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 3hsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSINAcLAAA DVEFHEEDSE GWDMDGTAFN LRVDYDPAAI AIPRSTEDIA DATA SEQUENCE AAVQcGLDAG VQISAKGGGH SYGSYGFGGE DGHLMLELDR MYRVSVDDNN DATA SEQUENCE VATIQGGARL GYTALELLDQ GNRALSHGTA PAVGVGGHVL GGGYGFATHT DATA SEQUENCE HGLTLDWLIG ATVVLADASI VHVSETENAD LFWALRGGGG GFAIVSEFEF DATA SEQUENCE NTFEAPEIIT TYQVTTTWNR KQHVAGLKAL QDWAQNTMPR ELSMRLEINA DATA SEQUENCE NALNWEGNFF GNAKDLKKIL QPIMKKAGGK STISKLVETD WYGQINTYLY DATA SEQUENCE GADLNITYNY DVHEYFYANS LTAPRLSDEA IQAFVDYKFD NSSVRPGRGW DATA SEQUENCE WIQWDFHGGK NSALAAVSND ETAYAHRDQL WLWQFYDSIY DYENNTSPYP DATA SEQUENCE ESGFEFMQGF VATIEDTLPE DRKGKYFNYA DTTLTKEEAQ KLYWRGNLEK DATA SEQUENCE LQAIKAKYDP EDVFGNVVSV EPIAY 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.470 175.510 -0.067 0.000 1.280 1 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 1 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 2 S N 3.188 118.862 115.700 -0.044 0.000 2.368 2 S HA -0.061 4.390 4.470 -0.030 0.000 0.225 2 S C 1.975 176.533 174.600 -0.070 0.000 1.030 2 S CA 0.800 58.973 58.200 -0.044 0.000 0.999 2 S CB -0.255 62.932 63.200 -0.022 0.000 0.844 2 S HN 0.603 nan 8.310 nan 0.000 0.459 3 I N 2.502 123.029 120.570 -0.071 0.000 2.252 3 I HA -0.153 3.999 4.170 -0.030 0.000 0.245 3 I C 2.294 178.286 176.117 -0.208 0.000 1.102 3 I CA 1.135 62.383 61.300 -0.088 0.000 1.385 3 I CB -0.624 37.354 38.000 -0.036 0.000 1.064 3 I HN 0.272 nan 8.210 nan 0.000 0.414 4 N N 1.358 119.854 118.700 -0.339 0.000 2.166 4 N HA -0.142 4.580 4.740 -0.030 0.000 0.186 4 N C 1.889 177.032 175.510 -0.611 0.000 1.019 4 N CA 1.594 54.141 53.050 -0.839 0.000 0.856 4 N CB -0.425 37.479 38.487 -0.971 0.000 0.993 4 N HN 0.359 nan 8.380 nan 0.000 0.426 5 A N 0.310 122.962 122.820 -0.280 0.000 1.902 5 A HA -0.164 4.138 4.320 -0.030 0.000 0.217 5 A C 2.674 180.203 177.584 -0.093 0.000 1.181 5 A CA 1.493 53.453 52.037 -0.129 0.000 0.623 5 A CB -1.228 17.732 19.000 -0.067 0.000 0.818 5 A HN 0.491 nan 8.150 nan 0.000 0.443 6 c N -0.482 118.060 118.600 -0.098 0.000 2.429 6 c HA -0.007 4.545 4.570 -0.030 0.000 0.277 6 c C 2.631 176.696 174.090 -0.041 0.000 1.262 6 c CA 1.117 57.414 56.329 -0.053 0.000 1.733 6 c CB -1.570 40.914 42.510 -0.044 0.000 2.010 6 c HN 0.580 nan 8.230 nan 0.000 0.483 7 L N 1.204 122.375 121.223 -0.086 0.000 2.046 7 L HA -0.069 4.253 4.340 -0.030 0.000 0.208 7 L C 3.055 179.969 176.870 0.074 0.000 1.077 7 L CA 1.652 56.483 54.840 -0.014 0.000 0.747 7 L CB -0.860 41.176 42.059 -0.040 0.000 0.896 7 L HN 0.430 nan 8.230 nan 0.000 0.432 8 A N 0.184 123.050 122.820 0.077 0.000 1.902 8 A HA -0.182 4.119 4.320 -0.030 0.000 0.217 8 A C 2.511 180.152 177.584 0.097 0.000 1.181 8 A CA 1.761 53.910 52.037 0.186 0.000 0.623 8 A CB -0.711 18.424 19.000 0.225 0.000 0.818 8 A HN 0.404 nan 8.150 nan 0.000 0.443 9 A N -0.626 122.224 122.820 0.050 0.000 2.019 9 A HA 0.255 4.557 4.320 -0.030 0.000 0.219 9 A C 2.151 179.756 177.584 0.035 0.000 1.164 9 A CA 1.725 53.783 52.037 0.036 0.000 0.644 9 A CB -0.588 18.423 19.000 0.018 0.000 0.805 9 A HN 1.094 nan 8.150 nan 0.000 0.449 10 A N -1.732 121.111 122.820 0.038 0.000 2.275 10 A HA 0.303 4.604 4.320 -0.030 0.000 0.212 10 A C 0.779 178.388 177.584 0.043 0.000 1.201 10 A CA 0.851 52.909 52.037 0.035 0.000 0.843 10 A CB -0.158 18.861 19.000 0.031 0.000 0.873 10 A HN 0.461 nan 8.150 nan 0.000 0.492 11 D N -0.807 119.628 120.400 0.058 0.000 2.907 11 D HA -0.130 4.492 4.640 -0.030 0.000 0.226 11 D C -0.728 175.607 176.300 0.060 0.000 1.141 11 D CA 0.836 54.870 54.000 0.057 0.000 0.779 11 D CB -1.414 39.407 40.800 0.035 0.000 1.095 11 D HN 0.186 nan 8.370 nan 0.000 0.430 12 V N 1.388 121.355 119.914 0.089 0.000 2.394 12 V HA 0.241 4.343 4.120 -0.030 0.000 0.282 12 V C 0.820 177.002 176.094 0.146 0.000 1.031 12 V CA -0.640 61.712 62.300 0.087 0.000 0.881 12 V CB 1.703 33.573 31.823 0.078 0.000 0.982 12 V HN 0.129 nan 8.190 nan 0.000 0.451 13 E N 3.976 124.211 120.200 0.059 0.000 2.398 13 E HA 0.352 4.684 4.350 -0.030 0.000 0.263 13 E C -1.117 175.521 176.600 0.064 0.000 1.046 13 E CA -0.110 56.285 56.400 -0.008 0.000 0.908 13 E CB 0.693 30.334 29.700 -0.098 0.000 0.963 13 E HN 0.565 nan 8.360 nan 0.000 0.431 14 F N 0.033 119.944 119.950 -0.064 0.000 2.662 14 F HA 0.423 4.932 4.527 -0.031 0.000 0.312 14 F C -1.344 174.466 175.800 0.016 0.000 1.113 14 F CA -1.074 56.891 58.000 -0.059 0.000 0.951 14 F CB 0.894 39.919 39.000 0.042 0.000 1.344 14 F HN 0.355 nan 8.300 nan 0.000 0.462 15 H N 0.612 119.890 119.070 0.347 0.000 2.473 15 H HA 0.329 4.867 4.556 -0.031 0.000 0.327 15 H C -0.640 175.016 175.328 0.547 0.000 1.105 15 H CA -0.919 55.328 56.048 0.331 0.000 1.280 15 H CB 1.316 31.315 29.762 0.395 0.000 1.450 15 H HN 0.448 nan 8.280 nan 0.000 0.492 16 E N 2.278 122.740 120.200 0.437 0.000 2.354 16 E HA -0.068 4.264 4.350 -0.030 0.000 0.269 16 E C 0.966 177.639 176.600 0.122 0.000 1.036 16 E CA -0.029 56.548 56.400 0.294 0.000 0.876 16 E CB 1.328 31.118 29.700 0.149 0.000 1.009 16 E HN 0.759 nan 8.360 nan 0.000 0.416 17 E N 1.809 121.832 120.200 -0.295 0.000 2.118 17 E HA -0.217 4.115 4.350 -0.030 0.000 0.195 17 E C 0.350 176.560 176.600 -0.651 0.000 0.992 17 E CA 1.466 57.200 56.400 -1.109 0.000 0.804 17 E CB 0.219 29.252 29.700 -1.111 0.000 0.741 17 E HN 0.398 nan 8.360 nan 0.000 0.458 18 D N 0.499 120.738 120.400 -0.268 0.000 3.060 18 D HA 0.010 4.632 4.640 -0.030 0.000 0.245 18 D C -0.641 175.642 176.300 -0.029 0.000 1.274 18 D CA -0.234 53.685 54.000 -0.134 0.000 0.864 18 D CB -0.053 40.694 40.800 -0.089 0.000 1.073 18 D HN 0.055 nan 8.370 nan 0.000 0.473 19 S N -1.649 114.069 115.700 0.031 0.000 2.638 19 S HA 0.372 4.824 4.470 -0.030 0.000 0.302 19 S C 0.831 175.483 174.600 0.086 0.000 1.096 19 S CA -0.840 57.402 58.200 0.071 0.000 0.953 19 S CB 2.202 65.461 63.200 0.098 0.000 1.107 19 S HN 0.020 nan 8.310 nan 0.000 0.503 20 E N 0.976 121.206 120.200 0.051 0.000 2.110 20 E HA -0.033 4.298 4.350 -0.030 0.000 0.193 20 E C 2.037 178.632 176.600 -0.008 0.000 0.988 20 E CA 1.108 57.533 56.400 0.041 0.000 0.804 20 E CB -0.610 29.114 29.700 0.039 0.000 0.745 20 E HN 0.869 nan 8.360 nan 0.000 0.458 21 G N 1.169 109.910 108.800 -0.100 0.000 2.418 21 G HA2 -0.261 3.681 3.960 -0.030 0.000 0.217 21 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.217 21 G C 1.197 175.696 174.900 -0.668 0.000 1.158 21 G CA 0.470 45.297 45.100 -0.455 0.000 0.771 21 G HN 0.322 nan 8.290 nan 0.000 0.545 22 W N 1.903 122.913 121.300 -0.484 0.000 2.379 22 W HA -0.059 4.582 4.660 -0.032 0.000 0.307 22 W C 1.558 178.050 176.519 -0.045 0.000 1.200 22 W CA 1.595 58.833 57.345 -0.178 0.000 1.297 22 W CB -0.236 29.226 29.460 0.004 0.000 1.140 22 W HN 0.228 nan 8.180 nan 0.000 0.507 23 D N 0.137 120.704 120.400 0.279 0.000 2.221 23 D HA -0.225 4.397 4.640 -0.030 0.000 0.204 23 D C 2.062 178.434 176.300 0.119 0.000 0.982 23 D CA 1.683 55.811 54.000 0.212 0.000 0.857 23 D CB -0.417 40.470 40.800 0.146 0.000 0.934 23 D HN 0.291 nan 8.370 nan 0.000 0.475 24 M N 0.387 120.027 119.600 0.067 0.000 2.240 24 M HA -0.095 4.367 4.480 -0.030 0.000 0.257 24 M C 0.851 177.224 176.300 0.121 0.000 1.107 24 M CA 1.313 56.675 55.300 0.102 0.000 1.169 24 M CB 0.337 32.988 32.600 0.084 0.000 1.307 24 M HN -0.293 nan 8.290 nan 0.000 0.447 25 D N -0.051 120.371 120.400 0.037 0.000 2.317 25 D HA 0.024 4.646 4.640 -0.030 0.000 0.211 25 D C 1.657 177.921 176.300 -0.060 0.000 0.966 25 D CA 1.120 55.147 54.000 0.044 0.000 0.876 25 D CB -0.232 40.632 40.800 0.106 0.000 0.927 25 D HN 0.595 nan 8.370 nan 0.000 0.519 26 G N -0.277 108.432 108.800 -0.151 0.000 3.042 26 G HA2 -0.004 3.938 3.960 -0.030 0.000 0.212 26 G HA3 -0.004 3.938 3.960 -0.030 0.000 0.212 26 G C 0.404 175.468 174.900 0.273 0.000 1.166 26 G CA 0.026 44.998 45.100 -0.212 0.000 0.767 26 G HN 0.074 nan 8.290 nan 0.000 0.546 27 T N 1.618 116.346 114.554 0.290 0.000 2.756 27 T HA 0.617 4.949 4.350 -0.030 0.000 0.290 27 T C 0.471 175.395 174.700 0.374 0.000 0.985 27 T CA -0.304 61.944 62.100 0.247 0.000 0.955 27 T CB 1.607 70.540 68.868 0.108 0.000 0.930 27 T HN 0.318 nan 8.240 nan 0.000 0.451 28 A N 2.715 125.588 122.820 0.088 0.000 2.466 28 A HA 0.369 4.670 4.320 -0.030 0.000 0.238 28 A C 1.126 178.830 177.584 0.200 0.000 1.074 28 A CA -0.357 51.688 52.037 0.013 0.000 0.774 28 A CB -0.211 18.460 19.000 -0.548 0.000 1.015 28 A HN 0.889 nan 8.150 nan 0.000 0.498 29 F N 1.856 121.837 119.950 0.051 0.000 2.095 29 F HA -0.133 4.376 4.527 -0.031 0.000 0.298 29 F C 1.038 176.865 175.800 0.045 0.000 1.104 29 F CA 1.868 59.848 58.000 -0.034 0.000 1.232 29 F CB -0.080 38.835 39.000 -0.142 0.000 0.987 29 F HN 0.571 nan 8.300 nan 0.000 0.475 30 N N 1.597 120.126 118.700 -0.286 0.000 2.439 30 N HA 0.088 4.810 4.740 -0.030 0.000 0.243 30 N C 0.699 175.868 175.510 -0.568 0.000 1.088 30 N CA 0.068 52.768 53.050 -0.583 0.000 0.940 30 N CB 0.380 38.413 38.487 -0.757 0.000 1.180 30 N HN 0.384 nan 8.380 nan 0.000 0.505 31 L N 2.510 123.413 121.223 -0.532 0.000 2.353 31 L HA -0.059 4.263 4.340 -0.030 0.000 0.220 31 L C 2.317 178.853 176.870 -0.557 0.000 1.133 31 L CA 0.636 55.213 54.840 -0.439 0.000 0.798 31 L CB -0.160 41.697 42.059 -0.335 0.000 0.922 31 L HN 0.534 nan 8.230 nan 0.000 0.445 32 R N 0.884 120.777 120.500 -1.011 0.000 2.148 32 R HA -0.073 4.249 4.340 -0.030 0.000 0.227 32 R C 0.623 176.526 176.300 -0.663 0.000 1.103 32 R CA 1.093 56.511 56.100 -1.136 0.000 0.983 32 R CB 0.259 29.625 30.300 -1.556 0.000 0.874 32 R HN 0.331 nan 8.270 nan 0.000 0.451 33 V N -0.341 119.156 119.914 -0.695 0.000 2.454 33 V HA 0.294 4.396 4.120 -0.030 0.000 0.255 33 V C -1.132 174.315 176.094 -1.079 0.000 1.009 33 V CA -1.122 60.715 62.300 -0.772 0.000 1.149 33 V CB 0.640 32.163 31.823 -0.500 0.000 1.418 33 V HN -0.050 nan 8.190 nan 0.000 0.567 34 D N 1.607 121.452 120.400 -0.925 0.000 2.225 34 D HA 0.509 5.130 4.640 -0.030 0.000 0.248 34 D C -0.853 174.898 176.300 -0.916 0.000 1.096 34 D CA 0.119 53.640 54.000 -0.799 0.000 0.863 34 D CB 1.049 41.598 40.800 -0.419 0.000 1.156 34 D HN 0.510 nan 8.370 nan 0.000 0.450 35 Y N 0.801 120.848 120.300 -0.421 0.000 2.598 35 Y HA 0.316 4.845 4.550 -0.035 0.000 0.340 35 Y C -0.152 175.815 175.900 0.112 0.000 1.038 35 Y CA -1.256 56.759 58.100 -0.142 0.000 1.100 35 Y CB 1.549 39.929 38.460 -0.133 0.000 1.281 35 Y HN 0.215 nan 8.280 nan 0.000 0.488 36 D N 3.344 123.984 120.400 0.400 0.000 2.454 36 D HA 0.285 4.907 4.640 -0.030 0.000 0.225 36 D C -2.695 173.876 176.300 0.453 0.000 1.081 36 D CA -2.354 51.911 54.000 0.442 0.000 0.864 36 D CB 0.890 41.906 40.800 0.361 0.000 1.040 36 D HN 0.056 nan 8.370 nan 0.000 0.517 37 P HA 0.105 nan 4.420 nan 0.000 0.272 37 P C 0.256 177.805 177.300 0.415 0.000 1.230 37 P CA -0.321 62.968 63.100 0.316 0.000 0.788 37 P CB 1.307 33.030 31.700 0.039 0.000 0.949 38 A N 1.680 124.692 122.820 0.319 0.000 2.015 38 A HA 0.317 4.619 4.320 -0.030 0.000 0.219 38 A C 1.044 178.846 177.584 0.363 0.000 1.163 38 A CA 1.732 53.944 52.037 0.293 0.000 0.646 38 A CB -0.677 18.438 19.000 0.191 0.000 0.806 38 A HN 0.849 nan 8.150 nan 0.000 0.448 39 A N -1.778 121.255 122.820 0.354 0.000 2.567 39 A HA 0.610 4.911 4.320 -0.030 0.000 0.291 39 A C -1.451 176.231 177.584 0.163 0.000 1.048 39 A CA -0.510 51.760 52.037 0.388 0.000 0.661 39 A CB 0.327 19.456 19.000 0.215 0.000 1.288 39 A HN 0.320 nan 8.150 nan 0.000 0.424 40 I N 1.084 121.762 120.570 0.181 0.000 2.468 40 I HA 0.563 4.715 4.170 -0.030 0.000 0.284 40 I C 0.391 176.552 176.117 0.074 0.000 1.038 40 I CA -0.482 60.821 61.300 0.005 0.000 1.083 40 I CB 1.721 39.639 38.000 -0.136 0.000 1.223 40 I HN 0.870 nan 8.210 nan 0.000 0.443 41 A N 7.216 130.054 122.820 0.029 0.000 2.295 41 A HA 0.850 5.152 4.320 -0.030 0.000 0.318 41 A C -0.299 177.257 177.584 -0.047 0.000 1.134 41 A CA -0.383 51.677 52.037 0.037 0.000 0.827 41 A CB 0.647 19.674 19.000 0.045 0.000 1.136 41 A HN 0.728 nan 8.150 nan 0.000 0.493 42 I N 3.088 123.620 120.570 -0.064 0.000 2.750 42 I HA 0.240 4.392 4.170 -0.030 0.000 0.279 42 I C -2.282 173.803 176.117 -0.054 0.000 1.206 42 I CA -1.671 59.570 61.300 -0.098 0.000 1.101 42 I CB 1.355 39.239 38.000 -0.192 0.000 1.431 42 I HN 0.445 nan 8.210 nan 0.000 0.551 43 P HA 0.146 nan 4.420 nan 0.000 0.269 43 P C -0.124 177.158 177.300 -0.031 0.000 1.215 43 P CA -0.151 62.938 63.100 -0.019 0.000 0.780 43 P CB 1.241 32.936 31.700 -0.010 0.000 0.898 44 R N 0.065 120.545 120.500 -0.032 0.000 2.531 44 R HA 0.232 4.554 4.340 -0.030 0.000 0.316 44 R C 0.413 176.688 176.300 -0.040 0.000 0.955 44 R CA 0.058 56.130 56.100 -0.047 0.000 1.120 44 R CB 0.378 30.646 30.300 -0.054 0.000 1.361 44 R HN 0.705 nan 8.270 nan 0.000 0.534 45 S N -2.063 113.622 115.700 -0.026 0.000 2.615 45 S HA 0.246 4.698 4.470 -0.030 0.000 0.269 45 S C 0.643 175.235 174.600 -0.013 0.000 1.161 45 S CA -0.622 57.566 58.200 -0.021 0.000 0.817 45 S CB 1.680 64.870 63.200 -0.016 0.000 1.131 45 S HN -0.101 nan 8.310 nan 0.000 0.467 46 T N 1.083 115.630 114.554 -0.012 0.000 2.720 46 T HA -0.110 4.222 4.350 -0.030 0.000 0.268 46 T C 1.548 176.249 174.700 0.001 0.000 1.037 46 T CA 1.943 64.038 62.100 -0.009 0.000 1.144 46 T CB -0.580 68.284 68.868 -0.008 0.000 0.864 46 T HN 0.789 nan 8.240 nan 0.000 0.444 47 E N 0.742 120.944 120.200 0.003 0.000 2.110 47 E HA -0.205 4.127 4.350 -0.030 0.000 0.193 47 E C 1.640 178.248 176.600 0.013 0.000 0.988 47 E CA 1.246 57.652 56.400 0.010 0.000 0.804 47 E CB -0.048 29.657 29.700 0.008 0.000 0.745 47 E HN 0.316 nan 8.360 nan 0.000 0.458 48 D N 0.338 120.743 120.400 0.008 0.000 2.117 48 D HA -0.139 4.483 4.640 -0.030 0.000 0.197 48 D C 1.944 178.254 176.300 0.016 0.000 0.987 48 D CA 0.947 54.954 54.000 0.011 0.000 0.829 48 D CB -0.119 40.683 40.800 0.003 0.000 0.961 48 D HN 0.307 nan 8.370 nan 0.000 0.460 49 I N 0.777 121.353 120.570 0.010 0.000 2.226 49 I HA -0.256 3.895 4.170 -0.030 0.000 0.245 49 I C 2.402 178.541 176.117 0.036 0.000 1.100 49 I CA 1.036 62.344 61.300 0.014 0.000 1.374 49 I CB -0.218 37.779 38.000 -0.005 0.000 1.057 49 I HN -0.060 nan 8.210 nan 0.000 0.413 50 A N 0.744 123.586 122.820 0.037 0.000 1.902 50 A HA -0.148 4.154 4.320 -0.030 0.000 0.217 50 A C 2.540 180.154 177.584 0.049 0.000 1.181 50 A CA 1.825 53.893 52.037 0.052 0.000 0.623 50 A CB -0.795 18.230 19.000 0.042 0.000 0.818 50 A HN 0.432 nan 8.150 nan 0.000 0.443 51 A N -0.170 122.672 122.820 0.037 0.000 1.902 51 A HA 0.181 4.483 4.320 -0.030 0.000 0.217 51 A C 2.491 180.098 177.584 0.037 0.000 1.181 51 A CA 2.008 54.065 52.037 0.033 0.000 0.623 51 A CB -0.960 18.057 19.000 0.028 0.000 0.818 51 A HN 1.028 nan 8.150 nan 0.000 0.443 52 A N -0.564 122.282 122.820 0.042 0.000 1.902 52 A HA 0.005 4.307 4.320 -0.030 0.000 0.217 52 A C 2.218 179.841 177.584 0.065 0.000 1.181 52 A CA 1.736 53.801 52.037 0.047 0.000 0.623 52 A CB -0.921 18.105 19.000 0.043 0.000 0.818 52 A HN 0.377 nan 8.150 nan 0.000 0.443 53 V N -0.092 119.876 119.914 0.090 0.000 2.343 53 V HA -0.285 3.817 4.120 -0.030 0.000 0.247 53 V C 2.753 178.895 176.094 0.080 0.000 1.051 53 V CA 2.371 64.753 62.300 0.135 0.000 1.036 53 V CB -0.724 31.221 31.823 0.202 0.000 0.654 53 V HN 0.699 nan 8.190 nan 0.000 0.451 54 Q N -0.414 119.419 119.800 0.055 0.000 2.124 54 Q HA -0.199 4.123 4.340 -0.030 0.000 0.202 54 Q C 2.151 178.163 176.000 0.020 0.000 0.977 54 Q CA 2.461 58.282 55.803 0.030 0.000 0.850 54 Q CB -0.876 27.877 28.738 0.024 0.000 0.901 54 Q HN 0.685 nan 8.270 nan 0.000 0.429 55 c N -0.902 117.711 118.600 0.023 0.000 2.446 55 c HA 0.005 4.557 4.570 -0.030 0.000 0.277 55 c C 2.550 176.648 174.090 0.013 0.000 1.275 55 c CA 0.835 57.170 56.329 0.010 0.000 1.727 55 c CB -1.445 41.068 42.510 0.004 0.000 2.010 55 c HN 0.761 nan 8.230 nan 0.000 0.486 56 G N 0.280 109.099 108.800 0.031 0.000 2.422 56 G HA2 -0.134 3.808 3.960 -0.030 0.000 0.218 56 G HA3 -0.134 3.808 3.960 -0.030 0.000 0.218 56 G C 1.570 176.475 174.900 0.009 0.000 1.146 56 G CA 0.522 45.642 45.100 0.033 0.000 0.769 56 G HN 0.521 nan 8.290 nan 0.000 0.547 57 L N 0.470 121.695 121.223 0.003 0.000 2.017 57 L HA -0.059 4.263 4.340 -0.030 0.000 0.208 57 L C 2.495 179.354 176.870 -0.018 0.000 1.073 57 L CA 1.218 56.045 54.840 -0.021 0.000 0.745 57 L CB -0.397 41.647 42.059 -0.025 0.000 0.894 57 L HN 0.084 nan 8.230 nan 0.000 0.432 58 D N 0.276 120.670 120.400 -0.010 0.000 2.178 58 D HA -0.148 4.474 4.640 -0.030 0.000 0.201 58 D C 2.135 178.428 176.300 -0.011 0.000 0.980 58 D CA 1.472 55.466 54.000 -0.010 0.000 0.842 58 D CB -0.001 40.794 40.800 -0.008 0.000 0.948 58 D HN 0.323 nan 8.370 nan 0.000 0.472 59 A N -0.239 122.577 122.820 -0.008 0.000 2.067 59 A HA 0.344 4.646 4.320 -0.030 0.000 0.217 59 A C 1.809 179.388 177.584 -0.009 0.000 1.156 59 A CA 