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 1ix8_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGFYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHA PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.176 176.300 -0.207 0.000 1.140 5 M CA 0.000 55.096 55.300 -0.339 0.000 0.988 5 M CB 0.000 32.194 32.600 -0.677 0.000 1.302 6 F N 1.169 121.119 119.950 -0.000 0.000 2.727 6 F HA 0.389 4.925 4.527 0.015 0.000 0.302 6 F C 1.667 177.466 175.800 -0.001 0.000 1.097 6 F CA 0.053 58.053 58.000 -0.001 0.000 1.330 6 F CB -0.636 38.364 39.000 -0.000 0.000 1.084 6 F HN 0.092 nan 8.300 nan 0.000 0.578 7 E N 0.504 120.762 120.200 0.097 0.000 2.333 7 E HA -0.210 4.149 4.350 0.015 0.000 0.200 7 E C 0.937 177.571 176.600 0.056 0.000 1.010 7 E CA 0.879 57.316 56.400 0.063 0.000 0.841 7 E CB -0.383 29.326 29.700 0.015 0.000 0.757 7 E HN 0.524 nan 8.360 nan 0.000 0.508 8 N N -0.037 118.698 118.700 0.058 0.000 2.238 8 N HA 0.148 4.896 4.740 0.015 0.000 0.235 8 N C -0.278 175.262 175.510 0.050 0.000 1.209 8 N CA -0.127 52.949 53.050 0.043 0.000 0.879 8 N CB 0.826 39.329 38.487 0.027 0.000 1.136 8 N HN 0.026 nan 8.380 nan 0.000 0.517 9 I N 1.405 122.020 120.570 0.074 0.000 2.533 9 I HA -0.051 4.128 4.170 0.015 0.000 0.284 9 I C 0.985 177.122 176.117 0.034 0.000 1.109 9 I CA 0.547 61.883 61.300 0.061 0.000 1.412 9 I CB 1.073 39.120 38.000 0.078 0.000 1.396 9 I HN -0.076 nan 8.210 nan 0.000 0.543 10 T N 5.948 120.515 114.554 0.022 0.000 2.910 10 T HA 0.467 4.826 4.350 0.015 0.000 0.293 10 T C 0.248 174.950 174.700 0.004 0.000 1.015 10 T CA -0.678 61.429 62.100 0.012 0.000 1.094 10 T CB 0.670 69.542 68.868 0.008 0.000 0.968 10 T HN 0.674 nan 8.240 nan 0.000 0.521 11 A N 3.110 125.930 122.820 0.001 0.000 2.445 11 A HA 0.614 4.943 4.320 0.015 0.000 0.242 11 A C 0.751 178.329 177.584 -0.010 0.000 1.075 11 A CA -0.128 51.905 52.037 -0.006 0.000 0.777 11 A CB -0.308 18.689 19.000 -0.005 0.000 1.013 11 A HN 1.207 nan 8.150 nan 0.000 0.493 12 A N 2.762 125.572 122.820 -0.017 0.000 2.351 12 A HA 0.599 4.927 4.320 0.015 0.000 0.257 12 A C -1.776 175.797 177.584 -0.019 0.000 1.087 12 A CA -1.180 50.845 52.037 -0.020 0.000 0.798 12 A CB -0.657 18.327 19.000 -0.027 0.000 1.033 12 A HN 0.766 nan 8.150 nan 0.000 0.488 13 P HA 0.311 nan 4.420 nan 0.000 0.268 13 P C -0.159 177.129 177.300 -0.019 0.000 1.204 13 P CA 0.116 63.205 63.100 -0.019 0.000 0.768 13 P CB 0.456 32.142 31.700 -0.024 0.000 0.842 14 A N 2.679 125.491 122.820 -0.012 0.000 2.520 14 A HA 0.041 4.369 4.320 0.015 0.000 0.245 14 A C 0.489 178.066 177.584 -0.012 0.000 1.072 14 A CA -0.126 51.907 52.037 -0.008 0.000 0.761 14 A CB -0.325 18.675 19.000 0.001 0.000 1.004 14 A HN 0.541 nan 8.150 nan 0.000 0.499 15 D N 4.198 124.590 120.400 -0.014 0.000 2.346 15 D HA 0.140 4.789 4.640 0.015 0.000 0.260 15 D C -0.941 175.356 176.300 -0.005 0.000 1.252 15 D CA -1.621 52.367 54.000 -0.020 0.000 0.895 15 D CB 1.029 41.816 40.800 -0.021 0.000 1.097 15 D HN 0.310 nan 8.370 nan 0.000 0.489 16 P HA -0.196 nan 4.420 nan 0.000 0.216 16 P C 1.781 179.095 177.300 0.022 0.000 1.150 16 P CA 1.009 64.115 63.100 0.010 0.000 0.843 16 P CB 0.105 31.807 31.700 0.003 0.000 0.787 17 I N -3.329 117.249 120.570 0.012 0.000 2.439 17 I HA -0.125 4.054 4.170 0.015 0.000 0.251 17 I C 2.362 178.498 176.117 0.031 0.000 1.139 17 I CA 1.083 62.396 61.300 0.022 0.000 1.438 17 I CB -0.738 37.271 38.000 0.014 0.000 1.085 17 I HN -0.215 nan 8.210 nan 0.000 0.427 18 L N 1.406 122.645 121.223 0.027 0.000 2.093 18 L HA -0.026 4.323 4.340 0.015 0.000 0.208 18 L C 2.756 179.650 176.870 0.041 0.000 1.085 18 L CA 1.425 56.284 54.840 0.032 0.000 0.755 18 L CB -1.063 41.008 42.059 0.021 0.000 0.904 18 L HN 0.461 nan 8.230 nan 0.000 0.435 19 G N -0.218 108.607 108.800 0.041 0.000 2.422 19 G HA2 -0.216 3.752 3.960 0.015 0.000 0.218 19 G HA3 -0.216 3.752 3.960 0.015 0.000 0.218 19 G C 1.646 176.598 174.900 0.087 0.000 1.146 19 G CA 0.348 45.481 45.100 0.055 0.000 0.769 19 G HN 0.194 nan 8.290 nan 0.000 0.547 20 L N 0.433 121.713 121.223 0.094 0.000 2.017 20 L HA -0.076 4.273 4.340 0.015 0.000 0.208 20 L C 3.438 180.374 176.870 0.110 0.000 1.073 20 L CA 1.159 56.087 54.840 0.146 0.000 0.745 20 L CB -0.443 41.691 42.059 0.124 0.000 0.894 20 L HN 0.334 nan 8.230 nan 0.000 0.432 21 A N 0.025 122.881 122.820 0.060 0.000 1.903 21 A HA -0.308 4.021 4.320 0.015 0.000 0.219 21 A C 1.841 179.477 177.584 0.087 0.000 1.191 21 A CA 2.376 54.448 52.037 0.058 0.000 0.638 21 A CB -0.694 18.339 19.000 0.054 0.000 0.823 21 A HN 0.450 nan 8.150 nan 0.000 0.451 22 D N -0.013 120.432 120.400 0.074 0.000 2.084 22 D HA -0.112 4.537 4.640 0.015 0.000 0.194 22 D C 1.982 178.325 176.300 0.072 0.000 0.990 22 D CA 1.263 55.300 54.000 0.063 0.000 0.826 22 D CB -0.545 40.287 40.800 0.053 0.000 0.971 22 D HN 0.468 nan 8.370 nan 0.000 0.453 23 L N -0.162 121.133 121.223 0.120 0.000 2.081 23 L HA -0.187 4.162 4.340 0.015 0.000 0.212 23 L C 2.396 179.334 176.870 0.113 0.000 1.080 23 L CA 0.767 55.717 54.840 0.183 0.000 0.754 23 L CB -0.411 41.852 42.059 0.339 0.000 0.893 23 L HN -0.033 nan 8.230 nan 0.000 0.433 24 F N 0.890 120.670 119.950 -0.283 0.000 2.113 24 F HA -0.172 4.363 4.527 0.014 0.000 0.297 24 F C 2.706 178.342 175.800 -0.273 0.000 1.103 24 F CA 1.408 59.012 58.000 -0.661 0.000 1.248 24 F CB -0.213 38.367 39.000 -0.700 0.000 0.999 24 F HN -0.130 nan 8.300 nan 0.000 0.475 25 R N 0.104 120.539 120.500 -0.108 0.000 2.080 25 R HA -0.118 4.231 4.340 0.015 0.000 0.236 25 R C 2.182 178.397 176.300 -0.142 0.000 1.137 25 R CA 1.409 57.431 56.100 -0.129 0.000 0.943 25 R CB -1.032 29.255 30.300 -0.022 0.000 0.846 25 R HN 0.316 nan 8.270 nan 0.000 0.431 26 A N 1.164 123.942 122.820 -0.071 0.000 2.255 26 A HA -0.078 4.250 4.320 0.015 0.000 0.206 26 A C -0.058 177.499 177.584 -0.044 0.000 1.193 26 A CA 0.273 52.285 52.037 -0.040 0.000 0.794 26 A CB -0.360 18.642 19.000 0.004 0.000 0.794 26 A HN 0.189 nan 8.150 nan 0.000 0.481 27 D N 0.489 120.825 120.400 -0.106 0.000 2.365 27 D HA 0.154 4.803 4.640 0.015 0.000 0.237 27 D C 1.548 177.787 176.300 -0.101 0.000 1.190 27 D CA -0.046 53.913 54.000 -0.068 0.000 0.867 27 D CB 0.703 41.466 40.800 -0.062 0.000 1.050 27 D HN 0.379 nan 8.370 nan 0.000 0.491 28 E N 4.084 124.256 120.200 -0.048 0.000 2.204 28 E HA -0.187 4.171 4.350 0.015 0.000 0.195 28 E C 0.103 176.677 176.600 -0.043 0.000 0.990 28 E CA 0.630 57.003 56.400 -0.046 0.000 0.821 28 E CB -0.111 29.575 29.700 -0.024 0.000 0.750 28 E HN 0.459 nan 8.360 nan 0.000 0.477 29 R N 1.915 122.399 120.500 -0.027 0.000 2.522 29 R HA 0.060 4.408 4.340 0.015 0.000 0.284 29 R C -1.523 174.762 176.300 -0.026 0.000 1.032 29 R CA -0.887 55.208 56.100 -0.008 0.000 1.049 29 R CB 0.292 30.608 30.300 0.028 0.000 0.956 29 R HN 0.079 nan 8.270 nan 0.000 0.422 30 P HA -0.073 nan 4.420 nan 0.000 0.215 30 P C 0.881 178.189 177.300 0.013 0.000 1.157 30 P CA 0.908 64.002 63.100 -0.010 0.000 0.859 30 P CB 0.188 31.889 31.700 0.002 0.000 0.786 31 G N 0.624 109.450 108.800 0.043 0.000 3.295 31 G HA2 -0.031 3.938 3.960 0.015 0.000 0.231 31 G HA3 -0.031 3.938 3.960 0.015 0.000 0.231 31 G C 0.135 175.106 174.900 0.117 0.000 1.277 31 G CA -0.358 44.786 45.100 0.072 0.000 1.013 31 G HN 0.363 nan 8.290 nan 0.000 0.509 32 K N 0.116 120.586 120.400 0.117 0.000 2.382 32 K HA 0.457 4.786 4.320 0.015 0.000 0.275 32 K C -0.583 176.228 176.600 0.352 0.000 1.009 32 K CA -0.155 56.275 56.287 0.239 0.000 0.970 32 K CB 1.242 33.806 32.500 0.106 0.000 0.934 32 K HN 0.041 nan 8.250 nan 0.000 0.479 33 I N 1.636 122.464 120.570 0.430 0.000 2.569 33 I HA 0.203 4.382 4.170 0.015 0.000 0.296 33 I C -0.749 175.469 176.117 0.169 0.000 1.028 33 I CA -1.158 60.304 61.300 0.270 0.000 1.082 33 I CB 2.028 40.113 38.000 0.143 0.000 1.264 33 I HN 0.687 nan 8.210 nan 0.000 0.429 34 N N 5.993 124.581 118.700 -0.187 0.000 2.483 34 N HA 0.423 5.172 4.740 0.015 0.000 0.267 34 N C -0.510 174.818 175.510 -0.304 0.000 0.998 34 N CA -0.388 52.340 53.050 -0.538 0.000 0.918 34 N CB 1.417 39.127 38.487 -1.296 0.000 1.215 34 N HN 0.605 nan 8.380 nan 0.000 0.500 35 L N 1.644 122.761 121.223 -0.177 0.000 2.728 35 L HA 0.433 4.782 4.340 0.015 0.000 0.238 35 L C 1.386 178.190 176.870 -0.109 0.000 1.143 35 L CA -0.122 54.629 54.840 -0.149 0.000 0.937 35 L CB 0.840 42.839 42.059 -0.100 0.000 1.225 35 L HN 0.559 nan 8.230 nan 0.000 0.507 36 G N 0.148 108.873 108.800 -0.126 0.000 4.098 36 G HA2 0.231 4.200 3.960 0.015 0.000 0.300 36 G HA3 0.231 4.200 3.960 0.015 0.000 0.300 36 G C 1.145 175.978 174.900 -0.112 0.000 1.187 36 G CA -0.246 44.817 45.100 -0.062 0.000 0.964 36 G HN 0.302 nan 8.290 nan 0.000 0.559 37 I N -2.353 118.073 120.570 -0.241 0.000 2.162 37 I HA 0.275 4.454 4.170 0.015 0.000 0.238 37 I C 1.851 177.788 176.117 -0.300 0.000 1.076 37 I CA 1.012 62.056 61.300 -0.426 0.000 1.353 37 I CB -0.185 37.227 38.000 -0.980 0.000 1.063 37 I HN 0.252 nan 8.210 nan 0.000 0.408 38 G N 1.183 109.892 108.800 -0.152 0.000 2.159 38 G HA2 -0.210 3.759 3.960 0.015 0.000 0.227 38 G HA3 -0.210 3.759 3.960 0.015 0.000 0.227 38 G C -0.003 175.049 174.900 0.254 0.000 0.986 38 G CA 0.143 45.385 45.100 0.236 0.000 0.651 38 G HN 0.710 nan 8.290 nan 0.000 0.523 39 F N -2.268 117.726 119.950 0.073 0.000 2.754 39 F HA 0.814 5.352 4.527 0.018 0.000 0.320 39 F C -0.327 175.505 175.800 0.052 0.000 1.156 39 F CA -3.022 54.993 58.000 0.025 0.000 0.950 39 F CB 0.561 39.350 39.000 -0.352 0.000 1.388 39 F HN 0.106 nan 8.300 nan 0.000 0.485 40 Y N 1.527 122.048 120.300 0.368 0.000 2.307 40 Y HA 0.646 5.204 4.550 0.013 0.000 0.324 40 Y C -0.721 175.353 175.900 0.290 0.000 1.238 40 Y CA -0.511 57.732 58.100 0.238 0.000 1.280 40 Y CB 1.013 39.663 38.460 0.318 0.000 1.248 40 Y HN 0.610 nan 8.280 nan 0.000 0.508 41 K N 3.972 123.913 120.400 -0.765 0.000 2.523 41 K HA 0.223 4.552 4.320 0.015 0.000 0.257 41 K C -1.391 174.731 176.600 -0.798 0.000 0.932 41 K CA -1.009 54.989 56.287 -0.482 0.000 0.812 41 K CB 1.738 34.101 32.500 -0.229 0.000 1.326 41 K HN 0.750 nan 8.250 nan 0.000 0.433 42 D N 0.558 120.759 120.400 -0.332 0.000 2.478 42 D HA 0.039 4.688 4.640 0.015 0.000 0.274 42 D C 0.729 176.969 176.300 -0.101 0.000 1.234 42 D CA -0.221 53.686 54.000 -0.155 0.000 1.069 42 D CB 0.460 41.300 40.800 0.067 0.000 1.113 42 D HN 0.373 nan 8.370 nan 0.000 0.571 43 E N -1.043 119.140 120.200 -0.027 0.000 2.267 43 E HA -0.113 4.246 4.350 0.015 0.000 0.197 43 E C 1.291 177.883 176.600 -0.013 0.000 0.998 43 E CA 1.342 57.731 56.400 -0.018 0.000 0.830 43 E CB -0.432 29.272 29.700 0.006 0.000 0.751 43 E HN 0.541 nan 8.360 nan 0.000 0.491 44 T N -0.688 113.863 114.554 -0.005 0.000 3.107 44 T HA 0.224 4.583 4.350 0.015 0.000 0.249 44 T C 1.171 175.874 174.700 0.004 0.000 1.096 44 T CA 0.516 62.620 62.100 0.007 0.000 1.012 44 T CB 0.486 69.366 68.868 0.020 0.000 0.977 44 T HN 0.337 nan 8.240 nan 0.000 0.527 45 G N 1.611 110.399 108.800 -0.020 0.000 2.225 45 G HA2 -0.233 3.736 3.960 0.015 0.000 0.264 45 G HA3 -0.233 3.736 3.960 0.015 0.000 0.264 45 G C -0.151 174.761 174.900 0.020 0.000 1.060 45 G CA 0.064 45.155 45.100 -0.016 0.000 0.833 45 G HN 0.482 nan 8.290 nan 0.000 0.498 46 K N -0.596 119.815 120.400 0.019 0.000 2.395 46 K HA 0.792 5.121 4.320 0.015 0.000 0.247 46 K C -0.056 176.594 176.600 0.084 0.000 0.973 46 K CA -0.436 55.884 56.287 0.055 0.000 0.828 46 K CB 1.514 34.046 32.500 0.052 0.000 1.272 46 K HN -0.006 nan 8.250 nan 0.000 0.439 47 T N 3.284 117.902 114.554 0.107 0.000 3.331 47 T HA 0.354 4.713 4.350 0.015 0.000 0.381 47 T C -2.389 172.408 174.700 0.161 0.000 1.656 47 T CA -1.262 60.944 62.100 0.177 0.000 1.453 47 T CB 0.413 69.350 68.868 0.116 0.000 1.066 47 T HN 0.393 nan 8.240 nan 0.000 0.655 48 P HA 0.250 nan 4.420 nan 0.000 0.270 48 P C -0.176 177.216 177.300 0.152 0.000 1.223 48 P CA -0.726 62.455 63.100 0.135 0.000 0.785 48 P CB 0.512 32.287 31.700 0.125 0.000 0.923 49 V N 3.023 123.009 119.914 0.119 0.000 2.461 49 V HA 0.201 4.330 4.120 0.015 0.000 0.275 49 V C -0.074 176.087 176.094 0.112 0.000 1.047 49 V CA -0.606 61.766 62.300 0.120 0.000 0.955 49 V CB -0.499 31.383 31.823 0.099 0.000 0.988 49 V HN 0.318 nan 8.190 nan 0.000 0.471 50 L N 5.608 126.903 121.223 0.121 0.000 2.529 50 L HA 0.044 4.393 4.340 0.015 0.000 0.287 50 L C 1.923 178.846 176.870 0.088 0.000 1.241 50 L CA 0.419 55.324 54.840 0.108 0.000 0.857 50 L CB 0.005 42.139 42.059 0.125 0.000 1.113 50 L HN 0.810 nan 8.230 nan 0.000 0.504 51 T N -0.284 114.314 114.554 0.074 0.000 2.788 51 T HA -0.150 4.209 4.350 0.015 0.000 0.268 51 T C 1.911 176.647 174.700 0.061 0.000 1.044 51 T CA 1.654 63.789 62.100 0.059 0.000 1.139 51 T CB -0.078 68.817 68.868 0.045 0.000 0.867 51 T HN 0.876 nan 8.240 nan 0.000 0.454 52 S N 1.821 117.567 115.700 0.076 0.000 2.383 52 S HA -0.098 4.381 4.470 0.015 0.000 0.227 52 S C 2.328 176.966 174.600 0.063 0.000 1.026 52 S CA 1.132 59.379 58.200 0.077 0.000 0.981 52 S CB -0.973 62.304 63.200 0.129 0.000 0.818 52 S HN 0.488 nan 8.310 nan 0.000 0.472 53 V N 0.282 120.242 119.914 0.076 0.000 2.488 53 V HA 0.033 4.162 4.120 0.015 0.000 0.246 53 V C 2.276 178.397 176.094 0.045 0.000 1.046 53 V CA 1.377 63.709 62.300 0.052 0.000 1.053 53 V CB -0.699 31.165 31.823 0.068 0.000 0.679 53 V HN 0.183 nan 8.190 nan 0.000 0.458 54 K N 0.936 121.371 120.400 0.059 0.000 2.057 54 K HA -0.133 4.196 4.320 0.015 0.000 0.207 54 K C 2.207 178.841 176.600 0.055 0.000 