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 1dpp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTLVYcSEGS PEGFNPQLFT SGTTYDASSV PLYNRLVEFK IGTTEVIPGL DATA SEQUENCE AEKWEVSEDG KTYTFHLRKG VKWHDNKEFK PTRELNADDV VFSFDRQKNA DATA SEQUENCE QNPYHKVSGG SYEYFEGMGL PELISEVKKV DDNTVQFVLT RPEAPFLADL DATA SEQUENCE AMDFASILSK EYADAMMKAG TPEKLDLNPI GTGPFQLQQY QKDSRIRYKA DATA SEQUENCE FDGYWGTKPQ IDTLVFSITP DASVRYAKLQ KNEcQVMPYP NPADIARMKQ DATA SEQUENCE DKSINLMEMP GLNVGYLSYN VQKKPLDDVK VRQALTYAVN KDAIIKAVYQ DATA SEQUENCE GAGVSAKNLI PPTMWGYNDD VQDYTYDPEK AKALLKEAGL EKGFSIDLWA DATA SEQUENCE MPVQRPYNPN ARRMAEMIQA DWAKVGVQAK IVTYEWGEYL KRAKDGEHQT DATA SEQUENCE VMMGWTGDNG DPDNFFATLF ScAASEQGSN YSKWcYKPFE DLIQPARATD DATA SEQUENCE DHNKRVELYK QAQVVMHDQA PALIIAHSTV FEPVRKEVKG YVVDPLGKHH DATA SEQUENCE FENVSIE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.524 32.500 0.040 0.000 1.064 2 T N 2.934 117.508 114.554 0.034 0.000 2.829 2 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 2 T C -0.429 174.274 174.700 0.006 0.000 0.990 2 T CA -0.555 61.562 62.100 0.029 0.000 1.028 2 T CB 1.079 69.959 68.868 0.020 0.000 0.951 2 T HN 0.428 nan 8.240 nan 0.000 0.460 3 L N 3.634 124.847 121.223 -0.016 0.000 2.365 3 L HA 0.800 5.139 4.340 -0.000 0.000 0.273 3 L C -1.361 175.448 176.870 -0.103 0.000 1.000 3 L CA -0.741 54.052 54.840 -0.078 0.000 0.819 3 L CB 1.431 43.410 42.059 -0.132 0.000 1.284 3 L HN 0.403 nan 8.230 nan 0.000 0.418 4 V N 4.649 124.500 119.914 -0.104 0.000 2.444 4 V HA 0.318 4.438 4.120 -0.000 0.000 0.294 4 V C -1.133 174.902 176.094 -0.099 0.000 1.022 4 V CA -0.533 61.726 62.300 -0.068 0.000 0.850 4 V CB 1.396 33.197 31.823 -0.037 0.000 0.992 4 V HN 0.627 nan 8.190 nan 0.000 0.426 5 Y N 4.512 124.644 120.300 -0.279 0.000 2.330 5 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 5 Y C 0.072 175.806 175.900 -0.277 0.000 1.036 5 Y CA -0.986 56.894 58.100 -0.367 0.000 1.125 5 Y CB 1.397 39.498 38.460 -0.598 0.000 1.194 5 Y HN 0.596 nan 8.280 nan 0.000 0.469 6 c N 6.801 124.995 118.600 -0.676 0.000 2.158 6 c HA 0.378 4.947 4.570 -0.000 0.000 0.350 6 c C 0.141 173.645 174.090 -0.977 0.000 1.064 6 c CA -0.550 55.422 56.329 -0.595 0.000 1.507 6 c CB -2.260 40.031 42.510 -0.364 0.000 1.934 6 c HN 0.857 nan 8.230 nan 0.000 0.479 7 S N 2.749 117.939 115.700 -0.850 0.000 2.592 7 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 7 S C 1.210 175.624 174.600 -0.310 0.000 1.326 7 S CA -0.284 57.512 58.200 -0.673 0.000 1.024 7 S CB 0.928 63.992 63.200 -0.227 0.000 0.921 7 S HN 0.786 nan 8.310 nan 0.000 0.527 8 E N 1.795 121.880 120.200 -0.192 0.000 2.347 8 E HA 0.127 4.477 4.350 -0.000 0.000 0.196 8 E C 0.718 177.273 176.600 -0.074 0.000 1.008 8 E CA 0.856 57.198 56.400 -0.096 0.000 0.852 8 E CB -0.489 29.226 29.700 0.026 0.000 0.783 8 E HN 0.852 nan 8.360 nan 0.000 0.505 9 G N -0.401 108.395 108.800 -0.006 0.000 2.489 9 G HA2 0.360 4.320 3.960 -0.000 0.000 0.305 9 G HA3 0.360 4.320 3.960 -0.000 0.000 0.305 9 G C -1.400 173.579 174.900 0.132 0.000 1.311 9 G CA -0.425 44.702 45.100 0.046 0.000 0.813 9 G HN 0.060 nan 8.290 nan 0.000 0.480 10 S N 1.912 117.709 115.700 0.161 0.000 2.541 10 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 10 S C -2.402 172.251 174.600 0.088 0.000 1.196 10 S CA -0.897 57.400 58.200 0.161 0.000 1.062 10 S CB 1.794 65.096 63.200 0.170 0.000 1.009 10 S HN 0.625 nan 8.310 nan 0.000 0.502 11 P HA 0.186 nan 4.420 nan 0.000 0.271 11 P C -0.034 177.031 177.300 -0.392 0.000 1.216 11 P CA -0.237 62.724 63.100 -0.231 0.000 0.776 11 P CB 0.767 32.215 31.700 -0.419 0.000 0.881 12 E N 1.112 120.969 120.200 -0.572 0.000 2.268 12 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 12 E C 1.148 177.177 176.600 -0.953 0.000 0.995 12 E CA 0.690 56.590 56.400 -0.833 0.000 0.836 12 E CB -0.045 28.865 29.700 -1.317 0.000 0.763 12 E HN 0.747 nan 8.360 nan 0.000 0.491 13 G N -0.439 107.809 108.800 -0.920 0.000 2.321 13 G HA2 0.234 4.194 3.960 -0.000 0.000 0.296 13 G HA3 0.234 4.194 3.960 -0.000 0.000 0.296 13 G C -1.113 173.473 174.900 -0.524 0.000 1.287 13 G CA -0.953 43.847 45.100 -0.499 0.000 0.846 13 G HN 0.048 nan 8.290 nan 0.000 0.508 14 F N 0.575 120.648 119.950 0.204 0.000 2.654 14 F HA 0.413 4.940 4.527 -0.000 0.000 0.303 14 F C 0.798 176.808 175.800 0.350 0.000 1.099 14 F CA -0.592 57.559 58.000 0.252 0.000 1.270 14 F CB 0.953 40.067 39.000 0.190 0.000 1.024 14 F HN 0.272 nan 8.300 nan 0.000 0.548 15 N N 2.045 121.002 118.700 0.428 0.000 2.564 15 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 15 N C -1.761 173.873 175.510 0.205 0.000 0.986 15 N CA -2.659 50.525 53.050 0.223 0.000 0.921 15 N CB 1.619 40.181 38.487 0.125 0.000 1.136 15 N HN -0.184 nan 8.380 nan 0.000 0.509 16 P HA -0.194 nan 4.420 nan 0.000 0.223 16 P C 0.563 178.003 177.300 0.233 0.000 1.144 16 P CA 1.230 64.508 63.100 0.296 0.000 0.783 16 P CB 0.549 32.293 31.700 0.073 0.000 0.771 17 Q N -0.205 119.632 119.800 0.062 0.000 2.124 17 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 17 Q C 2.287 178.311 176.000 0.039 0.000 0.977 17 Q CA 1.096 56.971 55.803 0.119 0.000 0.850 17 Q CB -0.473 28.324 28.738 0.098 0.000 0.901 17 Q HN 0.360 nan 8.270 nan 0.000 0.429 18 L N -0.615 120.448 121.223 -0.267 0.000 2.492 18 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 18 L C 0.131 176.428 176.870 -0.956 0.000 1.132 18 L CA 0.075 54.467 54.840 -0.747 0.000 0.850 18 L CB 0.079 41.462 42.059 -1.127 0.000 0.966 18 L HN 0.030 nan 8.230 nan 0.000 0.454 19 F N -1.215 118.800 119.950 0.109 0.000 2.661 19 F HA 0.375 4.902 4.527 -0.000 0.000 0.347 19 F C 1.175 177.044 175.800 0.115 0.000 1.086 19 F CA -0.698 57.324 58.000 0.038 0.000 1.016 19 F CB 1.135 40.092 39.000 -0.072 0.000 1.368 19 F HN -0.276 nan 8.300 nan 0.000 0.505 20 T N -4.326 110.326 114.554 0.163 0.000 2.993 20 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 20 T C 0.414 175.025 174.700 -0.149 0.000 0.939 20 T CA 0.278 62.461 62.100 0.139 0.000 0.886 20 T CB -0.306 68.656 68.868 0.156 0.000 1.209 20 T HN 0.542 nan 8.240 nan 0.000 0.518 21 S N 0.846 116.409 115.700 -0.228 0.000 2.580 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 21 S C 1.698 176.159 174.600 -0.233 0.000 1.329 21 S CA 0.010 58.150 58.200 -0.100 0.000 1.036 21 S CB 1.079 64.299 63.200 0.033 0.000 0.919 21 S HN 0.364 nan 8.310 nan 0.000 0.515 22 G N 1.626 110.456 108.800 0.050 0.000 2.408 22 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 22 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 22 G C 1.233 176.264 174.900 0.218 0.000 1.150 22 G CA 1.026 46.218 45.100 0.152 0.000 0.776 22 G HN 0.786 nan 8.290 nan 0.000 0.542 23 T N 0.625 115.339 114.554 0.267 0.000 2.624 23 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 23 T C 2.561 177.384 174.700 0.206 0.000 1.041 23 T CA 2.278 64.551 62.100 0.289 0.000 1.159 23 T CB -0.738 68.371 68.868 0.401 0.000 0.863 23 T HN 0.493 nan 8.240 nan 0.000 0.434 24 T N 0.524 115.112 114.554 0.058 0.000 2.812 24 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 24 T C 1.755 176.565 174.700 0.183 0.000 1.042 24 T CA 0.830 62.917 62.100 -0.022 0.000 1.140 24 T CB -0.562 68.161 68.868 -0.242 0.000 0.870 24 T HN 0.329 nan 8.240 nan 0.000 0.445 25 Y N 2.303 122.691 120.300 0.147 0.000 2.151 25 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 25 Y C 2.623 178.610 175.900 0.146 0.000 1.166 25 Y CA 0.828 59.012 58.100 0.140 0.000 1.163 25 Y CB -1.113 37.412 38.460 0.108 0.000 0.974 25 Y HN 0.344 nan 8.280 nan 0.000 0.511 26 D N -0.708 119.905 120.400 0.355 0.000 2.221 26 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 26 D C 1.943 178.490 176.300 0.412 0.000 0.982 26 D CA 1.372 55.568 54.000 0.327 0.000 0.857 26 D CB -0.083 40.952 40.800 0.392 0.000 0.934 26 D HN 0.362 nan 8.370 nan 0.000 0.475 27 A N -0.140 122.911 122.820 0.385 0.000 2.252 27 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 27 A C 1.974 179.735 177.584 0.296 0.000 1.188 27 A CA 0.735 52.930 52.037 0.264 0.000 0.863 27 A CB 0.332 19.495 19.000 0.271 0.000 0.893 27 A HN 0.242 nan 8.150 nan 0.000 0.495 28 S N -0.615 115.273 115.700 0.313 0.000 3.214 28 S HA 0.001 4.471 4.470 -0.000 0.000 0.182 28 S C 2.098 176.969 174.600 0.452 0.000 0.728 28 S CA 1.011 59.483 58.200 0.454 0.000 0.814 28 S CB -0.926 62.539 63.200 0.442 0.000 0.859 28 S HN 0.735 nan 8.310 nan 0.000 0.647 29 S N 2.466 118.410 115.700 0.406 0.000 2.359 29 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 29 S C 1.967 176.698 174.600 0.218 0.000 1.038 29 S CA 1.619 60.007 58.200 0.313 0.000 1.051 29 S CB -1.505 61.697 63.200 0.005 0.000 0.944 29 S HN 0.428 nan 8.310 nan 0.000 0.433 30 V N 3.783 123.768 119.914 0.118 0.000 2.252 30 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 30 V C -0.218 175.913 176.094 0.063 0.000 1.056 30 V CA 2.194 64.519 62.300 0.041 0.000 1.022 30 V CB -1.913 29.852 31.823 -0.097 0.000 0.641 30 V HN 0.488 nan 8.190 nan 0.000 0.445 31 P HA 0.060 nan 4.420 nan 0.000 0.226 31 P C 1.542 178.853 177.300 0.020 0.000 1.161 31 P CA 1.079 64.162 63.100 -0.028 0.000 0.804 31 P CB 0.121 31.526 31.700 -0.491 0.000 0.829 32 L N -3.775 117.455 121.223 0.012 0.000 2.575 32 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 32 L C 0.712 177.442 176.870 -0.233 0.000 1.075 32 L CA 0.223 55.015 54.840 -0.080 0.000 0.867 32 L CB -0.122 41.781 42.059 -0.260 0.000 1.097 32 L HN -0.089 nan 8.230 nan 0.000 0.485 33 Y N -0.573 119.800 120.300 0.121 0.000 2.753 33 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 33 Y C -0.244 175.706 175.900 0.084 0.000 1.147 33 Y CA -0.985 57.164 58.100 0.081 0.000 1.173 33 Y CB 1.128 39.627 38.460 0.063 0.000 1.361 33 Y HN -0.167 nan 8.280 nan 0.000 0.545 34 N N -1.130 117.724 118.700 0.256 0.000 2.732 34 N HA 0.678 5.418 4.740 -0.000 0.000 0.259 34 N C -1.772 173.751 175.510 0.022 0.000 1.402 34 N CA -1.065 52.082 53.050 0.161 0.000 0.829 34 N CB 1.938 40.553 38.487 0.213 0.000 1.495 34 N HN 0.363 nan 8.380 nan 0.000 0.511 35 R N 0.142 120.611 120.500 -0.053 0.000 2.892 35 R HA 0.498 4.837 4.340 -0.000 0.000 0.265 35 R C 0.628 176.805 176.300 -0.206 0.000 1.025 35 R CA -0.806 55.191 56.100 -0.172 0.000 0.982 35 R CB 0.629 30.767 30.300 -0.269 0.000 1.185 35 R HN 0.411 nan 8.270 nan 0.000 0.484 36 L N -0.168 120.886 121.223 -0.282 0.000 2.043 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 36 L C 0.851 177.523 176.870 -0.330 0.000 1.075 36 L CA 1.448 56.084 54.840 -0.340 0.000 0.752 36 L CB -0.288 41.403 42.059 -0.613 0.000 0.891 36 L HN 0.272 nan 8.230 nan 0.000 0.432 37 V N -1.141 118.514 119.914 -0.431 0.000 2.960 37 V HA 0.478 4.598 4.120 -0.000 0.000 0.315 37 V C -0.793 175.079 176.094 -0.370 0.000 1.087 37 V CA -0.721 61.331 62.300 -0.413 0.000 0.982 37 V CB 2.336 33.757 31.823 -0.668 0.000 1.039 37 V HN 0.077 nan 8.190 nan 0.000 0.437 38 E N 2.189 122.214 120.200 -0.291 0.000 2.445 38 E HA 0.485 4.835 4.350 -0.000 0.000 0.273 38 E C -1.890 174.518 176.600 -0.321 0.000 0.961 38 E CA -0.395 55.841 56.400 -0.274 0.000 0.807 38 E CB 2.264 31.949 29.700 -0.026 0.000 1.362 38 E HN 0.492 nan 8.360 nan 0.000 0.453 39 F N 0.892 120.836 119.950 -0.009 0.000 2.469 39 F HA 0.324 4.851 4.527 -0.000 0.000 0.332 39 F C 0.892 176.672 175.800 -0.033 0.000 1.103 39 F CA -0.713 57.281 58.000 -0.011 0.000 0.979 39 F CB 1.247 40.239 39.000 -0.013 0.000 1.137 39 F HN -0.014 nan 8.300 nan 0.000 0.463 40 K N 3.990 124.499 120.400 0.181 0.000 2.412 40 K HA 0.234 4.554 4.320 -0.000 0.000 0.284 40 K C -0.065 176.529 176.600 -0.009 0.000 1.046 40 K CA -0.182 56.141 56.287 0.060 0.000 0.999 40 K CB 0.275 32.811 32.500 0.059 0.000 0.941 40 K HN 0.577 nan 8.250 nan 0.000 0.474 41 I N 3.631 124.125 120.570 -0.127 0.000 2.919 41 I HA -0.227 3.943 4.170 -0.000 0.000 0.299 41 I C 1.434 177.461 176.117 -0.149 0.000 1.221 41 I CA 1.393 62.542 61.300 -0.250 0.000 1.424 41 I CB -0.101 37.667 38.000 -0.387 0.000 1.358 41 I HN 1.093 nan 8.210 nan 0.000 0.551 42 G N 3.709 112.431 108.800 -0.130 0.000 2.195 42 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.246 42 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.246 42 G C 0.247 175.107 174.900 -0.068 0.000 0.984 42 G CA 0.245 45.286 45.100 -0.099 0.000 0.633 42 G HN 0.873 nan 8.290 nan 0.000 0.525 43 T N -3.006 111.516 114.554 -0.052 0.000 2.773 43 T HA 0.683 5.033 4.350 -0.000 0.000 0.278 43 T C 0.616 175.274 174.700 -0.070 0.000 1.011 43 T CA 0.816 62.897 62.100 -0.031 0.000 1.014 43 T CB 1.740 70.617 68.868 0.016 0.000 1.293 43 T HN 0.996 nan 8.240 nan 0.000 0.554 44 T N -1.987 112.538 114.554 -0.049 0.000 3.331 44 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 44 T C -0.079 174.729 174.700 0.180 0.000 1.010 44 T CA -0.533 61.477 62.100 -0.150 0.000 0.928 44 T CB -0.364 68.422 68.868 -0.137 0.000 1.154 44 T HN 0.760 nan 8.240 nan 0.000 0.516 45 E N 2.177 122.534 120.200 0.261 0.000 2.156 45 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 45 E C 0.196 176.988 176.600 0.321 0.000 0.965 45 E CA -0.915 55.645 56.400 0.266 0.000 0.789 45 E CB 1.535 31.329 29.700 0.158 0.000 1.098 45 E HN 0.394 nan 8.360 nan 0.000 0.397 46 V N 3.072 123.129 119.914 0.239 0.000 2.637 46 V HA 0.356 4.476 4.120 -0.000 0.000 0.296 46 V C -0.133 176.053 176.094 0.153 0.000 1.046 46 V CA -0.317 62.026 62.300 0.071 0.000 1.066 46 V CB 0.601 32.403 31.823 -0.035 0.000 0.968 46 V HN 0.484 nan 8.190 nan 0.000 0.483 47 I N 5.002 125.636 120.570 0.107 0.000 2.686 47 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 47 I C -2.511 173.736 176.117 0.217 0.000 1.114 47 I CA -2.514 58.899 61.300 0.189 0.000 1.038 47 I CB 2.312 40.391 38.000 0.132 0.000 1.238 47 I HN 0.539 nan 8.210 nan 0.000 0.420 48 P HA 0.114 nan 4.420 nan 0.000 0.265 48 P C -0.002 177.420 177.300 0.202 0.000 1.193 48 P CA 0.383 63.715 63.100 0.387 0.000 0.765 48 P CB 1.193 33.121 31.700 0.380 0.000 0.823 49 G N 1.712 110.557 108.800 0.076 0.000 3.306 49 G HA2 0.168 4.128 3.960 -0.000 0.000 0.202 49 G HA3 0.168 4.128 3.960 -0.000 0.000 0.202 49 G C 0.697 175.415 174.900 -0.304 0.000 1.673 49 G CA -0.292 44.819 45.100 0.018 0.000 0.776 49 G HN 0.350 nan 8.290 nan 0.000 0.740 50 L N 1.459 122.477 121.223 -0.342 0.000 2.275 50 L HA 0.310 4.650 4.340 -0.000 0.000 0.215 50 L C 1.814 178.524 176.870 -0.266 0.000 1.119 50 L CA 0.691 55.244 54.840 -0.479 0.000 0.790 50 L CB -0.722 41.140 42.059 -0.328 0.000 0.919 50 L HN 0.367 nan 8.230 nan 0.000 0.443 51 A N -1.004 121.761 122.820 -0.093 0.000 2.260 51 A HA 0.216 4.536 4.320 -0.000 0.000 0.308 51 A C 1.302 179.016 177.584 0.217 0.000 1.254 51 A CA -0.422 51.692 52.037 0.129 0.000 0.874 51 A CB 0.304 19.481 19.000 0.295 0.000 1.153 51 A HN 0.322 nan 8.150 nan 0.000 0.527 52 E N 2.031 122.336 120.200 0.176 0.000 2.072 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 52 E C 0.467 177.183 176.600 0.193 0.000 0.985 52 E CA 1.552 58.036 56.400 0.140 0.000 0.801 52 E CB 0.019 29.762 29.700 0.071 0.000 0.750 52 E HN 0.765 nan 8.360 nan 0.000 0.452 53 K N -1.798 118.775 120.400 0.287 0.000 2.579 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.284 53 K C -1.723 175.123 176.600 0.411 0.000 0.990 53 K CA -1.021 55.326 56.287 0.100 0.000 0.880 53 K CB 0.917 33.346 32.500 -0.118 0.000 1.488 53 K HN 0.089 nan 8.250 nan 0.000 0.425 54 W N -0.253 121.121 121.300 0.123 0.000 3.074 54 W HA 0.679 5.339 4.660 -0.000 0.000 0.332 54 W C -1.632 174.835 176.519 -0.085 0.000 1.253 54 W CA -0.609 56.697 57.345 -0.065 0.000 1.180 54 W CB 1.152 30.415 29.460 -0.329 0.000 1.445 54 W HN 0.606 nan 8.180 nan 0.000 0.573 55 E N 0.701 120.912 120.200 0.017 0.000 2.317 55 E HA 0.663 5.013 4.350 -0.000 0.000 0.270 55 E C -1.461 175.077 176.600 -0.104 0.000 0.885 55 E CA -1.115 55.261 56.400 -0.040 0.000 0.760 55 E CB 2.716 32.399 29.700 -0.027 0.000 1.227 55 E HN 0.380 nan 8.360 nan 0.000 0.434 56 V N 1.863 121.691 119.914 -0.143 0.000 2.540 56 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 56 V C -0.073 175.886 176.094 -0.225 0.000 1.035 56 V CA -0.958 61.137 62.300 -0.341 0.000 0.873 56 V CB 1.706 33.291 31.823 -0.397 0.000 0.992 56 V HN 0.855 nan 8.190 nan 0.000 0.428 57 S N 2.981 118.543 115.700 -0.230 0.000 2.576 57 S HA 0.139 4.609 4.470 -0.000 0.000 0.272 57 S C 0.958 175.496 174.600 -0.103 0.000 1.352 57 S CA -0.182 57.941 58.200 -0.129 0.000 1.021 57 S CB 0.898 64.038 63.200 -0.099 0.000 0.887 57 S HN 0.730 nan 8.310 nan 0.000 0.542 58 E N 1.431 121.592 120.200 -0.064 0.000 2.110 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 58 E C 1.552 178.130 176.600 -0.037 0.000 0.988 58 E CA 1.566 57.939 56.400 -0.044 0.000 0.804 58 E CB -0.439 29.243 29.700 -0.030 0.000 0.745 58 E HN 0.915 nan 8.360 nan 0.000 0.458 59 D N -0.942 119.436 120.400 -0.037 0.000 2.348 59 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 59 D C 1.282 177.568 176.300 -0.024 0.000 0.970 59 D CA 1.009 54.995 54.000 -0.024 0.000 0.889 59 D CB -0.348 40.441 40.800 -0.018 0.000 0.912 59 D HN 0.226 nan 8.370 nan 0.000 0.524 60 G N 1.034 109.799 108.800 -0.058 0.000 2.153 60 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 60 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 60 G C 0.813 175.704 174.900 -0.016 0.000 0.994 60 G CA 0.585 45.645 45.100 -0.066 0.000 0.698 60 G HN 0.479 nan 8.290 nan 0.000 0.521 61 K N -0.421 119.965 120.400 -0.024 0.000 2.358 61 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 61 K C 0.183 176.815 176.600 0.054 0.000 1.030 61 K CA 0.620 56.923 56.287 0.028 0.000 1.097 61 K CB 0.820 33.325 32.500 0.009 0.000 0.862 61 K HN 0.280 nan 8.250 nan 0.000 0.534 62 T N 0.722 115.266 114.554 -0.016 0.000 2.906 62 T HA 0.328 4.678 4.350 -0.000 0.000 0.302 62 T C -1.333 173.337 174.700 -0.051 0.000 1.002 62 T CA -0.613 61.511 62.100 0.039 0.000 0.988 62 T CB 0.576 69.442 68.868 -0.003 0.000 0.972 62 T HN -0.075 nan 8.240 nan 0.000 0.447 63 Y N 1.796 122.154 120.300 0.096 0.000 2.328 63 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 63 Y C 0.913 176.790 175.900 -0.039 0.000 1.008 63 Y CA -0.823 57.295 58.100 0.031 0.000 1.129 63 Y CB 1.394 