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 2iir_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRVLVINSGS SSIKYQLIEM EGEKVLCKGI AERIGIEGSR LVHRVGDEKH DATA SEQUENCE VIERELPDHE EALKLILNTL VDEKLGVIKD LKEIDAVGHR VVHGGERFKE DATA SEQUENCE SVLVDEEVLK AIEEVSPLAP LHNPANLMGI KAAMKLLPGV PNVAVFDTAF DATA SEQUENCE HQTIPQKAYL YAIPYEYYEK YKIRRYGFHG TSHRYVSKRA AEILGKKLEE DATA SEQUENCE LKIITCHIGN GASVAAVKYG KCVDTSMGFT PLEGLVMGTR SGDLDPAIPF DATA SEQUENCE FIMEKEGISP QEMYDILNKK SGVYGLSKGF SSDMRDIEEA ALKGDEWCKL DATA SEQUENCE VLEIYDYRIA KYIGAYAAAM NGVDAIVFTA GVGENSPITR EDVCSYLEFL DATA SEQUENCE GVKLDKQKNE ETIRGKEGII STPDSRVKVL VVPTNEELMI ARDTKEIVEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 R N 2.680 123.176 120.500 -0.007 0.000 2.320 2 R HA 0.642 4.982 4.340 0.000 0.000 0.319 2 R C -1.217 175.073 176.300 -0.016 0.000 0.969 2 R CA -0.560 55.534 56.100 -0.009 0.000 0.857 2 R CB 1.832 32.128 30.300 -0.006 0.000 1.160 2 R HN 0.416 nan 8.270 nan 0.000 0.491 3 V N 4.810 124.712 119.914 -0.020 0.000 2.439 3 V HA 0.263 4.383 4.120 0.000 0.000 0.282 3 V C -0.288 175.785 176.094 -0.035 0.000 1.039 3 V CA -0.857 61.423 62.300 -0.033 0.000 0.913 3 V CB 1.517 33.316 31.823 -0.040 0.000 0.983 3 V HN 0.501 nan 8.190 nan 0.000 0.460 4 L N 6.907 128.099 121.223 -0.052 0.000 2.257 4 L HA 0.566 4.906 4.340 0.000 0.000 0.290 4 L C -0.328 176.482 176.870 -0.099 0.000 1.044 4 L CA 0.323 55.131 54.840 -0.053 0.000 0.810 4 L CB 1.320 43.339 42.059 -0.067 0.000 1.193 4 L HN 0.452 nan 8.230 nan 0.000 0.425 5 V N 7.052 126.927 119.914 -0.065 0.000 2.394 5 V HA 0.461 4.581 4.120 0.000 0.000 0.282 5 V C 0.245 176.294 176.094 -0.075 0.000 1.031 5 V CA -0.346 61.894 62.300 -0.100 0.000 0.881 5 V CB 1.350 33.129 31.823 -0.074 0.000 0.982 5 V HN 0.649 nan 8.190 nan 0.000 0.451 6 I N 4.405 124.882 120.570 -0.155 0.000 2.569 6 I HA 0.455 4.625 4.170 0.000 0.000 0.296 6 I C -0.164 175.941 176.117 -0.020 0.000 1.028 6 I CA -0.379 60.874 61.300 -0.078 0.000 1.082 6 I CB 1.966 39.869 38.000 -0.161 0.000 1.264 6 I HN 0.685 nan 8.210 nan 0.000 0.429 7 N N 4.278 123.003 118.700 0.042 0.000 2.609 7 N HA 0.248 4.988 4.740 0.000 0.000 0.268 7 N C -1.344 174.223 175.510 0.094 0.000 1.106 7 N CA -0.365 52.718 53.050 0.055 0.000 0.823 7 N CB 1.050 39.555 38.487 0.030 0.000 1.263 7 N HN 0.579 nan 8.380 nan 0.000 0.533 8 S N 1.443 117.212 115.700 0.115 0.000 2.410 8 S HA 0.551 5.021 4.470 0.000 0.000 0.304 8 S C 0.634 175.313 174.600 0.133 0.000 1.095 8 S CA -0.771 57.520 58.200 0.151 0.000 1.089 8 S CB 1.534 64.833 63.200 0.166 0.000 0.968 8 S HN 0.503 nan 8.310 nan 0.000 0.480 9 G N 1.378 110.277 108.800 0.165 0.000 2.511 9 G HA2 0.443 4.403 3.960 0.000 0.000 0.316 9 G HA3 0.443 4.403 3.960 0.000 0.000 0.316 9 G C 0.905 175.926 174.900 0.201 0.000 1.210 9 G CA -0.431 44.759 45.100 0.150 0.000 0.969 9 G HN 0.810 nan 8.290 nan 0.000 0.492 10 S N -1.025 114.743 115.700 0.113 0.000 2.400 10 S HA -0.137 4.333 4.470 0.000 0.000 0.232 10 S C 1.986 176.679 174.600 0.155 0.000 1.025 10 S CA 1.863 60.135 58.200 0.121 0.000 0.993 10 S CB -0.108 63.099 63.200 0.011 0.000 0.808 10 S HN 0.432 nan 8.310 nan 0.000 0.478 11 S N 0.433 116.186 115.700 0.088 0.000 2.540 11 S HA 0.399 4.869 4.470 0.000 0.000 0.222 11 S C 0.215 174.801 174.600 -0.024 0.000 1.008 11 S CA 0.083 58.293 58.200 0.017 0.000 0.939 11 S CB 0.087 63.293 63.200 0.009 0.000 0.865 11 S HN 0.814 nan 8.310 nan 0.000 0.499 12 S N 0.191 115.907 115.700 0.026 0.000 2.547 12 S HA 0.635 5.105 4.470 0.000 0.000 0.270 12 S C -1.272 173.382 174.600 0.090 0.000 1.150 12 S CA -0.906 57.303 58.200 0.015 0.000 0.850 12 S CB 1.010 64.228 63.200 0.030 0.000 1.118 12 S HN 0.188 nan 8.310 nan 0.000 0.461 13 I N 2.048 122.669 120.570 0.085 0.000 2.404 13 I HA 0.493 4.663 4.170 0.000 0.000 0.293 13 I C -0.271 175.931 176.117 0.143 0.000 0.992 13 I CA -0.689 60.698 61.300 0.145 0.000 1.149 13 I CB 1.946 40.042 38.000 0.161 0.000 1.315 13 I HN 0.795 nan 8.210 nan 0.000 0.446 14 K N 6.452 126.923 120.400 0.118 0.000 2.345 14 K HA 0.623 4.943 4.320 0.000 0.000 0.255 14 K C -1.549 175.099 176.600 0.080 0.000 0.934 14 K CA -0.771 55.550 56.287 0.058 0.000 0.801 14 K CB 1.848 34.336 32.500 -0.020 0.000 1.137 14 K HN 0.564 nan 8.250 nan 0.000 0.424 15 Y N -0.902 119.393 120.300 -0.009 0.000 2.536 15 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 15 Y C -1.101 174.788 175.900 -0.017 0.000 1.000 15 Y CA -1.117 56.967 58.100 -0.026 0.000 1.051 15 Y CB 1.988 40.427 38.460 -0.036 0.000 1.259 15 Y HN 0.577 nan 8.280 nan 0.000 0.468 16 Q N 2.489 122.352 119.800 0.105 0.000 2.372 16 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 16 Q C -1.977 174.089 176.000 0.111 0.000 1.078 16 Q CA -1.211 54.630 55.803 0.065 0.000 0.806 16 Q CB 3.338 32.065 28.738 -0.018 0.000 1.332 16 Q HN 0.791 nan 8.270 nan 0.000 0.435 17 L N 3.696 124.990 121.223 0.118 0.000 2.313 17 L HA 0.482 4.822 4.340 0.000 0.000 0.273 17 L C -1.409 175.483 176.870 0.037 0.000 1.028 17 L CA -0.032 54.852 54.840 0.075 0.000 0.871 17 L CB 0.673 42.788 42.059 0.094 0.000 1.242 17 L HN 0.532 nan 8.230 nan 0.000 0.434 18 I N 3.718 124.294 120.570 0.009 0.000 2.336 18 I HA 0.323 4.493 4.170 0.000 0.000 0.292 18 I C 0.289 176.404 176.117 -0.004 0.000 0.991 18 I CA -0.539 60.759 61.300 -0.003 0.000 1.227 18 I CB 1.463 39.450 38.000 -0.021 0.000 1.366 18 I HN 0.456 nan 8.210 nan 0.000 0.466 19 E N 6.585 126.784 120.200 -0.000 0.000 2.105 19 E HA 0.111 4.461 4.350 0.000 0.000 0.285 19 E C 0.481 177.079 176.600 -0.004 0.000 1.055 19 E CA -0.486 55.913 56.400 -0.001 0.000 0.843 19 E CB 0.989 30.691 29.700 0.003 0.000 1.067 19 E HN 0.510 nan 8.360 nan 0.000 0.398 20 M N 2.934 122.531 119.600 -0.006 0.000 2.539 20 M HA -0.082 4.398 4.480 0.000 0.000 0.261 20 M C 1.307 177.607 176.300 -0.001 0.000 1.069 20 M CA 1.104 56.401 55.300 -0.005 0.000 1.081 20 M CB -0.472 32.124 32.600 -0.007 0.000 1.412 20 M HN 0.496 nan 8.290 nan 0.000 0.482 21 E N -1.023 119.178 120.200 0.001 0.000 2.190 21 E HA 0.064 4.414 4.350 0.000 0.000 0.191 21 E C 1.829 178.431 176.600 0.004 0.000 0.978 21 E CA 0.770 57.172 56.400 0.003 0.000 0.839 21 E CB 0.131 29.833 29.700 0.003 0.000 0.787 21 E HN 0.544 nan 8.360 nan 0.000 0.473 22 G N 0.074 108.876 108.800 0.003 0.000 3.044 22 G HA2 -0.023 3.937 3.960 0.000 0.000 0.223 22 G HA3 -0.023 3.937 3.960 0.000 0.000 0.223 22 G C 0.034 174.936 174.900 0.004 0.000 1.123 22 G CA -0.280 44.822 45.100 0.004 0.000 0.765 22 G HN 0.115 nan 8.290 nan 0.000 0.546 23 E N -0.169 120.032 120.200 0.002 0.000 2.269 23 E HA -0.178 4.172 4.350 0.000 0.000 0.223 23 E C -0.367 176.232 176.600 -0.002 0.000 1.244 23 E CA 0.598 56.997 56.400 -0.001 0.000 0.713 23 E CB -0.816 28.887 29.700 0.004 0.000 1.178 23 E HN 0.467 nan 8.360 nan 0.000 0.370 24 K N 0.152 120.551 120.400 -0.002 0.000 2.221 24 K HA 0.423 4.743 4.320 0.000 0.000 0.258 24 K C -0.221 176.378 176.600 -0.001 0.000 0.944 24 K CA -0.735 55.551 56.287 -0.001 0.000 0.823 24 K CB 2.176 34.678 32.500 0.003 0.000 1.113 24 K HN -0.128 nan 8.250 nan 0.000 0.431 25 V N 5.450 125.363 119.914 -0.003 0.000 2.405 25 V HA -0.032 4.088 4.120 0.000 0.000 0.264 25 V C 1.018 177.120 176.094 0.014 0.000 1.048 25 V CA 0.020 62.321 62.300 0.002 0.000 0.966 25 V CB 0.623 32.440 31.823 -0.010 0.000 1.015 25 V HN 0.687 nan 8.190 nan 0.000 0.477 26 L N 5.529 126.769 121.223 0.029 0.000 2.131 26 L HA 0.095 4.435 4.340 0.000 0.000 0.206 26 L C 0.947 177.854 176.870 0.062 0.000 1.087 26 L CA 1.231 56.095 54.840 0.040 0.000 0.767 26 L CB -0.452 41.634 42.059 0.045 0.000 0.917 26 L HN 0.951 nan 8.230 nan 0.000 0.441 27 C N -2.469 116.888 119.300 0.094 0.000 3.312 27 C HA 0.667 5.127 4.460 0.000 0.000 0.332 27 C C -0.777 174.292 174.990 0.132 0.000 1.340 27 C CA -1.363 57.735 59.018 0.134 0.000 1.265 27 C CB 1.539 29.449 27.740 0.284 0.000 1.563 27 C HN 0.454 nan 8.230 nan 0.000 0.471 28 K N 1.774 122.209 120.400 0.059 0.000 2.522 28 K HA 0.974 5.294 4.320 0.000 0.000 0.275 28 K C -0.317 176.046 176.600 -0.394 0.000 1.006 28 K CA 0.002 56.181 56.287 -0.181 0.000 0.890 28 K CB 1.801 34.200 32.500 -0.167 0.000 1.475 28 K HN 2.272 nan 8.250 nan 0.000 0.441 29 G N 0.223 108.410 108.800 -1.021 0.000 2.427 29 G HA2 0.471 4.431 3.960 0.000 0.000 0.306 29 G HA3 0.471 4.431 3.960 0.000 0.000 0.306 29 G C -2.059 172.451 174.900 -0.651 0.000 1.280 29 G CA -0.737 43.925 45.100 -0.730 0.000 0.837 29 G HN 0.733 nan 8.290 nan 0.000 0.482 30 I N -0.208 120.258 120.570 -0.174 0.000 2.644 30 I HA 0.669 4.840 4.170 0.000 0.000 0.291 30 I C -0.461 175.724 176.117 0.112 0.000 1.180 30 I CA -1.094 60.203 61.300 -0.005 0.000 1.040 30 I CB 1.932 39.915 38.000 -0.029 0.000 1.255 30 I HN 0.978 nan 8.210 nan 0.000 0.422 31 A N 6.685 129.587 122.820 0.137 0.000 2.279 31 A HA 0.548 4.868 4.320 0.000 0.000 0.306 31 A C -0.414 177.185 177.584 0.025 0.000 1.300 31 A CA -0.284 51.799 52.037 0.077 0.000 0.925 31 A CB 0.337 19.372 19.000 0.057 0.000 1.152 31 A HN 0.799 nan 8.150 nan 0.000 0.544 32 E N 0.946 121.154 120.200 0.013 0.000 2.227 32 E HA 0.515 4.865 4.350 0.000 0.000 0.268 32 E C -0.287 176.301 176.600 -0.020 0.000 0.990 32 E CA -0.885 55.514 56.400 -0.002 0.000 0.856 32 E CB 0.893 30.596 29.700 0.005 0.000 1.159 32 E HN 0.633 nan 8.360 nan 0.000 0.401 33 R N 0.886 121.371 120.500 -0.025 0.000 3.525 33 R HA -0.203 4.137 4.340 0.000 0.000 0.276 33 R C -0.418 175.853 176.300 -0.048 0.000 1.116 33 R CA 0.162 56.245 56.100 -0.029 0.000 0.745 33 R CB -2.057 28.233 30.300 -0.017 0.000 1.185 33 R HN 0.525 nan 8.270 nan 0.000 0.454 34 I N 0.474 120.993 120.570 -0.085 0.000 2.668 34 I HA -0.008 4.162 4.170 0.000 0.000 0.285 34 I C 1.766 177.828 176.117 -0.092 0.000 1.168 34 I CA 1.634 62.856 61.300 -0.129 0.000 1.424 34 I CB 0.641 38.469 38.000 -0.287 0.000 1.377 34 I HN 0.580 nan 8.210 nan 0.000 0.560 35 G N 5.856 114.618 108.800 -0.063 0.000 2.383 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.229 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.229 35 G C 0.329 175.216 174.900 -0.023 0.000 1.089 35 G CA -0.186 44.893 45.100 -0.034 0.000 0.640 35 G HN 0.512 nan 8.290 nan 0.000 0.510 36 I N 1.345 121.901 120.570 -0.024 0.000 2.970 36 I HA 0.467 4.637 4.170 0.000 0.000 0.310 36 I C 0.898 177.006 176.117 -0.016 0.000 1.010 36 I CA -0.758 60.532 61.300 -0.017 0.000 1.228 36 I CB 0.968 38.959 38.000 -0.015 0.000 1.433 36 I HN 0.258 nan 8.210 nan 0.000 0.573 37 E N 1.415 121.609 120.200 -0.011 0.000 2.398 37 E HA 0.245 4.595 4.350 0.000 0.000 0.263 37 E C 0.608 177.203 176.600 -0.009 0.000 1.046 37 E CA 0.624 57.019 56.400 -0.009 0.000 0.908 37 E CB 0.604 30.300 29.700 -0.007 0.000 0.963 37 E HN 0.810 nan 8.360 nan 0.000 0.431 38 G N 2.971 111.767 108.800 -0.007 0.000 2.295 38 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 38 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 38 G C 0.017 174.913 174.900 -0.006 0.000 1.055 38 G CA 0.442 45.539 45.100 -0.005 0.000 0.922 38 G HN 0.640 nan 8.290 nan 0.000 0.503 39 S N -0.773 114.921 115.700 -0.011 0.000 2.579 39 S HA 0.738 5.208 4.470 0.000 0.000 0.275 39 S C 0.428 175.025 174.600 -0.005 0.000 1.345 39 S CA 0.472 58.664 58.200 -0.014 0.000 1.031 39 S CB 1.619 64.803 63.200 -0.026 0.000 0.892 39 S HN 1.519 nan 8.310 nan 0.000 0.529 40 R N -0.086 120.415 120.500 0.001 0.000 2.712 40 R HA 0.685 5.025 4.340 0.000 0.000 0.272 40 R C -2.103 174.215 176.300 0.030 0.000 1.032 40 R CA -1.141 54.968 56.100 0.015 0.000 0.874 40 R CB 0.757 31.068 30.300 0.019 0.000 1.256 40 R HN 0.557 nan 8.270 nan 0.000 0.468 41 L N 1.309 122.562 121.223 0.050 0.000 2.325 41 L HA 0.571 4.911 4.340 0.000 0.000 0.281 41 L C -1.390 175.549 176.870 0.115 0.000 1.004 41 L CA -0.665 54.227 54.840 0.086 0.000 0.823 41 L CB 2.182 44.289 42.059 0.080 0.000 1.236 41 L HN 0.533 nan 8.230 nan 0.000 0.415 42 V N 5.471 125.455 119.914 0.116 0.000 2.350 42 V HA 0.345 4.465 4.120 0.000 0.000 0.276 42 V C -0.462 175.743 176.094 0.185 0.000 1.028 42 V CA -0.377 61.991 62.300 0.114 0.000 0.860 42 V CB 0.906 32.757 31.823 0.047 0.000 0.990 42 V HN 0.802 nan 8.190 nan 0.000 0.453 43 H N 6.100 125.233 119.070 0.105 0.000 2.589 43 H HA 0.580 5.136 4.556 0.000 0.000 0.335 43 H C -0.494 174.910 175.328 0.126 0.000 1.019 43 H CA -1.011 55.129 56.048 0.152 0.000 1.213 43 H CB 1.085 30.979 29.762 0.221 0.000 1.472 43 H HN 0.563 nan 8.280 nan 0.000 0.508 44 R N 3.985 124.479 120.500 -0.010 0.000 2.338 44 R HA 0.361 4.701 4.340 0.000 0.000 0.317 44 R C -1.087 175.108 176.300 -0.175 0.000 0.968 44 R CA -0.770 55.262 56.100 -0.112 0.000 0.849 44 R CB 2.123 32.382 30.300 -0.068 0.000 1.128 44 R HN 0.250 nan 8.270 nan 0.000 0.448 45 V N 3.788 123.600 119.914 -0.171 0.000 2.320 45 V HA 0.422 4.542 4.120 0.000 0.000 0.268 45 V C 0.911 176.976 176.094 -0.049 0.000 1.021 45 V CA 0.054 62.293 62.300 -0.103 0.000 0.813 45 V CB 0.454 32.212 31.823 -0.108 0.000 1.054 45 V HN 1.117 nan 8.190 nan 0.000 0.444 46 G N 4.552 113.329 108.800 -0.039 0.000 2.565 46 G HA2 -0.317 3.643 3.960 0.000 0.000 0.295 46 G HA3 -0.317 3.643 3.960 0.000 0.000 0.295 46 G C 0.534 175.407 174.900 -0.045 0.000 1.165 46 G CA 0.749 45.830 45.100 -0.032 0.000 0.977 46 G HN 0.535 nan 8.290 nan 0.000 0.546 47 D N 2.082 122.456 120.400 -0.043 0.000 2.183 47 D HA 0.137 4.777 4.640 0.000 0.000 0.203 47 D C 1.318 177.566 176.300 -0.087 0.000 0.969 47 D CA 1.267 55.234 54.000 -0.054 0.000 0.842 47 D CB -0.092 40.683 40.800 -0.042 0.000 0.957 47 D HN 0.686 nan 8.370 nan 0.000 0.484 48 E N 0.744 120.881 120.200 -0.106 0.000 2.313 48 E HA 0.214 4.564 4.350 0.000 0.000 0.276 48 E C 0.092 176.524 176.600 -0.280 0.000 1.031 48 E CA -0.159 56.110 56.400 -0.218 0.000 0.857 48 E CB 1.299 30.886 29.700 -0.188 0.000 1.040 48 E HN -0.106 nan 8.360 nan 0.000 0.408 49 K N 3.399 123.580 120.400 -0.365 0.000 2.483 49 K HA 0.189 4.509 4.320 0.000 0.000 0.256 49 K C -1.237 175.160 176.600 -0.338 0.000 0.961 49 K CA -0.545 55.591 56.287 -0.252 0.000 0.873 49 K CB 0.624 33.043 32.500 -0.135 0.000 1.107 49 K HN 0.540 nan 8.250 nan 