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_G 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 2.932 117.507 114.554 0.034 0.000 2.829 2 T HA 0.527 4.876 4.350 -0.000 0.000 0.282 2 T C -0.430 174.273 174.700 0.006 0.000 0.990 2 T CA -0.555 61.562 62.100 0.029 0.000 1.028 2 T CB 1.080 69.960 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 0.799 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 54.053 54.840 -0.078 0.000 0.819 3 L CB 1.430 43.410 42.059 -0.133 0.000 1.284 3 L HN 0.403 nan 8.230 nan 0.000 0.418 4 V N 4.650 124.502 119.914 -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 -0.534 61.726 62.300 -0.068 0.000 0.850 4 V CB 1.397 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 -0.988 56.892 58.100 -0.367 0.000 1.125 5 Y CB 1.397 39.498 38.460 -0.597 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 0.142 173.645 174.090 -0.978 0.000 1.064 6 c CA -0.549 55.423 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 2.751 117.941 115.700 -0.850 0.000 2.592 7 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 7 S C 1.209 175.624 174.600 -0.310 0.000 1.326 7 S CA -0.284 57.511 58.200 -0.673 0.000 1.024 7 S CB 0.928 63.992 63.200 -0.228 0.000 0.921 7 S HN 0.786 nan 8.310 nan 0.000 0.527 8 E N 1.794 121.879 120.200 -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 0.855 57.197 56.400 -0.096 0.000 0.852 8 E CB -0.489 29.226 29.700 0.025 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 44.703 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 -2.403 172.250 174.600 0.088 0.000 1.196 10 S CA -0.897 57.400 58.200 0.161 0.000 1.062 10 S CB 1.795 65.097 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 -0.035 177.030 177.300 -0.392 0.000 1.216 11 P CA -0.238 62.724 63.100 -0.231 0.000 0.776 11 P CB 0.768 32.217 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 4.447 4.350 -0.000 0.000 0.195 12 E C 1.149 177.177 176.600 -0.953 0.000 0.995 12 E CA 0.691 56.591 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 -0.440 107.808 108.800 -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 -1.113 173.472 174.900 -0.524 0.000 1.287 13 G CA -0.953 43.848 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 0.429 0.000 2.564 15 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 15 N C -1.760 173.873 175.510 0.206 0.000 0.986 15 N CA -2.659 50.525 53.050 0.223 0.000 0.921 15 N CB 1.620 40.182 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 0.550 32.294 31.700 0.073 0.000 0.771 17 Q N -0.206 119.632 119.800 0.062 0.000 2.124 17 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 17 Q C 2.287 178.310 176.000 0.039 0.000 0.977 17 Q CA 1.096 56.971 55.803 0.119 0.000 0.850 17 Q CB -0.472 28.325 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 -0.266 0.000 2.492 18 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 18 L C 0.130 176.426 176.870 -0.956 0.000 1.132 18 L CA 0.073 54.465 54.840 -0.747 0.000 0.850 18 L CB 0.080 41.463 42.059 -1.127 0.000 0.966 18 L HN 0.030 nan 8.230 nan 0.000 0.454 19 F N -1.215 118.801 119.950 0.109 0.000 2.661 19 F HA 0.376 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 -0.699 57.323 58.000 0.038 0.000 1.016 19 F CB 1.137 40.093 39.000 -0.072 0.000 1.368 19 F HN -0.276 nan 8.300 nan 0.000 0.505 20 T N -4.325 110.327 114.554 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 0.277 62.461 62.100 0.139 0.000 0.886 20 T CB -0.305 68.657 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 0.554 5.024 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 0.009 58.149 58.200 -0.100 0.000 1.036 21 S CB 1.080 64.300 63.200 0.034 0.000 0.919 21 S HN 0.364 nan 8.310 nan 0.000 0.515 22 G N 1.624 110.454 108.800 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 1.028 46.219 45.100 0.152 0.000 0.776 22 G HN 0.786 nan 8.290 nan 0.000 0.542 23 T N 0.624 115.338 114.554 0.267 0.000 2.624 23 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 23 T C 2.560 177.384 174.700 0.206 0.000 1.041 23 T CA 2.278 64.551 62.100 0.289 0.000 1.159 23 T CB -0.737 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 0.522 115.111 114.554 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 0.828 62.916 62.100 -0.022 0.000 1.140 24 T CB -0.561 68.162 68.868 -0.242 0.000 0.870 24 T HN 0.329 nan 8.240 nan 0.000 0.445 25 Y N 2.302 122.691 120.300 0.147 0.000 2.151 25 Y HA -0.069 4.481 4.550 -0.000 0.000 0.284 25 Y C 2.622 178.610 175.900 0.146 0.000 1.166 25 Y CA 0.825 59.010 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 -0.707 119.906 120.400 0.355 0.000 2.221 26 D HA -0.110 4.529 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 1.373 55.569 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 -0.141 122.910 122.820 0.385 0.000 2.252 27 A HA 0.127 4.447 4.320 -0.000 0.000 0.213 27 A C 1.973 179.734 177.584 0.296 0.000 1.188 27 A CA 0.733 52.929 52.037 0.264 0.000 0.863 27 A CB 0.333 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 -0.614 115.274 115.700 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 2.463 118.407 115.700 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 3.781 123.766 119.914 0.118 0.000 2.252 30 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 30 V C -0.219 175.912 176.094 0.063 0.000 1.056 30 V CA 2.192 64.516 62.300 0.041 0.000 1.022 30 V CB -1.912 29.853 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 1.541 178.853 177.300 0.020 0.000 1.161 31 P CA 1.080 64.162 63.100 -0.028 0.000 0.804 31 P CB 0.122 31.527 31.700 -0.491 0.000 0.829 32 L N -3.777 117.454 121.223 0.012 0.000 2.575 32 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 32 L C 0.710 177.440 176.870 -0.233 0.000 1.075 32 L CA 0.222 55.014 54.840 -0.080 0.000 0.867 32 L CB -0.120 41.783 42.059 -0.260 0.000 1.097 32 L HN -0.089 nan 8.230 nan 0.000 0.485 33 Y N -0.573 119.799 120.300 0.121 0.000 2.753 33 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 33 Y C -0.245 175.706 175.900 0.084 0.000 1.147 33 Y CA -0.985 57.164 58.100 0.081 0.000 1.173 33 Y CB 1.129 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 -1.129 117.724 118.700 0.256 0.000 2.732 34 N HA 0.678 5.418 4.740 -0.000 0.000 0.259 34 N C -1.771 173.752 175.510 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 0.143 120.611 120.500 -0.053 0.000 2.892 35 R HA 0.498 4.837 4.340 -0.000 0.000 0.265 35 R C 0.629 176.805 176.300 -0.206 0.000 1.025 35 R CA -0.805 55.191 56.100 -0.172 0.000 0.982 35 R CB 0.628 30.767 30.300 -0.269 0.000 1.185 35 R HN 0.412 nan 8.270 nan 0.000 0.484 36 L N -0.168 120.886 121.223 -0.281 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 1.447 56.083 54.840 -0.340 0.000 0.752 36 L CB -0.288 41.404 42.059 -0.612 0.000 0.891 36 L HN 0.272 nan 8.230 nan 0.000 0.432 37 V N -1.141 118.515 119.914 -0.431 0.000 2.960 37 V HA 0.479 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 -0.414 0.000 0.982 37 V CB 2.336 33.757 31.823 -0.669 0.000 1.039 37 V HN 0.076 nan 8.190 nan 0.000 0.437 38 E N 2.188 122.213 120.200 -0.291 0.000 2.445 38 E HA 0.485 4.835 4.350 -0.000 0.000 0.273 38 E C -1.890 174.517 176.600 -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 3.988 124.496 120.400 0.181 0.000 2.412 40 K HA 0.235 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 0.276 32.812 32.500 0.059 0.000 0.941 40 K HN 0.577 nan 8.250 nan 0.000 0.474 41 I N 3.631 124.124 120.570 -0.127 0.000 2.919 41 I HA -0.226 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 62.543 61.300 -0.250 0.000 1.424 41 I CB -0.100 37.668 38.000 -0.387 0.000 1.358 41 I HN 1.093 nan 8.210 nan 0.000 0.551 42 G N 3.710 112.431 108.800 -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 0.248 175.107 174.900 -0.068 0.000 0.984 42 G CA 0.245 45.285 45.100 -0.099 0.000 0.633 42 G HN 0.872 nan 8.290 nan 0.000 0.525 43 T N -3.005 111.517 114.554 -0.052 0.000 2.773 43 T HA 0.683 5.033 4.350 -0.000 0.000 0.278 43 T C 0.618 175.276 174.700 -0.070 0.000 1.011 43 T CA 0.817 62.898 62.100 -0.031 0.000 1.014 43 T CB 1.738 70.616 68.868 0.016 0.000 1.293 43 T HN 0.996 nan 8.240 nan 0.000 0.554 44 T N -1.989 112.535 114.554 -0.049 0.000 3.331 44 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 44 T C -0.078 174.730 174.700 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 2.178 122.535 120.200 0.261 0.000 2.156 45 E HA 0.442 4.792 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 -0.914 55.646 56.400 0.267 0.000 0.789 45 E CB 1.533 31.328 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 0.154 0.000 1.046 46 V CA -0.317 62.025 62.300 0.071 0.000 1.066 46 V CB 0.602 32.404 31.823 -0.035 0.000 0.968 46 V HN 0.485 nan 8.190 nan 0.000 0.483 47 I N 4.999 125.633 120.570 0.107 0.000 2.686 47 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 47 I C -2.512 173.736 176.117 0.217 0.000 1.114 47 I CA -2.514 58.900 61.300 0.189 0.000 1.038 47 I CB 2.312 40.392 38.000 0.132 0.000 1.238 47 I HN 0.539 nan 8.210 nan 0.000 0.420 48 P HA 0.115 nan 4.420 nan 0.000 0.265 48 P C -0.002 177.419 177.300 0.202 0.000 1.193 48 P CA 0.383 63.715 63.100 0.387 0.000 0.765 48 P CB 1.195 33.123 31.700 0.380 0.000 0.823 49 G N 1.709 110.554 108.800 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 0.696 175.414 174.900 -0.304 0.000 1.673 49 G CA -0.291 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 -0.341 0.000 2.275 50 L HA 0.312 4.651 4.340 -0.000 0.000 0.215 50 L C 1.812 178.523 176.870 -0.266 0.000 1.119 50 L CA 0.689 55.242 54.840 -0.479 0.000 0.790 50 L CB -0.721 41.142 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 -0.423 51.692 52.037 0.129 0.000 0.874 51 A CB 0.305 19.482 19.000 0.295 0.000 1.153 51 A HN 0.322 nan 8.150 nan 0.000 0.527 52 E N 2.029 122.334 120.200 0.176 0.000 2.072 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 52 E C 0.467 177.182 176.600 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 0.764 nan 8.360 nan 0.000 0.452 53 K N -1.797 118.775 120.400 0.287 0.000 2.579 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.284 53 K C -1.724 175.122 176.600 0.411 0.000 0.990 53 K CA -1.020 55.327 56.287 0.100 0.000 0.880 53 K CB 0.916 33.345 32.500 -0.118 0.000 1.488 53 K HN 0.088 nan 8.250 nan 0.000 0.425 54 W N -0.252 121.122 121.300 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 -0.064 0.000 1.180 54 W CB 1.152 30.415 29.460 -0.328 0.000 1.445 54 W HN 0.606 nan 8.180 nan 0.000 0.573 55 E N 0.702 120.913 120.200 0.017 0.000 2.317 55 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 55 E C -1.460 175.077 176.600 -0.104 0.000 0.885 55 E CA -1.115 55.261 56.400 -0.040 0.000 0.760 55 E CB 2.715 32.399 29.700 -0.027 0.000 1.227 55 E HN 0.379 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 -0.074 175.885 176.094 -0.225 0.000 1.035 56 V CA -0.958 61.137 62.300 -0.342 0.000 0.873 56 V CB 1.706 33.290 31.823 -0.397 0.000 0.992 56 V HN 0.855 nan 8.190 nan 0.000 0.428 57 S N 2.982 118.544 115.700 -0.231 0.000 2.576 57 S HA 0.138 4.608 4.470 -0.000 0.000 0.272 57 S C 0.959 175.497 174.600 -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 1.431 121.593 120.200 -0.064 0.000 2.110 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 58 E C 1.552 178.129 176.600 -0.038 0.000 0.988 58 E CA 1.566 57.940 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 -0.943 119.435 120.400 -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 54.994 54.000 -0.024 0.000 0.889 59 D CB -0.347 40.442 40.800 -0.018 0.000 0.912 59 D HN 0.226 nan 8.370 nan 0.000 0.524 60 G N 1.033 109.798 108.800 -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 0.812 175.703 174.900 -0.016 0.000 0.994 60 G CA 0.584 45.644 45.100 -0.066 0.000 0.698 60 G HN 0.479 nan 8.290 nan 0.000 0.521 61 K N -0.420 119.966 120.400 -0.024 0.000 2.358 61 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 61 K C 0.182 176.815 176.600 0.054 0.000 1.030 61 K CA 0.619 56.922 56.287 0.028 0.000 1.097 61 K CB 0.821 33.327 32.500 0.009 0.000 0.862 61 K HN 0.280 nan 8.250 nan 0.000 0.534 62 T N 0.721 115.266 114.554 -0.016 0.000 2.906 62 T HA 0.328 4.677 4.350 -0.000 0.000 0.302 62 T C -1.333 173.336 174.700 -0.051 0.000 1.002 62 T CA -0.613 61.510 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 1.797 122.154 120.300 0.096 0.000 2.328 63 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 63 Y C 0.914 176.791 175.900 -0.039 0.000 1.008 63 Y CA -0.823 57.295 