27.740 0.067 0.000 1.929 244 C HN 1.861 nan 8.230 nan 0.000 0.509 245 G N 1.082 109.964 108.800 0.136 0.000 2.195 245 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 245 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 245 G C 0.733 175.713 174.900 0.133 0.000 0.984 245 G CA 0.683 45.861 45.100 0.129 0.000 0.633 245 G HN 0.526 nan 8.290 nan 0.000 0.525 246 N N 0.665 119.423 118.700 0.096 0.000 2.223 246 N HA -0.114 4.626 4.740 0.000 0.000 0.185 246 N C 2.534 178.093 175.510 0.082 0.000 1.016 246 N CA 2.506 55.601 53.050 0.076 0.000 0.863 246 N CB -0.754 37.765 38.487 0.054 0.000 0.983 246 N HN 1.031 nan 8.380 nan 0.000 0.429 247 C N -1.293 118.062 119.300 0.092 0.000 2.432 247 C HA 0.042 4.502 4.460 0.000 0.000 0.280 247 C C 2.472 177.547 174.990 0.142 0.000 1.353 247 C CA -0.028 59.046 59.018 0.093 0.000 1.766 247 C CB -1.898 25.891 27.740 0.081 0.000 1.924 247 C HN 0.422 nan 8.230 nan 0.000 0.509 248 Y N 2.469 122.800 120.300 0.052 0.000 2.337 248 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 248 Y C 2.539 178.501 175.900 0.104 0.000 1.123 248 Y CA 1.762 59.914 58.100 0.087 0.000 1.201 248 Y CB -0.781 37.747 38.460 0.114 0.000 1.011 248 Y HN 0.275 nan 8.280 nan 0.000 0.545 249 T N 0.849 115.426 114.554 0.037 0.000 2.699 249 T HA -0.211 4.139 4.350 0.000 0.000 0.268 249 T C 1.786 176.464 174.700 -0.036 0.000 1.036 249 T CA 1.971 64.058 62.100 -0.022 0.000 1.147 249 T CB -0.180 68.707 68.868 0.031 0.000 0.862 249 T HN 0.271 nan 8.240 nan 0.000 0.446 250 M N -0.376 119.216 119.600 -0.013 0.000 2.288 250 M HA 0.198 4.678 4.480 0.000 0.000 0.266 250 M C 1.184 177.467 176.300 -0.027 0.000 1.072 250 M CA 0.403 55.698 55.300 -0.008 0.000 1.132 250 M CB -0.777 31.831 32.600 0.013 0.000 1.386 250 M HN 0.307 nan 8.290 nan 0.000 0.432 251 c N 2.690 121.265 118.600 -0.042 0.000 2.620 251 c HA 0.436 5.006 4.570 0.000 0.000 0.356 251 c C -1.618 172.460 174.090 -0.019 0.000 1.082 251 c CA -1.261 55.060 56.329 -0.014 0.000 1.293 251 c CB 1.204 43.736 42.510 0.037 0.000 1.836 251 c HN 0.167 nan 8.230 nan 0.000 0.453 252 P HA 0.022 nan 4.420 nan 0.000 0.223 252 P C 1.222 178.643 177.300 0.202 0.000 1.144 252 P CA 1.469 64.584 63.100 0.025 0.000 0.783 252 P CB 0.004 31.706 31.700 0.004 0.000 0.771 253 G N -1.149 107.733 108.800 0.137 0.000 3.262 253 G HA2 0.076 4.036 3.960 0.000 0.000 0.228 253 G HA3 0.076 4.036 3.960 0.000 0.000 0.228 253 G C 0.758 175.749 174.900 0.152 0.000 1.197 253 G CA 0.055 45.231 45.100 0.126 0.000 0.819 253 G HN 0.099 nan 8.290 nan 0.000 0.531 254 M N 1.246 121.000 119.600 0.257 0.000 3.114 254 M HA 0.254 4.734 4.480 0.000 0.000 0.386 254 M C -2.846 173.600 176.300 0.244 0.000 1.417 254 M CA -2.117 53.319 55.300 0.227 0.000 0.785 254 M CB 1.022 33.742 32.600 0.201 0.000 1.413 254 M HN -0.070 nan 8.290 nan 0.000 0.498 255 P HA 0.257 nan 4.420 nan 0.000 0.274 255 P C 0.318 177.544 177.300 -0.124 0.000 1.231 255 P CA -0.142 62.808 63.100 -0.249 0.000 0.790 255 P CB 1.082 32.646 31.700 -0.227 0.000 0.951 256 L N -1.701 119.400 121.223 -0.202 0.000 3.410 256 L HA 0.457 4.798 4.340 0.000 0.000 0.309 256 L C -0.294 176.379 176.870 -0.329 0.000 1.254 256 L CA -0.552 54.146 54.840 -0.236 0.000 1.048 256 L CB -0.361 41.535 42.059 -0.271 0.000 1.442 256 L HN -0.069 nan 8.230 nan 0.000 0.615 257 F N 2.176 121.907 119.950 -0.364 0.000 2.529 257 F HA 0.334 4.861 4.527 0.000 0.000 0.365 257 F C 0.614 176.370 175.800 -0.073 0.000 1.102 257 F CA 0.101 57.993 58.000 -0.179 0.000 1.271 257 F CB 0.497 39.428 39.000 -0.115 0.000 1.120 257 F HN 0.114 nan 8.300 nan 0.000 0.579 258 D N 5.171 125.667 120.400 0.160 0.000 2.479 258 D HA 0.279 4.919 4.640 0.000 0.000 0.246 258 D C -2.246 174.150 176.300 0.159 0.000 1.336 258 D CA -2.386 51.678 54.000 0.107 0.000 0.967 258 D CB 1.996 42.811 40.800 0.024 0.000 1.275 258 D HN 0.032 nan 8.370 nan 0.000 0.577 259 P HA -0.067 nan 4.420 nan 0.000 0.223 259 P C 0.659 178.063 177.300 0.173 0.000 1.144 259 P CA 0.838 64.040 63.100 0.170 0.000 0.783 259 P CB 0.468 32.222 31.700 0.091 0.000 0.771 260 E N -1.418 118.860 120.200 0.130 0.000 2.474 260 E HA 0.061 4.411 4.350 0.000 0.000 0.194 260 E C 0.823 177.531 176.600 0.181 0.000 1.041 260 E CA 0.507 56.992 