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 2bs9_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNEP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.876 174.900 -0.040 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 V N 1.180 121.070 119.914 -0.039 0.000 2.350 3 V HA 0.510 4.630 4.120 0.000 0.000 0.276 3 V C 0.160 176.190 176.094 -0.106 0.000 1.028 3 V CA -0.646 61.626 62.300 -0.047 0.000 0.860 3 V CB 1.180 32.992 31.823 -0.019 0.000 0.990 3 V HN 0.603 nan 8.190 nan 0.000 0.453 4 V N 5.107 124.913 119.914 -0.180 0.000 2.398 4 V HA 0.385 4.505 4.120 0.000 0.000 0.286 4 V C 0.196 176.102 176.094 -0.313 0.000 1.026 4 V CA -0.723 61.370 62.300 -0.343 0.000 0.868 4 V CB 1.595 33.087 31.823 -0.551 0.000 0.982 4 V HN 0.817 nan 8.190 nan 0.000 0.443 5 N N 3.301 121.828 118.700 -0.288 0.000 2.457 5 N HA 0.326 5.066 4.740 0.000 0.000 0.250 5 N C -0.653 174.721 175.510 -0.228 0.000 0.982 5 N CA -0.232 52.699 53.050 -0.199 0.000 0.941 5 N CB 2.055 40.475 38.487 -0.111 0.000 1.120 5 N HN 0.423 nan 8.380 nan 0.000 0.505 6 V N 5.065 124.861 119.914 -0.197 0.000 2.455 6 V HA 0.192 4.313 4.120 0.000 0.000 0.273 6 V C -1.849 174.207 176.094 -0.064 0.000 1.045 6 V CA -1.315 60.900 62.300 -0.142 0.000 0.976 6 V CB 0.721 32.470 31.823 -0.123 0.000 0.993 6 V HN 0.489 nan 8.190 nan 0.000 0.475 7 P HA 0.226 nan 4.420 nan 0.000 0.272 7 P C 0.797 178.095 177.300 -0.003 0.000 1.223 7 P CA -0.109 62.990 63.100 -0.002 0.000 0.784 7 P CB 0.730 32.444 31.700 0.024 0.000 0.923 8 S N 0.207 115.905 115.700 -0.003 0.000 2.356 8 S HA -0.092 4.378 4.470 0.000 0.000 0.223 8 S C 0.605 175.208 174.600 0.005 0.000 1.032 8 S CA 1.415 59.613 58.200 -0.003 0.000 1.005 8 S CB -0.575 62.624 63.200 -0.002 0.000 0.867 8 S HN 0.580 nan 8.310 nan 0.000 0.449 9 N N -1.233 117.474 118.700 0.011 0.000 2.577 9 N HA 0.662 5.402 4.740 0.000 0.000 0.285 9 N C -0.558 174.967 175.510 0.025 0.000 1.309 9 N CA -0.482 52.578 53.050 0.018 0.000 0.798 9 N CB 1.857 40.354 38.487 0.017 0.000 1.463 9 N HN 0.255 nan 8.380 nan 0.000 0.518 10 G N -0.641 108.176 108.800 0.030 0.000 2.659 10 G HA2 0.300 4.260 3.960 0.000 0.000 0.296 10 G HA3 0.300 4.260 3.960 0.000 0.000 0.296 10 G C -0.037 174.885 174.900 0.036 0.000 1.369 10 G CA -0.309 44.813 45.100 0.036 0.000 0.937 10 G HN 0.263 nan 8.290 nan 0.000 0.485 11 R N -0.205 120.316 120.500 0.035 0.000 2.066 11 R HA 0.145 4.485 4.340 0.000 0.000 0.224 11 R C 0.848 177.171 176.300 0.040 0.000 1.122 11 R CA 0.541 56.661 56.100 0.033 0.000 0.974 11 R CB -0.083 30.234 30.300 0.029 0.000 0.871 11 R HN 0.543 nan 8.270 nan 0.000 0.435 12 E N 1.640 121.867 120.200 0.045 0.000 2.345 12 E HA 0.123 4.473 4.350 0.000 0.000 0.259 12 E C -0.440 176.207 176.600 0.078 0.000 1.117 12 E CA -0.093 56.340 56.400 0.055 0.000 0.913 12 E CB 0.957 30.689 29.700 0.053 0.000 1.057 12 E HN -0.094 nan 8.360 nan 0.000 0.432 13 K N 2.325 122.780 120.400 0.091 0.000 2.358 13 K HA 0.240 4.560 4.320 0.000 0.000 0.260 13 K C -0.273 176.433 176.600 0.175 0.000 0.956 13 K CA -0.805 55.553 56.287 0.120 0.000 0.834 13 K CB 1.004 33.555 32.500 0.084 0.000 1.102 13 K HN 0.325 nan 8.250 nan 0.000 0.431 14 F N 3.944 123.935 119.950 0.068 0.000 2.543 14 F HA 0.043 4.570 4.527 0.000 0.000 0.375 14 F C 0.479 176.370 175.800 0.152 0.000 1.075 14 F CA 0.196 58.258 58.000 0.102 0.000 1.225 14 F CB 0.474 39.530 39.000 0.093 0.000 1.099 14 F HN 0.225 nan 8.300 nan 0.000 0.561 15 K N 5.795 125.924 120.400 -0.453 0.000 2.090 15 K HA 0.194 4.514 4.320 0.000 0.000 0.250 15 K C 0.454 176.871 176.600 -0.305 0.000 1.004 15 K CA -0.691 55.432 56.287 -0.273 0.000 0.919 15 K CB 1.197 33.618 32.500 -0.132 0.000 1.045 15 K HN 0.637 nan 8.250 nan 0.000 0.471 16 K N 1.365 121.716 120.400 -0.082 0.000 2.469 16 K HA 0.023 4.343 4.320 0.000 0.000 0.201 16 K C 0.674 177.153 176.600 -0.201 0.000 1.028 16 K CA -0.005 56.221 56.287 -0.102 0.000 1.170 16 K CB 0.016 32.465 32.500 -0.085 0.000 0.874 16 K HN 0.380 nan 8.250 nan 0.000 0.507 17 N N 1.397 120.075 118.700 -0.037 0.000 2.192 17 N HA -0.201 4.539 4.740 0.000 0.000 0.188 17 N C 1.388 176.885 175.510 -0.022 0.000 1.013 17 N CA 1.201 54.275 53.050 0.041 0.000 0.863 17 N CB -0.157 38.431 38.487 0.168 0.000 0.990 17 N HN 0.506 nan 8.380 nan 0.000 0.430 18 W N 1.962 123.208 121.300 -0.089 0.000 2.392 18 W HA -0.088 4.572 4.660 0.000 0.000 0.279 18 W C 0.606 177.038 176.519 -0.145 0.000 1.225 18 W CA 0.945 58.077 57.345 -0.357 0.000 1.233 18 W CB -0.514 28.872 29.460 -0.123 0.000 1.122 18 W HN 0.216 nan 8.180 nan 0.000 0.561 19 K N -0.767 119.026 120.400 -1.013 0.000 2.478 19 K HA 0.116 4.436 4.320 0.000 0.000 0.205 19 K C 1.299 177.777 176.600 -0.202 0.000 1.033 19 K CA -0.516 55.327 56.287 -0.740 0.000 1.091 19 K CB -0.991 30.487 32.500 -1.703 0.000 0.844 19 K HN -0.069 nan 8.250 nan 0.000 0.507 20 F N 1.262 121.070 119.950 -0.236 0.000 2.126 20 F HA -0.078 4.449 4.527 0.000 0.000 0.299 20 F C 0.550 176.372 175.800 0.037 0.000 1.096 20 F CA 0.681 58.635 58.000 -0.077 0.000 1.255 20 F CB 0.228 39.183 39.000 -0.075 0.000 0.997 20 F HN 0.263 nan 8.300 nan 0.000 0.479 21 C N -0.041 119.310 119.300 0.084 0.000 3.086 21 C HA 0.740 5.200 4.460 0.000 0.000 0.311 21 C C -1.020 173.796 174.990 -0.290 0.000 1.260 21 C CA -0.875 58.089 59.018 -0.090 0.000 1.426 21 C CB 0.940 28.686 27.740 0.009 0.000 1.826 21 C HN 0.041 nan 8.230 nan 0.000 0.474 22 V N 3.543 123.120 119.914 -0.562 0.000 2.925 22 V HA 0.879 4.999 4.120 0.000 0.000 0.311 22 V C 0.393 176.215 176.094 -0.453 0.000 1.104 22 V CA 0.587 62.425 62.300 -0.769 0.000 0.954 22 V CB 2.100 32.921 31.823 -1.670 0.000 1.022 22 V HN 1.260 nan 8.190 nan 0.000 0.427 23 G N 2.130 110.754 108.800 -0.293 0.000 2.562 23 G HA2 0.604 4.564 3.960 0.000 0.000 0.275 23 G HA3 0.604 4.564 3.960 0.000 0.000 0.275 23 G C -0.320 174.438 174.900 -0.237 0.000 1.196 23 G CA 0.312 45.323 45.100 -0.150 0.000 0.908 23 G HN 1.118 nan 8.290 nan 0.000 0.524 24 T N -1.821 112.535 114.554 -0.329 0.000 2.853 24 T HA 0.604 4.955 4.350 0.000 0.000 0.311 24 T C 0.578 175.086 174.700 -0.320 0.000 1.307 24 T CA 0.363 62.386 62.100 -0.129 0.000 1.019 24 T CB 1.062 70.038 68.868 0.181 0.000 1.264 24 T HN 1.081 nan 8.240 nan 0.000 0.497 25 G N 1.687 110.474 108.800 -0.022 0.000 2.716 25 G HA2 0.407 4.367 3.960 0.000 0.000 0.251 25 G HA3 0.407 4.367 3.960 0.000 0.000 0.251 25 G C 0.172 174.992 174.900 -0.133 0.000 1.224 25 G CA -0.576 44.438 45.100 -0.144 0.000 0.891 25 G HN 1.086 nan 8.290 nan 0.000 0.561 26 R N -0.258 120.054 120.500 -0.312 0.000 2.698 26 R HA 0.065 4.405 4.340 0.000 0.000 0.266 26 R C 1.058 177.212 176.300 -0.244 0.000 1.026 26 R CA -0.498 55.413 56.100 -0.316 0.000 1.102 26 R CB 0.343 30.134 30.300 -0.847 0.000 0.978 26 R HN 0.340 nan 8.270 nan 0.000 0.436 27 L N 2.403 123.527 121.223 -0.166 0.000 2.127 27 L HA -0.139 4.202 4.340 0.000 0.000 0.211 27 L C 2.378 179.080 176.870 -0.280 0.000 1.089 27 L CA 2.105 56.851 54.840 -0.156 0.000 0.757 27 L CB -1.076 40.946 42.059 -0.060 0.000 0.899 27 L HN 1.095 nan 8.230 nan 0.000 0.434 28 G N -0.091 108.544 108.800 -0.276 0.000 2.448 28 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 28 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 28 G C 1.636 176.316 174.900 -0.367 0.000 1.127 28 G CA 0.197 45.119 45.100 -0.297 0.000 0.766 28 G HN 0.307 nan 8.290 nan 0.000 0.552 29 L N 0.543 121.543 121.223 -0.373 0.000 2.376 29 L HA 0.096 4.436 4.340 0.000 0.000 0.219 29 L C 3.121 179.649 176.870 -0.570 0.000 1.133 29 L CA 0.452 55.096 54.840 -0.327 0.000 0.816 29 L CB -0.160 41.800 42.059 -0.164 0.000 0.933 29 L HN 0.271 nan 8.230 nan 0.000 0.449 30 A N 0.211 122.451 122.820 -0.967 0.000 2.178 30 A HA -0.094 4.226 4.320 0.000 0.000 0.218 30 A C 2.142 179.312 177.584 -0.690 0.000 1.157 30 A CA 0.983 52.151 52.037 -1.448 0.000 0.689 30 A CB -0.517 17.812 19.000 -1.119 0.000 0.787 30 A HN 0.426 nan 8.150 nan 0.000 0.465 31 L N -0.656 120.263 121.223 -0.507 0.000 2.376 31 L HA -0.082 4.258 4.340 0.000 0.000 0.219 31 L C 1.028 177.747 176.870 -0.251 0.000 1.133 31 L CA 0.255 54.871 54.840 -0.373 0.000 0.816 31 L CB -0.401 41.382 42.059 -0.460 0.000 0.933 31 L HN 0.459 nan 8.230 nan 0.000 0.449 32 Q N 0.511 120.182 119.800 -0.215 0.000 2.332 32 Q HA -0.020 4.320 4.340 0.000 0.000 0.263 32 Q C 0.947 176.909 176.000 -0.063 0.000 0.979 32 Q CA 0.013 55.747 55.803 -0.114 0.000 0.885 32 Q CB 1.308 30.002 28.738 -0.074 0.000 1.218 32 Q HN 0.084 nan 8.270 nan 0.000 0.405 33 K N 2.295 122.655 120.400 -0.066 0.000 2.097 33 K HA -0.242 4.079 4.320 0.000 0.000 0.206 33 K C 1.527 178.087 176.600 -0.067 0.000 1.049 33 K CA 1.581 57.838 56.287 -0.050 0.000 0.933 33 K CB 0.255 32.725 32.500 -0.049 0.000 0.717 33 K HN 0.541 nan 8.250 nan 0.000 0.442 34 E N -0.013 120.116 120.200 -0.118 0.000 2.077 34 E HA -0.229 4.121 4.350 0.000 0.000 0.193 34 E C 1.774 178.137 176.600 -0.394 0.000 0.989 34 E CA 1.449 57.693 56.400 -0.261 0.000 0.800 34 E CB -0.410 29.130 29.700 -0.267 0.000 0.746 34 E HN 0.412 nan 8.360 nan 0.000 0.452 35 Y N 0.487 120.608 120.300 -0.298 0.000 2.097 35 Y HA -0.227 4.324 4.550 0.000 0.000 0.282 35 Y C 1.904 177.798 175.900 -0.011 0.000 1.152 35 Y CA 2.048 60.059 58.100 -0.149 0.000 1.136 35 Y CB -0.143 38.294 38.460 -0.040 0.000 0.975 35 Y HN 0.051 nan 8.280 nan 0.000 0.498 36 L N -0.174 121.206 121.223 0.262 0.000 2.131 36 L HA -0.214 4.126 4.340 0.000 0.000 0.210 36 L C 2.000 178.919 176.870 0.082 0.000 1.092 36 L CA 1.174 56.121 54.840 0.178 0.000 0.759 36 L CB -0.632 41.486 42.059 0.098 0.000 0.903 36 L HN 0.261 nan 8.230 nan 0.000 0.435 37 D N -0.209 120.195 120.400 0.007 0.000 2.087 37 D HA -0.201 4.439 4.640 0.000 0.000 0.192 37 D C 2.066 178.444 176.300 0.130 0.000 0.993 37 D CA 1.588 55.606 54.000 0.029 0.000 0.828 37 D CB -0.319 40.472 40.800 -0.016 0.000 0.968 37 D HN 0.468 nan 8.370 nan 0.000 0.448 38 H N -0.192 118.905 119.070 0.045 0.000 2.421 38 H HA 0.002 4.558 4.556 0.000 0.000 0.298 38 H C 2.257 177.708 175.328 0.205 0.000 1.087 38 H CA 0.063 56.146 56.048 0.058 0.000 1.330 38 H CB 0.199 29.907 29.762 -0.091 0.000 1.388 38 H HN 0.076 nan 8.280 nan 0.000 0.526 39 L N 1.103 122.529 121.223 0.338 0.000 2.109 39 L HA -0.157 4.183 4.340 0.000 0.000 0.207 39 L C 2.483 179.391 176.870 0.063 0.000 1.086 39 L CA 1.168 56.064 54.840 0.094 0.000 0.760 39 L CB -0.191 41.804 42.059 -0.107 0.000 0.910 39 L HN 0.230 nan 8.230 nan 0.000 0.437 40 K N -0.055 120.397 120.400 0.086 0.000 2.057 40 K HA -0.245 4.075 4.320 0.000 0.000 0.206 40 K C 2.132 178.782 176.600 0.084 0.000 1.050 40 K CA 1.346 57.671 56.287 0.062 0.000 0.935 40 K CB -0.097 32.438 32.500 0.057 0.000 0.715 40 K HN 0.158 nan 8.250 nan 0.000 0.439 41 L N 1.021 122.317 121.223 0.123 0.000 2.012 41 L HA -0.148 4.192 4.340 0.000 0.000 0.210 41 L C 2.032 179.034 176.870 0.219 0.000 1.073 41 L CA 1.459 56.388 54.840 0.148 0.000 0.748 41 L CB -0.438 41.689 42.059 0.114 0.000 0.891 41 L HN 0.015 nan 8.230 nan 0.000 0.431 42 V N -0.441 119.623 119.914 0.250 0.000 2.407 42 V HA -0.252 3.868 4.120 0.000 0.000 0.248 42 V C 2.569 178.713 176.094 0.082 0.000 1.055 42 V CA 1.627 64.079 62.300 0.252 0.000 1.049 42 V CB -0.578 31.430 31.823 0.309 0.000 0.662 42 V HN 0.548 nan 8.190 nan 0.000 0.455 43 Q N -0.555 119.270 119.800 0.042 0.000 2.311 43 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 43 Q C 2.130 178.111 176.000 -0.031 0.000 0.954 43 Q CA 0.943 56.728 55.803 -0.030 0.000 0.885 43 Q CB -0.029 28.678 28.738 -0.051 0.000 0.963 43 Q HN 0.717 nan 8.270 nan 0.000 0.471 44 E N 0.158 120.367 120.200 0.015 0.000 2.072 44 E HA -0.090 4.260 4.350 0.000 0.000 0.190 44 E C 1.738 178.348 176.600 0.016 0.000 0.982 44 E CA 0.712 57.124 56.400 0.021 0.000 0.803 44 E CB 0.308 30.039 29.700 0.051 0.000 0.755 44 E HN 0.082 nan 8.360 nan 0.000 0.453 45 K N -0.223 120.191 120.400 0.023 0.000 2.287 45 K HA 0.219 4.539 4.320 0.000 0.000 0.199 45 K C 0.834 177.372 176.600 -0.105 0.000 1.061 45 K CA 0.398 56.684 56.287 -0.001 0.000 0.976 45 K CB 0.871 33.418 32.500 0.077 0.000 0.898 45 K HN 0.082 nan 8.250 nan 0.000 0.492 46 I N -0.099 120.349 120.570 -0.203 0.000 2.603 46 I HA 0.377 4.547 4.170 0.000 0.000 0.300 46 I C -0.026 175.872 176.117 -0.366 0.000 1.017 46 I CA -1.135 59.971 61.300 -0.325 0.000 1.098 46 I CB 2.217 39.877 38.000 -0.565 0.000 1.279 46 I HN -0.091 nan 8.210 nan 0.000 0.437 47 G N 4.405 112.943 108.800 -0.437 0.000 2.866 47 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 47 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 47 G C -0.918 173.712 174.900 -0.449 0.000 1.476 47 G CA -0.278 44.614 45.100 -0.347 0.000 1.048 47 G HN 0.298 nan 8.290 nan 0.000 0.542 48 F N 0.625 120.403 119.950 -0.286 0.000 2.410 48 F HA 0.373 4.901 4.527 0.000 0.000 0.334 48 F C 1.883 177.442 175.800 -0.402 0.000 1.134 48 F CA -0.511 57.278 58.000 -0.350 0.000 1.227 48 F CB 1.524 40.315 39.000 -0.347 0.000 1.194 48 F HN 0.339 nan 8.300 nan 0.000 0.571 49 R N 0.503 120.845 120.500 -0.263 0.000 2.112 49 R HA 0.078 4.418 4.340 0.000 0.000 0.216 49 R C -0.707 175.080 176.300 -0.854 0.000 1.080 49 R CA 0.820 56.593 56.100 -0.546 0.000 0.996 49 R CB 0.104 30.059 30.300 -0.575 0.000 0.902 49 R HN 0.517 nan 8.270 nan 0.000 0.449 50 Y N -0.988 118.974 120.300 -0.564 0.000 2.605 50 Y HA 0.530 5.080 4.550 0.000 0.000 0.343 50 Y C -0.601 174.989 175.900 -0.516 0.000 1.036 50 Y CA -1.076 56.684 58.100 -0.567 0.000 1.065 50 Y CB 1.957 40.056 38.460 -0.603 0.000 1.288 50 Y HN -0.178 nan 8.280 nan 0.000 0.481 51 I N 1.785 122.126 120.570 -0.381 0.000 2.619 51 I HA 0.532 4.703 4.170 0.000 0.000 0.292 51 I C -1.504 174.415 176.117 -0.330 0.000 1.100 51 I CA -0.849 60.164 61.300 -0.479 0.000 1.043 51 I CB 1.485 39.014 38.000 -0.785 0.000 1.239 51 I HN 0.546 nan 8.210 nan 0.000 0.420 52 R N 5.326 125.673 120.500 -0.256 0.000 2.502 52 R HA 0.750 5.090 4.340 0.000 0.000 0.300 52 R C -1.280 174.999 176.300 -0.035 0.000 0.984 52 R CA -0.462 55.532 56.100 -0.177 0.000 0.882 52 R CB 1.736 31.836 30.300 -0.333 0.000 1.180 52 R HN 0.905 nan 8.270 nan 0.000 0.444 53 G N 2.099 110.890 108.800 -0.015 0.000 2.721 53 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 53 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 53 G C -1.202 173.706 174.900 0.013 0.000 1.383 53 G CA -0.549 44.570 45.100 0.033 0.000 0.788 53 G HN 0.536 nan 8.290 nan 0.000 0.500 54 H N -1.002 118.196 119.070 0.213 0.000 2.544 54 H HA 0.492 5.048 4.556 0.000 0.000 0.365 54 H C 1.422 176.738 175.328 -0.021 0.000 1.268 54 H CA 0.588 56.662 56.048 0.042 0.000 1.400 54 H CB 1.063 31.017 29.762 0.320 0.000 1.538 54 H HN 1.553 nan 8.280 nan 0.000 0.597 55 G N 0.218 109.043 108.800 0.041 0.000 2.157 55 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 55 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 55 G C 1.156 176.121 174.900 0.108 0.000 0.979 55 G CA 0.526 45.690 45.100 0.107 0.000 0.650 55 G HN 0.576 nan 8.290 nan 0.000 0.529 56 L N 0.048 121.342 121.223 0.119 0.000 2.051 56 L HA 0.024 4.364 4.340 0.000 0.000 0.214 56 L C 2.263 179.284 176.870 0.252 0.000 1.076 56 L CA 2.844 57.797 54.840 0.188 0.000 0.758 56 L CB -0.242 41.950 42.059 0.221 0.000 0.890 56 L HN 0.448 nan 8.230 nan 0.000 0.433 57 L N -1.464 119.933 121.223 0.290 0.000 2.640 57 L HA 0.211 4.551 4.340 0.000 0.000 0.230 57 L C 1.023 178.102 176.870 0.349 0.000 1.123 57 L CA -0.402 54.636 54.840 0.329 0.000 0.900 57 L CB -0.128 42.157 42.059 0.378 0.000 1.146 57 L HN 0.021 nan 8.230 nan 0.000 0.484 58 S N -0.027 115.880 115.700 0.344 0.000 2.608 58 S HA 0.026 4.496 4.470 0.000 0.000 0.261 58 S C 0.784 175.565 174.600 0.302 0.000 1.314 58 S CA -0.475 57.960 58.200 0.392 0.000 0.992 58 S CB 0.885 64.409 63.200 0.541 0.000 0.935 58 S HN 0.190 nan 8.310 nan 0.000 0.564 59 D N 1.035 121.612 120.400 0.295 0.000 2.347 59 D HA -0.076 4.564 4.640 0.000 0.000 0.215 59 D C 1.406 177.819 176.300 0.189 0.000 0.976 59 D CA 0.497 54.633 54.000 0.227 0.000 0.884 59 D CB -0.101 40.823 40.800 0.207 0.000 0.915 59 D HN 0.624 nan 8.370 nan 0.000 0.526 60 D N 0.569 121.079 120.400 0.183 0.000 2.123 60 D HA -0.112 4.528 4.640 0.000 0.000 0.200 60 D C 2.071 178.510 176.300 0.232 0.000 0.976 60 D CA 0.476 54.570 54.000 0.157 0.000 0.831 60 D CB -0.612 40.229 40.800 0.068 0.000 0.974 60 D HN 0.048 nan 8.370 nan 0.000 0.469 61 V N 0.589 120.621 119.914 0.197 0.000 2.515 61 V HA 0.025 4.145 4.120 0.000 0.000 0.250 61 V C 2.011 178.267 176.094 0.269 0.000 1.058 61 V CA 1.571 64.033 62.300 0.269 0.000 1.064 61 V CB -1.136 30.792 31.823 0.174 0.000 0.675 61 V HN 0.632 nan 8.190 nan 0.000 0.461 62 G N -0.412 108.504 108.800 0.193 0.000 2.160 62 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 62 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 62 G C 0.588 175.529 174.900 0.069 0.000 1.022 62 G CA 0.552 45.721 45.100 0.116 0.000 0.741 62 G HN 0.467 nan 8.290 nan 0.000 0.508 63 I N -1.298 119.336 120.570 0.107 0.000 2.252 63 I HA 0.002 4.172 4.170 0.000 0.000 0.245 63 I C 1.405 177.555 176.117 0.055 0.000 1.102 63 I CA 0.944 62.260 61.300 0.026 0.000 1.385 63 I CB -0.051 38.014 38.000 0.109 0.000 1.064 63 I HN 0.327 nan 8.210 nan 0.000 0.414 64 Y N 3.072 123.398 120.300 0.043 0.000 2.353 64 Y HA 0.458 5.008 4.550 0.000 0.000 0.340 64 Y C -0.009 175.894 175.900 0.004 0.000 0.972 64 Y CA -0.753 57.357 58.100 0.015 0.000 1.157 64 Y CB 0.190 38.707 38.460 0.096 0.000 1.157 64 Y HN -0.064 nan 8.280 nan 0.000 