58.100 0.031 0.000 1.129 63 Y CB 1.393 39.982 38.460 0.215 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 0.054 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 2.170 122.138 119.950 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 -0.994 57.045 58.000 0.065 0.000 0.979 65 F CB 1.279 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 5.089 124.343 119.070 0.306 0.000 2.623 66 H HA 0.323 4.878 4.556 -0.000 0.000 0.299 66 H C -0.184 175.235 175.328 0.151 0.000 1.052 66 H CA -0.459 55.693 56.048 0.174 0.000 1.231 66 H CB 0.872 30.697 29.762 0.105 0.000 1.389 66 H HN 0.417 nan 8.280 nan 0.000 0.469 67 L N 3.735 125.070 121.223 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 -0.108 54.783 54.840 0.086 0.000 0.846 67 L CB 0.361 42.453 42.059 0.056 0.000 1.111 67 L HN 0.490 nan 8.230 nan 0.000 0.475 68 R N 2.498 122.968 120.500 -0.049 0.000 2.531 68 R HA 0.432 4.772 4.340 -0.000 0.000 0.273 68 R C -0.801 175.455 176.300 -0.073 0.000 1.070 68 R CA -0.783 55.275 56.100 -0.070 0.000 1.112 68 R CB 0.962 31.169 30.300 -0.154 0.000 1.049 68 R HN 0.471 nan 8.270 nan 0.000 0.508 69 K N 0.354 120.733 120.400 -0.035 0.000 2.106 69 K HA 0.342 4.662 4.320 -0.000 0.000 0.246 69 K C 0.227 176.818 176.600 -0.015 0.000 0.987 69 K CA -0.239 56.040 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 -0.309 174.606 174.900 0.025 0.000 1.042 70 G CA -0.261 44.853 45.100 0.023 0.000 0.775 70 G HN 0.306 nan 8.290 nan 0.000 0.501 71 V N 0.891 120.792 119.914 -0.022 0.000 2.348 71 V HA 0.356 4.476 4.120 -0.000 0.000 0.270 71 V C 0.766 176.839 176.094 -0.034 0.000 1.037 71 V CA -0.315 61.947 62.300 -0.065 0.000 0.872 71 V CB 1.220 32.870 31.823 -0.289 0.000 1.002 71 V HN 0.368 nan 8.190 nan 0.000 0.464 72 K N 3.851 124.317 120.400 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 56.092 56.287 0.230 0.000 0.929 72 K CB 1.410 34.100 32.500 0.316 0.000 1.021 72 K HN 0.522 nan 8.250 nan 0.000 0.463 73 W N 0.586 122.034 121.300 0.246 0.000 2.509 73 W HA 0.260 4.920 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 0.809 119.885 119.070 0.009 0.000 2.730 74 H HA 0.076 4.631 4.556 -0.000 0.000 0.376 74 H C -0.125 175.253 175.328 0.082 0.000 1.299 74 H CA -0.256 55.669 56.048 -0.204 0.000 1.447 74 H CB 0.654 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 0.589 121.118 120.400 0.215 0.000 2.362 75 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 75 D C -0.722 175.631 176.300 0.088 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 1.122 119.871 118.700 0.082 0.000 2.457 76 N HA 0.185 4.924 4.740 -0.000 0.000 0.290 76 N C 0.639 176.186 175.510 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 0.528 177.175 176.600 0.079 0.000 1.048 77 K CA 1.438 57.758 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 4.424 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 -0.134 56.369 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 0.084 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 4.876 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 40.387 39.000 -0.059 0.000 1.278 79 F HN -0.417 nan 8.300 nan 0.000 0.446 80 K N 7.001 126.853 120.400 -0.914 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 54.012 56.287 -0.657 0.000 0.825 80 K CB 2.166 34.503 32.500 -0.272 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 0.300 177.532 177.300 -0.115 0.000 1.205 81 P CA 0.076 63.016 63.100 -0.266 0.000 0.771 81 P CB 1.181 32.969 31.700 0.146 0.000 0.858 82 T N 0.398 114.919 114.554 -0.054 0.000 3.023 82 T HA 0.117 4.467 4.350 -0.000 0.000 0.249 82 T C 0.870 175.602 174.700 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 -0.761 175.680 176.300 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 0.119 120.454 120.200 0.225 0.000 2.700 84 E HA 0.218 4.567 4.350 -0.000 0.000 0.253 84 E C -0.651 176.158 176.600 0.348 0.000 1.175 84 E CA -1.189 55.376 56.400 0.276 0.000 1.010 84 E CB 0.589 30.377 29.700 0.146 0.000 1.284 84 E HN 0.307 nan 8.360 nan 0.000 0.557 85 L N 2.452 123.821 121.223 0.243 0.000 2.485 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 85 L C -0.590 176.393 176.870 0.189 0.000 1.207 85 L CA 0.428 55.426 54.840 0.263 0.000 0.855 85 L CB -0.080 41.954 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 -0.046 122.837 122.820 0.106 0.000 2.032 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 87 A C 1.225 178.874 177.584 0.107 0.000 1.165 87 A CA 1.810 53.904 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 0.223 120.688 120.400 0.108 0.000 2.178 88 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 88 D C 1.216 177.610 176.300 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 0.471 120.986 120.400 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 54.736 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 1.447 121.503 119.914 0.237 0.000 2.282 90 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 90 V C 2.774 179.031 176.094 0.271 0.000 1.057 90 V CA 1.222 63.671 62.300 0.249 0.000 1.032 90 V CB -0.600 31.341 31.823 0.196 0.000 0.645 90 V HN 0.037 nan 8.190 nan 0.000 0.447 91 V N -0.498 119.522 119.914 0.177 0.000 2.343 91 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 91 V C 2.167 178.367 176.094 0.176 0.000 1.051 91 V CA 2.470 64.852 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 1.673 121.653 119.950 0.049 0.000 2.069 92 F HA -0.211 4.315 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 1.938 59.939 58.000 0.002 0.000 1.214 92 F CB -0.739 38.244 39.000 -0.028 0.000 0.978 92 F HN 0.107 nan 8.300 nan 0.000 0.474 93 S N 0.406 115.937 115.700 -0.281 0.000 2.372 93 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 93 S C 1.883 176.130 174.600 -0.589 0.000 1.044 93 S CA 2.039 59.925 58.200 -0.523 0.000 1.050 93 S CB -0.895 62.102 63.200 -0.338 0.000 0.901 93 S HN 0.425 nan 8.310 nan 0.000 0.447 94 F N 1.055 120.907 119.950 -0.164 0.000 2.335 94 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 94 F C 2.244 177.912 175.800 -0.220 0.000 1.091 94 F CA 0.626 58.573 58.000 -0.089 0.000 1.399 94 F CB -0.413 38.696 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 -0.040 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 1.012 54.964 54.000 -0.081 0.000 0.828 95 D CB -0.072 40.728 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 4.108 4.340 -0.000 0.000 0.246 96 R C 2.102 178.053 176.300 -0.582 0.000 1.146 96 R CA 1.808 57.638 56.100 -0.449 0.000 0.962 96 R CB -0.095 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 -0.833 0.000 0.967 97 Q CA 1.342 56.357 55.803 -1.312 0.000 0.832 97 Q CB -0.046 27.780 28.738 -1.519 0.000 0.899 97 Q HN 0.282 nan 8.270 nan 0.000 0.442 98 K N 0.918 120.922 120.400 -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 0.628 56.786 56.287 -0.215 0.000 0.937 98 K CB 0.087 32.630 32.500 0.073 0.000 0.718 98 K HN -0.025 nan 8.250 nan 0.000 0.438 99 N N 0.456 119.056 118.700 -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 0.167 53.102 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 3.508 126.011 122.820 -0.530 0.000 2.121 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 100 A C 1.629 179.050 177.584 -0.272 0.000 1.154 100 A CA 1.139 52.746 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 -0.257 119.452 119.800 -0.152 0.000 2.398 101 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 101 Q C 0.578 176.577 176.000 -0.002 0.000 0.932 101 Q CA -0.271 55.501 55.803 -0.052 0.000 0.916 101 Q CB -0.000 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 1.644 120.352 118.700 0.012 0.000 2.454 102 N HA -0.034 4.706 4.740 -0.000 0.000 0.260 102 N C -2.028 173.556 175.510 0.123 0.000 1.218 102 N CA -1.088 52.018 53.050 0.092 0.000 0.904 102 N CB 1.153 39.706 38.487 0.110 0.000 1.065 102 N HN -0.143 nan 8.380 nan 0.000 0.462 103 P HA -0.130 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 -2.669 117.714 120.300 0.139 0.000 2.561 104 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 104 Y C 2.510 178.484 175.900 0.122 0.000 1.141 104 Y CA 0.779 58.959 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 1.336 120.500 119.070 0.157 0.000 2.353 105 H HA -0.159 4.397 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 2.257 58.387 56.048 0.137 0.000 1.293 105 H CB 0.232 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 0.329 120.814 120.400 0.141 0.000 2.404 106 K HA 0.114 4.434 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 0.545 nan 8.190 nan 0.000 0.487 108 S N 3.484 119.192 115.700 0.014 0.000 3.635 108 S HA -0.219 4.251 4.470 -0.000 0.000 0.328 108 S C 1.360 175.900 174.600 -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 -0.095 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 1.296 176.067 174.900 -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 -0.446 108.143 108.800 -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 1.332 46.093 45.100 -0.565 0.000 0.922 110 G HN 2.089 nan 8.290 nan 0.000 0.503 111 S N 0.182 115.412 115.700 -0.783 0.000 3.158 111 S HA 0.525 4.995 4.470 -0.000 0.000 0.215 111 S C 0.469 174.705 174.600 -0.606 0.000 1.359 111 S CA -0.706 57.186 58.200 -0.513 0.000 0.974 111 S CB -0.208 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 2.389 122.629 120.300 -0.101 0.000 2.724 112 Y HA 0.215 4.764 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 -0.568 57.511 58.100 -0.034 0.000 1.902 112 Y CB -0.408 38.020 38.460 -0.054 0.000 1.981 112 Y HN 0.629 nan 8.280 nan 0.000 0.428 113 E N 0.739 120.970 120.200 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 2.015 58.437 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 -0.579 119.724 120.300 0.005 0.000 2.114 114 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 114 Y C 2.147 177.884 175.900 -0.273 0.000 1.143 114 Y CA 1.838 59.839 58.100 -0.164 0.000 1.135 114 Y CB -0.625 37.635 38.460 -0.334 0.000 0.980 114 Y HN 0.178 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 -0.337 4.190 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 2.358 60.303 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 -0.527 119.862 120.200 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 1.259 57.781 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 0.790 45.860 45.100 -0.051 0.000 0.760 117 G HN 0.185 nan 8.290 nan 0.000 0.557 118 M N 0.497 120.056 119.600 -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 0.278 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 -0.054 0.000 2.198 119 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 119 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 119 G C 0.650 175.495 174.900 -0.091 0.000 1.025 119 G CA 0.012 45.091 45.100 -0.036 0.000 0.769 119 G HN 0.487 nan 8.290 nan 0.000 0.507 120 L N -0.657 120.412 121.223 -0.257 0.000 2.131 120 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 120 L C 0.385 177.155 176.870 -0.167 0.000 1.092 120 L CA 1.750 56.330 54.840 -0.433 0.000 0.759 120 L CB -1.163 40.145 42.059 -1.252 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 1.439 178.813 177.300 0.122 0.000 1.148 121 P CA 1.340 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 -0.903 119.332 120.200 0.059 0.000 2.190 122 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 122 E C 1.770 178.377 176.600 0.012 0.000 0.978 122 E CA 0.296 56.717 56.400 0.034 0.000 0.839 122 E CB -0.270 29.442 29.700 0.021 0.000 0.787 122 E HN 0.108 nan 8.360 nan 0.000 0.473 123 L N 1.242 122.457 121.223 -0.013 0.000 2.023 123 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 123 L C 0.994 177.832 176.870 -0.053 0.000 1.073 123 L CA 0.885 55.695 54.840 -0.050 0.000 0.745 123 L CB -0.076 41.934 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 -0.079 4.090 4.170 -0.000 0.000 0.287 124 I C 1.481 177.646 176.117 0.081 0.000 1.079 124 I CA -0.027 61.308 61.300 0.059 0.000 1.387 124 I CB 1.466 39.591 38.000 0.209 0.000 1.404 124 I HN 0.125 nan 8.210 nan 0.000 0.522 125 S N 5.638 121.370 115.700 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 58.745 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 -0.744 119.490 120.200 0.058 0.000 2.388 126 E HA 0.449 4.799 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 55.423 56.400 0.034 0.000 0.806 126 E CB 1.505 31.214 29.700 0.015 0.000 1.246 126 E HN -0.036 nan 8.360 nan 0.000 0.443 127 V N 2.485 122.362 119.914 -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 