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 2p9n_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.456 177.584 -0.214 0.000 1.274 2 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 2 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 3 Y N 1.429 121.570 120.300 -0.265 0.000 2.387 3 Y HA 0.750 5.301 4.550 0.002 0.000 0.330 3 Y C -0.165 175.672 175.900 -0.105 0.000 1.133 3 Y CA -0.301 57.666 58.100 -0.223 0.000 1.152 3 Y CB 1.157 39.458 38.460 -0.266 0.000 1.215 3 Y HN 0.751 nan 8.280 nan 0.000 0.466 4 H N 2.311 120.953 119.070 -0.713 0.000 2.771 4 H HA 0.432 4.989 4.556 0.002 0.000 0.361 4 H C -1.539 173.191 175.328 -0.997 0.000 1.108 4 H CA -0.597 55.082 56.048 -0.616 0.000 1.201 4 H CB 1.778 31.210 29.762 -0.549 0.000 1.681 4 H HN 0.552 nan 8.280 nan 0.000 0.534 5 S N 4.608 119.562 115.700 -1.244 0.000 2.429 5 S HA 0.241 4.712 4.470 0.002 0.000 0.302 5 S C 0.092 174.129 174.600 -0.939 0.000 1.115 5 S CA -0.568 57.144 58.200 -0.813 0.000 1.095 5 S CB -0.026 63.029 63.200 -0.243 0.000 0.987 5 S HN 0.623 nan 8.310 nan 0.000 0.474 6 F N 4.931 124.600 119.950 -0.468 0.000 2.698 6 F HA 0.387 4.915 4.527 0.002 0.000 0.295 6 F C 0.670 176.367 175.800 -0.172 0.000 1.124 6 F CA -0.072 57.719 58.000 -0.348 0.000 1.426 6 F CB 0.328 39.074 39.000 -0.424 0.000 1.120 6 F HN 0.606 nan 8.300 nan 0.000 0.583 7 L N -4.303 116.929 121.223 0.014 0.000 3.167 7 L HA 0.252 4.593 4.340 0.002 0.000 0.273 7 L C 0.085 176.970 176.870 0.026 0.000 0.969 7 L CA -1.001 53.859 54.840 0.034 0.000 1.033 7 L CB 1.124 43.219 42.059 0.060 0.000 1.544 7 L HN -0.301 nan 8.230 nan 0.000 0.393 8 V N -3.361 116.571 119.914 0.031 0.000 3.649 8 V HA 0.372 4.493 4.120 0.002 0.000 0.275 8 V C 0.718 176.835 176.094 0.037 0.000 1.281 8 V CA 0.369 62.692 62.300 0.038 0.000 1.143 8 V CB -0.631 31.211 31.823 0.032 0.000 0.892 8 V HN 0.723 nan 8.190 nan 0.000 0.441 9 E N 1.190 121.406 120.200 0.026 0.000 2.254 9 E HA 0.427 4.778 4.350 0.002 0.000 0.261 9 E C -2.665 173.944 176.600 0.016 0.000 1.051 9 E CA -2.483 53.926 56.400 0.015 0.000 0.902 9 E CB 0.829 30.527 29.700 -0.003 0.000 1.168 9 E HN 0.201 nan 8.360 nan 0.000 0.423 10 P HA 0.040 nan 4.420 nan 0.000 0.269 10 P C -0.697 176.592 177.300 -0.018 0.000 1.215 10 P CA 0.338 63.440 63.100 0.004 0.000 0.780 10 P CB 0.432 32.130 31.700 -0.003 0.000 0.898 11 I N 1.934 122.498 120.570 -0.009 0.000 2.306 11 I HA 0.061 4.232 4.170 0.002 0.000 0.288 11 I C 1.228 177.325 176.117 -0.034 0.000 1.036 11 I CA 0.151 61.431 61.300 -0.034 0.000 1.221 11 I CB 0.736 38.732 38.000 -0.006 0.000 1.385 11 I HN 0.332 nan 8.210 nan 0.000 0.472 12 S N 4.408 120.070 115.700 -0.063 0.000 2.382 12 S HA -0.091 4.380 4.470 0.002 0.000 0.228 12 S C 0.451 175.017 174.600 -0.056 0.000 1.027 12 S CA 0.587 58.750 58.200 -0.061 0.000 0.991 12 S CB -0.226 62.924 63.200 -0.083 0.000 0.823 12 S HN 0.850 nan 8.310 nan 0.000 0.469 13 C N 0.036 119.299 119.300 -0.060 0.000 3.292 13 C HA 0.696 5.157 4.460 0.002 0.000 0.338 13 C C -0.845 174.123 174.990 -0.037 0.000 1.323 13 C CA -1.303 57.677 59.018 -0.063 0.000 1.232 13 C CB 1.072 28.756 27.740 -0.093 0.000 1.517 13 C HN 0.639 nan 8.230 nan 0.000 0.470 14 H N 0.601 119.636 119.070 -0.058 0.000 2.949 14 H HA 0.895 5.452 4.556 0.002 0.000 0.356 14 H C -1.053 174.263 175.328 -0.019 0.000 1.212 14 H CA -0.253 55.729 56.048 -0.110 0.000 1.136 14 H CB 1.817 31.484 29.762 -0.159 0.000 1.869 14 H HN 1.766 nan 8.280 nan 0.000 0.556 15 A N 1.091 123.997 122.820 0.144 0.000 2.566 15 A HA 0.485 4.807 4.320 0.002 0.000 0.297 15 A C -2.318 175.467 177.584 0.334 0.000 1.059 15 A CA -0.792 51.421 52.037 0.294 0.000 0.691 15 A CB 1.112 20.281 19.000 0.281 0.000 1.282 15 A HN 0.598 nan 8.150 nan 0.000 0.401 16 W N 1.514 123.016 121.300 0.336 0.000 2.706 16 W HA 0.542 5.204 4.660 0.002 0.000 0.346 16 W C 0.494 176.843 176.519 -0.284 0.000 1.071 16 W CA -0.269 57.136 57.345 0.100 0.000 1.206 16 W CB 1.346 30.855 29.460 0.082 0.000 1.413 16 W HN 0.917 nan 8.180 nan 0.000 0.542 17 N N 0.679 119.028 118.700 -0.586 0.000 2.322 17 N HA 0.116 4.857 4.740 0.002 0.000 0.270 17 N C 0.853 176.138 175.510 -0.376 0.000 1.286 17 N CA -0.295 52.049 53.050 -1.176 0.000 0.948 17 N CB 0.452 38.202 38.487 -1.228 0.000 1.164 17 N HN 0.512 nan 8.380 nan 0.000 0.551 18 K N -1.104 119.117 120.400 -0.297 0.000 2.025 18 K HA -0.114 4.207 4.320 0.002 0.000 0.207 18 K C 0.105 176.661 176.600 -0.073 0.000 1.049 18 K CA 1.472 57.692 56.287 -0.112 0.000 0.933 18 K CB -0.198 32.263 32.500 -0.066 0.000 0.714 18 K HN 0.478 nan 8.250 nan 0.000 0.438 19 D N 0.652 121.011 120.400 -0.068 0.000 2.363 19 D HA -0.023 4.618 4.640 0.002 0.000 0.226 19 D C -0.235 176.054 176.300 -0.019 0.000 1.020 19 D CA 0.284 54.266 54.000 -0.031 0.000 0.892 19 D CB 0.195 40.992 40.800 -0.006 0.000 0.900 19 D HN 0.107 nan 8.370 nan 0.000 0.531 20 R N -0.703 119.789 120.500 -0.015 0.000 3.416 20 R HA -0.152 4.189 4.340 0.002 0.000 0.263 20 R C 0.751 177.174 176.300 0.205 0.000 1.053 20 R CA 0.493 56.615 56.100 0.036 0.000 0.705 20 R CB -3.310 26.856 30.300 -0.223 0.000 1.124 20 R HN 0.174 nan 8.270 nan 0.000 0.444 21 T N -0.738 113.942 114.554 0.210 0.000 3.040 21 T HA 0.093 4.444 4.350 0.002 0.000 0.252 21 T C 0.634 175.558 174.700 0.374 0.000 1.064 21 T CA 0.718 62.956 62.100 0.229 0.000 1.110 21 T CB 0.452 69.396 68.868 0.127 0.000 0.921 21 T HN 0.328 nan 8.240 nan 0.000 0.480 22 Q N 0.200 120.211 119.800 0.352 0.000 2.423 22 Q HA 0.680 5.021 4.340 0.002 0.000 0.278 22 Q C -1.432 174.706 176.000 0.231 0.000 1.097 22 Q CA -0.701 55.322 55.803 0.367 0.000 0.809 22 Q CB 3.158 32.118 28.738 0.371 0.000 1.391 22 Q HN 0.255 nan 8.270 nan 0.000 0.428 23 I N 0.215 120.786 120.570 0.002 0.000 2.582 23 I HA 0.704 4.875 4.170 0.002 0.000 0.292 23 I C -1.470 174.533 176.117 -0.189 0.000 1.066 23 I CA -0.766 60.264 61.300 -0.450 0.000 1.053 23 I CB 1.671 38.788 38.000 -1.472 0.000 1.241 23 I HN 0.788 nan 8.210 nan 0.000 0.421 24 A N 8.447 131.220 122.820 -0.078 0.000 2.290 24 A HA 0.769 5.091 4.320 0.002 0.000 0.310 24 A C -0.594 176.861 177.584 -0.215 0.000 1.202 24 A CA -0.542 51.410 52.037 -0.142 0.000 0.837 24 A CB 0.543 19.438 19.000 -0.175 0.000 1.139 24 A HN 0.752 nan 8.150 nan 0.000 0.509 25 I N -0.708 119.715 120.570 -0.246 0.000 2.865 25 I HA 0.704 4.876 4.170 0.002 0.000 0.302 25 I C -0.916 175.054 176.117 -0.245 0.000 1.140 25 I CA -0.890 60.259 61.300 -0.251 0.000 1.021 25 I CB 1.921 39.689 38.000 -0.387 0.000 1.233 25 I HN 0.556 nan 8.210 nan 0.000 0.427 26 C N 6.198 125.368 119.300 -0.217 0.000 2.293 26 C HA 0.650 5.111 4.460 0.002 0.000 0.323 26 C C -2.472 172.389 174.990 -0.215 0.000 1.240 26 C CA -1.541 57.336 59.018 -0.235 0.000 1.497 26 C CB 1.319 28.950 27.740 -0.181 0.000 2.171 26 C HN 0.687 nan 8.230 nan 0.000 0.465 27 P HA 0.222 nan 4.420 nan 0.000 0.219 27 P C -0.453 176.757 177.300 -0.150 0.000 1.847 27 P CA 0.113 63.102 63.100 -0.184 0.000 1.059 27 P CB -0.235 31.354 31.700 -0.186 0.000 1.900 28 N N 1.005 119.630 118.700 -0.125 0.000 2.696 28 N HA -0.171 4.570 4.740 0.002 0.000 0.256 28 N C -0.505 174.911 175.510 -0.157 0.000 1.031 28 N CA 0.966 53.950 53.050 -0.111 0.000 0.730 28 N CB -1.265 37.174 38.487 -0.080 0.000 0.894 28 N HN 0.502 nan 8.380 nan 0.000 0.544 29 N N -1.077 117.516 118.700 -0.179 0.000 2.732 29 N HA 0.236 4.978 4.740 0.002 0.000 0.259 29 N C -0.035 175.386 175.510 -0.149 0.000 1.402 29 N CA -0.439 52.471 53.050 -0.232 0.000 0.829 29 N CB 0.752 39.101 38.487 -0.230 0.000 1.495 29 N HN 0.102 nan 8.380 nan 0.000 0.511 30 H N 0.136 119.184 119.070 -0.038 0.000 2.539 30 H HA 0.270 4.827 4.556 0.002 0.000 0.267 30 H C -0.228 175.111 175.328 0.019 0.000 0.982 30 H CA 0.515 56.567 56.048 0.007 0.000 1.146 30 H CB 0.610 30.399 29.762 0.044 0.000 1.382 30 H HN 0.418 nan 8.280 nan 0.000 0.577 31 E N 0.078 120.300 120.200 0.036 0.000 2.239 31 E HA 0.504 4.855 4.350 0.002 0.000 0.261 31 E C -0.680 175.830 176.600 -0.150 0.000 1.016 31 E CA -0.873 55.517 56.400 -0.015 0.000 0.882 31 E CB 2.646 32.371 29.700 0.041 0.000 1.190 31 E HN -0.198 nan 8.360 nan 0.000 0.415 32 V N 2.414 122.236 119.914 -0.152 0.000 2.447 32 V HA 0.179 4.301 4.120 0.002 0.000 0.292 32 V C -1.313 174.729 176.094 -0.086 0.000 1.021 32 V CA -0.816 61.341 62.300 -0.239 0.000 0.850 32 V CB 1.028 32.620 31.823 -0.385 0.000 1.005 32 V HN 0.578 nan 8.190 nan 0.000 0.426 33 H N 4.845 123.782 119.070 -0.221 0.000 2.517 33 H HA 0.581 5.138 4.556 0.002 0.000 0.317 33 H C -0.203 174.991 175.328 -0.223 0.000 1.080 33 H CA -0.884 55.036 56.048 -0.214 0.000 1.301 33 H CB 1.366 31.057 29.762 -0.118 0.000 1.425 33 H HN 0.481 nan 8.280 nan 0.000 0.471 34 I N 4.405 124.897 120.570 -0.130 0.000 2.330 34 I HA 0.160 4.332 4.170 0.002 0.000 0.289 34 I C -0.525 175.538 176.117 -0.090 0.000 1.001 34 I CA -0.576 60.684 61.300 -0.067 0.000 1.193 34 I CB 0.454 38.453 38.000 -0.001 0.000 1.345 34 I HN 0.377 nan 8.210 nan 0.000 0.461 35 Y N 4.619 124.885 120.300 -0.056 0.000 2.419 35 Y HA 0.492 5.043 4.550 0.002 0.000 0.328 35 Y C 0.255 176.364 175.900 0.347 0.000 1.162 35 Y CA -0.579 57.589 58.100 0.113 0.000 1.174 35 Y CB 1.468 39.950 38.460 0.036 0.000 1.228 35 Y HN 0.488 nan 8.280 nan 0.000 0.473 36 E N 1.906 122.452 120.200 0.577 0.000 2.343 36 E HA 0.349 4.700 4.350 0.002 0.000 0.270 36 E C -1.451 175.320 176.600 0.284 0.000 0.895 36 E CA -0.981 55.691 56.400 0.454 0.000 0.767 36 E CB 1.533 31.373 29.700 0.234 0.000 1.248 36 E HN 0.503 nan 8.360 nan 0.000 0.440 37 K N 1.205 121.566 120.400 -0.065 0.000 2.205 37 K HA 0.274 4.596 4.320 0.002 0.000 0.279 37 K C -1.071 175.391 176.600 -0.230 0.000 1.027 37 K CA -0.231 55.766 56.287 -0.483 0.000 0.932 37 K CB 1.520 33.583 32.500 -0.728 0.000 1.032 37 K HN 0.306 nan 8.250 nan 0.000 0.466 38 S N 1.903 117.460 115.700 -0.239 0.000 2.652 38 S HA 0.462 4.933 4.470 0.002 0.000 0.252 38 S C 0.154 174.663 174.600 -0.152 0.000 1.219 38 S CA 0.338 58.458 58.200 -0.133 0.000 1.151 38 S CB 0.457 63.617 63.200 -0.067 0.000 1.080 38 S HN 1.001 nan 8.310 nan 0.000 0.481 39 G N 5.196 113.911 108.800 -0.143 0.000 2.557 39 G HA2 -0.297 3.664 3.960 0.002 0.000 0.292 39 G HA3 -0.297 3.664 3.960 0.002 0.000 0.292 39 G C 0.078 174.865 174.900 -0.187 0.000 1.162 39 G CA 0.559 45.582 45.100 -0.129 0.000 0.964 39 G HN 0.706 nan 8.290 nan 0.000 0.541 40 N N 1.093 119.686 118.700 -0.179 0.000 2.416 40 N HA 0.358 5.099 4.740 0.002 0.000 0.267 40 N C -0.393 174.963 175.510 -0.256 0.000 1.294 40 N CA -0.197 52.721 53.050 -0.220 0.000 0.891 40 N CB 0.830 39.236 38.487 -0.135 0.000 1.238 40 N HN 0.237 nan 8.380 nan 0.000 0.508 41 K N -0.148 120.078 120.400 -0.290 0.000 2.340 41 K HA 0.384 4.705 4.320 0.002 0.000 0.244 41 K C -1.120 175.269 176.600 -0.353 0.000 0.973 41 K CA -0.462 55.691 56.287 -0.223 0.000 0.828 41 K CB 1.707 34.166 32.500 -0.068 0.000 1.226 41 K HN 0.029 nan 8.250 nan 0.000 0.437 42 W N 0.579 121.845 121.300 -0.058 0.000 2.551 42 W HA 0.481 5.142 4.660 0.002 0.000 0.330 42 W C -0.382 176.280 176.519 0.238 0.000 1.063 42 W CA -0.680 56.709 57.345 0.074 0.000 1.222 42 W CB 1.609 31.049 29.460 -0.033 0.000 1.349 42 W HN 0.005 nan 8.180 nan 0.000 0.536 43 V N 2.885 123.118 119.914 0.532 0.000 2.638 43 V HA 0.218 4.339 4.120 0.002 0.000 0.306 43 V C -0.264 175.921 176.094 0.152 0.000 1.052 43 V CA -1.267 61.215 62.300 0.303 0.000 0.885 43 V CB 1.546 33.446 31.823 0.128 0.000 0.999 43 V HN 0.485 nan 8.190 nan 0.000 0.424 44 Q N 2.017 121.730 119.800 -0.146 0.000 2.296 44 Q HA 0.291 4.633 4.340 0.002 0.000 0.262 44 Q C 0.580 176.389 176.000 -0.317 0.000 0.981 44 Q CA -0.017 55.413 55.803 -0.623 0.000 0.905 44 Q CB 1.517 29.832 28.738 -0.706 0.000 1.186 44 Q HN 0.864 nan 8.270 nan 0.000 0.399 45 V N 0.661 120.390 119.914 -0.310 0.000 3.455 45 V HA 0.317 