39.984 38.460 0.216 0.000 1.185 63 Y HN 0.476 nan 8.280 nan 0.000 0.476 64 T N 4.922 119.371 114.554 -0.175 0.000 2.786 64 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 64 T C -0.948 173.507 174.700 -0.409 0.000 0.992 64 T CA -0.617 61.372 62.100 -0.185 0.000 0.954 64 T CB 0.053 68.829 68.868 -0.154 0.000 0.934 64 T HN 0.193 nan 8.240 nan 0.000 0.440 65 F N 2.173 122.141 119.950 0.030 0.000 2.469 65 F HA 0.366 4.893 4.527 -0.000 0.000 0.332 65 F C 0.895 176.615 175.800 -0.133 0.000 1.103 65 F CA -0.993 57.045 58.000 0.065 0.000 0.979 65 F CB 1.278 40.374 39.000 0.159 0.000 1.137 65 F HN 0.504 nan 8.300 nan 0.000 0.463 66 H N 5.091 124.344 119.070 0.306 0.000 2.623 66 H HA 0.323 4.878 4.556 -0.000 0.000 0.299 66 H C -0.183 175.235 175.328 0.151 0.000 1.052 66 H CA -0.459 55.693 56.048 0.174 0.000 1.231 66 H CB 0.873 30.698 29.762 0.105 0.000 1.389 66 H HN 0.418 nan 8.280 nan 0.000 0.469 67 L N 3.736 125.071 121.223 0.186 0.000 2.456 67 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 67 L C 1.270 178.167 176.870 0.045 0.000 1.189 67 L CA -0.109 54.782 54.840 0.086 0.000 0.846 67 L CB 0.361 42.453 42.059 0.055 0.000 1.111 67 L HN 0.490 nan 8.230 nan 0.000 0.475 68 R N 2.495 122.966 120.500 -0.049 0.000 2.531 68 R HA 0.433 4.773 4.340 -0.000 0.000 0.273 68 R C -0.802 175.454 176.300 -0.074 0.000 1.070 68 R CA -0.784 55.274 56.100 -0.070 0.000 1.112 68 R CB 0.962 31.170 30.300 -0.154 0.000 1.049 68 R HN 0.471 nan 8.270 nan 0.000 0.508 69 K N 0.349 120.728 120.400 -0.035 0.000 2.106 69 K HA 0.343 4.662 4.320 -0.000 0.000 0.246 69 K C 0.226 176.817 176.600 -0.015 0.000 0.987 69 K CA -0.239 56.039 56.287 -0.015 0.000 0.904 69 K CB 1.433 33.939 32.500 0.010 0.000 1.071 69 K HN 0.910 nan 8.250 nan 0.000 0.453 70 G N 0.073 108.877 108.800 0.006 0.000 2.182 70 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 70 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 70 G C -0.308 174.607 174.900 0.025 0.000 1.042 70 G CA -0.260 44.854 45.100 0.023 0.000 0.775 70 G HN 0.307 nan 8.290 nan 0.000 0.501 71 V N 0.893 120.793 119.914 -0.023 0.000 2.348 71 V HA 0.355 4.475 4.120 -0.000 0.000 0.270 71 V C 0.766 176.840 176.094 -0.034 0.000 1.037 71 V CA -0.312 61.949 62.300 -0.065 0.000 0.872 71 V CB 1.219 32.869 31.823 -0.289 0.000 1.002 71 V HN 0.368 nan 8.190 nan 0.000 0.464 72 K N 3.854 124.319 120.400 0.109 0.000 2.118 72 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 72 K C -0.902 175.834 176.600 0.226 0.000 1.000 72 K CA -0.333 56.093 56.287 0.230 0.000 0.929 72 K CB 1.410 34.099 32.500 0.316 0.000 1.021 72 K HN 0.522 nan 8.250 nan 0.000 0.463 73 W N 0.589 122.037 121.300 0.246 0.000 2.509 73 W HA 0.259 4.919 4.660 -0.000 0.000 0.351 73 W C 0.609 177.145 176.519 0.029 0.000 1.107 73 W CA -0.416 56.955 57.345 0.043 0.000 1.264 73 W CB 0.597 30.107 29.460 0.084 0.000 1.312 73 W HN 0.566 nan 8.180 nan 0.000 0.608 74 H N 0.811 119.886 119.070 0.009 0.000 2.730 74 H HA 0.075 4.631 4.556 -0.000 0.000 0.376 74 H C -0.124 175.253 175.328 0.082 0.000 1.299 74 H CA -0.255 55.671 56.048 -0.204 0.000 1.447 74 H CB 0.653 30.224 29.762 -0.319 0.000 1.493 74 H HN 0.322 nan 8.280 nan 0.000 0.619 75 D N 0.590 121.119 120.400 0.215 0.000 2.362 75 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 75 D C -0.723 175.630 176.300 0.089 0.000 1.050 75 D CA -0.753 53.335 54.000 0.146 0.000 0.839 75 D CB 2.092 42.963 40.800 0.118 0.000 1.283 75 D HN 0.376 nan 8.370 nan 0.000 0.477 76 N N 1.123 119.872 118.700 0.082 0.000 2.457 76 N HA 0.185 4.924 4.740 -0.000 0.000 0.290 76 N C 0.638 176.186 175.510 0.063 0.000 1.232 76 N CA -0.663 52.414 53.050 0.045 0.000 0.852 76 N CB 2.268 40.754 38.487 -0.002 0.000 1.313 76 N HN 0.323 nan 8.380 nan 0.000 0.522 77 K N 0.458 120.891 120.400 0.054 0.000 2.103 77 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 77 K C 0.527 177.175 176.600 0.079 0.000 1.048 77 K CA 1.438 57.757 56.287 0.054 0.000 0.930 77 K CB 0.132 32.660 32.500 0.047 0.000 0.716 77 K HN 0.595 nan 8.250 nan 0.000 0.444 78 E N -0.771 119.502 120.200 0.122 0.000 2.474 78 E HA 0.074 4.423 4.350 -0.000 0.000 0.195 78 E C -0.651 176.112 176.600 0.272 0.000 1.039 78 E CA -0.133 56.370 56.400 0.172 0.000 0.881 78 E CB 0.286 30.104 29.700 0.198 0.000 0.970 78 E HN 0.083 nan 8.360 nan 0.000 0.486 79 F N 0.779 120.739 119.950 0.016 0.000 2.635 79 F HA 0.349 4.875 4.527 -0.000 0.000 0.314 79 F C -1.836 173.944 175.800 -0.034 0.000 1.119 79 F CA -0.833 57.164 58.000 -0.005 0.000 1.000 79 F CB 1.422 40.386 39.000 -0.059 0.000 1.278 79 F HN -0.417 nan 8.300 nan 0.000 0.446 80 K N 7.003 126.855 120.400 -0.913 0.000 2.578 80 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 80 K C -2.735 173.296 176.600 -0.949 0.000 0.955 80 K CA -1.881 54.013 56.287 -0.656 0.000 0.825 80 K CB 2.166 34.503 32.500 -0.271 0.000 1.151 80 K HN 0.312 nan 8.250 nan 0.000 0.432 81 P HA -0.051 nan 4.420 nan 0.000 0.268 81 P C 0.300 177.531 177.300 -0.115 0.000 1.205 81 P CA 0.074 63.014 63.100 -0.266 0.000 0.771 81 P CB 1.182 32.969 31.700 0.146 0.000 0.858 82 T N 0.392 114.913 114.554 -0.054 0.000 3.023 82 T HA 0.118 4.467 4.350 -0.000 0.000 0.249 82 T C 0.870 175.601 174.700 0.052 0.000 1.050 82 T CA -0.068 62.026 62.100 -0.010 0.000 1.088 82 T CB 0.097 68.954 68.868 -0.017 0.000 0.946 82 T HN 0.584 nan 8.240 nan 0.000 0.480 83 R N 0.332 120.890 120.500 0.096 0.000 2.939 83 R HA 0.801 5.141 4.340 -0.000 0.000 0.254 83 R C -0.762 175.679 176.300 0.234 0.000 1.123 83 R CA -1.050 55.130 56.100 0.133 0.000 1.020 83 R CB 1.352 31.721 30.300 0.115 0.000 1.206 83 R HN 0.143 nan 8.270 nan 0.000 0.491 84 E N 0.120 120.455 120.200 0.225 0.000 2.700 84 E HA 0.218 4.567 4.350 -0.000 0.000 0.253 84 E C -0.652 176.157 176.600 0.348 0.000 1.175 84 E CA -1.190 55.376 56.400 0.276 0.000 1.010 84 E CB 0.590 30.378 29.700 0.146 0.000 1.284 84 E HN 0.307 nan 8.360 nan 0.000 0.557 85 L N 2.454 123.822 121.223 0.243 0.000 2.485 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 85 L C -0.590 176.394 176.870 0.189 0.000 1.207 85 L CA 0.429 55.427 54.840 0.263 0.000 0.855 85 L CB -0.081 41.953 42.059 -0.043 0.000 1.114 85 L HN 0.601 nan 8.230 nan 0.000 0.485 86 N N 2.923 121.753 118.700 0.217 0.000 2.825 86 N HA 0.401 5.141 4.740 -0.000 0.000 0.253 86 N C 0.038 175.633 175.510 0.141 0.000 1.426 86 N CA -0.301 52.837 53.050 0.145 0.000 0.851 86 N CB 0.887 39.451 38.487 0.129 0.000 1.470 86 N HN 0.524 nan 8.380 nan 0.000 0.517 87 A N -0.047 122.836 122.820 0.106 0.000 2.032 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 87 A C 1.225 178.873 177.584 0.107 0.000 1.165 87 A CA 1.809 53.902 52.037 0.095 0.000 0.645 87 A CB -0.803 18.236 19.000 0.065 0.000 0.807 87 A HN 0.735 nan 8.150 nan 0.000 0.453 88 D N 0.224 120.689 120.400 0.108 0.000 2.178 88 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 88 D C 1.215 177.609 176.300 0.157 0.000 0.980 88 D CA 1.300 55.364 54.000 0.107 0.000 0.842 88 D CB -0.278 40.565 40.800 0.071 0.000 0.948 88 D HN 0.488 nan 8.370 nan 0.000 0.472 89 D N 0.471 120.987 120.400 0.192 0.000 2.077 89 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 89 D C 2.408 178.876 176.300 0.281 0.000 0.986 89 D CA 0.577 54.737 54.000 0.265 0.000 0.829 89 D CB -0.221 40.826 40.800 0.412 0.000 0.983 89 D HN 0.060 nan 8.370 nan 0.000 0.453 90 V N 1.448 121.505 119.914 0.238 0.000 2.282 90 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 90 V C 2.775 179.031 176.094 0.271 0.000 1.057 90 V CA 1.223 63.672 62.300 0.249 0.000 1.032 90 V CB -0.601 31.340 31.823 0.196 0.000 0.645 90 V HN 0.037 nan 8.190 nan 0.000 0.447 91 V N -0.499 119.521 119.914 0.177 0.000 2.343 91 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 91 V C 2.167 178.366 176.094 0.176 0.000 1.051 91 V CA 2.470 64.851 62.300 0.136 0.000 1.036 91 V CB -0.800 31.070 31.823 0.077 0.000 0.654 91 V HN 0.587 nan 8.190 nan 0.000 0.451 92 F N 1.673 121.652 119.950 0.049 0.000 2.069 92 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 92 F C 2.603 178.381 175.800 -0.037 0.000 1.113 92 F CA 1.937 59.939 58.000 0.002 0.000 1.214 92 F CB -0.738 38.245 39.000 -0.028 0.000 0.978 92 F HN 0.107 nan 8.300 nan 0.000 0.474 93 S N 0.405 115.936 115.700 -0.281 0.000 2.372 93 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 93 S C 1.882 176.129 174.600 -0.589 0.000 1.044 93 S CA 2.038 59.923 58.200 -0.523 0.000 1.050 93 S CB -0.893 62.104 63.200 -0.338 0.000 0.901 93 S HN 0.425 nan 8.310 nan 0.000 0.447 94 F N 1.055 120.906 119.950 -0.164 0.000 2.335 94 F HA 0.079 4.606 4.527 -0.000 0.000 0.296 94 F C 2.243 177.911 175.800 -0.220 0.000 1.091 94 F CA 0.624 58.571 58.000 -0.089 0.000 1.399 94 F CB -0.412 38.697 39.000 0.182 0.000 1.067 94 F HN 0.123 nan 8.300 nan 0.000 0.520 95 D N 0.287 120.663 120.400 -0.041 0.000 2.117 95 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 95 D C 2.374 178.537 176.300 -0.230 0.000 0.982 95 D CA 1.011 54.963 54.000 -0.081 0.000 0.828 95 D CB -0.072 40.729 40.800 0.001 0.000 0.967 95 D HN 0.031 nan 8.370 nan 0.000 0.464 96 R N -0.057 120.198 120.500 -0.409 0.000 2.119 96 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 96 R C 2.102 178.052 176.300 -0.582 0.000 1.146 96 R CA 1.807 57.637 56.100 -0.450 0.000 0.962 96 R CB -0.094 29.770 30.300 -0.726 0.000 0.863 96 R HN 0.376 nan 8.270 nan 0.000 0.442 97 Q N -0.301 118.978 119.800 -0.869 0.000 2.062 97 Q HA -0.114 4.226 4.340 -0.000 0.000 0.196 97 Q C 2.109 177.609 176.000 -0.834 0.000 0.967 97 Q CA 1.340 56.356 55.803 -1.312 0.000 0.832 97 Q CB -0.045 27.781 28.738 -1.519 0.000 0.899 97 Q HN 0.282 nan 8.270 nan 0.000 0.442 98 K N 0.919 120.923 120.400 -0.660 0.000 2.007 98 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 98 K C 0.642 177.158 176.600 -0.140 0.000 1.047 98 K CA 0.629 56.786 56.287 -0.216 0.000 0.937 98 K CB 0.086 32.630 32.500 0.072 0.000 0.718 98 K HN -0.025 nan 8.250 nan 0.000 0.438 99 N N 0.455 119.055 118.700 -0.167 0.000 2.401 99 N HA 0.068 4.808 4.740 -0.000 0.000 0.255 99 N C 0.020 175.278 175.510 -0.419 0.000 1.110 99 N CA 0.168 53.103 53.050 -0.192 0.000 0.949 99 N CB 1.523 39.956 38.487 -0.089 0.000 1.110 99 N HN 0.273 nan 8.380 nan 0.000 0.490 100 A N 3.509 126.011 122.820 -0.530 0.000 2.121 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 100 A C 1.629 179.049 177.584 -0.272 0.000 1.154 100 A CA 1.139 52.747 52.037 -0.716 0.000 0.679 100 A CB -0.207 18.563 19.000 -0.384 0.000 0.795 100 A HN 0.844 nan 8.150 nan 0.000 0.458 101 Q N -0.258 119.450 119.800 -0.152 0.000 2.398 101 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 101 Q C 0.577 176.576 176.000 -0.002 0.000 0.932 101 Q CA -0.272 55.500 55.803 -0.052 0.000 0.916 101 Q CB 0.001 28.717 28.738 -0.036 0.000 1.024 101 Q HN 0.637 nan 8.270 nan 0.000 0.504 102 N N 1.646 120.353 118.700 0.012 0.000 2.454 102 N HA -0.034 4.706 4.740 -0.000 0.000 0.260 102 N C -2.029 173.555 175.510 0.123 0.000 1.218 102 N CA -1.089 52.016 53.050 0.092 0.000 0.904 102 N CB 1.154 39.708 38.487 0.110 0.000 1.065 102 N HN -0.143 nan 8.380 nan 0.000 0.462 103 P HA -0.131 nan 4.420 nan 0.000 0.216 103 P C 0.520 177.801 177.300 -0.032 0.000 1.150 103 P CA 1.462 64.560 63.100 -0.004 0.000 0.843 103 P CB -0.015 31.639 31.700 -0.076 0.000 0.787 104 Y N -2.670 117.714 120.300 0.139 0.000 2.561 104 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 104 Y C 2.511 178.484 175.900 0.122 0.000 1.141 104 Y CA 0.780 58.960 58.100 0.134 0.000 1.303 104 Y CB -1.011 37.578 38.460 0.215 0.000 1.015 104 Y HN 0.109 nan 8.280 nan 0.000 0.547 105 H N 1.338 120.502 119.070 0.157 0.000 2.353 105 H HA -0.159 4.396 4.556 -0.000 0.000 0.298 105 H C 1.922 177.388 175.328 0.230 0.000 1.103 105 H CA 2.259 58.389 56.048 0.137 0.000 1.293 105 H CB 0.231 30.018 29.762 0.040 0.000 1.372 105 H HN 0.122 nan 8.280 nan 0.000 0.501 106 K N 0.331 120.816 120.400 0.141 0.000 2.404 106 K HA 0.114 4.433 4.320 -0.000 0.000 0.194 106 K C 0.199 176.808 176.600 0.016 0.000 1.023 106 K CA 0.093 56.409 56.287 0.049 0.000 1.094 106 K CB -0.105 32.445 32.500 0.083 0.000 0.841 106 K HN 0.108 nan 8.250 nan 0.000 0.523 107 V N 2.617 122.570 119.914 0.065 0.000 2.673 107 V HA -0.071 4.049 4.120 -0.000 0.000 0.303 107 V C 0.574 176.686 176.094 0.030 0.000 1.046 107 V CA 0.447 62.790 62.300 0.072 0.000 1.126 107 V CB 0.465 32.408 31.823 0.200 0.000 0.934 107 V HN 0.546 nan 8.190 nan 0.000 0.487 108 S N 3.485 119.193 115.700 0.014 0.000 3.635 108 S HA -0.219 4.251 4.470 -0.000 0.000 0.328 108 S C 1.360 175.901 174.600 -0.100 0.000 1.135 108 S CA 1.328 59.517 58.200 -0.019 0.000 0.942 108 S CB -1.466 61.730 63.200 -0.006 0.000 0.930 108 S HN 2.134 nan 8.310 nan 0.000 0.512 109 G N -0.020 108.723 108.800 -0.094 0.000 2.299 109 G HA2 0.060 4.020 3.960 -0.000 0.000 0.237 109 G HA3 0.060 4.020 3.960 -0.000 0.000 0.237 109 G C 1.296 176.066 174.900 -0.215 0.000 1.027 109 G CA 0.725 45.746 45.100 -0.132 0.000 0.619 109 G HN 2.133 nan 8.290 nan 0.000 0.513 110 G N -0.446 108.142 108.800 -0.352 0.000 2.295 110 G HA2 0.067 4.027 3.960 -0.000 0.000 0.287 110 G HA3 0.067 4.027 3.960 -0.000 0.000 0.287 110 G C 0.361 174.834 174.900 -0.712 0.000 1.055 110 G CA 1.331 46.092 45.100 -0.565 0.000 0.922 110 G HN 2.089 nan 8.290 nan 0.000 0.503 111 S N 0.182 115.413 115.700 -0.783 0.000 3.158 111 S HA 0.525 4.995 4.470 -0.000 0.000 0.215 111 S C 0.468 174.705 174.600 -0.606 0.000 1.359 111 S CA -0.706 57.186 58.200 -0.513 0.000 0.974 111 S CB -0.209 62.794 63.200 -0.329 0.000 1.336 111 S HN 0.341 nan 8.310 nan 0.000 0.488 112 Y N 2.389 122.628 120.300 -0.101 0.000 2.724 112 Y HA 0.215 4.765 4.550 -0.000 0.000 0.354 112 Y C 1.475 177.406 175.900 0.051 0.000 1.270 112 Y CA -0.569 57.511 58.100 -0.034 0.000 1.902 112 Y CB -0.407 38.021 38.460 -0.054 0.000 1.981 112 Y HN 0.629 nan 8.280 nan 0.000 0.428 113 E N 0.742 120.974 120.200 0.053 0.000 2.048 113 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 113 E C 1.105 177.732 176.600 0.044 0.000 1.021 113 E CA 2.014 58.436 56.400 0.037 0.000 0.825 113 E CB -0.106 29.591 29.700 -0.005 0.000 0.756 113 E HN 0.696 nan 8.360 nan 0.000 0.454 114 Y N -0.579 119.725 120.300 0.005 0.000 2.114 114 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 114 Y C 2.148 177.884 175.900 -0.273 0.000 1.143 114 Y CA 1.839 59.840 58.100 -0.165 0.000 1.135 114 Y CB -0.625 37.635 38.460 -0.333 0.000 0.980 114 Y HN 0.179 nan 8.280 nan 0.000 0.499 115 F N 0.866 120.715 119.950 -0.168 0.000 2.043 115 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 115 F C 2.326 178.131 175.800 0.007 0.000 1.118 115 F CA 2.357 60.302 58.000 -0.092 0.000 1.202 115 F CB -0.412 38.646 39.000 0.097 0.000 0.965 115 F HN 0.053 nan 8.300 nan 0.000 0.482 116 E N -0.526 119.862 120.200 0.314 0.000 2.051 116 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 116 E C 2.445 179.079 176.600 0.057 0.000 0.991 116 E CA 1.260 57.782 56.400 0.203 0.000 0.799 116 E CB -0.857 28.965 29.700 0.203 0.000 0.748 116 E HN 0.508 nan 8.360 nan 0.000 0.449 117 G N 0.258 109.063 108.800 0.007 0.000 2.450 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 117 G C 1.353 176.223 174.900 -0.050 0.000 1.130 117 G CA 0.791 45.861 45.100 -0.051 0.000 0.760 117 G HN 0.185 nan 8.290 nan 0.000 0.557 118 M N 0.498 120.057 119.600 -0.068 0.000 2.618 118 M HA 0.212 4.692 4.480 -0.000 0.000 0.240 118 M C 1.733 178.000 176.300 -0.055 0.000 1.123 118 M CA 0.586 55.854 55.300 -0.053 0.000 1.060 118 M CB 0.279 32.826 32.600 -0.088 0.000 1.535 118 M HN 0.313 nan 8.290 nan 0.000 0.507 119 G N 1.136 109.903 108.800 -0.055 0.000 2.198 119 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 119 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 119 G C 0.650 175.496 174.900 -0.091 0.000 1.025 119 G CA 0.013 45.092 45.100 -0.036 0.000 0.769 119 G HN 0.487 nan 8.290 nan 0.000 0.507 120 L N -0.656 120.413 121.223 -0.256 0.000 2.131 120 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 120 L C 0.387 177.157 176.870 -0.167 0.000 1.092 120 L CA 1.754 56.334 54.840 -0.433 0.000 0.759 120 L CB -1.165 40.143 42.059 -1.251 0.000 0.903 120 L HN 0.210 nan 8.230 nan 0.000 0.435 121 P HA -0.204 nan 4.420 nan 0.000 0.218 121 P C 1.440 178.813 177.300 0.122 0.000 1.148 121 P CA 1.341 64.593 63.100 0.254 0.000 0.822 121 P CB 0.085 31.942 31.700 0.262 0.000 0.784 122 E N -0.901 119.334 120.200 0.059 0.000 2.190 122 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 122 E C 1.771 178.378 176.600 0.012 0.000 0.978 122 E CA 0.298 56.719 56.400 0.034 0.000 0.839 122 E CB -0.272 29.441 29.700 0.021 0.000 0.787 122 E HN 0.107 nan 8.360 nan 0.000 0.473 123 L N 1.245 122.460 121.223 -0.013 0.000 2.023 123 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 123 L C 0.994 177.833 176.870 -0.053 0.000 1.073 123 L CA 0.886 55.696 54.840 -0.050 0.000 0.745 123 L CB -0.077 41.933 42.059 -0.081 0.000 0.900 123 L HN 0.066 nan 8.230 nan 0.000 0.435 124 I N 0.249 120.816 120.570 -0.005 0.000 2.452 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 124 I C 1.482 177.647 176.117 0.081 0.000 1.079 124 I CA -0.027 61.308 61.300 0.059 0.000 1.387 124 I CB 1.464 39.589 38.000 0.209 0.000 1.404 124 I HN 0.125 nan 8.210 nan 0.000 0.522 125 S N 5.638 121.371 115.700 0.054 0.000 2.404 125 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 125 S C 0.418 175.051 174.600 0.056 0.000 1.040 125 S CA 0.517 58.746 58.200 0.047 0.000 0.957 125 S CB 0.199 63.415 63.200 0.027 0.000 0.826 125 S HN 0.803 nan 8.310 nan 0.000 0.491 126 E N -0.744 119.491 120.200 0.058 0.000 2.388 126 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 126 E C -1.791 174.805 176.600 -0.006 0.000 1.019 126 E CA -0.997 55.424 56.400 0.034 0.000 0.806 126 E CB 1.504 31.213 29.700 0.015 0.000 1.246 126 E HN -0.036 nan 8.360 nan 0.000 0.443 127 V N 2.486 122.363 119.914 -0.063 0.000 2.239 127 V HA 0.268 4.388 4.120 -0.000 0.000 0.267 127 V C -0.072 175.917 176.094 -0.175 0.000 1.056 127 V CA -0.657 61.494 62.300 -0.248 0.000 0.830 127 V CB 0.461 32.132 31.823 -0.255 0.000 1.090 127 V HN 0.543 nan 8.190 nan 0.000 