0.495 65 R N 3.975 124.054 120.500 -0.703 0.000 2.867 65 R HA 0.484 4.824 4.340 0.000 0.000 0.268 65 R C -1.352 174.548 176.300 -0.667 0.000 1.014 65 R CA -1.046 54.742 56.100 -0.518 0.000 0.946 65 R CB 2.096 32.264 30.300 -0.220 0.000 1.208 65 R HN 0.823 nan 8.270 nan 0.000 0.477 66 E N 0.405 120.382 120.200 -0.371 0.000 2.287 66 E HA 0.426 4.776 4.350 0.000 0.000 0.274 66 E C -1.036 175.469 176.600 -0.158 0.000 0.896 66 E CA -1.009 55.246 56.400 -0.241 0.000 0.788 66 E CB 2.289 31.889 29.700 -0.167 0.000 1.244 66 E HN 0.194 nan 8.360 nan 0.000 0.408 67 V N 1.447 121.272 119.914 -0.149 0.000 3.730 67 V HA -0.172 3.949 4.120 0.000 0.000 0.415 67 V C -0.426 175.612 176.094 -0.093 0.000 0.656 67 V CA 0.680 62.892 62.300 -0.145 0.000 1.836 67 V CB -0.886 30.843 31.823 -0.157 0.000 2.281 67 V HN 0.962 nan 8.190 nan 0.000 0.487 68 E N 4.226 124.377 120.200 -0.081 0.000 2.081 68 E HA 0.629 4.979 4.350 0.000 0.000 0.281 68 E C -0.533 176.039 176.600 -0.047 0.000 0.986 68 E CA -0.674 55.694 56.400 -0.054 0.000 0.796 68 E CB 0.912 30.584 29.700 -0.047 0.000 1.085 68 E HN 0.669 nan 8.360 nan 0.000 0.398 69 I N 5.529 126.079 120.570 -0.034 0.000 2.389 69 I HA 0.158 4.328 4.170 0.000 0.000 0.288 69 I C 0.667 176.774 176.117 -0.016 0.000 0.999 69 I CA -0.297 60.987 61.300 -0.025 0.000 1.129 69 I CB 1.363 39.352 38.000 -0.018 0.000 1.288 69 I HN 0.784 nan 8.210 nan 0.000 0.444 70 D N 4.345 124.735 120.400 -0.015 0.000 4.508 70 D HA -0.246 4.395 4.640 0.000 0.000 0.178 70 D C 1.105 177.398 176.300 -0.012 0.000 0.644 70 D CA 2.223 56.216 54.000 -0.011 0.000 1.244 70 D CB -0.721 40.076 40.800 -0.006 0.000 0.727 70 D HN 0.787 nan 8.370 nan 0.000 0.495 71 G N 1.249 110.044 108.800 -0.009 0.000 3.829 71 G HA2 0.307 4.267 3.960 0.000 0.000 0.279 71 G HA3 0.307 4.267 3.960 0.000 0.000 0.279 71 G C -0.068 174.827 174.900 -0.007 0.000 1.008 71 G CA 0.158 45.252 45.100 -0.009 0.000 0.840 71 G HN 0.268 nan 8.290 nan 0.000 0.474 72 E N 0.559 120.755 120.200 -0.007 0.000 2.312 72 E HA 0.481 4.832 4.350 0.000 0.000 0.267 72 E C -0.584 176.011 176.600 -0.008 0.000 0.894 72 E CA -0.904 55.494 56.400 -0.003 0.000 0.773 72 E CB 1.430 31.133 29.700 0.004 0.000 1.241 72 E HN -0.139 nan 8.360 nan 0.000 0.432 73 M N 2.606 122.204 119.600 -0.004 0.000 2.188 73 M HA 0.312 4.792 4.480 0.000 0.000 0.354 73 M C -0.407 175.889 176.300 -0.006 0.000 1.342 73 M CA 0.102 55.394 55.300 -0.012 0.000 1.117 73 M CB 0.115 32.714 32.600 -0.002 0.000 1.670 73 M HN 0.295 nan 8.290 nan 0.000 0.466 74 K N 4.426 124.807 120.400 -0.031 0.000 2.426 74 K HA 0.640 4.960 4.320 0.000 0.000 0.251 74 K C -2.577 173.971 176.600 -0.087 0.000 0.941 74 K CA -1.456 54.815 56.287 -0.026 0.000 0.808 74 K CB 2.407 34.899 32.500 -0.013 0.000 1.265 74 K HN 0.283 nan 8.250 nan 0.000 0.432 75 P HA 0.177 nan 4.420 nan 0.000 0.275 75 P C -1.242 175.818 177.300 -0.400 0.000 1.227 75 P CA -0.144 62.767 63.100 -0.315 0.000 0.781 75 P CB 0.444 32.041 31.700 -0.172 0.000 0.906 76 F N 3.015 122.500 119.950 -0.775 0.000 2.557 76 F HA 0.437 4.965 4.527 0.000 0.000 0.316 76 F C -1.474 173.867 175.800 -0.766 0.000 1.141 76 F CA -0.939 56.690 58.000 -0.619 0.000 0.922 76 F CB 1.431 40.203 39.000 -0.381 0.000 1.194 76 F HN 0.171 nan 8.300 nan 0.000 0.443 77 Y N 4.772 124.480 120.300 -0.988 0.000 2.417 77 Y HA 0.291 4.841 4.550 0.000 0.000 0.336 77 Y C 0.136 175.244 175.900 -1.321 0.000 0.961 77 Y CA -0.790 56.738 58.100 -0.954 0.000 1.215 77 Y CB 0.668 38.642 38.460 -0.810 0.000 1.120 77 Y HN 0.496 nan 8.280 nan 0.000 0.499 78 N N 3.918 122.226 118.700 -0.654 0.000 2.500 78 N HA 0.143 4.883 4.740 0.000 0.000 0.236 78 N C -0.576 174.684 175.510 -0.418 0.000 1.022 78 N CA -0.195 52.661 53.050 -0.324 0.000 0.935 78 N CB 0.167 38.671 38.487 0.027 0.000 1.147 78 N HN 0.564 nan 8.380 nan 0.000 0.512 79 F N 1.062 120.961 119.950 -0.085 0.000 2.732 79 F HA 0.122 4.649 4.527 0.000 0.000 0.303 79 F C 2.068 177.911 175.800 0.072 0.000 1.110 79 F CA -0.222 57.752 58.000 -0.044 0.000 1.355 79 F CB 0.310 39.115 39.000 -0.326 0.000 1.081 79 F HN 0.335 nan 8.300 nan 0.000 0.565 80 T N -0.401 114.237 114.554 0.140 0.000 2.635 80 T HA -0.243 4.107 4.350 0.000 0.000 0.267 80 T C 1.639 176.489 174.700 0.249 0.000 1.040 80 T CA 1.759 63.934 62.100 0.124 0.000 1.156 80 T CB -0.317 68.524 68.868 -0.046 0.000 0.863 80 T HN 0.198 nan 8.240 nan 0.000 0.430 81 Y N 1.115 121.476 120.300 0.102 0.000 2.206 81 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 81 Y C 2.254 178.204 175.900 0.084 0.000 1.123 81 Y CA -0.321 57.816 58.100 0.062 0.000 1.142 81 Y CB -0.991 37.488 38.460 0.032 0.000 1.006 81 Y HN 0.252 nan 8.280 nan 0.000 0.518 82 I N -0.987 119.784 120.570 0.335 0.000 2.546 82 I HA -0.142 4.028 4.170 0.000 0.000 0.255 82 I C 1.735 178.049 176.117 0.328 0.000 1.163 82 I CA 0.957 62.438 61.300 0.302 0.000 1.457 82 I CB -0.956 37.323 38.000 0.464 0.000 1.092 82 I HN -0.091 nan 8.210 nan 0.000 0.434 83 D N 1.284 121.918 120.400 0.390 0.000 2.116 83 D HA -0.208 4.432 4.640 0.000 0.000 0.193 83 D C 2.317 178.757 176.300 0.233 0.000 0.998 83 D CA 1.319 55.535 54.000 0.360 0.000 0.836 83 D CB -0.272 40.713 40.800 0.308 0.000 0.951 83 D HN 0.345 nan 8.370 nan 0.000 0.449 84 R N 0.143 120.737 120.500 0.155 0.000 2.075 84 R HA -0.062 4.278 4.340 0.000 0.000 0.232 84 R C 2.454 178.713 176.300 -0.068 0.000 1.126 84 R CA 0.772 56.905 56.100 0.055 0.000 0.963 84 R CB -0.280 30.050 30.300 0.051 0.000 0.858 84 R HN 0.188 nan 8.270 nan 0.000 0.435 85 I N 0.139 120.626 120.570 -0.138 0.000 2.142 85 I HA -0.277 3.893 4.170 0.000 0.000 0.240 85 I C 2.267 178.027 176.117 -0.595 0.000 1.078 85 I CA 1.184 62.229 61.300 -0.425 0.000 1.343 85 I CB -0.200 37.556 38.000 -0.405 0.000 1.046 85 I HN 0.016 nan 8.210 nan 0.000 0.405 86 V N 0.546 120.276 119.914 -0.307 0.000 2.427 86 V HA -0.278 3.842 4.120 0.000 0.000 0.248 86 V C 2.034 178.019 176.094 -0.181 0.000 1.051 86 V CA 1.878 63.993 62.300 -0.308 0.000 1.048 86 V CB -0.746 30.911 31.823 -0.276 0.000 0.666 86 V HN 0.380 nan 8.190 nan 0.000 0.456 87 D N 0.714 121.135 120.400 0.036 0.000 2.116 87 D HA -0.181 4.459 4.640 0.000 0.000 0.193 87 D C 2.458 178.753 176.300 -0.009 0.000 0.998 87 D CA 2.025 56.084 54.000 0.098 0.000 0.836 87 D CB -0.349 40.524 40.800 0.121 0.000 0.951 87 D HN 0.593 nan 8.370 nan 0.000 0.449 88 S N -0.566 115.079 115.700 -0.091 0.000 2.383 88 S HA -0.191 4.279 4.470 0.000 0.000 0.227 88 S C 2.072 176.663 174.600 -0.015 0.000 1.026 88 S CA 0.618 58.769 58.200 -0.082 0.000 0.981 88 S CB -0.645 62.468 63.200 -0.144 0.000 0.818 88 S HN 0.164 nan 8.310 nan 0.000 0.472 89 Y N 2.311 122.519 120.300 -0.154 0.000 2.070 89 Y HA 0.054 4.604 4.550 0.000 0.000 0.280 89 Y C 2.478 178.244 175.900 -0.224 0.000 1.148 89 Y CA 0.424 58.389 58.100 -0.227 0.000 1.125 89 Y CB -1.204 37.055 38.460 -0.335 0.000 0.975 89 Y HN 0.227 nan 8.280 nan 0.000 0.492 90 L N -0.710 120.481 121.223 -0.052 0.000 2.127 90 L HA -0.222 4.119 4.340 0.000 0.000 0.211 90 L C 2.529 179.370 176.870 -0.048 0.000 1.089 90 L CA 1.123 55.910 54.840 -0.088 0.000 0.757 90 L CB -0.907 41.106 42.059 -0.076 0.000 0.899 90 L HN 0.182 nan 8.230 nan 0.000 0.434 91 A N -0.211 122.598 122.820 -0.020 0.000 2.014 91 A HA -0.040 4.280 4.320 0.000 0.000 0.218 91 A C 1.963 179.532 177.584 -0.025 0.000 1.163 91 A CA 0.992 53.022 52.037 -0.012 0.000 0.652 91 A CB -0.328 18.673 19.000 0.002 0.000 0.808 91 A HN 0.413 nan 8.150 nan 0.000 0.449 92 L N -0.501 120.702 121.223 -0.034 0.000 2.685 92 L HA 0.139 4.480 4.340 0.000 0.000 0.233 92 L C -0.135 176.676 176.870 -0.098 0.000 1.173 92 L CA -0.269 54.541 54.840 -0.050 0.000 0.961 92 L CB -0.226 41.813 42.059 -0.033 0.000 1.217 92 L HN 0.329 nan 8.230 nan 0.000 0.478 93 N N 0.773 119.405 118.700 -0.114 0.000 2.747 93 N HA -0.208 4.532 4.740 0.000 0.000 0.249 93 N C -0.415 174.947 175.510 -0.246 0.000 1.107 93 N CA 0.945 53.901 53.050 -0.157 0.000 0.707 93 N CB -1.257 37.152 38.487 -0.130 0.000 1.054 93 N HN 0.389 nan 8.380 nan 0.000 0.555 94 I N -0.007 120.388 120.570 -0.291 0.000 2.582 94 I HA 0.364 4.535 4.170 0.000 0.000 0.292 94 I C -0.421 175.373 176.117 -0.539 0.000 1.066 94 I CA -0.746 60.289 61.300 -0.442 0.000 1.053 94 I CB 1.162 38.896 38.000 -0.443 0.000 1.241 94 I HN -0.099 nan 8.210 nan 0.000 0.421 95 R N 7.354 127.410 120.500 -0.741 0.000 2.668 95 R HA 0.501 4.842 4.340 0.000 0.000 0.279 95 R C -2.639 173.190 176.300 -0.785 0.000 0.976 95 R CA -1.896 53.716 56.100 -0.814 0.000 0.978 95 R CB 1.192 30.966 30.300 -0.878 0.000 1.133 95 R HN 0.353 nan 8.270 nan 0.000 0.484 96 P HA 0.027 nan 4.420 nan 0.000 0.276 96 P C -0.744 176.247 177.300 -0.516 0.000 1.253 96 P CA 0.101 62.740 63.100 -0.769 0.000 0.766 96 P CB 0.151 31.259 31.700 -0.987 0.000 0.845 97 F N 4.834 124.532 119.950 -0.421 0.000 2.566 97 F HA 0.215 4.743 4.527 0.000 0.000 0.349 97 F C 0.600 176.189 175.800 -0.351 0.000 1.245 97 F CA -1.097 56.672 58.000 -0.385 0.000 1.169 97 F CB -0.139 38.650 39.000 -0.352 0.000 1.470 97 F HN 0.180 nan 8.300 nan 0.000 0.634 98 I N 4.034 124.481 120.570 -0.205 0.000 2.752 98 I HA -0.101 4.069 4.170 0.000 0.000 0.289 98 I C 0.355 176.443 176.117 -0.048 0.000 1.197 98 I CA 0.878 62.041 61.300 -0.228 0.000 1.432 98 I CB 0.408 38.132 38.000 -0.461 0.000 1.359 98 I HN 0.499 nan 8.210 nan 0.000 0.571 99 E N 7.318 127.499 120.200 -0.032 0.000 2.155 99 E HA 0.271 4.621 4.350 0.000 0.000 0.264 99 E C -1.219 175.441 176.600 0.101 0.000 0.886 99 E CA -0.693 55.752 56.400 0.076 0.000 0.752 99 E CB 0.726 30.479 29.700 0.088 0.000 1.133 99 E HN 0.365 nan 8.360 nan 0.000 0.414 100 F N 3.366 123.548 119.950 0.388 0.000 2.466 100 F HA 0.444 4.971 4.527 0.000 0.000 0.363 100 F C 1.098 177.195 175.800 0.495 0.000 1.109 100 F CA 0.620 58.880 58.000 0.433 0.000 1.161 100 F CB 1.168 40.473 39.000 0.508 0.000 1.117 100 F HN 0.621 nan 8.300 nan 0.000 0.539 101 G N 2.632 111.753 108.800 0.535 0.000 2.339 101 G HA2 0.223 4.183 3.960 0.000 0.000 0.302 101 G HA3 0.223 4.183 3.960 0.000 0.000 0.302 101 G C -1.296 173.599 174.900 -0.008 0.000 1.425 101 G CA -1.130 44.128 45.100 0.263 0.000 0.899 101 G HN 0.212 nan 8.290 nan 0.000 0.619 102 F N -0.043 120.065 119.950 0.263 0.000 2.219 102 F HA 0.737 5.264 4.527 0.000 0.000 0.249 102 F C 1.368 177.512 175.800 0.573 0.000 0.872 102 F CA -0.730 57.325 58.000 0.091 0.000 1.132 102 F CB 0.265 39.272 39.000 0.011 0.000 1.994 102 F HN 0.176 nan 8.300 nan 0.000 0.603 103 M N 2.002 122.139 119.600 0.895 0.000 2.146 103 M HA 0.285 4.765 4.480 0.000 0.000 0.357 103 M C -2.419 174.185 176.300 0.507 0.000 1.261 103 M CA -2.828 52.904 55.300 0.720 0.000 1.106 103 M CB 0.212 33.135 32.600 0.539 0.000 1.612 103 M HN 0.018 nan 8.290 nan 0.000 0.470 104 P HA 0.063 nan 4.420 nan 0.000 0.265 104 P C 0.568 178.049 177.300 0.303 0.000 1.193 104 P CA 0.054 63.377 63.100 0.371 0.000 0.765 104 P CB 0.560 32.498 31.700 0.396 0.000 0.823 105 K N 2.818 123.373 120.400 0.258 0.000 2.077 105 K HA -0.264 4.056 4.320 0.000 0.000 0.213 105 K C 1.750 178.461 176.600 0.185 0.000 1.051 105 K CA 2.303 58.704 56.287 0.190 0.000 0.929 105 K CB -0.561 32.031 32.500 0.153 0.000 0.715 105 K HN 0.518 nan 8.250 nan 0.000 0.451 106 A N 0.291 123.257 122.820 0.243 0.000 2.168 106 A HA -0.022 4.299 4.320 0.000 0.000 0.215 106 A C 1.744 179.501 177.584 0.289 0.000 1.152 106 A CA 0.800 52.987 52.037 0.251 0.000 0.716 106 A CB -0.052 19.101 19.000 0.254 0.000 0.794 106 A HN 0.260 nan 8.150 nan 0.000 0.465 107 L N -1.279 120.090 121.223 0.243 0.000 2.664 107 L HA 0.302 4.642 4.340 0.000 0.000 0.233 107 L C 1.179 178.098 176.870 0.083 0.000 1.113 107 L CA -0.071 54.835 54.840 0.111 0.000 0.896 107 L CB 0.109 42.146 42.059 -0.037 0.000 1.163 107 L HN 0.382 nan 8.230 nan 0.000 0.497 108 A N -0.442 122.443 122.820 0.107 0.000 2.407 108 A HA 0.278 4.599 4.320 0.000 0.000 0.248 108 A C 1.241 178.834 177.584 0.015 0.000 1.082 108 A CA 0.387 52.466 52.037 0.069 0.000 0.785 108 A CB 0.598 19.657 19.000 0.097 0.000 1.020 108 A HN 0.351 nan 8.150 nan 0.000 0.489 109 S N 1.288 116.969 115.700 -0.031 0.000 2.470 109 S HA 0.399 4.870 4.470 0.000 0.000 0.222 109 S C 0.933 175.504 174.600 -0.048 0.000 1.024 109 S CA 0.442 58.611 58.200 -0.052 0.000 0.931 109 S CB -0.126 63.016 63.200 -0.096 0.000 0.791 109 S HN 1.389 nan 8.310 nan 0.000 0.513 110 G N 0.163 108.932 108.800 -0.051 0.000 3.105 110 G HA2 0.527 4.488 3.960 0.000 0.000 0.277 110 G HA3 0.527 4.488 3.960 0.000 0.000 0.277 110 G C -1.076 173.806 174.900 -0.030 0.000 1.375 110 G CA -0.444 44.626 45.100 -0.050 0.000 0.962 110 G HN 0.020 nan 8.290 nan 0.000 0.541 111 D N -0.675 119.703 120.400 -0.037 0.000 2.360 111 D HA 0.077 4.717 4.640 0.000 0.000 0.210 111 D C 0.997 177.270 176.300 -0.044 0.000 1.047 111 D CA 0.205 54.188 54.000 -0.028 0.000 0.854 111 D CB 0.459 41.241 40.800 -0.029 0.000 0.936 111 D HN 0.360 nan 8.370 nan 0.000 0.514 112 Q N 1.338 121.099 119.800 -0.065 0.000 2.311 112 Q HA 0.176 4.516 4.340 0.000 0.000 0.272 112 Q C -0.021 175.914 176.000 -0.107 0.000 1.012 112 Q CA 0.340 56.086 55.803 -0.095 0.000 0.891 112 Q CB 0.618 29.287 28.738 -0.115 0.000 1.201 112 Q HN 0.175 nan 8.270 nan 0.000 0.391 113 T N -0.269 114.193 114.554 -0.153 0.000 2.888 113 T HA 0.736 5.086 4.350 0.000 0.000 0.288 113 T C -0.931 173.551 174.700 -0.363 0.000 1.063 113 T CA -0.807 61.161 62.100 -0.219 0.000 1.010 113 T CB 1.742 70.519 68.868 -0.152 0.000 1.214 113 T HN 0.416 nan 8.240 nan 0.000 0.533 114 V N 0.959 120.543 119.914 -0.549 0.000 3.049 114 V HA 0.800 4.920 4.120 0.000 0.000 0.309 114 V C -1.453 174.187 176.094 -0.758 0.000 1.148 114 V CA -0.947 60.870 62.300 -0.806 0.000 0.990 114 V CB 0.851 31.867 31.823 -1.344 0.000 1.039 114 V HN 1.136 nan 8.190 nan 0.000 0.430 115 F N 2.863 122.555 119.950 -0.431 0.000 2.183 115 F HA -0.254 4.273 4.527 0.000 0.000 0.318 115 F C 0.579 176.265 175.800 -0.190 0.000 1.271 115 F CA 0.750 58.535 58.000 -0.358 0.000 0.912 115 F CB -0.943 37.578 39.000 -0.798 0.000 4.135 115 F HN 0.823 nan 8.300 nan 0.000 0.137 116 Y N 2.414 122.780 120.300 0.110 0.000 2.207 116 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 116 Y C 1.933 177.942 175.900 0.183 0.000 1.156 116 Y CA 2.174 60.352 58.100 0.131 0.000 1.182 116 Y CB -0.283 38.279 38.460 0.170 0.000 0.979 116 Y HN 0.482 nan 8.280 nan 0.000 0.521 117 W N 0.794 122.159 121.300 0.108 0.000 3.292 117 W HA 0.246 4.906 4.660 0.000 0.000 0.263 117 W C -0.112 176.446 176.519 0.065 0.000 1.318 117 W CA 0.353 57.696 57.345 -0.004 0.000 1.663 117 W CB -0.909 28.618 29.460 0.112 0.000 1.114 117 W HN 0.082 nan 8.180 nan 0.000 0.706 118 K N 0.740 121.097 120.400 -0.071 0.000 3.150 118 K HA -0.143 4.177 4.320 0.000 0.000 0.267 118 K C 0.728 177.318 176.600 -0.017 0.000 1.028 118 K CA 0.679 56.917 56.287 -0.081 0.000 0.753 118 K CB -1.727 30.762 32.500 -0.017 0.000 1.288 118 K HN 0.352 nan 8.250 nan 0.000 0.473 119 G N 1.490 110.180 108.800 -0.184 0.000 2.340 119 G HA2 -0.047 3.913 3.960 0.000 0.000 0.245 119 G HA3 -0.047 3.913 3.960 0.000 0.000 0.245 119 G C 0.063 174.900 174.900 -0.105 0.000 1.294 119 G CA -0.370 44.745 45.100 0.025 0.000 0.896 119 G HN 0.365 nan 8.290 nan 0.000 0.522 120 N N 1.139 119.916 118.700 0.127 0.000 2.488 120 N HA 0.117 4.857 4.740 0.000 0.000 0.274 120 N C 0.857 176.495 175.510 0.213 0.000 1.111 120 N CA -0.319 52.799 53.050 0.113 0.000 0.974 120 N CB 1.640 40.236 38.487 0.182 0.000 1.089 120 N HN 0.322 nan 8.380 nan 0.000 0.465 121 V N 0.087 120.085 119.914 0.140 0.000 3.085 121 V HA 0.220 4.340 4.120 0.000 0.000 0.345 121 V C 0.752 177.028 176.094 0.304 0.000 1.397 121 V CA -0.453 62.080 62.300 0.388 0.000 1.165 121 V CB -0.653 31.230 31.823 0.100 0.000 1.153 121 V HN 0.644 nan 8.190 nan 0.000 0.495 122 T N -0.907 113.723 114.554 0.127 0.000 2.902 122 T HA 0.668 5.018 4.350 0.000 0.000 0.280 122 T C -2.706 171.894 174.700 -0.166 0.000 0.992 122 T CA -2.012 60.007 62.100 -0.136 0.000 1.015 122 T CB 1.544 70.345 68.868 -0.111 0.000 1.044 122 T HN 0.237 nan 8.240 nan 0.000 0.520 123 P HA 0.295 nan 4.420 nan 0.000 0.272 123 P C -2.540 174.588 177.300 -0.286 0.000 1.240 123 P CA -1.717 61.207 63.100 -0.293 0.000 0.791 123 P CB -0.690 30.835 31.700 -0.292 0.000 0.978 124 P HA -0.004 nan 4.420 nan 0.000 0.271 124 P C 0.766 177.868 177.300 -0.331 0.000 1.216 124 P CA -0.010 62.873 63.100 -0.362 0.000 0.776 124 P CB 0.693 32.111 31.700 -0.471 0.000 0.881 125 K N 1.596 121.905 120.400 -0.151 0.000 2.103 125 K HA -0.135 4.186 4.320 0.000 0.000 0.207 125 K C 0.156 176.711 176.600 -0.076 0.000 1.048 125 K CA 1.376 57.611 56.287 -0.087 0.000 0.930 125 K CB -0.133 32.354 32.500 -0.023 0.000 0.716 125 K HN 0.332 nan 8.250 nan 0.000 0.444 126 D N -0.791 119.556 120.400 -0.089 0.000 2.575 126 D HA 0.128 4.768 4.640 0.000 0.000 0.250 126 D C -0.235 176.060 176.300 -0.008 0.000 1.279 126 D CA -0.713 53.285 54.000 -0.004 0.000 0.925 126 D CB 0.773 41.599 40.800 0.044 0.000 1.261 126 D HN 0.013 nan 8.370 nan 0.000 0.567 127 Y N 2.296 122.634 120.300 0.064 0.000 2.333 127 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 127 Y C 1.939 177.920 175.900 0.135 0.000 1.144 127 Y CA 0.892 59.046 58.100 0.090 0.000 1.228 127 Y CB 0.142 38.629 38.460 0.046 0.000 0.985 127 Y HN 0.389 nan 8.280 nan 0.000 0.542 128 N N -0.082 118.754 118.700 0.227 0.000 2.244 128 N HA -0.122 4.619 4.740 0.000 0.000 0.183 128 N C 1.564 177.155 175.510 0.136 0.000 1.016 128 N CA 1.103 54.249 53.050 