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 3jrp_1_A DATA FIRST_RESID 3 DATA SEQUENCE VIANAHNELI HDAVLDYYGK RLATCSSDKT IKIFEVEGET HKLIDTLTGH DATA SEQUENCE EGPVWRVDWA HPKFGTILAS CSYDGKVLIW KEENGRWSQI AVHAVHSASV DATA SEQUENCE NSVQWAPHEY GPLLLVASSD GKVSVVEFKE NGTTSPIIID AHAIGVNSAS DATA SEQUENCE WAPATXXXXX XXXXXKESRK FVTGGADNLV KIWKYNSDAQ TYVLESTLEG DATA SEQUENCE HSDWVRDVAW SPTVLLRSYL ASVSQDRTCI IWTQDNEQGP WKKTLLKEEK DATA SEQUENCE FPDVLWRASW SLSGNVLALS GGDNKVTLWK ENLEGKWEPA GEVHXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDGPCQXXX XXXXXXXXXX XDNAKLIMKE RRFTASYTFA DATA SEQUENCE KFSTGSMLLT KDIVGKSGVS IKRLPTE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.091 176.094 -0.005 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 I N 1.518 122.086 120.570 -0.004 0.000 2.389 4 I HA 0.835 5.007 4.170 0.004 0.000 0.288 4 I C -0.420 175.697 176.117 -0.001 0.000 0.999 4 I CA -0.381 60.918 61.300 -0.002 0.000 1.129 4 I CB 1.499 39.499 38.000 -0.000 0.000 1.288 4 I HN 0.221 nan 8.210 nan 0.000 0.444 5 A N 6.538 129.359 122.820 0.001 0.000 2.318 5 A HA 0.599 4.922 4.320 0.004 0.000 0.324 5 A C -1.040 176.548 177.584 0.007 0.000 1.170 5 A CA -0.774 51.265 52.037 0.002 0.000 0.810 5 A CB 0.762 19.762 19.000 0.001 0.000 1.198 5 A HN 0.762 nan 8.150 nan 0.000 0.484 6 N N 1.532 120.239 118.700 0.011 0.000 2.501 6 N HA 0.509 5.252 4.740 0.004 0.000 0.245 6 N C -0.343 175.185 175.510 0.030 0.000 0.974 6 N CA 0.062 53.122 53.050 0.018 0.000 0.941 6 N CB 1.838 40.336 38.487 0.018 0.000 1.122 6 N HN 0.780 nan 8.380 nan 0.000 0.507 7 A N 1.464 124.305 122.820 0.034 0.000 2.294 7 A HA 0.430 4.752 4.320 0.004 0.000 0.330 7 A C -0.022 177.620 177.584 0.096 0.000 1.133 7 A CA -0.423 51.646 52.037 0.053 0.000 0.836 7 A CB 0.808 19.826 19.000 0.030 0.000 1.190 7 A HN 0.752 nan 8.150 nan 0.000 0.492 8 H N 0.601 119.672 119.070 0.002 0.000 2.408 8 H HA 0.299 4.857 4.556 0.004 0.000 0.345 8 H C 0.606 175.936 175.328 0.004 0.000 1.547 8 H CA -0.036 56.015 56.048 0.006 0.000 1.447 8 H CB 0.515 30.285 29.762 0.014 0.000 1.686 8 H HN 0.642 nan 8.280 nan 0.000 0.625 9 N N 1.278 119.478 118.700 -0.833 0.000 3.103 9 N HA -0.017 4.725 4.740 0.004 0.000 0.305 9 N C -0.966 174.365 175.510 -0.298 0.000 1.232 9 N CA -0.130 52.622 53.050 -0.497 0.000 1.190 9 N CB -0.368 37.824 38.487 -0.493 0.000 1.461 9 N HN 0.339 nan 8.380 nan 0.000 0.538 10 E N 1.054 121.177 120.200 -0.129 0.000 1.861 10 E HA 0.083 4.436 4.350 0.004 0.000 0.263 10 E C 0.401 176.985 176.600 -0.027 0.000 1.137 10 E CA -0.152 56.225 56.400 -0.038 0.000 0.944 10 E CB 0.057 29.759 29.700 0.002 0.000 1.092 10 E HN 0.625 nan 8.360 nan 0.000 0.420 11 L N 0.731 121.937 121.223 -0.028 0.000 3.062 11 L HA 0.505 4.847 4.340 0.004 0.000 0.255 11 L C -0.099 176.796 176.870 0.041 0.000 1.274 11 L CA -0.484 54.352 54.840 -0.006 0.000 1.047 11 L CB -0.157 41.875 42.059 -0.045 0.000 1.402 11 L HN 0.183 nan 8.230 nan 0.000 0.550 12 I N 0.731 121.352 120.570 0.085 0.000 2.752 12 I HA -0.119 4.053 4.170 0.004 0.000 0.289 12 I C 1.282 177.555 176.117 0.260 0.000 1.197 12 I CA 0.388 61.776 61.300 0.148 0.000 1.432 12 I CB 0.492 38.614 38.000 0.204 0.000 1.359 12 I HN 0.354 nan 8.210 nan 0.000 0.571 13 H N 2.786 121.879 119.070 0.039 0.000 2.681 13 H HA 0.204 4.762 4.556 0.004 0.000 0.268 13 H C -0.420 174.749 175.328 -0.265 0.000 0.967 13 H CA 0.234 56.312 56.048 0.050 0.000 1.233 13 H CB 0.645 30.365 29.762 -0.069 0.000 1.445 13 H HN 0.725 nan 8.280 nan 0.000 0.494 14 D N -0.749 119.365 120.400 -0.477 0.000 2.623 14 D HA 0.599 5.242 4.640 0.004 0.000 0.241 14 D C -1.608 174.305 176.300 -0.646 0.000 1.241 14 D CA -0.129 53.332 54.000 -0.898 0.000 0.788 14 D CB 1.705 42.318 40.800 -0.312 0.000 1.413 14 D HN 0.264 nan 8.370 nan 0.000 0.429 15 A N 0.824 123.302 122.820 -0.570 0.000 2.594 15 A HA 0.763 5.085 4.320 0.004 0.000 0.295 15 A C -1.732 175.855 177.584 0.005 0.000 1.071 15 A CA -0.635 51.327 52.037 -0.125 0.000 0.685 15 A CB 1.862 20.916 19.000 0.090 0.000 1.285 15 A HN 0.782 nan 8.150 nan 0.000 0.405 16 V N 2.421 122.402 119.914 0.113 0.000 2.777 16 V HA 0.568 4.691 4.120 0.004 0.000 0.306 16 V C -1.535 174.820 176.094 0.435 0.000 1.112 16 V CA -0.566 61.880 62.300 0.242 0.000 0.917 16 V CB 1.646 33.600 31.823 0.218 0.000 1.018 16 V HN 0.975 nan 8.190 nan 0.000 0.426 17 L N 5.919 127.342 121.223 0.333 0.000 2.289 17 L HA 0.508 4.850 4.340 0.004 0.000 0.285 17 L C 0.192 177.146 176.870 0.140 0.000 1.049 17 L CA -0.551 54.425 54.840 0.225 0.000 0.804 17 L CB 1.577 43.709 42.059 0.122 0.000 1.195 17 L HN 0.956 nan 8.230 nan 0.000 0.428 18 D N 2.377 122.626 120.400 -0.253 0.000 2.314 18 D HA -0.197 4.446 4.640 0.004 0.000 0.252 18 D C 0.716 176.875 176.300 -0.236 0.000 1.295 18 D CA 0.128 53.803 54.000 -0.542 0.000 0.995 18 D CB 0.273 40.413 40.800 -1.100 0.000 1.125 18 D HN 0.520 nan 8.370 nan 0.000 0.537 19 Y N -0.937 119.070 120.300 -0.488 0.000 2.421 19 Y HA -0.113 4.440 4.550 0.005 0.000 0.292 19 Y C 1.431 177.102 175.900 -0.381 0.000 1.136 19 Y CA 1.257 59.075 58.100 -0.471 0.000 1.255 19 Y CB -0.061 37.960 38.460 -0.731 0.000 0.991 19 Y HN 0.394 nan 8.280 nan 0.000 0.552 20 Y N -2.160 118.076 120.300 -0.107 0.000 2.464 20 Y HA 0.339 4.892 4.550 0.004 0.000 0.288 20 Y C 1.879 177.717 175.900 -0.104 0.000 1.133 20 Y CA 0.097 58.122 58.100 -0.125 0.000 1.223 20 Y CB 0.357 38.776 38.460 -0.069 0.000 1.187 20 Y HN -0.062 nan 8.280 nan 0.000 0.539 21 G N 0.619 109.439 108.800 0.034 0.000 2.155 21 G HA2 -0.170 3.792 3.960 0.004 0.000 0.135 21 G HA3 -0.170 3.792 3.960 0.004 0.000 0.135 21 G C 0.451 175.379 174.900 0.046 0.000 1.023 21 G CA -0.112 45.005 45.100 0.027 0.000 0.688 21 G HN 0.322 nan 8.290 nan 0.000 0.499 22 K N -1.105 119.315 120.400 0.033 0.000 2.380 22 K HA 0.243 4.565 4.320 0.004 0.000 0.198 22 K C 0.853 177.468 176.600 0.025 0.000 1.070 22 K CA -0.154 56.163 56.287 0.049 0.000 1.040 22 K CB 0.997 33.540 32.500 0.071 0.000 0.903 22 K HN 0.135 nan 8.250 nan 0.000 0.549 23 R N 1.556 122.011 120.500 -0.076 0.000 2.476 23 R HA 0.328 4.670 4.340 0.004 0.000 0.305 23 R C -1.778 174.557 176.300 0.058 0.000 0.965 23 R CA -0.560 55.501 56.100 -0.064 0.000 0.867 23 R CB 1.007 31.088 30.300 -0.366 0.000 1.176 23 R HN -0.062 nan 8.270 nan 0.000 0.447 24 L N 2.854 124.235 121.223 0.263 0.000 2.334 24 L HA 0.909 5.251 4.340 0.004 0.000 0.276 24 L C -1.282 175.869 176.870 0.468 0.000 1.014 24 L CA -0.298 54.741 54.840 0.331 0.000 0.815 24 L CB 2.044 44.158 42.059 0.091 0.000 1.268 24 L HN 0.760 nan 8.230 nan 0.000 0.428 25 A N 2.415 125.484 122.820 0.416 0.000 2.374 25 A HA 0.786 5.108 4.320 0.004 0.000 0.305 25 A C -0.572 177.048 177.584 0.060 0.000 1.053 25 A CA -0.008 52.126 52.037 0.163 0.000 0.726 25 A CB 1.255 20.167 19.000 -0.147 0.000 1.229 25 A HN 0.807 nan 8.150 nan 0.000 0.431 26 T N -1.146 113.439 114.554 0.052 0.000 2.893 26 T HA 0.701 5.053 4.350 0.004 0.000 0.291 26 T C -0.148 174.516 174.700 -0.060 0.000 1.028 26 T CA -0.410 61.697 62.100 0.012 0.000 0.995 26 T CB 0.746 69.675 68.868 0.100 0.000 1.051 26 T HN 1.699 nan 8.240 nan 0.000 0.470 27 C N 1.217 120.461 119.300 -0.092 0.000 2.707 27 C HA 1.017 5.480 4.460 0.004 0.000 0.313 27 C C 0.149 175.086 174.990 -0.088 0.000 1.209 27 C CA -0.422 58.525 59.018 -0.118 0.000 1.635 27 C CB 0.906 28.553 27.740 -0.156 0.000 2.206 27 C HN 1.349 nan 8.230 nan 0.000 0.485 28 S N 0.596 116.223 115.700 -0.122 0.000 2.720 28 S HA 0.581 5.053 4.470 0.004 0.000 0.287 28 S C 0.312 174.777 174.600 -0.226 0.000 1.168 28 S CA -0.074 58.060 58.200 -0.109 0.000 0.832 28 S CB 1.119 64.284 63.200 -0.058 0.000 1.166 28 S HN 0.849 nan 8.310 nan 0.000 0.493 29 S N 0.928 116.499 115.700 -0.214 0.000 2.453 29 S HA -0.043 4.430 4.470 0.004 0.000 0.231 29 S C 1.004 175.465 174.600 -0.232 0.000 1.005 29 S CA 1.253 59.273 58.200 -0.300 0.000 0.949 29 S CB -0.724 62.347 63.200 -0.215 0.000 0.774 29 S HN 0.903 nan 8.310 nan 0.000 0.510 30 D N 0.932 121.236 120.400 -0.160 0.000 2.338 30 D HA 0.023 4.666 4.640 0.004 0.000 0.239 30 D C 0.405 176.637 176.300 -0.113 0.000 1.095 30 D CA 0.114 54.043 54.000 -0.119 0.000 0.888 30 D CB -0.540 40.208 40.800 -0.087 0.000 0.899 30 D HN 0.262 nan 8.370 nan 0.000 0.525 31 K N -1.887 118.421 120.400 -0.153 0.000 3.512 31 K HA -0.158 4.165 4.320 0.004 0.000 0.309 31 K C -0.096 176.463 176.600 -0.069 0.000 1.350 31 K CA 1.303 57.521 56.287 -0.115 0.000 0.960 31 K CB -2.483 29.980 32.500 -0.063 0.000 1.290 31 K HN 0.559 nan 8.250 nan 0.000 0.454 32 T N -1.074 113.422 114.554 -0.096 0.000 2.925 32 T HA 0.764 5.116 4.350 0.004 0.000 0.285 32 T C 0.081 174.693 174.700 -0.147 0.000 1.021 32 T CA -0.974 61.062 62.100 -0.106 0.000 1.042 32 T CB 1.875 70.687 68.868 -0.093 0.000 1.037 32 T HN 0.178 nan 8.240 nan 0.000 0.481 33 I N 1.771 122.203 120.570 -0.231 0.000 2.433 33 I HA 0.454 4.627 4.170 0.004 0.000 0.292 33 I C 0.068 175.980 176.117 -0.341 0.000 1.001 33 I CA -0.978 60.138 61.300 -0.307 0.000 1.119 33 I CB 1.986 39.691 38.000 -0.491 0.000 1.289 33 I HN 0.532 nan 8.210 nan 0.000 0.438 34 K N 6.168 126.421 120.400 -0.244 0.000 2.203 34 K HA 0.653 4.975 4.320 0.004 0.000 0.251 34 K C -1.142 175.280 176.600 -0.297 0.000 0.944 34 K CA -0.861 55.253 56.287 -0.288 0.000 0.829 34 K CB 2.523 34.925 32.500 -0.164 0.000 1.125 34 K HN 0.349 nan 8.250 nan 0.000 0.430 35 I N 3.308 123.612 120.570 -0.444 0.000 2.389 35 I HA 0.342 4.515 4.170 0.004 0.000 0.288 35 I C -0.717 175.229 176.117 -0.286 0.000 0.999 35 I CA -0.561 60.592 61.300 -0.244 0.000 1.129 35 I CB 0.564 38.387 38.000 -0.296 0.000 1.288 35 I HN 0.472 nan 8.210 nan 0.000 0.444 36 F N 3.446 123.438 119.950 0.070 0.000 2.469 36 F HA 0.342 4.872 4.527 0.004 0.000 0.332 36 F C 0.884 176.748 175.800 0.107 0.000 1.103 36 F CA -0.757 57.288 58.000 0.075 0.000 0.979 36 F CB 1.531 40.551 39.000 0.034 0.000 1.137 36 F HN 0.414 nan 8.300 nan 0.000 0.463 37 E N 2.806 123.169 120.200 0.271 0.000 2.052 37 E HA 0.346 4.698 4.350 0.004 0.000 0.283 37 E C -1.302 175.431 176.600 0.221 0.000 1.071 37 E CA -0.339 56.182 56.400 0.201 0.000 0.851 37 E CB 0.804 30.591 29.700 0.146 0.000 1.066 37 E HN 0.407 nan 8.360 nan 0.000 0.396 38 V N 4.764 124.794 119.914 0.193 0.000 2.406 38 V HA 0.248 4.370 4.120 0.004 0.000 0.272 38 V C -0.258 175.919 176.094 0.139 0.000 1.043 38 V CA -0.172 62.255 62.300 0.213 0.000 0.915 38 V CB 1.266 33.201 31.823 0.187 0.000 0.988 38 V HN 0.693 nan 8.190 nan 0.000 0.466 39 E N 3.409 123.682 120.200 0.121 0.000 2.334 39 E HA 0.562 4.915 4.350 0.004 0.000 0.280 39 E C 0.231 176.855 176.600 0.042 0.000 0.899 39 E CA 0.761 57.202 56.400 0.069 0.000 0.813 39 E CB 1.285 31.018 29.700 0.055 0.000 1.318 39 E HN 0.891 nan 8.360 nan 0.000 0.399 40 G N 3.846 112.665 108.800 0.032 0.000 2.523 40 G HA2 -0.322 3.640 3.960 0.004 0.000 0.271 40 G HA3 -0.322 3.640 3.960 0.004 0.000 0.271 40 G C 0.436 175.332 174.900 -0.006 0.000 1.146 40 G CA 0.318 45.423 45.100 0.009 0.000 0.961 40 G HN 0.517 nan 8.290 nan 0.000 0.549 41 E N 0.218 120.387 120.200 -0.051 0.000 2.603 41 E HA 0.365 4.718 4.350 0.004 0.000 0.211 41 E C 0.141 176.586 176.600 -0.259 0.000 0.995 41 E CA 0.372 56.703 56.400 -0.115 0.000 0.990 41 E CB 1.100 30.751 29.700 -0.083 0.000 1.036 41 E HN 0.305 nan 8.360 nan 0.000 0.475 42 T N -0.182 114.244 114.554 -0.214 0.000 2.856 42 T HA 0.326 4.679 4.350 0.004 0.000 0.283 42 T C -1.184 173.408 174.700 -0.181 0.000 1.008 42 T CA -0.504 61.446 62.100 -0.250 0.000 0.997 42 T CB 0.775 69.589 68.868 -0.089 0.000 0.992 42 T HN 0.103 nan 8.240 nan 