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 3egj_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMYALTNCK IYTGNDVLVK HAVIINGDKI EAVCPIESLP SEMNVVDLNG DATA SEQUENCE ANLSPGFIDL QLNGCGGVMF NDEITAETID TMHKANLKSG CTSFLPTLIT DATA SEQUENCE SSDENMRQAI AAAREYQAKY PNQSLGLHLE GPYLNVMKKG IHSVDFIRPS DATA SEQUENCE DDTMIDTICA NSDVIAKVTL APENNKPEHI EKLVKAGIVV SIGHTNATYS DATA SEQUENCE EARKSFESGI TFATHLFNAM TPMVGREPGV VGAIYDTPEV YAGIIADGFH DATA SEQUENCE VDYANIRIAH KIKGEKLVLV TDATAPAGAE MDYFIFVGKK VYYRDGKCVD DATA SEQUENCE ENGTLGGSAL TMIEAVQNTV EHVGIALDEA LRMATLYPAK AIGVDEKLGR DATA SEQUENCE IKKGMIANLT VFDRDFNVKA TVVNGQYEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.537 175.510 0.046 0.000 1.280 -1 N CA 0.000 53.075 53.050 0.041 0.000 0.885 -1 N CB 0.000 38.502 38.487 0.026 0.000 1.341 0 A N 2.364 125.211 122.820 0.046 0.000 2.386 0 A HA 0.466 4.786 4.320 0.001 0.000 0.246 0 A C 0.604 178.239 177.584 0.086 0.000 1.089 0 A CA -0.064 52.003 52.037 0.050 0.000 0.790 0 A CB 0.105 19.128 19.000 0.038 0.000 1.042 0 A HN 0.393 nan 8.150 nan 0.000 0.497 1 M N 0.439 120.081 119.600 0.070 0.000 2.198 1 M HA 0.431 4.912 4.480 0.001 0.000 0.315 1 M C -0.481 175.913 176.300 0.157 0.000 1.134 1 M CA 0.215 55.560 55.300 0.075 0.000 1.171 1 M CB 0.089 32.694 32.600 0.009 0.000 1.413 1 M HN 0.740 nan 8.290 nan 0.000 0.467 2 Y N -1.267 119.024 120.300 -0.016 0.000 2.504 2 Y HA 0.817 5.368 4.550 0.001 0.000 0.344 2 Y C -1.539 174.344 175.900 -0.028 0.000 1.023 2 Y CA -1.476 56.605 58.100 -0.032 0.000 1.020 2 Y CB 1.184 39.613 38.460 -0.053 0.000 1.282 2 Y HN 0.757 nan 8.280 nan 0.000 0.454 3 A N 4.415 127.245 122.820 0.016 0.000 2.304 3 A HA 0.675 4.996 4.320 0.001 0.000 0.323 3 A C -1.166 176.423 177.584 0.008 0.000 1.195 3 A CA -0.737 51.262 52.037 -0.063 0.000 0.826 3 A CB 0.686 19.663 19.000 -0.038 0.000 1.184 3 A HN 0.663 nan 8.150 nan 0.000 0.496 4 L N 1.445 122.652 121.223 -0.026 0.000 2.417 4 L HA 0.651 4.991 4.340 0.001 0.000 0.268 4 L C 0.835 177.713 176.870 0.014 0.000 1.158 4 L CA 0.761 55.621 54.840 0.034 0.000 0.819 4 L CB 0.848 42.939 42.059 0.054 0.000 1.112 4 L HN 0.844 nan 8.230 nan 0.000 0.458 5 T N 1.955 116.521 114.554 0.018 0.000 2.840 5 T HA 0.301 4.652 4.350 0.001 0.000 0.317 5 T C -0.666 174.037 174.700 0.005 0.000 1.401 5 T CA -0.688 61.416 62.100 0.006 0.000 1.028 5 T CB 0.916 69.783 68.868 -0.002 0.000 1.317 5 T HN 0.669 nan 8.240 nan 0.000 0.495 6 N N 1.282 119.981 118.700 -0.000 0.000 2.573 6 N HA -0.150 4.590 4.740 0.001 0.000 0.280 6 N C -0.686 174.817 175.510 -0.012 0.000 1.187 6 N CA 1.171 54.218 53.050 -0.006 0.000 0.717 6 N CB -1.760 36.723 38.487 -0.007 0.000 0.899 6 N HN 1.010 nan 8.380 nan 0.000 0.546 7 C N -0.342 118.948 119.300 -0.017 0.000 3.292 7 C HA 0.563 5.023 4.460 0.001 0.000 0.338 7 C C -0.283 174.671 174.990 -0.059 0.000 1.323 7 C CA -1.564 57.431 59.018 -0.038 0.000 1.232 7 C CB 1.218 28.940 27.740 -0.029 0.000 1.517 7 C HN 0.592 nan 8.230 nan 0.000 0.470 8 K N 1.115 121.462 120.400 -0.089 0.000 2.285 8 K HA 0.652 4.972 4.320 0.001 0.000 0.286 8 K C -0.977 175.516 176.600 -0.178 0.000 1.072 8 K CA -0.211 55.978 56.287 -0.164 0.000 0.913 8 K CB 0.417 32.823 32.500 -0.156 0.000 1.067 8 K HN 0.616 nan 8.250 nan 0.000 0.479 9 I N 4.849 125.285 120.570 -0.224 0.000 2.321 9 I HA 0.129 4.300 4.170 0.001 0.000 0.291 9 I C -0.697 175.268 176.117 -0.254 0.000 0.998 9 I CA -0.693 60.530 61.300 -0.128 0.000 1.227 9 I CB 0.717 38.681 38.000 -0.059 0.000 1.368 9 I HN 0.492 nan 8.210 nan 0.000 0.466 10 Y N 4.560 124.862 120.300 0.004 0.000 2.751 10 Y HA 0.091 4.641 4.550 0.000 0.000 0.333 10 Y C 1.853 177.777 175.900 0.040 0.000 1.122 10 Y CA -0.541 57.577 58.100 0.031 0.000 1.367 10 Y CB 0.538 39.046 38.460 0.080 0.000 1.242 10 Y HN 0.673 nan 8.280 nan 0.000 0.505 11 T N -2.126 112.480 114.554 0.088 0.000 3.007 11 T HA 0.096 4.446 4.350 0.001 0.000 0.270 11 T C 1.808 176.564 174.700 0.093 0.000 1.107 11 T CA 1.054 63.199 62.100 0.076 0.000 1.118 11 T CB -0.165 68.723 68.868 0.033 0.000 0.889 11 T HN 0.894 nan 8.240 nan 0.000 0.506 12 G N 1.257 110.126 108.800 0.114 0.000 2.284 12 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 12 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 12 G C 0.991 175.943 174.900 0.087 0.000 1.009 12 G CA 0.253 45.412 45.100 0.097 0.000 0.625 12 G HN 0.511 nan 8.290 nan 0.000 0.501 13 N N 1.112 119.854 118.700 0.071 0.000 2.407 13 N HA 0.223 4.963 4.740 0.001 0.000 0.182 13 N C -0.496 175.037 175.510 0.038 0.000 1.079 13 N CA 1.154 54.240 53.050 0.060 0.000 0.882 13 N CB 0.753 39.269 38.487 0.048 0.000 1.106 13 N HN 0.560 nan 8.380 nan 0.000 0.461 14 D N -0.611 119.798 120.400 0.015 0.000 2.753 14 D HA 0.199 4.840 4.640 0.001 0.000 0.224 14 D C -1.144 175.096 176.300 -0.100 0.000 1.213 14 D CA -0.559 53.419 54.000 -0.037 0.000 0.833 14 D CB 3.011 43.771 40.800 -0.068 0.000 1.607 14 D HN -0.207 nan 8.370 nan 0.000 0.463 15 V N 1.665 121.475 119.914 -0.174 0.000 2.350 15 V HA 0.615 4.736 4.120 0.001 0.000 0.276 15 V C -1.656 174.240 176.094 -0.330 0.000 1.028 15 V CA -0.297 61.777 62.300 -0.378 0.000 0.860 15 V CB 0.557 32.018 31.823 -0.603 0.000 0.990 15 V HN 0.357 nan 8.190 nan 0.000 0.453 16 L N 7.613 128.626 121.223 -0.351 0.000 2.322 16 L HA 0.678 5.018 4.340 0.001 0.000 0.281 16 L C 0.059 176.769 176.870 -0.266 0.000 1.014 16 L CA -0.301 54.318 54.840 -0.368 0.000 0.815 16 L CB 1.855 43.626 42.059 -0.480 0.000 1.247 16 L HN 0.751 nan 8.230 nan 0.000 0.421 17 V N 0.980 120.775 119.914 -0.198 0.000 2.732 17 V HA 0.610 4.730 4.120 0.001 0.000 0.310 17 V C 0.603 176.723 176.094 0.044 0.000 1.053 17 V CA -1.030 61.221 62.300 -0.081 0.000 0.957 17 V CB 1.454 33.236 31.823 -0.068 0.000 1.018 17 V HN 0.772 nan 8.190 nan 0.000 0.452 18 K N 1.376 121.815 120.400 0.064 0.000 3.117 18 K HA -0.199 4.121 4.320 0.001 0.000 0.269 18 K C -0.573 176.150 176.600 0.205 0.000 1.098 18 K CA 1.284 57.631 56.287 0.100 0.000 0.785 18 K CB -1.640 30.906 32.500 0.076 0.000 1.242 18 K HN 1.106 nan 8.250 nan 0.000 0.491 19 H N -1.764 117.280 119.070 -0.042 0.000 2.908 19 H HA 0.809 5.366 4.556 0.001 0.000 0.350 19 H C -0.363 174.944 175.328 -0.036 0.000 1.217 19 H CA -0.552 55.473 56.048 -0.038 0.000 1.168 19 H CB 2.223 31.959 29.762 -0.043 0.000 1.891 19 H HN 0.347 nan 8.280 nan 0.000 0.566 20 A N 0.836 123.689 122.820 0.055 0.000 2.593 20 A HA 0.500 4.821 4.320 0.001 0.000 0.290 20 A C -1.438 176.151 177.584 0.008 0.000 1.126 20 A CA -0.537 51.512 52.037 0.019 0.000 0.695 20 A CB 1.760 20.752 19.000 -0.013 0.000 1.290 20 A HN 0.344 nan 8.150 nan 0.000 0.414 21 V N 1.093 120.999 119.914 -0.013 0.000 2.448 21 V HA 0.707 4.828 4.120 0.001 0.000 0.295 21 V C -0.898 175.138 176.094 -0.096 0.000 1.025 21 V CA -0.580 61.697 62.300 -0.038 0.000 0.859 21 V CB 0.786 32.594 31.823 -0.024 0.000 0.988 21 V HN 0.669 nan 8.190 nan 0.000 0.431 22 I N 7.641 128.152 120.570 -0.098 0.000 2.371 22 I HA 0.416 4.586 4.170 0.001 0.000 0.290 22 I C 0.053 176.058 176.117 -0.187 0.000 1.028 22 I CA -0.198 61.019 61.300 -0.139 0.000 1.345 22 I CB 1.450 39.399 38.000 -0.086 0.000 1.407 22 I HN 0.778 nan 8.210 nan 0.000 0.501 23 I N 5.565 125.928 120.570 -0.345 0.000 2.404 23 I HA 0.415 4.585 4.170 0.001 0.000 0.293 23 I C -0.590 175.392 176.117 -0.226 0.000 0.992 23 I CA -0.087 61.020 61.300 -0.323 0.000 1.149 23 I CB 1.572 39.304 38.000 -0.446 0.000 1.315 23 I HN 0.629 nan 8.210 nan 0.000 0.446 24 N N 5.774 124.416 118.700 -0.097 0.000 2.626 24 N HA 0.470 5.210 4.740 0.001 0.000 0.249 24 N C 0.432 175.948 175.510 0.010 0.000 1.021 24 N CA 0.321 53.354 53.050 -0.028 0.000 0.886 24 N CB 0.989 39.463 38.487 -0.021 0.000 1.149 24 N HN 1.227 nan 8.380 nan 0.000 0.517 25 G N 4.232 113.061 108.800 0.049 0.000 2.557 25 G HA2 -0.372 3.588 3.960 0.001 0.000 0.292 25 G HA3 -0.372 3.588 3.960 0.001 0.000 0.292 25 G C 0.279 175.219 174.900 0.065 0.000 1.162 25 G CA 0.734 45.872 45.100 0.063 0.000 0.964 25 G HN 0.730 nan 8.290 nan 0.000 0.541 26 D N 1.403 121.830 120.400 0.046 0.000 2.342 26 D HA 0.363 5.003 4.640 0.001 0.000 0.221 26 D C 0.737 177.055 176.300 0.030 0.000 1.101 26 D CA 0.514 54.542 54.000 0.046 0.000 0.837 26 D CB 0.354 41.180 40.800 0.043 0.000 0.938 26 D HN 0.539 nan 8.370 nan 0.000 0.508 27 K N -0.066 120.342 120.400 0.014 0.000 2.385 27 K HA 0.541 4.862 4.320 0.001 0.000 0.248 27 K C -0.451 176.137 176.600 -0.021 0.000 0.955 27 K CA -0.725 55.564 56.287 0.003 0.000 0.816 27 K CB 2.652 35.155 32.500 0.005 0.000 1.250 27 K HN -0.091 nan 8.250 nan 0.000 0.434 28 I N 2.263 122.823 120.570 -0.017 0.000 2.474 28 I HA 0.068 4.239 4.170 0.001 0.000 0.287 28 I C 1.138 177.240 176.117 -0.026 0.000 1.048 28 I CA -0.002 61.279 61.300 -0.032 0.000 1.383 28 I CB 1.068 39.059 38.000 -0.014 0.000 1.412 28 I HN 0.670 nan 8.210 nan 0.000 0.531 29 E N 4.080 124.256 120.200 -0.040 0.000 2.175 29 E HA 0.295 4.645 4.350 0.001 0.000 0.195 29 E C 0.064 176.652 176.600 -0.021 0.000 0.934 29 E CA 0.351 56.734 56.400 -0.030 0.000 0.870 29 E CB 0.931 30.606 29.700 -0.041 0.000 0.838 29 E HN 0.750 nan 8.360 nan 0.000 0.474 30 A N 0.185 122.990 122.820 -0.026 0.000 2.606 30 A HA 0.570 4.890 4.320 0.001 0.000 0.293 30 A C -1.371 176.209 177.584 -0.006 0.000 1.082 30 A CA -0.517 51.512 52.037 -0.014 0.000 0.685 30 A CB 1.847 20.835 19.000 -0.019 0.000 1.284 30 A HN -0.074 nan 8.150 nan 0.000 0.408 31 V N 1.073 120.997 119.914 0.016 0.000 2.407 31 V HA 0.586 4.707 4.120 0.001 0.000 0.291 31 V C -0.178 175.958 176.094 0.070 0.000 1.018 31 V CA -0.083 62.245 62.300 0.047 0.000 0.842 31 V CB 0.478 32.337 31.823 0.060 0.000 0.996 31 V HN 1.605 nan 8.190 nan 0.000 0.426 32 C N 4.036 123.351 119.300 0.025 0.000 3.318 32 C HA 0.784 5.245 4.460 0.001 0.000 0.322 32 C C -3.220 171.514 174.990 -0.427 0.000 1.398 32 C CA -2.248 56.700 59.018 -0.115 0.000 1.339 32 C CB 1.940 29.624 27.740 -0.094 0.000 1.668 32 C HN 0.567 nan 8.230 nan 0.000 0.462 33 P HA 0.228 nan 4.420 nan 0.000 0.271 33 P C 1.074 178.173 177.300 -0.335 0.000 1.220 33 P CA 0.085 62.693 63.100 -0.820 0.000 0.768 33 P CB 0.395 31.799 31.700 -0.492 0.000 0.848 34 I N 3.564 124.005 120.570 -0.215 0.000 2.103 34 I HA -0.361 3.810 4.170 0.001 0.000 0.241 34 I C 0.986 177.050 176.117 -0.088 0.000 1.036 34 I CA 1.930 63.171 61.300 -0.100 0.000 1.300 34 I CB -0.194 37.778 38.000 -0.048 0.000 1.010 34 I HN 0.362 nan 8.210 nan 0.000 0.406 35 E N 0.779 120.928 120.200 -0.084 0.000 2.780 35 E HA -0.001 4.350 4.350 0.001 0.000 0.234 35 E C 0.707 177.265 176.600 -0.069 0.000 1.425 35 E CA 0.575 56.937 56.400 -0.063 0.000 1.481 35 E CB -0.589 29.081 29.700 -0.050 0.000 1.357 35 E HN 0.365 nan 8.360 nan 0.000 0.431 36 S N -0.655 114.998 115.700 -0.078 0.000 2.728 36 S HA 0.203 4.673 4.470 0.001 0.000 0.257 36 S C 0.419 174.987 174.600 -0.053 0.000 1.060 36 S CA -0.558 57.601 58.200 -0.068 0.000 1.126 36 S CB 0.293 63.442 63.200 -0.087 0.000 1.099 36 S HN 0.251 nan 8.310 nan 0.000 0.617 37 L N 3.414 124.606 121.223 -0.052 0.000 2.453 37 L HA 0.232 4.572 4.340 0.001 0.000 0.272 37 L C -2.241 174.612 176.870 -0.030 0.000 1.182 37 L CA -1.488 53.329 54.840 -0.040 0.000 0.858 37 L CB -0.364 41.673 42.059 -0.036 0.000 1.120 37 L HN -0.006 nan 8.230 nan 0.000 0.474 38 P HA 0.073 nan 4.420 nan 0.000 0.269 38 P C 0.498 177.789 177.300 -0.015 0.000 1.217 38 P CA -0.195 62.894 63.100 -0.018 0.000 0.783 38 P CB 0.644 32.335 31.700 -0.014 0.000 0.898 39 S N 0.900 116.592 115.700 -0.013 0.000 2.404 39 S HA -0.228 4.242 4.470 0.001 0.000 0.230 39 S C 0.590 175.184 174.600 -0.010 0.000 1.046 39 S CA 1.761 59.954 58.200 -0.012 0.000 1.135 39 S CB -0.714 62.480 63.200 -0.010 0.000 1.056 39 S HN 0.624 nan 8.310 nan 0.000 0.426 40 E N 0.801 120.996 120.200 -0.007 0.000 2.598 40 E HA 0.333 4.683 4.350 0.001 0.000 0.233 40 E C -0.414 176.185 176.600 -0.002 0.000 1.173 40 E CA -0.216 56.180 56.400 -0.005 0.000 1.473 40 E CB 0.111 29.808 29.700 -0.005 0.000 1.398 40 E HN 0.407 nan 8.360 nan 0.000 0.431 41 M N 1.362 120.961 119.600 -0.002 0.000 2.184 41 M HA 0.158 4.638 4.480 0.001 0.000 0.351 41 M C -0.219 176.087 176.300 0.011 0.000 1.395 41 M CA -0.309 54.994 55.300 0.004 0.000 1.117 41 M CB 0.498 33.096 32.600 -0.003 0.000 1.708 41 M HN -0.118 nan 8.290 nan 0.000 0.468 42 N N 3.526 122.241 118.700 0.025 0.000 2.357 42 N HA 0.176 4.917 4.740 0.001 0.000 0.257 42 N C -1.190 174.347 175.510 0.046 0.000 1.250 42 N CA 0.324 53.392 53.050 0.031 0.000 0.862 42 N CB 0.469 38.987 38.487 0.051 0.000 1.066 42 N HN 0.627 nan 8.380 nan 0.000 0.468 43 V N 1.065 120.991 119.914 0.019 0.000 2.876 43 V HA 0.704 4.825 4.120 0.001 0.000 0.312 43 V C -0.802 175.286 176.094 -0.011 0.000 1.085 43 V CA -0.767 61.545 62.300 0.020 0.000 0.945 43 V CB 2.127 33.950 31.823 0.001 0.000 1.017 43 V HN 0.185 nan 8.190 nan 0.000 0.428 44 V N 4.211 124.123 119.914 -0.003 0.000 2.349 44 V HA 0.416 4.536 4.120 0.001 0.000 0.284 44 V C -0.212 175.865 176.094 -0.029 0.000 1.014 44 V CA -0.332 61.927 62.300 -0.068 0.000 0.826 44 V CB 1.081 32.802 31.823 -0.170 0.000 1.009 44 V HN 1.047 nan 8.190 nan 0.000 0.431 45 D N 4.730 125.113 120.400 -0.028 0.000 2.358 45 D HA 0.139 4.780 4.640 0.001 0.000 0.258 45 D C 0.579 176.882 176.300 0.006 0.000 1.223 45 D CA -0.080 53.915 54.000 -0.009 