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 1hm9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNFAIILAAG KGTRMKSDLP KVLHKVAGIS MLEHVFRSVG AIQPEKTVTV DATA SEQUENCE VGHKAELVEE VLAGQTEFVT QSEQLGTGHA VMMTEPILEG LSGHTLVIAG DATA SEQUENCE DTPLITGESL KNLIDFHINH KNVATILTAE TDNPFGYGRI VRNDNAEVLR DATA SEQUENCE IVEQKDATDF EKQIKEINTG TYVFDNERLF EALKNINTNN AQGEYYITDV DATA SEQUENCE IGIFRETGEK VGAYTLKDFD ESLGVNDRVA LATAESVMRR RINHKHMVNG DATA SEQUENCE VSFVNPEATY IDIDVEIAPE VQIEANVILK GQTKIGAETV LTNGTYVVDS DATA SEQUENCE TIGAGAVITN SMIEESSVAD GVTVGPYAHI RPNSSLGAQV HIGNFVEVKG DATA SEQUENCE SSIGENTKAG HLTYIGNCEV GSNVNFGAGT ITVNYDGKNK YKTVIGDNVF DATA SEQUENCE VGSNSTIIAP VELGDNSLVG AGSTITKDVP ADAIAIGRGR QINKDEYATR DATA SEQUENCE LPHHPKNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.212 174.600 -0.646 0.000 1.055 2 S CA 0.000 57.951 58.200 -0.415 0.000 1.107 2 S CB 0.000 62.922 63.200 -0.463 0.000 0.593 3 N N 1.226 119.563 118.700 -0.606 0.000 2.362 3 N HA 0.764 5.505 4.740 0.002 0.000 0.298 3 N C -1.495 173.654 175.510 -0.601 0.000 1.048 3 N CA -0.245 52.526 53.050 -0.466 0.000 0.858 3 N CB 0.798 39.183 38.487 -0.171 0.000 1.218 3 N HN 0.357 nan 8.380 nan 0.000 0.488 4 F N 0.265 120.247 119.950 0.053 0.000 2.611 4 F HA 0.815 5.343 4.527 0.002 0.000 0.324 4 F C 0.108 175.935 175.800 0.045 0.000 1.061 4 F CA -1.238 56.791 58.000 0.049 0.000 0.954 4 F CB 1.504 40.551 39.000 0.079 0.000 1.301 4 F HN 0.374 nan 8.300 nan 0.000 0.482 5 A N 1.819 124.785 122.820 0.242 0.000 2.455 5 A HA 0.848 5.169 4.320 0.002 0.000 0.300 5 A C -1.410 176.254 177.584 0.133 0.000 1.040 5 A CA -0.501 51.618 52.037 0.137 0.000 0.697 5 A CB 1.026 20.053 19.000 0.045 0.000 1.265 5 A HN 0.673 nan 8.150 nan 0.000 0.407 6 I N 2.922 123.573 120.570 0.136 0.000 2.418 6 I HA 0.397 4.568 4.170 0.002 0.000 0.287 6 I C -0.862 175.327 176.117 0.120 0.000 1.008 6 I CA -0.308 61.069 61.300 0.129 0.000 1.104 6 I CB 1.686 39.777 38.000 0.151 0.000 1.264 6 I HN 0.503 nan 8.210 nan 0.000 0.438 7 I N 6.886 127.521 120.570 0.108 0.000 2.362 7 I HA 0.333 4.504 4.170 0.002 0.000 0.289 7 I C -0.349 175.846 176.117 0.131 0.000 0.994 7 I CA -0.606 60.765 61.300 0.119 0.000 1.158 7 I CB 1.435 39.510 38.000 0.125 0.000 1.315 7 I HN 0.308 nan 8.210 nan 0.000 0.451 8 L N 6.628 127.931 121.223 0.135 0.000 2.278 8 L HA 0.495 4.836 4.340 0.002 0.000 0.287 8 L C 0.659 177.611 176.870 0.136 0.000 1.072 8 L CA -0.093 54.828 54.840 0.135 0.000 0.819 8 L CB 0.971 43.111 42.059 0.136 0.000 1.176 8 L HN 0.774 nan 8.230 nan 0.000 0.435 9 A N 2.556 125.464 122.820 0.147 0.000 2.573 9 A HA 0.572 4.893 4.320 0.002 0.000 0.269 9 A C 0.891 178.567 177.584 0.154 0.000 0.901 9 A CA 0.307 52.434 52.037 0.151 0.000 1.066 9 A CB 0.469 19.573 19.000 0.173 0.000 1.221 9 A HN 0.721 nan 8.150 nan 0.000 0.483 10 A N -0.420 122.488 122.820 0.147 0.000 2.343 10 A HA 0.558 4.879 4.320 0.002 0.000 0.223 10 A C 1.293 178.970 177.584 0.155 0.000 1.214 10 A CA 0.609 52.740 52.037 0.156 0.000 0.900 10 A CB -0.248 18.842 19.000 0.150 0.000 0.942 10 A HN 1.014 nan 8.150 nan 0.000 0.507 11 G N -0.127 108.743 108.800 0.116 0.000 2.554 11 G HA2 0.264 4.225 3.960 0.002 0.000 0.238 11 G HA3 0.264 4.225 3.960 0.002 0.000 0.238 11 G C 0.538 175.431 174.900 -0.012 0.000 1.259 11 G CA -0.215 44.923 45.100 0.063 0.000 0.843 11 G HN 0.384 nan 8.290 nan 0.000 0.582 12 K N 0.622 120.947 120.400 -0.125 0.000 2.217 12 K HA 0.111 4.432 4.320 0.002 0.000 0.202 12 K C 1.820 178.216 176.600 -0.341 0.000 1.051 12 K CA 0.696 56.722 56.287 -0.435 0.000 0.952 12 K CB 0.088 32.395 32.500 -0.321 0.000 0.736 12 K HN 0.881 nan 8.250 nan 0.000 0.453 13 G N 1.634 110.344 108.800 -0.150 0.000 2.305 13 G HA2 -0.295 3.667 3.960 0.002 0.000 0.287 13 G HA3 -0.295 3.667 3.960 0.002 0.000 0.287 13 G C 0.667 175.505 174.900 -0.103 0.000 1.036 13 G CA 0.696 45.735 45.100 -0.101 0.000 0.887 13 G HN 0.264 nan 8.290 nan 0.000 0.505 14 T N -0.120 114.373 114.554 -0.102 0.000 2.685 14 T HA -0.184 4.167 4.350 0.002 0.000 0.268 14 T C 2.446 177.115 174.700 -0.051 0.000 1.034 14 T CA 1.722 63.778 62.100 -0.072 0.000 1.149 14 T CB -0.148 68.686 68.868 -0.055 0.000 0.860 14 T HN 0.623 nan 8.240 nan 0.000 0.449 15 R N 0.186 120.654 120.500 -0.054 0.000 2.241 15 R HA 0.088 4.429 4.340 0.002 0.000 0.224 15 R C 2.198 178.464 176.300 -0.058 0.000 1.101 15 R CA 0.759 56.832 56.100 -0.045 0.000 0.995 15 R CB -0.160 30.112 30.300 -0.046 0.000 0.870 15 R HN 0.319 nan 8.270 nan 0.000 0.463 16 M N 0.480 120.032 119.600 -0.081 0.000 2.419 16 M HA -0.023 4.459 4.480 0.002 0.000 0.264 16 M C 0.246 176.505 176.300 -0.068 0.000 1.082 16 M CA 0.926 56.154 55.300 -0.121 0.000 1.119 16 M CB -0.224 32.253 32.600 -0.204 0.000 1.398 16 M HN -0.022 nan 8.290 nan 0.000 0.453 17 K N 1.313 121.694 120.400 -0.030 0.000 3.419 17 K HA -0.134 4.187 4.320 0.002 0.000 0.272 17 K C -0.127 176.494 176.600 0.036 0.000 0.973 17 K CA 0.418 56.707 56.287 0.003 0.000 0.749 17 K CB -1.607 30.894 32.500 0.002 0.000 1.403 17 K HN 0.312 nan 8.250 nan 0.000 0.456 18 S N -0.516 115.222 115.700 0.064 0.000 2.541 18 S HA 0.293 4.764 4.470 0.002 0.000 0.271 18 S C -0.056 174.635 174.600 0.152 0.000 1.133 18 S CA -0.812 57.469 58.200 0.136 0.000 0.876 18 S CB 2.001 65.358 63.200 0.261 0.000 1.105 18 S HN 0.253 nan 8.310 nan 0.000 0.470 19 D N 1.448 121.929 120.400 0.135 0.000 2.348 19 D HA 0.161 4.803 4.640 0.002 0.000 0.211 19 D C 0.289 176.670 176.300 0.136 0.000 0.998 19 D CA 0.275 54.351 54.000 0.126 0.000 0.873 19 D CB 0.094 40.938 40.800 0.074 0.000 0.925 19 D HN 0.367 nan 8.370 nan 0.000 0.524 20 L N 1.039 122.353 121.223 0.151 0.000 2.276 20 L HA 0.435 4.776 4.340 0.002 0.000 0.286 20 L C -2.415 174.597 176.870 0.237 0.000 1.061 20 L CA -2.048 52.856 54.840 0.107 0.000 0.807 20 L CB 1.021 43.032 42.059 -0.080 0.000 1.177 20 L HN -0.240 nan 8.230 nan 0.000 0.429 21 P HA -0.044 nan 4.420 nan 0.000 0.261 21 P C 0.125 177.602 177.300 0.296 0.000 1.173 21 P CA 0.217 63.483 63.100 0.276 0.000 0.760 21 P CB 0.457 32.282 31.700 0.208 0.000 0.783 22 K N 3.619 124.161 120.400 0.236 0.000 2.059 22 K HA -0.208 4.113 4.320 0.002 0.000 0.212 22 K C 1.474 178.218 176.600 0.240 0.000 1.050 22 K CA 2.343 58.747 56.287 0.196 0.000 0.927 22 K CB -0.611 31.912 32.500 0.038 0.000 0.714 22 K HN 0.345 nan 8.250 nan 0.000 0.447 23 V N -0.639 119.383 119.914 0.180 0.000 3.026 23 V HA -0.104 4.017 4.120 0.002 0.000 0.265 23 V C 1.697 177.892 176.094 0.168 0.000 1.121 23 V CA 1.351 63.749 62.300 0.164 0.000 1.142 23 V CB -0.559 31.351 31.823 0.147 0.000 0.730 23 V HN 0.253 nan 8.190 nan 0.000 0.503 24 L N -0.781 120.544 121.223 0.169 0.000 2.567 24 L HA 0.237 4.578 4.340 0.002 0.000 0.225 24 L C 1.140 178.038 176.870 0.046 0.000 1.119 24 L CA -0.063 54.831 54.840 0.089 0.000 0.871 24 L CB -0.575 41.507 42.059 0.037 0.000 1.036 24 L HN 0.405 nan 8.230 nan 0.000 0.459 25 H N 2.127 121.239 119.070 0.070 0.000 2.928 25 H HA 0.097 4.654 4.556 0.002 0.000 0.338 25 H C 0.012 175.389 175.328 0.082 0.000 1.047 25 H CA 0.494 56.582 56.048 0.066 0.000 1.435 25 H CB 0.746 30.543 29.762 0.059 0.000 1.428 25 H HN 0.122 nan 8.280 nan 0.000 0.590 26 K N 2.097 122.570 120.400 0.121 0.000 2.185 26 K HA 0.364 4.685 4.320 0.002 0.000 0.271 26 K C -0.598 176.100 176.600 0.162 0.000 1.013 26 K CA -0.570 55.796 56.287 0.131 0.000 0.943 26 K CB 1.407 33.956 32.500 0.082 0.000 0.998 26 K HN 0.202 nan 8.250 nan 0.000 0.468 27 V N 1.818 121.860 119.914 0.213 0.000 2.482 27 V HA 0.304 4.425 4.120 0.002 0.000 0.295 27 V C -0.060 176.198 176.094 0.273 0.000 1.026 27 V CA -0.591 61.823 62.300 0.191 0.000 0.856 27 V CB 1.096 32.977 31.823 0.098 0.000 1.001 27 V HN 0.990 nan 8.190 nan 0.000 0.424 28 A N 3.914 126.842 122.820 0.180 0.000 2.822 28 A HA 0.061 4.382 4.320 0.002 0.000 0.287 28 A C 1.756 179.441 177.584 0.169 0.000 1.479 28 A CA 1.528 53.671 52.037 0.178 0.000 0.779 28 A CB -1.488 17.625 19.000 0.187 0.000 1.022 28 A HN 2.666 nan 8.150 nan 0.000 0.532 29 G N -2.306 106.574 108.800 0.133 0.000 2.213 29 G HA2 -0.099 3.862 3.960 0.002 0.000 0.236 29 G HA3 -0.099 3.862 3.960 0.002 0.000 0.236 29 G C 0.363 175.295 174.900 0.054 0.000 0.991 29 G CA 0.490 45.642 45.100 0.086 0.000 0.629 29 G HN 2.453 nan 8.290 nan 0.000 0.517 30 I N -1.051 119.550 120.570 0.051 0.000 2.934 30 I HA 0.809 4.980 4.170 0.002 0.000 0.306 30 I C 0.484 176.614 176.117 0.021 0.000 1.110 30 I CA -0.594 60.685 61.300 -0.034 0.000 1.019 30 I CB 1.994 39.880 38.000 -0.189 0.000 1.227 30 I HN 0.368 nan 8.210 nan 0.000 0.434 31 S N 3.841 119.553 115.700 0.019 0.000 2.573 31 S HA 0.175 4.646 4.470 0.002 0.000 0.277 31 S C 0.963 175.666 174.600 0.172 0.000 1.346 31 S CA -0.475 57.779 58.200 0.090 0.000 1.034 31 S CB 0.969 64.209 63.200 0.067 0.000 0.879 31 S HN 0.822 nan 8.310 nan 0.000 0.528 32 M N 0.919 120.655 119.600 0.226 0.000 2.108 32 M HA -0.114 4.367 4.480 0.002 0.000 0.261 32 M C 2.047 178.481 176.300 0.224 0.000 1.066 32 M CA 1.390 56.850 55.300 0.267 0.000 1.107 32 M CB -0.756 31.953 32.600 0.183 0.000 1.356 32 M HN 0.768 nan 8.290 nan 0.000 0.406 33 L N 0.893 122.219 121.223 0.171 0.000 2.042 33 L HA -0.202 4.139 4.340 0.002 0.000 0.210 33 L C 1.977 178.951 176.870 0.173 0.000 1.076 33 L CA 1.996 56.935 54.840 0.166 0.000 0.749 33 L CB -0.585 41.564 42.059 0.150 0.000 0.893 33 L HN 0.281 nan 8.230 nan 0.000 0.432 34 E N -1.699 118.565 120.200 0.106 0.000 2.150 34 E HA -0.203 4.148 4.350 0.002 0.000 0.193 34 E C 2.061 178.713 176.600 0.086 0.000 0.985 34 E CA 1.023 57.462 56.400 0.067 0.000 0.814 34 E CB -0.204 29.462 29.700 -0.057 0.000 0.752 34 E HN 0.627 nan 8.360 nan 0.000 0.466 35 H N -0.010 119.136 119.070 0.126 0.000 2.353 35 H HA -0.076 4.481 4.556 0.002 0.000 0.300 35 H C 2.342 177.733 175.328 0.106 0.000 1.090 35 H CA 1.176 57.287 56.048 0.105 0.000 1.327 35 H CB -0.097 29.712 29.762 0.078 0.000 1.383 35 H HN 0.050 nan 8.280 nan 0.000 0.508 36 V N 1.097 121.155 119.914 0.239 0.000 2.295 36 V HA -0.250 3.871 4.120 0.002 0.000 0.246 36 V C 2.342 178.520 176.094 0.141 0.000 1.049 36 V CA 1.769 64.165 62.300 0.160 0.000 1.024 36 V CB -0.839 31.073 31.823 0.150 0.000 0.648 36 V HN 0.221 nan 8.190 nan 0.000 0.447 37 F N 1.206 121.192 119.950 0.059 0.000 2.126 37 F HA -0.189 4.338 4.527 0.001 0.000 0.299 37 F C 2.569 178.388 175.800 0.031 0.000 1.096 37 F CA 1.731 59.754 58.000 0.037 0.000 1.255 37 F CB -0.223 38.794 39.000 0.029 0.000 0.997 37 F HN -0.017 nan 8.300 nan 0.000 0.479 38 R N -0.422 120.196 120.500 0.197 0.000 2.096 38 R HA -0.124 4.217 4.340 0.002 0.000 0.235 38 R C 2.389 178.681 176.300 -0.012 0.000 1.127 38 R CA 1.548 57.708 56.100 0.101 0.000 0.968 38 R CB -0.677 29.703 30.300 0.134 0.000 0.861 38 R HN 0.234 nan 8.270 nan 0.000 0.440 39 S N 0.336 116.040 115.700 0.006 0.000 2.368 39 S HA -0.079 4.393 4.470 0.002 0.000 0.224 39 S C 2.095 176.644 174.600 -0.086 0.000 1.029 39 S CA 1.002 59.190 58.200 -0.021 0.000 0.988 39 S CB -0.090 63.116 63.200 0.009 0.000 0.838 39 S HN 0.061 nan 8.310 nan 0.000 0.462 40 V N 1.883 121.713 119.914 -0.140 0.000 2.392 40 V HA -0.174 3.947 4.120 0.002 0.000 0.249 40 V C 2.583 178.530 176.094 -0.245 0.000 1.059 40 V CA 1.878 64.065 62.300 -0.189 0.000 1.051 40 V CB -1.463 30.218 31.823 -0.237 0.000 0.658 40 V HN 0.604 nan 8.190 nan 0.000 0.455 41 G N -0.402 108.193 108.800 -0.342 0.000 2.485 41 G HA2 -0.237 3.725 3.960 0.002 0.000 0.221 41 G HA3 -0.237 3.725 3.960 0.002 0.000 0.221 41 G C 1.678 176.496 174.900 -0.137 0.000 1.115 41 G CA 0.984 45.918 45.100 -0.277 0.000 0.751 41 G HN 0.636 nan 8.290 nan 0.000 0.567 42 A N 1.024 123.782 122.820 -0.104 0.000 2.015 42 A HA 0.082 4.403 4.320 0.002 0.000 0.219 42 A C 2.263 179.807 177.584 -0.067 0.000 1.163 42 A CA 1.252 53.249 52.037 -0.066 0.000 0.646 42 A CB -0.339 18.630 19.000 -0.051 0.000 0.806 42 A HN 0.837 nan 8.150 nan 0.000 0.448 43 I N -4.305 116.217 120.570 -0.081 0.000 3.793 43 I HA 0.166 4.337 4.170 0.002 0.000 0.315 43 I C 0.167 176.243 176.117 -0.069 0.000 1.275 43 I CA 0.053 61.310 61.300 -0.072 0.000 1.214 43 I CB -0.466 37.489 38.000 -0.075 0.000 1.018 43 I HN 0.265 nan 8.210 nan 0.000 0.439 44 Q N 1.992 121.748 119.800 -0.073 0.000 2.437 44 Q HA -0.133 4.208 4.340 0.002 0.000 0.354 44 Q C -1.968 173.997 176.000 -0.058 0.000 1.402 44 Q CA -0.102 55.664 55.803 -0.061 0.000 1.020 44 Q CB -1.204 27.508 28.738 -0.043 0.000 1.220 44 Q HN 0.519 nan 8.270 nan 0.000 0.368 45 P HA -0.030 nan 4.420 nan 0.000 0.271 45 P C 0.055 177.356 177.300 0.002 0.000 1.218 45 P CA 0.175 63.252 63.100 -0.040 0.000 0.780 45 P CB 0.954 32.651 31.700 -0.005 0.000 0.901 46 E N 1.165 121.370 120.200 0.007 0.000 2.274 46 E HA -0.031 4.320 4.350 0.002 0.000 0.194 46 E C 0.129 176.837 176.600 0.179 0.000 0.996 46 E CA 1.376 57.825 56.400 0.081 0.000 0.840 46 E CB -0.013 29.735 29.700 0.080 0.000 0.772 46 E HN 0.470 nan 8.360 nan 0.000 0.491 47 K N -0.653 119.914 120.400 0.278 0.000 2.535 47 K HA 0.417 4.738 4.320 0.002 0.000 0.251 47 K C -1.249 175.457 176.600 0.177 0.000 0.942 47 K CA -0.399 56.025 56.287 0.228 0.000 0.798 47 K CB 2.484 35.126 32.500 0.238 0.000 1.267 47 K HN -0.225 nan 8.250 nan 0.000 0.434 48 T N 1.629 116.234 114.554 0.085 0.000 2.841 48 T HA 0.398 4.749 4.350 0.002 0.000 0.285 48 T C -0.915 173.788 174.700 0.006 0.000 0.991 48 T CA -0.621 61.510 62.100 0.053 0.000 0.966 48 T CB 1.329 70.216 68.868 0.033 0.000 0.962 48 T HN 0.185 nan 8.240 nan 0.000 0.438 49 V N 3.586 123.510 119.914 0.016 0.000 2.444 49 V HA 0.500 4.621 4.120 0.002 0.000 0.294 49 V C 0.091 176.183 176.094 -0.004 0.000 1.022 49 V CA -0.766 61.522 62.300 -0.019 0.000 0.850 49 V CB 1.875 33.707 31.823 0.015 0.000 0.992 49 V HN 0.928 nan 8.190 nan 0.000 0.426 50 T N 4.313 118.822 114.554 -0.074 0.000 2.771 50 T HA 0.497 4.848 4.350 0.002 0.000 0.281 50 T C -0.159 174.628 174.700 0.145 0.000 0.982 50 T CA -0.337 61.780 62.100 0.029 0.000 0.978 50 T CB 1.575 70.428 68.868 -0.025 0.000 0.930 50 T HN 0.359 nan 8.240 nan 0.000 0.447 51 V N 5.165 125.174 119.914 0.157 0.000 2.406 51 V HA 0.455 4.576 4.120 0.002 0.000 0.272 51 V C 0.414 176.621 176.094 0.188 0.000 1.043 51 V CA -0.588 61.808 62.300 0.160 0.000 0.915 51 V CB 0.732 32.626 31.823 0.119 0.000 0.988 51 V HN 0.772 nan 8.190 nan 0.000 0.466 52 V N 2.523 122.552 119.914 0.193 0.000 2.919 52 V HA 1.111 5.232 4.120 0.002 0.000 0.316 52 V C 0.325 176.491 176.094 0.119 0.000 1.077 52 V CA 0.405 62.799 62.300 0.157 0.000 0.977 52 V CB 1.592 33.491 31.823 0.126 0.000 1.039 52 V HN 0.832 nan 8.190 nan 0.000 0.441 53 G N 0.648 109.517 108.800 0.114 0.000 3.125 53 G HA2 0.138 4.099 3.960 0.002 0.000 0.136 53 G HA3 0.138 4.099 3.960 0.002 0.000 0.136 53 G C -0.163 174.802 174.900 0.108 0.000 1.411 53 G CA 0.079 45.247 45.100 0.114 0.000 1.130 53 G HN 1.098 nan 8.290 nan 0.000 0.701 54 H N 2.268 121.372 119.070 0.057 0.000 3.184 54 H HA 0.306 4.863 4.556 0.002 0.000 0.274 54 H C 0.398 175.747 175.328 0.035 0.000 0.962 54 H CA 0.973 57.049 56.048 0.046 0.000 1.441 54 H CB -0.188 29.605 29.762 0.052 0.000 1.518 54 H HN 0.400 nan 8.280 nan 0.000 0.539 55 K N 2.843 123.033 120.400 -0.350 0.000 3.148 55 K HA -0.270 4.051 4.320 0.002 0.000 0.267 55 K C 1.181 177.714 176.600 -0.111 0.000 0.996 55 K CA 0.336 56.468 56.287 -0.258 0.000 0.737 55 K CB -1.491 30.813 32.500 -0.326 0.000 1.308 55 K HN 0.746 nan 8.250 nan 0.000 0.470 56 A N 0.679 123.456 122.820 -0.072 0.000 1.986 56 A HA -0.265 4.056 4.320 0.002 0.000 0.220 56 A C 1.882 179.394 177.584 -0.120 0.000 1.171 56 A CA 2.010 54.009 52.037 -0.064 0.000 0.640 56 A CB -0.176 18.798 19.000 -0.043 0.000 0.811 56 A HN 0.532 nan 8.150 nan 0.000 0.451 57 E N 0.155 120.289 120.200 -0.110 0.000 2.048 57 E HA -0.213 4.138 4.350 0.002 0.000 0.202 57 E C 1.917 178.445 176.600 -0.120 0.000 1.021 57 E CA 1.422 57.753 56.400 -0.115 0.000 0.825 57 E CB -0.542 29.105 29.700 -0.089 0.000 0.756 57 E HN 0.612 nan 8.360 nan 0.000 0.454 58 L N 0.095 121.262 121.223 -0.093 0.000 2.012 58 L HA -0.200 4.141 4.340 0.002 0.000 0.210 58 L C 2.301 179.127 176.870 -0.073 0.000 1.073 58 L CA 1.007 55.803 