1.246 53.280 52.037 -0.006 0.000 0.683 59 A CB -0.260 18.741 19.000 0.002 0.000 0.808 59 A HN 0.267 nan 8.150 nan 0.000 0.455 60 G N -0.894 107.895 108.800 -0.017 0.000 2.160 60 G HA2 -0.075 3.867 3.960 -0.030 0.000 0.244 60 G HA3 -0.075 3.867 3.960 -0.030 0.000 0.244 60 G C 0.249 175.127 174.900 -0.036 0.000 1.022 60 G CA 0.625 45.708 45.100 -0.028 0.000 0.741 60 G HN 1.747 nan 8.290 nan 0.000 0.508 61 V N -3.621 116.272 119.914 -0.034 0.000 2.994 61 V HA 0.831 4.933 4.120 -0.030 0.000 0.318 61 V C 0.392 176.430 176.094 -0.093 0.000 1.085 61 V CA -1.280 60.985 62.300 -0.058 0.000 0.998 61 V CB 1.683 33.497 31.823 -0.016 0.000 1.063 61 V HN 0.332 nan 8.190 nan 0.000 0.447 62 Q N 1.383 121.050 119.800 -0.221 0.000 2.354 62 Q HA 0.591 4.913 4.340 -0.030 0.000 0.244 62 Q C -0.934 175.039 176.000 -0.045 0.000 0.969 62 Q CA -0.197 55.468 55.803 -0.230 0.000 0.885 62 Q CB 1.648 30.049 28.738 -0.561 0.000 1.241 62 Q HN 0.721 nan 8.270 nan 0.000 0.461 63 I N 1.199 121.872 120.570 0.171 0.000 2.436 63 I HA 0.245 4.396 4.170 -0.030 0.000 0.289 63 I C -0.514 175.790 176.117 0.311 0.000 1.010 63 I CA -0.610 60.852 61.300 0.270 0.000 1.098 63 I CB 1.861 40.069 38.000 0.346 0.000 1.266 63 I HN 0.510 nan 8.210 nan 0.000 0.434 64 S N 4.519 120.355 115.700 0.228 0.000 2.552 64 S HA 0.808 5.260 4.470 -0.030 0.000 0.314 64 S C -0.327 174.298 174.600 0.043 0.000 1.099 64 S CA -0.777 57.520 58.200 0.161 0.000 1.070 64 S CB 1.828 65.150 63.200 0.202 0.000 0.998 64 S HN 0.713 nan 8.310 nan 0.000 0.474 65 A N 2.984 125.797 122.820 -0.012 0.000 2.363 65 A HA 0.581 4.883 4.320 -0.030 0.000 0.270 65 A C 0.177 177.779 177.584 0.028 0.000 1.121 65 A CA -0.574 51.447 52.037 -0.027 0.000 0.800 65 A CB 0.387 19.344 19.000 -0.072 0.000 1.052 65 A HN 0.872 nan 8.150 nan 0.000 0.493 66 K N 2.582 122.989 120.400 0.012 0.000 2.450 66 K HA 0.492 4.793 4.320 -0.030 0.000 0.257 66 K C 0.728 177.363 176.600 0.059 0.000 0.953 66 K CA -0.070 56.235 56.287 0.030 0.000 0.844 66 K CB 1.266 33.730 32.500 -0.059 0.000 1.103 66 K HN 0.751 nan 8.250 nan 0.000 0.429 67 G N 2.200 111.058 108.800 0.098 0.000 2.618 67 G HA2 0.018 3.960 3.960 -0.030 0.000 0.222 67 G HA3 0.018 3.960 3.960 -0.030 0.000 0.222 67 G C 0.793 175.741 174.900 0.080 0.000 1.520 67 G CA 0.492 45.655 45.100 0.105 0.000 0.930 67 G HN 0.682 nan 8.290 nan 0.000 0.547 68 G N -0.837 108.007 108.800 0.072 0.000 3.126 68 G HA2 0.397 4.338 3.960 -0.030 0.000 0.224 68 G HA3 0.397 4.338 3.960 -0.030 0.000 0.224 68 G C 1.165 176.118 174.900 0.088 0.000 1.142 68 G CA 0.697 45.817 45.100 0.032 0.000 0.759 68 G HN 1.644 nan 8.290 nan 0.000 0.550 69 G N 0.102 108.978 108.800 0.127 0.000 2.179 69 G HA2 -0.303 3.639 3.960 -0.030 0.000 0.257 69 G HA3 -0.303 3.639 3.960 -0.030 0.000 0.257 69 G C 0.756 175.709 174.900 0.088 0.000 1.010 69 G CA 0.569 45.770 45.100 0.169 0.000 0.736 69 G HN 0.550 nan 8.290 nan 0.000 0.513 70 H N 0.339 119.452 119.070 0.071 0.000 2.539 70 H HA 0.193 4.731 4.556 -0.030 0.000 0.269 70 H C 1.797 177.214 175.328 0.148 0.000 0.980 70 H CA 0.853 56.903 56.048 0.004 0.000 1.152 70 H CB 0.293 29.963 29.762 -0.154 0.000 1.407 70 H HN 0.662 nan 8.280 nan 0.000 0.564 71 S N 0.449 116.248 115.700 0.164 0.000 2.549 71 S HA -0.047 4.405 4.470 -0.030 0.000 0.283 71 S C 0.833 175.570 174.600 0.228 0.000 1.320 71 S CA -0.528 57.715 58.200 0.072 0.000 1.058 71 S CB 0.390 63.639 63.200 0.081 0.000 0.882 71 S HN 0.134 nan 8.310 nan 0.000 0.498 72 Y N 2.131 122.516 120.300 0.142 0.000 2.571 72 Y HA 0.194 4.724 4.550 -0.033 0.000 0.294 72 Y C 2.124 177.919 175.900 -0.176 0.000 1.141 72 Y CA 0.154 58.332 58.100 0.129 0.000 1.308 72 Y CB -1.001 37.620 38.460 0.267 0.000 1.002 72 Y HN 0.878 nan 8.280 nan 0.000 0.551 73 G N -1.853 106.789 108.800 -0.264 0.000 3.324 73 G HA2 0.173 4.115 3.960 -0.030 0.000 0.251 73 G HA3 0.173 4.115 3.960 -0.030 0.000 0.251 73 G C 0.318 174.772 174.900 -0.744 0.000 1.072 73 G CA 0.200 44.923 45.100 -0.628 0.000 0.787 73 G HN 0.072 nan 8.290 nan 0.000 0.537 74 S N -0.620 114.827 115.700 -0.422 0.000 3.706 74 S HA -0.219 4.233 4.470 -0.030 0.000 0.363 74 S C 0.809 175.399 174.600 -0.016 0.000 0.999 74 S CA 0.467 58.593 58.200 -0.124 0.000 1.143 74 S CB -1.917 61.168 63.200 -0.191 0.000 0.902 74 S HN 0.523 nan 8.310 nan 0.000 0.476 75 Y N 0.153 120.597 120.300 0.240 0.000 2.616 75 Y HA 0.150 4.679 4.550 -0.035 0.000 0.296 75 Y C 2.294 178.334 175.900 0.233 0.000 1.154 75 Y CA 0.471 58.707 58.100 0.227 0.000 1.325 75 Y CB -0.647 37.968 38.460 0.260 0.000 1.007 75 Y HN 0.552 nan 8.280 nan 0.000 0.542 76 G N -1.421 107.599 108.800 0.368 0.000 2.534 76 G HA2 -0.174 3.768 3.960 -0.030 0.000 0.217 76 G HA3 -0.174 3.768 3.960 -0.030 0.000 0.217 76 G C 1.163 176.143 174.900 0.134 0.000 1.128 76 G CA 0.362 45.601 45.100 0.231 0.000 0.784 76 G HN 0.426 nan 8.290 nan 0.000 0.542 77 F N -0.444 119.548 119.950 0.070 0.000 2.721 77 F HA 0.327 4.837 4.527 -0.028 0.000 0.301 77 F C 1.999 177.696 175.800 -0.171 0.000 1.096 77 F CA 0.392 58.401 58.000 0.014 0.000 1.308 77 F CB 0.954 40.003 39.000 0.081 0.000 1.086 77 F HN 0.226 nan 8.300 nan 0.000 0.587 78 G N -0.091 108.746 108.800 0.062 0.000 2.176 78 G HA2 -0.094 3.848 3.960 -0.030 0.000 0.232 78 G HA3 -0.094 3.848 3.960 -0.030 0.000 0.232 78 G C 1.075 175.899 174.900 -0.127 0.000 0.986 78 G CA -0.176 44.788 45.100 -0.226 0.000 0.643 78 G HN 0.990 nan 8.290 nan 0.000 0.522 79 G N -0.481 108.305 108.800 -0.022 0.000 2.148 79 G HA2 0.142 4.084 3.960 -0.030 0.000 0.254 79 G HA3 0.142 4.084 3.960 -0.030 0.000 0.254 79 G C 0.129 174.618 174.900 -0.685 0.000 0.981 79 G CA 1.724 46.765 45.100 -0.099 0.000 0.670 79 G HN 2.207 nan 8.290 nan 0.000 0.528 80 E N -1.349 118.247 120.200 -1.006 0.000 2.435 80 E HA 0.454 4.785 4.350 -0.030 0.000 0.277 80 E C -1.521 174.720 176.600 -0.598 0.000 1.106 80 E CA -1.097 54.591 56.400 -1.187 0.000 0.868 80 E CB 0.172 29.618 29.700 -0.423 0.000 1.454 80 E HN -0.002 nan 8.360 nan 0.000 0.452 81 D N -0.660 119.634 120.400 -0.176 0.000 2.383 81 D HA 0.374 4.996 4.640 -0.030 0.000 0.248 81 D C 0.845 177.277 176.300 0.220 0.000 1.170 81 D CA 0.855 54.941 54.000 0.144 0.000 0.977 81 D CB 1.135 42.060 40.800 0.208 0.000 1.120 81 D HN 0.900 nan 8.370 nan 0.000 0.481 82 G N 0.110 109.074 108.800 0.273 0.000 2.159 82 G HA2 -0.213 3.728 3.960 -0.030 0.000 0.256 82 G HA3 -0.213 3.728 3.960 -0.030 0.000 0.256 82 G C 0.100 175.188 174.900 0.314 0.000 0.977 82 G CA 0.129 45.392 45.100 0.271 0.000 0.652 82 G HN 0.673 nan 8.290 nan 0.000 0.531 83 H N -1.041 118.107 119.070 0.130 0.000 2.483 83 H HA 0.488 5.025 4.556 -0.031 0.000 0.338 83 H C 0.062 175.452 175.328 0.104 0.000 1.152 83 H CA -0.835 55.280 56.048 0.112 0.000 1.264 83 H CB 2.003 31.835 29.762 0.117 0.000 1.510 83 H HN 0.196 nan 8.280 nan 0.000 0.530 84 L N 3.442 124.783 121.223 0.196 0.000 2.369 84 L HA 0.168 4.490 4.340 -0.030 0.000 0.279 84 L C -0.072 176.863 176.870 0.108 0.000 1.108 84 L CA 0.163 55.083 54.840 0.132 0.000 0.852 84 L CB 0.157 42.276 42.059 0.100 0.000 1.169 84 L HN 0.556 nan 8.230 nan 0.000 0.452 85 M N 5.369 124.989 119.600 0.034 0.000 2.233 85 M HA 0.407 4.869 4.480 -0.030 0.000 0.355 85 M C -1.496 174.775 176.300 -0.048 0.000 1.191 85 M CA -0.508 54.760 55.300 -0.053 0.000 1.101 85 M CB 1.005 33.467 32.600 -0.231 0.000 1.592 85 M HN 0.595 nan 8.290 nan 0.000 0.461 86 L N 4.777 125.975 121.223 -0.042 0.000 2.313 86 L HA 0.336 4.658 4.340 -0.030 0.000 0.273 86 L C -0.560 176.282 176.870 -0.047 0.000 1.028 86 L CA -0.059 54.761 54.840 -0.033 0.000 0.871 86 L CB 1.026 43.072 42.059 -0.021 0.000 1.242 86 L HN 0.666 nan 8.230 nan 0.000 0.434 87 E N 3.011 123.176 120.200 -0.058 0.000 2.104 87 E HA 0.131 4.462 4.350 -0.030 0.000 0.278 87 E C 0.219 176.818 176.600 -0.002 0.000 1.127 87 E CA 0.394 56.771 56.400 -0.037 0.000 0.897 87 E CB 0.388 30.068 29.700 -0.033 0.000 1.043 87 E HN 0.552 nan 8.360 nan 0.000 0.410 88 L N 3.327 124.564 121.223 0.024 0.000 2.592 88 L HA 0.109 4.430 4.340 -0.030 0.000 0.227 88 L C 1.069 177.995 176.870 0.092 0.000 1.127 88 L CA 0.104 54.971 54.840 0.047 0.000 0.884 88 L CB -0.188 41.903 42.059 0.054 0.000 1.065 88 L HN 0.501 nan 8.230 nan 0.000 0.457 89 D N -0.124 120.342 120.400 0.110 0.000 2.392 89 D HA -0.176 4.446 4.640 -0.030 0.000 0.228 89 D C 1.779 178.261 176.300 0.303 0.000 1.003 89 D CA 0.541 54.642 54.000 0.169 0.000 0.917 89 D CB 0.072 40.953 40.800 0.134 0.000 0.890 89 D HN 0.083 nan 8.370 nan 0.000 0.532 90 R N -0.779 119.850 120.500 0.216 0.000 2.280 90 R HA 0.342 4.664 4.340 -0.030 0.000 0.195 90 R C 0.536 176.881 176.300 0.075 0.000 0.935 90 R CA 0.233 56.459 56.100 0.209 0.000 1.033 90 R CB 0.010 30.295 30.300 -0.026 0.000 0.964 90 R HN 0.232 nan 8.270 nan 0.000 0.489 91 M N 1.141 120.785 119.600 0.073 0.000 2.385 91 M HA 0.214 4.675 4.480 -0.030 0.000 0.346 91 M C -0.848 175.477 176.300 0.042 0.000 1.180 91 M CA -0.274 54.999 55.300 -0.046 0.000 1.154 91 M CB 0.779 33.378 32.600 -0.002 0.000 1.251 91 M HN 0.121 nan 8.290 nan 0.000 0.430 92 Y N -0.659 119.647 120.300 0.010 0.000 2.738 92 Y HA 0.447 4.978 4.550 -0.031 0.000 0.249 92 Y C 0.238 176.197 175.900 0.099 0.000 1.157 92 Y CA -1.069 57.028 58.100 -0.005 0.000 1.189 92 Y CB -0.148 38.183 38.460 -0.215 0.000 1.262 92 Y HN 0.428 nan 8.280 nan 0.000 0.554 93 R N 1.791 122.272 120.500 -0.030 0.000 2.585 93 R HA 0.355 4.677 4.340 -0.030 0.000 0.275 93 R C -1.248 175.178 176.300 0.211 0.000 1.018 93 R CA 0.133 56.292 56.100 0.097 0.000 1.072 93 R CB 0.597 30.896 30.300 -0.002 0.000 0.953 93 R HN 0.202 nan 8.270 nan 0.000 0.419 94 V N 3.575 123.635 119.914 0.243 0.000 2.444 94 V HA 0.293 4.394 4.120 -0.030 0.000 0.294 94 V C -0.619 175.538 176.094 0.104 0.000 1.022 94 V CA -0.457 61.947 62.300 0.174 0.000 0.850 94 V CB 1.738 33.645 31.823 0.140 0.000 0.992 94 V HN 0.816 nan 8.190 nan 0.000 0.426 95 S N 4.311 120.066 115.700 0.092 0.000 2.707 95 S HA 0.680 5.132 4.470 -0.030 0.000 0.303 95 S C -0.961 173.674 174.600 0.058 0.000 1.132 95 S CA -0.430 57.808 58.200 0.063 0.000 1.046 95 S CB 1.429 64.665 63.200 0.060 0.000 1.004 95 S HN 0.453 nan 8.310 nan 0.000 0.483 96 V N 5.585 125.519 119.914 0.033 0.000 2.394 96 V HA 0.383 4.485 4.120 -0.030 0.000 0.282 96 V C 0.206 176.314 176.094 0.023 0.000 1.031 96 V CA -0.780 61.537 62.300 0.027 0.000 0.881 96 V CB 1.294 33.116 31.823 -0.002 0.000 0.982 96 V HN 0.966 nan 8.190 nan 0.000 0.451 97 D N 2.543 122.962 120.400 0.031 0.000 2.478 97 D HA 0.116 4.737 4.640 -0.030 0.000 0.274 97 D C 0.664 176.974 176.300 0.016 0.000 1.234 97 D CA -0.667 53.347 54.000 0.023 0.000 1.069 97 D CB 0.544 41.360 40.800 0.028 0.000 1.113 97 D HN 0.378 nan 8.370 nan 0.000 0.571 98 D N -1.112 119.296 120.400 0.013 0.000 2.350 98 D HA -0.086 4.535 4.640 -0.030 0.000 0.216 98 D C 0.373 176.681 176.300 0.014 0.000 0.968 98 D CA 0.649 54.654 54.000 0.010 0.000 0.894 98 D CB -0.058 40.746 40.800 0.007 0.000 0.909 98 D HN 0.333 nan 8.370 nan 0.000 0.520 99 N N 0.604 119.317 118.700 0.022 0.000 2.251 99 N HA 0.022 4.744 4.740 -0.030 0.000 0.217 99 N C -0.254 175.280 175.510 0.040 0.000 1.124 99 N CA -0.060 53.008 53.050 0.030 0.000 0.843 99 N CB 0.312 38.819 38.487 0.033 0.000 1.024 99 N HN 0.201 nan 8.380 nan 0.000 0.501 100 N N -0.660 118.059 118.700 0.030 0.000 2.741 100 N HA -0.153 4.569 4.740 -0.030 0.000 0.251 100 N C -1.032 174.511 175.510 0.056 0.000 1.112 100 N CA 0.092 53.158 53.050 0.027 0.000 0.750 100 N CB -0.901 37.600 38.487 0.023 0.000 1.119 100 N HN -0.055 nan 8.380 nan 0.000 0.561 101 V N 0.878 120.835 119.914 0.072 0.000 2.432 101 V HA 0.615 4.716 4.120 -0.030 0.000 0.275 101 V C 0.533 176.695 176.094 0.113 0.000 1.043 101 V CA -0.377 61.990 62.300 0.112 0.000 0.925 101 V CB 1.416 33.301 31.823 0.103 0.000 0.985 101 V HN 0.263 nan 8.190 nan 0.000 0.466 102 A N 3.904 126.821 122.820 0.161 0.000 2.276 102 A HA 0.677 4.979 4.320 -0.030 0.000 0.316 102 A C 0.236 177.965 177.584 0.241 0.000 1.229 102 A CA -0.351 51.784 52.037 0.163 0.000 0.851 102 A CB 0.516 19.591 19.000 0.125 0.000 1.165 102 A HN 0.718 nan 8.150 nan 0.000 0.513 103 T N 4.201 118.867 114.554 0.187 0.000 2.743 103 T HA 0.483 4.815 4.350 -0.030 0.000 0.292 103 T C -0.274 174.563 174.700 0.228 0.000 0.972 103 T CA -0.025 62.196 62.100 0.202 0.000 0.967 103 T CB 0.088 69.034 68.868 0.130 0.000 0.926 103 T HN 0.400 nan 8.240 nan 0.000 0.459 104 I N 3.552 124.316 120.570 0.324 0.000 2.418 104 I HA 0.292 4.444 4.170 -0.030 0.000 0.287 104 I C 0.557 176.880 176.117 0.343 0.000 1.008 104 I CA -0.947 60.553 61.300 0.334 0.000 1.104 104 I CB 1.483 39.723 38.000 0.400 0.000 1.264 104 I HN 0.578 nan 8.210 nan 0.000 0.438 105 Q N 3.002 122.947 119.800 0.242 0.000 2.432 105 Q HA 0.147 4.469 4.340 -0.030 0.000 0.264 105 Q C 1.351 177.516 176.000 0.276 0.000 1.035 105 Q CA 0.235 56.150 55.803 0.187 0.000 0.908 105 Q CB 1.017 29.812 28.738 0.096 0.000 1.280 105 Q HN 0.890 nan 8.270 nan 0.000 0.455 106 G N 1.395 110.319 108.800 0.208 0.000 2.527 106 G HA2 -0.178 3.764 3.960 -0.030 0.000 0.219 106 G HA3 -0.178 3.764 3.960 -0.030 0.000 0.219 106 G C 0.869 175.925 174.900 0.260 0.000 1.117 106 G CA 0.692 45.967 45.100 0.292 0.000 0.759 106 G HN 0.735 nan 8.290 nan 0.000 0.556 107 G N -0.485 108.431 108.800 0.193 0.000 3.277 107 G HA2 0.492 4.434 3.960 -0.030 0.000 0.243 107 G HA3 0.492 4.434 3.960 -0.030 0.000 0.243 107 G C 0.652 175.650 174.900 0.164 0.000 1.107 107 G CA 0.580 45.778 45.100 0.164 0.000 0.771 107 G HN 0.599 nan 8.290 nan 0.000 0.544 108 A N 0.590 123.527 122.820 0.195 0.000 2.425 108 A HA 0.677 4.979 4.320 -0.030 0.000 0.242 108 A C 0.468 178.083 177.584 0.052 0.000 1.077 108 A CA -0.091 52.046 52.037 0.167 0.000 0.781 108 A CB 0.475 19.620 19.000 0.242 0.000 1.020 108 A HN 0.394 nan 8.150 nan 0.000 0.494 109 R N 0.943 121.435 120.500 -0.014 0.000 2.720 109 R HA 0.458 4.779 4.340 -0.030 0.000 0.272 109 R C 0.807 177.020 176.300 -0.144 0.000 0.991 109 R CA -0.878 55.153 56.100 -0.114 0.000 1.010 109 R CB 0.998 31.187 30.300 -0.186 0.000 1.141 109 R HN 0.718 nan 8.270 nan 0.000 0.494 110 L N 0.741 121.799 121.223 -0.276 0.000 2.012 110 L HA -0.190 4.132 4.340 -0.030 0.000 0.210 110 L C 2.323 179.007 176.870 -0.310 0.000 1.073 110 L CA 1.961 56.548 54.840 -0.422 0.000 0.748 110 L CB -0.789 40.947 42.059 -0.538 0.000 0.891 110 L HN 0.959 nan 8.230 nan 0.000 0.431 111 G N -0.891 107.793 108.800 -0.194 0.000 2.480 111 G HA2 -0.363 3.579 3.960 -0.030 0.000 0.216 111 G HA3 -0.363 3.579 3.960 -0.030 0.000 0.216 111 G C 1.500 176.371 174.900 -0.049 0.000 1.200 111 G CA 0.983 46.016 45.100 -0.111 0.000 0.782 111 G HN 0.361 nan 8.290 nan 0.000 0.554 112 Y N 1.880 122.098 120.300 -0.137 0.000 2.128 112 Y HA -0.191 4.340 4.550 -0.031 0.000 0.284 112 Y C 3.117 178.980 175.900 -0.061 0.000 1.154 112 Y CA 2.403 60.446 58.100 -0.095 0.000 1.149 112 Y CB -0.526 37.858 38.460 -0.126 0.000 0.976 112 Y HN 0.207 nan 8.280 nan 0.000 0.505 113 T N 0.632 115.183 114.554 -0.006 0.000 2.708 113 T HA -0.222 4.110 4.350 -0.030 0.000 0.266 113 T C 2.110 176.727 174.700 -0.139 0.000 1.037 113 T CA 1.596 63.644 62.100 -0.087 0.000 1.146 113 T CB -0.831 67.973 68.868 -0.107 0.000 0.865 113 T HN 0.513 nan 8.240 nan 0.000 0.435 114 A N 1.127 123.880 122.820 -0.112 0.000 1.902 114 A HA 0.006 4.307 4.320 -0.030 0.000 0.217 114 A C 2.318 179.906 177.584 0.007 0.000 1.181 114 A CA 1.206 53.257 52.037 0.023 0.000 0.623 114 A CB -0.850 18.212 19.000 0.102 0.000 0.818 114 A HN 0.476 nan 8.150 nan 0.000 0.443 115 L N -0.696 120.491 121.223 -0.061 0.000 2.046 115 L HA -0.176 4.145 4.340 -0.030 0.000 0.208 115 L C 2.681 179.460 176.870 -0.152 0.000 1.077 115 L CA 1.322 56.117 54.840 -0.074 0.000 0.747 115 L CB -0.549 41.444 42.059 -0.109 0.000 0.896 115 L HN 0.335 nan 8.230 nan 0.000 0.432 116 E N 0.227 120.265 120.200 -0.270 0.000 2.106 116 E HA -0.161 4.171 4.350 -0.030 0.000 0.192 116 E C 2.357 178.875 176.600 -0.137 0.000 0.984 116 E CA 1.075 57.326 56.400 -0.248 0.000 0.806 116 E CB -0.212 29.287 29.700 -0.335 0.000 0.750 116 E HN 0.492 nan 8.360 nan 0.000 0.458 117 L N 0.303 121.457 121.223 -0.116 0.000 2.093 117 L HA -0.143 4.179 4.340 -0.030 0.000 0.208 117 L C 2.573 179.384 176.870 -0.098 0.000 1.085 117 L CA 0.722 55.497 54.840 -0.108 0.000 0.755 117 L CB -0.389 41.590 42.059 -0.133 0.000 0.904 117 L HN 0.107 nan 8.230 nan 0.000 0.435 118 L N -0.387 120.800 121.223 -0.060 0.000 2.072 118 L HA -0.210 4.111 4.340 -0.030 0.000 0.205 118 L C 2.154 178.982 176.870 -0.069 0.000 1.079 118 L CA 1.252 56.067 54.840 -0.042 0.000 0.752 118 L CB -0.385 41.688 42.059 0.024 0.000 0.906 118 L HN 0.260 nan 8.230 nan 0.000 0.436 119 D N -0.296 120.056 120.400 -0.081 0.000 2.224 119 D HA -0.154 4.468 4.640 -0.030 0.000 0.205 119 D C 1.021 177.281 