0.160 0.000 0.866 128 N CB -0.168 38.390 38.487 0.118 0.000 0.980 128 N HN 0.310 nan 8.380 nan 0.000 0.430 129 K N -0.259 120.216 120.400 0.125 0.000 2.097 129 K HA -0.123 4.197 4.320 0.000 0.000 0.205 129 K C 1.862 178.512 176.600 0.084 0.000 1.050 129 K CA 0.583 56.931 56.287 0.102 0.000 0.938 129 K CB -0.167 32.379 32.500 0.075 0.000 0.718 129 K HN 0.360 nan 8.250 nan 0.000 0.442 130 W N 2.830 124.081 121.300 -0.081 0.000 2.354 130 W HA -0.225 4.436 4.660 0.000 0.000 0.315 130 W C 1.967 178.455 176.519 -0.051 0.000 1.206 130 W CA 1.418 58.709 57.345 -0.089 0.000 1.290 130 W CB -0.327 29.073 29.460 -0.100 0.000 1.152 130 W HN 0.048 nan 8.180 nan 0.000 0.489 131 R N 0.694 121.278 120.500 0.141 0.000 2.133 131 R HA -0.245 4.096 4.340 0.000 0.000 0.245 131 R C 1.749 177.983 176.300 -0.110 0.000 1.137 131 R CA 2.610 58.710 56.100 0.000 0.000 0.947 131 R CB -0.846 29.502 30.300 0.081 0.000 0.865 131 R HN 0.047 nan 8.270 nan 0.000 0.437 132 D N 0.699 121.080 120.400 -0.031 0.000 2.144 132 D HA -0.177 4.463 4.640 0.000 0.000 0.199 132 D C 1.892 178.134 176.300 -0.097 0.000 0.984 132 D CA 0.774 54.763 54.000 -0.019 0.000 0.834 132 D CB -0.255 40.603 40.800 0.097 0.000 0.955 132 D HN 0.277 nan 8.370 nan 0.000 0.465 133 L N 0.598 121.756 121.223 -0.109 0.000 2.017 133 L HA -0.173 4.167 4.340 0.000 0.000 0.208 133 L C 2.041 178.695 176.870 -0.360 0.000 1.073 133 L CA 1.083 55.823 54.840 -0.168 0.000 0.745 133 L CB -0.138 41.775 42.059 -0.244 0.000 0.894 133 L HN -0.015 nan 8.230 nan 0.000 0.432 134 I N -0.562 119.700 120.570 -0.515 0.000 2.226 134 I HA -0.229 3.941 4.170 0.000 0.000 0.245 134 I C 2.662 178.582 176.117 -0.328 0.000 1.100 134 I CA 1.074 62.038 61.300 -0.560 0.000 1.374 134 I CB -1.323 36.244 38.000 -0.721 0.000 1.057 134 I HN 0.110 nan 8.210 nan 0.000 0.413 135 V N 1.378 121.132 119.914 -0.267 0.000 2.307 135 V HA -0.236 3.884 4.120 0.000 0.000 0.245 135 V C 2.853 178.819 176.094 -0.213 0.000 1.045 135 V CA 1.734 63.917 62.300 -0.195 0.000 1.024 135 V CB -1.148 30.588 31.823 -0.145 0.000 0.651 135 V HN 0.446 nan 8.190 nan 0.000 0.449 136 A N -0.310 122.320 122.820 -0.317 0.000 1.908 136 A HA -0.188 4.132 4.320 0.000 0.000 0.218 136 A C 2.399 179.846 177.584 -0.229 0.000 1.181 136 A CA 2.359 54.145 52.037 -0.418 0.000 0.627 136 A CB -0.696 17.617 19.000 -1.144 0.000 0.818 136 A HN 0.341 nan 8.150 nan 0.000 0.445 137 V N -0.666 119.133 119.914 -0.192 0.000 2.283 137 V HA -0.181 3.939 4.120 0.000 0.000 0.243 137 V C 2.578 178.446 176.094 -0.377 0.000 1.039 137 V CA 1.838 64.038 62.300 -0.167 0.000 1.016 137 V CB -0.610 31.196 31.823 -0.029 0.000 0.650 137 V HN 0.366 nan 8.190 nan 0.000 0.449 138 V N -0.254 119.596 119.914 -0.107 0.000 2.407 138 V HA -0.228 3.892 4.120 0.000 0.000 0.248 138 V C 2.556 178.642 176.094 -0.014 0.000 1.055 138 V CA 2.246 64.590 62.300 0.074 0.000 1.049 138 V CB -0.669 31.195 31.823 0.069 0.000 0.662 138 V HN 0.527 nan 8.190 nan 0.000 0.455 139 S N -1.035 114.606 115.700 -0.098 0.000 2.382 139 S HA -0.238 4.232 4.470 0.000 0.000 0.228 139 S C 1.974 176.498 174.600 -0.127 0.000 1.027 139 S CA 1.796 59.938 58.200 -0.098 0.000 0.991 139 S CB -0.397 62.739 63.200 -0.106 0.000 0.823 139 S HN 0.819 nan 8.310 nan 0.000 0.469 140 H N 0.977 119.842 119.070 -0.343 0.000 2.326 140 H HA 0.045 4.601 4.556 0.000 0.000 0.301 140 H C 1.691 176.887 175.328 -0.219 0.000 1.081 140 H CA 1.632 57.370 56.048 -0.517 0.000 1.334 140 H CB -0.666 28.311 29.762 -1.310 0.000 1.385 140 H HN 0.470 nan 8.280 nan 0.000 0.504 141 F N -0.079 119.716 119.950 -0.259 0.000 2.120 141 F HA -0.216 4.311 4.527 0.000 0.000 0.300 141 F C 2.492 178.203 175.800 -0.149 0.000 1.095 141 F CA 0.881 58.843 58.000 -0.065 0.000 1.249 141 F CB -0.194 38.915 39.000 0.182 0.000 0.995 141 F HN 0.184 nan 8.300 nan 0.000 0.480 142 I N -0.061 120.522 120.570 0.021 0.000 2.353 142 I HA -0.234 3.936 4.170 0.000 0.000 0.248 142 I C 2.128 178.178 176.117 -0.112 0.000 1.119 142 I CA 1.269 62.532 61.300 -0.062 0.000 1.417 142 I CB -0.427 37.539 38.000 -0.056 0.000 1.078 142 I HN 0.132 nan 8.210 nan 0.000 0.421 143 E N 0.386 120.489 120.200 -0.162 0.000 2.118 143 E HA -0.264 4.087 4.350 0.000 0.000 0.195 143 E C 2.277 178.730 176.600 -0.244 0.000 0.992 143 E CA 1.138 57.434 56.400 -0.174 0.000 0.804 143 E CB -0.036 29.579 29.700 -0.143 0.000 0.741 143 E HN 0.341 nan 8.360 nan 0.000 0.458 144 R N -0.570 119.676 120.500 -0.423 0.000 2.066 144 R HA -0.039 4.301 4.340 0.000 0.000 0.224 144 R C 1.310 177.291 176.300 -0.532 0.000 1.122 144 R CA 1.028 56.774 56.100 -0.591 0.000 0.974 144 R CB 0.134 29.821 30.300 -1.021 0.000 0.871 144 R HN 0.204 nan 8.270 nan 0.000 0.435 145 Y N -0.573 119.669 120.300 -0.097 0.000 2.449 145 Y HA 0.358 4.909 4.550 0.000 0.000 0.254 145 Y C 0.628 176.466 175.900 -0.104 0.000 1.140 145 Y CA 0.070 58.129 58.100 -0.068 0.000 1.272 145 Y CB 1.303 39.743 38.460 -0.034 0.000 1.114 145 Y HN 0.324 nan 8.280 nan 0.000 0.525 146 G N 0.870 109.660 108.800 -0.017 0.000 2.721 146 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 146 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 146 G C 0.115 174.967 174.900 -0.080 0.000 1.236 146 G CA -0.260 44.813 45.100 -0.044 0.000 0.786 146 G HN 0.164 nan 8.290 nan 0.000 0.616 147 I N 0.852 121.380 120.570 -0.070 0.000 2.286 147 I HA -0.042 4.128 4.170 0.000 0.000 0.248 147 I C 2.410 178.472 176.117 -0.091 0.000 1.115 147 I CA 2.399 63.653 61.300 -0.076 0.000 1.392 147 I CB -0.291 37.687 38.000 -0.036 0.000 1.065 147 I HN 0.671 nan 8.210 nan 0.000 0.418 148 E N 0.159 120.315 120.200 -0.073 0.000 2.077 148 E HA -0.285 4.066 4.350 0.000 0.000 0.193 148 E C 2.035 178.578 176.600 -0.094 0.000 0.989 148 E CA 1.444 57.802 56.400 -0.070 0.000 0.800 148 E CB -0.321 29.351 29.700 -0.047 0.000 0.746 148 E HN 0.566 nan 8.360 nan 0.000 0.452 149 E N 1.190 121.321 120.200 -0.115 0.000 2.031 149 E HA -0.127 4.223 4.350 0.000 0.000 0.193 149 E C 2.087 178.421 176.600 -0.445 0.000 0.994 149 E CA 1.067 57.377 56.400 -0.149 0.000 0.800 149 E CB -0.217 29.439 29.700 -0.073 0.000 0.752 149 E HN 0.019 nan 8.360 nan 0.000 0.447 150 V N 0.786 120.306 119.914 -0.657 0.000 2.809 150 V HA -0.116 4.004 4.120 0.000 0.000 0.256 150 V C 2.257 178.111 176.094 -0.399 0.000 1.080 150 V CA 1.712 63.352 62.300 -1.100 0.000 1.102 150 V CB -0.520 30.875 31.823 -0.712 0.000 0.705 150 V HN 0.213 nan 8.190 nan 0.000 0.475 151 R N 0.482 120.880 120.500 -0.170 0.000 2.237 151 R HA -0.093 4.247 4.340 0.000 0.000 0.219 151 R C 2.221 178.564 176.300 0.072 0.000 1.080 151 R CA 1.567 57.671 56.100 0.007 0.000 0.995 151 R CB -0.306 29.984 30.300 -0.017 0.000 0.875 151 R HN 0.736 nan 8.270 nan 0.000 0.462 152 T N -2.987 111.604 114.554 0.061 0.000 3.100 152 T HA 0.020 4.370 4.350 0.000 0.000 0.253 152 T C 0.390 175.321 174.700 0.384 0.000 1.118 152 T CA -0.329 61.892 62.100 0.202 0.000 1.058 152 T CB 0.043 69.021 68.868 0.182 0.000 0.953 152 T HN 0.023 nan 8.240 nan 0.000 0.515 153 W N 1.338 122.665 121.300 0.045 0.000 2.089 153 W HA 0.703 5.363 4.660 0.000 0.000 0.362 153 W C -0.013 176.325 176.519 -0.303 0.000 1.362 153 W CA -2.023 55.240 57.345 -0.138 0.000 1.460 153 W CB -0.062 29.189 29.460 -0.348 0.000 1.204 153 W HN 0.078 nan 8.180 nan 0.000 0.657 154 L N 0.693 121.633 121.223 -0.471 0.000 2.388 154 L HA 0.527 4.868 4.340 0.000 0.000 0.264 154 L C -1.180 175.412 176.870 -0.462 0.000 0.998 154 L CA -0.777 53.744 54.840 -0.532 0.000 0.817 154 L CB 1.580 42.822 42.059 -1.363 0.000 1.338 154 L HN 0.026 nan 8.230 nan 0.000 0.414 155 F N 0.418 120.543 119.950 0.292 0.000 2.513 155 F HA 0.400 4.927 4.527 0.000 0.000 0.358 155 F C 0.145 176.362 175.800 0.694 0.000 1.118 155 F CA -0.533 57.708 58.000 0.402 0.000 1.037 155 F CB 1.491 40.744 39.000 0.421 0.000 1.276 155 F HN 0.410 nan 8.300 nan 0.000 0.446 156 E N 2.198 122.889 120.200 0.818 0.000 2.277 156 E HA 0.587 4.937 4.350 0.000 0.000 0.274 156 E C -1.239 175.758 176.600 0.661 0.000 1.022 156 E CA -0.619 56.255 56.400 0.789 0.000 0.853 156 E CB 1.683 31.781 29.700 0.662 0.000 1.086 156 E HN 0.379 nan 8.360 nan 0.000 0.397 157 V N 6.716 127.035 119.914 0.675 0.000 2.311 157 V HA 0.208 4.329 4.120 0.000 0.000 0.275 157 V C 0.009 176.559 176.094 0.759 0.000 1.022 157 V CA -0.367 62.394 62.300 0.768 0.000 0.830 157 V CB -0.257 32.020 31.823 0.757 0.000 1.012 157 V HN 0.808 nan 8.190 nan 0.000 0.452 158 W N 3.807 125.369 121.300 0.437 0.000 3.155 158 W HA -0.249 4.411 4.660 0.000 0.000 0.320 158 W C -0.492 176.102 176.519 0.126 0.000 0.084 158 W CA 0.745 58.261 57.345 0.285 0.000 0.458 158 W CB -0.207 29.370 29.460 0.194 0.000 2.703 158 W HN 0.740 nan 8.180 nan 0.000 0.418 159 N N 0.752 119.380 118.700 -0.120 0.000 2.406 159 N HA 0.214 4.954 4.740 0.000 0.000 0.283 159 N C -1.036 174.245 175.510 -0.382 0.000 1.074 159 N CA 0.341 53.202 53.050 -0.315 0.000 0.916 159 N CB 1.041 39.280 38.487 -0.412 0.000 1.639 159 N HN 0.335 nan 8.380 nan 0.000 0.485 160 E N 1.467 121.342 120.200 -0.542 0.000 2.149 160 E HA -0.176 4.174 4.350 0.000 0.000 0.191 160 E C -1.665 174.779 176.600 -0.260 0.000 1.384 160 E CA 0.309 56.410 56.400 -0.499 0.000 0.698 160 E CB -0.567 28.789 29.700 -0.574 0.000 1.086 160 E HN 0.597 nan 8.360 nan 0.000 0.338 161 P HA -0.181 nan 4.420 nan 0.000 0.228 161 P C 0.800 177.881 177.300 -0.365 0.000 1.151 161 P CA 1.178 64.127 63.100 -0.253 0.000 0.770 161 P CB 0.044 31.301 31.700 -0.739 0.000 0.786 162 N N -0.460 117.699 118.700 -0.901 0.000 2.461 162 N HA -0.003 4.738 4.740 0.000 0.000 0.188 162 N C 0.307 175.602 175.510 -0.359 0.000 1.134 162 N CA 0.104 52.542 53.050 -1.019 0.000 0.878 162 N CB -0.342 37.144 38.487 -1.670 0.000 0.972 162 N HN 0.237 nan 8.380 nan 0.000 0.456 163 L N 0.554 121.678 121.223 -0.166 0.000 2.346 163 L HA 0.257 4.597 4.340 0.000 0.000 0.276 163 L C 1.216 178.109 176.870 0.039 0.000 1.006 163 L CA -0.562 54.257 54.840 -0.035 0.000 0.817 163 L CB 2.655 44.733 42.059 0.033 0.000 1.272 163 L HN -0.217 nan 8.230 nan 0.000 0.421 164 V N 4.337 124.247 119.914 -0.007 0.000 2.594 164 V HA -0.202 3.918 4.120 0.000 0.000 0.253 164 V C 1.762 177.805 176.094 -0.085 0.000 1.069 164 V CA 1.904 64.190 62.300 -0.023 0.000 1.082 164 V CB -0.389 31.407 31.823 -0.045 0.000 0.680 164 V HN 0.854 nan 8.190 nan 0.000 0.469 165 N N -0.680 117.915 118.700 -0.174 0.000 2.331 165 N HA -0.074 4.667 4.740 0.000 0.000 0.180 165 N C 1.462 176.638 175.510 -0.556 0.000 1.019 165 N CA 1.482 54.289 53.050 -0.404 0.000 0.881 165 N CB -0.097 38.041 38.487 -0.581 0.000 0.972 165 N HN 0.556 nan 8.380 nan 0.000 0.435 166 F N -1.269 118.589 119.950 -0.153 0.000 2.731 166 F HA 0.259 4.786 4.527 0.000 0.000 0.298 166 F C 0.598 176.606 175.800 0.347 0.000 1.106 166 F CA -0.232 57.691 58.000 -0.129 0.000 1.329 166 F CB 0.785 39.697 39.000 -0.147 0.000 1.100 166 F HN 0.024 nan 8.300 nan 0.000 0.592 167 W N 1.670 123.092 121.300 0.204 0.000 3.800 167 W HA 0.195 4.855 4.660 0.000 0.000 0.299 167 W C -1.296 175.252 176.519 0.048 0.000 1.231 167 W CA -1.277 56.199 57.345 0.218 0.000 1.232 167 W CB 0.911 30.513 29.460 0.236 0.000 1.291 167 W HN -0.484 nan 8.180 nan 0.000 0.514 168 K N 5.308 125.421 120.400 -0.479 0.000 2.453 168 K HA -0.068 4.252 4.320 0.000 0.000 0.280 168 K C 0.303 176.673 176.600 -0.383 0.000 1.045 168 K CA 1.409 57.439 56.287 -0.428 0.000 1.059 168 K CB 0.391 32.590 32.500 -0.502 0.000 0.901 168 K HN 0.598 nan 8.250 nan 0.000 0.475 169 D N 2.433 122.720 120.400 -0.188 0.000 3.077 169 D HA -0.249 4.391 4.640 0.000 0.000 0.217 169 D C 0.122 176.412 176.300 -0.017 0.000 1.162 169 D CA 1.182 55.117 54.000 -0.107 0.000 0.943 169 D CB -1.407 39.316 40.800 -0.128 0.000 1.122 169 D HN 0.866 nan 8.370 nan 0.000 0.413 170 A N -0.055 122.790 122.820 0.043 0.000 2.596 170 A HA -0.314 4.006 4.320 0.000 0.000 0.300 170 A C 0.479 178.279 177.584 0.360 0.000 1.495 170 A CA 1.124 53.300 52.037 0.231 0.000 0.769 170 A CB -1.572 17.527 19.000 0.164 0.000 1.047 170 A HN 0.441 nan 8.150 nan 0.000 0.436 171 N N 0.103 118.946 118.700 0.237 0.000 2.434 171 N HA 0.084 4.824 4.740 0.000 0.000 0.273 171 N C 1.136 176.793 175.510 0.245 0.000 1.210 171 N CA 0.664 53.808 53.050 0.156 0.000 0.992 171 N CB 0.507 38.964 38.487 -0.051 0.000 1.355 171 N HN 0.659 nan 8.380 nan 0.000 0.495 172 K N 2.585 122.949 120.400 -0.059 0.000 2.077 172 K HA -0.270 4.050 4.320 0.000 0.000 0.213 172 K C 1.429 177.503 176.600 -0.877 0.000 1.051 172 K CA 1.840 57.633 56.287 -0.825 0.000 0.929 172 K CB 0.168 32.020 32.500 -1.080 0.000 0.715 172 K HN 0.361 nan 8.250 nan 0.000 0.451 173 Q N 0.090 119.621 119.800 -0.449 0.000 2.137 173 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 173 Q C 1.755 177.671 176.000 -0.139 0.000 0.960 173 Q CA 1.577 57.200 55.803 -0.301 0.000 0.847 173 Q CB 0.009 28.672 28.738 -0.124 0.000 0.915 173 Q HN 0.335 nan 8.270 nan 0.000 0.448 174 E N -1.128 119.081 120.200 0.015 0.000 2.106 174 E HA -0.185 4.165 4.350 0.000 0.000 0.192 174 E C 1.565 178.344 176.600 0.299 0.000 0.984 174 E CA 0.943 57.452 56.400 0.182 0.000 0.806 174 E CB -0.334 29.490 29.700 0.207 0.000 0.750 174 E HN 0.469 nan 8.360 nan 0.000 0.458 175 Y N -0.222 120.203 120.300 0.209 0.000 2.224 175 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 175 Y C 1.659 177.567 175.900 0.014 0.000 1.146 175 Y CA 1.694 59.724 58.100 -0.116 0.000 1.182 175 Y CB -0.392 37.953 38.460 -0.192 0.000 0.983 175 Y HN 0.103 nan 8.280 nan 0.000 0.524 176 F N 0.362 120.104 119.950 -0.346 0.000 2.146 176 F HA -0.191 4.337 4.527 0.000 0.000 0.298 176 F C 2.580 178.055 175.800 -0.541 0.000 1.096 176 F CA 1.093 58.664 58.000 -0.716 0.000 1.275 176 F CB -0.312 37.844 39.000 -1.406 0.000 1.008 176 F HN -0.038 nan 8.300 nan 0.000 0.480 177 K N 0.948 121.248 120.400 -0.166 0.000 2.074 177 K HA -0.258 4.063 4.320 0.000 0.000 0.209 177 K C 2.028 178.533 176.600 -0.159 0.000 1.048 177 K CA 1.495 57.705 56.287 -0.128 0.000 0.926 177 K CB -0.354 31.991 32.500 -0.259 0.000 0.713 177 K HN 0.188 nan 8.250 nan 0.000 0.444 178 L N 0.409 121.539 121.223 -0.155 0.000 2.056 178 L HA -0.154 4.186 4.340 0.000 0.000 0.207 178 L C 2.194 178.980 176.870 -0.140 0.000 1.078 178 L CA 1.643 56.403 54.840 -0.133 0.000 0.749 178 L CB -0.757 41.071 42.059 -0.384 0.000 0.901 178 L HN 0.299 nan 8.230 nan 0.000 0.433 179 Y N 0.541 120.614 120.300 -0.380 0.000 2.128 179 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 179 Y C 2.631 178.564 175.900 0.056 0.000 1.154 179 Y CA 2.325 60.317 58.100 -0.180 0.000 1.149 179 Y CB -0.253 38.099 38.460 -0.181 0.000 0.976 179 Y HN 0.480 nan 8.280 nan 0.000 0.505 180 E N -0.703 119.508 120.200 0.018 0.000 2.072 180 E HA -0.159 4.192 4.350 0.000 0.000 0.191 180 E C 2.130 178.688 176.600 -0.071 0.000 0.985 180 E CA 1.474 57.885 56.400 0.017 0.000 0.801 180 E CB -0.170 29.677 29.700 0.245 0.000 0.750 180 E HN 0.368 nan 8.360 nan 0.000 0.452 181 V N 0.935 120.843 119.914 -0.011 0.000 2.343 181 V HA -0.264 3.856 4.120 0.000 0.000 0.247 181 V C 2.356 178.483 176.094 0.055 0.000 1.051 181 V CA 2.220 64.558 62.300 0.065 0.000 1.036 181 V CB -0.738 31.209 31.823 0.206 0.000 0.654 181 V HN 0.399 nan 8.190 nan 0.000 0.451 182 T N 0.393 114.983 114.554 0.059 0.000 2.701 182 T HA -0.134 4.216 4.350 0.000 0.000 0.263 182 T C 2.109 176.720 174.700 -0.148 0.000 1.040 182 T CA 1.584 63.691 62.100 0.013 0.000 1.147 182 T CB -0.544 68.414 68.868 0.150 0.000 0.865 182 T HN 0.554 nan 8.240 nan 0.000 0.426 183 A N 1.983 124.606 122.820 -0.327 0.000 1.892 183 A HA -0.190 4.130 4.320 0.000 0.000 0.218 183 A C 2.398 179.879 177.584 -0.172 0.000 1.188 183 A CA 1.655 53.494 52.037 -0.330 0.000 0.631 183 A CB -0.562 18.055 19.000 -0.639 0.000 0.822 183 A HN 0.398 nan 8.150 nan 0.000 0.447 184 R N -0.927 119.485 120.500 -0.146 0.000 2.115 184 R HA 0.010 4.350 4.340 0.000 0.000 0.226 184 R C 2.451 178.698 176.300 -0.088 0.000 1.100 184 R CA 0.978 57.022 56.100 -0.093 0.000 0.980 184 R CB -0.379 29.881 30.300 -0.067 0.000 0.875 184 R HN 0.536 nan 8.270 nan 0.000 0.445 185 A N 0.677 123.439 122.820 -0.097 0.000 1.898 185 A HA -0.086 4.234 4.320 0.000 0.000 0.216 185 A C 2.310 179.812 177.584 -0.136 0.000 1.181 185 A CA 1.095 53.065 52.037 -0.111 0.000 0.620 185 A CB -0.401 18.517 19.000 -0.138 0.000 0.819 185 A HN 0.085 nan 8.150 nan 0.000 0.442 186 V N 0.513 120.336 119.914 -0.152 0.000 2.295 186 V HA -0.230 3.890 4.120 0.000 0.000 0.246 186 V C 2.521 178.530 176.094 -0.141 0.000 1.049 186 V CA 2.135 64.334 62.300 -0.169 0.000 1.024 186 V CB -0.547 31.177 31.823 -0.165 0.000 0.648 186 V HN 0.417 nan 8.190 nan 0.000 0.447 187 K N 0.816 121.151 120.400 -0.107 0.000 2.097 187 K HA -0.123 4.197 4.320 0.000 0.000 0.206 187 K C 2.478 179.027 176.600 -0.085 0.000 1.049 187 K CA 1.702 57.937 56.287 -0.087 0.000 0.933 187 K CB -0.813 31.644 32.500 -0.071 0.000 0.717 187 K HN 0.681 nan 8.250 nan 0.000 0.442 188 S N 0.681 116.331 115.700 -0.082 0.000 2.382 188 S HA -0.111 4.360 4.470 0.000 0.000 0.228 188 S C 2.226 176.783 174.600 -0.072 0.000 1.027 188 S CA 1.395 59.552 58.200 -0.071 0.000 0.991 188 S CB -0.692 62.469 63.200 -0.065 0.000 0.823 188 S HN -0.000 nan 8.310 nan 0.000 0.469 189 V N 1.565 121.429 119.914 -0.083 0.000 2.270 189 V HA 0.074 4.194 4.120 0.000 0.000 0.245 189 V C 0.863 176.918 176.094 -0.066 0.000 1.043 189 V CA 1.795 64.049 62.300 -0.076 0.000 1.014 189 V CB -0.905 30.866 31.823 -0.086 0.000 0.645 189 V HN 0.668 nan 8.190 nan 0.000 0.447 190 D