1.049 54 K CA 1.995 58.317 56.287 0.058 0.000 0.931 54 K CB -0.391 32.143 32.500 0.056 0.000 0.714 54 K HN 0.580 nan 8.250 nan 0.000 0.440 55 K N 0.240 120.669 120.400 0.050 0.000 2.026 55 K HA -0.079 4.250 4.320 0.015 0.000 0.208 55 K C 2.190 178.830 176.600 0.067 0.000 1.048 55 K CA 1.289 57.607 56.287 0.051 0.000 0.929 55 K CB -0.177 32.343 32.500 0.034 0.000 0.713 55 K HN 0.091 nan 8.250 nan 0.000 0.439 56 A N 1.695 124.540 122.820 0.043 0.000 1.933 56 A HA -0.213 4.116 4.320 0.015 0.000 0.218 56 A C 1.855 179.491 177.584 0.085 0.000 1.175 56 A CA 1.529 53.596 52.037 0.049 0.000 0.628 56 A CB -0.371 18.616 19.000 -0.022 0.000 0.814 56 A HN 0.310 nan 8.150 nan 0.000 0.444 57 E N -1.096 119.135 120.200 0.051 0.000 2.150 57 E HA -0.221 4.138 4.350 0.015 0.000 0.193 57 E C 2.168 178.819 176.600 0.085 0.000 0.985 57 E CA 1.230 57.672 56.400 0.071 0.000 0.814 57 E CB -0.072 29.690 29.700 0.104 0.000 0.752 57 E HN 0.732 nan 8.360 nan 0.000 0.466 58 Q N 0.121 119.973 119.800 0.087 0.000 2.123 58 Q HA -0.191 4.158 4.340 0.015 0.000 0.199 58 Q C 1.812 177.859 176.000 0.077 0.000 0.966 58 Q CA 1.204 57.050 55.803 0.071 0.000 0.845 58 Q CB -0.332 28.448 28.738 0.071 0.000 0.907 58 Q HN 0.349 nan 8.270 nan 0.000 0.439 59 Y N 0.257 120.554 120.300 -0.004 0.000 2.145 59 Y HA -0.196 4.362 4.550 0.012 0.000 0.286 59 Y C 1.586 177.479 175.900 -0.012 0.000 1.145 59 Y CA 1.831 59.924 58.100 -0.011 0.000 1.148 59 Y CB -0.225 38.223 38.460 -0.020 0.000 0.981 59 Y HN 0.149 nan 8.280 nan 0.000 0.507 60 L N -0.838 120.344 121.223 -0.068 0.000 2.046 60 L HA -0.205 4.144 4.340 0.015 0.000 0.208 60 L C 2.425 179.222 176.870 -0.121 0.000 1.077 60 L CA 1.113 55.876 54.840 -0.129 0.000 0.747 60 L CB -0.809 41.245 42.059 -0.008 0.000 0.896 60 L HN 0.311 nan 8.230 nan 0.000 0.432 61 L N 0.178 121.369 121.223 -0.053 0.000 2.079 61 L HA -0.221 4.128 4.340 0.015 0.000 0.210 61 L C 2.253 179.074 176.870 -0.083 0.000 1.081 61 L CA 1.862 56.676 54.840 -0.044 0.000 0.752 61 L CB -0.460 41.592 42.059 -0.011 0.000 0.896 61 L HN 0.242 nan 8.230 nan 0.000 0.433 62 E N -1.406 118.721 120.200 -0.121 0.000 2.385 62 E HA -0.045 4.313 4.350 0.015 0.000 0.194 62 E C 1.168 177.655 176.600 -0.188 0.000 1.013 62 E CA 0.737 57.060 56.400 -0.129 0.000 0.866 62 E CB 0.062 29.701 29.700 -0.100 0.000 0.832 62 E HN 0.591 nan 8.360 nan 0.000 0.500 63 N N -0.080 118.443 118.700 -0.294 0.000 2.227 63 N HA 0.046 4.795 4.740 0.015 0.000 0.196 63 N C 0.003 175.397 175.510 -0.193 0.000 1.142 63 N CA -0.044 52.825 53.050 -0.302 0.000 0.887 63 N CB 0.821 38.971 38.487 -0.561 0.000 1.022 63 N HN 0.017 nan 8.380 nan 0.000 0.500 67 T N 0.310 114.837 114.554 -0.046 0.000 2.840 67 T HA 0.572 4.931 4.350 0.015 0.000 0.317 67 T C -1.489 173.177 174.700 -0.056 0.000 1.401 67 T CA -0.597 61.474 62.100 -0.049 0.000 1.028 67 T CB 1.836 70.680 68.868 -0.040 0.000 1.317 67 T HN -0.042 nan 8.240 nan 0.000 0.495 68 K N 2.346 122.701 120.400 -0.074 0.000 2.646 68 K HA 0.255 4.583 4.320 0.015 0.000 0.206 68 K C 0.244 176.764 176.600 -0.133 0.000 1.069 68 K CA -0.328 55.905 56.287 -0.090 0.000 1.067 68 K CB -0.014 32.427 32.500 -0.098 0.000 0.807 68 K HN 0.539 nan 8.250 nan 0.000 0.482 69 N N 0.337 118.970 118.700 -0.111 0.000 2.416 69 N HA -0.043 4.706 4.740 0.015 0.000 0.246 69 N C -0.535 174.928 175.510 -0.079 0.000 1.260 69 N CA 0.040 53.010 53.050 -0.133 0.000 0.897 69 N CB 0.349 38.808 38.487 -0.046 0.000 1.110 69 N HN -0.057 nan 8.380 nan 0.000 0.439 70 Y N 1.218 121.517 120.300 -0.003 0.000 2.805 70 Y HA -0.039 4.522 4.550 0.018 0.000 0.337 70 Y C 0.746 176.646 175.900 0.001 0.000 1.252 70 Y CA 0.266 58.367 58.100 0.001 0.000 1.515 70 Y CB 0.143 38.605 38.460 0.004 0.000 1.305 70 Y HN 0.261 nan 8.280 nan 0.000 0.600 71 L N 2.012 123.347 121.223 0.186 0.000 2.454 71 L HA 0.462 4.811 4.340 0.015 0.000 0.256 71 L C 1.207 178.134 176.870 0.095 0.000 1.136 71 L CA -0.628 54.272 54.840 0.101 0.000 0.804 71 L CB 0.377 42.474 42.059 0.064 0.000 1.181 71 L HN 0.814 nan 8.230 nan 0.000 0.469 72 G N -0.226 108.615 108.800 0.067 0.000 2.634 72 G HA2 0.190 4.159 3.960 0.015 0.000 0.255 72 G HA3 0.190 4.159 3.960 0.015 0.000 0.255 72 G C 1.037 175.962 174.900 0.041 0.000 1.205 72 G CA -0.600 44.529 45.100 0.048 0.000 0.884 72 G HN 0.470 nan 8.290 nan 0.000 0.549 73 I N 0.931 121.504 120.570 0.004 0.000 2.194 73 I HA -0.159 4.020 4.170 0.015 0.000 0.246 73 I C 2.246 178.383 176.117 0.032 0.000 1.093 73 I CA 1.684 62.969 61.300 -0.024 0.000 1.355 73 I CB -0.806 37.135 38.000 -0.099 0.000 1.046 73 I HN 0.632 nan 8.210 nan 0.000 0.413 74 D N 0.131 120.578 120.400 0.077 0.000 2.340 74 D HA 0.189 4.838 4.640 0.015 0.000 0.220 74 D C 1.237 177.641 176.300 0.173 0.000 1.039 74 D CA 0.820 54.928 54.000 0.181 0.000 0.866 74 D CB -0.116 40.900 40.800 0.361 0.000 0.913 74 D HN 0.393 nan 8.370 nan 0.000 0.523 75 G N 0.837 109.705 108.800 0.113 0.000 2.584 75 G HA2 -0.237 3.732 3.960 0.015 0.000 0.229 75 G HA3 -0.237 3.732 3.960 0.015 0.000 0.229 75 G C -0.351 174.591 174.900 0.069 0.000 1.320 75 G CA -0.322 44.820 45.100 0.069 0.000 0.891 75 G HN 0.314 nan 8.290 nan 0.000 0.573 76 I N 2.507 123.096 120.570 0.032 0.000 2.533 76 I HA 0.150 4.329 4.170 0.015 0.000 0.284 76 I C -0.948 175.240 176.117 0.118 0.000 1.109 76 I CA -1.299 60.031 61.300 0.050 0.000 1.412 76 I CB 1.348 39.349 38.000 0.001 0.000 1.396 76 I HN 0.305 nan 8.210 nan 0.000 0.543 77 P HA -0.156 nan 4.420 nan 0.000 0.216 77 P C 1.277 178.616 177.300 0.065 0.000 1.153 77 P CA 1.079 64.225 63.100 0.076 0.000 0.848 77 P CB 0.190 31.921 31.700 0.053 0.000 0.787 78 E N -1.462 118.772 120.200 0.056 0.000 2.077 78 E HA -0.188 4.171 4.350 0.015 0.000 0.193 78 E C 1.856 178.474 176.600 0.030 0.000 0.989 78 E CA 0.919 57.336 56.400 0.028 0.000 0.800 78 E CB -0.614 29.095 29.700 0.015 0.000 0.746 78 E HN 0.215 nan 8.360 nan 0.000 0.452 79 F N 1.193 121.090 119.950 -0.088 0.000 2.095 79 F HA -0.168 4.369 4.527 0.015 0.000 0.298 79 F C 2.157 177.912 175.800 -0.074 0.000 1.104 79 F CA 2.016 59.940 58.000 -0.126 0.000 1.232 79 F CB -0.634 38.284 39.000 -0.136 0.000 0.987 79 F HN -0.032 nan 8.300 nan 0.000 0.475 80 G N 0.916 109.738 108.800 0.036 0.000 2.421 80 G HA2 -0.314 3.655 3.960 0.015 0.000 0.216 80 G HA3 -0.314 3.655 3.960 0.015 0.000 0.216 80 G C 1.860 176.691 174.900 -0.116 0.000 1.171 80 G CA 0.847 45.915 45.100 -0.053 0.000 0.775 80 G HN 0.371 nan 8.290 nan 0.000 0.543 81 R N 0.572 121.030 120.500 -0.070 0.000 2.083 81 R HA -0.102 4.247 4.340 0.015 0.000 0.237 81 R C 2.377 178.619 176.300 -0.097 0.000 1.137 81 R CA 2.041 58.105 56.100 -0.061 0.000 0.951 81 R CB -1.410 28.869 30.300 -0.034 0.000 0.851 81 R HN 0.342 nan 8.270 nan 0.000 0.434 82 C N 0.836 120.048 119.300 -0.147 0.000 2.429 82 C HA -0.066 4.402 4.460 0.015 0.000 0.277 82 C C 3.079 177.946 174.990 -0.206 0.000 1.262 82 C CA 1.634 60.550 59.018 -0.171 0.000 1.733 82 C CB -1.162 26.450 27.740 -0.213 0.000 2.010 82 C HN 0.775 nan 8.230 nan 0.000 0.483 83 T N -0.802 113.564 114.554 -0.313 0.000 2.857 83 T HA -0.189 4.170 4.350 0.015 0.000 0.266 83 T C 1.683 176.241 174.700 -0.238 0.000 1.048 83 T CA 1.498 63.437 62.100 -0.268 0.000 1.139 83 T CB -0.405 68.251 68.868 -0.352 0.000 0.874 83 T HN 0.665 nan 8.240 nan 0.000 0.455 84 Q N 0.509 120.202 119.800 -0.178 0.000 2.084 84 Q HA -0.107 4.242 4.340 0.015 0.000 0.202 84 Q C 2.474 178.418 176.000 -0.094 0.000 0.978 84 Q CA 1.794 57.529 55.803 -0.113 0.000 0.844 84 Q CB -0.129 28.642 28.738 0.055 0.000 0.898 84 Q HN 0.724 nan 8.270 nan 0.000 0.426 85 E N 0.539 120.702 120.200 -0.062 0.000 2.106 85 E HA -0.126 4.232 4.350 0.015 0.000 0.192 85 E C 2.063 178.622 176.600 -0.069 0.000 0.984 85 E CA 0.517 56.900 56.400 -0.028 0.000 0.806 85 E CB -0.006 29.682 29.700 -0.020 0.000 0.750 85 E HN 0.296 nan 8.360 nan 0.000 0.458 86 L N 0.507 121.666 121.223 -0.107 0.000 2.083 86 L HA -0.210 4.139 4.340 0.015 0.000 0.209 86 L C 2.158 178.911 176.870 -0.195 0.000 1.083 86 L CA 0.634 55.410 54.840 -0.106 0.000 0.752 86 L CB -0.042 41.970 42.059 -0.078 0.000 0.899 86 L HN 0.196 nan 8.230 nan 0.000 0.433 87 L N -1.481 119.534 121.223 -0.347 0.000 2.049 87 L HA -0.109 4.240 4.340 0.015 0.000 0.203 87 L C 1.786 178.352 176.870 -0.507 0.000 1.074 87 L CA 1.879 56.387 54.840 -0.553 0.000 0.749 87 L CB -0.646 40.803 42.059 -1.016 0.000 0.907 87 L HN 0.089 nan 8.230 nan 0.000 0.439 88 F N -0.687 119.247 119.950 -0.028 0.000 2.695 88 F HA 0.569 5.106 4.527 0.016 0.000 0.303 88 F C 1.162 176.949 175.800 -0.023 0.000 1.091 88 F CA -0.109 57.874 58.000 -0.029 0.000 1.300 88 F CB -0.559 38.422 39.000 -0.031 0.000 1.071 88 F HN 0.060 nan 8.300 nan 0.000 0.578 89 G N 0.580 109.436 108.800 0.092 0.000 2.788 89 G HA2 -0.196 3.773 3.960 0.015 0.000 0.686 89 G HA3 -0.196 3.773 3.960 0.015 0.000 0.686 89 G C 0.269 175.204 174.900 0.059 0.000 1.147 89 G CA -0.778 44.359 45.100 0.062 0.000 0.755 89 G HN 0.098 nan 8.290 nan 0.000 0.634 90 K N 0.581 121.000 120.400 0.032 0.000 2.173 90 K HA 0.005 4.334 4.320 0.015 0.000 0.207 90 K C 2.242 178.858 176.600 0.026 0.000 1.046 90 K CA 2.239 58.540 56.287 0.024 0.000 0.929 90 K CB -0.018 32.490 32.500 0.013 0.000 0.720 90 K HN 1.142 nan 8.250 nan 0.000 0.453 91 G N -0.332 108.485 108.800 0.028 0.000 3.993 91 G HA2 0.067 4.036 3.960 0.015 0.000 0.294 91 G HA3 0.067 4.036 3.960 0.015 0.000 0.294 91 G C -0.454 174.460 174.900 0.023 0.000 1.043 91 G CA -0.390 44.723 45.100 0.021 0.000 0.839 91 G HN 0.171 nan 8.290 nan 0.000 0.516 92 S N 0.135 115.859 115.700 0.041 0.000 2.558 92 S HA 0.314 4.793 4.470 0.015 0.000 0.287 92 S C 1.948 176.544 174.600 -0.006 0.000 1.321 92 S CA 0.421 58.639 58.200 0.031 0.000 1.048 92 S CB 0.943 64.192 63.200 0.082 0.000 0.844 92 S HN 0.636 nan 8.310 nan 0.000 0.512 93 A N 4.598 127.401 122.820 -0.028 0.000 1.969 93 A HA 0.001 4.329 4.320 0.015 0.000 0.218 93 A C 1.973 179.515 177.584 -0.071 0.000 1.169 93 A CA 1.220 53.232 52.037 -0.041 0.000 0.635 93 A CB -0.634 18.342 19.000 -0.040 0.000 0.810 93 A HN 0.797 nan 8.150 nan 0.000 0.445 94 L N -0.278 120.869 121.223 -0.127 0.000 2.127 94 L HA -0.169 4.179 4.340 0.015 0.000 0.211 94 L C 2.284 179.079 176.870 -0.126 0.000 1.089 94 L CA 1.495 56.214 54.840 -0.202 0.000 0.757 94 L CB -0.405 41.365 42.059 -0.481 0.000 0.899 94 L HN 0.425 nan 8.230 nan 0.000 0.434 95 I N -1.288 119.246 120.570 -0.059 0.000 2.400 95 I HA -0.156 4.023 4.170 0.015 0.000 0.248 95 I C 1.966 178.072 176.117 -0.019 0.000 1.109 95 I CA 0.564 61.857 61.300 -0.011 0.000 1.425 95 I CB -0.378 37.644 38.000 0.037 0.000 1.094 95 I HN 0.264 nan 8.210 nan 0.000 0.425 96 N N 1.125 119.813 118.700 -0.019 0.000 2.142 96 N HA -0.158 4.591 4.740 0.015 0.000 0.186 96 N C 1.189 176.687 175.510 -0.021 0.000 1.023 96 N CA 1.353 54.394 53.050 -0.016 0.000 0.852 96 N CB -0.361 38.118 38.487 -0.013 0.000 0.998 96 N HN 0.307 nan 8.380 nan 0.000 0.424 97 D N 0.725 121.107 120.400 -0.031 0.000 2.355 97 D HA -0.012 4.637 4.640 0.015 0.000 0.218 97 D C 0.214 176.494 176.300 -0.032 0.000 1.004 97 D CA 0.294 54.275 54.000 -0.030 0.000 0.880 97 D CB 0.054 40.832 40.800 -0.037 0.000 0.911 97 D HN -0.080 nan 8.370 nan 0.000 0.528 98 K N 0.220 120.597 120.400 -0.038 0.000 3.244 98 K HA -0.220 4.109 4.320 0.015 0.000 0.270 98 K C 0.410 176.980 176.600 -0.050 0.000 1.016 98 K CA 0.184 56.446 56.287 -0.041 0.000 0.754 98 K CB -1.465 31.018 32.500 -0.028 0.000 1.326 98 K HN 0.365 nan 8.250 nan 0.000 0.465 99 R N -0.925 119.534 120.500 -0.068 0.000 2.312 99 R HA 0.193 4.542 4.340 0.015 0.000 0.205 99 R C 0.685 176.935 176.300 -0.083 0.000 0.904 99 R CA 0.735 56.794 56.100 -0.068 0.000 1.052 99 R CB 0.663 30.915 30.300 -0.081 0.000 1.014 99 R HN 0.292 nan 8.270 nan 0.000 0.503 100 A N 1.069 123.832 122.820 -0.096 0.000 2.350 100 A HA 0.673 5.001 4.320 0.015 0.000 0.324 100 A C -0.691 176.800 177.584 -0.156 0.000 1.118 100 A CA -0.749 51.235 52.037 -0.088 0.000 0.783 100 A CB 1.187 20.176 19.000 -0.019 0.000 1.236 100 A HN -0.027 nan 8.150 nan 0.000 0.457 101 R N 0.867 121.198 120.500 -0.281 0.000 2.628 101 R HA 0.669 5.018 4.340 0.015 0.000 0.288 101 R C -1.256 174.715 176.300 -0.548 0.000 0.980 101 R CA -0.361 55.364 56.100 -0.625 0.000 0.891 101 R CB 1.876 31.389 30.300 -1.312 0.000 1.188 101 R HN 0.730 nan 8.270 nan 0.000 0.450 102 T N 1.142 115.465 114.554 -0.384 0.000 2.807 102 T HA 0.674 5.033 4.350 0.015 0.000 0.279 102 T C -0.682 174.106 174.700 0.147 0.000 0.993 102 T CA -0.583 61.473 62.100 -0.075 0.000 0.970 102 T CB 1.861 70.719 68.868 -0.017 0.000 0.950 102 T HN 0.588 nan 8.240 nan 0.000 0.441 103 A N 2.948 125.958 122.820 0.317 0.000 2.318 103 A HA 0.610 4.939 4.320 0.015 0.000 0.324 103 A C -0.065 177.697 177.584 0.296 0.000 1.170 103 A CA -0.740 51.529 52.037 0.386 0.000 0.810 103 A CB 0.933 20.160 19.000 0.378 0.000 1.198 103 A HN 0.778 nan 8.150 nan 0.000 0.484 104 Q N 1.721 121.689 119.800 0.280 0.000 2.304 104 Q HA 0.432 4.780 4.340 0.015 0.000 0.260 104 Q C -0.086 176.002 176.000 0.148 0.000 0.965 104 Q CA 0.247 56.187 55.803 0.228 0.000 0.898 104 Q CB 0.528 29.279 28.738 0.021 0.000 1.196 104 Q HN 0.830 nan 8.270 nan 0.000 0.402 105 T N 0.853 115.470 114.554 0.105 0.000 2.916 105 T HA 0.558 4.917 4.350 0.015 0.000 0.292 105 T C -2.710 171.911 174.700 -0.132 0.000 1.064 105 T CA -2.338 59.780 62.100 0.030 0.000 1.011 105 T CB 1.624 70.557 68.868 0.108 0.000 1.152 105 T HN 