54.840 -0.073 0.000 0.748 58 L CB -0.312 41.716 42.059 -0.051 0.000 0.891 58 L HN 0.102 nan 8.230 nan 0.000 0.431 59 V N -0.305 119.570 119.914 -0.065 0.000 2.343 59 V HA -0.288 3.833 4.120 0.002 0.000 0.247 59 V C 2.229 178.251 176.094 -0.120 0.000 1.051 59 V CA 1.801 64.081 62.300 -0.035 0.000 1.036 59 V CB -0.582 31.257 31.823 0.026 0.000 0.654 59 V HN 0.491 nan 8.190 nan 0.000 0.451 60 E N -0.171 119.836 120.200 -0.322 0.000 2.333 60 E HA -0.261 4.090 4.350 0.002 0.000 0.198 60 E C 2.061 178.480 176.600 -0.302 0.000 1.007 60 E CA 1.055 57.059 56.400 -0.660 0.000 0.845 60 E CB -0.032 29.199 29.700 -0.782 0.000 0.766 60 E HN 0.706 nan 8.360 nan 0.000 0.507 61 E N 1.027 121.130 120.200 -0.163 0.000 2.005 61 E HA -0.142 4.209 4.350 0.002 0.000 0.198 61 E C 0.342 176.915 176.600 -0.045 0.000 1.010 61 E CA 0.809 57.156 56.400 -0.088 0.000 0.825 61 E CB -0.080 29.580 29.700 -0.066 0.000 0.769 61 E HN -0.093 nan 8.360 nan 0.000 0.456 62 V N 2.484 122.382 119.914 -0.027 0.000 2.475 62 V HA -0.026 4.095 4.120 0.002 0.000 0.292 62 V C -0.122 175.974 176.094 0.003 0.000 1.003 62 V CA 0.425 62.716 62.300 -0.016 0.000 1.120 62 V CB -0.674 31.145 31.823 -0.006 0.000 0.937 62 V HN 0.421 nan 8.190 nan 0.000 0.476 63 L N 4.001 125.195 121.223 -0.048 0.000 3.521 63 L HA -0.185 4.156 4.340 0.002 0.000 0.653 63 L C 0.731 177.655 176.870 0.090 0.000 1.077 63 L CA 1.571 56.352 54.840 -0.099 0.000 1.144 63 L CB -1.078 40.768 42.059 -0.355 0.000 1.447 63 L HN 0.903 nan 8.230 nan 0.000 0.811 64 A N 1.081 123.968 122.820 0.111 0.000 3.106 64 A HA 0.791 5.112 4.320 0.002 0.000 0.306 64 A C 1.304 179.004 177.584 0.195 0.000 1.192 64 A CA 0.576 52.771 52.037 0.264 0.000 0.994 64 A CB 0.057 19.112 19.000 0.093 0.000 1.107 64 A HN 1.070 nan 8.150 nan 0.000 0.585 65 G N -0.834 108.034 108.800 0.114 0.000 3.765 65 G HA2 0.011 3.972 3.960 0.002 0.000 0.153 65 G HA3 0.011 3.972 3.960 0.002 0.000 0.153 65 G C 0.856 175.776 174.900 0.034 0.000 1.286 65 G CA 0.308 45.448 45.100 0.067 0.000 0.814 65 G HN 0.382 nan 8.290 nan 0.000 0.772 66 Q N 1.313 121.110 119.800 -0.006 0.000 2.387 66 Q HA 0.184 4.525 4.340 0.002 0.000 0.211 66 Q C 0.313 176.413 176.000 0.167 0.000 0.952 66 Q CA 1.067 56.916 55.803 0.078 0.000 0.957 66 Q CB 0.002 28.739 28.738 -0.000 0.000 1.002 66 Q HN 0.368 nan 8.270 nan 0.000 0.502 67 T N -0.754 113.797 114.554 -0.005 0.000 2.775 67 T HA 0.236 4.587 4.350 0.002 0.000 0.320 67 T C -1.691 172.840 174.700 -0.281 0.000 1.597 67 T CA -0.644 61.395 62.100 -0.102 0.000 1.022 67 T CB 1.622 70.401 68.868 -0.148 0.000 1.485 67 T HN 0.044 nan 8.240 nan 0.000 0.494 68 E N 1.099 121.147 120.200 -0.253 0.000 2.283 68 E HA 0.576 4.927 4.350 0.002 0.000 0.271 68 E C -1.066 175.308 176.600 -0.378 0.000 1.031 68 E CA -0.256 56.031 56.400 -0.188 0.000 0.868 68 E CB 1.045 30.705 29.700 -0.066 0.000 1.094 68 E HN 0.505 nan 8.360 nan 0.000 0.401 69 F N 0.117 120.091 119.950 0.039 0.000 2.532 69 F HA 0.388 4.916 4.527 0.001 0.000 0.321 69 F C -0.123 175.692 175.800 0.025 0.000 1.089 69 F CA -1.010 57.013 58.000 0.037 0.000 0.926 69 F CB 1.860 40.877 39.000 0.029 0.000 1.168 69 F HN 0.069 nan 8.300 nan 0.000 0.459 70 V N -0.801 119.252 119.914 0.232 0.000 2.760 70 V HA 0.645 4.766 4.120 0.002 0.000 0.309 70 V C -0.540 175.629 176.094 0.126 0.000 1.077 70 V CA -0.686 61.690 62.300 0.128 0.000 0.910 70 V CB 1.222 33.085 31.823 0.066 0.000 1.008 70 V HN 0.697 nan 8.190 nan 0.000 0.424 71 T N 3.939 118.543 114.554 0.084 0.000 2.845 71 T HA 0.398 4.749 4.350 0.002 0.000 0.288 71 T C -0.290 174.448 174.700 0.064 0.000 0.980 71 T CA -0.042 62.101 62.100 0.072 0.000 1.071 71 T CB 1.185 70.083 68.868 0.049 0.000 0.941 71 T HN 0.904 nan 8.240 nan 0.000 0.487 72 Q N 2.654 122.505 119.800 0.085 0.000 2.462 72 Q HA 0.290 4.632 4.340 0.002 0.000 0.247 72 Q C 0.670 176.749 176.000 0.130 0.000 1.044 72 Q CA -0.404 55.465 55.803 0.110 0.000 0.803 72 Q CB 0.514 29.333 28.738 0.134 0.000 1.190 72 Q HN 0.698 nan 8.270 nan 0.000 0.507 73 S N 2.658 118.430 115.700 0.120 0.000 2.359 73 S HA -0.100 4.371 4.470 0.002 0.000 0.223 73 S C 0.238 174.903 174.600 0.109 0.000 1.039 73 S CA 1.289 59.547 58.200 0.098 0.000 1.042 73 S CB 0.110 63.359 63.200 0.081 0.000 0.915 73 S HN 0.596 nan 8.310 nan 0.000 0.439 74 E N 1.228 121.511 120.200 0.139 0.000 2.187 74 E HA 0.399 4.750 4.350 0.002 0.000 0.268 74 E C -1.039 175.642 176.600 0.134 0.000 0.896 74 E CA -0.428 56.033 56.400 0.101 0.000 0.766 74 E CB 1.370 31.095 29.700 0.042 0.000 1.142 74 E HN 0.060 nan 8.360 nan 0.000 0.408 75 Q N 2.245 122.114 119.800 0.115 0.000 2.664 75 Q HA 0.204 4.545 4.340 0.002 0.000 0.223 75 Q C 0.548 176.603 176.000 0.091 0.000 1.298 75 Q CA 0.212 56.097 55.803 0.136 0.000 0.965 75 Q CB -0.142 28.661 28.738 0.107 0.000 1.510 75 Q HN 0.383 nan 8.270 nan 0.000 0.567 76 L N -0.081 121.188 121.223 0.077 0.000 2.611 76 L HA 0.421 4.762 4.340 0.002 0.000 0.229 76 L C 0.742 177.719 176.870 0.178 0.000 1.137 76 L CA -0.148 54.701 54.840 0.016 0.000 0.901 76 L CB -0.110 41.812 42.059 -0.228 0.000 1.098 76 L HN 0.629 nan 8.230 nan 0.000 0.456 77 G N -0.636 108.306 108.800 0.237 0.000 2.335 77 G HA2 -0.110 3.851 3.960 0.002 0.000 0.592 77 G HA3 -0.110 3.851 3.960 0.002 0.000 0.592 77 G C 0.423 175.487 174.900 0.274 0.000 1.442 77 G CA -0.195 45.065 45.100 0.266 0.000 0.976 77 G HN 0.035 nan 8.290 nan 0.000 0.652 78 T N -1.587 113.105 114.554 0.230 0.000 2.788 78 T HA 0.035 4.386 4.350 0.002 0.000 0.268 78 T C 2.567 177.366 174.700 0.165 0.000 1.044 78 T CA 2.335 64.543 62.100 0.180 0.000 1.139 78 T CB -0.526 68.434 68.868 0.154 0.000 0.867 78 T HN 1.786 nan 8.240 nan 0.000 0.454 79 G N 0.736 109.657 108.800 0.201 0.000 2.418 79 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 79 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 79 G C 1.550 176.519 174.900 0.114 0.000 1.158 79 G CA 0.873 46.053 45.100 0.134 0.000 0.771 79 G HN 0.706 nan 8.290 nan 0.000 0.545 80 H N 1.163 120.298 119.070 0.108 0.000 2.389 80 H HA 0.052 4.609 4.556 0.002 0.000 0.299 80 H C 2.702 178.050 175.328 0.034 0.000 1.081 80 H CA 1.319 57.368 56.048 0.002 0.000 1.345 80 H CB -0.056 29.765 29.762 0.098 0.000 1.393 80 H HN 0.299 nan 8.280 nan 0.000 0.520 81 A N 0.649 123.503 122.820 0.057 0.000 1.902 81 A HA -0.110 4.211 4.320 0.002 0.000 0.217 81 A C 2.797 180.378 177.584 -0.006 0.000 1.181 81 A CA 1.597 53.647 52.037 0.022 0.000 0.623 81 A CB -0.912 18.155 19.000 0.113 0.000 0.818 81 A HN 0.306 nan 8.150 nan 0.000 0.443 82 V N -0.218 119.708 119.914 0.019 0.000 2.490 82 V HA -0.300 3.821 4.120 0.002 0.000 0.250 82 V C 2.565 178.711 176.094 0.087 0.000 1.061 82 V CA 2.083 64.406 62.300 0.038 0.000 1.064 82 V CB -0.716 31.080 31.823 -0.044 0.000 0.670 82 V HN 0.572 nan 8.190 nan 0.000 0.461 83 M N -1.186 118.403 119.600 -0.018 0.000 2.159 83 M HA -0.186 4.295 4.480 0.002 0.000 0.263 83 M C 2.158 178.417 176.300 -0.069 0.000 1.063 83 M CA 1.575 56.861 55.300 -0.023 0.000 1.110 83 M CB -0.302 32.185 32.600 -0.188 0.000 1.374 83 M HN 0.258 nan 8.290 nan 0.000 0.411 84 M N -0.364 119.150 119.600 -0.142 0.000 2.435 84 M HA -0.106 4.375 4.480 0.002 0.000 0.262 84 M C 2.152 178.427 176.300 -0.042 0.000 1.065 84 M CA 1.613 56.847 55.300 -0.111 0.000 1.076 84 M CB -1.829 30.712 32.600 -0.098 0.000 1.403 84 M HN 0.379 nan 8.290 nan 0.000 0.454 85 T N -3.466 111.098 114.554 0.017 0.000 3.129 85 T HA 0.065 4.416 4.350 0.002 0.000 0.251 85 T C 1.383 175.995 174.700 -0.147 0.000 1.117 85 T CA 0.252 62.357 62.100 0.008 0.000 1.034 85 T CB -0.100 68.841 68.868 0.122 0.000 0.968 85 T HN 0.419 nan 8.240 nan 0.000 0.526 86 E N 2.117 122.182 120.200 -0.226 0.000 2.097 86 E HA -0.107 4.244 4.350 0.002 0.000 0.196 86 E C -0.701 175.664 176.600 -0.392 0.000 1.000 86 E CA 1.509 57.591 56.400 -0.530 0.000 0.804 86 E CB -1.102 28.393 29.700 -0.342 0.000 0.740 86 E HN 0.490 nan 8.360 nan 0.000 0.454 87 P HA -0.142 nan 4.420 nan 0.000 0.221 87 P C 0.982 178.172 177.300 -0.183 0.000 1.145 87 P CA 1.216 64.211 63.100 -0.175 0.000 0.795 87 P CB 0.078 31.712 31.700 -0.110 0.000 0.775 88 I N -2.712 117.736 120.570 -0.202 0.000 3.172 88 I HA -0.005 4.167 4.170 0.002 0.000 0.278 88 I C 1.821 177.770 176.117 -0.279 0.000 1.174 88 I CA 0.758 61.944 61.300 -0.190 0.000 1.445 88 I CB -0.035 37.885 38.000 -0.133 0.000 1.175 88 I HN -0.155 nan 8.210 nan 0.000 0.447 89 L N 0.441 121.441 121.223 -0.372 0.000 2.575 89 L HA 0.130 4.471 4.340 0.002 0.000 0.228 89 L C 0.955 177.506 176.870 -0.531 0.000 1.075 89 L CA -0.074 54.500 54.840 -0.442 0.000 0.867 89 L CB -0.058 41.862 42.059 -0.232 0.000 1.097 89 L HN 0.220 nan 8.230 nan 0.000 0.485 90 E N 1.028 120.750 120.200 -0.796 0.000 2.452 90 E HA 0.173 4.524 4.350 0.002 0.000 0.261 90 E C 0.955 177.382 176.600 -0.288 0.000 0.987 90 E CA 0.634 56.624 56.400 -0.684 0.000 0.926 90 E CB 0.600 29.927 29.700 -0.621 0.000 0.934 90 E HN 0.260 nan 8.360 nan 0.000 0.452 91 G N 3.016 111.738 108.800 -0.130 0.000 2.258 91 G HA2 -0.264 3.697 3.960 0.002 0.000 0.233 91 G HA3 -0.264 3.697 3.960 0.002 0.000 0.233 91 G C 0.219 175.102 174.900 -0.029 0.000 1.006 91 G CA 0.119 45.179 45.100 -0.066 0.000 0.620 91 G HN 0.466 nan 8.290 nan 0.000 0.511 92 L N 1.761 122.955 121.223 -0.049 0.000 2.421 92 L HA 0.628 4.969 4.340 0.002 0.000 0.263 92 L C 1.044 178.003 176.870 0.148 0.000 1.122 92 L CA -0.081 54.769 54.840 0.017 0.000 0.804 92 L CB 1.491 43.465 42.059 -0.141 0.000 1.150 92 L HN 0.428 nan 8.230 nan 0.000 0.457 93 S N 0.006 115.825 115.700 0.199 0.000 2.509 93 S HA 0.943 5.414 4.470 0.002 0.000 0.297 93 S C -0.162 174.559 174.600 0.202 0.000 1.118 93 S CA -0.045 58.255 58.200 0.168 0.000 1.074 93 S CB 2.011 65.256 63.200 0.076 0.000 1.038 93 S HN 1.084 nan 8.310 nan 0.000 0.498 94 G N 1.347 110.185 108.800 0.063 0.000 2.352 94 G HA2 0.265 4.226 3.960 0.002 0.000 0.283 94 G HA3 0.265 4.226 3.960 0.002 0.000 0.283 94 G C -2.022 172.760 174.900 -0.196 0.000 1.308 94 G CA -0.993 43.979 45.100 -0.212 0.000 0.892 94 G HN 0.845 nan 8.290 nan 0.000 0.504 95 H N 0.127 119.185 119.070 -0.020 0.000 2.481 95 H HA 0.660 5.217 4.556 0.002 0.000 0.333 95 H C -0.598 174.747 175.328 0.029 0.000 1.066 95 H CA -0.122 55.936 56.048 0.017 0.000 1.209 95 H CB 1.593 31.331 29.762 -0.039 0.000 1.445 95 H HN 0.412 nan 8.280 nan 0.000 0.488 96 T N 4.243 118.940 114.554 0.239 0.000 2.770 96 T HA 0.218 4.569 4.350 0.002 0.000 0.283 96 T C 0.264 175.058 174.700 0.158 0.000 0.988 96 T CA -0.646 61.615 62.100 0.267 0.000 0.957 96 T CB 1.068 70.149 68.868 0.355 0.000 0.930 96 T HN 0.268 nan 8.240 nan 0.000 0.443 97 L N 5.433 126.721 121.223 0.110 0.000 2.305 97 L HA 0.649 4.990 4.340 0.002 0.000 0.281 97 L C -0.847 176.106 176.870 0.138 0.000 1.085 97 L CA -0.098 54.774 54.840 0.053 0.000 0.813 97 L CB 0.708 42.772 42.059 0.008 0.000 1.157 97 L HN 0.386 nan 8.230 nan 0.000 0.436 98 V N 7.100 127.126 119.914 0.186 0.000 2.448 98 V HA 0.548 4.669 4.120 0.002 0.000 0.295 98 V C -0.299 175.934 176.094 0.232 0.000 1.025 98 V CA -0.441 62.020 62.300 0.268 0.000 0.859 98 V CB 1.526 33.607 31.823 0.430 0.000 0.988 98 V HN 0.765 nan 8.190 nan 0.000 0.431 99 I N 3.208 123.876 120.570 0.165 0.000 2.802 99 I HA 0.845 5.016 4.170 0.002 0.000 0.298 99 I C 0.028 176.214 176.117 0.115 0.000 1.176 99 I CA -0.554 60.809 61.300 0.105 0.000 1.025 99 I CB 2.072 40.105 38.000 0.054 0.000 1.243 99 I HN 0.701 nan 8.210 nan 0.000 0.424 100 A N 3.778 126.653 122.820 0.092 0.000 2.322 100 A HA 0.555 4.876 4.320 0.002 0.000 0.269 100 A C 0.921 178.561 177.584 0.094 0.000 1.094 100 A CA 0.128 52.222 52.037 0.096 0.000 0.807 100 A CB 0.734 19.779 19.000 0.074 0.000 1.047 100 A HN 1.000 nan 8.150 nan 0.000 0.487 101 G N -0.228 108.636 108.800 0.105 0.000 2.985 101 G HA2 0.140 4.101 3.960 0.002 0.000 0.209 101 G HA3 0.140 4.101 3.960 0.002 0.000 0.209 101 G C 0.230 175.195 174.900 0.108 0.000 1.165 101 G CA 0.884 46.055 45.100 0.119 0.000 0.776 101 G HN 0.817 nan 8.290 nan 0.000 0.541 102 D N -0.195 120.254 120.400 0.083 0.000 2.559 102 D HA 0.039 4.680 4.640 0.002 0.000 0.234 102 D C 0.662 176.994 176.300 0.053 0.000 1.226 102 D CA -0.245 53.795 54.000 0.066 0.000 0.830 102 D CB -0.342 40.482 40.800 0.040 0.000 1.028 102 D HN 0.081 nan 8.370 nan 0.000 0.492 103 T N -1.562 113.027 114.554 0.058 0.000 3.401 103 T HA 0.330 4.682 4.350 0.002 0.000 0.341 103 T C -1.967 172.759 174.700 0.044 0.000 1.674 103 T CA -1.232 60.894 62.100 0.044 0.000 1.600 103 T CB 1.618 70.505 68.868 0.032 0.000 0.974 103 T HN -0.182 nan 8.240 nan 0.000 0.672 104 P HA 0.132 nan 4.420 nan 0.000 0.237 104 P C 1.025 178.298 177.300 -0.046 0.000 1.178 104 P CA 0.119 63.238 63.100 0.032 0.000 0.766 104 P CB 0.223 31.935 31.700 0.019 0.000 0.876 105 L N -1.048 120.152 121.223 -0.040 0.000 2.567 105 L HA 0.220 4.561 4.340 0.002 0.000 0.225 105 L C 1.358 178.213 176.870 -0.026 0.000 1.119 105 L CA -0.246 54.561 54.840 -0.054 0.000 0.871 105 L CB -0.219 41.813 42.059 -0.045 0.000 1.036 105 L HN -0.161 nan 8.230 nan 0.000 0.459 106 I N 1.311 121.876 120.570 -0.008 0.000 2.533 106 I HA -0.009 4.162 4.170 0.002 0.000 0.284 106 I C 0.994 177.112 176.117 0.001 0.000 1.109 106 I CA 0.088 61.384 61.300 -0.007 0.000 1.412 106 I CB 0.933 38.927 38.000 -0.010 0.000 1.396 106 I HN 0.163 nan 8.210 nan 0.000 0.543 107 T N 1.996 116.548 114.554 -0.003 0.000 2.899 107 T HA 0.291 4.642 4.350 0.002 0.000 0.284 107 T C 1.322 176.019 174.700 -0.006 0.000 1.004 107 T CA -0.332 61.769 62.100 0.001 0.000 1.043 107 T CB 1.707 70.572 68.868 -0.005 0.000 1.013 107 T HN 0.721 nan 8.240 nan 0.000 0.518 108 G N -0.227 108.569 108.800 -0.006 0.000 2.422 108 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 108 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 108 G C 1.217 176.101 174.900 -0.028 0.000 1.146 108 G CA 0.874 45.960 45.100 -0.023 0.000 0.769 108 G HN 0.939 nan 8.290 nan 0.000 0.547 109 E N 0.394 120.583 120.200 -0.019 0.000 2.077 109 E HA -0.125 4.226 4.350 0.002 0.000 0.193 109 E C 2.568 179.155 176.600 -0.020 0.000 0.989 109 E CA 1.258 57.646 56.400 -0.020 0.000 0.800 109 E CB -0.139 29.554 29.700 -0.011 0.000 0.746 109 E HN 0.379 nan 8.360 nan 0.000 0.452 110 S N 0.579 116.276 115.700 -0.005 0.000 2.368 110 S HA -0.085 4.386 4.470 0.002 0.000 0.224 110 S C 1.935 176.517 174.600 -0.031 0.000 1.029 110 S CA 0.815 59.030 58.200 0.024 0.000 0.988 110 S CB -0.162 63.063 63.200 0.041 0.000 0.838 110 S HN 0.283 nan 8.310 nan 0.000 0.462 111 L N 1.116 122.311 121.223 -0.047 0.000 2.046 111 L HA -0.127 4.214 4.340 0.002 0.000 0.208 111 L C 2.436 179.241 176.870 -0.109 0.000 1.077 111 L CA 1.281 56.074 54.840 -0.077 0.000 0.747 111 L CB -0.517 41.503 42.059 -0.065 0.000 0.896 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 K N -0.090 120.256 120.400 -0.091 0.000 2.097 112 K HA -0.139 4.182 4.320 0.002 0.000 0.206 112 K C 1.894 178.410 176.600 -0.141 0.000 1.049 112 K CA 1.216 57.446 56.287 -0.096 0.000 0.933 112 K CB -0.166 32.294 32.500 -0.067 0.000 0.717 112 K HN 0.306 nan 8.250 nan 0.000 0.442 113 N N 1.206 119.798 118.700 -0.180 0.000 2.188 113 N HA -0.145 4.596 4.740 0.002 0.000 0.184 113 N C 1.742 176.877 175.510 -0.625 0.000 1.018 113 N CA 0.745 53.596 53.050 -0.330 0.000 0.858 113 N CB -0.247 38.070 38.487 -0.283 0.000 0.989 113 N HN 0.068 nan 8.380 nan 0.000 0.426 114 L N 1.184 122.082 121.223 -0.542 0.000 2.017 114 L HA -0.030 4.311 4.340 0.002 0.000 0.208 114 L C 1.937 178.672 176.870 -0.224 0.000 1.073 114 L CA 1.358 55.915 54.840 -0.471 0.000 0.745 114 L CB -0.594 41.335 42.059 -0.216 0.000 0.894 114 L HN 0.055 nan 8.230 nan 0.000 0.432 115 I N -0.139 120.324 120.570 -0.177 0.000 2.179 115 I HA -0.275 3.896 4.170 0.002 0.000 0.242 115 I C 2.162 178.227 176.117 -0.087 0.000 1.088 115 I CA 1.471 62.691 61.300 -0.133 0.000 1.357 115 I CB -1.111 36.814 38.000 -0.125 0.000 1.051 115 I HN 0.336 nan 8.210 nan 0.000 0.409 116 D N 0.381 120.724 120.400 -0.096 0.000 2.104 116 D HA -0.240 4.401 4.640 0.002 0.000 0.194 116 D C 2.018 178.319 176.300 0.002 0.000 0.994 116 D CA 1.164 55.128 54.000 -0.059 0.000 