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 2i5g_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSPAELHADS IVIDGLIIAK WNRELFEDXR KGGLTAANCT VSVWEGFQAT DATA SEQUENCE VNNITASNKL IRDNSDLVIP VRSTADIRKA KEQGKTGILY GFQNAHAFED DATA SEQUENCE QIGYVEVFKQ LGVGIVQXCY NTQNLVGTGC YERDGGLSGF GREIVAEXNR DATA SEQUENCE VGIXCDLSHV GSKTSEEVIL ESKKPVCYSH CLPSGLKEHP RNKSDEELKF DATA SEQUENCE IADHGGFVGV TXFAPFLKKG IDSTIDDYAE AIEYVXNIVG EDAIGIGTDF DATA SEQUENCE TQGHGHDFFE WLTHDKGYAR RLTNFGKIVN PLGIRTVGEF PNLTETLLKR DATA SEQUENCE GXPERVVRKV XGENWVRVLR DVWGE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.888 176.870 0.029 0.000 1.165 2 L CA 0.000 54.855 54.840 0.025 0.000 0.813 2 L CB 0.000 42.076 42.059 0.028 0.000 0.961 3 S N 1.407 117.125 115.700 0.031 0.000 2.576 3 S HA 0.361 4.832 4.470 0.001 0.000 0.276 3 S C -1.510 173.117 174.600 0.045 0.000 1.339 3 S CA -0.919 57.301 58.200 0.033 0.000 1.039 3 S CB 0.999 64.216 63.200 0.030 0.000 0.902 3 S HN 0.584 nan 8.310 nan 0.000 0.516 4 P HA -0.225 nan 4.420 nan 0.000 0.218 4 P C 1.293 178.643 177.300 0.083 0.000 1.147 4 P CA 1.964 65.101 63.100 0.061 0.000 0.827 4 P CB -0.257 31.470 31.700 0.044 0.000 0.778 5 A N 0.518 123.379 122.820 0.067 0.000 1.872 5 A HA -0.152 4.169 4.320 0.001 0.000 0.214 5 A C 2.255 179.898 177.584 0.097 0.000 1.187 5 A CA 1.311 53.396 52.037 0.081 0.000 0.614 5 A CB -1.061 17.972 19.000 0.054 0.000 0.826 5 A HN 0.165 nan 8.150 nan 0.000 0.442 6 E N -0.125 120.116 120.200 0.069 0.000 2.110 6 E HA -0.144 4.207 4.350 0.001 0.000 0.193 6 E C 1.992 178.630 176.600 0.064 0.000 0.988 6 E CA 0.937 57.371 56.400 0.057 0.000 0.804 6 E CB -0.262 29.461 29.700 0.040 0.000 0.745 6 E HN 0.590 nan 8.360 nan 0.000 0.458 7 L N 0.514 121.783 121.223 0.076 0.000 1.976 7 L HA -0.249 4.091 4.340 0.001 0.000 0.209 7 L C 2.655 179.583 176.870 0.097 0.000 1.071 7 L CA 1.842 56.727 54.840 0.076 0.000 0.746 7 L CB -0.287 41.820 42.059 0.081 0.000 0.890 7 L HN 0.234 nan 8.230 nan 0.000 0.432 8 H N -0.255 118.840 119.070 0.042 0.000 2.319 8 H HA -0.204 4.352 4.556 0.001 0.000 0.297 8 H C 2.045 177.394 175.328 0.034 0.000 1.097 8 H CA 2.071 58.150 56.048 0.050 0.000 1.285 8 H CB -0.079 29.725 29.762 0.069 0.000 1.368 8 H HN 0.461 nan 8.280 nan 0.000 0.495 9 A N -0.166 122.697 122.820 0.072 0.000 1.933 9 A HA -0.174 4.147 4.320 0.001 0.000 0.218 9 A C 2.071 179.633 177.584 -0.036 0.000 1.175 9 A CA 1.922 53.962 52.037 0.005 0.000 0.628 9 A CB -0.510 18.520 19.000 0.050 0.000 0.814 9 A HN 0.612 nan 8.150 nan 0.000 0.444 10 D N -0.826 119.565 120.400 -0.015 0.000 2.349 10 D HA 0.116 4.757 4.640 0.001 0.000 0.224 10 D C 0.182 176.461 176.300 -0.035 0.000 1.029 10 D CA 0.214 54.204 54.000 -0.018 0.000 0.879 10 D CB 0.046 40.847 40.800 0.002 0.000 0.906 10 D HN 0.282 nan 8.370 nan 0.000 0.528 11 S N -0.381 115.277 115.700 -0.069 0.000 2.651 11 S HA 0.430 4.901 4.470 0.001 0.000 0.291 11 S C -0.268 174.267 174.600 -0.108 0.000 1.141 11 S CA -0.698 57.458 58.200 -0.074 0.000 1.027 11 S CB 1.358 64.520 63.200 -0.062 0.000 1.043 11 S HN 0.009 nan 8.310 nan 0.000 0.530 12 I N 2.979 123.510 120.570 -0.064 0.000 2.256 12 I HA 0.152 4.323 4.170 0.001 0.000 0.294 12 I C 0.013 176.092 176.117 -0.063 0.000 1.127 12 I CA -0.109 61.154 61.300 -0.061 0.000 1.247 12 I CB 0.072 38.059 38.000 -0.021 0.000 1.460 12 I HN 0.374 nan 8.210 nan 0.000 0.511 13 V N 6.451 126.281 119.914 -0.139 0.000 2.498 13 V HA 0.639 4.759 4.120 0.001 0.000 0.279 13 V C -0.155 175.856 176.094 -0.139 0.000 1.048 13 V CA -0.168 62.048 62.300 -0.141 0.000 0.967 13 V CB 1.123 32.781 31.823 -0.276 0.000 0.988 13 V HN 0.443 nan 8.190 nan 0.000 0.473 14 I N 4.202 124.747 120.570 -0.042 0.000 2.619 14 I HA 0.448 4.618 4.170 0.001 0.000 0.292 14 I C -1.192 174.946 176.117 0.034 0.000 1.100 14 I CA -0.474 60.798 61.300 -0.048 0.000 1.043 14 I CB 2.186 40.178 38.000 -0.014 0.000 1.239 14 I HN 0.652 nan 8.210 nan 0.000 0.420 15 D N 4.248 124.634 120.400 -0.024 0.000 2.329 15 D HA 0.259 4.900 4.640 0.001 0.000 0.232 15 D C 1.076 177.391 176.300 0.025 0.000 1.088 15 D CA -0.248 53.862 54.000 0.183 0.000 0.835 15 D CB 2.129 43.128 40.800 0.332 0.000 1.078 15 D HN 0.728 nan 8.370 nan 0.000 0.495 16 G N 3.091 111.999 108.800 0.180 0.000 2.501 16 G HA2 -0.026 3.935 3.960 0.001 0.000 0.220 16 G HA3 -0.026 3.935 3.960 0.001 0.000 0.220 16 G C 0.624 175.566 174.900 0.071 0.000 1.114 16 G CA 0.408 45.520 45.100 0.020 0.000 0.757 16 G HN 0.480 nan 8.290 nan 0.000 0.559 17 L N -0.216 121.093 121.223 0.143 0.000 2.830 17 L HA 0.479 4.820 4.340 0.001 0.000 0.259 17 L C -1.624 175.330 176.870 0.139 0.000 0.943 17 L CA -0.554 54.330 54.840 0.074 0.000 0.997 17 L CB 1.292 43.280 42.059 -0.118 0.000 1.427 17 L HN -0.092 nan 8.230 nan 0.000 0.456 18 I N 5.577 126.261 120.570 0.189 0.000 2.569 18 I HA 0.497 4.667 4.170 0.001 0.000 0.296 18 I C -0.509 175.769 176.117 0.268 0.000 1.028 18 I CA -0.600 60.865 61.300 0.275 0.000 1.082 18 I CB 2.372 40.556 38.000 0.307 0.000 1.264 18 I HN 0.575 nan 8.210 nan 0.000 0.429 19 I N 5.479 126.223 120.570 0.289 0.000 2.933 19 I HA 0.479 4.650 4.170 0.001 0.000 0.306 19 I C -0.404 175.894 176.117 0.303 0.000 1.516 19 I CA 0.087 61.577 61.300 0.317 0.000 0.819 19 I CB 0.235 38.423 38.000 0.314 0.000 2.085 19 I HN 0.656 nan 8.210 nan 0.000 0.621 20 A N 3.310 126.255 122.820 0.208 0.000 2.284 20 A HA 0.674 4.994 4.320 0.001 0.000 0.317 20 A C -0.585 176.828 177.584 -0.284 0.000 1.120 20 A CA -0.698 51.272 52.037 -0.111 0.000 0.900 20 A CB 1.039 19.988 19.000 -0.086 0.000 1.319 20 A HN 0.401 nan 8.150 nan 0.000 0.494 21 K N 0.354 120.311 120.400 -0.737 0.000 2.383 21 K HA 0.222 4.543 4.320 0.001 0.000 0.286 21 K C -1.470 175.062 176.600 -0.114 0.000 1.051 21 K CA 0.138 56.133 56.287 -0.486 0.000 0.974 21 K CB -0.018 32.163 32.500 -0.532 0.000 0.968 21 K HN 0.487 nan 8.250 nan 0.000 0.475 22 W N 4.779 125.910 121.300 -0.282 0.000 2.287 22 W HA 0.238 4.899 4.660 0.001 0.000 0.313 22 W C -0.021 176.292 176.519 -0.344 0.000 1.267 22 W CA 0.190 57.352 57.345 -0.304 0.000 1.201 22 W CB 0.189 29.575 29.460 -0.122 0.000 1.196 22 W HN 0.856 nan 8.180 nan 0.000 0.536 23 N N -0.328 118.105 118.700 -0.444 0.000 3.465 23 N HA 0.141 4.881 4.740 0.001 0.000 0.244 23 N C 0.145 175.279 175.510 -0.627 0.000 1.454 23 N CA -1.064 51.776 53.050 -0.351 0.000 0.865 23 N CB 0.632 38.994 38.487 -0.209 0.000 1.439 23 N HN 0.294 nan 8.380 nan 0.000 0.480 24 R N -0.158 120.191 120.500 -0.251 0.000 2.235 24 R HA -0.055 4.286 4.340 0.001 0.000 0.213 24 R C 1.231 177.441 176.300 -0.151 0.000 1.059 24 R CA 1.723 57.764 56.100 -0.099 0.000 0.997 24 R CB -0.022 30.300 30.300 0.037 0.000 0.884 24 R HN 0.803 nan 8.270 nan 0.000 0.462 25 E N 0.272 120.349 120.200 -0.205 0.000 2.107 25 E HA -0.184 4.166 4.350 0.001 0.000 0.191 25 E C 1.996 178.465 176.600 -0.217 0.000 0.982 25 E CA 0.593 56.897 56.400 -0.161 0.000 0.809 25 E CB -0.345 29.274 29.700 -0.135 0.000 0.756 25 E HN 0.233 nan 8.360 nan 0.000 0.459 26 L N 0.828 121.820 121.223 -0.386 0.000 1.994 26 L HA -0.012 4.329 4.340 0.001 0.000 0.208 26 L C 0.543 177.252 176.870 -0.267 0.000 1.071 26 L CA 1.389 55.986 54.840 -0.405 0.000 0.745 26 L CB -0.669 41.018 42.059 -0.620 0.000 0.892 26 L HN 0.046 nan 8.230 nan 0.000 0.431 27 F N 0.517 120.343 119.950 -0.207 0.000 2.480 27 F HA 0.158 4.685 4.527 0.001 0.000 0.319 27 F C 1.757 177.485 175.800 -0.121 0.000 1.230 27 F CA 0.264 58.154 58.000 -0.183 0.000 1.285 27 F CB -0.176 38.718 39.000 -0.176 0.000 1.208 27 F HN 0.266 nan 8.300 nan 0.000 0.579 28 E N -1.312 118.952 120.200 0.108 0.000 4.666 28 E HA -0.293 4.058 4.350 0.001 0.000 0.159 28 E C 0.059 176.666 176.600 0.010 0.000 1.083 28 E CA 1.425 57.849 56.400 0.040 0.000 2.496 28 E CB -1.026 28.688 29.700 0.024 0.000 1.689 28 E HN 0.719 nan 8.360 nan 0.000 0.531 32 K N 0.917 121.343 120.400 0.043 0.000 2.097 32 K HA -0.043 4.278 4.320 0.001 0.000 0.206 32 K C 1.576 178.238 176.600 0.103 0.000 1.049 32 K CA 1.979 58.299 56.287 0.056 0.000 0.933 32 K CB -0.307 32.214 32.500 0.034 0.000 0.717 32 K HN 0.235 nan 8.250 nan 0.000 0.442 33 G N -0.520 108.364 108.800 0.140 0.000 2.744 33 G HA2 0.041 4.002 3.960 0.001 0.000 0.211 33 G HA3 0.041 4.002 3.960 0.001 0.000 0.211 33 G C 0.824 175.928 174.900 0.341 0.000 1.143 33 G CA 0.420 45.681 45.100 0.268 0.000 0.788 33 G HN 0.531 nan 8.290 nan 0.000 0.534 34 G N -0.751 108.151 108.800 0.169 0.000 2.160 34 G HA2 -0.237 3.723 3.960 0.001 0.000 0.251 34 G HA3 -0.237 3.723 3.960 0.001 0.000 0.251 34 G C 0.273 175.129 174.900 -0.075 0.000 1.008 34 G CA 0.183 45.323 45.100 0.067 0.000 0.724 34 G HN 0.645 nan 8.290 nan 0.000 0.514 35 L N 1.463 122.642 121.223 -0.073 0.000 2.477 35 L HA 0.493 4.833 4.340 0.001 0.000 0.272 35 L C 1.691 178.473 176.870 -0.146 0.000 1.157 35 L CA 1.463 56.189 54.840 -0.190 0.000 0.889 35 L CB 0.555 42.516 42.059 -0.163 0.000 1.158 35 L HN 0.208 nan 8.230 nan 0.000 0.473 36 T N 3.496 117.953 114.554 -0.161 0.000 2.814 36 T HA 0.333 4.683 4.350 0.001 0.000 0.254 36 T C 0.403 175.042 174.700 -0.102 0.000 1.037 36 T CA 0.880 62.910 62.100 -0.116 0.000 1.143 36 T CB 0.013 68.820 68.868 -0.103 0.000 0.866 36 T HN 0.681 nan 8.240 nan 0.000 0.431 37 A N -0.006 122.750 122.820 -0.107 0.000 2.587 37 A HA 0.854 5.174 4.320 0.001 0.000 0.293 37 A C -1.581 175.944 177.584 -0.098 0.000 1.087 37 A CA -0.536 51.447 52.037 -0.090 0.000 0.692 37 A CB 1.498 20.456 19.000 -0.070 0.000 1.291 37 A HN 0.550 nan 8.150 nan 0.000 0.407 38 A N 1.063 123.845 122.820 -0.064 0.000 2.488 38 A HA 0.645 4.966 4.320 0.001 0.000 0.298 38 A C -0.960 176.628 177.584 0.008 0.000 1.044 38 A CA -0.633 51.384 52.037 -0.033 0.000 0.693 38 A CB 1.122 20.141 19.000 0.032 0.000 1.272 38 A HN 1.094 nan 8.150 nan 0.000 0.402 39 N N 1.354 120.035 118.700 -0.032 0.000 2.405 39 N HA 0.273 5.013 4.740 0.001 0.000 0.260 39 N C -0.881 174.716 175.510 0.145 0.000 1.152 39 N CA 0.062 53.126 53.050 0.022 0.000 0.948 39 N CB 0.021 38.460 38.487 -0.080 0.000 1.111 39 N HN 0.523 nan 8.380 nan 0.000 0.485 40 C N 2.814 122.269 119.300 0.258 0.000 2.303 40 C HA 0.425 4.886 4.460 0.001 0.000 0.326 40 C C 0.382 175.562 174.990 0.315 0.000 1.285 40 C CA -0.749 58.498 59.018 0.382 0.000 1.675 40 C CB 0.147 28.296 27.740 0.681 0.000 2.289 40 C HN 0.628 nan 8.230 nan 0.000 0.512 41 T N 2.576 117.275 114.554 0.242 0.000 2.814 41 T HA 0.288 4.639 4.350 0.001 0.000 0.297 41 T C 0.941 175.672 174.700 0.052 0.000 0.956 41 T CA -0.075 62.114 62.100 0.150 0.000 1.123 41 T CB 0.673 69.608 68.868 0.113 0.000 0.902 41 T HN 0.776 nan 8.240 