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_C 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 2.935 117.509 114.554 0.034 0.000 2.829 2 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 2 T C -0.429 174.275 174.700 0.006 0.000 0.990 2 T CA -0.554 61.563 62.100 0.029 0.000 1.028 2 T CB 1.078 69.958 68.868 0.020 0.000 0.951 2 T HN 0.428 nan 8.240 nan 0.000 0.460 3 L N 3.635 124.849 121.223 -0.016 0.000 2.365 3 L HA 0.800 5.139 4.340 -0.000 0.000 0.273 3 L C -1.360 175.448 176.870 -0.103 0.000 1.000 3 L CA -0.741 54.053 54.840 -0.078 0.000 0.819 3 L CB 1.431 43.410 42.059 -0.132 0.000 1.284 3 L HN 0.402 nan 8.230 nan 0.000 0.418 4 V N 4.649 124.501 119.914 -0.104 0.000 2.444 4 V HA 0.318 4.438 4.120 -0.000 0.000 0.294 4 V C -1.134 174.901 176.094 -0.099 0.000 1.022 4 V CA -0.533 61.726 62.300 -0.068 0.000 0.850 4 V CB 1.398 33.198 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 -0.278 0.000 1.036 5 Y CA -0.985 56.895 58.100 -0.367 0.000 1.125 5 Y CB 1.397 39.498 38.460 -0.598 0.000 1.194 5 Y HN 0.596 nan 8.280 nan 0.000 0.469 6 c N 6.800 124.994 118.600 -0.676 0.000 2.158 6 c HA 0.378 4.947 4.570 -0.000 0.000 0.350 6 c C 0.141 173.645 174.090 -0.977 0.000 1.064 6 c CA -0.550 55.422 56.329 -0.595 0.000 1.507 6 c CB -2.260 40.032 42.510 -0.364 0.000 1.934 6 c HN 0.857 nan 8.230 nan 0.000 0.479 7 S N 2.750 117.940 115.700 -0.850 0.000 2.592 7 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 7 S C 1.209 175.623 174.600 -0.310 0.000 1.326 7 S CA -0.285 57.511 58.200 -0.673 0.000 1.024 7 S CB 0.929 63.992 63.200 -0.227 0.000 0.921 7 S HN 0.786 nan 8.310 nan 0.000 0.527 8 E N 1.796 121.881 120.200 -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 29.227 29.700 0.025 0.000 0.783 8 E HN 0.852 nan 8.360 nan 0.000 0.505 9 G N -0.401 108.396 108.800 -0.006 0.000 2.489 9 G HA2 0.360 4.320 3.960 -0.000 0.000 0.305 9 G HA3 0.360 4.320 3.960 -0.000 0.000 0.305 9 G C -1.400 173.579 174.900 0.132 0.000 1.311 9 G CA -0.425 44.702 45.100 0.046 0.000 0.813 9 G HN 0.060 nan 8.290 nan 0.000 0.480 10 S N 1.912 117.709 115.700 0.161 0.000 2.541 10 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 10 S C -2.402 172.251 174.600 0.088 0.000 1.196 10 S CA -0.896 57.400 58.200 0.161 0.000 1.062 10 S CB 1.794 65.096 63.200 0.170 0.000 1.009 10 S HN 0.625 nan 8.310 nan 0.000 0.502 11 P HA 0.186 nan 4.420 nan 0.000 0.271 11 P C -0.034 177.031 177.300 -0.392 0.000 1.216 11 P CA -0.237 62.724 63.100 -0.231 0.000 0.776 11 P CB 0.767 32.215 31.700 -0.419 0.000 0.881 12 E N 1.114 120.971 120.200 -0.572 0.000 2.268 12 E HA 0.097 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 0.692 56.592 56.400 -0.833 0.000 0.836 12 E CB -0.045 28.865 29.700 -1.316 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 43.847 45.100 -0.499 0.000 0.846 13 G HN 0.048 nan 8.290 nan 0.000 0.508 14 F N 0.576 120.648 119.950 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 -0.593 57.558 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 2.044 121.001 118.700 0.428 0.000 2.564 15 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 15 N C -1.761 173.873 175.510 0.206 0.000 0.986 15 N CA -2.659 50.525 53.050 0.223 0.000 0.921 15 N CB 1.620 40.181 38.487 0.125 0.000 1.136 15 N HN -0.184 nan 8.380 nan 0.000 0.509 16 P HA -0.194 nan 4.420 nan 0.000 0.223 16 P C 0.563 178.003 177.300 0.233 0.000 1.144 16 P CA 1.230 64.508 63.100 0.296 0.000 0.783 16 P CB 0.550 32.294 31.700 0.073 0.000 0.771 17 Q N -0.207 119.630 119.800 0.062 0.000 2.124 17 Q HA -0.061 4.279 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 1.095 56.970 55.803 0.119 0.000 0.850 17 Q CB -0.471 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 -0.615 120.449 121.223 -0.267 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 -0.957 0.000 1.132 18 L CA 0.074 54.466 54.840 -0.747 0.000 0.850 18 L CB 0.081 41.464 42.059 -1.127 0.000 0.966 18 L HN 0.030 nan 8.230 nan 0.000 0.454 19 F N -1.216 118.799 119.950 0.109 0.000 2.661 19 F HA 0.375 4.902 4.527 -0.000 0.000 0.347 19 F C 1.174 177.043 175.800 0.115 0.000 1.086 19 F CA -0.700 57.323 58.000 0.038 0.000 1.016 19 F CB 1.136 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 -4.325 110.326 114.554 0.163 0.000 2.993 20 T HA 0.149 4.499 4.350 -0.000 0.000 0.260 20 T C 0.414 175.025 174.700 -0.148 0.000 0.939 20 T CA 0.278 62.461 62.100 0.139 0.000 0.886 20 T CB -0.306 68.656 68.868 0.156 0.000 1.209 20 T HN 0.542 nan 8.240 nan 0.000 0.518 21 S N 0.846 116.409 115.700 -0.228 0.000 2.580 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 21 S C 1.698 176.159 174.600 -0.233 0.000 1.329 21 S CA 0.010 58.150 58.200 -0.100 0.000 1.036 21 S CB 1.079 64.300 63.200 0.034 0.000 0.919 21 S HN 0.364 nan 8.310 nan 0.000 0.515 22 G N 1.623 110.453 108.800 0.049 0.000 2.408 22 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 22 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 22 G C 1.233 176.264 174.900 0.218 0.000 1.150 22 G CA 1.026 46.217 45.100 0.152 0.000 0.776 22 G HN 0.786 nan 8.290 nan 0.000 0.542 23 T N 0.625 115.339 114.554 0.266 0.000 2.624 23 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 23 T C 2.561 177.384 174.700 0.206 0.000 1.041 23 T CA 2.278 64.551 62.100 0.289 0.000 1.159 23 T CB -0.737 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 0.523 115.112 114.554 0.058 0.000 2.812 24 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 24 T C 1.755 176.565 174.700 0.183 0.000 1.042 24 T CA 0.828 62.915 62.100 -0.022 0.000 1.140 24 T CB -0.561 68.161 68.868 -0.242 0.000 0.870 24 T HN 0.329 nan 8.240 nan 0.000 0.445 25 Y N 2.303 122.692 120.300 0.147 0.000 2.151 25 Y HA -0.070 4.480 4.550 -0.000 0.000 0.284 25 Y C 2.623 178.610 175.900 0.146 0.000 1.166 25 Y CA 0.828 59.013 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 -0.709 119.904 120.400 0.355 0.000 2.221 26 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 26 D C 1.942 178.489 176.300 0.412 0.000 0.982 26 D CA 1.371 55.567 54.000 0.327 0.000 0.857 26 D CB -0.083 40.953 40.800 0.392 0.000 0.934 26 D HN 0.362 nan 8.370 nan 0.000 0.475 27 A N -0.140 122.911 122.820 0.385 0.000 2.252 27 A HA 0.127 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 52.928 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 -0.616 115.272 115.700 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 0.734 nan 8.310 nan 0.000 0.647 29 S N 2.464 118.408 115.700 0.406 0.000 2.359 29 S HA -0.140 4.330 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 1.617 60.005 58.200 0.314 0.000 1.051 29 S CB -1.504 61.699 63.200 0.005 0.000 0.944 29 S HN 0.427 nan 8.310 nan 0.000 0.433 30 V N 3.780 123.765 119.914 0.118 0.000 2.252 30 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 30 V C -0.220 175.912 176.094 0.063 0.000 1.056 30 V CA 2.192 64.516 62.300 0.041 0.000 1.022 30 V CB -1.911 29.854 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 1.079 64.162 63.100 -0.028 0.000 0.804 31 P CB 0.121 31.527 31.700 -0.491 0.000 0.829 32 L N -3.776 117.454 121.223 0.012 0.000 2.575 32 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 32 L C 0.711 177.441 176.870 -0.233 0.000 1.075 32 L CA 0.223 55.015 54.840 -0.080 0.000 0.867 32 L CB -0.122 41.781 42.059 -0.260 0.000 1.097 32 L HN -0.089 nan 8.230 nan 0.000 0.485 33 Y N -0.574 119.799 120.300 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 1.130 39.628 38.460 0.063 0.000 1.361 33 Y HN -0.167 nan 8.280 nan 0.000 0.545 34 N N -1.130 117.724 118.700 0.256 0.000 2.732 34 N HA 0.678 5.418 4.740 -0.000 0.000 0.259 34 N C -1.772 173.751 175.510 0.022 0.000 1.402 34 N CA -1.065 52.082 53.050 0.161 0.000 0.829 34 N CB 1.939 40.554 38.487 0.213 0.000 1.495 34 N HN 0.363 nan 8.380 nan 0.000 0.511 35 R N 0.142 120.611 120.500 -0.053 0.000 2.892 35 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 35 R C 0.628 176.805 176.300 -0.206 0.000 1.025 35 R CA -0.806 55.191 56.100 -0.172 0.000 0.982 35 R CB 0.629 30.767 30.300 -0.269 0.000 1.185 35 R HN 0.411 nan 8.270 nan 0.000 0.484 36 L N -0.168 120.886 121.223 -0.281 0.000 2.043 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 36 L C 0.851 177.524 176.870 -0.329 0.000 1.075 36 L CA 1.448 56.084 54.840 -0.340 0.000 0.752 36 L CB -0.288 41.403 42.059 -0.612 0.000 0.891 36 L HN 0.272 nan 8.230 nan 0.000 0.432 37 V N -1.143 118.513 119.914 -0.431 0.000 2.960 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.315 37 V C -0.795 175.077 176.094 -0.370 0.000 1.087 37 V CA -0.722 61.331 62.300 -0.413 0.000 0.982 37 V CB 2.336 33.758 31.823 -0.669 0.000 1.039 37 V HN 0.077 nan 8.190 nan 0.000 0.437 38 E N 2.186 122.211 120.200 -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 2.265 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 0.892 120.837 119.950 -0.009 0.000 2.469 39 F HA 0.324 4.850 4.527 -0.000 0.000 0.332 39 F C 0.893 176.673 175.800 -0.032 0.000 1.103 39 F CA -0.712 57.282 58.000 -0.011 0.000 0.979 39 F CB 1.246 40.238 39.000 -0.013 0.000 1.137 39 F HN -0.014 nan 8.300 nan 0.000 0.463 40 K N 3.990 124.498 120.400 0.181 0.000 2.412 40 K HA 0.234 4.554 4.320 -0.000 0.000 0.284 40 K C -0.065 176.529 176.600 -0.009 0.000 1.046 40 K CA -0.182 56.141 56.287 0.060 0.000 0.999 40 K CB 0.276 32.811 32.500 0.059 0.000 0.941 40 K HN 0.577 nan 8.250 nan 0.000 0.474 41 I N 3.631 124.124 120.570 -0.127 0.000 2.919 41 I HA -0.227 3.943 4.170 -0.000 0.000 0.299 41 I C 1.434 177.461 176.117 -0.149 0.000 1.221 41 I CA 1.393 62.543 61.300 -0.250 0.000 1.424 41 I CB -0.101 37.667 38.000 -0.387 0.000 1.358 41 I HN 1.093 nan 8.210 nan 0.000 0.551 42 G N 3.709 112.430 108.800 -0.130 0.000 2.195 42 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.246 42 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.246 42 G C 0.247 175.107 174.900 -0.068 0.000 0.984 42 G CA 0.245 45.286 45.100 -0.099 0.000 0.633 42 G HN 0.873 nan 8.290 nan 0.000 0.525 43 T N -3.005 111.517 114.554 -0.052 0.000 2.773 43 T HA 0.683 5.033 4.350 -0.000 0.000 0.278 43 T C 0.616 175.274 174.700 -0.070 0.000 1.011 43 T CA 0.816 62.897 62.100 -0.031 0.000 1.014 43 T CB 1.740 70.617 68.868 0.016 0.000 1.293 43 T HN 0.996 nan 8.240 nan 0.000 0.554 44 T N -1.986 112.539 114.554 -0.049 0.000 3.331 44 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 44 T C -0.079 174.728 174.700 0.180 0.000 1.010 44 T CA -0.534 61.477 62.100 -0.150 0.000 0.928 44 T CB -0.364 68.422 68.868 -0.136 0.000 1.154 44 T HN 0.760 nan 8.240 nan 0.000 0.516 45 E N 2.177 122.533 120.200 0.262 0.000 2.156 45 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 45 E C 0.195 176.988 176.600 0.321 0.000 0.965 45 E CA -0.915 55.645 56.400 0.266 0.000 0.789 45 E CB 1.536 31.331 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 0.238 0.000 2.637 46 V HA 0.356 4.476 4.120 -0.000 0.000 0.296 46 V C -0.132 176.054 176.094 0.153 0.000 1.046 46 V CA -0.317 62.026 62.300 0.071 0.000 1.066 46 V CB 0.600 32.403 31.823 -0.035 0.000 0.968 46 V HN 0.485 nan 8.190 nan 0.000 0.483 47 I N 5.003 125.637 120.570 0.107 0.000 2.686 47 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 47 I C -2.511 173.736 176.117 0.217 0.000 1.114 47 I CA -2.514 58.900 61.300 0.189 0.000 1.038 47 I CB 2.312 40.391 38.000 0.132 0.000 1.238 47 I HN 0.539 nan 8.210 nan 0.000 0.420 48 P HA 0.114 nan 4.420 nan 0.000 0.265 48 P C -0.002 177.420 177.300 0.202 0.000 1.193 48 P CA 0.383 63.716 63.100 0.387 0.000 0.765 48 P CB 1.193 33.121 31.700 0.380 0.000 0.823 49 G N 1.714 110.560 108.800 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 0.698 175.415 174.900 -0.304 0.000 1.673 49 G CA -0.292 44.818 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 0.310 4.650 4.340 -0.000 0.000 0.215 50 L C 1.815 178.525 176.870 -0.266 0.000 1.119 50 L CA 0.692 55.245 54.840 -0.479 0.000 0.790 50 L CB -0.723 41.139 42.059 -0.328 0.000 0.919 50 L HN 0.367 nan 8.230 nan 0.000 0.443 51 A N -1.003 121.761 122.820 -0.093 0.000 2.260 51 A HA 0.216 4.536 4.320 -0.000 0.000 0.308 51 A C 1.303 179.017 177.584 0.217 0.000 1.254 51 A CA -0.422 51.693 52.037 0.129 0.000 0.874 51 A CB 0.304 19.481 19.000 0.295 0.000 1.153 51 A HN 0.322 nan 8.150 nan 0.000 0.527 52 E N 2.031 122.337 120.200 0.176 0.000 2.072 52 E HA -0.107 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 1.551 58.036 56.400 0.140 0.000 0.801 52 E CB 0.019 29.762 29.700 0.071 0.000 0.750 52 E HN 0.765 nan 8.360 nan 0.000 0.452 53 K N -1.797 118.775 120.400 0.287 0.000 2.579 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.284 53 K C -1.723 175.123 176.600 0.410 0.000 0.990 53 K CA -1.021 55.326 56.287 0.100 0.000 0.880 53 K CB 0.917 33.346 32.500 -0.119 0.000 1.488 53 K HN 0.089 nan 8.250 nan 0.000 0.425 54 W N -0.253 121.121 121.300 0.123 0.000 3.074 54 W HA 0.679 5.339 4.660 -0.000 0.000 0.332 54 W C -1.632 174.836 176.519 -0.085 0.000 1.253 54 W CA -0.609 56.697 57.345 -0.065 0.000 1.180 54 W CB 1.153 30.416 29.460 -0.329 0.000 1.445 54 W HN 0.606 nan 8.180 nan 0.000 0.573 55 E N 0.701 120.911 120.200 0.017 0.000 2.317 55 E HA 0.663 5.013 4.350 -0.000 0.000 0.270 55 E C -1.461 175.077 176.600 -0.104 0.000 0.885 55 E CA -1.115 55.261 56.400 -0.040 0.000 0.760 55 E CB 2.716 32.400 29.700 -0.027 0.000 1.227 55 E HN 0.379 nan 8.360 nan 0.000 0.434 56 V N 1.863 121.692 119.914 -0.143 0.000 2.540 56 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 56 V C -0.073 175.886 176.094 -0.225 0.000 1.035 56 V CA -0.958 61.137 62.300 -0.342 0.000 0.873 56 V CB 1.706 33.291 31.823 -0.397 0.000 0.992 56 V HN 0.855 nan 8.190 nan 0.000 0.428 57 S N 2.982 118.544 115.700 -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 -0.181 57.941 58.200 -0.129 0.000 1.021 57 S CB 0.897 64.037 63.200 -0.099 0.000 0.887 57 S HN 0.730 nan 8.310 nan 0.000 0.542 58 E N 1.430 121.592 120.200 -0.064 0.000 2.110 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 58 E C 1.552 178.129 176.600 -0.037 0.000 0.988 58 E CA 1.565 57.938 56.400 -0.044 0.000 0.804 58 E CB -0.439 29.243 29.700 -0.030 0.000 0.745 58 E HN 0.915 nan 8.360 nan 0.000 0.458 59 D N -0.942 119.436 120.400 -0.037 0.000 2.348 59 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 59 D C 1.282 177.568 176.300 -0.024 0.000 0.970 59 D CA 1.008 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 1.034 109.799 108.800 -0.058 0.000 2.153 60 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 60 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 60 G C 0.813 175.704 174.900 -0.015 0.000 0.994 60 G CA 0.585 45.646 45.100 -0.066 0.000 0.698 60 G HN 0.479 nan 8.290 nan 0.000 0.521 61 K N -0.421 119.964 120.400 -0.024 0.000 2.358 61 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 61 K C 0.183 176.816 176.600 0.054 0.000 1.030 61 K CA 0.620 56.924 56.287 0.028 0.000 1.097 61 K CB 0.820 33.326 32.500 0.009 0.000 0.862 61 K HN 0.280 nan 8.250 nan 0.000 0.534 62 T N 0.722 115.267 114.554 -0.016 0.000 2.906 62 T HA 0.328 4.678 4.350 -0.000 0.000 0.302 62 T C -1.333 173.337 174.700 -0.051 0.000 1.002 62 T CA -0.613 61.510 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 1.797 122.155 120.300 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 1.391 39.981 38.460 0.216 0.000 1.185 63 Y HN 0.476 nan 8.280 nan 0.000 0.476 64 T N 4.921 119.371 114.554 -0.175 0.000 2.786 64 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 64 T C -0.947 173.507 