4.438 4.120 0.002 0.000 0.250 45 V C 0.218 175.997 176.094 -0.524 0.000 1.230 45 V CA 0.140 62.227 62.300 -0.355 0.000 1.105 45 V CB 0.393 32.016 31.823 -0.334 0.000 0.850 45 V HN 0.668 nan 8.190 nan 0.000 0.461 46 H N 0.604 119.617 119.070 -0.095 0.000 2.895 46 H HA 0.769 5.326 4.556 0.002 0.000 0.373 46 H C -1.338 173.874 175.328 -0.194 0.000 1.174 46 H CA -0.448 55.559 56.048 -0.069 0.000 1.144 46 H CB 2.527 32.312 29.762 0.039 0.000 1.793 46 H HN 0.442 nan 8.280 nan 0.000 0.551 47 E N 2.065 122.263 120.200 -0.003 0.000 2.283 47 E HA 0.269 4.620 4.350 0.002 0.000 0.258 47 E C -1.405 175.129 176.600 -0.110 0.000 0.893 47 E CA -0.675 55.666 56.400 -0.099 0.000 0.798 47 E CB 0.789 30.407 29.700 -0.138 0.000 1.242 47 E HN 0.189 nan 8.360 nan 0.000 0.414 48 L N 4.908 125.972 121.223 -0.266 0.000 2.288 48 L HA 0.360 4.702 4.340 0.002 0.000 0.283 48 L C -0.409 176.326 176.870 -0.225 0.000 1.072 48 L CA 0.033 54.562 54.840 -0.518 0.000 0.862 48 L CB 0.624 41.892 42.059 -1.319 0.000 1.245 48 L HN 0.385 nan 8.230 nan 0.000 0.432 49 K N 2.914 123.321 120.400 0.011 0.000 2.293 49 K HA 0.465 4.786 4.320 0.002 0.000 0.267 49 K C 0.223 176.906 176.600 0.138 0.000 1.010 49 K CA -0.250 56.092 56.287 0.091 0.000 0.875 49 K CB 2.070 34.614 32.500 0.075 0.000 1.106 49 K HN 0.348 nan 8.250 nan 0.000 0.450 50 E N 0.391 120.637 120.200 0.076 0.000 2.090 50 E HA 0.020 4.371 4.350 0.002 0.000 0.208 50 E C -0.606 175.832 176.600 -0.270 0.000 1.032 50 E CA 0.153 56.430 56.400 -0.204 0.000 1.430 50 E CB 0.277 29.638 29.700 -0.565 0.000 3.680 50 E HN 0.514 nan 8.360 nan 0.000 1.007 51 H N 0.847 119.895 119.070 -0.037 0.000 2.764 51 H HA 0.162 4.719 4.556 0.002 0.000 0.341 51 H C 0.176 175.488 175.328 -0.027 0.000 1.072 51 H CA 0.701 56.791 56.048 0.070 0.000 1.444 51 H CB 1.219 31.065 29.762 0.140 0.000 1.458 51 H HN 0.089 nan 8.280 nan 0.000 0.572 52 N N 1.409 120.137 118.700 0.047 0.000 2.270 52 N HA 0.088 4.829 4.740 0.002 0.000 0.198 52 N C 0.090 175.301 175.510 -0.499 0.000 1.117 52 N CA -0.062 52.861 53.050 -0.210 0.000 0.845 52 N CB 0.631 39.063 38.487 -0.090 0.000 0.980 52 N HN 0.719 nan 8.380 nan 0.000 0.486 53 G N -1.069 107.573 108.800 -0.264 0.000 2.725 53 G HA2 0.308 4.269 3.960 0.002 0.000 0.288 53 G HA3 0.308 4.269 3.960 0.002 0.000 0.288 53 G C -1.269 173.763 174.900 0.220 0.000 1.399 53 G CA -0.666 44.360 45.100 -0.124 0.000 0.859 53 G HN 0.138 nan 8.290 nan 0.000 0.479 54 Q N -0.065 119.887 119.800 0.252 0.000 2.300 54 Q HA 0.205 4.546 4.340 0.002 0.000 0.280 54 Q C 0.001 175.966 176.000 -0.058 0.000 1.033 54 Q CA -0.072 55.800 55.803 0.115 0.000 0.903 54 Q CB 1.776 30.529 28.738 0.026 0.000 1.195 54 Q HN 0.225 nan 8.270 nan 0.000 0.386 55 V N 3.239 123.079 119.914 -0.124 0.000 2.479 55 V HA -0.020 4.101 4.120 0.002 0.000 0.281 55 V C 1.346 177.341 176.094 -0.165 0.000 1.031 55 V CA 0.784 62.937 62.300 -0.245 0.000 1.038 55 V CB 0.790 32.476 31.823 -0.228 0.000 0.981 55 V HN 1.000 nan 8.190 nan 0.000 0.478 56 T N 0.633 115.089 114.554 -0.163 0.000 3.023 56 T HA 0.397 4.748 4.350 0.002 0.000 0.253 56 T C 0.584 175.223 174.700 -0.103 0.000 1.038 56 T CA 0.386 62.418 62.100 -0.113 0.000 0.962 56 T CB 0.495 69.305 68.868 -0.096 0.000 1.018 56 T HN 0.917 nan 8.240 nan 0.000 0.521 57 G N 0.334 109.062 108.800 -0.120 0.000 2.766 57 G HA2 0.558 4.519 3.960 0.002 0.000 0.297 57 G HA3 0.558 4.519 3.960 0.002 0.000 0.297 57 G C -1.917 172.922 174.900 -0.102 0.000 1.431 57 G CA -0.568 44.474 45.100 -0.097 0.000 1.042 57 G HN 0.261 nan 8.290 nan 0.000 0.542 58 V N 1.441 121.308 119.914 -0.079 0.000 2.686 58 V HA 0.662 4.783 4.120 0.002 0.000 0.306 58 V C -1.395 174.712 176.094 0.021 0.000 1.065 58 V CA -0.697 61.563 62.300 -0.066 0.000 0.894 58 V CB 2.188 33.951 31.823 -0.100 0.000 1.004 58 V HN 0.806 nan 8.190 nan 0.000 0.424 59 D N 2.320 122.767 120.400 0.078 0.000 2.879 59 D HA 0.422 5.063 4.640 0.002 0.000 0.236 59 D C -1.727 174.887 176.300 0.523 0.000 1.171 59 D CA -0.292 53.882 54.000 0.291 0.000 0.868 59 D CB 2.100 43.075 40.800 0.291 0.000 1.598 59 D HN 0.451 nan 8.370 nan 0.000 0.497 60 W N 3.683 125.198 121.300 0.359 0.000 2.417 60 W HA 0.684 5.345 4.660 0.002 0.000 0.315 60 W C -0.992 175.621 176.519 0.157 0.000 1.045 60 W CA -1.268 56.242 57.345 0.275 0.000 1.221 60 W CB 1.228 30.797 29.460 0.182 0.000 1.309 60 W HN 0.472 nan 8.180 nan 0.000 0.453 61 A N 9.518 132.433 122.820 0.158 0.000 2.302 61 A HA 0.334 4.655 4.320 0.002 0.000 0.295 61 A C -1.219 176.401 177.584 0.061 0.000 1.235 61 A CA -1.098 50.763 52.037 -0.293 0.000 0.876 61 A CB 0.480 18.732 19.000 -1.247 0.000 1.133 61 A HN 0.476 nan 8.150 nan 0.000 0.533 62 P HA -0.218 nan 4.420 nan 0.000 0.210 62 P C 0.425 177.742 177.300 0.029 0.000 1.185 62 P CA 1.573 64.687 63.100 0.024 0.000 0.924 62 P CB 0.180 31.889 31.700 0.016 0.000 0.786 63 D N 0.162 120.564 120.400 0.004 0.000 2.078 63 D HA -0.121 4.520 4.640 0.002 0.000 0.193 63 D C 2.203 178.514 176.300 0.018 0.000 0.990 63 D CA 2.126 56.130 54.000 0.008 0.000 0.827 63 D CB -0.914 39.883 40.800 -0.005 0.000 0.975 63 D HN 0.311 nan 8.370 nan 0.000 0.451 64 S N 0.227 115.916 115.700 -0.018 0.000 2.555 64 S HA -0.147 4.324 4.470 0.002 0.000 0.230 64 S C 0.894 175.548 174.600 0.090 0.000 0.978 64 S CA 0.332 58.531 58.200 -0.001 0.000 0.934 64 S CB -0.444 62.711 63.200 -0.074 0.000 0.766 64 S HN 0.282 nan 8.310 nan 0.000 0.533 65 N N 1.353 120.156 118.700 0.172 0.000 2.714 65 N HA -0.184 4.557 4.740 0.002 0.000 0.252 65 N C -0.966 174.860 175.510 0.527 0.000 1.014 65 N CA 0.498 53.815 53.050 0.445 0.000 0.735 65 N CB -0.665 38.063 38.487 0.402 0.000 0.924 65 N HN 0.642 nan 8.380 nan 0.000 0.540 66 R N 0.513 121.206 120.500 0.321 0.000 2.589 66 R HA 0.570 4.912 4.340 0.002 0.000 0.293 66 R C 0.084 176.541 176.300 0.261 0.000 0.963 66 R CA -0.640 55.662 56.100 0.337 0.000 0.905 66 R CB 1.359 31.837 30.300 0.297 0.000 1.144 66 R HN 0.163 nan 8.270 nan 0.000 0.459 67 I N 2.518 123.178 120.570 0.148 0.000 2.377 67 I HA 0.294 4.465 4.170 0.002 0.000 0.293 67 I C -0.468 175.824 176.117 0.292 0.000 0.987 67 I CA -0.878 60.379 61.300 -0.073 0.000 1.185 67 I CB 1.939 39.459 38.000 -0.800 0.000 1.341 67 I HN 0.217 nan 8.210 nan 0.000 0.455 68 V N 6.436 126.463 119.914 0.189 0.000 2.495 68 V HA 0.696 4.817 4.120 0.002 0.000 0.298 68 V C -0.207 175.813 176.094 -0.122 0.000 1.031 68 V CA 0.037 62.239 62.300 -0.163 0.000 0.871 68 V CB 2.121 33.355 31.823 -0.981 0.000 0.988 68 V HN 0.903 nan 8.190 nan 0.000 0.432 69 T N 3.178 117.747 114.554 0.026 0.000 2.906 69 T HA 0.725 5.076 4.350 0.002 0.000 0.295 69 T C -0.556 174.223 174.700 0.131 0.000 1.061 69 T CA -0.515 61.656 62.100 0.117 0.000 1.000 69 T CB 1.256 70.344 68.868 0.368 0.000 1.103 69 T HN 1.381 nan 8.240 nan 0.000 0.486 70 C N 0.259 119.526 119.300 -0.055 0.000 2.609 70 C HA 1.044 5.506 4.460 0.002 0.000 0.313 70 C C 0.505 175.321 174.990 -0.290 0.000 1.175 70 C CA -0.242 58.724 59.018 -0.087 0.000 1.434 70 C CB 0.785 28.468 27.740 -0.094 0.000 2.005 70 C HN 1.404 nan 8.230 nan 0.000 0.471 71 G N 1.039 109.670 108.800 -0.282 0.000 2.818 71 G HA2 0.627 4.588 3.960 0.002 0.000 0.286 71 G HA3 0.627 4.588 3.960 0.002 0.000 0.286 71 G C 0.574 175.420 174.900 -0.090 0.000 1.364 71 G CA 0.203 45.139 45.100 -0.272 0.000 0.938 71 G HN 1.344 nan 8.290 nan 0.000 0.490 72 T N -2.079 112.437 114.554 -0.063 0.000 3.098 72 T HA -0.076 4.276 4.350 0.002 0.000 0.266 72 T C 1.255 175.944 174.700 -0.019 0.000 1.145 72 T CA 1.665 63.743 62.100 -0.037 0.000 1.092 72 T CB -0.198 68.657 68.868 -0.022 0.000 0.908 72 T HN 0.465 nan 8.240 nan 0.000 0.526 73 D N 1.305 121.710 120.400 0.008 0.000 2.363 73 D HA -0.014 4.627 4.640 0.002 0.000 0.226 73 D C 1.153 177.463 176.300 0.016 0.000 1.020 73 D CA -0.089 53.923 54.000 0.020 0.000 0.892 73 D CB -0.461 40.377 40.800 0.065 0.000 0.900 73 D HN 0.586 nan 8.370 nan 0.000 0.531 74 R N -1.862 118.639 120.500 0.001 0.000 3.728 74 R HA -0.140 4.201 4.340 0.002 0.000 0.478 74 R C 0.040 176.321 176.300 -0.031 0.000 0.932 74 R CA 1.056 57.141 56.100 -0.024 0.000 1.317 74 R CB -2.030 28.247 30.300 -0.037 0.000 1.987 74 R HN 0.224 nan 8.270 nan 0.000 0.509 75 N N 0.671 119.374 118.700 0.004 0.000 2.418 75 N HA 0.691 5.432 4.740 0.002 0.000 0.283 75 N C -0.370 175.103 175.510 -0.062 0.000 1.267 75 N CA 0.394 53.376 53.050 -0.113 0.000 0.975 75 N CB 0.950 39.293 38.487 -0.240 0.000 1.167 75 N HN 0.284 nan 8.380 nan 0.000 0.581 76 A N 0.542 123.158 122.820 -0.341 0.000 2.512 76 A HA 0.449 4.770 4.320 0.002 0.000 0.290 76 A C -2.027 175.245 177.584 -0.521 0.000 1.041 76 A CA -0.628 51.273 52.037 -0.227 0.000 0.911 76 A CB -0.095 18.801 19.000 -0.173 0.000 1.407 76 A HN 0.514 nan 8.150 nan 0.000 0.398 77 Y N 1.144 121.279 120.300 -0.275 0.000 2.352 77 Y HA 0.553 5.104 4.550 0.002 0.000 0.339 77 Y C 0.391 175.969 175.900 -0.537 0.000 0.992 77 Y CA -0.999 56.792 58.100 -0.514 0.000 1.100 77 Y CB 1.915 39.851 38.460 -0.874 0.000 1.192 77 Y HN 0.406 nan 8.280 nan 0.000 0.458 78 V N 3.061 122.768 119.914 -0.345 0.000 2.465 78 V HA 0.164 4.285 4.120 0.002 0.000 0.279 78 V C -0.902 175.155 176.094 -0.063 0.000 1.045 78 V CA -0.863 61.353 62.300 -0.141 0.000 0.938 78 V CB 0.312 32.089 31.823 -0.076 0.000 0.986 78 V HN 0.682 nan 8.190 nan 0.000 0.467 79 W N 2.845 124.239 121.300 0.158 0.000 2.429 79 W HA 0.631 5.292 4.660 0.002 0.000 0.314 79 W C 0.229 176.993 176.519 0.408 0.000 1.062 79 W CA -0.439 57.046 57.345 0.233 0.000 1.211 79 W CB 1.383 30.900 29.460 0.094 0.000 1.305 79 W HN 0.412 nan 8.180 nan 0.000 0.476 80 T N 3.723 118.593 114.554 0.526 0.000 2.888 80 T HA 0.453 4.804 4.350 0.002 0.000 0.284 80 T C -1.136 173.606 174.700 0.070 0.000 1.017 80 T CA -0.758 61.532 62.100 0.317 0.000 1.022 80 T CB 1.502 70.490 68.868 0.200 0.000 1.013 80 T HN 0.171 nan 8.240 nan 0.000 0.465 81 L N 3.053 124.092 121.223 -0.306 0.000 2.260 81 L HA 0.494 4.836 4.340 0.002 0.000 0.289 81 L C -0.412 176.254 176.870 -0.340 0.000 1.057 81 L CA -0.319 54.082 54.840 -0.731 0.000 0.811 81 L CB 0.217 41.636 42.059 -1.066 0.000 1.184 81 L HN 0.399 nan 8.230 nan 0.000 0.429 82 K N 4.421 124.661 120.400 -0.267 0.000 2.356 82 K HA 0.632 4.954 4.320 0.002 0.000 0.243 82 K C 0.775 177.298 176.600 -0.127 0.000 1.072 82 K CA 0.445 56.652 56.287 -0.134 0.000 1.014 82 K CB 0.670 33.134 32.500 -0.061 0.000 1.523 82 K HN 0.809 nan 8.250 nan 0.000 0.455 83 G N 2.245 110.971 108.800 -0.123 0.000 3.729 83 G HA2 -0.428 3.533 3.960 0.002 0.000 0.327 83 G HA3 -0.428 3.533 3.960 0.002 0.000 0.327 83 G C 0.902 175.752 174.900 -0.084 0.000 1.293 83 G CA 0.570 45.622 45.100 -0.079 0.000 1.011 83 G HN 0.538 nan 8.290 nan 0.000 0.673 84 R N 2.035 122.506 120.500 -0.048 0.000 2.546 84 R HA 0.434 4.775 4.340 0.002 0.000 0.320 84 R C 0.270 176.581 176.300 0.018 0.000 1.021 84 R CA 1.150 57.259 56.100 0.015 0.000 1.088 84 R CB 0.187 30.517 30.300 0.050 0.000 1.278 84 R HN 0.865 nan 8.270 nan 0.000 0.557 85 T N -3.739 110.745 114.554 -0.116 0.000 2.868 85 T HA 0.411 4.762 4.350 0.002 0.000 0.306 85 T C -1.264 173.298 174.700 -0.230 0.000 1.224 85 T CA -0.771 61.274 62.100 -0.090 0.000 1.012 85 T CB 1.020 69.904 68.868 0.027 0.000 1.221 85 T HN 0.147 nan 8.240 nan 0.000 0.499 86 W N 1.573 122.839 121.300 -0.056 0.000 2.391 86 W HA 0.622 5.283 4.660 0.002 0.000 0.311 86 W C 0.094 176.750 176.519 0.228 0.000 1.087 86 W CA -0.735 56.644 57.345 0.056 0.000 1.209 86 W CB 1.512 30.953 29.460 -0.031 0.000 1.273 86 W HN 0.278 nan 8.180 nan 0.000 0.482 87 K N 5.033 125.663 120.400 0.383 0.000 2.235 87 K HA 0.410 4.731 4.320 0.002 0.000 0.266 87 K C -2.509 174.136 176.600 0.075 0.000 0.980 87 K CA -2.102 54.316 56.287 0.218 0.000 0.849 87 K CB 1.506 34.070 32.500 0.107 0.000 1.098 87 K HN 0.166 nan 8.250 nan 0.000 0.445 88 