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 2b83_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFP DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.710 32.600 0.184 0.000 1.302 2 K N 0.962 121.409 120.400 0.078 0.000 2.185 2 K HA 0.839 5.165 4.320 0.010 0.000 0.271 2 K C -0.159 176.597 176.600 0.259 0.000 1.013 2 K CA 0.069 56.442 56.287 0.144 0.000 0.943 2 K CB 1.602 34.118 32.500 0.026 0.000 0.998 2 K HN 0.902 nan 8.250 nan 0.000 0.468 3 G N 1.530 110.570 108.800 0.400 0.000 2.752 3 G HA2 0.311 4.277 3.960 0.010 0.000 0.298 3 G HA3 0.311 4.277 3.960 0.010 0.000 0.298 3 G C -1.853 173.124 174.900 0.128 0.000 1.434 3 G CA -0.717 44.578 45.100 0.325 0.000 1.004 3 G HN 0.303 nan 8.290 nan 0.000 0.560 4 F N 2.639 122.341 119.950 -0.412 0.000 2.444 4 F HA 0.684 5.217 4.527 0.010 0.000 0.360 4 F C 0.472 176.121 175.800 -0.253 0.000 1.106 4 F CA -0.141 57.390 58.000 -0.782 0.000 1.170 4 F CB 0.754 39.053 39.000 -1.168 0.000 1.113 4 F HN 0.709 nan 8.300 nan 0.000 0.521 5 A N 6.752 129.182 122.820 -0.650 0.000 2.437 5 A HA 0.663 4.990 4.320 0.010 0.000 0.288 5 A C -1.044 176.237 177.584 -0.505 0.000 1.201 5 A CA -0.980 50.805 52.037 -0.419 0.000 0.795 5 A CB 1.517 20.397 19.000 -0.200 0.000 1.359 5 A HN 0.723 nan 8.150 nan 0.000 0.435 6 M N 2.543 121.961 119.600 -0.304 0.000 2.080 6 M HA 0.287 4.774 4.480 0.010 0.000 0.350 6 M C -0.534 175.648 176.300 -0.196 0.000 1.143 6 M CA -0.355 54.782 55.300 -0.272 0.000 1.064 6 M CB -0.136 32.338 32.600 -0.210 0.000 1.429 6 M HN 0.716 nan 8.290 nan 0.000 0.418 7 L N 3.765 124.874 121.223 -0.190 0.000 2.131 7 L HA 0.126 4.473 4.340 0.010 0.000 0.210 7 L C 1.154 177.966 176.870 -0.097 0.000 1.092 7 L CA 0.641 55.409 54.840 -0.121 0.000 0.759 7 L CB -0.768 41.232 42.059 -0.099 0.000 0.903 7 L HN 0.856 nan 8.230 nan 0.000 0.435 8 G N -1.095 107.636 108.800 -0.115 0.000 2.355 8 G HA2 0.247 4.213 3.960 0.010 0.000 0.296 8 G HA3 0.247 4.213 3.960 0.010 0.000 0.296 8 G C -0.858 173.976 174.900 -0.110 0.000 1.507 8 G CA -1.018 44.028 45.100 -0.090 0.000 0.823 8 G HN -0.183 nan 8.290 nan 0.000 0.569 9 I N 1.860 122.378 120.570 -0.085 0.000 3.089 9 I HA -0.161 4.015 4.170 0.010 0.000 0.321 9 I C 1.132 177.204 176.117 -0.076 0.000 1.222 9 I CA 1.143 62.392 61.300 -0.084 0.000 1.452 9 I CB -0.588 37.396 38.000 -0.027 0.000 1.321 9 I HN 0.812 nan 8.210 nan 0.000 0.539 10 N N 3.263 121.881 118.700 -0.137 0.000 2.936 10 N HA -0.204 4.542 4.740 0.010 0.000 0.236 10 N C -0.075 175.430 175.510 -0.008 0.000 0.930 10 N CA 1.181 54.239 53.050 0.014 0.000 0.966 10 N CB -0.642 37.930 38.487 0.141 0.000 1.090 10 N HN 0.664 nan 8.380 nan 0.000 0.592 11 K N 0.678 121.000 120.400 -0.129 0.000 2.292 11 K HA 0.699 5.025 4.320 0.010 0.000 0.257 11 K C -0.162 176.325 176.600 -0.188 0.000 0.940 11 K CA -0.349 55.882 56.287 -0.093 0.000 0.811 11 K CB 2.117 34.576 32.500 -0.068 0.000 1.120 11 K HN -0.019 nan 8.250 nan 0.000 0.428 12 L N 0.780 121.912 121.223 -0.151 0.000 2.376 12 L HA 0.813 5.159 4.340 0.010 0.000 0.258 12 L C -0.153 176.549 176.870 -0.280 0.000 1.013 12 L CA -0.928 53.725 54.840 -0.312 0.000 0.822 12 L CB 2.550 44.468 42.059 -0.236 0.000 1.388 12 L HN 0.886 nan 8.230 nan 0.000 0.413 13 G N -0.176 108.265 108.800 -0.597 0.000 2.358 13 G HA2 0.236 4.202 3.960 0.010 0.000 0.301 13 G HA3 0.236 4.202 3.960 0.010 0.000 0.301 13 G C -2.427 172.311 174.900 -0.270 0.000 1.539 13 G CA -0.950 44.006 45.100 -0.240 0.000 0.893 13 G HN 0.404 nan 8.290 nan 0.000 0.636 14 W N 0.520 121.888 121.300 0.112 0.000 2.190 14 W HA 0.615 5.282 4.660 0.010 0.000 0.330 14 W C 1.105 177.647 176.519 0.039 0.000 1.299 14 W CA 0.161 57.588 57.345 0.137 0.000 1.215 14 W CB 0.790 30.353 29.460 0.172 0.000 1.147 14 W HN 0.581 nan 8.180 nan 0.000 0.563 15 I N -0.884 119.844 120.570 0.264 0.000 3.191 15 I HA 0.585 4.761 4.170 0.010 0.000 0.313 15 I C -1.157 175.052 176.117 0.154 0.000 1.193 15 I CA -1.544 59.845 61.300 0.149 0.000 0.968 15 I CB 2.338 40.372 38.000 0.058 0.000 1.262 15 I HN 0.187 nan 8.210 nan 0.000 0.456 16 E N 2.878 123.139 120.200 0.101 0.000 2.101 16 E HA 0.398 4.754 4.350 0.010 0.000 0.260 16 E C -1.181 175.461 176.600 0.071 0.000 0.897 16 E CA -0.453 55.999 56.400 0.086 0.000 0.744 16 E CB 0.853 30.590 29.700 0.062 0.000 1.140 16 E HN 0.423 nan 8.360 nan 0.000 0.419 17 K N 2.293 122.742 120.400 0.082 0.000 2.267 17 K HA 0.269 4.595 4.320 0.010 0.000 0.236 17 K C 0.147 176.790 176.600 0.072 0.000 1.030 17 K CA -0.824 55.505 56.287 0.070 0.000 0.930 17 K CB 0.776 33.322 32.500 0.076 0.000 1.182 17 K HN 0.660 nan 8.250 nan 0.000 0.474 18 E N 1.298 121.535 120.200 0.062 0.000 2.374 18 E HA 0.067 4.423 4.350 0.010 0.000 0.260 18 E C -0.447 176.203 176.600 0.083 0.000 1.101 18 E CA -0.343 56.093 56.400 0.060 0.000 0.907 18 E CB 0.991 30.717 29.700 0.043 0.000 1.014 18 E HN 0.379 nan 8.360 nan 0.000 0.427 19 R N 2.262 122.810 120.500 0.079 0.000 2.265 19 R HA 0.238 4.585 4.340 0.010 0.000 0.314 19 R C -1.902 174.450 176.300 0.087 0.000 1.053 19 R CA -1.576 54.583 56.100 0.098 0.000 0.931 19 R CB 0.508 30.848 30.300 0.066 0.000 1.024 19 R HN 0.446 nan 8.270 nan 0.000 0.457 20 P HA -0.017 nan 4.420 nan 0.000 0.266 20 P C -0.930 176.442 177.300 0.121 0.000 1.195 20 P CA -0.117 63.063 63.100 0.134 0.000 0.768 20 P CB 0.966 32.807 31.700 0.236 0.000 0.838 21 V N 2.339 122.323 119.914 0.116 0.000 2.459 21 V HA 0.491 4.617 4.120 0.010 0.000 0.295 21 V C 0.564 176.779 176.094 0.203 0.000 1.029 21 V CA -0.916 61.449 62.300 0.108 0.000 0.874 21 V CB 1.422 33.281 31.823 0.060 0.000 0.985 21 V HN 0.782 nan 8.190 nan 0.000 0.438 22 A N 3.714 126.631 122.820 0.161 0.000 2.366 22 A HA 0.717 5.043 4.320 0.010 0.000 0.272 22 A C 0.759 178.425 177.584 0.137 0.000 1.135 22 A CA 0.313 52.450 52.037 0.166 0.000 0.804 22 A CB 0.397 19.430 19.000 0.054 0.000 1.064 22 A HN 1.070 nan 8.150 nan 0.000 0.499 23 G N 0.587 109.502 108.800 0.192 0.000 2.588 23 G HA2 0.369 4.335 3.960 0.010 0.000 0.278 23 G HA3 0.369 4.335 3.960 0.010 0.000 0.278 23 G C 1.024 175.990 174.900 0.109 0.000 1.307 23 G CA 0.289 45.483 45.100 0.157 0.000 1.016 23 G HN 0.704 nan 8.290 nan 0.000 0.503 24 S N -1.115 114.643 115.700 0.097 0.000 2.419 24 S HA -0.122 4.354 4.470 0.010 0.000 0.235 24 S C 1.396 175.865 174.600 -0.219 0.000 1.019 24 S CA 1.442 59.602 58.200 -0.066 0.000 0.982 24 S CB -0.299 62.836 63.200 -0.109 0.000 0.789 24 S HN 0.539 nan 8.310 nan 0.000 0.490 25 Y N 0.970 121.304 120.300 0.057 0.000 2.481 25 Y HA 0.300 4.857 4.550 0.012 0.000 0.247 25 Y C 0.351 176.277 175.900 0.042 0.000 1.151 25 Y CA -0.891 57.243 58.100 0.057 0.000 1.238 25 Y CB 0.263 38.764 38.460 0.069 0.000 1.179 25 Y HN 0.130 nan 8.280 nan 0.000 0.524 26 D N 0.336 120.814 120.400 0.130 0.000 2.478 26 D HA 0.646 5.292 4.640 0.010 0.000 0.263 26 D C -0.292 175.976 176.300 -0.053 0.000 1.153 26 D CA -0.416 53.583 54.000 -0.003 0.000 1.038 26 D CB 1.516 42.259 40.800 -0.095 0.000 1.120 26 D HN 0.035 nan 8.370 nan 0.000 0.564 27 A N 0.145 122.875 122.820 -0.150 0.000 2.486 27 A HA 0.541 4.867 4.320 0.010 0.000 0.300 27 A C -1.263 176.236 177.584 -0.142 0.000 1.048 27 A CA -0.659 51.314 52.037 -0.107 0.000 0.696 27 A CB 1.243 20.191 19.000 -0.087 0.000 1.278 27 A HN 0.346 nan 8.150 nan 0.000 0.405 28 I N 2.233 122.745 120.570 -0.097 0.000 2.336 28 I HA 0.493 4.669 4.170 0.010 0.000 0.292 28 I C -0.379 175.646 176.117 -0.154 0.000 0.991 28 I CA -0.507 60.738 61.300 -0.091 0.000 1.227 28 I CB 1.084 39.039 38.000 -0.074 0.000 1.366 28 I HN 0.319 nan 8.210 nan 0.000 0.466 29 V N 6.903 126.614 119.914 -0.339 0.000 2.680 29 V HA 0.532 4.658 4.120 0.010 0.000 0.309 29 V C 0.050 175.824 176.094 -0.534 0.000 1.052 29 V CA -0.983 61.010 62.300 -0.511 0.000 0.908 29 V CB 2.449 33.765 31.823 -0.845 0.000 1.001 29 V HN 0.809 nan 8.190 nan 0.000 0.431 30 R N 4.920 125.312 120.500 -0.179 0.000 2.338 30 R HA 0.577 4.923 4.340 0.010 0.000 0.317 30 R C -2.829 173.449 176.300 -0.036 0.000 0.968 30 R CA -1.781 54.272 56.100 -0.078 0.000 0.849 30 R CB 1.905 32.208 30.300 0.005 0.000 1.128 30 R HN 0.441 nan 8.270 nan 0.000 0.448 31 P HA 0.003 nan 4.420 nan 0.000 0.268 31 P C -0.134 177.195 177.300 0.047 0.000 1.204 31 P CA -0.129 63.093 63.100 0.202 0.000 0.768 31 P CB 1.154 33.015 31.700 0.269 0.000 0.842 32 L N 1.837 123.079 121.223 0.033 0.000 2.467 32 L HA 0.364 4.711 4.340 0.010 0.000 0.213 32 L C 1.087 177.922 176.870 -0.059 0.000 1.053 32 L CA 0.504 55.336 54.840 -0.012 0.000 0.847 32 L CB 0.074 42.138 42.059 0.008 0.000 1.075 32 L HN 0.418 nan 8.230 nan 0.000 0.479 33 A N 0.264 123.058 122.820 -0.043 0.000 2.488 33 A HA 0.633 4.959 4.320 0.010 0.000 0.295 33 A C -0.977 176.579 177.584 -0.046 0.000 1.045 33 A CA -0.456 51.535 52.037 -0.077 0.000 0.703 33 A CB 1.574 20.530 19.000 -0.073 0.000 1.271 33 A HN -0.085 nan 8.150 nan 0.000 0.400 34 V N -0.931 118.953 119.914 -0.051 0.000 3.141 34 V HA 1.004 5.130 4.120 0.010 0.000 0.312 34 V C -0.245 175.867 176.094 0.030 0.000 1.157 34 V CA -0.472 61.840 62.300 0.021 0.000 1.041 34 V CB 1.677 33.599 31.823 0.164 0.000 1.071 34 V HN 1.603 nan 8.190 nan 0.000 0.441 35 S N 2.300 118.051 115.700 0.085 0.000 2.572 35 S HA 0.724 5.200 4.470 0.010 0.000 0.274 35 S C -3.061 171.619 174.600 0.133 0.000 1.150 35 S CA -1.049 57.183 58.200 0.054 0.000 0.944 35 S CB 2.312 65.499 63.200 -0.022 0.000 1.071 35 S HN 0.963 nan 8.310 nan 0.000 0.479 36 P HA 0.375 nan 4.420 nan 0.000 0.276 36 P C -0.658 176.675 177.300 0.055 0.000 1.244 36 P CA -0.410 62.825 63.100 0.224 0.000 0.801 36 P CB 0.807 32.586 31.700 0.132 0.000 1.006 37 C N 1.531 120.854 119.300 0.039 0.000 2.889 37 C HA 0.410 4.876 4.460 0.010 0.000 0.307 37 C C 2.250 177.263 174.990 0.039 0.000 1.251 37 C CA 0.309 59.334 59.018 0.011 0.000 1.593 37 C CB 0.786 28.509 27.740 -0.030 0.000 2.104 37 C HN 0.818 nan 8.230 nan 0.000 0.476 38 T N 0.946 115.495 114.554 -0.009 0.000 2.849 38 T HA -0.122 4.235 4.350 0.010 0.000 0.270 38 T C 1.558 176.153 174.700 -0.174 0.000 1.066 38 T CA 2.164 64.182 62.100 -0.137 0.000 1.130 38 T CB -0.401 68.366 68.868 -0.169 0.000 0.864 38 T HN 0.677 nan 8.240 nan 0.000 0.481 39 S N 1.661 117.426 115.700 0.108 0.000 2.370 39 S HA -0.138 4.338 4.470 0.010 0.000 0.226 39 S C 1.858 176.663 174.600 0.341 0.000 1.033 39 S CA 1.316 59.732 58.200 0.360 0.000 1.011 39 S CB -0.554 62.941 63.200 0.493 0.000 0.852 39 S HN 0.587 nan 8.310 nan 0.000 0.457 40 D N 1.300 121.866 120.400 0.275 0.000 2.104 40 D HA -0.096 4.550 4.640 0.010 0.000 0.194 40 D C 1.943 178.328 176.300 0.141 0.000 0.994 40 D CA 0.974 55.107 54.000 0.222 0.000 0.830 40 D CB -0.206 40.718 40.800 0.207 0.000 0.959 40 D HN 0.273 nan 8.370 nan 0.000 0.452 41 I N 1.353 121.977 120.570 0.091 0.000 2.142 41 I HA -0.234 3.942 4.170 0.010 0.000 0.240 41 I C 2.356 178.536 176.117 0.104 0.000 1.078 41 I CA 1.376 62.751 61.300 0.125 0.000 1.343 41 I CB -1.536 36.467 38.000 0.004 0.000 1.046 41 I HN 0.132 nan 8.210 nan 0.000 0.405 42 H N 0.872 119.960 119.070 0.030 0.000 2.319 42 H HA -0.111 4.451 4.556 0.010 0.000 0.299 42 H C 2.330 177.668 175.328 0.016 0.000 1.092 42 H CA 2.071 58.067 56.048 -0.087 0.000 1.302 42 H CB -0.914 28.541 29.762 -0.511 0.000 1.373 42 H HN 0.290 nan 8.280 nan 0.000 0.497 43 T N 0.990 115.687 114.554 0.237 0.000 2.684 43 T HA -0.108 4.248 4.350 0.010 0.000 0.267 43 T C 2.417 177.140 174.700 0.038 0.000 1.036 43 T CA 1.578 63.793 62.100 0.193 0.000 1.148 43 T CB -0.464 68.537 68.868 0.222 0.000 0.863 43 T HN 0.061 nan 8.240 nan 0.000 0.436 44 V N 0.507 120.380 119.914 -0.068 0.000 2.251 44 V HA -0.007 4.119 4.120 0.010 0.000 0.237 44 V C 1.956 177.851 176.094 -0.331 0.000 1.040 44 V CA 1.484 63.594 62.300 -0.317 0.000 1.005 44 V CB -0.716 30.707 31.823 -0.666 0.000 0.645 44 V HN 0.382 nan 8.190 nan 0.000 0.458 45 F N 0.298 120.269 119.950 0.034 0.000 2.771 45 F HA 0.071 4.604 4.527 0.010 0.000 0.299 45 F C 2.029 177.851 175.800 0.037 0.000 1.177 45 F CA 0.779 58.796 58.000 0.027 0.000 1.450 45 F CB -0.322 38.689 39.000 0.017 0.000 1.114 45 F HN 0.277 nan 8.300 nan 0.000 0.587 46 E N -1.203 119.095 120.200 0.163 0.000 2.571 46 E HA 0.194 4.551 4.350 0.010 0.000 0.222 46 E