0.000 0.432 50 H N 2.476 121.541 119.070 -0.009 0.000 2.459 50 H HA 0.281 4.837 4.556 0.000 0.000 0.332 50 H C -0.720 174.645 175.328 0.061 0.000 1.094 50 H CA -0.788 55.277 56.048 0.028 0.000 1.224 50 H CB 1.951 31.741 29.762 0.047 0.000 1.449 50 H HN 0.194 nan 8.280 nan 0.000 0.484 51 V N 5.837 125.838 119.914 0.145 0.000 2.370 51 V HA 0.237 4.357 4.120 0.000 0.000 0.283 51 V C 0.314 176.466 176.094 0.097 0.000 1.023 51 V CA -0.473 61.887 62.300 0.100 0.000 0.857 51 V CB 1.095 32.949 31.823 0.051 0.000 0.985 51 V HN 0.561 nan 8.190 nan 0.000 0.443 52 I N 4.961 125.584 120.570 0.088 0.000 2.355 52 I HA 0.415 4.585 4.170 0.000 0.000 0.288 52 I C 0.073 176.212 176.117 0.037 0.000 0.999 52 I CA -0.609 60.726 61.300 0.059 0.000 1.163 52 I CB 1.502 39.533 38.000 0.052 0.000 1.316 52 I HN 0.506 nan 8.210 nan 0.000 0.454 53 E N 7.387 127.603 120.200 0.027 0.000 2.259 53 E HA 0.510 4.860 4.350 0.000 0.000 0.281 53 E C -0.456 176.149 176.600 0.009 0.000 1.027 53 E CA -0.302 56.107 56.400 0.016 0.000 0.838 53 E CB 2.311 32.019 29.700 0.013 0.000 1.066 53 E HN 0.511 nan 8.360 nan 0.000 0.401 54 R N 1.861 122.362 120.500 0.003 0.000 2.824 54 R HA 0.064 4.404 4.340 0.000 0.000 0.267 54 R C -1.245 175.049 176.300 -0.008 0.000 1.035 54 R CA -0.497 55.601 56.100 -0.003 0.000 0.887 54 R CB 1.236 31.532 30.300 -0.006 0.000 1.262 54 R HN 0.456 nan 8.270 nan 0.000 0.487 55 E N 3.006 123.200 120.200 -0.010 0.000 2.351 55 E HA 0.133 4.483 4.350 0.000 0.000 0.266 55 E C -0.690 175.898 176.600 -0.020 0.000 1.031 55 E CA 0.320 56.712 56.400 -0.014 0.000 0.911 55 E CB 0.635 30.328 29.700 -0.011 0.000 0.986 55 E HN 0.248 nan 8.360 nan 0.000 0.446 56 L N 6.770 127.977 121.223 -0.027 0.000 2.417 56 L HA 0.252 4.592 4.340 0.000 0.000 0.259 56 L C -1.687 175.157 176.870 -0.044 0.000 1.023 56 L CA -1.586 53.231 54.840 -0.038 0.000 0.901 56 L CB 1.389 43.417 42.059 -0.052 0.000 1.227 56 L HN 0.421 nan 8.230 nan 0.000 0.454 57 P HA -0.079 nan 4.420 nan 0.000 0.219 57 P C -0.262 177.024 177.300 -0.023 0.000 1.150 57 P CA 1.129 64.215 63.100 -0.022 0.000 0.814 57 P CB 0.238 31.931 31.700 -0.010 0.000 0.787 58 D N -2.870 117.515 120.400 -0.024 0.000 2.752 58 D HA 0.064 4.704 4.640 0.000 0.000 0.313 58 D C 0.701 176.981 176.300 -0.033 0.000 1.225 58 D CA -0.749 53.250 54.000 -0.001 0.000 0.976 58 D CB -0.127 40.712 40.800 0.066 0.000 1.443 58 D HN -0.175 nan 8.370 nan 0.000 0.515 59 H N -0.642 118.429 119.070 0.001 0.000 2.423 59 H HA 0.020 4.576 4.556 0.000 0.000 0.297 59 H C 1.636 176.964 175.328 -0.000 0.000 1.075 59 H CA 1.943 57.995 56.048 0.005 0.000 1.342 59 H CB 0.267 30.035 29.762 0.010 0.000 1.395 59 H HN 0.596 nan 8.280 nan 0.000 0.530 60 E N 0.673 120.940 120.200 0.112 0.000 2.017 60 E HA -0.195 4.156 4.350 0.000 0.000 0.193 60 E C 1.671 178.281 176.600 0.017 0.000 0.997 60 E CA 1.021 57.452 56.400 0.051 0.000 0.804 60 E CB 0.207 29.928 29.700 0.035 0.000 0.757 60 E HN 0.336 nan 8.360 nan 0.000 0.448 61 E N 0.259 120.463 120.200 0.006 0.000 2.160 61 E HA -0.186 4.164 4.350 0.000 0.000 0.195 61 E C 1.771 178.356 176.600 -0.026 0.000 0.991 61 E CA 1.034 57.427 56.400 -0.013 0.000 0.810 61 E CB -0.326 29.366 29.700 -0.014 0.000 0.742 61 E HN 0.399 nan 8.360 nan 0.000 0.466 62 A N 0.730 123.532 122.820 -0.029 0.000 1.897 62 A HA -0.113 4.207 4.320 0.000 0.000 0.215 62 A C 2.208 179.768 177.584 -0.040 0.000 1.181 62 A CA 1.069 53.081 52.037 -0.042 0.000 0.620 62 A CB -0.507 18.450 19.000 -0.071 0.000 0.821 62 A HN 0.260 nan 8.150 nan 0.000 0.443 63 L N -0.080 121.131 121.223 -0.020 0.000 2.093 63 L HA -0.068 4.272 4.340 0.000 0.000 0.208 63 L C 2.187 179.010 176.870 -0.079 0.000 1.085 63 L CA 2.375 57.189 54.840 -0.044 0.000 0.755 63 L CB -0.609 41.450 42.059 -0.000 0.000 0.904 63 L HN 0.451 nan 8.230 nan 0.000 0.435 64 K N -0.738 119.630 120.400 -0.055 0.000 2.001 64 K HA -0.261 4.059 4.320 0.000 0.000 0.214 64 K C 2.132 178.680 176.600 -0.086 0.000 1.050 64 K CA 2.175 58.426 56.287 -0.061 0.000 0.934 64 K CB -0.528 31.948 32.500 -0.040 0.000 0.718 64 K HN 0.290 nan 8.250 nan 0.000 0.443 65 L N 1.432 122.608 121.223 -0.079 0.000 2.081 65 L HA -0.185 4.156 4.340 0.000 0.000 0.212 65 L C 1.900 178.680 176.870 -0.150 0.000 1.080 65 L CA 1.621 56.408 54.840 -0.089 0.000 0.754 65 L CB -0.275 41.748 42.059 -0.061 0.000 0.893 65 L HN 0.319 nan 8.230 nan 0.000 0.433 66 I N -1.308 119.139 120.570 -0.205 0.000 2.142 66 I HA -0.333 3.837 4.170 0.000 0.000 0.240 66 I C 2.372 178.261 176.117 -0.381 0.000 1.078 66 I CA 1.476 62.539 61.300 -0.396 0.000 1.343 66 I CB -0.388 37.296 38.000 -0.526 0.000 1.046 66 I HN 0.236 nan 8.210 nan 0.000 0.405 67 L N 0.429 121.496 121.223 -0.260 0.000 2.012 67 L HA -0.243 4.097 4.340 0.000 0.000 0.210 67 L C 2.423 179.200 176.870 -0.154 0.000 1.073 67 L CA 1.327 56.049 54.840 -0.195 0.000 0.748 67 L CB -0.905 41.076 42.059 -0.130 0.000 0.891 67 L HN 0.340 nan 8.230 nan 0.000 0.431 68 N N -0.079 118.545 118.700 -0.127 0.000 2.060 68 N HA -0.196 4.544 4.740 0.000 0.000 0.195 68 N C 1.847 177.295 175.510 -0.103 0.000 1.028 68 N CA 2.324 55.317 53.050 -0.095 0.000 0.861 68 N CB -0.568 37.873 38.487 -0.076 0.000 1.029 68 N HN 0.491 nan 8.380 nan 0.000 0.428 69 T N -1.051 113.415 114.554 -0.147 0.000 3.055 69 T HA 0.139 4.489 4.350 0.000 0.000 0.265 69 T C 2.055 176.668 174.700 -0.144 0.000 1.111 69 T CA 0.141 62.156 62.100 -0.142 0.000 1.118 69 T CB -0.269 68.500 68.868 -0.165 0.000 0.909 69 T HN 0.092 nan 8.240 nan 0.000 0.501 70 L N 0.345 121.456 121.223 -0.186 0.000 2.265 70 L HA 0.026 4.366 4.340 0.000 0.000 0.215 70 L C 2.390 179.238 176.870 -0.036 0.000 1.117 70 L CA 0.727 55.503 54.840 -0.106 0.000 0.782 70 L CB -0.196 41.779 42.059 -0.140 0.000 0.914 70 L HN 0.248 nan 8.230 nan 0.000 0.441 71 V N -1.847 118.037 119.914 -0.049 0.000 3.307 71 V HA -0.018 4.102 4.120 0.000 0.000 0.244 71 V C 0.441 176.521 176.094 -0.023 0.000 1.196 71 V CA -0.061 62.220 62.300 -0.031 0.000 1.132 71 V CB 0.247 32.047 31.823 -0.039 0.000 0.875 71 V HN 0.341 nan 8.190 nan 0.000 0.468 72 D N 2.011 122.394 120.400 -0.029 0.000 2.581 72 D HA -0.145 4.495 4.640 0.000 0.000 0.238 72 D C 1.219 177.508 176.300 -0.018 0.000 1.145 72 D CA 0.417 54.402 54.000 -0.026 0.000 0.866 72 D CB 0.514 41.295 40.800 -0.032 0.000 1.151 72 D HN 0.660 nan 8.370 nan 0.000 0.500 73 E N 2.763 122.953 120.200 -0.017 0.000 2.365 73 E HA -0.017 4.333 4.350 0.000 0.000 0.188 73 E C 0.776 177.364 176.600 -0.019 0.000 1.102 73 E CA 0.052 56.444 56.400 -0.013 0.000 0.927 73 E CB 0.246 29.940 29.700 -0.010 0.000 1.073 73 E HN 0.431 nan 8.360 nan 0.000 0.467 74 K N 0.304 120.684 120.400 -0.034 0.000 2.286 74 K HA 0.191 4.511 4.320 0.000 0.000 0.203 74 K C 1.326 177.869 176.600 -0.094 0.000 1.078 74 K CA 0.261 56.517 56.287 -0.052 0.000 0.957 74 K CB 0.431 32.897 32.500 -0.057 0.000 1.018 74 K HN 0.145 nan 8.250 nan 0.000 0.484 75 L N 0.355 121.511 121.223 -0.111 0.000 2.769 75 L HA 0.295 4.635 4.340 0.000 0.000 0.240 75 L C 0.907 177.811 176.870 0.056 0.000 1.163 75 L CA -0.635 54.111 54.840 -0.157 0.000 0.962 75 L CB 0.901 42.831 42.059 -0.216 0.000 1.258 75 L HN 0.017 nan 8.230 nan 0.000 0.513 76 G N -0.518 108.306 108.800 0.039 0.000 2.537 76 G HA2 0.449 4.409 3.960 0.000 0.000 0.297 76 G HA3 0.449 4.409 3.960 0.000 0.000 0.297 76 G C 0.264 175.205 174.900 0.068 0.000 1.310 76 G CA -0.187 44.956 45.100 0.073 0.000 1.027 76 G HN -0.166 nan 8.290 nan 0.000 0.505 77 V N -0.548 119.402 119.914 0.061 0.000 3.363 77 V HA 0.247 4.367 4.120 0.000 0.000 0.270 77 V C -0.075 176.037 176.094 0.030 0.000 1.667 77 V CA 0.266 62.598 62.300 0.054 0.000 1.034 77 V CB -0.129 31.747 31.823 0.089 0.000 0.857 77 V HN 0.646 nan 8.190 nan 0.000 0.410 78 I N -3.459 117.122 120.570 0.018 0.000 2.686 78 I HA 0.522 4.692 4.170 0.000 0.000 0.295 78 I C 0.771 176.887 176.117 -0.002 0.000 1.114 78 I CA -0.722 60.581 61.300 0.006 0.000 1.038 78 I CB 2.087 40.087 38.000 -0.000 0.000 1.238 78 I HN -0.223 nan 8.210 nan 0.000 0.420 79 K N 1.704 122.102 120.400 -0.003 0.000 2.026 79 K HA -0.012 4.308 4.320 0.000 0.000 0.208 79 K C -0.253 176.341 176.600 -0.011 0.000 1.048 79 K CA 1.438 57.721 56.287 -0.006 0.000 0.929 79 K CB -0.151 32.347 32.500 -0.005 0.000 0.713 79 K HN 0.672 nan 8.250 nan 0.000 0.439 80 D N -0.903 119.490 120.400 -0.012 0.000 2.449 80 D HA 0.232 4.872 4.640 0.000 0.000 0.250 80 D C 0.704 176.991 176.300 -0.020 0.000 1.050 80 D CA -0.468 53.523 54.000 -0.015 0.000 1.024 80 D CB 1.302 42.094 40.800 -0.012 0.000 1.218 80 D HN -0.173 nan 8.370 nan 0.000 0.566 81 L N 0.403 121.612 121.223 -0.024 0.000 2.558 81 L HA 0.131 4.471 4.340 0.000 0.000 0.225 81 L C 1.934 178.791 176.870 -0.022 0.000 1.128 81 L CA 0.401 55.224 54.840 -0.029 0.000 0.868 81 L CB 0.020 42.059 42.059 -0.033 0.000 1.006 81 L HN 0.283 nan 8.230 nan 0.000 0.454 82 K N 0.177 120.567 120.400 -0.017 0.000 2.365 82 K HA -0.121 4.199 4.320 0.000 0.000 0.199 82 K C 1.714 178.307 176.600 -0.012 0.000 1.045 82 K CA 0.651 56.930 56.287 -0.013 0.000 0.962 82 K CB 0.283 32.778 32.500 -0.010 0.000 0.759 82 K HN 0.257 nan 8.250 nan 0.000 0.469 83 E N 0.553 120.745 120.200 -0.013 0.000 2.153 83 E HA -0.142 4.208 4.350 0.000 0.000 0.194 83 E C 0.459 177.052 176.600 -0.012 0.000 0.988 83 E CA 0.703 57.097 56.400 -0.010 0.000 0.811 83 E CB -0.101 29.593 29.700 -0.009 0.000 0.746 83 E HN 0.357 nan 8.360 nan 0.000 0.466 84 I N 3.170 123.730 120.570 -0.018 0.000 2.576 84 I HA -0.080 4.090 4.170 0.000 0.000 0.288 84 I C 1.178 177.285 176.117 -0.017 0.000 1.126 84 I CA 0.111 61.398 61.300 -0.021 0.000 1.362 84 I CB 0.331 38.313 38.000 -0.031 0.000 1.419 84 I HN -0.150 nan 8.210 nan 0.000 0.533 85 D N 5.506 125.897 120.400 -0.015 0.000 2.249 85 D HA 0.154 4.794 4.640 0.000 0.000 0.205 85 D C 0.611 176.904 176.300 -0.012 0.000 0.962 85 D CA 0.681 54.675 54.000 -0.011 0.000 0.860 85 D CB 0.629 41.425 40.800 -0.008 0.000 0.955 85 D HN 0.643 nan 8.370 nan 0.000 0.505 86 A N -0.304 122.505 122.820 -0.019 0.000 2.601 86 A HA 0.539 4.859 4.320 0.000 0.000 0.291 86 A C -1.575 175.985 177.584 -0.040 0.000 1.075 86 A CA -0.552 51.473 52.037 -0.020 0.000 0.671 86 A CB 1.562 20.551 19.000 -0.017 0.000 1.277 86 A HN -0.124 nan 8.150 nan 0.000 0.417 87 V N 0.499 120.386 119.914 -0.045 0.000 2.531 87 V HA 0.707 4.827 4.120 0.000 0.000 0.301 87 V C 0.504 176.502 176.094 -0.160 0.000 1.034 87 V CA 0.002 62.233 62.300 -0.116 0.000 0.865 87 V CB 1.782 33.543 31.823 -0.103 0.000 0.995 87 V HN 1.465 nan 8.190 nan 0.000 0.424 88 G N 2.857 111.514 108.800 -0.238 0.000 2.368 88 G HA2 0.625 4.585 3.960 0.000 0.000 0.320 88 G HA3 0.625 4.585 3.960 0.000 0.000 0.320 88 G C -0.754 173.944 174.900 -0.337 0.000 1.158 88 G CA -0.350 44.627 45.100 -0.205 0.000 0.912 88 G HN 0.691 nan 8.290 nan 0.000 0.456 89 H N 1.514 120.510 119.070 -0.123 0.000 2.469 89 H HA 0.329 4.885 4.556 0.000 0.000 0.342 89 H C -0.268 174.954 175.328 -0.176 0.000 1.115 89 H CA -0.606 55.364 56.048 -0.129 0.000 1.204 89 H CB 2.468 32.145 29.762 -0.141 0.000 1.492 89 H HN 0.449 nan 8.280 nan 0.000 0.499 90 R N 2.748 123.239 120.500 -0.016 0.000 2.216 90 R HA 0.288 4.628 4.340 0.000 0.000 0.332 90 R C -1.245 175.021 176.300 -0.057 0.000 1.056 90 R CA -0.425 55.640 56.100 -0.059 0.000 0.901 90 R CB 0.197 30.483 30.300 -0.023 0.000 1.039 90 R HN 0.277 nan 8.270 nan 0.000 0.456 91 V N 6.409 126.234 119.914 -0.147 0.000 2.357 91 V HA 0.088 4.208 4.120 0.000 0.000 0.284 91 V C 1.302 177.444 176.094 0.080 0.000 1.018 91 V CA -0.514 61.744 62.300 -0.071 0.000 0.841 91 V CB 1.561 33.254 31.823 -0.217 0.000 0.991 91 V HN 0.734 nan 8.190 nan 0.000 0.437 92 V N 3.407 123.395 119.914 0.124 0.000 2.231 92 V HA -0.160 3.960 4.120 0.000 0.000 0.248 92 V C 0.964 177.223 176.094 0.276 0.000 1.054 92 V CA 1.737 64.129 62.300 0.154 0.000 1.015 92 V CB -0.385 31.467 31.823 0.049 0.000 0.638 92 V HN 0.843 nan 8.190 nan 0.000 0.444 93 H N -0.979 118.228 119.070 0.229 0.000 2.539 93 H HA 0.470 5.026 4.556 0.000 0.000 0.332 93 H C 0.676 176.096 175.328 0.154 0.000 1.031 93 H CA 0.300 56.452 56.048 0.174 0.000 1.206 93 H CB 1.693 31.508 29.762 0.089 0.000 1.446 93 H HN 0.167 nan 8.280 nan 0.000 0.496 94 G N 2.309 111.262 108.800 0.256 0.000 2.921 94 G HA2 0.295 4.255 3.960 0.000 0.000 0.213 94 G HA3 0.295 4.255 3.960 0.000 0.000 0.213 94 G C 0.803 175.727 174.900 0.039 0.000 1.143 94 G CA 0.413 45.481 45.100 -0.052 0.000 0.764 94 G HN 1.009 nan 8.290 nan 0.000 0.542 95 G N 0.754 109.632 108.800 0.131 0.000 2.601 95 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 95 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 95 G C 0.641 175.543 174.900 0.003 0.000 1.289 95 G CA 0.393 45.431 45.100 -0.103 0.000 0.920 95 G HN 0.301 nan 8.290 nan 0.000 0.571 96 E N 0.173 120.402 120.200 0.049 0.000 2.371 96 E HA 0.018 4.368 4.350 0.000 0.000 0.194 96 E C 2.768 179.315 176.600 -0.088 0.000 1.012 96 E CA 0.611 57.035 56.400 0.040 0.000 0.860 96 E CB 0.069 29.814 29.700 0.076 0.000 0.811 96 E HN 0.473 nan 8.360 nan 0.000 0.502 97 R N 0.241 120.611 120.500 -0.216 0.000 2.070 97 R HA -0.059 4.281 4.340 0.000 0.000 0.232 97 R C 0.287 176.322 176.300 -0.442 0.000 1.138 97 R CA 0.894 56.738 56.100 -0.427 0.000 0.936 97 R CB -0.191 29.628 30.300 -0.801 0.000 0.839 97 R HN -0.015 nan 8.270 nan 0.000 0.429 98 F N 2.072 121.856 119.950 -0.277 0.000 2.405 98 F HA 0.167 4.694 4.527 0.000 0.000 0.358 98 F C 1.147 176.829 175.800 -0.197 0.000 1.151 98 F CA -0.166 57.620 58.000 -0.356 0.000 1.161 98 F CB 0.963 39.347 39.000 -1.027 0.000 1.245 98 F HN -0.165 nan 8.300 nan 0.000 0.545 99 K N 2.470 122.923 120.400 0.088 0.000 2.314 99 K HA 0.038 4.358 4.320 0.000 0.000 0.198 99 K C 0.349 177.036 176.600 0.145 0.000 1.045 99 K CA 0.553 56.891 56.287 0.085 0.000 0.988 99 K CB 0.354 32.888 32.500 0.057 0.000 0.783 99 K HN 0.747 nan 8.250 nan 0.000 0.484 100 E N -0.261 120.062 120.200 0.206 0.000 2.437 100 E HA 0.272 4.623 4.350 0.000 0.000 0.280 100 E C -1.196 175.584 176.600 0.300 0.000 1.044 100 E CA -0.799 55.733 56.400 0.221 0.000 