0.406 nan 8.240 nan 0.000 0.510 106 P HA 0.398 nan 4.420 nan 0.000 0.256 106 P C 0.747 177.972 177.300 -0.126 0.000 1.688 106 P CA 1.042 63.975 63.100 -0.278 0.000 1.162 106 P CB -0.397 31.048 31.700 -0.425 0.000 1.870 107 G N 2.403 111.161 108.800 -0.069 0.000 2.828 107 G HA2 -0.117 3.852 3.960 0.015 0.000 0.463 107 G HA3 -0.117 3.852 3.960 0.015 0.000 0.463 107 G C 1.034 175.921 174.900 -0.021 0.000 1.394 107 G CA -0.488 44.593 45.100 -0.031 0.000 0.862 107 G HN 0.440 nan 8.290 nan 0.000 0.540 108 G N -1.521 107.247 108.800 -0.053 0.000 2.448 108 G HA2 0.131 4.100 3.960 0.015 0.000 0.218 108 G HA3 0.131 4.100 3.960 0.015 0.000 0.218 108 G C 1.793 176.670 174.900 -0.039 0.000 1.135 108 G CA 2.296 47.349 45.100 -0.077 0.000 0.784 108 G HN 1.183 nan 8.290 nan 0.000 0.543 109 T N 0.931 115.483 114.554 -0.005 0.000 2.777 109 T HA -0.014 4.345 4.350 0.015 0.000 0.266 109 T C 2.512 177.256 174.700 0.073 0.000 1.040 109 T CA 1.269 63.431 62.100 0.103 0.000 1.141 109 T CB -0.430 68.556 68.868 0.196 0.000 0.868 109 T HN 0.322 nan 8.240 nan 0.000 0.444 110 G N 0.995 109.819 108.800 0.041 0.000 2.432 110 G HA2 -0.007 3.962 3.960 0.015 0.000 0.219 110 G HA3 -0.007 3.962 3.960 0.015 0.000 0.219 110 G C 1.769 176.725 174.900 0.094 0.000 1.135 110 G CA 0.836 45.966 45.100 0.049 0.000 0.767 110 G HN 0.573 nan 8.290 nan 0.000 0.550 111 A N 0.533 123.401 122.820 0.080 0.000 1.898 111 A HA 0.158 4.487 4.320 0.015 0.000 0.216 111 A C 2.400 180.055 177.584 0.118 0.000 1.181 111 A CA 1.047 53.149 52.037 0.108 0.000 0.620 111 A CB -0.333 18.720 19.000 0.089 0.000 0.819 111 A HN 0.346 nan 8.150 nan 0.000 0.442 112 L N -1.035 120.244 121.223 0.094 0.000 2.046 112 L HA -0.170 4.179 4.340 0.015 0.000 0.208 112 L C 2.751 179.643 176.870 0.037 0.000 1.077 112 L CA 1.672 56.561 54.840 0.081 0.000 0.747 112 L CB -0.397 41.683 42.059 0.035 0.000 0.896 112 L HN 0.389 nan 8.230 nan 0.000 0.432 113 R N 0.676 121.192 120.500 0.027 0.000 2.075 113 R HA -0.140 4.209 4.340 0.015 0.000 0.232 113 R C 2.152 178.516 176.300 0.107 0.000 1.126 113 R CA 2.058 58.179 56.100 0.036 0.000 0.963 113 R CB -0.968 29.358 30.300 0.045 0.000 0.858 113 R HN 0.349 nan 8.270 nan 0.000 0.435 114 V N -0.870 119.129 119.914 0.142 0.000 2.515 114 V HA 0.031 4.160 4.120 0.015 0.000 0.250 114 V C 2.046 178.260 176.094 0.200 0.000 1.058 114 V CA 1.702 64.094 62.300 0.154 0.000 1.064 114 V CB -0.920 30.991 31.823 0.146 0.000 0.675 114 V HN 0.336 nan 8.190 nan 0.000 0.461 115 A N 0.830 123.779 122.820 0.214 0.000 1.877 115 A HA 0.075 4.404 4.320 0.015 0.000 0.216 115 A C 2.580 180.370 177.584 0.344 0.000 1.186 115 A CA 2.443 54.662 52.037 0.303 0.000 0.620 115 A CB -1.271 17.899 19.000 0.284 0.000 0.822 115 A HN 1.036 nan 8.150 nan 0.000 0.443 116 A N 0.198 123.185 122.820 0.277 0.000 1.873 116 A HA -0.250 4.078 4.320 0.015 0.000 0.218 116 A C 1.807 179.508 177.584 0.195 0.000 1.193 116 A CA 2.111 54.309 52.037 0.269 0.000 0.629 116 A CB -0.742 18.376 19.000 0.196 0.000 0.826 116 A HN 0.477 nan 8.150 nan 0.000 0.447 117 D N -1.238 119.263 120.400 0.167 0.000 2.117 117 D HA -0.122 4.527 4.640 0.015 0.000 0.197 117 D C 1.659 178.050 176.300 0.152 0.000 0.987 117 D CA 1.450 55.528 54.000 0.129 0.000 0.829 117 D CB -0.501 40.362 40.800 0.105 0.000 0.961 117 D HN 0.511 nan 8.370 nan 0.000 0.460 118 F N 1.162 121.151 119.950 0.065 0.000 2.102 118 F HA -0.172 4.364 4.527 0.016 0.000 0.298 118 F C 1.953 177.798 175.800 0.074 0.000 1.105 118 F CA 0.889 58.925 58.000 0.061 0.000 1.239 118 F CB -0.308 38.737 39.000 0.074 0.000 0.991 118 F HN -0.142 nan 8.300 nan 0.000 0.474 119 L N 0.985 122.174 121.223 -0.057 0.000 1.994 119 L HA -0.090 4.259 4.340 0.015 0.000 0.208 119 L C 2.768 179.559 176.870 -0.132 0.000 1.071 119 L CA 2.089 56.832 54.840 -0.162 0.000 0.745 119 L CB -1.741 40.374 42.059 0.093 0.000 0.892 119 L HN 0.285 nan 8.230 nan 0.000 0.431 120 A N -1.209 121.596 122.820 -0.024 0.000 1.972 120 A HA -0.160 4.169 4.320 0.015 0.000 0.219 120 A C 2.045 179.604 177.584 -0.042 0.000 1.169 120 A CA 1.490 53.520 52.037 -0.012 0.000 0.635 120 A CB -0.285 18.734 19.000 0.032 0.000 0.810 120 A HN 0.316 nan 8.150 nan 0.000 0.446 121 K N -0.385 119.978 120.400 -0.062 0.000 2.352 121 K HA 0.166 4.495 4.320 0.015 0.000 0.194 121 K C 0.644 177.185 176.600 -0.098 0.000 1.038 121 K CA 0.396 56.650 56.287 -0.055 0.000 1.023 121 K CB -0.086 32.402 32.500 -0.019 0.000 0.840 121 K HN 0.482 nan 8.250 nan 0.000 0.519 122 N N 0.681 119.256 118.700 -0.209 0.000 2.227 122 N HA 0.003 4.751 4.740 0.015 0.000 0.196 122 N C 0.500 175.872 175.510 -0.229 0.000 1.142 122 N CA 0.367 53.270 53.050 -0.245 0.000 0.887 122 N CB 1.320 39.567 38.487 -0.399 0.000 1.022 122 N HN 0.302 nan 8.380 nan 0.000 0.500 123 T N -2.185 112.240 114.554 -0.214 0.000 2.724 123 T HA 0.292 4.651 4.350 0.015 0.000 0.274 123 T C 0.818 175.483 174.700 -0.059 0.000 0.984 123 T CA -0.483 61.541 62.100 -0.126 0.000 1.024 123 T CB 1.367 70.156 68.868 -0.133 0.000 1.320 123 T HN -0.076 nan 8.240 nan 0.000 0.555 124 S N -0.160 115.527 115.700 -0.021 0.000 2.597 124 S HA 0.291 4.770 4.470 0.015 0.000 0.224 124 S C 0.827 175.437 174.600 0.016 0.000 0.955 124 S CA -0.082 58.120 58.200 0.002 0.000 0.933 124 S CB -1.083 62.128 63.200 0.019 0.000 0.788 124 S HN 1.187 nan 8.310 nan 0.000 0.488 125 V N 0.347 120.268 119.914 0.012 0.000 2.715 125 V HA 0.577 4.706 4.120 0.015 0.000 0.299 125 V C -0.411 175.694 176.094 0.017 0.000 1.054 125 V CA -0.397 61.921 62.300 0.030 0.000 1.077 125 V CB 0.745 32.591 31.823 0.038 0.000 0.972 125 V HN 0.203 nan 8.190 nan 0.000 0.484 134 W N 3.817 124.942 121.300 -0.292 0.000 2.335 134 W HA 0.736 5.404 4.660 0.014 0.000 0.307 134 W C -0.140 176.305 176.519 -0.125 0.000 1.117 134 W CA -0.419 56.819 57.345 -0.178 0.000 1.228 134 W CB 1.628 30.965 29.460 -0.205 0.000 1.240 134 W HN 0.383 nan 8.180 nan 0.000 0.468 135 V N 3.692 123.601 119.914 -0.008 0.000 2.715 135 V HA 0.407 4.536 4.120 0.015 0.000 0.310 135 V C 0.287 176.080 176.094 -0.501 0.000 1.054 135 V CA -1.028 61.187 62.300 -0.142 0.000 0.928 135 V CB 1.898 33.653 31.823 -0.114 0.000 1.007 135 V HN 0.571 nan 8.190 nan 0.000 0.437 136 S N 2.961 118.236 115.700 -0.709 0.000 2.593 136 S HA 0.290 4.769 4.470 0.015 0.000 0.269 136 S C -0.249 174.115 174.600 -0.392 0.000 1.334 136 S CA -0.420 57.152 58.200 -1.047 0.000 1.015 136 S CB 0.583 63.369 63.200 -0.690 0.000 0.912 136 S HN 0.786 nan 8.310 nan 0.000 0.541 137 N N 2.003 120.557 118.700 -0.243 0.000 2.483 137 N HA 0.513 5.262 4.740 0.015 0.000 0.267 137 N C -2.745 172.848 175.510 0.138 0.000 0.998 137 N CA -1.941 51.097 53.050 -0.020 0.000 0.918 137 N CB 1.622 40.106 38.487 -0.004 0.000 1.215 137 N HN 0.417 nan 8.380 nan 0.000 0.500 138 P HA 0.328 nan 4.420 nan 0.000 0.279 138 P C -0.768 176.597 177.300 0.109 0.000 1.276 138 P CA -0.408 62.790 63.100 0.163 0.000 0.801 138 P CB 1.406 33.277 31.700 0.285 0.000 1.127 139 S N -1.701 114.051 115.700 0.088 0.000 2.656 139 S HA 0.386 4.865 4.470 0.015 0.000 0.273 139 S C -1.938 172.753 174.600 0.152 0.000 1.168 139 S CA -0.694 57.579 58.200 0.121 0.000 0.817 139 S CB 0.190 63.546 63.200 0.260 0.000 1.146 139 S HN 0.460 nan 8.310 nan 0.000 0.475 140 W N 5.065 126.369 121.300 0.006 0.000 2.591 140 W HA 0.300 4.969 4.660 0.015 0.000 0.330 140 W C -1.555 174.829 176.519 -0.226 0.000 1.435 140 W CA -1.587 55.629 57.345 -0.215 0.000 1.350 140 W CB 0.249 29.461 29.460 -0.413 0.000 1.434 140 W HN 0.539 nan 8.180 nan 0.000 0.553 141 P HA -0.387 nan 4.420 nan 0.000 0.220 141 P C 1.215 178.164 177.300 -0.586 0.000 1.155 141 P CA 2.358 65.197 63.100 -0.435 0.000 0.880 141 P CB 0.156 31.638 31.700 -0.365 0.000 0.790 142 N N -1.039 116.961 118.700 -1.166 0.000 2.520 142 N HA -0.137 4.611 4.740 0.015 0.000 0.185 142 N C 1.692 176.834 175.510 -0.613 0.000 1.068 142 N CA 0.696 53.142 53.050 -1.006 0.000 0.911 142 N CB -0.877 36.751 38.487 -1.431 0.000 0.961 142 N HN 0.339 nan 8.380 nan 0.000 0.446 143 H N 0.174 119.011 119.070 -0.389 0.000 2.265 143 H HA -0.128 4.437 4.556 0.015 0.000 0.293 143 H C 1.821 177.195 175.328 0.077 0.000 1.089 143 H CA 1.743 57.810 56.048 0.031 0.000 1.244 143 H CB 0.215 30.160 29.762 0.304 0.000 1.355 143 H HN 0.197 nan 8.280 nan 0.000 0.485 144 K N 0.471 120.988 120.400 0.196 0.000 2.015 144 K HA -0.181 4.148 4.320 0.015 0.000 0.216 144 K C 2.473 179.115 176.600 0.070 0.000 1.052 144 K CA 1.853 58.230 56.287 0.149 0.000 0.937 144 K CB -0.409 32.115 32.500 0.040 0.000 0.719 144 K HN 0.356 nan 8.250 nan 0.000 0.446 145 S N 1.324 117.000 115.700 -0.039 0.000 2.400 145 S HA -0.121 4.358 4.470 0.015 0.000 0.232 145 S C 2.313 176.869 174.600 -0.074 0.000 1.025 145 S CA 1.481 59.644 58.200 -0.061 0.000 0.993 145 S CB -0.799 62.340 63.200 -0.101 0.000 0.808 145 S HN 0.040 nan 8.310 nan 0.000 0.478 146 V N 1.155 120.976 119.914 -0.155 0.000 2.261 146 V HA -0.128 4.001 4.120 0.015 0.000 0.246 146 V C 2.229 178.196 176.094 -0.212 0.000 1.047 146 V CA 1.824 63.978 62.300 -0.244 0.000 1.015 146 V CB -1.024 30.535 31.823 -0.441 0.000 0.642 146 V HN 0.405 nan 8.190 nan 0.000 0.446 147 F N 0.780 120.757 119.950 0.045 0.000 2.146 147 F HA -0.080 4.456 4.527 0.015 0.000 0.298 147 F C 2.250 178.052 175.800 0.004 0.000 1.096 147 F CA 1.553 59.568 58.000 0.026 0.000 1.275 147 F CB -1.138 37.867 39.000 0.008 0.000 1.008 147 F HN 0.180 nan 8.300 nan 0.000 0.480 148 N N -0.275 118.519 118.700 0.157 0.000 2.244 148 N HA -0.154 4.595 4.740 0.015 0.000 0.183 148 N C 1.865 177.401 175.510 0.043 0.000 1.016 148 N CA 1.212 54.306 53.050 0.074 0.000 0.866 148 N CB -0.174 38.336 38.487 0.037 0.000 0.980 148 N HN 0.255 nan 8.380 nan 0.000 0.430 149 S N 0.148 115.864 115.700 0.027 0.000 2.481 149 S HA 0.096 4.575 4.470 0.015 0.000 0.231 149 S C 1.763 176.380 174.600 0.029 0.000 0.996 149 S CA 0.493 58.702 58.200 0.015 0.000 0.942 149 S CB 0.123 63.321 63.200 -0.002 0.000 0.768 149 S HN 0.289 nan 8.310 nan 0.000 0.520 150 A N 0.690 123.540 122.820 0.050 0.000 2.251 150 A HA 0.602 4.931 4.320 0.015 0.000 0.209 150 A C 1.710 179.329 177.584 0.059 0.000 1.187 150 A CA 0.439 52.514 52.037 0.063 0.000 0.823 150 A CB -0.860 18.199 19.000 0.098 0.000 0.846 150 A HN 1.450 nan 8.150 nan 0.000 0.486 151 G N -1.414 107.417 108.800 0.052 0.000 2.157 151 G HA2 -0.187 3.782 3.960 0.015 0.000 0.239 151 G HA3 -0.187 3.782 3.960 0.015 0.000 0.239 151 G C 0.153 175.074 174.900 0.035 0.000 0.982 151 G CA 0.304 45.425 45.100 0.036 0.000 0.650 151 G HN 0.389 nan 8.290 nan 0.000 0.527 155 V N 2.555 122.356 119.914 -0.187 0.000 2.459 155 V HA 0.575 4.704 4.120 0.015 0.000 0.295 155 V C -0.109 175.761 176.094 -0.373 0.000 1.029 155 V CA -0.702 61.440 62.300 -0.264 0.000 0.874 155 V CB 1.440 33.190 31.823 -0.121 0.000 0.985 155 V HN 0.482 nan 8.190 nan 0.000 0.438 156 R N 2.649 122.786 120.500 -0.605 0.000 2.854 156 R HA 0.688 5.037 4.340 0.015 0.000 0.271 156 R C -0.811 175.201 176.300 -0.479 0.000 0.996 156 R CA -0.777 54.846 56.100 -0.794 0.000 0.961 156 R CB 2.345 31.506 30.300 -1.899 0.000 1.182 156 R HN 0.748 nan 8.270 nan 0.000 0.479 157 E N 1.117 121.178 120.200 -0.233 0.000 2.238 157 E HA 0.330 4.689 4.350 0.015 0.000 0.267 157 E C -1.148 175.606 176.600 0.256 0.000 0.887 157 E CA -0.777 55.612 56.400 -0.019 0.000 0.769 157 E CB 2.195 31.855 29.700 -0.067 0.000 1.187 157 E HN 0.444 nan 8.360 nan 0.000 0.416 158 Y N -0.360 120.071 120.300 0.218 0.000 2.509 158 Y HA 0.768 5.326 4.550 0.014 0.000 0.341 158 Y C -0.153 175.835 175.900 0.147 0.000 1.038 158 Y CA -1.485 56.726 58.100 0.184 0.000 1.089 158 Y CB 0.739 39.257 38.460 0.097 0.000 1.241 158 Y HN 0.504 nan 8.280 nan 0.000 0.468 159 A N 2.067 125.050 122.820 0.272 0.000 2.425 159 A HA 0.339 4.668 4.320 0.015 0.000 0.242 159 A C -0.679 177.094 177.584 0.316 0.000 1.077 159 A CA 0.429 52.585 52.037 0.199 0.000 0.781 159 A CB -0.091 18.984 19.000 0.126 0.000 1.020 159 A HN 1.074 nan 8.150 nan 0.000 0.494 160 Y N -0.138 120.218 120.300 0.094 0.000 3.213 160 Y HA 0.187 4.746 4.550 0.015 0.000 0.208 160 Y C -0.271 175.702 175.900 0.121 0.000 1.044 160 Y CA 0.042 58.202 58.100 0.100 0.000 1.520 160 Y CB 0.078 38.538 38.460 0.000 0.000 1.447 160 Y HN 0.667 nan 8.280 nan 0.000 0.393 161 Y N 3.040 123.418 120.300 0.130 0.000 2.304 161 Y HA 0.404 4.963 4.550 0.015 0.000 0.328 161 Y C -0.664 175.238 175.900 0.003 0.000 1.123 161 Y CA -1.048 57.095 58.100 0.073 0.000 1.218 161 Y CB 0.748 39.341 38.460 0.222 0.000 1.207 161 Y HN 0.141 nan 8.280 nan 0.000 0.495 162 D N 4.755 124.749 120.400 -0.676 0.000 2.454 162 D HA 0.352 5.000 4.640 0.015 0.000 0.225 162 D C 0.569 176.189 176.300 -1.134 0.000 1.081 162 D CA 0.194 53.806 54.000 -0.647 0.000 0.864 162 D CB 1.173 41.742 40.800 -0.385 0.000 1.040 162 D HN 0.762 nan 8.370 nan 0.000 0.517 163 A N 4.200 126.461 122.820 -0.932 0.000 1.883 163 A HA -0.206 4.123 4.320 0.015 0.000 0.217 163 A C 1.853 178.992 177.584 -0.742 0.000 1.186 163 A CA 1.432 53.024 52.037 -0.742 0.000 0.624 163 A CB -0.332 18.481 19.000 -0.310 0.000 0.822 163 A HN 0.676 nan 8.150 nan 0.000 0.444 164 E N -0.294 119.574 120.200 -0.554 0.000 2.012 164 E HA -0.201 4.158 4.350 0.015 0.000 0.197 164 E C 1.465 177.691 176.600 -0.622 0.000 1.007 164 E CA 1.549 57.658 56.400 -0.485 0.000 0.816 164 E CB -0.257 29.269 29.700 -0.290 0.000 0.762 164 E HN 0.608 nan 8.360 nan 0.000 0.451 165 N N -0.472 117.935 118.700 -0.488 0.000 2.398 