0.459 128 K N 2.697 123.006 120.400 -0.151 0.000 2.168 128 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 128 K C 0.157 176.708 176.600 -0.083 0.000 1.010 128 K CA -0.434 55.804 56.287 -0.082 0.000 0.929 128 K CB 1.113 33.584 32.500 -0.048 0.000 0.998 128 K HN 0.459 nan 8.250 nan 0.000 0.479 129 K N 2.735 123.113 120.400 -0.036 0.000 2.473 129 K HA 0.127 4.447 4.320 -0.000 0.000 0.246 129 K C 0.362 176.961 176.600 -0.001 0.000 1.011 129 K CA -0.296 55.983 56.287 -0.014 0.000 0.984 129 K CB 0.872 33.377 32.500 0.007 0.000 1.250 129 K HN 0.341 nan 8.250 nan 0.000 0.454 130 V N 2.383 122.296 119.914 -0.001 0.000 2.307 130 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 130 V C 0.475 176.582 176.094 0.022 0.000 1.045 130 V CA 1.897 64.202 62.300 0.008 0.000 1.024 130 V CB -0.740 31.086 31.823 0.005 0.000 0.651 130 V HN 0.991 nan 8.190 nan 0.000 0.449 131 D N -4.091 116.327 120.400 0.030 0.000 2.671 131 D HA 0.157 4.797 4.640 -0.000 0.000 0.273 131 D C -0.163 176.166 176.300 0.049 0.000 1.264 131 D CA -0.534 53.490 54.000 0.040 0.000 0.788 131 D CB 0.352 41.180 40.800 0.046 0.000 1.324 131 D HN -0.181 nan 8.370 nan 0.000 0.424 132 D N -0.678 119.753 120.400 0.051 0.000 2.311 132 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 132 D C 0.148 176.490 176.300 0.070 0.000 1.000 132 D CA 1.546 55.582 54.000 0.059 0.000 0.910 132 D CB -0.256 40.578 40.800 0.057 0.000 0.900 132 D HN 0.491 nan 8.370 nan 0.000 0.463 133 N N -1.770 116.975 118.700 0.075 0.000 2.299 133 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 133 N C -1.143 174.432 175.510 0.107 0.000 1.254 133 N CA -0.068 53.036 53.050 0.089 0.000 0.879 133 N CB 1.504 40.046 38.487 0.091 0.000 1.214 133 N HN -0.183 nan 8.380 nan 0.000 0.510 134 T N 0.408 115.007 114.554 0.075 0.000 3.031 134 T HA 0.359 4.709 4.350 -0.000 0.000 0.305 134 T C -0.721 173.989 174.700 0.016 0.000 0.985 134 T CA -0.433 61.683 62.100 0.028 0.000 1.008 134 T CB 2.067 70.945 68.868 0.016 0.000 1.005 134 T HN -0.276 nan 8.240 nan 0.000 0.444 135 V N 3.115 123.052 119.914 0.039 0.000 2.769 135 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 135 V C -0.260 175.854 176.094 0.033 0.000 1.058 135 V CA -0.762 61.546 62.300 0.013 0.000 0.952 135 V CB 2.061 33.892 31.823 0.015 0.000 1.019 135 V HN 0.838 nan 8.190 nan 0.000 0.445 136 Q N 1.846 121.602 119.800 -0.073 0.000 2.285 136 Q HA 0.553 4.893 4.340 -0.000 0.000 0.269 136 Q C -2.050 173.891 176.000 -0.098 0.000 1.030 136 Q CA -0.469 55.335 55.803 0.002 0.000 0.788 136 Q CB 1.839 30.575 28.738 -0.004 0.000 1.266 136 Q HN 0.626 nan 8.270 nan 0.000 0.438 137 F N 2.647 122.702 119.950 0.176 0.000 2.404 137 F HA 0.445 4.972 4.527 -0.000 0.000 0.354 137 F C -0.368 175.491 175.800 0.097 0.000 1.122 137 F CA -0.671 57.412 58.000 0.138 0.000 1.080 137 F CB 1.628 40.775 39.000 0.245 0.000 1.131 137 F HN 0.220 nan 8.300 nan 0.000 0.471 138 V N 5.871 125.890 119.914 0.175 0.000 2.313 138 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 138 V C 0.028 176.153 176.094 0.051 0.000 1.017 138 V CA -0.731 61.627 62.300 0.097 0.000 0.823 138 V CB 0.937 32.790 31.823 0.050 0.000 1.010 138 V HN 0.553 nan 8.190 nan 0.000 0.443 139 L N 3.450 124.676 121.223 0.005 0.000 2.416 139 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 139 L C 1.744 178.596 176.870 -0.030 0.000 1.093 139 L CA -0.376 54.422 54.840 -0.071 0.000 0.801 139 L CB 1.274 43.222 42.059 -0.185 0.000 1.191 139 L HN 0.737 nan 8.230 nan 0.000 0.459 140 T N -1.847 112.686 114.554 -0.035 0.000 3.088 140 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 140 T C 0.502 175.193 174.700 -0.016 0.000 1.122 140 T CA 0.041 62.131 62.100 -0.016 0.000 1.095 140 T CB -0.075 68.787 68.868 -0.010 0.000 0.930 140 T HN 0.759 nan 8.240 nan 0.000 0.508 141 R N -0.600 119.886 120.500 -0.024 0.000 2.712 141 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 141 R C -3.496 172.800 176.300 -0.007 0.000 1.032 141 R CA -1.985 54.108 56.100 -0.011 0.000 0.874 141 R CB -0.049 30.246 30.300 -0.009 0.000 1.256 141 R HN -0.147 nan 8.270 nan 0.000 0.468 142 P HA 0.103 nan 4.420 nan 0.000 0.276 142 P C -1.002 176.337 177.300 0.065 0.000 1.230 142 P CA 0.048 63.184 63.100 0.060 0.000 0.776 142 P CB 1.035 32.775 31.700 0.066 0.000 0.888 143 E N 1.840 122.096 120.200 0.093 0.000 2.186 143 E HA 0.314 4.664 4.350 -0.000 0.000 0.255 143 E C 0.978 177.704 176.600 0.210 0.000 0.881 143 E CA -0.709 55.760 56.400 0.115 0.000 0.752 143 E CB 1.771 31.507 29.700 0.059 0.000 1.176 143 E HN 0.403 nan 8.360 nan 0.000 0.421 144 A N 6.341 129.285 122.820 0.206 0.000 1.869 144 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 144 A C -0.491 177.252 177.584 0.266 0.000 1.203 144 A CA 1.531 53.712 52.037 0.239 0.000 0.638 144 A CB -1.140 18.004 19.000 0.241 0.000 0.831 144 A HN 0.474 nan 8.150 nan 0.000 0.450 145 P HA 0.080 nan 4.420 nan 0.000 0.255 145 P C 0.788 178.196 177.300 0.181 0.000 1.357 145 P CA -0.105 63.141 63.100 0.243 0.000 0.839 145 P CB -0.145 31.711 31.700 0.259 0.000 1.356 146 F N 1.421 121.366 119.950 -0.008 0.000 2.095 146 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 146 F C 2.061 177.700 175.800 -0.267 0.000 1.104 146 F CA 1.213 59.093 58.000 -0.200 0.000 1.232 146 F CB -0.761 37.976 39.000 -0.438 0.000 0.987 146 F HN -0.164 nan 8.300 nan 0.000 0.475 147 L N 0.330 121.432 121.223 -0.201 0.000 1.990 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 147 L C 2.539 179.201 176.870 -0.347 0.000 1.072 147 L CA 2.275 56.942 54.840 -0.289 0.000 0.755 147 L CB -1.794 40.252 42.059 -0.020 0.000 0.889 147 L HN 0.287 nan 8.230 nan 0.000 0.432 148 A N -0.369 122.376 122.820 -0.125 0.000 1.883 148 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 148 A C 1.893 179.404 177.584 -0.122 0.000 1.186 148 A CA 1.899 53.918 52.037 -0.030 0.000 0.624 148 A CB -0.774 18.358 19.000 0.220 0.000 0.822 148 A HN 0.494 nan 8.150 nan 0.000 0.444 149 D N 0.134 120.456 120.400 -0.129 0.000 2.149 149 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 149 D C 1.752 177.842 176.300 -0.350 0.000 1.001 149 D CA 1.306 55.241 54.000 -0.108 0.000 0.849 149 D CB -0.432 40.322 40.800 -0.078 0.000 0.939 149 D HN 0.492 nan 8.370 nan 0.000 0.449 150 L N 0.032 120.864 121.223 -0.652 0.000 2.362 150 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 150 L C 2.161 178.659 176.870 -0.620 0.000 1.134 150 L CA 0.643 55.041 54.840 -0.738 0.000 0.807 150 L CB -0.266 41.209 42.059 -0.973 0.000 0.927 150 L HN -0.022 nan 8.230 nan 0.000 0.447 151 A N -0.852 121.617 122.820 -0.584 0.000 2.218 151 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 151 A C 1.252 178.599 177.584 -0.395 0.000 1.168 151 A CA 0.027 51.690 52.037 -0.624 0.000 0.804 151 A CB -0.151 18.140 19.000 -1.181 0.000 0.834 151 A HN 0.211 nan 8.150 nan 0.000 0.482 152 M N 0.125 119.527 119.600 -0.330 0.000 2.198 152 M HA 0.072 4.552 4.480 -0.000 0.000 0.315 152 M C 0.539 176.574 176.300 -0.442 0.000 1.134 152 M CA -0.191 54.961 55.300 -0.247 0.000 1.171 152 M CB 0.346 32.886 32.600 -0.101 0.000 1.413 152 M HN 0.268 nan 8.290 nan 0.000 0.467 153 D N 1.344 121.476 120.400 -0.448 0.000 2.149 153 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 153 D C 1.554 177.572 176.300 -0.469 0.000 0.990 153 D CA 1.704 55.357 54.000 -0.578 0.000 0.839 153 D CB -0.264 39.827 40.800 -1.182 0.000 0.948 153 D HN 0.664 nan 8.370 nan 0.000 0.460 154 F N 1.099 120.800 119.950 -0.416 0.000 2.293 154 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 154 F C 1.941 177.605 175.800 -0.227 0.000 1.086 154 F CA 0.491 58.357 58.000 -0.224 0.000 1.375 154 F CB -0.516 38.424 39.000 -0.100 0.000 1.045 154 F HN -0.151 nan 8.300 nan 0.000 0.516 155 A N 0.434 122.526 122.820 -1.214 0.000 2.310 155 A HA 0.263 4.583 4.320 -0.000 0.000 0.230 155 A C 0.917 178.176 177.584 -0.542 0.000 1.294 155 A CA -0.134 51.352 52.037 -0.918 0.000 0.898 155 A CB -1.209 17.258 19.000 -0.889 0.000 0.917 155 A HN 0.285 nan 8.150 nan 0.000 0.491 156 S N 0.099 115.524 115.700 -0.459 0.000 2.549 156 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 156 S C -0.023 174.408 174.600 -0.282 0.000 1.321 156 S CA -0.055 57.956 58.200 -0.314 0.000 1.054 156 S CB 0.356 63.332 63.200 -0.375 0.000 0.899 156 S HN 0.318 nan 8.310 nan 0.000 0.497 157 I N 3.701 124.218 120.570 -0.088 0.000 2.352 157 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 157 I C 0.152 176.437 176.117 0.281 0.000 1.036 157 I CA 0.373 61.704 61.300 0.051 0.000 1.336 157 I CB 0.238 38.313 38.000 0.126 0.000 1.407 157 I HN 0.450 nan 8.210 nan 0.000 0.497 158 L N 4.194 125.545 121.223 0.213 0.000 2.387 158 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 158 L C 0.577 177.586 176.870 0.231 0.000 1.059 158 L CA -0.754 54.261 54.840 0.292 0.000 0.801 158 L CB 1.377 43.499 42.059 0.104 0.000 1.223 158 L HN 0.511 nan 8.230 nan 0.000 0.456 159 S N 0.361 115.926 115.700 -0.224 0.000 2.439 159 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 159 S C 0.742 175.061 174.600 -0.468 0.000 1.170 159 S CA -0.609 57.102 58.200 -0.814 0.000 1.054 159 S CB 0.794 63.146 63.200 -1.414 0.000 0.956 159 S HN 0.609 nan 8.310 nan 0.000 0.490 160 K N 4.764 124.938 120.400 -0.376 0.000 2.097 160 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 160 K C 1.791 178.111 176.600 -0.467 0.000 1.049 160 K CA 2.215 58.157 56.287 -0.575 0.000 0.933 160 K CB -0.380 31.946 32.500 -0.289 0.000 0.717 160 K HN 0.810 nan 8.250 nan 0.000 0.442 161 E N -1.060 118.952 120.200 -0.314 0.000 2.017 161 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 161 E C 1.870 178.384 176.600 -0.144 0.000 0.997 161 E CA 1.221 57.541 56.400 -0.133 0.000 0.804 161 E CB -0.426 29.285 29.700 0.019 0.000 0.757 161 E HN 0.420 nan 8.360 nan 0.000 0.448 162 Y N 0.962 120.899 120.300 -0.606 0.000 2.207 162 Y HA -0.213 4.336 4.550 -0.000 0.000 0.287 162 Y C 1.964 177.550 175.900 -0.522 0.000 1.156 162 Y CA 1.421 58.907 58.100 -1.022 0.000 1.182 162 Y CB -0.863 36.810 38.460 -1.313 0.000 0.979 162 Y HN 0.172 nan 8.280 nan 0.000 0.521 163 A N 0.028 122.513 122.820 -0.557 0.000 1.877 163 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 163 A C 2.053 179.514 177.584 -0.206 0.000 1.186 163 A CA 2.002 53.694 52.037 -0.575 0.000 0.620 163 A CB -0.860 17.552 19.000 -0.981 0.000 0.822 163 A HN 0.480 nan 8.150 nan 0.000 0.443 164 D N -0.020 120.247 120.400 -0.222 0.000 2.117 164 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 164 D C 2.299 178.579 176.300 -0.034 0.000 0.987 164 D CA 1.494 55.441 54.000 -0.088 0.000 0.829 164 D CB -0.513 40.235 40.800 -0.087 0.000 0.961 164 D HN 0.401 nan 8.370 nan 0.000 0.460 165 A N 1.258 124.068 122.820 -0.016 0.000 1.859 165 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 165 A C 2.097 179.688 177.584 0.012 0.000 1.198 165 A CA 1.961 54.040 52.037 0.070 0.000 0.629 165 A CB -0.518 18.635 19.000 0.254 0.000 0.830 165 A HN 0.112 nan 8.150 nan 0.000 0.446 166 M N -1.390 118.152 119.600 -0.097 0.000 2.279 166 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 166 M C 2.132 178.419 176.300 -0.022 0.000 1.062 166 M CA 1.029 56.281 55.300 -0.080 0.000 1.099 166 M CB -1.258 31.220 32.600 -0.205 0.000 1.394 166 M HN 0.362 nan 8.290 nan 0.000 0.426 167 M N 0.416 120.011 119.600 -0.009 0.000 2.099 167 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 167 M C 1.968 178.241 176.300 -0.045 0.000 1.067 167 M CA 1.727 56.990 55.300 -0.061 0.000 1.124 167 M CB -0.665 31.902 32.600 -0.056 0.000 1.353 167 M HN 0.234 nan 8.290 nan 0.000 0.410 168 K N -0.430 119.960 120.400 -0.017 0.000 2.057 168 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 168 K C 1.795 178.396 176.600 0.002 0.000 1.050 168 K CA 1.368 57.653 56.287 -0.005 0.000 0.935 168 K CB -0.265 32.242 32.500 0.012 0.000 0.715 168 K HN 0.304 nan 8.250 nan 0.000 0.439 169 A N 0.591 123.419 122.820 0.013 0.000 2.216 169 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 169 A C 1.474 179.063 177.584 0.009 0.000 1.160 169 A CA 1.089 53.139 52.037 0.022 0.000 0.725 169 A CB -0.735 18.291 19.000 0.042 0.000 0.784 169 A HN 0.473 nan 8.150 nan 0.000 0.472 170 G N -1.296 107.498 108.800 -0.010 0.000 2.153 170 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.252 170 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.252 170 G C 0.369 175.261 174.900 -0.014 0.000 0.994 170 G CA 0.962 46.050 45.100 -0.018 0.000 0.698 170 G HN 1.491 nan 8.290 nan 0.000 0.521 171 T N -2.186 112.363 114.554 -0.008 0.000 3.585 171 T HA 0.597 4.947 4.350 -0.000 0.000 0.252 171 T C -1.017 173.690 174.700 0.011 0.000 1.382 171 T CA -0.496 61.608 62.100 0.007 0.000 1.584 171 T CB 2.124 71.008 68.868 0.027 0.000 0.892 171 T HN 0.113 nan 8.240 nan 0.000 0.671 172 P HA -0.134 nan 4.420 nan 0.000 0.219 172 P C 0.972 178.385 177.300 0.189 0.000 1.146 172 P CA 1.218 64.382 63.100 0.105 0.000 0.808 172 P CB 0.369 31.975 31.700 -0.157 0.000 0.779 173 E N 0.972 121.235 120.200 0.104 0.000 2.160 173 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 173 E C 1.966 178.631 176.600 0.108 0.000 0.991 173 E CA 1.282 57.749 56.400 0.112 0.000 0.810 173 E CB -0.782 28.970 29.700 0.086 0.000 0.742 173 E HN 0.367 nan 8.360 nan 0.000 0.466 174 K N 0.161 120.606 120.400 0.075 0.000 2.281 174 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 174 K C 1.965 178.604 176.600 0.064 0.000 1.046 174 K CA 0.796 57.134 56.287 0.085 0.000 0.938 174 K CB -0.191 32.359 32.500 0.083 0.000 0.737 174 K HN 0.094 nan 8.250 nan 0.000 0.458 175 L N 1.423 122.595 121.223 -0.086 0.000 2.083 175 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 175 L C 1.194 178.127 176.870 0.104 0.000 1.083 175 L CA 1.943 56.679 54.840 -0.174 0.000 0.752 175 L CB -0.147 41.708 42.059 -0.340 0.000 0.899 175 L HN 0.078 nan 8.230 nan 0.000 0.433 176 D N -1.263 119.216 120.400 0.132 0.000 2.305 176 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 176 D C 2.016 178.490 176.300 0.289 0.000 0.974 176 D CA 0.769 54.890 54.000 0.201 0.000 0.871 176 D CB 0.370 41.266 40.800 0.160 0.000 0.947 176 D HN 0.312 nan 8.370 nan 0.000 0.516 177 L N 0.274 121.651 121.223 0.257 0.000 2.357 177 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 177 L C 0.289 177.308 176.870 0.248 0.000 1.075 177 L CA 0.670 55.687 54.840 0.296 0.000 0.830 177 L CB 0.103 42.300 42.059 0.230 0.000 0.996 177 L HN -0.159 nan 8.230 nan 0.000 0.467 178 N N 1.290 120.115 118.700 0.209 0.000 2.800 178 N HA 0.261 5.001 4.740 -0.000 0.000 0.240 178 N C -2.584 173.039 175.510 0.187 0.000 1.096 178 N CA -1.292 51.838 53.050 0.134 0.000 0.877 178 N CB 0.959 39.546 38.487 0.166 0.000 1.138 178 N HN 0.029 nan 8.380 nan 0.000 0.509 179 P HA 0.170 nan 4.420 nan 0.000 0.267 179 P C -0.445 176.875 177.300 0.034 0.000 1.205 179 P CA -0.180 63.017 63.100 0.162 0.000 0.765 179 P CB 0.986 32.767 31.700 0.135 0.000 0.828 180 I N 3.317 123.911 120.570 0.041 0.000 2.439 180 I HA 0.540 4.710 4.170 -0.000 0.000 0.283 180 I C 0.698 176.832 176.117 0.029 0.000 1.023 180 I CA 0.084 61.347 61.300 -0.060 0.000 1.100 180 I CB 1.704 39.453 38.000 -0.418 0.000 1.238 180 I HN 0.501 nan 8.210 nan 0.000 0.445 181 G N 2.315 110.925 108.800 -0.318 0.000 3.176 181 G HA2 0.543 4.502 3.960 -0.000 0.000 0.272 181 G HA3 0.543 4.502 3.960 -0.000 0.000 0.272 181 G C 0.259 174.670 174.900 -0.815 0.000 1.349 181 G CA 0.145 45.042 45.100 -0.338 0.000 0.953 181 G HN 0.406 nan 8.290 nan 0.000 0.559 182 T N -2.628 111.588 114.554 -0.563 0.000 3.044 182 T HA 0.388 4.738 4.350 -0.000 0.000 0.260 182 T C 1.205 175.956 174.700 0.086 0.000 1.019 182 T CA 0.727 62.570 62.100 -0.427 0.000 0.921 182 T CB 0.145 68.727 68.868 -0.476 0.000 1.053 182 T HN 0.870 nan 8.240 nan 0.000 0.533 183 G N 2.873 111.690 108.800 0.027 0.000 2.699 183 G HA2 0.361 4.321 3.960 -0.000 0.000 0.246 183 G HA3 0.361 4.321 3.960 -0.000 0.000 0.246 183 G C -0.901 173.987 174.900 -0.020 0.000 1.219 183 G CA -0.952 44.236 45.100 0.147 0.000 0.866 183 G HN 0.108 nan 8.290 nan 0.000 0.572 184 P HA -0.064 nan 4.420 nan 0.000 0.219 184 P C 0.028 176.917 177.300 -0.685 0.000 1.146 184 P CA 1.137 63.531 63.100 -1.176 0.000 0.808 184 P CB 0.150 31.092 31.700 -1.263 0.000 0.779 185 F N 0.003 119.826 119.950 -0.211 0.000 2.575 185 F HA 0.451 4.978 4.527 -0.000 0.000 0.330 185 F C 0.647 176.245 175.800 -0.335 0.000 1.056 185 F CA -0.786 57.102 58.000 -0.187 0.000 0.964 185 F CB 1.495 40.360 39.000 -0.225 0.000 1.258 185 F HN -0.227 nan 8.300 nan 0.000 0.484 186 Q N 1.737 121.484 119.800 -0.088 0.000 2.285 186 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 186 Q C -1.546 174.430 176.000 -0.040 0.000 1.030 186 Q CA -0.866 54.692 55.803 -0.408 0.000 0.788 186 Q CB 2.321 30.547 28.738 -0.853 0.000 1.266 186 Q HN 0.742 nan 8.270 nan 0.000 0.438 187 L N 3.223 124.431 121.223 -0.025 0.000 2.559 187 L HA -0.078 4.261 4.340 -0.000 0.000 0.274 187 L C 0.819 177.591 176.870 -0.164 0.000 1.205 187 L CA 0.813 55.569 54.840 -0.140 0.000 0.907 187 L CB 1.010 42.887 42.059 -0.304 0.000 1.153 187 L HN 1.023 nan 8.230 nan 0.000 0.490 188 Q N 3.476 123.164 119.800 -0.187 0.000 2.481 188 Q HA 0.108 4.448 4.340 -0.000 0.000 0.219 188 Q C 0.027 175.958 176.000 -0.115 0.000 0.920 188 Q CA 0.243 55.978 55.803 -0.113 0.000 0.915 188 Q CB 0.746 29.441 28.738 -0.071 0.000 1.057 188 Q HN 0.758 nan 8.270 nan 0.000 0.581 189 Q N -0.520 119.189 119.800 -0.152 0.000 2.353 189 Q HA 0.238 4.578 4.340 -0.000 0.000 0.275 189 Q C -2.254 173.717 176.000 -0.048 0.000 1.029 189 Q CA -0.728 55.023 55.803 -0.087 0.000 0.848 189 Q CB 2.028 30.728 28.738 -0.062 0.000 1.390 189 Q HN 0.235 nan 8.270 nan 0.000 0.401 190 Y N 2.547 122.771 120.300 -0.128 0.000 2.329 190 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 190 Y C -1.580 174.319 175.900 -0.001 0.000 0.992 190 Y CA -0.451 57.612 58.100 -0.062 0.000 1.151 190 Y CB 1.765 40.227 38.460 0.002 0.000 1.150 190 Y HN 0.576 nan 8.280 nan 0.000 0.450 191 Q N 5.296 124.835 119.800 -0.435 0.000 2.400 191 Q HA 0.310 4.650 4.340 -0.000 0.000 0.255 191 Q C -0.669 174.918 176.000 -0.689 0.000 1.008 