nan 0.000 0.528 42 V N 0.274 120.183 119.914 -0.008 0.000 3.253 42 V HA 0.614 4.734 4.120 0.001 0.000 0.320 42 V C 0.256 176.206 176.094 -0.239 0.000 1.442 42 V CA -0.426 61.765 62.300 -0.182 0.000 1.097 42 V CB 0.086 31.719 31.823 -0.315 0.000 1.008 42 V HN 0.717 nan 8.190 nan 0.000 0.463 43 S N -0.859 114.705 115.700 -0.226 0.000 2.548 43 S HA 0.663 5.133 4.470 0.001 0.000 0.278 43 S C -0.431 173.967 174.600 -0.337 0.000 1.150 43 S CA 0.309 58.285 58.200 -0.374 0.000 0.907 43 S CB 2.110 64.752 63.200 -0.929 0.000 1.108 43 S HN 1.203 nan 8.310 nan 0.000 0.459 44 V N 3.940 123.637 119.914 -0.362 0.000 3.154 44 V HA 0.520 4.640 4.120 0.001 0.000 0.221 44 V C 0.013 175.606 176.094 -0.835 0.000 1.504 44 V CA 0.250 62.067 62.300 -0.805 0.000 1.243 44 V CB -0.102 30.994 31.823 -1.211 0.000 1.115 44 V HN 0.837 nan 8.190 nan 0.000 0.481 45 W N 1.832 122.933 121.300 -0.332 0.000 2.773 45 W HA 0.408 5.069 4.660 0.001 0.000 0.297 45 W C 0.813 177.351 176.519 0.032 0.000 1.050 45 W CA 0.184 57.395 57.345 -0.224 0.000 1.467 45 W CB 0.567 29.835 29.460 -0.319 0.000 0.977 45 W HN 0.305 nan 8.180 nan 0.000 0.573 46 E N 1.241 121.619 120.200 0.298 0.000 2.373 46 E HA 0.412 4.763 4.350 0.001 0.000 0.263 46 E C 0.611 177.352 176.600 0.235 0.000 1.073 46 E CA 0.003 56.553 56.400 0.251 0.000 0.894 46 E CB 1.344 31.110 29.700 0.109 0.000 1.008 46 E HN -0.024 nan 8.360 nan 0.000 0.420 47 G N 0.706 109.610 108.800 0.173 0.000 2.509 47 G HA2 0.163 4.123 3.960 0.001 0.000 0.269 47 G HA3 0.163 4.123 3.960 0.001 0.000 0.269 47 G C 0.207 175.145 174.900 0.064 0.000 1.416 47 G CA -0.515 44.566 45.100 -0.032 0.000 1.052 47 G HN 0.539 nan 8.290 nan 0.000 0.542 48 F N 0.323 120.328 119.950 0.091 0.000 2.014 48 F HA -0.104 4.423 4.527 0.001 0.000 0.299 48 F C 1.717 177.589 175.800 0.120 0.000 1.224 48 F CA 2.051 60.176 58.000 0.208 0.000 1.200 48 F CB -0.597 38.525 39.000 0.203 0.000 0.948 48 F HN 0.422 nan 8.300 nan 0.000 0.520 49 Q N -0.005 119.647 119.800 -0.247 0.000 2.311 49 Q HA 0.365 4.706 4.340 0.001 0.000 0.272 49 Q C 0.180 176.094 176.000 -0.145 0.000 1.012 49 Q CA 0.780 56.393 55.803 -0.317 0.000 0.891 49 Q CB 0.602 29.320 28.738 -0.034 0.000 1.201 49 Q HN 0.743 nan 8.270 nan 0.000 0.391 50 A N 2.468 125.184 122.820 -0.173 0.000 2.826 50 A HA -0.170 4.150 4.320 0.001 0.000 0.200 50 A C 1.506 178.992 177.584 -0.162 0.000 0.638 50 A CA 0.600 52.570 52.037 -0.112 0.000 1.921 50 A CB -1.820 17.155 19.000 -0.041 0.000 0.981 50 A HN 0.700 nan 8.150 nan 0.000 0.633 51 T N 0.433 114.860 114.554 -0.211 0.000 2.777 51 T HA -0.015 4.336 4.350 0.001 0.000 0.266 51 T C 1.820 176.388 174.700 -0.219 0.000 1.040 51 T CA 1.942 63.863 62.100 -0.298 0.000 1.141 51 T CB -0.315 68.259 68.868 -0.490 0.000 0.868 51 T HN 0.581 nan 8.240 nan 0.000 0.444 52 V N 2.358 122.145 119.914 -0.212 0.000 2.407 52 V HA -0.215 3.905 4.120 0.001 0.000 0.248 52 V C 2.151 178.154 176.094 -0.151 0.000 1.055 52 V CA 1.630 63.830 62.300 -0.168 0.000 1.049 52 V CB -0.777 30.816 31.823 -0.383 0.000 0.662 52 V HN 0.566 nan 8.190 nan 0.000 0.455 53 N N 0.358 118.959 118.700 -0.165 0.000 2.142 53 N HA -0.162 4.579 4.740 0.001 0.000 0.186 53 N C 1.663 177.080 175.510 -0.155 0.000 1.023 53 N CA 1.227 54.198 53.050 -0.132 0.000 0.852 53 N CB -0.193 38.225 38.487 -0.115 0.000 0.998 53 N HN 0.472 nan 8.380 nan 0.000 0.424 54 N N 1.294 119.878 118.700 -0.195 0.000 2.149 54 N HA -0.095 4.646 4.740 0.001 0.000 0.188 54 N C 1.696 177.017 175.510 -0.315 0.000 1.019 54 N CA 0.838 53.733 53.050 -0.258 0.000 0.857 54 N CB -0.200 38.117 38.487 -0.284 0.000 0.997 54 N HN 0.331 nan 8.380 nan 0.000 0.426 55 I N 0.642 121.050 120.570 -0.270 0.000 2.202 55 I HA -0.218 3.953 4.170 0.001 0.000 0.242 55 I C 2.436 178.469 176.117 -0.140 0.000 1.091 55 I CA 1.436 62.563 61.300 -0.288 0.000 1.368 55 I CB -0.662 37.265 38.000 -0.122 0.000 1.058 55 I HN 0.251 nan 8.210 nan 0.000 0.410 56 T N -0.618 113.886 114.554 -0.084 0.000 2.867 56 T HA -0.065 4.285 4.350 0.001 0.000 0.268 56 T C 1.916 176.597 174.700 -0.031 0.000 1.057 56 T CA 1.037 63.119 62.100 -0.030 0.000 1.136 56 T CB -0.263 68.588 68.868 -0.029 0.000 0.874 56 T HN 0.322 nan 8.240 nan 0.000 0.466 57 A N 1.194 123.964 122.820 -0.084 0.000 1.968 57 A HA 0.123 4.443 4.320 0.001 0.000 0.217 57 A C 2.695 180.248 177.584 -0.051 0.000 1.169 57 A CA 1.562 53.558 52.037 -0.069 0.000 0.638 57 A CB -0.863 18.069 19.000 -0.113 0.000 0.812 57 A HN 0.545 nan 8.150 nan 0.000 0.446 58 S N 0.451 116.058 115.700 -0.154 0.000 2.345 58 S HA -0.172 4.298 4.470 0.001 0.000 0.220 58 S C 1.777 176.522 174.600 0.241 0.000 1.031 58 S CA 1.501 59.632 58.200 -0.114 0.000 0.996 58 S CB -0.608 62.307 63.200 -0.475 0.000 0.882 58 S HN 0.763 nan 8.310 nan 0.000 0.445 59 N N 0.900 119.730 118.700 0.216 0.000 2.192 59 N HA -0.195 4.545 4.740 0.001 0.000 0.188 59 N C 1.729 177.337 175.510 0.163 0.000 1.013 59 N CA 1.170 54.357 53.050 0.228 0.000 0.863 59 N CB -0.113 38.474 38.487 0.167 0.000 0.990 59 N HN 0.195 nan 8.380 nan 0.000 0.430 60 K N 1.582 122.060 120.400 0.130 0.000 2.026 60 K HA -0.029 4.291 4.320 0.001 0.000 0.208 60 K C 1.773 178.467 176.600 0.157 0.000 1.048 60 K CA 1.019 57.371 56.287 0.110 0.000 0.929 60 K CB -0.290 32.256 32.500 0.077 0.000 0.713 60 K HN 0.116 nan 8.250 nan 0.000 0.439 61 L N 0.496 121.867 121.223 0.247 0.000 2.056 61 L HA -0.156 4.184 4.340 0.001 0.000 0.207 61 L C 2.281 179.319 176.870 0.279 0.000 1.078 61 L CA 0.873 55.926 54.840 0.354 0.000 0.749 61 L CB -0.479 41.956 42.059 0.627 0.000 0.901 61 L HN 0.215 nan 8.230 nan 0.000 0.433 62 I N -0.207 120.513 120.570 0.249 0.000 2.127 62 I HA -0.346 3.824 4.170 0.001 0.000 0.241 62 I C 2.724 178.849 176.117 0.014 0.000 1.075 62 I CA 1.590 62.921 61.300 0.052 0.000 1.334 62 I CB -1.014 37.042 38.000 0.094 0.000 1.040 62 I HN 0.385 nan 8.210 nan 0.000 0.405 63 R N 1.031 121.567 120.500 0.059 0.000 2.083 63 R HA -0.206 4.135 4.340 0.001 0.000 0.237 63 R C 1.614 177.934 176.300 0.034 0.000 1.137 63 R CA 2.060 58.181 56.100 0.035 0.000 0.951 63 R CB -0.129 30.199 30.300 0.046 0.000 0.851 63 R HN 0.332 nan 8.270 nan 0.000 0.434 64 D N -0.107 120.331 120.400 0.064 0.000 2.371 64 D HA -0.032 4.609 4.640 0.001 0.000 0.221 64 D C 0.041 176.378 176.300 0.061 0.000 0.986 64 D CA 0.751 54.789 54.000 0.064 0.000 0.899 64 D CB 0.094 40.945 40.800 0.085 0.000 0.902 64 D HN 0.229 nan 8.370 nan 0.000 0.530 65 N N -0.352 118.373 118.700 0.042 0.000 2.588 65 N HA -0.005 4.735 4.740 0.001 0.000 0.298 65 N C 0.529 175.981 175.510 -0.096 0.000 1.718 65 N CA 0.095 53.151 53.050 0.010 0.000 0.888 65 N CB 1.078 39.627 38.487 0.103 0.000 1.389 65 N HN -0.050 nan 8.380 nan 0.000 0.491 66 S N -0.288 115.372 115.700 -0.066 0.000 2.603 66 S HA -0.095 4.376 4.470 0.001 0.000 0.229 66 S C 1.138 175.690 174.600 -0.081 0.000 0.972 66 S CA 0.474 58.622 58.200 -0.087 0.000 0.935 66 S CB -0.073 63.096 63.200 -0.052 0.000 0.769 66 S HN 0.303 nan 8.310 nan 0.000 0.536 67 D N 0.412 120.774 120.400 -0.064 0.000 2.348 67 D HA 0.050 4.690 4.640 0.001 0.000 0.211 67 D C 1.294 177.555 176.300 -0.065 0.000 0.998 67 D CA 0.083 54.053 54.000 -0.050 0.000 0.873 67 D CB -0.058 40.727 40.800 -0.026 0.000 0.925 67 D HN 0.396 nan 8.370 nan 0.000 0.524 68 L N 0.266 121.428 121.223 -0.103 0.000 2.653 68 L HA 0.205 4.546 4.340 0.001 0.000 0.230 68 L C 0.549 177.292 176.870 -0.212 0.000 1.055 68 L CA 0.287 55.053 54.840 -0.125 0.000 0.880 68 L CB 0.820 42.825 42.059 -0.090 0.000 1.195 68 L HN 0.025 nan 8.230 nan 0.000 0.492 69 V N -1.671 118.065 119.914 -0.296 0.000 3.130 69 V HA 0.741 4.861 4.120 0.001 0.000 0.310 69 V C -0.658 175.292 176.094 -0.240 0.000 1.158 69 V CA -1.016 61.078 62.300 -0.342 0.000 1.029 69 V CB 2.533 33.962 31.823 -0.657 0.000 1.057 69 V HN 0.123 nan 8.190 nan 0.000 0.436 70 I N -2.110 118.340 120.570 -0.200 0.000 3.006 70 I HA 0.832 5.003 4.170 0.001 0.000 0.306 70 I C -3.137 172.889 176.117 -0.152 0.000 1.250 70 I CA -2.601 58.611 61.300 -0.147 0.000 0.996 70 I CB 2.399 40.332 38.000 -0.112 0.000 1.261 70 I HN 0.415 nan 8.210 nan 0.000 0.442 71 P HA 0.271 nan 4.420 nan 0.000 0.275 71 P C -0.930 176.266 177.300 -0.174 0.000 1.227 71 P CA -0.284 62.693 63.100 -0.206 0.000 0.781 71 P CB 1.201 32.775 31.700 -0.211 0.000 0.906 72 V N 5.210 125.011 119.914 -0.188 0.000 2.350 72 V HA 0.317 4.437 4.120 0.001 0.000 0.285 72 V C 1.097 177.076 176.094 -0.192 0.000 1.014 72 V CA -0.053 62.174 62.300 -0.122 0.000 0.831 72 V CB 1.074 32.876 31.823 -0.036 0.000 1.000 72 V HN 0.544 nan 8.190 nan 0.000 0.433 73 R N 2.069 122.422 120.500 -0.246 0.000 2.342 73 R HA 0.251 4.592 4.340 0.001 0.000 0.204 73 R C 0.553 176.458 176.300 -0.659 0.000 0.882 73 R CA 0.443 56.278 56.100 -0.441 0.000 1.041 73 R CB 0.985 31.097 30.300 -0.314 0.000 1.188 73 R HN 0.732 nan 8.270 nan 0.000 0.598 74 S N -1.240 114.296 115.700 -0.274 0.000 2.627 74 S HA 0.138 4.608 4.470 0.001 0.000 0.283 74 S C 0.878 175.623 174.600 0.242 0.000 1.127 74 S CA -0.461 57.721 58.200 -0.031 0.000 0.863 74 S CB 1.673 64.857 63.200 -0.027 0.000 1.121 74 S HN 0.133 nan 8.310 nan 0.000 0.479 75 T N -1.362 113.415 114.554 0.371 0.000 2.897 75 T HA -0.064 4.286 4.350 0.001 0.000 0.271 75 T C 1.891 176.655 174.700 0.107 0.000 1.084 75 T CA 1.249 63.481 62.100 0.220 0.000 1.123 75 T CB -0.874 68.078 68.868 0.140 0.000 0.865 75 T HN 0.994 nan 8.240 nan 0.000 0.496 76 A N 2.127 124.996 122.820 0.081 0.000 1.930 76 A HA -0.087 4.234 4.320 0.001 0.000 0.217 76 A C 2.218 179.810 177.584 0.014 0.000 1.175 76 A CA 1.536 53.593 52.037 0.034 0.000 0.627 76 A CB -0.689 18.322 19.000 0.019 0.000 0.815 76 A HN 0.465 nan 8.150 nan 0.000 0.443 77 D N -0.119 120.287 120.400 0.010 0.000 2.218 77 D HA -0.078 4.563 4.640 0.001 0.000 0.204 77 D C 1.794 178.087 176.300 -0.012 0.000 0.976 77 D CA 0.796 54.785 54.000 -0.018 0.000 0.853 77 D CB -0.175 40.598 40.800 -0.045 0.000 0.939 77 D HN 0.539 nan 8.370 nan 0.000 0.481 78 I N 0.494 121.074 120.570 0.017 0.000 2.202 78 I HA -0.232 3.938 4.170 0.001 0.000 0.242 78 I C 2.498 178.608 176.117 -0.011 0.000 1.091 78 I CA 0.655 61.958 61.300 0.005 0.000 1.368 78 I CB -0.009 38.008 38.000 0.028 0.000 1.058 78 I HN -0.104 nan 8.210 nan 0.000 0.410 79 R N 1.884 122.383 120.500 -0.002 0.000 2.075 79 R HA -0.185 4.156 4.340 0.001 0.000 0.232 79 R C 2.123 178.412 176.300 -0.019 0.000 1.126 79 R CA 1.687 57.781 56.100 -0.010 0.000 0.963 79 R CB -0.557 29.742 30.300 -0.002 0.000 0.858 79 R HN 0.190 nan 8.270 nan 0.000 0.435 80 K N -0.391 119.996 120.400 -0.020 0.000 2.113 80 K HA -0.137 4.183 4.320 0.001 