0.830 116 D CB -0.479 40.283 40.800 -0.063 0.000 0.959 116 D HN 0.267 nan 8.370 nan 0.000 0.452 117 F N 0.661 120.513 119.950 -0.165 0.000 2.134 117 F HA -0.192 4.336 4.527 0.002 0.000 0.299 117 F C 2.405 178.220 175.800 0.025 0.000 1.097 117 F CA 1.673 59.641 58.000 -0.053 0.000 1.264 117 F CB -0.406 38.464 39.000 -0.216 0.000 1.001 117 F HN 0.040 nan 8.300 nan 0.000 0.479 118 H N 0.067 119.206 119.070 0.114 0.000 2.319 118 H HA -0.165 4.392 4.556 0.002 0.000 0.299 118 H C 2.133 177.389 175.328 -0.120 0.000 1.092 118 H CA 2.729 58.777 56.048 0.001 0.000 1.302 118 H CB -0.397 29.298 29.762 -0.111 0.000 1.373 118 H HN 0.374 nan 8.280 nan 0.000 0.497 119 I N 0.143 120.644 120.570 -0.116 0.000 2.163 119 I HA -0.272 3.899 4.170 0.002 0.000 0.240 119 I C 2.012 178.036 176.117 -0.155 0.000 1.081 119 I CA 1.207 62.398 61.300 -0.182 0.000 1.353 119 I CB -0.349 37.568 38.000 -0.139 0.000 1.054 119 I HN 0.351 nan 8.210 nan 0.000 0.407 120 N N 0.143 118.759 118.700 -0.139 0.000 2.166 120 N HA -0.184 4.557 4.740 0.002 0.000 0.186 120 N C 1.666 176.988 175.510 -0.314 0.000 1.019 120 N CA 1.327 54.259 53.050 -0.198 0.000 0.856 120 N CB -0.485 37.886 38.487 -0.193 0.000 0.993 120 N HN 0.508 nan 8.380 nan 0.000 0.426 121 H N 0.679 119.520 119.070 -0.383 0.000 2.548 121 H HA 0.155 4.712 4.556 0.002 0.000 0.265 121 H C 0.044 175.210 175.328 -0.271 0.000 0.969 121 H CA 0.192 56.015 56.048 -0.375 0.000 1.155 121 H CB 0.444 29.866 29.762 -0.566 0.000 1.394 121 H HN 0.151 nan 8.280 nan 0.000 0.570 122 K N 1.379 121.665 120.400 -0.190 0.000 3.148 122 K HA -0.184 4.137 4.320 0.002 0.000 0.267 122 K C -0.642 175.821 176.600 -0.228 0.000 0.996 122 K CA 0.195 56.363 56.287 -0.199 0.000 0.737 122 K CB -1.693 30.731 32.500 -0.127 0.000 1.308 122 K HN 0.532 nan 8.250 nan 0.000 0.470 123 N N -0.488 117.991 118.700 -0.368 0.000 2.483 123 N HA 0.169 4.910 4.740 0.002 0.000 0.269 123 N C 1.236 176.548 175.510 -0.330 0.000 1.209 123 N CA -0.571 52.309 53.050 -0.283 0.000 0.969 123 N CB 1.178 39.574 38.487 -0.152 0.000 1.173 123 N HN -0.099 nan 8.380 nan 0.000 0.475 124 V N 0.199 120.012 119.914 -0.169 0.000 2.878 124 V HA 0.179 4.300 4.120 0.002 0.000 0.250 124 V C 0.356 176.435 176.094 -0.025 0.000 1.075 124 V CA 0.871 63.062 62.300 -0.182 0.000 1.096 124 V CB -0.285 31.275 31.823 -0.437 0.000 0.724 124 V HN 0.784 nan 8.190 nan 0.000 0.467 125 A N -0.812 122.033 122.820 0.042 0.000 2.459 125 A HA 0.703 5.024 4.320 0.002 0.000 0.296 125 A C -0.513 177.186 177.584 0.192 0.000 1.039 125 A CA -0.270 51.885 52.037 0.198 0.000 0.698 125 A CB 1.577 20.801 19.000 0.373 0.000 1.261 125 A HN 0.093 nan 8.150 nan 0.000 0.405 126 T N 2.547 117.184 114.554 0.138 0.000 2.848 126 T HA 0.593 4.944 4.350 0.002 0.000 0.285 126 T C -0.434 174.267 174.700 0.003 0.000 0.995 126 T CA -0.083 62.106 62.100 0.148 0.000 0.970 126 T CB 0.796 69.832 68.868 0.281 0.000 0.976 126 T HN 0.471 nan 8.240 nan 0.000 0.441 127 I N 3.044 123.628 120.570 0.024 0.000 2.412 127 I HA 0.410 4.581 4.170 0.002 0.000 0.296 127 I C -0.423 175.614 176.117 -0.134 0.000 0.987 127 I CA -1.069 60.210 61.300 -0.034 0.000 1.180 127 I CB 1.463 39.487 38.000 0.039 0.000 1.340 127 I HN 0.356 nan 8.210 nan 0.000 0.455 128 L N 7.123 128.214 121.223 -0.219 0.000 2.281 128 L HA 0.472 4.813 4.340 0.002 0.000 0.285 128 L C 0.308 177.049 176.870 -0.215 0.000 1.074 128 L CA 0.600 55.339 54.840 -0.169 0.000 0.817 128 L CB 0.643 42.609 42.059 -0.154 0.000 1.168 128 L HN 0.825 nan 8.230 nan 0.000 0.434 129 T N 2.417 116.837 114.554 -0.222 0.000 2.888 129 T HA 1.005 5.356 4.350 0.002 0.000 0.288 129 T C -0.461 174.076 174.700 -0.273 0.000 1.063 129 T CA -0.246 61.707 62.100 -0.245 0.000 1.010 129 T CB 1.802 70.534 68.868 -0.227 0.000 1.214 129 T HN 0.987 nan 8.240 nan 0.000 0.533 130 A N 0.330 122.923 122.820 -0.379 0.000 2.581 130 A HA 0.778 5.099 4.320 0.002 0.000 0.290 130 A C -1.509 175.537 177.584 -0.897 0.000 1.119 130 A CA -0.999 50.661 52.037 -0.629 0.000 0.670 130 A CB 1.156 19.871 19.000 -0.475 0.000 1.280 130 A HN 0.882 nan 8.150 nan 0.000 0.425 131 E N -0.340 118.867 120.200 -1.655 0.000 2.212 131 E HA 0.664 5.015 4.350 0.002 0.000 0.268 131 E C -1.108 175.023 176.600 -0.782 0.000 0.902 131 E CA -0.559 55.219 56.400 -1.036 0.000 0.779 131 E CB 2.279 31.483 29.700 -0.827 0.000 1.172 131 E HN 0.610 nan 8.360 nan 0.000 0.409 132 T N 0.715 115.014 114.554 -0.425 0.000 2.932 132 T HA 0.121 4.473 4.350 0.002 0.000 0.318 132 T C -0.491 174.124 174.700 -0.143 0.000 1.265 132 T CA -0.646 61.304 62.100 -0.250 0.000 1.036 132 T CB 1.186 69.893 68.868 -0.269 0.000 1.209 132 T HN 0.340 nan 8.240 nan 0.000 0.484 133 D N 2.024 122.381 120.400 -0.071 0.000 2.317 133 D HA 0.026 4.667 4.640 0.002 0.000 0.211 133 D C 0.165 176.456 176.300 -0.015 0.000 0.966 133 D CA 0.677 54.654 54.000 -0.038 0.000 0.876 133 D CB 0.259 41.049 40.800 -0.016 0.000 0.927 133 D HN 0.482 nan 8.370 nan 0.000 0.519 134 N N 1.707 120.408 118.700 0.001 0.000 2.904 134 N HA 0.127 4.868 4.740 0.002 0.000 0.257 134 N C -2.058 173.525 175.510 0.123 0.000 1.363 134 N CA -0.907 52.181 53.050 0.063 0.000 0.856 134 N CB 1.821 40.353 38.487 0.075 0.000 1.166 134 N HN 0.111 nan 8.380 nan 0.000 0.499 135 P HA -0.028 nan 4.420 nan 0.000 0.245 135 P C 0.336 177.800 177.300 0.274 0.000 1.212 135 P CA -0.293 62.899 63.100 0.153 0.000 0.774 135 P CB -0.068 31.633 31.700 0.002 0.000 0.999 136 F N 2.340 122.351 119.950 0.101 0.000 2.604 136 F HA 0.259 4.787 4.527 0.002 0.000 0.393 136 F C 1.525 177.308 175.800 -0.028 0.000 1.043 136 F CA 1.892 59.911 58.000 0.031 0.000 1.227 136 F CB -0.065 38.935 39.000 0.000 0.000 1.016 136 F HN 0.291 nan 8.300 nan 0.000 0.556 137 G N 3.663 111.850 108.800 -1.022 0.000 2.253 137 G HA2 -0.328 3.633 3.960 0.002 0.000 0.251 137 G HA3 -0.328 3.633 3.960 0.002 0.000 0.251 137 G C -0.138 174.424 174.900 -0.563 0.000 0.998 137 G CA 0.146 44.695 45.100 -0.918 0.000 0.621 137 G HN 0.730 nan 8.290 nan 0.000 0.524 138 Y N 1.307 121.445 120.300 -0.270 0.000 2.320 138 Y HA 0.538 5.089 4.550 0.002 0.000 0.324 138 Y C 1.384 177.177 175.900 -0.178 0.000 1.190 138 Y CA 0.000 57.986 58.100 -0.190 0.000 1.215 138 Y CB 1.162 39.531 38.460 -0.153 0.000 1.221 138 Y HN 0.302 nan 8.280 nan 0.000 0.486 139 G N 3.129 111.940 108.800 0.019 0.000 2.441 139 G HA2 0.285 4.246 3.960 0.002 0.000 0.243 139 G HA3 0.285 4.246 3.960 0.002 0.000 0.243 139 G C -0.312 174.576 174.900 -0.020 0.000 1.281 139 G CA -0.787 44.292 45.100 -0.034 0.000 0.854 139 G HN 0.395 nan 8.290 nan 0.000 0.560 140 R N 1.237 121.713 120.500 -0.041 0.000 2.428 140 R HA 0.261 4.602 4.340 0.002 0.000 0.294 140 R C -0.231 176.040 176.300 -0.048 0.000 1.000 140 R CA -1.023 55.040 56.100 -0.061 0.000 0.960 140 R CB 1.605 31.858 30.300 -0.078 0.000 1.076 140 R HN 0.280 nan 8.270 nan 0.000 0.475 141 I N 3.749 124.280 120.570 -0.065 0.000 2.308 141 I HA 0.096 4.267 4.170 0.002 0.000 0.293 141 I C 0.297 176.395 176.117 -0.032 0.000 1.078 141 I CA -0.592 60.684 61.300 -0.039 0.000 1.292 141 I CB 0.474 38.438 38.000 -0.060 0.000 1.423 141 I HN 0.125 nan 8.210 nan 0.000 0.493 142 V N 8.513 128.425 119.914 -0.003 0.000 2.432 142 V HA 0.374 4.495 4.120 0.002 0.000 0.271 142 V C 0.672 176.783 176.094 0.028 0.000 1.046 142 V CA -0.548 61.757 62.300 0.009 0.000 0.945 142 V CB 0.721 32.563 31.823 0.032 0.000 0.992 142 V HN 0.665 nan 8.190 nan 0.000 0.471 143 R N 3.057 123.574 120.500 0.027 0.000 2.919 143 R HA 0.560 4.901 4.340 0.002 0.000 0.260 143 R C -0.531 175.800 176.300 0.051 0.000 1.067 143 R CA -0.912 55.210 56.100 0.037 0.000 1.003 143 R CB 1.476 31.790 30.300 0.023 0.000 1.192 143 R HN 0.844 nan 8.270 nan 0.000 0.488 144 N N -0.940 117.790 118.700 0.050 0.000 2.604 144 N HA 0.087 4.828 4.740 0.002 0.000 0.297 144 N C -0.035 175.503 175.510 0.046 0.000 1.266 144 N CA -0.674 52.407 53.050 0.052 0.000 0.961 144 N CB 0.301 38.817 38.487 0.048 0.000 1.166 144 N HN 0.420 nan 8.380 nan 0.000 0.601 145 D N -1.087 119.339 120.400 0.043 0.000 2.228 145 D HA -0.199 4.442 4.640 0.002 0.000 0.203 145 D C 0.251 176.571 176.300 0.033 0.000 0.988 145 D CA 1.354 55.376 54.000 0.037 0.000 0.864 145 D CB -0.411 40.408 40.800 0.032 0.000 0.928 145 D HN 0.589 nan 8.370 nan 0.000 0.469 146 N N -0.367 118.353 118.700 0.034 0.000 2.313 146 N HA 0.240 4.981 4.740 0.002 0.000 0.207 146 N C 0.251 175.782 175.510 0.036 0.000 1.141 146 N CA 0.590 53.660 53.050 0.033 0.000 0.830 146 N CB 0.118 38.625 38.487 0.033 0.000 1.008 146 N HN 0.112 nan 8.380 nan 0.000 0.481 147 A N -0.365 122.476 122.820 0.035 0.000 2.847 147 A HA -0.261 4.060 4.320 0.002 0.000 0.263 147 A C -0.059 177.548 177.584 0.039 0.000 1.391 147 A CA 0.956 53.012 52.037 0.032 0.000 0.866 147 A CB -2.242 16.775 19.000 0.029 0.000 1.057 147 A HN 0.535 nan 8.150 nan 0.000 0.673 148 E N -0.413 119.814 120.200 0.045 0.000 2.283 148 E HA 0.439 4.791 4.350 0.002 0.000 0.278 148 E C 0.111 176.745 176.600 0.056 0.000 1.027 148 E CA -0.537 55.895 56.400 0.054 0.000 0.843 148 E CB 1.407 31.140 29.700 0.055 0.000 1.062 148 E HN 0.312 nan 8.360 nan 0.000 0.401 149 V N 5.303 125.257 119.914 0.065 0.000 2.450 149 V HA -0.086 4.035 4.120 0.002 0.000 0.281 149 V C 0.762 176.906 176.094 0.083 0.000 1.019 149 V CA 0.360 62.703 62.300 0.071 0.000 1.062 149 V CB 0.402 32.276 31.823 0.086 0.000 0.979 149 V HN 0.672 nan 8.190 nan 0.000 0.477 150 L N 5.362 126.630 121.223 0.074 0.000 2.221 150 L HA 0.322 4.663 4.340 0.002 0.000 0.202 150 L C 1.092 178.011 176.870 0.083 0.000 1.074 150 L CA 1.188 56.073 54.840 0.076 0.000 0.795 150 L CB -0.360 41.738 42.059 0.066 0.000 0.960 150 L HN 0.899 nan 8.230 nan 0.000 0.458 151 R N -1.994 118.554 120.500 0.079 0.000 3.000 151 R HA 0.384 4.725 4.340 0.002 0.000 0.280 151 R C -1.533 174.811 176.300 0.074 0.000 0.950 151 R CA -0.801 55.349 56.100 0.083 0.000 0.822 151 R CB 0.561 30.904 30.300 0.071 0.000 1.445 151 R HN -0.157 nan 8.270 nan 0.000 0.492 152 I N 1.334 121.951 120.570 0.078 0.000 2.436 152 I HA 0.422 4.593 4.170 0.002 0.000 0.289 152 I C -0.714 175.428 176.117 0.041 0.000 1.010 152 I CA -1.294 60.041 61.300 0.060 0.000 1.098 152 I CB 2.161 40.217 38.000 0.094 0.000 1.266 152 I HN 0.370 nan 8.210 nan 0.000 0.434 153 V N 6.568 126.490 119.914 0.013 0.000 2.448 153 V HA 0.406 4.527 4.120 0.002 0.000 0.295 153 V C 0.000 176.071 176.094 -0.039 0.000 1.025 153 V CA -0.376 61.929 62.300 0.009 0.000 0.859 153 V CB 1.724 33.557 31.823 0.017 0.000 0.988 153 V HN 0.609 nan 8.190 nan 0.000 0.431 154 E N 3.704 123.861 120.200 -0.071 0.000 2.390 154 E HA 0.071 4.422 4.350 0.002 0.000 0.261 154 E C 0.613 177.154 176.600 -0.099 0.000 1.076 154 E CA 0.038 56.348 56.400 -0.151 0.000 0.905 154 E CB 1.370 30.884 29.700 -0.310 0.000 0.984 154 E HN 0.840 nan 8.360 nan 0.000 0.427 155 Q N 2.779 122.490 119.800 -0.148 0.000 2.062 155 Q HA -0.237 4.104 4.340 0.002 0.000 0.209 155 Q C 1.385 177.339 176.000 -0.077 0.000 0.996 155 Q CA 1.992 57.706 55.803 -0.148 0.000 0.859 155 Q CB 0.095 28.641 28.738 -0.320 0.000 0.920 155 Q HN 0.258 nan 8.270 nan 0.000 0.415 156 K N 0.485 120.843 120.400 -0.071 0.000 2.103 156 K HA -0.132 4.189 4.320 0.002 0.000 0.207 156 K C 1.514 178.131 176.600 0.028 0.000 1.048 156 K CA 1.602 57.885 56.287 -0.007 0.000 0.930 156 K CB -0.300 32.208 32.500 0.013 0.000 0.716 156 K HN 0.490 nan 8.250 nan 0.000 0.444 157 D N 0.515 120.941 120.400 0.044 0.000 2.348 157 D HA 0.037 4.678 4.640 0.002 0.000 0.211 157 D C 0.519 176.847 176.300 0.046 0.000 0.998 157 D CA 0.097 54.136 54.000 0.065 0.000 0.873 157 D CB 0.234 41.109 40.800 0.125 0.000 0.925 157 D HN 0.047 nan 8.370 nan 0.000 0.524 158 A N 1.432 124.267 122.820 0.025 0.000 2.386 158 A HA 0.353 4.674 4.320 0.002 0.000 0.248 158 A C 0.940 178.549 177.584 0.041 0.000 1.082 158 A CA -0.260 51.792 52.037 0.024 0.000 0.789 158 A CB 0.317 19.315 19.000 -0.004 0.000 1.025 158 A HN 0.142 nan 8.150 nan 0.000 0.490 159 T N -1.181 113.409 114.554 0.059 0.000 2.847 159 T HA 0.282 4.633 4.350 0.002 0.000 0.279 159 T C 0.731 175.481 174.700 0.082 0.000 0.984 159 T CA 0.438 62.587 62.100 0.082 0.000 0.988 159 T CB 0.852 69.795 68.868 0.125 0.000 1.040 159 T HN 0.641 nan 8.240 nan 0.000 0.528 160 D N -0.526 119.931 120.400 0.096 0.000 2.149 160 D HA -0.168 4.473 4.640 0.002 0.000 0.198 160 D C 1.476 177.845 176.300 0.115 0.000 0.990 160 D CA 1.215 55.271 54.000 0.092 0.000 0.839 160 D CB -0.305 40.550 40.800 0.092 0.000 0.948 160 D HN 0.527 nan 8.370 nan 0.000 0.460 161 F N 1.342 121.302 119.950 0.017 0.000 2.146 161 F HA 0.008 4.536 4.527 0.002 0.000 0.298 161 F C 1.980 177.788 175.800 0.013 0.000 1.096 161 F CA 1.393 59.402 58.000 0.014 0.000 1.275 161 F CB -0.332 38.675 39.000 0.011 0.000 1.008 161 F HN -0.016 nan 8.300 nan 0.000 0.480 162 E N 0.214 120.278 120.200 -0.227 0.000 2.204 162 E HA -0.193 4.158 4.350 0.002 0.000 0.194 162 E C 1.963 178.426 176.600 -0.229 0.000 0.989 162 E CA 1.074 57.285 56.400 -0.314 0.000 0.824 162 E CB -0.226 29.424 29.700 -0.084 0.000 0.756 162 E HN 0.456 nan 8.360 nan 0.000 0.477 163 K N 0.693 121.021 120.400 -0.121 0.000 2.280 163 K HA -0.194 4.128 4.320 0.002 0.000 0.202 163 K C 2.011 178.558 176.600 -0.087 0.000 1.047 163 K CA 0.884 57.133 56.287 -0.064 0.000 0.942 163 K CB -0.022 32.482 32.500 0.006 0.000 0.739 163 K HN -0.031 nan 8.250 nan 0.000 0.457 164 Q N 1.058 120.763 119.800 -0.158 0.000 2.482 164 Q HA 0.071 4.412 4.340 0.002 0.000 0.209 164 Q C -0.081 175.819 176.000 -0.167 0.000 0.961 164 Q CA 0.253 55.972 55.803 -0.139 0.000 0.945 164 Q CB 0.098 28.754 28.738 -0.136 0.000 1.012 164 Q HN 0.215 nan 8.270 nan 0.000 0.515 165 I N 1.376 121.822 120.570 -0.207 0.000 2.556 165 I HA -0.059 4.112 4.170 0.002 0.000 0.284 165 I C 0.995 177.029 176.117 -0.138 0.000 1.114 165 I CA 0.332 61.523 61.300 -0.182 0.000 1.418 165 I CB 0.874 38.763 38.000 -0.186 0.000 1.394 165 I HN 0.104 nan 8.210 nan 0.000 0.552 166 K N 4.131 124.448 120.400 -0.138 0.000 2.356 166 K HA 0.013 4.334 4.320 0.002 0.000 0.195 166 K C 0.541 177.008 176.600 -0.222 0.000 1.037 166 K CA 0.248 56.441 56.287 -0.157 0.000 1.014 166 K CB 0.145 32.560 32.500 -0.140 0.000 0.815 166 K HN 0.549 nan 8.250 nan 0.000 0.507 167 E N 2.589 122.666 120.200 -0.205 0.000 2.180 167 E HA 0.133 4.484 4.350 0.002 0.000 0.283 167 E C -0.586 175.879 176.600 -0.225 0.000 1.061 167 E CA -0.423 55.832 56.400 -0.242 0.000 0.861 167 E CB 0.420 30.010 29.700 -0.184 0.000 1.056 167 E HN 0.186 nan 8.360 nan 0.000 0.407 168 I N 1.333 121.726 120.570 -0.296 0.000 2.750 168 I HA 0.497 4.668 4.170 0.002 0.000 0.308 168 I C -0.405 175.578 176.117 -0.224 0.000 1.016 168 I CA -1.328 59.818 61.300 -0.257 0.000 1.098 168 I CB 1.700 39.452 38.000 -0.415 0.000 1.279 168 I HN 0.323 nan 8.210 nan 0.000 0.454 169 N N 2.260 120.882 118.700 -0.130 0.000 2.444 169 N HA 0.161 4.902 4.740 0.002 0.000 0.271 169 N C 0.817 176.251 175.510 -0.128 0.000 1.069 169 N CA 0.074 53.052 53.050 -0.119 0.000 0.965 169 N CB 1.251 39.721 38.487 -0.030 0.000 1.092 169 N HN 0.816 nan 8.380 nan 0.000 0.476 170 T N 0.643 115.072 114.554 -0.208 0.000 3.113 170 T HA 0.177 4.528 4.350 0.002 0.000 0.256 170 T C 1.290 175.898 174.700 -0.153 0.000 1.131 170 T CA 0.449 62.454 62.100 -0.160 0.000 1.074 170 T CB -0.472 68.288 68.868 -0.179 0.000 0.944 170 T HN 0.751 nan 8.240 nan 0.000 0.516 171 G N 0.355 108.981 108.800 -0.290 0.000 2.157 171 G HA2 -0.204 3.757 3.960 0.002 0.000 0.248 171 G HA3 -0.204 3.757 3.960 0.002 0.000 0.248 171 G C 0.129 174.780 174.900 -0.414 0.000 0.979 171 G CA 0.162 45.117 45.100 -0.242 0.000 0.650 171 G HN 0.751 nan 8.290 nan 0.000 0.529 172 T N 0.224 114.393 114.554 -0.640 0.000 2.829 172 T HA 0.733 5.084 4.350 0.002 0.000 0.280 172 T C -0.867 173.402 174.700 -0.718 0.000 0.999 172 T CA -0.190 61.641 62.100 -0.448 0.000 0.983 172 T CB 1.622 70.362 68.868 -0.212 0.000 0.968 172 T HN 0.387 nan 8.240 nan 0.000 0.446 173 Y N 0.033 120.226 120.300 -0.179 0.000 2.670 173 Y HA 0.716 5.267 4.550 0.002 0.000 0.334 173 Y C -0.637 174.958 175.900 -0.508 0.000 1.185 173 Y CA -1.366 56.487 58.100 -0.412 0.000 1.053 