174.700 -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 68.830 68.868 -0.154 0.000 0.934 64 T HN 0.193 nan 8.240 nan 0.000 0.440 65 F N 2.171 122.139 119.950 0.030 0.000 2.469 65 F HA 0.366 4.893 4.527 -0.000 0.000 0.332 65 F C 0.894 176.614 175.800 -0.133 0.000 1.103 65 F CA -0.993 57.045 58.000 0.065 0.000 0.979 65 F CB 1.280 40.376 39.000 0.159 0.000 1.137 65 F HN 0.504 nan 8.300 nan 0.000 0.463 66 H N 5.089 124.342 119.070 0.306 0.000 2.623 66 H HA 0.323 4.879 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 0.876 30.701 29.762 0.105 0.000 1.389 66 H HN 0.418 nan 8.280 nan 0.000 0.469 67 L N 3.736 125.071 121.223 0.186 0.000 2.456 67 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 67 L C 1.269 178.166 176.870 0.045 0.000 1.189 67 L CA -0.110 54.781 54.840 0.086 0.000 0.846 67 L CB 0.361 42.454 42.059 0.055 0.000 1.111 67 L HN 0.490 nan 8.230 nan 0.000 0.475 68 R N 2.492 122.963 120.500 -0.049 0.000 2.531 68 R HA 0.433 4.773 4.340 -0.000 0.000 0.273 68 R C -0.802 175.454 176.300 -0.074 0.000 1.070 68 R CA -0.785 55.273 56.100 -0.070 0.000 1.112 68 R CB 0.964 31.172 30.300 -0.154 0.000 1.049 68 R HN 0.471 nan 8.270 nan 0.000 0.508 69 K N 0.351 120.731 120.400 -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 -0.238 56.040 56.287 -0.015 0.000 0.904 69 K CB 1.432 33.938 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 -0.260 44.854 45.100 0.023 0.000 0.775 70 G HN 0.306 nan 8.290 nan 0.000 0.501 71 V N 0.891 120.791 119.914 -0.023 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 -0.313 61.948 62.300 -0.065 0.000 0.872 71 V CB 1.221 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 3.853 124.318 120.400 0.109 0.000 2.118 72 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 72 K C -0.902 175.833 176.600 0.226 0.000 1.000 72 K CA -0.333 56.092 56.287 0.230 0.000 0.929 72 K CB 1.412 34.101 32.500 0.316 0.000 1.021 72 K HN 0.522 nan 8.250 nan 0.000 0.463 73 W N 0.588 122.035 121.300 0.246 0.000 2.509 73 W HA 0.260 4.919 4.660 -0.000 0.000 0.351 73 W C 0.609 177.145 176.519 0.029 0.000 1.107 73 W CA -0.416 56.955 57.345 0.043 0.000 1.264 73 W CB 0.597 30.108 29.460 0.084 0.000 1.312 73 W HN 0.566 nan 8.180 nan 0.000 0.608 74 H N 0.810 119.885 119.070 0.009 0.000 2.730 74 H HA 0.075 4.631 4.556 -0.000 0.000 0.376 74 H C -0.125 175.253 175.328 0.082 0.000 1.299 74 H CA -0.255 55.671 56.048 -0.204 0.000 1.447 74 H CB 0.653 30.224 29.762 -0.319 0.000 1.493 74 H HN 0.322 nan 8.280 nan 0.000 0.619 75 D N 0.589 121.118 120.400 0.215 0.000 2.362 75 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 75 D C -0.723 175.630 176.300 0.089 0.000 1.050 75 D CA -0.753 53.335 54.000 0.147 0.000 0.839 75 D CB 2.093 42.964 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 4.925 4.740 -0.000 0.000 0.290 76 N C 0.638 176.185 175.510 0.063 0.000 1.232 76 N CA -0.663 52.414 53.050 0.045 0.000 0.852 76 N CB 2.269 40.755 38.487 -0.002 0.000 1.313 76 N HN 0.323 nan 8.380 nan 0.000 0.522 77 K N 0.457 120.890 120.400 0.054 0.000 2.103 77 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 77 K C 0.527 177.174 176.600 0.079 0.000 1.048 77 K CA 1.438 57.757 56.287 0.054 0.000 0.930 77 K CB 0.133 32.661 32.500 0.047 0.000 0.716 77 K HN 0.595 nan 8.250 nan 0.000 0.444 78 E N -0.771 119.502 120.200 0.122 0.000 2.474 78 E HA 0.074 4.423 4.350 -0.000 0.000 0.195 78 E C -0.651 176.112 176.600 0.272 0.000 1.039 78 E CA -0.133 56.370 56.400 0.172 0.000 0.881 78 E CB 0.286 30.104 29.700 0.198 0.000 0.970 78 E HN 0.084 nan 8.360 nan 0.000 0.486 79 F N 0.780 120.739 119.950 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 7.005 126.857 120.400 -0.913 0.000 2.578 80 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 80 K C -2.735 173.296 176.600 -0.948 0.000 0.955 80 K CA -1.881 54.013 56.287 -0.656 0.000 0.825 80 K CB 2.164 34.501 32.500 -0.271 0.000 1.151 80 K HN 0.312 nan 8.250 nan 0.000 0.432 81 P HA -0.051 nan 4.420 nan 0.000 0.268 81 P C 0.300 177.531 177.300 -0.115 0.000 1.205 81 P CA 0.076 63.016 63.100 -0.266 0.000 0.771 81 P CB 1.181 32.968 31.700 0.146 0.000 0.858 82 T N 0.390 114.912 114.554 -0.054 0.000 3.023 82 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 82 T C 0.870 175.601 174.700 0.052 0.000 1.050 82 T CA -0.069 62.025 62.100 -0.010 0.000 1.088 82 T CB 0.097 68.955 68.868 -0.017 0.000 0.946 82 T HN 0.584 nan 8.240 nan 0.000 0.480 83 R N 0.333 120.891 120.500 0.096 0.000 2.939 83 R HA 0.801 5.141 4.340 -0.000 0.000 0.254 83 R C -0.762 175.678 176.300 0.234 0.000 1.123 83 R CA -1.049 55.131 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 0.121 120.456 120.200 0.225 0.000 2.700 84 E HA 0.217 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 0.590 30.378 29.700 0.146 0.000 1.284 84 E HN 0.308 nan 8.360 nan 0.000 0.557 85 L N 2.454 123.823 121.223 0.243 0.000 2.485 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 85 L C -0.589 176.394 176.870 0.189 0.000 1.207 85 L CA 0.429 55.427 54.840 0.264 0.000 0.855 85 L CB -0.080 41.953 42.059 -0.043 0.000 1.114 85 L HN 0.601 nan 8.230 nan 0.000 0.485 86 N N 2.926 121.756 118.700 0.217 0.000 2.825 86 N HA 0.401 5.141 4.740 -0.000 0.000 0.253 86 N C 0.039 175.634 175.510 0.141 0.000 1.426 86 N CA -0.300 52.837 53.050 0.145 0.000 0.851 86 N CB 0.887 39.452 38.487 0.129 0.000 1.470 86 N HN 0.524 nan 8.380 nan 0.000 0.517 87 A N -0.047 122.837 122.820 0.106 0.000 2.032 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 87 A C 1.226 178.874 177.584 0.107 0.000 1.165 87 A CA 1.809 53.903 52.037 0.095 0.000 0.645 87 A CB -0.803 18.236 19.000 0.065 0.000 0.807 87 A HN 0.735 nan 8.150 nan 0.000 0.453 88 D N 0.224 120.689 120.400 0.108 0.000 2.178 88 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 88 D C 1.216 177.610 176.300 0.157 0.000 0.980 88 D CA 1.300 55.364 54.000 0.107 0.000 0.842 88 D CB -0.279 40.564 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 2.407 178.876 176.300 0.281 0.000 0.986 89 D CA 0.578 54.737 54.000 0.265 0.000 0.829 89 D CB -0.221 40.826 40.800 0.412 0.000 0.983 89 D HN 0.060 nan 8.370 nan 0.000 0.453 90 V N 1.447 121.504 119.914 0.238 0.000 2.282 90 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 90 V C 2.774 179.031 176.094 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 2.167 178.366 176.094 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 1.672 121.651 119.950 0.049 0.000 2.069 92 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 92 F C 2.603 178.381 175.800 -0.037 0.000 1.113 92 F CA 1.938 59.939 58.000 0.002 0.000 1.214 92 F CB -0.738 38.245 39.000 -0.028 0.000 0.978 92 F HN 0.107 nan 8.300 nan 0.000 0.474 93 S N 0.405 115.937 115.700 -0.281 0.000 2.372 93 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 93 S C 1.882 176.129 174.600 -0.589 0.000 1.044 93 S CA 2.037 59.923 58.200 -0.523 0.000 1.050 93 S CB -0.893 62.104 63.200 -0.338 0.000 0.901 93 S HN 0.425 nan 8.310 nan 0.000 0.447 94 F N 1.056 120.907 119.950 -0.164 0.000 2.335 94 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 94 F C 2.244 177.911 175.800 -0.220 0.000 1.091 94 F CA 0.625 58.572 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 -0.041 0.000 2.117 95 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 95 D C 2.374 178.536 176.300 -0.230 0.000 0.982 95 D CA 1.012 54.963 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 -0.056 120.198 120.500 -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 -0.583 0.000 1.146 96 R CA 1.809 57.639 56.100 -0.450 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 -0.302 118.977 119.800 -0.869 0.000 2.062 97 Q HA -0.114 4.226 4.340 -0.000 0.000 0.196 97 Q C 2.109 177.609 176.000 -0.834 0.000 0.967 97 Q CA 1.340 56.355 55.803 -1.312 0.000 0.832 97 Q CB -0.045 27.781 28.738 -1.520 0.000 0.899 97 Q HN 0.282 nan 8.270 nan 0.000 0.442 98 K N 0.920 120.924 120.400 -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 -0.141 0.000 1.047 98 K CA 0.629 56.786 56.287 -0.216 0.000 0.937 98 K CB 0.086 32.630 32.500 0.072 0.000 0.718 98 K HN -0.025 nan 8.250 nan 0.000 0.438 99 N N 0.457 119.057 118.700 -0.167 0.000 2.401 99 N HA 0.068 4.808 4.740 -0.000 0.000 0.255 99 N C 0.021 175.280 175.510 -0.419 0.000 1.110 99 N CA 0.168 53.103 53.050 -0.192 0.000 0.949 99 N CB 1.522 39.955 38.487 -0.089 0.000 1.110 99 N HN 0.273 nan 8.380 nan 0.000 0.490 100 A N 3.509 126.012 122.820 -0.530 0.000 2.121 100 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 100 A C 1.629 179.049 177.584 -0.272 0.000 1.154 100 A CA 1.141 52.749 52.037 -0.715 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 -0.260 119.449 119.800 -0.152 0.000 2.398 101 Q HA 0.017 4.356 4.340 -0.000 0.000 0.204 101 Q C 0.576 176.575 176.000 -0.002 0.000 0.932 101 Q CA -0.273 55.498 55.803 -0.052 0.000 0.916 101 Q CB 0.001 28.718 28.738 -0.036 0.000 1.024 101 Q HN 0.637 nan 8.270 nan 0.000 0.504 102 N N 1.648 120.355 118.700 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 -1.089 52.017 53.050 0.092 0.000 0.904 102 N CB 1.154 39.707 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 -2.670 117.714 120.300 0.139 0.000 2.561 104 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 104 Y C 2.511 178.484 175.900 0.122 0.000 1.141 104 Y CA 0.779 58.960 58.100 0.134 0.000 1.303 104 Y CB -1.010 37.579 38.460 0.215 0.000 1.015 104 Y HN 0.109 nan 8.280 nan 0.000 0.547 105 H N 1.337 120.501 119.070 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 2.259 58.389 56.048 0.137 0.000 1.293 105 H CB 0.231 30.018 29.762 0.040 0.000 1.372 105 H HN 0.122 nan 8.280 nan 0.000 0.501 106 K N 0.332 120.817 120.400 0.141 0.000 2.404 106 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 106 K C 0.199 176.808 176.600 0.016 0.000 1.023 106 K CA 0.093 56.410 56.287 0.049 0.000 1.094 106 K CB -0.105 32.444 32.500 0.083 0.000 0.841 106 K HN 0.108 nan 8.250 nan 0.000 0.523 107 V N 2.618 122.571 119.914 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 0.448 62.792 62.300 0.072 0.000 1.126 107 V CB 0.464 32.407 31.823 0.200 0.000 0.934 107 V HN 0.546 nan 8.190 nan 0.000 0.487 108 S N 3.485 119.193 115.700 0.014 0.000 3.635 108 S HA -0.219 4.251 4.470 -0.000 0.000 0.328 108 S C 1.360 175.900 174.600 -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 -0.019 108.724 108.800 -0.095 0.000 2.299 109 G HA2 0.061 4.021 3.960 -0.000 0.000 0.237 109 G HA3 0.061 4.021 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 -0.447 108.142 108.800 -0.352 0.000 2.295 110 G HA2 0.067 4.027 3.960 -0.000 0.000 0.287 110 G HA3 0.067 4.027 3.960 -0.000 0.000 0.287 110 G C 0.360 174.833 174.900 -0.712 0.000 1.055 110 G CA 1.331 46.092 45.100 -0.565 0.000 0.922 110 G HN 2.089 nan 8.290 nan 0.000 0.503 111 S N 0.183 115.413 115.700 -0.783 0.000 3.158 111 S HA 0.525 4.995 4.470 -0.000 0.000 0.215 111 S C 0.467 174.704 174.600 -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 -0.330 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 4.765 4.550 -0.000 0.000 0.354 112 Y C 1.475 177.405 175.900 0.051 0.000 1.270 112 Y CA -0.570 57.510 58.100 -0.034 0.000 1.902 112 Y CB -0.407 38.021 38.460 -0.054 0.000 1.981 112 Y HN 0.629 nan 8.280 nan 0.000 0.428 113 E N 0.744 120.976 120.200 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 2.016 58.438 56.400 0.037 0.000 0.825 113 E CB -0.107 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 -0.578 119.725 120.300 0.005 0.000 2.114 114 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 114 Y C 2.148 177.884 175.900 -0.273 0.000 1.143 114 Y CA 1.840 59.841 58.100 -0.165 0.000 1.135 114 Y CB -0.625 37.634 38.460 -0.334 0.000 0.980 114 Y HN 0.179 nan 8.280 nan 0.000 0.499 115 F N 0.865 120.714 119.950 -0.169 0.000 2.043 115 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 115 F C 2.326 178.131 175.800 0.007 0.000 1.118 115 F CA 2.357 60.302 58.000 -0.092 0.000 1.202 115 F CB -0.412 38.646 39.000 0.097 0.000 0.965 115 F HN 0.053 nan 8.300 nan 0.000 0.482 116 E N -0.526 119.862 120.200 0.314 0.000 2.051 116 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 116 E C 2.445 179.079 176.600 0.057 0.000 0.991 116 E CA 1.260 57.782 56.400 0.203 0.000 0.799 116 E CB -0.857 28.964 29.700 0.203 0.000 0.748 116 E HN 0.508 nan 8.360 nan 0.000 0.449 117 G N 0.259 109.063 108.800 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 0.792 45.861 45.100 -0.051 0.000 0.760 117 G HN 0.185 nan 8.290 nan 0.000 0.557 118 M N 0.498 120.058 119.600 -0.068 0.000 2.618 118 M HA 0.212 4.692 4.480 -0.000 0.000 0.240 118 M C 1.733 178.000 176.300 -0.055 0.000 1.123 118 M CA 0.586 55.854 55.300 -0.053 0.000 1.060 118 M CB 0.279 32.826 32.600 -0.088 0.000 1.535 118 M HN 0.313 nan 8.290 nan 0.000 0.507 119 G N 1.134 109.902 108.800 -0.055 0.000 2.198 119 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 119 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 119 G C 0.650 175.496 174.900 -0.091 0.000 1.025 119 G CA 0.013 45.092 45.100 -0.036 0.000 0.769 119 G HN 0.487 nan 8.290 nan 0.000 0.507 120 L N -0.654 120.415 121.223 -0.257 0.000 2.131 120 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 120 L C 0.388 177.158 176.870 -0.166 0.000 1.092 120 L CA 1.756 56.336 54.840 -0.433 0.000 0.759 120 L CB -1.166 40.142 42.059 -1.251 0.000 0.903 120 L HN 0.211 nan 8.230 nan 0.000 0.435 121 P HA -0.204 nan 4.420 nan 0.000 0.218 121 P C 1.440 178.813 177.300 0.122 0.000 1.148 121 P CA 1.341 64.594 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 -0.902 119.333 120.200 0.059 0.000 2.190 122 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 122 E C 1.771 178.378 176.600 0.012 0.000 0.978 122 E CA 0.298 56.718 56.400 0.034 0.000 0.839 122 E CB -0.271 29.441 29.700 0.021 0.000 0.787 122 E HN 0.107 nan 8.360 nan 0.000 0.473 123 L N 1.244 122.459 121.223 -0.013 0.000 2.023 123 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 123 L C 0.994 177.832 176.870 -0.053 0.000 1.073 123 L CA 0.884 55.695 54.840 -0.050 0.000 0.745 123 L CB -0.077 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 0.250 120.817 120.570 -0.005 0.000 2.452 124 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 124 I C 1.482 177.647 176.117 0.081 0.000 1.079 124 I CA -0.027 61.309 61.300 0.059 0.000 1.387 124 I CB 1.463 39.589 38.000 0.209 0.000 1.404 124 I HN 0.125 nan 8.210 nan 0.000 0.522 125 S N 5.638 121.371 115.700 0.054 0.000 2.404 125 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 125 S C 0.417 175.051 174.600 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 -0.745 119.489 120.200 0.058 0.000 2.388 126 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 126 E C -1.791 174.805 176.600 -0.006 0.000 1.019 126 E CA -0.997 55.424 56.400 0.034 0.000 0.806 126 E CB 1.503 31.212 29.700 0.015 0.000 1.246 126 E HN -0.037 nan 8.360 nan 0.000 0.443 127 V N 2.488 122.364 119.914 -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 2.696 123.006 120.400 -0.151 0.000 2.168 128 K HA 0.360 4.680 4.320 -0.000 0.000 0.258 128 K C 0.158 176.708 176.600 -0.083 0.000 1.010 128 K CA -0.433 55.805 56.287 -0.082 0.000 0.929 128 K CB 1.111 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 2.733 123.112 120.400 -0.036 0.000 2.473 129 K HA 0.127 4.447 4.320 -0.000 0.000 0.246 129 K C 0.362 176.961 176.600 -0.001 0.000 1.011 129 K CA -0.296 55.983 56.287 -0.014 0.000 0.984 129 K CB 0.873 33.377 32.500 0.007 0.000 