0.000 0.208 80 K C 1.773 178.351 176.600 -0.038 0.000 1.047 80 K CA 1.594 57.864 56.287 -0.028 0.000 0.928 80 K CB -0.260 32.221 32.500 -0.032 0.000 0.716 80 K HN 0.273 nan 8.250 nan 0.000 0.446 81 A N 1.128 123.922 122.820 -0.044 0.000 1.898 81 A HA -0.158 4.162 4.320 0.001 0.000 0.216 81 A C 2.008 179.562 177.584 -0.051 0.000 1.181 81 A CA 1.715 53.719 52.037 -0.056 0.000 0.620 81 A CB -0.425 18.535 19.000 -0.066 0.000 0.819 81 A HN 0.244 nan 8.150 nan 0.000 0.442 82 K N 0.449 120.821 120.400 -0.046 0.000 2.097 82 K HA -0.124 4.196 4.320 0.001 0.000 0.206 82 K C 1.799 178.378 176.600 -0.035 0.000 1.049 82 K CA 1.908 58.168 56.287 -0.044 0.000 0.933 82 K CB -0.285 32.190 32.500 -0.041 0.000 0.717 82 K HN 0.658 nan 8.250 nan 0.000 0.442 83 E N -0.129 120.053 120.200 -0.031 0.000 2.072 83 E HA -0.166 4.184 4.350 0.001 0.000 0.191 83 E C 1.669 178.253 176.600 -0.027 0.000 0.985 83 E CA 1.114 57.499 56.400 -0.025 0.000 0.801 83 E CB 0.007 29.694 29.700 -0.022 0.000 0.750 83 E HN 0.437 nan 8.360 nan 0.000 0.452 84 Q N -0.319 119.461 119.800 -0.033 0.000 2.320 84 Q HA 0.118 4.458 4.340 0.001 0.000 0.201 84 Q C 0.457 176.435 176.000 -0.037 0.000 0.910 84 Q CA 0.264 56.047 55.803 -0.034 0.000 0.946 84 Q CB 0.909 29.623 28.738 -0.039 0.000 1.062 84 Q HN 0.316 nan 8.270 nan 0.000 0.503 85 G N 2.160 110.937 108.800 -0.038 0.000 2.338 85 G HA2 -0.299 3.662 3.960 0.001 0.000 0.296 85 G HA3 -0.299 3.662 3.960 0.001 0.000 0.296 85 G C -0.363 174.509 174.900 -0.047 0.000 1.040 85 G CA 0.608 45.685 45.100 -0.038 0.000 1.004 85 G HN 0.217 nan 8.290 nan 0.000 0.509 86 K N -1.016 119.347 120.400 -0.061 0.000 2.409 86 K HA 0.686 5.006 4.320 0.001 0.000 0.252 86 K C -0.525 176.019 176.600 -0.094 0.000 1.036 86 K CA -0.879 55.359 56.287 -0.081 0.000 0.871 86 K CB 1.613 34.057 32.500 -0.094 0.000 1.374 86 K HN 0.028 nan 8.250 nan 0.000 0.459 87 T N 1.021 115.502 114.554 -0.123 0.000 2.770 87 T HA 0.291 4.642 4.350 0.001 0.000 0.297 87 T C -0.027 174.583 174.700 -0.149 0.000 0.997 87 T CA -0.708 61.316 62.100 -0.126 0.000 0.949 87 T CB 1.081 69.877 68.868 -0.121 0.000 0.941 87 T HN 0.687 nan 8.240 nan 0.000 0.457 88 G N 2.656 111.387 108.800 -0.115 0.000 2.406 88 G HA2 0.480 4.441 3.960 0.001 0.000 0.251 88 G HA3 0.480 4.441 3.960 0.001 0.000 0.251 88 G C -0.470 174.370 174.900 -0.101 0.000 1.271 88 G CA -0.332 44.701 45.100 -0.111 0.000 0.859 88 G HN 0.588 nan 8.290 nan 0.000 0.540 89 I N 1.849 122.353 120.570 -0.109 0.000 2.339 89 I HA 0.253 4.424 4.170 0.001 0.000 0.290 89 I C -0.327 175.756 176.117 -0.056 0.000 0.994 89 I CA -0.945 60.335 61.300 -0.034 0.000 1.191 89 I CB 1.765 39.787 38.000 0.036 0.000 1.343 89 I HN 0.298 nan 8.210 nan 0.000 0.458 90 L N 8.813 130.061 121.223 0.041 0.000 2.277 90 L HA 0.486 4.827 4.340 0.001 0.000 0.284 90 L C -1.206 175.785 176.870 0.200 0.000 1.028 90 L CA -0.402 54.468 54.840 0.049 0.000 0.835 90 L CB 0.059 42.169 42.059 0.084 0.000 1.215 90 L HN 0.253 nan 8.230 nan 0.000 0.425 91 Y N 3.718 124.074 120.300 0.094 0.000 2.632 91 Y HA 0.499 5.049 4.550 0.001 0.000 0.329 91 Y C 1.167 177.080 175.900 0.021 0.000 1.174 91 Y CA -0.155 57.995 58.100 0.082 0.000 1.469 91 Y CB 0.346 38.834 38.460 0.047 0.000 1.242 91 Y HN 0.734 nan 8.280 nan 0.000 0.540 92 G N 2.942 111.876 108.800 0.224 0.000 2.574 92 G HA2 0.642 4.602 3.960 0.001 0.000 0.299 92 G HA3 0.642 4.602 3.960 0.001 0.000 0.299 92 G C -1.831 173.232 174.900 0.271 0.000 1.298 92 G CA -0.632 44.542 45.100 0.122 0.000 0.952 92 G HN 0.216 nan 8.290 nan 0.000 0.477 93 F N -0.475 119.449 119.950 -0.042 0.000 2.492 93 F HA 0.510 5.037 4.527 0.001 0.000 0.327 93 F C 1.110 176.871 175.800 -0.064 0.000 1.079 93 F CA -1.428 56.493 58.000 -0.133 0.000 0.967 93 F CB 2.405 41.250 39.000 -0.258 0.000 1.169 93 F HN 0.400 nan 8.300 nan 0.000 0.472 94 Q N 0.738 120.573 119.800 0.058 0.000 2.179 94 Q HA 0.158 4.498 4.340 0.001 0.000 0.213 94 Q C -0.489 175.506 176.000 -0.009 0.000 0.833 94 Q CA 0.028 55.852 55.803 0.034 0.000 0.990 94 Q CB 0.605 29.274 28.738 -0.114 0.000 1.132 94 Q HN 0.464 nan 8.270 nan 0.000 0.493 95 N N -0.822 117.858 118.700 -0.033 0.000 2.521 95 N HA 0.196 4.937 4.740 0.001 0.000 0.269 95 N C -0.830 174.669 175.510 -0.019 0.000 1.079 95 N CA -0.031 53.013 53.050 -0.009 0.000 0.980 95 N CB 1.595 40.014 38.487 -0.114 0.000 1.667 95 N HN -0.029 nan 8.380 nan 0.000 0.498 96 A N 1.883 124.741 122.820 0.064 0.000 2.235 96 A HA -0.073 4.247 4.320 0.001 0.000 0.208 96 A C 1.497 179.117 177.584 0.060 0.000 1.172 96 A CA 0.987 53.015 52.037 -0.014 0.000 0.786 96 A CB -0.775 18.383 19.000 0.263 0.000 0.804 96 A HN 0.836 nan 8.150 nan 0.000 0.479 97 H N 0.404 119.498 119.070 0.041 0.000 2.492 97 H HA -0.069 4.488 4.556 0.001 0.000 0.296 97 H C 1.921 177.323 175.328 0.123 0.000 1.095 97 H CA 1.430 57.548 56.048 0.118 0.000 1.281 97 H CB -0.113 29.718 29.762 0.115 0.000 1.374 97 H HN 0.410 nan 8.280 nan 0.000 0.545 98 A N -0.381 122.358 122.820 -0.135 0.000 2.067 98 A HA -0.070 4.251 4.320 0.001 0.000 0.219 98 A C 1.525 179.385 177.584 0.461 0.000 1.158 98 A CA 1.034 53.023 52.037 -0.080 0.000 0.661 98 A CB -0.755 17.894 19.000 -0.586 0.000 0.801 98 A HN 0.419 nan 8.150 nan 0.000 0.452 99 F N 0.107 120.349 119.950 0.487 0.000 2.661 99 F HA 0.095 4.622 4.527 0.001 0.000 0.298 99 F C 1.284 177.292 175.800 0.347 0.000 1.137 99 F CA 0.009 58.351 58.000 0.571 0.000 1.454 99 F CB -0.726 38.531 39.000 0.428 0.000 1.103 99 F HN 0.384 nan 8.300 nan 0.000 0.577 100 E N 0.069 120.490 120.200 0.369 0.000 3.360 100 E HA -0.347 4.003 4.350 0.001 0.000 0.397 100 E C 0.322 177.026 176.600 0.173 0.000 1.549 100 E CA 1.786 58.282 56.400 0.160 0.000 1.539 100 E CB -1.222 28.565 29.700 0.145 0.000 1.621 100 E HN 0.410 nan 8.360 nan 0.000 0.465 101 D N 0.812 121.210 120.400 -0.003 0.000 2.670 101 D HA 0.079 4.719 4.640 0.001 0.000 0.255 101 D C -0.491 175.789 176.300 -0.033 0.000 1.286 101 D CA -0.017 53.908 54.000 -0.125 0.000 0.830 101 D CB 0.333 40.960 40.800 -0.289 0.000 1.065 101 D HN 0.062 nan 8.370 nan 0.000 0.486 102 Q N 0.768 120.488 119.800 -0.133 0.000 2.339 102 Q HA 0.371 4.712 4.340 0.001 0.000 0.268 102 Q C 1.249 177.130 176.000 -0.198 0.000 1.027 102 Q CA -0.463 55.105 55.803 -0.392 0.000 0.759 102 Q CB 2.254 30.184 28.738 -1.347 0.000 1.244 102 Q HN 0.204 nan 8.270 nan 0.000 0.464 103 I N 0.376 120.895 120.570 -0.086 0.000 2.614 103 I HA -0.152 4.018 4.170 0.001 0.000 0.258 103 I C 1.751 177.775 176.117 -0.155 0.000 1.189 103 I CA 1.083 62.281 61.300 -0.169 0.000 1.462 103 I CB 0.082 37.995 38.000 -0.145 0.000 1.092 103 I HN 0.662 nan 8.210 nan 0.000 0.442 104 G N -0.113 108.620 108.800 -0.111 0.000 2.534 104 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 104 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 104 G C 1.332 176.292 174.900 0.100 0.000 1.128 104 G CA 0.165 45.250 45.100 -0.026 0.000 0.784 104 G HN 0.257 nan 8.290 nan 0.000 0.542 105 Y N 0.768 121.000 120.300 -0.114 0.000 2.439 105 Y HA -0.002 4.549 4.550 0.001 0.000 0.292 105 Y C 2.808 178.747 175.900 0.066 0.000 1.130 105 Y CA -0.574 57.488 58.100 -0.064 0.000 1.254 105 Y CB -0.689 37.847 38.460 0.127 0.000 1.000 105 Y HN 0.045 nan 8.280 nan 0.000 0.554 106 V N 0.193 120.088 119.914 -0.030 0.000 2.233 106 V HA -0.326 3.795 4.120 0.001 0.000 0.247 106 V C 2.372 178.524 176.094 0.096 0.000 1.050 106 V CA 2.337 64.538 62.300 -0.165 0.000 1.010 106 V CB -0.617 30.948 31.823 -0.432 0.000 0.637 106 V HN 0.347 nan 8.190 nan 0.000 0.444 107 E N 0.024 120.241 120.200 0.028 0.000 2.077 107 E HA -0.194 4.157 4.350 0.001 0.000 0.193 107 E C 2.192 178.830 176.600 0.064 0.000 0.989 107 E CA 1.637 58.061 56.400 0.040 0.000 0.800 107 E CB -0.057 29.648 29.700 0.008 0.000 0.746 107 E HN 0.402 nan 8.360 nan 0.000 0.452 108 V N 0.635 120.575 119.914 0.044 0.000 2.282 108 V HA -0.276 3.844 4.120 0.001 0.000 0.249 108 V C 2.128 178.236 176.094 0.023 0.000 1.057 108 V CA 1.991 64.273 62.300 -0.030 0.000 1.032 108 V CB -0.665 31.044 31.823 -0.189 0.000 0.645 108 V HN 0.302 nan 8.190 nan 0.000 0.447 109 F N 0.394 120.485 119.950 0.234 0.000 2.259 109 F HA -0.045 4.483 4.527 0.001 0.000 0.298 109 F C 2.287 178.140 175.800 0.089 0.000 1.088 109 F CA 1.583 59.711 58.000 0.214 0.000 1.358 109 F CB -0.600 38.594 39.000 0.323 0.000 1.040 109 F HN 0.095 nan 8.300 nan 0.000 0.505 110 K N 0.661 121.203 120.400 0.237 0.000 2.097 110 K HA -0.163 4.158 4.320 0.001 0.000 0.206 110 K C 1.817 178.441 176.600 0.041 0.000 1.049 110 K CA 1.465 57.803 56.287 0.085 0.000 0.933 110 K CB -0.367 32.158 32.500 0.042 0.000 0.717 110 K HN 0.268 nan 8.250 nan 0.000 0.442 111 Q N -0.284 119.551 119.800 0.059 0.000 2.291 111 Q HA -0.038 4.303 4.340 0.001 0.000 0.205 111 Q C 1.411 177.444 176.000 0.054 0.000 0.970 111 Q CA 0.954 56.774 55.803 0.029 0.000 0.876 111 Q CB 0.088 28.840 28.738 0.023 0.000 0.935 111 Q HN 0.350 nan 8.270 nan 0.000 0.455 112 L N -1.371 119.926 121.223 0.123 0.000 2.607 112 L HA 0.188 4.528 4.340 0.001 0.000 0.228 112 L C 1.172 178.164 176.870 0.203 0.000 1.123 112 L CA 0.451 55.394 54.840 0.172 0.000 0.890 112 L CB 0.401 42.615 42.059 0.258 0.000 1.103 112 L HN 0.363 nan 8.230 nan 0.000 0.468 113 G N -0.509 108.359 108.800 0.114 0.000 2.253 113 G HA2 -0.230 3.731 3.960 0.001 0.000 0.209 113 G HA3 -0.230 3.731 3.960 0.001 0.000 0.209 113 G C 0.277 175.204 174.900 0.044 0.000 0.997 113 G CA -0.183 44.940 45.100 0.038 0.000 0.640 113 G HN 0.007 nan 8.290 nan 0.000 0.496 114 V N 1.656 121.626 119.914 0.094 0.000 2.529 114 V HA 0.483 4.604 4.120 0.001 0.000 0.292 114 V C 1.563 177.621 176.094 -0.059 0.000 1.028 114 V CA 1.401 63.663 62.300 -0.062 0.000 1.074 114 V CB 1.190 32.748 31.823 -0.443 0.000 0.958 114 V HN 0.781 nan 8.190 nan 0.000 0.481 115 G N 4.219 113.029 108.800 0.018 0.000 3.104 115 G HA2 0.374 4.335 3.960 0.001 0.000 0.237 115 G HA3 0.374 4.335 3.960 0.001 0.000 0.237 115 G C -0.186 174.933 174.900 0.364 0.000 1.035 115 G CA 0.160 45.376 45.100 0.194 0.000 0.844 115 G HN 0.567 nan 8.290 nan 0.000 0.531 116 I N 0.828 121.497 120.570 0.166 0.000 2.610 116 I HA 0.657 4.828 4.170 0.001 0.000 0.289 116 I C -1.671 174.493 176.117 0.078 0.000 1.163 116 I CA -1.371 60.019 61.300 0.150 0.000 1.044 116 I CB 2.228 40.305 38.000 0.128 0.000 1.251 116 I HN -0.183 nan 8.210 nan 0.000 0.424 117 V N 7.317 127.307 119.914 0.127 0.000 2.638 117 V HA 0.504 4.625 4.120 0.001 0.000 0.306 117 V C -0.137 176.075 176.094 0.197 0.000 1.052 117 V CA -0.562 61.822 62.300 0.140 0.000 0.885 117 V CB 1.718 33.628 31.823 0.145 0.000 0.999 117 V HN 0.859 