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 1ijf_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKEKSHINVV VIGHVDSGKS TTTGHLIYKC GGIDKRTIEK FEKEAAELGK DATA SEQUENCE GSFKYAWVLD KLKAERERGI TIDIALWKFE TPKYQVTVID APGHRDFIKN DATA SEQUENCE MITGTSQADC AILIIAGGVG EFEAGISKDG QTREHALLAF TLGVRQLIVA DATA SEQUENCE VNKMDSVKWD ESRFQEIVKE TSNFIKKVGY NPKTVPFVPI SGWNGDNMIE DATA SEQUENCE ATTNAPWYKG WEKETKAGVV KGKTLLEAID AIEQPSRPTD KPLRLPLQDV DATA SEQUENCE YKIGGIGTVP VGRVETGVIK PGMVVTFAPA GVTTEVKSVE MHHEQLEQGV DATA SEQUENCE PGDNVGFNVK NVSVKEIRRG NVCGDAKNDP PKGCASFNAT VIVLNHPGQI DATA SEQUENCE SAGYSPVLDC HTAHIACRFD ELLEKNDRRS GKKLEDHPKF LKSGDAALVK DATA SEQUENCE FVPSKPMCVE AFSEYPPLGR FAVRDMRQTV AVGVIKSVDK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.103 45.100 0.004 0.000 0.502 3 K N 1.018 121.413 120.400 -0.009 0.000 2.202 3 K HA 0.303 4.624 4.320 0.002 0.000 0.264 3 K C 0.243 176.828 176.600 -0.025 0.000 1.010 3 K CA -0.437 55.839 56.287 -0.018 0.000 0.940 3 K CB 1.194 33.678 32.500 -0.027 0.000 0.983 3 K HN 0.464 nan 8.250 nan 0.000 0.475 4 E N 2.482 122.666 120.200 -0.027 0.000 2.344 4 E HA 0.035 4.387 4.350 0.002 0.000 0.270 4 E C -1.166 175.398 176.600 -0.061 0.000 1.021 4 E CA -0.174 56.207 56.400 -0.032 0.000 0.887 4 E CB 0.737 30.425 29.700 -0.020 0.000 0.997 4 E HN 0.248 nan 8.360 nan 0.000 0.429 5 K N 1.652 121.999 120.400 -0.089 0.000 2.208 5 K HA 0.402 4.723 4.320 0.002 0.000 0.247 5 K C -1.021 175.468 176.600 -0.185 0.000 0.953 5 K CA -0.584 55.622 56.287 -0.135 0.000 0.837 5 K CB 2.070 34.487 32.500 -0.139 0.000 1.131 5 K HN 0.387 nan 8.250 nan 0.000 0.431 6 S N 0.674 116.316 115.700 -0.096 0.000 2.672 6 S HA 0.338 4.809 4.470 0.002 0.000 0.276 6 S C -0.836 173.739 174.600 -0.042 0.000 1.207 6 S CA -0.720 57.479 58.200 -0.001 0.000 1.002 6 S CB 0.377 63.684 63.200 0.179 0.000 0.998 6 S HN 0.465 nan 8.310 nan 0.000 0.542 7 H N 0.624 119.766 119.070 0.120 0.000 2.459 7 H HA 0.653 5.210 4.556 0.002 0.000 0.332 7 H C 0.024 175.316 175.328 -0.061 0.000 1.094 7 H CA -0.590 55.480 56.048 0.036 0.000 1.224 7 H CB 0.756 30.523 29.762 0.008 0.000 1.449 7 H HN 0.507 nan 8.280 nan 0.000 0.484 8 I N -0.595 119.941 120.570 -0.057 0.000 2.969 8 I HA 0.555 4.726 4.170 0.002 0.000 0.307 8 I C -0.978 175.063 176.117 -0.127 0.000 1.149 8 I CA -1.242 59.944 61.300 -0.190 0.000 1.008 8 I CB 2.549 40.247 38.000 -0.502 0.000 1.232 8 I HN 0.356 nan 8.210 nan 0.000 0.435 9 N N 2.617 121.256 118.700 -0.101 0.000 2.362 9 N HA 0.683 5.425 4.740 0.002 0.000 0.298 9 N C -1.212 174.268 175.510 -0.049 0.000 1.048 9 N CA -0.437 52.579 53.050 -0.056 0.000 0.858 9 N CB 2.785 41.257 38.487 -0.025 0.000 1.218 9 N HN 0.456 nan 8.380 nan 0.000 0.488 10 V N 1.222 121.127 119.914 -0.015 0.000 2.709 10 V HA 0.443 4.564 4.120 0.002 0.000 0.308 10 V C -0.575 175.556 176.094 0.062 0.000 1.062 10 V CA -0.870 61.442 62.300 0.020 0.000 0.901 10 V CB 2.572 34.419 31.823 0.041 0.000 1.003 10 V HN 0.354 nan 8.190 nan 0.000 0.425 11 V N 5.747 125.700 119.914 0.065 0.000 2.540 11 V HA 0.647 4.769 4.120 0.002 0.000 0.302 11 V C -0.717 175.423 176.094 0.078 0.000 1.035 11 V CA -0.286 62.061 62.300 0.078 0.000 0.873 11 V CB 2.134 34.011 31.823 0.089 0.000 0.992 11 V HN 0.643 nan 8.190 nan 0.000 0.428 12 V N 8.361 128.324 119.914 0.081 0.000 2.370 12 V HA 0.530 4.651 4.120 0.002 0.000 0.279 12 V C 0.107 176.256 176.094 0.091 0.000 1.029 12 V CA -0.348 62.004 62.300 0.086 0.000 0.870 12 V CB 1.128 33.012 31.823 0.102 0.000 0.984 12 V HN 0.820 nan 8.190 nan 0.000 0.451 13 I N 1.853 122.494 120.570 0.117 0.000 2.846 13 I HA 1.117 5.288 4.170 0.002 0.000 0.307 13 I C 0.140 176.356 176.117 0.164 0.000 1.053 13 I CA -0.658 60.751 61.300 0.182 0.000 1.050 13 I CB 2.504 40.656 38.000 0.254 0.000 1.239 13 I HN 0.757 nan 8.210 nan 0.000 0.439 14 G N 1.373 110.281 108.800 0.180 0.000 2.340 14 G HA2 0.121 4.082 3.960 0.002 0.000 0.300 14 G HA3 0.121 4.082 3.960 0.002 0.000 0.300 14 G C -1.791 173.190 174.900 0.134 0.000 1.488 14 G CA -0.843 44.344 45.100 0.144 0.000 0.878 14 G HN 1.048 nan 8.290 nan 0.000 0.618 15 H N 0.203 119.282 119.070 0.015 0.000 2.852 15 H HA 0.160 4.717 4.556 0.002 0.000 0.362 15 H C 2.142 177.477 175.328 0.011 0.000 1.122 15 H CA 0.894 56.937 56.048 -0.008 0.000 1.419 15 H CB 1.643 31.374 29.762 -0.052 0.000 1.401 15 H HN 0.795 nan 8.280 nan 0.000 0.609 16 V N 0.822 120.426 119.914 -0.517 0.000 2.660 16 V HA -0.187 3.934 4.120 0.002 0.000 0.257 16 V C 0.914 176.983 176.094 -0.041 0.000 1.088 16 V CA 2.118 64.264 62.300 -0.257 0.000 1.106 16 V CB -0.192 31.441 31.823 -0.318 0.000 0.686 16 V HN 0.623 nan 8.190 nan 0.000 0.481 17 D N 0.472 120.967 120.400 0.157 0.000 2.369 17 D HA 0.098 4.739 4.640 0.002 0.000 0.211 17 D C 2.264 178.657 176.300 0.155 0.000 1.077 17 D CA 1.053 55.163 54.000 0.184 0.000 0.842 17 D CB 0.608 41.549 40.800 0.235 0.000 0.947 17 D HN 0.731 nan 8.370 nan 0.000 0.509 18 S N -0.032 115.767 115.700 0.164 0.000 2.474 18 S HA 0.024 4.495 4.470 0.002 0.000 0.235 18 S C 1.838 176.498 174.600 0.100 0.000 0.997 18 S CA 0.904 59.176 58.200 0.121 0.000 0.949 18 S CB -0.290 62.984 63.200 0.123 0.000 0.766 18 S HN 0.263 nan 8.310 nan 0.000 0.517 19 G N 2.394 111.254 108.800 0.100 0.000 2.147 19 G HA2 -0.355 3.606 3.960 0.002 0.000 0.244 19 G HA3 -0.355 3.606 3.960 0.002 0.000 0.244 19 G C 0.634 175.596 174.900 0.105 0.000 1.005 19 G CA 0.567 45.732 45.100 0.108 0.000 0.713 19 G HN 0.803 nan 8.290 nan 0.000 0.515 20 K N -0.554 119.904 120.400 0.096 0.000 2.211 20 K HA 0.100 4.422 4.320 0.002 0.000 0.203 20 K C 2.169 178.830 176.600 0.100 0.000 1.050 20 K CA 1.629 57.972 56.287 0.094 0.000 0.945 20 K CB -0.197 32.358 32.500 0.093 0.000 0.732 20 K HN 0.235 nan 8.250 nan 0.000 0.451 21 S N 0.909 116.670 115.700 0.102 0.000 2.387 21 S HA -0.062 4.409 4.470 0.002 0.000 0.226 21 S C 1.816 176.479 174.600 0.105 0.000 1.026 21 S CA 1.492 59.761 58.200 0.114 0.000 0.972 21 S CB -0.197 63.068 63.200 0.108 0.000 0.814 21 S HN 0.440 nan 8.310 nan 0.000 0.477 22 T N 1.968 116.589 114.554 0.112 0.000 2.777 22 T HA -0.065 4.286 4.350 0.002 0.000 0.266 22 T C 2.060 176.829 174.700 0.116 0.000 1.040 22 T CA 1.582 63.755 62.100 0.122 0.000 1.141 22 T CB -0.579 68.395 68.868 0.178 0.000 0.868 22 T HN 0.401 nan 8.240 nan 0.000 0.444 23 T N 1.842 116.455 114.554 0.099 0.000 2.708 23 T HA -0.114 4.238 4.350 0.002 0.000 0.266 23 T C 2.273 177.002 174.700 0.048 0.000 1.037 23 T CA 1.701 63.837 62.100 0.061 0.000 1.146 23 T CB -0.676 68.222 68.868 0.051 0.000 0.865 23 T HN 0.389 nan 8.240 nan 0.000 0.435 24 T N 1.077 115.670 114.554 0.065 0.000 2.821 24 T HA 0.004 4.356 4.350 0.002 0.000 0.267 24 T C 2.282 176.989 174.700 0.012 0.000 1.046 24 T CA 1.171 63.304 62.100 0.056 0.000 1.139 24 T CB -0.817 68.138 68.868 0.146 0.000 0.871 24 T HN 0.508 nan 8.240 nan 0.000 0.454 25 G N 1.033 109.848 108.800 0.025 0.000 2.440 25 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 25 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 25 G C 1.410 176.309 174.900 -0.001 0.000 1.154 25 G CA 0.819 45.893 45.100 -0.044 0.000 0.767 25 G HN 0.516 nan 8.290 nan 0.000 0.552 26 H N 0.798 119.836 119.070 -0.052 0.000 2.321 26 H HA 0.033 4.591 4.556 0.002 0.000 0.300 26 H C 2.640 177.859 175.328 -0.182 0.000 1.087 26 H CA 1.441 57.440 56.048 -0.082 0.000 1.319 26 H CB -0.193 29.527 29.762 -0.070 0.000 1.379 26 H HN 0.300 nan 8.280 nan 0.000 0.501 27 L N 0.120 121.303 121.223 -0.066 0.000 2.046 27 L HA -0.189 4.153 4.340 0.002 0.000 0.208 27 L C 2.874 179.503 176.870 -0.401 0.000 1.077 27 L CA 1.121 55.742 54.840 -0.366 0.000 0.747 27 L CB -0.372 41.227 42.059 -0.766 0.000 0.896 27 L HN 0.221 nan 8.230 nan 0.000 0.432 28 I N -1.659 118.758 120.570 -0.256 0.000 2.315 28 I HA -0.311 3.860 4.170 0.002 0.000 0.248 28 I C 2.570 178.660 176.117 -0.044 0.000 1.117 28 I CA 1.028 62.277 61.300 -0.085 0.000 1.404 28 I CB -0.394 37.531 38.000 -0.125 0.000 1.071 28 I HN 0.224 nan 8.210 nan 0.000 0.419 29 Y N 2.417 122.561 120.300 -0.259 0.000 2.114 29 Y HA -0.199 4.353 4.550 0.002 0.000 0.284 29 Y C 2.251 177.969 175.900 -0.302 0.000 1.143 29 Y CA 1.539 59.468 58.100 -0.285 0.000 1.135 29 Y CB -0.240 38.002 38.460 -0.363 0.000 0.980 29 Y HN 0.014 nan 8.280 nan 0.000 0.499 30 K N -1.209 119.011 120.400 -0.300 0.000 2.400 30 K HA 0.099 4.421 4.320 0.002 0.000 0.194 30 K C 1.439 177.956 176.600 -0.138 0.000 1.033 30 K CA 0.816 56.882 56.287 -0.367 0.000 1.021 30 K CB -0.487 31.669 32.500 -0.573 0.000 0.808 30 K HN 0.355 nan 8.250 nan 0.000 0.505 31 C N -0.506 118.761 119.300 -0.055 0.000 3.642 31 C HA 0.428 4.890 4.460 0.002 0.000 0.305 31 C C 1.122 176.208 174.990 0.159 0.000 1.492 31 C CA -0.594 58.465 59.018 0.069 0.000 1.809 31 C CB 0.197 28.017 27.740 0.134 0.000 2.639 31 C HN 0.391 nan 8.230 nan 0.000 0.672 32 G N -0.372 108.500 108.800 0.120 0.000 3.176 32 G HA2 0.589 4.551 3.960 0.002 0.000 0.272 32 G HA3 0.589 4.551 3.960 0.002 0.000 0.272 32 G C -0.780 174.162 174.900 0.070 0.000 1.349 32 G CA 0.058 45.240 45.100 0.137 0.000 0.953 32 G HN 0.313 nan 8.290 nan 0.000 0.559 33 G N 0.204 109.037 108.800 0.056 0.000 4.370 33 G HA2 0.466 4.427 3.960 0.002 0.000 0.295 33 G HA3 0.466 4.427 3.960 0.002 0.000 0.295 33 G C -0.673 174.228 174.900 0.002 0.000 1.312 33 G CA -0.180 44.936 45.100 0.026 0.000 0.845 33 G HN 0.357 nan 8.290 nan 0.000 0.531 34 I N 0.822 121.358 120.570 -0.057 0.000 2.378 34 I HA 0.338 4.510 4.170 0.002 0.000 0.291 34 I C 0.008 176.044 176.117 -0.134 0.000 0.992 34 I CA -0.560 60.681 61.300 -0.097 0.000 1.154 34 I CB 1.474 39.325 38.000 -0.247 0.000 1.315 34 I HN 0.262 nan 8.210 nan 0.000 0.448 35 D N 4.354 124.711 120.400 -0.072 0.000 2.751 35 D HA -0.175 4.466 4.640 0.002 0.000 0.233 35 D C 1.303 177.545 176.300 -0.097 0.000 1.149 35 D CA 0.569 54.526 54.000 -0.072 0.000 0.682 35 D CB -0.130 40.617 40.800 -0.088 0.000 1.068 35 D HN 0.492 nan 8.370 nan 0.000 0.429 36 K N -0.031 120.323 120.400 -0.077 0.000 2.209 36 K HA -0.088 4.234 4.320 0.002 0.000 0.204 36 K C 1.976 178.533 176.600 -0.072 0.000 1.048 36 K CA 0.600 56.842 56.287 -0.076 0.000 0.940 36 K CB 0.106 32.586 32.500 -0.034 0.000 0.729 36 K HN 0.264 nan 8.250 nan 0.000 0.451 37 R N -0.102 120.360 120.500 -0.063 0.000 2.115 37 R HA -0.008 4.333 4.340 0.002 0.000 0.230 37 R C 2.113 178.341 176.300 -0.120 0.000 1.111 37 R CA 1.049 57.105 56.100 -0.074 0.000 0.976 37 R CB -0.978 29.288 30.300 -0.058 0.000 0.870 37 R HN 0.176 nan 8.270 nan 0.000 0.445 38 T N 1.903 116.386 114.554 -0.117 0.000 2.857 38 T HA 0.031 4.383 4.350 0.002 0.000 0.266 38 T C 1.924 176.543 174.700 -0.134 0.000 1.048 38 T CA 0.555 62.562 62.100 -0.154 0.000 1.139 38 T CB 0.006 68.848 68.868 -0.043 0.000 0.874 38 T HN 0.003 nan 8.240 nan 0.000 0.455 39 I N 1.657 122.158 120.570 -0.115 0.000 2.163 39 I HA -0.147 4.024 4.170 0.002 0.000 0.243 39 I C 2.416 178.477 176.117 -0.093 0.000 1.085 39 I CA 1.665 62.875 61.300 -0.149 0.000 1.347 39 I CB -0.981 36.829 38.000 -0.316 0.000 1.044 39 I HN 0.400 nan 8.210 nan 0.000 0.408 40 E N 0.542 120.685 120.200 -0.094 0.000 2.110 40 E HA -0.265 4.086 4.350 0.002 0.000 0.193 40 E C 2.186 178.712 176.600 -0.123 0.000 0.988 40 E CA 1.255 57.611 56.400 -0.073 0.000 0.804 40 E CB -0.122 29.547 29.700 -0.052 0.000 0.745 40 E HN 0.385 nan 8.360 nan 0.000 0.458 41 K N 0.276 120.542 120.400 -0.222 0.000 2.057 41 K HA -0.155 4.166 4.320 0.002 0.000 0.207 41 K C 1.621 178.033 176.600 -0.314 0.000 1.049 41 K CA 1.273 57.361 56.287 -0.331 0.000 0.931 41 K CB -0.061 32.109 32.500 -0.550 0.000 0.714 41 K HN 0.026 nan 8.250 nan 0.000 0.440 42 F N 1.646 121.564 119.950 -0.054 0.000 2.367 42 F HA 0.033 4.561 4.527 0.002 0.000 0.298 42 F C 1.993 177.766 175.800 -0.045 0.000 1.094 42 F CA 0.782 58.789 58.000 0.010 0.000 1.409 42 F CB -0.170 38.816 39.000 -0.022 0.000 1.064 42 F HN 0.125 nan 8.300 nan 0.000 0.528 43 E N 0.226 120.372 120.200 -0.091 0.000 2.106 43 E HA -0.221 4.131 4.350 0.002 0.000 0.192 43 E C 2.151 178.560 176.600 -0.318 0.000 0.984 43 E CA 0.999 57.078 56.400 -0.535 0.000 0.806 43 E CB -0.115 29.337 29.700 -0.414 0.000 0.750 43 E HN 0.336 nan 8.360 nan 0.000 0.458 44 K N 1.278 121.611 120.400 -0.112 0.000 2.062 44 K HA -0.172 4.149 4.320 0.002 0.000 0.205 44 K C 2.099 178.693 176.600 -0.011 0.000 1.051 44 K CA 1.106 57.368 56.287 -0.043 0.000 0.941 44 K CB 0.081 32.561 32.500 -0.033 0.000 0.719 44 K HN -0.008 nan 8.250 nan 0.000 0.440 45 E N 0.191 120.416 120.200 0.042 0.000 2.110 45 E HA -0.181 4.170 4.350 0.002 0.000 0.193 45 E C 1.620 178.267 176.600 0.078 0.000 0.988 45 E CA 0.924 57.398 56.400 0.124 0.000 0.804 45 E CB -0.117 29.759 29.700 0.293 0.000 0.745 45 E HN 0.431 nan 8.360 nan 0.000 0.458 46 A N 0.991 123.794 122.820 -0.028 0.000 2.139 46 A HA -0.144 4.177 4.320 0.002 0.000 0.221 46 A C 2.281 179.735 177.584 -0.217 0.000 1.159 46 A CA 1.482 53.293 52.037 -0.376 0.000 0.662 46 A CB -0.637 18.068 19.000 -0.492 0.000 0.796 46 A HN 0.415 nan 8.150 nan 0.000 0.463 47 A N 0.901 123.677 122.820 -0.072 0.000 2.024 47 A HA -0.201 4.120 4.320 0.002 0.000 0.220 47 A C 1.929 179.486 177.584 -0.045 0.000 1.164 47 A CA 1.612 53.631 52.037 -0.030 0.000 0.643 47 A CB -0.581 18.422 19.000 0.004 0.000 0.806 47 A HN 0.847 nan 8.150 nan 0.000 0.451 48 E N 0.327 120.501 120.200 -0.043 0.000 2.265 48 E HA -0.154 4.197 4.350 0.002 0.000 0.196 48 E C 1.610 178.183 176.600 -0.045 0.000 0.996 48 E CA 1.139 57.528 56.400 -0.019 0.000 0.832 48 E CB -0.511 29.206 29.700 0.029 0.000 0.756 48 E HN 0.645 nan 8.360 nan 0.000 0.491 49 L N 0.153 121.302 121.223 -0.123 0.000 2.291 49 L HA 0.102 4.443 4.340 0.002 0.000 0.214 49 L C 1.658 178.480 176.870 -0.079 0.000 1.120 49 L CA 0.930 55.691 54.840 -0.131 0.000 0.799 49 L CB -0.198 41.686 42.059 -0.292 0.000 0.925 49 L HN 0.388 nan 8.230 nan 0.000 0.446 50 G N -1.074 107.685 108.800 -0.068 0.000 3.331 50 G HA2 0.135 4.096 3.960 0.002 0.000 0.153 50 G HA3 0.135 4.096 3.960 0.002 0.000 0.153 50 G C -0.118 174.764 174.900 -0.030 0.000 1.216 50 G CA -0.339 44.736 45.100 -0.042 0.000 1.426 50 G HN -0.137 nan 8.290 nan 0.000 0.705 51 K N 0.789 121.172 120.400 -0.028 0.000 2.469 51 K HA 0.442 4.764 4.320 0.002 0.000 0.204 51 K C 0.993 177.587 176.600 -0.010 0.000 1.047 51 K CA 0.599 56.876 56.287 -0.017 0.000 1.072 51 K CB 1.867 34.358 32.500 -0.016 0.000 0.863 51 K HN 1.105 nan 8.250 nan 0.000 0.530 52 G N 0.446 109.241 108.800 -0.007 0.000 3.006 52 G HA2 -0.185 3.776 3.960 0.002 0.000 0.195 52 G HA3 -0.185 3.776 3.960 0.002 0.000 0.195 52 G C 0.080 175.017 174.900 0.062 0.000 1.034 52 G CA -0.510 44.609 45.100 0.030 0.000 0.807 52 G HN 0.153 nan 8.290 nan 0.000 0.469 53 S N 1.116 116.804 115.700 -0.021 0.000 2.572 53 S HA 0.631 5.103 4.470 0.002 0.000 0.279 53 S C -0.321 174.256 174.600 -0.038 0.000 1.341 53 S CA 0.756 58.895 58.200 -0.102 0.000 1.043 53 S CB 0.356 63.477 63.200 -0.133 0.000 0.887 53 S HN 1.236 nan 8.310 nan 0.000 0.516 54 F N -0.813 119.028 119.950 -0.182 0.000 2.654 54 F HA 0.650 5.179 4.527 0.002 0.000 0.308 54 F C -0.949 174.711 175.800 -0.233 0.000 1.108 54 F CA -1.296 56.573 58.000 -0.217 0.000 0.957 54 F CB 1.113 40.010 39.000 -0.170 0.000 1.309 54 F HN 0.137 nan 8.300 nan 0.000 0.446 55 K N 1.945 122.369 120.400 0.038 0.000 2.130 55 K HA 0.223 4.544 4.320 0.002 0.000 