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 2uvd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 1.278 122.480 121.223 -0.035 0.000 4.191 2 L HA -0.288 4.056 4.340 0.006 0.000 0.469 2 L C -0.022 176.814 176.870 -0.057 0.000 1.062 2 L CA 1.257 56.067 54.840 -0.049 0.000 0.969 2 L CB -2.217 39.815 42.059 -0.046 0.000 1.839 2 L HN 0.362 nan 8.230 nan 0.000 1.079 3 K N 0.799 121.170 120.400 -0.048 0.000 2.447 3 K HA 0.298 4.622 4.320 0.006 0.000 0.281 3 K C 1.508 178.074 176.600 -0.056 0.000 1.031 3 K CA 0.910 57.168 56.287 -0.048 0.000 1.019 3 K CB 0.068 32.547 32.500 -0.035 0.000 0.918 3 K HN 0.436 nan 8.250 nan 0.000 0.476 4 G N 2.787 111.550 108.800 -0.062 0.000 2.189 4 G HA2 -0.258 3.706 3.960 0.006 0.000 0.267 4 G HA3 -0.258 3.706 3.960 0.006 0.000 0.267 4 G C 0.159 175.010 174.900 -0.081 0.000 0.975 4 G CA 0.305 45.367 45.100 -0.063 0.000 0.644 4 G HN 0.469 nan 8.290 nan 0.000 0.537 5 K N 0.213 120.556 120.400 -0.095 0.000 2.202 5 K HA 0.587 4.911 4.320 0.006 0.000 0.264 5 K C 0.385 176.907 176.600 -0.130 0.000 1.010 5 K CA -0.090 56.134 56.287 -0.105 0.000 0.940 5 K CB 2.066 34.507 32.500 -0.098 0.000 0.983 5 K HN 0.830 nan 8.250 nan 0.000 0.475 6 V N -0.875 118.971 119.914 -0.114 0.000 2.540 6 V HA 0.758 4.882 4.120 0.006 0.000 0.302 6 V C -0.932 175.111 176.094 -0.085 0.000 1.035 6 V CA -0.661 61.551 62.300 -0.146 0.000 0.873 6 V CB 1.482 33.225 31.823 -0.134 0.000 0.992 6 V HN 0.771 nan 8.190 nan 0.000 0.428 7 A N 6.223 128.990 122.820 -0.088 0.000 2.318 7 A HA 0.835 5.159 4.320 0.006 0.000 0.324 7 A C -0.988 176.591 177.584 -0.008 0.000 1.170 7 A CA -0.666 51.347 52.037 -0.040 0.000 0.810 7 A CB 1.439 20.417 19.000 -0.037 0.000 1.198 7 A HN 1.489 nan 8.150 nan 0.000 0.484 8 L N 3.907 125.132 121.223 0.003 0.000 2.276 8 L HA 0.623 4.967 4.340 0.006 0.000 0.286 8 L C -1.003 175.878 176.870 0.018 0.000 1.024 8 L CA -0.161 54.690 54.840 0.018 0.000 0.826 8 L CB 1.288 43.350 42.059 0.004 0.000 1.211 8 L HN 0.364 nan 8.230 nan 0.000 0.422 9 V N 4.021 123.952 119.914 0.029 0.000 2.357 9 V HA 0.455 4.579 4.120 0.006 0.000 0.284 9 V C 0.439 176.557 176.094 0.039 0.000 1.018 9 V CA -0.421 61.898 62.300 0.032 0.000 0.841 9 V CB 1.423 33.267 31.823 0.035 0.000 0.991 9 V HN 0.859 nan 8.190 nan 0.000 0.437 10 T N 1.013 115.586 114.554 0.031 0.000 2.897 10 T HA 0.536 4.890 4.350 0.006 0.000 0.294 10 T C 0.955 175.681 174.700 0.043 0.000 1.004 10 T CA 0.351 62.469 62.100 0.031 0.000 1.106 10 T CB 1.324 70.202 68.868 0.016 0.000 0.949 10 T HN 1.920 nan 8.240 nan 0.000 0.520 11 G N 1.391 110.222 108.800 0.053 0.000 2.350 11 G HA2 0.014 3.978 3.960 0.006 0.000 0.298 11 G HA3 0.014 3.978 3.960 0.006 0.000 0.298 11 G C 0.603 175.542 174.900 0.066 0.000 1.037 11 G CA -0.045 45.093 45.100 0.064 0.000 1.074 11 G HN 1.568 nan 8.290 nan 0.000 0.511 12 A N -0.257 122.610 122.820 0.078 0.000 2.348 12 A HA 0.558 4.882 4.320 0.006 0.000 0.224 12 A C 2.214 179.832 177.584 0.056 0.000 1.227 12 A CA 1.390 53.465 52.037 0.064 0.000 0.885 12 A CB -0.087 18.952 19.000 0.066 0.000 0.933 12 A HN 1.577 nan 8.150 nan 0.000 0.506 13 S N 0.223 115.960 115.700 0.063 0.000 2.496 13 S HA 0.147 4.621 4.470 0.006 0.000 0.224 13 S C 0.808 175.415 174.600 0.013 0.000 0.996 13 S CA 0.280 58.498 58.200 0.030 0.000 0.927 13 S CB -0.204 63.012 63.200 0.026 0.000 0.774 13 S HN 0.800 nan 8.310 nan 0.000 0.524 14 R N -1.949 118.564 120.500 0.023 0.000 2.741 14 R HA 0.610 4.953 4.340 0.006 0.000 0.274 14 R C 0.682 176.994 176.300 0.021 0.000 1.029 14 R CA -0.590 55.519 56.100 0.015 0.000 0.880 14 R CB -0.274 30.030 30.300 0.008 0.000 1.264 14 R HN 0.363 nan 8.270 nan 0.000 0.465 15 G N 1.032 109.841 108.800 0.015 0.000 2.622 15 G HA2 -0.379 3.585 3.960 0.006 0.000 0.307 15 G HA3 -0.379 3.585 3.960 0.006 0.000 0.307 15 G C 0.796 175.712 174.900 0.027 0.000 1.226 15 G CA 0.616 45.727 45.100 0.019 0.000 0.997 15 G HN 0.621 nan 8.290 nan 0.000 0.551 16 I N 1.736 122.327 120.570 0.035 0.000 2.179 16 I HA -0.053 4.120 4.170 0.006 0.000 0.242 16 I C 3.135 179.277 176.117 0.041 0.000 1.088 16 I CA 1.985 63.310 61.300 0.042 0.000 1.357 16 I CB -0.724 37.308 38.000 0.053 0.000 1.051 16 I HN 0.627 nan 8.210 nan 0.000 0.409 17 G N 0.437 109.263 108.800 0.042 0.000 2.422 17 G HA2 -0.282 3.682 3.960 0.006 0.000 0.218 17 G HA3 -0.282 3.682 3.960 0.006 0.000 0.218 17 G C 1.769 176.691 174.900 0.037 0.000 1.146 17 G CA 0.749 45.875 45.100 0.043 0.000 0.769 17 G HN 0.304 nan 8.290 nan 0.000 0.547 18 R N 0.541 121.060 120.500 0.032 0.000 2.066 18 R HA 0.088 4.432 4.340 0.006 0.000 0.232 18 R C 2.836 179.149 176.300 0.022 0.000 1.131 18 R CA 1.465 57.580 56.100 0.025 0.000 0.955 18 R CB -0.460 29.851 30.300 0.018 0.000 0.851 18 R HN 0.239 nan 8.270 nan 0.000 0.432 19 A N 1.282 124.116 122.820 0.023 0.000 1.940 19 A HA -0.142 4.182 4.320 0.006 0.000 0.219 19 A C 2.180 179.778 177.584 0.023 0.000 1.176 19 A CA 1.470 53.520 52.037 0.021 0.000 0.631 19 A CB -0.523 18.491 19.000 0.024 0.000 0.814 19 A HN 0.396 nan 8.150 nan 0.000 0.446 20 I N -0.372 120.215 120.570 0.029 0.000 2.179 20 I HA -0.300 3.874 4.170 0.006 0.000 0.242 20 I C 3.021 179.152 176.117 0.023 0.000 1.088 20 I CA 1.120 62.438 61.300 0.031 0.000 1.357 20 I CB -0.414 37.610 38.000 0.040 0.000 1.051 20 I HN 0.371 nan 8.210 nan 0.000 0.409 21 A N 1.034 123.868 122.820 0.023 0.000 1.883 21 A HA -0.201 4.123 4.320 0.006 0.000 0.217 21 A C 2.299 179.887 177.584 0.007 0.000 1.186 21 A CA 1.660 53.707 52.037 0.016 0.000 0.624 21 A CB -0.899 18.116 19.000 0.024 0.000 0.822 21 A HN 0.395 nan 8.150 nan 0.000 0.444 22 I N -0.668 119.907 120.570 0.009 0.000 2.226 22 I HA -0.233 3.941 4.170 0.006 0.000 0.245 22 I C 2.238 178.355 176.117 0.000 0.000 1.100 22 I CA 1.879 63.181 61.300 0.003 0.000 1.374 22 I CB -0.349 37.655 38.000 0.006 0.000 1.057 22 I HN 0.356 nan 8.210 nan 0.000 0.413 23 D N 0.458 120.861 120.400 0.005 0.000 2.123 23 D HA -0.142 4.502 4.640 0.006 0.000 0.200 23 D C 2.060 178.360 176.300 -0.000 0.000 0.976 23 D CA 0.925 54.928 54.000 0.005 0.000 0.831 23 D CB 0.160 40.968 40.800 0.012 0.000 0.974 23 D HN -0.026 nan 8.370 nan 0.000 0.469 24 L N 0.732 121.954 121.223 -0.001 0.000 2.013 24 L HA -0.099 4.244 4.340 0.006 0.000 0.212 24 L C 2.403 179.255 176.870 -0.030 0.000 1.073 24 L CA 1.843 56.675 54.840 -0.013 0.000 0.753 24 L CB -1.300 40.751 42.059 -0.013 0.000 0.890 24 L HN 0.079 nan 8.230 nan 0.000 0.432 25 A N -1.313 121.488 122.820 -0.031 0.000 1.933 25 A HA -0.239 4.084 4.320 0.006 0.000 0.218 25 A C 2.425 179.990 177.584 -0.032 0.000 1.175 25 A CA 1.679 53.691 52.037 -0.042 0.000 0.628 25 A CB -0.476 18.504 19.000 -0.033 0.000 0.814 25 A HN 0.351 nan 8.150 nan 0.000 0.444 26 K N -0.772 119.616 120.400 -0.020 0.000 2.103 26 K HA -0.158 4.166 4.320 0.006 0.000 0.207 26 K C 1.578 178.168 176.600 -0.017 0.000 1.048 26 K CA 1.392 57.670 56.287 -0.015 0.000 0.930 26 K CB -0.058 32.437 32.500 -0.008 0.000 0.716 26 K HN 0.413 nan 8.250 nan 0.000 0.444 27 Q N -1.110 118.679 119.800 -0.019 0.000 2.444 27 Q HA 0.042 4.386 4.340 0.006 0.000 0.206 27 Q C 1.062 177.044 176.000 -0.031 0.000 0.948 27 Q CA 0.911 56.702 55.803 -0.020 0.000 0.946 27 Q CB 1.004 29.733 28.738 -0.015 0.000 1.027 27 Q HN 0.587 nan 8.270 nan 0.000 0.513 28 G N -0.302 108.473 108.800 -0.040 0.000 2.184 28 G HA2 -0.190 3.774 3.960 0.006 0.000 0.206 28 G HA3 -0.190 3.774 3.960 0.006 0.000 0.206 28 G C 0.303 175.156 174.900 -0.079 0.000 0.995 28 G CA -0.120 44.949 45.100 -0.052 0.000 0.651 28 G HN 0.561 nan 8.290 nan 0.000 0.511 29 A N 0.182 122.951 122.820 -0.086 0.000 2.425 29 A HA 0.615 4.939 4.320 0.006 0.000 0.249 29 A C 0.373 177.847 177.584 -0.183 0.000 1.084 29 A CA -0.063 51.899 52.037 -0.124 0.000 0.781 29 A CB 0.257 19.197 19.000 -0.100 0.000 1.019 29 A HN 0.306 nan 8.150 nan 0.000 0.490 30 N N 0.289 118.806 118.700 -0.305 0.000 2.514 30 N HA 0.473 5.217 4.740 0.006 0.000 0.277 30 N C -0.842 174.391 175.510 -0.462 0.000 1.126 30 N CA -0.082 52.643 53.050 -0.541 0.000 0.978 30 N CB 1.467 39.304 38.487 -1.084 0.000 1.106 30 N HN 0.315 nan 8.380 nan 0.000 0.461 31 V N 1.755 121.482 119.914 -0.312 0.000 2.588 31 V HA 0.341 4.465 4.120 0.006 0.000 0.304 31 V C -0.121 176.036 176.094 0.104 0.000 1.042 31 V CA -0.910 61.342 62.300 -0.079 0.000 0.877 31 V CB 2.153 33.957 31.823 -0.031 0.000 0.996 31 V HN 0.270 nan 8.190 nan 0.000 0.425 32 V N 5.190 125.187 119.914 0.137 0.000 2.348 32 V HA 0.264 4.388 4.120 0.006 0.000 0.270 32 V C 0.087 176.245 176.094 0.108 0.000 1.037 32 V CA -0.443 61.960 62.300 0.172 0.000 0.872 32 V