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_D 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 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 V N 1.555 121.451 119.914 -0.029 0.000 2.432 3 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 3 V C 0.453 176.495 176.094 -0.087 0.000 1.046 3 V CA -0.568 61.712 62.300 -0.032 0.000 0.945 3 V CB 1.219 33.044 31.823 0.003 0.000 0.992 3 V HN 0.561 nan 8.190 nan 0.000 0.471 4 V N 5.540 125.356 119.914 -0.164 0.000 2.364 4 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 4 V C 0.347 176.261 176.094 -0.299 0.000 1.036 4 V CA -0.624 61.489 62.300 -0.311 0.000 0.880 4 V CB 1.089 32.622 31.823 -0.483 0.000 0.991 4 V HN 0.818 nan 8.190 nan 0.000 0.460 5 N N 3.934 122.485 118.700 -0.248 0.000 2.437 5 N HA 0.254 4.994 4.740 -0.000 0.000 0.243 5 N C -0.487 174.899 175.510 -0.206 0.000 1.041 5 N CA -0.155 52.794 53.050 -0.168 0.000 0.940 5 N CB 1.928 40.369 38.487 -0.078 0.000 1.133 5 N HN 0.403 nan 8.380 nan 0.000 0.506 6 V N 5.356 125.147 119.914 -0.204 0.000 2.427 6 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 6 V C -1.784 174.280 176.094 -0.049 0.000 1.046 6 V CA -1.323 60.890 62.300 -0.145 0.000 0.970 6 V CB 0.700 32.437 31.823 -0.144 0.000 1.001 6 V HN 0.451 nan 8.190 nan 0.000 0.476 7 P HA 0.096 nan 4.420 nan 0.000 0.269 7 P C 0.868 178.173 177.300 0.009 0.000 1.215 7 P CA -0.048 63.062 63.100 0.017 0.000 0.780 7 P CB 0.593 32.320 31.700 0.044 0.000 0.898 8 S N 0.413 116.115 115.700 0.005 0.000 2.406 8 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 8 S C 0.805 175.412 174.600 0.011 0.000 1.020 8 S CA 0.661 58.863 58.200 0.003 0.000 0.965 8 S CB -0.356 62.844 63.200 0.001 0.000 0.798 8 S HN 0.449 nan 8.310 nan 0.000 0.488 9 N N 0.371 119.081 118.700 0.017 0.000 2.292 9 N HA 0.610 5.350 4.740 -0.000 0.000 0.303 9 N C -1.131 174.396 175.510 0.030 0.000 1.140 9 N CA -0.148 52.915 53.050 0.022 0.000 0.788 9 N CB 2.205 40.703 38.487 0.019 0.000 1.361 9 N HN 0.401 nan 8.380 nan 0.000 0.489 10 G N 0.380 109.200 108.800 0.033 0.000 2.662 10 G HA2 0.305 4.264 3.960 -0.000 0.000 0.302 10 G HA3 0.305 4.264 3.960 -0.000 0.000 0.302 10 G C 0.418 175.341 174.900 0.037 0.000 1.389 10 G CA -0.358 44.765 45.100 0.038 0.000 0.998 10 G HN 0.628 nan 8.290 nan 0.000 0.502 11 R N 0.758 121.279 120.500 0.035 0.000 2.112 11 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 11 R C 0.717 177.041 176.300 0.040 0.000 1.080 11 R CA 0.621 56.741 56.100 0.033 0.000 0.996 11 R CB 0.020 30.337 30.300 0.028 0.000 0.902 11 R HN 0.548 nan 8.270 nan 0.000 0.449 12 E N 1.239 121.466 120.200 0.044 0.000 2.374 12 E HA 0.102 4.451 4.350 -0.000 0.000 0.260 12 E C -0.690 175.958 176.600 0.079 0.000 1.101 12 E CA -0.071 56.362 56.400 0.054 0.000 0.907 12 E CB 0.971 30.701 29.700 0.050 0.000 1.014 12 E HN 0.041 nan 8.360 nan 0.000 0.427 13 K N 1.856 122.311 120.400 0.092 0.000 2.413 13 K HA 0.245 4.565 4.320 -0.000 0.000 0.257 13 K C -0.713 175.994 176.600 0.178 0.000 0.946 13 K CA -0.792 55.568 56.287 0.121 0.000 0.823 13 K CB 0.952 33.501 32.500 0.082 0.000 1.109 13 K HN 0.369 nan 8.250 nan 0.000 0.427 14 F N 4.590 124.586 119.950 0.078 0.000 2.494 14 F HA 0.112 4.638 4.527 -0.000 0.000 0.369 14 F C 0.505 176.406 175.800 0.168 0.000 1.098 14 F CA -0.153 57.916 58.000 0.116 0.000 1.154 14 F CB 0.367 39.434 39.000 0.112 0.000 1.103 14 F HN 0.185 nan 8.300 nan 0.000 0.549 15 K N 5.756 125.964 120.400 -0.320 0.000 2.180 15 K HA 0.108 4.428 4.320 -0.000 0.000 0.251 15 K C 0.685 177.087 176.600 -0.330 0.000 1.014 15 K CA -0.467 55.678 56.287 -0.237 0.000 0.913 15 K CB 0.811 33.247 32.500 -0.107 0.000 1.008 15 K HN 0.644 nan 8.250 nan 0.000 0.490 16 K N 1.697 122.017 120.400 -0.134 0.000 2.437 16 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 16 K C 0.714 177.138 176.600 -0.293 0.000 1.024 16 K CA 0.009 56.182 56.287 -0.190 0.000 1.148 16 K CB 0.019 32.429 32.500 -0.150 0.000 0.860 16 K HN 0.393 nan 8.250 nan 0.000 0.515 17 N N 1.523 120.164 118.700 -0.098 0.000 2.137 17 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 17 N C 1.400 176.847 175.510 -0.105 0.000 1.017 17 N CA 1.275 54.316 53.050 -0.014 0.000 0.859 17 N CB -0.270 38.297 38.487 0.134 0.000 1.002 17 N HN 0.515 nan 8.380 nan 0.000 0.428 18 W N 1.936 123.145 121.300 -0.152 0.000 2.480 18 W HA -0.087 4.573 4.660 -0.000 0.000 0.257 18 W C 0.204 176.604 176.519 -0.200 0.000 1.235 18 W CA 0.803 57.865 57.345 -0.473 0.000 1.218 18 W CB -0.503 28.841 29.460 -0.193 0.000 1.131 18 W HN 0.253 nan 8.180 nan 0.000 0.606 19 K N -1.177 118.709 120.400 -0.857 0.000 2.619 19 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 19 K C 1.037 177.540 176.600 -0.162 0.000 1.090 19 K CA -0.569 55.362 56.287 -0.593 0.000 1.063 19 K CB -1.101 30.475 32.500 -1.540 0.000 0.810 19 K HN -0.097 nan 8.250 nan 0.000 0.506 20 F N 1.463 121.282 119.950 -0.217 0.000 2.126 20 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 20 F C 0.572 176.414 175.800 0.070 0.000 1.096 20 F CA 0.765 58.728 58.000 -0.062 0.000 1.255 20 F CB 0.271 39.220 39.000 -0.084 0.000 0.997 20 F HN 0.311 nan 8.300 nan 0.000 0.479 21 C N 0.010 119.405 119.300 0.158 0.000 3.082 21 C HA 0.704 5.164 4.460 -0.000 0.000 0.324 21 C C -1.011 173.838 174.990 -0.236 0.000 1.210 21 C CA -0.886 58.123 59.018 -0.015 0.000 1.366 21 C CB 0.719 28.519 27.740 0.101 0.000 1.756 21 C HN 0.065 nan 8.230 nan 0.000 0.485 22 V N 3.861 123.440 119.914 -0.558 0.000 2.962 22 V HA 0.930 5.050 4.120 -0.000 0.000 0.313 22 V C 0.439 176.264 176.094 -0.448 0.000 1.099 22 V CA 0.605 62.430 62.300 -0.792 0.000 0.971 22 V CB 2.159 32.923 31.823 -1.764 0.000 1.028 22 V HN 1.308 nan 8.190 nan 0.000 0.430 23 G N 1.559 110.178 108.800 -0.302 0.000 2.477 23 G HA2 0.606 4.565 3.960 -0.000 0.000 0.304 23 G HA3 0.606 4.565 3.960 -0.000 0.000 0.304 23 G C -0.462 174.275 174.900 -0.273 0.000 1.175 23 G CA 0.160 45.160 45.100 -0.166 0.000 0.907 23 G HN 1.039 nan 8.290 nan 0.000 0.509 24 T N -1.393 112.939 114.554 -0.370 0.000 2.843 24 T HA 0.631 4.981 4.350 -0.000 0.000 0.302 24 T C 0.654 175.137 174.700 -0.362 0.000 1.232 24 T CA 0.347 62.347 62.100 -0.167 0.000 1.009 24 T CB 1.116 70.102 68.868 0.197 0.000 1.254 24 T HN 0.987 nan 8.240 nan 0.000 0.504 25 G N 1.365 110.145 108.800 -0.033 0.000 2.683 25 G HA2 0.441 4.401 3.960 -0.000 0.000 0.260 25 G HA3 0.441 4.401 3.960 -0.000 0.000 0.260 25 G C 0.078 174.898 174.900 -0.133 0.000 1.238 25 G CA -0.646 44.416 45.100 -0.064 0.000 0.934 25 G HN 1.050 nan 8.290 nan 0.000 0.534 26 R N -0.729 119.579 120.500 -0.321 0.000 2.694 26 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 26 R C 0.975 177.109 176.300 -0.276 0.000 1.061 26 R CA -0.550 55.347 56.100 -0.337 0.000 1.133 26 R CB 0.464 30.276 30.300 -0.813 0.000 1.020 26 R HN 0.336 nan 8.270 nan 0.000 0.475 27 L N 2.042 123.153 121.223 -0.187 0.000 2.275 27 L HA -0.059 4.280 4.340 -0.000 0.000 0.215 27 L C 2.324 179.020 176.870 -0.291 0.000 1.119 27 L CA 1.556 56.292 54.840 -0.174 0.000 0.790 27 L CB -0.881 41.146 42.059 -0.054 0.000 0.919 27 L HN 1.087 nan 8.230 nan 0.000 0.443 28 G N 0.360 108.983 108.800 -0.295 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 1.641 176.309 174.900 -0.387 0.000 1.127 28 G CA 0.254 45.164 45.100 -0.315 0.000 0.766 28 G HN 0.284 nan 8.290 nan 0.000 0.552 29 L N 0.524 121.502 121.223 -0.409 0.000 2.376 29 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 29 L C 3.156 179.653 176.870 -0.622 0.000 1.133 29 L CA 0.491 55.103 54.840 -0.380 0.000 0.816 29 L CB -0.167 41.748 42.059 -0.241 0.000 0.933 29 L HN 0.279 nan 8.230 nan 0.000 0.449 30 A N 0.117 122.339 122.820 -0.997 0.000 2.125 30 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 30 A C 2.139 179.349 177.584 -0.623 0.000 1.156 30 A CA 1.018 52.199 52.037 -1.427 0.000 0.671 30 A CB -0.514 17.859 19.000 -1.044 0.000 0.794 30 A HN 0.420 nan 8.150 nan 0.000 0.459 31 L N -0.601 120.338 121.223 -0.472 0.000 2.376 31 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 31 L C 1.056 177.799 176.870 -0.211 0.000 1.133 31 L CA 0.224 54.859 54.840 -0.341 0.000 0.816 31 L CB -0.361 41.424 42.059 -0.457 0.000 0.933 31 L HN 0.470 nan 8.230 nan 0.000 0.449 32 Q N 0.319 120.013 119.800 -0.177 0.000 2.373 32 Q HA -0.017 4.323 4.340 -0.000 0.000 0.255 32 Q C 0.919 176.932 176.000 0.021 0.000 0.980 32 Q CA -0.068 55.696 55.803 -0.066 0.000 0.882 32 Q CB 1.203 29.917 28.738 -0.040 0.000 1.249 32 Q HN 0.059 nan 8.270 nan 0.000 0.438 33 K N 1.930 122.345 120.400 0.024 0.000 2.097 33 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 33 K C 1.514 178.175 176.600 0.101 0.000 1.050 33 K CA 1.352 57.673 56.287 0.058 0.000 0.938 33 K CB 0.267 32.791 32.500 0.040 0.000 0.718 33 K HN 0.537 nan 8.250 nan 0.000 0.442 34 E N 0.009 120.256 120.200 0.077 0.000 2.077 34 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 34 E C 1.790 178.461 176.600 0.119 0.000 0.989 34 E CA 1.303 57.752 56.400 0.081 0.000 0.800 34 E CB -0.403 29.275 29.700 -0.038 0.000 0.746 34 E HN 0.363 nan 8.360 nan 0.000 0.452 35 Y N 0.373 120.649 120.300 -0.039 0.000 2.128 35 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 35 Y C 1.890 177.912 175.900 0.203 0.000 1.154 35 Y CA 1.957 60.073 58.100 0.027 0.000 1.149 35 Y CB -0.104 38.373 38.460 0.029 0.000 0.976 35 Y HN 0.048 nan 8.280 nan 0.000 0.505 36 L N -0.349 121.108 121.223 0.390 0.000 2.093 36 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 36 L C 2.021 179.006 176.870 0.192 0.000 1.085 36 L CA 1.235 56.244 54.840 0.281 0.000 0.755 36 L CB -0.628 41.548 42.059 0.194 0.000 0.904 36 L HN 0.219 nan 8.230 nan 0.000 0.435 37 D N -0.677 119.834 120.400 0.185 0.000 2.123 37 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 37 D C 2.103 178.463 176.300 0.101 0.000 0.992 37 D CA 1.347 55.423 54.000 0.126 0.000 0.833 37 D CB -0.281 40.589 40.800 0.116 0.000 0.954 37 D HN 0.449 nan 8.370 nan 0.000 0.455 38 H N 0.018 119.107 119.070 0.032 0.000 2.357 38 H HA 0.003 4.558 4.556 -0.000 0.000 0.301 38 H C 2.402 177.854 175.328 0.206 0.000 1.082 38 H CA 0.382 56.453 56.048 0.038 0.000 1.342 38 H CB 0.047 29.718 29.762 -0.151 0.000 1.389 38 H HN 0.112 nan 8.280 nan 0.000 0.511 39 L N 1.091 122.527 121.223 0.355 0.000 2.093 39 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 39 L C 2.639 179.535 176.870 0.043 0.000 1.085 39 L CA 1.171 56.052 54.840 0.068 0.000 0.755 39 L CB -0.233 41.741 42.059 -0.141 0.000 0.904 39 L HN 0.191 nan 8.230 nan 0.000 0.435 40 K N -0.139 120.303 120.400 0.070 0.000 2.063 40 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 40 K C 2.114 178.747 176.600 0.055 0.000 1.048 40 K CA 1.535 57.849 56.287 0.046 0.000 0.928 40 K CB -0.093 32.434 32.500 0.047 0.000 0.713 40 K HN 0.158 nan 8.250 nan 0.000 0.442 41 L N 0.781 122.046 121.223 0.070 0.000 2.056 41 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 41 L C 1.976 178.972 176.870 0.210 0.000 1.078 41 L CA 1.355 56.255 54.840 0.099 0.000 0.749 41 L CB -0.306 41.761 42.059 0.014 0.000 0.901 41 L HN -0.028 nan 8.230 nan 0.000 0.433 42 V N -0.488 119.568 119.914 0.237 0.000 2.515 42 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 42 V C 2.523 178.670 176.094 0.088 0.000 1.058 42 V CA 1.445 63.898 62.300 0.256 0.000 1.064 42 V CB -0.618 31.396 31.823 0.318 0.000 0.675 42 V HN 0.522 nan 8.190 nan 0.000 0.461 43 Q N -0.447 119.375 119.800 0.037 0.000 2.311 43 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 43 Q C 2.124 178.106 176.000 -0.031 0.000 0.954 43 Q CA 0.901 56.685 55.803 -0.032 0.000 0.885 43 Q CB 0.032 28.734 28.738 -0.060 0.000 0.963 43 Q HN 0.715 nan 8.270 nan 0.000 0.471 44 E N 0.048 120.257 120.200 0.016 0.000 2.170 44 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 44 E C 1.428 178.048 176.600 0.033 0.000 0.981 44 E CA 0.548 56.963 56.400 0.024 0.000 0.830 44 E CB 0.340 30.069 29.700 0.047 0.000 0.775 44 E HN 0.045 nan 8.360 nan 0.000 0.470 45 K N -0.055 120.379 120.400 0.055 0.000 2.354 45 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 45 K C 0.302 176.861 176.600 -0.068 0.000 1.045 45 K CA 0.297 56.611 56.287 0.045 0.000 1.026 45 K CB 1.235 33.838 32.500 0.172 0.000 0.866 45 K HN 0.085 nan 8.250 nan 0.000 0.530 46 I N 0.081 120.566 120.570 -0.140 0.000 2.571 46 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 46 I C -0.259 175.624 176.117 -0.391 0.000 1.134 46 I CA -0.883 60.244 61.300 -0.289 0.000 1.052 46 I CB 2.242 39.946 38.000 -0.493 0.000 1.237 46 I HN -0.128 nan 8.210 nan 0.000 0.435 47 G N 6.080 114.666 108.800 -0.356 0.000 2.639 47 G HA2 0.458 4.418 3.960 -0.000 0.000 0.312 47 G HA3 0.458 4.418 3.960 -0.000 0.000 0.312 47 G C -0.520 174.131 174.900 -0.415 0.000 0.911 47 G CA -0.141 44.774 45.100 -0.309 0.000 1.410 47 G HN 0.365 nan 8.290 nan 0.000 0.469 48 F N 0.748 120.532 119.950 -0.276 0.000 2.443 48 F HA 0.288 4.815 4.527 -0.000 0.000 0.353 48 F C 1.813 177.371 175.800 -0.403 0.000 1.101 48 F CA -0.478 57.318 58.000 -0.339 0.000 1.226 48 F CB 1.696 40.494 39.000 -0.336 0.000 1.140 48 F HN 0.355 nan 8.300 nan 0.000 0.557 49 R N 1.562 121.905 120.500 -0.260 0.000 2.112 49 R HA 0.061 4.401 4.340 -0.000 0.000 0.216 49 R C -0.712 175.043 176.300 -0.908 0.000 1.080 49 R CA 0.779 56.538 56.100 -0.568 0.000 0.996 49 R CB 0.152 30.081 30.300 -0.618 0.000 0.902 49 R HN 0.498 nan 8.270 nan 0.000 0.449 50 Y N -0.758 119.235 120.300 -0.512 0.000 2.570 50 Y HA 0.510 5.060 4.550 -0.000 0.000 0.345 50 Y C -0.588 175.030 175.900 -0.469 0.000 1.014 50 Y CA -1.039 56.754 58.100 -0.512 0.000 1.063 50 Y CB 2.061 40.213 38.460 -0.513 0.000 1.272 50 Y HN -0.162 nan 8.280 nan 0.000 0.477 51 I N 2.765 123.123 120.570 -0.354 0.000 2.534 51 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 51 I C -1.395 174.555 176.117 -0.278 0.000 1.077 51 I CA -0.813 60.215 61.300 -0.454 0.000 1.051 51 I CB 1.053 38.585 38.000 -0.779 0.000 1.234 51 I HN 0.526 nan 8.210 nan 0.000 0.425 52 R N 5.696 126.084 120.500 -0.186 0.000 2.476 52 R HA 0.784 5.123 4.340 -0.000 0.000 0.305 52 R C -1.171 175.180 176.300 0.086 0.000 0.965 52 R CA -0.507 55.551 56.100 -0.070 0.000 0.867 52 R CB 1.717 31.894 30.300 -0.204 0.000 1.176 52 R HN 0.866 nan 8.270 nan 0.000 0.447 53 G N 2.388 111.270 108.800 0.138 0.000 2.649 53 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 53 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 53 G C -1.336 173.735 174.900 0.285 0.000 1.426 53 G CA -0.576 44.667 45.100 0.239 0.000 0.794 53 G HN 0.566 nan 8.290 nan 0.000 0.483 54 H N -0.940 118.275 119.070 0.243 0.000 2.544 54 H HA 0.574 5.130 4.556 -0.000 0.000 0.365 54 H C 1.322 176.676 175.328 0.043 0.000 1.268 54 H CA -0.074 56.020 56.048 0.076 0.000 1.400 54 H CB 1.053 30.969 29.762 0.256 0.000 1.538 54 H HN 1.641 nan 8.280 nan 0.000 0.597 55 G N -0.049 108.832 108.800 0.134 0.000 2.141 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.231 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.231 55 G C 1.018 176.001 174.900 0.139 0.000 0.984 55 G CA 0.416 45.617 45.100 0.168 0.000 0.660 55 G HN 0.588 nan 8.290 nan 0.000 0.525 56 L N 