0.268 55 K C -0.021 176.631 176.600 0.086 0.000 0.983 55 K CA -0.694 55.504 56.287 -0.147 0.000 0.893 55 K CB 1.480 33.850 32.500 -0.216 0.000 1.066 55 K HN 0.779 nan 8.250 nan 0.000 0.450 56 Y N 0.909 121.224 120.300 0.024 0.000 2.207 56 Y HA -0.230 4.322 4.550 0.002 0.000 0.287 56 Y C 2.237 178.184 175.900 0.077 0.000 1.156 56 Y CA 1.453 59.620 58.100 0.112 0.000 1.182 56 Y CB -0.800 37.513 38.460 -0.246 0.000 0.979 56 Y HN 0.779 nan 8.280 nan 0.000 0.521 57 A N -0.947 121.799 122.820 -0.124 0.000 1.972 57 A HA -0.236 4.085 4.320 0.002 0.000 0.219 57 A C 2.103 179.642 177.584 -0.074 0.000 1.169 57 A CA 1.455 53.273 52.037 -0.364 0.000 0.635 57 A CB -1.339 16.732 19.000 -1.549 0.000 0.810 57 A HN 0.696 nan 8.150 nan 0.000 0.446 58 W N 0.309 121.523 121.300 -0.145 0.000 2.381 58 W HA -0.142 4.519 4.660 0.002 0.000 0.301 58 W C 1.977 178.476 176.519 -0.033 0.000 1.205 58 W CA 2.062 59.408 57.345 0.002 0.000 1.285 58 W CB -0.168 29.327 29.460 0.058 0.000 1.133 58 W HN 0.097 nan 8.180 nan 0.000 0.521 59 V N 1.120 121.235 119.914 0.335 0.000 2.343 59 V HA -0.318 3.804 4.120 0.002 0.000 0.247 59 V C 2.271 178.284 176.094 -0.135 0.000 1.051 59 V CA 1.893 64.266 62.300 0.122 0.000 1.036 59 V CB -0.967 31.036 31.823 0.301 0.000 0.654 59 V HN 0.226 nan 8.190 nan 0.000 0.451 60 L N 0.122 121.322 121.223 -0.037 0.000 2.083 60 L HA -0.219 4.123 4.340 0.002 0.000 0.209 60 L C 2.353 179.116 176.870 -0.178 0.000 1.083 60 L CA 2.135 56.913 54.840 -0.103 0.000 0.752 60 L CB -0.644 41.416 42.059 0.000 0.000 0.899 60 L HN 0.447 nan 8.230 nan 0.000 0.433 61 D N -0.079 120.194 120.400 -0.211 0.000 2.117 61 D HA -0.197 4.445 4.640 0.002 0.000 0.197 61 D C 2.127 178.163 176.300 -0.440 0.000 0.987 61 D CA 1.177 55.020 54.000 -0.261 0.000 0.829 61 D CB 0.240 40.890 40.800 -0.249 0.000 0.961 61 D HN -0.013 nan 8.370 nan 0.000 0.460 62 K N 0.014 119.972 120.400 -0.737 0.000 2.155 62 K HA -0.062 4.260 4.320 0.002 0.000 0.203 62 K C 2.104 178.212 176.600 -0.819 0.000 1.052 62 K CA 0.343 55.969 56.287 -1.102 0.000 0.948 62 K CB -0.705 30.575 32.500 -2.032 0.000 0.728 62 K HN 0.276 nan 8.250 nan 0.000 0.448 63 L N 2.079 123.012 121.223 -0.483 0.000 2.046 63 L HA -0.114 4.228 4.340 0.002 0.000 0.208 63 L C 2.343 179.144 176.870 -0.114 0.000 1.077 63 L CA 1.861 56.607 54.840 -0.157 0.000 0.747 63 L CB -0.472 41.497 42.059 -0.150 0.000 0.896 63 L HN 0.091 nan 8.230 nan 0.000 0.432 64 K N -0.434 119.879 120.400 -0.145 0.000 2.026 64 K HA -0.162 4.159 4.320 0.002 0.000 0.208 64 K C 1.991 178.553 176.600 -0.064 0.000 1.048 64 K CA 1.471 57.716 56.287 -0.071 0.000 0.929 64 K CB -0.313 32.149 32.500 -0.063 0.000 0.713 64 K HN 0.435 nan 8.250 nan 0.000 0.439 65 A N 0.881 123.625 122.820 -0.128 0.000 1.933 65 A HA -0.190 4.131 4.320 0.002 0.000 0.218 65 A C 1.966 179.528 177.584 -0.037 0.000 1.175 65 A CA 1.869 53.848 52.037 -0.096 0.000 0.628 65 A CB -0.527 18.377 19.000 -0.160 0.000 0.814 65 A HN 0.543 nan 8.150 nan 0.000 0.444 66 E N -0.081 120.110 120.200 -0.015 0.000 2.106 66 E HA -0.129 4.223 4.350 0.002 0.000 0.192 66 E C 2.186 178.818 176.600 0.054 0.000 0.984 66 E CA 1.217 57.662 56.400 0.076 0.000 0.806 66 E CB -0.134 29.688 29.700 0.203 0.000 0.750 66 E HN 0.589 nan 8.360 nan 0.000 0.458 67 R N 0.135 120.661 120.500 0.043 0.000 2.075 67 R HA -0.080 4.262 4.340 0.002 0.000 0.232 67 R C 2.275 178.604 176.300 0.047 0.000 1.126 67 R CA 1.490 57.625 56.100 0.058 0.000 0.963 67 R CB -0.170 30.180 30.300 0.083 0.000 0.858 67 R HN 0.274 nan 8.270 nan 0.000 0.435 68 E N 0.221 120.439 120.200 0.030 0.000 2.204 68 E HA -0.184 4.168 4.350 0.002 0.000 0.195 68 E C 1.868 178.481 176.600 0.023 0.000 0.990 68 E CA 0.921 57.335 56.400 0.024 0.000 0.821 68 E CB 0.031 29.737 29.700 0.009 0.000 0.750 68 E HN 0.263 nan 8.360 nan 0.000 0.477 69 R N -0.671 119.844 120.500 0.025 0.000 2.276 69 R HA 0.002 4.344 4.340 0.002 0.000 0.203 69 R C 1.282 177.598 176.300 0.027 0.000 1.017 69 R CA 0.574 56.689 56.100 0.025 0.000 1.010 69 R CB 0.222 30.540 30.300 0.030 0.000 0.900 69 R HN 0.243 nan 8.270 nan 0.000 0.469 70 G N 1.608 110.427 108.800 0.032 0.000 2.143 70 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 70 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 70 G C 0.578 175.496 174.900 0.030 0.000 0.991 70 G CA 0.460 45.579 45.100 0.031 0.000 0.689 70 G HN 0.517 nan 8.290 nan 0.000 0.522 71 I N -1.235 119.355 120.570 0.033 0.000 4.018 71 I HA 0.329 4.500 4.170 0.002 0.000 0.337 71 I C 0.997 177.130 176.117 0.026 0.000 1.327 71 I CA 0.359 61.674 61.300 0.026 0.000 1.100 71 I CB -0.051 37.962 38.000 0.022 0.000 1.025 71 I HN 0.165 nan 8.210 nan 0.000 0.396 72 T N -1.066 113.511 114.554 0.038 0.000 2.828 72 T HA 0.357 4.709 4.350 0.002 0.000 0.290 72 T C 1.156 175.878 174.700 0.038 0.000 1.019 72 T CA -0.539 61.583 62.100 0.037 0.000 1.031 72 T CB 2.061 70.961 68.868 0.052 0.000 1.001 72 T HN 0.054 nan 8.240 nan 0.000 0.531 73 I N -0.265 120.324 120.570 0.032 0.000 2.731 73 I HA 0.135 4.306 4.170 0.002 0.000 0.260 73 I C 0.527 176.676 176.117 0.054 0.000 1.138 73 I CA 0.291 61.612 61.300 0.035 0.000 1.461 73 I CB -1.014 37.000 38.000 0.023 0.000 1.128 73 I HN 0.610 nan 8.210 nan 0.000 0.438 74 D N 2.263 122.705 120.400 0.070 0.000 2.372 74 D HA 0.224 4.866 4.640 0.002 0.000 0.243 74 D C 0.712 177.096 176.300 0.139 0.000 1.121 74 D CA -0.061 54.001 54.000 0.103 0.000 0.898 74 D CB 1.159 42.028 40.800 0.114 0.000 1.202 74 D HN 0.157 nan 8.370 nan 0.000 0.428 75 I N -1.747 118.897 120.570 0.123 0.000 3.378 75 I HA 0.291 4.463 4.170 0.002 0.000 0.284 75 I C 1.052 177.251 176.117 0.135 0.000 1.157 75 I CA -0.680 60.675 61.300 0.093 0.000 1.193 75 I CB 0.585 38.609 38.000 0.040 0.000 1.461 75 I HN 0.248 nan 8.210 nan 0.000 0.674 76 A N 2.338 125.141 122.820 -0.028 0.000 2.259 76 A HA 0.219 4.540 4.320 0.002 0.000 0.208 76 A C 0.711 177.992 177.584 -0.505 0.000 1.201 76 A CA 0.034 51.877 52.037 -0.324 0.000 0.824 76 A CB -0.766 18.015 19.000 -0.365 0.000 0.838 76 A HN 0.584 nan 8.150 nan 0.000 0.485 77 L N 1.126 122.275 121.223 -0.125 0.000 2.295 77 L HA 0.435 4.776 4.340 0.002 0.000 0.288 77 L C -1.122 175.883 176.870 0.226 0.000 1.079 77 L CA -0.579 54.241 54.840 -0.033 0.000 0.830 77 L CB -0.205 41.863 42.059 0.014 0.000 1.200 77 L HN 0.296 nan 8.230 nan 0.000 0.438 78 W N 5.637 126.962 121.300 0.042 0.000 2.469 78 W HA 0.592 5.253 4.660 0.002 0.000 0.320 78 W C -0.257 176.313 176.519 0.084 0.000 1.086 78 W CA -1.100 56.287 57.345 0.070 0.000 1.211 78 W CB 1.035 30.547 29.460 0.087 0.000 1.298 78 W HN 0.422 nan 8.180 nan 0.000 0.525 79 K N 2.554 123.145 120.400 0.317 0.000 2.482 79 K HA 0.722 5.044 4.320 0.002 0.000 0.257 79 K C -1.119 175.628 176.600 0.246 0.000 0.969 79 K CA -0.850 55.549 56.287 0.188 0.000 0.842 79 K CB 2.917 35.489 32.500 0.120 0.000 1.359 79 K HN 0.306 nan 8.250 nan 0.000 0.441 80 F N -1.661 118.352 119.950 0.106 0.000 2.711 80 F HA 0.543 5.071 4.527 0.003 0.000 0.313 80 F C -1.097 174.755 175.800 0.087 0.000 1.141 80 F CA -1.062 56.986 58.000 0.079 0.000 0.941 80 F CB 1.390 40.429 39.000 0.066 0.000 1.349 80 F HN 0.317 nan 8.300 nan 0.000 0.464 81 E N 0.706 121.076 120.200 0.283 0.000 2.221 81 E HA 0.565 4.916 4.350 0.002 0.000 0.268 81 E C -0.904 175.856 176.600 0.268 0.000 0.933 81 E CA -0.972 55.524 56.400 0.161 0.000 0.809 81 E CB 2.461 32.230 29.700 0.114 0.000 1.190 81 E HN 0.818 nan 8.360 nan 0.000 0.406 82 T N -1.811 112.852 114.554 0.180 0.000 2.910 82 T HA 0.338 4.689 4.350 0.002 0.000 0.287 82 T C -2.239 172.510 174.700 0.082 0.000 1.050 82 T CA -2.044 60.166 62.100 0.184 0.000 1.011 82 T CB 1.529 70.538 68.868 0.235 0.000 1.195 82 T HN 0.008 nan 8.240 nan 0.000 0.540 83 P HA -0.051 nan 4.420 nan 0.000 0.216 83 P C 1.121 178.374 177.300 -0.077 0.000 1.153 83 P CA 1.396 64.494 63.100 -0.003 0.000 0.858 83 P CB 0.112 31.815 31.700 0.006 0.000 0.789 84 K N -3.428 116.863 120.400 -0.181 0.000 2.276 84 K HA 0.084 4.405 4.320 0.002 0.000 0.198 84 K C 0.159 176.499 176.600 -0.433 0.000 1.052 84 K CA 0.575 56.615 56.287 -0.412 0.000 0.984 84 K CB 0.208 32.275 32.500 -0.723 0.000 0.836 84 K HN 0.158 nan 8.250 nan 0.000 0.490 85 Y N 0.721 120.995 120.300 -0.044 0.000 2.562 85 Y HA 0.304 4.855 4.550 0.002 0.000 0.343 85 Y C -0.408 175.415 175.900 -0.129 0.000 1.025 85 Y CA -1.383 56.658 58.100 -0.097 0.000 1.082 85 Y CB 1.472 39.885 38.460 -0.080 0.000 1.264 85 Y HN -0.176 nan 8.280 nan 0.000 0.478 86 Q N 1.618 121.422 119.800 0.006 0.000 2.368 86 Q HA 0.589 4.931 4.340 0.002 0.000 0.256 86 Q C -1.684 174.276 176.000 -0.067 0.000 0.980 86 Q CA -0.524 55.247 55.803 -0.053 0.000 0.887 86 Q CB 0.916 29.608 28.738 -0.076 0.000 1.221 86 Q HN 0.568 nan 8.270 nan 0.000 0.458 87 V N 3.811 123.565 119.914 -0.266 0.000 2.394 87 V HA 0.300 4.421 4.120 0.002 0.000 0.282 87 V C 0.040 175.963 176.094 -0.286 0.000 1.031 87 V CA -0.538 61.521 62.300 -0.403 0.000 0.881 87 V CB 1.648 32.921 31.823 -0.918 0.000 0.982 87 V HN 0.757 nan 8.190 nan 0.000 0.451 88 T N 4.957 119.445 114.554 -0.111 0.000 2.743 88 T HA 0.470 4.821 4.350 0.002 0.000 0.293 88 T C -0.385 174.324 174.700 0.014 0.000 0.945 88 T CA -0.038 62.054 62.100 -0.013 0.000 1.030 88 T CB 1.341 70.214 68.868 0.008 0.000 0.912 88 T HN 0.478 nan 8.240 nan 0.000 0.483 89 V N 5.618 125.602 119.914 0.116 0.000 2.680 89 V HA 0.679 4.801 4.120 0.002 0.000 0.309 89 V C -1.107 175.083 176.094 0.159 0.000 1.052 89 V CA -1.004 61.403 62.300 0.180 0.000 0.908 89 V CB 1.567 33.615 31.823 0.375 0.000 1.001 89 V HN 0.832 nan 8.190 nan 0.000 0.431 90 I N 4.843 125.474 120.570 0.102 0.000 2.418 90 I HA 0.366 4.538 4.170 0.002 0.000 0.287 90 I C -0.898 175.231 176.117 0.020 0.000 1.008 90 I CA -0.540 60.765 61.300 0.009 0.000 1.104 90 I CB 1.793 39.789 38.000 -0.006 0.000 1.264 90 I HN 0.559 nan 8.210 nan 0.000 0.438 91 D N 6.893 127.302 120.400 0.016 0.000 2.435 91 D HA 0.246 4.887 4.640 0.002 0.000 0.230 91 D C 0.327 176.540 176.300 -0.144 0.000 1.215 91 D CA -0.106 53.912 54.000 0.029 0.000 0.947 91 D CB 0.797 41.687 40.800 0.149 0.000 1.048 91 D HN 0.590 nan 8.370 nan 0.000 0.512 92 A N 5.148 127.861 122.820 -0.179 0.000 2.580 92 A HA 0.202 4.524 4.320 0.002 0.000 0.244 92 A C -1.999 175.338 177.584 -0.411 0.000 1.045 92 A CA -0.657 51.099 52.037 -0.468 0.000 0.761 92 A CB -0.262 18.579 19.000 -0.265 0.000 0.962 92 A HN 0.473 nan 8.150 nan 0.000 0.512 93 P HA 0.183 nan 4.420 nan 0.000 0.270 93 P C 1.121 178.405 177.300 -0.027 0.000 1.223 93 P CA 0.412 63.331 63.100 -0.302 0.000 0.785 93 P CB 0.659 32.161 31.700 -0.329 0.000 0.923 94 G N -0.431 108.404 108.800 0.057 0.000 2.939 94 G HA2 -0.078 3.883 3.960 0.002 0.000 0.210 94 G HA3 -0.078 3.883 3.960 0.002 0.000 0.210 94 G C 0.471 175.458 174.900 0.144 0.000 1.160 94 G CA 0.327 45.490 45.100 0.105 0.000 0.770 94 G HN 0.558 nan 8.290 nan 0.000 0.543 95 H N 1.260 120.378 119.070 0.079 0.000 3.034 95 H HA 0.113 4.670 4.556 0.002 0.000 0.324 95 H C 1.316 176.744 175.328 0.168 0.000 1.015 95 H CA 0.002 56.110 56.048 0.100 0.000 1.429 95 H CB 0.886 30.696 29.762 0.081 0.000 1.429 95 H HN 0.002 nan 8.280 nan 0.000 0.585 96 R N 2.980 123.667 120.500 0.312 0.000 2.189 96 R HA -0.084 4.257 4.340 0.002 0.000 0.223 96 R C 0.800 177.305 176.300 0.342 0.000 1.092 96 R CA 0.614 56.886 56.100 0.286 0.000 0.989 96 R CB 0.083 30.467 30.300 0.140 0.000 0.876 96 R HN 0.632 nan 8.270 nan 0.000 0.457 97 D N -0.183 120.519 120.400 0.503 0.000 2.363 97 D HA -0.082 4.559 4.640 0.002 0.000 0.220 97 D C 1.279 177.652 176.300 0.120 0.000 0.994 97 D CA 0.259 54.365 54.000 0.175 0.000 0.890 97 D CB -0.180 40.605 40.800 -0.024 0.000 0.906 97 D HN 0.106 nan 8.370 nan 0.000 0.530 98 F N 1.353 121.346 119.950 0.071 0.000 2.325 98 F HA -0.097 4.431 4.527 0.002 0.000 0.299 98 F C 1.797 177.622 175.800 0.041 0.000 1.090 98 F CA 0.510 58.526 58.000 0.026 0.000 1.392 98 F CB 0.038 39.069 39.000 0.052 0.000 1.053 98 F HN -0.181 nan 8.300 nan 0.000 0.521 99 I N 0.931 121.480 120.570 -0.034 0.000 2.163 99 I HA -0.323 3.848 4.170 0.002 0.000 0.243 99 I C 2.469 178.465 176.117 -0.201 0.000 1.085 99 I CA 1.580 62.804 61.300 -0.126 0.000 1.347 99 I CB -1.533 36.498 38.000 0.051 0.000 1.044 99 I HN 0.214 nan 8.210 nan 0.000 0.408 100 K N 1.026 121.361 120.400 -0.107 0.000 2.057 100 K HA -0.238 4.084 4.320 0.002 0.000 0.207 100 K C 1.971 178.479 176.600 -0.153 0.000 1.049 100 K CA 1.882 58.117 56.287 -0.086 0.000 0.931 100 K CB -0.136 32.352 32.500 -0.021 0.000 0.714 100 K HN 0.174 nan 8.250 nan 0.000 0.440 101 N N 0.599 119.172 118.700 -0.212 0.000 2.166 101 N HA -0.177 4.564 4.740 0.002 0.000 0.186 101 N C 1.762 177.058 175.510 -0.356 0.000 1.019 101 N CA 1.361 54.279 53.050 -0.220 0.000 0.856 101 N CB -0.056 38.358 38.487 -0.121 0.000 0.993 101 N HN 0.246 nan 8.380 nan 0.000 0.426 102 M N -0.551 118.639 119.600 -0.683 0.000 2.229 102 M HA -0.040 4.442 4.480 0.002 0.000 0.264 102 M C 1.402 177.541 176.300 -0.268 0.000 1.063 102 M CA 1.273 56.206 55.300 -0.611 0.000 1.114 102 M CB 0.024 32.123 32.600 -0.835 0.000 1.387 102 M HN 0.211 nan 8.290 nan 0.000 0.420 103 I N -0.721 119.722 120.570 -0.211 0.000 2.339 103 I HA -0.174 3.997 4.170 0.002 0.000 0.245 103 I C 2.130 178.211 176.117 -0.061 0.000 1.096 103 I CA 1.646 62.877 61.300 -0.115 0.000 1.408 103 I CB -0.283 37.658 38.000 -0.099 0.000 1.092 103 I HN 0.404 nan 8.210 nan 0.000 0.423 104 T N -2.066 112.454 114.554 -0.057 0.000 3.023 104 T HA 0.275 4.626 4.350 0.002 0.000 0.253 104 T C 1.019 175.709 174.700 -0.016 0.000 1.038 104 T CA -0.047 62.045 62.100 -0.014 0.000 0.962 104 T CB -0.309 68.559 68.868 -0.000 0.000 1.018 104 T HN 0.209 nan 8.240 nan 0.000 0.521 105 G N 2.139 110.910 108.800 -0.048 0.000 2.667 105 G HA2 0.426 4.387 3.960 0.002 0.000 0.250 105 G HA3 0.426 4.387 3.960 0.002 0.000 0.250 105 G C 0.374 175.265 174.900 -0.015 0.000 1.212 105 G CA 0.030 45.111 45.100 -0.033 0.000 0.874 105 G HN 0.561 nan 8.290 nan 0.000 0.561 106 T N -2.455 112.093 114.554 -0.010 0.000 2.732 106 T HA 0.382 4.734 4.350 0.002 0.000 0.287 106 T C 0.912 175.606 174.700 -0.009 0.000 0.993 106 T CA 0.859 62.955 62.100 -0.008 0.000 0.966 106 T CB 0.713 69.575 68.868 -0.011 0.000 1.047 106 T HN 2.264 nan 8.240 nan 0.000 0.527 107 S N -1.460 114.232 115.700 -0.012 0.000 3.527 107 S HA -0.207 4.264 4.470 0.002 0.000 0.409 107 S C -0.316 174.283 174.600 -0.002 0.000 0.900 107 S CA 0.695 58.888 58.200 -0.011 0.000 1.320 107 S CB -2.254 60.941 63.200 -0.009 0.000 0.915 107 S HN 1.123 nan 8.310 nan 0.000 0.575 108 Q N 1.345 121.144 119.800 -0.002 0.000 2.340 108 Q HA 0.705 5.047 4.340 0.002 0.000 0.249 108 Q C 0.516 176.521 176.000 0.008 0.000 0.957 108 Q CA 0.495 56.302 55.803 0.006 0.000 0.882 108 Q CB 1.149 29.897 28.738 0.017 0.000 1.235 108 Q HN 1.173 nan 8.270 nan 0.000 0.439 109 A N 2.956 125.787 122.820 0.019 0.000 2.425 109 A HA 0.077 4.398 4.320 0.002 0.000 0.249 109 A C -0.003 177.587 177.584 0.009 0.000 1.084 109 A CA -0.127 51.920 52.037 0.017 0.000 0.781 109 A CB 0.245 19.267 19.000 0.037 0.000 1.019 109 A HN 0.950 nan 8.150 nan 0.000 0.490 110 D N -0.112 120.278 120.400 -0.017 0.000 2.271 110 D HA 0.085 4.727 4.640 0.002 0.000 0.206 110 D C 0.044 176.336 176.300 -0.012 0.000 0.967 110 D CA 0.952 54.935 54.000 -0.028 0.000 0.867 110 D CB 0.409 41.160 40.800 -0.082 0.000 0.960 110 