P HA 0.220 nan 4.420 nan 0.000 0.284 88 P C -0.769 176.335 177.300 -0.327 0.000 1.253 88 P CA -0.381 62.168 63.100 -0.918 0.000 0.800 88 P CB 1.039 31.654 31.700 -1.808 0.000 0.961 89 T N 3.505 117.942 114.554 -0.194 0.000 2.809 89 T HA 0.323 4.674 4.350 0.002 0.000 0.284 89 T C 0.148 174.847 174.700 -0.001 0.000 0.992 89 T CA -0.503 61.623 62.100 0.043 0.000 0.957 89 T CB 0.689 69.711 68.868 0.256 0.000 0.942 89 T HN 0.299 nan 8.240 nan 0.000 0.439 90 L N 4.124 125.357 121.223 0.018 0.000 2.456 90 L HA 0.486 4.827 4.340 0.002 0.000 0.272 90 L C -0.841 175.924 176.870 -0.176 0.000 1.189 90 L CA -0.063 54.648 54.840 -0.216 0.000 0.846 90 L CB 0.517 42.489 42.059 -0.144 0.000 1.111 90 L HN 0.377 nan 8.230 nan 0.000 0.475 91 V N 5.879 125.605 119.914 -0.312 0.000 2.445 91 V HA 0.204 4.325 4.120 0.002 0.000 0.283 91 V C -0.242 175.736 176.094 -0.194 0.000 1.014 91 V CA -0.626 61.565 62.300 -0.183 0.000 0.852 91 V CB 1.351 33.072 31.823 -0.170 0.000 1.021 91 V HN 0.506 nan 8.190 nan 0.000 0.435 92 I N 5.383 125.845 120.570 -0.180 0.000 2.680 92 I HA 0.028 4.199 4.170 0.002 0.000 0.286 92 I C 1.340 177.379 176.117 -0.131 0.000 1.144 92 I CA 0.681 61.881 61.300 -0.166 0.000 1.370 92 I CB 0.137 38.030 38.000 -0.179 0.000 1.420 92 I HN 0.528 nan 8.210 nan 0.000 0.540 93 L N 5.592 126.764 121.223 -0.085 0.000 2.395 93 L HA 0.099 4.440 4.340 0.002 0.000 0.218 93 L C 0.904 177.819 176.870 0.074 0.000 1.130 93 L CA 0.063 54.897 54.840 -0.010 0.000 0.826 93 L CB -0.453 41.599 42.059 -0.010 0.000 0.941 93 L HN 0.593 nan 8.230 nan 0.000 0.451 94 R N 1.202 121.708 120.500 0.010 0.000 3.152 94 R HA -0.165 4.176 4.340 0.002 0.000 0.252 94 R C -0.715 175.639 176.300 0.090 0.000 0.930 94 R CA 0.630 56.760 56.100 0.050 0.000 0.642 94 R CB -2.136 28.185 30.300 0.036 0.000 1.205 94 R HN 0.518 nan 8.270 nan 0.000 0.452 95 I N -2.806 117.759 120.570 -0.008 0.000 3.095 95 I HA 0.435 4.606 4.170 0.002 0.000 0.310 95 I C 0.408 176.490 176.117 -0.058 0.000 1.196 95 I CA -1.245 60.017 61.300 -0.064 0.000 0.985 95 I CB 2.164 40.104 38.000 -0.101 0.000 1.250 95 I HN -0.001 nan 8.210 nan 0.000 0.446 96 N N 0.970 119.629 118.700 -0.068 0.000 2.200 96 N HA 0.265 5.006 4.740 0.002 0.000 0.224 96 N C -0.076 175.399 175.510 -0.059 0.000 1.179 96 N CA -0.480 52.536 53.050 -0.056 0.000 0.877 96 N CB 0.352 38.809 38.487 -0.050 0.000 1.072 96 N HN 0.440 nan 8.380 nan 0.000 0.519 97 R N 0.197 120.656 120.500 -0.070 0.000 3.018 97 R HA 0.740 5.081 4.340 0.002 0.000 0.243 97 R C -0.513 175.746 176.300 -0.067 0.000 1.315 97 R CA -0.938 55.120 56.100 -0.069 0.000 1.039 97 R CB -0.039 30.212 30.300 -0.082 0.000 1.315 97 R HN 0.106 nan 8.270 nan 0.000 0.492 98 A N 0.572 123.352 122.820 -0.067 0.000 2.407 98 A HA 0.546 4.867 4.320 0.002 0.000 0.248 98 A C -0.008 177.532 177.584 -0.073 0.000 1.082 98 A CA 0.052 52.050 52.037 -0.064 0.000 0.785 98 A CB 0.059 19.022 19.000 -0.063 0.000 1.020 98 A HN 0.672 nan 8.150 nan 0.000 0.489 99 A N 1.292 124.071 122.820 -0.068 0.000 2.366 99 A HA 0.518 4.839 4.320 0.002 0.000 0.272 99 A C 1.022 178.559 177.584 -0.078 0.000 1.135 99 A CA -0.301 51.694 52.037 -0.070 0.000 0.804 99 A CB 0.269 19.232 19.000 -0.062 0.000 1.064 99 A HN 0.919 nan 8.150 nan 0.000 0.499 100 R N 0.778 121.232 120.500 -0.076 0.000 2.225 100 R HA 0.185 4.526 4.340 0.002 0.000 0.194 100 R C 0.090 176.351 176.300 -0.064 0.000 0.957 100 R CA 1.448 57.504 56.100 -0.074 0.000 1.042 100 R CB -0.390 29.862 30.300 -0.079 0.000 1.004 100 R HN 1.093 nan 8.270 nan 0.000 0.509 101 C N -3.284 115.982 119.300 -0.056 0.000 3.321 101 C HA 0.841 5.302 4.460 0.002 0.000 0.329 101 C C -0.869 174.103 174.990 -0.030 0.000 1.394 101 C CA -1.294 57.699 59.018 -0.042 0.000 1.291 101 C CB 1.328 29.052 27.740 -0.025 0.000 1.606 101 C HN 0.008 nan 8.230 nan 0.000 0.463 102 V N 1.222 121.126 119.914 -0.017 0.000 3.098 102 V HA 0.877 4.998 4.120 0.002 0.000 0.294 102 V C -1.919 174.213 176.094 0.064 0.000 1.351 102 V CA -0.198 62.100 62.300 -0.003 0.000 0.999 102 V CB 2.222 33.964 31.823 -0.135 0.000 1.104 102 V HN 1.136 nan 8.190 nan 0.000 0.438 103 R N 3.757 124.369 120.500 0.186 0.000 2.535 103 R HA 0.285 4.626 4.340 0.002 0.000 0.274 103 R C -1.509 175.112 176.300 0.535 0.000 1.090 103 R CA -0.393 55.922 56.100 0.357 0.000 0.930 103 R CB 1.715 32.291 30.300 0.459 0.000 1.223 103 R HN 0.807 nan 8.270 nan 0.000 0.441 104 W N 1.284 122.803 121.300 0.365 0.000 2.112 104 W HA 0.420 5.081 4.660 0.002 0.000 0.349 104 W C 0.975 177.456 176.519 -0.062 0.000 1.289 104 W CA 0.074 57.574 57.345 0.258 0.000 1.256 104 W CB 0.650 30.233 29.460 0.204 0.000 1.148 104 W HN 0.603 nan 8.180 nan 0.000 0.590 105 A N 3.049 125.782 122.820 -0.144 0.000 2.279 105 A HA 0.373 4.694 4.320 0.002 0.000 0.303 105 A C -1.753 175.689 177.584 -0.236 0.000 1.108 105 A CA -1.205 50.238 52.037 -0.990 0.000 0.830 105 A CB 0.301 18.525 19.000 -1.294 0.000 1.106 105 A HN 0.489 nan 8.150 nan 0.000 0.493 106 P HA -0.189 nan 4.420 nan 0.000 0.215 106 P C 0.973 178.269 177.300 -0.007 0.000 1.153 106 P CA 1.887 64.987 63.100 0.000 0.000 0.853 106 P CB -0.142 31.584 31.700 0.044 0.000 0.788 107 N N -0.242 118.438 118.700 -0.033 0.000 2.571 107 N HA -0.112 4.630 4.740 0.002 0.000 0.189 107 N C 0.008 175.530 175.510 0.019 0.000 1.154 107 N CA 0.268 53.317 53.050 -0.002 0.000 0.907 107 N CB -0.727 37.762 38.487 0.004 0.000 0.977 107 N HN 0.089 nan 8.380 nan 0.000 0.449 108 E N -0.436 119.785 120.200 0.035 0.000 2.805 108 E HA -0.223 4.129 4.350 0.002 0.000 0.266 108 E C -0.063 176.668 176.600 0.218 0.000 1.092 108 E CA 0.597 57.040 56.400 0.072 0.000 0.781 108 E CB -0.804 28.824 29.700 -0.120 0.000 1.379 108 E HN 0.642 nan 8.360 nan 0.000 0.433 109 K N 0.407 120.947 120.400 0.234 0.000 2.358 109 K HA 0.082 4.403 4.320 0.002 0.000 0.197 109 K C 0.396 177.246 176.600 0.416 0.000 1.025 109 K CA 0.496 56.951 56.287 0.280 0.000 1.104 109 K CB 0.383 32.974 32.500 0.151 0.000 0.855 109 K HN 0.274 nan 8.250 nan 0.000 0.531 110 K N 0.397 121.075 120.400 0.463 0.000 2.639 110 K HA 0.268 4.589 4.320 0.002 0.000 0.279 110 K C -1.282 175.526 176.600 0.346 0.000 0.976 110 K CA -0.973 55.555 56.287 0.402 0.000 0.861 110 K CB 0.887 33.573 32.500 0.309 0.000 1.436 110 K HN -0.109 nan 8.250 nan 0.000 0.400 111 F N -0.644 119.443 119.950 0.228 0.000 2.588 111 F HA 0.878 5.406 4.527 0.002 0.000 0.314 111 F C -1.172 174.792 175.800 0.273 0.000 1.069 111 F CA -1.111 56.952 58.000 0.105 0.000 0.931 111 F CB 1.729 40.367 39.000 -0.602 0.000 1.260 111 F HN 0.741 nan 8.300 nan 0.000 0.465 112 A N 1.792 125.032 122.820 0.699 0.000 2.340 112 A HA 0.845 5.166 4.320 0.002 0.000 0.331 112 A C -1.500 176.254 177.584 0.284 0.000 1.140 112 A CA -0.877 51.403 52.037 0.406 0.000 0.801 112 A CB 1.541 20.656 19.000 0.192 0.000 1.234 112 A HN 0.870 nan 8.150 nan 0.000 0.469 113 V N 1.675 121.691 119.914 0.170 0.000 2.482 113 V HA 0.587 4.709 4.120 0.002 0.000 0.295 113 V C 0.701 176.796 176.094 0.002 0.000 1.026 113 V CA -0.254 62.093 62.300 0.079 0.000 0.856 113 V CB 1.518 33.393 31.823 0.087 0.000 1.001 113 V HN 1.210 nan 8.190 nan 0.000 0.424 114 G N 3.138 111.920 108.800 -0.029 0.000 2.420 114 G HA2 0.684 4.646 3.960 0.002 0.000 0.284 114 G HA3 0.684 4.646 3.960 0.002 0.000 0.284 114 G C -0.117 174.736 174.900 -0.078 0.000 1.177 114 G CA 0.225 45.286 45.100 -0.066 0.000 0.841 114 G HN 0.993 nan 8.290 nan 0.000 0.527 115 S N -0.553 115.085 115.700 -0.103 0.000 2.656 115 S HA 0.604 5.075 4.470 0.002 0.000 0.273 115 S C 0.874 175.402 174.600 -0.121 0.000 1.168 115 S CA -0.052 58.083 58.200 -0.107 0.000 0.817 115 S CB 1.385 64.519 63.200 -0.109 0.000 1.146 115 S HN 1.124 nan 8.310 nan 0.000 0.475 116 G N 0.217 108.948 108.800 -0.115 0.000 2.848 116 G HA2 0.135 4.096 3.960 0.002 0.000 0.208 116 G HA3 0.135 4.096 3.960 0.002 0.000 0.208 116 G C 0.672 175.500 174.900 -0.120 0.000 1.152 116 G CA 0.253 45.282 45.100 -0.119 0.000 0.789 116 G HN 0.647 nan 8.290 nan 0.000 0.531 117 S N 0.233 115.854 115.700 -0.132 0.000 2.631 117 S HA 0.136 4.607 4.470 0.002 0.000 0.217 117 S C 1.213 175.719 174.600 -0.158 0.000 0.958 117 S CA -0.394 57.720 58.200 -0.143 0.000 0.920 117 S CB -0.084 63.014 63.200 -0.169 0.000 0.776 117 S HN 0.561 nan 8.310 nan 0.000 0.517 118 R N -0.247 120.163 120.500 -0.151 0.000 3.651 118 R HA -0.135 4.206 4.340 0.002 0.000 0.292 118 R C -0.525 175.670 176.300 -0.175 0.000 1.161 118 R CA 0.469 56.480 56.100 -0.149 0.000 0.787 118 R CB -2.330 27.893 30.300 -0.128 0.000 1.249 118 R HN 0.309 nan 8.270 nan 0.000 0.476 119 V N 0.105 119.894 119.914 -0.207 0.000 3.181 119 V HA 0.700 4.821 4.120 0.002 0.000 0.308 119 V C -0.883 175.077 176.094 -0.223 0.000 1.214 119 V CA -1.023 61.127 62.300 -0.251 0.000 1.053 119 V CB 2.589 34.194 31.823 -0.364 0.000 1.069 119 V HN 0.201 nan 8.190 nan 0.000 0.441 120 I N 2.750 123.190 120.570 -0.215 0.000 2.406 120 I HA 0.462 4.633 4.170 0.002 0.000 0.290 120 I C -0.262 175.834 176.117 -0.034 0.000 0.999 120 I CA -0.354 60.861 61.300 -0.141 0.000 1.124 120 I CB 2.071 39.956 38.000 -0.193 0.000 1.289 120 I HN 0.467 nan 8.210 nan 0.000 0.441 121 S N 6.779 122.500 115.700 0.036 0.000 2.410 121 S HA 0.463 4.934 4.470 0.002 0.000 0.304 121 S C -0.080 174.604 174.600 0.141 0.000 1.095 121 S CA -0.519 57.774 58.200 0.155 0.000 1.089 121 S CB 0.423 63.708 63.200 0.141 0.000 0.968 121 S HN 0.266 nan 8.310 nan 0.000 0.480 122 I N 3.580 124.270 120.570 0.199 0.000 2.301 122 I HA 0.239 4.410 4.170 0.002 0.000 0.292 122 I C 0.130 176.305 176.117 0.097 0.000 1.046 122 I CA -0.512 60.937 61.300 0.249 0.000 1.282 122 I CB -0.097 38.186 38.000 0.472 0.000 1.409 122 I HN 0.549 nan 8.210 nan 0.000 0.484 123 C N 7.722 126.933 119.300 -0.149 0.000 2.391 123 C HA 0.800 5.262 4.460 0.002 0.000 0.339 123 C C -0.118 174.833 174.990 -0.066 0.000 1.205 123 C CA -0.566 58.233 59.018 -0.366 0.000 1.937 123 C CB 0.901 28.026 27.740 -1.026 0.000 2.341 123 C HN 0.757 nan 8.230 nan 0.000 0.516 124 Y N -0.489 119.874 120.300 0.105 0.000 2.638 124 Y HA 0.780 5.331 4.550 0.002 0.000 0.335 124 Y C -1.451 174.548 175.900 0.165 0.000 1.155 124 Y CA -1.799 56.448 58.100 0.246 0.000 1.046 124 Y CB 0.684 39.225 38.460 0.134 0.000 1.303 124 Y HN 0.524 nan 8.280 nan 0.000 0.460 125 F N 1.776 121.691 119.950 -0.060 0.000 2.450 125 F HA 0.549 5.077 4.527 0.002 0.000 0.332 125 F C -0.528 175.289 175.800 0.027 0.000 1.093 125 F CA -0.751 57.001 58.000 -0.413 0.000 1.003 125 F CB 1.683 40.052 39.000 -1.051 0.000 1.151 125 F HN 0.624 nan 8.300 nan 0.000 0.474 126 E N 5.103 125.336 120.200 0.055 0.000 2.101 126 E HA 0.112 4.463 4.350 0.002 0.000 0.260 126 E C -0.055 176.622 176.600 0.127 0.000 0.897 126 E CA -0.264 56.257 56.400 0.201 0.000 0.744 126 E CB 1.325 31.208 29.700 0.305 0.000 1.140 126 E HN 0.739 nan 8.360 nan 0.000 0.419 127 Q N 1.252 121.230 119.800 0.295 0.000 2.508 127 Q HA -0.161 4.180 4.340 0.002 0.000 0.214 127 Q C 0.952 176.966 176.000 0.024 0.000 0.979 127 Q CA 1.032 56.972 55.803 0.229 0.000 0.911 127 Q CB 0.091 28.890 28.738 0.102 0.000 0.969 127 Q HN 0.531 nan 8.270 nan 0.000 0.504 128 E N 0.887 121.048 120.200 -0.066 0.000 2.016 128 E HA -0.065 4.286 4.350 0.002 0.000 0.190 128 E C 1.064 177.476 176.600 -0.314 0.000 0.985 128 E CA 0.851 57.161 56.400 -0.149 0.000 0.802 128 E CB 0.094 29.724 29.700 -0.116 0.000 0.762 128 E HN 0.368 nan 8.360 nan 0.000 0.448 129 N N 1.184 119.502 118.700 -0.636 0.000 2.235 129 N HA -0.009 4.732 4.740 0.002 0.000 0.209 129 N C -0.779 174.010 175.510 -1.202 0.000 1.122 129 N CA 0.210 52.654 53.050 -1.009 0.000 0.845 129 N CB 0.606 38.184 38.487 -1.515 0.000 1.004 129 N HN 0.077 nan 8.380 nan 0.000 0.499 130 D N 1.073 121.061 120.400 -0.687 0.000 2.803 130 D HA -0.188 4.453 4.640 0.002 0.000 0.233 130 D C -0.788 175.244 