0.000 0.454 43 H N 2.113 121.203 119.070 0.032 0.000 2.481 43 H HA 0.440 4.998 4.556 0.005 0.000 0.333 43 H C -0.199 175.265 175.328 0.227 0.000 1.066 43 H CA -0.842 55.259 56.048 0.089 0.000 1.209 43 H CB 1.329 31.035 29.762 -0.092 0.000 1.445 43 H HN 0.181 nan 8.280 nan 0.000 0.488 44 K N 3.156 123.795 120.400 0.399 0.000 2.316 44 K HA 0.150 4.473 4.320 0.004 0.000 0.267 44 K C -0.770 175.990 176.600 0.266 0.000 1.025 44 K CA -0.902 55.558 56.287 0.289 0.000 0.896 44 K CB 1.088 33.687 32.500 0.165 0.000 1.124 44 K HN 0.296 nan 8.250 nan 0.000 0.451 45 L N 5.989 127.300 121.223 0.147 0.000 2.490 45 L HA 0.066 4.409 4.340 0.004 0.000 0.274 45 L C 0.626 177.391 176.870 -0.176 0.000 1.201 45 L CA 0.853 55.474 54.840 -0.365 0.000 0.869 45 L CB 0.348 42.180 42.059 -0.379 0.000 1.123 45 L HN 0.752 nan 8.230 nan 0.000 0.484 46 I N -0.869 119.576 120.570 -0.209 0.000 4.624 46 I HA 0.518 4.690 4.170 0.004 0.000 0.327 46 I C -0.468 175.614 176.117 -0.059 0.000 1.295 46 I CA -0.082 61.183 61.300 -0.059 0.000 1.267 46 I CB 0.845 38.872 38.000 0.045 0.000 1.249 46 I HN 0.488 nan 8.210 nan 0.000 0.440 47 D N 0.906 121.206 120.400 -0.167 0.000 2.836 47 D HA 0.324 4.966 4.640 0.004 0.000 0.215 47 D C -1.341 174.775 176.300 -0.306 0.000 1.255 47 D CA 0.032 53.931 54.000 -0.168 0.000 0.822 47 D CB 2.593 43.353 40.800 -0.066 0.000 1.656 47 D HN -0.054 nan 8.370 nan 0.000 0.511 48 T N 3.475 117.881 114.554 -0.247 0.000 2.770 48 T HA 0.446 4.798 4.350 0.004 0.000 0.297 48 T C 0.143 174.661 174.700 -0.304 0.000 0.997 48 T CA -0.502 61.433 62.100 -0.274 0.000 0.949 48 T CB 0.299 69.059 68.868 -0.180 0.000 0.941 48 T HN 0.161 nan 8.240 nan 0.000 0.457 49 L N 3.471 124.405 121.223 -0.482 0.000 2.305 49 L HA 0.511 4.853 4.340 0.004 0.000 0.281 49 L C 0.584 177.178 176.870 -0.459 0.000 1.085 49 L CA -0.451 54.003 54.840 -0.644 0.000 0.813 49 L CB 0.793 42.050 42.059 -1.336 0.000 1.157 49 L HN 0.522 nan 8.230 nan 0.000 0.436 50 T N 1.516 115.947 114.554 -0.205 0.000 2.893 50 T HA 0.672 5.024 4.350 0.004 0.000 0.293 50 T C 0.521 175.335 174.700 0.191 0.000 1.027 50 T CA 0.162 62.250 62.100 -0.021 0.000 0.988 50 T CB 2.016 70.877 68.868 -0.011 0.000 1.043 50 T HN 0.907 nan 8.240 nan 0.000 0.461 51 G N 1.105 109.993 108.800 0.145 0.000 3.990 51 G HA2 -0.019 3.943 3.960 0.004 0.000 0.213 51 G HA3 -0.019 3.943 3.960 0.004 0.000 0.213 51 G C -0.209 174.680 174.900 -0.017 0.000 0.849 51 G CA -0.398 44.757 45.100 0.091 0.000 0.857 51 G HN 0.657 nan 8.290 nan 0.000 0.484 52 H N 1.168 120.304 119.070 0.109 0.000 2.683 52 H HA 0.358 4.917 4.556 0.004 0.000 0.339 52 H C 0.314 175.641 175.328 -0.001 0.000 1.081 52 H CA 0.471 56.541 56.048 0.038 0.000 1.432 52 H CB 1.496 31.260 29.762 0.003 0.000 1.462 52 H HN 0.352 nan 8.280 nan 0.000 0.557 53 E N 1.424 121.705 120.200 0.136 0.000 2.444 53 E HA 0.245 4.597 4.350 0.004 0.000 0.191 53 E C 0.652 177.282 176.600 0.049 0.000 1.041 53 E CA -0.318 56.123 56.400 0.067 0.000 0.883 53 E CB 0.896 30.628 29.700 0.053 0.000 1.024 53 E HN 0.723 nan 8.360 nan 0.000 0.470 54 G N 0.973 109.789 108.800 0.026 0.000 2.600 54 G HA2 0.320 4.283 3.960 0.004 0.000 0.293 54 G HA3 0.320 4.283 3.960 0.004 0.000 0.293 54 G C -3.064 171.704 174.900 -0.221 0.000 1.408 54 G CA -1.419 43.658 45.100 -0.038 0.000 0.782 54 G HN -0.262 nan 8.290 nan 0.000 0.482 55 P HA 0.215 nan 4.420 nan 0.000 0.262 55 P C -0.110 176.579 177.300 -1.018 0.000 1.182 55 P CA -0.088 62.564 63.100 -0.747 0.000 0.761 55 P CB 0.827 31.881 31.700 -1.076 0.000 0.795 56 V N 4.511 123.932 119.914 -0.822 0.000 2.383 56 V HA 0.160 4.282 4.120 0.004 0.000 0.275 56 V C 0.703 176.403 176.094 -0.656 0.000 1.036 56 V CA 0.010 61.876 62.300 -0.725 0.000 0.889 56 V CB 0.803 32.363 31.823 -0.438 0.000 0.985 56 V HN 0.722 nan 8.190 nan 0.000 0.459 57 W N 3.016 124.170 121.300 -0.244 0.000 2.574 57 W HA 0.239 4.900 4.660 0.003 0.000 0.282 57 W C 1.094 177.580 176.519 -0.055 0.000 1.197 57 W CA -0.312 56.898 57.345 -0.224 0.000 1.376 57 W CB 0.352 29.716 29.460 -0.159 0.000 1.091 57 W HN 0.369 nan 8.180 nan 0.000 0.569 58 R N 0.128 120.703 120.500 0.125 0.000 2.836 58 R HA 0.599 4.942 4.340 0.004 0.000 0.269 58 R C -0.911 175.376 176.300 -0.020 0.000 1.010 58 R CA -0.896 55.238 56.100 0.056 0.000 0.930 58 R CB 1.623 31.973 30.300 0.082 0.000 1.218 58 R HN -0.172 nan 8.270 nan 0.000 0.473 59 V N -2.092 117.797 119.914 -0.041 0.000 3.012 59 V HA 0.686 4.808 4.120 0.004 0.000 0.307 59 V C -1.344 174.726 176.094 -0.040 0.000 1.166 59 V CA -0.893 61.360 62.300 -0.078 0.000 0.974 59 V CB 2.590 34.308 31.823 -0.175 0.000 1.040 59 V HN 0.745 nan 8.190 nan 0.000 0.428 60 D N 1.614 122.006 120.400 -0.013 0.000 2.966 60 D HA 0.480 5.122 4.640 0.004 0.000 0.222 60 D C -1.411 175.081 176.300 0.320 0.000 1.292 60 D CA -0.100 54.002 54.000 0.170 0.000 0.907 60 D CB 1.537 42.495 40.800 0.264 0.000 1.621 60 D HN 0.661 nan 8.370 nan 0.000 0.557 61 W N 2.881 124.401 121.300 0.366 0.000 2.218 61 W HA 0.600 5.262 4.660 0.004 0.000 0.326 61 W C 0.868 177.425 176.519 0.065 0.000 1.276 61 W CA -0.636 56.855 57.345 0.245 0.000 1.210 61 W CB 0.982 30.526 29.460 0.140 0.000 1.143 61 W HN 0.437 nan 8.180 nan 0.000 0.563 62 A N 2.039 124.777 122.820 -0.137 0.000 2.272 62 A HA 0.224 4.546 4.320 0.004 0.000 0.275 62 A C -0.802 176.724 177.584 -0.096 0.000 1.096 62 A CA -0.502 51.090 52.037 -0.741 0.000 0.822 62 A CB 0.023 18.249 19.000 -1.290 0.000 1.088 62 A HN 0.743 nan 8.150 nan 0.000 0.495 63 H N 0.307 119.348 119.070 -0.048 0.000 2.848 63 H HA 0.246 4.804 4.556 0.004 0.000 0.341 63 H C -1.830 173.343 175.328 -0.257 0.000 1.060 63 H CA -0.796 55.149 56.048 -0.171 0.000 1.444 63 H CB 0.899 30.532 29.762 -0.215 0.000 1.446 63 H HN 0.261 nan 8.280 nan 0.000 0.583 64 P HA -0.211 nan 4.420 nan 0.000 0.220 64 P C 0.665 177.820 177.300 -0.241 0.000 1.144 64 P CA 1.698 64.561 63.100 -0.395 0.000 0.800 64 P CB 0.040 31.419 31.700 -0.536 0.000 0.772 65 K N -0.831 119.421 120.400 -0.248 0.000 2.574 65 K HA -0.037 4.286 4.320 0.004 0.000 0.193 65 K C 0.482 176.769 176.600 -0.521 0.000 1.035 65 K CA 0.941 57.000 56.287 -0.379 0.000 0.982 65 K CB -0.762 31.429 32.500 -0.514 0.000 0.795 65 K HN 0.180 nan 8.250 nan 0.000 0.491 66 F N 0.823 120.765 119.950 -0.012 0.000 2.683 66 F HA 0.311 4.843 4.527 0.007 0.000 0.306 66 F C 1.079 176.875 175.800 -0.006 0.000 1.102 66 F CA -0.085 57.915 58.000 0.000 0.000 1.244 66 F CB 1.225 40.219 39.000 -0.010 0.000 1.029 66 F HN 0.288 nan 8.300 nan 0.000 0.545 67 G N 0.501 109.344 108.800 0.071 0.000 2.660 67 G HA2 -0.198 3.764 3.960 0.004 0.000 0.215 67 G HA3 -0.198 3.764 3.960 0.004 0.000 0.215 67 G C -0.451 174.468 174.900 0.031 0.000 1.345 67 G CA -0.770 44.350 45.100 0.034 0.000 0.877 67 G HN -0.014 nan 8.290 nan 0.000 0.549 68 T N 1.276 115.841 114.554 0.018 0.000 2.875 68 T HA 0.578 4.930 4.350 0.004 0.000 0.307 68 T C 0.341 175.172 174.700 0.219 0.000 1.013 68 T CA 0.276 62.432 62.100 0.094 0.000 0.970 68 T CB -0.149 68.713 68.868 -0.010 0.000 0.986 68 T HN 0.552 nan 8.240 nan 0.000 0.536 69 I N 3.962 124.734 120.570 0.336 0.000 2.466 69 I HA 0.470 4.642 4.170 0.004 0.000 0.289 69 I C -0.888 175.497 176.117 0.446 0.000 1.026 69 I CA -1.069 60.423 61.300 0.320 0.000 1.078 69 I CB 2.083 40.109 38.000 0.045 0.000 1.249 69 I HN 0.323 nan 8.210 nan 0.000 0.429 70 L N 6.301 127.796 121.223 0.453 0.000 2.346 70 L HA 0.882 5.225 4.340 0.004 0.000 0.274 70 L C -0.537 176.577 176.870 0.406 0.000 1.007 70 L CA -0.157 54.790 54.840 0.180 0.000 0.818 70 L CB 1.746 43.615 42.059 -0.315 0.000 1.284 70 L HN 0.682 nan 8.230 nan 0.000 0.424 71 A N 2.752 125.787 122.820 0.358 0.000 2.331 71 A HA 0.817 5.140 4.320 0.004 0.000 0.320 71 A C -0.842 176.828 177.584 0.144 0.000 1.138 71 A CA -0.119 52.069 52.037 0.252 0.000 0.790 71 A CB 1.107 20.122 19.000 0.025 0.000 1.206 71 A HN 0.808 nan 8.150 nan 0.000 0.470 72 S N 0.515 116.351 115.700 0.227 0.000 2.536 72 S HA 0.732 5.205 4.470 0.004 0.000 0.287 72 S C -0.281 174.428 174.600 0.181 0.000 1.101 72 S CA -0.422 57.898 58.200 0.201 0.000 0.950 72 S CB 0.713 64.117 63.200 0.341 0.000 1.056 72 S HN 1.802 nan 8.310 nan 0.000 0.481 73 C N 0.500 119.809 119.300 0.015 0.000 2.614 73 C HA 0.985 5.448 4.460 0.004 0.000 0.320 73 C C 0.046 174.891 174.990 -0.242 0.000 1.200 73 C CA -0.535 58.464 59.018 -0.033 0.000 1.700 73 C CB 0.863 28.610 27.740 0.013 0.000 2.275 73 C HN 1.052 nan 8.230 nan 0.000 0.492 74 S N -0.426 115.128 115.700 -0.243 0.000 2.618 74 S HA 0.476 4.949 4.470 0.004 0.000 0.277 74 S C -0.208 174.359 174.600 -0.056 0.000 1.138 74 S CA -0.430 57.535 58.200 -0.392 0.000 0.844 74 S CB 1.188 63.982 63.200 -0.675 0.000 1.127 74 S HN 1.066 nan 8.310 nan 0.000 0.474 75 Y N 1.942 122.114 120.300 -0.214 0.000 2.483 75 Y HA -0.041 4.513 4.550 0.006 0.000 0.291 75 Y C 1.533 177.461 175.900 0.047 0.000 1.143 75 Y CA 2.350 60.527 58.100 0.128 0.000 1.289 75 Y CB -0.089 38.451 38.460 0.133 0.000 0.983 75 Y HN 0.796 nan 8.280 nan 0.000 0.556 76 D N -0.905 119.507 120.400 0.019 0.000 2.371 76 D HA 0.048 4.690 4.640 0.004 0.000 0.234 76 D C 1.751 178.025 176.300 -0.043 0.000 1.049 76 D CA 0.789 54.786 54.000 -0.004 0.000 0.907 76 D CB -0.793 40.049 40.800 0.070 0.000 0.891 76 D HN 0.380 nan 8.370 nan 0.000 0.531 77 G N -0.258 108.501 108.800 -0.068 0.000 2.153 77 G HA2 -0.325 3.637 3.960 0.004 0.000 0.252 77 G HA3 -0.325 3.637 3.960 0.004 0.000 0.252 77 G C 0.053 174.957 174.900 0.008 0.000 0.994 77 G CA 0.405 45.475 45.100 -0.049 0.000 0.698 77 G HN 0.524 nan 8.290 nan 0.000 0.521 78 K N -0.762 119.667 120.400 0.049 0.000 2.318 78 K HA 0.709 5.032 4.320 0.004 0.000 0.249 78 K C -0.540 176.161 176.600 0.168 0.000 0.942 78 K CA -0.956 55.384 56.287 0.089 0.000 0.808 78 K CB 3.040 35.592 32.500 0.086 0.000 1.189 78 K HN 0.019 nan 8.250 nan 0.000 0.428 79 V N 3.638 123.650 119.914 0.165 0.000 2.459 79 V HA 0.427 4.549 4.120 0.004 0.000 0.295 79 V C -0.671 175.486 176.094 0.105 0.000 1.029 79 V CA -0.836 61.573 62.300 0.182 0.000 0.874 79 V CB 1.326 33.255 31.823 0.177 0.000 0.985 79 V HN 0.542 nan 8.190 nan 0.000 0.438 80 L N 5.521 126.800 121.223 0.094 0.000 2.341 80 L HA 0.593 4.935 4.340 0.004 0.000 0.278 80 L C -0.888 175.827 176.870 -0.257 0.000 1.005 80 L CA -0.689 54.021 54.840 -0.217 0.000 0.818 80 L CB 1.982 43.757 42.059 -0.473 0.000 1.259 80 L HN 0.386 nan 8.230 nan 0.000 0.418 81 I N 1.841 122.195 120.570 -0.361 0.000 2.321 81 I HA 0.268 4.440 4.170 0.004 0.000 0.291 81 I C -0.653 175.290 176.117 -0.289 0.000 0.998 81 I CA -0.463 60.741 61.300 -0.159 0.000 1.227 81 I CB 0.865 38.822 38.000 -0.071 0.000 1.368 81 I HN 0.516 nan 8.210 nan 0.000 0.466 82 W N 6.097 127.482 121.300 0.141 0.000 2.627 82 W HA 0.681 5.346 4.660 0.009 0.000 0.339 82 W C 0.179 176.947 176.519 0.415 0.000 1.058 82 W CA -0.729 56.773 57.345 0.261 0.000 1.223 82 W CB 1.446 31.036 29.460 0.216 0.000 1.389 82 W HN 0.320 nan 8.180 nan 0.000 0.541 83 K N 1.375 122.116 120.400 0.568 0.000 2.498 83 K HA 0.261 4.583 4.320 0.004 0.000 0.254 83 K C -1.316 175.127 176.600 -0.262 0.000 0.933 83 K CA -0.661 55.719 56.287 0.156 0.000 0.806 83 K CB 2.191 34.715 32.500 0.041 0.000 1.301 83 K HN 0.588 nan 8.250 nan 0.000 0.432 84 E N 2.919 122.660 120.200 -0.764 0.000 2.113 84 E HA 0.121 4.474 4.350 0.004 0.000 0.273 84 E C -1.431 174.923 176.600 -0.410 0.000 0.924 84 E CA -0.436 55.398 56.400 -0.943 0.000 0.764 84 E CB 1.480 30.300 29.700 -1.467 0.000 1.104 84 E HN 0.424 nan 8.360 nan 0.000 0.406 85 E N 3.126 123.171 120.200 -0.259 0.000 2.155 85 E