0.246 121.561 121.223 0.154 0.000 2.013 56 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 56 L C 2.275 179.307 176.870 0.271 0.000 1.073 56 L CA 2.707 57.674 54.840 0.211 0.000 0.753 56 L CB -0.326 41.886 42.059 0.255 0.000 0.890 56 L HN 0.404 nan 8.230 nan 0.000 0.432 57 L N -0.935 120.476 121.223 0.314 0.000 2.628 57 L HA 0.186 4.526 4.340 -0.000 0.000 0.229 57 L C 0.902 177.990 176.870 0.363 0.000 1.137 57 L CA -0.405 54.644 54.840 0.349 0.000 0.909 57 L CB -0.364 41.936 42.059 0.401 0.000 1.137 57 L HN 0.063 nan 8.230 nan 0.000 0.470 58 S N -0.376 115.534 115.700 0.351 0.000 2.645 58 S HA 0.088 4.558 4.470 -0.000 0.000 0.266 58 S C 0.758 175.536 174.600 0.296 0.000 1.258 58 S CA -0.626 57.810 58.200 0.393 0.000 0.990 58 S CB 1.113 64.642 63.200 0.547 0.000 0.967 58 S HN 0.179 nan 8.310 nan 0.000 0.556 59 D N 1.121 121.693 120.400 0.287 0.000 2.317 59 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 59 D C 1.524 177.930 176.300 0.176 0.000 0.966 59 D CA 0.554 54.686 54.000 0.220 0.000 0.876 59 D CB -0.145 40.776 40.800 0.203 0.000 0.927 59 D HN 0.647 nan 8.370 nan 0.000 0.519 60 D N 0.891 121.390 120.400 0.165 0.000 2.117 60 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 60 D C 2.066 178.501 176.300 0.225 0.000 0.982 60 D CA 0.587 54.672 54.000 0.142 0.000 0.828 60 D CB -0.541 40.286 40.800 0.046 0.000 0.967 60 D HN 0.064 nan 8.370 nan 0.000 0.464 61 V N 0.669 120.698 119.914 0.192 0.000 2.427 61 V HA 0.012 4.132 4.120 -0.000 0.000 0.248 61 V C 2.074 178.318 176.094 0.249 0.000 1.051 61 V CA 1.743 64.204 62.300 0.268 0.000 1.048 61 V CB -1.119 30.813 31.823 0.181 0.000 0.666 61 V HN 0.635 nan 8.190 nan 0.000 0.456 62 G N -0.602 108.304 108.800 0.176 0.000 2.137 62 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 62 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 62 G C 0.582 175.513 174.900 0.052 0.000 1.002 62 G CA 0.537 45.695 45.100 0.097 0.000 0.702 62 G HN 0.446 nan 8.290 nan 0.000 0.515 63 I N -1.135 119.493 120.570 0.096 0.000 2.202 63 I HA 0.001 4.171 4.170 -0.000 0.000 0.242 63 I C 1.481 177.632 176.117 0.056 0.000 1.091 63 I CA 0.901 62.208 61.300 0.011 0.000 1.368 63 I CB -0.070 37.992 38.000 0.104 0.000 1.058 63 I HN 0.328 nan 8.210 nan 0.000 0.410 64 Y N 3.437 123.774 120.300 0.062 0.000 2.383 64 Y HA 0.382 4.932 4.550 -0.000 0.000 0.344 64 Y C 0.022 175.932 175.900 0.016 0.000 0.986 64 Y CA -0.563 57.568 58.100 0.051 0.000 1.175 64 Y CB 0.090 38.628 38.460 0.130 0.000 1.152 64 Y HN -0.031 nan 8.280 nan 0.000 0.511 65 R N 4.311 124.405 120.500 -0.677 0.000 2.808 65 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 65 R C -1.167 174.721 176.300 -0.685 0.000 0.995 65 R CA -1.015 54.775 56.100 -0.516 0.000 0.917 65 R CB 2.148 32.320 30.300 -0.212 0.000 1.217 65 R HN 0.800 nan 8.270 nan 0.000 0.471 66 E N 0.100 120.067 120.200 -0.387 0.000 2.343 66 E HA 0.645 4.994 4.350 -0.000 0.000 0.270 66 E C -0.980 175.521 176.600 -0.165 0.000 0.895 66 E CA -1.256 54.997 56.400 -0.244 0.000 0.767 66 E CB 2.596 32.201 29.700 -0.159 0.000 1.248 66 E HN 0.126 nan 8.360 nan 0.000 0.440 67 V N 1.013 120.840 119.914 -0.144 0.000 3.098 67 V HA -0.142 3.978 4.120 -0.000 0.000 0.402 67 V C -0.833 175.206 176.094 -0.092 0.000 0.664 67 V CA 0.145 62.360 62.300 -0.142 0.000 1.893 67 V CB -0.530 31.198 31.823 -0.159 0.000 2.391 67 V HN 0.900 nan 8.190 nan 0.000 0.480 68 E N 4.711 124.863 120.200 -0.081 0.000 2.052 68 E HA 0.598 4.948 4.350 -0.000 0.000 0.283 68 E C -0.531 176.040 176.600 -0.049 0.000 1.071 68 E CA -0.452 55.915 56.400 -0.054 0.000 0.851 68 E CB 0.757 30.429 29.700 -0.047 0.000 1.066 68 E HN 0.666 nan 8.360 nan 0.000 0.396 69 I N 5.141 125.690 120.570 -0.035 0.000 2.439 69 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 69 I C -0.374 175.734 176.117 -0.015 0.000 1.021 69 I CA -0.602 60.683 61.300 -0.026 0.000 1.091 69 I CB 1.603 39.592 38.000 -0.017 0.000 1.242 69 I HN 0.717 nan 8.210 nan 0.000 0.439 70 D N 4.659 125.050 120.400 -0.014 0.000 2.689 70 D HA -0.221 4.419 4.640 -0.000 0.000 0.237 70 D C 0.633 176.928 176.300 -0.007 0.000 1.148 70 D CA 0.906 54.901 54.000 -0.009 0.000 0.656 70 D CB -1.444 39.353 40.800 -0.004 0.000 1.050 70 D HN 1.146 nan 8.370 nan 0.000 0.426 71 G N -0.190 108.603 108.800 -0.011 0.000 2.160 71 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 71 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 71 G C -0.074 174.823 174.900 -0.006 0.000 1.008 71 G CA 0.707 45.802 45.100 -0.008 0.000 0.724 71 G HN 0.790 nan 8.290 nan 0.000 0.514 72 E N -0.675 119.520 120.200 -0.008 0.000 2.290 72 E HA 0.501 4.851 4.350 -0.000 0.000 0.274 72 E C -0.180 176.415 176.600 -0.010 0.000 0.889 72 E CA -1.137 55.261 56.400 -0.003 0.000 0.760 72 E CB 0.559 30.260 29.700 0.002 0.000 1.206 72 E HN 0.037 nan 8.360 nan 0.000 0.419 73 M N 3.334 122.931 119.600 -0.006 0.000 2.266 73 M HA 0.257 4.737 4.480 -0.000 0.000 0.340 73 M C -0.533 175.760 176.300 -0.012 0.000 1.486 73 M CA 0.389 55.681 55.300 -0.014 0.000 1.209 73 M CB -0.305 32.294 32.600 -0.002 0.000 1.714 73 M HN 0.249 nan 8.290 nan 0.000 0.459 74 K N 4.818 125.197 120.400 -0.035 0.000 2.316 74 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 74 K C -2.377 174.158 176.600 -0.107 0.000 0.934 74 K CA -1.724 54.541 56.287 -0.038 0.000 0.802 74 K CB 2.041 34.530 32.500 -0.019 0.000 1.171 74 K HN 0.288 nan 8.250 nan 0.000 0.426 75 P HA 0.004 nan 4.420 nan 0.000 0.268 75 P C -1.121 175.909 177.300 -0.450 0.000 1.204 75 P CA 0.122 62.982 63.100 -0.401 0.000 0.768 75 P CB 0.311 31.807 31.700 -0.340 0.000 0.842 76 F N 3.543 123.042 119.950 -0.752 0.000 2.529 76 F HA 0.450 4.977 4.527 -0.000 0.000 0.320 76 F C -1.182 174.158 175.800 -0.768 0.000 1.118 76 F CA -0.970 56.668 58.000 -0.604 0.000 0.915 76 F CB 1.401 40.178 39.000 -0.371 0.000 1.161 76 F HN 0.186 nan 8.300 nan 0.000 0.445 77 Y N 4.817 124.600 120.300 -0.862 0.000 2.369 77 Y HA 0.282 4.831 4.550 -0.000 0.000 0.337 77 Y C 0.063 175.210 175.900 -1.256 0.000 0.961 77 Y CA -0.801 56.767 58.100 -0.888 0.000 1.186 77 Y CB 0.778 38.786 38.460 -0.754 0.000 1.139 77 Y HN 0.494 nan 8.280 nan 0.000 0.494 78 N N 4.200 122.488 118.700 -0.686 0.000 2.527 78 N HA 0.168 4.908 4.740 -0.000 0.000 0.236 78 N C -0.799 174.425 175.510 -0.477 0.000 0.999 78 N CA -0.244 52.560 53.050 -0.409 0.000 0.935 78 N CB 0.220 38.691 38.487 -0.026 0.000 1.132 78 N HN 0.580 nan 8.380 nan 0.000 0.511 79 F N 1.132 120.990 119.950 -0.153 0.000 2.639 79 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 79 F C 2.043 177.829 175.800 -0.022 0.000 1.109 79 F CA -0.328 57.576 58.000 -0.160 0.000 1.335 79 F CB 0.410 39.075 39.000 -0.559 0.000 1.014 79 F HN 0.319 nan 8.300 nan 0.000 0.537 80 T N -0.328 114.277 114.554 0.084 0.000 2.665 80 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 80 T C 1.649 176.482 174.700 0.221 0.000 1.035 80 T CA 1.823 63.976 62.100 0.089 0.000 1.151 80 T CB -0.291 68.537 68.868 -0.067 0.000 0.862 80 T HN 0.209 nan 8.240 nan 0.000 0.438 81 Y N 1.154 121.501 120.300 0.078 0.000 2.176 81 Y HA 0.071 4.621 4.550 -0.000 0.000 0.291 81 Y C 2.280 178.223 175.900 0.071 0.000 1.122 81 Y CA -0.298 57.832 58.100 0.050 0.000 1.128 81 Y CB -1.102 37.370 38.460 0.021 0.000 1.005 81 Y HN 0.253 nan 8.280 nan 0.000 0.509 82 I N -0.877 119.879 120.570 0.311 0.000 2.493 82 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 82 I C 1.693 177.996 176.117 0.309 0.000 1.160 82 I CA 0.940 62.410 61.300 0.284 0.000 1.445 82 I CB -1.025 37.245 38.000 0.450 0.000 1.086 82 I HN -0.078 nan 8.210 nan 0.000 0.433 83 D N 1.322 121.930 120.400 0.346 0.000 2.092 83 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 83 D C 2.330 178.765 176.300 0.225 0.000 0.994 83 D CA 1.434 55.635 54.000 0.336 0.000 0.828 83 D CB -0.299 40.673 40.800 0.286 0.000 0.963 83 D HN 0.334 nan 8.370 nan 0.000 0.450 84 R N 0.097 120.690 120.500 0.156 0.000 2.081 84 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 84 R C 2.427 178.696 176.300 -0.051 0.000 1.131 84 R CA 0.901 57.040 56.100 0.066 0.000 0.960 84 R CB -0.295 30.044 30.300 0.064 0.000 0.856 84 R HN 0.198 nan 8.270 nan 0.000 0.436 85 I N -0.140 120.354 120.570 -0.125 0.000 2.113 85 I HA -0.266 3.904 4.170 -0.000 0.000 0.238 85 I C 2.268 178.043 176.117 -0.569 0.000 1.070 85 I CA 1.099 62.158 61.300 -0.402 0.000 1.332 85 I CB -0.208 37.546 38.000 -0.409 0.000 1.044 85 I HN 0.006 nan 8.210 nan 0.000 0.402 86 V N 0.636 120.372 119.914 -0.297 0.000 2.358 86 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 86 V C 2.039 178.045 176.094 -0.146 0.000 1.047 86 V CA 1.913 64.051 62.300 -0.269 0.000 1.035 86 V CB -0.740 31.009 31.823 -0.123 0.000 0.658 86 V HN 0.385 nan 8.190 nan 0.000 0.452 87 D N 0.785 121.216 120.400 0.050 0.000 2.133 87 D HA -0.177 4.462 4.640 -0.000 0.000 0.192 87 D C 2.427 178.728 176.300 0.001 0.000 1.001 87 D CA 2.020 56.072 54.000 0.087 0.000 0.844 87 D CB -0.341 40.539 40.800 0.134 0.000 0.944 87 D HN 0.610 nan 8.370 nan 0.000 0.447 88 S N -0.603 115.059 115.700 -0.063 0.000 2.402 88 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 88 S C 2.010 176.633 174.600 0.037 0.000 1.021 88 S CA 0.499 58.678 58.200 -0.033 0.000 0.974 88 S CB -0.578 62.583 63.200 -0.066 0.000 0.800 88 S HN 0.168 nan 8.310 nan 0.000 0.484 89 Y N 2.285 122.515 120.300 -0.118 0.000 2.089 89 Y HA 0.104 4.653 4.550 -0.000 0.000 0.282 89 Y C 2.419 178.198 175.900 -0.203 0.000 1.139 89 Y CA 0.207 58.191 58.100 -0.194 0.000 1.123 89 Y CB -1.149 37.135 38.460 -0.295 0.000 0.980 89 Y HN 0.222 nan 8.280 nan 0.000 0.493 90 L N -0.733 120.471 121.223 -0.032 0.000 2.131 90 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 90 L C 2.546 179.388 176.870 -0.046 0.000 1.092 90 L CA 1.096 55.885 54.840 -0.084 0.000 0.759 90 L CB -0.893 41.106 42.059 -0.100 0.000 0.903 90 L HN 0.151 nan 8.230 nan 0.000 0.435 91 A N -0.130 122.682 122.820 -0.013 0.000 2.015 91 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 91 A C 2.003 179.578 177.584 -0.016 0.000 1.163 91 A CA 1.079 53.114 52.037 -0.004 0.000 0.646 91 A CB -0.388 18.621 19.000 0.015 0.000 0.806 91 A HN 0.426 nan 8.150 nan 0.000 0.448 92 L N -0.687 120.522 121.223 -0.024 0.000 2.653 92 L HA 0.143 4.483 4.340 -0.000 0.000 0.231 92 L C -0.132 176.681 176.870 -0.096 0.000 1.153 92 L CA -0.250 54.563 54.840 -0.044 0.000 0.933 92 L CB -0.254 41.788 42.059 -0.028 0.000 1.175 92 L HN 0.354 nan 8.230 nan 0.000 0.473 93 N N 1.158 119.791 118.700 -0.111 0.000 2.783 93 N HA -0.180 4.560 4.740 -0.000 0.000 0.247 93 N C -0.476 174.889 175.510 -0.242 0.000 1.089 93 N CA 0.839 53.796 53.050 -0.155 0.000 0.690 93 N CB -1.060 37.351 38.487 -0.127 0.000 0.991 93 N HN 0.362 nan 8.380 nan 0.000 0.552 94 I N 0.193 120.590 120.570 -0.288 0.000 2.686 94 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 94 I C -0.508 175.292 176.117 -0.528 0.000 1.114 94 I CA -0.764 60.270 61.300 -0.443 0.000 1.038 94 I CB 1.315 39.044 38.000 -0.451 0.000 1.238 94 I HN -0.072 nan 8.210 nan 0.000 0.420 95 R N 6.861 126.923 120.500 -0.731 0.000 2.787 95 R HA 0.554 4.894 4.340 -0.000 0.000 0.271 95 R C -2.761 173.084 176.300 -0.758 0.000 0.993 95 R CA -2.028 53.597 56.100 -0.790 0.000 0.993 95 R CB 1.090 30.930 30.300 -0.767 0.000 1.155 95 R HN 0.299 nan 8.270 nan 0.000 0.486 96 P HA 0.095 nan 4.420 nan 0.000 0.282 96 P C -0.825 176.210 177.300 -0.441 0.000 1.274 96 P CA -0.132 62.571 63.100 -0.661 0.000 0.770 96 P CB 0.212 31.449 31.700 -0.772 0.000 0.867 97 F N 4.843 124.585 119.950 -0.346 0.000 2.566 97 F HA 0.244 4.771 4.527 -0.000 0.000 0.349 97 F C 0.653 176.277 175.800 -0.293 0.000 1.245 97 F CA -0.875 56.928 58.000 -0.328 0.000 1.169 97 F CB -0.208 38.620 39.000 -0.286 0.000 1.470 97 F HN 0.193 nan 8.300 nan 0.000 0.634 98 I N 4.224 124.688 120.570 -0.178 0.000 2.710 98 I HA -0.052 4.118 4.170 -0.000 0.000 0.286 98 I C 0.310 176.413 176.117 -0.024 0.000 1.181 98 I CA 0.700 61.894 61.300 -0.177 0.000 1.430 98 I CB 0.514 38.315 38.000 -0.333 0.000 1.367 98 I HN 0.508 nan 8.210 nan 0.000 0.577 99 E N 7.219 127.413 120.200 -0.009 0.000 2.155 99 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 99 E C -1.315 175.336 176.600 0.085 0.000 0.886 99 E CA -0.690 55.753 56.400 0.072 0.000 0.752 99 E CB 0.897 30.648 29.700 0.085 0.000 1.133 99 E HN 0.379 nan 8.360 nan 0.000 0.414 100 F N 3.474 123.632 119.950 0.346 0.000 2.434 100 F HA 0.448 4.975 4.527 -0.000 0.000 0.358 100 F C 1.035 177.094 175.800 0.431 0.000 1.136 100 F CA 0.395 58.633 58.000 0.397 0.000 1.157 100 F CB 1.127 40.407 39.000 0.466 0.000 1.167 100 F HN 0.598 nan 8.300 nan 0.000 0.539 101 G N 2.504 111.578 108.800 0.457 0.000 2.316 101 G HA2 0.275 4.234 3.960 -0.000 0.000 0.296 101 G HA3 0.275 4.234 3.960 -0.000 0.000 0.296 101 G C -1.324 173.586 174.900 0.016 0.000 1.399 101 G CA -0.983 44.177 45.100 0.100 0.000 0.833 101 G HN 0.176 nan 8.290 nan 0.000 0.565 102 F N -0.300 119.807 119.950 0.262 0.000 2.137 102 F HA 0.750 5.277 4.527 -0.000 0.000 0.238 102 F C 1.137 177.243 175.800 0.510 0.000 0.875 102 F CA -0.410 57.650 58.000 0.100 0.000 1.146 102 F CB 0.363 39.419 39.000 0.092 0.000 1.988 102 F HN 0.386 nan 8.300 nan 0.000 0.595 103 M N 2.366 122.453 119.600 0.812 0.000 2.108 103 M HA 0.380 4.860 4.480 -0.000 0.000 0.354 103 M C -2.601 173.985 176.300 0.476 0.000 1.229 103 M CA -2.333 53.371 55.300 0.672 0.000 1.081 103 M CB 0.717 33.634 32.600 0.529 0.000 1.606 103 M HN -0.028 nan 8.290 nan 0.000 0.467 104 P HA 0.066 nan 4.420 nan 0.000 0.268 104 P C 0.015 177.485 177.300 0.284 0.000 1.205 104 P CA -0.160 63.151 63.100 0.351 0.000 0.771 104 P CB 0.565 32.475 31.700 0.351 0.000 0.858 105 K N 2.462 123.018 120.400 0.260 0.000 2.057 105 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 105 K C 1.757 178.467 176.600 0.183 0.000 1.050 105 K CA 1.658 58.060 56.287 0.192 0.000 0.935 105 K CB -0.782 31.812 32.500 0.157 0.000 0.715 105 K HN 0.497 nan 8.250 nan 0.000 0.439 106 A N 0.574 123.541 122.820 0.245 0.000 2.216 106 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 106 A C 1.814 179.570 177.584 0.286 0.000 1.160 106 A CA 0.849 53.043 52.037 0.261 0.000 0.725 106 A CB -0.176 18.994 19.000 0.283 0.000 0.784 106 A HN 0.247 nan 8.150 nan 0.000 0.472 107 L N -1.620 119.724 121.223 0.201 0.000 2.858 107 L HA 0.338 4.678 4.340 -0.000 0.000 0.251 107 L C 1.069 177.964 176.870 0.042 0.000 1.149 107 L CA -0.085 54.793 54.840 0.063 0.000 0.955 107 L CB 0.164 42.134 42.059 -0.148 0.000 1.289 107 L HN 0.365 nan 8.230 nan 0.000 0.542 108 A N -0.263 122.603 122.820 0.077 0.000 2.445 108 A HA 0.234 4.554 4.320 -0.000 0.000 0.242 108 A C 1.289 178.872 177.584 -0.000 0.000 1.075 108 A CA 0.511 52.575 52.037 0.044 0.000 0.777 108 A CB 0.521 19.567 19.000 0.076 0.000 1.013 108 A HN 0.399 nan 8.150 nan 0.000 0.493 109 S N 1.236 116.911 115.700 -0.043 0.000 2.486 109 S HA 0.423 4.893 4.470 -0.000 0.000 0.220 109 S C 0.876 175.448 174.600 -0.047 0.000 1.011 109 S CA 0.435 58.602 58.200 -0.055 0.000 0.921 109 S CB -0.088 63.055 63.200 -0.095 0.000 0.785 109 S HN 1.511 nan 8.310 nan 0.000 0.517 110 G N -0.070 108.703 108.800 -0.046 0.000 2.827 110 G HA2 0.514 4.473 3.960 -0.000 0.000 0.296 110 G HA3 0.514 4.473 3.960 -0.000 0.000 0.296 110 G C -1.078 173.805 174.900 -0.028 0.000 1.362 110 G CA -0.392 44.680 45.100 -0.047 0.000 0.809 110 G HN 0.009 nan 8.290 nan 0.000 0.522 111 D N -0.725 119.653 120.400 -0.037 0.000 2.366 111 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 111 D C 1.012 177.286 176.300 -0.043 0.000 1.022 111 D CA 0.236 54.219 54.000 -0.029 0.000 0.868 111 D CB 0.537 41.319 40.800 -0.031 0.000 0.953 111 D HN 0.390 nan 8.370 nan 0.000 0.514 112 Q N 1.638 121.400 119.800 -0.064 0.000 2.311 112 Q HA 0.119 4.459 4.340 -0.000 0.000 0.272 112 Q C -0.199 175.737 176.000 -0.107 0.000 1.012 112 Q CA 0.387 56.134 55.803 -0.092 0.000 0.891 112 Q CB 0.558 29.229 28.738 -0.112 0.000 1.201 112 Q HN 0.116 nan 8.270 nan 0.000 0.391 113 T N -0.195 114.270 114.554 -0.148 0.000 2.910 113 T HA 0.689 5.039 4.350 -0.000 0.000 0.287 113 T C -0.770 173.715 174.700 -0.358 0.000 1.050 113 T CA -0.865 61.109 62.100 -0.211 0.000 1.011 113 T CB 1.794 70.573 68.868 -0.147 0.000 1.195 113 T HN 0.405 nan 8.240 nan 0.000 0.540 114 V N 1.673 121.262 119.914 -0.542 0.000 2.709 114 V HA 0.774 4.893 4.120 -0.000 0.000 0.308 114 V C -1.396 174.235 176.094 -0.772 0.000 1.062 114 V CA -0.841 60.950 62.300 -0.848 0.000 0.901 114 V CB 0.208 31.221 31.823 -1.350 0.000 1.003 114 V HN 1.063 nan 8.190 nan 0.000 0.425 115 F N 3.930 123.637 119.950 -0.405 0.000 2.183 115 F HA -0.242 4.285 4.527 -0.000 0.000 0.318 115 F C 0.544 176.217 175.800 -0.210 0.000 1.285 115 F CA 0.603 58.386 58.000 -0.360 0.000 0.912 115 F CB -0.943 37.599 39.000 -0.763 0.000 4.135 115 F HN 0.790 nan 8.300 nan 0.000 0.137 116 Y N 2.370 122.708 120.300 0.064 0.000 2.256 116 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 116 Y C 1.881 177.875 175.900 0.157 0.000 1.155 116 Y CA 2.044 60.197 58.100 0.088 0.000 1.203 116 Y CB -0.243 38.285 38.460 0.113 0.000 0.980 116 Y HN 0.487 nan 8.280 nan 0.000 0.530 117 W N 0.806 122.142 121.300 0.061 0.000 3.256 117 W HA 0.267 4.926 4.660 -0.000 0.000 0.269 117 W C -0.110 176.428 176.519 0.031 0.000 1.310 117 W CA 0.324 57.632 57.345 -0.062 0.000 1.673 117 W CB -0.657 28.840 29.460 0.062 0.000 1.115 117 W HN 0.055 nan 8.180 nan 0.000 0.686 118 K N 0.626 120.994 120.400 -0.054 0.000 3.125 118 K HA -0.139 4.181 4.320 -0.000 0.000 0.268 118 K C 0.701 177.295 176.600 -0.010 0.000 1.078 118 K CA 0.785 57.033 56.287 -0.065 0.000 0.775 118 K CB -1.832 30.668 32.500 -0.001 0.000 1.253 118 K HN 0.356 nan 8.250 nan 0.000 0.486 119 G N 1.571 110.252 108.800 -0.199 0.000 2.272 119 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.247 119 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.247 119 G C 0.131 174.949 174.900 -0.138 0.000 1.272 119 G CA -0.295 44.784 45.100 -0.035 0.000 0.921 119 G HN 0.344 nan 8.290 nan 0.000 0.495 120 N N 1.088 119.850 118.700 0.104 0.000 2.488 120 N HA 0.146 4.885 4.740 -0.000 0.000 0.274 120 N C 0.603 176.230 175.510 0.196 0.000 1.111 120 N CA -0.335 52.774 53.050 0.099 0.000 0.974 120 N CB 1.674 40.264 38.487 0.171 0.000 1.089 120 N HN 0.373 nan 8.380 nan 0.000 0.465 121 V N 0.460 120.453 119.914 0.131 0.000 2.887 121 V HA 0.316 4.436 4.120 -0.000 0.000 0.370 121 V C 0.236 176.511 176.094 0.302 0.000 1.322 121 V CA -0.493 62.024 62.300 0.363 0.000 1.267 121 V CB -0.436 31.444 31.823 0.094 0.000 1.344 121 V HN 0.642 nan 8.190 nan 0.000 0.573 122 T N -1.385 113.272 114.554 0.171 0.000 2.912 122 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 122 T C -2.950 171.679 174.700 -0.117 0.000 1.030 122 T CA -2.368 59.673 62.100 -0.099 0.000 1.020 122 T CB 1.913 70.716 68.868 -0.107 0.000 1.056 122 T HN 0.196 nan 8.240 nan 0.000 0.480 123 P HA 0.185 nan 4.420 nan 0.000 0.269 123 P C -2.441 174.653 177.300 -0.344 0.000 1.211 123 P CA -1.023 61.907 63.100 -0.283 0.000 0.781 123 P CB -0.559 30.994 31.700 -0.245 0.000 0.877 124 P HA 0.018 nan 4.420 nan 0.000 0.271 124 P C 0.342 177.409 177.300 -0.388 0.000 1.216 124 P CA -0.004 62.814 63.100 -0.469 0.000 0.771 124 P CB 0.679 31.999 31.700 -0.632 0.000 0.864 125 K N 0.932 121.224 120.400 -0.179 0.000 2.209 125 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 125 K C 0.506 177.065 176.600 -0.068 0.000 1.048 125 K CA 1.095 57.324 56.287 -0.096 0.000 0.940 125 K CB -0.052 32.429 32.500 -0.031 0.000 0.729 125 K HN 0.271 nan 8.250 nan 0.000 0.451 126 D N -0.749 119.601 120.400 -0.082 0.000 2.686 126 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 126 D C -0.419 175.876 176.300 -0.009 0.000 1.260 126 D CA -0.815 53.187 54.000 0.003 0.000 0.910 126 D CB 0.760 41.592 40.800 0.053 0.000 1.323 126 D HN 0.016 nan 8.370 nan 0.000 0.561 127 Y N 2.156 122.498 120.300 0.070 0.000 2.352 127 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 127 Y C 2.102 178.095 175.900 0.156 0.000 1.136 127 Y CA 0.799 58.963 58.100 0.106 0.000 1.227 127 Y CB 0.200 38.694 38.460 0.056 0.000 0.991 127 Y HN 0.425 nan 8.280 nan 0.000 0.545 128 N N 0.155 119.000 118.700 0.242 0.000 2.244 128 N HA -0.128 4.611 4.740 -0.000 0.000 0.183 128 N C 1.427 177.026 175.510 0.147 0.000 1.016 128 N CA 1.162 54.313 53.050 0.169 0.000 0.866 128 N CB -0.142 38.419 38.487 0.124 0.000 0.980 128 N HN 0.431 nan 8.380 nan 0.000 0.430 129 K N -0.040 120.448 120.400 0.146 0.000 2.167 129 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 129 K C 1.888 178.559 176.600 0.117 0.000 1.052 129 K CA 0.379 56.747 56.287 0.134 0.000 0.956 129 K CB 0.003 32.574 32.500 0.119 0.000 0.735 129 K HN 0.315 nan 8.250 nan 0.000 0.451 130 W N 2.836 124.096 121.300 -0.068 0.000 2.379 130 W HA -0.177 4.482 4.660 -0.000 0.000 0.307 130 W C 1.900 178.387 176.519 -0.053 0.000 1.200 130 W CA 1.278 58.569 57.345 -0.090 0.000 1.297 130 W CB -0.155 29.243 29.460 -0.104 0.000 1.140 130 W HN 0.003 nan 8.180 nan 0.000 0.507 131 R N 0.740 121.283 120.500 0.072 0.000 2.083 131 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 131 R C 1.710 177.926 176.300 -0.139 0.000 1.137 131 R CA 2.452 58.510 56.100 -0.069 0.000 0.951 131 R CB -0.800 29.537 30.300 0.061 0.000 0.851 131 R HN 0.012 nan 8.270 nan 0.000 0.434 132 D N 0.846 121.224 120.400 -0.037 0.000 2.149 132 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 132 D C 1.854 178.095 176.300 -0.100 0.000 0.990 132 D CA 0.803 54.792 54.000 -0.019 0.000 0.839 132 D CB -0.217 40.647 40.800 0.107 0.000 0.948 132 D HN 0.265 nan 8.370 nan 0.000 0.460 133 L N 0.373 121.529 121.223 -0.111 0.000 1.994 133 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 133 L C 2.040 178.684 176.870 -0.377 0.000 1.071 133 L CA 0.995 55.733 54.840 -0.169 0.000 0.745 133 L CB -0.116 41.817 42.059 -0.210 0.000 0.892 133 L HN -0.010 nan 8.230 nan 0.000 0.431 134 I N -0.433 119.803 120.570 -0.556 0.000 2.163 134 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 134 I C 2.664 178.561 176.117 -0.367 0.000 1.085 134 I CA 1.213 62.142 61.300 -0.618 0.000 1.347 134 I CB -1.376 36.152 38.000 -0.787 0.000 1.044 134 I HN 0.131 nan 8.210 nan 0.000 0.408 135 V N 1.376 121.113 119.914 -0.294 0.000 2.343 135 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 135 V C 2.804 178.760 176.094 -0.230 0.000 1.051 135 V CA 1.815 63.986 62.300 -0.215 0.000 1.036 135 V CB -1.095 30.634 31.823 -0.158 0.000 0.654 135 V HN 0.471 nan 8.190 nan 0.000 0.451 136 A N -0.520 122.104 122.820 -0.327 0.000 1.930 136 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 136 A C 2.361 179.790 177.584 -0.259 0.000 1.175 136 A CA 1.785 53.585 52.037 -0.394 0.000 0.627 136 A CB -0.479 17.928 19.000 -0.988 0.000 0.815 136 A HN 0.336 nan 8.150 nan 0.000 0.443 137 V N -0.593 119.183 119.914 -0.230 0.000 2.283 137 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 137 V C 2.567 178.384 176.094 -0.462 0.000 1.039 137 V CA 1.892 64.052 62.300 -0.233 0.000 1.016 137 V CB -0.731 31.068 31.823 -0.040 0.000 0.650 137 V HN 0.347 nan 8.190 nan 0.000 0.449 138 V N -0.020 119.795 119.914 -0.165 0.000 2.295 138 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 138 V C 2.611 178.679 176.094 -0.045 0.000 1.049 138 V CA 2.397 64.716 62.300 0.032 0.000 1.024 138 V CB -0.699 31.122 31.823 -0.003 0.000 0.648 138 V HN 0.553 nan 8.190 nan 0.000 0.447 139 S N -0.975 114.646 115.700 -0.131 0.000 2.359 139 S HA -0.306 4.164 4.470 -0.000 0.000 0.224 139 S C 1.955 176.438 174.600 -0.195 0.000 1.035 139 S CA 2.087 60.206 58.200 -0.134 0.000 1.018 139 S CB -0.518 62.602 63.200 -0.133 0.000 0.876 139 S HN 0.818 nan 8.310 nan 0.000 0.448 140 H N 0.818 119.637 119.070 -0.418 0.000 2.352 140 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 140 H C 1.710 176.836 175.328 -0.337 0.000 1.097 140 H CA 1.894 57.576 56.048 -0.610 0.000 1.311 140 H CB -0.567 28.337 29.762 -1.430 0.000 1.377 140 H HN 0.493 nan 8.280 nan 0.000 0.504 141 F N -0.359 119.487 119.950 -0.173 0.000 2.134 141 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 141 F C 2.512 178.239 175.800 -0.121 0.000 1.097 141 F CA 0.826 58.839 58.000 0.021 0.000 1.264 141 F CB -0.194 39.003 39.000 0.329 0.000 1.001 141 F HN 0.161 nan 8.300 nan 0.000 0.479 142 I N 0.044 120.625 120.570 0.020 0.000 2.315 142 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 142 I C 2.092 178.130 176.117 -0.132 0.000 1.117 142 I CA 1.359 62.622 61.300 -0.061 0.000 1.404 142 I CB -0.398 37.568 38.000 -0.056 0.000 1.071 142 I HN 0.154 nan 8.210 nan 0.000 0.419 143 E N 0.327 120.398 120.200 -0.215 0.000 2.106 143 E HA -0.235 4.114 4.350 -0.000 0.000 0.192 143 E C 2.269 178.690 176.600 -0.298 0.000 0.984 143 E CA 0.943 57.203 56.400 -0.234 0.000 0.806 143 E CB -0.049 29.498 29.700 -0.255 0.000 0.750 143 E HN 0.340 nan 8.360 nan 0.000 0.458 144 R N -0.395 119.810 120.500 -0.491 0.000 2.062 144 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 144 R C 1.392 177.367 176.300 -0.543 0.000 1.125 144 R CA 1.249 56.961 56.100 -0.647 0.000 0.966 144 R CB 0.095 29.742 30.300 -1.088 0.000 0.861 144 R HN 0.222 nan 8.270 nan 0.000 0.433 145 Y N -1.075 119.183 120.300 -0.071 0.000 2.462 145 Y HA 0.368 4.918 4.550 -0.000 0.000 0.253 145 Y C 0.635 176.481 175.900 -0.089 0.000 1.095 145 Y CA 0.051 58.125 58.100 -0.043 0.000 1.283 145 Y CB 1.375 39.839 38.460 0.006 0.000 1.138 145 Y HN 0.321 nan 8.280 nan 0.000 0.522 146 G N 0.753 109.553 108.800 -0.001 0.000 2.712 146 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 146 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 146 G C 0.019 174.869 174.900 -0.084 0.000 1.181 146 G CA -0.305 44.771 45.100 -0.041 0.000 0.762 146 G HN 0.155 nan 8.290 nan 0.000 0.641 147 I N 0.764 121.289 120.570 -0.075 0.000 2.226 147 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 147 I C 2.382 178.439 176.117 -0.100 0.000 1.100 147 I CA 2.728 63.981 61.300 -0.079 0.000 1.374 147 I CB -0.208 37.768 38.000 -0.040 0.000 1.057 147 I HN 0.751 nan 8.210 nan 0.000 0.413 148 E N -0.128 120.023 120.200 -0.082 0.000 2.031 148 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 148 E C 2.051 178.576 176.600 -0.124 0.000 0.994 148 E CA 1.460 57.812 56.400 -0.081 0.000 0.800 148 E CB -0.307 29.361 29.700 -0.054 0.000 0.752 148 E HN 0.490 nan 8.360 nan 0.000 0.447 149 E N 1.164 121.278 120.200 -0.144 0.000 2.035 149 E HA -0.210 4.140 4.350 -0.000 0.000 0.204 149 E C 2.063 178.311 176.600 -0.587 0.000 1.025 149 E CA 1.644 57.911 56.400 -0.222 0.000 0.835 149 E CB -0.405 29.209 29.700 -0.142 0.000 0.764 149 E HN 0.047 nan 8.360 nan 0.000 0.457 150 V N 0.644 120.084 119.914 -0.791 0.000 2.594 150 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 150 V C 2.470 178.229 176.094 -0.558 0.000 1.069 150 V CA 2.085 63.626 62.300 -1.266 0.000 1.082 150 V CB -0.556 30.860 31.823 -0.678 0.000 0.680 150 V HN 0.240 nan 8.190 nan 0.000 0.469 151 R N 0.305 120.654 120.500 -0.251 0.000 2.189 151 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 151 R C 2.283 178.594 176.300 0.019 0.000 1.092 151 R CA 1.613 57.697 56.100 -0.028 0.000 0.989 151 R CB -0.327 29.965 30.300 -0.014 0.000 0.876 151 R HN 0.747 nan 8.270 nan 0.000 0.457 152 T N -2.570 111.969 114.554 -0.024 0.000 3.148 152 T HA -0.003 4.347 4.350 -0.000 0.000 0.253 152 T C 0.326 175.202 174.700 0.293 0.000 1.134 152 T CA -0.188 61.986 62.100 0.123 0.000 1.051 152 T CB -0.007 68.935 68.868 0.125 0.000 0.959 152 T HN 0.035 nan 8.240 nan 0.000 0.525 153 W N 0.955 122.217 121.300 -0.064 0.000 2.213 153 W HA 0.724 5.385 4.660 0.000 0.000 0.356 153 W C -0.033 176.169 176.519 -0.528 0.000 1.273 153 W CA -2.141 55.038 57.345 -0.277 0.000 1.391 153 W CB 0.033 29.211 29.460 -0.470 0.000 1.187 153 W HN 0.052 nan 8.180 nan 0.000 0.649 154 L N 0.605 121.421 121.223 -0.678 0.000 2.341 154 L HA 0.521 4.861 4.340 -0.000 0.000 0.267 154 L C -1.056 175.354 176.870 -0.767 0.000 1.009 154 L CA -0.638 53.705 54.840 -0.829 0.000 0.819 154 L CB 1.483 42.500 42.059 -1.735 0.000 1.323 154 L HN 0.063 nan 8.230 nan 0.000 0.425 155 F N 0.722 120.771 119.950 0.164 0.000 2.513 155 F HA 0.367 4.894 4.527 -0.000 0.000 0.358 155 F C 0.123 176.264 175.800 0.567 0.000 1.118 155 F CA -0.530 57.630 58.000 0.267 0.000 1.037 155 F CB 1.366 40.552 39.000 0.311 0.000 1.276 155 F HN 0.381 nan 8.300 nan 0.000 0.446 156 E N 2.376 123.003 120.200 0.713 0.000 2.266 156 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 156 E C -1.236 175.719 176.600 0.592 0.000 1.018 156 E CA -0.604 56.246 56.400 0.749 0.000 0.840 156 E CB 1.670 31.774 29.700 0.673 0.000 1.082 156 E HN 0.361 nan 8.360 nan 0.000 0.395 157 V N 6.898 127.182 119.914 0.617 0.000 2.311 157 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 157 V C -0.024 176.500 176.094 0.717 0.000 1.022 157 V CA -0.373 62.351 62.300 0.706 0.000 0.830 157 V CB -0.354 31.890 31.823 0.702 0.000 1.012 157 V HN 0.799 nan 8.190 nan 0.000 0.452 158 W N 3.770 125.300 121.300 0.384 0.000 3.155 158 W HA -0.243 4.416 4.660 -0.000 0.000 0.320 158 W C -0.558 175.989 176.519 0.048 0.000 0.084 158 W CA 0.558 58.037 57.345 0.225 0.000 0.458 158 W CB -0.177 29.401 29.460 0.197 0.000 2.703 158 W HN 0.710 nan 8.180 nan 0.000 0.418 159 N N 1.005 119.530 118.700 -0.291 0.000 2.425 159 N HA 0.246 4.985 4.740 -0.000 0.000 0.289 159 N C -1.068 174.193 175.510 -0.415 0.000 1.074 159 N CA 0.288 53.086 53.050 -0.419 0.000 0.905 159 N CB 1.009 39.071 38.487 -0.708 0.000 1.586 159 N HN 0.320 nan 8.380 nan 0.000 0.490 160 E N 1.716 121.587 120.200 -0.549 0.000 2.149 160 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 160 E C -1.677 174.754 176.600 -0.282 0.000 1.384 160 E CA 0.165 56.243 56.400 -0.537 0.000 0.698 160 E CB -0.506 28.841 29.700 -0.588 0.000 1.086 160 E HN 0.597 nan 8.360 nan 0.000 0.338 161 P HA -0.196 nan 4.420 nan 0.000 0.225 161 P C 0.859 177.932 177.300 -0.378 0.000 1.148 161 P CA 1.267 64.164 63.100 -0.338 0.000 0.779 161 P CB 0.033 31.160 31.700 -0.956 0.000 0.780 162 N N -0.384 117.749 118.700 -0.944 0.000 2.521 162 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 162 N C 0.367 175.644 175.510 -0.390 0.000 1.146 162 N CA 0.204 52.575 53.050 -1.132 