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 2d61_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITTAPA DPILGLADLL RADERPGKID LGMGVYNDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRVN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.250 176.300 -0.083 0.000 1.140 5 M CA 0.000 55.130 55.300 -0.283 0.000 0.988 5 M CB 0.000 32.266 32.600 -0.556 0.000 1.302 6 F N 1.510 121.458 119.950 -0.003 0.000 2.664 6 F HA 0.331 4.870 4.527 0.020 0.000 0.303 6 F C 1.680 177.478 175.800 -0.003 0.000 1.092 6 F CA 0.017 58.016 58.000 -0.003 0.000 1.305 6 F CB -0.686 38.313 39.000 -0.003 0.000 1.054 6 F HN 0.129 nan 8.300 nan 0.000 0.565 7 E N 1.111 121.388 120.200 0.127 0.000 2.058 7 E HA -0.230 4.132 4.350 0.019 0.000 0.194 7 E C 1.438 178.078 176.600 0.066 0.000 0.997 7 E CA 1.770 58.216 56.400 0.076 0.000 0.801 7 E CB -0.498 29.222 29.700 0.032 0.000 0.746 7 E HN 0.625 nan 8.360 nan 0.000 0.450 8 N N 0.354 119.091 118.700 0.063 0.000 2.270 8 N HA 0.080 4.832 4.740 0.019 0.000 0.198 8 N C -0.104 175.433 175.510 0.045 0.000 1.117 8 N CA -0.243 52.834 53.050 0.045 0.000 0.845 8 N CB 0.153 38.659 38.487 0.032 0.000 0.980 8 N HN 0.051 nan 8.380 nan 0.000 0.486 9 I N 1.521 122.128 120.570 0.063 0.000 2.618 9 I HA -0.071 4.111 4.170 0.019 0.000 0.284 9 I C 0.934 177.061 176.117 0.016 0.000 1.146 9 I CA 0.248 61.571 61.300 0.038 0.000 1.425 9 I CB 0.917 38.934 38.000 0.028 0.000 1.383 9 I HN 0.099 nan 8.210 nan 0.000 0.562 10 T N 4.739 119.295 114.554 0.004 0.000 2.909 10 T HA 0.183 4.545 4.350 0.019 0.000 0.289 10 T C 0.165 174.857 174.700 -0.013 0.000 1.005 10 T CA -0.498 61.600 62.100 -0.002 0.000 1.084 10 T CB 0.565 69.431 68.868 -0.004 0.000 0.975 10 T HN 0.626 nan 8.240 nan 0.000 0.509 11 T N 4.082 118.628 114.554 -0.013 0.000 2.888 11 T HA 0.455 4.817 4.350 0.019 0.000 0.301 11 T C 0.417 175.104 174.700 -0.022 0.000 1.001 11 T CA -0.366 61.723 62.100 -0.019 0.000 1.147 11 T CB 0.351 69.210 68.868 -0.014 0.000 0.931 11 T HN 0.846 nan 8.240 nan 0.000 0.541 12 A N 5.251 128.053 122.820 -0.029 0.000 2.407 12 A HA 0.525 4.856 4.320 0.019 0.000 0.248 12 A C -1.835 175.732 177.584 -0.029 0.000 1.082 12 A CA -1.292 50.726 52.037 -0.031 0.000 0.785 12 A CB -0.483 18.493 19.000 -0.039 0.000 1.020 12 A HN 0.592 nan 8.150 nan 0.000 0.489 13 P HA 0.388 nan 4.420 nan 0.000 0.271 13 P C -0.177 177.104 177.300 -0.031 0.000 1.218 13 P CA 0.039 63.122 63.100 -0.028 0.000 0.780 13 P CB 0.721 32.403 31.700 -0.031 0.000 0.901 14 A N 1.864 124.669 122.820 -0.024 0.000 2.462 14 A HA 0.090 4.422 4.320 0.019 0.000 0.243 14 A C 0.431 177.996 177.584 -0.032 0.000 1.076 14 A CA -0.238 51.785 52.037 -0.023 0.000 0.773 14 A CB -0.117 18.877 19.000 -0.011 0.000 1.010 14 A HN 0.611 nan 8.150 nan 0.000 0.493 15 D N 2.999 123.377 120.400 -0.038 0.000 2.425 15 D HA 0.086 4.737 4.640 0.019 0.000 0.247 15 D C -1.178 175.099 176.300 -0.039 0.000 1.147 15 D CA -1.223 52.744 54.000 -0.055 0.000 0.879 15 D CB 1.081 41.845 40.800 -0.060 0.000 1.179 15 D HN 0.286 nan 8.370 nan 0.000 0.456 16 P HA -0.131 nan 4.420 nan 0.000 0.219 16 P C 1.497 178.792 177.300 -0.008 0.000 1.146 16 P CA 1.041 64.123 63.100 -0.029 0.000 0.808 16 P CB 0.545 32.218 31.700 -0.046 0.000 0.779 17 I N -1.352 119.209 120.570 -0.016 0.000 2.900 17 I HA -0.030 4.152 4.170 0.019 0.000 0.251 17 I C 2.574 178.710 176.117 0.030 0.000 1.102 17 I CA 0.291 61.605 61.300 0.023 0.000 1.457 17 I CB -0.483 37.547 38.000 0.049 0.000 1.285 17 I HN -0.254 nan 8.210 nan 0.000 0.459 18 L N 0.905 122.136 121.223 0.014 0.000 2.191 18 L HA -0.097 4.255 4.340 0.019 0.000 0.212 18 L C 2.526 179.398 176.870 0.005 0.000 1.103 18 L CA 1.361 56.208 54.840 0.011 0.000 0.769 18 L CB -1.071 40.989 42.059 0.001 0.000 0.908 18 L HN 0.365 nan 8.230 nan 0.000 0.438 19 G N 0.182 108.985 108.800 0.004 0.000 2.448 19 G HA2 -0.178 3.794 3.960 0.019 0.000 0.219 19 G HA3 -0.178 3.794 3.960 0.019 0.000 0.219 19 G C 1.635 176.553 174.900 0.029 0.000 1.127 19 G CA 0.262 45.368 45.100 0.010 0.000 0.766 19 G HN 0.251 nan 8.290 nan 0.000 0.552 20 L N 0.469 121.719 121.223 0.045 0.000 2.131 20 L HA -0.060 4.292 4.340 0.019 0.000 0.210 20 L C 3.353 180.216 176.870 -0.012 0.000 1.092 20 L CA 0.830 55.716 54.840 0.077 0.000 0.759 20 L CB -0.356 41.770 42.059 0.111 0.000 0.903 20 L HN 0.310 nan 8.230 nan 0.000 0.435 21 A N 0.022 122.826 122.820 -0.026 0.000 1.933 21 A HA -0.230 4.102 4.320 0.019 0.000 0.218 21 A C 1.891 179.436 177.584 -0.066 0.000 1.175 21 A CA 1.982 53.981 52.037 -0.063 0.000 0.628 21 A CB -0.426 18.550 19.000 -0.039 0.000 0.814 21 A HN 0.351 nan 8.150 nan 0.000 0.444 22 D N -0.290 120.091 120.400 -0.033 0.000 2.144 22 D HA -0.080 4.572 4.640 0.019 0.000 0.200 22 D C 1.725 178.013 176.300 -0.021 0.000 0.978 22 D CA 0.874 54.859 54.000 -0.024 0.000 0.833 22 D CB -0.294 40.501 40.800 -0.008 0.000 0.961 22 D HN 0.290 nan 8.370 nan 0.000 0.470 23 L N 0.453 121.678 121.223 0.003 0.000 2.093 23 L HA -0.063 4.289 4.340 0.019 0.000 0.208 23 L C 2.446 179.282 176.870 -0.057 0.000 1.085 23 L CA 0.905 55.779 54.840 0.057 0.000 0.755 23 L CB -0.754 41.443 42.059 0.229 0.000 0.904 23 L HN 0.051 nan 8.230 nan 0.000 0.435 24 L N -0.275 120.790 121.223 -0.264 0.000 1.994 24 L HA -0.188 4.164 4.340 0.019 0.000 0.208 24 L C 1.903 178.658 176.870 -0.193 0.000 1.071 24 L CA 1.203 55.787 54.840 -0.427 0.000 0.745 24 L CB -0.351 41.438 42.059 -0.450 0.000 0.892 24 L HN 0.354 nan 8.230 nan 0.000 0.431 25 R N 0.067 120.493 120.500 -0.123 0.000 3.907 25 R HA 0.262 4.614 4.340 0.019 0.000 0.241 25 R C 0.456 176.730 176.300 -0.042 0.000 1.784 25 R CA 0.652 56.708 56.100 -0.073 0.000 1.509 25 R CB -0.057 30.208 30.300 -0.059 0.000 1.275 25 R HN 0.180 nan 8.270 nan 0.000 0.642 26 A N -0.078 122.722 122.820 -0.033 0.000 2.733 26 A HA 0.081 4.413 4.320 0.019 0.000 0.232 26 A C -0.639 176.952 177.584 0.013 0.000 1.251 26 A CA -0.375 51.659 52.037 -0.005 0.000 1.015 26 A CB 0.579 19.582 19.000 0.006 0.000 1.291 26 A HN 0.325 nan 8.150 nan 0.000 0.595 27 D N 1.096 121.501 120.400 0.009 0.000 2.427 27 D HA 0.297 4.949 4.640 0.019 0.000 0.226 27 D C 1.135 177.448 176.300 0.021 0.000 1.076 27 D CA 0.029 54.055 54.000 0.043 0.000 0.849 27 D CB 1.156 42.018 40.800 0.103 0.000 1.052 27 D HN 0.510 nan 8.370 nan 0.000 0.515 28 E N 3.419 123.631 120.200 0.021 0.000 2.028 28 E HA -0.196 4.166 4.350 0.019 0.000 0.191 28 E C 0.806 177.418 176.600 0.019 0.000 0.988 28 E CA 0.016 56.424 56.400 0.013 0.000 0.799 28 E CB -0.189 29.517 29.700 0.010 0.000 0.755 28 E HN 0.299 nan 8.360 nan 0.000 0.447 29 R N 2.900 123.418 120.500 0.030 0.000 3.924 29 R HA -0.045 4.307 4.340 0.019 0.000 0.279 29 R C -2.098 174.226 176.300 0.040 0.000 0.562 29 R CA -0.670 55.451 56.100 0.035 0.000 1.007 29 R CB -0.146 30.182 30.300 0.047 0.000 0.920 29 R HN 0.058 nan 8.270 nan 0.000 0.332 30 P HA 0.074 nan 4.420 nan 0.000 0.271 30 P C 0.344 177.665 177.300 0.036 0.000 1.244 30 P CA 0.772 63.886 63.100 0.024 0.000 0.793 30 P CB 0.591 32.300 31.700 0.016 0.000 0.984 31 G N -1.027 107.791 108.800 0.030 0.000 2.159 31 G HA2 -0.265 3.707 3.960 0.019 0.000 0.256 31 G HA3 -0.265 3.707 3.960 0.019 0.000 0.256 31 G C 0.038 174.972 174.900 0.057 0.000 0.977 31 G CA -0.119 45.004 45.100 0.039 0.000 0.652 31 G HN 0.520 nan 8.290 nan 0.000 0.531 32 K N -0.196 120.240 120.400 0.061 0.000 2.469 32 K HA 0.408 4.739 4.320 0.019 0.000 0.274 32 K C 0.415 177.059 176.600 0.073 0.000 0.983 32 K CA 0.428 56.774 56.287 0.097 0.000 0.974 32 K CB 0.572 33.104 32.500 0.054 0.000 0.913 32 K HN 0.332 nan 8.250 nan 0.000 0.493 33 I N 2.008 122.654 120.570 0.126 0.000 2.439 33 I HA 0.062 4.244 4.170 0.019 0.000 0.285 33 I C -0.709 175.473 176.117 0.107 0.000 1.021 33 I CA -0.807 60.540 61.300 0.079 0.000 1.091 33 I CB 1.701 39.739 38.000 0.064 0.000 1.242 33 I HN 0.522 nan 8.210 nan 0.000 0.439 34 D N 7.842 128.260 120.400 0.029 0.000 2.396 34 D HA 0.349 5.001 4.640 0.019 0.000 0.225 34 D C -0.121 176.192 176.300 0.021 0.000 1.121 34 D CA -0.038 53.975 54.000 0.021 0.000 0.853 34 D CB 0.957 41.725 40.800 -0.055 0.000 1.043 34 D HN 0.449 nan 8.370 nan 0.000 0.500 35 L N 3.357 124.619 121.223 0.065 0.000 3.218 35 L HA 0.413 4.765 4.340 0.019 0.000 0.279 35 L C 1.418 178.350 176.870 0.103 0.000 1.287 35 L CA -0.563 54.304 54.840 0.045 0.000 1.024 35 L CB 1.009 43.075 42.059 0.012 0.000 1.409 35 L HN 0.436 nan 8.230 nan 0.000 0.580 36 G N -0.052 108.813 108.800 0.108 0.000 2.568 36 G HA2 0.115 4.087 3.960 0.019 0.000 0.212 36 G HA3 0.115 4.087 3.960 0.019 0.000 0.212 36 G C 0.432 175.433 174.900 0.170 0.000 1.821 36 G CA -0.394 44.784 45.100 0.130 0.000 0.904 36 G HN 0.097 nan 8.290 nan 0.000 0.566 37 M N 2.028 121.703 119.600 0.125 0.000 2.245 37 M HA 0.221 4.713 4.480 0.019 0.000 0.335 37 M C 1.017 177.444 176.300 0.211 0.000 1.155 37 M CA 0.176 55.569 55.300 0.155 0.000 1.055 37 M CB 0.551 33.194 32.600 0.072 0.000 1.670 37 M HN 0.227 nan 8.290 nan 0.000 0.447 38 G N 5.031 114.049 108.800 0.364 0.000 2.852 38 G HA2 0.422 4.393 3.960 0.019 0.000 0.280 38 G HA3 0.422 4.393 3.960 0.019 0.000 0.280 38 G C -0.724 174.243 174.900 0.112 0.000 0.731 38 G CA -0.427 44.871 45.100 0.330 0.000 2.037 38 G HN 0.543 nan 8.290 nan 0.000 0.560 39 V N 2.070 121.974 119.914 -0.017 0.000 2.604 39 V HA 0.321 4.452 4.120 0.019 0.000 0.305 39 V C -0.546 175.543 176.094 -0.008 0.000 1.043 39 V CA -1.297 60.923 62.300 -0.133 0.000 0.888 39 V CB 1.799 33.391 31.823 -0.384 0.000 0.995 39 V HN 0.569 nan 8.190 nan 0.000 0.429 40 Y N 4.111 124.447 120.300 0.059 0.000 2.346 40 Y HA 0.419 4.980 4.550 0.018 0.000 0.330 40 Y C 0.109 176.037 175.900 0.046 0.000 1.178 40 Y CA 0.178 58.325 58.100 0.077 0.000 1.331 40 Y CB 0.816 39.402 38.460 0.210 0.000 1.253 40 Y HN 0.754 nan 8.280 nan 0.000 0.529 41 N N 3.281 121.499 118.700 -0.803 0.000 2.229 41 N HA 0.236 4.987 4.740 0.019 0.000 0.298 41 N C -1.579 173.423 175.510 -0.846 0.000 1.114 41 N CA -0.874 51.853 53.050 -0.538 0.000 0.776 41 N CB 1.315 39.612 38.487 -0.316 0.000 1.501 41 N HN 0.638 nan 8.380 nan 0.000 0.474 42 D N -0.633 119.570 120.400 -0.328 0.000 2.529 42 D HA 0.186 4.838 4.640 0.019 0.000 0.273 42 D C 0.607 176.841 176.300 -0.110 0.000 1.197 42 D CA -0.328 53.590 54.000 -0.137 0.000 1.070 42 D CB 0.466 41.319 40.800 0.088 0.000 1.134 42 D HN 0.290 nan 8.370 nan 0.000 0.590 43 E N -0.907 119.274 120.200 -0.033 0.000 2.284 43 E HA -0.133 4.228 4.350 0.019 0.000 0.200 43 E C 1.327 177.907 176.600 -0.033 0.000 1.008 43 E CA 1.349 57.731 56.400 -0.029 0.000 0.829 43 E CB -0.399 29.300 29.700 -0.001 0.000 0.744 43 E HN 0.540 nan 8.360 nan 0.000 0.491 44 T N -1.096 113.441 114.554 -0.029 0.000 3.065 44 T HA 0.206 4.568 4.350 0.019 0.000 0.252 44 T C 1.188 175.864 174.700 -0.039 0.000 1.099 44 T CA 0.662 62.748 62.100 -0.023 0.000 1.063 44 T CB 0.503 69.367 68.868 -0.006 0.000 0.948 44 T HN 0.366 nan 8.240 nan 0.000 0.506 45 G N 2.049 110.809 108.800 -0.067 0.000 2.137 45 G HA2 -0.220 3.752 3.960 0.019 0.000 0.237 45 G HA3 -0.220 3.752 3.960 0.019 0.000 0.237 45 G C -0.100 174.761 174.900 -0.065 0.000 1.002 45 G CA -0.145 44.907 45.100 -0.080 0.000 0.702 45 G HN 0.470 nan 8.290 nan 0.000 0.515 46 K N -0.378 119.994 120.400 -0.047 0.000 2.238 46 K HA 0.684 5.016 4.320 0.019 0.000 0.239 46 K C -0.433 176.170 176.600 0.005 0.000 0.987 46 K CA -0.597 55.681 56.287 -0.016 0.000 0.857 46 K CB 1.555 34.061 32.500 0.010 0.000 1.154 46 K HN 0.019 nan 8.250 nan 0.000 0.439 47 T N 3.568 118.145 114.554 0.040 0.000 3.250 47 T HA 0.227 4.589 4.350 0.019 0.000 0.391 47 T C -2.088 172.703 174.700 0.151 0.000 1.502 47 T CA -1.230 60.939 62.100 0.116 0.000 1.320 47 T CB 0.351 69.259 68.868 0.066 0.000 1.102 47 T HN 0.461 nan 8.240 nan 0.000 0.610 48 P HA 0.378 nan 4.420 nan 0.000 0.274 48 P C -0.389 177.009 177.300 0.164 0.000 1.246 48 P CA -0.474 62.710 63.100 0.140 0.000 0.795 48 P CB 0.890 32.662 31.700 0.121 0.000 1.006 49 V N 1.985 121.979 119.914 0.132 0.000 2.530 49 V HA 0.009 4.141 4.120 0.019 0.000 0.282 49 V C 0.995 177.160 176.094 0.119 0.000 1.048 49 V CA -0.502 61.877 62.300 0.132 0.000 0.997 49 V CB 0.339 32.228 31.823 0.109 0.000 0.987 49 V HN 0.382 nan 8.190 nan 0.000 0.477 50 L N 4.485 125.784 121.223 0.126 0.000 2.499 50 L HA 0.077 4.429 4.340 0.019 0.000 0.281 50 L C 1.752 178.679 176.870 0.095 0.000 1.234 50 L CA 0.996 55.901 54.840 0.109 0.000 0.839 50 L CB 0.248 42.388 42.059 0.134 0.000 1.104 50 L HN 0.797 nan 8.230 nan 0.000 0.500 51 T N -0.373 114.227 114.554 0.075 0.000 2.777 51 T HA -0.149 4.213 4.350 0.019 0.000 0.266 51 T C 1.880 176.624 174.700 0.073 0.000 1.040 51 T CA 1.544 63.683 62.100 0.065 0.000 1.141 51 T CB -0.121 68.775 68.868 0.046 0.000 0.868 51 T HN 0.845 nan 8.240 nan 0.000 0.444 52 S N 1.404 117.158 115.700 0.091 0.000 2.383 52 S HA -0.111 4.370 4.470 0.019 0.000 0.229 52 S C 2.147 176.805 174.600 0.095 0.000 1.030 52 S CA 1.061 59.324 58.200 0.104 0.000 1.002 52 S CB -1.004 62.301 63.200 0.176 0.000 0.829 52 S HN 0.293 nan 8.310 nan 0.000 0.467 53 V N 2.184 122.165 119.914 0.112 0.000 2.307 53 V HA -0.103 4.029 4.120 0.019 0.000 0.245 53 V C 2.838 178.974 176.094 0.070 0.000 1.045 53 V CA 1.697 64.051 62.300 0.089 0.000 1.024 53 V CB -0.578 31.314 31.823 0.114 0.000 0.651 53 V HN 0.395 nan 8.190 nan 0.000 0.449 54 K N 0.449 120.897 120.400 0.079 0.000 2.063 54 K HA -0.180 4.152 4.320 0.019 0.000 0.208 54 K C 2.121 178.764 176.600 