HA 0.131 4.483 4.350 0.004 0.000 0.264 85 E C -0.768 175.764 176.600 -0.114 0.000 0.886 85 E CA -0.471 55.845 56.400 -0.141 0.000 0.752 85 E CB 0.493 30.146 29.700 -0.078 0.000 1.133 85 E HN 0.636 nan 8.360 nan 0.000 0.414 86 N N 3.365 122.008 118.700 -0.095 0.000 2.708 86 N HA -0.283 4.460 4.740 0.004 0.000 0.251 86 N C 0.700 176.169 175.510 -0.068 0.000 1.017 86 N CA 1.478 54.488 53.050 -0.067 0.000 0.742 86 N CB -1.717 36.747 38.487 -0.040 0.000 0.943 86 N HN 0.875 nan 8.380 nan 0.000 0.539 87 G N -2.303 106.431 108.800 -0.110 0.000 2.176 87 G HA2 -0.369 3.594 3.960 0.004 0.000 0.253 87 G HA3 -0.369 3.594 3.960 0.004 0.000 0.253 87 G C -0.034 174.821 174.900 -0.076 0.000 0.979 87 G CA 0.287 45.335 45.100 -0.085 0.000 0.641 87 G HN 0.632 nan 8.290 nan 0.000 0.530 88 R N -0.255 120.187 120.500 -0.096 0.000 2.198 88 R HA 0.317 4.660 4.340 0.004 0.000 0.339 88 R C -0.643 175.633 176.300 -0.040 0.000 1.020 88 R CA -0.627 55.461 56.100 -0.020 0.000 0.864 88 R CB 0.274 30.574 30.300 0.000 0.000 1.105 88 R HN 0.296 nan 8.270 nan 0.000 0.463 89 W N 2.694 124.037 121.300 0.072 0.000 2.388 89 W HA 0.083 4.744 4.660 0.003 0.000 0.308 89 W C 0.467 177.074 176.519 0.146 0.000 1.263 89 W CA 0.100 57.511 57.345 0.111 0.000 1.286 89 W CB 0.924 30.433 29.460 0.081 0.000 1.294 89 W HN 0.445 nan 8.180 nan 0.000 0.493 90 S N 3.041 119.000 115.700 0.431 0.000 2.536 90 S HA 0.359 4.832 4.470 0.004 0.000 0.287 90 S C -0.824 173.964 174.600 0.313 0.000 1.101 90 S CA -1.148 57.238 58.200 0.311 0.000 0.950 90 S CB 1.817 65.102 63.200 0.141 0.000 1.056 90 S HN 0.534 nan 8.310 nan 0.000 0.481 91 Q N 1.910 121.794 119.800 0.141 0.000 2.296 91 Q HA 0.414 4.757 4.340 0.004 0.000 0.262 91 Q C 0.285 176.175 176.000 -0.183 0.000 0.981 91 Q CA -0.376 55.275 55.803 -0.254 0.000 0.905 91 Q CB 0.446 28.808 28.738 -0.627 0.000 1.186 91 Q HN 0.906 nan 8.270 nan 0.000 0.399 92 I N 0.527 120.977 120.570 -0.201 0.000 4.147 92 I HA 0.671 4.843 4.170 0.004 0.000 0.329 92 I C -0.430 175.592 176.117 -0.158 0.000 1.424 92 I CA -0.478 60.740 61.300 -0.136 0.000 1.127 92 I CB 0.860 38.802 38.000 -0.096 0.000 1.128 92 I HN 0.436 nan 8.210 nan 0.000 0.417 93 A N 0.540 123.230 122.820 -0.217 0.000 2.594 93 A HA 0.710 5.032 4.320 0.004 0.000 0.296 93 A C -1.525 175.948 177.584 -0.186 0.000 1.056 93 A CA -0.436 51.505 52.037 -0.160 0.000 0.693 93 A CB 1.664 20.590 19.000 -0.124 0.000 1.278 93 A HN -0.017 nan 8.150 nan 0.000 0.408 94 V N 2.417 122.268 119.914 -0.104 0.000 2.409 94 V HA 0.389 4.511 4.120 0.004 0.000 0.290 94 V C -0.675 175.426 176.094 0.011 0.000 1.017 94 V CA -0.272 61.978 62.300 -0.083 0.000 0.841 94 V CB 1.369 33.132 31.823 -0.100 0.000 1.003 94 V HN 0.975 nan 8.190 nan 0.000 0.426 95 H N 4.405 123.439 119.070 -0.060 0.000 2.680 95 H HA 0.676 5.233 4.556 0.000 0.000 0.260 95 H C 0.245 175.576 175.328 0.005 0.000 1.328 95 H CA -0.055 55.978 56.048 -0.025 0.000 1.269 95 H CB 0.967 30.718 29.762 -0.019 0.000 1.446 95 H HN 0.713 nan 8.280 nan 0.000 0.527 96 A N 4.871 127.541 122.820 -0.250 0.000 3.215 96 A HA 0.301 4.624 4.320 0.004 0.000 0.320 96 A C 1.105 178.529 177.584 -0.267 0.000 1.084 96 A CA 0.033 51.949 52.037 -0.201 0.000 0.969 96 A CB -0.643 18.297 19.000 -0.099 0.000 1.064 96 A HN 0.610 nan 8.150 nan 0.000 0.513 97 V N -2.673 116.961 119.914 -0.466 0.000 3.174 97 V HA 0.141 4.264 4.120 0.004 0.000 0.254 97 V C 0.689 176.552 176.094 -0.385 0.000 1.120 97 V CA 0.483 62.526 62.300 -0.429 0.000 1.114 97 V CB -1.019 30.482 31.823 -0.537 0.000 0.756 97 V HN 0.627 nan 8.190 nan 0.000 0.467 98 H N 1.977 120.927 119.070 -0.200 0.000 2.582 98 H HA 0.401 4.962 4.556 0.008 0.000 0.345 98 H C 0.711 175.971 175.328 -0.114 0.000 1.104 98 H CA 0.696 56.666 56.048 -0.131 0.000 1.390 98 H CB 1.657 31.352 29.762 -0.111 0.000 1.461 98 H HN 0.492 nan 8.280 nan 0.000 0.551 99 S N 0.747 116.454 115.700 0.012 0.000 2.573 99 S HA 0.542 5.015 4.470 0.004 0.000 0.244 99 S C 0.398 174.969 174.600 -0.048 0.000 0.984 99 S CA -0.313 57.869 58.200 -0.031 0.000 1.001 99 S CB 0.168 63.345 63.200 -0.039 0.000 0.788 99 S HN 0.751 nan 8.310 nan 0.000 0.456 100 A N 0.647 123.436 122.820 -0.052 0.000 2.586 100 A HA 0.749 5.071 4.320 0.004 0.000 0.290 100 A C -0.161 177.330 177.584 -0.155 0.000 1.086 100 A CA -0.563 51.400 52.037 -0.124 0.000 0.665 100 A CB 0.302 19.245 19.000 -0.096 0.000 1.279 100 A HN 0.500 nan 8.150 nan 0.000 0.423 101 S N 0.042 115.589 115.700 -0.255 0.000 2.931 101 S HA 0.173 4.646 4.470 0.004 0.000 0.342 101 S C 0.088 174.652 174.600 -0.060 0.000 1.220 101 S CA 0.140 58.251 58.200 -0.149 0.000 1.045 101 S CB -0.713 62.479 63.200 -0.013 0.000 0.758 101 S HN 1.323 nan 8.310 nan 0.000 0.508 102 V N 7.446 127.358 119.914 -0.004 0.000 2.408 102 V HA 0.220 4.343 4.120 0.004 0.000 0.267 102 V C 0.957 177.095 176.094 0.074 0.000 1.047 102 V CA -0.540 61.719 62.300 -0.067 0.000 0.937 102 V CB 1.091 32.863 31.823 -0.085 0.000 0.999 102 V HN 0.882 nan 8.190 nan 0.000 0.472 103 N N 2.512 121.180 118.700 -0.052 0.000 2.388 103 N HA 0.043 4.786 4.740 0.004 0.000 0.176 103 N C 0.528 176.041 175.510 0.005 0.000 1.062 103 N CA 0.521 53.531 53.050 -0.067 0.000 0.895 103 N CB 0.645 39.010 38.487 -0.202 0.000 1.018 103 N HN 0.761 nan 8.380 nan 0.000 0.456 104 S N -0.592 115.087 115.700 -0.035 0.000 2.547 104 S HA 0.648 5.120 4.470 0.004 0.000 0.270 104 S C -0.866 173.692 174.600 -0.069 0.000 1.150 104 S CA -0.870 57.319 58.200 -0.018 0.000 0.850 104 S CB 1.818 65.005 63.200 -0.022 0.000 1.118 104 S HN -0.042 nan 8.310 nan 0.000 0.461 105 V N -0.863 119.021 119.914 -0.050 0.000 2.888 105 V HA 0.908 5.031 4.120 0.004 0.000 0.309 105 V C -1.031 175.025 176.094 -0.064 0.000 1.114 105 V CA -0.554 61.680 62.300 -0.110 0.000 0.940 105 V CB 1.237 32.979 31.823 -0.134 0.000 1.021 105 V HN 1.253 nan 8.190 nan 0.000 0.426 106 Q N 2.433 122.184 119.800 -0.082 0.000 2.327 106 Q HA 0.429 4.771 4.340 0.004 0.000 0.265 106 Q C -2.058 174.064 176.000 0.203 0.000 0.993 106 Q CA -0.510 55.361 55.803 0.112 0.000 0.885 106 Q CB 2.079 30.962 28.738 0.241 0.000 1.379 106 Q HN 0.849 nan 8.270 nan 0.000 0.408 107 W N 2.109 123.571 121.300 0.270 0.000 2.170 107 W HA 0.546 5.207 4.660 0.002 0.000 0.336 107 W C 0.720 177.208 176.519 -0.051 0.000 1.283 107 W CA -0.077 57.368 57.345 0.167 0.000 1.224 107 W CB 0.751 30.300 29.460 0.149 0.000 1.132 107 W HN 0.704 nan 8.180 nan 0.000 0.571 108 A N 3.980 126.654 122.820 -0.242 0.000 2.296 108 A HA 0.477 4.800 4.320 0.004 0.000 0.264 108 A C -2.238 175.077 177.584 -0.448 0.000 1.097 108 A CA -1.315 50.044 52.037 -1.130 0.000 0.811 108 A CB -0.610 17.552 19.000 -1.397 0.000 1.072 108 A HN 0.426 nan 8.150 nan 0.000 0.495 109 P HA -0.010 nan 4.420 nan 0.000 0.265 109 P C 0.768 177.749 177.300 -0.533 0.000 1.193 109 P CA 0.392 63.188 63.100 -0.506 0.000 0.765 109 P CB 0.176 31.411 31.700 -0.774 0.000 0.823 110 H N 2.889 121.805 119.070 -0.257 0.000 2.460 110 H HA -0.204 4.355 4.556 0.004 0.000 0.297 110 H C 0.607 175.833 175.328 -0.170 0.000 1.103 110 H CA 1.638 57.586 56.048 -0.167 0.000 1.292 110 H CB -0.295 29.144 29.762 -0.539 0.000 1.376 110 H HN 0.377 nan 8.280 nan 0.000 0.531 111 E N 0.858 120.549 120.200 -0.849 0.000 2.209 111 E HA -0.136 4.216 4.350 0.004 0.000 0.196 111 E C 1.703 178.217 176.600 -0.144 0.000 0.993 111 E CA 1.406 57.506 56.400 -0.501 0.000 0.819 111 E CB -0.356 28.998 29.700 -0.576 0.000 0.745 111 E HN 0.766 nan 8.360 nan 0.000 0.477 112 Y N -0.791 119.405 120.300 -0.173 0.000 2.490 112 Y HA 0.210 4.763 4.550 0.005 0.000 0.285 112 Y C 1.405 177.240 175.900 -0.108 0.000 1.117 112 Y CA -0.309 57.697 58.100 -0.158 0.000 1.262 112 Y CB 0.512 38.819 38.460 -0.255 0.000 1.043 112 Y HN 0.112 nan 8.280 nan 0.000 0.553 113 G N 0.417 109.267 108.800 0.084 0.000 2.409 113 G HA2 -0.165 3.797 3.960 0.004 0.000 0.421 113 G HA3 -0.165 3.797 3.960 0.004 0.000 0.421 113 G C -2.935 171.783 174.900 -0.303 0.000 1.259 113 G CA -1.188 43.910 45.100 -0.004 0.000 1.011 113 G HN -0.130 nan 8.290 nan 0.000 0.497 114 P HA 0.400 nan 4.420 nan 0.000 0.235 114 P C -0.436 176.948 177.300 0.139 0.000 1.765 114 P CA -0.137 62.678 63.100 -0.475 0.000 1.034 114 P CB 0.115 31.435 31.700 -0.634 0.000 1.984 115 L N 2.987 124.324 121.223 0.190 0.000 2.272 115 L HA 0.460 4.803 4.340 0.004 0.000 0.289 115 L C -0.781 176.209 176.870 0.199 0.000 1.032 115 L CA -0.893 54.039 54.840 0.153 0.000 0.810 115 L CB 0.909 42.979 42.059 0.018 0.000 1.205 115 L HN 0.020 nan 8.230 nan 0.000 0.422 116 L N 5.551 126.778 121.223 0.007 0.000 2.313 116 L HA 0.571 4.914 4.340 0.004 0.000 0.283 116 L C -1.147 175.668 176.870 -0.092 0.000 1.013 116 L CA -0.386 54.296 54.840 -0.263 0.000 0.816 116 L CB 1.624 43.252 42.059 -0.718 0.000 1.236 116 L HN 0.617 nan 8.230 nan 0.000 0.419 117 L N 6.169 127.374 121.223 -0.030 0.000 2.295 117 L HA 0.720 5.062 4.340 0.004 0.000 0.285 117 L C -1.069 175.602 176.870 -0.331 0.000 1.035 117 L CA -0.096 54.551 54.840 -0.322 0.000 0.806 117 L CB 1.599 43.220 42.059 -0.729 0.000 1.214 117 L HN 0.417 nan 8.230 nan 0.000 0.426 118 V N 4.538 124.253 119.914 -0.332 0.000 2.656 118 V HA 0.884 5.006 4.120 0.004 0.000 0.307 118 V C -0.237 175.685 176.094 -0.287 0.000 1.051 118 V CA -0.451 61.704 62.300 -0.242 0.000 0.893 118 V CB 1.544 33.314 31.823 -0.088 0.000 0.999 118 V HN 0.977 nan 8.190 nan 0.000 0.426 119 A N 2.946 125.593 122.820 -0.288 0.000 2.365 119 A HA 0.934 5.256 4.320 0.004 0.000 0.318 119 A C -0.386 176.997 177.584 -0.334 0.000 1.091 119 A CA -0.485 51.385 52.037 -0.279 0.000 0.763 119 A CB 1.940 20.815 19.000 -0.208 0.000 1.248 119 A HN 0.873 nan 8.150 nan 0.000 0.442 120 S N 0.451 115.956 115.700 -0.325 0.000 2.595 120 S HA 0.505 4.978 4.470 0.004 0.000 0.281 120 S C 0.683 175.171 174.600 -0.187 0.000 1.117 120 S CA -0.049 57.970 58.200 -0.303 0.000 0.873 120 S CB 1.755 64.696 63.200 -0.432 0.000 1.108 120 S HN 0.687 nan 8.310 nan 0.000 0.477 121 S N 1.508 117.109 115.700 -0.165 0.000 2.555 121 S HA -0.044 4.428 4.470 0.004 0.000 0.230 121 S C 1.070 175.609 174.600 -0.102 0.000 0.978 121 S CA 0.942 59.049 58.200 -0.155 0.000 0.934 121 S CB -0.389 62.731 63.200 -0.133 0.000 0.766 121 S HN 0.835 nan 8.310 nan 0.000 0.533 122 D N 0.700 121.061 120.400 -0.065 0.000 2.363 122 D HA 0.122 4.764 4.640 0.004 0.000 0.226 122 D C 1.284 177.575 176.300 -0.014 0.000 1.020 122 D CA 0.771 54.757 54.000 -0.025 0.000 0.892 122 D CB -0.645 40.164 40.800 0.014 0.000 0.900 122 D HN 0.351 nan 8.370 nan 0.000 0.531 123 G N -0.315 108.468 108.800 -0.028 0.000 2.175 123 G HA2 -0.273 3.689 3.960 0.004 0.000 0.244 123 G HA3 -0.273 3.689 3.960 0.004 0.000 0.244 123 G C 0.121 175.030 174.900 0.015 0.000 0.982 123 G CA 0.219 45.316 45.100 -0.004 0.000 0.641 123 G HN 0.520 nan 8.290 nan 0.000 0.527 124 K N -0.701 119.714 120.400 0.025 0.000 2.295 124 K HA 0.794 5.116 4.320 0.004 0.000 0.239 124 K C -0.643 175.979 176.600 0.037 0.000 0.991 124 K CA -0.943 55.362 56.287 0.029 0.000 0.845 124 K CB 3.008 35.538 32.500 0.048 0.000 1.197 124 K HN 0.061 nan 8.250 nan 0.000 0.441 125 V N 1.556 121.448 119.914 -0.036 0.000 2.588 125 V HA 0.351 4.474 4.120 0.004 0.000 0.304 125 V C -0.874 175.186 176.094 -0.057 0.000 1.042 125 V CA -0.716 61.524 62.300 -0.100 0.000 0.877 125 V CB 1.789 33.427 31.823 -0.309 0.000 0.996 125 V HN 0.941 nan 8.190 nan 0.000 0.425 126 S N 4.045 119.770 115.700 0.041 0.000 2.501 126 S HA 0.831 5.303 4.470 0.004 0.000 0.301 126 S C -0.932 173.605 174.600 -0.104 0.000 1.096 126 S CA -0.721 57.502 58.200 0.039 0.000 1.063 126 S CB 