0.826 100 E CB 0.889 30.683 29.700 0.156 0.000 1.358 100 E HN -0.222 nan 8.360 nan 0.000 0.459 101 S N 0.185 116.017 115.700 0.219 0.000 2.558 101 S HA 0.269 4.739 4.470 0.000 0.000 0.287 101 S C -0.076 174.616 174.600 0.153 0.000 1.321 101 S CA -0.358 57.932 58.200 0.149 0.000 1.048 101 S CB 0.512 63.732 63.200 0.033 0.000 0.844 101 S HN 0.376 nan 8.310 nan 0.000 0.512 102 V N 2.817 122.800 119.914 0.116 0.000 2.925 102 V HA 0.370 4.490 4.120 0.000 0.000 0.311 102 V C -0.403 175.721 176.094 0.049 0.000 1.104 102 V CA -1.057 61.320 62.300 0.128 0.000 0.954 102 V CB 1.864 33.830 31.823 0.238 0.000 1.022 102 V HN 0.756 nan 8.190 nan 0.000 0.427 103 L N 4.489 125.748 121.223 0.060 0.000 2.410 103 L HA 0.369 4.709 4.340 0.000 0.000 0.273 103 L C -0.084 176.812 176.870 0.044 0.000 1.144 103 L CA 0.603 55.467 54.840 0.039 0.000 0.863 103 L CB 0.914 42.998 42.059 0.041 0.000 1.140 103 L HN 0.478 nan 8.230 nan 0.000 0.463 104 V N 6.129 126.054 119.914 0.018 0.000 2.470 104 V HA 0.273 4.393 4.120 0.000 0.000 0.276 104 V C 0.122 176.230 176.094 0.023 0.000 1.040 104 V CA -0.327 61.980 62.300 0.012 0.000 1.008 104 V CB 0.359 32.161 31.823 -0.035 0.000 0.990 104 V HN 0.971 nan 8.190 nan 0.000 0.477 105 D N 3.542 123.967 120.400 0.041 0.000 2.727 105 D HA 0.293 4.933 4.640 0.000 0.000 0.264 105 D C 0.742 177.064 176.300 0.037 0.000 1.101 105 D CA -0.744 53.277 54.000 0.035 0.000 1.122 105 D CB 0.824 41.648 40.800 0.040 0.000 1.390 105 D HN 0.151 nan 8.370 nan 0.000 0.606 106 E N -0.090 120.128 120.200 0.030 0.000 2.110 106 E HA -0.150 4.200 4.350 0.000 0.000 0.193 106 E C 1.602 178.228 176.600 0.043 0.000 0.988 106 E CA 1.071 57.488 56.400 0.028 0.000 0.804 106 E CB -0.030 29.682 29.700 0.019 0.000 0.745 106 E HN 0.468 nan 8.360 nan 0.000 0.458 107 E N 0.507 120.738 120.200 0.051 0.000 2.038 107 E HA -0.139 4.211 4.350 0.000 0.000 0.195 107 E C 2.353 179.019 176.600 0.109 0.000 1.000 107 E CA 0.890 57.328 56.400 0.064 0.000 0.803 107 E CB -0.410 29.325 29.700 0.059 0.000 0.750 107 E HN 0.102 nan 8.360 nan 0.000 0.448 108 V N 1.450 121.453 119.914 0.148 0.000 2.343 108 V HA -0.243 3.877 4.120 0.000 0.000 0.247 108 V C 2.540 178.761 176.094 0.211 0.000 1.051 108 V CA 1.333 63.788 62.300 0.259 0.000 1.036 108 V CB -0.473 31.480 31.823 0.217 0.000 0.654 108 V HN 0.138 nan 8.190 nan 0.000 0.451 109 L N 0.092 121.378 121.223 0.104 0.000 2.042 109 L HA -0.194 4.146 4.340 0.000 0.000 0.210 109 L C 2.455 179.368 176.870 0.071 0.000 1.076 109 L CA 2.169 57.045 54.840 0.059 0.000 0.749 109 L CB -0.694 41.376 42.059 0.018 0.000 0.893 109 L HN 0.270 nan 8.230 nan 0.000 0.432 110 K N -1.127 119.314 120.400 0.069 0.000 2.057 110 K HA -0.132 4.188 4.320 0.000 0.000 0.206 110 K C 1.964 178.609 176.600 0.074 0.000 1.050 110 K CA 1.219 57.538 56.287 0.054 0.000 0.935 110 K CB -0.177 32.345 32.500 0.037 0.000 0.715 110 K HN 0.365 nan 8.250 nan 0.000 0.439 111 A N 0.801 123.692 122.820 0.119 0.000 2.015 111 A HA -0.071 4.249 4.320 0.000 0.000 0.219 111 A C 1.961 179.682 177.584 0.229 0.000 1.163 111 A CA 1.063 53.176 52.037 0.127 0.000 0.646 111 A CB -0.427 18.643 19.000 0.117 0.000 0.806 111 A HN 0.328 nan 8.150 nan 0.000 0.448 112 I N -0.747 119.991 120.570 0.280 0.000 2.333 112 I HA -0.186 3.984 4.170 0.000 0.000 0.246 112 I C 2.380 178.575 176.117 0.130 0.000 1.106 112 I CA 1.108 62.565 61.300 0.260 0.000 1.411 112 I CB -0.370 37.744 38.000 0.189 0.000 1.082 112 I HN 0.399 nan 8.210 nan 0.000 0.420 113 E N 0.860 121.109 120.200 0.080 0.000 2.118 113 E HA -0.261 4.090 4.350 0.000 0.000 0.195 113 E C 1.958 178.572 176.600 0.024 0.000 0.992 113 E CA 1.223 57.646 56.400 0.038 0.000 0.804 113 E CB -0.089 29.625 29.700 0.023 0.000 0.741 113 E HN 0.505 nan 8.360 nan 0.000 0.458 114 E N 0.151 120.367 120.200 0.027 0.000 2.204 114 E HA -0.141 4.209 4.350 0.000 0.000 0.195 114 E C 1.894 178.481 176.600 -0.021 0.000 0.990 114 E CA 0.783 57.183 56.400 -0.001 0.000 0.821 114 E CB 0.219 29.913 29.700 -0.010 0.000 0.750 114 E HN 0.078 nan 8.360 nan 0.000 0.477 115 V N 0.191 120.100 119.914 -0.008 0.000 3.235 115 V HA -0.097 4.023 4.120 0.000 0.000 0.259 115 V C 1.988 178.020 176.094 -0.102 0.000 1.133 115 V CA 0.788 63.047 62.300 -0.068 0.000 1.128 115 V CB 0.233 32.048 31.823 -0.013 0.000 0.757 115 V HN 0.169 nan 8.190 nan 0.000 0.469 116 S N 1.005 116.687 115.700 -0.030 0.000 2.392 116 S HA -0.155 4.315 4.470 0.000 0.000 0.232 116 S C -0.239 174.329 174.600 -0.053 0.000 1.041 116 S CA 2.066 60.252 58.200 -0.022 0.000 1.026 116 S CB -1.164 62.037 63.200 0.002 0.000 0.845 116 S HN 0.524 nan 8.310 nan 0.000 0.465 117 P HA 0.007 nan 4.420 nan 0.000 0.228 117 P C 0.795 178.048 177.300 -0.079 0.000 1.151 117 P CA 0.770 63.845 63.100 -0.041 0.000 0.770 117 P CB -0.114 31.581 31.700 -0.008 0.000 0.786 118 L N -2.005 119.094 121.223 -0.205 0.000 2.591 118 L HA 0.221 4.561 4.340 0.000 0.000 0.228 118 L C 0.922 177.607 176.870 -0.308 0.000 1.133 118 L CA 0.143 54.751 54.840 -0.386 0.000 0.880 118 L CB -0.156 41.393 42.059 -0.851 0.000 1.033 118 L HN -0.082 nan 8.230 nan 0.000 0.450 119 A N -0.957 121.795 122.820 -0.112 0.000 3.464 119 A HA 0.402 4.722 4.320 0.000 0.000 0.243 119 A C -2.114 175.508 177.584 0.063 0.000 1.100 119 A CA -0.459 51.618 52.037 0.068 0.000 0.957 119 A CB -0.022 19.119 19.000 0.235 0.000 1.340 119 A HN -0.068 nan 8.150 nan 0.000 0.645 120 P HA -0.111 nan 4.420 nan 0.000 0.221 120 P C 1.149 178.423 177.300 -0.043 0.000 1.145 120 P CA 0.907 63.997 63.100 -0.017 0.000 0.795 120 P CB 0.191 31.874 31.700 -0.027 0.000 0.775 121 L N -2.559 118.617 121.223 -0.078 0.000 2.558 121 L HA 0.016 4.356 4.340 0.000 0.000 0.225 121 L C 1.984 178.586 176.870 -0.447 0.000 1.128 121 L CA 0.644 55.333 54.840 -0.253 0.000 0.868 121 L CB -0.389 41.487 42.059 -0.304 0.000 1.006 121 L HN 0.202 nan 8.230 nan 0.000 0.454 122 H N -2.069 116.999 119.070 -0.004 0.000 2.179 122 H HA 0.149 4.705 4.556 0.000 0.000 0.246 122 H C 1.411 176.743 175.328 0.006 0.000 0.904 122 H CA 0.132 56.182 56.048 0.003 0.000 1.113 122 H CB 0.069 29.833 29.762 0.003 0.000 1.396 122 H HN 0.101 nan 8.280 nan 0.000 0.484 123 N N 1.814 120.605 118.700 0.152 0.000 2.061 123 N HA -0.115 4.625 4.740 0.000 0.000 0.193 123 N C -1.138 174.385 175.510 0.021 0.000 1.030 123 N CA 1.478 54.583 53.050 0.092 0.000 0.856 123 N CB -1.326 37.217 38.487 0.095 0.000 1.023 123 N HN 0.242 nan 8.380 nan 0.000 0.424 124 P HA -0.181 nan 4.420 nan 0.000 0.215 124 P C 0.932 178.174 177.300 -0.096 0.000 1.163 124 P CA 2.117 65.191 63.100 -0.043 0.000 0.894 124 P CB -0.155 31.520 31.700 -0.041 0.000 0.791 125 A N -1.116 121.638 122.820 -0.110 0.000 2.015 125 A HA -0.203 4.117 4.320 0.000 0.000 0.219 125 A C 2.035 179.499 177.584 -0.200 0.000 1.163 125 A CA 1.651 53.549 52.037 -0.232 0.000 0.646 125 A CB -1.203 17.722 19.000 -0.124 0.000 0.806 125 A HN 0.147 nan 8.150 nan 0.000 0.448 126 N N 0.502 119.155 118.700 -0.078 0.000 2.062 126 N HA -0.103 4.637 4.740 0.000 0.000 0.191 126 N C 1.682 177.122 175.510 -0.117 0.000 1.042 126 N CA 1.424 54.441 53.050 -0.055 0.000 0.845 126 N CB -0.665 37.815 38.487 -0.011 0.000 1.024 126 N HN 0.476 nan 8.380 nan 0.000 0.424 127 L N 0.903 122.059 121.223 -0.112 0.000 2.013 127 L HA -0.189 4.151 4.340 0.000 0.000 0.212 127 L C 2.465 179.247 176.870 -0.148 0.000 1.073 127 L CA 1.230 55.993 54.840 -0.128 0.000 0.753 127 L CB -0.412 41.601 42.059 -0.077 0.000 0.890 127 L HN 0.184 nan 8.230 nan 0.000 0.432 128 M N -0.790 118.708 119.600 -0.170 0.000 2.108 128 M HA -0.215 4.265 4.480 0.000 0.000 0.257 128 M C 2.271 178.492 176.300 -0.131 0.000 1.071 128 M CA 2.060 57.248 55.300 -0.186 0.000 1.093 128 M CB -1.004 31.371 32.600 -0.376 0.000 1.345 128 M HN 0.436 nan 8.290 nan 0.000 0.403 129 G N 0.328 109.050 108.800 -0.130 0.000 2.404 129 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 129 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 129 G C 1.448 176.319 174.900 -0.048 0.000 1.174 129 G CA 0.591 45.694 45.100 0.006 0.000 0.780 129 G HN 0.393 nan 8.290 nan 0.000 0.537 130 I N 0.503 120.868 120.570 -0.341 0.000 2.099 130 I HA -0.189 3.981 4.170 0.000 0.000 0.239 130 I C 2.828 178.819 176.117 -0.209 0.000 1.066 130 I CA 1.445 62.401 61.300 -0.573 0.000 1.324 130 I CB -0.244 37.411 38.000 -0.573 0.000 1.037 130 I HN 0.110 nan 8.210 nan 0.000 0.401 131 K N 0.877 121.195 120.400 -0.137 0.000 2.103 131 K HA -0.168 4.152 4.320 0.000 0.000 0.207 131 K C 2.223 178.803 176.600 -0.033 0.000 1.048 131 K CA 1.564 57.809 56.287 -0.070 0.000 0.930 131 K CB -0.286 32.180 32.500 -0.056 0.000 0.716 131 K HN 0.353 nan 8.250 nan 0.000 0.444 132 A N 1.438 124.247 122.820 -0.017 0.000 1.930 132 A HA -0.054 4.266 4.320 0.000 0.000 0.217 132 A C 2.361 179.958 177.584 0.023 0.000 1.175 132 A CA 1.646 53.691 52.037 0.013 0.000 0.627 132 A CB -0.535 18.489 19.000 0.041 0.000 0.815 132 A HN 0.321 nan 8.150 nan 0.000 0.443 133 A N -0.336 122.513 122.820 0.047 0.000 1.898 133 A HA -0.076 4.244 4.320 0.000 0.000 0.216 133 A C 2.238 179.847 177.584 0.041 0.000 1.181 133 A CA 1.679 53.761 52.037 0.076 0.000 0.620 133 A CB -0.536 18.590 19.000 0.212 0.000 0.819 133 A HN 0.523 nan 8.150 nan 0.000 0.442 134 M N -0.809 118.802 119.600 0.019 0.000 2.175 134 M HA -0.124 4.356 4.480 0.000 0.000 0.264 134 M C 2.242 178.543 176.300 0.002 0.000 1.063 134 M CA 1.906 57.211 55.300 0.007 0.000 1.119 134 M CB -0.358 32.236 32.600 -0.011 0.000 1.377 134 M HN 0.484 nan 8.290 nan 0.000 0.415 135 K N 1.337 121.737 120.400 -0.001 0.000 2.025 135 K HA -0.089 4.231 4.320 0.000 0.000 0.207 135 K C 1.700 178.298 176.600 -0.003 0.000 1.049 135 K CA 1.173 57.459 56.287 -0.003 0.000 0.933 135 K CB -0.007 32.491 32.500 -0.003 0.000 0.714 135 K HN 0.280 nan 8.250 nan 0.000 0.438 136 L N 0.672 121.894 121.223 -0.003 0.000 2.341 136 L HA 0.060 4.400 4.340 0.000 0.000 0.214 136 L C 0.708 177.571 176.870 -0.012 0.000 1.115 136 L CA 0.312 55.146 54.840 -0.010 0.000 0.820 136 L CB 0.182 42.232 42.059 -0.015 0.000 0.944 136 L HN 0.127 nan 8.230 nan 0.000 0.452 137 L N 1.572 122.792 121.223 -0.005 0.000 2.679 137 L HA 0.337 4.677 4.340 0.000 0.000 0.238 137 L C -2.319 174.550 176.870 -0.001 0.000 1.330 137 L CA -1.700 53.136 54.840 -0.006 0.000 0.935 137 L CB 0.488 42.543 42.059 -0.007 0.000 1.243 137 L HN -0.141 nan 8.230 nan 0.000 0.484 138 P HA 0.077 nan 4.420 nan 0.000 0.265 138 P C 1.046 178.346 177.300 -0.000 0.000 1.193 138 P CA 1.006 64.106 63.100 -0.001 0.000 0.765 138 P CB 1.274 32.973 31.700 -0.002 0.000 0.823 139 G N 1.546 110.347 108.800 0.002 0.000 2.363 139 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 139 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 139 G C 0.035 174.938 174.900 0.004 0.000 1.062 139 G CA 0.079 45.181 45.100 0.003 0.000 0.629 139 G HN 0.557 nan 8.290 nan 0.000 0.514 140 V N 4.589 124.505 119.914 0.004 0.000 2.485 140 V HA 0.363 4.483 4.120 0.000 0.000 0.287 140 V C -0.970 175.131 176.094 0.012 0.000 1.022 140 V CA -0.698 61.605 62.300 0.005 0.000 1.067 140 V CB 0.801 32.624 31.823 0.001 0.000 0.967 140 V HN 0.382 nan 8.190 nan 0.000 0.479 141 P HA 0.159 nan 4.420 nan 0.000 0.268 141 P C -0.823 176.493 177.300 0.028 0.000 1.205 141 P CA -0.215 62.895 63.100 0.017 0.000 0.771 141 P CB 0.635 32.342 31.700 0.012 0.000 0.858 142 N N 0.892 119.617 118.700 0.041 0.000 2.362 142 N HA 0.434 5.174 4.740 0.000 0.000 0.298 142 N C -1.018 174.525 175.510 0.056 0.000 1.048 142 N CA -0.717 52.385 53.050 0.085 0.000 0.858 142 N CB 1.679 40.240 38.487 0.123 0.000 1.218 142 N HN 0.072 nan 8.380 nan 0.000 0.488 143 V N 1.077 121.026 119.914 0.058 0.000 2.459 143 V HA 0.762 4.882 4.120 0.000 0.000 0.295 143 V C -0.321 175.743 176.094 -0.050 0.000 1.029 143 V CA -0.858 61.438 62.300 -0.008 0.000 0.874 143 V CB 1.486 33.293 31.823 -0.026 0.000 0.985 143 V HN 0.806 nan 8.190 nan 0.000 0.438 144 A N 4.950 127.655 122.820 -0.192 0.000 2.276 144 A HA 0.781 5.101 4.320 0.000 0.000 0.316 144 A C -0.666 176.529 177.584 -0.649 0.000 1.229 144 A CA -0.426 51.329 52.037 -0.470 0.000 0.851 144 A CB 0.953 19.530 19.000 -0.706 0.000 1.165 144 A HN 0.679 nan 8.150 nan 0.000 0.513 145 V N 3.144 122.714 119.914 -0.574 0.000 2.384 145 V HA 0.397 4.517 4.120 0.000 0.000 0.287 145 V C -0.914 174.905 176.094 -0.459 0.000 1.020 145 V CA -0.260 61.797 62.300 -0.406 0.000 0.850 145 V CB 0.732 32.450 31.823 -0.176 0.000 0.987 145 V HN 0.700 nan 8.190 nan 0.000 0.436 146 F N 2.274 122.201 119.950 -0.038 0.000 2.405 146 F HA 0.374 4.901 4.527 0.000 0.000 0.355 146 F C 1.432 177.233 175.800 0.001 0.000 1.121 146 F CA -0.522 57.465 58.000 -0.021 0.000 1.112 146 F CB 0.999 39.991 39.000 -0.013 0.000 1.126 146 F HN 0.460 nan 8.300 nan 0.000 0.481 147 D N 0.903 121.410 120.400 0.178 0.000 2.228 147 D HA -0.160 4.480 4.640 0.000 0.000 0.203 147 D C 2.178 178.533 176.300 0.093 0.000 0.988 147 D CA 1.927 56.012 54.000 0.143 0.000 0.864 147 D CB 0.046 40.963 40.800 0.195 0.000 0.928 147 D HN 0.639 nan 8.370 nan 0.000 0.469 148 T N -3.017 111.561 114.554 0.039 0.000 3.044 148 T HA 0.360 4.710 4.350 0.000 0.000 0.250 148 T C 1.916 176.625 174.700 0.014 0.000 1.081 148 T CA 0.547 62.595 62.100 -0.086 0.000 1.040 148 T CB 0.393 69.077 68.868 -0.306 0.000 0.962 148 T HN 0.011 nan 8.240 nan 0.000 0.506 149 A N 1.519 124.392 122.820 0.089 0.000 1.873 149 A HA 0.097 4.417 4.320 0.000 0.000 0.215 149 A C 1.881 179.521 177.584 0.093 0.000 1.186 149 A CA 1.197 53.302 52.037 0.115 0.000 0.616 149 A CB -1.196 17.937 19.000 0.221 0.000 0.823 149 A HN 0.482 nan 8.150 nan 0.000 0.442 150 F N 0.855 120.724 119.950 -0.135 0.000 2.192 150 F HA -0.212 4.315 4.527 0.000 0.000 0.301 150 F C 2.072 177.766 175.800 -0.176 0.000 1.079 150 F CA 1.853 59.741 58.000 -0.187 0.000 1.303 150 F CB -0.329 38.503 39.000 -0.280 0.000 1.024 150 F HN 0.415 nan 8.300 nan 0.000 0.494 151 H N -0.792 118.211 119.070 -0.111 0.000 2.547 151 H HA 0.096 4.652 4.556 0.000 0.000 0.266 151 H C 1.844 177.064 175.328 -0.180 0.000 0.988 151 H CA 0.474 56.382 56.048 -0.234 0.000 1.147 151 