C 1.363 178.015 176.600 0.087 0.000 0.904 46 E CA 0.253 56.728 56.400 0.126 0.000 1.157 46 E CB 0.641 30.421 29.700 0.134 0.000 1.158 46 E HN 0.164 nan 8.360 nan 0.000 0.540 47 G N 2.084 110.927 108.800 0.073 0.000 2.393 47 G HA2 -0.341 3.625 3.960 0.010 0.000 0.299 47 G HA3 -0.341 3.625 3.960 0.010 0.000 0.299 47 G C 0.874 175.830 174.900 0.093 0.000 0.990 47 G CA 0.484 45.622 45.100 0.064 0.000 1.118 47 G HN 0.382 nan 8.290 nan 0.000 0.513 48 A N -0.936 121.971 122.820 0.144 0.000 2.015 48 A HA 0.314 4.640 4.320 0.010 0.000 0.219 48 A C 2.139 179.855 177.584 0.220 0.000 1.163 48 A CA 1.531 53.682 52.037 0.190 0.000 0.646 48 A CB 0.022 19.160 19.000 0.231 0.000 0.806 48 A HN 0.859 nan 8.150 nan 0.000 0.448 49 L N -1.672 119.670 121.223 0.199 0.000 2.906 49 L HA 0.438 4.784 4.340 0.010 0.000 0.255 49 L C 0.789 177.695 176.870 0.060 0.000 1.166 49 L CA 0.264 55.179 54.840 0.125 0.000 0.977 49 L CB 0.274 42.398 42.059 0.108 0.000 1.313 49 L HN 0.521 nan 8.230 nan 0.000 0.549 50 G N 0.382 109.216 108.800 0.056 0.000 2.484 50 G HA2 -0.149 3.817 3.960 0.010 0.000 0.685 50 G HA3 -0.149 3.817 3.960 0.010 0.000 0.685 50 G C -1.371 173.537 174.900 0.013 0.000 1.294 50 G CA -0.877 44.238 45.100 0.025 0.000 0.879 50 G HN 0.063 nan 8.290 nan 0.000 0.646 51 D N -0.074 120.326 120.400 0.000 0.000 2.357 51 D HA 0.652 5.298 4.640 0.010 0.000 0.242 51 D C 0.758 177.045 176.300 -0.022 0.000 1.153 51 D CA 0.132 54.124 54.000 -0.012 0.000 0.918 51 D CB 0.526 41.317 40.800 -0.014 0.000 1.181 51 D HN 0.513 nan 8.370 nan 0.000 0.435 52 R N 1.504 121.984 120.500 -0.034 0.000 2.817 52 R HA 0.526 4.872 4.340 0.010 0.000 0.268 52 R C -0.920 175.352 176.300 -0.047 0.000 1.027 52 R CA -0.906 55.170 56.100 -0.039 0.000 0.928 52 R CB 1.482 31.753 30.300 -0.049 0.000 1.228 52 R HN 0.396 nan 8.270 nan 0.000 0.469 53 K N 1.797 122.171 120.400 -0.043 0.000 2.507 53 K HA 0.308 4.635 4.320 0.010 0.000 0.251 53 K C -0.554 176.019 176.600 -0.045 0.000 0.943 53 K CA -0.678 55.583 56.287 -0.044 0.000 0.794 53 K CB 1.388 33.869 32.500 -0.032 0.000 1.188 53 K HN 0.558 nan 8.250 nan 0.000 0.428 54 N N 1.398 120.063 118.700 -0.058 0.000 2.707 54 N HA -0.234 4.512 4.740 0.010 0.000 0.253 54 N C -0.409 175.070 175.510 -0.051 0.000 0.998 54 N CA 0.743 53.759 53.050 -0.057 0.000 0.751 54 N CB -0.713 37.755 38.487 -0.031 0.000 0.920 54 N HN 0.629 nan 8.380 nan 0.000 0.539 55 M N 0.949 120.506 119.600 -0.070 0.000 2.113 55 M HA 0.314 4.800 4.480 0.010 0.000 0.352 55 M C 0.119 176.375 176.300 -0.075 0.000 1.170 55 M CA -0.527 54.737 55.300 -0.060 0.000 1.053 55 M CB 0.698 33.258 32.600 -0.066 0.000 1.601 55 M HN 0.046 nan 8.290 nan 0.000 0.459 56 I N 5.667 126.214 120.570 -0.038 0.000 2.710 56 I HA -0.011 4.165 4.170 0.010 0.000 0.286 56 I C 0.051 176.135 176.117 -0.054 0.000 1.181 56 I CA 0.017 61.303 61.300 -0.023 0.000 1.430 56 I CB 0.413 38.441 38.000 0.046 0.000 1.367 56 I HN 0.710 nan 8.210 nan 0.000 0.577 57 L N 4.848 126.051 121.223 -0.034 0.000 2.569 57 L HA 0.696 5.042 4.340 0.010 0.000 0.247 57 L C 0.636 177.120 176.870 -0.644 0.000 1.135 57 L CA -0.581 54.188 54.840 -0.118 0.000 0.812 57 L CB 0.550 42.671 42.059 0.103 0.000 1.431 57 L HN 0.832 nan 8.230 nan 0.000 0.499 58 G N 0.204 108.476 108.800 -0.879 0.000 2.862 58 G HA2 -0.145 3.821 3.960 0.010 0.000 0.686 58 G HA3 -0.145 3.821 3.960 0.010 0.000 0.686 58 G C -0.365 174.127 174.900 -0.680 0.000 1.134 58 G CA -0.010 44.194 45.100 -1.494 0.000 0.791 58 G HN 1.112 nan 8.290 nan 0.000 0.592 59 H N -0.095 118.719 119.070 -0.428 0.000 3.124 59 H HA 0.338 4.900 4.556 0.010 0.000 0.250 59 H C -0.136 175.074 175.328 -0.197 0.000 1.184 59 H CA 0.221 56.141 56.048 -0.213 0.000 1.013 59 H CB 0.698 30.594 29.762 0.223 0.000 1.891 59 H HN 0.559 nan 8.280 nan 0.000 0.687 60 E N 1.630 121.574 120.200 -0.426 0.000 2.141 60 E HA 0.707 5.063 4.350 0.010 0.000 0.259 60 E C -1.014 175.460 176.600 -0.209 0.000 0.883 60 E CA -0.674 55.578 56.400 -0.247 0.000 0.744 60 E CB 2.123 31.683 29.700 -0.232 0.000 1.150 60 E HN 0.502 nan 8.360 nan 0.000 0.420 61 A N 2.151 124.865 122.820 -0.176 0.000 2.612 61 A HA 0.664 4.990 4.320 0.010 0.000 0.293 61 A C -1.445 176.141 177.584 0.003 0.000 1.075 61 A CA -0.558 51.415 52.037 -0.107 0.000 0.680 61 A CB 1.651 20.524 19.000 -0.212 0.000 1.279 61 A HN 0.314 nan 8.150 nan 0.000 0.411 62 V N 0.375 120.318 119.914 0.048 0.000 2.680 62 V HA 0.893 5.019 4.120 0.010 0.000 0.309 62 V C 0.612 176.771 176.094 0.108 0.000 1.052 62 V CA 0.570 62.911 62.300 0.069 0.000 0.908 62 V CB 1.928 33.767 31.823 0.027 0.000 1.001 62 V HN 1.770 nan 8.190 nan 0.000 0.431 63 G N 2.739 111.604 108.800 0.108 0.000 2.682 63 G HA2 0.604 4.570 3.960 0.010 0.000 0.303 63 G HA3 0.604 4.570 3.960 0.010 0.000 0.303 63 G C -1.691 173.227 174.900 0.030 0.000 1.341 63 G CA -0.414 44.732 45.100 0.076 0.000 0.784 63 G HN 0.624 nan 8.290 nan 0.000 0.497 64 E N -0.202 120.000 120.200 0.003 0.000 2.187 64 E HA 0.522 4.878 4.350 0.010 0.000 0.268 64 E C -0.711 175.881 176.600 -0.012 0.000 0.896 64 E CA -0.616 55.792 56.400 0.014 0.000 0.766 64 E CB 2.064 31.785 29.700 0.034 0.000 1.142 64 E HN 0.226 nan 8.360 nan 0.000 0.408 65 V N 5.362 125.278 119.914 0.002 0.000 2.521 65 V HA 0.009 4.135 4.120 0.010 0.000 0.286 65 V C 1.174 177.274 176.094 0.010 0.000 1.034 65 V CA 0.184 62.478 62.300 -0.011 0.000 1.045 65 V CB 0.902 32.744 31.823 0.031 0.000 0.974 65 V HN 0.716 nan 8.190 nan 0.000 0.480 66 V N 1.315 121.226 119.914 -0.004 0.000 3.635 66 V HA 0.471 4.598 4.120 0.010 0.000 0.266 66 V C 0.369 176.445 176.094 -0.030 0.000 1.316 66 V CA 0.487 62.788 62.300 0.003 0.000 1.060 66 V CB 0.149 31.988 31.823 0.027 0.000 0.820 66 V HN 0.879 nan 8.190 nan 0.000 0.447 67 E N 0.708 120.885 120.200 -0.039 0.000 2.381 67 E HA 0.548 4.904 4.350 0.010 0.000 0.286 67 E C -1.621 174.963 176.600 -0.026 0.000 0.960 67 E CA -0.480 55.896 56.400 -0.039 0.000 0.793 67 E CB 2.769 32.429 29.700 -0.066 0.000 1.225 67 E HN 0.408 nan 8.360 nan 0.000 0.420 68 V N 0.831 120.738 119.914 -0.011 0.000 2.914 68 V HA 0.923 5.049 4.120 0.010 0.000 0.314 68 V C 0.501 176.586 176.094 -0.014 0.000 1.084 68 V CA -0.131 62.169 62.300 -0.001 0.000 0.963 68 V CB 1.464 33.305 31.823 0.031 0.000 1.025 68 V HN 0.710 nan 8.190 nan 0.000 0.432 69 G N 1.567 110.355 108.800 -0.020 0.000 2.667 69 G HA2 0.360 4.326 3.960 0.010 0.000 0.250 69 G HA3 0.360 4.326 3.960 0.010 0.000 0.250 69 G C 1.047 175.898 174.900 -0.081 0.000 1.212 69 G CA 0.142 45.216 45.100 -0.043 0.000 0.874 69 G HN 1.666 nan 8.290 nan 0.000 0.561 70 S N -0.829 114.811 115.700 -0.100 0.000 2.469 70 S HA -0.056 4.420 4.470 0.010 0.000 0.238 70 S C 1.226 175.724 174.600 -0.170 0.000 0.998 70 S CA 1.317 59.452 58.200 -0.108 0.000 0.957 70 S CB 0.075 63.224 63.200 -0.085 0.000 0.764 70 S HN 0.522 nan 8.310 nan 0.000 0.514 71 E N 0.966 120.977 120.200 -0.316 0.000 2.476 71 E HA 0.304 4.660 4.350 0.010 0.000 0.196 71 E C -0.302 176.135 176.600 -0.271 0.000 1.029 71 E CA -0.114 56.029 56.400 -0.428 0.000 0.896 71 E CB 0.588 29.658 29.700 -1.049 0.000 1.012 71 E HN 0.357 nan 8.360 nan 0.000 0.475 72 V N 2.574 122.403 119.914 -0.142 0.000 2.508 72 V HA 0.036 4.162 4.120 0.010 0.000 0.281 72 V C 1.259 177.357 176.094 0.008 0.000 1.041 72 V CA 0.305 62.604 62.300 -0.003 0.000 1.016 72 V CB 1.226 33.079 31.823 0.050 0.000 0.984 72 V HN -0.003 nan 8.190 nan 0.000 0.478 73 K N 1.985 122.404 120.400 0.031 0.000 2.387 73 K HA 0.172 4.498 4.320 0.010 0.000 0.197 73 K C 0.747 177.309 176.600 -0.063 0.000 1.127 73 K CA 0.306 56.586 56.287 -0.011 0.000 0.950 73 K CB 0.360 32.856 32.500 -0.008 0.000 1.017 73 K HN 0.580 nan 8.250 nan 0.000 0.519 74 D N -0.294 120.047 120.400 -0.099 0.000 2.360 74 D HA 0.123 4.769 4.640 0.010 0.000 0.210 74 D C -0.222 175.640 176.300 -0.731 0.000 1.047 74 D CA 0.271 54.035 54.000 -0.393 0.000 0.854 74 D CB 0.348 40.851 40.800 -0.496 0.000 0.936 74 D HN -0.005 nan 8.370 nan 0.000 0.514 75 F N 0.788 120.739 119.950 0.001 0.000 2.576 75 F HA 0.388 4.920 4.527 0.009 0.000 0.313 75 F C 0.355 176.151 175.800 -0.006 0.000 1.078 75 F CA -1.070 56.931 58.000 0.001 0.000 0.921 75 F CB 2.032 41.037 39.000 0.009 0.000 1.232 75 F HN -0.364 nan 8.300 nan 0.000 0.459 76 K N 0.284 120.781 120.400 0.161 0.000 2.522 76 K HA 0.685 5.011 4.320 0.010 0.000 0.275 76 K C -3.370 173.275 176.600 0.075 0.000 1.006 76 K CA -2.384 53.953 56.287 0.082 0.000 0.890 76 K CB 1.667 34.188 32.500 0.034 0.000 1.475 76 K HN 0.095 nan 8.250 nan 0.000 0.441 77 P HA 0.033 nan 4.420 nan 0.000 0.265 77 P C 0.463 177.787 177.300 0.039 0.000 1.193 77 P CA 1.451 64.571 63.100 0.034 0.000 0.765 77 P CB 0.647 32.357 31.700 0.018 0.000 0.823 78 G N 1.950 110.776 108.800 0.042 0.000 2.279 78 G HA2 -0.182 3.785 3.960 0.010 0.000 0.223 78 G HA3 -0.182 3.785 3.960 0.010 0.000 0.223 78 G C -0.082 174.849 174.900 0.053 0.000 1.015 78 G CA -0.363 44.763 45.100 0.042 0.000 0.621 78 G HN 0.508 nan 8.290 nan 0.000 0.506 79 D N 1.836 122.281 120.400 0.074 0.000 2.424 79 D HA 0.402 5.048 4.640 0.010 0.000 0.244 79 D C 0.897 177.251 176.300 0.090 0.000 1.134 79 D CA 0.233 54.294 54.000 0.101 0.000 0.881 79 D CB 0.488 41.399 40.800 0.185 0.000 1.191 79 D HN 0.327 nan 8.370 nan 0.000 0.445 80 R N 1.264 121.814 120.500 0.083 0.000 2.312 80 R HA 0.508 4.854 4.340 0.010 0.000 0.311 80 R C -0.168 176.182 176.300 0.083 0.000 1.004 80 R CA -0.769 55.370 56.100 0.065 0.000 0.902 80 R CB 1.181 31.510 30.300 0.050 0.000 1.073 80 R HN 0.303 nan 8.270 nan 0.000 0.457 81 V N -0.338 119.614 119.914 0.064 0.000 3.078 81 V HA 0.612 4.738 4.120 0.010 0.000 0.311 81 V C -0.134 175.991 176.094 0.052 0.000 1.138 81 V CA -1.200 61.136 62.300 0.059 0.000 1.007 81 V CB 2.276 34.094 31.823 -0.010 0.000 1.045 81 V HN 0.609 nan 8.190 nan 0.000 0.432 82 I N 2.298 122.897 120.570 0.048 0.000 2.315 82 I HA 0.460 4.636 4.170 0.010 0.000 0.291 82 I C -0.574 175.575 176.117 0.054 0.000 1.006 82 I CA -0.755 60.572 61.300 0.046 0.000 1.265 82 I CB 1.802 39.823 38.000 0.036 0.000 1.387 82 I HN 0.465 nan 8.210 nan 0.000 0.475 83 V N 8.952 128.916 119.914 0.083 0.000 2.311 83 V HA 0.270 4.397 4.120 0.010 0.000 0.275 83 V C -1.948 174.222 176.094 0.127 0.000 1.022 83 V CA -1.733 60.648 62.300 0.134 0.000 0.830 83 V CB 0.887 32.846 31.823 0.227 0.000 1.012 83 V HN 0.586 nan 8.190 nan 0.000 0.452 84 P HA 0.055 nan 4.420 nan 0.000 0.268 84 P C 1.164 178.566 177.300 0.170 0.000 1.205 84 P CA -0.155 63.008 63.100 0.104 0.000 0.771 84 P CB 1.028 32.780 31.700 0.086 0.000 0.858 85 C N 0.758 120.146 119.300 0.147 0.000 2.419 85 C HA 0.007 4.474 4.460 0.010 0.000 0.281 85 C C 1.032 176.134 174.990 0.186 0.000 1.336 85 C CA 0.495 59.663 59.018 0.250 0.000 1.770 85 C CB -1.854 26.022 27.740 0.226 0.000 1.929 85 C HN 0.509 nan 8.230 nan 0.000 0.509 86 T N 2.418 117.009 114.554 0.061 0.000 2.753 86 T HA 0.468 4.824 4.350 0.010 0.000 0.297 86 T C 0.174 174.872 174.700 -0.003 0.000 0.981 86 T CA 0.350 62.454 62.100 0.006 0.000 0.956 86 T CB 0.807 69.637 68.868 -0.063 0.000 0.936 86 T HN 0.637 nan 8.240 nan 0.000 0.463 87 T N 2.160 116.668 114.554 -0.078 0.000 3.250 87 T HA 0.473 4.829 4.350 0.010 0.000 0.391 87 T C -2.929 171.692 174.700 -0.132 0.000 1.502 87 T CA -2.264 59.802 62.100 -0.056 0.000 1.320 87 T CB 0.537 69.325 68.868 -0.132 0.000 1.102 87 T HN 0.144 nan 8.240 nan 0.000 0.610 88 P HA 0.257 nan 4.420 nan 0.000 0.272 88 P C -0.430 176.575 177.300 -0.491 0.000 1.230 88 P CA -0.324 62.474 63.100 -0.505 0.000 0.788 88 P CB 0.532 31.642 31.700 -0.982 0.000 0.949 89 D N 1.224 121.416 120.400 -0.348 0.000 2.339 89 D HA 0.039 4.685 4.640 0.010 0.000 0.241 89 D C 0.437 176.575 176.300 -0.270 0.000 1.183 89 D CA 0.071 53.969 54.000 -0.170 0.000 0.859 89 D CB 0.317 41.066 40.800 -0.085 0.000 1.067 89 D HN 0.443 nan 8.370 nan 0.000 0.484 90 W N 1.578 122.872 121.300 -0.009 0.000 2.699 90 W HA 0.003 4.667 4.660 0.006 0.000 0.249 90 W C 1.095 177.607 176.519 -0.012 0.000 1.280 90 W CA -0.235 57.105 57.345 -0.008 0.000 1.345 90 W CB 0.229 29.684 29.460 -0.009 0.000 1.128 90 W HN -0.028 nan 8.180 nan 0.000 0.642 91 R N 1.468 122.040 120.500 0.120 0.000 3.070 91 R HA 0.233 4.580 4.340 