176.300 -0.066 0.000 0.965 119 D CA 0.824 54.776 54.000 -0.080 0.000 0.852 119 D CB 0.234 40.980 40.800 -0.090 0.000 0.947 119 D HN 0.256 nan 8.370 nan 0.000 0.494 120 Q N -0.818 118.942 119.800 -0.067 0.000 3.008 120 Q HA 0.444 4.766 4.340 -0.030 0.000 0.307 120 Q C 0.201 176.168 176.000 -0.055 0.000 1.273 120 Q CA 0.059 55.830 55.803 -0.052 0.000 1.091 120 Q CB 0.870 29.581 28.738 -0.044 0.000 1.393 120 Q HN 0.300 nan 8.270 nan 0.000 0.521 121 G N 1.973 110.740 108.800 -0.055 0.000 2.148 121 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.203 121 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.203 121 G C 0.268 175.123 174.900 -0.074 0.000 0.993 121 G CA -0.223 44.843 45.100 -0.056 0.000 0.661 121 G HN 0.599 nan 8.290 nan 0.000 0.518 122 N N -0.812 117.840 118.700 -0.081 0.000 2.738 122 N HA -0.181 4.541 4.740 -0.030 0.000 0.249 122 N C 0.611 176.026 175.510 -0.158 0.000 1.047 122 N CA 1.518 54.512 53.050 -0.093 0.000 0.707 122 N CB -0.351 38.095 38.487 -0.069 0.000 0.937 122 N HN 0.760 nan 8.380 nan 0.000 0.545 123 R N 0.145 120.528 120.500 -0.194 0.000 2.674 123 R HA 0.913 5.235 4.340 -0.030 0.000 0.266 123 R C 0.121 176.131 176.300 -0.482 0.000 1.016 123 R CA -0.161 55.747 56.100 -0.321 0.000 1.062 123 R CB 1.101 31.249 30.300 -0.253 0.000 1.142 123 R HN 0.303 nan 8.270 nan 0.000 0.517 124 A N 0.733 123.029 122.820 -0.873 0.000 2.566 124 A HA 0.732 5.034 4.320 -0.030 0.000 0.292 124 A C -1.694 174.956 177.584 -1.557 0.000 1.112 124 A CA -0.540 50.794 52.037 -1.172 0.000 0.707 124 A CB 1.763 19.621 19.000 -1.903 0.000 1.302 124 A HN 0.445 nan 8.150 nan 0.000 0.409 125 L N 0.126 120.776 121.223 -0.955 0.000 2.376 125 L HA 0.797 5.119 4.340 -0.030 0.000 0.258 125 L C -0.034 176.650 176.870 -0.311 0.000 1.013 125 L CA -0.104 54.278 54.840 -0.763 0.000 0.822 125 L CB 2.246 44.076 42.059 -0.381 0.000 1.388 125 L HN 0.724 nan 8.230 nan 0.000 0.413 126 S N 1.473 117.054 115.700 -0.197 0.000 2.430 126 S HA 0.739 5.191 4.470 -0.030 0.000 0.289 126 S C -0.872 173.757 174.600 0.049 0.000 1.143 126 S CA -0.025 58.200 58.200 0.041 0.000 1.067 126 S CB -0.484 62.826 63.200 0.184 0.000 0.964 126 S HN 0.893 nan 8.310 nan 0.000 0.485 127 H N 1.097 120.261 119.070 0.158 0.000 2.902 127 H HA 0.675 5.213 4.556 -0.031 0.000 0.297 127 H C 0.308 175.737 175.328 0.169 0.000 1.406 127 H CA -0.621 55.551 56.048 0.207 0.000 1.134 127 H CB 0.092 29.910 29.762 0.094 0.000 1.833 127 H HN 0.634 nan 8.280 nan 0.000 0.527 128 G N -1.072 108.033 108.800 0.508 0.000 2.712 128 G HA2 0.293 4.235 3.960 -0.030 0.000 0.258 128 G HA3 0.293 4.235 3.960 -0.030 0.000 0.258 128 G C 0.908 175.878 174.900 0.118 0.000 1.241 128 G CA 0.065 45.298 45.100 0.221 0.000 0.923 128 G HN 1.017 nan 8.290 nan 0.000 0.548 129 T N -2.692 111.880 114.554 0.030 0.000 3.035 129 T HA 0.341 4.673 4.350 -0.030 0.000 0.259 129 T C 1.309 176.013 174.700 0.006 0.000 1.078 129 T CA 0.794 62.915 62.100 0.035 0.000 1.132 129 T CB -0.027 68.883 68.868 0.070 0.000 0.900 129 T HN 0.870 nan 8.240 nan 0.000 0.480 130 A N 4.027 126.825 122.820 -0.036 0.000 2.396 130 A HA 0.474 4.776 4.320 -0.030 0.000 0.279 130 A C -0.612 176.850 177.584 -0.203 0.000 1.165 130 A CA -1.543 50.428 52.037 -0.110 0.000 0.824 130 A CB 0.359 19.253 19.000 -0.177 0.000 1.100 130 A HN 0.284 nan 8.150 nan 0.000 0.516 131 P HA -0.175 nan 4.420 nan 0.000 0.219 131 P C 1.151 178.298 177.300 -0.255 0.000 1.146 131 P CA 1.800 64.787 63.100 -0.187 0.000 0.808 131 P CB 0.258 31.884 31.700 -0.124 0.000 0.779 132 A N -0.185 122.437 122.820 -0.331 0.000 2.123 132 A HA 0.114 4.416 4.320 -0.030 0.000 0.214 132 A C 1.210 178.523 177.584 -0.452 0.000 1.152 132 A CA 0.119 51.867 52.037 -0.482 0.000 0.728 132 A CB -0.800 17.853 19.000 -0.580 0.000 0.814 132 A HN 0.043 nan 8.150 nan 0.000 0.464 133 V N 1.075 120.707 119.914 -0.470 0.000 2.599 133 V HA 0.299 4.401 4.120 -0.030 0.000 0.300 133 V C 1.246 177.199 176.094 -0.236 0.000 1.034 133 V CA 0.219 62.314 62.300 -0.342 0.000 1.115 133 V CB 0.588 32.183 31.823 -0.381 0.000 0.934 133 V HN 0.430 nan 8.190 nan 0.000 0.485 134 G N 3.528 112.268 108.800 -0.100 0.000 2.403 134 G HA2 0.347 4.288 3.960 -0.030 0.000 0.259 134 G HA3 0.347 4.288 3.960 -0.030 0.000 0.259 134 G C 0.925 175.802 174.900 -0.038 0.000 1.244 134 G CA -0.465 44.607 45.100 -0.047 0.000 0.849 134 G HN 0.591 nan 8.290 nan 0.000 0.532 135 V N 3.434 123.320 119.914 -0.046 0.000 2.392 135 V HA -0.156 3.945 4.120 -0.030 0.000 0.249 135 V C 2.988 179.038 176.094 -0.073 0.000 1.059 135 V CA 2.475 64.733 62.300 -0.070 0.000 1.051 135 V CB -0.992 30.790 31.823 -0.069 0.000 0.658 135 V HN 0.834 nan 8.190 nan 0.000 0.455 136 G N 0.353 109.185 108.800 0.054 0.000 2.511 136 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.216 136 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.216 136 G C 1.647 176.643 174.900 0.160 0.000 1.218 136 G CA 0.978 46.187 45.100 0.182 0.000 0.788 136 G HN 0.574 nan 8.290 nan 0.000 0.560 137 G N -0.441 108.458 108.800 0.165 0.000 2.422 137 G HA2 -0.208 3.733 3.960 -0.030 0.000 0.218 137 G HA3 -0.208 3.733 3.960 -0.030 0.000 0.218 137 G C 1.582 176.571 174.900 0.148 0.000 1.146 137 G CA 1.387 46.592 45.100 0.175 0.000 0.769 137 G HN 0.548 nan 8.290 nan 0.000 0.547 138 H N -0.067 119.005 119.070 0.003 0.000 2.267 138 H HA -0.047 4.491 4.556 -0.031 0.000 0.297 138 H C 2.601 177.940 175.328 0.018 0.000 1.080 138 H CA 1.855 57.896 56.048 -0.011 0.000 1.278 138 H CB -0.462 29.279 29.762 -0.035 0.000 1.365 138 H HN 0.087 nan 8.280 nan 0.000 0.489 139 V N 0.173 120.118 119.914 0.052 0.000 2.548 139 V HA -0.132 3.970 4.120 -0.030 0.000 0.249 139 V C 2.287 178.395 176.094 0.023 0.000 1.055 139 V CA 1.506 63.811 62.300 0.008 0.000 1.065 139 V CB -0.460 31.356 31.823 -0.012 0.000 0.681 139 V HN 0.444 nan 8.190 nan 0.000 0.462 140 L N 0.188 121.454 121.223 0.072 0.000 2.201 140 L HA -0.001 4.321 4.340 -0.030 0.000 0.212 140 L C 2.342 179.297 176.870 0.142 0.000 1.105 140 L CA 1.500 56.408 54.840 0.113 0.000 0.775 140 L CB -0.763 41.408 42.059 0.185 0.000 0.913 140 L HN 0.496 nan 8.230 nan 0.000 0.440 141 G N -1.959 106.934 108.800 0.155 0.000 2.921 141 G HA2 0.400 4.342 3.960 -0.030 0.000 0.213 141 G HA3 0.400 4.342 3.960 -0.030 0.000 0.213 141 G C 0.938 175.976 174.900 0.230 0.000 1.143 141 G CA 0.633 45.858 45.100 0.209 0.000 0.764 141 G HN 0.488 nan 8.290 nan 0.000 0.542 142 G N -0.967 107.898 108.800 0.107 0.000 2.535 142 G HA2 0.440 4.382 3.960 -0.030 0.000 0.095 142 G HA3 0.440 4.382 3.960 -0.030 0.000 0.095 142 G C 0.527 175.364 174.900 -0.104 0.000 2.409 142 G CA 0.723 45.856 45.100 0.055 0.000 1.254 142 G HN 1.813 nan 8.290 nan 0.000 0.367 143 G N -0.371 108.301 108.800 -0.213 0.000 2.721 143 G HA2 0.318 4.260 3.960 -0.030 0.000 0.462 143 G HA3 0.318 4.260 3.960 -0.030 0.000 0.462 143 G C -0.723 174.087 174.900 -0.151 0.000 1.062 143 G CA 0.365 45.060 45.100 -0.675 0.000 1.233 143 G HN 1.696 nan 8.290 nan 0.000 0.545 144 Y N 1.600 121.820 120.300 -0.133 0.000 2.377 144 Y HA 0.751 5.284 4.550 -0.029 0.000 0.339 144 Y C 0.744 176.663 175.900 0.031 0.000 1.011 144 Y CA 0.746 58.822 58.100 -0.040 0.000 1.093 144 Y CB 1.891 40.282 38.460 -0.115 0.000 1.201 144 Y HN 1.004 nan 8.280 nan 0.000 0.455 145 G N 2.684 111.141 108.800 -0.571 0.000 2.561 145 G HA2 0.129 4.071 3.960 -0.030 0.000 0.310 145 G HA3 0.129 4.071 3.960 -0.030 0.000 0.310 145 G C -1.019 173.568 174.900 -0.523 0.000 1.292 145 G CA -0.780 44.050 45.100 -0.450 0.000 0.811 145 G HN 0.404 nan 8.290 nan 0.000 0.482 146 F N 1.117 120.961 119.950 -0.176 0.000 2.771 146 F HA 0.287 4.797 4.527 -0.029 0.000 0.299 146 F C 2.334 178.194 175.800 0.099 0.000 1.177 146 F CA 1.041 58.983 58.000 -0.097 0.000 1.450 146 F CB 0.189 39.074 39.000 -0.190 0.000 1.114 146 F HN 0.430 nan 8.300 nan 0.000 0.587 147 A N -1.415 121.549 122.820 0.241 0.000 2.431 147 A HA 0.128 4.430 4.320 -0.030 0.000 0.239 147 A C 1.989 179.643 177.584 0.117 0.000 1.230 147 A CA 0.402 52.670 52.037 0.385 0.000 0.928 147 A CB -0.682 18.670 19.000 0.587 0.000 1.006 147 A HN 0.204 nan 8.150 nan 0.000 0.520 148 T N -0.917 113.600 114.554 -0.063 0.000 2.821 148 T HA -0.140 4.192 4.350 -0.030 0.000 0.267 148 T C 1.809 176.459 174.700 -0.083 0.000 1.046 148 T CA 1.456 63.467 62.100 -0.150 0.000 1.139 148 T CB -0.448 68.120 68.868 -0.500 0.000 0.871 148 T HN 0.643 nan 8.240 nan 0.000 0.454 149 H N 0.603 119.610 119.070 -0.106 0.000 2.457 149 H HA -0.027 4.511 4.556 -0.031 0.000 0.294 149 H C 1.737 176.966 175.328 -0.165 0.000 1.064 149 H CA 1.392 57.397 56.048 -0.073 0.000 1.330 149 H CB 0.274 30.054 29.762 0.029 0.000 1.395 149 H HN 0.310 nan 8.280 nan 0.000 0.541 150 T N -1.135 113.301 114.554 -0.197 0.000 3.033 150 T HA 0.028 4.360 4.350 -0.030 0.000 0.248 150 T C 1.041 175.303 174.700 -0.729 0.000 1.040 150 T CA 0.423 62.173 62.100 -0.583 0.000 1.133 150 T CB 0.231 68.418 68.868 -1.135 0.000 0.895 150 T HN 0.476 nan 8.240 nan 0.000 0.465 151 H N -0.005 118.919 119.070 -0.244 0.000 3.078 151 H HA 0.456 4.994 4.556 -0.031 0.000 0.263 151 H C 1.305 176.726 175.328 0.155 0.000 1.177 151 H CA 0.383 56.397 56.048 -0.057 0.000 1.128 151 H CB 0.513 30.188 29.762 -0.145 0.000 1.623 151 H HN 0.485 nan 8.280 nan 0.000 0.592 152 G N 1.144 109.993 108.800 0.083 0.000 2.725 152 G HA2 -0.248 3.694 3.960 -0.030 0.000 0.220 152 G HA3 -0.248 3.694 3.960 -0.030 0.000 0.220 152 G C -0.339 174.615 174.900 0.090 0.000 1.357 152 G CA -0.389 44.731 45.100 0.033 0.000 0.866 152 G HN 0.175 nan 8.290 nan 0.000 0.548 153 L N -0.171 121.056 121.223 0.007 0.000 2.466 153 L HA 0.339 4.661 4.340 -0.030 0.000 0.257 153 L C 2.380 179.362 176.870 0.187 0.000 1.189 153 L CA 0.054 54.894 54.840 0.001 0.000 0.813 153 L CB 0.440 42.390 42.059 -0.181 0.000 1.118 153 L HN 0.809 nan 8.230 nan 0.000 0.471 154 T N 1.063 115.708 114.554 0.151 0.000 2.759 154 T HA -0.148 4.184 4.350 -0.030 0.000 0.269 154 T C 1.585 176.510 174.700 0.375 0.000 1.042 154 T CA 1.709 63.967 62.100 0.262 0.000 1.140 154 T CB -0.293 68.680 68.868 0.175 0.000 0.864 154 T HN 0.554 nan 8.240 nan 0.000 0.455 155 L N 0.473 121.805 121.223 0.181 0.000 2.456 155 L HA 0.148 4.470 4.340 -0.030 0.000 0.224 155 L C 1.319 178.230 176.870 0.068 0.000 1.148 155 L CA 1.419 56.325 54.840 0.109 0.000 0.825 155 L CB -0.808 41.231 42.059 -0.034 0.000 0.937 155 L HN -0.045 nan 8.230 nan 0.000 0.450 156 D N -0.840 119.611 120.400 0.085 0.000 2.363 156 D HA -0.076 4.546 4.640 -0.030 0.000 0.220 156 D C 1.124 177.296 176.300 -0.213 0.000 0.994 156 D CA 0.872 54.816 54.000 -0.093 0.000 0.890 156 D CB -0.075 40.624 40.800 -0.167 0.000 0.906 156 D HN 0.611 nan 8.370 nan 0.000 0.530 157 W N 0.322 121.735 121.300 0.189 0.000 3.127 157 W HA 0.251 4.893 4.660 -0.031 0.000 0.344 157 W C 0.287 177.009 176.519 0.339 0.000 1.151 157 W CA -0.598 56.916 57.345 0.282 0.000 1.765 157 W CB 0.168 29.829 29.460 0.336 0.000 1.085 157 W HN -0.175 nan 8.180 nan 0.000 0.596 158 L N 2.514 123.930 121.223 0.321 0.000 2.367 158 L HA 0.195 4.517 4.340 -0.030 0.000 0.275 158 L C 0.948 177.959 176.870 0.234 0.000 1.129 158 L CA 0.404 55.238 54.840 -0.011 0.000 0.839 158 L CB 0.443 42.395 42.059 -0.179 0.000 1.133 158 L HN 0.249 nan 8.230 nan 0.000 0.453 159 I N 1.163 121.867 120.570 0.223 0.000 4.327 159 I HA 0.668 4.820 4.170 -0.030 0.000 0.331 159 I C 0.546 176.625 176.117 -0.064 0.000 1.348 159 I CA 0.103 61.543 61.300 0.232 0.000 1.152 159 I CB 0.310 38.379 38.000 0.115 0.000 1.151 159 I HN 0.609 nan 8.210 nan 0.000 0.410 160 G N 1.034 109.834 108.800 -0.000 0.000 2.451 160 G HA2 0.730 4.672 3.960 -0.030 0.000 0.292 160 G HA3 0.730 4.672 3.960 -0.030 0.000 0.292 160 G C -2.068 172.771 174.900 -0.101 0.000 1.427 160 G CA -0.167 44.780 45.100 -0.255 0.000 0.792 160 G HN 0.606 nan 8.290 nan 0.000 0.498 161 A N -0.893 121.742 122.820 -0.308 0.000 2.590 161 A HA 0.779 5.080 4.320 -0.030 0.000 0.296 161 A C -0.720 176.706 177.584 -0.264 0.000 1.050 161 A CA -0.243 51.659 52.037 -0.225 0.000 0.697 161 A CB 1.220 20.086 19.000 -0.222 0.000 1.277 161 A HN 1.254 nan 8.150 nan 0.000 0.411 162 T N 1.751 116.223 114.554 -0.137 0.000 2.758 162 T HA 0.619 4.950 4.350 -0.030 0.000 0.285 162 T C 0.065 174.688 174.700 -0.128 0.000 0.981 162 T CA 0.084 62.150 62.100 -0.056 0.000 0.965 162 T CB 0.748 69.630 68.868 0.023 0.000 0.927 162 T HN 1.819 nan 8.240 nan 0.000 0.448 163 V N 1.324 121.179 119.914 -0.098 0.000 3.141 163 V HA 0.899 5.001 4.120 -0.030 0.000 0.312 163 V C -0.868 175.212 176.094 -0.024 0.000 1.157 163 V CA -0.930 61.312 62.300 -0.096 0.000 1.041 163 V CB 2.053 33.810 31.823 -0.110 0.000 1.071 163 V HN 0.513 nan 8.190 nan 0.000 0.441 164 V N 3.281 123.193 119.914 -0.005 0.000 2.417 164 V HA 0.498 4.600 4.120 -0.030 0.000 0.291 164 V C 0.184 176.380 176.094 0.171 0.000 1.024 164 V CA -0.416 61.924 62.300 0.066 0.000 0.861 164 V CB 1.150 33.006 31.823 0.055 0.000 0.985 164 V HN 0.827 nan 8.190 nan 0.000 0.436 165 L N 3.090 124.438 121.223 0.208 0.000 2.469 165 L HA 0.477 4.799 4.340 -0.030 0.000 0.253 165 L C 1.891 178.948 176.870 0.310 0.000 1.143 165 L CA -0.280 54.739 54.840 0.298 0.000 0.804 165 L CB 0.530 42.718 42.059 0.215 0.000 1.214 165 L HN 0.707 nan 8.230 nan 0.000 0.476 166 A N 0.342 123.198 122.820 0.060 0.000 2.125 166 A HA -0.167 4.135 4.320 -0.030 0.000 0.219 166 A C 1.234 178.702 177.584 -0.194 0.000 1.156 166 A CA 1.637 53.387 52.037 -0.479 0.000 0.671 166 A CB -0.708 17.926 19.000 -0.609 0.000 0.794 166 A HN 0.883 nan 8.150 nan 0.000 0.459 167 D N -2.620 117.755 120.400 -0.041 0.000 2.368 167 D HA 0.432 5.053 4.640 -0.030 0.000 0.218 167 D C 0.704 177.019 176.300 0.025 0.000 1.112 167 D CA 0.521 54.509 54.000 -0.020 0.000 0.834 167 D CB -0.235 40.558 40.800 -0.011 0.000 0.953 167 D HN 0.894 nan 8.370 nan 0.000 0.505 168 A N -0.160 122.700 122.820 0.067 0.000 3.172 168 A HA -0.196 4.106 4.320 -0.030 0.000 0.263 168 A C 0.908 178.536 177.584 0.072 0.000 1.215 168 A CA 0.883 52.971 52.037 0.084 0.000 1.065 168 A CB -2.622 16.412 19.000 0.056 0.000 1.148 168 A HN 0.825 nan 8.150 nan 0.000 0.904 169 S N -0.835 114.910 115.700 0.074 0.000 2.603 169 S HA 0.681 5.132 4.470 -0.030 0.000 0.268 169 S C -0.195 174.447 174.600 0.070 0.000 1.317 169 S CA -0.025 58.214 58.200 0.065 0.000 1.012 169 S CB 1.155 64.395 63.200 0.067 0.000 0.926 169 S HN 0.873 nan 8.310 nan 0.000 0.539 170 I N 1.938 122.540 120.570 0.054 0.000 2.389 170 I HA 0.545 4.697 4.170 -0.030 0.000 0.288 170 I C -0.105 176.041 176.117 0.048 0.000 0.999 170 I CA -0.524 60.803 61.300 0.045 0.000 1.129 170 I CB 1.540 39.559 38.000 0.032 0.000 1.288 170 I HN 0.761 nan 8.210 nan 0.000 0.444 171 V N 2.461 122.403 119.914 0.046 0.000 3.159 171 V HA 0.608 4.710 4.120 -0.030 0.000 0.308 171 V C -0.934 175.193 176.094 0.054 0.000 1.190 171 V CA -0.693 61.642 62.300 0.057 0.000 1.037 171 V CB 2.104 33.967 31.823 0.066 0.000 1.060 171 V HN 0.783 nan 8.190 nan 0.000 0.437 172 H N 1.224 120.276 119.070 -0.029 0.000 2.463 172 H HA 0.806 5.344 4.556 -0.030 0.000 0.332 172 H C -1.050 174.234 175.328 -0.073 0.000 1.127 172 H CA 0.011 56.024 56.048 -0.059 0.000 1.238 172 H CB 2.066 31.790 29.762 -0.063 0.000 1.478 172 H HN 0.946 nan 8.280 nan 0.000 0.499 173 V N 2.086 121.579 119.914 -0.701 0.000 2.823 173 V HA 0.788 4.890 4.120 -0.030 0.000 0.312 173 V C -0.442 175.166 176.094 -0.810 0.000 1.072 173 V CA -0.264 61.749 62.300 -0.479 0.000 0.937 173 V CB 1.327 33.028 31.823 -0.204 0.000 1.013 173 V HN 0.960 nan 8.190 nan 0.000 0.430 174 S N 1.321 116.563 115.700 -0.764 0.000 2.669 174 S HA 0.407 4.859 4.470 -0.030 0.000 0.266 174 S C 0.263 174.397 174.600 -0.777 0.000 1.149 174 S CA -0.184 57.270 58.200 -1.243 0.000 0.842 174 S CB 1.320 64.190 63.200 -0.550 0.000 1.160 174 S HN 0.735 nan 8.310 nan 0.000 0.487 175 E N 0.721 120.615 120.200 -0.510 0.000 2.338 175 E HA -0.018 4.313 4.350 -0.030 0.000 0.197 175 E C 1.128 177.711 176.600 -0.028 0.000 1.007 175 E CA 1.452 57.836 56.400 -0.027 0.000 0.849 175 E CB -0.198 29.543 29.700 0.069 0.000 0.774 175 E HN 0.771 nan 8.360 nan 0.000 0.506 176 T N -2.462 112.042 114.554 -0.083 0.000 3.040 176 T HA 0.159 4.490 4.350 -0.030 0.000 0.266 176 T C 0.200 174.885 174.700 -0.025 0.000 1.005 176 T CA -0.419 61.659 62.100 -0.036 0.000 0.906 176 T CB 0.425 69.275 68.868 -0.030 0.000 1.082 176 T HN -0.039 nan 8.240 nan 0.000 0.531 177 E N 1.153 121.324 120.200 -0.048 0.000 2.281 177 E HA 0.380 4.712 4.350 -0.030 0.000 0.266 177 E C -0.944 175.646 176.600 -0.016 0.000 0.893 177 E CA -0.590 55.803 56.400 -0.012 0.000 0.798 177 E CB 0.499 30.214 29.700 0.024 0.000 1.245 177 E HN 0.332 nan 8.360 nan 0.000 0.410 178 N N 2.718 121.445 118.700 0.045 0.000 2.740 178 N HA -0.308 4.414 4.740 -0.030 0.000 0.248 178 N C 0.695 176.259 