1.250 129 K HN 0.341 nan 8.250 nan 0.000 0.454 130 V N 2.384 122.298 119.914 -0.001 0.000 2.307 130 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 130 V C 0.475 176.582 176.094 0.022 0.000 1.045 130 V CA 1.897 64.202 62.300 0.008 0.000 1.024 130 V CB -0.740 31.087 31.823 0.005 0.000 0.651 130 V HN 0.991 nan 8.190 nan 0.000 0.449 131 D N -4.091 116.327 120.400 0.030 0.000 2.671 131 D HA 0.157 4.797 4.640 -0.000 0.000 0.273 131 D C -0.164 176.165 176.300 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 -0.180 nan 8.370 nan 0.000 0.424 132 D N -0.677 119.754 120.400 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 55.582 54.000 0.059 0.000 0.910 132 D CB -0.256 40.578 40.800 0.057 0.000 0.900 132 D HN 0.491 nan 8.370 nan 0.000 0.463 133 N N -1.771 116.974 118.700 0.075 0.000 2.299 133 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 133 N C -1.142 174.432 175.510 0.107 0.000 1.254 133 N CA -0.068 53.036 53.050 0.089 0.000 0.879 133 N CB 1.504 40.046 38.487 0.091 0.000 1.214 133 N HN -0.183 nan 8.380 nan 0.000 0.510 134 T N 0.408 115.007 114.554 0.075 0.000 3.031 134 T HA 0.359 4.709 4.350 -0.000 0.000 0.305 134 T C -0.721 173.989 174.700 0.016 0.000 0.985 134 T CA -0.434 61.683 62.100 0.028 0.000 1.008 134 T CB 2.067 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 0.038 0.000 2.769 135 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 135 V C -0.259 175.854 176.094 0.033 0.000 1.058 135 V CA -0.762 61.547 62.300 0.013 0.000 0.952 135 V CB 2.060 33.892 31.823 0.015 0.000 1.019 135 V HN 0.838 nan 8.190 nan 0.000 0.445 136 Q N 1.846 121.602 119.800 -0.073 0.000 2.285 136 Q HA 0.553 4.893 4.340 -0.000 0.000 0.269 136 Q C -2.050 173.891 176.000 -0.098 0.000 1.030 136 Q CA -0.469 55.335 55.803 0.002 0.000 0.788 136 Q CB 1.839 30.574 28.738 -0.004 0.000 1.266 136 Q HN 0.626 nan 8.270 nan 0.000 0.438 137 F N 2.646 122.702 119.950 0.176 0.000 2.404 137 F HA 0.445 4.972 4.527 -0.000 0.000 0.354 137 F C -0.367 175.492 175.800 0.097 0.000 1.122 137 F CA -0.671 57.412 58.000 0.138 0.000 1.080 137 F CB 1.628 40.775 39.000 0.245 0.000 1.131 137 F HN 0.220 nan 8.300 nan 0.000 0.471 138 V N 5.871 125.889 119.914 0.175 0.000 2.313 138 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 138 V C 0.028 176.152 176.094 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 3.449 124.676 121.223 0.005 0.000 2.416 139 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 139 L C 1.744 178.595 176.870 -0.030 0.000 1.093 139 L CA -0.376 54.422 54.840 -0.071 0.000 0.801 139 L CB 1.275 43.224 42.059 -0.185 0.000 1.191 139 L HN 0.737 nan 8.230 nan 0.000 0.459 140 T N -1.848 112.685 114.554 -0.035 0.000 3.088 140 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 140 T C 0.502 175.193 174.700 -0.016 0.000 1.122 140 T CA 0.041 62.131 62.100 -0.016 0.000 1.095 140 T CB -0.075 68.787 68.868 -0.010 0.000 0.930 140 T HN 0.759 nan 8.240 nan 0.000 0.508 141 R N -0.598 119.887 120.500 -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 54.107 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 1.035 32.775 31.700 0.066 0.000 0.888 143 E N 1.839 122.095 120.200 0.093 0.000 2.186 143 E HA 0.314 4.664 4.350 -0.000 0.000 0.255 143 E C 0.979 177.705 176.600 0.210 0.000 0.881 143 E CA -0.709 55.760 56.400 0.115 0.000 0.752 143 E CB 1.769 31.505 29.700 0.059 0.000 1.176 143 E HN 0.403 nan 8.360 nan 0.000 0.421 144 A N 6.338 129.282 122.820 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 1.532 53.713 52.037 0.239 0.000 0.638 144 A CB -1.139 18.005 19.000 0.241 0.000 0.831 144 A HN 0.473 nan 8.150 nan 0.000 0.450 145 P HA 0.080 nan 4.420 nan 0.000 0.255 145 P C 0.788 178.197 177.300 0.181 0.000 1.357 145 P CA -0.106 63.140 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 1.423 121.368 119.950 -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 1.215 59.095 58.000 -0.200 0.000 1.232 146 F CB -0.761 37.976 39.000 -0.438 0.000 0.987 146 F HN -0.164 nan 8.300 nan 0.000 0.475 147 L N 0.330 121.432 121.223 -0.201 0.000 1.990 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 147 L C 2.539 179.201 176.870 -0.347 0.000 1.072 147 L CA 2.275 56.942 54.840 -0.289 0.000 0.755 147 L CB -1.795 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 -0.121 0.000 1.186 148 A CA 1.898 53.917 52.037 -0.030 0.000 0.624 148 A CB -0.773 18.359 19.000 0.220 0.000 0.822 148 A HN 0.494 nan 8.150 nan 0.000 0.444 149 D N 0.135 120.458 120.400 -0.129 0.000 2.149 149 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 149 D C 1.751 177.841 176.300 -0.350 0.000 1.001 149 D CA 1.306 55.242 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 0.031 120.863 121.223 -0.652 0.000 2.362 150 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 150 L C 2.159 178.657 176.870 -0.620 0.000 1.134 150 L CA 0.641 55.039 54.840 -0.737 0.000 0.807 150 L CB -0.265 41.210 42.059 -0.973 0.000 0.927 150 L HN -0.022 nan 8.230 nan 0.000 0.447 151 A N -0.854 121.616 122.820 -0.584 0.000 2.218 151 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 151 A C 1.251 178.598 177.584 -0.395 0.000 1.168 151 A CA 0.025 51.688 52.037 -0.623 0.000 0.804 151 A CB -0.150 18.142 19.000 -1.181 0.000 0.834 151 A HN 0.211 nan 8.150 nan 0.000 0.482 152 M N 0.123 119.525 119.600 -0.330 0.000 2.198 152 M HA 0.072 4.552 4.480 -0.000 0.000 0.315 152 M C 0.539 176.573 176.300 -0.442 0.000 1.134 152 M CA -0.192 54.960 55.300 -0.247 0.000 1.171 152 M CB 0.347 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 1.342 121.474 120.400 -0.448 0.000 2.149 153 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 153 D C 1.554 177.572 176.300 -0.470 0.000 0.990 153 D CA 1.704 55.357 54.000 -0.578 0.000 0.839 153 D CB -0.264 39.827 40.800 -1.182 0.000 0.948 153 D HN 0.664 nan 8.370 nan 0.000 0.460 154 F N 1.099 120.800 119.950 -0.416 0.000 2.293 154 F HA 0.168 4.695 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 0.492 58.357 58.000 -0.224 0.000 1.375 154 F CB -0.516 38.424 39.000 -0.100 0.000 1.045 154 F HN -0.151 nan 8.300 nan 0.000 0.516 155 A N 0.435 122.526 122.820 -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 51.351 52.037 -0.918 0.000 0.898 155 A CB -1.209 17.258 19.000 -0.889 0.000 0.917 155 A HN 0.285 nan 8.150 nan 0.000 0.491 156 S N 0.099 115.524 115.700 -0.459 0.000 2.549 156 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 156 S C -0.023 174.408 174.600 -0.282 0.000 1.321 156 S CA -0.055 57.956 58.200 -0.314 0.000 1.054 156 S CB 0.357 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 3.700 124.217 120.570 -0.088 0.000 2.352 157 I HA 0.236 4.405 4.170 -0.000 0.000 0.290 157 I C 0.151 176.437 176.117 0.281 0.000 1.036 157 I CA 0.373 61.704 61.300 0.051 0.000 1.336 157 I CB 0.237 38.313 38.000 0.126 0.000 1.407 157 I HN 0.450 nan 8.210 nan 0.000 0.497 158 L N 4.196 125.547 121.223 0.213 0.000 2.387 158 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 158 L C 0.578 177.587 176.870 0.231 0.000 1.059 158 L CA -0.754 54.261 54.840 0.292 0.000 0.801 158 L CB 1.377 43.498 42.059 0.104 0.000 1.223 158 L HN 0.511 nan 8.230 nan 0.000 0.456 159 S N 0.362 115.928 115.700 -0.224 0.000 2.439 159 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 159 S C 0.742 175.062 174.600 -0.468 0.000 1.170 159 S CA -0.609 57.103 58.200 -0.814 0.000 1.054 159 S CB 0.793 63.145 63.200 -1.414 0.000 0.956 159 S HN 0.610 nan 8.310 nan 0.000 0.490 160 K N 4.764 124.939 120.400 -0.376 0.000 2.097 160 K HA -0.103 4.217 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 2.214 58.156 56.287 -0.575 0.000 0.933 160 K CB -0.380 31.947 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 1.870 178.383 176.600 -0.144 0.000 0.997 161 E CA 1.220 57.540 56.400 -0.133 0.000 0.804 161 E CB -0.426 29.285 29.700 0.019 0.000 0.757 161 E HN 0.420 nan 8.360 nan 0.000 0.448 162 Y N 0.962 120.899 120.300 -0.605 0.000 2.207 162 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 162 Y C 1.964 177.551 175.900 -0.522 0.000 1.156 162 Y CA 1.421 58.908 58.100 -1.022 0.000 1.182 162 Y CB -0.863 36.809 38.460 -1.313 0.000 0.979 162 Y HN 0.172 nan 8.280 nan 0.000 0.521 163 A N 0.026 122.512 122.820 -0.557 0.000 1.877 163 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 163 A C 2.053 179.514 177.584 -0.206 0.000 1.186 163 A CA 2.002 53.694 52.037 -0.575 0.000 0.620 163 A CB -0.859 17.552 19.000 -0.981 0.000 0.822 163 A HN 0.480 nan 8.150 nan 0.000 0.443 164 D N -0.020 120.247 120.400 -0.222 0.000 2.117 164 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 164 D C 2.299 178.579 176.300 -0.034 0.000 0.987 164 D CA 1.492 55.439 54.000 -0.088 0.000 0.829 164 D CB -0.512 40.236 40.800 -0.087 0.000 0.961 164 D HN 0.401 nan 8.370 nan 0.000 0.460 165 A N 1.259 124.069 122.820 -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 1.960 54.039 52.037 0.070 0.000 0.629 165 A CB -0.518 18.635 19.000 0.255 0.000 0.830 165 A HN 0.112 nan 8.150 nan 0.000 0.446 166 M N -1.389 118.152 119.600 -0.097 0.000 2.279 166 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 166 M C 2.133 178.420 176.300 -0.022 0.000 1.062 166 M CA 1.030 56.282 55.300 -0.080 0.000 1.099 166 M CB -1.258 31.219 32.600 -0.205 0.000 1.394 166 M HN 0.362 nan 8.290 nan 0.000 0.426 167 M N 0.418 120.012 119.600 -0.009 0.000 2.099 167 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 167 M C 1.969 178.242 176.300 -0.045 0.000 1.067 167 M CA 1.728 56.991 55.300 -0.061 0.000 1.124 167 M CB -0.665 31.901 32.600 -0.056 0.000 1.353 167 M HN 0.234 nan 8.290 nan 0.000 0.410 168 K N -0.428 119.962 120.400 -0.017 0.000 2.057 168 K HA -0.024 4.296 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 1.370 57.654 56.287 -0.005 0.000 0.935 168 K CB -0.265 32.242 32.500 0.012 0.000 0.715 168 K HN 0.304 nan 8.250 nan 0.000 0.439 169 A N 0.591 123.419 122.820 0.013 0.000 2.216 169 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 169 A C 1.474 179.063 177.584 0.009 0.000 1.160 169 A CA 1.089 53.139 52.037 0.022 0.000 0.725 169 A CB -0.735 18.291 19.000 0.042 0.000 0.784 169 A HN 0.473 nan 8.150 nan 0.000 0.472 170 G N -1.295 107.500 108.800 -0.010 0.000 2.153 170 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 170 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 170 G C 0.369 175.261 174.900 -0.014 0.000 0.994 170 G CA 0.962 46.050 45.100 -0.018 0.000 0.698 170 G HN 1.492 nan 8.290 nan 0.000 0.521 171 T N -2.191 112.359 114.554 -0.008 0.000 3.585 171 T HA 0.597 4.947 4.350 -0.000 0.000 0.252 171 T C -1.018 173.689 174.700 0.011 0.000 1.382 171 T CA -0.495 61.609 62.100 0.007 0.000 1.584 171 T CB 2.123 71.008 68.868 0.027 0.000 0.892 171 T HN 0.113 nan 8.240 nan 0.000 0.671 172 P HA -0.134 nan 4.420 nan 0.000 0.219 172 P C 0.972 178.386 177.300 0.189 0.000 1.146 172 P CA 1.217 64.380 63.100 0.105 0.000 0.808 172 P CB 0.369 31.975 31.700 -0.157 0.000 0.779 173 E N 0.973 121.236 120.200 0.104 0.000 2.160 173 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 173 E C 1.965 178.630 176.600 0.108 0.000 0.991 173 E CA 1.282 57.749 56.400 0.112 0.000 0.810 173 E CB -0.782 28.970 29.700 0.086 0.000 0.742 173 E HN 0.367 nan 8.360 nan 0.000 0.466 174 K N 0.161 120.605 120.400 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 0.796 57.134 56.287 0.085 0.000 0.938 174 K CB -0.191 32.359 32.500 0.083 0.000 0.737 174 K HN 0.094 nan 8.250 nan 0.000 0.458 175 L N 1.422 122.593 121.223 -0.087 0.000 2.083 175 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 175 L C 1.194 178.127 176.870 0.104 0.000 1.083 175 L CA 1.943 56.679 54.840 -0.174 0.000 0.752 175 L CB -0.146 41.709 42.059 -0.340 0.000 0.899 175 L HN 0.078 nan 8.230 nan 0.000 0.433 176 D N -1.264 119.215 120.400 0.132 0.000 2.305 176 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 176 D C 2.016 178.490 176.300 0.289 0.000 0.974 176 D CA 0.770 54.891 54.000 0.201 0.000 0.871 176 D CB 0.370 41.265 40.800 0.160 0.000 0.947 176 D HN 0.312 nan 8.370 nan 0.000 0.516 177 L N 0.274 121.651 121.223 0.257 0.000 2.357 177 L HA 0.142 4.481 4.340 -0.000 0.000 0.211 177 L C 0.289 177.308 176.870 0.248 0.000 1.075 177 L CA 0.669 55.687 54.840 0.296 0.000 0.830 177 L CB 0.103 42.300 42.059 0.230 0.000 0.996 177 L HN -0.159 nan 8.230 nan 0.000 0.467 178 N N 1.290 120.116 118.700 0.209 0.000 2.800 178 N HA 0.261 5.001 4.740 -0.000 0.000 0.240 178 N C -2.584 173.038 175.510 0.187 0.000 1.096 178 N CA -1.292 51.839 53.050 0.134 0.000 0.877 178 N CB 0.960 39.547 38.487 0.166 0.000 1.138 178 N HN 0.029 nan 8.380 nan 0.000 0.509 179 P HA 0.170 nan 4.420 nan 0.000 0.267 179 P C -0.446 176.875 177.300 0.034 0.000 1.205 179 P CA -0.180 63.017 63.100 0.162 0.000 0.765 179 P CB 0.987 32.768 31.700 0.135 0.000 0.828 180 I N 3.314 123.908 120.570 0.041 0.000 2.439 180 I HA 0.540 4.710 4.170 -0.000 0.000 0.283 180 I C 0.697 176.831 176.117 0.029 0.000 1.023 180 I CA 0.084 61.347 61.300 -0.060 0.000 1.100 180 I CB 1.704 39.453 38.000 -0.418 0.000 1.238 180 I HN 0.501 nan 8.210 nan 0.000 0.445 181 G N 2.315 110.925 108.800 -0.318 0.000 3.176 181 G HA2 0.543 4.503 3.960 -0.000 0.000 0.272 181 G HA3 0.543 4.503 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 0.145 68.728 68.868 -0.477 0.000 1.053 182 T HN 0.870 nan 8.240 nan 0.000 0.533 183 G N 2.874 111.690 108.800 0.027 0.000 2.699 183 G HA2 0.361 4.321 3.960 -0.000 0.000 0.246 183 G HA3 0.361 4.321 3.960 -0.000 0.000 0.246 183 G C -0.901 173.987 174.900 -0.020 0.000 1.219 183 G CA -0.952 44.236 45.100 0.147 0.000 0.866 183 G HN 0.108 nan 8.290 nan 0.000 0.572 184 P HA -0.064 nan 4.420 nan 0.000 0.219 184 P C 0.028 176.916 177.300 -0.685 0.000 1.146 184 P CA 1.136 63.530 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 0.006 119.829 119.950 -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 -0.335 0.000 1.056 185 F CA -0.786 57.101 58.000 -0.187 0.000 0.964 185 F CB 1.496 40.362 39.000 -0.225 0.000 1.258 185 F HN -0.227 nan 8.300 nan 0.000 0.484 186 Q N 1.742 121.488 119.800 -0.089 0.000 2.285 186 Q HA 0.447 4.787 4.340 -0.000 0.000 0.269 186 Q C -1.546 174.431 176.000 -0.040 0.000 1.030 186 Q CA -0.866 54.692 55.803 -0.408 0.000 0.788 186 Q CB 2.323 30.549 28.738 -0.853 0.000 1.266 186 Q HN 0.743 nan 8.270 nan 0.000 0.438 187 L N 3.223 124.431 121.223 -0.025 0.000 2.559 187 L HA -0.078 4.262 4.340 -0.000 0.000 0.274 187 L C 0.819 177.590 176.870 -0.164 0.000 1.205 187 L CA 0.812 55.568 54.840 -0.140 0.000 0.907 187 L CB 1.011 42.888 42.059 -0.303 0.000 1.153 187 L HN 1.023 nan 8.230 nan 0.000 0.490 188 Q N 3.475 123.163 119.800 -0.187 0.000 2.481 188 Q HA 0.108 4.448 4.340 -0.000 0.000 0.219 188 Q C 0.026 175.957 176.000 -0.115 0.000 0.920 188 Q CA 0.242 55.977 55.803 -0.113 0.000 0.915 188 Q CB 0.747 29.442 28.738 -0.071 0.000 1.057 188 Q HN 0.758 nan 8.270 nan 0.000 0.581 189 Q N -0.519 119.190 119.800 -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 -0.727 55.023 55.803 -0.087 0.000 0.848 189 Q CB 2.027 30.728 28.738 -0.062 0.000 1.390 189 Q HN 0.234 nan 8.270 nan 0.000 0.401 190 Y N 2.550 122.773 120.300 -0.128 0.000 2.329 190 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 190 Y C -1.580 174.320 175.900 -0.001 0.000 0.992 190 Y CA -0.451 57.612 58.100 -0.062 0.000 1.151 190 Y CB 1.765 40.226 38.460 0.002 0.000 1.150 190 Y HN 0.576 nan 8.280 nan 0.000 0.450 191 Q N 5.295 124.834 119.800 -0.435 0.000 2.400 191 Q HA 