0.071 0.000 1.048 54 K CA 1.469 57.801 56.287 0.075 0.000 0.928 54 K CB -0.362 32.179 32.500 0.069 0.000 0.713 54 K HN 0.463 nan 8.250 nan 0.000 0.442 55 K N 0.258 120.697 120.400 0.064 0.000 2.097 55 K HA -0.064 4.268 4.320 0.019 0.000 0.206 55 K C 2.138 178.785 176.600 0.078 0.000 1.049 55 K CA 1.171 57.496 56.287 0.064 0.000 0.933 55 K CB -0.097 32.431 32.500 0.047 0.000 0.717 55 K HN 0.098 nan 8.250 nan 0.000 0.442 56 A N 1.554 124.408 122.820 0.057 0.000 1.929 56 A HA -0.157 4.175 4.320 0.019 0.000 0.216 56 A C 1.825 179.466 177.584 0.095 0.000 1.176 56 A CA 1.206 53.275 52.037 0.054 0.000 0.628 56 A CB -0.225 18.764 19.000 -0.019 0.000 0.816 56 A HN 0.256 nan 8.150 nan 0.000 0.444 57 E N -0.852 119.393 120.200 0.075 0.000 2.150 57 E HA -0.228 4.134 4.350 0.019 0.000 0.193 57 E C 2.190 178.858 176.600 0.113 0.000 0.985 57 E CA 1.230 57.697 56.400 0.112 0.000 0.814 57 E CB -0.087 29.702 29.700 0.149 0.000 0.752 57 E HN 0.668 nan 8.360 nan 0.000 0.466 58 Q N 0.437 120.299 119.800 0.103 0.000 2.050 58 Q HA -0.223 4.129 4.340 0.019 0.000 0.202 58 Q C 1.849 177.906 176.000 0.095 0.000 0.980 58 Q CA 1.552 57.406 55.803 0.086 0.000 0.840 58 Q CB -0.553 28.236 28.738 0.085 0.000 0.898 58 Q HN 0.382 nan 8.270 nan 0.000 0.424 59 Y N 0.194 120.499 120.300 0.008 0.000 2.128 59 Y HA -0.185 4.374 4.550 0.016 0.000 0.284 59 Y C 1.741 177.640 175.900 -0.001 0.000 1.154 59 Y CA 1.879 59.978 58.100 -0.001 0.000 1.149 59 Y CB -0.224 38.230 38.460 -0.010 0.000 0.976 59 Y HN 0.167 nan 8.280 nan 0.000 0.505 60 L N -0.786 120.456 121.223 0.032 0.000 2.083 60 L HA -0.204 4.148 4.340 0.019 0.000 0.209 60 L C 2.381 179.208 176.870 -0.070 0.000 1.083 60 L CA 1.047 55.861 54.840 -0.044 0.000 0.752 60 L CB -0.686 41.403 42.059 0.049 0.000 0.899 60 L HN 0.319 nan 8.230 nan 0.000 0.433 61 L N -0.021 121.187 121.223 -0.025 0.000 2.093 61 L HA -0.182 4.169 4.340 0.019 0.000 0.208 61 L C 2.307 179.134 176.870 -0.072 0.000 1.085 61 L CA 1.777 56.599 54.840 -0.030 0.000 0.755 61 L CB -0.369 41.689 42.059 -0.002 0.000 0.904 61 L HN 0.223 nan 8.230 nan 0.000 0.435 62 E N -1.072 119.061 120.200 -0.112 0.000 2.230 62 E HA -0.069 4.293 4.350 0.019 0.000 0.192 62 E C 1.247 177.736 176.600 -0.185 0.000 0.987 62 E CA 1.067 57.390 56.400 -0.128 0.000 0.841 62 E CB -0.007 29.624 29.700 -0.115 0.000 0.783 62 E HN 0.600 nan 8.360 nan 0.000 0.481 63 N N 0.009 118.534 118.700 -0.292 0.000 2.294 63 N HA 0.044 4.796 4.740 0.019 0.000 0.186 63 N C 0.157 175.556 175.510 -0.184 0.000 1.107 63 N CA -0.031 52.841 53.050 -0.297 0.000 0.884 63 N CB 0.654 38.806 38.487 -0.559 0.000 1.030 63 N HN 0.025 nan 8.380 nan 0.000 0.482 67 T N 0.284 114.814 114.554 -0.039 0.000 2.840 67 T HA 0.559 4.920 4.350 0.019 0.000 0.317 67 T C -1.342 173.328 174.700 -0.051 0.000 1.401 67 T CA -0.601 61.473 62.100 -0.043 0.000 1.028 67 T CB 1.778 70.625 68.868 -0.035 0.000 1.317 67 T HN -0.063 nan 8.240 nan 0.000 0.495 68 K N 2.116 122.473 120.400 -0.071 0.000 2.478 68 K HA 0.226 4.558 4.320 0.019 0.000 0.205 68 K C 0.398 176.916 176.600 -0.138 0.000 1.033 68 K CA -0.409 55.824 56.287 -0.091 0.000 1.091 68 K CB -0.111 32.328 32.500 -0.102 0.000 0.844 68 K HN 0.535 nan 8.250 nan 0.000 0.507 69 N N 1.129 119.763 118.700 -0.110 0.000 2.353 69 N HA -0.133 4.618 4.740 0.019 0.000 0.248 69 N C -0.543 174.920 175.510 -0.080 0.000 1.240 69 N CA 0.230 53.207 53.050 -0.122 0.000 0.862 69 N CB 0.177 38.644 38.487 -0.033 0.000 1.086 69 N HN -0.061 nan 8.380 nan 0.000 0.453 70 Y N 1.802 122.103 120.300 0.001 0.000 2.987 70 Y HA -0.098 4.466 4.550 0.023 0.000 0.339 70 Y C 0.891 176.793 175.900 0.005 0.000 1.272 70 Y CA 0.461 58.563 58.100 0.004 0.000 1.562 70 Y CB 0.041 38.504 38.460 0.006 0.000 1.253 70 Y HN 0.308 nan 8.280 nan 0.000 0.604 71 L N 2.324 123.655 121.223 0.179 0.000 2.454 71 L HA 0.483 4.835 4.340 0.019 0.000 0.256 71 L C 1.252 178.186 176.870 0.106 0.000 1.136 71 L CA -0.667 54.235 54.840 0.104 0.000 0.804 71 L CB 0.342 42.440 42.059 0.065 0.000 1.181 71 L HN 0.808 nan 8.230 nan 0.000 0.469 72 G N -0.183 108.662 108.800 0.075 0.000 2.667 72 G HA2 0.218 4.189 3.960 0.019 0.000 0.250 72 G HA3 0.218 4.189 3.960 0.019 0.000 0.250 72 G C 0.947 175.874 174.900 0.045 0.000 1.212 72 G CA -0.479 44.653 45.100 0.054 0.000 0.874 72 G HN 0.659 nan 8.290 nan 0.000 0.561 73 I N 0.293 120.866 120.570 0.004 0.000 2.248 73 I HA -0.178 4.004 4.170 0.019 0.000 0.248 73 I C 2.027 178.153 176.117 0.015 0.000 1.107 73 I CA 1.640 62.923 61.300 -0.028 0.000 1.373 73 I CB -0.109 37.830 38.000 -0.102 0.000 1.055 73 I HN 0.580 nan 8.210 nan 0.000 0.418 74 D N 0.444 120.878 120.400 0.057 0.000 2.340 74 D HA 0.159 4.810 4.640 0.019 0.000 0.220 74 D C 1.078 177.479 176.300 0.168 0.000 1.039 74 D CA 0.819 54.908 54.000 0.149 0.000 0.866 74 D CB -0.107 40.874 40.800 0.302 0.000 0.913 74 D HN 0.386 nan 8.370 nan 0.000 0.523 75 G N 0.888 109.755 108.800 0.111 0.000 2.568 75 G HA2 -0.220 3.752 3.960 0.019 0.000 0.222 75 G HA3 -0.220 3.752 3.960 0.019 0.000 0.222 75 G C -0.460 174.485 174.900 0.074 0.000 1.321 75 G CA -0.365 44.777 45.100 0.069 0.000 0.893 75 G HN 0.289 nan 8.290 nan 0.000 0.569 76 I N 3.490 124.083 120.570 0.039 0.000 2.505 76 I HA 0.156 4.337 4.170 0.019 0.000 0.287 76 I C -0.291 175.911 176.117 0.143 0.000 1.104 76 I CA -1.270 60.070 61.300 0.067 0.000 1.387 76 I CB 1.302 39.314 38.000 0.020 0.000 1.404 76 I HN 0.439 nan 8.210 nan 0.000 0.528 77 P HA -0.198 nan 4.420 nan 0.000 0.216 77 P C 1.006 178.354 177.300 0.080 0.000 1.153 77 P CA 1.526 64.681 63.100 0.092 0.000 0.858 77 P CB 0.327 32.065 31.700 0.062 0.000 0.789 78 E N -0.565 119.676 120.200 0.068 0.000 2.085 78 E HA -0.161 4.201 4.350 0.019 0.000 0.194 78 E C 1.880 178.501 176.600 0.035 0.000 0.994 78 E CA 0.888 57.310 56.400 0.036 0.000 0.801 78 E CB -1.374 28.340 29.700 0.023 0.000 0.743 78 E HN 0.260 nan 8.360 nan 0.000 0.453 79 F N 0.884 120.790 119.950 -0.073 0.000 2.095 79 F HA -0.148 4.391 4.527 0.019 0.000 0.298 79 F C 2.160 177.929 175.800 -0.052 0.000 1.104 79 F CA 1.994 59.928 58.000 -0.109 0.000 1.232 79 F CB -0.666 38.266 39.000 -0.114 0.000 0.987 79 F HN 0.066 nan 8.300 nan 0.000 0.475 80 G N 0.171 109.003 108.800 0.053 0.000 2.418 80 G HA2 -0.225 3.746 3.960 0.019 0.000 0.217 80 G HA3 -0.225 3.746 3.960 0.019 0.000 0.217 80 G C 1.835 176.680 174.900 -0.093 0.000 1.158 80 G CA 0.704 45.788 45.100 -0.027 0.000 0.771 80 G HN 0.326 nan 8.290 nan 0.000 0.545 81 R N -0.514 119.951 120.500 -0.058 0.000 2.066 81 R HA -0.056 4.296 4.340 0.019 0.000 0.232 81 R C 2.712 178.964 176.300 -0.081 0.000 1.131 81 R CA 1.411 57.481 56.100 -0.050 0.000 0.955 81 R CB -0.780 29.504 30.300 -0.026 0.000 0.851 81 R HN 0.380 nan 8.270 nan 0.000 0.432 82 C N -0.017 119.204 119.300 -0.131 0.000 2.425 82 C HA -0.080 4.392 4.460 0.019 0.000 0.277 82 C C 2.724 177.615 174.990 -0.166 0.000 1.280 82 C CA 0.994 59.924 59.018 -0.147 0.000 1.744 82 C CB -0.852 26.768 27.740 -0.200 0.000 1.989 82 C HN 0.550 nan 8.230 nan 0.000 0.491 83 T N 0.394 114.787 114.554 -0.269 0.000 2.708 83 T HA -0.210 4.152 4.350 0.019 0.000 0.266 83 T C 1.839 176.459 174.700 -0.133 0.000 1.037 83 T CA 1.441 63.416 62.100 -0.209 0.000 1.146 83 T CB -0.296 68.371 68.868 -0.336 0.000 0.865 83 T HN 0.635 nan 8.240 nan 0.000 0.435 84 Q N 0.458 120.206 119.800 -0.087 0.000 2.124 84 Q HA -0.110 4.241 4.340 0.019 0.000 0.202 84 Q C 2.370 178.383 176.000 0.022 0.000 0.977 84 Q CA 1.224 57.032 55.803 0.008 0.000 0.850 84 Q CB -0.083 28.726 28.738 0.119 0.000 0.901 84 Q HN 0.605 nan 8.270 nan 0.000 0.429 85 E N 0.058 120.261 120.200 0.004 0.000 2.150 85 E HA -0.175 4.187 4.350 0.019 0.000 0.193 85 E C 1.800 178.402 176.600 0.003 0.000 0.985 85 E CA 0.508 56.921 56.400 0.022 0.000 0.814 85 E CB 0.075 29.781 29.700 0.010 0.000 0.752 85 E HN 0.148 nan 8.360 nan 0.000 0.466 86 L N 0.660 121.871 121.223 -0.020 0.000 2.109 86 L HA -0.119 4.233 4.340 0.019 0.000 0.207 86 L C 1.930 178.776 176.870 -0.041 0.000 1.086 86 L CA 1.423 56.271 54.840 0.014 0.000 0.760 86 L CB -0.233 41.864 42.059 0.063 0.000 0.910 86 L HN 0.125 nan 8.230 nan 0.000 0.437 87 L N -2.325 118.771 121.223 -0.212 0.000 2.049 87 L HA -0.130 4.221 4.340 0.019 0.000 0.203 87 L C 2.008 178.554 176.870 -0.540 0.000 1.074 87 L CA 1.083 55.627 54.840 -0.493 0.000 0.749 87 L CB -0.453 41.000 42.059 -1.011 0.000 0.907 87 L HN 0.151 nan 8.230 nan 0.000 0.439 88 F N -0.378 119.539 119.950 -0.056 0.000 2.714 88 F HA 0.405 4.944 4.527 0.020 0.000 0.294 88 F C 1.164 176.938 175.800 -0.043 0.000 1.120 88 F CA 0.129 58.087 58.000 -0.070 0.000 1.398 88 F CB -0.256 38.702 39.000 -0.070 0.000 1.120 88 F HN 0.080 nan 8.300 nan 0.000 0.589 89 G N 0.518 109.383 108.800 0.108 0.000 2.784 89 G HA2 -0.157 3.815 3.960 0.019 0.000 0.686 89 G HA3 -0.157 3.815 3.960 0.019 0.000 0.686 89 G C 0.187 175.127 174.900 0.067 0.000 1.156 89 G CA -0.748 44.395 45.100 0.071 0.000 0.757 89 G HN 0.018 nan 8.290 nan 0.000 0.642 90 K N 1.010 121.436 120.400 0.043 0.000 2.032 90 K HA -0.087 4.245 4.320 0.019 0.000 0.218 90 K C 2.448 179.065 176.600 0.028 0.000 1.054 90 K CA 2.422 58.728 56.287 0.032 0.000 0.941 90 K CB -0.377 32.136 32.500 0.023 0.000 0.720 90 K HN 1.208 nan 8.250 nan 0.000 0.449 91 G N 0.274 109.089 108.800 0.023 0.000 3.496 91 G HA2 0.075 4.047 3.960 0.019 0.000 0.273 91 G HA3 0.075 4.047 3.960 0.019 0.000 0.273 91 G C -0.324 174.583 174.900 0.012 0.000 1.279 91 G CA -0.319 44.790 45.100 0.014 0.000 1.041 91 G HN 0.207 nan 8.290 nan 0.000 0.539 92 S N -0.172 115.543 115.700 0.025 0.000 2.562 92 S HA 0.393 4.875 4.470 0.019 0.000 0.281 92 S C 1.815 176.400 174.600 -0.025 0.000 1.333 92 S CA 0.193 58.401 58.200 0.013 0.000 1.052 92 S CB 1.050 64.284 63.200 0.057 0.000 0.884 92 S HN 0.490 nan 8.310 nan 0.000 0.506 93 A N 5.138 127.930 122.820 -0.047 0.000 1.969 93 A HA 0.045 4.376 4.320 0.019 0.000 0.218 93 A C 2.053 179.580 177.584 -0.095 0.000 1.169 93 A CA 1.013 53.014 52.037 -0.060 0.000 0.635 93 A CB -0.639 18.326 19.000 -0.057 0.000 0.810 93 A HN 0.877 nan 8.150 nan 0.000 0.445 94 L N -0.565 120.563 121.223 -0.159 0.000 2.079 94 L HA -0.208 4.143 4.340 0.019 0.000 0.210 94 L C 2.429 179.197 176.870 -0.170 0.000 1.081 94 L CA 1.344 56.039 54.840 -0.243 0.000 0.752 94 L CB -0.555 41.182 42.059 -0.536 0.000 0.896 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 I N -0.516 119.990 120.570 -0.106 0.000 2.233 95 I HA -0.224 3.958 4.170 0.019 0.000 0.243 95 I C 2.226 178.317 176.117 -0.043 0.000 1.093 95 I CA 0.896 62.167 61.300 -0.049 0.000 1.380 95 I CB -0.459 37.543 38.000 0.004 0.000 1.067 95 I HN 0.307 nan 8.210 nan 0.000 0.413 96 N N 1.040 119.717 118.700 -0.038 0.000 2.149 96 N HA -0.181 4.571 4.740 0.019 0.000 0.188 96 N C 1.087 176.575 175.510 -0.036 0.000 1.019 96 N CA 1.427 54.459 53.050 -0.031 0.000 0.857 96 N CB -0.378 38.094 38.487 -0.026 0.000 0.997 96 N HN 0.361 nan 8.380 nan 0.000 0.426 97 D N 0.797 121.168 120.400 -0.049 0.000 2.349 97 D HA 0.027 4.678 4.640 0.019 0.000 0.224 97 D C 0.053 176.323 176.300 -0.050 0.000 1.029 97 D CA 0.156 54.128 54.000 -0.047 0.000 0.879 97 D CB 0.058 40.827 40.800 -0.052 0.000 0.906 97 D HN 0.220 nan 8.370 nan 0.000 0.528 98 K N 0.097 120.463 120.400 -0.057 0.000 3.148 98 K HA -0.239 4.093 4.320 0.019 0.000 0.267 98 K C 0.626 177.182 176.600 -0.073 0.000 0.996 98 K CA 0.219 56.469 56.287 -0.061 0.000 0.737 98 K CB -1.072 31.402 32.500 -0.044 0.000 1.308 98 K HN 0.229 nan 8.250 nan 0.000 0.470 99 R N -0.305 120.138 120.500 -0.094 0.000 2.334 99 R HA 0.197 4.549 4.340 0.019 0.000 0.216 99 R C 0.507 176.738 176.300 -0.115 0.000 0.905 99 R CA 0.544 56.587 56.100 -0.095 0.000 1.064 99 R CB 0.744 30.980 30.300 -0.106 0.000 1.046 99 R HN 0.300 nan 8.270 nan 0.000 0.508 100 A N 1.076 123.817 122.820 -0.131 0.000 2.355 100 A HA 0.667 4.999 4.320 0.019 0.000 0.317 100 A C -0.710 176.767 177.584 -0.178 0.000 1.094 100 A CA -0.767 51.196 52.037 -0.123 0.000 0.764 100 A CB 1.198 20.149 19.000 -0.081 0.000 1.230 100 A HN -0.028 nan 8.150 nan 0.000 0.448 101 R N 0.965 121.295 120.500 -0.283 0.000 2.561 101 R HA 0.669 5.021 4.340 0.019 0.000 0.297 101 R C -1.246 174.765 176.300 -0.482 0.000 0.969 101 R CA -0.336 55.385 56.100 -0.631 0.000 0.879 101 R CB 1.832 31.339 30.300 -1.321 0.000 1.178 101 R HN 0.728 nan 8.270 nan 0.000 0.445 102 T N 1.283 115.646 114.554 -0.318 0.000 2.824 102 T HA 0.639 5.000 4.350 0.019 0.000 0.282 102 T C -0.645 174.207 174.700 0.254 0.000 0.993 102 T CA -0.583 61.527 62.100 0.015 0.000 0.967 102 T CB 1.817 70.710 68.868 0.043 0.000 0.960 102 T HN 0.574 nan 8.240 nan 0.000 0.441 103 A N 3.174 126.231 122.820 0.396 0.000 2.288 103 A HA 0.577 4.909 4.320 0.019 0.000 0.320 103 A C 0.085 177.861 177.584 0.319 0.000 1.217 103 A CA -0.722 51.556 52.037 0.401 0.000 0.840 103 A CB 0.747 19.935 19.000 0.313 0.000 1.179 103 A HN 0.793 nan 8.150 nan 0.000 0.504 104 Q N 1.857 121.838 119.800 0.302 0.000 2.313 104 Q HA 0.392 4.744 4.340 0.019 0.000 0.266 104 Q C 0.044 176.134 176.000 0.151 0.000 0.989 104 Q CA 0.472 56.416 55.803 0.235 0.000 0.890 104 Q CB 0.480 29.200 28.738 -0.030 0.000 1.200 104 Q HN 0.837 nan 8.270 nan 0.000 0.396 105 T N 0.598 115.222 114.554 0.117 0.000 2.864 105 T HA 0.608 4.969 4.350 0.019 0.000 0.289 105 T C -2.699 171.947 174.700 -0.090 0.000 1.082 105 T CA -2.020 60.116 62.100 0.060 0.000 1.009 105 T CB 1.825 70.770 68.868 0.127 0.000 1.234 105 T HN 0.488 nan 