191 Q CA -1.181 54.350 55.803 -0.453 0.000 0.841 191 Q CB 1.162 29.787 28.738 -0.189 0.000 1.220 191 Q HN 0.499 nan 8.270 nan 0.000 0.474 192 K N 2.841 122.766 120.400 -0.792 0.000 2.513 192 K HA -0.173 4.147 4.320 -0.000 0.000 0.275 192 K C -0.122 176.381 176.600 -0.162 0.000 1.025 192 K CA 0.767 56.756 56.287 -0.496 0.000 1.125 192 K CB -0.069 32.308 32.500 -0.205 0.000 0.843 192 K HN 0.592 nan 8.250 nan 0.000 0.486 193 D N 0.560 120.973 120.400 0.022 0.000 2.882 193 D HA -0.251 4.389 4.640 -0.000 0.000 0.229 193 D C 0.259 176.580 176.300 0.035 0.000 1.167 193 D CA 1.315 55.356 54.000 0.068 0.000 0.759 193 D CB -0.792 40.033 40.800 0.041 0.000 1.088 193 D HN 0.533 nan 8.370 nan 0.000 0.425 194 S N -1.339 114.377 115.700 0.027 0.000 4.098 194 S HA 0.254 4.724 4.470 -0.000 0.000 0.193 194 S C 0.028 174.663 174.600 0.058 0.000 1.049 194 S CA 0.075 58.284 58.200 0.015 0.000 1.034 194 S CB 1.062 64.242 63.200 -0.034 0.000 1.380 194 S HN 0.198 nan 8.310 nan 0.000 0.629 195 R N 0.209 120.744 120.500 0.059 0.000 2.698 195 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 195 R C -1.652 174.739 176.300 0.151 0.000 1.001 195 R CA -0.459 55.703 56.100 0.103 0.000 0.896 195 R CB 1.964 32.289 30.300 0.042 0.000 1.218 195 R HN 0.298 nan 8.270 nan 0.000 0.462 196 I N 2.039 122.697 120.570 0.148 0.000 2.466 196 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 196 I C -0.447 175.531 176.117 -0.232 0.000 1.026 196 I CA -0.846 60.446 61.300 -0.014 0.000 1.078 196 I CB 2.138 40.079 38.000 -0.099 0.000 1.249 196 I HN 0.352 nan 8.210 nan 0.000 0.429 197 R N 5.500 125.787 120.500 -0.355 0.000 2.494 197 R HA 0.656 4.996 4.340 -0.000 0.000 0.305 197 R C -1.703 174.324 176.300 -0.455 0.000 0.959 197 R CA -0.841 55.091 56.100 -0.280 0.000 0.864 197 R CB 1.975 32.202 30.300 -0.121 0.000 1.159 197 R HN 0.429 nan 8.270 nan 0.000 0.446 198 Y N 0.776 121.012 120.300 -0.106 0.000 2.499 198 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 198 Y C 0.121 176.031 175.900 0.016 0.000 0.987 198 Y CA -1.146 56.895 58.100 -0.098 0.000 1.044 198 Y CB 1.647 39.974 38.460 -0.221 0.000 1.245 198 Y HN 0.105 nan 8.280 nan 0.000 0.461 199 K N 1.232 121.777 120.400 0.241 0.000 2.203 199 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 199 K C -0.604 176.184 176.600 0.314 0.000 0.944 199 K CA -0.895 55.525 56.287 0.222 0.000 0.829 199 K CB 2.035 34.603 32.500 0.113 0.000 1.125 199 K HN 0.809 nan 8.250 nan 0.000 0.430 200 A N 2.308 125.278 122.820 0.251 0.000 2.477 200 A HA 0.191 4.511 4.320 -0.000 0.000 0.246 200 A C -0.451 177.165 177.584 0.054 0.000 1.078 200 A CA -0.134 51.914 52.037 0.017 0.000 0.770 200 A CB -0.245 18.718 19.000 -0.061 0.000 1.011 200 A HN 0.530 nan 8.150 nan 0.000 0.494 201 F N 2.380 122.205 119.950 -0.208 0.000 2.445 201 F HA 0.196 4.723 4.527 -0.000 0.000 0.359 201 F C 0.866 176.649 175.800 -0.028 0.000 1.101 201 F CA -1.098 56.847 58.000 -0.091 0.000 1.177 201 F CB 0.581 39.557 39.000 -0.040 0.000 1.110 201 F HN 0.755 nan 8.300 nan 0.000 0.522 202 D N 3.618 123.845 120.400 -0.290 0.000 2.149 202 D HA -0.082 4.557 4.640 -0.000 0.000 0.201 202 D C 1.787 177.770 176.300 -0.529 0.000 0.972 202 D CA 1.216 55.026 54.000 -0.317 0.000 0.835 202 D CB 0.003 40.695 40.800 -0.179 0.000 0.966 202 D HN 0.755 nan 8.370 nan 0.000 0.476 203 G N 0.086 108.201 108.800 -1.141 0.000 3.262 203 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.228 203 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.228 203 G C 0.198 174.718 174.900 -0.634 0.000 1.197 203 G CA -0.427 44.151 45.100 -0.869 0.000 0.819 203 G HN 0.115 nan 8.290 nan 0.000 0.531 204 Y N 2.064 121.977 120.300 -0.645 0.000 2.712 204 Y HA 0.037 4.587 4.550 -0.000 0.000 0.333 204 Y C 1.578 177.432 175.900 -0.077 0.000 1.225 204 Y CA -1.546 56.527 58.100 -0.045 0.000 1.499 204 Y CB 0.423 38.840 38.460 -0.072 0.000 1.288 204 Y HN 0.391 nan 8.280 nan 0.000 0.575 205 W N 4.920 125.939 121.300 -0.469 0.000 2.425 205 W HA 0.114 4.774 4.660 -0.000 0.000 0.277 205 W C 0.344 176.507 176.519 -0.592 0.000 1.231 205 W CA 0.669 57.738 57.345 -0.460 0.000 1.248 205 W CB -1.109 28.146 29.460 -0.341 0.000 1.117 205 W HN 0.661 nan 8.180 nan 0.000 0.568 206 G N 1.149 108.715 108.800 -2.057 0.000 2.782 206 G HA2 0.312 4.272 3.960 -0.000 0.000 0.201 206 G HA3 0.312 4.272 3.960 -0.000 0.000 0.201 206 G C -0.723 173.848 174.900 -0.548 0.000 1.374 206 G CA -0.578 43.702 45.100 -1.366 0.000 1.039 206 G HN -0.079 nan 8.290 nan 0.000 0.576 207 T N 1.815 116.218 114.554 -0.251 0.000 2.751 207 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 207 T C -0.070 174.655 174.700 0.041 0.000 0.919 207 T CA -0.242 61.815 62.100 -0.071 0.000 1.136 207 T CB 0.425 69.258 68.868 -0.059 0.000 0.875 207 T HN 0.447 nan 8.240 nan 0.000 0.532 208 K N 4.526 124.937 120.400 0.017 0.000 2.485 208 K HA 0.201 4.521 4.320 -0.000 0.000 0.277 208 K C -2.308 174.234 176.600 -0.097 0.000 0.990 208 K CA -1.725 54.543 56.287 -0.031 0.000 0.994 208 K CB -0.726 31.743 32.500 -0.052 0.000 0.906 208 K HN 0.276 nan 8.250 nan 0.000 0.488 209 P HA 0.015 nan 4.420 nan 0.000 0.271 209 P C -0.469 176.804 177.300 -0.045 0.000 1.216 209 P CA -0.235 62.772 63.100 -0.154 0.000 0.776 209 P CB 0.856 32.328 31.700 -0.381 0.000 0.881 210 Q N 0.865 120.679 119.800 0.023 0.000 2.488 210 Q HA 0.063 4.403 4.340 -0.000 0.000 0.211 210 Q C 0.396 176.440 176.000 0.073 0.000 0.967 210 Q CA 0.452 56.279 55.803 0.041 0.000 0.926 210 Q CB 0.028 28.793 28.738 0.046 0.000 0.992 210 Q HN 0.444 nan 8.270 nan 0.000 0.506 211 I N 1.682 122.328 120.570 0.127 0.000 2.325 211 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 211 I C 0.429 176.658 176.117 0.186 0.000 1.019 211 I CA -0.107 61.296 61.300 0.172 0.000 1.302 211 I CB 1.198 39.360 38.000 0.270 0.000 1.401 211 I HN -0.017 nan 8.210 nan 0.000 0.485 212 D N 3.719 124.197 120.400 0.129 0.000 2.194 212 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 212 D C 0.365 176.764 176.300 0.166 0.000 0.964 212 D CA 1.331 55.402 54.000 0.118 0.000 0.846 212 D CB 0.385 41.227 40.800 0.071 0.000 0.962 212 D HN 0.438 nan 8.370 nan 0.000 0.490 213 T N 0.535 115.181 114.554 0.153 0.000 2.921 213 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 213 T C -1.025 173.730 174.700 0.092 0.000 1.013 213 T CA -0.665 61.515 62.100 0.133 0.000 0.990 213 T CB 2.272 71.186 68.868 0.076 0.000 1.023 213 T HN -0.154 nan 8.240 nan 0.000 0.447 214 L N 4.449 125.704 121.223 0.053 0.000 2.313 214 L HA 0.832 5.172 4.340 -0.000 0.000 0.283 214 L C -1.289 175.647 176.870 0.110 0.000 1.013 214 L CA -0.533 54.281 54.840 -0.042 0.000 0.816 214 L CB 1.378 43.171 42.059 -0.443 0.000 1.236 214 L HN 0.494 nan 8.230 nan 0.000 0.419 215 V N 5.195 125.196 119.914 0.145 0.000 2.531 215 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 215 V C -0.869 175.475 176.094 0.415 0.000 1.034 215 V CA -0.496 61.925 62.300 0.202 0.000 0.865 215 V CB 1.560 33.437 31.823 0.089 0.000 0.995 215 V HN 0.472 nan 8.190 nan 0.000 0.424 216 F N 2.349 122.377 119.950 0.129 0.000 2.385 216 F HA 0.487 5.014 4.527 -0.000 0.000 0.360 216 F C 0.764 176.606 175.800 0.070 0.000 1.122 216 F CA -0.681 57.424 58.000 0.174 0.000 1.090 216 F CB 1.781 40.956 39.000 0.292 0.000 1.150 216 F HN 0.439 nan 8.300 nan 0.000 0.472 217 S N 5.544 121.311 115.700 0.112 0.000 2.434 217 S HA 0.473 4.943 4.470 -0.000 0.000 0.318 217 S C 0.031 174.621 174.600 -0.017 0.000 1.062 217 S CA -0.613 57.609 58.200 0.036 0.000 1.116 217 S CB -0.345 62.841 63.200 -0.023 0.000 0.977 217 S HN 0.430 nan 8.310 nan 0.000 0.480 218 I N 5.382 125.980 120.570 0.046 0.000 2.691 218 I HA 0.043 4.213 4.170 -0.000 0.000 0.288 218 I C 0.172 176.269 176.117 -0.033 0.000 1.143 218 I CA 0.407 61.719 61.300 0.021 0.000 1.364 218 I CB -0.003 38.051 38.000 0.091 0.000 1.435 218 I HN 0.464 nan 8.210 nan 0.000 0.551 219 T N 8.249 122.748 114.554 -0.091 0.000 3.060 219 T HA 0.225 4.575 4.350 -0.000 0.000 0.367 219 T C -1.425 173.214 174.700 -0.101 0.000 1.229 219 T CA -1.016 61.028 62.100 -0.093 0.000 1.104 219 T CB 1.247 70.046 68.868 -0.116 0.000 1.083 219 T HN 0.438 nan 8.240 nan 0.000 0.524 220 P HA -0.024 nan 4.420 nan 0.000 0.226 220 P C 0.167 177.412 177.300 -0.091 0.000 1.153 220 P CA 0.646 63.694 63.100 -0.086 0.000 0.777 220 P CB 0.309 31.967 31.700 -0.069 0.000 0.794 221 D N -0.149 120.204 120.400 -0.079 0.000 2.313 221 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 221 D C 1.316 177.576 176.300 -0.066 0.000 1.142 221 D CA -0.348 53.609 54.000 -0.072 0.000 0.847 221 D CB 1.248 42.012 40.800 -0.059 0.000 1.082 221 D HN -0.123 nan 8.370 nan 0.000 0.480 222 A N 3.207 125.987 122.820 -0.066 0.000 1.917 222 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 222 A C 2.129 179.704 177.584 -0.015 0.000 1.182 222 A CA 2.303 54.309 52.037 -0.052 0.000 0.633 222 A CB -0.652 18.314 19.000 -0.058 0.000 0.819 222 A HN 0.641 nan 8.150 nan 0.000 0.448 223 S N -0.461 115.234 115.700 -0.009 0.000 2.383 223 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 223 S C 1.717 176.331 174.600 0.024 0.000 1.026 223 S CA 1.396 59.615 58.200 0.030 0.000 0.981 223 S CB -0.914 62.288 63.200 0.002 0.000 0.818 223 S HN 0.280 nan 8.310 nan 0.000 0.472 224 V N 2.412 122.316 119.914 -0.017 0.000 2.427 224 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 224 V C 2.900 178.975 176.094 -0.033 0.000 1.051 224 V CA 1.694 63.973 62.300 -0.035 0.000 1.048 224 V CB -0.803 30.990 31.823 -0.049 0.000 0.666 224 V HN 0.436 nan 8.190 nan 0.000 0.456 225 R N -0.957 119.523 120.500 -0.033 0.000 2.083 225 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 225 R C 2.369 178.687 176.300 0.030 0.000 1.137 225 R CA 2.097 58.167 56.100 -0.049 0.000 0.951 225 R CB -0.606 29.638 30.300 -0.093 0.000 0.851 225 R HN 0.544 nan 8.270 nan 0.000 0.434 226 Y N 1.433 121.676 120.300 -0.094 0.000 2.181 226 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 226 Y C 2.242 178.099 175.900 -0.072 0.000 1.146 226 Y CA 0.830 58.881 58.100 -0.081 0.000 1.164 226 Y CB -0.834 37.583 38.460 -0.073 0.000 0.982 226 Y HN 0.060 nan 8.280 nan 0.000 0.515 227 A N 0.547 123.309 122.820 -0.097 0.000 1.859 227 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 227 A C 2.343 179.843 177.584 -0.141 0.000 1.198 227 A CA 2.434 54.357 52.037 -0.190 0.000 0.629 227 A CB -0.777 18.152 19.000 -0.119 0.000 0.830 227 A HN 0.499 nan 8.150 nan 0.000 0.446 228 K N -0.674 119.676 120.400 -0.084 0.000 2.152 228 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 228 K C 1.956 178.519 176.600 -0.062 0.000 1.048 228 K CA 1.193 57.437 56.287 -0.072 0.000 0.933 228 K CB -0.347 32.111 32.500 -0.069 0.000 0.721 228 K HN 0.492 nan 8.250 nan 0.000 0.447 229 L N 1.175 122.378 121.223 -0.034 0.000 2.017 229 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 229 L C 2.448 179.303 176.870 -0.025 0.000 1.073 229 L CA 1.545 56.384 54.840 -0.002 0.000 0.745 229 L CB -0.238 41.882 42.059 0.101 0.000 0.894 229 L HN 0.336 nan 8.230 nan 0.000 0.432 230 Q N -0.268 119.479 119.800 -0.088 0.000 2.050 230 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 230 Q C 1.700 177.649 176.000 -0.086 0.000 0.980 230 Q CA 1.444 57.176 55.803 -0.118 0.000 0.840 230 Q CB -0.088 28.499 28.738 -0.251 0.000 0.898 230 Q HN 0.424 nan 8.270 nan 0.000 0.424 231 K N 1.017 121.363 120.400 -0.091 0.000 2.611 231 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 231 K C 0.250 176.819 176.600 -0.051 0.000 1.026 231 K CA 0.024 56.270 56.287 -0.068 0.000 1.063 231 K CB -0.277 32.180 32.500 -0.071 0.000 0.839 231 K HN 0.301 nan 8.250 nan 0.000 0.505 232 N N 1.700 120.373 118.700 -0.046 0.000 2.693 232 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 232 N C 0.011 175.498 175.510 -0.039 0.000 1.119 232 N CA 0.584 53.613 53.050 -0.036 0.000 0.717 232 N CB -0.411 38.059 38.487 -0.028 0.000 1.071 232 N HN 0.445 nan 8.380 nan 0.000 0.555 233 E N -0.670 119.502 120.200 -0.046 0.000 2.427 233 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 233 E C 0.038 176.607 176.600 -0.051 0.000 1.028 233 E CA 0.450 56.822 56.400 -0.045 0.000 0.864 233 E CB 0.330 30.001 29.700 -0.048 0.000 0.813 233 E HN 0.329 nan 8.360 nan 0.000 0.514 234 c N -0.082 118.484 118.600 -0.057 0.000 2.686 234 c HA 0.209 4.779 4.570 -0.000 0.000 0.318 234 c C 0.553 174.606 174.090 -0.062 0.000 1.160 234 c CA -0.667 55.619 56.329 -0.072 0.000 1.396 234 c CB 1.746 44.198 42.510 -0.096 0.000 1.924 234 c HN 0.244 nan 8.230 nan 0.000 0.471 235 Q N 0.902 120.660 119.800 -0.070 0.000 2.391 235 Q HA 0.313 4.652 4.340 -0.000 0.000 0.211 235 Q C -0.085 175.874 176.000 -0.067 0.000 0.908 235 Q CA 0.786 56.552 55.803 -0.061 0.000 0.920 235 Q CB 0.422 29.124 28.738 -0.061 0.000 1.056 235 Q HN 0.618 nan 8.270 nan 0.000 0.523 236 V N 1.102 120.981 119.914 -0.058 0.000 2.841 236 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 236 V C -0.793 175.286 176.094 -0.025 0.000 1.090 236 V CA -0.922 61.365 62.300 -0.022 0.000 0.930 236 V CB 1.961 33.831 31.823 0.078 0.000 1.014 236 V HN 0.300 nan 8.190 nan 0.000 0.425 237 M N 3.800 123.351 119.600 -0.082 0.000 2.470 237 M HA 0.851 5.331 4.480 -0.000 0.000 0.285 237 M C -3.278 172.890 176.300 -0.221 0.000 1.213 237 M CA -1.411 53.745 55.300 -0.239 0.000 0.901 237 M CB 3.222 35.703 32.600 -0.198 0.000 1.718 237 M HN 0.396 nan 8.290 nan 0.000 0.469 238 P HA 0.453 nan 4.420 nan 0.000 0.288 238 P C -1.361 175.639 177.300 -0.499 0.000 1.300 238 P CA -0.178 62.569 63.100 -0.588 0.000 0.910 238 P CB 0.653 31.672 31.700 -1.135 0.000 1.256 239 Y N -2.536 117.783 120.300 0.032 0.000 2.983 239 Y HA -0.149 4.401 4.550 -0.000 0.000 0.185 239 Y C -1.784 174.083 175.900 -0.054 0.000 1.476 239 Y CA -0.626 57.466 58.100 -0.012 0.000 0.866 239 Y CB -3.137 35.276 38.460 -0.078 0.000 1.331 239 Y HN 0.342 nan 8.280 nan 0.000 0.403 240 P HA 0.006 nan 4.420 nan 0.000 0.271 240 P C 0.398 177.657 177.300 -0.069 0.000 1.218 240 P CA -0.236 62.822 63.100 -0.071 0.000 0.780 240 P CB 0.926 32.545 31.700 -0.134 0.000 0.901 241 N N 3.180 121.816 118.700 -0.107 0.000 2.447 241 N HA 0.010 4.749 4.740 -0.000 0.000 0.263 241 N C -1.459 173.974 175.510 -0.129 0.000 1.226 241 N CA -1.333 51.657 53.050 -0.100 0.000 0.906 241 N CB 0.238 38.673 38.487 -0.087 0.000 1.060 241 N HN 0.193 nan 8.380 nan 0.000 0.468 242 P HA -0.168 nan 4.420 nan 0.000 0.217 242 P C 0.794 178.014 177.300 -0.133 0.000 1.151 242 P CA 1.736 64.766 63.100 -0.116 0.000 0.849 242 P CB 0.174 31.840 31.700 -0.056 0.000 0.787 243 A N -0.022 122.737 122.820 -0.102 0.000 1.908 243 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 243 A C 1.863 179.383 177.584 -0.107 0.000 1.181 243 A CA 2.165 54.151 52.037 -0.085 0.000 0.627 243 A CB -1.473 17.491 19.000 -0.059 0.000 0.818 243 A HN 0.122 nan 8.150 nan 0.000 0.445 244 D N 0.076 120.394 120.400 -0.136 0.000 2.350 244 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 244 D C 1.720 177.848 176.300 -0.286 0.000 0.968 244 D CA 0.343 54.227 54.000 -0.192 0.000 0.894 244 D CB -0.221 40.406 40.800 -0.289 0.000 0.909 244 D HN 0.374 nan 8.370 nan 0.000 0.520 245 I N 1.460 121.852 120.570 -0.297 0.000 2.118 245 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 245 I C 2.528 178.496 176.117 -0.249 0.000 1.070 245 I CA 0.906 61.983 61.300 -0.372 0.000 1.327 245 I CB -1.412 36.275 38.000 -0.522 0.000 1.034 245 I HN -0.053 nan 8.210 nan 0.000 0.405 246 A N 1.413 124.130 122.820 -0.171 0.000 1.870 246 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 246 A C 2.489 180.032 177.584 -0.069 0.000 1.224 246 A CA 2.626 54.604 52.037 -0.098 0.000 0.650 246 A CB -0.927 18.035 19.000 -0.064 0.000 0.836 246 A HN 0.412 nan 8.150 nan 0.000 0.454 247 R N -1.120 119.351 120.500 -0.048 0.000 2.094 247 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 247 R C 2.380 178.689 176.300 0.015 0.000 1.137 247 R CA 1.957 58.069 56.100 0.020 0.000 0.943 247 R CB -0.540 29.832 30.300 0.121 0.000 0.850 247 R HN 0.602 nan 8.270 nan 0.000 0.433 248 M N 0.752 120.298 119.600 -0.089 0.000 2.144 248 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 248 M C 2.107 178.380 176.300 -0.045 0.000 1.067 248 M CA 1.623 56.862 55.300 -0.102 0.000 1.095 248 M CB -0.225 32.205 32.600 -0.284 0.000 1.365 248 M HN 0.062 nan 8.290 nan 0.000 0.406 249 K N 0.067 120.431 120.400 -0.060 0.000 2.002 249 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 249 K C 2.028 178.627 176.600 -0.001 0.000 1.048 249 K CA 1.187 57.459 56.287 -0.025 0.000 0.930 249 K CB -0.450 32.031 32.500 -0.031 0.000 0.714 249 K HN 0.450 nan 8.250 nan 0.000 0.438 250 Q N 1.145 120.945 119.800 0.000 0.000 2.124 250 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 250 Q C 0.530 176.544 176.000 0.023 0.000 0.977 250 Q CA 0.697 56.507 55.803 0.012 0.000 0.850 250 Q CB -0.601 28.145 28.738 0.012 0.000 0.901 250 Q HN 0.277 nan 8.270 nan 0.000 0.429 251 D N 1.068 121.491 120.400 0.038 0.000 2.434 251 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 251 D C 0.411 176.733 176.300 0.035 0.000 1.185 251 D CA 0.203 54.233 54.000 0.050 0.000 0.886 251 D CB 0.890 41.749 40.800 0.098 0.000 1.148 251 D HN -0.167 nan 8.370 nan 0.000 0.483 252 K N 1.037 121.452 120.400 0.026 0.000 2.296 252 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 252 K C 1.847 178.460 176.600 0.022 0.000 1.048 252 K CA 0.598 56.898 56.287 0.021 0.000 0.966 252 K CB 0.119 32.628 32.500 0.015 0.000 0.754 252 K HN 0.375 nan 8.250 nan 0.000 0.466 253 S N -0.231 115.483 115.700 0.023 0.000 2.562 253 S HA 0.118 4.588 4.470 -0.000 0.000 0.221 253 S C 0.569 175.185 174.600 0.026 0.000 0.975 253 S CA -0.012 58.200 58.200 0.019 0.000 0.918 253 S CB 0.029 63.236 63.200 0.011 0.000 0.772 253 S HN -0.063 nan 8.310 nan 0.000 0.531 254 I N 3.195 123.787 120.570 0.037 0.000 2.378 254 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 254 I C -0.480 175.654 176.117 0.029 0.000 0.992 254 I CA -0.758 60.565 61.300 0.038 0.000 1.154 254 I CB 1.319 39.357 38.000 0.064 0.000 1.315 254 I HN 0.139 nan 8.210 nan 0.000 0.448 255 N N 7.304 126.019 118.700 0.025 