165 N HA 0.017 4.766 4.740 0.015 0.000 0.188 165 N C -0.874 174.456 175.510 -0.300 0.000 1.122 165 N CA 0.285 53.136 53.050 -0.332 0.000 0.866 165 N CB 0.135 38.514 38.487 -0.180 0.000 0.970 165 N HN 0.224 nan 8.380 nan 0.000 0.462 166 H N -1.516 117.350 119.070 -0.339 0.000 2.750 166 H HA -0.162 4.403 4.556 0.015 0.000 0.327 166 H C -0.084 175.239 175.328 -0.009 0.000 1.199 166 H CA 1.079 56.982 56.048 -0.242 0.000 1.149 166 H CB -1.597 27.818 29.762 -0.579 0.000 1.543 166 H HN 0.131 nan 8.280 nan 0.000 0.427 167 T N -0.988 113.557 114.554 -0.015 0.000 2.671 167 T HA 0.414 4.772 4.350 0.015 0.000 0.300 167 T C -1.013 173.672 174.700 -0.026 0.000 1.238 167 T CA -0.897 61.233 62.100 0.050 0.000 1.020 167 T CB 1.302 70.172 68.868 0.003 0.000 1.503 167 T HN 0.257 nan 8.240 nan 0.000 0.497 168 L N 2.787 123.954 121.223 -0.094 0.000 2.385 168 L HA 0.314 4.663 4.340 0.015 0.000 0.281 168 L C -0.325 176.451 176.870 -0.158 0.000 1.106 168 L CA -0.094 54.590 54.840 -0.261 0.000 0.856 168 L CB 0.460 42.325 42.059 -0.324 0.000 1.186 168 L HN 0.670 nan 8.230 nan 0.000 0.453 169 D N 4.477 124.782 120.400 -0.158 0.000 2.508 169 D HA -0.066 4.582 4.640 0.015 0.000 0.224 169 D C 0.907 177.210 176.300 0.006 0.000 1.171 169 D CA -0.030 53.929 54.000 -0.069 0.000 1.006 169 D CB 0.240 40.994 40.800 -0.078 0.000 1.073 169 D HN 0.445 nan 8.370 nan 0.000 0.513 170 F N 2.161 122.031 119.950 -0.134 0.000 2.126 170 F HA -0.206 4.330 4.527 0.014 0.000 0.299 170 F C 1.735 177.508 175.800 -0.045 0.000 1.096 170 F CA 1.316 59.258 58.000 -0.095 0.000 1.255 170 F CB 0.214 39.162 39.000 -0.086 0.000 0.997 170 F HN 0.290 nan 8.300 nan 0.000 0.479 171 D N 0.118 120.525 120.400 0.011 0.000 2.087 171 D HA -0.193 4.455 4.640 0.015 0.000 0.192 171 D C 2.380 178.629 176.300 -0.085 0.000 0.993 171 D CA 1.688 55.651 54.000 -0.061 0.000 0.828 171 D CB -0.782 40.012 40.800 -0.010 0.000 0.968 171 D HN 0.337 nan 8.370 nan 0.000 0.448 172 A N 1.136 123.929 122.820 -0.044 0.000 1.978 172 A HA -0.134 4.195 4.320 0.015 0.000 0.220 172 A C 2.287 179.864 177.584 -0.012 0.000 1.170 172 A CA 0.857 52.881 52.037 -0.022 0.000 0.636 172 A CB -0.783 18.215 19.000 -0.004 0.000 0.810 172 A HN 0.256 nan 8.150 nan 0.000 0.448 173 L N -0.479 120.726 121.223 -0.030 0.000 1.961 173 L HA -0.165 4.183 4.340 0.015 0.000 0.210 173 L C 2.464 179.258 176.870 -0.127 0.000 1.072 173 L CA 1.815 56.658 54.840 0.005 0.000 0.749 173 L CB -0.297 41.755 42.059 -0.011 0.000 0.889 173 L HN 0.405 nan 8.230 nan 0.000 0.432 174 I N 0.229 120.627 120.570 -0.287 0.000 2.208 174 I HA -0.345 3.834 4.170 0.015 0.000 0.245 174 I C 2.173 178.204 176.117 -0.143 0.000 1.097 174 I CA 1.332 62.473 61.300 -0.264 0.000 1.363 174 I CB -0.513 37.252 38.000 -0.392 0.000 1.051 174 I HN 0.464 nan 8.210 nan 0.000 0.413 175 N N 0.728 119.362 118.700 -0.110 0.000 2.069 175 N HA -0.169 4.579 4.740 0.015 0.000 0.191 175 N C 2.019 177.498 175.510 -0.051 0.000 1.031 175 N CA 1.975 54.987 53.050 -0.062 0.000 0.852 175 N CB -0.470 37.992 38.487 -0.040 0.000 1.018 175 N HN 0.398 nan 8.380 nan 0.000 0.423 176 S N -0.143 115.537 115.700 -0.034 0.000 2.428 176 S HA -0.004 4.475 4.470 0.015 0.000 0.230 176 S C 1.758 176.258 174.600 -0.167 0.000 1.014 176 S CA 0.354 58.547 58.200 -0.012 0.000 0.957 176 S CB -0.356 62.903 63.200 0.099 0.000 0.784 176 S HN 0.114 nan 8.310 nan 0.000 0.499 177 L N 2.572 123.649 121.223 -0.243 0.000 2.551 177 L HA 0.239 4.587 4.340 0.015 0.000 0.228 177 L C 1.658 178.301 176.870 -0.377 0.000 1.153 177 L CA 0.858 55.388 54.840 -0.517 0.000 0.851 177 L CB -1.121 40.659 42.059 -0.464 0.000 0.959 177 L HN 0.396 nan 8.230 nan 0.000 0.451 178 N N -0.889 117.726 118.700 -0.142 0.000 2.467 178 N HA -0.103 4.645 4.740 0.015 0.000 0.184 178 N C 1.187 176.687 175.510 -0.016 0.000 1.106 178 N CA 0.126 53.188 53.050 0.020 0.000 0.892 178 N CB 0.313 38.808 38.487 0.013 0.000 0.969 178 N HN 0.465 nan 8.380 nan 0.000 0.454 179 E N 0.984 121.091 120.200 -0.155 0.000 2.478 179 E HA 0.078 4.437 4.350 0.015 0.000 0.194 179 E C -0.080 176.451 176.600 -0.115 0.000 1.045 179 E CA -0.201 56.161 56.400 -0.064 0.000 0.868 179 E CB 0.314 30.037 29.700 0.037 0.000 0.885 179 E HN 0.184 nan 8.360 nan 0.000 0.505 180 A N 1.360 123.884 122.820 -0.493 0.000 2.409 180 A HA 0.215 4.544 4.320 0.015 0.000 0.262 180 A C -0.132 177.539 177.584 0.145 0.000 1.113 180 A CA -0.270 51.411 52.037 -0.594 0.000 0.790 180 A CB 0.469 18.339 19.000 -1.883 0.000 1.046 180 A HN 0.157 nan 8.150 nan 0.000 0.496 181 Q N 0.850 120.802 119.800 0.254 0.000 2.212 181 Q HA 0.576 4.925 4.340 0.015 0.000 0.238 181 Q C 0.341 176.567 176.000 0.377 0.000 0.955 181 Q CA -0.384 55.595 55.803 0.293 0.000 0.906 181 Q CB 1.195 30.052 28.738 0.199 0.000 1.215 181 Q HN 0.914 nan 8.270 nan 0.000 0.478 182 A N 0.415 123.375 122.820 0.234 0.000 2.511 182 A HA 0.427 4.755 4.320 0.015 0.000 0.242 182 A C 1.076 178.778 177.584 0.197 0.000 1.069 182 A CA 0.707 52.856 52.037 0.186 0.000 0.763 182 A CB -0.787 18.255 19.000 0.070 0.000 1.001 182 A HN 0.995 nan 8.150 nan 0.000 0.498 183 G N 1.756 110.687 108.800 0.218 0.000 2.175 183 G HA2 -0.172 3.797 3.960 0.015 0.000 0.244 183 G HA3 -0.172 3.797 3.960 0.015 0.000 0.244 183 G C -0.156 174.859 174.900 0.191 0.000 0.982 183 G CA 0.319 45.525 45.100 0.177 0.000 0.641 183 G HN 0.827 nan 8.290 nan 0.000 0.527 184 D N 0.164 120.718 120.400 0.257 0.000 2.210 184 D HA 0.542 5.191 4.640 0.015 0.000 0.249 184 D C 0.564 176.985 176.300 0.201 0.000 1.062 184 D CA -0.218 53.922 54.000 0.233 0.000 0.891 184 D CB 1.838 42.813 40.800 0.291 0.000 1.186 184 D HN 0.115 nan 8.370 nan 0.000 0.432 185 V N 2.446 122.440 119.914 0.133 0.000 2.498 185 V HA 0.270 4.399 4.120 0.015 0.000 0.279 185 V C 0.180 176.270 176.094 -0.006 0.000 1.048 185 V CA -0.541 61.800 62.300 0.068 0.000 0.967 185 V CB 1.598 33.424 31.823 0.005 0.000 0.988 185 V HN 0.234 nan 8.190 nan 0.000 0.473 186 V N 6.183 126.041 119.914 -0.093 0.000 2.378 186 V HA 0.378 4.507 4.120 0.015 0.000 0.288 186 V C -0.295 175.563 176.094 -0.393 0.000 1.016 186 V CA -0.575 61.536 62.300 -0.314 0.000 0.840 186 V CB 1.571 33.038 31.823 -0.595 0.000 0.994 186 V HN 0.686 nan 8.190 nan 0.000 0.431 187 L N 6.067 127.065 121.223 -0.375 0.000 2.290 187 L HA 0.646 4.994 4.340 0.015 0.000 0.284 187 L C -1.076 175.528 176.870 -0.444 0.000 1.078 187 L CA 0.596 55.238 54.840 -0.330 0.000 0.815 187 L CB 0.478 42.386 42.059 -0.252 0.000 1.162 187 L HN 0.438 nan 8.230 nan 0.000 0.435 188 F N 3.200 122.986 119.950 -0.275 0.000 2.532 188 F HA 0.444 4.979 4.527 0.014 0.000 0.321 188 F C 0.136 175.913 175.800 -0.037 0.000 1.089 188 F CA -0.587 57.282 58.000 -0.219 0.000 0.926 188 F CB 1.399 39.875 39.000 -0.873 0.000 1.168 188 F HN 0.415 nan 8.300 nan 0.000 0.459 189 H N 1.675 120.942 119.070 0.329 0.000 2.604 189 H HA 0.163 4.728 4.556 0.015 0.000 0.306 189 H C 0.972 176.550 175.328 0.418 0.000 1.075 189 H CA 0.157 56.392 56.048 0.312 0.000 1.357 189 H CB 1.638 31.576 29.762 0.292 0.000 1.426 189 H HN 0.958 nan 8.280 nan 0.000 0.470 190 G N 3.093 112.043 108.800 0.250 0.000 2.440 190 G HA2 -0.176 3.793 3.960 0.015 0.000 0.218 190 G HA3 -0.176 3.793 3.960 0.015 0.000 0.218 190 G C 0.580 175.558 174.900 0.131 0.000 1.154 190 G CA 1.160 46.118 45.100 -0.237 0.000 0.767 190 G HN 0.757 nan 8.290 nan 0.000 0.552 191 C N -5.166 114.373 119.300 0.399 0.000 3.312 191 C HA 0.524 4.993 4.460 0.015 0.000 0.332 191 C C 0.353 175.637 174.990 0.490 0.000 1.340 191 C CA -0.974 58.341 59.018 0.495 0.000 1.265 191 C CB 0.676 28.714 27.740 0.496 0.000 1.563 191 C HN 0.895 nan 8.230 nan 0.000 0.471 192 C N 1.785 121.310 119.300 0.376 0.000 3.690 192 C HA -0.146 4.323 4.460 0.015 0.000 0.295 192 C C 0.462 175.601 174.990 0.249 0.000 1.283 192 C CA 1.253 60.404 59.018 0.220 0.000 2.212 192 C CB -3.407 24.351 27.740 0.030 0.000 1.407 192 C HN 1.481 nan 8.230 nan 0.000 0.595 193 H N 0.705 119.907 119.070 0.220 0.000 3.140 193 H HA 0.347 4.912 4.556 0.015 0.000 0.316 193 H C 0.477 175.827 175.328 0.037 0.000 0.986 193 H CA 1.280 57.396 56.048 0.112 0.000 1.397 193 H CB 0.521 30.279 29.762 -0.008 0.000 1.377 193 H HN 0.791 nan 8.280 nan 0.000 0.585 194 A N 6.149 128.742 122.820 -0.378 0.000 2.292 194 A HA 0.382 4.711 4.320 0.015 0.000 0.319 194 A C -2.149 175.148 177.584 -0.478 0.000 1.206 194 A CA -1.596 50.300 52.037 -0.235 0.000 0.835 194 A CB 0.922 19.933 19.000 0.019 0.000 1.164 194 A HN 0.782 nan 8.150 nan 0.000 0.505 195 P HA 0.104 nan 4.420 nan 0.000 0.272 195 P C 1.024 178.029 177.300 -0.492 0.000 1.408 195 P CA 0.428 63.272 63.100 -0.427 0.000 0.996 195 P CB 0.398 31.761 31.700 -0.561 0.000 1.481 196 T N -4.969 109.464 114.554 -0.203 0.000 3.009 196 T HA 0.226 4.585 4.350 0.015 0.000 0.258 196 T C 1.674 176.377 174.700 0.005 0.000 1.063 196 T CA 1.008 62.978 62.100 -0.218 0.000 1.139 196 T CB -1.136 67.686 68.868 -0.077 0.000 0.890 196 T HN 0.158 nan 8.240 nan 0.000 0.471 197 G N 1.497 110.372 108.800 0.125 0.000 2.148 197 G HA2 -0.199 3.770 3.960 0.015 0.000 0.254 197 G HA3 -0.199 3.770 3.960 0.015 0.000 0.254 197 G C -0.027 174.985 174.900 0.187 0.000 0.981 197 G CA 0.224 45.405 45.100 0.136 0.000 0.670 197 G HN 0.687 nan 8.290 nan 0.000 0.528 198 I N 1.511 122.221 120.570 0.232 0.000 2.330 198 I HA 0.400 4.579 4.170 0.015 0.000 0.289 198 I C -0.690 175.582 176.117 0.258 0.000 1.001 198 I CA -0.769 60.659 61.300 0.213 0.000 1.193 198 I CB 1.274 39.386 38.000 0.185 0.000 1.345 198 I HN -0.078 nan 8.210 nan 0.000 0.461 199 D N 7.450 127.972 120.400 0.203 0.000 2.342 199 D HA 0.441 5.090 4.640 0.015 0.000 0.243 199 D C -2.385 173.919 176.300 0.006 0.000 1.019 199 D CA -1.371 52.758 54.000 0.215 0.000 0.864 199 D CB 1.779 42.766 40.800 0.312 0.000 1.315 199 D HN 0.153 nan 8.370 nan 0.000 0.468 200 P HA 0.093 nan 4.420 nan 0.000 0.272 200 P C 0.035 177.135 177.300 -0.334 0.000 1.223 200 P CA -0.149 62.642 63.100 -0.515 0.000 0.784 200 P CB 0.569 31.578 31.700 -1.151 0.000 0.923 201 T N 0.930 115.333 114.554 -0.252 0.000 2.816 201 T HA 0.089 4.448 4.350 0.015 0.000 0.282 201 T C 1.196 175.928 174.700 0.054 0.000 0.993 201 T CA -0.506 61.560 62.100 -0.056 0.000 0.994 201 T CB 0.063 68.882 68.868 -0.083 0.000 1.025 201 T HN 0.200 nan 8.240 nan 0.000 0.529 202 L N 2.291 123.623 121.223 0.181 0.000 2.013 202 L HA -0.041 4.308 4.340 0.015 0.000 0.212 202 L C 2.394 179.376 176.870 0.187 0.000 1.073 202 L CA 2.054 57.053 54.840 0.265 0.000 0.753 202 L CB -1.061 41.104 42.059 0.177 0.000 0.890 202 L HN 0.833 nan 8.230 nan 0.000 0.432 203 E N -1.042 119.201 120.200 0.072 0.000 2.110 203 E HA -0.272 4.086 4.350 0.015 0.000 0.193 203 E C 2.137 178.747 176.600 0.016 0.000 0.988 203 E CA 1.452 57.874 56.400 0.036 0.000 0.804 203 E CB -0.153 29.543 29.700 -0.007 0.000 0.745 203 E HN 0.680 nan 8.360 nan 0.000 0.458 204 Q N -0.481 119.256 119.800 -0.106 0.000 2.119 204 Q HA -0.145 4.204 4.340 0.015 0.000 0.201 204 Q C 1.805 177.865 176.000 0.100 0.000 0.972 204 Q CA 1.121 56.781 55.803 -0.239 0.000 0.847 204 Q CB -0.121 28.166 28.738 -0.752 0.000 0.903 204 Q HN 0.418 nan 8.270 nan 0.000 0.433 205 W N 1.159 122.528 121.300 0.114 0.000 2.381 205 W HA -0.177 4.492 4.660 0.015 0.000 0.301 205 W C 2.316 178.917 176.519 0.138 0.000 1.205 205 W CA 0.627 58.106 57.345 0.224 0.000 1.285 205 W CB 0.129 29.725 29.460 0.226 0.000 1.133 205 W HN 0.221 nan 8.180 nan 0.000 0.521 206 Q N -0.695 119.292 119.800 0.312 0.000 2.124 206 Q HA -0.207 4.142 4.340 0.015 0.000 0.202 206 Q C 2.322 178.367 176.000 0.075 0.000 0.977 206 Q CA 2.328 58.212 55.803 0.135 0.000 0.850 206 Q CB -0.470 28.329 28.738 0.102 0.000 0.901 206 Q HN 0.328 nan 8.270 nan 0.000 0.429 207 T N -1.475 113.162 114.554 0.137 0.000 2.985 207 T HA -0.051 4.308 4.350 0.015 0.000 0.266 207 T C 1.689 176.472 174.700 0.140 0.000 1.076 207 T CA 0.341 62.521 62.100 0.134 0.000 1.135 207 T CB -0.012 68.981 68.868 0.208 0.000 0.890 207 T HN 0.037 nan 8.240 nan 0.000 0.480 208 L N 1.362 122.719 121.223 0.223 0.000 2.156 208 L HA 0.401 4.750 4.340 0.015 0.000 0.208 208 L C 2.912 179.767 176.870 -0.025 0.000 1.095 208 L CA 1.292 56.291 54.840 0.265 0.000 0.770 208 L CB -1.298 41.065 42.059 0.506 0.000 0.914 208 L HN 0.446 nan 8.230 nan 0.000 0.439 209 A N -1.558 120.964 122.820 -0.498 0.000 1.897 209 A HA -0.224 4.105 4.320 0.015 0.000 0.215 209 A C 2.267 179.674 177.584 -0.294 0.000 1.181 209 A CA 1.422 52.888 52.037 -0.952 0.000 0.620 209 A CB -0.454 17.979 19.000 -0.946 0.000 0.821 209 A HN 0.475 nan 8.150 nan 0.000 0.443 210 Q N -0.932 118.759 119.800 -0.182 0.000 2.050 210 Q HA -0.170 4.179 4.340 0.015 0.000 0.202 210 Q C 2.023 177.946 176.000 -0.127 0.000 0.980 210 Q CA 1.688 57.411 55.803 -0.133 0.000 0.840 210 Q CB -0.246 28.447 28.738 -0.076 0.000 0.898 210 Q HN 0.566 nan 8.270 nan 0.000 0.424 211 L N 0.046 121.224 121.223 -0.076 0.000 2.017 211 L HA -0.173 4.176 4.340 0.015 0.000 0.208 211 L C 2.332 179.078 176.870 -0.207 0.000 1.073 211 L CA 2.355 57.141 54.840 -0.090 0.000 0.745 211 L CB -1.046 41.025 42.059 0.020 0.000 0.894 211 L HN 0.179 nan 8.230 nan 0.000 0.432 212 S N -1.276 114.387 115.700 -0.061 0.000 2.387 212 S HA -0.186 4.293 4.470 0.015 0.000 0.230 212 S C 1.932 176.412 174.600 -0.201 0.000 1.035 212 S CA 1.711 59.878 58.200 -0.054 0.000 1.014 212 S CB -0.481 63.062 63.200 0.572 0.000 0.836 212 S HN 0.352 nan 8.310 nan 0.000 0.466 213 V N 1.654 121.437 