0.464 32.134 31.823 -0.255 0.000 1.090 127 V HN 0.543 nan 8.190 nan 0.000 0.459 128 K N 2.696 123.005 120.400 -0.151 0.000 2.168 128 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 128 K C 0.157 176.707 176.600 -0.083 0.000 1.010 128 K CA -0.435 55.803 56.287 -0.082 0.000 0.929 128 K CB 1.112 33.583 32.500 -0.048 0.000 0.998 128 K HN 0.459 nan 8.250 nan 0.000 0.479 129 K N 2.730 123.108 120.400 -0.036 0.000 2.473 129 K HA 0.127 4.447 4.320 -0.000 0.000 0.246 129 K C 0.361 176.960 176.600 -0.001 0.000 1.011 129 K CA -0.296 55.983 56.287 -0.014 0.000 0.984 129 K CB 0.873 33.378 32.500 0.007 0.000 1.250 129 K HN 0.341 nan 8.250 nan 0.000 0.454 130 V N 2.381 122.294 119.914 -0.001 0.000 2.307 130 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 130 V C 0.476 176.583 176.094 0.022 0.000 1.045 130 V CA 1.897 64.201 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 -4.090 116.328 120.400 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 0.353 41.181 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 1.547 55.583 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 -1.143 174.431 175.510 0.107 0.000 1.254 133 N CA -0.068 53.036 53.050 0.089 0.000 0.879 133 N CB 1.505 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 2.066 70.944 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 0.648 4.768 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 33.893 31.823 0.015 0.000 1.019 135 V HN 0.838 nan 8.190 nan 0.000 0.445 136 Q N 1.847 121.603 119.800 -0.073 0.000 2.285 136 Q HA 0.553 4.893 4.340 -0.000 0.000 0.269 136 Q C -2.050 173.892 176.000 -0.097 0.000 1.030 136 Q CA -0.469 55.335 55.803 0.002 0.000 0.788 136 Q CB 1.837 30.573 28.738 -0.004 0.000 1.266 136 Q HN 0.626 nan 8.270 nan 0.000 0.438 137 F N 2.649 122.704 119.950 0.175 0.000 2.404 137 F HA 0.445 4.972 4.527 -0.000 0.000 0.354 137 F C -0.367 175.491 175.800 0.097 0.000 1.122 137 F CA -0.671 57.411 58.000 0.138 0.000 1.080 137 F CB 1.627 40.774 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 4.482 4.120 -0.000 0.000 0.278 138 V C 0.029 176.153 176.094 0.051 0.000 1.017 138 V CA -0.731 61.627 62.300 0.097 0.000 0.823 138 V CB 0.936 32.789 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 1.272 43.220 42.059 -0.185 0.000 1.191 139 L HN 0.737 nan 8.230 nan 0.000 0.459 140 T N -1.849 112.684 114.554 -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 -0.076 68.786 68.868 -0.010 0.000 0.930 140 T HN 0.759 nan 8.240 nan 0.000 0.508 141 R N -0.599 119.887 120.500 -0.024 0.000 2.712 141 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 141 R C -3.495 172.801 176.300 -0.007 0.000 1.032 141 R CA -1.986 54.108 56.100 -0.011 0.000 0.874 141 R CB -0.048 30.247 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 0.047 63.183 63.100 0.060 0.000 0.776 142 P CB 1.036 32.775 31.700 0.066 0.000 0.888 143 E N 1.842 122.097 120.200 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 0.060 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 -0.491 177.253 177.584 0.266 0.000 1.203 144 A CA 1.531 53.711 52.037 0.239 0.000 0.638 144 A CB -1.140 18.005 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 0.787 178.196 177.300 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 2.061 177.701 175.800 -0.267 0.000 1.104 146 F CA 1.213 59.093 58.000 -0.200 0.000 1.232 146 F CB -0.762 37.975 39.000 -0.439 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 -0.202 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 2.276 56.943 54.840 -0.289 0.000 0.755 147 L CB -1.795 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 -0.370 122.375 122.820 -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 1.900 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 0.135 120.457 120.400 -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 1.308 55.243 54.000 -0.108 0.000 0.849 149 D CB -0.432 40.321 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 0.645 55.042 54.840 -0.737 0.000 0.807 150 L CB -0.267 41.208 42.059 -0.973 0.000 0.927 150 L HN -0.022 nan 8.230 nan 0.000 0.447 151 A N -0.853 121.617 122.820 -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 51.689 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 0.126 119.528 119.600 -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 -0.190 54.962 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 1.345 121.476 120.400 -0.447 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 1.703 55.356 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 -0.415 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 0.490 58.356 58.000 -0.223 0.000 1.375 154 F CB -0.517 38.423 39.000 -0.099 0.000 1.045 154 F HN -0.151 nan 8.300 nan 0.000 0.516 155 A N 0.435 122.527 122.820 -1.214 0.000 2.310 155 A HA 0.264 4.584 4.320 -0.000 0.000 0.230 155 A C 0.916 178.175 177.584 -0.542 0.000 1.294 155 A CA -0.135 51.352 52.037 -0.918 0.000 0.898 155 A CB -1.210 17.257 19.000 -0.888 0.000 0.917 155 A HN 0.285 nan 8.150 nan 0.000 0.491 156 S N 0.100 115.524 115.700 -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 57.957 58.200 -0.314 0.000 1.054 156 S CB 0.357 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 3.702 124.219 120.570 -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 0.280 0.000 1.036 157 I CA 0.373 61.704 61.300 0.051 0.000 1.336 157 I CB 0.238 38.314 38.000 0.126 0.000 1.407 157 I HN 0.450 nan 8.210 nan 0.000 0.497 158 L N 4.193 125.544 121.223 0.212 0.000 2.387 158 L HA 0.457 4.797 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 -0.755 54.260 54.840 0.292 0.000 0.801 158 L CB 1.379 43.500 42.059 0.104 0.000 1.223 158 L HN 0.511 nan 8.230 nan 0.000 0.456 159 S N 0.360 115.925 115.700 -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 -0.467 0.000 1.170 159 S CA -0.609 57.103 58.200 -0.813 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 4.765 124.939 120.400 -0.375 0.000 2.097 160 K HA -0.104 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 2.216 58.158 56.287 -0.575 0.000 0.933 160 K CB -0.381 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 -1.059 118.953 120.200 -0.313 0.000 2.017 161 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 161 E C 1.871 178.384 176.600 -0.144 0.000 0.997 161 E CA 1.223 57.543 56.400 -0.133 0.000 0.804 161 E CB -0.427 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 0.960 120.897 120.300 -0.606 0.000 2.207 162 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 162 Y C 1.963 177.550 175.900 -0.522 0.000 1.156 162 Y CA 1.418 58.905 58.100 -1.022 0.000 1.182 162 Y CB -0.862 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 2.054 179.514 177.584 -0.207 0.000 1.186 163 A CA 2.001 53.693 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 0.479 nan 8.150 nan 0.000 0.443 164 D N -0.018 120.249 120.400 -0.222 0.000 2.117 164 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 164 D C 2.299 178.578 176.300 -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 1.256 124.066 122.820 -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 1.958 54.037 52.037 0.070 0.000 0.629 165 A CB -0.517 18.636 19.000 0.254 0.000 0.830 165 A HN 0.112 nan 8.150 nan 0.000 0.446 166 M N -1.389 118.153 119.600 -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 1.028 56.280 55.300 -0.080 0.000 1.099 166 M CB -1.257 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 0.416 120.010 119.600 -0.009 0.000 2.099 167 M HA -0.161 4.319 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 1.726 56.990 55.300 -0.061 0.000 1.124 167 M CB -0.664 31.902 32.600 -0.055 0.000 1.353 167 M HN 0.234 nan 8.290 nan 0.000 0.410 168 K N -0.429 119.961 120.400 -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 57.652 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 0.592 123.420 122.820 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 1.091 53.141 52.037 0.022 0.000 0.725 169 A CB -0.735 18.290 19.000 0.042 0.000 0.784 169 A HN 0.473 nan 8.150 nan 0.000 0.472 170 G N -1.297 107.497 108.800 -0.010 0.000 2.153 170 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 170 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 170 G C 0.370 175.261 174.900 -0.014 0.000 0.994 170 G CA 0.962 46.051 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 4.946 4.350 -0.000 0.000 0.252 171 T C -1.015 173.692 174.700 0.011 0.000 1.382 171 T CA -0.495 61.609 62.100 0.007 0.000 1.584 171 T CB 2.122 71.007 68.868 0.027 0.000 0.892 171 T HN 0.114 nan 8.240 nan 0.000 0.671 172 P HA -0.135 nan 4.420 nan 0.000 0.219 172 P C 0.972 178.386 177.300 0.189 0.000 1.146 172 P CA 1.222 64.385 63.100 0.106 0.000 0.808 172 P CB 0.369 31.975 31.700 -0.156 0.000 0.779 173 E N 0.971 121.234 120.200 0.104 0.000 2.160 173 E HA -0.175 4.174 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 1.283 57.750 56.400 0.112 0.000 0.810 173 E CB -0.782 28.969 29.700 0.086 0.000 0.742 173 E HN 0.367 nan 8.360 nan 0.000 0.466 174 K N 0.160 120.605 120.400 0.075 0.000 2.281 174 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 174 K C 1.965 178.603 176.600 0.064 0.000 1.046 174 K CA 0.795 57.133 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 1.424 122.595 121.223 -0.087 0.000 2.083 175 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 175 L C 1.195 178.127 176.870 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 -1.261 119.218 120.400 0.132 0.000 2.305 176 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 176 D C 2.017 178.490 176.300 0.290 0.000 0.974 176 D CA 0.771 54.892 54.000 0.201 0.000 0.871 176 D CB 0.369 41.264 40.800 0.159 0.000 0.947 176 D HN 0.312 nan 8.370 nan 0.000 0.516 177 L N 0.275 121.652 121.223 0.257 0.000 2.357 177 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 177 L C 0.290 177.308 176.870 0.248 0.000 1.075 177 L CA 0.670 55.687 54.840 0.296 0.000 0.830 177 L CB 0.102 42.299 42.059 0.230 0.000 0.996 177 L HN -0.159 nan 8.230 nan 0.000 0.467 178 N N 1.288 120.114 118.700 0.209 0.000 2.800 178 N HA 0.261 5.001 4.740 -0.000 0.000 0.240 178 N C -2.583 173.039 175.510 0.187 0.000 1.096 178 N CA -1.292 51.838 53.050 0.134 0.000 0.877 178 N CB 0.957 39.544 38.487 0.166 0.000 1.138 178 N HN 0.029 nan 8.380 nan 0.000 0.509 179 P HA 0.169 nan 4.420 nan 0.000 0.267 179 P C -0.445 176.875 177.300 0.033 0.000 1.205 179 P CA -0.179 63.018 63.100 0.162 0.000 0.765 179 P CB 0.984 32.765 31.700 0.135 0.000 0.828 180 I N 3.319 123.914 120.570 0.041 0.000 2.439 180 I HA 0.540 4.710 4.170 -0.000 0.000 0.283 180 I C 0.698 176.833 176.117 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 -0.419 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 0.542 4.502 3.960 -0.000 0.000 0.272 181 G HA3 0.542 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 1.204 175.956 174.700 0.086 0.000 1.019 182 T CA 0.727 62.570 62.100 -0.427 0.000 0.921 182 T CB 0.146 68.728 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 0.028 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 -0.900 173.987 174.900 -0.020 0.000 1.219 183 G CA -0.953 44.235 45.100 0.147 0.000 0.866 183 G HN 0.107 nan 8.290 nan 0.000 0.572 184 P HA -0.065 nan 4.420 nan 0.000 0.219 184 P C 0.029 176.918 177.300 -0.685 0.000 1.146 184 P CA 1.139 63.533 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 -0.000 119.823 119.950 -0.211 0.000 2.575 185 F HA 0.451 4.978 4.527 -0.000 0.000 0.330 185 F C 0.647 176.246 175.800 -0.336 0.000 1.056 185 F CA -0.786 57.102 58.000 -0.187 0.000 0.964 185 F CB 1.494 40.359 39.000 -0.225 0.000 1.258 185 F HN -0.226 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 54.693 55.803 -0.408 0.000 0.788 186 Q CB 2.320 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 -0.079 4.261 4.340 -0.000 0.000 0.274 187 L C 0.820 177.591 176.870 -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 42.886 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 30.729 28.738 -0.062 0.000 1.390 189 Q HN 0.235 nan 8.270 nan 0.000 0.401 190 Y N 2.548 122.771 120.300 -0.128 0.000 2.329 190 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 190 Y C -1.581 174.319 175.900 -0.001 0.000 0.992 190 Y CA -0.450 57.613 58.100 -0.062 0.000 1.151 190 Y CB 1.765 40.226 38.460 0.003 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 29.786 28.738 -0.189 0.000 1.220 191 Q HN 0.499 nan 8.270 nan 0.000 0.474 192 K N 2.843 122.767 120.400 -0.792 0.000 2.513 192 K HA -0.173 4.147 4.320 -0.000 0.000 0.275 192 K C -0.123 176.380 176.600 -0.162 0.000 1.025 192 K CA 0.766 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 0.561 120.975 120.400 0.023 0.000 2.882 193 D HA -0.251 4.389 4.640 -0.000 0.000 0.229 193 D C 0.258 176.579 176.300 0.035 0.000 1.167 193 D CA 1.315 55.356 54.000 0.068 0.000 0.759 193 D CB -0.793 40.032 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 0.027 174.662 174.600 0.058 0.000 1.049 194 S CA 0.075 58.285 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 0.209 120.745 120.500 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 -0.458 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 2.038 122.697 120.570 0.148 0.000 2.466 196 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 196 I C -0.447 175.530 176.117 -0.232 0.000 1.026 196 I CA -0.846 60.446 61.300 -0.014 0.000 1.078 196 I CB 2.139 40.080 38.000 -0.099 0.000 1.249 196 I HN 0.352 nan 8.210 nan 0.000 0.429 197 R N 5.499 125.786 120.500 -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 1.976 32.204 30.300 -0.121 0.000 1.159 197 R HN 0.429 nan 8.270 nan 0.000 0.446 198 Y N 0.776 121.013 120.300 -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 39.975 38.460 -0.221 0.000 1.245 198 Y HN 0.105 nan 8.280 nan 0.000 0.461 199 K N 1.233 121.778 120.400 0.241 0.000 2.203 199 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 199 K C -0.603 176.185 176.600 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 2.307 125.277 122.820 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 51.913 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 2.379 122.204 119.950 -0.208 0.000 2.445 201 F HA 0.196 4.723 4.527 -0.000 0.000 0.359 201 F C 0.865 176.649 175.800 -0.028 0.000 1.101 201 F CA -1.099 56.847 58.000 -0.091 0.000 1.177 201 F CB 0.582 39.558 39.000 -0.040 0.000 1.110 201 F HN 0.755 nan 8.300 nan 0.000 0.522 202 D N 3.617 123.844 120.400 -0.289 0.000 2.149 202 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 202 D C 1.787 177.769 176.300 -0.529 0.000 0.972 202 D CA 1.214 55.024 54.000 -0.317 0.000 0.835 202 D CB 0.004 40.696 40.800 -0.179 0.000 0.966 202 D HN 0.755 nan 8.370 nan 0.000 0.476 203 G N 0.086 108.202 108.800 -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 0.198 174.717 174.900 -0.635 0.000 1.197 203 G CA -0.427 44.151 45.100 -0.870 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 0.038 4.588 4.550 -0.000 0.000 0.333 204 Y C 1.578 177.431 175.900 -0.077 0.000 1.225 204 Y CA -1.550 56.523 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 4.917 125.935 121.300 -0.469 0.000 2.425 205 W HA 0.114 4.774 4.660 -0.000 0.000 0.277 205 W C 0.343 176.507 176.519 -0.592 0.000 1.231 205 W CA 0.670 57.739 57.345 -0.460 0.000 1.248 205 W CB -1.110 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 1.148 108.713 108.800 -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 -0.579 43.701 45.100 -1.366 0.000 1.039 206 G HN -0.079 nan 8.290 nan 0.000 0.576 207 T N 1.816 116.219 114.554 -0.251 0.000 2.751 207 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 207 T C -0.069 174.655 174.700 0.041 0.000 0.919 207 T CA -0.241 61.817 62.100 -0.071 0.000 1.136 207 T CB 0.422 69.255 68.868 -0.059 0.000 0.875 207 T HN 0.447 nan 8.240 nan 0.000 0.532 208 K N 4.528 124.938 120.400 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 -1.724 54.544 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 -0.236 62.771 63.100 -0.154 0.000 0.776 209 P CB 0.857 32.328 31.700 -0.381 0.000 0.881 210 Q N 0.862 120.676 119.800 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 0.451 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 0.443 nan 8.270 nan 0.000 0.506 211 I N 1.683 122.329 120.570 0.127 0.000 2.325 211 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 211 I C 0.430 176.659 176.117 0.186 0.000 1.019 211 I CA -0.106 61.297 61.300 0.172 0.000 1.302 211 I CB 1.197 39.359 38.000 0.270 0.000 1.401 211 I HN -0.017 nan 8.210 nan 0.000 0.485 212 D N 3.720 124.197 120.400 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 -1.024 173.731 174.700 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 -1.289 175.646 176.870 0.110 0.000 1.013 214 L CA -0.533 54.282 54.840 -0.042 0.000 0.816 214 L CB 1.377 43.170 42.059 -0.443 0.000 1.236 214 L HN 0.494 nan 8.230 nan 0.000 0.419 215 V N 5.197 125.198 119.914 0.145 0.000 2.531 215 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 215 V C -0.869 175.474 176.094 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 2.350 122.377 119.950 0.129 0.000 2.385 216 F HA 0.487 5.014 4.527 -0.000 0.000 0.360 216 F C 0.765 176.606 175.800 0.070 0.000 1.122 216 F CA -0.681 57.423 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 5.543 121.310 115.700 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 0.406 61.719 61.300 0.021 0.000 1.364 218 I CB -0.001 38.054 38.000 0.091 0.000 1.435 218 I HN 0.465 nan 8.210 nan 0.000 0.551 219 T N 8.251 122.750 114.554 -0.091 0.000 3.060 219 T HA 0.225 4.575 4.350 -0.000 0.000 0.367 219 T C -1.426 173.214 174.700 -0.101 0.000 1.229 219 T CA -1.016 61.028 62.100 -0.093 0.000 1.104 219 T CB 1.248 70.047 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 0.645 63.693 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 42.013 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 2.304 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 -0.460 115.235 115.700 -0.009 0.000 2.383 223 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 223 S C 1.717 176.332 174.600 0.024 0.000 1.026 223 S CA 1.396 59.614 58.200 0.030 0.000 0.981 223 S CB -0.915 62.286 63.200 0.002 0.000 0.818 223 S HN 0.280 nan 8.310 nan 0.000 0.472 224 V N 2.417 122.321 119.914 -0.017 0.000 2.427 224 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 224 V C 2.901 178.975 176.094 -0.033 0.000 1.051 224 V CA 1.699 63.977 62.300 -0.035 0.000 1.048 224 V CB -0.804 30.989 31.823 -0.049 0.000 0.666 224 V HN 0.436 nan 8.190 nan 0.000 0.456 225 R N -0.958 119.522 120.500 -0.033 0.000 2.083 225 R HA -0.217 4.123 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 2.099 58.170 56.100 -0.049 0.000 0.951 225 R CB -0.608 29.637 30.300 -0.093 0.000 0.851 225 R HN 0.545 nan 8.270 nan 0.000 0.434 226 Y N 1.432 121.676 120.300 -0.094 0.000 2.181 226 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 226 Y C 2.243 178.100 175.900 -0.072 0.000 1.146 226 Y CA 0.831 58.882 58.100 -0.081 0.000 1.164 226 Y CB -0.835 37.582 38.460 -0.073 0.000 0.982 226 Y HN 0.060 nan 8.280 nan 0.000 0.515 227 A N 0.547 123.308 122.820 -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 2.436 54.359 52.037 -0.190 0.000 0.629 227 A CB -0.777 18.151 19.000 -0.119 0.000 0.830 227 A HN 0.500 nan 8.150 nan 0.000 0.446 228 K N -0.675 119.675 120.400 -0.084 0.000 2.152 228 K HA -0.059 4.261 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 1.190 57.434 56.287 -0.072 0.000 0.933 228 K CB -0.347 32.112 32.500 -0.069 0.000 0.721 228 K HN 0.492 nan 8.250 nan 0.000 0.447 229 L N 1.176 122.378 121.223 -0.034 0.000 2.017 229 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 229 L C 2.448 179.302 176.870 -0.025 0.000 1.073 229 L CA 1.545 56.384 54.840 -0.002 0.000 0.745 229 L CB -0.237 41.883 42.059 0.102 0.000 0.894 229 L HN 0.336 nan 8.230 nan 0.000 0.432 230 Q N -0.269 119.479 119.800 -0.088 0.000 2.050 230 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 230 Q C 1.701 177.650 176.000 -0.086 0.000 0.980 230 Q CA 1.443 57.175 55.803 -0.118 0.000 0.840 230 Q CB -0.088 28.499 28.738 -0.252 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 -0.023 4.297 4.320 -0.000 0.000 0.193 231 K C 0.251 176.820 176.600 -0.051 0.000 1.026 231 K CA 0.025 56.271 56.287 -0.068 0.000 1.063 231 K CB -0.278 32.179 32.500 -0.071 0.000 0.839 231 K HN 0.301 nan 8.250 nan 0.000 0.505 232 N N 1.698 120.371 118.700 -0.046 0.000 2.693 232 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 232 N C 0.012 175.498 175.510 -0.039 0.000 1.119 232 N CA 0.585 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 0.039 176.608 176.600 -0.051 0.000 1.028 233 E CA 0.450 56.823 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 -0.083 118.482 118.600 -0.057 0.000 2.686 234 c HA 0.210 4.779 4.570 -0.000 0.000 0.318 234 c C 0.554 174.606 174.090 -0.062 0.000 1.160 234 c CA -0.667 55.619 56.329 -0.072 0.000 1.396 234 c CB 1.747 44.199 42.510 -0.096 0.000 1.924 234 c HN 0.244 nan 8.230 nan 0.000 0.471 235 Q N 0.900 120.658 119.800 -0.070 0.000 2.391 235 Q HA 0.313 4.652 4.340 -0.000 0.000 0.211 235 Q C -0.087 175.873 176.000 -0.067 0.000 0.908 235 Q CA 0.786 56.553 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 1.103 120.982 119.914 -0.058 0.000 2.841 236 V HA 0.630 4.750 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 1.960 33.830 31.823 0.078 0.000 1.014 236 V HN 0.300 nan 8.190 nan 0.000 0.425 237 M N 3.804 123.355 119.600 -0.082 0.000 2.470 237 M HA 0.851 5.331 4.480 -0.000 0.000 0.285 237 M C -3.277 172.890 176.300 -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 35.704 32.600 -0.197 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 -1.360 175.640 177.300 -0.499 0.000 1.300 238 P CA -0.178 62.569 63.100 -0.588 0.000 0.910 238 P CB 0.652 31.671 31.700 -1.135 0.000 1.256 239 Y N -2.535 117.784 120.300 0.032 0.000 2.983 239 Y HA -0.149 4.401 4.550 -0.000 0.000 0.185 239 Y C -1.784 174.084 175.900 -0.054 0.000 1.476 239 Y CA -0.626 57.467 58.100 -0.012 0.000 0.866 239 Y CB -3.136 35.278 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 0.398 177.656 177.300 -0.069 0.000 1.218 240 P CA -0.237 62.821 63.100 -0.071 0.000 0.780 240 P CB 0.926 32.546 31.700 -0.134 0.000 0.901 241 N N 3.181 121.816 118.700 -0.107 0.000 2.447 241 N HA 0.009 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 -1.332 51.658 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 1.734 64.764 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 -0.021 122.738 122.820 -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 2.164 54.150 52.037 -0.085 0.000 0.627 243 A CB -1.473 17.492 19.000 -0.059 0.000 0.818 243 A HN 0.122 nan 8.150 nan 0.000 0.445 244 D N 0.076 120.395 120.400 -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 54.228 54.000 -0.192 0.000 0.894 244 D CB -0.221 40.405 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 -0.248 0.000 1.070 245 I CA 0.906 61.983 61.300 -0.372 0.000 1.327 245 I CB -1.411 36.276 38.000 -0.522 0.000 1.034 245 I HN -0.053 nan 8.210 nan 0.000 0.405 246 A N 1.412 124.129 122.820 -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 2.625 54.603 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 1.958 58.070 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 0.751 120.298 119.600 -0.089 0.000 2.144 248 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 248 M C 2.106 178.379 176.300 -0.045 0.000 1.067 248 M CA 1.622 56.861 55.300 -0.102 0.000 1.095 248 M CB -0.224 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 -0.142 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 32.032 32.500 -0.031 0.000 0.714 249 K HN 0.450 nan 8.250 nan 0.000 0.438 250 Q N 1.146 120.946 119.800 0.000 0.000 2.124 250 Q HA -0.107 4.232 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 56.508 55.803 0.012 0.000 0.850 250 Q CB -0.602 28.144 28.738 0.012 0.000 0.901 250 Q HN 0.277 nan 8.270 nan 0.000 0.429 251 D N 1.071 121.494 120.400 0.038 0.000 2.434 251 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 251 D C 0.412 176.733 176.300 0.035 0.000 1.185 251 D CA 0.204 54.233 54.000 0.050 0.000 0.886 251 D CB 0.889 41.748 40.800 0.098 0.000 1.148 251 D HN -0.166 nan 8.370 nan 0.000 0.483 252 K N 1.038 121.453 120.400 0.026 0.000 2.296 252 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 252 K C 1.848 178.461 176.600 0.022 0.000 1.048 252 K CA 0.599 56.899 56.287 0.021 0.000 0.966 252 K CB 0.118 32.627 32.500 0.015 0.000 0.754 252 K HN 0.375 nan 8.250 nan 0.000 0.466 253 S N -0.229 115.484 115.700 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 -0.011 58.201 58.200 0.019 0.000 0.918 253 S CB 0.028 63.235 63.200 0.011 0.000 0.772 253 S HN -0.063 nan 8.310 nan 0.000 0.531 254 I N 3.197 123.789 120.570 0.037 0.000 2.378 254 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 254 I C -0.478 175.656 176.117 0.029 0.000 0.992 254 I CA -0.758 60.565 61.300 0.038 0.000 1.154 254 I CB 1.316 39.355 38.000 0.064 0.000 1.315 254 I HN 0.139 nan 8.210 nan 0.000 0.448 255 N N 7.306 126.021 118.700 0.025 0.000 2.678 255 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 255 N C -0.844 174.689 175.510 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 4.766 126.014 121.223 0.042 0.000 2.433 256 L HA 0.252 4.591 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 -0.355 41.726 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 0.143 176.536 176.300 0.154 0.000 1.233 257 M CA -0.003 55.380 55.300 0.139 0.000 1.114 257 M CB 1.400 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 4.691 124.948 120.200 0.096 0.000 2.343 258 E HA 0.804 5.153 4.350 -0.000 0.000 0.270 258 E C -1.648 174.897 176.600 -0.091 0.000 0.895 258 E CA -0.945 55.432 56.400 -0.038 0.000 0.767 258 E CB 3.015 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 3.119 122.606 119.600 -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 -1.806 53.418 55.300 -0.125 0.000 0.933 259 M CB 2.634 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 0.610 32.260 31.700 -0.084 0.000 0.864 261 G N 1.942 110.710 108.800 -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 -0.653 174.252 174.900 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 1.520 122.780 121.223 0.062 0.000 2.892 262 L HA 0.393 4.733 4.340 -0.000 0.000 0.251 262 L C -0.379 176.648 176.870 0.262 0.000 1.339 262 L CA -0.731 54.167 54.840 0.097 0.000 0.900 262 L CB -0.522 41.593 42.059 0.093 0.000 1.246 262 L HN 0.703 nan 8.230 nan 0.000 0.524 263 N N -0.406 118.457 118.700 0.271 0.000 2.697 263 N HA 0.805 5.544 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 0.358 0.000 1.523 263 N HN -0.148 nan 8.380 nan 0.000 0.518 264 V N -2.464 117.721 119.914 0.452 0.000 3.147 264 V HA 0.942 5.061 4.120 -0.000 0.000 0.306 264 V C -0.089 176.088 176.094 0.138 0.000 1.209 264 V CA -0.893 61.622 62.300 0.358 0.000 1.023 264 V CB 1.796 33.886 31.823 0.444 0.000 1.059 264 V HN 1.048 nan 8.190 nan 0.000 0.435 265 G N 1.299 110.174 108.800 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 44.563 45.100 0.043 0.000 1.005 265 G HN 1.228 nan 8.290 nan 0.000 0.509 266 Y N 0.111 120.409 120.300 -0.004 0.000 2.689 266 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 266 Y C -1.836 174.046 175.900 -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 2.051 123.355 121.223 0.135 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 1.536 43.549 42.059 -0.077 0.000 1.217 267 L HN 0.743 nan 8.230 nan 0.000 0.420 268 S N 4.117 119.839 115.700 0.036 0.000 2.513 268 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 268 S C -0.980 173.621 174.600 0.002 0.000 1.254 268 S CA -0.159 58.060 58.200 0.032 0.000 1.053 268 S CB 0.308 63.583 63.200 0.124 0.000 0.958 268 S HN 0.363 nan 8.310 nan 0.000 0.491 269 Y N 2.516 122.892 120.300 0.125 0.000 2.350 269 Y HA 0.255 4.805 4.550 -0.000 0.000 0.340 269 Y C 0.826 176.782 175.900 0.094 0.000 1.006 269 Y CA -1.392 56.766 58.100 0.097 0.000 1.166 269 Y CB 0.294 38.767 38.460 0.022 0.000 1.168 269 Y HN 0.520 nan 8.280 nan 0.000 0.502 270 N N 3.430 122.279 118.700 0.248 0.000 2.498 270 N HA -0.048 4.691 4.740 -0.000 0.000 0.277 270 N C 0.868 176.415 175.510 0.061 0.000 1.208 270 N CA 0.401 53.513 53.050 0.103 0.000 1.029 270 N CB 0.493 38.880 38.487 -0.167 0.000 1.403 270 N HN 0.650 nan 8.380 nan 0.000 0.500 271 V N 3.053 123.033 119.914 0.110 0.000 3.099 271 V HA -0.216 3.904 4.120 -0.000 0.000 0.269 271 V C 1.489 177.606 176.094 0.040 0.000 1.150 271 V CA 1.867 64.223 62.300 0.094 0.000 1.165 271 V CB -0.462 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 -1.172 118.630 119.800 0.003 0.000 2.155 272 Q HA 0.284 4.624 4.340 -0.000 0.000 0.273 272 Q C -0.206 175.760 176.000 -0.057 0.000 0.857 272 Q CA -0.312 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 2.436 122.795 120.400 -0.068 0.000 2.592 273 K HA 0.188 4.508 4.320 -0.000 0.000 0.212 273 K C -0.766 175.776 176.600 -0.098 0.000 1.013 273 K CA -0.433 55.803 56.287 -0.084 0.000 1.034 273 K CB 1.561 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 1.727 122.063 120.400 -0.106 0.000 2.559 274 K HA -0.005 4.315 4.320 -0.000 0.000 0.279 274 K C -1.414 175.055 176.600 -0.218 0.000 0.967 274 K CA -0.296 55.900 56.287 -0.153 0.000 1.000 274 K CB 0.261 32.684 32.500 -0.129 0.000 0.890 274 K HN 0.111 nan 8.250 nan 0.000 0.501 275 P HA 0.008 nan 4.420 nan 0.000 0.255 275 P C 0.424 177.522 177.300 -0.336 0.000 1.301 275 P CA 0.421 63.281 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 0.817 121.881 121.223 -0.265 0.000 2.549 276 L HA -0.097 4.243 4.340 -0.000 0.000 0.229 276 L C 1.888 178.671 176.870 -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 -1.427 118.900 120.400 -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 0.275 54.235 54.000 -0.066 0.000 0.890 277 D CB -0.177 40.590 40.800 -0.054 0.000 0.906 277 D HN 0.121 nan 8.370 nan 0.000 0.530 278 D N 0.555 120.884 120.400 -0.119 0.000 2.317 278 D HA 0.085 4.724 4.640 -0.000 0.000 0.234 278 D C 1.542 177.768 176.300 -0.122 0.000 1.112 278 D CA -0.541 53.394 54.000 -0.108 0.000 0.840 278 D CB 2.019 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 5.184 125.047 119.914 -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 1.825 64.068 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 2.037 178.586 176.600 -0.084 0.000 1.048 280 K CA 1.732 57.990 56.287 -0.047 0.000 0.926 280 K CB -0.506 31.975 32.500 -0.031 0.000 0.713 280 K HN 0.391 nan 8.250 nan 0.000 0.444 281 V N 1.217 121.050 119.914 -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 1.617 63.812 62.300 -0.176 0.000 1.035 281 V CB -0.488 31.190 31.823 -0.241 0.000 0.658 281 V HN 0.277 nan 8.190 nan 0.000 0.452 282 R N -0.201 120.074 120.500 -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 1.724 57.452 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 0.031 119.663 119.800 -0.281 0.000 2.084 283 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 283 Q C 2.247 178.188 176.000 -0.099 0.000 0.978 283 Q CA 1.456 57.083 55.803 -0.294 0.000 0.844 283 Q CB -0.156 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 1.196 124.010 122.820 -0.009 0.000 1.883 284 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 284 A C 2.089 179.712 177.584 0.064 0.000 1.186 284 A CA 1.219 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 0.388 0.000 1.089 285 L CA 1.732 56.598 54.840 0.043 0.000 0.757 285 L CB -0.868 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 0.059 0.000 1.040 286 T CA 1.229 63.350 62.100 0.035 0.000 1.147 286 T CB -0.338 68.288 68.868 -0.403 0.000 0.865 286 T HN 0.168 nan 8.240 nan 0.000 0.426 287 Y N 1.572 121.897 120.300 0.041 0.000 2.207 287 Y HA -0.032 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 58.750 58.100 0.126 0.000 1.182 287 Y CB -0.733 37.771 38.460 0.075 0.000 0.979 287 Y HN 0.211 nan 8.280 nan 0.000 0.521 288 A N -0.445 122.616 122.820 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 1.767 121.922 119.914 0.401 0.000 2.406 289 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 289 V C 0.147 176.281 176.094 0.067 0.000 1.043 289 V CA -0.643 61.760 62.300 0.171 0.000 0.915 289 V CB 0.848 32.705 31.823 0.057 0.000 0.988 289 V HN 0.492 nan 8.190 nan 0.000 0.466 290 N N 4.398 122.907 118.700 -0.319 0.000 2.549 290 N HA 0.062 4.802 4.740 -0.000 0.000 0.267 290 N C 1.036 176.390 175.510 -0.261 0.000 1.182 290 N CA 0.155 52.790 53.050 -0.692 0.000 1.019 290 N CB 0.332 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 2.266 122.607 120.400 -0.098 0.000 2.063 291 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 291 K C 0.698 177.279 176.600 -0.033 0.000 1.048 291 K CA 1.526 57.791 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 1.409 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 1.247 124.022 122.820 -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 1.049 53.046 52.037 -0.068 0.000 0.627 293 A CB -0.734 18.192 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 2.235 178.423 176.117 0.118 0.000 1.070 294 I CA 1.072 62.385 61.300 0.021 0.000 1.332 294 I CB -0.418 37.597 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 2.510 178.729 176.117 0.170 0.000 1.093 295 I CA 1.805 63.225 61.300 0.201 0.000 1.355 295 I CB -1.328 36.700 38.000 0.046 0.000 1.046 295 I HN 0.339 nan 8.210 nan 0.000 0.413 296 K N 0.754 121.204 120.400 0.082 0.000 2.025 296 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 296 K C 2.232 178.857 176.600 0.041 0.000 1.049 296 K CA 1.526 57.845 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 0.269 nan 8.250 nan 0.000 0.438 297 A N 0.159 122.992 122.820 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 1.166 53.197 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 -1.875 118.018 119.914 -0.036 0.000 2.341 298 V HA -0.118 4.002 4.120 -0.000 0.000 0.240 298 V C 2.278 178.258 176.094 -0.190 0.000 1.035 298 V CA 1.397 63.604 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 0.091 120.386 120.300 -0.008 0.000 2.263 299 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 299 Y C 1.444 177.353 175.900 0.014 0.000 1.130 299 Y CA 0.534 58.642 58.100 0.014 0.000 1.179 299 Y CB -0.375 38.106 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 0.365 56.215 55.803 0.077 0.000 0.902 300 Q CB -1.866 26.884 28.738 0.020 0.000 1.154 300 Q HN 0.795 nan 8.270 nan 0.000 0.395 301 G N -1.313 107.556 108.800 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 0.543 45.707 45.100 0.108 0.000 0.632 301 G HN 1.075 nan 8.290 nan 0.000 0.537 302 A N -0.086 122.866 122.820 0.221 0.000 2.169 302 A HA 0.633 4.953 4.320 -0.000 0.000 0.212 302 A C 1.462 179.217 177.584 0.285 0.000 1.153 302 A CA 1.817 54.064 52.037 0.350 0.000 0.756 302 A CB -0.033 19.187 19.000 0.367 0.000 0.813 302 A HN 1.957 nan 8.150 nan 0.000 0.471 303 G N -1.667 107.242 108.800 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 -0.997 173.837 174.900 -0.109 0.000 1.416 303 G CA 0.128 45.210 45.100 -0.031 0.000 0.829 303 G HN 0.994 nan 8.290 nan 0.000 0.480 304 V N -2.511 117.308 119.914 -0.158 0.000 3.078 304 V HA 0.849 4.968 4.120 -0.000 0.000 0.311 304 V C 0.384 176.397 176.094 -0.135 0.000 1.138 304 V CA -0.784 61.461 62.300 -0.093 0.000 1.007 304 V CB 1.286 33.107 31.823 -0.004 0.000 1.045 304 V HN 1.104 nan 8.190 nan 0.000 0.432 305 S N 1.499 117.153 115.700 -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 0.361 58.521 58.200 -0.067 0.000 1.063 305 S CB -0.127 63.068 63.200 -0.008 0.000 0.848 305 S HN 1.962 nan 8.310 nan 0.000 0.499 306 A N 3.698 126.442 122.820 -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 1.096 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 0.407 120.828 120.400 0.035 0.000 2.491 307 K HA 0.263 4.583 4.320 -0.000 0.000 0.211 307 K C -0.283 176.320 176.600 0.007 0.000 1.210 307 K CA -0.239 56.074 56.287 0.043 0.000 1.003 307 K CB 0.465 33.003 32.500 0.064 0.000 1.009 307 K HN 0.431 nan 8.250 nan 0.000 0.577 308 N N 1.040 119.739 118.700 -0.001 0.000 2.312 308 N HA 0.211 4.950 4.740 -0.000 0.000 0.296 308 N C 0.121 175.626 175.510 -0.008 0.000 1.193 308 N CA -0.630 52.380 53.050 -0.065 0.000 0.773 308 N CB 2.068 40.383 38.487 -0.287 0.000 1.435 308 N HN -0.073 nan 8.380 nan 0.000 0.484 309 L N 0.436 121.612 121.223 -0.078 0.000 2.141 309 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 309 L C 0.211 176.985 176.870 -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 1.599 121.995 120.570 -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 -2.399 174.694 177.300 -0.346 0.000 1.240 311 P CA -1.647 61.020 63.100 -0.720 0.000 0.798 311 P CB 0.329 31.612 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 2.036 64.637 63.100 -0.832 0.000 0.820 312 P CB -0.633 30.625 31.700 -0.737 0.000 0.778 313 T N -5.823 108.570 114.554 -0.269 0.000 3.160 313 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 313 T C 0.833 175.484 174.700 -0.081 0.000 1.147 313 T CA 0.329 62.343 62.100 -0.144 0.000 1.064 313 T CB -0.517 68.277 68.868 -0.124 0.000 0.949 313 T HN -0.062 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 0.071 176.387 176.300 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 33.910 32.600 -0.294 0.000 1.629 314 M HN 0.552 nan 8.290 nan 0.000 0.461 315 W N 1.915 123.248 121.300 