0.000 2.678 255 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 255 N C -0.845 174.688 175.510 0.038 0.000 1.038 255 N CA -0.397 52.673 53.050 0.034 0.000 0.932 255 N CB 0.606 39.117 38.487 0.040 0.000 1.176 255 N HN 0.445 nan 8.380 nan 0.000 0.511 256 L N 4.765 126.014 121.223 0.042 0.000 2.433 256 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 256 L C -0.278 176.661 176.870 0.116 0.000 1.120 256 L CA 0.271 55.149 54.840 0.063 0.000 0.879 256 L CB -0.354 41.727 42.059 0.036 0.000 1.232 256 L HN 0.524 nan 8.230 nan 0.000 0.454 257 M N 5.475 125.153 119.600 0.129 0.000 2.180 257 M HA 0.281 4.761 4.480 -0.000 0.000 0.358 257 M C 0.143 176.535 176.300 0.154 0.000 1.233 257 M CA -0.003 55.380 55.300 0.139 0.000 1.114 257 M CB 1.401 34.099 32.600 0.164 0.000 1.594 257 M HN 0.528 nan 8.290 nan 0.000 0.467 258 E N 4.690 124.948 120.200 0.096 0.000 2.343 258 E HA 0.803 5.153 4.350 -0.000 0.000 0.270 258 E C -1.649 174.897 176.600 -0.091 0.000 0.895 258 E CA -0.945 55.433 56.400 -0.038 0.000 0.767 258 E CB 3.014 32.718 29.700 0.006 0.000 1.248 258 E HN 0.807 nan 8.360 nan 0.000 0.440 259 M N 3.121 122.608 119.600 -0.189 0.000 2.426 259 M HA 0.346 4.826 4.480 -0.000 0.000 0.289 259 M C -2.872 173.330 176.300 -0.163 0.000 1.168 259 M CA -1.807 53.417 55.300 -0.125 0.000 0.933 259 M CB 2.635 35.192 32.600 -0.070 0.000 1.750 259 M HN 0.440 nan 8.290 nan 0.000 0.494 260 P HA 0.209 nan 4.420 nan 0.000 0.271 260 P C -0.255 177.000 177.300 -0.076 0.000 1.216 260 P CA 0.137 63.173 63.100 -0.107 0.000 0.771 260 P CB 0.611 32.260 31.700 -0.084 0.000 0.864 261 G N 1.943 110.711 108.800 -0.053 0.000 2.537 261 G HA2 0.366 4.326 3.960 -0.000 0.000 0.273 261 G HA3 0.366 4.326 3.960 -0.000 0.000 0.273 261 G C -0.652 174.252 174.900 0.007 0.000 1.189 261 G CA -0.439 44.661 45.100 0.001 0.000 0.881 261 G HN 0.516 nan 8.290 nan 0.000 0.535 262 L N 1.518 122.778 121.223 0.062 0.000 2.892 262 L HA 0.393 4.733 4.340 -0.000 0.000 0.251 262 L C -0.379 176.649 176.870 0.262 0.000 1.339 262 L CA -0.730 54.168 54.840 0.096 0.000 0.900 262 L CB -0.523 41.592 42.059 0.093 0.000 1.246 262 L HN 0.703 nan 8.230 nan 0.000 0.524 263 N N -0.411 118.452 118.700 0.271 0.000 2.697 263 N HA 0.805 5.545 4.740 -0.000 0.000 0.272 263 N C -1.316 174.488 175.510 0.489 0.000 1.381 263 N CA -0.768 52.528 53.050 0.410 0.000 0.797 263 N CB 1.969 40.671 38.487 0.359 0.000 1.523 263 N HN -0.148 nan 8.380 nan 0.000 0.518 264 V N -2.463 117.722 119.914 0.452 0.000 3.147 264 V HA 0.941 5.061 4.120 -0.000 0.000 0.306 264 V C -0.090 176.087 176.094 0.138 0.000 1.209 264 V CA -0.892 61.622 62.300 0.357 0.000 1.023 264 V CB 1.795 33.885 31.823 0.444 0.000 1.059 264 V HN 1.048 nan 8.190 nan 0.000 0.435 265 G N 1.302 110.176 108.800 0.124 0.000 2.687 265 G HA2 0.810 4.770 3.960 -0.000 0.000 0.301 265 G HA3 0.810 4.770 3.960 -0.000 0.000 0.301 265 G C -1.616 173.333 174.900 0.083 0.000 1.416 265 G CA -0.563 44.562 45.100 0.043 0.000 1.005 265 G HN 1.228 nan 8.290 nan 0.000 0.509 266 Y N 0.110 120.407 120.300 -0.004 0.000 2.689 266 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 266 Y C -1.836 174.045 175.900 -0.030 0.000 1.208 266 Y CA -1.878 56.204 58.100 -0.030 0.000 1.055 266 Y CB 1.631 40.061 38.460 -0.050 0.000 1.304 266 Y HN 0.563 nan 8.280 nan 0.000 0.455 267 L N 2.050 123.354 121.223 0.136 0.000 2.287 267 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 267 L C -0.690 176.147 176.870 -0.055 0.000 1.022 267 L CA -0.087 54.757 54.840 0.006 0.000 0.814 267 L CB 1.538 43.551 42.059 -0.077 0.000 1.217 267 L HN 0.743 nan 8.230 nan 0.000 0.420 268 S N 4.115 119.837 115.700 0.036 0.000 2.513 268 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 268 S C -0.981 173.620 174.600 0.002 0.000 1.254 268 S CA -0.159 58.060 58.200 0.032 0.000 1.053 268 S CB 0.310 63.584 63.200 0.124 0.000 0.958 268 S HN 0.363 nan 8.310 nan 0.000 0.491 269 Y N 2.515 122.890 120.300 0.125 0.000 2.350 269 Y HA 0.256 4.805 4.550 -0.000 0.000 0.340 269 Y C 0.825 176.781 175.900 0.094 0.000 1.006 269 Y CA -1.393 56.765 58.100 0.097 0.000 1.166 269 Y CB 0.296 38.769 38.460 0.022 0.000 1.168 269 Y HN 0.520 nan 8.280 nan 0.000 0.502 270 N N 3.430 122.278 118.700 0.248 0.000 2.498 270 N HA -0.048 4.692 4.740 -0.000 0.000 0.277 270 N C 0.869 176.415 175.510 0.061 0.000 1.208 270 N CA 0.401 53.513 53.050 0.103 0.000 1.029 270 N CB 0.494 38.881 38.487 -0.167 0.000 1.403 270 N HN 0.650 nan 8.380 nan 0.000 0.500 271 V N 3.052 123.033 119.914 0.110 0.000 3.099 271 V HA -0.216 3.904 4.120 -0.000 0.000 0.269 271 V C 1.489 177.607 176.094 0.039 0.000 1.150 271 V CA 1.868 64.225 62.300 0.094 0.000 1.165 271 V CB -0.461 31.486 31.823 0.207 0.000 0.756 271 V HN 0.820 nan 8.190 nan 0.000 0.527 272 Q N -1.171 118.631 119.800 0.003 0.000 2.155 272 Q HA 0.284 4.624 4.340 -0.000 0.000 0.273 272 Q C -0.206 175.759 176.000 -0.057 0.000 0.857 272 Q CA -0.311 55.478 55.803 -0.023 0.000 1.116 272 Q CB 0.562 29.290 28.738 -0.017 0.000 1.209 272 Q HN 0.265 nan 8.270 nan 0.000 0.460 273 K N 2.437 122.796 120.400 -0.068 0.000 2.592 273 K HA 0.188 4.508 4.320 -0.000 0.000 0.212 273 K C -0.765 175.776 176.600 -0.098 0.000 1.013 273 K CA -0.434 55.803 56.287 -0.084 0.000 1.034 273 K CB 1.562 34.001 32.500 -0.101 0.000 1.292 273 K HN 0.344 nan 8.250 nan 0.000 0.521 274 K N 1.729 122.066 120.400 -0.106 0.000 2.559 274 K HA -0.006 4.314 4.320 -0.000 0.000 0.279 274 K C -1.412 175.057 176.600 -0.218 0.000 0.967 274 K CA -0.295 55.900 56.287 -0.153 0.000 1.000 274 K CB 0.261 32.684 32.500 -0.128 0.000 0.890 274 K HN 0.111 nan 8.250 nan 0.000 0.501 275 P HA 0.007 nan 4.420 nan 0.000 0.255 275 P C 0.425 177.524 177.300 -0.335 0.000 1.301 275 P CA 0.424 63.284 63.100 -0.400 0.000 0.817 275 P CB 0.149 31.443 31.700 -0.677 0.000 1.259 276 L N 0.818 121.882 121.223 -0.265 0.000 2.549 276 L HA -0.097 4.243 4.340 -0.000 0.000 0.229 276 L C 1.888 178.672 176.870 -0.145 0.000 1.158 276 L CA 1.040 55.753 54.840 -0.212 0.000 0.842 276 L CB -0.793 41.195 42.059 -0.119 0.000 0.952 276 L HN 0.092 nan 8.230 nan 0.000 0.452 277 D N -1.428 118.900 120.400 -0.121 0.000 2.363 277 D HA -0.122 4.518 4.640 -0.000 0.000 0.220 277 D C 0.599 176.856 176.300 -0.072 0.000 0.994 277 D CA 0.274 54.234 54.000 -0.066 0.000 0.890 277 D CB -0.177 40.591 40.800 -0.054 0.000 0.906 277 D HN 0.121 nan 8.370 nan 0.000 0.530 278 D N 0.556 120.884 120.400 -0.119 0.000 2.317 278 D HA 0.084 4.724 4.640 -0.000 0.000 0.234 278 D C 1.542 177.769 176.300 -0.122 0.000 1.112 278 D CA -0.541 53.395 54.000 -0.108 0.000 0.840 278 D CB 2.020 42.744 40.800 -0.126 0.000 1.078 278 D HN -0.249 nan 8.370 nan 0.000 0.486 279 V N 5.185 125.047 119.914 -0.086 0.000 2.278 279 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 279 V C 2.350 178.383 176.094 -0.102 0.000 1.062 279 V CA 1.826 64.069 62.300 -0.096 0.000 1.038 279 V CB -0.497 31.295 31.823 -0.052 0.000 0.646 279 V HN 0.598 nan 8.190 nan 0.000 0.447 280 K N -0.195 120.165 120.400 -0.067 0.000 2.074 280 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 280 K C 2.036 178.586 176.600 -0.084 0.000 1.048 280 K CA 1.731 57.990 56.287 -0.047 0.000 0.926 280 K CB -0.505 31.976 32.500 -0.031 0.000 0.713 280 K HN 0.391 nan 8.250 nan 0.000 0.444 281 V N 1.217 121.049 119.914 -0.136 0.000 2.358 281 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 281 V C 2.209 178.133 176.094 -0.283 0.000 1.047 281 V CA 1.616 63.811 62.300 -0.176 0.000 1.035 281 V CB -0.489 31.190 31.823 -0.241 0.000 0.658 281 V HN 0.276 nan 8.190 nan 0.000 0.452 282 R N -0.200 120.075 120.500 -0.375 0.000 2.081 282 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 282 R C 2.436 178.483 176.300 -0.421 0.000 1.131 282 R CA 1.723 57.451 56.100 -0.621 0.000 0.960 282 R CB -0.360 29.642 30.300 -0.495 0.000 0.856 282 R HN 0.614 nan 8.270 nan 0.000 0.436 283 Q N 0.033 119.664 119.800 -0.281 0.000 2.084 283 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 283 Q C 2.247 178.188 176.000 -0.098 0.000 0.978 283 Q CA 1.457 57.084 55.803 -0.294 0.000 0.844 283 Q CB -0.157 28.531 28.738 -0.084 0.000 0.898 283 Q HN 0.360 nan 8.270 nan 0.000 0.426 284 A N 1.195 124.010 122.820 -0.009 0.000 1.883 284 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 284 A C 2.090 179.712 177.584 0.064 0.000 1.186 284 A CA 1.220 53.301 52.037 0.075 0.000 0.624 284 A CB -0.810 18.196 19.000 0.009 0.000 0.822 284 A HN 0.300 nan 8.150 nan 0.000 0.444 285 L N -0.733 120.454 121.223 -0.060 0.000 2.127 285 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 285 L C 2.768 179.871 176.870 0.389 0.000 1.089 285 L CA 1.732 56.598 54.840 0.043 0.000 0.757 285 L CB -0.869 41.072 42.059 -0.197 0.000 0.899 285 L HN 0.391 nan 8.230 nan 0.000 0.434 286 T N -1.470 113.170 114.554 0.143 0.000 2.701 286 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 286 T C 1.735 176.470 174.700 0.060 0.000 1.040 286 T CA 1.229 63.350 62.100 0.035 0.000 1.147 286 T CB -0.339 68.288 68.868 -0.403 0.000 0.865 286 T HN 0.167 nan 8.240 nan 0.000 0.426 287 Y N 1.573 121.898 120.300 0.041 0.000 2.207 287 Y HA -0.033 4.517 4.550 -0.000 0.000 0.287 287 Y C 2.634 178.665 175.900 0.218 0.000 1.156 287 Y CA 0.575 58.751 58.100 0.126 0.000 1.182 287 Y CB -0.735 37.770 38.460 0.075 0.000 0.979 287 Y HN 0.211 nan 8.280 nan 0.000 0.521 288 A N -0.446 122.616 122.820 0.402 0.000 2.121 288 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 288 A C 0.891 178.779 177.584 0.507 0.000 1.154 288 A CA 0.535 52.826 52.037 0.424 0.000 0.679 288 A CB -0.743 18.507 19.000 0.418 0.000 0.795 288 A HN 0.053 nan 8.150 nan 0.000 0.458 289 V N 1.766 121.921 119.914 0.401 0.000 2.406 289 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 289 V C 0.146 176.281 176.094 0.067 0.000 1.043 289 V CA -0.643 61.759 62.300 0.171 0.000 0.915 289 V CB 0.850 32.707 31.823 0.057 0.000 0.988 289 V HN 0.492 nan 8.190 nan 0.000 0.466 290 N N 4.397 122.906 118.700 -0.319 0.000 2.549 290 N HA 0.062 4.802 4.740 -0.000 0.000 0.267 290 N C 1.036 176.389 175.510 -0.261 0.000 1.182 290 N CA 0.155 52.789 53.050 -0.692 0.000 1.019 290 N CB 0.333 38.140 38.487 -1.132 0.000 1.380 290 N HN 0.660 nan 8.380 nan 0.000 0.505 291 K N 2.267 122.608 120.400 -0.099 0.000 2.063 291 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 291 K C 0.698 177.278 176.600 -0.033 0.000 1.048 291 K CA 1.525 57.790 56.287 -0.036 0.000 0.928 291 K CB 0.161 32.670 32.500 0.015 0.000 0.713 291 K HN 0.503 nan 8.250 nan 0.000 0.442 292 D N 0.139 120.518 120.400 -0.035 0.000 2.123 292 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 292 D C 1.823 178.108 176.300 -0.025 0.000 0.992 292 D CA 1.408 55.400 54.000 -0.015 0.000 0.833 292 D CB -0.114 40.687 40.800 0.002 0.000 0.954 292 D HN 0.393 nan 8.370 nan 0.000 0.455 293 A N 1.249 124.024 122.820 -0.074 0.000 1.908 293 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 293 A C 2.360 179.925 177.584 -0.032 0.000 1.181 293 A CA 1.051 53.047 52.037 -0.068 0.000 0.627 293 A CB -0.735 18.191 19.000 -0.123 0.000 0.818 293 A HN 0.180 nan 8.150 nan 0.000 0.445 294 I N 0.056 120.610 120.570 -0.027 0.000 2.113 294 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 294 I C 2.236 178.423 176.117 0.118 0.000 1.070 294 I CA 1.073 62.386 61.300 0.021 0.000 1.332 294 I CB -0.419 37.596 38.000 0.025 0.000 1.044 294 I HN 0.248 nan 8.210 nan 0.000 0.402 295 I N 1.020 121.673 120.570 0.139 0.000 2.194 295 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 295 I C 2.511 178.730 176.117 0.170 0.000 1.093 295 I CA 1.805 63.226 61.300 0.201 0.000 1.355 295 I CB -1.329 36.699 38.000 0.046 0.000 1.046 295 I HN 0.339 nan 8.210 nan 0.000 0.413 296 K N 0.753 121.203 120.400 0.082 0.000 2.025 296 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 296 K C 2.232 178.856 176.600 0.041 0.000 1.049 296 K CA 1.527 57.846 56.287 0.054 0.000 0.933 296 K CB 0.013 32.528 32.500 0.025 0.000 0.714 296 K HN 0.270 nan 8.250 nan 0.000 0.438 297 A N 0.158 122.991 122.820 0.022 0.000 1.898 297 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 297 A C 2.112 179.678 177.584 -0.030 0.000 1.183 297 A CA 1.165 53.196 52.037 -0.009 0.000 0.622 297 A CB -0.223 18.761 19.000 -0.027 0.000 0.824 297 A HN 0.155 nan 8.150 nan 0.000 0.444 298 V N -1.872 118.020 119.914 -0.036 0.000 2.341 298 V HA -0.118 4.001 4.120 -0.000 0.000 0.240 298 V C 2.279 178.258 176.094 -0.191 0.000 1.035 298 V CA 1.398 63.605 62.300 -0.155 0.000 1.033 298 V CB -1.074 30.589 31.823 -0.266 0.000 0.678 298 V HN 0.609 nan 8.190 nan 0.000 0.464 299 Y N 0.092 120.387 120.300 -0.008 0.000 2.263 299 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 299 Y C 1.445 177.353 175.900 0.014 0.000 1.130 299 Y CA 0.534 58.642 58.100 0.014 0.000 1.179 299 Y CB -0.376 38.104 38.460 0.034 0.000 0.998 299 Y HN 0.319 nan 8.280 nan 0.000 0.532 300 Q N -0.208 119.680 119.800 0.146 0.000 2.453 300 Q HA -0.260 4.080 4.340 -0.000 0.000 0.330 300 Q C 1.175 177.229 176.000 0.089 0.000 1.417 300 Q CA 0.366 56.215 55.803 0.077 0.000 0.902 300 Q CB -1.867 26.883 28.738 0.020 0.000 1.154 300 Q HN 0.795 nan 8.270 nan 0.000 0.395 301 G N -1.314 107.555 108.800 0.114 0.000 2.212 301 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.266 301 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.266 301 G C 0.698 175.696 174.900 0.163 0.000 0.978 301 G CA 0.542 45.707 45.100 0.108 0.000 0.632 301 G HN 1.074 nan 8.290 nan 0.000 0.537 302 A N -0.089 122.863 122.820 0.221 0.000 2.169 302 A HA 0.634 4.954 4.320 -0.000 0.000 0.212 302 A C 1.462 179.217 177.584 0.286 0.000 1.153 302 A CA 1.816 54.063 52.037 0.350 0.000 0.756 302 A CB -0.032 19.188 19.000 0.367 0.000 0.813 302 A HN 1.956 nan 8.150 nan 0.000 0.471 303 G N -1.666 107.243 108.800 0.181 0.000 2.708 303 G HA2 0.570 4.530 3.960 -0.000 0.000 0.289 303 G HA3 0.570 4.530 3.960 -0.000 0.000 0.289 303 G C -0.997 173.838 174.900 -0.109 0.000 1.416 303 G CA 0.128 45.210 45.100 -0.030 0.000 0.829 303 G HN 0.995 nan 8.290 nan 0.000 0.480 304 V N -2.514 117.305 119.914 -0.158 0.000 3.078 304 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 304 V C 0.384 176.396 176.094 -0.135 0.000 1.138 304 V CA -0.783 61.461 62.300 -0.093 0.000 1.007 304 V CB 1.286 33.106 31.823 -0.004 0.000 1.045 304 V HN 1.104 nan 8.190 nan 0.000 0.432 305 S N 1.500 117.154 115.700 -0.077 0.000 2.552 305 S HA 0.562 5.032 4.470 -0.000 0.000 0.289 305 S C 0.182 174.752 174.600 -0.050 0.000 1.304 305 S CA 0.362 58.522 58.200 -0.067 0.000 1.063 305 S CB -0.130 63.065 63.200 -0.008 0.000 0.848 305 S HN 1.962 nan 8.310 nan 0.000 0.499 306 A N 3.700 126.445 122.820 -0.126 0.000 2.355 306 A HA 0.688 5.008 4.320 -0.000 0.000 0.324 306 A C 0.489 178.041 177.584 -0.054 0.000 1.117 306 A CA -0.769 51.154 52.037 -0.190 0.000 0.785 306 A CB 1.097 19.687 19.000 -0.683 0.000 1.254 306 A HN 0.977 nan 8.150 nan 0.000 0.453 307 K N 0.407 120.829 120.400 0.036 0.000 2.491 307 K HA 0.263 4.583 4.320 -0.000 0.000 0.211 307 K C -0.283 176.321 176.600 0.007 0.000 1.210 307 K CA -0.239 56.074 56.287 0.043 0.000 1.003 307 K CB 0.464 33.002 32.500 0.064 0.000 1.009 307 K HN 0.431 nan 8.250 nan 0.000 0.577 308 N N 1.039 119.739 118.700 -0.001 0.000 2.312 308 N HA 0.211 4.951 4.740 -0.000 0.000 0.296 308 N C 0.122 175.627 175.510 -0.008 0.000 1.193 308 N CA -0.631 52.380 53.050 -0.065 0.000 0.773 308 N CB 2.067 40.382 38.487 -0.287 0.000 1.435 308 N HN -0.073 nan 8.380 nan 0.000 0.484 309 L N 0.435 121.611 121.223 -0.078 0.000 2.141 309 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 309 L C 0.211 176.986 176.870 -0.159 0.000 1.094 309 L CA 1.159 55.922 54.840 -0.129 0.000 0.763 309 L CB 0.165 42.063 42.059 -0.268 0.000 0.908 309 L HN 0.439 nan 8.230 nan 0.000 0.437 310 I N 1.598 121.994 120.570 -0.290 0.000 2.365 310 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 310 I C -1.966 174.079 176.117 -0.121 0.000 1.004 310 I CA -2.541 58.471 61.300 -0.480 0.000 1.311 310 I CB 1.156 38.891 38.000 -0.442 0.000 1.401 310 I HN -0.061 nan 8.210 nan 0.000 0.491 311 P HA 0.264 nan 4.420 nan 0.000 0.277 311 P C -2.398 174.694 177.300 -0.346 0.000 1.240 311 P CA -1.647 61.021 63.100 -0.720 0.000 0.798 311 P CB 0.328 31.611 31.700 -0.694 0.000 0.979 312 P HA -0.162 nan 4.420 nan 0.000 0.218 312 P C 1.364 178.443 177.300 -0.370 0.000 1.146 312 P CA 2.038 64.639 63.100 -0.832 0.000 0.820 312 P CB -0.634 30.624 31.700 -0.737 0.000 0.778 313 T N -5.825 108.568 114.554 -0.269 0.000 3.160 313 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 313 T C 0.833 175.485 174.700 -0.081 0.000 1.147 313 T CA 0.329 62.343 62.100 -0.144 0.000 1.064 313 T CB -0.516 68.278 68.868 -0.124 0.000 0.949 313 T HN -0.061 nan 8.240 nan 0.000 0.526 314 M N 2.149 121.683 119.600 -0.110 0.000 2.478 314 M HA 0.307 4.787 4.480 -0.000 0.000 0.327 314 M C 0.072 176.388 176.300 0.027 0.000 1.187 314 M CA -0.859 54.377 55.300 -0.106 0.000 1.022 314 M CB 1.486 33.909 32.600 -0.294 0.000 1.629 314 M HN 0.552 nan 8.290 nan 0.000 0.461 315 W N 1.914 123.247 121.300 0.055 0.000 3.066 315 W HA 0.489 5.149 4.660 -0.000 0.000 0.442 315 W C -0.054 176.543 176.519 0.130 0.000 0.820 315 W CA -0.192 57.221 57.345 0.113 0.000 2.047 315 W CB -0.758 28.813 29.460 0.185 0.000 0.980 315 W HN 0.767 nan 8.180 nan 0.000 0.825 316 G N -0.092 108.788 108.800 0.134 0.000 3.531 316 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 316 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 316 G C -0.556 174.440 174.900 0.160 0.000 1.146 316 G CA -0.543 44.639 45.100 0.136 0.000 0.916 316 G HN 0.176 nan 8.290 nan 0.000 0.637 317 Y N 2.783 123.096 120.300 0.022 0.000 2.887 317 Y HA 0.045 4.595 4.550 -0.000 0.000 0.350 317 Y C 0.379 176.306 175.900 0.045 0.000 1.294 317 Y CA 0.052 58.163 58.100 0.019 0.000 1.622 317 Y CB 0.403 38.852 38.460 -0.017 0.000 1.201 317 Y HN 0.155 nan 8.280 nan 0.000 0.546 318 N N 5.063 123.673 118.700 -0.151 0.000 2.500 318 N HA 0.019 4.759 4.740 -0.000 0.000 0.236 318 N C -0.012 175.434 175.510 -0.106 0.000 1.022 318 N CA -0.165 52.844 53.050 -0.068 0.000 0.935 318 N CB 