0.010 0.000 0.252 91 R C -0.151 176.163 176.300 0.024 0.000 1.370 91 R CA -0.023 56.117 56.100 0.067 0.000 1.482 91 R CB 0.065 30.382 30.300 0.028 0.000 1.220 91 R HN -0.112 nan 8.270 nan 0.000 0.622 92 S N -0.435 115.279 115.700 0.023 0.000 2.596 92 S HA 0.321 4.798 4.470 0.010 0.000 0.270 92 S C 0.599 175.213 174.600 0.023 0.000 1.155 92 S CA -1.002 57.201 58.200 0.005 0.000 0.827 92 S CB 1.133 64.318 63.200 -0.026 0.000 1.130 92 S HN 0.311 nan 8.310 nan 0.000 0.467 93 L N 0.543 121.779 121.223 0.022 0.000 2.217 93 L HA 0.043 4.389 4.340 0.010 0.000 0.211 93 L C 2.266 179.169 176.870 0.056 0.000 1.107 93 L CA 1.097 55.958 54.840 0.036 0.000 0.783 93 L CB -0.635 41.440 42.059 0.026 0.000 0.919 93 L HN 0.706 nan 8.230 nan 0.000 0.442 94 E N 0.038 120.270 120.200 0.053 0.000 2.110 94 E HA -0.164 4.193 4.350 0.010 0.000 0.193 94 E C 2.272 178.941 176.600 0.116 0.000 0.988 94 E CA 0.922 57.383 56.400 0.100 0.000 0.804 94 E CB -0.280 29.476 29.700 0.093 0.000 0.745 94 E HN 0.148 nan 8.360 nan 0.000 0.458 95 V N 0.873 120.817 119.914 0.050 0.000 2.358 95 V HA -0.267 3.860 4.120 0.010 0.000 0.246 95 V C 2.092 178.241 176.094 0.092 0.000 1.047 95 V CA 1.767 64.098 62.300 0.051 0.000 1.035 95 V CB -0.414 31.440 31.823 0.051 0.000 0.658 95 V HN 0.305 nan 8.190 nan 0.000 0.452 96 Q N -0.455 119.396 119.800 0.085 0.000 2.291 96 Q HA -0.070 4.276 4.340 0.010 0.000 0.205 96 Q C 2.088 178.137 176.000 0.083 0.000 0.970 96 Q CA 1.401 57.251 55.803 0.078 0.000 0.876 96 Q CB -0.209 28.567 28.738 0.063 0.000 0.935 96 Q HN 0.670 nan 8.270 nan 0.000 0.455 97 A N -0.242 122.645 122.820 0.113 0.000 2.275 97 A HA 0.330 4.656 4.320 0.010 0.000 0.212 97 A C 1.340 179.024 177.584 0.167 0.000 1.201 97 A CA 0.698 52.830 52.037 0.158 0.000 0.843 97 A CB 0.057 19.180 19.000 0.204 0.000 0.873 97 A HN 0.399 nan 8.150 nan 0.000 0.492 98 G N -1.950 106.889 108.800 0.066 0.000 2.132 98 G HA2 -0.217 3.749 3.960 0.010 0.000 0.228 98 G HA3 -0.217 3.749 3.960 0.010 0.000 0.228 98 G C -0.172 174.463 174.900 -0.443 0.000 1.000 98 G CA 0.132 45.147 45.100 -0.141 0.000 0.693 98 G HN 0.444 nan 8.290 nan 0.000 0.515 99 F N -0.282 119.699 119.950 0.053 0.000 2.622 99 F HA 0.408 4.942 4.527 0.012 0.000 0.338 99 F C -1.316 174.445 175.800 -0.064 0.000 1.334 99 F CA -2.022 56.006 58.000 0.047 0.000 1.179 99 F CB 1.932 41.026 39.000 0.156 0.000 1.471 99 F HN -0.111 nan 8.300 nan 0.000 0.576 100 P HA -0.187 nan 4.420 nan 0.000 0.218 100 P C 1.322 178.424 177.300 -0.331 0.000 1.148 100 P CA 1.430 64.316 63.100 -0.357 0.000 0.822 100 P CB 0.248 31.580 31.700 -0.614 0.000 0.784 101 Q N -1.598 118.027 119.800 -0.292 0.000 2.234 101 Q HA -0.177 4.169 4.340 0.010 0.000 0.206 101 Q C 0.663 176.341 176.000 -0.537 0.000 0.980 101 Q CA 1.400 56.939 55.803 -0.439 0.000 0.869 101 Q CB -0.809 27.591 28.738 -0.563 0.000 0.912 101 Q HN 0.574 nan 8.270 nan 0.000 0.436 102 H N -1.673 117.404 119.070 0.012 0.000 2.467 102 H HA 0.324 4.886 4.556 0.009 0.000 0.275 102 H C -0.572 174.738 175.328 -0.029 0.000 1.131 102 H CA -0.384 55.665 56.048 0.001 0.000 0.989 102 H CB 0.687 30.451 29.762 0.003 0.000 1.696 102 H HN -0.066 nan 8.280 nan 0.000 0.574 103 S N 1.981 117.658 115.700 -0.038 0.000 2.515 103 S HA -0.052 4.424 4.470 0.010 0.000 0.285 103 S C 0.618 175.195 174.600 -0.039 0.000 1.265 103 S CA -0.185 57.972 58.200 -0.071 0.000 1.079 103 S CB -0.123 62.958 63.200 -0.198 0.000 0.877 103 S HN 0.737 nan 8.310 nan 0.000 0.493 104 N N 2.255 120.937 118.700 -0.029 0.000 2.741 104 N HA -0.150 4.596 4.740 0.010 0.000 0.250 104 N C 0.019 175.499 175.510 -0.050 0.000 1.115 104 N CA 1.410 54.433 53.050 -0.044 0.000 0.724 104 N CB -1.646 36.802 38.487 -0.065 0.000 1.090 104 N HN 1.166 nan 8.380 nan 0.000 0.558 105 G N -0.563 108.231 108.800 -0.011 0.000 2.317 105 G HA2 0.118 4.084 3.960 0.010 0.000 0.445 105 G HA3 0.118 4.084 3.960 0.010 0.000 0.445 105 G C -0.489 174.446 174.900 0.059 0.000 1.486 105 G CA -0.344 44.748 45.100 -0.014 0.000 0.991 105 G HN 0.238 nan 8.290 nan 0.000 0.660 106 M N 2.273 121.890 119.600 0.028 0.000 2.390 106 M HA 0.386 4.872 4.480 0.010 0.000 0.353 106 M C 1.338 177.757 176.300 0.198 0.000 1.623 106 M CA 0.678 56.020 55.300 0.070 0.000 1.065 106 M CB -0.553 32.023 32.600 -0.040 0.000 2.025 106 M HN 1.100 nan 8.290 nan 0.000 0.461 107 L N 2.926 124.422 121.223 0.455 0.000 5.081 107 L HA -0.322 4.024 4.340 0.010 0.000 0.423 107 L C 1.386 178.372 176.870 0.194 0.000 1.019 107 L CA 0.586 55.597 54.840 0.285 0.000 1.223 107 L CB -2.357 39.852 42.059 0.250 0.000 1.940 107 L HN 0.887 nan 8.230 nan 0.000 0.675 108 A N 0.476 123.400 122.820 0.173 0.000 2.186 108 A HA 0.084 4.410 4.320 0.010 0.000 0.219 108 A C 2.109 179.775 177.584 0.138 0.000 1.159 108 A CA 1.970 54.139 52.037 0.221 0.000 0.680 108 A CB -0.589 18.459 19.000 0.079 0.000 0.787 108 A HN 0.637 nan 8.150 nan 0.000 0.467 109 G N -1.731 107.074 108.800 0.008 0.000 2.448 109 G HA2 -0.069 3.897 3.960 0.010 0.000 0.218 109 G HA3 -0.069 3.897 3.960 0.010 0.000 0.218 109 G C 0.455 175.323 174.900 -0.054 0.000 1.135 109 G CA 0.478 45.522 45.100 -0.094 0.000 0.784 109 G HN 0.622 nan 8.290 nan 0.000 0.543 110 W N 2.522 123.689 121.300 -0.222 0.000 2.367 110 W HA 0.563 5.228 4.660 0.009 0.000 0.329 110 W C 0.811 177.058 176.519 -0.454 0.000 1.066 110 W CA -1.769 55.396 57.345 -0.301 0.000 1.435 110 W CB 0.537 29.833 29.460 -0.273 0.000 1.296 110 W HN -0.050 nan 8.180 nan 0.000 0.401 111 K N 4.026 124.029 120.400 -0.662 0.000 2.108 111 K HA 0.064 4.390 4.320 0.010 0.000 0.204 111 K C 0.318 176.329 176.600 -0.981 0.000 1.036 111 K CA 0.179 55.761 56.287 -1.175 0.000 0.965 111 K CB -0.355 31.615 32.500 -0.883 0.000 0.804 111 K HN 0.016 nan 8.250 nan 0.000 0.454 112 F N 3.302 122.989 119.950 -0.439 0.000 2.580 112 F HA -0.161 4.373 4.527 0.011 0.000 0.398 112 F C 1.108 176.695 175.800 -0.355 0.000 1.023 112 F CA 0.722 58.546 58.000 -0.294 0.000 1.188 112 F CB -0.699 38.239 39.000 -0.104 0.000 1.005 112 F HN 0.321 nan 8.300 nan 0.000 0.546 113 S N 0.664 116.291 115.700 -0.123 0.000 3.581 113 S HA -0.347 4.130 4.470 0.010 0.000 0.354 113 S C 0.608 174.965 174.600 -0.406 0.000 1.059 113 S CA 1.192 59.297 58.200 -0.160 0.000 1.060 113 S CB -1.876 61.336 63.200 0.020 0.000 0.908 113 S HN 0.888 nan 8.310 nan 0.000 0.475 114 N N 0.575 118.851 118.700 -0.707 0.000 2.372 114 N HA 0.345 5.092 4.740 0.010 0.000 0.242 114 N C 0.496 175.755 175.510 -0.419 0.000 1.124 114 N CA 0.705 53.206 53.050 -0.915 0.000 0.824 114 N CB 0.379 37.848 38.487 -1.696 0.000 1.468 114 N HN 1.024 nan 8.380 nan 0.000 0.470 115 F N -1.527 118.217 119.950 -0.343 0.000 3.227 115 F HA 0.490 5.023 4.527 0.009 0.000 0.341 115 F C -0.787 174.913 175.800 -0.167 0.000 1.276 115 F CA -0.784 57.083 58.000 -0.221 0.000 0.892 115 F CB -0.561 38.312 39.000 -0.212 0.000 1.644 115 F HN -0.113 nan 8.300 nan 0.000 0.488 116 K N 1.261 121.486 120.400 -0.291 0.000 2.498 116 K HA 0.308 4.634 4.320 0.010 0.000 0.254 116 K C -1.139 175.422 176.600 -0.066 0.000 0.933 116 K CA -0.623 55.574 56.287 -0.150 0.000 0.806 116 K CB 1.670 33.993 32.500 -0.296 0.000 1.301 116 K HN -0.057 nan 8.250 nan 0.000 0.432 117 D N 2.047 122.464 120.400 0.029 0.000 2.533 117 D HA 0.028 4.674 4.640 0.010 0.000 0.236 117 D C 0.497 176.866 176.300 0.116 0.000 1.137 117 D CA 0.781 54.819 54.000 0.063 0.000 0.867 117 D CB 0.998 41.859 40.800 0.102 0.000 1.170 117 D HN 0.685 nan 8.370 nan 0.000 0.474 118 G N 0.364 109.165 108.800 0.002 0.000 2.516 118 G HA2 0.265 4.231 3.960 0.010 0.000 0.276 118 G HA3 0.265 4.231 3.960 0.010 0.000 0.276 118 G C 1.193 175.895 174.900 -0.331 0.000 1.390 118 G CA -0.080 44.926 45.100 -0.156 0.000 1.050 118 G HN 0.392 nan 8.290 nan 0.000 0.519 119 V N -3.181 116.312 119.914 -0.702 0.000 3.541 119 V HA 0.272 4.398 4.120 0.010 0.000 0.267 119 V C 0.799 176.861 176.094 -0.055 0.000 1.213 119 V CA 0.314 62.176 62.300 -0.729 0.000 1.149 119 V CB -0.797 30.305 31.823 -1.203 0.000 0.822 119 V HN 0.302 nan 8.190 nan 0.000 0.462 120 F N 3.073 122.998 119.950 -0.042 0.000 2.727 120 F HA 0.737 5.270 4.527 0.011 0.000 0.349 120 F C 1.106 177.053 175.800 0.244 0.000 1.172 120 F CA -0.594 57.459 58.000 0.090 0.000 1.355 120 F CB -0.652 38.377 39.000 0.049 0.000 1.546 120 F HN 0.323 nan 8.300 nan 0.000 0.596 121 G N -0.565 108.538 108.800 0.506 0.000 2.694 121 G HA2 0.305 4.271 3.960 0.010 0.000 0.290 121 G HA3 0.305 4.271 3.960 0.010 0.000 0.290 121 G C 0.439 175.597 174.900 0.431 0.000 1.386 121 G CA -0.570 44.797 45.100 0.444 0.000 0.872 121 G HN 0.169 nan 8.290 nan 0.000 0.475 122 E N -1.112 119.161 120.200 0.122 0.000 2.160 122 E HA -0.072 4.284 4.350 0.010 0.000 0.195 122 E C -0.425 175.889 176.600 -0.476 0.000 0.991 122 E CA 1.436 57.708 56.400 -0.214 0.000 0.810 122 E CB -0.029 29.470 29.700 -0.336 0.000 0.742 122 E HN 0.449 nan 8.360 nan 0.000 0.466 123 Y N -1.518 118.907 120.300 0.207 0.000 2.597 123 Y HA 0.363 4.919 4.550 0.010 0.000 0.340 123 Y C -0.634 175.396 175.900 0.216 0.000 1.097 123 Y CA -1.530 56.636 58.100 0.110 0.000 1.037 123 Y CB 1.413 39.901 38.460 0.047 0.000 1.305 123 Y HN -0.123 nan 8.280 nan 0.000 0.463 124 F N -1.238 118.871 119.950 0.266 0.000 2.626 124 F HA 0.583 5.116 4.527 0.009 0.000 0.311 124 F C -1.189 174.771 175.800 0.266 0.000 1.088 124 F CA -1.075 57.051 58.000 0.211 0.000 0.949 124 F CB 1.523 40.549 39.000 0.043 0.000 1.322 124 F HN 0.544 nan 8.300 nan 0.000 0.461 125 H N 1.472 120.841 119.070 0.498 0.000 2.489 125 H HA 0.678 5.240 4.556 0.010 0.000 0.322 125 H C -1.649 173.972 175.328 0.489 0.000 1.091 125 H CA -0.494 55.770 56.048 0.360 0.000 1.291 125 H CB 1.893 31.803 29.762 0.246 0.000 1.436 125 H HN 0.633 nan 8.280 nan 0.000 0.480 126 V N 7.374 127.222 119.914 -0.110 0.000 2.376 126 V HA 0.068 4.194 4.120 0.010 0.000 0.287 126 V C 0.084 176.039 176.094 -0.231 0.000 1.015 126 V CA -1.138 61.185 62.300 0.037 0.000 0.834 126 V CB 1.207 33.114 31.823 0.139 0.000 1.001 126 V HN 0.824 nan 8.190 nan 0.000 0.428 127 N N 3.493 122.177 118.700 -0.026 0.000 2.513 127 N HA 0.033 4.779 4.740 0.010 0.000 0.268 127 N C 0.054 175.619 175.510 0.091 0.000 1.180 127 N CA -0.119 52.985 53.050 0.090 0.000 0.948 127 N CB 0.892 39.489 38.487 0.184 0.000 1.083 127 N HN 0.697 nan 8.380 nan 0.000 0.455 128 D N 0.453 120.932 120.400 0.132 0.000 3.038 128 D HA -0.202 4.444 4.640 0.010 0.000 0.229 128 D C 1.018 177.399 176.300 0.134 0.000 1.182 128 D CA 0.732 54.838 54.000 0.177 0.000 0.852 128 D CB -0.783 40.141 40.800 0.207 0.000 0.932 128 D HN 0.727 nan 8.370 nan 0.000 0.406 129 A N 2.324 125.197 122.820 0.089 0.000 1.892 129 A HA -0.254 4.072 4.320 0.010 0.000 0.218 129 A C 1.894 179.519 177.584 0.068 0.000 1.188 129 A CA 2.008 54.044 52.037 -0.001 0.000 0.631 129 A CB -0.144 18.849 19.000 -0.011 0.000 0.822 129 A HN 0.488 nan 8.150 nan 0.000 0.447 130 D N -0.929 119.615 120.400 0.241 0.000 2.221 130 D HA -0.103 4.543 4.640 0.010 0.000 0.204 130 D C 1.666 178.083 176.300 0.194 0.000 0.982 130 D CA 1.052 55.251 54.000 0.332 0.000 0.857 130 D CB -0.122 40.816 40.800 0.229 0.000 0.934 130 D HN 0.350 nan 8.370 nan 0.000 0.475 131 M N -0.637 119.014 119.600 0.085 0.000 2.414 131 M HA 0.093 4.579 4.480 0.010 0.000 0.251 131 M C 0.442 176.750 176.300 0.015 0.000 1.116 131 M CA 0.397 55.647 55.300 -0.082 0.000 1.056 131 M CB 0.303 32.779 32.600 -0.207 0.000 1.388 131 M HN -0.115 nan 8.290 nan 0.000 0.487 132 N N 0.321 119.073 118.700 0.087 0.000 2.241 132 N HA 0.372 5.118 4.740 0.010 0.000 0.238 132 N C -0.480 175.029 175.510 -0.001 0.000 1.244 132 N CA 0.142 53.261 53.050 0.115 0.000 0.880 132 N CB 1.946 40.540 38.487 0.178 0.000 1.179 132 N HN 0.244 nan 8.380 nan 0.000 0.513 133 L N 0.160 121.296 121.223 -0.145 0.000 2.333 133 L HA 0.877 5.224 4.340 0.010 0.000 0.263 133 L C -0.696 176.104 176.870 -0.117 0.000 1.014 133 L CA -1.001 53.634 54.840 -0.340 0.000 0.820 133 L CB 2.241 43.682 42.059 -1.030 0.000 1.352 133 L HN -0.124 nan 8.230 nan 0.000 0.421 134 A N 1.703 124.517 122.820 -0.010 0.000 2.486 134 A HA 0.661 4.987 4.320 0.010 0.000 0.300 134 A C -0.952 176.764 177.584 0.221 0.000 1.048 134 A CA -0.538 51.617 52.037 0.197 0.000 0.696 134 