N -1.454 118.902 120.400 -0.073 0.000 2.891 190 D HA 0.296 4.937 4.640 0.000 0.000 0.224 190 D C -2.225 174.028 176.300 -0.078 0.000 1.321 190 D CA -1.284 52.680 54.000 -0.061 0.000 0.929 190 D CB 2.264 43.052 40.800 -0.020 0.000 1.551 190 D HN -0.073 nan 8.370 nan 0.000 0.574 191 P HA -0.156 nan 4.420 nan 0.000 0.220 191 P C 0.833 178.045 177.300 -0.146 0.000 1.148 191 P CA 0.971 63.974 63.100 -0.162 0.000 0.803 191 P CB 0.156 31.720 31.700 -0.226 0.000 0.782 192 H N -0.458 118.613 119.070 0.002 0.000 2.524 192 H HA 0.103 4.660 4.556 0.000 0.000 0.282 192 H C 1.092 176.451 175.328 0.051 0.000 1.016 192 H CA 0.222 56.285 56.048 0.024 0.000 1.270 192 H CB -0.504 29.270 29.762 0.020 0.000 1.394 192 H HN 0.191 nan 8.280 nan 0.000 0.568 193 L N 2.117 123.418 121.223 0.130 0.000 2.490 193 L HA -0.007 4.333 4.340 0.000 0.000 0.274 193 L C 0.499 177.479 176.870 0.183 0.000 1.201 193 L CA 0.366 55.282 54.840 0.128 0.000 0.869 193 L CB 0.418 42.429 42.059 -0.079 0.000 1.123 193 L HN 0.017 nan 8.230 nan 0.000 0.484 194 Q N 2.811 122.818 119.800 0.344 0.000 2.349 194 Q HA 0.394 4.734 4.340 0.000 0.000 0.254 194 Q C -0.612 175.748 176.000 0.600 0.000 0.980 194 Q CA -0.272 55.776 55.803 0.409 0.000 0.924 194 Q CB 2.178 31.139 28.738 0.373 0.000 1.209 194 Q HN 0.462 nan 8.270 nan 0.000 0.445 195 V N 2.058 122.228 119.914 0.428 0.000 2.769 195 V HA 0.963 5.083 4.120 0.000 0.000 0.312 195 V C -0.141 175.992 176.094 0.065 0.000 1.058 195 V CA -0.151 62.404 62.300 0.425 0.000 0.952 195 V CB 1.826 33.806 31.823 0.263 0.000 1.019 195 V HN 0.846 nan 8.190 nan 0.000 0.445 196 G N 2.310 110.999 108.800 -0.184 0.000 2.550 196 G HA2 0.797 4.757 3.960 0.000 0.000 0.293 196 G HA3 0.797 4.757 3.960 0.000 0.000 0.293 196 G C -0.553 174.190 174.900 -0.261 0.000 1.402 196 G CA 0.035 44.569 45.100 -0.944 0.000 0.784 196 G HN 1.533 nan 8.290 nan 0.000 0.482 197 G N -1.518 107.057 108.800 -0.376 0.000 2.427 197 G HA2 0.668 4.628 3.960 0.000 0.000 0.306 197 G HA3 0.668 4.628 3.960 0.000 0.000 0.306 197 G C -2.776 171.761 174.900 -0.605 0.000 1.280 197 G CA 0.211 45.097 45.100 -0.356 0.000 0.837 197 G HN 0.589 nan 8.290 nan 0.000 0.482 198 P HA 0.323 nan 4.420 nan 0.000 0.268 198 P C 0.762 177.849 177.300 -0.355 0.000 1.329 198 P CA 1.174 63.935 63.100 -0.565 0.000 0.899 198 P CB 0.985 32.364 31.700 -0.535 0.000 1.378 199 A N 0.452 123.138 122.820 -0.223 0.000 2.887 199 A HA -0.197 4.123 4.320 0.000 0.000 0.257 199 A C 0.519 177.774 177.584 -0.547 0.000 1.372 199 A CA 0.690 52.562 52.037 -0.275 0.000 0.879 199 A CB -2.804 16.088 19.000 -0.181 0.000 1.082 199 A HN 0.520 nan 8.150 nan 0.000 0.703 200 I N -1.629 118.685 120.570 -0.427 0.000 2.638 200 I HA 0.539 4.709 4.170 0.000 0.000 0.286 200 I C 1.178 177.066 176.117 -0.381 0.000 1.088 200 I CA -0.726 60.290 61.300 -0.473 0.000 1.397 200 I CB 0.780 38.526 38.000 -0.424 0.000 1.414 200 I HN 0.741 nan 8.210 nan 0.000 0.566 201 C N 3.770 122.862 119.300 -0.346 0.000 2.639 201 C HA 0.710 5.171 4.460 0.000 0.000 0.360 201 C C 1.280 176.221 174.990 -0.082 0.000 1.351 201 C CA -0.124 58.808 59.018 -0.142 0.000 2.408 201 C CB -0.202 27.465 27.740 -0.123 0.000 2.517 201 C HN 1.073 nan 8.230 nan 0.000 0.696 202 G N -0.338 108.482 108.800 0.033 0.000 2.631 202 G HA2 0.474 4.434 3.960 0.000 0.000 0.271 202 G HA3 0.474 4.434 3.960 0.000 0.000 0.271 202 G C 1.127 176.037 174.900 0.018 0.000 1.302 202 G CA 0.135 45.265 45.100 0.051 0.000 1.002 202 G HN 2.559 nan 8.290 nan 0.000 0.519 203 G N -2.138 106.688 108.800 0.044 0.000 2.157 203 G HA2 -0.152 3.808 3.960 0.000 0.000 0.248 203 G HA3 -0.152 3.808 3.960 0.000 0.000 0.248 203 G C 0.588 175.513 174.900 0.042 0.000 0.979 203 G CA 0.906 46.031 45.100 0.043 0.000 0.650 203 G HN 1.565 nan 8.290 nan 0.000 0.529 204 S N -0.264 115.461 115.700 0.041 0.000 2.865 204 S HA 0.237 4.707 4.470 0.000 0.000 0.240 204 S C 0.680 175.380 174.600 0.166 0.000 0.795 204 S CA 0.135 58.387 58.200 0.087 0.000 1.073 204 S CB 0.099 63.284 63.200 -0.025 0.000 1.393 204 S HN 0.280 nan 8.310 nan 0.000 0.491 205 D N 2.190 122.676 120.400 0.143 0.000 2.350 205 D HA -0.105 4.535 4.640 0.000 0.000 0.216 205 D C 2.114 178.546 176.300 0.219 0.000 0.968 205 D CA 0.539 54.638 54.000 0.164 0.000 0.894 205 D CB 0.169 41.041 40.800 0.119 0.000 0.909 205 D HN 0.706 nan 8.370 nan 0.000 0.520 206 E N 0.160 120.498 120.200 0.230 0.000 2.219 206 E HA -0.220 4.130 4.350 0.000 0.000 0.198 206 E C 1.692 178.466 176.600 0.290 0.000 0.998 206 E CA 0.671 57.203 56.400 0.220 0.000 0.818 206 E CB -0.808 28.994 29.700 0.171 0.000 0.741 206 E HN 0.375 nan 8.360 nan 0.000 0.477 207 W N 1.312 122.693 121.300 0.134 0.000 2.342 207 W HA 0.012 4.672 4.660 0.000 0.000 0.297 207 W C 2.441 179.115 176.519 0.259 0.000 1.213 207 W CA 1.002 58.465 57.345 0.197 0.000 1.251 207 W CB -0.416 29.100 29.460 0.093 0.000 1.136 207 W HN 0.028 nan 8.180 nan 0.000 0.526 208 I N -0.823 119.990 120.570 0.405 0.000 2.252 208 I HA -0.292 3.878 4.170 0.000 0.000 0.245 208 I C 2.261 178.562 176.117 0.307 0.000 1.102 208 I CA 1.497 62.995 61.300 0.329 0.000 1.385 208 I CB -0.822 37.311 38.000 0.222 0.000 1.064 208 I HN -0.139 nan 8.210 nan 0.000 0.414 209 T N 0.163 114.865 114.554 0.247 0.000 2.708 209 T HA -0.174 4.176 4.350 0.000 0.000 0.266 209 T C 1.452 176.280 174.700 0.213 0.000 1.037 209 T CA 1.661 63.880 62.100 0.200 0.000 1.146 209 T CB -0.293 68.667 68.868 0.153 0.000 0.865 209 T HN 0.301 nan 8.240 nan 0.000 0.435 210 D N 0.450 120.993 120.400 0.238 0.000 2.178 210 D HA -0.007 4.634 4.640 0.000 0.000 0.202 210 D C 1.642 178.027 176.300 0.142 0.000 0.974 210 D CA 0.460 54.605 54.000 0.241 0.000 0.841 210 D CB -0.448 40.515 40.800 0.271 0.000 0.953 210 D HN 0.327 nan 8.370 nan 0.000 0.478 211 F N 1.474 121.424 119.950 -0.001 0.000 2.051 211 F HA -0.096 4.431 4.527 0.000 0.000 0.296 211 F C 1.994 177.674 175.800 -0.201 0.000 1.122 211 F CA 1.218 59.008 58.000 -0.349 0.000 1.201 211 F CB -0.489 38.501 39.000 -0.015 0.000 0.978 211 F HN -0.136 nan 8.300 nan 0.000 0.472 212 L N -0.437 120.715 121.223 -0.118 0.000 2.191 212 L HA -0.236 4.104 4.340 0.000 0.000 0.212 212 L C 2.648 179.507 176.870 -0.018 0.000 1.103 212 L CA 1.432 56.204 54.840 -0.113 0.000 0.769 212 L CB -1.010 41.138 42.059 0.148 0.000 0.908 212 L HN 0.348 nan 8.230 nan 0.000 0.438 213 H N -0.359 118.694 119.070 -0.027 0.000 2.436 213 H HA -0.174 4.382 4.556 0.000 0.000 0.294 213 H C 2.112 177.401 175.328 -0.065 0.000 1.048 213 H CA 1.243 57.277 56.048 -0.023 0.000 1.353 213 H CB 0.080 29.846 29.762 0.008 0.000 1.414 213 H HN 0.313 nan 8.280 nan 0.000 0.536 214 F N 1.080 120.892 119.950 -0.231 0.000 2.126 214 F HA -0.229 4.298 4.527 0.000 0.000 0.299 214 F C 2.514 178.125 175.800 -0.316 0.000 1.096 214 F CA 1.668 59.487 58.000 -0.301 0.000 1.255 214 F CB -0.792 37.795 39.000 -0.688 0.000 0.997 214 F HN 0.168 nan 8.300 nan 0.000 0.479 215 C N 0.432 119.500 119.300 -0.386 0.000 2.435 215 C HA 0.030 4.490 4.460 0.000 0.000 0.279 215 C C 3.129 178.019 174.990 -0.166 0.000 1.321 215 C CA 0.864 59.673 59.018 -0.348 0.000 1.752 215 C CB -1.829 25.634 27.740 -0.461 0.000 1.959 215 C HN 0.650 nan 8.230 nan 0.000 0.500 216 A N 0.455 123.185 122.820 -0.150 0.000 1.855 216 A HA -0.194 4.126 4.320 0.000 0.000 0.215 216 A C 2.136 179.514 177.584 -0.342 0.000 1.191 216 A CA 1.647 53.533 52.037 -0.252 0.000 0.613 216 A CB -0.745 17.986 19.000 -0.448 0.000 0.829 216 A HN 0.633 nan 8.150 nan 0.000 0.442 217 E N -0.701 119.200 120.200 -0.499 0.000 2.097 217 E HA -0.198 4.152 4.350 0.000 0.000 0.196 217 E C 1.791 178.230 176.600 -0.269 0.000 1.000 217 E CA 1.230 57.432 56.400 -0.330 0.000 0.804 217 E CB -0.031 29.553 29.700 -0.193 0.000 0.740 217 E HN 0.482 nan 8.360 nan 0.000 0.454 218 R N -0.611 119.663 120.500 -0.377 0.000 2.468 218 R HA 0.219 4.559 4.340 0.000 0.000 0.280 218 R C -0.109 176.034 176.300 -0.262 0.000 0.963 218 R CA -0.153 55.731 56.100 -0.359 0.000 1.083 218 R CB 0.397 30.340 30.300 -0.595 0.000 1.200 218 R HN 0.056 nan 8.270 nan 0.000 0.541 219 R N 0.045 120.426 120.500 -0.198 0.000 3.525 219 R HA -0.138 4.202 4.340 0.000 0.000 0.276 219 R C -0.799 175.444 176.300 -0.095 0.000 1.116 219 R CA 0.572 56.608 56.100 -0.107 0.000 0.745 219 R CB -1.951 28.295 30.300 -0.089 0.000 1.185 219 R HN 0.001 nan 8.270 nan 0.000 0.454 220 V N 1.144 120.977 119.914 -0.135 0.000 2.546 220 V HA 0.236 4.356 4.120 0.000 0.000 0.284 220 V C -1.599 174.469 176.094 -0.044 0.000 1.050 220 V CA -1.546 60.703 62.300 -0.086 0.000 0.981 220 V CB 1.353 33.138 31.823 -0.064 0.000 0.990 220 V HN 0.022 nan 8.190 nan 0.000 0.474 221 P HA 0.276 nan 4.420 nan 0.000 0.268 221 P C -1.031 176.268 177.300 -0.001 0.000 1.205 221 P CA 0.081 63.167 63.100 -0.024 0.000 0.771 221 P CB 0.556 32.248 31.700 -0.014 0.000 0.858 222 V N 1.854 121.672 119.914 -0.160 0.000 2.711 222 V HA 0.299 4.419 4.120 0.000 0.000 0.304 222 V C -0.170 175.822 176.094 -0.170 0.000 1.097 222 V CA -0.438 61.738 62.300 -0.208 0.000 0.906 222 V CB 2.268 33.726 31.823 -0.609 0.000 1.015 222 V HN 0.436 nan 8.190 nan 0.000 0.427 223 D N 2.359 122.735 120.400 -0.039 0.000 2.479 223 D HA 0.256 4.897 4.640 0.000 0.000 0.221 223 D C -0.069 176.359 176.300 0.213 0.000 1.104 223 D CA 0.900 54.961 54.000 0.102 0.000 0.849 223 D CB 1.573 42.507 40.800 0.223 0.000 1.072 223 D HN 0.573 nan 8.370 nan 0.000 0.502 224 F N -0.981 119.016 119.950 0.078 0.000 2.713 224 F HA 0.594 5.121 4.527 0.000 0.000 0.311 224 F C -1.598 174.267 175.800 0.109 0.000 1.141 224 F CA -1.354 56.668 58.000 0.037 0.000 0.939 224 F CB 0.993 39.987 39.000 -0.010 0.000 1.325 224 F HN -0.386 nan 8.300 nan 0.000 0.453 225 V N 2.087 122.160 119.914 0.265 0.000 2.513 225 V HA 0.730 4.850 4.120 0.000 0.000 0.299 225 V C -0.468 175.830 176.094 0.340 0.000 1.035 225 V CA -0.348 62.074 62.300 0.204 0.000 0.889 225 V CB 1.596 33.514 31.823 0.157 0.000 0.988 225 V HN 1.033 nan 8.190 nan 0.000 0.440 226 S N 5.440 121.303 115.700 0.271 0.000 2.536 226 S HA 0.881 5.351 4.470 0.000 0.000 0.298 226 S C -0.711 173.958 174.600 0.115 0.000 1.083 226 S CA -0.884 57.479 58.200 0.271 0.000 0.995 226 S CB 2.684 66.113 63.200 0.382 0.000 1.058 226 S HN 0.680 nan 8.310 nan 0.000 0.488 227 R N 0.546 121.122 120.500 0.127 0.000 2.764 227 R HA 0.407 4.748 4.340 0.000 0.000 0.270 227 R C -1.509 174.935 176.300 0.239 0.000 1.014 227 R CA -0.479 55.687 56.100 0.109 0.000 0.904 227 R CB 1.842 32.179 30.300 0.061 0.000 1.236 227 R HN 0.993 nan 8.270 nan 0.000 0.466 228 H N -0.375 118.656 119.070 -0.065 0.000 2.616 228 H HA 0.727 5.283 4.556 0.000 0.000 0.353 228 H C -0.819 174.514 175.328 0.007 0.000 1.170 228 H CA -1.029 54.978 56.048 -0.068 0.000 1.212 228 H CB 2.300 32.020 29.762 -0.071 0.000 1.653 228 H HN 0.611 nan 8.280 nan 0.000 0.537 229 A N 2.836 125.668 122.820 0.021 0.000 2.442 229 A HA 0.505 4.825 4.320 0.000 0.000 0.284 229 A C -1.928 175.575 177.584 -0.134 0.000 1.058 229 A CA -0.467 51.628 52.037 0.096 0.000 0.738 229 A CB 0.505 19.686 19.000 0.301 0.000 1.242 229 A HN 0.577 nan 8.150 nan 0.000 0.421 230 Y N 0.104 120.549 120.300 0.242 0.000 2.605 230 Y HA 0.611 5.161 4.550 0.000 0.000 0.343 230 Y C 1.337 177.360 175.900 0.205 0.000 1.036 230 Y CA 0.025 58.274 58.100 0.248 0.000 1.065 230 Y CB 2.631 41.300 38.460 0.348 0.000 1.288 230 Y HN 0.635 nan 8.280 nan 0.000 0.481 231 T N -3.631 111.116 114.554 0.322 0.000 3.145 231 T HA 0.182 4.532 4.350 0.000 0.000 0.281 231 T C -0.031 174.752 174.700 0.139 0.000 1.003 231 T CA -0.216 62.009 62.100 0.208 0.000 0.901 231 T CB -0.379 68.609 68.868 0.201 0.000 1.112 231 T HN 0.466 nan 8.240 nan 0.000 0.535 232 S N 0.850 116.619 115.700 0.116 0.000 2.585 232 S HA 0.640 5.110 4.470 0.000 0.000 0.277 232 S C -0.225 174.399 174.600 0.040 0.000 1.241 232 S CA -0.874 57.309 58.200 -0.029 0.000 1.041 232 S CB 1.705 64.751 63.200 -0.257 0.000 0.987 232 S HN 0.337 nan 8.310 nan 0.000 0.512 233 K N 1.004 121.417 120.400 0.022 0.000 2.179 233 K HA 0.657 4.977 4.320 0.000 0.000 0.238 233 K C 0.437 177.087 176.600 0.083 0.000 1.033 233 K CA -0.484 55.852 56.287 0.082 0.000 0.926 233 K CB 0.405 32.936 32.500 0.051 0.000 1.151 233 K HN 0.854 nan 8.250 nan 0.000 0.492 234 A N 1.872 124.775 122.820 0.138 0.000 2.520 234 A HA 0.151 4.471 4.320 0.000 0.000 0.235 234 A C -2.150 175.470 177.584 0.061 0.000 1.065 234 A CA -0.858 51.259 52.037 0.133 0.000 0.764 234 A CB -0.733 18.329 19.000 0.104 0.000 1.002 234 A HN 0.363 nan 8.150 nan 0.000 0.502 235 P HA 0.009 nan 4.420 nan 0.000 0.262 235 P C 0.330 177.668 177.300 0.062 0.000 1.182 235 P CA 0.517 63.606 63.100 -0.019 0.000 0.761 235 P CB 0.283 31.786 31.700 -0.328 0.000 0.795 236 H N 3.435 122.495 119.070 -0.017 0.000 2.582 236 H HA 0.260 4.816 4.556 0.000 0.000 0.269 236 H C -0.050 175.288 175.328 0.016 0.000 0.962 236 H CA 0.523 56.571 56.048 -0.002 0.000 1.230 236 H CB 0.658 30.423 29.762 0.005 0.000 1.445 236 H HN 0.299 nan 8.280 nan 0.000 0.528 237 K N 0.907 121.086 120.400 -0.369 0.000 2.553 237 K HA 0.359 4.680 4.320 0.000 0.000 0.250 237 K C -1.418 175.202 176.600 0.033 0.000 0.953 237 K CA -0.656 55.489 56.287 -0.236 0.000 0.800 237 K CB 2.064 34.357 32.500 -0.344 0.000 1.243 237 K HN 0.065 nan 8.250 nan 0.000 0.435 238 K N 2.216 122.627 120.400 0.019 0.000 2.270 238 K HA 0.313 4.633 4.320 0.000 0.000 0.255 238 K C -0.097 176.582 176.600 0.130 0.000 0.936 238 K CA -0.857 55.479 56.287 0.083 0.000 0.809 238 K CB 1.978 34.488 32.500 0.016 0.000 1.131 238 K HN 0.753 nan 8.250 nan 0.000 0.427 239 T N -1.658 112.983 114.554 0.145 0.000 2.893 239 T HA 0.240 4.590 4.350 0.000 0.000 0.279 239 T C 1.178 175.913 174.700 0.059 0.000 0.991 239 T CA -0.777 61.379 62.100 0.094 0.000 0.950 239 T CB 0.198 69.071 68.868 0.009 0.000 1.223 239 T HN 0.553 nan 8.240 nan 0.000 0.585 240 F N 0.615 120.583 119.950 0.029 0.000 2.333 240 F HA 0.093 4.620 4.527 0.000 0.000 0.300 240 F C 1.738 177.520 175.800 -0.030 0.000 1.083 240 F CA 1.280 59.286 58.000 0.011 0.000 1.395 240 F CB -0.605 38.392 39.000 -0.004 0.000 1.056 240 F HN 0.796 nan 8.300 nan 0.000 0.529 241 E N -1.542 118.136 120.200 -0.871 0.000 2.541 241 E HA 0.154 4.504 4.350 0.000 0.000 0.219 241 E C -0.432 175.901 176.600 -0.445 0.000 0.922 241 E CA -0.331 55.629 56.400 -0.735 0.000 1.095 241 E CB -0.291 28.700 29.700 -1.181 0.000 1.112 241 E HN 0.505 nan 8.360 nan 0.000 0.516 242 Y N 0.234 120.373 120.300 -0.268 0.000 2.485 242 Y HA 0.438 4.989 4.550 0.000 0.000 0.345 242 Y C -0.609 175.269 175.900 -0.037 0.000 0.998 242 Y CA -1.358 56.575 58.100 -0.279 0.000 1.059 242 Y CB 1.837 39.981 38.460 -0.527 0.000 1.234 242 Y HN -0.087 nan 8.280 nan 0.000 0.461 243 Y N 1.834 122.057 120.300 -0.129 0.000 2.341 243 Y HA 0.342 4.893 4.550 0.000 0.000 0.337 243 Y C -0.947 174.801 175.900 -0.254 0.000 1.014 243 Y CA -1.094 56.937 58.100 -0.116 0.000 1.111 243 Y CB 1.378 39.806 38.460 -0.052 0.000 1.194 243 Y HN 0.508 nan 8.280 nan 0.000 0.462 244 Y N 2.317 122.701 120.300 0.141 0.000 2.352 244 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 244 Y C -0.350 175.633 175.900 0.139 0.000 0.992 244 Y CA -0.733 57.427 58.100 0.100 0.000 1.100 244 Y CB 1.839 40.411 38.460 0.187 0.000 1.192 244 Y HN 0.486 nan 8.280 nan 0.000 0.458 245 Q N 1.759 121.650 119.800 0.152 0.000 2.345 245 Q HA 0.268 4.608 4.340 0.000 0.000 0.275 245 Q C -1.248 174.692 176.000 -0.100 0.000 1.063 245 Q CA -1.223 54.582 55.803 0.004 0.000 0.819 245 Q CB 2.631 31.318 28.738 -0.086 0.000 1.356 245 Q HN 0.491 nan 8.270 nan 0.000 0.418 246 E N 1.505 121.617 120.200 -0.146 0.000 2.373 246 E HA 0.362 4.712 4.350 0.000 0.000 0.263 246 E C -0.895 175.667 176.600 -0.063 0.000 1.073 246 E CA -0.019 56.306 56.400 -0.125 0.000 0.894 246 E CB 0.783 30.405 29.700 -0.130 0.000 1.008 246 E HN 0.422 nan 8.360 nan 0.000 0.420 247 L N 2.279 123.484 121.223 -0.031 0.000 2.346 247 L HA 0.321 4.662 4.340 0.000 0.000 0.274 247 L C 0.579 177.494 176.870 0.075 0.000 1.007 247 L CA -0.935 53.913 54.840 0.012 0.000 0.818 247 L CB 1.518 43.572 42.059 -0.007 0.000 1.284 247 L HN 0.263 nan 8.230 nan 0.000 0.424 248 E N 2.150 122.416 120.200 0.110 0.000 2.374 248 E HA 0.297 4.647 4.350 0.000 0.000 0.260 248 E C -2.311 174.419 176.600 0.216 0.000 1.101 248 E CA -1.640 54.836 56.400 0.127 0.000 0.907 248 E CB 0.446 30.212 29.700 0.110 0.000 1.014 248 E HN 0.268 nan 8.360 nan 0.000 0.427 249 P HA 0.079 nan 4.420 nan 0.000 0.273 249 P C -2.024 175.278 177.300 0.003 0.000 1.250 249 P CA -1.143 62.003 63.100 0.078 0.000 0.793 249 P CB -0.232 31.471 31.700 0.004 0.000 1.011 250 P HA -0.131 nan 4.420 nan 0.000 0.218 250 P C 1.382 178.576 177.300 -0.176 0.000 1.149 250 P CA 1.307 64.179 63.100 -0.379 0.000 0.817 250 P CB -0.150 31.129 31.700 -0.701 0.000 0.785 251 E N -0.090 120.029 120.200 -0.135 0.000 2.209 251 E HA -0.226 4.124 4.350 0.000 0.000 0.196 251 E C 1.722 178.261 176.600 -0.101 0.000 0.993 251 E CA 0.884 57.220 56.400 -0.107 0.000 0.819 251 E CB -0.562 29.098 29.700 -0.065 0.000 0.745 251 E HN 0.333 nan 8.360 nan 0.000 0.477 252 D N 0.336 120.704 120.400 -0.054 0.000 2.117 252 D HA -0.186 4.454 4.640 0.000 0.000 0.197 252 D C 2.071 178.332 176.300 -0.066 0.000 0.987 252 D CA 0.963 54.947 54.000 -0.026 0.000 0.829 252 D CB -0.021 40.802 40.800 0.039 0.000 0.961 252 D HN 0.212 nan 8.370 nan 0.000 0.460 253 M N 0.228 119.768 119.600 -0.100 0.000 2.099 253 M HA -0.143 4.337 4.480 0.000 0.000 0.262 253 M C 2.403 178.373 176.300 -0.550 0.000 