0.700 39.131 38.487 -0.093 0.000 1.147 318 N HN 0.787 nan 8.380 nan 0.000 0.512 319 D N 1.782 122.254 120.400 0.121 0.000 2.363 319 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 319 D C 0.498 176.830 176.300 0.054 0.000 0.994 319 D CA 0.624 54.733 54.000 0.181 0.000 0.890 319 D CB 0.465 41.419 40.800 0.257 0.000 0.906 319 D HN 0.459 nan 8.370 nan 0.000 0.530 320 D N -0.374 120.028 120.400 0.004 0.000 2.224 320 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 320 D C 0.398 176.649 176.300 -0.081 0.000 0.965 320 D CA 0.248 54.232 54.000 -0.026 0.000 0.852 320 D CB 0.105 40.890 40.800 -0.026 0.000 0.947 320 D HN 0.084 nan 8.370 nan 0.000 0.494 321 V N 2.628 122.468 119.914 -0.124 0.000 2.557 321 V HA -0.088 4.032 4.120 -0.000 0.000 0.301 321 V C 0.516 176.479 176.094 -0.217 0.000 1.026 321 V CA 0.376 62.541 62.300 -0.225 0.000 1.137 321 V CB 0.794 32.477 31.823 -0.233 0.000 0.917 321 V HN 0.056 nan 8.190 nan 0.000 0.484 322 Q N 2.995 122.606 119.800 -0.315 0.000 2.314 322 Q HA 0.329 4.669 4.340 -0.000 0.000 0.259 322 Q C -0.290 175.576 176.000 -0.223 0.000 0.951 322 Q CA -0.654 55.025 55.803 -0.206 0.000 0.909 322 Q CB 1.534 30.183 28.738 -0.148 0.000 1.236 322 Q HN 0.752 nan 8.270 nan 0.000 0.444 323 D N 0.921 121.291 120.400 -0.050 0.000 2.378 323 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 323 D C -0.599 175.738 176.300 0.061 0.000 1.180 323 D CA 0.269 54.309 54.000 0.068 0.000 0.895 323 D CB 0.495 41.349 40.800 0.090 0.000 1.192 323 D HN 0.239 nan 8.370 nan 0.000 0.438 324 Y N -0.020 120.330 120.300 0.084 0.000 2.326 324 Y HA 0.188 4.738 4.550 -0.000 0.000 0.333 324 Y C 1.285 177.220 175.900 0.058 0.000 1.240 324 Y CA -0.147 57.919 58.100 -0.056 0.000 1.365 324 Y CB 0.740 38.949 38.460 -0.418 0.000 1.289 324 Y HN 0.198 nan 8.280 nan 0.000 0.548 325 T N -0.991 113.780 114.554 0.361 0.000 2.944 325 T HA 0.240 4.589 4.350 -0.000 0.000 0.284 325 T C -1.053 173.913 174.700 0.443 0.000 1.010 325 T CA -0.819 61.489 62.100 0.345 0.000 1.025 325 T CB 0.838 69.881 68.868 0.291 0.000 1.079 325 T HN 0.444 nan 8.240 nan 0.000 0.516 326 Y N 1.903 122.334 120.300 0.218 0.000 2.584 326 Y HA 0.405 4.955 4.550 -0.000 0.000 0.351 326 Y C -0.397 175.620 175.900 0.196 0.000 1.030 326 Y CA -1.081 57.137 58.100 0.197 0.000 1.332 326 Y CB -0.064 38.471 38.460 0.126 0.000 1.148 326 Y HN 0.759 nan 8.280 nan 0.000 0.528 327 D N 8.756 129.136 120.400 -0.032 0.000 2.517 327 D HA 0.281 4.921 4.640 -0.000 0.000 0.263 327 D C -2.279 173.895 176.300 -0.210 0.000 1.233 327 D CA -2.072 51.811 54.000 -0.194 0.000 0.849 327 D CB 1.396 42.136 40.800 -0.100 0.000 1.261 327 D HN 0.265 nan 8.370 nan 0.000 0.516 328 P HA -0.193 nan 4.420 nan 0.000 0.217 328 P C 1.251 178.490 177.300 -0.101 0.000 1.158 328 P CA 1.185 64.193 63.100 -0.153 0.000 0.887 328 P CB 0.474 32.067 31.700 -0.178 0.000 0.792 329 E N -0.192 119.929 120.200 -0.131 0.000 2.058 329 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 329 E C 1.955 178.484 176.600 -0.118 0.000 0.997 329 E CA 1.409 57.747 56.400 -0.102 0.000 0.801 329 E CB -0.756 28.885 29.700 -0.098 0.000 0.746 329 E HN 0.330 nan 8.360 nan 0.000 0.450 330 K N 0.643 120.931 120.400 -0.187 0.000 2.147 330 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 330 K C 2.049 178.537 176.600 -0.187 0.000 1.049 330 K CA 1.161 57.290 56.287 -0.263 0.000 0.936 330 K CB -0.087 32.083 32.500 -0.551 0.000 0.722 330 K HN 0.096 nan 8.250 nan 0.000 0.446 331 A N 1.719 124.476 122.820 -0.105 0.000 1.858 331 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 331 A C 1.846 179.423 177.584 -0.012 0.000 1.190 331 A CA 1.715 53.757 52.037 0.008 0.000 0.617 331 A CB -0.417 18.631 19.000 0.079 0.000 0.827 331 A HN 0.257 nan 8.150 nan 0.000 0.443 332 K N -0.129 120.256 120.400 -0.026 0.000 2.063 332 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 332 K C 2.324 178.909 176.600 -0.025 0.000 1.048 332 K CA 1.272 57.546 56.287 -0.022 0.000 0.928 332 K CB -0.564 31.921 32.500 -0.025 0.000 0.713 332 K HN 0.455 nan 8.250 nan 0.000 0.442 333 A N 2.028 124.822 122.820 -0.043 0.000 1.865 333 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 333 A C 2.324 179.892 177.584 -0.028 0.000 1.191 333 A CA 1.341 53.354 52.037 -0.040 0.000 0.623 333 A CB -0.786 18.177 19.000 -0.061 0.000 0.826 333 A HN 0.168 nan 8.150 nan 0.000 0.444 334 L N -0.694 120.512 121.223 -0.028 0.000 2.046 334 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 334 L C 2.583 179.450 176.870 -0.004 0.000 1.077 334 L CA 1.041 55.876 54.840 -0.009 0.000 0.747 334 L CB -0.561 41.504 42.059 0.010 0.000 0.896 334 L HN 0.380 nan 8.230 nan 0.000 0.432 335 L N -0.152 121.073 121.223 0.003 0.000 2.083 335 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 335 L C 2.719 179.597 176.870 0.014 0.000 1.083 335 L CA 1.310 56.164 54.840 0.022 0.000 0.752 335 L CB -0.437 41.642 42.059 0.034 0.000 0.899 335 L HN 0.287 nan 8.230 nan 0.000 0.433 336 K N 0.565 120.966 120.400 0.002 0.000 2.001 336 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 336 K C 1.910 178.507 176.600 -0.005 0.000 1.048 336 K CA 1.546 57.832 56.287 -0.001 0.000 0.932 336 K CB -0.036 32.460 32.500 -0.007 0.000 0.715 336 K HN 0.264 nan 8.250 nan 0.000 0.437 337 E N -0.053 120.142 120.200 -0.009 0.000 2.114 337 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 337 E C 1.763 178.355 176.600 -0.014 0.000 1.008 337 E CA 1.315 57.709 56.400 -0.010 0.000 0.810 337 E CB -0.176 29.519 29.700 -0.009 0.000 0.739 337 E HN 0.467 nan 8.360 nan 0.000 0.456 338 A N 0.067 122.876 122.820 -0.018 0.000 2.209 338 A HA 0.176 4.495 4.320 -0.000 0.000 0.212 338 A C 1.695 179.260 177.584 -0.031 0.000 1.158 338 A CA 0.930 52.948 52.037 -0.032 0.000 0.742 338 A CB -0.287 18.684 19.000 -0.050 0.000 0.790 338 A HN 0.365 nan 8.150 nan 0.000 0.472 339 G N -1.522 107.269 108.800 -0.016 0.000 2.132 339 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.228 339 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.228 339 G C 0.142 175.042 174.900 -0.000 0.000 1.000 339 G CA 0.263 45.356 45.100 -0.011 0.000 0.693 339 G HN 0.602 nan 8.290 nan 0.000 0.515 340 L N -0.089 121.145 121.223 0.019 0.000 3.096 340 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 340 L C 1.529 178.440 176.870 0.069 0.000 1.311 340 L CA -0.516 54.364 54.840 0.066 0.000 0.943 340 L CB 0.565 42.698 42.059 0.123 0.000 1.348 340 L HN 0.079 nan 8.230 nan 0.000 0.562 341 E N 0.248 120.468 120.200 0.034 0.000 2.085 341 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 341 E C 1.576 178.187 176.600 0.018 0.000 0.994 341 E CA 1.205 57.617 56.400 0.020 0.000 0.801 341 E CB 0.064 29.769 29.700 0.009 0.000 0.743 341 E HN 0.124 nan 8.360 nan 0.000 0.453 342 K N -0.277 120.138 120.400 0.026 0.000 2.504 342 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 342 K C 0.570 177.180 176.600 0.016 0.000 1.036 342 K CA 0.725 57.023 56.287 0.020 0.000 0.984 342 K CB -0.092 32.422 32.500 0.024 0.000 0.788 342 K HN 0.284 nan 8.250 nan 0.000 0.488 343 G N -0.412 108.411 108.800 0.039 0.000 2.698 343 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.225 343 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.225 343 G C -0.356 174.610 174.900 0.110 0.000 1.345 343 G CA -0.357 44.730 45.100 -0.022 0.000 0.871 343 G HN 0.307 nan 8.290 nan 0.000 0.540 344 F N -3.303 116.618 119.950 -0.049 0.000 3.052 344 F HA 0.845 5.372 4.527 -0.000 0.000 0.323 344 F C -0.242 175.539 175.800 -0.033 0.000 1.178 344 F CA -0.609 57.365 58.000 -0.044 0.000 0.892 344 F CB 0.704 39.666 39.000 -0.064 0.000 1.416 344 F HN 0.994 nan 8.300 nan 0.000 0.488 345 S N 1.070 116.915 115.700 0.241 0.000 2.542 345 S HA 0.918 5.388 4.470 -0.000 0.000 0.293 345 S C -0.877 173.869 174.600 0.242 0.000 1.089 345 S CA -0.604 57.675 58.200 0.131 0.000 0.961 345 S CB 1.865 65.126 63.200 0.103 0.000 1.062 345 S HN 0.877 nan 8.310 nan 0.000 0.483 346 I N -1.118 119.563 120.570 0.184 0.000 3.004 346 I HA 0.629 4.799 4.170 -0.000 0.000 0.305 346 I C -1.791 174.476 176.117 0.250 0.000 1.312 346 I CA -1.242 60.191 61.300 0.223 0.000 0.992 346 I CB 2.202 40.343 38.000 0.235 0.000 1.282 346 I HN 0.526 nan 8.210 nan 0.000 0.449 347 D N 3.240 123.814 120.400 0.290 0.000 2.277 347 D HA 0.599 5.239 4.640 -0.000 0.000 0.250 347 D C -0.860 175.712 176.300 0.453 0.000 1.032 347 D CA -0.514 53.703 54.000 0.361 0.000 0.947 347 D CB 2.442 43.505 40.800 0.438 0.000 1.159 347 D HN 0.735 nan 8.370 nan 0.000 0.460 348 L N 1.204 122.703 121.223 0.460 0.000 2.415 348 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 348 L C -1.546 175.620 176.870 0.493 0.000 0.984 348 L CA -0.887 54.219 54.840 0.445 0.000 0.853 348 L CB 0.663 42.908 42.059 0.310 0.000 1.215 348 L HN 0.395 nan 8.230 nan 0.000 0.419 349 W N 4.022 125.424 121.300 0.170 0.000 2.315 349 W HA 0.645 5.305 4.660 -0.000 0.000 0.316 349 W C 0.144 176.849 176.519 0.310 0.000 1.211 349 W CA -0.538 56.934 57.345 0.211 0.000 1.201 349 W CB 1.492 30.991 29.460 0.065 0.000 1.184 349 W HN 0.513 nan 8.180 nan 0.000 0.544 350 A N 6.149 129.289 122.820 0.533 0.000 2.398 350 A HA 0.752 5.071 4.320 -0.000 0.000 0.301 350 A C -0.392 177.254 177.584 0.103 0.000 1.041 350 A CA -0.998 51.216 52.037 0.295 0.000 0.711 350 A CB 1.194 20.260 19.000 0.109 0.000 1.240 350 A HN 0.600 nan 8.150 nan 0.000 0.420 351 M N 2.932 122.361 119.600 -0.286 0.000 2.241 351 M HA 0.404 4.884 4.480 -0.000 0.000 0.335 351 M C -2.234 173.869 176.300 -0.329 0.000 1.122 351 M CA -1.888 53.036 55.300 -0.628 0.000 1.164 351 M CB 0.262 32.403 32.600 -0.765 0.000 1.459 351 M HN 0.352 nan 8.290 nan 0.000 0.461 352 P HA 0.109 nan 4.420 nan 0.000 0.257 352 P C -0.072 177.075 177.300 -0.255 0.000 1.281 352 P CA 0.243 63.230 63.100 -0.189 0.000 0.826 352 P CB -0.087 31.558 31.700 -0.093 0.000 1.237 353 V N -3.288 116.370 119.914 -0.427 0.000 2.919 353 V HA 0.548 4.668 4.120 -0.000 0.000 0.316 353 V C -0.265 175.515 176.094 -0.523 0.000 1.077 353 V CA -1.283 60.723 62.300 -0.491 0.000 0.977 353 V CB 1.342 32.718 31.823 -0.744 0.000 1.039 353 V HN -0.252 nan 8.190 nan 0.000 0.441 354 Q N 2.153 121.705 119.800 -0.414 0.000 2.299 354 Q HA 0.592 4.932 4.340 -0.000 0.000 0.246 354 Q C -0.422 175.185 176.000 -0.655 0.000 0.935 354 Q CA -0.082 55.472 55.803 -0.413 0.000 0.887 354 Q CB 0.869 29.473 28.738 -0.224 0.000 1.223 354 Q HN 0.616 nan 8.270 nan 0.000 0.439 355 R N 2.236 122.263 120.500 -0.788 0.000 2.807 355 R HA 0.322 4.662 4.340 -0.000 0.000 0.276 355 R C -1.975 173.676 176.300 -1.082 0.000 0.979 355 R CA -2.145 53.273 56.100 -1.135 0.000 0.928 355 R CB 0.908 30.404 30.300 -1.339 0.000 1.191 355 R HN 0.450 nan 8.270 nan 0.000 0.471 356 P HA -0.173 nan 4.420 nan 0.000 0.217 356 P C 0.735 177.950 177.300 -0.141 0.000 1.148 356 P CA 1.772 64.625 63.100 -0.412 0.000 0.828 356 P CB 0.033 31.680 31.700 -0.087 0.000 0.783 357 Y N -2.993 117.292 120.300 -0.024 0.000 2.462 357 Y HA 0.462 5.012 4.550 -0.000 0.000 0.261 357 Y C 0.549 176.542 175.900 0.155 0.000 1.146 357 Y CA -0.841 57.325 58.100 0.110 0.000 1.283 357 Y CB -0.560 37.966 38.460 0.110 0.000 1.090 357 Y HN -0.174 nan 8.280 nan 0.000 0.526 358 N N 1.007 119.569 118.700 -0.231 0.000 2.621 358 N HA 0.254 4.994 4.740 -0.000 0.000 0.271 358 N C -2.700 172.601 175.510 -0.349 0.000 1.181 358 N CA -1.973 50.962 53.050 -0.192 0.000 0.805 358 N CB 1.790 40.221 38.487 -0.092 0.000 1.351 358 N HN -0.147 nan 8.380 nan 0.000 0.539 359 P HA -0.049 nan 4.420 nan 0.000 0.218 359 P C -0.296 176.840 177.300 -0.274 0.000 1.148 359 P CA 1.219 64.142 63.100 -0.294 0.000 0.822 359 P CB 0.291 31.806 31.700 -0.309 0.000 0.784 360 N N -2.213 116.310 118.700 -0.295 0.000 2.839 360 N HA 0.220 4.960 4.740 -0.000 0.000 0.230 360 N C 0.392 175.781 175.510 -0.202 0.000 1.388 360 N CA -0.055 52.858 53.050 -0.228 0.000 0.747 360 N CB -0.058 38.313 38.487 -0.193 0.000 1.411 360 N HN -0.216 nan 8.380 nan 0.000 0.556 361 A N 1.867 124.573 122.820 -0.191 0.000 1.978 361 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 361 A C 1.990 179.516 177.584 -0.098 0.000 1.170 361 A CA 1.245 53.205 52.037 -0.128 0.000 0.636 361 A CB -0.055 18.878 19.000 -0.112 0.000 0.810 361 A HN 0.531 nan 8.150 nan 0.000 0.448 362 R N -0.506 119.928 120.500 -0.112 0.000 2.080 362 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 362 R C 2.335 178.586 176.300 -0.082 0.000 1.137 362 R CA 1.966 58.014 56.100 -0.087 0.000 0.943 362 R CB -0.646 29.597 30.300 -0.095 0.000 0.846 362 R HN 0.617 nan 8.270 nan 0.000 0.431 363 R N 0.016 120.458 120.500 -0.098 0.000 2.092 363 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 363 R C 2.218 178.462 176.300 -0.093 0.000 1.119 363 R CA 1.438 57.483 56.100 -0.091 0.000 0.970 363 R CB -0.202 30.039 30.300 -0.098 0.000 0.864 363 R HN 0.224 nan 8.270 nan 0.000 0.440 364 M N -0.157 119.380 119.600 -0.106 0.000 2.149 364 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 364 M C 2.008 178.247 176.300 -0.102 0.000 1.064 364 M CA 1.972 57.212 55.300 -0.100 0.000 1.102 364 M CB -0.091 32.453 32.600 -0.094 0.000 1.369 364 M HN 0.328 nan 8.290 nan 0.000 0.408 365 A N 0.650 123.422 122.820 -0.081 0.000 1.902 365 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 365 A C 1.805 179.335 177.584 -0.089 0.000 1.181 365 A CA 1.956 53.948 52.037 -0.074 0.000 0.623 365 A CB -0.824 18.163 19.000 -0.022 0.000 0.818 365 A HN 0.709 nan 8.150 nan 0.000 0.443 366 E N -0.282 119.875 120.200 -0.072 0.000 2.110 366 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 366 E C 2.077 178.630 176.600 -0.079 0.000 0.988 366 E CA 1.465 57.828 56.400 -0.061 0.000 0.804 366 E CB -0.410 29.259 29.700 -0.052 0.000 0.745 366 E HN 0.696 nan 8.360 nan 0.000 0.458 367 M N 0.502 120.042 119.600 -0.099 0.000 2.132 367 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 367 M C 2.450 178.649 176.300 -0.167 0.000 1.065 367 M CA 1.316 56.550 55.300 -0.111 0.000 1.122 367 M CB -0.329 32.207 32.600 -0.105 0.000 1.365 367 M HN 0.082 nan 8.290 nan 0.000 0.411 368 I N 0.006 120.426 120.570 -0.250 0.000 2.315 368 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 368 I C 2.725 178.560 176.117 -0.471 0.000 1.117 368 I CA 1.301 62.312 61.300 -0.481 0.000 1.404 368 I CB -0.546 37.064 38.000 -0.649 0.000 1.071 368 I HN 0.456 nan 8.210 nan 0.000 0.419 369 Q N 1.345 121.006 119.800 -0.233 0.000 2.030 369 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 369 Q C 2.375 178.386 176.000 0.019 0.000 0.986 369 Q CA 2.265 58.044 55.803 -0.040 0.000 0.843 369 Q CB -0.125 28.613 28.738 0.001 0.000 0.904 369 Q HN 0.530 nan 8.270 nan 0.000 0.420 370 A N 0.975 123.783 122.820 -0.019 0.000 1.908 370 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 370 A C 1.688 179.298 177.584 0.044 0.000 1.181 370 A CA 1.958 54.002 52.037 0.012 0.000 0.627 370 A CB -0.725 18.269 19.000 -0.010 0.000 0.818 370 A HN 0.494 nan 8.150 nan 0.000 0.445 371 D N -1.256 119.147 120.400 0.006 0.000 2.097 371 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 371 D C 1.685 178.121 176.300 0.227 0.000 0.989 371 D CA 1.005 55.053 54.000 0.080 0.000 0.827 371 D CB -0.346 40.453 40.800 -0.002 0.000 0.966 371 D HN 0.650 nan 8.370 nan 0.000 0.456 372 W N 1.464 122.789 121.300 0.042 0.000 2.374 372 W HA 0.064 4.724 4.660 -0.000 0.000 0.288 372 W C 2.457 178.960 176.519 -0.026 0.000 1.218 372 W CA 0.669 58.019 57.345 0.009 0.000 1.245 372 W CB -1.138 28.321 29.460 -0.002 0.000 1.126 372 W HN -0.034 nan 8.180 nan 0.000 0.545 373 A N 0.311 123.259 122.820 0.213 0.000 1.978 373 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 373 A C 2.003 179.632 177.584 0.075 0.000 1.170 373 A CA 1.669 53.767 52.037 0.103 0.000 0.636 373 A CB -0.650 18.397 19.000 0.078 0.000 0.810 373 A HN 0.282 nan 8.150 nan 0.000 0.448 374 K N -0.338 120.124 120.400 0.103 0.000 2.362 374 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 374 K C 1.121 177.759 176.600 0.063 0.000 1.046 374 K CA 1.369 57.707 56.287 0.084 0.000 0.952 374 K CB -0.129 32.437 32.500 0.110 0.000 0.753 374 K HN 0.567 nan 8.250 nan 0.000 0.466 375 V N -3.831 116.121 119.914 0.062 0.000 3.214 375 V HA 0.423 4.542 4.120 -0.000 0.000 0.330 375 V C 0.652 176.720 176.094 -0.044 0.000 1.403 375 V CA 0.081 62.390 62.300 0.015 0.000 1.143 375 V CB 0.042 31.881 31.823 0.026 0.000 1.098 375 V HN 0.288 nan 8.190 nan 0.000 0.463 376 G N 0.232 109.006 108.800 -0.044 0.000 2.137 376 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.237 376 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.237 376 G C -0.058 174.720 174.900 -0.203 0.000 1.002 376 G CA 0.092 45.139 45.100 -0.088 0.000 0.702 376 G HN 0.918 nan 8.290 nan 0.000 0.515 377 V N 1.126 120.894 119.914 -0.245 0.000 2.347 377 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 377 V C 0.468 176.456 176.094 -0.176 0.000 1.021 377 V CA -0.453 61.568 62.300 -0.465 0.000 0.847 377 V CB 1.542 32.923 31.823 -0.736 0.000 0.990 377 V HN 0.422 nan 8.190 nan 0.000 0.444 378 Q N 3.534 123.246 119.800 -0.147 0.000 2.314 378 Q HA 0.650 4.990 4.340 -0.000 0.000 0.257 378 Q C -0.031 176.002 176.000 0.055 0.000 0.975 378 Q CA -0.188 55.609 55.803 -0.010 0.000 0.933 378 Q CB 1.689 30.425 28.738 -0.003 0.000 1.195 378 Q HN 0.867 nan 8.270 nan 0.000 0.426 379 A N 3.379 126.285 122.820 0.143 0.000 2.317 379 A HA 0.443 4.762 4.320 -0.000 0.000 0.327 379 A C -0.714 176.966 177.584 0.160 0.000 1.178 379 A CA -0.659 51.509 52.037 0.219 0.000 0.817 379 A CB 0.872 20.110 19.000 0.397 0.000 1.189 379 A HN 0.644 nan 8.150 nan 0.000 0.489 380 K N 3.776 124.276 120.400 0.166 0.000 2.293 380 K HA 0.519 4.839 4.320 -0.000 0.000 0.267 380 K C -1.115 175.563 176.600 0.130 0.000 1.010 380 K CA -0.369 55.989 56.287 0.118 0.000 0.875 380 K CB 0.443 33.005 32.500 0.103 0.000 1.106 380 K HN 0.691 nan 8.250 nan 0.000 0.450 381 I N 4.757 125.376 120.570 0.081 0.000 2.416 381 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 381 I C -0.438 175.672 176.117 -0.012 0.000 1.051 381 I CA -0.719 60.622 61.300 0.068 0.000 1.375 381 I CB 1.297 39.318 38.000 0.035 0.000 1.407 381 I HN 0.269 nan 8.210 