CB 1.590 33.505 31.823 0.152 0.000 1.002 32 V HN 0.638 nan 8.190 nan 0.000 0.464 33 V N 6.408 126.395 119.914 0.121 0.000 2.322 33 V HA 0.180 4.304 4.120 0.006 0.000 0.258 33 V C 0.715 176.910 176.094 0.169 0.000 1.074 33 V CA -0.310 62.061 62.300 0.118 0.000 0.909 33 V CB 0.376 32.261 31.823 0.103 0.000 1.090 33 V HN 0.917 nan 8.190 nan 0.000 0.486 34 N N 4.968 123.744 118.700 0.126 0.000 2.529 34 N HA 0.327 5.071 4.740 0.006 0.000 0.278 34 N C -1.004 174.615 175.510 0.182 0.000 1.146 34 N CA -0.181 52.931 53.050 0.103 0.000 0.980 34 N CB 1.440 39.942 38.487 0.025 0.000 1.124 34 N HN 0.646 nan 8.380 nan 0.000 0.458 35 Y N -0.518 119.789 120.300 0.011 0.000 2.588 35 Y HA 0.680 5.233 4.550 0.006 0.000 0.343 35 Y C -0.172 175.733 175.900 0.008 0.000 1.065 35 Y CA -0.955 57.151 58.100 0.010 0.000 1.038 35 Y CB 0.972 39.438 38.460 0.009 0.000 1.297 35 Y HN 0.371 nan 8.280 nan 0.000 0.467 36 A N 1.048 123.908 122.820 0.067 0.000 1.920 36 A HA 0.484 4.808 4.320 0.006 0.000 0.209 36 A C 1.465 179.085 177.584 0.061 0.000 1.229 36 A CA 0.899 52.927 52.037 -0.014 0.000 0.671 36 A CB -0.665 18.348 19.000 0.021 0.000 0.886 36 A HN 1.389 nan 8.150 nan 0.000 0.461 37 G N -1.266 107.659 108.800 0.209 0.000 3.430 37 G HA2 0.141 4.105 3.960 0.006 0.000 0.222 37 G HA3 0.141 4.105 3.960 0.006 0.000 0.222 37 G C 0.042 175.076 174.900 0.223 0.000 1.102 37 G CA -0.024 45.202 45.100 0.210 0.000 0.927 37 G HN 0.372 nan 8.290 nan 0.000 0.597 38 N N 1.377 120.208 118.700 0.218 0.000 3.083 38 N HA 0.229 4.973 4.740 0.006 0.000 0.260 38 N C 1.550 176.918 175.510 -0.237 0.000 1.163 38 N CA -0.004 53.059 53.050 0.021 0.000 1.060 38 N CB 0.568 39.067 38.487 0.021 0.000 1.345 38 N HN 0.510 nan 8.380 nan 0.000 0.515 39 E N 0.835 120.847 120.200 -0.313 0.000 2.072 39 E HA -0.268 4.086 4.350 0.006 0.000 0.190 39 E C 1.668 178.037 176.600 -0.385 0.000 0.982 39 E CA 0.734 56.727 56.400 -0.677 0.000 0.803 39 E CB -0.073 29.430 29.700 -0.327 0.000 0.755 39 E HN 0.485 nan 8.360 nan 0.000 0.453 40 Q N 0.965 120.647 119.800 -0.197 0.000 2.124 40 Q HA -0.297 4.046 4.340 0.006 0.000 0.215 40 Q C 2.057 177.979 176.000 -0.130 0.000 1.015 40 Q CA 2.641 58.369 55.803 -0.125 0.000 0.890 40 Q CB -0.033 28.658 28.738 -0.079 0.000 0.966 40 Q HN 0.273 nan 8.270 nan 0.000 0.412 41 K N -0.983 119.334 120.400 -0.140 0.000 2.116 41 K HA -0.013 4.311 4.320 0.006 0.000 0.203 41 K C 2.050 178.578 176.600 -0.120 0.000 1.052 41 K CA 0.732 56.957 56.287 -0.103 0.000 0.952 41 K CB -0.047 32.410 32.500 -0.072 0.000 0.729 41 K HN 0.269 nan 8.250 nan 0.000 0.446 42 A N 2.309 124.998 122.820 -0.218 0.000 1.902 42 A HA -0.197 4.127 4.320 0.006 0.000 0.217 42 A C 1.777 179.279 177.584 -0.136 0.000 1.181 42 A CA 1.610 53.526 52.037 -0.202 0.000 0.623 42 A CB -0.466 18.264 19.000 -0.450 0.000 0.818 42 A HN 0.237 nan 8.150 nan 0.000 0.443 43 N N 0.060 118.661 118.700 -0.166 0.000 2.223 43 N HA -0.133 4.610 4.740 0.006 0.000 0.185 43 N C 1.597 177.075 175.510 -0.052 0.000 1.016 43 N CA 1.557 54.553 53.050 -0.090 0.000 0.863 43 N CB -0.387 38.045 38.487 -0.091 0.000 0.983 43 N HN 0.693 nan 8.380 nan 0.000 0.429 44 E N 0.095 120.261 120.200 -0.057 0.000 2.072 44 E HA -0.069 4.285 4.350 0.006 0.000 0.191 44 E C 1.927 178.514 176.600 -0.021 0.000 0.985 44 E CA 0.772 57.151 56.400 -0.034 0.000 0.801 44 E CB 0.082 29.761 29.700 -0.035 0.000 0.750 44 E HN 0.057 nan 8.360 nan 0.000 0.452 45 V N 0.836 120.737 119.914 -0.022 0.000 2.343 45 V HA -0.236 3.888 4.120 0.006 0.000 0.247 45 V C 2.320 178.417 176.094 0.005 0.000 1.051 45 V CA 1.265 63.562 62.300 -0.005 0.000 1.036 45 V CB -0.425 31.399 31.823 0.001 0.000 0.654 45 V HN 0.138 nan 8.190 nan 0.000 0.451 46 V N 0.362 120.280 119.914 0.007 0.000 2.287 46 V HA -0.287 3.837 4.120 0.006 0.000 0.248 46 V C 2.328 178.432 176.094 0.017 0.000 1.053 46 V CA 2.333 64.647 62.300 0.023 0.000 1.027 46 V CB -0.721 31.119 31.823 0.028 0.000 0.646 46 V HN 0.559 nan 8.190 nan 0.000 0.447 47 D N -0.513 119.890 120.400 0.005 0.000 2.144 47 D HA -0.187 4.457 4.640 0.006 0.000 0.199 47 D C 2.191 178.493 176.300 0.004 0.000 0.984 47 D CA 1.375 55.377 54.000 0.003 0.000 0.834 47 D CB -0.127 40.670 40.800 -0.004 0.000 0.955 47 D HN 0.554 nan 8.370 nan 0.000 0.465 48 E N -0.095 120.106 120.200 0.001 0.000 2.106 48 E HA -0.074 4.280 4.350 0.006 0.000 0.192 48 E C 2.240 178.842 176.600 0.002 0.000 0.984 48 E CA 0.357 56.757 56.400 0.001 0.000 0.806 48 E CB 0.031 29.731 29.700 -0.000 0.000 0.750 48 E HN 0.232 nan 8.360 nan 0.000 0.458 49 I N 0.803 121.376 120.570 0.005 0.000 2.252 49 I HA -0.279 3.894 4.170 0.006 0.000 0.245 49 I C 2.191 178.310 176.117 0.003 0.000 1.102 49 I CA 1.147 62.449 61.300 0.002 0.000 1.385 49 I CB -0.109 37.895 38.000 0.006 0.000 1.064 49 I HN 0.031 nan 8.210 nan 0.000 0.414 50 K N 0.672 121.079 120.400 0.011 0.000 2.097 50 K HA -0.155 4.169 4.320 0.006 0.000 0.205 50 K C 2.115 178.719 176.600 0.007 0.000 1.050 50 K CA 1.034 57.330 56.287 0.014 0.000 0.938 50 K CB -0.113 32.400 32.500 0.022 0.000 0.718 50 K HN 0.201 nan 8.250 nan 0.000 0.442 51 K N 0.964 121.367 120.400 0.005 0.000 2.074 51 K HA -0.165 4.159 4.320 0.006 0.000 0.209 51 K C 1.698 178.298 176.600 -0.000 0.000 1.048 51 K CA 1.416 57.705 56.287 0.002 0.000 0.926 51 K CB -0.198 32.303 32.500 0.001 0.000 0.713 51 K HN 0.131 nan 8.250 nan 0.000 0.444 52 L N -2.969 118.252 121.223 -0.002 0.000 2.627 52 L HA 0.373 4.717 4.340 0.006 0.000 0.232 52 L C 0.810 177.675 176.870 -0.008 0.000 1.150 52 L CA 0.829 55.666 54.840 -0.005 0.000 0.917 52 L CB 0.426 42.481 42.059 -0.006 0.000 1.104 52 L HN 0.231 nan 8.230 nan 0.000 0.445 53 G N -1.639 107.157 108.800 -0.006 0.000 2.194 53 G HA2 -0.273 3.690 3.960 0.006 0.000 0.236 53 G HA3 -0.273 3.690 3.960 0.006 0.000 0.236 53 G C 0.432 175.324 174.900 -0.013 0.000 0.987 53 G CA 0.214 45.310 45.100 -0.007 0.000 0.635 53 G HN 0.594 nan 8.290 nan 0.000 0.520 54 S N -0.531 115.157 115.700 -0.020 0.000 2.694 54 S HA 0.617 5.091 4.470 0.006 0.000 0.278 54 S C -0.637 173.950 174.600 -0.022 0.000 1.152 54 S CA 0.031 58.208 58.200 -0.039 0.000 1.010 54 S CB 1.480 64.645 63.200 -0.059 0.000 1.104 54 S HN 0.348 nan 8.310 nan 0.000 0.547 55 D N -0.345 120.024 120.400 -0.051 0.000 2.340 55 D HA 0.765 5.408 4.640 0.006 0.000 0.240 55 D C -1.107 175.219 176.300 0.043 0.000 1.001 55 D CA -0.207 53.812 54.000 0.031 0.000 0.888 55 D CB 1.833 42.701 40.800 0.113 0.000 1.310 55 D HN 0.684 nan 8.370 nan 0.000 0.474 56 A N 1.563 124.514 122.820 0.219 0.000 2.612 56 A HA 0.702 5.026 4.320 0.006 0.000 0.293 56 A C -1.318 176.432 177.584 0.276 0.000 1.075 56 A CA -0.712 51.487 52.037 0.271 0.000 0.680 56 A CB 0.833 19.901 19.000 0.113 0.000 1.279 56 A HN 0.559 nan 8.150 nan 0.000 0.411 57 I N -1.699 119.026 120.570 0.258 0.000 2.828 57 I HA 0.901 5.075 4.170 0.006 0.000 0.302 57 I C -0.080 176.111 176.117 0.123 0.000 1.101 57 I CA -1.135 60.236 61.300 0.118 0.000 1.031 57 I CB 2.326 40.323 38.000 -0.005 0.000 1.231 57 I HN 0.884 nan 8.210 nan 0.000 0.427 58 A N 4.606 127.496 122.820 0.116 0.000 2.276 58 A HA 0.780 5.104 4.320 0.006 0.000 0.316 58 A C -0.649 177.083 177.584 0.247 0.000 1.229 58 A CA -0.551 51.605 52.037 0.198 0.000 0.851 58 A CB 1.052 20.140 19.000 0.148 0.000 1.165 58 A HN 0.587 nan 8.150 nan 0.000 0.513 59 V N 3.734 123.777 119.914 0.216 0.000 2.482 59 V HA 0.369 4.493 4.120 0.006 0.000 0.295 59 V C 0.297 176.218 176.094 -0.289 0.000 1.026 59 V CA -0.688 61.622 62.300 0.017 0.000 0.856 59 V CB 1.525 33.339 31.823 -0.016 0.000 1.001 59 V HN 0.985 nan 8.190 nan 0.000 0.424 60 R N 3.207 123.362 120.500 -0.574 0.000 2.347 60 R HA 0.679 5.022 4.340 0.006 0.000 0.304 60 R C -0.335 175.740 176.300 -0.375 0.000 1.072 60 R CA 0.210 55.792 56.100 -0.863 0.000 0.980 60 R CB 0.904 30.758 30.300 -0.744 0.000 0.986 60 R HN 0.906 nan 8.270 nan 0.000 0.448 61 A N 3.671 126.307 122.820 -0.308 0.000 2.540 61 A HA 0.171 4.494 4.320 0.006 0.000 0.297 61 A C -1.707 175.808 177.584 -0.116 0.000 1.056 61 A CA -0.880 51.062 52.037 -0.160 0.000 0.700 61 A CB 1.663 20.595 19.000 -0.114 0.000 1.280 61 A HN 0.711 nan 8.150 nan 0.000 0.398 62 D N 2.134 122.489 120.400 -0.074 0.000 2.347 62 D HA 0.302 4.946 4.640 0.006 0.000 0.235 62 D C 1.347 177.631 176.300 -0.027 0.000 1.149 62 D CA 0.271 54.246 54.000 -0.041 0.000 0.850 62 D CB 1.299 42.083 40.800 -0.027 0.000 1.061 62 D HN 0.768 nan 8.370 nan 0.000 0.487 63 V N 2.529 122.431 119.914 -0.019 0.000 3.078 63 V HA -0.016 4.108 4.120 0.006 0.000 0.265 63 V C 1.728 177.825 176.094 0.005 0.000 1.122 63 V CA 1.484 63.778 