D HN 0.466 nan 8.370 nan 0.000 0.509 111 C N 0.409 119.703 119.300 -0.011 0.000 2.985 111 C HA 0.710 5.171 4.460 0.002 0.000 0.332 111 C C -1.204 173.792 174.990 0.011 0.000 1.164 111 C CA -0.536 58.481 59.018 -0.002 0.000 1.347 111 C CB 1.085 28.805 27.740 -0.033 0.000 1.764 111 C HN 0.222 nan 8.230 nan 0.000 0.489 112 A N 4.882 127.705 122.820 0.006 0.000 2.337 112 A HA 0.880 5.202 4.320 0.002 0.000 0.329 112 A C -0.957 176.606 177.584 -0.034 0.000 1.146 112 A CA -0.494 51.549 52.037 0.010 0.000 0.800 112 A CB 0.636 19.654 19.000 0.029 0.000 1.220 112 A HN 0.841 nan 8.150 nan 0.000 0.472 113 I N 2.493 123.062 120.570 -0.001 0.000 2.382 113 I HA 0.236 4.407 4.170 0.002 0.000 0.286 113 I C -0.979 175.144 176.117 0.009 0.000 1.002 113 I CA -0.654 60.635 61.300 -0.018 0.000 1.135 113 I CB 1.691 39.701 38.000 0.016 0.000 1.288 113 I HN 0.542 nan 8.210 nan 0.000 0.448 114 L N 8.555 129.768 121.223 -0.016 0.000 2.257 114 L HA 0.483 4.824 4.340 0.002 0.000 0.290 114 L C -0.549 176.353 176.870 0.054 0.000 1.044 114 L CA -0.079 54.785 54.840 0.041 0.000 0.810 114 L CB 0.489 42.575 42.059 0.045 0.000 1.193 114 L HN 0.308 nan 8.230 nan 0.000 0.425 115 I N 6.637 127.254 120.570 0.079 0.000 2.331 115 I HA 0.313 4.484 4.170 0.002 0.000 0.292 115 I C -0.115 176.060 176.117 0.096 0.000 0.998 115 I CA -0.389 60.962 61.300 0.084 0.000 1.267 115 I CB 1.147 39.197 38.000 0.084 0.000 1.386 115 I HN 0.419 nan 8.210 nan 0.000 0.476 116 I N 5.107 125.743 120.570 0.111 0.000 2.406 116 I HA 0.402 4.573 4.170 0.002 0.000 0.290 116 I C 0.597 176.792 176.117 0.131 0.000 0.999 116 I CA -0.779 60.601 61.300 0.133 0.000 1.124 116 I CB 1.565 39.692 38.000 0.213 0.000 1.289 116 I HN 0.549 nan 8.210 nan 0.000 0.441 117 A N 4.222 127.111 122.820 0.116 0.000 2.409 117 A HA 0.515 4.837 4.320 0.002 0.000 0.262 117 A C 1.231 178.885 177.584 0.117 0.000 1.113 117 A CA 0.150 52.240 52.037 0.089 0.000 0.790 117 A CB 0.304 19.340 19.000 0.060 0.000 1.046 117 A HN 0.969 nan 8.150 nan 0.000 0.496 118 G N 2.316 111.139 108.800 0.037 0.000 2.712 118 G HA2 0.326 4.287 3.960 0.002 0.000 0.212 118 G HA3 0.326 4.287 3.960 0.002 0.000 0.212 118 G C 0.868 175.749 174.900 -0.032 0.000 1.142 118 G CA 0.618 45.706 45.100 -0.019 0.000 0.789 118 G HN 1.136 nan 8.290 nan 0.000 0.535 119 G N -0.318 108.478 108.800 -0.006 0.000 2.794 119 G HA2 0.200 4.161 3.960 0.002 0.000 0.249 119 G HA3 0.200 4.161 3.960 0.002 0.000 0.249 119 G C 1.068 175.974 174.900 0.011 0.000 1.236 119 G CA 0.078 45.172 45.100 -0.010 0.000 0.880 119 G HN 0.035 nan 8.290 nan 0.000 0.586 120 V N 0.899 120.813 119.914 -0.000 0.000 2.407 120 V HA 0.026 4.148 4.120 0.002 0.000 0.245 120 V C 2.722 178.833 176.094 0.027 0.000 1.041 120 V CA 2.365 64.671 62.300 0.011 0.000 1.040 120 V CB -0.300 31.519 31.823 -0.006 0.000 0.671 120 V HN 0.840 nan 8.190 nan 0.000 0.455 121 G N -1.444 107.358 108.800 0.004 0.000 2.986 121 G HA2 0.002 3.963 3.960 0.002 0.000 0.213 121 G HA3 0.002 3.963 3.960 0.002 0.000 0.213 121 G C 1.275 176.143 174.900 -0.053 0.000 1.156 121 G CA 0.053 45.144 45.100 -0.017 0.000 0.763 121 G HN 0.515 nan 8.290 nan 0.000 0.547 122 E N -0.175 120.002 120.200 -0.038 0.000 2.122 122 E HA 0.010 4.361 4.350 0.002 0.000 0.190 122 E C 1.844 178.354 176.600 -0.149 0.000 0.977 122 E CA 0.166 56.508 56.400 -0.097 0.000 0.820 122 E CB -0.081 29.603 29.700 -0.026 0.000 0.770 122 E HN 0.401 nan 8.360 nan 0.000 0.462 123 F N 2.641 122.495 119.950 -0.159 0.000 2.102 123 F HA -0.184 4.344 4.527 0.002 0.000 0.298 123 F C 2.281 177.955 175.800 -0.211 0.000 1.105 123 F CA 1.683 59.581 58.000 -0.172 0.000 1.239 123 F CB -0.056 38.867 39.000 -0.128 0.000 0.991 123 F HN -0.131 nan 8.300 nan 0.000 0.474 124 E N 0.605 120.628 120.200 -0.295 0.000 2.085 124 E HA -0.160 4.192 4.350 0.002 0.000 0.194 124 E C 2.230 178.588 176.600 -0.403 0.000 0.994 124 E CA 1.510 57.693 56.400 -0.362 0.000 0.801 124 E CB -0.673 28.960 29.700 -0.111 0.000 0.743 124 E HN 0.426 nan 8.360 nan 0.000 0.453 125 A N -0.022 122.581 122.820 -0.362 0.000 1.940 125 A HA -0.103 4.218 4.320 0.002 0.000 0.219 125 A C 2.425 179.706 177.584 -0.505 0.000 1.176 125 A CA 1.824 53.633 52.037 -0.381 0.000 0.631 125 A CB -1.226 17.523 19.000 -0.418 0.000 0.814 125 A HN 0.400 nan 8.150 nan 0.000 0.446 126 G N 0.309 108.703 108.800 -0.678 0.000 2.471 126 G HA2 -0.006 3.955 3.960 0.002 0.000 0.219 126 G HA3 -0.006 3.955 3.960 0.002 0.000 0.219 126 G C 1.228 175.818 174.900 -0.517 0.000 1.125 126 G CA 1.000 45.779 45.100 -0.534 0.000 0.775 126 G HN 0.876 nan 8.290 nan 0.000 0.548 127 I N -0.945 119.206 120.570 -0.699 0.000 3.891 127 I HA 0.372 4.543 4.170 0.002 0.000 0.331 127 I C 0.834 176.803 176.117 -0.246 0.000 1.406 127 I CA -0.587 60.228 61.300 -0.807 0.000 1.139 127 I CB 0.234 37.608 38.000 -1.042 0.000 1.056 127 I HN -0.024 nan 8.210 nan 0.000 0.399 128 S N 2.269 117.880 115.700 -0.148 0.000 2.558 128 S HA -0.024 4.447 4.470 0.002 0.000 0.288 128 S C 1.418 176.067 174.600 0.082 0.000 1.318 128 S CA -0.103 58.081 58.200 -0.028 0.000 1.056 128 S CB 0.815 63.999 63.200 -0.026 0.000 0.853 128 S HN 0.606 nan 8.310 nan 0.000 0.505 129 K N 2.539 122.988 120.400 0.082 0.000 2.147 129 K HA -0.126 4.195 4.320 0.002 0.000 0.205 129 K C 0.164 176.807 176.600 0.072 0.000 1.049 129 K CA 1.681 58.025 56.287 0.095 0.000 0.936 129 K CB -0.173 32.361 32.500 0.057 0.000 0.722 129 K HN 0.681 nan 8.250 nan 0.000 0.446 130 D N 0.613 121.043 120.400 0.051 0.000 2.340 130 D HA 0.070 4.711 4.640 0.002 0.000 0.217 130 D C 0.524 176.848 176.300 0.041 0.000 1.081 130 D CA 0.152 54.176 54.000 0.041 0.000 0.842 130 D CB 0.396 41.212 40.800 0.027 0.000 0.934 130 D HN 0.290 nan 8.370 nan 0.000 0.511 131 G N 0.755 109.588 108.800 0.056 0.000 2.539 131 G HA2 0.036 3.997 3.960 0.002 0.000 0.258 131 G HA3 0.036 3.997 3.960 0.002 0.000 0.258 131 G C 0.869 175.784 174.900 0.026 0.000 1.202 131 G CA -0.221 44.910 45.100 0.051 0.000 0.851 131 G HN -0.079 nan 8.290 nan 0.000 0.556 132 Q N -0.054 119.730 119.800 -0.028 0.000 2.170 132 Q HA -0.095 4.246 4.340 0.002 0.000 0.203 132 Q C 2.507 178.384 176.000 -0.205 0.000 0.976 132 Q CA 2.402 58.114 55.803 -0.152 0.000 0.858 132 Q CB -0.452 28.167 28.738 -0.199 0.000 0.907 132 Q HN 0.603 nan 8.270 nan 0.000 0.433 133 T N 0.128 114.668 114.554 -0.023 0.000 2.708 133 T HA -0.160 4.191 4.350 0.002 0.000 0.266 133 T C 1.639 176.468 174.700 0.216 0.000 1.037 133 T CA 1.406 63.569 62.100 0.106 0.000 1.146 133 T CB -0.266 68.700 68.868 0.162 0.000 0.865 133 T HN 0.339 nan 8.240 nan 0.000 0.435 134 R N 0.965 121.628 120.500 0.271 0.000 2.096 134 R HA -0.119 4.223 4.340 0.002 0.000 0.235 134 R C 2.424 178.788 176.300 0.107 0.000 1.127 134 R CA 1.723 57.958 56.100 0.225 0.000 0.968 134 R CB -0.216 30.205 30.300 0.202 0.000 0.861 134 R HN 0.547 nan 8.270 nan 0.000 0.440 135 E N -0.493 119.754 120.200 0.079 0.000 2.077 135 E HA -0.231 4.120 4.350 0.002 0.000 0.193 135 E C 1.677 178.384 176.600 0.179 0.000 0.989 135 E CA 1.500 57.950 56.400 0.082 0.000 0.800 135 E CB -0.115 29.610 29.700 0.041 0.000 0.746 135 E HN 0.610 nan 8.360 nan 0.000 0.452 136 H N -0.851 118.300 119.070 0.135 0.000 2.387 136 H HA -0.065 4.493 4.556 0.002 0.000 0.299 136 H C 2.078 177.498 175.328 0.152 0.000 1.090 136 H CA 0.640 56.779 56.048 0.151 0.000 1.332 136 H CB 0.082 29.954 29.762 0.183 0.000 1.386 136 H HN 0.296 nan 8.280 nan 0.000 0.516 137 A N 0.981 123.972 122.820 0.284 0.000 1.930 137 A HA -0.140 4.181 4.320 0.002 0.000 0.217 137 A C 2.256 179.989 177.584 0.249 0.000 1.175 137 A CA 1.147 53.337 52.037 0.254 0.000 0.627 137 A CB -0.530 18.574 19.000 0.173 0.000 0.815 137 A HN 0.319 nan 8.150 nan 0.000 0.443 138 L N -0.287 121.026 121.223 0.149 0.000 2.056 138 L HA -0.065 4.276 4.340 0.002 0.000 0.207 138 L C 2.230 179.185 176.870 0.142 0.000 1.078 138 L CA 1.593 56.501 54.840 0.113 0.000 0.749 138 L CB -0.517 41.572 42.059 0.051 0.000 0.901 138 L HN 0.385 nan 8.230 nan 0.000 0.433 139 L N -0.591 120.711 121.223 0.132 0.000 2.017 139 L HA -0.186 4.156 4.340 0.002 0.000 0.208 139 L C 2.690 179.606 176.870 0.076 0.000 1.073 139 L CA 1.276 56.164 54.840 0.080 0.000 0.745 139 L CB -0.917 41.190 42.059 0.079 0.000 0.894 139 L HN 0.385 nan 8.230 nan 0.000 0.432 140 A N -0.324 122.584 122.820 0.147 0.000 1.877 140 A HA -0.279 4.042 4.320 0.002 0.000 0.216 140 A C 2.176 179.851 177.584 0.152 0.000 1.186 140 A CA 1.648 53.780 52.037 0.158 0.000 0.620 140 A CB -0.881 18.261 19.000 0.235 0.000 0.822 140 A HN 0.389 nan 8.150 nan 0.000 0.443 141 F N 1.423 121.396 119.950 0.038 0.000 2.102 141 F HA -0.156 4.373 4.527 0.003 0.000 0.298 141 F C 2.516 178.225 175.800 -0.152 0.000 1.105 141 F CA 2.286 60.186 58.000 -0.166 0.000 1.239 141 F CB -0.695 38.093 39.000 -0.352 0.000 0.991 141 F HN 0.215 nan 8.300 nan 0.000 0.474 142 T N 1.179 115.690 114.554 -0.071 0.000 2.788 142 T HA -0.155 4.197 4.350 0.002 0.000 0.268 142 T C 1.925 176.437 174.700 -0.312 0.000 1.044 142 T CA 1.574 63.556 62.100 -0.196 0.000 1.139 142 T CB -0.481 68.327 68.868 -0.100 0.000 0.867 142 T HN 0.229 nan 8.240 nan 0.000 0.454 143 L N 0.462 121.560 121.223 -0.208 0.000 2.610 143 L HA 0.250 4.592 4.340 0.002 0.000 0.232 143 L C 1.841 178.673 176.870 -0.063 0.000 1.149 143 L CA 0.324 55.057 54.840 -0.178 0.000 0.872 143 L CB -0.491 41.530 42.059 -0.065 0.000 0.992 143 L HN 0.497 nan 8.230 nan 0.000 0.447 144 G N -0.185 108.518 108.800 -0.162 0.000 2.141 144 G HA2 -0.238 3.724 3.960 0.002 0.000 0.242 144 G HA3 -0.238 3.724 3.960 0.002 0.000 0.242 144 G C 0.189 175.068 174.900 -0.036 0.000 0.982 144 G CA -0.105 44.944 45.100 -0.085 0.000 0.662 144 G HN 0.091 nan 8.290 nan 0.000 0.527 145 V N 1.949 121.861 119.914 -0.004 0.000 2.381 145 V HA 0.259 4.380 4.120 0.002 0.000 0.257 145 V C 1.652 177.840 176.094 0.156 0.000 1.057 145 V CA -0.014 62.338 62.300 0.088 0.000 1.013 145 V CB 0.888 32.793 31.823 0.137 0.000 1.069 145 V HN 0.315 nan 8.190 nan 0.000 0.484 146 R N 2.287 122.858 120.500 0.118 0.000 2.254 146 R HA 0.168 4.509 4.340 0.002 0.000 0.195 146 R C 0.595 177.065 176.300 0.283 0.000 0.957 146 R CA 0.261 56.471 56.100 0.184 0.000 1.024 146 R CB 0.346 30.688 30.300 0.070 0.000 0.952 146 R HN 0.672 nan 8.270 nan 0.000 0.484 147 Q N 0.802 120.710 119.800 0.180 0.000 2.243 147 Q HA 0.402 4.743 4.340 0.002 0.000 0.252 147 Q C -0.957 175.065 176.000 0.036 0.000 0.909 147 Q CA -0.440 55.425 55.803 0.103 0.000 0.922 147 Q CB 1.805 30.569 28.738 0.043 0.000 1.215 147 Q HN -0.120 nan 8.270 nan 0.000 0.427 148 L N 2.938 124.117 121.223 -0.073 0.000 2.445 148 L HA 0.614 4.955 4.340 0.002 0.000 0.262 148 L C -1.810 174.914 176.870 -0.243 0.000 0.974 148 L CA -0.406 54.291 54.840 -0.238 0.000 0.822 148 L CB 2.044 43.761 42.059 -0.570 0.000 1.339 148 L HN 0.622 nan 8.230 nan 0.000 0.409 149 I N 4.261 124.684 120.570 -0.245 0.000 2.545 149 I HA 0.564 4.735 4.170 0.002 0.000 0.292 149 I C -1.060 174.892 176.117 -0.275 0.000 1.040 149 I CA -0.931 60.199 61.300 -0.284 0.000 1.068 149 I CB 2.280 40.145 38.000 -0.225 0.000 1.251 149 I HN 0.250 nan 8.210 nan 0.000 0.424 150 V N 4.870 124.563 119.914 -0.368 0.000 2.495 150 V HA 0.721 4.842 4.120 0.002 0.000 0.298 150 V C -0.062 175.992 176.094 -0.067 0.000 1.031 150 V CA -0.497 61.657 62.300 -0.243 0.000 0.871 150 V CB 1.686 33.255 31.823 -0.422 0.000 0.988 150 V HN 0.803 nan 8.190 nan 0.000 0.432 151 A N 4.693 127.530 122.820 0.029 0.000 2.304 151 A HA 0.759 5.080 4.320 0.002 0.000 0.314 151 A C -0.730 176.939 177.584 0.141 0.000 1.187 151 A CA -0.493 51.599 52.037 0.090 0.000 0.810 151 A CB 1.358 20.388 19.000 0.050 0.000 1.183 151 A HN 0.645 nan 8.150 nan 0.000 0.487 152 V N 4.175 124.218 119.914 0.215 0.000 2.339 152 V HA 0.146 4.267 4.120 0.002 0.000 0.261 152 V C 0.400 176.543 176.094 0.082 0.000 1.058 152 V CA -0.488 61.928 62.300 0.194 0.000 0.897 152 V CB 0.252 32.273 31.823 0.330 0.000 1.052 152 V HN 0.909 nan 8.190 nan 0.000 0.480 153 N N 3.447 122.179 118.700 0.054 0.000 2.434 153 N HA 0.307 5.049 4.740 0.002 0.000 0.266 153 N C 0.427 175.914 175.510 -0.040 0.000 1.223 153 N CA -0.404 52.652 53.050 0.011 0.000 0.972 153 N CB 0.486 39.003 38.487 0.050 0.000 1.207 153 N HN 0.573 nan 8.380 nan 0.000 0.525 154 K N 0.131 120.501 120.400 -0.050 0.000 3.129 154 K HA -0.169 4.152 4.320 0.002 0.000 0.273 154 K C 0.552 177.026 176.600 -0.211 0.000 1.123 154 K CA 0.235 56.475 56.287 -0.078 0.000 0.800 154 K CB -0.980 31.500 32.500 -0.034 0.000 1.238 154 K HN 0.488 nan 8.250 nan 0.000 0.492 155 M N 0.706 120.051 119.600 -0.426 0.000 2.279 155 M HA -0.147 4.334 4.480 0.002 0.000 0.264 155 M C 1.841 177.639 176.300 -0.837 0.000 1.062 155 M CA 1.883 56.678 55.300 -0.842 0.000 1.099 155 M CB -0.740 30.790 32.600 -1.784 0.000 1.394 155 M HN 0.351 nan 8.290 nan 0.000 0.426 156 D N -0.646 119.495 120.400 -0.432 0.000 2.144 156 D HA -0.136 4.506 4.640 0.002 0.000 0.199 156 D C 1.699 177.964 176.300 -0.058 0.000 0.984 156 D CA 1.786 55.752 54.000 -0.057 0.000 0.834 156 D CB -0.620 40.264 40.800 0.140 0.000 0.955 156 D HN 0.440 nan 8.370 nan 0.000 0.465 157 S N 0.788 116.431 115.700 -0.094 0.000 2.469 157 S HA -0.096 4.375 4.470 0.002 0.000 0.238 157 S C 1.869 176.433 174.600 -0.061 0.000 0.998 157 S CA 0.932 59.094 58.200 -0.064 0.000 0.957 157 S CB -0.520 62.643 63.200 -0.062 0.000 0.764 157 S HN 0.353 nan 8.310 nan 0.000 0.514 158 V N -2.747 117.108 119.914 -0.098 0.000 3.006 158 V HA 0.500 4.621 4.120 0.002 0.000 0.357 158 V C 0.234 176.312 176.094 -0.025 0.000 1.377 158 V CA -0.779 61.481 62.300 -0.067 0.000 1.198 158 V CB -1.098 30.672 31.823 -0.087 0.000 1.216 158 V HN 0.364 nan 8.190 nan 0.000 0.520 159 K N -0.182 120.227 120.400 0.014 0.000 3.016 159 K HA -0.259 4.062 4.320 0.002 0.000 0.262 159 K C -0.209 176.567 176.600 0.294 0.000 1.043 159 K CA 1.132 57.507 56.287 0.146 0.000 0.761 159 K CB -1.935 30.636 32.500 0.117 0.000 1.230 159 K HN 0.752 nan 8.250 nan 0.000 0.485 160 W N 0.110 121.480 121.300 0.118 0.000 6.170 160 W HA -0.237 4.424 4.660 0.002 0.000 0.394 160 W C 0.336 177.062 176.519 0.344 0.000 1.480 160 W CA 1.177 58.654 57.345 0.220 0.000 1.027 160 W CB -1.389 28.168 29.460 0.161 0.000 2.638 160 W HN 0.332 nan 8.180 nan 0.000 1.547 161 D N 0.829 121.378 120.400 0.248 0.000 2.343 161 D HA 0.017 4.658 4.640 0.002 0.000 0.255 161 D C 1.321 177.538 176.300 -0.139 0.000 1.187 161 D CA 0.520 54.569 54.000 0.082 0.000 0.875 161 D CB 0.851 41.655 40.800 0.006 0.000 1.136 161 D HN 0.496 nan 8.370 nan 0.000 0.469 162 E N 2.549 122.394 120.200 -0.591 0.000 2.051 162 E HA -0.212 4.139 4.350 0.002 0.000 0.192 162 E C 1.596 177.888 176.600 -0.513 0.000 0.991 162 E CA 0.993 56.669 56.400 -1.208 0.000 0.799 162 E CB 0.087 28.881 29.700 -1.509 0.000 0.748 162 E HN 0.435 nan 8.360 nan 0.000 0.449 163 S N -0.031 115.478 115.700 -0.318 0.000 2.370 163 S HA -0.220 4.252 4.470 0.002 0.000 0.226 163 S C 2.058 176.554 174.600 -0.173 0.000 1.033 163 S CA 1.608 59.686 58.200 -0.203 0.000 1.011 163 S CB -0.295 62.817 63.200 -0.146 0.000 0.852 163 S HN 0.188 nan 8.310 nan 0.000 0.457 164 R N 0.363 120.777 120.500 -0.144 0.000 2.081 164 R HA -0.022 4.319 4.340 0.002 0.000 0.235 164 R C 1.914 178.135 176.300 -0.132 0.000 1.131 164 R CA 1.934 57.953 56.100 -0.134 0.000 0.960 164 R CB -1.357 28.885 30.300 -0.097 0.000 0.856 164 