0.310 4.650 4.340 -0.000 0.000 0.255 191 Q C -0.669 174.917 176.000 -0.689 0.000 1.008 191 Q CA -1.181 54.350 55.803 -0.453 0.000 0.841 191 Q CB 1.164 29.788 28.738 -0.189 0.000 1.220 191 Q HN 0.499 nan 8.270 nan 0.000 0.474 192 K N 2.841 122.766 120.400 -0.792 0.000 2.513 192 K HA -0.173 4.147 4.320 -0.000 0.000 0.275 192 K C -0.123 176.380 176.600 -0.162 0.000 1.025 192 K CA 0.766 56.756 56.287 -0.496 0.000 1.125 192 K CB -0.068 32.309 32.500 -0.205 0.000 0.843 192 K HN 0.592 nan 8.250 nan 0.000 0.486 193 D N 0.561 120.974 120.400 0.023 0.000 2.882 193 D HA -0.251 4.389 4.640 -0.000 0.000 0.229 193 D C 0.259 176.580 176.300 0.035 0.000 1.167 193 D CA 1.315 55.356 54.000 0.068 0.000 0.759 193 D CB -0.792 40.033 40.800 0.041 0.000 1.088 193 D HN 0.533 nan 8.370 nan 0.000 0.425 194 S N -1.340 114.377 115.700 0.027 0.000 4.098 194 S HA 0.254 4.724 4.470 -0.000 0.000 0.193 194 S C 0.029 174.664 174.600 0.058 0.000 1.049 194 S CA 0.076 58.285 58.200 0.015 0.000 1.034 194 S CB 1.062 64.241 63.200 -0.034 0.000 1.380 194 S HN 0.198 nan 8.310 nan 0.000 0.629 195 R N 0.209 120.744 120.500 0.059 0.000 2.698 195 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 195 R C -1.652 174.739 176.300 0.151 0.000 1.001 195 R CA -0.459 55.703 56.100 0.103 0.000 0.896 195 R CB 1.964 32.289 30.300 0.042 0.000 1.218 195 R HN 0.298 nan 8.270 nan 0.000 0.462 196 I N 2.038 122.697 120.570 0.148 0.000 2.466 196 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 196 I C -0.447 175.531 176.117 -0.232 0.000 1.026 196 I CA -0.846 60.446 61.300 -0.014 0.000 1.078 196 I CB 2.138 40.079 38.000 -0.099 0.000 1.249 196 I HN 0.352 nan 8.210 nan 0.000 0.429 197 R N 5.499 125.786 120.500 -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 0.775 121.012 120.300 -0.106 0.000 2.499 198 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 198 Y C 0.121 176.031 175.900 0.017 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 -0.220 0.000 1.245 198 Y HN 0.105 nan 8.280 nan 0.000 0.461 199 K N 1.232 121.777 120.400 0.242 0.000 2.203 199 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 199 K C -0.604 176.184 176.600 0.314 0.000 0.944 199 K CA -0.895 55.526 56.287 0.222 0.000 0.829 199 K CB 2.036 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 2.312 125.282 122.820 0.251 0.000 2.477 200 A HA 0.191 4.511 4.320 -0.000 0.000 0.246 200 A C -0.450 177.166 177.584 0.053 0.000 1.078 200 A CA -0.133 51.914 52.037 0.017 0.000 0.770 200 A CB -0.245 18.718 19.000 -0.061 0.000 1.011 200 A HN 0.531 nan 8.150 nan 0.000 0.494 201 F N 2.381 122.206 119.950 -0.208 0.000 2.445 201 F HA 0.196 4.723 4.527 -0.000 0.000 0.359 201 F C 0.866 176.650 175.800 -0.028 0.000 1.101 201 F CA -1.097 56.848 58.000 -0.091 0.000 1.177 201 F CB 0.581 39.556 39.000 -0.040 0.000 1.110 201 F HN 0.755 nan 8.300 nan 0.000 0.522 202 D N 3.619 123.846 120.400 -0.289 0.000 2.149 202 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 202 D C 1.788 177.771 176.300 -0.528 0.000 0.972 202 D CA 1.216 55.026 54.000 -0.317 0.000 0.835 202 D CB 0.002 40.695 40.800 -0.179 0.000 0.966 202 D HN 0.755 nan 8.370 nan 0.000 0.476 203 G N 0.086 108.202 108.800 -1.140 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 0.199 174.718 174.900 -0.634 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 2.066 121.979 120.300 -0.645 0.000 2.712 204 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 204 Y C 1.579 177.432 175.900 -0.077 0.000 1.225 204 Y CA -1.546 56.527 58.100 -0.045 0.000 1.499 204 Y CB 0.422 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 4.923 125.942 121.300 -0.469 0.000 2.425 205 W HA 0.113 4.773 4.660 -0.000 0.000 0.277 205 W C 0.344 176.508 176.519 -0.592 0.000 1.231 205 W CA 0.671 57.740 57.345 -0.461 0.000 1.248 205 W CB -1.111 28.145 29.460 -0.341 0.000 1.117 205 W HN 0.661 nan 8.180 nan 0.000 0.568 206 G N 1.146 108.712 108.800 -2.057 0.000 2.782 206 G HA2 0.312 4.272 3.960 -0.000 0.000 0.201 206 G HA3 0.312 4.272 3.960 -0.000 0.000 0.201 206 G C -0.723 173.848 174.900 -0.548 0.000 1.374 206 G CA -0.578 43.702 45.100 -1.367 0.000 1.039 206 G HN -0.079 nan 8.290 nan 0.000 0.576 207 T N 1.815 116.218 114.554 -0.251 0.000 2.751 207 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 207 T C -0.069 174.655 174.700 0.041 0.000 0.919 207 T CA -0.242 61.816 62.100 -0.071 0.000 1.136 207 T CB 0.424 69.257 68.868 -0.058 0.000 0.875 207 T HN 0.447 nan 8.240 nan 0.000 0.532 208 K N 4.527 124.937 120.400 0.017 0.000 2.485 208 K HA 0.201 4.521 4.320 -0.000 0.000 0.277 208 K C -2.307 174.235 176.600 -0.097 0.000 0.990 208 K CA -1.723 54.545 56.287 -0.031 0.000 0.994 208 K CB -0.726 31.742 32.500 -0.052 0.000 0.906 208 K HN 0.276 nan 8.250 nan 0.000 0.488 209 P HA 0.015 nan 4.420 nan 0.000 0.271 209 P C -0.469 176.804 177.300 -0.045 0.000 1.216 209 P CA -0.235 62.773 63.100 -0.154 0.000 0.776 209 P CB 0.856 32.328 31.700 -0.380 0.000 0.881 210 Q N 0.865 120.679 119.800 0.023 0.000 2.488 210 Q HA 0.063 4.403 4.340 -0.000 0.000 0.211 210 Q C 0.397 176.441 176.000 0.073 0.000 0.967 210 Q CA 0.452 56.280 55.803 0.041 0.000 0.926 210 Q CB 0.027 28.793 28.738 0.046 0.000 0.992 210 Q HN 0.444 nan 8.270 nan 0.000 0.506 211 I N 1.684 122.330 120.570 0.127 0.000 2.325 211 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 211 I C 0.429 176.657 176.117 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 39.358 38.000 0.270 0.000 1.401 211 I HN -0.017 nan 8.210 nan 0.000 0.485 212 D N 3.721 124.198 120.400 0.129 0.000 2.194 212 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 212 D C 0.365 176.765 176.300 0.166 0.000 0.964 212 D CA 1.332 55.403 54.000 0.118 0.000 0.846 212 D CB 0.385 41.227 40.800 0.071 0.000 0.962 212 D HN 0.438 nan 8.370 nan 0.000 0.490 213 T N 0.535 115.181 114.554 0.153 0.000 2.921 213 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 213 T C -1.025 173.731 174.700 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 4.448 125.702 121.223 0.053 0.000 2.313 214 L HA 0.832 5.172 4.340 -0.000 0.000 0.283 214 L C -1.290 175.646 176.870 0.110 0.000 1.013 214 L CA -0.534 54.281 54.840 -0.042 0.000 0.816 214 L CB 1.379 43.172 42.059 -0.443 0.000 1.236 214 L HN 0.494 nan 8.230 nan 0.000 0.419 215 V N 5.194 125.195 119.914 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 0.203 0.000 0.865 215 V CB 1.562 33.438 31.823 0.089 0.000 0.995 215 V HN 0.472 nan 8.190 nan 0.000 0.424 216 F N 2.349 122.376 119.950 0.129 0.000 2.385 216 F HA 0.488 5.015 4.527 -0.000 0.000 0.360 216 F C 0.764 176.606 175.800 0.070 0.000 1.122 216 F CA -0.682 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 5.544 121.311 115.700 0.112 0.000 2.434 217 S HA 0.473 4.943 4.470 -0.000 0.000 0.318 217 S C 0.031 174.621 174.600 -0.017 0.000 1.062 217 S CA -0.613 57.609 58.200 0.036 0.000 1.116 217 S CB -0.345 62.841 63.200 -0.023 0.000 0.977 217 S HN 0.430 nan 8.310 nan 0.000 0.480 218 I N 5.382 125.979 120.570 0.046 0.000 2.691 218 I HA 0.043 4.213 4.170 -0.000 0.000 0.288 218 I C 0.173 176.270 176.117 -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 38.053 38.000 0.091 0.000 1.435 218 I HN 0.465 nan 8.210 nan 0.000 0.551 219 T N 8.250 122.749 114.554 -0.091 0.000 3.060 219 T HA 0.225 4.575 4.350 -0.000 0.000 0.367 219 T C -1.424 173.215 174.700 -0.101 0.000 1.229 219 T CA -1.017 61.027 62.100 -0.093 0.000 1.104 219 T CB 1.246 70.044 68.868 -0.116 0.000 1.083 219 T HN 0.438 nan 8.240 nan 0.000 0.524 220 P HA -0.025 nan 4.420 nan 0.000 0.226 220 P C 0.168 177.413 177.300 -0.091 0.000 1.153 220 P CA 0.648 63.696 63.100 -0.086 0.000 0.777 220 P CB 0.308 31.967 31.700 -0.069 0.000 0.794 221 D N -0.152 120.201 120.400 -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 1.247 42.012 40.800 -0.059 0.000 1.082 221 D HN -0.123 nan 8.370 nan 0.000 0.480 222 A N 3.207 125.987 122.820 -0.066 0.000 1.917 222 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 222 A C 2.129 179.704 177.584 -0.015 0.000 1.182 222 A CA 2.304 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 -0.462 115.232 115.700 -0.009 0.000 2.383 223 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 223 S C 1.717 176.331 174.600 0.024 0.000 1.026 223 S CA 1.395 59.613 58.200 0.030 0.000 0.981 223 S CB -0.912 62.289 63.200 0.002 0.000 0.818 223 S HN 0.280 nan 8.310 nan 0.000 0.472 224 V N 2.411 122.315 119.914 -0.017 0.000 2.427 224 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 224 V C 2.900 178.974 176.094 -0.033 0.000 1.051 224 V CA 1.693 63.972 62.300 -0.035 0.000 1.048 224 V CB -0.803 30.991 31.823 -0.049 0.000 0.666 224 V HN 0.436 nan 8.190 nan 0.000 0.456 225 R N -0.957 119.523 120.500 -0.033 0.000 2.083 225 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 225 R C 2.369 178.687 176.300 0.030 0.000 1.137 225 R CA 2.095 58.166 56.100 -0.049 0.000 0.951 225 R CB -0.606 29.638 30.300 -0.093 0.000 0.851 225 R HN 0.544 nan 8.270 nan 0.000 0.434 226 Y N 1.433 121.677 120.300 -0.094 0.000 2.181 226 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 226 Y C 2.241 178.098 175.900 -0.072 0.000 1.146 226 Y CA 0.831 58.882 58.100 -0.081 0.000 1.164 226 Y CB -0.833 37.583 38.460 -0.073 0.000 0.982 226 Y HN 0.060 nan 8.280 nan 0.000 0.515 227 A N 0.546 123.308 122.820 -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 2.432 54.355 52.037 -0.190 0.000 0.629 227 A CB -0.776 18.152 19.000 -0.119 0.000 0.830 227 A HN 0.499 nan 8.150 nan 0.000 0.446 228 K N -0.673 119.677 120.400 -0.084 0.000 2.152 228 K HA -0.061 4.259 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 1.194 57.437 56.287 -0.072 0.000 0.933 228 K CB -0.348 32.111 32.500 -0.069 0.000 0.721 228 K HN 0.492 nan 8.250 nan 0.000 0.447 229 L N 1.176 122.378 121.223 -0.034 0.000 2.017 229 L HA -0.278 4.061 4.340 -0.000 0.000 0.208 229 L C 2.449 179.303 176.870 -0.025 0.000 1.073 229 L CA 1.545 56.384 54.840 -0.002 0.000 0.745 229 L CB -0.238 41.882 42.059 0.101 0.000 0.894 229 L HN 0.336 nan 8.230 nan 0.000 0.432 230 Q N -0.269 119.479 119.800 -0.088 0.000 2.050 230 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 230 Q C 1.700 177.648 176.000 -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 -0.022 4.298 4.320 -0.000 0.000 0.193 231 K C 0.249 176.819 176.600 -0.051 0.000 1.026 231 K CA 0.024 56.270 56.287 -0.068 0.000 1.063 231 K CB -0.277 32.180 32.500 -0.071 0.000 0.839 231 K HN 0.301 nan 8.250 nan 0.000 0.505 232 N N 1.700 120.373 118.700 -0.046 0.000 2.693 232 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 232 N C 0.011 175.498 175.510 -0.039 0.000 1.119 232 N CA 0.584 53.613 53.050 -0.036 0.000 0.717 232 N CB -0.411 38.059 38.487 -0.028 0.000 1.071 232 N HN 0.445 nan 8.380 nan 0.000 0.555 233 E N -0.670 119.503 120.200 -0.046 0.000 2.427 233 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 233 E C 0.037 176.607 176.600 -0.051 0.000 1.028 233 E CA 0.449 56.822 56.400 -0.045 0.000 0.864 233 E CB 0.330 30.001 29.700 -0.048 0.000 0.813 233 E HN 0.329 nan 8.360 nan 0.000 0.514 234 c N -0.083 118.483 118.600 -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 1.746 44.198 42.510 -0.096 0.000 1.924 234 c HN 0.244 nan 8.230 nan 0.000 0.471 235 Q N 0.901 120.660 119.800 -0.070 0.000 2.391 235 Q HA 0.313 4.653 4.340 -0.000 0.000 0.211 235 Q C -0.086 175.874 176.000 -0.067 0.000 0.908 235 Q CA 0.786 56.552 55.803 -0.061 0.000 0.920 235 Q CB 0.423 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 -0.059 0.000 2.841 236 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 236 V C -0.794 175.285 176.094 -0.025 0.000 1.090 236 V CA -0.922 61.365 62.300 -0.022 0.000 0.930 236 V CB 1.961 33.830 31.823 0.078 0.000 1.014 236 V HN 0.300 nan 8.190 nan 0.000 0.425 237 M N 3.801 123.352 119.600 -0.082 0.000 2.470 237 M HA 0.851 5.331 4.480 -0.000 0.000 0.285 237 M C -3.278 172.890 176.300 -0.221 0.000 1.213 237 M CA -1.412 53.745 55.300 -0.239 0.000 0.901 237 M CB 3.221 35.702 32.600 -0.198 0.000 1.718 237 M HN 0.396 nan 8.290 nan 0.000 0.469 238 P HA 0.453 nan 4.420 nan 0.000 0.288 238 P C -1.360 175.640 177.300 -0.499 0.000 1.300 238 P CA -0.177 62.570 63.100 -0.588 0.000 0.910 238 P CB 0.651 31.671 31.700 -1.134 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 -1.784 174.083 175.900 -0.054 0.000 1.476 239 Y CA -0.626 57.467 58.100 -0.012 0.000 0.866 239 Y CB -3.137 35.277 38.460 -0.078 0.000 1.331 239 Y HN 0.342 nan 8.280 nan 0.000 0.403 240 P HA 0.006 nan 4.420 nan 0.000 0.271 240 P C 0.398 177.657 177.300 -0.069 0.000 1.218 240 P CA -0.236 62.821 63.100 -0.071 0.000 0.780 240 P CB 0.926 32.545 31.700 -0.134 0.000 0.901 241 N N 3.183 121.819 118.700 -0.107 0.000 2.447 241 N HA 0.009 4.749 4.740 -0.000 0.000 0.263 241 N C -1.458 173.974 175.510 -0.129 0.000 1.226 241 N CA -1.330 51.660 53.050 -0.100 0.000 0.906 241 N CB 0.238 38.673 38.487 -0.087 0.000 1.060 241 N HN 0.193 nan 8.380 nan 0.000 0.468 242 P HA -0.168 nan 4.420 nan 0.000 0.217 242 P C 0.794 178.014 177.300 -0.133 0.000 1.151 242 P CA 1.736 64.766 63.100 -0.116 0.000 0.849 242 P CB 0.174 31.840 31.700 -0.056 0.000 0.787 243 A N -0.023 122.736 122.820 -0.102 0.000 1.908 243 A HA -0.232 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 0.077 120.395 120.400 -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 1.462 121.854 120.570 -0.297 0.000 2.118 245 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 245 I C 2.529 178.497 176.117 -0.249 0.000 1.070 245 I CA 0.908 61.985 61.300 -0.372 0.000 1.327 245 I CB -1.413 36.274 38.000 -0.522 0.000 1.034 245 I HN -0.052 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 2.628 54.607 52.037 -0.098 0.000 0.650 246 A CB -0.928 18.034 19.000 -0.064 0.000 0.836 246 A HN 0.413 nan 8.150 nan 0.000 0.454 247 R N -1.121 119.350 120.500 -0.048 0.000 2.094 247 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 247 R C 2.380 178.690 176.300 0.015 0.000 1.137 247 R CA 1.955 58.067 56.100 0.020 0.000 0.943 247 R CB -0.539 29.833 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 32.206 32.600 -0.284 0.000 1.365 248 M HN 0.062 nan 8.290 nan 0.000 0.406 249 K N 0.068 120.432 120.400 -0.060 0.000 2.002 249 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 249 K C 2.027 178.627 176.600 -0.001 0.000 1.048 249 K CA 1.187 57.459 56.287 -0.025 0.000 0.930 249 K CB -0.450 32.031 32.500 -0.031 0.000 0.714 249 K HN 0.449 nan 8.250 nan 0.000 0.438 250 Q N 1.145 120.945 119.800 0.000 0.000 2.124 250 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 250 Q C 0.530 176.544 176.000 0.023 0.000 0.977 250 Q CA 0.697 56.507 55.803 0.012 0.000 0.850 250 Q CB -0.600 28.146 28.738 0.012 0.000 0.901 250 Q HN 0.277 nan 8.270 nan 0.000 0.429 251 D N 1.067 121.490 120.400 0.038 0.000 2.434 251 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 251 D C 0.411 176.732 176.300 0.035 0.000 1.185 251 D CA 0.202 54.232 54.000 0.050 0.000 0.886 251 D CB 0.891 41.750 40.800 0.098 0.000 1.148 251 D HN -0.167 nan 8.370 nan 0.000 0.483 252 K N 1.036 121.452 120.400 0.026 0.000 2.296 252 K HA -0.047 4.272 4.320 -0.000 0.000 0.200 252 K C 1.846 178.459 176.600 0.022 0.000 1.048 252 K CA 0.597 56.897 56.287 0.021 0.000 0.966 252 K CB 0.119 32.628 32.500 0.015 0.000 0.754 252 K HN 0.375 nan 8.250 nan 0.000 0.466 253 S N -0.232 115.482 115.700 0.023 0.000 2.562 253 S HA 0.119 4.589 4.470 -0.000 0.000 0.221 253 S C 0.569 175.184 174.600 0.026 