175.510 0.091 0.000 1.062 178 N CA 0.453 53.561 53.050 0.097 0.000 0.704 178 N CB -0.649 37.876 38.487 0.063 0.000 0.968 178 N HN 0.556 nan 8.380 nan 0.000 0.547 179 A N 0.513 123.388 122.820 0.092 0.000 2.032 179 A HA -0.267 4.035 4.320 -0.030 0.000 0.221 179 A C 2.015 179.714 177.584 0.193 0.000 1.165 179 A CA 2.036 54.164 52.037 0.152 0.000 0.645 179 A CB -0.245 18.818 19.000 0.105 0.000 0.807 179 A HN 0.662 nan 8.150 nan 0.000 0.453 180 D N -0.062 120.427 120.400 0.149 0.000 2.144 180 D HA -0.140 4.481 4.640 -0.030 0.000 0.200 180 D C 1.695 178.096 176.300 0.168 0.000 0.978 180 D CA 1.241 55.330 54.000 0.148 0.000 0.833 180 D CB -0.775 40.116 40.800 0.152 0.000 0.961 180 D HN 0.366 nan 8.370 nan 0.000 0.470 181 L N -0.660 120.596 121.223 0.055 0.000 2.156 181 L HA 0.083 4.405 4.340 -0.030 0.000 0.208 181 L C 2.079 178.909 176.870 -0.067 0.000 1.095 181 L CA 1.023 55.737 54.840 -0.208 0.000 0.770 181 L CB -0.845 40.799 42.059 -0.692 0.000 0.914 181 L HN -0.055 nan 8.230 nan 0.000 0.439 182 F N -1.217 118.669 119.950 -0.107 0.000 2.171 182 F HA -0.211 4.299 4.527 -0.030 0.000 0.300 182 F C 2.102 177.886 175.800 -0.027 0.000 1.090 182 F CA 1.513 59.462 58.000 -0.085 0.000 1.293 182 F CB -0.686 38.279 39.000 -0.058 0.000 1.013 182 F HN 0.318 nan 8.300 nan 0.000 0.486 183 W N 0.837 122.030 121.300 -0.179 0.000 2.379 183 W HA -0.101 4.540 4.660 -0.031 0.000 0.307 183 W C 2.392 178.714 176.519 -0.328 0.000 1.200 183 W CA 2.746 59.940 57.345 -0.251 0.000 1.297 183 W CB -0.741 28.643 29.460 -0.127 0.000 1.140 183 W HN 0.034 nan 8.180 nan 0.000 0.507 184 A N 0.123 122.841 122.820 -0.169 0.000 1.933 184 A HA -0.167 4.135 4.320 -0.030 0.000 0.218 184 A C 2.036 179.180 177.584 -0.735 0.000 1.175 184 A CA 1.705 53.359 52.037 -0.638 0.000 0.628 184 A CB -1.069 17.354 19.000 -0.962 0.000 0.814 184 A HN 0.383 nan 8.150 nan 0.000 0.444 185 L N -1.014 119.915 121.223 -0.489 0.000 2.275 185 L HA -0.083 4.238 4.340 -0.030 0.000 0.215 185 L C 1.167 177.873 176.870 -0.273 0.000 1.119 185 L CA 0.632 55.291 54.840 -0.302 0.000 0.790 185 L CB -0.264 41.705 42.059 -0.150 0.000 0.919 185 L HN 0.262 nan 8.230 nan 0.000 0.443 186 R N 0.394 120.641 120.500 -0.422 0.000 3.657 186 R HA 0.241 4.562 4.340 -0.030 0.000 0.220 186 R C 0.715 176.833 176.300 -0.303 0.000 1.548 186 R CA 0.530 56.410 56.100 -0.366 0.000 1.465 186 R CB 0.057 30.055 30.300 -0.504 0.000 1.330 186 R HN 0.330 nan 8.270 nan 0.000 0.707 187 G N -0.150 108.567 108.800 -0.139 0.000 2.284 187 G HA2 -0.229 3.712 3.960 -0.030 0.000 0.201 187 G HA3 -0.229 3.712 3.960 -0.030 0.000 0.201 187 G C 0.896 175.853 174.900 0.095 0.000 0.998 187 G CA -0.268 44.861 45.100 0.048 0.000 0.651 187 G HN 0.578 nan 8.290 nan 0.000 0.489 188 G N 0.449 109.119 108.800 -0.218 0.000 2.679 188 G HA2 0.484 4.425 3.960 -0.030 0.000 0.212 188 G HA3 0.484 4.425 3.960 -0.030 0.000 0.212 188 G C 1.655 176.466 174.900 -0.148 0.000 1.137 188 G CA 1.771 46.632 45.100 -0.398 0.000 0.787 188 G HN 2.078 nan 8.290 nan 0.000 0.534 189 G N -0.962 107.878 108.800 0.068 0.000 2.525 189 G HA2 0.232 4.174 3.960 -0.030 0.000 0.248 189 G HA3 0.232 4.174 3.960 -0.030 0.000 0.248 189 G C 0.578 175.528 174.900 0.084 0.000 1.238 189 G CA -0.056 45.061 45.100 0.028 0.000 0.926 189 G HN 1.188 nan 8.290 nan 0.000 0.574 190 G N -1.756 107.045 108.800 0.001 0.000 2.502 190 G HA2 0.672 4.614 3.960 -0.030 0.000 0.305 190 G HA3 0.672 4.614 3.960 -0.030 0.000 0.305 190 G C 1.342 176.258 174.900 0.026 0.000 1.190 190 G CA 1.262 46.426 45.100 0.106 0.000 0.933 190 G HN 2.581 nan 8.290 nan 0.000 0.503 191 G N -1.417 107.417 108.800 0.057 0.000 2.176 191 G HA2 -0.266 3.675 3.960 -0.030 0.000 0.232 191 G HA3 -0.266 3.675 3.960 -0.030 0.000 0.232 191 G C 0.831 175.696 174.900 -0.060 0.000 0.986 191 G CA 0.721 45.820 45.100 -0.002 0.000 0.643 191 G HN 0.474 nan 8.290 nan 0.000 0.522 192 F N 1.050 121.053 119.950 0.090 0.000 2.317 192 F HA 0.643 5.152 4.527 -0.030 0.000 0.290 192 F C 1.564 177.485 175.800 0.201 0.000 1.075 192 F CA 1.565 59.628 58.000 0.105 0.000 1.380 192 F CB 0.398 39.387 39.000 -0.019 0.000 1.093 192 F HN 0.631 nan 8.300 nan 0.000 0.524 193 A N -0.545 122.433 122.820 0.265 0.000 2.540 193 A HA 0.599 4.901 4.320 -0.030 0.000 0.291 193 A C -1.616 175.848 177.584 -0.199 0.000 1.083 193 A CA -0.679 51.433 52.037 0.126 0.000 0.650 193 A CB 0.385 19.439 19.000 0.089 0.000 1.292 193 A HN -0.012 nan 8.150 nan 0.000 0.435 194 I N 1.429 121.830 120.570 -0.282 0.000 2.330 194 I HA 0.353 4.505 4.170 -0.030 0.000 0.289 194 I C -0.600 175.410 176.117 -0.178 0.000 1.001 194 I CA -0.854 60.275 61.300 -0.286 0.000 1.193 194 I CB 1.635 39.427 38.000 -0.346 0.000 1.345 194 I HN 0.333 nan 8.210 nan 0.000 0.461 195 V N 5.704 125.500 119.914 -0.196 0.000 2.427 195 V HA 0.037 4.139 4.120 -0.030 0.000 0.268 195 V C 1.086 177.008 176.094 -0.288 0.000 1.046 195 V CA 0.239 62.326 62.300 -0.355 0.000 0.970 195 V CB 1.280 32.628 31.823 -0.791 0.000 1.001 195 V HN 0.917 nan 8.190 nan 0.000 0.476 196 S N 3.975 119.540 115.700 -0.225 0.000 2.406 196 S HA 0.132 4.584 4.470 -0.030 0.000 0.224 196 S C 0.603 175.132 174.600 -0.118 0.000 1.030 196 S CA 0.592 58.718 58.200 -0.123 0.000 0.958 196 S CB 0.165 63.321 63.200 -0.073 0.000 0.811 196 S HN 0.843 nan 8.310 nan 0.000 0.489 197 E N -0.614 119.467 120.200 -0.199 0.000 2.308 197 E HA 0.417 4.749 4.350 -0.030 0.000 0.275 197 E C -1.839 174.627 176.600 -0.223 0.000 0.890 197 E CA -0.500 55.839 56.400 -0.102 0.000 0.754 197 E CB 1.690 31.387 29.700 -0.005 0.000 1.207 197 E HN 0.221 nan 8.360 nan 0.000 0.426 198 F N 1.311 121.307 119.950 0.078 0.000 2.458 198 F HA 0.354 4.862 4.527 -0.031 0.000 0.330 198 F C 0.293 176.093 175.800 0.000 0.000 1.082 198 F CA -0.576 57.416 58.000 -0.013 0.000 0.995 198 F CB 1.561 40.589 39.000 0.046 0.000 1.170 198 F HN 0.260 nan 8.300 nan 0.000 0.478 199 E N 2.867 123.099 120.200 0.053 0.000 2.185 199 E HA 0.410 4.742 4.350 -0.030 0.000 0.261 199 E C -1.499 175.099 176.600 -0.003 0.000 0.879 199 E CA -0.472 55.985 56.400 0.094 0.000 0.756 199 E CB 1.570 31.328 29.700 0.097 0.000 1.152 199 E HN 0.319 nan 8.360 nan 0.000 0.416 200 F N 1.317 121.392 119.950 0.209 0.000 2.522 200 F HA 0.337 4.845 4.527 -0.031 0.000 0.324 200 F C 0.749 176.673 175.800 0.207 0.000 1.077 200 F CA -0.720 57.413 58.000 0.223 0.000 0.944 200 F CB 1.552 40.665 39.000 0.188 0.000 1.175 200 F HN 0.310 nan 8.300 nan 0.000 0.468 201 N N -0.171 118.837 118.700 0.514 0.000 2.445 201 N HA 0.600 5.321 4.740 -0.030 0.000 0.264 201 N C -0.706 175.087 175.510 0.472 0.000 1.227 201 N CA -0.222 53.092 53.050 0.440 0.000 0.963 201 N CB 1.132 39.894 38.487 0.458 0.000 1.188 201 N HN 0.716 nan 8.380 nan 0.000 0.491 202 T N -1.745 112.973 114.554 0.273 0.000 2.841 202 T HA 0.620 4.952 4.350 -0.030 0.000 0.296 202 T C -1.010 173.624 174.700 -0.109 0.000 1.166 202 T CA -0.871 61.145 62.100 -0.140 0.000 1.007 202 T CB 0.908 69.627 68.868 -0.249 0.000 1.253 202 T HN 0.366 nan 8.240 nan 0.000 0.511 203 F N -0.981 118.679 119.950 -0.484 0.000 2.579 203 F HA 0.806 5.315 4.527 -0.031 0.000 0.324 203 F C 0.018 175.601 175.800 -0.361 0.000 1.058 203 F CA -1.453 56.322 58.000 -0.375 0.000 0.944 203 F CB 1.159 39.812 39.000 -0.577 0.000 1.245 203 F HN 0.853 nan 8.300 nan 0.000 0.477 204 E N 1.606 121.789 120.200 -0.027 0.000 2.360 204 E HA 0.439 4.770 4.350 -0.030 0.000 0.269 204 E C -0.222 176.289 176.600 -0.147 0.000 1.022 204 E CA -0.582 55.751 56.400 -0.112 0.000 0.887 204 E CB 1.045 30.725 29.700 -0.034 0.000 0.990 204 E HN 0.969 nan 8.360 nan 0.000 0.426 205 A N 6.435 129.077 122.820 -0.296 0.000 2.566 205 A HA 0.128 4.430 4.320 -0.030 0.000 0.245 205 A C -2.015 175.501 177.584 -0.113 0.000 1.056 205 A CA -0.995 50.814 52.037 -0.380 0.000 0.757 205 A CB -0.334 18.517 19.000 -0.250 0.000 0.979 205 A HN 0.532 nan 8.150 nan 0.000 0.508 206 P HA -0.014 nan 4.420 nan 0.000 0.267 206 P C 0.501 177.844 177.300 0.072 0.000 1.200 206 P CA 0.092 63.246 63.100 0.090 0.000 0.772 206 P CB 0.565 32.389 31.700 0.207 0.000 0.855 207 E N 2.581 122.815 120.200 0.056 0.000 2.153 207 E HA -0.069 4.263 4.350 -0.030 0.000 0.194 207 E C 0.749 177.373 176.600 0.041 0.000 0.988 207 E CA 0.691 57.115 56.400 0.041 0.000 0.811 207 E CB 0.137 29.854 29.700 0.029 0.000 0.746 207 E HN 0.439 nan 8.360 nan 0.000 0.466 208 I N -0.072 120.517 120.570 0.032 0.000 2.775 208 I HA 0.349 4.501 4.170 -0.030 0.000 0.295 208 I C -1.966 174.125 176.117 -0.043 0.000 1.287 208 I CA -1.228 60.078 61.300 0.011 0.000 1.029 208 I CB 1.867 39.872 38.000 0.009 0.000 1.282 208 I HN -0.075 nan 8.210 nan 0.000 0.426 209 I N 5.490 126.029 120.570 -0.052 0.000 2.569 209 I HA 0.399 4.550 4.170 -0.030 0.000 0.290 209 I C -0.504 175.585 176.117 -0.046 0.000 1.088 209 I CA -0.172 61.046 61.300 -0.136 0.000 1.047 209 I CB 2.326 40.225 38.000 -0.169 0.000 1.237 209 I HN 0.390 nan 8.210 nan 0.000 0.421 210 T N 3.906 118.478 114.554 0.031 0.000 2.756 210 T HA 0.504 4.836 4.350 -0.030 0.000 0.290 210 T C 0.148 174.923 174.700 0.126 0.000 0.985 210 T CA -0.691 61.471 62.100 0.104 0.000 0.955 210 T CB 0.781 69.779 68.868 0.216 0.000 0.930 210 T HN 0.716 nan 8.240 nan 0.000 0.451 211 T N 1.574 116.145 114.554 0.028 0.000 2.922 211 T HA 0.725 5.057 4.350 -0.030 0.000 0.285 211 T C -0.612 174.120 174.700 0.053 0.000 1.005 211 T CA -0.711 61.372 62.100 -0.027 0.000 1.061 211 T CB 0.662 69.419 68.868 -0.185 0.000 1.007 211 T HN 0.681 nan 8.240 nan 0.000 0.502 212 Y N -1.036 119.211 120.300 -0.089 0.000 2.670 212 Y HA 0.716 5.248 4.550 -0.030 0.000 0.334 212 Y C -1.203 174.650 175.900 -0.078 0.000 1.185 212 Y CA -1.338 56.711 58.100 -0.084 0.000 1.053 212 Y CB 1.657 40.077 38.460 -0.067 0.000 1.298 212 Y HN 0.882 nan 8.280 nan 0.000 0.459 213 Q N 1.831 121.625 119.800 -0.009 0.000 2.309 213 Q HA 0.694 5.015 4.340 -0.030 0.000 0.273 213 Q C -2.458 173.522 176.000 -0.033 0.000 1.040 213 Q CA -0.916 54.837 55.803 -0.083 0.000 0.834 213 Q CB 3.055 31.718 28.738 -0.124 0.000 1.345 213 Q HN 0.805 nan 8.270 nan 0.000 0.414 214 V N 2.871 122.714 119.914 -0.118 0.000 2.409 214 V HA 0.467 4.569 4.120 -0.030 0.000 0.291 214 V C -0.483 175.298 176.094 -0.522 0.000 1.020 214 V CA -0.382 61.663 62.300 -0.425 0.000 0.848 214 V CB 1.958 33.254 31.823 -0.879 0.000 0.990 214 V HN 0.837 nan 8.190 nan 0.000 0.430 215 T N 3.709 117.992 114.554 -0.451 0.000 2.767 215 T HA 0.523 4.854 4.350 -0.030 0.000 0.284 215 T C 0.244 174.639 174.700 -0.509 0.000 0.973 215 T CA -0.342 61.523 62.100 -0.393 0.000 0.996 215 T CB 1.249 69.968 68.868 -0.248 0.000 0.927 215 T HN 0.895 nan 8.240 nan 0.000 0.456 216 T N -0.082 114.115 114.554 -0.595 0.000 2.943 216 T HA 0.614 4.946 4.350 -0.030 0.000 0.284 216 T C -0.168 174.268 174.700 -0.440 0.000 1.015 216 T CA -0.737 60.890 62.100 -0.789 0.000 1.042 216 T CB 1.415 69.301 68.868 -1.636 0.000 1.055 216 T HN 0.345 nan 8.240 nan 0.000 0.500 217 T N 2.669 117.048 114.554 -0.293 0.000 3.317 217 T HA 0.323 4.655 4.350 -0.030 0.000 0.361 217 T C -1.351 173.513 174.700 0.274 0.000 1.499 217 T CA -0.525 61.581 62.100 0.010 0.000 1.529 217 T CB -0.298 68.589 68.868 0.032 0.000 0.997 217 T HN 0.538 nan 8.240 nan 0.000 0.624 218 W N 3.513 124.909 121.300 0.160 0.000 2.573 218 W HA 0.466 5.108 4.660 -0.032 0.000 0.326 218 W C 0.395 177.192 176.519 0.464 0.000 1.049 218 W CA -1.865 55.623 57.345 0.239 0.000 1.220 218 W CB 0.643 30.175 29.460 0.120 0.000 1.373 218 W HN 0.446 nan 8.180 nan 0.000 0.507 219 N N 0.826 119.849 118.700 0.537 0.000 2.431 219 N HA 0.284 5.006 4.740 -0.030 0.000 0.289 219 N C 1.215 176.858 175.510 0.221 0.000 1.277 219 N CA -0.506 52.770 53.050 0.376 0.000 0.972 219 N CB 0.568 39.153 38.487 0.162 0.000 1.143 219 N HN 0.369 nan 8.380 nan 0.000 0.578 220 R N -0.201 120.049 120.500 -0.417 0.000 2.097 220 R HA -0.202 4.119 4.340 -0.030 0.000 0.236 220 R C 1.816 178.009 176.300 -0.177 0.000 1.135 220 R CA 1.901 57.542 56.100 -0.764 0.000 0.934 220 R CB -0.324 29.428 30.300 -0.913 0.000 0.846 220 R HN 0.732 nan 8.270 nan 0.000 0.431 221 K N 0.317 120.649 120.400 -0.114 0.000 2.057 221 K HA -0.204 4.098 4.320 -0.030 0.000 0.207 221 K C 2.044 178.614 176.600 -0.050 0.000 1.049 221 K CA 1.914 58.168 56.287 -0.054 0.000 0.931 221 K CB -0.001 32.468 32.500 -0.052 0.000 0.714 221 K HN 0.374 nan 8.250 nan 0.000 0.440 222 Q N -0.941 118.832 119.800 -0.044 0.000 2.224 222 Q HA -0.157 4.165 4.340 -0.030 0.000 0.203 222 Q C 1.818 177.580 176.000 -0.397 0.000 0.970 222 Q CA 1.282 56.928 55.803 -0.261 0.000 0.865 222 Q CB -0.093 28.515 28.738 -0.217 0.000 0.922 222 Q HN 0.472 nan 8.270 nan 0.000 0.445 223 H N -0.310 118.736 119.070 -0.040 0.000 2.326 223 H HA -0.087 4.451 4.556 -0.030 0.000 0.301 223 H C 2.056 177.405 175.328 0.036 0.000 1.081 223 H CA 1.538 57.700 56.048 0.191 0.000 1.334 223 H CB -0.005 30.029 29.762 0.454 0.000 1.385 223 H HN -0.017 nan 8.280 nan 0.000 0.504 224 V N 0.407 120.418 119.914 0.161 0.000 2.295 224 V HA -0.252 3.849 4.120 -0.030 0.000 0.246 224 V C 2.572 178.658 176.094 -0.012 0.000 1.049 224 V CA 1.730 64.093 62.300 0.105 0.000 1.024 224 V CB -1.086 30.794 31.823 0.095 0.000 0.648 224 V HN 0.566 nan 8.190 nan 0.000 0.447 225 A N 0.556 123.314 122.820 -0.104 0.000 1.930 225 A HA -0.051 4.250 4.320 -0.030 0.000 0.217 225 A C 2.396 179.843 177.584 -0.228 0.000 1.175 225 A CA 1.880 53.831 52.037 -0.142 0.000 0.627 225 A CB -1.154 17.747 19.000 -0.165 0.000 0.815 225 A HN 0.529 nan 8.150 nan 0.000 0.443 226 G N -0.222 108.288 108.800 -0.482 0.000 2.402 226 G HA2 -0.118 3.824 3.960 -0.030 0.000 0.216 226 G HA3 -0.118 3.824 3.960 -0.030 0.000 0.216 226 G C 1.538 176.321 174.900 -0.194 0.000 1.162 226 G CA 0.974 45.708 45.100 -0.609 0.000 0.777 226 G HN 0.423 nan 8.290 nan 0.000 0.539 227 L N 0.110 121.246 121.223 -0.144 0.000 2.141 227 L HA 0.011 4.332 4.340 -0.030 0.000 0.209 227 L C 2.767 179.615 176.870 -0.036 0.000 1.094 227 L CA 1.313 56.055 54.840 -0.163 0.000 0.763 227 L CB -0.245 41.685 42.059 -0.216 0.000 0.908 227 L HN 0.215 nan 8.230 nan 0.000 0.437 228 K N 0.437 120.847 120.400 0.017 0.000 2.057 228 K HA -0.175 4.126 4.320 -0.030 0.000 0.207 228 K C 2.146 178.803 176.600 0.096 0.000 1.049 228 K CA 1.305 57.642 56.287 0.085 0.000 0.931 228 K CB -0.054 32.485 32.500 0.065 0.000 0.714 228 K HN 0.257 nan 8.250 nan 0.000 0.440 229 A N 1.251 124.101 122.820 0.050 0.000 1.873 229 A HA -0.097 4.205 4.320 -0.030 0.000 0.215 229 A C 2.101 179.772 177.584 0.145 0.000 1.186 229 A CA 1.166 53.250 52.037 0.078 0.000 0.616 229 A CB -0.623 18.395 19.000 0.029 0.000 0.823 229 A HN 0.318 nan 8.150 nan 0.000 0.442 230 L N -0.700 120.588 121.223 0.107 0.000 2.127 230 L HA -0.255 4.066 4.340 -0.030 0.000 0.211 230 L C 2.871 179.978 176.870 0.395 0.000 1.089 230 L CA 1.771 56.737 54.840 0.211 0.000 0.757 230 L CB -0.393 41.691 42.059 0.041 0.000 0.899 230 L HN 0.616 nan 8.230 nan 0.000 0.434 231 Q N 0.079 120.083 119.800 0.340 0.000 2.046 231 Q HA -0.270 4.052 4.340 -0.030 0.000 0.200 231 Q C 1.832 177.977 176.000 0.242 0.000 0.975 231 Q CA 2.103 58.187 55.803 0.468 0.000 0.836 231 Q CB 0.018 29.062 28.738 0.510 0.000 0.896 231 Q HN 0.413 nan 8.270 nan 0.000 0.428 232 D N -0.666 119.867 120.400 0.221 0.000 2.117 232 D HA -0.191 4.431 4.640 -0.030 0.000 0.197 232 D C 1.450 177.867 176.300 0.194 0.000 0.987 232 D CA 1.347 55.445 54.000 0.164 0.000 0.829 232 D CB -0.349 40.543 40.800 0.153 0.000 0.961 232 D HN 0.468 nan 8.370 nan 0.000 0.460 233 W N 1.110 122.457 121.300 0.077 0.000 2.381 233 W HA -0.007 4.635 4.660 -0.031 0.000 0.301 233 W C 2.231 178.811 176.519 0.102 0.000 1.205 233 W CA 2.225 59.621 57.345 0.086 0.000 1.285 233 W CB -0.544 28.974 29.460 0.097 0.000 1.133 233 W HN 0.037 nan 8.180 nan 0.000 0.521 234 A N -0.028 122.911 122.820 0.197 0.000 1.902 234 A HA -0.256 4.046 4.320 -0.030 0.000 0.217 234 A C 1.892 179.360 177.584 -0.194 0.000 1.181 234 A CA 2.059 54.074 52.037 -0.037 0.000 0.623 234 A CB -1.094 17.840 19.000 -0.109 0.000 0.818 234 A HN 0.467 nan 8.150 nan 0.000 0.443 235 Q N 0.159 119.854 119.800 -0.174 0.000 2.079 235 Q HA -0.145 4.177 4.340 -0.030 0.000 0.200 235 Q C 1.349 177.276 176.000 -0.122 0.000 0.974 235 Q CA 2.480 58.180 55.803 -0.172 0.000 0.840 235 Q CB -0.288 28.374 28.738 -0.126 0.000 0.898 235 Q HN 0.768 nan 8.270 nan 0.000 0.430 236 N N -2.421 116.221 118.700 -0.098 0.000 2.397 236 N HA 0.122 4.844 4.740 -0.030 0.000 0.190 236 N C 0.775 176.211 175.510 -0.123 0.000 1.099 236 N CA 0.854 53.855 53.050 -0.082 0.000 0.876 236 N CB 0.730 39.202 38.487 -0.025 0.000 1.143 236 N HN 0.075 nan 8.380 nan 0.000 0.468 237 T N 0.084 114.495 114.554 -0.239 0.000 3.071 237 T HA 0.175 4.507 4.350 -0.030 0.000 0.239 237 T C 0.646 175.026 174.700 -0.535 0.000 0.997 237 T CA -0.326 