119.914 -0.218 0.000 2.358 213 V HA -0.114 4.015 4.120 0.015 0.000 0.246 213 V C 2.458 178.384 176.094 -0.279 0.000 1.047 213 V CA 2.025 64.134 62.300 -0.318 0.000 1.035 213 V CB -0.794 30.803 31.823 -0.378 0.000 0.658 213 V HN 0.539 nan 8.190 nan 0.000 0.452 214 E N 0.304 120.335 120.200 -0.283 0.000 2.077 214 E HA -0.203 4.155 4.350 0.015 0.000 0.193 214 E C 2.051 178.447 176.600 -0.339 0.000 0.989 214 E CA 1.070 57.313 56.400 -0.261 0.000 0.800 214 E CB -0.131 29.438 29.700 -0.219 0.000 0.746 214 E HN 0.471 nan 8.360 nan 0.000 0.452 215 K N -0.518 119.530 120.400 -0.586 0.000 2.418 215 K HA 0.062 4.391 4.320 0.015 0.000 0.195 215 K C 1.094 177.308 176.600 -0.643 0.000 1.035 215 K CA 0.770 56.572 56.287 -0.808 0.000 1.003 215 K CB 0.338 31.836 32.500 -1.670 0.000 0.793 215 K HN 0.260 nan 8.250 nan 0.000 0.494 216 G N 1.977 110.510 108.800 -0.445 0.000 2.256 216 G HA2 -0.216 3.753 3.960 0.015 0.000 0.272 216 G HA3 -0.216 3.753 3.960 0.015 0.000 0.272 216 G C -0.449 174.531 174.900 0.133 0.000 1.076 216 G CA -0.067 44.963 45.100 -0.116 0.000 0.882 216 G HN 0.296 nan 8.290 nan 0.000 0.497 217 W N -1.100 120.284 121.300 0.140 0.000 2.215 217 W HA 0.659 5.328 4.660 0.015 0.000 0.342 217 W C 0.770 177.409 176.519 0.200 0.000 1.237 217 W CA -1.344 56.086 57.345 0.142 0.000 1.283 217 W CB 0.916 30.469 29.460 0.155 0.000 1.131 217 W HN 0.125 nan 8.180 nan 0.000 0.606 218 L N 4.548 126.019 121.223 0.413 0.000 2.295 218 L HA 0.399 4.748 4.340 0.015 0.000 0.281 218 L C -2.441 174.581 176.870 0.255 0.000 1.018 218 L CA -1.978 53.042 54.840 0.301 0.000 0.841 218 L CB 1.017 43.214 42.059 0.231 0.000 1.218 218 L HN 0.042 nan 8.230 nan 0.000 0.424 219 P HA 0.207 nan 4.420 nan 0.000 0.276 219 P C -0.966 176.433 177.300 0.165 0.000 1.230 219 P CA -0.123 63.100 63.100 0.205 0.000 0.776 219 P CB 0.974 32.794 31.700 0.199 0.000 0.888 220 L N 4.420 125.684 121.223 0.068 0.000 2.372 220 L HA 0.487 4.836 4.340 0.015 0.000 0.273 220 L C -1.231 175.654 176.870 0.025 0.000 0.989 220 L CA -0.806 54.097 54.840 0.106 0.000 0.841 220 L CB 0.499 42.609 42.059 0.084 0.000 1.225 220 L HN 0.213 nan 8.230 nan 0.000 0.414 221 F N 2.740 122.716 119.950 0.044 0.000 2.408 221 F HA 0.278 4.814 4.527 0.014 0.000 0.344 221 F C 0.389 176.186 175.800 -0.005 0.000 1.112 221 F CA -0.195 57.795 58.000 -0.016 0.000 1.096 221 F CB 1.278 40.180 39.000 -0.163 0.000 1.129 221 F HN 0.393 nan 8.300 nan 0.000 0.486 222 D N 3.852 124.325 120.400 0.120 0.000 2.392 222 D HA 0.169 4.818 4.640 0.015 0.000 0.228 222 D C -1.424 174.938 176.300 0.104 0.000 1.074 222 D CA -0.207 53.825 54.000 0.053 0.000 0.838 222 D CB 0.282 41.031 40.800 -0.085 0.000 1.067 222 D HN 0.135 nan 8.370 nan 0.000 0.511 223 F N 3.367 123.312 119.950 -0.010 0.000 2.359 223 F HA 0.510 5.047 4.527 0.017 0.000 0.370 223 F C 0.532 176.242 175.800 -0.150 0.000 1.077 223 F CA -1.298 56.683 58.000 -0.031 0.000 1.136 223 F CB 0.980 39.938 39.000 -0.070 0.000 1.387 223 F HN 0.494 nan 8.300 nan 0.000 0.468 224 A N 3.531 126.393 122.820 0.070 0.000 2.382 224 A HA 0.180 4.509 4.320 0.015 0.000 0.228 224 A C -0.178 177.114 177.584 -0.487 0.000 1.217 224 A CA 0.278 52.110 52.037 -0.340 0.000 0.923 224 A CB -0.146 18.486 19.000 -0.614 0.000 0.979 224 A HN 0.515 nan 8.150 nan 0.000 0.515 225 Y N 0.154 120.571 120.300 0.194 0.000 2.672 225 Y HA 0.313 4.872 4.550 0.015 0.000 0.272 225 Y C 0.534 176.614 175.900 0.300 0.000 1.055 225 Y CA -0.778 57.496 58.100 0.291 0.000 1.151 225 Y CB 0.018 38.623 38.460 0.243 0.000 1.190 225 Y HN 0.344 nan 8.280 nan 0.000 0.574 226 Q N 0.875 120.720 119.800 0.075 0.000 2.255 226 Q HA 0.351 4.700 4.340 0.015 0.000 0.280 226 Q C 1.081 177.076 176.000 -0.008 0.000 1.068 226 Q CA 1.404 57.135 55.803 -0.120 0.000 0.911 226 Q CB 0.313 28.652 28.738 -0.665 0.000 1.157 226 Q HN 0.826 nan 8.270 nan 0.000 0.380 227 G N 3.295 112.091 108.800 -0.006 0.000 2.218 227 G HA2 -0.256 3.713 3.960 0.015 0.000 0.216 227 G HA3 -0.256 3.713 3.960 0.015 0.000 0.216 227 G C 0.198 174.943 174.900 -0.257 0.000 0.994 227 G CA 0.005 44.995 45.100 -0.182 0.000 0.637 227 G HN 0.667 nan 8.290 nan 0.000 0.505 228 F N 1.244 121.223 119.950 0.048 0.000 2.754 228 F HA 0.542 5.077 4.527 0.013 0.000 0.297 228 F C 2.510 178.334 175.800 0.040 0.000 1.122 228 F CA 1.288 59.313 58.000 0.041 0.000 1.400 228 F CB 0.327 39.385 39.000 0.097 0.000 1.117 228 F HN 0.352 nan 8.300 nan 0.000 0.587 229 A N 0.153 123.105 122.820 0.220 0.000 1.884 229 A HA 0.170 4.499 4.320 0.015 0.000 0.212 229 A C 1.971 179.617 177.584 0.103 0.000 1.265 229 A CA 0.827 52.967 52.037 0.171 0.000 0.626 229 A CB -0.067 19.059 19.000 0.211 0.000 0.943 229 A HN 0.229 nan 8.150 nan 0.000 0.466 230 R N -2.598 117.950 120.500 0.081 0.000 2.444 230 R HA 0.411 4.760 4.340 0.015 0.000 0.201 230 R C 0.560 176.855 176.300 -0.009 0.000 0.861 230 R CA 0.731 56.855 56.100 0.040 0.000 1.034 230 R CB 1.329 31.665 30.300 0.061 0.000 1.347 230 R HN 0.663 nan 8.270 nan 0.000 0.659 234 E N 1.189 121.375 120.200 -0.024 0.000 2.112 234 E HA -0.125 4.234 4.350 0.015 0.000 0.190 234 E C 1.572 178.189 176.600 0.027 0.000 0.979 234 E CA 1.210 57.611 56.400 0.000 0.000 0.814 234 E CB 0.207 29.905 29.700 -0.003 0.000 0.762 234 E HN 0.397 nan 8.360 nan 0.000 0.460 235 E N 1.316 121.534 120.200 0.030 0.000 2.058 235 E HA -0.166 4.193 4.350 0.015 0.000 0.194 235 E C 1.611 178.270 176.600 0.099 0.000 0.997 235 E CA 1.314 57.748 56.400 0.058 0.000 0.801 235 E CB -0.240 29.491 29.700 0.053 0.000 0.746 235 E HN 0.170 nan 8.360 nan 0.000 0.450 236 D N -0.385 120.088 120.400 0.122 0.000 2.309 236 D HA -0.070 4.579 4.640 0.015 0.000 0.212 236 D C 1.314 177.790 176.300 0.294 0.000 0.968 236 D CA 1.168 55.302 54.000 0.223 0.000 0.882 236 D CB -0.131 40.818 40.800 0.248 0.000 0.918 236 D HN 0.232 nan 8.370 nan 0.000 0.503 237 A N 0.188 123.124 122.820 0.194 0.000 2.238 237 A HA 0.005 4.334 4.320 0.015 0.000 0.210 237 A C 1.857 179.420 177.584 -0.035 0.000 1.179 237 A CA 0.123 52.257 52.037 0.161 0.000 0.827 237 A CB -0.132 18.929 19.000 0.100 0.000 0.856 237 A HN 0.070 nan 8.150 nan 0.000 0.488 238 E N 0.044 120.235 120.200 -0.016 0.000 2.086 238 E HA -0.233 4.125 4.350 0.015 0.000 0.200 238 E C 2.102 178.594 176.600 -0.180 0.000 1.012 238 E CA 1.299 57.675 56.400 -0.041 0.000 0.812 238 E CB -0.332 29.391 29.700 0.040 0.000 0.743 238 E HN 0.616 nan 8.360 nan 0.000 0.453 239 G N 1.283 109.814 108.800 -0.449 0.000 2.459 239 G HA2 -0.278 3.691 3.960 0.015 0.000 0.217 239 G HA3 -0.278 3.691 3.960 0.015 0.000 0.217 239 G C 1.551 175.966 174.900 -0.807 0.000 1.183 239 G CA 0.919 45.371 45.100 -1.080 0.000 0.776 239 G HN 0.213 nan 8.290 nan 0.000 0.552 240 L N 0.654 121.305 121.223 -0.954 0.000 2.042 240 L HA 0.016 4.365 4.340 0.015 0.000 0.210 240 L C 2.785 179.449 176.870 -0.343 0.000 1.076 240 L CA 1.786 55.997 54.840 -1.049 0.000 0.749 240 L CB -0.483 40.971 42.059 -1.009 0.000 0.893 240 L HN 0.157 nan 8.230 nan 0.000 0.432 241 R N -0.445 119.954 120.500 -0.168 0.000 2.189 241 R HA -0.003 4.346 4.340 0.015 0.000 0.223 241 R C 2.212 178.529 176.300 0.030 0.000 1.092 241 R CA 0.902 57.005 56.100 0.005 0.000 0.989 241 R CB -0.518 29.800 30.300 0.029 0.000 0.876 241 R HN 0.550 nan 8.270 nan 0.000 0.457 242 A N 0.540 123.375 122.820 0.025 0.000 1.897 242 A HA -0.094 4.235 4.320 0.015 0.000 0.215 242 A C 1.734 179.396 177.584 0.130 0.000 1.181 242 A CA 0.945 53.030 52.037 0.081 0.000 0.620 242 A CB -0.383 18.688 19.000 0.119 0.000 0.821 242 A HN 0.159 nan 8.150 nan 0.000 0.443 243 F N 0.182 120.127 119.950 -0.008 0.000 2.163 243 F HA -0.001 4.535 4.527 0.015 0.000 0.297 243 F C 2.757 178.653 175.800 0.160 0.000 1.094 243 F CA 0.968 59.044 58.000 0.126 0.000 1.290 243 F CB -0.469 38.571 39.000 0.066 0.000 1.017 243 F HN 0.240 nan 8.300 nan 0.000 0.483 244 A N -0.312 122.642 122.820 0.222 0.000 2.070 244 A HA -0.007 4.322 4.320 0.015 0.000 0.220 244 A C 2.301 179.918 177.584 0.054 0.000 1.159 244 A CA 1.482 53.580 52.037 0.102 0.000 0.656 244 A CB -1.116 17.883 19.000 -0.002 0.000 0.800 244 A HN 0.292 nan 8.150 nan 0.000 0.453 245 A N -1.040 121.817 122.820 0.061 0.000 2.016 245 A HA 0.123 4.452 4.320 0.015 0.000 0.217 245 A C 2.102 179.694 177.584 0.014 0.000 1.162 245 A CA 1.428 53.477 52.037 0.020 0.000 0.662 245 A CB -0.312 18.698 19.000 0.017 0.000 0.812 245 A HN 0.517 nan 8.150 nan 0.000 0.450 246 M N -1.453 118.173 119.600 0.042 0.000 2.615 246 M HA 0.151 4.640 4.480 0.015 0.000 0.262 246 M C 0.077 176.319 176.300 -0.095 0.000 1.198 246 M CA 0.265 55.539 55.300 -0.042 0.000 1.165 246 M CB 0.070 32.608 32.600 -0.104 0.000 1.310 246 M HN 0.301 nan 8.290 nan 0.000 0.494 247 H N 1.067 120.158 119.070 0.034 0.000 2.511 247 H HA 0.205 4.770 4.556 0.015 0.000 0.346 247 H C 0.285 175.637 175.328 0.040 0.000 1.128 247 H CA 0.168 56.256 56.048 0.066 0.000 1.342 247 H CB 1.446 31.304 29.762 0.160 0.000 1.470 247 H HN 0.121 nan 8.280 nan 0.000 0.546 248 K N 1.406 121.886 120.400 0.133 0.000 2.323 248 K HA 0.074 4.403 4.320 0.015 0.000 0.197 248 K C -0.073 176.595 176.600 0.112 0.000 1.043 248 K CA 0.685 57.022 56.287 0.082 0.000 0.997 248 K CB 0.662 33.193 32.500 0.051 0.000 0.807 248 K HN 0.620 nan 8.250 nan 0.000 0.497 249 E N 0.776 121.087 120.200 0.186 0.000 2.331 249 E HA 0.424 4.783 4.350 0.015 0.000 0.275 249 E C -1.375 175.358 176.600 0.223 0.000 0.895 249 E CA -0.790 55.720 56.400 0.183 0.000 0.753 249 E CB 2.094 31.905 29.700 0.185 0.000 1.216 249 E HN -0.054 nan 8.360 nan 0.000 0.434 250 L N -1.125 120.213 121.223 0.192 0.000 2.940 250 L HA 0.654 5.003 4.340 0.015 0.000 0.270 250 L C -1.737 175.260 176.870 0.211 0.000 1.030 250 L CA -0.772 54.192 54.840 0.207 0.000 0.928 250 L CB 0.933 43.113 42.059 0.202 0.000 1.506 250 L HN 0.558 nan 8.230 nan 0.000 0.405 251 I N 1.017 121.728 120.570 0.234 0.000 2.582 251 I HA 0.781 4.960 4.170 0.015 0.000 0.292 251 I C -1.159 175.103 176.117 0.242 0.000 1.066 251 I CA -1.183 60.252 61.300 0.224 0.000 1.053 251 I CB 2.310 40.448 38.000 0.229 0.000 1.241 251 I HN 0.611 nan 8.210 nan 0.000 0.421 252 V N 5.133 125.173 119.914 0.211 0.000 2.525 252 V HA 0.832 4.961 4.120 0.015 0.000 0.299 252 V C -0.634 175.548 176.094 0.147 0.000 1.034 252 V CA -0.185 62.233 62.300 0.197 0.000 0.863 252 V CB 1.598 33.513 31.823 0.154 0.000 0.999 252 V HN 0.823 nan 8.190 nan 0.000 0.423 253 A N 5.530 128.438 122.820 0.147 0.000 2.252 253 A HA 0.844 5.173 4.320 0.015 0.000 0.309 253 A C 0.277 177.894 177.584 0.056 0.000 1.285 253 A CA 0.028 52.125 52.037 0.101 0.000 0.900 253 A CB 0.505 19.571 19.000 0.108 0.000 1.157 253 A HN 1.481 nan 8.150 nan 0.000 0.536 254 S N 1.584 117.276 115.700 -0.014 0.000 2.578 254 S HA 0.816 5.294 4.470 0.015 0.000 0.301 254 S C -0.108 174.360 174.600 -0.220 0.000 1.091 254 S CA -0.599 57.517 58.200 -0.139 0.000 1.032 254 S CB 1.723 64.757 63.200 -0.275 0.000 1.064 254 S HN 1.008 nan 8.310 nan 0.000 0.508 255 S N 0.062 115.559 115.700 -0.339 0.000 2.542 255 S HA 0.621 5.100 4.470 0.015 0.000 0.293 255 S C -1.432 172.913 174.600 -0.424 0.000 1.089 255 S CA -0.591 57.433 58.200 -0.293 0.000 0.961 255 S CB 0.781 63.831 63.200 -0.251 0.000 1.062 255 S HN 0.697 nan 8.310 nan 0.000 0.483 256 Y N 1.998 122.256 120.300 -0.070 0.000 2.612 256 Y HA 0.311 4.872 4.550 0.019 0.000 0.250 256 Y C 2.062 177.929 175.900 -0.054 0.000 1.175 256 Y CA -0.229 57.853 58.100 -0.030 0.000 1.205 256 Y CB 0.316 38.675 38.460 -0.168 0.000 1.201 256 Y HN 0.597 nan 8.280 nan 0.000 0.532 257 S N 0.178 115.856 115.700 -0.036 0.000 2.368 257 S HA -0.171 4.308 4.470 0.015 0.000 0.225 257 S C 1.782 176.083 174.600 -0.497 0.000 1.030 257 S CA 1.674 59.747 58.200 -0.211 0.000 0.999 257 S CB 0.032 63.167 63.200 -0.108 0.000 0.844 257 S HN 0.379 nan 8.310 nan 0.000 0.459 258 K N 1.723 121.988 120.400 -0.224 0.000 2.168 258 K HA 0.098 4.427 4.320 0.015 0.000 0.201 258 K C 1.681 178.432 176.600 0.251 0.000 1.049 258 K CA 0.957 57.206 56.287 -0.063 0.000 0.974 258 K CB -0.186 32.323 32.500 0.016 0.000 0.792 258 K HN 0.355 nan 8.250 nan 0.000 0.463 259 N N 0.004 118.915 118.700 0.351 0.000 2.512 259 N HA -0.096 4.653 4.740 0.015 0.000 0.183 259 N C 0.635 176.324 175.510 0.298 0.000 1.073 259 N CA 1.041 54.303 53.050 0.353 0.000 0.911 259 N CB -0.151 38.523 38.487 0.312 0.000 0.964 259 N HN 0.115 nan 8.380 nan 0.000 0.447 260 F N -0.669 119.376 119.950 0.159 0.000 2.706 260 F HA 0.431 4.964 4.527 0.010 0.000 0.313 260 F C 1.512 177.307 175.800 -0.008 0.000 1.096 260 F CA -0.100 57.944 58.000 0.074 0.000 1.219 260 F CB 0.451 39.385 39.000 -0.110 0.000 1.051 260 F HN 0.144 nan 8.300 nan 0.000 0.568 261 G N 1.455 110.283 108.800 0.047 0.000 2.283 261 G HA2 -0.314 3.654 3.960 0.015 0.000 0.280 261 G HA3 -0.314 3.654 3.960 0.015 0.000 0.280 261 G C 0.546 175.389 174.900 -0.095 0.000 1.029 261 G CA 0.384 45.432 45.100 -0.086 0.000 0.840 261 G HN 0.421 nan 8.290 nan 0.000 0.505 262 L N -0.432 120.700 121.223 -0.152 0.000 2.848 262 L HA 0.281 4.630 4.340 0.015 0.000 0.240 262 L C 2.143 178.991 176.870 -0.037 0.000 1.232 262 L CA -0.821 53.991 54.840 -0.046 0.000 1.031 262 L CB -0.344 41.693 42.059 -0.036 0.000 1.338 262 L HN 0.303 nan 8.230 nan 0.000 0.509 263 Y N 1.023 121.364 120.300 0.068 0.000 2.003 263 Y HA -0.418 4.139 4.550 0.013 0.000 0.261 263 Y C 2.426 178.334 175.900 0.014 0.000 1.211 263 Y CA 2.188 60.311 58.100 0.039 0.000 1.098 263 Y CB -0.806 37.665 