62.300 -0.010 0.000 1.141 63 V CB -0.909 30.912 31.823 -0.004 0.000 0.735 63 V HN 0.510 nan 8.190 nan 0.000 0.498 64 A N 0.528 123.354 122.820 0.009 0.000 2.208 64 A HA 0.120 4.444 4.320 0.006 0.000 0.209 64 A C 1.255 178.854 177.584 0.024 0.000 1.161 64 A CA 0.538 52.589 52.037 0.022 0.000 0.782 64 A CB -0.529 18.480 19.000 0.016 0.000 0.816 64 A HN 0.622 nan 8.150 nan 0.000 0.477 65 N N 0.170 118.876 118.700 0.010 0.000 2.444 65 N HA 0.419 5.163 4.740 0.006 0.000 0.262 65 N C 0.886 176.398 175.510 0.004 0.000 0.974 65 N CA 0.508 53.562 53.050 0.008 0.000 0.933 65 N CB 1.592 40.077 38.487 -0.004 0.000 1.137 65 N HN 0.051 nan 8.380 nan 0.000 0.498 66 A N 3.496 126.324 122.820 0.013 0.000 1.940 66 A HA -0.156 4.168 4.320 0.006 0.000 0.219 66 A C 1.829 179.411 177.584 -0.004 0.000 1.176 66 A CA 1.177 53.218 52.037 0.006 0.000 0.631 66 A CB -0.315 18.698 19.000 0.021 0.000 0.814 66 A HN 0.820 nan 8.150 nan 0.000 0.446 67 E N 0.077 120.275 120.200 -0.002 0.000 2.072 67 E HA -0.196 4.158 4.350 0.006 0.000 0.190 67 E C 1.197 177.789 176.600 -0.014 0.000 0.982 67 E CA 1.422 57.819 56.400 -0.006 0.000 0.803 67 E CB -0.215 29.483 29.700 -0.004 0.000 0.755 67 E HN 0.523 nan 8.360 nan 0.000 0.453 68 D N 0.088 120.477 120.400 -0.020 0.000 2.117 68 D HA -0.121 4.523 4.640 0.006 0.000 0.197 68 D C 2.077 178.356 176.300 -0.035 0.000 0.987 68 D CA 0.963 54.943 54.000 -0.034 0.000 0.829 68 D CB -0.143 40.632 40.800 -0.042 0.000 0.961 68 D HN 0.049 nan 8.370 nan 0.000 0.460 69 V N 0.529 120.426 119.914 -0.029 0.000 2.295 69 V HA -0.227 3.896 4.120 0.006 0.000 0.246 69 V C 2.441 178.524 176.094 -0.019 0.000 1.049 69 V CA 1.913 64.196 62.300 -0.029 0.000 1.024 69 V CB -0.760 31.043 31.823 -0.034 0.000 0.648 69 V HN 0.234 nan 8.190 nan 0.000 0.447 70 T N 0.148 114.695 114.554 -0.011 0.000 2.708 70 T HA -0.189 4.164 4.350 0.006 0.000 0.266 70 T C 1.908 176.615 174.700 0.011 0.000 1.037 70 T CA 1.636 63.742 62.100 0.009 0.000 1.146 70 T CB -0.420 68.453 68.868 0.009 0.000 0.865 70 T HN 0.373 nan 8.240 nan 0.000 0.435 71 N N 0.903 119.599 118.700 -0.006 0.000 2.094 71 N HA -0.080 4.664 4.740 0.006 0.000 0.191 71 N C 1.782 177.276 175.510 -0.027 0.000 1.023 71 N CA 1.183 54.224 53.050 -0.015 0.000 0.857 71 N CB -0.378 38.094 38.487 -0.025 0.000 1.013 71 N HN 0.441 nan 8.380 nan 0.000 0.426 72 M N 0.119 119.698 119.600 -0.034 0.000 2.123 72 M HA -0.091 4.393 4.480 0.006 0.000 0.263 72 M C 1.700 177.970 176.300 -0.049 0.000 1.069 72 M CA 1.180 56.454 55.300 -0.044 0.000 1.133 72 M CB 0.043 32.614 32.600 -0.047 0.000 1.356 72 M HN -0.132 nan 8.290 nan 0.000 0.415 73 V N 0.864 120.752 119.914 -0.043 0.000 2.407 73 V HA -0.281 3.843 4.120 0.006 0.000 0.248 73 V C 2.345 178.357 176.094 -0.138 0.000 1.055 73 V CA 2.052 64.302 62.300 -0.083 0.000 1.049 73 V CB -0.874 30.939 31.823 -0.017 0.000 0.662 73 V HN 0.524 nan 8.190 nan 0.000 0.455 74 K N -0.465 119.908 120.400 -0.045 0.000 2.097 74 K HA -0.214 4.110 4.320 0.006 0.000 0.205 74 K C 2.311 178.871 176.600 -0.066 0.000 1.050 74 K CA 1.462 57.736 56.287 -0.022 0.000 0.938 74 K CB -0.070 32.453 32.500 0.037 0.000 0.718 74 K HN 0.473 nan 8.250 nan 0.000 0.442 75 Q N -0.367 119.391 119.800 -0.069 0.000 2.119 75 Q HA -0.119 4.225 4.340 0.006 0.000 0.201 75 Q C 1.658 177.584 176.000 -0.123 0.000 0.972 75 Q CA 1.829 57.580 55.803 -0.088 0.000 0.847 75 Q CB 0.141 28.832 28.738 -0.077 0.000 0.903 75 Q HN 0.333 nan 8.270 nan 0.000 0.433 76 T N 0.064 114.554 114.554 -0.107 0.000 2.652 76 T HA -0.156 4.198 4.350 0.006 0.000 0.267 76 T C 1.832 176.479 174.700 -0.089 0.000 1.039 76 T CA 1.638 63.696 62.100 -0.069 0.000 1.153 76 T CB -0.354 68.478 68.868 -0.060 0.000 0.863 76 T HN 0.093 nan 8.240 nan 0.000 0.428 77 V N 1.720 121.521 119.914 -0.189 0.000 2.515 77 V HA -0.131 3.993 4.120 0.006 0.000 0.250 77 V C 2.291 178.334 176.094 -0.086 0.000 1.058 77 V CA 1.636 63.817 62.300 -0.198 0.000 1.064 77 V CB -0.611 30.951 31.823 -0.435 0.000 0.675 77 V HN 0.378 nan 8.190 nan 0.000 0.461 78 D N -0.004 120.343 120.400 -0.087 0.000 2.097 78 D HA -0.109 4.535 4.640 0.006 0.000 0.197 78 D C 2.114 178.354 176.300 -0.100 0.000 0.984 78 D CA 1.225 55.185 54.000 -0.066 0.000 0.826 78 D CB -0.179 40.583 40.800 -0.063 0.000 0.973 78 D HN 0.300 nan 8.370 nan 0.000 0.460 79 V N -0.506 119.294 119.914 -0.191 0.000 2.407 79 V HA -0.068 4.056 4.120 0.006 0.000 0.245 79 V C 1.664 177.577 176.094 -0.301 0.000 1.041 79 V CA 1.183 63.278 62.300 -0.341 0.000 1.040 79 V CB -0.326 31.124 31.823 -0.622 0.000 0.671 79 V HN 0.157 nan 8.190 nan 0.000 0.455 80 F N -0.476 119.452 119.950 -0.038 0.000 2.678 80 F HA 0.465 4.996 4.527 0.006 0.000 0.305 80 F C 1.849 177.629 175.800 -0.033 0.000 1.090 80 F CA 0.517 58.496 58.000 -0.034 0.000 1.272 80 F CB 0.966 39.943 39.000 -0.040 0.000 1.060 80 F HN 0.292 nan 8.300 nan 0.000 0.576 81 G N 0.825 109.688 108.800 0.106 0.000 2.258 81 G HA2 -0.226 3.738 3.960 0.006 0.000 0.233 81 G HA3 -0.226 3.738 3.960 0.006 0.000 0.233 81 G C 0.052 174.978 174.900 0.043 0.000 1.006 81 G CA 0.308 45.447 45.100 0.065 0.000 0.620 81 G HN 0.436 nan 8.290 nan 0.000 0.511 82 Q N -1.945 117.869 119.800 0.024 0.000 2.874 82 Q HA 0.633 4.977 4.340 0.006 0.000 0.303 82 Q C -2.077 173.890 176.000 -0.055 0.000 0.876 82 Q CA -0.529 55.267 55.803 -0.012 0.000 0.765 82 Q CB 1.720 30.494 28.738 0.059 0.000 1.478 82 Q HN 1.165 nan 8.270 nan 0.000 0.434 83 V N 1.236 121.104 119.914 -0.078 0.000 2.525 83 V HA 0.325 4.449 4.120 0.006 0.000 0.299 83 V C -0.966 175.136 176.094 0.014 0.000 1.034 83 V CA -0.219 62.046 62.300 -0.058 0.000 0.863 83 V CB 1.664 33.408 31.823 -0.131 0.000 0.999 83 V HN 0.907 nan 8.190 nan 0.000 0.423 84 D N 5.421 125.821 120.400 -0.000 0.000 2.431 84 D HA 0.301 4.944 4.640 0.006 0.000 0.227 84 D C 0.104 176.400 176.300 -0.006 0.000 1.030 84 D CA 0.881 54.881 54.000 -0.001 0.000 0.897 84 D CB 1.328 42.086 40.800 -0.069 0.000 1.058 84 D HN 0.474 nan 8.370 nan 0.000 0.500 85 I N 1.413 121.974 120.570 -0.014 0.000 2.534 85 I HA 0.222 4.395 4.170 0.006 0.000 0.288 85 I C -1.343 174.771 176.117 -0.004 0.000 1.077 85 I CA -0.911 60.383 61.300 -0.009 0.000 1.051 85 I CB 2.985 40.975 38.000 -0.017 0.000 1.234 85 I HN -0.232 nan 8.210 nan 0.000 0.425 86 L N 8.278 129.502 121.223 0.002 0.000 2.325 86 L HA 0.691 5.035 4.340 0.006 0.000 0.281 86 L C -0.967 175.908 176.870 0.008 0.000 1.004 86 L CA -0.548 54.294 54.840 0.003 0.000 0.823 86 L CB 1.717 43.776 42.059 0.000 0.000 1.236 86 L HN 0.429 nan 8.230 nan 0.000 0.415 87 V N 5.585 125.508 119.914 0.015 0.000 2.357 87 V HA 0.565 4.689 4.120 0.006 0.000 0.284 87 V C -0.684 175.423 176.094 0.021 0.000 1.018 87 V CA -0.515 61.799 62.300 0.023 0.000 0.841 87 V CB 1.365 33.211 31.823 0.038 0.000 0.991 87 V HN 0.843 nan 8.190 nan 0.000 0.437 88 N N 5.349 124.059 118.700 0.016 0.000 2.482 88 N HA 0.179 4.923 4.740 0.006 0.000 0.242 88 N C 0.257 175.781 175.510 0.023 0.000 1.100 88 N CA 0.321 53.380 53.050 0.014 0.000 0.946 88 N CB 0.869 39.360 38.487 0.006 0.000 1.227 88 N HN 0.930 nan 8.380 nan 0.000 0.508 89 N N 0.850 119.568 118.700 0.030 0.000 2.210 89 N HA 0.105 4.848 4.740 0.006 0.000 0.203 89 N C 0.096 175.633 175.510 0.045 0.000 1.175 89 N CA -0.323 52.751 53.050 0.041 0.000 0.894 89 N CB 0.479 38.994 38.487 0.047 0.000 1.041 89 N HN 0.430 nan 8.380 nan 0.000 0.506 90 A N 0.036 122.878 122.820 0.037 0.000 2.520 90 A HA 0.538 4.862 4.320 0.006 0.000 0.235 90 A C 0.619 178.230 177.584 0.044 0.000 1.065 90 A CA 0.752 52.812 52.037 0.039 0.000 0.764 90 A CB -0.305 18.710 19.000 0.026 0.000 1.002 90 A HN 0.399 nan 8.150 nan 0.000 0.502 91 G N -0.562 108.271 108.800 0.056 0.000 2.308 91 G HA2 0.582 4.546 3.960 0.006 0.000 0.288 91 G HA3 0.582 4.546 3.960 0.006 0.000 0.288 91 G C -0.897 174.060 174.900 0.095 0.000 1.722 91 G CA -0.048 45.101 45.100 0.081 0.000 0.924 91 G HN 2.084 nan 8.290 nan 0.000 0.732 92 V N -1.004 118.966 119.914 0.093 0.000 3.019 92 V HA 0.996 5.120 4.120 0.006 0.000 0.317 92 V C 0.334 176.469 176.094 0.068 0.000 1.094 92 V CA -0.158 62.178 62.300 0.058 0.000 1.000 92 V CB 1.751 33.591 31.823 0.028 0.000 1.060 92 V HN 1.720 nan 8.190 nan 0.000 0.443 93 T N 0.133 114.663 114.554 -0.041 0.000 2.856 93 T HA 0.696 5.050 4.350 0.006 0.000 0.283 93 T C -0.610 174.055 174.700 -0.058 0.000 1.008 93 T CA -0.769 61.258 62.100 -0.122 0.000 0.997 93 T CB 1.785 70.437 68.868 -0.360 0.000 0.992 93 T HN 0.798 nan 8.240 nan 0.000 0.454 94 K N 3.137 123.521 120.400 -0.027 0.000 2.814 94 K HA 0.266 4.589 4.320 0.006 0.000 0.205 94 K C -1.304 175.302 176.600 