8.240 nan 0.000 0.526 106 P HA 0.424 nan 4.420 nan 0.000 0.247 106 P C 0.677 177.915 177.300 -0.104 0.000 1.756 106 P CA 0.537 63.495 63.100 -0.236 0.000 1.117 106 P CB -0.378 31.069 31.700 -0.421 0.000 1.869 107 G N 2.788 111.562 108.800 -0.045 0.000 2.795 107 G HA2 -0.148 3.824 3.960 0.019 0.000 0.664 107 G HA3 -0.148 3.824 3.960 0.019 0.000 0.664 107 G C 0.881 175.784 174.900 0.005 0.000 1.381 107 G CA -0.480 44.614 45.100 -0.009 0.000 0.853 107 G HN 0.433 nan 8.290 nan 0.000 0.545 108 G N -1.356 107.431 108.800 -0.021 0.000 2.422 108 G HA2 0.096 4.068 3.960 0.019 0.000 0.218 108 G HA3 0.096 4.068 3.960 0.019 0.000 0.218 108 G C 1.838 176.755 174.900 0.029 0.000 1.140 108 G CA 2.334 47.416 45.100 -0.031 0.000 0.775 108 G HN 1.239 nan 8.290 nan 0.000 0.545 109 T N 1.035 115.628 114.554 0.065 0.000 2.746 109 T HA -0.045 4.316 4.350 0.019 0.000 0.267 109 T C 2.515 177.266 174.700 0.085 0.000 1.039 109 T CA 1.379 63.569 62.100 0.149 0.000 1.142 109 T CB -0.532 68.451 68.868 0.192 0.000 0.866 109 T HN 0.337 nan 8.240 nan 0.000 0.444 110 G N 1.162 109.992 108.800 0.049 0.000 2.440 110 G HA2 -0.075 3.896 3.960 0.019 0.000 0.218 110 G HA3 -0.075 3.896 3.960 0.019 0.000 0.218 110 G C 1.826 176.784 174.900 0.097 0.000 1.154 110 G CA 0.922 46.050 45.100 0.046 0.000 0.767 110 G HN 0.585 nan 8.290 nan 0.000 0.552 111 A N 0.524 123.400 122.820 0.094 0.000 1.902 111 A HA 0.103 4.435 4.320 0.019 0.000 0.217 111 A C 2.434 180.095 177.584 0.129 0.000 1.181 111 A CA 1.267 53.377 52.037 0.122 0.000 0.623 111 A CB -0.378 18.689 19.000 0.112 0.000 0.818 111 A HN 0.360 nan 8.150 nan 0.000 0.443 112 L N -1.311 119.978 121.223 0.108 0.000 2.093 112 L HA -0.126 4.226 4.340 0.019 0.000 0.208 112 L C 2.845 179.721 176.870 0.010 0.000 1.085 112 L CA 1.079 55.968 54.840 0.082 0.000 0.755 112 L CB -0.468 41.621 42.059 0.049 0.000 0.904 112 L HN 0.318 nan 8.230 nan 0.000 0.435 113 R N 0.215 120.725 120.500 0.016 0.000 2.075 113 R HA -0.099 4.253 4.340 0.019 0.000 0.232 113 R C 2.137 178.492 176.300 0.093 0.000 1.126 113 R CA 1.292 57.402 56.100 0.016 0.000 0.963 113 R CB -0.455 29.867 30.300 0.037 0.000 0.858 113 R HN 0.200 nan 8.270 nan 0.000 0.435 114 V N 1.082 121.076 119.914 0.134 0.000 2.427 114 V HA -0.200 3.932 4.120 0.019 0.000 0.248 114 V C 2.542 178.755 176.094 0.198 0.000 1.051 114 V CA 1.757 64.147 62.300 0.151 0.000 1.048 114 V CB -0.761 31.153 31.823 0.152 0.000 0.666 114 V HN 0.391 nan 8.190 nan 0.000 0.456 115 A N -0.046 122.905 122.820 0.218 0.000 1.898 115 A HA -0.075 4.256 4.320 0.019 0.000 0.216 115 A C 2.435 180.238 177.584 0.366 0.000 1.181 115 A CA 1.953 54.179 52.037 0.315 0.000 0.620 115 A CB -0.744 18.441 19.000 0.308 0.000 0.819 115 A HN 0.543 nan 8.150 nan 0.000 0.442 116 A N 0.320 123.320 122.820 0.300 0.000 1.865 116 A HA -0.216 4.116 4.320 0.019 0.000 0.217 116 A C 1.806 179.514 177.584 0.208 0.000 1.191 116 A CA 1.964 54.181 52.037 0.300 0.000 0.623 116 A CB -0.744 18.363 19.000 0.179 0.000 0.826 116 A HN 0.455 nan 8.150 nan 0.000 0.444 117 D N -0.996 119.504 120.400 0.167 0.000 2.104 117 D HA -0.165 4.487 4.640 0.019 0.000 0.194 117 D C 1.638 178.029 176.300 0.151 0.000 0.994 117 D CA 1.548 55.625 54.000 0.129 0.000 0.830 117 D CB -0.559 40.304 40.800 0.105 0.000 0.959 117 D HN 0.469 nan 8.370 nan 0.000 0.452 118 F N 1.441 121.430 119.950 0.065 0.000 2.095 118 F HA -0.172 4.368 4.527 0.020 0.000 0.298 118 F C 2.125 177.968 175.800 0.072 0.000 1.104 118 F CA 1.262 59.299 58.000 0.061 0.000 1.232 118 F CB -0.503 38.543 39.000 0.076 0.000 0.987 118 F HN -0.101 nan 8.300 nan 0.000 0.475 119 L N -0.031 121.122 121.223 -0.116 0.000 2.056 119 L HA -0.163 4.188 4.340 0.019 0.000 0.207 119 L C 2.856 179.639 176.870 -0.145 0.000 1.078 119 L CA 1.177 55.887 54.840 -0.217 0.000 0.749 119 L CB -1.227 40.851 42.059 0.031 0.000 0.901 119 L HN 0.280 nan 8.230 nan 0.000 0.433 120 A N 1.253 124.052 122.820 -0.036 0.000 1.908 120 A HA -0.235 4.097 4.320 0.019 0.000 0.218 120 A C 2.114 179.669 177.584 -0.048 0.000 1.181 120 A CA 2.287 54.313 52.037 -0.019 0.000 0.627 120 A CB -0.337 18.678 19.000 0.026 0.000 0.818 120 A HN 0.508 nan 8.150 nan 0.000 0.445 121 K N -1.664 118.698 120.400 -0.063 0.000 2.358 121 K HA 0.238 4.570 4.320 0.019 0.000 0.197 121 K C 0.563 177.106 176.600 -0.095 0.000 1.025 121 K CA 0.619 56.873 56.287 -0.056 0.000 1.104 121 K CB 0.190 32.679 32.500 -0.020 0.000 0.855 121 K HN 0.324 nan 8.250 nan 0.000 0.531 122 N N 0.270 118.851 118.700 -0.198 0.000 2.145 122 N HA 0.042 4.794 4.740 0.019 0.000 0.219 122 N C -0.395 174.982 175.510 -0.222 0.000 1.266 122 N CA 0.693 53.605 53.050 -0.230 0.000 0.902 122 N CB 1.380 39.636 38.487 -0.385 0.000 1.078 122 N HN 0.465 nan 8.380 nan 0.000 0.513 123 T N -2.222 112.206 114.554 -0.210 0.000 2.831 123 T HA 0.306 4.668 4.350 0.019 0.000 0.287 123 T C 0.899 175.559 174.700 -0.067 0.000 1.070 123 T CA -0.508 61.514 62.100 -0.130 0.000 1.010 123 T CB 1.586 70.368 68.868 -0.142 0.000 1.264 123 T HN -0.076 nan 8.240 nan 0.000 0.532 124 S N -0.565 115.118 115.700 -0.029 0.000 2.575 124 S HA 0.225 4.706 4.470 0.019 0.000 0.215 124 S C 0.653 175.255 174.600 0.003 0.000 0.966 124 S CA -0.487 57.709 58.200 -0.007 0.000 0.911 124 S CB -0.633 62.573 63.200 0.010 0.000 0.780 124 S HN 0.659 nan 8.310 nan 0.000 0.514 125 V N 2.671 122.583 119.914 -0.004 0.000 2.694 125 V HA 0.137 4.268 4.120 0.019 0.000 0.306 125 V C 0.385 176.478 176.094 -0.001 0.000 1.054 125 V CA 0.571 62.877 62.300 0.009 0.000 1.161 125 V CB 0.053 31.877 31.823 0.002 0.000 0.916 125 V HN 0.479 nan 8.190 nan 0.000 0.490 134 W N 3.692 124.824 121.300 -0.279 0.000 2.390 134 W HA 0.781 5.452 4.660 0.019 0.000 0.312 134 W C -0.043 176.391 176.519 -0.142 0.000 1.123 134 W CA -0.462 56.783 57.345 -0.166 0.000 1.202 134 W CB 1.727 31.085 29.460 -0.170 0.000 1.251 134 W HN 0.479 nan 8.180 nan 0.000 0.511 135 V N 3.888 123.792 119.914 -0.016 0.000 2.914 135 V HA 0.615 4.747 4.120 0.019 0.000 0.314 135 V C 0.039 175.726 176.094 -0.677 0.000 1.084 135 V CA -0.888 61.285 62.300 -0.211 0.000 0.963 135 V CB 1.949 33.696 31.823 -0.127 0.000 1.025 135 V HN 0.563 nan 8.190 nan 0.000 0.432 136 S N 3.803 118.975 115.700 -0.880 0.000 2.584 136 S HA 0.291 4.773 4.470 0.019 0.000 0.270 136 S C -0.213 174.143 174.600 -0.407 0.000 1.346 136 S CA -0.183 57.388 58.200 -1.048 0.000 1.018 136 S CB 0.451 63.219 63.200 -0.720 0.000 0.899 136 S HN 0.965 nan 8.310 nan 0.000 0.542 137 N N 2.304 120.859 118.700 -0.241 0.000 2.518 137 N HA 0.507 5.259 4.740 0.019 0.000 0.254 137 N C -2.601 172.943 175.510 0.058 0.000 0.979 137 N CA -1.840 51.182 53.050 -0.046 0.000 0.930 137 N CB 1.539 40.031 38.487 0.008 0.000 1.152 137 N HN 0.464 nan 8.380 nan 0.000 0.505 138 P HA 0.388 nan 4.420 nan 0.000 0.284 138 P C -0.854 176.428 177.300 -0.030 0.000 1.292 138 P CA -0.465 62.626 63.100 -0.017 0.000 0.800 138 P CB 1.788 33.462 31.700 -0.045 0.000 1.188 139 S N -1.699 114.000 115.700 -0.003 0.000 2.688 139 S HA 0.396 4.878 4.470 0.019 0.000 0.275 139 S C -1.865 172.813 174.600 0.130 0.000 1.175 139 S CA -0.654 57.591 58.200 0.074 0.000 0.818 139 S CB 0.105 63.463 63.200 0.262 0.000 1.157 139 S HN 0.450 nan 8.310 nan 0.000 0.482 140 W N 4.576 125.851 121.300 -0.042 0.000 2.417 140 W HA 0.294 4.966 4.660 0.019 0.000 0.332 140 W C -1.666 174.760 176.519 -0.154 0.000 1.413 140 W CA -1.505 55.715 57.345 -0.208 0.000 1.299 140 W CB 0.376 29.557 29.460 -0.465 0.000 1.304 140 W HN 0.508 nan 8.180 nan 0.000 0.565 141 P HA -0.291 nan 4.420 nan 0.000 0.218 141 P C 1.125 178.135 177.300 -0.483 0.000 1.148 141 P CA 1.924 64.837 63.100 -0.312 0.000 0.822 141 P CB 0.252 31.800 31.700 -0.254 0.000 0.784 142 N N -0.886 117.190 118.700 -1.040 0.000 2.512 142 N HA -0.121 4.631 4.740 0.019 0.000 0.183 142 N C 1.696 176.856 175.510 -0.582 0.000 1.073 142 N CA 0.613 53.056 53.050 -1.013 0.000 0.911 142 N CB -0.794 36.654 38.487 -1.732 0.000 0.964 142 N HN 0.321 nan 8.380 nan 0.000 0.447 143 H N -0.322 118.559 119.070 -0.314 0.000 2.293 143 H HA -0.102 4.466 4.556 0.019 0.000 0.300 143 H C 1.975 177.334 175.328 0.052 0.000 1.082 143 H CA 1.468 57.529 56.048 0.022 0.000 1.308 143 H CB 0.170 30.069 29.762 0.228 0.000 1.375 143 H HN 0.163 nan 8.280 nan 0.000 0.495 144 K N 0.572 121.062 120.400 0.150 0.000 2.057 144 K HA -0.137 4.195 4.320 0.019 0.000 0.207 144 K C 2.263 178.877 176.600 0.024 0.000 1.049 144 K CA 1.651 57.997 56.287 0.098 0.000 0.931 144 K CB 0.066 32.576 32.500 0.016 0.000 0.714 144 K HN 0.124 nan 8.250 nan 0.000 0.440 145 S N 0.446 116.101 115.700 -0.076 0.000 2.368 145 S HA -0.114 4.367 4.470 0.019 0.000 0.225 145 S C 1.972 176.501 174.600 -0.118 0.000 1.030 145 S CA 1.333 59.468 58.200 -0.109 0.000 0.999 145 S CB -0.175 62.922 63.200 -0.172 0.000 0.844 145 S HN 0.133 nan 8.310 nan 0.000 0.459 146 V N 1.079 120.878 119.914 -0.192 0.000 2.307 146 V HA -0.116 4.016 4.120 0.019 0.000 0.245 146 V C 1.966 177.906 176.094 -0.256 0.000 1.045 146 V CA 1.630 63.769 62.300 -0.269 0.000 1.024 146 V CB -0.814 30.761 31.823 -0.414 0.000 0.651 146 V HN 0.383 nan 8.190 nan 0.000 0.449 147 F N 0.818 120.776 119.950 0.012 0.000 2.186 147 F HA -0.099 4.440 4.527 0.020 0.000 0.299 147 F C 2.215 178.004 175.800 -0.018 0.000 1.090 147 F CA 1.545 59.545 58.000 0.001 0.000 1.307 147 F CB -1.071 37.919 39.000 -0.016 0.000 1.019 147 F HN 0.202 nan 8.300 nan 0.000 0.489 148 N N -0.294 118.476 118.700 0.117 0.000 2.166 148 N HA -0.177 4.574 4.740 0.019 0.000 0.186 148 N C 2.000 177.524 175.510 0.022 0.000 1.019 148 N CA 1.233 54.312 53.050 0.048 0.000 0.856 148 N CB -0.174 38.319 38.487 0.011 0.000 0.993 148 N HN 0.257 nan 8.380 nan 0.000 0.426 149 S N 0.433 116.133 115.700 0.000 0.000 2.419 149 S HA -0.024 4.457 4.470 0.019 0.000 0.233 149 S C 1.809 176.415 174.600 0.010 0.000 1.016 149 S CA 0.854 59.048 58.200 -0.009 0.000 0.974 149 S CB -0.098 63.083 63.200 -0.033 0.000 0.786 149 S HN 0.307 nan 8.310 nan 0.000 0.492 150 A N 0.489 123.329 122.820 0.033 0.000 2.251 150 A HA 0.583 4.914 4.320 0.019 0.000 0.209 150 A C 1.664 179.277 177.584 0.049 0.000 1.187 150 A CA 0.466 52.534 52.037 0.052 0.000 0.823 150 A CB -0.982 18.073 19.000 0.093 0.000 0.846 150 A HN 1.564 nan 8.150 nan 0.000 0.486 151 G N -1.360 107.464 108.800 0.040 0.000 2.131 151 G HA2 -0.185 3.786 3.960 0.019 0.000 0.223 151 G HA3 -0.185 3.786 3.960 0.019 0.000 0.223 151 G C 0.063 174.978 174.900 0.026 0.000 0.990 151 G CA 0.363 45.478 45.100 0.025 0.000 0.671 151 G HN 0.406 nan 8.290 nan 0.000 0.521 155 V N 2.119 121.924 119.914 -0.181 0.000 2.459 155 V HA 0.619 4.751 4.120 0.019 0.000 0.295 155 V C -0.220 175.659 176.094 -0.358 0.000 1.029 155 V CA -0.779 61.369 62.300 -0.253 0.000 0.874 155 V CB 1.453 33.205 31.823 -0.118 0.000 0.985 155 V HN 0.567 nan 8.190 nan 0.000 0.438 156 R N 2.721 122.862 120.500 -0.597 0.000 2.778 156 R HA 0.663 5.015 4.340 0.019 0.000 0.277 156 R C -0.706 175.322 176.300 -0.453 0.000 0.977 156 R CA -0.739 54.913 56.100 -0.745 0.000 0.950 156 R CB 2.335 31.602 30.300 -1.722 0.000 1.165 156 R HN 0.740 nan 8.270 nan 0.000 0.474 157 E N 1.316 121.395 120.200 -0.201 0.000 2.207 157 E HA 0.347 4.709 4.350 0.019 0.000 0.270 157 E C -1.059 175.692 176.600 0.252 0.000 0.927 157 E CA -0.794 55.591 56.400 -0.024 0.000 0.799 157 E CB 1.860 31.526 29.700 -0.057 0.000 1.172 157 E HN 0.437 nan 8.360 nan 0.000 0.404 158 Y N -0.608 119.823 120.300 0.217 0.000 2.446 158 Y HA 0.724 5.285 4.550 0.019 0.000 0.345 158 Y C -0.215 175.772 175.900 0.145 0.000 0.984 158 Y CA -1.643 56.574 58.100 0.194 0.000 1.058 158 Y CB 0.701 39.230 38.460 0.114 0.000 1.220 158 Y HN 0.522 nan 8.280 nan 0.000 0.455 159 A N 2.599 125.600 122.820 0.301 0.000 2.520 159 A HA 0.250 4.581 4.320 0.019 0.000 0.235 159 A C -0.614 177.173 177.584 0.338 0.000 1.065 159 A CA 0.713 52.884 52.037 0.222 0.000 0.764 159 A CB -0.233 18.850 19.000 0.138 0.000 1.002 159 A HN 1.086 nan 8.150 nan 0.000 0.502 160 Y N 0.703 121.060 120.300 0.095 0.000 3.299 160 Y HA 0.220 4.781 4.550 0.020 0.000 0.195 160 Y C -0.227 175.721 175.900 0.080 0.000 0.972 160 Y CA 0.044 58.195 58.100 0.086 0.000 1.633 160 Y CB 0.089 38.544 38.460 -0.008 0.000 1.465 160 Y HN 0.653 nan 8.280 nan 0.000 0.367 161 Y N 3.104 123.441 120.300 0.063 0.000 2.308 161 Y HA 0.352 4.914 4.550 0.020 0.000 0.329 161 Y C -0.458 175.431 175.900 -0.018 0.000 1.111 161 Y CA -0.970 57.120 58.100 -0.017 0.000 1.179 161 Y CB 0.681 39.180 38.460 0.065 0.000 1.201 161 Y HN 0.125 nan 8.280 nan 0.000 0.483 162 D N 4.989 125.012 120.400 -0.629 0.000 2.456 162 D HA 0.251 4.902 4.640 0.019 0.000 0.219 162 D C 0.612 176.408 176.300 -0.839 0.000 1.126 162 D CA 0.241 53.925 54.000 -0.526 0.000 0.890 162 D CB 1.244 41.805 40.800 -0.399 0.000 1.025 162 D HN 0.828 nan 8.370 nan 0.000 0.511 163 A N 4.140 126.675 122.820 -0.475 0.000 1.978 163 A HA -0.191 4.140 4.320 0.019 0.000 0.220 163 A C 1.871 179.126 177.584 -0.548 0.000 1.170 163 A CA 1.316 53.166 52.037 -0.312 0.000 0.636 163 A CB -0.167 18.835 19.000 0.003 0.000 0.810 163 A HN 0.656 nan 8.150 nan 0.000 0.448 164 E N -0.541 119.382 120.200 -0.461 0.000 2.046 164 E HA -0.130 4.231 4.350 0.019 0.000 0.190 164 E C 1.165 177.410 176.600 -0.591 0.000 0.982 164 E CA 1.321 57.454 56.400 -0.446 0.000 0.800 164 E CB -0.136 29.414 29.700 -0.251 0.000 0.756 164 E HN 0.687 nan 8.360 nan 0.000 0.449 165 N N -0.325 118.065 118.700 -0.516 0.000 2.280 165 N