0.000 0.975 253 S CA -0.013 58.199 58.200 0.019 0.000 0.918 253 S CB 0.030 63.236 63.200 0.011 0.000 0.772 253 S HN -0.063 nan 8.310 nan 0.000 0.531 254 I N 3.196 123.788 120.570 0.037 0.000 2.378 254 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 254 I C -0.480 175.654 176.117 0.029 0.000 0.992 254 I CA -0.758 60.565 61.300 0.038 0.000 1.154 254 I CB 1.318 39.357 38.000 0.064 0.000 1.315 254 I HN 0.139 nan 8.210 nan 0.000 0.448 255 N N 7.305 126.020 118.700 0.025 0.000 2.678 255 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 255 N C -0.845 174.688 175.510 0.038 0.000 1.038 255 N CA -0.397 52.673 53.050 0.034 0.000 0.932 255 N CB 0.606 39.117 38.487 0.040 0.000 1.176 255 N HN 0.445 nan 8.380 nan 0.000 0.511 256 L N 4.765 126.013 121.223 0.042 0.000 2.433 256 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 256 L C -0.278 176.661 176.870 0.116 0.000 1.120 256 L CA 0.271 55.149 54.840 0.063 0.000 0.879 256 L CB -0.354 41.727 42.059 0.036 0.000 1.232 256 L HN 0.524 nan 8.230 nan 0.000 0.454 257 M N 5.477 125.154 119.600 0.129 0.000 2.180 257 M HA 0.281 4.761 4.480 -0.000 0.000 0.358 257 M C 0.143 176.535 176.300 0.154 0.000 1.233 257 M CA -0.004 55.379 55.300 0.139 0.000 1.114 257 M CB 1.401 34.100 32.600 0.164 0.000 1.594 257 M HN 0.528 nan 8.290 nan 0.000 0.467 258 E N 4.691 124.949 120.200 0.096 0.000 2.343 258 E HA 0.804 5.154 4.350 -0.000 0.000 0.270 258 E C -1.648 174.898 176.600 -0.091 0.000 0.895 258 E CA -0.945 55.432 56.400 -0.038 0.000 0.767 258 E CB 3.014 32.718 29.700 0.006 0.000 1.248 258 E HN 0.807 nan 8.360 nan 0.000 0.440 259 M N 3.121 122.607 119.600 -0.189 0.000 2.426 259 M HA 0.345 4.825 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 53.419 55.300 -0.125 0.000 0.933 259 M CB 2.634 35.191 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 -0.254 177.001 177.300 -0.076 0.000 1.216 260 P CA 0.138 63.174 63.100 -0.107 0.000 0.771 260 P CB 0.610 32.259 31.700 -0.084 0.000 0.864 261 G N 1.946 110.714 108.800 -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 -0.651 174.253 174.900 0.007 0.000 1.189 261 G CA -0.440 44.660 45.100 0.001 0.000 0.881 261 G HN 0.516 nan 8.290 nan 0.000 0.535 262 L N 1.519 122.779 121.223 0.062 0.000 2.892 262 L HA 0.393 4.733 4.340 -0.000 0.000 0.251 262 L C -0.378 176.649 176.870 0.262 0.000 1.339 262 L CA -0.730 54.168 54.840 0.096 0.000 0.900 262 L CB -0.524 41.591 42.059 0.093 0.000 1.246 262 L HN 0.703 nan 8.230 nan 0.000 0.524 263 N N -0.408 118.455 118.700 0.271 0.000 2.697 263 N HA 0.805 5.545 4.740 -0.000 0.000 0.272 263 N C -1.317 174.487 175.510 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 -2.461 117.724 119.914 0.452 0.000 3.147 264 V HA 0.941 5.061 4.120 -0.000 0.000 0.306 264 V C -0.091 176.086 176.094 0.138 0.000 1.209 264 V CA -0.892 61.622 62.300 0.357 0.000 1.023 264 V CB 1.797 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 1.302 110.177 108.800 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 0.082 0.000 1.416 265 G CA -0.563 44.563 45.100 0.042 0.000 1.005 265 G HN 1.227 nan 8.290 nan 0.000 0.509 266 Y N 0.113 120.411 120.300 -0.004 0.000 2.689 266 Y HA 0.766 5.316 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 -1.879 56.203 58.100 -0.030 0.000 1.055 266 Y CB 1.631 40.062 38.460 -0.050 0.000 1.304 266 Y HN 0.563 nan 8.280 nan 0.000 0.455 267 L N 2.050 123.355 121.223 0.136 0.000 2.287 267 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 267 L C -0.689 176.148 176.870 -0.055 0.000 1.022 267 L CA -0.087 54.757 54.840 0.006 0.000 0.814 267 L CB 1.538 43.551 42.059 -0.077 0.000 1.217 267 L HN 0.743 nan 8.230 nan 0.000 0.420 268 S N 4.114 119.836 115.700 0.036 0.000 2.513 268 S HA 0.453 4.922 4.470 -0.000 0.000 0.276 268 S C -0.981 173.620 174.600 0.002 0.000 1.254 268 S CA -0.159 58.060 58.200 0.032 0.000 1.053 268 S CB 0.310 63.585 63.200 0.124 0.000 0.958 268 S HN 0.363 nan 8.310 nan 0.000 0.491 269 Y N 2.515 122.890 120.300 0.125 0.000 2.350 269 Y HA 0.256 4.806 4.550 -0.000 0.000 0.340 269 Y C 0.824 176.780 175.900 0.094 0.000 1.006 269 Y CA -1.393 56.765 58.100 0.097 0.000 1.166 269 Y CB 0.296 38.770 38.460 0.022 0.000 1.168 269 Y HN 0.520 nan 8.280 nan 0.000 0.502 270 N N 3.429 122.277 118.700 0.248 0.000 2.498 270 N HA -0.048 4.692 4.740 -0.000 0.000 0.277 270 N C 0.867 176.414 175.510 0.061 0.000 1.208 270 N CA 0.401 53.513 53.050 0.103 0.000 1.029 270 N CB 0.496 38.883 38.487 -0.167 0.000 1.403 270 N HN 0.650 nan 8.380 nan 0.000 0.500 271 V N 3.056 123.036 119.914 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 0.039 0.000 1.150 271 V CA 1.865 64.222 62.300 0.094 0.000 1.165 271 V CB -0.462 31.485 31.823 0.207 0.000 0.756 271 V HN 0.820 nan 8.190 nan 0.000 0.527 272 Q N -1.170 118.632 119.800 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 -0.311 55.478 55.803 -0.023 0.000 1.116 272 Q CB 0.562 29.289 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 -0.434 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 1.730 122.066 120.400 -0.106 0.000 2.559 274 K HA -0.006 4.314 4.320 -0.000 0.000 0.279 274 K C -1.413 175.056 176.600 -0.218 0.000 0.967 274 K CA -0.294 55.901 56.287 -0.153 0.000 1.000 274 K CB 0.261 32.684 32.500 -0.128 0.000 0.890 274 K HN 0.111 nan 8.250 nan 0.000 0.501 275 P HA 0.007 nan 4.420 nan 0.000 0.255 275 P C 0.426 177.525 177.300 -0.335 0.000 1.301 275 P CA 0.424 63.284 63.100 -0.400 0.000 0.817 275 P CB 0.150 31.443 31.700 -0.677 0.000 1.259 276 L N 0.819 121.883 121.223 -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 1.041 55.754 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 -1.429 118.899 120.400 -0.121 0.000 2.363 277 D HA -0.122 4.518 4.640 -0.000 0.000 0.220 277 D C 0.599 176.856 176.300 -0.072 0.000 0.994 277 D CA 0.274 54.234 54.000 -0.066 0.000 0.890 277 D CB -0.176 40.591 40.800 -0.054 0.000 0.906 277 D HN 0.121 nan 8.370 nan 0.000 0.530 278 D N 0.556 120.884 120.400 -0.119 0.000 2.317 278 D HA 0.085 4.724 4.640 -0.000 0.000 0.234 278 D C 1.542 177.769 176.300 -0.122 0.000 1.112 278 D CA -0.541 53.395 54.000 -0.108 0.000 0.840 278 D CB 2.021 42.745 40.800 -0.126 0.000 1.078 278 D HN -0.249 nan 8.370 nan 0.000 0.486 279 V N 5.186 125.048 119.914 -0.086 0.000 2.278 279 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 279 V C 2.350 178.383 176.094 -0.102 0.000 1.062 279 V CA 1.826 64.068 62.300 -0.095 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 -0.193 120.167 120.400 -0.067 0.000 2.074 280 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 280 K C 2.036 178.586 176.600 -0.084 0.000 1.048 280 K CA 1.735 57.994 56.287 -0.047 0.000 0.926 280 K CB -0.507 31.974 32.500 -0.031 0.000 0.713 280 K HN 0.391 nan 8.250 nan 0.000 0.444 281 V N 1.217 121.049 119.914 -0.136 0.000 2.358 281 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 281 V C 2.209 178.133 176.094 -0.283 0.000 1.047 281 V CA 1.617 63.811 62.300 -0.176 0.000 1.035 281 V CB -0.489 31.189 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 1.723 57.451 56.100 -0.621 0.000 0.960 282 R CB -0.360 29.643 30.300 -0.495 0.000 0.856 282 R HN 0.614 nan 8.270 nan 0.000 0.436 283 Q N 0.033 119.664 119.800 -0.281 0.000 2.084 283 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 283 Q C 2.248 178.189 176.000 -0.099 0.000 0.978 283 Q CA 1.459 57.086 55.803 -0.294 0.000 0.844 283 Q CB -0.157 28.530 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 2.090 179.712 177.584 0.064 0.000 1.186 284 A CA 1.221 53.303 52.037 0.075 0.000 0.624 284 A CB -0.811 18.195 19.000 0.009 0.000 0.822 284 A HN 0.301 nan 8.150 nan 0.000 0.444 285 L N -0.734 120.453 121.223 -0.060 0.000 2.127 285 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 285 L C 2.768 179.871 176.870 0.389 0.000 1.089 285 L CA 1.732 56.598 54.840 0.044 0.000 0.757 285 L CB -0.869 41.072 42.059 -0.197 0.000 0.899 285 L HN 0.391 nan 8.230 nan 0.000 0.434 286 T N -1.470 113.170 114.554 0.143 0.000 2.701 286 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 286 T C 1.735 176.470 174.700 0.059 0.000 1.040 286 T CA 1.230 63.351 62.100 0.035 0.000 1.147 286 T CB -0.339 68.288 68.868 -0.403 0.000 0.865 286 T HN 0.167 nan 8.240 nan 0.000 0.426 287 Y N 1.572 121.897 120.300 0.041 0.000 2.207 287 Y HA -0.032 4.518 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 0.573 58.749 58.100 0.126 0.000 1.182 287 Y CB -0.734 37.770 38.460 0.075 0.000 0.979 287 Y HN 0.211 nan 8.280 nan 0.000 0.521 288 A N -0.446 122.615 122.820 0.402 0.000 2.121 288 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 288 A C 0.891 178.779 177.584 0.507 0.000 1.154 288 A CA 0.535 52.826 52.037 0.424 0.000 0.679 288 A CB -0.743 18.507 19.000 0.418 0.000 0.795 288 A HN 0.053 nan 8.150 nan 0.000 0.458 289 V N 1.766 121.920 119.914 0.401 0.000 2.406 289 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 289 V C 0.146 176.281 176.094 0.067 0.000 1.043 289 V CA -0.643 61.760 62.300 0.171 0.000 0.915 289 V CB 0.849 32.706 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 -0.318 0.000 2.549 290 N HA 0.062 4.802 4.740 -0.000 0.000 0.267 290 N C 1.036 176.389 175.510 -0.261 0.000 1.182 290 N CA 0.155 52.790 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 0.699 177.279 176.600 -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 0.504 nan 8.250 nan 0.000 0.442 292 D N 0.138 120.517 120.400 -0.035 0.000 2.123 292 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 292 D C 1.823 178.108 176.300 -0.025 0.000 0.992 292 D CA 1.408 55.399 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 1.250 124.025 122.820 -0.074 0.000 1.908 293 A HA -0.188 4.132 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 1.053 53.049 52.037 -0.068 0.000 0.627 293 A CB -0.736 18.190 19.000 -0.123 0.000 0.818 293 A HN 0.181 nan 8.150 nan 0.000 0.445 294 I N 0.055 120.609 120.570 -0.027 0.000 2.113 294 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 294 I C 2.236 178.423 176.117 0.118 0.000 1.070 294 I CA 1.074 62.386 61.300 0.021 0.000 1.332 294 I CB -0.419 37.596 38.000 0.025 0.000 1.044 294 I HN 0.248 nan 8.210 nan 0.000 0.402 295 I N 1.020 121.673 120.570 0.139 0.000 2.194 295 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 295 I C 2.510 178.729 176.117 0.170 0.000 1.093 295 I CA 1.805 63.225 61.300 0.201 0.000 1.355 295 I CB -1.329 36.699 38.000 0.046 0.000 1.046 295 I HN 0.339 nan 8.210 nan 0.000 0.413 296 K N 0.754 121.204 120.400 0.082 0.000 2.025 296 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 296 K C 2.232 178.856 176.600 0.041 0.000 1.049 296 K CA 1.529 57.848 56.287 0.054 0.000 0.933 296 K CB 0.013 32.528 32.500 0.024 0.000 0.714 296 K HN 0.270 nan 8.250 nan 0.000 0.438 297 A N 0.157 122.990 122.820 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 1.164 53.196 52.037 -0.009 0.000 0.622 297 A CB -0.222 18.762 19.000 -0.027 0.000 0.824 297 A HN 0.155 nan 8.150 nan 0.000 0.444 298 V N -1.873 118.019 119.914 -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 -0.191 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 0.092 120.387 120.300 -0.008 0.000 2.263 299 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 299 Y C 1.444 177.353 175.900 0.014 0.000 1.130 299 Y CA 0.533 58.642 58.100 0.014 0.000 1.179 299 Y CB -0.376 38.105 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 1.175 177.228 176.000 0.089 0.000 1.417 300 Q CA 0.365 56.215 55.803 0.077 0.000 0.902 300 Q CB -1.867 26.883 28.738 0.020 0.000 1.154 300 Q HN 0.795 nan 8.270 nan 0.000 0.395 301 G N -1.313 107.556 108.800 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 45.708 45.100 0.108 0.000 0.632 301 G HN 1.075 nan 8.290 nan 0.000 0.537 302 A N -0.092 122.860 122.820 0.221 0.000 2.169 302 A HA 0.634 4.954 4.320 -0.000 0.000 0.212 302 A C 1.461 179.216 177.584 0.286 0.000 1.153 302 A CA 1.815 54.062 52.037 0.350 0.000 0.756 302 A CB -0.031 19.189 19.000 0.367 0.000 0.813 302 A HN 1.955 nan 8.150 nan 0.000 0.471 303 G N -1.664 107.244 108.800 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 0.995 nan 8.290 nan 0.000 0.480 304 V N -2.514 117.305 119.914 -0.158 0.000 3.078 304 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 304 V C 0.383 176.396 176.094 -0.135 0.000 1.138 304 V CA -0.783 61.461 62.300 -0.093 0.000 1.007 304 V CB 1.286 33.107 31.823 -0.004 0.000 1.045 304 V HN 1.104 nan 8.190 nan 0.000 0.432 305 S N 1.501 117.155 115.700 -0.077 0.000 2.552 305 S HA 0.562 5.032 4.470 -0.000 0.000 0.289 305 S C 0.182 174.752 174.600 -0.050 0.000 1.304 305 S CA 0.362 58.521 58.200 -0.067 0.000 1.063 305 S CB -0.129 63.067 63.200 -0.008 0.000 0.848 305 S HN 1.962 nan 8.310 nan 0.000 0.499 306 A N 3.700 126.444 122.820 -0.126 0.000 2.355 306 A HA 0.688 5.008 4.320 -0.000 0.000 0.324 306 A C 0.490 178.041 177.584 -0.054 0.000 1.117 306 A CA -0.769 51.154 52.037 -0.189 0.000 0.785 306 A CB 1.097 19.687 19.000 -0.683 0.000 1.254 306 A HN 0.977 nan 8.150 nan 0.000 0.453 307 K N 0.407 120.828 120.400 0.036 0.000 2.491 307 K HA 0.263 4.583 4.320 -0.000 0.000 0.211 307 K C -0.283 176.321 176.600 0.007 0.000 1.210 307 K CA -0.239 56.074 56.287 0.043 0.000 1.003 307 K CB 0.464 33.002 32.500 0.064 0.000 1.009 307 K HN 0.431 nan 8.250 nan 0.000 0.577 308 N N 1.040 119.739 118.700 -0.001 0.000 2.312 308 N HA 0.211 4.950 4.740 -0.000 0.000 0.296 308 N C 0.123 175.628 175.510 -0.008 0.000 1.193 308 N CA -0.631 52.380 53.050 -0.065 0.000 0.773 308 N CB 2.067 40.382 38.487 -0.287 0.000 1.435 308 N HN -0.073 nan 8.380 nan 0.000 0.484 309 L N 0.435 121.612 121.223 -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 -0.267 0.000 0.908 309 L HN 0.439 nan 8.230 nan 0.000 0.437 310 I N 1.600 121.996 120.570 -0.289 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 -2.542 58.470 61.300 -0.480 0.000 1.311 310 I CB 1.157 38.892 38.000 -0.441 0.000 1.401 310 I HN -0.061 nan 8.210 nan 0.000 0.491 311 P HA 0.264 nan 4.420 nan 0.000 0.277 311 P C -2.398 174.694 177.300 -0.346 0.000 1.240 311 P CA -1.647 61.021 63.100 -0.720 0.000 0.798 311 P CB 0.328 31.612 31.700 -0.694 0.000 0.979 312 P HA -0.162 nan 4.420 nan 0.000 0.218 312 P C 1.365 178.443 177.300 -0.370 0.000 1.146 312 P CA 2.039 64.640 63.100 -0.832 0.000 0.820 312 P CB -0.634 30.624 31.700 -0.737 0.000 0.778 313 T N -5.825 108.568 114.554 -0.269 0.000 3.160 313 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 313 T C 0.834 175.485 174.700 -0.081 0.000 1.147 313 T CA 0.330 62.344 62.100 -0.144 0.000 1.064 313 T CB -0.516 68.277 68.868 -0.124 0.000 0.949 313 T HN -0.061 nan 8.240 nan 0.000 0.526 314 M N 2.150 121.684 119.600 -0.110 0.000 2.478 314 M HA 0.307 4.787 4.480 -0.000 0.000 0.327 314 M C 0.074 176.390 176.300 0.027 0.000 1.187 314 M CA -0.858 54.378 55.300 -0.106 0.000 1.022 314 M CB 1.482 33.906 32.600 -0.294 0.000 1.629 314 M HN 0.552 nan 8.290 nan 0.000 0.461 315 W N 1.916 123.249 121.300 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 28.813 29.460 0.185 0.000 0.980 315 W HN 0.767 nan 8.180 nan 0.000 0.825 316 G N -0.091 108.789 108.800 0.133 0.000 3.531 316 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.212 316 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.212 316 G C -0.555 174.440 174.900 0.160 0.000 1.146 316 G CA -0.543 44.639 45.100 0.136 0.000 0.916 316 G HN 0.176 nan 8.290 nan 0.000 0.637 317 Y N 2.783 123.097 120.300 0.022 0.000 2.887 317 Y HA 0.044 