1.891 65.246 63.200 0.260 0.000 1.042 126 S HN 0.426 nan 8.310 nan 0.000 0.494 127 V N 3.095 122.962 119.914 -0.078 0.000 2.376 127 V HA 0.574 4.697 4.120 0.004 0.000 0.287 127 V C -0.401 175.696 176.094 0.004 0.000 1.015 127 V CA -0.757 61.504 62.300 -0.065 0.000 0.834 127 V CB 1.263 33.085 31.823 -0.001 0.000 1.001 127 V HN 0.872 nan 8.190 nan 0.000 0.428 128 V N 5.055 124.927 119.914 -0.070 0.000 2.378 128 V HA 0.527 4.649 4.120 0.004 0.000 0.288 128 V C 0.156 176.250 176.094 -0.000 0.000 1.016 128 V CA -0.266 61.999 62.300 -0.058 0.000 0.840 128 V CB 1.576 33.275 31.823 -0.206 0.000 0.994 128 V HN 0.947 nan 8.190 nan 0.000 0.431 129 E N 7.383 127.598 120.200 0.024 0.000 1.865 129 E HA 0.152 4.504 4.350 0.004 0.000 0.269 129 E C -0.401 176.200 176.600 0.001 0.000 1.177 129 E CA -0.339 56.058 56.400 -0.005 0.000 0.932 129 E CB 0.538 30.208 29.700 -0.049 0.000 1.066 129 E HN 0.740 nan 8.360 nan 0.000 0.405 130 F N 2.476 122.435 119.950 0.014 0.000 2.578 130 F HA 0.143 4.671 4.527 0.001 0.000 0.376 130 F C -0.263 175.541 175.800 0.007 0.000 1.085 130 F CA -0.264 57.749 58.000 0.023 0.000 1.260 130 F CB 0.523 39.564 39.000 0.069 0.000 1.095 130 F HN 0.011 nan 8.300 nan 0.000 0.573 131 K N 5.703 125.875 120.400 -0.380 0.000 2.413 131 K HA 0.133 4.455 4.320 0.004 0.000 0.257 131 K C 0.734 177.323 176.600 -0.019 0.000 0.946 131 K CA -0.741 55.218 56.287 -0.548 0.000 0.823 131 K CB 1.639 33.987 32.500 -0.253 0.000 1.109 131 K HN 0.679 nan 8.250 nan 0.000 0.427 132 E N 1.217 121.531 120.200 0.191 0.000 2.114 132 E HA -0.220 4.133 4.350 0.004 0.000 0.199 132 E C 0.528 177.247 176.600 0.198 0.000 1.008 132 E CA 1.520 58.199 56.400 0.465 0.000 0.810 132 E CB 0.133 30.055 29.700 0.371 0.000 0.739 132 E HN 0.471 nan 8.360 nan 0.000 0.456 133 N N -0.721 118.040 118.700 0.102 0.000 2.280 133 N HA 0.088 4.830 4.740 0.004 0.000 0.192 133 N C 0.602 176.139 175.510 0.045 0.000 1.109 133 N CA 0.841 53.928 53.050 0.063 0.000 0.855 133 N CB 1.266 39.779 38.487 0.042 0.000 0.974 133 N HN 0.277 nan 8.380 nan 0.000 0.482 134 G N 0.668 109.496 108.800 0.047 0.000 2.173 134 G HA2 -0.230 3.733 3.960 0.004 0.000 0.174 134 G HA3 -0.230 3.733 3.960 0.004 0.000 0.174 134 G C 0.033 174.945 174.900 0.021 0.000 1.025 134 G CA 0.131 45.257 45.100 0.043 0.000 0.706 134 G HN 0.351 nan 8.290 nan 0.000 0.499 135 T N -1.342 113.212 114.554 -0.001 0.000 3.162 135 T HA 0.581 4.933 4.350 0.004 0.000 0.316 135 T C 0.087 174.780 174.700 -0.012 0.000 1.182 135 T CA 0.258 62.353 62.100 -0.007 0.000 1.015 135 T CB 1.481 70.339 68.868 -0.017 0.000 1.089 135 T HN 1.128 nan 8.240 nan 0.000 0.646 136 T N 1.902 116.464 114.554 0.013 0.000 3.089 136 T HA 0.517 4.869 4.350 0.004 0.000 0.340 136 T C -0.902 173.820 174.700 0.037 0.000 1.008 136 T CA -0.424 61.693 62.100 0.028 0.000 1.096 136 T CB 0.514 69.422 68.868 0.066 0.000 1.024 136 T HN 0.480 nan 8.240 nan 0.000 0.477 137 S N 5.316 121.036 115.700 0.033 0.000 2.513 137 S HA 0.797 5.269 4.470 0.004 0.000 0.299 137 S C -2.624 172.007 174.600 0.051 0.000 1.087 137 S CA -0.984 57.240 58.200 0.040 0.000 1.012 137 S CB 1.787 65.007 63.200 0.034 0.000 1.044 137 S HN 0.645 nan 8.310 nan 0.000 0.485 138 P HA 0.516 nan 4.420 nan 0.000 0.290 138 P C -1.109 176.233 177.300 0.070 0.000 1.275 138 P CA -0.552 62.592 63.100 0.072 0.000 0.841 138 P CB 0.570 32.341 31.700 0.118 0.000 1.042 139 I N 2.862 123.485 120.570 0.089 0.000 2.321 139 I HA 0.337 4.510 4.170 0.004 0.000 0.291 139 I C 0.025 176.180 176.117 0.064 0.000 0.998 139 I CA -0.787 60.578 61.300 0.109 0.000 1.227 139 I CB 1.043 39.173 38.000 0.216 0.000 1.368 139 I HN 0.250 nan 8.210 nan 0.000 0.466 140 I N 8.592 129.179 120.570 0.028 0.000 2.441 140 I HA 0.581 4.753 4.170 0.004 0.000 0.295 140 I C -0.923 175.179 176.117 -0.025 0.000 0.994 140 I CA -0.270 61.015 61.300 -0.024 0.000 1.144 140 I CB 1.098 39.056 38.000 -0.071 0.000 1.314 140 I HN 0.384 nan 8.210 nan 0.000 0.445 141 I N 5.889 126.418 120.570 -0.069 0.000 2.686 141 I HA 0.337 4.510 4.170 0.004 0.000 0.295 141 I C -1.194 174.846 176.117 -0.127 0.000 1.114 141 I CA -0.904 60.331 61.300 -0.109 0.000 1.038 141 I CB 2.072 39.936 38.000 -0.227 0.000 1.238 141 I HN 0.434 nan 8.210 nan 0.000 0.420 142 D N 4.786 125.142 120.400 -0.075 0.000 2.339 142 D HA 0.375 5.017 4.640 0.004 0.000 0.241 142 D C 0.411 176.700 176.300 -0.019 0.000 1.183 142 D CA 0.070 54.051 54.000 -0.032 0.000 0.859 142 D CB 2.065 42.872 40.800 0.011 0.000 1.067 142 D HN 0.669 nan 8.370 nan 0.000 0.484 143 A N 3.278 126.083 122.820 -0.024 0.000 2.042 143 A HA 0.065 4.387 4.320 0.004 0.000 0.207 143 A C 0.490 178.088 177.584 0.023 0.000 1.598 143 A CA 0.216 52.312 52.037 0.099 0.000 0.818 143 A CB 0.344 19.365 19.000 0.036 0.000 1.169 143 A HN 0.565 nan 8.150 nan 0.000 0.548 144 H N -0.528 118.579 119.070 0.062 0.000 2.791 144 H HA 0.465 5.023 4.556 0.004 0.000 0.272 144 H C 1.077 176.388 175.328 -0.030 0.000 1.188 144 H CA 0.093 56.148 56.048 0.013 0.000 1.436 144 H CB 1.322 31.061 29.762 -0.038 0.000 1.467 144 H HN 0.476 nan 8.280 nan 0.000 0.500 145 A N 3.544 126.393 122.820 0.049 0.000 1.954 145 A HA -0.221 4.102 4.320 0.004 0.000 0.222 145 A C 1.988 179.574 177.584 0.004 0.000 1.199 145 A CA 1.564 53.613 52.037 0.020 0.000 0.657 145 A CB -0.442 18.564 19.000 0.010 0.000 0.823 145 A HN 0.722 nan 8.150 nan 0.000 0.463 146 I N -1.633 118.937 120.570 0.000 0.000 3.444 146 I HA 0.238 4.410 4.170 0.004 0.000 0.287 146 I C 0.808 176.855 176.117 -0.117 0.000 1.302 146 I CA 0.806 62.083 61.300 -0.039 0.000 1.368 146 I CB -0.373 37.607 38.000 -0.033 0.000 1.048 146 I HN 0.520 nan 8.210 nan 0.000 0.487 147 G N 0.273 109.009 108.800 -0.108 0.000 2.764 147 G HA2 -0.028 3.934 3.960 0.004 0.000 0.678 147 G HA3 -0.028 3.934 3.960 0.004 0.000 0.678 147 G C -1.153 173.601 174.900 -0.243 0.000 1.341 147 G CA -0.776 44.211 45.100 -0.188 0.000 0.836 147 G HN -0.073 nan 8.290 nan 0.000 0.632 148 V N 2.622 122.409 119.914 -0.211 0.000 2.394 148 V HA 0.390 4.513 4.120 0.004 0.000 0.282 148 V C 0.714 176.632 176.094 -0.293 0.000 1.031 148 V CA -0.753 61.395 62.300 -0.254 0.000 0.881 148 V CB 1.670 33.410 31.823 -0.138 0.000 0.982 148 V HN 0.724 nan 8.190 nan 0.000 0.451 149 N N 1.831 120.331 118.700 -0.333 0.000 2.409 149 N HA 0.084 4.827 4.740 0.004 0.000 0.174 149 N C 0.467 175.880 175.510 -0.162 0.000 1.037 149 N CA 0.508 53.395 53.050 -0.271 0.000 0.898 149 N CB 0.709 39.025 38.487 -0.285 0.000 1.010 149 N HN 0.671 nan 8.380 nan 0.000 0.445 150 S N -1.067 114.544 115.700 -0.148 0.000 2.543 150 S HA 0.743 5.216 4.470 0.004 0.000 0.274 150 S C -2.071 172.492 174.600 -0.061 0.000 1.149 150 S CA -0.639 57.517 58.200 -0.074 0.000 0.866 150 S CB 1.195 64.388 63.200 -0.013 0.000 1.111 150 S HN 0.173 nan 8.310 nan 0.000 0.457 151 A N 2.130 124.912 122.820 -0.063 0.000 2.427 151 A HA 0.854 5.176 4.320 0.004 0.000 0.298 151 A C -0.615 176.928 177.584 -0.068 0.000 1.036 151 A CA -0.505 51.489 52.037 -0.073 0.000 0.701 151 A CB 1.821 20.666 19.000 -0.259 0.000 1.250 151 A HN 1.075 nan 8.150 nan 0.000 0.412 152 S N 1.505 117.241 115.700 0.060 0.000 2.538 152 S HA 0.662 5.134 4.470 0.004 0.000 0.288 152 S C -1.072 173.662 174.600 0.224 0.000 1.108 152 S CA -0.429 57.867 58.200 0.159 0.000 0.971 152 S CB 0.455 63.840 63.200 0.308 0.000 1.041 152 S HN 0.584 nan 8.310 nan 0.000 0.483 153 W N 2.850 124.289 121.300 0.231 0.000 2.126 153 W HA 0.537 5.197 4.660 0.001 0.000 0.346 153 W C 0.735 177.302 176.519 0.079 0.000 1.279 153 W CA -0.130 57.332 57.345 0.195 0.000 1.259 153 W CB 0.543 30.097 29.460 0.157 0.000 1.133 153 W HN 0.819 nan 8.180 nan 0.000 0.592 154 A N 3.215 126.088 122.820 0.087 0.000 2.295 154 A HA 0.678 5.001 4.320 0.004 0.000 0.318 154 A C -2.373 175.091 177.584 -0.201 0.000 1.134 154 A CA -1.693 49.924 52.037 -0.699 0.000 0.827 154 A CB 0.066 18.087 19.000 -1.631 0.000 1.136 154 A HN 0.379 nan 8.150 nan 0.000 0.493 155 P HA 0.304 nan 4.420 nan 0.000 0.269 155 P C -0.199 177.090 177.300 -0.018 0.000 1.215 155 P CA 0.154 63.232 63.100 -0.037 0.000 0.780 155 P CB 0.527 32.244 31.700 0.029 0.000 0.898 156 A N 1.763 124.548 122.820 -0.058 0.000 2.351 156 A HA 0.517 4.839 4.320 0.004 0.000 0.257 156 A C 0.691 178.286 177.584 0.019 0.000 1.087 156 A CA 0.093 52.110 52.037 -0.034 0.000 0.798 156 A CB -0.372 18.465 19.000 -0.271 0.000 1.033 156 A HN 0.630 nan 8.150 nan 0.000 0.488 169 E N 1.526 121.827 120.200 0.168 0.000 2.401 169 E HA -0.104 4.248 4.350 0.004 0.000 0.199 169 E C 1.226 177.902 176.600 0.127 0.000 1.023 169 E CA 1.483 57.989 56.400 0.177 0.000 0.859 169 E CB 0.052 29.797 29.700 0.075 0.000 0.780 169 E HN 0.291 nan 8.360 nan 0.000 0.523 170 S N 0.367 116.122 115.700 0.092 0.000 2.603 170 S HA 0.039 4.512 4.470 0.004 0.000 0.220 170 S C 0.775 175.449 174.600 0.124 0.000 0.967 170 S CA -0.233 58.028 58.200 0.103 0.000 0.920 170 S CB 0.015 63.275 63.200 0.100 0.000 0.773 170 S HN 0.054 nan 8.310 nan 0.000 0.529 171 R N 1.697 122.246 120.500 0.081 0.000 2.442 171 R HA 0.463 4.805 4.340 0.004 0.000 0.291 171 R C -0.276 176.257 176.300 0.387 0.000 1.069 171 R CA 0.344 56.530 56.100 0.143 0.000 1.022 171 R CB 0.480 30.747 30.300 -0.056 0.000 0.976 171 R HN 0.349 nan 8.270 nan 0.000 0.443 172 K N 2.558 123.190 120.400 0.386 0.000 2.509 172 K HA 0.533 4.856 4.320 0.004 0.000 0.266 172 K C -1.193 175.553 176.600 0.243 0.000 0.987 172 K CA -0.837 55.594 56.287 0.241 0.000 0.868 172 K CB 2.103 34.639 32.500 0.059 0.000 1.421 172 K HN 0.438 nan 8.250 nan 0.000 0.444 173 F N -2.338 117.672 119.950 0.101 0.000 2.719 173 F HA 0.609 5.137 4.527 0.003 0.000 0.309 173 F C -1.738 174.246 175.800 0.307 0.000 1.138 173 F CA -1.183 56.841 58.000 0.040 0.000 0.943 173 F CB 0.685 39.402 39.000 -0.471 0.000 1.304 173 F HN 0.218 nan 8.300 nan 0.000 0.445 174 V N 1.590 121.856 119.914 0.586 0.000 2.667 174 V HA 0.899 5.021 4.120 0.004 0.000 0.308 174 V C -0.677 175.646 176.094 0.381 0.000 1.048 174 V CA 0.357 62.899 62.300 0.405 0.000 0.928 174 V CB 2.111 34.094 31.823 0.267 0.000 1.004 174 V HN 1.327 nan 8.190 nan 0.000 0.444 175 T N 2.120 116.869 114.554 0.325 0.000 2.916 175 T HA 0.858 5.211 4.350 0.004 0.000 0.292 175 T C -0.294 174.450 174.700 0.073 0.000 1.064 175 T CA -0.323 61.929 62.100 0.252 0.000 1.011 175 T CB 1.773 70.912 68.868 0.452 0.000 1.152 175 T HN 1.327 nan 8.240 nan 0.000 0.510 176 G N -0.425 108.294 108.800 -0.135 0.000 2.723 176 G HA2 0.661 4.623 3.960 0.004 0.000 0.295 176 G HA3 0.661 4.623 3.960 0.004 0.000 0.295 176 G C -0.277 174.267 174.900 -0.592 0.000 1.464 176 G CA -0.517 44.406 45.100 -0.295 0.000 1.012 176 G HN 1.010 nan 8.290 nan 0.000 0.522 177 G N -0.169 108.091 108.800 -0.900 0.000 2.601 177 G HA2 0.617 4.579 3.960 0.004 0.000 0.317 177 G HA3 0.617 4.579 3.960 0.004 0.000 0.317 177 G C 0.831 175.410 174.900 -0.535 0.000 1.246 177 G CA 0.181 44.770 45.100 -0.851 0.000 1.012 177 G HN 1.185 nan 8.290 nan 0.000 0.494 178 A N -0.486 121.951 122.820 -0.637 0.000 2.238 178 A HA 0.158 4.481 4.320 0.004 0.000 0.208 178 A C 1.304 178.649 177.584 -0.398 0.000 1.177 178 A CA 1.298 52.719 52.037 -1.027 0.000 0.804 178 A CB -0.159 17.938 19.000 -1.505 0.000 0.823 178 A HN 0.549 nan 8.150 nan 0.000 0.482 179 D N -1.189 119.120 120.400 -0.151 0.000 2.358 179 D HA 0.012 4.655 4.640 0.004 0.000 0.224 179 D C 0.237 176.575 176.300 0.063 0.000 1.123 179 D CA 0.079 54.091 54.000 0.020 0.000 0.833 179 D CB -1.281 39.564 40.800 0.075 0.000 0.946 179 D HN 0.555 nan 8.370 nan 0.000 0.505 180 N N -0.990 117.734 118.700 0.041 0.000 