173 Y CB 1.130 39.126 38.460 -0.773 0.000 1.298 173 Y HN 0.436 nan 8.280 nan 0.000 0.459 174 V N 2.245 121.863 119.914 -0.494 0.000 2.588 174 V HA 0.767 4.888 4.120 0.002 0.000 0.304 174 V C -1.975 173.684 176.094 -0.725 0.000 1.042 174 V CA -0.800 61.164 62.300 -0.560 0.000 0.877 174 V CB 1.034 32.461 31.823 -0.660 0.000 0.996 174 V HN 0.593 nan 8.190 nan 0.000 0.425 175 F N 3.315 123.177 119.950 -0.147 0.000 2.563 175 F HA 0.475 5.003 4.527 0.002 0.000 0.316 175 F C 0.068 175.924 175.800 0.094 0.000 1.076 175 F CA -1.000 57.001 58.000 0.002 0.000 0.921 175 F CB 1.651 40.668 39.000 0.027 0.000 1.209 175 F HN 0.641 nan 8.300 nan 0.000 0.462 176 D N 1.344 121.974 120.400 0.384 0.000 2.401 176 D HA 0.010 4.651 4.640 0.002 0.000 0.254 176 D C 1.022 177.475 176.300 0.255 0.000 1.192 176 D CA 0.430 54.620 54.000 0.316 0.000 0.885 176 D CB 0.609 41.522 40.800 0.189 0.000 1.147 176 D HN 0.547 nan 8.370 nan 0.000 0.478 177 N N 3.241 122.101 118.700 0.267 0.000 2.061 177 N HA -0.235 4.506 4.740 0.002 0.000 0.193 177 N C 1.096 176.769 175.510 0.272 0.000 1.030 177 N CA 1.694 54.920 53.050 0.293 0.000 0.856 177 N CB 0.134 38.871 38.487 0.417 0.000 1.023 177 N HN 0.580 nan 8.380 nan 0.000 0.424 178 E N -0.533 119.801 120.200 0.224 0.000 2.031 178 E HA -0.157 4.194 4.350 0.002 0.000 0.193 178 E C 2.034 178.746 176.600 0.188 0.000 0.994 178 E CA 0.840 57.358 56.400 0.198 0.000 0.800 178 E CB -0.015 29.766 29.700 0.135 0.000 0.752 178 E HN 0.280 nan 8.360 nan 0.000 0.447 179 R N 0.614 121.217 120.500 0.170 0.000 2.115 179 R HA -0.103 4.238 4.340 0.002 0.000 0.230 179 R C 2.440 178.888 176.300 0.246 0.000 1.111 179 R CA 0.525 56.758 56.100 0.221 0.000 0.976 179 R CB -0.896 29.517 30.300 0.188 0.000 0.870 179 R HN 0.200 nan 8.270 nan 0.000 0.445 180 L N 0.491 121.783 121.223 0.115 0.000 1.971 180 L HA -0.164 4.177 4.340 0.002 0.000 0.215 180 L C 1.941 178.606 176.870 -0.342 0.000 1.072 180 L CA 1.880 56.590 54.840 -0.215 0.000 0.758 180 L CB -0.895 40.862 42.059 -0.504 0.000 0.889 180 L HN -0.020 nan 8.230 nan 0.000 0.433 181 F N -0.090 119.841 119.950 -0.032 0.000 2.365 181 F HA -0.091 4.437 4.527 0.002 0.000 0.300 181 F C 2.508 178.277 175.800 -0.052 0.000 1.090 181 F CA 1.027 58.991 58.000 -0.060 0.000 1.408 181 F CB -0.518 38.453 39.000 -0.049 0.000 1.060 181 F HN 0.197 nan 8.300 nan 0.000 0.534 182 E N 0.193 120.465 120.200 0.120 0.000 2.046 182 E HA -0.099 4.252 4.350 0.002 0.000 0.190 182 E C 2.496 179.089 176.600 -0.011 0.000 0.982 182 E CA 1.089 57.531 56.400 0.069 0.000 0.800 182 E CB -0.645 29.109 29.700 0.091 0.000 0.756 182 E HN 0.305 nan 8.360 nan 0.000 0.449 183 A N 1.115 123.889 122.820 -0.077 0.000 1.933 183 A HA -0.156 4.165 4.320 0.002 0.000 0.218 183 A C 2.210 179.662 177.584 -0.220 0.000 1.175 183 A CA 0.957 52.848 52.037 -0.242 0.000 0.628 183 A CB -0.536 18.096 19.000 -0.613 0.000 0.814 183 A HN 0.170 nan 8.150 nan 0.000 0.444 184 L N -0.058 121.047 121.223 -0.195 0.000 2.127 184 L HA -0.170 4.171 4.340 0.002 0.000 0.211 184 L C 2.148 178.970 176.870 -0.080 0.000 1.089 184 L CA 1.704 56.453 54.840 -0.151 0.000 0.757 184 L CB -0.376 41.607 42.059 -0.127 0.000 0.899 184 L HN 0.249 nan 8.230 nan 0.000 0.434 185 K N -0.510 119.861 120.400 -0.049 0.000 2.280 185 K HA -0.048 4.273 4.320 0.002 0.000 0.202 185 K C 1.185 177.767 176.600 -0.031 0.000 1.047 185 K CA 0.741 57.010 56.287 -0.030 0.000 0.942 185 K CB -0.476 32.017 32.500 -0.012 0.000 0.739 185 K HN 0.453 nan 8.250 nan 0.000 0.457 186 N N 1.197 119.867 118.700 -0.050 0.000 2.268 186 N HA 0.072 4.813 4.740 0.002 0.000 0.204 186 N C 0.623 176.115 175.510 -0.029 0.000 1.124 186 N CA 0.027 53.053 53.050 -0.041 0.000 0.838 186 N CB 0.331 38.781 38.487 -0.062 0.000 0.994 186 N HN 0.358 nan 8.380 nan 0.000 0.489 187 I N -0.931 119.634 120.570 -0.008 0.000 2.566 187 I HA 0.477 4.648 4.170 0.002 0.000 0.303 187 I C -0.402 175.799 176.117 0.140 0.000 0.983 187 I CA -0.954 60.369 61.300 0.038 0.000 1.235 187 I CB 1.464 39.495 38.000 0.051 0.000 1.386 187 I HN -0.142 nan 8.210 nan 0.000 0.494 188 N N 0.807 119.560 118.700 0.090 0.000 2.774 188 N HA 0.348 5.089 4.740 0.002 0.000 0.264 188 N C -0.050 175.322 175.510 -0.231 0.000 1.415 188 N CA -0.425 52.665 53.050 0.067 0.000 0.815 188 N CB 1.169 39.662 38.487 0.010 0.000 1.514 188 N HN 0.640 nan 8.380 nan 0.000 0.523 189 T N -3.342 110.946 114.554 -0.443 0.000 3.324 189 T HA 0.172 4.523 4.350 0.002 0.000 0.250 189 T C -0.299 174.184 174.700 -0.361 0.000 1.059 189 T CA -0.425 61.331 62.100 -0.574 0.000 0.951 189 T CB -1.117 67.346 68.868 -0.675 0.000 1.030 189 T HN 0.416 nan 8.240 nan 0.000 0.576 190 N N 4.282 122.826 118.700 -0.260 0.000 3.050 190 N HA 0.226 4.967 4.740 0.002 0.000 0.289 190 N C -0.496 174.901 175.510 -0.190 0.000 1.209 190 N CA -0.102 52.840 53.050 -0.180 0.000 1.154 190 N CB -0.058 38.362 38.487 -0.111 0.000 1.444 190 N HN 0.826 nan 8.380 nan 0.000 0.529 191 N N -2.077 116.489 118.700 -0.224 0.000 3.020 191 N HA 0.386 5.127 4.740 0.002 0.000 0.248 191 N C 0.372 175.824 175.510 -0.098 0.000 1.480 191 N CA -0.874 52.073 53.050 -0.171 0.000 0.874 191 N CB 0.170 38.450 38.487 -0.345 0.000 1.433 191 N HN -0.104 nan 8.380 nan 0.000 0.530 192 A N -0.813 122.006 122.820 -0.002 0.000 2.076 192 A HA -0.171 4.150 4.320 0.002 0.000 0.220 192 A C 1.311 178.904 177.584 0.015 0.000 1.160 192 A CA 1.445 53.492 52.037 0.018 0.000 0.653 192 A CB -0.677 18.353 19.000 0.050 0.000 0.801 192 A HN 0.676 nan 8.150 nan 0.000 0.455 193 Q N -1.988 117.829 119.800 0.028 0.000 2.247 193 Q HA 0.281 4.622 4.340 0.002 0.000 0.211 193 Q C 0.899 176.853 176.000 -0.077 0.000 0.861 193 Q CA 0.197 56.014 55.803 0.024 0.000 0.949 193 Q CB 0.458 29.293 28.738 0.160 0.000 1.115 193 Q HN 0.785 nan 8.270 nan 0.000 0.507 194 G N 2.071 110.769 108.800 -0.172 0.000 2.323 194 G HA2 -0.293 3.669 3.960 0.002 0.000 0.292 194 G HA3 -0.293 3.669 3.960 0.002 0.000 0.292 194 G C -0.328 174.378 174.900 -0.324 0.000 1.040 194 G CA 0.693 45.649 45.100 -0.240 0.000 0.942 194 G HN 0.329 nan 8.290 nan 0.000 0.506 195 E N -1.676 118.281 120.200 -0.405 0.000 2.359 195 E HA 0.544 4.895 4.350 0.002 0.000 0.266 195 E C -0.908 175.376 176.600 -0.527 0.000 0.920 195 E CA -1.131 55.050 56.400 -0.366 0.000 0.788 195 E CB 1.182 30.873 29.700 -0.016 0.000 1.279 195 E HN 0.192 nan 8.360 nan 0.000 0.438 196 Y N 1.173 121.432 120.300 -0.068 0.000 2.477 196 Y HA 0.177 4.728 4.550 0.002 0.000 0.349 196 Y C -0.547 175.427 175.900 0.123 0.000 0.977 196 Y CA -0.521 57.562 58.100 -0.028 0.000 1.214 196 Y CB 0.039 38.534 38.460 0.057 0.000 1.124 196 Y HN 0.300 nan 8.280 nan 0.000 0.521 197 Y N 3.426 123.782 120.300 0.094 0.000 2.359 197 Y HA 0.072 4.623 4.550 0.002 0.000 0.334 197 Y C 1.172 177.089 175.900 0.028 0.000 1.058 197 Y CA -1.471 56.662 58.100 0.055 0.000 1.244 197 Y CB 0.580 39.053 38.460 0.023 0.000 1.187 197 Y HN 0.618 nan 8.280 nan 0.000 0.510 198 I N 2.395 123.065 120.570 0.167 0.000 2.493 198 I HA -0.191 3.980 4.170 0.002 0.000 0.254 198 I C 2.116 178.207 176.117 -0.043 0.000 1.160 198 I CA 1.732 63.031 61.300 -0.002 0.000 1.445 198 I CB -0.560 37.418 38.000 -0.036 0.000 1.086 198 I HN 0.760 nan 8.210 nan 0.000 0.433 199 T N -2.800 111.791 114.554 0.063 0.000 2.977 199 T HA -0.137 4.214 4.350 0.002 0.000 0.271 199 T C 1.578 176.325 174.700 0.078 0.000 1.105 199 T CA 1.268 63.419 62.100 0.086 0.000 1.116 199 T CB -0.583 68.335 68.868 0.083 0.000 0.878 199 T HN 0.277 nan 8.240 nan 0.000 0.509 200 D N 1.493 121.946 120.400 0.089 0.000 2.312 200 D HA -0.028 4.613 4.640 0.002 0.000 0.211 200 D C 2.323 178.574 176.300 -0.080 0.000 0.964 200 D CA 0.914 54.939 54.000 0.041 0.000 0.877 200 D CB -0.106 40.726 40.800 0.053 0.000 0.924 200 D HN 0.550 nan 8.370 nan 0.000 0.515 201 V N -1.309 118.501 119.914 -0.173 0.000 2.913 201 V HA -0.148 3.973 4.120 0.002 0.000 0.260 201 V C 2.051 177.934 176.094 -0.353 0.000 1.098 201 V CA 0.717 62.768 62.300 -0.415 0.000 1.121 201 V CB -0.459 31.001 31.823 -0.605 0.000 0.714 201 V HN 0.011 nan 8.190 nan 0.000 0.487 202 I N 2.485 123.044 120.570 -0.018 0.000 2.202 202 I HA -0.045 4.126 4.170 0.002 0.000 0.242 202 I C 2.800 178.975 176.117 0.097 0.000 1.091 202 I CA 1.852 63.254 61.300 0.170 0.000 1.368 202 I CB -1.941 36.184 38.000 0.207 0.000 1.058 202 I HN 0.434 nan 8.210 nan 0.000 0.410 203 G N 1.368 110.188 108.800 0.033 0.000 2.432 203 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 203 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 203 G C 1.631 176.523 174.900 -0.014 0.000 1.135 203 G CA 0.275 45.392 45.100 0.028 0.000 0.767 203 G HN 0.196 nan 8.290 nan 0.000 0.550 204 I N 0.472 120.965 120.570 -0.128 0.000 2.226 204 I HA -0.042 4.129 4.170 0.002 0.000 0.245 204 I C 2.436 178.485 176.117 -0.113 0.000 1.100 204 I CA 0.748 61.934 61.300 -0.190 0.000 1.374 204 I CB -1.253 36.524 38.000 -0.373 0.000 1.057 204 I HN 0.064 nan 8.210 nan 0.000 0.413 205 F N 1.113 121.087 119.950 0.040 0.000 2.293 205 F HA -0.143 4.385 4.527 0.002 0.000 0.300 205 F C 2.661 178.494 175.800 0.056 0.000 1.086 205 F CA 0.898 58.931 58.000 0.055 0.000 1.375 205 F CB -0.949 38.103 39.000 0.087 0.000 1.045 205 F HN 0.044 nan 8.300 nan 0.000 0.516 206 R N 1.042 121.673 120.500 0.218 0.000 2.092 206 R HA -0.108 4.233 4.340 0.002 0.000 0.231 206 R C 1.877 178.240 176.300 0.105 0.000 1.119 206 R CA 1.551 57.738 56.100 0.146 0.000 0.970 206 R CB -0.565 29.803 30.300 0.113 0.000 0.864 206 R HN 0.334 nan 8.270 nan 0.000 0.440 207 E N -0.759 119.490 120.200 0.081 0.000 2.072 207 E HA -0.136 4.215 4.350 0.002 0.000 0.191 207 E C 1.523 178.165 176.600 0.070 0.000 0.985 207 E CA 1.774 58.209 56.400 0.058 0.000 0.801 207 E CB -0.145 29.574 29.700 0.032 0.000 0.750 207 E HN 0.584 nan 8.360 nan 0.000 0.452 208 T N -2.560 112.053 114.554 0.098 0.000 3.118 208 T HA 0.146 4.497 4.350 0.002 0.000 0.260 208 T C 1.573 176.333 174.700 0.100 0.000 1.139 208 T CA 0.604 62.766 62.100 0.104 0.000 1.085 208 T CB 0.238 69.193 68.868 0.144 0.000 0.934 208 T HN 0.322 nan 8.240 nan 0.000 0.518 209 G N 1.012 109.875 108.800 0.105 0.000 2.184 209 G HA2 -0.264 3.697 3.960 0.002 0.000 0.264 209 G HA3 -0.264 3.697 3.960 0.002 0.000 0.264 209 G C -0.155 174.794 174.900 0.083 0.000 0.975 209 G CA 0.197 45.347 45.100 0.085 0.000 0.642 209 G HN 0.670 nan 8.290 nan 0.000 0.536 210 E N 0.343 120.609 120.200 0.109 0.000 2.418 210 E HA 0.291 4.642 4.350 0.002 0.000 0.261 210 E C 0.634 177.259 176.600 0.041 0.000 1.070 210 E CA -0.126 56.309 56.400 0.059 0.000 0.931 210 E CB 0.539 30.265 29.700 0.043 0.000 0.954 210 E HN 0.274 nan 8.360 nan 0.000 0.439 211 K N 1.721 122.116 120.400 -0.008 0.000 2.383 211 K HA 0.127 4.448 4.320 0.002 0.000 0.286 211 K C -1.229 175.376 176.600 0.008 0.000 1.051 211 K CA -0.118 56.170 56.287 0.003 0.000 0.974 211 K CB 0.455 32.943 32.500 -0.021 0.000 0.968 211 K HN 0.165 nan 8.250 nan 0.000 0.475 212 V N 3.409 123.365 119.914 0.070 0.000 2.487 212 V HA 0.537 4.658 4.120 0.002 0.000 0.298 212 V C 0.397 176.562 176.094 0.119 0.000 1.028 212 V CA -0.679 61.690 62.300 0.115 0.000 0.860 212 V CB 1.674 33.601 31.823 0.173 0.000 0.991 212 V HN 0.975 nan 8.190 nan 0.000 0.427 213 G N 2.801 111.687 108.800 0.145 0.000 2.714 213 G HA2 0.861 4.822 3.960 0.002 0.000 0.292 213 G HA3 0.861 4.822 3.960 0.002 0.000 0.292 213 G C -1.200 173.777 174.900 0.129 0.000 1.308 213 G CA -0.415 44.790 45.100 0.175 0.000 0.964 213 G HN 1.103 nan 8.290 nan 0.000 0.484 214 A N -0.545 122.309 122.820 0.058 0.000 2.381 214 A HA 0.632 4.953 4.320 0.002 0.000 0.299 214 A C -1.897 175.465 177.584 -0.370 0.000 1.049 214 A CA -0.548 51.430 52.037 -0.099 0.000 0.715 214 A CB 1.404 20.355 19.000 -0.081 0.000 1.222 214 A HN 1.070 nan 8.150 nan 0.000 0.428 215 Y N 2.144 122.076 120.300 -0.613 0.000 2.328 215 Y HA 0.583 5.134 4.550 0.002 0.000 0.337 215 Y C -0.036 175.601 175.900 -0.439 0.000 0.966 215 Y CA -0.242 57.317 58.100 -0.901 0.000 1.136 215 Y CB 1.538 39.419 38.460 -0.965 0.000 1.170 215 Y HN 0.589 nan 8.280 nan 0.000 0.470 216 T N 7.344 121.288 114.554 -1.016 0.000 2.845 216 T HA 0.375 4.726 4.350 0.002 0.000 0.288 216 T C 0.015 174.296 174.700 -0.698 0.000 0.980 216 T CA -0.583 61.138 62.100 -0.632 0.000 1.071 216 T CB 0.584 69.261 68.868 -0.319 0.000 0.941 216 T HN 0.587 nan 8.240 nan 0.000 0.487 217 L N 3.395 124.446 121.223 -0.286 0.000 2.485 217 L HA 0.116 4.457 4.340 0.002 0.000 0.275 217 L C 1.830 178.618 176.870 -0.137 0.000 1.207 217 L CA -0.036 54.721 54.840 -0.138 0.000 0.855 217 L CB 0.509 42.581 42.059 0.022 0.000 1.114 217 L HN 0.700 nan 8.230 nan 0.000 0.485 218 K N 0.880 121.182 120.400 -0.163 0.000 2.155 218 K HA -0.064 4.257 4.320 0.002 0.000 0.203 218 K C 0.104 176.514 176.600 -0.317 0.000 1.052 218 K CA 0.766 56.921 56.287 -0.220 0.000 0.948 218 K CB 0.042 32.467 32.500 -0.126 0.000 0.728 218 K HN 0.489 nan 8.250 nan 0.000 0.448 219 D N -0.249 120.027 120.400 -0.208 0.000 2.453 219 D HA 0.071 4.712 4.640 0.002 0.000 0.238 219 D C 0.282 176.551 176.300 -0.051 0.000 1.088 219 D CA -0.619 53.258 54.000 -0.205 0.000 0.854 219 D CB 0.496 41.218 40.800 -0.130 0.000 1.076 219 D HN -0.195 nan 8.370 nan 0.000 0.533 220 F N 1.398 121.276 119.950 -0.121 0.000 2.408 220 F HA -0.066 4.462 4.527 0.002 0.000 0.300 220 F C 1.803 177.532 175.800 -0.118 0.000 1.090 220 F CA 0.378 58.298 58.000 -0.133 0.000 1.427 220 F CB -0.418 38.501 39.000 -0.135 0.000 1.070 220 F HN 0.381 nan 8.300 nan 0.000 0.549 221 D N 0.197 120.640 120.400 0.072 0.000 2.178 221 D HA -0.146 4.495 4.640 0.002 0.000 0.201 221 D C 1.982 178.283 176.300 0.001 0.000 0.980 221 D CA 0.891 54.901 54.000 0.017 0.000 0.842 221 D CB -0.304 40.485 40.800 -0.019 0.000 0.948 221 D HN 0.382 nan 8.370 nan 0.000 0.472 222 E N 0.199 120.397 120.200 -0.002 0.000 2.333 222 E HA -0.102 4.249 4.350 0.002 0.000 0.198 222 E C 1.783 178.372 176.600 -0.017 0.000 1.007 222 E CA 0.723 57.114 56.400 -0.015 0.000 0.845 222 E CB 0.036 29.726 29.700 -0.016 0.000 0.766 222 E HN 0.239 nan 8.360 nan 0.000 0.507 223 S N 0.486 116.169 115.700 -0.028 0.000 2.561 223 S HA -0.046 4.425 4.470 0.002 0.000 0.225 223 S C 0.870 175.455 174.600 -0.025 0.000 0.977 223 S CA -0.335 57.820 58.200 -0.074 0.000 0.926 223 S CB -0.203 62.884 63.200 -0.188 0.000 0.769 223 S HN 0.121 nan 8.310 nan 0.000 0.533 224 L N 3.039 124.276 121.223 0.023 0.000 2.667 224 L HA 0.378 4.719 4.340 0.002 0.000 0.278 224 L C 0.532 177.488 176.870 0.143 0.000 1.217 224 L CA 0.589 55.496 54.840 0.112 0.000 0.935 224 L CB -0.242 41.857 42.059 0.066 0.000 1.193 224 L HN 0.267 nan 8.230 nan 0.000 0.493 225 G N 5.026 113.971 108.800 0.242 0.000 2.368 225 G HA2 0.530 4.491 3.960 0.002 0.000 0.320 225 G HA3 0.530 4.491 3.960 0.002 0.000 0.320 225 G C -1.111 173.786 174.900 -0.005 0.000 1.158 225 G CA -0.539 44.616 45.100 0.092 0.000 0.912 225 G HN 0.512 nan 8.290 nan 0.000 0.456 226 V N 3.719 123.629 119.914 -0.007 0.000 2.334 226 V HA 0.180 4.301 4.120 0.002 0.000 0.267 226 V C 0.172 176.232 176.094 -0.056 0.000 1.040 226 V CA -0.693 61.592 62.300 -0.024 0.000 0.866 226 V CB 0.992 32.815 31.823 0.000 0.000 1.019 226 V HN 0.754 nan 8.190 nan 0.000 0.468 227 N N 2.902 121.552 118.700 -0.083 0.000 2.294 227 N HA 0.099 4.840 4.740 0.002 0.000 0.186 227 N C 0.118 175.578 175.510 -0.082 0.000 1.107 227 N CA 0.196 53.191 53.050 -0.091 0.000 0.884 227 N CB 0.922 39.337 38.487 -0.120 0.000 1.030 227 N HN 0.870 nan 8.380 nan 0.000 0.482 228 D N -1.745 118.613 120.400 -0.070 0.000 2.744 228 D HA 0.265 4.906 4.640 0.002 0.000 0.304 228 D C 0.621 176.882 176.300 -0.064 0.000 1.179 228 D CA -0.590 53.370 54.000 -0.067 0.000 1.024 228 D CB 0.943 41.722 40.800 -0.035 0.000 1.453 228 D HN -0.300 nan 8.370 nan 0.000 0.529 229 R N -0.318 120.150 120.500 -0.054 0.000 2.236 229 R HA 0.094 4.435 4.340 0.002 0.000 0.208 229 R C 1.653 177.948 176.300 -0.008 0.000 1.036 229 R CA 0.345 56.424 56.100 -0.035 0.000 1.001 229 R CB -0.341 29.947 30.300 -0.020 0.000 0.896 229 R HN 0.271 nan 8.270 nan 0.000 0.464 230 V N 1.353 121.264 119.914 -0.004 0.000 2.307 230 V HA -0.198 3.923 