A CB 1.364 20.431 19.000 0.112 0.000 1.278 134 A HN 0.431 nan 8.150 nan 0.000 0.405 135 I N 2.062 122.806 120.570 0.291 0.000 2.648 135 I HA 0.060 4.236 4.170 0.010 0.000 0.284 135 I C 0.213 176.394 176.117 0.106 0.000 1.153 135 I CA -0.086 61.339 61.300 0.209 0.000 1.426 135 I CB 0.771 38.858 38.000 0.145 0.000 1.381 135 I HN 0.669 nan 8.210 nan 0.000 0.571 136 L N 9.935 131.208 121.223 0.083 0.000 2.319 136 L HA 0.430 4.776 4.340 0.010 0.000 0.280 136 L C -2.265 174.623 176.870 0.030 0.000 1.099 136 L CA -1.175 53.694 54.840 0.047 0.000 0.828 136 L CB 0.486 42.570 42.059 0.042 0.000 1.150 136 L HN 0.338 nan 8.230 nan 0.000 0.442 137 P HA 0.046 nan 4.420 nan 0.000 0.268 137 P C 0.110 177.410 177.300 0.001 0.000 1.204 137 P CA -0.094 63.004 63.100 -0.003 0.000 0.768 137 P CB 0.587 32.272 31.700 -0.025 0.000 0.842 138 K N 3.088 123.489 120.400 0.001 0.000 2.074 138 K HA -0.214 4.112 4.320 0.010 0.000 0.209 138 K C 0.898 177.499 176.600 0.001 0.000 1.048 138 K CA 2.011 58.301 56.287 0.004 0.000 0.926 138 K CB -0.147 32.355 32.500 0.003 0.000 0.713 138 K HN 0.541 nan 8.250 nan 0.000 0.444 139 D N -0.186 120.211 120.400 -0.004 0.000 2.342 139 D HA -0.049 4.597 4.640 0.010 0.000 0.221 139 D C 0.409 176.706 176.300 -0.005 0.000 1.101 139 D CA -0.086 53.912 54.000 -0.004 0.000 0.837 139 D CB -0.157 40.640 40.800 -0.005 0.000 0.938 139 D HN 0.232 nan 8.370 nan 0.000 0.508 140 M N 1.664 121.260 119.600 -0.006 0.000 2.120 140 M HA 0.321 4.807 4.480 0.010 0.000 0.354 140 M C -2.534 173.764 176.300 -0.004 0.000 1.287 140 M CA -1.643 53.654 55.300 -0.006 0.000 1.103 140 M CB 1.249 33.843 32.600 -0.009 0.000 1.623 140 M HN -0.351 nan 8.290 nan 0.000 0.471 141 P HA -0.026 nan 4.420 nan 0.000 0.264 141 P C 0.356 177.648 177.300 -0.014 0.000 1.183 141 P CA 0.113 63.207 63.100 -0.009 0.000 0.763 141 P CB 0.512 32.206 31.700 -0.011 0.000 0.807 142 L N 2.162 123.374 121.223 -0.019 0.000 2.079 142 L HA -0.244 4.102 4.340 0.010 0.000 0.210 142 L C 1.933 178.782 176.870 -0.036 0.000 1.081 142 L CA 1.726 56.550 54.840 -0.025 0.000 0.752 142 L CB -0.770 41.269 42.059 -0.035 0.000 0.896 142 L HN 0.394 nan 8.230 nan 0.000 0.433 143 E N 0.171 120.344 120.200 -0.045 0.000 2.085 143 E HA -0.194 4.162 4.350 0.010 0.000 0.194 143 E C 1.913 178.492 176.600 -0.034 0.000 0.994 143 E CA 1.285 57.655 56.400 -0.051 0.000 0.801 143 E CB -0.338 29.327 29.700 -0.058 0.000 0.743 143 E HN 0.413 nan 8.360 nan 0.000 0.453 144 N N 0.684 119.370 118.700 -0.023 0.000 2.106 144 N HA -0.082 4.665 4.740 0.010 0.000 0.188 144 N C 1.710 177.209 175.510 -0.018 0.000 1.029 144 N CA 1.543 54.586 53.050 -0.011 0.000 0.848 144 N CB -0.646 37.841 38.487 0.000 0.000 1.007 144 N HN 0.247 nan 8.380 nan 0.000 0.423 145 A N 0.688 123.497 122.820 -0.018 0.000 1.940 145 A HA -0.097 4.229 4.320 0.010 0.000 0.219 145 A C 2.366 179.935 177.584 -0.024 0.000 1.176 145 A CA 1.333 53.360 52.037 -0.017 0.000 0.631 145 A CB -0.812 18.183 19.000 -0.008 0.000 0.814 145 A HN 0.123 nan 8.150 nan 0.000 0.446 146 V N -0.001 119.896 119.914 -0.029 0.000 2.594 146 V HA -0.258 3.868 4.120 0.010 0.000 0.253 146 V C 2.466 178.532 176.094 -0.046 0.000 1.069 146 V CA 1.730 64.007 62.300 -0.037 0.000 1.082 146 V CB -0.702 31.095 31.823 -0.043 0.000 0.680 146 V HN 0.515 nan 8.190 nan 0.000 0.469 147 M N -0.912 118.660 119.600 -0.046 0.000 2.394 147 M HA 0.012 4.498 4.480 0.010 0.000 0.264 147 M C 2.033 178.281 176.300 -0.085 0.000 1.073 147 M CA 1.510 56.775 55.300 -0.057 0.000 1.111 147 M CB -0.807 31.767 32.600 -0.042 0.000 1.401 147 M HN 0.335 nan 8.290 nan 0.000 0.448 148 I N 0.116 120.640 120.570 -0.078 0.000 2.353 148 I HA -0.221 3.956 4.170 0.010 0.000 0.248 148 I C 2.421 178.492 176.117 -0.077 0.000 1.119 148 I CA 1.555 62.795 61.300 -0.099 0.000 1.417 148 I CB -0.735 37.225 38.000 -0.067 0.000 1.078 148 I HN 0.348 nan 8.210 nan 0.000 0.421 149 T N -2.203 112.323 114.554 -0.046 0.000 2.803 149 T HA -0.248 4.109 4.350 0.010 0.000 0.269 149 T C 1.358 176.047 174.700 -0.018 0.000 1.052 149 T CA 2.163 64.252 62.100 -0.018 0.000 1.136 149 T CB -0.054 68.808 68.868 -0.010 0.000 0.864 149 T HN 0.406 nan 8.240 nan 0.000 0.467 150 D N -1.236 119.139 120.400 -0.042 0.000 2.119 150 D HA 0.167 4.813 4.640 0.010 0.000 0.311 150 D C 1.855 178.117 176.300 -0.065 0.000 1.155 150 D CA -0.059 53.916 54.000 -0.041 0.000 1.036 150 D CB -0.353 40.456 40.800 0.015 0.000 1.855 150 D HN 0.044 nan 8.370 nan 0.000 0.523 151 M N 0.602 120.161 119.600 -0.068 0.000 2.065 151 M HA -0.078 4.408 4.480 0.010 0.000 0.259 151 M C 2.382 178.606 176.300 -0.125 0.000 1.069 151 M CA 1.466 56.722 55.300 -0.074 0.000 1.110 151 M CB -1.165 31.395 32.600 -0.066 0.000 1.328 151 M HN 0.282 nan 8.290 nan 0.000 0.405 152 M N -0.770 118.704 119.600 -0.210 0.000 2.099 152 M HA -0.196 4.291 4.480 0.010 0.000 0.262 152 M C 2.303 178.359 176.300 -0.407 0.000 1.067 152 M CA 2.118 57.156 55.300 -0.436 0.000 1.124 152 M CB -0.298 31.999 32.600 -0.505 0.000 1.353 152 M HN 0.354 nan 8.290 nan 0.000 0.410 153 T N -0.521 113.901 114.554 -0.221 0.000 2.788 153 T HA -0.130 4.226 4.350 0.010 0.000 0.268 153 T C 1.506 176.206 174.700 0.000 0.000 1.044 153 T CA 2.179 64.217 62.100 -0.102 0.000 1.139 153 T CB -0.300 68.520 68.868 -0.080 0.000 0.867 153 T HN 0.531 nan 8.240 nan 0.000 0.454 154 T N 0.382 114.926 114.554 -0.016 0.000 2.732 154 T HA 0.087 4.443 4.350 0.010 0.000 0.261 154 T C 2.060 176.834 174.700 0.124 0.000 1.040 154 T CA 1.253 63.380 62.100 0.046 0.000 1.145 154 T CB -1.014 67.851 68.868 -0.006 0.000 0.866 154 T HN 0.519 nan 8.240 nan 0.000 0.427 155 G N 0.868 109.725 108.800 0.096 0.000 2.440 155 G HA2 -0.172 3.794 3.960 0.010 0.000 0.218 155 G HA3 -0.172 3.794 3.960 0.010 0.000 0.218 155 G C 1.246 176.337 174.900 0.318 0.000 1.154 155 G CA 0.476 45.675 45.100 0.165 0.000 0.767 155 G HN 0.374 nan 8.290 nan 0.000 0.552 156 F N 0.358 120.326 119.950 0.030 0.000 2.234 156 F HA 0.067 4.599 4.527 0.009 0.000 0.299 156 F C 2.320 178.174 175.800 0.090 0.000 1.087 156 F CA 0.692 58.718 58.000 0.043 0.000 1.340 156 F CB -0.972 38.052 39.000 0.040 0.000 1.031 156 F HN 0.261 nan 8.300 nan 0.000 0.500 157 H N -0.319 118.867 119.070 0.194 0.000 2.423 157 H HA -0.003 4.559 4.556 0.009 0.000 0.297 157 H C 2.426 177.806 175.328 0.087 0.000 1.075 157 H CA 1.411 57.526 56.048 0.113 0.000 1.342 157 H CB -0.579 29.230 29.762 0.079 0.000 1.395 157 H HN 0.199 nan 8.280 nan 0.000 0.530 158 G N -0.305 108.550 108.800 0.092 0.000 2.422 158 G HA2 -0.229 3.737 3.960 0.010 0.000 0.218 158 G HA3 -0.229 3.737 3.960 0.010 0.000 0.218 158 G C 1.896 176.786 174.900 -0.017 0.000 1.146 158 G CA 0.794 45.901 45.100 0.012 0.000 0.769 158 G HN 0.567 nan 8.290 nan 0.000 0.547 159 A N 0.818 123.641 122.820 0.005 0.000 1.930 159 A HA 0.039 4.365 4.320 0.010 0.000 0.217 159 A C 2.159 179.715 177.584 -0.048 0.000 1.175 159 A CA 1.829 53.845 52.037 -0.035 0.000 0.627 159 A CB -0.274 18.672 19.000 -0.089 0.000 0.815 159 A HN 0.467 nan 8.150 nan 0.000 0.443 160 E N -0.025 120.150 120.200 -0.041 0.000 2.046 160 E HA -0.078 4.278 4.350 0.010 0.000 0.190 160 E C 1.865 178.415 176.600 -0.083 0.000 0.982 160 E CA 1.032 57.408 56.400 -0.041 0.000 0.800 160 E CB -0.289 29.425 29.700 0.024 0.000 0.756 160 E HN 0.591 nan 8.360 nan 0.000 0.449 161 L N 0.709 121.826 121.223 -0.177 0.000 2.191 161 L HA -0.111 4.235 4.340 0.010 0.000 0.212 161 L C 2.462 179.300 176.870 -0.053 0.000 1.103 161 L CA 0.659 55.414 54.840 -0.141 0.000 0.769 161 L CB -0.407 41.527 42.059 -0.208 0.000 0.908 161 L HN 0.145 nan 8.230 nan 0.000 0.438 162 A N -0.869 121.924 122.820 -0.044 0.000 2.121 162 A HA -0.203 4.123 4.320 0.010 0.000 0.218 162 A C 0.951 178.530 177.584 -0.008 0.000 1.154 162 A CA 0.930 52.959 52.037 -0.014 0.000 0.679 162 A CB -0.372 18.620 19.000 -0.012 0.000 0.795 162 A HN 0.517 nan 8.150 nan 0.000 0.458 163 D N -1.095 119.296 120.400 -0.015 0.000 2.697 163 D HA -0.156 4.490 4.640 0.010 0.000 0.235 163 D C -0.327 175.967 176.300 -0.009 0.000 1.167 163 D CA 0.485 54.481 54.000 -0.008 0.000 0.656 163 D CB -1.787 39.016 40.800 0.004 0.000 1.025 163 D HN 0.528 nan 8.370 nan 0.000 0.419 164 I N 0.774 121.333 120.570 -0.018 0.000 2.692 164 I HA -0.002 4.174 4.170 0.010 0.000 0.284 164 I C 1.433 177.539 176.117 -0.019 0.000 1.159 164 I CA 0.391 61.679 61.300 -0.019 0.000 1.423 164 I CB 0.571 38.553 38.000 -0.030 0.000 1.380 164 I HN 0.139 nan 8.210 nan 0.000 0.580 165 Q N 4.874 124.665 119.800 -0.015 0.000 2.297 165 Q HA 0.483 4.829 4.340 0.010 0.000 0.269 165 Q C -0.752 175.238 176.000 -0.017 0.000 1.051 165 Q CA -1.118 54.675 55.803 -0.015 0.000 0.869 165 Q CB 1.738 30.469 28.738 -0.012 0.000 1.346 165 Q HN 0.453 nan 8.270 nan 0.000 0.457 166 M N 1.475 121.065 119.600 -0.017 0.000 2.513 166 M HA 0.057 4.544 4.480 0.010 0.000 0.341 166 M C 0.759 177.050 176.300 -0.015 0.000 1.689 166 M CA 1.107 56.397 55.300 -0.018 0.000 1.202 166 M CB -0.984 31.606 32.600 -0.016 0.000 1.996 166 M HN 1.107 nan 8.290 nan 0.000 0.458 167 G N 2.665 111.456 108.800 -0.015 0.000 2.195 167 G HA2 -0.188 3.779 3.960 0.010 0.000 0.224 167 G HA3 -0.188 3.779 3.960 0.010 0.000 0.224 167 G C 0.265 175.159 174.900 -0.009 0.000 0.990 167 G CA -0.016 45.077 45.100 -0.012 0.000 0.639 167 G HN 0.598 nan 8.290 nan 0.000 0.514 168 S N 1.114 116.808 115.700 -0.010 0.000 2.558 168 S HA 0.470 4.946 4.470 0.010 0.000 0.288 168 S C 0.883 175.480 174.600 -0.004 0.000 1.318 168 S CA 0.535 58.731 58.200 -0.007 0.000 1.056 168 S CB 1.056 64.251 63.200 -0.007 0.000 0.853 168 S HN 1.464 nan 8.310 nan 0.000 0.505 169 S N 1.845 117.545 115.700 0.000 0.000 2.554 169 S HA 0.687 5.163 4.470 0.010 0.000 0.278 169 S C -0.474 174.129 174.600 0.006 0.000 1.242 169 S CA -0.756 57.446 58.200 0.003 0.000 1.051 169 S CB 0.874 64.077 63.200 0.005 0.000 0.986 169 S HN 0.411 nan 8.310 nan 0.000 0.502 170 V N 2.402 122.321 119.914 0.007 0.000 2.841 170 V HA 0.554 4.680 4.120 0.010 0.000 0.310 170 V C -0.699 175.404 176.094 0.015 0.000 1.090 170 V CA -0.799 61.508 62.300 0.011 0.000 0.930 170 V CB 2.107 33.934 31.823 0.006 0.000 1.014 170 V HN 0.846 nan 8.190 nan 0.000 0.425 171 V N 4.012 123.937 119.914 0.019 0.000 2.448 171 V HA 0.505 4.631 4.120 0.010 0.000 0.295 171 V C -0.476 175.635 176.094 0.028 0.000 1.025 171 V CA -0.551 61.762 62.300 0.021 0.000 0.859 171 V CB 2.089 33.922 31.823 0.017 0.000 0.988 171 V HN 0.619 nan 8.190 nan 0.000 0.431 172 V N 6.615 126.549 119.914 0.034 0.000 2.313 172 V HA 0.429 4.555 4.120 0.010 0.000 0.278 172 V C 0.055 176.180 176.094 0.051 0.000 1.017 172 V CA -0.365 61.962 62.300 0.044 0.000 0.823 172 V CB 1.373 33.226 31.823 0.051 0.000 1.010 172 V HN 0.670 nan 8.190 nan 0.000 0.443 173 I N 4.999 125.602 120.570 0.055 0.000 2.363 173 I HA 0.560 4.736 4.170 0.010 0.000 0.292 173 I C 0.943 177.112 176.117 0.087 0.000 1.075 173 I CA 0.347 61.688 61.300 0.069 0.000 1.333 173 I CB 0.481 38.523 38.000 0.069 0.000 1.415 173 I HN 0.845 nan 8.210 nan 0.000 0.502 174 G N 6.845 115.710 108.800 0.108 0.000 3.355 174 G HA2 -0.109 3.857 3.960 0.010 0.000 0.686 174 G HA3 -0.109 3.857 3.960 0.010 0.000 0.686 174 G C -0.416 174.536 174.900 0.086 0.000 1.097 174 G CA -0.626 44.533 45.100 0.098 0.000 0.881 174 G HN 0.881 nan 8.290 nan 0.000 0.550 175 I N 0.900 121.523 120.570 0.088 0.000 3.531 175 I HA 0.571 4.747 4.170 0.010 0.000 0.341 175 I C 0.919 177.084 176.117 0.081 0.000 1.550 175 I CA -0.197 61.157 61.300 0.091 0.000 1.087 175 I CB 0.239 38.301 38.000 0.104 0.000 1.408 175 I HN 0.661 nan 8.210 nan 0.000 0.484 176 G N 0.745 109.582 108.800 0.062 0.000 2.588 176 G HA2 0.448 4.414 3.960 0.010 0.000 0.278 176 G HA3 0.448 4.414 3.960 0.010 0.000 0.278 176 G C 1.012 175.944 174.900 0.054 0.000 1.307 176 G CA 0.038 45.167 45.100 0.048 0.000 1.016 176 G HN 0.373 nan 8.290 nan 0.000 0.503 177 A N -1.185 121.660 122.820 0.042 0.000 1.903 177 A HA -0.104 4.222 4.320 0.010 0.000 0.219 177 A C 2.568 180.163 177.584 0.019 0.000 1.191 177 A CA 2.381 54.439 52.037 0.035 0.000 0.638 177 A CB -0.846 18.165 19.000 0.017 0.000 0.823 177 A HN 0.564 nan 8.150 nan 0.000 0.451 178 V N -0.301 119.625 119.914 0.021 0.000 2.295 178 V HA -0.189 3.937 4.120 0.010 0.000 0.246 178 V C 2.817 178.934 176.094 0.037 0.000 1.049 178 V CA 2.078 64.392 62.300 0.023 0.000 1.024 178 V CB -1.464 30.376 31.823 0.029 0.000 0.648 178 V HN 0.641 nan 8.190 nan 0.000 0.447 179 G N -0.444 108.384 108.800 0.047 0.000 2.422 179 G HA2 -0.184 3.783 3.960 0.010 0.000 0.218 179 G HA3 -0.184 3.783 3.960 0.010 0.000 0.218 179 G C 1.589 176.525 174.900 0.061 0.000 1.146 179 G CA 0.781 45.916 45.100 0.059 0.000 0.769 179 G HN 0.459 nan 8.290 nan 0.000 0.547 180 L N -0.050 121.211 121.223 0.062 0.000 2.042 180 L HA -0.073 4.273 4.340 0.010 0.000 0.210 180 L C 2.967 179.781 176.870 -0.093 0.000 1.076 180 L CA 0.811 55.690 54.840 0.066 0.000 0.749 180 L CB -0.305 41.837 42.059 0.138 0.000 0.893 180 L HN 0.163 nan 8.230 nan 0.000 0.432 181 M N -0.643 118.910 119.600 -0.079 0.000 2.394 181 M HA -0.021 4.466 4.480 0.010 0.000 0.264 181 M C 2.265 178.642 176.300 0.129 0.000 1.073 181 M CA 1.247 56.534 55.300 -0.022 0.000 1.111 181 M CB -1.369 31.217 32.600 -0.023 0.000 1.401 181 M HN 0.271 nan 8.290 nan 0.000 0.448 182 G N 0.263 109.110 108.800 0.078 0.000 2.403 182 G HA2 -0.114 3.852 3.960 0.010 0.000 0.216 182 G HA3 -0.114 3.852 3.960 0.010 0.000 0.216 182 G C 1.669 176.591 174.900 0.036 0.000 1.154 182 G CA 0.277 45.421 45.100 0.073 0.000 0.784 182 G HN 0.403 nan 8.290 nan 0.000 0.538 183 I N 1.277 121.871 120.570 0.041 0.000 2.163 183 I HA -0.136 4.040 4.170 0.010 0.000 0.240 183 I C 3.310 179.441 176.117 0.024 0.000 1.081 183 I CA 0.985 62.314 61.300 0.048 0.000 1.353 183 I CB -0.245 37.819 38.000 0.107 0.000 1.054 183 I HN 0.233 nan 8.210 nan 0.000 0.407 184 A N 0.980 123.806 122.820 0.011 0.000 1.908 184 A HA -0.164 4.162 4.320 0.010 0.000 0.218 184 A C 2.425 179.923 177.584 -0.143 0.000 1.181 184 A CA 2.038 54.078 52.037 0.004 0.000 0.627 184 A CB -1.524 17.457 19.000 -0.031 0.000 0.818 184 A HN 0.482 nan 8.150 nan 0.000 0.445 185 G N -0.548 108.122 108.800 -0.217 0.000 2.440 185 G HA2 -0.031 3.935 3.960 0.010 0.000 0.218 185 G HA3 -0.031 3.935 3.960 0.010 0.000 0.218 185 G C 1.764 176.479 174.900 -0.307 0.000 1.154 185 G CA 1.590 46.354 45.100 -0.561 0.000 0.767 185 G HN 0.835 nan 8.290 nan 0.000 0.552 186 A N 0.683 123.418 122.820 -0.142 0.000 1.877 186 A HA -0.047 4.279 4.320 0.010 0.000 0.216 186 A C 2.224 179.755 177.584 -0.089 0.000 1.186 186 A CA 2.192 54.176 52.037 -0.089 0.000 0.620 186 A CB -0.465 18.514 19.000 -0.036 0.000 0.822 186 A HN 0.410 nan 8.150 nan 0.000 0.443 187 K N -0.277 120.076 120.400 -0.078 0.000 2.057 187 K HA -0.029 4.297 4.320 0.010 0.000 0.207 187 K C 1.483 178.029 176.600 -0.090 0.000 1.049 187 K CA 1.279 57.529 56.287 -0.062 0.000 0.931 187 K CB -0.302 32.176 32.500 -0.036 0.000 0.714 187 K HN 0.477 nan 8.250 nan 0.000 0.440 188 L N 0.828 121.960 121.223 -0.151 0.000 2.675 188 L HA -0.014 4.332 4.340 0.010 0.000 0.238 188 L C 1.518 178.296 176.870 -0.154 0.000 1.155 188 L CA 0.191 54.929 54.840 -0.169 0.000 0.881 188 L CB -0.048 41.840 42.059 -0.285 0.000 1.008 188 L HN 0.097 nan 8.230 nan 0.000 0.443 189 R N -0.391 120.031 120.500 -0.130 0.000 2.476 189 R HA 0.266 4.612 4.340 0.010 0.000 0.276 189 R C 1.122 177.385 176.300 -0.061 0.000 0.941 189 R CA 0.659 56.702 56.100 -0.095 0.000 1.088 189 R CB 0.916 31.158 30.300 -0.097 0.000 1.216 189 R HN 0.268 nan 8.270 nan 0.000 0.533 190 G N 0.637 109.403 108.800 -0.057 0.000 2.148 190 G HA2 -0.244 3.722 3.960 0.010 0.000 0.203 190 G HA3 -0.244 3.722 3.960 0.010 0.000 0.203 190 G C 0.311 175.192 174.900 -0.032 0.000 0.993 190 G CA -0.010 45.067 45.100 -0.039 0.000 0.661 190 G HN 0.494 nan 8.290 nan 0.000 0.518 191 A N 0.007 122.806 122.820 -0.034 0.000 2.520 191 A HA 0.666 4.992 4.320 0.010 0.000 0.235 191 A C 1.559 179.133 177.584 -0.018 0.000 1.065 191 A CA 1.495 53.518 52.037 -0.024 0.000 0.764 191 A CB 0.370 19.356 19.000 -0.023 0.000 1.002 191 A HN 1.530 nan 8.150 nan 0.000 0.502 192 G N 0.700 109.492 108.800 -0.012 0.000 2.618 192 G HA2 0.200 4.166 3.960 0.010 0.000 0.222 192 G HA3 0.200 4.166 3.960 0.010 0.000 0.222 192 G C 0.720 175.617 174.900 -0.005 0.000 1.520 192 G CA -0.058 45.037 45.100 -0.009 0.000 0.930 192 G HN 0.842 nan 8.290 nan 0.000 0.547 193 R N 0.248 120.747 120.500 -0.002 0.000 2.389 193 R HA 0.451 4.797 4.340 0.010 0.000 0.295 193 R C -0.946 175.357 176.300 0.005 0.000 1.075 193 R CA -0.031 56.071 56.100 0.002 0.000 1.005 193 R CB 0.180 30.482 30.300 0.003 0.000 0.987 193 R HN 0.225 nan 8.270 nan 0.000 0.452 194 I N 6.696 127.272 120.570 0.010 0.000 2.468 194 I HA 0.258 4.434 4.170 0.010 0.000 0.284 194 I C -0.521 175.609 176.117 0.022 0.000 1.038 194 I CA -0.576 60.733 61.300 0.016 0.000 1.083 194 I CB 1.810 39.822 38.000 0.019 0.000 1.223 194 I HN 0.525 nan 8.210 nan 0.000 0.443 195 I N 5.625 126.207 120.570 0.020 0.000 2.307 195 I HA 0.368 4.544 4.170 0.010 0.000 0.289 195 I C 0.838 176.971 176.117 0.026 0.000 1.021 195 I CA -0.216 61.095 61.300 0.019 0.000 1.224 195 I CB 1.315 39.321 38.000 0.009 0.000 1.376 195 I HN 0.577 nan 8.210 nan 0.000 0.470 196 G N 5.614 114.436 108.800 0.037 0.000 2.367 196 G HA2 0.551 4.517 3.960 0.010 0.000 0.314 196 G HA3 0.551 4.517 3.960 0.010 0.000 0.314 196 G C -0.684 174.242 174.900 0.044 0.000 1.130 196 G CA -0.315 44.816 45.100 0.051 0.000 0.864 196 G HN 0.341 nan 8.290 nan 0.000 0.486 197 V N 1.549 121.495 119.914 0.054 0.000 2.357 197 V HA 0.902 5.028 4.120 0.010 0.000 0.284 197 V C 0.641 176.838 176.094 0.172 0.000 1.018 197 V CA 0.412 62.746 62.300 0.056 0.000 0.841 197 V CB 0.693 32.509 31.823 -0.013 0.000 0.991 197 V HN 1.333 nan 8.190 nan 0.000 0.437 198 G N 2.964 111.896 108.800 0.221 0.000 2.338 198 G HA2 0.452 4.418 3.960 0.010 0.000 0.295 198 G HA3 0.452 4.418 3.960 0.010 0.000 0.295 198 G C -0.089 174.922 174.900 0.184 0.000 1.461 198 G CA 0.225 45.468 45.100 0.239 0.000 0.817 198 G HN 0.851 nan 8.290 nan 0.000 0.556 199 S N -1.294 114.476 115.700 0.117 0.000 2.628 199 S HA 0.247 4.723 4.470 0.010 0.000 0.246 199 S C 0.686 175.313 174.600 0.045 0.000 1.062 199 S CA -0.192 58.058 58.200 0.083 0.000 1.028 199 S CB 0.274 63.519 63.200 0.076 0.000 0.985 199 S HN 0.628 nan 8.310 nan 0.000 0.551 200 R N 2.653 123.173 120.500 0.032 0.000 2.458 200 R HA 0.204 4.550 4.340 0.010 0.000 0.303 200 R C -1.954 174.366 176.300 0.033 0.000 1.013 200 R CA -1.159 54.956 56.100 0.024 0.000 1.026 200 R CB -0.042 30.270 30.300 0.020 0.000 0.948 200 R HN 0.202 nan 8.270 nan 0.000 0.417 201 P HA -0.239 nan 4.420 nan 0.000 0.215 201 P C 1.155 178.470 177.300 0.024 0.000 1.163 201 P CA 1.000 64.115 63.100 0.025 0.000 0.894 201 P CB 0.066 31.776 31.700 0.017 0.000 0.791 202 I N -0.915 119.668 120.570 0.021 0.000 2.264 202 I HA -0.266 3.911 4.170 0.010 0.000 0.248 202 I C 1.828 177.964 176.117 0.031 0.000 1.111 202 I CA 1.656 62.966 61.300 0.016 0.000 1.382 202 I CB -0.791 37.221 38.000 0.020 0.000 1.060 202 I HN -0.009 nan 8.210 nan 0.000 0.418 203 C N -1.043 118.286 119.300 0.047 0.000 2.457 203 C HA -0.043 4.424 4.460 0.010 0.000 0.278 203 C C 2.791 177.830 174.990 0.082 0.000 1.309 203 C CA 0.677 59.738 59.018 0.071 0.000 1.735 203 C CB -0.877 26.904 27.740 0.069 0.000 1.992 203 C HN 0.419 nan 8.230 nan 0.000 0.493 204 V N 2.223 122.176 119.914 0.066 0.000 2.295 204 V HA -0.252 3.874 4.120 0.010 0.000 0.246 204 V C 2.596 178.731 176.094 0.067 0.000 1.049 204 V CA 2.520 64.861 62.300 0.067 0.000 1.024 204 V CB -0.943 30.912 31.823 0.054 0.000 0.648 204 V HN 0.749 nan 8.190 nan 0.000 0.447 205 E N 1.105 121.334 120.200 0.048 0.000 2.208 205 E HA -0.121 4.235 4.350 0.010 0.000 0.193 205 E C 2.049 178.684 176.600 0.059 0.000 0.988 205 E CA 1.275 57.700 56.400 0.042 0.000 0.828 205 E CB -0.345 29.361 29.700 0.009 0.000 0.763 205 E HN 0.502 nan 8.360 nan 0.000 0.478 206 A N 1.664 124.519 122.820 0.058 0.000 1.929 206 A HA 0.128 4.454 4.320 0.010 0.000 0.216 206 A C 2.495 180.201 177.584 0.204 0.000 1.176 206 A CA 1.378 53.459 52.037 0.075 0.000 0.628 206 A CB -0.670 18.396 19.000 0.111 0.000 0.816 206 A HN 0.408 nan 8.150 nan 0.000 0.444 207 A N 0.227 123.167 122.820 0.201 0.000 1.877 207 A HA -0.178 4.148 4.320 0.010 0.000 0.216 207 A C 2.112 179.801 177.584 0.176 0.000 1.186 207 A CA 1.832 54.002 52.037 0.221 0.000 0.620 207 A CB -0.470 18.621 19.000 0.151 0.000 0.822 207 A HN 0.521 nan 8.150 nan 0.000 0.443 208 K N -1.561 118.912 120.400 0.123 0.000 2.097 208 K HA -0.132 4.194 4.320 0.010 0.000 0.206 208 K C 1.786 178.426 176.600 0.067 0.000 1.049 208 K CA 1.523 57.860 56.287 0.083 0.000 0.933 208 K CB -0.373 32.167 32.500 0.067 0.000 0.717 208 K HN 0.515 nan 8.250 nan 0.000 0.442 209 F N 0.671 120.576 119.950 -0.074 0.000 2.126 209 F HA -0.238 4.295 4.527 0.010 0.000 0.299 209 F C 1.576 177.275 175.800 -0.169 0.000 1.096 209 F CA 1.469 59.363 58.000 -0.177 0.000 1.255 209 F CB -0.154 38.641 39.000 -0.342 0.000 0.997 209 F HN -0.009 nan 8.300 nan 0.000 0.479 210 Y N 0.030 120.352 120.300 0.036 0.000 2.546 210 Y HA 0.276 4.832 4.550 0.011 0.000 0.287 210 Y C 1.986 177.844 175.900 -0.069 0.000 1.158 210 Y CA 0.401 58.476 58.100 -0.042 0.000 1.307 210 Y CB 0.071 38.605 38.460 0.123 0.000 1.036 210 Y HN 0.252 nan 8.280 nan 0.000 0.532 211 G N -1.394 107.442 108.800 0.059 0.000 2.425 211 G HA2 -0.051 3.916 3.960 0.010 0.000 0.177 211 G HA3 -0.051 3.916 3.960 0.010 0.000 0.177 211 G C 0.291 175.213 174.900 0.036 0.000 0.999 211 G CA -0.444 44.672 45.100 0.027 0.000 0.723 211 G HN 0.452 nan 8.290 nan 0.000 0.491 212 A N 1.100 123.959 122.820 0.065 0.000 2.546 212 A HA 0.544 4.870 4.320 0.010 0.000 0.243 212 A C 1.594 179.199 177.584 0.034 0.000 1.063 212 A CA 1.777 53.846 52.037 0.054 0.000 0.757 212 A CB 0.235 19.278 19.000 0.072 0.000 0.991 212 A HN 1.369 nan 8.150 nan 0.000 0.503 213 T N -0.889 113.680 114.554 0.024 0.000 3.014 213 T HA 0.276 4.632 4.350 0.010 0.000 0.250 213 T C -0.107 174.604 174.700 0.018 0.000 1.060 213 T CA 0.831 62.941 62.100 0.016 0.000 1.040 213 T CB -0.201 68.672 68.868 0.009 0.000 0.971 213 T HN 0.618 nan 8.240 nan 0.000 0.497 214 D N 0.251 120.664 120.400 0.021 0.000 2.857 214 D HA 0.583 5.229 4.640 0.010 0.000 0.227 214 D C -1.349 174.966 176.300 0.025 0.000 1.192 214 D CA -0.611 53.400 54.000 0.019 0.000 0.857 214 D CB 1.804 42.612 40.800 0.012 0.000 1.645 214 D HN 0.021 nan 8.370 nan 0.000 0.482 215 I N 1.910 122.495 120.570 0.025 0.000 2.498 215 I HA 0.375 4.551 4.170 0.010 0.000 0.290 215 I C -0.888 175.240 176.117 0.019 0.000 1.032 215 I CA -0.539 60.780 61.300 0.032 0.000 1.073 215 I CB 1.535 39.561 38.000 0.043 0.000 1.251 215 I HN 0.351 nan 8.210 nan 0.000 0.426 216 L N 5.668 126.895 121.223 0.008 0.000 2.313 216 L HA 0.469 4.815 4.340 0.010 0.000 0.283 216 L C 0.024 176.889 176.870 -0.008 0.000 1.013 216 L CA -0.433 54.393 54.840 -0.024 0.000 0.816 216 L CB 1.895 43.908 42.059 -0.077 0.000 1.236 216 L HN 0.595 nan 8.230 nan 0.000 0.419 217 N N 1.048 119.757 118.700 0.016 0.000 2.419 217 N HA 0.181 4.927 4.740 0.010 0.000 0.277 217 N C 0.392 175.950 175.510 0.080 0.000 1.006 217 N CA -0.537 52.570 53.050 0.096 0.000 0.923 217 N CB 1.046 39.583 38.487 0.084 0.000 1.140 217 N HN 0.393 nan 8.380 nan 0.000 0.488 218 Y N 2.598 122.887 120.300 -0.019 0.000 2.193 218 Y HA -0.258 4.298 4.550 0.010 0.000 0.285 218 Y C 2.015 177.908 175.900 -0.013 0.000 1.166 218 Y CA 1.345 59.425 58.100 -0.033 0.000 1.181 218 Y CB -0.180 38.257 38.460 -0.039 0.000 0.976 218 Y HN 0.652 nan 8.280 nan 0.000 0.520 219 K N 0.177 120.673 120.400 0.160 0.000 2.589 219 K HA -0.040 4.287 4.320 0.010 0.000 0.192 219 K C 0.159 176.796 176.600 0.061 0.000 1.029 219 K CA 1.209 57.552 56.287 0.093 0.000 1.031 219 K CB -0.527 32.016 32.500 0.071 0.000 0.821 219 K HN 0.424 nan 8.250 nan 0.000 0.502 220 N N 0.675 119.404 118.700 0.048 0.000 2.275 220 N HA 0.147 4.893 4.740 0.010 0.000 0.236 220 N C -0.461 175.063 175.510 0.023 0.000 1.154 220 N CA -0.193 52.875 53.050 0.030 0.000 0.866 220 N CB 1.218 39.717 38.487 0.020 0.000 1.093 220 N HN 0.406 nan 8.380 nan 0.000 0.515 221 G N 0.438 109.257 108.800 0.033 0.000 2.440 221 G HA2 -0.184 3.782 3.960 0.010 0.000 0.684 221 G HA3 -0.184 3.782 3.960 0.010 0.000 0.684 221 G C -1.376 173.544 