2.909 180 N HA -0.164 4.579 4.740 0.004 0.000 0.242 180 N C -0.591 174.989 175.510 0.117 0.000 0.975 180 N CA 0.255 53.365 53.050 0.100 0.000 0.921 180 N CB -1.159 37.411 38.487 0.138 0.000 1.112 180 N HN 0.285 nan 8.380 nan 0.000 0.581 181 L N 1.192 122.471 121.223 0.093 0.000 2.344 181 L HA 0.657 4.999 4.340 0.004 0.000 0.272 181 L C 0.255 177.182 176.870 0.095 0.000 1.035 181 L CA -0.941 53.966 54.840 0.112 0.000 0.807 181 L CB 1.807 43.946 42.059 0.134 0.000 1.237 181 L HN -0.200 nan 8.230 nan 0.000 0.442 182 V N 2.231 122.119 119.914 -0.043 0.000 2.448 182 V HA 0.421 4.544 4.120 0.004 0.000 0.295 182 V C -0.293 175.647 176.094 -0.257 0.000 1.025 182 V CA -0.765 61.434 62.300 -0.169 0.000 0.859 182 V CB 1.678 33.244 31.823 -0.428 0.000 0.988 182 V HN 0.656 nan 8.190 nan 0.000 0.431 183 K N 5.055 125.388 120.400 -0.112 0.000 2.316 183 K HA 0.717 5.039 4.320 0.004 0.000 0.251 183 K C -1.326 175.042 176.600 -0.387 0.000 0.934 183 K CA -0.679 55.420 56.287 -0.313 0.000 0.802 183 K CB 2.813 35.144 32.500 -0.282 0.000 1.171 183 K HN 0.498 nan 8.250 nan 0.000 0.426 184 I N 1.924 122.114 120.570 -0.632 0.000 2.378 184 I HA 0.385 4.557 4.170 0.004 0.000 0.291 184 I C -1.176 174.583 176.117 -0.598 0.000 0.992 184 I CA -0.764 60.280 61.300 -0.427 0.000 1.154 184 I CB 0.993 38.800 38.000 -0.323 0.000 1.315 184 I HN 0.422 nan 8.210 nan 0.000 0.448 185 W N 5.758 126.835 121.300 -0.372 0.000 2.632 185 W HA 0.614 5.278 4.660 0.007 0.000 0.328 185 W C -0.196 176.164 176.519 -0.264 0.000 1.044 185 W CA -0.707 56.369 57.345 -0.447 0.000 1.225 185 W CB 1.292 30.197 29.460 -0.925 0.000 1.396 185 W HN 0.225 nan 8.180 nan 0.000 0.499 186 K N 2.041 122.553 120.400 0.186 0.000 2.318 186 K HA 0.365 4.687 4.320 0.004 0.000 0.249 186 K C -1.442 175.321 176.600 0.272 0.000 0.942 186 K CA -1.058 55.377 56.287 0.246 0.000 0.808 186 K CB 1.860 34.448 32.500 0.146 0.000 1.189 186 K HN 0.545 nan 8.250 nan 0.000 0.428 187 Y N 2.992 123.317 120.300 0.042 0.000 2.359 187 Y HA 0.172 4.722 4.550 0.000 0.000 0.330 187 Y C -0.451 175.340 175.900 -0.181 0.000 1.143 187 Y CA 0.029 57.900 58.100 -0.382 0.000 1.318 187 Y CB 0.709 38.782 38.460 -0.646 0.000 1.234 187 Y HN 0.517 nan 8.280 nan 0.000 0.522 188 N N 3.817 121.978 118.700 -0.898 0.000 2.483 188 N HA 0.134 4.876 4.740 0.004 0.000 0.267 188 N C -0.106 174.905 175.510 -0.832 0.000 0.998 188 N CA -0.065 52.618 53.050 -0.613 0.000 0.918 188 N CB 1.724 40.023 38.487 -0.314 0.000 1.215 188 N HN 0.832 nan 8.380 nan 0.000 0.500 189 S N 2.551 117.942 115.700 -0.515 0.000 2.353 189 S HA -0.139 4.333 4.470 0.004 0.000 0.222 189 S C 0.868 175.351 174.600 -0.196 0.000 1.035 189 S CA 1.169 59.205 58.200 -0.273 0.000 1.025 189 S CB -0.020 63.154 63.200 -0.044 0.000 0.902 189 S HN 0.629 nan 8.310 nan 0.000 0.440 190 D N 1.502 121.812 120.400 -0.151 0.000 2.149 190 D HA -0.020 4.623 4.640 0.004 0.000 0.198 190 D C 1.843 178.078 176.300 -0.108 0.000 0.990 190 D CA 1.239 55.180 54.000 -0.099 0.000 0.839 190 D CB -0.307 40.449 40.800 -0.074 0.000 0.948 190 D HN 0.437 nan 8.370 nan 0.000 0.460 191 A N -0.179 122.545 122.820 -0.160 0.000 2.178 191 A HA -0.025 4.298 4.320 0.004 0.000 0.211 191 A C 0.770 178.271 177.584 -0.139 0.000 1.157 191 A CA 0.274 52.233 52.037 -0.130 0.000 0.780 191 A CB 0.117 19.042 19.000 -0.125 0.000 0.828 191 A HN 0.020 nan 8.150 nan 0.000 0.476 192 Q N -0.777 118.897 119.800 -0.211 0.000 2.494 192 Q HA -0.163 4.179 4.340 0.004 0.000 0.266 192 Q C 0.105 176.057 176.000 -0.081 0.000 1.053 192 Q CA 1.549 57.279 55.803 -0.122 0.000 1.029 192 Q CB -2.598 26.129 28.738 -0.019 0.000 1.423 192 Q HN 0.720 nan 8.270 nan 0.000 0.516 193 T N -2.131 112.266 114.554 -0.261 0.000 2.718 193 T HA 0.539 4.891 4.350 0.004 0.000 0.306 193 T C -1.619 172.981 174.700 -0.166 0.000 1.485 193 T CA -0.611 61.454 62.100 -0.059 0.000 0.997 193 T CB 0.800 69.702 68.868 0.056 0.000 1.504 193 T HN 0.080 nan 8.240 nan 0.000 0.497 194 Y N 1.243 121.644 120.300 0.168 0.000 2.304 194 Y HA 0.524 5.075 4.550 0.002 0.000 0.328 194 Y C 0.715 176.745 175.900 0.215 0.000 1.123 194 Y CA -0.212 58.009 58.100 0.202 0.000 1.218 194 Y CB 1.114 39.741 38.460 0.279 0.000 1.207 194 Y HN 0.500 nan 8.280 nan 0.000 0.495 195 V N 2.288 122.400 119.914 0.331 0.000 2.815 195 V HA 0.539 4.661 4.120 0.004 0.000 0.314 195 V C -0.768 175.444 176.094 0.195 0.000 1.064 195 V CA -1.443 61.020 62.300 0.273 0.000 0.952 195 V CB 1.794 33.664 31.823 0.078 0.000 1.020 195 V HN 0.601 nan 8.190 nan 0.000 0.439 196 L N 3.238 124.440 121.223 -0.035 0.000 2.500 196 L HA 0.399 4.742 4.340 0.004 0.000 0.272 196 L C 1.060 177.723 176.870 -0.345 0.000 1.149 196 L CA 1.012 55.490 54.840 -0.603 0.000 0.897 196 L CB 0.036 41.676 42.059 -0.698 0.000 1.178 196 L HN 0.861 nan 8.230 nan 0.000 0.473 197 E N 2.267 122.255 120.200 -0.353 0.000 2.413 197 E HA 0.245 4.597 4.350 0.004 0.000 0.203 197 E C -0.272 176.230 176.600 -0.165 0.000 0.957 197 E CA 0.207 56.507 56.400 -0.167 0.000 0.950 197 E CB 0.577 30.247 29.700 -0.049 0.000 0.957 197 E HN 0.647 nan 8.360 nan 0.000 0.497 198 S N -0.342 115.174 115.700 -0.307 0.000 2.542 198 S HA 0.410 4.882 4.470 0.004 0.000 0.276 198 S C -0.867 173.485 174.600 -0.412 0.000 1.148 198 S CA -0.660 57.374 58.200 -0.276 0.000 0.886 198 S CB 2.284 65.364 63.200 -0.200 0.000 1.109 198 S HN -0.135 nan 8.310 nan 0.000 0.458 199 T N 2.888 117.247 114.554 -0.325 0.000 2.848 199 T HA 0.641 4.994 4.350 0.004 0.000 0.285 199 T C -1.035 173.481 174.700 -0.306 0.000 0.995 199 T CA -0.525 61.379 62.100 -0.328 0.000 0.970 199 T CB 0.596 69.317 68.868 -0.246 0.000 0.976 199 T HN 0.411 nan 8.240 nan 0.000 0.441 200 L N 2.534 123.515 121.223 -0.404 0.000 2.362 200 L HA 0.566 4.909 4.340 0.004 0.000 0.275 200 L C 0.559 177.307 176.870 -0.203 0.000 0.998 200 L CA -0.629 53.935 54.840 -0.460 0.000 0.820 200 L CB 2.143 43.431 42.059 -1.285 0.000 1.270 200 L HN 0.659 nan 8.230 nan 0.000 0.415 201 E N 1.698 121.905 120.200 0.012 0.000 3.105 201 E HA 0.189 4.542 4.350 0.004 0.000 0.219 201 E C 1.003 177.689 176.600 0.144 0.000 1.064 201 E CA -0.139 56.305 56.400 0.075 0.000 1.342 201 E CB 0.824 30.548 29.700 0.040 0.000 1.295 201 E HN 0.936 nan 8.360 nan 0.000 0.438 202 G N 0.195 109.149 108.800 0.256 0.000 2.430 202 G HA2 -0.105 3.857 3.960 0.004 0.000 0.216 202 G HA3 -0.105 3.857 3.960 0.004 0.000 0.216 202 G C 0.812 175.664 174.900 -0.081 0.000 1.146 202 G CA 0.177 45.322 45.100 0.076 0.000 0.793 202 G HN 0.330 nan 8.290 nan 0.000 0.537 203 H N 0.082 119.243 119.070 0.152 0.000 2.505 203 H HA 0.312 4.870 4.556 0.004 0.000 0.355 203 H C 0.742 176.109 175.328 0.066 0.000 1.179 203 H CA 0.639 56.740 56.048 0.089 0.000 1.343 203 H CB 1.715 31.531 29.762 0.090 0.000 1.501 203 H HN 0.222 nan 8.280 nan 0.000 0.569 204 S N 0.221 116.032 115.700 0.186 0.000 2.593 204 S HA 0.137 4.610 4.470 0.004 0.000 0.236 204 S C 0.080 174.742 174.600 0.103 0.000 0.991 204 S CA -0.368 57.899 58.200 0.111 0.000 0.963 204 S CB 0.448 63.689 63.200 0.067 0.000 0.865 204 S HN 0.592 nan 8.310 nan 0.000 0.488 205 D N -0.716 119.762 120.400 0.130 0.000 2.665 205 D HA 0.291 4.933 4.640 0.004 0.000 0.287 205 D C -1.448 174.963 176.300 0.185 0.000 1.266 205 D CA -0.661 53.414 54.000 0.126 0.000 0.830 205 D CB 0.376 41.192 40.800 0.026 0.000 1.356 205 D HN 0.057 nan 8.370 nan 0.000 0.437 206 W N 0.761 122.003 121.300 -0.096 0.000 2.551 206 W HA 0.071 4.735 4.660 0.006 0.000 0.336 206 W C 0.319 176.719 176.519 -0.198 0.000 1.158 206 W CA -0.207 57.057 57.345 -0.134 0.000 1.258 206 W CB -0.323 29.048 29.460 -0.149 0.000 1.157 206 W HN -0.042 nan 8.180 nan 0.000 0.562 207 V N 7.324 127.197 119.914 -0.069 0.000 2.389 207 V HA 0.097 4.219 4.120 0.004 0.000 0.264 207 V C 1.428 177.446 176.094 -0.127 0.000 1.049 207 V CA -0.606 61.581 62.300 -0.188 0.000 0.932 207 V CB 0.918 32.628 31.823 -0.188 0.000 1.011 207 V HN 0.452 nan 8.190 nan 0.000 0.475 208 R N 2.297 122.744 120.500 -0.089 0.000 2.090 208 R HA 0.099 4.442 4.340 0.004 0.000 0.228 208 R C 0.296 176.619 176.300 0.039 0.000 1.110 208 R CA 0.756 56.867 56.100 0.020 0.000 0.973 208 R CB -0.038 30.302 30.300 0.068 0.000 0.869 208 R HN 0.835 nan 8.270 nan 0.000 0.440 209 D N -1.440 118.961 120.400 0.002 0.000 2.706 209 D HA 0.213 4.855 4.640 0.004 0.000 0.225 209 D C -1.580 174.744 176.300 0.040 0.000 1.241 209 D CA -0.465 53.560 54.000 0.043 0.000 0.784 209 D CB 1.978 42.836 40.800 0.096 0.000 1.521 209 D HN -0.149 nan 8.370 nan 0.000 0.461 210 V N -0.296 119.667 119.914 0.080 0.000 2.789 210 V HA 1.041 5.164 4.120 0.004 0.000 0.311 210 V C -0.913 175.311 176.094 0.217 0.000 1.073 210 V CA -0.772 61.605 62.300 0.129 0.000 0.921 210 V CB 1.360 33.240 31.823 0.094 0.000 1.009 210 V HN 0.834 nan 8.190 nan 0.000 0.426 211 A N 4.445 127.451 122.820 0.310 0.000 2.359 211 A HA 0.701 5.024 4.320 0.004 0.000 0.303 211 A C -1.298 176.703 177.584 0.694 0.000 1.066 211 A CA -0.417 51.911 52.037 0.486 0.000 0.730 211 A CB 1.523 20.769 19.000 0.411 0.000 1.211 211 A HN 1.163 nan 8.150 nan 0.000 0.439 212 W N 3.464 125.036 121.300 0.452 0.000 2.316 212 W HA 0.469 5.132 4.660 0.005 0.000 0.308 212 W C 0.270 176.900 176.519 0.184 0.000 1.106 212 W CA -0.476 57.059 57.345 0.316 0.000 1.262 212 W CB 1.694 31.323 29.460 0.283 0.000 1.233 212 W HN 0.712 nan 8.180 nan 0.000 0.447 213 S N 6.618 122.326 115.700 0.014 0.000 2.549 213 S HA 0.132 4.604 4.470 0.004 0.000 0.283 213 S C -1.408 173.302 174.600 0.184 0.000 1.320 213 S CA -0.700 57.288 58.200 -0.354 0.000 1.058 213 S CB 1.240 63.728 63.200 -1.186 0.000 0.882 213 S HN 0.336 nan 8.310 nan 0.000 0.498 214 P HA 0.072 nan 4.420 nan 0.000 0.236 214 P C 0.483 177.857 177.300 0.124 0.000 1.177 214 P CA 0.216 63.419 63.100 0.172 0.000 0.773 214 P CB -0.155 31.650 31.700 0.175 0.000 0.878 215 T N 0.899 115.494 114.554 0.069 0.000 2.923 215 T HA 0.090 4.442 4.350 0.004 0.000 0.304 215 T C 0.367 175.137 174.700 0.117 0.000 1.044 215 T CA 0.036 62.166 62.100 0.051 0.000 1.141 215 T CB -0.152 68.682 68.868 -0.056 0.000 1.023 215 T HN -0.135 nan 8.240 nan 0.000 0.533 216 V N 5.922 125.894 119.914 0.098 0.000 2.225 216 V HA 0.602 4.725 4.120 0.004 0.000 0.264 216 V C -0.299 175.855 176.094 0.099 0.000 1.067 216 V CA -0.800 61.564 62.300 0.107 0.000 0.903 216 V CB -0.714 31.159 31.823 0.084 0.000 1.136 216 V HN 0.765 nan 8.190 nan 0.000 0.456 217 L N 0.829 122.129 121.223 0.128 0.000 2.192 217 L HA 0.727 5.069 4.340 0.004 0.000 0.250 217 L C 1.334 178.267 176.870 0.105 0.000 1.114 217 L CA -0.817 54.090 54.840 0.112 0.000 1.065 217 L CB 0.328 42.461 42.059 0.124 0.000 1.609 217 L HN 0.158 nan 8.230 nan 0.000 0.495 218 L N -0.596 120.675 121.223 0.080 0.000 1.965 218 L HA -0.122 4.220 4.340 0.004 0.000 0.226 218 L C 1.358 178.238 176.870 0.015 0.000 1.083 218 L CA 1.784 56.648 54.840 0.040 0.000 0.790 218 L CB -0.843 41.231 42.059 0.025 0.000 0.898 218 L HN 0.599 nan 8.230 nan 0.000 0.439 219 R N -0.151 120.346 120.500 -0.005 0.000 2.637 219 R HA 0.306 4.649 4.340 0.004 0.000 0.269 219 R C -0.270 175.979 176.300 -0.085 0.000 1.089 219 R CA -0.405 55.607 56.100 -0.148 0.000 1.177 219 R CB 0.346 30.427 30.300 -0.364 0.000 1.091 219 R HN 0.070 nan 8.270 nan 0.000 0.540 220 S N 0.569 116.167 115.700 -0.169 0.000 2.451 220 S HA 0.331 4.803 4.470 0.004 0.000 0.301 220 S C -1.148 173.373 174.600 -0.131 0.000 1.116 220 S CA -0.621 57.599 58.200 0.033 0.000 1.093 220 S CB 0.524 63.837 63.200 0.188 0.000 1.017 220 S HN 0.317 nan 8.310 nan 0.000 0.482 221 Y N 2.123 122.400 120.300 -0.037 0.000 2.330 