1.067 253 M CA 1.059 56.211 55.300 -0.247 0.000 1.124 253 M CB -0.034 32.420 32.600 -0.243 0.000 1.353 253 M HN 0.020 nan 8.290 nan 0.000 0.410 254 L N -0.111 120.796 121.223 -0.528 0.000 2.043 254 L HA -0.248 4.092 4.340 0.000 0.000 0.212 254 L C 2.489 179.108 176.870 -0.418 0.000 1.075 254 L CA 1.185 55.706 54.840 -0.532 0.000 0.752 254 L CB -1.037 40.859 42.059 -0.271 0.000 0.891 254 L HN 0.333 nan 8.230 nan 0.000 0.432 255 E N 0.131 120.169 120.200 -0.269 0.000 2.077 255 E HA -0.212 4.138 4.350 0.000 0.000 0.193 255 E C 2.200 178.726 176.600 -0.124 0.000 0.989 255 E CA 1.083 57.367 56.400 -0.195 0.000 0.800 255 E CB -0.183 29.453 29.700 -0.106 0.000 0.746 255 E HN 0.562 nan 8.360 nan 0.000 0.452 256 Q N -0.503 119.259 119.800 -0.063 0.000 2.030 256 Q HA -0.170 4.171 4.340 0.000 0.000 0.204 256 Q C 2.147 178.237 176.000 0.149 0.000 0.986 256 Q CA 1.369 57.206 55.803 0.057 0.000 0.843 256 Q CB -0.287 28.520 28.738 0.115 0.000 0.904 256 Q HN 0.228 nan 8.270 nan 0.000 0.420 257 F N 1.149 121.017 119.950 -0.136 0.000 2.095 257 F HA -0.202 4.325 4.527 0.000 0.000 0.298 257 F C 2.373 178.077 175.800 -0.159 0.000 1.104 257 F CA 1.447 59.373 58.000 -0.122 0.000 1.232 257 F CB -0.840 38.088 39.000 -0.120 0.000 0.987 257 F HN 0.071 nan 8.300 nan 0.000 0.475 258 K N -0.390 119.903 120.400 -0.179 0.000 2.148 258 K HA -0.129 4.192 4.320 0.000 0.000 0.204 258 K C 1.894 178.433 176.600 -0.102 0.000 1.050 258 K CA 1.752 57.837 56.287 -0.337 0.000 0.942 258 K CB -0.210 31.851 32.500 -0.732 0.000 0.724 258 K HN 0.142 nan 8.250 nan 0.000 0.446 259 T N 0.390 114.911 114.554 -0.056 0.000 2.812 259 T HA -0.071 4.279 4.350 0.000 0.000 0.264 259 T C 1.780 176.502 174.700 0.035 0.000 1.042 259 T CA 1.331 63.429 62.100 -0.003 0.000 1.140 259 T CB -0.042 68.831 68.868 0.009 0.000 0.870 259 T HN 0.010 nan 8.240 nan 0.000 0.445 260 V N 1.633 121.579 119.914 0.054 0.000 2.427 260 V HA -0.110 4.010 4.120 0.000 0.000 0.248 260 V C 2.584 178.719 176.094 0.069 0.000 1.051 260 V CA 1.471 63.813 62.300 0.071 0.000 1.048 260 V CB -0.548 31.319 31.823 0.073 0.000 0.666 260 V HN 0.228 nan 8.190 nan 0.000 0.456 261 R N 1.117 121.656 120.500 0.065 0.000 2.115 261 R HA -0.034 4.306 4.340 0.000 0.000 0.230 261 R C 2.122 178.461 176.300 0.066 0.000 1.111 261 R CA 1.711 57.855 56.100 0.074 0.000 0.976 261 R CB -0.849 29.515 30.300 0.107 0.000 0.870 261 R HN 0.442 nan 8.270 nan 0.000 0.445 262 A N 0.305 123.157 122.820 0.053 0.000 1.930 262 A HA -0.065 4.255 4.320 0.000 0.000 0.217 262 A C 2.191 179.807 177.584 0.053 0.000 1.175 262 A CA 1.305 53.370 52.037 0.046 0.000 0.627 262 A CB -0.549 18.471 19.000 0.033 0.000 0.815 262 A HN 0.352 nan 8.150 nan 0.000 0.443 263 L N -0.587 120.675 121.223 0.065 0.000 2.131 263 L HA -0.146 4.194 4.340 0.000 0.000 0.210 263 L C 2.381 179.306 176.870 0.092 0.000 1.092 263 L CA 0.947 55.835 54.840 0.081 0.000 0.759 263 L CB -0.389 41.728 42.059 0.097 0.000 0.903 263 L HN 0.393 nan 8.230 nan 0.000 0.435 264 I N -0.851 119.774 120.570 0.093 0.000 2.286 264 I HA -0.224 3.946 4.170 0.000 0.000 0.245 264 I C 2.582 178.746 176.117 0.078 0.000 1.104 264 I CA 0.909 62.271 61.300 0.103 0.000 1.397 264 I CB -0.276 37.783 38.000 0.099 0.000 1.072 264 I HN 0.209 nan 8.210 nan 0.000 0.417 265 R N 0.519 121.051 120.500 0.053 0.000 2.189 265 R HA -0.130 4.210 4.340 0.000 0.000 0.223 265 R C 1.951 178.262 176.300 0.018 0.000 1.092 265 R CA 0.961 57.075 56.100 0.023 0.000 0.989 265 R CB -0.204 30.106 30.300 0.017 0.000 0.876 265 R HN 0.568 nan 8.270 nan 0.000 0.457 266 Q N 0.263 120.084 119.800 0.035 0.000 2.354 266 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 266 Q C 0.865 176.884 176.000 0.031 0.000 0.933 266 Q CA 0.274 56.095 55.803 0.029 0.000 0.901 266 Q CB 0.426 29.188 28.738 0.039 0.000 1.007 266 Q HN 0.217 nan 8.270 nan 0.000 0.495 267 S N 0.933 116.665 115.700 0.054 0.000 2.606 267 S HA 0.085 4.555 4.470 0.000 0.000 0.257 267 S C -1.990 172.607 174.600 -0.005 0.000 1.327 267 S CA -1.048 57.191 58.200 0.065 0.000 0.984 267 S CB 0.130 63.411 63.200 0.137 0.000 0.941 267 S HN -0.090 nan 8.310 nan 0.000 0.576 268 P HA 0.186 nan 4.420 nan 0.000 0.242 268 P C -0.484 176.512 177.300 -0.507 0.000 1.197 268 P CA 0.748 63.654 63.100 -0.324 0.000 0.765 268 P CB -0.239 31.163 31.700 -0.497 0.000 0.936 269 F N -0.075 119.863 119.950 -0.019 0.000 2.523 269 F HA 0.318 4.846 4.527 0.000 0.000 0.322 269 F C -1.471 174.342 175.800 0.021 0.000 1.361 269 F CA -2.112 55.889 58.000 0.003 0.000 1.151 269 F CB 1.067 40.062 39.000 -0.009 0.000 1.391 269 F HN -0.105 nan 8.300 nan 0.000 0.566 270 P HA -0.189 nan 4.420 nan 0.000 0.222 270 P C 1.185 178.494 177.300 0.015 0.000 1.147 270 P CA 1.583 64.701 63.100 0.030 0.000 0.790 270 P CB 0.204 31.866 31.700 -0.063 0.000 0.780 271 H N -0.823 118.308 119.070 0.100 0.000 2.539 271 H HA 0.219 4.776 4.556 0.000 0.000 0.267 271 H C 0.908 176.282 175.328 0.076 0.000 0.982 271 H CA -0.103 55.992 56.048 0.078 0.000 1.146 271 H CB -0.210 29.595 29.762 0.072 0.000 1.382 271 H HN 0.153 nan 8.280 nan 0.000 0.577 272 L N 2.891 124.232 121.223 0.198 0.000 2.499 272 L HA 0.070 4.410 4.340 0.000 0.000 0.273 272 L C -1.827 175.093 176.870 0.084 0.000 1.195 272 L CA -1.585 53.336 54.840 0.136 0.000 0.882 272 L CB 0.230 42.357 42.059 0.114 0.000 1.133 272 L HN -0.072 nan 8.230 nan 0.000 0.483 273 P HA 0.015 nan 4.420 nan 0.000 0.268 273 P C -0.837 176.403 177.300 -0.100 0.000 1.208 273 P CA -0.265 62.780 63.100 -0.093 0.000 0.777 273 P CB 0.547 32.103 31.700 -0.240 0.000 0.875 274 L N 4.206 125.345 121.223 -0.140 0.000 2.319 274 L HA 0.383 4.723 4.340 0.000 0.000 0.281 274 L C -1.094 175.733 176.870 -0.071 0.000 1.005 274 L CA -0.339 54.468 54.840 -0.055 0.000 0.828 274 L CB 0.215 42.267 42.059 -0.013 0.000 1.227 274 L HN 0.341 nan 8.230 nan 0.000 0.415 275 H N 6.544 125.670 119.070 0.094 0.000 2.551 275 H HA 0.425 4.981 4.556 0.000 0.000 0.321 275 H C -0.345 174.977 175.328 -0.011 0.000 1.028 275 H CA -0.798 55.278 56.048 0.046 0.000 1.215 275 H CB 1.613 31.454 29.762 0.132 0.000 1.414 275 H HN 0.413 nan 8.280 nan 0.000 0.480 276 I N 4.343 124.925 120.570 0.020 0.000 2.243 276 I HA -0.035 4.136 4.170 0.000 0.000 0.297 276 I C 1.530 177.578 176.117 -0.116 0.000 1.161 276 I CA 0.098 61.336 61.300 -0.103 0.000 1.298 276 I CB -0.546 37.242 38.000 -0.353 0.000 1.475 276 I HN 0.538 nan 8.210 nan 0.000 0.561 277 T N 1.328 115.752 114.554 -0.216 0.000 3.160 277 T HA 0.127 4.478 4.350 0.000 0.000 0.257 277 T C 0.566 174.869 174.700 -0.662 0.000 1.147 277 T CA 0.386 62.227 62.100 -0.431 0.000 1.064 277 T CB 0.055 68.643 68.868 -0.467 0.000 0.949 277 T HN 0.538 nan 8.240 nan 0.000 0.526 278 E N 0.221 119.888 120.200 -0.888 0.000 2.308 278 E HA 0.546 4.896 4.350 0.000 0.000 0.275 278 E C -1.751 174.565 176.600 -0.473 0.000 0.890 278 E CA -1.212 54.708 56.400 -0.800 0.000 0.754 278 E CB 2.209 31.146 29.700 -1.272 0.000 1.207 278 E HN 0.529 nan 8.360 nan 0.000 0.426 279 Y N 1.015 121.024 120.300 -0.484 0.000 2.558 279 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 279 Y C -1.500 174.172 175.900 -0.380 0.000 1.125 279 Y CA -0.571 57.232 58.100 -0.495 0.000 1.039 279 Y CB 1.670 40.128 38.460 -0.003 0.000 1.331 279 Y HN 0.647 nan 8.280 nan 0.000 0.456 280 N N -0.173 118.328 118.700 -0.331 0.000 3.355 280 N HA 0.238 4.978 4.740 0.000 0.000 0.238 280 N C 0.188 175.827 175.510 0.214 0.000 1.466 280 N CA -0.137 52.877 53.050 -0.060 0.000 0.882 280 N CB 1.495 39.941 38.487 -0.067 0.000 1.406 280 N HN 0.893 nan 8.380 nan 0.000 0.500 281 T N -1.474 113.179 114.554 0.165 0.000 2.588 281 T HA -0.064 4.287 4.350 0.000 0.000 0.261 281 T C 1.060 175.873 174.700 0.188 0.000 1.069 281 T CA 1.146 63.240 62.100 -0.009 0.000 1.172 281 T CB -0.471 68.235 68.868 -0.270 0.000 0.863 281 T HN 0.308 nan 8.240 nan 0.000 0.408 282 S N 0.804 116.671 115.700 0.277 0.000 2.565 282 S HA 0.426 4.896 4.470 0.000 0.000 0.290 282 S C 0.316 175.142 174.600 0.377 0.000 1.150 282 S CA -0.952 57.313 58.200 0.109 0.000 1.058 282 S CB 0.827 63.908 63.200 -0.199 0.000 1.032 282 S HN 0.550 nan 8.310 nan 0.000 0.510 283 Y N 2.255 122.606 120.300 0.086 0.000 2.461 283 Y HA 0.471 5.021 4.550 0.000 0.000 0.277 283 Y C 0.663 176.752 175.900 0.315 0.000 1.182 283 Y CA -0.793 57.143 58.100 -0.272 0.000 1.276 283 Y CB -0.818 37.085 38.460 -0.929 0.000 1.087 283 Y HN 0.437 nan 8.280 nan 0.000 0.519 284 S N 3.132 119.039 115.700 0.345 0.000 2.451 284 S HA 0.383 4.853 4.470 0.000 0.000 0.301 284 S C -1.978 172.397 174.600 -0.374 0.000 1.116 284 S CA -1.801 56.483 58.200 0.140 0.000 1.093 284 S CB 1.334 64.558 63.200 0.040 0.000 1.017 284 S HN 0.113 nan 8.310 nan 0.000 0.482 285 P HA 0.143 nan 4.420 nan 0.000 0.249 285 P C 0.473 177.492 177.300 -0.467 0.000 1.241 285 P CA 0.312 62.792 63.100 -1.033 0.000 0.781 285 P CB -0.593 30.787 31.700 -0.533 0.000 1.088 286 I N -4.556 115.815 120.570 -0.332 0.000 3.426 286 I HA 0.433 4.603 4.170 0.000 0.000 0.329 286 I C -0.308 175.686 176.117 -0.206 0.000 1.553 286 I CA -0.672 60.514 61.300 -0.191 0.000 1.019 286 I CB -0.147 37.769 38.000 -0.140 0.000 1.376 286 I HN -0.289 nan 8.210 nan 0.000 0.525 287 N N 3.164 121.661 118.700 -0.340 0.000 2.501 287 N HA 0.370 5.111 4.740 0.000 0.000 0.245 287 N C -1.882 173.292 175.510 -0.560 0.000 0.974 287 N CA -2.072 50.704 53.050 -0.457 0.000 0.941 287 N CB 1.778 39.968 38.487 -0.494 0.000 1.122 287 N HN -0.020 nan 8.380 nan 0.000 0.507 288 P HA -0.164 nan 4.420 nan 0.000 0.222 288 P C 1.508 178.501 177.300 -0.513 0.000 1.142 288 P CA 0.515 63.320 63.100 -0.493 0.000 0.788 288 P CB 0.468 31.877 31.700 -0.484 0.000 0.767 289 V N -0.333 119.291 119.914 -0.484 0.000 2.453 289 V HA -0.320 3.800 4.120 0.000 0.000 0.252 289 V C 1.913 177.779 176.094 -0.379 0.000 1.068 289 V CA 2.113 64.157 62.300 -0.428 0.000 1.070 289 V CB -1.109 30.501 31.823 -0.354 0.000 0.664 289 V HN 0.294 nan 8.190 nan 0.000 0.461 290 H N -0.646 118.254 119.070 -0.284 0.000 2.489 290 H HA -0.099 4.457 4.556 0.000 0.000 0.293 290 H C 1.502 176.670 175.328 -0.267 0.000 1.066 290 H CA 1.221 57.139 56.048 -0.216 0.000 1.305 290 H CB 0.096 29.729 29.762 -0.216 0.000 1.386 290 H HN 0.487 nan 8.280 nan 0.000 0.551 291 D N 0.480 120.672 120.400 -0.346 0.000 2.339 291 D HA -0.015 4.625 4.640 0.000 0.000 0.217 291 D C 0.912 176.836 176.300 -0.627 0.000 1.050 291 D CA 0.431 54.146 54.000 -0.475 0.000 0.856 291 D CB 0.172 40.600 40.800 -0.620 0.000 0.922 291 D HN 0.402 nan 8.370 nan 0.000 0.518 292 T N -3.335 110.881 114.554 -0.563 0.000 2.945 292 T HA 0.604 4.954 4.350 0.000 0.000 0.286 292 T C 1.436 176.030 174.700 -0.177 0.000 1.025 292 T CA -0.457 61.344 62.100 -0.498 0.000 1.039 292 T CB 2.287 70.808 68.868 -0.577 0.000 1.068 292 T HN -0.138 nan 8.240 nan 0.000 0.497 293 A N 1.035 123.809 122.820 -0.076 0.000 1.940 293 A HA 0.000 4.320 4.320 0.000 0.000 0.219 293 A C 2.161 179.763 177.584 0.030 0.000 1.176 293 A CA 1.694 53.737 52.037 0.010 0.000 0.631 293 A CB -1.134 17.897 19.000 0.053 0.000 0.814 293 A HN 0.945 nan 8.150 nan 0.000 0.446 294 L N 0.209 121.437 121.223 0.007 0.000 1.990 294 L HA -0.262 4.078 4.340 0.000 0.000 0.213 294 L C 2.298 179.221 176.870 0.087 0.000 1.072 294 L CA 2.316 57.188 54.840 0.053 0.000 0.755 294 L CB -0.540 41.532 42.059 0.021 0.000 0.889 294 L HN 0.538 nan 8.230 nan 0.000 0.432 295 N N -0.472 118.240 118.700 0.020 0.000 2.091 295 N HA -0.279 4.462 4.740 0.000 0.000 0.193 295 N C 1.736 177.320 175.510 0.123 0.000 1.021 295 N CA 1.729 54.817 53.050 0.063 0.000 0.862 295 N CB -0.068 38.447 38.487 0.046 0.000 1.018 295 N HN 0.577 nan 8.380 nan 0.000 0.429 296 A N 0.834 123.703 122.820 0.083 0.000 1.873 296 A HA 0.041 4.362 4.320 0.000 0.000 0.215 296 A C 2.375 179.997 177.584 0.064 0.000 1.186 296 A CA 1.802 53.880 52.037 0.068 0.000 0.616 296 A CB -0.916 18.120 19.000 0.060 0.000 0.823 296 A HN 0.426 nan 8.150 nan 0.000 0.442 297 A N -1.877 121.009 122.820 0.109 0.000 1.972 297 A HA -0.119 4.201 4.320 0.000 0.000 0.219 297 A C 2.115 179.743 177.584 0.073 0.000 1.169 297 A CA 1.608 53.724 52.037 0.131 0.000 0.635 297 A CB -0.708 18.409 19.000 0.196 0.000 0.810 297 A HN 0.740 nan 8.150 nan 0.000 0.446 298 Y N -0.271 120.031 120.300 0.003 0.000 2.206 298 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 298 Y C 1.997 177.865 175.900 -0.054 0.000 1.123 298 Y CA 1.193 59.295 58.100 0.003 0.000 1.142 298 Y CB 0.043 38.534 38.460 0.052 0.000 1.006 298 Y HN 0.215 nan 8.280 nan 0.000 0.518 299 I N 0.841 121.585 120.570 0.290 0.000 2.454 299 I HA -0.240 3.931 4.170 0.000 0.000 0.254 299 I C 2.592 178.597 176.117 -0.187 0.000 1.156 299 I CA 1.299 62.710 61.300 0.186 0.000 1.433 299 I CB -1.917 36.202 38.000 0.198 0.000 1.082 299 I HN 0.371 nan 8.210 nan 0.000 0.432 300 A N 0.731 123.325 122.820 -0.377 0.000 1.902 300 A HA -0.253 4.067 4.320 0.000 0.000 0.217 300 A C 2.448 179.381 177.584 -1.085 0.000 1.181 300 A CA 1.885 53.471 52.037 -0.750 0.000 0.623 300 A CB -0.516 18.049 19.000 -0.724 0.000 0.818 300 A HN 0.313 nan 8.150 nan 0.000 0.443 301 R N 0.329 120.247 120.500 -0.969 0.000 2.081 301 R HA -0.094 4.246 4.340 0.000 0.000 0.235 301 R C 1.673 177.783 176.300 -0.318 0.000 1.131 301 R CA 1.940 57.696 56.100 -0.574 0.000 0.960 301 R CB -0.600 29.561 30.300 -0.232 0.000 0.856 301 R HN 0.461 nan 8.270 nan 0.000 0.436 302 I N 0.630 121.049 120.570 -0.250 0.000 2.315 302 I HA -0.193 3.977 4.170 0.000 0.000 0.248 302 I C 2.153 178.224 176.117 -0.076 0.000 1.117 302 I CA 1.053 62.254 61.300 -0.165 0.000 1.404 302 I CB -1.006 36.965 38.000 -0.048 0.000 1.071 302 I HN 0.199 nan 8.210 nan 0.000 0.419 303 L N 0.017 121.105 121.223 -0.225 0.000 2.083 303 L HA -0.187 4.153 4.340 0.000 0.000 0.209 303 L C 2.733 179.518 176.870 -0.142 0.000 1.083 303 L CA 1.218 55.861 54.840 -0.329 0.000 0.752 303 L CB -0.653 40.548 42.059 -1.430 0.000 0.899 303 L HN 0.203 nan 8.230 nan 0.000 0.433 304 S N -0.651 114.946 115.700 -0.172 0.000 2.382 304 S HA -0.220 4.250 4.470 0.000 0.000 0.228 304 S C 1.874 176.628 174.600 0.258 0.000 1.027 304 S CA 1.815 60.132 58.200 0.195 0.000 0.991 304 S CB 0.094 63.418 63.200 0.206 0.000 0.823 304 S HN 0.486 nan 8.310 nan 0.000 0.469 305 E N -1.430 118.841 120.200 0.119 0.000 2.453 305 E HA 0.216 4.567 4.350 0.000 0.000 0.211 305 E C 1.926 178.504 176.600 -0.037 0.000 0.897 305 E CA 0.411 56.848 56.400 0.061 0.000 1.063 305 E CB -0.185 29.542 29.700 0.046 0.000 1.080 305 E HN 0.505 nan 8.360 nan 0.000 0.512 306 G N 0.769 109.479 108.800 -0.149 0.000 2.503 306 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 306 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 306 G C 1.412 176.150 174.900 -0.269 0.000 1.131 306 G CA 0.949 45.762 45.100 -0.478 0.000 0.756 306 G HN 0.388 nan 8.290 nan 0.000 0.572 307 G N 0.104 108.906 108.800 0.004 0.000 2.598 307 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 307 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 307 G C 1.289 176.160 174.900 -0.048 0.000 1.131 307 G CA 0.939 46.118 45.100 0.133 0.000 0.785 307 G HN 0.318 nan 8.290 nan 0.000 0.539 308 D N -0.203 120.052 120.400 -0.241 0.000 2.218 308 D HA -0.062 4.579 4.640 0.000 0.000 0.204 308 D C 1.492 177.498 176.300 -0.491 0.000 0.976 308 D CA 0.919 54.635 54.000 -0.474 0.000 0.853 308 D CB -0.052 40.238 40.800 -0.849 0.000 0.939 308 D HN 0.604 nan 8.370 nan 0.000 0.481 309 Y N -0.664 119.662 120.300 0.044 0.000 2.535 309 Y HA 0.156 4.706 4.550 0.000 0.000 0.264 309 Y C 0.934 176.835 175.900 0.001 0.000 1.087 309 Y CA -0.479 57.646 58.100 0.042 0.000 1.285 309 Y CB 0.781 39.300 38.460 0.097 0.000 1.200 309 Y HN -0.225 nan 8.280 nan 0.000 0.514 310 V N -2.916 117.050 119.914 0.085 0.000 2.914 310 V HA 0.442 4.562 4.120 0.000 0.000 0.314 310 V C -0.620 175.492 176.094 0.029 0.000 1.084 310 V CA -0.840 61.456 62.300 -0.007 0.000 0.963 310 V CB 2.102 33.792 31.823 -0.221 0.000 1.025 310 V HN 0.024 nan 8.190 nan 0.000 0.432 311 D N 1.632 122.034 120.400 0.004 0.000 2.194 311 D HA 0.137 4.777 4.640 0.000 0.000 0.204 311 D C 0.846 177.144 176.300 -0.002 0.000 0.964 311 D CA 1.679 55.658 54.000 -0.036 0.000 0.846 311 D CB 0.236 40.948 40.800 -0.147 0.000 0.962 311 D HN 0.966 nan 8.370 nan 0.000 0.490 312 S N -0.321 115.489 115.700 0.183 0.000 2.570 312 S HA 0.637 5.107 4.470 0.000 0.000 0.270 312 S C -1.517 173.279 174.600 0.328 0.000 1.149 312 S CA -1.168 57.162 58.200 0.215 0.000 0.837 312 S CB 1.207 64.459 63.200 0.087 0.000 1.124 312 S HN 0.099 nan 8.310 nan 0.000 0.465 313 F N -0.698 119.284 119.950 0.054 0.000 2.557 313 F HA 0.822 5.349 4.527 0.000 0.000 0.316 313 F C -0.398 175.616 175.800 0.356 0.000 1.141 313 F CA -1.241 56.788 58.000 0.048 0.000 0.922 313 F CB 1.471 40.361 39.000 -0.183 0.000 1.194 313 F HN 0.593 nan 8.300 nan 0.000 0.443 314 S N 3.467 119.376 115.700 0.348 0.000 2.474 314 S HA 0.370 4.841 4.470 0.000 0.000 0.321 314 S C -1.241 173.384 174.600 0.043 0.000 1.080 314 S CA -0.399 57.866 58.200 0.108 0.000 1.106 314 S CB 0.113 63.247 63.200 -0.109 0.000 0.984 314 S HN 0.639 nan 8.310 nan 0.000 0.464 315 Y N 5.867 126.039 120.300 -0.212 0.000 2.569 315 Y HA 0.205 4.755 4.550 0.000 0.000 0.332 315 Y C -0.172 175.523 175.900 -0.342 0.000 1.120 315 Y CA -0.129 57.657 58.100 -0.523 0.000 1.416 315 Y CB 0.356 38.586 38.460 -0.382 0.000 1.210 315 Y HN 0.734 nan 8.280 nan 0.000 0.528 316 W N 9.857 130.540 121.300 -1.028 0.000 2.317 316 W HA 0.354 5.014 4.660 0.000 