4.120 0.002 0.000 0.245 230 V C 2.540 178.642 176.094 0.013 0.000 1.045 230 V CA 2.028 64.333 62.300 0.008 0.000 1.024 230 V CB -0.633 31.195 31.823 0.010 0.000 0.651 230 V HN 0.327 nan 8.190 nan 0.000 0.449 231 A N -0.315 122.510 122.820 0.007 0.000 1.930 231 A HA -0.161 4.160 4.320 0.002 0.000 0.217 231 A C 2.143 179.736 177.584 0.014 0.000 1.175 231 A CA 1.830 53.876 52.037 0.015 0.000 0.627 231 A CB -0.529 18.472 19.000 0.002 0.000 0.815 231 A HN 0.450 nan 8.150 nan 0.000 0.443 232 L N -0.153 121.073 121.223 0.004 0.000 2.042 232 L HA -0.101 4.240 4.340 0.002 0.000 0.210 232 L C 2.653 179.542 176.870 0.033 0.000 1.076 232 L CA 2.203 57.054 54.840 0.019 0.000 0.749 232 L CB -0.624 41.442 42.059 0.012 0.000 0.893 232 L HN 0.332 nan 8.230 nan 0.000 0.432 233 A N -1.871 120.968 122.820 0.030 0.000 1.972 233 A HA -0.177 4.144 4.320 0.002 0.000 0.219 233 A C 2.251 179.858 177.584 0.038 0.000 1.169 233 A CA 2.123 54.182 52.037 0.038 0.000 0.635 233 A CB -1.083 17.937 19.000 0.033 0.000 0.810 233 A HN 0.513 nan 8.150 nan 0.000 0.446 234 T N 0.158 114.731 114.554 0.031 0.000 2.821 234 T HA 0.033 4.384 4.350 0.002 0.000 0.267 234 T C 2.234 176.948 174.700 0.022 0.000 1.046 234 T CA 1.360 63.477 62.100 0.029 0.000 1.139 234 T CB -0.379 68.508 68.868 0.032 0.000 0.871 234 T HN 0.586 nan 8.240 nan 0.000 0.454 235 A N 1.810 124.642 122.820 0.020 0.000 1.902 235 A HA -0.142 4.179 4.320 0.002 0.000 0.217 235 A C 2.305 179.889 177.584 0.001 0.000 1.181 235 A CA 1.304 53.343 52.037 0.002 0.000 0.623 235 A CB -0.434 18.569 19.000 0.005 0.000 0.818 235 A HN 0.348 nan 8.150 nan 0.000 0.443 236 E N -0.228 119.990 120.200 0.030 0.000 2.085 236 E HA -0.166 4.185 4.350 0.002 0.000 0.194 236 E C 2.347 178.979 176.600 0.054 0.000 0.994 236 E CA 1.366 57.797 56.400 0.052 0.000 0.801 236 E CB -0.428 29.319 29.700 0.078 0.000 0.743 236 E HN 0.594 nan 8.360 nan 0.000 0.453 237 S N 0.244 115.972 115.700 0.046 0.000 2.355 237 S HA -0.106 4.365 4.470 0.002 0.000 0.222 237 S C 2.197 176.802 174.600 0.008 0.000 1.031 237 S CA 1.185 59.408 58.200 0.039 0.000 0.993 237 S CB -0.095 63.127 63.200 0.036 0.000 0.859 237 S HN 0.054 nan 8.310 nan 0.000 0.453 238 V N 1.717 121.628 119.914 -0.006 0.000 2.358 238 V HA -0.128 3.993 4.120 0.002 0.000 0.246 238 V C 2.550 178.621 176.094 -0.038 0.000 1.047 238 V CA 2.106 64.389 62.300 -0.027 0.000 1.035 238 V CB -0.683 31.121 31.823 -0.031 0.000 0.658 238 V HN 0.510 nan 8.190 nan 0.000 0.452 239 M N 0.283 119.858 119.600 -0.041 0.000 2.117 239 M HA -0.124 4.357 4.480 0.002 0.000 0.262 239 M C 2.216 178.512 176.300 -0.008 0.000 1.065 239 M CA 1.820 57.091 55.300 -0.049 0.000 1.114 239 M CB -0.724 31.821 32.600 -0.092 0.000 1.361 239 M HN 0.213 nan 8.290 nan 0.000 0.408 240 R N -0.554 119.955 120.500 0.014 0.000 2.091 240 R HA -0.191 4.150 4.340 0.002 0.000 0.238 240 R C 2.453 178.737 176.300 -0.026 0.000 1.136 240 R CA 1.998 58.111 56.100 0.021 0.000 0.959 240 R CB -0.383 29.940 30.300 0.039 0.000 0.856 240 R HN 0.445 nan 8.270 nan 0.000 0.437 241 R N 0.318 120.794 120.500 -0.040 0.000 2.092 241 R HA -0.137 4.204 4.340 0.002 0.000 0.231 241 R C 2.450 178.718 176.300 -0.053 0.000 1.119 241 R CA 1.652 57.713 56.100 -0.066 0.000 0.970 241 R CB -0.225 30.037 30.300 -0.063 0.000 0.864 241 R HN 0.202 nan 8.270 nan 0.000 0.440 242 R N 0.520 120.992 120.500 -0.046 0.000 2.066 242 R HA -0.097 4.244 4.340 0.002 0.000 0.232 242 R C 2.193 178.482 176.300 -0.017 0.000 1.131 242 R CA 1.757 57.835 56.100 -0.037 0.000 0.955 242 R CB -0.308 29.965 30.300 -0.045 0.000 0.851 242 R HN 0.268 nan 8.270 nan 0.000 0.432 243 I N 1.527 122.088 120.570 -0.014 0.000 2.179 243 I HA -0.291 3.880 4.170 0.002 0.000 0.242 243 I C 1.669 177.769 176.117 -0.028 0.000 1.088 243 I CA 1.274 62.565 61.300 -0.015 0.000 1.357 243 I CB -0.415 37.634 38.000 0.082 0.000 1.051 243 I HN 0.255 nan 8.210 nan 0.000 0.409 244 N N -0.161 118.513 118.700 -0.043 0.000 2.244 244 N HA -0.215 4.526 4.740 0.002 0.000 0.183 244 N C 1.768 177.078 175.510 -0.333 0.000 1.016 244 N CA 1.177 54.067 53.050 -0.267 0.000 0.866 244 N CB -0.630 37.508 38.487 -0.582 0.000 0.980 244 N HN 0.461 nan 8.380 nan 0.000 0.430 245 H N 1.343 120.258 119.070 -0.258 0.000 2.321 245 H HA 0.006 4.563 4.556 0.002 0.000 0.300 245 H C 2.055 177.297 175.328 -0.144 0.000 1.087 245 H CA 1.824 57.754 56.048 -0.197 0.000 1.319 245 H CB 0.139 29.815 29.762 -0.143 0.000 1.379 245 H HN 0.050 nan 8.280 nan 0.000 0.501 246 K N -0.589 119.758 120.400 -0.089 0.000 2.063 246 K HA -0.224 4.097 4.320 0.002 0.000 0.208 246 K C 1.893 178.383 176.600 -0.182 0.000 1.048 246 K CA 1.734 57.928 56.287 -0.155 0.000 0.928 246 K CB -0.168 32.207 32.500 -0.208 0.000 0.713 246 K HN 0.522 nan 8.250 nan 0.000 0.442 247 H N 0.148 119.220 119.070 0.003 0.000 2.389 247 H HA -0.054 4.503 4.556 0.002 0.000 0.299 247 H C 2.181 177.563 175.328 0.089 0.000 1.081 247 H CA 1.521 57.632 56.048 0.104 0.000 1.345 247 H CB -0.134 29.814 29.762 0.310 0.000 1.393 247 H HN 0.279 nan 8.280 nan 0.000 0.520 248 M N -0.133 119.514 119.600 0.078 0.000 2.175 248 M HA -0.129 4.352 4.480 0.002 0.000 0.264 248 M C 2.483 178.740 176.300 -0.072 0.000 1.063 248 M CA 0.909 56.216 55.300 0.013 0.000 1.119 248 M CB -0.074 32.433 32.600 -0.155 0.000 1.377 248 M HN -0.007 nan 8.290 nan 0.000 0.415 249 V N 0.846 120.648 119.914 -0.186 0.000 2.490 249 V HA -0.236 3.885 4.120 0.002 0.000 0.250 249 V C 1.454 177.516 176.094 -0.052 0.000 1.061 249 V CA 1.494 63.702 62.300 -0.154 0.000 1.064 249 V CB -0.792 30.918 31.823 -0.189 0.000 0.670 249 V HN 0.476 nan 8.190 nan 0.000 0.461 250 N N 0.266 118.960 118.700 -0.011 0.000 2.449 250 N HA 0.123 4.864 4.740 0.002 0.000 0.191 250 N C 1.344 176.880 175.510 0.043 0.000 1.161 250 N CA 0.969 54.035 53.050 0.027 0.000 0.863 250 N CB 0.592 39.116 38.487 0.061 0.000 0.980 250 N HN 0.582 nan 8.380 nan 0.000 0.458 251 G N -0.847 107.976 108.800 0.039 0.000 2.134 251 G HA2 -0.229 3.732 3.960 0.002 0.000 0.209 251 G HA3 -0.229 3.732 3.960 0.002 0.000 0.209 251 G C -0.353 174.580 174.900 0.055 0.000 0.993 251 G CA -0.106 45.017 45.100 0.038 0.000 0.669 251 G HN 0.158 nan 8.290 nan 0.000 0.519 252 V N 1.110 121.089 119.914 0.109 0.000 2.427 252 V HA 0.670 4.791 4.120 0.002 0.000 0.286 252 V C 0.674 176.872 176.094 0.173 0.000 1.034 252 V CA -0.363 61.996 62.300 0.099 0.000 0.893 252 V CB 1.749 33.656 31.823 0.141 0.000 0.982 252 V HN 0.318 nan 8.190 nan 0.000 0.452 253 S N 4.473 120.207 115.700 0.056 0.000 2.525 253 S HA 0.697 5.168 4.470 0.002 0.000 0.278 253 S C -0.783 173.862 174.600 0.076 0.000 1.234 253 S CA -0.187 58.077 58.200 0.105 0.000 1.058 253 S CB 0.425 63.641 63.200 0.026 0.000 0.983 253 S HN 0.450 nan 8.310 nan 0.000 0.495 254 F N 1.692 121.623 119.950 -0.032 0.000 2.477 254 F HA 0.346 4.874 4.527 0.002 0.000 0.335 254 F C 0.986 176.766 175.800 -0.033 0.000 1.130 254 F CA -0.864 57.113 58.000 -0.039 0.000 0.948 254 F CB 1.278 40.254 39.000 -0.041 0.000 1.154 254 F HN 0.335 nan 8.300 nan 0.000 0.439 255 V N 1.814 121.794 119.914 0.110 0.000 2.515 255 V HA -0.179 3.942 4.120 0.002 0.000 0.250 255 V C 0.491 176.635 176.094 0.082 0.000 1.058 255 V CA 1.583 63.924 62.300 0.067 0.000 1.064 255 V CB -0.524 31.314 31.823 0.025 0.000 0.675 255 V HN 0.732 nan 8.190 nan 0.000 0.461 256 N N -0.675 118.094 118.700 0.115 0.000 2.732 256 N HA 0.181 4.922 4.740 0.002 0.000 0.247 256 N C -2.132 173.426 175.510 0.079 0.000 1.305 256 N CA -1.316 51.778 53.050 0.073 0.000 0.762 256 N CB 1.543 40.053 38.487 0.038 0.000 1.361 256 N HN 0.001 nan 8.380 nan 0.000 0.545 257 P HA -0.059 nan 4.420 nan 0.000 0.228 257 P C 0.438 177.655 177.300 -0.138 0.000 1.151 257 P CA 0.905 63.926 63.100 -0.130 0.000 0.770 257 P CB 0.620 32.067 31.700 -0.421 0.000 0.786 258 E N -0.403 119.746 120.200 -0.084 0.000 2.481 258 E HA 0.118 4.469 4.350 0.002 0.000 0.195 258 E C 1.165 177.708 176.600 -0.094 0.000 1.047 258 E CA 0.323 56.680 56.400 -0.072 0.000 0.867 258 E CB 0.134 29.817 29.700 -0.028 0.000 0.858 258 E HN 0.229 nan 8.360 nan 0.000 0.513 259 A N 0.687 123.417 122.820 -0.150 0.000 2.610 259 A HA 0.279 4.600 4.320 0.002 0.000 0.290 259 A C -0.068 177.163 177.584 -0.589 0.000 1.001 259 A CA -0.321 51.577 52.037 -0.232 0.000 1.004 259 A CB 0.383 19.389 19.000 0.011 0.000 1.220 259 A HN -0.081 nan 8.150 nan 0.000 0.507 260 T N 0.320 114.444 114.554 -0.717 0.000 2.848 260 T HA 0.523 4.874 4.350 0.002 0.000 0.285 260 T C -1.342 172.917 174.700 -0.735 0.000 0.995 260 T CA -0.071 61.701 62.100 -0.546 0.000 0.970 260 T CB 0.704 69.593 68.868 0.034 0.000 0.976 260 T HN 0.209 nan 8.240 nan 0.000 0.441 261 Y N 2.878 123.213 120.300 0.058 0.000 2.721 261 Y HA 0.569 5.120 4.550 0.002 0.000 0.328 261 Y C 0.049 175.956 175.900 0.013 0.000 1.003 261 Y CA -1.095 57.022 58.100 0.027 0.000 1.275 261 Y CB 0.074 38.520 38.460 -0.023 0.000 1.097 261 Y HN 0.457 nan 8.280 nan 0.000 0.514 262 I N 3.202 123.848 120.570 0.128 0.000 2.389 262 I HA 0.255 4.426 4.170 0.002 0.000 0.288 262 I C -0.421 175.780 176.117 0.140 0.000 0.999 262 I CA -0.887 60.483 61.300 0.117 0.000 1.129 262 I CB 1.197 39.287 38.000 0.151 0.000 1.288 262 I HN 0.414 nan 8.210 nan 0.000 0.444 263 D N 3.845 124.311 120.400 0.110 0.000 2.378 263 D HA -0.003 4.638 4.640 0.002 0.000 0.238 263 D C 1.117 177.503 176.300 0.143 0.000 1.180 263 D CA -0.006 54.064 54.000 0.117 0.000 0.895 263 D CB 1.059 41.908 40.800 0.082 0.000 1.192 263 D HN 0.428 nan 8.370 nan 0.000 0.438 264 I N 1.042 121.700 120.570 0.146 0.000 2.248 264 I HA -0.263 3.908 4.170 0.002 0.000 0.248 264 I C 0.911 177.100 176.117 0.120 0.000 1.107 264 I CA 1.766 63.156 61.300 0.150 0.000 1.373 264 I CB 0.060 38.169 38.000 0.182 0.000 1.055 264 I HN 0.243 nan 8.210 nan 0.000 0.418 265 D N -0.257 120.201 120.400 0.098 0.000 2.402 265 D HA 0.192 4.833 4.640 0.002 0.000 0.216 265 D C 0.196 176.554 176.300 0.096 0.000 1.128 265 D CA 0.040 54.091 54.000 0.085 0.000 0.833 265 D CB 0.188 41.021 40.800 0.055 0.000 0.971 265 D HN 0.063 nan 8.370 nan 0.000 0.503 266 V N 1.547 121.534 119.914 0.121 0.000 2.655 266 V HA 0.005 4.126 4.120 0.002 0.000 0.300 266 V C 0.722 176.903 176.094 0.144 0.000 1.044 266 V CA 0.117 62.477 62.300 0.100 0.000 1.095 266 V CB 1.025 32.890 31.823 0.070 0.000 0.952 266 V HN -0.007 nan 8.190 nan 0.000 0.485 267 E N 5.063 125.315 120.200 0.088 0.000 2.191 267 E HA 0.637 4.988 4.350 0.002 0.000 0.278 267 E C -0.979 175.643 176.600 0.036 0.000 0.972 267 E CA -0.444 56.018 56.400 0.103 0.000 0.804 267 E CB 2.010 31.749 29.700 0.066 0.000 1.110 267 E HN 0.515 nan 8.360 nan 0.000 0.394 268 I N 2.180 122.780 120.570 0.051 0.000 2.512 268 I HA 0.361 4.532 4.170 0.002 0.000 0.287 268 I C -0.158 175.973 176.117 0.024 0.000 1.069 268 I CA -0.862 60.410 61.300 -0.046 0.000 1.056 268 I CB 1.840 39.684 38.000 -0.259 0.000 1.229 268 I HN 0.521 nan 8.210 nan 0.000 0.429 269 A N 7.484 130.303 122.820 -0.001 0.000 2.366 269 A HA 0.640 4.961 4.320 0.002 0.000 0.249 269 A C -2.478 175.112 177.584 0.010 0.000 1.084 269 A CA -1.098 50.946 52.037 0.012 0.000 0.794 269 A CB -0.305 18.694 19.000 -0.001 0.000 1.034 269 A HN 0.401 nan 8.150 nan 0.000 0.491 270 P HA 0.160 nan 4.420 nan 0.000 0.269 270 P C -0.053 177.245 177.300 -0.003 0.000 1.215 270 P CA 0.272 63.381 63.100 0.015 0.000 0.780 270 P CB 0.345 32.054 31.700 0.016 0.000 0.898 271 E N -2.722 117.475 120.200 -0.005 0.000 4.028 271 E HA -0.148 4.203 4.350 0.002 0.000 0.343 271 E C -0.213 176.364 176.600 -0.038 0.000 0.700 271 E CA 0.371 56.761 56.400 -0.017 0.000 1.288 271 E CB -1.931 27.760 29.700 -0.014 0.000 1.677 271 E HN 0.202 nan 8.360 nan 0.000 0.424 272 V N 1.669 121.550 119.914 -0.055 0.000 2.715 272 V HA -0.007 4.114 4.120 0.002 0.000 0.299 272 V C 0.845 176.865 176.094 -0.124 0.000 1.054 272 V CA 0.803 63.047 62.300 -0.095 0.000 1.077 272 V CB 1.264 33.013 31.823 -0.124 0.000 0.972 272 V HN 0.082 nan 8.190 nan 0.000 0.484 273 Q N 4.562 124.280 119.800 -0.136 0.000 2.331 273 Q HA 0.581 4.923 4.340 0.002 0.000 0.267 273 Q C -1.154 174.720 176.000 -0.211 0.000 1.006 273 Q CA -0.396 55.318 55.803 -0.148 0.000 0.818 273 Q CB 2.519 31.201 28.738 -0.093 0.000 1.276 273 Q HN 0.607 nan 8.270 nan 0.000 0.450 274 I N 1.945 122.328 120.570 -0.312 0.000 2.410 274 I HA 0.285 4.456 4.170 0.002 0.000 0.286 274 I C 0.333 176.309 176.117 -0.234 0.000 1.009 274 I CA -0.578 60.507 61.300 -0.358 0.000 1.111 274 I CB 1.611 39.191 38.000 -0.700 0.000 1.262 274 I HN 0.463 nan 8.210 nan 0.000 0.443 275 E N 3.364 123.481 120.200 -0.138 0.000 2.405 275 E HA 0.479 4.830 4.350 0.002 0.000 0.253 275 E C 0.191 176.762 176.600 -0.049 0.000 1.257 275 E CA -0.573 55.785 56.400 -0.069 0.000 0.960 275 E CB 0.816 30.488 29.700 -0.046 0.000 1.077 275 E HN 0.706 nan 8.360 nan 0.000 0.512 276 A N 1.298 124.115 122.820 -0.005 0.000 2.346 276 A HA 0.118 4.439 4.320 0.002 0.000 0.252 276 A C 0.438 178.039 177.584 0.029 0.000 1.089 276 A CA 0.238 52.284 52.037 0.015 0.000 0.797 276 A CB -0.057 18.963 19.000 0.034 0.000 1.047 276 A HN 0.826 nan 8.150 nan 0.000 0.494 277 N N -1.731 117.002 118.700 0.056 0.000 2.754 277 N HA -0.140 4.601 4.740 0.002 0.000 0.248 277 N C -0.740 174.853 175.510 0.138 0.000 1.093 277 N CA 0.987 54.137 53.050 0.167 0.000 0.699 277 N CB -1.314 37.268 38.487 0.159 0.000 1.016 277 N HN 0.517 nan 8.380 nan 0.000 0.552 278 V N 1.183 121.136 119.914 0.066 0.000 2.532 278 V HA 0.536 4.657 4.120 0.002 0.000 0.295 278 V C 0.769 176.895 176.094 0.054 0.000 1.041 278 V CA -0.563 61.753 62.300 0.027 0.000 0.926 278 V CB 1.719 33.505 31.823 -0.063 0.000 0.992 278 V HN 0.155 nan 8.190 nan 0.000 0.457 279 I N 5.616 126.176 120.570 -0.017 0.000 2.418 279 I HA 0.479 4.650 4.170 0.002 0.000 0.287 279 I C -0.922 175.084 176.117 -0.184 0.000 1.008 279 I CA -0.364 60.853 61.300 -0.138 0.000 1.104 279 I CB 1.570 39.254 38.000 -0.527 0.000 1.264 279 I HN 0.305 nan 8.210 nan 0.000 0.438 280 L N 6.962 128.121 121.223 -0.106 0.000 2.376 280 L HA 0.560 4.901 4.340 0.002 0.000 0.275 280 L C -0.637 176.208 176.870 -0.042 0.000 0.987 280 L CA -0.654 54.145 54.840 -0.069 0.000 0.828 280 L CB 1.845 43.871 42.059 -0.055 0.000 1.249 280 L HN 0.525 nan 8.230 nan 0.000 0.409 281 K N 1.344 121.728 120.400 -0.027 0.000 2.385 281 K HA 0.808 5.129 4.320 0.002 0.000 0.248 281 K C 0.315 176.936 176.600 0.035 0.000 0.955 281 K CA -0.233 56.059 56.287 0.008 0.000 0.816 281 K CB 2.395 34.901 32.500 0.009 0.000 1.250 281 K HN 0.692 nan 8.250 nan 0.000 0.434 282 G N 1.117 109.942 108.800 0.042 0.000 2.566 282 G HA2 -0.268 3.693 3.960 0.002 0.000 0.280 282 G HA3 -0.268 3.693 3.960 0.002 0.000 0.280 282 G C -0.684 174.238 174.900 0.037 0.000 1.225 282 G CA -0.355 44.769 45.100 0.040 0.000 0.966 282 G HN 0.486 nan 8.290 nan 0.000 0.560 283 Q N 1.706 121.526 119.800 0.032 0.000 3.181 283 Q HA 0.372 4.713 4.340 0.002 0.000 0.293 283 Q C 0.286 176.301 176.000 0.026 0.000 1.406 283 Q CA 0.433 56.254 55.803 0.029 0.000 1.026 283 Q CB -0.301 28.450 28.738 0.023 0.000 1.630 283 Q HN 0.496 nan 8.270 nan 0.000 0.553 284 T N 1.162 115.732 114.554 0.026 0.000 2.867 284 T HA 0.505 4.856 4.350 0.002 0.000 0.282 284 T C -0.157 174.550 174.700 0.011 0.000 1.000 284 T CA -0.525 61.585 62.100 0.016 0.000 1.042 284 T CB 1.674 70.549 68.868 0.011 0.000 0.973 284 T HN 0.229 nan 8.240 nan 0.000 0.465 285 K N 2.769 123.171 120.400 0.002 0.000 2.443 285 K HA 0.569 4.890 4.320 0.002 0.000 0.252 285 K C -1.531 175.058 176.600 -0.017 0.000 0.933 285 K CA -0.752 55.534 56.287 -0.001 0.000 0.792 285 K CB 0.969 33.473 32.500 0.007 0.000 1.185 285 K HN 0.340 nan 8.250 nan 0.000 0.425 286 I N 3.288 123.839 120.570 -0.032 0.000 2.436 286 I HA 0.326 4.497 4.170 0.002 0.000 0.289 286 I C 0.790 176.884 176.117 -0.037 0.000 1.010 286 I CA -0.565 60.707 61.300 -0.047 0.000 1.098 286 I CB 1.005 38.955 38.000 -0.084 0.000 1.266 286 I HN 0.811 nan 8.210 nan 0.000 0.434 287 G N 3.895 112.676 108.800 -0.030 0.000 2.599 287 G HA2 0.499 4.460 3.960 0.002 0.000 0.264 287 G HA3 0.499 4.460 3.960 0.002 0.000 0.264 287 G C 0.110 174.994 174.900 -0.028 0.000 1.200 