221 Y HA 0.654 5.206 4.550 0.004 0.000 0.336 221 Y C -0.250 175.495 175.900 -0.258 0.000 1.036 221 Y CA -0.804 57.202 58.100 -0.156 0.000 1.125 221 Y CB 1.090 39.277 38.460 -0.456 0.000 1.194 221 Y HN 0.419 nan 8.280 nan 0.000 0.469 222 L N 3.001 124.323 121.223 0.165 0.000 2.436 222 L HA 0.849 5.191 4.340 0.004 0.000 0.268 222 L C -1.177 175.999 176.870 0.510 0.000 0.974 222 L CA -0.620 54.332 54.840 0.186 0.000 0.826 222 L CB 1.925 43.914 42.059 -0.118 0.000 1.291 222 L HN 0.664 nan 8.230 nan 0.000 0.406 223 A N 2.595 125.765 122.820 0.582 0.000 2.319 223 A HA 0.793 5.116 4.320 0.004 0.000 0.310 223 A C -0.740 177.003 177.584 0.266 0.000 1.152 223 A CA -0.258 51.993 52.037 0.356 0.000 0.783 223 A CB 1.127 20.191 19.000 0.108 0.000 1.184 223 A HN 0.706 nan 8.150 nan 0.000 0.474 224 S N 1.270 117.153 115.700 0.305 0.000 2.472 224 S HA 0.763 5.236 4.470 0.004 0.000 0.303 224 S C -0.681 174.007 174.600 0.147 0.000 1.099 224 S CA -0.675 57.709 58.200 0.308 0.000 1.077 224 S CB 1.599 65.197 63.200 0.664 0.000 1.031 224 S HN 0.795 nan 8.310 nan 0.000 0.487 225 V N 2.239 122.124 119.914 -0.049 0.000 2.540 225 V HA 0.796 4.919 4.120 0.004 0.000 0.302 225 V C -0.134 175.765 176.094 -0.325 0.000 1.035 225 V CA -0.268 61.931 62.300 -0.170 0.000 0.873 225 V CB 1.968 33.706 31.823 -0.141 0.000 0.992 225 V HN 1.094 nan 8.190 nan 0.000 0.428 226 S N 2.900 118.371 115.700 -0.380 0.000 2.671 226 S HA 0.415 4.888 4.470 0.004 0.000 0.299 226 S C 0.351 174.790 174.600 -0.268 0.000 1.116 226 S CA -0.415 57.548 58.200 -0.394 0.000 0.912 226 S CB 2.175 65.018 63.200 -0.595 0.000 1.130 226 S HN 0.733 nan 8.310 nan 0.000 0.501 227 Q N 0.621 120.304 119.800 -0.195 0.000 2.436 227 Q HA -0.005 4.337 4.340 0.004 0.000 0.209 227 Q C 0.638 176.538 176.000 -0.166 0.000 0.965 227 Q CA 1.749 57.415 55.803 -0.228 0.000 0.910 227 Q CB -0.100 28.534 28.738 -0.174 0.000 0.980 227 Q HN 0.771 nan 8.270 nan 0.000 0.491 228 D N -1.166 119.180 120.400 -0.090 0.000 2.319 228 D HA -0.047 4.596 4.640 0.004 0.000 0.230 228 D C -0.269 176.021 176.300 -0.017 0.000 1.094 228 D CA -0.031 53.951 54.000 -0.029 0.000 0.856 228 D CB -0.091 40.734 40.800 0.042 0.000 0.915 228 D HN 0.208 nan 8.370 nan 0.000 0.517 229 R N -1.214 119.249 120.500 -0.062 0.000 3.774 229 R HA -0.130 4.213 4.340 0.004 0.000 0.320 229 R C -0.384 175.992 176.300 0.126 0.000 1.175 229 R CA 1.159 57.253 56.100 -0.009 0.000 0.849 229 R CB -3.087 27.227 30.300 0.023 0.000 1.365 229 R HN 0.570 nan 8.270 nan 0.000 0.502 230 T N -3.593 111.020 114.554 0.098 0.000 2.906 230 T HA 0.636 4.988 4.350 0.004 0.000 0.295 230 T C -0.218 174.555 174.700 0.121 0.000 1.075 230 T CA -0.638 61.566 62.100 0.174 0.000 1.005 230 T CB 2.702 71.641 68.868 0.118 0.000 1.136 230 T HN 0.285 nan 8.240 nan 0.000 0.498 231 C N 3.060 122.413 119.300 0.088 0.000 2.455 231 C HA 0.821 5.284 4.460 0.004 0.000 0.320 231 C C -0.750 174.177 174.990 -0.104 0.000 1.226 231 C CA -0.879 58.120 59.018 -0.031 0.000 1.569 231 C CB -0.845 26.755 27.740 -0.232 0.000 2.200 231 C HN 0.916 nan 8.230 nan 0.000 0.491 232 I N 6.760 127.271 120.570 -0.099 0.000 2.436 232 I HA 0.422 4.594 4.170 0.004 0.000 0.289 232 I C -0.543 175.322 176.117 -0.421 0.000 1.010 232 I CA -0.522 60.548 61.300 -0.384 0.000 1.098 232 I CB 1.567 39.174 38.000 -0.656 0.000 1.266 232 I HN 0.438 nan 8.210 nan 0.000 0.434 233 I N 5.194 125.481 120.570 -0.471 0.000 2.315 233 I HA 0.202 4.375 4.170 0.004 0.000 0.291 233 I C -0.710 175.246 176.117 -0.270 0.000 1.006 233 I CA -0.572 60.580 61.300 -0.247 0.000 1.265 233 I CB 0.567 38.431 38.000 -0.226 0.000 1.387 233 I HN 0.477 nan 8.210 nan 0.000 0.475 234 W N 5.345 126.700 121.300 0.092 0.000 2.469 234 W HA 0.553 5.216 4.660 0.006 0.000 0.320 234 W C 0.233 176.906 176.519 0.257 0.000 1.086 234 W CA -0.401 57.034 57.345 0.151 0.000 1.211 234 W CB 1.385 30.850 29.460 0.009 0.000 1.298 234 W HN 0.311 nan 8.180 nan 0.000 0.525 235 T N 2.820 117.639 114.554 0.442 0.000 2.893 235 T HA 0.431 4.784 4.350 0.004 0.000 0.291 235 T C -1.342 173.210 174.700 -0.247 0.000 1.028 235 T CA -0.837 61.287 62.100 0.041 0.000 0.995 235 T CB 1.856 70.665 68.868 -0.099 0.000 1.051 235 T HN 0.396 nan 8.240 nan 0.000 0.470 236 Q N 1.888 121.332 119.800 -0.594 0.000 2.309 236 Q HA 0.228 4.571 4.340 0.004 0.000 0.254 236 Q C -0.460 175.275 176.000 -0.442 0.000 0.938 236 Q CA -0.449 54.876 55.803 -0.796 0.000 0.789 236 Q CB 1.618 29.361 28.738 -1.658 0.000 1.313 236 Q HN 0.650 nan 8.270 nan 0.000 0.438 237 D N 2.850 123.073 120.400 -0.295 0.000 2.084 237 D HA -0.007 4.635 4.640 0.004 0.000 0.199 237 D C -0.278 175.937 176.300 -0.142 0.000 0.981 237 D CA 1.218 55.112 54.000 -0.177 0.000 0.841 237 D CB 0.454 41.180 40.800 -0.123 0.000 0.997 237 D HN 0.548 nan 8.370 nan 0.000 0.454 238 N N 0.374 118.987 118.700 -0.145 0.000 2.473 238 N HA 0.030 4.772 4.740 0.004 0.000 0.291 238 N C 0.617 176.056 175.510 -0.118 0.000 1.083 238 N CA -0.534 52.456 53.050 -0.101 0.000 0.951 238 N CB 1.384 39.828 38.487 -0.072 0.000 1.164 238 N HN 0.003 nan 8.380 nan 0.000 0.480 239 E N 1.039 121.205 120.200 -0.057 0.000 2.219 239 E HA -0.236 4.117 4.350 0.004 0.000 0.198 239 E C 1.000 177.587 176.600 -0.023 0.000 0.998 239 E CA 1.502 57.890 56.400 -0.021 0.000 0.818 239 E CB 0.170 29.888 29.700 0.029 0.000 0.741 239 E HN 0.578 nan 8.360 nan 0.000 0.477 240 Q N -0.589 119.186 119.800 -0.041 0.000 2.280 240 Q HA 0.177 4.519 4.340 0.004 0.000 0.228 240 Q C 0.701 176.665 176.000 -0.059 0.000 0.857 240 Q CA 0.315 56.103 55.803 -0.026 0.000 0.939 240 Q CB 0.711 29.442 28.738 -0.010 0.000 1.114 240 Q HN 0.173 nan 8.270 nan 0.000 0.514 241 G N 1.135 109.869 108.800 -0.110 0.000 2.712 241 G HA2 0.235 4.197 3.960 0.004 0.000 0.258 241 G HA3 0.235 4.197 3.960 0.004 0.000 0.258 241 G C -2.214 172.586 174.900 -0.167 0.000 1.241 241 G CA -0.839 44.185 45.100 -0.127 0.000 0.923 241 G HN 0.163 nan 8.290 nan 0.000 0.548 242 P HA 0.207 nan 4.420 nan 0.000 0.286 242 P C -1.077 176.126 177.300 -0.162 0.000 1.293 242 P CA -0.308 62.760 63.100 -0.053 0.000 0.770 242 P CB 0.564 32.267 31.700 0.005 0.000 1.206 243 W N -0.053 121.261 121.300 0.023 0.000 2.471 243 W HA 0.416 5.078 4.660 0.004 0.000 0.318 243 W C 0.323 176.928 176.519 0.144 0.000 1.034 243 W CA -0.387 57.000 57.345 0.070 0.000 1.224 243 W CB 1.350 30.839 29.460 0.048 0.000 1.335 243 W HN 0.078 nan 8.180 nan 0.000 0.452 244 K N 3.825 124.410 120.400 0.308 0.000 2.205 244 K HA 0.244 4.566 4.320 0.004 0.000 0.279 244 K C -0.333 176.371 176.600 0.174 0.000 1.027 244 K CA -0.531 55.869 56.287 0.189 0.000 0.932 244 K CB 0.932 33.473 32.500 0.068 0.000 1.032 244 K HN 0.441 nan 8.250 nan 0.000 0.466 245 K N 2.434 122.836 120.400 0.002 0.000 2.213 245 K HA 0.218 4.541 4.320 0.004 0.000 0.270 245 K C -1.456 174.958 176.600 -0.311 0.000 1.002 245 K CA -0.293 55.762 56.287 -0.387 0.000 0.868 245 K CB 1.285 33.557 32.500 -0.379 0.000 1.093 245 K HN 0.457 nan 8.250 nan 0.000 0.454 246 T N 4.963 119.272 114.554 -0.410 0.000 3.186 246 T HA 0.238 4.591 4.350 0.004 0.000 0.320 246 T C -0.396 174.143 174.700 -0.268 0.000 0.955 246 T CA -0.668 61.305 62.100 -0.212 0.000 1.030 246 T CB 0.492 69.349 68.868 -0.018 0.000 1.013 246 T HN 0.514 nan 8.240 nan 0.000 0.454 247 L N 3.563 124.651 121.223 -0.224 0.000 2.525 247 L HA 0.077 4.419 4.340 0.004 0.000 0.278 247 L C 1.717 178.482 176.870 -0.174 0.000 1.218 247 L CA -0.319 54.396 54.840 -0.209 0.000 0.878 247 L CB 0.427 42.396 42.059 -0.150 0.000 1.127 247 L HN 0.582 nan 8.230 nan 0.000 0.492 248 L N 4.106 125.173 121.223 -0.260 0.000 1.971 248 L HA -0.157 4.185 4.340 0.004 0.000 0.215 248 L C 1.021 177.787 176.870 -0.175 0.000 1.072 248 L CA 1.915 56.548 54.840 -0.344 0.000 0.758 248 L CB -0.230 41.494 42.059 -0.558 0.000 0.889 248 L HN 0.716 nan 8.230 nan 0.000 0.433 249 K N -2.091 118.188 120.400 -0.202 0.000 2.400 249 K HA 0.320 4.643 4.320 0.004 0.000 0.246 249 K C 0.544 177.064 176.600 -0.133 0.000 0.995 249 K CA -0.599 55.609 56.287 -0.132 0.000 0.840 249 K CB 1.195 33.581 32.500 -0.190 0.000 1.293 249 K HN -0.006 nan 8.250 nan 0.000 0.445 250 E N 0.488 120.636 120.200 -0.087 0.000 2.072 250 E HA -0.085 4.268 4.350 0.004 0.000 0.191 250 E C -0.098 176.443 176.600 -0.098 0.000 0.985 250 E CA 1.083 57.438 56.400 -0.074 0.000 0.801 250 E CB 0.207 29.883 29.700 -0.041 0.000 0.750 250 E HN 0.446 nan 8.360 nan 0.000 0.452 251 E N 1.056 121.176 120.200 -0.134 0.000 2.232 251 E HA 0.253 4.605 4.350 0.004 0.000 0.265 251 E C -0.337 176.144 176.600 -0.198 0.000 1.001 251 E CA -0.408 55.911 56.400 -0.134 0.000 0.870 251 E CB 0.991 30.624 29.700 -0.111 0.000 1.175 251 E HN -0.025 nan 8.360 nan 0.000 0.407 252 K N 0.688 121.012 120.400 -0.126 0.000 2.295 252 K HA 0.192 4.515 4.320 0.004 0.000 0.270 252 K C -0.058 176.465 176.600 -0.128 0.000 1.011 252 K CA -0.084 56.154 56.287 -0.082 0.000 0.953 252 K CB 0.311 32.804 32.500 -0.012 0.000 0.956 252 K HN 0.233 nan 8.250 nan 0.000 0.477 253 F N 2.201 122.129 119.950 -0.035 0.000 2.450 253 F HA 0.086 4.615 4.527 0.004 0.000 0.339 253 F C -1.104 174.686 175.800 -0.016 0.000 1.146 253 F CA -1.717 56.272 58.000 -0.017 0.000 1.267 253 F CB 0.283 39.262 39.000 -0.034 0.000 1.178 253 F HN 0.463 nan 8.300 nan 0.000 0.585 254 P HA -0.131 nan 4.420 nan 0.000 0.217 254 P C -0.469 176.883 177.300 0.088 0.000 1.148 254 P CA 1.535 64.699 63.100 0.108 0.000 0.828 254 P CB 0.223 31.988 31.700 0.109 0.000 0.783 255 D N -3.846 116.612 120.400 0.096 0.000 2.752 255 D HA 0.246 4.889 4.640 0.004 0.000 0.313 255 D C -1.140 175.116 176.300 -0.074 0.000 1.225 255 D CA -0.769 53.251 54.000 0.033 0.000 0.976 255 D CB 1.148 41.994 40.800 0.075 0.000 1.443 255 D HN -0.449 nan 8.370 nan 0.000 0.515 256 V N 1.580 121.376 119.914 -0.196 0.000 2.740 256 V HA 0.181 4.304 4.120 0.004 0.000 0.303 256 V C 0.025 175.647 176.094 -0.785 0.000 1.054 256 V CA 0.056 62.026 62.300 -0.549 0.000 1.106 256 V CB 0.370 31.640 31.823 -0.920 0.000 0.957 256 V HN 0.291 nan 8.190 nan 0.000 0.486 257 L N 4.045 124.843 121.223 -0.709 0.000 2.307 257 L HA 0.323 4.666 4.340 0.004 0.000 0.282 257 L C 0.123 176.623 176.870 -0.618 0.000 1.051 257 L CA -0.141 54.342 54.840 -0.595 0.000 0.804 257 L CB 1.108 42.914 42.059 -0.422 0.000 1.197 257 L HN 0.769 nan 8.230 nan 0.000 0.431 258 W N 0.806 122.098 121.300 -0.015 0.000 2.952 258 W HA 0.250 4.912 4.660 0.003 0.000 0.251 258 W C 0.732 177.299 176.519 0.079 0.000 1.144 258 W CA -0.341 57.069 57.345 0.109 0.000 1.551 258 W CB 0.454 30.026 29.460 0.187 0.000 0.978 258 W HN 0.292 nan 8.180 nan 0.000 0.648 259 R N 0.373 120.994 120.500 0.200 0.000 2.808 259 R HA 0.797 5.139 4.340 0.004 0.000 0.272 259 R C -1.087 175.223 176.300 0.017 0.000 0.995 259 R CA -0.896 55.279 56.100 0.126 0.000 0.917 259 R CB 1.499 31.884 30.300 0.141 0.000 1.217 259 R HN -0.117 nan 8.270 nan 0.000 0.471 260 A N 0.241 123.072 122.820 0.017 0.000 2.520 260 A HA 0.659 4.981 4.320 0.004 0.000 0.298 260 A C -1.210 176.370 177.584 -0.007 0.000 1.051 260 A CA -0.554 51.445 52.037 -0.064 0.000 0.690 260 A CB 2.054 20.978 19.000 -0.126 0.000 1.281 260 A HN 0.518 nan 8.150 nan 0.000 0.402 261 S N 0.912 116.587 115.700 -0.042 0.000 2.614 261 S HA 0.629 5.101 4.470 0.004 0.000 0.275 261 S C -1.843 172.884 174.600 0.212 0.000 1.161 261 S CA -0.331 57.960 58.200 0.152 0.000 0.969 261 S CB 0.447 63.793 63.200 0.245 0.000 1.059 261 S HN 0.621 nan 8.310 nan 0.000 0.482 262 W N 3.658 125.165 121.300 0.346 0.000 2.365 262 W HA 0.476 5.138 4.660 0.004 0.000 0.316 262 W C 0.930 177.464 