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 -0.193 57.220 57.345 0.113 0.000 2.047 315 W CB -0.758 28.812 29.460 0.185 0.000 0.980 315 W HN 0.767 nan 8.180 nan 0.000 0.825 316 G N -0.091 108.789 108.800 0.134 0.000 3.531 316 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.212 316 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.212 316 G C -0.555 174.441 174.900 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 2.784 123.097 120.300 0.022 0.000 2.887 317 Y HA 0.044 4.594 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 0.053 58.164 58.100 0.019 0.000 1.622 317 Y CB 0.402 38.851 38.460 -0.017 0.000 1.201 317 Y HN 0.155 nan 8.280 nan 0.000 0.546 318 N N 5.062 123.672 118.700 -0.151 0.000 2.500 318 N HA 0.019 4.759 4.740 -0.000 0.000 0.236 318 N C -0.013 175.433 175.510 -0.106 0.000 1.022 318 N CA -0.166 52.843 53.050 -0.068 0.000 0.935 318 N CB 0.701 39.132 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 -0.012 4.627 4.640 -0.000 0.000 0.220 319 D C 0.497 176.829 176.300 0.054 0.000 0.994 319 D CA 0.622 54.731 54.000 0.182 0.000 0.890 319 D CB 0.464 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 -0.375 120.027 120.400 0.004 0.000 2.224 320 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 320 D C 0.397 176.649 176.300 -0.081 0.000 0.965 320 D CA 0.248 54.232 54.000 -0.026 0.000 0.852 320 D CB 0.107 40.891 40.800 -0.026 0.000 0.947 320 D HN 0.084 nan 8.370 nan 0.000 0.494 321 V N 2.626 122.465 119.914 -0.124 0.000 2.557 321 V HA -0.088 4.032 4.120 -0.000 0.000 0.301 321 V C 0.515 176.479 176.094 -0.218 0.000 1.026 321 V CA 0.374 62.539 62.300 -0.225 0.000 1.137 321 V CB 0.797 32.480 31.823 -0.233 0.000 0.917 321 V HN 0.055 nan 8.190 nan 0.000 0.484 322 Q N 2.994 122.605 119.800 -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 -0.224 0.000 0.951 322 Q CA -0.654 55.025 55.803 -0.206 0.000 0.909 322 Q CB 1.533 30.182 28.738 -0.148 0.000 1.236 322 Q HN 0.752 nan 8.270 nan 0.000 0.444 323 D N 0.920 121.290 120.400 -0.050 0.000 2.378 323 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 323 D C -0.599 175.737 176.300 0.061 0.000 1.180 323 D CA 0.269 54.310 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 0.240 nan 8.370 nan 0.000 0.438 324 Y N -0.021 120.329 120.300 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 -0.148 57.918 58.100 -0.056 0.000 1.365 324 Y CB 0.741 38.950 38.460 -0.418 0.000 1.289 324 Y HN 0.198 nan 8.280 nan 0.000 0.548 325 T N -0.992 113.779 114.554 0.361 0.000 2.944 325 T HA 0.239 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 -0.818 61.489 62.100 0.345 0.000 1.025 325 T CB 0.837 69.880 68.868 0.291 0.000 1.079 325 T HN 0.444 nan 8.240 nan 0.000 0.516 326 Y N 1.903 122.333 120.300 0.218 0.000 2.584 326 Y HA 0.405 4.955 4.550 -0.000 0.000 0.351 326 Y C -0.398 175.620 175.900 0.196 0.000 1.030 326 Y CA -1.081 57.137 58.100 0.197 0.000 1.332 326 Y CB -0.065 38.470 38.460 0.126 0.000 1.148 326 Y HN 0.759 nan 8.280 nan 0.000 0.528 327 D N 8.755 129.136 120.400 -0.032 0.000 2.517 327 D HA 0.281 4.920 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 51.812 54.000 -0.194 0.000 0.849 327 D CB 1.397 42.137 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 1.184 64.192 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 -0.191 119.930 120.200 -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 1.408 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 0.644 120.932 120.400 -0.187 0.000 2.147 330 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 330 K C 2.050 178.537 176.600 -0.187 0.000 1.049 330 K CA 1.163 57.292 56.287 -0.263 0.000 0.936 330 K CB -0.088 32.082 32.500 -0.551 0.000 0.722 330 K HN 0.096 nan 8.250 nan 0.000 0.446 331 A N 1.720 124.477 122.820 -0.105 0.000 1.858 331 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 331 A C 1.847 179.423 177.584 -0.012 0.000 1.190 331 A CA 1.719 53.761 52.037 0.008 0.000 0.617 331 A CB -0.418 18.630 19.000 0.079 0.000 0.827 331 A HN 0.257 nan 8.150 nan 0.000 0.443 332 K N -0.131 120.253 120.400 -0.026 0.000 2.063 332 K HA -0.137 4.182 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 1.273 57.547 56.287 -0.022 0.000 0.928 332 K CB -0.565 31.920 32.500 -0.025 0.000 0.713 332 K HN 0.456 nan 8.250 nan 0.000 0.442 333 A N 2.027 124.822 122.820 -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 1.342 53.355 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 -0.695 120.512 121.223 -0.028 0.000 2.046 334 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 334 L C 2.582 179.450 176.870 -0.004 0.000 1.077 334 L CA 1.041 55.875 54.840 -0.009 0.000 0.747 334 L CB -0.560 41.505 42.059 0.010 0.000 0.896 334 L HN 0.380 nan 8.230 nan 0.000 0.432 335 L N -0.153 121.072 121.223 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 56.163 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 0.566 120.967 120.400 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 1.763 178.354 176.600 -0.014 0.000 1.008 337 E CA 1.316 57.710 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 0.066 122.875 122.820 -0.018 0.000 2.209 338 A HA 0.176 4.496 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 0.929 52.947 52.037 -0.032 0.000 0.742 338 A CB -0.285 18.685 19.000 -0.050 0.000 0.790 338 A HN 0.365 nan 8.150 nan 0.000 0.472 339 G N -1.520 107.270 108.800 -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 0.143 175.043 174.900 -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 1.531 178.442 176.870 0.069 0.000 1.311 340 L CA -0.515 54.365 54.840 0.066 0.000 0.943 340 L CB 0.563 42.696 42.059 0.123 0.000 1.348 340 L HN 0.079 nan 8.230 nan 0.000 0.562 341 E N 0.249 120.470 120.200 0.034 0.000 2.085 341 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 341 E C 1.577 178.188 176.600 0.018 0.000 0.994 341 E CA 1.206 57.618 56.400 0.020 0.000 0.801 341 E CB 0.063 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 -0.278 120.138 120.400 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 57.024 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 -0.412 108.412 108.800 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 -0.355 174.611 174.900 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 -3.304 116.617 119.950 -0.049 0.000 3.122 344 F HA 0.845 5.372 4.527 -0.000 0.000 0.325 344 F C -0.242 175.538 175.800 -0.033 0.000 1.162 344 F CA -0.608 57.366 58.000 -0.044 0.000 0.876 344 F CB 0.704 39.666 39.000 -0.064 0.000 1.429 344 F HN 0.994 nan 8.300 nan 0.000 0.484 345 S N 1.071 116.915 115.700 0.241 0.000 2.542 345 S HA 0.918 5.388 4.470 -0.000 0.000 0.293 345 S C -0.877 173.868 174.600 0.242 0.000 1.089 345 S CA -0.604 57.675 58.200 0.131 0.000 0.961 345 S CB 1.864 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 -1.117 119.564 120.570 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 3.241 123.815 120.400 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 1.203 122.701 121.223 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 0.664 42.909 42.059 0.310 0.000 1.215 348 L HN 0.395 nan 8.230 nan 0.000 0.419 349 W N 4.022 125.425 121.300 0.170 0.000 2.315 349 W HA 0.645 5.305 4.660 -0.000 0.000 0.316 349 W C 0.143 176.848 176.519 0.310 0.000 1.211 349 W CA -0.539 56.933 57.345 0.211 0.000 1.201 349 W CB 1.494 30.992 29.460 0.064 0.000 1.184 349 W HN 0.513 nan 8.180 nan 0.000 0.544 350 A N 6.152 129.291 122.820 0.533 0.000 2.398 350 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 350 A C -0.391 177.255 177.584 0.103 0.000 1.041 350 A CA -0.997 51.217 52.037 0.295 0.000 0.711 350 A CB 1.193 20.259 19.000 0.110 0.000 1.240 350 A HN 0.600 nan 8.150 nan 0.000 0.420 351 M N 2.934 122.362 119.600 -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 -1.885 53.038 55.300 -0.627 0.000 1.164 351 M CB 0.261 32.402 32.600 -0.765 0.000 1.459 351 M HN 0.351 nan 8.290 nan 0.000 0.461 352 P HA 0.109 nan 4.420 nan 0.000 0.257 352 P C -0.073 177.074 177.300 -0.255 0.000 1.281 352 P CA 0.242 63.229 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 -3.287 116.371 119.914 -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 60.722 62.300 -0.491 0.000 0.977 353 V CB 1.341 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 2.154 121.705 119.800 -0.415 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 55.473 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 2.240 122.267 120.500 -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 -2.146 53.273 56.100 -1.135 0.000 0.928 355 R CB 0.907 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 0.734 177.950 177.300 -0.141 0.000 1.148 356 P CA 1.771 64.624 63.100 -0.412 0.000 0.828 356 P CB 0.033 31.681 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 0.549 176.541 175.900 0.155 0.000 1.146 357 Y CA -0.842 57.324 58.100 0.110 0.000 1.283 357 Y CB -0.559 37.967 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 -1.972 50.963 53.050 -0.192 0.000 0.805 358 N CB 1.791 40.222 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 -0.295 176.840 177.300 -0.274 0.000 1.148 359 P CA 1.219 64.143 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 0.392 175.780 175.510 -0.202 0.000 1.388 360 N CA -0.056 52.857 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 1.865 124.570 122.820 -0.191 0.000 1.978 361 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 361 A C 1.990 179.515 177.584 -0.098 0.000 1.170 361 A CA 1.243 53.203 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 0.530 nan 8.150 nan 0.000 0.448 362 R N -0.504 119.929 120.500 -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 0.017 120.459 120.500 -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 1.439 57.484 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 -0.157 119.379 119.600 -0.106 0.000 2.149 364 M HA -0.144 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 1.971 57.211 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 2.077 178.629 176.600 -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 2.449 178.649 176.300 -0.168 0.000 1.065 367 M CA 1.317 56.550 55.300 -0.111 0.000 1.122 367 M CB -0.329 32.207 32.600 -0.106 0.000 1.365 367 M HN 0.082 nan 8.290 nan 0.000 0.411 368 I N 0.005 120.425 120.570 -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 1.300 62.311 61.300 -0.482 0.000 1.404 368 I CB -0.546 37.064 38.000 -0.650 0.000 1.071 368 I HN 0.456 nan 8.210 nan 0.000 0.419 369 Q N 1.346 121.006 119.800 -0.233 0.000 2.030 369 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 369 Q C 2.374 178.386 176.000 0.019 0.000 0.986 369 Q CA 2.265 58.044 55.803 -0.041 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 0.974 123.783 122.820 -0.019 0.000 1.908 370 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 370 A C 1.687 179.298 177.584 0.044 0.000 1.181 370 A CA 1.956 54.001 52.037 0.012 0.000 0.627 370 A CB -0.724 18.270 19.000 -0.010 0.000 0.818 370 A HN 0.494 nan 8.150 nan 0.000 0.445 371 D N -1.255 119.149 120.400 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 1.006 55.053 54.000 0.079 0.000 0.827 371 D CB -0.346 40.452 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 58.020 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 0.310 123.258 122.820 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 53.768 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 -0.339 120.123 120.400 0.103 0.000 2.362 374 K HA -0.046 4.273 4.320 -0.000 0.000 0.200 374 K C 1.119 177.757 176.600 0.063 0.000 1.046 374 K CA 1.369 57.706 56.287 0.084 0.000 0.952 374 K CB -0.128 32.438 32.500 0.110 0.000 0.753 374 K HN 0.567 nan 8.250 nan 0.000 0.466 375 V N -3.830 116.121 119.914 0.062 0.000 3.214 375 V HA 0.423 4.542 4.120 -0.000 0.000 0.330 375 V C 0.652 176.719 176.094 -0.044 0.000 1.403 375 V CA 0.080 62.389 62.300 0.016 0.000 1.143 375 V CB 0.043 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 1.126 120.893 119.914 -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 -0.454 61.567 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 3.535 123.247 119.800 -0.147 0.000 2.314 378 Q HA 0.650 4.989 4.340 -0.000 0.000 0.257 378 Q C -0.030 176.003 176.000 0.055 0.000 0.975 378 Q CA -0.187 55.610 55.803 -0.010 0.000 0.933 378 Q CB 1.687 30.424 28.738 -0.003 0.000 1.195 378 Q HN 0.867 nan 8.270 nan 0.000 0.426 379 A N 3.380 126.285 122.820 0.143 0.000 2.317 379 A HA 0.442 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 -0.660 51.508 52.037 0.219 0.000 0.817 379 A CB 0.871 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 3.776 124.275 120.400 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 0.442 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 4.757 125.375 120.570 0.081 0.000 2.416 381 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 381 I C -0.437 175.672 176.117 -0.012 0.000 1.051 381 I CA -0.720 60.621 61.300 0.068 0.000 1.375 381 I CB 1.298 39.319 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 -0.488 61.630 62.300 -0.302 0.000 0.877 382 V CB 2.065 33.558 31.823 -0.551 0.000 0.996 382 V HN 0.858 nan 8.190 nan 0.000 0.425 383 T N 1.750 116.104 114.554 -0.334 0.000 2.921 383 T HA 0.757 5.107 4.350 -0.000 0.000 0.297 383 T C -1.287 173.278 174.700 -0.224 0.000 1.013 383 T CA -0.484 61.532 62.100 -0.140 0.000 0.990 383 T CB 1.376 70.220 68.868 -0.041 0.000 1.023 383 T HN 0.328 nan 8.240 nan 0.000 0.447 384 Y N 0.831 121.143 120.300 0.020 0.000 2.621 384 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 384 Y C 0.883 176.851 175.900 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 39.719 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 56.711 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 3.516 124.828 121.300 0.021 0.000 2.277 386 W HA -0.316 4.344 4.660 -0.000 0.000 0.327 386 W C 1.718 178.287 176.519 0.084 0.000 1.284 386 W CA 1.651 58.995 57.345 -0.002 0.000 1.277 386 W CB -0.225 29.204 29.460 -0.051 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 -0.012 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 1.403 46.387 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 0.005 0.000 2.077 388 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 388 E C 2.015 178.600 176.600 -0.025 0.000 0.989 388 E CA 1.038 57.417 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 -0.003 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 2.162 60.346 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 0.069 nan 8.280 nan 0.000 0.498 390 L N 0.172 121.444 121.223 0.081 0.000 2.027 390 L HA -0.220 4.120 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 1.866 56.645 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 0.681 121.011 120.400 -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 -0.148 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 0.194 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 2.480 178.652 176.300 -0.214 0.000 1.119 392 R CA 1.041 57.074 56.100 -0.110 0.000 0.970 392 R CB -0.396 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 2.006 124.599 122.820 -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 -0.525 119.450 120.400 -0.709 0.000 2.063 394 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 394 K C 0.826 177.329 176.600 -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 -0.287 120.015 120.400 -0.163 0.000 2.378 395 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 395 D C 0.802 177.023 176.300 -0.131 0.000 1.012 395 D CA 1.179 55.112 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 0.265 45.185 45.100 -0.299 0.000 0.741 396 G HN 0.372 nan 8.290 nan 0.000 0.508 397 E N -0.152 119.879 120.200 -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 0.793 57.098 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 -0.296 55.234 56.048 -0.864 0.000 1.373 398 H CB 1.046 29.812 29.762 -1.661 0.000 1.555 398 H HN -0.124 nan 8.280 nan 0.000 0.586 399 Q N -0.318 119.398 119.800 -0.140 0.000 2.431 399 Q HA 0.194 4.534 4.340 -0.000 0.000 0.244 399 Q C -0.261 175.853 176.000 0.191 0.000 0.880 399 Q CA 0.449 56.246 55.803 -0.008 0.000 0.954 399 Q CB 1.204 29.993 28.738 0.086 0.000 1.105 399 Q HN 0.618 nan 8.270 nan 0.000 0.558 400 T N 0.834 115.525 114.554 0.229 0.000 3.032 400 T HA 0.479 4.829 4.350 -0.000 0.000 0.312 400 T C -1.487 173.271 174.700 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 1.254 121.157 119.914 -0.019 0.000 2.841 401 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 401 V C -0.406 175.743 176.094 0.093 0.000 1.090 401 V CA -1.212 61.060 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 4.633 124.383 119.600 0.249 0.000 2.162 402 M HA 0.574 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 33.585 32.600 0.217 0.000 1.632 402 M HN 0.943 nan 8.290 nan 0.000 0.469 403 M N 0.952 120.518 119.600 -0.057 0.000 2.843 403 M HA 0.806 5.285 4.480 -0.000 0.000 0.273 403 M C -0.703 175.165 176.300 -0.721 0.000 1.286 403 M CA -0.490 54.691 55.300 -0.199 0.000 0.807 403 M CB 3.110 35.536 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 0.579 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 2.211 31.556 29.460 -0.191 0.000 1.412 405 W HN 0.680 nan 8.180 nan 0.000 0.567 406 T N 1.965 116.351 114.554 -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 -0.443 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 1.241 110.030 108.800 -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 0.228 175.056 174.900 -0.120 0.000 1.267 407 G CA -0.135 44.964 45.100 -0.002 0.000 0.863 407 G HN 0.766 nan 8.290 nan 0.000 0.559 408 D N 0.314 120.683 120.400 -0.052 0.000 2.423 408 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 408 D C 1.283 177.572 176.300 -0.019 0.000 1.060 408 D CA 0.527 54.508 54.000 -0.033 0.000 0.872 408 D CB 0.495 41.330 40.800 0.059 0.000 1.012 408 D HN 0.568 nan 8.370 nan 0.000 0.503 409 N N -1.121 117.592 118.700 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 0.389 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 -0.302 3.657 3.960 -0.000 0.000 0.257 410 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.257 410 G C -0.702 174.322 174.900 0.207 0.000 0.997 410 G CA 0.701 45.869 45.100 0.112 0.000 0.708 410 G HN 0.690 nan 8.290 nan 0.000 0.520 411 D N -1.168 119.353 120.400 0.202 0.000 2.375 411 D HA 0.586 5.226 4.640 -0.000 0.000 0.247 411 D C -0.803 175.479 176.300 -0.029 0.000 1.061 411 D CA -2.156 51.946 54.000 0.170 0.000 0.834 411 D CB 1.655 42.622 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 0.880 63.628 63.100 -0.588 0.000 0.834 412 P CB 0.229 31.137 31.700 -1.321 0.000 0.783 413 D N -0.699 119.620 120.400 -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 0.165 0.000 0.994 413 D CA 1.165 55.250 54.000 0.142 0.000 0.830 413 D CB -0.915 40.027 40.800 0.237 0.000 0.959 413 D HN 0.036 nan 8.370 nan 0.000 0.452 414 N N -1.415 117.390 118.700 0.176 0.000 2.513 414 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 414 N C 1.099 176.634 175.510 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 -0.617 119.284 119.950 -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 0.282 58.103 58.000 -0.299 0.000 1.187 415 F CB -0.617 38.084 39.000 -0.498 0.000 1.139 415 F HN -0.145 nan 8.300 nan 0.000 0.613 416 F N 0.596 120.691 119.950 0.242 0.000 2.075 416 F HA -0.141 4.386 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 -0.177 122.886 122.820 0.406 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 0.127 0.000 1.200 417 A CA 2.284 54.483 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 0.343 nan 8.150 nan 0.000 0.444 418 T N 0.426 114.996 114.554 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 1.663 63.685 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 -2.007 119.014 121.223 -0.337 0.000 2.537 419 L HA 0.344 4.684 4.340 -0.000 0.000 0.224 419 L C 0.742 177.286 176.870 -0.543 0.000 1.065 419 L CA 0.485 54.996 54.840 -0.548 0.000 0.860 419 L CB 0.341 42.032 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 0.044 0.000 2.815 420 F HA 0.181 4.708 4.527 -0.000 0.000 0.323 420 F C 1.108 177.106 175.800 0.331 0.000 1.151 420 F CA -0.650 57.468 58.000 0.198 0.000 1.191 420 F CB 0.529 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 -1.732 114.163 115.700 0.324 0.000 2.693 421 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 421 S C 1.235 175.907 174.600 0.121 0.000 1.192 421 S CA -0.534 57.824 58.200 0.263 0.000 0.994 421 S CB 1.240 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 0.674 119.316 118.600 0.071 0.000 2.466 422 c HA 0.118 4.688 4.570 -0.000 0.000 0.278 422 c C 3.214 177.315 174.090 0.019 0.000 1.288 422 c CA 0.877 57.217 56.329 0.018 0.000 1.722 422 c CB -2.036 40.468 42.510 -0.009 0.000 2.017 422 c HN 0.992 nan 8.230 nan 0.000 0.488 423 A N 0.784 123.619 122.820 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 54.254 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 -0.058 122.760 122.820 -0.003 0.000 2.066 424 A HA 0.043 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 1.815 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 -0.522 115.174 115.700 -0.007 0.000 2.436 425 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 425 S C 1.696 176.306 174.600 0.017 0.000 1.014 425 S CA 1.334 59.541 58.200 0.012 0.000 0.950 425 S CB -0.060 63.159 63.200 0.031 0.000 0.784 425 S HN 0.534 nan 8.310 nan 0.000 0.504 426 E N 1.507 121.715 120.200 0.014 0.000 2.030 426 E HA 0.070 4.420 4.350 -0.000 0.000 0.189 426 E C 1.417 178.030 176.600 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 0.049 176.059 176.000 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 -0.651 108.144 108.800 -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 -0.566 44.490 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 0.206 nan 8.380 nan 0.000 0.518 431 Y N 0.161 120.335 120.300 -0.209 0.000 2.680 431 Y HA -0.001 4.548 4.550 -0.000 0.000 0.303 431 Y C 1.954 177.876 175.900 0.036 0.000 1.166 431 Y CA 0.074 58.121 58.100 -0.088 0.000 1.344 431 Y CB -0.409 37.931 38.460 -0.200 0.000 1.002 431 Y HN 0.362 nan 8.280 nan 0.000 0.537 432 S N -0.593 115.163 115.700 0.093 0.000 2.558 432 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 432 S C 0.858 175.567 174.600 0.181 0.000 0.975 432 S CA -0.107 58.187 58.200 0.157 0.000 0.912 432 S CB -0.014 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 0.151 120.633 120.400 0.138 0.000 3.012 433 K HA -0.202 4.117 4.320 -0.000 0.000 0.259 433 K C -0.727 175.984 176.600 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 30.811 32.500 0.061 0.000 1.260 433 K HN 0.609 nan 8.250 nan 0.000 0.480 434 W N 0.851 122.160 121.300 0.015 0.000 2.361 434 W HA 0.364 5.024 4.660 -0.000 0.000 0.309 434 W C -0.297 176.258 176.519 0.060 0.000 1.122 434 W CA -0.710 56.657 57.345 0.037 0.000 1.208 434 W CB 0.933 30.431 29.460 0.063 0.000 1.246 434 W HN 0.264 nan 8.180 nan 0.000 0.490 435 c N 8.650 127.036 118.600 -0.356 0.000 2.442 435 c HA 0.546 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 55.390 56.329 -0.356 0.000 1.344 435 c CB -0.687 41.746 42.510 -0.129 0.000 1.956 435 c HN 0.576 nan 8.230 nan 0.000 0.438 436 Y N 5.305 125.116 120.300 -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 39.251 38.460 -0.929 0.000 1.150 436 Y HN 0.812 nan 8.280 nan 0.000 0.450 437 K N 5.531 125.693 120.400 -0.397 0.000 2.015 437 K HA -0.126 4.194 4.320 -0.000 0.000 0.216 437 K C -1.255 175.149 176.600 -0.326 0.000 1.052 437 K CA 2.692 58.788 56.287 -0.319 0.000 0.937 437 K CB -0.844 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 1.109 64.035 63.100 -0.290 0.000 0.828 438 P CB -0.064 31.410 31.700 -0.377 0.000 0.783 439 F N 0.849 120.741 119.950 -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 1.383 59.410 58.000 0.045 0.000 1.247 439 F CB -0.573 38.511 39.000 0.139 0.000 1.017 439 F HN -0.219 nan 8.300 nan 0.000 0.475 440 E N 0.416 120.632 120.200 0.026 0.000 2.114 440 E HA -0.260 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 1.681 58.034 56.400 -0.077 0.000 0.810 440 E CB -0.741 28.931 29.700 -0.047 0.000 0.739 440 E HN 0.500 nan 8.360 nan 0.000 0.456 441 D N 0.139 120.458 120.400 -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 0.644 54.564 54.000 -0.134 0.000 0.887 441 D CB 0.024 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 -0.196 120.886 121.223 -0.234 0.000 2.265 442 L HA 0.151 4.491 4.340 -0.000 0.000 0.195 442 L C 2.428 179.065 176.870 -0.387 0.000 1.083 442 L CA 0.034 54.695 54.840 -0.299 0.000 0.798 442 L CB -0.142 41.722 42.059 -0.324 0.000 0.989 442 L HN -0.086 nan 8.230 nan 0.000 0.472 443 I N 0.101 120.387 120.570 -0.475 0.000 2.194 443 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 443 I C 2.625 178.629 176.117 -0.190 0.000 1.093 443 I CA 1.524 62.596 61.300 -0.381 0.000 1.355 443 I CB 0.003 37.720 