56.400 0.142 0.000 0.874 260 E CB -0.369 29.376 29.700 0.075 0.000 0.914 260 E HN 0.426 nan 8.360 nan 0.000 0.498 261 N N 0.063 118.844 118.700 0.135 0.000 2.168 261 N HA 0.008 4.749 4.740 0.000 0.000 0.216 261 N C -0.456 175.136 175.510 0.136 0.000 1.259 261 N CA -0.228 52.813 53.050 -0.015 0.000 0.902 261 N CB 0.915 39.279 38.487 -0.204 0.000 1.079 261 N HN -0.104 nan 8.380 nan 0.000 0.507 262 D N 0.296 120.862 120.400 0.277 0.000 2.400 262 D HA 0.433 5.073 4.640 0.000 0.000 0.238 262 D C 0.785 177.406 176.300 0.535 0.000 1.157 262 D CA 0.918 55.123 54.000 0.342 0.000 0.889 262 D CB 1.053 42.050 40.800 0.328 0.000 1.199 262 D HN 0.289 nan 8.370 nan 0.000 0.436 263 G N -1.211 107.829 108.800 0.400 0.000 2.341 263 G HA2 0.582 4.542 3.960 0.000 0.000 0.299 263 G HA3 0.582 4.542 3.960 0.000 0.000 0.299 263 G C -1.927 172.982 174.900 0.016 0.000 1.274 263 G CA -0.128 45.079 45.100 0.179 0.000 0.853 263 G HN 0.579 nan 8.290 nan 0.000 0.493 264 A N -0.941 121.780 122.820 -0.165 0.000 2.355 264 A HA 0.969 5.290 4.320 0.000 0.000 0.317 264 A C 0.307 177.835 177.584 -0.093 0.000 1.094 264 A CA 0.395 52.364 52.037 -0.113 0.000 0.764 264 A CB 1.232 20.147 19.000 -0.142 0.000 1.230 264 A HN 2.303 nan 8.150 nan 0.000 0.448 265 A N 1.752 124.551 122.820 -0.035 0.000 2.302 265 A HA 0.744 5.064 4.320 0.000 0.000 0.285 265 A C -0.347 177.206 177.584 -0.051 0.000 1.105 265 A CA -0.331 51.690 52.037 -0.028 0.000 0.816 265 A CB 0.171 19.167 19.000 -0.007 0.000 1.067 265 A HN 0.761 nan 8.150 nan 0.000 0.489 266 I N 1.537 122.080 120.570 -0.045 0.000 2.406 266 I HA 0.362 4.532 4.170 0.000 0.000 0.290 266 I C -0.318 175.792 176.117 -0.012 0.000 0.999 266 I CA 0.081 61.362 61.300 -0.031 0.000 1.124 266 I CB 1.661 39.650 38.000 -0.020 0.000 1.289 266 I HN 0.620 nan 8.210 nan 0.000 0.441 267 M N 6.920 126.510 119.600 -0.017 0.000 2.598 267 M HA 0.765 5.245 4.480 0.000 0.000 0.317 267 M C -0.707 175.585 176.300 -0.013 0.000 1.179 267 M CA -1.032 54.258 55.300 -0.016 0.000 0.936 267 M CB 2.629 35.211 32.600 -0.030 0.000 1.713 267 M HN 0.410 nan 8.290 nan 0.000 0.460 268 V N -1.954 117.956 119.914 -0.008 0.000 3.114 268 V HA 1.008 5.128 4.120 0.000 0.000 0.308 268 V C 0.130 176.208 176.094 -0.026 0.000 1.168 268 V CA 0.028 62.314 62.300 -0.024 0.000 1.015 268 V CB 1.444 33.280 31.823 0.021 0.000 1.050 268 V HN 1.147 nan 8.190 nan 0.000 0.433 269 G N 0.593 109.343 108.800 -0.083 0.000 2.130 269 G HA2 0.043 4.003 3.960 0.000 0.000 0.216 269 G HA3 0.043 4.003 3.960 0.000 0.000 0.216 269 G C 0.541 175.402 174.900 -0.064 0.000 0.999 269 G CA 0.112 45.168 45.100 -0.074 0.000 0.686 269 G HN 2.062 nan 8.290 nan 0.000 0.515 270 G N -0.417 108.329 108.800 -0.089 0.000 2.467 270 G HA2 0.577 4.537 3.960 0.000 0.000 0.257 270 G HA3 0.577 4.537 3.960 0.000 0.000 0.257 270 G C -0.223 174.605 174.900 -0.119 0.000 1.227 270 G CA 0.302 45.347 45.100 -0.092 0.000 0.835 270 G HN 0.670 nan 8.290 nan 0.000 0.556 271 K N 1.775 122.114 120.400 -0.102 0.000 2.535 271 K HA 0.403 4.723 4.320 0.000 0.000 0.251 271 K C 0.078 176.624 176.600 -0.090 0.000 0.942 271 K CA -0.776 55.447 56.287 -0.107 0.000 0.798 271 K CB 1.616 34.061 32.500 -0.092 0.000 1.267 271 K HN 0.339 nan 8.250 nan 0.000 0.434 272 L N 1.435 122.601 121.223 -0.096 0.000 2.269 272 L HA 0.114 4.455 4.340 0.000 0.000 0.200 272 L C 0.862 177.701 176.870 -0.052 0.000 1.069 272 L CA 0.062 54.858 54.840 -0.074 0.000 0.804 272 L CB 0.060 42.071 42.059 -0.081 0.000 0.987 272 L HN 0.710 nan 8.230 nan 0.000 0.468 273 S N -0.265 115.401 115.700 -0.056 0.000 2.576 273 S HA 0.023 4.493 4.470 0.000 0.000 0.272 273 S C 0.865 175.443 174.600 -0.037 0.000 1.352 273 S CA -0.511 57.666 58.200 -0.037 0.000 1.021 273 S CB 0.753 63.934 63.200 -0.031 0.000 0.887 273 S HN 0.133 nan 8.310 nan 0.000 0.542 274 E N 0.524 120.705 120.200 -0.032 0.000 2.371 274 E HA 0.144 4.494 4.350 0.000 0.000 0.194 274 E C 0.923 177.500 176.600 -0.039 0.000 1.012 274 E CA 0.533 56.910 56.400 -0.039 0.000 0.860 274 E CB -0.633 29.037 29.700 -0.050 0.000 0.811 274 E HN 0.803 nan 8.360 nan 0.000 0.502 275 A N 1.601 124.403 122.820 -0.031 0.000 2.545 275 A HA 0.046 4.366 4.320 0.000 0.000 0.253 275 A C 0.649 178.213 177.584 -0.033 