0.000 0.886 45 D CB 1.430 42.223 40.800 -0.012 0.000 1.120 45 D HN 0.528 nan 8.370 nan 0.000 0.482 46 L N 3.901 125.134 121.223 0.017 0.000 2.653 46 L HA 0.016 4.356 4.340 0.001 0.000 0.232 46 L C 0.967 177.842 176.870 0.009 0.000 1.169 46 L CA -0.271 54.588 54.840 0.031 0.000 0.951 46 L CB -0.833 41.250 42.059 0.040 0.000 1.181 46 L HN 0.500 nan 8.230 nan 0.000 0.460 47 N N 1.787 120.488 118.700 0.002 0.000 2.716 47 N HA -0.237 4.504 4.740 0.001 0.000 0.250 47 N C 1.052 176.552 175.510 -0.017 0.000 1.033 47 N CA 0.965 54.012 53.050 -0.005 0.000 0.727 47 N CB -0.963 37.525 38.487 0.001 0.000 0.950 47 N HN 0.644 nan 8.380 nan 0.000 0.541 48 G N -2.576 106.211 108.800 -0.022 0.000 2.175 48 G HA2 -0.160 3.801 3.960 0.001 0.000 0.265 48 G HA3 -0.160 3.801 3.960 0.001 0.000 0.265 48 G C 0.623 175.488 174.900 -0.059 0.000 0.979 48 G CA 1.176 46.255 45.100 -0.035 0.000 0.663 48 G HN 1.337 nan 8.290 nan 0.000 0.533 49 A N -0.308 122.471 122.820 -0.068 0.000 2.281 49 A HA 0.563 4.883 4.320 0.001 0.000 0.271 49 A C 0.660 178.128 177.584 -0.193 0.000 1.196 49 A CA 0.225 52.185 52.037 -0.128 0.000 0.807 49 A CB 0.177 19.113 19.000 -0.107 0.000 1.138 49 A HN 0.420 nan 8.150 nan 0.000 0.506 50 N N -0.659 117.798 118.700 -0.406 0.000 2.456 50 N HA 0.461 5.201 4.740 0.001 0.000 0.288 50 N C -1.373 173.893 175.510 -0.407 0.000 1.059 50 N CA -0.259 52.489 53.050 -0.503 0.000 0.946 50 N CB 1.608 39.425 38.487 -1.117 0.000 1.150 50 N HN 0.433 nan 8.380 nan 0.000 0.479 51 L N 1.636 122.805 121.223 -0.090 0.000 2.343 51 L HA 0.430 4.771 4.340 0.001 0.000 0.278 51 L C -0.219 176.767 176.870 0.194 0.000 0.996 51 L CA -0.267 54.594 54.840 0.035 0.000 0.831 51 L CB 0.876 42.959 42.059 0.039 0.000 1.232 51 L HN 0.653 nan 8.230 nan 0.000 0.413 52 S N 4.471 120.315 115.700 0.240 0.000 2.671 52 S HA 0.852 5.322 4.470 0.001 0.000 0.299 52 S C -2.937 171.778 174.600 0.192 0.000 1.116 52 S CA -1.711 56.668 58.200 0.298 0.000 0.912 52 S CB 1.825 65.301 63.200 0.460 0.000 1.130 52 S HN 0.383 nan 8.310 nan 0.000 0.501 53 P HA 0.238 nan 4.420 nan 0.000 0.268 53 P C 0.375 177.722 177.300 0.079 0.000 1.208 53 P CA 0.210 63.381 63.100 0.119 0.000 0.777 53 P CB -0.062 31.715 31.700 0.127 0.000 0.875 54 G N 1.628 110.419 108.800 -0.016 0.000 2.484 54 G HA2 0.167 4.127 3.960 0.001 0.000 0.235 54 G HA3 0.167 4.127 3.960 0.001 0.000 0.235 54 G C -0.541 174.378 174.900 0.031 0.000 1.282 54 G CA -0.302 44.702 45.100 -0.161 0.000 0.857 54 G HN 0.212 nan 8.290 nan 0.000 0.571 55 F N 0.391 120.353 119.950 0.019 0.000 2.471 55 F HA 0.336 4.864 4.527 0.001 0.000 0.353 55 F C 0.931 176.753 175.800 0.035 0.000 1.113 55 F CA -1.247 56.759 58.000 0.009 0.000 1.262 55 F CB 0.572 39.557 39.000 -0.025 0.000 1.146 55 F HN 0.167 nan 8.300 nan 0.000 0.578 56 I N 2.748 123.472 120.570 0.255 0.000 2.359 56 I HA 0.167 4.338 4.170 0.001 0.000 0.284 56 I C -0.364 175.851 176.117 0.164 0.000 1.018 56 I CA -0.640 60.772 61.300 0.185 0.000 1.173 56 I CB 0.976 39.062 38.000 0.142 0.000 1.326 56 I HN 0.357 nan 8.210 nan 0.000 0.462 57 D N 6.705 127.209 120.400 0.173 0.000 2.339 57 D HA 0.224 4.864 4.640 0.001 0.000 0.241 57 D C 0.787 177.174 176.300 0.144 0.000 1.183 57 D CA -0.008 54.079 54.000 0.145 0.000 0.859 57 D CB 1.303 42.176 40.800 0.121 0.000 1.067 57 D HN 0.469 nan 8.370 nan 0.000 0.484 58 L N 2.488 123.779 121.223 0.113 0.000 2.554 58 L HA 0.088 4.429 4.340 0.001 0.000 0.226 58 L C 0.938 177.844 176.870 0.061 0.000 1.137 58 L CA 0.338 55.219 54.840 0.070 0.000 0.863 58 L CB 0.001 42.064 42.059 0.007 0.000 0.985 58 L HN 0.376 nan 8.230 nan 0.000 0.451 59 Q N 1.332 121.156 119.800 0.041 0.000 2.295 59 Q HA 0.451 4.792 4.340 0.001 0.000 0.259 59 Q C -1.855 174.139 176.000 -0.010 0.000 0.966 59 Q CA -0.455 55.306 55.803 -0.071 0.000 0.763 59 Q CB 1.973 30.661 28.738 -0.085 0.000 1.283 59 Q HN 0.017 nan 8.270 nan 0.000 0.445 60 L N 4.690 125.907 121.223 -0.010 0.000 2.596 60 L HA 0.440 4.780 4.340 0.001 0.000 0.265 60 L C -0.733 176.150 176.870 0.022 0.000 0.962 60 L CA 0.011 54.861 54.840 0.016 0.000 0.891 60 L CB 1.563 43.656 42.059 0.056 0.000 1.248 60 L HN 0.742 nan 8.230 nan 0.000 0.410 61 N N 3.079 121.785 118.700 0.010 0.000 2.416 61 N HA 0.288 5.029 4.740 0.001 0.000 0.177 61 N C 0.601 176.106 175.510 -0.009 0.000 1.036 61 N CA 0.803 53.877 53.050 0.039 0.000 0.901 61 N CB 0.919 39.443 38.487 0.063 0.000 0.976 61 N HN 0.761 nan 8.380 nan 0.000 0.444 62 G N -0.077 108.666 108.800 -0.096 0.000 2.361 62 G HA2 0.300 4.260 3.960 0.001 0.000 0.305 62 G HA3 0.300 4.260 3.960 0.001 0.000 0.305 62 G C -1.127 173.632 174.900 -0.235 0.000 1.367 62 G CA -0.551 44.463 45.100 -0.143 0.000 0.951 62 G HN 0.360 nan 8.290 nan 0.000 0.615 63 C N -3.557 115.596 119.300 -0.246 0.000 3.270 63 C HA 0.816 5.276 4.460 0.001 0.000 0.328 63 C C 1.669 176.527 174.990 -0.220 0.000 1.458 63 C CA 0.704 59.564 59.018 -0.263 0.000 1.138 63 C CB 0.872 28.469 27.740 -0.239 0.000 1.639 63 C HN 3.045 nan 8.230 nan 0.000 0.410 64 G N 0.169 108.854 108.800 -0.191 0.000 2.269 64 G HA2 0.257 4.217 3.960 0.001 0.000 0.277 64 G HA3 0.257 4.217 3.960 0.001 0.000 0.277 64 G C 1.862 176.682 174.900 -0.134 0.000 1.008 64 G CA 1.989 47.001 45.100 -0.147 0.000 0.774 64 G HN 3.251 nan 8.290 nan 0.000 0.511 65 G N -3.164 105.531 108.800 -0.175 0.000 2.199 65 G HA2 0.040 4.001 3.960 0.001 0.000 0.254 65 G HA3 0.040 4.001 3.960 0.001 0.000 0.254 65 G C 0.809 175.607 174.900 -0.170 0.000 0.982 65 G CA 1.242 46.243 45.100 -0.166 0.000 0.632 65 G HN 2.233 nan 8.290 nan 0.000 0.529 66 V N -2.057 117.758 119.914 -0.166 0.000 2.975 66 V HA 0.926 5.047 4.120 0.001 0.000 0.318 66 V C 0.345 176.340 176.094 -0.165 0.000 1.077 66 V CA -1.347 60.875 62.300 -0.131 0.000 1.000 66 V CB 1.943 33.727 31.823 -0.066 0.000 1.066 66 V HN 0.168 nan 8.190 nan 0.000 0.452 67 M N 2.332 121.867 119.600 -0.108 0.000 2.142 67 M HA 0.376 4.856 4.480 0.001 0.000 0.299 67 M C 0.109 176.431 176.300 0.037 0.000 0.960 67 M CA -0.483 54.761 55.300 -0.093 0.000 0.920 67 M CB 1.549 34.066 32.600 -0.138 0.000 1.541 67 M HN 0.898 nan 8.290 nan 0.000 0.429 68 F N 3.566 123.461 119.950 -0.092 0.000 2.147 68 F HA -0.246 4.281 4.527 0.001 0.000 0.301 68 F C 1.403 177.176 175.800 -0.045 0.000 1.084 68 F CA 2.129 60.096 58.000 -0.056 0.000 1.268 68 F CB -0.179 38.799 39.000 -0.036 0.000 1.009 68 F HN 0.651 nan 8.300 nan 0.000 0.486 69 N N 0.332 118.961 118.700 -0.119 0.000 2.223 69 N HA -0.147 4.594 4.740 0.001 0.000 0.185 69 N C 1.356 176.763 175.510 -0.172 0.000 1.016 69 N CA 1.464 54.398 53.050 -0.194 0.000 0.863 69 N CB -0.262 38.187 38.487 -0.063 0.000 0.983 69 N HN 0.360 nan 8.380 nan 0.000 0.429 70 D N 0.424 120.762 120.400 -0.103 0.000 2.121 70 D HA -0.045 4.596 4.640 0.001 0.000 0.209 70 D C 0.348 176.592 176.300 -0.094 0.000 0.981 70 D CA 0.870 54.822 54.000 -0.080 0.000 0.875 70 D CB -0.444 40.330 40.800 -0.044 0.000 1.016 70 D HN 0.071 nan 8.370 nan 0.000 0.452 71 E N 1.033 121.197 120.200 -0.061 0.000 1.856 71 E HA 0.174 4.525 4.350 0.001 0.000 0.263 71 E C -0.098 176.467 176.600 -0.058 0.000 1.137 71 E CA -0.146 56.233 56.400 -0.035 0.000 1.007 71 E CB -0.037 29.670 29.700 0.012 0.000 1.117 71 E HN 0.340 nan 8.360 nan 0.000 0.438 72 I N 2.354 122.809 120.570 -0.191 0.000 2.280 72 I HA 0.004 4.175 4.170 0.001 0.000 0.287 72 I C 0.879 176.965 176.117 -0.051 0.000 1.121 72 I CA 0.154 61.212 61.300 -0.404 0.000 1.798 72 I CB -0.156 37.530 38.000 -0.523 0.000 1.489 72 I HN 0.025 nan 8.210 nan 0.000 0.805 73 T N 1.358 116.015 114.554 0.172 0.000 2.916 73 T HA 0.585 4.936 4.350 0.001 0.000 0.292 73 T C 1.129 175.973 174.700 0.240 0.000 1.064 73 T CA -0.022 62.184 62.100 0.177 0.000 1.011 73 T CB 1.898 70.825 68.868 0.097 0.000 1.152 73 T HN 0.344 nan 8.240 nan 0.000 0.510 74 A N 1.249 124.171 122.820 0.171 0.000 1.978 74 A HA -0.052 4.268 4.320 0.001 0.000 0.220 74 A C 2.045 179.713 177.584 0.141 0.000 1.170 74 A CA 2.031 54.163 52.037 0.158 0.000 0.636 74 A CB -0.798 18.315 19.000 0.189 0.000 0.810 74 A HN 0.926 nan 8.150 nan 0.000 0.448 75 E N -0.783 119.496 120.200 0.131 0.000 2.152 75 E HA -0.113 4.238 4.350 0.001 0.000 0.192 75 E C 1.919 178.561 176.600 0.069 0.000 0.983 75 E CA 1.337 57.806 56.400 0.116 0.000 0.818 75 E CB -0.079 29.679 29.700 0.097 0.000 0.758 75 E HN 0.616 nan 8.360 nan 0.000 0.467 76 T N 1.670 116.268 114.554 0.074 0.000 2.665 76 T HA -0.191 4.160 4.350 0.001 0.000 0.268 76 T C 1.958 176.639 174.700 -0.032 0.000 1.035 76 T CA 1.469 63.606 62.100 0.061 0.000 1.151 76 T CB -0.268 68.709 68.868 0.182 0.000 0.862 76 T HN 0.173 nan 8.240 nan 0.000 0.438 77 I N 1.286 121.767 120.570 -0.148 0.000 2.091 77 I HA -0.252 3.918 4.170 0.001 0.000 0.239 77 I C 2.518 178.467 176.117 -0.280 0.000 1.061 77 I CA 1.844 62.926 61.300 -0.363 0.000 1.317 77 I CB -0.520 37.028 38.000 -0.753 0.000 1.031 77 I HN 0.246 nan 8.210 nan 0.000 0.401 78 D N 0.345 120.615 120.400 -0.217 0.000 2.126 78 D HA -0.292 4.349 4.640 0.001 0.000 0.190 78 D C 2.193 178.540 176.300 0.078 0.000 1.001 78 D CA 2.542 56.609 54.000 0.112 0.000 0.841 78 D CB -0.079 40.879 40.800 0.263 0.000 0.949 78 D HN 0.370 nan 8.370 nan 0.000 0.446 79 T N -1.301 113.265 114.554 0.020 0.000 2.777 79 T HA -0.192 4.159 4.350 0.001 0.000 0.266 79 T C 2.124 176.779 174.700 -0.075 0.000 1.040 79 T CA 1.977 64.069 62.100 -0.013 0.000 1.141 79 T CB -0.404 68.454 68.868 -0.018 0.000 0.868 79 T HN 0.217 nan 8.240 nan 0.000 0.444 80 M N 0.188 119.721 119.600 -0.112 0.000 2.106 80 M HA -0.101 4.379 4.480 0.001 0.000 0.259 80 M C 2.327 178.408 176.300 -0.365 0.000 1.068 80 M CA 2.381 57.536 55.300 -0.241 0.000 1.100 80 M CB -1.013 31.425 32.600 -0.269 0.000 1.351 80 M HN 0.464 nan 8.290 nan 0.000 0.404 81 H N 1.780 120.669 119.070 -0.301 0.000 2.289 81 H HA -0.164 4.392 4.556 0.001 0.000 0.296 81 H C 1.976 177.192 175.328 -0.186 0.000 1.091 81 H CA 2.617 58.526 56.048 -0.231 0.000 1.274 81 H CB -0.030 29.801 29.762 0.114 0.000 1.364 81 H HN 0.392 nan 8.280 nan 0.000 0.490 82 K N -0.004 120.295 120.400 -0.168 0.000 2.097 82 K HA -0.019 4.302 4.320 0.001 0.000 0.205 82 K C 2.471 178.935 176.600 -0.226 0.000 1.050 82 K CA 1.054 57.222 56.287 -0.200 0.000 0.938 82 K CB -0.311 32.146 32.500 -0.072 0.000 0.718 82 K HN 0.327 nan 8.250 nan 0.000 0.442 83 A N 2.707 125.400 122.820 -0.211 0.000 1.883 83 A HA -0.229 4.092 4.320 0.001 0.000 0.217 83 A C 1.919 179.354 177.584 -0.248 0.000 1.186 83 A CA 1.847 53.763 52.037 -0.202 0.000 0.624 83 A CB -0.640 18.246 19.000 -0.191 0.000 0.822 83 A HN 0.310 nan 8.150 nan 0.000 0.444 84 N N 0.447 118.934 118.700 -0.355 0.000 2.036 84 N HA -0.172 4.568 4.740 0.001 0.000 0.195 84 N C 1.617 176.960 175.510 -0.279 0.000 1.037 84 N CA 1.707 54.548 53.050 -0.349 0.000 0.855 84 N CB -0.735 37.461 38.487 -0.485 0.000 1.033 84 N HN 0.536 nan 8.380 nan 0.000 0.423 85 L N 0.689 121.707 121.223 -0.343 0.000 2.137 85 L HA -0.173 4.167 4.340 0.001 0.000 0.213 85 L C 1.552 178.306 176.870 -0.194 0.000 1.085 85 L CA 1.236 55.907 54.840 -0.282 0.000 0.760 85 L CB -0.398 41.481 42.059 -0.300 0.000 0.893 85 L HN 0.132 nan 8.230 nan 0.000 0.434 86 K N -0.139 120.164 120.400 -0.161 0.000 2.591 86 K HA 0.004 4.324 4.320 0.001 0.000 0.197 86 K C 0.820 177.374 176.600 -0.076 0.000 1.026 86 K CA 0.669 56.892 56.287 -0.106 0.000 1.127 86 K CB 0.045 32.493 32.500 -0.086 0.000 0.871 86 K HN 0.371 nan 8.250 nan 0.000 0.507 87 S N -2.756 112.892 115.700 -0.088 0.000 3.041 87 S HA 0.221 4.692 4.470 0.001 0.000 0.244 87 S C 0.794 175.372 174.600 -0.035 0.000 0.837 87 S CA -0.251 57.932 58.200 -0.029 0.000 1.206 87 S CB 0.688 63.881 63.200 -0.011 0.000 1.218 87 S HN 0.275 nan 8.310 nan 0.000 0.591 88 G N 0.753 109.455 108.800 -0.163 0.000 2.143 88 G HA2 -0.280 3.680 3.960 0.001 0.000 0.249 88 G HA3 -0.280 3.680 3.960 0.001 0.000 0.249 88 G C 0.305 174.909 174.900 -0.493 0.000 0.981 88 G CA -0.122 44.747 45.100 -0.385 0.000 0.665 88 G HN 1.147 nan 8.290 nan 0.000 0.528 89 C N 2.300 121.484 119.300 -0.195 0.000 2.373 89 C HA 0.695 5.156 4.460 0.001 0.000 0.354 89 C C 2.002 176.916 174.990 -0.125 0.000 1.249 89 C CA 0.840 59.809 59.018 -0.082 0.000 1.784 89 C CB -0.208 27.508 27.740 -0.041 0.000 2.408 89 C HN 0.744 nan 8.230 nan 0.000 0.542 90 T N 1.390 115.924 114.554 -0.033 0.000 3.001 90 T HA 0.275 4.625 4.350 0.001 0.000 0.251 90 T C 0.394 175.242 174.700 0.247 0.000 1.040 90 T CA -0.018 62.102 62.100 0.034 0.000 0.985 90 T CB 0.024 68.904 68.868 0.020 0.000 1.011 90 T HN 0.596 nan 8.240 nan 0.000 0.509 91 S N 0.760 116.625 115.700 0.274 0.000 2.537 91 S HA 0.766 5.236 4.470 0.001 0.000 0.270 91 S C -1.368 173.493 174.600 0.436 0.000 1.142 91 S CA -1.094 57.331 58.200 0.373 0.000 0.870 91 S CB 1.886 65.204 63.200 0.196 0.000 1.112 91 S HN 0.599 nan 8.310 nan 0.000 0.466 92 F N -0.643 119.334 119.950 0.044 0.000 2.773 92 F HA 0.655 5.183 4.527 0.001 0.000 0.314 92 F C -2.285 173.502 175.800 -0.022 0.000 1.160 92 F CA -1.529 56.474 58.000 0.006 0.000 0.920 92 F CB 0.931 39.921 39.000 -0.018 0.000 1.323 92 F HN 0.347 nan 8.300 nan 0.000 0.457 93 L N 3.097 124.312 121.223 -0.014 0.000 2.297 93 L HA 0.407 4.748 4.340 0.001 0.000 0.277 93 L C -2.441 174.383 176.870 -0.077 0.000 1.040 93 L CA -1.922 52.842 54.840 -0.126 0.000 0.867 93 L CB 1.115 43.178 