4.594 4.550 -0.000 0.000 0.350 317 Y C 0.380 176.307 175.900 0.045 0.000 1.294 317 Y CA 0.052 58.164 58.100 0.019 0.000 1.622 317 Y CB 0.402 38.852 38.460 -0.017 0.000 1.201 317 Y HN 0.155 nan 8.280 nan 0.000 0.546 318 N N 5.063 123.672 118.700 -0.151 0.000 2.558 318 N HA 0.019 4.759 4.740 -0.000 0.000 0.233 318 N C -0.012 175.434 175.510 -0.106 0.000 1.038 318 N CA -0.165 52.844 53.050 -0.068 0.000 0.934 318 N CB 0.699 39.130 38.487 -0.093 0.000 1.175 318 N HN 0.787 nan 8.380 nan 0.000 0.512 319 D N 1.782 122.254 120.400 0.121 0.000 2.363 319 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 319 D C 0.498 176.830 176.300 0.054 0.000 0.994 319 D CA 0.624 54.733 54.000 0.182 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 -0.374 120.028 120.400 0.004 0.000 2.224 320 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 320 D C 0.398 176.649 176.300 -0.081 0.000 0.965 320 D CA 0.248 54.233 54.000 -0.026 0.000 0.852 320 D CB 0.105 40.890 40.800 -0.026 0.000 0.947 320 D HN 0.084 nan 8.370 nan 0.000 0.494 321 V N 2.630 122.469 119.914 -0.124 0.000 2.557 321 V HA -0.088 4.032 4.120 -0.000 0.000 0.301 321 V C 0.516 176.479 176.094 -0.217 0.000 1.026 321 V CA 0.375 62.540 62.300 -0.225 0.000 1.137 321 V CB 0.795 32.478 31.823 -0.233 0.000 0.917 321 V HN 0.056 nan 8.190 nan 0.000 0.484 322 Q N 2.996 122.607 119.800 -0.315 0.000 2.314 322 Q HA 0.329 4.669 4.340 -0.000 0.000 0.259 322 Q C -0.290 175.576 176.000 -0.223 0.000 0.951 322 Q CA -0.653 55.026 55.803 -0.206 0.000 0.909 322 Q CB 1.532 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 0.920 121.291 120.400 -0.050 0.000 2.378 323 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 323 D C -0.599 175.738 176.300 0.061 0.000 1.180 323 D CA 0.267 54.307 54.000 0.068 0.000 0.895 323 D CB 0.495 41.349 40.800 0.090 0.000 1.192 323 D HN 0.239 nan 8.370 nan 0.000 0.438 324 Y N -0.021 120.330 120.300 0.084 0.000 2.326 324 Y HA 0.188 4.738 4.550 -0.000 0.000 0.333 324 Y C 1.286 177.220 175.900 0.058 0.000 1.240 324 Y CA -0.146 57.920 58.100 -0.056 0.000 1.365 324 Y CB 0.738 38.947 38.460 -0.418 0.000 1.289 324 Y HN 0.199 nan 8.280 nan 0.000 0.548 325 T N -0.993 113.778 114.554 0.361 0.000 2.944 325 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 325 T C -1.054 173.912 174.700 0.443 0.000 1.010 325 T CA -0.819 61.488 62.100 0.345 0.000 1.025 325 T CB 0.838 69.881 68.868 0.291 0.000 1.079 325 T HN 0.444 nan 8.240 nan 0.000 0.516 326 Y N 1.903 122.333 120.300 0.218 0.000 2.584 326 Y HA 0.405 4.955 4.550 -0.000 0.000 0.351 326 Y C -0.397 175.620 175.900 0.196 0.000 1.030 326 Y CA -1.081 57.137 58.100 0.197 0.000 1.332 326 Y CB -0.063 38.472 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 4.921 4.640 -0.000 0.000 0.263 327 D C -2.278 173.895 176.300 -0.210 0.000 1.233 327 D CA -2.072 51.811 54.000 -0.194 0.000 0.849 327 D CB 1.396 42.136 40.800 -0.100 0.000 1.261 327 D HN 0.265 nan 8.370 nan 0.000 0.516 328 P HA -0.193 nan 4.420 nan 0.000 0.217 328 P C 1.251 178.490 177.300 -0.102 0.000 1.158 328 P CA 1.185 64.193 63.100 -0.154 0.000 0.887 328 P CB 0.474 32.066 31.700 -0.178 0.000 0.792 329 E N -0.193 119.928 120.200 -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 57.746 56.400 -0.102 0.000 0.801 329 E CB -0.755 28.886 29.700 -0.098 0.000 0.746 329 E HN 0.330 nan 8.360 nan 0.000 0.450 330 K N 0.643 120.931 120.400 -0.187 0.000 2.147 330 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 330 K C 2.049 178.537 176.600 -0.187 0.000 1.049 330 K CA 1.161 57.290 56.287 -0.263 0.000 0.936 330 K CB -0.087 32.083 32.500 -0.551 0.000 0.722 330 K HN 0.096 nan 8.250 nan 0.000 0.446 331 A N 1.718 124.475 122.820 -0.105 0.000 1.858 331 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 331 A C 1.846 179.422 177.584 -0.012 0.000 1.190 331 A CA 1.715 53.756 52.037 0.008 0.000 0.617 331 A CB -0.416 18.631 19.000 0.079 0.000 0.827 331 A HN 0.257 nan 8.150 nan 0.000 0.443 332 K N -0.128 120.256 120.400 -0.026 0.000 2.063 332 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 332 K C 2.324 178.909 176.600 -0.025 0.000 1.048 332 K CA 1.271 57.544 56.287 -0.022 0.000 0.928 332 K CB -0.564 31.920 32.500 -0.025 0.000 0.713 332 K HN 0.455 nan 8.250 nan 0.000 0.442 333 A N 2.031 124.826 122.820 -0.043 0.000 1.865 333 A HA -0.148 4.172 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 1.344 53.357 52.037 -0.040 0.000 0.623 333 A CB -0.788 18.175 19.000 -0.061 0.000 0.826 333 A HN 0.169 nan 8.150 nan 0.000 0.444 334 L N -0.695 120.511 121.223 -0.028 0.000 2.046 334 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 334 L C 2.583 179.451 176.870 -0.004 0.000 1.077 334 L CA 1.042 55.876 54.840 -0.009 0.000 0.747 334 L CB -0.561 41.504 42.059 0.010 0.000 0.896 334 L HN 0.380 nan 8.230 nan 0.000 0.432 335 L N -0.152 121.072 121.223 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 1.311 56.164 54.840 0.022 0.000 0.752 335 L CB -0.437 41.642 42.059 0.034 0.000 0.899 335 L HN 0.287 nan 8.230 nan 0.000 0.433 336 K N 0.564 120.965 120.400 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 -0.035 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 -0.054 120.141 120.200 -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 1.314 57.708 56.400 -0.010 0.000 0.810 337 E CB -0.175 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 0.066 122.876 122.820 -0.018 0.000 2.209 338 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 338 A C 1.694 179.260 177.584 -0.031 0.000 1.158 338 A CA 0.930 52.948 52.037 -0.032 0.000 0.742 338 A CB -0.286 18.684 19.000 -0.049 0.000 0.790 338 A HN 0.365 nan 8.150 nan 0.000 0.472 339 G N -1.522 107.269 108.800 -0.016 0.000 2.132 339 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 339 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 339 G C 0.142 175.042 174.900 -0.000 0.000 1.000 339 G CA 0.262 45.355 45.100 -0.011 0.000 0.693 339 G HN 0.602 nan 8.290 nan 0.000 0.515 340 L N -0.088 121.146 121.223 0.019 0.000 3.096 340 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 340 L C 1.528 178.439 176.870 0.069 0.000 1.311 340 L CA -0.517 54.363 54.840 0.066 0.000 0.943 340 L CB 0.566 42.699 42.059 0.123 0.000 1.348 340 L HN 0.079 nan 8.230 nan 0.000 0.562 341 E N 0.247 120.467 120.200 0.034 0.000 2.085 341 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 341 E C 1.576 178.187 176.600 0.018 0.000 0.994 341 E CA 1.205 57.616 56.400 0.020 0.000 0.801 341 E CB 0.064 29.770 29.700 0.009 0.000 0.743 341 E HN 0.124 nan 8.360 nan 0.000 0.453 342 K N -0.277 120.138 120.400 0.026 0.000 2.504 342 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 342 K C 0.570 177.179 176.600 0.016 0.000 1.036 342 K CA 0.724 57.023 56.287 0.020 0.000 0.984 342 K CB -0.091 32.423 32.500 0.024 0.000 0.788 342 K HN 0.284 nan 8.250 nan 0.000 0.488 343 G N -0.411 108.413 108.800 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 39.665 39.000 -0.064 0.000 1.429 344 F HN 0.994 nan 8.300 nan 0.000 0.484 345 S N 1.071 116.916 115.700 0.241 0.000 2.542 345 S HA 0.918 5.388 4.470 -0.000 0.000 0.293 345 S C -0.877 173.869 174.600 0.242 0.000 1.089 345 S CA -0.604 57.675 58.200 0.131 0.000 0.961 345 S CB 1.864 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 -1.117 119.563 120.570 0.184 0.000 3.004 346 I HA 0.628 4.798 4.170 -0.000 0.000 0.305 346 I C -1.792 174.475 176.117 0.250 0.000 1.312 346 I CA -1.242 60.192 61.300 0.223 0.000 0.992 346 I CB 2.203 40.344 38.000 0.235 0.000 1.282 346 I HN 0.526 nan 8.210 nan 0.000 0.449 347 D N 3.246 123.820 120.400 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 0.452 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 1.203 122.702 121.223 0.460 0.000 2.415 348 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 348 L C -1.545 175.621 176.870 0.493 0.000 0.984 348 L CA -0.887 54.219 54.840 0.444 0.000 0.853 348 L CB 0.663 42.908 42.059 0.310 0.000 1.215 348 L HN 0.394 nan 8.230 nan 0.000 0.419 349 W N 4.020 125.422 121.300 0.170 0.000 2.315 349 W HA 0.645 5.305 4.660 -0.000 0.000 0.316 349 W C 0.144 176.849 176.519 0.310 0.000 1.211 349 W CA -0.539 56.932 57.345 0.211 0.000 1.201 349 W CB 1.492 30.991 29.460 0.064 0.000 1.184 349 W HN 0.513 nan 8.180 nan 0.000 0.544 350 A N 6.146 129.286 122.820 0.533 0.000 2.398 350 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 350 A C -0.392 177.254 177.584 0.103 0.000 1.041 350 A CA -0.998 51.216 52.037 0.295 0.000 0.711 350 A CB 1.194 20.260 19.000 0.109 0.000 1.240 350 A HN 0.600 nan 8.150 nan 0.000 0.420 351 M N 2.932 122.360 119.600 -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 -1.887 53.036 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 0.352 nan 8.290 nan 0.000 0.461 352 P HA 0.109 nan 4.420 nan 0.000 0.255 352 P C -0.071 177.076 177.300 -0.255 0.000 1.248 352 P CA 0.244 63.230 63.100 -0.189 0.000 0.807 352 P CB -0.086 31.558 31.700 -0.093 0.000 1.150 353 V N -3.286 116.372 119.914 -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 -1.282 60.723 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 2.153 121.705 119.800 -0.414 0.000 2.299 354 Q HA 0.592 4.932 4.340 -0.000 0.000 0.246 354 Q C -0.422 175.185 176.000 -0.655 0.000 0.935 354 Q CA -0.083 55.472 55.803 -0.413 0.000 0.887 354 Q CB 0.871 29.475 28.738 -0.223 0.000 1.223 354 Q HN 0.616 nan 8.270 nan 0.000 0.439 355 R N 2.238 122.265 120.500 -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 -1.081 0.000 0.979 355 R CA -2.145 53.274 56.100 -1.135 0.000 0.928 355 R CB 0.909 30.405 30.300 -1.340 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 0.736 177.952 177.300 -0.141 0.000 1.148 356 P CA 1.773 64.626 63.100 -0.412 0.000 0.828 356 P CB 0.032 31.680 31.700 -0.088 0.000 0.783 357 Y N -2.990 117.296 120.300 -0.024 0.000 2.462 357 Y HA 0.462 5.012 4.550 -0.000 0.000 0.261 357 Y C 0.549 176.542 175.900 0.155 0.000 1.146 357 Y CA -0.840 57.326 58.100 0.110 0.000 1.283 357 Y CB -0.561 37.965 38.460 0.110 0.000 1.090 357 Y HN -0.174 nan 8.280 nan 0.000 0.526 358 N N 1.005 119.567 118.700 -0.230 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 1.788 40.220 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 1.220 64.144 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 -2.216 116.307 118.700 -0.294 0.000 2.976 360 N HA 0.220 4.960 4.740 -0.000 0.000 0.220 360 N C 0.393 175.781 175.510 -0.202 0.000 1.428 360 N CA -0.055 52.859 53.050 -0.228 0.000 0.748 360 N CB -0.059 38.312 38.487 -0.193 0.000 1.484 360 N HN -0.216 nan 8.380 nan 0.000 0.578 361 A N 1.863 124.569 122.820 -0.191 0.000 1.978 361 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 361 A C 1.991 179.516 177.584 -0.098 0.000 1.170 361 A CA 1.245 53.205 52.037 -0.128 0.000 0.636 361 A CB -0.055 18.878 19.000 -0.111 0.000 0.810 361 A HN 0.531 nan 8.150 nan 0.000 0.448 362 R N -0.506 119.927 120.500 -0.111 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 -0.645 29.598 30.300 -0.095 0.000 0.846 362 R HN 0.617 nan 8.270 nan 0.000 0.431 363 R N 0.016 120.458 120.500 -0.097 0.000 2.092 363 R HA 0.008 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 1.436 57.481 56.100 -0.091 0.000 0.970 363 R CB -0.202 30.040 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 4.336 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 1.804 179.335 177.584 -0.089 0.000 1.181 365 A CA 1.954 53.947 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 -0.281 119.876 120.200 -0.071 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 0.501 120.042 119.600 -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 -0.167 0.000 1.065 367 M CA 1.316 56.550 55.300 -0.111 0.000 1.122 367 M CB -0.329 32.208 32.600 -0.105 0.000 1.365 367 M HN 0.082 nan 8.290 nan 0.000 0.411 368 I N 0.006 120.426 120.570 -0.250 0.000 2.315 368 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 368 I C 2.725 178.560 176.117 -0.471 0.000 1.117 368 I CA 1.300 62.311 61.300 -0.481 0.000 1.404 368 I CB -0.546 37.065 38.000 -0.649 0.000 1.071 368 I HN 0.456 nan 8.210 nan 0.000 0.419 369 Q N 1.345 121.006 119.800 -0.233 0.000 2.030 369 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 369 Q C 2.375 178.386 176.000 0.019 0.000 0.986 369 Q CA 2.269 58.048 55.803 -0.040 0.000 0.843 369 Q CB -0.126 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 1.688 179.298 177.584 0.044 0.000 1.181 370 A CA 1.959 54.003 52.037 0.012 0.000 0.627 370 A CB -0.726 18.268 19.000 -0.010 0.000 0.818 370 A HN 0.494 nan 8.150 nan 0.000 0.445 371 D N -1.257 119.147 120.400 0.006 0.000 2.097 371 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 371 D C 1.685 178.122 176.300 0.227 0.000 0.989 371 D CA 1.006 55.053 54.000 0.080 0.000 0.827 371 D CB -0.346 40.453 40.800 -0.002 0.000 0.966 371 D HN 0.650 nan 8.370 nan 0.000 0.456 372 W N 1.464 122.790 121.300 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 0.670 58.021 57.345 0.009 0.000 1.245 372 W CB -1.139 28.320 29.460 -0.002 0.000 1.126 372 W HN -0.034 nan 8.180 nan 0.000 0.545 373 A N 0.311 123.259 122.820 0.213 0.000 1.978 373 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 373 A C 2.003 179.632 177.584 0.075 0.000 1.170 373 A CA 1.670 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 -0.338 120.124 120.400 0.103 0.000 2.362 374 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 374 K C 1.121 177.759 176.600 0.063 0.000 1.046 374 K CA 1.369 57.707 56.287 0.084 0.000 0.952 374 K CB -0.129 32.437 32.500 0.110 0.000 0.753 374 K HN 0.567 nan 8.250 nan 0.000 0.466 375 V N -3.831 116.120 119.914 0.062 0.000 3.214 375 V HA 0.423 4.543 4.120 -0.000 0.000 0.330 375 V C 0.653 176.720 176.094 -0.044 0.000 1.403 375 V CA 0.081 62.390 62.300 0.015 0.000 1.143 375 V CB 0.043 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 0.231 109.005 108.800 -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 0.091 45.138 45.100 -0.088 0.000 0.702 376 G HN 0.917 nan 8.290 nan 0.000 0.515 377 V N 1.128 120.895 119.914 -0.245 0.000 2.347 377 V HA 0.393 4.513 4.120 -0.000 0.000 0.280 377 V C 0.467 176.455 176.094 -0.177 0.000 1.021 377 V CA -0.453 61.568 62.300 -0.466 0.000 0.847 377 V CB 1.542 32.923 31.823 -0.736 0.000 0.990 377 V HN 0.422 nan 8.190 nan 0.000 0.444 378 Q N 3.534 123.246 119.800 -0.147 0.000 2.314 378 Q HA 0.650 4.990 4.340 -0.000 0.000 0.257 378 Q C -0.032 176.001 176.000 0.055 0.000 0.975 378 Q CA -0.189 55.608 55.803 -0.010 0.000 0.933 378 Q CB 1.691 30.427 28.738 -0.003 0.000 1.195 378 Q HN 0.867 nan 8.270 nan 0.000 0.426 379 A N 3.378 126.283 122.820 0.143 0.000 2.317 379 A HA 0.443 4.763 4.320 -0.000 0.000 0.327 379 A C -0.715 176.966 177.584 0.160 0.000 1.178 379 A CA -0.659 51.509 52.037 0.219 0.000 0.817 379 A CB 0.872 20.110 19.000 0.397 0.000 1.189 379 A HN 0.644 nan 8.150 nan 0.000 0.489 380 K N 3.775 124.275 120.400 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 55.988 56.287 0.118 0.000 0.875 380 K CB 0.443 33.005 32.500 0.103 0.000 1.106 380 K HN 0.691 nan 8.250 nan 0.000 0.450 381 I N 4.757 125.376 120.570 0.081 0.000 2.416 381 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 381 I C -0.437 175.673 176.117 -0.012 0.000 1.051 381 I CA -0.718 60.623 61.300 0.068 0.000 1.375 381 I CB 1.296 39.316 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 0.540 4.660 4.120 -0.000 0.000 0.304 382 V C -0.034 175.858 176.094 -0.337 0.000 1.042 382 V CA -0.489 61.630 