0.000 0.893 162 N CB -0.571 36.828 38.487 -1.813 0.000 0.975 162 N HN 0.238 nan 8.380 nan 0.000 0.451 163 L N 0.651 121.773 121.223 -0.169 0.000 2.322 163 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 163 L C 1.147 178.054 176.870 0.062 0.000 1.014 163 L CA -0.637 54.192 54.840 -0.018 0.000 0.815 163 L CB 2.380 44.485 42.059 0.078 0.000 1.247 163 L HN -0.260 nan 8.230 nan 0.000 0.421 164 V N 3.205 123.120 119.914 0.002 0.000 2.490 164 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 164 V C 1.943 177.984 176.094 -0.088 0.000 1.061 164 V CA 1.692 63.979 62.300 -0.021 0.000 1.064 164 V CB -0.627 31.169 31.823 -0.046 0.000 0.670 164 V HN 0.791 nan 8.190 nan 0.000 0.461 165 N N -0.454 118.134 118.700 -0.187 0.000 2.289 165 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 165 N C 1.492 176.644 175.510 -0.597 0.000 1.016 165 N CA 1.448 54.232 53.050 -0.445 0.000 0.872 165 N CB -0.105 38.003 38.487 -0.632 0.000 0.973 165 N HN 0.501 nan 8.380 nan 0.000 0.433 166 F N -1.666 118.220 119.950 -0.106 0.000 2.704 166 F HA 0.263 4.790 4.527 -0.000 0.000 0.304 166 F C 0.500 176.540 175.800 0.401 0.000 1.094 166 F CA -0.277 57.696 58.000 -0.046 0.000 1.275 166 F CB 0.734 39.709 39.000 -0.043 0.000 1.073 166 F HN 0.020 nan 8.300 nan 0.000 0.586 167 W N 1.769 123.187 121.300 0.196 0.000 3.775 167 W HA 0.186 4.846 4.660 -0.000 0.000 0.315 167 W C -1.226 175.327 176.519 0.056 0.000 1.169 167 W CA -1.282 56.191 57.345 0.213 0.000 1.266 167 W CB 0.828 30.435 29.460 0.245 0.000 1.269 167 W HN -0.395 nan 8.180 nan 0.000 0.471 168 K N 5.745 125.850 120.400 -0.493 0.000 2.405 168 K HA -0.103 4.217 4.320 -0.000 0.000 0.273 168 K C 0.407 176.755 176.600 -0.419 0.000 1.116 168 K CA 1.708 57.727 56.287 -0.447 0.000 1.155 168 K CB 0.287 32.480 32.500 -0.512 0.000 0.858 168 K HN 0.531 nan 8.250 nan 0.000 0.477 169 D N 2.532 122.810 120.400 -0.203 0.000 3.046 169 D HA -0.257 4.383 4.640 -0.000 0.000 0.210 169 D C 0.017 176.305 176.300 -0.021 0.000 1.124 169 D CA 1.282 55.213 54.000 -0.115 0.000 0.986 169 D CB -1.501 39.219 40.800 -0.133 0.000 1.118 169 D HN 0.911 nan 8.370 nan 0.000 0.416 170 A N -0.248 122.596 122.820 0.041 0.000 2.610 170 A HA -0.302 4.018 4.320 -0.000 0.000 0.299 170 A C 0.335 178.145 177.584 0.377 0.000 1.487 170 A CA 1.041 53.246 52.037 0.280 0.000 0.743 170 A CB -1.605 17.516 19.000 0.201 0.000 1.070 170 A HN 0.402 nan 8.150 nan 0.000 0.439 171 N N 0.118 118.954 118.700 0.226 0.000 2.402 171 N HA 0.165 4.905 4.740 -0.000 0.000 0.259 171 N C 1.008 176.679 175.510 0.268 0.000 1.167 171 N CA 0.507 53.643 53.050 0.144 0.000 0.949 171 N CB 0.807 39.249 38.487 -0.075 0.000 1.212 171 N HN 0.642 nan 8.380 nan 0.000 0.493 172 K N 2.591 122.937 120.400 -0.090 0.000 2.009 172 K HA -0.150 4.169 4.320 -0.000 0.000 0.210 172 K C 1.329 177.447 176.600 -0.803 0.000 1.049 172 K CA 1.526 57.362 56.287 -0.752 0.000 0.929 172 K CB 0.224 32.058 32.500 -1.110 0.000 0.714 172 K HN 0.478 nan 8.250 nan 0.000 0.440 173 Q N 0.111 119.629 119.800 -0.470 0.000 2.230 173 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 173 Q C 1.905 177.817 176.000 -0.148 0.000 0.963 173 Q CA 1.146 56.750 55.803 -0.332 0.000 0.866 173 Q CB 0.009 28.662 28.738 -0.142 0.000 0.931 173 Q HN 0.363 nan 8.270 nan 0.000 0.452 174 E N 0.043 120.242 120.200 -0.002 0.000 2.106 174 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 174 E C 1.691 178.468 176.600 0.295 0.000 0.984 174 E CA 0.712 57.210 56.400 0.163 0.000 0.806 174 E CB -0.224 29.589 29.700 0.189 0.000 0.750 174 E HN 0.371 nan 8.360 nan 0.000 0.458 175 Y N -0.113 120.315 120.300 0.214 0.000 2.163 175 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 175 Y C 1.766 177.707 175.900 0.069 0.000 1.136 175 Y CA 1.796 59.870 58.100 -0.044 0.000 1.147 175 Y CB -0.524 37.871 38.460 -0.109 0.000 0.987 175 Y HN 0.088 nan 8.280 nan 0.000 0.509 176 F N 0.533 120.291 119.950 -0.320 0.000 2.161 176 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 176 F C 2.616 178.090 175.800 -0.543 0.000 1.089 176 F CA 1.315 58.894 58.000 -0.702 0.000 1.282 176 F CB -0.250 37.883 39.000 -1.446 0.000 1.010 176 F HN 0.057 nan 8.300 nan 0.000 0.485 177 K N 0.929 121.231 120.400 -0.163 0.000 2.057 177 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 177 K C 2.088 178.615 176.600 -0.122 0.000 1.050 177 K CA 1.023 57.246 56.287 -0.106 0.000 0.935 177 K CB -0.284 32.095 32.500 -0.201 0.000 0.715 177 K HN 0.213 nan 8.250 nan 0.000 0.439 178 L N 0.740 121.892 121.223 -0.118 0.000 2.046 178 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 178 L C 2.251 179.085 176.870 -0.060 0.000 1.077 178 L CA 1.632 56.428 54.840 -0.072 0.000 0.747 178 L CB -0.742 41.138 42.059 -0.298 0.000 0.896 178 L HN 0.234 nan 8.230 nan 0.000 0.432 179 Y N 0.680 120.783 120.300 -0.328 0.000 2.097 179 Y HA -0.327 4.222 4.550 -0.000 0.000 0.282 179 Y C 2.661 178.597 175.900 0.059 0.000 1.152 179 Y CA 2.393 60.407 58.100 -0.142 0.000 1.136 179 Y CB -0.394 37.970 38.460 -0.159 0.000 0.975 179 Y HN 0.468 nan 8.280 nan 0.000 0.498 180 E N -0.615 119.653 120.200 0.114 0.000 2.085 180 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 180 E C 2.113 178.703 176.600 -0.017 0.000 0.994 180 E CA 1.888 58.346 56.400 0.097 0.000 0.801 180 E CB -0.253 29.621 29.700 0.289 0.000 0.743 180 E HN 0.386 nan 8.360 nan 0.000 0.453 181 V N 0.657 120.591 119.914 0.033 0.000 2.427 181 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 181 V C 2.281 178.419 176.094 0.074 0.000 1.051 181 V CA 2.101 64.454 62.300 0.090 0.000 1.048 181 V CB -0.523 31.433 31.823 0.221 0.000 0.666 181 V HN 0.388 nan 8.190 nan 0.000 0.456 182 T N 0.202 114.801 114.554 0.074 0.000 2.896 182 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 182 T C 2.070 176.679 174.700 -0.152 0.000 1.050 182 T CA 1.311 63.405 62.100 -0.009 0.000 1.140 182 T CB -0.299 68.657 68.868 0.147 0.000 0.877 182 T HN 0.538 nan 8.240 nan 0.000 0.457 183 A N 1.945 124.584 122.820 -0.301 0.000 1.898 183 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 183 A C 2.388 179.876 177.584 -0.159 0.000 1.181 183 A CA 1.117 52.965 52.037 -0.316 0.000 0.620 183 A CB -0.398 18.238 19.000 -0.606 0.000 0.819 183 A HN 0.368 nan 8.150 nan 0.000 0.442 184 R N -0.595 119.829 120.500 -0.125 0.000 2.115 184 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 184 R C 2.475 178.725 176.300 -0.084 0.000 1.100 184 R CA 0.930 56.982 56.100 -0.080 0.000 0.980 184 R CB -0.407 29.863 30.300 -0.050 0.000 0.875 184 R HN 0.501 nan 8.270 nan 0.000 0.445 185 A N 0.915 123.676 122.820 -0.098 0.000 1.883 185 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 185 A C 2.345 179.840 177.584 -0.148 0.000 1.186 185 A CA 1.558 53.519 52.037 -0.127 0.000 0.624 185 A CB -0.669 18.224 19.000 -0.179 0.000 0.822 185 A HN 0.103 nan 8.150 nan 0.000 0.444 186 V N 0.437 120.253 119.914 -0.162 0.000 2.295 186 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 186 V C 2.521 178.536 176.094 -0.132 0.000 1.049 186 V CA 2.183 64.378 62.300 -0.174 0.000 1.024 186 V CB -0.596 31.128 31.823 -0.166 0.000 0.648 186 V HN 0.430 nan 8.190 nan 0.000 0.447 187 K N 0.852 121.194 120.400 -0.097 0.000 2.147 187 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 187 K C 2.413 178.966 176.600 -0.078 0.000 1.049 187 K CA 1.636 57.877 56.287 -0.077 0.000 0.936 187 K CB -0.698 31.765 32.500 -0.062 0.000 0.722 187 K HN 0.684 nan 8.250 nan 0.000 0.446 188 S N 0.301 115.954 115.700 -0.078 0.000 2.447 188 S HA -0.063 4.406 4.470 -0.000 0.000 0.233 188 S C 2.117 176.676 174.600 -0.069 0.000 1.006 188 S CA 0.883 59.042 58.200 -0.068 0.000 0.957 188 S CB -0.393 62.770 63.200 -0.063 0.000 0.773 188 S HN -0.020 nan 8.310 nan 0.000 0.507 189 V N 1.240 121.105 119.914 -0.082 0.000 2.407 189 V HA 0.170 4.290 4.120 -0.000 0.000 0.245 189 V C 0.626 176.684 176.094 -0.060 0.000 1.041 189 V CA 1.459 63.714 62.300 -0.076 0.000 1.040 189 V CB -0.675 31.093 31.823 -0.092 0.000 0.671 189 V HN 0.663 nan 8.190 nan 0.000 0.455 190 D N -1.663 118.700 120.400 -0.061 0.000 2.871 190 D HA 0.265 4.905 4.640 -0.000 0.000 0.209 190 D C -2.410 173.850 176.300 -0.066 0.000 1.292 190 D CA -1.052 52.922 54.000 -0.044 0.000 0.869 190 D CB 2.214 43.011 40.800 -0.005 0.000 1.663 190 D HN -0.092 nan 8.370 nan 0.000 0.557 191 P HA -0.061 nan 4.420 nan 0.000 0.233 191 P C 0.470 177.629 177.300 -0.234 0.000 1.167 191 P CA 0.698 63.672 63.100 -0.210 0.000 0.770 191 P CB 0.199 31.720 31.700 -0.298 0.000 0.837 192 H N -0.697 118.393 119.070 0.033 0.000 2.539 192 H HA 0.240 4.796 4.556 -0.000 0.000 0.269 192 H C 0.829 176.213 175.328 0.092 0.000 0.980 192 H CA -0.142 55.939 56.048 0.055 0.000 1.152 192 H CB -0.105 29.680 29.762 0.038 0.000 1.407 192 H HN 0.183 nan 8.280 nan 0.000 0.564 193 L N 2.272 123.599 121.223 0.173 0.000 2.360 193 L HA 0.080 4.420 4.340 -0.000 0.000 0.276 193 L C 0.400 177.446 176.870 0.294 0.000 1.121 193 L CA -0.240 54.743 54.840 0.239 0.000 0.845 193 L CB 0.675 42.779 42.059 0.075 0.000 1.143 193 L HN -0.113 nan 8.230 nan 0.000 0.452 194 Q N 3.632 123.687 119.800 0.425 0.000 2.337 194 Q HA 0.307 4.647 4.340 -0.000 0.000 0.255 194 Q C -0.422 175.948 176.000 0.616 0.000 0.997 194 Q CA -0.072 55.986 55.803 0.426 0.000 0.925 194 Q CB 2.045 30.992 28.738 0.349 0.000 1.212 194 Q HN 0.447 nan 8.270 nan 0.000 0.436 195 V N 1.681 121.868 119.914 0.456 0.000 2.667 195 V HA 0.967 5.087 4.120 -0.000 0.000 0.308 195 V C -0.199 175.911 176.094 0.026 0.000 1.048 195 V CA -0.193 62.358 62.300 0.418 0.000 0.928 195 V CB 1.932 33.910 31.823 0.258 0.000 1.004 195 V HN 0.849 nan 8.190 nan 0.000 0.444 196 G N 2.542 111.196 108.800 -0.244 0.000 2.600 196 G HA2 0.806 4.766 3.960 -0.000 0.000 0.293 196 G HA3 0.806 4.766 3.960 -0.000 0.000 0.293 196 G C -0.586 174.235 174.900 -0.133 0.000 1.408 196 G CA -0.020 44.533 45.100 -0.910 0.000 0.782 196 G HN 1.484 nan 8.290 nan 0.000 0.482 197 G N -1.502 107.147 108.800 -0.252 0.000 2.490 197 G HA2 0.692 4.652 3.960 -0.000 0.000 0.308 197 G HA3 0.692 4.652 3.960 -0.000 0.000 0.308 197 G C -2.796 171.746 174.900 -0.598 0.000 1.286 197 G CA -0.059 44.885 45.100 -0.260 0.000 0.825 197 G HN 0.545 nan 8.290 nan 0.000 0.479 198 P HA 0.319 nan 4.420 nan 0.000 0.266 198 P C 0.734 177.816 177.300 -0.365 0.000 1.381 198 P CA 1.023 63.759 63.100 -0.606 0.000 0.940 198 P CB 0.924 32.225 31.700 -0.664 0.000 1.435 199 A N 0.550 123.234 122.820 -0.226 0.000 2.860 199 A HA -0.199 4.121 4.320 -0.000 0.000 0.267 199 A C 0.526 177.716 177.584 -0.656 0.000 1.421 199 A CA 0.742 52.633 52.037 -0.243 0.000 0.831 199 A CB -2.756 16.187 19.000 -0.095 0.000 1.041 199 A HN 0.534 nan 8.150 nan 0.000 0.623 200 I N -1.898 118.337 120.570 -0.559 0.000 2.581 200 I HA 0.558 4.727 4.170 -0.000 0.000 0.288 200 I C 1.159 176.912 176.117 -0.608 0.000 1.047 200 I CA -0.770 60.161 61.300 -0.615 0.000 1.374 200 I CB 0.846 38.556 38.000 -0.483 0.000 1.423 200 I HN 0.698 nan 8.210 nan 0.000 0.549 201 C N 3.437 122.428 119.300 -0.514 0.000 2.563 201 C HA 0.730 5.190 4.460 -0.000 0.000 0.358 201 C C 1.187 176.079 174.990 -0.164 0.000 1.336 201 C CA -0.224 58.636 59.018 -0.263 0.000 2.454 201 C CB -0.150 27.468 27.740 -0.203 0.000 2.448 201 C HN 1.055 nan 8.230 nan 0.000 0.670 202 G N -0.635 108.149 108.800 -0.028 0.000 2.634 202 G HA2 0.504 4.464 3.960 -0.000 0.000 0.255 202 G HA3 0.504 4.464 3.960 -0.000 0.000 0.255 202 G C 0.995 175.883 174.900 -0.020 0.000 1.205 202 G CA 0.150 45.255 45.100 0.007 0.000 0.884 202 G HN 2.453 nan 8.290 nan 0.000 0.549 203 G N -1.695 107.111 108.800 0.010 0.000 2.231 203 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.206 203 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.206 203 G C 0.548 175.465 174.900 0.028 0.000 0.996 203 G CA 0.793 45.904 45.100 0.018 0.000 0.645 203 G HN 2.133 nan 8.290 nan 0.000 0.498 204 S N -0.167 115.547 115.700 0.023 0.000 2.630 204 S HA 0.400 4.869 4.470 -0.000 0.000 0.173 204 S C 0.026 174.726 174.600 0.166 0.000 1.048 204 S CA 0.335 58.596 58.200 0.102 0.000 1.172 204 S CB 0.699 63.952 63.200 0.087 0.000 1.638 204 S HN -0.017 nan 8.310 nan 0.000 0.429 205 D N 2.663 123.141 120.400 0.130 0.000 2.350 205 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 205 D C 2.155 178.571 176.300 0.194 0.000 0.968 205 D CA 0.943 55.026 54.000 0.139 0.000 0.894 205 D CB 0.136 40.993 40.800 0.096 0.000 0.909 205 D HN 0.859 nan 8.370 nan 0.000 0.520 206 E N 0.206 120.533 120.200 0.213 0.000 2.219 206 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 206 E C 1.677 178.435 176.600 0.263 0.000 0.998 206 E CA 0.730 57.253 56.400 0.205 0.000 0.818 206 E CB -0.814 28.985 29.700 0.165 0.000 0.741 206 E HN 0.376 nan 8.360 nan 0.000 0.477 207 W N 1.209 122.571 121.300 0.104 0.000 2.342 207 W HA -0.005 4.655 4.660 -0.000 0.000 0.297 207 W C 2.413 179.046 176.519 0.191 0.000 1.213 207 W CA 1.039 58.477 57.345 0.156 0.000 1.251 207 W CB -0.391 29.102 29.460 0.054 0.000 1.136 207 W HN 0.040 nan 8.180 nan 0.000 0.526 208 I N -0.760 120.005 120.570 0.326 0.000 2.133 208 I HA -0.324 3.846 4.170 -0.000 0.000 0.238 208 I C 2.379 178.592 176.117 0.161 0.000 1.074 208 I CA 1.749 63.185 61.300 0.228 0.000 1.342 208 I CB -1.127 36.956 38.000 0.138 0.000 1.053 208 I HN -0.169 nan 8.210 nan 0.000 0.404 209 T N 0.489 115.104 114.554 0.101 0.000 2.620 209 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 209 T C 1.506 176.155 174.700 -0.084 0.000 1.044 209 T CA 2.025 64.112 62.100 -0.022 0.000 1.161 209 T CB -0.426 68.499 68.868 0.096 0.000 0.862 209 T HN 0.348 nan 8.240 nan 0.000 0.438 210 D N 0.161 120.644 120.400 0.139 0.000 2.144 210 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 210 D C 1.778 178.124 176.300 0.077 0.000 0.978 210 D CA 0.545 54.673 54.000 0.212 0.000 0.833 210 D CB -0.463 40.500 40.800 0.272 0.000 0.961 210 D HN 0.364 nan 8.370 nan 0.000 0.470 211 F N 1.702 121.592 119.950 -0.101 0.000 2.095 211 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 211 F C 2.051 177.639 175.800 -0.353 0.000 1.104 211 F CA 1.208 58.915 58.000 -0.489 0.000 1.232 211 F CB -0.377 38.537 39.000 -0.142 0.000 0.987 211 F HN -0.140 nan 8.300 nan 0.000 0.475 212 L N -0.711 120.309 121.223 -0.338 0.000 2.217 212 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 212 L C 2.467 179.249 176.870 -0.145 0.000 1.107 212 L CA 0.622 55.264 54.840 -0.330 0.000 0.783 212 L CB -0.861 41.127 42.059 -0.119 0.000 0.919 212 L HN 0.203 nan 8.230 nan 0.000 0.442 213 H N -1.307 117.738 119.070 -0.042 0.000 2.428 213 H HA -0.127 4.429 4.556 -0.000 0.000 0.296 213 H C 1.947 177.231 175.328 -0.074 0.000 1.062 213 H CA 1.050 57.080 56.048 -0.029 0.000 1.350 213 H CB -0.278 29.489 29.762 0.009 0.000 1.403 213 H HN 0.270 nan 8.280 nan 0.000 0.533 214 F N 1.189 121.012 119.950 -0.213 0.000 2.075 214 F HA -0.211 4.316 4.527 0.000 0.000 0.297 214 F C 2.294 177.942 175.800 -0.254 0.000 1.113 214 F CA 1.220 59.042 58.000 -0.297 0.000 1.218 214 F CB -0.589 37.993 39.000 -0.697 0.000 0.984 214 F HN 0.052 nan 8.300 nan 0.000 0.472 215 C N 0.676 119.776 119.300 -0.333 0.000 2.422 215 