0.000 1.074 275 A CA 0.515 52.535 52.037 -0.029 0.000 0.760 275 A CB -0.296 18.696 19.000 -0.014 0.000 1.005 275 A HN 0.351 nan 8.150 nan 0.000 0.506 276 R N -0.647 119.832 120.500 -0.035 0.000 3.594 276 R HA -0.268 4.072 4.340 0.000 0.000 0.317 276 R C 0.521 176.806 176.300 -0.025 0.000 0.681 276 R CA 2.209 58.292 56.100 -0.028 0.000 1.656 276 R CB -1.198 29.091 30.300 -0.018 0.000 1.720 276 R HN 1.125 nan 8.270 nan 0.000 0.480 277 R N -0.222 120.261 120.500 -0.029 0.000 2.692 277 R HA 0.522 4.862 4.340 0.000 0.000 0.269 277 R C -0.721 175.559 176.300 -0.033 0.000 1.030 277 R CA -1.005 55.077 56.100 -0.029 0.000 0.882 277 R CB 0.813 31.097 30.300 -0.025 0.000 1.250 277 R HN -0.051 nan 8.270 nan 0.000 0.465 278 M N 1.553 121.136 119.600 -0.030 0.000 2.252 278 M HA 0.186 4.666 4.480 0.000 0.000 0.321 278 M C -1.859 174.423 176.300 -0.029 0.000 1.070 278 M CA -1.001 54.283 55.300 -0.027 0.000 1.143 278 M CB 0.249 32.836 32.600 -0.022 0.000 1.498 278 M HN 0.469 nan 8.290 nan 0.000 0.445 279 P HA 0.123 nan 4.420 nan 0.000 0.270 279 P C -1.280 176.008 177.300 -0.020 0.000 1.223 279 P CA 0.092 63.176 63.100 -0.027 0.000 0.785 279 P CB 0.566 32.258 31.700 -0.013 0.000 0.923 280 E N 0.757 120.942 120.200 -0.025 0.000 2.372 280 E HA 0.431 4.781 4.350 0.000 0.000 0.279 280 E C -1.496 175.097 176.600 -0.013 0.000 0.946 280 E CA -0.585 55.807 56.400 -0.012 0.000 0.769 280 E CB 0.817 30.508 29.700 -0.015 0.000 1.230 280 E HN 0.172 nan 8.360 nan 0.000 0.442 281 L N 2.382 123.614 121.223 0.016 0.000 2.371 281 L HA 0.410 4.750 4.340 0.000 0.000 0.272 281 L C 0.135 177.008 176.870 0.004 0.000 1.124 281 L CA -0.433 54.421 54.840 0.024 0.000 0.816 281 L CB 1.309 43.411 42.059 0.072 0.000 1.129 281 L HN 0.534 nan 8.230 nan 0.000 0.448 282 S N 1.666 117.360 115.700 -0.010 0.000 2.584 282 S HA 0.284 4.755 4.470 0.000 0.000 0.270 282 S C -0.331 174.256 174.600 -0.022 0.000 1.346 282 S CA -0.524 57.664 58.200 -0.020 0.000 1.018 282 S CB 0.704 63.884 63.200 -0.034 0.000 0.899 282 S HN 0.399 nan 8.310 nan 0.000 0.542 283 K N 0.838 121.218 120.400 -0.033 0.000 2.378 283 K HA 0.479 4.799 4.320 0.000 0.000 0.252 283 K C -1.265 175.289 176.600 -0.077 0.000 0.931 283 K CA -0.716 55.521 56.287 -0.083 0.000 0.794 283 K CB 1.748 34.148 32.500 -0.168 0.000 1.181 283 K HN 0.300 nan 8.250 nan 0.000 0.425 284 V N 3.255 123.127 119.914 -0.069 0.000 2.585 284 V HA -0.012 4.108 4.120 0.000 0.000 0.296 284 V C 1.017 177.121 176.094 0.016 0.000 1.035 284 V CA 0.104 62.385 62.300 -0.031 0.000 1.084 284 V CB 0.812 32.615 31.823 -0.034 0.000 0.953 284 V HN 0.790 nan 8.190 nan 0.000 0.483 285 V N 2.709 122.663 119.914 0.068 0.000 3.562 285 V HA 0.383 4.504 4.120 0.000 0.000 0.270 285 V C 0.201 176.396 176.094 0.169 0.000 1.418 285 V CA 0.058 62.479 62.300 0.203 0.000 1.033 285 V CB 0.869 32.807 31.823 0.191 0.000 0.820 285 V HN 0.458 nan 8.190 nan 0.000 0.441 286 V N 1.959 121.889 119.914 0.028 0.000 2.409 286 V HA 0.444 4.564 4.120 0.000 0.000 0.290 286 V C -1.740 174.319 176.094 -0.058 0.000 1.017 286 V CA -1.082 61.173 62.300 -0.074 0.000 0.841 286 V CB 1.692 33.370 31.823 -0.242 0.000 1.003 286 V HN 0.111 nan 8.190 nan 0.000 0.426 287 P HA -0.074 nan 4.420 nan 0.000 0.217 287 P C -0.299 177.055 177.300 0.090 0.000 1.150 287 P CA 1.228 64.306 63.100 -0.037 0.000 0.832 287 P CB 0.274 31.855 31.700 -0.199 0.000 0.787 288 W N -0.375 120.835 121.300 -0.150 0.000 3.800 288 W HA 0.423 5.083 4.660 0.000 0.000 0.299 288 W C -2.046 174.440 176.519 -0.055 0.000 1.231 288 W CA -0.836 56.449 57.345 -0.100 0.000 1.232 288 W CB 1.161 30.550 29.460 -0.117 0.000 1.291 288 W HN -0.265 nan 8.180 nan 0.000 0.514 289 V N 3.515 122.907 119.914 -0.870 0.000 2.876 289 V HA 0.806 4.926 4.120 0.000 0.000 0.312 289 V C -2.618 172.649 176.094 -1.377 0.000 1.085 289 V CA -2.616 59.141 62.300 -0.905 0.000 0.945 289 V CB 1.881 33.540 31.823 -0.273 0.000 1.017 289 V HN 0.424 nan 8.190 nan 0.000 0.428 290 P HA 0.263 nan 4.420 nan 0.000 0.276 290 P C -0.757 176.462 177.300 -0.136 0.000 1.244 290 P CA -0.407 62.294 63.100 -0.664 0.000 0.801 290 P CB 0.607 32.130 31.700 -0.297 0.000 1.006 291 N N 1.662 120.417 118.700 0.091 0.000 2.452 291 N HA 0.048 4.788 4.740 0.000 