H CB -0.165 29.496 29.762 -0.169 0.000 1.365 151 H HN 0.331 nan 8.280 nan 0.000 0.589 152 Q N 0.530 120.315 119.800 -0.025 0.000 2.500 152 Q HA -0.049 4.291 4.340 0.000 0.000 0.213 152 Q C 1.651 177.621 176.000 -0.051 0.000 0.974 152 Q CA 0.970 56.752 55.803 -0.034 0.000 0.918 152 Q CB -0.205 28.529 28.738 -0.006 0.000 0.980 152 Q HN 0.609 nan 8.270 nan 0.000 0.505 153 T N -2.914 111.590 114.554 -0.084 0.000 3.081 153 T HA 0.161 4.511 4.350 0.000 0.000 0.255 153 T C 1.076 175.743 174.700 -0.056 0.000 1.113 153 T CA -0.252 61.804 62.100 -0.072 0.000 1.082 153 T CB -0.001 68.801 68.868 -0.110 0.000 0.939 153 T HN 0.049 nan 8.240 nan 0.000 0.506 154 I N 4.506 125.041 120.570 -0.057 0.000 2.821 154 I HA 0.089 4.259 4.170 0.000 0.000 0.294 154 I C -1.654 174.533 176.117 0.117 0.000 1.210 154 I CA -1.609 59.682 61.300 -0.014 0.000 1.430 154 I CB 0.284 38.273 38.000 -0.018 0.000 1.356 154 I HN 0.130 nan 8.210 nan 0.000 0.563 155 P HA 0.017 nan 4.420 nan 0.000 0.273 155 P C -0.045 177.147 177.300 -0.180 0.000 1.250 155 P CA -0.265 62.829 63.100 -0.011 0.000 0.793 155 P CB 0.636 32.289 31.700 -0.078 0.000 1.011 156 Q N 0.557 120.132 119.800 -0.376 0.000 2.084 156 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 156 Q C 2.028 177.604 176.000 -0.707 0.000 0.978 156 Q CA 1.812 57.055 55.803 -0.934 0.000 0.844 156 Q CB -0.334 28.072 28.738 -0.553 0.000 0.898 156 Q HN 0.578 nan 8.270 nan 0.000 0.426 157 K N -0.215 119.954 120.400 -0.384 0.000 2.362 157 K HA -0.115 4.205 4.320 0.000 0.000 0.202 157 K C 1.503 177.945 176.600 -0.264 0.000 1.045 157 K CA 1.487 57.609 56.287 -0.274 0.000 0.936 157 K CB -0.043 32.351 32.500 -0.177 0.000 0.747 157 K HN 0.095 nan 8.250 nan 0.000 0.467 158 A N 0.462 123.106 122.820 -0.294 0.000 2.192 158 A HA 0.116 4.437 4.320 0.000 0.000 0.208 158 A C 1.401 178.856 177.584 -0.214 0.000 1.220 158 A CA -0.252 51.662 52.037 -0.204 0.000 0.900 158 A CB -0.132 18.785 19.000 -0.139 0.000 0.937 158 A HN 0.556 nan 8.150 nan 0.000 0.487 159 Y N -1.485 118.658 120.300 -0.261 0.000 2.442 159 Y HA 0.607 5.157 4.550 0.000 0.000 0.250 159 Y C 0.085 175.732 175.900 -0.422 0.000 1.113 159 Y CA -1.021 56.875 58.100 -0.340 0.000 1.273 159 Y CB -0.372 37.925 38.460 -0.272 0.000 1.138 159 Y HN -0.017 nan 8.280 nan 0.000 0.522 160 L N 2.077 123.039 121.223 -0.435 0.000 2.276 160 L HA 0.278 4.619 4.340 0.000 0.000 0.286 160 L C -0.807 175.912 176.870 -0.252 0.000 1.061 160 L CA -0.790 53.883 54.840 -0.278 0.000 0.807 160 L CB 0.516 42.405 42.059 -0.283 0.000 1.177 160 L HN 0.077 nan 8.230 nan 0.000 0.429 161 Y N 1.180 121.507 120.300 0.044 0.000 2.300 161 Y HA 0.243 4.793 4.550 0.000 0.000 0.328 161 Y C 0.878 176.810 175.900 0.054 0.000 1.270 161 Y CA -0.452 57.678 58.100 0.049 0.000 1.352 161 Y CB 1.061 39.558 38.460 0.061 0.000 1.286 161 Y HN 0.604 nan 8.280 nan 0.000 0.536 162 A N 4.226 127.177 122.820 0.219 0.000 2.958 162 A HA 0.348 4.669 4.320 0.000 0.000 0.247 162 A C -0.014 177.660 177.584 0.150 0.000 1.679 162 A CA -0.041 52.077 52.037 0.135 0.000 1.345 162 A CB -1.954 17.101 19.000 0.092 0.000 1.013 162 A HN 0.616 nan 8.150 nan 0.000 0.641 163 I N -4.196 116.493 120.570 0.198 0.000 3.067 163 I HA 0.663 4.833 4.170 0.000 0.000 0.312 163 I C -2.780 173.487 176.117 0.250 0.000 1.073 163 I CA -3.242 58.188 61.300 0.217 0.000 1.016 163 I CB 1.132 39.269 38.000 0.229 0.000 1.227 163 I HN -0.117 nan 8.210 nan 0.000 0.456 164 P HA -0.099 nan 4.420 nan 0.000 0.261 164 P C -0.265 177.146 177.300 0.186 0.000 1.165 164 P CA 0.402 63.590 63.100 0.146 0.000 0.759 164 P CB 0.097 31.780 31.700 -0.028 0.000 0.772 165 Y N 3.534 123.865 120.300 0.052 0.000 2.352 165 Y HA -0.210 4.340 4.550 0.000 0.000 0.292 165 Y C 1.821 177.787 175.900 0.110 0.000 1.136 165 Y CA 1.595 59.755 58.100 0.100 0.000 1.227 165 Y CB -0.277 38.220 38.460 0.062 0.000 0.991 165 Y HN 0.372 nan 8.280 nan 0.000 0.545 166 E N -0.706 119.468 120.200 -0.043 0.000 2.169 166 E HA -0.288 4.062 4.350 0.000 0.000 0.202 166 E C 1.707 178.207 176.600 -0.166 0.000 1.016 166 E CA 2.120 58.413 56.400 -0.179 0.000 0.817 166 E CB -0.623 28.910 29.700 -0.280 0.000 0.736 166 E HN 0.592 nan 8.360 nan 0.000 0.462 167 Y N -1.622 118.708 120.300 0.051 0.000 2.373 167 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 167 Y C 2.028 177.979 175.900 0.085 0.000 1.129 167 Y CA 0.881 59.053 58.100 0.120 0.000 1.226 167 Y CB -0.502 38.018 38.460 0.099 0.000 1.000 167 Y HN 0.206 nan 8.280 nan 0.000 0.549 168 Y N 0.668 120.953 120.300 -0.026 0.000 2.243 168 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 168 Y C 2.063 177.840 175.900 -0.206 0.000 1.124 168 Y CA 1.416 59.444 58.100 -0.119 0.000 1.159 168 Y CB -0.292 38.019 38.460 -0.248 0.000 1.008 168 Y HN 0.076 nan 8.280 nan 0.000 0.527 169 E N 0.371 120.322 120.200 -0.415 0.000 2.070 169 E HA -0.272 4.078 4.350 0.000 0.000 0.197 169 E C 2.101 178.506 176.600 -0.326 0.000 1.004 169 E CA 1.827 58.000 56.400 -0.378 0.000 0.805 169 E CB -0.113 29.439 29.700 -0.246 0.000 0.744 169 E HN 0.393 nan 8.360 nan 0.000 0.451 170 K N -0.489 119.742 120.400 -0.281 0.000 2.067 170 K HA -0.065 4.255 4.320 0.000 0.000 0.203 170 K C 1.074 177.350 176.600 -0.541 0.000 1.048 170 K CA 0.968 57.001 56.287 -0.422 0.000 0.954 170 K CB 0.202 32.405 32.500 -0.496 0.000 0.737 170 K HN 0.110 nan 8.250 nan 0.000 0.444 171 Y N 0.439 120.717 120.300 -0.036 0.000 2.481 171 Y HA 0.283 4.833 4.550 0.000 0.000 0.247 171 Y C -0.326 175.593 175.900 0.032 0.000 1.151 171 Y CA -0.546 57.562 58.100 0.013 0.000 1.238 171 Y CB 0.992 39.484 38.460 0.054 0.000 1.179 171 Y HN -0.134 nan 8.280 nan 0.000 0.524 172 K N 0.741 121.135 120.400 -0.010 0.000 3.150 172 K HA -0.199 4.121 4.320 0.000 0.000 0.267 172 K C -0.639 176.176 176.600 0.359 0.000 1.028 172 K CA 0.561 56.835 56.287 -0.022 0.000 0.753 172 K CB -2.034 30.514 32.500 0.081 0.000 1.288 172 K HN 0.472 nan 8.250 nan 0.000 0.473 173 I N 2.293 123.024 120.570 0.268 0.000 2.308 173 I HA 0.097 4.267 4.170 0.000 0.000 0.293 173 I C 1.153 177.476 176.117 0.344 0.000 1.078 173 I CA 0.068 61.426 61.300 0.096 0.000 1.292 173 I CB 0.252 38.108 38.000 -0.241 0.000 1.423 173 I HN 0.214 nan 8.210 nan 0.000 0.493 174 R N 5.616 126.336 120.500 0.367 0.000 2.810 174 R HA 0.529 4.869 4.340 0.000 0.000 0.266 174 R C -0.869 175.500 176.300 0.114 0.000 1.061 174 R CA -1.147 55.071 56.100 0.197 0.000 0.943 174 R CB 1.206 31.537 30.300 0.050 0.000 1.237 174 R HN 0.394 nan 8.270 nan 0.000 0.459 175 R N 1.014 121.467 120.500 -0.078 0.000 2.316 175 R HA 0.118 4.458 4.340 0.000 0.000 0.314 175 R C -0.538 175.585 176.300 -0.296 0.000 1.069 175 R CA 0.139 56.209 56.100 -0.048 0.000 0.959 175 R CB 0.336 30.556 30.300 -0.133 0.000 0.987 175 R HN 0.672 nan 8.270 nan 0.000 0.446 176 Y N 3.398 123.697 120.300 -0.002 0.000 2.464 176 Y HA 0.279 4.830 4.550 0.000 0.000 0.288 176 Y C 1.304 176.929 175.900 -0.458 0.000 1.133 176 Y CA 0.957 58.910 58.100 -0.244 0.000 1.223 176 Y CB 0.202 38.451 38.460 -0.351 0.000 1.187 176 Y HN 0.968 nan 8.280 nan 0.000 0.539 177 G N 0.149 108.681 108.800 -0.447 0.000 2.758 177 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 177 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 177 G C -1.013 173.406 174.900 -0.803 0.000 1.389 177 G CA -0.680 44.071 45.100 -0.581 0.000 0.845 177 G HN 0.090 nan 8.290 nan 0.000 0.572 178 F N -1.624 118.336 119.950 0.015 0.000 2.754 178 F HA 0.692 5.219 4.527 0.000 0.000 0.320 178 F C 1.065 176.965 175.800 0.167 0.000 1.156 178 F CA 0.162 58.176 58.000 0.024 0.000 0.950 178 F CB 1.209 40.058 39.000 -0.251 0.000 1.388 178 F HN 0.884 nan 8.300 nan 0.000 0.485 179 H N -1.424 117.828 119.070 0.304 0.000 2.899 179 H HA -0.169 4.387 4.556 0.000 0.000 0.282 179 H C 1.392 176.829 175.328 0.181 0.000 1.198 179 H CA 0.009 56.079 56.048 0.036 0.000 1.140 179 H CB -1.319 28.306 29.762 -0.228 0.000 1.317 179 H HN 0.850 nan 8.280 nan 0.000 0.375 180 G N 0.366 109.328 108.800 0.270 0.000 2.459 180 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 180 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 180 G C 1.812 176.731 174.900 0.032 0.000 1.183 180 G CA 1.567 46.685 45.100 0.029 0.000 0.776 180 G HN 0.581 nan 8.290 nan 0.000 0.552 181 T N -2.044 112.516 114.554 0.011 0.000 3.085 181 T HA 0.069 4.419 4.350 0.000 0.000 0.263 181 T C 2.291 176.961 174.700 -0.050 0.000 1.127 181 T CA 1.686 63.755 62.100 -0.051 0.000 1.103 181 T CB -0.023 68.824 68.868 -0.035 0.000 0.921 181 T HN 0.193 nan 8.240 nan 0.000 0.510 182 S N 0.015 115.690 115.700 -0.041 0.000 2.371 182 S HA -0.051 4.419 4.470 0.000 0.000 0.221 182 S C 1.986 176.567 174.600 -0.032 0.000 1.036 182 S CA 0.285 58.462 58.200 -0.038 0.000 0.965 182 S CB -0.535 62.565 63.200 -0.166 0.000 0.845 182 S HN 0.691 nan 8.310 nan 0.000 0.475 183 H N 1.126 120.223 119.070 0.045 0.000 2.387 183 H HA -0.034 4.522 4.556 0.000 0.000 0.299 183 H C 2.401 177.600 175.328 -0.215 0.000 1.099 183 H CA 1.692 57.784 56.048 0.072 0.000 1.315 183 H CB -0.281 29.668 29.762 0.312 0.000 1.380 183 H HN 0.386 nan 8.280 nan 0.000 0.513 184 R N 0.051 120.219 120.500 -0.552 0.000 2.081 184 R HA -0.186 4.154 4.340 0.000 0.000 0.235 184 R C 2.292 178.380 176.300 -0.355 0.000 1.131 184 R CA 1.353 56.827 56.100 -1.043 0.000 0.960 184 R CB -0.418 29.197 30.300 -1.142 0.000 0.856 184 R HN 0.240 nan 8.270 nan 0.000 0.436 185 Y N 0.943 121.088 120.300 -0.258 0.000 2.145 185 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 185 Y C 1.992 177.839 175.900 -0.089 0.000 1.145 185 Y CA 1.801 59.816 58.100 -0.141 0.000 1.148 185 Y CB -0.394 38.008 38.460 -0.096 0.000 0.981 185 Y HN 0.027 nan 8.280 nan 0.000 0.507 186 V N -1.255 118.534 119.914 -0.209 0.000 2.591 186 V HA -0.108 4.012 4.120 0.000 0.000 0.249 186 V C 2.248 178.235 176.094 -0.179 0.000 1.053 186 V CA 1.827 63.972 62.300 -0.259 0.000 1.068 186 V CB -1.340 30.449 31.823 -0.056 0.000 0.689 186 V HN 0.505 nan 8.190 nan 0.000 0.462 187 S N 1.037 116.679 115.700 -0.095 0.000 2.368 187 S HA -0.262 4.208 4.470 0.000 0.000 0.225 187 S C 2.072 176.629 174.600 -0.072 0.000 1.030 187 S CA 1.793 59.971 58.200 -0.036 0.000 0.999 187 S CB -0.590 62.644 63.200 0.056 0.000 0.844 187 S HN 0.746 nan 8.310 nan 0.000 0.459 188 K N 1.293 121.616 120.400 -0.128 0.000 2.025 188 K HA -0.015 4.305 4.320 0.000 0.000 0.207 188 K C 2.508 179.018 176.600 -0.150 0.000 1.049 188 K CA 1.063 57.283 56.287 -0.112 0.000 0.933 188 K CB -0.186 32.251 32.500 -0.105 0.000 0.714 188 K HN 0.262 nan 8.250 nan 0.000 0.438 189 R N 0.678 121.007 120.500 -0.284 0.000 2.096 189 R HA -0.039 4.301 4.340 0.000 0.000 0.235 189 R C 1.953 178.155 176.300 -0.163 0.000 1.127 189 R CA 1.708 57.634 56.100 -0.291 0.000 0.968 189 R CB -0.688 29.278 30.300 -0.556 0.000 0.861 189 R HN 0.337 nan 8.270 nan 0.000 0.440 190 A N 0.290 123.028 122.820 -0.137 0.000 1.877 190 A HA -0.072 4.248 4.320 0.000 0.000 0.216 190 A C 2.396 179.954 177.584 -0.044 0.000 1.186 190 A CA 1.808 53.801 52.037 -0.073 0.000 0.620 190 A CB -1.157 17.810 19.000 -0.054 0.000 0.822 190 A HN 0.492 nan 8.150 nan 0.000 0.443 191 A N -0.336 122.460 122.820 -0.039 0.000 1.908 191 A HA -0.208 4.112 4.320 0.000 0.000 0.218 191 A C 1.916 179.490 177.584 -0.017 0.000 1.181 191 A CA 1.848 53.875 52.037 -0.016 0.000 0.627 191 A CB -0.560 18.438 19.000 -0.003 0.000 0.818 191 A HN 0.648 nan 8.150 nan 0.000 0.445 192 E N -0.402 119.778 120.200 -0.032 0.000 2.077 192 E HA -0.146 4.204 4.350 0.000 0.000 0.193 192 E C 1.834 178.423 176.600 -0.019 0.000 0.989 192 E CA 1.275 57.660 56.400 -0.025 0.000 0.800 192 E CB -0.270 29.410 29.700 -0.034 0.000 0.746 192 E HN 0.710 nan 8.360 nan 0.000 0.452 193 I N 0.717 121.271 120.570 -0.026 0.000 2.361 193 I HA -0.252 3.918 4.170 0.000 0.000 0.251 193 I C 1.900 178.013 176.117 -0.007 0.000 1.133 193 I CA 0.950 62.241 61.300 -0.016 0.000 1.413 193 I CB -0.069 37.919 38.000 -0.019 0.000 1.073 193 I HN 0.119 nan 8.210 nan 0.000 0.424 194 L N 0.397 121.616 121.223 -0.007 0.000 2.554 194 L HA 0.169 4.509 4.340 0.000 0.000 0.226 194 L C 1.465 178.337 176.870 0.002 0.000 1.137 194 L CA 0.412 55.252 54.840 -0.000 0.000 0.863 194 L CB -0.486 41.574 42.059 0.002 0.000 0.985 194 L HN 0.448 nan 8.230 nan 0.000 0.451 195 G N 1.020 109.820 108.800 0.000 0.000 2.221 195 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 195 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 195 G C 0.068 174.971 174.900 0.005 0.000 1.041 195 G CA 0.285 45.386 45.100 0.002 0.000 0.807 195 G HN 0.404 nan 8.290 nan 0.000 0.502 196 K N -0.576 119.827 120.400 0.006 0.000 2.426 196 K HA 0.436 4.756 4.320 0.000 0.000 0.251 196 K C 0.192 176.801 176.600 0.014 0.000 0.941 196 K CA -1.014 55.279 56.287 0.011 0.000 0.808 196 K CB 1.854 34.363 32.500 0.016 0.000 1.265 196 K HN 0.108 nan 8.250 nan 0.000 0.432 197 K N 1.713 122.122 120.400 0.016 0.000 2.448 197 K HA -0.009 4.312 4.320 0.000 0.000 0.278 197 K C 1.050 177.672 176.600 0.038 0.000 1.009 197 K CA -0.169 56.130 56.287 0.021 0.000 0.995 197 K CB 0.487 32.995 32.500 0.014 0.000 0.917 197 K HN 0.342 nan 8.250 nan 0.000 0.481 198 L N 3.586 124.835 121.223 0.043 0.000 2.131 198 L HA -0.155 4.185 4.340 0.000 0.000 0.210 198 L C 1.028 177.962 176.870 0.107 0.000 1.092 198 L CA 1.914 56.794 54.840 0.066 0.000 0.759 198 L CB -0.314 41.780 42.059 0.060 0.000 0.903 198 L HN 0.605 nan 8.230 nan 0.000 0.435 199 E N 0.062 120.315 120.200 0.088 0.000 2.516 199 E HA -0.107 4.243 4.350 0.000 0.000 0.199 199 E C 0.829 177.475 176.600 0.078 0.000 1.069 199 E CA 0.775 57.234 56.400 0.098 0.000 0.876 199 E CB -0.182 29.533 29.700 0.025 0.000 0.843 199 E HN 0.743 nan 8.360 nan 0.000 0.530 200 E N 0.335 120.602 120.200 0.111 0.000 2.887 200 E HA 0.216 4.567 4.350 0.000 0.000 0.206 200 E C -0.408 176.324 176.600 0.220 0.000 0.983 200 E CA -0.151 56.318 56.400 0.115 0.000 1.141 200 E CB 0.257 29.962 29.700 0.008 0.000 1.061 200 E HN 0.071 nan 8.360 nan 0.000 0.468 201 L N 1.229 122.607 121.223 0.258 0.000 2.408 201 L HA 0.494 4.834 4.340 0.000 0.000 0.268 201 L