287 G CA -0.404 44.683 45.100 -0.023 0.000 0.896 287 G HN 0.807 nan 8.290 nan 0.000 0.536 288 A N -0.230 122.578 122.820 -0.019 0.000 2.561 288 A HA 0.365 4.686 4.320 0.002 0.000 0.234 288 A C 1.017 178.585 177.584 -0.026 0.000 1.055 288 A CA 1.109 53.133 52.037 -0.020 0.000 0.756 288 A CB -0.321 18.672 19.000 -0.011 0.000 0.986 288 A HN 1.097 nan 8.150 nan 0.000 0.505 289 E N -0.678 119.504 120.200 -0.031 0.000 3.680 289 E HA -0.188 4.163 4.350 0.002 0.000 0.309 289 E C 0.122 176.696 176.600 -0.042 0.000 0.793 289 E CA 1.211 57.591 56.400 -0.034 0.000 1.083 289 E CB -2.172 27.513 29.700 -0.025 0.000 1.548 289 E HN 0.751 nan 8.360 nan 0.000 0.456 290 T N 0.970 115.494 114.554 -0.049 0.000 2.930 290 T HA 0.298 4.649 4.350 0.002 0.000 0.306 290 T C 0.187 174.843 174.700 -0.073 0.000 1.045 290 T CA -0.103 61.963 62.100 -0.056 0.000 1.134 290 T CB 1.379 70.214 68.868 -0.055 0.000 0.961 290 T HN -0.020 nan 8.240 nan 0.000 0.545 291 V N 5.131 125.004 119.914 -0.068 0.000 2.435 291 V HA 0.449 4.570 4.120 0.002 0.000 0.290 291 V C -0.178 175.866 176.094 -0.084 0.000 1.030 291 V CA -0.694 61.559 62.300 -0.079 0.000 0.881 291 V CB 1.347 33.133 31.823 -0.063 0.000 0.983 291 V HN 0.653 nan 8.190 nan 0.000 0.445 292 L N 5.241 126.401 121.223 -0.106 0.000 2.343 292 L HA 0.546 4.887 4.340 0.002 0.000 0.278 292 L C 0.429 177.243 176.870 -0.093 0.000 0.996 292 L CA -0.342 54.438 54.840 -0.100 0.000 0.831 292 L CB 2.018 44.000 42.059 -0.128 0.000 1.232 292 L HN 0.780 nan 8.230 nan 0.000 0.413 293 T N -1.038 113.471 114.554 -0.075 0.000 2.927 293 T HA 0.215 4.566 4.350 0.002 0.000 0.281 293 T C 0.373 175.044 174.700 -0.048 0.000 0.998 293 T CA -0.780 61.281 62.100 -0.066 0.000 1.019 293 T CB 1.395 70.221 68.868 -0.071 0.000 1.061 293 T HN 0.481 nan 8.240 nan 0.000 0.518 294 N N 0.405 119.086 118.700 -0.032 0.000 2.217 294 N HA 0.063 4.804 4.740 0.002 0.000 0.268 294 N C 1.479 176.996 175.510 0.012 0.000 1.290 294 N CA 2.045 55.094 53.050 -0.000 0.000 0.831 294 N CB -0.072 38.422 38.487 0.012 0.000 1.057 294 N HN 1.231 nan 8.380 nan 0.000 0.481 295 G N 1.945 110.775 108.800 0.051 0.000 2.232 295 G HA2 -0.249 3.712 3.960 0.002 0.000 0.226 295 G HA3 -0.249 3.712 3.960 0.002 0.000 0.226 295 G C 0.329 175.286 174.900 0.095 0.000 0.996 295 G CA 0.348 45.497 45.100 0.082 0.000 0.626 295 G HN 0.703 nan 8.290 nan 0.000 0.509 296 T N 0.791 115.375 114.554 0.051 0.000 2.934 296 T HA 0.383 4.734 4.350 0.002 0.000 0.306 296 T C -0.692 174.086 174.700 0.131 0.000 1.042 296 T CA 0.885 63.022 62.100 0.062 0.000 1.145 296 T CB 0.962 69.832 68.868 0.003 0.000 0.982 296 T HN 0.480 nan 8.240 nan 0.000 0.544 297 Y N 3.218 123.525 120.300 0.012 0.000 2.322 297 Y HA 0.501 5.052 4.550 0.001 0.000 0.324 297 Y C -1.182 174.733 175.900 0.025 0.000 1.027 297 Y CA -1.016 57.099 58.100 0.026 0.000 1.179 297 Y CB 1.020 39.493 38.460 0.021 0.000 1.136 297 Y HN 0.388 nan 8.280 nan 0.000 0.449 298 V N 6.534 126.556 119.914 0.179 0.000 2.540 298 V HA 0.655 4.776 4.120 0.002 0.000 0.302 298 V C -0.962 175.212 176.094 0.134 0.000 1.035 298 V CA -0.917 61.469 62.300 0.143 0.000 0.873 298 V CB 1.804 33.657 31.823 0.050 0.000 0.992 298 V HN 0.485 nan 8.190 nan 0.000 0.428 299 V N 3.154 123.162 119.914 0.157 0.000 2.531 299 V HA 0.461 4.582 4.120 0.002 0.000 0.301 299 V C -0.254 175.887 176.094 0.079 0.000 1.034 299 V CA -0.709 61.669 62.300 0.130 0.000 0.865 299 V CB 1.629 33.563 31.823 0.186 0.000 0.995 299 V HN 0.969 nan 8.190 nan 0.000 0.424 300 D N 2.707 123.140 120.400 0.055 0.000 2.704 300 D HA -0.151 4.490 4.640 0.002 0.000 0.232 300 D C 0.254 176.572 176.300 0.029 0.000 1.183 300 D CA 1.206 55.229 54.000 0.038 0.000 0.647 300 D CB -0.487 40.334 40.800 0.035 0.000 1.013 300 D HN 0.589 nan 8.370 nan 0.000 0.415 301 S N -0.869 114.846 115.700 0.026 0.000 2.599 301 S HA 0.665 5.136 4.470 0.002 0.000 0.287 301 S C -0.013 174.592 174.600 0.009 0.000 1.105 301 S CA -0.714 57.496 58.200 0.016 0.000 0.899 301 S CB 2.612 65.824 63.200 0.020 0.000 1.100 301 S HN 0.048 nan 8.310 nan 0.000 0.482 302 T N 2.041 116.596 114.554 0.003 0.000 2.779 302 T HA 0.600 4.951 4.350 0.002 0.000 0.280 302 T C -0.583 174.113 174.700 -0.007 0.000 0.987 302 T CA -0.283 61.816 62.100 -0.001 0.000 0.966 302 T CB 0.240 69.108 68.868 -0.000 0.000 0.933 302 T HN 0.388 nan 8.240 nan 0.000 0.442 303 I N 2.268 122.831 120.570 -0.012 0.000 2.474 303 I HA 0.511 4.682 4.170 0.002 0.000 0.294 303 I C 1.134 177.240 176.117 -0.018 0.000 1.005 303 I CA -0.888 60.402 61.300 -0.017 0.000 1.113 303 I CB 1.905 39.891 38.000 -0.024 0.000 1.289 303 I HN 0.705 nan 8.210 nan 0.000 0.436 304 G N 3.574 112.364 108.800 -0.016 0.000 2.489 304 G HA2 0.559 4.520 3.960 0.002 0.000 0.271 304 G HA3 0.559 4.520 3.960 0.002 0.000 0.271 304 G C -0.288 174.601 174.900 -0.019 0.000 1.427 304 G CA -0.330 44.761 45.100 -0.015 0.000 1.057 304 G HN 0.732 nan 8.290 nan 0.000 0.532 305 A N -2.240 120.570 122.820 -0.016 0.000 2.304 305 A HA 0.600 4.921 4.320 0.002 0.000 0.301 305 A C 1.254 178.827 177.584 -0.018 0.000 1.132 305 A CA 0.683 52.709 52.037 -0.018 0.000 0.819 305 A CB 0.311 19.303 19.000 -0.013 0.000 1.094 305 A HN 2.473 nan 8.150 nan 0.000 0.492 306 G N -0.153 108.633 108.800 -0.022 0.000 2.179 306 G HA2 0.150 4.111 3.960 0.002 0.000 0.257 306 G HA3 0.150 4.111 3.960 0.002 0.000 0.257 306 G C 0.521 175.407 174.900 -0.022 0.000 1.010 306 G CA 0.708 45.795 45.100 -0.022 0.000 0.736 306 G HN 2.014 nan 8.290 nan 0.000 0.513 307 A N -1.137 121.668 122.820 -0.025 0.000 2.271 307 A HA 0.844 5.165 4.320 0.002 0.000 0.288 307 A C 0.079 177.644 177.584 -0.031 0.000 1.094 307 A CA -0.020 52.003 52.037 -0.024 0.000 0.828 307 A CB 1.702 20.687 19.000 -0.025 0.000 1.091 307 A HN 1.185 nan 8.150 nan 0.000 0.493 308 V N 2.718 122.615 119.914 -0.028 0.000 2.447 308 V HA 0.280 4.401 4.120 0.002 0.000 0.292 308 V C -0.976 175.095 176.094 -0.039 0.000 1.021 308 V CA -0.342 61.936 62.300 -0.036 0.000 0.850 308 V CB 1.248 33.052 31.823 -0.032 0.000 1.005 308 V HN 0.652 nan 8.190 nan 0.000 0.426 309 I N 3.879 124.419 120.570 -0.050 0.000 2.330 309 I HA 0.374 4.545 4.170 0.002 0.000 0.286 309 I C 0.409 176.486 176.117 -0.067 0.000 1.025 309 I CA 0.008 61.276 61.300 -0.052 0.000 1.197 309 I CB 1.316 39.290 38.000 -0.043 0.000 1.358 309 I HN 0.478 nan 8.210 nan 0.000 0.467 310 T N 5.629 120.130 114.554 -0.087 0.000 2.770 310 T HA 0.161 4.512 4.350 0.002 0.000 0.297 310 T C 0.679 175.279 174.700 -0.167 0.000 0.997 310 T CA -0.432 61.595 62.100 -0.121 0.000 0.949 310 T CB 0.207 68.994 68.868 -0.135 0.000 0.941 310 T HN 0.557 nan 8.240 nan 0.000 0.457 311 N N 2.901 121.512 118.700 -0.148 0.000 2.691 311 N HA -0.201 4.540 4.740 0.002 0.000 0.277 311 N C -0.914 174.524 175.510 -0.120 0.000 1.029 311 N CA 0.634 53.593 53.050 -0.152 0.000 0.798 311 N CB -0.767 37.535 38.487 -0.307 0.000 0.922 311 N HN 0.595 nan 8.380 nan 0.000 0.562 312 S N 0.746 116.423 115.700 -0.039 0.000 2.627 312 S HA 0.580 5.051 4.470 0.002 0.000 0.283 312 S C -0.262 174.371 174.600 0.054 0.000 1.127 312 S CA -0.795 57.405 58.200 -0.001 0.000 0.863 312 S CB 2.061 65.246 63.200 -0.025 0.000 1.121 312 S HN 0.413 nan 8.310 nan 0.000 0.479 313 M N 2.903 122.544 119.600 0.069 0.000 2.227 313 M HA 0.614 5.095 4.480 0.002 0.000 0.335 313 M C -1.958 174.448 176.300 0.176 0.000 1.053 313 M CA -0.410 54.949 55.300 0.098 0.000 0.973 313 M CB 0.319 32.868 32.600 -0.085 0.000 1.623 313 M HN 0.591 nan 8.290 nan 0.000 0.434 314 I N 4.370 125.031 120.570 0.153 0.000 2.466 314 I HA 0.383 4.554 4.170 0.002 0.000 0.289 314 I C -1.057 175.125 176.117 0.109 0.000 1.026 314 I CA -0.592 60.772 61.300 0.108 0.000 1.078 314 I CB 2.204 40.239 38.000 0.059 0.000 1.249 314 I HN 0.693 nan 8.210 nan 0.000 0.429 315 E N 5.163 125.407 120.200 0.073 0.000 2.248 315 E HA 0.335 4.686 4.350 0.002 0.000 0.267 315 E C -0.925 175.687 176.600 0.021 0.000 0.877 315 E CA -0.814 55.623 56.400 0.061 0.000 0.759 315 E CB 1.588 31.326 29.700 0.064 0.000 1.182 315 E HN 0.453 nan 8.360 nan 0.000 0.418 316 E N 0.811 121.026 120.200 0.025 0.000 2.165 316 E HA -0.222 4.129 4.350 0.002 0.000 0.203 316 E C -0.788 175.809 176.600 -0.005 0.000 1.335 316 E CA 0.480 56.886 56.400 0.009 0.000 0.708 316 E CB -1.093 28.608 29.700 0.003 0.000 1.105 316 E HN 0.288 nan 8.360 nan 0.000 0.346 317 S N -0.358 115.340 115.700 -0.003 0.000 2.661 317 S HA 0.596 5.067 4.470 0.002 0.000 0.285 317 S C -0.488 174.106 174.600 -0.010 0.000 1.138 317 S CA -0.862 57.329 58.200 -0.014 0.000 0.855 317 S CB 2.323 65.508 63.200 -0.024 0.000 1.136 317 S HN 0.106 nan 8.310 nan 0.000 0.484 318 S N 1.088 116.779 115.700 -0.016 0.000 2.473 318 S HA 0.681 5.152 4.470 0.002 0.000 0.307 318 S C -1.056 173.534 174.600 -0.017 0.000 1.094 318 S CA -0.613 57.579 58.200 -0.013 0.000 1.070 318 S CB 1.393 64.586 63.200 -0.011 0.000 1.019 318 S HN 0.445 nan 8.310 nan 0.000 0.480 319 V N 2.654 122.559 119.914 -0.015 0.000 2.483 319 V HA 0.672 4.793 4.120 0.002 0.000 0.297 319 V C 0.443 176.529 176.094 -0.014 0.000 1.027 319 V CA -0.737 61.553 62.300 -0.017 0.000 0.855 319 V CB 1.286 33.097 31.823 -0.019 0.000 0.995 319 V HN 1.031 nan 8.190 nan 0.000 0.424 320 A N 3.695 126.508 122.820 -0.012 0.000 2.267 320 A HA 0.483 4.804 4.320 0.002 0.000 0.271 320 A C 0.080 177.659 177.584 -0.008 0.000 1.131 320 A CA -0.426 51.606 52.037 -0.008 0.000 0.818 320 A CB 0.101 19.098 19.000 -0.005 0.000 1.118 320 A HN 0.770 nan 8.150 nan 0.000 0.501 321 D N -0.554 119.842 120.400 -0.006 0.000 2.423 321 D HA 0.384 5.025 4.640 0.002 0.000 0.238 321 D C 1.268 177.565 176.300 -0.005 0.000 1.142 321 D CA 1.740 55.736 54.000 -0.007 0.000 0.884 321 D CB 0.469 41.265 40.800 -0.006 0.000 1.199 321 D HN 1.141 nan 8.370 nan 0.000 0.438 322 G N 0.579 109.375 108.800 -0.008 0.000 2.168 322 G HA2 -0.269 3.692 3.960 0.002 0.000 0.263 322 G HA3 -0.269 3.692 3.960 0.002 0.000 0.263 322 G C 0.412 175.312 174.900 0.001 0.000 0.977 322 G CA 0.363 45.461 45.100 -0.005 0.000 0.659 322 G HN 0.484 nan 8.290 nan 0.000 0.533 323 V N 1.621 121.535 119.914 -0.001 0.000 2.715 323 V HA 0.568 4.689 4.120 0.002 0.000 0.299 323 V C 1.014 177.114 176.094 0.010 0.000 1.054 323 V CA 0.664 62.967 62.300 0.006 0.000 1.077 323 V CB 1.429 33.247 31.823 -0.008 0.000 0.972 323 V HN 0.773 nan 8.190 nan 0.000 0.484 324 T N 1.791 116.370 114.554 0.041 0.000 2.807 324 T HA 0.767 5.118 4.350 0.002 0.000 0.279 324 T C -0.898 173.816 174.700 0.023 0.000 0.993 324 T CA -0.687 61.449 62.100 0.061 0.000 0.970 324 T CB 1.510 70.460 68.868 0.136 0.000 0.950 324 T HN 0.329 nan 8.240 nan 0.000 0.441 325 V N 2.432 122.327 119.914 -0.032 0.000 2.638 325 V HA 0.903 5.024 4.120 0.002 0.000 0.306 325 V C 0.703 176.733 176.094 -0.106 0.000 1.052 325 V CA 0.353 62.594 62.300 -0.099 0.000 0.885 325 V CB 0.993 32.770 31.823 -0.077 0.000 0.999 325 V HN 1.619 nan 8.190 nan 0.000 0.424 326 G N 5.886 114.591 108.800 -0.157 0.000 2.498 326 G HA2 0.004 3.965 3.960 0.002 0.000 0.651 326 G HA3 0.004 3.965 3.960 0.002 0.000 0.651 326 G C -3.235 171.550 174.900 -0.190 0.000 1.284 326 G CA -0.460 44.529 45.100 -0.184 0.000 0.950 326 G HN 0.688 nan 8.290 nan 0.000 0.511 327 P HA 0.433 nan 4.420 nan 0.000 0.276 327 P C -0.569 176.472 177.300 -0.431 0.000 1.252 327 P CA 0.262 63.078 63.100 -0.473 0.000 0.802 327 P CB 0.185 31.465 31.700 -0.701 0.000 1.035 328 Y N -2.749 117.480 120.300 -0.118 0.000 3.125 328 Y HA -0.114 4.437 4.550 0.002 0.000 0.200 328 Y C 0.489 176.339 175.900 -0.084 0.000 1.373 328 Y CA 0.612 58.670 58.100 -0.070 0.000 1.180 328 Y CB -2.675 35.784 38.460 -0.003 0.000 1.381 328 Y HN 0.584 nan 8.280 nan 0.000 0.501 329 A N -0.006 122.831 122.820 0.028 0.000 2.354 329 A HA 0.819 5.140 4.320 0.002 0.000 0.321 329 A C -0.804 176.853 177.584 0.121 0.000 1.125 329 A CA -0.615 51.442 52.037 0.032 0.000 0.799 329 A CB 1.511 20.474 19.000 -0.062 0.000 1.293 329 A HN 0.610 nan 8.150 nan 0.000 0.452 330 H N 1.691 120.761 119.070 -0.001 0.000 3.078 330 H HA 0.416 4.974 4.556 0.002 0.000 0.319 330 H C -1.479 173.839 175.328 -0.016 0.000 0.995 330 H CA -0.832 55.217 56.048 0.001 0.000 1.417 330 H CB 0.633 30.408 29.762 0.021 0.000 1.598 330 H HN 0.429 nan 8.280 nan 0.000 0.515 331 I N 5.839 126.429 120.570 0.034 0.000 2.306 331 I HA 0.260 4.431 4.170 0.002 0.000 0.288 331 I C 0.632 176.658 176.117 -0.151 0.000 1.036 331 I CA -0.227 61.024 61.300 -0.083 0.000 1.221 331 I CB 0.658 38.635 38.000 -0.039 0.000 1.385 331 I HN 0.557 nan 8.210 nan 0.000 0.472 332 R N 5.982 126.316 120.500 -0.276 0.000 2.546 332 R HA 0.419 4.760 4.340 0.002 0.000 0.266 332 R C -2.279 173.943 176.300 -0.129 0.000 1.086 332 R CA -1.624 54.314 56.100 -0.270 0.000 1.160 332 R CB 0.107 30.198 30.300 -0.348 0.000 1.138 332 R HN 0.255 nan 8.270 nan 0.000 0.567 333 P HA -0.166 nan 4.420 nan 0.000 0.264 333 P C -0.747 176.520 177.300 -0.056 0.000 1.173 333 P CA 0.713 63.782 63.100 -0.053 0.000 0.761 333 P CB 0.264 31.940 31.700 -0.040 0.000 0.794 334 N N -1.105 117.570 118.700 -0.042 0.000 2.780 334 N HA -0.131 4.610 4.740 0.002 0.000 0.248 334 N C -0.781 174.699 175.510 -0.049 0.000 1.102 334 N CA 0.982 54.008 53.050 -0.040 0.000 0.697 334 N CB -1.708 36.756 38.487 -0.038 0.000 1.028 334 N HN 0.297 nan 8.380 nan 0.000 0.554 335 S N -0.065 115.602 115.700 -0.055 0.000 2.549 335 S HA 0.712 5.183 4.470 0.002 0.000 0.297 335 S C 0.290 174.861 174.600 -0.047 0.000 1.115 335 S CA -0.610 57.551 58.200 -0.064 0.000 1.059 335 S CB 2.205 65.354 63.200 -0.085 0.000 1.046 335 S HN 0.348 nan 8.310 nan 0.000 0.506 336 S N 1.964 117.637 115.700 -0.045 0.000 2.594 336 S HA 0.664 5.135 4.470 0.002 0.000 0.296 336 S C -1.054 173.525 174.600 -0.034 0.000 1.124 336 S CA -0.889 57.292 58.200 -0.032 0.000 1.011 336 S CB 0.372 63.558 63.200 -0.022 0.000 1.016 336 S HN 0.534 nan 8.310 nan 0.000 0.485 337 L N 3.224 124.429 121.223 -0.031 0.000 2.298 337 L HA 0.641 4.982 4.340 0.002 0.000 0.284 337 L C 1.050 177.911 176.870 -0.015 0.000 1.013 337 L CA -0.832 53.990 54.840 -0.030 0.000 0.824 337 L CB 1.404 43.440 42.059 -0.040 0.000 1.221 337 L HN 0.985 nan 8.230 nan 0.000 0.418 338 G N 1.882 110.678 108.800 -0.006 0.000 2.684 338 G HA2 0.427 4.388 3.960 0.002 0.000 0.255 338 G HA3 0.427 4.388 3.960 0.002 0.000 0.255 338 G C 0.177 175.079 174.900 0.003 0.000 1.219 338 G CA -0.271 44.829 45.100 0.001 0.000 0.901 338 G HN 0.774 nan 8.290 nan 0.000 0.548 339 A N -0.435 122.388 122.820 0.005 0.000 2.546 339 A HA 0.370 4.691 4.320 0.002 0.000 0.243 339 A C 1.054 178.645 177.584 0.011 0.000 1.063 339 A CA 0.975 53.015 52.037 0.006 0.000 0.757 339 A CB -0.234 18.768 19.000 0.005 0.000 0.991 339 A HN 1.042 nan 8.150 nan 0.000 0.503 340 Q N -0.718 119.089 119.800 0.012 0.000 2.416 340 Q HA -0.168 4.173 4.340 0.002 0.000 0.235 340 Q C -0.013 176.009 176.000 0.035 0.000 0.773 340 Q CA 0.763 56.577 55.803 0.019 0.000 1.286 340 Q CB -2.262 26.485 28.738 0.016 0.000 1.556 340 Q HN 0.586 nan 8.270 nan 0.000 0.650 341 V N 0.998 120.931 119.914 0.031 0.000 2.843 341 V HA 0.105 4.226 4.120 0.002 0.000 0.305 341 V C 0.224 176.360 176.094 0.070 0.000 1.065 341 V CA 0.544 62.869 62.300 0.042 0.000 1.116 341 V CB 0.931 32.760 31.823 0.010 0.000 0.968 341 V HN 0.269 nan 8.190 nan 0.000 0.487 342 H N 4.582 123.636 119.070 -0.025 0.000 2.547 342 H HA 0.572 5.129 4.556 0.001 0.000 0.342 342 H C -1.116 174.172 175.328 -0.067 0.000 1.048 342 H CA -0.902 55.117 56.048 -0.049 0.000 1.204 342 H CB 1.030 30.761 29.762 -0.051 0.000 1.493 342 H HN 0.379 nan 8.280 nan 0.000 0.511 343 I N 5.448 125.612 120.570 -0.676 0.000 2.410 343 I HA 0.352 4.523 4.170 0.002 0.000 0.286 343 I C 1.083 176.719 176.117 -0.801 0.000 1.009 343 I CA -0.197 60.747 61.300 -0.593 0.000 1.111 343 I CB 0.976 38.798 38.000 -0.297 0.000 1.262 343 I HN 0.838 nan 8.210 nan 0.000 0.443 344 G N 6.256 114.597 108.800 -0.766 0.000 2.574 344 G HA2 0.225 4.186 3.960 0.002 0.000 0.248 344 G HA3 0.225 4.186 3.960 0.002 0.000 0.248 344 G C 0.035 174.745 174.900 -0.315 0.000 1.422 344 G CA -0.781 44.045 45.100 -0.457 0.000 1.051 344 G HN 0.737 nan 8.290 nan 