0.011 0.000 1.093 94 K CA -0.561 55.725 56.287 -0.003 0.000 1.035 94 K CB 1.200 33.714 32.500 0.023 0.000 1.220 94 K HN 0.674 nan 8.250 nan 0.000 0.576 95 D N 1.548 121.940 120.400 -0.014 0.000 2.372 95 D HA 0.316 4.960 4.640 0.006 0.000 0.243 95 D C 0.013 176.327 176.300 0.024 0.000 1.121 95 D CA 0.458 54.459 54.000 0.002 0.000 0.898 95 D CB 0.736 41.520 40.800 -0.028 0.000 1.202 95 D HN 0.218 nan 8.370 nan 0.000 0.428 96 N N 0.233 118.959 118.700 0.043 0.000 3.340 96 N HA 0.120 4.864 4.740 0.006 0.000 0.234 96 N C -1.091 174.452 175.510 0.055 0.000 1.196 96 N CA -0.548 52.529 53.050 0.044 0.000 0.958 96 N CB 1.135 39.652 38.487 0.050 0.000 1.608 96 N HN 0.179 nan 8.380 nan 0.000 0.515 97 L N 2.371 123.619 121.223 0.042 0.000 2.490 97 L HA 0.021 4.365 4.340 0.006 0.000 0.274 97 L C 2.052 178.951 176.870 0.048 0.000 1.201 97 L CA -0.448 54.417 54.840 0.043 0.000 0.869 97 L CB 0.362 42.439 42.059 0.030 0.000 1.123 97 L HN 0.535 nan 8.230 nan 0.000 0.484 98 L N 4.315 125.569 121.223 0.052 0.000 2.034 98 L HA -0.265 4.079 4.340 0.006 0.000 0.217 98 L C 2.376 179.260 176.870 0.023 0.000 1.077 98 L CA 2.513 57.380 54.840 0.046 0.000 0.769 98 L CB -0.639 41.441 42.059 0.034 0.000 0.890 98 L HN 0.885 nan 8.230 nan 0.000 0.435 99 M N -2.394 117.216 119.600 0.016 0.000 2.632 99 M HA -0.098 4.386 4.480 0.006 0.000 0.256 99 M C 1.918 178.223 176.300 0.008 0.000 1.080 99 M CA 1.537 56.840 55.300 0.006 0.000 1.084 99 M CB -0.561 32.042 32.600 0.006 0.000 1.439 99 M HN 0.118 nan 8.290 nan 0.000 0.509 100 R N -0.236 120.275 120.500 0.019 0.000 2.513 100 R HA 0.382 4.726 4.340 0.006 0.000 0.245 100 R C 0.180 176.499 176.300 0.032 0.000 0.908 100 R CA -0.149 55.963 56.100 0.021 0.000 1.023 100 R CB 0.382 30.695 30.300 0.022 0.000 1.338 100 R HN 0.480 nan 8.270 nan 0.000 0.575 101 M N 3.254 122.881 119.600 0.045 0.000 2.303 101 M HA 0.067 4.551 4.480 0.006 0.000 0.350 101 M C -0.547 175.794 176.300 0.069 0.000 1.518 101 M CA 0.345 55.689 55.300 0.073 0.000 1.070 101 M CB 0.536 33.204 32.600 0.114 0.000 1.910 101 M HN -0.246 nan 8.290 nan 0.000 0.458 102 K N 3.939 124.384 120.400 0.075 0.000 2.258 102 K HA -0.007 4.317 4.320 0.006 0.000 0.264 102 K C 0.552 177.217 176.600 0.108 0.000 1.007 102 K CA -0.015 56.313 56.287 0.069 0.000 0.941 102 K CB 0.594 33.130 32.500 0.061 0.000 0.966 102 K HN 0.768 nan 8.250 nan 0.000 0.480 103 E N 2.044 122.293 120.200 0.082 0.000 2.085 103 E HA -0.227 4.126 4.350 0.006 0.000 0.194 103 E C 1.364 178.070 176.600 0.175 0.000 0.994 103 E CA 1.362 57.828 56.400 0.110 0.000 0.801 103 E CB 0.309 30.038 29.700 0.049 0.000 0.743 103 E HN 0.599 nan 8.360 nan 0.000 0.453 104 E N 0.674 120.945 120.200 0.118 0.000 2.150 104 E HA -0.232 4.122 4.350 0.006 0.000 0.193 104 E C 1.644 178.310 176.600 0.110 0.000 0.985 104 E CA 1.128 57.592 56.400 0.105 0.000 0.814 104 E CB -0.283 29.457 29.700 0.067 0.000 0.752 104 E HN 0.409 nan 8.360 nan 0.000 0.466 105 E N 0.470 120.741 120.200 0.118 0.000 2.077 105 E HA -0.153 4.201 4.350 0.006 0.000 0.193 105 E C 1.816 178.501 176.600 0.142 0.000 0.989 105 E CA 1.274 57.741 56.400 0.110 0.000 0.800 105 E CB -0.400 29.364 29.700 0.107 0.000 0.746 105 E HN 0.448 nan 8.360 nan 0.000 0.452 106 W N 2.332 123.648 121.300 0.027 0.000 2.354 106 W HA -0.214 4.449 4.660 0.006 0.000 0.315 106 W C 1.237 177.774 176.519 0.029 0.000 1.206 106 W CA 1.587 58.949 57.345 0.030 0.000 1.290 106 W CB -0.271 29.202 29.460 0.021 0.000 1.152 106 W HN 0.052 nan 8.180 nan 0.000 0.489 107 D N -0.279 120.227 120.400 0.177 0.000 2.084 107 D HA -0.205 4.439 4.640 0.006 0.000 0.194 107 D C 2.162 178.439 176.300 -0.038 0.000 0.990 107 D CA 2.640 56.684 54.000 0.074 0.000 0.826 107 D CB -0.992 39.891 40.800 0.138 0.000 0.971 107 D HN 0.152 nan 8.370 nan 0.000 0.453 108 T N 0.133 114.684 114.554 -0.005 0.000 2.720 108 T HA -0.126 4.228 4.350 0.006 0.000 0.268 108 T C 2.075 176.746 174.700 -0.049 0.000 1.037 108 T CA 1.320 63.412 62.100 -0.013 0.000 1.144 108 T CB -0.309 68.566 68.868 0.011 0.000 0.864 108 T HN -0.081 nan 8.240 nan 0.000 0.444 109 V N 1.808 121.670 119.914 -0.087 0.000 2.379 109 V HA -0.058 4.066 4.120 0.006 0.000 0.245 109 V C 2.650 178.632 176.094 -0.186 0.000 1.044 109 V CA 1.172 63.412 62.300 -0.099 0.000 1.036 109 V CB -0.474 31.301 31.823 -0.080 0.000 0.664 109 V HN 0.496 nan 8.190 nan 0.000 0.453 110 I N 0.737 121.106 120.570 -0.335 0.000 2.202 110 I HA -0.151 4.023 4.170 0.006 0.000 0.242 110 I C 2.294 178.314 176.117 -0.161 0.000 1.091 110 I CA 1.483 62.576 61.300 -0.345 0.000 1.368 110 I CB -1.427 36.267 38.000 -0.511 0.000 1.058 110 I HN 0.380 nan 8.210 nan 0.000 0.410 111 N N 0.544 119.179 118.700 -0.108 0.000 2.142 111 N HA -0.114 4.630 4.740 0.006 0.000 0.186 111 N C 1.862 177.359 175.510 -0.021 0.000 1.023 111 N CA 1.667 54.693 53.050 -0.039 0.000 0.852 111 N CB -0.544 37.935 38.487 -0.013 0.000 0.998 111 N HN 0.316 nan 8.380 nan 0.000 0.424 112 T N 1.622 116.160 114.554 -0.027 0.000 2.701 112 T HA 0.009 4.363 4.350 0.006 0.000 0.263 112 T C 1.602 176.296 174.700 -0.010 0.000 1.040 112 T CA 0.832 62.928 62.100 -0.008 0.000 1.147 112 T CB -0.093 68.777 68.868 0.003 0.000 0.865 112 T HN 0.292 nan 8.240 nan 0.000 0.426 113 N N 0.534 119.214 118.700 -0.032 0.000 2.290 113 N HA 0.050 4.793 4.740 0.006 0.000 0.179 113 N C 1.630 177.106 175.510 -0.058 0.000 1.016 113 N CA 0.724 53.746 53.050 -0.047 0.000 0.871 113 N CB 0.017 38.450 38.487 -0.089 0.000 0.987 113 N HN 0.187 nan 8.380 nan 0.000 0.431 114 L N 1.307 122.491 121.223 -0.065 0.000 2.435 114 L HA 0.175 4.519 4.340 0.006 0.000 0.195 114 L C 2.082 178.963 176.870 0.020 0.000 1.072 114 L CA 1.342 56.153 54.840 -0.047 0.000 0.833 114 L CB -0.597 41.408 42.059 -0.091 0.000 1.081 114 L HN -0.192 nan 8.230 nan 0.000 0.485 115 K N -0.493 119.921 120.400 0.023 0.000 2.147 115 K HA -0.100 4.223 4.320 0.006 0.000 0.205 115 K C 1.864 178.553 176.600 0.148 0.000 1.049 115 K CA 1.282 57.635 56.287 0.110 0.000 0.936 115 K CB -0.449 32.096 32.500 0.074 0.000 0.722 115 K HN 0.490 nan 8.250 nan 0.000 0.446 116 G N 0.616 109.457 108.800 0.068 0.000 2.440 116 G HA2 -0.228 3.736 3.960 0.006 0.000 0.218 116 G HA3 -0.228 3.736 3.960 0.006 0.000 0.218 116 G C 1.457 176.380 174.900 0.039 0.000 1.154 116 G CA 0.977 46.103 45.100 0.043 0.000 0.767 116 G HN 0.196 nan 8.290 nan 0.000 0.552 117 V N 0.598 120.542 119.914 0.049 0.000 2.295 117 V HA -0.148 3.976 4.120 0.006 0.000 0.246 117 V C 2.329 178.464 176.094 0.068 0.000 1.049 117 V CA 1.905 64.230 62.300 0.042 0.000 1.024 117 V CB -0.690 31.153 31.823 0.033 0.000 0.648 117 V HN 0.404 nan 8.190 nan 0.000 0.447 118 F N 0.462 120.400 119.950 -0.020 0.000 2.069 118 F HA -0.216 4.314 4.527 0.006 0.000 0.298 118 F C 2.029 177.825 175.800 -0.005 0.000 1.113 118 F CA 1.808 59.800 58.000 -0.014 0.000 1.214 118 F CB -0.563 38.428 39.000 -0.014 0.000 0.978 118 F HN 0.053 nan 8.300 nan 0.000 0.474 119 L N 0.284 121.355 121.223 -0.254 0.000 2.017 119 L HA -0.231 4.112 4.340 0.006 0.000 0.208 119 L C 2.686 179.408 176.870 -0.246 0.000 1.073 119 L CA 1.603 56.235 54.840 -0.347 0.000 0.745 119 L CB -1.541 40.474 42.059 -0.073 0.000 0.894 119 L HN 0.383 nan 8.230 nan 0.000 0.432 120 C N -1.671 117.552 119.300 -0.128 0.000 2.457 120 C HA -0.110 4.354 4.460 0.006 0.000 0.278 120 C C 2.704 177.645 174.990 -0.082 0.000 1.309 120 C CA 1.153 60.124 59.018 -0.080 0.000 1.735 120 C CB -0.927 26.791 27.740 -0.038 0.000 1.992 120 C HN 0.550 nan 8.230 nan 0.000 0.493 121 T N 0.635 115.130 114.554 -0.099 0.000 2.708 121 T HA -0.208 4.146 4.350 0.006 0.000 0.266 121 T C 1.906 176.539 174.700 -0.111 0.000 1.037 121 T CA 1.561 63.615 62.100 -0.076 0.000 1.146 121 T CB -0.242 68.598 68.868 -0.047 0.000 0.865 121 T HN 0.611 nan 8.240 nan 0.000 0.435 122 K N 1.098 121.354 120.400 -0.240 0.000 2.032 122 K HA -0.082 4.241 4.320 0.006 0.000 0.209 122 K C 2.482 179.003 176.600 -0.131 0.000 1.048 122 K CA 1.375 57.510 56.287 -0.254 0.000 0.927 122 K CB -0.342 31.842 32.500 -0.528 0.000 0.712 122 K HN 0.277 nan 8.250 nan 0.000 0.441 123 A N 0.754 123.509 122.820 -0.108 0.000 1.933 123 A HA -0.111 4.213 4.320 0.006 0.000 0.218 123 A C 2.197 179.851 177.584 0.117 0.000 1.175 123 A CA 1.796 53.830 52.037 -0.005 0.000 0.628 123 A CB -0.654 18.340 19.000 -0.009 0.000 0.814 123 A HN 0.337 nan 8.150 nan 0.000 0.444 124 V N -3.286 116.680 119.914 0.088 0.000 2.788 124 V HA -0.049 4.075 4.120 0.006 0.000 0.251 124 V C 2.052 178.252 176.094 0.175 0.000 1.068 124 V CA 1.927 64.327 62.300 0.168 0.000 1.090 124 V CB -0.768 31.095 31.823 0.068 