nan 8.190 nan 0.000 0.424 121 Y N 2.495 122.779 120.300 -0.027 0.000 2.488 121 Y HA 0.377 4.928 4.550 0.001 0.000 0.330 121 Y C 0.747 176.614 175.900 -0.055 0.000 1.013 121 Y CA 0.011 57.996 58.100 -0.191 0.000 1.304 121 Y CB 0.128 38.221 38.460 -0.611 0.000 1.098 121 Y HN 0.848 nan 8.280 nan 0.000 0.498 122 N N -0.090 118.468 118.700 -0.236 0.000 1.861 122 N HA -0.260 4.480 4.740 0.001 0.000 0.216 122 N C 0.386 175.991 175.510 0.158 0.000 0.784 122 N CA 2.507 55.592 53.050 0.057 0.000 4.053 122 N CB -1.093 37.386 38.487 -0.014 0.000 0.716 122 N HN 0.675 nan 8.380 nan 0.000 0.274 123 T N -2.717 111.941 114.554 0.174 0.000 2.841 123 T HA 0.514 4.864 4.350 0.001 0.000 0.276 123 T C 0.059 174.836 174.700 0.127 0.000 1.003 123 T CA -0.543 61.642 62.100 0.140 0.000 0.995 123 T CB 1.965 70.901 68.868 0.113 0.000 1.260 123 T HN 0.333 nan 8.240 nan 0.000 0.581 124 Q N 0.615 120.470 119.800 0.093 0.000 2.349 124 Q HA 0.196 4.537 4.340 0.001 0.000 0.287 124 Q C -0.396 175.675 176.000 0.118 0.000 1.044 124 Q CA 0.078 55.937 55.803 0.092 0.000 0.918 124 Q CB 0.336 29.113 28.738 0.064 0.000 1.242 124 Q HN 0.606 nan 8.270 nan 0.000 0.405 125 N N 1.751 120.534 118.700 0.139 0.000 3.184 125 N HA 0.305 5.045 4.740 0.001 0.000 0.353 125 N C -0.335 175.286 175.510 0.184 0.000 1.441 125 N CA -0.546 52.614 53.050 0.184 0.000 0.723 125 N CB 0.587 39.203 38.487 0.216 0.000 1.547 125 N HN 0.529 nan 8.380 nan 0.000 0.624 126 L N 0.539 121.910 121.223 0.246 0.000 2.463 126 L HA 0.184 4.525 4.340 0.001 0.000 0.219 126 L C 1.601 178.680 176.870 0.348 0.000 1.088 126 L CA 0.741 55.720 54.840 0.232 0.000 0.849 126 L CB -0.097 42.092 42.059 0.216 0.000 1.012 126 L HN 0.556 nan 8.230 nan 0.000 0.468 127 V N -4.761 115.360 119.914 0.345 0.000 3.431 127 V HA 0.733 4.853 4.120 0.001 0.000 0.253 127 V C 0.879 177.088 176.094 0.191 0.000 1.184 127 V CA 0.660 63.136 62.300 0.293 0.000 1.104 127 V CB 0.087 32.070 31.823 0.266 0.000 0.799 127 V HN 0.232 nan 8.190 nan 0.000 0.462 128 G N -0.487 108.416 108.800 0.172 0.000 2.510 128 G HA2 0.547 4.507 3.960 0.001 0.000 0.277 128 G HA3 0.547 4.507 3.960 0.001 0.000 0.277 128 G C -1.202 173.766 174.900 0.113 0.000 1.223 128 G CA 0.261 45.437 45.100 0.126 0.000 0.887 128 G HN 0.215 nan 8.290 nan 0.000 0.485 129 T N -0.711 113.898 114.554 0.091 0.000 2.909 129 T HA 0.710 5.060 4.350 0.001 0.000 0.299 129 T C 0.121 174.864 174.700 0.072 0.000 1.073 129 T CA 0.174 62.322 62.100 0.080 0.000 0.999 129 T CB 1.792 70.694 68.868 0.058 0.000 1.098 129 T HN 1.124 nan 8.240 nan 0.000 0.477 130 G N -0.081 108.762 108.800 0.072 0.000 2.552 130 G HA2 0.555 4.516 3.960 0.001 0.000 0.324 130 G HA3 0.555 4.516 3.960 0.001 0.000 0.324 130 G C 0.576 175.481 174.900 0.008 0.000 1.217 130 G CA -0.774 44.355 45.100 0.048 0.000 0.989 130 G HN 1.214 nan 8.290 nan 0.000 0.490 131 C N -2.209 117.041 119.300 -0.082 0.000 2.801 131 C HA 0.372 4.833 4.460 0.001 0.000 0.376 131 C C 0.936 175.858 174.990 -0.114 0.000 1.323 131 C CA 0.042 58.938 59.018 -0.203 0.000 2.170 131 C CB -1.174 26.311 27.740 -0.426 0.000 2.650 131 C HN 1.035 nan 8.230 nan 0.000 0.736 132 Y N -1.398 118.877 120.300 -0.043 0.000 4.911 132 Y HA -0.154 4.397 4.550 0.001 0.000 0.278 132 Y C 0.255 176.132 175.900 -0.038 0.000 0.869 132 Y CA 1.312 59.388 58.100 -0.040 0.000 1.736 132 Y CB -1.534 36.906 38.460 -0.032 0.000 1.151 132 Y HN 1.002 nan 8.280 nan 0.000 0.489 133 E N 0.691 120.948 120.200 0.095 0.000 2.388 133 E HA 0.284 4.635 4.350 0.001 0.000 0.282 133 E C -0.623 175.991 176.600 0.023 0.000 1.026 133 E CA -0.976 55.456 56.400 0.052 0.000 0.820 133 E CB 1.194 30.927 29.700 0.055 0.000 1.226 133 E HN 0.190 nan 8.360 nan 0.000 0.432 134 R N 2.892 123.399 120.500 0.012 0.000 2.730 134 R HA -0.124 4.216 4.340 0.001 0.000 0.327 134 R C -0.860 175.446 176.300 0.009 0.000 0.825 134 R CA 0.549 56.651 56.100 0.004 0.000 1.130 134 R CB -0.034 30.268 30.300 0.003 0.000 0.883 134 R HN 0.442 nan 8.270 nan 0.000 0.407 135 D N 3.759 124.161 120.400 0.003 0.000 2.365 135 D HA 0.136 4.777 4.640 0.001 0.000 0.237 135 D C 1.023 177.330 176.300 0.011 0.000 1.190 135 D CA 0.069 54.074 54.000 0.009 0.000 0.867 135 D CB 1.209 42.008 40.800 -0.002 0.000 1.050 135 D HN 0.663 nan 8.370 nan 0.000 0.491 136 G N 2.504 111.317 108.800 0.022 0.000 2.534 136 G HA2 0.356 4.317 3.960 0.001 0.000 0.217 136 G HA3 0.356 4.317 3.960 0.001 0.000 0.217 136 G C 0.883 175.798 174.900 0.025 0.000 1.128 136 G CA 0.444 45.558 45.100 0.023 0.000 0.784 136 G HN 0.939 nan 8.290 nan 0.000 0.542 137 G N -1.131 107.686 108.800 0.029 0.000 2.466 137 G HA2 0.133 4.094 3.960 0.001 0.000 0.316 137 G HA3 0.133 4.094 3.960 0.001 0.000 0.316 137 G C -1.012 173.917 174.900 0.048 0.000 1.270 137 G CA -0.349 44.769 45.100 0.029 0.000 0.982 137 G HN 0.818 nan 8.290 nan 0.000 0.506 138 L N 1.202 122.454 121.223 0.047 0.000 2.305 138 L HA 0.712 5.053 4.340 0.001 0.000 0.281 138 L C 1.180 178.091 176.870 0.070 0.000 1.085 138 L CA 0.555 55.434 54.840 0.063 0.000 0.813 138 L CB 1.194 43.283 42.059 0.051 0.000 1.157 138 L HN 1.467 nan 8.230 nan 0.000 0.436 139 S N 2.667 118.426 115.700 0.097 0.000 2.707 139 S HA 0.530 5.001 4.470 0.001 0.000 0.276 139 S C 1.184 175.850 174.600 0.109 0.000 1.179 139 S CA -0.190 58.075 58.200 0.108 0.000 0.992 139 S CB 1.038 64.325 63.200 0.145 0.000 1.030 139 S HN 0.829 nan 8.310 nan 0.000 0.554 140 G N 0.031 108.900 108.800 0.114 0.000 2.422 140 G HA2 -0.147 3.814 3.960 0.001 0.000 0.218 140 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 140 G C 1.051 176.033 174.900 0.137 0.000 1.146 140 G CA 0.660 45.822 45.100 0.104 0.000 0.769 140 G HN 0.685 nan 8.290 nan 0.000 0.547 141 F N 2.445 122.418 119.950 0.038 0.000 2.234 141 F HA 0.089 4.617 4.527 0.001 0.000 0.299 141 F C 2.480 178.314 175.800 0.057 0.000 1.087 141 F CA 1.258 59.282 58.000 0.041 0.000 1.340 141 F CB -0.358 38.672 39.000 0.049 0.000 1.031 141 F HN 0.103 nan 8.300 nan 0.000 0.500 142 G N 0.109 108.953 108.800 0.072 0.000 2.402 142 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 142 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 142 G C 1.830 176.701 174.900 -0.048 0.000 1.162 142 G CA 0.443 45.545 45.100 0.003 0.000 0.777 142 G HN 0.300 nan 8.290 nan 0.000 0.539 143 R N 0.401 120.893 120.500 -0.015 0.000 2.120 143 R HA -0.028 4.312 4.340 0.001 0.000 0.234 143 R C 2.424 178.687 176.300 -0.062 0.000 1.123 143 R CA 1.278 57.367 56.100 -0.018 0.000 0.975 143 R CB -0.177 30.127 30.300 0.006 0.000 0.866 143 R HN 0.480 nan 8.270 nan 0.000 0.446 144 E N 0.334 120.464 120.200 -0.118 0.000 2.072 144 E HA -0.112 4.239 4.350 0.001 0.000 0.190 144 E C 2.014 178.482 176.600 -0.221 0.000 0.982 144 E CA 0.611 56.916 56.400 -0.158 0.000 0.803 144 E CB 0.075 29.669 29.700 -0.177 0.000 0.755 144 E HN 0.193 nan 8.360 nan 0.000 0.453 145 I N 1.118 121.494 120.570 -0.325 0.000 2.179 145 I HA -0.222 3.949 4.170 0.001 0.000 0.242 145 I C 2.499 178.539 176.117 -0.128 0.000 1.088 145 I CA 1.041 62.165 61.300 -0.293 0.000 1.357 145 I CB -1.017 36.823 38.000 -0.266 0.000 1.051 145 I HN -0.010 nan 8.210 nan 0.000 0.409 146 V N 1.424 121.302 119.914 -0.060 0.000 2.287 146 V HA -0.295 3.826 4.120 0.001 0.000 0.248 146 V C 2.844 178.929 176.094 -0.016 0.000 1.053 146 V CA 1.922 64.220 62.300 -0.004 0.000 1.027 146 V CB -1.167 30.663 31.823 0.013 0.000 0.646 146 V HN 0.476 nan 8.190 nan 0.000 0.447 147 A N -0.409 122.389 122.820 -0.037 0.000 1.908 147 A HA -0.194 4.127 4.320 0.001 0.000 0.218 147 A C 1.561 179.123 177.584 -0.036 0.000 1.181 147 A CA 1.637 53.656 52.037 -0.030 0.000 0.627 147 A CB -0.354 18.624 19.000 -0.036 0.000 0.818 147 A HN 0.604 nan 8.150 nan 0.000 0.445 151 R N 1.807 122.321 120.500 0.023 0.000 2.062 151 R HA 0.080 4.420 4.340 0.001 0.000 0.231 151 R C 1.649 177.965 176.300 0.028 0.000 1.136 151 R CA 1.451 57.563 56.100 0.019 0.000 0.948 151 R CB -0.116 30.184 30.300 0.001 0.000 0.845 151 R HN -0.036 nan 8.270 nan 0.000 0.430 152 V N -0.007 119.921 119.914 0.023 0.000 2.626 152 V HA 0.006 4.127 4.120 0.001 0.000 0.252 152 V C 1.076 177.200 176.094 0.050 0.000 1.067 152 V CA 1.412 63.728 62.300 0.026 0.000 1.081 152 V CB -0.251 31.582 31.823 0.017 0.000 0.686 152 V HN 0.778 nan 8.190 nan 0.000 0.468 153 G N 0.290 109.148 108.800 0.097 0.000 2.467 153 G HA2 -0.165 3.795 3.960 0.001 0.000 0.242 153 G HA3 -0.165 3.795 3.960 0.001 0.000 0.242 153 G C -0.372 174.689 174.900 0.267 0.000 1.127 153 G CA 0.043 45.256 45.100 0.189 0.000 0.924 153 G HN 0.379 nan 8.290 nan 0.000 0.499 157 D N 1.309 121.818 120.400 0.181 0.000 2.252 157 D HA 0.752 5.393 4.640 0.001 0.000 0.245 157 D C -0.179 176.243 176.300 0.204 0.000 1.009 157 D CA -0.434 53.699 54.000 0.221 0.000 0.870 157 D CB 1.439 42.408 40.800 0.282 0.000 1.251 157 D HN 0.551 nan 8.370 nan 0.000 0.460 158 L N 1.965 123.320 121.223 0.219 0.000 3.410 158 L HA 0.146 4.486 4.340 0.001 0.000 0.309 158 L C 1.777 178.856 176.870 0.347 0.000 1.254 158 L CA -0.176 54.806 54.840 0.237 0.000 1.048 158 L CB 0.445 42.569 42.059 0.109 0.000 1.442 158 L HN 0.216 nan 8.230 nan 0.000 0.615 159 S N -0.305 115.573 115.700 0.296 0.000 2.372 159 S HA -0.183 4.287 4.470 0.001 0.000 0.227 159 S C 1.448 175.894 174.600 -0.256 0.000 1.044 159 S CA 1.429 59.605 58.200 -0.041 0.000 1.050 159 S CB -0.282 62.704 63.200 -0.357 0.000 0.901 159 S HN 0.500 nan 8.310 nan 0.000 0.447 160 H N -0.222 118.824 119.070 -0.040 0.000 2.519 160 H HA 0.317 4.873 4.556 0.001 0.000 0.289 160 H C 1.264 176.546 175.328 -0.076 0.000 1.040 160 H CA 0.067 56.044 56.048 -0.119 0.000 1.165 160 H CB 0.209 29.888 29.762 -0.138 0.000 1.462 160 H HN 0.220 nan 8.280 nan 0.000 0.555 161 V N -0.293 119.667 119.914 0.077 0.000 2.725 161 V HA 0.092 4.213 4.120 0.001 0.000 0.247 161 V C 1.215 177.322 176.094 0.022 0.000 1.058 161 V CA 0.834 63.180 62.300 0.078 0.000 1.080 161 V CB -0.238 31.659 31.823 0.123 0.000 0.713 161 V HN 0.677 nan 8.190 nan 0.000 0.465 162 G N 1.621 110.405 108.800 -0.026 0.000 3.129 162 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 162 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 162 G C -0.040 174.848 174.900 -0.021 0.000 0.989 162 G CA -0.148 44.916 45.100 -0.061 0.000 0.810 162 G HN 0.959 nan 8.290 nan 0.000 0.539 163 S N 1.255 116.930 115.700 -0.041 0.000 2.575 163 S HA 0.452 4.923 4.470 0.001 0.000 0.295 163 S C 0.820 175.391 174.600 -0.048 0.000 1.267 163 S CA 1.360 59.533 58.200 -0.045 0.000 1.074 163 S CB 1.899 65.055 63.200 -0.073 0.000 0.829 163 S HN 2.324 nan 8.310 nan 0.000 0.497 164 K N 1.612 121.981 120.400 -0.051 0.000 4.748 164 K HA -0.185 4.135 4.320 0.001 0.000 0.419 164 K C 1.409 177.997 176.600 -0.021 0.000 0.719 164 K CA 1.683 57.945 56.287 -0.042 0.000 1.850 164 K CB -1.682 30.803 32.500 -0.025 0.000 0.475 164 K HN 0.785 nan 8.250 nan 0.000 0.450 165 T N -0.356 114.201 114.554 0.005 0.000 2.942 165 T HA 0.053 4.403 4.350 0.001 0.000 0.265 165 T C 1.841 176.556 174.700 0.025 0.000 1.062 165 T CA 2.318 64.433 62.100 0.026 0.000 1.139 165 T CB -0.250 68.649 68.868 0.052 0.000 0.883 165 T HN 0.312 nan 8.240 nan 0.000 0.468 166 S N 1.009 116.724 115.700 0.025 0.000 2.354 166 S HA -0.198 4.272 4.470 0.001 0.000 0.219 166 S C 2.116 176.713 174.600 -0.005 0.000 1.035 166 S CA 2.082 60.303 58.200 0.035 0.000 1.037 166 S CB -0.755 62.494 63.200 0.082 0.000 0.956 166 S HN 0.780 nan 8.310 nan 0.000 0.428 167 E N 0.285 120.450 120.200 -0.057 0.000 2.085 167 E HA -0.208 4.142 4.350 0.001 0.000 0.194 167 E C 1.994 178.567 176.600 -0.044 0.000 0.994 167 E CA 1.576 57.898 56.400 -0.129 0.000 0.801 167 E CB -0.203 29.312 29.700 -0.309 0.000 0.743 167 E HN 0.660 nan 8.360 nan 0.000 0.453 168 E N -0.362 119.820 120.200 -0.030 0.000 2.110 168 E HA -0.164 4.186 4.350 0.001 0.000 0.193 168 E C 2.134 178.742 176.600 0.013 0.000 0.988 168 E CA 1.191 57.589 56.400 -0.002 0.000 0.804 168 E CB 0.150 29.853 29.700 0.005 0.000 0.745 168 E HN 0.171 nan 8.360 nan 0.000 0.458 169 V N 1.365 121.289 119.914 0.017 0.000 2.358 169 V HA -0.249 3.872 4.120 0.001 0.000 0.246 169 V C 2.187 178.290 176.094 0.015 0.000 1.047 169 V CA 1.423 63.737 62.300 0.024 0.000 1.035 169 V CB -0.344 31.500 31.823 0.035 0.000 0.658 169 V HN 0.292 nan 8.190 nan 0.000 0.452 170 I N -0.438 120.138 120.570 0.010 0.000 2.264 170 I HA -0.262 3.908 4.170 0.001 0.000 0.248 170 I C 2.223 178.325 176.117 -0.025 0.000 1.111 170 I CA 1.617 62.918 61.300 0.002 0.000 1.382 170 I CB -0.259 37.772 38.000 0.053 0.000 1.060 170 I HN 0.280 nan 8.210 nan 0.000 0.418 171 L N -0.117 121.098 121.223 -0.013 0.000 2.162 171 L HA -0.123 4.217 4.340 0.001 0.000 0.205 171 L C 2.526 179.399 176.870 0.005 0.000 1.086 171 L CA 0.784 55.612 54.840 -0.020 0.000 0.778 171 L CB -0.397 41.668 42.059 0.011 0.000 0.928 171 L HN 0.160 nan 8.230 nan 0.000 0.446 172 E N 0.455 120.662 120.200 0.012 0.000 2.046 172 E HA -0.111 4.240 4.350 0.001 0.000 0.190 172 E C 1.225 177.834 176.600 0.015 0.000 0.982 172 E CA 0.493 56.902 56.400 0.015 0.000 0.800 172 E CB 0.013 29.723 29.700 0.016 0.000 0.756 172 E HN 0.166 nan 8.360 nan 0.000 0.449 173 S N -0.232 115.478 115.700 0.018 0.000 2.558 173 S HA -0.015 4.456 4.470 0.001 0.000 0.288 173 S C 0.546 175.159 174.600 0.021 0.000 1.318 173 S CA 0.042 58.255 58.200 0.022 0.000 1.056 173 S CB 0.404 63.620 63.200 0.027 0.000 0.853 173 S HN 0.261 nan 8.310 nan 0.000 0.505 174 K N 1.873 122.286 120.400 0.022 0.000 2.374 174 K HA 0.208 4.528 4.320 0.001 0.000 0.196 174 K C -0.000 176.613 176.600 0.023 0.000 1.023 174 K CA 0.051 56.351 56.287 0.021 0.000 1.103 174 K CB 0.294 32.805 32.500 0.019 0.000 0.848 174 K HN 0.319 nan 8.250 nan 0.000 0.528 175 K N 1.035 121.450 120.400 0.026 0.000 2.340 175 K HA 0.365 4.685 4.320 0.001 0.000 0.244 175 K C -2.731 173.882 176.600 0.021 0.000 0.973 175 K CA -2.458 53.843 56.287 0.024 0.000 0.828 175 K CB 1.434 33.953 32.500 0.032 0.000 1.226 175 K HN -0.158 nan 8.250 nan 0.000 0.437 176 P HA 0.024 nan 4.420 nan 0.000 0.268 176 P C -0.145 177.169 177.300 0.024 0.000 1.205 176 P CA -0.225 62.885 63.100 0.016 0.000 0.771 176 P CB 0.604 32.307 31.700 0.005 0.000 0.858 177 V N 0.718 120.648 119.914 0.026 0.000 3.103 177 V HA 0.829 4.949 4.120 0.001 0.000 0.318 177 V C 0.138 176.255 176.094 0.038 0.000 1.114 177 V CA -0.795 61.522 62.300 0.029 0.000 1.020 177 V CB 1.255 33.077 31.823 -0.002 0.000 1.085 177 V HN 0.964 nan 8.190 nan 0.000 0.446 178 C N 0.192 119.536 119.300 0.073 0.000 3.154 178 C HA 0.821 5.282 4.460 0.001 0.000 0.312 178 C C -1.157 173.901 174.990 0.112 0.000 1.349 178 C CA -0.693 58.415 59.018 0.149 0.000 1.518 178 C CB 1.212 29.191 27.740 0.399 0.000 1.934 178 C HN 0.868 nan 8.230 nan 0.000 0.462 179 Y N 2.035 122.462 120.300 0.211 0.000 2.863 179 Y HA 0.336 4.886 4.550 0.001 0.000 0.348 179 Y C 1.903 177.961 175.900 0.263 0.000 1.028 179 Y CA -0.152 58.036 58.100 0.147 0.000 1.213 179 Y CB 0.868 39.351 38.460 0.038 0.000 1.120 179 Y HN 0.995 nan 8.280 nan 0.000 0.598 180 S N 0.305 116.352 115.700 0.579 0.000 2.380 180 S HA -0.192 4.278 4.470 0.001 0.000 0.229 180 S C 0.517 175.530 174.600 0.688 0.000 1.043 180 S CA 1.930 60.582 58.200 0.754 0.000 1.038 180 S CB -0.496 63.112 63.200 0.681 0.000 0.872 180 S HN 0.641 nan 8.310 nan 0.000 0.456 181 H N 0.121 119.381 119.070 0.318 0.000 3.108 181 H HA 0.669 5.226 4.556 0.001 0.000 0.301 181 H C -0.400 174.987 175.328 0.098 0.000 1.139 181 H CA -1.033 55.151 56.048 0.228 0.000 1.552 181 H CB 0.003 29.900 29.762 0.225 0.000 1.663 181 H HN 0.552 nan 8.280 nan 0.000 0.517 182 C N 1.925 121.228 119.300 0.005 0.000 3.285 182 C HA 0.904 5.365 4.460 0.001 0.000 0.320 182 C C -1.281 173.674 174.990 -0.059 0.000 1.411 182 C CA -0.910 58.008 59.018 -0.166 0.000 1.429 182 C CB 1.328 28.857 27.740 -0.352 0.000 1.812 182 C HN 0.755 nan 8.230 nan 0.000 0.454 183 L N 1.433 122.579 121.223 -0.129 0.000 2.409 183 L HA 0.646 4.986 4.340 0.001 0.000 0.262 183 L C -2.390 174.406 176.870 -0.123 0.000 0.992 183 L CA -1.844 52.960 54.840 -0.059 0.000 0.817 183 L CB 3.066 45.133 42.059 0.013 0.000 1.350 183 L HN 0.599 nan 8.230 nan 0.000 0.411 184 P HA 0.036 nan 4.420 nan 0.000 0.271 184 P C 0.276 177.472 177.300 -0.174 0.000 1.226 184 P CA -0.204 62.834 63.100 -0.103 0.000 0.765 184 P CB 1.228 32.873 31.700 -0.091 0.000 0.835 185 S N 1.933 117.559 115.700 -0.123 0.000 2.555 185 S HA -0.024 4.446 4.470 0.001 0.000 0.230 185 S C 2.021 176.556 174.600 -0.107 0.000 0.978 185 S CA 0.747 58.881 58.200 -0.109 0.000 0.934 185 S CB -1.080 62.066 63.200 -0.090 0.000 0.766 185 S HN 0.536 nan 8.310 nan 0.000 0.533 186 G N 1.246 109.966 108.800 -0.134 0.000 2.559 186 G HA2 0.131 4.092 3.960 0.001 0.000 0.216 186 G HA3 0.131 4.092 3.960 0.001 0.000 0.216 186 G C 1.200 175.945 174.900 -0.259 0.000 1.126 186 G CA 0.508 45.542 45.100 -0.110 0.000 0.778 186 G HN 0.566 nan 8.290 nan 0.000 0.543 187 L N -1.795 119.212 121.223 -0.359 0.000 2.642 187 L HA 0.397 4.737 4.340 0.001 0.000 0.233 187 L C 0.470 177.258 176.870 -0.137 0.000 1.077 187 L CA 0.195 54.867 54.840 -0.280 0.000 0.879 187 L CB 0.585 42.424 42.059 -0.366 0.000 1.151 187 L HN -0.100 nan 8.230 nan 0.000 0.495 188 K N 1.396 121.732 120.400 -0.107 0.000 2.651 188 K HA 0.161 4.481 4.320 0.001 0.000 0.259 188 K C -1.165 175.432 176.600 -0.005 0.000 1.017 188 K CA -0.172 56.096 56.287 -0.031 0.000 0.897 188 K CB 1.663 34.164 32.500 0.002 0.000 1.262 188 K HN -0.151 nan 8.250 nan 0.000 0.460 189 E N 2.885 123.089 120.200 0.006 0.000 2.376 189 E HA 0.054 4.404 4.350 0.001 0.000 0.266 189 E C -0.169 176.478 176.600 0.078 0.000 1.009 189 E CA 0.549 56.954 56.400 0.008 0.000 0.902 189 E CB 0.485 30.180 29.700 -0.008 0.000 0.972 189 E HN 0.442 nan 8.360 nan 0.000 0.439 190 H N 3.227 122.243 119.070 -0.090 0.000 3.093 190 H HA 0.058 4.615 4.556 0.001 0.000 0.312 190 H C -2.306 172.892 175.328 -0.218 0.000 1.213 190 H CA -1.023 54.966 56.048 -0.098 0.000 1.366 190 H CB 1.803 31.530 29.762 -0.058 0.000 1.998 190 H HN 0.130 nan 8.280 nan 0.000 0.522 191 P HA -0.134 nan 4.420 nan 0.000 0.218 191 P C 1.264 178.353 177.300 -0.352 0.000 1.146 191 P CA 0.945 63.897 63.100 -0.246 0.000 0.813 191 P CB 0.385 31.861 31.700 -0.373 0.000 0.778 192 R N -1.016 119.289 120.500 -0.325 0.000 2.240 192 R HA 0.104 4.444 4.340 0.001 0.000 0.203 192 R C 0.408 176.294 176.300 -0.691 0.000 1.011 192 R CA 0.244 55.892 56.100 -0.753 0.000 1.007 192 R CB -0.469 29.002 30.300 -1.382 0.000 0.911 192 R HN 0.271 nan 8.270 nan 0.000 0.468 193 N N 1.693 120.092 118.700 -0.502 0.000 2.518 193 N HA 0.070 4.811 4.740 0.001 0.000 0.283 193 N C -0.232 175.095 175.510 -0.306 0.000 1.119 193 N CA 0.079 52.899 53.050 -0.383 0.000 0.983 193 N CB 0.948 39.286 38.487 -0.248 0.000 1.139 193 N HN -0.228 nan 8.380 nan 0.000 0.465 194 K N 0.217 120.430 120.400 -0.312 0.000 2.098 194 K HA 0.353 4.673 4.320 0.001 0.000 0.258 194 K C 0.485 177.008 176.600 -0.128 0.000 0.973 194 K CA -0.546 55.581 56.287 -0.266 0.000 0.898 194 K CB 0.936 33.186 32.500 -0.416 0.000 1.057 194 K HN 0.679 nan 8.250 nan 0.000 0.447 195 S N 0.025 115.681 115.700 -0.074 0.000 2.661 195 S HA 0.172 4.642 4.470 0.001 0.000 0.265 195 S C 0.516 175.139 174.600 0.039 0.000 1.225 195 S CA -0.427 57.767 58.200 -0.010 0.000 0.986 195 S CB 0.651 63.844 63.200 -0.012 0.000 1.008 195 S HN 0.453 nan 8.310 nan 0.000 0.565 196 D N 0.582 121.023 120.400 0.069 0.000 2.183 196 D HA -0.027 4.613 4.640 0.001 0.000 0.203 196 D C 1.587 177.926 176.300 0.064 0.000 0.969 196 D CA 1.064 55.107 54.000 0.072 0.000 0.842 196 D CB -0.239 40.596 40.800 0.058 0.000 0.957 196 D HN 0.597 nan 8.370 nan 0.000 0.484 197 E N 1.056 121.293 120.200 0.061 0.000 2.107 197 E HA -0.083 4.268 4.350 0.001 0.000 0.191 197 E C 1.921 178.600 176.600 0.132 0.000 0.982 197 E CA 0.635 57.086 56.400 0.084 0.000 0.809 197 E CB -0.155 29.574 29.700 0.049 0.000 0.756 197 E HN 0.409 nan 8.360 nan 0.000 0.459 198 E N 0.071 120.327 120.200 0.094 0.000 2.107 198 E HA -0.054 4.296 4.350 0.001 0.000 0.191 198 E C 1.990 178.743 176.600 0.255 0.000 0.982 198 E CA 0.520 57.006 56.400 0.143 0.000 0.809 198 E CB -0.036 29.705 29.700 0.069 0.000 0.756 198 E HN 0.202 nan 8.360 nan 0.000 0.459 199 L N 0.978 122.304 121.223 0.172 0.000 2.056 199 L HA -0.154 4.187 4.340 0.001 0.000 0.207 199 L C 2.599 179.556 176.870 0.146 0.000 1.078 199 L CA 1.126 56.067 54.840 0.168 0.000 0.749 199 L CB -0.291 41.820 42.059 0.087 0.000 0.901 199 L HN 0.026 nan 8.230 nan 0.000 0.433 200 K N 0.128 120.604 120.400 0.126 0.000 2.057 200 K HA -0.217 4.103 4.320 0.001 0.000 0.206 200 K C 2.176 178.859 176.600 0.138 0.000 1.050 200 K CA 1.300 57.640 56.287 0.089 0.000 0.935 200 K CB -0.234 32.305 32.500 0.066 0.000 0.715 200 K HN 0.041 nan 8.250 nan 0.000 0.439 201 F N 1.716 121.720 119.950 0.090 0.000 2.046 201 F HA -0.237 4.291 4.527 0.001 0.000 0.297 201 F C 2.085 178.021 175.800 0.227 0.000 1.123 201 F CA 1.908 60.008 58.000 0.167 0.000 1.199 201 F CB -0.353 38.726 39.000 0.130 0.000 0.972 201 F HN 0.041 nan 8.300 nan 0.000 0.474 202 I N -0.158 120.638 120.570 0.375 0.000 2.248 202 I HA -0.346 3.824 4.170 0.001 0.000 0.248 202 I C 2.329 178.492 176.117 