C -0.542 176.365 176.870 0.061 0.000 0.986 201 L CA -1.043 53.882 54.840 0.141 0.000 0.820 201 L CB 2.491 44.596 42.059 0.076 0.000 1.303 201 L HN 0.010 nan 8.230 nan 0.000 0.411 202 K N 4.472 124.856 120.400 -0.027 0.000 2.292 202 K HA 0.573 4.894 4.320 0.000 0.000 0.270 202 K C -0.987 175.580 176.600 -0.056 0.000 1.062 202 K CA -0.193 56.020 56.287 -0.123 0.000 0.916 202 K CB 1.129 33.526 32.500 -0.172 0.000 1.166 202 K HN 0.393 nan 8.250 nan 0.000 0.458 203 I N 4.152 124.700 120.570 -0.037 0.000 2.404 203 I HA 0.368 4.538 4.170 0.000 0.000 0.293 203 I C -0.158 175.958 176.117 -0.002 0.000 0.992 203 I CA -0.868 60.426 61.300 -0.010 0.000 1.149 203 I CB 1.600 39.608 38.000 0.014 0.000 1.315 203 I HN 0.372 nan 8.210 nan 0.000 0.446 204 I N 5.179 125.748 120.570 -0.000 0.000 2.330 204 I HA 0.258 4.428 4.170 0.000 0.000 0.289 204 I C 0.070 176.199 176.117 0.021 0.000 1.001 204 I CA -0.322 60.998 61.300 0.032 0.000 1.193 204 I CB 1.588 39.617 38.000 0.048 0.000 1.345 204 I HN 0.586 nan 8.210 nan 0.000 0.461 205 T N 2.253 116.870 114.554 0.104 0.000 2.771 205 T HA 0.444 4.794 4.350 0.000 0.000 0.281 205 T C -0.505 174.342 174.700 0.245 0.000 0.982 205 T CA -0.667 61.531 62.100 0.164 0.000 0.978 205 T CB 0.961 70.025 68.868 0.326 0.000 0.930 205 T HN 0.538 nan 8.240 nan 0.000 0.447 206 C N 5.062 124.427 119.300 0.110 0.000 2.250 206 C HA 0.371 4.831 4.460 0.000 0.000 0.319 206 C C 0.370 175.464 174.990 0.174 0.000 1.124 206 C CA -0.927 58.180 59.018 0.149 0.000 1.527 206 C CB -1.539 26.208 27.740 0.012 0.000 2.001 206 C HN 0.987 nan 8.230 nan 0.000 0.435 207 H N 3.935 123.058 119.070 0.088 0.000 2.911 207 H HA 0.417 4.974 4.556 0.000 0.000 0.273 207 H C -0.829 174.483 175.328 -0.026 0.000 1.157 207 H CA 0.152 56.141 56.048 -0.097 0.000 1.402 207 H CB 0.236 29.745 29.762 -0.421 0.000 1.463 207 H HN 0.675 nan 8.280 nan 0.000 0.475 208 I N 5.815 126.298 120.570 -0.144 0.000 2.428 208 I HA 0.317 4.487 4.170 0.000 0.000 0.279 208 I C 0.570 176.647 176.117 -0.066 0.000 1.040 208 I CA -0.219 61.080 61.300 -0.002 0.000 1.171 208 I CB 1.461 39.542 38.000 0.135 0.000 1.312 208 I HN 0.623 nan 8.210 nan 0.000 0.470 209 G N 3.548 112.321 108.800 -0.045 0.000 3.085 209 G HA2 0.090 4.050 3.960 0.000 0.000 0.264 209 G HA3 0.090 4.050 3.960 0.000 0.000 0.264 209 G C 0.362 175.319 174.900 0.096 0.000 1.206 209 G CA -0.374 44.712 45.100 -0.023 0.000 0.809 209 G HN 0.441 nan 8.290 nan 0.000 0.592 210 N N -0.278 118.472 118.700 0.084 0.000 2.149 210 N HA -0.053 4.687 4.740 0.000 0.000 0.188 210 N C 1.039 176.641 175.510 0.153 0.000 1.019 210 N CA 1.185 54.301 53.050 0.110 0.000 0.857 210 N CB -0.134 38.401 38.487 0.080 0.000 0.997 210 N HN 0.484 nan 8.380 nan 0.000 0.426 211 G N -0.738 108.183 108.800 0.202 0.000 2.410 211 G HA2 0.662 4.622 3.960 0.000 0.000 0.330 211 G HA3 0.662 4.622 3.960 0.000 0.000 0.330 211 G C -1.475 173.634 174.900 0.348 0.000 1.142 211 G CA -0.286 44.985 45.100 0.286 0.000 0.902 211 G HN 0.315 nan 8.290 nan 0.000 0.491 212 A N 0.577 123.611 122.820 0.356 0.000 2.427 212 A HA 0.857 5.178 4.320 0.000 0.000 0.298 212 A C -0.174 177.604 177.584 0.323 0.000 1.036 212 A CA -0.144 52.078 52.037 0.309 0.000 0.701 212 A CB 1.626 20.702 19.000 0.127 0.000 1.250 212 A HN 1.894 nan 8.150 nan 0.000 0.412 213 S N 0.432 116.392 115.700 0.434 0.000 2.588 213 S HA 0.833 5.303 4.470 0.000 0.000 0.275 213 S C -1.014 173.806 174.600 0.367 0.000 1.130 213 S CA -0.686 57.722 58.200 0.347 0.000 0.855 213 S CB 1.477 64.957 63.200 0.467 0.000 1.116 213 S HN 1.125 nan 8.310 nan 0.000 0.472 214 V N 0.983 120.998 119.914 0.167 0.000 2.581 214 V HA 0.886 5.006 4.120 0.000 0.000 0.303 214 V C 0.223 176.362 176.094 0.074 0.000 1.041 214 V CA -0.409 62.026 62.300 0.224 0.000 0.907 214 V CB 1.439 33.357 31.823 0.158 0.000 0.994 214 V HN 1.297 nan 8.190 nan 0.000 0.442 215 A N 2.953 125.703 122.820 -0.118 0.000 2.365 215 A HA 0.910 5.230 4.320 0.000 0.000 0.318 215 A C -0.177 177.312 177.584 -0.157 0.000 1.091 215 A CA -0.465 51.388 52.037 -0.306 0.000 0.763 215 A CB 1.572 20.252 19.000 -0.533 0.000 1.248 215 A HN 1.325 nan 8.150 nan 0.000 0.442 216 A N 1.806 124.393 122.820 -0.389 0.000 2.280 216 A HA 0.571 4.891 4.320 0.000 0.000 0.320 216 A C -0.582 176.874 177.584 -0.213 0.000 1.366 216 A CA -0.341 51.509 52.037 -0.311 0.000 0.938 216 A CB 0.050 18.718 19.000 -0.554 0.000 1.157 216 A HN 1.084 nan 8.150 nan 0.000 0.536 217 V N 4.185 124.043 119.914 -0.093 0.000 2.240 217 V HA 0.208 4.328 4.120 0.000 0.000 0.265 217 V C 0.420 176.469 176.094 -0.076 0.000 1.073 217 V CA -0.422 61.857 62.300 -0.035 0.000 0.857 217 V CB 0.491 32.398 31.823 0.139 0.000 1.114 217 V HN 0.830 nan 8.190 nan 0.000 0.469 218 K N 4.205 124.514 120.400 -0.151 0.000 2.263 218 K HA 0.268 4.588 4.320 0.000 0.000 0.282 218 K C -0.475 176.026 176.600 -0.165 0.000 1.089 218 K CA -0.449 55.667 56.287 -0.284 0.000 0.907 218 K CB 0.092 32.389 32.500 -0.338 0.000 1.148 218 K HN 0.552 nan 8.250 nan 0.000 0.470 219 Y N 2.025 122.329 120.300 0.005 0.000 3.589 219 Y HA -0.276 4.274 4.550 0.000 0.000 0.218 219 Y C 1.025 176.942 175.900 0.028 0.000 1.234 219 Y CA 1.253 59.361 58.100 0.012 0.000 1.576 219 Y CB -2.233 36.229 38.460 0.003 0.000 1.487 219 Y HN 1.037 nan 8.280 nan 0.000 0.616 220 G N -1.427 107.469 108.800 0.160 0.000 2.217 220 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 220 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 220 G C 0.312 175.314 174.900 0.170 0.000 0.990 220 G CA 0.185 45.384 45.100 0.165 0.000 0.627 220 G HN 0.435 nan 8.290 nan 0.000 0.522 221 K N -0.039 120.403 120.400 0.071 0.000 2.221 221 K HA 0.565 4.885 4.320 0.000 0.000 0.258 221 K C -0.020 176.459 176.600 -0.200 0.000 0.944 221 K CA -0.554 55.702 56.287 -0.052 0.000 0.823 221 K CB 2.305 34.788 32.500 -0.028 0.000 1.113 221 K HN 0.216 nan 8.250 nan 0.000 0.431 222 C N 2.952 121.963 119.300 -0.482 0.000 2.632 222 C HA 0.143 4.603 4.460 0.000 0.000 0.415 222 C C 1.501 176.315 174.990 -0.292 0.000 1.332 222 C CA -0.224 58.505 59.018 -0.482 0.000 1.874 222 C CB -0.501 26.779 27.740 -0.767 0.000 2.596 222 C HN 0.717 nan 8.230 nan 0.000 0.590 223 V N 4.310 124.065 119.914 -0.266 0.000 3.635 223 V HA 0.304 4.424 4.120 0.000 0.000 0.266 223 V C 0.266 176.203 176.094 -0.263 0.000 1.316 223 V CA 0.932 63.098 62.300 -0.223 0.000 1.060 223 V CB -0.133 31.571 31.823 -0.197 0.000 0.820 223 V HN 0.919 nan 8.190 nan 0.000 0.447 224 D N -1.648 118.522 120.400 -0.384 0.000 2.685 224 D HA 0.399 5.039 4.640 0.000 0.000 0.236 224 D C -1.178 174.783 176.300 -0.565 0.000 1.233 224 D CA 0.114 53.840 54.000 -0.457 0.000 0.760 224 D CB 2.552 43.002 40.800 -0.583 0.000 1.410 224 D HN 0.024 nan 8.370 nan 0.000 0.439 225 T N -0.726 113.612 114.554 -0.360 0.000 2.894 225 T HA 0.386 4.736 4.350 0.000 0.000 0.309 225 T C 1.062 175.782 174.700 0.033 0.000 1.208 225 T CA 0.293 62.236 62.100 -0.261 0.000 1.016 225 T CB 1.356 69.869 68.868 -0.592 0.000 1.192 225 T HN 0.280 nan 8.240 nan 0.000 0.491 226 S N 3.636 119.386 115.700 0.083 0.000 2.368 226 S HA 0.101 4.572 4.470 0.000 0.000 0.224 226 S C 1.122 175.751 174.600 0.048 0.000 1.029 226 S CA 0.508 58.704 58.200 -0.006 0.000 0.988 226 S CB -0.509 62.456 63.200 -0.392 0.000 0.838 226 S HN 0.703 nan 8.310 nan 0.000 0.462 227 M N 1.198 120.830 119.600 0.054 0.000 2.198 227 M HA 0.440 4.920 4.480 0.000 0.000 0.315 227 M C 1.158 177.565 176.300 0.179 0.000 1.134 227 M CA 0.203 55.590 55.300 0.145 0.000 1.171 227 M CB 0.835 33.565 32.600 0.217 0.000 1.413 227 M HN 0.472 nan 8.290 nan 0.000 0.467 228 G N -0.071 108.913 108.800 0.307 0.000 3.341 228 G HA2 0.207 4.167 3.960 0.000 0.000 0.177 228 G HA3 0.207 4.167 3.960 0.000 0.000 0.177 228 G C 0.088 175.282 174.900 0.491 0.000 1.236 228 G CA -0.299 45.044 45.100 0.405 0.000 0.888 228 G HN 0.683 nan 8.290 nan 0.000 0.644 229 F N 1.955 122.162 119.950 0.428 0.000 2.202 229 F HA 0.084 4.611 4.527 0.000 0.000 0.301 229 F C 1.483 177.638 175.800 0.591 0.000 1.082 229 F CA 1.803 60.100 58.000 0.496 0.000 1.313 229 F CB -0.080 39.134 39.000 0.356 0.000 1.024 229 F HN 0.465 nan 8.300 nan 0.000 0.495 230 T N -4.288 110.567 114.554 0.502 0.000 2.838 230 T HA 0.416 4.766 4.350 0.000 0.000 0.292 230 T C -2.462 172.399 174.700 0.268 0.000 1.113 230 T CA -1.692 60.597 62.100 0.316 0.000 1.008 230 T CB 1.570 70.575 68.868 0.229 0.000 1.259 230 T HN -0.297 nan 8.240 nan 0.000 0.520 231 P HA 0.281 nan 4.420 nan 0.000 0.253 231 P C 0.906 178.225 177.300 0.031 0.000 1.281 231 P CA 0.003 63.057 63.100 -0.076 0.000 0.792 231 P CB -0.195 31.321 31.700 -0.307 0.000 1.193 232 L N -0.884 120.390 121.223 0.085 0.000 2.270 232 L HA 0.063 4.403 4.340 0.000 0.000 0.210 232 L C 1.354 178.280 176.870 0.092 0.000 1.104 232 L CA 0.803 55.685 54.840 0.071 0.000 0.804 232 L CB -0.372 41.729 42.059 0.069 0.000 0.937 232 L HN 0.013 nan 8.230 nan 0.000 0.450 233 E N -0.912 119.369 120.200 0.135 0.000 2.383 233 E HA 0.376 4.726 4.350 0.000 0.000 0.264 233 E C 0.671 177.331 176.600 0.100 0.000 1.050 233 E CA 0.609 57.096 56.400 0.144 0.000 0.896 233 E CB 0.454 30.280 29.700 0.209 0.000 0.982 233 E HN 0.197 nan 8.360 nan 0.000 0.424 234 G N 2.453 111.315 108.800 0.104 0.000 2.513 234 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 234 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 234 G C -0.325 174.555 174.900 -0.033 0.000 1.176 234 G CA -0.300 44.793 45.100 -0.012 0.000 0.967 234 G HN 0.571 nan 8.290 nan 0.000 0.587 235 L N 0.775 121.888 121.223 -0.183 0.000 2.492 235 L HA 0.329 4.669 4.340 0.000 0.000 0.280 235 L C 1.396 178.229 176.870 -0.061 0.000 1.240 235 L CA -0.567 54.189 54.840 -0.141 0.000 0.831 235 L CB 0.196 42.130 42.059 -0.208 0.000 1.100 235 L HN 0.461 nan 8.230 nan 0.000 0.505 236 V N 2.767 122.624 119.914 -0.095 0.000 2.599 236 V HA 0.001 4.121 4.120 0.000 0.000 0.300 236 V C 0.537 176.662 176.094 0.053 0.000 1.034 236 V CA 0.647 62.948 62.300 0.001 0.000 1.115 236 V CB 0.596 32.455 31.823 0.059 0.000 0.934 236 V HN 0.618 nan 8.190 nan 0.000 0.485 237 M N 2.926 122.613 119.600 0.146 0.000 2.861 237 M HA 0.494 4.974 4.480 0.000 0.000 0.294 237 M C 1.594 178.024 176.300 0.218 0.000 1.185 237 M CA -0.056 55.362 55.300 0.197 0.000 0.809 237 M CB 1.207 33.889 32.600 0.137 0.000 1.722 237 M HN 0.596 nan 8.290 nan 0.000 0.496 238 G N -0.245 108.664 108.800 0.182 0.000 2.491 238 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 238 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 238 G C 1.150 176.133 174.900 0.140 0.000 1.180 238 G CA 1.938 47.126 45.100 0.147 0.000 0.774 238 G HN 0.775 nan 8.290 nan 0.000 0.562 239 T N -3.314 111.296 114.554 0.094 0.000 3.087 239 T HA 0.391 4.741 4.350 0.000 0.000 0.283 239 T C 0.779 175.498 174.700 0.031 0.000 0.956 239 T CA -0.501 61.632 62.100 0.054 0.000 0.894 239 T CB 0.508 69.356 68.868 -0.034 0.000 1.160 239 T HN 0.163 nan 8.240 nan 0.000 0.532 240 R N 1.631 122.158 120.500 0.046 0.000 2.486 240 R HA 0.522 4.862 4.340 0.000 0.000 0.286 240 R C 1.305 177.635 176.300 0.049 0.000 0.999 240 R CA 0.191 56.303 56.100 0.019 0.000 0.993 240 R CB 1.354 31.661 30.300 0.013 0.000 1.084 240 R HN 0.321 nan 8.270 nan 0.000 0.487 241 S N 1.112 116.829 115.700 0.030 0.000 2.489 241 S HA 0.019 4.490 4.470 0.000 0.000 0.228 241 S C 1.164 175.802 174.600 0.062 0.000 0.995 241 S CA 0.313 58.544 58.200 0.051 0.000 0.934 241 S CB -0.274 62.946 63.200 0.034 0.000 0.771 241 S HN 1.002 nan 8.310 nan 0.000 0.522 242 G N 1.594 110.428 108.800 0.057 0.000 2.645 242 G HA2 -0.226 3.735 3.960 0.000 0.000 0.246 242 G HA3 -0.226 3.735 3.960 0.000 0.000 0.246 242 G C -0.986 173.961 174.900 0.079 0.000 1.322 242 G CA -0.143 44.996 45.100 0.065 0.000 0.898 242 G HN 0.464 nan 8.290 nan 0.000 0.573 243 D N 0.778 121.239 120.400 0.102 0.000 2.533 243 D HA 0.383 5.023 4.640 0.000 0.000 0.236 243 D C 0.631 176.982 176.300 0.084 0.000 1.137 243 D CA 1.490 55.556 54.000 0.109 0.000 0.867 243 D CB 0.714 41.593 40.800 0.132 0.000 1.170 243 D HN 0.932 nan 8.370 nan 0.000 0.474 244 L N -0.292 120.976 121.223 0.076 0.000 2.479 244 L HA 0.432 4.772 4.340 0.000 0.000 0.255 244 L C -0.377 176.534 176.870 0.068 0.000 1.026 244 L CA -1.218 53.663 54.840 0.068 0.000 0.842 244 L CB 0.739 42.836 42.059 0.063 0.000 1.444 244 L HN -0.032 nan 8.230 nan 0.000 0.409 245 D N 1.989 122.426 120.400 0.063 0.000 2.554 245 D HA 0.040 4.680 4.640 0.000 0.000 0.251 245 D C -1.555 174.803 176.300 0.097 0.000 1.213 245 D CA -0.700 53.340 54.000 0.066 0.000 0.900 245 D CB 1.127 41.957 40.800 0.049 0.000 1.135 245 D HN 0.467 nan 8.370 nan 0.000 0.522 246 P HA -0.202 nan 4.420 nan 0.000 0.218 246 P C 0.811 178.287 177.300 0.292 0.000 1.150 246 P CA 1.836 65.037 63.100 0.168 0.000 0.841 246 P CB 0.180 31.960 31.700 0.134 0.000 0.784 247 A N -1.569 121.388 122.820 0.229 0.000 2.016 247 A HA -0.063 4.257 4.320 0.000 0.000 0.217 247 A C 2.127 179.911 177.584 0.333 0.000 1.162 247 A CA 0.657 52.876 52.037 0.303 0.000 0.662 247 A CB -1.288 17.799 19.000 0.144 0.000 0.812 247 A HN 0.104 nan 8.150 nan 0.000 0.450 248 I N 0.310 120.999 120.570 0.199 0.000 2.118 248 I HA -0.220 3.950 4.170 0.000 0.000 0.241 248 I C -0.537 175.692 176.117 0.186 0.000 1.070 248 I CA 1.730 63.130 61.300 0.167 0.000 1.327 248 I CB -1.097 36.960 38.000 0.096 0.000 1.034 248 I HN 0.201 nan 8.210 nan 0.000 0.405 249 P HA -0.198 nan 4.420 nan 0.000 0.216 249 P C 1.595 178.838 177.300 -0.095 0.000 1.153 249 P CA 1.746 64.799 63.100 -0.078 0.000 0.858 249 P CB -0.137 31.401 31.700 -0.271 0.000 0.789 250 F N -2.397 117.617 119.950 0.107 0.000 2.171 250 F HA -0.100 4.427 4.527 0.000 0.000 0.300 250 F C 2.279 178.148 175.800 0.115 0.000 1.090 250 F CA 1.060 59.115 58.000 0.092 0.000 1.293 250 F CB -1.318 37.731 39.000 0.083 0.000 1.013 250 F HN -0.147 nan 8.300 nan 0.000 0.486 251 F N 0.926 120.995 119.950 0.198 0.000 2.075 251 F HA -0.177 4.350 4.527 0.000 0.000 0.297 251 F C 2.196 178.041 175.800 0.074 0.000 1.113 251 F CA 1.559 59.630 58.000 0.118 0.000 1.218 251 F CB -0.500 38.559 