61.580 62.100 -0.324 0.000 1.134 237 T CB 0.163 68.897 68.868 -0.224 0.000 0.928 237 T HN 0.063 nan 8.240 nan 0.000 0.453 238 M N 3.838 122.763 119.600 -1.126 0.000 2.366 238 M HA -0.001 4.460 4.480 -0.030 0.000 0.414 238 M C -2.518 173.600 176.300 -0.303 0.000 1.578 238 M CA -0.794 53.865 55.300 -1.069 0.000 0.892 238 M CB 0.197 32.059 32.600 -1.230 0.000 2.082 238 M HN -0.082 nan 8.290 nan 0.000 0.498 239 P HA 0.000 nan 4.420 nan 0.000 0.267 239 P C -0.300 177.118 177.300 0.196 0.000 1.200 239 P CA -0.119 63.023 63.100 0.069 0.000 0.772 239 P CB 0.574 32.366 31.700 0.154 0.000 0.855 240 R N 2.918 123.489 120.500 0.118 0.000 2.103 240 R HA -0.213 4.108 4.340 -0.030 0.000 0.242 240 R C 1.223 177.577 176.300 0.091 0.000 1.142 240 R CA 2.046 58.174 56.100 0.046 0.000 0.960 240 R CB -1.055 29.183 30.300 -0.103 0.000 0.858 240 R HN 0.391 nan 8.270 nan 0.000 0.439 241 E N -0.373 119.877 120.200 0.083 0.000 2.478 241 E HA 0.028 4.359 4.350 -0.030 0.000 0.198 241 E C -0.340 176.474 176.600 0.356 0.000 1.046 241 E CA 0.349 56.793 56.400 0.073 0.000 0.870 241 E CB -0.100 29.593 29.700 -0.013 0.000 0.818 241 E HN 0.199 nan 8.360 nan 0.000 0.527 242 L N 0.293 121.754 121.223 0.396 0.000 2.334 242 L HA 0.464 4.786 4.340 -0.030 0.000 0.276 242 L C -0.388 176.591 176.870 0.181 0.000 1.014 242 L CA -0.637 54.451 54.840 0.413 0.000 0.815 242 L CB 1.708 43.955 42.059 0.314 0.000 1.268 242 L HN -0.055 nan 8.230 nan 0.000 0.428 243 S N 5.010 120.883 115.700 0.289 0.000 2.600 243 S HA 0.903 5.354 4.470 -0.030 0.000 0.300 243 S C -0.601 174.152 174.600 0.255 0.000 1.087 243 S CA -0.790 57.549 58.200 0.232 0.000 0.965 243 S CB 1.727 65.158 63.200 0.385 0.000 1.089 243 S HN 0.874 nan 8.310 nan 0.000 0.496 244 M N 1.805 121.510 119.600 0.176 0.000 2.490 244 M HA 0.497 4.959 4.480 -0.030 0.000 0.286 244 M C -2.098 174.249 176.300 0.078 0.000 1.185 244 M CA -0.396 54.927 55.300 0.039 0.000 0.912 244 M CB 2.070 34.453 32.600 -0.361 0.000 1.744 244 M HN 1.127 nan 8.290 nan 0.000 0.494 245 R N 3.577 124.168 120.500 0.153 0.000 2.707 245 R HA 0.764 5.085 4.340 -0.030 0.000 0.272 245 R C -2.178 174.255 176.300 0.221 0.000 1.011 245 R CA -1.043 55.238 56.100 0.301 0.000 0.893 245 R CB 1.514 32.007 30.300 0.321 0.000 1.233 245 R HN 0.694 nan 8.270 nan 0.000 0.464 246 L N 1.898 123.293 121.223 0.285 0.000 2.282 246 L HA 0.435 4.757 4.340 -0.030 0.000 0.288 246 L C -0.031 176.986 176.870 0.245 0.000 1.033 246 L CA -0.853 54.125 54.840 0.229 0.000 0.807 246 L CB 1.719 43.873 42.059 0.158 0.000 1.209 246 L HN 0.567 nan 8.230 nan 0.000 0.423 247 E N 4.649 124.959 120.200 0.184 0.000 2.130 247 E HA 0.397 4.729 4.350 -0.030 0.000 0.284 247 E C -0.751 175.955 176.600 0.177 0.000 1.018 247 E CA -0.474 56.008 56.400 0.137 0.000 0.817 247 E CB 2.067 31.787 29.700 0.032 0.000 1.078 247 E HN 0.295 nan 8.360 nan 0.000 0.396 248 I N 3.331 124.059 120.570 0.264 0.000 2.465 248 I HA 0.277 4.429 4.170 -0.030 0.000 0.291 248 I C 0.075 176.307 176.117 0.191 0.000 1.014 248 I CA -0.949 60.540 61.300 0.316 0.000 1.093 248 I CB 1.174 39.499 38.000 0.540 0.000 1.267 248 I HN 0.485 nan 8.210 nan 0.000 0.431 249 N N 3.406 122.096 118.700 -0.017 0.000 3.204 249 N HA 0.566 5.288 4.740 -0.030 0.000 0.285 249 N C 0.435 175.684 175.510 -0.435 0.000 1.536 249 N CA -0.433 52.282 53.050 -0.557 0.000 0.832 249 N CB 0.622 38.881 38.487 -0.381 0.000 1.645 249 N HN 0.366 nan 8.380 nan 0.000 0.586 250 A N -0.580 121.876 122.820 -0.606 0.000 1.978 250 A HA -0.142 4.159 4.320 -0.030 0.000 0.220 250 A C 0.674 178.213 177.584 -0.074 0.000 1.170 250 A CA 1.885 53.871 52.037 -0.085 0.000 0.636 250 A CB -0.948 18.044 19.000 -0.013 0.000 0.810 250 A HN 0.712 nan 8.150 nan 0.000 0.448 251 N N -1.698 116.950 118.700 -0.085 0.000 2.238 251 N HA 0.539 5.261 4.740 -0.030 0.000 0.235 251 N C -0.403 175.112 175.510 0.008 0.000 1.209 251 N CA 0.768 53.797 53.050 -0.036 0.000 0.879 251 N CB 1.221 39.690 38.487 -0.030 0.000 1.136 251 N HN 0.523 nan 8.380 nan 0.000 0.517 252 A N 0.122 122.962 122.820 0.033 0.000 2.601 252 A HA 0.736 5.038 4.320 -0.030 0.000 0.291 252 A C -2.044 175.611 177.584 0.119 0.000 1.075 252 A CA -0.622 51.447 52.037 0.054 0.000 0.671 252 A CB 1.096 20.087 19.000 -0.016 0.000 1.277 252 A HN 0.116 nan 8.150 nan 0.000 0.417 253 L N 1.658 122.911 121.223 0.050 0.000 2.596 253 L HA 0.539 4.861 4.340 -0.030 0.000 0.265 253 L C -1.777 175.052 176.870 -0.069 0.000 0.962 253 L CA -0.482 54.390 54.840 0.054 0.000 0.891 253 L CB 1.482 43.551 42.059 0.018 0.000 1.248 253 L HN 0.777 nan 8.230 nan 0.000 0.410 254 N N 3.434 122.150 118.700 0.026 0.000 2.265 254 N HA 0.542 5.264 4.740 -0.030 0.000 0.300 254 N C -1.730 173.916 175.510 0.228 0.000 1.148 254 N CA -0.406 52.640 53.050 -0.007 0.000 0.772 254 N CB 1.808 40.261 38.487 -0.056 0.000 1.434 254 N HN 0.348 nan 8.380 nan 0.000 0.481 255 W N 0.952 122.179 121.300 -0.122 0.000 2.551 255 W HA 0.481 5.123 4.660 -0.030 0.000 0.330 255 W C 0.548 177.000 176.519 -0.111 0.000 1.063 255 W CA -0.752 56.550 57.345 -0.071 0.000 1.222 255 W CB 0.074 29.514 29.460 -0.034 0.000 1.349 255 W HN 0.517 nan 8.180 nan 0.000 0.536 256 E N 1.050 121.265 120.200 0.025 0.000 2.412 256 E HA 0.825 5.157 4.350 -0.030 0.000 0.279 256 E C -0.355 175.894 176.600 -0.585 0.000 0.984 256 E CA -1.017 55.134 56.400 -0.415 0.000 0.788 256 E CB 2.277 31.873 29.700 -0.174 0.000 1.277 256 E HN 0.548 nan 8.360 nan 0.000 0.455 257 G N 0.885 108.967 108.800 -1.196 0.000 2.323 257 G HA2 0.276 4.218 3.960 -0.030 0.000 0.291 257 G HA3 0.276 4.218 3.960 -0.030 0.000 0.291 257 G C -1.804 172.712 174.900 -0.641 0.000 1.278 257 G CA -0.872 43.690 45.100 -0.897 0.000 0.860 257 G HN 0.437 nan 8.290 nan 0.000 0.504 258 N N -0.828 117.771 118.700 -0.168 0.000 2.272 258 N HA 0.755 5.476 4.740 -0.030 0.000 0.305 258 N C -1.793 173.920 175.510 0.339 0.000 1.103 258 N CA -0.443 52.633 53.050 0.042 0.000 0.791 258 N CB 2.231 40.668 38.487 -0.083 0.000 1.356 258 N HN 0.456 nan 8.380 nan 0.000 0.486 259 F N 1.275 121.283 119.950 0.097 0.000 2.518 259 F HA 0.498 5.007 4.527 -0.031 0.000 0.323 259 F C -1.055 174.776 175.800 0.052 0.000 1.129 259 F CA -1.341 56.747 58.000 0.147 0.000 0.920 259 F CB 0.604 39.666 39.000 0.103 0.000 1.160 259 F HN 0.374 nan 8.300 nan 0.000 0.440 260 F N 5.621 125.257 119.950 -0.524 0.000 2.652 260 F HA 0.546 5.055 4.527 -0.031 0.000 0.352 260 F C 0.873 176.162 175.800 -0.852 0.000 1.259 260 F CA 0.459 58.188 58.000 -0.451 0.000 1.249 260 F CB -0.139 38.698 39.000 -0.271 0.000 1.628 260 F HN 0.687 nan 8.300 nan 0.000 0.654 261 G N 1.571 109.971 108.800 -0.666 0.000 2.325 261 G HA2 0.184 4.126 3.960 -0.030 0.000 0.295 261 G HA3 0.184 4.126 3.960 -0.030 0.000 0.295 261 G C -1.727 173.202 174.900 0.047 0.000 1.274 261 G CA -1.199 43.648 45.100 -0.423 0.000 0.857 261 G HN 0.383 nan 8.290 nan 0.000 0.499 262 N N -0.639 118.205 118.700 0.241 0.000 2.476 262 N HA 0.618 5.339 4.740 -0.030 0.000 0.276 262 N C 1.283 176.946 175.510 0.255 0.000 1.204 262 N CA 0.308 53.485 53.050 0.211 0.000 0.974 262 N CB 1.592 40.154 38.487 0.124 0.000 1.204 262 N HN 0.971 nan 8.380 nan 0.000 0.543 263 A N -0.004 122.894 122.820 0.129 0.000 2.015 263 A HA -0.126 4.176 4.320 -0.030 0.000 0.219 263 A C 1.788 179.380 177.584 0.014 0.000 1.163 263 A CA 1.085 53.158 52.037 0.059 0.000 0.646 263 A CB -0.668 18.349 19.000 0.028 0.000 0.806 263 A HN 0.746 nan 8.150 nan 0.000 0.448 264 K N -0.213 120.208 120.400 0.037 0.000 2.026 264 K HA -0.131 4.171 4.320 -0.030 0.000 0.208 264 K C 1.370 177.971 176.600 0.002 0.000 1.048 264 K CA 1.479 57.775 56.287 0.015 0.000 0.929 264 K CB -0.212 32.305 32.500 0.029 0.000 0.713 264 K HN 0.370 nan 8.250 nan 0.000 0.439 265 D N 0.894 121.326 120.400 0.053 0.000 2.178 265 D HA -0.122 4.500 4.640 -0.030 0.000 0.202 265 D C 1.855 178.044 176.300 -0.186 0.000 0.974 265 D CA 0.666 54.688 54.000 0.036 0.000 0.841 265 D CB -0.091 40.848 40.800 0.232 0.000 0.953 265 D HN 0.010 nan 8.370 nan 0.000 0.478 266 L N 1.854 122.876 121.223 -0.334 0.000 2.056 266 L HA -0.171 4.150 4.340 -0.030 0.000 0.207 266 L C 2.168 178.816 176.870 -0.370 0.000 1.078 266 L CA 1.786 56.234 54.840 -0.654 0.000 0.749 266 L CB -0.533 41.193 42.059 -0.556 0.000 0.901 266 L HN -0.018 nan 8.230 nan 0.000 0.433 267 K N -0.768 119.503 120.400 -0.216 0.000 2.103 267 K HA -0.211 4.091 4.320 -0.030 0.000 0.207 267 K C 1.939 178.459 176.600 -0.134 0.000 1.048 267 K CA 1.740 57.931 56.287 -0.160 0.000 0.930 267 K CB -0.516 31.923 32.500 -0.102 0.000 0.716 267 K HN 0.282 nan 8.250 nan 0.000 0.444 268 K N 0.487 120.820 120.400 -0.112 0.000 2.288 268 K HA 0.034 4.335 4.320 -0.030 0.000 0.201 268 K C 1.977 178.539 176.600 -0.063 0.000 1.048 268 K CA 0.970 57.217 56.287 -0.068 0.000 0.956 268 K CB -0.038 32.441 32.500 -0.035 0.000 0.746 268 K HN 0.238 nan 8.250 nan 0.000 0.461 269 I N 0.496 120.996 120.570 -0.118 0.000 2.585 269 I HA -0.176 3.975 4.170 -0.030 0.000 0.254 269 I C 1.914 177.998 176.117 -0.055 0.000 1.129 269 I CA 0.771 62.037 61.300 -0.057 0.000 1.455 269 I CB 0.033 37.949 38.000 -0.140 0.000 1.111 269 I HN 0.056 nan 8.210 nan 0.000 0.433 270 L N 0.081 121.208 121.223 -0.161 0.000 2.179 270 L HA -0.148 4.173 4.340 -0.030 0.000 0.208 270 L C 2.593 179.385 176.870 -0.131 0.000 1.096 270 L CA 0.920 55.654 54.840 -0.176 0.000 0.779 270 L CB -0.553 41.361 42.059 -0.242 0.000 0.922 270 L HN 0.316 nan 8.230 nan 0.000 0.443 271 Q N 0.658 120.394 119.800 -0.107 0.000 2.045 271 Q HA -0.228 4.094 4.340 -0.030 0.000 0.206 271 Q C -0.435 175.533 176.000 -0.055 0.000 0.991 271 Q CA 2.370 58.126 55.803 -0.077 0.000 0.851 271 Q CB -0.783 27.920 28.738 -0.059 0.000 0.911 271 Q HN 0.296 nan 8.270 nan 0.000 0.418 272 P HA -0.167 nan 4.420 nan 0.000 0.215 272 P C 1.364 178.630 177.300 -0.057 0.000 1.157 272 P CA 1.201 64.290 63.100 -0.018 0.000 0.868 272 P CB -0.202 31.515 31.700 0.029 0.000 0.788 273 I N -1.907 118.557 120.570 -0.176 0.000 2.439 273 I HA -0.179 3.972 4.170 -0.030 0.000 0.251 273 I C 1.891 177.991 176.117 -0.029 0.000 1.139 273 I CA 1.392 62.498 61.300 -0.322 0.000 1.438 273 I CB -0.161 37.197 38.000 -1.069 0.000 1.085 273 I HN -0.104 nan 8.210 nan 0.000 0.427 274 M N 0.476 120.101 119.600 0.042 0.000 2.159 274 M HA -0.211 4.251 4.480 -0.030 0.000 0.263 274 M C 2.132 178.488 176.300 0.093 0.000 1.063 274 M CA 1.805 57.172 55.300 0.113 0.000 1.110 274 M CB -0.208 32.343 32.600 -0.082 0.000 1.374 274 M HN 0.112 nan 8.290 nan 0.000 0.411 275 K N 0.188 120.609 120.400 0.034 0.000 2.031 275 K HA -0.085 4.217 4.320 -0.030 0.000 0.205 275 K C 1.914 178.540 176.600 0.043 0.000 1.049 275 K CA 1.043 57.350 56.287 0.032 0.000 0.939 275 K CB -0.131 32.376 32.500 0.012 0.000 0.717 275 K HN 0.280 nan 8.250 nan 0.000 0.438 276 K N 0.632 121.051 120.400 0.032 0.000 2.209 276 K HA -0.055 4.247 4.320 -0.030 0.000 0.204 276 K C 1.873 178.496 176.600 0.039 0.000 1.048 276 K CA 1.006 57.312 56.287 0.032 0.000 0.940 276 K CB -0.011 32.507 32.500 0.029 0.000 0.729 276 K HN 0.114 nan 8.250 nan 0.000 0.451 277 A N 0.369 123.243 122.820 0.090 0.000 2.235 277 A HA 0.146 4.447 4.320 -0.030 0.000 0.208 277 A C 1.274 178.875 177.584 0.028 0.000 1.172 277 A CA 0.917 53.025 52.037 0.118 0.000 0.786 277 A CB -0.219 19.034 19.000 0.421 0.000 0.804 277 A HN 0.410 nan 8.150 nan 0.000 0.479 278 G N -2.658 106.169 108.800 0.044 0.000 2.134 278 G HA2 0.237 4.178 3.960 -0.030 0.000 0.209 278 G HA3 0.237 4.178 3.960 -0.030 0.000 0.209 278 G C 1.420 176.374 174.900 0.090 0.000 0.993 278 G CA 0.427 45.529 45.100 0.003 0.000 0.669 278 G HN 2.151 nan 8.290 nan 0.000 0.519 279 G N 0.724 109.615 108.800 0.152 0.000 2.566 279 G HA2 0.015 3.957 3.960 -0.030 0.000 0.280 279 G HA3 0.015 3.957 3.960 -0.030 0.000 0.280 279 G C 0.676 175.742 174.900 0.277 0.000 1.225 279 G CA 0.720 45.909 45.100 0.147 0.000 0.966 279 G HN 1.593 nan 8.290 nan 0.000 0.560 280 K N -1.309 119.203 120.400 0.186 0.000 3.071 280 K HA -0.154 4.148 4.320 -0.030 0.000 0.265 280 K C 0.522 177.172 176.600 0.084 0.000 1.060 280 K CA 1.933 58.349 56.287 0.216 0.000 0.767 280 K CB -2.247 30.510 32.500 0.429 0.000 1.241 280 K HN 2.125 nan 8.250 nan 0.000 0.486 281 S N -2.386 113.283 115.700 -0.051 0.000 2.607 281 S HA 0.763 5.215 4.470 -0.030 0.000 0.273 281 S C -0.540 173.904 174.600 -0.259 0.000 1.148 281 S CA -0.152 57.877 58.200 -0.284 0.000 0.833 281 S CB 3.393 66.309 63.200 -0.473 0.000 1.130 281 S HN 0.204 nan 8.310 nan 0.000 0.470 282 T N 0.415 114.774 114.554 -0.325 0.000 2.885 282 T HA 0.512 4.844 4.350 -0.030 0.000 0.322 282 T C -1.503 173.035 174.700 -0.270 0.000 1.387 282 T CA -0.780 61.173 62.100 -0.245 0.000 1.041 282 T CB 0.869 69.636 68.868 -0.168 0.000 1.287 282 T HN 0.702 nan 8.240 nan 0.000 0.491 283 I N 4.178 124.624 120.570 -0.208 0.000 2.379 283 I HA 0.186 4.338 4.170 -0.030 0.000 0.290 283 I C 1.430 177.468 176.117 -0.132 0.000 1.063 283 I CA -0.133 61.066 61.300 -0.169 0.000 1.351 283 I CB 1.401 39.324 38.000 -0.128 0.000 1.410 283 I HN 0.784 nan 8.210 nan 0.000 0.505 284 S N 4.759 120.380 115.700 -0.132 0.000 2.511 284 S HA 0.239 4.691 4.470 -0.030 0.000 0.214 284 S C 0.448 174.993 174.600 -0.093 0.000 0.997 284 S CA -0.226 57.906 58.200 -0.113 0.000 0.908 284 S CB 0.206 63.329 63.200 -0.128 0.000 0.803 284 S HN 0.595 nan 8.310 nan 0.000 0.504 285 K N 0.490 120.844 120.400 -0.077 0.000 2.525 285 K HA 0.618 4.920 4.320 -0.030 0.000 0.254 285 K C -2.232 174.352 176.600 -0.028 0.000 0.934 285 K CA -0.614 55.630 56.287 -0.072 0.000 0.802 285 K CB 2.300 34.739 32.500 -0.102 0.000 1.295 285 K HN 0.107 nan 8.250 nan 0.000 0.433 286 L N 2.778 123.981 121.223 -0.033 0.000 2.752 286 L HA 0.380 4.702 4.340 -0.030 0.000 0.257 286 L C -2.070 174.787 176.870 -0.022 0.000 0.968 286 L CA -0.503 54.336 54.840 -0.002 0.000 0.953 286 L CB 1.781 43.832 42.059 -0.013 0.000 1.286 286 L HN 0.433 nan 8.230 nan 0.000 0.443 287 V N 4.208 124.108 119.914 -0.023 0.000 2.686 287 V HA 0.611 4.713 4.120 -0.030 0.000 0.306 287 V C -0.713 175.368 176.094 -0.023 0.000 1.065 287 V CA -0.207 62.070 62.300 -0.038 0.000 0.894 287 V CB 2.273 34.050 31.823 -0.078 0.000 1.004 287 V HN 0.763 nan 8.190 nan 0.000 0.424 288 E N 3.803 123.996 120.200 -0.011 0.000 2.259 288 E HA 0.574 4.906 4.350 -0.030 0.000 0.281 288 E C -0.321 176.269 176.600 -0.018 0.000 1.027 288 E CA -0.100 56.301 56.400 0.001 0.000 0.838 288 E CB 1.954 31.663 29.700 0.015 0.000 1.066 288 E HN 0.822 nan 8.360 nan 0.000 0.401 289 T N 1.348 115.890 114.554 -0.021 0.000 2.612 289 T HA 0.226 4.558 4.350 -0.030 0.000 0.296 289 T C -1.626 173.076 174.700 0.004 0.000 1.148 289 T CA -0.603 61.483 62.100 -0.023 0.000 1.077 289 T CB 1.047 69.876 68.868 -0.064 0.000 1.591 289 T HN 0.569 nan 8.240 nan 0.000 0.479 290 D N -0.933 119.485 120.400 0.030 0.000 2.666 290 D HA 0.263 4.885 4.640 -0.030 0.000 0.252 290 D C 1.140 177.528 176.300 0.148 0.000 1.143 290 D CA -0.808 53.250 54.000 0.098 0.000 1.096 290 D CB -0.212 40.658 40.800 0.118 0.000 1.260 290 D HN 0.660 nan 8.370 nan 0.000 0.633 291 W N -0.624 120.676 121.300 -0.000 0.000 2.335 291 W HA -0.268 4.374 4.660 -0.031 0.000 0.311 291 W C 1.749 178.290 176.519 0.037 0.000 1.213 291 W CA 1.130 58.479 57.345 0.006 0.000 1.274 291 W CB -0.272 29.201 29.460 0.020 0.000 1.148 291 W HN 0.453 nan 8.180 nan 0.000 0.498 292 Y N 1.178 121.508 120.300 0.050 0.000 2.224 292 Y HA -0.134 4.398 4.550 -0.030 0.000 0.289 292 Y C 2.489 178.307 175.900 -0.135 0.000 1.146 292 Y CA 2.519 60.581 58.100 -0.063 0.000 1.182 292 Y CB -0.931 37.520 38.460 -0.014 0.000 0.983 292 Y HN -0.096 nan 8.280 nan 0.000 0.524 293 G N -0.265 108.495 108.800 -0.067 0.000 2.421 293 G HA2 -0.324 3.617 3.960 -0.030 0.000 0.216 293 G HA3 -0.324 3.617 3.960 -0.030 0.000 0.216 293 G C 1.373 176.094 174.900 -0.298 0.000 1.171 293 G CA 1.035 46.023 45.100 -0.187 0.000 0.775 293 G HN 0.573 nan 8.290 nan 0.000 0.543 294 Q N 0.435 120.065 119.800 -0.284 0.000 2.119 294 Q HA 0.050 4.372 4.340 -0.030 0.000 0.201 294 Q C 2.273 178.077 176.000 -0.328 0.000 0.972 294 Q CA 1.318 56.933 55.803 -0.313 0.000 0.847 294 Q CB -0.622 27.944 28.738 -0.288 0.000 0.903 294 Q HN 0.488 nan 8.270 nan 0.000 0.433 295 I N 0.887 121.199 120.570 -0.430 0.000 2.163 295 I HA -0.276 3.875 4.170 -0.030 0.000 0.243 295 I C 1.095 177.008 176.117 -0.341 0.000 1.085 295 I CA 1.567 62.649 61.300 -0.362 0.000 1.347 295 I CB -0.383 37.374 38.000 -0.405 0.000 1.044 295 I HN 0.322 nan 8.210 nan 0.000 0.408 296 N N -0.263 118.159 118.700 -0.465 0.000 2.571 296 N HA -0.068 4.654 4.740 -0.030 0.000 0.189 296 N C 1.204 176.441 175.510 -0.455 0.000 1.154 296 N CA 0.634 53.410 53.050 -0.457 0.000 0.907 296 N CB 0.076 38.237 38.487 -0.543 0.000 0.977 296 N HN 0.232 nan 8.380 nan 0.000 0.449 297 T N -1.148 113.070 