0.000 0.266 291 N C -0.161 175.266 175.510 -0.138 0.000 1.175 291 N CA 0.484 53.654 53.050 0.201 0.000 0.945 291 N CB 0.076 38.818 38.487 0.425 0.000 1.063 291 N HN 0.387 nan 8.380 nan 0.000 0.472 292 E N 2.570 122.416 120.200 -0.589 0.000 3.374 292 E HA 0.218 4.569 4.350 0.000 0.000 0.223 292 E C -2.343 173.634 176.600 -1.037 0.000 1.210 292 E CA -1.483 54.575 56.400 -0.569 0.000 0.987 292 E CB 1.136 30.658 29.700 -0.295 0.000 1.322 292 E HN 0.388 nan 8.360 nan 0.000 0.404 293 P HA 0.032 nan 4.420 nan 0.000 0.269 293 P C -1.764 175.262 177.300 -0.457 0.000 1.215 293 P CA -0.907 61.509 63.100 -1.139 0.000 0.780 293 P CB 0.536 31.893 31.700 -0.572 0.000 0.898 294 P HA 0.134 nan 4.420 nan 0.000 0.245 294 P C 0.887 178.223 177.300 0.060 0.000 1.203 294 P CA 0.763 63.793 63.100 -0.117 0.000 0.792 294 P CB 0.537 32.252 31.700 0.024 0.000 0.997 295 R N -1.828 118.668 120.500 -0.007 0.000 2.365 295 R HA 0.096 4.436 4.340 0.000 0.000 0.223 295 R C 0.245 176.726 176.300 0.301 0.000 0.899 295 R CA -0.178 56.027 56.100 0.174 0.000 1.059 295 R CB -0.266 30.077 30.300 0.072 0.000 1.086 295 R HN 0.228 nan 8.270 nan 0.000 0.522 296 W N 1.559 122.851 121.300 -0.013 0.000 6.840 296 W HA -0.122 4.538 4.660 0.001 0.000 0.413 296 W C -1.681 174.812 176.519 -0.043 0.000 1.605 296 W CA -0.130 57.194 57.345 -0.035 0.000 1.122 296 W CB -1.177 28.250 29.460 -0.055 0.000 2.811 296 W HN 0.121 nan 8.180 nan 0.000 1.578 297 P HA -0.190 nan 4.420 nan 0.000 0.217 297 P C 1.617 178.920 177.300 0.005 0.000 1.150 297 P CA 2.455 65.577 63.100 0.036 0.000 0.832 297 P CB -0.020 31.677 31.700 -0.005 0.000 0.787 298 T N 0.656 115.211 114.554 0.001 0.000 2.708 298 T HA -0.124 4.226 4.350 0.000 0.000 0.266 298 T C 1.840 176.568 174.700 0.048 0.000 1.037 298 T CA 0.882 62.967 62.100 -0.025 0.000 1.146 298 T CB -1.001 67.870 68.868 0.004 0.000 0.865 298 T HN 0.057 nan 8.240 nan 0.000 0.435 299 L N 1.135 122.418 121.223 0.100 0.000 1.994 299 L HA -0.105 4.235 4.340 0.000 0.000 0.208 299 L C 2.496 179.417 176.870 0.085 0.000 1.071 299 L CA 1.384 56.291 54.840 0.111 0.000 0.745 299 L CB -0.430 41.675 42.059 0.076 0.000 0.892 299 L HN 0.077 nan 8.230 nan 0.000 0.431 300 V N 0.290 120.243 119.914 0.065 0.000 2.407 300 V HA -0.330 3.790 4.120 0.000 0.000 0.248 300 V C 2.600 178.703 176.094 0.014 0.000 1.055 300 V CA 2.201 64.525 62.300 0.040 0.000 1.049 300 V CB -0.668 31.186 31.823 0.053 0.000 0.662 300 V HN 0.496 nan 8.190 nan 0.000 0.455 301 K N -0.902 119.472 120.400 -0.044 0.000 2.057 301 K HA -0.205 4.115 4.320 0.000 0.000 0.207 301 K C 2.156 178.672 176.600 -0.141 0.000 1.049 301 K CA 1.902 58.110 56.287 -0.132 0.000 0.931 301 K CB -0.289 32.058 32.500 -0.256 0.000 0.714 301 K HN 0.557 nan 8.250 nan 0.000 0.440 302 Y N 0.115 120.423 120.300 0.012 0.000 2.220 302 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 302 Y C 2.298 178.207 175.900 0.014 0.000 1.129 302 Y CA 0.701 58.809 58.100 0.013 0.000 1.161 302 Y CB 0.002 38.467 38.460 0.008 0.000 0.997 302 Y HN -0.152 nan 8.280 nan 0.000 0.522 303 V N 0.521 120.521 119.914 0.145 0.000 2.287 303 V HA -0.356 3.764 4.120 0.000 0.000 0.248 303 V C 2.299 178.429 176.094 0.060 0.000 1.053 303 V CA 2.218 64.563 62.300 0.076 0.000 1.027 303 V CB -0.560 31.281 31.823 0.030 0.000 0.646 303 V HN 0.324 nan 8.190 nan 0.000 0.447 304 K N -0.380 120.051 120.400 0.052 0.000 2.057 304 K HA -0.258 4.062 4.320 0.000 0.000 0.207 304 K C 2.326 178.956 176.600 0.050 0.000 1.049 304 K CA 1.839 58.156 56.287 0.050 0.000 0.931 304 K CB -0.136 32.394 32.500 0.051 0.000 0.714 304 K HN 0.522 nan 8.250 nan 0.000 0.440 305 Q N 0.590 120.421 119.800 0.052 0.000 2.061 305 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 305 Q C 1.999 178.042 176.000 0.071 0.000 0.984 305 Q CA 1.934 57.772 55.803 0.058 0.000 0.846 305 Q CB -0.073 28.713 28.738 0.080 0.000 0.902 305 Q HN 0.377 nan 8.270 nan 0.000 0.421 306 I N 0.297 120.926 120.570 0.098 0.000 2.202 306 I HA -0.283 3.887 4.170 0.000 0.000 0.242 306 I C 2.379 178.568 176.117 0.120 0.000 1.091 306 I CA 0.748 62.114 61.300 0.110 0.000 1.368 306 I CB -0.236 37.852 38.000 0.148 0.000 1.058 306 I HN 0.313 nan 8.210 nan 0.000 0.410 307 L N 0.765 122.038 121.223 0.084 