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 215 C C 3.118 178.079 174.990 -0.049 0.000 1.305 215 C CA 0.865 59.713 59.018 -0.283 0.000 1.757 215 C CB -1.971 25.496 27.740 -0.456 0.000 1.962 215 C HN 0.644 nan 8.230 nan 0.000 0.499 216 A N 0.570 123.433 122.820 0.073 0.000 1.872 216 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 216 A C 2.109 179.646 177.584 -0.078 0.000 1.187 216 A CA 1.414 53.477 52.037 0.043 0.000 0.614 216 A CB -0.534 18.464 19.000 -0.003 0.000 0.826 216 A HN 0.651 nan 8.150 nan 0.000 0.442 217 E N -0.746 119.374 120.200 -0.132 0.000 2.106 217 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 217 E C 1.798 178.277 176.600 -0.201 0.000 0.984 217 E CA 0.858 57.165 56.400 -0.155 0.000 0.806 217 E CB -0.033 29.579 29.700 -0.147 0.000 0.750 217 E HN 0.467 nan 8.360 nan 0.000 0.458 218 R N 0.048 120.354 120.500 -0.323 0.000 2.393 218 R HA 0.168 4.508 4.340 -0.000 0.000 0.244 218 R C -0.276 175.907 176.300 -0.196 0.000 0.920 218 R CA -0.225 55.690 56.100 -0.309 0.000 1.076 218 R CB 0.526 30.508 30.300 -0.529 0.000 1.119 218 R HN -0.068 nan 8.270 nan 0.000 0.524 219 R N 0.603 121.024 120.500 -0.131 0.000 3.158 219 R HA -0.137 4.203 4.340 -0.000 0.000 0.244 219 R C -0.877 175.396 176.300 -0.044 0.000 0.900 219 R CA 0.442 56.517 56.100 -0.042 0.000 0.618 219 R CB -2.241 28.042 30.300 -0.029 0.000 1.061 219 R HN 0.021 nan 8.270 nan 0.000 0.471 220 V N 2.047 121.921 119.914 -0.067 0.000 2.498 220 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 220 V C -1.451 174.645 176.094 0.003 0.000 1.048 220 V CA -1.563 60.723 62.300 -0.022 0.000 0.967 220 V CB 1.382 33.228 31.823 0.039 0.000 0.988 220 V HN 0.168 nan 8.190 nan 0.000 0.473 221 P HA 0.246 nan 4.420 nan 0.000 0.265 221 P C -0.856 176.455 177.300 0.018 0.000 1.193 221 P CA 0.176 63.276 63.100 0.001 0.000 0.765 221 P CB 0.587 32.284 31.700 -0.005 0.000 0.823 222 V N 2.881 122.735 119.914 -0.099 0.000 2.969 222 V HA 0.275 4.395 4.120 -0.000 0.000 0.304 222 V C -0.139 175.867 176.094 -0.147 0.000 1.192 222 V CA -0.357 61.863 62.300 -0.134 0.000 0.962 222 V CB 2.504 34.064 31.823 -0.439 0.000 1.045 222 V HN 0.463 nan 8.190 nan 0.000 0.428 223 D N 1.751 122.115 120.400 -0.060 0.000 2.449 223 D HA 0.241 4.881 4.640 -0.000 0.000 0.255 223 D C -0.239 176.193 176.300 0.219 0.000 1.121 223 D CA 0.778 54.839 54.000 0.101 0.000 0.830 223 D CB 1.647 42.588 40.800 0.235 0.000 1.280 223 D HN 0.500 nan 8.370 nan 0.000 0.522 224 F N -0.979 119.014 119.950 0.071 0.000 2.713 224 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 224 F C -1.441 174.388 175.800 0.048 0.000 1.141 224 F CA -1.342 56.656 58.000 -0.004 0.000 0.939 224 F CB 1.001 39.963 39.000 -0.064 0.000 1.325 224 F HN -0.388 nan 8.300 nan 0.000 0.453 225 V N 2.095 122.116 119.914 0.178 0.000 2.513 225 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 225 V C -0.393 175.853 176.094 0.253 0.000 1.035 225 V CA -0.273 62.103 62.300 0.126 0.000 0.889 225 V CB 1.573 33.444 31.823 0.080 0.000 0.988 225 V HN 1.038 nan 8.190 nan 0.000 0.440 226 S N 5.858 121.688 115.700 0.216 0.000 2.568 226 S HA 0.895 5.365 4.470 -0.000 0.000 0.302 226 S C -0.726 173.919 174.600 0.075 0.000 1.082 226 S CA -0.868 57.468 58.200 0.227 0.000 1.009 226 S CB 2.629 66.048 63.200 0.365 0.000 1.069 226 S HN 0.679 nan 8.310 nan 0.000 0.500 227 R N 0.653 121.215 120.500 0.103 0.000 2.663 227 R HA 0.349 4.689 4.340 -0.000 0.000 0.267 227 R C -1.915 174.543 176.300 0.264 0.000 1.038 227 R CA -0.412 55.734 56.100 0.076 0.000 0.886 227 R CB 1.535 31.853 30.300 0.030 0.000 1.249 227 R HN 0.938 nan 8.270 nan 0.000 0.463 228 H N 0.113 119.133 119.070 -0.084 0.000 2.533 228 H HA 0.771 5.327 4.556 -0.000 0.000 0.343 228 H C -0.613 174.705 175.328 -0.017 0.000 1.160 228 H CA -0.869 55.124 56.048 -0.092 0.000 1.218 228 H CB 1.982 31.683 29.762 -0.103 0.000 1.566 228 H HN 0.673 nan 8.280 nan 0.000 0.522 229 A N 2.315 125.153 122.820 0.029 0.000 2.429 229 A HA 0.619 4.939 4.320 -0.000 0.000 0.289 229 A C -1.762 175.765 177.584 -0.094 0.000 1.043 229 A CA -0.524 51.572 52.037 0.098 0.000 0.722 229 A CB 0.649 19.832 19.000 0.305 0.000 1.243 229 A HN 0.567 nan 8.150 nan 0.000 0.415 230 Y N 0.009 120.447 120.300 0.230 0.000 2.609 230 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 230 Y C 1.277 177.301 175.900 0.207 0.000 1.058 230 Y CA -0.027 58.221 58.100 0.247 0.000 1.055 230 Y CB 2.695 41.368 38.460 0.355 0.000 1.292 230 Y HN 0.644 nan 8.280 nan 0.000 0.476 231 T N -3.651 111.112 114.554 0.349 0.000 3.091 231 T HA 0.143 4.493 4.350 -0.000 0.000 0.277 231 T C 0.033 174.842 174.700 0.181 0.000 0.996 231 T CA -0.187 62.057 62.100 0.241 0.000 0.897 231 T CB -0.270 68.752 68.868 0.258 0.000 1.109 231 T HN 0.459 nan 8.240 nan 0.000 0.534 232 S N 1.277 117.073 115.700 0.160 0.000 2.513 232 S HA 0.515 4.985 4.470 -0.000 0.000 0.276 232 S C -0.119 174.528 174.600 0.079 0.000 1.254 232 S CA -0.913 57.299 58.200 0.020 0.000 1.053 232 S CB 1.213 64.285 63.200 -0.213 0.000 0.958 232 S HN 0.323 nan 8.310 nan 0.000 0.491 233 K N 1.617 122.062 120.400 0.076 0.000 2.230 233 K HA 0.441 4.761 4.320 -0.000 0.000 0.253 233 K C 0.713 177.359 176.600 0.077 0.000 1.008 233 K CA -0.004 56.350 56.287 0.112 0.000 0.910 233 K CB 0.241 32.806 32.500 0.109 0.000 0.994 233 K HN 0.857 nan 8.250 nan 0.000 0.495 234 A N 2.742 125.653 122.820 0.151 0.000 2.466 234 A HA 0.159 4.479 4.320 -0.000 0.000 0.238 234 A C -2.149 175.441 177.584 0.010 0.000 1.074 234 A CA -0.979 51.139 52.037 0.135 0.000 0.774 234 A CB -0.535 18.551 19.000 0.144 0.000 1.015 234 A HN 0.402 nan 8.150 nan 0.000 0.498 235 P HA 0.126 nan 4.420 nan 0.000 0.265 235 P C -0.184 177.016 177.300 -0.166 0.000 1.193 235 P CA 0.609 63.572 63.100 -0.229 0.000 0.765 235 P CB 0.272 31.727 31.700 -0.409 0.000 0.823 236 H N 1.100 120.160 119.070 -0.016 0.000 2.654 236 H HA 0.386 4.942 4.556 -0.000 0.000 0.264 236 H C 0.325 175.661 175.328 0.014 0.000 0.954 236 H CA 0.074 56.120 56.048 -0.003 0.000 1.199 236 H CB 0.364 30.129 29.762 0.006 0.000 1.446 236 H HN 0.209 nan 8.280 nan 0.000 0.516 237 K N 0.373 120.659 120.400 -0.189 0.000 2.508 237 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 237 K C -1.534 175.070 176.600 0.007 0.000 0.949 237 K CA -0.933 55.372 56.287 0.031 0.000 0.834 237 K CB 1.967 34.584 32.500 0.196 0.000 1.365 237 K HN 0.078 nan 8.250 nan 0.000 0.437 238 K N 1.399 121.834 120.400 0.059 0.000 2.464 238 K HA 0.344 4.663 4.320 -0.000 0.000 0.253 238 K C -0.932 175.737 176.600 0.114 0.000 0.933 238 K CA -0.829 55.492 56.287 0.056 0.000 0.801 238 K CB 2.247 34.739 32.500 -0.014 0.000 1.271 238 K HN 0.880 nan 8.250 nan 0.000 0.430 239 T N -2.032 112.576 114.554 0.090 0.000 2.841 239 T HA 0.344 4.694 4.350 -0.000 0.000 0.276 239 T C 1.099 175.786 174.700 -0.022 0.000 1.003 239 T CA -0.785 61.327 62.100 0.020 0.000 0.995 239 T CB 0.280 69.099 68.868 -0.083 0.000 1.260 239 T HN 0.504 nan 8.240 nan 0.000 0.581 240 F N -0.436 119.515 119.950 0.002 0.000 2.494 240 F HA 0.249 4.775 4.527 -0.000 0.000 0.298 240 F C 1.779 177.534 175.800 -0.075 0.000 1.106 240 F CA 1.007 58.998 58.000 -0.015 0.000 1.452 240 F CB -0.505 38.483 39.000 -0.020 0.000 1.085 240 F HN 0.701 nan 8.300 nan 0.000 0.569 241 E N -1.464 118.290 120.200 -0.743 0.000 2.364 241 E HA 0.216 4.566 4.350 -0.000 0.000 0.203 241 E C -0.440 175.813 176.600 -0.578 0.000 0.888 241 E CA 0.017 55.892 56.400 -0.874 0.000 0.989 241 E CB 0.292 28.988 29.700 -1.673 0.000 0.985 241 E HN 0.469 nan 8.360 nan 0.000 0.499 242 Y N -0.899 119.239 120.300 -0.270 0.000 2.545 242 Y HA 0.399 4.949 4.550 -0.000 0.000 0.348 242 Y C -0.949 174.895 175.900 -0.093 0.000 1.002 242 Y CA -1.319 56.595 58.100 -0.311 0.000 1.039 242 Y CB 1.594 39.697 38.460 -0.595 0.000 1.271 242 Y HN -0.137 nan 8.280 nan 0.000 0.467 243 Y N 1.474 121.651 120.300 -0.205 0.000 2.331 243 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 243 Y C -0.930 174.734 175.900 -0.393 0.000 0.992 243 Y CA -1.122 56.837 58.100 -0.235 0.000 1.121 243 Y CB 1.352 39.715 38.460 -0.161 0.000 1.184 243 Y HN 0.504 nan 8.280 nan 0.000 0.469 244 Y N 2.391 122.612 120.300 -0.132 0.000 2.342 244 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 244 Y C -0.263 175.353 175.900 -0.474 0.000 1.067 244 Y CA -0.683 57.249 58.100 -0.280 0.000 1.128 244 Y CB 1.699 40.003 38.460 -0.261 0.000 1.200 244 Y HN 0.484 nan 8.280 nan 0.000 0.464 245 Q N 1.740 121.490 119.800 -0.083 0.000 2.345 245 Q HA 0.302 4.642 4.340 -0.000 0.000 0.275 245 Q C -1.341 174.749 176.000 0.150 0.000 1.063 245 Q CA -1.077 54.707 55.803 -0.032 0.000 0.819 245 Q CB 2.759 31.416 28.738 -0.136 0.000 1.356 245 Q HN 0.601 nan 8.270 nan 0.000 0.418 246 E N 1.447 121.789 120.200 0.236 0.000 2.373 246 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 246 E C -0.843 175.802 176.600 0.075 0.000 1.073 246 E CA -0.074 56.402 56.400 0.126 0.000 0.894 246 E CB 0.847 30.597 29.700 0.083 0.000 1.008 246 E HN 0.307 nan 8.360 nan 0.000 0.420 247 L N 2.449 123.716 121.223 0.073 0.000 2.346 247 L HA 0.318 4.658 4.340 -0.000 0.000 0.274 247 L C 0.279 177.232 176.870 0.138 0.000 1.007 247 L CA -0.934 53.960 54.840 0.091 0.000 0.818 247 L CB 1.491 43.592 42.059 0.070 0.000 1.284 247 L HN 0.408 nan 8.230 nan 0.000 0.424 248 E N 2.318 122.615 120.200 0.161 0.000 2.345 248 E HA 0.317 4.667 4.350 -0.000 0.000 0.259 248 E C -2.317 174.420 176.600 0.228 0.000 1.117 248 E CA -1.627 54.867 56.400 0.157 0.000 0.913 248 E CB 0.402 30.180 29.700 0.130 0.000 1.057 248 E HN 0.265 nan 8.360 nan 0.000 0.432 249 P HA 0.106 nan 4.420 nan 0.000 0.274 249 P C -2.109 175.160 177.300 -0.053 0.000 1.256 249 P CA -1.288 61.833 63.100 0.036 0.000 0.795 249 P CB -0.266 31.428 31.700 -0.009 0.000 1.038 250 P HA -0.125 nan 4.420 nan 0.000 0.220 250 P C 1.420 178.618 177.300 -0.170 0.000 1.148 250 P CA 1.308 64.176 63.100 -0.387 0.000 0.803 250 P CB -0.109 31.239 31.700 -0.587 0.000 0.782 251 E N -0.084 120.042 120.200 -0.123 0.000 2.160 251 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 251 E C 1.746 178.290 176.600 -0.094 0.000 0.991 251 E CA 0.898 57.242 56.400 -0.094 0.000 0.810 251 E CB -0.699 28.968 29.700 -0.056 0.000 0.742 251 E HN 0.331 nan 8.360 nan 0.000 0.466 252 D N 0.419 120.789 120.400 -0.049 0.000 2.116 252 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 252 D C 2.070 178.326 176.300 -0.073 0.000 0.998 252 D CA 1.194 55.180 54.000 -0.024 0.000 0.836 252 D CB -0.034 40.792 40.800 0.044 0.000 0.951 252 D HN 0.205 nan 8.370 nan 0.000 0.449 253 M N 0.078 119.611 119.600 -0.111 0.000 2.099 253 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 253 M C 2.368 178.303 176.300 -0.608 0.000 1.067 253 M CA 1.005 56.140 55.300 -0.275 0.000 1.124 253 M CB -0.027 32.422 32.600 -0.252 0.000 1.353 253 M HN -0.005 nan 8.290 nan 0.000 0.410 254 L N 0.010 120.902 121.223 -0.552 0.000 2.079 254 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 254 L C 2.312 178.924 176.870 -0.430 0.000 1.081 254 L CA 1.332 55.848 54.840 -0.541 0.000 0.752 254 L CB -0.769 41.122 42.059 -0.279 0.000 0.896 254 L HN 0.348 nan 8.230 nan 0.000 0.433 255 E N -0.053 119.979 120.200 -0.281 0.000 2.152 255 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 255 E C 2.216 178.744 176.600 -0.121 0.000 0.983 255 E CA 0.935 57.215 56.400 -0.198 0.000 0.818 255 E CB 0.066 29.696 29.700 -0.116 0.000 0.758 255 E HN 0.422 nan 8.360 nan 0.000 0.467 256 Q N -0.942 118.806 119.800 -0.086 0.000 2.079 256 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 256 Q C 1.730 177.823 176.000 0.154 0.000 0.974 256 Q CA 1.175 57.000 55.803 0.036 0.000 0.840 256 Q CB -0.181 28.602 28.738 0.075 0.000 0.898 256 Q HN 0.300 nan 8.270 nan 0.000 0.430 257 F N 1.338 121.212 119.950 -0.127 0.000 2.069 257 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 257 F C 2.308 178.024 175.800 -0.140 0.000 1.113 257 F CA 1.278 59.209 58.000 -0.116 0.000 1.214 257 F CB -0.837 38.084 39.000 -0.130 0.000 0.978 257 F HN 0.039 nan 8.300 nan 0.000 0.474 258 K N -0.436 119.897 120.400 -0.112 0.000 2.209 258 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 258 K C 1.842 178.401 176.600 -0.068 0.000 1.048 258 K CA 1.629 57.772 56.287 -0.239 0.000 0.940 258 K CB -0.122 32.040 32.500 -0.563 0.000 0.729 258 K HN 0.172 nan 8.250 nan 0.000 0.451 259 T N 0.070 114.605 114.554 -0.032 0.000 2.896 259 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 259 T C 1.671 176.391 174.700 0.034 0.000 1.050 259 T CA 1.060 63.164 62.100 0.006 0.000 1.140 259 T CB 0.140 69.017 68.868 0.015 0.000 0.877 259 T HN -0.002 nan 8.240 nan 0.000 0.457 260 V N 1.425 121.368 119.914 0.048 0.000 2.591 260 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 260 V C 2.547 178.669 176.094 0.046 0.000 1.053 260 V CA 1.162 63.493 62.300 0.052 0.000 1.068 260 V CB -0.449 31.405 31.823 0.053 0.000 0.689 260 V HN 0.213 nan 8.190 nan 0.000 0.462 261 R N 1.644 122.174 120.500 0.049 0.000 2.073 261 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 261 R C 2.202 178.533 176.300 0.051 0.000 1.134 261 R CA 2.059 58.192 56.100 0.056 0.000 0.952 261 R CB -1.068 29.287 30.300 0.091 0.000 0.850 261 R HN 0.396 nan 8.270 nan 0.000 0.433 262 A N 0.582 123.430 122.820 0.046 0.000 1.908 262 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 262 A C 2.327 179.934 177.584 0.039 0.000 1.181 262 A CA 1.712 53.773 52.037 0.040 0.000 0.627 262 A CB -0.740 18.279 19.000 0.033 0.000 0.818 262 A HN 0.386 nan 8.150 nan 0.000 0.445 263 L N -0.817 120.432 121.223 0.043 0.000 2.131 263 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 263 L C 2.392 179.286 176.870 0.040 0.000 1.092 263 L CA 1.104 55.971 54.840 0.046 0.000 0.759 263 L CB -0.441 41.651 42.059 0.055 0.000 0.903 263 L HN 0.400 nan 8.230 nan 0.000 0.435 264 I N -0.832 119.763 120.570 0.042 0.000 2.315 264 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 264 I C 2.614 178.749 176.117 0.029 0.000 1.117 264 I CA 0.947 62.273 61.300 0.044 0.000 1.404 264 I CB -0.310 37.720 38.000 0.050 0.000 1.071 264 I HN 0.179 nan 8.210 nan 0.000 0.419 265 R N 0.759 121.271 120.500 0.020 0.000 2.120 265 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 265 R C 1.850 178.145 176.300 -0.008 0.000 1.123 265 R CA 1.102 57.199 56.100 -0.005 0.000 0.975 265 R CB -0.394 29.911 30.300 0.008 0.000 0.866 265 R HN 0.541 nan 8.270 nan 0.000 0.446 266 Q N 0.629 120.438 119.800 0.016 0.000 2.403 266 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 266 Q C 0.760 176.786 176.000 0.042 0.000 0.932 266 Q CA 0.213 56.032 55.803 0.027 0.000 0.945 266 Q CB 0.533 29.297 28.738 0.043 0.000 1.045 266 Q HN 0.189 nan 8.270 nan 0.000 0.511 267 S N 0.218 115.935 115.700 0.030 0.000 2.713 267 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 267 S C -2.110 172.493 174.600 0.003 0.000 1.168 267 S CA -1.355 56.869 58.200 0.040 0.000 0.994 267 S CB 0.777 63.982 63.200 0.008 0.000 1.054 267 S HN -0.175 nan 8.310 nan 0.000 0.555 268 P HA 0.268 nan 4.420 nan 0.000 0.245 268 P C -0.711 176.276 177.300 -0.522 0.000 1.212 268 P CA 0.434 63.383 63.100 -0.252 0.000 0.774 