62.300 -0.302 0.000 0.877 382 V CB 2.066 33.559 31.823 -0.551 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 -1.287 173.279 174.700 -0.224 0.000 1.013 383 T CA -0.483 61.533 62.100 -0.140 0.000 0.990 383 T CB 1.376 70.219 68.868 -0.041 0.000 1.023 383 T HN 0.328 nan 8.240 nan 0.000 0.447 384 Y N 0.831 121.143 120.300 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 56.941 58.100 0.024 0.000 1.149 384 Y CB 1.258 39.721 38.460 0.004 0.000 1.302 384 Y HN 0.696 nan 8.280 nan 0.000 0.501 385 E N 1.047 121.417 120.200 0.284 0.000 2.437 385 E HA -0.203 4.147 4.350 -0.000 0.000 0.263 385 E C 0.586 177.369 176.600 0.305 0.000 1.030 385 E CA 0.181 56.710 56.400 0.216 0.000 0.934 385 E CB 0.517 30.312 29.700 0.158 0.000 0.943 385 E HN 0.775 nan 8.360 nan 0.000 0.444 386 W N 3.512 124.824 121.300 0.021 0.000 2.277 386 W HA -0.315 4.345 4.660 -0.000 0.000 0.327 386 W C 1.717 178.286 176.519 0.084 0.000 1.284 386 W CA 1.650 58.993 57.345 -0.002 0.000 1.277 386 W CB -0.224 29.206 29.460 -0.050 0.000 1.141 386 W HN 0.757 nan 8.180 nan 0.000 0.482 387 G N -0.153 108.640 108.800 -0.011 0.000 2.433 387 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.216 387 G HA3 -0.372 3.588 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 1.399 46.383 45.100 -0.193 0.000 0.779 387 G HN 0.412 nan 8.290 nan 0.000 0.543 388 E N -0.552 119.652 120.200 0.006 0.000 2.077 388 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 388 E C 2.014 178.599 176.600 -0.025 0.000 0.989 388 E CA 1.034 57.413 56.400 -0.035 0.000 0.800 388 E CB -0.461 29.224 29.700 -0.025 0.000 0.746 388 E HN 0.522 nan 8.360 nan 0.000 0.452 389 Y N 0.675 120.974 120.300 -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 -0.234 38.398 38.460 0.286 0.000 0.970 389 Y HN 0.068 nan 8.280 nan 0.000 0.498 390 L N 0.175 121.447 121.223 0.081 0.000 2.027 390 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 390 L C 2.614 179.383 176.870 -0.169 0.000 1.074 390 L CA 1.869 56.648 54.840 -0.102 0.000 0.745 390 L CB -0.700 41.216 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 -0.149 0.000 1.050 391 K CA 1.762 57.986 56.287 -0.105 0.000 0.934 391 K CB -0.068 32.387 32.500 -0.075 0.000 0.718 391 K HN 0.195 nan 8.250 nan 0.000 0.443 392 R N -0.068 120.347 120.500 -0.142 0.000 2.092 392 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 392 R C 2.481 178.652 176.300 -0.214 0.000 1.119 392 R CA 1.041 57.075 56.100 -0.111 0.000 0.970 392 R CB -0.397 29.899 30.300 -0.007 0.000 0.864 392 R HN 0.310 nan 8.270 nan 0.000 0.440 393 A N 2.007 124.600 122.820 -0.379 0.000 1.908 393 A HA -0.248 4.072 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 1.713 53.320 52.037 -0.717 0.000 0.627 393 A CB -0.452 17.909 19.000 -1.065 0.000 0.818 393 A HN 0.276 nan 8.150 nan 0.000 0.445 394 K N -0.525 119.449 120.400 -0.710 0.000 2.063 394 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 394 K C 0.829 177.331 176.600 -0.163 0.000 1.048 394 K CA 1.748 57.825 56.287 -0.351 0.000 0.928 394 K CB -0.272 32.153 32.500 -0.125 0.000 0.713 394 K HN 0.344 nan 8.250 nan 0.000 0.442 395 D N -0.292 120.010 120.400 -0.163 0.000 2.378 395 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 395 D C 0.803 177.024 176.300 -0.131 0.000 1.012 395 D CA 1.180 55.114 54.000 -0.112 0.000 0.905 395 D CB 0.167 40.912 40.800 -0.091 0.000 0.895 395 D HN 0.587 nan 8.370 nan 0.000 0.532 396 G N 1.426 110.116 108.800 -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 0.371 nan 8.290 nan 0.000 0.508 397 E N -0.151 119.880 120.200 -0.282 0.000 2.274 397 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 397 E C 1.409 177.858 176.600 -0.251 0.000 0.996 397 E CA 0.792 57.097 56.400 -0.157 0.000 0.840 397 E CB -0.045 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 -0.839 117.834 119.070 -0.663 0.000 2.509 398 H HA 0.239 4.795 4.556 -0.000 0.000 0.359 398 H C 0.599 175.707 175.328 -0.366 0.000 1.253 398 H CA -0.293 55.237 56.048 -0.864 0.000 1.373 398 H CB 1.046 29.812 29.762 -1.660 0.000 1.555 398 H HN -0.124 nan 8.280 nan 0.000 0.586 399 Q N -0.316 119.400 119.800 -0.140 0.000 2.431 399 Q HA 0.194 4.534 4.340 -0.000 0.000 0.244 399 Q C -0.261 175.854 176.000 0.191 0.000 0.880 399 Q CA 0.449 56.246 55.803 -0.008 0.000 0.954 399 Q CB 1.203 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 0.835 115.526 114.554 0.228 0.000 3.032 400 T HA 0.480 4.830 4.350 -0.000 0.000 0.312 400 T C -1.486 173.271 174.700 0.095 0.000 1.078 400 T CA -0.558 61.703 62.100 0.268 0.000 1.028 400 T CB 1.886 71.005 68.868 0.418 0.000 1.091 400 T HN 0.034 nan 8.240 nan 0.000 0.457 401 V N 1.251 121.154 119.914 -0.019 0.000 2.841 401 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 401 V C -0.408 175.742 176.094 0.093 0.000 1.090 401 V CA -1.212 61.061 62.300 -0.045 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 4.634 124.383 119.600 0.249 0.000 2.162 402 M HA 0.574 5.054 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 55.859 55.300 0.188 0.000 1.116 402 M CB 0.854 33.584 32.600 0.217 0.000 1.632 402 M HN 0.943 nan 8.290 nan 0.000 0.469 403 M N 0.952 120.518 119.600 -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 3.111 35.537 32.600 -0.290 0.000 1.684 403 M HN 0.749 nan 8.290 nan 0.000 0.458 404 G N -0.110 108.103 108.800 -0.979 0.000 2.488 404 G HA2 0.497 4.457 3.960 -0.000 0.000 0.301 404 G HA3 0.497 4.457 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 43.549 45.100 -1.674 0.000 0.803 404 G HN 0.774 nan 8.290 nan 0.000 0.482 405 W N -0.242 120.639 121.300 -0.699 0.000 3.146 405 W HA 0.580 5.240 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 56.674 57.345 -0.194 0.000 1.189 405 W CB 2.212 31.557 29.460 -0.191 0.000 1.412 405 W HN 0.680 nan 8.180 nan 0.000 0.567 406 T N 1.965 116.351 114.554 -0.278 0.000 2.937 406 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 406 T C 0.212 174.672 174.700 -0.400 0.000 0.991 406 T CA -0.444 61.594 62.100 -0.104 0.000 0.990 406 T CB 1.490 70.329 68.868 -0.049 0.000 0.991 406 T HN 0.608 nan 8.240 nan 0.000 0.440 407 G N 1.240 110.030 108.800 -0.017 0.000 2.464 407 G HA2 0.087 4.047 3.960 -0.000 0.000 0.231 407 G HA3 0.087 4.047 3.960 -0.000 0.000 0.231 407 G C 0.227 175.055 174.900 -0.119 0.000 1.267 407 G CA -0.134 44.965 45.100 -0.002 0.000 0.863 407 G HN 0.767 nan 8.290 nan 0.000 0.559 408 D N 0.312 120.681 120.400 -0.052 0.000 2.423 408 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 408 D C 1.282 177.571 176.300 -0.019 0.000 1.060 408 D CA 0.525 54.505 54.000 -0.033 0.000 0.872 408 D CB 0.495 41.331 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 1.150 176.673 175.510 0.021 0.000 1.335 409 N CA 0.389 53.448 53.050 0.015 0.000 0.837 409 N CB 0.302 38.973 38.487 0.308 0.000 1.238 409 N HN 0.002 nan 8.380 nan 0.000 0.501 410 G N 0.434 109.257 108.800 0.039 0.000 2.168 410 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 410 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 410 G C -0.702 174.323 174.900 0.207 0.000 0.997 410 G CA 0.703 45.870 45.100 0.113 0.000 0.708 410 G HN 0.690 nan 8.290 nan 0.000 0.520 411 D N -1.168 119.354 120.400 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 1.654 42.621 40.800 0.279 0.000 1.247 411 D HN -0.072 nan 8.370 nan 0.000 0.489 412 P HA -0.163 nan 4.420 nan 0.000 0.217 412 P C 0.593 177.728 177.300 -0.275 0.000 1.148 412 P CA 0.881 63.628 63.100 -0.588 0.000 0.834 412 P CB 0.229 31.137 31.700 -1.320 0.000 0.783 413 D N -0.701 119.618 120.400 -0.134 0.000 2.104 413 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 413 D C 1.781 178.179 176.300 0.164 0.000 0.994 413 D CA 1.165 55.249 54.000 0.141 0.000 0.830 413 D CB -0.915 40.028 40.800 0.237 0.000 0.959 413 D HN 0.037 nan 8.370 nan 0.000 0.452 414 N N -1.415 117.390 118.700 0.176 0.000 2.513 414 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 414 N C 1.100 176.635 175.510 0.042 0.000 1.056 414 N CA 0.613 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 -0.614 119.287 119.950 -0.081 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 0.284 58.104 58.000 -0.299 0.000 1.187 415 F CB -0.617 38.085 39.000 -0.497 0.000 1.139 415 F HN -0.144 nan 8.300 nan 0.000 0.613 416 F N 0.596 120.691 119.950 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 1.346 59.546 58.000 0.335 0.000 1.218 416 F CB -1.460 37.714 39.000 0.290 0.000 0.984 416 F HN -0.028 nan 8.300 nan 0.000 0.472 417 A N -0.181 122.882 122.820 0.405 0.000 1.832 417 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 417 A C 2.221 179.880 177.584 0.126 0.000 1.200 417 A CA 2.281 54.480 52.037 0.270 0.000 0.610 417 A CB -1.452 17.672 19.000 0.206 0.000 0.842 417 A HN 0.342 nan 8.150 nan 0.000 0.444 418 T N 0.428 114.998 114.554 0.026 0.000 2.822 418 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 418 T C 1.543 176.039 174.700 -0.340 0.000 1.064 418 T CA 1.661 63.682 62.100 -0.131 0.000 1.131 418 T CB -0.315 68.496 68.868 -0.095 0.000 0.858 418 T HN 0.358 nan 8.240 nan 0.000 0.483 419 L N -2.005 119.016 121.223 -0.337 0.000 2.537 419 L HA 0.344 4.684 4.340 -0.000 0.000 0.224 419 L C 0.743 177.287 176.870 -0.543 0.000 1.065 419 L CA 0.486 54.997 54.840 -0.548 0.000 0.860 419 L CB 0.340 42.030 42.059 -0.614 0.000 1.086 419 L HN 0.165 nan 8.230 nan 0.000 0.482 420 F N -0.412 119.564 119.950 0.043 0.000 2.815 420 F HA 0.181 4.708 4.527 -0.000 0.000 0.323 420 F C 1.108 177.107 175.800 0.331 0.000 1.151 420 F CA -0.651 57.468 58.000 0.198 0.000 1.191 420 F CB 0.529 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 -1.731 114.163 115.700 0.324 0.000 2.693 421 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 421 S C 1.235 175.908 174.600 0.121 0.000 1.192 421 S CA -0.534 57.824 58.200 0.263 0.000 0.994 421 S CB 1.240 64.546 63.200 0.176 0.000 1.012 421 S HN 0.230 nan 8.310 nan 0.000 0.550 422 c N 0.678 119.320 118.600 0.071 0.000 2.446 422 c HA 0.117 4.687 4.570 -0.000 0.000 0.277 422 c C 3.214 177.316 174.090 0.019 0.000 1.275 422 c CA 0.880 57.219 56.329 0.018 0.000 1.727 422 c CB -2.037 40.468 42.510 -0.009 0.000 2.010 422 c HN 0.992 nan 8.230 nan 0.000 0.486 423 A N 0.781 123.616 122.820 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 2.204 54.253 52.037 0.020 0.000 0.631 423 A CB -0.812 18.201 19.000 0.021 0.000 0.814 423 A HN 0.606 nan 8.150 nan 0.000 0.446 424 A N -0.057 122.761 122.820 -0.003 0.000 2.066 424 A HA 0.043 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 -0.520 115.176 115.700 -0.007 0.000 2.436 425 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 425 S C 1.697 176.307 174.600 0.017 0.000 1.014 425 S CA 1.335 59.542 58.200 0.012 0.000 0.950 425 S CB -0.060 63.158 63.200 0.031 0.000 0.784 425 S HN 0.534 nan 8.310 nan 0.000 0.504 426 E N 1.508 121.716 120.200 0.014 0.000 2.030 426 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 426 E C 1.419 178.032 176.600 0.022 0.000 0.974 426 E CA 1.110 57.521 56.400 0.017 0.000 0.807 426 E CB -0.035 29.677 29.700 0.020 0.000 0.771 426 E HN 0.650 nan 8.360 nan 0.000 0.451 427 Q N -1.058 118.757 119.800 0.025 0.000 2.118 427 Q HA 0.382 4.722 4.340 -0.000 0.000 0.219 427 Q C 0.050 176.060 176.000 0.018 0.000 0.794 427 Q CA 0.092 55.913 55.803 0.031 0.000 1.035 427 Q CB 1.958 30.730 28.738 0.056 0.000 1.177 427 Q HN 0.197 nan 8.270 nan 0.000 0.478 428 G N -0.650 108.145 108.800 -0.009 0.000 3.008 428 G HA2 0.294 4.254 3.960 -0.000 0.000 0.181 428 G HA3 0.294 4.254 3.960 -0.000 0.000 0.181 428 G C 0.145 174.982 174.900 -0.105 0.000 1.309 428 G CA -0.565 44.491 45.100 -0.073 0.000 1.009 428 G HN 0.039 nan 8.290 nan 0.000 0.584 429 S N 0.401 115.907 115.700 -0.323 0.000 2.634 429 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 429 S C 0.985 175.053 174.600 -0.886 0.000 0.952 429 S CA -0.401 57.386 58.200 -0.689 0.000 0.930 429 S CB -0.169 62.601 63.200 -0.716 0.000 0.780 429 S HN 0.477 nan 8.310 nan 0.000 0.498 430 N N 1.760 120.180 118.700 -0.467 0.000 2.819 430 N HA 0.009 4.749 4.740 -0.000 0.000 0.284 430 N C -0.195 175.224 175.510 -0.152 0.000 1.196 430 N CA -0.103 52.690 53.050 -0.429 0.000 1.114 430 N CB -0.253 38.099 38.487 -0.225 0.000 1.437 430 N HN 0.205 nan 8.380 nan 0.000 0.518 431 Y N 0.163 120.338 120.300 -0.209 0.000 2.680 431 Y HA -0.001 4.549 4.550 -0.000 0.000 0.303 431 Y C 1.953 177.875 175.900 0.036 0.000 1.166 431 Y CA 0.073 58.121 58.100 -0.088 0.000 1.344 431 Y CB -0.407 37.933 38.460 -0.200 0.000 1.002 431 Y HN 0.363 nan 8.280 nan 0.000 0.537 432 S N -0.592 115.164 115.700 0.093 0.000 2.558 432 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 432 S C 0.858 175.566 174.600 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 63.267 63.200 0.135 0.000 0.776 432 S HN 0.241 nan 8.310 nan 0.000 0.526 433 K N 0.152 120.635 120.400 0.138 0.000 3.012 433 K HA -0.202 4.118 4.320 -0.000 0.000 0.259 433 K C -0.728 175.984 176.600 0.186 0.000 0.989 433 K CA 0.615 56.972 56.287 0.116 0.000 0.728 433 K CB -1.724 30.812 32.500 0.061 0.000 1.260 433 K HN 0.609 nan 8.250 nan 0.000 0.480 434 W N 0.851 122.160 121.300 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 -0.712 56.655 57.345 0.037 0.000 1.208 434 W CB 0.933 30.431 29.460 0.064 0.000 1.246 434 W HN 0.264 nan 8.180 nan 0.000 0.490 435 c N 8.649 127.035 118.600 -0.356 0.000 2.442 435 c HA 0.547 5.117 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 -0.685 41.748 42.510 -0.129 0.000 1.956 435 c HN 0.576 nan 8.230 nan 0.000 0.438 436 Y N 5.307 125.119 120.300 -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 57.181 58.100 -0.595 0.000 1.151 436 Y CB 1.347 39.249 38.460 -0.929 0.000 1.150 436 Y HN 0.813 nan 8.280 nan 0.000 0.450 437 K N 5.532 125.694 120.400 -0.397 0.000 2.015 437 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 437 K C -1.255 175.149 176.600 -0.327 0.000 1.052 437 K CA 2.698 58.794 56.287 -0.319 0.000 0.937 437 K CB -0.845 31.491 32.500 -0.272 0.000 0.719 437 K HN 0.516 nan 8.250 nan 0.000 0.446 438 P HA -0.162 nan 4.420 nan 0.000 0.217 438 P C 0.904 178.187 177.300 -0.028 0.000 1.148 438 P CA 1.111 64.037 63.100 -0.290 0.000 0.834 438 P CB -0.064 31.410 31.700 -0.376 0.000 0.783 439 F N 0.846 120.738 119.950 -0.096 0.000 2.118 439 F HA -0.098 4.429 4.527 -0.000 0.000 0.293 439 F C 2.135 177.912 175.800 -0.039 0.000 1.102 439 F CA 1.382 59.409 58.000 0.045 0.000 1.247 439 F CB -0.571 38.513 39.000 0.139 0.000 1.017 439 F HN -0.219 nan 8.300 nan 0.000 0.475 440 E N 0.417 120.632 120.200 0.026 0.000 2.114 440 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 440 E C 1.794 178.306 176.600 -0.146 0.000 1.008 440 E CA 1.679 58.033 56.400 -0.077 0.000 0.810 440 E CB -0.740 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 0.141 120.460 120.400 -0.134 0.000 2.311 441 D HA -0.100 4.539 4.640 -0.000 0.000 0.212 441 D C 1.997 178.197 176.300 -0.167 0.000 0.972 441 D CA 0.645 54.565 54.000 -0.134 0.000 0.887 441 D CB 0.023 40.753 40.800 -0.117 0.000 0.915 441 D HN 0.235 nan 8.370 nan 0.000 0.497 442 L N -0.195 120.888 121.223 -0.234 0.000 2.265 442 L HA 0.151 4.491 4.340 -0.000 0.000 0.195 442 L C 2.429 179.066 176.870 -0.387 0.000 1.083 442 L CA 0.034 54.695 54.840 -0.299 0.000 0.798 442 L CB -0.144 41.721 42.059 -0.323 0.000 0.989 442 L HN -0.086 nan 8.230 nan 0.000 0.472 443 I N 0.102 120.388 120.570 -0.475 0.000 2.194 443 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 