0.000 0.710 124 V HN 0.318 nan 8.190 nan 0.000 0.467 125 S N 2.176 117.917 115.700 0.069 0.000 2.359 125 S HA -0.286 4.188 4.470 0.006 0.000 0.223 125 S C 2.040 176.654 174.600 0.024 0.000 1.039 125 S CA 2.664 60.884 58.200 0.033 0.000 1.042 125 S CB -0.491 62.702 63.200 -0.010 0.000 0.915 125 S HN 0.903 nan 8.310 nan 0.000 0.439 126 R N 0.579 121.062 120.500 -0.028 0.000 2.091 126 R HA -0.101 4.242 4.340 0.006 0.000 0.238 126 R C 1.862 178.074 176.300 -0.147 0.000 1.136 126 R CA 1.900 57.921 56.100 -0.132 0.000 0.959 126 R CB -1.057 29.093 30.300 -0.250 0.000 0.856 126 R HN 0.355 nan 8.270 nan 0.000 0.437 127 F N 1.308 121.248 119.950 -0.018 0.000 2.075 127 F HA -0.051 4.480 4.527 0.006 0.000 0.297 127 F C 2.712 178.506 175.800 -0.010 0.000 1.113 127 F CA 1.544 59.539 58.000 -0.009 0.000 1.218 127 F CB -0.291 38.712 39.000 0.005 0.000 0.984 127 F HN -0.098 nan 8.300 nan 0.000 0.472 128 M N -0.809 118.910 119.600 0.198 0.000 2.117 128 M HA -0.242 4.241 4.480 0.006 0.000 0.262 128 M C 2.271 178.590 176.300 0.031 0.000 1.065 128 M CA 1.678 57.047 55.300 0.116 0.000 1.114 128 M CB -0.510 32.154 32.600 0.107 0.000 1.361 128 M HN 0.200 nan 8.290 nan 0.000 0.408 129 M N -0.826 118.782 119.600 0.012 0.000 2.117 129 M HA -0.207 4.277 4.480 0.006 0.000 0.262 129 M C 2.330 178.602 176.300 -0.047 0.000 1.065 129 M CA 1.601 56.888 55.300 -0.022 0.000 1.114 129 M CB -0.609 31.974 32.600 -0.029 0.000 1.361 129 M HN 0.250 nan 8.290 nan 0.000 0.408 130 R N 1.143 121.613 120.500 -0.050 0.000 2.073 130 R HA -0.196 4.148 4.340 0.006 0.000 0.234 130 R C 2.230 178.479 176.300 -0.085 0.000 1.134 130 R CA 2.019 58.081 56.100 -0.063 0.000 0.952 130 R CB -0.293 29.968 30.300 -0.064 0.000 0.850 130 R HN 0.578 nan 8.270 nan 0.000 0.433 131 Q N 0.212 119.947 119.800 -0.108 0.000 2.436 131 Q HA -0.066 4.277 4.340 0.006 0.000 0.209 131 Q C 0.063 175.787 176.000 -0.460 0.000 0.965 131 Q CA 0.626 56.273 55.803 -0.261 0.000 0.910 131 Q CB 0.082 28.661 28.738 -0.264 0.000 0.980 131 Q HN 0.246 nan 8.270 nan 0.000 0.491 132 R N 1.037 121.377 120.500 -0.266 0.000 3.531 132 R HA -0.160 4.184 4.340 0.006 0.000 0.280 132 R C -1.206 175.007 176.300 -0.145 0.000 1.130 132 R CA 1.123 57.118 56.100 -0.175 0.000 0.757 132 R CB -2.167 28.057 30.300 -0.127 0.000 1.218 132 R HN 0.835 nan 8.270 nan 0.000 0.454 133 H N -3.311 115.770 119.070 0.018 0.000 3.060 133 H HA 0.749 5.308 4.556 0.006 0.000 0.330 133 H C -0.143 175.194 175.328 0.015 0.000 1.305 133 H CA -0.655 55.401 56.048 0.013 0.000 1.209 133 H CB 1.200 30.969 29.762 0.011 0.000 1.913 133 H HN 0.264 nan 8.280 nan 0.000 0.534 134 G N 0.470 109.387 108.800 0.195 0.000 2.355 134 G HA2 0.507 4.471 3.960 0.006 0.000 0.296 134 G HA3 0.507 4.471 3.960 0.006 0.000 0.296 134 G C -1.861 173.062 174.900 0.038 0.000 1.507 134 G CA -1.271 43.893 45.100 0.107 0.000 0.823 134 G HN 0.549 nan 8.290 nan 0.000 0.569 135 R N 0.075 120.584 120.500 0.015 0.000 2.532 135 R HA 0.544 4.888 4.340 0.006 0.000 0.297 135 R C -0.926 175.370 176.300 -0.006 0.000 0.984 135 R CA -0.692 55.405 56.100 -0.005 0.000 0.884 135 R CB 1.794 32.089 30.300 -0.008 0.000 1.182 135 R HN 0.524 nan 8.270 nan 0.000 0.442 136 I N 2.561 123.118 120.570 -0.023 0.000 2.406 136 I HA 0.369 4.543 4.170 0.006 0.000 0.290 136 I C -0.033 176.057 176.117 -0.045 0.000 0.999 136 I CA -1.201 60.084 61.300 -0.024 0.000 1.124 136 I CB 2.256 40.241 38.000 -0.025 0.000 1.289 136 I HN 0.176 nan 8.210 nan 0.000 0.441 137 V N 6.330 126.235 119.914 -0.016 0.000 2.487 137 V HA 0.543 4.667 4.120 0.006 0.000 0.298 137 V C -0.986 175.110 176.094 0.003 0.000 1.028 137 V CA -0.360 61.931 62.300 -0.014 0.000 0.860 137 V CB 1.775 33.633 31.823 0.059 0.000 0.991 137 V HN 0.673 nan 8.190 nan 0.000 0.427 138 N N 6.835 125.525 118.700 -0.016 0.000 2.419 138 N HA 0.498 5.241 4.740 0.006 0.000 0.277 138 N C -0.668 174.849 175.510 0.012 0.000 1.006 138 N CA -0.442 52.604 53.050 -0.006 0.000 0.923 138 N CB 1.780 40.253 38.487 -0.024 0.000 1.140 138 N HN 0.608 nan 8.380 nan 0.000 0.488 139 I N 2.001 122.585 120.570 0.022 0.000 2.301 139 I HA 0.276 4.450 4.170 0.006 0.000 0.292 139 I C 1.067 177.189 176.117 0.009 0.000 1.046 139 I CA -0.462 60.859 61.300 0.035 0.000 1.282 139 I CB -0.109 37.921 38.000 0.051 0.000 1.409 139 I HN 0.457 nan 8.210 nan 0.000 0.484 140 A N 5.215 128.036 122.820 0.000 0.000 3.774 140 A HA 0.824 5.148 4.320 0.006 0.000 0.171 140 A C 0.192 177.760 177.584 -0.028 0.000 1.655 140 A CA -0.238 51.773 52.037 -0.044 0.000 1.543 140 A CB 0.857 19.829 19.000 -0.046 0.000 1.659 140 A HN 0.594 nan 8.150 nan 0.000 0.636 141 S N -3.172 112.508 115.700 -0.034 0.000 2.580 141 S HA 0.301 4.775 4.470 0.006 0.000 0.281 141 S C 0.115 174.716 174.600 0.002 0.000 1.129 141 S CA 0.067 58.280 58.200 0.020 0.000 0.862 141 S CB 1.107 64.361 63.200 0.090 0.000 1.090 141 S HN 1.043 nan 8.310 nan 0.000 0.451 142 V N 4.080 123.994 119.914 0.001 0.000 2.594 142 V HA -0.068 4.056 4.120 0.006 0.000 0.253 142 V C 2.251 178.337 176.094 -0.013 0.000 1.069 142 V CA 2.283 64.566 62.300 -0.029 0.000 1.082 142 V CB -0.213 31.559 31.823 -0.085 0.000 0.680 142 V HN 0.746 nan 8.190 nan 0.000 0.469 143 V N 0.572 120.503 119.914 0.028 0.000 2.568 143 V HA -0.194 3.930 4.120 0.006 0.000 0.253 143 V C 2.484 178.605 176.094 0.045 0.000 1.072 143 V CA 2.044 64.390 62.300 0.076 0.000 1.084 143 V CB -0.867 31.073 31.823 0.195 0.000 0.676 143 V HN 0.647 nan 8.190 nan 0.000 0.469 144 G N -0.945 107.854 108.800 -0.002 0.000 2.471 144 G HA2 -0.147 3.816 3.960 0.006 0.000 0.219 144 G HA3 -0.147 3.816 3.960 0.006 0.000 0.219 144 G C 1.484 176.377 174.900 -0.012 0.000 1.125 144 G CA 1.193 46.274 45.100 -0.031 0.000 0.775 144 G HN 0.461 nan 8.290 nan 0.000 0.548 145 V N 0.912 120.823 119.914 -0.005 0.000 2.599 145 V HA -0.026 4.098 4.120 0.006 0.000 0.245 145 V C 2.912 179.010 176.094 0.008 0.000 1.046 145 V CA 2.153 64.453 62.300 -0.001 0.000 1.065 145 V CB -0.165 31.654 31.823 -0.005 0.000 0.703 145 V HN 0.560 nan 8.190 nan 0.000 0.464 146 T N -2.942 111.621 114.554 0.014 0.000 2.990 146 T HA 0.486 4.839 4.350 0.006 0.000 0.250 146 T C 1.095 175.818 174.700 0.037 0.000 1.041 146 T CA 0.567 62.680 62.100 0.022 0.000 1.010 146 T CB 0.581 69.460 68.868 0.018 0.000 1.003 146 T HN 1.104 nan 8.240 nan 0.000 0.499 147 G N 1.072 109.900 108.800 0.047 0.000 2.814 147 G HA2 0.065 4.029 3.960 0.006 0.000 0.677 147 G HA3 0.065 4.029 3.960 0.006 0.000 0.677 147 G C -0.870 174.081 174.900 0.085 0.000 1.429 147 G CA -0.412 44.727 45.100 0.066 0.000 0.868 147 G HN 0.807 nan 8.290 nan 0.000 0.553 148 N N 0.163 118.923 118.700 0.100 0.000 2.718 148 N HA 0.511 5.255 4.740 0.006 0.000 0.260 148 N C -1.299 174.272 175.510 0.103 0.000 1.089 148 N CA -0.739 52.380 53.050 0.114 0.000 1.021 148 N CB 1.755 40.334 38.487 0.153 0.000 1.618 148 N HN 0.170 nan 8.380 nan 0.000 0.554 149 P HA -0.064 nan 4.420 nan 0.000 0.218 149 P C 0.991 178.333 177.300 0.069 0.000 1.152 149 P CA 1.401 64.543 63.100 0.070 0.000 0.857 149 P CB 0.169 31.903 31.700 0.057 0.000 0.787 150 G N -1.534 107.307 108.800 0.068 0.000 3.088 150 G HA2 -0.064 3.899 3.960 0.006 0.000 0.212 150 G HA3 -0.064 3.899 3.960 0.006 0.000 0.212 150 G C 0.663 175.607 174.900 0.073 0.000 1.173 150 G CA 0.042 45.175 45.100 0.055 0.000 0.779 150 G HN 0.340 nan 8.290 nan 0.000 0.540 151 Q N -0.313 119.551 119.800 0.106 0.000 2.248 151 Q HA 0.389 4.733 4.340 0.006 0.000 0.324 151 Q C 1.513 177.621 176.000 0.180 0.000 0.867 151 Q CA -0.119 55.770 55.803 0.142 0.000 1.101 151 Q CB 1.260 30.100 28.738 0.171 0.000 1.328 151 Q HN 0.241 nan 8.270 nan 0.000 0.408 152 A N 1.933 124.863 122.820 0.184 0.000 1.892 152 A HA -0.302 4.022 4.320 0.006 0.000 0.218 152 A C 1.938 179.695 177.584 0.288 0.000 1.188 152 A CA 2.438 54.620 52.037 0.241 0.000 0.631 152 A CB -0.457 18.702 19.000 0.264 0.000 0.822 152 A HN 0.618 nan 8.150 nan 0.000 0.447 153 N N -1.374 117.477 118.700 0.251 0.000 2.084 153 N HA -0.215 4.529 4.740 0.006 0.000 0.190 153 N C 1.646 177.091 175.510 -0.109 0.000 1.030 153 N CA 2.063 55.068 53.050 -0.074 0.000 0.849 153 N CB -0.938 37.517 38.487 -0.054 0.000 1.012 153 N HN 0.555 nan 8.380 nan 0.000 0.423 154 Y N 1.140 121.395 120.300 -0.076 0.000 2.220 154 Y HA 0.025 4.579 4.550 0.007 0.000 0.291 154 Y C 2.334 178.211 175.900 -0.039 0.000 1.129 154 Y CA 0.922 58.984 58.100 -0.063 0.000 1.161 154 Y CB -0.223 38.227 38.460 -0.015 0.000 0.997 154 Y HN -0.077 nan 8.280 nan 0.000 0.522 155 V N 0.255 120.213 119.914 0.073 0.000 2.261 155 V HA -0.345 3.779 4.120 0.006 0.000 0.246 155 V C 