176.300 -0.447 0.000 1.182 130 D CA 0.885 54.693 54.000 -0.320 0.000 0.726 130 D CB -0.970 39.773 40.800 -0.095 0.000 0.987 130 D HN 0.572 nan 8.370 nan 0.000 0.412 131 W N -0.670 119.936 121.300 -1.158 0.000 2.929 131 W HA 0.467 5.128 4.660 0.002 0.000 0.363 131 W C -1.254 174.461 176.519 -1.341 0.000 1.168 131 W CA -1.634 55.071 57.345 -1.068 0.000 1.163 131 W CB 0.233 29.470 29.460 -0.371 0.000 1.455 131 W HN 0.016 nan 8.180 nan 0.000 0.568 132 W N 3.038 124.123 121.300 -0.357 0.000 2.338 132 W HA 0.459 5.120 4.660 0.002 0.000 0.307 132 W C 0.576 176.711 176.519 -0.640 0.000 1.167 132 W CA -0.291 56.830 57.345 -0.373 0.000 1.208 132 W CB 1.187 30.585 29.460 -0.102 0.000 1.228 132 W HN 0.405 nan 8.180 nan 0.000 0.499 133 V N 1.113 120.689 119.914 -0.563 0.000 3.420 133 V HA 0.867 4.988 4.120 0.002 0.000 0.295 133 V C 0.126 175.873 176.094 -0.579 0.000 1.201 133 V CA -1.189 60.668 62.300 -0.739 0.000 0.995 133 V CB 1.316 32.587 31.823 -0.921 0.000 1.244 133 V HN 0.847 nan 8.190 nan 0.000 0.466 134 C N -1.126 117.856 119.300 -0.531 0.000 3.136 134 C HA 0.606 5.067 4.460 0.002 0.000 0.376 134 C C -1.239 173.570 174.990 -0.301 0.000 1.114 134 C CA -0.912 57.903 59.018 -0.339 0.000 1.110 134 C CB 0.390 27.998 27.740 -0.220 0.000 1.452 134 C HN 1.179 nan 8.230 nan 0.000 0.542 135 K N 1.101 121.404 120.400 -0.160 0.000 2.281 135 K HA 0.621 4.942 4.320 0.002 0.000 0.242 135 K C -0.798 175.856 176.600 0.090 0.000 0.971 135 K CA -0.486 55.691 56.287 -0.182 0.000 0.834 135 K CB 1.655 33.905 32.500 -0.417 0.000 1.181 135 K HN 0.856 nan 8.250 nan 0.000 0.435 136 H N 0.601 119.740 119.070 0.115 0.000 2.472 136 H HA 0.389 4.946 4.556 0.002 0.000 0.338 136 H C -0.493 174.910 175.328 0.125 0.000 1.133 136 H CA -0.849 55.251 56.048 0.087 0.000 1.216 136 H CB 1.668 31.426 29.762 -0.007 0.000 1.497 136 H HN 0.196 nan 8.280 nan 0.000 0.500 137 I N 3.160 123.754 120.570 0.040 0.000 2.328 137 I HA 0.064 4.235 4.170 0.002 0.000 0.287 137 I C 0.414 176.354 176.117 -0.296 0.000 1.012 137 I CA -0.194 60.934 61.300 -0.285 0.000 1.195 137 I CB 1.432 39.024 38.000 -0.680 0.000 1.350 137 I HN 0.597 nan 8.210 nan 0.000 0.464 138 K N 6.355 126.633 120.400 -0.203 0.000 2.312 138 K HA 0.272 4.593 4.320 0.002 0.000 0.230 138 K C 0.156 176.645 176.600 -0.185 0.000 1.048 138 K CA 0.519 56.701 56.287 -0.175 0.000 0.938 138 K CB 0.145 32.596 32.500 -0.082 0.000 1.139 138 K HN 0.224 nan 8.250 nan 0.000 0.461 139 K N 2.337 122.673 120.400 -0.107 0.000 2.561 139 K HA -0.014 4.307 4.320 0.002 0.000 0.280 139 K C -2.014 174.579 176.600 -0.011 0.000 0.975 139 K CA -0.340 55.915 56.287 -0.053 0.000 1.024 139 K CB 0.174 32.663 32.500 -0.018 0.000 0.883 139 K HN 0.353 nan 8.250 nan 0.000 0.496 140 P HA 0.198 nan 4.420 nan 0.000 0.270 140 P C -0.347 176.950 177.300 -0.004 0.000 1.754 140 P CA -0.145 62.966 63.100 0.018 0.000 1.202 140 P CB 0.064 31.775 31.700 0.019 0.000 1.592 141 I N 1.148 121.705 120.570 -0.022 0.000 2.587 141 I HA 0.064 4.235 4.170 0.002 0.000 0.284 141 I C 1.659 177.728 176.117 -0.080 0.000 1.134 141 I CA 0.186 61.455 61.300 -0.052 0.000 1.410 141 I CB 0.523 38.466 38.000 -0.095 0.000 1.392 141 I HN -0.109 nan 8.210 nan 0.000 0.545 142 R N 3.181 123.627 120.500 -0.090 0.000 2.397 142 R HA 0.226 4.567 4.340 0.002 0.000 0.241 142 R C 0.397 176.626 176.300 -0.119 0.000 0.914 142 R CA 0.055 56.098 56.100 -0.095 0.000 1.071 142 R CB 0.723 30.973 30.300 -0.084 0.000 1.116 142 R HN 0.678 nan 8.270 nan 0.000 0.524 143 S N -0.973 114.642 115.700 -0.142 0.000 2.790 143 S HA 0.243 4.714 4.470 0.002 0.000 0.292 143 S C -0.873 173.633 174.600 -0.158 0.000 1.197 143 S CA -0.546 57.558 58.200 -0.160 0.000 0.851 143 S CB 1.604 64.680 63.200 -0.208 0.000 1.217 143 S HN -0.026 nan 8.310 nan 0.000 0.526 144 T N 1.947 116.398 114.554 -0.171 0.000 2.867 144 T HA 0.266 4.618 4.350 0.002 0.000 0.297 144 T C -0.275 174.335 174.700 -0.151 0.000 0.989 144 T CA 0.104 62.107 62.100 -0.161 0.000 1.159 144 T CB 0.173 68.935 68.868 -0.176 0.000 0.928 144 T HN 0.416 nan 8.240 nan 0.000 0.538 145 V N 6.434 126.272 119.914 -0.127 0.000 2.455 145 V HA 0.133 4.255 4.120 0.002 0.000 0.273 145 V C 1.205 177.244 176.094 -0.092 0.000 1.045 145 V CA 0.090 62.327 62.300 -0.105 0.000 0.976 145 V CB 0.804 32.570 31.823 -0.095 0.000 0.993 145 V HN 0.825 nan 8.190 nan 0.000 0.475 146 L N 3.792 124.968 121.223 -0.078 0.000 2.357 146 L HA 0.207 4.549 4.340 0.002 0.000 0.211 146 L C 0.767 177.626 176.870 -0.018 0.000 1.075 146 L CA 0.481 55.291 54.840 -0.048 0.000 0.830 146 L CB 0.296 42.334 42.059 -0.034 0.000 0.996 146 L HN 0.794 nan 8.230 nan 0.000 0.467 147 S N -0.595 115.093 115.700 -0.020 0.000 2.537 147 S HA 0.726 5.197 4.470 0.002 0.000 0.270 147 S C -0.994 173.590 174.600 -0.026 0.000 1.142 147 S CA -0.822 57.375 58.200 -0.004 0.000 0.870 147 S CB 2.088 65.305 63.200 0.029 0.000 1.112 147 S HN -0.003 nan 8.310 nan 0.000 0.466 148 L N 1.241 122.456 121.223 -0.013 0.000 2.333 148 L HA 0.860 5.202 4.340 0.002 0.000 0.263 148 L C -1.342 175.537 176.870 0.015 0.000 1.014 148 L CA -0.582 54.231 54.840 -0.045 0.000 0.820 148 L CB 2.218 44.235 42.059 -0.070 0.000 1.352 148 L HN 0.878 nan 8.230 nan 0.000 0.421 149 D N -0.185 120.210 120.400 -0.009 0.000 2.878 149 D HA 0.344 4.985 4.640 0.002 0.000 0.211 149 D C -1.813 174.646 176.300 0.266 0.000 1.271 149 D CA -0.303 53.801 54.000 0.174 0.000 0.845 149 D CB 1.184 42.095 40.800 0.185 0.000 1.679 149 D HN 0.186 nan 8.370 nan 0.000 0.536 150 W N 2.734 124.241 121.300 0.344 0.000 2.303 150 W HA 0.336 4.997 4.660 0.002 0.000 0.334 150 W C 0.887 177.596 176.519 0.316 0.000 1.197 150 W CA -0.519 57.035 57.345 0.348 0.000 1.262 150 W CB 0.661 30.279 29.460 0.263 0.000 1.153 150 W HN 0.319 nan 8.180 nan 0.000 0.596 151 H N 4.624 123.821 119.070 0.213 0.000 2.551 151 H HA 0.087 4.645 4.556 0.002 0.000 0.358 151 H C -1.362 173.932 175.328 -0.057 0.000 1.151 151 H CA -1.727 54.043 56.048 -0.463 0.000 1.374 151 H CB 1.496 30.814 29.762 -0.740 0.000 1.473 151 H HN 0.135 nan 8.280 nan 0.000 0.574 152 P HA -0.199 nan 4.420 nan 0.000 0.217 152 P C 0.654 178.077 177.300 0.206 0.000 1.148 152 P CA 1.614 64.728 63.100 0.022 0.000 0.828 152 P CB 0.088 31.716 31.700 -0.121 0.000 0.783 153 N N -1.089 117.883 118.700 0.453 0.000 2.571 153 N HA -0.059 4.682 4.740 0.002 0.000 0.189 153 N C 0.403 175.994 175.510 0.135 0.000 1.154 153 N CA 0.524 53.689 53.050 0.193 0.000 0.907 153 N CB -1.019 37.492 38.487 0.040 0.000 0.977 153 N HN -0.122 nan 8.380 nan 0.000 0.449 154 S N -2.572 113.248 115.700 0.200 0.000 3.358 154 S HA -0.150 4.321 4.470 0.002 0.000 0.309 154 S C 0.627 175.396 174.600 0.282 0.000 1.247 154 S CA 0.886 59.179 58.200 0.156 0.000 0.961 154 S CB -1.709 61.489 63.200 -0.003 0.000 1.074 154 S HN 0.373 nan 8.310 nan 0.000 0.625 155 V N -0.586 119.510 119.914 0.304 0.000 2.948 155 V HA 0.296 4.417 4.120 0.002 0.000 0.234 155 V C 0.869 177.152 176.094 0.316 0.000 1.205 155 V CA 0.514 62.996 62.300 0.303 0.000 1.234 155 V CB 0.091 31.956 31.823 0.069 0.000 1.020 155 V HN 0.430 nan 8.190 nan 0.000 0.491 156 L N 1.648 122.962 121.223 0.152 0.000 2.426 156 L HA 0.286 4.627 4.340 0.002 0.000 0.271 156 L C -0.577 176.417 176.870 0.206 0.000 1.169 156 L CA 0.180 55.079 54.840 0.099 0.000 0.836 156 L CB 0.709 42.715 42.059 -0.088 0.000 1.112 156 L HN 0.180 nan 8.230 nan 0.000 0.465 157 L N 3.049 124.327 121.223 0.092 0.000 2.438 157 L HA 0.694 5.035 4.340 0.002 0.000 0.270 157 L C -0.418 176.429 176.870 -0.039 0.000 0.972 157 L CA -0.165 54.633 54.840 -0.069 0.000 0.831 157 L CB 1.635 43.451 42.059 -0.406 0.000 1.273 157 L HN 0.619 nan 8.230 nan 0.000 0.405 158 A N 3.967 126.735 122.820 -0.086 0.000 2.306 158 A HA 0.963 5.284 4.320 0.002 0.000 0.314 158 A C -0.621 176.835 177.584 -0.213 0.000 1.164 158 A CA 0.113 51.967 52.037 -0.305 0.000 0.822 158 A CB 1.026 19.643 19.000 -0.638 0.000 1.130 158 A HN 1.237 nan 8.150 nan 0.000 0.496 159 A N 1.155 123.845 122.820 -0.218 0.000 2.455 159 A HA 0.765 5.086 4.320 0.002 0.000 0.300 159 A C -0.094 177.383 177.584 -0.178 0.000 1.040 159 A CA 0.046 52.005 52.037 -0.130 0.000 0.697 159 A CB 1.463 20.471 19.000 0.012 0.000 1.265 159 A HN 1.858 nan 8.150 nan 0.000 0.407 160 G N 1.004 109.727 108.800 -0.127 0.000 2.478 160 G HA2 0.621 4.582 3.960 0.002 0.000 0.317 160 G HA3 0.621 4.582 3.960 0.002 0.000 0.317 160 G C -0.238 174.606 174.900 -0.094 0.000 1.259 160 G CA 0.196 45.219 45.100 -0.129 0.000 0.933 160 G HN 1.455 nan 8.290 nan 0.000 0.478 161 S N -0.110 115.523 115.700 -0.111 0.000 2.704 161 S HA 0.304 4.776 4.470 0.002 0.000 0.296 161 S C 0.461 174.983 174.600 -0.130 0.000 1.138 161 S CA -0.701 57.427 58.200 -0.120 0.000 0.875 161 S CB 1.402 64.523 63.200 -0.132 0.000 1.151 161 S HN 0.541 nan 8.310 nan 0.000 0.500 162 C N 1.554 120.746 119.300 -0.180 0.000 2.526 162 C HA 0.126 4.587 4.460 0.002 0.000 0.286 162 C C 1.034 175.757 174.990 -0.444 0.000 1.416 162 C CA 0.378 59.289 59.018 -0.178 0.000 1.671 162 C CB -2.462 25.059 27.740 -0.365 0.000 1.650 162 C HN 0.932 nan 8.230 nan 0.000 0.590 163 D N -1.154 118.935 120.400 -0.520 0.000 2.463 163 D HA 0.104 4.745 4.640 0.002 0.000 0.224 163 D C 0.470 176.325 176.300 -0.742 0.000 1.174 163 D CA -0.777 52.757 54.000 -0.777 0.000 0.829 163 D CB -0.990 39.605 40.800 -0.342 0.000 0.993 163 D HN 0.419 nan 8.370 nan 0.000 0.497 164 F N -0.762 119.212 119.950 0.040 0.000 3.091 164 F HA -0.270 4.258 4.527 0.002 0.000 0.288 164 F C 0.054 175.810 175.800 -0.075 0.000 0.907 164 F CA 0.281 58.272 58.000 -0.015 0.000 1.028 164 F CB -1.924 37.050 39.000 -0.045 0.000 1.022 164 F HN 0.010 nan 8.300 nan 0.000 0.665 165 K N 0.302 120.658 120.400 -0.075 0.000 2.464 165 K HA 0.636 4.957 4.320 0.002 0.000 0.253 165 K C -0.821 175.560 176.600 -0.365 0.000 0.933 165 K CA -0.588 55.573 56.287 -0.209 0.000 0.801 165 K CB 2.490 34.866 32.500 -0.206 0.000 1.271 165 K HN 0.172 nan 8.250 nan 0.000 0.430 166 C N 3.739 122.654 119.300 -0.642 0.000 2.281 166 C HA 0.590 5.051 4.460 0.002 0.000 0.325 166 C C -0.424 174.144 174.990 -0.704 0.000 1.282 166 C CA -0.424 58.106 59.018 -0.814 0.000 1.640 166 C CB -0.375 26.338 27.740 -1.712 0.000 2.288 166 C HN 0.739 nan 8.230 nan 0.000 0.507 167 R N 4.907 125.068 120.500 -0.564 0.000 2.807 167 R HA 0.695 5.036 4.340 0.002 0.000 0.276 167 R C -1.287 174.623 176.300 -0.650 0.000 0.979 167 R CA -0.748 54.944 56.100 -0.680 0.000 0.928 167 R CB 1.864 31.638 30.300 -0.876 0.000 1.191 167 R HN 0.646 nan 8.270 nan 0.000 0.471 168 I N 2.586 122.783 120.570 -0.622 0.000 2.389 168 I HA 0.350 4.521 4.170 0.002 0.000 0.288 168 I C -0.638 175.137 176.117 -0.570 0.000 0.999 168 I CA -0.377 60.632 61.300 -0.486 0.000 1.129 168 I CB 0.904 38.661 38.000 -0.405 0.000 1.288 168 I HN 0.381 nan 8.210 nan 0.000 0.444 169 F N 2.667 122.530 119.950 -0.145 0.000 2.590 169 F HA 0.527 5.055 4.527 0.002 0.000 0.379 169 F C 0.695 176.425 175.800 -0.117 0.000 1.154 169 F CA -0.733 57.177 58.000 -0.150 0.000 1.136 169 F CB 1.156 40.024 39.000 -0.220 0.000 1.601 169 F HN 0.265 nan 8.300 nan 0.000 0.504 170 S N -0.336 115.427 115.700 0.106 0.000 2.733 170 S HA 0.661 5.132 4.470 0.002 0.000 0.294 170 S C -0.566 174.019 174.600 -0.024 0.000 1.149 170 S CA -0.471 57.771 58.200 0.071 0.000 1.034 170 S CB 1.105 64.369 63.200 0.106 0.000 1.015 170 S HN 0.740 nan 8.310 nan 0.000 0.486 171 A N 4.897 127.803 122.820 0.143 0.000 2.833 171 A HA 0.276 4.597 4.320 0.002 0.000 0.293 171 A C 0.060 178.002 177.584 0.596 0.000 1.338 171 A CA -0.524 51.681 52.037 0.280 0.000 0.959 171 A CB -0.586 18.655 19.000 0.401 0.000 1.094 171 A HN 0.936 nan 8.150 nan 0.000 0.569 172 Y N 1.365 121.885 120.300 0.366 0.000 2.713 172 Y HA 0.160 4.712 4.550 0.002 0.000 0.341 172 Y C -0.439 175.648 175.900 0.312 0.000 