174.900 0.033 0.000 1.309 221 G CA -0.929 44.198 45.100 0.045 0.000 0.931 221 G HN 0.278 nan 8.290 nan 0.000 0.612 222 H N 0.896 119.955 119.070 -0.019 0.000 2.815 222 H HA 0.166 4.728 4.556 0.010 0.000 0.350 222 H C 1.763 177.034 175.328 -0.094 0.000 1.080 222 H CA 0.187 56.211 56.048 -0.041 0.000 1.433 222 H CB 0.517 30.270 29.762 -0.013 0.000 1.432 222 H HN 0.347 nan 8.280 nan 0.000 0.592 223 I N 5.188 125.483 120.570 -0.457 0.000 2.194 223 I HA -0.283 3.893 4.170 0.010 0.000 0.246 223 I C 2.677 178.777 176.117 -0.028 0.000 1.093 223 I CA 0.743 61.860 61.300 -0.305 0.000 1.355 223 I CB -1.181 36.534 38.000 -0.474 0.000 1.046 223 I HN 0.414 nan 8.210 nan 0.000 0.413 224 V N 1.051 121.101 119.914 0.227 0.000 2.343 224 V HA -0.247 3.879 4.120 0.010 0.000 0.247 224 V C 2.213 178.370 176.094 0.105 0.000 1.051 224 V CA 1.860 64.266 62.300 0.176 0.000 1.036 224 V CB -0.660 31.280 31.823 0.196 0.000 0.654 224 V HN 0.332 nan 8.190 nan 0.000 0.451 225 D N -0.398 120.080 120.400 0.130 0.000 2.144 225 D HA -0.162 4.485 4.640 0.010 0.000 0.200 225 D C 2.334 178.655 176.300 0.035 0.000 0.978 225 D CA 1.139 55.175 54.000 0.059 0.000 0.833 225 D CB -0.172 40.662 40.800 0.058 0.000 0.961 225 D HN 0.526 nan 8.370 nan 0.000 0.470 226 Q N 0.319 120.133 119.800 0.024 0.000 2.050 226 Q HA -0.089 4.257 4.340 0.010 0.000 0.202 226 Q C 2.477 178.477 176.000 -0.001 0.000 0.980 226 Q CA 0.880 56.682 55.803 -0.001 0.000 0.840 226 Q CB -0.045 28.674 28.738 -0.032 0.000 0.898 226 Q HN 0.139 nan 8.270 nan 0.000 0.424 227 V N 0.952 120.864 119.914 -0.003 0.000 2.332 227 V HA -0.278 3.848 4.120 0.010 0.000 0.248 227 V C 2.256 178.356 176.094 0.010 0.000 1.055 227 V CA 1.426 63.727 62.300 0.001 0.000 1.038 227 V CB -0.426 31.399 31.823 0.003 0.000 0.651 227 V HN 0.430 nan 8.190 nan 0.000 0.450 228 M N -0.736 118.874 119.600 0.016 0.000 2.229 228 M HA -0.089 4.397 4.480 0.010 0.000 0.264 228 M C 2.101 178.408 176.300 0.011 0.000 1.063 228 M CA 1.509 56.818 55.300 0.015 0.000 1.114 228 M CB -1.024 31.587 32.600 0.018 0.000 1.387 228 M HN 0.278 nan 8.290 nan 0.000 0.420 229 K N 0.369 120.775 120.400 0.010 0.000 2.076 229 K HA 0.092 4.418 4.320 0.010 0.000 0.204 229 K C 2.113 178.717 176.600 0.007 0.000 1.051 229 K CA 0.866 57.158 56.287 0.008 0.000 0.949 229 K CB -0.701 31.804 32.500 0.009 0.000 0.726 229 K HN 0.367 nan 8.250 nan 0.000 0.443 230 L N 1.368 122.594 121.223 0.006 0.000 2.191 230 L HA -0.114 4.232 4.340 0.010 0.000 0.212 230 L C 1.812 178.685 176.870 0.005 0.000 1.103 230 L CA 1.562 56.405 54.840 0.005 0.000 0.769 230 L CB -0.669 41.392 42.059 0.003 0.000 0.908 230 L HN 0.268 nan 8.230 nan 0.000 0.438 231 T N -4.874 109.684 114.554 0.007 0.000 3.176 231 T HA 0.144 4.500 4.350 0.010 0.000 0.263 231 T C 0.641 175.345 174.700 0.007 0.000 1.021 231 T CA -0.481 61.623 62.100 0.007 0.000 0.905 231 T CB -0.148 68.726 68.868 0.009 0.000 1.057 231 T HN 0.248 nan 8.240 nan 0.000 0.558 232 N N 1.639 120.343 118.700 0.006 0.000 2.721 232 N HA -0.212 4.534 4.740 0.010 0.000 0.249 232 N C 1.177 176.691 175.510 0.007 0.000 1.072 232 N CA 1.179 54.232 53.050 0.006 0.000 0.710 232 N CB -1.687 36.803 38.487 0.005 0.000 0.993 232 N HN 1.059 nan 8.380 nan 0.000 0.547 233 G N -0.839 107.966 108.800 0.009 0.000 2.168 233 G HA2 -0.395 3.571 3.960 0.010 0.000 0.263 233 G HA3 -0.395 3.571 3.960 0.010 0.000 0.263 233 G C 0.927 175.834 174.900 0.011 0.000 0.977 233 G CA 1.018 46.124 45.100 0.010 0.000 0.659 233 G HN 0.558 nan 8.290 nan 0.000 0.533 234 K N 0.186 120.592 120.400 0.010 0.000 2.314 234 K HA 0.397 4.723 4.320 0.010 0.000 0.198 234 K C 1.740 178.348 176.600 0.014 0.000 1.045 234 K CA 0.621 56.914 56.287 0.011 0.000 0.988 234 K CB 0.155 32.659 32.500 0.008 0.000 0.783 234 K HN 1.420 nan 8.250 nan 0.000 0.484 235 G N 1.149 109.959 108.800 0.016 0.000 2.632 235 G HA2 -0.247 3.719 3.960 0.010 0.000 0.224 235 G HA3 -0.247 3.719 3.960 0.010 0.000 0.224 235 G C -0.450 174.461 174.900 0.018 0.000 1.341 235 G CA -0.371 44.741 45.100 0.020 0.000 0.880 235 G HN 0.298 nan 8.290 nan 0.000 0.566 236 V N -3.529 116.397 119.914 0.021 0.000 3.040 236 V HA 0.801 4.927 4.120 0.010 0.000 0.312 236 V C 0.813 176.920 176.094 0.021 0.000 1.115 236 V CA 0.321 62.632 62.300 0.018 0.000 0.998 236 V CB 1.985 33.819 31.823 0.018 0.000 1.042 236 V HN 0.718 nan 8.190 nan 0.000 0.433 237 D N 0.850 121.260 120.400 0.016 0.000 2.183 237 D HA 0.042 4.688 4.640 0.010 0.000 0.203 237 D C 0.498 176.811 176.300 0.022 0.000 0.969 237 D CA 1.275 55.285 54.000 0.016 0.000 0.842 237 D CB 0.245 41.050 40.800 0.008 0.000 0.957 237 D HN 0.465 nan 8.370 nan 0.000 0.484 238 R N -0.265 120.248 120.500 0.022 0.000 2.740 238 R HA 0.577 4.923 4.340 0.010 0.000 0.273 238 R C -1.058 175.259 176.300 0.028 0.000 0.998 238 R CA -0.754 55.361 56.100 0.025 0.000 0.900 238 R CB 2.486 32.795 30.300 0.015 0.000 1.223 238 R HN -0.233 nan 8.270 nan 0.000 0.466 239 V N 3.152 123.086 119.914 0.034 0.000 2.623 239 V HA 0.511 4.638 4.120 0.010 0.000 0.304 239 V C -0.223 175.894 176.094 0.039 0.000 1.054 239 V CA -0.691 61.632 62.300 0.037 0.000 0.882 239 V CB 2.380 34.230 31.823 0.044 0.000 1.002 239 V HN 0.562 nan 8.190 nan 0.000 0.424 240 I N 5.061 125.655 120.570 0.039 0.000 2.339 240 I HA 0.449 4.625 4.170 0.010 0.000 0.290 240 I C -0.174 175.976 176.117 0.055 0.000 0.994 240 I CA -0.370 60.956 61.300 0.043 0.000 1.191 240 I CB 1.732 39.755 38.000 0.038 0.000 1.343 240 I HN 0.478 nan 8.210 nan 0.000 0.458 241 M N 5.715 125.355 119.600 0.066 0.000 2.151 241 M HA 0.331 4.817 4.480 0.010 0.000 0.349 241 M C 0.696 177.035 176.300 0.066 0.000 1.284 241 M CA -0.026 55.322 55.300 0.080 0.000 1.173 241 M CB 1.408 34.079 32.600 0.118 0.000 1.469 241 M HN 0.796 nan 8.290 nan 0.000 0.439 242 A N 2.813 125.667 122.820 0.056 0.000 1.993 242 A HA 0.625 4.951 4.320 0.010 0.000 0.207 242 A C 0.921 178.520 177.584 0.026 0.000 1.224 242 A CA 0.654 52.717 52.037 0.044 0.000 0.749 242 A CB 0.334 19.366 19.000 0.052 0.000 0.884 242 A HN 0.768 nan 8.150 nan 0.000 0.467 243 G N -3.000 105.820 108.800 0.034 0.000 2.708 243 G HA2 0.636 4.602 3.960 0.010 0.000 0.289 243 G HA3 0.636 4.602 3.960 0.010 0.000 0.289 243 G C -0.106 174.816 174.900 0.037 0.000 1.416 243 G CA -0.202 44.910 45.100 0.021 0.000 0.829 243 G HN 1.666 nan 8.290 nan 0.000 0.480 244 G N -1.851 106.964 108.800 0.026 0.000 2.525 244 G HA2 0.484 4.450 3.960 0.010 0.000 0.685 244 G HA3 0.484 4.450 3.960 0.010 0.000 0.685 244 G C 0.374 175.307 174.900 0.054 0.000 1.290 244 G CA 0.044 45.174 45.100 0.050 0.000 0.915 244 G HN 1.840 nan 8.290 nan 0.000 0.548 245 G N -1.179 107.668 108.800 0.079 0.000 2.563 245 G HA2 0.606 4.573 3.960 0.010 0.000 0.283 245 G HA3 0.606 4.573 3.960 0.010 0.000 0.283 245 G C 1.528 176.528 174.900 0.167 0.000 1.309 245 G CA 1.054 46.215 45.100 0.100 0.000 1.022 245 G HN 2.016 nan 8.290 nan 0.000 0.501 246 S N -0.591 115.199 115.700 0.151 0.000 2.507 246 S HA -0.114 4.362 4.470 0.010 0.000 0.235 246 S C 1.706 176.331 174.600 0.042 0.000 0.988 246 S CA 1.354 59.609 58.200 0.091 0.000 0.944 246 S CB -0.113 63.091 63.200 0.007 0.000 0.762 246 S HN 0.773 nan 8.310 nan 0.000 0.526 247 E N 2.388 122.628 120.200 0.067 0.000 2.418 247 E HA -0.139 4.217 4.350 0.010 0.000 0.197 247 E C 1.615 178.261 176.600 0.075 0.000 1.026 247 E CA 1.351 57.788 56.400 0.062 0.000 0.862 247 E CB -1.130 28.621 29.700 0.085 0.000 0.799 247 E HN 0.740 nan 8.360 nan 0.000 0.518 248 T N -0.536 114.077 114.554 0.098 0.000 2.962 248 T HA -0.108 4.248 4.350 0.010 0.000 0.270 248 T C 1.898 176.641 174.700 0.071 0.000 1.088 248 T CA 0.858 63.018 62.100 0.099 0.000 1.127 248 T CB -0.284 68.662 68.868 0.129 0.000 0.883 248 T HN 0.140 nan 8.240 nan 0.000 0.493 249 L N 1.579 122.824 121.223 0.036 0.000 2.027 249 L HA 0.106 4.452 4.340 0.010 0.000 0.206 249 L C 2.722 179.579 176.870 -0.022 0.000 1.074 249 L CA 2.012 56.842 54.840 -0.016 0.000 0.745 249 L CB -1.225 40.776 42.059 -0.097 0.000 0.898 249 L HN 0.344 nan 8.230 nan 0.000 0.433 250 S N -1.169 114.521 115.700 -0.016 0.000 2.382 250 S HA -0.228 4.249 4.470 0.010 0.000 0.228 250 S C 1.918 176.539 174.600 0.035 0.000 1.027 250 S CA 1.510 59.706 58.200 -0.007 0.000 0.991 250 S CB -0.228 62.972 63.200 0.001 0.000 0.823 250 S HN 0.703 nan 8.310 nan 0.000 0.469 251 Q N 0.364 120.203 119.800 0.064 0.000 2.119 251 Q HA 0.014 4.361 4.340 0.010 0.000 0.201 251 Q C 2.517 178.555 176.000 0.064 0.000 0.972 251 Q CA 1.344 57.201 55.803 0.090 0.000 0.847 251 Q CB -0.363 28.435 28.738 0.100 0.000 0.903 251 Q HN 0.679 nan 8.270 nan 0.000 0.433 252 A N 0.579 123.430 122.820 0.052 0.000 1.873 252 A HA -0.122 4.205 4.320 0.010 0.000 0.215 252 A C 2.355 179.975 177.584 0.059 0.000 1.186 252 A CA 1.248 53.316 52.037 0.051 0.000 0.616 252 A CB -0.671 18.358 19.000 0.049 0.000 0.823 252 A HN 0.201 nan 8.150 nan 0.000 0.442 253 V N 0.068 120.015 119.914 0.054 0.000 2.407 253 V HA -0.206 3.921 4.120 0.010 0.000 0.248 253 V C 2.698 178.850 176.094 0.097 0.000 1.055 253 V CA 2.273 64.628 62.300 0.092 0.000 1.049 253 V CB -0.753 31.108 31.823 0.065 0.000 0.662 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 S N 0.574 116.316 115.700 0.071 0.000 2.423 254 S HA -0.092 4.385 4.470 0.010 0.000 0.231 254 S C 1.737 176.371 174.600 0.057 0.000 1.014 254 S CA 1.894 60.132 58.200 0.063 0.000 0.965 254 S CB -0.221 63.010 63.200 0.051 0.000 0.785 254 S HN 0.792 nan 8.310 nan 0.000 0.495 255 M N -0.562 119.072 119.600 0.056 0.000 2.333 255 M HA 0.400 4.886 4.480 0.010 0.000 0.257 255 M C 0.293 176.620 176.300 0.045 0.000 1.078 255 M CA 0.045 55.372 55.300 0.046 0.000 1.005 255 M CB 0.150 32.773 32.600 0.039 0.000 1.444 255 M HN -0.042 nan 8.290 nan 0.000 0.496 256 V N 2.980 122.928 119.914 0.058 0.000 2.607 256 V HA 0.291 4.417 4.120 0.010 0.000 0.289 256 V C -0.028 176.101 176.094 0.058 0.000 1.053 256 V CA -0.524 61.811 62.300 0.058 0.000 0.996 256 V CB 1.430 33.296 31.823 0.073 0.000 0.995 256 V HN 0.382 nan 8.190 nan 0.000 0.476 257 K N 5.886 126.313 120.400 0.045 0.000 2.180 257 K HA 0.323 4.649 4.320 0.010 0.000 0.251 257 K C -2.484 174.142 176.600 0.043 0.000 1.014 257 K CA -1.291 55.018 56.287 0.037 0.000 0.913 257 K CB 0.121 32.635 32.500 0.024 0.000 1.008 257 K HN 0.468 nan 8.250 nan 0.000 0.490 258 P HA -0.022 nan 4.420 nan 0.000 0.268 258 P C 0.295 177.616 177.300 0.034 0.000 1.204 258 P CA 0.780 63.901 63.100 0.036 0.000 0.768 258 P CB 0.596 32.309 31.700 0.022 0.000 0.842 259 G N 1.768 110.606 108.800 0.064 0.000 2.159 259 G HA2 -0.157 3.809 3.960 0.010 0.000 0.256 259 G HA3 -0.157 3.809 3.960 0.010 0.000 0.256 259 G C 0.613 175.539 174.900 0.043 0.000 0.977 259 G CA -0.152 44.972 45.100 0.041 0.000 0.652 259 G HN 0.870 nan 8.290 nan 0.000 0.531 260 G N -0.876 107.959 108.800 0.059 0.000 2.557 260 G HA2 0.685 4.652 3.960 0.010 0.000 0.292 260 G HA3 0.685 4.652 3.960 0.010 0.000 0.292 260 G C -0.248 174.696 174.900 0.073 0.000 1.237 260 G CA -0.698 44.435 45.100 0.056 0.000 0.978 260 G HN 0.723 nan 8.290 nan 0.000 0.498 261 I N -0.236 120.372 120.570 0.063 0.000 2.533 261 I HA 0.337 4.513 4.170 0.010 0.000 0.290 261 I C -0.775 175.379 176.117 0.062 0.000 1.056 261 I CA -0.510 60.830 61.300 0.067 0.000 1.057 261 I CB 2.449 40.478 38.000 0.048 0.000 1.240 261 I HN 0.181 nan 8.210 nan 0.000 0.423 262 I N 4.115 124.728 120.570 0.072 0.000 2.354 262 I HA 0.270 4.446 4.170 0.010 0.000 0.292 262 I C 0.056 176.203 176.117 0.051 0.000 0.989 262 I CA -0.242 61.094 61.300 0.061 0.000 1.188 262 I CB 1.852 39.892 38.000 0.066 0.000 1.342 262 I HN 0.455 nan 8.210 nan 0.000 0.457 263 S N 5.555 121.281 115.700 0.042 0.000 2.594 263 S HA 0.337 4.813 4.470 0.010 0.000 0.322 263 S C -0.588 174.042 174.600 0.050 0.000 1.085 263 S CA -0.667 57.552 58.200 0.032 0.000 1.116 263 S CB 0.343 63.548 63.200 0.008 0.000 0.979 263 S HN 0.634 nan 8.310 nan 0.000 0.465 264 N N 3.971 122.711 118.700 0.067 0.000 2.438 264 N HA 0.467 5.214 4.740 0.010 0.000 0.282 264 N C 0.425 175.994 175.510 0.098 0.000 1.037 264 N CA -0.472 52.640 53.050 0.102 0.000 0.942 264 N CB 0.632 39.207 38.487 0.147 0.000 1.136 264 N HN 0.713 nan 8.380 nan 0.000 0.481 265 I N -0.968 119.655 120.570 0.089 0.000 3.994 265 I HA 0.414 4.590 4.170 0.010 0.000 0.323 265 I C -0.283 175.866 176.117 0.053 0.000 1.501 265 I CA -0.623 60.726 61.300 0.081 0.000 1.112 265 I CB -0.009 38.040 38.000 0.082 0.000 1.254 265 I HN 0.268 nan 8.210 nan 0.000 0.495 266 N N 2.261 120.977 118.700 0.027 0.000 2.414 266 N HA 0.063 4.810 4.740 0.010 0.000 0.256 266 N C -0.938 174.500 175.510 -0.119 0.000 1.029 266 N CA -0.337 52.656 53.050 -0.094 0.000 0.948 266 N CB 0.652 38.988 38.487 -0.252 0.000 1.102 266 N HN 0.248 nan 8.380 nan 0.000 0.496 267 Y N 5.756 125.956 120.300 -0.167 0.000 2.637 267 Y HA 0.114 4.671 4.550 0.011 0.000 0.350 267 Y C -0.150 175.575 175.900 -0.291 0.000 1.069 267 Y CA -0.513 57.515 58.100 -0.120 0.000 1.397 267 Y CB -0.656 37.795 38.460 -0.015 0.000 1.163 267 Y HN 0.470 nan 8.280 nan 0.000 0.527 268 H N 5.194 124.380 119.070 0.193 0.000 2.722 268 H HA 0.099 4.661 4.556 0.010 0.000 0.328 268 H C 1.173 176.400 175.328 -0.169 0.000 1.067 268 H CA 0.666 56.698 56.048 -0.026 0.000 1.447 268 H CB 1.190 30.966 29.762 0.023 0.000 1.469 268 H HN 0.935 nan 8.280 nan 0.000 0.544 269 G N 2.639 111.315 108.800 -0.207 0.000 2.771 269 G HA2 -0.170 3.796 3.960 0.010 0.000 0.214 269 G HA3 -0.170 3.796 3.960 0.010 0.000 0.214 269 G C 0.356 175.224 174.900 -0.053 0.000 1.331 269 G CA 1.052 46.015 45.100 -0.229 0.000 0.812 269 G HN 0.593 nan 8.290 nan 0.000 0.628 270 S N -3.392 112.310 115.700 0.003 0.000 2.552 270 S HA 0.546 5.023 4.470 0.010 0.000 0.272 270 S C 0.112 174.723 174.600 0.019 0.000 1.150 270 S CA 0.482 58.696 58.200 0.022 0.000 0.849 270 S CB 1.070 64.284 63.200 0.022 0.000 1.113 270 S HN 1.937 nan 8.310 nan 0.000 0.458 271 G N 2.764 111.573 108.800 0.015 0.000 2.261 271 G HA2 0.035 4.001 3.960 0.010 0.000 0.228 271 G HA3 0.035 4.001 3.960 0.010 0.000 0.228 271 G C 0.133 175.029 174.900 -0.007 0.000 2.090 271 G CA 1.223 46.325 45.100 0.004 0.000 1.588 271 G HN 1.397 nan 8.290 nan 0.000 0.520 272 D N -1.458 118.930 120.400 -0.020 0.000 4.379 272 D HA -0.012 4.634 4.640 0.010 0.000 0.170 272 D C 1.757 178.022 176.300 -0.058 0.000 0.400 272 D CA 1.552 55.528 54.000 -0.040 0.000 0.611 272 D CB -1.393 39.387 40.800 -0.033 0.000 1.629 272 D HN 1.550 nan 8.370 nan 0.000 0.064 273 A N 1.231 124.026 122.820 -0.042 0.000 2.340 273 A HA -0.125 4.201 4.320 0.010 0.000 0.219 273 A C 1.308 178.849 177.584 -0.072 0.000 1.207 273 A CA 0.931 52.943 52.037 -0.042 0.000 0.684 273 A CB -1.060 17.930 19.000 -0.016 0.000 0.803 273 A HN 0.434 nan 8.150 nan 0.000 0.506 274 L N 0.392 121.547 121.223 -0.113 0.000 2.451 274 L HA 0.182 4.528 4.340 0.010 0.000 0.272 274 L C 0.099 176.882 176.870 -0.144 0.000 1.258 274 L CA -0.449 54.294 54.840 -0.163 0.000 1.132 274 L CB -0.265 41.662 42.059 -0.220 0.000 1.361 274 L HN 0.409 nan 8.230 nan 0.000 0.438 275 L N 3.930 125.082 121.223 -0.119 0.000 2.334 275 L HA 0.518 4.864 4.340 0.010 0.000 0.277 275 L C -0.246 176.528 176.870 -0.160 0.000 1.075 275 L CA 0.082 54.851 54.840 -0.118 0.000 0.804 275 L CB 1.103 43.118 42.059 -0.073 0.000 1.174 275 L HN 0.225 nan 8.230 nan 0.000 0.438 276 I N 6.703 127.144 120.570 -0.215 0.000 2.339 276 I HA 0.352 4.529 4.170 0.010 0.000 0.290 276 I C -1.960 174.056 176.117 -0.168 0.000 0.994 276 I CA -1.808 59.305 61.300 -0.312 0.000 1.191 276 I CB 1.638 39.250 38.000 -0.647 0.000 1.343 276 I HN 0.569 nan 8.210 nan 0.000 0.458 277 P HA 0.121 nan 4.420 nan 0.000 0.276 277 P C 0.381 177.733 177.300 0.087 0.000 1.264 277 P CA -0.229 62.872 63.100 0.002 0.000 0.769 277 P CB 1.102 32.812 31.700 0.017 0.000 0.840 278 R N 3.072 123.627 120.500 0.092 0.000 2.115 278 R HA -0.144 4.203 4.340 0.010 0.000 0.239 278 R C 1.555 177.951 176.300 0.160 0.000 1.133 278 R CA 2.144 58.338 56.100 0.156 0.000 0.935 278 R CB -0.759 29.599 30.300 0.096 0.000 0.853 278 R HN 0.228 nan 8.270 nan 0.000 0.433 279 V N 1.136 121.109 119.914 0.098 0.000 2.261 279 V HA -0.220 3.906 4.120 0.010 0.000 0.246 279 V C 2.086 178.235 176.094 0.092 0.000 1.047 279 V CA 2.239 64.584 62.300 0.075 0.000 1.015 279 V CB -0.577 31.274 31.823 0.046 0.000 0.642 279 V HN 0.394 nan 8.190 nan 0.000 0.446 280 E N -1.256 119.008 120.200 0.106 0.000 2.204 280 E HA -0.221 4.135 4.350 0.010 0.000 0.195 280 E C 1.606 178.323 176.600 0.195 0.000 0.990 280 E CA 0.932 57.402 56.400 0.117 0.000 0.821 280 E CB -0.265 29.494 29.700 0.099 0.000 0.750 280 E HN 0.774 nan 8.360 nan 0.000 0.477 281 W N 0.706 122.006 121.300 -0.000 0.000 3.405 281 W HA 0.261 4.926 4.660 0.009 0.000 0.300 281 W C 0.849 177.364 176.519 -0.006 0.000 1.286 281 W CA 0.646 57.989 57.345 -0.002 0.000 1.762 281 W CB -0.106 29.349 29.460 -0.008 0.000 1.087 281 W HN 0.120 nan 8.180 nan 0.000 0.703 282 G N 0.901 109.720 108.800 0.031 0.000 2.283 282 G HA2 -0.353 3.613 3.960 0.010 0.000 0.280 282 G HA3 -0.353 3.613 3.960 0.010 0.000 0.280 282 G C 0.798 175.628 174.900 -0.116 0.000 1.029 282 G CA 0.064 45.122 45.100 -0.071 0.000 0.840 282 G HN 0.592 nan 8.290 nan 0.000 0.505 283 C N -2.532 116.764 119.300 -0.008 0.000 4.297 283 C HA -0.010 4.456 4.460 0.010 0.000 0.290 283 C C 2.426 177.340 174.990 -0.125 0.000 1.444 283 C CA 1.512 60.535 59.018 0.008 0.000 1.982 283 C CB -1.695 26.034 27.740 -0.017 0.000 1.276 283 C HN 2.764 nan 8.230 nan 0.000 0.797 284 G N -1.385 107.121 108.800 -0.490 0.000 2.141 284 G HA2 -0.281 3.685 3.960 0.010 0.000 0.242 284 G HA3 -0.281 3.685 3.960 0.010 0.000 0.242 284 G C 0.135 174.530 174.900 -0.842 0.000 0.982 284 G CA 0.483 44.878 45.100 -1.176 0.000 0.662 284 G HN 0.691 nan 8.290 nan 0.000 0.527 285 M N -0.273 118.969 119.600 -0.598 0.000 2.504 285 M HA 0.433 4.919 4.480 0.010 0.000 0.370 285 M C 1.702 177.787 176.300 -0.358 0.000 1.110 285 M CA 0.601 55.638 55.300 -0.439 0.000 0.938 285 M CB 1.101 33.548 32.600 -0.253 0.000 1.460 285 M HN 0.399 nan 8.290 nan 0.000 0.535 286 A N -1.074 121.508 122.820 -0.397 0.000 2.307 286 A HA 0.112 4.438 4.320 0.010 0.000 0.218 286 A C 0.178 177.732 177.584 -0.050 0.000 1.228 286 A CA 0.201 52.133 52.037 -0.175 0.000 0.857 286 A CB -0.834 18.076 19.000 -0.149 0.000 0.897 286 A HN 0.720 nan 8.150 nan 0.000 0.495 287 H N -0.798 118.148 119.070 -0.207 0.000 2.741 287 H HA -0.147 4.415 4.556 0.010 0.000 0.305 287 H C -0.253 175.047 175.328 -0.046 0.000 1.169 287 H CA 1.288 57.270 56.048 -0.112 0.000 1.144 287 H CB -1.535 28.186 29.762 -0.068 0.000 1.397 287 H HN 0.545 nan 8.280 nan 0.000 0.409 288 K N 1.398 121.815 120.400 0.029 0.000 2.244 288 K HA 0.188 4.514 4.320 0.010 0.000 0.263 288 K C 0.031 176.784 176.600 0.254 0.000 1.103 288 K CA -0.261 56.122 56.287 0.160 0.000 0.966 288 K CB 0.924 33.570 32.500 0.243 0.000 1.429 288 K HN 0.133 nan 8.250 nan 0.000 0.434 289 T N 3.171 117.830 114.554 0.175 0.000 2.916 289 T HA 0.190 4.546 4.350 0.010 0.000 0.303 289 T C 0.487 175.281 174.700 0.157 0.000 1.025 289 T CA 0.108 62.307 62.100 0.165 0.000 1.142 289 T CB 0.453 69.389 68.868 0.114 0.000 0.947 289 T HN 0.333 nan 8.240 nan 0.000 0.544 290 I N 3.667 124.325 120.570 0.147 0.000 2.382 290 I HA 0.392 4.569 4.170 0.010 0.000 0.286 290 I C 0.243 176.399 176.117 0.064 0.000 1.002 290 I CA -0.713 60.640 61.300 0.089 0.000 1.135 290 I CB 1.240 39.269 38.000 0.047 0.000 1.288 290 I HN 0.393 nan 8.210 nan 0.000 0.448 291 K N 4.093 124.526 120.400 0.054 0.000 2.350 291 K HA 0.899 5.225 4.320 0.010 0.000 0.241 291 K C -0.378 176.252 176.600 0.050 0.000 0.994 291 K CA -1.031 55.286 56.287 0.050 0.000 0.839 291 K CB 2.770 35.294 32.500 0.042 0.000 1.244 291 K HN 0.767 nan 8.250 nan 0.000 0.443 292 G N -0.109 108.729 108.800 0.064 0.000 2.682 292 G HA2 0.533 4.499 3.960 0.010 0.000 0.300 292 G HA3 0.533 4.499 3.960 0.010 0.000 0.300 292 G C -1.265 173.710 174.900 0.125 0.000 1.396 292 G CA -0.501 44.651 45.100 0.086 0.000 1.104 292 G HN 0.734 nan 8.290 nan 0.000 0.587 293 G N 0.078 108.980 108.800 0.171 0.000 2.698 293 G HA2 0.662 4.628 3.960 0.010 0.000 0.293 293 G HA3 0.662 4.628 3.960 0.010 0.000 0.293 293 G C -1.258 173.780 174.900 0.230 0.000 1.437 293 G CA -0.835 44.416 45.100 0.251 0.000 0.852 293 G HN 1.301 nan 8.290 nan 0.000 0.499 294 L N 1.679 122.986 121.223 0.140 0.000 2.456 294 L HA 0.490 4.836 4.340 0.010 0.000 0.272 294 L C 1.351 178.147 176.870 -0.122 0.000 1.189 294 L CA -0.974 53.847 54.840 -0.031 0.000 0.846 294 L CB 0.178 42.183 42.059 -0.089 0.000 1.111 294 L HN 0.874 nan 8.230 nan 0.000 0.475 295 C N 4.429 123.620 119.300 -0.181 0.000 2.634 295 C HA 0.375 4.841 4.460 0.010 0.000 0.417 295 C C -1.965 172.829 174.990 -0.327 0.000 1.334 295 C CA -1.325 57.524 59.018 -0.282 0.000 1.829 295 C CB -0.666 26.973 27.740 -0.168 0.000 2.665 295 C HN 0.771 nan 8.230 nan 0.000 0.614 296 P HA 0.537 nan 4.420 nan 0.000 0.272 296 P C 0.466 177.709 177.300 -0.096 0.000 1.230 296 P CA 0.643 63.608 63.100 -0.225 0.000 0.788 296 P CB 0.660 32.251 31.700 -0.182 0.000 0.949 297 G N -1.022 107.773 108.800 -0.008 0.000 3.058 297 G HA2 0.682 4.648 3.960 0.010 0.000 0.282 297 G HA3 0.682 4.648 3.960 0.010 0.000 0.282 297 G C -0.488 174.540 174.900 0.213 0.000 1.248 297 G CA -0.479 44.658 45.100 0.062 0.000 0.822 297 G HN 0.794 nan 8.290 nan 0.000 0.579 298 G N -1.277 107.676 108.800 0.256 0.000 2.746 298 G HA2 -0.037 3.929 3.960 0.010 0.000 0.685 298 G HA3 -0.037 3.929 3.960 0.010 0.000 0.685 298 G C 0.762 175.760 174.900 0.164 0.000 1.350 298 G CA 0.676 46.005 45.100 0.382 0.000 0.837 298 G HN 0.975 nan 8.290 nan 0.000 0.564 299 R N -0.022 120.523 120.500 0.076 0.000 2.094 299 R HA -0.104 4.243 4.340 0.010 0.000 0.239 299 R C 2.766 179.082 176.300 0.027 0.000 1.137 299 R CA 2.418 58.542 56.100 0.041 0.000 0.943 299 R CB -0.376 29.943 30.300 0.032 0.000 0.850 299 R HN 0.788 nan 8.270 nan 0.000 0.433 300 L N 1.177 122.382 121.223 -0.029 0.000 2.012 300 L HA -0.185 4.161 4.340 0.010 0.000 0.210 300 L C 2.508 179.397 176.870 0.031 0.000 1.073 300 L CA 2.057 56.889 54.840 -0.013 0.000 0.748 300 L CB -0.646 41.379 42.059 -0.056 0.000 0.891 300 L HN 0.151 nan 8.230 nan 0.000 0.431 301 R N 0.088 120.620 120.500 0.053 0.000 2.073 301 R HA -0.072 4.274 4.340 0.010 0.000 0.234 301 R C 2.148 178.476 176.300 0.048 0.000 1.134 301 R CA 1.824 57.960 56.100 0.059 0.000 0.952 301 R CB -1.016 29.324 30.300 0.066 0.000 0.850 301 R HN 0.475 nan 8.270 nan 0.000 0.433 302 A N 0.545 123.394 122.820 0.049 0.000 1.933 302 A HA -0.147 4.180 4.320 0.010 0.000 0.218 302 A C 1.944 179.552 177.584 0.040 0.000 1.175 302 A CA 1.717 53.777 52.037 0.039 0.000 0.628 302 A CB -0.451 18.579 19.000 0.049 0.000 0.814 302 A HN 0.572 nan 8.150 nan 0.000 0.444 303 E N -0.791 119.439 120.200 0.051 0.000 2.107 303 E HA -0.086 4.270 4.350 0.010 0.000 0.191 303 E C 2.035 178.667 176.600 0.053 0.000 0.982 303 E CA 1.086 57.517 56.400 0.052 0.000 0.809 303 E CB -0.231 29.503 29.700 0.055 0.000 0.756 303 E HN 0.654 nan 8.360 nan 0.000 0.459 304 M N 0.505 120.140 119.600 0.059 0.000 2.132 304 M HA -0.116 4.371 4.480 0.010 0.000 0.263 304 M C 2.261 178.614 176.300 0.088 0.000 1.065 304 M CA 1.247 56.594 55.300 0.079 0.000 1.122 304 M CB -0.086 32.562 32.600 0.079 0.000 1.365 304 M HN 0.112 nan 8.290 nan 0.000 0.411 305 L N -0.663 120.597 121.223 0.062 0.000 2.056 305 L HA -0.184 4.162 4.340 0.010 0.000 0.207 305 L C 2.696 179.579 176.870 0.022 0.000 1.078 305 L CA 1.153 56.014 54.840 0.035 0.000 0.749 305 L CB -0.719 41.318 42.059 -0.036 0.000 0.901 305 L HN 0.338 nan 8.230 nan 0.000 0.433 306 R N 0.493 121.002 120.500 0.015 0.000 2.091 306 R HA -0.207 4.139 4.340 0.010 0.000 0.238 306 R C 1.695 177.989 176.300 -0.010 0.000 1.136 306 R CA 2.148 58.248 56.100 0.000 0.000 0.959 306 R CB -0.209 30.095 30.300 0.006 0.000 0.856 306 R HN 0.328 nan 8.270 nan 0.000 0.437 307 D N 0.202 120.612 120.400 0.017 0.000 2.219 307 D HA -0.138 4.508 4.640 0.010 0.000 0.205 307 D C 1.929 178.286 176.300 0.095 0.000 0.970 307 D CA 1.146 55.146 54.000 -0.001 0.000 0.851 307 D CB -0.109 40.763 40.800 0.119 0.000 0.943 307 D HN 0.366 nan 8.370 nan 0.000 0.488 308 M N -0.008 119.680 119.600 0.147 0.000 2.175 308 M HA -0.117 4.369 4.480 0.010 0.000 0.264 308 M C 2.171 178.561 176.300 0.150 0.000 1.063 308 M CA 0.828 56.249 55.300 0.202 