0.000 0.327 316 W C -1.056 174.840 176.519 -1.038 0.000 1.036 316 W CA -0.319 56.519 57.345 -0.844 0.000 1.419 316 W CB 0.935 29.927 29.460 -0.779 0.000 1.253 316 W HN 0.742 nan 8.180 nan 0.000 0.392 317 T N 1.534 115.634 114.554 -0.757 0.000 2.804 317 T HA 0.334 4.684 4.350 0.000 0.000 0.290 317 T C 0.619 175.186 174.700 -0.220 0.000 1.099 317 T CA -0.685 61.084 62.100 -0.550 0.000 1.011 317 T CB 1.191 69.619 68.868 -0.732 0.000 1.291 317 T HN 0.356 nan 8.240 nan 0.000 0.523 318 F N 0.099 119.831 119.950 -0.363 0.000 2.293 318 F HA 0.387 4.914 4.527 0.000 0.000 0.300 318 F C 0.663 176.337 175.800 -0.210 0.000 1.086 318 F CA 0.458 58.283 58.000 -0.291 0.000 1.375 318 F CB -0.136 38.650 39.000 -0.356 0.000 1.045 318 F HN 0.645 nan 8.300 nan 0.000 0.516 319 S N -0.471 114.500 115.700 -1.215 0.000 2.541 319 S HA 0.267 4.737 4.470 0.000 0.000 0.271 319 S C -0.135 174.147 174.600 -0.530 0.000 1.133 319 S CA -0.756 56.829 58.200 -1.024 0.000 0.876 319 S CB 1.281 63.488 63.200 -1.654 0.000 1.105 319 S HN 0.149 nan 8.310 nan 0.000 0.470 320 D N 1.494 121.714 120.400 -0.299 0.000 2.371 320 D HA 0.055 4.695 4.640 0.000 0.000 0.221 320 D C 0.469 176.788 176.300 0.031 0.000 0.986 320 D CA 0.543 54.473 54.000 -0.116 0.000 0.899 320 D CB -0.045 40.747 40.800 -0.013 0.000 0.902 320 D HN 0.334 nan 8.370 nan 0.000 0.530 321 V N 1.914 121.814 119.914 -0.024 0.000 2.420 321 V HA 0.007 4.127 4.120 0.000 0.000 0.274 321 V C -0.232 175.952 176.094 0.150 0.000 1.003 321 V CA 0.663 62.979 62.300 0.027 0.000 1.092 321 V CB -0.937 30.875 31.823 -0.019 0.000 1.002 321 V HN -0.021 nan 8.190 nan 0.000 0.473 322 F N 3.376 123.294 119.950 -0.052 0.000 2.704 322 F HA 0.354 4.881 4.527 0.000 0.000 0.312 322 F C 0.261 176.062 175.800 0.002 0.000 1.108 322 F CA -0.568 57.413 58.000 -0.032 0.000 1.005 322 F CB 1.885 40.865 39.000 -0.032 0.000 1.277 322 F HN 0.440 nan 8.300 nan 0.000 0.445 323 E N 2.350 122.474 120.200 -0.127 0.000 2.862 323 E HA 0.061 4.412 4.350 0.000 0.000 0.204 323 E C 0.610 177.351 176.600 0.235 0.000 0.966 323 E CA 0.029 56.465 56.400 0.059 0.000 1.257 323 E CB 0.702 30.485 29.700 0.138 0.000 1.053 323 E HN 0.715 nan 8.360 nan 0.000 0.487 324 E N 0.648 120.869 120.200 0.035 0.000 2.130 324 E HA -0.099 4.251 4.350 0.000 0.000 0.196 324 E C 0.873 177.598 176.600 0.208 0.000 0.998 324 E CA 1.039 57.415 56.400 -0.041 0.000 0.806 324 E CB 0.119 29.645 29.700 -0.289 0.000 0.738 324 E HN 0.204 nan 8.360 nan 0.000 0.459 325 M N 1.268 120.981 119.600 0.188 0.000 3.080 325 M HA 0.118 4.598 4.480 0.000 0.000 0.288 325 M C -0.928 175.335 176.300 -0.060 0.000 1.224 325 M CA -0.350 55.015 55.300 0.108 0.000 0.787 325 M CB 0.770 33.407 32.600 0.062 0.000 1.368 325 M HN -0.090 nan 8.290 nan 0.000 0.511 326 D N -0.060 120.157 120.400 -0.305 0.000 9.948 326 D HA -0.149 4.491 4.640 0.000 0.000 0.354 326 D C -0.872 175.171 176.300 -0.430 0.000 2.964 326 D CA 0.422 53.873 54.000 -0.915 0.000 2.324 326 D CB 0.507 40.938 40.800 -0.616 0.000 1.175 326 D HN 0.108 nan 8.370 nan 0.000 1.063 327 V N 2.030 121.706 119.914 -0.396 0.000 2.585 327 V HA 0.247 4.367 4.120 0.000 0.000 0.296 327 V C -1.507 174.491 176.094 -0.160 0.000 1.035 327 V CA -0.744 61.442 62.300 -0.190 0.000 1.084 327 V CB 0.587 32.335 31.823 -0.125 0.000 0.953 327 V HN 0.427 nan 8.190 nan 0.000 0.483 328 P HA -0.017 nan 4.420 nan 0.000 0.259 328 P C 0.547 177.710 177.300 -0.229 0.000 1.163 328 P CA 0.405 63.230 63.100 -0.459 0.000 0.760 328 P CB 0.261 31.378 31.700 -0.972 0.000 0.762 329 K N 1.524 121.845 120.400 -0.132 0.000 2.426 329 K HA 0.316 4.636 4.320 0.000 0.000 0.193 329 K C 0.688 177.271 176.600 -0.029 0.000 1.028 329 K CA 0.346 56.655 56.287 0.038 0.000 1.047 329 K CB 0.457 32.988 32.500 0.052 0.000 0.821 329 K HN 0.518 nan 8.250 nan 0.000 0.513 330 A N 0.245 123.000 122.820 -0.108 0.000 2.581 330 A HA 0.279 4.599 4.320 0.000 0.000 0.290 330 A C 0.168 177.683 177.584 -0.114 0.000 1.119 330 A CA -0.685 51.273 52.037 -0.131 0.000 0.670 330 A CB 0.357 19.401 19.000 0.073 0.000 1.280 330 A HN -0.000 nan 8.150 nan 0.000 0.425 331 L N 0.227 121.354 121.223 -0.160 0.000 1.976 331 L HA 0.177 4.518 4.340 0.000 0.000 0.209 331 L C 0.325 176.893 176.870 -0.504 0.000 1.071 331 L CA 2.083 56.696 54.840 -0.377 0.000 0.746 331 L CB -0.513 41.193 42.059 -0.589 0.000 0.890 331 L HN 0.549 nan 8.230 nan 0.000 0.432 332 F N 1.155 120.767 119.950 -0.563 0.000 2.313 332 F HA 0.276 4.803 4.527 0.000 0.000 0.369 332 F C 0.784 176.455 175.800 -0.215 0.000 1.109 332 F CA -0.371 57.318 58.000 -0.519 0.000 1.132 332 F CB 0.508 39.018 39.000 -0.817 0.000 1.291 332 F HN 0.267 nan 8.300 nan 0.000 0.496 333 H N 1.097 120.157 119.070 -0.017 0.000 2.916 333 H HA 0.348 4.904 4.556 0.000 0.000 0.262 333 H C 1.196 176.548 175.328 0.040 0.000 1.178 333 H CA 0.008 56.103 56.048 0.079 0.000 1.090 333 H CB 0.593 30.351 29.762 -0.007 0.000 1.657 333 H HN 0.751 nan 8.280 nan 0.000 0.601 334 G N 0.841 109.445 108.800 -0.327 0.000 2.132 334 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 334 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 334 G C 0.670 175.357 174.900 -0.355 0.000 0.989 334 G CA 0.037 44.940 45.100 -0.328 0.000 0.676 334 G HN 0.846 nan 8.290 nan 0.000 0.522 335 G N -1.068 107.345 108.800 -0.646 0.000 2.636 335 G HA2 0.469 4.429 3.960 0.000 0.000 0.246 335 G HA3 0.469 4.429 3.960 0.000 0.000 0.246 335 G C 0.806 175.374 174.900 -0.553 0.000 1.216 335 G CA -0.212 44.497 45.100 -0.653 0.000 0.854 335 G HN 0.224 nan 8.290 nan 0.000 0.572 336 F N 0.954 120.514 119.950 -0.651 0.000 2.407 336 F HA 0.088 4.615 4.527 0.000 0.000 0.299 336 F C 2.360 177.820 175.800 -0.567 0.000 1.097 336 F CA 0.283 57.772 58.000 -0.852 0.000 1.422 336 F CB -0.094 38.328 39.000 -0.963 0.000 1.067 336 F HN 0.493 nan 8.300 nan 0.000 0.539 337 G N 0.436 109.059 108.800 -0.295 0.000 2.491 337 G HA2 0.157 4.117 3.960 0.000 0.000 0.238 337 G HA3 0.157 4.117 3.960 0.000 0.000 0.238 337 G C 0.828 175.680 174.900 -0.080 0.000 1.277 337 G CA -0.500 44.456 45.100 -0.241 0.000 0.851 337 G HN 0.237 nan 8.290 nan 0.000 0.573 338 L N 1.019 122.216 121.223 -0.043 0.000 2.217 338 L HA 0.033 4.373 4.340 0.000 0.000 0.211 338 L C 0.565 177.391 176.870 -0.072 0.000 1.107 338 L CA 0.499 55.332 54.840 -0.012 0.000 0.783 338 L CB -0.347 41.712 42.059 -0.000 0.000 0.919 338 L HN 0.174 nan 8.230 nan 0.000 0.442 339 V N 0.142 119.917 119.914 -0.231 0.000 2.409 339 V HA 0.576 4.696 4.120 0.000 0.000 0.291 339 V C 0.285 176.085 176.094 -0.491 0.000 1.020 339 V CA -0.874 61.171 62.300 -0.424 0.000 0.848 339 V CB 1.417 32.920 31.823 -0.534 0.000 0.990 339 V HN 0.140 nan 8.190 nan 0.000 0.430 340 A N 4.981 127.576 122.820 -0.374 0.000 2.287 340 A HA 0.737 5.057 4.320 0.000 0.000 0.273 340 A C 0.077 177.456 177.584 -0.342 0.000 1.091 340 A CA -0.562 51.294 52.037 -0.301 0.000 0.817 340 A CB 0.273 19.115 19.000 -0.263 0.000 1.069 340 A HN 0.845 nan 8.150 nan 0.000 0.492 341 L N 1.853 122.996 121.223 -0.133 0.000 2.554 341 L HA -0.038 4.303 4.340 0.000 0.000 0.293 341 L C 0.733 177.681 176.870 0.131 0.000 1.252 341 L CA 0.713 55.565 54.840 0.021 0.000 0.862 341 L CB -0.235 41.810 42.059 -0.023 0.000 1.113 341 L HN 0.979 nan 8.230 nan 0.000 0.510 342 H N 0.799 119.908 119.070 0.065 0.000 2.936 342 H HA -0.168 4.388 4.556 0.000 0.000 0.276 342 H C 0.799 176.132 175.328 0.008 0.000 1.216 342 H CA 0.358 56.428 56.048 0.036 0.000 1.132 342 H CB -1.624 28.129 29.762 -0.015 0.000 1.303 342 H HN 0.816 nan 8.280 nan 0.000 0.370 343 S N -1.211 114.536 115.700 0.079 0.000 3.641 343 S HA -0.214 4.256 4.470 0.000 0.000 0.346 343 S C 0.593 175.086 174.600 -0.178 0.000 1.074 343 S CA 0.930 59.069 58.200 -0.101 0.000 1.026 343 S CB -1.330 61.905 63.200 0.058 0.000 0.908 343 S HN 0.486 nan 8.310 nan 0.000 0.479 344 I N 2.761 123.222 120.570 -0.182 0.000 2.312 344 I HA 0.262 4.432 4.170 0.000 0.000 0.291 344 I C -1.859 174.138 176.117 -0.200 0.000 1.031 344 I CA -2.278 58.949 61.300 -0.121 0.000 1.293 344 I CB 0.812 38.799 38.000 -0.022 0.000 1.403 344 I HN -0.069 nan 8.210 nan 0.000 0.484 345 P HA 0.138 nan 4.420 nan 0.000 0.276 345 P C -0.846 176.444 177.300 -0.017 0.000 1.235 345 P CA -0.277 62.559 63.100 -0.441 0.000 0.772 345 P CB 0.616 31.819 31.700 -0.828 0.000 0.871 346 K N 4.465 124.879 120.400 0.023 0.000 2.107 346 K HA 0.194 4.514 4.320 0.000 0.000 0.251 346 K C -1.644 175.090 176.600 0.224 0.000 1.012 346 K CA -1.657 54.695 56.287 0.107 0.000 0.920 346 K CB -0.300 32.231 32.500 0.052 0.000 1.033 346 K HN 0.177 nan 8.250 nan 0.000 0.478 347 P HA -0.174 nan 4.420 nan 0.000 0.216 347 P C 0.837 178.238 177.300 0.169 0.000 1.150 347 P CA 1.468 64.649 63.100 0.136 0.000 0.843 347 P CB 0.128 31.847 31.700 0.031 0.000 0.787 348 T N -1.217 113.409 114.554 0.120 0.000 2.833 348 T HA -0.163 4.188 4.350 0.000 0.000 0.269 348 T C 1.413 176.205 174.700 0.153 0.000 1.054 348 T CA 0.894 63.045 62.100 0.086 0.000 1.135 348 T CB -1.023 67.848 68.868 0.005 0.000 0.869 348 T HN 0.102 nan 8.240 nan 0.000 0.466 349 F N 1.798 121.735 119.950 -0.020 0.000 2.126 349 F HA -0.219 4.308 4.527 0.000 0.000 0.299 349 F C 2.443 178.187 175.800 -0.093 0.000 1.096 349 F CA 1.507 59.455 58.000 -0.088 0.000 1.255 349 F CB -0.262 38.622 39.000 -0.192 0.000 0.997 349 F HN 0.312 nan 8.300 nan 0.000 0.479 350 H N -0.408 118.696 119.070 0.056 0.000 2.423 350 H HA -0.007 4.549 4.556 0.000 0.000 0.297 350 H C 2.380 177.300 175.328 -0.680 0.000 1.075 350 H CA 0.947 56.777 56.048 -0.363 0.000 1.342 350 H CB -0.471 29.029 29.762 -0.436 0.000 1.395 350 H HN 0.440 nan 8.280 nan 0.000 0.530 351 A N 0.995 123.701 122.820 -0.191 0.000 1.933 351 A HA -0.147 4.173 4.320 0.000 0.000 0.218 351 A C 2.079 179.642 177.584 -0.035 0.000 1.175 351 A CA 1.129 53.108 52.037 -0.097 0.000 0.628 351 A CB -0.814 18.139 19.000 -0.078 0.000 0.814 351 A HN 0.167 nan 8.150 nan 0.000 0.444 352 F N 0.060 119.923 119.950 -0.145 0.000 2.060 352 F HA -0.104 4.424 4.527 0.000 0.000 0.295 352 F C 2.806 178.603 175.800 -0.005 0.000 1.120 352 F CA 1.901 59.877 58.000 -0.040 0.000 1.205 352 F CB -1.086 37.873 39.000 -0.069 0.000 0.986 352 F HN 0.108 nan 8.300 nan 0.000 0.470 353 T N 0.336 114.882 114.554 -0.014 0.000 2.680 353 T HA -0.277 4.074 4.350 0.000 0.000 0.268 353 T C 1.957 176.814 174.700 0.261 0.000 1.033 353 T CA 1.794 63.893 62.100 -0.002 0.000 1.152 353 T CB -0.696 68.062 68.868 -0.184 0.000 0.859 353 T HN 0.200 nan 8.240 nan 0.000 0.452 354 F N -0.766 119.216 119.950 0.053 0.000 2.206 354 F HA 0.034 4.561 4.527 0.000 0.000 0.298 354 F C 2.009 177.729 175.800 -0.133 0.000 1.090 354 F CA 0.300 58.297 58.000 -0.005 0.000 1.323 354 F CB -0.252 38.764 39.000 0.026 0.000 1.028 354 F HN 0.130 nan 8.300 nan 0.000 0.492 355 F N 0.537 120.409 119.950 -0.130 0.000 2.293 355 F HA -0.174 4.353 4.527 0.000 0.000 0.300 355 F C 2.110 177.708 175.800 -0.336 0.000 1.086 355 F CA 1.160 58.861 58.000 -0.499 0.000 1.375 355 F CB -0.822 37.477 39.000 -1.169 0.000 1.045 355 F HN 0.000 nan 8.300 nan 0.000 0.516 356 N N -0.051 118.740 118.700 0.151 0.000 2.512 356 N HA -0.068 4.673 4.740 0.000 0.000 0.183 356 N C 1.721 177.354 175.510 0.204 0.000 1.073 356 N CA 0.594 53.875 53.050 0.385 0.000 0.911 356 N CB 0.063 38.763 38.487 0.354 0.000 0.964 356 N HN 0.239 nan 8.380 nan 0.000 0.447 357 A N 0.532 123.413 122.820 0.103 0.000 2.178 357 A HA 0.190 4.510 4.320 0.000 0.000 0.211 357 A C 0.886 178.474 177.584 0.006 0.000 1.157 357 A CA -0.186 51.877 52.037 0.044 0.000 0.780 357 A CB 0.025 19.026 19.000 0.001 0.000 0.828 357 A HN 0.171 nan 8.150 nan 0.000 0.476 358 L N 0.207 121.420 121.223 -0.016 0.000 2.461 358 L HA 0.339 4.679 4.340 0.000 0.000 0.272 358 L C 1.202 178.126 176.870 0.089 0.000 1.197 358 L CA -0.272 54.548 54.840 -0.034 0.000 0.836 358 L CB 0.488 42.471 42.059 -0.128 0.000 1.105 358 L HN 0.317 nan 8.230 nan 0.000 0.477 359 G N 0.356 109.196 108.800 0.066 0.000 2.547 359 G HA2 0.118 4.078 3.960 0.000 0.000 0.291 359 G HA3 0.118 4.078 3.960 0.000 0.000 0.291 359 G C 0.292 175.296 174.900 0.172 0.000 1.211 359 G CA -0.428 44.734 45.100 0.103 0.000 0.950 359 G HN 0.724 nan 8.290 nan 0.000 0.504 360 D N -0.798 119.694 120.400 0.153 0.000 2.224 360 D HA -0.056 4.584 4.640 0.000 0.000 0.205 360 D C 0.764 177.159 176.300 0.159 0.000 0.965 360 D CA 0.884 54.987 54.000 0.171 0.000 0.852 360 D CB 0.446 41.314 40.800 0.114 0.000 0.947 360 D HN 0.499 nan 8.370 nan 0.000 0.494 361 E N 0.864 121.130 120.200 0.111 0.000 2.194 361 E HA 0.176 4.526 4.350 0.000 0.000 0.284 361 E C -0.861 175.785 176.600 0.077 0.000 1.035 361 E CA -0.583 55.867 56.400 0.084 0.000 0.836 361 E CB 0.772 30.505 29.700 0.055 0.000 1.070 361 E HN -0.108 nan 8.360 nan 0.000 0.401 362 L N 6.321 127.594 121.223 0.084 0.000 2.278 362 L HA 0.165 4.505 4.340 0.000 0.000 0.287 362 L C 0.260 177.156 176.870 0.042 0.000 1.072 362 L CA 0.365 55.240 54.840 0.058 0.000 0.819 362 L CB 0.703 42.810 42.059 0.080 0.000 1.176 362 L HN 0.775 nan 8.230 nan 0.000 0.435 363 L N 5.135 126.379 121.223 0.035 0.000 2.145 363 L HA 0.166 4.507 4.340 0.000 0.000 0.201 363 L C -0.355 176.593 176.870 0.129 0.000 1.075 363 L CA 0.287 55.161 54.840 0.058 0.000 0.773 363 L CB -0.060 42.020 42.059 0.035 0.000 0.936 363 L HN 0.570 nan 8.230 nan 0.000 0.451 364 Y N -0.459 119.808 120.300 -0.055 0.000 2.581 364 Y HA 0.554 5.105 4.550 0.000 0.000 0.337 364 Y C -1.099 174.759 175.900 -0.069 0.000 1.108 364 Y CA -1.268 56.798 58.100 -0.057 0.000 1.033 364 Y CB 1.463 39.881 38.460 -0.070 0.000 1.318 364 Y HN -0.148 nan 8.280 nan 0.000 0.459 365 R N 3.993 124.035 120.500 -0.763 0.000 2.515 365 R HA 0.372 4.712 4.340 0.000 0.000 0.278 365 R C -2.046 173.803 176.300 -0.752 0.000 1.107 365 R CA -0.458 55.313 56.100 -0.549 0.000 0.945 365 R CB 1.270 31.430 30.300 -0.234 0.000 1.219 365 R HN 0.907 nan 8.270 nan 0.000 0.434 366 D N 1.710 121.813 120.400 -0.495 0.000 2.758 366 D HA 0.249 4.889 4.640 0.000 0.000 0.279 366 D C 0.860 177.086 176.300 -0.123 0.000 1.111 366 D CA -0.464 53.371 54.000 -0.275 0.000 1.109 366 D CB 0.250 40.945 40.800 -0.176 0.000 1.428 366 D HN 0.416 nan 8.370 nan 0.000 0.586 367 G N -1.367 107.391 108.800 -0.070 0.000 2.708 367 G HA2 -0.075 3.885 3.960 0.000 0.000 0.210 367 G HA3 -0.075 3.885 3.960 0.000 0.000 0.210 367 G C 0.677 175.549 174.900 -0.046 0.000 1.141 367 G CA 0.942 46.056 45.100 0.023 0.000 0.788 367 G HN 0.680 nan 8.290 nan 0.000 0.531 368 E N -1.481 118.437 120.200 -0.469 0.000 2.676 368 E HA 0.276 4.626 4.350 0.000 0.000 0.225 368 E C 0.634 176.131 176.600 -1.838 0.000 0.944 368 E CA -0.401 55.249 56.400 -1.249 0.000 1.156 368 E CB 0.024 29.331 29.700 -0.655 0.000 1.117 368 E HN 0.469 nan 8.360 nan 0.000 0.523 369 M N -0.148 118.745 119.600 -1.178 0.000 2.578 369 M HA 0.588 5.068 4.480 0.000 0.000 0.276 369 M C -2.159 174.003 176.300 -0.230 0.000 1.245 369 M CA -1.122 53.732 55.300 -0.743 0.000 0.871 369 M CB 2.707 35.099 32.600 -0.346 0.000 1.722 369 M HN 0.060 nan 8.290 nan 0.000 0.473 370 I N 2.283 122.808 120.570 -0.074 0.000 2.569 370 I HA 0.727 4.897 4.170 0.000 0.000 0.290 370 I C -1.858 174.169 176.117 -0.150 0.000 1.088 370 I CA -0.822 60.413 61.300 -0.108 0.000 1.047 370 I CB 2.234 40.118 38.000 -0.193 0.000 1.237 370 I HN 0.664 nan 8.210 nan 0.000 0.421 371 V N 5.536 125.392 119.914 -0.096 0.000 2.531 371 V HA 0.654 4.774 4.120 0.000 0.000 0.301 371 V C -0.082 175.962 176.094 -0.082 0.000 1.034 371 V CA -0.387 61.866 62.300 -0.079 0.000 0.865 371 V CB 1.726 33.547 31.823 -0.003 0.000 0.995 371 V HN 0.832 nan 8.190 nan 0.000 0.424 372 T N 1.784 116.280 114.554 -0.097 0.000 2.901 372 T HA 0.736 5.087 4.350 0.000 0.000 0.293 372 T C -0.684 173.997 174.700 -0.031 0.000 1.084 372 T CA -0.947 61.119 62.100 -0.056 0.000 1.008 372 T CB 2.443 71.272 68.868 -0.064 0.000 1.170 372 T HN 0.580 nan 8.240 nan 0.000 0.509 373 R N 0.448 120.948 120.500 -0.001 0.000 2.445 373 R HA 0.609 4.950 4.340 0.000 0.000 0.308 373 R C -0.345 175.967 176.300 0.021 0.000 0.961 373 R CA -0.812 55.291 56.100 0.005 0.000 0.862 373 R CB 1.199 31.505 30.300 0.010 0.000 1.144 373 R HN 0.662 nan 8.270 nan 0.000 0.447 374 R N 1.621 122.131 120.500 0.016 0.000 2.553 374 R HA 0.263 4.603 4.340 0.000 0.000 0.263 374 R C 1.028 177.343 176.300 0.026 0.000 1.066 374 R CA -0.850 55.267 56.100 0.027 0.000 1.135 374 R CB 0.591 30.905 30.300 0.023 0.000 1.148 374 R HN 0.364 nan 8.270 nan 0.000 0.558 375 K N 1.265 121.683 120.400 0.029 0.000 2.063 375 K HA -0.164 4.156 4.320 0.000 0.000 0.208 375 K C 1.199 177.810 176.600 0.018 0.000 1.048 375 K CA 1.944 58.246 56.287 0.025 0.000 0.928 375 K CB -0.268 32.247 32.500 0.025 0.000 0.713 375 K HN 0.714 nan 8.250 nan 0.000 0.442 376 D N -0.982 119.428 120.400 0.017 0.000 2.350 376 D HA -0.061 4.579 4.640 0.000 0.000 0.216 376 D C 1.174 177.481 176.300 0.011 0.000 0.968 376 D CA 1.191 55.199 54.000 0.013 0.000 0.894 376 D CB -0.097 40.711 40.800 0.013 0.000 0.909 376 D HN 0.315 nan 8.370 nan 0.000 0.520 377 G N -0.389 108.417 108.800 0.011 0.000 2.195 377 G HA2 -0.240 3.720 3.960 0.000 0.000 0.224 377 G HA3 -0.240 3.720 3.960 0.000 0.000 0.224 377 G C 0.336 175.238 174.900 0.003 0.000 0.990 377 G CA 0.261 45.365 45.100 0.007 0.000 0.639 377 G HN 0.828 nan 8.290 nan 0.000 0.514 378 S N 0.792 116.494 115.700 0.005 0.000 2.592 378 S HA 0.742 5.212 4.470 0.000 0.000 0.271 378 S C 0.408 175.000 174.600 -0.013 0.000 1.326 378 S CA -0.743 57.457 58.200 -0.000 0.000 