1.167 172 Y CA -0.279 58.003 58.100 0.304 0.000 1.503 172 Y CB 0.227 38.815 38.460 0.212 0.000 1.199 172 Y HN 0.245 nan 8.280 nan 0.000 0.525 173 I N 8.865 129.654 120.570 0.366 0.000 2.557 173 I HA 0.026 4.197 4.170 0.002 0.000 0.277 173 I C 0.947 176.963 176.117 -0.168 0.000 1.106 173 I CA -0.488 60.754 61.300 -0.097 0.000 1.180 173 I CB 1.119 39.010 38.000 -0.180 0.000 1.392 173 I HN 0.727 nan 8.210 nan 0.000 0.506 174 K N 3.093 123.219 120.400 -0.456 0.000 2.366 174 K HA -0.192 4.129 4.320 0.002 0.000 0.202 174 K C 0.549 177.084 176.600 -0.110 0.000 1.045 174 K CA 1.655 57.828 56.287 -0.190 0.000 0.934 174 K CB 0.156 32.445 32.500 -0.351 0.000 0.746 174 K HN 0.261 nan 8.250 nan 0.000 0.470 175 E N 0.602 120.660 120.200 -0.238 0.000 2.516 175 E HA -0.058 4.293 4.350 0.002 0.000 0.199 175 E C 1.025 177.522 176.600 -0.171 0.000 1.069 175 E CA 0.926 57.198 56.400 -0.213 0.000 0.876 175 E CB 0.598 30.108 29.700 -0.317 0.000 0.843 175 E HN 0.497 nan 8.360 nan 0.000 0.530 176 V N -3.768 116.071 119.914 -0.125 0.000 3.509 176 V HA 0.301 4.422 4.120 0.002 0.000 0.286 176 V C -0.001 176.113 176.094 0.034 0.000 1.618 176 V CA -0.135 62.140 62.300 -0.043 0.000 1.088 176 V CB -0.448 31.336 31.823 -0.065 0.000 0.909 176 V HN 0.173 nan 8.190 nan 0.000 0.429 177 E N 0.615 120.864 120.200 0.083 0.000 2.315 177 E HA 0.613 4.964 4.350 0.002 0.000 0.256 177 E C -1.627 175.079 176.600 0.177 0.000 1.148 177 E CA -0.876 55.591 56.400 0.111 0.000 0.898 177 E CB 1.144 30.912 29.700 0.114 0.000 1.708 177 E HN 0.410 nan 8.360 nan 0.000 0.473 178 E N -0.073 120.189 120.200 0.104 0.000 2.446 178 E HA 0.418 4.769 4.350 0.002 0.000 0.276 178 E C -0.774 175.760 176.600 -0.110 0.000 0.969 178 E CA -1.323 55.144 56.400 0.111 0.000 0.800 178 E CB 1.155 30.903 29.700 0.080 0.000 1.341 178 E HN 0.298 nan 8.360 nan 0.000 0.460 179 R N 1.166 121.649 120.500 -0.028 0.000 4.509 179 R HA -0.068 4.273 4.340 0.002 0.000 0.132 179 R C -2.122 174.036 176.300 -0.236 0.000 0.287 179 R CA 0.144 56.160 56.100 -0.141 0.000 0.855 179 R CB -1.462 28.844 30.300 0.010 0.000 1.022 179 R HN 0.369 nan 8.270 nan 0.000 0.241 180 P HA -0.052 nan 4.420 nan 0.000 0.266 180 P C -0.534 176.688 177.300 -0.131 0.000 1.193 180 P CA 0.264 63.207 63.100 -0.262 0.000 0.770 180 P CB 0.613 32.136 31.700 -0.294 0.000 0.836 181 A N 4.969 127.737 122.820 -0.086 0.000 2.409 181 A HA 0.370 4.692 4.320 0.002 0.000 0.267 181 A C -1.978 175.583 177.584 -0.038 0.000 1.127 181 A CA -1.258 50.751 52.037 -0.046 0.000 0.795 181 A CB -1.077 17.908 19.000 -0.025 0.000 1.061 181 A HN 0.436 nan 8.150 nan 0.000 0.502 182 P HA 0.019 nan 4.420 nan 0.000 0.261 182 P C -0.035 177.262 177.300 -0.004 0.000 1.158 182 P CA 1.017 64.114 63.100 -0.006 0.000 0.758 182 P CB 0.367 32.068 31.700 0.002 0.000 0.763 183 T N 4.759 119.319 114.554 0.010 0.000 2.932 183 T HA 0.340 4.691 4.350 0.002 0.000 0.289 183 T C -1.674 173.031 174.700 0.009 0.000 1.039 183 T CA -1.450 60.664 62.100 0.025 0.000 1.024 183 T CB 1.403 70.305 68.868 0.057 0.000 1.090 183 T HN 0.132 nan 8.240 nan 0.000 0.496 184 P HA 0.020 nan 4.420 nan 0.000 0.225 184 P C 0.466 177.657 177.300 -0.181 0.000 1.148 184 P CA 0.753 63.744 63.100 -0.182 0.000 0.779 184 P CB 0.062 31.569 31.700 -0.321 0.000 0.780 185 W N 0.032 121.347 121.300 0.026 0.000 3.077 185 W HA 0.291 4.952 4.660 0.002 0.000 0.245 185 W C 0.914 177.455 176.519 0.036 0.000 1.316 185 W CA 0.637 58.007 57.345 0.041 0.000 1.537 185 W CB 0.101 29.594 29.460 0.055 0.000 1.131 185 W HN -0.061 nan 8.180 nan 0.000 0.695 186 G N -1.215 107.697 108.800 0.187 0.000 2.317 186 G HA2 -0.034 3.927 3.960 0.002 0.000 0.445 186 G HA3 -0.034 3.927 3.960 0.002 0.000 0.445 186 G C 0.067 175.018 174.900 0.085 0.000 1.486 186 G CA -0.362 44.815 45.100 0.128 0.000 0.991 186 G HN -0.163 nan 8.290 nan 0.000 0.660 187 S N -0.096 115.642 115.700 0.064 0.000 2.371 187 S HA 0.123 4.594 4.470 0.002 0.000 0.219 187 S C 1.045 175.677 174.600 0.054 0.000 1.040 187 S CA 0.651 58.879 58.200 0.047 0.000 0.958 187 S CB -0.049 63.175 63.200 0.039 0.000 0.860 187 S HN 0.542 nan 8.310 nan 0.000 0.487 188 K N 1.872 122.312 120.400 0.067 0.000 2.383 188 K HA 0.249 4.571 4.320 0.002 0.000 0.286 188 K C -0.444 176.212 176.600 0.094 0.000 1.051 188 K CA 0.592 56.926 56.287 0.079 0.000 0.974 188 K CB 0.383 32.929 32.500 0.077 0.000 0.968 188 K HN 0.331 nan 8.250 nan 0.000 0.475 189 M N 4.479 124.147 119.600 0.113 0.000 3.404 189 M HA 0.130 4.612 4.480 0.002 0.000 0.398 189 M C -2.212 174.230 176.300 0.236 0.000 1.599 189 M CA -1.326 54.055 55.300 0.135 0.000 0.696 189 M CB 1.424 34.071 32.600 0.079 0.000 1.427 189 M HN 0.206 nan 8.290 nan 0.000 0.502 190 P HA -0.007 nan 4.420 nan 0.000 0.271 190 P C -0.214 177.246 177.300 0.267 0.000 1.244 190 P CA -0.203 63.053 63.100 0.261 0.000 0.793 190 P CB 0.594 32.396 31.700 0.170 0.000 0.984 191 F N 0.642 120.656 119.950 0.106 0.000 2.629 191 F HA 0.236 4.764 4.527 0.002 0.000 0.377 191 F C 1.715 177.565 175.800 0.083 0.000 1.101 191 F CA 1.870 59.926 58.000 0.092 0.000 1.301 191 F CB -0.493 38.518 39.000 0.019 0.000 1.062 191 F HN 0.710 nan 8.300 nan 0.000 0.583 192 G N 3.430 111.781 108.800 -0.748 0.000 2.200 192 G HA2 -0.384 3.577 3.960 0.002 0.000 0.268 192 G HA3 -0.384 3.577 3.960 0.002 0.000 0.268 192 G C 0.250 175.109 174.900 -0.068 0.000 0.986 192 G CA 0.555 45.344 45.100 -0.520 0.000 0.677 192 G HN 0.862 nan 8.290 nan 0.000 0.532 193 E N -0.329 119.887 120.200 0.026 0.000 2.414 193 E HA 0.375 4.726 4.350 0.002 0.000 0.263 193 E C 0.469 177.158 176.600 0.148 0.000 1.000 193 E CA -0.634 55.822 56.400 0.093 0.000 0.914 193 E CB 0.400 30.156 29.700 0.094 0.000 0.948 193 E HN 0.373 nan 8.360 nan 0.000 0.444 194 L N 6.236 127.535 121.223 0.127 0.000 2.342 194 L HA 0.105 4.446 4.340 0.002 0.000 0.285 194 L C 0.505 177.357 176.870 -0.031 0.000 1.095 194 L CA 0.277 55.132 54.840 0.025 0.000 0.843 194 L CB 0.402 42.465 42.059 0.008 0.000 1.201 194 L HN 0.759 nan 8.230 nan 0.000 0.445 195 M N 4.747 124.306 119.600 -0.067 0.000 2.160 195 M HA 0.111 4.592 4.480 0.002 0.000 0.264 195 M C 0.293 176.661 176.300 0.113 0.000 1.073 195 M CA 1.109 56.433 55.300 0.039 0.000 1.142 195 M CB -0.571 32.054 32.600 0.041 0.000 1.358 195 M HN 0.554 nan 8.290 nan 0.000 0.422 196 F N -0.105 119.722 119.950 -0.205 0.000 2.631 196 F HA 0.550 5.079 4.527 0.002 0.000 0.308 196 F C -1.385 174.236 175.800 -0.298 0.000 1.097 196 F CA -1.104 56.797 58.000 -0.164 0.000 0.952 196 F CB 1.667 40.584 39.000 -0.137 0.000 1.307 196 F HN 0.057 nan 8.300 nan 0.000 0.450 197 E N 2.911 122.174 120.200 -1.563 0.000 2.311 197 E HA 0.404 4.755 4.350 0.002 0.000 0.281 197 E C -1.396 174.401 176.600 -1.339 0.000 0.905 197 E CA -0.726 54.893 56.400 -1.302 0.000 0.778 197 E CB 1.813 31.139 29.700 -0.623 0.000 1.240 197 E HN 0.813 nan 8.360 nan 0.000 0.410 198 S N 2.024 117.082 115.700 -1.069 0.000 2.587 198 S HA 0.082 4.553 4.470 0.002 0.000 0.260 198 S C 0.924 175.385 174.600 -0.232 0.000 1.353 198 S CA 0.254 58.186 58.200 -0.447 0.000 0.995 198 S CB 1.261 64.263 63.200 -0.330 0.000 0.912 198 S HN 0.601 nan 8.310 nan 0.000 0.568 199 S N -0.634 115.047 115.700 -0.032 0.000 2.524 199 S HA 0.206 4.677 4.470 0.002 0.000 0.222 199 S C 0.823 175.432 174.600 0.016 0.000 1.040 199 S CA 0.095 58.284 58.200 -0.019 0.000 0.915 199 S CB -0.422 62.786 63.200 0.013 0.000 0.831 199 S HN 0.825 nan 8.310 nan 0.000 0.492 200 S N 1.906 117.643 115.700 0.062 0.000 2.560 200 S HA 0.276 4.747 4.470 0.002 0.000 0.284 200 S C 0.326 174.948 174.600 0.037 0.000 1.327 200 S CA -0.118 58.111 58.200 0.048 0.000 1.055 200 S CB 0.782 64.034 63.200 0.085 0.000 0.868 200 S HN 0.393 nan 8.310 nan 0.000 0.506 201 S N 4.088 119.775 115.700 -0.022 0.000 2.460 201 S HA 0.492 4.964 4.470 0.002 0.000 0.211 201 S C -0.767 173.617 174.600 -0.359 0.000 1.312 201 S CA -0.595 57.579 58.200 -0.043 0.000 1.256 201 S CB -1.064 62.110 63.200 -0.043 0.000 1.086 201 S HN 0.701 nan 8.310 nan 0.000 0.507 202 C N 0.533 119.669 119.300 -0.274 0.000 2.985 202 C HA 0.825 5.286 4.460 0.002 0.000 0.314 202 C C 0.469 175.352 174.990 -0.178 0.000 1.215 202 C CA 0.058 58.806 59.018 -0.450 0.000 1.414 202 C CB 0.912 28.487 27.740 -0.274 0.000 1.842 202 C HN 1.026 nan 8.230 nan 0.000 0.477 203 G N 3.251 111.879 108.800 -0.286 0.000 3.177 203 G HA2 -0.164 3.797 3.960 0.002 0.000 0.682 203 G HA3 -0.164 3.797 3.960 0.002 0.000 0.682 203 G C -0.357 174.629 174.900 0.144 0.000 1.002 203 G CA -0.391 44.633 45.100 -0.126 0.000 0.910 203 G HN 0.729 nan 8.290 nan 0.000 0.538 204 W N 1.921 123.357 121.300 0.226 0.000 2.223 204 W HA 0.329 4.991 4.660 0.002 0.000 0.334 204 W C 0.710 177.164 176.519 -0.107 0.000 1.334 204 W CA -0.677 56.654 57.345 -0.023 0.000 1.246 204 W CB 0.397 29.717 29.460 -0.233 0.000 1.184 204 W HN 0.445 nan 8.180 nan 0.000 0.563 205 V N 5.569 125.558 119.914 0.126 0.000 2.326 205 V HA -0.085 4.036 4.120 0.002 0.000 0.249 205 V C 1.611 177.757 176.094 0.087 0.000 1.114 205 V CA -0.129 62.243 62.300 0.121 0.000 1.028 205 V CB -0.558 31.288 31.823 0.038 0.000 1.170 205 V HN 0.566 nan 8.190 nan 0.000 0.494 206 H N 3.330 122.531 119.070 0.218 0.000 2.352 206 H HA -0.003 4.554 4.556 0.002 0.000 0.299 206 H C 1.238 176.621 175.328 0.090 0.000 1.097 206 H CA 1.425 57.567 56.048 0.157 0.000 1.311 206 H CB 0.489 30.349 29.762 0.165 0.000 1.377 206 H HN 0.667 nan 8.280 nan 0.000 0.504 207 G N -0.341 108.588 108.800 0.215 0.000 2.759 207 G HA2 0.460 4.421 3.960 0.002 0.000 0.297 207 G HA3 0.460 4.421 3.960 0.002 0.000 0.297 207 G C -1.111 173.869 174.900 0.134 0.000 1.434 207 G CA -0.181 44.999 45.100 0.132 0.000 0.980 207 G HN 0.230 nan 8.290 nan 0.000 0.531 208 V N -1.755 118.212 119.914 0.087 0.000 2.823 208 V HA 0.907 5.029 4.120 0.002 0.000 0.312 208 V C -0.435 175.687 176.094 0.046 0.000 1.072 208 V CA -1.199 61.149 62.300 0.081 0.000 0.937 208 V CB 1.268 33.082 31.823 -0.016 0.000 1.013 208 V HN 1.206 nan 8.190 nan 0.000 0.430 209 C N 3.735 123.064 119.300 0.050 0.000 2.880 209 C HA 0.733 5.194 4.460 0.002 0.000 0.320 209 C C -0.772 174.374 174.990 0.261 0.000 1.176 209 C CA -0.546 58.556 59.018 0.139 0.000 1.390 209 C CB 1.018 28.849 27.740 0.152 0.000 1.846 209 C HN 0.954 nan 8.230 nan 0.000 0.478 210 F N 3.311 123.444 119.950 0.306 0.000 2.377 210 F HA 0.500 5.028 4.527 0.002 0.000 0.328 210 F C 1.285 177.180 175.800 0.157 0.000 1.094 210 F CA -0.068 58.076 58.000 0.239 0.000 1.093 210 F CB 1.774 40.837 39.000 0.105 0.000 1.214 210 F HN 0.787 nan 8.300 nan 0.000 0.518 211 S N 1.981 117.672 115.700 -0.014 0.000 2.641 211 S HA 0.403 4.875 4.470 0.002 0.000 0.261 211 S C 1.053 175.503 174.600 -0.250 0.000 1.257 211 S CA -0.331 57.429 58.200 -0.733 0.000 0.983 211 S CB 1.185 63.760 63.200 -1.042 0.000 0.990 211 S HN 0.816 nan 8.310 nan 0.000 0.572 212 A N 1.845 124.527 122.820 -0.229 0.000 1.873 212 A HA -0.211 4.110 4.320 0.002 0.000 0.218 212 A C 1.905 179.409 177.584 -0.133 0.000 1.193 212 A CA 2.244 54.220 52.037 -0.103 0.000 0.629 212 A CB -1.629 17.334 19.000 -0.062 0.000 0.826 212 A HN 1.028 nan 8.150 nan 0.000 0.447 213 N N -1.544 117.065 118.700 -0.153 0.000 2.412 213 N HA 0.286 5.027 4.740 0.002 0.000 0.184 213 N C 0.949 176.301 175.510 -0.264 0.000 1.101 213 N CA 1.099 54.063 53.050 -0.143 0.000 0.881 213 N CB -0.437 38.007 38.487 -0.071 0.000 0.969 213 N HN 0.911 nan 8.380 nan 0.000 0.459 214 G N -0.101 108.513 108.800 -0.311 0.000 2.221 214 G HA2 -0.314 3.648 3.960 0.002 0.000 0.265 214 G HA3 -0.314 3.648 3.960 0.002 0.000 0.265 214 G C 0.662 175.671 174.900 0.181 0.000 1.041 214 G CA 0.723 45.579 45.100 -0.407 0.000 0.807 214 G HN 0.789 nan 8.290 nan 0.000 0.502 215 S N -1.716 114.083 115.700 0.165 0.000 2.540 215 S HA 0.457 4.928 4.470 0.002 0.000 0.218 215 S C 0.825 175.521 