38.000 -0.471 0.000 1.046 443 I HN 0.438 nan 8.210 nan 0.000 0.413 444 Q N 0.736 120.445 119.800 -0.153 0.000 2.016 444 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 444 Q C -0.089 175.864 176.000 -0.078 0.000 0.978 444 Q CA 1.868 57.624 55.803 -0.078 0.000 0.833 444 Q CB -1.960 26.740 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 0.919 178.154 177.300 -0.109 0.000 1.150 445 P CA 1.912 64.953 63.100 -0.097 0.000 0.837 445 P CB -0.200 31.431 31.700 -0.115 0.000 0.786 446 A N -0.186 122.508 122.820 -0.210 0.000 2.131 446 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 446 A C 2.071 179.632 177.584 -0.038 0.000 1.158 446 A CA 1.428 53.296 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 2.270 178.633 176.300 0.105 0.000 1.035 447 R CA 0.842 57.019 56.100 0.128 0.000 1.004 447 R CB -0.199 30.172 30.300 0.118 0.000 0.917 447 R HN 0.446 nan 8.270 nan 0.000 0.462 448 A N 1.248 124.101 122.820 0.054 0.000 1.935 448 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 448 A C 1.229 178.848 177.584 0.059 0.000 1.178 448 A CA 0.801 52.869 52.037 0.050 0.000 0.640 448 A CB -0.380 18.633 19.000 0.020 0.000 0.825 448 A HN 0.347 nan 8.150 nan 0.000 0.447 449 T N -0.223 114.359 114.554 0.047 0.000 2.898 449 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 449 T C 0.239 174.989 174.700 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 -0.904 119.541 120.400 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 1.148 121.590 120.400 0.070 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 -0.106 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 4.062 123.128 119.070 -0.006 0.000 2.437 452 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 452 H C 0.773 176.106 175.328 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 0.780 119.544 118.700 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 0.029 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 0.753 57.031 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 1.557 57.673 56.100 0.026 0.000 0.951 455 R CB -0.569 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 1.259 121.266 119.914 0.155 0.000 2.287 456 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 456 V C 2.281 178.440 176.094 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 0.034 0.000 2.077 457 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 457 E C 1.903 178.461 176.600 -0.070 0.000 0.989 457 E CA 1.217 57.613 56.400 -0.008 0.000 0.800 457 E CB -0.362 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 -0.164 4.175 4.340 -0.000 0.000 0.209 458 L C 2.156 178.825 176.870 -0.335 0.000 1.071 458 L CA 1.699 56.368 54.840 -0.284 0.000 0.746 458 L CB -1.239 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 0.011 120.193 120.300 -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 1.088 58.972 58.100 -0.359 0.000 1.229 459 Y CB -0.664 37.662 38.460 -0.224 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 -0.023 0.000 2.057 460 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 460 K C 2.187 178.745 176.600 -0.070 0.000 1.050 460 K CA 1.049 57.319 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 0.196 nan 8.250 nan 0.000 0.439 461 Q N 0.311 120.059 119.800 -0.087 0.000 2.124 461 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 461 Q C 2.099 178.061 176.000 -0.063 0.000 0.977 461 Q CA 1.526 57.288 55.803 -0.069 0.000 0.850 461 Q CB -0.196 28.496 28.738 -0.077 0.000 0.901 461 Q HN 0.310 nan 8.270 nan 0.000 0.429 462 A N 0.865 123.590 122.820 -0.160 0.000 1.917 462 A HA -0.264 4.056 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 1.816 53.767 52.037 -0.142 0.000 0.633 462 A CB -0.603 18.062 19.000 -0.559 0.000 0.819 462 A HN 0.465 nan 8.150 nan 0.000 0.448 463 Q N -0.630 119.124 119.800 -0.076 0.000 2.226 463 Q HA -0.104 4.236 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 1.466 57.286 55.803 0.028 0.000 0.866 463 Q CB -0.350 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 -0.193 119.734 119.914 0.022 0.000 2.255 464 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 464 V C 2.206 178.369 176.094 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 65.329 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 -0.902 118.772 119.600 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 2.426 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 58.581 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 0.011 120.491 120.400 0.133 0.000 2.149 468 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 468 D C 1.956 178.250 176.300 -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 0.139 0.000 0.948 468 D HN 0.513 nan 8.370 nan 0.000 0.460 469 Q N -0.339 119.398 119.800 -0.106 0.000 2.389 469 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 469 Q C 0.716 176.523 176.000 -0.321 0.000 0.944 469 Q CA 0.543 56.216 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 1.987 124.604 122.820 -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 -1.355 17.481 19.000 -0.273 0.000 1.048 470 A HN 0.281 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 1.691 64.432 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 -0.404 122.270 122.820 -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 51.205 52.037 -0.288 0.000 0.680 472 A CB 0.691 19.571 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 4.931 4.340 -0.000 0.000 0.283 473 L C -0.980 175.861 176.870 -0.048 0.000 1.072 473 L CA -0.368 54.377 54.840 -0.158 0.000 0.862 473 L CB -0.408 41.574 42.059 -0.127 0.000 1.245 473 L HN 0.476 nan 8.230 nan 0.000 0.432 474 I N 5.994 126.528 120.570 -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 0.853 62.142 61.300 -0.017 0.000 1.410 474 I CB 0.523 38.473 38.000 -0.083 0.000 1.392 474 I HN 0.667 nan 8.210 nan 0.000 0.545 475 I N 4.794 125.377 120.570 0.021 0.000 2.834 475 I HA 0.358 4.528 4.170 -0.000 0.000 0.239 475 I C 0.899 176.955 176.117 -0.101 0.000 1.073 475 I CA 0.331 61.630 61.300 -0.002 0.000 1.459 475 I CB 0.003 38.046 38.000 0.072 0.000 1.288 475 I HN 0.642 nan 8.210 nan 0.000 0.455 476 A N -0.671 122.057 122.820 -0.153 0.000 2.612 476 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 476 A C -1.591 175.828 177.584 -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 -0.684 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 1.628 117.428 115.700 0.167 0.000 2.578 478 S HA 0.347 4.817 4.470 -0.000 0.000 0.301 478 S C -0.236 174.424 174.600 0.099 0.000 1.091 478 S CA -0.728 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 -0.467 174.096 174.700 -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 69.655 68.868 -0.257 0.000 0.954 479 T HN 0.416 nan 8.240 nan 0.000 0.506 480 V N 4.472 124.211 119.914 -0.292 0.000 2.461 480 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 480 V C -0.694 175.177 176.094 -0.372 0.000 1.047 480 V CA -0.293 61.901 62.300 -0.176 0.000 0.955 480 V CB -0.052 31.737 31.823 -0.057 0.000 0.988 480 V HN 0.705 nan 8.190 nan 0.000 0.471 481 F N 3.051 123.053 119.950 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 1.791 40.805 39.000 0.024 0.000 1.181 481 F HN 0.393 nan 8.300 nan 0.000 0.435 482 E N 4.644 124.972 120.200 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 -2.026 54.460 56.400 0.144 0.000 0.744 482 E CB 1.713 31.551 29.700 0.230 0.000 1.150 482 E HN 0.209 nan 8.360 nan 0.000 0.420 483 P HA 0.093 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 -0.131 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 4.838 124.714 119.914 -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 33.803 31.823 -0.188 0.000 1.004 484 V HN 0.424 nan 8.190 nan 0.000 0.424 485 R N 2.171 122.648 120.500 -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 0.987 177.601 176.600 0.023 0.000 1.047 486 K CA 1.548 57.848 56.287 0.021 0.000 0.935 486 K CB 0.246 32.758 32.500 0.020 0.000 0.728 486 K HN 0.403 nan 8.250 nan 0.000 0.452 487 E N -0.128 120.082 120.200 0.016 0.000 2.338 487 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 487 E C -0.173 176.445 176.600 0.029 0.000 1.007 487 E CA 0.398 56.809 56.400 0.019 0.000 0.849 487 E CB 0.160 29.866 29.700 0.010 0.000 0.774 487 E HN -0.032 nan 8.360 nan 0.000 0.506 488 V N 2.515 122.449 119.914 0.032 0.000 2.385 488 V HA 0.131 4.251 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 0.960 32.810 31.823 0.045 0.000 0.995 488 V HN 0.001 nan 8.190 nan 0.000 0.467 489 K N 3.077 123.534 120.400 0.095 0.000 2.159 489 K HA 0.605 4.925 4.320 -0.000 0.000 0.266 489 K C 0.947 177.624 176.600 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 1.852 110.728 108.800 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 -0.352 174.642 174.900 0.157 0.000 1.002 490 G CA 0.137 45.308 45.100 0.117 0.000 0.702 490 G HN 0.584 nan 8.290 nan 0.000 0.515 491 Y N 0.371 120.715 120.300 0.075 0.000 2.319 491 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 491 Y C 0.243 176.172 175.900 0.048 0.000 1.133 491 Y CA -0.327 57.823 58.100 0.083 0.000 1.265 491 Y CB 1.280 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 6.931 126.538 119.914 -0.512 0.000 2.531 492 V HA 0.235 4.355 4.120 -0.000 0.000 0.301 492 V C -0.761 175.016 176.094 -0.529 0.000 1.034 492 V CA -1.196 60.895 62.300 -0.347 0.000 0.865 492 V CB 1.534 33.217 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 0.258 176.263 176.094 -0.149 0.000 1.030 493 V CA 0.081 62.299 62.300 -0.137 0.000 1.033 493 V CB 1.099 32.932 31.823 0.017 0.000 0.993 493 V HN 0.945 nan 8.190 nan 0.000 0.477 494 D N 8.413 128.707 120.400 -0.176 0.000 2.316 494 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 494 D C -0.889 175.351 176.300 -0.099 0.000 1.171 494 D CA -1.982 51.946 54.000 -0.121 0.000 0.856 494 D CB 1.704 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 0.756 63.819 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 -1.235 119.933 121.223 -0.093 0.000 2.650 496 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 496 L C 1.659 178.486 176.870 -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 -0.417 108.339 108.800 -0.074 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 0.356 175.153 174.900 -0.171 0.000 0.976 497 G CA 0.031 45.088 45.100 -0.071 0.000 0.655 497 G HN 0.224 nan 8.290 nan 0.000 0.533 498 K N 0.114 120.378 120.400 -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 -0.615 0.000 0.995 498 K CA -0.557 55.532 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 0.831 119.649 119.070 -0.419 0.000 2.786 499 H HA 0.234 4.789 4.556 -0.000 0.000 0.284 499 H C -0.564 174.183 175.328 -0.967 0.000 1.104 499 H CA -0.370 55.324 56.048 -0.591 0.000 1.339 499 H CB 0.271 29.640 29.762 -0.654 0.000 1.427 499 H HN 0.303 nan 8.280 nan 0.000 0.497 500 H N 2.935 121.637 119.070 -0.613 0.000 2.620 500 H HA 0.040 4.596 4.556 -0.000 0.000 0.313 500 H C -0.135 174.894 175.328 -0.498 0.000 1.075 500 H CA 0.166 55.927 56.048 -0.477 0.000 1.397 500 H CB 1.043 30.645 29.762 -0.266 0.000 1.446 500 H HN 0.634 nan 8.280 nan 0.000 0.493 501 F N 0.908 120.983 119.950 0.208 0.000 2.706 501 F HA 0.111 4.638 4.527 -0.000 0.000 0.313 501 F C 1.601 177.584 175.800 0.305 0.000 1.096 501 F CA -0.303 57.829 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 1.935 178.609 176.600 0.125 0.000 0.991 502 E CA 1.550 58.066 56.400 0.194 0.000 0.802 502 E CB -0.576 29.137 29.700 0.021 0.000 0.759 502 E HN 0.263 nan 8.360 nan 0.000 0.447 503 N N 1.504 120.263 118.700 0.098 0.000 2.443 503 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 503 N C 0.558 176.135 175.510 0.111 0.000 1.037 503 N CA 0.365 53.453 53.050 0.064 0.000 0.896 503 N CB -0.475 38.018 38.487 0.011 0.000 0.959 503 N HN 0.046 nan 8.380 nan 0.000 0.442 504 V N 1.150 121.182 119.914 0.196 0.000 2.924 504 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 504 V C 0.265 176.462 176.094 0.172 0.000 1.073 504 V CA -0.126 62.311 62.300 0.227 0.000 1.098 504 V CB 1.289 33.337 31.823 0.376 0.000 1.000 504 V HN 0.617 nan 8.190 nan 0.000 0.484 505 S N 5.331 121.114 115.700 0.139 0.000 2.750 505 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 505 S C -0.943 173.707 174.600 0.083 0.000 1.165 505 S CA -0.591 57.668 58.200 0.099 0.000 1.047 505 S CB 1.023 64.267 63.200 0.074 0.000 1.056 505 S HN 0.699 nan 8.310 nan 0.000 0.481 506 I N 3.012 123.623 120.570 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