443 I C 2.626 178.629 176.117 -0.189 0.000 1.093 443 I CA 1.526 62.598 61.300 -0.380 0.000 1.355 443 I CB 0.002 37.720 38.000 -0.470 0.000 1.046 443 I HN 0.438 nan 8.210 nan 0.000 0.413 444 Q N 0.735 120.444 119.800 -0.153 0.000 2.016 444 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 444 Q C -0.088 175.865 176.000 -0.078 0.000 0.978 444 Q CA 1.869 57.625 55.803 -0.078 0.000 0.833 444 Q CB -1.960 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 0.920 178.154 177.300 -0.109 0.000 1.150 445 P CA 1.913 64.955 63.100 -0.097 0.000 0.837 445 P CB -0.201 31.430 31.700 -0.115 0.000 0.786 446 A N -0.187 122.507 122.820 -0.210 0.000 2.131 446 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 446 A C 2.071 179.632 177.584 -0.038 0.000 1.158 446 A CA 1.429 53.297 52.037 -0.282 0.000 0.665 446 A CB -0.925 17.566 19.000 -0.849 0.000 0.795 446 A HN 0.179 nan 8.150 nan 0.000 0.460 447 R N -1.027 119.489 120.500 0.028 0.000 2.173 447 R HA 0.205 4.545 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 0.843 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 1.248 124.100 122.820 0.054 0.000 1.935 448 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 448 A C 1.228 178.847 177.584 0.059 0.000 1.178 448 A CA 0.799 52.866 52.037 0.050 0.000 0.640 448 A CB -0.378 18.634 19.000 0.020 0.000 0.825 448 A HN 0.347 nan 8.150 nan 0.000 0.447 449 T N -0.224 114.358 114.554 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 1.062 69.945 68.868 0.027 0.000 0.976 449 T HN 0.392 nan 8.240 nan 0.000 0.539 450 D N -0.905 119.541 120.400 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 1.149 121.590 120.400 0.069 0.000 2.498 451 D HA -0.091 4.549 4.640 -0.000 0.000 0.229 451 D C 1.329 177.681 176.300 0.087 0.000 1.188 451 D CA -0.106 53.933 54.000 0.066 0.000 1.028 451 D CB -0.363 40.461 40.800 0.039 0.000 1.087 451 D HN 0.147 nan 8.370 nan 0.000 0.510 452 H N 4.058 123.124 119.070 -0.007 0.000 2.437 452 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 452 H C 0.773 176.105 175.328 0.007 0.000 1.121 452 H CA 1.454 57.472 56.048 -0.049 0.000 1.255 452 H CB 0.538 30.193 29.762 -0.177 0.000 1.366 452 H HN 0.430 nan 8.280 nan 0.000 0.512 453 N N 0.780 119.543 118.700 0.105 0.000 2.216 453 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 453 N C 2.081 177.608 175.510 0.029 0.000 1.017 453 N CA 0.557 53.654 53.050 0.079 0.000 0.861 453 N CB -0.200 38.338 38.487 0.086 0.000 0.986 453 N HN 0.444 nan 8.380 nan 0.000 0.428 454 K N 1.577 121.985 120.400 0.014 0.000 2.097 454 K HA -0.008 4.311 4.320 -0.000 0.000 0.205 454 K C 2.000 178.575 176.600 -0.041 0.000 1.050 454 K CA 0.756 57.034 56.287 -0.015 0.000 0.938 454 K CB 0.172 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 2.306 178.678 176.300 0.120 0.000 1.137 455 R CA 1.559 57.674 56.100 0.026 0.000 0.951 455 R CB -0.570 29.876 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 2.008 64.445 62.300 0.228 0.000 1.027 456 V CB -0.449 31.485 31.823 0.186 0.000 0.646 456 V HN 0.257 nan 8.190 nan 0.000 0.447 457 E N -0.105 120.115 120.200 0.033 0.000 2.077 457 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 457 E C 1.904 178.461 176.600 -0.071 0.000 0.989 457 E CA 1.219 57.614 56.400 -0.008 0.000 0.800 457 E CB -0.363 29.327 29.700 -0.016 0.000 0.746 457 E HN 0.344 nan 8.360 nan 0.000 0.452 458 L N -0.311 120.822 121.223 -0.150 0.000 1.976 458 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 458 L C 2.157 178.826 176.870 -0.335 0.000 1.071 458 L CA 1.700 56.369 54.840 -0.284 0.000 0.746 458 L CB -1.238 40.567 42.059 -0.424 0.000 0.890 458 L HN 0.267 nan 8.230 nan 0.000 0.432 459 Y N 0.009 120.191 120.300 -0.196 0.000 2.315 459 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 459 Y C 2.475 178.187 175.900 -0.313 0.000 1.154 459 Y CA 1.087 58.971 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 -0.598 119.787 120.400 -0.024 0.000 2.057 460 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 460 K C 2.187 178.744 176.600 -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 0.195 nan 8.250 nan 0.000 0.439 461 Q N 0.310 120.058 119.800 -0.087 0.000 2.124 461 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 461 Q C 2.098 178.060 176.000 -0.063 0.000 0.977 461 Q CA 1.524 57.285 55.803 -0.069 0.000 0.850 461 Q CB -0.194 28.498 28.738 -0.077 0.000 0.901 461 Q HN 0.310 nan 8.270 nan 0.000 0.429 462 A N 0.864 123.588 122.820 -0.160 0.000 1.917 462 A HA -0.263 4.056 4.320 -0.000 0.000 0.219 462 A C 2.026 179.622 177.584 0.020 0.000 1.182 462 A CA 1.812 53.764 52.037 -0.142 0.000 0.633 462 A CB -0.601 18.064 19.000 -0.558 0.000 0.819 462 A HN 0.464 nan 8.150 nan 0.000 0.448 463 Q N -0.629 119.126 119.800 -0.076 0.000 2.226 463 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 463 Q C 2.086 178.108 176.000 0.038 0.000 0.975 463 Q CA 1.469 57.288 55.803 0.028 0.000 0.866 463 Q CB -0.351 28.380 28.738 -0.011 0.000 0.915 463 Q HN 0.542 nan 8.270 nan 0.000 0.440 464 V N -0.192 119.735 119.914 0.022 0.000 2.255 464 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 464 V C 2.206 178.370 176.094 0.115 0.000 1.038 464 V CA 1.398 63.719 62.300 0.034 0.000 1.008 464 V CB -0.523 31.305 31.823 0.009 0.000 0.645 464 V HN 0.174 nan 8.190 nan 0.000 0.449 465 V N -0.384 119.626 119.914 0.159 0.000 2.278 465 V HA -0.436 3.684 4.120 -0.000 0.000 0.251 465 V C 2.374 178.579 176.094 0.186 0.000 1.062 465 V CA 2.876 65.328 62.300 0.254 0.000 1.038 465 V CB -0.612 31.464 31.823 0.422 0.000 0.646 465 V HN 0.527 nan 8.190 nan 0.000 0.447 466 M N -0.901 118.773 119.600 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 0.186 119.192 119.070 -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 0.012 120.492 120.400 0.133 0.000 2.149 468 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 468 D C 1.957 178.252 176.300 -0.009 0.000 0.990 468 D CA 0.932 54.996 54.000 0.108 0.000 0.839 468 D CB -0.115 40.768 40.800 0.139 0.000 0.948 468 D HN 0.513 nan 8.370 nan 0.000 0.460 469 Q N -0.338 119.399 119.800 -0.106 0.000 2.389 469 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 469 Q C 0.717 176.525 176.000 -0.321 0.000 0.944 469 Q CA 0.545 56.218 55.803 -0.217 0.000 0.908 469 Q CB 0.140 28.730 28.738 -0.247 0.000 1.002 469 Q HN 0.234 nan 8.270 nan 0.000 0.493 470 A N 1.980 124.598 122.820 -0.338 0.000 2.640 470 A HA -0.147 4.173 4.320 -0.000 0.000 0.300 470 A C -1.289 176.105 177.584 -0.316 0.000 1.499 470 A CA 0.734 52.582 52.037 -0.315 0.000 0.759 470 A CB -1.358 17.478 19.000 -0.273 0.000 1.048 470 A HN 0.282 nan 8.150 nan 0.000 0.450 471 P HA 0.291 nan 4.420 nan 0.000 0.233 471 P C 0.465 177.661 177.300 -0.173 0.000 1.167 471 P CA 1.691 64.432 63.100 -0.598 0.000 0.770 471 P CB 0.058 30.905 31.700 -1.421 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 -1.748 175.660 177.584 -0.295 0.000 1.075 472 A CA -0.660 51.204 52.037 -0.288 0.000 0.680 472 A CB 0.690 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 1.960 122.977 121.223 -0.344 0.000 2.288 473 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 473 L C -0.981 175.860 176.870 -0.048 0.000 1.072 473 L CA -0.367 54.378 54.840 -0.158 0.000 0.862 473 L CB -0.408 41.575 42.059 -0.127 0.000 1.245 473 L HN 0.476 nan 8.230 nan 0.000 0.432 474 I N 5.996 126.530 120.570 -0.060 0.000 2.587 474 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 474 I C 1.157 177.270 176.117 -0.007 0.000 1.134 474 I CA 0.852 62.141 61.300 -0.017 0.000 1.410 474 I CB 0.525 38.475 38.000 -0.083 0.000 1.392 474 I HN 0.667 nan 8.210 nan 0.000 0.545 475 I N 4.793 125.375 120.570 0.020 0.000 2.834 475 I HA 0.358 4.528 4.170 -0.000 0.000 0.239 475 I C 0.899 176.955 176.117 -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 -0.671 122.058 122.820 -0.153 0.000 2.612 476 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 476 A C -1.590 175.828 177.584 -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 19.230 19.000 -0.685 0.000 1.279 476 A HN 0.332 nan 8.150 nan 0.000 0.411 477 H N 0.207 119.221 119.070 -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 1.782 31.543 29.762 -0.002 0.000 1.439 477 H HN 0.548 nan 8.280 nan 0.000 0.479 478 S N 1.624 117.425 115.700 0.167 0.000 2.578 478 S HA 0.347 4.817 4.470 -0.000 0.000 0.301 478 S C -0.237 174.422 174.600 0.099 0.000 1.091 478 S CA -0.729 57.560 58.200 0.148 0.000 1.032 478 S CB 1.090 64.451 63.200 0.268 0.000 1.064 478 S HN 0.611 nan 8.310 nan 0.000 0.508 479 T N 2.574 117.162 114.554 0.057 0.000 2.889 479 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 479 T C -0.466 174.096 174.700 -0.230 0.000 0.995 479 T CA -0.362 61.656 62.100 -0.137 0.000 1.092 479 T CB 0.940 69.654 68.868 -0.257 0.000 0.954 479 T HN 0.417 nan 8.240 nan 0.000 0.506 480 V N 4.477 124.216 119.914 -0.291 0.000 2.461 480 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 480 V C -0.692 175.178 176.094 -0.372 0.000 1.047 480 V CA -0.292 61.903 62.300 -0.176 0.000 0.955 480 V CB -0.057 31.732 31.823 -0.057 0.000 0.988 480 V HN 0.705 nan 8.190 nan 0.000 0.471 481 F N 3.050 123.053 119.950 0.088 0.000 2.499 481 F HA 0.490 5.017 4.527 -0.000 0.000 0.333 481 F C 0.377 176.205 175.800 0.046 0.000 1.138 481 F CA -0.649 57.383 58.000 0.053 0.000 0.945 481 F CB 1.792 40.806 39.000 0.024 0.000 1.181 481 F HN 0.394 nan 8.300 nan 0.000 0.435 482 E N 4.644 124.973 120.200 0.214 0.000 2.141 482 E HA 0.303 4.653 4.350 -0.000 0.000 0.259 482 E C -2.719 173.922 176.600 0.070 0.000 0.883 482 E CA -2.026 54.460 56.400 0.144 0.000 0.744 482 E CB 1.715 31.553 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 4.840 124.716 119.914 -0.064 0.000 2.686 484 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 484 V C 0.259 176.327 176.094 -0.043 0.000 1.065 484 V CA -0.979 61.255 62.300 -0.110 0.000 0.894 484 V CB 2.092 33.802 31.823 -0.188 0.000 1.004 484 V HN 0.424 nan 8.190 nan 0.000 0.424 485 R N 2.170 122.647 120.500 -0.038 0.000 2.623 485 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 485 R C 1.274 177.575 176.300 0.001 0.000 1.043 485 R CA 0.112 56.205 56.100 -0.011 0.000 1.083 485 R CB 0.240 30.531 30.300 -0.015 0.000 0.974 485 R HN 0.656 nan 8.270 nan 0.000 0.436 486 K N 1.969 122.376 120.400 0.012 0.000 2.211 486 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 486 K C 0.989 177.603 176.600 0.023 0.000 1.047 486 K CA 1.550 57.849 56.287 0.021 0.000 0.935 486 K CB 0.245 32.757 32.500 0.020 0.000 0.728 486 K HN 0.404 nan 8.250 nan 0.000 0.452 487 E N -0.128 120.082 120.200 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 0.159 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 2.513 122.447 119.914 0.032 0.000 2.385 488 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 488 V C 0.181 176.326 176.094 0.085 0.000 1.043 488 V CA -0.582 61.752 62.300 0.056 0.000 0.906 488 V CB 0.961 32.811 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 0.606 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 1.852 110.727 108.800 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 -0.351 174.642 174.900 0.156 0.000 1.002 490 G CA 0.136 45.307 45.100 0.117 0.000 0.702 490 G HN 0.584 nan 8.290 nan 0.000 0.515 491 Y N 0.373 120.718 120.300 0.075 0.000 2.319 491 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 491 Y C 0.245 176.174 175.900 0.048 0.000 1.133 491 Y CA -0.324 57.826 58.100 0.083 0.000 1.265 491 Y CB 1.279 39.805 38.460 0.110 0.000 1.218 491 Y HN 0.179 nan 8.280 nan 0.000 0.508 492 V N 6.928 126.535 119.914 -0.512 0.000 2.531 492 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 492 V C -0.761 175.015 176.094 -0.529 0.000 1.034 492 V CA -1.196 60.896 62.300 -0.346 0.000 0.865 492 V CB 1.535 33.218 31.823 -0.234 0.000 0.995 492 V HN 0.573 nan 8.190 nan 0.000 0.424 493 V N 3.772 123.548 119.914 -0.230 0.000 2.446 493 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 493 V C 0.257 176.261 176.094 -0.149 0.000 1.030 493 V CA 0.078 62.296 62.300 -0.137 0.000 1.033 493 V CB 1.102 32.935 31.823 0.017 0.000 0.993 493 V HN 0.945 nan 8.190 nan 0.000 0.477 494 D N 8.415 128.709 120.400 -0.175 0.000 2.316 494 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 494 D C -0.889 175.352 176.300 -0.099 0.000 1.171 494 D CA -1.981 51.947 54.000 -0.121 0.000 0.856 494 D CB 1.703 42.459 40.800 -0.073 0.000 1.090 494 D HN 0.254 nan 8.370 nan 0.000 0.476 495 P HA -0.129 nan 4.420 nan 0.000 0.220 495 P C 1.262 178.527 177.300 -0.059 0.000 1.148 495 P CA 0.757 63.821 63.100 -0.061 0.000 0.803 495 P CB 0.280 31.943 31.700 -0.062 0.000 0.782 496 L N -1.238 119.930 121.223 -0.093 0.000 2.650 496 L HA 0.178 4.518 4.340 -0.000 0.000 0.235 496 L C 1.660 178.486 176.870 -0.072 0.000 1.149 496 L CA 0.702 55.482 54.840 -0.099 0.000 0.887 496 L CB -1.223 40.743 42.059 -0.154 0.000 1.021 496 L HN 0.115 nan 8.230 nan 0.000 0.441 497 G N -0.416 108.340 108.800 -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 0.355 175.152 174.900 -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 -0.411 175.821 176.600 -0.614 0.000 0.995 498 K CA -0.558 55.531 56.287 -0.330 0.000 0.914 498 K CB 0.596 32.865 32.500 -0.384 0.000 1.057 498 K HN 0.420 nan 8.250 nan 0.000 0.462 499 H N 0.832 119.651 119.070 -0.419 0.000 2.786 499 H HA 0.233 4.789 4.556 -0.000 0.000 0.284 499 H C -0.564 174.184 175.328 -0.967 0.000 1.104 499 H CA -0.370 55.324 56.048 -0.590 0.000 1.339 499 H CB 0.270 29.640 29.762 -0.653 0.000 1.427 499 H HN 0.303 nan 8.280 nan 0.000 0.497 500 H N 2.931 121.633 119.070 -0.613 0.000 2.620 500 H HA 0.040 4.596 4.556 -0.000 0.000 0.313 500 H C -0.134 174.895 175.328 -0.498 0.000 1.075 500 H CA 0.167 55.929 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 0.905 120.980 119.950 0.208 0.000 2.706 501 F HA 0.111 4.638 4.527 -0.000 0.000 0.313 501 F C 1.602 177.585 175.800 0.305 0.000 1.096 501 F CA -0.302 57.830 58.000 0.220 0.000 1.219 501 F CB 0.354 39.423 39.000 0.115 0.000 1.051 501 F HN 0.431 nan 8.300 nan 0.000 0.568 502 E N 0.936 121.370 120.200 0.390 0.000 2.015 502 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 502 E C 1.933 178.608 176.600 0.125 0.000 0.991 502 E CA 1.551 58.067 56.400 0.194 0.000 0.802 502 E CB -0.576 29.136 29.700 0.021 0.000 0.759 502 E HN 0.264 nan 8.360 nan 0.000 0.447 503 N N 1.501 120.260 118.700 0.098 0.000 2.443 503 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 503 N C 0.556 176.133 175.510 0.111 0.000 1.037 503 N CA 0.364 53.452 53.050 0.064 0.000 0.896 503 N CB -0.473 38.021 38.487 0.011 0.000 0.959 503 N HN 0.046 nan 8.380 nan 0.000 0.442 504 V N 1.151 121.182 119.914 0.196 0.000 2.924 504 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 504 V C 0.263 176.460 176.094 0.172 0.000 1.073 504 V CA -0.129 62.308 62.300 0.227 0.000 1.098 504 V CB 1.291 33.339 31.823 0.375 0.000 1.000 504 V HN 0.617 nan 8.190 nan 0.000 0.484 505 S N 5.332 121.115 115.700 0.139 0.000 2.750 505 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 505 S C -0.943 173.706 174.600 0.083 0.000 1.165 505 S CA -0.591 57.669 58.200 0.099 0.000 1.047 505 S CB 1.023 64.267 63.200 0.074 0.000 1.056 505 S HN 0.699 nan 8.310 nan 0.000 0.481 506 I N 3.014 123.625 120.570 0.069 0.000 2.566 506 I HA 0.682 4.852 4.170 -0.000 0.000 0.303 506 I C -0.439 175.700 176.117 0.038 0.000 0.983 506 I CA -0.159 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