174.600 0.160 0.000 0.977 215 S CA 0.060 58.333 58.200 0.122 0.000 0.918 215 S CB 0.694 63.861 63.200 -0.054 0.000 0.806 215 S HN 0.608 nan 8.310 nan 0.000 0.496 216 R N 0.120 120.801 120.500 0.303 0.000 2.686 216 R HA 0.746 5.087 4.340 0.002 0.000 0.283 216 R C -1.986 174.614 176.300 0.500 0.000 0.978 216 R CA -0.590 55.691 56.100 0.302 0.000 0.897 216 R CB 2.458 32.800 30.300 0.070 0.000 1.192 216 R HN 0.143 nan 8.270 nan 0.000 0.457 217 V N 1.647 121.834 119.914 0.453 0.000 2.638 217 V HA 0.847 4.968 4.120 0.002 0.000 0.306 217 V C -1.194 175.069 176.094 0.282 0.000 1.052 217 V CA -0.366 62.089 62.300 0.258 0.000 0.885 217 V CB 1.789 33.465 31.823 -0.246 0.000 0.999 217 V HN 0.945 nan 8.190 nan 0.000 0.424 218 A N 5.779 128.726 122.820 0.211 0.000 2.413 218 A HA 1.058 5.380 4.320 0.002 0.000 0.307 218 A C -1.462 176.201 177.584 0.132 0.000 1.087 218 A CA -0.544 51.472 52.037 -0.033 0.000 0.750 218 A CB 1.559 20.330 19.000 -0.381 0.000 1.296 218 A HN 1.655 nan 8.150 nan 0.000 0.423 219 W N 0.088 121.308 121.300 -0.134 0.000 3.213 219 W HA 0.609 5.270 4.660 0.002 0.000 0.318 219 W C -1.452 175.015 176.519 -0.085 0.000 1.248 219 W CA -1.060 56.228 57.345 -0.094 0.000 1.187 219 W CB 0.758 30.181 29.460 -0.062 0.000 1.403 219 W HN 0.850 nan 8.180 nan 0.000 0.556 220 V N 0.551 120.532 119.914 0.112 0.000 2.513 220 V HA 0.851 4.972 4.120 0.002 0.000 0.299 220 V C -0.279 175.940 176.094 0.209 0.000 1.035 220 V CA -0.522 61.802 62.300 0.040 0.000 0.889 220 V CB 0.931 32.767 31.823 0.022 0.000 0.988 220 V HN 0.690 nan 8.190 nan 0.000 0.440 221 S N 1.190 116.991 115.700 0.168 0.000 2.766 221 S HA 0.462 4.934 4.470 0.002 0.000 0.307 221 S C 0.513 175.254 174.600 0.235 0.000 1.121 221 S CA -0.326 58.013 58.200 0.231 0.000 0.980 221 S CB 1.411 64.735 63.200 0.208 0.000 1.159 221 S HN 1.003 nan 8.310 nan 0.000 0.546 222 H N 1.011 120.173 119.070 0.153 0.000 2.529 222 H HA 0.002 4.559 4.556 0.002 0.000 0.277 222 H C 0.766 176.089 175.328 -0.009 0.000 0.999 222 H CA 1.425 57.563 56.048 0.150 0.000 1.256 222 H CB 0.020 29.783 29.762 0.002 0.000 1.402 222 H HN 0.581 nan 8.280 nan 0.000 0.566 223 D N -0.928 119.469 120.400 -0.005 0.000 2.332 223 D HA -0.014 4.627 4.640 0.002 0.000 0.244 223 D C 0.004 176.258 176.300 -0.076 0.000 1.136 223 D CA 0.447 54.408 54.000 -0.065 0.000 0.884 223 D CB -0.461 40.290 40.800 -0.082 0.000 0.906 223 D HN 0.017 nan 8.370 nan 0.000 0.520 224 S N -0.784 114.866 115.700 -0.084 0.000 3.711 224 S HA -0.143 4.328 4.470 0.002 0.000 0.374 224 S C 0.061 174.603 174.600 -0.097 0.000 0.969 224 S CA 0.912 59.057 58.200 -0.091 0.000 1.198 224 S CB -1.931 61.212 63.200 -0.095 0.000 0.903 224 S HN 0.876 nan 8.310 nan 0.000 0.493 225 T N -2.643 111.846 114.554 -0.108 0.000 2.883 225 T HA 0.779 5.130 4.350 0.002 0.000 0.301 225 T C -0.572 173.970 174.700 -0.263 0.000 1.158 225 T CA -0.399 61.597 62.100 -0.174 0.000 1.007 225 T CB 2.204 70.985 68.868 -0.145 0.000 1.186 225 T HN 0.692 nan 8.240 nan 0.000 0.499 226 V N 0.825 120.483 119.914 -0.427 0.000 2.656 226 V HA 0.781 4.902 4.120 0.002 0.000 0.307 226 V C -1.063 174.641 176.094 -0.649 0.000 1.051 226 V CA -0.491 61.458 62.300 -0.585 0.000 0.893 226 V CB 0.899 32.193 31.823 -0.881 0.000 0.999 226 V HN 1.352 nan 8.190 nan 0.000 0.426 227 C N 5.846 124.612 119.300 -0.891 0.000 2.889 227 C HA 0.768 5.229 4.460 0.002 0.000 0.307 227 C C -0.558 173.824 174.990 -1.015 0.000 1.251 227 C CA -0.955 57.448 59.018 -1.026 0.000 1.593 227 C CB 1.337 28.166 27.740 -1.519 0.000 2.104 227 C HN 1.037 nan 8.230 nan 0.000 0.476 228 L N 1.970 122.779 121.223 -0.691 0.000 2.476 228 L HA 0.768 5.109 4.340 0.002 0.000 0.269 228 L C -0.527 176.185 176.870 -0.263 0.000 0.965 228 L CA -0.066 54.511 54.840 -0.438 0.000 0.845 228 L CB 1.252 43.035 42.059 -0.460 0.000 1.259 228 L HN 0.873 nan 8.230 nan 0.000 0.403 229 A N 3.294 126.112 122.820 -0.004 0.000 2.260 229 A HA 0.450 4.771 4.320 0.002 0.000 0.314 229 A C -0.907 176.702 177.584 0.042 0.000 1.257 229 A CA -0.511 51.570 52.037 0.073 0.000 0.871 229 A CB 0.736 19.773 19.000 0.061 0.000 1.166 229 A HN 0.706 nan 8.150 nan 0.000 0.522 230 D N 3.035 123.412 120.400 -0.038 0.000 2.313 230 D HA 0.451 5.092 4.640 0.002 0.000 0.239 230 D C 1.019 177.171 176.300 -0.247 0.000 1.142 230 D CA 0.339 54.291 54.000 -0.080 0.000 0.847 230 D CB 1.666 42.487 40.800 0.035 0.000 1.082 230 D HN 0.469 nan 8.370 nan 0.000 0.480 231 A N 3.763 126.249 122.820 -0.557 0.000 2.119 231 A HA -0.076 4.245 4.320 0.002 0.000 0.216 231 A C 1.277 178.584 177.584 -0.461 0.000 1.152 231 A CA 0.650 52.129 52.037 -0.930 0.000 0.708 231 A CB 0.180 18.029 19.000 -1.918 0.000 0.805 231 A HN 0.481 nan 8.150 nan 0.000 0.460 232 D N -0.299 119.943 120.400 -0.263 0.000 2.328 232 D HA 0.096 4.737 4.640 0.002 0.000 0.221 232 D C 0.289 176.540 176.300 -0.081 0.000 1.072 232 D CA 0.490 54.403 54.000 -0.145 0.000 0.850 232 D CB 0.222 40.972 40.800 -0.083 0.000 0.922 232 D HN 0.423 nan 8.370 nan 0.000 0.516 233 K N 0.905 121.257 120.400 -0.080 0.000 3.012 233 K HA 0.085 4.407 4.320 0.002 0.000 0.207 233 K C -0.195 176.395 176.600 -0.017 0.000 1.130 233 K CA -0.435 55.839 56.287 -0.021 0.000 1.021 233 K CB 1.061 33.580 32.500 0.031 0.000 0.736 233 K HN -0.281 nan 8.250 nan 0.000 0.448 234 K N 0.463 120.835 120.400 -0.045 0.000 3.129 234 K HA -0.213 4.108 4.320 0.002 0.000 0.273 234 K C 0.133 176.750 176.600 0.027 0.000 1.123 234 K CA 0.897 57.179 56.287 -0.008 0.000 0.800 234 K CB -2.213 30.300 32.500 0.021 0.000 1.238 234 K HN 0.689 nan 8.250 nan 0.000 0.492 235 M N -3.214 116.367 119.600 -0.031 0.000 2.751 235 M HA -0.289 4.192 4.480 0.002 0.000 0.199 235 M C 0.482 176.860 176.300 0.130 0.000 0.550 235 M CA 1.328 56.653 55.300 0.040 0.000 0.640 235 M CB -1.794 30.944 32.600 0.230 0.000 2.351 235 M HN 0.432 nan 8.290 nan 0.000 0.613 236 A N 0.442 123.315 122.820 0.087 0.000 2.507 236 A HA 0.495 4.816 4.320 0.002 0.000 0.235 236 A C 0.340 178.000 177.584 0.127 0.000 1.070 236 A CA -0.033 52.072 52.037 0.113 0.000 0.768 236 A CB 0.438 19.491 19.000 0.089 0.000 1.011 236 A HN 0.325 nan 8.150 nan 0.000 0.502 237 V N 1.198 121.200 119.914 0.146 0.000 2.487 237 V HA 0.620 4.742 4.120 0.002 0.000 0.298 237 V C 0.409 176.532 176.094 0.048 0.000 1.028 237 V CA -0.173 62.204 62.300 0.128 0.000 0.860 237 V CB 1.294 33.276 31.823 0.266 0.000 0.991 237 V HN 1.211 nan 8.190 nan 0.000 0.427 238 A N 3.478 126.279 122.820 -0.031 0.000 2.304 238 A HA 0.857 5.178 4.320 0.002 0.000 0.323 238 A C 0.036 177.540 177.584 -0.132 0.000 1.195 238 A CA -0.403 51.620 52.037 -0.024 0.000 0.826 238 A CB 0.927 19.971 19.000 0.074 0.000 1.184 238 A HN 0.758 nan 8.150 nan 0.000 0.496 239 T N 2.022 116.516 114.554 -0.101 0.000 2.863 239 T HA 0.579 4.930 4.350 0.002 0.000 0.285 239 T C -1.084 173.535 174.700 -0.135 0.000 1.009 239 T CA -0.306 61.696 62.100 -0.163 0.000 0.989 239 T CB 1.343 70.139 68.868 -0.120 0.000 1.004 239 T HN 0.572 nan 8.240 nan 0.000 0.455 240 L N 2.806 123.909 121.223 -0.200 0.000 2.372 240 L HA 0.761 5.102 4.340 0.002 0.000 0.273 240 L C -0.394 176.378 176.870 -0.164 0.000 0.989 240 L CA -0.602 54.147 54.840 -0.152 0.000 0.841 240 L CB 0.944 42.900 42.059 -0.172 0.000 1.225 240 L HN 0.823 nan 8.230 nan 0.000 0.414 241 A N 3.520 126.278 122.820 -0.103 0.000 2.347 241 A HA 0.564 4.885 4.320 0.002 0.000 0.287 241 A C 0.318 177.850 177.584 -0.088 0.000 1.199 241 A CA -0.015 51.964 52.037 -0.097 0.000 0.851 241 A CB 0.275 19.231 19.000 -0.074 0.000 1.118 241 A HN 0.768 nan 8.150 nan 0.000 0.525 242 S N 1.438 117.080 115.700 -0.096 0.000 2.585 242 S HA 0.130 4.601 4.470 0.002 0.000 0.273 242 S C 0.776 175.315 174.600 -0.102 0.000 1.339 242 S CA -0.123 58.019 58.200 -0.096 0.000 1.028 242 S CB 0.538 63.699 63.200 -0.065 0.000 0.906 242 S HN 0.710 nan 8.310 nan 0.000 0.528 243 E N 0.753 120.875 120.200 -0.131 0.000 2.474 243 E HA 0.123 4.474 4.350 0.002 0.000 0.195 243 E C 0.428 176.979 176.600 -0.081 0.000 1.039 243 E CA 0.095 56.436 56.400 -0.099 0.000 0.881 243 E CB 0.472 30.108 29.700 -0.105 0.000 0.970 243 E HN 0.821 nan 8.360 nan 0.000 0.486 244 T N -2.941 111.560 114.554 -0.088 0.000 2.676 244 T HA 0.454 4.805 4.350 0.002 0.000 0.269 244 T C 0.333 174.988 174.700 -0.074 0.000 0.952 244 T CA -0.898 61.164 62.100 -0.065 0.000 1.040 244 T CB 0.665 69.504 68.868 -0.047 0.000 1.352 244 T HN -0.128 nan 8.240 nan 0.000 0.554 245 L N 1.380 122.558 121.223 -0.075 0.000 2.476 245 L HA 0.320 4.661 4.340 0.002 0.000 0.264 245 L C -2.183 174.633 176.870 -0.092 0.000 1.224 245 L CA -1.911 52.881 54.840 -0.081 0.000 0.821 245 L CB -0.363 41.665 42.059 -0.052 0.000 1.101 245 L HN 0.455 nan 8.230 nan 0.000 0.488 246 P HA 0.047 nan 4.420 nan 0.000 0.265 246 P C -0.796 176.452 177.300 -0.088 0.000 1.193 246 P CA 0.201 63.216 63.100 -0.141 0.000 0.765 246 P CB 0.396 31.854 31.700 -0.402 0.000 0.823 247 L N 3.686 124.866 121.223 -0.071 0.000 2.312 247 L HA 0.245 4.586 4.340 0.002 0.000 0.281 247 L C 1.492 178.291 176.870 -0.119 0.000 1.070 247 L CA -0.247 54.539 54.840 -0.091 0.000 0.805 247 L CB 0.601 42.650 42.059 -0.016 0.000 1.174 247 L HN 0.377 nan 8.230 nan 0.000 0.434 248 L N 2.458 123.554 121.223 -0.212 0.000 2.470 248 L HA 0.388 4.729 4.340 0.002 0.000 0.219 248 L C 0.640 177.482 176.870 -0.047 0.000 1.071 248 L CA 0.135 54.843 54.840 -0.219 0.000 0.850 248 L CB 0.173 42.010 42.059 -0.370 0.000 1.040 248 L HN 0.675 nan 8.230 nan 0.000 0.475 249 A N -0.153 122.635 122.820 -0.054 0.000 2.498 249 A HA 0.739 5.060 4.320 0.002 0.000 0.298 249 A C -1.419 176.149 177.584 -0.027 0.000 1.075 249 A CA -0.420 51.607 52.037 -0.018 0.000 0.714 249 A CB 2.560 21.548 19.000 -0.021 0.000 1.299 249 A HN -0.171 nan 8.150 nan 0.000 0.407 250 V N 0.335 120.238 119.914 -0.019 0.000 3.048 250 V HA 0.871 4.992 4.120 0.002 0.000 0.303 250 V C -0.836 175.223 176.094 -0.059 0.000 1.214 250 V CA 0.512 62.777 62.300 -0.059 0.000 0.984 250 V CB 2.317 34.096 31.823 -0.074 0.000 1.054 250 V HN 1.586 nan 8.190 nan 0.000 0.430 251 T N 4.761 119.247 114.554 -0.112 0.000 2.889 251 T HA 0.619 4.971 4.350 0.002 0.000 0.315 251 T C -1.459 173.186 174.700 -0.092 0.000 1.291 251 T CA -0.260 61.814 62.100 -0.045 0.000 1.028 251 T CB 1.133 70.011 68.868 0.017 0.000 1.235 251 T HN 0.444 nan 8.240 nan 0.000 0.491 252 F N 3.428 123.402 119.950 0.039 0.000 2.384 252 F HA 0.431 4.959 4.527 0.002 0.000 0.338 252 F C 1.581 177.407 175.800 0.043 0.000 1.103 252 F CA -0.424 57.604 58.000 0.048 0.000 1.157 252 F CB 1.045 40.090 39.000 0.076 0.000 1.167 252 F HN 0.548 nan 8.300 nan 0.000 0.529 253 I N -0.990 119.724 120.570 0.240 0.000 4.154 253 I HA 0.332 4.504 4.170 0.002 0.000 0.334 253 I C 0.126 176.350 176.117 0.179 0.000 1.371 253 I CA 0.019 61.425 61.300 0.177 0.000 1.110 253 I CB -0.042 38.035 38.000 0.129 0.000 1.085 253 I HN 0.588 nan 8.210 nan 0.000 0.398 254 T N -3.526 111.161 114.554 0.222 0.000 2.663 254 T HA 0.291 4.642 4.350 0.002 0.000 0.302 254 T C 0.069 174.868 174.700 0.164 0.000 1.523 254 T CA -0.461 61.735 62.100 0.159 0.000 1.011 254 T CB 1.398 70.349 68.868 0.139 0.000 1.841 254 T HN -0.043 nan 8.240 nan 0.000 0.462 255 E N 0.192 120.448 120.200 0.094 0.000 2.479 255 E HA 0.280 4.631 4.350 0.002 0.000 0.193 255 E C 0.591 177.296 176.600 0.175 0.000 1.049 255 E CA 0.277 56.684 56.400 0.011 0.000 0.870 255 E CB 0.404 30.099 29.700 -0.008 0.000 0.944 255 E HN 0.583 nan 8.360 nan 0.000 0.492 256 S N -0.805 115.063 115.700 0.280 0.000 2.911 256 S HA 0.176 4.647 4.470 0.002 0.000 0.261 256 S C 0.125 174.915 174.600 0.316 0.000 1.021 256 S CA -0.371 58.042 58.200 0.356 0.000 1.222 256 S CB 1.038 64.382 63.200 0.239 0.000 1.171 256 S HN -0.138 nan 8.310 nan 0.000 0.669 257 S N 2.098 117.980 115.700 0.304 0.000 2.552 257 S HA 0.624 