0.076 0.000 1.107 202 I CA 1.601 63.016 61.300 0.190 0.000 1.373 202 I CB -0.433 37.616 38.000 0.083 0.000 1.055 202 I HN 0.287 nan 8.210 nan 0.000 0.418 203 A N -0.061 122.786 122.820 0.045 0.000 1.873 203 A HA -0.225 4.096 4.320 0.001 0.000 0.215 203 A C 1.923 179.457 177.584 -0.083 0.000 1.186 203 A CA 1.817 53.841 52.037 -0.022 0.000 0.616 203 A CB -0.713 18.266 19.000 -0.036 0.000 0.823 203 A HN 0.447 nan 8.150 nan 0.000 0.442 204 D N -0.542 119.768 120.400 -0.150 0.000 2.354 204 D HA -0.108 4.532 4.640 0.001 0.000 0.216 204 D C 0.563 176.545 176.300 -0.530 0.000 0.970 204 D CA 0.895 54.699 54.000 -0.327 0.000 0.905 204 D CB -0.256 40.291 40.800 -0.421 0.000 0.903 204 D HN 0.606 nan 8.370 nan 0.000 0.508 205 H N -1.203 117.739 119.070 -0.214 0.000 2.486 205 H HA 0.291 4.848 4.556 0.001 0.000 0.284 205 H C 1.364 176.631 175.328 -0.101 0.000 1.103 205 H CA 0.444 56.379 56.048 -0.188 0.000 1.089 205 H CB 0.834 30.442 29.762 -0.257 0.000 1.603 205 H HN 0.109 nan 8.280 nan 0.000 0.557 206 G N 0.939 109.723 108.800 -0.027 0.000 2.162 206 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 206 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 206 G C 0.886 175.800 174.900 0.024 0.000 0.976 206 G CA 0.231 45.328 45.100 -0.005 0.000 0.655 206 G HN 0.674 nan 8.290 nan 0.000 0.533 207 G N -0.942 107.877 108.800 0.031 0.000 2.653 207 G HA2 0.596 4.556 3.960 0.001 0.000 0.265 207 G HA3 0.596 4.556 3.960 0.001 0.000 0.265 207 G C -0.486 174.466 174.900 0.087 0.000 1.237 207 G CA -0.059 45.065 45.100 0.041 0.000 0.946 207 G HN 0.934 nan 8.290 nan 0.000 0.522 208 F N -1.085 118.804 119.950 -0.103 0.000 2.588 208 F HA 0.610 5.138 4.527 0.001 0.000 0.310 208 F C -0.906 174.829 175.800 -0.109 0.000 1.082 208 F CA -0.867 57.039 58.000 -0.157 0.000 0.929 208 F CB 2.445 41.293 39.000 -0.253 0.000 1.254 208 F HN 0.346 nan 8.300 nan 0.000 0.455 209 V N 4.099 123.514 119.914 -0.831 0.000 2.462 209 V HA 0.529 4.649 4.120 0.001 0.000 0.288 209 V C -0.018 175.734 176.094 -0.570 0.000 1.020 209 V CA -0.664 61.394 62.300 -0.404 0.000 0.857 209 V CB 1.333 33.078 31.823 -0.130 0.000 1.013 209 V HN 1.021 nan 8.190 nan 0.000 0.431 210 G N 3.573 112.272 108.800 -0.169 0.000 2.325 210 G HA2 0.545 4.506 3.960 0.001 0.000 0.298 210 G HA3 0.545 4.506 3.960 0.001 0.000 0.298 210 G C -0.437 174.561 174.900 0.163 0.000 1.134 210 G CA -0.336 44.800 45.100 0.060 0.000 0.876 210 G HN 0.534 nan 8.290 nan 0.000 0.452 211 V N 1.730 121.727 119.914 0.137 0.000 2.607 211 V HA 0.505 4.626 4.120 0.001 0.000 0.289 211 V C 0.937 177.242 176.094 0.352 0.000 1.053 211 V CA -0.439 61.976 62.300 0.192 0.000 0.996 211 V CB 1.293 33.193 31.823 0.128 0.000 0.995 211 V HN 0.808 nan 8.190 nan 0.000 0.476 215 A N 5.686 128.026 122.820 -0.800 0.000 1.916 215 A HA -0.225 4.096 4.320 0.001 0.000 0.224 215 A C -0.906 176.371 177.584 -0.513 0.000 1.366 215 A CA 2.791 54.464 52.037 -0.607 0.000 0.692 215 A CB -1.960 16.672 19.000 -0.614 0.000 0.841 215 A HN 0.636 nan 8.150 nan 0.000 0.480 216 P HA -0.146 nan 4.420 nan 0.000 0.218 216 P C 0.735 177.983 177.300 -0.086 0.000 1.146 216 P CA 1.294 64.172 63.100 -0.369 0.000 0.820 216 P CB -0.151 31.290 31.700 -0.431 0.000 0.778 217 F N -2.301 117.552 119.950 -0.161 0.000 2.749 217 F HA 0.208 4.735 4.527 0.001 0.000 0.300 217 F C 1.196 176.926 175.800 -0.116 0.000 1.103 217 F CA -0.867 57.026 58.000 -0.177 0.000 1.342 217 F CB -1.205 37.668 39.000 -0.212 0.000 1.098 217 F HN -0.178 nan 8.300 nan 0.000 0.586 218 L N 0.799 122.031 121.223 0.015 0.000 2.371 218 L HA 0.176 4.517 4.340 0.001 0.000 0.272 218 L C 1.933 178.791 176.870 -0.019 0.000 1.124 218 L CA -0.227 54.602 54.840 -0.019 0.000 0.816 218 L CB 1.144 43.159 42.059 -0.074 0.000 1.129 218 L HN -0.033 nan 8.230 nan 0.000 0.448 219 K N 2.014 122.399 120.400 -0.026 0.000 2.044 219 K HA -0.172 4.149 4.320 0.001 0.000 0.210 219 K C 1.320 177.905 176.600 -0.024 0.000 1.049 219 K CA 1.546 57.817 56.287 -0.027 0.000 0.927 219 K CB 0.199 32.673 32.500 -0.044 0.000 0.713 219 K HN 0.446 nan 8.250 nan 0.000 0.443 220 K N 0.212 120.593 120.400 -0.031 0.000 2.487 220 K HA 0.047 4.368 4.320 0.001 0.000 0.192 220 K C 1.167 177.738 176.600 -0.048 0.000 1.027 220 K CA 0.711 56.978 56.287 -0.033 0.000 1.054 220 K CB 0.214 32.696 32.500 -0.031 0.000 0.824 220 K HN 0.488 nan 8.250 nan 0.000 0.510 221 G N 2.553 111.315 108.800 -0.063 0.000 2.582 221 G HA2 -0.348 3.613 3.960 0.001 0.000 0.288 221 G HA3 -0.348 3.613 3.960 0.001 0.000 0.288 221 G C 0.810 175.636 174.900 -0.123 0.000 1.247 221 G CA 0.374 45.417 45.100 -0.094 0.000 0.972 221 G HN 0.413 nan 8.290 nan 0.000 0.557 222 I N -1.700 118.797 120.570 -0.121 0.000 3.454 222 I HA 0.231 4.402 4.170 0.001 0.000 0.297 222 I C 0.712 176.778 176.117 -0.086 0.000 1.298 222 I CA 1.827 63.053 61.300 -0.124 0.000 1.297 222 I CB -0.242 37.691 38.000 -0.111 0.000 1.017 222 I HN 0.178 nan 8.210 nan 0.000 0.528 223 D N 0.504 120.861 120.400 -0.071 0.000 2.433 223 D HA 0.171 4.812 4.640 0.001 0.000 0.211 223 D C 0.779 177.052 176.300 -0.046 0.000 1.114 223 D CA 0.158 54.128 54.000 -0.050 0.000 0.837 223 D CB 0.606 41.384 40.800 -0.036 0.000 0.984 223 D HN 0.256 nan 8.370 nan 0.000 0.505 224 S N 0.250 115.913 115.700 -0.061 0.000 2.580 224 S HA 0.371 4.841 4.470 0.001 0.000 0.266 224 S C 0.741 175.316 174.600 -0.041 0.000 1.354 224 S CA -0.027 58.142 58.200 -0.051 0.000 1.008 224 S CB 0.890 64.045 63.200 -0.075 0.000 0.898 224 S HN 0.366 nan 8.310 nan 0.000 0.555 225 T N -2.179 112.365 114.554 -0.018 0.000 2.865 225 T HA 0.481 4.831 4.350 0.001 0.000 0.294 225 T C 0.905 175.621 174.700 0.027 0.000 1.119 225 T CA -0.848 61.250 62.100 -0.003 0.000 1.007 225 T CB 0.630 69.501 68.868 0.004 0.000 1.225 225 T HN 0.406 nan 8.240 nan 0.000 0.515 226 I N 0.410 121.004 120.570 0.041 0.000 2.502 226 I HA -0.183 3.987 4.170 0.001 0.000 0.258 226 I C 1.289 177.473 176.117 0.112 0.000 1.172 226 I CA 1.801 63.159 61.300 0.096 0.000 1.430 226 I CB -0.182 37.864 38.000 0.076 0.000 1.086 226 I HN 0.707 nan 8.210 nan 0.000 0.440 227 D N 0.677 121.117 120.400 0.066 0.000 2.123 227 D HA -0.179 4.462 4.640 0.001 0.000 0.200 227 D C 1.757 178.097 176.300 0.065 0.000 0.976 227 D CA 1.172 55.203 54.000 0.053 0.000 0.831 227 D CB -0.094 40.725 40.800 0.032 0.000 0.974 227 D HN 0.334 nan 8.370 nan 0.000 0.469 228 D N -0.459 119.980 120.400 0.065 0.000 2.265 228 D HA -0.181 4.459 4.640 0.001 0.000 0.208 228 D C 1.566 177.944 176.300 0.129 0.000 0.977 228 D CA 0.662 54.699 54.000 0.063 0.000 0.871 228 D CB -0.005 40.813 40.800 0.029 0.000 0.925 228 D HN 0.291 nan 8.370 nan 0.000 0.485 229 Y N 1.638 121.928 120.300 -0.017 0.000 2.243 229 Y HA 0.079 4.629 4.550 0.001 0.000 0.293 229 Y C 2.277 178.182 175.900 0.008 0.000 1.124 229 Y CA 0.697 58.790 58.100 -0.012 0.000 1.159 229 Y CB -0.578 37.867 38.460 -0.024 0.000 1.008 229 Y HN -0.085 nan 8.280 nan 0.000 0.527 230 A N 0.147 122.975 122.820 0.015 0.000 1.933 230 A HA -0.220 4.100 4.320 0.001 0.000 0.218 230 A C 2.265 179.837 177.584 -0.021 0.000 1.175 230 A CA 1.785 53.777 52.037 -0.074 0.000 0.628 230 A CB -0.868 18.116 19.000 -0.027 0.000 0.814 230 A HN 0.583 nan 8.150 nan 0.000 0.444 231 E N -0.227 119.991 120.200 0.030 0.000 2.085 231 E HA -0.165 4.186 4.350 0.001 0.000 0.194 231 E C 2.148 178.794 176.600 0.076 0.000 0.994 231 E CA 1.067 57.496 56.400 0.049 0.000 0.801 231 E CB -0.226 29.502 29.700 0.047 0.000 0.743 231 E HN 0.575 nan 8.360 nan 0.000 0.453 232 A N 0.980 123.843 122.820 0.072 0.000 1.873 232 A HA -0.140 4.181 4.320 0.001 0.000 0.215 232 A C 2.148 179.783 177.584 0.084 0.000 1.186 232 A CA 1.155 53.244 52.037 0.086 0.000 0.616 232 A CB -0.588 18.482 19.000 0.117 0.000 0.823 232 A HN 0.300 nan 8.150 nan 0.000 0.442 233 I N -0.353 120.209 120.570 -0.013 0.000 2.264 233 I HA -0.292 3.879 4.170 0.001 0.000 0.248 233 I C 2.437 178.540 176.117 -0.023 0.000 1.111 233 I CA 1.764 63.023 61.300 -0.068 0.000 1.382 233 I CB -0.431 37.454 38.000 -0.192 0.000 1.060 233 I HN 0.447 nan 8.210 nan 0.000 0.418 234 E N -0.243 119.960 120.200 0.004 0.000 2.107 234 E HA -0.232 4.119 4.350 0.001 0.000 0.191 234 E C 2.020 178.640 176.600 0.034 0.000 0.982 234 E CA 0.987 57.392 56.400 0.008 0.000 0.809 234 E CB -0.159 29.550 29.700 0.015 0.000 0.756 234 E HN 0.470 nan 8.360 nan 0.000 0.459 235 Y N 1.477 121.756 120.300 -0.034 0.000 2.145 235 Y HA -0.172 4.378 4.550 0.001 0.000 0.286 235 Y C 1.092 176.970 175.900 -0.037 0.000 1.145 235 Y CA 0.830 58.913 58.100 -0.028 0.000 1.148 235 Y CB -0.099 38.351 38.460 -0.018 0.000 0.981 235 Y HN -0.230 nan 8.280 nan 0.000 0.507 239 I N -0.075 120.401 120.570 -0.156 0.000 2.726 239 I HA 0.114 4.284 4.170 0.001 0.000 0.243 239 I C 1.705 177.770 176.117 -0.086 0.000 1.082 239 I CA 0.481 61.707 61.300 -0.122 0.000 1.447 239 I CB -0.193 37.735 38.000 -0.121 0.000 1.250 239 I HN -0.105 nan 8.210 nan 0.000 0.453 240 V N 1.040 120.903 119.914 -0.085 0.000 2.469 240 V HA -0.053 4.067 4.120 0.001 0.000 0.251 240 V C 1.035 177.074 176.094 -0.091 0.000 1.064 240 V CA 1.365 63.614 62.300 -0.086 0.000 1.066 240 V CB -1.369 30.386 31.823 -0.112 0.000 0.667 240 V HN 0.747 nan 8.190 nan 0.000 0.461 241 G N 0.286 109.032 108.800 -0.089 0.000 2.699 241 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 241 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 241 G C 0.273 175.125 174.900 -0.080 0.000 1.301 241 G CA 0.031 45.085 45.100 -0.076 0.000 0.816 241 G HN 0.543 nan 8.290 nan 0.000 0.595 242 E N -0.787 119.377 120.200 -0.061 0.000 2.482 242 E HA 0.026 4.376 4.350 0.001 0.000 0.196 242 E C 0.687 177.260 176.600 -0.045 0.000 1.047 242 E CA 1.147 57.515 56.400 -0.054 0.000 0.869 242 E CB 0.176 29.855 29.700 -0.036 0.000 0.836 242 E HN 0.452 nan 8.360 nan 0.000 0.520 243 D N 0.679 121.054 120.400 -0.042 0.000 2.389 243 D HA 0.112 4.752 4.640 0.001 0.000 0.206 243 D C 0.942 177.244 176.300 0.003 0.000 1.055 243 D CA 0.554 54.547 54.000 -0.012 0.000 0.856 243 D CB 0.875 41.671 40.800 -0.008 0.000 0.957 243 D HN 0.296 nan 8.370 nan 0.000 0.509 244 A N 0.763 123.535 122.820 -0.080 0.000 2.535 244 A HA 0.335 4.656 4.320 0.001 0.000 0.273 244 A C 0.482 177.722 177.584 -0.575 0.000 1.267 244 A CA -0.292 51.651 52.037 -0.156 0.000 0.940 244 A CB 0.219 19.150 19.000 -0.114 0.000 1.101 244 A HN 0.169 nan 8.150 nan 0.000 0.521 245 I N -1.018 119.238 120.570 -0.523 0.000 2.646 245 I HA 0.760 4.931 4.170 0.001 0.000 0.299 245 I C 0.166 175.925 176.117 -0.598 0.000 1.036 245 I CA -0.487 60.414 61.300 -0.665 0.000 1.074 245 I CB 2.107 39.916 38.000 -0.317 0.000 1.258 245 I HN 0.191 nan 8.210 nan 0.000 0.430 246 G N 6.508 114.943 108.800 -0.608 0.000 2.815 246 G HA2 0.493 4.454 3.960 0.001 0.000 0.305 246 G HA3 0.493 4.454 3.960 0.001 0.000 0.305 246 G C -1.636 173.296 174.900 0.055 0.000 1.277 246 G CA -0.544 44.443 45.100 -0.188 0.000 0.795 246 G HN 0.357 nan 8.290 nan 0.000 0.528 247 I N 0.664 121.465 120.570 0.385 0.000 2.603 247 I HA 0.666 4.836 4.170 0.001 0.000 0.300 247 I C 0.449 176.981 176.117 0.691 0.000 1.017 247 I CA -0.669 60.921 61.300 0.482 0.000 1.098 247 I CB 1.444 39.741 38.000 0.496 0.000 1.279 247 I HN 0.790 nan 8.210 nan 0.000 0.437 248 G N 2.903 112.027 108.800 0.540 0.000 4.341 248 G HA2 0.223 4.183 3.960 0.001 0.000 0.251 248 G HA3 0.223 4.183 3.960 0.001 0.000 0.251 248 G C -0.007 175.102 174.900 0.349 0.000 1.036 248 G CA -0.391 45.008 45.100 0.498 0.000 0.708 248 G HN 0.657 nan 8.290 nan 0.000 0.510 249 T N -1.594 113.124 114.554 0.273 0.000 2.867 249 T HA 0.153 4.504 4.350 0.001 0.000 0.297 249 T C -0.000 174.666 174.700 -0.057 0.000 0.989 249 T CA -0.158 61.917 62.100 -0.041 0.000 1.159 249 T CB 1.731 70.338 68.868 -0.436 0.000 0.928 249 T HN 0.057 nan 8.240 nan 0.000 0.538 250 D N 2.981 123.350 120.400 -0.051 0.000 2.801 250 D HA 0.177 4.817 4.640 0.001 0.000 0.232 250 D C -0.646 175.715 176.300 0.101 0.000 1.128 250 D CA -0.748 53.280 54.000 0.046 0.000 1.003 250 D CB -0.923 39.914 40.800 0.063 0.000 1.110 250 D HN 0.453 nan 8.370 nan 0.000 0.477 251 F N 0.590 120.639 119.950 0.165 0.000 2.543 251 F HA 0.092 4.619 4.527 0.001 0.000 0.375 251 F C 1.896 177.808 175.800 0.187 0.000 1.075 251 F CA -0.018 58.077 58.000 0.158 0.000 1.225 251 F CB 0.868 39.947 39.000 0.132 0.000 1.099 251 F HN 0.048 nan 8.300 nan 0.000 0.561 252 T N -0.036 114.801 114.554 0.471 0.000 3.252 252 T HA 0.126 4.476 4.350 0.001 0.000 0.286 252 T C 0.288 175.099 174.700 0.186 0.000 1.013 252 T CA -0.569 61.750 62.100 0.366 0.000 0.914 252 T CB -0.377 68.854 68.868 0.605 0.000 1.131 252 T HN 0.554 nan 8.240 nan 0.000 0.529 253 Q N 0.990 120.870 119.800 0.133 0.000 2.436 253 Q HA 0.288 4.629 4.340 0.001 0.000 0.326 253 Q C 1.476 177.381 176.000 -0.159 0.000 1.079 253 Q CA 1.851 57.646 55.803 -0.013 0.000 1.049 253 Q CB -0.507 28.159 28.738 -0.120 0.000 1.047 253 Q HN 0.783 nan 8.270 nan 0.000 0.386 254 G N 2.825 111.560 108.800 -0.109 0.000 2.258 254 G HA2 -0.225 3.735 3.960 0.001 0.000 0.233 254 G HA3 -0.225 3.735 3.960 0.001 0.000 0.233 254 G C -0.155 174.643 174.900 -0.170 0.000 1.006 254 G CA -0.025 44.972 45.100 -0.170 0.000 0.620 254 G HN 0.749 nan 8.290 nan 0.000 0.511 255 H N 1.535 120.506 119.070 -0.164 0.000 2.707 255 H HA 0.514 5.070 4.556 0.001 0.000 0.359 255 H C 1.082 176.407 175.328 -0.005 0.000 1.113 255 H CA 0.999 56.877 56.048 -0.284 0.000 1.422 255 H CB 1.058 30.263 29.762 -0.929 0.000 1.443 255 H HN 0.489 nan 8.280 nan 0.000 0.591 256 G N 0.154 109.080 108.800 0.209 0.000 2.857 256 G HA2 0.003 3.963 3.960 0.001 0.000 0.217 256 G HA3 0.003 3.963 3.960 0.001 0.000 0.217 256 G C 0.853 176.004 174.900 0.418 0.000 1.357 256 G CA -0.141 45.135 45.100 0.293 0.000 1.033 256 G HN 0.709 nan 8.290 nan 0.000 0.571 257 H N -0.322 118.926 119.070 0.297 0.000 2.321 257 H HA -0.078 4.479 4.556 0.001 0.000 0.300 257 H C 2.042 177.543 175.328 0.287 0.000 1.087 257 H CA 2.369 58.611 56.048 0.323 0.000 1.319 257 H CB 0.029 29.918 29.762 0.212 0.000 1.379 257 H HN 0.362 nan 8.280 nan 0.000 0.501 258 D N -0.225 120.268 120.400 0.154 0.000 2.123 258 D HA -0.200 4.441 4.640 0.001 0.000 0.196 258 D C 2.109 178.452 176.300 0.071 0.000 0.992 258 D CA 1.181 55.211 54.000 0.049 0.000 0.833 258 D CB -0.781 40.051 40.800 0.053 0.000 0.954 258 D HN 0.385 nan 8.370 nan 0.000 0.455 259 F N 0.782 120.674 119.950 -0.096 0.000 2.120 259 F HA -0.268 4.259 4.527 0.001 0.000 0.300 259 F C 1.974 177.729 175.800 -0.075 0.000 1.095 259 F CA 1.400 59.271 58.000 -0.215 0.000 1.249 259 F CB -0.370 38.285 39.000 -0.576 0.000 0.995 259 F HN -0.156 nan 8.300 nan 0.000 0.480 260 F N 0.680 120.731 119.950 0.168 0.000 2.259 260 F HA -0.066 4.461 4.527 0.001 0.000 0.298 260 F C 2.396 178.229 175.800 0.054 0.000 1.088 260 F CA 1.052 59.131 58.000 0.132 0.000 1.358 260 F CB -0.845 38.353 39.000 0.329 0.000 1.040 260 F HN -0.051 nan 8.300 nan 0.000 0.505 261 E N -0.897 119.393 120.200 0.150 0.000 2.150 261 E HA -0.242 4.109 4.350 0.001 0.000 0.193 261 E C 1.994 178.743 176.600 0.247 0.000 0.985 261 E CA 0.903 57.391 56.400 0.146 0.000 0.814 261 E CB -0.797 28.874 29.700 -0.048 0.000 0.752 261 E HN 0.576 nan 8.360 nan 0.000 0.466 262 W N 0.970 122.249 121.300 -0.036 0.000 2.363 262 W HA -0.139 4.521 4.660 0.001 0.000 0.296 262 W C 1.689 178.314 176.519 0.176 0.000 1.212 262 W CA 0.862 58.206 57.345 -0.002 0.000 1.260 262 W CB -0.218 29.177 29.460 -0.108 0.000 1.131 262 W HN 0.019 nan 8.180 nan 0.000 0.530 263 L N 0.464 121.708 121.223 0.036 0.000 2.478 263 L HA 0.000 4.341 4.340 0.001 0.000 0.223 263 L C 2.367 179.318 176.870 0.134 0.000 1.140 263 L CA 2.108 56.953 54.840 0.007 0.000 0.842 263 L CB -1.044 41.033 42.059 0.030 0.000 0.953 263 L HN 0.183 nan 8.230 nan 0.000 0.452 264 T N -5.691 108.893 114.554 0.050 0.000 3.054 264 T HA 0.181 4.531 4.350 0.001 0.000 0.255 264 T C 0.351 174.878 174.700 -0.289 0.000 1.035 264 T CA -0.181 61.802 62.100 -0.196 0.000 0.941 264 T CB -0.243 68.393 68.868 -0.387 0.000 1.026 264 T HN 0.125 nan 8.240 nan 0.000 0.533 265 H N 1.396 120.382 119.070 -0.141 0.000 2.469 265 H HA 0.602 5.158 4.556 0.001 0.000 0.342 265 H C -0.668 174.401 175.328 -0.432 0.000 1.115 265 H CA -1.075 54.822 56.048 -0.251 0.000 1.204 265 H CB 1.084 30.708 29.762 -0.231 0.000 1.492 265 H HN 0.111 nan 8.280 nan 0.000 0.499 266 D N 1.984 122.148 120.400 -0.393 0.000 2.472 266 D HA -0.028 4.612 4.640 0.001 0.000 0.237 266 D C 0.147 175.766 176.300 -1.134 0.000 1.141 266 D CA 0.440 54.059 54.000 -0.634 0.000 0.875 266 D CB 0.505 41.056 40.800 -0.416 0.000 1.192 266 D HN 0.465 nan 8.370 nan 0.000 0.450 267 K N 2.295 121.643 120.400 -1.754 0.000 3.363 267 K HA -0.211 4.110 4.320 0.001 0.000 0.313 267 K C 1.031 176.725 176.600 -1.508 0.000 1.259 267 K CA 1.121 56.501 56.287 -1.513 0.000 0.942 267 K CB -2.036 29.992 32.500 -0.786 0.000 1.229 267 K HN 0.951 nan 8.250 nan 0.000 0.440 268 G N -0.221 107.448 108.800 -1.885 0.000 2.176 268 G HA2 -0.384 3.576 3.960 0.001 0.000 0.253 268 G HA3 -0.384 3.576 3.960 0.001 0.000 0.253 268 G C 0.321 175.104 174.900 -0.195 0.000 0.979 268 G CA 1.310 45.830 45.100 -0.967 0.000 0.641 268 G HN 0.782 nan 8.290 nan 0.000 0.530 269 Y N -4.046 116.068 120.300 -0.310 0.000 2.633 269 Y HA 0.714 5.264 4.550 0.001 0.000 0.298 269 Y C 1.610 177.427 175.900 -0.140 0.000 0.951 269 Y CA 0.513 58.496 58.100 -0.194 0.000 1.079 269 Y CB -0.668 37.704 38.460 -0.148 0.000 1.430 269 Y HN 0.746 nan 8.280 nan 0.000 0.590 270 A N 3.782 126.078 122.820 -0.873 0.000 3.559 270 A HA 0.299 4.620 4.320 0.001 0.000 0.145 270 A C 0.831 178.325 177.584 -0.150 0.000 1.506 270 A CA 0.371 52.092 52.037 -0.527 0.000 1.065 270 A CB -0.607 17.987 19.000 -0.677 0.000 1.485 270 A HN 0.466 nan 8.150 nan 0.000 0.698 271 R N 0.553 120.945 120.500 -0.180 0.000 2.490 271 R HA 0.291 4.631 4.340 0.001 0.000 0.280 271 R C -0.044 176.125 176.300 -0.218 0.000 1.077 271 R CA -0.388 55.638 56.100 -0.123 0.000 1.065 271 R CB 0.401 30.622 30.300 -0.133 0.000 1.003 271 R HN 0.611 nan 8.270 nan 0.000 0.470 272 R N 3.853 124.177 120.500 -0.292 0.000 2.421 272 R HA 0.027 4.368 4.340 0.001 0.000 0.305 272 R C 0.429 176.490 176.300 -0.398 0.000 1.039 272 R CA -0.048 55.696 56.100 -0.594 0.000 1.003 272 R CB 0.428 30.419 30.300 -0.514 0.000 0.959 272 R HN 0.852 nan 8.270 nan 0.000 0.427 273 L N 2.917 123.872 121.223 -0.446 0.000 2.375 273 L HA 0.128 4.469 4.340 0.001 0.000 0.215 273 L C 1.084 177.671 176.870 -0.472 0.000 1.108 273 L CA 0.482 55.068 54.840 -0.422 0.000 0.830 273 L CB 0.118 41.879 42.059 -0.496 0.000 0.959 273 L HN 0.799 nan 8.230 nan 0.000 0.457 274 T N -1.798 112.481 114.554 -0.458 0.000 2.654 274 T HA 0.195 4.545 4.350 0.001 0.000 0.303 274 T C -1.938 172.562 174.700 -0.332 0.000 1.656 274 T CA -0.678 61.223 62.100 -0.332 0.000 0.971 274 T CB 1.312 69.996 68.868 -0.307 0.000 1.811 274 T HN -0.028 nan 8.240 nan 0.000 0.483 275 N N 1.150 119.732 118.700 -0.198 0.000 2.549 275 N HA 0.317 5.057 4.740 0.001 0.000 0.290 275 N C -0.105 175.419 175.510 0.022 0.000 1.122 275 N CA -0.425 52.533 53.050 -0.154 0.000 0.885 275 N CB 0.836 39.288 38.487 -0.059 0.000 1.455 275 N HN 0.419 nan 8.380 nan 0.000 0.521 276 F N 2.093 122.104 119.950 0.100 0.000 2.234 276 F HA 0.184 4.712 4.527 0.001 0.000 0.299 276 F C 2.089 177.866 175.800 -0.037 0.000 1.087 276 F CA 1.176 59.215 58.000 0.065 0.000 1.340 276 F CB -0.724 38.314 39.000 0.063 0.000 1.031 276 F HN 0.706 nan 8.300 nan 0.000 0.500 277 G N -0.264 108.622 108.800 0.144 0.000 2.508 277 G HA2 -0.274 3.686 3.960 0.001 0.000 0.220 277 G HA3 -0.274 3.686 3.960 0.001 0.000 0.220 277 G C -0.525 174.372 174.900 -0.005 0.000 1.287 277 G CA -0.458 44.674 45.100 0.053 0.000 0.916 277 G HN 0.281 nan 8.290 nan 0.000 0.574 278 K N 0.304 120.679 120.400 -0.043 0.000 2.378 278 K HA 0.462 4.782 4.320 0.001 0.000 0.288 278 K C 0.313 176.807 176.600 -0.176 0.000 1.057 278 K CA -0.349 55.892 56.287 -0.076 0.000 0.971 278 K CB 0.364 32.830 32.500 -0.056 0.000 0.975 278 K HN 0.932 nan 8.250 nan 0.000 0.475 279 I N 6.485 126.921 120.570 -0.224 0.000 2.329 279 I HA 0.185 4.355 4.170 0.001 0.000 0.295 279 I C -1.377 174.608 176.117 -0.220 0.000 1.109 279 I CA -0.097 60.991 61.300 -0.354 0.000 1.297 279 I CB 0.143 37.855 38.000 -0.478 0.000 1.433 279 I HN 0.330 nan 8.210 nan 0.000 0.509 280 V N 8.007 127.768 119.914 -0.256 0.000 2.525 280 V HA 0.446 4.566 4.120 0.001 0.000 0.299 280 V C -0.178 175.800 176.094 -0.193 0.000 1.034 280 V CA -0.978 61.225 62.300 -0.162 0.000 0.863 280 V CB 1.624 33.372 31.823 -0.125 0.000 0.999 280 V HN 0.623 nan 8.190 nan 0.000 0.423 281 N N 5.687 124.313 118.700 -0.124 0.000 2.525 281 N HA 0.302 5.043 4.740 0.001 0.000 0.271 281 N C -2.468 172.967 175.510 -0.126 0.000 1.194 281 N CA -1.300 51.667 53.050 -0.138 0.000 0.964 281 N CB 0.792 39.252 38.487 -0.043 0.000 1.126 281 N HN 0.382 nan 8.380 nan 0.000 0.452 282 P HA -0.066 nan 4.420 nan 0.000 0.264 282 P C 0.123 177.385 177.300 -0.063 0.000 1.183 282 P CA -0.410 62.622 63.100 -0.114 0.000 0.763 282 P CB 0.518 32.135 31.700 -0.137 0.000 0.807 283 L N 3.533 124.732 121.223 -0.040 0.000 2.559 283 L HA 0.230 4.570 4.340 0.001 0.000 