HA 0.006 4.758 4.740 0.019 0.000 0.192 165 N C -0.826 174.462 175.510 -0.370 0.000 1.109 165 N CA 0.126 52.953 53.050 -0.373 0.000 0.855 165 N CB 0.402 38.755 38.487 -0.222 0.000 0.974 165 N HN 0.124 nan 8.380 nan 0.000 0.482 166 H N -0.803 117.997 119.070 -0.451 0.000 2.692 166 H HA -0.163 4.405 4.556 0.020 0.000 0.316 166 H C -0.137 175.048 175.328 -0.239 0.000 1.176 166 H CA 1.237 57.009 56.048 -0.459 0.000 1.142 166 H CB -1.910 27.509 29.762 -0.570 0.000 1.475 166 H HN 0.239 nan 8.280 nan 0.000 0.423 167 T N -0.794 113.573 114.554 -0.313 0.000 2.778 167 T HA 0.550 4.911 4.350 0.019 0.000 0.293 167 T C -0.413 174.163 174.700 -0.206 0.000 1.144 167 T CA -0.827 61.194 62.100 -0.130 0.000 1.010 167 T CB 2.007 70.816 68.868 -0.098 0.000 1.325 167 T HN 0.246 nan 8.240 nan 0.000 0.515 168 L N 2.564 123.693 121.223 -0.157 0.000 2.313 168 L HA 0.392 4.744 4.340 0.019 0.000 0.282 168 L C -0.441 176.324 176.870 -0.174 0.000 1.092 168 L CA -0.326 54.353 54.840 -0.268 0.000 0.831 168 L CB 0.569 42.437 42.059 -0.318 0.000 1.159 168 L HN 0.627 nan 8.230 nan 0.000 0.442 169 D N 4.358 124.653 120.400 -0.175 0.000 2.483 169 D HA -0.029 4.623 4.640 0.019 0.000 0.220 169 D C 0.749 177.043 176.300 -0.009 0.000 1.173 169 D CA -0.059 53.893 54.000 -0.079 0.000 0.964 169 D CB 0.385 41.134 40.800 -0.084 0.000 1.046 169 D HN 0.472 nan 8.370 nan 0.000 0.517 170 F N 2.316 122.191 119.950 -0.126 0.000 2.216 170 F HA -0.142 4.397 4.527 0.019 0.000 0.300 170 F C 1.703 177.480 175.800 -0.039 0.000 1.085 170 F CA 1.189 59.137 58.000 -0.088 0.000 1.326 170 F CB 0.374 39.324 39.000 -0.084 0.000 1.027 170 F HN 0.314 nan 8.300 nan 0.000 0.497 171 D N -0.093 120.324 120.400 0.027 0.000 2.149 171 D HA -0.107 4.545 4.640 0.019 0.000 0.201 171 D C 2.340 178.599 176.300 -0.070 0.000 0.972 171 D CA 1.328 55.308 54.000 -0.033 0.000 0.835 171 D CB -0.417 40.391 40.800 0.014 0.000 0.966 171 D HN 0.354 nan 8.370 nan 0.000 0.476 172 A N 1.117 123.911 122.820 -0.044 0.000 1.968 172 A HA -0.061 4.271 4.320 0.019 0.000 0.217 172 A C 2.231 179.800 177.584 -0.024 0.000 1.169 172 A CA 0.505 52.530 52.037 -0.021 0.000 0.638 172 A CB -0.610 18.391 19.000 0.001 0.000 0.812 172 A HN 0.225 nan 8.150 nan 0.000 0.446 173 L N -0.276 120.908 121.223 -0.065 0.000 1.976 173 L HA -0.156 4.196 4.340 0.019 0.000 0.209 173 L C 2.287 179.049 176.870 -0.179 0.000 1.071 173 L CA 1.437 56.240 54.840 -0.061 0.000 0.746 173 L CB -0.270 41.722 42.059 -0.112 0.000 0.890 173 L HN 0.279 nan 8.230 nan 0.000 0.432 174 I N 0.638 121.022 120.570 -0.310 0.000 2.127 174 I HA -0.325 3.857 4.170 0.019 0.000 0.241 174 I C 2.335 178.381 176.117 -0.119 0.000 1.075 174 I CA 1.529 62.681 61.300 -0.246 0.000 1.334 174 I CB -1.793 36.035 38.000 -0.287 0.000 1.040 174 I HN 0.452 nan 8.210 nan 0.000 0.405 175 N N 0.413 119.058 118.700 -0.092 0.000 2.149 175 N HA -0.166 4.586 4.740 0.019 0.000 0.188 175 N C 2.054 177.540 175.510 -0.040 0.000 1.019 175 N CA 1.566 54.588 53.050 -0.047 0.000 0.857 175 N CB -0.293 38.177 38.487 -0.027 0.000 0.997 175 N HN 0.285 nan 8.380 nan 0.000 0.426 176 S N 0.777 116.455 115.700 -0.036 0.000 2.382 176 S HA 0.054 4.536 4.470 0.019 0.000 0.228 176 S C 1.899 176.415 174.600 -0.140 0.000 1.027 176 S CA 0.530 58.727 58.200 -0.004 0.000 0.991 176 S CB -0.094 63.160 63.200 0.091 0.000 0.823 176 S HN 0.231 nan 8.310 nan 0.000 0.469 177 L N 1.608 122.683 121.223 -0.247 0.000 2.478 177 L HA 0.053 4.404 4.340 0.019 0.000 0.223 177 L C 1.875 178.582 176.870 -0.273 0.000 1.140 177 L CA 0.278 54.815 54.840 -0.504 0.000 0.842 177 L CB -0.482 41.247 42.059 -0.550 0.000 0.953 177 L HN 0.297 nan 8.230 nan 0.000 0.452 178 N N 0.410 119.055 118.700 -0.092 0.000 2.443 178 N HA -0.223 4.529 4.740 0.019 0.000 0.184 178 N C 1.595 177.086 175.510 -0.032 0.000 1.037 178 N CA 0.931 53.982 53.050 0.002 0.000 0.896 178 N CB 0.073 38.560 38.487 0.000 0.000 0.959 178 N HN 0.482 nan 8.380 nan 0.000 0.442 179 E N 0.383 120.504 120.200 -0.132 0.000 2.482 179 E HA 0.085 4.446 4.350 0.019 0.000 0.196 179 E C -0.114 176.415 176.600 -0.119 0.000 1.047 179 E CA -0.213 56.154 56.400 -0.054 0.000 0.869 179 E CB 0.191 29.934 29.700 0.072 0.000 0.836 179 E HN 0.180 nan 8.360 nan 0.000 0.520 180 A N 1.545 124.090 122.820 -0.458 0.000 2.354 180 A HA 0.191 4.523 4.320 0.019 0.000 0.281 180 A C -0.247 177.414 177.584 0.129 0.000 1.174 180 A CA -0.360 51.374 52.037 -0.504 0.000 0.828 180 A CB 0.423 18.597 19.000 -1.377 0.000 1.099 180 A HN 0.239 nan 8.150 nan 0.000 0.516 181 Q N 1.103 121.028 119.800 0.208 0.000 2.317 181 Q HA 0.530 4.882 4.340 0.019 0.000 0.229 181 Q C 0.385 176.563 176.000 0.297 0.000 0.984 181 Q CA -0.354 55.586 55.803 0.227 0.000 0.911 181 Q CB 1.044 29.889 28.738 0.179 0.000 1.217 181 Q HN 0.877 nan 8.270 nan 0.000 0.501 182 A N 0.435 123.375 122.820 0.199 0.000 2.488 182 A HA 0.440 4.772 4.320 0.019 0.000 0.249 182 A C 1.053 178.747 177.584 0.183 0.000 1.083 182 A CA 0.692 52.834 52.037 0.175 0.000 0.768 182 A CB -0.666 18.377 19.000 0.072 0.000 1.017 182 A HN 0.956 nan 8.150 nan 0.000 0.496 183 G N 1.980 110.907 108.800 0.211 0.000 2.176 183 G HA2 -0.166 3.805 3.960 0.019 0.000 0.232 183 G HA3 -0.166 3.805 3.960 0.019 0.000 0.232 183 G C -0.092 174.912 174.900 0.174 0.000 0.986 183 G CA 0.256 45.455 45.100 0.165 0.000 0.643 183 G HN 0.784 nan 8.290 nan 0.000 0.522 184 D N -0.007 120.533 120.400 0.233 0.000 2.312 184 D HA 0.562 5.214 4.640 0.019 0.000 0.248 184 D C 0.507 176.905 176.300 0.165 0.000 1.086 184 D CA -0.173 53.953 54.000 0.209 0.000 0.948 184 D CB 1.857 42.832 40.800 0.292 0.000 1.162 184 D HN 0.112 nan 8.370 nan 0.000 0.446 185 V N 1.556 121.527 119.914 0.095 0.000 2.481 185 V HA 0.349 4.481 4.120 0.019 0.000 0.286 185 V C 0.009 176.069 176.094 -0.056 0.000 1.042 185 V CA -0.609 61.700 62.300 0.016 0.000 0.928 185 V CB 1.863 33.641 31.823 -0.076 0.000 0.986 185 V HN 0.225 nan 8.190 nan 0.000 0.462 186 V N 6.009 125.824 119.914 -0.165 0.000 2.444 186 V HA 0.424 4.556 4.120 0.019 0.000 0.294 186 V C -0.276 175.463 176.094 -0.591 0.000 1.022 186 V CA -0.497 61.553 62.300 -0.417 0.000 0.850 186 V CB 1.685 33.086 31.823 -0.702 0.000 0.992 186 V HN 0.710 nan 8.190 nan 0.000 0.426 187 L N 5.468 126.387 121.223 -0.506 0.000 2.292 187 L HA 0.653 5.004 4.340 0.019 0.000 0.284 187 L C -1.344 175.186 176.870 -0.567 0.000 1.065 187 L CA 0.006 54.569 54.840 -0.463 0.000 0.806 187 L CB 0.753 42.608 42.059 -0.339 0.000 1.175 187 L HN 0.499 nan 8.230 nan 0.000 0.431 188 F N 2.537 122.339 119.950 -0.248 0.000 2.551 188 F HA 0.424 4.962 4.527 0.019 0.000 0.316 188 F C 0.075 175.867 175.800 -0.013 0.000 1.089 188 F CA -0.682 57.213 58.000 -0.176 0.000 0.915 188 F CB 1.361 39.933 39.000 -0.712 0.000 1.186 188 F HN 0.376 nan 8.300 nan 0.000 0.456 189 H N 1.586 120.865 119.070 0.348 0.000 2.620 189 H HA 0.159 4.727 4.556 0.020 0.000 0.313 189 H C 1.006 176.687 175.328 0.588 0.000 1.075 189 H CA 0.206 56.488 56.048 0.390 0.000 1.397 189 H CB 1.642 31.597 29.762 0.321 0.000 1.446 189 H HN 0.960 nan 8.280 nan 0.000 0.493 190 G N 3.005 112.232 108.800 0.711 0.000 2.440 190 G HA2 -0.185 3.787 3.960 0.019 0.000 0.218 190 G HA3 -0.185 3.787 3.960 0.019 0.000 0.218 190 G C 0.555 175.925 174.900 0.783 0.000 1.154 190 G CA 1.209 46.714 45.100 0.675 0.000 0.767 190 G HN 0.782 nan 8.290 nan 0.000 0.552 191 C N -5.349 114.416 119.300 0.776 0.000 3.275 191 C HA 0.505 4.977 4.460 0.019 0.000 0.340 191 C C 0.325 175.608 174.990 0.488 0.000 1.366 191 C CA -0.962 58.426 59.018 0.617 0.000 1.227 191 C CB 0.623 28.683 27.740 0.533 0.000 1.512 191 C HN 0.959 nan 8.230 nan 0.000 0.461 192 C N 2.324 121.844 119.300 0.368 0.000 3.896 192 C HA -0.124 4.347 4.460 0.019 0.000 0.300 192 C C 0.579 175.722 174.990 0.256 0.000 1.322 192 C CA 1.124 60.273 59.018 0.218 0.000 2.130 192 C CB -3.311 24.448 27.740 0.032 0.000 1.363 192 C HN 1.263 nan 8.230 nan 0.000 0.642 193 H N 1.885 121.082 119.070 0.212 0.000 3.167 193 H HA 0.001 4.568 4.556 0.020 0.000 0.306 193 H C 0.575 175.920 175.328 0.028 0.000 0.965 193 H CA 1.674 57.762 56.048 0.067 0.000 1.408 193 H CB 0.394 30.139 29.762 -0.028 0.000 1.406 193 H HN 0.820 nan 8.280 nan 0.000 0.576 194 N N 6.608 125.124 118.700 -0.307 0.000 2.425 194 N HA 0.140 4.892 4.740 0.019 0.000 0.268 194 N C -1.930 173.334 175.510 -0.409 0.000 0.991 194 N CA -1.873 51.090 53.050 -0.147 0.000 0.931 194 N CB 1.429 39.965 38.487 0.082 0.000 1.130 194 N HN 0.423 nan 8.380 nan 0.000 0.493 195 P HA 0.030 nan 4.420 nan 0.000 0.257 195 P C 1.083 178.231 177.300 -0.254 0.000 1.241 195 P CA 0.465 63.377 63.100 -0.314 0.000 0.816 195 P CB 0.301 31.812 31.700 -0.315 0.000 1.150 196 T N -3.666 110.731 114.554 -0.263 0.000 2.904 196 T HA 0.090 4.451 4.350 0.019 0.000 0.267 196 T C 1.752 176.498 174.700 0.076 0.000 1.059 196 T CA 1.452 63.388 62.100 -0.274 0.000 1.137 196 T CB -1.417 67.213 68.868 -0.398 0.000 0.879 196 T HN 0.196 nan 8.240 nan 0.000 0.467 197 G N 1.183 110.096 108.800 0.189 0.000 2.162 197 G HA2 -0.177 3.794 3.960 0.019 0.000 0.260 197 G HA3 -0.177 3.794 3.960 0.019 0.000 0.260 197 G C 0.007 175.044 174.900 0.227 0.000 0.976 197 G CA 0.152 45.376 45.100 0.207 0.000 0.655 197 G HN 0.600 nan 8.290 nan 0.000 0.533 198 I N 1.824 122.538 120.570 0.239 0.000 2.312 198 I HA 0.412 4.593 4.170 0.019 0.000 0.290 198 I C -0.523 175.734 176.117 0.234 0.000 1.008 198 I CA -0.884 60.542 61.300 0.210 0.000 1.226 198 I CB 1.125 39.236 38.000 0.185 0.000 1.371 198 I HN -0.034 nan 8.210 nan 0.000 0.468 199 D N 7.874 128.399 120.400 0.209 0.000 2.269 199 D HA 0.508 5.160 4.640 0.019 0.000 0.244 199 D C -2.315 174.005 176.300 0.034 0.000 0.992 199 D CA -1.336 52.799 54.000 0.225 0.000 0.894 199 D CB 1.491 42.496 40.800 0.342 0.000 1.248 199 D HN 0.185 nan 8.370 nan 0.000 0.468 200 P HA 0.130 nan 4.420 nan 0.000 0.272 200 P C 0.026 177.158 177.300 -0.281 0.000 1.223 200 P CA -0.294 62.549 63.100 -0.428 0.000 0.784 200 P CB 0.386 31.498 31.700 -0.980 0.000 0.923 201 T N -0.357 114.076 114.554 -0.202 0.000 2.788 201 T HA 0.077 4.438 4.350 0.019 0.000 0.287 201 T C 1.117 175.868 174.700 0.085 0.000 1.007 201 T CA -0.589 61.493 62.100 -0.030 0.000 1.005 201 T CB 0.229 69.053 68.868 -0.072 0.000 1.012 201 T HN 0.177 nan 8.240 nan 0.000 0.530 202 L N 0.631 121.978 121.223 0.207 0.000 2.079 202 L HA -0.027 4.325 4.340 0.019 0.000 0.210 202 L C 2.382 179.380 176.870 0.213 0.000 1.081 202 L CA 1.907 56.927 54.840 0.301 0.000 0.752 202 L CB -1.162 41.013 42.059 0.193 0.000 0.896 202 L HN 0.799 nan 8.230 nan 0.000 0.433 203 E N -0.716 119.530 120.200 0.077 0.000 2.150 203 E HA -0.185 4.177 4.350 0.019 0.000 0.193 203 E C 2.205 178.799 176.600 -0.010 0.000 0.985 203 E CA 1.197 57.612 56.400 0.026 0.000 0.814 203 E CB -0.185 29.495 29.700 -0.033 0.000 0.752 203 E HN 0.638 nan 8.360 nan 0.000 0.466 204 Q N -1.047 118.671 119.800 -0.136 0.000 2.123 204 Q HA -0.113 4.239 4.340 0.019 0.000 0.199 204 Q C 1.816 177.884 176.000 0.115 0.000 0.966 204 Q CA 1.041 56.671 55.803 -0.289 0.000 0.845 204 Q CB -0.228 28.075 28.738 -0.725 0.000 0.907 204 Q HN 0.415 nan 8.270 nan 0.000 0.439 205 W N 1.596 122.978 121.300 0.137 0.000 2.355 205 W HA -0.196 4.476 4.660 0.020 0.000 0.309 205 W C 2.377 179.016 176.519 0.200 0.000 1.206 205 W CA 0.789 58.281 57.345 0.245 0.000 1.284 205 W CB 0.044 29.645 29.460 0.235 0.000 1.145 205 W HN 0.213 nan 8.180 nan 0.000 0.502 206 Q N -0.755 119.258 119.800 0.354 0.000 2.124 206 Q HA -0.180 4.171 4.340 0.019 0.000 0.202 206 Q C 1.992 178.060 176.000 0.114 0.000 0.977 206 Q CA 2.100 58.005 55.803 0.171 0.000 0.850 206 Q CB -0.591 28.216 28.738 0.115 0.000 0.901 206 Q HN 0.212 nan 8.270 nan 0.000 0.429 207 T N 1.162 115.815 114.554 0.166 0.000 2.821 207 T HA -0.063 4.299 4.350 0.019 0.000 0.267 207 T C 1.827 176.637 174.700 0.183 0.000 1.046 207 T CA 0.754 62.958 62.100 0.172 0.000 1.139 207 T CB -0.088 68.944 68.868 0.274 0.000 0.871 207 T HN 0.167 nan 8.240 nan 0.000 0.454 208 L N 0.723 122.116 121.223 0.283 0.000 2.056 208 L HA -0.031 4.321 4.340 0.019 0.000 0.207 208 L C 3.086 179.978 176.870 0.037 0.000 1.078 208 L CA 1.129 56.151 54.840 0.303 0.000 0.749 208 L CB -0.719 41.627 42.059 0.479 0.000 0.901 208 L HN 0.225 nan 8.230 nan 0.000 0.433 209 A N -0.052 122.564 122.820 -0.340 0.000 1.883 209 A HA -0.323 4.009 4.320 0.019 0.000 0.217 209 A C 2.203 179.560 177.584 -0.380 0.000 1.186 209 A CA 2.203 53.686 52.037 -0.922 0.000 0.624 209 A CB -0.633 17.947 19.000 -0.700 0.000 0.822 209 A HN 0.446 nan 8.150 nan 0.000 0.444 210 Q N -0.499 119.176 119.800 -0.209 0.000 2.020 210 Q HA -0.155 4.196 4.340 0.019 0.000 0.202 210 Q C 1.866 177.757 176.000 -0.182 0.000 0.982 210 Q CA 2.015 57.716 55.803 -0.170 0.000 0.838 210 Q CB -0.640 28.043 28.738 -0.093 0.000 0.899 210 Q HN 0.492 nan 8.270 nan 0.000 0.423 211 L N 0.164 121.307 121.223 -0.133 0.000 2.042 211 L HA -0.135 4.217 4.340 0.019 0.000 0.210 211 L C 2.381 178.975 176.870 -0.459 0.000 1.076 211 L CA 2.403 57.112 54.840 -0.218 0.000 0.749 211 L CB -1.331 40.682 42.059 -0.076 0.000 0.893 211 L HN 0.383 nan 8.230 nan 0.000 0.432 212 S N -1.282 114.280 115.700 -0.229 0.000 2.359 212 S HA -0.195 4.287 4.470 0.019 0.000 0.223 212 S C 1.992 176.489 174.600 -0.171 0.000 1.039 212 S CA 1.780 59.929 58.200 -0.085 0.000 1.042 212 S CB -0.504 63.042 63.200 0.576 0.000 0.915 212 S HN 0.331 nan 8.310 nan 0.000 0.439 213 V N 1.862 121.647 119.914 -0.215 