1.024 378 S CB 1.648 64.853 63.200 0.008 0.000 0.921 378 S HN 0.426 nan 8.310 nan 0.000 0.527 379 I N 1.426 121.979 120.570 -0.028 0.000 2.440 379 I HA 0.580 4.750 4.170 0.000 0.000 0.294 379 I C 0.377 176.454 176.117 -0.067 0.000 0.995 379 I CA -0.721 60.550 61.300 -0.048 0.000 1.306 379 I CB 0.801 38.764 38.000 -0.061 0.000 1.407 379 I HN 0.938 nan 8.210 nan 0.000 0.501 380 A N 4.981 127.752 122.820 -0.083 0.000 2.375 380 A HA 0.848 5.168 4.320 0.000 0.000 0.295 380 A C -0.644 176.844 177.584 -0.161 0.000 1.066 380 A CA -0.491 51.474 52.037 -0.119 0.000 0.722 380 A CB 1.351 20.289 19.000 -0.103 0.000 1.206 380 A HN 0.831 nan 8.150 nan 0.000 0.435 381 A N 1.797 124.506 122.820 -0.185 0.000 2.365 381 A HA 0.778 5.098 4.320 0.000 0.000 0.318 381 A C -0.911 176.533 177.584 -0.234 0.000 1.091 381 A CA -0.521 51.395 52.037 -0.202 0.000 0.763 381 A CB 1.474 20.378 19.000 -0.160 0.000 1.248 381 A HN 1.203 nan 8.150 nan 0.000 0.442 382 V N 2.732 122.496 119.914 -0.250 0.000 2.448 382 V HA 0.519 4.639 4.120 0.000 0.000 0.295 382 V C -0.699 175.440 176.094 0.075 0.000 1.025 382 V CA -0.258 61.957 62.300 -0.142 0.000 0.859 382 V CB 1.075 32.674 31.823 -0.373 0.000 0.988 382 V HN 0.751 nan 8.190 nan 0.000 0.431 383 L N 4.845 126.129 121.223 0.101 0.000 2.354 383 L HA 0.813 5.153 4.340 0.000 0.000 0.269 383 L C -0.828 176.195 176.870 0.255 0.000 1.005 383 L CA -0.118 54.714 54.840 -0.013 0.000 0.819 383 L CB 1.965 43.957 42.059 -0.113 0.000 1.311 383 L HN 0.848 nan 8.230 nan 0.000 0.423 384 W N 0.798 122.118 121.300 0.033 0.000 3.217 384 W HA 0.530 5.191 4.660 0.000 0.000 0.323 384 W C -1.100 175.441 176.519 0.037 0.000 1.216 384 W CA -0.802 56.577 57.345 0.057 0.000 1.194 384 W CB 1.127 30.636 29.460 0.082 0.000 1.397 384 W HN 0.449 nan 8.180 nan 0.000 0.537 385 N N 3.237 122.070 118.700 0.222 0.000 2.841 385 N HA 0.201 4.942 4.740 0.000 0.000 0.257 385 N C -1.472 174.136 175.510 0.163 0.000 1.396 385 N CA -0.552 52.567 53.050 0.115 0.000 0.823 385 N CB 0.542 39.069 38.487 0.068 0.000 1.162 385 N HN 0.600 nan 8.380 nan 0.000 0.503 386 L N 3.349 124.702 121.223 0.216 0.000 2.477 386 L HA 0.217 4.558 4.340 0.000 0.000 0.272 386 L C -0.946 175.987 176.870 0.104 0.000 1.157 386 L CA 0.372 55.315 54.840 0.171 0.000 0.889 386 L CB 0.854 43.013 42.059 0.167 0.000 1.158 386 L HN 0.125 nan 8.230 nan 0.000 0.473 387 V N 7.469 127.439 119.914 0.093 0.000 2.398 387 V HA 0.213 4.333 4.120 0.000 0.000 0.282 387 V C 0.806 176.941 176.094 0.068 0.000 1.014 387 V CA -0.273 62.067 62.300 0.067 0.000 0.838 387 V CB 1.190 33.044 31.823 0.053 0.000 1.018 387 V HN 0.873 nan 8.190 nan 0.000 0.432 388 M N 1.897 121.538 119.600 0.067 0.000 2.595 388 M HA 0.125 4.605 4.480 0.000 0.000 0.248 388 M C 0.831 177.156 176.300 0.041 0.000 1.119 388 M CA 0.648 55.989 55.300 0.068 0.000 1.079 388 M CB 0.169 32.819 32.600 0.084 0.000 1.472 388 M HN 0.703 nan 8.290 nan 0.000 0.501 389 E N 1.203 121.423 120.200 0.033 0.000 2.283 389 E HA 0.340 4.690 4.350 0.000 0.000 0.271 389 E C -0.802 175.810 176.600 0.020 0.000 1.031 389 E CA -0.486 55.927 56.400 0.021 0.000 0.868 389 E CB 1.135 30.846 29.700 0.017 0.000 1.094 389 E HN 0.064 nan 8.360 nan 0.000 0.401 390 K N 0.198 120.605 120.400 0.013 0.000 2.230 390 K HA 0.504 4.824 4.320 0.000 0.000 0.253 390 K C 0.259 176.867 176.600 0.013 0.000 1.008 390 K CA 0.874 57.168 56.287 0.013 0.000 0.910 390 K CB 0.537 33.041 32.500 0.006 0.000 0.994 390 K HN 0.840 nan 8.250 nan 0.000 0.495 391 G N 0.874 109.682 108.800 0.014 0.000 2.428 391 G HA2 -0.066 3.894 3.960 0.000 0.000 0.681 391 G HA3 -0.066 3.894 3.960 0.000 0.000 0.681 391 G C -1.400 173.508 174.900 0.013 0.000 1.340 391 G CA -0.914 44.193 45.100 0.011 0.000 0.915 391 G HN 0.502 nan 8.290 nan 0.000 0.645 392 E N -0.892 119.313 120.200 0.009 0.000 2.285 392 E HA 0.714 5.064 4.350 0.000 0.000 0.254 392 E C 1.245 177.850 176.600 0.007 0.000 1.011 392 E CA 0.749 57.154 56.400 0.008 0.000 0.873 392 E CB 1.535 31.236 29.700 0.001 0.000 1.229 392 E HN 2.085 nan 8.360 nan 0.000 0.422 393 G N 0.671 109.474 108.800 0.006 0.000 2.574 393 G HA2 -0.364 3.596 3.960 0.000 0.000 0.301 393 G HA3 -0.364 3.596 3.960 0.000 0.000 0.301 393 G C 0.097 175.005 174.900 0.013 0.000 1.166 393 G CA 0.034 45.138 45.100 0.007 0.000 0.971 393 G HN 0.899 nan 8.290 nan 0.000 0.542 394 L N 0.007 121.237 121.223 0.012 0.000 3.660 394 L HA -0.185 4.155 4.340 0.000 0.000 0.440 394 L C 1.194 178.074 176.870 0.017 0.000 1.262 394 L CA 0.579 55.427 54.840 0.014 0.000 0.837 394 L CB -2.605 39.465 42.059 0.019 0.000 1.689 394 L HN 1.142 nan 8.230 nan 0.000 0.890 395 T N -2.005 112.557 114.554 0.013 0.000 2.828 395 T HA 0.472 4.822 4.350 0.000 0.000 0.290 395 T C 0.054 174.758 174.700 0.005 0.000 1.019 395 T CA -0.683 61.425 62.100 0.013 0.000 1.031 395 T CB 2.634 71.510 68.868 0.012 0.000 1.001 395 T HN 0.316 nan 8.240 nan 0.000 0.531 396 K N 0.628 121.029 120.400 0.001 0.000 2.541 396 K HA 0.328 4.648 4.320 0.000 0.000 0.250 396 K C -1.060 175.528 176.600 -0.020 0.000 0.950 396 K CA -0.502 55.777 56.287 -0.014 0.000 0.805 396 K CB 1.898 34.383 32.500 -0.024 0.000 1.166 396 K HN 0.806 nan 8.250 nan 0.000 0.430 397 E N 2.893 123.080 120.200 -0.021 0.000 2.231 397 E HA 0.379 4.729 4.350 0.000 0.000 0.277 397 E C -1.395 175.182 176.600 -0.038 0.000 0.999 397 E CA -0.815 55.572 56.400 -0.022 0.000 0.827 397 E CB 1.411 31.106 29.700 -0.009 0.000 1.101 397 E HN 0.274 nan 8.360 nan 0.000 0.393 398 V N 4.583 124.467 119.914 -0.050 0.000 2.577 398 V HA 0.252 4.372 4.120 0.000 0.000 0.303 398 V C -0.876 175.169 176.094 -0.082 0.000 1.042 398 V CA -0.960 61.293 62.300 -0.077 0.000 0.872 398 V CB 1.768 33.524 31.823 -0.112 0.000 0.998 398 V HN 0.680 nan 8.190 nan 0.000 0.423 399 Q N 4.365 124.123 119.800 -0.069 0.000 2.394 399 Q HA 0.513 4.853 4.340 0.000 0.000 0.259 399 Q C -1.363 174.527 176.000 -0.183 0.000 1.021 399 Q CA -0.659 55.123 55.803 -0.034 0.000 0.805 399 Q CB 2.549 31.403 28.738 0.193 0.000 1.226 399 Q HN 0.500 nan 8.270 nan 0.000 0.476 400 L N 3.289 124.269 121.223 -0.406 0.000 2.295 400 L HA 0.319 4.659 4.340 0.000 0.000 0.281 400 L C -0.685 175.982 176.870 -0.339 0.000 1.018 400 L CA -0.556 54.086 54.840 -0.331 0.000 0.841 400 L CB 1.730 43.614 42.059 -0.291 0.000 1.218 400 L HN 0.293 nan 8.230 nan 0.000 0.424 401 V N 6.239 126.043 119.914 -0.184 0.000 2.406 401 V HA 0.424 4.544 4.120 0.000 0.000 0.272 401 V C 0.204 176.230 176.094 -0.113 0.000 1.043 401 V CA -0.287 61.958 62.300 -0.092 0.000 0.915 401 V CB 1.251 33.065 31.823 -0.016 0.000 0.988 401 V HN 0.496 nan 8.190 nan 0.000 0.466 402 I N 7.563 128.077 120.570 -0.093 0.000 2.466 402 I HA 0.429 4.600 4.170 0.000 0.000 0.289 402 I C -2.442 173.642 176.117 -0.056 0.000 1.026 402 I CA -1.996 59.252 61.300 -0.087 0.000 1.078 402 I CB 3.145 41.084 38.000 -0.102 0.000 1.249 402 I HN 0.456 nan 8.210 nan 0.000 0.429 403 P HA 0.326 nan 4.420 nan 0.000 0.287 403 P C -0.979 176.305 177.300 -0.026 0.000 1.281 403 P CA -0.329 62.753 63.100 -0.031 0.000 0.781 403 P CB 1.938 33.622 31.700 -0.026 0.000 0.903 404 V N 2.447 122.349 119.914 -0.020 0.000 2.882 404 V HA 0.085 4.205 4.120 0.000 0.000 0.295 404 V C 1.141 177.229 176.094 -0.009 0.000 1.273 404 V CA -0.102 62.190 62.300 -0.015 0.000 0.949 404 V CB 1.973 33.785 31.823 -0.018 0.000 1.071 404 V HN 0.529 nan 8.190 nan 0.000 0.432 405 S N 2.579 118.276 115.700 -0.005 0.000 2.446 405 S HA 0.095 4.566 4.470 0.000 0.000 0.225 405 S C 0.631 175.230 174.600 -0.000 0.000 1.016 405 S CA 0.510 58.708 58.200 -0.003 0.000 0.943 405 S CB 0.062 63.261 63.200 -0.001 0.000 0.786 405 S HN 0.820 nan 8.310 nan 0.000 0.508 406 E N 1.986 122.186 120.200 0.001 0.000 2.059 406 E HA 0.079 4.429 4.350 0.000 0.000 0.262 406 E C 0.960 177.563 176.600 0.005 0.000 1.230 406 E CA -0.034 56.368 56.400 0.004 0.000 0.951 406 E CB 0.502 30.206 29.700 0.007 0.000 1.038 406 E HN 0.239 nan 8.360 nan 0.000 0.425 407 S N 3.022 118.725 115.700 0.005 0.000 2.443 407 S HA -0.293 4.178 4.470 0.000 0.000 0.246 407 S C 0.658 175.263 174.600 0.008 0.000 1.058 407 S CA 1.415 59.618 58.200 0.005 0.000 1.028 407 S CB 0.057 63.260 63.200 0.005 0.000 0.821 407 S HN 0.566 nan 8.310 nan 0.000 0.484 408 A N -0.678 122.150 122.820 0.013 0.000 2.498 408 A HA 0.766 5.086 4.320 0.000 0.000 0.298 408 A C -1.213 176.390 177.584 0.032 0.000 1.075 408 A CA -0.520 51.530 52.037 0.020 0.000 0.714 408 A CB 2.214 21.228 19.000 0.024 0.000 1.299 408 A HN 0.398 nan 8.150 nan 0.000 0.407 409 V N 1.373 121.310 119.914 0.039 0.000 2.686 409 V HA 0.538 4.658 4.120 0.000 0.000 0.306 409 V C -1.589 174.559 176.094 0.089 0.000 1.065 409 V CA -0.400 61.929 62.300 0.049 0.000 0.894 409 V CB 1.809 33.635 31.823 0.004 0.000 1.004 409 V HN 0.879 nan 8.190 nan 0.000 0.424 410 F N 6.868 126.797 119.950 -0.035 0.000 2.404 410 F HA 0.704 5.231 4.527 0.000 0.000 0.354 410 F C -0.372 175.398 175.800 -0.050 0.000 1.122 410 F CA -0.516 57.460 58.000 -0.040 0.000 1.080 410 F CB 0.884 39.863 39.000 -0.035 0.000 1.131 410 F HN 0.339 nan 8.300 nan 0.000 0.471 411 I N 6.634 126.783 120.570 -0.702 0.000 2.378 411 I HA 0.344 4.514 4.170 0.000 0.000 0.291 411 I C -0.717 174.936 176.117 -0.774 0.000 0.992 411 I CA -0.778 60.199 61.300 -0.538 0.000 1.154 411 I CB 1.703 39.505 38.000 -0.329 0.000 1.315 411 I HN 0.515 nan 8.210 nan 0.000 0.448 412 K N 7.444 127.541 120.400 -0.505 0.000 2.450 412 K HA 0.497 4.817 4.320 0.000 0.000 0.257 412 K C -1.017 175.427 176.600 -0.261 0.000 0.953 412 K CA -0.716 55.347 56.287 -0.374 0.000 0.844 412 K CB 1.552 33.958 32.500 -0.158 0.000 1.103 412 K HN 0.602 nan 8.250 nan 0.000 0.429 413 R N 3.540 123.887 120.500 -0.255 0.000 2.514 413 R HA 0.256 4.596 4.340 0.000 0.000 0.301 413 R C -1.011 175.151 176.300 -0.230 0.000 0.962 413 R CA -0.437 55.520 56.100 -0.238 0.000 0.882 413 R CB 1.422 31.598 30.300 -0.206 0.000 1.143 413 R HN 0.654 nan 8.270 nan 0.000 0.452 414 Q N 4.249 123.887 119.800 -0.271 0.000 2.353 414 Q HA 0.440 4.781 4.340 0.000 0.000 0.268 414 Q C -0.904 175.053 176.000 -0.072 0.000 1.045 414 Q CA -0.871 54.823 55.803 -0.182 0.000 0.811 414 Q CB 2.710 31.327 28.738 -0.201 0.000 1.305 414 Q HN 0.634 nan 8.270 nan 0.000 0.447 415 I N -0.157 120.490 120.570 0.128 0.000 2.647 415 I HA 0.767 4.937 4.170 0.000 0.000 0.295 415 I C -1.298 175.004 176.117 0.309 0.000 1.078 415 I CA -1.017 60.427 61.300 0.241 0.000 1.048 415 I CB 2.111 40.227 38.000 0.194 0.000 1.239 415 I HN 0.407 nan 8.210 nan 0.000 0.421 416 V N 5.714 125.808 119.914 0.300 0.000 2.638 416 V HA 0.809 4.930 4.120 0.000 0.000 0.306 416 V C -1.288 174.902 176.094 0.159 0.000 1.052 416 V CA 0.146 62.541 62.300 0.158 0.000 0.885 416 V CB 1.498 33.278 31.823 -0.072 0.000 0.999 416 V HN 1.208 nan 8.190 nan 0.000 0.424 417 N N 3.511 122.291 118.700 0.135 0.000 3.667 417 N HA 0.398 5.138 4.740 0.000 0.000 0.347 417 N C 0.409 175.959 175.510 0.066 0.000 1.550 417 N CA -0.145 52.969 53.050 0.107 0.000 0.731 417 N CB 0.263 38.821 38.487 0.119 0.000 2.741 417 N HN 0.369 nan 8.380 nan 0.000 0.555 418 E N -0.299 119.926 120.200 0.042 0.000 2.216 418 E HA -0.097 4.253 4.350 0.000 0.000 0.192 418 E C 1.276 177.853 176.600 -0.039 0.000 0.988 418 E CA 0.895 57.315 56.400 0.033 0.000 0.834 418 E CB 0.088 29.810 29.700 0.036 0.000 0.772 418 E HN 0.700 nan 8.360 nan 0.000 0.479 419 Q N -0.864 118.850 119.800 -0.142 0.000 2.134 419 Q HA -0.002 4.338 4.340 0.000 0.000 0.195 419 Q C -0.002 175.781 176.000 -0.361 0.000 0.958 419 Q CA 0.472 56.056 55.803 -0.366 0.000 0.840 419 Q CB 0.387 28.720 28.738 -0.675 0.000 0.918 419 Q HN 0.158 nan 8.270 nan 0.000 0.467 420 Y N -1.286 119.021 120.300 0.012 0.000 2.487 420 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 420 Y C 0.882 176.784 175.900 0.004 0.000 1.076 420 Y CA -0.609 57.502 58.100 0.017 0.000 1.115 420 Y CB 2.140 40.633 38.460 0.054 0.000 1.235 420 Y HN 0.284 nan 8.280 nan 0.000 0.468 421 G N 2.067 110.967 108.800 0.168 0.000 2.225 421 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 421 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 421 G C -0.382 174.491 174.900 -0.044 0.000 1.024 421 G CA 0.444 45.522 45.100 -0.036 0.000 0.784 421 G HN 0.765 nan 8.290 nan 0.000 0.507 422 N N -0.593 118.133 118.700 0.043 0.000 2.617 422 N HA 0.573 5.313 4.740 0.000 0.000 0.263 422 N C 1.244 176.788 175.510 0.057 0.000 1.074 422 N CA 0.096 53.174 53.050 0.047 0.000 0.841 422 N CB 0.478 39.005 38.487 0.066 0.000 1.221 422 N HN 0.268 nan 8.380 nan 0.000 0.529 423 A N 2.623 125.469 122.820 0.044 0.000 2.014 423 A HA -0.093 4.227 4.320 0.000 0.000 0.218 423 A C 1.732 179.304 177.584 -0.019 0.000 1.163 423 A CA 0.408 52.502 52.037 0.095 0.000 0.652 423 A CB -0.558 18.604 19.000 0.269 0.000 0.808 423 A HN 0.894 nan 8.150 nan 0.000 0.449 424 W N 1.122 122.092 121.300 -0.550 0.000 2.335 424 W HA -0.203 4.457 4.660 0.000 0.000 0.311 424 W C 2.364 178.873 176.519 -0.017 0.000 1.213 424 W CA 2.050 59.071 57.345 -0.539 0.000 1.274 424 W CB -0.240 28.877 29.460 -0.571 0.000 1.148 424 W HN 0.326 nan 8.180 nan 0.000 0.498 425 R N -0.021 120.464 120.500 -0.024 0.000 2.083 425 R HA -0.190 4.150 4.340 0.000 0.000 0.237 425 R C 1.825 178.044 176.300 -0.136 0.000 1.137 425 R CA 2.465 58.464 56.100 -0.169 0.000 0.951 425 R CB -0.821 29.450 30.300 -0.048 0.000 0.851 425 R HN 0.197 nan 8.270 nan 0.000 0.434 426 V N -0.170 119.735 119.914 -0.014 0.000 2.548 426 V HA -0.192 3.929 4.120 0.000 0.000 0.249 426 V C 1.881 178.016 176.094 0.069 0.000 1.055 426 V CA 1.566 63.877 62.300 0.019 0.000 1.065 426 V CB -0.687 31.174 31.823 0.065 0.000 0.681 426 V HN 0.558 nan 8.190 nan 0.000 0.462 427 W N 1.682 122.948 121.300 -0.057 0.000 2.374 427 W HA -0.200 4.461 4.660 0.000 0.000 0.288 427 W C 2.227 178.687 176.519 -0.097 0.000 1.218 427 W CA 1.702 59.048 57.345 0.001 0.000 1.245 427 W CB -0.085 29.491 29.460 0.192 0.000 1.126 427 W HN 0.111 nan 8.180 nan 0.000 0.545 428 K N 0.048 120.240 120.400 -0.346 0.000 2.057 428 K HA -0.210 4.110 4.320 0.000 0.000 0.207 428 K C 2.135 178.517 176.600 -0.362 0.000 1.049 428 K CA 2.066 58.029 56.287 -0.539 0.000 0.931 428 K CB -0.526 31.664 32.500 -0.517 0.000 0.714 428 K HN 0.258 nan 8.250 nan 0.000 0.440 429 Q N -0.040 119.620 119.800 -0.235 0.000 2.181 429 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 429 Q C 1.907 177.818 176.000 -0.149 0.000 0.980 429 Q CA 1.316 57.022 55.803 -0.161 0.000 0.862 429 Q CB -0.095 28.581 28.738 -0.104 0.000 0.905 429 Q HN 0.382 nan 8.270 nan 0.000 0.429 430 M N -1.420 118.082 119.600 -0.164 0.000 2.492 430 M HA 0.039 4.519 4.480 0.000 0.000 0.262 430 M C 0.801 176.992 176.300 -0.182 0.000 1.090 430 M CA 0.951 56.173 55.300 -0.130 0.000 1.110 430 M CB 0.616 33.175 32.600 -0.069 0.000 1.407 430 M HN 0.422 nan 8.290 nan 0.000 0.470 431 G N 1.060 109.686 108.800 -0.289 0.000 2.141 431 G HA2 -0.210 3.750 3.960 0.000 0.000 0.164 431 G HA3 -0.210 3.750 3.960 0.000 0.000 0.164 431 G C -0.036 174.615 174.900 -0.415 0.000 1.009 431 G CA -0.331 44.597 45.100 -0.286 0.000 0.677 431 G HN 0.431 nan 8.290 nan 0.000 0.508 432 R N -1.442 118.584 120.500 -0.790 0.000 3.188 432 R HA -0.152 4.188 4.340 0.000 0.000 0.247 432 R C -2.161 173.910 176.300 -0.382 0.000 0.918 432 R CA 0.800 56.178 56.100 -1.204 0.000 0.629 432 R CB -1.629 28.071 30.300 -0.999 0.000 1.087 432 R HN 0.514 nan 8.270 nan 0.000 0.462 433 P HA -0.033 nan 4.420 nan 0.000 0.267 433 P C 0.252 177.624 177.300 0.121 0.000 1.209 433 P CA 0.238 63.349 63.100 0.018 0.000 0.763 433 P CB 0.613 32.349 31.700 0.060 0.000 0.816 434 R N 1.993 122.383 120.500 -0.183 0.000 2.073 434 R HA 0.012 4.352 4.340 0.000 0.000 0.229 434 R C 0.284 176.151 176.300 -0.721 0.000 1.120 434 R CA 1.356 57.086 56.100 -0.617 0.000 0.967 434 R CB -0.208 29.277 30.300 -1.360 0.000 0.862 434 R HN 0.445 nan 8.270 nan 0.000 0.436 435 F N 1.562 121.587 119.950 0.125 0.000 2.531 435 F HA 0.347 4.875 4.527 0.000 0.000 0.333 435 F C -2.059 173.789 175.800 0.079 0.000 1.292 435 F CA -3.185 54.869 58.000 0.091 0.000 1.184 435 F CB 0.256 39.295 39.000 0.066 0.000 1.426 435 F HN -0.146 nan 8.300 nan 0.000 0.559 436 P HA 0.191 nan 4.420 nan 0.000 0.272 436 P C 0.200 177.540 177.300 0.067 0.000 1.230 436 P CA -0.205 62.949 63.100 0.091 0.000 0.788 436 P CB 1.005 32.737 31.700 0.054 0.000 0.949 437 S N 0.956 116.687 115.700 0.052 0.000 2.596 437 S HA 0.134 4.605 4.470 0.000 0.000 0.260 437 S C 1.372 175.979 174.600 0.013 0.000 1.336 437 S CA -0.370 57.856 58.200 0.043 0.000 0.993 437 S CB 0.560 63.783 63.200 0.039 0.000 0.923 437 S HN 0.343 nan 8.310 nan 0.000 0.567 438 R N 0.550 121.068 120.500 0.030 0.000 2.103 438 R HA -0.141 4.199 4.340 0.000 0.000 0.242 438 R C 2.515 178.820 176.300 0.008 0.000 1.142 438 R CA 2.175 58.290 56.100 0.025 0.000 0.960 438 R CB -0.464 29.861 30.300 0.042 0.000 0.858 438 R HN 0.715 nan 8.270 nan 0.000 0.439 439 Q N -0.819 118.990 119.800 0.016 0.000 2.137 439 Q HA 0.062 4.403 4.340 0.000 0.000 0.198 439 Q C 1.956 177.965 176.000 0.015 0.000 0.960 439 Q CA 1.483 57.297 55.803 0.018 0.000 0.847 439 Q CB -0.103 28.648 28.738 0.022 0.000 0.915 439 Q HN 0.357 nan 8.270 nan 0.000 0.448 440 A N 0.031 122.859 122.820 0.012 0.000 1.969 440 A HA -0.099 4.222 4.320 0.000 0.000 0.218 440 A C 2.245 179.833 177.584 0.007 0.000 1.169 440 A CA 1.191 53.241 52.037 0.022 0.000 0.635 440 A CB -0.614 18.407 19.000 0.035 0.000 0.810 440 A HN 0.225 nan 8.150 nan 0.000 0.445 441 V N 0.031 