nan 0.000 0.516 382 V N 4.834 124.714 119.914 -0.057 0.000 2.588 382 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 382 V C -0.034 175.858 176.094 -0.337 0.000 1.042 382 V CA -0.489 61.630 62.300 -0.302 0.000 0.877 382 V CB 2.066 33.559 31.823 -0.550 0.000 0.996 382 V HN 0.858 nan 8.190 nan 0.000 0.425 383 T N 1.750 116.103 114.554 -0.334 0.000 2.921 383 T HA 0.757 5.107 4.350 -0.000 0.000 0.297 383 T C -1.287 173.279 174.700 -0.224 0.000 1.013 383 T CA -0.484 61.532 62.100 -0.140 0.000 0.990 383 T CB 1.375 70.219 68.868 -0.041 0.000 1.023 383 T HN 0.328 nan 8.240 nan 0.000 0.447 384 Y N 0.832 121.144 120.300 0.020 0.000 2.621 384 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 384 Y C 0.883 176.852 175.900 0.114 0.000 1.074 384 Y CA -1.173 56.942 58.100 0.024 0.000 1.149 384 Y CB 1.257 39.720 38.460 0.004 0.000 1.302 384 Y HN 0.696 nan 8.280 nan 0.000 0.501 385 E N 1.048 121.418 120.200 0.284 0.000 2.437 385 E HA -0.203 4.147 4.350 -0.000 0.000 0.263 385 E C 0.586 177.369 176.600 0.305 0.000 1.030 385 E CA 0.181 56.710 56.400 0.216 0.000 0.934 385 E CB 0.517 30.312 29.700 0.158 0.000 0.943 385 E HN 0.775 nan 8.360 nan 0.000 0.444 386 W N 3.515 124.827 121.300 0.021 0.000 2.277 386 W HA -0.315 4.345 4.660 -0.000 0.000 0.327 386 W C 1.717 178.287 176.519 0.084 0.000 1.284 386 W CA 1.650 58.993 57.345 -0.002 0.000 1.277 386 W CB -0.224 29.206 29.460 -0.050 0.000 1.141 386 W HN 0.757 nan 8.180 nan 0.000 0.482 387 G N -0.152 108.641 108.800 -0.011 0.000 2.433 387 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.216 387 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.216 387 G C 1.157 176.001 174.900 -0.093 0.000 1.186 387 G CA 1.401 46.385 45.100 -0.193 0.000 0.779 387 G HN 0.412 nan 8.290 nan 0.000 0.543 388 E N -0.552 119.651 120.200 0.006 0.000 2.077 388 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 388 E C 2.014 178.599 176.600 -0.025 0.000 0.989 388 E CA 1.036 57.415 56.400 -0.035 0.000 0.800 388 E CB -0.462 29.223 29.700 -0.025 0.000 0.746 388 E HN 0.522 nan 8.360 nan 0.000 0.452 389 Y N 0.674 120.973 120.300 -0.002 0.000 2.081 389 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 389 Y C 1.814 177.742 175.900 0.047 0.000 1.163 389 Y CA 2.161 60.345 58.100 0.140 0.000 1.135 389 Y CB -0.233 38.399 38.460 0.287 0.000 0.970 389 Y HN 0.068 nan 8.280 nan 0.000 0.498 390 L N 0.174 121.446 121.223 0.081 0.000 2.027 390 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 390 L C 2.614 179.383 176.870 -0.168 0.000 1.074 390 L CA 1.868 56.646 54.840 -0.102 0.000 0.745 390 L CB -0.699 41.217 42.059 -0.238 0.000 0.898 390 L HN 0.182 nan 8.230 nan 0.000 0.433 391 K N 0.680 121.011 120.400 -0.116 0.000 2.001 391 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 391 K C 2.292 178.803 176.600 -0.149 0.000 1.050 391 K CA 1.763 57.987 56.287 -0.105 0.000 0.934 391 K CB -0.068 32.387 32.500 -0.075 0.000 0.718 391 K HN 0.195 nan 8.250 nan 0.000 0.443 392 R N -0.069 120.346 120.500 -0.142 0.000 2.092 392 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 392 R C 2.481 178.652 176.300 -0.214 0.000 1.119 392 R CA 1.041 57.074 56.100 -0.111 0.000 0.970 392 R CB -0.397 29.899 30.300 -0.007 0.000 0.864 392 R HN 0.310 nan 8.270 nan 0.000 0.440 393 A N 2.007 124.599 122.820 -0.379 0.000 1.908 393 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 393 A C 2.123 179.266 177.584 -0.735 0.000 1.181 393 A CA 1.712 53.319 52.037 -0.717 0.000 0.627 393 A CB -0.451 17.910 19.000 -1.066 0.000 0.818 393 A HN 0.276 nan 8.150 nan 0.000 0.445 394 K N -0.525 119.449 120.400 -0.710 0.000 2.063 394 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 394 K C 0.827 177.329 176.600 -0.163 0.000 1.048 394 K CA 1.746 57.822 56.287 -0.351 0.000 0.928 394 K CB -0.271 32.154 32.500 -0.125 0.000 0.713 394 K HN 0.344 nan 8.250 nan 0.000 0.442 395 D N -0.288 120.014 120.400 -0.163 0.000 2.378 395 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 395 D C 0.801 177.023 176.300 -0.131 0.000 1.012 395 D CA 1.179 55.113 54.000 -0.111 0.000 0.905 395 D CB 0.167 40.912 40.800 -0.091 0.000 0.895 395 D HN 0.586 nan 8.370 nan 0.000 0.532 396 G N 1.428 110.118 108.800 -0.183 0.000 2.160 396 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 396 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 396 G C 0.797 175.468 174.900 -0.382 0.000 1.022 396 G CA 0.264 45.184 45.100 -0.299 0.000 0.741 396 G HN 0.371 nan 8.290 nan 0.000 0.508 397 E N -0.152 119.878 120.200 -0.282 0.000 2.274 397 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 397 E C 1.408 177.858 176.600 -0.251 0.000 0.996 397 E CA 0.791 57.097 56.400 -0.157 0.000 0.840 397 E CB -0.044 29.706 29.700 0.084 0.000 0.772 397 E HN 0.936 nan 8.360 nan 0.000 0.491 398 H N -0.842 117.830 119.070 -0.663 0.000 2.509 398 H HA 0.240 4.796 4.556 -0.000 0.000 0.359 398 H C 0.598 175.707 175.328 -0.366 0.000 1.253 398 H CA -0.295 55.234 56.048 -0.864 0.000 1.373 398 H CB 1.047 29.812 29.762 -1.660 0.000 1.555 398 H HN -0.124 nan 8.280 nan 0.000 0.586 399 Q N -0.317 119.399 119.800 -0.140 0.000 2.431 399 Q HA 0.194 4.534 4.340 -0.000 0.000 0.244 399 Q C -0.261 175.854 176.000 0.191 0.000 0.880 399 Q CA 0.449 56.247 55.803 -0.008 0.000 0.954 399 Q CB 1.203 29.992 28.738 0.086 0.000 1.105 399 Q HN 0.617 nan 8.270 nan 0.000 0.558 400 T N 0.834 115.526 114.554 0.229 0.000 3.032 400 T HA 0.479 4.829 4.350 -0.000 0.000 0.312 400 T C -1.486 173.271 174.700 0.096 0.000 1.078 400 T CA -0.558 61.703 62.100 0.268 0.000 1.028 400 T CB 1.885 71.004 68.868 0.418 0.000 1.091 400 T HN 0.034 nan 8.240 nan 0.000 0.457 401 V N 1.252 121.155 119.914 -0.019 0.000 2.841 401 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 401 V C -0.407 175.743 176.094 0.093 0.000 1.090 401 V CA -1.212 61.061 62.300 -0.046 0.000 0.930 401 V CB 2.101 33.655 31.823 -0.449 0.000 1.014 401 V HN 0.740 nan 8.190 nan 0.000 0.425 402 M N 4.636 124.385 119.600 0.249 0.000 2.162 402 M HA 0.573 5.053 4.480 -0.000 0.000 0.356 402 M C -0.475 175.943 176.300 0.196 0.000 1.303 402 M CA 0.447 55.860 55.300 0.188 0.000 1.116 402 M CB 0.854 33.584 32.600 0.217 0.000 1.632 402 M HN 0.943 nan 8.290 nan 0.000 0.469 403 M N 0.953 120.519 119.600 -0.057 0.000 2.843 403 M HA 0.806 5.286 4.480 -0.000 0.000 0.273 403 M C -0.702 175.165 176.300 -0.721 0.000 1.286 403 M CA -0.490 54.691 55.300 -0.199 0.000 0.807 403 M CB 3.111 35.537 32.600 -0.290 0.000 1.684 403 M HN 0.749 nan 8.290 nan 0.000 0.458 404 G N -0.110 108.102 108.800 -0.979 0.000 2.488 404 G HA2 0.496 4.456 3.960 -0.000 0.000 0.301 404 G HA3 0.496 4.456 3.960 -0.000 0.000 0.301 404 G C -2.862 171.573 174.900 -0.774 0.000 1.339 404 G CA -0.547 43.548 45.100 -1.674 0.000 0.803 404 G HN 0.774 nan 8.290 nan 0.000 0.482 405 W N -0.243 120.638 121.300 -0.699 0.000 3.146 405 W HA 0.580 5.239 4.660 -0.000 0.000 0.319 405 W C -1.438 175.107 176.519 0.044 0.000 1.258 405 W CA -0.555 56.673 57.345 -0.194 0.000 1.189 405 W CB 2.212 31.557 29.460 -0.191 0.000 1.412 405 W HN 0.680 nan 8.180 nan 0.000 0.567 406 T N 1.964 116.351 114.554 -0.279 0.000 2.937 406 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 406 T C 0.212 174.672 174.700 -0.400 0.000 0.991 406 T CA -0.444 61.594 62.100 -0.104 0.000 0.990 406 T CB 1.491 70.329 68.868 -0.049 0.000 0.991 406 T HN 0.608 nan 8.240 nan 0.000 0.440 407 G N 1.240 110.030 108.800 -0.017 0.000 2.464 407 G HA2 0.087 4.047 3.960 -0.000 0.000 0.231 407 G HA3 0.087 4.047 3.960 -0.000 0.000 0.231 407 G C 0.227 175.056 174.900 -0.119 0.000 1.267 407 G CA -0.134 44.965 45.100 -0.002 0.000 0.863 407 G HN 0.767 nan 8.290 nan 0.000 0.559 408 D N 0.312 120.681 120.400 -0.052 0.000 2.423 408 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 408 D C 1.282 177.571 176.300 -0.019 0.000 1.060 408 D CA 0.526 54.506 54.000 -0.033 0.000 0.872 408 D CB 0.495 41.331 40.800 0.060 0.000 1.012 408 D HN 0.568 nan 8.370 nan 0.000 0.503 409 N N -1.120 117.592 118.700 0.021 0.000 2.142 409 N HA 0.093 4.833 4.740 -0.000 0.000 0.233 409 N C 1.149 176.672 175.510 0.021 0.000 1.335 409 N CA 0.388 53.447 53.050 0.015 0.000 0.837 409 N CB 0.302 38.974 38.487 0.308 0.000 1.238 409 N HN 0.002 nan 8.380 nan 0.000 0.501 410 G N 0.435 109.258 108.800 0.039 0.000 2.168 410 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 410 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 410 G C -0.702 174.323 174.900 0.207 0.000 0.997 410 G CA 0.702 45.870 45.100 0.112 0.000 0.708 410 G HN 0.690 nan 8.290 nan 0.000 0.520 411 D N -1.169 119.352 120.400 0.202 0.000 2.375 411 D HA 0.586 5.226 4.640 -0.000 0.000 0.247 411 D C -0.803 175.480 176.300 -0.029 0.000 1.061 411 D CA -2.156 51.946 54.000 0.170 0.000 0.834 411 D CB 1.654 42.621 40.800 0.278 0.000 1.247 411 D HN -0.072 nan 8.370 nan 0.000 0.489 412 P HA -0.163 nan 4.420 nan 0.000 0.217 412 P C 0.593 177.728 177.300 -0.275 0.000 1.148 412 P CA 0.881 63.629 63.100 -0.588 0.000 0.834 412 P CB 0.229 31.137 31.700 -1.320 0.000 0.783 413 D N -0.702 119.618 120.400 -0.134 0.000 2.104 413 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 413 D C 1.781 178.180 176.300 0.164 0.000 0.994 413 D CA 1.164 55.249 54.000 0.141 0.000 0.830 413 D CB -0.915 40.027 40.800 0.237 0.000 0.959 413 D HN 0.037 nan 8.370 nan 0.000 0.452 414 N N -1.415 117.391 118.700 0.176 0.000 2.513 414 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 414 N C 1.100 176.635 175.510 0.042 0.000 1.056 414 N CA 0.614 53.782 53.050 0.197 0.000 0.907 414 N CB -0.065 38.581 38.487 0.265 0.000 0.954 414 N HN 0.231 nan 8.380 nan 0.000 0.445 415 F N -0.615 119.286 119.950 -0.082 0.000 2.389 415 F HA 0.178 4.705 4.527 -0.000 0.000 0.275 415 F C 1.718 177.361 175.800 -0.262 0.000 1.009 415 F CA 0.283 58.104 58.000 -0.299 0.000 1.187 415 F CB -0.617 38.085 39.000 -0.497 0.000 1.139 415 F HN -0.144 nan 8.300 nan 0.000 0.613 416 F N 0.594 120.690 119.950 0.242 0.000 2.075 416 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 416 F C 2.476 178.488 175.800 0.353 0.000 1.113 416 F CA 1.345 59.546 58.000 0.335 0.000 1.218 416 F CB -1.459 37.715 39.000 0.290 0.000 0.984 416 F HN -0.028 nan 8.300 nan 0.000 0.472 417 A N -0.179 122.884 122.820 0.405 0.000 1.832 417 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 417 A C 2.221 179.881 177.584 0.126 0.000 1.200 417 A CA 2.281 54.480 52.037 0.270 0.000 0.610 417 A CB -1.452 17.672 19.000 0.206 0.000 0.842 417 A HN 0.342 nan 8.150 nan 0.000 0.444 418 T N 0.428 114.998 114.554 0.026 0.000 2.822 418 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 418 T C 1.544 176.040 174.700 -0.340 0.000 1.064 418 T CA 1.662 63.684 62.100 -0.131 0.000 1.131 418 T CB -0.315 68.495 68.868 -0.096 0.000 0.858 418 T HN 0.358 nan 8.240 nan 0.000 0.483 419 L N -2.006 119.015 121.223 -0.337 0.000 2.537 419 L HA 0.344 4.684 4.340 -0.000 0.000 0.224 419 L C 0.743 177.287 176.870 -0.543 0.000 1.065 419 L CA 0.485 54.997 54.840 -0.548 0.000 0.860 419 L CB 0.340 42.031 42.059 -0.615 0.000 1.086 419 L HN 0.165 nan 8.230 nan 0.000 0.482 420 F N -0.413 119.563 119.950 0.043 0.000 2.815 420 F HA 0.181 4.708 4.527 -0.000 0.000 0.323 420 F C 1.108 177.107 175.800 0.331 0.000 1.151 420 F CA -0.651 57.468 58.000 0.198 0.000 1.191 420 F CB 0.528 39.642 39.000 0.189 0.000 1.069 420 F HN -0.128 nan 8.300 nan 0.000 0.514 421 S N -1.731 114.163 115.700 0.324 0.000 2.693 421 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 421 S C 1.235 175.908 174.600 0.121 0.000 1.192 421 S CA -0.534 57.824 58.200 0.263 0.000 0.994 421 S CB 1.239 64.545 63.200 0.176 0.000 1.012 421 S HN 0.230 nan 8.310 nan 0.000 0.550 422 c N 0.675 119.317 118.600 0.071 0.000 2.446 422 c HA 0.117 4.687 4.570 -0.000 0.000 0.277 422 c C 3.214 177.316 174.090 0.019 0.000 1.275 422 c CA 0.878 57.218 56.329 0.018 0.000 1.727 422 c CB -2.037 40.468 42.510 -0.009 0.000 2.010 422 c HN 0.992 nan 8.230 nan 0.000 0.486 423 A N 0.783 123.618 122.820 0.025 0.000 1.940 423 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 423 A C 2.318 179.907 177.584 0.008 0.000 1.176 423 A CA 2.205 54.253 52.037 0.020 0.000 0.631 423 A CB -0.812 18.200 19.000 0.021 0.000 0.814 423 A HN 0.605 nan 8.150 nan 0.000 0.446 424 A N -0.057 122.761 122.820 -0.003 0.000 2.066 424 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 424 A C 2.381 179.939 177.584 -0.043 0.000 1.157 424 A CA 1.816 53.822 52.037 -0.050 0.000 0.670 424 A CB -0.707 18.232 19.000 -0.101 0.000 0.804 424 A HN 0.974 nan 8.150 nan 0.000 0.453 425 S N -0.521 115.175 115.700 -0.007 0.000 2.436 425 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 425 S C 1.696 176.307 174.600 0.017 0.000 1.014 425 S CA 1.335 59.542 58.200 0.012 0.000 0.950 425 S CB -0.060 63.158 63.200 0.031 0.000 0.784 425 S HN 0.534 nan 8.310 nan 0.000 0.504 426 E N 1.506 121.714 120.200 0.014 0.000 2.030 426 E HA 0.070 4.420 4.350 -0.000 0.000 0.189 426 E C 1.418 178.031 176.600 0.022 0.000 0.974 426 E CA 1.108 57.519 56.400 0.017 0.000 0.807 426 E CB -0.034 29.678 29.700 0.020 0.000 0.771 426 E HN 0.650 nan 8.360 nan 0.000 0.451 427 Q N -1.058 118.757 119.800 0.025 0.000 2.118 427 Q HA 0.382 4.722 4.340 -0.000 0.000 0.219 427 Q C 0.050 176.060 176.000 0.018 0.000 0.794 427 Q CA 0.092 55.913 55.803 0.031 0.000 1.035 427 Q CB 1.958 30.730 28.738 0.056 0.000 1.177 427 Q HN 0.197 nan 8.270 nan 0.000 0.478 428 G N -0.650 108.145 108.800 -0.009 0.000 3.008 428 G HA2 0.294 4.254 3.960 -0.000 0.000 0.181 428 G HA3 0.294 4.254 3.960 -0.000 0.000 0.181 428 G C 0.145 174.982 174.900 -0.105 0.000 1.309 428 G CA -0.565 44.491 45.100 -0.073 0.000 1.009 428 G HN 0.039 nan 8.290 nan 0.000 0.584 429 S N 0.402 115.908 115.700 -0.323 0.000 2.634 429 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 429 S C 0.984 175.052 174.600 -0.886 0.000 0.952 429 S CA -0.401 57.385 58.200 -0.689 0.000 0.930 429 S CB -0.169 62.601 63.200 -0.716 0.000 0.780 429 S HN 0.477 nan 8.310 nan 0.000 0.498 430 N N 1.760 120.180 118.700 -0.467 0.000 2.819 430 N HA 0.009 4.749 4.740 -0.000 0.000 0.284 430 N C -0.195 175.224 175.510 -0.152 0.000 1.196 430 N CA -0.103 52.690 53.050 -0.429 0.000 1.114 430 N CB -0.253 38.099 38.487 -0.225 0.000 1.437 430 N HN 0.205 nan 8.380 nan 0.000 0.518 431 Y N 0.162 120.337 120.300 -0.209 0.000 2.680 431 Y HA -0.001 4.549 4.550 -0.000 0.000 0.303 431 Y C 1.953 177.875 175.900 0.036 0.000 1.166 431 Y CA 0.074 58.121 58.100 -0.088 0.000 1.344 431 Y CB -0.408 37.932 38.460 -0.200 0.000 1.002 431 Y HN 0.362 nan 8.280 nan 0.000 0.537 432 S N -0.592 115.164 115.700 0.093 0.000 2.558 432 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 432 S C 0.857 175.566 174.600 0.181 0.000 0.975 432 S CA -0.108 58.187 58.200 0.157 0.000 0.912 432 S CB -0.013 63.268 63.200 0.136 0.000 0.776 432 S HN 0.241 nan 8.310 nan 0.000 0.526 433 K N 0.152 120.635 120.400 0.138 0.000 3.012 433 K HA -0.202 4.118 4.320 -0.000 0.000 0.259 433 K C -0.728 175.984 176.600 0.186 0.000 0.989 433 K CA 0.615 56.972 56.287 0.116 0.000 0.728 433 K CB -1.725 30.812 32.500 0.061 0.000 1.260 433 K HN 0.609 nan 8.250 nan 0.000 0.480 434 W N 0.850 122.160 121.300 0.015 0.000 2.361 434 W HA 0.365 5.024 4.660 -0.000 0.000 0.309 434 W C -0.298 176.257 176.519 0.060 0.000 1.122 434 W CA -0.712 56.656 57.345 0.037 0.000 1.208 434 W CB 0.934 30.432 29.460 0.064 0.000 1.246 434 W HN 0.264 nan 8.180 nan 0.000 0.490 435 c N 8.648 127.035 118.600 -0.356 0.000 2.442 435 c HA 0.547 5.116 4.570 -0.000 0.000 0.335 435 c C -2.055 171.753 174.090 -0.470 0.000 1.134 435 c CA -0.725 55.391 56.329 -0.356 0.000 1.344 435 c CB -0.686 41.747 42.510 -0.129 0.000 1.956 435 c HN 0.576 nan 8.230 nan 0.000 0.438 436 Y N 5.306 125.117 120.300 -0.815 0.000 2.329 436 Y HA 0.420 4.970 4.550 -0.000 0.000 0.328 436 Y C 0.955 176.697 175.900 -0.263 0.000 0.992 436 Y CA -0.561 57.182 58.100 -0.595 0.000 1.151 436 Y CB 1.348 39.250 38.460 -0.930 0.000 1.150 436 Y HN 0.813 nan 8.280 nan 0.000 0.450 437 K N 5.532 125.693 120.400 -0.397 0.000 2.015 437 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 437 K C -1.255 175.149 176.600 -0.327 0.000 1.052 437 K CA 2.694 58.790 56.287 -0.319 0.000 0.937 437 K CB -0.845 31.492 32.500 -0.272 0.000 0.719 437 K HN 0.515 nan 8.250 nan 0.000 0.446 438 P HA -0.162 nan 4.420 nan 0.000 0.217 438 P C 0.903 178.186 177.300 -0.028 0.000 1.148 438 P CA 1.110 64.036 63.100 -0.290 0.000 0.834 438 P CB -0.064 31.410 31.700 -0.377 0.000 0.783 439 F N 0.846 120.738 119.950 -0.096 0.000 2.118 439 F HA -0.098 4.429 4.527 -0.000 0.000 0.293 439 F C 2.135 177.912 175.800 -0.039 0.000 1.102 439 F CA 1.382 59.409 58.000 0.045 0.000 1.247 439 F CB -0.571 38.512 39.000 0.139 0.000 1.017 439 F HN -0.219 nan 8.300 nan 0.000 0.475 440 E N 0.417 120.633 120.200 0.026 0.000 2.114 440 E HA -0.259 4.090 4.350 -0.000 0.000 0.199 440 E C 1.793 178.306 176.600 -0.146 0.000 1.008 440 E CA 1.680 58.033 56.400 -0.077 0.000 0.810 440 E CB -0.741 28.931 29.700 -0.048 0.000 0.739 440 E HN 0.500 nan 8.360 nan 0.000 0.456 441 D N 0.140 120.459 120.400 -0.135 0.000 2.311 441 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 441 D C 1.996 178.196 176.300 -0.167 0.000 0.972 441 D CA 0.645 54.565 54.000 -0.134 0.000 0.887 441 D CB 0.023 40.753 40.800 -0.117 0.000 0.915 441 D HN 0.235 nan 8.370 nan 0.000 0.497 442 L N -0.196 120.887 121.223 -0.234 0.000 2.265 442 L HA 0.151 4.491 4.340 -0.000 0.000 0.195 442 L C 2.428 179.066 176.870 -0.387 0.000 1.083 442 L CA 0.034 54.695 54.840 -0.299 0.000 0.798 442 L CB -0.143 41.721 42.059 -0.323 0.000 0.989 442 L HN -0.086 nan 8.230 nan 0.000 0.472 443 I N 0.102 120.387 120.570 -0.475 0.000 2.194 443 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 443 I C 2.626 178.629 176.117 -0.189 0.000 1.093 443 I CA 1.525 62.596 61.300 -0.381 0.000 1.355 443 I CB 0.002 37.720 38.000 -0.470 0.000 1.046 443 I HN 0.438 nan 8.210 nan 0.000 0.413 444 Q N 0.737 120.445 119.800 -0.153 0.000 2.016 444 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 444 Q C -0.088 175.865 176.000 -0.078 0.000 0.978 444 Q CA 1.869 57.625 55.803 -0.078 