0.000 0.560 345 N N -1.234 117.265 118.700 -0.336 0.000 2.518 345 N HA 0.153 4.894 4.740 0.002 0.000 0.266 345 N C -0.840 174.326 175.510 -0.573 0.000 1.196 345 N CA -0.245 52.414 53.050 -0.653 0.000 0.947 345 N CB 0.550 38.409 38.487 -1.046 0.000 1.098 345 N HN 0.360 nan 8.380 nan 0.000 0.450 346 F N -1.928 118.095 119.950 0.122 0.000 3.074 346 F HA -0.181 4.347 4.527 0.002 0.000 0.287 346 F C -0.822 175.019 175.800 0.069 0.000 0.932 346 F CA -0.260 57.798 58.000 0.095 0.000 0.995 346 F CB -2.313 36.737 39.000 0.084 0.000 0.966 346 F HN 0.236 nan 8.300 nan 0.000 0.721 347 V N -0.101 119.870 119.914 0.095 0.000 2.628 347 V HA 0.599 4.720 4.120 0.002 0.000 0.306 347 V C 0.080 176.209 176.094 0.058 0.000 1.045 347 V CA -1.092 61.234 62.300 0.043 0.000 0.905 347 V CB 2.402 34.177 31.823 -0.080 0.000 0.997 347 V HN 0.296 nan 8.190 nan 0.000 0.436 348 E N 2.899 123.141 120.200 0.070 0.000 2.224 348 E HA 0.676 5.027 4.350 0.002 0.000 0.265 348 E C -1.986 174.581 176.600 -0.055 0.000 0.878 348 E CA -0.432 56.018 56.400 0.082 0.000 0.759 348 E CB 2.207 32.052 29.700 0.243 0.000 1.164 348 E HN 0.460 nan 8.360 nan 0.000 0.414 349 V N 3.947 123.780 119.914 -0.134 0.000 2.540 349 V HA 0.508 4.629 4.120 0.002 0.000 0.302 349 V C -0.650 175.325 176.094 -0.198 0.000 1.035 349 V CA -0.739 61.426 62.300 -0.226 0.000 0.873 349 V CB 1.788 33.489 31.823 -0.204 0.000 0.992 349 V HN 0.633 nan 8.190 nan 0.000 0.428 350 K N 2.951 123.218 120.400 -0.222 0.000 2.525 350 K HA 0.658 4.979 4.320 0.002 0.000 0.254 350 K C 0.287 176.807 176.600 -0.133 0.000 0.934 350 K CA 0.248 56.446 56.287 -0.148 0.000 0.802 350 K CB 1.637 34.098 32.500 -0.065 0.000 1.295 350 K HN 1.151 nan 8.250 nan 0.000 0.433 351 G N 2.098 110.840 108.800 -0.096 0.000 2.379 351 G HA2 -0.228 3.733 3.960 0.002 0.000 0.297 351 G HA3 -0.228 3.733 3.960 0.002 0.000 0.297 351 G C -0.609 174.244 174.900 -0.078 0.000 1.004 351 G CA 0.941 45.996 45.100 -0.074 0.000 0.921 351 G HN 0.590 nan 8.290 nan 0.000 0.511 352 S N -1.282 114.363 115.700 -0.093 0.000 2.548 352 S HA 0.734 5.205 4.470 0.002 0.000 0.286 352 S C -0.154 174.408 174.600 -0.064 0.000 1.098 352 S CA -0.064 58.084 58.200 -0.085 0.000 0.930 352 S CB 2.134 65.254 63.200 -0.133 0.000 1.070 352 S HN 0.754 nan 8.310 nan 0.000 0.480 353 S N 2.319 117.996 115.700 -0.039 0.000 2.437 353 S HA 0.633 5.104 4.470 0.002 0.000 0.305 353 S C -0.859 173.734 174.600 -0.011 0.000 1.109 353 S CA -0.693 57.493 58.200 -0.024 0.000 1.099 353 S CB -0.051 63.142 63.200 -0.011 0.000 1.004 353 S HN 0.513 nan 8.310 nan 0.000 0.475 354 I N 4.683 125.246 120.570 -0.011 0.000 2.382 354 I HA 0.354 4.526 4.170 0.002 0.000 0.286 354 I C 1.178 177.307 176.117 0.020 0.000 1.002 354 I CA -0.494 60.813 61.300 0.012 0.000 1.135 354 I CB 0.611 38.602 38.000 -0.015 0.000 1.288 354 I HN 0.766 nan 8.210 nan 0.000 0.448 355 G N 5.002 113.824 108.800 0.036 0.000 2.636 355 G HA2 0.143 4.104 3.960 0.002 0.000 0.246 355 G HA3 0.143 4.104 3.960 0.002 0.000 0.246 355 G C 0.049 174.967 174.900 0.030 0.000 1.216 355 G CA -0.399 44.718 45.100 0.029 0.000 0.854 355 G HN 0.652 nan 8.290 nan 0.000 0.572 356 E N -0.089 120.125 120.200 0.023 0.000 2.481 356 E HA -0.042 4.309 4.350 0.002 0.000 0.263 356 E C 0.512 177.130 176.600 0.030 0.000 0.992 356 E CA 0.776 57.190 56.400 0.022 0.000 0.938 356 E CB 0.205 29.915 29.700 0.016 0.000 0.933 356 E HN 0.596 nan 8.360 nan 0.000 0.453 357 N N -0.076 118.644 118.700 0.033 0.000 2.778 357 N HA -0.183 4.558 4.740 0.002 0.000 0.249 357 N C -0.736 174.809 175.510 0.058 0.000 1.069 357 N CA 1.133 54.207 53.050 0.041 0.000 0.831 357 N CB -1.050 37.457 38.487 0.032 0.000 1.142 357 N HN 0.304 nan 8.380 nan 0.000 0.573 358 T N 0.774 115.368 114.554 0.067 0.000 2.913 358 T HA 0.354 4.705 4.350 0.002 0.000 0.297 358 T C 0.384 175.154 174.700 0.118 0.000 1.029 358 T CA 0.075 62.234 62.100 0.098 0.000 1.104 358 T CB 0.955 69.901 68.868 0.131 0.000 0.964 358 T HN 0.051 nan 8.240 nan 0.000 0.532 359 K N 1.078 121.569 120.400 0.152 0.000 2.378 359 K HA 0.695 5.016 4.320 0.002 0.000 0.252 359 K C -1.088 175.626 176.600 0.190 0.000 0.931 359 K CA -0.851 55.530 56.287 0.156 0.000 0.794 359 K CB 2.208 34.805 32.500 0.162 0.000 1.181 359 K HN 0.550 nan 8.250 nan 0.000 0.425 360 A N 1.601 124.446 122.820 0.042 0.000 2.855 360 A HA 0.423 4.744 4.320 0.002 0.000 0.313 360 A C 0.602 178.090 177.584 -0.160 0.000 1.173 360 A CA -0.630 51.406 52.037 -0.002 0.000 0.753 360 A CB 0.451 19.311 19.000 -0.234 0.000 1.200 360 A HN 0.898 nan 8.150 nan 0.000 0.442 361 G N 0.682 109.385 108.800 -0.162 0.000 2.712 361 G HA2 0.328 4.289 3.960 0.002 0.000 0.212 361 G HA3 0.328 4.289 3.960 0.002 0.000 0.212 361 G C 0.506 174.990 174.900 -0.694 0.000 1.142 361 G CA 0.659 45.429 45.100 -0.550 0.000 0.789 361 G HN 0.917 nan 8.290 nan 0.000 0.535 362 H N -2.392 116.698 119.070 0.033 0.000 3.139 362 H HA 0.187 4.744 4.556 0.002 0.000 0.325 362 H C -0.291 175.107 175.328 0.118 0.000 1.146 362 H CA -1.362 54.733 56.048 0.079 0.000 1.351 362 H CB 0.306 30.141 29.762 0.122 0.000 2.005 362 H HN -0.074 nan 8.280 nan 0.000 0.517 363 L N 0.999 122.418 121.223 0.326 0.000 3.762 363 L HA -0.207 4.134 4.340 0.002 0.000 0.460 363 L C -0.588 176.387 176.870 0.175 0.000 1.255 363 L CA 0.908 55.906 54.840 0.264 0.000 0.783 363 L CB -1.600 40.595 42.059 0.227 0.000 1.600 363 L HN 0.774 nan 8.230 nan 0.000 0.862 364 T N -1.395 113.243 114.554 0.140 0.000 2.906 364 T HA 0.592 4.943 4.350 0.002 0.000 0.295 364 T C -1.203 173.555 174.700 0.096 0.000 1.061 364 T CA -0.566 61.587 62.100 0.089 0.000 1.000 364 T CB 2.298 71.168 68.868 0.004 0.000 1.103 364 T HN 0.120 nan 8.240 nan 0.000 0.486 365 Y N 2.390 122.661 120.300 -0.049 0.000 2.338 365 Y HA 0.701 5.252 4.550 0.002 0.000 0.333 365 Y C -1.568 174.267 175.900 -0.109 0.000 0.968 365 Y CA -1.411 56.651 58.100 -0.064 0.000 1.123 365 Y CB 0.701 39.151 38.460 -0.018 0.000 1.165 365 Y HN 0.554 nan 8.280 nan 0.000 0.452 366 I N 6.446 126.551 120.570 -0.774 0.000 2.420 366 I HA 0.580 4.751 4.170 0.002 0.000 0.282 366 I C 0.021 175.620 176.117 -0.863 0.000 1.019 366 I CA -0.633 60.246 61.300 -0.702 0.000 1.130 366 I CB 1.647 39.288 38.000 -0.598 0.000 1.262 366 I HN 0.859 nan 8.210 nan 0.000 0.454 367 G N 3.734 112.030 108.800 -0.839 0.000 2.566 367 G HA2 0.312 4.273 3.960 0.002 0.000 0.311 367 G HA3 0.312 4.273 3.960 0.002 0.000 0.311 367 G C -0.134 174.658 174.900 -0.181 0.000 1.322 367 G CA -0.447 44.337 45.100 -0.526 0.000 0.969 367 G HN 0.652 nan 8.290 nan 0.000 0.490 368 N N -0.973 117.662 118.700 -0.109 0.000 2.714 368 N HA -0.186 4.555 4.740 0.002 0.000 0.252 368 N C -0.393 175.101 175.510 -0.027 0.000 1.014 368 N CA 1.057 54.081 53.050 -0.043 0.000 0.735 368 N CB -1.131 37.358 38.487 0.003 0.000 0.924 368 N HN 0.463 nan 8.380 nan 0.000 0.540 369 C N 0.191 119.461 119.300 -0.051 0.000 2.561 369 C HA 0.460 4.921 4.460 0.002 0.000 0.319 369 C C 0.782 175.770 174.990 -0.002 0.000 1.198 369 C CA -0.861 58.150 59.018 -0.012 0.000 1.665 369 C CB 2.368 30.104 27.740 -0.008 0.000 2.258 369 C HN 0.367 nan 8.230 nan 0.000 0.493 370 E N 1.544 121.757 120.200 0.022 0.000 2.114 370 E HA 0.603 4.954 4.350 0.002 0.000 0.266 370 E C -1.551 175.075 176.600 0.044 0.000 0.896 370 E CA -0.152 56.261 56.400 0.022 0.000 0.750 370 E CB 0.978 30.689 29.700 0.019 0.000 1.121 370 E HN 0.532 nan 8.360 nan 0.000 0.413 371 V N 3.933 123.879 119.914 0.054 0.000 2.495 371 V HA 0.489 4.610 4.120 0.002 0.000 0.298 371 V C 0.925 177.056 176.094 0.060 0.000 1.031 371 V CA -0.547 61.807 62.300 0.089 0.000 0.871 371 V CB 1.549 33.480 31.823 0.180 0.000 0.988 371 V HN 0.811 nan 8.190 nan 0.000 0.432 372 G N 2.985 111.810 108.800 0.041 0.000 2.486 372 G HA2 0.408 4.369 3.960 0.002 0.000 0.272 372 G HA3 0.408 4.369 3.960 0.002 0.000 0.272 372 G C 0.295 175.214 174.900 0.032 0.000 1.426 372 G CA 0.183 45.299 45.100 0.027 0.000 1.058 372 G HN 0.921 nan 8.290 nan 0.000 0.531 373 S N -1.151 114.563 115.700 0.023 0.000 2.646 373 S HA 0.293 4.764 4.470 0.002 0.000 0.276 373 S C 0.426 175.040 174.600 0.024 0.000 1.222 373 S CA -0.102 58.113 58.200 0.026 0.000 1.014 373 S CB 1.236 64.448 63.200 0.020 0.000 0.991 373 S HN 0.679 nan 8.310 nan 0.000 0.533 374 N N -1.089 117.630 118.700 0.032 0.000 2.714 374 N HA -0.128 4.613 4.740 0.002 0.000 0.250 374 N C -0.499 175.025 175.510 0.025 0.000 1.117 374 N CA 0.780 53.850 53.050 0.034 0.000 0.719 374 N CB -2.087 36.418 38.487 0.030 0.000 1.081 374 N HN 0.511 nan 8.380 nan 0.000 0.557 375 V N 0.919 120.837 119.914 0.007 0.000 2.732 375 V HA 0.235 4.357 4.120 0.002 0.000 0.297 375 V C 0.703 176.743 176.094 -0.090 0.000 1.060 375 V CA -0.411 61.840 62.300 -0.082 0.000 1.038 375 V CB 1.508 33.248 31.823 -0.139 0.000 1.003 375 V HN 0.180 nan 8.190 nan 0.000 0.481 376 N N 2.792 121.353 118.700 -0.232 0.000 2.354 376 N HA 0.446 5.187 4.740 0.002 0.000 0.287 376 N C -1.448 173.787 175.510 -0.459 0.000 1.016 376 N CA -0.289 52.621 53.050 -0.234 0.000 0.871 376 N CB 1.959 40.287 38.487 -0.266 0.000 1.299 376 N HN 0.432 nan 8.380 nan 0.000 0.482 377 F N 0.764 120.607 119.950 -0.178 0.000 2.361 377 F HA 0.352 4.879 4.527 0.001 0.000 0.364 377 F C 1.490 177.221 175.800 -0.114 0.000 1.120 377 F CA -0.644 57.266 58.000 -0.149 0.000 1.102 377 F CB 1.097 40.054 39.000 -0.071 0.000 1.183 377 F HN 0.353 nan 8.300 nan 0.000 0.476 378 G N 1.764 110.532 108.800 -0.054 0.000 2.614 378 G HA2 0.389 4.350 3.960 0.002 0.000 0.239 378 G HA3 0.389 4.350 3.960 0.002 0.000 0.239 378 G C -0.172 174.794 174.900 0.111 0.000 1.240 378 G CA -0.532 44.562 45.100 -0.010 0.000 0.842 378 G HN 0.906 nan 8.290 nan 0.000 0.584 379 A N -0.211 122.644 122.820 0.059 0.000 2.540 379 A HA 0.518 4.839 4.320 0.002 0.000 0.239 379 A C 1.651 179.268 177.584 0.055 0.000 1.061 379 A CA 1.214 53.274 52.037 0.038 0.000 0.758 379 A CB -0.310 18.505 19.000 -0.309 0.000 0.991 379 A HN 2.636 nan 8.150 nan 0.000 0.502 380 G N 1.880 110.739 108.800 0.099 0.000 2.157 380 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 380 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 380 G C 0.399 175.355 174.900 0.095 0.000 0.979 380 G CA 0.455 45.605 45.100 0.083 0.000 0.650 380 G HN 1.188 nan 8.290 nan 0.000 0.529 381 T N 1.843 116.469 114.554 0.121 0.000 2.870 381 T HA 0.531 4.882 4.350 0.002 0.000 0.300 381 T C 0.366 175.152 174.700 0.144 0.000 0.989 381 T CA 0.276 62.462 62.100 0.142 0.000 1.139 381 T CB 1.122 70.129 68.868 0.232 0.000 0.920 381 T HN 0.227 nan 8.240 nan 0.000 0.537 382 I N 3.996 124.654 120.570 0.146 0.000 2.418 382 I HA 0.240 4.411 4.170 0.002 0.000 0.287 382 I C 0.782 177.008 176.117 0.182 0.000 1.008 382 I CA -0.837 60.573 61.300 0.184 0.000 1.104 382 I CB 1.462 39.556 38.000 0.157 0.000 1.264 382 I HN 0.656 nan 8.210 nan 0.000 0.438 383 T N 3.589 118.255 114.554 0.186 0.000 2.728 383 T HA 0.558 4.909 4.350 0.002 0.000 0.296 383 T C -0.083 174.754 174.700 0.228 0.000 0.940 383 T CA -0.606 61.578 62.100 0.140 0.000 1.013 383 T CB 1.076 69.959 68.868 0.025 0.000 0.912 383 T HN 0.207 nan 8.240 nan 0.000 0.484 384 V N 5.184 125.209 119.914 0.185 0.000 2.385 384 V HA 0.304 4.425 4.120 0.002 0.000 0.269 384 V C 1.106 177.328 176.094 0.212 0.000 1.043 384 V CA -0.542 61.878 62.300 0.199 0.000 0.906 384 V CB 0.167 32.069 31.823 0.132 0.000 0.995 384 V HN 1.103 nan 8.190 nan 0.000 0.467 385 N N 2.717 121.584 118.700 0.277 0.000 2.159 385 N HA 0.138 4.879 4.740 0.002 0.000 0.217 385 N C -0.295 175.447 175.510 0.385 0.000 1.223 385 N CA -0.422 52.804 53.050 0.294 0.000 0.896 385 N CB 0.655 39.280 38.487 0.230 0.000 1.064 385 N HN 0.553 nan 8.380 nan 0.000 0.518 386 Y N 1.887 122.296 120.300 0.182 0.000 2.477 386 Y HA 0.285 4.836 4.550 0.002 0.000 0.347 386 Y C -1.194 174.799 175.900 0.154 0.000 0.981 386 Y CA -1.468 56.722 58.100 0.151 0.000 1.033 386 Y CB 1.745 40.253 38.460 0.080 0.000 1.245 386 Y HN 0.068 nan 8.280 nan 0.000 0.455 387 D N 1.639 121.860 120.400 -0.300 0.000 2.479 387 D HA 0.289 4.930 4.640 0.002 0.000 0.218 387 D C 1.306 177.278 176.300 -0.547 0.000 1.177 387 D CA 0.397 54.225 54.000 -0.287 0.000 0.830 387 D CB 0.352 41.147 40.800 -0.007 0.000 1.014 387 D HN 1.009 nan 8.370 nan 0.000 0.503 388 G N 0.609 108.594 108.800 -1.359 0.000 2.194 388 G HA2 -0.333 3.628 3.960 0.002 0.000 0.236 388 G HA3 -0.333 3.628 3.960 0.002 0.000 0.236 388 G C 0.807 175.466 174.900 -0.400 0.000 0.987 388 G CA 0.490 45.079 45.100 -0.852 0.000 0.635 388 G HN 0.546 nan 8.290 nan 0.000 0.520 389 K N -0.734 119.475 120.400 -0.318 0.000 2.826 389 K HA 0.199 4.520 4.320 0.002 0.000 0.195 389 K C 0.349 177.038 176.600 0.147 0.000 1.516 389 K CA 0.468 56.772 56.287 0.029 0.000 1.213 389 K CB 0.410 32.911 32.500 0.002 0.000 1.762 389 K HN 0.341 nan 8.250 nan 0.000 0.583 390 N N 0.298 119.041 118.700 0.071 0.000 2.381 390 N HA 0.264 5.005 4.740 0.002 0.000 0.294 390 N C -1.597 173.893 175.510 -0.034 0.000 1.216 390 N CA -0.805 52.228 53.050 -0.028 0.000 0.803 390 N CB 1.737 40.089 38.487 -0.224 0.000 1.372 390 N HN -0.131 nan 8.380 nan 0.000 0.500 391 K N 1.071 121.335 120.400 -0.228 0.000 2.164 391 K HA 0.441 4.762 4.320 0.002 0.000 0.258 391 K C -1.348 174.940 176.600 -0.521 0.000 0.951 391 K CA -0.410 55.790 56.287 -0.146 0.000 0.844 391 K CB 1.324 33.793 32.500 -0.052 0.000 1.099 391 K HN 0.513 nan 8.250 nan 0.000 0.435 392 Y N 0.247 120.604 120.300 0.095 0.000 2.536 392 Y HA 0.353 4.904 4.550 0.001 0.000 0.347 392 Y C 0.356 176.287 175.900 0.052 0.000 1.000 392 Y CA -0.811 57.327 58.100 0.062 0.000 1.051 392 Y CB 1.975 40.468 38.460 0.055 0.000 1.259 392 Y HN 0.364 nan 8.280 nan 0.000 0.468 393 K N 0.663 121.172 120.400 0.181 0.000 2.123 393 K HA 0.640 4.961 4.320 0.002 0.000 0.259 393 K C -1.077 175.585 176.600 0.103 0.000 0.960 393 K CA -0.361 55.990 56.287 0.106 0.000 0.872 393 K CB 1.185 33.724 32.500 0.064 0.000 1.079 393 K HN 0.731 nan 8.250 nan 0.000 0.440 394 T N 2.162 116.761 114.554 0.075 0.000 2.841 394 T HA 0.368 4.719 4.350 0.002 0.000 0.283 394 T C -1.250 173.481 174.700 0.052 0.000 1.000 394 T CA -0.595 61.544 62.100 0.066 0.000 0.977 394 T CB 1.468 70.379 68.868 0.072 0.000 0.979 394 T HN 0.286 nan 8.240 nan 0.000 0.446 395 V N 4.900 124.841 119.914 0.045 0.000 2.417 395 V HA 0.559 4.680 4.120 0.002 0.000 0.291 395 V C -0.358 175.754 176.094 0.031 0.000 1.024 395 V CA -0.726 61.596 62.300 0.036 0.000 0.861 395 V CB 1.434 33.274 31.823 0.028 0.000 0.985 395 V HN 0.757 nan 8.190 nan 0.000 0.436 396 I N 3.742 124.331 120.570 0.033 0.000 2.436 396 I HA 0.539 4.710 4.170 0.002 0.000 0.289 396 I C 0.970 177.088 176.117 0.002 0.000 1.010 396 I CA -0.337 60.969 61.300 0.010 0.000 1.098 396 I CB 1.929 39.934 38.000 0.009 0.000 1.266 396 I HN 0.723 nan 8.210 nan 0.000 0.434 397 G N 4.570 113.364 108.800 -0.009 0.000 2.516 397 G HA2 0.155 4.116 3.960 0.002 0.000 0.276 397 G HA3 0.155 4.116 3.960 0.002 0.000 0.276 397 G C -0.383 174.511 174.900 -0.010 0.000 1.390 397 G CA -0.413 44.684 45.100 -0.005 0.000 1.050 397 G HN 0.552 nan 8.290 nan 0.000 0.519 398 D N -0.422 119.976 120.400 -0.003 0.000 2.304 398 D HA 0.157 4.798 4.640 0.002 0.000 0.247 398 D C 0.340 176.639 176.300 -0.002 0.000 1.089 398 D CA 0.061 54.061 54.000 -0.000 0.000 0.910 398 D CB 0.827 41.631 40.800 0.006 0.000 1.199 398 D HN 0.444 nan 8.370 nan 0.000 0.426 399 N N -1.097 117.605 118.700 0.002 0.000 2.741 399 N HA -0.170 4.571 4.740 0.002 0.000 0.251 399 N C -0.518 175.005 175.510 0.023 0.000 1.112 399 N CA 0.273 53.334 53.050 0.018 0.000 0.750 399 N CB -1.003 37.497 38.487 0.021 0.000 1.119 399 N HN 0.152 nan 8.380 nan 0.000 0.561 400 V N 0.517 120.417 119.914 -0.023 0.000 2.686 400 V HA 0.245 4.366 4.120 0.002 0.000 0.295 400 V C 0.270 176.344 176.094 -0.032 0.000 1.055 400 V CA 0.052 62.332 62.300 -0.034 0.000 1.050 400 V CB 0.721 32.482 31.823 -0.104 0.000 0.984 400 V HN 0.207 nan 8.190 nan 0.000 0.482 401 F N 4.549 124.423 119.950 -0.128 0.000 2.366 401 F HA 0.527 5.055 4.527 0.001 0.000 0.366 401 F C -0.111 175.614 175.800 -0.125 0.000 1.096 401 F CA -0.564 57.366 58.000 -0.116 0.000 1.060 