R HN 0.546 nan 8.270 nan 0.000 0.436 165 F N 1.155 120.975 119.950 -0.216 0.000 2.134 165 F HA -0.145 4.383 4.527 0.002 0.000 0.299 165 F C 1.944 177.643 175.800 -0.169 0.000 1.097 165 F CA 1.801 59.712 58.000 -0.148 0.000 1.264 165 F CB -0.313 38.674 39.000 -0.020 0.000 1.001 165 F HN 0.130 nan 8.300 nan 0.000 0.479 166 Q N -0.108 119.542 119.800 -0.249 0.000 2.084 166 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 166 Q C 2.097 177.891 176.000 -0.343 0.000 0.978 166 Q CA 1.674 57.288 55.803 -0.315 0.000 0.844 166 Q CB -0.273 28.355 28.738 -0.183 0.000 0.898 166 Q HN 0.385 nan 8.270 nan 0.000 0.426 167 E N 0.619 120.646 120.200 -0.289 0.000 2.106 167 E HA -0.133 4.218 4.350 0.002 0.000 0.192 167 E C 1.973 178.345 176.600 -0.380 0.000 0.984 167 E CA 0.846 57.080 56.400 -0.276 0.000 0.806 167 E CB -0.119 29.445 29.700 -0.228 0.000 0.750 167 E HN 0.434 nan 8.360 nan 0.000 0.458 168 I N 0.425 120.695 120.570 -0.500 0.000 2.315 168 I HA -0.219 3.953 4.170 0.002 0.000 0.248 168 I C 2.340 178.175 176.117 -0.471 0.000 1.117 168 I CA 0.586 61.486 61.300 -0.665 0.000 1.404 168 I CB -0.138 37.492 38.000 -0.618 0.000 1.071 168 I HN -0.073 nan 8.210 nan 0.000 0.419 169 V N 0.828 120.386 119.914 -0.595 0.000 2.343 169 V HA -0.286 3.836 4.120 0.002 0.000 0.247 169 V C 2.424 178.219 176.094 -0.498 0.000 1.051 169 V CA 1.801 63.663 62.300 -0.731 0.000 1.036 169 V CB -0.626 30.589 31.823 -1.012 0.000 0.654 169 V HN 0.372 nan 8.190 nan 0.000 0.451 170 K N -0.140 120.050 120.400 -0.349 0.000 2.002 170 K HA -0.196 4.126 4.320 0.002 0.000 0.209 170 K C 2.197 178.750 176.600 -0.080 0.000 1.048 170 K CA 1.858 58.027 56.287 -0.195 0.000 0.930 170 K CB -0.214 32.193 32.500 -0.156 0.000 0.714 170 K HN 0.534 nan 8.250 nan 0.000 0.438 171 E N -0.188 119.979 120.200 -0.055 0.000 2.110 171 E HA -0.134 4.218 4.350 0.002 0.000 0.193 171 E C 1.922 178.667 176.600 0.241 0.000 0.988 171 E CA 1.377 57.845 56.400 0.113 0.000 0.804 171 E CB -0.003 29.816 29.700 0.197 0.000 0.745 171 E HN 0.281 nan 8.360 nan 0.000 0.458 172 T N 0.375 115.070 114.554 0.236 0.000 2.904 172 T HA -0.068 4.284 4.350 0.002 0.000 0.267 172 T C 2.083 177.002 174.700 0.365 0.000 1.059 172 T CA 0.924 63.240 62.100 0.361 0.000 1.137 172 T CB -0.045 69.067 68.868 0.406 0.000 0.879 172 T HN 0.022 nan 8.240 nan 0.000 0.467 173 S N 1.690 117.519 115.700 0.215 0.000 2.382 173 S HA -0.118 4.353 4.470 0.002 0.000 0.228 173 S C 2.057 176.763 174.600 0.177 0.000 1.027 173 S CA 1.081 59.410 58.200 0.216 0.000 0.991 173 S CB -0.405 62.830 63.200 0.058 0.000 0.823 173 S HN 0.528 nan 8.310 nan 0.000 0.469 174 N N 1.081 119.872 118.700 0.152 0.000 2.106 174 N HA -0.098 4.643 4.740 0.002 0.000 0.188 174 N C 1.484 177.094 175.510 0.167 0.000 1.029 174 N CA 1.270 54.396 53.050 0.128 0.000 0.848 174 N CB -0.484 38.069 38.487 0.111 0.000 1.007 174 N HN 0.317 nan 8.380 nan 0.000 0.423 175 F N 1.851 121.843 119.950 0.069 0.000 2.091 175 F HA -0.146 4.382 4.527 0.002 0.000 0.299 175 F C 1.979 177.816 175.800 0.061 0.000 1.103 175 F CA 1.900 59.932 58.000 0.054 0.000 1.228 175 F CB -0.530 38.506 39.000 0.060 0.000 0.984 175 F HN 0.262 nan 8.300 nan 0.000 0.477 176 I N -1.582 119.053 120.570 0.108 0.000 2.761 176 I HA -0.105 4.067 4.170 0.002 0.000 0.261 176 I C 2.273 178.390 176.117 -0.000 0.000 1.198 176 I CA 1.318 62.625 61.300 0.011 0.000 1.482 176 I CB -0.785 37.304 38.000 0.149 0.000 1.100 176 I HN 0.147 nan 8.210 nan 0.000 0.445 177 K N 1.976 122.387 120.400 0.019 0.000 2.103 177 K HA -0.102 4.219 4.320 0.002 0.000 0.204 177 K C 2.071 178.599 176.600 -0.120 0.000 1.052 177 K CA 1.188 57.461 56.287 -0.023 0.000 0.945 177 K CB 0.064 32.578 32.500 0.023 0.000 0.722 177 K HN 0.328 nan 8.250 nan 0.000 0.443 178 K N 0.143 120.470 120.400 -0.122 0.000 2.148 178 K HA -0.072 4.250 4.320 0.002 0.000 0.204 178 K C 1.926 178.374 176.600 -0.253 0.000 1.050 178 K CA 1.017 57.213 56.287 -0.151 0.000 0.942 178 K CB 0.117 32.552 32.500 -0.108 0.000 0.724 178 K HN -0.009 nan 8.250 nan 0.000 0.446 179 V N -0.299 119.411 119.914 -0.339 0.000 2.379 179 V HA -0.097 4.024 4.120 0.002 0.000 0.245 179 V C 1.671 177.278 176.094 -0.811 0.000 1.044 179 V CA 2.065 64.101 62.300 -0.439 0.000 1.036 179 V CB 0.074 31.690 31.823 -0.345 0.000 0.664 179 V HN 0.682 nan 8.190 nan 0.000 0.453 180 G N -2.998 105.294 108.800 -0.845 0.000 3.254 180 G HA2 -0.109 3.852 3.960 0.002 0.000 0.219 180 G HA3 -0.109 3.852 3.960 0.002 0.000 0.219 180 G C -0.131 174.284 174.900 -0.808 0.000 0.964 180 G CA -0.464 43.904 45.100 -1.221 0.000 0.823 180 G HN 0.334 nan 8.290 nan 0.000 0.579 181 Y N 1.335 121.394 120.300 -0.402 0.000 2.397 181 Y HA 0.491 5.042 4.550 0.002 0.000 0.335 181 Y C 0.743 176.646 175.900 0.006 0.000 1.213 181 Y CA -0.220 57.854 58.100 -0.043 0.000 1.391 181 Y CB 0.640 39.100 38.460 -0.001 0.000 1.293 181 Y HN 0.127 nan 8.280 nan 0.000 0.557 182 N N 3.765 122.607 118.700 0.237 0.000 2.437 182 N HA 0.218 4.959 4.740 0.002 0.000 0.243 182 N C -2.261 173.366 175.510 0.195 0.000 1.041 182 N CA -2.443 50.709 53.050 0.170 0.000 0.940 182 N CB 1.208 39.783 38.487 0.147 0.000 1.133 182 N HN 0.214 nan 8.380 nan 0.000 0.506 183 P HA -0.137 nan 4.420 nan 0.000 0.218 183 P C 0.781 178.245 177.300 0.273 0.000 1.146 183 P CA 1.110 64.374 63.100 0.273 0.000 0.813 183 P CB 0.379 32.241 31.700 0.270 0.000 0.778 184 K N -0.912 119.606 120.400 0.197 0.000 2.362 184 K HA -0.026 4.296 4.320 0.002 0.000 0.200 184 K C 1.645 178.352 176.600 0.178 0.000 1.046 184 K CA 1.512 57.909 56.287 0.182 0.000 0.952 184 K CB -1.460 31.121 32.500 0.135 0.000 0.753 184 K HN 0.326 nan 8.250 nan 0.000 0.466 185 T N -2.620 112.031 114.554 0.163 0.000 3.122 185 T HA 0.190 4.541 4.350 0.002 0.000 0.250 185 T C 0.436 175.194 174.700 0.097 0.000 1.067 185 T CA -0.407 61.775 62.100 0.137 0.000 0.966 185 T CB 0.076 69.024 68.868 0.134 0.000 1.002 185 T HN -0.239 nan 8.240 nan 0.000 0.542 186 V N 3.225 123.192 119.914 0.088 0.000 2.384 186 V HA 0.446 4.568 4.120 0.002 0.000 0.287 186 V C -2.592 173.433 176.094 -0.115 0.000 1.020 186 V CA -2.363 59.886 62.300 -0.086 0.000 0.850 186 V CB 1.586 33.270 31.823 -0.232 0.000 0.987 186 V HN 0.175 nan 8.190 nan 0.000 0.436 187 P HA 0.328 nan 4.420 nan 0.000 0.276 187 P C -0.999 176.178 177.300 -0.204 0.000 1.230 187 P CA -0.053 62.987 63.100 -0.101 0.000 0.776 187 P CB 0.307 31.650 31.700 -0.596 0.000 0.888 188 F N 1.974 122.061 119.950 0.228 0.000 2.403 188 F HA 0.316 4.844 4.527 0.002 0.000 0.355 188 F C -0.118 175.972 175.800 0.483 0.000 1.119 188 F CA -0.640 57.531 58.000 0.284 0.000 1.007 188 F CB 1.219 40.372 39.000 0.255 0.000 1.194 188 F HN -0.047 nan 8.300 nan 0.000 0.443 189 V N 5.456 125.636 119.914 0.442 0.000 2.357 189 V HA 0.413 4.534 4.120 0.002 0.000 0.284 189 V C -2.278 173.979 176.094 0.272 0.000 1.018 189 V CA -2.056 60.470 62.300 0.378 0.000 0.841 189 V CB 1.451 33.385 31.823 0.185 0.000 0.991 189 V HN 0.436 nan 8.190 nan 0.000 0.437 190 P HA 0.496 nan 4.420 nan 0.000 0.287 190 P C -0.729 176.547 177.300 -0.041 0.000 1.281 190 P CA -0.033 62.989 63.100 -0.129 0.000 0.781 190 P CB 1.388 32.701 31.700 -0.645 0.000 0.903 191 I N -0.845 119.718 120.570 -0.013 0.000 3.174 191 I HA 0.695 4.866 4.170 0.002 0.000 0.313 191 I C -0.928 175.225 176.117 0.060 0.000 1.155 191 I CA -1.207 60.149 61.300 0.094 0.000 0.977 191 I CB 2.493 40.528 38.000 0.058 0.000 1.248 191 I HN 0.159 nan 8.210 nan 0.000 0.453 192 S N 1.484 117.291 115.700 0.178 0.000 2.733 192 S HA 0.525 4.997 4.470 0.002 0.000 0.307 192 S C 0.750 175.419 174.600 0.115 0.000 1.127 192 S CA -0.039 58.263 58.200 0.170 0.000 1.097 192 S CB 0.881 64.269 63.200 0.313 0.000 1.003 192 S HN 1.036 nan 8.310 nan 0.000 0.477 193 G N 3.164 112.025 108.800 0.100 0.000 2.432 193 G HA2 -0.150 3.811 3.960 0.002 0.000 0.219 193 G HA3 -0.150 3.811 3.960 0.002 0.000 0.219 193 G C 0.944 175.918 174.900 0.123 0.000 1.135 193 G CA 0.412 45.545 45.100 0.055 0.000 0.767 193 G HN 0.750 nan 8.290 nan 0.000 0.550 194 W N 1.318 122.655 121.300 0.062 0.000 2.444 194 W HA 0.087 4.748 4.660 0.002 0.000 0.308 194 W C 2.326 178.921 176.519 0.127 0.000 1.183 194 W CA 1.157 58.570 57.345 0.114 0.000 1.340 194 W CB 0.135 29.655 29.460 0.100 0.000 1.138 194 W HN 0.085 nan 8.180 nan 0.000 0.510 195 N N -0.558 118.394 118.700 0.419 0.000 2.457 195 N HA 0.018 4.760 4.740 0.002 0.000 0.180 195 N C 1.434 177.027 175.510 0.139 0.000 1.050 195 N CA 1.589 54.813 53.050 0.290 0.000 0.906 195 N CB -0.075 38.596 38.487 0.306 0.000 0.968 195 N HN 0.319 nan 8.380 nan 0.000 0.445 196 G N 0.993 109.825 108.800 0.054 0.000 2.175 196 G HA2 -0.215 3.747 3.960 0.002 0.000 0.244 196 G HA3 -0.215 3.747 3.960 0.002 0.000 0.244 196 G C -0.402 174.484 174.900 -0.025 0.000 0.982 196 G CA -0.156 44.899 45.100 -0.075 0.000 0.641 196 G HN 0.277 nan 8.290 nan 0.000 0.527 197 D N 1.363 121.799 120.400 0.059 0.000 2.487 197 D HA 0.187 4.829 4.640 0.002 0.000 0.243 197 D C 1.122 177.456 176.300 0.056 0.000 1.154 197 D CA 0.595 54.621 54.000 0.044 0.000 0.876 197 D CB 0.243 41.123 40.800 0.133 0.000 1.161 197 D HN 0.261 nan 8.370 nan 0.000 0.478 198 N N 1.434 120.138 118.700 0.008 0.000 2.708 198 N HA -0.200 4.541 4.740 0.002 0.000 0.251 198 N C 0.857 176.402 175.510 0.058 0.000 1.123 198 N CA 0.591 53.671 53.050 0.051 0.000 0.739 198 N CB -0.456 38.062 38.487 0.050 0.000 1.113 198 N HN 0.510 nan 8.380 nan 0.000 0.561 199 M N -0.694 118.907 119.600 0.001 0.000 2.369 199 M HA 0.192 4.674 4.480 0.002 0.000 0.254 199 M C 2.018 178.335 176.300 0.028 0.000 1.136 199 M CA 1.154 56.431 55.300 -0.039 0.000 1.190 199 M CB -0.249 32.208 32.600 -0.238 0.000 1.289 199 M HN 0.135 nan 8.290 nan 0.000 0.468 200 I N -1.506 119.091 120.570 0.046 0.000 4.032 200 I HA 0.070 4.241 4.170 0.002 0.000 0.313 200 I C -0.047 176.109 176.117 0.064 0.000 1.272 200 I CA 0.162 61.504 61.300 0.069 0.000 1.307 200 I CB 0.747 38.791 38.000 0.075 0.000 1.155 200 I HN 0.181 nan 8.210 nan 0.000 0.431 201 E N 1.055 121.285 120.200 0.050 0.000 2.256 201 E HA 0.645 4.997 4.350 0.002 0.000 0.267 201 E C -0.671 175.941 176.600 0.019 0.000 0.892 201 E CA -0.861 55.558 56.400 0.031 0.000 0.775 201 E CB 2.215 31.925 29.700 0.017 0.000 1.207 201 E HN 0.120 nan 8.360 nan 0.000 0.420 202 A N 1.716 124.542 122.820 0.011 0.000 2.445 202 A HA 0.175 4.496 4.320 0.002 0.000 0.242 202 A C 0.421 177.958 177.584 -0.077 0.000 1.075 202 A CA 0.012 52.048 52.037 -0.000 0.000 0.777 202 A CB 0.549 19.551 19.000 0.002 0.000 1.013 202 A HN 0.508 nan 8.150 nan 0.000 0.493 203 T N -0.197 114.268 114.554 -0.150 0.000 2.860 203 T HA 0.369 4.721 4.350 0.002 0.000 0.299 203 T C 1.265 175.773 174.700 -0.320 0.000 1.045 203 T CA 0.548 62.455 62.100 -0.323 0.000 1.071 203 T CB 0.281 68.760 68.868 -0.649 0.000 0.985 203 T HN 1.061 nan 8.240 nan 0.000 0.537 204 T N 0.182 114.520 114.554 -0.359 0.000 3.145 204 T HA 0.277 4.629 4.350 0.002 0.000 0.281 204 T C 0.842 175.320 174.700 -0.369 0.000 1.003 204 T CA -0.346 61.582 62.100 -0.287 0.000 0.901 204 T CB -0.386 68.368 68.868 -0.190 0.000 1.112 204 T HN 0.607 nan 8.240 nan 0.000 0.535 205 N N 1.281 119.606 118.700 -0.625 0.000 2.230 205 N HA 0.481 5.223 4.740 0.002 0.000 0.202 205 N C 0.147 175.264 175.510 -0.656 0.000 1.119 205 N CA -0.034 52.586 53.050 -0.716 0.000 0.851 205 N CB 0.635 38.397 38.487 -1.209 0.000 0.990 205 N HN 0.474 nan 8.380 nan 0.000 0.497 206 A N 0.598 123.037 122.820 -0.635 0.000 2.984 206 A HA 0.376 4.698 4.320 0.002 0.000 0.320 206 A C -2.134 175.083 177.584 -0.612 0.000 1.142 206 A CA -0.962 50.671 52.037 -0.673 0.000 0.772 206 A CB 0.669 19.060 19.000 -1.015 0.000 1.195 206 A HN -0.072 nan 8.150 nan 0.000 0.459 207 P HA -0.158 nan 4.420 nan 0.000 0.219 207 P C 1.497 178.756 177.300 -0.069 0.000 1.146 207 P CA 1.188 64.203 63.100 -0.141 0.000 0.808 207 P CB -0.038 31.649 31.700 -0.022 0.000 0.779 208 W N -1.883 119.458 121.300 0.069 0.000 2.519 208 W HA 0.009 4.671 4.660 0.002 0.000 0.266 208 W C 0.214 176.806 176.519 0.122 0.000 1.253 208 W CA -0.357 57.038 57.345 0.085 0.000 1.274 208 W CB -1.622 27.899 29.460 0.101 0.000 1.114 208 W HN -0.047 nan 8.180 nan 0.000 0.596 209 Y N 4.355 124.302 120.300 -0.589 0.000 2.537 209 Y HA 0.118 4.669 4.550 0.002 0.000 0.339 209 Y C 0.984 176.783 175.900 -0.168 0.000 1.066 209 Y CA 0.134 57.939 58.100 -0.492 0.000 1.357 209 Y CB 0.673 38.573 38.460 -0.933 0.000 1.175 209 Y HN -0.215 nan 8.280 nan 0.000 0.525 210 K N 4.070 124.225 120.400 -0.409 0.000 2.358 210 K HA 0.426 4.747 4.320 0.002 0.000 0.197 210 K C 0.419 176.637 176.600 -0.637 0.000 1.025 210 K CA 0.520 56.571 56.287 -0.394 0.000 1.104 210 K CB 0.411 32.824 32.500 -0.144 0.000 0.855 210 K HN 0.931 nan 8.250 nan 0.000 0.531 211 G N 0.492 108.537 108.800 -1.258 0.000 2.462 211 G HA2 -0.111 3.850 3.960 0.002 0.000 0.685 211 G HA3 -0.111 3.850 3.960 0.002 0.000 0.685 211 G C -1.319 173.428 174.900 -0.256 0.000 1.295 211 G CA -0.710 43.823 45.100 -0.945 0.000 0.941 211 G HN 0.152 nan 8.290 nan 0.000 0.554 212 W N 0.285 121.630 121.300 0.075 0.000 2.485 212 W HA 0.853 5.515 4.660 0.002 0.000 0.364 212 W C -0.002 176.606 176.519 0.149 0.000 1.171 212 W CA -0.196 57.286 57.345 0.228 0.000 1.304 212 W CB 1.071 30.708 29.460 0.294 0.000 1.335 212 W HN 1.055 nan 8.180 nan 0.000 0.643 213 E N 0.775 121.376 120.200 0.668 0.000 2.412 213 E HA 0.636 4.987 4.350 0.002 0.000 0.279 213 E C -1.766 175.137 176.600 0.506 0.000 0.984 213 E CA -1.187 55.503 56.400 0.483 0.000 0.788 213 E CB 2.581 32.417 29.700 0.226 0.000 1.277 213 E HN 0.513 nan 8.360 nan 0.000 0.455 214 K N 0.808 121.445 120.400 0.396 0.000 2.562 214 K HA 0.403 4.724 4.320 0.002 0.000 0.267 214 K C -1.286 175.440 176.600 0.210 0.000 0.938 214 K CA -0.895 55.562 56.287 0.283 0.000 0.840 214 K CB 2.168 34.815 32.500 0.245 0.000 1.390 214 K HN 0.482 nan 8.250 nan 0.000 0.428 215 E N 1.733 122.033 120.200 0.167 0.000 2.283 215 E HA 0.223 4.574 4.350 0.002 0.000 0.278 215 E C -0.464 176.208 176.600 0.121 0.000 1.027 215 E CA -0.466 56.012 56.400 0.131 0.000 0.843 215 E CB 1.697 31.467 29.700 0.115 0.000 1.062 215 E HN 0.719 nan 8.360 nan 0.000 0.401 216 T N -1.276 113.342 114.554 0.106 0.000 2.888 216 T HA 0.242 4.593 4.350 0.002 0.000 0.288 216 T C 0.905 175.651 174.700 0.077 0.000 1.063 216 T CA -0.951 61.206 62.100 0.095 0.000 1.010 216 T CB 1.357 70.284 68.868 0.100 0.000 1.214 216 T HN 0.505 nan 8.240 nan 0.000 0.533 217 K N 0.160 120.601 120.400 0.067 0.000 2.209 217 K HA 0.068 4.390 4.320 0.002 0.000 0.204 217 K C 1.958 178.588 176.600 0.050 0.000 1.048 217 K CA 1.264 57.584 56.287 0.055 0.000 0.940 217 K CB -0.463 32.066 32.500 0.048 0.000 0.729 217 K HN 0.541 nan 8.250 nan 0.000 0.451 218 A N 1.147 123.998 122.820 0.053 0.000 2.147 218 A HA 0.400 4.722 4.320 0.002 0.000 0.211 218 A C 0.932 178.544 177.584 0.047 0.000 1.160 218 A CA 0.587 52.652 52.037 0.046 0.000 0.781 218 A CB 0.229 19.256 19.000 0.044 0.000 0.842 218 A HN 0.574 nan 8.150 nan 0.000 0.475 219 G N -2.067 106.768 108.800 0.057 0.000 2.344 219 G HA2 0.383 4.344 3.960 0.002 0.000 0.282 219 G HA3 0.383 4.344 3.960 0.002 0.000 0.282 219 G C -1.578 173.366 174.900 0.073 0.000 1.281 219 G CA 0.016 45.150 45.100 0.057 0.000 0.877 219 G HN 0.440 nan 8.290 nan 0.000 0.494 220 V N 0.426 120.382 119.914 0.069 0.000 2.398 220 V HA 0.611 