5.095 4.470 0.002 0.000 0.314 257 S C -0.724 173.955 174.600 0.133 0.000 1.099 257 S CA -0.525 57.788 58.200 0.188 0.000 1.070 257 S CB 1.122 64.400 63.200 0.131 0.000 0.998 257 S HN 0.288 nan 8.310 nan 0.000 0.474 258 L N 3.189 124.429 121.223 0.029 0.000 2.317 258 L HA 0.697 5.038 4.340 0.002 0.000 0.281 258 L C -0.762 176.069 176.870 -0.065 0.000 1.024 258 L CA -0.860 53.916 54.840 -0.107 0.000 0.810 258 L CB 1.697 43.671 42.059 -0.143 0.000 1.240 258 L HN 0.300 nan 8.230 nan 0.000 0.427 259 V N 2.307 122.122 119.914 -0.165 0.000 2.540 259 V HA 0.858 4.979 4.120 0.002 0.000 0.302 259 V C -0.206 175.749 176.094 -0.232 0.000 1.035 259 V CA -0.324 61.809 62.300 -0.278 0.000 0.873 259 V CB 1.727 33.207 31.823 -0.571 0.000 0.992 259 V HN 0.909 nan 8.190 nan 0.000 0.428 260 A N 3.850 126.570 122.820 -0.168 0.000 2.566 260 A HA 1.064 5.386 4.320 0.002 0.000 0.292 260 A C -0.803 176.715 177.584 -0.111 0.000 1.112 260 A CA -0.128 51.855 52.037 -0.089 0.000 0.707 260 A CB 2.135 21.184 19.000 0.082 0.000 1.302 260 A HN 1.673 nan 8.150 nan 0.000 0.409 261 A N -0.811 121.944 122.820 -0.108 0.000 2.606 261 A HA 0.974 5.295 4.320 0.002 0.000 0.293 261 A C 0.040 177.522 177.584 -0.171 0.000 1.082 261 A CA 0.199 52.151 52.037 -0.142 0.000 0.685 261 A CB 1.186 20.108 19.000 -0.129 0.000 1.284 261 A HN 2.512 nan 8.150 nan 0.000 0.408 262 G N -0.792 107.865 108.800 -0.238 0.000 3.078 262 G HA2 0.345 4.306 3.960 0.002 0.000 0.131 262 G HA3 0.345 4.306 3.960 0.002 0.000 0.131 262 G C 0.187 174.867 174.900 -0.367 0.000 1.219 262 G CA 0.084 44.993 45.100 -0.317 0.000 1.319 262 G HN 0.639 nan 8.290 nan 0.000 0.653 263 H N 0.922 119.874 119.070 -0.196 0.000 2.535 263 H HA 0.093 4.650 4.556 0.002 0.000 0.273 263 H C 1.292 176.506 175.328 -0.188 0.000 0.983 263 H CA 1.017 56.970 56.048 -0.158 0.000 1.238 263 H CB 0.487 30.173 29.762 -0.127 0.000 1.412 263 H HN 0.263 nan 8.280 nan 0.000 0.562 264 D N -0.210 120.050 120.400 -0.233 0.000 2.312 264 D HA -0.034 4.607 4.640 0.002 0.000 0.211 264 D C 1.016 177.060 176.300 -0.427 0.000 0.964 264 D CA 0.407 54.160 54.000 -0.411 0.000 0.877 264 D CB 0.206 40.503 40.800 -0.839 0.000 0.924 264 D HN 0.299 nan 8.370 nan 0.000 0.515 265 C N -0.823 118.291 119.300 -0.310 0.000 4.761 265 C HA -0.194 4.267 4.460 0.002 0.000 0.250 265 C C -0.127 174.920 174.990 0.095 0.000 1.232 265 C CA -0.059 58.924 59.018 -0.057 0.000 1.596 265 C CB -2.865 24.939 27.740 0.108 0.000 1.604 265 C HN 0.408 nan 8.230 nan 0.000 0.685 266 F N -1.856 118.138 119.950 0.072 0.000 2.631 266 F HA 0.851 5.379 4.527 0.002 0.000 0.308 266 F C -2.847 172.919 175.800 -0.057 0.000 1.097 266 F CA -3.029 55.005 58.000 0.058 0.000 0.952 266 F CB 0.396 39.443 39.000 0.077 0.000 1.307 266 F HN -0.163 nan 8.300 nan 0.000 0.450 267 P HA 0.398 nan 4.420 nan 0.000 0.275 267 P C -0.946 176.376 177.300 0.036 0.000 1.228 267 P CA -0.167 62.870 63.100 -0.104 0.000 0.786 267 P CB 2.002 33.456 31.700 -0.410 0.000 0.927 268 V N 0.046 119.917 119.914 -0.073 0.000 3.130 268 V HA 0.630 4.751 4.120 0.002 0.000 0.310 268 V C -0.888 174.989 176.094 -0.362 0.000 1.158 268 V CA -1.271 60.953 62.300 -0.127 0.000 1.029 268 V CB 1.922 33.743 31.823 -0.004 0.000 1.057 268 V HN 0.376 nan 8.190 nan 0.000 0.436 269 L N 2.167 123.085 121.223 -0.507 0.000 2.322 269 L HA 0.792 5.133 4.340 0.002 0.000 0.281 269 L C -1.203 175.298 176.870 -0.615 0.000 1.014 269 L CA -0.233 54.333 54.840 -0.457 0.000 0.815 269 L CB 1.115 42.997 42.059 -0.295 0.000 1.247 269 L HN 0.675 nan 8.230 nan 0.000 0.421 270 F N 2.141 122.055 119.950 -0.059 0.000 2.520 270 F HA 0.669 5.197 4.527 0.002 0.000 0.322 270 F C 0.164 175.960 175.800 -0.007 0.000 1.103 270 F CA -0.610 57.381 58.000 -0.015 0.000 0.926 270 F CB 2.460 41.447 39.000 -0.022 0.000 1.154 270 F HN 0.532 nan 8.300 nan 0.000 0.453 271 T N -0.366 114.324 114.554 0.228 0.000 2.861 271 T HA 0.432 4.784 4.350 0.002 0.000 0.287 271 T C -1.530 173.309 174.700 0.232 0.000 1.003 271 T CA -0.729 61.478 62.100 0.178 0.000 0.977 271 T CB 1.500 70.426 68.868 0.095 0.000 0.996 271 T HN 0.449 nan 8.240 nan 0.000 0.448 272 Y N 2.386 122.740 120.300 0.090 0.000 2.328 272 Y HA 0.456 5.007 4.550 0.002 0.000 0.337 272 Y C -0.394 175.542 175.900 0.060 0.000 1.008 272 Y CA -1.411 56.733 58.100 0.074 0.000 1.129 272 Y CB 1.329 39.851 38.460 0.102 0.000 1.185 272 Y HN 0.802 nan 8.280 nan 0.000 0.476 273 D N 4.272 124.427 120.400 -0.408 0.000 2.479 273 D HA 0.057 4.698 4.640 0.002 0.000 0.218 273 D C 0.871 176.703 176.300 -0.779 0.000 1.131 273 D CA 0.250 53.998 54.000 -0.421 0.000 0.916 273 D CB 1.417 42.102 40.800 -0.192 0.000 1.022 273 D HN 0.795 nan 8.370 nan 0.000 0.515 274 S N 2.999 118.218 115.700 -0.801 0.000 2.380 274 S HA -0.261 4.210 4.470 0.002 0.000 0.229 274 S C 1.843 176.266 174.600 -0.296 0.000 1.043 274 S CA 1.785 59.616 58.200 -0.615 0.000 1.038 274 S CB 0.061 63.125 63.200 -0.227 0.000 0.872 274 S HN 0.630 nan 8.310 nan 0.000 0.456 275 A N 1.633 124.328 122.820 -0.208 0.000 1.827 275 A HA 0.112 4.434 4.320 0.002 0.000 0.215 275 A C 2.421 179.948 177.584 -0.095 0.000 1.212 275 A CA 2.063 54.032 52.037 -0.113 0.000 0.624 275 A CB -1.611 17.338 19.000 -0.086 0.000 0.853 275 A HN 0.915 nan 8.150 nan 0.000 0.450 276 A N -1.349 121.412 122.820 -0.097 0.000 2.248 276 A HA 0.370 4.691 4.320 0.002 0.000 0.210 276 A C 1.737 179.300 177.584 -0.035 0.000 1.174 276 A CA 1.308 53.312 52.037 -0.054 0.000 0.750 276 A CB -1.485 17.490 19.000 -0.041 0.000 0.780 276 A HN 2.250 nan 8.150 nan 0.000 0.478 277 G N -0.524 108.229 108.800 -0.079 0.000 2.371 277 G HA2 -0.277 3.684 3.960 0.002 0.000 0.299 277 G HA3 -0.277 3.684 3.960 0.002 0.000 0.299 277 G C -0.067 174.916 174.900 0.138 0.000 1.014 277 G CA 0.923 46.065 45.100 0.070 0.000 1.097 277 G HN 0.777 nan 8.290 nan 0.000 0.512 278 K N -0.145 120.300 120.400 0.075 0.000 2.507 278 K HA 0.616 4.937 4.320 0.002 0.000 0.251 278 K C 0.240 176.936 176.600 0.161 0.000 0.943 278 K CA -1.017 55.333 56.287 0.105 0.000 0.794 278 K CB 1.126 33.649 32.500 0.038 0.000 1.188 278 K HN 0.160 nan 8.250 nan 0.000 0.428 279 L N 2.276 123.596 121.223 0.161 0.000 2.375 279 L HA 0.411 4.752 4.340 0.002 0.000 0.271 279 L C -0.274 176.679 176.870 0.138 0.000 1.107 279 L CA -0.167 54.764 54.840 0.152 0.000 0.806 279 L CB 1.753 43.817 42.059 0.008 0.000 1.146 279 L HN 0.663 nan 8.230 nan 0.000 0.447 280 S N 1.506 117.327 115.700 0.203 0.000 2.569 280 S HA 0.486 4.957 4.470 0.002 0.000 0.280 280 S C -1.148 173.685 174.600 0.389 0.000 1.111 280 S CA -0.505 57.835 58.200 0.233 0.000 0.887 280 S CB 1.939 65.224 63.200 0.142 0.000 1.095 280 S HN 0.350 nan 8.310 nan 0.000 0.476 281 F N 1.926 122.000 119.950 0.206 0.000 2.385 281 F HA 0.661 5.189 4.527 0.002 0.000 0.360 281 F C 0.737 176.539 175.800 0.003 0.000 1.122 281 F CA -0.446 57.635 58.000 0.134 0.000 1.090 281 F CB 0.712 39.801 39.000 0.149 0.000 1.150 281 F HN 0.645 nan 8.300 nan 0.000 0.472 282 G N 4.006 112.402 108.800 -0.673 0.000 3.979 282 G HA2 0.347 4.308 3.960 0.002 0.000 0.287 282 G HA3 0.347 4.308 3.960 0.002 0.000 0.287 282 G C 0.390 174.819 174.900 -0.785 0.000 1.011 282 G CA 0.112 44.862 45.100 -0.584 0.000 0.818 282 G HN 1.053 nan 8.290 nan 0.000 0.470 283 G N -0.494 107.449 108.800 -1.430 0.000 2.494 283 G HA2 0.493 4.455 3.960 0.002 0.000 0.270 283 G HA3 0.493 4.455 3.960 0.002 0.000 0.270 283 G C 0.107 174.696 174.900 -0.519 0.000 1.423 283 G CA -0.609 43.944 45.100 -0.912 0.000 1.055 283 G HN 0.371 nan 8.290 nan 0.000 0.536 284 R N -1.383 119.006 120.500 -0.185 0.000 1.924 284 R HA -0.110 4.231 4.340 0.002 0.000 0.385 284 R C 0.252 176.485 176.300 -0.113 0.000 1.107 284 R CA 0.159 56.210 56.100 -0.082 0.000 0.712 284 R CB -1.635 28.604 30.300 -0.103 0.000 2.408 284 R HN 0.551 nan 8.270 nan 0.000 0.483 285 L N 0.361 121.547 121.223 -0.061 0.000 2.638 285 L HA 0.197 4.538 4.340 0.002 0.000 0.232 285 L C 1.331 178.262 176.870 0.102 0.000 1.099 285 L CA -0.122 54.722 54.840 0.006 0.000 0.883 285 L CB 0.083 42.164 42.059 0.036 0.000 1.136 285 L HN 0.224 nan 8.230 nan 0.000 0.492 286 D N 2.261 122.699 120.400 0.064 0.000 2.870 286 D HA 0.067 4.708 4.640 0.002 0.000 0.241 286 D C 0.050 176.386 176.300 0.060 0.000 1.234 286 D CA 0.011 54.148 54.000 0.230 0.000 0.844 286 D CB 0.124 41.091 40.800 0.278 0.000 1.051 286 D HN 0.032 nan 8.370 nan 0.000 0.469 287 V N 0.757 120.686 119.914 0.025 0.000 2.508 287 V HA 0.409 4.530 4.120 0.002 0.000 0.281 287 V C -1.322 174.774 176.094 0.003 0.000 1.041 287 V CA -1.351 60.932 62.300 -0.029 0.000 1.016 287 V CB 0.295 32.095 31.823 -0.038 0.000 0.984 287 V HN 0.115 nan 8.190 nan 0.000 0.478 320 G N 0.119 108.926 108.800 0.012 0.000 4.921 320 G HA2 0.528 4.489 3.960 0.002 0.000 0.248 320 G HA3 0.528 4.489 3.960 0.002 0.000 0.248 320 G C -1.047 173.867 174.900 0.023 0.000 1.026 320 G CA -0.025 45.083 45.100 0.013 0.000 0.825 320 G HN 0.441 nan 8.290 nan 0.000 0.538 321 L N 1.417 122.655 121.223 0.025 0.000 2.329 321 L HA 0.427 4.768 4.340 0.002 0.000 0.279 321 L C 0.305 177.197 176.870 0.036 0.000 1.014 321 L CA -1.219 53.649 54.840 0.047 0.000 0.814 321 L CB 1.825 43.926 42.059 0.069 0.000 1.257 321 L HN 0.321 nan 8.230 nan 0.000 0.424 322 D N -1.041 119.389 120.400 0.049 0.000 2.352 322 D HA 0.046 4.688 4.640 0.002 0.000 0.236 322 D C 0.112 176.440 176.300 0.047 0.000 1.148 322 D CA -0.126 53.891 54.000 0.027 0.000 0.844 322 D CB 0.030 40.836 40.800 0.011 0.000 0.933 322 D HN 0.343 nan 8.370 nan 0.000 0.507 323 S N -1.298 114.458 115.700 0.094 0.000 2.566 323 S HA 0.407 4.878 4.470 0.002 0.000 0.298 323 S C 0.756 175.416 174.600 0.100 0.000 1.083 323 S CA -0.903 57.397 58.200 0.166 0.000 0.978 323 S CB 1.850 65.249 63.200 0.332 0.000 1.073 323 S HN -0.062 nan 8.310 nan 0.000 0.491 324 L N 1.473 122.781 121.223 0.141 0.000 1.944 324 L HA -0.034 4.307 4.340 0.002 0.000 0.218 324 L C 1.285 178.039 176.870 -0.193 0.000 1.075 324 L CA 1.886 56.685 54.840 -0.068 0.000 0.767 324 L CB -1.165 40.924 42.059 0.051 0.000 0.890 324 L HN 0.730 nan 8.230 nan 0.000 0.434 325 H N 0.831 120.016 119.070 0.192 0.000 2.815 325 H HA 0.076 4.633 4.556 0.002 0.000 0.350 325 H C 0.543 175.931 175.328 0.101 0.000 1.080 325 H CA 0.123 56.300 56.048 0.216 0.000 1.433 325 H CB 0.822 30.760 29.762 0.293 0.000 1.432 325 H HN 0.089 nan 8.280 nan 0.000 0.592 326 K N 2.026 122.545 120.400 0.197 0.000 2.399 326 K HA 0.153 4.474 4.320 0.002 0.000 0.204 326 K C 0.170 176.846 176.600 0.127 0.000 1.023 326 K CA -0.152 56.203 56.287 0.114 0.000 1.127 326 K CB 0.327 32.858 32.500 0.051 0.000 0.856 326 K HN 0.474 nan 8.250 nan 0.000 0.514 327 N N -0.338 118.459 118.700 0.161 0.000 2.927 327 N HA 0.143 4.884 4.740 0.002 0.000 0.248 327 N C -1.269 174.288 175.510 0.079 0.000 1.443 327 N CA -0.353 52.764 53.050 0.113 0.000 0.870 327 N CB 1.590 40.137 38.487 0.101 0.000 1.444 327 N HN -0.205 nan 8.380 nan 0.000 0.519 328 S N 0.021 115.744 115.700 0.038 0.000 2.573 328 S HA 0.046 4.517 4.470 0.002 0.000 0.297 328 S C 0.201 174.707 174.600 -0.157 0.000 1.280 328 S CA -0.339 57.812 58.200 -0.083 0.000 1.061 328 S CB 0.115 63.214 63.200 -0.168 0.000 0.812 328 S HN 0.288 nan 8.310 nan 0.000 0.500 329 V N 3.729 123.509 119.914 -0.224 0.000 2.385 329 V HA 0.177 4.298 4.120 0.002 0.000 0.269 329 V C 1.197 177.160 176.094 -0.218 0.000 1.043 329 V CA 0.044 62.183 62.300 -0.269 0.000 0.906 329 V CB 0.816 32.494 31.823 -0.241 0.000 0.995 329 V HN 1.109 nan 8.190 nan 0.000 0.467 330 S N 2.880 118.485 115.700 -0.158 0.000 2.502 330 S HA 0.187 4.658 4.470 0.002 0.000 0.215 330 S C 0.408 174.976 174.600 -0.054 0.000 1.009 330 S CA -0.140 57.984 58.200 -0.126 0.000 0.908 330 S CB 0.276 63.416 63.200 -0.100 0.000 0.801 330 S HN 0.721 nan 8.310 nan 0.000 0.505 331 Q N -0.029 119.775 119.800 0.007 