114.554 -0.560 0.000 3.057 297 T HA 0.060 4.392 4.350 -0.030 0.000 0.254 297 T C -0.106 173.955 174.700 -1.064 0.000 1.094 297 T CA 0.645 62.252 62.100 -0.822 0.000 1.088 297 T CB 0.048 68.278 68.868 -1.064 0.000 0.934 297 T HN 0.256 nan 8.240 nan 0.000 0.497 298 Y N 0.475 120.502 120.300 -0.456 0.000 2.672 298 Y HA 0.490 5.022 4.550 -0.030 0.000 0.272 298 Y C 1.097 176.581 175.900 -0.693 0.000 1.055 298 Y CA -0.620 57.078 58.100 -0.669 0.000 1.151 298 Y CB -0.292 38.032 38.460 -0.227 0.000 1.190 298 Y HN 0.057 nan 8.280 nan 0.000 0.574 299 L N -1.314 119.623 121.223 -0.478 0.000 2.307 299 L HA -0.012 4.310 4.340 -0.030 0.000 0.211 299 L C 0.167 176.964 176.870 -0.123 0.000 1.099 299 L CA 0.328 55.024 54.840 -0.239 0.000 0.816 299 L CB -0.258 41.688 42.059 -0.188 0.000 0.952 299 L HN 0.314 nan 8.230 nan 0.000 0.455 300 Y N 0.466 120.733 120.300 -0.055 0.000 3.168 300 Y HA -0.204 4.328 4.550 -0.029 0.000 0.207 300 Y C 1.434 177.314 175.900 -0.034 0.000 1.280 300 Y CA 0.602 58.669 58.100 -0.055 0.000 1.235 300 Y CB -2.357 36.068 38.460 -0.059 0.000 1.370 300 Y HN 0.369 nan 8.280 nan 0.000 0.537 301 G N -2.012 106.806 108.800 0.030 0.000 2.205 301 G HA2 -0.061 3.881 3.960 -0.030 0.000 0.261 301 G HA3 -0.061 3.881 3.960 -0.030 0.000 0.261 301 G C 0.522 175.447 174.900 0.042 0.000 0.980 301 G CA 0.083 45.201 45.100 0.030 0.000 0.632 301 G HN 1.606 nan 8.290 nan 0.000 0.533 302 A N 0.294 123.146 122.820 0.052 0.000 2.371 302 A HA 0.535 4.837 4.320 -0.030 0.000 0.257 302 A C 0.275 177.871 177.584 0.020 0.000 1.089 302 A CA 0.041 52.116 52.037 0.064 0.000 0.794 302 A CB 0.354 19.398 19.000 0.073 0.000 1.029 302 A HN 0.280 nan 8.150 nan 0.000 0.488 303 D N 1.200 121.624 120.400 0.041 0.000 2.389 303 D HA 0.111 4.733 4.640 -0.030 0.000 0.247 303 D C 1.081 177.372 176.300 -0.015 0.000 1.128 303 D CA -0.208 53.800 54.000 0.014 0.000 0.884 303 D CB 1.373 42.194 40.800 0.035 0.000 1.194 303 D HN 0.406 nan 8.370 nan 0.000 0.441 304 L N 3.260 124.462 121.223 -0.034 0.000 2.072 304 L HA -0.053 4.269 4.340 -0.030 0.000 0.205 304 L C 0.644 177.495 176.870 -0.031 0.000 1.079 304 L CA 1.485 56.294 54.840 -0.051 0.000 0.752 304 L CB -0.355 41.668 42.059 -0.059 0.000 0.906 304 L HN 0.218 nan 8.230 nan 0.000 0.436 305 N N 0.516 119.212 118.700 -0.007 0.000 2.645 305 N HA 0.292 5.014 4.740 -0.030 0.000 0.233 305 N C -1.306 174.184 175.510 -0.033 0.000 1.058 305 N CA -0.074 52.986 53.050 0.015 0.000 0.942 305 N CB -0.179 38.333 38.487 0.041 0.000 1.210 305 N HN 0.223 nan 8.380 nan 0.000 0.512 306 I N 1.741 122.264 120.570 -0.079 0.000 2.433 306 I HA 0.330 4.482 4.170 -0.030 0.000 0.292 306 I C 1.057 176.991 176.117 -0.305 0.000 1.001 306 I CA -0.446 60.758 61.300 -0.160 0.000 1.119 306 I CB 1.990 39.889 38.000 -0.168 0.000 1.289 306 I HN 0.480 nan 8.210 nan 0.000 0.438 307 T N 1.668 115.966 114.554 -0.428 0.000 2.995 307 T HA 0.093 4.425 4.350 -0.030 0.000 0.170 307 T C 0.872 175.368 174.700 -0.340 0.000 0.844 307 T CA 0.131 61.833 62.100 -0.664 0.000 1.137 307 T CB -0.358 67.776 68.868 -1.223 0.000 2.193 307 T HN 0.517 nan 8.240 nan 0.000 0.384 308 Y N 0.412 120.601 120.300 -0.186 0.000 2.467 308 Y HA 0.545 5.077 4.550 -0.031 0.000 0.250 308 Y C 0.316 176.255 175.900 0.066 0.000 1.155 308 Y CA -1.397 56.697 58.100 -0.009 0.000 1.249 308 Y CB -0.948 37.544 38.460 0.053 0.000 1.146 308 Y HN 0.214 nan 8.280 nan 0.000 0.524 309 N N 1.305 119.959 118.700 -0.077 0.000 3.105 309 N HA 0.102 4.824 4.740 -0.030 0.000 0.256 309 N C -1.880 173.727 175.510 0.162 0.000 1.174 309 N CA -0.339 52.747 53.050 0.060 0.000 1.030 309 N CB 0.143 38.600 38.487 -0.051 0.000 1.305 309 N HN 0.212 nan 8.380 nan 0.000 0.509 310 Y N 1.236 121.566 120.300 0.050 0.000 2.326 310 Y HA 0.228 4.759 4.550 -0.031 0.000 0.329 310 Y C -0.780 175.168 175.900 0.080 0.000 0.973 310 Y CA -1.176 56.954 58.100 0.050 0.000 1.162 310 Y CB 1.189 39.673 38.460 0.040 0.000 1.147 310 Y HN 0.222 nan 8.280 nan 0.000 0.456 311 D N 4.288 124.490 120.400 -0.331 0.000 2.940 311 D HA 0.254 4.876 4.640 -0.030 0.000 0.366 311 D C -1.553 174.576 176.300 -0.285 0.000 1.446 311 D CA 0.152 54.052 54.000 -0.166 0.000 0.780 311 D CB 0.341 41.190 40.800 0.081 0.000 1.206 311 D HN 0.203 nan 8.370 nan 0.000 0.454 312 V N 1.314 120.741 119.914 -0.811 0.000 2.539 312 V HA 0.550 4.652 4.120 -0.030 0.000 0.292 312 V C -0.169 175.645 176.094 -0.467 0.000 1.045 312 V CA -0.281 61.775 62.300 -0.406 0.000 0.945 312 V CB 1.485 33.139 31.823 -0.282 0.000 0.993 312 V HN 0.314 nan 8.190 nan 0.000 0.464 313 H N 1.581 120.693 119.070 0.071 0.000 2.985 313 H HA 0.740 5.277 4.556 -0.031 0.000 0.360 313 H C -0.787 174.429 175.328 -0.186 0.000 1.221 313 H CA -0.735 55.236 56.048 -0.128 0.000 1.121 313 H CB 1.887 31.572 29.762 -0.128 0.000 1.854 313 H HN 0.665 nan 8.280 nan 0.000 0.551 314 E N 0.017 119.993 120.200 -0.372 0.000 2.458 314 E HA 0.299 4.630 4.350 -0.030 0.000 0.278 314 E C -1.672 174.752 176.600 -0.293 0.000 1.004 314 E CA -1.013 55.287 56.400 -0.167 0.000 0.823 314 E CB 3.149 32.825 29.700 -0.040 0.000 1.396 314 E HN 0.483 nan 8.360 nan 0.000 0.463 315 Y N 2.066 122.206 120.300 -0.267 0.000 2.322 315 Y HA 0.477 5.008 4.550 -0.032 0.000 0.324 315 Y C -1.621 174.182 175.900 -0.162 0.000 1.027 315 Y CA -0.645 57.209 58.100 -0.411 0.000 1.179 315 Y CB 0.664 38.786 38.460 -0.563 0.000 1.136 315 Y HN 0.525 nan 8.280 nan 0.000 0.449 316 F N 3.594 123.192 119.950 -0.586 0.000 2.779 316 F HA 0.611 5.121 4.527 -0.028 0.000 0.316 316 F C -2.597 172.812 175.800 -0.651 0.000 1.164 316 F CA -1.622 56.030 58.000 -0.581 0.000 0.924 316 F CB 1.261 39.850 39.000 -0.684 0.000 1.348 316 F HN 0.246 nan 8.300 nan 0.000 0.467 317 Y N 1.695 121.654 120.300 -0.569 0.000 2.346 317 Y HA 0.845 5.384 4.550 -0.019 0.000 0.332 317 Y C -1.161 174.592 175.900 -0.247 0.000 0.985 317 Y CA -1.228 56.605 58.100 -0.445 0.000 1.112 317 Y CB 1.354 39.601 38.460 -0.354 0.000 1.170 317 Y HN 1.093 nan 8.280 nan 0.000 0.447 318 A N 5.089 127.475 122.820 -0.723 0.000 2.346 318 A HA 0.819 5.120 4.320 -0.030 0.000 0.313 318 A C -1.187 176.043 177.584 -0.590 0.000 1.140 318 A CA -0.697 50.988 52.037 -0.586 0.000 0.826 318 A CB 1.605 20.422 19.000 -0.304 0.000 1.332 318 A HN 0.778 nan 8.150 nan 0.000 0.457 319 N N -1.525 117.053 118.700 -0.202 0.000 3.020 319 N HA 0.656 5.378 4.740 -0.030 0.000 0.248 319 N C -1.129 174.554 175.510 0.289 0.000 1.480 319 N CA 0.466 53.489 53.050 -0.044 0.000 0.874 319 N CB 2.170 40.507 38.487 -0.251 0.000 1.433 319 N HN 1.112 nan 8.380 nan 0.000 0.530 320 S N -0.128 115.765 115.700 0.322 0.000 2.688 320 S HA 0.853 5.305 4.470 -0.030 0.000 0.275 320 S C -1.800 173.006 174.600 0.344 0.000 1.175 320 S CA -0.658 57.827 58.200 0.476 0.000 0.818 320 S CB 2.084 65.597 63.200 0.522 0.000 1.157 320 S HN 0.610 nan 8.310 nan 0.000 0.482 321 L N 0.494 121.936 121.223 0.365 0.000 2.672 321 L HA 0.754 5.076 4.340 -0.030 0.000 0.256 321 L C -1.110 175.921 176.870 0.268 0.000 0.946 321 L CA 0.329 55.311 54.840 0.237 0.000 0.889 321 L CB 1.811 43.960 42.059 0.150 0.000 1.441 321 L HN 1.285 nan 8.230 nan 0.000 0.418 322 T N 1.465 116.076 114.554 0.095 0.000 2.893 322 T HA 1.044 5.376 4.350 -0.030 0.000 0.291 322 T C -0.568 174.230 174.700 0.164 0.000 1.028 322 T CA -0.036 62.056 62.100 -0.013 0.000 0.995 322 T CB 1.869 70.503 68.868 -0.390 0.000 1.051 322 T HN 1.686 nan 8.240 nan 0.000 0.470 323 A N 2.674 125.626 122.820 0.220 0.000 2.586 323 A HA 0.910 5.211 4.320 -0.030 0.000 0.291 323 A C -3.145 174.550 177.584 0.184 0.000 1.062 323 A CA -1.463 50.726 52.037 0.252 0.000 0.666 323 A CB 1.017 20.255 19.000 0.398 0.000 1.281 323 A HN 0.697 nan 8.150 nan 0.000 0.421 324 P HA 0.304 nan 4.420 nan 0.000 0.317 324 P C -0.357 177.010 177.300 0.111 0.000 1.307 324 P CA -0.674 62.460 63.100 0.058 0.000 0.749 324 P CB 0.594 32.327 31.700 0.056 0.000 1.377 325 R N 0.003 120.531 120.500 0.045 0.000 2.638 325 R HA 0.119 4.441 4.340 -0.030 0.000 0.268 325 R C -0.353 176.090 176.300 0.238 0.000 1.006 325 R CA 0.181 56.360 56.100 0.132 0.000 1.088 325 R CB -0.471 29.872 30.300 0.073 0.000 0.950 325 R HN 0.358 nan 8.270 nan 0.000 0.419 326 L N 2.760 124.193 121.223 0.351 0.000 2.344 326 L HA 0.325 4.647 4.340 -0.030 0.000 0.272 326 L C 0.553 177.552 176.870 0.215 0.000 1.035 326 L CA -0.875 54.138 54.840 0.288 0.000 0.807 326 L CB 1.831 44.100 42.059 0.350 0.000 1.237 326 L HN 0.801 nan 8.230 nan 0.000 0.442 327 S N -1.032 114.766 115.700 0.164 0.000 2.632 327 S HA 0.140 4.592 4.470 -0.030 0.000 0.267 327 S C 0.428 175.113 174.600 0.142 0.000 1.276 327 S CA -0.748 57.531 58.200 0.131 0.000 0.998 327 S CB 1.211 64.472 63.200 0.101 0.000 0.953 327 S HN 0.587 nan 8.310 nan 0.000 0.547 328 D N 0.631 121.102 120.400 0.119 0.000 2.144 328 D HA -0.128 4.494 4.640 -0.030 0.000 0.199 328 D C 1.683 178.056 176.300 0.122 0.000 0.984 328 D CA 1.426 55.497 54.000 0.118 0.000 0.834 328 D CB -0.357 40.497 40.800 0.090 0.000 0.955 328 D HN 0.871 nan 8.370 nan 0.000 0.465 329 E N 0.784 121.047 120.200 0.104 0.000 2.085 329 E HA -0.187 4.144 4.350 -0.030 0.000 0.194 329 E C 1.999 178.672 176.600 0.122 0.000 0.994 329 E CA 1.142 57.601 56.400 0.098 0.000 0.801 329 E CB 0.033 29.778 29.700 0.076 0.000 0.743 329 E HN 0.167 nan 8.360 nan 0.000 0.453 330 A N 1.142 124.039 122.820 0.130 0.000 1.877 330 A HA -0.163 4.139 4.320 -0.030 0.000 0.216 330 A C 2.192 179.907 177.584 0.219 0.000 1.186 330 A CA 1.468 53.591 52.037 0.143 0.000 0.620 330 A CB -0.650 18.425 19.000 0.124 0.000 0.822 330 A HN 0.347 nan 8.150 nan 0.000 0.443 331 I N -0.857 119.860 120.570 0.246 0.000 2.226 331 I HA -0.280 3.872 4.170 -0.030 0.000 0.245 331 I C 2.775 179.103 176.117 0.351 0.000 1.100 331 I CA 1.819 63.319 61.300 0.334 0.000 1.374 331 I CB -0.359 37.811 38.000 0.284 0.000 1.057 331 I HN 0.414 nan 8.210 nan 0.000 0.413 332 Q N 1.391 121.335 119.800 0.241 0.000 2.084 332 Q HA -0.181 4.140 4.340 -0.030 0.000 0.202 332 Q C 2.166 178.298 176.000 0.218 0.000 0.978 332 Q CA 2.307 58.230 55.803 0.200 0.000 0.844 332 Q CB -0.302 28.512 28.738 0.128 0.000 0.898 332 Q HN 0.493 nan 8.270 nan 0.000 0.426 333 A N -0.430 122.517 122.820 0.211 0.000 1.902 333 A HA -0.147 4.154 4.320 -0.030 0.000 0.217 333 A C 2.015 179.756 177.584 0.262 0.000 1.181 333 A CA 1.387 53.537 52.037 0.190 0.000 0.623 333 A CB -1.033 18.051 19.000 0.140 0.000 0.818 333 A HN 0.581 nan 8.150 nan 0.000 0.443 334 F N 0.747 120.822 119.950 0.209 0.000 2.102 334 F HA -0.166 4.342 4.527 -0.032 0.000 0.298 334 F C 2.226 178.295 175.800 0.450 0.000 1.105 334 F CA 2.107 60.304 58.000 0.328 0.000 1.239 334 F CB -0.281 38.938 39.000 0.366 0.000 0.991 334 F HN 0.030 nan 8.300 nan 0.000 0.474 335 V N 0.561 120.812 119.914 0.562 0.000 2.343 335 V HA -0.295 3.807 4.120 -0.030 0.000 0.247 335 V C 2.086 178.392 176.094 0.354 0.000 1.051 335 V CA 2.190 64.783 62.300 0.488 0.000 1.036 335 V CB -0.758 31.339 31.823 0.457 0.000 0.654 335 V HN 0.309 nan 8.190 nan 0.000 0.451 336 D N -1.065 119.473 120.400 0.229 0.000 2.149 336 D HA -0.208 4.414 4.640 -0.030 0.000 0.198 336 D C 1.947 178.309 176.300 0.103 0.000 0.990 336 D CA 1.469 55.559 54.000 0.149 0.000 0.839 336 D CB -0.247 40.609 40.800 0.093 0.000 0.948 336 D HN 0.565 nan 8.370 nan 0.000 0.460 337 Y N 1.653 121.880 120.300 -0.122 0.000 2.224 337 Y HA -0.210 4.320 4.550 -0.033 0.000 0.289 337 Y C 2.383 178.002 175.900 -0.468 0.000 1.146 337 Y CA 1.723 59.582 58.100 -0.401 0.000 1.182 337 Y CB 0.082 38.106 38.460 -0.727 0.000 0.983 337 Y HN -0.157 nan 8.280 nan 0.000 0.524 338 K N -0.675 119.660 120.400 -0.108 0.000 2.057 338 K HA -0.196 4.105 4.320 -0.030 0.000 0.207 338 K C 1.758 178.375 176.600 0.028 0.000 1.049 338 K CA 1.924 58.269 56.287 0.097 0.000 0.931 338 K CB -0.549 32.145 32.500 0.322 0.000 0.714 338 K HN 0.314 nan 8.250 nan 0.000 0.440 339 F N 1.191 121.145 119.950 0.007 0.000 2.293 339 F HA -0.067 4.441 4.527 -0.031 0.000 0.297 339 F C 1.554 177.326 175.800 -0.048 0.000 1.089 339 F CA 1.012 59.013 58.000 0.001 0.000 1.377 339 F CB 0.291 39.285 39.000 -0.011 0.000 1.051 339 F HN 0.120 nan 8.300 nan 0.000 0.511 340 D N -1.776 118.645 120.400 0.035 0.000 2.479 340 D HA 0.069 4.691 4.640 -0.030 0.000 0.216 340 D C 0.301 176.463 176.300 -0.230 0.000 1.110 340 D CA 0.371 54.330 54.000 -0.069 0.000 0.841 340 D CB -0.124 40.645 40.800 -0.052 0.000 1.040 340 D HN 0.263 nan 8.370 nan 0.000 0.505 341 N N -0.443 117.994 118.700 -0.439 0.000 2.241 341 N HA 0.000 4.722 4.740 -0.030 0.000 0.238 341 N C 0.278 175.431 175.510 -0.595 0.000 1.244 341 N CA 0.018 52.666 53.050 -0.670 0.000 0.880 341 N CB 0.987 38.670 38.487 -1.339 0.000 1.179 341 N HN -0.107 nan 8.380 nan 0.000 0.513 342 S N -1.585 113.915 115.700 -0.333 0.000 2.588 342 S HA 0.213 4.665 4.470 -0.030 0.000 0.245 342 S C 0.300 174.833 174.600 -0.112 0.000 1.021 342 S CA -0.707 57.367 58.200 -0.210 0.000 1.006 342 S CB 0.130 63.423 63.200 0.154 0.000 0.830 342 S HN 0.043 nan 8.310 nan 0.000 0.468 343 S N 2.046 117.627 115.700 -0.198 0.000 2.528 343 S HA 0.554 5.005 4.470 -0.030 0.000 0.277 343 S C -0.006 174.481 174.600 -0.189 0.000 1.297 343 S CA -0.280 57.856 58.200 -0.107 0.000 1.052 343 S CB 0.397 63.537 63.200 -0.100 0.000 0.917 343 S HN 0.876 nan 8.310 nan 0.000 0.492 344 V N 3.775 123.650 119.914 -0.064 0.000 2.962 344 V HA 0.721 4.823 4.120 -0.030 0.000 0.313 344 V C -0.133 175.957 176.094 -0.007 0.000 1.099 344 V CA -1.556 60.704 62.300 -0.068 0.000 0.971 344 V CB 1.527 33.363 31.823 0.022 0.000 1.028 344 V HN 1.035 nan 8.190 nan 0.000 0.430 345 R N 2.369 122.860 120.500 -0.016 0.000 2.738 345 R HA 0.449 4.771 4.340 -0.030 0.000 0.268 345 R C -2.338 173.988 176.300 0.042 0.000 1.062 345 R CA -0.980 55.121 56.100 0.003 0.000 1.158 345 R CB -0.129 30.164 30.300 -0.011 0.000 1.046 345 R HN 0.640 nan 8.270 nan 0.000 0.493 346 P HA 0.041 nan 4.420 nan 0.000 0.271 346 P C 0.294 177.648 177.300 0.090 0.000 1.216 346 P CA 0.743 63.885 63.100 0.070 0.000 0.771 346 P CB 1.034 32.760 31.700 0.043 0.000 0.864 347 G N 1.650 110.548 108.800 0.163 0.000 2.179 347 G HA2 -0.196 3.746 3.960 -0.030 0.000 0.220 347 G HA3 -0.196 3.746 3.960 -0.030 0.000 0.220 347 G C 0.176 175.187 174.900 0.186 0.000 0.990 347 G CA -0.079 45.141 45.100 0.199 0.000 0.646 347 G HN 0.801 nan 8.290 nan 0.000 0.517 348 R N 0.022 120.606 120.500 0.141 0.000 2.750 348 R HA 0.664 4.986 4.340 -0.030 0.000 0.281 348 R C -0.094 176.266 176.300 0.100 0.000 0.972 348 R CA 0.085 56.187 56.100 0.002 0.000 0.912 348 R CB 1.628 31.962 30.300 0.056 0.000 1.187 348 R HN 0.753 nan 8.270 nan 0.000 0.464 349 G N 2.339 111.137 108.800 -0.002 0.000 2.677 349 G HA2 0.553 4.495 3.960 -0.030 0.000 0.291 349 G HA3 0.553 4.495 3.960 -0.030 0.000 0.291 349 G C -2.035 173.091 174.900 0.377 0.000 1.435 349 G CA -0.737 44.529 45.100 0.277 0.000 0.826 349 G HN 0.629 nan 8.290 nan 0.000 0.491 350 W N -0.176 121.320 121.300 0.327 0.000 3.075 350 W HA 0.819 5.464 4.660 -0.025 0.000 0.334 350 W C -1.611 175.127 176.519 0.366 0.000 1.243 350 W CA -1.850 55.669 57.345 0.290 0.000 1.170 350 W CB 1.073 30.797 29.460 0.440 0.000 1.452 350 W HN 0.906 nan 8.180 nan 0.000 0.572 351 W N 1.481 123.059 121.300 0.464 0.000 3.146 351 W HA 0.697 5.342 4.660 -0.024 0.000 0.319 351 W C -2.281 174.436 176.519 0.329 0.000 1.258 351 W CA -1.303 56.164 57.345 0.202 0.000 1.189 351 W CB 0.373 29.827 29.460 -0.010 0.000 1.412 351 W HN 0.127 nan 8.180 nan 0.000 0.567 352 I N 1.848 122.789 120.570 0.618 0.000 2.647 352 I HA 0.310 4.462 4.170 -0.030 0.000 0.295 352 I C -0.537 175.823 176.117 0.405 0.000 1.078 352 I CA -1.344 60.151 61.300 0.325 0.000 1.048 352 I CB 2.092 40.197 38.000 0.174 0.000 1.239 352 I HN 0.474 nan 8.210 nan 0.000 0.421 353 Q N 4.260 124.225 119.800 0.274 0.000 2.333 353 Q HA 0.278 4.600 4.340 -0.030 0.000 0.268 353 Q C -1.287 174.819 176.000 0.178 0.000 1.007 353 Q CA -0.560 55.396 55.803 0.256 0.000 0.810 353 Q CB 2.807 31.682 28.738 0.229 0.000 1.264 353 Q HN 0.538 nan 8.270 nan 0.000 0.452 354 W N 5.062 126.359 121.300 -0.005 0.000 2.282 354 W HA 0.264 4.907 4.660 -0.028 0.000 0.322 354 W C -1.382 175.077 176.519 -0.098 0.000 1.011 354 W CA -0.613 56.558 57.345 -0.291 0.000 1.392 354 W CB 0.814 30.131 29.460 -0.237 0.000 1.215 354 W HN 0.612 nan 8.180 nan 0.000 0.394 355 D N 4.799 125.238 120.400 0.065 0.000 2.225 355 D HA 0.103 4.724 4.640 -0.030 0.000 0.248 355 D C -0.402 176.236 176.300 0.563 0.000 1.096 355 D CA -0.174 54.031 54.000 0.342 0.000 0.863 355 D CB 1.196 42.041 40.800 0.075 0.000 1.156 355 D HN 0.070 nan 8.370 nan 0.000 0.450 356 F N 2.627 122.852 119.950 0.459 0.000 2.652 356 F HA 0.032 4.541 4.527 -0.030 0.000 0.352 356 F C 1.803 177.844 175.800 0.401 0.000 1.259 356 F CA -0.337 57.940 58.000 0.463 0.000 1.249 356 