401 F CB 1.233 40.197 39.000 -0.060 0.000 1.282 401 F HN 0.230 nan 8.300 nan 0.000 0.450 402 V N 6.107 125.763 119.914 -0.429 0.000 2.353 402 V HA 0.385 4.506 4.120 0.002 0.000 0.264 402 V C 0.983 176.941 176.094 -0.228 0.000 1.049 402 V CA -0.689 61.450 62.300 -0.267 0.000 0.896 402 V CB 0.465 32.083 31.823 -0.342 0.000 1.025 402 V HN 0.872 nan 8.190 nan 0.000 0.475 403 G N 3.822 112.601 108.800 -0.037 0.000 2.474 403 G HA2 0.176 4.137 3.960 0.002 0.000 0.233 403 G HA3 0.176 4.137 3.960 0.002 0.000 0.233 403 G C 0.387 175.294 174.900 0.011 0.000 1.278 403 G CA -0.238 44.883 45.100 0.035 0.000 0.861 403 G HN 0.695 nan 8.290 nan 0.000 0.567 404 S N 1.026 116.741 115.700 0.025 0.000 2.558 404 S HA 0.008 4.479 4.470 0.002 0.000 0.291 404 S C 1.156 175.778 174.600 0.037 0.000 1.306 404 S CA 0.075 58.290 58.200 0.026 0.000 1.056 404 S CB 0.319 63.528 63.200 0.015 0.000 0.836 404 S HN 0.798 nan 8.310 nan 0.000 0.504 405 N N 0.705 119.430 118.700 0.043 0.000 2.714 405 N HA -0.161 4.580 4.740 0.002 0.000 0.250 405 N C -0.604 174.935 175.510 0.048 0.000 1.117 405 N CA 0.773 53.849 53.050 0.043 0.000 0.719 405 N CB -1.252 37.253 38.487 0.029 0.000 1.081 405 N HN 0.494 nan 8.380 nan 0.000 0.557 406 S N -0.792 114.943 115.700 0.057 0.000 2.672 406 S HA 0.564 5.035 4.470 0.002 0.000 0.276 406 S C 0.377 175.018 174.600 0.069 0.000 1.207 406 S CA -0.211 58.023 58.200 0.056 0.000 1.002 406 S CB 1.671 64.901 63.200 0.052 0.000 0.998 406 S HN 0.187 nan 8.310 nan 0.000 0.542 407 T N 2.794 117.385 114.554 0.061 0.000 2.864 407 T HA 0.409 4.760 4.350 0.002 0.000 0.299 407 T C -0.763 173.976 174.700 0.066 0.000 1.011 407 T CA -0.448 61.693 62.100 0.069 0.000 0.975 407 T CB 0.294 69.194 68.868 0.053 0.000 0.962 407 T HN 0.296 nan 8.240 nan 0.000 0.448 408 I N 4.688 125.308 120.570 0.083 0.000 2.330 408 I HA 0.380 4.551 4.170 0.002 0.000 0.286 408 I C 0.096 176.257 176.117 0.074 0.000 1.025 408 I CA -0.874 60.469 61.300 0.073 0.000 1.197 408 I CB 0.685 38.737 38.000 0.087 0.000 1.358 408 I HN 0.624 nan 8.210 nan 0.000 0.467 409 I N 5.635 126.235 120.570 0.049 0.000 2.291 409 I HA 0.340 4.511 4.170 0.002 0.000 0.292 409 I C 0.974 177.108 176.117 0.027 0.000 1.064 409 I CA -0.368 60.957 61.300 0.040 0.000 1.269 409 I CB 1.105 39.111 38.000 0.011 0.000 1.418 409 I HN 0.609 nan 8.210 nan 0.000 0.485 410 A N 9.626 132.483 122.820 0.062 0.000 2.406 410 A HA 0.468 4.789 4.320 0.002 0.000 0.243 410 A C -2.262 175.304 177.584 -0.031 0.000 1.082 410 A CA -0.936 51.145 52.037 0.073 0.000 0.786 410 A CB -0.280 18.822 19.000 0.169 0.000 1.029 410 A HN 0.498 nan 8.150 nan 0.000 0.495 411 P HA 0.458 nan 4.420 nan 0.000 0.293 411 P C -0.800 176.513 177.300 0.022 0.000 1.313 411 P CA -0.084 63.050 63.100 0.057 0.000 0.787 411 P CB 1.016 32.780 31.700 0.107 0.000 0.910 412 V N 0.109 120.045 119.914 0.036 0.000 3.206 412 V HA 0.688 4.809 4.120 0.002 0.000 0.305 412 V C -1.006 175.106 176.094 0.029 0.000 1.257 412 V CA -1.192 61.122 62.300 0.023 0.000 1.057 412 V CB 2.312 34.145 31.823 0.017 0.000 1.075 412 V HN 0.567 nan 8.190 nan 0.000 0.443 413 E N 1.297 121.509 120.200 0.020 0.000 2.248 413 E HA 0.670 5.021 4.350 0.002 0.000 0.267 413 E C -1.735 174.872 176.600 0.012 0.000 0.877 413 E CA -0.906 55.505 56.400 0.019 0.000 0.759 413 E CB 2.151 31.861 29.700 0.016 0.000 1.182 413 E HN 0.819 nan 8.360 nan 0.000 0.418 414 L N 4.063 125.290 121.223 0.007 0.000 2.276 414 L HA 0.504 4.845 4.340 0.002 0.000 0.286 414 L C 0.752 177.619 176.870 -0.005 0.000 1.024 414 L CA -0.944 53.895 54.840 -0.003 0.000 0.826 414 L CB 1.440 43.488 42.059 -0.018 0.000 1.211 414 L HN 0.656 nan 8.230 nan 0.000 0.422 415 G N 1.550 110.349 108.800 -0.001 0.000 2.569 415 G HA2 0.114 4.076 3.960 0.002 0.000 0.249 415 G HA3 0.114 4.076 3.960 0.002 0.000 0.249 415 G C -0.272 174.626 174.900 -0.003 0.000 1.216 415 G CA -0.567 44.533 45.100 -0.000 0.000 0.845 415 G HN 0.558 nan 8.290 nan 0.000 0.568 416 D N 0.783 121.182 120.400 -0.001 0.000 2.571 416 D HA -0.052 4.589 4.640 0.002 0.000 0.231 416 D C 0.971 177.271 176.300 0.001 0.000 1.133 416 D CA 0.666 54.666 54.000 -0.001 0.000 0.862 416 D CB 0.386 41.187 40.800 0.001 0.000 1.179 416 D HN 0.475 nan 8.370 nan 0.000 0.474 417 N N -0.873 117.829 118.700 0.004 0.000 2.857 417 N HA -0.215 4.526 4.740 0.002 0.000 0.242 417 N C 0.048 175.566 175.510 0.013 0.000 0.983 417 N CA 1.201 54.257 53.050 0.009 0.000 0.934 417 N CB -1.683 36.806 38.487 0.003 0.000 1.115 417 N HN 0.540 nan 8.380 nan 0.000 0.593 418 S N 0.239 115.946 115.700 0.011 0.000 2.589 418 S HA 0.519 4.990 4.470 0.002 0.000 0.265 418 S C 0.324 174.949 174.600 0.042 0.000 1.342 418 S CA -0.646 57.564 58.200 0.016 0.000 1.005 418 S CB 1.993 65.197 63.200 0.008 0.000 0.909 418 S HN 0.383 nan 8.310 nan 0.000 0.555 419 L N 1.444 122.696 121.223 0.048 0.000 2.410 419 L HA 0.689 5.030 4.340 0.002 0.000 0.270 419 L C -1.510 175.406 176.870 0.076 0.000 0.983 419 L CA -0.850 54.050 54.840 0.100 0.000 0.822 419 L CB 1.851 43.953 42.059 0.073 0.000 1.285 419 L HN 0.632 nan 8.230 nan 0.000 0.409 420 V N 4.333 124.301 119.914 0.090 0.000 2.370 420 V HA 0.493 4.614 4.120 0.002 0.000 0.279 420 V C 0.909 177.054 176.094 0.086 0.000 1.029 420 V CA -0.303 62.032 62.300 0.059 0.000 0.870 420 V CB 1.328 33.168 31.823 0.028 0.000 0.984 420 V HN 0.906 nan 8.190 nan 0.000 0.451 421 G N 3.775 112.614 108.800 0.065 0.000 2.432 421 G HA2 0.425 4.386 3.960 0.002 0.000 0.239 421 G HA3 0.425 4.386 3.960 0.002 0.000 0.239 421 G C 0.418 175.358 174.900 0.066 0.000 1.291 421 G CA 0.232 45.373 45.100 0.068 0.000 0.863 421 G HN 1.158 nan 8.290 nan 0.000 0.560 422 A N 0.904 123.771 122.820 0.077 0.000 2.531 422 A HA 0.532 4.853 4.320 0.002 0.000 0.236 422 A C 1.710 179.320 177.584 0.042 0.000 1.062 422 A CA 1.125 53.200 52.037 0.063 0.000 0.760 422 A CB -0.173 18.868 19.000 0.068 0.000 0.995 422 A HN 2.617 nan 8.150 nan 0.000 0.501 423 G N 1.389 110.211 108.800 0.037 0.000 2.179 423 G HA2 -0.213 3.748 3.960 0.002 0.000 0.260 423 G HA3 -0.213 3.748 3.960 0.002 0.000 0.260 423 G C 0.454 175.370 174.900 0.027 0.000 0.977 423 G CA 0.469 45.586 45.100 0.028 0.000 0.641 423 G HN 1.203 nan 8.290 nan 0.000 0.533 424 S N 0.520 116.239 115.700 0.031 0.000 2.562 424 S HA 0.607 5.078 4.470 0.002 0.000 0.275 424 S C 0.359 174.977 174.600 0.029 0.000 1.281 424 S CA 0.105 58.321 58.200 0.028 0.000 1.045 424 S CB 1.591 64.808 63.200 0.029 0.000 0.962 424 S HN 0.360 nan 8.310 nan 0.000 0.503 425 T N 3.944 118.512 114.554 0.023 0.000 2.767 425 T HA 0.430 4.781 4.350 0.002 0.000 0.284 425 T C -0.371 174.341 174.700 0.020 0.000 0.973 425 T CA -0.428 61.686 62.100 0.023 0.000 0.996 425 T CB 0.203 69.082 68.868 0.017 0.000 0.927 425 T HN 0.300 nan 8.240 nan 0.000 0.456 426 I N 4.356 124.940 120.570 0.023 0.000 2.355 426 I HA 0.276 4.447 4.170 0.002 0.000 0.288 426 I C 1.468 177.593 176.117 0.013 0.000 0.999 426 I CA -0.521 60.790 61.300 0.018 0.000 1.163 426 I CB 1.198 39.212 38.000 0.023 0.000 1.316 426 I HN 0.780 nan 8.210 nan 0.000 0.454 427 T N 2.190 116.745 114.554 0.003 0.000 3.010 427 T HA 0.326 4.677 4.350 0.002 0.000 0.257 427 T C 0.606 175.299 174.700 -0.012 0.000 1.020 427 T CA -0.042 62.053 62.100 -0.009 0.000 0.938 427 T CB 0.478 69.337 68.868 -0.015 0.000 1.049 427 T HN 0.429 nan 8.240 nan 0.000 0.522 428 K N 1.224 121.621 120.400 -0.005 0.000 2.395 428 K HA 0.514 4.835 4.320 0.002 0.000 0.247 428 K C -1.362 175.239 176.600 0.001 0.000 0.973 428 K CA -1.067 55.217 56.287 -0.005 0.000 0.828 428 K CB 1.335 33.832 32.500 -0.005 0.000 1.272 428 K HN -0.039 nan 8.250 nan 0.000 0.439 429 D N 1.013 121.414 120.400 0.001 0.000 2.478 429 D HA 0.035 4.676 4.640 0.002 0.000 0.234 429 D C -0.543 175.759 176.300 0.004 0.000 1.154 429 D CA 0.237 54.240 54.000 0.005 0.000 0.874 429 D CB 0.708 41.510 40.800 0.005 0.000 1.198 429 D HN 0.002 nan 8.370 nan 0.000 0.455 430 V N 3.908 123.825 119.914 0.005 0.000 2.378 430 V HA 0.258 4.379 4.120 0.002 0.000 0.288 430 V C -2.105 173.991 176.094 0.004 0.000 1.016 430 V CA -1.643 60.660 62.300 0.005 0.000 0.840 430 V CB 1.663 33.490 31.823 0.006 0.000 0.994 430 V HN 0.394 nan 8.190 nan 0.000 0.431 431 P HA 0.177 nan 4.420 nan 0.000 0.269 431 P C -0.087 177.214 177.300 0.002 0.000 1.215 431 P CA 0.011 63.112 63.100 0.002 0.000 0.780 431 P CB 0.520 32.221 31.700 0.001 0.000 0.898 432 A N 2.357 125.178 122.820 0.001 0.000 2.561 432 A HA 0.062 4.383 4.320 0.002 0.000 0.234 432 A C 0.828 178.412 177.584 -0.000 0.000 1.055 432 A CA 0.520 52.557 52.037 0.001 0.000 0.756 432 A CB -0.806 18.195 19.000 0.001 0.000 0.986 432 A HN 0.755 nan 8.150 nan 0.000 0.505 433 D N -1.659 118.741 120.400 -0.000 0.000 3.046 433 D HA -0.195 4.446 4.640 0.002 0.000 0.210 433 D C 0.402 176.700 176.300 -0.003 0.000 1.124 433 D CA 1.812 55.810 54.000 -0.003 0.000 0.986 433 D CB -1.726 39.071 40.800 -0.004 0.000 1.118 433 D HN 1.117 nan 8.370 nan 0.000 0.416 434 A N -0.009 122.811 122.820 -0.000 0.000 2.248 434 A HA 0.792 5.113 4.320 0.002 0.000 0.316 434 A C 0.467 178.053 177.584 0.003 0.000 1.101 434 A CA -0.507 51.530 52.037 -0.000 0.000 0.875 434 A CB 0.964 19.965 19.000 0.001 0.000 1.207 434 A HN 0.343 nan 8.150 nan 0.000 0.504 435 I N -3.073 117.499 120.570 0.003 0.000 2.740 435 I HA 0.878 5.049 4.170 0.002 0.000 0.303 435 I C -0.300 175.823 176.117 0.010 0.000 1.044 435 I CA -0.988 60.317 61.300 0.009 0.000 1.064 435 I CB 2.334 40.336 38.000 0.004 0.000 1.249 435 I HN 0.704 nan 8.210 nan 0.000 0.433 436 A N 6.258 129.088 122.820 0.016 0.000 2.374 436 A HA 0.875 5.196 4.320 0.002 0.000 0.305 436 A C -0.980 176.615 177.584 0.019 0.000 1.053 436 A CA -0.546 51.499 52.037 0.014 0.000 0.726 436 A CB 1.181 20.190 19.000 0.014 0.000 1.229 436 A HN 0.720 nan 8.150 nan 0.000 0.431 437 I N 1.739 122.317 120.570 0.014 0.000 2.499 437 I HA 0.579 4.750 4.170 0.002 0.000 0.288 437 I C 0.409 176.533 176.117 0.012 0.000 1.048 437 I CA -0.546 60.763 61.300 0.016 0.000 1.062 437 I CB 2.623 40.630 38.000 0.012 0.000 1.238 437 I HN 0.794 nan 8.210 nan 0.000 0.426 438 G N 6.799 115.608 108.800 0.014 0.000 3.881 438 G HA2 0.563 4.524 3.960 0.002 0.000 0.319 438 G HA3 0.563 4.524 3.960 0.002 0.000 0.319 438 G C -0.670 174.236 174.900 0.011 0.000 1.472 438 G CA -0.459 44.647 45.100 0.011 0.000 0.851 438 G HN 0.691 nan 8.290 nan 0.000 0.495 439 R N -0.099 120.406 120.500 0.009 0.000 2.692 439 R HA 0.733 5.074 4.340 0.002 0.000 0.269 439 R C -0.189 176.114 176.300 0.004 0.000 1.030 439 R CA -0.921 55.184 56.100 0.008 0.000 0.882 439 R CB 0.718 31.025 30.300 0.011 0.000 1.250 439 R HN 0.317 nan 8.270 nan 0.000 0.465 440 G N 1.408 110.210 108.800 0.002 0.000 2.467 440 G HA2 0.292 4.253 3.960 0.002 0.000 0.257 440 G HA3 0.292 4.253 3.960 0.002 0.000 0.257 440 G C -0.481 174.417 174.900 -0.003 0.000 1.227 440 G CA -0.770 44.329 45.100 -0.002 0.000 0.835 440 G HN 0.440 nan 8.290 nan 0.000 0.556 441 R N 0.272 120.769 120.500 -0.006 0.000 2.490 441 R HA 0.146 4.487 4.340 0.002 0.000 0.278 441 R C 0.509 176.802 176.300 -0.013 0.000 1.069 441 R CA -0.348 55.748 56.100 -0.008 0.000 1.080 441 R CB 0.963 31.258 30.300 -0.008 0.000 1.030 441 R HN 0.691 nan 8.270 nan 0.000 0.491 442 Q N 3.167 122.959 119.800 -0.013 0.000 2.313 442 Q HA 0.126 4.467 4.340 0.002 0.000 0.266 442 Q C -0.836 175.147 176.000 -0.027 0.000 0.989 442 Q CA 0.031 55.823 55.803 -0.019 0.000 0.890 442 Q CB 0.651 29.380 28.738 -0.016 0.000 1.200 442 Q HN 0.343 nan 8.270 nan 0.000 0.396 443 I N 3.816 124.363 120.570 -0.038 0.000 2.465 443 I HA 0.355 4.526 4.170 0.002 0.000 0.291 443 I C -0.723 175.349 176.117 -0.075 0.000 1.014 443 I CA -0.902 60.365 61.300 -0.055 0.000 1.093 443 I CB 1.549 39.512 38.000 -0.061 0.000 1.267 443 I HN 0.654 nan 8.210 nan 0.000 0.431 444 N N 5.648 124.300 118.700 -0.081 0.000 2.399 444 N HA 0.368 5.109 4.740 0.002 0.000 0.295 444 N C -0.502 174.907 175.510 -0.168 0.000 1.048 444 N CA -0.586 52.407 53.050 -0.095 0.000 0.886 444 N CB 1.899 40.354 38.487 -0.054 0.000 1.185 444 N HN 0.233 nan 8.380 nan 0.000 0.487 445 K N 1.319 121.565 120.400 -0.257 0.000 2.389 445 K HA 0.227 4.548 4.320 0.002 0.000 0.261 445 K C -0.875 175.597 176.600 -0.213 0.000 1.014 445 K CA -0.630 55.337 56.287 -0.532 0.000 0.920 445 K CB 1.275 33.007 32.500 -1.279 0.000 1.149 445 K HN 0.503 nan 8.250 nan 0.000 0.444 446 D N 2.466 122.840 120.400 -0.043 0.000 2.458 446 D HA -0.035 4.606 4.640 0.002 0.000 0.243 446 D C 0.410 176.851 176.300 0.235 0.000 1.146 446 D CA 0.989 55.041 54.000 0.088 0.000 0.877 446 D CB 0.583 41.425 40.800 0.070 0.000 1.176 446 D HN 0.386 nan 8.370 nan 0.000 0.461 447 E N 1.866 122.172 120.200 0.177 0.000 3.680 447 E HA -0.308 4.043 4.350 0.002 0.000 0.309 447 E C 0.928 177.647 176.600 0.198 0.000 0.793 447 E CA 0.757 57.249 56.400 0.154 0.000 1.083 447 E CB -1.558 28.196 29.700 0.091 0.000 1.548 447 E HN 0.662 nan 8.360 nan 0.000 0.456 448 Y N -0.162 120.152 120.300 0.024 0.000 2.333 448 Y HA -0.082 4.469 4.550 0.002 0.000 0.290 448 Y C 2.558 178.488 175.900 0.050 0.000 1.144 448 Y CA 1.316 59.432 58.100 0.027 0.000 1.228 448 Y CB -0.548 37.932 38.460 0.033 0.000 0.985 448 Y HN 0.285 nan 8.280 nan 0.000 0.542 449 A N -0.341 122.631 122.820 0.254 0.000 1.972 449 A HA -0.207 4.114 4.320 0.002 0.000 0.219 449 A C 2.332 179.999 177.584 0.139 0.000 1.169 449 A CA 2.073 54.282 52.037 0.286 0.000 0.635 449 A CB -1.289 17.940 19.000 0.381 0.000 0.810 449 A HN 0.507 nan 8.150 nan 0.000 0.446 450 T N -2.174 112.330 114.554 -0.083 0.000 2.946 450 T HA -0.130 4.221 4.350 0.002 0.000 0.271 450 T C 1.569 176.102 174.700 -0.279 0.000 1.104 450 T CA 1.443 63.226 62.100 -0.528 0.000 1.114 450 T CB -0.374 68.234 68.868 -0.433 0.000 0.867 450 T HN 0.582 nan 8.240 nan 0.000 0.513 451 R N 0.055 120.486 120.500 -0.115 0.000 2.317 451 R HA 0.427 4.768 4.340 0.002 0.000 0.208 451 R C 0.214 176.505 176.300 -0.016 0.000 0.914 451 R CA -0.055 55.996 56.100 -0.082 0.000 1.060 451 R CB 0.066 30.306 30.300 -0.099 0.000 1.015 451 R HN 0.389 nan 8.270 nan 0.000 0.498 452 L N 0.441 121.684 121.223 0.033 0.000 2.344 452 L HA 0.328 4.669 4.340 0.002 0.000 0.272 452 L C -1.623 175.282 176.870 0.059 0.000 1.035 452 L CA -2.485 52.414 54.840 0.098 0.000 0.807 452 L CB 1.249 43.459 42.059 0.252 0.000 1.237 452 L HN -0.271 nan 8.230 nan 0.000 0.442 453 P HA -0.220 nan 4.420 nan 0.000 0.217 453 P C 1.223 178.558 177.300 0.059 0.000 1.148 453 P CA 1.393 64.532 63.100 0.065 0.000 0.834 453 P CB -0.105 31.640 31.700 0.076 0.000 0.783 454 H N -2.745 116.359 119.070 0.057 0.000 2.502 454 H HA -0.031 4.527 4.556 0.002 0.000 0.283 454 H C 0.772 176.123 175.328 0.038 0.000 1.015 454 H CA 0.483 56.553 56.048 0.037 0.000 1.298 454 H CB -1.355 28.420 29.762 0.022 0.000 1.411 454 H HN 0.192 nan 8.280 nan 0.000 0.556 455 H N 3.050 121.622 119.070 -0.830 0.000 2.928 455 H HA 0.017 4.574 4.556 0.002 0.000 0.338 455 H C -1.556 173.640 175.328 -0.220 0.000 1.047 455 H CA -1.362 54.355 56.048 -0.552 0.000 1.435 455 H CB 1.523 31.050 29.762 -0.393 0.000 1.428 455 H HN 0.124 nan 8.280 nan 0.000 0.590 456 P HA -0.178 nan 4.420 nan 0.000 0.217 456 P C 1.045 178.399 177.300 0.091 0.000 1.148 456 P CA 2.255 65.323 63.100 -0.053 0.000 0.828 456 P CB 0.136 31.764 31.700 -0.119 0.000 0.783 457 K N -1.657 118.921 120.400 0.296 0.000 2.525 457 K HA 0.025 4.346 4.320 0.002 0.000 0.192 457 K C 0.626 177.254 176.600 0.047 0.000 1.029 457 K CA 0.979 57.343 56.287 0.128 0.000 1.029 457 K CB -0.462 32.072 32.500 0.058 0.000 0.814 457 K HN -0.000 nan 8.250 nan 0.000 0.503 458 N N 1.912 120.643 118.700 0.051 0.000 2.458 458 N HA 0.065 4.806 4.740 0.002 0.000 0.274 458 N C -0.907 174.608 175.510 0.009 0.000 1.242 458 N CA -0.063 52.993 53.050 0.009 0.000 0.904 458 N CB 0.622 39.107 38.487 -0.004 0.000 1.206 458 N HN 0.592 nan 8.380 nan 0.000 0.510 459 Q N 0.000 119.807 119.800 0.011 0.000 2.315 459 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 459 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 459 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 459 Q HN 0.000 nan 8.270 nan 0.000 0.481