4.733 4.120 0.002 0.000 0.286 220 V C 0.116 176.263 176.094 0.088 0.000 1.026 220 V CA -0.610 61.743 62.300 0.089 0.000 0.868 220 V CB 1.247 33.114 31.823 0.074 0.000 0.982 220 V HN 0.648 nan 8.190 nan 0.000 0.443 221 V N 5.779 125.779 119.914 0.143 0.000 2.483 221 V HA 0.534 4.655 4.120 0.002 0.000 0.295 221 V C 0.037 176.194 176.094 0.104 0.000 1.035 221 V CA -0.744 61.647 62.300 0.151 0.000 0.896 221 V CB 1.661 33.640 31.823 0.261 0.000 0.986 221 V HN 0.860 nan 8.190 nan 0.000 0.447 222 K N 2.311 122.606 120.400 -0.175 0.000 2.395 222 K HA 0.898 5.220 4.320 0.002 0.000 0.247 222 K C -0.129 175.815 176.600 -1.094 0.000 0.973 222 K CA -0.705 55.222 56.287 -0.600 0.000 0.828 222 K CB 2.682 34.974 32.500 -0.345 0.000 1.272 222 K HN 0.911 nan 8.250 nan 0.000 0.439 223 G N 0.241 107.950 108.800 -1.818 0.000 2.548 223 G HA2 0.230 4.192 3.960 0.002 0.000 0.301 223 G HA3 0.230 4.192 3.960 0.002 0.000 0.301 223 G C -0.629 173.599 174.900 -1.119 0.000 1.349 223 G CA -0.470 43.831 45.100 -1.331 0.000 0.792 223 G HN 0.343 nan 8.290 nan 0.000 0.481 224 K N -0.828 119.400 120.400 -0.287 0.000 2.344 224 K HA 0.214 4.535 4.320 0.002 0.000 0.200 224 K C 1.461 178.342 176.600 0.468 0.000 1.132 224 K CA 1.182 57.506 56.287 0.062 0.000 0.935 224 K CB 0.055 32.587 32.500 0.053 0.000 1.089 224 K HN 0.747 nan 8.250 nan 0.000 0.496 225 T N -0.689 114.131 114.554 0.444 0.000 2.912 225 T HA 0.288 4.639 4.350 0.002 0.000 0.280 225 T C 1.201 176.141 174.700 0.399 0.000 0.989 225 T CA -0.709 61.618 62.100 0.379 0.000 0.995 225 T CB 1.290 70.290 68.868 0.220 0.000 1.077 225 T HN -0.085 nan 8.240 nan 0.000 0.531 226 L N 0.839 122.183 121.223 0.201 0.000 2.093 226 L HA 0.179 4.520 4.340 0.002 0.000 0.208 226 L C 2.135 179.071 176.870 0.110 0.000 1.085 226 L CA 1.418 56.313 54.840 0.091 0.000 0.755 226 L CB -1.286 40.798 42.059 0.042 0.000 0.904 226 L HN 0.769 nan 8.230 nan 0.000 0.435 227 L N -0.426 120.882 121.223 0.141 0.000 2.083 227 L HA -0.174 4.167 4.340 0.002 0.000 0.209 227 L C 2.357 179.357 176.870 0.216 0.000 1.083 227 L CA 1.665 56.604 54.840 0.166 0.000 0.752 227 L CB -0.476 41.668 42.059 0.141 0.000 0.899 227 L HN 0.364 nan 8.230 nan 0.000 0.433 228 E N -0.872 119.496 120.200 0.281 0.000 2.106 228 E HA -0.166 4.185 4.350 0.002 0.000 0.192 228 E C 2.208 179.066 176.600 0.431 0.000 0.984 228 E CA 0.977 57.605 56.400 0.380 0.000 0.806 228 E CB -0.238 29.740 29.700 0.463 0.000 0.750 228 E HN 0.627 nan 8.360 nan 0.000 0.458 229 A N 0.938 123.895 122.820 0.227 0.000 1.902 229 A HA -0.166 4.155 4.320 0.002 0.000 0.217 229 A C 2.130 179.670 177.584 -0.074 0.000 1.181 229 A CA 1.040 52.892 52.037 -0.308 0.000 0.623 229 A CB -0.506 18.051 19.000 -0.739 0.000 0.818 229 A HN 0.150 nan 8.150 nan 0.000 0.443 230 I N -0.531 120.072 120.570 0.054 0.000 2.252 230 I HA -0.207 3.964 4.170 0.002 0.000 0.245 230 I C 2.150 178.397 176.117 0.216 0.000 1.102 230 I CA 1.746 63.119 61.300 0.123 0.000 1.385 230 I CB -0.365 37.765 38.000 0.218 0.000 1.064 230 I HN 0.291 nan 8.210 nan 0.000 0.414 231 D N 0.999 121.555 120.400 0.259 0.000 2.264 231 D HA -0.111 4.531 4.640 0.002 0.000 0.208 231 D C 1.973 178.449 176.300 0.294 0.000 0.966 231 D CA 1.044 55.220 54.000 0.294 0.000 0.864 231 D CB 0.155 41.072 40.800 0.195 0.000 0.933 231 D HN 0.303 nan 8.370 nan 0.000 0.499 232 A N -0.272 122.702 122.820 0.257 0.000 2.238 232 A HA 0.160 4.482 4.320 0.002 0.000 0.208 232 A C 0.984 178.690 177.584 0.205 0.000 1.177 232 A CA -0.244 51.940 52.037 0.245 0.000 0.804 232 A CB -0.464 18.729 19.000 0.321 0.000 0.823 232 A HN 0.237 nan 8.150 nan 0.000 0.482 233 I N 1.455 122.143 120.570 0.197 0.000 2.775 233 I HA -0.077 4.094 4.170 0.002 0.000 0.290 233 I C 0.274 176.493 176.117 0.171 0.000 1.203 233 I CA 0.307 61.669 61.300 0.104 0.000 1.433 233 I CB 0.507 38.490 38.000 -0.029 0.000 1.354 233 I HN 0.361 nan 8.210 nan 0.000 0.579 234 E N 5.332 125.596 120.200 0.106 0.000 2.338 234 E HA 0.056 4.408 4.350 0.002 0.000 0.272 234 E C -0.350 176.315 176.600 0.109 0.000 1.029 234 E CA -0.608 55.866 56.400 0.123 0.000 0.872 234 E CB 0.762 30.515 29.700 0.088 0.000 1.015 234 E HN 0.343 nan 8.360 nan 0.000 0.417 235 Q N 4.710 124.612 119.800 0.169 0.000 2.257 235 Q HA 0.038 4.379 4.340 0.002 0.000 0.273 235 Q C -2.089 173.955 176.000 0.072 0.000 1.153 235 Q CA -0.848 55.049 55.803 0.156 0.000 0.922 235 Q CB 0.319 29.157 28.738 0.167 0.000 1.242 235 Q HN 0.194 nan 8.270 nan 0.000 0.409 236 P HA 0.150 nan 4.420 nan 0.000 0.281 236 P C -1.195 176.113 177.300 0.013 0.000 1.249 236 P CA -0.536 62.572 63.100 0.012 0.000 0.810 236 P CB 1.235 32.929 31.700 -0.011 0.000 1.008 237 S N 2.720 118.419 115.700 -0.001 0.000 2.474 237 S HA 0.318 4.790 4.470 0.002 0.000 0.276 237 S C 0.404 174.993 174.600 -0.020 0.000 1.227 237 S CA -0.904 57.292 58.200 -0.007 0.000 1.050 237 S CB 0.563 63.753 63.200 -0.017 0.000 0.939 237 S HN 0.267 nan 8.310 nan 0.000 0.490 238 R N 3.088 123.581 120.500 -0.011 0.000 2.459 238 R HA 0.307 4.648 4.340 0.002 0.000 0.281 238 R C -2.004 174.278 176.300 -0.031 0.000 1.050 238 R CA -2.097 53.991 56.100 -0.019 0.000 1.055 238 R CB -0.052 30.246 30.300 -0.003 0.000 1.045 238 R HN 0.554 nan 8.270 nan 0.000 0.495 239 P HA 0.049 nan 4.420 nan 0.000 0.269 239 P C 0.186 177.467 177.300 -0.033 0.000 1.601 239 P CA 0.143 63.215 63.100 -0.047 0.000 0.831 239 P CB -0.034 31.634 31.700 -0.054 0.000 1.688 240 T N -0.413 114.125 114.554 -0.027 0.000 2.788 240 T HA -0.108 4.244 4.350 0.002 0.000 0.268 240 T C 1.127 175.812 174.700 -0.026 0.000 1.044 240 T CA 1.438 63.524 62.100 -0.024 0.000 1.139 240 T CB -0.275 68.583 68.868 -0.017 0.000 0.867 240 T HN 0.263 nan 8.240 nan 0.000 0.454 241 D N 0.648 121.031 120.400 -0.028 0.000 2.339 241 D HA 0.129 4.770 4.640 0.002 0.000 0.217 241 D C 0.723 177.005 176.300 -0.030 0.000 1.050 241 D CA 0.259 54.242 54.000 -0.028 0.000 0.856 241 D CB 0.233 41.016 40.800 -0.029 0.000 0.922 241 D HN 0.415 nan 8.370 nan 0.000 0.518 242 K N 1.308 121.689 120.400 -0.031 0.000 2.138 242 K HA 0.249 4.570 4.320 0.002 0.000 0.251 242 K C -2.440 174.181 176.600 0.035 0.000 1.015 242 K CA -1.529 54.743 56.287 -0.025 0.000 0.917 242 K CB 0.303 32.771 32.500 -0.053 0.000 1.021 242 K HN -0.167 nan 8.250 nan 0.000 0.485 243 P HA -0.053 nan 4.420 nan 0.000 0.269 243 P C -0.748 176.602 177.300 0.082 0.000 1.215 243 P CA -0.353 62.810 63.100 0.104 0.000 0.780 243 P CB 0.384 32.192 31.700 0.181 0.000 0.898 244 L N 3.833 125.036 121.223 -0.034 0.000 2.490 244 L HA 0.179 4.520 4.340 0.002 0.000 0.274 244 L C 0.020 176.778 176.870 -0.187 0.000 1.201 244 L CA 1.104 55.881 54.840 -0.105 0.000 0.869 244 L CB -0.357 41.611 42.059 -0.152 0.000 1.123 244 L HN 0.245 nan 8.230 nan 0.000 0.484 245 R N 6.216 126.599 120.500 -0.195 0.000 2.515 245 R HA 0.497 4.838 4.340 0.002 0.000 0.291 245 R C -1.652 174.526 176.300 -0.202 0.000 1.046 245 R CA -0.473 55.459 56.100 -0.279 0.000 0.914 245 R CB 1.400 31.478 30.300 -0.370 0.000 1.191 245 R HN 0.780 nan 8.270 nan 0.000 0.435 246 L N 5.020 126.125 121.223 -0.197 0.000 2.529 246 L HA 0.443 4.785 4.340 0.002 0.000 0.258 246 L C -2.586 174.244 176.870 -0.067 0.000 1.032 246 L CA -1.724 53.045 54.840 -0.119 0.000 0.899 246 L CB 2.473 44.457 42.059 -0.125 0.000 1.174 246 L HN 0.257 nan 8.230 nan 0.000 0.458 247 P HA 0.137 nan 4.420 nan 0.000 0.271 247 P C -0.719 176.628 177.300 0.080 0.000 1.220 247 P CA 0.145 63.206 63.100 -0.064 0.000 0.768 247 P CB 0.636 32.275 31.700 -0.102 0.000 0.848 248 L N 3.502 124.801 121.223 0.128 0.000 2.349 248 L HA 0.205 4.547 4.340 0.002 0.000 0.275 248 L C 1.524 178.446 176.870 0.088 0.000 1.115 248 L CA 0.044 54.963 54.840 0.131 0.000 0.820 248 L CB 0.500 42.636 42.059 0.129 0.000 1.135 248 L HN 0.458 nan 8.230 nan 0.000 0.445 249 Q N 0.646 120.486 119.800 0.068 0.000 2.390 249 Q HA 0.167 4.509 4.340 0.002 0.000 0.216 249 Q C -0.465 175.523 176.000 -0.019 0.000 0.916 249 Q CA 0.542 56.365 55.803 0.033 0.000 0.911 249 Q CB 0.916 29.681 28.738 0.046 0.000 1.035 249 Q HN 0.633 nan 8.270 nan 0.000 0.541 250 D N -0.928 119.450 120.400 -0.037 0.000 2.599 250 D HA 0.398 5.039 4.640 0.002 0.000 0.252 250 D C -1.382 174.785 176.300 -0.221 0.000 1.232 250 D CA -0.401 53.487 54.000 -0.187 0.000 0.819 250 D CB 2.918 43.556 40.800 -0.269 0.000 1.401 250 D HN -0.230 nan 8.370 nan 0.000 0.429 251 V N 1.587 121.263 119.914 -0.397 0.000 2.569 251 V HA 0.362 4.483 4.120 0.002 0.000 0.301 251 V C -1.339 174.513 176.094 -0.402 0.000 1.044 251 V CA -0.716 61.410 62.300 -0.290 0.000 0.874 251 V CB 1.251 32.940 31.823 -0.223 0.000 1.002 251 V HN 0.435 nan 8.190 nan 0.000 0.424 252 Y N 2.150 122.387 120.300 -0.104 0.000 2.487 252 Y HA 0.627 5.178 4.550 0.002 0.000 0.337 252 Y C 0.233 176.082 175.900 -0.084 0.000 1.076 252 Y CA -1.028 57.024 58.100 -0.080 0.000 1.115 252 Y CB 1.842 40.263 38.460 -0.065 0.000 1.235 252 Y HN 0.507 nan 8.280 nan 0.000 0.468 253 K N 3.351 123.810 120.400 0.098 0.000 2.449 253 K HA 0.465 4.786 4.320 0.002 0.000 0.257 253 K C -1.699 174.927 176.600 0.044 0.000 0.989 253 K CA -0.374 55.932 56.287 0.033 0.000 0.916 253 K CB 0.341 32.841 32.500 -0.000 0.000 1.136 253 K HN 0.541 nan 8.250 nan 0.000 0.439 254 I N 3.530 124.116 120.570 0.026 0.000 2.336 254 I HA 0.237 4.408 4.170 0.002 0.000 0.292 254 I C 0.998 177.116 176.117 0.001 0.000 0.991 254 I CA -0.621 60.685 61.300 0.009 0.000 1.227 254 I CB 0.942 38.935 38.000 -0.011 0.000 1.366 254 I HN 0.738 nan 8.210 nan 0.000 0.466 255 G N 3.593 112.393 108.800 0.001 0.000 2.305 255 G HA2 0.339 4.300 3.960 0.002 0.000 0.243 255 G HA3 0.339 4.300 3.960 0.002 0.000 0.243 255 G C 1.007 175.905 174.900 -0.003 0.000 1.288 255 G CA 0.425 45.524 45.100 -0.001 0.000 0.901 255 G HN 1.203 nan 8.290 nan 0.000 0.516 256 G N 1.415 110.213 108.800 -0.002 0.000 2.184 256 G HA2 -0.322 3.639 3.960 0.002 0.000 0.264 256 G HA3 -0.322 3.639 3.960 0.002 0.000 0.264 256 G C 0.994 175.894 174.900 -0.001 0.000 0.975 256 G CA 0.854 45.954 45.100 -0.001 0.000 0.642 256 G HN 0.743 nan 8.290 nan 0.000 0.536 257 I N -0.795 119.773 120.570 -0.003 0.000 4.228 257 I HA 0.504 4.675 4.170 0.002 0.000 0.298 257 I C 1.732 177.847 176.117 -0.004 0.000 1.206 257 I CA 0.955 62.253 61.300 -0.002 0.000 1.322 257 I CB 0.638 38.634 38.000 -0.006 0.000 1.411 257 I HN 1.015 nan 8.210 nan 0.000 0.454 258 G N 0.918 109.713 108.800 -0.007 0.000 2.464 258 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 258 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 258 G C -0.203 174.683 174.900 -0.023 0.000 1.186 258 G CA -0.304 44.788 45.100 -0.014 0.000 1.010 258 G HN 0.028 nan 8.290 nan 0.000 0.585 259 T N 0.846 115.375 114.554 -0.043 0.000 2.814 259 T HA 0.483 4.834 4.350 0.002 0.000 0.297 259 T C 0.097 174.738 174.700 -0.100 0.000 0.956 259 T CA 0.346 62.400 62.100 -0.076 0.000 1.123 259 T CB 1.277 70.076 68.868 -0.115 0.000 0.902 259 T HN 1.160 nan 8.240 nan 0.000 0.528 260 V N 7.806 127.669 119.914 -0.084 0.000 2.380 260 V HA 0.298 4.419 4.120 0.002 0.000 0.272 260 V C -2.132 173.892 176.094 -0.116 0.000 1.011 260 V CA -1.819 60.414 62.300 -0.112 0.000 0.826 260 V CB 1.209 33.016 31.823 -0.026 0.000 1.040 260 V HN 0.704 nan 8.190 nan 0.000 0.441 261 P HA 0.414 nan 4.420 nan 0.000 0.277 261 P C -0.843 176.374 177.300 -0.138 0.000 1.240 261 P CA -0.169 62.754 63.100 -0.296 0.000 0.798 261 P CB 2.256 33.685 31.700 -0.453 0.000 0.979 262 V N 0.960 120.922 119.914 0.080 0.000 2.789 262 V HA 0.863 4.984 4.120 0.002 0.000 0.311 262 V C 0.462 176.666 176.094 0.184 0.000 1.073 262 V CA -0.204 62.206 62.300 0.184 0.000 0.921 262 V CB 1.892 33.854 31.823 0.232 0.000 1.009 262 V HN 1.017 nan 8.190 nan 0.000 0.426 263 G N 2.903 111.822 108.800 0.198 0.000 2.441 263 G HA2 0.511 4.472 3.960 0.002 0.000 0.294 263 G HA3 0.511 4.472 3.960 0.002 0.000 0.294 263 G C -1.821 173.137 174.900 0.096 0.000 1.393 263 G CA -0.949 44.235 45.100 0.141 0.000 0.796 263 G HN 0.667 nan 8.290 nan 0.000 0.494 264 R N 0.051 120.582 120.500 0.052 0.000 2.349 264 R HA 0.568 4.909 4.340 0.002 0.000 0.299 264 R C -0.442 175.850 176.300 -0.013 0.000 1.027 264 R CA -0.486 55.623 56.100 0.015 0.000 0.958 264 R CB 1.343 31.646 30.300 0.005 0.000 1.047 264 R HN 0.279 nan 8.270 nan 0.000 0.468 265 V N 5.553 125.446 119.914 -0.034 0.000 2.439 265 V HA 0.018 4.140 4.120 0.002 0.000 0.271 265 V C 0.868 176.929 176.094 -0.054 0.000 1.040 265 V CA 0.227 62.488 62.300 -0.065 0.000 1.002 265 V CB 1.208 32.986 31.823 -0.075 0.000 1.000 265 V HN 0.891 nan 8.190 nan 0.000 0.477 266 E N 2.606 122.769 120.200 -0.063 0.000 2.127 266 E HA 0.066 4.417 4.350 0.002 0.000 0.191 266 E C 0.911 177.493 176.600 -0.031 0.000 0.964 266 E CA 0.916 57.288 56.400 -0.047 0.000 0.832 266 E CB 0.523 30.189 29.700 -0.056 0.000 0.790 266 E HN 0.836 nan 8.360 nan 0.000 0.465 267 T N -2.311 112.229 114.554 -0.023 0.000 2.896 267 T HA 0.624 4.976 4.350 0.002 0.000 0.297 267 T C 0.571 175.266 174.700 -0.008 0.000 1.108 267 T CA -0.269 61.841 62.100 0.017 0.000 1.004 267 T CB 2.637 71.599 68.868 0.156 0.000 1.159 267 T HN 0.296 nan 8.240 nan 0.000 0.499 268 G N 0.115 108.911 108.800 -0.006 0.000 2.698 268 G HA2 0.078 4.039 3.960 0.002 0.000 0.233 268 G HA3 0.078 4.039 3.960 0.002 0.000 0.233 268 G C -0.866 174.003 174.900 -0.053 0.000 1.352 268 G CA -0.323 44.761 45.100 -0.027 0.000 0.879 268 G HN 1.589 nan 8.290 nan 0.000 0.567 269 V N 0.356 120.231 119.914 -0.066 0.000 2.709 269 V HA 0.682 4.803 4.120 0.002 0.000 0.308 269 V C 0.292 176.319 176.094 -0.111 0.000 1.062 269 V CA -0.424 61.829 62.300 -0.078 0.000 0.901 269 V CB 1.844 33.634 31.823 -0.056 0.000 1.003 269 V HN 0.945 nan 8.190 nan 0.000 0.425 270 I N 3.974 124.461 120.570 -0.139 0.000 2.412 270 I HA 0.608 4.779 4.170 0.002 0.000 0.296 270 I C -0.548 175.486 176.117 -0.138 0.000 0.987 270 I CA -0.265 60.920 61.300 -0.192 0.000 1.180 270 I CB 1.195 38.996 38.000 -0.331 0.000 1.340 270 I HN 0.649 nan 8.210 nan 0.000 0.455 271 K N 7.688 128.017 120.400 -0.119 0.000 2.469 271 K HA 0.526 4.847 4.320 0.002 0.000 0.254 271 K C -2.682 173.888 176.600 -0.051 0.000 0.939 271 K CA -1.715 54.531 56.287 -0.070 0.000 0.812 271 K CB 1.910 34.380 32.500 -0.050 0.000 1.301 271 K HN 0.323 nan 8.250 nan 0.000 0.433 272 P HA 0.000 nan 4.420 nan 0.000 0.268 272 P C 0.479 177.778 177.300 -0.001 0.000 1.205 272 P CA 0.659 63.761 63.100 0.005 0.000 0.771 272 P CB 0.795 32.505 31.700 0.017 0.000 0.858 273 G N 1.566 110.371 108.800 0.008 0.000 2.213 273 G HA2 -0.226 3.736 3.960 0.002 0.000 0.226 273 G HA3 -0.226 3.736 3.960 0.002 0.000 0.226 273 G C 0.196 175.092 174.900 -0.007 0.000 0.992 273 G CA -0.175 44.927 45.100 0.003 0.000 0.632 273 G HN 0.453 nan 8.290 nan 0.000 0.511 274 M N 0.703 120.289 119.600 -0.022 0.000 2.228 274 M HA 0.528 5.010 4.480 0.002 0.000 0.326 274 M C 0.306 176.590 176.300 -0.027 0.000 1.122 274 M CA -0.230 55.048 55.300 -0.038 0.000 1.161 274 M CB 1.626 34.183 32.600 -0.072 0.000 1.437 274 M HN -0.079 nan 8.290 nan 0.000 0.465 275 V N 3.214 123.109 119.914 -0.032 0.000 2.347 275 V HA 0.413 4.534 4.120 0.002 0.000 0.280 275 V C -0.196 175.864 176.094 -0.057 0.000 1.021 275 V CA -0.658 61.630 62.300 -0.020 0.000 0.847 275 V CB 1.290 33.107 31.823 -0.010 0.000 0.990 275 V HN 0.689 nan 8.190 nan 0.000 0.444 276 V N 2.575 122.446 119.914 -0.072 