F CB -0.341 38.858 39.000 0.332 0.000 1.628 356 F HN 0.461 nan 8.300 nan 0.000 0.654 357 H N 0.956 120.200 119.070 0.291 0.000 2.284 357 H HA 0.054 4.592 4.556 -0.029 0.000 0.304 357 H C 1.417 176.837 175.328 0.154 0.000 1.069 357 H CA 1.382 57.561 56.048 0.217 0.000 1.327 357 H CB 0.106 29.832 29.762 -0.059 0.000 1.387 357 H HN 0.548 nan 8.280 nan 0.000 0.498 358 G N -1.354 107.515 108.800 0.114 0.000 2.849 358 G HA2 0.466 4.408 3.960 -0.030 0.000 0.174 358 G HA3 0.466 4.408 3.960 -0.030 0.000 0.174 358 G C -0.520 174.335 174.900 -0.074 0.000 1.370 358 G CA 0.039 45.124 45.100 -0.025 0.000 1.040 358 G HN 0.782 nan 8.290 nan 0.000 0.582 359 G N -1.652 107.072 108.800 -0.127 0.000 2.539 359 G HA2 -0.037 3.905 3.960 -0.030 0.000 0.686 359 G HA3 -0.037 3.905 3.960 -0.030 0.000 0.686 359 G C 0.561 175.391 174.900 -0.116 0.000 1.258 359 G CA 0.459 45.481 45.100 -0.129 0.000 0.846 359 G HN 0.751 nan 8.290 nan 0.000 0.647 360 K N -0.089 120.246 120.400 -0.108 0.000 2.077 360 K HA -0.181 4.120 4.320 -0.030 0.000 0.213 360 K C 1.560 178.089 176.600 -0.118 0.000 1.051 360 K CA 2.068 58.296 56.287 -0.099 0.000 0.929 360 K CB -0.146 32.304 32.500 -0.084 0.000 0.715 360 K HN 0.439 nan 8.250 nan 0.000 0.451 361 N N 0.500 119.125 118.700 -0.125 0.000 2.270 361 N HA -0.032 4.690 4.740 -0.030 0.000 0.198 361 N C -0.343 174.925 175.510 -0.403 0.000 1.117 361 N CA 0.087 53.038 53.050 -0.164 0.000 0.845 361 N CB 0.882 39.333 38.487 -0.061 0.000 0.980 361 N HN 0.052 nan 8.380 nan 0.000 0.486 362 S N 0.467 115.848 115.700 -0.531 0.000 2.505 362 S HA 0.367 4.819 4.470 -0.030 0.000 0.276 362 S C 1.372 175.702 174.600 -0.450 0.000 1.274 362 S CA -0.456 57.245 58.200 -0.833 0.000 1.053 362 S CB 1.014 63.929 63.200 -0.474 0.000 0.919 362 S HN 0.335 nan 8.310 nan 0.000 0.490 363 A N 5.472 128.039 122.820 -0.423 0.000 1.972 363 A HA -0.029 4.273 4.320 -0.030 0.000 0.219 363 A C 1.996 179.455 177.584 -0.207 0.000 1.169 363 A CA 1.448 53.326 52.037 -0.266 0.000 0.635 363 A CB -0.725 18.133 19.000 -0.238 0.000 0.810 363 A HN 0.950 nan 8.150 nan 0.000 0.446 364 L N -0.671 120.420 121.223 -0.220 0.000 2.017 364 L HA -0.128 4.193 4.340 -0.030 0.000 0.208 364 L C 2.531 179.316 176.870 -0.143 0.000 1.073 364 L CA 1.660 56.385 54.840 -0.191 0.000 0.745 364 L CB -0.300 41.602 42.059 -0.263 0.000 0.894 364 L HN 0.337 nan 8.230 nan 0.000 0.432 365 A N -0.658 122.070 122.820 -0.154 0.000 2.209 365 A HA 0.139 4.441 4.320 -0.030 0.000 0.212 365 A C 2.139 179.674 177.584 -0.081 0.000 1.158 365 A CA 0.951 52.933 52.037 -0.091 0.000 0.742 365 A CB -0.647 18.294 19.000 -0.099 0.000 0.790 365 A HN 0.566 nan 8.150 nan 0.000 0.472 366 A N -0.720 122.035 122.820 -0.108 0.000 2.208 366 A HA 0.421 4.723 4.320 -0.030 0.000 0.209 366 A C 0.641 178.185 177.584 -0.067 0.000 1.161 366 A CA 0.368 52.349 52.037 -0.093 0.000 0.782 366 A CB -0.134 18.795 19.000 -0.119 0.000 0.816 366 A HN 0.234 nan 8.150 nan 0.000 0.477 367 V N 0.379 120.261 119.914 -0.054 0.000 2.483 367 V HA 0.384 4.486 4.120 -0.030 0.000 0.295 367 V C 0.661 176.762 176.094 0.013 0.000 1.035 367 V CA -0.545 61.738 62.300 -0.028 0.000 0.896 367 V CB 1.572 33.372 31.823 -0.038 0.000 0.986 367 V HN 0.336 nan 8.190 nan 0.000 0.447 368 S N 3.011 118.727 115.700 0.027 0.000 2.585 368 S HA 0.118 4.569 4.470 -0.030 0.000 0.273 368 S C 1.148 175.800 174.600 0.086 0.000 1.339 368 S CA -0.093 58.137 58.200 0.050 0.000 1.028 368 S CB 0.127 63.357 63.200 0.050 0.000 0.906 368 S HN 0.796 nan 8.310 nan 0.000 0.528 369 N N 1.566 120.319 118.700 0.088 0.000 2.443 369 N HA -0.079 4.642 4.740 -0.030 0.000 0.184 369 N C 0.394 176.008 175.510 0.173 0.000 1.037 369 N CA 0.753 53.865 53.050 0.103 0.000 0.896 369 N CB 0.077 38.606 38.487 0.070 0.000 0.959 369 N HN 0.586 nan 8.380 nan 0.000 0.442 370 D N 0.332 120.839 120.400 0.179 0.000 2.327 370 D HA -0.037 4.585 4.640 -0.030 0.000 0.205 370 D C 1.220 177.752 176.300 0.387 0.000 0.989 370 D CA 0.550 54.704 54.000 0.257 0.000 0.873 370 D CB 0.085 40.956 40.800 0.117 0.000 0.955 370 D HN 0.367 nan 8.370 nan 0.000 0.515 371 E N 0.456 120.811 120.200 0.259 0.000 2.150 371 E HA -0.055 4.277 4.350 -0.030 0.000 0.193 371 E C 0.945 177.707 176.600 0.270 0.000 0.985 371 E CA 0.815 57.358 56.400 0.238 0.000 0.814 371 E CB 0.246 30.006 29.700 0.100 0.000 0.752 371 E HN 0.282 nan 8.360 nan 0.000 0.466 372 T N -4.475 110.123 114.554 0.073 0.000 2.812 372 T HA 0.572 4.904 4.350 -0.030 0.000 0.294 372 T C 0.654 174.778 174.700 -0.960 0.000 1.159 372 T CA -0.382 61.423 62.100 -0.491 0.000 1.008 372 T CB 1.584 70.275 68.868 -0.295 0.000 1.289 372 T HN -0.110 nan 8.240 nan 0.000 0.514 373 A N -0.224 121.716 122.820 -1.466 0.000 2.121 373 A HA 0.150 4.452 4.320 -0.030 0.000 0.218 373 A C 0.683 178.028 177.584 -0.399 0.000 1.154 373 A CA 0.429 51.664 52.037 -1.337 0.000 0.679 373 A CB -1.163 17.160 19.000 -1.128 0.000 0.795 373 A HN 0.783 nan 8.150 nan 0.000 0.458 374 Y N 0.479 120.598 120.300 -0.302 0.000 2.721 374 Y HA 0.189 4.722 4.550 -0.030 0.000 0.329 374 Y C 1.076 176.939 175.900 -0.062 0.000 1.211 374 Y CA -0.241 57.822 58.100 -0.062 0.000 1.512 374 Y CB 0.526 38.983 38.460 -0.005 0.000 1.249 374 Y HN 0.137 nan 8.280 nan 0.000 0.549 375 A N 5.609 128.105 122.820 -0.541 0.000 2.535 375 A HA 0.176 4.478 4.320 -0.030 0.000 0.273 375 A C 0.354 177.535 177.584 -0.671 0.000 1.267 375 A CA -0.179 51.572 52.037 -0.475 0.000 0.940 375 A CB -0.279 18.515 19.000 -0.345 0.000 1.101 375 A HN 0.893 nan 8.150 nan 0.000 0.521 376 H N -0.384 118.420 119.070 -0.442 0.000 2.581 376 H HA 0.184 4.722 4.556 -0.031 0.000 0.275 376 H C 0.972 176.410 175.328 0.184 0.000 1.126 376 H CA -0.305 55.648 56.048 -0.160 0.000 1.097 376 H CB 0.324 29.922 29.762 -0.273 0.000 1.626 376 H HN 0.328 nan 8.280 nan 0.000 0.565 377 R N 1.188 121.838 120.500 0.250 0.000 2.200 377 R HA -0.089 4.233 4.340 -0.030 0.000 0.234 377 R C 0.937 177.324 176.300 0.144 0.000 1.127 377 R CA 1.053 57.294 56.100 0.235 0.000 0.989 377 R CB -0.130 30.263 30.300 0.155 0.000 0.869 377 R HN 0.538 nan 8.270 nan 0.000 0.459 378 D N -0.022 120.447 120.400 0.116 0.000 2.339 378 D HA -0.048 4.574 4.640 -0.030 0.000 0.217 378 D C -0.032 176.308 176.300 0.066 0.000 1.050 378 D CA 0.077 54.117 54.000 0.067 0.000 0.856 378 D CB 0.167 40.995 40.800 0.046 0.000 0.922 378 D HN -0.034 nan 8.370 nan 0.000 0.518 379 Q N 0.921 120.796 119.800 0.126 0.000 2.303 379 Q HA 0.185 4.507 4.340 -0.030 0.000 0.257 379 Q C 0.916 176.945 176.000 0.049 0.000 0.941 379 Q CA -0.484 55.363 55.803 0.074 0.000 0.931 379 Q CB 2.625 31.396 28.738 0.055 0.000 1.215 379 Q HN 0.114 nan 8.270 nan 0.000 0.437 380 L N 2.568 123.698 121.223 -0.155 0.000 2.056 380 L HA 0.028 4.350 4.340 -0.030 0.000 0.207 380 L C -0.183 176.395 176.870 -0.487 0.000 1.078 380 L CA 1.578 56.157 54.840 -0.434 0.000 0.749 380 L CB 0.190 41.752 42.059 -0.828 0.000 0.901 380 L HN 0.532 nan 8.230 nan 0.000 0.433 381 W N -0.795 120.348 121.300 -0.262 0.000 2.627 381 W HA 0.543 5.184 4.660 -0.031 0.000 0.339 381 W C -0.910 175.144 176.519 -0.776 0.000 1.058 381 W CA -1.114 55.828 57.345 -0.672 0.000 1.223 381 W CB 1.391 30.103 29.460 -1.247 0.000 1.389 381 W HN -0.232 nan 8.180 nan 0.000 0.541 382 L N 2.854 123.711 121.223 -0.609 0.000 2.436 382 L HA 0.645 4.966 4.340 -0.030 0.000 0.268 382 L C -1.607 174.944 176.870 -0.532 0.000 0.974 382 L CA -1.107 53.414 54.840 -0.533 0.000 0.826 382 L CB 1.312 42.969 42.059 -0.670 0.000 1.291 382 L HN 0.512 nan 8.230 nan 0.000 0.406 383 W N 3.977 125.131 121.300 -0.243 0.000 2.936 383 W HA 0.515 5.159 4.660 -0.026 0.000 0.338 383 W C -0.911 175.491 176.519 -0.196 0.000 1.121 383 W CA -0.649 56.487 57.345 -0.347 0.000 1.209 383 W CB 2.277 31.370 29.460 -0.612 0.000 1.420 383 W HN 0.558 nan 8.180 nan 0.000 0.516 384 Q N 2.113 121.861 119.800 -0.086 0.000 2.330 384 Q HA 0.484 4.806 4.340 -0.030 0.000 0.269 384 Q C -1.890 173.917 176.000 -0.322 0.000 1.022 384 Q CA -0.396 55.315 55.803 -0.153 0.000 0.796 384 Q CB 1.451 29.944 28.738 -0.409 0.000 1.271 384 Q HN 0.330 nan 8.270 nan 0.000 0.450 385 F N 3.072 122.940 119.950 -0.136 0.000 2.458 385 F HA 0.444 4.958 4.527 -0.022 0.000 0.336 385 F C -0.924 174.644 175.800 -0.386 0.000 1.114 385 F CA -0.701 57.145 58.000 -0.257 0.000 0.987 385 F CB 1.286 40.110 39.000 -0.294 0.000 1.130 385 F HN 0.503 nan 8.300 nan 0.000 0.458 386 Y N 2.228 122.172 120.300 -0.594 0.000 2.346 386 Y HA 0.304 4.838 4.550 -0.026 0.000 0.332 386 Y C -1.135 174.516 175.900 -0.414 0.000 0.985 386 Y CA -1.039 56.567 58.100 -0.823 0.000 1.112 386 Y CB 1.267 38.531 38.460 -1.993 0.000 1.170 386 Y HN 0.493 nan 8.280 nan 0.000 0.447 387 D N 3.408 123.683 120.400 -0.208 0.000 2.453 387 D HA 0.360 4.982 4.640 -0.030 0.000 0.238 387 D C -1.173 175.134 176.300 0.013 0.000 1.088 387 D CA -0.038 54.023 54.000 0.101 0.000 0.854 387 D CB 1.176 42.136 40.800 0.266 0.000 1.076 387 D HN 0.383 nan 8.370 nan 0.000 0.533 388 S N 3.161 118.891 115.700 0.051 0.000 2.549 388 S HA 0.542 4.994 4.470 -0.030 0.000 0.297 388 S C -0.055 174.417 174.600 -0.212 0.000 1.115 388 S CA -0.796 57.373 58.200 -0.051 0.000 1.059 388 S CB 1.166 64.342 63.200 -0.040 0.000 1.046 388 S HN 0.385 nan 8.310 nan 0.000 0.506 389 I N 3.527 124.064 120.570 -0.055 0.000 2.359 389 I HA 0.217 4.369 4.170 -0.030 0.000 0.284 389 I C -0.261 175.907 176.117 0.084 0.000 1.018 389 I CA -0.442 60.854 61.300 -0.006 0.000 1.173 389 I CB 0.474 38.550 38.000 0.127 0.000 1.326 389 I HN 0.693 nan 8.210 nan 0.000 0.462 390 Y N 3.465 123.886 120.300 0.203 0.000 2.286 390 Y HA -0.110 4.424 4.550 -0.027 0.000 0.293 390 Y C 1.696 177.592 175.900 -0.005 0.000 1.124 390 Y CA 0.647 58.837 58.100 0.151 0.000 1.178 390 Y CB -0.230 38.291 38.460 0.101 0.000 1.010 390 Y HN 0.539 nan 8.280 nan 0.000 0.536 391 D N -0.188 120.266 120.400 0.090 0.000 2.889 391 D HA -0.060 4.562 4.640 -0.030 0.000 0.243 391 D C 0.951 177.145 176.300 -0.178 0.000 1.270 391 D CA -0.476 53.468 54.000 -0.093 0.000 0.838 391 D CB -1.137 39.644 40.800 -0.030 0.000 1.040 391 D HN 0.501 nan 8.370 nan 0.000 0.480 392 Y N -0.022 120.214 120.300 -0.108 0.000 2.315 392 Y HA -0.043 4.489 4.550 -0.030 0.000 0.288 392 Y C 1.579 177.349 175.900 -0.216 0.000 1.154 392 Y CA 0.772 58.693 58.100 -0.300 0.000 1.229 392 Y CB -0.658 37.532 38.460 -0.451 0.000 0.980 392 Y HN 0.015 nan 8.280 nan 0.000 0.540 393 E N 0.302 120.260 120.200 -0.403 0.000 2.268 393 E HA -0.126 4.205 4.350 -0.030 0.000 0.195 393 E C 1.101 177.635 176.600 -0.111 0.000 0.995 393 E CA 0.933 57.223 56.400 -0.183 0.000 0.836 393 E CB -0.091 29.448 29.700 -0.268 0.000 0.763 393 E HN 0.652 nan 8.360 nan 0.000 0.491 394 N N 0.127 118.751 118.700 -0.127 0.000 2.516 394 N HA 0.001 4.723 4.740 -0.030 0.000 0.197 394 N C 0.009 175.477 175.510 -0.070 0.000 1.064 394 N CA 0.305 53.306 53.050 -0.082 0.000 0.866 394 N CB 0.491 38.933 38.487 -0.075 0.000 1.255 394 N HN 0.002 nan 8.380 nan 0.000 0.447 395 N N -0.370 118.279 118.700 -0.085 0.000 2.406 395 N HA 0.124 4.846 4.740 -0.030 0.000 0.283 395 N C -0.130 175.310 175.510 -0.117 0.000 1.074 395 N CA -0.182 52.821 53.050 -0.078 0.000 0.916 395 N CB 1.297 39.753 38.487 -0.051 0.000 1.639 395 N HN -0.059 nan 8.380 nan 0.000 0.485 396 T N -1.121 113.352 114.554 -0.135 0.000 3.023 396 T HA 0.257 4.589 4.350 -0.030 0.000 0.253 396 T C 0.190 174.884 174.700 -0.009 0.000 1.038 396 T CA -0.078 61.902 62.100 -0.200 0.000 0.962 396 T CB -0.249 68.428 68.868 -0.318 0.000 1.018 396 T HN 0.298 nan 8.240 nan 0.000 0.521 397 S N 4.285 119.969 115.700 -0.027 0.000 2.561 397 S HA 0.116 4.568 4.470 -0.030 0.000 0.294 397 S C -1.141 173.429 174.600 -0.051 0.000 1.294 397 S CA -0.611 57.563 58.200 -0.044 0.000 1.055 397 S CB 0.831 63.999 63.200 -0.053 0.000 0.819 397 S HN 0.392 nan 8.310 nan 0.000 0.503 398 P HA -0.029 nan 4.420 nan 0.000 0.233 398 P C -0.261 176.838 177.300 -0.335 0.000 1.167 398 P CA 0.613 63.542 63.100 -0.284 0.000 0.770 398 P CB 0.055 31.520 31.700 -0.391 0.000 0.837 399 Y N 1.563 121.807 120.300 -0.093 0.000 2.357 399 Y HA 0.119 4.649 4.550 -0.033 0.000 0.340 399 Y C -0.556 175.355 175.900 0.018 0.000 1.260 399 Y CA -2.009 56.053 58.100 -0.062 0.000 1.425 399 Y CB -0.272 38.209 38.460 0.035 0.000 1.326 399 Y HN -0.088 nan 8.280 nan 0.000 0.580 400 P HA -0.008 nan 4.420 nan 0.000 0.245 400 P C 0.271 177.685 177.300 0.191 0.000 1.206 400 P CA 0.797 64.050 63.100 0.255 0.000 0.781 400 P CB 0.508 32.327 31.700 0.198 0.000 0.994 401 E N 1.102 121.347 120.200 0.075 0.000 2.038 401 E HA -0.094 4.238 4.350 -0.030 0.000 0.195 401 E C 1.353 177.986 176.600 0.054 0.000 1.000 401 E CA 1.418 57.851 56.400 0.055 0.000 0.803 401 E CB -0.349 29.351 29.700 0.000 0.000 0.750 401 E HN 0.426 nan 8.360 nan 0.000 0.448 402 S N -4.306 111.303 115.700 -0.151 0.000 2.819 402 S HA 0.706 5.158 4.470 -0.030 0.000 0.299 402 S C 0.844 174.925 174.600 -0.864 0.000 1.192 402 S CA -0.397 57.656 58.200 -0.245 0.000 0.847 402 S CB 1.624 64.739 63.200 -0.142 0.000 1.224 402 S HN 0.423 nan 8.310 nan 0.000 0.537 403 G N -0.457 107.931 108.800 -0.687 0.000 2.380 403 G HA2 -0.158 3.784 3.960 -0.030 0.000 0.197 403 G HA3 -0.158 3.784 3.960 -0.030 0.000 0.197 403 G C 0.538 175.181 174.900 -0.429 0.000 1.001 403 G CA 0.138 44.735 45.100 -0.839 0.000 0.668 403 G HN 0.650 nan 8.290 nan 0.000 0.483 404 F N 2.780 122.589 119.950 -0.235 0.000 2.161 404 F HA -0.016 4.505 4.527 -0.011 0.000 0.300 404 F C 2.760 178.557 175.800 -0.005 0.000 1.089 404 F CA 1.720 59.572 58.000 -0.247 0.000 1.282 404 F CB -0.192 38.541 39.000 -0.445 0.000 1.010 404 F HN 0.377 nan 8.300 nan 0.000 0.485 405 E N 0.931 121.228 120.200 0.161 0.000 2.219 405 E HA -0.287 4.045 4.350 -0.030 0.000 0.198 405 E C 2.039 178.766 176.600 0.212 0.000 0.998 405 E CA 1.242 57.725 56.400 0.139 0.000 0.818 405 E CB -1.331 28.419 29.700 0.083 0.000 0.741 405 E HN 0.424 nan 8.360 nan 0.000 0.477 406 F N 1.995 121.988 119.950 0.071 0.000 2.031 406 F HA -0.109 4.397 4.527 -0.035 0.000 0.295 406 F C 2.255 178.154 175.800 0.165 0.000 1.133 406 F CA 1.470 59.533 58.000 0.105 0.000 1.188 406 F CB -0.480 38.552 39.000 0.054 0.000 0.974 406 F HN -0.105 nan 8.300 nan 0.000 0.473 407 M N 0.350 119.863 119.600 -0.146 0.000 2.319 407 M HA -0.129 4.333 4.480 -0.030 0.000 0.265 407 M C 2.053 178.194 176.300 -0.266 0.000 1.068 407 M CA 1.240 56.343 55.300 -0.329 0.000 1.118 407 M CB -1.381 31.098 32.600 -0.202 0.000 1.395 407 M HN 0.368 nan 8.290 nan 0.000 0.435 408 Q N -0.729 119.048 119.800 -0.038 0.000 2.167 408 Q HA -0.076 4.246 4.340 -0.030 0.000 0.202 408 Q C 2.110 177.984 176.000 -0.210 0.000 0.970 408 Q CA 1.421 57.167 55.803 -0.095 0.000 0.855 408 Q CB -0.357 28.396 28.738 0.026 0.000 0.911 408 Q HN 0.644 nan 8.270 nan 0.000 0.438 409 G N -0.125 108.569 108.800 -0.177 0.000 2.403 409 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.216 409 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.216 409 G C 1.145 175.531 174.900 -0.857 0.000 1.154 409 G CA 0.004 44.927 45.100 -0.294 0.000 0.784 409 G HN 0.267 nan 8.290 nan 0.000 0.538 410 F N 0.528 119.783 119.950 -1.157 0.000 2.134 410 F HA -0.108 4.399 4.527 -0.034 0.000 0.299 410 F C 2.769 178.078 175.800 -0.819 0.000 1.097 410 F CA 0.567 57.813 58.000 -1.257 0.000 1.264 410 F CB 0.248 38.735 39.000 -0.855 0.000 1.001 410 F HN -0.003 nan 8.300 nan 0.000 0.479 411 V N -0.199 119.301 119.914 -0.690 0.000 2.358 411 V HA -0.304 3.797 4.120 -0.030 0.000 0.246 411 V C 2.520 178.377 176.094 -0.394 0.000 1.047 411 V CA 1.653 63.525 62.300 -0.713 0.000 1.035 411 V CB -1.191 30.199 31.823 -0.722 0.000 0.658 411 V HN 0.406 nan 8.190 nan 0.000 0.452 412 A N 0.914 123.535 122.820 -0.333 0.000 1.978 412 A HA -0.259 4.043 4.320 -0.030 0.000 0.220 412 A C 2.507 179.989 177.584 -0.170 0.000 1.170 412 A CA 2.538 54.445 52.037 -0.218 0.000 0.636 412 A CB -1.085 17.808 19.000 -0.178 0.000 0.810 412 A HN 0.670 nan 8.150 nan 0.000 0.448 413 T N -1.691 112.745 114.554 -0.197 0.000 2.721 413 T HA -0.178 4.154 4.350 -0.030 0.000 0.268 413 T C 1.664 176.352 174.700 -0.020 0.000 1.038 413 T CA 1.744 63.800 62.100 -0.073 0.000 1.145 413 T CB -0.352 68.508 68.868 -0.013 0.000 0.858 413 T HN 0.257 nan 8.240 nan 0.000 0.459 414 I N 0.957 121.475 120.570 -0.086 0.000 2.729 414 I HA 0.168 4.320 4.170 -0.030 0.000 0.256 414 I C 2.677 178.723 176.117 -0.118 0.000 1.115 414 I CA 0.682 61.907 61.300 -0.125 0.000 1.446 414 I CB -1.157 36.624 38.000 -0.365 0.000 1.176 414 I HN 0.369 nan 8.210 nan 0.000 0.446 415 E N 1.333 121.436 120.200 -0.162 0.000 2.085 415 E HA -0.275 4.057 4.350 -0.030 0.000 0.194 415 E C 1.413 177.974 176.600 -0.064 0.000 0.994 415 E CA 1.604 57.936 56.400 -0.113 0.000 0.801 415 E CB 0.137 29.754 29.700 -0.138 0.000 0.743 415 E HN 0.338 nan 8.360 