0.000 0.833 444 Q CB -1.961 26.739 28.738 -0.063 0.000 0.895 444 Q HN 0.459 nan 8.270 nan 0.000 0.427 445 P HA -0.088 nan 4.420 nan 0.000 0.216 445 P C 0.920 178.154 177.300 -0.109 0.000 1.150 445 P CA 1.913 64.955 63.100 -0.097 0.000 0.837 445 P CB -0.201 31.430 31.700 -0.115 0.000 0.786 446 A N -0.187 122.508 122.820 -0.209 0.000 2.131 446 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 446 A C 2.071 179.633 177.584 -0.038 0.000 1.158 446 A CA 1.429 53.297 52.037 -0.282 0.000 0.665 446 A CB -0.924 17.567 19.000 -0.849 0.000 0.795 446 A HN 0.179 nan 8.150 nan 0.000 0.460 447 R N -1.026 119.491 120.500 0.028 0.000 2.173 447 R HA 0.204 4.544 4.340 -0.000 0.000 0.208 447 R C 2.271 178.634 176.300 0.105 0.000 1.035 447 R CA 0.843 57.020 56.100 0.128 0.000 1.004 447 R CB -0.200 30.171 30.300 0.118 0.000 0.917 447 R HN 0.446 nan 8.270 nan 0.000 0.462 448 A N 1.249 124.101 122.820 0.054 0.000 1.935 448 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 448 A C 1.228 178.848 177.584 0.059 0.000 1.178 448 A CA 0.801 52.869 52.037 0.051 0.000 0.640 448 A CB -0.380 18.632 19.000 0.020 0.000 0.825 448 A HN 0.347 nan 8.150 nan 0.000 0.447 449 T N -0.222 114.361 114.554 0.047 0.000 2.898 449 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 449 T C 0.238 174.989 174.700 0.084 0.000 1.049 449 T CA 0.219 62.349 62.100 0.050 0.000 1.095 449 T CB 1.061 69.945 68.868 0.027 0.000 0.976 449 T HN 0.393 nan 8.240 nan 0.000 0.539 450 D N -0.902 119.544 120.400 0.076 0.000 2.379 450 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 450 D C 0.224 176.576 176.300 0.087 0.000 1.065 450 D CA -0.270 53.786 54.000 0.092 0.000 0.848 450 D CB -0.201 40.646 40.800 0.078 0.000 0.949 450 D HN 0.550 nan 8.370 nan 0.000 0.509 451 D N 1.148 121.589 120.400 0.069 0.000 2.498 451 D HA -0.091 4.549 4.640 -0.000 0.000 0.229 451 D C 1.329 177.681 176.300 0.087 0.000 1.188 451 D CA -0.107 53.933 54.000 0.066 0.000 1.028 451 D CB -0.362 40.462 40.800 0.039 0.000 1.087 451 D HN 0.147 nan 8.370 nan 0.000 0.510 452 H N 4.061 123.127 119.070 -0.007 0.000 2.437 452 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 452 H C 0.773 176.105 175.328 0.007 0.000 1.121 452 H CA 1.453 57.472 56.048 -0.049 0.000 1.255 452 H CB 0.538 30.193 29.762 -0.177 0.000 1.366 452 H HN 0.430 nan 8.280 nan 0.000 0.512 453 N N 0.780 119.543 118.700 0.105 0.000 2.216 453 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 453 N C 2.080 177.607 175.510 0.028 0.000 1.017 453 N CA 0.557 53.655 53.050 0.079 0.000 0.861 453 N CB -0.200 38.339 38.487 0.086 0.000 0.986 453 N HN 0.444 nan 8.380 nan 0.000 0.428 454 K N 1.576 121.984 120.400 0.014 0.000 2.097 454 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 454 K C 1.999 178.574 176.600 -0.041 0.000 1.050 454 K CA 0.754 57.032 56.287 -0.015 0.000 0.938 454 K CB 0.173 32.661 32.500 -0.019 0.000 0.718 454 K HN 0.081 nan 8.250 nan 0.000 0.442 455 R N 0.174 120.666 120.500 -0.013 0.000 2.083 455 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 455 R C 2.305 178.678 176.300 0.120 0.000 1.137 455 R CA 1.556 57.671 56.100 0.026 0.000 0.951 455 R CB -0.568 29.878 30.300 0.244 0.000 0.851 455 R HN 0.064 nan 8.270 nan 0.000 0.434 456 V N 1.258 121.266 119.914 0.155 0.000 2.287 456 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 456 V C 2.281 178.439 176.094 0.108 0.000 1.053 456 V CA 2.007 64.444 62.300 0.228 0.000 1.027 456 V CB -0.449 31.486 31.823 0.186 0.000 0.646 456 V HN 0.257 nan 8.190 nan 0.000 0.447 457 E N -0.105 120.115 120.200 0.033 0.000 2.077 457 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 457 E C 1.904 178.461 176.600 -0.071 0.000 0.989 457 E CA 1.218 57.614 56.400 -0.008 0.000 0.800 457 E CB -0.363 29.328 29.700 -0.016 0.000 0.746 457 E HN 0.344 nan 8.360 nan 0.000 0.452 458 L N -0.312 120.821 121.223 -0.150 0.000 1.976 458 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 458 L C 2.157 178.826 176.870 -0.335 0.000 1.071 458 L CA 1.700 56.369 54.840 -0.284 0.000 0.746 458 L CB -1.238 40.566 42.059 -0.424 0.000 0.890 458 L HN 0.267 nan 8.230 nan 0.000 0.432 459 Y N 0.009 120.192 120.300 -0.196 0.000 2.315 459 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 459 Y C 2.475 178.187 175.900 -0.313 0.000 1.154 459 Y CA 1.087 58.972 58.100 -0.359 0.000 1.229 459 Y CB -0.664 37.662 38.460 -0.223 0.000 0.980 459 Y HN 0.213 nan 8.280 nan 0.000 0.540 460 K N -0.599 119.787 120.400 -0.024 0.000 2.057 460 K HA -0.177 4.142 4.320 -0.000 0.000 0.206 460 K C 2.186 178.744 176.600 -0.070 0.000 1.050 460 K CA 1.048 57.318 56.287 -0.028 0.000 0.935 460 K CB -0.117 32.390 32.500 0.011 0.000 0.715 460 K HN 0.195 nan 8.250 nan 0.000 0.439 461 Q N 0.310 120.058 119.800 -0.087 0.000 2.124 461 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 461 Q C 2.098 178.060 176.000 -0.063 0.000 0.977 461 Q CA 1.524 57.286 55.803 -0.069 0.000 0.850 461 Q CB -0.194 28.498 28.738 -0.077 0.000 0.901 461 Q HN 0.310 nan 8.270 nan 0.000 0.429 462 A N 0.863 123.588 122.820 -0.160 0.000 1.917 462 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 462 A C 2.026 179.622 177.584 0.021 0.000 1.182 462 A CA 1.812 53.764 52.037 -0.142 0.000 0.633 462 A CB -0.601 18.064 19.000 -0.558 0.000 0.819 462 A HN 0.464 nan 8.150 nan 0.000 0.448 463 Q N -0.629 119.126 119.800 -0.076 0.000 2.226 463 Q HA -0.104 4.235 4.340 -0.000 0.000 0.204 463 Q C 2.085 178.108 176.000 0.038 0.000 0.975 463 Q CA 1.468 57.288 55.803 0.028 0.000 0.866 463 Q CB -0.351 28.381 28.738 -0.011 0.000 0.915 463 Q HN 0.542 nan 8.270 nan 0.000 0.440 464 V N -0.192 119.735 119.914 0.022 0.000 2.255 464 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 464 V C 2.206 178.370 176.094 0.115 0.000 1.038 464 V CA 1.398 63.718 62.300 0.034 0.000 1.008 464 V CB -0.522 31.306 31.823 0.009 0.000 0.645 464 V HN 0.174 nan 8.190 nan 0.000 0.449 465 V N -0.384 119.626 119.914 0.159 0.000 2.278 465 V HA -0.436 3.684 4.120 -0.000 0.000 0.251 465 V C 2.374 178.579 176.094 0.186 0.000 1.062 465 V CA 2.876 65.328 62.300 0.254 0.000 1.038 465 V CB -0.612 31.464 31.823 0.422 0.000 0.646 465 V HN 0.526 nan 8.190 nan 0.000 0.447 466 M N -0.901 118.774 119.600 0.125 0.000 2.117 466 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 466 M C 2.222 178.412 176.300 -0.183 0.000 1.065 466 M CA 2.427 57.615 55.300 -0.186 0.000 1.114 466 M CB -0.408 32.064 32.600 -0.213 0.000 1.361 466 M HN 0.594 nan 8.290 nan 0.000 0.408 467 H N 0.185 119.191 119.070 -0.107 0.000 2.290 467 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 467 H C 1.509 176.845 175.328 0.012 0.000 1.087 467 H CA 2.567 58.580 56.048 -0.057 0.000 1.291 467 H CB -0.133 29.579 29.762 -0.083 0.000 1.369 467 H HN 0.385 nan 8.280 nan 0.000 0.492 468 D N 0.012 120.491 120.400 0.133 0.000 2.149 468 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 468 D C 1.956 178.251 176.300 -0.009 0.000 0.990 468 D CA 0.931 54.995 54.000 0.108 0.000 0.839 468 D CB -0.115 40.769 40.800 0.140 0.000 0.948 468 D HN 0.513 nan 8.370 nan 0.000 0.460 469 Q N -0.338 119.398 119.800 -0.106 0.000 2.389 469 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 469 Q C 0.716 176.524 176.000 -0.321 0.000 0.944 469 Q CA 0.544 56.217 55.803 -0.217 0.000 0.908 469 Q CB 0.141 28.731 28.738 -0.247 0.000 1.002 469 Q HN 0.233 nan 8.270 nan 0.000 0.493 470 A N 1.982 124.599 122.820 -0.338 0.000 2.640 470 A HA -0.147 4.173 4.320 -0.000 0.000 0.300 470 A C -1.290 176.104 177.584 -0.316 0.000 1.499 470 A CA 0.733 52.581 52.037 -0.315 0.000 0.759 470 A CB -1.358 17.479 19.000 -0.273 0.000 1.048 470 A HN 0.282 nan 8.150 nan 0.000 0.450 471 P HA 0.291 nan 4.420 nan 0.000 0.233 471 P C 0.465 177.661 177.300 -0.173 0.000 1.167 471 P CA 1.690 64.431 63.100 -0.598 0.000 0.770 471 P CB 0.058 30.906 31.700 -1.420 0.000 0.837 472 A N -0.403 122.271 122.820 -0.244 0.000 2.612 472 A HA 0.530 4.850 4.320 -0.000 0.000 0.293 472 A C -1.748 175.659 177.584 -0.294 0.000 1.075 472 A CA -0.660 51.204 52.037 -0.288 0.000 0.680 472 A CB 0.691 19.572 19.000 -0.199 0.000 1.279 472 A HN 0.020 nan 8.150 nan 0.000 0.411 473 L N 1.962 122.979 121.223 -0.343 0.000 2.288 473 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 473 L C -0.981 175.861 176.870 -0.048 0.000 1.072 473 L CA -0.369 54.376 54.840 -0.158 0.000 0.862 473 L CB -0.406 41.577 42.059 -0.127 0.000 1.245 473 L HN 0.476 nan 8.230 nan 0.000 0.432 474 I N 5.999 126.533 120.570 -0.060 0.000 2.587 474 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 474 I C 1.157 177.270 176.117 -0.007 0.000 1.134 474 I CA 0.852 62.142 61.300 -0.018 0.000 1.410 474 I CB 0.525 38.474 38.000 -0.083 0.000 1.392 474 I HN 0.667 nan 8.210 nan 0.000 0.545 475 I N 4.793 125.375 120.570 0.020 0.000 2.834 475 I HA 0.358 4.528 4.170 -0.000 0.000 0.239 475 I C 0.898 176.955 176.117 -0.101 0.000 1.073 475 I CA 0.330 61.629 61.300 -0.002 0.000 1.459 475 I CB 0.004 38.047 38.000 0.072 0.000 1.288 475 I HN 0.642 nan 8.210 nan 0.000 0.455 476 A N -0.670 122.058 122.820 -0.153 0.000 2.612 476 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 476 A C -1.590 175.829 177.584 -0.275 0.000 1.075 476 A CA -0.464 51.371 52.037 -0.337 0.000 0.680 476 A CB 0.640 19.229 19.000 -0.685 0.000 1.279 476 A HN 0.332 nan 8.150 nan 0.000 0.411 477 H N 0.209 119.223 119.070 -0.094 0.000 2.467 477 H HA 0.644 5.200 4.556 -0.000 0.000 0.326 477 H C 0.015 175.310 175.328 -0.055 0.000 1.094 477 H CA -0.051 55.990 56.048 -0.012 0.000 1.253 477 H CB 1.781 31.542 29.762 -0.002 0.000 1.439 477 H HN 0.547 nan 8.280 nan 0.000 0.479 478 S N 1.627 117.427 115.700 0.167 0.000 2.578 478 S HA 0.347 4.817 4.470 -0.000 0.000 0.301 478 S C -0.236 174.423 174.600 0.099 0.000 1.091 478 S CA -0.729 57.560 58.200 0.148 0.000 1.032 478 S CB 1.089 64.450 63.200 0.268 0.000 1.064 478 S HN 0.611 nan 8.310 nan 0.000 0.508 479 T N 2.574 117.162 114.554 0.057 0.000 2.889 479 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 479 T C -0.466 174.096 174.700 -0.229 0.000 0.995 479 T CA -0.362 61.656 62.100 -0.137 0.000 1.092 479 T CB 0.941 69.654 68.868 -0.257 0.000 0.954 479 T HN 0.416 nan 8.240 nan 0.000 0.506 480 V N 4.475 124.214 119.914 -0.291 0.000 2.461 480 V HA 0.396 4.515 4.120 -0.000 0.000 0.275 480 V C -0.693 175.177 176.094 -0.372 0.000 1.047 480 V CA -0.293 61.902 62.300 -0.176 0.000 0.955 480 V CB -0.055 31.734 31.823 -0.057 0.000 0.988 480 V HN 0.705 nan 8.190 nan 0.000 0.471 481 F N 3.052 123.054 119.950 0.088 0.000 2.499 481 F HA 0.490 5.017 4.527 -0.000 0.000 0.333 481 F C 0.378 176.206 175.800 0.046 0.000 1.138 481 F CA -0.649 57.383 58.000 0.053 0.000 0.945 481 F CB 1.790 40.804 39.000 0.024 0.000 1.181 481 F HN 0.394 nan 8.300 nan 0.000 0.435 482 E N 4.645 124.973 120.200 0.214 0.000 2.141 482 E HA 0.303 4.653 4.350 -0.000 0.000 0.259 482 E C -2.719 173.923 176.600 0.070 0.000 0.883 482 E CA -2.027 54.460 56.400 0.144 0.000 0.744 482 E CB 1.714 31.552 29.700 0.230 0.000 1.150 482 E HN 0.209 nan 8.360 nan 0.000 0.420 483 P HA 0.094 nan 4.420 nan 0.000 0.276 483 P C -0.709 176.549 177.300 -0.070 0.000 1.235 483 P CA -0.132 62.950 63.100 -0.031 0.000 0.772 483 P CB 0.810 32.467 31.700 -0.072 0.000 0.871 484 V N 4.837 124.713 119.914 -0.064 0.000 2.686 484 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 484 V C 0.258 176.326 176.094 -0.043 0.000 1.065 484 V CA -0.979 61.255 62.300 -0.110 0.000 0.894 484 V CB 2.093 33.804 31.823 -0.188 0.000 1.004 484 V HN 0.424 nan 8.190 nan 0.000 0.424 485 R N 2.170 122.647 120.500 -0.038 0.000 2.623 485 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 485 R C 1.274 177.575 176.300 0.001 0.000 1.043 485 R CA 0.112 56.205 56.100 -0.011 0.000 1.083 485 R CB 0.240 30.531 30.300 -0.015 0.000 0.974 485 R HN 0.656 nan 8.270 nan 0.000 0.436 486 K N 1.969 122.376 120.400 0.012 0.000 2.211 486 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 486 K C 0.988 177.602 176.600 0.023 0.000 1.047 486 K CA 1.550 57.849 56.287 0.021 0.000 0.935 486 K CB 0.245 32.758 32.500 0.020 0.000 0.728 486 K HN 0.404 nan 8.250 nan 0.000 0.452 487 E N -0.127 120.082 120.200 0.016 0.000 2.338 487 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 487 E C -0.172 176.445 176.600 0.029 0.000 1.007 487 E CA 0.399 56.810 56.400 0.019 0.000 0.849 487 E CB 0.159 29.865 29.700 0.010 0.000 0.774 487 E HN -0.031 nan 8.360 nan 0.000 0.506 488 V N 2.513 122.446 119.914 0.032 0.000 2.385 488 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 488 V C 0.181 176.326 176.094 0.085 0.000 1.043 488 V CA -0.582 61.752 62.300 0.056 0.000 0.906 488 V CB 0.963 32.812 31.823 0.045 0.000 0.995 488 V HN 0.001 nan 8.190 nan 0.000 0.467 489 K N 3.076 123.533 120.400 0.095 0.000 2.159 489 K HA 0.605 4.925 4.320 -0.000 0.000 0.266 489 K C 0.946 177.623 176.600 0.128 0.000 0.975 489 K CA 0.069 56.415 56.287 0.098 0.000 0.865 489 K CB 1.531 34.074 32.500 0.071 0.000 1.087 489 K HN 0.987 nan 8.250 nan 0.000 0.446 490 G N 1.853 110.728 108.800 0.125 0.000 2.137 490 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.237 490 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.237 490 G C -0.353 174.641 174.900 0.156 0.000 1.002 490 G CA 0.137 45.307 45.100 0.117 0.000 0.702 490 G HN 0.584 nan 8.290 nan 0.000 0.515 491 Y N 0.371 120.716 120.300 0.075 0.000 2.319 491 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 491 Y C 0.244 176.173 175.900 0.048 0.000 1.133 491 Y CA -0.328 57.822 58.100 0.083 0.000 1.265 491 Y CB 1.281 39.807 38.460 0.110 0.000 1.218 491 Y HN 0.179 nan 8.280 nan 0.000 0.508 492 V N 6.930 126.537 119.914 -0.512 0.000 2.531 492 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 492 V C -0.760 175.016 176.094 -0.529 0.000 1.034 492 V CA -1.196 60.896 62.300 -0.347 0.000 0.865 492 V CB 1.534 33.216 31.823 -0.234 0.000 0.995 492 V HN 0.574 nan 8.190 nan 0.000 0.424 493 V N 3.774 123.550 119.914 -0.230 0.000 2.446 493 V HA 0.102 4.222 4.120 -0.000 0.000 0.276 493 V C 0.257 176.261 176.094 -0.149 0.000 1.030 493 V CA 0.080 62.298 62.300 -0.137 0.000 1.033 493 V CB 1.101 32.934 31.823 0.017 0.000 0.993 493 V HN 0.945 nan 8.190 nan 0.000 0.477 494 D N 8.412 128.707 120.400 -0.175 0.000 2.316 494 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 494 D C -0.889 175.352 176.300 -0.099 0.000 1.171 494 D CA -1.982 51.945 54.000 -0.121 0.000 0.856 494 D CB 1.705 42.461 40.800 -0.073 0.000 1.090 494 D HN 0.254 nan 8.370 nan 0.000 0.476 495 P HA -0.129 nan 4.420 nan 0.000 0.220 495 P C 1.262 178.527 177.300 -0.059 0.000 1.148 495 P CA 0.757 63.820 63.100 -0.061 0.000 0.803 495 P CB 0.281 31.944 31.700 -0.062 0.000 0.782 496 L N -1.236 119.931 121.223 -0.093 0.000 2.650 496 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 496 L C 1.660 178.487 176.870 -0.072 0.000 1.149 496 L CA 0.702 55.482 54.840 -0.099 0.000 0.887 496 L CB -1.224 40.743 42.059 -0.154 0.000 1.021 496 L HN 0.115 nan 8.230 nan 0.000 0.441 497 G N -0.416 108.339 108.800 -0.073 0.000 2.162 497 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 497 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 497 G C 0.355 175.153 174.900 -0.171 0.000 0.976 497 G CA 0.031 45.089 45.100 -0.071 0.000 0.655 497 G HN 0.224 nan 8.290 nan 0.000 0.533 498 K N 0.113 120.377 120.400 -0.226 0.000 2.090 498 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 498 K C -0.410 175.821 176.600 -0.614 0.000 0.995 498 K CA -0.558 55.531 56.287 -0.330 0.000 0.914 498 K CB 0.595 32.864 32.500 -0.384 0.000 1.057 498 K HN 0.420 nan 8.250 nan 0.000 0.462 499 H N 0.831 119.650 119.070 -0.419 0.000 2.786 499 H HA 0.234 4.789 4.556 -0.000 0.000 0.284 499 H C -0.564 174.184 175.328 -0.967 0.000 1.104 499 H CA -0.370 55.324 56.048 -0.591 0.000 1.339 499 H CB 0.270 29.640 29.762 -0.653 0.000 1.427 499 H HN 0.303 nan 8.280 nan 0.000 0.497 500 H N 2.931 121.633 119.070 -0.613 0.000 2.620 500 H HA 0.040 4.596 4.556 -0.000 0.000 0.313 500 H C -0.134 174.895 175.328 -0.498 0.000 1.075 500 H CA 0.166 55.928 56.048 -0.477 0.000 1.397 500 H CB 1.044 30.646 29.762 -0.266 0.000 1.446 500 H HN 0.634 nan 8.280 nan 0.000 0.493 501 F N 0.905 120.979 119.950 0.208 0.000 2.706 501 F HA 0.111 4.638 4.527 -0.000 0.000 0.313 501 F C 1.602 177.585 175.800 0.305 0.000 1.096 501 F CA -0.303 57.830 58.000 0.220 0.000 1.219 501 F CB 0.354 39.423 39.000 0.115 0.000 1.051 501 F HN 0.431 nan 8.300 nan 0.000 0.568 502 E N 0.936 121.370 120.200 0.390 0.000 2.015 502 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 502 E C 1.934 178.608 176.600 0.125 0.000 0.991 502 E CA 1.551 58.067 56.400 0.194 0.000 0.802 502 E CB -0.576 29.136 29.700 0.021 0.000 0.759 502 E HN 0.264 nan 8.360 nan 0.000 0.447 503 N N 1.502 120.261 118.700 0.098 0.000 2.443 503 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 503 N C 0.556 176.133 175.510 0.111 0.000 1.037 503 N CA 0.364 53.453 53.050 0.064 0.000 0.896 503 N CB -0.473 38.020 38.487 0.011 0.000 0.959 503 N HN 0.046 nan 8.380 nan 0.000 0.442 504 V N 1.151 121.182 119.914 0.196 0.000 2.924 504 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 504 V C 0.263 176.460 176.094 0.172 0.000 1.073 504 V CA -0.128 62.308 62.300 0.227 0.000 1.098 504 V CB 1.290 33.339 31.823 0.375 0.000 1.000 504 V HN 0.617 nan 8.190 nan 0.000 0.484 505 S N 5.333 121.117 115.700 0.139 0.000 2.750 505 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 505 S C -0.943 173.706 174.600 0.083 0.000 1.165 505 S CA -0.591 57.669 58.200 0.099 0.000 1.047 505 S CB 1.023 64.268 63.200 0.074 0.000 1.056 505 S HN 0.699 nan 8.310 nan 0.000 0.481 506 I N 3.013 123.624 120.570 0.069 0.000 2.566 506 I HA 0.682 4.852 4.170 -0.000 0.000 0.303 506 I C -0.439 175.701 176.117 0.038 0.000 0.983 506 I CA -0.158 61.170 61.300 0.047 0.000 1.235 506 I CB 1.224 39.242 38.000 0.030 0.000 1.386 506 I HN 0.998 nan 8.210 nan 0.000 0.494 507 E N 0.000 120.218 120.200 0.029 0.000 2.725 507 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 507 E CA 0.000 56.415 56.400 0.024 0.000 0.976 507 E CB 0.000 29.716 29.700 0.026 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440