268 P CB -0.331 31.189 31.700 -0.299 0.000 0.999 269 F N 0.499 120.417 119.950 -0.053 0.000 2.531 269 F HA 0.336 4.863 4.527 -0.000 0.000 0.333 269 F C -1.586 174.174 175.800 -0.065 0.000 1.292 269 F CA -2.191 55.784 58.000 -0.043 0.000 1.184 269 F CB 1.315 40.294 39.000 -0.036 0.000 1.426 269 F HN -0.129 nan 8.300 nan 0.000 0.559 270 P HA -0.135 nan 4.420 nan 0.000 0.226 270 P C 0.819 178.017 177.300 -0.170 0.000 1.153 270 P CA 1.476 64.471 63.100 -0.174 0.000 0.777 270 P CB 0.187 31.666 31.700 -0.369 0.000 0.794 271 H N -1.243 117.885 119.070 0.098 0.000 2.594 271 H HA 0.279 4.835 4.556 -0.000 0.000 0.279 271 H C 0.782 176.156 175.328 0.077 0.000 1.042 271 H CA -0.442 55.653 56.048 0.078 0.000 1.177 271 H CB -0.004 29.803 29.762 0.075 0.000 1.524 271 H HN 0.162 nan 8.280 nan 0.000 0.537 272 L N 3.055 124.382 121.223 0.175 0.000 2.410 272 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 272 L C -1.846 175.062 176.870 0.063 0.000 1.152 272 L CA -1.677 53.234 54.840 0.120 0.000 0.855 272 L CB 0.372 42.481 42.059 0.084 0.000 1.129 272 L HN -0.122 nan 8.230 nan 0.000 0.463 273 P HA 0.007 nan 4.420 nan 0.000 0.266 273 P C -0.850 176.328 177.300 -0.203 0.000 1.195 273 P CA -0.249 62.790 63.100 -0.101 0.000 0.768 273 P CB 0.552 32.162 31.700 -0.150 0.000 0.838 274 L N 4.898 125.984 121.223 -0.229 0.000 2.298 274 L HA 0.356 4.695 4.340 -0.000 0.000 0.284 274 L C -0.943 175.801 176.870 -0.210 0.000 1.013 274 L CA -0.324 54.409 54.840 -0.179 0.000 0.824 274 L CB 0.078 42.087 42.059 -0.083 0.000 1.221 274 L HN 0.351 nan 8.230 nan 0.000 0.418 275 H N 6.698 125.787 119.070 0.031 0.000 2.623 275 H HA 0.373 4.929 4.556 -0.000 0.000 0.299 275 H C -0.247 175.040 175.328 -0.069 0.000 1.052 275 H CA -0.978 55.047 56.048 -0.039 0.000 1.231 275 H CB 1.176 30.934 29.762 -0.007 0.000 1.389 275 H HN 0.413 nan 8.280 nan 0.000 0.469 276 I N 4.195 124.746 120.570 -0.031 0.000 2.453 276 I HA -0.070 4.100 4.170 -0.000 0.000 0.300 276 I C 1.560 177.633 176.117 -0.074 0.000 1.159 276 I CA 0.193 61.446 61.300 -0.078 0.000 1.379 276 I CB -0.852 37.005 38.000 -0.239 0.000 1.460 276 I HN 0.520 nan 8.210 nan 0.000 0.601 277 T N 1.807 116.258 114.554 -0.171 0.000 3.160 277 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 277 T C 0.544 174.945 174.700 -0.500 0.000 1.147 277 T CA 0.270 62.134 62.100 -0.394 0.000 1.064 277 T CB -0.004 68.563 68.868 -0.502 0.000 0.949 277 T HN 0.580 nan 8.240 nan 0.000 0.526 278 E N 0.167 120.055 120.200 -0.519 0.000 2.335 278 E HA 0.528 4.877 4.350 -0.000 0.000 0.280 278 E C -1.789 174.636 176.600 -0.293 0.000 0.918 278 E CA -1.197 54.891 56.400 -0.520 0.000 0.765 278 E CB 2.228 31.336 29.700 -0.985 0.000 1.218 278 E HN 0.527 nan 8.360 nan 0.000 0.425 279 Y N 0.925 120.984 120.300 -0.402 0.000 2.558 279 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 279 Y C -1.420 174.263 175.900 -0.362 0.000 1.125 279 Y CA -0.547 57.279 58.100 -0.455 0.000 1.039 279 Y CB 1.695 40.168 38.460 0.021 0.000 1.331 279 Y HN 0.638 nan 8.280 nan 0.000 0.456 280 N N -0.437 118.084 118.700 -0.298 0.000 3.339 280 N HA 0.296 5.036 4.740 -0.000 0.000 0.275 280 N C 0.200 175.868 175.510 0.263 0.000 1.514 280 N CA -0.163 52.881 53.050 -0.009 0.000 0.879 280 N CB 1.463 39.977 38.487 0.046 0.000 1.557 280 N HN 0.869 nan 8.380 nan 0.000 0.524 281 T N -1.381 113.277 114.554 0.173 0.000 2.564 281 T HA -0.048 4.302 4.350 -0.000 0.000 0.259 281 T C 1.105 175.909 174.700 0.173 0.000 1.087 281 T CA 1.029 63.112 62.100 -0.029 0.000 1.184 281 T CB -0.626 68.068 68.868 -0.291 0.000 0.864 281 T HN 0.346 nan 8.240 nan 0.000 0.403 282 S N 1.045 116.837 115.700 0.154 0.000 2.585 282 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 282 S C 0.388 175.131 174.600 0.238 0.000 1.241 282 S CA -0.977 57.212 58.200 -0.019 0.000 1.041 282 S CB 0.673 63.681 63.200 -0.320 0.000 0.987 282 S HN 0.567 nan 8.310 nan 0.000 0.512 283 Y N 2.223 122.487 120.300 -0.061 0.000 2.470 283 Y HA 0.476 5.025 4.550 -0.000 0.000 0.284 283 Y C 0.679 176.743 175.900 0.273 0.000 1.188 283 Y CA -0.758 57.123 58.100 -0.365 0.000 1.269 283 Y CB -0.738 37.093 38.460 -1.048 0.000 1.094 283 Y HN 0.450 nan 8.280 nan 0.000 0.518 284 S N 2.993 118.811 115.700 0.197 0.000 2.451 284 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 284 S C -1.947 172.412 174.600 -0.403 0.000 1.116 284 S CA -1.838 56.387 58.200 0.041 0.000 1.093 284 S CB 1.179 64.332 63.200 -0.078 0.000 1.017 284 S HN 0.128 nan 8.310 nan 0.000 0.482 285 P HA 0.148 nan 4.420 nan 0.000 0.253 285 P C 0.348 177.401 177.300 -0.413 0.000 1.281 285 P CA 0.330 62.871 63.100 -0.932 0.000 0.792 285 P CB -0.638 30.881 31.700 -0.301 0.000 1.193 286 I N -4.670 115.709 120.570 -0.319 0.000 3.376 286 I HA 0.428 4.598 4.170 -0.000 0.000 0.326 286 I C -0.404 175.595 176.117 -0.196 0.000 1.538 286 I CA -0.707 60.489 61.300 -0.174 0.000 0.989 286 I CB -0.123 37.780 38.000 -0.162 0.000 1.413 286 I HN -0.292 nan 8.210 nan 0.000 0.547 287 N N 2.994 121.495 118.700 -0.332 0.000 2.457 287 N HA 0.398 5.138 4.740 -0.000 0.000 0.250 287 N C -1.911 173.305 175.510 -0.491 0.000 0.982 287 N CA -2.246 50.540 53.050 -0.440 0.000 0.941 287 N CB 1.925 40.116 38.487 -0.494 0.000 1.120 287 N HN -0.057 nan 8.380 nan 0.000 0.505 288 P HA -0.162 nan 4.420 nan 0.000 0.222 288 P C 1.461 178.485 177.300 -0.460 0.000 1.142 288 P CA 0.524 63.368 63.100 -0.425 0.000 0.788 288 P CB 0.496 31.963 31.700 -0.389 0.000 0.767 289 V N -0.183 119.473 119.914 -0.430 0.000 2.392 289 V HA -0.296 3.823 4.120 -0.000 0.000 0.249 289 V C 2.058 177.952 176.094 -0.333 0.000 1.059 289 V CA 2.054 64.125 62.300 -0.381 0.000 1.051 289 V CB -1.075 30.562 31.823 -0.309 0.000 0.658 289 V HN 0.214 nan 8.190 nan 0.000 0.455 290 H N 0.325 119.236 119.070 -0.265 0.000 2.466 290 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 290 H C 1.823 176.996 175.328 -0.258 0.000 1.113 290 H CA 1.821 57.743 56.048 -0.211 0.000 1.273 290 H CB -0.401 29.222 29.762 -0.232 0.000 1.371 290 H HN 0.568 nan 8.280 nan 0.000 0.528 291 D N 0.439 120.652 120.400 -0.311 0.000 2.340 291 D HA -0.005 4.634 4.640 -0.000 0.000 0.220 291 D C 1.110 177.070 176.300 -0.567 0.000 1.039 291 D CA 0.353 54.097 54.000 -0.425 0.000 0.866 291 D CB 0.246 40.697 40.800 -0.581 0.000 0.913 291 D HN 0.442 nan 8.370 nan 0.000 0.523 292 T N -3.393 110.850 114.554 -0.517 0.000 2.937 292 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 292 T C 1.331 175.933 174.700 -0.163 0.000 1.012 292 T CA -0.455 61.362 62.100 -0.473 0.000 0.997 292 T CB 2.143 70.677 68.868 -0.556 0.000 1.136 292 T HN -0.154 nan 8.240 nan 0.000 0.551 293 A N 0.227 123.017 122.820 -0.051 0.000 2.014 293 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 293 A C 2.146 179.767 177.584 0.061 0.000 1.163 293 A CA 1.177 53.241 52.037 0.044 0.000 0.652 293 A CB -1.048 18.011 19.000 0.099 0.000 0.808 293 A HN 0.898 nan 8.150 nan 0.000 0.449 294 L N 0.101 121.344 121.223 0.034 0.000 2.017 294 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 294 L C 2.263 179.202 176.870 0.114 0.000 1.073 294 L CA 2.161 57.050 54.840 0.082 0.000 0.745 294 L CB -0.509 41.580 42.059 0.051 0.000 0.894 294 L HN 0.503 nan 8.230 nan 0.000 0.432 295 N N -0.127 118.598 118.700 0.042 0.000 2.060 295 N HA -0.286 4.454 4.740 -0.000 0.000 0.195 295 N C 1.791 177.380 175.510 0.131 0.000 1.028 295 N CA 1.862 54.956 53.050 0.073 0.000 0.861 295 N CB -0.109 38.404 38.487 0.043 0.000 1.029 295 N HN 0.568 nan 8.380 nan 0.000 0.428 296 A N 0.874 123.746 122.820 0.086 0.000 1.883 296 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 296 A C 2.426 180.061 177.584 0.085 0.000 1.186 296 A CA 2.205 54.285 52.037 0.072 0.000 0.624 296 A CB -1.023 18.014 19.000 0.062 0.000 0.822 296 A HN 0.472 nan 8.150 nan 0.000 0.444 297 A N -1.788 121.118 122.820 0.142 0.000 1.902 297 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 297 A C 2.162 179.799 177.584 0.089 0.000 1.181 297 A CA 1.621 53.758 52.037 0.168 0.000 0.623 297 A CB -0.892 18.258 19.000 0.250 0.000 0.818 297 A HN 0.714 nan 8.150 nan 0.000 0.443 298 Y N -0.266 120.057 120.300 0.037 0.000 2.128 298 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 298 Y C 2.053 177.935 175.900 -0.029 0.000 1.154 298 Y CA 1.992 60.113 58.100 0.035 0.000 1.149 298 Y CB -0.153 38.354 38.460 0.079 0.000 0.976 298 Y HN 0.267 nan 8.280 nan 0.000 0.505 299 I N 0.135 120.871 120.570 0.278 0.000 2.439 299 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 299 I C 2.551 178.562 176.117 -0.176 0.000 1.139 299 I CA 1.283 62.697 61.300 0.190 0.000 1.438 299 I CB -0.801 37.340 38.000 0.235 0.000 1.085 299 I HN 0.307 nan 8.210 nan 0.000 0.427 300 A N 0.274 122.871 122.820 -0.373 0.000 1.940 300 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 300 A C 2.379 179.298 177.584 -1.108 0.000 1.176 300 A CA 1.918 53.520 52.037 -0.724 0.000 0.631 300 A CB -0.557 18.067 19.000 -0.627 0.000 0.814 300 A HN 0.294 nan 8.150 nan 0.000 0.446 301 R N 0.278 120.149 120.500 -1.048 0.000 2.094 301 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 301 R C 1.745 177.882 176.300 -0.271 0.000 1.137 301 R CA 2.180 57.968 56.100 -0.519 0.000 0.943 301 R CB -0.670 29.529 30.300 -0.168 0.000 0.850 301 R HN 0.468 nan 8.270 nan 0.000 0.433 302 I N 0.618 121.067 120.570 -0.201 0.000 2.226 302 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 302 I C 2.240 178.323 176.117 -0.056 0.000 1.100 302 I CA 1.146 62.375 61.300 -0.119 0.000 1.374 302 I CB -1.139 36.865 38.000 0.008 0.000 1.057 302 I HN 0.210 nan 8.210 nan 0.000 0.413 303 L N 0.012 121.115 121.223 -0.199 0.000 2.131 303 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 303 L C 2.694 179.507 176.870 -0.094 0.000 1.092 303 L CA 1.284 55.922 54.840 -0.337 0.000 0.759 303 L CB -0.576 40.548 42.059 -1.560 0.000 0.903 303 L HN 0.240 nan 8.230 nan 0.000 0.435 304 S N -0.529 115.146 115.700 -0.040 0.000 2.402 304 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 304 S C 1.680 176.462 174.600 0.303 0.000 1.021 304 S CA 1.381 59.753 58.200 0.287 0.000 0.974 304 S CB 0.106 63.465 63.200 0.264 0.000 0.800 304 S HN 0.505 nan 8.310 nan 0.000 0.484 305 E N -1.130 119.166 120.200 0.159 0.000 2.508 305 E HA 0.189 4.539 4.350 -0.000 0.000 0.217 305 E C 1.948 178.542 176.600 -0.011 0.000 0.896 305 E CA 0.361 56.820 56.400 0.099 0.000 1.118 305 E CB -0.079 29.685 29.700 0.106 0.000 1.133 305 E HN 0.510 nan 8.360 nan 0.000 0.526 306 G N 1.358 110.062 108.800 -0.159 0.000 2.450 306 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 306 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 306 G C 1.481 176.184 174.900 -0.328 0.000 1.130 306 G CA 0.928 45.763 45.100 -0.441 0.000 0.760 306 G HN 0.341 nan 8.290 nan 0.000 0.557 307 G N 0.334 109.093 108.800 -0.068 0.000 2.559 307 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 307 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 307 G C 1.264 176.119 174.900 -0.076 0.000 1.126 307 G CA 0.945 46.113 45.100 0.113 0.000 0.778 307 G HN 0.322 nan 8.290 nan 0.000 0.543 308 D N -0.507 119.725 120.400 -0.281 0.000 2.218 308 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 308 D C 1.402 177.325 176.300 -0.627 0.000 0.976 308 D CA 0.910 54.573 54.000 -0.563 0.000 0.853 308 D CB -0.041 40.132 40.800 -1.045 0.000 0.939 308 D HN 0.617 nan 8.370 nan 0.000 0.481 309 Y N -1.172 119.144 120.300 0.026 0.000 2.526 309 Y HA 0.197 4.747 4.550 -0.000 0.000 0.265 309 Y C 0.718 176.597 175.900 -0.036 0.000 1.092 309 Y CA -0.510 57.602 58.100 0.021 0.000 1.277 309 Y CB 0.774 39.283 38.460 0.081 0.000 1.228 309 Y HN -0.223 nan 8.280 nan 0.000 0.507 310 V N -3.167 116.764 119.914 0.028 0.000 3.001 310 V HA 0.418 4.538 4.120 -0.000 0.000 0.314 310 V C 0.032 176.121 176.094 -0.009 0.000 1.099 310 V CA -0.887 61.373 62.300 -0.066 0.000 0.989 310 V CB 2.246 33.887 31.823 -0.302 0.000 1.040 310 V HN 0.036 nan 8.190 nan 0.000 0.434 311 D N 1.389 121.778 120.400 -0.018 0.000 2.194 311 D HA 0.054 4.694 4.640 -0.000 0.000 0.204 311 D C 0.874 177.138 176.300 -0.060 0.000 0.964 311 D CA 1.800 55.777 54.000 -0.038 0.000 0.846 311 D CB 0.646 41.416 40.800 -0.050 0.000 0.962 311 D HN 0.859 nan 8.370 nan 0.000 0.490 312 S N -0.084 115.664 115.700 0.079 0.000 2.550 312 S HA 0.564 5.033 4.470 -0.000 0.000 0.270 312 S C -1.315 173.437 174.600 0.254 0.000 1.145 312 S CA -1.055 57.211 58.200 0.110 0.000 0.852 312 S CB 1.498 64.671 63.200 -0.045 0.000 1.119 312 S HN 0.055 nan 8.310 nan 0.000 0.465 313 F N -0.571 119.392 119.950 0.022 0.000 2.579 313 F HA 0.795 5.321 4.527 -0.000 0.000 0.325 313 F C -0.336 175.689 175.800 0.375 0.000 1.162 313 F CA -1.217 56.800 58.000 0.028 0.000 0.946 313 F CB 1.392 40.275 39.000 -0.194 0.000 1.211 313 F HN 0.584 nan 8.300 nan 0.000 0.447 314 S N 3.912 119.842 115.700 0.383 0.000 2.423 314 S HA 0.322 4.792 4.470 -0.000 0.000 0.317 314 S C -1.009 173.687 174.600 0.161 0.000 1.065 314 S CA -0.381 57.930 58.200 0.185 0.000 1.111 314 S CB -0.054 63.114 63.200 -0.055 0.000 0.968 314 S HN 0.619 nan 8.310 nan 0.000 0.474 315 Y N 5.801 126.036 120.300 -0.108 0.000 2.650 315 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 315 Y C -0.012 175.683 175.900 -0.342 0.000 1.165 315 Y CA -0.040 57.748 58.100 -0.519 0.000 1.473 315 Y CB 0.320 38.536 38.460 -0.407 0.000 1.224 315 Y HN 0.729 nan 8.280 nan 0.000 0.533 316 W N 9.856 130.531 121.300 -1.040 0.000 2.360 316 W HA 0.296 4.956 4.660 -0.000 0.000 0.344 316 W C -0.885 174.961 176.519 -1.121 0.000 1.025 316 W CA -0.132 56.664 57.345 -0.916 0.000 1.480 316 W CB 0.659 29.604 29.460 -0.859 0.000 1.350 316 W HN 0.756 nan 8.180 nan 0.000 0.382 317 T N 1.117 115.200 114.554 -0.785 0.000 2.696 317 T HA 0.337 4.687 4.350 -0.000 0.000 0.291 317 T C 0.508 175.080 174.700 -0.214 0.000 1.095 317 T CA -0.687 61.065 62.100 -0.581 0.000 1.026 317 T CB 1.099 69.457 68.868 -0.851 0.000 1.390 317 T HN 0.313 nan 8.240 nan 0.000 0.513 318 F N -0.144 119.578 119.950 -0.381 0.000 2.558 318 F HA 0.523 5.050 4.527 -0.000 0.000 0.298 318 F C 0.602 176.274 175.800 -0.213 0.000 1.119 318 F CA 0.125 57.946 58.000 -0.298 0.000 1.451 318 F CB 0.024 38.811 39.000 -0.356 0.000 1.091 318 F HN 0.622 nan 8.300 nan 0.000 0.563 319 S N -0.215 114.851 115.700 -1.057 0.000 2.535 319 S HA 0.219 4.689 4.470 -0.000 0.000 0.272 319 S C -0.278 173.910 174.600 -0.687 0.000 1.149 319 S CA -0.750 56.804 58.200 -1.077 0.000 0.888 319 S CB 1.077 63.089 63.200 -1.980 0.000 1.110 319 S HN 0.127 nan 8.310 nan 0.000 0.463 320 D N 1.729 121.839 120.400 -0.482 0.000 2.392 320 D HA 0.029 4.669 4.640 -0.000 0.000 0.228 320 D C 0.541 176.708 176.300 -0.222 0.000 1.003 320 D CA 0.628 54.453 54.000 -0.292 0.000 0.917 320 D CB -0.081 40.621 40.800 -0.163 0.000 0.890 320 D HN 0.339 nan 8.370 nan 0.000 0.532 321 V N 1.895 121.590 119.914 -0.365 0.000 2.400 321 V HA 0.080 4.200 4.120 -0.000 0.000 0.263 321 V C -0.263 175.836 176.094 0.009 0.000 1.026 321 V CA 0.310 62.484 62.300 -0.210 0.000 1.077 321 V CB -0.871 30.819 31.823 -0.221 0.000 1.054 321 V HN -0.049 nan 8.190 nan 0.000 0.477 322 F N 3.096 122.934 