2.662 178.728 176.094 -0.046 0.000 1.047 155 V CA 1.891 64.198 62.300 0.013 0.000 1.015 155 V CB -1.583 30.295 31.823 0.092 0.000 0.642 155 V HN 0.531 nan 8.190 nan 0.000 0.446 156 A N -0.006 122.808 122.820 -0.010 0.000 1.892 156 A HA -0.210 4.114 4.320 0.006 0.000 0.218 156 A C 2.425 179.936 177.584 -0.120 0.000 1.188 156 A CA 2.496 54.524 52.037 -0.015 0.000 0.631 156 A CB -0.904 18.144 19.000 0.080 0.000 0.822 156 A HN 0.605 nan 8.150 nan 0.000 0.447 157 A N -0.693 121.992 122.820 -0.225 0.000 1.877 157 A HA -0.134 4.190 4.320 0.006 0.000 0.216 157 A C 2.084 179.534 177.584 -0.225 0.000 1.186 157 A CA 1.899 53.788 52.037 -0.246 0.000 0.620 157 A CB -0.324 18.503 19.000 -0.288 0.000 0.822 157 A HN 0.346 nan 8.150 nan 0.000 0.443 158 K N -0.055 120.165 120.400 -0.301 0.000 2.103 158 K HA 0.119 4.443 4.320 0.006 0.000 0.204 158 K C 2.214 178.728 176.600 -0.144 0.000 1.052 158 K CA 1.223 57.351 56.287 -0.266 0.000 0.945 158 K CB -0.984 31.284 32.500 -0.388 0.000 0.722 158 K HN 0.429 nan 8.250 nan 0.000 0.443 159 A N 1.154 123.908 122.820 -0.110 0.000 1.902 159 A HA -0.090 4.234 4.320 0.006 0.000 0.217 159 A C 2.476 180.029 177.584 -0.052 0.000 1.181 159 A CA 2.139 54.141 52.037 -0.058 0.000 0.623 159 A CB -1.195 17.787 19.000 -0.030 0.000 0.818 159 A HN 0.357 nan 8.150 nan 0.000 0.443 160 G N -0.453 108.311 108.800 -0.061 0.000 2.446 160 G HA2 -0.164 3.800 3.960 0.006 0.000 0.217 160 G HA3 -0.164 3.800 3.960 0.006 0.000 0.217 160 G C 1.520 176.391 174.900 -0.049 0.000 1.168 160 G CA 1.329 46.399 45.100 -0.051 0.000 0.771 160 G HN 0.339 nan 8.290 nan 0.000 0.551 161 V N 1.167 121.041 119.914 -0.066 0.000 2.332 161 V HA -0.187 3.937 4.120 0.006 0.000 0.248 161 V C 2.787 178.856 176.094 -0.043 0.000 1.055 161 V CA 1.647 63.916 62.300 -0.052 0.000 1.038 161 V CB -0.387 31.395 31.823 -0.069 0.000 0.651 161 V HN 0.410 nan 8.190 nan 0.000 0.450 162 I N 0.601 121.142 120.570 -0.048 0.000 2.286 162 I HA -0.156 4.018 4.170 0.006 0.000 0.248 162 I C 2.528 178.625 176.117 -0.034 0.000 1.115 162 I CA 1.630 62.906 61.300 -0.040 0.000 1.392 162 I CB -0.792 37.186 38.000 -0.036 0.000 1.065 162 I HN 0.411 nan 8.210 nan 0.000 0.418 163 G N 0.772 109.555 108.800 -0.029 0.000 2.402 163 G HA2 -0.221 3.743 3.960 0.006 0.000 0.216 163 G HA3 -0.221 3.743 3.960 0.006 0.000 0.216 163 G C 1.605 176.494 174.900 -0.019 0.000 1.162 163 G CA 0.256 45.342 45.100 -0.023 0.000 0.777 163 G HN 0.215 nan 8.290 nan 0.000 0.539 164 L N 1.297 122.511 121.223 -0.015 0.000 2.083 164 L HA -0.006 4.338 4.340 0.006 0.000 0.209 164 L C 2.875 179.742 176.870 -0.004 0.000 1.083 164 L CA 2.280 57.121 54.840 0.002 0.000 0.752 164 L CB -1.018 41.052 42.059 0.017 0.000 0.899 164 L HN 0.180 nan 8.230 nan 0.000 0.433 165 T N -0.446 114.094 114.554 -0.023 0.000 2.720 165 T HA -0.233 4.121 4.350 0.006 0.000 0.268 165 T C 1.880 176.552 174.700 -0.047 0.000 1.037 165 T CA 1.909 63.984 62.100 -0.042 0.000 1.144 165 T CB -0.130 68.702 68.868 -0.061 0.000 0.864 165 T HN 0.382 nan 8.240 nan 0.000 0.444 166 K N 0.352 120.728 120.400 -0.040 0.000 2.062 166 K HA -0.009 4.315 4.320 0.006 0.000 0.205 166 K C 2.678 179.260 176.600 -0.029 0.000 1.051 166 K CA 1.282 57.545 56.287 -0.040 0.000 0.941 166 K CB -0.315 32.164 32.500 -0.034 0.000 0.719 166 K HN 0.179 nan 8.250 nan 0.000 0.440 167 T N 0.950 115.495 114.554 -0.016 0.000 2.684 167 T HA -0.131 4.223 4.350 0.006 0.000 0.267 167 T C 2.055 176.752 174.700 -0.004 0.000 1.036 167 T CA 1.707 63.804 62.100 -0.006 0.000 1.148 167 T CB -0.193 68.679 68.868 0.007 0.000 0.863 167 T HN 0.153 nan 8.240 nan 0.000 0.436 168 S N 1.494 117.192 115.700 -0.003 0.000 2.356 168 S HA -0.050 4.424 4.470 0.006 0.000 0.223 168 S C 2.613 177.200 174.600 -0.022 0.000 1.032 168 S CA 0.978 59.175 58.200 -0.005 0.000 1.005 168 S CB -0.700 62.497 63.200 -0.006 0.000 0.867 168 S HN 0.594 nan 8.310 nan 0.000 0.449 169 A N 1.949 124.745 122.820 -0.039 0.000 1.892 169 A HA -0.224 4.099 4.320 0.006 0.000 0.218 169 A C 2.079 179.637 177.584 -0.042 0.000 1.188 169 A CA 1.871 53.875 52.037 -0.054 0.000 0.631 169 A CB -0.544 18.411 19.000 -0.075 0.000 0.822 169 A HN 0.481 nan 8.150 nan 0.000 0.447 170 K N -0.693 119.686 120.400 -0.034 0.000 2.057 170 K HA -0.110 4.213 4.320 0.006 0.000 0.206 170 K C 2.002 178.592 176.600 -0.017 0.000 1.050 170 K CA 1.468 57.739 56.287 -0.027 0.000 0.935 170 K CB -0.147 32.340 32.500 -0.022 0.000 0.715 170 K HN 0.612 nan 8.250 nan 0.000 0.439 171 E N 0.105 120.299 120.200 -0.011 0.000 2.152 171 E HA -0.107 4.247 4.350 0.006 0.000 0.192 171 E C 1.174 177.770 176.600 -0.007 0.000 0.983 171 E CA 0.673 57.070 56.400 -0.005 0.000 0.818 171 E CB 0.252 29.954 29.700 0.003 0.000 0.758 171 E HN 0.070 nan 8.360 nan 0.000 0.467 172 L N -0.453 120.764 121.223 -0.010 0.000 2.616 172 L HA 0.217 4.561 4.340 0.006 0.000 0.229 172 L C 1.880 178.745 176.870 -0.008 0.000 1.110 172 L CA 0.356 55.191 54.840 -0.008 0.000 0.884 172 L CB -0.326 41.729 42.059 -0.008 0.000 1.115 172 L HN -0.035 nan 8.230 nan 0.000 0.481 173 A N -0.207 122.604 122.820 -0.014 0.000 2.024 173 A HA -0.183 4.141 4.320 0.006 0.000 0.220 173 A C 2.337 179.921 177.584 -0.001 0.000 1.164 173 A CA 1.930 53.958 52.037 -0.015 0.000 0.643 173 A CB -0.427 18.557 19.000 -0.026 0.000 0.806 173 A HN 0.498 nan 8.150 nan 0.000 0.451 174 S N -1.688 114.012 115.700 -0.001 0.000 2.524 174 S HA 0.106 4.580 4.470 0.006 0.000 0.216 174 S C 1.249 175.851 174.600 0.003 0.000 0.987 174 S CA -0.116 58.087 58.200 0.004 0.000 0.909 174 S CB 0.027 63.227 63.200 0.001 0.000 0.781 174 S HN 0.422 nan 8.310 nan 0.000 0.521 175 R N 2.083 122.584 120.500 0.001 0.000 2.480 175 R HA 0.297 4.641 4.340 0.006 0.000 0.277 175 R C -0.232 176.075 176.300 0.013 0.000 1.008 175 R CA -0.170 55.928 56.100 -0.002 0.000 1.090 175 R CB -1.077 29.217 30.300 -0.009 0.000 1.234 175 R HN 0.416 nan 8.270 nan 0.000 0.549 176 N N 0.867 119.581 118.700 0.023 0.000 2.721 176 N HA -0.214 4.530 4.740 0.006 0.000 0.249 176 N C -0.527 175.013 175.510 0.050 0.000 1.072 176 N CA 0.884 53.959 53.050 0.042 0.000 0.710 176 N CB -1.335 37.187 38.487 0.058 0.000 0.993 176 N HN 0.345 nan 8.380 nan 0.000 0.547 177 I N 0.792 121.379 120.570 0.029 0.000 2.354 177 I HA 0.190 4.364 4.170 0.006 0.000 0.292 177 I C 0.942 177.056 176.117 -0.006 0.000 0.989 177 I CA -0.523 60.791 61.300 0.024 0.000 1.188 177 I CB 1.669 39.681 38.000 0.021 0.000 1.342 177 I HN 0.029 nan 8.210 nan 0.000 0.457 178 T N 3.463 118.005 114.554 -0.020 0.000 2.867 178 T HA 0.748 5.102 4.350 0.006 0.000 0.282 178 T C -0.521 174.129 174.700 -0.083 0.000 1.000 178 T CA -0.681 61.383 62.100 -0.060 0.000 1.042 178 T CB 1.709 70.534 68.868 -0.072 0.000 0.973 178 T HN 0.234 nan 8.240 nan 0.000 0.465 179 V N 3.884 123.728 119.914 -0.116 0.000 2.525 179 V HA 0.579 4.703 4.120 0.006 0.000 0.299 179 V C -0.703 175.266 176.094 -0.208 0.000 1.034 179 V CA -0.901 61.322 62.300 -0.129 0.000 0.863 179 V CB 1.476 33.250 31.823 -0.082 0.000 0.999 179 V HN 0.984 nan 8.190 nan 0.000 0.423 180 N N 2.060 120.586 118.700 -0.290 0.000 2.455 180 N HA 0.849 5.592 4.740 0.006 0.000 0.278 180 N C -0.877 174.449 175.510 -0.305 0.000 1.291 180 N CA -0.468 52.311 53.050 -0.452 0.000 0.780 180 N CB 2.793 40.632 38.487 -1.080 0.000 1.520 180 N HN 0.780 nan 8.380 nan 0.000 0.486 181 A N 0.773 123.450 122.820 -0.238 0.000 2.365 181 A HA 0.754 5.077 4.320 0.006 0.000 0.318 181 A C -0.765 176.851 177.584 0.052 0.000 1.091 181 A CA -0.509 51.486 52.037 -0.069 0.000 0.763 181 A CB 0.705 19.677 19.000 -0.047 0.000 1.248 181 A HN 0.571 nan 8.150 nan 0.000 0.442 182 I N 1.565 122.203 120.570 0.113 0.000 2.377 182 I HA 0.518 4.692 4.170 0.006 0.000 0.293 182 I C 0.542 176.710 176.117 0.084 0.000 0.987 182 I CA -0.133 61.263 61.300 0.160 0.000 1.185 182 I CB 2.062 40.178 38.000 0.192 0.000 1.341 182 I HN 0.694 nan 8.210 nan 0.000 0.455 183 A N 8.393 131.256 122.820 0.070 0.000 2.511 183 A HA 0.666 4.990 4.320 0.006 0.000 0.340 183 A C -2.578 175.027 177.584 0.035 0.000 1.396 183 A CA -1.574 50.486 52.037 0.038 0.000 0.887 183 A CB -0.277 18.734 19.000 0.019 0.000 1.145 183 A HN 0.322 nan 8.150 nan 0.000 0.497 184 P HA 0.254 nan 4.420 nan 0.000 0.269 184 P C 0.906 178.214 177.300 0.013 0.000 1.215 184 P CA 0.299 63.427 63.100 0.047 0.000 0.780 184 P CB 1.198 32.945 31.700 0.078 0.000 0.898 185 G N 1.088 109.876 108.800 -0.020 0.000 3.137 185 G HA2 0.275 4.239 3.960 0.006 0.000 0.163 185 G HA3 0.275 4.239 3.960 0.006 0.000 0.163 185 G C -0.889 173.994 174.900 -0.029 0.000 1.602 185 G CA -0.217 44.787 45.100 -0.159 0.000 1.067 185 G HN 0.319 nan 8.290 nan 0.000 0.568 186 F N 1.401 121.438 119.950 0.145 0.000 2.368 186 F HA 0.452 4.984 4.527 0.007 0.000 0.362 186 F C 0.113 176.014 175.800 0.169 0.000 1.137 186 F CA -1.408 56.689 58.000 0.161 0.000 1.161 186 F CB 0.669 39.856 39.000 0.313 0.000 1.265 186 F HN -0.132 nan 8.300 nan 0.000 0.530 187 I N 2.799 123.517 120.570 0.247 0.000 2.377 187 I HA 0.313 4.486 4.170 0.006 0.000 0.293 187 I C 1.279 177.425 176.117 0.047 0.000 0.987 187 I CA -0.599 60.791 61.300 0.149 0.000 1.185 187 I CB 1.100 39.164 38.000 0.107 0.000 1.341 187 I HN 0.588 nan 8.210 nan 0.000 0.455 188 A N 5.173 128.022 122.820 0.050 0.000 1.873 188 A HA -0.220 4.103 4.320 0.006 0.000 0.218 188 A C 2.061 179.616 177.584 -0.048 0.000 1.193 188 A CA 2.851 54.872 52.037 -0.027 0.000 0.629 188 A CB -1.038 17.987 19.000 0.041 0.000 0.826 188 A HN 0.815 nan 8.150 nan 0.000 0.447 189 T N -2.230 112.318 114.554 -0.010 0.000 2.915 189 T HA -0.109 4.245 4.350 0.006 0.000 0.269 189 T C 1.378 176.064 174.700 -0.025 0.000 1.071 189 T CA 1.503 63.594 62.100 -0.015 0.000 1.132 189 T CB -0.441 68.429 68.868 0.002 0.000 0.878 189 T HN 0.440 nan 8.240 nan 0.000 0.479 190 D N 0.943 121.334 120.400 -0.015 0.000 2.350 190 D HA 0.058 4.702 4.640 0.006 0.000 0.216 190 D C 1.048 177.309 176.300 -0.064 0.000 0.968 190 D CA 0.597 54.589 54.000 -0.014 0.000 0.894 190 D CB -0.264 40.554 40.800 0.031 0.000 0.909 190 D HN 0.442 nan 8.370 nan 0.000 0.520 191 M N -0.859 118.674 119.600 -0.113 0.000 2.869 191 M HA 0.164 4.648 4.480 0.006 0.000 0.353 191 M C 1.074 177.282 176.300 -0.153 0.000 1.224 191 M CA -0.155 55.036 55.300 -0.181 0.000 0.917 191 M CB 1.090 33.494 32.600 -0.327 0.000 1.322 191 M HN -0.252 nan 8.290 nan 0.000 0.516 192 T N 0.092 114.586 114.554 -0.101 0.000 2.788 192 T HA -0.176 4.177 4.350 0.006 0.000 0.268 192 T C 1.345 175.995 174.700 -0.083 0.000 1.044 192 T CA 1.941 63.994 62.100 -0.078 0.000 1.139 192 T CB -0.169 68.668 68.868 -0.052 0.000 0.867 192 T HN 0.556 nan 8.240 nan 0.000 0.454 193 D N 1.348 121.694 120.400 -0.091 0.000 2.421 193 D HA -0.162 4.481 4.640 0.006 0.000 0.195 193 D C 0.399 176.636 176.300 -0.106 0.000 1.022 193 D CA 1.261 55.203 54.000 -0.097 0.000 0.871 193 D CB -0.518 40.212 40.800 -0.118 0.000 1.026 193 D HN 0.200 nan 8.370 nan 0.000 0.462 194 V N 1.380 121.208 119.914 -0.142 0.000 2.530 194 V HA 0.143 4.267 4.120 0.006 0.000 0.282 194 V C 0.969 176.988 176.094 -0.125 0.000 1.048 194 V CA -0.350 61.863 62.300 -0.145 0.000 0.997 194 V CB 1.637 33.338 31.823 -0.203 0.000 0.987 194 V HN 0.307 nan 8.190 nan 0.000 0.477 195 L N 1.988 123.157 121.223 -0.090 0.000 2.840 195 L HA 0.291 4.635 4.340 0.006 0.000 0.249 195 L C 0.662 177.501 176.870 -0.052 0.000 1.119 195 L CA 0.377 55.177 54.840 -0.068 0.000 0.930 195 L CB 0.088 42.117 42.059 -0.050 0.000 1.295 195 L HN 0.751 nan 8.230 nan 0.000 0.534 196 D N 1.190 121.557 120.400 -0.055 0.000 2.363 196 D HA -0.021 4.623 4.640 0.006 0.000 0.263 196 D C 1.111 177.391 176.300 -0.033 0.000 1.258 196 D CA 0.436 54.413 54.000 -0.039 0.000 0.907 196 D CB 0.842 41.618 40.800 -0.040 0.000 1.107 196 D HN 0.156 nan 8.370 nan 0.000 0.495 197 E N 2.546 122.737 120.200 -0.015 0.000 2.478 197 E HA -0.138 4.216 4.350 0.006 0.000 0.198 197 E C 1.231 177.836 176.600 0.007 0.000 1.046 197 E CA -0.002 56.399 56.400 0.002 0.000 0.870 197 E CB 0.146 29.851 29.700 0.010 0.000 0.818 197 E HN 0.442 nan 8.360 nan 0.000 0.527 198 N N 1.338 120.036 118.700 -0.003 0.000 2.092 198 N HA -0.097 4.647 4.740 0.006 0.000 0.189 198 N C 1.726 177.236 175.510 -0.001 0.000 1.040 198 N CA 1.073 54.123 53.050 0.000 0.000 0.845 198 N CB 0.049 38.534 38.487 -0.004 0.000 1.017 198 N HN 0.152 nan 8.380 nan 0.000 0.426 199 I N 0.802 121.361 120.570 -0.018 0.000 2.394 199 I HA -0.178 3.995 4.170 0.006 0.000 0.251 199 I C 2.472 178.569 176.117 -0.033 0.000 1.136 199 I CA 0.782 62.063 61.300 -0.031 0.000 1.425 199 I CB -0.190 37.772 38.000 -0.063 0.000 1.079 199 I HN 0.129 nan 8.210 nan 0.000 0.425 200 K N 1.385 121.771 120.400 -0.023 0.000 2.025 200 K HA -0.123 4.201 4.320 0.006 0.000 0.207 200 K C 2.251 178.943 176.600 0.154 0.000 1.049 200 K CA 1.477 57.778 56.287 0.023 0.000 0.933 200 K CB -0.126 32.378 32.500 0.008 0.000 0.714 200 K HN 0.288 nan 8.250 nan 0.000 0.438 201 A N 0.944 123.820 122.820 0.093 0.000 1.969 201 A HA -0.117 4.207 4.320 0.006 0.000 0.218 201 A C 1.793 179.414 177.584 0.061 0.000 1.169 201 A CA 1.269 53.352 52.037 0.076 0.000 0.635 201 A CB -0.307 18.719 19.000 0.043 0.000 0.810 201 A HN 0.259 nan 8.150 nan 0.000 0.445 202 E N -0.183 120.049 120.200 0.054 0.000 2.106 202 E HA -0.144 4.210 4.350 0.006 0.000 0.192 202 E C 1.969 178.626 176.600 0.094 0.000 0.984 202 E CA 1.131 57.564 56.400 0.056 0.000 0.806 202 E CB -0.410 29.315 29.700 0.041 0.000 0.750 202 E HN 0.734 nan 8.360 nan 0.000 0.458 203 M N -0.088 119.581 119.600 0.116 0.000 2.159 203 M HA -0.166 4.317 4.480 0.006 0.000 0.263 203 M C 2.206 178.663 176.300 0.262 0.000 1.063 203 M CA 0.907 56.345 55.300 0.230 0.000 1.110 203 M CB -0.181 32.441 32.600 0.037 0.000 1.374 203 M HN 0.052 nan 8.290 nan 0.000 0.411 204 L N 0.433 121.717 121.223 0.101 0.000 2.093 204 L HA -0.124 4.220 4.340 0.006 0.000 0.208 204 L C 2.195 179.035 176.870 -0.050 0.000 1.085 204 L CA 1.797 56.563 54.840 -0.123 0.000 0.755 204 L CB -0.493 41.419 42.059 -0.245 0.000 0.904 204 L HN 0.148 nan 8.230 nan 0.000 0.435 205 K N -1.076 119.327 120.400 0.004 0.000 2.152 205 K HA -0.156 4.168 4.320 0.006 0.000 0.206 205 K C 1.749 178.364 176.600 0.025 0.000 1.048 205 K CA 0.902 57.195 56.287 0.009 0.000 0.933 205 K CB -0.221 32.292 32.500 0.022 0.000 0.721 205 K HN 0.189 nan 8.250 nan 0.000 0.447 206 L N 0.708 121.970 121.223 0.065 0.000 2.465 206 L HA 0.009 4.353 4.340 0.006 0.000 0.224 206 L C 0.757 177.647 176.870 0.032 0.000 1.145 206 L CA 1.121 56.003 54.840 0.069 0.000 0.834 206 L CB -0.222 41.920 42.059 0.139 0.000 0.944 206 L HN 0.062 nan 8.230 nan 0.000 0.451 207 I N -0.018 120.561 120.570 0.014 0.000 2.328 207 I HA 0.171 4.344 4.170 0.006 0.000 0.287 207 I C -1.293 174.804 176.117 -0.034 0.000 1.012 207 I CA -1.593 59.696 61.300 -0.017 0.000 1.195 207 I CB 1.425 39.406 38.000 -0.032 0.000 1.350 207 I HN -0.120 nan 8.210 nan 0.000 0.464 208 P HA -0.199 nan 4.420 nan 0.000 0.216 208 P C 1.496 178.776 177.300 -0.035 0.000 1.150 208 P CA 1.050 64.133 63.100 -0.028 0.000 0.837 208 P CB 0.291 31.978 31.700 -0.022 0.000 0.786 209 A N 0.196 122.994 122.820 -0.038 0.000 2.070 209 A HA 0.156 4.479 4.320 0.006 0.000 0.220 209 A C 1.485 179.033 177.584 -0.060 0.000 1.159 209 A CA 1.392 53.404 52.037 -0.042 0.000 0.656 209 A CB -1.427 17.552 19.000 -0.035 0.000 0.800 209 A HN 0.215 nan 8.150 nan 0.000 0.453 210 A N -1.800 120.971 122.820 -0.082 0.000 2.925 210 A HA -0.145 4.179 4.320 0.006 0.000 0.265 210 A C 0.236 177.719 177.584 -0.169 0.000 1.419 210 A CA 1.495 53.465 52.037 -0.113 0.000 0.807 210 A CB -2.446 16.509 19.000 -0.075 0.000 1.043 210 A HN 1.773 nan 8.150 nan 0.000 0.600 211 Q N -2.026 117.647 119.800 -0.211 0.000 2.527 211 Q HA 0.733 5.077 4.340 0.006 0.000 0.280 211 Q C -0.609 175.248 176.000 -0.238 0.000 0.977 211 Q CA -1.085 54.568 55.803 -0.249 0.000 0.837 211 Q CB 0.801 29.485 28.738 -0.091 0.000 1.454 211 Q HN 0.524 nan 8.270 nan 0.000 0.387 212 F N 0.757 120.745 119.950 0.063 0.000 2.406 212 F HA 0.563 5.094 4.527 0.006 0.000 0.327 212 F C 1.449 177.286 175.800 0.060 0.000 1.153 212 F CA 0.560 58.612 58.000 0.086 0.000 1.218 212 F CB 0.813 39.864 39.000 0.084 0.000 1.215 212 F HN 0.765 nan 8.300 nan 0.000 0.570 213 G N 0.504 109.471 108.800 0.278 0.000 2.588 213 G HA2 0.462 4.426 3.960 0.006 0.000 0.281 213 G HA3 0.462 4.426 3.960 0.006 0.000 0.281 213 G C -1.122 173.857 174.900 0.133 0.000 1.236 213 G CA -0.602 44.590 45.100 0.153 0.000 0.969 213 G HN 0.721 nan 8.290 nan 0.000 0.504 214 E N -1.538 118.713 120.200 0.085 0.000 2.336 214 E HA 0.590 4.944 4.350 0.006 0.000 0.267 214 E C 0.822 177.453 176.600 0.051 0.000 0.906 214 E CA -0.473 55.966 56.400 0.064 0.000 0.781 214 E CB 1.789 31.519 29.700 0.050 0.000 1.261 214 E HN 0.400 nan 8.360 nan 0.000 0.436 215 A N 1.349 124.194 122.820 0.043 0.000 1.940 215 A HA -0.278 4.046 4.320 0.006 0.000 0.219 215 A C 2.091 179.696 177.584 0.034 0.000 1.176 215 A CA 2.092 54.153 52.037 0.039 0.000 0.631 215 A CB -0.714 18.305 19.000 0.031 0.000 0.814 215 A HN 0.652 nan 8.150 nan 0.000 0.446 216 Q N 0.275 120.092 119.800 0.027 0.000 2.226 216 Q HA -0.164 4.179 4.340 0.006 0.000 0.204 216 