42.059 0.007 0.000 1.244 93 L HN 0.274 nan 8.230 nan 0.000 0.433 94 P HA -0.045 nan 4.420 nan 0.000 0.255 94 P C 0.006 177.277 177.300 -0.048 0.000 1.173 94 P CA 0.330 63.271 63.100 -0.266 0.000 0.780 94 P CB 0.232 31.484 31.700 -0.746 0.000 0.758 95 T N 3.097 117.699 114.554 0.081 0.000 2.794 95 T HA 0.441 4.791 4.350 0.001 0.000 0.280 95 T C -0.497 174.355 174.700 0.253 0.000 0.987 95 T CA -0.915 61.265 62.100 0.134 0.000 0.993 95 T CB 0.796 69.596 68.868 -0.113 0.000 0.939 95 T HN 0.208 nan 8.240 nan 0.000 0.449 96 L N 7.219 128.590 121.223 0.247 0.000 2.319 96 L HA 0.548 4.888 4.340 0.001 0.000 0.281 96 L C -0.026 176.873 176.870 0.049 0.000 1.005 96 L CA -1.029 53.898 54.840 0.146 0.000 0.828 96 L CB 0.820 42.935 42.059 0.094 0.000 1.227 96 L HN 0.928 nan 8.230 nan 0.000 0.415 97 I N 2.043 122.610 120.570 -0.005 0.000 3.110 97 I HA 0.357 4.527 4.170 0.001 0.000 0.314 97 I C 0.655 176.686 176.117 -0.143 0.000 1.020 97 I CA -0.476 60.764 61.300 -0.100 0.000 1.169 97 I CB 1.535 39.371 38.000 -0.273 0.000 1.437 97 I HN 0.737 nan 8.210 nan 0.000 0.595 98 T N 2.395 116.848 114.554 -0.169 0.000 2.822 98 T HA 0.313 4.664 4.350 0.001 0.000 0.288 98 T C 0.057 174.693 174.700 -0.106 0.000 0.991 98 T CA 0.280 62.319 62.100 -0.102 0.000 1.176 98 T CB -0.598 68.269 68.868 -0.002 0.000 0.951 98 T HN 0.927 nan 8.240 nan 0.000 0.526 99 S N 2.602 118.189 115.700 -0.188 0.000 2.757 99 S HA 0.644 5.114 4.470 0.001 0.000 0.285 99 S C -0.236 174.006 174.600 -0.596 0.000 1.196 99 S CA -0.699 57.247 58.200 -0.424 0.000 0.856 99 S CB 0.528 63.498 63.200 -0.382 0.000 1.212 99 S HN 1.305 nan 8.310 nan 0.000 0.516 100 S N 0.382 115.502 115.700 -0.968 0.000 2.568 100 S HA 0.160 4.631 4.470 0.001 0.000 0.282 100 S C 0.224 174.654 174.600 -0.282 0.000 1.338 100 S CA -0.042 57.768 58.200 -0.650 0.000 1.045 100 S CB -0.126 62.722 63.200 -0.587 0.000 0.873 100 S HN 0.589 nan 8.310 nan 0.000 0.516 101 D N 1.203 121.525 120.400 -0.130 0.000 2.203 101 D HA -0.159 4.481 4.640 0.001 0.000 0.199 101 D C 1.664 177.913 176.300 -0.085 0.000 0.997 101 D CA 1.820 55.780 54.000 -0.067 0.000 0.863 101 D CB -0.195 40.603 40.800 -0.003 0.000 0.928 101 D HN 0.894 nan 8.370 nan 0.000 0.458 102 E N -0.348 119.789 120.200 -0.105 0.000 2.158 102 E HA -0.108 4.242 4.350 0.001 0.000 0.191 102 E C 1.646 178.173 176.600 -0.123 0.000 0.982 102 E CA 0.406 56.750 56.400 -0.093 0.000 0.823 102 E CB 0.175 29.826 29.700 -0.080 0.000 0.766 102 E HN 0.070 nan 8.360 nan 0.000 0.468 103 N N 0.176 118.767 118.700 -0.182 0.000 2.120 103 N HA -0.144 4.597 4.740 0.001 0.000 0.188 103 N C 1.644 177.047 175.510 -0.178 0.000 1.024 103 N CA 1.305 54.230 53.050 -0.209 0.000 0.852 103 N CB -0.065 38.252 38.487 -0.284 0.000 1.003 103 N HN 0.217 nan 8.380 nan 0.000 0.424 104 M N -0.288 119.221 119.600 -0.151 0.000 2.117 104 M HA -0.097 4.384 4.480 0.001 0.000 0.262 104 M C 2.125 178.386 176.300 -0.066 0.000 1.065 104 M CA 1.239 56.477 55.300 -0.104 0.000 1.114 104 M CB -0.170 32.376 32.600 -0.090 0.000 1.361 104 M HN 0.042 nan 8.290 nan 0.000 0.408 105 R N 0.560 121.022 120.500 -0.062 0.000 2.120 105 R HA -0.163 4.178 4.340 0.001 0.000 0.234 105 R C 2.316 178.597 176.300 -0.032 0.000 1.123 105 R CA 1.551 57.628 56.100 -0.037 0.000 0.975 105 R CB -0.073 30.208 30.300 -0.033 0.000 0.866 105 R HN 0.581 nan 8.270 nan 0.000 0.446 106 Q N -1.490 118.278 119.800 -0.053 0.000 2.354 106 Q HA 0.100 4.440 4.340 0.001 0.000 0.203 106 Q C 1.719 177.710 176.000 -0.014 0.000 0.933 106 Q CA 0.898 56.677 55.803 -0.040 0.000 0.901 106 Q CB 0.189 28.889 28.738 -0.064 0.000 1.007 106 Q HN 0.213 nan 8.270 nan 0.000 0.495 107 A N 1.738 124.541 122.820 -0.028 0.000 1.929 107 A HA -0.027 4.293 4.320 0.001 0.000 0.216 107 A C 2.102 179.767 177.584 0.135 0.000 1.176 107 A CA 0.589 52.678 52.037 0.086 0.000 0.628 107 A CB -0.528 18.497 19.000 0.042 0.000 0.816 107 A HN 0.302 nan 8.150 nan 0.000 0.444 108 I N 0.021 120.626 120.570 0.059 0.000 2.113 108 I HA -0.391 3.779 4.170 0.001 0.000 0.242 108 I C 2.970 179.116 176.117 0.047 0.000 1.064 108 I CA 1.471 62.797 61.300 0.043 0.000 1.320 108 I CB -0.240 37.770 38.000 0.016 0.000 1.028 108 I HN 0.382 nan 8.210 nan 0.000 0.406 109 A N 0.287 123.132 122.820 0.042 0.000 1.873 109 A HA -0.138 4.183 4.320 0.001 0.000 0.215 109 A C 2.533 180.160 177.584 0.072 0.000 1.186 109 A CA 1.750 53.812 52.037 0.042 0.000 0.616 109 A CB -1.018 17.999 19.000 0.027 0.000 0.823 109 A HN 0.444 nan 8.150 nan 0.000 0.442 110 A N -0.078 122.808 122.820 0.110 0.000 1.917 110 A HA 0.060 4.380 4.320 0.001 0.000 0.219 110 A C 2.503 180.169 177.584 0.137 0.000 1.182 110 A CA 2.472 54.604 52.037 0.158 0.000 0.633 110 A CB -1.041 18.131 19.000 0.287 0.000 0.819 110 A HN 1.077 nan 8.150 nan 0.000 0.448 111 A N -0.503 122.384 122.820 0.112 0.000 1.873 111 A HA -0.119 4.202 4.320 0.001 0.000 0.215 111 A C 2.225 179.854 177.584 0.075 0.000 1.186 111 A CA 1.731 53.800 52.037 0.054 0.000 0.616 111 A CB -0.525 18.483 19.000 0.014 0.000 0.823 111 A HN 0.561 nan 8.150 nan 0.000 0.442 112 R N -0.174 120.358 120.500 0.054 0.000 2.103 112 R HA -0.215 4.125 4.340 0.001 0.000 0.242 112 R C 2.194 178.513 176.300 0.032 0.000 1.142 112 R CA 2.013 58.132 56.100 0.031 0.000 0.960 112 R CB -0.315 29.996 30.300 0.020 0.000 0.858 112 R HN 0.713 nan 8.270 nan 0.000 0.439 113 E N -0.917 119.316 120.200 0.055 0.000 2.051 113 E HA -0.248 4.102 4.350 0.001 0.000 0.192 113 E C 1.743 178.370 176.600 0.045 0.000 0.991 113 E CA 1.378 57.804 56.400 0.043 0.000 0.799 113 E CB -0.219 29.521 29.700 0.067 0.000 0.748 113 E HN 0.450 nan 8.360 nan 0.000 0.449 114 Y N 1.783 122.074 120.300 -0.016 0.000 2.114 114 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 114 Y C 2.219 178.107 175.900 -0.021 0.000 1.143 114 Y CA 2.297 60.401 58.100 0.006 0.000 1.135 114 Y CB -0.028 38.442 38.460 0.017 0.000 0.980 114 Y HN 0.101 nan 8.280 nan 0.000 0.499 115 Q N -0.535 119.297 119.800 0.053 0.000 2.444 115 Q HA 0.147 4.488 4.340 0.001 0.000 0.206 115 Q C 1.888 177.828 176.000 -0.099 0.000 0.948 115 Q CA 0.550 56.329 55.803 -0.039 0.000 0.946 115 Q CB -0.069 28.684 28.738 0.026 0.000 1.027 115 Q HN 0.478 nan 8.270 nan 0.000 0.513 116 A N 2.097 124.849 122.820 -0.114 0.000 1.874 116 A HA -0.115 4.206 4.320 0.001 0.000 0.214 116 A C 2.101 179.552 177.584 -0.221 0.000 1.189 116 A CA 1.255 53.215 52.037 -0.128 0.000 0.615 116 A CB -0.236 18.706 19.000 -0.098 0.000 0.830 116 A HN 0.234 nan 8.150 nan 0.000 0.443 117 K N -1.950 118.240 120.400 -0.351 0.000 2.026 117 K HA -0.093 4.228 4.320 0.001 0.000 0.208 117 K C -0.702 175.389 176.600 -0.849 0.000 1.048 117 K CA 1.086 56.986 56.287 -0.645 0.000 0.929 117 K CB -0.131 31.860 32.500 -0.847 0.000 0.713 117 K HN 0.510 nan 8.250 nan 0.000 0.439 118 Y N 0.017 120.081 120.300 -0.394 0.000 2.406 118 Y HA 0.367 4.918 4.550 0.001 0.000 0.340 118 Y C -2.414 173.328 175.900 -0.264 0.000 0.975 118 Y CA -3.208 54.670 58.100 -0.369 0.000 1.056 118 Y CB 1.752 39.865 38.460 -0.579 0.000 1.210 118 Y HN 0.036 nan 8.280 nan 0.000 0.448 119 P HA 0.264 nan 4.420 nan 0.000 0.285 119 P C -0.505 176.804 177.300 0.015 0.000 1.280 119 P CA -0.541 62.554 63.100 -0.008 0.000 0.862 119 P CB 1.206 32.901 31.700 -0.008 0.000 1.153 120 N N -0.945 117.766 118.700 0.018 0.000 2.713 120 N HA -0.182 4.559 4.740 0.001 0.000 0.251 120 N C 0.713 176.264 175.510 0.068 0.000 1.117 120 N CA 1.101 54.174 53.050 0.039 0.000 0.770 120 N CB -1.351 37.165 38.487 0.049 0.000 1.137 120 N HN 0.599 nan 8.380 nan 0.000 0.566 121 Q N -0.524 119.310 119.800 0.057 0.000 2.514 121 Q HA 0.162 4.503 4.340 0.001 0.000 0.191 121 Q C 0.636 176.656 176.000 0.032 0.000 0.968 121 Q CA 0.261 56.138 55.803 0.122 0.000 0.852 121 Q CB 0.027 28.713 28.738 -0.085 0.000 1.051 121 Q HN 0.230 nan 8.270 nan 0.000 0.604 122 S N 1.192 116.817 115.700 -0.126 0.000 2.499 122 S HA 0.268 4.739 4.470 0.001 0.000 0.275 122 S C -0.151 174.318 174.600 -0.217 0.000 1.257 122 S CA -0.536 57.344 58.200 -0.534 0.000 1.050 122 S CB 0.335 63.176 63.200 -0.598 0.000 0.937 122 S HN 0.235 nan 8.310 nan 0.000 0.490 123 L N 4.543 125.639 121.223 -0.213 0.000 3.094 123 L HA 0.698 5.039 4.340 0.001 0.000 0.254 123 L C 0.863 177.670 176.870 -0.105 0.000 1.298 123 L CA 0.109 54.886 54.840 -0.104 0.000 1.050 123 L CB -0.151 41.873 42.059 -0.058 0.000 1.420 123 L HN 1.007 nan 8.230 nan 0.000 0.548 124 G N -0.663 108.059 108.800 -0.130 0.000 2.428 124 G HA2 0.049 4.009 3.960 0.001 0.000 0.681 124 G HA3 0.049 4.009 3.960 0.001 0.000 0.681 124 G C -1.169 173.665 174.900 -0.110 0.000 1.340 124 G CA -1.202 43.841 45.100 -0.095 0.000 0.915 124 G HN 0.053 nan 8.290 nan 0.000 0.645 125 L N 0.455 121.643 121.223 -0.059 0.000 2.418 125 L HA 0.562 4.903 4.340 0.001 0.000 0.265 125 L C 0.776 177.662 176.870 0.027 0.000 1.143 125 L CA -0.783 54.050 54.840 -0.012 0.000 0.809 125 L CB 1.364 43.448 42.059 0.042 0.000 1.124 125 L HN 0.767 nan 8.230 nan 0.000 0.456 126 H N 2.934 121.982 119.070 -0.037 0.000 2.581 126 H HA 0.415 4.971 4.556 0.001 0.000 0.308 126 H C -1.002 174.331 175.328 0.008 0.000 1.040 126 H CA -0.729 55.300 56.048 -0.031 0.000 1.231 126 H CB 0.717 30.458 29.762 -0.035 0.000 1.396 126 H HN 0.423 nan 8.280 nan 0.000 0.467 127 L N 5.645 126.891 121.223 0.038 0.000 2.282 127 L HA 0.178 4.519 4.340 0.001 0.000 0.287 127 L C 0.216 177.139 176.870 0.088 0.000 1.075 127 L CA -0.073 54.809 54.840 0.069 0.000 0.839 127 L CB 0.752 42.807 42.059 -0.007 0.000 1.219 127 L HN 0.708 nan 8.230 nan 0.000 0.434 128 E N 4.074 124.419 120.200 0.243 0.000 1.993 128 E HA 0.463 4.814 4.350 0.001 0.000 0.271 128 E C 0.300 176.954 176.600 0.091 0.000 1.008 128 E CA 0.043 56.585 56.400 0.237 0.000 0.814 128 E CB 0.691 30.589 29.700 0.330 0.000 1.098 128 E HN 0.785 nan 8.360 nan 0.000 0.407 129 G N 4.846 113.656 108.800 0.018 0.000 2.610 129 G HA2 -0.190 3.771 3.960 0.001 0.000 0.304 129 G HA3 -0.190 3.771 3.960 0.001 0.000 0.304 129 G C -2.212 172.498 174.900 -0.316 0.000 1.309 129 G CA -0.274 44.775 45.100 -0.086 0.000 0.906 129 G HN 0.452 nan 8.290 nan 0.000 0.521 130 P HA 0.127 nan 4.420 nan 0.000 0.239 130 P C 0.230 177.415 177.300 -0.192 0.000 1.188 130 P CA 0.621 63.526 63.100 -0.326 0.000 0.794 130 P CB 0.058 31.572 31.700 -0.311 0.000 0.937 131 Y N 1.438 121.771 120.300 0.056 0.000 2.604 131 Y HA 0.215 4.765 4.550 0.001 0.000 0.341 131 Y C 1.181 177.115 175.900 0.056 0.000 1.249 131 Y CA -0.100 58.033 58.100 0.054 0.000 1.926 131 Y CB -1.478 37.012 38.460 0.050 0.000 1.941 131 Y HN -0.111 nan 8.280 nan 0.000 0.426 132 L N 0.660 121.972 121.223 0.148 0.000 2.211 132 L HA 0.539 4.880 4.340 0.001 0.000 0.259 132 L C -0.036 176.890 176.870 0.094 0.000 1.031 132 L CA -1.367 53.536 54.840 0.105 0.000 0.877 132 L CB 1.371 43.459 42.059 0.048 0.000 1.457 132 L HN 0.162 nan 8.230 nan 0.000 0.466 133 N N -0.483 118.266 118.700 0.081 0.000 2.424 133 N HA 0.219 4.959 4.740 0.001 0.000 0.271 133 N C 0.482 176.025 175.510 0.056 0.000 0.985 133 N CA -0.257 52.831 53.050 0.063 0.000 0.921 133 N CB 2.179 40.697 38.487 0.051 0.000 1.149 133 N HN 0.365 nan 8.380 nan 0.000 0.492 134 V N 3.864 123.805 119.914 0.045 0.000 2.453 134 V HA -0.298 3.822 4.120 0.001 0.000 0.252 134 V C 2.358 178.472 176.094 0.034 0.000 1.068 134 V CA 1.698 64.020 62.300 0.037 0.000 1.070 134 V CB -0.662 31.177 31.823 0.028 0.000 0.664 134 V HN 0.755 nan 8.190 nan 0.000 0.461 135 M N -0.782 118.836 119.600 0.030 0.000 2.296 135 M HA -0.020 4.460 4.480 0.001 0.000 0.265 135 M C 1.276 177.592 176.300 0.025 0.000 1.064 135 M CA 1.609 56.923 55.300 0.023 0.000 1.109 135 M CB -0.640 31.971 32.600 0.017 0.000 1.396 135 M HN 0.127 nan 8.290 nan 0.000 0.430 136 K N 1.802 122.225 120.400 0.037 0.000 2.981 136 K HA 0.161 4.482 4.320 0.001 0.000 0.213 136 K C 1.238 177.912 176.600 0.123 0.000 1.154 136 K CA -0.080 56.230 56.287 0.038 0.000 1.111 136 K CB 0.178 32.684 32.500 0.010 0.000 0.975 136 K HN 0.388 nan 8.250 nan 0.000 0.462 137 K N -0.559 119.896 120.400 0.093 0.000 2.217 137 K HA -0.009 4.311 4.320 0.001 0.000 0.202 137 K C 1.191 177.836 176.600 0.074 0.000 1.051 137 K CA 1.197 57.529 56.287 0.076 0.000 0.952 137 K CB -0.116 32.414 32.500 0.050 0.000 0.736 137 K HN 0.183 nan 8.250 nan 0.000 0.453 138 G N 1.842 110.716 108.800 0.123 0.000 2.634 138 G HA2 -0.382 3.578 3.960 0.001 0.000 0.318 138 G HA3 -0.382 3.578 3.960 0.001 0.000 0.318 138 G C 0.815 175.777 174.900 0.104 0.000 1.207 138 G CA 0.777 45.961 45.100 0.141 0.000 0.987 138 G HN 0.315 nan 8.290 nan 0.000 0.547 139 I N 1.695 122.351 120.570 0.143 0.000 3.427 139 I HA 0.192 4.363 4.170 0.001 0.000 0.288 139 I C 0.641 176.789 176.117 0.051 0.000 1.249 139 I CA -0.033 61.278 61.300 0.017 0.000 1.421 139 I CB -0.208 37.656 38.000 -0.226 0.000 1.086 139 I HN 0.283 nan 8.210 nan 0.000 0.448 140 H N 2.029 121.022 119.070 -0.128 0.000 3.253 140 H HA 0.107 4.664 4.556 0.001 0.000 0.250 140 H C 0.743 176.043 175.328 -0.047 0.000 1.051 140 H CA -0.483 55.495 56.048 -0.116 0.000 1.458 140 H CB -0.338 29.315 29.762 -0.182 0.000 1.549 140 H HN 0.000 nan 8.280 nan 0.000 0.506 141 S N 2.124 117.861 115.700 0.062 0.000 2.817 141 S HA -0.087 4.383 4.470 0.001 0.000 0.333 141 S C 1.559 176.181 174.600 0.036 0.000 1.227 141 S CA -0.027 58.202 58.200 0.048 