119.950 -0.186 0.000 2.690 322 F HA 0.387 4.914 4.527 -0.000 0.000 0.311 322 F C 0.314 176.059 175.800 -0.091 0.000 1.111 322 F CA -0.625 57.294 58.000 -0.136 0.000 1.003 322 F CB 2.124 41.044 39.000 -0.134 0.000 1.283 322 F HN 0.423 nan 8.300 nan 0.000 0.442 323 E N 2.544 122.619 120.200 -0.207 0.000 2.846 323 E HA 0.074 4.423 4.350 -0.000 0.000 0.211 323 E C 0.562 177.238 176.600 0.128 0.000 0.975 323 E CA 0.052 56.446 56.400 -0.010 0.000 1.211 323 E CB 0.695 30.468 29.700 0.122 0.000 1.052 323 E HN 0.721 nan 8.360 nan 0.000 0.487 324 E N 0.752 120.859 120.200 -0.156 0.000 2.118 324 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 324 E C 1.038 177.663 176.600 0.043 0.000 0.992 324 E CA 0.882 57.117 56.400 -0.274 0.000 0.804 324 E CB 0.166 29.437 29.700 -0.715 0.000 0.741 324 E HN 0.194 nan 8.360 nan 0.000 0.458 325 M N 1.554 121.182 119.600 0.048 0.000 2.972 325 M HA 0.135 4.614 4.480 -0.000 0.000 0.323 325 M C -0.737 175.485 176.300 -0.131 0.000 1.213 325 M CA -0.119 55.185 55.300 0.008 0.000 0.935 325 M CB 0.209 32.786 32.600 -0.037 0.000 1.289 325 M HN -0.052 nan 8.290 nan 0.000 0.525 326 D N 0.183 120.394 120.400 -0.315 0.000 10.753 326 D HA -0.146 4.493 4.640 -0.000 0.000 0.356 326 D C -0.777 175.248 176.300 -0.459 0.000 3.118 326 D CA 0.317 53.827 54.000 -0.816 0.000 2.600 326 D CB 0.629 41.078 40.800 -0.586 0.000 1.206 326 D HN 0.100 nan 8.370 nan 0.000 0.947 327 V N 2.348 121.995 119.914 -0.445 0.000 2.694 327 V HA 0.143 4.263 4.120 -0.000 0.000 0.306 327 V C -1.432 174.522 176.094 -0.232 0.000 1.054 327 V CA -0.410 61.744 62.300 -0.244 0.000 1.161 327 V CB 0.302 32.029 31.823 -0.160 0.000 0.916 327 V HN 0.431 nan 8.190 nan 0.000 0.490 328 P HA 0.057 nan 4.420 nan 0.000 0.264 328 P C 0.321 177.507 177.300 -0.190 0.000 1.183 328 P CA 0.264 63.065 63.100 -0.497 0.000 0.763 328 P CB 0.342 31.505 31.700 -0.895 0.000 0.807 329 K N 1.261 121.588 120.400 -0.121 0.000 2.367 329 K HA 0.412 4.732 4.320 -0.000 0.000 0.194 329 K C 0.465 177.062 176.600 -0.006 0.000 1.027 329 K CA 0.133 56.457 56.287 0.062 0.000 1.075 329 K CB 0.563 33.101 32.500 0.063 0.000 0.845 329 K HN 0.525 nan 8.250 nan 0.000 0.529 330 A N 0.205 122.992 122.820 -0.054 0.000 2.586 330 A HA 0.247 4.567 4.320 -0.000 0.000 0.290 330 A C -0.063 177.495 177.584 -0.043 0.000 1.086 330 A CA -0.681 51.306 52.037 -0.084 0.000 0.665 330 A CB 0.471 19.538 19.000 0.112 0.000 1.279 330 A HN 0.012 nan 8.150 nan 0.000 0.423 331 L N 0.139 121.293 121.223 -0.116 0.000 2.017 331 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 331 L C 0.119 176.579 176.870 -0.683 0.000 1.073 331 L CA 2.094 56.724 54.840 -0.350 0.000 0.745 331 L CB -0.495 41.325 42.059 -0.398 0.000 0.894 331 L HN 0.540 nan 8.230 nan 0.000 0.432 332 F N 0.884 120.438 119.950 -0.660 0.000 2.347 332 F HA 0.314 4.841 4.527 -0.000 0.000 0.366 332 F C 0.746 176.328 175.800 -0.363 0.000 1.107 332 F CA -0.473 57.123 58.000 -0.674 0.000 1.058 332 F CB 0.656 39.096 39.000 -0.934 0.000 1.236 332 F HN 0.202 nan 8.300 nan 0.000 0.456 333 H N 1.077 120.106 119.070 -0.068 0.000 2.885 333 H HA 0.329 4.885 4.556 -0.000 0.000 0.254 333 H C 1.127 176.465 175.328 0.016 0.000 1.185 333 H CA -0.004 56.074 56.048 0.051 0.000 1.029 333 H CB 0.551 30.283 29.762 -0.050 0.000 1.743 333 H HN 0.763 nan 8.280 nan 0.000 0.632 334 G N 1.065 109.656 108.800 -0.347 0.000 2.147 334 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 334 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 334 G C 0.652 175.360 174.900 -0.320 0.000 1.005 334 G CA 0.171 45.084 45.100 -0.312 0.000 0.713 334 G HN 0.864 nan 8.290 nan 0.000 0.515 335 G N -1.363 107.066 108.800 -0.618 0.000 2.606 335 G HA2 0.485 4.445 3.960 -0.000 0.000 0.252 335 G HA3 0.485 4.445 3.960 -0.000 0.000 0.252 335 G C 0.835 175.405 174.900 -0.550 0.000 1.206 335 G CA -0.269 44.503 45.100 -0.546 0.000 0.861 335 G HN 0.206 nan 8.290 nan 0.000 0.561 336 F N 1.047 120.590 119.950 -0.679 0.000 2.293 336 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 336 F C 2.398 177.803 175.800 -0.658 0.000 1.086 336 F CA 0.347 57.768 58.000 -0.965 0.000 1.375 336 F CB -0.042 38.325 39.000 -1.055 0.000 1.045 336 F HN 0.501 nan 8.300 nan 0.000 0.516 337 G N 0.350 108.940 108.800 -0.351 0.000 2.491 337 G HA2 0.139 4.099 3.960 -0.000 0.000 0.238 337 G HA3 0.139 4.099 3.960 -0.000 0.000 0.238 337 G C 0.832 175.662 174.900 -0.117 0.000 1.277 337 G CA -0.523 44.410 45.100 -0.278 0.000 0.851 337 G HN 0.219 nan 8.290 nan 0.000 0.573 338 L N 0.984 122.163 121.223 -0.074 0.000 2.141 338 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 338 L C 0.606 177.459 176.870 -0.029 0.000 1.094 338 L CA 0.605 55.417 54.840 -0.047 0.000 0.763 338 L CB -0.412 41.620 42.059 -0.045 0.000 0.908 338 L HN 0.182 nan 8.230 nan 0.000 0.437 339 V N -0.455 119.406 119.914 -0.088 0.000 2.555 339 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 339 V C 0.218 176.258 176.094 -0.089 0.000 1.038 339 V CA -0.874 61.356 62.300 -0.116 0.000 0.887 339 V CB 1.540 33.320 31.823 -0.073 0.000 0.991 339 V HN 0.120 nan 8.190 nan 0.000 0.434 340 A N 4.217 126.977 122.820 -0.101 0.000 2.252 340 A HA 0.819 5.139 4.320 -0.000 0.000 0.305 340 A C -0.076 177.478 177.584 -0.050 0.000 1.097 340 A CA -0.702 51.233 52.037 -0.171 0.000 0.849 340 A CB 0.395 19.180 19.000 -0.359 0.000 1.142 340 A HN 0.832 nan 8.150 nan 0.000 0.499 341 L N 1.151 122.229 121.223 -0.241 0.000 2.516 341 L HA 0.041 4.381 4.340 -0.000 0.000 0.288 341 L C 0.623 177.197 176.870 -0.493 0.000 1.246 341 L CA 0.348 54.951 54.840 -0.394 0.000 0.844 341 L CB -0.160 41.531 42.059 -0.614 0.000 1.106 341 L HN 0.950 nan 8.230 nan 0.000 0.509 342 H N 0.430 119.540 119.070 0.067 0.000 2.958 342 H HA -0.170 4.386 4.556 -0.000 0.000 0.274 342 H C 0.840 176.117 175.328 -0.085 0.000 1.184 342 H CA 0.566 56.619 56.048 0.008 0.000 1.143 342 H CB -1.979 27.775 29.762 -0.012 0.000 1.297 342 H HN 0.767 nan 8.280 nan 0.000 0.356 343 S N -1.321 114.249 115.700 -0.218 0.000 3.581 343 S HA -0.219 4.251 4.470 -0.000 0.000 0.354 343 S C 0.678 175.099 174.600 -0.299 0.000 1.059 343 S CA 0.841 58.705 58.200 -0.561 0.000 1.060 343 S CB -1.347 61.593 63.200 -0.433 0.000 0.908 343 S HN 0.503 nan 8.310 nan 0.000 0.475 344 I N 2.918 123.382 120.570 -0.176 0.000 2.337 344 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 344 I C -1.780 174.235 176.117 -0.169 0.000 1.046 344 I CA -2.236 59.007 61.300 -0.095 0.000 1.324 344 I CB 0.867 38.888 38.000 0.035 0.000 1.409 344 I HN -0.047 nan 8.210 nan 0.000 0.494 345 P HA 0.114 nan 4.420 nan 0.000 0.271 345 P C -0.905 176.294 177.300 -0.169 0.000 1.220 345 P CA -0.210 62.633 63.100 -0.427 0.000 0.768 345 P CB 0.562 31.928 31.700 -0.557 0.000 0.848 346 K N 4.532 124.844 120.400 -0.147 0.000 2.102 346 K HA 0.217 4.537 4.320 -0.000 0.000 0.244 346 K C -1.633 174.820 176.600 -0.246 0.000 1.021 346 K CA -1.726 54.512 56.287 -0.081 0.000 0.913 346 K CB -0.220 32.263 32.500 -0.028 0.000 1.062 346 K HN 0.170 nan 8.250 nan 0.000 0.485 347 P HA -0.160 nan 4.420 nan 0.000 0.217 347 P C 0.794 177.996 177.300 -0.163 0.000 1.148 347 P CA 1.409 64.420 63.100 -0.149 0.000 0.828 347 P CB 0.139 31.838 31.700 -0.000 0.000 0.783 348 T N -1.132 113.364 114.554 -0.097 0.000 2.788 348 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 348 T C 1.411 176.107 174.700 -0.006 0.000 1.044 348 T CA 0.858 62.929 62.100 -0.048 0.000 1.139 348 T CB -1.064 67.764 68.868 -0.067 0.000 0.867 348 T HN 0.088 nan 8.240 nan 0.000 0.454 349 F N 2.296 122.100 119.950 -0.243 0.000 2.091 349 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 349 F C 2.411 178.131 175.800 -0.134 0.000 1.103 349 F CA 1.673 59.558 58.000 -0.192 0.000 1.228 349 F CB -0.235 38.619 39.000 -0.243 0.000 0.984 349 F HN 0.275 nan 8.300 nan 0.000 0.477 350 H N 0.007 119.102 119.070 0.043 0.000 2.491 350 H HA 0.083 4.639 4.556 -0.000 0.000 0.290 350 H C 2.360 177.201 175.328 -0.812 0.000 1.050 350 H CA 0.859 56.640 56.048 -0.446 0.000 1.309 350 H CB -1.180 28.258 29.762 -0.539 0.000 1.392 350 H HN 0.440 nan 8.280 nan 0.000 0.554 351 A N 0.897 123.542 122.820 -0.291 0.000 1.877 351 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 351 A C 2.092 179.600 177.584 -0.126 0.000 1.186 351 A CA 1.172 53.111 52.037 -0.164 0.000 0.620 351 A CB -0.993 17.932 19.000 -0.124 0.000 0.822 351 A HN 0.218 nan 8.150 nan 0.000 0.443 352 F N 0.064 119.886 119.950 -0.214 0.000 2.216 352 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 352 F C 2.760 178.520 175.800 -0.068 0.000 1.085 352 F CA 1.823 59.749 58.000 -0.124 0.000 1.326 352 F CB -0.585 38.335 39.000 -0.133 0.000 1.027 352 F HN 0.139 nan 8.300 nan 0.000 0.497 353 T N -0.527 114.002 114.554 -0.041 0.000 2.896 353 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 353 T C 1.945 176.773 174.700 0.212 0.000 1.050 353 T CA 0.971 63.064 62.100 -0.012 0.000 1.140 353 T CB -0.373 68.408 68.868 -0.144 0.000 0.877 353 T HN 0.178 nan 8.240 nan 0.000 0.457 354 F N -0.250 119.736 119.950 0.060 0.000 2.186 354 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 354 F C 1.947 177.683 175.800 -0.106 0.000 1.090 354 F CA 0.414 58.414 58.000 -0.001 0.000 1.307 354 F CB -0.291 38.720 39.000 0.018 0.000 1.019 354 F HN 0.137 nan 8.300 nan 0.000 0.489 355 F N 0.643 120.511 119.950 -0.137 0.000 2.234 355 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 355 F C 2.153 177.802 175.800 -0.252 0.000 1.087 355 F CA 1.256 58.976 58.000 -0.466 0.000 1.340 355 F CB -0.823 37.474 39.000 -1.170 0.000 1.031 355 F HN -0.015 nan 8.300 nan 0.000 0.500 356 N N -0.019 118.802 118.700 0.202 0.000 2.453 356 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 356 N C 1.661 177.309 175.510 0.229 0.000 1.041 356 N CA 0.611 53.908 53.050 0.411 0.000 0.900 356 N CB 0.012 38.709 38.487 0.349 0.000 0.961 356 N HN 0.245 nan 8.380 nan 0.000 0.443 357 A N 0.415 123.315 122.820 0.134 0.000 2.218 357 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 357 A C 0.824 178.426 177.584 0.030 0.000 1.168 357 A CA -0.173 51.907 52.037 0.072 0.000 0.804 357 A CB 0.083 19.105 19.000 0.035 0.000 0.834 357 A HN 0.160 nan 8.150 nan 0.000 0.482 358 L N -0.088 121.148 121.223 0.021 0.000 2.436 358 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 358 L C 1.193 178.127 176.870 0.106 0.000 1.168 358 L CA -0.396 54.437 54.840 -0.013 0.000 0.815 358 L CB 0.711 42.687 42.059 -0.138 0.000 1.109 358 L HN 0.304 nan 8.230 nan 0.000 0.462 359 G N 0.013 108.859 108.800 0.076 0.000 2.547 359 G HA2 0.114 4.074 3.960 -0.000 0.000 0.291 359 G HA3 0.114 4.074 3.960 -0.000 0.000 0.291 359 G C 0.232 175.245 174.900 0.187 0.000 1.211 359 G CA -0.402 44.766 45.100 0.113 0.000 0.950 359 G HN 0.698 nan 8.290 nan 0.000 0.504 360 D N -0.639 119.858 120.400 0.162 0.000 2.144 360 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 360 D C 0.966 177.365 176.300 0.165 0.000 0.978 360 D CA 0.939 55.043 54.000 0.173 0.000 0.833 360 D CB 0.193 41.061 40.800 0.113 0.000 0.961 360 D HN 0.523 nan 8.370 nan 0.000 0.470 361 E N 0.767 121.036 120.200 0.114 0.000 2.129 361 E HA 0.121 4.471 4.350 -0.000 0.000 0.283 361 E C -0.665 175.985 176.600 0.084 0.000 1.080 361 E CA -0.422 56.031 56.400 0.089 0.000 0.867 361 E CB 0.416 30.152 29.700 0.059 0.000 1.056 361 E HN -0.051 nan 8.360 nan 0.000 0.404 362 L N 6.241 127.523 121.223 0.098 0.000 2.325 362 L HA 0.123 4.463 4.340 -0.000 0.000 0.284 362 L C 0.314 177.214 176.870 0.050 0.000 1.089 362 L CA 0.361 55.245 54.840 0.073 0.000 0.836 362 L CB 0.508 42.630 42.059 0.105 0.000 1.184 362 L HN 0.722 nan 8.230 nan 0.000 0.444 363 L N 5.369 126.618 121.223 0.044 0.000 2.253 363 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 363 L C -0.345 176.604 176.870 0.132 0.000 1.078 363 L CA 0.128 55.008 54.840 0.066 0.000 0.805 363 L CB -0.069 42.018 42.059 0.047 0.000 0.963 363 L HN 0.574 nan 8.230 nan 0.000 0.459 364 Y N -0.292 119.981 120.300 -0.045 0.000 2.558 364 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 364 Y C -1.127 174.739 175.900 -0.057 0.000 1.125 364 Y CA -1.241 56.831 58.100 -0.048 0.000 1.039 364 Y CB 1.470 39.892 38.460 -0.063 0.000 1.331 364 Y HN -0.159 nan 8.280 nan 0.000 0.456 365 R N 4.113 124.144 120.500 -0.781 0.000 2.522 365 R HA 0.330 4.670 4.340 -0.000 0.000 0.273 365 R C -2.019 173.907 176.300 -0.623 0.000 1.133 365 R CA -0.420 55.385 56.100 -0.491 0.000 0.969 365 R CB 1.218 31.403 30.300 -0.191 0.000 1.235 365 R HN 0.913 nan 8.270 nan 0.000 0.433 366 D N 1.795 121.989 120.400 -0.343 0.000 2.784 366 D HA 0.270 4.910 4.640 -0.000 0.000 0.256 366 D C 0.849 177.118 176.300 -0.052 0.000 1.129 366 D CA -0.377 53.522 54.000 -0.169 0.000 1.102 366 D CB 0.134 40.892 40.800 -0.070 0.000 1.330 366 D HN 0.426 nan 8.370 nan 0.000 0.626 367 G N -1.525 107.258 108.800 -0.028 0.000 2.848 367 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 367 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 367 G C 0.458 175.336 174.900 -0.037 0.000 1.152 367 G CA 0.115 45.244 45.100 0.048 0.000 0.789 367 G HN 0.510 nan 8.290 nan 0.000 0.531 368 E N -0.974 118.992 120.200 -0.390 0.000 2.676 368 E HA 0.260 4.610 4.350 -0.000 0.000 0.225 368 E C 0.464 176.131 176.600 -1.556 0.000 0.944 368 E CA -0.147 55.623 56.400 -1.050 0.000 1.156 368 E CB 0.590 29.943 29.700 -0.578 0.000 1.117 368 E HN 0.549 nan 8.360 nan 0.000 0.523 369 M N -0.640 118.367 119.600 -0.987 0.000 2.682 369 M HA 0.544 5.024 4.480 -0.000 0.000 0.272 369 M C -2.045 174.175 176.300 -0.134 0.000 1.232 369 M CA -0.956 53.956 55.300 -0.646 0.000 0.849 369 M CB 2.459 34.869 32.600 -0.317 0.000 1.695 369 M HN -0.033 nan 8.290 nan 0.000 0.481 370 I N 2.362 122.912 120.570 -0.033 0.000 2.548 370 I HA 0.669 4.839 4.170 -0.000 0.000 0.287 370 I C -1.879 174.156 176.117 -0.137 0.000 1.103 370 I CA -0.797 60.456 61.300 -0.078 0.000 1.049 370 I CB 2.029 39.921 38.000 -0.181 0.000 1.232 370 I HN 0.652 nan 8.210 nan 0.000 0.429 371 V N 5.647 125.523 119.914 -0.064 0.000 2.604 371 V HA 0.737 4.857 4.120 -0.000 0.000 0.305 371 V C -0.043 176.014 176.094 -0.061 0.000 1.043 371 V CA -0.344 61.918 62.300 -0.065 0.000 0.888 371 V CB 1.895 33.713 31.823 -0.010 0.000 0.995 371 V HN 0.830 nan 8.190 nan 0.000 0.429 372 T N 1.629 116.138 114.554 -0.076 0.000 2.843 372 T HA 0.719 5.068 4.350 -0.000 0.000 0.302 372 T C -0.913 173.774 174.700 -0.022 0.000 1.232 372 T CA -0.957 61.118 62.100 -0.041 0.000 1.009 372 T CB 2.400 71.233 68.868 -0.058 0.000 1.254 372 T HN 0.673 nan 8.240 nan 0.000 0.504 373 R N 0.417 120.922 120.500 0.008 0.000 2.599 373 R HA 0.690 5.030 4.340 -0.000 0.000 0.295 373 R C -0.522 175.795 176.300 0.028 0.000 0.963 373 R CA -0.813 55.294 56.100 0.011 0.000 0.883 373 R CB 1.391 31.700 30.300 0.016 0.000 1.171 373 R HN 0.667 nan 8.270 nan 0.000 0.450 374 R N 1.366 121.880 120.500 0.023 0.000 2.549 374 R HA 0.275 4.615 4.340 -0.000 0.000 0.259 374 R C 1.000 177.318 176.300 0.031 0.000 1.095 374 R CA -0.638 55.483 56.100 0.034 0.000 1.148 374 R CB 0.589 30.906 30.300 0.029 0.000 1.181 374 R HN 0.454 nan 8.270 nan 0.000 0.571 375 K N 1.015 121.435 