nan 0.000 0.453 416 D N -0.400 119.963 120.400 -0.062 0.000 2.265 416 D HA -0.133 4.489 4.640 -0.030 0.000 0.208 416 D C 1.887 178.180 176.300 -0.011 0.000 0.977 416 D CA 1.670 55.649 54.000 -0.035 0.000 0.871 416 D CB -0.286 40.494 40.800 -0.033 0.000 0.925 416 D HN 0.359 nan 8.370 nan 0.000 0.485 417 T N -2.284 112.269 114.554 -0.003 0.000 3.107 417 T HA 0.151 4.483 4.350 -0.030 0.000 0.249 417 T C 0.975 175.692 174.700 0.028 0.000 1.096 417 T CA -0.182 61.931 62.100 0.020 0.000 1.012 417 T CB -0.042 68.849 68.868 0.039 0.000 0.977 417 T HN -0.036 nan 8.240 nan 0.000 0.527 418 L N 1.394 122.628 121.223 0.018 0.000 2.379 418 L HA 0.529 4.851 4.340 -0.030 0.000 0.269 418 L C -2.425 174.459 176.870 0.023 0.000 1.084 418 L CA -2.799 52.059 54.840 0.029 0.000 0.802 418 L CB 0.696 42.773 42.059 0.030 0.000 1.175 418 L HN -0.120 nan 8.230 nan 0.000 0.448 419 P HA 0.056 nan 4.420 nan 0.000 0.271 419 P C 0.271 177.584 177.300 0.020 0.000 1.218 419 P CA -0.324 62.790 63.100 0.024 0.000 0.780 419 P CB 0.669 32.386 31.700 0.029 0.000 0.901 420 E N 2.013 122.222 120.200 0.015 0.000 2.114 420 E HA -0.239 4.092 4.350 -0.030 0.000 0.199 420 E C 1.321 177.932 176.600 0.017 0.000 1.008 420 E CA 1.695 58.102 56.400 0.011 0.000 0.810 420 E CB -0.490 29.216 29.700 0.009 0.000 0.739 420 E HN 0.642 nan 8.360 nan 0.000 0.456 421 D N -0.226 120.188 120.400 0.023 0.000 2.310 421 D HA -0.166 4.456 4.640 -0.030 0.000 0.212 421 D C 1.239 177.560 176.300 0.035 0.000 0.965 421 D CA 0.571 54.588 54.000 0.028 0.000 0.879 421 D CB -0.076 40.741 40.800 0.029 0.000 0.921 421 D HN -0.001 nan 8.370 nan 0.000 0.510 422 R N 0.513 121.036 120.500 0.038 0.000 2.334 422 R HA 0.201 4.522 4.340 -0.030 0.000 0.216 422 R C 0.296 176.631 176.300 0.058 0.000 0.905 422 R CA -0.102 56.029 56.100 0.052 0.000 1.064 422 R CB 0.129 30.462 30.300 0.055 0.000 1.046 422 R HN 0.257 nan 8.270 nan 0.000 0.508 423 K N 0.884 121.307 120.400 0.039 0.000 2.297 423 K HA 0.441 4.743 4.320 -0.030 0.000 0.286 423 K C 0.369 176.992 176.600 0.038 0.000 1.053 423 K CA -0.059 56.242 56.287 0.024 0.000 0.940 423 K CB 1.513 34.010 32.500 -0.005 0.000 1.019 423 K HN 0.070 nan 8.250 nan 0.000 0.475 424 G N 2.037 110.864 108.800 0.046 0.000 2.682 424 G HA2 0.504 4.445 3.960 -0.030 0.000 0.290 424 G HA3 0.504 4.445 3.960 -0.030 0.000 0.290 424 G C -1.395 173.507 174.900 0.002 0.000 1.425 424 G CA -0.635 44.514 45.100 0.083 0.000 0.807 424 G HN 0.393 nan 8.290 nan 0.000 0.482 425 K N -0.978 119.428 120.400 0.009 0.000 2.509 425 K HA 0.392 4.693 4.320 -0.030 0.000 0.266 425 K C -1.990 174.734 176.600 0.207 0.000 0.987 425 K CA -0.919 55.414 56.287 0.077 0.000 0.868 425 K CB 2.942 35.460 32.500 0.030 0.000 1.421 425 K HN 0.459 nan 8.250 nan 0.000 0.444 426 Y N 2.011 122.374 120.300 0.106 0.000 2.342 426 Y HA 0.151 4.682 4.550 -0.031 0.000 0.338 426 Y C 0.547 176.454 175.900 0.012 0.000 0.965 426 Y CA -1.295 56.814 58.100 0.015 0.000 1.159 426 Y CB 0.349 38.755 38.460 -0.089 0.000 1.157 426 Y HN 0.701 nan 8.280 nan 0.000 0.486 427 F N 4.206 123.805 119.950 -0.586 0.000 2.192 427 F HA -0.271 4.236 4.527 -0.034 0.000 0.301 427 F C 1.435 176.784 175.800 -0.750 0.000 1.079 427 F CA 1.980 59.329 58.000 -1.085 0.000 1.303 427 F CB -0.105 38.338 39.000 -0.927 0.000 1.024 427 F HN 0.570 nan 8.300 nan 0.000 0.494 428 N N -0.912 117.048 118.700 -1.233 0.000 2.453 428 N HA -0.154 4.568 4.740 -0.030 0.000 0.183 428 N C -0.369 174.670 175.510 -0.785 0.000 1.041 428 N CA 0.792 53.177 53.050 -1.108 0.000 0.900 428 N CB -0.337 37.419 38.487 -1.218 0.000 0.961 428 N HN 0.257 nan 8.380 nan 0.000 0.443 429 Y N 0.251 120.276 120.300 -0.459 0.000 2.747 429 Y HA 0.535 5.066 4.550 -0.032 0.000 0.362 429 Y C 0.115 176.073 175.900 0.098 0.000 1.026 429 Y CA -1.878 56.191 58.100 -0.051 0.000 1.135 429 Y CB -0.335 38.312 38.460 0.312 0.000 1.175 429 Y HN -0.156 nan 8.280 nan 0.000 0.643 430 A N 0.739 123.634 122.820 0.124 0.000 2.462 430 A HA 0.288 4.590 4.320 -0.030 0.000 0.243 430 A C -0.061 177.744 177.584 0.368 0.000 1.076 430 A CA -0.170 52.021 52.037 0.258 0.000 0.773 430 A CB 0.205 19.338 19.000 0.223 0.000 1.010 430 A HN 0.466 nan 8.150 nan 0.000 0.493 431 D N 1.567 122.207 120.400 0.401 0.000 2.427 431 D HA 0.263 4.884 4.640 -0.030 0.000 0.226 431 D C 1.422 177.926 176.300 0.339 0.000 1.076 431 D CA 0.315 54.490 54.000 0.292 0.000 0.849 431 D CB 0.861 41.781 40.800 0.201 0.000 1.052 431 D HN 0.499 nan 8.370 nan 0.000 0.515 432 T N -0.332 114.430 114.554 0.347 0.000 3.007 432 T HA -0.167 4.165 4.350 -0.030 0.000 0.270 432 T C 1.638 176.416 174.700 0.130 0.000 1.107 432 T CA 1.410 63.667 62.100 0.262 0.000 1.118 432 T CB -0.504 68.479 68.868 0.191 0.000 0.889 432 T HN 0.401 nan 8.240 nan 0.000 0.506 433 T N 0.091 114.691 114.554 0.078 0.000 3.118 433 T HA 0.268 4.600 4.350 -0.030 0.000 0.260 433 T C 0.722 175.400 174.700 -0.037 0.000 1.139 433 T CA -0.200 61.828 62.100 -0.120 0.000 1.085 433 T CB -0.725 67.996 68.868 -0.246 0.000 0.934 433 T HN 0.409 nan 8.240 nan 0.000 0.518 434 L N 3.052 124.302 121.223 0.046 0.000 2.417 434 L HA 0.336 4.658 4.340 -0.030 0.000 0.268 434 L C 1.204 178.101 176.870 0.046 0.000 1.158 434 L CA -0.768 54.089 54.840 0.028 0.000 0.819 434 L CB 0.678 42.747 42.059 0.018 0.000 1.112 434 L HN 0.300 nan 8.230 nan 0.000 0.458 435 T N -1.462 113.105 114.554 0.022 0.000 2.849 435 T HA 0.125 4.456 4.350 -0.030 0.000 0.284 435 T C 0.905 175.643 174.700 0.062 0.000 1.004 435 T CA -0.728 61.394 62.100 0.036 0.000 1.021 435 T CB 1.375 70.253 68.868 0.017 0.000 1.013 435 T HN 0.680 nan 8.240 nan 0.000 0.527 436 K N 0.539 120.985 120.400 0.077 0.000 2.097 436 K HA -0.164 4.138 4.320 -0.030 0.000 0.206 436 K C 2.206 178.862 176.600 0.094 0.000 1.049 436 K CA 1.646 57.994 56.287 0.102 0.000 0.933 436 K CB -0.099 32.454 32.500 0.088 0.000 0.717 436 K HN 0.806 nan 8.250 nan 0.000 0.442 437 E N 0.781 121.017 120.200 0.060 0.000 2.072 437 E HA -0.218 4.114 4.350 -0.030 0.000 0.191 437 E C 1.547 178.170 176.600 0.039 0.000 0.985 437 E CA 1.297 57.729 56.400 0.052 0.000 0.801 437 E CB -0.300 29.419 29.700 0.033 0.000 0.750 437 E HN 0.497 nan 8.360 nan 0.000 0.452 438 E N 1.460 121.667 120.200 0.011 0.000 2.047 438 E HA -0.083 4.249 4.350 -0.030 0.000 0.191 438 E C 2.243 178.793 176.600 -0.083 0.000 0.987 438 E CA 1.115 57.496 56.400 -0.031 0.000 0.799 438 E CB -0.219 29.454 29.700 -0.045 0.000 0.752 438 E HN 0.379 nan 8.360 nan 0.000 0.449 439 A N 1.583 124.359 122.820 -0.073 0.000 1.883 439 A HA -0.303 3.999 4.320 -0.030 0.000 0.217 439 A C 2.115 179.646 177.584 -0.089 0.000 1.186 439 A CA 1.718 53.635 52.037 -0.201 0.000 0.624 439 A CB -0.610 18.446 19.000 0.093 0.000 0.822 439 A HN 0.199 nan 8.150 nan 0.000 0.444 440 Q N -0.431 119.487 119.800 0.196 0.000 2.096 440 Q HA -0.204 4.118 4.340 -0.030 0.000 0.204 440 Q C 2.121 178.293 176.000 0.287 0.000 0.982 440 Q CA 1.808 57.878 55.803 0.445 0.000 0.850 440 Q CB -0.220 28.727 28.738 0.349 0.000 0.901 440 Q HN 0.669 nan 8.270 nan 0.000 0.422 441 K N 0.382 120.847 120.400 0.108 0.000 2.057 441 K HA -0.087 4.215 4.320 -0.030 0.000 0.206 441 K C 2.116 178.713 176.600 -0.005 0.000 1.050 441 K CA 0.940 57.265 56.287 0.064 0.000 0.935 441 K CB -0.063 32.453 32.500 0.028 0.000 0.715 441 K HN 0.166 nan 8.250 nan 0.000 0.439 442 L N -0.307 120.839 121.223 -0.127 0.000 2.072 442 L HA -0.155 4.167 4.340 -0.030 0.000 0.205 442 L C 2.259 179.037 176.870 -0.153 0.000 1.079 442 L CA 1.112 55.843 54.840 -0.182 0.000 0.752 442 L CB -0.403 41.456 42.059 -0.333 0.000 0.906 442 L HN 0.132 nan 8.230 nan 0.000 0.436 443 Y N -1.895 118.232 120.300 -0.288 0.000 2.337 443 Y HA -0.140 4.394 4.550 -0.028 0.000 0.293 443 Y C 1.805 177.201 175.900 -0.839 0.000 1.123 443 Y CA 0.464 58.157 58.100 -0.678 0.000 1.201 443 Y CB -0.167 37.365 38.460 -1.546 0.000 1.011 443 Y HN 0.223 nan 8.280 nan 0.000 0.545 444 W N -0.629 120.751 121.300 0.132 0.000 2.714 444 W HA 0.247 4.889 4.660 -0.031 0.000 0.353 444 W C 0.955 177.429 176.519 -0.076 0.000 0.999 444 W CA -0.436 56.892 57.345 -0.027 0.000 1.629 444 W CB -0.172 29.301 29.460 0.021 0.000 1.106 444 W HN 0.034 nan 8.180 nan 0.000 0.545 445 R N 0.430 120.971 120.500 0.069 0.000 3.478 445 R HA -0.311 4.011 4.340 -0.030 0.000 0.585 445 R C 1.913 178.260 176.300 0.079 0.000 0.241 445 R CA 2.388 58.513 56.100 0.041 0.000 1.749 445 R CB -1.751 28.526 30.300 -0.038 0.000 0.809 445 R HN 0.219 nan 8.270 nan 0.000 0.617 446 G N 0.009 108.837 108.800 0.046 0.000 2.559 446 G HA2 -0.184 3.758 3.960 -0.030 0.000 0.216 446 G HA3 -0.184 3.758 3.960 -0.030 0.000 0.216 446 G C 0.828 175.806 174.900 0.130 0.000 1.126 446 G CA 0.871 46.018 45.100 0.077 0.000 0.778 446 G HN 0.365 nan 8.290 nan 0.000 0.543 447 N N -0.181 118.620 118.700 0.168 0.000 2.236 447 N HA 0.075 4.796 4.740 -0.030 0.000 0.196 447 N C 1.716 177.387 175.510 0.267 0.000 1.114 447 N CA -0.256 52.959 53.050 0.275 0.000 0.859 447 N CB 0.512 39.180 38.487 0.302 0.000 0.982 447 N HN 0.222 nan 8.380 nan 0.000 0.493 448 L N 1.808 123.172 121.223 0.235 0.000 2.012 448 L HA -0.135 4.186 4.340 -0.030 0.000 0.210 448 L C 1.885 178.862 176.870 0.178 0.000 1.073 448 L CA 1.894 56.866 54.840 0.220 0.000 0.748 448 L CB -0.411 41.785 42.059 0.229 0.000 0.891 448 L HN 0.111 nan 8.230 nan 0.000 0.431 449 E N -0.503 119.803 120.200 0.176 0.000 2.058 449 E HA -0.317 4.015 4.350 -0.030 0.000 0.194 449 E C 2.198 178.910 176.600 0.187 0.000 0.997 449 E CA 1.669 58.186 56.400 0.194 0.000 0.801 449 E CB -0.199 29.644 29.700 0.238 0.000 0.746 449 E HN 0.498 nan 8.360 nan 0.000 0.450 450 K N 1.007 121.487 120.400 0.132 0.000 2.057 450 K HA -0.137 4.165 4.320 -0.030 0.000 0.207 450 K C 2.210 178.899 176.600 0.148 0.000 1.049 450 K CA 0.832 57.133 56.287 0.025 0.000 0.931 450 K CB -0.046 32.374 32.500 -0.132 0.000 0.714 450 K HN 0.051 nan 8.250 nan 0.000 0.440 451 L N 0.825 122.203 121.223 0.258 0.000 2.083 451 L HA -0.213 4.109 4.340 -0.030 0.000 0.209 451 L C 2.583 179.606 176.870 0.256 0.000 1.083 451 L CA 1.378 56.379 54.840 0.269 0.000 0.752 451 L CB -0.350 41.770 42.059 0.102 0.000 0.899 451 L HN 0.321 nan 8.230 nan 0.000 0.433 452 Q N -0.464 119.429 119.800 0.155 0.000 2.167 452 Q HA -0.165 4.156 4.340 -0.030 0.000 0.202 452 Q C 2.411 178.482 176.000 0.118 0.000 0.970 452 Q CA 1.433 57.296 55.803 0.101 0.000 0.855 452 Q CB -0.218 28.571 28.738 0.085 0.000 0.911 452 Q HN 0.564 nan 8.270 nan 0.000 0.438 453 A N 0.949 123.856 122.820 0.146 0.000 1.930 453 A HA -0.139 4.162 4.320 -0.030 0.000 0.217 453 A C 1.974 179.632 177.584 0.124 0.000 1.175 453 A CA 0.940 53.053 52.037 0.126 0.000 0.627 453 A CB -0.296 18.766 19.000 0.104 0.000 0.815 453 A HN 0.215 nan 8.150 nan 0.000 0.443 454 I N 0.005 120.693 120.570 0.196 0.000 2.315 454 I HA -0.156 3.995 4.170 -0.030 0.000 0.248 454 I C 2.318 178.681 176.117 0.410 0.000 1.117 454 I CA 1.828 63.317 61.300 0.316 0.000 1.404 454 I CB -1.087 37.134 38.000 0.368 0.000 1.071 454 I HN 0.321 nan 8.210 nan 0.000 0.419 455 K N 2.076 122.688 120.400 0.352 0.000 2.057 455 K HA -0.075 4.226 4.320 -0.030 0.000 0.207 455 K C 2.092 178.715 176.600 0.038 0.000 1.049 455 K CA 1.806 58.143 56.287 0.083 0.000 0.931 455 K CB -0.437 31.943 32.500 -0.200 0.000 0.714 455 K HN 0.202 nan 8.250 nan 0.000 0.440 456 A N 0.856 123.699 122.820 0.038 0.000 1.972 456 A HA -0.171 4.130 4.320 -0.030 0.000 0.219 456 A C 2.140 179.708 177.584 -0.025 0.000 1.169 456 A CA 1.889 53.925 52.037 -0.002 0.000 0.635 456 A CB -0.545 18.461 19.000 0.009 0.000 0.810 456 A HN 0.457 nan 8.150 nan 0.000 0.446 457 K N -1.834 118.549 120.400 -0.029 0.000 2.031 457 K HA -0.123 4.178 4.320 -0.030 0.000 0.205 457 K C 1.546 177.978 176.600 -0.279 0.000 1.049 457 K CA 1.553 57.729 56.287 -0.186 0.000 0.939 457 K CB -0.262 32.063 32.500 -0.291 0.000 0.717 457 K HN 0.499 nan 8.250 nan 0.000 0.438 458 Y N -0.431 119.898 120.300 0.049 0.000 2.503 458 Y HA 0.094 4.625 4.550 -0.031 0.000 0.278 458 Y C 0.228 176.123 175.900 -0.009 0.000 1.111 458 Y CA 0.321 58.452 58.100 0.052 0.000 1.270 458 Y CB 0.649 39.190 38.460 0.136 0.000 1.063 458 Y HN 0.102 nan 8.280 nan 0.000 0.548 459 D N -0.723 119.714 120.400 0.061 0.000 3.118 459 D HA 0.143 4.765 4.640 -0.030 0.000 0.286 459 D C -2.231 174.011 176.300 -0.097 0.000 1.255 459 D CA -1.772 52.184 54.000 -0.073 0.000 0.748 459 D CB 0.645 41.377 40.800 -0.114 0.000 1.332 459 D HN -0.081 nan 8.370 nan 0.000 0.575 460 P HA -0.131 nan 4.420 nan 0.000 0.218 460 P C 0.760 178.010 177.300 -0.082 0.000 1.148 460 P CA 0.946 64.002 63.100 -0.073 0.000 0.822 460 P CB 0.542 32.202 31.700 -0.066 0.000 0.784 461 E N -0.658 119.480 120.200 -0.104 0.000 2.489 461 E HA -0.030 4.301 4.350 -0.030 0.000 0.193 461 E C 0.229 176.760 176.600 -0.115 0.000 1.057 461 E CA 0.151 56.489 56.400 -0.103 0.000 0.866 461 E CB -0.833 28.800 29.700 -0.112 0.000 0.916 461 E HN 0.148 nan 8.360 nan 0.000 0.500 462 D N -0.102 120.218 120.400 -0.132 0.000 2.699 462 D HA -0.156 4.466 4.640 -0.030 0.000 0.239 462 D C 0.728 176.951 176.300 -0.129 0.000 1.136 462 D CA 0.386 54.313 54.000 -0.122 0.000 0.668 462 D CB -1.241 39.511 40.800 -0.081 0.000 1.060 462 D HN -0.005 nan 8.370 nan 0.000 0.429 463 V N -0.281 119.493 119.914 -0.234 0.000 2.515 463 V HA -0.163 3.939 4.120 -0.030 0.000 0.250 463 V C 1.893 177.940 176.094 -0.079 0.000 1.058 463 V CA 1.566 63.712 62.300 -0.257 0.000 1.064 463 V CB -0.437 31.097 31.823 -0.482 0.000 0.675 463 V HN 0.323 nan 8.190 nan 0.000 0.461 464 F N 0.741 120.677 119.950 -0.023 0.000 2.693 464 F HA 0.456 4.964 4.527 -0.032 0.000 0.303 464 F C 1.539 177.349 175.800 0.016 0.000 1.097 464 F CA -0.862 57.143 58.000 0.008 0.000 1.330 464 F CB -1.127 37.872 39.000 -0.002 0.000 1.067 464 F HN 0.092 nan 8.300 nan 0.000 0.565 465 G N 0.933 109.821 108.800 0.147 0.000 2.544 465 G HA2 0.311 4.253 3.960 -0.030 0.000 0.242 465 G HA3 0.311 4.253 3.960 -0.030 0.000 0.242 465 G C -0.063 174.966 174.900 0.216 0.000 1.247 465 G CA -0.337 44.824 45.100 0.103 0.000 0.840 465 G HN 0.384 nan 8.290 nan 0.000 0.578 466 N N -2.069 116.732 118.700 0.168 0.000 2.890 466 N HA 0.347 5.069 4.740 -0.030 0.000 0.317 466 N C 1.030 176.641 175.510 0.168 0.000 1.355 466 N CA -0.164 53.018 53.050 0.219 0.000 0.803 466 N CB 1.127 39.751 38.487 0.229 0.000 1.465 466 N HN 0.609 nan 8.380 nan 0.000 0.591 467 V N -2.728 117.300 119.914 0.191 0.000 3.026 467 V HA -0.025 4.076 4.120 -0.030 0.000 0.265 467 V C 1.024 177.215 176.094 0.162 0.000 1.121 467 V CA 1.584 63.984 62.300 0.167 0.000 1.142 467 V CB -1.275 30.648 31.823 0.167 0.000 0.730 467 V HN 0.658 nan 8.190 nan 0.000 0.503 468 V N -2.445 117.557 119.914 0.147 0.000 3.372 468 V HA 0.434 4.535 4.120 -0.030 0.000 0.304 468 V C 0.759 176.976 176.094 0.204 0.000 1.530 468 V CA 0.168 62.582 62.300 0.190 0.000 1.080 468 V CB -0.493 31.503 31.823 0.288 0.000 0.929 468 V HN 0.560 nan 8.190 nan 0.000 0.455 469 S N 0.452 116.199 115.700 0.078 0.000 2.600 469 S HA 0.526 4.978 4.470 -0.030 0.000 0.265 469 S C 0.248 174.804 174.600 -0.074 0.000 1.325 469 S CA -0.261 57.925 58.200 -0.024 0.000 1.002 469 S CB 1.389 64.519 63.200 -0.118 0.000 0.921 469 S HN 0.427 nan 8.310 nan 0.000 0.554 470 V N 2.478 122.192 119.914 -0.333 0.000 2.584 470 V HA -0.001 4.100 4.120 -0.030 0.000 0.303 470 V C 0.847 176.808 176.094 -0.222 0.000 1.035 470 V CA 0.527 62.634 62.300 -0.323 0.000 1.172 470 V CB -0.776 30.756 31.823 -0.486 0.000 0.896 470 V HN 0.851 nan 8.190 nan 0.000 0.486 471 E N 7.555 127.697 120.200 -0.098 0.000 2.343 471 E HA 0.270 4.601 4.350 -0.030 0.000 0.269 471 E C -2.304 174.250 176.600 -0.077 0.000 1.047 471 E CA -1.799 54.557 56.400 -0.073 0.000 0.874 471 E CB 0.806 30.496 29.700 -0.017 0.000 1.033 471 E HN 0.502 nan 8.360 nan 0.000 0.409 472 P HA 0.196 nan 4.420 nan 0.000 0.286 472 P C -0.747 176.541 177.300 -0.019 0.000 1.321 472 P CA 0.305 63.372 63.100 -0.055 0.000 0.790 472 P CB 0.157 31.815 31.700 -0.069 0.000 0.897 473 I N 2.757 123.332 120.570 0.009 0.000 2.531 473 I HA 0.328 4.480 4.170 -0.030 0.000 0.283 473 I C 0.499 176.645 176.117 0.048 0.000 1.083 473 I CA -1.069 60.243 61.300 0.020 0.000 1.071 473 I CB 1.965 39.980 38.000 0.024 0.000 1.210 473 I HN 0.252 nan 8.210 nan 0.000 0.450 474 A N 5.314 128.155 122.820 0.035 0.000 2.520 474 A HA 0.165 4.466 4.320 -0.030 0.000 0.235 474 A C -0.470 177.173 177.584 0.099 0.000 1.065 474 A CA 0.459 52.532 52.037 0.060 0.000 0.764 474 A CB 0.170 19.187 19.000 0.028 0.000 1.002 474 A HN 0.615 nan 8.150 nan 0.000 0.502 475 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 475 Y HA 0.000 4.531 4.550 -0.031 0.000 0.201 475 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 475 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 475 Y HN 0.000 nan 8.280 nan 0.000 0.758