0.000 2.332 213 V HA -0.174 3.957 4.120 0.019 0.000 0.248 213 V C 2.572 178.512 176.094 -0.257 0.000 1.055 213 V CA 2.378 64.496 62.300 -0.303 0.000 1.038 213 V CB -0.838 30.737 31.823 -0.413 0.000 0.651 213 V HN 0.640 nan 8.190 nan 0.000 0.450 214 E N -0.044 119.979 120.200 -0.295 0.000 2.106 214 E HA -0.222 4.139 4.350 0.019 0.000 0.192 214 E C 2.028 178.433 176.600 -0.324 0.000 0.984 214 E CA 0.988 57.228 56.400 -0.267 0.000 0.806 214 E CB 0.062 29.618 29.700 -0.240 0.000 0.750 214 E HN 0.401 nan 8.360 nan 0.000 0.458 215 K N -0.560 119.502 120.400 -0.563 0.000 2.418 215 K HA 0.053 4.384 4.320 0.019 0.000 0.195 215 K C 0.970 177.282 176.600 -0.480 0.000 1.035 215 K CA 0.812 56.704 56.287 -0.658 0.000 1.003 215 K CB 0.523 32.221 32.500 -1.336 0.000 0.793 215 K HN 0.310 nan 8.250 nan 0.000 0.494 216 G N 1.874 110.462 108.800 -0.353 0.000 2.248 216 G HA2 -0.168 3.804 3.960 0.019 0.000 0.263 216 G HA3 -0.168 3.804 3.960 0.019 0.000 0.263 216 G C -0.445 174.523 174.900 0.112 0.000 1.082 216 G CA -0.201 44.853 45.100 -0.077 0.000 0.863 216 G HN 0.066 nan 8.290 nan 0.000 0.495 217 W N -1.162 120.221 121.300 0.138 0.000 2.359 217 W HA 0.702 5.373 4.660 0.019 0.000 0.344 217 W C 0.206 176.833 176.519 0.179 0.000 1.170 217 W CA -1.750 55.675 57.345 0.132 0.000 1.296 217 W CB 0.792 30.324 29.460 0.120 0.000 1.197 217 W HN 0.215 nan 8.180 nan 0.000 0.618 218 L N 4.850 126.299 121.223 0.376 0.000 2.264 218 L HA 0.451 4.803 4.340 0.019 0.000 0.287 218 L C -2.394 174.620 176.870 0.241 0.000 1.039 218 L CA -2.101 52.900 54.840 0.268 0.000 0.829 218 L CB 0.530 42.709 42.059 0.200 0.000 1.211 218 L HN -0.037 nan 8.230 nan 0.000 0.427 219 P HA 0.249 nan 4.420 nan 0.000 0.276 219 P C -1.452 175.998 177.300 0.250 0.000 1.230 219 P CA -0.268 63.014 63.100 0.303 0.000 0.776 219 P CB 0.997 32.953 31.700 0.427 0.000 0.888 220 L N 5.079 126.385 121.223 0.138 0.000 2.406 220 L HA 0.545 4.897 4.340 0.019 0.000 0.270 220 L C -1.738 175.191 176.870 0.098 0.000 0.982 220 L CA -0.641 54.292 54.840 0.155 0.000 0.843 220 L CB 0.232 42.333 42.059 0.069 0.000 1.225 220 L HN 0.095 nan 8.230 nan 0.000 0.412 221 F N 3.087 123.074 119.950 0.060 0.000 2.404 221 F HA 0.415 4.954 4.527 0.019 0.000 0.339 221 F C 0.472 176.312 175.800 0.066 0.000 1.105 221 F CA -0.276 57.751 58.000 0.045 0.000 1.087 221 F CB 1.298 40.235 39.000 -0.105 0.000 1.143 221 F HN 0.462 nan 8.300 nan 0.000 0.491 222 D N 3.579 124.102 120.400 0.205 0.000 2.427 222 D HA 0.142 4.793 4.640 0.019 0.000 0.226 222 D C -1.398 175.075 176.300 0.288 0.000 1.076 222 D CA -0.215 53.882 54.000 0.162 0.000 0.849 222 D CB 0.312 41.136 40.800 0.039 0.000 1.052 222 D HN 0.191 nan 8.370 nan 0.000 0.515 223 F N 3.426 123.398 119.950 0.036 0.000 2.310 223 F HA 0.486 5.025 4.527 0.021 0.000 0.365 223 F C 0.535 176.277 175.800 -0.098 0.000 1.080 223 F CA -1.182 56.828 58.000 0.017 0.000 1.187 223 F CB 0.883 39.872 39.000 -0.019 0.000 1.465 223 F HN 0.469 nan 8.300 nan 0.000 0.496 224 A N 3.110 125.845 122.820 -0.141 0.000 2.390 224 A HA 0.171 4.502 4.320 0.019 0.000 0.232 224 A C -0.080 177.101 177.584 -0.671 0.000 1.233 224 A CA 0.310 52.077 52.037 -0.450 0.000 0.907 224 A CB -0.234 18.414 19.000 -0.586 0.000 0.967 224 A HN 0.531 nan 8.150 nan 0.000 0.512 225 Y N -0.053 120.130 120.300 -0.194 0.000 2.715 225 Y HA 0.285 4.847 4.550 0.020 0.000 0.255 225 Y C 0.588 176.434 175.900 -0.089 0.000 1.139 225 Y CA -0.866 57.202 58.100 -0.052 0.000 1.151 225 Y CB -0.018 38.439 38.460 -0.004 0.000 1.201 225 Y HN 0.398 nan 8.280 nan 0.000 0.556 226 Q N 0.739 120.277 119.800 -0.437 0.000 2.263 226 Q HA 0.319 4.671 4.340 0.019 0.000 0.289 226 Q C 1.192 177.127 176.000 -0.109 0.000 1.061 226 Q CA 1.614 57.123 55.803 -0.491 0.000 0.927 226 Q CB 0.223 28.494 28.738 -0.780 0.000 1.154 226 Q HN 0.779 nan 8.270 nan 0.000 0.378 227 G N 3.292 112.052 108.800 -0.067 0.000 2.218 227 G HA2 -0.267 3.704 3.960 0.019 0.000 0.216 227 G HA3 -0.267 3.704 3.960 0.019 0.000 0.216 227 G C 0.198 174.933 174.900 -0.275 0.000 0.994 227 G CA 0.084 45.071 45.100 -0.189 0.000 0.637 227 G HN 0.661 nan 8.290 nan 0.000 0.505 228 F N 1.374 121.314 119.950 -0.018 0.000 2.776 228 F HA 0.569 5.107 4.527 0.018 0.000 0.300 228 F C 2.432 178.234 175.800 0.003 0.000 1.116 228 F CA 1.204 59.199 58.000 -0.010 0.000 1.375 228 F CB 0.366 39.383 39.000 0.027 0.000 1.109 228 F HN 0.368 nan 8.300 nan 0.000 0.585 229 A N 0.405 123.329 122.820 0.173 0.000 1.896 229 A HA 0.175 4.506 4.320 0.019 0.000 0.213 229 A C 1.993 179.633 177.584 0.093 0.000 1.306 229 A CA 0.702 52.830 52.037 0.150 0.000 0.626 229 A CB -0.030 19.087 19.000 0.194 0.000 0.994 229 A HN 0.245 nan 8.150 nan 0.000 0.475 230 R N -2.353 118.191 120.500 0.074 0.000 2.444 230 R HA 0.427 4.779 4.340 0.019 0.000 0.201 230 R C 0.607 176.902 176.300 -0.009 0.000 0.861 230 R CA 0.630 56.754 56.100 0.039 0.000 1.034 230 R CB 1.136 31.475 30.300 0.066 0.000 1.347 230 R HN 0.641 nan 8.270 nan 0.000 0.659 234 E N 1.348 121.570 120.200 0.037 0.000 2.072 234 E HA -0.152 4.209 4.350 0.019 0.000 0.190 234 E C 1.606 178.240 176.600 0.057 0.000 0.982 234 E CA 1.497 57.924 56.400 0.046 0.000 0.803 234 E CB 0.133 29.849 29.700 0.027 0.000 0.755 234 E HN 0.455 nan 8.360 nan 0.000 0.453 235 E N 1.111 121.345 120.200 0.055 0.000 2.110 235 E HA -0.158 4.204 4.350 0.019 0.000 0.193 235 E C 1.567 178.238 176.600 0.118 0.000 0.988 235 E CA 1.219 57.664 56.400 0.074 0.000 0.804 235 E CB -0.098 29.642 29.700 0.067 0.000 0.745 235 E HN 0.156 nan 8.360 nan 0.000 0.458 236 D N -0.285 120.204 120.400 0.148 0.000 2.310 236 D HA -0.044 4.608 4.640 0.019 0.000 0.212 236 D C 1.199 177.695 176.300 0.327 0.000 0.965 236 D CA 1.054 55.204 54.000 0.250 0.000 0.879 236 D CB -0.017 40.920 40.800 0.229 0.000 0.921 236 D HN 0.220 nan 8.370 nan 0.000 0.510 237 A N 0.166 123.107 122.820 0.201 0.000 2.308 237 A HA 0.054 4.385 4.320 0.019 0.000 0.217 237 A C 1.721 179.216 177.584 -0.149 0.000 1.216 237 A CA -0.060 51.983 52.037 0.010 0.000 0.864 237 A CB -0.072 18.942 19.000 0.024 0.000 0.902 237 A HN 0.069 nan 8.150 nan 0.000 0.499 238 E N 0.125 120.283 120.200 -0.071 0.000 2.085 238 E HA -0.174 4.188 4.350 0.019 0.000 0.194 238 E C 2.073 178.527 176.600 -0.243 0.000 0.994 238 E CA 1.080 57.429 56.400 -0.086 0.000 0.801 238 E CB -0.243 29.468 29.700 0.019 0.000 0.743 238 E HN 0.602 nan 8.360 nan 0.000 0.453 239 G N 1.639 110.111 108.800 -0.547 0.000 2.421 239 G HA2 -0.256 3.715 3.960 0.019 0.000 0.216 239 G HA3 -0.256 3.715 3.960 0.019 0.000 0.216 239 G C 1.591 175.985 174.900 -0.844 0.000 1.171 239 G CA 0.730 45.079 45.100 -1.253 0.000 0.775 239 G HN 0.174 nan 8.290 nan 0.000 0.543 240 L N 0.652 121.330 121.223 -0.909 0.000 2.017 240 L HA 0.045 4.397 4.340 0.019 0.000 0.208 240 L C 2.800 179.406 176.870 -0.440 0.000 1.073 240 L CA 1.759 55.966 54.840 -1.053 0.000 0.745 240 L CB -0.547 40.805 42.059 -1.179 0.000 0.894 240 L HN 0.135 nan 8.230 nan 0.000 0.432 241 R N -0.369 119.972 120.500 -0.265 0.000 2.152 241 R HA -0.074 4.278 4.340 0.019 0.000 0.232 241 R C 2.229 178.524 176.300 -0.008 0.000 1.117 241 R CA 1.024 57.086 56.100 -0.062 0.000 0.981 241 R CB -0.587 29.692 30.300 -0.036 0.000 0.870 241 R HN 0.570 nan 8.270 nan 0.000 0.451 242 A N 0.526 123.342 122.820 -0.005 0.000 1.898 242 A HA -0.124 4.208 4.320 0.019 0.000 0.216 242 A C 1.777 179.435 177.584 0.124 0.000 1.181 242 A CA 1.034 53.114 52.037 0.070 0.000 0.620 242 A CB -0.430 18.645 19.000 0.126 0.000 0.819 242 A HN 0.172 nan 8.150 nan 0.000 0.442 243 F N 0.160 120.102 119.950 -0.014 0.000 2.146 243 F HA -0.010 4.529 4.527 0.020 0.000 0.298 243 F C 2.765 178.656 175.800 0.153 0.000 1.096 243 F CA 0.915 59.005 58.000 0.150 0.000 1.275 243 F CB -0.537 38.515 39.000 0.086 0.000 1.008 243 F HN 0.241 nan 8.300 nan 0.000 0.480 244 A N -0.322 122.614 122.820 0.193 0.000 2.070 244 A HA -0.038 4.293 4.320 0.019 0.000 0.220 244 A C 2.296 179.896 177.584 0.028 0.000 1.159 244 A CA 1.546 53.630 52.037 0.078 0.000 0.656 244 A CB -1.134 17.878 19.000 0.021 0.000 0.800 244 A HN 0.301 nan 8.150 nan 0.000 0.453 245 A N -1.126 121.715 122.820 0.034 0.000 2.016 245 A HA 0.177 4.508 4.320 0.019 0.000 0.217 245 A C 2.019 179.586 177.584 -0.028 0.000 1.162 245 A CA 1.389 53.421 52.037 -0.008 0.000 0.662 245 A CB -0.282 18.713 19.000 -0.008 0.000 0.812 245 A HN 0.519 nan 8.150 nan 0.000 0.450 246 M N -1.473 118.107 119.600 -0.032 0.000 2.379 246 M HA 0.195 4.687 4.480 0.019 0.000 0.265 246 M C -0.095 176.086 176.300 -0.200 0.000 1.095 246 M CA 0.092 55.309 55.300 -0.137 0.000 1.075 246 M CB 0.321 32.782 32.600 -0.231 0.000 1.443 246 M HN 0.233 nan 8.290 nan 0.000 0.519 247 H N 0.946 120.014 119.070 -0.004 0.000 2.481 247 H HA 0.252 4.820 4.556 0.020 0.000 0.339 247 H C 0.240 175.579 175.328 0.020 0.000 1.131 247 H CA 0.204 56.274 56.048 0.038 0.000 1.301 247 H CB 1.612 31.454 29.762 0.133 0.000 1.476 247 H HN 0.107 nan 8.280 nan 0.000 0.529 248 K N 1.236 121.721 120.400 0.142 0.000 2.262 248 K HA 0.064 4.395 4.320 0.019 0.000 0.200 248 K C -0.051 176.612 176.600 0.105 0.000 1.049 248 K CA 0.756 57.091 56.287 0.081 0.000 0.979 248 K CB 0.594 33.128 32.500 0.057 0.000 0.773 248 K HN 0.599 nan 8.250 nan 0.000 0.474 249 E N 0.626 120.930 120.200 0.174 0.000 2.340 249 E HA 0.496 4.858 4.350 0.019 0.000 0.273 249 E C -1.305 175.407 176.600 0.186 0.000 0.891 249 E CA -0.912 55.586 56.400 0.162 0.000 0.757 249 E CB 2.226 32.026 29.700 0.167 0.000 1.231 249 E HN -0.056 nan 8.360 nan 0.000 0.439 250 L N -1.623 119.700 121.223 0.167 0.000 3.020 250 L HA 0.620 4.972 4.340 0.019 0.000 0.273 250 L C -1.848 175.141 176.870 0.198 0.000 1.018 250 L CA -0.766 54.186 54.840 0.187 0.000 0.950 250 L CB 0.939 43.105 42.059 0.178 0.000 1.510 250 L HN 0.591 nan 8.230 nan 0.000 0.404 251 I N 0.840 121.547 120.570 0.227 0.000 2.582 251 I HA 0.733 4.915 4.170 0.019 0.000 0.292 251 I C -1.129 175.124 176.117 0.227 0.000 1.066 251 I CA -1.105 60.326 61.300 0.219 0.000 1.053 251 I CB 2.307 40.448 38.000 0.235 0.000 1.241 251 I HN 0.427 nan 8.210 nan 0.000 0.421 252 V N 4.548 124.572 119.914 0.184 0.000 2.444 252 V HA 0.626 4.758 4.120 0.019 0.000 0.294 252 V C 0.034 176.210 176.094 0.136 0.000 1.022 252 V CA -0.585 61.803 62.300 0.147 0.000 0.850 252 V CB 1.678 33.518 31.823 0.029 0.000 0.992 252 V HN 0.819 nan 8.190 nan 0.000 0.426 253 A N 3.939 126.852 122.820 0.155 0.000 2.273 253 A HA 0.798 5.130 4.320 0.019 0.000 0.320 253 A C 0.271 177.912 177.584 0.095 0.000 1.358 253 A CA -0.325 51.790 52.037 0.130 0.000 0.910 253 A CB 0.613 19.705 19.000 0.152 0.000 1.159 253 A HN 0.983 nan 8.150 nan 0.000 0.526 254 S N 1.464 117.186 115.700 0.036 0.000 2.664 254 S HA 0.859 5.341 4.470 0.019 0.000 0.304 254 S C -0.111 174.384 174.600 -0.175 0.000 1.099 254 S CA -0.521 57.641 58.200 -0.063 0.000 1.003 254 S CB 1.768 64.891 63.200 -0.128 0.000 1.092 254 S HN 1.137 nan 8.310 nan 0.000 0.525 255 S N -0.208 115.297 115.700 -0.324 0.000 2.541 255 S HA 0.605 5.086 4.470 0.019 0.000 0.280 255 S C -1.466 172.875 174.600 -0.432 0.000 1.112 255 S CA -0.592 57.428 58.200 -0.300 0.000 0.925 255 S CB 0.845 63.897 63.200 -0.247 0.000 1.067 255 S HN 0.693 nan 8.310 nan 0.000 0.479 256 Y N 2.036 122.314 120.300 -0.036 0.000 2.531 256 Y HA 0.296 4.859 4.550 0.023 0.000 0.249 256 Y C 2.197 178.077 175.900 -0.033 0.000 1.168 256 Y CA -0.148 57.959 58.100 0.012 0.000 1.226 256 Y CB 0.223 38.631 38.460 -0.086 0.000 1.177 256 Y HN 0.597 nan 8.280 nan 0.000 0.527 257 S N 0.302 115.985 115.700 -0.029 0.000 2.370 257 S HA -0.205 4.277 4.470 0.019 0.000 0.226 257 S C 1.807 176.131 174.600 -0.460 0.000 1.033 257 S CA 1.824 59.914 58.200 -0.185 0.000 1.011 257 S CB -0.009 63.139 63.200 -0.086 0.000 0.852 257 S HN 0.375 nan 8.310 nan 0.000 0.457 258 K N 1.638 121.896 120.400 -0.236 0.000 2.141 258 K HA 0.098 4.429 4.320 0.019 0.000 0.202 258 K C 1.587 178.315 176.600 0.212 0.000 1.045 258 K CA 0.987 57.203 56.287 -0.118 0.000 0.971 258 K CB -0.221 32.185 32.500 -0.157 0.000 0.795 258 K HN 0.376 nan 8.250 nan 0.000 0.459 259 N N -0.139 118.770 118.700 0.349 0.000 2.550 259 N HA -0.084 4.667 4.740 0.019 0.000 0.186 259 N C 0.540 176.206 175.510 0.260 0.000 1.110 259 N CA 0.930 54.199 53.050 0.364 0.000 0.912 259 N CB -0.147 38.525 38.487 0.310 0.000 0.968 259 N HN 0.114 nan 8.380 nan 0.000 0.448 260 F N -0.774 119.285 119.950 0.182 0.000 2.746 260 F HA 0.412 4.948 4.527 0.015 0.000 0.320 260 F C 1.487 177.280 175.800 -0.012 0.000 1.097 260 F CA -0.119 57.950 58.000 0.115 0.000 1.195 260 F CB 0.547 39.511 39.000 -0.059 0.000 1.056 260 F HN 0.128 nan 8.300 nan 0.000 0.562 261 G N 1.591 110.378 108.800 -0.021 0.000 2.283 261 G HA2 -0.309 3.663 3.960 0.019 0.000 0.280 261 G HA3 -0.309 3.663 3.960 0.019 0.000 0.280 261 G C 0.442 175.231 174.900 -0.184 0.000 1.029 261 G CA 0.380 45.358 45.100 -0.204 0.000 0.840 261 G HN 0.410 nan 8.290 nan 0.000 0.505 262 L N -0.424 120.659 121.223 -0.232 0.000 2.984 262 L HA 0.283 4.635 4.340 0.019 0.000 0.246 262 L C 2.080 178.917 176.870 -0.055 0.000 1.268 262 L CA -0.861 53.939 54.840 -0.067 0.000 1.054 262 L CB -0.346 41.694 42.059 -0.031 0.000 1.393 262 L HN 0.299 nan 8.230 nan 0.000 0.532 263 Y N 0.957 121.310 120.300 0.089 0.000 1.997 263 Y HA -0.395 4.165 4.550 0.018 0.000 0.265 263 Y C 2.442 178.367 175.900 0.041 0.000 1.193 263 Y CA 2.091 60.227 58.100 0.059 0.000 1.106 263 Y CB -0.779 37.719 38.460 0.062 