38.460 0.019 0.000 0.925 263 Y HN 0.572 nan 8.280 nan 0.000 0.498 264 N N -0.210 118.599 118.700 0.182 0.000 2.521 264 N HA -0.087 4.662 4.740 0.015 0.000 0.188 264 N C 0.625 176.163 175.510 0.047 0.000 1.146 264 N CA 0.858 53.961 53.050 0.087 0.000 0.893 264 N CB -0.336 38.185 38.487 0.057 0.000 0.975 264 N HN 0.410 nan 8.380 nan 0.000 0.451 265 E N 0.570 120.795 120.200 0.041 0.000 2.474 265 E HA 0.070 4.429 4.350 0.015 0.000 0.195 265 E C -0.301 176.281 176.600 -0.029 0.000 1.039 265 E CA -0.157 56.254 56.400 0.019 0.000 0.881 265 E CB 0.160 29.885 29.700 0.041 0.000 0.970 265 E HN 0.158 nan 8.360 nan 0.000 0.486 266 R N 0.118 120.604 120.500 -0.023 0.000 2.728 266 R HA -0.142 4.207 4.340 0.015 0.000 0.283 266 R C -0.470 175.782 176.300 -0.081 0.000 0.956 266 R CA 0.220 56.291 56.100 -0.048 0.000 0.785 266 R CB -2.769 27.487 30.300 -0.075 0.000 2.035 266 R HN 0.099 nan 8.270 nan 0.000 0.510 267 V N 0.844 120.730 119.914 -0.046 0.000 2.483 267 V HA 0.915 5.044 4.120 0.015 0.000 0.297 267 V C 0.371 176.550 176.094 0.143 0.000 1.027 267 V CA 0.497 62.779 62.300 -0.029 0.000 0.855 267 V CB 1.878 33.631 31.823 -0.116 0.000 0.995 267 V HN 0.869 nan 8.190 nan 0.000 0.424 268 G N 4.306 113.220 108.800 0.189 0.000 2.600 268 G HA2 0.926 4.895 3.960 0.015 0.000 0.293 268 G HA3 0.926 4.895 3.960 0.015 0.000 0.293 268 G C -1.291 173.791 174.900 0.303 0.000 1.408 268 G CA -0.151 45.071 45.100 0.204 0.000 0.782 268 G HN 1.580 nan 8.290 nan 0.000 0.482 269 A N -1.621 121.314 122.820 0.191 0.000 2.539 269 A HA 0.703 5.032 4.320 0.015 0.000 0.296 269 A C -1.136 176.523 177.584 0.125 0.000 1.073 269 A CA -0.337 51.829 52.037 0.215 0.000 0.700 269 A CB 1.554 20.669 19.000 0.191 0.000 1.296 269 A HN 1.909 nan 8.150 nan 0.000 0.405 270 C N 1.709 121.100 119.300 0.152 0.000 2.316 270 C HA 0.778 5.247 4.460 0.015 0.000 0.324 270 C C -0.098 174.972 174.990 0.133 0.000 1.226 270 C CA 0.001 59.102 59.018 0.139 0.000 1.450 270 C CB -0.482 27.350 27.740 0.154 0.000 2.123 270 C HN 0.801 nan 8.230 nan 0.000 0.454 271 T N 6.934 121.553 114.554 0.110 0.000 2.794 271 T HA 0.468 4.827 4.350 0.015 0.000 0.280 271 T C -0.505 174.263 174.700 0.114 0.000 0.987 271 T CA -0.233 61.926 62.100 0.097 0.000 0.993 271 T CB 1.097 70.036 68.868 0.117 0.000 0.939 271 T HN 0.620 nan 8.240 nan 0.000 0.449 272 L N 3.625 124.882 121.223 0.055 0.000 2.307 272 L HA 0.686 5.035 4.340 0.015 0.000 0.284 272 L C -0.899 175.995 176.870 0.041 0.000 1.023 272 L CA -0.877 53.997 54.840 0.056 0.000 0.810 272 L CB 1.554 43.622 42.059 0.014 0.000 1.231 272 L HN 0.376 nan 8.230 nan 0.000 0.423 273 V N 3.495 123.452 119.914 0.072 0.000 2.487 273 V HA 0.756 4.885 4.120 0.015 0.000 0.298 273 V C -0.018 176.110 176.094 0.056 0.000 1.028 273 V CA -0.412 61.902 62.300 0.022 0.000 0.860 273 V CB 1.542 33.353 31.823 -0.019 0.000 0.991 273 V HN 0.888 nan 8.190 nan 0.000 0.427 274 A N 3.430 126.270 122.820 0.034 0.000 2.389 274 A HA 0.924 5.252 4.320 0.015 0.000 0.293 274 A C 1.154 178.758 177.584 0.033 0.000 1.186 274 A CA 0.080 52.153 52.037 0.061 0.000 0.828 274 A CB 1.312 20.357 19.000 0.075 0.000 1.369 274 A HN 1.155 nan 8.150 nan 0.000 0.446 275 A N -0.638 122.207 122.820 0.042 0.000 2.019 275 A HA 0.253 4.581 4.320 0.015 0.000 0.219 275 A C 0.494 178.083 177.584 0.009 0.000 1.164 275 A CA 2.209 54.261 52.037 0.024 0.000 0.644 275 A CB -0.781 18.236 19.000 0.030 0.000 0.805 275 A HN 1.011 nan 8.150 nan 0.000 0.449 276 D N -4.486 115.922 120.400 0.014 0.000 2.643 276 D HA 0.379 5.028 4.640 0.015 0.000 0.283 276 D C 0.666 176.971 176.300 0.008 0.000 1.242 276 D CA 0.035 54.038 54.000 0.005 0.000 0.863 276 D CB 0.368 41.173 40.800 0.010 0.000 1.382 276 D HN -0.036 nan 8.370 nan 0.000 0.444 277 S N -0.736 114.965 115.700 0.002 0.000 2.368 277 S HA -0.239 4.240 4.470 0.015 0.000 0.225 277 S C 1.579 176.193 174.600 0.022 0.000 1.030 277 S CA 1.019 59.221 58.200 0.004 0.000 0.999 277 S CB -0.531 62.668 63.200 -0.001 0.000 0.844 277 S HN 0.549 nan 8.310 nan 0.000 0.459 278 E N 1.334 121.549 120.200 0.026 0.000 2.070 278 E HA -0.186 4.173 4.350 0.015 0.000 0.197 278 E C 2.224 178.855 176.600 0.052 0.000 1.004 278 E CA 1.876 58.298 56.400 0.037 0.000 0.805 278 E CB -0.811 28.908 29.700 0.031 0.000 0.744 278 E HN 0.606 nan 8.360 nan 0.000 0.451 279 T N -0.236 114.350 114.554 0.052 0.000 2.857 279 T HA -0.055 4.303 4.350 0.015 0.000 0.266 279 T C 1.892 176.647 174.700 0.092 0.000 1.048 279 T CA 1.224 63.367 62.100 0.072 0.000 1.139 279 T CB -0.203 68.706 68.868 0.068 0.000 0.874 279 T HN 0.057 nan 8.240 nan 0.000 0.455 280 V N 1.288 121.244 119.914 0.070 0.000 2.515 280 V HA -0.080 4.048 4.120 0.015 0.000 0.250 280 V C 2.059 178.219 176.094 0.109 0.000 1.058 280 V CA 2.298 64.641 62.300 0.071 0.000 1.064 280 V CB -0.527 31.300 31.823 0.008 0.000 0.675 280 V HN 0.467 nan 8.190 nan 0.000 0.461 281 D N -0.286 120.172 120.400 0.097 0.000 2.117 281 D HA -0.126 4.523 4.640 0.015 0.000 0.198 281 D C 2.389 178.786 176.300 0.162 0.000 0.982 281 D CA 1.238 55.321 54.000 0.137 0.000 0.828 281 D CB -0.208 40.647 40.800 0.091 0.000 0.967 281 D HN 0.380 nan 8.370 nan 0.000 0.464 282 R N 0.316 120.892 120.500 0.128 0.000 2.075 282 R HA 0.002 4.351 4.340 0.015 0.000 0.232 282 R C 2.198 178.594 176.300 0.161 0.000 1.126 282 R CA 1.203 57.376 56.100 0.121 0.000 0.963 282 R CB -0.124 30.236 30.300 0.099 0.000 0.858 282 R HN 0.086 nan 8.270 nan 0.000 0.435 283 A N 0.206 123.145 122.820 0.200 0.000 1.898 283 A HA -0.168 4.161 4.320 0.015 0.000 0.216 283 A C 1.886 179.607 177.584 0.229 0.000 1.181 283 A CA 0.922 53.134 52.037 0.290 0.000 0.620 283 A CB -0.587 18.604 19.000 0.319 0.000 0.819 283 A HN 0.348 nan 8.150 nan 0.000 0.442 284 F N 2.071 122.022 119.950 0.001 0.000 2.216 284 F HA -0.179 4.356 4.527 0.013 0.000 0.300 284 F C 2.751 178.537 175.800 -0.024 0.000 1.085 284 F CA 1.466 59.426 58.000 -0.066 0.000 1.326 284 F CB -0.354 38.623 39.000 -0.039 0.000 1.027 284 F HN 0.345 nan 8.300 nan 0.000 0.497 285 S N -0.719 114.987 115.700 0.011 0.000 2.382 285 S HA -0.213 4.266 4.470 0.015 0.000 0.228 285 S C 1.852 176.407 174.600 -0.075 0.000 1.027 285 S CA 1.035 59.195 58.200 -0.067 0.000 0.991 285 S CB -0.563 62.650 63.200 0.021 0.000 0.823 285 S HN 0.454 nan 8.310 nan 0.000 0.469 286 Q N 0.427 120.249 119.800 0.036 0.000 2.245 286 Q HA 0.167 4.516 4.340 0.015 0.000 0.201 286 Q C 2.068 178.131 176.000 0.104 0.000 0.955 286 Q CA 0.989 56.863 55.803 0.118 0.000 0.870 286 Q CB -0.393 28.509 28.738 0.272 0.000 0.945 286 Q HN 0.741 nan 8.270 nan 0.000 0.461 287 M N 0.370 119.923 119.600 -0.077 0.000 2.254 287 M HA -0.124 4.365 4.480 0.015 0.000 0.265 287 M C 1.563 177.697 176.300 -0.275 0.000 1.066 287 M CA 1.356 56.516 55.300 -0.233 0.000 1.123 287 M CB 0.178 32.472 32.600 -0.511 0.000 1.388 287 M HN -0.046 nan 8.290 nan 0.000 0.425 288 K N 0.042 120.201 120.400 -0.402 0.000 2.155 288 K HA 0.002 4.331 4.320 0.015 0.000 0.203 288 K C 1.967 178.442 176.600 -0.208 0.000 1.052 288 K CA 1.096 57.168 56.287 -0.359 0.000 0.948 288 K CB -0.143 32.103 32.500 -0.423 0.000 0.728 288 K HN 0.407 nan 8.250 nan 0.000 0.448 289 A N 1.648 124.386 122.820 -0.137 0.000 1.930 289 A HA -0.084 4.245 4.320 0.015 0.000 0.217 289 A C 2.358 179.892 177.584 -0.083 0.000 1.175 289 A CA 1.721 53.705 52.037 -0.088 0.000 0.627 289 A CB -0.499 18.478 19.000 -0.038 0.000 0.815 289 A HN 0.306 nan 8.150 nan 0.000 0.443 290 A N -0.155 122.630 122.820 -0.057 0.000 1.930 290 A HA -0.034 4.295 4.320 0.015 0.000 0.217 290 A C 2.092 179.600 177.584 -0.127 0.000 1.175 290 A CA 1.451 53.465 52.037 -0.038 0.000 0.627 290 A CB -0.525 18.507 19.000 0.053 0.000 0.815 290 A HN 0.490 nan 8.150 nan 0.000 0.443 291 I N -1.248 119.198 120.570 -0.207 0.000 2.202 291 I HA -0.203 3.976 4.170 0.015 0.000 0.242 291 I C 2.691 178.529 176.117 -0.464 0.000 1.091 291 I CA 1.299 62.348 61.300 -0.419 0.000 1.368 291 I CB -0.308 37.470 38.000 -0.370 0.000 1.058 291 I HN 0.315 nan 8.210 nan 0.000 0.410 292 R N 1.204 121.530 120.500 -0.290 0.000 2.091 292 R HA -0.191 4.158 4.340 0.015 0.000 0.238 292 R C 2.093 178.282 176.300 -0.184 0.000 1.136 292 R CA 1.759 57.724 56.100 -0.226 0.000 0.959 292 R CB -0.236 29.968 30.300 -0.160 0.000 0.856 292 R HN 0.380 nan 8.270 nan 0.000 0.437 293 A N 0.247 122.978 122.820 -0.149 0.000 2.235 293 A HA -0.072 4.257 4.320 0.015 0.000 0.208 293 A C 1.443 178.970 177.584 -0.094 0.000 1.172 293 A CA 0.787 52.766 52.037 -0.097 0.000 0.786 293 A CB -0.252 18.711 19.000 -0.062 0.000 0.804 293 A HN 0.353 nan 8.150 nan 0.000 0.479 294 N N -0.899 117.702 118.700 -0.165 0.000 2.831 294 N HA 0.048 4.797 4.740 0.015 0.000 0.233 294 N C 0.974 176.447 175.510 -0.062 0.000 1.031 294 N CA 1.464 54.447 53.050 -0.111 0.000 1.198 294 N CB -0.022 38.394 38.487 -0.118 0.000 1.595 294 N HN 0.428 nan 8.380 nan 0.000 0.588 295 Y N -1.361 118.934 120.300 -0.008 0.000 2.557 295 Y HA 0.591 5.150 4.550 0.016 0.000 0.247 295 Y C 1.278 177.168 175.900 -0.016 0.000 1.164 295 Y CA 0.263 58.360 58.100 -0.006 0.000 1.218 295 Y CB 0.023 38.484 38.460 0.002 0.000 1.210 295 Y HN 0.114 nan 8.280 nan 0.000 0.529 296 S N 0.876 116.424 115.700 -0.252 0.000 1.480 296 S HA -0.318 4.161 4.470 0.015 0.000 0.244 296 S C -0.090 174.424 174.600 -0.144 0.000 0.702 296 S CA 2.008 60.098 58.200 -0.183 0.000 1.288 296 S CB -1.769 61.366 63.200 -0.108 0.000 1.411 296 S HN 0.999 nan 8.310 nan 0.000 0.505 297 N N 1.087 119.832 118.700 0.075 0.000 2.710 297 N HA 0.679 5.428 4.740 0.015 0.000 0.257 297 N C -3.314 172.411 175.510 0.359 0.000 1.327 297 N CA -1.262 51.889 53.050 0.168 0.000 0.861 297 N CB 1.507 40.040 38.487 0.078 0.000 1.532 297 N HN 0.287 nan 8.380 nan 0.000 0.499 298 P HA 0.376 nan 4.420 nan 0.000 0.279 298 P C -2.673 174.625 177.300 -0.004 0.000 1.252 298 P CA -1.312 61.835 63.100 0.079 0.000 0.811 298 P CB 0.046 31.766 31.700 0.034 0.000 1.035 299 P HA 0.119 nan 4.420 nan 0.000 0.270 299 P C 0.683 177.925 177.300 -0.096 0.000 1.242 299 P CA 0.108 63.167 63.100 -0.069 0.000 0.768 299 P CB 0.172 31.818 31.700 -0.090 0.000 0.820 300 A N 3.449 126.233 122.820 -0.060 0.000 1.902 300 A HA -0.253 4.076 4.320 0.015 0.000 0.217 300 A C 2.046 179.574 177.584 -0.093 0.000 1.181 300 A CA 1.788 53.774 52.037 -0.085 0.000 0.623 300 A CB -1.586 17.388 19.000 -0.044 0.000 0.818 300 A HN 0.608 nan 8.150 nan 0.000 0.443 301 H N -0.372 118.622 119.070 -0.128 0.000 2.261 301 H HA -0.150 4.401 4.556 -0.009 0.000 0.290 301 H C 2.260 177.495 175.328 -0.155 0.000 1.081 301 H CA 2.707 58.683 56.048 -0.120 0.000 1.196 301 H CB -0.766 28.942 29.762 -0.090 0.000 1.350 301 H HN 0.338 nan 8.280 nan 0.000 0.498 302 G N -0.511 108.194 108.800 -0.158 0.000 2.469 302 G HA2 -0.286 3.683 3.960 0.015 0.000 0.219 302 G HA3 -0.286 3.683 3.960 0.015 0.000 0.219 302 G C 1.853 176.516 174.900 -0.394 0.000 1.150 302 G CA 1.253 46.195 45.100 -0.264 0.000 0.763 302 G HN 0.665 nan 8.290 nan 0.000 0.561 303 A N 0.020 122.569 122.820 -0.451 0.000 2.014 303 A HA 0.144 4.473 4.320 0.015 0.000 0.218 303 A C 2.583 179.883 177.584 -0.475 0.000 1.163 303 A CA 1.995 53.608 52.037 -0.706 0.000 0.652 303 A CB -0.503 17.854 19.000 -1.071 0.000 0.808 303 A HN 0.350 nan 8.150 nan 0.000 0.449 304 S N -0.673 114.819 115.700 -0.346 0.000 2.368 304 S HA -0.099 4.380 4.470 0.015 0.000 0.224 304 S C 1.909 176.367 174.600 -0.236 0.000 1.029 304 S CA 1.379 59.441 58.200 -0.229 0.000 0.988 304 S CB -0.337 62.761 63.200 -0.171 0.000 0.838 304 S HN 0.309 nan 8.310 nan 0.000 0.462 305 V N 1.346 121.058 119.914 -0.336 0.000 2.343 305 V HA -0.131 3.998 4.120 0.015 0.000 0.247 305 V C 2.349 178.242 176.094 -0.335 0.000 1.051 305 V CA 1.708 63.824 62.300 -0.307 0.000 1.036 305 V CB -0.637 30.968 31.823 -0.364 0.000 0.654 305 V HN 0.373 nan 8.190 nan 0.000 0.451 306 V N 0.237 119.851 119.914 -0.500 0.000 2.343 306 V HA -0.240 3.889 4.120 0.015 0.000 0.247 306 V C 2.659 178.478 176.094 -0.458 0.000 1.051 306 V CA 1.980 63.816 62.300 -0.773 0.000 1.036 306 V CB -1.080 30.063 31.823 -1.132 0.000 0.654 306 V HN 0.564 nan 8.190 nan 0.000 0.451 307 A N 0.277 122.960 122.820 -0.228 0.000 1.930 307 A HA -0.217 4.112 4.320 0.015 0.000 0.217 307 A C 2.512 180.020 177.584 -0.127 0.000 1.175 307 A CA 2.346 54.310 52.037 -0.123 0.000 0.627 307 A CB -0.858 18.134 19.000 -0.013 0.000 0.815 307 A HN 0.588 nan 8.150 nan 0.000 0.443 308 T N -1.664 112.814 114.554 -0.127 0.000 2.951 308 T HA -0.001 4.358 4.350 0.015 0.000 0.268 308 T C 1.800 176.416 174.700 -0.139 0.000 1.073 308 T CA 1.288 63.317 62.100 -0.119 0.000 1.134 308 T CB -0.457 68.361 68.868 -0.084 0.000 0.884 308 T HN 0.333 nan 8.240 nan 0.000 0.479 309 I N 0.746 121.233 120.570 -0.139 0.000 2.133 309 I HA -0.036 4.143 4.170 0.015 0.000 0.238 309 I C 2.544 178.616 176.117 -0.075 0.000 1.074 309 I CA 1.210 62.456 61.300 -0.090 0.000 1.342 309 I CB -0.306 37.661 38.000 -0.054 0.000 1.053 309 I HN 0.223 nan 8.210 nan 0.000 0.404 310 L N 0.491 121.638 121.223 -0.126 0.000 2.187 310 L HA -0.200 4.149 4.340 0.015 0.000 0.213 310 L C 2.469 179.307 176.870 -0.053 0.000 1.100 310 L CA 1.664 56.453 54.840 -0.085 0.000 0.765 310 L CB -0.696 41.269 42.059 -0.157 0.000 0.904 310 L HN 0.407 nan 8.230 nan 0.000 0.437 311 S N -2.023 113.633 115.700 -0.073 0.000 2.548 311 S HA 0.014 4.493 4.470 0.015 0.000 0.215 311 S C 0.788 175.354 174.600 -0.058 0.000 0.976 311 S CA -0.352 57.813 58.200 -0.058 