176.519 0.025 0.000 1.164 262 W CA -0.527 56.940 57.345 0.203 0.000 1.204 262 W CB 1.190 30.766 29.460 0.192 0.000 1.213 262 W HN 0.755 nan 8.180 nan 0.000 0.539 263 S N 2.533 118.047 115.700 -0.310 0.000 2.579 263 S HA 0.132 4.604 4.470 0.004 0.000 0.275 263 S C 0.656 175.213 174.600 -0.071 0.000 1.345 263 S CA -0.598 57.192 58.200 -0.682 0.000 1.031 263 S CB 0.698 63.266 63.200 -1.054 0.000 0.892 263 S HN 0.562 nan 8.310 nan 0.000 0.529 264 L N 1.253 122.479 121.223 0.006 0.000 2.622 264 L HA 0.101 4.444 4.340 0.004 0.000 0.233 264 L C 0.822 177.725 176.870 0.054 0.000 1.156 264 L CA 0.211 55.104 54.840 0.089 0.000 0.866 264 L CB -1.546 40.582 42.059 0.115 0.000 0.980 264 L HN 0.965 nan 8.230 nan 0.000 0.448 265 S N -3.084 112.619 115.700 0.005 0.000 2.586 265 S HA 0.548 5.021 4.470 0.004 0.000 0.277 265 S C 0.266 174.857 174.600 -0.015 0.000 1.131 265 S CA -0.150 58.055 58.200 0.008 0.000 0.848 265 S CB 1.625 64.837 63.200 0.021 0.000 1.091 265 S HN 0.221 nan 8.310 nan 0.000 0.453 266 G N 1.688 110.486 108.800 -0.003 0.000 2.205 266 G HA2 -0.356 3.606 3.960 0.004 0.000 0.261 266 G HA3 -0.356 3.606 3.960 0.004 0.000 0.261 266 G C 0.346 175.256 174.900 0.017 0.000 0.980 266 G CA 0.477 45.577 45.100 0.000 0.000 0.632 266 G HN 1.901 nan 8.290 nan 0.000 0.533 267 N N -1.247 117.469 118.700 0.027 0.000 2.725 267 N HA -0.183 4.559 4.740 0.004 0.000 0.251 267 N C 0.024 175.752 175.510 0.364 0.000 1.031 267 N CA 0.434 53.548 53.050 0.108 0.000 0.720 267 N CB -0.749 37.647 38.487 -0.152 0.000 0.930 267 N HN 0.594 nan 8.380 nan 0.000 0.543 268 V N 1.749 121.814 119.914 0.252 0.000 2.481 268 V HA 0.449 4.572 4.120 0.004 0.000 0.286 268 V C 0.364 176.606 176.094 0.245 0.000 1.042 268 V CA -0.597 61.858 62.300 0.258 0.000 0.928 268 V CB 1.627 33.510 31.823 0.099 0.000 0.986 268 V HN 0.223 nan 8.190 nan 0.000 0.462 269 L N 4.805 126.155 121.223 0.212 0.000 2.307 269 L HA 0.844 5.186 4.340 0.004 0.000 0.284 269 L C 0.123 177.097 176.870 0.173 0.000 1.023 269 L CA -0.194 54.556 54.840 -0.149 0.000 0.810 269 L CB 1.302 42.970 42.059 -0.652 0.000 1.231 269 L HN 0.725 nan 8.230 nan 0.000 0.423 270 A N 5.527 128.448 122.820 0.168 0.000 2.273 270 A HA 0.698 5.021 4.320 0.004 0.000 0.315 270 A C -1.250 176.337 177.584 0.005 0.000 1.256 270 A CA -0.464 51.655 52.037 0.137 0.000 0.851 270 A CB 0.474 19.479 19.000 0.008 0.000 1.172 270 A HN 0.584 nan 8.150 nan 0.000 0.508 271 L N 1.933 123.179 121.223 0.038 0.000 2.309 271 L HA 0.506 4.848 4.340 0.004 0.000 0.282 271 L C 0.301 177.133 176.870 -0.063 0.000 1.036 271 L CA 0.496 55.300 54.840 -0.060 0.000 0.806 271 L CB 1.916 43.908 42.059 -0.112 0.000 1.220 271 L HN 0.606 nan 8.230 nan 0.000 0.429 272 S N 2.067 117.727 115.700 -0.066 0.000 2.433 272 S HA 0.858 5.330 4.470 0.004 0.000 0.310 272 S C 0.186 174.806 174.600 0.033 0.000 1.097 272 S CA -0.078 58.103 58.200 -0.032 0.000 1.103 272 S CB 1.176 64.365 63.200 -0.018 0.000 0.992 272 S HN 1.089 nan 8.310 nan 0.000 0.469 273 G N 1.821 110.650 108.800 0.049 0.000 2.566 273 G HA2 0.384 4.346 3.960 0.004 0.000 0.599 273 G HA3 0.384 4.346 3.960 0.004 0.000 0.599 273 G C 0.415 175.228 174.900 -0.146 0.000 1.292 273 G CA -0.145 44.986 45.100 0.052 0.000 0.922 273 G HN 1.779 nan 8.290 nan 0.000 0.514 274 G N -0.191 108.517 108.800 -0.154 0.000 4.951 274 G HA2 -0.060 3.903 3.960 0.004 0.000 0.295 274 G HA3 -0.060 3.903 3.960 0.004 0.000 0.295 274 G C 0.355 175.333 174.900 0.130 0.000 1.540 274 G CA 1.510 46.542 45.100 -0.113 0.000 1.044 274 G HN 1.818 nan 8.290 nan 0.000 0.731 275 D N 1.074 121.566 120.400 0.153 0.000 2.387 275 D HA 0.520 5.163 4.640 0.004 0.000 0.255 275 D C 1.349 177.682 176.300 0.055 0.000 1.081 275 D CA 0.094 54.180 54.000 0.143 0.000 0.994 275 D CB 0.532 41.440 40.800 0.180 0.000 1.127 275 D HN 0.428 nan 8.370 nan 0.000 0.513 276 N N 0.827 119.547 118.700 0.034 0.000 2.601 276 N HA -0.048 4.695 4.740 0.004 0.000 0.201 276 N C -0.868 174.588 175.510 -0.090 0.000 1.355 276 N CA 0.232 53.279 53.050 -0.004 0.000 0.880 276 N CB -0.519 37.977 38.487 0.015 0.000 1.071 276 N HN 0.370 nan 8.380 nan 0.000 0.454 277 K N -2.569 117.761 120.400 -0.116 0.000 2.562 277 K HA 0.326 4.649 4.320 0.004 0.000 0.267 277 K C -1.506 175.005 176.600 -0.149 0.000 0.938 277 K CA -0.983 55.165 56.287 -0.232 0.000 0.840 277 K CB 1.277 33.512 32.500 -0.441 0.000 1.390 277 K HN -0.214 nan 8.250 nan 0.000 0.428 278 V N 2.848 122.662 119.914 -0.167 0.000 2.409 278 V HA 0.047 4.169 4.120 0.004 0.000 0.270 278 V C 0.245 176.290 176.094 -0.081 0.000 1.019 278 V CA 0.348 62.577 62.300 -0.118 0.000 1.066 278 V CB -0.062 31.671 31.823 -0.150 0.000 1.021 278 V HN 0.891 nan 8.190 nan 0.000 0.476 279 T N 4.758 119.312 114.554 -0.001 0.000 2.837 279 T HA 0.734 5.086 4.350 0.004 0.000 0.285 279 T C -0.513 174.214 174.700 0.044 0.000 0.984 279 T CA -0.768 61.330 62.100 -0.004 0.000 1.049 279 T CB 1.293 70.222 68.868 0.102 0.000 0.947 279 T HN 0.289 nan 8.240 nan 0.000 0.472 280 L N 2.210 123.363 121.223 -0.116 0.000 2.334 280 L HA 0.693 5.035 4.340 0.004 0.000 0.275 280 L C -0.966 175.795 176.870 -0.182 0.000 1.036 280 L CA -1.006 53.851 54.840 0.029 0.000 0.807 280 L CB 1.251 43.359 42.059 0.082 0.000 1.231 280 L HN 0.705 nan 8.230 nan 0.000 0.438 281 W N 2.030 123.422 121.300 0.152 0.000 2.957 281 W HA 0.580 5.243 4.660 0.004 0.000 0.336 281 W C -0.386 176.350 176.519 0.361 0.000 1.087 281 W CA -0.552 56.935 57.345 0.237 0.000 1.235 281 W CB 1.590 31.179 29.460 0.214 0.000 1.399 281 W HN 0.229 nan 8.180 nan 0.000 0.480 282 K N 1.880 122.597 120.400 0.528 0.000 2.385 282 K HA 0.421 4.743 4.320 0.004 0.000 0.248 282 K C -1.053 175.664 176.600 0.195 0.000 0.955 282 K CA -0.723 55.798 56.287 0.389 0.000 0.816 282 K CB 2.408 35.021 32.500 0.188 0.000 1.250 282 K HN 0.613 nan 8.250 nan 0.000 0.434 283 E N 2.682 122.763 120.200 -0.199 0.000 2.133 283 E HA 0.200 4.553 4.350 0.004 0.000 0.274 283 E C -0.754 175.677 176.600 -0.281 0.000 0.930 283 E CA -0.366 55.672 56.400 -0.603 0.000 0.770 283 E CB 0.804 29.671 29.700 -1.390 0.000 1.104 283 E HN 0.538 nan 8.360 nan 0.000 0.403 284 N N 3.673 122.262 118.700 -0.185 0.000 2.193 284 N HA 0.245 4.988 4.740 0.004 0.000 0.210 284 N C -0.546 174.914 175.510 -0.083 0.000 1.215 284 N CA 0.071 53.062 53.050 -0.098 0.000 0.901 284 N CB 0.788 39.248 38.487 -0.045 0.000 1.060 284 N HN 0.407 nan 8.380 nan 0.000 0.508 285 L N 0.324 121.485 121.223 -0.104 0.000 2.309 285 L HA 0.401 4.743 4.340 0.004 0.000 0.261 285 L C 0.053 176.866 176.870 -0.094 0.000 1.021 285 L CA -1.088 53.709 54.840 -0.072 0.000 0.823 285 L CB 2.135 44.169 42.059 -0.043 0.000 1.366 285 L HN -0.144 nan 8.230 nan 0.000 0.423 286 E N 1.034 121.202 120.200 -0.054 0.000 2.614 286 E HA 0.141 4.493 4.350 0.004 0.000 0.245 286 E C 0.922 177.494 176.600 -0.047 0.000 1.039 286 E CA 1.213 57.589 56.400 -0.041 0.000 0.948 286 E CB 0.001 29.692 29.700 -0.016 0.000 0.937 286 E HN 0.691 nan 8.360 nan 0.000 0.498 287 G N 4.262 113.024 108.800 -0.064 0.000 2.258 287 G HA2 -0.302 3.661 3.960 0.004 0.000 0.274 287 G HA3 -0.302 3.661 3.960 0.004 0.000 0.274 287 G C 0.065 174.945 174.900 -0.035 0.000 1.021 287 G CA 0.583 45.673 45.100 -0.015 0.000 0.798 287 G HN 0.426 nan 8.290 nan 0.000 0.507 288 K N -0.407 119.893 120.400 -0.166 0.000 2.323 288 K HA 0.521 4.844 4.320 0.004 0.000 0.259 288 K C -0.917 175.570 176.600 -0.189 0.000 0.947 288 K CA -1.084 55.160 56.287 -0.071 0.000 0.819 288 K CB 0.748 33.237 32.500 -0.018 0.000 1.109 288 K HN 0.205 nan 8.250 nan 0.000 0.429 289 W N 3.318 124.715 121.300 0.161 0.000 2.529 289 W HA 0.343 5.006 4.660 0.004 0.000 0.321 289 W C 0.141 176.875 176.519 0.358 0.000 1.047 289 W CA -0.499 56.998 57.345 0.253 0.000 1.216 289 W CB 1.237 30.825 29.460 0.214 0.000 1.357 289 W HN 0.448 nan 8.180 nan 0.000 0.489 290 E N 2.327 122.884 120.200 0.595 0.000 2.356 290 E HA 0.521 4.873 4.350 0.004 0.000 0.275 290 E C -2.835 173.873 176.600 0.179 0.000 0.904 290 E CA -2.754 53.887 56.400 0.402 0.000 0.757 290 E CB 1.913 31.722 29.700 0.181 0.000 1.232 290 E HN -0.048 nan 8.360 nan 0.000 0.442 291 P HA -0.002 nan 4.420 nan 0.000 0.264 291 P C -0.427 176.718 177.300 -0.258 0.000 1.183 291 P CA 0.279 62.971 63.100 -0.679 0.000 0.763 291 P CB 0.735 32.064 31.700 -0.618 0.000 0.807 292 A N 2.334 125.023 122.820 -0.217 0.000 2.585 292 A HA 0.630 4.952 4.320 0.004 0.000 0.266 292 A C 0.582 178.136 177.584 -0.050 0.000 1.178 292 A CA 0.534 52.535 52.037 -0.059 0.000 0.966 292 A CB -0.040 18.987 19.000 0.044 0.000 1.170 292 A HN 0.685 nan 8.150 nan 0.000 0.558 293 G N -0.200 108.532 108.800 -0.113 0.000 2.336 293 G HA2 0.491 4.454 3.960 0.004 0.000 0.300 293 G HA3 0.491 4.454 3.960 0.004 0.000 0.300 293 G C -1.530 173.312 174.900 -0.097 0.000 1.375 293 G CA -0.076 44.985 45.100 -0.065 0.000 0.885 293 G HN 0.746 nan 8.290 nan 0.000 0.599 294 E N -2.085 118.083 120.200 -0.053 0.000 2.416 294 E HA 0.690 5.042 4.350 0.004 0.000 0.280 294 E C -1.625 174.955 176.600 -0.034 0.000 1.055 294 E CA -1.176 55.183 56.400 -0.069 0.000 0.825 294 E CB 2.384 32.035 29.700 -0.081 0.000 1.312 294 E HN 0.802 nan 8.360 nan 0.000 0.452 295 V N 1.024 120.888 119.914 -0.084 0.000 2.808 295 V HA 0.374 4.497 4.120 0.004 0.000 0.308 295 V C -0.576 175.443 176.094 -0.125 0.000 1.099 295 V CA -0.797 61.475 62.300 -0.047 0.000 0.920 295 V CB 1.766 33.545 31.823 -0.073 0.000 1.014 295 V HN 0.673 nan 8.190 nan 0.000 0.425 1116 G N -0.639 108.164 108.800 0.006 0.000 2.379 1116 G HA2 0.941 4.904 3.960 0.004 0.000 0.327 1116 G HA3 0.941 4.904 3.960 0.004 0.000 0.327 1116 G C -2.292 172.613 174.900 0.008 0.000 1.145 1116 G CA -0.641 44.459 45.100 0.001 0.000 0.905 1116 G HN 0.816 nan 8.290 nan 0.000 0.466 1117 P HA 0.642 nan 4.420 nan 0.000 0.301 1117 P C -0.493 176.809 177.300 0.004 0.000 1.420 1117 P CA 0.009 63.113 63.100 0.006 0.000 1.006 1117 P CB 0.757 32.461 31.700 0.007 0.000 0.982 1118 C N 2.355 121.657 119.300 0.004 0.000 2.492 1118 C HA 0.880 5.342 4.460 0.004 0.000 0.284 1118 C C 0.827 175.818 174.990 0.002 0.000 1.082 1118 C CA 0.168 59.187 59.018 0.003 0.000 1.555 1118 C CB -0.370 27.371 27.740 0.002 0.000 1.798 1118 C HN 0.853 nan 8.230 nan 0.000 0.413 1135 N N 1.406 120.080 118.700 -0.044 0.000 2.512 1135 N HA 0.085 4.827 4.740 0.004 0.000 0.183 1135 N C 1.472 176.944 175.510 -0.064 0.000 1.073 1135 N CA 0.952 53.973 53.050 -0.047 0.000 0.911 1135 N CB -0.103 38.356 38.487 -0.046 0.000 0.964 1135 N HN 0.314 nan 8.380 nan 0.000 0.447 1136 A N 1.540 124.316 122.820 -0.073 0.000 2.042 1136 A HA -0.239 4.084 4.320 0.004 0.000 0.222 1136 A C 2.118 179.678 177.584 -0.039 0.000 1.167 1136 A CA 1.406 53.396 52.037 -0.078 0.000 0.649 1136 A CB -0.367 18.586 19.000 -0.079 0.000 0.809 1136 A HN 0.294 nan 8.150 nan 0.000 0.457 1137 K N -0.674 119.708 120.400 -0.030 0.000 1.991 1137 K HA -0.124 4.198 4.320 0.004 0.000 0.212 1137 K C 2.024 178.619 176.600 -0.009 0.000 1.049 1137 K CA 1.578 57.858 56.287 -0.011 0.000 0.932 1137 K CB -0.444 32.049 32.500 -0.012 0.000 0.717 1137 K HN 0.521 nan 8.250 nan 0.000 0.441 1138 L N 1.313 122.522 121.223 -0.022 0.000 1.994 1138 L HA -0.180 4.163 4.340 0.004 0.000 0.208 1138 L C 2.288 179.139 176.870 -0.032 0.000 1.071 1138 L CA 1.400 56.228 54.840 -0.020 0.000 0.745 1138 L CB -0.220 41.827 42.059 -0.020 0.000 0.892 1138 L HN 0.225 nan 8.230 nan 0.000 0.431 1139 I N -0.657 119.862 120.570 -0.086 0.000 2.423 1139 I HA -0.340 3.833 4.170 0.004 0.000 0.254 1139 I C 2.236 178.347 176.117 -0.010 0.000 1.151 1139 I CA 1.222 62.420 61.300 -0.171 0.000 1.421 1139 I CB -0.188 37.585 38.000 -0.379 0.000 1.079 1139 I HN 0.365 nan 8.210 nan 0.000 0.431 1140 M N 0.011 119.645 119.600 0.056 0.000 2.506 1140 M HA -0.052 4.431 4.480 0.004 0.000 0.260 1140 M C 2.108 178.445 176.300 0.062 0.000 1.104 1140 M CA 1.203 56.590 55.300 0.146 0.000 1.112 1140 M CB -0.198 32.500 32.600 0.163 0.000 1.401 1140 M HN 0.016 nan 8.290 nan 0.000 0.473 1141 K N 0.409 120.822 120.400 0.021 0.000 2.001 1141 K HA -0.208 4.115 4.320 0.004 0.000 0.208 1141 K C 1.938 178.521 176.600 -0.030 0.000 1.048 1141 K CA 1.586 57.868 56.287 -0.007 0.000 0.932 1141 K CB -0.147 32.350 32.500 -0.005 0.000 0.715 1141 K HN 0.432 nan 8.250 nan 0.000 0.437 1142 E N 0.266 120.469 120.200 0.004 0.000 2.110 1142 E HA -0.216 4.137 4.350 0.004 0.000 0.193 1142 E C 1.861 178.488 176.600 0.045 0.000 0.988 1142 E CA 0.949 57.373 56.400 0.041 0.000 0.804 1142 E CB 0.073 29.834 29.700 0.100 0.000 0.745 1142 E HN 0.040 nan 8.360 nan 0.000 0.458 1143 R N 0.635 121.129 120.500 -0.009 0.000 2.299 1143 R HA 0.124 4.467 4.340 0.004 0.000 0.197 1143 R C 0.428 176.506 176.300 -0.371 0.000 0.971 1143 R CA 0.458 56.463 56.100 -0.158 0.000 1.030 1143 R CB -0.312 29.883 30.300 -0.175 0.000 0.932 1143 R HN 0.200 nan 8.270 nan 0.000 0.477 1144 R N -1.403 118.955 120.500 -0.237 0.000 3.863 1144 R HA -0.207 4.136 4.340 0.004 0.000 0.313 1144 R C -0.824 175.416 176.300 -0.100 0.000 1.202 1144 R CA 0.764 56.711 56.100 -0.255 0.000 0.852 1144 R CB -2.360 27.618 30.300 -0.536 0.000 1.292 1144 R HN 0.155 nan 8.270 nan 0.000 0.519 1145 F N 0.238 120.215 119.950 0.045 0.000 2.389 1145 F HA 0.185 4.714 4.527 0.003 0.000 0.337 1145 F C 1.826 177.620 175.800 -0.010 0.000 1.112 1145 F CA 0.421 58.400 58.000 -0.036 0.000 1.192 1145 F CB 0.981 39.840 39.000 -0.235 0.000 1.185 1145 F HN 0.015 nan 8.300 nan 0.000 0.552 1146 T N -0.868 113.799 114.554 0.188 0.000 2.804 1146 T HA 0.614 4.966 4.350 0.004 0.000 0.272 1146 T C 0.784 175.517 174.700 0.055 0.000 0.986 1146 T CA -0.286 61.920 62.100 0.176 0.000 0.999 1146 T CB 1.326 70.399 68.868 0.341 0.000 1.307 1146 T HN 0.551 nan 8.240 nan 0.000 0.586 1147 A N 0.443 123.310 122.820 0.079 0.000 2.067 1147 A HA 0.162 4.485 4.320 0.004 0.000 0.217 1147 A C 2.229 179.831 177.584 0.031 0.000 1.156 1147 A CA 1.201 53.261 52.037 0.038 0.000 0.683 1147 A CB -1.049 17.975 19.000 0.041 0.000 0.808 1147 A HN 1.102 nan 8.150 nan 0.000 0.455 1148 S N -1.422 114.338 115.700 0.100 0.000 2.671 1148 S HA 0.109 4.581 4.470 0.004 0.000 0.220 1148 S C 0.290 174.902 174.600 0.019 0.000 0.951 1148 S CA -0.548 57.728 58.200 0.126 0.000 0.932 1148 S CB -0.828 62.529 63.200 0.261 0.000 0.777 1148 S HN 0.445 nan 8.310 nan 0.000 0.508 1149 Y N 3.150 123.174 120.300 -0.461 0.000 2.511 1149 Y HA 0.412 4.965 4.550 0.004 0.000 0.332 1149 Y C 0.070 175.646 175.900 -0.540 0.000 1.177 1149 Y CA 0.614 58.076 58.100 -1.064 0.000 1.422 1149 Y CB 0.377 38.154 38.460 -1.138 0.000 1.271 1149 Y HN 0.247 nan 8.280 nan 0.000 0.550 1150 T N 6.633 120.389 114.554 -1.330 0.000 2.792 1150 T HA 0.576 4.928 4.350 0.004 0.000 0.303 1150 T C -1.460 172.718 174.700 -0.870 0.000 1.310 1150 T CA -0.621 60.921 62.100 -0.930 0.000 1.007 1150 T CB 1.307 69.896 68.868 -0.465 0.000 1.335 1150 T HN 0.557 nan 8.240 nan 0.000 0.504 1151 F N -1.070 118.543 119.950 -0.563 0.000 2.643 1151 F HA 0.988 5.518 4.527 0.005 0.000 0.314 1151 F C -1.161 174.517 175.800 -0.204 0.000 1.096 1151 F CA -1.598 56.197 58.000 -0.342 0.000 0.953 1151 F CB 1.211 40.047 39.000 -0.274 0.000 1.345 1151 F HN 0.939 nan 8.300 nan 0.000 0.468 1152 A N 2.029 124.917 122.820 0.113 0.000 2.555 1152 A HA 0.695 5.018 4.320 0.004 0.000 0.297 1152 A C -1.827 175.781 177.584 0.040 0.000 1.060 1152 A CA -0.829 51.207 52.037 -0.002 0.000 0.710 1152 A CB 1.827 20.738 19.000 -0.148 0.000 1.282 1152 A HN 0.987 nan 8.150 nan 0.000 0.399 1153 K N 1.816 122.219 120.400 0.006 0.000 2.501 1153 K HA 0.655 4.977 4.320 0.004 0.000 0.252 1153 K C -1.618 174.969 176.600 -0.022 0.000 0.934 1153 K CA -0.516 55.804 56.287 0.056 0.000 0.797 1153 K CB 1.324 33.917 32.500 0.155 0.000 1.270 1153 K HN 0.550 nan 8.250 nan 0.000 0.431 1154 F N 1.021 121.060 119.950 0.148 0.000 2.380 1154 F HA 0.342 4.871 4.527 0.004 0.000 0.325 1154 F C 0.896 176.789 175.800 0.154 0.000 1.136 1154 F CA 0.478 58.565 58.000 0.145 0.000 1.171 1154 F CB 1.816 40.915 39.000 0.165 0.000 1.230 1154 F HN 0.391 nan 8.300 nan 0.000 0.554 1155 S N 0.110 116.024 115.700 0.358 0.000 2.618 1155 S HA 0.432 4.904 4.470 0.004 0.000 0.277 1155 S C -0.535 174.164 174.600 0.164 0.000 1.138 1155 S CA -0.737 57.601 58.200 0.230 0.000 0.844 1155 S CB 1.178 64.477 63.200 0.166 0.000 1.127 1155 S HN 0.820 nan 8.310 nan 0.000 0.474 1156 T N 0.282 114.878 114.554 0.069 0.000 2.855 1156 T HA 0.453 4.806 4.350 0.004 0.000 0.322 1156 T C 1.352 176.024 174.700 -0.047 0.000 1.088 1156 T CA 0.965 63.036 62.100 -0.047 0.000 1.104 1156 T CB 0.019 68.698 68.868 -0.314 0.000 0.996 1156 T HN 2.199 nan 8.240 nan 0.000 0.549 1157 G N 0.609 109.381 108.800 -0.048 0.000 2.179 1157 G HA2 -0.247 3.715 3.960 0.004 0.000 0.260 1157 G HA3 -0.247 3.715 3.960 0.004 0.000 0.260 1157 G C 0.554 175.482 174.900 0.046 0.000 0.977 1157 G CA 0.667 45.760 45.100 -0.011 0.000 0.641 1157 G HN 2.049 nan 8.290 nan 0.000 0.533 1158 S N -1.344 114.406 115.700 0.083 0.000 3.867 1158 S HA -0.164 4.308 4.470 0.004 0.000 0.334 1158 S C 0.632 175.346 174.600 0.189 0.000 1.069 1158 S CA 1.533 59.815 58.200 0.136 0.000 0.977 1158 S CB -1.284 61.972 63.200 0.094 0.000 0.889 1158 S HN 0.959 nan 8.310 nan 0.000 0.484 1159 M N 1.032 120.751 119.600 0.197 0.000 2.478 1159 M HA 0.683 5.166 4.480 0.004 0.000 0.327 1159 M C -0.258 176.141 176.300 0.165 0.000 1.187 1159 M CA -0.784 54.611 55.300 0.158 0.000 1.022 1159 M CB 1.233 33.896 32.600 0.104 0.000 1.629 1159 M HN 0.355 nan 8.290 nan 0.000 0.461 1160 L N 4.469 125.710 121.223 0.030 0.000 2.372 1160 L HA 0.598 4.941 4.340 0.004 0.000 0.274 1160 L C -1.318 175.492 176.870 -0.099 0.000 0.988 1160 L CA -0.497 54.238 54.840 -0.176 0.000 0.833 1160 L CB 1.380 43.209 42.059 -0.383 0.000 1.236 1160 L HN 0.725 nan 8.230 nan 0.000 0.410 1161 L N 2.875 124.060 121.223 -0.063 0.000 2.282 1161 L HA 0.943 5.285 4.340 0.004 0.000 0.288 1161 L C -0.050 176.792 176.870 -0.047 0.000 1.033 1161 L CA -0.217 54.617 54.840 -0.011 0.000 0.807 1161 L CB 1.510 43.610 42.059 0.068 0.000 1.209 1161 L HN 0.693 nan 8.230 nan 0.000 0.423 1162 T N -0.154 114.326 114.554 -0.125 0.000 2.926 1162 T HA 0.416 4.769 4.350 0.004 0.000 0.289 1162 T C -0.463 173.973 174.700 -0.440 0.000 1.054 1162 T CA -1.021 60.903 62.100 -0.294 0.000 1.015 1162 T CB 1.761 70.477 68.868 -0.253 0.000 1.167 1162 T HN 0.753 nan 8.240 nan 0.000 0.526 1163 K N 0.698 120.615 120.400 -0.806 0.000 2.339 1163 K HA 0.262 4.585 4.320 0.004 0.000 0.286 1163 K C -1.187 175.204 176.600 -0.348 0.000 1.050 1163 K CA -0.244 55.598 56.287 -0.742 0.000 0.956 1163 K CB 0.255 32.143 32.500 -1.019 0.000 0.990 1163 K HN 0.697 nan 8.250 nan 0.000 0.475 1164 D N 5.402 125.680 120.400 -0.204 0.000 2.330 1164 D HA 0.074 4.716 4.640 0.004 0.000 0.249 1164 D C 0.730 176.990 176.300 -0.067 0.000 1.306 1164 D CA -0.567 53.363 54.000 -0.116 0.000 0.956 1164 D CB 0.597 41.349 40.800 -0.080 0.000 1.261 1164 D HN 0.629 nan 8.370 nan 0.000 0.544 1165 I N 0.333 120.868 120.570 -0.059 0.000 3.369 1165 I HA -0.018 4.155 4.170 0.004 0.000 0.288 1165 I C 0.068 176.186 176.117 0.002 0.000 1.321 1165 I CA 0.401 61.687 61.300 -0.022 0.000 1.358 1165 I CB 0.030 38.015 38.000 -0.025 0.000 1.038 1165 I HN 0.091 nan 8.210 nan 0.000 0.516 1166 V N 1.104 121.013 119.914 -0.008 0.000 3.523 1166 V HA 0.321 4.444 4.120 0.004 0.000 0.255 1166 V C 1.739 177.833 176.094 -0.000 0.000 1.226 1166 V CA 0.573 62.874 62.300 0.000 0.000 1.092 1166 V CB -0.253 31.565 31.823 -0.009 0.000 0.817 1166 V HN 0.544 nan 8.190 nan 0.000 0.458 1167 G N 0.073 108.869 108.800 -0.007 0.000 2.667 1167 G HA2 0.140 4.102 3.960 0.004 0.000 0.250 1167 G HA3 0.140 4.102 3.960 0.004 0.000 0.250 1167 G C 0.705 175.606 174.900 0.002 0.000 1.212 1167 G CA -0.170 44.925 45.100 -0.008 0.000 0.874 1167 G HN 0.314 nan 8.290 nan 0.000 0.561 1168 K N -0.331 120.069 120.400 -0.001 0.000 2.097 1168 K HA -0.111 4.211 4.320 0.004 0.000 0.206 1168 K C 2.666 179.272 176.600 0.010 0.000 1.049 1168 K CA 1.800 58.100 56.287 0.023 0.000 0.933 1168 K CB -0.004 32.523 32.500 0.044 0.000 0.717 1168 K HN 0.492 nan 8.250 nan 0.000 0.442 1169 S N -1.152 114.465 115.700 -0.139 0.000 2.535 1169 S HA 0.171 4.644 4.470 0.004 0.000 0.214 1169 S C 1.355 175.835 174.600 -0.201 0.000 0.980 1169 S CA 0.210 58.111 58.200 -0.498 0.000 0.907 1169 S CB 0.674 63.077 63.200 -1.328 0.000 0.790 1169 S HN 0.405 nan 8.310 nan 0.000 0.510 1170 G N 0.247 109.005 108.800 -0.070 0.000 2.136 1170 G HA2 -0.195 3.768 3.960 0.004 0.000 0.242 1170 G HA3 -0.195 3.768 3.960 0.004 0.000 0.242 1170 G C -0.099 174.775 174.900 -0.043 0.000 0.989 1170 G CA 0.112 45.200 45.100 -0.021 0.000 0.682 1170 G HN 0.898 nan 8.290 nan 0.000 0.522 1171 V N -0.063 119.812 119.914 -0.066 0.000 2.760 1171 V HA 0.787 4.909 4.120 0.004 0.000 0.309 1171 V C 0.124 176.228 176.094 0.017 0.000 1.077 1171 V CA -0.162 62.104 62.300 -0.057 0.000 0.910 1171 V CB 1.947 33.727 31.823 -0.071 0.000 1.008 1171 V HN 0.678 nan 8.190 nan 0.000 0.424 1172 S N 4.660 120.356 115.700 -0.007 0.000 2.509 1172 S HA 0.810 5.282 4.470 0.004 0.000 0.297 1172 S C -0.849 173.773 174.600 0.036 0.000 1.118 1172 S CA -0.509 57.713 58.200 0.036 0.000 1.074 1172 S CB 0.800 63.988 63.200 -0.019 0.000 1.038 1172 S HN 0.547 nan 8.310 nan 0.000 0.498 1173 I N 4.221 124.839 120.570 0.081 0.000 2.439 1173 I HA 0.398 4.570 4.170 0.004 0.000 0.283 1173 I C -0.591 175.555 176.117 0.047 0.000 1.023 1173 I CA -0.573 60.767 61.300 0.066 0.000 1.100 1173 I CB 1.758 39.829 38.000 0.118 0.000 1.238 1173 I HN 0.473 nan 8.210 nan 0.000 0.445 1174 K N 5.906 126.320 120.400 0.024 0.000 2.274 1174 K HA 0.500 4.822 4.320 0.004 0.000 0.262 1174 K C -0.349 176.279 176.600 0.047 0.000 0.961 1174 K CA -0.880 55.423 56.287 0.027 0.000 0.833 1174 K CB 2.470 34.978 32.500 0.012 0.000 1.102 1174 K HN 0.477 nan 8.250 nan 0.000 0.436 1175 R N 3.136 123.668 120.500 0.054 0.000 2.491 1175 R HA 0.243 4.586 4.340 0.004 0.000 0.283 1175 R C -0.906 175.443 176.300 0.082 0.000 1.072 1175 R CA -0.054 56.089 56.100 0.071 0.000 1.048 1175 R CB 0.421 30.755 30.300 0.056 0.000 0.983 1175 R HN 0.574 nan 8.270 nan 0.000 0.450 1176 L N 7.089 128.384 121.223 0.120 0.000 2.491 1176 L HA 0.422 4.765 4.340 0.004 0.000 0.267 1176 L C -2.403 174.545 176.870 0.129 0.000 0.971 1176 L CA -2.267 52.655 54.840 0.136 0.000 0.857 1176 L CB 2.519 44.702 42.059 0.207 0.000 1.226 1176 L HN 0.573 nan 8.230 nan 0.000 0.408 1177 P HA 0.096 nan 4.420 nan 0.000 0.267 1177 P C -0.891 176.451 177.300 0.069 0.000 1.209 1177 P CA 0.209 63.350 63.100 0.068 0.000 0.763 1177 P CB 0.805 32.535 31.700 0.050 0.000 0.816 1178 T N 2.848 117.433 114.554 0.052 0.000 2.930 1178 T HA 0.408 4.761 4.350 0.004 0.000 0.313 1178 T C -0.856 173.857 174.700 0.022 0.000 1.019 1178 T CA -0.463 61.658 62.100 0.035 0.000 1.004 1178 T CB 0.232 69.097 68.868 -0.006 0.000 0.987 1178 T HN 0.296 nan 8.240 nan 0.000 0.456 1179 E N 0.000 120.215 120.200 0.025 0.000 2.725 1179 E HA 0.000 4.352 4.350 0.004 0.000 0.291 1179 E CA 0.000 56.411 56.400 0.019 0.000 0.976 1179 E CB 0.000 29.711 29.700 0.019 0.000 0.812 1179 E HN 0.000 nan 8.360 nan 0.000 0.440