0.000 0.940 263 Y HN 0.559 nan 8.280 nan 0.000 0.494 264 N N -0.121 118.716 118.700 0.228 0.000 2.515 264 N HA -0.090 4.661 4.740 0.019 0.000 0.191 264 N C 0.646 176.200 175.510 0.073 0.000 1.182 264 N CA 0.800 53.925 53.050 0.125 0.000 0.879 264 N CB -0.326 38.225 38.487 0.106 0.000 0.984 264 N HN 0.406 nan 8.380 nan 0.000 0.453 265 E N 0.538 120.775 120.200 0.062 0.000 2.472 265 E HA 0.073 4.435 4.350 0.019 0.000 0.196 265 E C -0.266 176.326 176.600 -0.014 0.000 1.033 265 E CA -0.107 56.312 56.400 0.031 0.000 0.886 265 E CB 0.172 29.894 29.700 0.038 0.000 0.944 265 E HN 0.157 nan 8.360 nan 0.000 0.492 266 R N -0.046 120.450 120.500 -0.006 0.000 2.877 266 R HA -0.119 4.233 4.340 0.019 0.000 0.275 266 R C -0.781 175.483 176.300 -0.060 0.000 0.924 266 R CA 0.222 56.304 56.100 -0.031 0.000 0.715 266 R CB -3.029 27.236 30.300 -0.058 0.000 1.761 266 R HN -0.086 nan 8.270 nan 0.000 0.498 267 V N 0.595 120.495 119.914 -0.023 0.000 2.407 267 V HA 0.891 5.022 4.120 0.019 0.000 0.291 267 V C 1.067 177.259 176.094 0.163 0.000 1.018 267 V CA -0.017 62.285 62.300 0.003 0.000 0.842 267 V CB 2.153 33.958 31.823 -0.030 0.000 0.996 267 V HN 0.736 nan 8.190 nan 0.000 0.426 268 G N 2.769 111.681 108.800 0.186 0.000 2.721 268 G HA2 0.929 4.901 3.960 0.019 0.000 0.296 268 G HA3 0.929 4.901 3.960 0.019 0.000 0.296 268 G C -1.439 173.658 174.900 0.329 0.000 1.383 268 G CA -0.201 45.023 45.100 0.207 0.000 0.788 268 G HN 1.165 nan 8.290 nan 0.000 0.500 269 A N -1.626 121.332 122.820 0.231 0.000 2.574 269 A HA 0.626 4.958 4.320 0.019 0.000 0.297 269 A C -1.216 176.468 177.584 0.166 0.000 1.062 269 A CA -0.336 51.861 52.037 0.266 0.000 0.686 269 A CB 1.425 20.590 19.000 0.275 0.000 1.285 269 A HN 1.807 nan 8.150 nan 0.000 0.403 270 C N 2.055 121.467 119.300 0.186 0.000 2.293 270 C HA 0.772 5.244 4.460 0.019 0.000 0.323 270 C C 0.067 175.156 174.990 0.164 0.000 1.240 270 C CA 0.040 59.156 59.018 0.163 0.000 1.497 270 C CB -0.579 27.259 27.740 0.164 0.000 2.171 270 C HN 0.809 nan 8.230 nan 0.000 0.465 271 T N 6.407 121.041 114.554 0.134 0.000 2.795 271 T HA 0.519 4.881 4.350 0.019 0.000 0.282 271 T C -0.639 174.137 174.700 0.127 0.000 0.980 271 T CA -0.200 61.973 62.100 0.123 0.000 1.012 271 T CB 1.193 70.141 68.868 0.133 0.000 0.936 271 T HN 0.603 nan 8.240 nan 0.000 0.457 272 L N 4.918 126.187 121.223 0.076 0.000 2.322 272 L HA 0.730 5.082 4.340 0.019 0.000 0.281 272 L C -1.046 175.845 176.870 0.034 0.000 1.014 272 L CA -0.490 54.390 54.840 0.067 0.000 0.815 272 L CB 1.514 43.595 42.059 0.036 0.000 1.247 272 L HN 0.426 nan 8.230 nan 0.000 0.421 273 V N 4.541 124.492 119.914 0.061 0.000 2.604 273 V HA 0.949 5.081 4.120 0.019 0.000 0.305 273 V C -0.058 176.061 176.094 0.042 0.000 1.043 273 V CA -0.194 62.110 62.300 0.006 0.000 0.888 273 V CB 1.276 33.078 31.823 -0.035 0.000 0.995 273 V HN 0.991 nan 8.190 nan 0.000 0.429 274 A N 2.983 125.813 122.820 0.017 0.000 2.486 274 A HA 0.904 5.235 4.320 0.019 0.000 0.289 274 A C 1.036 178.631 177.584 0.018 0.000 1.176 274 A CA 0.056 52.120 52.037 0.046 0.000 0.757 274 A CB 1.358 20.395 19.000 0.061 0.000 1.337 274 A HN 1.211 nan 8.150 nan 0.000 0.423 275 A N -0.388 122.451 122.820 0.031 0.000 1.978 275 A HA 0.219 4.551 4.320 0.019 0.000 0.220 275 A C 0.556 178.138 177.584 -0.003 0.000 1.170 275 A CA 2.392 54.438 52.037 0.014 0.000 0.636 275 A CB -0.779 18.235 19.000 0.022 0.000 0.810 275 A HN 1.110 nan 8.150 nan 0.000 0.448 276 D N -4.590 115.811 120.400 0.001 0.000 2.615 276 D HA 0.365 5.016 4.640 0.019 0.000 0.267 276 D C 0.607 176.903 176.300 -0.006 0.000 1.236 276 D CA 0.067 54.063 54.000 -0.008 0.000 0.839 276 D CB 0.331 41.130 40.800 -0.001 0.000 1.380 276 D HN -0.020 nan 8.370 nan 0.000 0.433 277 S N -0.026 115.666 115.700 -0.013 0.000 2.399 277 S HA -0.284 4.198 4.470 0.019 0.000 0.231 277 S C 1.602 176.205 174.600 0.006 0.000 1.022 277 S CA 1.563 59.754 58.200 -0.014 0.000 0.983 277 S CB -0.720 62.469 63.200 -0.018 0.000 0.803 277 S HN 0.727 nan 8.310 nan 0.000 0.480 278 E N 1.695 121.903 120.200 0.014 0.000 2.106 278 E HA -0.083 4.279 4.350 0.019 0.000 0.192 278 E C 1.791 178.416 176.600 0.041 0.000 0.984 278 E CA 1.763 58.179 56.400 0.027 0.000 0.806 278 E CB -1.176 28.538 29.700 0.024 0.000 0.750 278 E HN 0.459 nan 8.360 nan 0.000 0.458 279 T N 0.100 114.678 114.554 0.041 0.000 2.812 279 T HA -0.064 4.297 4.350 0.019 0.000 0.264 279 T C 1.860 176.607 174.700 0.080 0.000 1.042 279 T CA 1.085 63.221 62.100 0.061 0.000 1.140 279 T CB -0.326 68.577 68.868 0.057 0.000 0.870 279 T HN 0.121 nan 8.240 nan 0.000 0.445 280 V N 1.740 121.688 119.914 0.056 0.000 2.515 280 V HA -0.150 3.982 4.120 0.019 0.000 0.250 280 V C 1.914 178.062 176.094 0.090 0.000 1.058 280 V CA 1.894 64.228 62.300 0.057 0.000 1.064 280 V CB -0.477 31.339 31.823 -0.011 0.000 0.675 280 V HN 0.344 nan 8.190 nan 0.000 0.461 281 D N -0.338 120.108 120.400 0.075 0.000 2.117 281 D HA -0.117 4.535 4.640 0.019 0.000 0.198 281 D C 2.424 178.815 176.300 0.153 0.000 0.982 281 D CA 1.214 55.283 54.000 0.115 0.000 0.828 281 D CB -0.207 40.637 40.800 0.073 0.000 0.967 281 D HN 0.371 nan 8.370 nan 0.000 0.464 282 R N 0.254 120.827 120.500 0.120 0.000 2.073 282 R HA -0.022 4.330 4.340 0.019 0.000 0.234 282 R C 2.213 178.610 176.300 0.160 0.000 1.134 282 R CA 1.232 57.403 56.100 0.119 0.000 0.952 282 R CB -0.254 30.104 30.300 0.097 0.000 0.850 282 R HN 0.112 nan 8.270 nan 0.000 0.433 283 A N 0.469 123.406 122.820 0.195 0.000 1.902 283 A HA -0.199 4.133 4.320 0.019 0.000 0.217 283 A C 1.997 179.714 177.584 0.220 0.000 1.181 283 A CA 1.153 53.358 52.037 0.280 0.000 0.623 283 A CB -0.751 18.433 19.000 0.307 0.000 0.818 283 A HN 0.400 nan 8.150 nan 0.000 0.443 284 F N 1.634 121.577 119.950 -0.011 0.000 2.216 284 F HA -0.234 4.304 4.527 0.018 0.000 0.300 284 F C 2.795 178.578 175.800 -0.030 0.000 1.085 284 F CA 1.659 59.612 58.000 -0.077 0.000 1.326 284 F CB 0.043 39.016 39.000 -0.045 0.000 1.027 284 F HN 0.387 nan 8.300 nan 0.000 0.497 285 S N -0.567 115.168 115.700 0.060 0.000 2.399 285 S HA -0.238 4.243 4.470 0.019 0.000 0.231 285 S C 1.816 176.388 174.600 -0.048 0.000 1.022 285 S CA 1.064 59.250 58.200 -0.024 0.000 0.983 285 S CB -0.493 62.734 63.200 0.044 0.000 0.803 285 S HN 0.438 nan 8.310 nan 0.000 0.480 286 Q N 0.406 120.235 119.800 0.048 0.000 2.245 286 Q HA 0.189 4.540 4.340 0.019 0.000 0.201 286 Q C 2.048 178.106 176.000 0.096 0.000 0.955 286 Q CA 1.029 56.904 55.803 0.121 0.000 0.870 286 Q CB -0.398 28.507 28.738 0.279 0.000 0.945 286 Q HN 0.766 nan 8.270 nan 0.000 0.461 287 M N 0.341 119.884 119.600 -0.096 0.000 2.200 287 M HA -0.123 4.369 4.480 0.019 0.000 0.265 287 M C 1.615 177.742 176.300 -0.289 0.000 1.066 287 M CA 1.410 56.557 55.300 -0.256 0.000 1.127 287 M CB 0.164 32.430 32.600 -0.556 0.000 1.379 287 M HN -0.061 nan 8.290 nan 0.000 0.420 288 K N 0.220 120.371 120.400 -0.415 0.000 2.148 288 K HA -0.046 4.286 4.320 0.019 0.000 0.204 288 K C 1.991 178.466 176.600 -0.208 0.000 1.050 288 K CA 1.222 57.295 56.287 -0.357 0.000 0.942 288 K CB -0.249 32.020 32.500 -0.384 0.000 0.724 288 K HN 0.435 nan 8.250 nan 0.000 0.446 289 A N 1.638 124.376 122.820 -0.137 0.000 1.933 289 A HA -0.106 4.225 4.320 0.019 0.000 0.218 289 A C 2.356 179.891 177.584 -0.082 0.000 1.175 289 A CA 1.793 53.779 52.037 -0.086 0.000 0.628 289 A CB -0.537 18.442 19.000 -0.035 0.000 0.814 289 A HN 0.322 nan 8.150 nan 0.000 0.444 290 A N -0.408 122.377 122.820 -0.059 0.000 1.969 290 A HA 0.029 4.361 4.320 0.019 0.000 0.218 290 A C 2.054 179.564 177.584 -0.123 0.000 1.169 290 A CA 1.331 53.344 52.037 -0.039 0.000 0.635 290 A CB -0.482 18.546 19.000 0.048 0.000 0.810 290 A HN 0.497 nan 8.150 nan 0.000 0.445 291 I N -1.209 119.238 120.570 -0.206 0.000 2.333 291 I HA -0.155 4.026 4.170 0.019 0.000 0.246 291 I C 2.565 178.421 176.117 -0.435 0.000 1.106 291 I CA 1.226 62.284 61.300 -0.404 0.000 1.411 291 I CB -0.163 37.600 38.000 -0.395 0.000 1.082 291 I HN 0.251 nan 8.210 nan 0.000 0.420 292 R N 1.538 121.874 120.500 -0.274 0.000 2.105 292 R HA -0.150 4.202 4.340 0.019 0.000 0.239 292 R C 1.800 177.996 176.300 -0.173 0.000 1.135 292 R CA 2.001 57.973 56.100 -0.214 0.000 0.967 292 R CB -0.829 29.380 30.300 -0.151 0.000 0.861 292 R HN 0.399 nan 8.270 nan 0.000 0.442 293 V N -1.024 118.805 119.914 -0.142 0.000 3.646 293 V HA 0.204 4.336 4.120 0.019 0.000 0.277 293 V C 1.261 177.306 176.094 -0.083 0.000 1.274 293 V CA 0.877 63.123 62.300 -0.091 0.000 1.164 293 V CB -0.264 31.525 31.823 -0.056 0.000 0.926 293 V HN 0.254 nan 8.190 nan 0.000 0.442 294 N N 1.649 120.261 118.700 -0.147 0.000 2.831 294 N HA 0.101 4.852 4.740 0.019 0.000 0.233 294 N C 1.269 176.771 175.510 -0.014 0.000 1.031 294 N CA 1.566 54.570 53.050 -0.077 0.000 1.198 294 N CB 0.334 38.767 38.487 -0.090 0.000 1.595 294 N HN 0.641 nan 8.380 nan 0.000 0.588 295 Y N -1.413 118.884 120.300 -0.006 0.000 2.626 295 Y HA 0.577 5.140 4.550 0.021 0.000 0.248 295 Y C 1.160 177.056 175.900 -0.007 0.000 1.147 295 Y CA 0.340 58.439 58.100 -0.001 0.000 1.219 295 Y CB -0.034 38.429 38.460 0.005 0.000 1.279 295 Y HN 0.116 nan 8.280 nan 0.000 0.541 296 S N 0.856 116.394 115.700 -0.270 0.000 2.260 296 S HA -0.271 4.210 4.470 0.019 0.000 0.243 296 S C 0.397 174.915 174.600 -0.136 0.000 1.065 296 S CA 1.947 60.035 58.200 -0.186 0.000 2.199 296 S CB -1.827 61.317 63.200 -0.093 0.000 1.307 296 S HN 1.349 nan 8.310 nan 0.000 0.497 297 S N 2.188 117.941 115.700 0.088 0.000 2.556 297 S HA 0.776 5.258 4.470 0.019 0.000 0.271 297 S C -3.247 171.563 174.600 0.351 0.000 1.135 297 S CA -0.854 57.450 58.200 0.173 0.000 0.858 297 S CB 2.539 65.815 63.200 0.126 0.000 1.114 297 S HN 0.619 nan 8.310 nan 0.000 0.468 298 P HA 0.376 nan 4.420 nan 0.000 0.274 298 P C -2.717 174.588 177.300 0.009 0.000 1.237 298 P CA -1.466 61.695 63.100 0.101 0.000 0.793 298 P CB -0.516 31.214 31.700 0.049 0.000 0.977 299 P HA 0.095 nan 4.420 nan 0.000 0.276 299 P C 0.467 177.714 177.300 -0.088 0.000 1.243 299 P CA -0.023 63.042 63.100 -0.058 0.000 0.768 299 P CB 0.747 32.404 31.700 -0.073 0.000 0.856 300 A N 3.549 126.336 122.820 -0.054 0.000 1.872 300 A HA -0.219 4.113 4.320 0.019 0.000 0.214 300 A C 2.157 179.691 177.584 -0.084 0.000 1.187 300 A CA 1.659 53.650 52.037 -0.078 0.000 0.614 300 A CB -1.649 17.327 19.000 -0.039 0.000 0.826 300 A HN 0.649 nan 8.150 nan 0.000 0.442 301 H N -0.155 118.848 119.070 -0.111 0.000 2.252 301 H HA -0.152 4.404 4.556 -0.001 0.000 0.292 301 H C 2.233 177.481 175.328 -0.133 0.000 1.082 301 H CA 2.474 58.461 56.048 -0.102 0.000 1.229 301 H CB -0.739 28.979 29.762 -0.074 0.000 1.353 301 H HN 0.351 nan 8.280 nan 0.000 0.488 302 G N -0.335 108.364 108.800 -0.168 0.000 2.514 302 G HA2 -0.303 3.668 3.960 0.019 0.000 0.217 302 G HA3 -0.303 3.668 3.960 0.019 0.000 0.217 302 G C 1.940 176.616 174.900 -0.374 0.000 1.198 302 G CA 1.541 46.489 45.100 -0.254 0.000 0.780 302 G HN 0.662 nan 8.290 nan 0.000 0.565 303 A N 0.480 123.041 122.820 -0.432 0.000 1.933 303 A HA 0.007 4.339 4.320 0.019 0.000 0.218 303 A C 2.702 180.044 177.584 -0.403 0.000 1.175 303 A CA 2.280 53.932 52.037 -0.642 0.000 0.628 303 A CB -0.628 17.742 19.000 -1.050 0.000 0.814 303 A HN 0.327 nan 8.150 nan 0.000 0.444 304 S N -0.496 115.013 115.700 -0.318 0.000 2.370 304 S HA -0.145 4.336 4.470 0.019 0.000 0.226 304 S C 1.881 176.341 174.600 -0.234 0.000 1.033 304 S CA 1.463 59.534 58.200 -0.216 0.000 1.011 304 S CB -0.458 62.639 63.200 -0.172 0.000 0.852 304 S HN 0.365 nan 8.310 nan 0.000 0.457 305 V N 1.301 121.012 119.914 -0.338 0.000 2.295 305 V HA -0.131 4.000 4.120 0.019 0.000 0.246 305 V C 2.295 178.166 176.094 -0.373 0.000 1.049 305 V CA 1.422 63.531 62.300 -0.319 0.000 1.024 305 V CB -0.657 30.953 31.823 -0.354 0.000 0.648 305 V HN 0.342 nan 8.190 nan 0.000 0.447 306 V N 0.230 119.815 119.914 -0.549 0.000 2.343 306 V HA -0.239 3.893 4.120 0.019 0.000 0.247 306 V C 2.645 178.434 176.094 -0.509 0.000 1.051 306 V CA 1.996 63.779 62.300 -0.861 0.000 1.036 306 V CB -1.032 30.107 31.823 -1.139 0.000 0.654 306 V HN 0.562 nan 8.190 nan 0.000 0.451 307 A N -0.407 122.259 122.820 -0.257 0.000 1.930 307 A HA -0.178 4.153 4.320 0.019 0.000 0.217 307 A C 2.395 179.891 177.584 -0.147 0.000 1.175 307 A CA 2.242 54.192 52.037 -0.146 0.000 0.627 307 A CB -0.869 18.117 19.000 -0.023 0.000 0.815 307 A HN 0.488 nan 8.150 nan 0.000 0.443 308 T N 0.427 114.892 114.554 -0.147 0.000 2.746 308 T HA -0.092 4.270 4.350 0.019 0.000 0.267 308 T C 1.798 176.403 174.700 -0.158 0.000 1.039 308 T CA 1.549 63.565 62.100 -0.139 0.000 1.142 308 T CB -0.380 68.425 68.868 -0.104 0.000 0.866 308 T HN 0.421 nan 8.240 nan 0.000 0.444 309 I N 0.612 121.088 120.570 -0.158 0.000 2.163 309 I HA -0.096 4.086 4.170 0.019 0.000 0.240 309 I C 2.230 178.297 176.117 -0.082 0.000 1.081 309 I CA 1.235 62.475 61.300 -0.099 0.000 1.353 309 I CB -0.359 37.610 38.000 -0.052 0.000 1.054 309 I HN 0.173 nan 8.210 nan 0.000 0.407 310 L N 0.433 121.570 121.223 -0.143 0.000 2.201 310 L HA -0.150 4.202 4.340 0.019 0.000 0.212 310 L C 2.431 179.264 176.870 -0.062 0.000 1.105 310 L CA 1.372 56.153 54.840 -0.098 0.000 0.775 310 L CB -0.521 41.436 42.059 -0.170 0.000 0.913 310 L HN 0.366 nan 8.230 nan 0.000 0.440 311 S N -2.014 113.636 115.700 -0.083 0.000 2.575 311 S HA 0.016 4.497 4.470 0.019 0.000 0.215 311 S C 0.740 175.303 174.600 -0.063 0.000 0.966 311 S CA -0.401 57.761 58.200 -0.064 0.000 0.911 311 