0.000 1.989 307 L HA -0.255 4.085 4.340 0.000 0.000 0.211 307 L C 2.557 179.480 176.870 0.089 0.000 1.071 307 L CA 1.853 56.754 54.840 0.101 0.000 0.749 307 L CB -0.340 41.711 42.059 -0.013 0.000 0.890 307 L HN 0.202 nan 8.230 nan 0.000 0.431 308 E N -0.291 119.922 120.200 0.022 0.000 2.077 308 E HA -0.251 4.099 4.350 0.000 0.000 0.193 308 E C 2.153 178.710 176.600 -0.071 0.000 0.989 308 E CA 1.092 57.483 56.400 -0.015 0.000 0.800 308 E CB -0.279 29.436 29.700 0.025 0.000 0.746 308 E HN 0.695 nan 8.360 nan 0.000 0.452 309 A N 1.069 123.869 122.820 -0.033 0.000 1.902 309 A HA -0.191 4.129 4.320 0.000 0.000 0.217 309 A C 1.892 179.280 177.584 -0.328 0.000 1.181 309 A CA 1.402 53.400 52.037 -0.065 0.000 0.623 309 A CB -0.969 18.061 19.000 0.050 0.000 0.818 309 A HN 0.559 nan 8.150 nan 0.000 0.443 310 W N 0.785 121.716 121.300 -0.614 0.000 2.379 310 W HA -0.047 4.613 4.660 0.000 0.000 0.307 310 W C 2.264 178.295 176.519 -0.814 0.000 1.200 310 W CA 1.972 58.614 57.345 -1.171 0.000 1.297 310 W CB -0.398 28.683 29.460 -0.632 0.000 1.140 310 W HN 0.315 nan 8.180 nan 0.000 0.507 311 A N 1.119 123.428 122.820 -0.851 0.000 1.940 311 A HA -0.067 4.253 4.320 0.000 0.000 0.219 311 A C 2.137 179.310 177.584 -0.685 0.000 1.176 311 A CA 2.591 54.015 52.037 -1.023 0.000 0.631 311 A CB -1.536 17.131 19.000 -0.554 0.000 0.814 311 A HN 0.545 nan 8.150 nan 0.000 0.446 312 A N -0.587 121.954 122.820 -0.464 0.000 2.067 312 A HA -0.095 4.226 4.320 0.000 0.000 0.219 312 A C 1.672 179.076 177.584 -0.300 0.000 1.158 312 A CA 1.684 53.544 52.037 -0.295 0.000 0.661 312 A CB -0.440 18.460 19.000 -0.167 0.000 0.801 312 A HN 0.678 nan 8.150 nan 0.000 0.452 313 N N -1.249 117.182 118.700 -0.449 0.000 2.257 313 N HA 0.331 5.071 4.740 0.000 0.000 0.200 313 N C 0.345 175.624 175.510 -0.384 0.000 1.163 313 N CA 0.422 53.301 53.050 -0.285 0.000 0.891 313 N CB 0.360 38.860 38.487 0.021 0.000 1.067 313 N HN 0.342 nan 8.380 nan 0.000 0.497 314 A N 1.058 123.408 122.820 -0.784 0.000 2.492 314 A HA 0.186 4.506 4.320 0.000 0.000 0.254 314 A C 0.121 177.497 177.584 -0.347 0.000 1.091 314 A CA -0.258 51.394 52.037 -0.642 0.000 0.768 314 A CB 0.070 18.410 19.000 -1.100 0.000 1.028 314 A HN 0.175 nan 8.150 nan 0.000 0.498 315 N N 1.015 119.630 118.700 -0.142 0.000 2.326 315 N HA 0.087 4.827 4.740 0.000 0.000 0.239 315 N C 0.258 175.695 175.510 -0.121 0.000 1.301 315 N CA -0.032 52.962 53.050 -0.093 0.000 0.909 315 N CB 0.392 38.875 38.487 -0.007 0.000 1.156 315 N HN 0.736 nan 8.380 nan 0.000 0.462 316 K N 0.911 121.236 120.400 -0.124 0.000 2.451 316 K HA -0.084 4.236 4.320 0.000 0.000 0.280 316 K C -0.128 176.356 176.600 -0.193 0.000 1.020 316 K CA 0.355 56.507 56.287 -0.225 0.000 1.008 316 K CB 0.065 32.403 32.500 -0.270 0.000 0.917 316 K HN 0.561 nan 8.250 nan 0.000 0.478 317 H N 0.324 119.404 119.070 0.017 0.000 4.456 317 H HA -0.205 4.351 4.556 0.000 0.000 0.114 317 H C -0.484 174.813 175.328 -0.051 0.000 0.650 317 H CA 1.442 57.479 56.048 -0.019 0.000 1.225 317 H CB -1.001 28.793 29.762 0.053 0.000 0.616 317 H HN 0.870 nan 8.280 nan 0.000 0.613 318 E N 3.176 123.429 120.200 0.088 0.000 1.881 318 E HA 0.173 4.523 4.350 0.000 0.000 0.264 318 E C 0.283 177.026 176.600 0.238 0.000 1.243 318 E CA -0.112 56.366 56.400 0.130 0.000 0.965 318 E CB 0.323 30.100 29.700 0.128 0.000 1.055 318 E HN 0.244 nan 8.360 nan 0.000 0.412 319 R N 2.665 123.245 120.500 0.133 0.000 2.822 319 R HA 0.048 4.389 4.340 0.000 0.000 0.277 319 R C 1.560 177.898 176.300 0.062 0.000 1.102 319 R CA -0.374 55.760 56.100 0.057 0.000 1.207 319 R CB 0.366 30.583 30.300 -0.138 0.000 1.139 319 R HN 0.612 nan 8.270 nan 0.000 0.557 320 L N 0.913 121.934 121.223 -0.337 0.000 2.043 320 L HA -0.234 4.106 4.340 0.000 0.000 0.212 320 L C 2.046 178.913 176.870 -0.005 0.000 1.075 320 L CA 1.490 56.180 54.840 -0.249 0.000 0.752 320 L CB -0.170 41.597 42.059 -0.487 0.000 0.891 320 L HN 0.627 nan 8.230 nan 0.000 0.432 321 I N -0.317 120.190 120.570 -0.106 0.000 2.676 321 I HA -0.208 3.962 4.170 0.000 0.000 0.259 321 I C 2.152 178.214 176.117 -0.092 0.000 1.194 321 I CA 1.366 62.587 61.300 -0.132 0.000 1.473 321 I CB -0.217 37.722 38.000 -0.101 0.000 1.096 321 I HN 0.304 nan 8.210 nan 0.000 