0.000 1.027 141 S CB 0.131 63.375 63.200 0.074 0.000 0.732 141 S HN 0.572 nan 8.310 nan 0.000 0.499 142 V N 2.620 122.537 119.914 0.004 0.000 3.330 142 V HA -0.089 4.032 4.120 0.001 0.000 0.273 142 V C 1.300 177.358 176.094 -0.059 0.000 1.179 142 V CA 1.802 64.094 62.300 -0.013 0.000 1.174 142 V CB -0.931 30.882 31.823 -0.017 0.000 0.794 142 V HN 0.717 nan 8.190 nan 0.000 0.527 143 D N -0.267 120.062 120.400 -0.119 0.000 2.338 143 D HA 0.148 4.789 4.640 0.001 0.000 0.224 143 D C 1.484 177.580 176.300 -0.340 0.000 0.967 143 D CA 0.781 54.604 54.000 -0.295 0.000 0.896 143 D CB -0.037 40.472 40.800 -0.485 0.000 1.028 143 D HN 0.470 nan 8.370 nan 0.000 0.493 144 F N 0.645 120.591 119.950 -0.007 0.000 2.727 144 F HA 0.319 4.846 4.527 0.001 0.000 0.302 144 F C 0.601 176.391 175.800 -0.016 0.000 1.097 144 F CA -0.303 57.687 58.000 -0.016 0.000 1.330 144 F CB -0.017 38.960 39.000 -0.038 0.000 1.084 144 F HN -0.156 nan 8.300 nan 0.000 0.578 145 I N 3.156 123.801 120.570 0.124 0.000 2.598 145 I HA 0.096 4.267 4.170 0.001 0.000 0.284 145 I C 0.352 176.533 176.117 0.107 0.000 1.140 145 I CA 0.411 61.767 61.300 0.093 0.000 1.420 145 I CB 0.247 38.290 38.000 0.072 0.000 1.387 145 I HN 0.179 nan 8.210 nan 0.000 0.553 146 R N 6.613 127.207 120.500 0.157 0.000 2.766 146 R HA 0.662 5.002 4.340 0.001 0.000 0.270 146 R C -3.086 173.382 176.300 0.280 0.000 1.035 146 R CA -1.820 54.400 56.100 0.199 0.000 0.911 146 R CB 0.914 31.349 30.300 0.226 0.000 1.243 146 R HN 0.155 nan 8.270 nan 0.000 0.460 147 P HA 0.097 nan 4.420 nan 0.000 0.281 147 P C -0.564 176.711 177.300 -0.041 0.000 1.264 147 P CA -0.606 62.570 63.100 0.126 0.000 0.824 147 P CB 1.016 32.748 31.700 0.053 0.000 1.092 148 S N 0.276 115.759 115.700 -0.362 0.000 2.481 148 S HA 0.156 4.626 4.470 0.001 0.000 0.282 148 S C 0.239 174.555 174.600 -0.472 0.000 1.243 148 S CA -0.636 56.933 58.200 -1.051 0.000 1.078 148 S CB -0.677 62.103 63.200 -0.700 0.000 0.916 148 S HN 0.487 nan 8.310 nan 0.000 0.495 149 D N 2.319 122.443 120.400 -0.459 0.000 2.312 149 D HA 0.188 4.829 4.640 0.001 0.000 0.248 149 D C 0.175 176.302 176.300 -0.289 0.000 1.086 149 D CA -0.679 53.204 54.000 -0.195 0.000 0.948 149 D CB 0.660 41.417 40.800 -0.073 0.000 1.162 149 D HN 0.324 nan 8.370 nan 0.000 0.446 150 D N 0.854 121.174 120.400 -0.133 0.000 2.078 150 D HA -0.153 4.487 4.640 0.001 0.000 0.193 150 D C 1.828 178.039 176.300 -0.148 0.000 0.990 150 D CA 1.938 55.857 54.000 -0.134 0.000 0.827 150 D CB -0.592 40.217 40.800 0.015 0.000 0.975 150 D HN 0.553 nan 8.370 nan 0.000 0.451 151 T N 1.177 115.686 114.554 -0.075 0.000 2.522 151 T HA -0.308 4.043 4.350 0.001 0.000 0.253 151 T C 1.850 176.522 174.700 -0.046 0.000 1.218 151 T CA 2.400 64.474 62.100 -0.045 0.000 1.155 151 T CB -0.426 68.431 68.868 -0.018 0.000 0.855 151 T HN 0.099 nan 8.240 nan 0.000 0.435 152 M N -0.019 119.558 119.600 -0.038 0.000 2.492 152 M HA 0.202 4.683 4.480 0.001 0.000 0.262 152 M C 1.593 177.896 176.300 0.005 0.000 1.090 152 M CA 0.956 56.271 55.300 0.025 0.000 1.110 152 M CB -0.445 32.242 32.600 0.144 0.000 1.407 152 M HN 0.203 nan 8.290 nan 0.000 0.470 153 I N -0.102 120.400 120.570 -0.114 0.000 2.333 153 I HA -0.195 3.975 4.170 0.001 0.000 0.246 153 I C 1.750 177.826 176.117 -0.068 0.000 1.106 153 I CA 1.073 62.298 61.300 -0.124 0.000 1.411 153 I CB -0.605 37.198 38.000 -0.329 0.000 1.082 153 I HN 0.173 nan 8.210 nan 0.000 0.420 154 D N 0.245 120.602 120.400 -0.073 0.000 2.116 154 D HA -0.188 4.452 4.640 0.001 0.000 0.193 154 D C 2.253 178.542 176.300 -0.019 0.000 0.998 154 D CA 1.823 55.802 54.000 -0.035 0.000 0.836 154 D CB -0.435 40.347 40.800 -0.030 0.000 0.951 154 D HN 0.254 nan 8.370 nan 0.000 0.449 155 T N 0.763 115.309 114.554 -0.015 0.000 2.652 155 T HA -0.109 4.241 4.350 0.001 0.000 0.267 155 T C 2.211 176.910 174.700 -0.001 0.000 1.039 155 T CA 0.751 62.849 62.100 -0.004 0.000 1.153 155 T CB -0.330 68.539 68.868 0.002 0.000 0.863 155 T HN 0.165 nan 8.240 nan 0.000 0.428 156 I N 0.748 121.320 120.570 0.004 0.000 2.264 156 I HA -0.228 3.943 4.170 0.001 0.000 0.248 156 I C 2.626 178.743 176.117 0.001 0.000 1.111 156 I CA 0.927 62.232 61.300 0.008 0.000 1.382 156 I CB -0.440 37.573 38.000 0.023 0.000 1.060 156 I HN 0.367 nan 8.210 nan 0.000 0.418 157 C N 0.517 119.815 119.300 -0.003 0.000 2.466 157 C HA -0.023 4.437 4.460 0.001 0.000 0.278 157 C C 3.113 178.102 174.990 -0.003 0.000 1.288 157 C CA 0.695 59.712 59.018 -0.002 0.000 1.722 157 C CB -1.176 26.564 27.740 -0.001 0.000 2.017 157 C HN 0.587 nan 8.230 nan 0.000 0.488 158 A N 0.846 123.664 122.820 -0.003 0.000 2.125 158 A HA -0.115 4.206 4.320 0.001 0.000 0.219 158 A C 1.469 179.051 177.584 -0.003 0.000 1.156 158 A CA 1.398 53.434 52.037 -0.003 0.000 0.671 158 A CB -0.402 18.596 19.000 -0.003 0.000 0.794 158 A HN 0.749 nan 8.150 nan 0.000 0.459 159 N N -0.391 118.308 118.700 -0.003 0.000 2.275 159 N HA 0.004 4.745 4.740 0.001 0.000 0.236 159 N C 1.359 176.866 175.510 -0.005 0.000 1.154 159 N CA 0.771 53.819 53.050 -0.003 0.000 0.866 159 N CB 0.510 38.998 38.487 -0.000 0.000 1.093 159 N HN 0.580 nan 8.380 nan 0.000 0.515 160 S N 1.580 117.276 115.700 -0.006 0.000 2.387 160 S HA -0.213 4.257 4.470 0.001 0.000 0.230 160 S C 1.488 176.080 174.600 -0.013 0.000 1.035 160 S CA 1.464 59.658 58.200 -0.010 0.000 1.014 160 S CB -0.351 62.845 63.200 -0.008 0.000 0.836 160 S HN 0.416 nan 8.310 nan 0.000 0.466 161 D N 1.580 121.973 120.400 -0.011 0.000 2.351 161 D HA -0.104 4.536 4.640 0.001 0.000 0.216 161 D C 1.596 177.887 176.300 -0.015 0.000 0.968 161 D CA 1.422 55.415 54.000 -0.013 0.000 0.899 161 D CB -0.272 40.522 40.800 -0.011 0.000 0.907 161 D HN 0.685 nan 8.370 nan 0.000 0.514 162 V N -2.780 117.126 119.914 -0.013 0.000 3.432 162 V HA 0.371 4.491 4.120 0.001 0.000 0.298 162 V C 0.644 176.726 176.094 -0.020 0.000 1.464 162 V CA -0.680 61.612 62.300 -0.015 0.000 1.046 162 V CB -0.228 31.593 31.823 -0.003 0.000 0.887 162 V HN -0.057 nan 8.190 nan 0.000 0.441 163 I N 1.247 121.804 120.570 -0.021 0.000 2.354 163 I HA 0.727 4.897 4.170 0.001 0.000 0.292 163 I C 1.170 177.260 176.117 -0.045 0.000 0.989 163 I CA 0.030 61.314 61.300 -0.028 0.000 1.188 163 I CB 1.923 39.912 38.000 -0.019 0.000 1.342 163 I HN 0.103 nan 8.210 nan 0.000 0.457 164 A N 5.850 128.632 122.820 -0.064 0.000 1.973 164 A HA 0.227 4.548 4.320 0.001 0.000 0.210 164 A C 0.773 178.284 177.584 -0.121 0.000 1.200 164 A CA 0.688 52.674 52.037 -0.085 0.000 0.707 164 A CB 0.430 19.375 19.000 -0.090 0.000 0.862 164 A HN 0.655 nan 8.150 nan 0.000 0.461 165 K N -0.320 119.986 120.400 -0.156 0.000 2.557 165 K HA 0.532 4.852 4.320 0.001 0.000 0.257 165 K C -2.233 174.187 176.600 -0.298 0.000 0.933 165 K CA -0.374 55.758 56.287 -0.257 0.000 0.820 165 K CB 2.243 34.508 32.500 -0.393 0.000 1.330 165 K HN -0.018 nan 8.250 nan 0.000 0.432 166 V N 2.433 122.207 119.914 -0.234 0.000 2.495 166 V HA 0.365 4.486 4.120 0.001 0.000 0.298 166 V C -0.257 175.719 176.094 -0.196 0.000 1.031 166 V CA -0.629 61.554 62.300 -0.195 0.000 0.871 166 V CB 1.916 33.710 31.823 -0.048 0.000 0.988 166 V HN 0.813 nan 8.190 nan 0.000 0.432 167 T N 6.825 121.267 114.554 -0.187 0.000 2.806 167 T HA 0.711 5.061 4.350 0.001 0.000 0.290 167 T C -0.474 174.264 174.700 0.062 0.000 0.966 167 T CA -0.140 61.955 62.100 -0.009 0.000 1.060 167 T CB 0.708 69.647 68.868 0.117 0.000 0.927 167 T HN 0.572 nan 8.240 nan 0.000 0.485 168 L N 0.713 121.993 121.223 0.094 0.000 2.479 168 L HA 0.996 5.337 4.340 0.001 0.000 0.255 168 L C -0.868 176.070 176.870 0.114 0.000 1.026 168 L CA -1.487 53.428 54.840 0.125 0.000 0.842 168 L CB 1.322 43.482 42.059 0.167 0.000 1.444 168 L HN 0.513 nan 8.230 nan 0.000 0.409 169 A N 0.961 123.851 122.820 0.116 0.000 2.280 169 A HA 0.796 5.117 4.320 0.001 0.000 0.320 169 A C -2.054 175.566 177.584 0.060 0.000 1.366 169 A CA -1.346 50.740 52.037 0.082 0.000 0.938 169 A CB 0.173 19.225 19.000 0.087 0.000 1.157 169 A HN 0.730 nan 8.150 nan 0.000 0.536 170 P HA -0.163 nan 4.420 nan 0.000 0.217 170 P C 1.361 178.652 177.300 -0.014 0.000 1.151 170 P CA 1.135 64.236 63.100 0.001 0.000 0.828 170 P CB 0.176 31.851 31.700 -0.043 0.000 0.788 171 E N 0.747 120.934 120.200 -0.022 0.000 2.339 171 E HA -0.226 4.125 4.350 0.001 0.000 0.201 171 E C 0.286 176.876 176.600 -0.018 0.000 1.015 171 E CA 1.492 57.873 56.400 -0.031 0.000 0.841 171 E CB -1.299 28.384 29.700 -0.027 0.000 0.754 171 E HN 0.390 nan 8.360 nan 0.000 0.508 172 N N -0.138 118.561 118.700 -0.001 0.000 2.167 172 N HA 0.136 4.877 4.740 0.001 0.000 0.234 172 N C -0.701 174.808 175.510 -0.001 0.000 1.312 172 N CA -0.321 52.728 53.050 -0.001 0.000 0.861 172 N CB 0.605 39.098 38.487 0.009 0.000 1.217 172 N HN 0.067 nan 8.380 nan 0.000 0.504 173 N N 0.788 119.487 118.700 -0.001 0.000 2.459 173 N HA 0.263 5.004 4.740 0.001 0.000 0.288 173 N C -0.618 174.847 175.510 -0.076 0.000 1.186 173 N CA -0.571 52.475 53.050 -0.007 0.000 0.917 173 N CB 1.686 40.203 38.487 0.049 0.000 1.219 173 N HN -0.073 nan 8.380 nan 0.000 0.525 174 K N 1.230 121.512 120.400 -0.196 0.000 2.451 174 K HA 0.041 4.362 4.320 0.001 0.000 0.280 174 K C -1.499 174.953 176.600 -0.247 0.000 1.020 174 K CA -1.077 54.992 56.287 -0.362 0.000 1.008 174 K CB 0.657 32.642 32.500 -0.859 0.000 0.917 174 K HN 0.298 nan 8.250 nan 0.000 0.478 175 P HA -0.152 nan 4.420 nan 0.000 0.218 175 P C 0.349 177.600 177.300 -0.082 0.000 1.149 175 P CA 1.045 64.091 63.100 -0.091 0.000 0.817 175 P CB 0.313 31.970 31.700 -0.072 0.000 0.785 176 E N -0.770 119.346 120.200 -0.141 0.000 2.068 176 E HA -0.252 4.098 4.350 0.001 0.000 0.207 176 E C 1.940 178.551 176.600 0.019 0.000 1.032 176 E CA 1.670 58.018 56.400 -0.087 0.000 0.839 176 E CB -1.281 28.325 29.700 -0.157 0.000 0.758 176 E HN 0.532 nan 8.360 nan 0.000 0.457 177 H N -0.485 118.566 119.070 -0.032 0.000 2.353 177 H HA -0.115 4.442 4.556 0.001 0.000 0.298 177 H C 2.200 177.521 175.328 -0.011 0.000 1.103 177 H CA 1.032 57.060 56.048 -0.034 0.000 1.293 177 H CB -0.221 29.501 29.762 -0.068 0.000 1.372 177 H HN 0.121 nan 8.280 nan 0.000 0.501 178 I N 1.033 121.669 120.570 0.109 0.000 2.179 178 I HA -0.246 3.924 4.170 0.001 0.000 0.242 178 I C 2.137 178.289 176.117 0.059 0.000 1.088 178 I CA 1.527 62.871 61.300 0.074 0.000 1.357 178 I CB -0.214 37.818 38.000 0.053 0.000 1.051 178 I HN 0.322 nan 8.210 nan 0.000 0.409 179 E N 0.600 120.827 120.200 0.045 0.000 2.106 179 E HA -0.183 4.167 4.350 0.001 0.000 0.192 179 E C 2.156 178.779 176.600 0.038 0.000 0.984 179 E CA 0.730 57.151 56.400 0.035 0.000 0.806 179 E CB -0.058 29.655 29.700 0.022 0.000 0.750 179 E HN 0.330 nan 8.360 nan 0.000 0.458 180 K N 0.771 121.201 120.400 0.050 0.000 2.026 180 K HA -0.129 4.192 4.320 0.001 0.000 0.208 180 K C 2.179 178.799 176.600 0.034 0.000 1.048 180 K CA 1.003 57.317 56.287 0.045 0.000 0.929 180 K CB -0.167 32.371 32.500 0.063 0.000 0.713 180 K HN 0.160 nan 8.250 nan 0.000 0.439 181 L N 0.501 121.748 121.223 0.040 0.000 2.093 181 L HA -0.162 4.179 4.340 0.001 0.000 0.208 181 L C 2.351 179.235 176.870 0.022 0.000 1.085 181 L CA 0.647 55.504 54.840 0.028 0.000 0.755 181 L CB -0.457 41.622 42.059 0.033 0.000 0.904 181 L HN -0.066 nan 8.230 nan 0.000 0.435 182 V N -0.734 119.197 119.914 0.030 0.000 2.323 182 V HA -0.213 3.908 4.120 0.001 0.000 0.244 182 V C 2.607 178.714 176.094 0.021 0.000 1.041 182 V CA 1.342 63.658 62.300 0.027 0.000 1.025 182 V CB -0.560 31.286 31.823 0.037 0.000 0.656 182 V HN 0.334 nan 8.190 nan 0.000 0.451 183 K N 0.727 121.139 120.400 0.021 0.000 2.077 183 K HA -0.233 4.088 4.320 0.001 0.000 0.213 183 K C 2.028 178.636 176.600 0.012 0.000 1.051 183 K CA 2.005 58.302 56.287 0.017 0.000 0.929 183 K CB -0.758 31.752 32.500 0.017 0.000 0.715 183 K HN 0.510 nan 8.250 nan 0.000 0.451 184 A N -0.294 122.532 122.820 0.011 0.000 2.239 184 A HA 0.153 4.473 4.320 0.001 0.000 0.209 184 A C 1.304 178.889 177.584 0.001 0.000 1.171 184 A CA 1.306 53.346 52.037 0.005 0.000 0.768 184 A CB -0.447 18.555 19.000 0.004 0.000 0.790 184 A HN 0.478 nan 8.150 nan 0.000 0.478 185 G N -1.135 107.667 108.800 0.003 0.000 2.148 185 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 185 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 185 G C 0.123 175.017 174.900 -0.010 0.000 0.981 185 G CA 0.434 45.533 45.100 -0.001 0.000 0.670 185 G HN 0.514 nan 8.290 nan 0.000 0.528 186 I N 0.644 121.208 120.570 -0.010 0.000 2.440 186 I HA 0.381 4.552 4.170 0.001 0.000 0.294 186 I C 0.860 176.964 176.117 -0.022 0.000 0.995 186 I CA -1.047 60.239 61.300 -0.024 0.000 1.306 186 I CB 1.701 39.687 38.000 -0.024 0.000 1.407 186 I HN -0.130 nan 8.210 nan 0.000 0.501 187 V N 6.865 126.748 119.914 -0.050 0.000 2.455 187 V HA 0.135 4.255 4.120 0.001 0.000 0.273 187 V C 0.140 176.204 176.094 -0.049 0.000 1.045 187 V CA -0.437 61.835 62.300 -0.047 0.000 0.976 187 V CB 1.066 32.828 31.823 -0.103 0.000 0.993 187 V HN 0.371 nan 8.190 nan 0.000 0.475 188 V N 4.445 124.368 119.914 0.015 0.000 2.394 188 V HA 0.454 4.575 4.120 0.001 0.000 0.282 188 V C 0.288 176.438 176.094 0.094 0.000 1.031 188 V CA -0.149 62.171 62.300 0.034 0.000 0.881 188 V CB 1.602 33.462 31.823 0.061 0.000 0.982 188 V HN 0.838 nan 8.190 nan 0.000 0.451 189 S N 4.722 120.468 115.700 0.077 0.000 2.472 189 S HA 0.632 5.102 