S CB -0.213 62.948 63.200 -0.066 0.000 0.780 311 S HN 0.346 nan 8.310 nan 0.000 0.514 312 N N 1.372 120.029 118.700 -0.071 0.000 2.479 312 N HA 0.210 4.961 4.740 0.019 0.000 0.261 312 N C -0.593 174.897 175.510 -0.033 0.000 0.979 312 N CA -0.186 52.819 53.050 -0.075 0.000 0.930 312 N CB 1.677 40.085 38.487 -0.132 0.000 1.172 312 N HN -0.098 nan 8.380 nan 0.000 0.499 313 D N 2.964 123.351 120.400 -0.023 0.000 2.133 313 D HA -0.155 4.497 4.640 0.019 0.000 0.195 313 D C 1.612 177.913 176.300 0.001 0.000 0.997 313 D CA 1.430 55.428 54.000 -0.003 0.000 0.840 313 D CB -0.000 40.796 40.800 -0.007 0.000 0.947 313 D HN 0.705 nan 8.370 nan 0.000 0.452 314 A N 0.458 123.270 122.820 -0.013 0.000 1.845 314 A HA -0.145 4.186 4.320 0.019 0.000 0.215 314 A C 2.143 179.731 177.584 0.006 0.000 1.195 314 A CA 1.070 53.101 52.037 -0.009 0.000 0.616 314 A CB -0.754 18.233 19.000 -0.021 0.000 0.832 314 A HN 0.151 nan 8.150 nan 0.000 0.443 315 L N -0.439 120.783 121.223 -0.002 0.000 2.131 315 L HA -0.053 4.299 4.340 0.019 0.000 0.210 315 L C 2.533 179.463 176.870 0.099 0.000 1.092 315 L CA 1.998 56.855 54.840 0.028 0.000 0.759 315 L CB -0.795 41.257 42.059 -0.013 0.000 0.903 315 L HN 0.495 nan 8.230 nan 0.000 0.435 316 R N -0.520 120.040 120.500 0.101 0.000 2.115 316 R HA -0.117 4.235 4.340 0.019 0.000 0.230 316 R C 2.196 178.602 176.300 0.177 0.000 1.111 316 R CA 1.145 57.370 56.100 0.209 0.000 0.976 316 R CB -0.101 30.293 30.300 0.156 0.000 0.870 316 R HN 0.330 nan 8.270 nan 0.000 0.445 317 A N 0.919 123.784 122.820 0.074 0.000 1.898 317 A HA -0.104 4.228 4.320 0.019 0.000 0.216 317 A C 2.080 179.656 177.584 -0.013 0.000 1.181 317 A CA 1.203 53.248 52.037 0.013 0.000 0.620 317 A CB -0.379 18.620 19.000 -0.001 0.000 0.819 317 A HN 0.331 nan 8.150 nan 0.000 0.442 318 I N -2.355 118.227 120.570 0.021 0.000 2.202 318 I HA -0.246 3.936 4.170 0.019 0.000 0.242 318 I C 2.427 178.537 176.117 -0.011 0.000 1.091 318 I CA 1.572 62.874 61.300 0.004 0.000 1.368 318 I CB -0.387 37.632 38.000 0.033 0.000 1.058 318 I HN 0.724 nan 8.210 nan 0.000 0.410 319 W N 2.402 123.634 121.300 -0.114 0.000 2.335 319 W HA -0.223 4.449 4.660 0.019 0.000 0.311 319 W C 2.329 178.702 176.519 -0.243 0.000 1.213 319 W CA 1.646 58.874 57.345 -0.194 0.000 1.274 319 W CB -0.371 28.956 29.460 -0.221 0.000 1.148 319 W HN 0.072 nan 8.180 nan 0.000 0.498 320 E N -0.355 119.479 120.200 -0.611 0.000 2.118 320 E HA -0.333 4.028 4.350 0.019 0.000 0.195 320 E C 2.011 178.244 176.600 -0.613 0.000 0.992 320 E CA 1.642 57.522 56.400 -0.866 0.000 0.804 320 E CB -0.294 29.143 29.700 -0.439 0.000 0.741 320 E HN 0.269 nan 8.360 nan 0.000 0.458 321 Q N 1.188 120.760 119.800 -0.380 0.000 2.083 321 Q HA -0.150 4.202 4.340 0.019 0.000 0.198 321 Q C 1.552 177.370 176.000 -0.305 0.000 0.969 321 Q CA 1.526 57.162 55.803 -0.278 0.000 0.838 321 Q CB 0.067 28.705 28.738 -0.167 0.000 0.900 321 Q HN 0.273 nan 8.270 nan 0.000 0.436 322 E N 0.084 120.091 120.200 -0.322 0.000 2.110 322 E HA -0.170 4.192 4.350 0.019 0.000 0.193 322 E C 2.022 178.370 176.600 -0.419 0.000 0.988 322 E CA 1.065 57.294 56.400 -0.285 0.000 0.804 322 E CB -0.245 29.337 29.700 -0.197 0.000 0.745 322 E HN 0.410 nan 8.360 nan 0.000 0.458 323 L N 0.935 121.767 121.223 -0.651 0.000 2.056 323 L HA -0.143 4.209 4.340 0.019 0.000 0.207 323 L C 2.247 178.759 176.870 -0.598 0.000 1.078 323 L CA 1.323 55.711 54.840 -0.754 0.000 0.749 323 L CB -0.244 41.164 42.059 -1.085 0.000 0.901 323 L HN 0.088 nan 8.230 nan 0.000 0.433 324 T N -0.310 113.954 114.554 -0.484 0.000 2.788 324 T HA -0.170 4.192 4.350 0.019 0.000 0.268 324 T C 1.377 175.928 174.700 -0.247 0.000 1.044 324 T CA 1.501 63.400 62.100 -0.335 0.000 1.139 324 T CB -0.295 68.414 68.868 -0.264 0.000 0.867 324 T HN 0.423 nan 8.240 nan 0.000 0.454 325 D N 1.031 121.292 120.400 -0.230 0.000 2.117 325 D HA -0.016 4.636 4.640 0.019 0.000 0.197 325 D C 2.101 178.332 176.300 -0.115 0.000 0.987 325 D CA 0.972 54.889 54.000 -0.138 0.000 0.829 325 D CB -0.272 40.463 40.800 -0.109 0.000 0.961 325 D HN 0.391 nan 8.370 nan 0.000 0.460 326 M N 0.039 119.485 119.600 -0.257 0.000 2.086 326 M HA -0.135 4.357 4.480 0.019 0.000 0.261 326 M C 2.385 178.669 176.300 -0.026 0.000 1.067 326 M CA 1.152 56.263 55.300 -0.316 0.000 1.116 326 M CB -0.200 31.983 32.600 -0.695 0.000 1.348 326 M HN -0.087 nan 8.290 nan 0.000 0.407 327 R N 0.569 120.977 120.500 -0.153 0.000 2.073 327 R HA -0.178 4.174 4.340 0.019 0.000 0.234 327 R C 2.050 178.363 176.300 0.021 0.000 1.134 327 R CA 1.741 57.817 56.100 -0.040 0.000 0.952 327 R CB -0.135 30.058 30.300 -0.178 0.000 0.850 327 R HN 0.468 nan 8.270 nan 0.000 0.433 328 Q N -0.435 119.353 119.800 -0.021 0.000 2.167 328 Q HA -0.153 4.198 4.340 0.019 0.000 0.202 328 Q C 2.177 178.203 176.000 0.043 0.000 0.970 328 Q CA 1.240 57.044 55.803 0.003 0.000 0.855 328 Q CB -0.064 28.659 28.738 -0.024 0.000 0.911 328 Q HN 0.300 nan 8.270 nan 0.000 0.438 329 R N 0.575 121.126 120.500 0.086 0.000 2.115 329 R HA -0.042 4.310 4.340 0.019 0.000 0.226 329 R C 2.005 178.367 176.300 0.104 0.000 1.100 329 R CA 0.717 56.883 56.100 0.110 0.000 0.980 329 R CB 0.036 30.447 30.300 0.186 0.000 0.875 329 R HN 0.247 nan 8.270 nan 0.000 0.445 330 I N 0.650 121.307 120.570 0.146 0.000 2.353 330 I HA -0.248 3.934 4.170 0.019 0.000 0.248 330 I C 2.158 178.312 176.117 0.062 0.000 1.119 330 I CA 1.190 62.551 61.300 0.102 0.000 1.417 330 I CB -0.203 37.882 38.000 0.142 0.000 1.078 330 I HN 0.236 nan 8.210 nan 0.000 0.421 331 Q N 0.435 120.275 119.800 0.066 0.000 2.167 331 Q HA -0.150 4.201 4.340 0.019 0.000 0.202 331 Q C 2.312 178.339 176.000 0.044 0.000 0.970 331 Q CA 1.093 56.927 55.803 0.053 0.000 0.855 331 Q CB -0.102 28.663 28.738 0.044 0.000 0.911 331 Q HN 0.495 nan 8.270 nan 0.000 0.438 332 R N -0.184 120.340 120.500 0.040 0.000 2.073 332 R HA 0.012 4.363 4.340 0.019 0.000 0.229 332 R C 2.166 178.486 176.300 0.034 0.000 1.120 332 R CA 0.893 57.012 56.100 0.032 0.000 0.967 332 R CB -0.061 30.255 30.300 0.027 0.000 0.862 332 R HN 0.266 nan 8.270 nan 0.000 0.436 333 M N 0.192 119.809 119.600 0.028 0.000 2.229 333 M HA -0.102 4.390 4.480 0.019 0.000 0.264 333 M C 2.120 178.453 176.300 0.055 0.000 1.063 333 M CA 1.334 56.645 55.300 0.019 0.000 1.114 333 M CB -0.781 31.802 32.600 -0.029 0.000 1.387 333 M HN 0.083 nan 8.290 nan 0.000 0.420 334 R N 0.045 120.579 120.500 0.056 0.000 2.096 334 R HA -0.220 4.132 4.340 0.019 0.000 0.235 334 R C 2.248 178.618 176.300 0.117 0.000 1.127 334 R CA 1.683 57.843 56.100 0.100 0.000 0.968 334 R CB -0.003 30.343 30.300 0.076 0.000 0.861 334 R HN 0.275 nan 8.270 nan 0.000 0.440 335 Q N 0.389 120.232 119.800 0.072 0.000 2.062 335 Q HA -0.111 4.240 4.340 0.019 0.000 0.196 335 Q C 1.883 177.909 176.000 0.042 0.000 0.967 335 Q CA 1.297 57.128 55.803 0.047 0.000 0.832 335 Q CB -0.330 28.427 28.738 0.032 0.000 0.899 335 Q HN 0.331 nan 8.270 nan 0.000 0.442 336 L N 0.028 121.284 121.223 0.054 0.000 2.131 336 L HA -0.036 4.316 4.340 0.019 0.000 0.210 336 L C 2.032 178.949 176.870 0.078 0.000 1.092 336 L CA 1.627 56.495 54.840 0.046 0.000 0.759 336 L CB -0.693 41.390 42.059 0.041 0.000 0.903 336 L HN 0.440 nan 8.230 nan 0.000 0.435 337 F N -1.204 118.702 119.950 -0.074 0.000 2.075 337 F HA -0.241 4.298 4.527 0.020 0.000 0.297 337 F C 2.168 177.882 175.800 -0.144 0.000 1.113 337 F CA 1.858 59.791 58.000 -0.112 0.000 1.218 337 F CB -0.101 38.833 39.000 -0.110 0.000 0.984 337 F HN -0.107 nan 8.300 nan 0.000 0.472 338 V N 1.241 121.033 119.914 -0.203 0.000 2.295 338 V HA -0.349 3.782 4.120 0.019 0.000 0.246 338 V C 2.028 177.990 176.094 -0.219 0.000 1.049 338 V CA 2.169 64.284 62.300 -0.308 0.000 1.024 338 V CB -0.881 30.857 31.823 -0.142 0.000 0.648 338 V HN 0.419 nan 8.190 nan 0.000 0.447 339 N N 0.112 118.742 118.700 -0.117 0.000 2.120 339 N HA -0.136 4.616 4.740 0.019 0.000 0.188 339 N C 1.897 177.346 175.510 -0.102 0.000 1.024 339 N CA 2.003 55.002 53.050 -0.084 0.000 0.852 339 N CB -0.580 37.882 38.487 -0.042 0.000 1.003 339 N HN 0.464 nan 8.380 nan 0.000 0.424 340 T N 2.126 116.613 114.554 -0.111 0.000 2.821 340 T HA 0.048 4.410 4.350 0.019 0.000 0.267 340 T C 2.191 176.790 174.700 -0.169 0.000 1.046 340 T CA 0.418 62.454 62.100 -0.105 0.000 1.139 340 T CB -0.140 68.692 68.868 -0.059 0.000 0.871 340 T HN 0.122 nan 8.240 nan 0.000 0.454 341 L N 0.720 121.762 121.223 -0.302 0.000 2.017 341 L HA -0.180 4.171 4.340 0.019 0.000 0.208 341 L C 2.940 179.687 176.870 -0.206 0.000 1.073 341 L CA 1.523 56.141 54.840 -0.370 0.000 0.745 341 L CB -0.549 41.086 42.059 -0.706 0.000 0.894 341 L HN 0.330 nan 8.230 nan 0.000 0.432 342 Q N -0.434 119.272 119.800 -0.157 0.000 2.050 342 Q HA -0.283 4.069 4.340 0.019 0.000 0.202 342 Q C 2.131 178.093 176.000 -0.064 0.000 0.980 342 Q CA 1.772 57.528 55.803 -0.078 0.000 0.840 342 Q CB -0.195 28.509 28.738 -0.057 0.000 0.898 342 Q HN 0.459 nan 8.270 nan 0.000 0.424 343 E N 0.814 120.972 120.200 -0.070 0.000 2.209 343 E HA -0.217 4.144 4.350 0.019 0.000 0.196 343 E C 1.358 177.927 176.600 -0.052 0.000 0.993 343 E CA 0.903 57.272 56.400 -0.052 0.000 0.819 343 E CB 0.181 29.852 29.700 -0.049 0.000 0.745 343 E HN -0.072 nan 8.360 nan 0.000 0.477 344 K N -0.647 119.710 120.400 -0.071 0.000 2.417 344 K HA 0.096 4.427 4.320 0.019 0.000 0.196 344 K C 0.250 176.816 176.600 -0.058 0.000 1.023 344 K CA 0.710 56.957 56.287 -0.067 0.000 1.122 344 K CB 0.416 32.862 32.500 -0.090 0.000 0.850 344 K HN 0.227 nan 8.250 nan 0.000 0.521 345 G N -0.124 108.647 108.800 -0.048 0.000 2.171 345 G HA2 -0.227 3.744 3.960 0.019 0.000 0.238 345 G HA3 -0.227 3.744 3.960 0.019 0.000 0.238 345 G C 0.132 175.019 174.900 -0.022 0.000 1.039 345 G CA -0.022 45.061 45.100 -0.029 0.000 0.759 345 G HN 0.527 nan 8.290 nan 0.000 0.501 346 A N -0.549 122.251 122.820 -0.033 0.000 2.520 346 A HA 0.498 4.830 4.320 0.019 0.000 0.235 346 A C 1.342 178.963 177.584 0.062 0.000 1.065 346 A CA 1.127 53.167 52.037 0.005 0.000 0.764 346 A CB 0.110 19.105 19.000 -0.009 0.000 1.002 346 A HN 0.733 nan 8.150 nan 0.000 0.502 347 N N -0.092 118.669 118.700 0.102 0.000 2.051 347 N HA -0.104 4.647 4.740 0.019 0.000 0.192 347 N C 1.112 176.669 175.510 0.078 0.000 1.049 347 N CA 0.980 54.078 53.050 0.080 0.000 0.845 347 N CB -0.019 38.516 38.487 0.079 0.000 1.031 347 N HN 0.677 nan 8.380 nan 0.000 0.425 348 R N 0.935 121.494 120.500 0.098 0.000 2.705 348 R HA 0.200 4.552 4.340 0.019 0.000 0.246 348 R C -1.573 174.744 176.300 0.029 0.000 1.142 348 R CA -0.574 55.533 56.100 0.012 0.000 1.114 348 R CB 0.723 30.970 30.300 -0.090 0.000 1.256 348 R HN 0.076 nan 8.270 nan 0.000 0.536 349 D N 0.001 120.380 120.400 -0.034 0.000 2.277 349 D HA 0.150 4.802 4.640 0.019 0.000 0.249 349 D C -0.599 175.627 176.300 -0.124 0.000 1.134 349 D CA 0.002 54.005 54.000 0.005 0.000 0.863 349 D CB 0.294 41.112 40.800 0.029 0.000 1.143 349 D HN 0.427 nan 8.370 nan 0.000 0.458 350 F N 1.802 121.625 119.950 -0.211 0.000 2.684 350 F HA 0.106 4.644 4.527 0.020 0.000 0.298 350 F C 2.275 177.689 175.800 -0.642 0.000 1.120 350 F CA -0.224 57.422 58.000 -0.589 0.000 1.332 350 F CB -0.049 38.600 39.000 -0.586 0.000 0.986 350 F HN 0.431 nan 8.300 nan 0.000 0.524 351 S N 0.355 115.964 115.700 -0.152 0.000 2.419 351 S HA -0.290 4.192 4.470 0.019 0.000 0.235 351 S C 2.039 176.606 174.600 -0.055 0.000 1.019 351 S CA 1.360 59.516 58.200 -0.074 0.000 0.982 351 S CB -1.271 61.938 63.200 0.016 0.000 0.789 351 S HN 0.505 nan 8.310 nan 0.000 0.490 352 F N 1.473 121.452 119.950 0.049 0.000 2.333 352 F HA 0.186 4.725 4.527 0.019 0.000 0.300 352 F C 1.741 177.606 175.800 0.108 0.000 1.083 352 F CA 0.085 58.125 58.000 0.067 0.000 1.395 352 F CB -0.862 38.154 39.000 0.026 0.000 1.056 352 F HN 0.170 nan 8.300 nan 0.000 0.529 353 I N 0.667 121.027 120.570 -0.350 0.000 2.614 353 I HA -0.230 3.952 4.170 0.019 0.000 0.258 353 I C 2.116 178.281 176.117 0.080 0.000 1.189 353 I CA 0.572 61.842 61.300 -0.051 0.000 1.462 353 I CB -0.413 37.521 38.000 -0.110 0.000 1.092 353 I HN 0.181 nan 8.210 nan 0.000 0.442 354 I N 0.566 121.163 120.570 0.046 0.000 2.546 354 I HA -0.174 4.008 4.170 0.019 0.000 0.255 354 I C 2.017 178.195 176.117 0.102 0.000 1.163 354 I CA 1.277 62.619 61.300 0.070 0.000 1.457 354 I CB -0.916 37.112 38.000 0.046 0.000 1.092 354 I HN 0.192 nan 8.210 nan 0.000 0.434 355 K N 1.004 121.488 120.400 0.140 0.000 2.444 355 K HA 0.128 4.459 4.320 0.019 0.000 0.193 355 K C 0.464 177.167 176.600 0.172 0.000 1.024 355 K CA 0.137 56.514 56.287 0.150 0.000 1.077 355 K CB 0.109 32.708 32.500 0.166 0.000 0.833 355 K HN 0.487 nan 8.250 nan 0.000 0.517 356 Q N 1.395 121.309 119.800 0.190 0.000 2.230 356 Q HA 0.167 4.519 4.340 0.019 0.000 0.253 356 Q C -0.472 175.618 176.000 0.150 0.000 0.919 356 Q CA -0.701 55.220 55.803 0.197 0.000 0.908 356 Q CB 1.232 30.116 28.738 0.243 0.000 1.245 356 Q HN 0.138 nan 8.270 nan 0.000 0.437 357 N N -0.042 118.744 118.700 0.145 0.000 2.362 357 N HA 0.799 5.551 4.740 0.019 0.000 0.299 357 N C -0.125 175.423 175.510 0.063 0.000 1.170 357 N CA -0.092 53.026 53.050 0.114 0.000 0.825 357 N CB 1.793 40.362 38.487 0.136 0.000 1.299 357 N HN 0.756 nan 8.380 nan 0.000 0.502 358 G N -0.557 108.252 108.800 0.015 0.000 2.549 358 G HA2 -0.182 3.790 3.960 0.019 0.000 0.404 358 G HA3 -0.182 3.790 3.960 0.019 0.000 0.404 358 G C 0.186 174.926 174.900 -0.266 0.000 1.292 358 G CA -0.150 44.847 45.100 -0.171 0.000 0.935 358 G HN 0.580 nan 