0.443 322 E N -1.089 119.110 120.200 -0.000 0.000 2.112 322 E HA -0.223 4.127 4.350 0.000 0.000 0.190 322 E C 1.729 178.388 176.600 0.100 0.000 0.979 322 E CA 0.997 57.417 56.400 0.033 0.000 0.814 322 E CB -0.376 29.360 29.700 0.060 0.000 0.762 322 E HN 0.612 nan 8.360 nan 0.000 0.460 323 W N 1.590 122.882 121.300 -0.013 0.000 2.355 323 W HA -0.205 4.455 4.660 0.000 0.000 0.309 323 W C 1.879 178.341 176.519 -0.095 0.000 1.206 323 W CA 1.209 58.565 57.345 0.018 0.000 1.284 323 W CB -0.442 29.137 29.460 0.199 0.000 1.145 323 W HN -0.190 nan 8.180 nan 0.000 0.502 324 V N 1.137 120.855 119.914 -0.325 0.000 2.358 324 V HA -0.284 3.836 4.120 0.000 0.000 0.246 324 V C 2.176 177.956 176.094 -0.523 0.000 1.047 324 V CA 2.269 64.134 62.300 -0.726 0.000 1.035 324 V CB -1.065 30.027 31.823 -1.217 0.000 0.658 324 V HN 0.036 nan 8.190 nan 0.000 0.452 325 D N -0.035 120.177 120.400 -0.313 0.000 2.149 325 D HA -0.216 4.424 4.640 0.000 0.000 0.194 325 D C 2.295 178.497 176.300 -0.164 0.000 1.001 325 D CA 1.485 55.370 54.000 -0.192 0.000 0.849 325 D CB -0.249 40.492 40.800 -0.099 0.000 0.939 325 D HN 0.314 nan 8.370 nan 0.000 0.449 326 R N 0.419 120.833 120.500 -0.144 0.000 2.061 326 R HA -0.070 4.270 4.340 0.000 0.000 0.230 326 R C 2.604 178.808 176.300 -0.161 0.000 1.140 326 R CA 1.170 57.207 56.100 -0.105 0.000 0.940 326 R CB -0.244 30.039 30.300 -0.028 0.000 0.839 326 R HN 0.330 nan 8.270 nan 0.000 0.429 327 I N -2.462 117.937 120.570 -0.286 0.000 3.030 327 I HA 0.277 4.447 4.170 0.000 0.000 0.270 327 I C 0.731 176.689 176.117 -0.265 0.000 1.211 327 I CA 0.627 61.753 61.300 -0.290 0.000 1.479 327 I CB 0.018 37.762 38.000 -0.427 0.000 1.105 327 I HN 0.252 nan 8.210 nan 0.000 0.447 328 G N 0.524 109.117 108.800 -0.346 0.000 2.733 328 G HA2 -0.271 3.689 3.960 0.000 0.000 0.686 328 G HA3 -0.271 3.689 3.960 0.000 0.000 0.686 328 G C -0.431 174.306 174.900 -0.272 0.000 1.373 328 G CA -0.093 44.841 45.100 -0.276 0.000 0.838 328 G HN 0.463 nan 8.290 nan 0.000 0.588 329 W N 0.235 121.523 121.300 -0.019 0.000 2.436 329 W HA 0.154 4.815 4.660 0.001 0.000 0.284 329 W C 2.497 179.163 176.519 0.246 0.000 1.225 329 W CA 1.142 58.556 57.345 0.115 0.000 1.271 329 W CB -0.019 29.522 29.460 0.134 0.000 1.114 329 W HN 0.831 nan 8.180 nan 0.000 0.559 330 E N 0.445 120.816 120.200 0.285 0.000 2.049 330 E HA -0.223 4.128 4.350 0.000 0.000 0.198 330 E C 2.116 178.821 176.600 0.176 0.000 1.007 330 E CA 1.516 58.026 56.400 0.183 0.000 0.809 330 E CB -0.396 29.345 29.700 0.068 0.000 0.749 330 E HN 0.102 nan 8.360 nan 0.000 0.450 331 R N -0.192 120.352 120.500 0.073 0.000 2.148 331 R HA -0.040 4.301 4.340 0.000 0.000 0.223 331 R C 2.292 178.582 176.300 -0.017 0.000 1.088 331 R CA 0.723 56.829 56.100 0.010 0.000 0.985 331 R CB -0.596 29.665 30.300 -0.064 0.000 0.880 331 R HN 0.265 nan 8.270 nan 0.000 0.451 332 F N 0.936 120.774 119.950 -0.186 0.000 2.102 332 F HA -0.186 4.341 4.527 0.000 0.000 0.298 332 F C 1.806 177.576 175.800 -0.050 0.000 1.105 332 F CA 1.432 59.266 58.000 -0.276 0.000 1.239 332 F CB -0.325 38.429 39.000 -0.411 0.000 0.991 332 F HN -0.179 nan 8.300 nan 0.000 0.474 333 F N 1.008 121.060 119.950 0.170 0.000 2.186 333 F HA -0.101 4.426 4.527 0.000 0.000 0.299 333 F C 2.349 178.152 175.800 0.006 0.000 1.090 333 F CA 1.613 59.674 58.000 0.103 0.000 1.307 333 F CB -0.649 38.510 39.000 0.265 0.000 1.019 333 F HN 0.022 nan 8.300 nan 0.000 0.489 334 E N 0.334 120.643 120.200 0.183 0.000 2.051 334 E HA -0.209 4.141 4.350 0.000 0.000 0.192 334 E C 2.248 178.875 176.600 0.044 0.000 0.991 334 E CA 1.369 57.831 56.400 0.104 0.000 0.799 334 E CB -0.409 29.342 29.700 0.085 0.000 0.748 334 E HN 0.393 nan 8.360 nan 0.000 0.449 335 L N 0.758 121.982 121.223 0.002 0.000 2.156 335 L HA -0.103 4.237 4.340 0.000 0.000 0.208 335 L C 2.651 179.519 176.870 -0.003 0.000 1.095 335 L CA 1.410 56.272 54.840 0.037 0.000 0.770 335 L CB -0.445 41.699 42.059 0.143 0.000 0.914 335 L HN 0.292 nan 8.230 nan 0.000 0.439 336 T N -3.758 110.699 114.554 -0.161 0.000 3.113 336 T HA 0.140 4.491 4.350 0.000 0.000 0.256 336 T C 1.436 176.117 174.700 -0.031 0.000 1.131 336 T CA 0.398 62.396 62.100 -0.170 0.000 1.074 336 T CB 0.128 68.697 68.868 -0.499 0.000 0.944 