Q C 1.250 177.260 176.000 0.016 0.000 0.975 216 Q CA 1.854 57.669 55.803 0.020 0.000 0.866 216 Q CB -0.361 28.385 28.738 0.015 0.000 0.915 216 Q HN 0.651 nan 8.270 nan 0.000 0.440 217 D N -0.435 119.977 120.400 0.020 0.000 2.117 217 D HA -0.149 4.494 4.640 0.006 0.000 0.197 217 D C 1.589 177.897 176.300 0.014 0.000 0.987 217 D CA 1.014 55.021 54.000 0.012 0.000 0.829 217 D CB 0.024 40.836 40.800 0.020 0.000 0.961 217 D HN 0.303 nan 8.370 nan 0.000 0.460 218 I N 1.237 121.825 120.570 0.031 0.000 2.286 218 I HA -0.126 4.048 4.170 0.006 0.000 0.245 218 I C 2.572 178.715 176.117 0.044 0.000 1.104 218 I CA 0.481 61.807 61.300 0.043 0.000 1.397 218 I CB -1.485 36.548 38.000 0.056 0.000 1.072 218 I HN -0.139 nan 8.210 nan 0.000 0.417 219 A N 1.522 124.364 122.820 0.037 0.000 1.892 219 A HA -0.255 4.069 4.320 0.006 0.000 0.218 219 A C 2.138 179.740 177.584 0.030 0.000 1.188 219 A CA 2.126 54.185 52.037 0.036 0.000 0.631 219 A CB -0.872 18.144 19.000 0.027 0.000 0.822 219 A HN 0.410 nan 8.150 nan 0.000 0.447 220 N N 0.350 119.058 118.700 0.013 0.000 2.061 220 N HA -0.178 4.566 4.740 0.006 0.000 0.193 220 N C 1.840 177.347 175.510 -0.005 0.000 1.030 220 N CA 1.875 54.924 53.050 -0.002 0.000 0.856 220 N CB -0.621 37.850 38.487 -0.027 0.000 1.023 220 N HN 0.510 nan 8.380 nan 0.000 0.424 221 A N 0.372 123.180 122.820 -0.019 0.000 1.897 221 A HA -0.021 4.303 4.320 0.006 0.000 0.215 221 A C 2.535 180.129 177.584 0.017 0.000 1.181 221 A CA 1.068 53.072 52.037 -0.056 0.000 0.620 221 A CB -0.669 18.305 19.000 -0.043 0.000 0.821 221 A HN 0.105 nan 8.150 nan 0.000 0.443 222 V N -0.227 119.744 119.914 0.095 0.000 2.295 222 V HA -0.231 3.893 4.120 0.006 0.000 0.246 222 V C 2.743 178.917 176.094 0.132 0.000 1.049 222 V CA 2.516 64.912 62.300 0.160 0.000 1.024 222 V CB -1.196 30.697 31.823 0.116 0.000 0.648 222 V HN 0.589 nan 8.190 nan 0.000 0.447 223 T N 0.045 114.650 114.554 0.086 0.000 2.788 223 T HA -0.188 4.166 4.350 0.006 0.000 0.268 223 T C 1.650 176.400 174.700 0.084 0.000 1.044 223 T CA 1.852 63.994 62.100 0.069 0.000 1.139 223 T CB -0.384 68.514 68.868 0.050 0.000 0.867 223 T HN 0.485 nan 8.240 nan 0.000 0.454 224 F N 1.084 120.982 119.950 -0.087 0.000 2.134 224 F HA -0.007 4.523 4.527 0.006 0.000 0.299 224 F C 1.715 177.477 175.800 -0.065 0.000 1.097 224 F CA 1.056 58.973 58.000 -0.138 0.000 1.264 224 F CB -0.629 38.199 39.000 -0.286 0.000 1.001 224 F HN 0.191 nan 8.300 nan 0.000 0.479 225 F N 0.043 119.930 119.950 -0.106 0.000 2.234 225 F HA -0.081 4.450 4.527 0.006 0.000 0.299 225 F C 2.513 178.216 175.800 -0.161 0.000 1.087 225 F CA 0.498 58.379 58.000 -0.198 0.000 1.340 225 F CB -0.605 38.375 39.000 -0.034 0.000 1.031 225 F HN 0.078 nan 8.300 nan 0.000 0.500 226 A N -0.304 122.570 122.820 0.091 0.000 2.168 226 A HA -0.050 4.274 4.320 0.006 0.000 0.215 226 A C 1.297 178.866 177.584 -0.025 0.000 1.152 226 A CA 0.748 52.802 52.037 0.029 0.000 0.716 226 A CB -0.781 18.238 19.000 0.032 0.000 0.794 226 A HN 0.293 nan 8.150 nan 0.000 0.465 227 S N -0.573 115.090 115.700 -0.061 0.000 2.610 227 S HA 0.266 4.740 4.470 0.006 0.000 0.273 227 S C 0.204 174.753 174.600 -0.086 0.000 1.274 227 S CA -0.247 57.909 58.200 -0.073 0.000 1.023 227 S CB 0.969 64.125 63.200 -0.074 0.000 0.962 227 S HN 0.242 nan 8.310 nan 0.000 0.523 228 D N 1.309 121.671 120.400 -0.063 0.000 2.218 228 D HA -0.082 4.561 4.640 0.006 0.000 0.204 228 D C 1.810 178.083 176.300 -0.045 0.000 0.976 228 D CA 1.372 55.343 54.000 -0.048 0.000 0.853 228 D CB -0.231 40.546 40.800 -0.038 0.000 0.939 228 D HN 0.654 nan 8.370 nan 0.000 0.481 229 Q N -0.030 119.735 119.800 -0.059 0.000 2.172 229 Q HA -0.022 4.322 4.340 0.006 0.000 0.200 229 Q C 1.709 177.665 176.000 -0.074 0.000 0.964 229 Q CA 0.914 56.691 55.803 -0.043 0.000 0.855 229 Q CB -0.082 28.649 28.738 -0.013 0.000 0.918 229 Q HN 0.205 nan 8.270 nan 0.000 0.444 230 S N 0.556 116.138 115.700 -0.196 0.000 2.803 230 S HA -0.002 4.472 4.470 0.006 0.000 0.228 230 S C 1.278 175.848 174.600 -0.050 0.000 0.953 230 S CA -0.172 57.885 58.200 -0.237 0.000 0.983 230 S CB -0.275 62.553 63.200 -0.620 0.000 0.784 230 S HN 0.407 nan 8.310 nan 0.000 0.498 231 K N -0.240 120.161 120.400 0.002 0.000 2.218 231 K HA -0.195 4.129 4.320 0.006 0.000 0.205 231 K C 1.193 177.870 176.600 0.128 0.000 1.046 231 K CA 1.258 57.576 56.287 0.051 0.000 0.933 231 K CB -0.566 31.970 32.500 0.059 0.000 0.728 231 K HN 0.507 nan 8.250 nan 0.000 0.454 232 Y N 1.616 121.912 120.300 -0.007 0.000 2.470 232 Y HA 0.349 4.900 4.550 0.002 0.000 0.284 232 Y C -0.133 175.780 175.900 0.021 0.000 1.188 232 Y CA -1.171 56.935 58.100 0.009 0.000 1.269 232 Y CB 0.261 38.732 38.460 0.018 0.000 1.094 232 Y HN -0.067 nan 8.280 nan 0.000 0.518 233 I N 0.458 121.037 120.570 0.016 0.000 2.355 233 I HA 0.324 4.498 4.170 0.006 0.000 0.288 233 I C -0.055 176.001 176.117 -0.101 0.000 0.999 233 I CA -0.360 60.933 61.300 -0.012 0.000 1.163 233 I CB 1.633 39.726 38.000 0.156 0.000 1.316 233 I HN -0.148 nan 8.210 nan 0.000 0.454 234 T N 3.491 117.955 114.554 -0.149 0.000 2.982 234 T HA 0.552 4.906 4.350 0.006 0.000 0.321 234 T C 0.397 175.006 174.700 -0.151 0.000 1.229 234 T CA 0.323 62.325 62.100 -0.165 0.000 1.044 234 T CB 1.527 70.312 68.868 -0.138 0.000 1.184 234 T HN 0.966 nan 8.240 nan 0.000 0.477 235 G N 2.714 111.420 108.800 -0.157 0.000 2.148 235 G HA2 -0.172 3.792 3.960 0.006 0.000 0.254 235 G HA3 -0.172 3.792 3.960 0.006 0.000 0.254 235 G C -0.058 174.774 174.900 -0.112 0.000 0.981 235 G CA 0.160 45.188 45.100 -0.120 0.000 0.670 235 G HN 0.711 nan 8.290 nan 0.000 0.528 236 Q N 0.136 119.846 119.800 -0.150 0.000 2.205 236 Q HA 0.677 5.020 4.340 0.006 0.000 0.249 236 Q C -0.149 175.794 176.000 -0.095 0.000 0.948 236 Q CA -0.050 55.699 55.803 -0.090 0.000 0.895 236 Q CB 1.548 30.269 28.738 -0.027 0.000 1.249 236 Q HN 0.211 nan 8.270 nan 0.000 0.458 237 T N 1.841 116.391 114.554 -0.008 0.000 2.809 237 T HA 0.455 4.809 4.350 0.006 0.000 0.284 237 T C -0.826 173.936 174.700 0.103 0.000 0.992 237 T CA -0.523 61.594 62.100 0.029 0.000 0.957 237 T CB 0.764 69.638 68.868 0.010 0.000 0.942 237 T HN 0.264 nan 8.240 nan 0.000 0.439 238 L N 4.395 125.729 121.223 0.185 0.000 2.305 238 L HA 0.544 4.888 4.340 0.006 0.000 0.284 238 L C -0.665 176.272 176.870 0.112 0.000 1.013 238 L CA -0.617 54.335 54.840 0.187 0.000 0.819 238 L CB 0.884 43.123 42.059 0.301 0.000 1.227 238 L HN 0.413 nan 8.230 nan 0.000 0.417 239 N N 4.226 122.962 118.700 0.060 0.000 2.430 239 N HA 0.254 4.998 4.740 0.006 0.000 0.265 239 N C -0.907 174.613 175.510 0.016 0.000 1.100 239 N CA -0.155 52.911 53.050 0.027 0.000 0.961 239 N CB 1.570 40.059 38.487 0.003 0.000 1.075 239 N HN 0.364 nan 8.380 nan 0.000 0.478 240 V N 2.727 122.651 119.914 0.017 0.000 2.257 240 V HA 0.231 4.355 4.120 0.006 0.000 0.269 240 V C -0.052 176.043 176.094 0.001 0.000 1.040 240 V CA -0.511 61.793 62.300 0.007 0.000 0.813 240 V CB 0.543 32.377 31.823 0.018 0.000 1.065 240 V HN 0.733 nan 8.190 nan 0.000 0.457 241 D N 2.080 122.471 120.400 -0.015 0.000 2.583 241 D HA 0.142 4.786 4.640 0.006 0.000 0.282 241 D C 1.185 177.466 176.300 -0.032 0.000 1.485 241 D CA 0.363 54.341 54.000 -0.036 0.000 0.834 241 D CB 0.105 40.856 40.800 -0.081 0.000 1.258 241 D HN 0.681 nan 8.370 nan 0.000 0.470 242 G N 0.402 109.192 108.800 -0.017 0.000 2.187 242 G HA2 -0.014 3.950 3.960 0.006 0.000 0.261 242 G HA3 -0.014 3.950 3.960 0.006 0.000 0.261 242 G C 1.257 176.140 174.900 -0.028 0.000 1.000 242 G CA 0.850 45.938 45.100 -0.020 0.000 0.718 242 G HN 1.525 nan 8.290 nan 0.000 0.519 243 G N -1.415 107.366 108.800 -0.031 0.000 2.141 243 G HA2 -0.227 3.737 3.960 0.006 0.000 0.231 243 G HA3 -0.227 3.737 3.960 0.006 0.000 0.231 243 G C 0.981 175.860 174.900 -0.034 0.000 0.984 243 G CA 1.308 46.390 45.100 -0.029 0.000 0.660 243 G HN 1.306 nan 8.290 nan 0.000 0.525 244 M N -0.190 119.379 119.600 -0.051 0.000 2.099 244 M HA 0.154 4.637 4.480 0.006 0.000 0.262 244 M C 0.653 176.920 176.300 -0.055 0.000 1.067 244 M CA 1.833 57.094 55.300 -0.064 0.000 1.124 244 M CB 0.186 32.707 32.600 -0.133 0.000 1.353 244 M HN 0.135 nan 8.290 nan 0.000 0.410 245 V N 1.928 121.808 119.914 -0.057 0.000 2.326 245 V HA 0.353 4.477 4.120 0.006 0.000 0.281 245 V C -0.239 175.841 176.094 -0.023 0.000 1.015 245 V CA -0.347 61.930 62.300 -0.038 0.000 0.823 245 V CB 1.059 32.856 31.823 -0.043 0.000 1.009 245 V HN 0.365 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.591 119.600 -0.015 0.000 2.572 246 M HA 0.000 4.484 4.480 0.006 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411