119.913 119.914 -0.053 0.000 2.358 441 V HA -0.164 3.956 4.120 0.000 0.000 0.246 441 V C 2.577 178.651 176.094 -0.034 0.000 1.047 441 V CA 2.044 64.273 62.300 -0.119 0.000 1.035 441 V CB -0.562 31.074 31.823 -0.312 0.000 0.658 441 V HN 0.465 nan 8.190 nan 0.000 0.452 442 E N -0.054 120.143 120.200 -0.004 0.000 2.106 442 E HA -0.153 4.197 4.350 0.000 0.000 0.192 442 E C 2.363 178.986 176.600 0.038 0.000 0.984 442 E CA 1.601 58.015 56.400 0.023 0.000 0.806 442 E CB -0.646 29.071 29.700 0.029 0.000 0.750 442 E HN 0.522 nan 8.360 nan 0.000 0.458 443 T N 1.461 116.038 114.554 0.039 0.000 2.788 443 T HA -0.061 4.289 4.350 0.000 0.000 0.268 443 T C 2.003 176.747 174.700 0.074 0.000 1.044 443 T CA 0.699 62.832 62.100 0.054 0.000 1.139 443 T CB -0.137 68.760 68.868 0.049 0.000 0.867 443 T HN 0.093 nan 8.240 nan 0.000 0.454 444 L N 0.481 121.752 121.223 0.081 0.000 2.093 444 L HA -0.027 4.313 4.340 0.000 0.000 0.208 444 L C 2.820 179.757 176.870 0.111 0.000 1.085 444 L CA 1.204 56.118 54.840 0.123 0.000 0.755 444 L CB -0.471 41.681 42.059 0.155 0.000 0.904 444 L HN 0.165 nan 8.230 nan 0.000 0.435 445 R N 0.211 120.755 120.500 0.073 0.000 2.115 445 R HA -0.181 4.159 4.340 0.000 0.000 0.230 445 R C 2.206 178.555 176.300 0.082 0.000 1.111 445 R CA 1.386 57.526 56.100 0.067 0.000 0.976 445 R CB -0.009 30.317 30.300 0.043 0.000 0.870 445 R HN 0.464 nan 8.270 nan 0.000 0.445 446 Q N -0.478 119.370 119.800 0.080 0.000 2.083 446 Q HA -0.080 4.261 4.340 0.000 0.000 0.198 446 Q C 2.118 178.181 176.000 0.105 0.000 0.969 446 Q CA 1.293 57.148 55.803 0.087 0.000 0.838 446 Q CB 0.087 28.869 28.738 0.075 0.000 0.900 446 Q HN 0.160 nan 8.270 nan 0.000 0.436 447 V N 0.767 120.746 119.914 0.108 0.000 2.626 447 V HA -0.174 3.946 4.120 0.000 0.000 0.252 447 V C 1.978 178.150 176.094 0.130 0.000 1.067 447 V CA 1.576 63.948 62.300 0.121 0.000 1.081 447 V CB -0.395 31.494 31.823 0.110 0.000 0.686 447 V HN 0.393 nan 8.190 nan 0.000 0.468 448 A N -1.113 121.788 122.820 0.135 0.000 2.119 448 A HA -0.032 4.289 4.320 0.000 0.000 0.217 448 A C 1.198 178.900 177.584 0.197 0.000 1.153 448 A CA 0.418 52.549 52.037 0.157 0.000 0.692 448 A CB -0.231 18.874 19.000 0.174 0.000 0.799 448 A HN 0.552 nan 8.150 nan 0.000 0.458 449 Q N 0.532 120.447 119.800 0.193 0.000 2.364 449 Q HA 0.248 4.588 4.340 0.000 0.000 0.267 449 Q C -2.461 173.638 176.000 0.166 0.000 0.999 449 Q CA -2.176 53.769 55.803 0.236 0.000 0.886 449 Q CB -0.406 28.438 28.738 0.177 0.000 1.243 449 Q HN 0.209 nan 8.270 nan 0.000 0.415 450 P HA -0.064 nan 4.420 nan 0.000 0.268 450 P C -0.375 177.011 177.300 0.143 0.000 1.208 450 P CA 0.191 63.393 63.100 0.171 0.000 0.777 450 P CB 0.368 32.278 31.700 0.350 0.000 0.875 451 H N 2.061 121.117 119.070 -0.023 0.000 2.742 451 H HA 0.247 4.803 4.556 0.000 0.000 0.302 451 H C -0.876 174.376 175.328 -0.127 0.000 1.069 451 H CA -0.514 55.397 56.048 -0.228 0.000 1.446 451 H CB 0.489 29.823 29.762 -0.713 0.000 1.462 451 H HN 0.054 nan 8.280 nan 0.000 0.499 452 V N 7.780 127.418 119.914 -0.460 0.000 2.427 452 V HA 0.272 4.392 4.120 0.000 0.000 0.286 452 V C 0.239 176.004 176.094 -0.549 0.000 1.034 452 V CA -0.524 61.548 62.300 -0.379 0.000 0.893 452 V CB 1.276 33.003 31.823 -0.159 0.000 0.982 452 V HN 0.738 nan 8.190 nan 0.000 0.452 453 M N 3.781 123.136 119.600 -0.408 0.000 2.457 453 M HA 0.762 5.242 4.480 0.000 0.000 0.300 453 M C -0.588 175.573 176.300 -0.232 0.000 1.141 453 M CA -0.510 54.615 55.300 -0.293 0.000 0.901 453 M CB 2.381 34.827 32.600 -0.256 0.000 1.687 453 M HN 0.626 nan 8.290 nan 0.000 0.449 454 T N -0.892 113.547 114.554 -0.192 0.000 2.907 454 T HA 0.860 5.210 4.350 0.000 0.000 0.292 454 T C -0.980 173.584 174.700 -0.227 0.000 1.043 454 T CA -0.744 61.187 62.100 -0.281 0.000 1.003 454 T CB 2.589 71.358 68.868 -0.166 0.000 1.084 454 T HN 0.923 nan 8.240 nan 0.000 0.483 455 E N 0.734 120.734 120.200 -0.333 0.000 2.412 455 E HA 0.443 4.793 4.350 0.000 0.000 0.279 455 E C -1.411 175.101 176.600 -0.147 0.000 0.984 455 E CA -1.115 55.183 56.400 -0.171 0.000 0.788 455 E CB 1.819 31.441 29.700 -0.129 0.000 1.277 455 E HN 0.714 nan 8.360 nan 0.000 0.455 456 Q N 1.434 121.225 119.800 -0.014 0.000 2.274 456 Q HA 0.462 4.802 4.340 0.000 0.000 0.260 456 Q C -1.194 174.804 176.000 -0.003 0.000 0.974 456 Q CA -0.894 54.929 55.803 0.033 0.000 0.876 456 Q CB 1.689 30.480 28.738 0.089 0.000 1.297 456 Q HN 0.553 nan 8.270 nan 0.000 0.446 457 R N 2.542 123.039 120.500 -0.004 0.000 2.538 457 R HA 0.397 4.738 4.340 0.000 0.000 0.292 457 R C -1.344 174.956 176.300 -0.000 0.000 1.008 457 R CA -0.538 55.556 56.100 -0.011 0.000 0.896 457 R CB 1.337 31.619 30.300 -0.030 0.000 1.187 457 R HN 0.608 nan 8.270 nan 0.000 0.440 458 R N 2.125 122.626 120.500 0.002 0.000 2.390 458 R HA 0.416 4.756 4.340 0.000 0.000 0.291 458 R C -0.306 175.994 176.300 0.000 0.000 1.070 458 R CA -0.014 56.088 56.100 0.003 0.000 1.014 458 R CB 1.496 31.798 30.300 0.004 0.000 1.007 458 R HN 0.695 nan 8.270 nan 0.000 0.466 459 A N 1.818 124.638 122.820 0.000 0.000 2.407 459 A HA 0.278 4.598 4.320 0.000 0.000 0.248 459 A C -0.033 177.550 177.584 -0.001 0.000 1.082 459 A CA -0.188 51.847 52.037 -0.002 0.000 0.785 459 A CB 0.398 19.396 19.000 -0.003 0.000 1.020 459 A HN 0.742 nan 8.150 nan 0.000 0.489 460 T N -1.016 113.538 114.554 -0.001 0.000 2.824 460 T HA 0.536 4.886 4.350 0.000 0.000 0.282 460 T C -0.532 174.166 174.700 -0.003 0.000 0.993 460 T CA -0.155 61.944 62.100 -0.002 0.000 0.967 460 T CB 0.819 69.685 68.868 -0.003 0.000 0.960 460 T HN 0.700 nan 8.240 nan 0.000 0.441 461 D N 1.956 122.354 120.400 -0.005 0.000 2.686 461 D HA -0.072 4.568 4.640 0.000 0.000 0.235 461 D C 1.210 177.507 176.300 -0.006 0.000 1.160 461 D CA 1.552 55.548 54.000 -0.005 0.000 0.645 461 D CB -1.501 39.294 40.800 -0.007 0.000 1.039 461 D HN 1.529 nan 8.370 nan 0.000 0.423 462 G N -1.558 107.239 108.800 -0.005 0.000 2.225 462 G HA2 -0.137 3.823 3.960 0.000 0.000 0.267 462 G HA3 -0.137 3.823 3.960 0.000 0.000 0.267 462 G C 0.167 175.061 174.900 -0.010 0.000 1.024 462 G CA 0.198 45.294 45.100 -0.007 0.000 0.784 462 G HN 0.917 nan 8.290 nan 0.000 0.507 463 V N -0.587 119.322 119.914 -0.009 0.000 2.969 463 V HA 0.723 4.843 4.120 0.000 0.000 0.304 463 V C -0.774 175.317 176.094 -0.005 0.000 1.192 463 V CA -0.970 61.323 62.300 -0.011 0.000 0.962 463 V CB 2.074 33.892 31.823 -0.009 0.000 1.045 463 V HN 0.311 nan 8.190 nan 0.000 0.428 464 I N 4.747 125.308 120.570 -0.015 0.000 2.493 464 I HA 0.512 4.682 4.170 0.000 0.000 0.298 464 I C -0.479 175.638 176.117 -0.001 0.000 0.998 464 I CA -0.364 60.929 61.300 -0.011 0.000 1.137 464 I CB 1.707 39.684 38.000 -0.038 0.000 1.310 464 I HN 0.648 nan 8.210 nan 0.000 0.445 465 H N 7.050 126.087 119.070 -0.054 0.000 2.481 465 H HA 0.493 5.049 4.556 0.000 0.000 0.333 465 H C -1.579 173.711 175.328 -0.065 0.000 1.066 465 H CA -0.594 55.418 56.048 -0.061 0.000 1.209 465 H CB 1.399 31.128 29.762 -0.055 0.000 1.445 465 H HN 0.446 nan 8.280 nan 0.000 0.488 466 L N 4.030 124.865 121.223 -0.646 0.000 2.287 466 L HA 0.212 4.552 4.340 0.000 0.000 0.287 466 L C 0.128 176.704 176.870 -0.490 0.000 1.022 466 L CA -0.430 54.168 54.840 -0.403 0.000 0.814 466 L CB 1.549 43.428 42.059 -0.299 0.000 1.217 466 L HN 0.493 nan 8.230 nan 0.000 0.420 467 S N 4.708 120.346 115.700 -0.104 0.000 2.438 467 S HA 0.613 5.083 4.470 0.000 0.000 0.293 467 S C -0.323 174.251 174.600 -0.043 0.000 1.141 467 S CA -0.373 57.838 58.200 0.019 0.000 1.080 467 S CB 0.437 63.712 63.200 0.125 0.000 0.978 467 S HN 0.330 nan 8.310 nan 0.000 0.479 468 I N 3.907 124.442 120.570 -0.058 0.000 2.410 468 I HA 0.356 4.526 4.170 0.000 0.000 0.286 468 I C -0.798 175.299 176.117 -0.032 0.000 1.009 468 I CA -0.834 60.430 61.300 -0.060 0.000 1.111 468 I CB 1.810 39.754 38.000 -0.094 0.000 1.262 468 I HN 0.207 nan 8.210 nan 0.000 0.443 469 V N 7.337 127.244 119.914 -0.012 0.000 2.350 469 V HA 0.394 4.514 4.120 0.000 0.000 0.276 469 V C 0.094 176.198 176.094 0.016 0.000 1.028 469 V CA -0.456 61.846 62.300 0.003 0.000 0.860 469 V CB 1.207 33.038 31.823 0.014 0.000 0.990 469 V HN 0.470 nan 8.190 nan 0.000 0.453 470 L N 5.011 126.242 121.223 0.014 0.000 2.296 470 L HA 0.593 4.933 4.340 0.000 0.000 0.286 470 L C 0.756 177.652 176.870 0.042 0.000 1.023 470 L CA -0.229 54.632 54.840 0.036 0.000 0.812 470 L CB 1.700 43.776 42.059 0.027 0.000 1.223 470 L HN 0.754 nan 8.230 nan 0.000 0.421 471 S N 2.051 117.787 115.700 0.059 0.000 2.632 471 S HA 0.262 4.732 4.470 0.000 0.000 0.267 471 S C -0.041 174.594 174.600 0.057 0.000 1.193 471 S CA -0.810 57.421 58.200 0.050 0.000 1.003 471 S CB 0.864 64.092 63.200 0.047 0.000 1.073 471 S HN 0.607 nan 8.310 nan 0.000 0.553 472 K N 0.890 121.320 120.400 0.049 0.000 2.447 472 K HA -0.011 4.310 4.320 0.000 0.000 0.281 472 K C -0.345 176.301 176.600 0.076 0.000 1.031 472 K CA 0.306 56.627 56.287 0.057 0.000 1.019 472 K CB -0.379 32.148 32.500 0.046 0.000 0.918 472 K HN 0.620 nan 8.250 nan 0.000 0.476 473 N N 2.058 120.815 118.700 0.094 0.000 2.725 473 N HA -0.219 4.521 4.740 0.000 0.000 0.249 473 N C -0.706 174.884 175.510 0.133 0.000 1.103 473 N CA 1.096 54.216 53.050 0.117 0.000 0.707 473 N CB -0.954 37.591 38.487 0.097 0.000 1.043 473 N HN 0.767 nan 8.380 nan 0.000 0.553 474 E N 0.246 120.531 120.200 0.141 0.000 2.373 474 E HA 0.342 4.692 4.350 0.000 0.000 0.267 474 E C -0.542 176.196 176.600 0.229 0.000 1.032 474 E CA -0.329 56.171 56.400 0.166 0.000 0.889 474 E CB 0.819 30.604 29.700 0.143 0.000 0.984 474 E HN 0.043 nan 8.360 nan 0.000 0.425 475 V N 3.703 123.774 119.914 0.261 0.000 2.531 475 V HA 0.411 4.531 4.120 0.000 0.000 0.301 475 V C -0.224 176.132 176.094 0.437 0.000 1.034 475 V CA -0.683 61.831 62.300 0.357 0.000 0.865 475 V CB 1.838 33.855 31.823 0.324 0.000 0.995 475 V HN 0.754 nan 8.190 nan 0.000 0.424 476 T N 5.415 120.167 114.554 0.331 0.000 2.916 476 T HA 0.538 4.888 4.350 0.000 0.000 0.298 476 T C -1.311 173.287 174.700 -0.170 0.000 1.031 476 T CA -0.373 61.788 62.100 0.103 0.000 0.993 476 T CB 1.322 70.212 68.868 0.036 0.000 1.045 476 T HN 0.567 nan 8.240 nan 0.000 0.454 477 L N 6.159 126.963 121.223 -0.699 0.000 2.289 477 L HA 0.662 5.002 4.340 0.000 0.000 0.285 477 L C -1.053 175.567 176.870 -0.416 0.000 1.049 477 L CA -0.780 53.668 54.840 -0.653 0.000 0.804 477 L CB 0.857 42.268 42.059 -1.080 0.000 1.195 477 L HN 0.701 nan 8.230 nan 0.000 0.428 478 I N 4.480 124.877 120.570 -0.289 0.000 2.439 478 I HA 0.285 4.455 4.170 0.000 0.000 0.285 478 I C -0.630 175.369 176.117 -0.197 0.000 1.021 478 I CA -0.445 60.716 61.300 -0.231 0.000 1.091 478 I CB 2.023 39.906 38.000 -0.195 0.000 1.242 478 I HN 0.572 nan 8.210 nan 0.000 0.439 479 E N 6.831 126.925 120.200 -0.177 0.000 2.166 479 E HA 0.597 4.947 4.350 0.000 0.000 0.275 479 E C -0.992 175.541 176.600 -0.111 0.000 0.941 479 E CA -0.578 55.750 56.400 -0.120 0.000 0.784 479 E CB 2.591 32.244 29.700 -0.079 0.000 1.115 479 E HN 0.431 nan 8.360 nan 0.000 0.399 480 I N 2.711 123.234 120.570 -0.077 0.000 2.411 480 I HA 0.258 4.428 4.170 0.000 0.000 0.284 480 I C -0.272 175.843 176.117 -0.004 0.000 1.012 480 I CA -0.301 60.963 61.300 -0.061 0.000 1.119 480 I CB 1.395 39.349 38.000 -0.077 0.000 1.261 480 I HN 0.431 nan 8.210 nan 0.000 0.448 481 E N 4.405 124.639 120.200 0.056 0.000 2.221 481 E HA 0.292 4.642 4.350 0.000 0.000 0.268 481 E C -0.737 175.910 176.600 0.079 0.000 0.933 481 E CA -0.814 55.633 56.400 0.079 0.000 0.809 481 E CB 1.860 31.638 29.700 0.129 0.000 1.190 481 E HN 0.492 nan 8.360 nan 0.000 0.406 482 Q N 1.748 121.577 119.800 0.047 0.000 2.330 482 Q HA 0.097 4.437 4.340 0.000 0.000 0.279 482 Q C -1.073 174.953 176.000 0.043 0.000 1.024 482 Q CA -0.182 55.643 55.803 0.036 0.000 0.900 482 Q CB 0.676 29.425 28.738 0.019 0.000 1.221 482 Q HN 0.243 nan 8.270 nan 0.000 0.396 483 V N 6.073 126.014 119.914 0.044 0.000 2.364 483 V HA 0.257 4.377 4.120 0.000 0.000 0.272 483 V C 0.038 176.140 176.094 0.013 0.000 1.036 483 V CA -0.343 61.975 62.300 0.029 0.000 0.880 483 V CB 0.893 32.743 31.823 0.044 0.000 0.991 483 V HN 0.764 nan 8.190 nan 0.000 0.460 484 R N 3.016 123.517 120.500 0.002 0.000 2.391 484 R HA 0.232 4.572 4.340 0.000 0.000 0.310 484 R C -0.468 175.835 176.300 0.006 0.000 1.174 484 R CA -0.619 55.483 56.100 0.003 0.000 1.118 484 R CB 0.355 30.654 30.300 -0.001 0.000 1.134 484 R HN 0.621 nan 8.270 nan 0.000 0.524 485 D N 2.192 122.599 120.400 0.012 0.000 2.401 485 D HA -0.033 4.607 4.640 0.000 0.000 0.254 485 D C 0.359 176.683 176.300 0.040 0.000 1.192 485 D CA 0.419 54.429 54.000 0.017 0.000 0.885 485 D CB 0.835 41.644 40.800 0.014 0.000 1.147 485 D HN 0.443 nan 8.370 nan 0.000 0.478 486 E N 1.480 121.724 120.200 0.074 0.000 2.481 486 E HA 0.009 4.359 4.350 0.000 0.000 0.198 486 E C 1.352 178.106 176.600 0.256 0.000 1.027 486 E CA -0.016 56.467 56.400 0.139 0.000 0.900 486 E CB 0.440 30.237 29.700 0.162 0.000 0.993 486 E HN 0.450 nan 8.360 nan 0.000 0.482 487 T N 0.863 115.506 114.554 0.149 0.000 2.685 487 T HA -0.232 4.118 4.350 0.000 0.000 0.268 487 T C 2.110 176.929 174.700 0.197 0.000 1.034 487 T CA 1.917 64.081 62.100 0.106 0.000 1.149 487 T CB -0.260 68.597 68.868 -0.018 0.000 0.860 487 T HN 0.306 nan 8.240 nan 0.000 0.449 488 S N 1.445 117.220 115.700 0.124 0.000 2.474 488 S HA -0.122 4.348 4.470 0.000 0.000 0.235 488 S C 2.181 176.837 174.600 0.093 0.000 0.997 488 S CA 1.431 59.685 58.200 0.090 0.000 0.949 488 S CB -0.952 62.278 63.200 0.049 0.000 0.766 488 S HN 0.740 nan 8.310 nan 0.000 0.517 489 T N -1.808 112.808 114.554 0.103 0.000 2.962 489 T HA -0.024 4.326 4.350 0.000 0.000 0.270 489 T C 0.341 175.029 174.700 -0.019 0.000 1.088 489 T CA 0.349 62.448 62.100 -0.001 0.000 1.127 489 T CB -0.870 67.933 68.868 -0.109 0.000 0.883 489 T HN 0.472 nan 8.240 nan 0.000 0.493 490 Y N 2.643 122.935 120.300 -0.013 0.000 2.636 490 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 490 Y C 0.164 176.058 175.900 -0.010 0.000 1.286 490 Y CA -1.408 56.684 58.100 -0.013 0.000 1.688 490 Y CB -0.548 37.902 38.460 -0.017 0.000 1.662 490 Y HN -0.038 nan 8.280 nan 0.000 0.465 491 V N 1.911 121.883 119.914 0.096 0.000 2.521 491 V HA 0.348 4.468 4.120 0.000 0.000 0.286 491 V C 1.160 177.288 176.094 0.056 0.000 1.034 491 V CA 0.850 63.186 62.300 0.061 0.000 1.045 491 V CB 0.498 32.338 31.823 0.029 0.000 0.974 491 V HN 0.991 nan 8.190 nan 0.000 0.480 492 G N 3.995 112.824 108.800 0.047 0.000 2.194 492 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 492 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 492 G C 0.114 175.036 174.900 0.037 0.000 0.987 492 G CA 0.082 45.204 45.100 0.037 0.000 0.635 492 G HN 0.778 nan 8.290 nan 0.000 0.520 493 L N 1.362 122.615 121.223 0.051 0.000 2.513 493 L HA 0.542 4.883 4.340 0.000 0.000 0.272 493 L C -0.723 176.148 176.870 0.002 0.000 1.187 493 L CA 0.216 55.073 54.840 0.028 0.000 0.895 493 L CB 0.701 42.771 42.059 0.018 0.000 1.147 493 L HN 0.137 nan 8.230 nan 0.000 0.483 494 D N 3.299 123.698 120.400 -0.002 0.000 2.478 494 D HA 0.131 4.771 4.640 0.000 0.000 0.240 494 D C 0.078 176.377 176.300 -0.002 0.000 1.364 494 D CA -0.413 53.586 54.000 -0.001 0.000 0.987 494 D CB 1.346 42.153 40.800 0.011 0.000 1.328 494 D HN 0.549 nan 8.370 nan 0.000 0.584 495 D N 2.037 122.428 120.400 -0.014 0.000 2.178 495 D HA -0.067 4.573 4.640 0.000 0.000 0.201 495 D C 1.998 178.335 176.300 0.061 0.000 0.980 495 D CA 0.978 54.973 54.000 -0.009 0.000 0.842 495 D CB 0.066 40.844 40.800 -0.036 0.000 0.948 495 D HN 0.641 nan 8.370 nan 0.000 0.472 496 G N 0.699 109.533 108.800 0.056 0.000 2.527 496 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 496 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 496 G C 1.244 176.179 174.900 0.058 0.000 1.117 496 G CA 0.327 45.466 45.100 0.065 0.000 0.759 496 G HN 0.201 nan 8.290 nan 0.000 0.556 497 E N -0.168 120.061 120.200 0.048 0.000 2.476 497 E HA 0.145 4.495 4.350 0.000 0.000 0.191 497 E C 0.311 176.946 176.600 0.058 0.000 1.064 497 E CA -0.028 56.397 56.400 0.043 0.000 0.866 497 E CB 0.417 30.135 29.700 0.029 0.000 0.952 497 E HN 0.449 nan 8.360 nan 0.000 0.492 498 I N 1.340 121.967 120.570 0.095 0.000 2.354 498 I HA 0.074 4.245 4.170 0.000 0.000 0.292 498 I C 0.371 176.604 176.117 0.195 0.000 0.989 498 I CA -0.561 60.826 61.300 0.144 0.000 1.188 498 I CB 1.551 39.645 38.000 0.156 0.000 1.342 498 I HN -0.292 nan 8.210 nan 0.000 0.457 499 T N 4.773 119.406 114.554 0.131 0.000 2.709 499 T HA -0.034 4.316 4.350 0.000 0.000 0.269 499 T C 0.957 175.641 174.700 -0.027 0.000 1.008 499 T CA 1.292 63.427 62.100 0.057 0.000 1.194 499 T CB -0.052 68.841 68.868 0.041 0.000 0.986 499 T HN 1.076 nan 8.240 nan 0.000 0.508 500 S N 1.538 117.164 115.700 -0.124 0.000 2.044 500 S HA -0.182 4.288 4.470 0.000 0.000 0.248 500 S C 0.018 174.346 174.600 -0.453 0.000 1.146 500 S CA 0.293 58.298 58.200 -0.326 0.000 1.370 500 S CB -2.122 60.791 63.200 -0.479 0.000 1.698 500 S HN 0.669 nan 8.310 nan 0.000 0.578 501 Y N 3.036 123.335 120.300 -0.003 0.000 2.403 501 Y HA 0.758 5.308 4.550 0.000 0.000 0.323 501 Y C 1.100 176.997 175.900 -0.005 0.000 1.226 501 Y CA 0.238 58.335 58.100 -0.005 0.000 1.235 501 Y CB 1.763 40.218 38.460 -0.007 0.000 1.248 501 Y HN 0.596 nan 8.280 nan 0.000 0.489 502 S N 0.000 115.798 115.700 0.163 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.254 58.200 0.090 0.000 1.107 502 S CB 0.000 63.228 63.200 0.047 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517