0.000 2.994 276 V HA 0.839 4.960 4.120 0.002 0.000 0.318 276 V C -0.103 175.876 176.094 -0.190 0.000 1.085 276 V CA -0.353 61.841 62.300 -0.176 0.000 0.998 276 V CB 2.121 33.772 31.823 -0.286 0.000 1.063 276 V HN 0.710 nan 8.190 nan 0.000 0.447 277 T N 2.587 116.976 114.554 -0.275 0.000 2.863 277 T HA 0.704 5.055 4.350 0.002 0.000 0.285 277 T C -1.068 173.436 174.700 -0.327 0.000 1.009 277 T CA 0.062 62.053 62.100 -0.182 0.000 0.989 277 T CB 1.214 70.031 68.868 -0.085 0.000 1.004 277 T HN 0.513 nan 8.240 nan 0.000 0.455 278 F N 1.839 121.796 119.950 0.012 0.000 2.411 278 F HA 0.654 5.182 4.527 0.001 0.000 0.352 278 F C 0.501 176.297 175.800 -0.006 0.000 1.123 278 F CA -0.890 57.115 58.000 0.009 0.000 1.044 278 F CB 1.208 40.221 39.000 0.021 0.000 1.135 278 F HN 0.618 nan 8.300 nan 0.000 0.461 279 A N 5.491 128.383 122.820 0.121 0.000 2.303 279 A HA 0.690 5.012 4.320 0.002 0.000 0.320 279 A C -2.218 175.409 177.584 0.072 0.000 1.192 279 A CA -1.422 50.656 52.037 0.069 0.000 0.821 279 A CB 1.127 20.128 19.000 0.002 0.000 1.188 279 A HN 0.493 nan 8.150 nan 0.000 0.492 280 P HA 0.144 nan 4.420 nan 0.000 0.260 280 P C 1.285 178.611 177.300 0.044 0.000 1.222 280 P CA 0.906 64.033 63.100 0.044 0.000 0.843 280 P CB 0.620 32.342 31.700 0.037 0.000 1.159 281 A N 0.933 123.786 122.820 0.054 0.000 1.902 281 A HA 0.215 4.536 4.320 0.002 0.000 0.217 281 A C 1.861 179.477 177.584 0.053 0.000 1.181 281 A CA 2.022 54.087 52.037 0.046 0.000 0.623 281 A CB -1.736 17.288 19.000 0.040 0.000 0.818 281 A HN 0.264 nan 8.150 nan 0.000 0.443 282 G N -2.185 106.661 108.800 0.076 0.000 2.132 282 G HA2 -0.144 3.818 3.960 0.002 0.000 0.234 282 G HA3 -0.144 3.818 3.960 0.002 0.000 0.234 282 G C 0.090 175.042 174.900 0.086 0.000 0.989 282 G CA 0.045 45.185 45.100 0.066 0.000 0.676 282 G HN 0.905 nan 8.290 nan 0.000 0.522 283 V N 1.209 121.203 119.914 0.135 0.000 2.614 283 V HA 0.549 4.671 4.120 0.002 0.000 0.291 283 V C 0.858 177.081 176.094 0.214 0.000 1.049 283 V CA 0.669 63.060 62.300 0.152 0.000 1.038 283 V CB 1.401 33.305 31.823 0.136 0.000 0.980 283 V HN 0.353 nan 8.190 nan 0.000 0.481 284 T N 3.683 118.322 114.554 0.143 0.000 2.856 284 T HA 0.686 5.038 4.350 0.002 0.000 0.283 284 T C -0.172 174.604 174.700 0.128 0.000 1.008 284 T CA -0.380 61.790 62.100 0.117 0.000 0.997 284 T CB 1.819 70.719 68.868 0.055 0.000 0.992 284 T HN 0.899 nan 8.240 nan 0.000 0.454 285 T N 0.850 115.482 114.554 0.131 0.000 2.700 285 T HA 0.357 4.709 4.350 0.002 0.000 0.307 285 T C -1.930 172.833 174.700 0.106 0.000 1.580 285 T CA -0.708 61.469 62.100 0.129 0.000 0.992 285 T CB 1.765 70.745 68.868 0.187 0.000 1.577 285 T HN 0.674 nan 8.240 nan 0.000 0.496 286 E N 1.292 121.549 120.200 0.095 0.000 2.266 286 E HA 0.559 4.910 4.350 0.002 0.000 0.277 286 E C -0.768 175.901 176.600 0.116 0.000 1.018 286 E CA -0.645 55.802 56.400 0.077 0.000 0.840 286 E CB 1.244 30.976 29.700 0.054 0.000 1.082 286 E HN 0.427 nan 8.360 nan 0.000 0.395 287 V N 6.246 126.222 119.914 0.103 0.000 2.427 287 V HA 0.015 4.136 4.120 0.002 0.000 0.268 287 V C 1.037 177.198 176.094 0.111 0.000 1.046 287 V CA -0.164 62.227 62.300 0.153 0.000 0.970 287 V CB 0.916 32.781 31.823 0.070 0.000 1.001 287 V HN 0.684 nan 8.190 nan 0.000 0.476 288 K N 2.966 123.443 120.400 0.127 0.000 2.067 288 K HA 0.107 4.429 4.320 0.002 0.000 0.203 288 K C 0.815 177.461 176.600 0.076 0.000 1.048 288 K CA 0.976 57.313 56.287 0.084 0.000 0.954 288 K CB 0.073 32.616 32.500 0.072 0.000 0.737 288 K HN 0.816 nan 8.250 nan 0.000 0.444 289 S N -1.171 114.590 115.700 0.102 0.000 2.587 289 S HA 0.549 5.021 4.470 0.002 0.000 0.269 289 S C -1.007 173.667 174.600 0.124 0.000 1.154 289 S CA -1.038 57.213 58.200 0.084 0.000 0.824 289 S CB 1.885 65.122 63.200 0.061 0.000 1.118 289 S HN -0.188 nan 8.310 nan 0.000 0.462 290 V N 1.363 121.332 119.914 0.092 0.000 2.588 290 V HA 0.649 4.771 4.120 0.002 0.000 0.304 290 V C -0.605 175.535 176.094 0.077 0.000 1.042 290 V CA -0.450 61.915 62.300 0.108 0.000 0.877 290 V CB 1.579 33.431 31.823 0.048 0.000 0.996 290 V HN 0.978 nan 8.190 nan 0.000 0.425 291 E N 3.745 123.998 120.200 0.088 0.000 2.312 291 E HA 0.735 5.086 4.350 0.002 0.000 0.267 291 E C -1.081 175.555 176.600 0.059 0.000 0.894 291 E CA -0.884 55.552 56.400 0.060 0.000 0.773 291 E CB 3.126 32.853 29.700 0.045 0.000 1.241 291 E HN 0.634 nan 8.360 nan 0.000 0.432 292 M N 2.712 122.345 119.600 0.055 0.000 2.238 292 M HA 0.231 4.712 4.480 0.002 0.000 0.278 292 M C -0.539 175.825 176.300 0.108 0.000 1.040 292 M CA -0.161 55.176 55.300 0.062 0.000 0.969 292 M CB 1.025 33.658 32.600 0.055 0.000 1.694 292 M HN 0.813 nan 8.290 nan 0.000 0.472 293 H N 2.034 121.057 119.070 -0.077 0.000 1.452 293 H HA -0.280 4.277 4.556 0.002 0.000 0.090 293 H C -0.198 175.011 175.328 -0.198 0.000 0.648 293 H CA 2.747 58.698 56.048 -0.161 0.000 1.901 293 H CB -0.491 29.217 29.762 -0.091 0.000 2.257 293 H HN 0.876 nan 8.280 nan 0.000 0.961 294 H N 1.654 120.675 119.070 -0.082 0.000 2.595 294 H HA 0.221 4.778 4.556 0.002 0.000 0.265 294 H C 0.243 175.542 175.328 -0.048 0.000 0.953 294 H CA 0.624 56.611 56.048 -0.102 0.000 1.197 294 H CB 0.419 30.059 29.762 -0.202 0.000 1.438 294 H HN 0.410 nan 8.280 nan 0.000 0.531 295 E N 1.760 122.009 120.200 0.081 0.000 2.343 295 E HA 0.144 4.495 4.350 0.002 0.000 0.269 295 E C -0.021 176.607 176.600 0.046 0.000 1.047 295 E CA -0.317 56.115 56.400 0.054 0.000 0.874 295 E CB 1.665 31.391 29.700 0.043 0.000 1.033 295 E HN 0.193 nan 8.360 nan 0.000 0.409 296 Q N 2.586 122.407 119.800 0.036 0.000 2.243 296 Q HA 0.341 4.682 4.340 0.002 0.000 0.252 296 Q C -1.215 174.802 176.000 0.028 0.000 0.909 296 Q CA -0.395 55.428 55.803 0.033 0.000 0.922 296 Q CB 0.707 29.462 28.738 0.028 0.000 1.215 296 Q HN 0.450 nan 8.270 nan 0.000 0.427 297 L N 2.899 124.139 121.223 0.028 0.000 2.330 297 L HA 0.323 4.665 4.340 0.002 0.000 0.271 297 L C 1.009 177.886 176.870 0.011 0.000 1.013 297 L CA -0.485 54.366 54.840 0.019 0.000 0.816 297 L CB 1.721 43.789 42.059 0.016 0.000 1.287 297 L HN 0.864 nan 8.230 nan 0.000 0.435 298 E N 1.070 121.273 120.200 0.005 0.000 2.250 298 E HA -0.019 4.333 4.350 0.002 0.000 0.192 298 E C -0.127 176.466 176.600 -0.011 0.000 0.986 298 E CA 0.108 56.507 56.400 -0.001 0.000 0.849 298 E CB 0.381 30.081 29.700 0.000 0.000 0.797 298 E HN 0.646 nan 8.360 nan 0.000 0.482 299 Q N -0.338 119.454 119.800 -0.013 0.000 2.426 299 Q HA 0.536 4.877 4.340 0.002 0.000 0.278 299 Q C -1.065 174.918 176.000 -0.029 0.000 1.007 299 Q CA -0.995 54.791 55.803 -0.028 0.000 0.850 299 Q CB 1.563 30.284 28.738 -0.029 0.000 1.427 299 Q HN 0.091 nan 8.270 nan 0.000 0.391 300 G N 1.178 109.948 108.800 -0.050 0.000 2.370 300 G HA2 0.556 4.518 3.960 0.002 0.000 0.317 300 G HA3 0.556 4.518 3.960 0.002 0.000 0.317 300 G C -0.162 174.705 174.900 -0.056 0.000 1.162 300 G CA -0.386 44.685 45.100 -0.048 0.000 0.922 300 G HN 0.729 nan 8.290 nan 0.000 0.454 301 V N 0.537 120.427 119.914 -0.040 0.000 3.093 301 V HA 0.765 4.887 4.120 0.002 0.000 0.320 301 V C -2.537 173.533 176.094 -0.040 0.000 1.093 301 V CA -3.091 59.186 62.300 -0.038 0.000 1.016 301 V CB 1.864 33.674 31.823 -0.023 0.000 1.096 301 V HN 0.462 nan 8.190 nan 0.000 0.452 302 P HA 0.254 nan 4.420 nan 0.000 0.260 302 P C 0.916 178.193 177.300 -0.039 0.000 1.172 302 P CA 2.074 65.151 63.100 -0.038 0.000 0.760 302 P CB 0.363 32.044 31.700 -0.032 0.000 0.773 303 G N 2.320 111.096 108.800 -0.041 0.000 2.232 303 G HA2 -0.175 3.786 3.960 0.002 0.000 0.226 303 G HA3 -0.175 3.786 3.960 0.002 0.000 0.226 303 G C -0.169 174.705 174.900 -0.044 0.000 0.996 303 G CA -0.400 44.673 45.100 -0.046 0.000 0.626 303 G HN 0.498 nan 8.290 nan 0.000 0.509 304 D N 0.904 121.282 120.400 -0.038 0.000 2.351 304 D HA 0.397 5.038 4.640 0.002 0.000 0.251 304 D C 0.129 176.421 176.300 -0.013 0.000 1.137 304 D CA -0.033 53.951 54.000 -0.027 0.000 0.879 304 D CB 0.874 41.661 40.800 -0.022 0.000 1.181 304 D HN 0.239 nan 8.370 nan 0.000 0.448 305 N N 1.352 120.049 118.700 -0.006 0.000 2.500 305 N HA 0.286 5.027 4.740 0.002 0.000 0.236 305 N C -0.871 174.661 175.510 0.036 0.000 1.022 305 N CA -0.465 52.593 53.050 0.014 0.000 0.935 305 N CB 0.613 39.101 38.487 0.001 0.000 1.147 305 N HN 0.171 nan 8.380 nan 0.000 0.512 306 V N 0.314 120.271 119.914 0.072 0.000 2.919 306 V HA 0.944 5.065 4.120 0.002 0.000 0.316 306 V C 0.595 176.808 176.094 0.198 0.000 1.077 306 V CA -0.956 61.408 62.300 0.106 0.000 0.977 306 V CB 1.504 33.378 31.823 0.084 0.000 1.039 306 V HN 0.422 nan 8.190 nan 0.000 0.441 307 G N 2.362 111.268 108.800 0.178 0.000 2.400 307 G HA2 0.788 4.750 3.960 0.002 0.000 0.333 307 G HA3 0.788 4.750 3.960 0.002 0.000 0.333 307 G C -1.197 173.893 174.900 0.316 0.000 1.143 307 G CA -0.582 44.631 45.100 0.189 0.000 0.914 307 G HN 1.435 nan 8.290 nan 0.000 0.480 308 F N -0.530 119.453 119.950 0.055 0.000 2.619 308 F HA 0.546 5.073 4.527 0.001 0.000 0.308 308 F C -1.005 174.836 175.800 0.068 0.000 1.097 308 F CA -1.825 56.207 58.000 0.054 0.000 0.953 308 F CB 1.556 40.589 39.000 0.055 0.000 1.287 308 F HN 0.467 nan 8.300 nan 0.000 0.446 309 N N 2.142 120.923 118.700 0.134 0.000 2.421 309 N HA 0.682 5.423 4.740 0.002 0.000 0.285 309 N C -1.529 174.036 175.510 0.092 0.000 1.027 309 N CA -0.608 52.463 53.050 0.036 0.000 0.918 309 N CB 2.002 40.514 38.487 0.042 0.000 1.152 309 N HN 0.784 nan 8.380 nan 0.000 0.485 310 V N 0.378 120.316 119.914 0.039 0.000 2.876 310 V HA 0.635 4.756 4.120 0.002 0.000 0.312 310 V C -0.794 175.325 176.094 0.043 0.000 1.085 310 V CA -1.014 61.344 62.300 0.097 0.000 0.945 310 V CB 1.798 33.727 31.823 0.177 0.000 1.017 310 V HN 0.490 nan 8.190 nan 0.000 0.428 311 K N 1.684 122.117 120.400 0.054 0.000 2.123 311 K HA 0.514 4.835 4.320 0.002 0.000 0.248 311 K C 0.157 176.772 176.600 0.025 0.000 0.969 311 K CA -0.612 55.692 56.287 0.028 0.000 0.882 311 K CB 0.577 33.094 32.500 0.029 0.000 1.080 311 K HN 0.899 nan 8.250 nan 0.000 0.441 312 N N -0.466 118.238 118.700 0.007 0.000 2.716 312 N HA -0.159 4.582 4.740 0.002 0.000 0.250 312 N C -1.211 174.294 175.510 -0.008 0.000 1.033 312 N CA 0.620 53.671 53.050 0.001 0.000 0.727 312 N CB -1.160 37.334 38.487 0.012 0.000 0.950 312 N HN 0.243 nan 8.380 nan 0.000 0.541 313 V N -0.121 119.772 119.914 -0.036 0.000 2.569 313 V HA 0.427 4.548 4.120 0.002 0.000 0.301 313 V C 0.422 176.456 176.094 -0.101 0.000 1.044 313 V CA -0.926 61.324 62.300 -0.083 0.000 0.874 313 V CB 2.045 33.778 31.823 -0.150 0.000 1.002 313 V HN 0.348 nan 8.190 nan 0.000 0.424 314 S N 3.035 118.677 115.700 -0.097 0.000 2.632 314 S HA 0.422 4.893 4.470 0.002 0.000 0.271 314 S C 1.252 175.778 174.600 -0.124 0.000 1.260 314 S CA -0.049 58.097 58.200 -0.089 0.000 1.010 314 S CB 1.703 64.863 63.200 -0.067 0.000 0.965 314 S HN 1.245 nan 8.310 nan 0.000 0.534 315 V N -0.383 119.464 119.914 -0.111 0.000 2.913 315 V HA -0.006 4.116 4.120 0.002 0.000 0.260 315 V C 2.176 178.195 176.094 -0.125 0.000 1.098 315 V CA 1.714 63.934 62.300 -0.132 0.000 1.121 315 V CB -1.296 30.461 31.823 -0.110 0.000 0.714 315 V HN 0.969 nan 8.190 nan 0.000 0.487 316 K N 1.242 121.583 120.400 -0.099 0.000 2.296 316 K HA -0.092 4.230 4.320 0.002 0.000 0.200 316 K C 2.131 178.679 176.600 -0.087 0.000 1.048 316 K CA 1.240 57.477 56.287 -0.082 0.000 0.966 316 K CB 0.044 32.507 32.500 -0.061 0.000 0.754 316 K HN 0.848 nan 8.250 nan 0.000 0.466 317 E N 0.595 120.732 120.200 -0.106 0.000 2.447 317 E HA 0.024 4.376 4.350 0.002 0.000 0.195 317 E C 0.551 177.069 176.600 -0.137 0.000 1.028 317 E CA 0.022 56.361 56.400 -0.102 0.000 0.876 317 E CB -0.074 29.574 29.700 -0.087 0.000 0.885 317 E HN 0.343 nan 8.360 nan 0.000 0.500 318 I N -0.846 119.605 120.570 -0.198 0.000 2.689 318 I HA 0.624 4.796 4.170 0.002 0.000 0.299 318 I C -0.579 175.436 176.117 -0.171 0.000 1.059 318 I CA -1.522 59.635 61.300 -0.238 0.000 1.055 318 I CB 2.157 39.839 38.000 -0.529 0.000 1.243 318 I HN -0.075 nan 8.210 nan 0.000 0.425 319 R N 2.905 123.341 120.500 -0.107 0.000 2.795 319 R HA 0.517 4.858 4.340 0.002 0.000 0.268 319 R C -0.984 175.294 176.300 -0.037 0.000 1.041 319 R CA -1.149 54.902 56.100 -0.082 0.000 0.927 319 R CB 1.191 31.452 30.300 -0.065 0.000 1.235 319 R HN 0.764 nan 8.270 nan 0.000 0.463 320 R N -0.029 120.445 120.500 -0.043 0.000 2.583 320 R HA 0.165 4.507 4.340 0.002 0.000 0.274 320 R C 0.460 176.776 176.300 0.026 0.000 0.998 320 R CA 2.215 58.309 56.100 -0.010 0.000 1.081 320 R CB -0.001 30.278 30.300 -0.035 0.000 0.940 320 R HN 0.949 nan 8.270 nan 0.000 0.413 321 G N 2.724 111.571 108.800 0.078 0.000 2.279 321 G HA2 -0.287 3.675 3.960 0.002 0.000 0.223 321 G HA3 -0.287 3.675 3.960 0.002 0.000 0.223 321 G C -0.055 174.960 174.900 0.191 0.000 1.015 321 G CA 0.131 45.297 45.100 0.110 0.000 0.621 321 G HN 0.701 nan 8.290 nan 0.000 0.506 322 N N -0.252 118.527 118.700 0.132 0.000 2.399 322 N HA 0.459 5.200 4.740 0.002 0.000 0.250 322 N C -0.474 175.121 175.510 0.142 0.000 1.272 322 N CA 0.198 53.331 53.050 0.140 0.000 0.928 322 N CB 1.482 40.049 38.487 0.133 0.000 1.158 322 N HN 0.119 nan 8.380 nan 0.000 0.463 323 V N 0.932 120.896 119.914 0.084 0.000 2.487 323 V HA 0.240 4.362 4.120 0.002 0.000 0.298 323 V C -0.281 175.789 176.094 -0.041 0.000 1.028 323 V CA -0.831 61.443 62.300 -0.044 0.000 0.860 323 V CB 1.420 33.122 31.823 -0.202 0.000 0.991 323 V HN 0.782 nan 8.190 nan 0.000 0.427 324 C N 4.652 123.898 119.300 -0.090 0.000 2.330 324 C HA 0.941 5.402 4.460 0.002 0.000 0.344 324 C C 0.724 175.526 174.990 -0.313 0.000 1.273 324 C CA 0.417 59.249 59.018 -0.311 0.000 1.879 324 C CB -0.371 27.209 27.740 -0.267 0.000 2.376 324 C HN 1.119 nan 8.230 nan 0.000 0.534 325 G N 3.598 112.193 108.800 -0.343 0.000 2.866 325 G HA2 0.448 4.410 3.960 0.002 0.000 0.289 325 G HA3 0.448 4.410 3.960 0.002 0.000 0.289 325 G C -1.770 172.985 174.900 -0.242 0.000 1.396 325 G CA -0.202 44.734 45.100 -0.274 0.000 0.848 325 G HN 0.669 nan 8.290 nan 0.000 0.515 326 D N 0.121 120.415 120.400 -0.176 0.000 2.277 326 D HA 0.459 5.101 4.640 0.002 0.000 0.249 326 D C 1.304 177.544 176.300 -0.099 0.000 1.134 326 D CA 0.168 54.090 54.000 -0.131 0.000 0.863 326 D CB 1.673 42.415 40.800 -0.096 0.000 1.143 326 D HN 0.396 nan 8.370 nan 0.000 0.458 327 A N 4.742 127.511 122.820 -0.085 0.000 2.121 327 A HA -0.124 4.198 4.320 0.002 0.000 0.218 327 A C 1.324 178.885 177.584 -0.038 0.000 1.154 327 A CA 0.933 52.936 52.037 -0.056 0.000 0.679 327 A CB -0.143 18.832 19.000 -0.041 0.000 0.795 327 A HN 0.615 nan 8.150 nan 0.000 0.458 328 K N -0.957 119.420 120.400 -0.038 0.000 2.593 328 K HA 0.240 4.562 4.320 0.002 0.000 0.208 328 K C -0.594 175.992 176.600 -0.023 0.000 1.051 328 K CA -0.274 55.998 56.287 -0.026 0.000 1.111 328 K CB -0.165 32.322 32.500 -0.023 0.000 0.849 328 K HN 0.150 nan 8.250 nan 0.000 0.479 329 N N 1.948 120.634 118.700 -0.024 0.000 3.151 329 N HA 0.015 4.757 4.740 0.002 0.000 0.219 329 N C -1.631 173.879 175.510 0.000 0.000 1.434 329 N CA -0.134 52.910 53.050 -0.011 0.000 0.767 329 N CB 0.425 38.904 38.487 -0.015 0.000 1.564 329 N HN 0.303 nan 8.380 nan 0.000 0.612 330 D N 1.467 121.873 120.400 0.010 0.000 2.803 330 D HA -0.126 4.515 4.640 0.002 0.000 0.233 330 D C -2.188 174.103 176.300 -0.015 0.000 1.182 330 D CA 0.292 54.308 54.000 0.026 0.000 0.726 330 D CB 0.039 40.897 40.800 0.096 0.000 0.987 