4.470 0.001 0.000 0.303 189 S C -0.487 174.209 174.600 0.161 0.000 1.099 189 S CA -0.585 57.724 58.200 0.182 0.000 1.077 189 S CB 1.114 64.426 63.200 0.187 0.000 1.031 189 S HN 0.691 nan 8.310 nan 0.000 0.487 190 I N 4.203 124.893 120.570 0.200 0.000 2.575 190 I HA 0.638 4.809 4.170 0.001 0.000 0.285 190 I C 0.400 176.589 176.117 0.121 0.000 1.085 190 I CA 0.667 62.056 61.300 0.148 0.000 1.403 190 I CB 0.602 38.698 38.000 0.159 0.000 1.409 190 I HN 0.814 nan 8.210 nan 0.000 0.557 191 G N 4.567 113.426 108.800 0.097 0.000 2.404 191 G HA2 0.186 4.146 3.960 0.001 0.000 0.298 191 G HA3 0.186 4.146 3.960 0.001 0.000 0.298 191 G C -0.981 174.009 174.900 0.150 0.000 1.577 191 G CA -0.754 44.397 45.100 0.086 0.000 0.847 191 G HN 0.820 nan 8.290 nan 0.000 0.598 192 H N -1.166 117.928 119.070 0.040 0.000 2.750 192 H HA -0.141 4.416 4.556 0.001 0.000 0.327 192 H C -0.015 175.314 175.328 0.001 0.000 1.199 192 H CA 1.912 57.961 56.048 0.002 0.000 1.149 192 H CB -0.938 28.774 29.762 -0.083 0.000 1.543 192 H HN 0.878 nan 8.280 nan 0.000 0.427 193 T N 0.235 114.817 114.554 0.047 0.000 2.952 193 T HA 0.288 4.638 4.350 0.001 0.000 0.305 193 T C 0.425 175.129 174.700 0.008 0.000 1.064 193 T CA -0.716 61.404 62.100 0.034 0.000 1.008 193 T CB 1.289 70.170 68.868 0.021 0.000 1.078 193 T HN 0.421 nan 8.240 nan 0.000 0.459 194 N N 3.112 121.818 118.700 0.009 0.000 2.376 194 N HA 0.441 5.181 4.740 0.001 0.000 0.249 194 N C 0.226 175.732 175.510 -0.008 0.000 1.140 194 N CA -0.264 52.787 53.050 0.002 0.000 0.870 194 N CB 0.163 38.656 38.487 0.010 0.000 1.124 194 N HN 0.771 nan 8.380 nan 0.000 0.505 195 A N -0.019 122.788 122.820 -0.022 0.000 2.386 195 A HA 0.412 4.733 4.320 0.001 0.000 0.248 195 A C 0.736 178.298 177.584 -0.037 0.000 1.082 195 A CA -0.242 51.769 52.037 -0.044 0.000 0.789 195 A CB -0.104 18.846 19.000 -0.083 0.000 1.025 195 A HN 0.513 nan 8.150 nan 0.000 0.490 196 T N -0.746 113.786 114.554 -0.036 0.000 2.849 196 T HA 0.271 4.621 4.350 0.001 0.000 0.284 196 T C 0.849 175.542 174.700 -0.011 0.000 1.004 196 T CA 0.336 62.437 62.100 0.002 0.000 1.021 196 T CB 0.336 69.213 68.868 0.017 0.000 1.013 196 T HN 0.699 nan 8.240 nan 0.000 0.527 197 Y N 1.880 122.139 120.300 -0.068 0.000 2.114 197 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 197 Y C 2.731 178.570 175.900 -0.102 0.000 1.165 197 Y CA 2.516 60.570 58.100 -0.076 0.000 1.148 197 Y CB -0.733 37.705 38.460 -0.036 0.000 0.972 197 Y HN 0.764 nan 8.280 nan 0.000 0.504 198 S N -0.619 115.062 115.700 -0.031 0.000 2.428 198 S HA -0.164 4.306 4.470 0.001 0.000 0.230 198 S C 1.716 176.173 174.600 -0.238 0.000 1.014 198 S CA 1.166 59.262 58.200 -0.172 0.000 0.957 198 S CB -0.521 62.707 63.200 0.047 0.000 0.784 198 S HN 0.724 nan 8.310 nan 0.000 0.499 199 E N 1.399 121.487 120.200 -0.186 0.000 2.051 199 E HA -0.027 4.323 4.350 0.001 0.000 0.192 199 E C 2.455 178.862 176.600 -0.322 0.000 0.991 199 E CA 1.148 57.432 56.400 -0.194 0.000 0.799 199 E CB -0.432 29.193 29.700 -0.126 0.000 0.748 199 E HN 0.722 nan 8.360 nan 0.000 0.449 200 A N 1.164 123.722 122.820 -0.436 0.000 2.019 200 A HA -0.171 4.149 4.320 0.001 0.000 0.219 200 A C 2.016 178.870 177.584 -1.216 0.000 1.164 200 A CA 1.055 52.637 52.037 -0.759 0.000 0.644 200 A CB -0.287 18.296 19.000 -0.697 0.000 0.805 200 A HN 0.054 nan 8.150 nan 0.000 0.449 201 R N -0.679 119.322 120.500 -0.832 0.000 2.090 201 R HA -0.061 4.280 4.340 0.001 0.000 0.228 201 R C 2.193 178.286 176.300 -0.346 0.000 1.110 201 R CA 1.105 56.836 56.100 -0.614 0.000 0.973 201 R CB -0.230 29.751 30.300 -0.530 0.000 0.869 201 R HN 0.381 nan 8.270 nan 0.000 0.440 202 K N 0.978 121.200 120.400 -0.297 0.000 2.026 202 K HA -0.133 4.187 4.320 0.001 0.000 0.208 202 K C 2.053 178.565 176.600 -0.147 0.000 1.048 202 K CA 1.970 58.158 56.287 -0.165 0.000 0.929 202 K CB -0.298 32.117 32.500 -0.140 0.000 0.713 202 K HN 0.147 nan 8.250 nan 0.000 0.439 203 S N 0.272 115.828 115.700 -0.241 0.000 2.374 203 S HA -0.171 4.299 4.470 0.001 0.000 0.227 203 S C 2.065 176.669 174.600 0.007 0.000 1.037 203 S CA 1.322 59.430 58.200 -0.154 0.000 1.024 203 S CB -0.594 62.466 63.200 -0.233 0.000 0.861 203 S HN 0.217 nan 8.310 nan 0.000 0.456 204 F N 1.906 121.826 119.950 -0.050 0.000 2.102 204 F HA 0.113 4.640 4.527 0.000 0.000 0.298 204 F C 2.755 178.541 175.800 -0.024 0.000 1.105 204 F CA 1.029 59.007 58.000 -0.036 0.000 1.239 204 F CB -1.400 37.565 39.000 -0.059 0.000 0.991 204 F HN 0.334 nan 8.300 nan 0.000 0.474 205 E N 0.084 120.379 120.200 0.159 0.000 2.110 205 E HA -0.151 4.200 4.350 0.001 0.000 0.193 205 E C 2.197 178.830 176.600 0.054 0.000 0.988 205 E CA 1.433 57.882 56.400 0.081 0.000 0.804 205 E CB -0.034 29.687 29.700 0.036 0.000 0.745 205 E HN 0.238 nan 8.360 nan 0.000 0.458 206 S N -1.315 114.409 115.700 0.041 0.000 2.419 206 S HA -0.035 4.435 4.470 0.001 0.000 0.233 206 S C 1.486 176.118 174.600 0.053 0.000 1.016 206 S CA 0.935 59.154 58.200 0.032 0.000 0.974 206 S CB 0.407 63.615 63.200 0.014 0.000 0.786 206 S HN 0.525 nan 8.310 nan 0.000 0.492 207 G N -0.052 108.799 108.800 0.086 0.000 3.288 207 G HA2 -0.013 3.947 3.960 0.001 0.000 0.219 207 G HA3 -0.013 3.947 3.960 0.001 0.000 0.219 207 G C 0.022 174.991 174.900 0.115 0.000 0.944 207 G CA -0.747 44.405 45.100 0.086 0.000 0.854 207 G HN 0.370 nan 8.290 nan 0.000 0.632 208 I N 2.603 123.278 120.570 0.175 0.000 2.618 208 I HA 0.282 4.453 4.170 0.001 0.000 0.284 208 I C 1.648 177.870 176.117 0.174 0.000 1.146 208 I CA 1.535 62.970 61.300 0.224 0.000 1.425 208 I CB 1.397 39.602 38.000 0.341 0.000 1.383 208 I HN 0.248 nan 8.210 nan 0.000 0.562 209 T N 2.790 117.430 114.554 0.144 0.000 3.144 209 T HA 0.288 4.639 4.350 0.001 0.000 0.290 209 T C -0.275 174.547 174.700 0.203 0.000 0.966 209 T CA -0.276 61.884 62.100 0.100 0.000 0.907 209 T CB -0.030 68.934 68.868 0.160 0.000 1.152 209 T HN 0.322 nan 8.240 nan 0.000 0.532 210 F N 1.312 121.283 119.950 0.035 0.000 2.608 210 F HA 0.713 5.241 4.527 0.002 0.000 0.309 210 F C -1.316 174.521 175.800 0.062 0.000 1.103 210 F CA -0.960 57.077 58.000 0.062 0.000 0.954 210 F CB 1.804 40.836 39.000 0.053 0.000 1.267 210 F HN 0.212 nan 8.300 nan 0.000 0.444 211 A N 2.379 125.141 122.820 -0.097 0.000 2.330 211 A HA 0.698 5.019 4.320 0.001 0.000 0.327 211 A C -0.691 176.967 177.584 0.124 0.000 1.155 211 A CA -0.380 51.672 52.037 0.026 0.000 0.803 211 A CB 0.845 19.784 19.000 -0.102 0.000 1.208 211 A HN 0.733 nan 8.150 nan 0.000 0.477 212 T N 0.109 114.761 114.554 0.163 0.000 2.829 212 T HA 0.505 4.855 4.350 0.001 0.000 0.282 212 T C -0.012 174.591 174.700 -0.163 0.000 0.990 212 T CA -0.092 62.072 62.100 0.106 0.000 1.028 212 T CB 0.420 69.343 68.868 0.091 0.000 0.951 212 T HN 1.830 nan 8.240 nan 0.000 0.460 213 H N 0.043 119.211 119.070 0.163 0.000 2.252 213 H HA -0.169 4.388 4.556 0.001 0.000 0.309 213 H C -0.356 174.998 175.328 0.044 0.000 0.889 213 H CA -0.344 55.758 56.048 0.090 0.000 1.021 213 H CB -2.493 27.303 29.762 0.056 0.000 1.597 213 H HN 0.699 nan 8.280 nan 0.000 0.317 214 L N 2.773 124.077 121.223 0.135 0.000 2.678 214 L HA 0.055 4.395 4.340 0.001 0.000 0.285 214 L C 0.481 177.402 176.870 0.085 0.000 1.233 214 L CA 1.484 56.292 54.840 -0.054 0.000 0.920 214 L CB -0.834 41.136 42.059 -0.149 0.000 1.176 214 L HN 0.785 nan 8.230 nan 0.000 0.495 215 F N 0.803 120.775 119.950 0.036 0.000 2.397 215 F HA -0.268 4.260 4.527 0.000 0.000 0.438 215 F C 0.588 176.385 175.800 -0.004 0.000 0.555 215 F CA 0.843 58.851 58.000 0.014 0.000 1.561 215 F CB -1.805 37.210 39.000 0.026 0.000 2.188 215 F HN 0.654 nan 8.300 nan 0.000 0.267 216 N N 0.717 119.505 118.700 0.145 0.000 2.424 216 N HA 0.631 5.371 4.740 0.001 0.000 0.271 216 N C 0.257 175.713 175.510 -0.090 0.000 0.985 216 N CA 0.010 53.014 53.050 -0.076 0.000 0.921 216 N CB 1.437 39.629 38.487 -0.492 0.000 1.149 216 N HN 0.418 nan 8.380 nan 0.000 0.492 217 A N 2.384 125.108 122.820 -0.160 0.000 2.416 217 A HA -0.233 4.088 4.320 0.001 0.000 0.293 217 A C -0.370 177.139 177.584 -0.125 0.000 1.452 217 A CA 0.962 52.860 52.037 -0.233 0.000 0.738 217 A CB -1.559 17.027 19.000 -0.689 0.000 1.123 217 A HN 0.693 nan 8.150 nan 0.000 0.389 218 M N -0.538 119.032 119.600 -0.050 0.000 2.569 218 M HA 0.325 4.806 4.480 0.001 0.000 0.279 218 M C 0.133 176.424 176.300 -0.015 0.000 1.253 218 M CA -0.519 54.761 55.300 -0.033 0.000 0.867 218 M CB 2.382 34.953 32.600 -0.048 0.000 1.727 218 M HN 0.339 nan 8.290 nan 0.000 0.467 219 T N 3.808 118.352 114.554 -0.017 0.000 2.765 219 T HA 0.174 4.525 4.350 0.001 0.000 0.284 219 T C -2.340 172.360 174.700 0.000 0.000 0.946 219 T CA -0.563 61.535 62.100 -0.002 0.000 1.185 219 T CB -0.576 68.291 68.868 -0.002 0.000 0.887 219 T HN 0.285 nan 8.240 nan 0.000 0.532 220 P HA 0.079 nan 4.420 nan 0.000 0.272 220 P C -0.137 177.194 177.300 0.052 0.000 1.223 220 P CA -0.662 62.476 63.100 0.063 0.000 0.784 220 P CB 0.572 32.327 31.700 0.091 0.000 0.923 221 M N 3.804 123.446 119.600 0.069 0.000 2.292 221 M HA 0.225 4.705 4.480 0.001 0.000 0.342 221 M C -0.610 175.730 176.300 0.067 0.000 1.538 221 M CA -0.063 55.278 55.300 0.069 0.000 1.163 221 M CB -0.267 32.395 32.600 0.104 0.000 1.823 221 M HN 0.192 nan 8.290 nan 0.000 0.462 222 V N 3.076 123.014 119.914 0.040 0.000 3.046 222 V HA 0.788 4.908 4.120 0.001 0.000 0.316 222 V C 1.072 177.172 176.094 0.010 0.000 1.104 222 V CA -0.107 62.211 62.300 0.029 0.000 1.006 222 V CB 0.745 32.583 31.823 0.025 0.000 1.058 222 V HN 0.929 nan 8.190 nan 0.000 0.440 223 G N 1.067 109.872 108.800 0.008 0.000 2.766 223 G HA2 -0.301 3.659 3.960 0.001 0.000 0.222 223 G HA3 -0.301 3.659 3.960 0.001 0.000 0.222 223 G C 1.274 176.163 174.900 -0.019 0.000 1.225 223 G CA 1.580 46.678 45.100 -0.003 0.000 0.784 223 G HN 0.819 nan 8.290 nan 0.000 0.631 224 R N 0.223 120.714 120.500 -0.015 0.000 2.310 224 R HA 0.236 4.576 4.340 0.001 0.000 0.202 224 R C -0.092 176.191 176.300 -0.028 0.000 0.933 224 R CA 0.394 56.480 56.100 -0.023 0.000 1.054 224 R CB 0.365 30.658 30.300 -0.013 0.000 0.985 224 R HN 0.360 nan 8.270 nan 0.000 0.489 225 E N -0.581 119.605 120.200 -0.023 0.000 2.542 225 E HA 0.193 4.544 4.350 0.001 0.000 0.298 225 E C -2.376 174.219 176.600 -0.008 0.000 0.980 225 E CA -2.113 54.280 56.400 -0.012 0.000 0.792 225 E CB 1.272 30.979 29.700 0.012 0.000 1.463 225 E HN -0.210 nan 8.360 nan 0.000 0.389 226 P HA -0.012 nan 4.420 nan 0.000 0.218 226 P C 0.637 177.988 177.300 0.084 0.000 1.146 226 P CA 1.564 64.651 63.100 -0.021 0.000 0.813 226 P CB 0.105 31.674 31.700 -0.217 0.000 0.778 227 G N -1.307 107.565 108.800 0.119 0.000 2.641 227 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 227 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 227 G C 0.939 175.882 174.900 0.071 0.000 1.315 227 G CA -0.029 45.119 45.100 0.080 0.000 0.907 227 G HN 0.084 nan 8.290 nan 0.000 0.572 228 V N 0.360 120.267 119.914 -0.011 0.000 2.379 228 V HA -0.122 3.998 4.120 0.001 0.000 0.245 228 V C 3.097 179.126 176.094 -0.108 0.000 1.044 228 V CA 2.613 64.881 62.300 -0.054 0.000 1.036 228 V CB -0.590 31.194 31.823 -0.066 0.000 0.664 228 V HN 1.491 nan 8.190 nan 0.000 0.453 229 V N 1.264 121.055 119.914 -0.205 0.000 2.407 229 V HA -0.102 4.019 4.120 0.001 0.000 0.248 229 V C 2.297 178.139 176.094 -0.421 0.000 1.055 229 V CA 2.540 64.553 62.300 -0.477 0.000 1.049 229 V CB -0.977 30.450 31.823 -0.660 0.000 0.662 229 V HN 0.454 nan 8.190 nan 0.000 0.455 230 G N -0.115 108.633 108.800 -0.088 0.000 2.480 230 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 230 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 230 G C 1.859 176.906 174.900 0.244 0.000 1.200 230 G CA 1.459 46.624 45.100 0.109 0.000 0.782 230 G HN 0.956 nan 8.290 nan 0.000 0.554 231 A N 0.606 123.618 122.820 0.320 0.000 1.927 231 A HA -0.090 4.231 4.320 0.001 0.000 0.220 231 A C 2.443 180.205 177.584 0.296 0.000 1.185 231 A CA 1.741 53.928 52.037 0.250 0.000 0.639 231 A CB -0.412 18.553 19.000 -0.058 0.000 0.820 231 A HN 0.426 nan 8.150 nan 0.000 0.451 232 I N -2.208 118.435 120.570 0.122 0.000 2.233 232 I HA -0.248 3.923 4.170 0.001 0.000 0.243 232 I C 2.373 178.500 176.117 0.018 0.000 1.093 232 I CA 1.308 62.602 61.300 -0.009 0.000 1.380 232 I CB -0.495 37.395 38.000 -0.183 0.000 1.067 232 I HN 0.439 nan 8.210 nan 0.000 0.413 233 Y N 0.180 120.482 120.300 0.004 0.000 2.193 233 Y HA -0.332 4.219 4.550 0.002 0.000 0.285 233 Y C 2.237 178.144 175.900 0.012 0.000 1.166 233 Y CA 0.809 58.904 58.100 -0.007 0.000 1.181 233 Y CB -0.199 38.270 38.460 0.014 0.000 0.976 233 Y HN 0.199 nan 8.280 nan 0.000 0.520 234 D N -0.395 120.154 120.400 0.248 0.000 2.355 234 D HA -0.024 4.616 4.640 0.001 0.000 0.218 234 D C -0.329 176.044 176.300 0.122 0.000 1.004 234 D CA 0.542 54.663 54.000 0.202 0.000 0.880 234 D CB 0.079 41.079 40.800 0.334 0.000 0.911 234 D HN 0.032 nan 8.370 nan 0.000 0.528 235 T N 1.592 116.180 114.554 0.055 0.000 2.809 235 T HA 0.237 4.588 4.350 0.001 0.000 0.296 235 T C -1.800 172.808 174.700 -0.152 0.000 1.015 235 T CA -1.332 60.734 62.100 -0.057 0.000 0.954 235 T CB 2.277 71.051 68.868 -0.156 0.000 0.950 235 T HN -0.072 nan 8.240 nan 0.000 0.450 236 P HA -0.134 nan 4.420 nan 0.000 0.218 236 P C 1.199 178.363 177.300 -0.227 0.000 1.149 236 P CA 1.096 64.104 63.100 -0.155 0.000 0.817 236 