39.000 0.098 0.000 0.984 251 F HN -0.141 nan 8.300 nan 0.000 0.472 252 I N -0.134 120.561 120.570 0.208 0.000 2.226 252 I HA -0.356 3.814 4.170 0.000 0.000 0.245 252 I C 2.416 178.517 176.117 -0.027 0.000 1.100 252 I CA 1.550 62.900 61.300 0.082 0.000 1.374 252 I CB -0.541 37.535 38.000 0.128 0.000 1.057 252 I HN 0.233 nan 8.210 nan 0.000 0.413 253 M N -0.066 119.525 119.600 -0.014 0.000 2.080 253 M HA -0.235 4.245 4.480 0.000 0.000 0.260 253 M C 2.340 178.613 176.300 -0.046 0.000 1.068 253 M CA 1.805 57.089 55.300 -0.028 0.000 1.109 253 M CB -0.446 32.138 32.600 -0.028 0.000 1.342 253 M HN 0.204 nan 8.290 nan 0.000 0.405 254 E N 0.246 120.408 120.200 -0.064 0.000 2.072 254 E HA -0.150 4.200 4.350 0.000 0.000 0.190 254 E C 1.756 178.260 176.600 -0.160 0.000 0.982 254 E CA 0.839 57.187 56.400 -0.088 0.000 0.803 254 E CB 0.244 29.905 29.700 -0.066 0.000 0.755 254 E HN 0.270 nan 8.360 nan 0.000 0.453 255 K N 0.400 120.627 120.400 -0.288 0.000 2.365 255 K HA -0.053 4.267 4.320 0.000 0.000 0.199 255 K C 1.268 177.782 176.600 -0.144 0.000 1.045 255 K CA 0.729 56.843 56.287 -0.290 0.000 0.962 255 K CB 0.199 32.404 32.500 -0.492 0.000 0.759 255 K HN 0.247 nan 8.250 nan 0.000 0.469 256 E N -0.702 119.439 120.200 -0.099 0.000 2.572 256 E HA 0.093 4.443 4.350 0.000 0.000 0.220 256 E C -0.067 176.514 176.600 -0.033 0.000 0.945 256 E CA 0.023 56.393 56.400 -0.049 0.000 1.070 256 E CB 0.867 30.551 29.700 -0.027 0.000 1.090 256 E HN 0.277 nan 8.360 nan 0.000 0.506 257 G N 2.641 111.419 108.800 -0.036 0.000 2.422 257 G HA2 -0.248 3.712 3.960 0.000 0.000 0.290 257 G HA3 -0.248 3.712 3.960 0.000 0.000 0.290 257 G C -0.216 174.677 174.900 -0.013 0.000 1.059 257 G CA 0.158 45.245 45.100 -0.021 0.000 1.242 257 G HN 0.184 nan 8.290 nan 0.000 0.520 258 I N 1.091 121.653 120.570 -0.013 0.000 2.499 258 I HA 0.343 4.513 4.170 0.000 0.000 0.288 258 I C 0.921 177.033 176.117 -0.007 0.000 1.048 258 I CA -0.720 60.575 61.300 -0.008 0.000 1.062 258 I CB 2.035 40.031 38.000 -0.008 0.000 1.238 258 I HN 0.482 nan 8.210 nan 0.000 0.426 259 S N 5.575 121.273 115.700 -0.003 0.000 2.589 259 S HA 0.265 4.735 4.470 0.000 0.000 0.265 259 S C -1.937 172.659 174.600 -0.007 0.000 1.342 259 S CA -0.831 57.367 58.200 -0.003 0.000 1.005 259 S CB 0.708 63.908 63.200 -0.000 0.000 0.909 259 S HN 0.410 nan 8.310 nan 0.000 0.555 260 P HA -0.129 nan 4.420 nan 0.000 0.218 260 P C 1.667 178.976 177.300 0.015 0.000 1.148 260 P CA 1.152 64.237 63.100 -0.026 0.000 0.822 260 P CB 0.012 31.686 31.700 -0.044 0.000 0.784 261 Q N 0.726 120.535 119.800 0.014 0.000 2.030 261 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 261 Q C 2.056 178.104 176.000 0.079 0.000 0.986 261 Q CA 1.894 57.724 55.803 0.046 0.000 0.843 261 Q CB -0.892 27.856 28.738 0.017 0.000 0.904 261 Q HN 0.288 nan 8.270 nan 0.000 0.420 262 E N -0.602 119.623 120.200 0.040 0.000 2.130 262 E HA -0.244 4.106 4.350 0.000 0.000 0.196 262 E C 1.860 178.478 176.600 0.030 0.000 0.998 262 E CA 1.451 57.869 56.400 0.030 0.000 0.806 262 E CB -0.237 29.472 29.700 0.015 0.000 0.738 262 E HN 0.374 nan 8.360 nan 0.000 0.459 263 M N 0.096 119.713 119.600 0.028 0.000 2.123 263 M HA -0.142 4.339 4.480 0.000 0.000 0.263 263 M C 2.075 178.393 176.300 0.030 0.000 1.069 263 M CA 1.433 56.741 55.300 0.012 0.000 1.133 263 M CB -0.529 32.056 32.600 -0.025 0.000 1.356 263 M HN 0.118 nan 8.290 nan 0.000 0.415 264 Y N 1.043 121.312 120.300 -0.051 0.000 2.114 264 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 264 Y C 1.721 177.608 175.900 -0.022 0.000 1.165 264 Y CA 2.452 60.529 58.100 -0.039 0.000 1.148 264 Y CB -0.650 37.788 38.460 -0.037 0.000 0.972 264 Y HN 0.338 nan 8.280 nan 0.000 0.504 265 D N 0.368 120.784 120.400 0.026 0.000 2.116 265 D HA -0.236 4.404 4.640 0.000 0.000 0.193 265 D C 2.313 178.548 176.300 -0.108 0.000 0.998 265 D CA 2.113 56.081 54.000 -0.053 0.000 0.836 265 D CB -0.504 40.310 40.800 0.024 0.000 0.951 265 D HN 0.482 nan 8.370 nan 0.000 0.449 266 I N 0.406 120.940 120.570 -0.060 0.000 2.208 266 I HA -0.245 3.925 4.170 0.000 0.000 0.245 266 I C 2.284 178.362 176.117 -0.064 0.000 1.097 266 I CA 0.749 62.024 61.300 -0.042 0.000 1.363 266 I CB -0.131 37.866 38.000 -0.004 0.000 1.051 266 I HN 0.015 nan 8.210 nan 0.000 0.413 267 L N -0.011 121.146 121.223 -0.110 0.000 2.362 267 L HA -0.167 4.173 4.340 0.000 0.000 0.219 267 L C 2.099 178.868 176.870 -0.169 0.000 1.134 267 L CA 1.156 55.925 54.840 -0.119 0.000 0.807 267 L CB -0.513 41.464 42.059 -0.137 0.000 0.927 267 L HN 0.420 nan 8.230 nan 0.000 0.447 268 N N -0.627 117.920 118.700 -0.255 0.000 2.463 268 N HA -0.014 4.726 4.740 0.000 0.000 0.183 268 N C 1.474 176.892 175.510 -0.154 0.000 1.064 268 N CA 0.225 53.113 53.050 -0.270 0.000 0.879 268 N CB 0.586 38.765 38.487 -0.514 0.000 1.148 268 N HN 0.250 nan 8.380 nan 0.000 0.451 269 K N 0.019 120.333 120.400 -0.143 0.000 2.387 269 K HA 0.187 4.507 4.320 0.000 0.000 0.197 269 K C 0.993 177.476 176.600 -0.196 0.000 1.127 269 K CA 0.308 56.509 56.287 -0.144 0.000 0.950 269 K CB 0.681 33.102 32.500 -0.131 0.000 1.017 269 K HN -0.111 nan 8.250 nan 0.000 0.519 270 K N 0.463 120.788 120.400 -0.126 0.000 2.374 270 K HA 0.233 4.554 4.320 0.000 0.000 0.202 270 K C 0.192 176.875 176.600 0.140 0.000 1.040 270 K CA -0.090 56.152 56.287 -0.075 0.000 1.085 270 K CB 1.127 33.630 32.500 0.006 0.000 0.873 270 K HN -0.055 nan 8.250 nan 0.000 0.539 271 S N -0.701 115.050 115.700 0.086 0.000 2.496 271 S HA 0.557 5.027 4.470 0.000 0.000 0.260 271 S C 0.825 175.521 174.600 0.161 0.000 1.122 271 S CA -0.224 58.052 58.200 0.127 0.000 1.019 271 S CB 0.364 63.602 63.200 0.064 0.000 1.226 271 S HN 0.434 nan 8.310 nan 0.000 0.502 272 G N 0.549 109.430 108.800 0.135 0.000 2.614 272 G HA2 -0.298 3.662 3.960 0.000 0.000 0.303 272 G HA3 -0.298 3.662 3.960 0.000 0.000 0.303 272 G C 0.922 175.936 174.900 0.190 0.000 1.270 272 G CA 0.338 45.532 45.100 0.157 0.000 0.988 272 G HN 0.711 nan 8.290 nan 0.000 0.551 273 V N 0.086 120.124 119.914 0.206 0.000 2.287 273 V HA -0.223 3.897 4.120 0.000 0.000 0.248 273 V C 2.267 178.476 176.094 0.193 0.000 1.053 273 V CA 3.108 65.516 62.300 0.179 0.000 1.027 273 V CB -1.025 30.876 31.823 0.131 0.000 0.646 273 V HN 0.600 nan 8.190 nan 0.000 0.447 274 Y N 1.453 121.809 120.300 0.094 0.000 2.128 274 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 274 Y C 2.325 178.294 175.900 0.116 0.000 1.154 274 Y CA 2.053 60.210 58.100 0.094 0.000 1.149 274 Y CB -0.784 37.712 38.460 0.060 0.000 0.976 274 Y HN 0.217 nan 8.280 nan 0.000 0.505 275 G N 0.324 109.319 108.800 0.326 0.000 2.459 275 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 275 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 275 G C 1.655 176.656 174.900 0.169 0.000 1.183 275 G CA 1.286 46.528 45.100 0.236 0.000 0.776 275 G HN 0.456 nan 8.290 nan 0.000 0.552 276 L N 1.411 122.740 121.223 0.177 0.000 2.079 276 L HA -0.088 4.252 4.340 0.000 0.000 0.210 276 L C 2.686 179.746 176.870 0.317 0.000 1.081 276 L CA 1.518 56.482 54.840 0.207 0.000 0.752 276 L CB -0.295 41.842 42.059 0.130 0.000 0.896 276 L HN 0.406 nan 8.230 nan 0.000 0.433 277 S N -1.260 114.573 115.700 0.222 0.000 2.685 277 S HA 0.113 4.583 4.470 0.000 0.000 0.240 277 S C 0.669 175.342 174.600 0.123 0.000 0.967 277 S CA -0.457 57.909 58.200 0.277 0.000 1.009 277 S CB -0.210 63.135 63.200 0.241 0.000 0.776 277 S HN 0.359 nan 8.310 nan 0.000 0.467 278 K N 0.183 120.615 120.400 0.053 0.000 3.193 278 K HA -0.199 4.121 4.320 0.000 0.000 0.294 278 K C 0.819 177.322 176.600 -0.161 0.000 1.185 278 K CA 0.512 56.773 56.287 -0.044 0.000 0.866 278 K CB -2.208 30.248 32.500 -0.074 0.000 1.227 278 K HN 1.105 nan 8.250 nan 0.000 0.467 279 G N -0.507 108.025 108.800 -0.447 0.000 2.135 279 G HA2 -0.318 3.642 3.960 0.000 0.000 0.183 279 G HA3 -0.318 3.642 3.960 0.000 0.000 0.183 279 G C 0.324 174.976 174.900 -0.414 0.000 1.004 279 G CA 0.165 44.744 45.100 -0.869 0.000 0.677 279 G HN 0.254 nan 8.290 nan 0.000 0.512 280 F N 1.317 121.060 119.950 -0.345 0.000 2.053 280 F HA 0.536 5.063 4.527 0.000 0.000 0.292 280 F C 1.297 177.042 175.800 -0.092 0.000 1.125 280 F CA 1.973 59.887 58.000 -0.143 0.000 1.193 280 F CB 0.174 39.140 39.000 -0.057 0.000 0.996 280 F HN 0.499 nan 8.300 nan 0.000 0.470 281 S N -1.983 113.638 115.700 -0.132 0.000 2.588 281 S HA 0.406 4.876 4.470 0.000 0.000 0.269 281 S C 0.110 174.768 174.600 0.096 0.000 1.157 281 S CA -0.114 58.025 58.200 -0.102 0.000 0.824 281 S CB 0.988 64.028 63.200 -0.266 0.000 1.126 281 S HN 0.323 nan 8.310 nan 0.000 0.464 282 S N 0.672 116.461 115.700 0.150 0.000 2.526 282 S HA 0.255 4.725 4.470 0.000 0.000 0.220 282 S C -0.033 174.608 174.600 0.068 0.000 1.017 282 S CA -0.033 58.266 58.200 0.164 0.000 0.930 282 S CB -0.072 63.238 63.200 0.184 0.000 0.856 282 S HN 0.635 nan 8.310 nan 0.000 0.497 283 D N 1.956 122.369 120.400 0.022 0.000 2.336 283 D HA 0.224 4.864 4.640 0.000 0.000 0.249 283 D C 1.100 177.376 176.300 -0.040 0.000 1.213 283 D CA -0.245 53.748 54.000 -0.012 0.000 0.870 283 D CB 0.721 41.505 40.800 -0.028 0.000 1.076 283 D HN -0.037 nan 8.370 nan 0.000 0.483 284 M N 3.875 123.422 119.600 -0.088 0.000 2.202 284 M HA -0.180 4.300 4.480 0.000 0.000 0.262 284 M C 1.813 178.037 176.300 -0.125 0.000 1.063 284 M CA 1.353 56.540 55.300 -0.189 0.000 1.097 284 M CB -0.454 31.922 32.600 -0.373 0.000 1.382 284 M HN 0.560 nan 8.290 nan 0.000 0.413 285 R N -1.379 119.075 120.500 -0.077 0.000 2.193 285 R HA -0.061 4.279 4.340 0.000 0.000 0.213 285 R C 1.138 177.429 176.300 -0.015 0.000 1.055 285 R CA 1.021 57.093 56.100 -0.048 0.000 0.995 285 R CB -0.658 29.618 30.300 -0.039 0.000 0.893 285 R HN 0.200 nan 8.270 nan 0.000 0.459 286 D N 1.480 121.874 120.400 -0.010 0.000 2.178 286 D HA -0.049 4.592 4.640 0.000 0.000 0.201 286 D C 1.887 178.275 176.300 0.146 0.000 0.980 286 D CA 0.969 54.984 54.000 0.025 0.000 0.842 286 D CB 0.004 40.763 40.800 -0.068 0.000 0.948 286 D HN 0.271 nan 8.370 nan 0.000 0.472 287 I N 0.394 121.028 120.570 0.107 0.000 2.333 287 I HA -0.152 4.018 4.170 0.000 0.000 0.246 287 I C 2.361 178.498 176.117 0.034 0.000 1.106 287 I CA 0.641 62.007 61.300 0.111 0.000 1.411 287 I CB -0.022 38.002 38.000 0.039 0.000 1.082 287 I HN -0.061 nan 8.210 nan 0.000 0.420 288 E N 1.202 121.396 120.200 -0.011 0.000 2.070 288 E HA -0.344 4.006 4.350 0.000 0.000 0.197 288 E C 2.065 178.666 176.600 0.002 0.000 1.004 288 E CA 1.974 58.361 56.400 -0.022 0.000 0.805 288 E CB -0.062 29.614 29.700 -0.040 0.000 0.744 288 E HN 0.467 nan 8.360 nan 0.000 0.451 289 E N -0.170 120.043 120.200 0.021 0.000 2.058 289 E HA -0.243 4.107 4.350 0.000 0.000 0.194 289 E C 1.918 178.543 176.600 0.043 0.000 0.997 289 E CA 1.377 57.796 56.400 0.032 0.000 0.801 289 E CB -0.262 29.463 29.700 0.042 0.000 0.746 289 E HN 0.342 nan 8.360 nan 0.000 0.450 290 A N 0.887 123.752 122.820 0.074 0.000 1.969 290 A HA 0.016 4.336 4.320 0.000 0.000 0.218 290 A C 2.372 179.954 177.584 -0.003 0.000 1.169 290 A CA 1.562 53.627 52.037 0.047 0.000 0.635 290 A CB -0.671 18.360 19.000 0.051 0.000 0.810 290 A HN 0.440 nan 8.150 nan 0.000 0.445 291 A N -0.251 122.566 122.820 -0.006 0.000 1.898 291 A HA 0.010 4.330 4.320 0.000 0.000 0.216 291 A C 2.070 179.646 177.584 -0.014 0.000 1.181 291 A CA 1.367 53.391 52.037 -0.021 0.000 0.620 291 A CB -0.542 18.440 19.000 -0.030 0.000 0.819 291 A HN 0.450 nan 8.150 nan 0.000 0.442 292 L N -0.910 120.309 121.223 -0.007 0.000 2.275 292 L HA -0.092 4.248 4.340 0.000 0.000 0.215 292 L C 1.958 178.827 176.870 -0.003 0.000 1.119 292 L CA 1.053 55.889 54.840 -0.006 0.000 0.790 292 L CB -0.174 41.882 42.059 -0.004 0.000 0.919 292 L HN 0.299 nan 8.230 nan 0.000 0.443 293 K N -0.271 120.129 120.400 -0.000 0.000 2.444 293 K HA 0.136 4.456 4.320 0.000 0.000 0.193 293 K C 1.190 177.787 176.600 -0.005 0.000 1.024 293 K CA 0.563 56.850 56.287 0.001 0.000 1.077 293 K CB 0.331 32.836 32.500 0.008 0.000 0.833 293 K HN 0.365 nan 8.250 nan 0.000 0.517 294 G N 1.797 110.592 108.800 -0.009 0.000 2.176 294 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 294 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 294 G C -0.242 174.652 174.900 -0.011 0.000 0.986 294 G CA -0.065 45.030 45.100 -0.009 0.000 0.643 294 G HN 0.466 nan 8.290 nan 0.000 0.522 295 D N 0.906 121.294 120.400 -0.019 0.000 2.389 295 D HA 0.143 4.783 4.640 0.000 0.000 0.263 295 D C 1.421 177.722 176.300 0.001 0.000 1.255 295 D CA -0.030 53.956 54.000 -0.023 0.000 0.914 295 D CB 0.538 41.296 40.800 -0.069 0.000 1.116 295 D HN 0.256 nan 8.370 nan 0.000 0.502 296 E N 3.776 123.997 120.200 0.034 0.000 2.110 296 E HA -0.181 4.169 4.350 0.000 0.000 0.193 296 E C 1.585 178.236 176.600 0.086 0.000 0.988 296 E CA 0.678 57.110 56.400 0.054 0.000 0.804 296 E CB -0.182 29.565 29.700 0.077 0.000 0.745 296 E HN 0.746 nan 8.360 nan 0.000 0.458 297 W N 0.475 121.726 121.300 -0.082 0.000 2.388 297 W HA -0.198 4.462 4.660 0.000 0.000 0.294 297 W C 1.978 178.453 176.519 -0.073 0.000 1.212 297 W CA 0.944 58.241 57.345 -0.080 0.000 1.271 297 W CB -0.148 29.248 29.460 -0.107 0.000 1.126 297 W HN 0.087 nan 8.180 nan 0.000 0.535 298 C N 0.571 119.826 119.300 -0.075 0.000 2.440 298 C HA -0.128 4.332 4.460 0.000 0.000 0.278 298 C C 2.576 177.473 174.990 -0.155 0.000 1.295 298 C CA 1.046 59.984 59.018 -0.134 0.000 1.738 298 C CB -1.091 26.607 27.740 -0.070 0.000 1.987 298 C HN 0.275 nan 8.230 nan 0.000 0.492 299 K N 0.265 120.596 120.400 -0.116 0.000 2.113 299 K HA -0.212 4.108 4.320 0.000 0.000 0.208 299 K C 1.807 178.320 176.600 -0.146 0.000 1.047 299 K CA 1.256 57.484 56.287 -0.098 0.000 0.928 299 K CB -0.316 32.145 32.500 -0.066 0.000 0.716 299 K HN 0.358 nan 8.250 nan 0.000 0.446 300 L N 0.418 121.482 121.223 -0.265 0.000 2.044 300 L HA -0.142 4.198 4.340 0.000 0.000 0.205 300 L C 1.973 178.648 176.870 -0.324 0.000 1.075 300 L CA 1.318 55.945 54.840 -0.354 0.000 0.747 300 L CB -0.267 41.420 42.059 -0.620 0.000 0.903 300 L HN -0.108 nan 8.230 nan 0.000 0.435 301 V N -0.339 119.339 119.914 -0.393 0.000 2.282 301 V HA -0.317 