330 D HN 0.396 nan 8.370 nan 0.000 0.412 331 P HA 0.148 nan 4.420 nan 0.000 0.266 331 P C -2.410 174.838 177.300 -0.087 0.000 1.195 331 P CA -0.853 62.203 63.100 -0.075 0.000 0.768 331 P CB 0.183 31.849 31.700 -0.055 0.000 0.838 332 P HA 0.228 nan 4.420 nan 0.000 0.272 332 P C -0.567 176.689 177.300 -0.072 0.000 1.223 332 P CA 0.108 63.123 63.100 -0.142 0.000 0.784 332 P CB 0.979 32.561 31.700 -0.197 0.000 0.923 333 K N 0.560 120.930 120.400 -0.051 0.000 2.477 333 K HA 0.579 4.901 4.320 0.002 0.000 0.255 333 K C 0.339 176.938 176.600 -0.002 0.000 0.952 333 K CA -0.833 55.445 56.287 -0.015 0.000 0.826 333 K CB 2.087 34.586 32.500 -0.001 0.000 1.331 333 K HN 0.521 nan 8.250 nan 0.000 0.437 334 G N 0.254 109.063 108.800 0.015 0.000 2.634 334 G HA2 0.351 4.313 3.960 0.002 0.000 0.255 334 G HA3 0.351 4.313 3.960 0.002 0.000 0.255 334 G C -0.135 174.787 174.900 0.037 0.000 1.205 334 G CA -0.397 44.719 45.100 0.027 0.000 0.884 334 G HN 0.773 nan 8.290 nan 0.000 0.549 335 C N -1.802 117.532 119.300 0.057 0.000 2.889 335 C HA 0.850 5.311 4.460 0.002 0.000 0.307 335 C C 1.303 176.343 174.990 0.083 0.000 1.251 335 C CA -0.035 59.032 59.018 0.081 0.000 1.593 335 C CB 1.422 29.238 27.740 0.128 0.000 2.104 335 C HN 1.027 nan 8.230 nan 0.000 0.476 336 A N 1.396 124.262 122.820 0.076 0.000 2.044 336 A HA 0.587 4.908 4.320 0.002 0.000 0.213 336 A C 0.958 178.576 177.584 0.055 0.000 1.169 336 A CA 1.113 53.182 52.037 0.054 0.000 0.724 336 A CB -0.480 18.543 19.000 0.039 0.000 0.840 336 A HN 2.101 nan 8.150 nan 0.000 0.463 337 S N -2.035 113.720 115.700 0.091 0.000 2.643 337 S HA 0.633 5.104 4.470 0.002 0.000 0.266 337 S C -0.983 173.734 174.600 0.195 0.000 1.130 337 S CA -0.412 57.824 58.200 0.060 0.000 0.817 337 S CB 0.497 63.690 63.200 -0.011 0.000 1.107 337 S HN 1.317 nan 8.310 nan 0.000 0.471 338 F N -0.766 119.224 119.950 0.068 0.000 2.641 338 F HA 0.805 5.333 4.527 0.003 0.000 0.308 338 F C -1.520 174.370 175.800 0.151 0.000 1.105 338 F CA -0.968 57.081 58.000 0.082 0.000 0.964 338 F CB 1.034 40.060 39.000 0.044 0.000 1.294 338 F HN 0.517 nan 8.300 nan 0.000 0.442 339 N N 1.794 120.687 118.700 0.322 0.000 2.400 339 N HA 0.783 5.524 4.740 0.002 0.000 0.288 339 N C -1.120 174.609 175.510 0.365 0.000 1.024 339 N CA -0.535 52.663 53.050 0.246 0.000 0.894 339 N CB 2.009 40.576 38.487 0.133 0.000 1.173 339 N HN 1.050 nan 8.380 nan 0.000 0.487 340 A N 0.766 123.835 122.820 0.416 0.000 2.515 340 A HA 0.695 5.017 4.320 0.002 0.000 0.296 340 A C -0.544 177.196 177.584 0.260 0.000 1.094 340 A CA -0.633 51.643 52.037 0.399 0.000 0.718 340 A CB 1.028 20.417 19.000 0.648 0.000 1.307 340 A HN 0.411 nan 8.150 nan 0.000 0.408 341 T N 1.475 116.103 114.554 0.124 0.000 2.743 341 T HA 0.491 4.842 4.350 0.002 0.000 0.293 341 T C -0.324 174.392 174.700 0.026 0.000 0.945 341 T CA -0.017 62.115 62.100 0.053 0.000 1.030 341 T CB 0.460 69.318 68.868 -0.016 0.000 0.912 341 T HN 0.478 nan 8.240 nan 0.000 0.483 342 V N 5.448 125.416 119.914 0.090 0.000 2.459 342 V HA 0.447 4.569 4.120 0.002 0.000 0.295 342 V C -0.300 175.839 176.094 0.075 0.000 1.029 342 V CA -0.971 61.392 62.300 0.106 0.000 0.874 342 V CB 1.575 33.573 31.823 0.293 0.000 0.985 342 V HN 0.690 nan 8.190 nan 0.000 0.438 343 I N 5.181 125.770 120.570 0.032 0.000 2.362 343 I HA 0.351 4.522 4.170 0.002 0.000 0.289 343 I C 0.045 176.212 176.117 0.083 0.000 0.994 343 I CA -0.682 60.642 61.300 0.041 0.000 1.158 343 I CB 1.652 39.653 38.000 0.001 0.000 1.315 343 I HN 0.256 nan 8.210 nan 0.000 0.451 344 V N 7.317 127.299 119.914 0.115 0.000 2.432 344 V HA 0.297 4.418 4.120 0.002 0.000 0.271 344 V C 0.714 176.892 176.094 0.140 0.000 1.046 344 V CA -0.464 61.928 62.300 0.154 0.000 0.945 344 V CB 0.998 32.935 31.823 0.191 0.000 0.992 344 V HN 0.460 nan 8.190 nan 0.000 0.471 345 L N 3.598 124.908 121.223 0.144 0.000 2.469 345 L HA 0.436 4.778 4.340 0.002 0.000 0.253 345 L C 0.630 177.627 176.870 0.212 0.000 1.143 345 L CA -0.818 54.103 54.840 0.136 0.000 0.804 345 L CB 0.413 42.532 42.059 0.101 0.000 1.214 345 L HN 0.538 nan 8.230 nan 0.000 0.476 346 N N 1.371 120.162 118.700 0.151 0.000 2.468 346 N HA 0.152 4.893 4.740 0.002 0.000 0.265 346 N C -0.700 174.936 175.510 0.210 0.000 1.199 346 N CA 0.155 53.285 53.050 0.134 0.000 0.928 346 N CB 0.104 38.636 38.487 0.075 0.000 1.059 346 N HN 0.575 nan 8.380 nan 0.000 0.467 347 H N -0.033 119.053 119.070 0.027 0.000 3.037 347 H HA 0.296 4.853 4.556 0.002 0.000 0.336 347 H C -3.113 172.219 175.328 0.007 0.000 1.323 347 H CA -1.343 54.720 56.048 0.024 0.000 1.159 347 H CB 0.925 30.709 29.762 0.038 0.000 1.882 347 H HN 0.234 nan 8.280 nan 0.000 0.535 348 P HA 0.335 nan 4.420 nan 0.000 0.225 348 P C 0.049 177.254 177.300 -0.157 0.000 1.768 348 P CA 0.473 63.508 63.100 -0.108 0.000 0.943 348 P CB -0.351 31.341 31.700 -0.012 0.000 1.936 349 G N -0.060 108.487 108.800 -0.421 0.000 2.506 349 G HA2 0.352 4.313 3.960 0.002 0.000 0.292 349 G HA3 0.352 4.313 3.960 0.002 0.000 0.292 349 G C -2.186 172.501 174.900 -0.354 0.000 1.425 349 G CA -0.538 44.391 45.100 -0.285 0.000 0.788 349 G HN 0.211 nan 8.290 nan 0.000 0.490 350 Q N -0.693 118.986 119.800 -0.201 0.000 2.394 350 Q HA 0.617 4.958 4.340 0.002 0.000 0.273 350 Q C -0.904 174.975 176.000 -0.202 0.000 1.089 350 Q CA -0.789 54.925 55.803 -0.147 0.000 0.812 350 Q CB 2.849 31.487 28.738 -0.166 0.000 1.353 350 Q HN 0.478 nan 8.270 nan 0.000 0.438 351 I N 1.433 121.911 120.570 -0.153 0.000 2.354 351 I HA 0.346 4.517 4.170 0.002 0.000 0.292 351 I C -0.362 175.677 176.117 -0.130 0.000 0.989 351 I CA -0.184 60.911 61.300 -0.341 0.000 1.188 351 I CB 1.786 39.564 38.000 -0.370 0.000 1.342 351 I HN 0.430 nan 8.210 nan 0.000 0.457 352 S N 3.742 119.348 115.700 -0.157 0.000 2.648 352 S HA 0.703 5.174 4.470 0.002 0.000 0.305 352 S C -0.071 174.539 174.600 0.018 0.000 1.094 352 S CA -0.747 57.446 58.200 -0.012 0.000 0.983 352 S CB 1.920 65.115 63.200 -0.009 0.000 1.101 352 S HN 0.709 nan 8.310 nan 0.000 0.514 353 A N 0.344 123.200 122.820 0.061 0.000 2.540 353 A HA 0.511 4.832 4.320 0.002 0.000 0.239 353 A C 1.429 179.057 177.584 0.073 0.000 1.061 353 A CA 0.627 52.711 52.037 0.079 0.000 0.758 353 A CB -1.045 17.989 19.000 0.056 0.000 0.991 353 A HN 1.832 nan 8.150 nan 0.000 0.502 354 G N 0.115 108.974 108.800 0.098 0.000 2.259 354 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 354 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 354 G C 0.231 175.205 174.900 0.123 0.000 1.001 354 G CA 0.242 45.392 45.100 0.084 0.000 0.627 354 G HN 1.563 nan 8.290 nan 0.000 0.501 355 Y N 2.241 122.514 120.300 -0.046 0.000 2.717 355 Y HA 0.446 4.998 4.550 0.002 0.000 0.330 355 Y C 0.702 176.616 175.900 0.024 0.000 1.217 355 Y CA 0.359 58.388 58.100 -0.118 0.000 1.506 355 Y CB 1.116 39.329 38.460 -0.411 0.000 1.268 355 Y HN 0.262 nan 8.280 nan 0.000 0.561 356 S N 8.335 123.889 115.700 -0.243 0.000 2.235 356 S HA 0.377 4.848 4.470 0.002 0.000 0.152 356 S C -2.757 171.675 174.600 -0.282 0.000 1.649 356 S CA -1.128 56.971 58.200 -0.168 0.000 1.277 356 S CB -0.244 62.927 63.200 -0.050 0.000 1.299 356 S HN 0.655 nan 8.310 nan 0.000 0.388 357 P HA 0.385 nan 4.420 nan 0.000 0.279 357 P C -0.410 176.792 177.300 -0.164 0.000 1.276 357 P CA -0.502 62.399 63.100 -0.333 0.000 0.801 357 P CB 0.833 32.259 31.700 -0.458 0.000 1.127 358 V N 1.001 120.822 119.914 -0.155 0.000 2.583 358 V HA 0.104 4.225 4.120 0.002 0.000 0.287 358 V C 0.554 176.551 176.094 -0.162 0.000 1.051 358 V CA -0.024 62.144 62.300 -0.221 0.000 1.010 358 V CB 0.449 32.064 31.823 -0.347 0.000 0.988 358 V HN 0.332 nan 8.190 nan 0.000 0.478 359 L N 4.448 125.551 121.223 -0.200 0.000 2.329 359 L HA 0.544 4.885 4.340 0.002 0.000 0.279 359 L C -0.135 176.649 176.870 -0.143 0.000 1.014 359 L CA 0.046 54.794 54.840 -0.153 0.000 0.814 359 L CB 1.805 43.662 42.059 -0.337 0.000 1.257 359 L HN 0.566 nan 8.230 nan 0.000 0.424 360 D N 1.840 122.225 120.400 -0.024 0.000 2.381 360 D HA 0.308 4.950 4.640 0.002 0.000 0.235 360 D C -1.209 175.080 176.300 -0.017 0.000 1.068 360 D CA -0.032 53.969 54.000 0.001 0.000 0.832 360 D CB 1.981 42.827 40.800 0.077 0.000 1.101 360 D HN 0.411 nan 8.370 nan 0.000 0.515 361 C N 6.193 125.404 119.300 -0.149 0.000 2.446 361 C HA 0.322 4.783 4.460 0.002 0.000 0.329 361 C C 1.008 175.752 174.990 -0.411 0.000 1.166 361 C CA -0.232 58.681 59.018 -0.175 0.000 1.341 361 C CB -0.523 27.066 27.740 -0.251 0.000 1.970 361 C HN 1.001 nan 8.230 nan 0.000 0.452 362 H N 2.709 121.783 119.070 0.007 0.000 1.452 362 H HA -0.309 4.249 4.556 0.003 0.000 0.090 362 H C 0.744 176.073 175.328 0.002 0.000 0.988 362 H CA 2.141 58.187 56.048 -0.002 0.000 1.901 362 H CB -1.946 27.805 29.762 -0.018 0.000 2.257 362 H HN 0.796 nan 8.280 nan 0.000 0.961 363 T N -0.434 114.223 114.554 0.172 0.000 3.122 363 T HA 0.710 5.062 4.350 0.002 0.000 0.250 363 T C 0.815 175.489 174.700 -0.043 0.000 1.067 363 T CA 0.261 62.403 62.100 0.070 0.000 0.966 363 T CB -0.072 68.878 68.868 0.136 0.000 1.002 363 T HN 0.837 nan 8.240 nan 0.000 0.542 364 A N 1.436 124.084 122.820 -0.286 0.000 2.316 364 A HA 0.523 4.844 4.320 0.002 0.000 0.284 364 A C -0.298 177.235 177.584 -0.085 0.000 1.115 364 A CA -0.654 51.259 52.037 -0.207 0.000 0.812 364 A CB 0.282 19.068 19.000 -0.356 0.000 1.064 364 A HN 0.654 nan 8.150 nan 0.000 0.489 365 H N 2.520 121.513 119.070 -0.128 0.000 2.917 365 H HA 0.540 5.097 4.556 0.002 0.000 0.279 365 H C -1.814 173.467 175.328 -0.079 0.000 1.211 365 H CA -0.184 55.807 56.048 -0.094 0.000 1.534 365 H CB 0.249 29.971 29.762 -0.066 0.000 1.581 365 H HN 0.566 nan 8.280 nan 0.000 0.510 366 I N 2.894 123.329 120.570 -0.225 0.000 2.619 366 I HA 0.359 4.530 4.170 0.002 0.000 0.292 366 I C 0.069 176.069 176.117 -0.194 0.000 1.100 366 I CA -0.937 60.257 61.300 -0.176 0.000 1.043 366 I CB 2.054 39.993 38.000 -0.101 0.000 1.239 366 I HN 0.523 nan 8.210 nan 0.000 0.420 367 A N 4.776 127.502 122.820 -0.157 0.000 2.450 367 A HA 0.511 4.832 4.320 0.002 0.000 0.255 367 A C -0.570 176.968 177.584 -0.077 0.000 1.096 367 A CA 0.015 51.977 52.037 -0.126 0.000 0.778 367 A CB -0.032 18.907 19.000 -0.101 0.000 1.031 367 A HN 0.789 nan 8.150 nan 0.000 0.494 368 C N 2.103 121.374 119.300 -0.048 0.000 2.547 368 C HA 0.608 5.069 4.460 0.002 0.000 0.313 368 C C 0.489 175.537 174.990 0.096 0.000 1.191 368 C CA -0.718 58.302 59.018 0.003 0.000 1.474 368 C CB 1.263 28.980 27.740 -0.039 0.000 2.081 368 C HN 1.037 nan 8.230 nan 0.000 0.476 369 R N 1.383 121.917 120.500 0.056 0.000 2.390 369 R HA 0.358 4.700 4.340 0.002 0.000 0.291 369 R C -1.083 175.241 176.300 0.040 0.000 1.070 369 R CA -0.278 55.871 56.100 0.082 0.000 1.014 369 R CB 0.329 30.640 30.300 0.018 0.000 1.007 369 R HN 0.599 nan 8.270 nan 0.000 0.466 370 F N 4.186 124.035 119.950 -0.168 0.000 2.619 370 F HA 0.038 4.567 4.527 0.003 0.000 0.350 370 F C 1.121 176.780 175.800 -0.235 0.000 1.259 370 F CA -0.196 57.582 58.000 -0.370 0.000 1.204 370 F CB 0.316 39.219 39.000 -0.161 0.000 1.556 370 F HN 0.715 nan 8.300 nan 0.000 0.650 371 D N 1.409 121.714 120.400 -0.159 0.000 2.144 371 D HA -0.088 4.553 4.640 0.002 0.000 0.200 371 D C 0.108 176.378 176.300 -0.050 0.000 0.978 371 D CA 1.416 55.368 54.000 -0.079 0.000 0.833 371 D CB 0.395 41.132 40.800 -0.105 0.000 0.961 371 D HN 0.513 nan 8.370 nan 0.000 0.470 372 E N -0.687 119.463 120.200 -0.084 0.000 2.343 372 E HA 0.292 4.644 4.350 0.002 0.000 0.278 372 E C -1.013 175.575 176.600 -0.021 0.000 0.910 372 E CA -0.600 55.788 56.400 -0.018 0.000 0.757 372 E CB 2.204 31.907 29.700 0.005 0.000 1.218 372 E HN 0.009 nan 8.360 nan 0.000 0.435 373 L N 4.452 125.701 121.223 0.043 0.000 2.282 373 L HA 0.275 4.617 4.340 0.002 0.000 0.287 373 L C 1.099 177.993 176.870 0.039 0.000 1.075 373 L CA -0.111 54.752 54.840 0.039 0.000 0.839 373 L CB 0.169 42.264 42.059 0.061 0.000 1.219 373 L HN 0.541 nan 8.230 nan 0.000 0.434 374 L N 1.815 123.029 121.223 -0.015 0.000 2.162 374 L HA 0.118 4.460 4.340 0.002 0.000 0.205 374 L C 0.581 177.320 176.870 -0.219 0.000 1.086 374 L CA 1.086 55.875 54.840 -0.086 0.000 0.778 374 L CB 0.109 42.134 42.059 -0.056 0.000 0.928 374 L HN 0.647 nan 8.230 nan 0.000 0.446 375 E N -1.012 119.116 120.200 -0.120 0.000 2.413 375 E HA 0.344 4.695 4.350 0.002 0.000 0.277 375 E C -1.173 175.385 176.600 -0.071 0.000 0.958 375 E CA -0.764 55.564 56.400 -0.120 0.000 0.779 375 E CB 2.667 32.313 29.700 -0.090 0.000 1.278 375 E HN -0.114 nan 8.360 nan 0.000 0.456 376 K N 1.620 121.976 120.400 -0.074 0.000 2.221 376 K HA 0.407 4.728 4.320 0.002 0.000 0.258 376 K C -1.042 175.531 176.600 -0.045 0.000 0.944 376 K CA -0.507 55.746 56.287 -0.056 0.000 0.823 376 K CB 0.927 33.381 32.500 -0.076 0.000 1.113 376 K HN 0.420 nan 8.250 nan 0.000 0.431 377 N N 2.005 120.688 118.700 -0.029 0.000 2.312 377 N HA 0.083 4.824 4.740 0.002 0.000 0.296 377 N C -1.584 173.916 175.510 -0.017 0.000 1.193 377 N CA -0.692 52.345 53.050 -0.023 0.000 0.773 377 N CB 1.811 40.289 38.487 -0.015 0.000 1.435 377 N HN 0.671 nan 8.380 nan 0.000 0.484 378 D N 0.443 120.835 120.400 -0.014 0.000 2.371 378 D HA 0.046 4.687 4.640 0.002 0.000 0.256 378 D C 1.290 177.588 176.300 -0.002 0.000 1.193 378 D CA -0.039 53.955 54.000 -0.010 0.000 0.881 378 D CB 1.025 41.819 40.800 -0.010 0.000 1.143 378 D HN 0.387 nan 8.370 nan 0.000 0.473 379 R N 3.437 123.937 120.500 -0.000 0.000 2.080 379 R HA -0.149 4.192 4.340 0.002 0.000 0.236 379 R C 1.818 178.141 176.300 0.039 0.000 1.137 379 R CA 1.364 57.472 56.100 0.014 0.000 0.943 379 R CB 0.114 30.421 30.300 0.012 0.000 0.846 379 R HN 0.516 nan 8.270 nan 0.000 0.431 380 R N -0.364 120.154 120.500 0.030 0.000 2.075 380 R HA -0.059 4.282 4.340 0.002 0.000 0.232 380 R C 2.443 178.780 176.300 0.062 0.000 1.126 380 R CA 1.761 57.901 56.100 0.067 0.000 0.963 380 R CB -0.112 30.184 30.300 -0.007 0.000 0.858 380 R HN 0.345 nan 8.270 nan 0.000 0.435 381 S N -1.385 114.331 115.700 0.028 0.000 2.486 381 S HA 0.126 4.598 4.470 0.002 0.000 0.220 381 S C 1.535 176.142 174.600 0.012 0.000 1.011 381 S CA 0.507 58.720 58.200 0.020 0.000 0.921 381 S CB 0.854 64.060 63.200 0.010 0.000 0.785 381 S HN 0.489 nan 8.310 nan 0.000 0.517 382 G N 1.507 110.312 108.800 0.007 0.000 2.176 382 G HA2 -0.320 3.642 3.960 0.002 0.000 0.253 382 G HA3 -0.320 3.642 3.960 0.002 0.000 0.253 382 G C 0.018 174.914 174.900 -0.005 0.000 0.979 382 G CA 0.345 45.445 45.100 -0.001 0.000 0.641 382 G HN 0.796 nan 8.290 nan 0.000 0.530 383 K N 1.099 121.496 120.400 -0.005 0.000 2.489 383 K HA 0.243 4.565 4.320 0.002 0.000 0.278 383 K C 0.755 177.345 176.600 -0.017 0.000 1.000 383 K CA -0.041 56.241 56.287 -0.009 0.000 1.012 383 K CB 0.268 32.763 32.500 -0.008 0.000 0.903 383 K HN 0.275 nan 8.250 nan 0.000 0.485 384 K N 4.838 125.225 120.400 -0.021 0.000 2.379 384 K HA 0.032 4.353 4.320 0.002 0.000 0.284 384 K C 0.527 177.107 176.600 -0.033 0.000 1.044 384 K CA -0.090 56.177 56.287 -0.032 0.000 0.974 384 K CB 0.479 32.956 32.500 -0.039 0.000 0.962 384 K HN 0.654 nan 8.250 nan 0.000 0.474 385 L N 3.081 124.280 121.223 -0.039 0.000 2.357 385 L HA 0.120 4.462 4.340 0.002 0.000 0.211 385 L C 0.469 177.312 176.870 -0.045 0.000 1.075 385 L CA 0.319 55.136 54.840 -0.038 0.000 0.830 385 L CB 0.036 42.071 42.059 -0.040 0.000 0.996 385 L HN 0.762 nan 8.230 nan 0.000 0.467 386 E N -1.389 118.775 120.200 -0.060 0.000 2.388 386 E HA 0.220 4.571 4.350 0.002 0.000 0.280 386 E C -1.748 174.793 176.600 -0.099 0.000 1.019 386 E CA -0.843 55.518 56.400 -0.065 0.000 0.806 386 E CB 1.567 31.229 29.700 -0.064 0.000 1.246 386 E HN -0.184 nan 8.360 nan 0.000 0.443 387 D N 1.276 121.611 120.400 -0.109 0.000 2.175 387 D HA 0.229 4.870 4.640 0.002 0.000 0.248 387 D C -0.630 175.562 176.300 -0.180 0.000 1.047 387 D CA -0.062 53.791 54.000 -0.246 0.000 0.883 387 D CB 0.662 41.336 40.800 -0.211 0.000 1.180 387 D HN 0.646 nan 8.370 nan 0.000 0.438 388 H N -0.914 118.141 119.070 -0.026 0.000 2.591 388 H HA -0.127 4.431 4.556 0.002 0.000 0.325 388 H C -2.142 173.162 175.328 -0.039 0.000 1.096 388 H CA -0.290 55.743 56.048 -0.026 0.000 1.108 388 H CB -1.448 28.304 29.762 -0.017 0.000 1.590 388 H HN 0.215 nan 8.280 nan 0.000 0.399 389 P HA -0.036 nan 4.420 nan 0.000 0.269 389 P C 0.539 177.816 177.300 -0.038 0.000 1.209 389 P CA -0.189 62.864 63.100 -0.077 0.000 0.776 389 P CB 1.061 32.678 31.700 -0.139 0.000 0.876 390 K N 1.394 121.756 120.400 -0.063 0.000 2.365 390 K HA 0.121 4.442 4.320 0.002 0.000 0.197 390 K C 0.765 177.484 176.600 0.198 0.000 1.042 390 K CA 0.763 57.099 56.287 0.081 0.000 0.987 390 K CB -0.463 32.136 32.500 0.165 0.000 0.779 390 K HN 0.650 nan 8.250 nan 0.000 0.484 391 F N -2.155 117.794 119.950 -0.001 0.000 2.741 391 F HA 0.515 5.043 4.527 0.002 0.000 0.311 391 F C -1.527 174.268 175.800 -0.009 0.000 1.149 391 F CA -1.580 56.408 58.000 -0.020 0.000 0.930 391 F CB 0.842 39.817 39.000 -0.042 0.000 1.312 391 F HN -0.328 nan 8.300 nan 0.000 0.450 392 L N 2.348 123.675 121.223 0.173 0.000 2.362 392 L HA 0.662 5.004 4.340 0.002 0.000 0.271 392 L C -0.697 176.287 176.870 0.189 0.000 1.002 392 L CA -0.899 53.996 54.840 0.091 0.000 0.818 392 L CB 2.311 44.430 42.059 0.101 0.000 1.298 392 L HN 0.892 nan 8.230 nan 0.000 0.420 393 K N 0.189 120.675 120.400 0.144 0.000 2.378 393 K HA 0.587 4.908 4.320 0.002 0.000 0.244 393 K C -0.662 175.990 176.600 0.086 0.000 1.039 393 K CA -0.808 55.551 56.287 0.121 0.000 0.863 393 K CB 1.603 34.193 32.500 0.149 0.000 1.326 393 K HN 0.355 nan 8.250 nan 0.000 0.460 394 S N -0.220 115.508 115.700 0.047 0.000 2.563 394 S HA 0.244 4.716 4.470 0.002 0.000 0.294 394 S C 1.094 175.730 174.600 0.060 0.000 1.279 394 S CA 1.001 59.244 58.200 0.072 0.000 1.069 394 S CB 0.068 63.286 63.200 0.032 0.000 0.828 394 S HN 1.004 nan 8.310 nan 0.000 0.497 395 G N 3.097 111.938 108.800 0.068 0.000 2.258 395 G HA2 -0.205 3.756 3.960 0.002 0.000 0.233 395 G HA3 -0.205 3.756 3.960 0.002 0.000 0.233 395 G C -0.287 174.634 174.900 0.036 0.000 1.006 395 G CA -0.116 45.009 45.100 0.043 0.000 0.620 395 G HN 0.642 nan 8.290 nan 0.000 0.511 396 D N 1.401 121.828 120.400 0.044 0.000 2.399 396 D HA 0.571 5.212 4.640 0.002 0.000 0.241 396 D C 0.571 176.895 176.300 0.041 0.000 1.133 396 D CA 1.150 55.168 54.000 0.030 0.000 0.890 396 D CB 1.307 42.122 40.800 0.025 0.000 1.201 396 D HN 0.881 nan 8.370 nan 0.000 0.432 397 A N 0.624 123.458 122.820 0.023 0.000 2.331 397 A HA 0.761 5.083 4.320 0.002 0.000 0.320 397 A C -0.798 176.798 177.584 0.021 0.000 1.138 397 A CA -0.441 51.610 52.037 0.024 0.000 0.790 397 A CB 1.305 20.311 19.000 0.010 0.000 1.206 397 A HN 0.561 nan 8.150 nan 0.000 0.470 398 A N 1.494 124.339 122.820 0.041 0.000 2.572 398 A HA 0.685 5.006 4.320 0.002 0.000 0.295 398 A C -1.557 176.054 177.584 0.044 0.000 1.072 398 A CA -0.504 51.553 52.037 0.033 0.000 0.691 398 A CB 1.148 20.176 19.000 0.047 0.000 1.291 398 A HN 1.630 nan 8.150 nan 0.000 0.404 399 L N 1.904 123.139 121.223 0.019 0.000 2.265 399 L HA 0.686 5.027 4.340 0.002 0.000 0.288 399 L C -0.919 175.953 176.870 0.004 0.000 1.058 399 L CA -0.016 54.840 54.840 0.028 0.000 0.809 399 L CB 1.116 43.178 42.059 0.005 0.000 1.179 399 L HN 0.460 nan 8.230 nan 0.000 0.429 400 V N 4.979 124.893 119.914 -0.000 0.000 2.680 400 V HA 0.446 4.567 4.120 0.002 0.000 0.309 400 V C -0.302 175.637 176.094 -0.258 0.000 1.052 400 V CA -0.982 61.203 62.300 -0.192 0.000 0.908 400 V CB 1.861 33.411 31.823 -0.456 0.000 1.001 400 V HN 0.724 nan 8.190 nan 0.000 0.431 401 K N 3.499 123.708 120.400 -0.320 0.000 2.234 401 K HA 0.536 4.857 4.320 0.002 0.000 0.277 401 K C -1.566 174.725 176.600 -0.515 0.000 1.038 401 K CA -0.269 55.860 56.287 -0.263 0.000 0.888 401 K CB 0.562 32.979 32.500 -0.138 0.000 1.091 401 K HN 0.465 nan 8.250 nan 0.000 0.467 402 F N 3.127 122.741 119.950 -0.559 0.000 2.443 402 F HA 0.367 4.896 4.527 0.002 0.000 0.335 402 F C -0.260 175.163 175.800 -0.628 0.000 1.104 402 F CA -0.822 56.715 58.000 -0.773 0.000 1.013 402 F CB 1.959 40.053 39.000 -1.510 0.000 1.136 402 F HN 0.083 nan 8.300 nan 0.000 0.470 403 V N 4.906 124.701 119.914 -0.199 0.000 2.376 403 V HA 0.351 4.472 4.120 0.002 0.000 0.287 403 V C -2.204 173.853 176.094 -0.062 0.000 1.015 403 V CA -1.920 60.312 62.300 -0.113 0.000 0.834 403 V CB 1.508 33.291 31.823 -0.067 0.000 1.001 403 V HN 0.497 nan 8.190 nan 0.000 0.428 404 P HA 0.129 nan 4.420 nan 0.000 0.275 404 P C 0.767 178.066 177.300 -0.002 0.000 1.227 404 P CA -0.056 63.051 63.100 0.011 0.000 0.781 404 P CB 1.343 33.087 31.700 0.073 0.000 0.906 405 S N 2.026 117.718 115.700 -0.014 0.000 2.489 405 S HA 0.026 4.497 4.470 0.002 0.000 0.228 405 S C 0.552 175.146 174.600 -0.010 0.000 0.995 405 S CA 0.501 58.692 58.200 -0.015 0.000 0.934 405 S CB -0.299 62.887 63.200 -0.024 0.000 0.771 405 S HN 0.451 nan 8.310 nan 0.000 0.522 406 K N 0.898 121.294 120.400 -0.008 0.000 2.482 406 K HA 0.534 4.855 4.320 0.002 0.000 0.257 406 K C -3.281 173.323 176.600 0.008 0.000 0.969 406 K CA -2.599 53.686 56.287 -0.003 0.000 0.842 406 K CB 1.218 33.712 32.500 -0.009 0.000 1.359 406 K HN -0.127 nan 8.250 nan 0.000 0.441 407 P HA -0.026 nan 4.420 nan 0.000 0.262 407 P C -1.036 176.278 177.300 0.024 0.000 1.182 407 P CA 0.544 63.657 63.100 0.021 0.000 0.761 407 P CB 0.371 32.082 31.700 0.019 0.000 0.795 408 M N 3.627 123.248 119.600 0.035 0.000 2.371 408 M HA 0.400 4.881 4.480 0.002 0.000 0.287 408 M C -1.692 174.630 176.300 0.037 0.000 1.149 408 M CA -0.792 54.527 55.300 0.032 0.000 0.929 408 M CB 1.695 34.309 32.600 0.023 0.000 1.683 408 M HN 0.349 nan 8.290 nan 0.000 0.470 409 C N 6.509 125.840 119.300 0.052 0.000 2.264 409 C HA 0.885 5.346 4.460 0.002 0.000 0.324 409 C C -0.566 174.450 174.990 0.043 0.000 1.267 409 C CA -0.186 58.850 59.018 0.030 0.000 1.618 409 C CB -0.292 27.455 27.740 0.011 0.000 2.278 409 C HN 0.738 nan 8.230 nan 0.000 0.499 410 V N 4.147 124.026 119.914 -0.058 0.000 3.158 410 V HA 0.840 4.961 4.120 0.002 0.000 0.311 410 V C -1.111 174.924 176.094 -0.098 0.000 1.181 410 V CA -0.470 61.755 62.300 -0.125 0.000 1.054 410 V CB 2.075 33.627 31.823 -0.453 0.000 1.085 410 V HN 0.758 nan 8.190 nan 0.000 0.446 411 E N 0.227 120.390 120.200 -0.061 0.000 2.429 411 E HA 0.721 5.072 4.350 0.002 0.000 0.276 411 E C -0.548 176.097 176.600 0.075 0.000 0.953 411 E CA -0.643 55.782 56.400 0.042 0.000 0.787 411 E CB 2.285 32.070 29.700 0.142 0.000 1.307 411 E HN 1.223 nan 8.360 nan 0.000 0.458 412 A N 0.931 123.819 122.820 0.114 0.000 2.425 412 A HA 0.167 4.488 4.320 0.002 0.000 0.249 412 A C 0.574 178.237 177.584 0.133 0.000 1.084 412 A CA -0.183 51.926 52.037 0.120 0.000 0.781 412 A CB -0.142 18.913 19.000 0.092 0.000 1.019 412 A HN 0.690 nan 8.150 nan 0.000 0.490 413 F N 2.756 122.711 119.950 0.007 0.000 2.202 413 F HA -0.215 4.314 4.527 0.003 0.000 0.301 413 F C 2.541 178.318 175.800 -0.038 0.000 1.082 413 F CA 2.480 60.472 58.000 -0.014 0.000 1.313 413 F CB -0.056 38.924 39.000 -0.035 0.000 1.024 413 F HN 0.602 nan 8.300 nan 0.000 0.495 414 S N -0.818 114.899 115.700 0.029 0.000 2.423 414 S HA -0.165 4.306 4.470 0.002 0.000 0.231 414 S C 1.731 176.209 174.600 -0.203 0.000 1.014 414 S CA 1.349 59.501 58.200 -0.079 0.000 0.965 414 S CB -0.526 62.670 63.200 -0.006 0.000 0.785 414 S HN 0.638 nan 8.310 nan 0.000 0.495 415 E N -0.275 119.798 120.200 -0.212 0.000 2.079 415 E HA 0.109 4.461 4.350 0.002 0.000 0.191 415 E C -0.457 175.756 176.600 -0.644 0.000 0.961 415 E CA 0.561 56.709 56.400 -0.420 0.000 0.823 415 E CB 0.138 29.618 29.700 -0.366 0.000 0.789 415 E HN 0.641 nan 8.360 nan 0.000 0.459 416 Y N -0.063 120.142 120.300 -0.159 0.000 2.705 416 Y HA 0.239 4.790 4.550 0.002 0.000 0.355 416 Y C -2.133 173.632 175.900 -0.225 0.000 1.039 416 Y CA -2.263 55.734 58.100 -0.172 0.000 1.233 416 Y CB 1.227 39.611 38.460 -0.127 0.000 1.103 416 Y HN 0.029 nan 8.280 nan 0.000 0.624 417 P HA -0.217 nan 4.420 nan 0.000 0.219 417 P C -1.345 175.886 177.300 -0.115 0.000 1.161 417 P CA 2.047 64.827 63.100 -0.534 0.000 0.909 417 P CB -0.633 30.663 31.700 -0.673 0.000 0.793 418 P HA -0.065 nan 4.420 nan 0.000 0.225 418 P C 0.698 178.043 177.300 0.075 0.000 1.148 418 P CA 1.125 64.241 63.100 0.028 0.000 0.779 418 P CB -0.281 31.417 31.700 -0.003 0.000 0.780 419 L N -2.302 118.955 121.223 0.057 0.000 2.769 419 L HA 0.382 4.723 4.340 0.002 0.000 0.240 419 L C 1.626 178.564 176.870 0.114 0.000 1.163 419 L CA 0.446 55.338 54.840 0.086 0.000 0.962 419 L CB -0.383 41.620 42.059 -0.093 0.000 1.258 419 L HN -0.079 nan 8.230 nan 0.000 0.513 420 G N -0.159 108.740 108.800 0.165 0.000 3.735 420 G HA2 0.224 4.185 3.960 0.002 0.000 0.283 420 G HA3 0.224 4.185 3.960 0.002 0.000 0.283 420 G C 0.289 175.361 174.900 0.287 0.000 1.007 420 G CA -0.370 44.863 45.100 0.222 0.000 0.821 420 G HN 0.274 nan 8.290 nan 0.000 0.505 421 R N -0.396 120.239 120.500 0.225 0.000 2.686 421 R HA 0.807 5.148 4.340 0.002 0.000 0.283 421 R C -1.276 175.066 176.300 0.070 0.000 0.978 421 R CA -0.862 55.260 56.100 0.037 0.000 0.897 421 R CB 1.584 31.923 30.300 0.064 0.000 1.192 421 R HN 0.124 nan 8.270 nan 0.000 0.457 422 F N -0.824 119.074 119.950 -0.087 0.000 2.662 422 F HA 0.874 5.402 4.527 0.002 0.000 0.312 422 F C -1.654 174.100 175.800 -0.077 0.000 1.113 422 F CA -1.424 56.515 58.000 -0.102 0.000 0.951 422 F CB 1.469 40.370 39.000 -0.165 0.000 1.344 422 F HN 0.759 nan 8.300 nan 0.000 0.462 423 A N 1.374 124.324 122.820 0.217 0.000 2.330 423 A HA 0.775 5.096 4.320 0.002 0.000 0.327 423 A C -1.490 176.232 177.584 0.230 0.000 1.155 423 A CA -0.890 51.227 52.037 0.134 0.000 0.803 423 A CB 1.405 20.438 19.000 0.056 0.000 1.208 423 A HN 0.795 nan 8.150 nan 0.000 0.477 424 V N 3.695 123.740 119.914 0.219 0.000 2.370 424 V HA 0.439 4.561 4.120 0.002 0.000 0.283 424 V C 0.300 176.469 176.094 0.125 0.000 1.023 424 V CA -0.698 61.737 62.300 0.226 0.000 0.857 424 V CB 1.190 33.237 31.823 0.374 0.000 0.985 424 V HN 0.897 nan 8.190 nan 0.000 0.443 425 R N 3.753 124.299 120.500 0.077 0.000 2.407 425 R HA 0.613 4.954 4.340 0.002 0.000 0.303 425 R C -1.517 174.811 176.300 0.046 0.000 0.981 425 R CA -0.153 55.981 56.100 0.057 0.000 0.905 425 R CB 1.503 31.837 30.300 0.057 0.000 1.099 425 R HN 0.836 nan 8.270 nan 0.000 0.459 426 D N 2.970 123.405 120.400 0.058 0.000 2.766 426 D HA 0.149 4.790 4.640 0.002 0.000 0.244 426 D C -0.388 175.959 176.300 0.078 0.000 1.198 426 D CA -0.227 53.818 54.000 0.075 0.000 0.739 426 D CB 0.749 41.631 40.800 0.137 0.000 1.379 426 D HN 0.620 nan 8.370 nan 0.000 0.437 427 M N 2.025 121.677 119.600 0.086 0.000 2.302 427 M HA -0.268 4.213 4.480 0.002 0.000 0.200 427 M C 0.122 176.467 176.300 0.075 0.000 0.366 427 M CA 0.585 55.935 55.300 0.084 0.000 0.440 427 M CB -1.041 31.625 32.600 0.109 0.000 1.475 427 M HN 0.521 nan 8.290 nan 0.000 0.905 428 R N -2.028 118.513 120.500 0.069 0.000 3.641 428 R HA -0.202 4.139 4.340 0.002 0.000 0.286 428 R C 0.005 176.352 176.300 0.078 0.000 1.153 428 R CA 1.753 57.895 56.100 0.070 0.000 0.775 428 R CB -2.448 27.890 30.300 0.064 0.000 1.215 428 R HN 0.921 nan 8.270 nan 0.000 0.474 429 Q N -2.820 117.025 119.800 0.076 0.000 2.738 429 Q HA 0.434 4.776 4.340 0.002 0.000 0.301 429 Q C -1.362 174.677 176.000 0.064 0.000 0.901 429 Q CA -0.963 54.888 55.803 0.079 0.000 0.756 429 Q CB 1.111 29.899 28.738 0.083 0.000 1.463 429 Q HN -0.029 nan 8.270 nan 0.000 0.432 430 T N 1.562 116.153 114.554 0.063 0.000 2.743 430 T HA 0.311 4.663 4.350 0.002 0.000 0.293 430 T C 0.815 175.532 174.700 0.029 0.000 0.945 430 T CA -0.041 62.088 62.100 0.050 0.000 1.030 430 T CB 1.023 69.918 68.868 0.044 0.000 0.912 430 T HN 0.542 nan 8.240 nan 0.000 0.483 431 V N 0.787 120.692 119.914 -0.015 0.000 3.590 431 V HA 0.735 4.856 4.120 0.002 0.000 0.265 431 V C 0.576 176.635 176.094 -0.058 0.000 1.239 431 V CA 0.306 62.512 62.300 -0.156 0.000 1.117 431 V CB -0.713 30.805 31.823 -0.509 0.000 0.818 431 V HN 0.900 nan 8.190 nan 0.000 0.451 432 A N -0.660 122.193 122.820 0.055 0.000 2.608 432 A HA 0.779 5.101 4.320 0.002 0.000 0.292 432 A C -1.371 176.249 177.584 0.060 0.000 1.066 432 A CA 0.038 52.139 52.037 0.108 0.000 0.676 432 A CB 2.000 21.146 19.000 0.243 0.000 1.277 432 A HN 0.993 nan 8.150 nan 0.000 0.413 433 V N 0.570 120.469 119.914 -0.026 0.000 2.604 433 V HA 0.897 5.018 4.120 0.002 0.000 0.305 433 V C 0.177 176.034 176.094 -0.394 0.000 1.043 433 V CA 0.537 62.722 62.300 -0.192 0.000 0.888 433 V CB 1.794 33.524 31.823 -0.156 0.000 0.995 433 V HN 1.822 nan 8.190 nan 0.000 0.429 434 G N 4.237 112.459 108.800 -0.963 0.000 2.524 434 G HA2 0.654 4.615 3.960 0.002 0.000 0.310 434 G HA3 0.654 4.615 3.960 0.002 0.000 0.310 434 G C -1.706 172.592 174.900 -1.003 0.000 1.279 434 G CA -0.605 43.739 45.100 -1.260 0.000 0.974 434 G HN 0.890 nan 8.290 nan 0.000 0.484 435 V N 2.689 122.296 119.914 -0.511 0.000 2.443 435 V HA 0.316 4.437 4.120 0.002 0.000 0.293 435 V C 0.121 176.179 176.094 -0.059 0.000 1.021 435 V CA -0.600 61.480 62.300 -0.367 0.000 0.848 435 V CB 1.331 32.847 31.823 -0.512 0.000 0.998 435 V HN 0.657 nan 8.190 nan 0.000 0.424 436 I N 5.579 126.207 120.570 0.097 0.000 2.533 436 I HA 0.196 4.367 4.170 0.002 0.000 0.284 436 I C 1.090 177.310 176.117 0.172 0.000 1.109 436 I CA -0.037 61.385 61.300 0.204 0.000 1.412 436 I CB 0.763 38.842 38.000 0.132 0.000 1.396 436 I HN 0.601 nan 8.210 nan 0.000 0.543 437 K N 3.685 124.191 120.400 0.177 0.000 2.365 437 K HA 0.172 4.494 4.320 0.002 0.000 0.195 437 K C 0.265 176.940 176.600 0.125 0.000 1.079 437 K CA 0.412 56.778 56.287 0.131 0.000 0.979 437 K CB 0.468 33.030 32.500 0.102 0.000 0.929 437 K HN 0.751 nan 8.250 nan 0.000 0.523 438 S N -0.564 115.230 115.700 0.157 0.000 2.547 438 S HA 0.609 5.080 4.470 0.002 0.000 0.270 438 S C -0.839 173.867 174.600 0.177 0.000 1.150 438 S CA -0.866 57.415 58.200 0.135 0.000 0.850 438 S CB 2.111 65.376 63.200 0.107 0.000 1.118 438 S HN -0.192 nan 8.310 nan 0.000 0.461 439 V N 1.653 121.652 119.914 0.141 0.000 2.709 439 V HA 0.545 4.666 4.120 0.002 0.000 0.308 439 V C -1.207 174.957 176.094 0.117 0.000 1.062 439 V CA -0.610 61.785 62.300 0.158 0.000 0.901 439 V CB 1.965 33.856 31.823 0.112 0.000 1.003 439 V HN 1.031 nan 8.190 nan 0.000 0.425 440 D N 3.887 124.360 120.400 0.121 0.000 2.479 440 D HA 0.322 4.963 4.640 0.002 0.000 0.218 440 D C 0.073 176.417 176.300 0.074 0.000 1.131 440 D CA -0.151 53.899 54.000 0.082 0.000 0.916 440 D CB 0.506 41.349 40.800 0.071 0.000 1.022 440 D HN 0.471 nan 8.370 nan 0.000 0.515 441 K N 0.000 120.436 120.400 0.059 0.000 2.780 441 K HA 0.000 4.321 4.320 0.002 0.000 0.191 441 K CA 0.000 56.315 56.287 0.046 0.000 0.838 441 K CB 0.000 32.523 32.500 0.037 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543