336 T HN 0.430 nan 8.240 nan 0.000 0.516 337 G N 1.363 110.174 108.800 0.019 0.000 2.221 337 G HA2 -0.210 3.750 3.960 0.000 0.000 0.265 337 G HA3 -0.210 3.750 3.960 0.000 0.000 0.265 337 G C -0.141 174.851 174.900 0.154 0.000 1.041 337 G CA 0.307 45.463 45.100 0.094 0.000 0.807 337 G HN 0.639 nan 8.290 nan 0.000 0.502 338 L N -0.560 120.769 121.223 0.177 0.000 2.344 338 L HA 0.616 4.957 4.340 0.000 0.000 0.272 338 L C 0.621 177.743 176.870 0.420 0.000 1.035 338 L CA -0.863 54.144 54.840 0.280 0.000 0.807 338 L CB 1.635 43.848 42.059 0.255 0.000 1.237 338 L HN 0.223 nan 8.230 nan 0.000 0.442 339 E N 1.337 121.727 120.200 0.317 0.000 2.175 339 E HA 0.232 4.582 4.350 0.000 0.000 0.278 339 E C -1.490 175.193 176.600 0.137 0.000 0.969 339 E CA -0.726 55.801 56.400 0.211 0.000 0.796 339 E CB 1.403 31.179 29.700 0.127 0.000 1.104 339 E HN 0.312 nan 8.360 nan 0.000 0.395 340 F N 3.672 123.472 119.950 -0.251 0.000 2.427 340 F HA 0.195 4.722 4.527 0.000 0.000 0.352 340 F C 0.271 175.971 175.800 -0.165 0.000 1.100 340 F CA 0.154 57.882 58.000 -0.453 0.000 1.191 340 F CB 0.792 39.371 39.000 -0.701 0.000 1.128 340 F HN 0.381 nan 8.300 nan 0.000 0.533 341 T N 1.332 115.568 114.554 -0.530 0.000 2.831 341 T HA 0.286 4.636 4.350 0.000 0.000 0.287 341 T C 0.442 174.843 174.700 -0.499 0.000 1.070 341 T CA -0.396 61.536 62.100 -0.279 0.000 1.010 341 T CB 1.519 70.397 68.868 0.016 0.000 1.264 341 T HN 0.537 nan 8.240 nan 0.000 0.532 342 Q N -0.010 119.599 119.800 -0.317 0.000 2.224 342 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 342 Q C 1.455 177.257 176.000 -0.330 0.000 0.970 342 Q CA 1.978 57.600 55.803 -0.301 0.000 0.865 342 Q CB -1.225 27.370 28.738 -0.238 0.000 0.922 342 Q HN 0.905 nan 8.270 nan 0.000 0.445 343 H N -0.086 118.859 119.070 -0.209 0.000 2.431 343 H HA -0.111 4.445 4.556 0.000 0.000 0.297 343 H C 0.878 176.085 175.328 -0.202 0.000 1.115 343 H CA 1.397 57.349 56.048 -0.159 0.000 1.277 343 H CB 0.008 29.698 29.762 -0.121 0.000 1.372 343 H HN 0.146 nan 8.280 nan 0.000 0.516 344 L N 0.286 121.349 121.223 -0.266 0.000 2.554 344 L HA 0.104 4.444 4.340 0.000 0.000 0.226 344 L C 0.296 177.052 176.870 -0.191 0.000 1.137 344 L CA 0.441 55.090 54.840 -0.318 0.000 0.863 344 L CB -0.266 41.395 42.059 -0.665 0.000 0.985 344 L HN 0.228 nan 8.230 nan 0.000 0.451 345 I N 0.375 120.859 120.570 -0.143 0.000 2.363 345 I HA 0.020 4.191 4.170 0.000 0.000 0.292 345 I C 0.342 176.447 176.117 -0.020 0.000 1.075 345 I CA -0.465 60.827 61.300 -0.012 0.000 1.333 345 I CB 0.336 38.346 38.000 0.016 0.000 1.415 345 I HN -0.036 nan 8.210 nan 0.000 0.502 346 D N 6.332 126.728 120.400 -0.007 0.000 2.487 346 D HA -0.072 4.568 4.640 0.000 0.000 0.243 346 D C 0.231 176.543 176.300 0.019 0.000 1.154 346 D CA 0.390 54.393 54.000 0.004 0.000 0.876 346 D CB 0.725 41.528 40.800 0.005 0.000 1.161 346 D HN 0.585 nan 8.370 nan 0.000 0.478 347 D N 2.017 122.439 120.400 0.037 0.000 2.582 347 D HA -0.050 4.590 4.640 0.000 0.000 0.246 347 D C -0.161 176.173 176.300 0.057 0.000 1.334 347 D CA -0.512 53.505 54.000 0.027 0.000 0.805 347 D CB -1.111 39.689 40.800 0.001 0.000 1.087 347 D HN 0.256 nan 8.370 nan 0.000 0.499 348 Y N 2.362 122.631 120.300 -0.052 0.000 2.620 348 Y HA 0.229 4.779 4.550 0.000 0.000 0.352 348 Y C 1.476 177.341 175.900 -0.059 0.000 1.140 348 Y CA -0.313 57.751 58.100 -0.060 0.000 1.529 348 Y CB 0.397 38.820 38.460 -0.061 0.000 1.321 348 Y HN -0.183 nan 8.280 nan 0.000 0.501 349 R N 3.484 123.849 120.500 -0.225 0.000 2.115 349 R HA -0.161 4.180 4.340 0.000 0.000 0.230 349 R C 2.041 178.218 176.300 -0.204 0.000 1.111 349 R CA 1.288 57.285 56.100 -0.172 0.000 0.976 349 R CB -0.153 30.054 30.300 -0.156 0.000 0.870 349 R HN 0.821 nan 8.270 nan 0.000 0.445 350 I N 1.042 121.402 120.570 -0.351 0.000 2.394 350 I HA -0.131 4.039 4.170 0.000 0.000 0.251 350 I C -0.022 175.992 176.117 -0.172 0.000 1.136 350 I CA 0.849 61.989 61.300 -0.265 0.000 1.425 350 I CB 0.097 37.903 38.000 -0.325 0.000 1.079 350 I HN -0.033 nan 8.210 nan 0.000 0.425 351 T N 4.821 119.309 114.554 -0.110 0.000 2.853 351 T HA 0.143 4.494 4.350 0.000 0.000 0.298 351 T C -2.147 172.454 174.700 -0.164 0.000 0.978 351 T CA -0.812 61.240 62.100 -0.080 0.000 1.152 