P CB 0.395 32.031 31.700 -0.107 0.000 0.785 237 E N 0.446 120.514 120.200 -0.219 0.000 2.435 237 E HA 0.020 4.371 4.350 0.001 0.000 0.195 237 E C 0.976 177.401 176.600 -0.291 0.000 1.029 237 E CA 0.171 56.437 56.400 -0.224 0.000 0.865 237 E CB -0.668 28.960 29.700 -0.120 0.000 0.833 237 E HN 0.176 nan 8.360 nan 0.000 0.510 238 V N -0.138 119.536 119.914 -0.400 0.000 2.465 238 V HA 0.336 4.457 4.120 0.001 0.000 0.279 238 V C -0.645 175.215 176.094 -0.389 0.000 1.045 238 V CA -0.951 61.104 62.300 -0.408 0.000 0.938 238 V CB 0.021 31.381 31.823 -0.772 0.000 0.986 238 V HN -0.029 nan 8.190 nan 0.000 0.467 239 Y N 3.681 123.791 120.300 -0.318 0.000 2.304 239 Y HA 0.654 5.205 4.550 0.001 0.000 0.327 239 Y C 0.793 176.250 175.900 -0.738 0.000 1.209 239 Y CA 0.384 58.222 58.100 -0.435 0.000 1.299 239 Y CB 1.488 39.745 38.460 -0.338 0.000 1.249 239 Y HN 1.003 nan 8.280 nan 0.000 0.519 240 A N 1.963 124.528 122.820 -0.425 0.000 2.319 240 A HA 0.651 4.972 4.320 0.001 0.000 0.310 240 A C 0.098 177.525 177.584 -0.261 0.000 1.152 240 A CA -0.400 51.380 52.037 -0.429 0.000 0.783 240 A CB 0.265 19.131 19.000 -0.224 0.000 1.184 240 A HN 0.884 nan 8.150 nan 0.000 0.474 241 G N 0.617 109.281 108.800 -0.226 0.000 2.483 241 G HA2 0.504 4.465 3.960 0.001 0.000 0.248 241 G HA3 0.504 4.465 3.960 0.001 0.000 0.248 241 G C -0.513 174.467 174.900 0.134 0.000 1.248 241 G CA -0.170 45.007 45.100 0.129 0.000 0.838 241 G HN 0.963 nan 8.290 nan 0.000 0.566 242 I N 1.151 121.821 120.570 0.166 0.000 2.607 242 I HA 0.374 4.544 4.170 0.001 0.000 0.290 242 I C -0.619 175.591 176.117 0.156 0.000 1.129 242 I CA -1.087 60.320 61.300 0.178 0.000 1.042 242 I CB 1.864 39.980 38.000 0.193 0.000 1.242 242 I HN 0.359 nan 8.210 nan 0.000 0.421 243 I N 7.636 128.295 120.570 0.148 0.000 2.363 243 I HA 0.340 4.511 4.170 0.001 0.000 0.292 243 I C 0.561 176.753 176.117 0.126 0.000 1.075 243 I CA -0.097 61.273 61.300 0.116 0.000 1.333 243 I CB 1.221 39.251 38.000 0.050 0.000 1.415 243 I HN 0.645 nan 8.210 nan 0.000 0.502 244 A N 5.657 128.546 122.820 0.114 0.000 3.079 244 A HA 0.278 4.599 4.320 0.001 0.000 0.315 244 A C 0.404 178.063 177.584 0.125 0.000 1.334 244 A CA -0.515 51.605 52.037 0.138 0.000 1.048 244 A CB -0.424 18.671 19.000 0.159 0.000 1.156 244 A HN 0.784 nan 8.150 nan 0.000 0.523 245 D N -0.180 120.238 120.400 0.031 0.000 2.503 245 D HA 0.220 4.861 4.640 0.001 0.000 0.218 245 D C 1.051 177.073 176.300 -0.464 0.000 1.183 245 D CA 0.606 54.587 54.000 -0.032 0.000 0.827 245 D CB -0.118 40.785 40.800 0.171 0.000 1.034 245 D HN 0.911 nan 8.370 nan 0.000 0.510 246 G N 0.327 108.726 108.800 -0.669 0.000 2.234 246 G HA2 -0.374 3.586 3.960 0.001 0.000 0.260 246 G HA3 -0.374 3.586 3.960 0.001 0.000 0.260 246 G C 0.561 174.962 174.900 -0.831 0.000 0.987 246 G CA 0.650 45.071 45.100 -1.132 0.000 0.625 246 G HN 0.348 nan 8.290 nan 0.000 0.532 247 F N -0.840 118.968 119.950 -0.236 0.000 2.490 247 F HA 0.330 4.857 4.527 0.001 0.000 0.280 247 F C 2.371 178.016 175.800 -0.259 0.000 1.030 247 F CA 1.108 58.971 58.000 -0.229 0.000 1.367 247 F CB -0.696 38.167 39.000 -0.227 0.000 1.131 247 F HN 0.193 nan 8.300 nan 0.000 0.632 248 H N -0.261 118.857 119.070 0.081 0.000 2.276 248 H HA 0.053 4.609 4.556 0.001 0.000 0.301 248 H C 0.441 175.749 175.328 -0.033 0.000 1.073 248 H CA 1.709 57.776 56.048 0.032 0.000 1.311 248 H CB -0.177 29.614 29.762 0.048 0.000 1.379 248 H HN 0.035 nan 8.280 nan 0.000 0.494 249 V N -0.697 119.240 119.914 0.038 0.000 2.715 249 V HA 0.242 4.362 4.120 0.001 0.000 0.310 249 V C -0.352 175.595 176.094 -0.245 0.000 1.054 249 V CA -1.225 61.018 62.300 -0.096 0.000 0.928 249 V CB 2.181 33.978 31.823 -0.042 0.000 1.007 249 V HN 0.179 nan 8.190 nan 0.000 0.437 250 D N 2.680 122.921 120.400 -0.265 0.000 2.458 250 D HA 0.036 4.677 4.640 0.001 0.000 0.243 250 D C 0.659 176.836 176.300 -0.205 0.000 1.146 250 D CA 0.389 54.224 54.000 -0.274 0.000 0.877 250 D CB 0.828 41.514 40.800 -0.191 0.000 1.176 250 D HN 0.670 nan 8.370 nan 0.000 0.461 251 Y N 2.826 123.073 120.300 -0.088 0.000 2.139 251 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 251 Y C 2.445 178.324 175.900 -0.034 0.000 1.179 251 Y CA 1.590 59.658 58.100 -0.054 0.000 1.161 251 Y CB -1.036 37.392 38.460 -0.052 0.000 0.970 251 Y HN 0.604 nan 8.280 nan 0.000 0.511 252 A N 0.369 123.253 122.820 0.107 0.000 1.908 252 A HA -0.249 4.072 4.320 0.001 0.000 0.218 252 A C 2.214 179.823 177.584 0.042 0.000 1.181 252 A CA 1.960 54.033 52.037 0.060 0.000 0.627 252 A CB -0.797 18.217 19.000 0.022 0.000 0.818 252 A HN 0.498 nan 8.150 nan 0.000 0.445 253 N N 0.139 118.820 118.700 -0.031 0.000 2.149 253 N HA -0.143 4.598 4.740 0.001 0.000 0.188 253 N C 1.628 177.207 175.510 0.116 0.000 1.019 253 N CA 1.686 54.697 53.050 -0.066 0.000 0.857 253 N CB -0.475 37.735 38.487 -0.461 0.000 0.997 253 N HN 0.628 nan 8.380 nan 0.000 0.426 254 I N 1.330 121.978 120.570 0.129 0.000 2.315 254 I HA -0.243 3.928 4.170 0.001 0.000 0.248 254 I C 2.457 178.692 176.117 0.196 0.000 1.117 254 I CA 1.018 62.441 61.300 0.204 0.000 1.404 254 I CB -0.158 37.965 38.000 0.206 0.000 1.071 254 I HN 0.208 nan 8.210 nan 0.000 0.419 255 R N 1.350 121.940 120.500 0.149 0.000 2.119 255 R HA 0.008 4.348 4.340 0.001 0.000 0.222 255 R C 2.101 178.477 176.300 0.127 0.000 1.088 255 R CA 0.955 57.137 56.100 0.138 0.000 0.984 255 R CB -0.659 29.695 30.300 0.089 0.000 0.884 255 R HN 0.270 nan 8.270 nan 0.000 0.447 256 I N 1.917 122.547 120.570 0.100 0.000 2.179 256 I HA -0.226 3.944 4.170 0.001 0.000 0.242 256 I C 2.734 178.867 176.117 0.028 0.000 1.088 256 I CA 1.440 62.769 61.300 0.049 0.000 1.357 256 I CB -0.586 37.447 38.000 0.055 0.000 1.051 256 I HN 0.339 nan 8.210 nan 0.000 0.409 257 A N 0.026 122.951 122.820 0.176 0.000 1.902 257 A HA -0.284 4.036 4.320 0.001 0.000 0.217 257 A C 2.353 180.019 177.584 0.138 0.000 1.181 257 A CA 1.749 53.932 52.037 0.243 0.000 0.623 257 A CB -1.117 18.147 19.000 0.441 0.000 0.818 257 A HN 0.526 nan 8.150 nan 0.000 0.443 258 H N 0.108 119.221 119.070 0.072 0.000 2.423 258 H HA -0.035 4.521 4.556 0.000 0.000 0.297 258 H C 1.592 176.918 175.328 -0.002 0.000 1.075 258 H CA 1.558 57.633 56.048 0.044 0.000 1.342 258 H CB 0.063 29.862 29.762 0.061 0.000 1.395 258 H HN 0.452 nan 8.280 nan 0.000 0.530 259 K N 0.251 120.611 120.400 -0.066 0.000 2.097 259 K HA -0.084 4.236 4.320 0.001 0.000 0.205 259 K C 2.302 178.786 176.600 -0.193 0.000 1.050 259 K CA 1.000 57.205 56.287 -0.137 0.000 0.938 259 K CB 0.132 32.593 32.500 -0.065 0.000 0.718 259 K HN 0.314 nan 8.250 nan 0.000 0.442 260 I N 1.091 121.536 120.570 -0.209 0.000 2.277 260 I HA -0.189 3.981 4.170 0.001 0.000 0.243 260 I C 2.079 178.085 176.117 -0.185 0.000 1.094 260 I CA 1.155 62.308 61.300 -0.245 0.000 1.393 260 I CB 0.104 37.815 38.000 -0.482 0.000 1.078 260 I HN -0.024 nan 8.210 nan 0.000 0.417 261 K N 0.607 120.913 120.400 -0.157 0.000 2.361 261 K HA 0.234 4.555 4.320 0.001 0.000 0.194 261 K C 1.305 177.758 176.600 -0.245 0.000 1.032 261 K CA 0.706 56.905 56.287 -0.146 0.000 1.048 261 K CB 0.030 32.501 32.500 -0.049 0.000 0.842 261 K HN 0.357 nan 8.250 nan 0.000 0.526 262 G N 3.268 111.854 108.800 -0.358 0.000 2.698 262 G HA2 -0.421 3.539 3.960 0.001 0.000 0.337 262 G HA3 -0.421 3.539 3.960 0.001 0.000 0.337 262 G C 0.803 175.490 174.900 -0.355 0.000 1.286 262 G CA 1.148 45.975 45.100 -0.455 0.000 1.000 262 G HN 0.500 nan 8.290 nan 0.000 0.547 263 E N 0.786 120.706 120.200 -0.466 0.000 2.516 263 E HA 0.029 4.380 4.350 0.001 0.000 0.199 263 E C 1.507 177.614 176.600 -0.822 0.000 1.069 263 E CA 1.026 56.810 56.400 -1.026 0.000 0.876 263 E CB -0.022 29.131 29.700 -0.913 0.000 0.843 263 E HN 0.453 nan 8.360 nan 0.000 0.530 264 K N 0.680 120.771 120.400 -0.516 0.000 2.426 264 K HA 0.113 4.434 4.320 0.001 0.000 0.193 264 K C 0.460 176.969 176.600 -0.151 0.000 1.028 264 K CA -0.180 55.796 56.287 -0.519 0.000 1.047 264 K CB 0.070 32.149 32.500 -0.702 0.000 0.821 264 K HN 0.160 nan 8.250 nan 0.000 0.513 265 L N 1.680 122.882 121.223 -0.035 0.000 2.319 265 L HA 0.133 4.473 4.340 0.001 0.000 0.280 265 L C -0.633 176.395 176.870 0.263 0.000 1.099 265 L CA -0.183 54.733 54.840 0.127 0.000 0.828 265 L CB 0.987 43.178 42.059 0.221 0.000 1.150 265 L HN -0.267 nan 8.230 nan 0.000 0.442 266 V N 6.422 126.470 119.914 0.223 0.000 2.555 266 V HA 0.404 4.525 4.120 0.001 0.000 0.302 266 V C 0.043 176.258 176.094 0.201 0.000 1.038 266 V CA -0.785 61.680 62.300 0.275 0.000 0.887 266 V CB 1.918 33.944 31.823 0.338 0.000 0.991 266 V HN 0.578 nan 8.190 nan 0.000 0.434 267 L N 4.836 126.148 121.223 0.149 0.000 2.349 267 L HA 0.615 4.955 4.340 0.001 0.000 0.275 267 L C -0.423 176.510 176.870 0.104 0.000 1.115 267 L CA -0.218 54.676 54.840 0.089 0.000 0.820 267 L CB 1.483 43.538 42.059 -0.007 0.000 1.135 267 L HN 0.350 nan 8.230 nan 0.000 0.445 268 V N 1.228 121.206 119.914 0.106 0.000 2.888 268 V HA 0.239 4.359 4.120 0.001 0.000 0.309 268 V C 0.640 176.782 176.094 0.081 0.000 1.114 268 V CA -0.092 62.277 62.300 0.115 0.000 0.940 268 V CB 2.408 34.334 31.823 0.172 0.000 1.021 268 V HN 0.952 nan 8.190 nan 0.000 0.426 269 T N -0.942 113.648 114.554 0.062 0.000 3.010 269 T HA 0.026 4.377 4.350 0.001 0.000 0.252 269 T C 0.959 175.686 174.700 0.045 0.000 1.047 269 T CA 1.092 63.219 62.100 0.046 0.000 1.140 269 T CB -0.187 68.692 68.868 0.019 0.000 0.885 269 T HN 0.771 nan 8.240 nan 0.000 0.464 270 D N 1.498 121.927 120.400 0.048 0.000 2.882 270 D HA -0.167 4.474 4.640 0.001 0.000 0.229 270 D C 0.283 176.620 176.300 0.062 0.000 1.167 270 D CA 0.621 54.659 54.000 0.064 0.000 0.759 270 D CB -1.461 39.385 40.800 0.076 0.000 1.088 270 D HN 0.947 nan 8.370 nan 0.000 0.425 271 A N -0.819 122.009 122.820 0.012 0.000 2.429 271 A HA 0.511 4.832 4.320 0.001 0.000 0.242 271 A C 0.764 178.280 177.584 -0.114 0.000 1.088 271 A CA 0.884 52.898 52.037 -0.040 0.000 0.784 271 A CB 0.691 19.646 19.000 -0.075 0.000 1.038 271 A HN 0.286 nan 8.150 nan 0.000 0.501 272 T N -0.357 114.058 114.554 -0.232 0.000 2.903 272 T HA 0.527 4.878 4.350 0.001 0.000 0.299 272 T C 1.351 175.671 174.700 -0.634 0.000 1.093 272 T CA 0.361 62.178 62.100 -0.471 0.000 1.002 272 T CB 1.541 70.122 68.868 -0.479 0.000 1.127 272 T HN 1.676 nan 8.240 nan 0.000 0.488 273 A N 4.370 126.723 122.820 -0.778 0.000 1.698 273 A HA -0.218 4.102 4.320 0.001 0.000 0.304 273 A C -0.609 176.655 177.584 -0.533 0.000 3.354 273 A CA 2.832 54.458 52.037 -0.685 0.000 0.884 273 A CB -2.466 16.018 19.000 -0.859 0.000 0.798 273 A HN 0.713 nan 8.150 nan 0.000 0.543 274 P HA -0.092 nan 4.420 nan 0.000 0.217 274 P C 0.846 177.972 177.300 -0.290 0.000 1.158 274 P CA 1.820 64.646 63.100 -0.457 0.000 0.887 274 P CB -0.388 30.780 31.700 -0.886 0.000 0.792 275 A N -0.668 121.970 122.820 -0.302 0.000 2.566 275 A HA 0.357 4.677 4.320 0.001 0.000 0.245 275 A C 1.615 179.123 177.584 -0.127 0.000 1.056 275 A CA 0.806 52.746 52.037 -0.162 0.000 0.757 275 A CB -1.374 17.536 19.000 -0.150 0.000 0.979 275 A HN 0.468 nan 8.150 nan 0.000 0.508 276 G N 0.662 109.425 108.800 -0.062 0.000 2.179 276 G HA2 0.161 4.121 3.960 0.001 0.000 0.260 276 G HA3 0.161 4.121 3.960 0.001 0.000 0.260 276 G C 0.467 175.337 174.900 -0.050 0.000 0.977 276 G CA 0.855 45.916 45.100 -0.063 0.000 0.641 276 G HN 2.266 nan 8.290 nan 0.000 0.533 277 A N -0.732 122.067 122.820 -0.035 0.000 2.443 277 A HA 0.921 5.242 4.320 0.001 0.000 0.278 277 A C -0.299 177.317 177.584 0.054 0.000 1.252 277 A CA 0.354 52.380 52.037 -0.017 0.000 0.816 277 A CB 1.395 20.357 19.000 -0.062 0.000 1.369 277 A HN 0.979 nan 8.150 nan 0.000 0.446 278 E N -0.141 120.094 120.200 0.058 0.000 2.199 278 E HA 0.693 5.043 4.350 0.001 0.000 0.265 278 E C -1.071 175.597 176.600 0.114 0.000 0.882 278 E CA -0.306 56.156 56.400 0.103 0.000 0.759 278 E CB 1.178 30.914 29.700 0.061 0.000 1.148 278 E HN 0.643 nan 8.360 nan 0.000 0.412 279 M N 3.424 123.147 119.600 0.204 0.000 2.622 279 M HA 0.255 4.735 4.480 0.001 0.000 0.276 279 M C -0.807 175.650 176.300 0.261 0.000 1.265 279 M CA -0.477 54.941 55.300 0.196 0.000 0.850 279 M CB 2.000 34.700 32.600 0.167 0.000 1.720 279 M HN 0.652 nan 8.290 nan 0.000 0.465 280 D N -0.181 120.379 120.400 0.267 0.000 2.369 280 D HA 0.101 4.742 4.640 0.001 0.000 0.231 280 D C -0.624 176.003 176.300 0.544 0.000 0.967 280 D CA 1.549 55.764 54.000 0.357 0.000 0.905 280 D CB 0.453 41.460 40.800 0.345 0.000 1.044 280 D HN 0.458 nan 8.370 nan 0.000 0.487 281 Y N -1.872 118.574 120.300 0.242 0.000 2.930 281 Y HA 0.484 5.034 4.550 0.001 0.000 0.336 281 Y C -1.751 174.301 175.900 0.254 0.000 1.416 281 Y CA -1.836 56.379 58.100 0.191 0.000 1.091 281 Y CB 0.426 38.848 38.460 -0.062 0.000 1.631 281 Y HN -0.091 nan 8.280 nan 0.000 0.436 282 F N -1.078 118.639 119.950 -0.389 0.000 2.978 282 F HA 0.690 5.217 4.527 0.001 0.000 0.324 282 F C -2.251 173.411 175.800 -0.229 0.000 1.157 282 F CA -1.759 55.972 58.000 -0.448 0.000 0.879 282 F CB 1.114 39.937 39.000 -0.296 0.000 1.364 282 F HN 0.471 nan 8.300 nan 0.000 0.465 283 I N 2.761 123.250 120.570 -0.134 0.000 2.307 283 I HA 0.246 4.417 4.170 0.001 0.000 0.287 283 I C -1.180 174.970 176.117 0.055 0.000 1.054 283 I CA -0.194 61.047 61.300 -0.098 0.000 1.218 283 I CB 0.923 38.906 38.000 -0.027 0.000 1.398 283 I HN 0.513 nan 