0.000 0.908 311 S CB -0.210 62.954 63.200 -0.060 0.000 0.781 311 S HN 0.338 nan 8.310 nan 0.000 0.519 312 N N 1.967 120.627 118.700 -0.066 0.000 2.444 312 N HA 0.203 4.952 4.740 0.015 0.000 0.262 312 N C -0.080 175.410 175.510 -0.033 0.000 0.974 312 N CA -0.269 52.737 53.050 -0.072 0.000 0.933 312 N CB 1.359 39.774 38.487 -0.121 0.000 1.137 312 N HN 0.045 nan 8.380 nan 0.000 0.498 313 D N 2.798 123.182 120.400 -0.027 0.000 2.104 313 D HA -0.193 4.456 4.640 0.015 0.000 0.194 313 D C 1.346 177.643 176.300 -0.006 0.000 0.994 313 D CA 1.449 55.443 54.000 -0.010 0.000 0.830 313 D CB 0.092 40.884 40.800 -0.014 0.000 0.959 313 D HN 0.680 nan 8.370 nan 0.000 0.452 314 A N 1.150 123.959 122.820 -0.019 0.000 1.858 314 A HA -0.144 4.185 4.320 0.015 0.000 0.216 314 A C 2.202 179.785 177.584 -0.002 0.000 1.190 314 A CA 0.946 52.974 52.037 -0.015 0.000 0.617 314 A CB -0.668 18.317 19.000 -0.026 0.000 0.827 314 A HN 0.102 nan 8.150 nan 0.000 0.443 315 L N -0.300 120.917 121.223 -0.009 0.000 2.093 315 L HA -0.058 4.291 4.340 0.015 0.000 0.208 315 L C 2.510 179.430 176.870 0.083 0.000 1.085 315 L CA 1.943 56.792 54.840 0.016 0.000 0.755 315 L CB -0.953 41.091 42.059 -0.026 0.000 0.904 315 L HN 0.502 nan 8.230 nan 0.000 0.435 316 R N -0.778 119.776 120.500 0.090 0.000 2.092 316 R HA -0.129 4.220 4.340 0.015 0.000 0.231 316 R C 2.157 178.555 176.300 0.163 0.000 1.119 316 R CA 1.244 57.463 56.100 0.198 0.000 0.970 316 R CB -0.084 30.306 30.300 0.151 0.000 0.864 316 R HN 0.339 nan 8.270 nan 0.000 0.440 317 A N 1.005 123.860 122.820 0.058 0.000 1.902 317 A HA -0.126 4.203 4.320 0.015 0.000 0.217 317 A C 2.101 179.668 177.584 -0.027 0.000 1.181 317 A CA 1.270 53.304 52.037 -0.004 0.000 0.623 317 A CB -0.414 18.577 19.000 -0.014 0.000 0.818 317 A HN 0.335 nan 8.150 nan 0.000 0.443 318 I N -2.354 118.223 120.570 0.011 0.000 2.202 318 I HA -0.254 3.925 4.170 0.015 0.000 0.242 318 I C 2.417 178.527 176.117 -0.011 0.000 1.091 318 I CA 1.585 62.884 61.300 -0.001 0.000 1.368 318 I CB -0.406 37.609 38.000 0.025 0.000 1.058 318 I HN 0.723 nan 8.210 nan 0.000 0.410 319 W N 2.452 123.674 121.300 -0.131 0.000 2.335 319 W HA -0.233 4.436 4.660 0.016 0.000 0.311 319 W C 2.340 178.709 176.519 -0.250 0.000 1.213 319 W CA 1.693 58.910 57.345 -0.214 0.000 1.274 319 W CB -0.426 28.874 29.460 -0.267 0.000 1.148 319 W HN 0.087 nan 8.180 nan 0.000 0.498 320 E N -0.414 119.398 120.200 -0.647 0.000 2.160 320 E HA -0.321 4.038 4.350 0.015 0.000 0.195 320 E C 2.005 178.257 176.600 -0.581 0.000 0.991 320 E CA 1.578 57.462 56.400 -0.861 0.000 0.810 320 E CB -0.318 29.093 29.700 -0.482 0.000 0.742 320 E HN 0.244 nan 8.360 nan 0.000 0.466 321 Q N 1.170 120.755 119.800 -0.359 0.000 2.123 321 Q HA -0.142 4.207 4.340 0.015 0.000 0.199 321 Q C 1.529 177.369 176.000 -0.265 0.000 0.966 321 Q CA 1.459 57.110 55.803 -0.253 0.000 0.845 321 Q CB 0.083 28.731 28.738 -0.151 0.000 0.907 321 Q HN 0.292 nan 8.270 nan 0.000 0.439 322 E N -0.439 119.593 120.200 -0.280 0.000 2.150 322 E HA -0.164 4.195 4.350 0.015 0.000 0.193 322 E C 1.784 178.181 176.600 -0.338 0.000 0.985 322 E CA 0.931 57.194 56.400 -0.228 0.000 0.814 322 E CB -0.125 29.492 29.700 -0.137 0.000 0.752 322 E HN 0.251 nan 8.360 nan 0.000 0.466 323 L N 1.186 122.071 121.223 -0.564 0.000 2.072 323 L HA -0.133 4.216 4.340 0.015 0.000 0.205 323 L C 2.622 179.169 176.870 -0.538 0.000 1.079 323 L CA 2.291 56.734 54.840 -0.662 0.000 0.752 323 L CB -0.879 40.597 42.059 -0.972 0.000 0.906 323 L HN 0.159 nan 8.230 nan 0.000 0.436 324 T N -3.615 110.675 114.554 -0.439 0.000 2.821 324 T HA -0.173 4.186 4.350 0.015 0.000 0.267 324 T C 1.705 176.276 174.700 -0.215 0.000 1.046 324 T CA 1.364 63.281 62.100 -0.305 0.000 1.139 324 T CB -0.553 68.171 68.868 -0.240 0.000 0.871 324 T HN 0.320 nan 8.240 nan 0.000 0.454 325 D N 1.100 121.384 120.400 -0.194 0.000 2.123 325 D HA -0.043 4.605 4.640 0.015 0.000 0.196 325 D C 2.144 178.402 176.300 -0.070 0.000 0.992 325 D CA 1.330 55.268 54.000 -0.105 0.000 0.833 325 D CB -0.352 40.401 40.800 -0.078 0.000 0.954 325 D HN 0.493 nan 8.370 nan 0.000 0.455 326 M N -0.213 119.288 119.600 -0.164 0.000 2.099 326 M HA -0.114 4.375 4.480 0.015 0.000 0.262 326 M C 2.348 178.627 176.300 -0.035 0.000 1.067 326 M CA 1.099 56.292 55.300 -0.178 0.000 1.124 326 M CB -0.173 32.103 32.600 -0.539 0.000 1.353 326 M HN -0.095 nan 8.290 nan 0.000 0.410 327 R N 0.644 121.044 120.500 -0.167 0.000 2.080 327 R HA -0.198 4.151 4.340 0.015 0.000 0.236 327 R C 2.107 178.415 176.300 0.013 0.000 1.137 327 R CA 1.955 58.017 56.100 -0.064 0.000 0.943 327 R CB -0.201 29.990 30.300 -0.182 0.000 0.846 327 R HN 0.444 nan 8.270 nan 0.000 0.431 328 Q N -0.308 119.478 119.800 -0.023 0.000 2.124 328 Q HA -0.212 4.137 4.340 0.015 0.000 0.202 328 Q C 2.260 178.283 176.000 0.038 0.000 0.977 328 Q CA 1.782 57.586 55.803 0.001 0.000 0.850 328 Q CB -0.167 28.558 28.738 -0.022 0.000 0.901 328 Q HN 0.337 nan 8.270 nan 0.000 0.429 329 R N 0.853 121.396 120.500 0.072 0.000 2.083 329 R HA -0.158 4.191 4.340 0.015 0.000 0.237 329 R C 2.068 178.427 176.300 0.099 0.000 1.137 329 R CA 1.395 57.556 56.100 0.101 0.000 0.951 329 R CB -0.245 30.163 30.300 0.180 0.000 0.851 329 R HN 0.223 nan 8.270 nan 0.000 0.434 330 I N 0.830 121.485 120.570 0.142 0.000 2.286 330 I HA -0.284 3.895 4.170 0.015 0.000 0.248 330 I C 2.427 178.575 176.117 0.053 0.000 1.115 330 I CA 1.442 62.803 61.300 0.101 0.000 1.392 330 I CB -0.272 37.815 38.000 0.145 0.000 1.065 330 I HN 0.353 nan 8.210 nan 0.000 0.418 331 Q N 0.055 119.889 119.800 0.056 0.000 2.167 331 Q HA -0.209 4.140 4.340 0.015 0.000 0.202 331 Q C 2.305 178.325 176.000 0.033 0.000 0.970 331 Q CA 1.217 57.044 55.803 0.040 0.000 0.855 331 Q CB -0.068 28.690 28.738 0.034 0.000 0.911 331 Q HN 0.344 nan 8.270 nan 0.000 0.438 332 R N -0.218 120.302 120.500 0.032 0.000 2.073 332 R HA -0.022 4.327 4.340 0.015 0.000 0.229 332 R C 2.088 178.405 176.300 0.027 0.000 1.120 332 R CA 1.074 57.189 56.100 0.026 0.000 0.967 332 R CB 0.098 30.413 30.300 0.025 0.000 0.862 332 R HN 0.172 nan 8.270 nan 0.000 0.436 333 M N 0.198 119.811 119.600 0.021 0.000 2.175 333 M HA -0.112 4.377 4.480 0.015 0.000 0.264 333 M C 1.953 178.274 176.300 0.036 0.000 1.063 333 M CA 1.627 56.934 55.300 0.011 0.000 1.119 333 M CB -0.688 31.894 32.600 -0.030 0.000 1.377 333 M HN 0.117 nan 8.290 nan 0.000 0.415 334 R N -0.148 120.370 120.500 0.029 0.000 2.081 334 R HA -0.145 4.204 4.340 0.015 0.000 0.235 334 R C 2.231 178.587 176.300 0.094 0.000 1.131 334 R CA 1.254 57.391 56.100 0.061 0.000 0.960 334 R CB -0.372 29.950 30.300 0.037 0.000 0.856 334 R HN 0.566 nan 8.270 nan 0.000 0.436 335 Q N 0.626 120.459 119.800 0.055 0.000 2.046 335 Q HA -0.092 4.257 4.340 0.015 0.000 0.200 335 Q C 2.326 178.346 176.000 0.033 0.000 0.975 335 Q CA 1.031 56.855 55.803 0.036 0.000 0.836 335 Q CB -0.128 28.624 28.738 0.023 0.000 0.896 335 Q HN 0.334 nan 8.270 nan 0.000 0.428 336 L N 0.108 121.358 121.223 0.045 0.000 2.012 336 L HA -0.209 4.139 4.340 0.015 0.000 0.210 336 L C 2.394 179.298 176.870 0.056 0.000 1.073 336 L CA 1.229 56.092 54.840 0.038 0.000 0.748 336 L CB -0.304 41.780 42.059 0.041 0.000 0.891 336 L HN 0.236 nan 8.230 nan 0.000 0.431 337 F N 0.074 119.975 119.950 -0.081 0.000 2.046 337 F HA -0.254 4.282 4.527 0.015 0.000 0.297 337 F C 2.255 177.968 175.800 -0.145 0.000 1.123 337 F CA 1.952 59.881 58.000 -0.118 0.000 1.199 337 F CB -0.738 38.190 39.000 -0.120 0.000 0.972 337 F HN -0.198 nan 8.300 nan 0.000 0.474 338 V N 2.300 122.123 119.914 -0.151 0.000 2.219 338 V HA -0.423 3.706 4.120 0.015 0.000 0.248 338 V C 2.208 178.161 176.094 -0.235 0.000 1.053 338 V CA 2.519 64.665 62.300 -0.256 0.000 1.009 338 V CB -1.270 30.498 31.823 -0.093 0.000 0.636 338 V HN 0.617 nan 8.190 nan 0.000 0.445 339 N N -0.723 117.900 118.700 -0.128 0.000 2.550 339 N HA -0.119 4.630 4.740 0.015 0.000 0.186 339 N C 1.424 176.861 175.510 -0.122 0.000 1.110 339 N CA 1.399 54.385 53.050 -0.106 0.000 0.912 339 N CB -0.181 38.272 38.487 -0.057 0.000 0.968 339 N HN 0.470 nan 8.380 nan 0.000 0.448 340 T N 1.343 115.804 114.554 -0.155 0.000 2.978 340 T HA 0.142 4.501 4.350 0.015 0.000 0.262 340 T C 2.015 176.591 174.700 -0.206 0.000 1.063 340 T CA 0.207 62.223 62.100 -0.140 0.000 1.140 340 T CB 0.063 68.871 68.868 -0.100 0.000 0.886 340 T HN 0.127 nan 8.240 nan 0.000 0.470 341 L N 0.635 121.649 121.223 -0.347 0.000 2.109 341 L HA -0.047 4.302 4.340 0.015 0.000 0.207 341 L C 2.591 179.316 176.870 -0.241 0.000 1.086 341 L CA 1.038 55.634 54.840 -0.406 0.000 0.760 341 L CB -0.316 41.297 42.059 -0.742 0.000 0.910 341 L HN 0.146 nan 8.230 nan 0.000 0.437 342 Q N -0.375 119.311 119.800 -0.190 0.000 2.437 342 Q HA -0.143 4.206 4.340 0.015 0.000 0.210 342 Q C 1.768 177.721 176.000 -0.077 0.000 0.972 342 Q CA 0.925 56.666 55.803 -0.102 0.000 0.903 342 Q CB 0.100 28.793 28.738 -0.075 0.000 0.967 342 Q HN 0.460 nan 8.270 nan 0.000 0.486 343 E N -0.786 119.360 120.200 -0.091 0.000 2.201 343 E HA 0.001 4.360 4.350 0.015 0.000 0.193 343 E C 1.130 177.692 176.600 -0.062 0.000 0.957 343 E CA 0.192 56.554 56.400 -0.065 0.000 0.858 343 E CB 0.332 29.996 29.700 -0.060 0.000 0.816 343 E HN 0.050 nan 8.360 nan 0.000 0.475 344 K N 0.243 120.593 120.400 -0.084 0.000 2.515 344 K HA 0.010 4.339 4.320 0.015 0.000 0.196 344 K C 0.551 177.114 176.600 -0.061 0.000 1.038 344 K CA 0.750 56.992 56.287 -0.076 0.000 0.967 344 K CB 0.239 32.677 32.500 -0.102 0.000 0.780 344 K HN 0.255 nan 8.250 nan 0.000 0.483 345 G N 0.909 109.675 108.800 -0.056 0.000 2.851 345 G HA2 -0.137 3.832 3.960 0.015 0.000 0.272 345 G HA3 -0.137 3.832 3.960 0.015 0.000 0.272 345 G C 0.546 175.429 174.900 -0.028 0.000 1.100 345 G CA 0.049 45.129 45.100 -0.033 0.000 1.197 345 G HN 0.307 nan 8.290 nan 0.000 0.561 346 A N 1.641 124.446 122.820 -0.025 0.000 2.095 346 A HA 0.356 4.685 4.320 0.015 0.000 0.212 346 A C 1.681 179.301 177.584 0.059 0.000 1.162 346 A CA 1.140 53.183 52.037 0.010 0.000 0.753 346 A CB -0.204 18.795 19.000 -0.002 0.000 0.840 346 A HN 1.487 nan 8.150 nan 0.000 0.468 347 N N -0.242 118.483 118.700 0.042 0.000 2.696 347 N HA -0.201 4.548 4.740 0.015 0.000 0.254 347 N C -0.007 175.544 175.510 0.068 0.000 0.988 347 N CA 1.675 54.753 53.050 0.046 0.000 0.775 347 N CB -1.015 37.492 38.487 0.034 0.000 0.933 347 N HN 0.806 nan 8.380 nan 0.000 0.539 348 R N -0.597 119.963 120.500 0.100 0.000 2.664 348 R HA 0.288 4.637 4.340 0.015 0.000 0.266 348 R C -1.921 174.458 176.300 0.131 0.000 1.046 348 R CA -0.704 55.462 56.100 0.109 0.000 0.885 348 R CB 1.390 31.788 30.300 0.163 0.000 1.254 348 R HN -0.015 nan 8.270 nan 0.000 0.465 349 D N 1.298 121.724 120.400 0.044 0.000 2.232 349 D HA 0.306 4.955 4.640 0.015 0.000 0.242 349 D C -0.651 175.595 176.300 -0.091 0.000 1.093 349 D CA -0.023 54.009 54.000 0.053 0.000 0.845 349 D CB 0.709 41.558 40.800 0.081 0.000 1.124 349 D HN 0.388 nan 8.370 nan 0.000 0.467 350 F N 1.218 121.106 119.950 -0.105 0.000 2.772 350 F HA 0.137 4.673 4.527 0.015 0.000 0.316 350 F C 1.920 177.344 175.800 -0.627 0.000 1.114 350 F CA -0.229 57.479 58.000 -0.487 0.000 1.191 350 F CB 0.577 39.319 39.000 -0.429 0.000 1.065 350 F HN 0.295 nan 8.300 nan 0.000 0.534 351 S N 0.527 116.146 115.700 -0.134 0.000 2.440 351 S HA -0.225 4.254 4.470 0.015 0.000 0.238 351 S C 1.916 176.481 174.600 -0.057 0.000 1.010 351 S CA 1.391 59.553 58.200 -0.063 0.000 0.972 351 S CB -0.704 62.518 63.200 0.037 0.000 0.774 351 S HN 0.604 nan 8.310 nan 0.000 0.501 352 F N 1.200 121.187 119.950 0.063 0.000 2.269 352 F HA 0.010 4.545 4.527 0.015 0.000 0.301 352 F C 1.710 177.572 175.800 0.103 0.000 1.082 352 F CA 0.247 58.293 58.000 0.076 0.000 1.360 352 F CB -0.859 38.177 39.000 0.060 0.000 1.041 352 F HN 0.071 nan 8.300 nan 0.000 0.512 353 I N 1.522 121.867 120.570 -0.375 0.000 2.264 353 I HA -0.258 3.921 4.170 0.015 0.000 0.248 353 I C 2.375 178.511 176.117 0.031 0.000 1.111 353 I CA 1.218 62.458 61.300 -0.100 0.000 1.382 353 I CB -0.950 37.008 38.000 -0.069 0.000 1.060 353 I HN 0.263 nan 8.210 nan 0.000 0.418 354 I N 0.741 121.322 120.570 0.019 0.000 2.676 354 I HA -0.162 4.017 4.170 0.015 0.000 0.259 354 I C 1.902 178.063 176.117 0.073 0.000 1.194 354 I CA 0.965 62.292 61.300 0.045 0.000 1.473 354 I CB -0.957 37.062 38.000 0.032 0.000 1.096 354 I HN 0.203 nan 8.210 nan 0.000 0.443 355 K N 0.926 121.389 120.400 0.105 0.000 2.444 355 K HA 0.153 4.482 4.320 0.015 0.000 0.193 355 K C 0.561 177.242 176.600 0.134 0.000 1.024 355 K CA 0.142 56.500 56.287 0.120 0.000 1.077 355 K CB 0.037 32.621 32.500 0.141 0.000 0.833 355 K HN 0.462 nan 8.250 nan 0.000 0.517 356 Q N 0.932 120.817 119.800 0.141 0.000 2.226 356 Q HA 0.274 4.623 4.340 0.015 0.000 0.256 356 Q C -0.441 175.622 176.000 0.105 0.000 0.962 356 Q CA -0.636 55.252 55.803 0.142 0.000 0.887 356 Q CB 1.286 30.128 28.738 0.172 0.000 1.282 356 Q HN 0.009 nan 8.270 nan 0.000 0.449 357 N N 0.365 119.131 118.700 0.109 0.000 2.430 357 N HA 0.642 5.391 4.740 0.015 0.000 0.298 357 N C 0.007 175.535 175.510 0.030 0.000 1.130 357 N CA 0.229 53.334 53.050 0.093 0.000 0.894 357 N CB 1.755 40.327 38.487 0.141 0.000 1.209 357 N HN 0.842 nan 8.380 nan 0.000 0.503 358 G N 0.392 109.189 108.800 -0.005 0.000 2.660 358 G HA2 -0.208 3.761 3.960 0.015 0.000 0.247 358 G HA3 -0.208 3.761 3.960 0.015 0.000 0.247 358 G C 0.515 175.258 174.900 -0.261 0.000 1.328 358 G CA 0.031 45.019 45.100 -0.186 0.000 