0.000 2.421 331 Q HA 0.719 5.060 4.340 0.002 0.000 0.280 331 Q C -2.090 174.016 176.000 0.178 0.000 1.085 331 Q CA -0.937 54.904 55.803 0.064 0.000 0.807 331 Q CB 2.202 30.959 28.738 0.032 0.000 1.405 331 Q HN 0.460 nan 8.270 nan 0.000 0.419 332 I N 2.527 123.202 120.570 0.174 0.000 2.611 332 I HA 0.386 4.557 4.170 0.002 0.000 0.287 332 I C -1.552 174.715 176.117 0.251 0.000 1.184 332 I CA -0.168 61.277 61.300 0.242 0.000 1.054 332 I CB 1.668 39.708 38.000 0.066 0.000 1.257 332 I HN 0.787 nan 8.210 nan 0.000 0.435 333 S N 5.821 121.772 115.700 0.418 0.000 2.607 333 S HA 0.680 5.151 4.470 0.002 0.000 0.303 333 S C -0.679 174.123 174.600 0.337 0.000 1.086 333 S CA -0.762 57.662 58.200 0.373 0.000 0.995 333 S CB 2.130 65.640 63.200 0.518 0.000 1.084 333 S HN 0.355 nan 8.310 nan 0.000 0.507 334 V N 2.904 122.970 119.914 0.253 0.000 2.488 334 V HA 0.193 4.314 4.120 0.002 0.000 0.277 334 V C 0.848 177.014 176.094 0.120 0.000 1.046 334 V CA -0.180 62.247 62.300 0.212 0.000 0.986 334 V CB 0.625 32.554 31.823 0.177 0.000 0.989 334 V HN 0.925 nan 8.190 nan 0.000 0.475 335 L N 3.821 125.078 121.223 0.056 0.000 2.298 335 L HA 0.191 4.532 4.340 0.002 0.000 0.209 335 L C 0.571 177.376 176.870 -0.108 0.000 1.084 335 L CA 0.640 55.390 54.840 -0.149 0.000 0.816 335 L CB 0.621 42.520 42.059 -0.266 0.000 0.967 335 L HN 0.858 nan 8.230 nan 0.000 0.460 336 S N -2.109 113.580 115.700 -0.019 0.000 2.582 336 S HA 0.556 5.027 4.470 0.002 0.000 0.287 336 S C -0.031 174.588 174.600 0.032 0.000 1.146 336 S CA -0.145 58.049 58.200 -0.010 0.000 0.941 336 S CB 1.412 64.589 63.200 -0.039 0.000 1.115 336 S HN 0.288 nan 8.310 nan 0.000 0.458 337 G N 1.038 109.860 108.800 0.037 0.000 2.192 337 G HA2 0.382 4.343 3.960 0.002 0.000 0.193 337 G HA3 0.382 4.343 3.960 0.002 0.000 0.193 337 G C 1.419 176.359 174.900 0.066 0.000 0.999 337 G CA 0.493 45.623 45.100 0.051 0.000 0.659 337 G HN 2.577 nan 8.290 nan 0.000 0.503 338 G N -0.045 108.799 108.800 0.072 0.000 2.740 338 G HA2 -0.199 3.762 3.960 0.002 0.000 0.250 338 G HA3 -0.199 3.762 3.960 0.002 0.000 0.250 338 G C 0.544 175.510 174.900 0.110 0.000 1.358 338 G CA 0.646 45.798 45.100 0.086 0.000 0.897 338 G HN 0.951 nan 8.290 nan 0.000 0.567 339 K N 0.390 120.859 120.400 0.115 0.000 2.444 339 K HA 0.369 4.690 4.320 0.002 0.000 0.193 339 K C 2.575 179.241 176.600 0.110 0.000 1.024 339 K CA 0.835 57.210 56.287 0.147 0.000 1.077 339 K CB 0.166 32.772 32.500 0.177 0.000 0.833 339 K HN 0.601 nan 8.250 nan 0.000 0.517 340 A N 1.522 124.385 122.820 0.072 0.000 1.874 340 A HA -0.047 4.274 4.320 0.002 0.000 0.214 340 A C 1.322 178.945 177.584 0.066 0.000 1.189 340 A CA 1.260 53.326 52.037 0.049 0.000 0.615 340 A CB 0.137 19.156 19.000 0.032 0.000 0.830 340 A HN 0.076 nan 8.150 nan 0.000 0.443 341 K N -0.556 119.888 120.400 0.074 0.000 3.306 341 K HA 0.218 4.539 4.320 0.002 0.000 0.169 341 K C -0.924 175.729 176.600 0.088 0.000 1.110 341 K CA -0.336 55.997 56.287 0.076 0.000 0.783 341 K CB -0.168 32.365 32.500 0.055 0.000 0.958 341 K HN 0.311 nan 8.250 nan 0.000 0.581 342 C N 1.776 121.147 119.300 0.118 0.000 2.538 342 C HA 0.208 4.669 4.460 0.002 0.000 0.408 342 C C 1.730 176.802 174.990 0.138 0.000 1.421 342 C CA 0.959 60.063 59.018 0.143 0.000 1.642 342 C CB -0.539 27.322 27.740 0.202 0.000 2.553 342 C HN 0.884 nan 8.230 nan 0.000 0.604 343 S N 3.791 119.556 115.700 0.108 0.000 2.545 343 S HA 0.220 4.691 4.470 0.002 0.000 0.232 343 S C 0.253 174.889 174.600 0.060 0.000 1.070 343 S CA -0.021 58.224 58.200 0.074 0.000 0.923 343 S CB 0.014 63.236 63.200 0.037 0.000 0.806 343 S HN 0.912 nan 8.310 nan 0.000 0.506 344 Q N 0.389 120.227 119.800 0.063 0.000 2.359 344 Q HA 0.609 4.951 4.340 0.002 0.000 0.274 344 Q C -1.820 174.257 176.000 0.128 0.000 1.074 344 Q CA -0.823 54.982 55.803 0.003 0.000 0.810 344 Q CB 2.539 31.245 28.738 -0.054 0.000 1.342 344 Q HN 0.553 nan 8.270 nan 0.000 0.427 345 F N -1.420 118.625 119.950 0.158 0.000 2.588 345 F HA 0.731 5.259 4.527 0.002 0.000 0.310 345 F C -1.066 174.926 175.800 0.319 0.000 1.082 345 F CA -1.397 56.713 58.000 0.184 0.000 0.929 345 F CB 0.791 39.885 39.000 0.157 0.000 1.254 345 F HN 0.588 nan 8.300 nan 0.000 0.455 346 C N 2.602 122.255 119.300 0.588 0.000 2.391 346 C HA 0.931 5.393 4.460 0.002 0.000 0.339 346 C C -0.269 175.098 174.990 0.629 0.000 1.205 346 C CA 0.373 59.734 59.018 0.572 0.000 1.937 346 C CB 0.844 28.880 27.740 0.494 0.000 2.341 346 C HN 1.159 nan 8.230 nan 0.000 0.516 347 T N 1.933 116.858 114.554 0.618 0.000 2.928 347 T HA 0.671 5.022 4.350 0.002 0.000 0.296 347 T C -0.475 174.463 174.700 0.397 0.000 1.000 347 T CA -0.350 62.061 62.100 0.518 0.000 0.989 347 T CB 1.234 70.448 68.868 0.577 0.000 1.005 347 T HN 0.922 nan 8.240 nan 0.000 0.442 348 T N 0.344 115.058 114.554 0.265 0.000 2.940 348 T HA 0.930 5.281 4.350 0.002 0.000 0.288 348 T C 0.303 175.004 174.700 0.001 0.000 1.033 348 T CA -0.675 61.537 62.100 0.187 0.000 1.033 348 T CB 1.811 70.824 68.868 0.242 0.000 1.079 348 T HN 1.210 nan 8.240 nan 0.000 0.496 349 G N -0.169 108.627 108.800 -0.007 0.000 2.687 349 G HA2 0.486 4.447 3.960 0.002 0.000 0.291 349 G HA3 0.486 4.447 3.960 0.002 0.000 0.291 349 G C 0.253 175.163 174.900 0.017 0.000 1.420 349 G CA -1.036 44.016 45.100 -0.081 0.000 0.796 349 G HN 0.701 nan 8.290 nan 0.000 0.485 350 M N 0.801 120.403 119.600 0.004 0.000 2.549 350 M HA 0.015 4.496 4.480 0.002 0.000 0.260 350 M C 1.816 178.157 176.300 0.069 0.000 1.076 350 M CA 1.219 56.537 55.300 0.030 0.000 1.090 350 M CB -0.024 32.591 32.600 0.025 0.000 1.418 350 M HN 0.671 nan 8.290 nan 0.000 0.486 351 D N -0.877 119.597 120.400 0.124 0.000 2.347 351 D HA 0.006 4.647 4.640 0.002 0.000 0.213 351 D C 1.386 177.773 176.300 0.146 0.000 0.985 351 D CA 1.105 55.199 54.000 0.156 0.000 0.879 351 D CB -0.195 40.750 40.800 0.242 0.000 0.919 351 D HN 0.410 nan 8.370 nan 0.000 0.526 352 G N -0.314 108.561 108.800 0.126 0.000 2.157 352 G HA2 -0.135 3.826 3.960 0.002 0.000 0.239 352 G HA3 -0.135 3.826 3.960 0.002 0.000 0.239 352 G C 0.546 175.481 174.900 0.059 0.000 0.982 352 G CA 0.050 45.199 45.100 0.081 0.000 0.650 352 G HN 0.784 nan 8.290 nan 0.000 0.527 353 G N -0.764 108.110 108.800 0.123 0.000 2.451 353 G HA2 0.657 4.618 3.960 0.002 0.000 0.303 353 G HA3 0.657 4.618 3.960 0.002 0.000 0.303 353 G C -0.238 174.639 174.900 -0.038 0.000 1.166 353 G CA -0.309 44.671 45.100 -0.200 0.000 0.884 353 G HN 0.469 nan 8.290 nan 0.000 0.514 354 M N 1.558 120.948 119.600 -0.350 0.000 2.197 354 M HA 0.477 4.958 4.480 0.002 0.000 0.301 354 M C -0.964 175.250 176.300 -0.143 0.000 0.987 354 M CA -0.522 54.743 55.300 -0.059 0.000 0.921 354 M CB 1.456 34.050 32.600 -0.010 0.000 1.569 354 M HN 0.351 nan 8.290 nan 0.000 0.431 355 S N 5.560 121.341 115.700 0.135 0.000 2.501 355 S HA 0.743 5.214 4.470 0.002 0.000 0.301 355 S C -0.418 174.186 174.600 0.007 0.000 1.096 355 S CA -0.641 57.555 58.200 -0.006 0.000 1.063 355 S CB 1.678 64.949 63.200 0.118 0.000 1.042 355 S HN 0.695 nan 8.310 nan 0.000 0.494 356 I N 2.419 122.815 120.570 -0.290 0.000 2.389 356 I HA 0.385 4.556 4.170 0.002 0.000 0.288 356 I C -1.464 174.359 176.117 -0.491 0.000 0.999 356 I CA -0.542 60.651 61.300 -0.178 0.000 1.129 356 I CB 1.308 39.276 38.000 -0.053 0.000 1.288 356 I HN 0.598 nan 8.210 nan 0.000 0.444 357 W N 4.913 126.011 121.300 -0.336 0.000 2.475 357 W HA 0.357 5.018 4.660 0.002 0.000 0.317 357 W C -0.073 176.124 176.519 -0.538 0.000 1.046 357 W CA -0.624 56.400 57.345 -0.536 0.000 1.215 357 W CB 0.818 29.669 29.460 -1.015 0.000 1.335 357 W HN 0.302 nan 8.180 nan 0.000 0.471 358 D N 2.522 122.848 120.400 -0.123 0.000 2.359 358 D HA 0.137 4.778 4.640 0.002 0.000 0.230 358 D C 0.994 177.279 176.300 -0.025 0.000 1.118 358 D CA -0.063 53.889 54.000 -0.081 0.000 0.844 358 D CB 1.936 42.703 40.800 -0.055 0.000 1.059 358 D HN 0.224 nan 8.370 nan 0.000 0.493 359 V N 5.950 125.868 119.914 0.006 0.000 2.252 359 V HA -0.318 3.804 4.120 0.002 0.000 0.249 359 V C 2.625 178.758 176.094 0.066 0.000 1.056 359 V CA 2.415 64.768 62.300 0.090 0.000 1.022 359 V CB -0.744 31.166 31.823 0.146 0.000 0.641 359 V HN 0.652 nan 8.190 nan 0.000 0.445 360 R N 0.592 121.117 120.500 0.042 0.000 2.073 360 R HA -0.159 4.182 4.340 0.002 0.000 0.234 360 R C 2.449 178.763 176.300 0.023 0.000 1.134 360 R CA 1.969 58.087 56.100 0.031 0.000 0.952 360 R CB -1.044 29.268 30.300 0.020 0.000 0.850 360 R HN 0.380 nan 8.270 nan 0.000 0.433 361 S N 0.854 116.563 115.700 0.014 0.000 2.372 361 S HA -0.124 4.347 4.470 0.002 0.000 0.227 361 S C 1.983 176.598 174.600 0.025 0.000 1.044 361 S CA 1.548 59.754 58.200 0.009 0.000 1.050 361 S CB -0.274 62.922 63.200 -0.006 0.000 0.901 361 S HN 0.403 nan 8.310 nan 0.000 0.447 362 L N 0.817 122.068 121.223 0.046 0.000 2.046 362 L HA -0.102 4.239 4.340 0.002 0.000 0.208 362 L C 2.584 179.477 176.870 0.039 0.000 1.077 362 L CA 1.585 56.463 54.840 0.063 0.000 0.747 362 L CB -0.590 41.531 42.059 0.103 0.000 0.896 362 L HN 0.383 nan 8.230 nan 0.000 0.432 363 E N -0.490 119.731 120.200 0.035 0.000 2.209 363 E HA -0.179 4.172 4.350 0.002 0.000 0.196 363 E C 2.154 178.761 176.600 0.012 0.000 0.993 363 E CA 1.345 57.758 56.400 0.022 0.000 0.819 363 E CB 0.019 29.734 29.700 0.024 0.000 0.745 363 E HN 0.395 nan 8.360 nan 0.000 0.477 364 S N -0.007 115.700 115.700 0.012 0.000 2.470 364 S HA 0.084 4.555 4.470 0.002 0.000 0.222 364 S C 1.904 176.507 174.600 0.004 0.000 1.024 364 S CA 0.483 58.686 58.200 0.006 0.000 0.931 364 S CB 0.402 63.605 63.200 0.004 0.000 0.791 364 S HN 0.325 nan 8.310 nan 0.000 0.513 365 A N 0.443 123.268 122.820 0.008 0.000 2.067 365 A HA 0.341 4.662 4.320 0.002 0.000 0.217 365 A C 0.303 177.888 177.584 0.002 0.000 1.156 365 A CA 0.660 52.700 52.037 0.006 0.000 0.683 365 A CB -0.060 18.949 19.000 0.015 0.000 0.808 365 A HN 0.356 nan 8.150 nan 0.000 0.455 366 L N 0.185 121.408 121.223 0.001 0.000 2.372 366 L HA 0.302 4.643 4.340 0.002 0.000 0.274 366 L C 1.133 177.996 176.870 -0.012 0.000 0.988 366 L CA -0.447 54.387 54.840 -0.010 0.000 0.833 366 L CB 1.846 43.894 42.059 -0.018 0.000 1.236 366 L HN 0.219 nan 8.230 nan 0.000 0.410 367 K N 1.653 122.045 120.400 -0.013 0.000 2.296 367 K HA -0.080 4.241 4.320 0.002 0.000 0.200 367 K C 0.631 177.221 176.600 -0.017 0.000 1.048 367 K CA 1.605 57.885 56.287 -0.012 0.000 0.966 367 K CB -0.050 32.444 32.500 -0.010 0.000 0.754 367 K HN 0.750 nan 8.250 nan 0.000 0.466 368 D N 0.366 120.751 120.400 -0.025 0.000 2.336 368 D HA 0.001 4.642 4.640 0.002 0.000 0.229 368 D C 0.191 176.464 176.300 -0.045 0.000 1.061 368 D CA -0.310 53.670 54.000 -0.033 0.000 0.875 368 D CB -0.034 40.743 40.800 -0.039 0.000 0.904 368 D HN 0.006 nan 8.370 nan 0.000 0.525 369 L N 1.258 122.458 121.223 -0.038 0.000 2.380 369 L HA 0.243 4.584 4.340 0.002 0.000 0.273 369 L C 0.200 177.053 176.870 -0.029 0.000 1.138 369 L CA 0.135 54.949 54.840 -0.043 0.000 0.832 369 L CB 0.932 42.975 42.059 -0.026 0.000 1.124 369 L HN 0.138 nan 8.230 nan 0.000 0.454 370 K N 3.956 124.335 120.400 -0.035 0.000 2.842 370 K HA 0.386 4.707 4.320 0.002 0.000 0.176 370 K C -0.936 175.663 176.600 -0.001 0.000 1.080 370 K CA -0.675 55.602 56.287 -0.016 0.000 0.954 370 K CB 0.256 32.744 32.500 -0.020 0.000 1.203 370 K HN 0.184 nan 8.250 nan 0.000 0.611 371 I N 2.846 123.425 120.570 0.014 0.000 2.741 371 I HA -0.160 4.011 4.170 0.002 0.000 0.288 371 I C 0.564 176.706 176.117 0.042 0.000 1.192 371 I CA 0.762 62.082 61.300 0.034 0.000 1.426 371 I CB 0.020 38.051 38.000 0.053 0.000 1.367 371 I HN 0.533 nan 8.210 nan 0.000 0.563 372 V N 0.000 119.949 119.914 0.058 0.000 2.409 372 V HA 0.000 4.121 4.120 0.002 0.000 0.244 372 V CA 0.000 62.341 62.300 0.069 0.000 1.235 372 V CB 0.000 31.868 31.823 0.074 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556