8.210 nan 0.000 0.475 284 F N 6.631 126.479 119.950 -0.170 0.000 2.368 284 F HA 0.178 4.705 4.527 0.001 0.000 0.362 284 F C 0.956 176.736 175.800 -0.034 0.000 1.137 284 F CA -0.740 57.255 58.000 -0.008 0.000 1.161 284 F CB 0.974 39.968 39.000 -0.010 0.000 1.265 284 F HN 0.165 nan 8.300 nan 0.000 0.530 285 V N 7.544 127.650 119.914 0.320 0.000 5.885 285 V HA -0.267 3.854 4.120 0.001 0.000 0.155 285 V C 0.745 176.884 176.094 0.076 0.000 0.755 285 V CA 1.819 64.199 62.300 0.134 0.000 0.552 285 V CB -1.172 30.703 31.823 0.087 0.000 0.485 285 V HN 1.240 nan 8.190 nan 0.000 0.381 286 G N 3.898 112.732 108.800 0.056 0.000 4.024 286 G HA2 -0.231 3.730 3.960 0.001 0.000 0.206 286 G HA3 -0.231 3.730 3.960 0.001 0.000 0.206 286 G C 0.091 174.995 174.900 0.007 0.000 1.608 286 G CA 0.212 45.330 45.100 0.029 0.000 1.221 286 G HN 1.377 nan 8.290 nan 0.000 0.623 287 K N 2.274 122.669 120.400 -0.009 0.000 2.118 287 K HA 0.558 4.879 4.320 0.001 0.000 0.264 287 K C 0.135 176.656 176.600 -0.131 0.000 1.000 287 K CA -0.466 55.789 56.287 -0.053 0.000 0.929 287 K CB 1.312 33.783 32.500 -0.050 0.000 1.021 287 K HN 0.554 nan 8.250 nan 0.000 0.463 288 K N 1.686 121.995 120.400 -0.151 0.000 2.310 288 K HA 0.115 4.435 4.320 0.001 0.000 0.290 288 K C -0.855 175.465 176.600 -0.467 0.000 1.077 288 K CA -0.530 55.612 56.287 -0.242 0.000 0.922 288 K CB 0.660 32.983 32.500 -0.295 0.000 1.057 288 K HN 0.398 nan 8.250 nan 0.000 0.479 289 V N 4.949 124.524 119.914 -0.566 0.000 2.294 289 V HA 0.163 4.283 4.120 0.001 0.000 0.272 289 V C -0.685 175.253 176.094 -0.261 0.000 1.027 289 V CA -1.015 60.972 62.300 -0.522 0.000 0.823 289 V CB -0.728 30.622 31.823 -0.789 0.000 1.030 289 V HN 0.514 nan 8.190 nan 0.000 0.457 290 Y N 3.404 123.763 120.300 0.099 0.000 2.425 290 Y HA 0.257 4.807 4.550 0.001 0.000 0.331 290 Y C 0.173 176.244 175.900 0.285 0.000 1.157 290 Y CA -0.364 57.854 58.100 0.196 0.000 1.372 290 Y CB 0.261 38.768 38.460 0.079 0.000 1.253 290 Y HN 0.585 nan 8.280 nan 0.000 0.536 291 Y N 4.381 124.871 120.300 0.317 0.000 2.535 291 Y HA 0.385 4.935 4.550 0.001 0.000 0.349 291 Y C -0.471 175.512 175.900 0.139 0.000 0.992 291 Y CA -1.678 56.545 58.100 0.205 0.000 1.248 291 Y CB 0.105 38.675 38.460 0.183 0.000 1.124 291 Y HN 0.483 nan 8.280 nan 0.000 0.520 292 R N 4.113 124.727 120.500 0.189 0.000 2.335 292 R HA 0.239 4.580 4.340 0.001 0.000 0.302 292 R C -0.919 175.310 176.300 -0.119 0.000 1.147 292 R CA -0.522 55.566 56.100 -0.019 0.000 1.111 292 R CB -0.263 30.047 30.300 0.016 0.000 1.122 292 R HN 0.559 nan 8.270 nan 0.000 0.557 293 D N 2.174 122.410 120.400 -0.274 0.000 2.735 293 D HA -0.204 4.437 4.640 0.001 0.000 0.235 293 D C 0.984 177.226 176.300 -0.096 0.000 1.175 293 D CA 2.227 56.100 54.000 -0.211 0.000 0.683 293 D CB -0.879 39.866 40.800 -0.092 0.000 1.008 293 D HN 0.853 nan 8.370 nan 0.000 0.416 294 G N -0.970 107.761 108.800 -0.116 0.000 2.376 294 G HA2 -0.290 3.670 3.960 0.001 0.000 0.208 294 G HA3 -0.290 3.670 3.960 0.001 0.000 0.208 294 G C 0.422 175.548 174.900 0.377 0.000 1.032 294 G CA 0.169 45.420 45.100 0.252 0.000 0.641 294 G HN 0.561 nan 8.290 nan 0.000 0.503 295 K N 0.272 120.706 120.400 0.057 0.000 2.098 295 K HA 0.636 4.956 4.320 0.001 0.000 0.258 295 K C -0.410 176.241 176.600 0.085 0.000 0.973 295 K CA -0.460 55.648 56.287 -0.298 0.000 0.898 295 K CB 1.271 33.331 32.500 -0.733 0.000 1.057 295 K HN 0.218 nan 8.250 nan 0.000 0.447 296 C N 3.089 122.390 119.300 0.003 0.000 2.350 296 C HA 0.598 5.059 4.460 0.001 0.000 0.348 296 C C -0.734 174.286 174.990 0.052 0.000 1.260 296 C CA -0.670 58.417 59.018 0.115 0.000 1.966 296 C CB 0.060 27.901 27.740 0.168 0.000 2.380 296 C HN 0.549 nan 8.230 nan 0.000 0.535 297 V N 1.074 121.049 119.914 0.100 0.000 2.697 297 V HA 0.488 4.608 4.120 0.001 0.000 0.300 297 V C -0.841 175.317 176.094 0.105 0.000 1.115 297 V CA -0.880 61.462 62.300 0.070 0.000 0.912 297 V CB 1.550 33.407 31.823 0.057 0.000 1.024 297 V HN 0.908 nan 8.190 nan 0.000 0.431 298 D N 2.146 122.579 120.400 0.056 0.000 2.382 298 D HA 0.163 4.803 4.640 0.001 0.000 0.245 298 D C 1.235 177.617 176.300 0.136 0.000 1.120 298 D CA 0.250 54.283 54.000 0.056 0.000 0.890 298 D CB 1.128 41.933 40.800 0.008 0.000 1.201 298 D HN 0.918 nan 8.370 nan 0.000 0.433 299 E N 2.070 122.415 120.200 0.241 0.000 2.355 299 E HA -0.456 3.895 4.350 0.001 0.000 0.209 299 E C 0.825 177.465 176.600 0.066 0.000 1.050 299 E CA 1.572 58.112 56.400 0.233 0.000 0.843 299 E CB -0.482 29.360 29.700 0.237 0.000 0.742 299 E HN 0.467 nan 8.360 nan 0.000 0.489 300 N N 0.512 119.241 118.700 0.049 0.000 2.309 300 N HA -0.071 4.670 4.740 0.001 0.000 0.182 300 N C 1.565 177.078 175.510 0.004 0.000 1.018 300 N CA 1.487 54.545 53.050 0.014 0.000 0.876 300 N CB 0.197 38.691 38.487 0.010 0.000 0.972 300 N HN 0.552 nan 8.380 nan 0.000 0.434 301 G N -0.169 108.642 108.800 0.017 0.000 2.184 301 G HA2 -0.234 3.727 3.960 0.001 0.000 0.206 301 G HA3 -0.234 3.727 3.960 0.001 0.000 0.206 301 G C 0.017 174.908 174.900 -0.016 0.000 0.995 301 G CA 0.186 45.285 45.100 -0.002 0.000 0.651 301 G HN 0.316 nan 8.290 nan 0.000 0.511 302 T N 2.212 116.763 114.554 -0.005 0.000 2.867 302 T HA 0.369 4.720 4.350 0.001 0.000 0.297 302 T C 0.753 175.439 174.700 -0.022 0.000 0.989 302 T CA 0.148 62.240 62.100 -0.015 0.000 1.159 302 T CB 1.637 70.504 68.868 -0.002 0.000 0.928 302 T HN 0.926 nan 8.240 nan 0.000 0.538 303 L N 3.866 125.056 121.223 -0.055 0.000 2.678 303 L HA 0.210 4.551 4.340 0.001 0.000 0.285 303 L C 1.207 178.077 176.870 0.000 0.000 1.233 303 L CA 1.014 55.808 54.840 -0.076 0.000 0.920 303 L CB 0.112 42.082 42.059 -0.148 0.000 1.176 303 L HN 0.790 nan 8.230 nan 0.000 0.495 304 G N 2.696 111.524 108.800 0.046 0.000 2.641 304 G HA2 0.531 4.491 3.960 0.001 0.000 0.207 304 G HA3 0.531 4.491 3.960 0.001 0.000 0.207 304 G C 0.415 175.456 174.900 0.235 0.000 1.137 304 G CA 0.537 45.700 45.100 0.106 0.000 0.824 304 G HN 1.081 nan 8.290 nan 0.000 0.547 305 G N -0.893 108.091 108.800 0.307 0.000 2.588 305 G HA2 0.446 4.407 3.960 0.001 0.000 0.281 305 G HA3 0.446 4.407 3.960 0.001 0.000 0.281 305 G C -1.464 173.711 174.900 0.458 0.000 1.223 305 G CA 0.535 45.921 45.100 0.477 0.000 0.871 305 G HN 0.609 nan 8.290 nan 0.000 0.492 306 S N -1.147 114.787 115.700 0.390 0.000 2.500 306 S HA 0.651 5.122 4.470 0.001 0.000 0.301 306 S C 0.310 174.964 174.600 0.090 0.000 1.092 306 S CA 0.451 58.840 58.200 0.315 0.000 1.030 306 S CB 1.519 64.868 63.200 0.248 0.000 1.031 306 S HN 1.791 nan 8.310 nan 0.000 0.483 307 A N 4.110 126.968 122.820 0.063 0.000 2.594 307 A HA 0.432 4.752 4.320 0.001 0.000 0.287 307 A C -0.001 177.603 177.584 0.033 0.000 1.227 307 A CA -0.322 51.673 52.037 -0.069 0.000 0.952 307 A CB -0.227 18.648 19.000 -0.209 0.000 1.161 307 A HN 0.695 nan 8.150 nan 0.000 0.524 308 L N 0.072 121.346 121.223 0.085 0.000 2.452 308 L HA 0.460 4.800 4.340 0.001 0.000 0.267 308 L C 0.455 177.344 176.870 0.031 0.000 1.188 308 L CA 0.938 55.831 54.840 0.089 0.000 0.821 308 L CB 1.054 43.178 42.059 0.107 0.000 1.102 308 L HN 0.163 nan 8.230 nan 0.000 0.470 309 T N 2.676 117.247 114.554 0.029 0.000 2.932 309 T HA 0.278 4.628 4.350 0.001 0.000 0.289 309 T C 0.930 175.635 174.700 0.009 0.000 1.039 309 T CA -0.623 61.482 62.100 0.009 0.000 1.024 309 T CB 1.356 70.233 68.868 0.015 0.000 1.090 309 T HN 0.706 nan 8.240 nan 0.000 0.496 310 M N 2.907 122.528 119.600 0.036 0.000 2.117 310 M HA 0.092 4.572 4.480 0.001 0.000 0.262 310 M C 1.803 178.059 176.300 -0.073 0.000 1.065 310 M CA 1.303 56.622 55.300 0.032 0.000 1.114 310 M CB -0.666 32.054 32.600 0.200 0.000 1.361 310 M HN 0.714 nan 8.290 nan 0.000 0.408 311 I N 0.243 120.861 120.570 0.079 0.000 2.226 311 I HA -0.243 3.928 4.170 0.001 0.000 0.245 311 I C 1.899 177.927 176.117 -0.148 0.000 1.100 311 I CA 1.739 63.052 61.300 0.022 0.000 1.374 311 I CB -0.470 37.626 38.000 0.160 0.000 1.057 311 I HN 0.389 nan 8.210 nan 0.000 0.413 312 E N 0.445 120.593 120.200 -0.086 0.000 2.085 312 E HA -0.260 4.091 4.350 0.001 0.000 0.194 312 E C 2.260 178.759 176.600 -0.168 0.000 0.994 312 E CA 1.408 57.741 56.400 -0.112 0.000 0.801 312 E CB -0.392 29.298 29.700 -0.017 0.000 0.743 312 E HN 0.643 nan 8.360 nan 0.000 0.453 313 A N 0.896 123.631 122.820 -0.142 0.000 1.851 313 A HA -0.190 4.131 4.320 0.001 0.000 0.216 313 A C 2.543 179.979 177.584 -0.247 0.000 1.195 313 A CA 1.615 53.569 52.037 -0.138 0.000 0.622 313 A CB -0.956 17.984 19.000 -0.100 0.000 0.831 313 A HN 0.130 nan 8.150 nan 0.000 0.444 314 V N 0.405 120.092 119.914 -0.378 0.000 2.250 314 V HA -0.414 3.706 4.120 0.001 0.000 0.250 314 V C 2.796 178.545 176.094 -0.574 0.000 1.060 314 V CA 2.700 64.722 62.300 -0.463 0.000 1.030 314 V CB -1.105 30.359 31.823 -0.597 0.000 0.643 314 V HN 0.829 nan 8.190 nan 0.000 0.445 315 Q N 0.372 119.680 119.800 -0.820 0.000 2.014 315 Q HA -0.274 4.067 4.340 0.001 0.000 0.207 315 Q C 2.177 177.745 176.000 -0.720 0.000 0.993 315 Q CA 2.368 57.399 55.803 -1.286 0.000 0.850 315 Q CB -0.273 27.773 28.738 -1.153 0.000 0.916 315 Q HN 0.671 nan 8.270 nan 0.000 0.417 316 N N -0.330 118.108 118.700 -0.436 0.000 2.149 316 N HA -0.135 4.605 4.740 0.001 0.000 0.188 316 N C 1.753 177.058 175.510 -0.343 0.000 1.019 316 N CA 1.902 54.778 53.050 -0.291 0.000 0.857 316 N CB -0.538 37.942 38.487 -0.012 0.000 0.997 316 N HN 0.363 nan 8.380 nan 0.000 0.426 317 T N 0.821 115.212 114.554 -0.272 0.000 2.777 317 T HA -0.030 4.320 4.350 0.001 0.000 0.266 317 T C 2.214 176.762 174.700 -0.254 0.000 1.040 317 T CA 0.753 62.722 62.100 -0.217 0.000 1.141 317 T CB -0.260 68.497 68.868 -0.184 0.000 0.868 317 T HN -0.020 nan 8.240 nan 0.000 0.444 318 V N 1.162 120.900 119.914 -0.294 0.000 2.283 318 V HA -0.107 4.013 4.120 0.001 0.000 0.243 318 V C 2.486 178.427 176.094 -0.254 0.000 1.039 318 V CA 1.689 63.858 62.300 -0.219 0.000 1.016 318 V CB -0.444 31.295 31.823 -0.140 0.000 0.650 318 V HN 0.462 nan 8.190 nan 0.000 0.449 319 E N -1.405 118.555 120.200 -0.399 0.000 2.158 319 E HA -0.124 4.227 4.350 0.001 0.000 0.191 319 E C 2.103 178.317 176.600 -0.642 0.000 0.982 319 E CA 0.929 57.027 56.400 -0.503 0.000 0.823 319 E CB 0.067 29.401 29.700 -0.611 0.000 0.766 319 E HN 0.673 nan 8.360 nan 0.000 0.468 320 H N -1.668 117.143 119.070 -0.431 0.000 2.615 320 H HA 0.143 4.699 4.556 0.000 0.000 0.275 320 H C 1.938 176.993 175.328 -0.455 0.000 0.981 320 H CA 0.441 56.138 56.048 -0.585 0.000 1.252 320 H CB 0.492 29.488 29.762 -1.276 0.000 1.447 320 H HN 0.001 nan 8.280 nan 0.000 0.498 321 V N 0.076 119.818 119.914 -0.286 0.000 2.951 321 V HA 0.081 4.202 4.120 0.001 0.000 0.255 321 V C 1.760 177.805 176.094 -0.082 0.000 1.088 321 V CA 1.165 63.390 62.300 -0.125 0.000 1.109 321 V CB -0.389 31.386 31.823 -0.081 0.000 0.724 321 V HN 0.716 nan 8.190 nan 0.000 0.471 322 G N 0.678 109.410 108.800 -0.112 0.000 2.148 322 G HA2 -0.256 3.704 3.960 0.001 0.000 0.254 322 G HA3 -0.256 3.704 3.960 0.001 0.000 0.254 322 G C 0.128 174.994 174.900 -0.058 0.000 0.981 322 G CA 0.199 45.257 45.100 -0.070 0.000 0.670 322 G HN 0.483 nan 8.290 nan 0.000 0.528 323 I N 1.509 122.021 120.570 -0.097 0.000 2.395 323 I HA 0.479 4.649 4.170 0.001 0.000 0.289 323 I C 1.275 177.348 176.117 -0.072 0.000 1.023 323 I CA -0.270 60.964 61.300 -0.110 0.000 1.350 323 I CB 1.351 39.208 38.000 -0.240 0.000 1.409 323 I HN 0.321 nan 8.210 nan 0.000 0.507 324 A N 5.499 128.307 122.820 -0.020 0.000 2.531 324 A HA 0.011 4.331 4.320 0.001 0.000 0.236 324 A C 1.006 178.596 177.584 0.010 0.000 1.062 324 A CA -0.296 51.751 52.037 0.016 0.000 0.760 324 A CB 0.258 19.289 19.000 0.052 0.000 0.995 324 A HN 0.817 nan 8.150 nan 0.000 0.501 325 L N 1.858 123.106 121.223 0.041 0.000 2.021 325 L HA -0.240 4.100 4.340 0.001 0.000 0.215 325 L C 2.273 179.132 176.870 -0.018 0.000 1.074 325 L CA 3.082 57.938 54.840 0.026 0.000 0.760 325 L CB -0.769 41.336 42.059 0.077 0.000 0.889 325 L HN 0.930 nan 8.230 nan 0.000 0.433 326 D N -1.220 119.234 120.400 0.091 0.000 2.149 326 D HA -0.295 4.346 4.640 0.001 0.000 0.198 326 D C 1.890 178.222 176.300 0.053 0.000 0.990 326 D CA 1.641 55.732 54.000 0.151 0.000 0.839 326 D CB -0.313 40.660 40.800 0.288 0.000 0.948 326 D HN 0.558 nan 8.370 nan 0.000 0.460 327 E N 0.872 121.097 120.200 0.042 0.000 2.158 327 E HA 0.053 4.404 4.350 0.001 0.000 0.191 327 E C 2.022 178.589 176.600 -0.053 0.000 0.982 327 E CA 1.476 57.902 56.400 0.043 0.000 0.823 327 E CB -0.429 29.327 29.700 0.094 0.000 0.766 327 E HN 0.331 nan 8.360 nan 0.000 0.468 328 A N 0.512 123.273 122.820 -0.099 0.000 1.897 328 A HA -0.035 4.285 4.320 0.001 0.000 0.215 328 A C 2.278 179.735 177.584 -0.211 0.000 1.181 328 A CA 1.013 52.953 52.037 -0.162 0.000 0.620 328 A CB -0.698 18.197 19.000 -0.175 0.000 0.821 328 A HN 0.323 nan 8.150 nan 0.000 0.443 329 L N -0.838 120.270 121.223 -0.190 0.000 2.013 329 L HA -0.273 4.068 4.340 0.001 0.000 0.212 329 L C 2.902 179.650 176.870 -0.202 0.000 1.073 329 L CA 1.855 56.584 54.840 -0.186 0.000 0.753 329 L CB -0.471 41.533 42.059 -0.091 0.000 0.890 329 L HN 0.382 nan 8.230 nan 0.000 0.432 330 R N -0.548 119.797 120.500 -0.258 0.000 2.105 330 R HA -0.166 4.174 4.340 0.001 0.000 0.239 330 R C 2.196 178.035 176.300 -0.769 0.000 1.135 330 R CA 1.491 57.265 56.100 -0.543 0.000 0.967 330 R CB -0.272 