0.000 1.119 308 M CB 0.036 32.769 32.600 0.222 0.000 1.377 308 M HN -0.093 nan 8.290 nan 0.000 0.415 309 V N -0.479 119.479 119.914 0.073 0.000 2.307 309 V HA -0.196 3.930 4.120 0.010 0.000 0.245 309 V C 2.327 178.426 176.094 0.008 0.000 1.045 309 V CA 1.448 63.777 62.300 0.049 0.000 1.024 309 V CB -0.670 31.161 31.823 0.014 0.000 0.651 309 V HN 0.259 nan 8.190 nan 0.000 0.449 310 V N -1.102 118.759 119.914 -0.089 0.000 2.392 310 V HA -0.259 3.867 4.120 0.010 0.000 0.249 310 V C 1.976 177.941 176.094 -0.214 0.000 1.059 310 V CA 1.865 64.037 62.300 -0.213 0.000 1.051 310 V CB -0.786 30.793 31.823 -0.407 0.000 0.658 310 V HN 0.601 nan 8.190 nan 0.000 0.455 311 Y N 0.284 120.614 120.300 0.049 0.000 2.470 311 Y HA 0.220 4.775 4.550 0.009 0.000 0.302 311 Y C 1.162 177.094 175.900 0.053 0.000 1.194 311 Y CA -0.682 57.445 58.100 0.046 0.000 1.271 311 Y CB -1.569 36.917 38.460 0.043 0.000 1.092 311 Y HN 0.464 nan 8.280 nan 0.000 0.513 312 N N -0.701 118.094 118.700 0.160 0.000 2.708 312 N HA -0.239 4.507 4.740 0.010 0.000 0.249 312 N C 0.772 176.370 175.510 0.147 0.000 1.097 312 N CA 0.383 53.515 53.050 0.137 0.000 0.710 312 N CB -0.474 38.083 38.487 0.117 0.000 1.032 312 N HN 0.159 nan 8.380 nan 0.000 0.551 313 R N -0.085 120.517 120.500 0.170 0.000 2.189 313 R HA 0.189 4.535 4.340 0.010 0.000 0.218 313 R C 0.618 177.025 176.300 0.178 0.000 1.074 313 R CA 0.577 56.772 56.100 0.158 0.000 0.991 313 R CB 0.085 30.490 30.300 0.176 0.000 0.883 313 R HN 0.327 nan 8.270 nan 0.000 0.457 314 V N 0.847 120.886 119.914 0.208 0.000 2.924 314 V HA 0.200 4.326 4.120 0.010 0.000 0.300 314 V C -1.956 174.298 176.094 0.268 0.000 1.227 314 V CA -1.110 61.351 62.300 0.268 0.000 0.954 314 V CB 2.596 34.617 31.823 0.330 0.000 1.055 314 V HN -0.031 nan 8.190 nan 0.000 0.429 315 D N 5.401 126.031 120.400 0.383 0.000 2.428 315 D HA 0.329 4.975 4.640 0.010 0.000 0.221 315 D C 0.952 177.494 176.300 0.402 0.000 1.123 315 D CA -0.161 54.050 54.000 0.351 0.000 0.869 315 D CB 1.262 42.309 40.800 0.411 0.000 1.032 315 D HN 0.580 nan 8.370 nan 0.000 0.506 316 L N 2.556 123.919 121.223 0.234 0.000 2.552 316 L HA -0.083 4.263 4.340 0.010 0.000 0.227 316 L C 2.291 179.243 176.870 0.136 0.000 1.146 316 L CA 0.408 55.358 54.840 0.184 0.000 0.858 316 L CB -0.354 41.743 42.059 0.064 0.000 0.969 316 L HN 0.349 nan 8.230 nan 0.000 0.451 317 S N -0.450 115.304 115.700 0.090 0.000 2.419 317 S HA -0.138 4.338 4.470 0.010 0.000 0.233 317 S C 1.801 176.380 174.600 -0.034 0.000 1.016 317 S CA 0.615 58.820 58.200 0.009 0.000 0.974 317 S CB -0.198 62.988 63.200 -0.024 0.000 0.786 317 S HN 0.328 nan 8.310 nan 0.000 0.492 318 K N 1.375 121.741 120.400 -0.056 0.000 2.442 318 K HA 0.213 4.540 4.320 0.010 0.000 0.198 318 K C 1.714 178.325 176.600 0.017 0.000 1.042 318 K CA 0.383 56.573 56.287 -0.162 0.000 0.958 318 K CB -0.578 31.614 32.500 -0.512 0.000 0.766 318 K HN 0.476 nan 8.250 nan 0.000 0.474 319 L N 0.606 121.897 121.223 0.113 0.000 2.341 319 L HA 0.006 4.352 4.340 0.010 0.000 0.214 319 L C 0.492 177.386 176.870 0.041 0.000 1.115 319 L CA 0.172 55.076 54.840 0.107 0.000 0.820 319 L CB 0.153 42.270 42.059 0.097 0.000 0.944 319 L HN -0.220 nan 8.230 nan 0.000 0.452 320 V N 0.321 120.240 119.914 0.008 0.000 2.348 320 V HA 0.078 4.204 4.120 0.010 0.000 0.270 320 V C 1.198 177.273 176.094 -0.032 0.000 1.037 320 V CA 0.242 62.533 62.300 -0.014 0.000 0.872 320 V CB 0.902 32.702 31.823 -0.039 0.000 1.002 320 V HN 0.336 nan 8.190 nan 0.000 0.464 321 T N 0.467 115.031 114.554 0.018 0.000 3.015 321 T HA 0.186 4.542 4.350 0.010 0.000 0.250 321 T C 0.414 174.980 174.700 -0.223 0.000 1.057 321 T CA 0.325 62.405 62.100 -0.033 0.000 1.066 321 T CB 0.048 68.981 68.868 0.109 0.000 0.959 321 T HN 0.617 nan 8.240 nan 0.000 0.488 322 H N -0.055 118.902 119.070 -0.189 0.000 2.667 322 H HA 0.742 5.304 4.556 0.010 0.000 0.353 322 H C -1.371 173.696 175.328 -0.435 0.000 1.072 322 H CA -0.826 55.016 56.048 -0.344 0.000 1.214 322 H CB 2.095 31.623 29.762 -0.390 0.000 1.600 322 H HN 0.031 nan 8.280 nan 0.000 0.527 323 V N 4.181 123.841 119.914 -0.423 0.000 2.525 323 V HA 0.367 4.493 4.120 0.010 0.000 0.299 323 V C -1.092 174.764 176.094 -0.396 0.000 1.034 323 V CA -0.761 61.329 62.300 -0.349 0.000 0.863 323 V CB 0.687 32.401 31.823 -0.180 0.000 0.999 323 V HN 0.627 nan 8.190 nan 0.000 0.423 324 Y N 2.338 122.573 120.300 -0.108 0.000 2.659 324 Y HA 0.761 5.317 4.550 0.010 0.000 0.333 324 Y C -0.036 175.702 175.900 -0.271 0.000 1.064 324 Y CA -1.230 56.783 58.100 -0.145 0.000 1.141 324 Y CB 1.646 39.999 38.460 -0.178 0.000 1.316 324 Y HN 0.637 nan 8.280 nan 0.000 0.509 325 H N -0.835 118.151 119.070 -0.140 0.000 2.768 325 H HA 0.637 5.199 4.556 0.011 0.000 0.371 325 H C -0.261 175.017 175.328 -0.083 0.000 1.151 325 H CA -0.678 55.302 56.048 -0.113 0.000 1.165 325 H CB 1.908 31.613 29.762 -0.094 0.000 1.722 325 H HN 0.854 nan 8.280 nan 0.000 0.543 326 G N 0.805 109.643 108.800 0.064 0.000 2.879 326 G HA2 -0.237 3.729 3.960 0.010 0.000 0.686 326 G HA3 -0.237 3.729 3.960 0.010 0.000 0.686 326 G C 0.254 175.229 174.900 0.126 0.000 1.115 326 G CA -0.403 44.770 45.100 0.121 0.000 0.770 326 G HN 0.515 nan 8.290 nan 0.000 0.601 327 F N 0.605 120.604 119.950 0.081 0.000 2.147 327 F HA -0.170 4.363 4.527 0.010 0.000 0.301 327 F C 2.627 178.523 175.800 0.161 0.000 1.084 327 F CA 2.141 60.224 58.000 0.140 0.000 1.268 327 F CB -0.062 38.998 39.000 0.101 0.000 1.009 327 F HN 0.597 nan 8.300 nan 0.000 0.486 328 D N -0.840 119.675 120.400 0.191 0.000 2.149 328 D HA -0.224 4.422 4.640 0.010 0.000 0.194 328 D C 1.811 178.065 176.300 -0.077 0.000 1.001 328 D CA 1.568 55.570 54.000 0.002 0.000 0.849 328 D CB -0.598 40.134 40.800 -0.113 0.000 0.939 328 D HN 0.481 nan 8.370 nan 0.000 0.449 329 H N -0.070 118.969 119.070 -0.052 0.000 2.556 329 H HA 0.096 4.658 4.556 0.010 0.000 0.268 329 H C 2.170 177.363 175.328 -0.226 0.000 0.996 329 H CA -0.040 55.902 56.048 -0.177 0.000 1.157 329 H CB 0.389 30.032 29.762 -0.198 0.000 1.355 329 H HN 0.244 nan 8.280 nan 0.000 0.597 330 I N 0.685 121.153 120.570 -0.170 0.000 2.315 330 I HA -0.239 3.937 4.170 0.010 0.000 0.248 330 I C 2.658 178.369 176.117 -0.678 0.000 1.117 330 I CA 1.206 62.213 61.300 -0.488 0.000 1.404 330 I CB -0.071 37.534 38.000 -0.658 0.000 1.071 330 I HN 0.269 nan 8.210 nan 0.000 0.419 331 E N 1.367 121.108 120.200 -0.764 0.000 2.028 331 E HA -0.300 4.057 4.350 0.010 0.000 0.191 331 E C 2.110 178.507 176.600 -0.338 0.000 0.988 331 E CA 1.536 57.453 56.400 -0.805 0.000 0.799 331 E CB -0.063 29.270 29.700 -0.610 0.000 0.755 331 E HN 0.444 nan 8.360 nan 0.000 0.447 332 E N 0.155 120.186 120.200 -0.280 0.000 2.049 332 E HA -0.271 4.085 4.350 0.010 0.000 0.198 332 E C 1.975 178.492 176.600 -0.138 0.000 1.007 332 E CA 1.430 57.701 56.400 -0.215 0.000 0.809 332 E CB -0.290 29.216 29.700 -0.323 0.000 0.749 332 E HN 0.350 nan 8.360 nan 0.000 0.450 333 A N 0.946 123.696 122.820 -0.116 0.000 1.908 333 A HA -0.188 4.139 4.320 0.010 0.000 0.218 333 A C 2.191 179.753 177.584 -0.037 0.000 1.181 333 A CA 1.559 53.604 52.037 0.014 0.000 0.627 333 A CB -0.781 18.251 19.000 0.053 0.000 0.818 333 A HN 0.420 nan 8.150 nan 0.000 0.445 334 L N -0.311 120.857 121.223 -0.093 0.000 2.083 334 L HA -0.062 4.285 4.340 0.010 0.000 0.209 334 L C 2.208 179.104 176.870 0.043 0.000 1.083 334 L CA 1.587 56.429 54.840 0.003 0.000 0.752 334 L CB -0.461 41.629 42.059 0.052 0.000 0.899 334 L HN 0.402 nan 8.230 nan 0.000 0.433 335 L N -1.488 119.744 121.223 0.014 0.000 2.201 335 L HA -0.175 4.171 4.340 0.010 0.000 0.212 335 L C 2.369 179.224 176.870 -0.026 0.000 1.105 335 L CA 0.392 55.240 54.840 0.014 0.000 0.775 335 L CB -0.533 41.526 42.059 -0.000 0.000 0.913 335 L HN 0.309 nan 8.230 nan 0.000 0.440 336 L N -0.561 120.642 121.223 -0.033 0.000 2.083 336 L HA -0.194 4.152 4.340 0.010 0.000 0.209 336 L C 2.442 179.273 176.870 -0.065 0.000 1.083 336 L CA 1.758 56.565 54.840 -0.055 0.000 0.752 336 L CB -0.340 41.682 42.059 -0.062 0.000 0.899 336 L HN 0.202 nan 8.230 nan 0.000 0.433 337 M N -0.924 118.650 119.600 -0.043 0.000 2.296 337 M HA -0.180 4.306 4.480 0.010 0.000 0.265 337 M C 2.178 178.450 176.300 -0.048 0.000 1.064 337 M CA 1.283 56.559 55.300 -0.041 0.000 1.109 337 M CB -0.932 31.662 32.600 -0.011 0.000 1.396 337 M HN 0.311 nan 8.290 nan 0.000 0.430 338 K N 0.406 120.780 120.400 -0.043 0.000 2.116 338 K HA -0.131 4.195 4.320 0.010 0.000 0.203 338 K C 1.097 177.630 176.600 -0.112 0.000 1.052 338 K CA 1.198 57.431 56.287 -0.091 0.000 0.952 338 K CB 0.173 32.584 32.500 -0.148 0.000 0.729 338 K HN 0.195 nan 8.250 nan 0.000 0.446 339 D N 1.126 121.471 120.400 -0.092 0.000 2.317 339 D HA -0.055 4.592 4.640 0.010 0.000 0.211 339 D C -0.267 175.992 176.300 -0.069 0.000 0.966 339 D CA 0.508 54.459 54.000 -0.083 0.000 0.876 339 D CB 0.166 40.925 40.800 -0.068 0.000 0.927 339 D HN 0.159 nan 8.370 nan 0.000 0.519 340 K N 1.182 121.541 120.400 -0.069 0.000 3.451 340 K HA -0.135 4.191 4.320 0.010 0.000 0.273 340 K C -2.329 174.241 176.600 -0.050 0.000 0.944 340 K CA -0.001 56.249 56.287 -0.061 0.000 0.734 340 K CB -1.152 31.312 32.500 -0.060 0.000 1.437 340 K HN 0.311 nan 8.250 nan 0.000 0.454 341 P HA -0.122 nan 4.420 nan 0.000 0.270 341 P C 0.407 177.700 177.300 -0.012 0.000 1.227 341 P CA 0.148 63.232 63.100 -0.026 0.000 0.788 341 P CB 0.578 32.266 31.700 -0.021 0.000 0.926 342 K N 0.618 121.019 120.400 0.001 0.000 2.439 342 K HA -0.067 4.259 4.320 0.010 0.000 0.197 342 K C 0.729 177.347 176.600 0.029 0.000 1.041 342 K CA 1.117 57.409 56.287 0.008 0.000 0.970 342 K CB -0.339 32.164 32.500 0.006 0.000 0.773 342 K HN 0.370 nan 8.250 nan 0.000 0.479 343 D N 0.878 121.311 120.400 0.054 0.000 2.363 343 D HA 0.011 4.657 4.640 0.010 0.000 0.214 343 D C 0.102 176.512 176.300 0.183 0.000 1.093 343 D CA -0.341 53.717 54.000 0.097 0.000 0.837 343 D CB 0.099 40.968 40.800 0.115 0.000 0.948 343 D HN 0.182 nan 8.370 nan 0.000 0.507 344 L N 0.332 121.616 121.223 0.102 0.000 2.329 344 L HA 0.445 4.791 4.340 0.010 0.000 0.279 344 L C 0.082 176.975 176.870 0.039 0.000 1.014 344 L CA -0.602 54.277 54.840 0.065 0.000 0.814 344 L CB 1.837 43.813 42.059 -0.139 0.000 1.257 344 L HN -0.159 nan 8.230 nan 0.000 0.424 345 I N 1.360 121.964 120.570 0.057 0.000 3.818 345 I HA 0.289 4.465 4.170 0.010 0.000 0.242 345 I C 0.024 176.152 176.117 0.019 0.000 1.111 345 I CA -0.315 61.010 61.300 0.042 0.000 1.576 345 I CB 0.245 38.281 38.000 0.061 0.000 1.572 345 I HN 0.409 nan 8.210 nan 0.000 0.450 346 K N 1.375 121.791 120.400 0.027 0.000 2.469 346 K HA 0.708 5.034 4.320 0.010 0.000 0.254 346 K C -1.377 175.222 176.600 -0.002 0.000 0.939 346 K CA -0.475 55.812 56.287 0.000 0.000 0.812 346 K CB 2.658 35.157 32.500 -0.002 0.000 1.301 346 K HN 0.173 nan 8.250 nan 0.000 0.433 347 A N 1.696 124.498 122.820 -0.031 0.000 2.342 347 A HA 0.724 5.050 4.320 0.010 0.000 0.323 347 A C -0.874 176.681 177.584 -0.049 0.000 1.125 347 A CA -0.656 51.353 52.037 -0.046 0.000 0.785 347 A CB 1.164 20.134 19.000 -0.051 0.000 1.221 347 A HN 0.304 nan 8.150 nan 0.000 0.463 348 V N 2.350 122.213 119.914 -0.086 0.000 2.604 348 V HA 0.462 4.588 4.120 0.010 0.000 0.305 348 V C -0.569 175.455 176.094 -0.117 0.000 1.043 348 V CA -0.510 61.736 62.300 -0.090 0.000 0.888 348 V CB 1.883 33.646 31.823 -0.100 0.000 0.995 348 V HN 0.654 nan 8.190 nan 0.000 0.429 349 V N 6.166 126.013 119.914 -0.110 0.000 2.334 349 V HA 0.464 4.591 4.120 0.010 0.000 0.281 349 V C -0.090 175.868 176.094 -0.228 0.000 1.016 349 V CA -0.342 61.874 62.300 -0.141 0.000 0.832 349 V CB 1.469 33.223 31.823 -0.115 0.000 0.999 349 V HN 0.653 nan 8.190 nan 0.000 0.439 350 I N 6.036 126.387 120.570 -0.365 0.000 2.325 350 I HA 0.248 4.424 4.170 0.010 0.000 0.291 350 I C 0.026 175.977 176.117 -0.277 0.000 1.019 350 I CA -0.378 60.706 61.300 -0.359 0.000 1.302 350 I CB 1.052 38.739 38.000 -0.521 0.000 1.401 350 I HN 0.320 nan 8.210 nan 0.000 0.485 351 L N 0.000 121.090 121.223 -0.221 0.000 2.949 351 L HA 0.000 4.346 4.340 0.010 0.000 0.249 351 L CA 0.000 54.717 54.840 -0.206 0.000 0.813 351 L CB 0.000 41.849 42.059 -0.351 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502