351 T CB 0.284 69.178 68.868 0.043 0.000 0.914 351 T HN 0.250 nan 8.240 nan 0.000 0.539 352 P HA 0.118 nan 4.420 nan 0.000 0.280 352 P C 0.275 177.325 177.300 -0.416 0.000 1.244 352 P CA -0.600 62.185 63.100 -0.525 0.000 0.784 352 P CB 0.737 31.686 31.700 -1.250 0.000 0.913 353 Y N 3.697 123.805 120.300 -0.321 0.000 2.241 353 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 353 Y C 1.942 177.742 175.900 -0.167 0.000 1.166 353 Y CA 1.844 59.839 58.100 -0.176 0.000 1.203 353 Y CB -0.623 37.789 38.460 -0.080 0.000 0.977 353 Y HN 0.308 nan 8.280 nan 0.000 0.529 354 F N -2.135 117.835 119.950 0.033 0.000 2.451 354 F HA -0.119 4.408 4.527 0.000 0.000 0.299 354 F C 1.844 177.349 175.800 -0.492 0.000 1.101 354 F CA 0.568 58.506 58.000 -0.105 0.000 1.436 354 F CB -1.907 37.072 39.000 -0.035 0.000 1.074 354 F HN 0.144 nan 8.300 nan 0.000 0.553 355 Y N 2.355 122.348 120.300 -0.511 0.000 2.439 355 Y HA -0.044 4.507 4.550 0.001 0.000 0.292 355 Y C 2.490 178.202 175.900 -0.313 0.000 1.130 355 Y CA 0.684 58.454 58.100 -0.549 0.000 1.254 355 Y CB -0.796 37.424 38.460 -0.401 0.000 1.000 355 Y HN 0.229 nan 8.280 nan 0.000 0.554 356 S N -0.858 114.510 115.700 -0.552 0.000 2.507 356 S HA -0.120 4.350 4.470 0.000 0.000 0.235 356 S C 1.368 175.767 174.600 -0.334 0.000 0.988 356 S CA 1.244 59.121 58.200 -0.538 0.000 0.944 356 S CB -0.355 62.463 63.200 -0.637 0.000 0.762 356 S HN 0.684 nan 8.310 nan 0.000 0.526 357 E N -0.340 119.753 120.200 -0.179 0.000 2.476 357 E HA 0.254 4.605 4.350 0.000 0.000 0.199 357 E C -0.718 176.039 176.600 0.261 0.000 1.021 357 E CA -0.378 56.057 56.400 0.059 0.000 0.907 357 E CB 0.222 30.026 29.700 0.174 0.000 0.974 357 E HN 0.413 nan 8.360 nan 0.000 0.489 358 F N 1.582 121.489 119.950 -0.072 0.000 2.429 358 F HA 0.211 4.739 4.527 0.000 0.000 0.348 358 F C 1.010 176.762 175.800 -0.079 0.000 1.109 358 F CA -1.068 56.912 58.000 -0.032 0.000 1.232 358 F CB 0.396 39.438 39.000 0.070 0.000 1.157 358 F HN -0.219 nan 8.300 nan 0.000 0.564 359 R N 2.393 122.957 120.500 0.107 0.000 2.325 359 R HA 0.460 4.800 4.340 0.000 0.000 0.323 359 R C -0.511 175.840 176.300 0.084 0.000 1.177 359 R CA -0.222 55.910 56.100 0.054 0.000 1.018 359 R CB -0.172 30.139 30.300 0.018 0.000 1.070 359 R HN 0.669 nan 8.270 nan 0.000 0.495 360 A N 3.613 126.475 122.820 0.069 0.000 3.078 360 A HA 0.306 4.626 4.320 0.000 0.000 0.279 360 A C -0.417 177.213 177.584 0.076 0.000 1.594 360 A CA -0.024 52.076 52.037 0.104 0.000 1.301 360 A CB 0.108 19.163 19.000 0.093 0.000 1.162 360 A HN 0.645 nan 8.150 nan 0.000 0.585 361 S N -0.507 115.243 115.700 0.084 0.000 2.744 361 S HA 0.243 4.714 4.470 0.000 0.000 0.284 361 S C 0.389 175.043 174.600 0.090 0.000 0.979 361 S CA 0.275 58.510 58.200 0.059 0.000 0.870 361 S CB 0.012 63.231 63.200 0.032 0.000 1.094 361 S HN 1.179 nan 8.310 nan 0.000 0.458 362 T N 0.521 115.090 114.554 0.024 0.000 3.122 362 T HA 0.307 4.657 4.350 0.000 0.000 0.250 362 T C 0.291 174.804 174.700 -0.311 0.000 1.067 362 T CA 0.014 62.093 62.100 -0.035 0.000 0.966 362 T CB -0.290 68.543 68.868 -0.059 0.000 1.002 362 T HN 0.563 nan 8.240 nan 0.000 0.542 363 Q N 1.899 121.597 119.800 -0.170 0.000 2.344 363 Q HA 0.537 4.877 4.340 0.000 0.000 0.253 363 Q C -1.015 174.899 176.000 -0.143 0.000 1.050 363 Q CA -0.451 55.210 55.803 -0.237 0.000 0.912 363 Q CB -0.015 28.656 28.738 -0.112 0.000 1.258 363 Q HN 0.741 nan 8.270 nan 0.000 0.443 364 F N -1.369 118.433 119.950 -0.247 0.000 2.693 364 F HA 0.532 5.059 4.527 0.000 0.000 0.309 364 F C -1.068 174.493 175.800 -0.398 0.000 1.129 364 F CA -1.602 56.229 58.000 -0.282 0.000 0.948 364 F CB 1.138 39.961 39.000 -0.295 0.000 1.315 364 F HN -0.033 nan 8.300 nan 0.000 0.447 365 K N 1.431 121.811 120.400 -0.034 0.000 2.174 365 K HA 0.287 4.608 4.320 0.000 0.000 0.275 365 K C -1.029 175.550 176.600 -0.035 0.000 1.015 365 K CA -0.400 55.836 56.287 -0.085 0.000 0.933 365 K CB 1.087 33.590 32.500 0.005 0.000 1.025 365 K HN 0.643 nan 8.250 nan 0.000 0.463 366 W N 0.000 121.379 121.300 0.132 0.000 2.388 366 W HA 0.000 4.660 4.660 0.000 0.000 0.303 366 W CA 0.000 57.421 57.345 0.127 0.000 1.226 366 W CB 0.000 29.510 29.460 0.084 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535