3.803 4.120 0.000 0.000 0.249 301 V C 2.498 178.557 176.094 -0.060 0.000 1.057 301 V CA 1.828 63.998 62.300 -0.217 0.000 1.032 301 V CB -0.961 30.758 31.823 -0.172 0.000 0.645 301 V HN 0.478 nan 8.190 nan 0.000 0.447 302 L N 0.431 121.611 121.223 -0.071 0.000 1.990 302 L HA -0.217 4.123 4.340 0.000 0.000 0.213 302 L C 2.467 179.390 176.870 0.088 0.000 1.072 302 L CA 2.074 56.913 54.840 -0.002 0.000 0.755 302 L CB -1.048 40.992 42.059 -0.033 0.000 0.889 302 L HN 0.396 nan 8.230 nan 0.000 0.432 303 E N -0.629 119.593 120.200 0.036 0.000 2.085 303 E HA -0.264 4.086 4.350 0.000 0.000 0.194 303 E C 2.282 178.959 176.600 0.128 0.000 0.994 303 E CA 1.781 58.230 56.400 0.082 0.000 0.801 303 E CB -0.244 29.460 29.700 0.008 0.000 0.743 303 E HN 0.572 nan 8.360 nan 0.000 0.453 304 I N 0.082 120.698 120.570 0.076 0.000 2.179 304 I HA -0.302 3.868 4.170 0.000 0.000 0.242 304 I C 2.327 178.560 176.117 0.193 0.000 1.088 304 I CA 1.142 62.511 61.300 0.115 0.000 1.357 304 I CB -0.285 37.744 38.000 0.048 0.000 1.051 304 I HN 0.134 nan 8.210 nan 0.000 0.409 305 Y N 2.025 122.361 120.300 0.059 0.000 2.030 305 Y HA -0.384 4.166 4.550 0.000 0.000 0.274 305 Y C 2.353 178.304 175.900 0.084 0.000 1.153 305 Y CA 2.185 60.324 58.100 0.066 0.000 1.115 305 Y CB -0.364 38.123 38.460 0.046 0.000 0.969 305 Y HN 0.230 nan 8.280 nan 0.000 0.488 306 D N -0.950 119.620 120.400 0.284 0.000 2.104 306 D HA -0.265 4.375 4.640 0.000 0.000 0.194 306 D C 1.991 178.348 176.300 0.095 0.000 0.994 306 D CA 1.825 55.947 54.000 0.203 0.000 0.830 306 D CB -1.147 39.809 40.800 0.259 0.000 0.959 306 D HN 0.460 nan 8.370 nan 0.000 0.452 307 Y N 1.825 122.097 120.300 -0.046 0.000 2.069 307 Y HA -0.282 4.268 4.550 0.000 0.000 0.278 307 Y C 2.457 178.208 175.900 -0.249 0.000 1.175 307 Y CA 1.941 59.883 58.100 -0.264 0.000 1.134 307 Y CB -0.279 38.108 38.460 -0.122 0.000 0.965 307 Y HN -0.152 nan 8.280 nan 0.000 0.498 308 R N -0.097 120.299 120.500 -0.173 0.000 2.115 308 R HA -0.122 4.218 4.340 0.000 0.000 0.230 308 R C 2.324 178.561 176.300 -0.106 0.000 1.111 308 R CA 1.559 57.533 56.100 -0.211 0.000 0.976 308 R CB -0.390 29.886 30.300 -0.041 0.000 0.870 308 R HN 0.481 nan 8.270 nan 0.000 0.445 309 I N 0.461 120.973 120.570 -0.097 0.000 2.127 309 I HA -0.289 3.881 4.170 0.000 0.000 0.241 309 I C 2.551 178.648 176.117 -0.034 0.000 1.075 309 I CA 1.461 62.744 61.300 -0.029 0.000 1.334 309 I CB -0.417 37.590 38.000 0.011 0.000 1.040 309 I HN 0.215 nan 8.210 nan 0.000 0.405 310 A N 0.619 123.364 122.820 -0.125 0.000 1.948 310 A HA -0.265 4.055 4.320 0.000 0.000 0.220 310 A C 2.306 179.761 177.584 -0.215 0.000 1.177 310 A CA 1.909 53.851 52.037 -0.157 0.000 0.636 310 A CB -0.519 18.251 19.000 -0.384 0.000 0.815 310 A HN 0.361 nan 8.150 nan 0.000 0.449 311 K N -1.962 118.209 120.400 -0.383 0.000 2.097 311 K HA -0.099 4.221 4.320 0.000 0.000 0.205 311 K C 1.842 178.220 176.600 -0.369 0.000 1.050 311 K CA 1.481 57.518 56.287 -0.417 0.000 0.938 311 K CB -0.304 31.836 32.500 -0.601 0.000 0.718 311 K HN 0.591 nan 8.250 nan 0.000 0.442 312 Y N 1.181 121.280 120.300 -0.334 0.000 2.181 312 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 312 Y C 2.017 177.678 175.900 -0.398 0.000 1.146 312 Y CA 1.227 59.051 58.100 -0.460 0.000 1.164 312 Y CB -0.192 38.010 38.460 -0.431 0.000 0.982 312 Y HN -0.033 nan 8.280 nan 0.000 0.515 313 I N -0.744 119.801 120.570 -0.042 0.000 2.151 313 I HA -0.341 3.829 4.170 0.000 0.000 0.243 313 I C 2.684 178.806 176.117 0.008 0.000 1.080 313 I CA 1.654 62.959 61.300 0.008 0.000 1.339 313 I CB -1.057 36.959 38.000 0.026 0.000 1.039 313 I HN 0.281 nan 8.210 nan 0.000 0.409 314 G N 0.382 109.177 108.800 -0.007 0.000 2.446 314 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 314 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 314 G C 1.862 176.758 174.900 -0.007 0.000 1.168 314 G CA 0.931 46.060 45.100 0.048 0.000 0.771 314 G HN 0.516 nan 8.290 nan 0.000 0.551 315 A N -0.056 122.682 122.820 -0.137 0.000 1.877 315 A HA -0.001 4.319 4.320 0.000 0.000 0.216 315 A C 2.298 179.914 177.584 0.052 0.000 1.186 315 A CA 1.647 53.595 52.037 -0.147 0.000 0.620 315 A CB -0.579 18.182 19.000 -0.399 0.000 0.822 315 A HN 0.372 nan 8.150 nan 0.000 0.443 316 Y N -0.405 119.889 120.300 -0.010 0.000 2.337 316 Y HA 0.105 4.655 4.550 0.000 0.000 0.293 316 Y C 2.930 178.813 175.900 -0.029 0.000 1.123 316 Y CA -0.095 58.000 58.100 -0.009 0.000 1.201 316 Y CB -1.227 37.243 38.460 0.017 0.000 1.011 316 Y HN 0.340 nan 8.280 nan 0.000 0.545 317 A N 0.436 123.338 122.820 0.136 0.000 1.892 317 A HA -0.227 4.093 4.320 0.000 0.000 0.218 317 A C 2.558 180.166 177.584 0.040 0.000 1.188 317 A CA 2.416 54.486 52.037 0.055 0.000 0.631 317 A CB -1.183 17.836 19.000 0.033 0.000 0.822 317 A HN 0.373 nan 8.150 nan 0.000 0.447 318 A N -0.396 122.457 122.820 0.055 0.000 1.902 318 A HA 0.167 4.487 4.320 0.000 0.000 0.217 318 A C 2.516 180.115 177.584 0.025 0.000 1.181 318 A CA 2.130 54.190 52.037 0.037 0.000 0.623 318 A CB -1.034 17.985 19.000 0.033 0.000 0.818 318 A HN 1.156 nan 8.150 nan 0.000 0.443 319 A N -0.767 122.082 122.820 0.049 0.000 1.933 319 A HA -0.094 4.226 4.320 0.000 0.000 0.218 319 A C 2.113 179.674 177.584 -0.038 0.000 1.175 319 A CA 1.888 53.934 52.037 0.015 0.000 0.628 319 A CB -0.446 18.581 19.000 0.044 0.000 0.814 319 A HN 0.522 nan 8.150 nan 0.000 0.444 320 M N -1.668 117.903 119.600 -0.048 0.000 2.495 320 M HA 0.128 4.608 4.480 0.000 0.000 0.237 320 M C 0.664 176.915 176.300 -0.083 0.000 1.131 320 M CA 0.300 55.538 55.300 -0.104 0.000 1.032 320 M CB 0.201 32.714 32.600 -0.145 0.000 1.513 320 M HN 0.460 nan 8.290 nan 0.000 0.488 321 N N 1.515 120.192 118.700 -0.039 0.000 2.735 321 N HA -0.120 4.621 4.740 0.000 0.000 0.248 321 N C -0.562 174.933 175.510 -0.024 0.000 1.083 321 N CA 1.131 54.169 53.050 -0.020 0.000 0.703 321 N CB -0.923 37.557 38.487 -0.013 0.000 1.005 321 N HN 0.663 nan 8.380 nan 0.000 0.550 322 G N -2.472 106.308 108.800 -0.034 0.000 2.358 322 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 322 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 322 G C -1.566 173.306 174.900 -0.047 0.000 1.537 322 G CA -0.284 44.794 45.100 -0.036 0.000 0.928 322 G HN 0.766 nan 8.290 nan 0.000 0.656 323 V N 0.631 120.518 119.914 -0.045 0.000 2.588 323 V HA 0.572 4.692 4.120 0.000 0.000 0.304 323 V C -0.258 175.814 176.094 -0.037 0.000 1.042 323 V CA -0.709 61.565 62.300 -0.044 0.000 0.877 323 V CB 1.984 33.779 31.823 -0.047 0.000 0.996 323 V HN 0.769 nan 8.190 nan 0.000 0.425 324 D N 2.069 122.452 120.400 -0.027 0.000 2.379 324 D HA 0.433 5.073 4.640 0.000 0.000 0.218 324 D C 0.551 176.842 176.300 -0.014 0.000 1.006 324 D CA 1.117 55.110 54.000 -0.012 0.000 0.893 324 D CB 1.540 42.345 40.800 0.007 0.000 1.019 324 D HN 0.729 nan 8.370 nan 0.000 0.503 325 A N 0.257 123.065 122.820 -0.021 0.000 2.594 325 A HA 0.666 4.986 4.320 0.000 0.000 0.295 325 A C -1.550 176.007 177.584 -0.045 0.000 1.071 325 A CA -0.553 51.469 52.037 -0.024 0.000 0.685 325 A CB 1.319 20.310 19.000 -0.015 0.000 1.285 325 A HN 0.003 nan 8.150 nan 0.000 0.405 326 I N 1.137 121.665 120.570 -0.069 0.000 2.498 326 I HA 0.526 4.696 4.170 0.000 0.000 0.290 326 I C -0.929 175.067 176.117 -0.202 0.000 1.032 326 I CA -0.991 60.217 61.300 -0.153 0.000 1.073 326 I CB 2.192 40.071 38.000 -0.201 0.000 1.251 326 I HN 0.339 nan 8.210 nan 0.000 0.426 327 V N 6.003 125.777 119.914 -0.234 0.000 2.448 327 V HA 0.438 4.558 4.120 0.000 0.000 0.295 327 V C -0.607 175.327 176.094 -0.265 0.000 1.025 327 V CA -0.608 61.593 62.300 -0.165 0.000 0.859 327 V CB 1.453 33.246 31.823 -0.049 0.000 0.988 327 V HN 0.351 nan 8.190 nan 0.000 0.431 328 F N 2.546 122.521 119.950 0.043 0.000 2.404 328 F HA 0.762 5.289 4.527 0.000 0.000 0.339 328 F C 0.623 176.429 175.800 0.009 0.000 1.105 328 F CA -0.002 58.018 58.000 0.033 0.000 1.087 328 F CB 2.044 41.063 39.000 0.031 0.000 1.143 328 F HN 0.540 nan 8.300 nan 0.000 0.491 329 T N 1.306 115.959 114.554 0.165 0.000 2.711 329 T HA 0.719 5.069 4.350 0.000 0.000 0.302 329 T C -1.032 173.594 174.700 -0.123 0.000 1.373 329 T CA 0.213 62.337 62.100 0.039 0.000 1.000 329 T CB 1.052 69.946 68.868 0.043 0.000 1.483 329 T HN 1.548 nan 8.240 nan 0.000 0.499 330 A N -0.499 122.206 122.820 -0.191 0.000 3.682 330 A HA 0.206 4.527 4.320 0.000 0.000 0.628 330 A C 1.409 178.889 177.584 -0.174 0.000 0.718 330 A CA 0.819 52.646 52.037 -0.350 0.000 0.282 330 A CB -1.918 16.478 19.000 -1.006 0.000 3.621 330 A HN 2.229 nan 8.150 nan 0.000 0.523 331 G N -1.238 107.474 108.800 -0.146 0.000 2.740 331 G HA2 -0.160 3.801 3.960 0.000 0.000 0.224 331 G HA3 -0.160 3.801 3.960 0.000 0.000 0.224 331 G C 1.506 176.379 174.900 -0.045 0.000 1.156 331 G CA 2.854 47.913 45.100 -0.069 0.000 0.766 331 G HN 1.807 nan 8.290 nan 0.000 0.623 332 V N 0.844 120.739 119.914 -0.032 0.000 2.500 332 V HA 0.137 4.257 4.120 0.000 0.000 0.243 332 V C 3.103 179.195 176.094 -0.003 0.000 1.039 332 V CA 1.531 63.830 62.300 -0.002 0.000 1.053 332 V CB -0.750 31.114 31.823 0.068 0.000 0.695 332 V HN 0.480 nan 8.190 nan 0.000 0.463 333 G N -0.047 108.766 108.800 0.021 0.000 2.462 333 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 333 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 333 G C 1.388 176.308 174.900 0.035 0.000 1.121 333 G CA 0.947 46.089 45.100 0.070 0.000 0.758 333 G HN 0.601 nan 8.290 nan 0.000 0.559 334 E N -0.121 120.084 120.200 0.007 0.000 2.318 334 E HA 0.053 4.403 4.350 0.000 0.000 0.193 334 E C 1.223 177.815 176.600 -0.013 0.000 0.998 334 E CA 0.259 56.663 56.400 0.008 0.000 0.859 334 E CB 0.219 29.919 29.700 0.001 0.000 0.812 334 E HN 0.322 nan 8.360 nan 0.000 0.492 335 N N -0.247 118.436 118.700 -0.029 0.000 2.143 335 N HA 0.018 4.758 4.740 0.000 0.000 0.222 335 N C -0.420 175.064 175.510 -0.044 0.000 1.264 335 N CA 0.157 53.188 53.050 -0.032 0.000 0.897 335 N CB 1.604 40.075 38.487 -0.028 0.000 1.092 335 N HN -0.152 nan 8.380 nan 0.000 0.516 336 S N 1.928 117.590 115.700 -0.063 0.000 2.516 336 S HA 0.395 4.866 4.470 0.000 0.000 0.268 336 S C -2.026 172.512 174.600 -0.104 0.000 1.251 336 S CA -1.541 56.615 58.200 -0.072 0.000 1.153 336 S CB 1.162 64.322 63.200 -0.065 0.000 1.009 336 S HN -0.136 nan 8.310 nan 0.000 0.479 337 P HA 0.006 nan 4.420 nan 0.000 0.218 337 P C 1.216 178.466 177.300 -0.084 0.000 1.149 337 P CA 0.744 63.792 63.100 -0.086 0.000 0.817 337 P CB 0.111 31.781 31.700 -0.050 0.000 0.785 338 I N -1.236 119.297 120.570 -0.062 0.000 2.202 338 I HA -0.222 3.948 4.170 0.000 0.000 0.242 338 I C 2.102 178.195 176.117 -0.040 0.000 1.091 338 I CA 1.605 62.880 61.300 -0.041 0.000 1.368 338 I CB -1.118 36.865 38.000 -0.028 0.000 1.058 338 I HN -0.027 nan 8.210 nan 0.000 0.410 339 T N 0.431 114.952 114.554 -0.055 0.000 2.746 339 T HA -0.134 4.216 4.350 0.000 0.000 0.267 339 T C 2.039 176.665 174.700 -0.123 0.000 1.039 339 T CA 1.204 63.287 62.100 -0.029 0.000 1.142 339 T CB -0.177 68.694 68.868 0.006 0.000 0.866 339 T HN 0.271 nan 8.240 nan 0.000 0.444 340 R N 0.741 121.057 120.500 -0.307 0.000 2.081 340 R HA -0.048 4.292 4.340 0.000 0.000 0.235 340 R C 2.575 178.764 176.300 -0.185 0.000 1.131 340 R CA 1.052 56.811 56.100 -0.568 0.000 0.960 340 R CB -0.181 29.722 30.300 -0.662 0.000 0.856 340 R HN 0.368 nan 8.270 nan 0.000 0.436 341 E N 1.161 121.309 120.200 -0.086 0.000 2.047 341 E HA -0.201 4.149 4.350 0.000 0.000 0.191 341 E C 1.387 178.016 176.600 0.048 0.000 0.987 341 E CA 1.454 57.852 56.400 -0.004 0.000 0.799 341 E CB -0.047 29.646 29.700 -0.011 0.000 0.752 341 E HN 0.153 nan 8.360 nan 0.000 0.449 342 D N -0.276 120.160 120.400 0.061 0.000 2.097 342 D HA -0.130 4.510 4.640 0.000 0.000 0.195 342 D C 2.062 178.524 176.300 0.270 0.000 0.989 342 D CA 1.330 55.406 54.000 0.127 0.000 0.827 342 D CB 0.062 40.947 40.800 0.142 0.000 0.966 342 D HN 0.024 nan 8.370 nan 0.000 0.456 343 V N -0.247 119.822 119.914 0.259 0.000 2.343 343 V HA -0.269 3.851 4.120 0.000 0.000 0.247 343 V C 2.561 178.890 176.094 0.393 0.000 1.051 343 V CA 1.518 64.029 62.300 0.352 0.000 1.036 343 V CB -0.372 31.637 31.823 0.311 0.000 0.654 343 V HN 0.452 nan 8.190 nan 0.000 0.451 344 C N 0.542 120.013 119.300 0.286 0.000 2.481 344 C HA -0.041 4.419 4.460 0.000 0.000 0.275 344 C C 3.109 178.219 174.990 0.201 0.000 1.419 344 C CA 0.821 59.987 59.018 0.246 0.000 1.773 344 C CB -1.198 26.660 27.740 0.197 0.000 1.862 344 C HN 0.775 nan 8.230 nan 0.000 0.530 345 S N -0.051 115.742 115.700 0.155 0.000 2.419 345 S HA -0.167 4.303 4.470 0.000 0.000 0.233 345 S C 1.329 175.947 174.600 0.030 0.000 1.016 345 S CA 1.191 59.410 58.200 0.031 0.000 0.974 345 S CB -0.816 62.326 63.200 -0.096 0.000 0.786 345 S HN 0.694 nan 8.310 nan 0.000 0.492 346 Y N 1.198 121.591 120.300 0.154 0.000 2.578 346 Y HA 0.372 4.922 4.550 0.000 0.000 0.297 346 Y C 1.550 177.639 175.900 0.315 0.000 1.176 346 Y CA 0.278 58.492 58.100 0.191 0.000 1.315 346 Y CB -0.133 38.433 38.460 0.178 0.000 1.031 346 Y HN 0.264 nan 8.280 nan 0.000 0.524 347 L N -0.098 121.357 121.223 0.386 0.000 2.906 347 L HA 0.110 4.450 4.340 0.000 0.000 0.255 347 L C 1.749 178.679 176.870 0.099 0.000 1.166 347 L CA 0.084 55.090 54.840 0.276 0.000 0.977 347 L CB 0.050 42.202 42.059 0.156 0.000 1.313 347 L HN 0.277 nan 8.230 nan 0.000 0.549 348 E N 1.132 121.440 120.200 0.179 0.000 2.268 348 E HA -0.231 4.119 4.350 0.000 0.000 0.195 348 E C 1.943 178.594 176.600 0.085 0.000 0.995 348 E CA 1.036 57.493 56.400 0.094 0.000 0.836 348 E CB -0.397 29.358 29.700 0.092 0.000 0.763 348 E HN 0.614 nan 8.360 nan 0.000 0.491 349 F N 0.799 120.774 119.950 0.042 0.000 2.408 349 F HA 0.033 4.560 4.527 0.000 0.000 0.300 349 F C 1.695 177.514 175.800 0.032 0.000 1.090 349 F CA 0.614 58.635 58.000 0.035 0.000 1.427 349 F CB -0.154 38.869 39.000 0.038 0.000 1.070 349 F HN -0.100 nan 8.300 nan 0.000 0.549 350 L N 0.627 121.394 121.223 -0.761 0.000 2.567 350 L HA 0.352 4.692 4.340 0.000 0.000 0.225 350 L C 1.621 178.344 176.870 -0.246 0.000 1.119 350 L CA 0.600 55.076 54.840 -0.607 0.000 0.871 350 L CB -0.363 41.282 42.059 -0.690 0.000 1.036 350 L HN 0.535 nan 8.230 nan 0.000 0.459 351 G N 0.477 109.189 108.800 -0.147 0.000 2.130 351 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 351 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 351 G C -0.011 174.863 174.900 -0.043 0.000 0.999 351 G CA -0.188 44.873 45.100 -0.064 0.000 0.686 351 G HN 0.059 nan 8.290 nan 0.000 0.515 352 V N 0.876 120.765 119.914 -0.043 0.000 2.385 352 V HA 0.532 4.652 4.120 0.000 0.000 0.269 352 V C 0.478 176.588 176.094 0.027 0.000 1.043 352 V CA 0.047 62.346 62.300 -0.002 0.000 0.906 352 V CB 1.300 33.129 31.823 0.010 0.000 0.995 352 V HN 0.322 nan 8.190 nan 0.000 0.467 353 K N 4.704 125.122 120.400 0.030 0.000 2.397 353 K HA 0.611 4.931 4.320 0.000 0.000 0.253 353 K C -1.406 175.219 176.600 0.041 0.000 0.932 353 K CA -0.892 55.416 56.287 0.035 0.000 0.795 353 K CB 2.354 34.869 32.500 0.024 0.000 1.159 353 K HN 0.314 nan 8.250 nan 0.000 0.424 354 L N 1.638 122.888 121.223 0.045 0.000 2.379 354 L HA 0.243 4.584 4.340 0.000 0.000 0.269 354 L C -0.157 176.731 176.870 0.031 0.000 1.084 354 L CA -0.098 54.769 54.840 0.045 0.000 0.802 354 L CB 0.984 43.072 42.059 0.049 0.000 1.175 354 L HN 0.531 nan 8.230 nan 0.000 0.448 355 D N 1.385 121.802 120.400 0.028 0.000 2.428 355 D HA 0.158 4.798 4.640 0.000 0.000 0.221 355 D C 0.903 177.212 176.300 0.016 0.000 1.123 355 D CA -0.100 53.912 54.000 0.020 0.000 0.869 355 D CB 0.697 41.508 40.800 0.019 0.000 1.032 355 D HN 0.388 nan 8.370 nan 0.000 0.506 356 K N 1.965 122.372 120.400 0.011 0.000 2.077 356 K HA -0.283 4.037 4.320 0.000 0.000 0.213 356 K C 1.779 178.381 176.600 0.004 0.000 1.051 356 K CA 1.749 58.039 56.287 0.006 0.000 0.929 356 K CB 0.150 32.652 32.500 0.004 0.000 0.715 356 K HN 0.568 nan 8.250 nan 0.000 0.451 357 Q N 0.583 120.386 119.800 0.005 0.000 2.030 357 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 357 Q C 2.081 178.084 176.000 0.005 0.000 0.986 357 Q CA 1.519 57.325 55.803 0.004 0.000 0.843 357 Q CB -0.179 28.562 28.738 0.005 0.000 0.904 357 Q HN 0.244 nan 8.270 nan 0.000 0.420 358 K N 0.652 121.057 120.400 0.009 0.000 2.147 358 K HA -0.132 4.188 4.320 0.000 0.000 0.205 358 K C 1.851 178.458 176.600 0.011 0.000 1.049 358 K CA 1.093 57.388 56.287 0.012 0.000 0.936 358 K CB -0.169 32.342 32.500 0.018 0.000 0.722 358 K HN 0.271 nan 8.250 nan 0.000 0.446 359 N N 0.874 119.579 118.700 0.009 0.000 2.142 359 N HA -0.170 4.570 4.740 0.000 0.000 0.186 359 N C 1.353 176.857 175.510 -0.010 0.000 1.023 359 N CA 0.954 54.004 53.050 0.000 0.000 0.852 359 N CB 0.208 38.693 38.487 -0.004 0.000 0.998 359 N HN 0.223 nan 8.380 nan 0.000 0.424 360 E N 0.216 120.411 120.200 -0.008 0.000 2.216 360 E HA -0.109 4.241 4.350 0.000 0.000 0.192 360 E C 1.567 178.162 176.600 -0.008 0.000 0.988 360 E CA 0.559 56.952 56.400 -0.011 0.000 0.834 360 E CB 0.121 29.815 29.700 -0.009 0.000 0.772 360 E HN 0.441 nan 8.360 nan 0.000 0.479 361 E N 0.440 120.638 120.200 -0.003 0.000 2.072 361 E HA -0.076 4.274 4.350 0.000 0.000 0.190 361 E C 0.567 177.167 176.600 0.001 0.000 0.982 361 E CA 1.172 57.572 56.400 -0.000 0.000 0.803 361 E CB 0.160 29.862 29.700 0.003 0.000 0.755 361 E HN 0.154 nan 8.360 nan 0.000 0.453 362 T N 0.580 115.136 114.554 0.003 0.000 3.781 362 T HA 0.390 4.740 4.350 0.000 0.000 0.286 362 T C -0.003 174.697 174.700 0.001 0.000 1.277 362 T CA -0.070 62.035 62.100 0.007 0.000 1.136 362 T CB -0.270 68.609 68.868 0.018 0.000 1.202 362 T HN 0.033 nan 8.240 nan 0.000 0.884 363 I N 0.721 121.290 120.570 -0.002 0.000 3.206 363 I HA 0.497 4.667 4.170 0.000 0.000 0.313 363 I C -0.157 175.957 176.117 -0.005 0.000 1.103 363 I CA -1.460 59.835 61.300 -0.008 0.000 0.985 363 I CB 1.558 39.550 38.000 -0.012 0.000 1.240 363 I HN 0.211 nan 8.210 nan 0.000 0.464 364 R N 3.386 123.881 120.500 -0.009 0.000 3.484 364 R HA -0.217 4.123 4.340 0.000 0.000 0.260 364 R C 0.545 176.843 176.300 -0.004 0.000 1.053 364 R CA 0.945 57.040 56.100 -0.008 0.000 0.703 364 R CB -2.346 27.948 30.300 -0.009 0.000 1.089 364 R HN 1.253 nan 8.270 nan 0.000 0.459 365 G N -1.400 107.401 108.800 0.002 0.000 2.253 365 G HA2 -0.276 3.684 3.960 0.000 0.000 0.209 365 G HA3 -0.276 3.684 3.960 0.000 0.000 0.209 365 G C 0.235 175.144 174.900 0.015 0.000 0.997 365 G CA 0.168 45.273 45.100 0.008 0.000 0.640 365 G HN 0.331 nan 8.290 nan 0.000 0.496 366 K N 1.172 121.579 120.400 0.012 0.000 2.276 366 K HA 0.470 4.790 4.320 0.000 0.000 0.259 366 K C 0.370 176.984 176.600 0.023 0.000 1.001 366 K CA 0.546 56.843 56.287 0.016 0.000 0.927 366 K CB 0.549 33.056 32.500 0.011 0.000 0.969 366 K HN 0.605 nan 8.250 nan 0.000 0.490 367 E N -0.138 120.076 120.200 0.024 0.000 2.340 367 E HA 0.660 5.010 4.350 0.000 0.000 0.273 367 E C -0.595 176.019 176.600 0.023 0.000 0.891 367 E CA -1.052 55.364 56.400 0.027 0.000 0.757 367 E CB 2.076 31.793 29.700 0.028 0.000 1.231 367 E HN 0.663 nan 8.360 nan 0.000 0.439 368 G N 1.678 110.494 108.800 0.027 0.000 2.321 368 G HA2 0.268 4.228 3.960 0.000 0.000 0.296 368 G HA3 0.268 4.228 3.960 0.000 0.000 0.296 368 G C -1.358 173.561 174.900 0.033 0.000 1.287 368 G CA -0.997 44.117 45.100 0.024 0.000 0.846 368 G HN 0.527 nan 8.290 nan 0.000 0.508 369 I N 0.830 121.417 120.570 0.029 0.000 2.472 369 I HA 0.343 4.513 4.170 0.000 0.000 0.290 369 I C 0.910 177.052 176.117 0.042 0.000 1.016 369 I CA -0.443 60.878 61.300 0.035 0.000 1.348 369 I CB 1.400 39.415 38.000 0.025 0.000 1.417 369 I HN 0.489 nan 8.210 nan 0.000 0.521 370 I N 1.604 122.209 120.570 0.058 0.000 4.288 370 I HA 0.096 4.266 4.170 0.000 0.000 0.331 370 I C 0.848 176.997 176.117 0.054 0.000 1.322 370 I CA -0.117 61.218 61.300 0.057 0.000 1.149 370 I CB -0.092 37.952 38.000 0.075 0.000 1.112 370 I HN 0.520 nan 8.210 nan 0.000 0.403 371 S N 2.057 117.789 115.700 0.054 0.000 2.579 371 S HA 0.205 4.675 4.470 0.000 0.000 0.275 371 S C 0.658 175.276 174.600 0.030 0.000 1.345 371 S CA -0.350 57.876 58.200 0.044 0.000 1.031 371 S CB 0.245 63.468 63.200 0.038 0.000 0.892 371 S HN 0.403 nan 8.310 nan 0.000 0.529 372 T N -0.417 114.152 114.554 0.026 0.000 2.926 372 T HA 0.269 4.619 4.350 0.000 0.000 0.307 372 T C -1.650 173.059 174.700 0.016 0.000 1.059 372 T CA -1.412 60.700 62.100 0.019 0.000 1.122 372 T CB 0.021 68.900 68.868 0.017 0.000 0.972 372 T HN 0.392 nan 8.240 nan 0.000 0.545 373 P HA -0.260 nan 4.420 nan 0.000 0.222 373 P C 1.269 178.575 177.300 0.009 0.000 1.157 373 P CA 1.874 64.981 63.100 0.011 0.000 0.905 373 P CB -0.059 31.647 31.700 0.009 0.000 0.792 374 D N -1.717 118.688 120.400 0.009 0.000 2.347 374 D HA -0.032 4.608 4.640 0.000 0.000 0.213 374 D C 0.611 176.915 176.300 0.006 0.000 0.985 374 D CA 0.188 54.193 54.000 0.008 0.000 0.879 374 D CB -0.392 40.413 40.800 0.008 0.000 0.919 374 D HN 0.091 nan 8.370 nan 0.000 0.526 375 S N 0.479 116.184 115.700 0.008 0.000 2.544 375 S HA 0.014 4.484 4.470 0.000 0.000 0.290 375 S C 1.124 175.724 174.600 -0.001 0.000 1.276 375 S CA -0.418 57.785 58.200 0.006 0.000 1.075 375 S CB 0.810 64.017 63.200 0.013 0.000 0.849 375 S HN 0.133 nan 8.310 nan 0.000 0.494 376 R N 2.788 123.282 120.500 -0.010 0.000 2.193 376 R HA 0.118 4.458 4.340 0.000 0.000 0.213 376 R C -0.124 176.163 176.300 -0.021 0.000 1.055 376 R CA 0.595 56.685 56.100 -0.016 0.000 0.995 376 R CB 0.177 30.462 30.300 -0.024 0.000 0.893 376 R HN 0.458 nan 8.270 nan 0.000 0.459 377 V N 2.151 122.050 119.914 -0.025 0.000 2.448 377 V HA 0.198 4.319 4.120 0.000 0.000 0.295 377 V C -0.360 175.730 176.094 -0.007 0.000 1.025 377 V CA -1.024 61.261 62.300 -0.025 0.000 0.859 377 V CB 1.884 33.679 31.823 -0.046 0.000 0.988 377 V HN 0.065 nan 8.190 nan 0.000 0.431 378 K N 3.462 123.861 120.400 -0.003 0.000 2.249 378 K HA 0.611 4.931 4.320 0.000 0.000 0.280 378 K C -0.919 175.689 176.600 0.013 0.000 1.033 378 K CA -0.431 55.861 56.287 0.009 0.000 0.946 378 K CB 2.007 34.511 32.500 0.007 0.000 1.005 378 K HN 0.400 nan 8.250 nan 0.000 0.469 379 V N 4.528 124.465 119.914 0.038 0.000 2.487 379 V HA 0.386 4.506 4.120 0.000 0.000 0.298 379 V C -0.605 175.540 176.094 0.085 0.000 1.028 379 V CA -0.965 61.375 62.300 0.067 0.000 0.860 379 V CB 1.289 33.195 31.823 0.139 0.000 0.991 379 V HN 0.542 nan 8.190 nan 0.000 0.427 380 L N 4.858 126.128 121.223 0.079 0.000 2.370 380 L HA 0.692 5.032 4.340 0.000 0.000 0.266 380 L C -0.423 176.528 176.870 0.135 0.000 1.002 380 L CA -0.679 54.208 54.840 0.079 0.000 0.818 380 L CB 2.191 44.267 42.059 0.029 0.000 1.325 380 L HN 0.352 nan 8.230 nan 0.000 0.418 381 V N 2.842 122.828 119.914 0.120 0.000 2.333 381 V HA 0.443 4.564 4.120 0.000 0.000 0.274 381 V C -0.379 175.757 176.094 0.070 0.000 1.028 381 V CA -0.554 61.822 62.300 0.126 0.000 0.851 381 V CB 1.529 33.412 31.823 0.099 0.000 1.000 381 V HN 0.460 nan 8.190 nan 0.000 0.456 382 V N 8.007 127.958 119.914 0.062 0.000 2.305 382 V HA 0.318 4.438 4.120 0.000 0.000 0.275 382 V C -2.244 173.885 176.094 0.059 0.000 1.020 382 V CA -1.840 60.477 62.300 0.027 0.000 0.811 382 V CB 1.730 33.532 31.823 -0.036 0.000 1.031 382 V HN 0.694 nan 8.190 nan 0.000 0.439 383 P HA 0.008 nan 4.420 nan 0.000 0.262 383 P C 0.242 177.640 177.300 0.163 0.000 1.182 383 P CA 0.618 63.769 63.100 0.084 0.000 0.761 383 P CB 0.563 32.302 31.700 0.065 0.000 0.795 384 T N 2.818 117.460 114.554 0.146 0.000 2.899 384 T HA 0.180 4.530 4.350 0.000 0.000 0.295 384 T C 0.255 175.006 174.700 0.086 0.000 1.033 384 T CA -0.160 62.075 62.100 0.225 0.000 1.084 384 T CB -0.330 68.643 68.868 0.174 0.000 0.979 384 T HN 0.335 nan 8.240 nan 0.000 0.532 385 N N 2.643 121.271 118.700 -0.121 0.000 2.716 385 N HA 0.171 4.911 4.740 0.000 0.000 0.245 385 N C 0.601 175.817 175.510 -0.490 0.000 1.495 385 N CA -0.316 52.533 53.050 -0.336 0.000 0.759 385 N CB 0.679 38.934 38.487 -0.387 0.000 1.261 385 N HN 0.720 nan 8.380 nan 0.000 0.515 386 E N 0.039 120.093 120.200 -0.242 0.000 2.204 386 E HA -0.180 4.170 4.350 0.000 0.000 0.195 386 E C 0.527 177.012 176.600 -0.191 0.000 0.990 386 E CA 1.247 57.531 56.400 -0.193 0.000 0.821 386 E CB 0.428 30.079 29.700 -0.081 0.000 0.750 386 E HN 0.495 nan 8.360 nan 0.000 0.477 387 E N 0.710 120.806 120.200 -0.173 0.000 2.047 387 E HA -0.162 4.189 4.350 0.000 0.000 0.191 387 E C 1.904 178.408 176.600 -0.161 0.000 0.987 387 E CA 0.482 56.800 56.400 -0.137 0.000 0.799 387 E CB -0.199 29.438 29.700 -0.106 0.000 0.752 387 E HN 0.084 nan 8.360 nan 0.000 0.449 388 L N 0.276 121.370 121.223 -0.215 0.000 2.042 388 L HA -0.173 4.167 4.340 0.000 0.000 0.210 388 L C 2.180 178.931 176.870 -0.199 0.000 1.076 388 L CA 1.712 56.431 54.840 -0.202 0.000 0.749 388 L CB -0.453 41.460 42.059 -0.243 0.000 0.893 388 L HN 0.208 nan 8.230 nan 0.000 0.432 389 M N -0.452 118.972 119.600 -0.292 0.000 2.108 389 M HA -0.222 4.258 4.480 0.000 0.000 0.261 389 M C 2.088 178.325 176.300 -0.104 0.000 1.066 389 M CA 1.895 57.090 55.300 -0.175 0.000 1.107 389 M CB -0.595 31.896 32.600 -0.181 0.000 1.356 389 M HN 0.332 nan 8.290 nan 0.000 0.406 390 I N -0.354 120.146 120.570 -0.115 0.000 2.202 390 I HA -0.260 3.910 4.170 0.000 0.000 0.242 390 I C 2.386 178.455 176.117 -0.080 0.000 1.091 390 I CA 1.157 62.401 61.300 -0.094 0.000 1.368 390 I CB -0.803 37.135 38.000 -0.104 0.000 1.058 390 I HN 0.391 nan 8.210 nan 0.000 0.410 391 A N 0.820 123.591 122.820 -0.082 0.000 1.917 391 A HA -0.249 4.072 4.320 0.000 0.000 0.219 391 A C 2.391 179.948 177.584 -0.044 0.000 1.182 391 A CA 1.730 53.730 52.037 -0.063 0.000 0.633 391 A CB -0.640 18.323 19.000 -0.060 0.000 0.819 391 A HN 0.339 nan 8.150 nan 0.000 0.448 392 R N -0.780 119.695 120.500 -0.041 0.000 2.092 392 R HA -0.112 4.228 4.340 0.000 0.000 0.231 392 R C 1.583 177.877 176.300 -0.011 0.000 1.119 392 R CA 1.490 57.579 56.100 -0.018 0.000 0.970 392 R CB -0.358 29.939 30.300 -0.005 0.000 0.864 392 R HN 0.477 nan 8.270 nan 0.000 0.440 393 D N -0.576 119.813 120.400 -0.018 0.000 2.144 393 D HA -0.081 4.559 4.640 0.000 0.000 0.200 393 D C 1.740 178.033 176.300 -0.011 0.000 0.978 393 D CA 1.319 55.313 54.000 -0.009 0.000 0.833 393 D CB -0.186 40.606 40.800 -0.014 0.000 0.961 393 D HN 0.110 nan 8.370 nan 0.000 0.470 394 T N 0.483 115.022 114.554 -0.025 0.000 2.708 394 T HA -0.194 4.156 4.350 0.000 0.000 0.266 394 T C 1.818 176.511 174.700 -0.012 0.000 1.037 394 T CA 1.570 63.655 62.100 -0.024 0.000 1.146 394 T CB -0.178 68.666 68.868 -0.040 0.000 0.865 394 T HN 0.159 nan 8.240 nan 0.000 0.435 395 K N 1.235 121.627 120.400 -0.013 0.000 2.020 395 K HA -0.190 4.130 4.320 0.000 0.000 0.212 395 K C 2.256 178.858 176.600 0.002 0.000 1.050 395 K CA 1.735 58.019 56.287 -0.006 0.000 0.929 395 K CB -0.108 32.389 32.500 -0.006 0.000 0.714 395 K HN 0.397 nan 8.250 nan 0.000 0.443 396 E N 0.352 120.556 120.200 0.005 0.000 2.038 396 E HA -0.207 4.144 4.350 0.000 0.000 0.195 396 E C 2.178 178.787 176.600 0.015 0.000 1.000 396 E CA 1.781 58.188 56.400 0.012 0.000 0.803 396 E CB -0.216 29.494 29.700 0.017 0.000 0.750 396 E HN 0.392 nan 8.360 nan 0.000 0.448 397 I N 0.743 121.323 120.570 0.016 0.000 2.163 397 I HA -0.266 3.904 4.170 0.000 0.000 0.243 397 I C 2.497 178.624 176.117 0.017 0.000 1.085 397 I CA 0.848 62.160 61.300 0.021 0.000 1.347 397 I CB -0.329 37.685 38.000 0.023 0.000 1.044 397 I HN -0.018 nan 8.210 nan 0.000 0.408 398 V N 0.526 120.446 119.914 0.010 0.000 2.332 398 V HA -0.242 3.878 4.120 0.000 0.000 0.248 398 V C 0.847 176.946 176.094 0.009 0.000 1.055 398 V CA 1.399 63.704 62.300 0.008 0.000 1.038 398 V CB -0.716 31.109 31.823 0.003 0.000 0.651 398 V HN 0.416 nan 8.190 nan 0.000 0.450 399 E N 1.038 121.243 120.200 0.009 0.000 2.037 399 E HA 0.284 4.635 4.350 0.000 0.000 0.253 399 E C 0.015 176.623 176.600 0.012 0.000 1.265 399 E CA 0.347 56.753 56.400 0.009 0.000 0.972 399 E CB 0.035 29.741 29.700 0.009 0.000 1.054 399 E HN 0.389 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.407 120.400 0.012 0.000 2.780 400 K HA 0.000 4.320 4.320 0.000 0.000 0.191 400 K CA 0.000 56.295 56.287 0.014 0.000 0.838 400 K CB 0.000 32.511 32.500 0.018 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543