0.884 358 G HN 0.593 nan 8.290 nan 0.000 0.531 359 M N -1.348 117.934 119.600 -0.531 0.000 2.495 359 M HA 0.547 5.036 4.480 0.015 0.000 0.237 359 M C -0.047 175.803 176.300 -0.751 0.000 1.131 359 M CA 0.583 55.512 55.300 -0.619 0.000 1.032 359 M CB 0.081 32.258 32.600 -0.704 0.000 1.513 359 M HN 0.205 nan 8.290 nan 0.000 0.488 360 F N 0.395 120.222 119.950 -0.206 0.000 2.538 360 F HA 0.759 5.294 4.527 0.014 0.000 0.325 360 F C 0.118 175.814 175.800 -0.173 0.000 1.066 360 F CA -0.840 57.045 58.000 -0.192 0.000 0.946 360 F CB 2.011 40.880 39.000 -0.218 0.000 1.199 360 F HN -0.085 nan 8.300 nan 0.000 0.473 361 S N 0.658 116.383 115.700 0.042 0.000 2.578 361 S HA 0.529 5.008 4.470 0.015 0.000 0.272 361 S C -1.851 172.756 174.600 0.012 0.000 1.145 361 S CA -0.739 57.455 58.200 -0.011 0.000 0.835 361 S CB 1.001 64.267 63.200 0.111 0.000 1.104 361 S HN 0.256 nan 8.310 nan 0.000 0.458 362 F N 2.685 122.706 119.950 0.118 0.000 2.411 362 F HA 0.284 4.820 4.527 0.015 0.000 0.355 362 F C 1.878 177.841 175.800 0.271 0.000 1.117 362 F CA -0.913 57.161 58.000 0.123 0.000 1.139 362 F CB 1.252 40.267 39.000 0.026 0.000 1.120 362 F HN 0.689 nan 8.300 nan 0.000 0.493 363 S N 1.368 117.358 115.700 0.483 0.000 2.453 363 S HA 0.123 4.602 4.470 0.015 0.000 0.231 363 S C 1.671 176.597 174.600 0.543 0.000 1.005 363 S CA 0.569 59.091 58.200 0.536 0.000 0.949 363 S CB -0.437 63.020 63.200 0.428 0.000 0.774 363 S HN 1.272 nan 8.310 nan 0.000 0.510 364 G N 0.190 109.215 108.800 0.375 0.000 2.141 364 G HA2 -0.171 3.798 3.960 0.015 0.000 0.231 364 G HA3 -0.171 3.798 3.960 0.015 0.000 0.231 364 G C -0.261 174.769 174.900 0.217 0.000 0.984 364 G CA 0.057 45.314 45.100 0.262 0.000 0.660 364 G HN 0.432 nan 8.290 nan 0.000 0.525 365 L N 1.849 123.210 121.223 0.231 0.000 2.375 365 L HA 0.691 5.040 4.340 0.015 0.000 0.271 365 L C 1.450 178.386 176.870 0.110 0.000 1.107 365 L CA 0.294 55.243 54.840 0.182 0.000 0.806 365 L CB 1.285 43.459 42.059 0.193 0.000 1.146 365 L HN 0.424 nan 8.230 nan 0.000 0.447 366 T N -1.199 113.406 114.554 0.085 0.000 2.899 366 T HA 0.276 4.635 4.350 0.015 0.000 0.284 366 T C 1.091 175.819 174.700 0.047 0.000 1.004 366 T CA -0.399 61.731 62.100 0.050 0.000 1.043 366 T CB 0.704 69.597 68.868 0.041 0.000 1.013 366 T HN 0.700 nan 8.240 nan 0.000 0.518 367 K N 0.792 121.208 120.400 0.028 0.000 2.113 367 K HA -0.222 4.107 4.320 0.015 0.000 0.208 367 K C 1.560 178.179 176.600 0.030 0.000 1.047 367 K CA 1.825 58.128 56.287 0.027 0.000 0.928 367 K CB -0.328 32.180 32.500 0.014 0.000 0.716 367 K HN 0.628 nan 8.250 nan 0.000 0.446 368 E N 1.177 121.395 120.200 0.031 0.000 2.106 368 E HA -0.124 4.235 4.350 0.015 0.000 0.192 368 E C 2.161 178.789 176.600 0.047 0.000 0.984 368 E CA 1.295 57.715 56.400 0.032 0.000 0.806 368 E CB -0.028 29.689 29.700 0.030 0.000 0.750 368 E HN 0.432 nan 8.360 nan 0.000 0.458 369 Q N -0.012 119.824 119.800 0.060 0.000 2.046 369 Q HA -0.109 4.240 4.340 0.015 0.000 0.200 369 Q C 2.436 178.485 176.000 0.082 0.000 0.975 369 Q CA 1.675 57.526 55.803 0.080 0.000 0.836 369 Q CB -0.144 28.650 28.738 0.092 0.000 0.896 369 Q HN 0.402 nan 8.270 nan 0.000 0.428 370 V N -0.999 118.956 119.914 0.070 0.000 2.626 370 V HA -0.179 3.950 4.120 0.015 0.000 0.252 370 V C 1.990 178.101 176.094 0.029 0.000 1.067 370 V CA 1.327 63.662 62.300 0.059 0.000 1.081 370 V CB -0.473 31.386 31.823 0.060 0.000 0.686 370 V HN 0.254 nan 8.190 nan 0.000 0.468 371 L N 1.721 122.958 121.223 0.025 0.000 2.044 371 L HA -0.038 4.311 4.340 0.015 0.000 0.205 371 L C 2.939 179.808 176.870 -0.002 0.000 1.075 371 L CA 2.468 57.307 54.840 -0.001 0.000 0.747 371 L CB -0.602 41.460 42.059 0.005 0.000 0.903 371 L HN 0.541 nan 8.230 nan 0.000 0.435 372 R N -1.041 119.480 120.500 0.035 0.000 2.148 372 R HA -0.111 4.238 4.340 0.015 0.000 0.223 372 R C 2.062 178.433 176.300 0.119 0.000 1.088 372 R CA 1.266 57.392 56.100 0.045 0.000 0.985 372 R CB -0.923 29.416 30.300 0.065 0.000 0.880 372 R HN 0.299 nan 8.270 nan 0.000 0.451 373 L N 1.593 122.921 121.223 0.175 0.000 2.131 373 L HA -0.067 4.282 4.340 0.015 0.000 0.210 373 L C 2.662 179.638 176.870 0.178 0.000 1.092 373 L CA 1.682 56.698 54.840 0.293 0.000 0.759 373 L CB -0.488 41.655 42.059 0.141 0.000 0.903 373 L HN 0.240 nan 8.230 nan 0.000 0.435 374 R N -0.796 119.690 120.500 -0.024 0.000 2.052 374 R HA -0.074 4.275 4.340 0.015 0.000 0.226 374 R C 2.049 178.227 176.300 -0.203 0.000 1.145 374 R CA 1.245 57.191 56.100 -0.257 0.000 0.952 374 R CB -0.168 29.873 30.300 -0.432 0.000 0.847 374 R HN 0.382 nan 8.270 nan 0.000 0.431 375 E N 0.370 120.488 120.200 -0.136 0.000 2.150 375 E HA -0.174 4.184 4.350 0.015 0.000 0.193 375 E C 1.679 178.199 176.600 -0.133 0.000 0.985 375 E CA 1.214 57.551 56.400 -0.105 0.000 0.814 375 E CB 0.108 29.762 29.700 -0.076 0.000 0.752 375 E HN 0.534 nan 8.360 nan 0.000 0.466 376 E N -0.971 119.107 120.200 -0.202 0.000 2.340 376 E HA 0.014 4.373 4.350 0.015 0.000 0.194 376 E C 0.804 176.984 176.600 -0.699 0.000 0.996 376 E CA 0.378 56.489 56.400 -0.482 0.000 0.869 376 E CB 0.280 29.560 29.700 -0.700 0.000 0.835 376 E HN 0.167 nan 8.360 nan 0.000 0.493 377 F N -1.431 118.517 119.950 -0.003 0.000 2.831 377 F HA 0.327 4.862 4.527 0.014 0.000 0.334 377 F C 1.343 177.174 175.800 0.052 0.000 1.071 377 F CA 0.195 58.208 58.000 0.021 0.000 1.172 377 F CB 1.297 40.311 39.000 0.022 0.000 1.054 377 F HN -0.002 nan 8.300 nan 0.000 0.572 378 G N 1.329 110.237 108.800 0.180 0.000 2.143 378 G HA2 -0.247 3.721 3.960 0.015 0.000 0.248 378 G HA3 -0.247 3.721 3.960 0.015 0.000 0.248 378 G C -0.168 174.957 174.900 0.375 0.000 0.991 378 G CA 0.208 45.465 45.100 0.262 0.000 0.689 378 G HN 0.166 nan 8.290 nan 0.000 0.522 379 V N 1.204 121.256 119.914 0.230 0.000 2.348 379 V HA 0.480 4.609 4.120 0.015 0.000 0.270 379 V C -0.060 176.117 176.094 0.138 0.000 1.037 379 V CA -0.808 61.629 62.300 0.228 0.000 0.872 379 V CB 0.501 32.405 31.823 0.135 0.000 1.002 379 V HN 0.238 nan 8.190 nan 0.000 0.464 380 Y N 3.566 123.923 120.300 0.095 0.000 2.326 380 Y HA 0.715 5.275 4.550 0.016 0.000 0.337 380 Y C 0.491 176.379 175.900 -0.019 0.000 1.023 380 Y CA -0.300 57.827 58.100 0.045 0.000 1.143 380 Y CB 1.543 40.014 38.460 0.018 0.000 1.183 380 Y HN 0.719 nan 8.280 nan 0.000 0.485 381 A N 2.031 124.915 122.820 0.107 0.000 2.532 381 A HA 0.814 5.142 4.320 0.015 0.000 0.290 381 A C -1.302 176.328 177.584 0.078 0.000 1.143 381 A CA -0.845 51.237 52.037 0.074 0.000 0.728 381 A CB 0.771 19.814 19.000 0.071 0.000 1.317 381 A HN 0.408 nan 8.150 nan 0.000 0.414 382 V N 1.199 121.160 119.914 0.079 0.000 2.775 382 V HA 0.371 4.499 4.120 0.015 0.000 0.299 382 V C 1.828 177.970 176.094 0.080 0.000 1.062 382 V CA 0.523 62.868 62.300 0.076 0.000 1.063 382 V CB 0.968 32.838 31.823 0.077 0.000 0.994 382 V HN 1.353 nan 8.190 nan 0.000 0.483 383 A N 3.302 126.158 122.820 0.060 0.000 2.042 383 A HA -0.168 4.161 4.320 0.015 0.000 0.222 383 A C 2.170 179.779 177.584 0.042 0.000 1.167 383 A CA 2.199 54.263 52.037 0.045 0.000 0.649 383 A CB -0.625 18.393 19.000 0.030 0.000 0.809 383 A HN 1.098 nan 8.150 nan 0.000 0.457 384 S N -2.098 113.637 115.700 0.059 0.000 2.607 384 S HA 0.355 4.834 4.470 0.015 0.000 0.224 384 S C 1.432 176.064 174.600 0.053 0.000 0.969 384 S CA 0.995 59.207 58.200 0.020 0.000 0.927 384 S CB -0.367 62.885 63.200 0.087 0.000 0.772 384 S HN 1.944 nan 8.310 nan 0.000 0.533 385 G N 1.369 110.252 108.800 0.138 0.000 2.157 385 G HA2 -0.293 3.676 3.960 0.015 0.000 0.248 385 G HA3 -0.293 3.676 3.960 0.015 0.000 0.248 385 G C 0.061 175.153 174.900 0.320 0.000 0.979 385 G CA 0.012 45.231 45.100 0.198 0.000 0.650 385 G HN 0.665 nan 8.290 nan 0.000 0.529 386 R N 0.363 121.073 120.500 0.351 0.000 2.347 386 R HA 0.500 4.849 4.340 0.015 0.000 0.304 386 R C 0.502 176.897 176.300 0.158 0.000 1.072 386 R CA 0.368 56.641 56.100 0.287 0.000 0.980 386 R CB 0.706 31.119 30.300 0.187 0.000 0.986 386 R HN 0.682 nan 8.270 nan 0.000 0.448 387 V N 1.728 121.713 119.914 0.119 0.000 2.769 387 V HA 0.460 4.589 4.120 0.015 0.000 0.312 387 V C -0.696 175.404 176.094 0.010 0.000 1.061 387 V CA -1.243 61.073 62.300 0.027 0.000 0.931 387 V CB 1.935 33.715 31.823 -0.072 0.000 1.010 387 V HN 0.712 nan 8.190 nan 0.000 0.433 388 N N 2.649 121.307 118.700 -0.070 0.000 2.437 388 N HA 0.315 5.064 4.740 0.015 0.000 0.259 388 N C 0.614 175.949 175.510 -0.293 0.000 0.983 388 N CA -0.221 52.695 53.050 -0.223 0.000 0.937 388 N CB 1.776 40.113 38.487 -0.249 0.000 1.122 388 N HN 0.600 nan 8.380 nan 0.000 0.499 389 V N 3.292 123.013 119.914 -0.321 0.000 2.594 389 V HA -0.171 3.958 4.120 0.015 0.000 0.253 389 V C 2.032 177.982 176.094 -0.240 0.000 1.069 389 V CA 2.082 64.212 62.300 -0.284 0.000 1.082 389 V CB -0.738 30.948 31.823 -0.229 0.000 0.680 389 V HN 0.796 nan 8.190 nan 0.000 0.469 390 A N 0.053 122.713 122.820 -0.268 0.000 2.239 390 A HA 0.153 4.482 4.320 0.015 0.000 0.209 390 A C 2.116 179.527 177.584 -0.289 0.000 1.171 390 A CA 1.091 52.965 52.037 -0.271 0.000 0.768 390 A CB -0.490 18.332 19.000 -0.296 0.000 0.790 390 A HN 0.532 nan 8.150 nan 0.000 0.478 391 G N -1.063 107.577 108.800 -0.266 0.000 2.939 391 G HA2 0.327 4.296 3.960 0.015 0.000 0.210 391 G HA3 0.327 4.296 3.960 0.015 0.000 0.210 391 G C 0.516 175.317 174.900 -0.165 0.000 1.160 391 G CA -0.259 44.703 45.100 -0.229 0.000 0.770 391 G HN 0.456 nan 8.290 nan 0.000 0.543 392 M N 1.780 121.280 119.600 -0.166 0.000 2.264 392 M HA 0.442 4.931 4.480 0.015 0.000 0.352 392 M C -0.069 176.181 176.300 -0.084 0.000 1.173 392 M CA -0.311 54.918 55.300 -0.117 0.000 1.075 392 M CB 1.971 34.486 32.600 -0.141 0.000 1.621 392 M HN 0.057 nan 8.290 nan 0.000 0.457 393 T N -1.644 112.882 114.554 -0.047 0.000 2.906 393 T HA 0.508 4.867 4.350 0.015 0.000 0.295 393 T C -2.334 172.360 174.700 -0.010 0.000 1.061 393 T CA -1.811 60.270 62.100 -0.031 0.000 1.000 393 T CB 1.864 70.718 68.868 -0.025 0.000 1.103 393 T HN 0.433 nan 8.240 nan 0.000 0.486 394 P HA -0.043 nan 4.420 nan 0.000 0.226 394 P C 0.471 177.774 177.300 0.005 0.000 1.146 394 P CA 0.891 63.994 63.100 0.004 0.000 0.773 394 P CB 0.197 31.900 31.700 0.005 0.000 0.772 395 D N 0.040 120.443 120.400 0.005 0.000 2.240 395 D HA -0.060 4.589 4.640 0.015 0.000 0.206 395 D C 1.471 177.778 176.300 0.012 0.000 0.963 395 D CA 0.889 54.894 54.000 0.008 0.000 0.863 395 D CB -0.282 40.524 40.800 0.010 0.000 0.973 395 D HN 0.322 nan 8.370 nan 0.000 0.501 396 N N 0.083 118.790 118.700 0.012 0.000 2.280 396 N HA -0.037 4.711 4.740 0.015 0.000 0.192 396 N C 1.495 177.017 175.510 0.020 0.000 1.109 396 N CA 0.106 53.168 53.050 0.020 0.000 0.855 396 N CB -0.223 38.278 38.487 0.024 0.000 0.974 396 N HN -0.052 nan 8.380 nan 0.000 0.482 397 M N 1.000 120.611 119.600 0.018 0.000 2.108 397 M HA 0.067 4.556 4.480 0.015 0.000 0.261 397 M C 1.876 178.186 176.300 0.016 0.000 1.066 397 M CA 1.389 56.708 55.300 0.032 0.000 1.107 397 M CB -0.642 31.977 32.600 0.031 0.000 1.356 397 M HN 0.319 nan 8.290 nan 0.000 0.406 398 A N 0.575 123.396 122.820 0.001 0.000 1.855 398 A HA -0.028 4.300 4.320 0.015 0.000 0.215 398 A C -0.309 177.263 177.584 -0.019 0.000 1.191 398 A CA 1.494 53.523 52.037 -0.015 0.000 0.613 398 A CB -2.255 16.738 19.000 -0.011 0.000 0.829 398 A HN 0.482 nan 8.150 nan 0.000 0.442 399 P HA -0.135 nan 4.420 nan 0.000 0.220 399 P C 1.751 179.038 177.300 -0.023 0.000 1.148 399 P CA 0.760 63.860 63.100 -0.001 0.000 0.803 399 P CB -0.108 31.610 31.700 0.029 0.000 0.782 400 L N -0.191 121.028 121.223 -0.006 0.000 1.988 400 L HA -0.139 4.209 4.340 0.015 0.000 0.207 400 L C 2.441 179.284 176.870 -0.046 0.000 1.071 400 L CA 1.917 56.756 54.840 -0.001 0.000 0.744 400 L CB -0.849 41.240 42.059 0.049 0.000 0.893 400 L HN 0.023 nan 8.230 nan 0.000 0.433 401 C N 0.159 119.432 119.300 -0.045 0.000 2.422 401 C HA -0.151 4.318 4.460 0.015 0.000 0.279 401 C C 2.471 177.360 174.990 -0.168 0.000 1.305 401 C CA 0.687 59.627 59.018 -0.130 0.000 1.757 401 C CB -0.976 26.665 27.740 -0.166 0.000 1.962 401 C HN 0.555 nan 8.230 nan 0.000 0.499 402 E N 0.960 121.073 120.200 -0.145 0.000 2.106 402 E HA -0.135 4.224 4.350 0.015 0.000 0.192 402 E C 2.374 178.797 176.600 -0.295 0.000 0.984 402 E CA 1.282 57.585 56.400 -0.161 0.000 0.806 402 E CB -0.207 29.433 29.700 -0.100 0.000 0.750 402 E HN 0.692 nan 8.360 nan 0.000 0.458 403 A N 1.349 123.918 122.820 -0.417 0.000 1.898 403 A HA -0.161 4.168 4.320 0.015 0.000 0.216 403 A C 2.105 179.358 177.584 -0.552 0.000 1.181 403 A CA 0.941 52.452 52.037 -0.878 0.000 0.620 403 A CB -0.369 18.182 19.000 -0.749 0.000 0.819 403 A HN 0.098 nan 8.150 nan 0.000 0.442 404 I N 0.124 120.523 120.570 -0.285 0.000 2.163 404 I HA -0.195 3.984 4.170 0.015 0.000 0.243 404 I C 2.511 178.541 176.117 -0.146 0.000 1.085 404 I CA 1.273 62.473 61.300 -0.167 0.000 1.347 404 I CB -1.543 36.358 38.000 -0.166 0.000 1.044 404 I HN 0.134 nan 8.210 nan 0.000 0.408 405 V N 1.237 121.049 119.914 -0.169 0.000 2.407 405 V HA -0.157 3.971 4.120 0.015 0.000 0.248 405 V C 1.745 177.796 176.094 -0.071 0.000 1.055 405 V CA 1.117 63.353 62.300 -0.106 0.000 1.049 405 V CB -1.084 30.674 31.823 -0.109 0.000 0.662 405 V HN 0.436 nan 8.190 nan 0.000 0.455 409 L N 0.000 121.259 121.223 0.060 0.000 2.949 409 L HA 0.000 4.349 4.340 0.015 0.000 0.249 409 L CA 0.000 54.890 54.840 0.083 0.000 0.813 409 L CB 0.000 42.116 42.059 0.094 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502