8.290 nan 0.000 0.512 359 M N -0.385 118.842 119.600 -0.622 0.000 2.349 359 M HA 0.260 4.752 4.480 0.019 0.000 0.266 359 M C 0.782 176.737 176.300 -0.576 0.000 1.076 359 M CA 1.081 55.994 55.300 -0.646 0.000 1.126 359 M CB -0.072 31.945 32.600 -0.972 0.000 1.392 359 M HN 0.282 nan 8.290 nan 0.000 0.440 360 F N 0.011 119.882 119.950 -0.131 0.000 2.364 360 F HA 0.486 5.025 4.527 0.020 0.000 0.316 360 F C 0.395 176.216 175.800 0.035 0.000 1.133 360 F CA -1.103 56.873 58.000 -0.039 0.000 1.051 360 F CB 0.804 39.786 39.000 -0.031 0.000 1.342 360 F HN -0.260 nan 8.300 nan 0.000 0.507 361 S N 0.212 116.128 115.700 0.360 0.000 2.582 361 S HA 0.272 4.754 4.470 0.019 0.000 0.287 361 S C -1.719 173.136 174.600 0.425 0.000 1.146 361 S CA -0.617 57.784 58.200 0.335 0.000 0.941 361 S CB 0.669 64.030 63.200 0.268 0.000 1.115 361 S HN 0.335 nan 8.310 nan 0.000 0.458 362 F N 4.142 124.207 119.950 0.192 0.000 2.439 362 F HA 0.239 4.777 4.527 0.019 0.000 0.356 362 F C 1.814 177.799 175.800 0.309 0.000 1.161 362 F CA -0.978 57.103 58.000 0.136 0.000 1.151 362 F CB 0.605 39.556 39.000 -0.083 0.000 1.222 362 F HN 0.701 nan 8.300 nan 0.000 0.558 363 S N 2.375 118.257 115.700 0.302 0.000 2.428 363 S HA 0.089 4.571 4.470 0.019 0.000 0.230 363 S C 1.825 176.645 174.600 0.366 0.000 1.014 363 S CA 0.692 59.142 58.200 0.417 0.000 0.957 363 S CB -0.424 62.983 63.200 0.344 0.000 0.784 363 S HN 1.234 nan 8.310 nan 0.000 0.499 364 G N 0.137 108.998 108.800 0.102 0.000 2.175 364 G HA2 -0.186 3.785 3.960 0.019 0.000 0.244 364 G HA3 -0.186 3.785 3.960 0.019 0.000 0.244 364 G C -0.174 174.758 174.900 0.052 0.000 0.982 364 G CA 0.051 45.200 45.100 0.081 0.000 0.641 364 G HN 0.455 nan 8.290 nan 0.000 0.527 365 L N 2.452 123.712 121.223 0.062 0.000 2.456 365 L HA 0.506 4.858 4.340 0.019 0.000 0.272 365 L C 1.688 178.553 176.870 -0.008 0.000 1.189 365 L CA 0.684 55.558 54.840 0.057 0.000 0.846 365 L CB 0.649 42.754 42.059 0.077 0.000 1.111 365 L HN 0.474 nan 8.230 nan 0.000 0.475 366 T N -0.600 113.960 114.554 0.009 0.000 2.788 366 T HA 0.178 4.539 4.350 0.019 0.000 0.287 366 T C 1.143 175.838 174.700 -0.008 0.000 1.007 366 T CA -0.494 61.602 62.100 -0.006 0.000 1.005 366 T CB 0.627 69.500 68.868 0.008 0.000 1.012 366 T HN 0.624 nan 8.240 nan 0.000 0.530 367 K N 0.133 120.526 120.400 -0.011 0.000 2.097 367 K HA -0.166 4.166 4.320 0.019 0.000 0.206 367 K C 1.973 178.571 176.600 -0.003 0.000 1.049 367 K CA 1.618 57.900 56.287 -0.009 0.000 0.933 367 K CB -0.159 32.337 32.500 -0.007 0.000 0.717 367 K HN 0.671 nan 8.250 nan 0.000 0.442 368 E N 0.677 120.879 120.200 0.003 0.000 2.072 368 E HA -0.170 4.192 4.350 0.019 0.000 0.191 368 E C 2.039 178.648 176.600 0.016 0.000 0.985 368 E CA 1.329 57.733 56.400 0.007 0.000 0.801 368 E CB -0.022 29.684 29.700 0.011 0.000 0.750 368 E HN 0.364 nan 8.360 nan 0.000 0.452 369 Q N -0.068 119.747 119.800 0.025 0.000 2.124 369 Q HA -0.101 4.250 4.340 0.019 0.000 0.202 369 Q C 2.178 178.200 176.000 0.037 0.000 0.977 369 Q CA 1.253 57.081 55.803 0.042 0.000 0.850 369 Q CB 0.023 28.791 28.738 0.051 0.000 0.901 369 Q HN 0.167 nan 8.270 nan 0.000 0.429 370 V N 1.097 121.021 119.914 0.017 0.000 2.358 370 V HA -0.215 3.917 4.120 0.019 0.000 0.246 370 V C 2.100 178.181 176.094 -0.022 0.000 1.047 370 V CA 1.116 63.418 62.300 0.003 0.000 1.035 370 V CB -0.474 31.346 31.823 -0.005 0.000 0.658 370 V HN 0.427 nan 8.190 nan 0.000 0.452 371 L N 0.545 121.756 121.223 -0.021 0.000 2.046 371 L HA -0.145 4.207 4.340 0.019 0.000 0.208 371 L C 2.551 179.396 176.870 -0.041 0.000 1.077 371 L CA 2.067 56.883 54.840 -0.041 0.000 0.747 371 L CB -0.921 41.122 42.059 -0.026 0.000 0.896 371 L HN 0.315 nan 8.230 nan 0.000 0.432 372 R N -0.487 120.013 120.500 -0.000 0.000 2.092 372 R HA -0.134 4.218 4.340 0.019 0.000 0.231 372 R C 2.439 178.786 176.300 0.080 0.000 1.119 372 R CA 1.014 57.128 56.100 0.023 0.000 0.970 372 R CB -0.109 30.231 30.300 0.067 0.000 0.864 372 R HN 0.382 nan 8.270 nan 0.000 0.440 373 L N 0.301 121.592 121.223 0.114 0.000 2.083 373 L HA -0.191 4.161 4.340 0.019 0.000 0.209 373 L C 2.847 179.748 176.870 0.051 0.000 1.083 373 L CA 1.643 56.598 54.840 0.191 0.000 0.752 373 L CB -0.377 41.730 42.059 0.080 0.000 0.899 373 L HN 0.273 nan 8.230 nan 0.000 0.433 374 R N 0.098 120.515 120.500 -0.137 0.000 2.062 374 R HA -0.191 4.161 4.340 0.019 0.000 0.229 374 R C 2.169 178.309 176.300 -0.267 0.000 1.128 374 R CA 1.460 57.318 56.100 -0.404 0.000 0.960 374 R CB -0.051 29.908 30.300 -0.569 0.000 0.855 374 R HN 0.119 nan 8.270 nan 0.000 0.432 375 E N 0.329 120.429 120.200 -0.166 0.000 2.072 375 E HA -0.175 4.187 4.350 0.019 0.000 0.191 375 E C 1.571 178.073 176.600 -0.163 0.000 0.985 375 E CA 1.604 57.926 56.400 -0.131 0.000 0.801 375 E CB 0.165 29.805 29.700 -0.100 0.000 0.750 375 E HN 0.475 nan 8.360 nan 0.000 0.452 376 E N -2.065 117.989 120.200 -0.243 0.000 2.307 376 E HA 0.008 4.369 4.350 0.019 0.000 0.195 376 E C 0.556 176.743 176.600 -0.689 0.000 0.975 376 E CA 0.207 56.298 56.400 -0.515 0.000 0.878 376 E CB 0.238 29.482 29.700 -0.759 0.000 0.845 376 E HN 0.254 nan 8.360 nan 0.000 0.488 377 F N -0.924 119.005 119.950 -0.034 0.000 2.728 377 F HA 0.367 4.906 4.527 0.019 0.000 0.314 377 F C 1.223 177.025 175.800 0.003 0.000 1.094 377 F CA 0.360 58.351 58.000 -0.014 0.000 1.217 377 F CB 1.449 40.441 39.000 -0.013 0.000 1.056 377 F HN 0.077 nan 8.300 nan 0.000 0.577 378 G N 1.462 110.330 108.800 0.112 0.000 2.176 378 G HA2 -0.234 3.738 3.960 0.019 0.000 0.252 378 G HA3 -0.234 3.738 3.960 0.019 0.000 0.252 378 G C -0.280 174.755 174.900 0.226 0.000 1.024 378 G CA 0.178 45.378 45.100 0.166 0.000 0.755 378 G HN 0.169 nan 8.290 nan 0.000 0.507 379 V N 0.737 120.713 119.914 0.103 0.000 2.370 379 V HA 0.550 4.682 4.120 0.019 0.000 0.279 379 V C -0.259 175.843 176.094 0.014 0.000 1.029 379 V CA -0.897 61.477 62.300 0.122 0.000 0.870 379 V CB 0.974 32.844 31.823 0.078 0.000 0.984 379 V HN 0.244 nan 8.190 nan 0.000 0.451 380 Y N 3.471 123.790 120.300 0.032 0.000 2.331 380 Y HA 0.757 5.320 4.550 0.021 0.000 0.338 380 Y C 0.434 176.349 175.900 0.025 0.000 0.976 380 Y CA -0.345 57.772 58.100 0.028 0.000 1.137 380 Y CB 1.751 40.223 38.460 0.019 0.000 1.172 380 Y HN 0.740 nan 8.280 nan 0.000 0.478 381 A N 1.967 124.859 122.820 0.120 0.000 2.532 381 A HA 0.826 5.158 4.320 0.019 0.000 0.290 381 A C -1.306 176.325 177.584 0.077 0.000 1.143 381 A CA -0.850 51.243 52.037 0.094 0.000 0.728 381 A CB 0.815 19.852 19.000 0.062 0.000 1.317 381 A HN 0.400 nan 8.150 nan 0.000 0.414 382 V N 1.265 121.220 119.914 0.068 0.000 2.686 382 V HA 0.362 4.494 4.120 0.019 0.000 0.295 382 V C 1.795 177.905 176.094 0.027 0.000 1.055 382 V CA 0.520 62.849 62.300 0.048 0.000 1.050 382 V CB 0.896 32.742 31.823 0.038 0.000 0.984 382 V HN 1.335 nan 8.190 nan 0.000 0.482 383 A N 3.468 126.299 122.820 0.018 0.000 2.093 383 A HA -0.170 4.162 4.320 0.019 0.000 0.222 383 A C 2.239 179.816 177.584 -0.011 0.000 1.162 383 A CA 2.133 54.172 52.037 0.003 0.000 0.655 383 A CB -0.612 18.390 19.000 0.003 0.000 0.805 383 A HN 1.128 nan 8.150 nan 0.000 0.461 384 S N -2.151 113.551 115.700 0.004 0.000 2.555 384 S HA 0.328 4.810 4.470 0.019 0.000 0.230 384 S C 1.482 175.951 174.600 -0.218 0.000 0.978 384 S CA 1.122 59.309 58.200 -0.022 0.000 0.934 384 S CB -0.362 62.933 63.200 0.158 0.000 0.766 384 S HN 1.959 nan 8.310 nan 0.000 0.533 385 G N 1.151 109.878 108.800 -0.122 0.000 2.176 385 G HA2 -0.268 3.704 3.960 0.019 0.000 0.232 385 G HA3 -0.268 3.704 3.960 0.019 0.000 0.232 385 G C 0.069 174.937 174.900 -0.055 0.000 0.986 385 G CA -0.036 44.977 45.100 -0.146 0.000 0.643 385 G HN 0.688 nan 8.290 nan 0.000 0.522 386 R N 0.507 121.044 120.500 0.061 0.000 2.442 386 R HA 0.489 4.841 4.340 0.019 0.000 0.291 386 R C 0.427 176.818 176.300 0.152 0.000 1.069 386 R CA 0.442 56.663 56.100 0.201 0.000 1.022 386 R CB 0.660 31.044 30.300 0.141 0.000 0.976 386 R HN 0.675 nan 8.270 nan 0.000 0.443 387 V N 1.705 121.741 119.914 0.203 0.000 2.680 387 V HA 0.386 4.517 4.120 0.019 0.000 0.309 387 V C -0.624 175.607 176.094 0.227 0.000 1.052 387 V CA -1.284 61.105 62.300 0.148 0.000 0.908 387 V CB 1.849 33.693 31.823 0.035 0.000 1.001 387 V HN 0.741 nan 8.190 nan 0.000 0.431 388 N N 3.174 121.977 118.700 0.172 0.000 2.469 388 N HA 0.268 5.020 4.740 0.019 0.000 0.239 388 N C 0.669 176.122 175.510 -0.096 0.000 1.053 388 N CA -0.116 52.987 53.050 0.088 0.000 0.937 388 N CB 1.222 39.762 38.487 0.089 0.000 1.163 388 N HN 0.572 nan 8.380 nan 0.000 0.509 389 V N 3.075 122.903 119.914 -0.143 0.000 2.490 389 V HA -0.207 3.925 4.120 0.019 0.000 0.250 389 V C 2.161 178.149 176.094 -0.176 0.000 1.061 389 V CA 2.049 64.229 62.300 -0.200 0.000 1.064 389 V CB -1.027 30.708 31.823 -0.146 0.000 0.670 389 V HN 0.768 nan 8.190 nan 0.000 0.461 390 A N 0.435 123.150 122.820 -0.175 0.000 2.172 390 A HA 0.046 4.377 4.320 0.019 0.000 0.216 390 A C 2.144 179.588 177.584 -0.233 0.000 1.154 390 A CA 1.370 53.302 52.037 -0.175 0.000 0.701 390 A CB -0.605 18.321 19.000 -0.123 0.000 0.789 390 A HN 0.559 nan 8.150 nan 0.000 0.465 391 G N -1.348 107.344 108.800 -0.180 0.000 3.042 391 G HA2 0.354 4.326 3.960 0.019 0.000 0.212 391 G HA3 0.354 4.326 3.960 0.019 0.000 0.212 391 G C 0.475 175.287 174.900 -0.148 0.000 1.166 391 G CA -0.353 44.652 45.100 -0.157 0.000 0.767 391 G HN 0.436 nan 8.290 nan 0.000 0.546 392 M N 1.906 121.408 119.600 -0.165 0.000 2.233 392 M HA 0.401 4.893 4.480 0.019 0.000 0.355 392 M C 0.237 176.468 176.300 -0.114 0.000 1.191 392 M CA -0.165 55.047 55.300 -0.145 0.000 1.101 392 M CB 1.746 34.232 32.600 -0.190 0.000 1.592 392 M HN 0.108 nan 8.290 nan 0.000 0.461 393 T N -0.827 113.678 114.554 -0.082 0.000 2.916 393 T HA 0.509 4.870 4.350 0.019 0.000 0.292 393 T C -2.528 172.151 174.700 -0.035 0.000 1.064 393 T CA -1.877 60.186 62.100 -0.062 0.000 1.011 393 T CB 1.785 70.617 68.868 -0.060 0.000 1.152 393 T HN 0.278 nan 8.240 nan 0.000 0.510 394 P HA -0.005 nan 4.420 nan 0.000 0.222 394 P C 0.781 178.074 177.300 -0.011 0.000 1.147 394 P CA 0.846 63.938 63.100 -0.012 0.000 0.790 394 P CB 0.092 31.787 31.700 -0.008 0.000 0.780 395 D N -0.992 119.399 120.400 -0.015 0.000 2.213 395 D HA -0.065 4.586 4.640 0.019 0.000 0.205 395 D C 1.258 177.552 176.300 -0.011 0.000 0.961 395 D CA 1.038 55.031 54.000 -0.012 0.000 0.853 395 D CB -0.415 40.377 40.800 -0.013 0.000 0.967 395 D HN 0.352 nan 8.370 nan 0.000 0.496 396 N N 0.080 118.770 118.700 -0.017 0.000 2.280 396 N HA -0.022 4.730 4.740 0.019 0.000 0.192 396 N C 1.487 176.990 175.510 -0.011 0.000 1.109 396 N CA 0.055 53.097 53.050 -0.013 0.000 0.855 396 N CB -0.158 38.317 38.487 -0.019 0.000 0.974 396 N HN -0.072 nan 8.380 nan 0.000 0.482 397 M N 1.124 120.719 119.600 -0.008 0.000 2.080 397 M HA 0.085 4.577 4.480 0.019 0.000 0.260 397 M C 1.896 178.203 176.300 0.011 0.000 1.068 397 M CA 1.450 56.757 55.300 0.012 0.000 1.109 397 M CB -0.714 31.898 32.600 0.020 0.000 1.342 397 M HN 0.285 nan 8.290 nan 0.000 0.405 398 A N 0.963 123.781 122.820 -0.003 0.000 1.841 398 A HA -0.104 4.228 4.320 0.019 0.000 0.216 398 A C -0.206 177.364 177.584 -0.024 0.000 1.199 398 A CA 1.951 53.979 52.037 -0.014 0.000 0.621 398 A CB -2.435 16.558 19.000 -0.012 0.000 0.835 398 A HN 0.509 nan 8.150 nan 0.000 0.445 399 P HA -0.149 nan 4.420 nan 0.000 0.218 399 P C 1.799 179.071 177.300 -0.047 0.000 1.149 399 P CA 0.975 64.062 63.100 -0.020 0.000 0.817 399 P CB -0.207 31.498 31.700 0.009 0.000 0.785 400 L N 0.093 121.300 121.223 -0.027 0.000 2.017 400 L HA -0.128 4.224 4.340 0.019 0.000 0.208 400 L C 2.145 178.989 176.870 -0.044 0.000 1.073 400 L CA 2.113 56.937 54.840 -0.027 0.000 0.745 400 L CB -1.310 40.747 42.059 -0.004 0.000 0.894 400 L HN 0.046 nan 8.230 nan 0.000 0.432 401 C N 0.385 119.670 119.300 -0.025 0.000 2.435 401 C HA -0.088 4.384 4.460 0.019 0.000 0.279 401 C C 2.529 177.433 174.990 -0.143 0.000 1.321 401 C CA 0.456 59.430 59.018 -0.073 0.000 1.752 401 C CB -0.691 26.999 27.740 -0.082 0.000 1.959 401 C HN 0.554 nan 8.230 nan 0.000 0.500 402 E N 1.173 121.288 120.200 -0.141 0.000 2.106 402 E HA -0.117 4.245 4.350 0.019 0.000 0.192 402 E C 2.364 178.770 176.600 -0.325 0.000 0.984 402 E CA 1.236 57.533 56.400 -0.172 0.000 0.806 402 E CB -0.212 29.419 29.700 -0.116 0.000 0.750 402 E HN 0.676 nan 8.360 nan 0.000 0.458 403 A N 1.323 123.871 122.820 -0.452 0.000 1.898 403 A HA -0.146 4.186 4.320 0.019 0.000 0.216 403 A C 2.173 179.392 177.584 -0.608 0.000 1.181 403 A CA 0.950 52.415 52.037 -0.954 0.000 0.620 403 A CB -0.518 18.024 19.000 -0.764 0.000 0.819 403 A HN 0.118 nan 8.150 nan 0.000 0.442 404 I N -0.329 120.060 120.570 -0.301 0.000 2.226 404 I HA -0.203 3.979 4.170 0.019 0.000 0.245 404 I C 2.273 178.308 176.117 -0.137 0.000 1.100 404 I CA 1.024 62.226 61.300 -0.165 0.000 1.374 404 I CB -0.258 37.672 38.000 -0.118 0.000 1.057 404 I HN 0.144 nan 8.210 nan 0.000 0.413 405 V N 1.126 120.943 119.914 -0.162 0.000 2.407 405 V HA -0.172 3.960 4.120 0.019 0.000 0.248 405 V C 1.641 177.692 176.094 -0.071 0.000 1.055 405 V CA 1.216 63.456 62.300 -0.099 0.000 1.049 405 V CB -1.087 30.676 31.823 -0.101 0.000 0.662 405 V HN 0.425 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.254 121.223 0.052 0.000 2.949 409 L HA 0.000 4.352 4.340 0.019 0.000 0.249 409 L CA 0.000 54.883 54.840 0.071 0.000 0.813 409 L CB 0.000 42.114 42.059 0.091 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502