0.274 283 L C 1.408 178.275 176.870 -0.004 0.000 1.205 283 L CA 2.022 56.851 54.840 -0.018 0.000 0.907 283 L CB -1.053 40.997 42.059 -0.015 0.000 1.153 283 L HN 0.854 nan 8.230 nan 0.000 0.490 284 G N 4.304 113.105 108.800 0.003 0.000 2.144 284 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 284 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 284 G C 0.125 175.035 174.900 0.018 0.000 0.988 284 G CA 0.088 45.195 45.100 0.012 0.000 0.659 284 G HN 1.077 nan 8.290 nan 0.000 0.522 285 I N -0.924 119.656 120.570 0.016 0.000 2.696 285 I HA 0.331 4.501 4.170 0.001 0.000 0.311 285 I C 1.035 177.201 176.117 0.083 0.000 1.500 285 I CA -0.481 60.836 61.300 0.029 0.000 0.753 285 I CB -0.366 37.633 38.000 -0.000 0.000 2.017 285 I HN 0.062 nan 8.210 nan 0.000 0.702 286 R N 0.155 120.703 120.500 0.079 0.000 2.299 286 R HA 0.239 4.580 4.340 0.001 0.000 0.197 286 R C 0.217 176.623 176.300 0.177 0.000 0.971 286 R CA 1.122 57.292 56.100 0.117 0.000 1.030 286 R CB 0.094 30.421 30.300 0.045 0.000 0.932 286 R HN 0.560 nan 8.270 nan 0.000 0.477 287 T N -4.141 110.468 114.554 0.092 0.000 2.916 287 T HA 0.117 4.467 4.350 0.001 0.000 0.305 287 T C 0.719 175.180 174.700 -0.399 0.000 1.119 287 T CA -0.839 61.169 62.100 -0.153 0.000 1.008 287 T CB 2.052 70.854 68.868 -0.110 0.000 1.129 287 T HN -0.167 nan 8.240 nan 0.000 0.480 288 V N 2.140 121.497 119.914 -0.929 0.000 2.660 288 V HA 0.060 4.180 4.120 0.001 0.000 0.257 288 V C 2.083 178.145 176.094 -0.053 0.000 1.088 288 V CA 2.652 64.537 62.300 -0.692 0.000 1.106 288 V CB -1.126 30.367 31.823 -0.549 0.000 0.686 288 V HN 1.117 nan 8.190 nan 0.000 0.481 289 G N -0.806 107.944 108.800 -0.084 0.000 2.679 289 G HA2 -0.086 3.874 3.960 0.001 0.000 0.212 289 G HA3 -0.086 3.874 3.960 0.001 0.000 0.212 289 G C 1.144 176.078 174.900 0.056 0.000 1.137 289 G CA 0.510 45.622 45.100 0.020 0.000 0.787 289 G HN 0.659 nan 8.290 nan 0.000 0.534 290 E N -0.486 119.736 120.200 0.036 0.000 2.465 290 E HA 0.202 4.552 4.350 0.001 0.000 0.195 290 E C 0.987 177.618 176.600 0.051 0.000 1.028 290 E CA -0.678 55.741 56.400 0.033 0.000 0.899 290 E CB 0.065 29.774 29.700 0.014 0.000 1.032 290 E HN 0.311 nan 8.360 nan 0.000 0.468 291 F N 2.377 122.374 119.950 0.078 0.000 2.115 291 F HA -0.175 4.352 4.527 0.001 0.000 0.300 291 F C -0.584 175.120 175.800 -0.161 0.000 1.092 291 F CA 1.187 59.251 58.000 0.107 0.000 1.245 291 F CB -0.872 38.273 39.000 0.242 0.000 0.995 291 F HN 0.164 nan 8.300 nan 0.000 0.481 292 P HA -0.151 nan 4.420 nan 0.000 0.223 292 P C 0.740 177.905 177.300 -0.226 0.000 1.144 292 P CA 1.318 63.970 63.100 -0.746 0.000 0.783 292 P CB -0.153 31.227 31.700 -0.534 0.000 0.771 293 N N -0.336 118.316 118.700 -0.079 0.000 2.331 293 N HA -0.081 4.660 4.740 0.001 0.000 0.180 293 N C 1.660 177.183 175.510 0.022 0.000 1.019 293 N CA 0.431 53.471 53.050 -0.015 0.000 0.881 293 N CB -0.983 37.506 38.487 0.004 0.000 0.972 293 N HN 0.132 nan 8.380 nan 0.000 0.435 294 L N 0.911 122.169 121.223 0.058 0.000 2.056 294 L HA -0.016 4.325 4.340 0.001 0.000 0.207 294 L C 1.875 178.800 176.870 0.092 0.000 1.078 294 L CA 1.696 56.596 54.840 0.100 0.000 0.749 294 L CB -1.125 41.048 42.059 0.190 0.000 0.901 294 L HN 0.037 nan 8.230 nan 0.000 0.433 295 T N -0.599 114.024 114.554 0.115 0.000 2.737 295 T HA -0.220 4.131 4.350 0.001 0.000 0.265 295 T C 1.694 176.437 174.700 0.072 0.000 1.038 295 T CA 1.559 63.737 62.100 0.130 0.000 1.144 295 T CB -0.157 68.841 68.868 0.218 0.000 0.866 295 T HN 0.510 nan 8.240 nan 0.000 0.434 296 E N 0.457 120.681 120.200 0.041 0.000 2.049 296 E HA -0.206 4.145 4.350 0.001 0.000 0.198 296 E C 2.116 178.733 176.600 0.029 0.000 1.007 296 E CA 1.777 58.195 56.400 0.030 0.000 0.809 296 E CB -0.213 29.495 29.700 0.014 0.000 0.749 296 E HN 0.391 nan 8.360 nan 0.000 0.450 297 T N 1.837 116.408 114.554 0.028 0.000 2.580 297 T HA -0.207 4.144 4.350 0.001 0.000 0.265 297 T C 1.974 176.684 174.700 0.017 0.000 1.063 297 T CA 1.830 63.944 62.100 0.023 0.000 1.170 297 T CB -0.517 68.366 68.868 0.026 0.000 0.863 297 T HN 0.176 nan 8.240 nan 0.000 0.418 298 L N 0.189 121.420 121.223 0.014 0.000 2.051 298 L HA -0.168 4.172 4.340 0.001 0.000 0.214 298 L C 2.548 179.425 176.870 0.013 0.000 1.076 298 L CA 1.024 55.867 54.840 0.005 0.000 0.758 298 L CB -0.683 41.379 42.059 0.006 0.000 0.890 298 L HN 0.190 nan 8.230 nan 0.000 0.433 299 L N 0.143 121.381 121.223 0.024 0.000 2.056 299 L HA -0.213 4.128 4.340 0.001 0.000 0.207 299 L C 2.608 179.489 176.870 0.018 0.000 1.078 299 L CA 1.771 56.625 54.840 0.024 0.000 0.749 299 L CB -0.597 41.482 42.059 0.033 0.000 0.901 299 L HN 0.171 nan 8.230 nan 0.000 0.433 300 K N -0.782 119.629 120.400 0.018 0.000 2.147 300 K HA -0.146 4.174 4.320 0.001 0.000 0.205 300 K C 2.031 178.638 176.600 0.011 0.000 1.049 300 K CA 1.101 57.397 56.287 0.015 0.000 0.936 300 K CB -0.025 32.484 32.500 0.015 0.000 0.722 300 K HN 0.274 nan 8.250 nan 0.000 0.446 301 R N 0.038 120.543 120.500 0.010 0.000 2.307 301 R HA 0.065 4.406 4.340 0.001 0.000 0.199 301 R C 0.523 176.826 176.300 0.005 0.000 1.000 301 R CA 0.554 56.658 56.100 0.007 0.000 1.023 301 R CB 0.362 30.665 30.300 0.004 0.000 0.908 301 R HN 0.419 nan 8.270 nan 0.000 0.473 305 E N 1.034 121.243 120.200 0.016 0.000 2.086 305 E HA -0.276 4.074 4.350 0.001 0.000 0.205 305 E C 1.644 178.256 176.600 0.021 0.000 1.027 305 E CA 2.343 58.756 56.400 0.021 0.000 0.830 305 E CB 0.209 29.921 29.700 0.020 0.000 0.751 305 E HN 0.524 nan 8.360 nan 0.000 0.456 306 R N -0.094 120.415 120.500 0.015 0.000 2.096 306 R HA -0.101 4.240 4.340 0.001 0.000 0.235 306 R C 2.266 178.574 176.300 0.014 0.000 1.127 306 R CA 1.638 57.746 56.100 0.013 0.000 0.968 306 R CB -0.626 29.679 30.300 0.008 0.000 0.861 306 R HN 0.047 nan 8.270 nan 0.000 0.440 307 V N 1.389 121.309 119.914 0.010 0.000 2.323 307 V HA -0.172 3.948 4.120 0.001 0.000 0.244 307 V C 2.581 178.685 176.094 0.016 0.000 1.041 307 V CA 1.449 63.754 62.300 0.007 0.000 1.025 307 V CB -0.231 31.590 31.823 -0.003 0.000 0.656 307 V HN 0.166 nan 8.190 nan 0.000 0.451 308 V N 0.114 120.041 119.914 0.023 0.000 2.324 308 V HA -0.335 3.786 4.120 0.001 0.000 0.250 308 V C 2.608 178.734 176.094 0.053 0.000 1.060 308 V CA 2.279 64.602 62.300 0.039 0.000 1.042 308 V CB -0.871 30.980 31.823 0.046 0.000 0.650 308 V HN 0.470 nan 8.190 nan 0.000 0.450 309 R N -0.355 120.172 120.500 0.045 0.000 2.096 309 R HA -0.147 4.194 4.340 0.001 0.000 0.235 309 R C 2.434 178.765 176.300 0.052 0.000 1.127 309 R CA 1.392 57.519 56.100 0.046 0.000 0.968 309 R CB -0.238 30.081 30.300 0.032 0.000 0.861 309 R HN 0.529 nan 8.270 nan 0.000 0.440 310 K N 0.087 120.513 120.400 0.043 0.000 2.025 310 K HA -0.027 4.293 4.320 0.001 0.000 0.207 310 K C 1.088 177.726 176.600 0.064 0.000 1.049 310 K CA 0.832 57.147 56.287 0.047 0.000 0.933 310 K CB -0.076 32.439 32.500 0.026 0.000 0.714 310 K HN -0.068 nan 8.250 nan 0.000 0.438 314 E N 1.019 121.281 120.200 0.104 0.000 2.086 314 E HA -0.186 4.165 4.350 0.001 0.000 0.200 314 E C 2.180 178.823 176.600 0.073 0.000 1.012 314 E CA 1.484 57.927 56.400 0.071 0.000 0.812 314 E CB -0.033 29.696 29.700 0.048 0.000 0.743 314 E HN 0.317 nan 8.360 nan 0.000 0.453 315 N N -0.207 118.551 118.700 0.096 0.000 2.166 315 N HA -0.172 4.568 4.740 0.001 0.000 0.186 315 N C 1.406 176.874 175.510 -0.071 0.000 1.019 315 N CA 0.973 54.082 53.050 0.098 0.000 0.856 315 N CB -0.412 38.234 38.487 0.266 0.000 0.993 315 N HN 0.310 nan 8.380 nan 0.000 0.426 316 W N 1.196 122.428 121.300 -0.113 0.000 2.353 316 W HA -0.149 4.512 4.660 0.001 0.000 0.319 316 W C 2.316 178.628 176.519 -0.345 0.000 1.207 316 W CA 0.576 57.689 57.345 -0.388 0.000 1.291 316 W CB -0.551 28.808 29.460 -0.168 0.000 1.159 316 W HN -0.199 nan 8.180 nan 0.000 0.478 317 V N 0.630 120.597 119.914 0.088 0.000 2.370 317 V HA -0.377 3.743 4.120 0.001 0.000 0.252 317 V C 2.303 178.355 176.094 -0.069 0.000 1.068 317 V CA 2.147 64.438 62.300 -0.015 0.000 1.061 317 V CB -0.901 30.931 31.823 0.015 0.000 0.656 317 V HN 0.228 nan 8.190 nan 0.000 0.455 318 R N -0.562 119.901 120.500 -0.061 0.000 2.075 318 R HA -0.110 4.230 4.340 0.001 0.000 0.232 318 R C 2.334 178.559 176.300 -0.124 0.000 1.126 318 R CA 1.694 57.752 56.100 -0.071 0.000 0.963 318 R CB -0.348 29.928 30.300 -0.040 0.000 0.858 318 R HN 0.423 nan 8.270 nan 0.000 0.435 319 V N 0.827 120.618 119.914 -0.206 0.000 2.548 319 V HA -0.106 4.014 4.120 0.001 0.000 0.249 319 V C 2.004 177.922 176.094 -0.294 0.000 1.055 319 V CA 1.257 63.413 62.300 -0.241 0.000 1.065 319 V CB -0.059 31.531 31.823 -0.389 0.000 0.681 319 V HN 0.321 nan 8.190 nan 0.000 0.462 320 L N -0.207 120.786 121.223 -0.382 0.000 2.156 320 L HA -0.067 4.273 4.340 0.001 0.000 0.208 320 L C 2.660 179.200 176.870 -0.550 0.000 1.095 320 L CA 1.681 56.068 54.840 -0.755 0.000 0.770 320 L CB -0.453 41.032 42.059 -0.957 0.000 0.914 320 L HN 0.302 nan 8.230 nan 0.000 0.439 321 R N 0.406 120.767 120.500 -0.233 0.000 2.081 321 R HA -0.216 4.125 4.340 0.001 0.000 0.235 321 R C 2.007 178.293 176.300 -0.023 0.000 1.131 321 R CA 1.930 58.001 56.100 -0.049 0.000 0.960 321 R CB -0.328 29.958 30.300 -0.024 0.000 0.856 321 R HN 0.277 nan 8.270 nan 0.000 0.436 322 D N -0.628 119.729 120.400 -0.072 0.000 2.084 322 D HA -0.110 4.531 4.640 0.001 0.000 0.196 322 D C 1.824 178.112 176.300 -0.019 0.000 0.985 322 D CA 1.621 55.599 54.000 -0.036 0.000 0.826 322 D CB -0.138 40.632 40.800 -0.049 0.000 0.978 322 D HN 0.117 nan 8.370 nan 0.000 0.456 323 V N -0.026 119.835 119.914 -0.088 0.000 2.392 323 V HA -0.182 3.938 4.120 0.001 0.000 0.249 323 V C 2.046 178.216 176.094 0.126 0.000 1.059 323 V CA 1.367 63.641 62.300 -0.044 0.000 1.051 323 V CB -0.569 31.156 31.823 -0.163 0.000 0.658 323 V HN 0.364 nan 8.190 nan 0.000 0.455 324 W N -0.268 121.037 121.300 0.008 0.000 3.003 324 W HA 0.408 5.069 4.660 0.001 0.000 0.257 324 W C 1.945 178.465 176.519 0.002 0.000 1.308 324 W CA 0.639 57.987 57.345 0.005 0.000 1.529 324 W CB -0.959 28.500 29.460 -0.002 0.000 1.115 324 W HN 0.468 nan 8.180 nan 0.000 0.659 325 G N 0.531 109.455 108.800 0.207 0.000 2.184 325 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 325 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 325 G C 0.206 175.176 174.900 0.116 0.000 0.975 325 G CA 0.691 45.865 45.100 0.123 0.000 0.642 325 G HN 0.358 nan 8.290 nan 0.000 0.536 326 E N 0.000 120.303 120.200 0.172 0.000 2.725 326 E HA 0.000 4.350 4.350 0.001 0.000 0.291 326 E CA 0.000 56.486 56.400 0.143 0.000 0.976 326 E CB 0.000 29.773 29.700 0.122 0.000 0.812 326 E HN 0.000 nan 8.360 nan 0.000 0.440