29.606 30.300 -0.705 0.000 0.861 330 R HN 0.369 nan 8.270 nan 0.000 0.442 331 M N -0.687 118.645 119.600 -0.447 0.000 2.632 331 M HA -0.041 4.439 4.480 0.001 0.000 0.256 331 M C 1.674 177.945 176.300 -0.050 0.000 1.080 331 M CA 0.953 56.213 55.300 -0.066 0.000 1.084 331 M CB 0.364 33.015 32.600 0.085 0.000 1.439 331 M HN 0.155 nan 8.290 nan 0.000 0.509 332 A N -0.813 121.907 122.820 -0.167 0.000 2.390 332 A HA 0.156 4.477 4.320 0.001 0.000 0.232 332 A C 1.674 179.249 177.584 -0.015 0.000 1.233 332 A CA 0.846 52.783 52.037 -0.166 0.000 0.907 332 A CB -0.128 18.567 19.000 -0.509 0.000 0.967 332 A HN 0.465 nan 8.150 nan 0.000 0.512 333 T N -4.233 110.309 114.554 -0.020 0.000 3.511 333 T HA 0.206 4.557 4.350 0.001 0.000 0.220 333 T C 1.635 176.361 174.700 0.043 0.000 0.962 333 T CA 0.479 62.616 62.100 0.061 0.000 1.099 333 T CB -0.587 68.341 68.868 0.101 0.000 1.197 333 T HN -0.020 nan 8.240 nan 0.000 0.343 334 L N 0.154 121.357 121.223 -0.034 0.000 1.994 334 L HA -0.014 4.327 4.340 0.001 0.000 0.208 334 L C 2.757 179.761 176.870 0.224 0.000 1.071 334 L CA 1.963 56.836 54.840 0.055 0.000 0.745 334 L CB -0.480 41.587 42.059 0.013 0.000 0.892 334 L HN 0.300 nan 8.230 nan 0.000 0.431 335 Y N 0.347 120.730 120.300 0.138 0.000 2.097 335 Y HA -0.150 4.401 4.550 0.000 0.000 0.282 335 Y C -0.106 175.854 175.900 0.099 0.000 1.152 335 Y CA 0.457 58.669 58.100 0.186 0.000 1.136 335 Y CB -2.760 35.839 38.460 0.231 0.000 0.975 335 Y HN 0.297 nan 8.280 nan 0.000 0.498 336 P HA -0.133 nan 4.420 nan 0.000 0.216 336 P C 1.561 178.888 177.300 0.045 0.000 1.153 336 P CA 2.215 65.395 63.100 0.133 0.000 0.848 336 P CB -0.173 31.612 31.700 0.142 0.000 0.787 337 A N 0.839 123.703 122.820 0.073 0.000 1.859 337 A HA -0.276 4.044 4.320 0.001 0.000 0.218 337 A C 2.331 179.928 177.584 0.021 0.000 1.209 337 A CA 2.623 54.690 52.037 0.050 0.000 0.639 337 A CB -1.543 17.501 19.000 0.074 0.000 0.835 337 A HN 0.087 nan 8.150 nan 0.000 0.450 338 K N -0.772 119.664 120.400 0.059 0.000 2.032 338 K HA -0.222 4.098 4.320 0.001 0.000 0.218 338 K C 2.279 178.804 176.600 -0.125 0.000 1.054 338 K CA 1.714 58.025 56.287 0.041 0.000 0.941 338 K CB -0.443 32.161 32.500 0.173 0.000 0.720 338 K HN 0.487 nan 8.250 nan 0.000 0.449 339 A N 1.312 123.900 122.820 -0.387 0.000 1.948 339 A HA -0.159 4.161 4.320 0.001 0.000 0.220 339 A C 1.900 179.336 177.584 -0.247 0.000 1.177 339 A CA 1.853 53.500 52.037 -0.650 0.000 0.636 339 A CB -0.788 17.812 19.000 -0.666 0.000 0.815 339 A HN 0.551 nan 8.150 nan 0.000 0.449 340 I N -4.626 115.855 120.570 -0.150 0.000 3.891 340 I HA 0.472 4.643 4.170 0.001 0.000 0.331 340 I C 0.993 177.076 176.117 -0.057 0.000 1.406 340 I CA 0.406 61.642 61.300 -0.107 0.000 1.139 340 I CB -0.604 37.333 38.000 -0.105 0.000 1.056 340 I HN 0.348 nan 8.210 nan 0.000 0.399 341 G N 2.673 111.449 108.800 -0.040 0.000 2.249 341 G HA2 -0.259 3.702 3.960 0.001 0.000 0.273 341 G HA3 -0.259 3.702 3.960 0.001 0.000 0.273 341 G C 0.554 175.454 174.900 0.001 0.000 1.036 341 G CA 0.500 45.596 45.100 -0.008 0.000 0.824 341 G HN 0.838 nan 8.290 nan 0.000 0.504 342 V N -2.419 117.498 119.914 0.005 0.000 3.376 342 V HA 0.382 4.503 4.120 0.001 0.000 0.313 342 V C 1.474 177.587 176.094 0.032 0.000 1.393 342 V CA 1.116 63.425 62.300 0.016 0.000 1.125 342 V CB 0.305 32.137 31.823 0.014 0.000 1.037 342 V HN 0.417 nan 8.190 nan 0.000 0.440 343 D N -0.782 119.641 120.400 0.039 0.000 2.347 343 D HA -0.119 4.521 4.640 0.001 0.000 0.215 343 D C 1.703 178.034 176.300 0.052 0.000 0.976 343 D CA 0.550 54.584 54.000 0.056 0.000 0.884 343 D CB -0.111 40.734 40.800 0.075 0.000 0.915 343 D HN 0.381 nan 8.370 nan 0.000 0.526 344 E N 0.377 120.602 120.200 0.042 0.000 2.265 344 E HA -0.153 4.197 4.350 0.001 0.000 0.196 344 E C 1.451 178.072 176.600 0.035 0.000 0.996 344 E CA 1.046 57.469 56.400 0.037 0.000 0.832 344 E CB 0.168 29.886 29.700 0.030 0.000 0.756 344 E HN 0.709 nan 8.360 nan 0.000 0.491 345 K N -1.795 118.627 120.400 0.036 0.000 2.544 345 K HA 0.243 4.564 4.320 0.001 0.000 0.213 345 K C 0.786 177.411 176.600 0.042 0.000 1.392 345 K CA -0.026 56.282 56.287 0.035 0.000 0.980 345 K CB 0.705 33.222 32.500 0.028 0.000 1.177 345 K HN -0.141 nan 8.250 nan 0.000 0.570 346 L N -0.492 120.760 121.223 0.049 0.000 2.303 346 L HA 0.609 4.949 4.340 0.001 0.000 0.256 346 L C 0.499 177.409 176.870 0.067 0.000 1.034 346 L CA -0.538 54.337 54.840 0.058 0.000 0.832 346 L CB 2.078 44.174 42.059 0.061 0.000 1.403 346 L HN 0.368 nan 8.230 nan 0.000 0.419 347 G N 0.754 109.600 108.800 0.078 0.000 2.234 347 G HA2 -0.240 3.720 3.960 0.001 0.000 0.235 347 G HA3 -0.240 3.720 3.960 0.001 0.000 0.235 347 G C -0.038 174.910 174.900 0.081 0.000 0.997 347 G CA 0.191 45.341 45.100 0.084 0.000 0.623 347 G HN 0.558 nan 8.290 nan 0.000 0.514 348 R N -0.016 120.530 120.500 0.075 0.000 2.686 348 R HA 0.720 5.061 4.340 0.001 0.000 0.283 348 R C -0.295 176.046 176.300 0.067 0.000 0.978 348 R CA -0.889 55.255 56.100 0.073 0.000 0.897 348 R CB 0.911 31.252 30.300 0.067 0.000 1.192 348 R HN 0.152 nan 8.270 nan 0.000 0.457 349 I N 5.670 126.282 120.570 0.070 0.000 2.260 349 I HA 0.219 4.389 4.170 0.001 0.000 0.297 349 I C -0.228 175.916 176.117 0.044 0.000 1.143 349 I CA 0.064 61.398 61.300 0.056 0.000 1.271 349 I CB -0.159 37.878 38.000 0.061 0.000 1.461 349 I HN 0.524 nan 8.210 nan 0.000 0.530 350 K N 5.411 125.833 120.400 0.037 0.000 2.556 350 K HA 0.432 4.753 4.320 0.001 0.000 0.274 350 K C -0.927 175.686 176.600 0.022 0.000 0.966 350 K CA -1.235 55.070 56.287 0.030 0.000 0.865 350 K CB 1.644 34.164 32.500 0.034 0.000 1.444 350 K HN 0.246 nan 8.250 nan 0.000 0.433 351 K N 0.572 120.982 120.400 0.017 0.000 2.489 351 K HA 0.196 4.517 4.320 0.001 0.000 0.278 351 K C 0.589 177.196 176.600 0.013 0.000 1.000 351 K CA 1.143 57.436 56.287 0.010 0.000 1.012 351 K CB 0.084 32.588 32.500 0.007 0.000 0.903 351 K HN 0.944 nan 8.250 nan 0.000 0.485 352 G N 2.744 111.550 108.800 0.010 0.000 2.232 352 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 352 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 352 G C 0.104 175.014 174.900 0.016 0.000 0.996 352 G CA 0.111 45.219 45.100 0.012 0.000 0.626 352 G HN 0.568 nan 8.290 nan 0.000 0.509 353 M N 0.679 120.290 119.600 0.019 0.000 2.291 353 M HA 0.527 5.008 4.480 0.001 0.000 0.324 353 M C 0.706 177.020 176.300 0.024 0.000 1.148 353 M CA -0.586 54.729 55.300 0.025 0.000 1.104 353 M CB 1.232 33.852 32.600 0.033 0.000 1.483 353 M HN 0.098 nan 8.290 nan 0.000 0.467 354 I N 1.547 122.135 120.570 0.030 0.000 2.618 354 I HA 0.008 4.178 4.170 0.001 0.000 0.284 354 I C 0.563 176.701 176.117 0.035 0.000 1.146 354 I CA 0.029 61.349 61.300 0.032 0.000 1.425 354 I CB 1.094 39.116 38.000 0.037 0.000 1.383 354 I HN 0.746 nan 8.210 nan 0.000 0.562 355 A N 6.015 128.855 122.820 0.032 0.000 2.993 355 A HA 0.121 4.442 4.320 0.001 0.000 0.281 355 A C -0.055 177.561 177.584 0.053 0.000 1.847 355 A CA 0.017 52.075 52.037 0.035 0.000 1.470 355 A CB -1.037 17.977 19.000 0.024 0.000 1.028 355 A HN 0.714 nan 8.150 nan 0.000 0.604 356 N N 1.399 120.129 118.700 0.050 0.000 2.800 356 N HA 0.511 5.252 4.740 0.001 0.000 0.240 356 N C -1.066 174.464 175.510 0.032 0.000 1.096 356 N CA -0.209 52.869 53.050 0.048 0.000 0.877 356 N CB 0.865 39.387 38.487 0.059 0.000 1.138 356 N HN 0.331 nan 8.380 nan 0.000 0.509 357 L N 0.216 121.452 121.223 0.022 0.000 2.286 357 L HA 0.672 5.012 4.340 0.001 0.000 0.265 357 L C 0.603 177.445 176.870 -0.047 0.000 1.012 357 L CA -0.539 54.311 54.840 0.016 0.000 0.818 357 L CB 1.710 43.800 42.059 0.052 0.000 1.337 357 L HN 0.200 nan 8.230 nan 0.000 0.438 358 T N 0.423 114.942 114.554 -0.058 0.000 2.900 358 T HA 0.649 4.999 4.350 0.001 0.000 0.295 358 T C -1.334 173.386 174.700 0.032 0.000 1.044 358 T CA -0.451 61.577 62.100 -0.120 0.000 0.995 358 T CB 2.293 70.906 68.868 -0.424 0.000 1.072 358 T HN 0.443 nan 8.240 nan 0.000 0.473 359 V N 4.873 124.812 119.914 0.042 0.000 2.531 359 V HA 0.939 5.059 4.120 0.001 0.000 0.301 359 V C -1.758 174.422 176.094 0.144 0.000 1.034 359 V CA -0.878 61.459 62.300 0.061 0.000 0.865 359 V CB 0.681 32.526 31.823 0.037 0.000 0.995 359 V HN 0.825 nan 8.190 nan 0.000 0.424 360 F N 3.606 123.556 119.950 -0.000 0.000 2.601 360 F HA 0.888 5.415 4.527 0.000 0.000 0.309 360 F C -0.654 175.118 175.800 -0.048 0.000 1.089 360 F CA -0.998 56.996 58.000 -0.010 0.000 0.940 360 F CB 1.049 40.069 39.000 0.032 0.000 1.273 360 F HN 0.634 nan 8.300 nan 0.000 0.450 361 D N 0.844 121.293 120.400 0.082 0.000 2.411 361 D HA 0.233 4.873 4.640 0.001 0.000 0.251 361 D C 0.929 177.178 176.300 -0.085 0.000 1.201 361 D CA -0.688 53.287 54.000 -0.040 0.000 0.996 361 D CB 0.743 41.541 40.800 -0.005 0.000 1.101 361 D HN 0.760 nan 8.370 nan 0.000 0.504 362 R N -0.630 119.789 120.500 -0.134 0.000 2.303 362 R HA -0.041 4.300 4.340 0.001 0.000 0.225 362 R C -0.008 176.169 176.300 -0.206 0.000 1.114 362 R CA 1.020 57.003 56.100 -0.195 0.000 1.007 362 R CB -0.465 29.774 30.300 -0.103 0.000 0.861 362 R HN 0.285 nan 8.270 nan 0.000 0.471 363 D N -0.040 120.312 120.400 -0.081 0.000 2.340 363 D HA 0.092 4.733 4.640 0.001 0.000 0.217 363 D C -0.498 175.904 176.300 0.170 0.000 1.081 363 D CA 0.005 54.029 54.000 0.040 0.000 0.842 363 D CB 0.078 40.914 40.800 0.060 0.000 0.934 363 D HN 0.120 nan 8.370 nan 0.000 0.511 364 F N 0.242 120.276 119.950 0.141 0.000 3.058 364 F HA -0.251 4.276 4.527 0.000 0.000 0.295 364 F C -0.065 175.780 175.800 0.076 0.000 0.875 364 F CA -0.007 58.049 58.000 0.092 0.000 1.150 364 F CB -2.122 36.863 39.000 -0.025 0.000 1.175 364 F HN -0.028 nan 8.300 nan 0.000 0.599 365 N N 1.001 119.820 118.700 0.199 0.000 2.414 365 N HA 0.407 5.148 4.740 0.001 0.000 0.256 365 N C -0.075 175.540 175.510 0.175 0.000 1.029 365 N CA -0.300 52.839 53.050 0.149 0.000 0.948 365 N CB 1.781 40.327 38.487 0.098 0.000 1.102 365 N HN -0.016 nan 8.380 nan 0.000 0.496 366 V N 3.593 123.590 119.914 0.137 0.000 2.521 366 V HA 0.029 4.150 4.120 0.001 0.000 0.286 366 V C 1.558 177.686 176.094 0.057 0.000 1.034 366 V CA 0.260 62.628 62.300 0.113 0.000 1.045 366 V CB 0.960 32.804 31.823 0.035 0.000 0.974 366 V HN 0.542 nan 8.190 nan 0.000 0.480 367 K N 3.059 123.491 120.400 0.053 0.000 2.225 367 K HA 0.456 4.776 4.320 0.001 0.000 0.204 367 K C 0.500 177.079 176.600 -0.035 0.000 1.047 367 K CA 1.108 57.409 56.287 0.022 0.000 0.970 367 K CB 0.779 33.303 32.500 0.041 0.000 0.939 367 K HN 0.757 nan 8.250 nan 0.000 0.472 368 A N -0.133 122.641 122.820 -0.076 0.000 2.524 368 A HA 0.667 4.987 4.320 0.001 0.000 0.289 368 A C -1.179 176.261 177.584 -0.240 0.000 1.248 368 A CA -0.342 51.555 52.037 -0.233 0.000 0.712 368 A CB 1.844 20.588 19.000 -0.426 0.000 1.312 368 A HN -0.029 nan 8.150 nan 0.000 0.441 369 T N -0.012 114.324 114.554 -0.364 0.000 3.172 369 T HA 0.497 4.848 4.350 0.001 0.000 0.320 369 T C -1.835 172.729 174.700 -0.227 0.000 1.085 369 T CA -0.053 61.900 62.100 -0.245 0.000 1.052 369 T CB 1.132 69.873 68.868 -0.211 0.000 1.107 369 T HN 1.815 nan 8.240 nan 0.000 0.458 370 V N 5.430 125.300 119.914 -0.074 0.000 2.384 370 V HA 0.885 5.005 4.120 0.001 0.000 0.287 370 V C -1.138 174.988 176.094 0.052 0.000 1.020 370 V CA -0.247 62.082 62.300 0.049 0.000 0.850 370 V CB 1.265 33.226 31.823 0.230 0.000 0.987 370 V HN 0.640 nan 8.190 nan 0.000 0.436 371 V N 7.254 127.209 119.914 0.067 0.000 2.444 371 V HA 0.551 4.672 4.120 0.001 0.000 0.294 371 V C 0.445 176.592 176.094 0.088 0.000 1.022 371 V CA -0.717 61.630 62.300 0.078 0.000 0.850 371 V CB 1.359 33.241 31.823 0.098 0.000 0.992 371 V HN 1.013 nan 8.190 nan 0.000 0.426 372 N N 4.042 122.790 118.700 0.081 0.000 2.693 372 N HA -0.250 4.491 4.740 0.001 0.000 0.249 372 N C 1.178 176.744 175.510 0.095 0.000 1.119 372 N CA 1.357 54.452 53.050 0.076 0.000 0.717 372 N CB -0.896 37.632 38.487 0.069 0.000 1.071 372 N HN 1.513 nan 8.380 nan 0.000 0.555 373 G N -1.054 107.818 108.800 0.120 0.000 2.241 373 G HA2 -0.341 3.620 3.960 0.001 0.000 0.244 373 G HA3 -0.341 3.620 3.960 0.001 0.000 0.244 373 G C 0.001 175.072 174.900 0.284 0.000 0.998 373 G CA 0.472 45.685 45.100 0.188 0.000 0.621 373 G HN 0.446 nan 8.290 nan 0.000 0.519 374 Q N 0.026 119.937 119.800 0.186 0.000 2.296 374 Q HA 0.615 4.956 4.340 0.001 0.000 0.262 374 Q C -0.342 175.765 176.000 0.178 0.000 0.981 374 Q CA -0.422 55.476 55.803 0.159 0.000 0.905 374 Q CB 0.457 29.250 28.738 0.091 0.000 1.186 374 Q HN 0.440 nan 8.270 nan 0.000 0.399 375 Y N 2.060 122.379 120.300 0.031 0.000 2.310 375 Y HA 0.435 4.985 4.550 0.001 0.000 0.326 375 Y C -0.189 175.698 175.900 -0.020 0.000 1.151 375 Y CA -0.041 58.064 58.100 0.008 0.000 1.195 375 Y CB 0.927 39.332 38.460 -0.092 0.000 1.210 375 Y HN 0.622 nan 8.280 nan 0.000 0.483 376 E N 3.729 123.614 120.200 -0.525 0.000 2.380 376 E HA 0.214 4.565 4.350 0.001 0.000 0.281 376 E C -1.571 174.794 176.600 -0.392 0.000 0.999 376 E CA -0.806 55.416 56.400 -0.297 0.000 0.800 376 E CB 1.718 31.324 29.700 -0.155 0.000 1.228 376 E HN 0.718 nan 8.360 nan 0.000 0.436 377 Q N 0.000 119.680 119.800 -0.200 0.000 2.315 377 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 377 Q CA 0.000 55.715 55.803 -0.148 0.000 1.022 377 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 377 Q HN 0.000 nan 8.270 nan 0.000 0.481