120.400 0.034 0.000 2.147 375 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 375 K C 0.728 177.341 176.600 0.022 0.000 1.049 375 K CA 1.489 57.793 56.287 0.029 0.000 0.936 375 K CB -0.030 32.488 32.500 0.029 0.000 0.722 375 K HN 0.656 nan 8.250 nan 0.000 0.446 376 D N -0.681 119.731 120.400 0.021 0.000 2.328 376 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 376 D C 1.095 177.403 176.300 0.015 0.000 1.066 376 D CA 0.762 54.772 54.000 0.017 0.000 0.861 376 D CB 0.074 40.884 40.800 0.017 0.000 0.912 376 D HN 0.269 nan 8.370 nan 0.000 0.521 377 G N 0.232 109.040 108.800 0.015 0.000 2.199 377 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 377 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 377 G C 0.440 175.345 174.900 0.007 0.000 0.982 377 G CA 0.423 45.530 45.100 0.011 0.000 0.632 377 G HN 0.843 nan 8.290 nan 0.000 0.529 378 S N 0.517 116.222 115.700 0.008 0.000 2.593 378 S HA 0.697 5.167 4.470 -0.000 0.000 0.269 378 S C 0.403 174.997 174.600 -0.010 0.000 1.334 378 S CA -0.543 57.659 58.200 0.003 0.000 1.015 378 S CB 1.521 64.728 63.200 0.011 0.000 0.912 378 S HN 0.473 nan 8.310 nan 0.000 0.541 379 I N 1.336 121.890 120.570 -0.026 0.000 2.460 379 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 379 I C 0.086 176.163 176.117 -0.066 0.000 0.989 379 I CA -0.658 60.614 61.300 -0.046 0.000 1.173 379 I CB 1.258 39.223 38.000 -0.058 0.000 1.338 379 I HN 0.957 nan 8.210 nan 0.000 0.456 380 A N 4.910 127.681 122.820 -0.081 0.000 2.442 380 A HA 0.810 5.130 4.320 -0.000 0.000 0.284 380 A C -0.924 176.568 177.584 -0.153 0.000 1.058 380 A CA -0.461 51.509 52.037 -0.112 0.000 0.738 380 A CB 1.376 20.323 19.000 -0.087 0.000 1.242 380 A HN 0.806 nan 8.150 nan 0.000 0.421 381 A N 1.880 124.594 122.820 -0.176 0.000 2.371 381 A HA 0.748 5.067 4.320 -0.000 0.000 0.311 381 A C -0.846 176.611 177.584 -0.211 0.000 1.068 381 A CA -0.498 51.424 52.037 -0.191 0.000 0.744 381 A CB 1.407 20.314 19.000 -0.156 0.000 1.239 381 A HN 1.265 nan 8.150 nan 0.000 0.435 382 V N 3.074 122.852 119.914 -0.226 0.000 2.398 382 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 382 V C -0.710 175.438 176.094 0.090 0.000 1.026 382 V CA -0.296 61.945 62.300 -0.098 0.000 0.868 382 V CB 0.841 32.511 31.823 -0.254 0.000 0.982 382 V HN 0.706 nan 8.190 nan 0.000 0.443 383 L N 5.192 126.468 121.223 0.088 0.000 2.346 383 L HA 0.744 5.084 4.340 -0.000 0.000 0.274 383 L C -0.548 176.456 176.870 0.224 0.000 1.007 383 L CA -0.163 54.650 54.840 -0.045 0.000 0.818 383 L CB 1.644 43.617 42.059 -0.142 0.000 1.284 383 L HN 0.833 nan 8.230 nan 0.000 0.424 384 W N 0.749 122.074 121.300 0.042 0.000 2.950 384 W HA 0.615 5.274 4.660 -0.000 0.000 0.340 384 W C -0.594 175.955 176.519 0.050 0.000 1.139 384 W CA -0.802 56.586 57.345 0.071 0.000 1.188 384 W CB 1.193 30.711 29.460 0.096 0.000 1.426 384 W HN 0.521 nan 8.180 nan 0.000 0.531 385 N N 3.069 121.887 118.700 0.196 0.000 2.841 385 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 385 N C -1.543 174.063 175.510 0.160 0.000 1.396 385 N CA -0.564 52.543 53.050 0.094 0.000 0.823 385 N CB 0.558 39.079 38.487 0.057 0.000 1.162 385 N HN 0.636 nan 8.380 nan 0.000 0.503 386 L N 3.441 124.796 121.223 0.220 0.000 2.433 386 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 386 L C -1.177 175.765 176.870 0.121 0.000 1.128 386 L CA 0.176 55.135 54.840 0.199 0.000 0.875 386 L CB 0.804 42.995 42.059 0.219 0.000 1.171 386 L HN 0.082 nan 8.230 nan 0.000 0.463 387 V N 7.582 127.563 119.914 0.110 0.000 2.349 387 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 387 V C 0.863 177.010 176.094 0.087 0.000 1.014 387 V CA -0.262 62.087 62.300 0.081 0.000 0.826 387 V CB 1.219 33.081 31.823 0.066 0.000 1.009 387 V HN 0.925 nan 8.190 nan 0.000 0.431 388 M N 1.490 121.140 119.600 0.084 0.000 2.514 388 M HA 0.139 4.619 4.480 -0.000 0.000 0.258 388 M C 0.786 177.122 176.300 0.061 0.000 1.119 388 M CA 0.590 55.943 55.300 0.089 0.000 1.111 388 M CB 0.209 32.872 32.600 0.104 0.000 1.390 388 M HN 0.651 nan 8.290 nan 0.000 0.475 389 E N 1.934 122.162 120.200 0.048 0.000 2.373 389 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 389 E C -0.556 176.062 176.600 0.030 0.000 1.073 389 E CA -0.135 56.285 56.400 0.032 0.000 0.894 389 E CB 0.876 30.591 29.700 0.025 0.000 1.008 389 E HN 0.202 nan 8.360 nan 0.000 0.420 390 K N 0.126 120.538 120.400 0.020 0.000 2.120 390 K HA 0.525 4.845 4.320 -0.000 0.000 0.245 390 K C 0.431 177.042 176.600 0.017 0.000 1.024 390 K CA 0.148 56.446 56.287 0.018 0.000 0.906 390 K CB 0.547 33.052 32.500 0.008 0.000 1.051 390 K HN 0.800 nan 8.250 nan 0.000 0.491 391 G N 0.535 109.345 108.800 0.017 0.000 2.440 391 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.684 391 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.684 391 G C -1.430 173.480 174.900 0.017 0.000 1.309 391 G CA -0.891 44.217 45.100 0.014 0.000 0.931 391 G HN 0.425 nan 8.290 nan 0.000 0.612 392 E N -0.063 120.144 120.200 0.012 0.000 2.212 392 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 392 E C 1.075 177.682 176.600 0.011 0.000 0.956 392 E CA 0.470 56.877 56.400 0.011 0.000 0.825 392 E CB 1.630 31.332 29.700 0.004 0.000 1.167 392 E HN 2.107 nan 8.360 nan 0.000 0.400 393 G N 1.517 110.325 108.800 0.012 0.000 2.609 393 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.288 393 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.288 393 G C 0.170 175.081 174.900 0.019 0.000 1.211 393 G CA 0.048 45.156 45.100 0.013 0.000 0.963 393 G HN 0.665 nan 8.290 nan 0.000 0.541 394 L N -0.149 121.084 121.223 0.016 0.000 3.597 394 L HA -0.134 4.206 4.340 -0.000 0.000 0.440 394 L C 1.255 178.137 176.870 0.020 0.000 1.277 394 L CA 1.097 55.948 54.840 0.018 0.000 0.852 394 L CB -2.443 39.630 42.059 0.024 0.000 1.708 394 L HN 1.541 nan 8.230 nan 0.000 0.885 395 T N -2.732 111.832 114.554 0.015 0.000 2.910 395 T HA 0.500 4.850 4.350 -0.000 0.000 0.293 395 T C -0.024 174.678 174.700 0.005 0.000 1.015 395 T CA -0.744 61.365 62.100 0.014 0.000 1.094 395 T CB 2.336 71.212 68.868 0.013 0.000 0.968 395 T HN 0.293 nan 8.240 nan 0.000 0.521 396 K N 1.911 122.311 120.400 -0.001 0.000 2.535 396 K HA 0.277 4.597 4.320 -0.000 0.000 0.253 396 K C -0.542 176.044 176.600 -0.024 0.000 0.953 396 K CA -0.500 55.777 56.287 -0.016 0.000 0.863 396 K CB 1.461 33.944 32.500 -0.028 0.000 1.111 396 K HN 0.848 nan 8.250 nan 0.000 0.431 397 E N 2.788 122.974 120.200 -0.022 0.000 2.331 397 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 397 E C -1.242 175.332 176.600 -0.043 0.000 1.036 397 E CA -0.623 55.761 56.400 -0.026 0.000 0.864 397 E CB 1.125 30.817 29.700 -0.014 0.000 1.035 397 E HN 0.262 nan 8.360 nan 0.000 0.408 398 V N 4.561 124.440 119.914 -0.058 0.000 2.709 398 V HA 0.257 4.377 4.120 -0.000 0.000 0.308 398 V C -0.848 175.188 176.094 -0.097 0.000 1.062 398 V CA -0.968 61.281 62.300 -0.086 0.000 0.901 398 V CB 1.884 33.635 31.823 -0.119 0.000 1.003 398 V HN 0.676 nan 8.190 nan 0.000 0.425 399 Q N 4.121 123.860 119.800 -0.101 0.000 2.322 399 Q HA 0.671 5.011 4.340 -0.000 0.000 0.265 399 Q C -1.537 174.298 176.000 -0.276 0.000 0.985 399 Q CA -0.759 54.964 55.803 -0.133 0.000 0.849 399 Q CB 2.865 31.660 28.738 0.095 0.000 1.274 399 Q HN 0.458 nan 8.270 nan 0.000 0.449 400 L N 1.992 122.907 121.223 -0.513 0.000 2.362 400 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 400 L C -0.799 175.805 176.870 -0.445 0.000 0.998 400 L CA -0.686 53.907 54.840 -0.412 0.000 0.820 400 L CB 2.305 44.165 42.059 -0.332 0.000 1.270 400 L HN 0.389 nan 8.230 nan 0.000 0.415 401 V N 5.555 125.326 119.914 -0.239 0.000 2.304 401 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 401 V C -0.275 175.747 176.094 -0.119 0.000 1.018 401 V CA -0.402 61.827 62.300 -0.118 0.000 0.814 401 V CB 1.030 32.842 31.823 -0.019 0.000 1.021 401 V HN 0.482 nan 8.190 nan 0.000 0.440 402 I N 7.550 128.055 120.570 -0.109 0.000 2.378 402 I HA 0.483 4.652 4.170 -0.000 0.000 0.291 402 I C -2.349 173.734 176.117 -0.056 0.000 0.992 402 I CA -2.100 59.145 61.300 -0.092 0.000 1.154 402 I CB 2.256 40.193 38.000 -0.105 0.000 1.315 402 I HN 0.373 nan 8.210 nan 0.000 0.448 403 P HA 0.336 nan 4.420 nan 0.000 0.285 403 P C -1.100 176.187 177.300 -0.022 0.000 1.259 403 P CA -0.385 62.700 63.100 -0.026 0.000 0.794 403 P CB 1.446 33.134 31.700 -0.019 0.000 0.940 404 V N -0.502 119.403 119.914 -0.016 0.000 2.737 404 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 404 V C 1.157 177.248 176.094 -0.005 0.000 1.163 404 V CA -0.515 61.779 62.300 -0.010 0.000 0.925 404 V CB 0.852 32.668 31.823 -0.012 0.000 1.037 404 V HN 0.464 nan 8.190 nan 0.000 0.433 405 S N 2.103 117.802 115.700 -0.002 0.000 2.402 405 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 405 S C 0.829 175.430 174.600 0.002 0.000 1.021 405 S CA 1.149 59.349 58.200 0.000 0.000 0.974 405 S CB -0.313 62.887 63.200 0.001 0.000 0.800 405 S HN 0.920 nan 8.310 nan 0.000 0.484 406 E N 2.226 122.427 120.200 0.003 0.000 2.918 406 E HA -0.052 4.298 4.350 -0.000 0.000 0.232 406 E C 1.011 177.615 176.600 0.006 0.000 1.073 406 E CA 0.295 56.698 56.400 0.006 0.000 0.949 406 E CB 0.202 29.907 29.700 0.008 0.000 0.937 406 E HN 0.469 nan 8.360 nan 0.000 0.536 407 S N 2.428 118.132 115.700 0.006 0.000 2.603 407 S HA 0.107 4.576 4.470 -0.000 0.000 0.229 407 S C 0.535 175.140 174.600 0.008 0.000 0.972 407 S CA 0.170 58.373 58.200 0.006 0.000 0.935 407 S CB 0.284 63.487 63.200 0.005 0.000 0.769 407 S HN 0.481 nan 8.310 nan 0.000 0.536 408 A N -0.247 122.581 122.820 0.013 0.000 2.572 408 A HA 0.763 5.082 4.320 -0.000 0.000 0.295 408 A C -1.257 176.347 177.584 0.032 0.000 1.072 408 A CA -0.613 51.436 52.037 0.020 0.000 0.691 408 A CB 1.932 20.945 19.000 0.021 0.000 1.291 408 A HN 0.453 nan 8.150 nan 0.000 0.404 409 V N 1.451 121.390 119.914 0.041 0.000 2.760 409 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 409 V C -1.625 174.530 176.094 0.102 0.000 1.077 409 V CA -0.451 61.881 62.300 0.052 0.000 0.910 409 V CB 1.964 33.791 31.823 0.006 0.000 1.008 409 V HN 0.947 nan 8.190 nan 0.000 0.424 410 F N 6.583 126.512 119.950 -0.035 0.000 2.411 410 F HA 0.703 5.230 4.527 -0.000 0.000 0.352 410 F C -0.421 175.350 175.800 -0.049 0.000 1.123 410 F CA -0.696 57.280 58.000 -0.040 0.000 1.044 410 F CB 0.982 39.960 39.000 -0.037 0.000 1.135 410 F HN 0.332 nan 8.300 nan 0.000 0.461 411 I N 6.596 126.750 120.570 -0.693 0.000 2.362 411 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 411 I C -0.615 175.021 176.117 -0.801 0.000 0.994 411 I CA -0.696 60.266 61.300 -0.563 0.000 1.158 411 I CB 1.545 39.348 38.000 -0.328 0.000 1.315 411 I HN 0.515 nan 8.210 nan 0.000 0.451 412 K N 7.353 127.404 120.400 -0.583 0.000 2.307 412 K HA 0.536 4.856 4.320 -0.000 0.000 0.263 412 K C -0.839 175.586 176.600 -0.292 0.000 0.973 412 K CA -0.740 55.287 56.287 -0.433 0.000 0.846 412 K CB 1.439 33.799 32.500 -0.234 0.000 1.100 412 K HN 0.575 nan 8.250 nan 0.000 0.438 413 R N 3.634 123.975 120.500 -0.264 0.000 2.534 413 R HA 0.248 4.588 4.340 -0.000 0.000 0.301 413 R C -1.147 175.015 176.300 -0.230 0.000 0.961 413 R CA -0.498 55.459 56.100 -0.238 0.000 0.871 413 R CB 1.464 31.650 30.300 -0.191 0.000 1.170 413 R HN 0.654 nan 8.270 nan 0.000 0.446 414 Q N 4.098 123.723 119.800 -0.292 0.000 2.337 414 Q HA 0.424 4.764 4.340 -0.000 0.000 0.266 414 Q C -0.834 175.079 176.000 -0.144 0.000 1.023 414 Q CA -1.007 54.658 55.803 -0.230 0.000 0.829 414 Q CB 2.588 31.169 28.738 -0.260 0.000 1.306 414 Q HN 0.612 nan 8.270 nan 0.000 0.449 415 I N -0.236 120.388 120.570 0.090 0.000 2.545 415 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 415 I C -1.257 175.084 176.117 0.373 0.000 1.040 415 I CA -0.955 60.483 61.300 0.231 0.000 1.068 415 I CB 2.167 40.287 38.000 0.200 0.000 1.251 415 I HN 0.381 nan 8.210 nan 0.000 0.424 416 V N 6.206 126.379 119.914 0.432 0.000 2.577 416 V HA 0.845 4.965 4.120 -0.000 0.000 0.303 416 V C -1.316 174.964 176.094 0.310 0.000 1.042 416 V CA 0.130 62.666 62.300 0.393 0.000 0.872 416 V CB 1.244 33.331 31.823 0.440 0.000 0.998 416 V HN 1.246 nan 8.190 nan 0.000 0.423 417 N N 3.567 122.424 118.700 0.262 0.000 3.522 417 N HA 0.424 5.164 4.740 -0.000 0.000 0.328 417 N C 0.373 175.963 175.510 0.134 0.000 1.623 417 N CA -0.359 52.803 53.050 0.186 0.000 0.812 417 N CB 0.390 38.979 38.487 0.171 0.000 2.008 417 N HN 0.348 nan 8.380 nan 0.000 0.601 418 E N -0.656 119.598 120.200 0.089 0.000 2.338 418 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 418 E C 0.509 177.109 176.600 -0.001 0.000 1.007 418 E CA 1.264 57.707 56.400 0.071 0.000 0.849 418 E CB -0.018 29.720 29.700 0.062 0.000 0.774 418 E HN 0.508 nan 8.360 nan 0.000 0.506 419 Q N -1.460 118.279 119.800 -0.101 0.000 2.431 419 Q HA 0.176 4.516 4.340 -0.000 0.000 0.244 419 Q C -0.282 175.469 176.000 -0.414 0.000 0.880 419 Q CA 0.442 56.048 55.803 -0.329 0.000 0.954 419 Q CB 0.667 29.077 28.738 -0.547 0.000 1.105 419 Q HN 0.214 nan 8.270 nan 0.000 0.558 420 Y N -1.370 118.980 120.300 0.083 0.000 2.446 420 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 420 Y C 1.060 177.061 175.900 0.167 0.000 0.984 420 Y CA -0.795 57.374 58.100 0.115 0.000 1.058 420 Y CB 2.257 40.791 38.460 0.124 0.000 1.220 420 Y HN 0.128 nan 8.280 nan 0.000 0.455 421 G N 2.110 111.124 108.800 0.357 0.000 2.160 421 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.251 421 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.251 421 G C -0.368 174.718 174.900 0.310 0.000 1.008 421 G CA 0.329 45.629 45.100 0.334 0.000 0.724 421 G HN 0.747 nan 8.290 nan 0.000 0.514 422 N N -0.430 118.401 118.700 0.219 0.000 2.746 422 N HA 0.613 5.353 4.740 -0.000 0.000 0.250 422 N C 1.326 176.903 175.510 0.112 0.000 1.146 422 N CA 0.245 53.388 53.050 0.154 0.000 0.828 422 N CB 0.388 38.961 38.487 0.143 0.000 1.158 422 N HN 0.290 nan 8.380 nan 0.000 0.519 423 A N 2.349 125.217 122.820 0.081 0.000 1.929 423 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 423 A C 1.818 179.349 177.584 -0.089 0.000 1.176 423 A CA 0.653 52.738 52.037 0.081 0.000 0.628 423 A CB -0.699 18.457 19.000 0.259 0.000 0.816 423 A HN 0.877 nan 8.150 nan 0.000 0.444 424 W N 1.151 122.035 121.300 -0.693 0.000 2.302 424 W HA -0.282 4.378 4.660 -0.000 0.000 0.320 424 W C 2.462 178.937 176.519 -0.072 0.000 1.241 424 W CA 2.552 59.511 57.345 -0.643 0.000 1.264 424 W CB -0.335 28.783 29.460 -0.571 0.000 1.154 424 W HN 0.349 nan 8.180 nan 0.000 0.483 425 R N -0.141 120.352 120.500 -0.012 0.000 2.083 425 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 425 R C 1.874 178.095 176.300 -0.131 0.000 1.137 425 R CA 2.458 58.466 56.100 -0.154 0.000 0.951 425 R CB -0.863 29.420 30.300 -0.028 0.000 0.851 425 R HN 0.213 nan 8.270 nan 0.000 0.434 426 V N -0.032 119.873 119.914 -0.014 0.000 2.548 426 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 426 V C 1.934 178.073 176.094 0.075 0.000 1.055 426 V CA 1.613 63.927 62.300 0.024 0.000 1.065 426 V CB -0.730 31.136 31.823 0.072 0.000 0.681 426 V HN 0.550 nan 8.190 nan 0.000 0.462 427 W N 1.660 122.918 121.300 -0.070 0.000 2.321 427 W HA -0.248 4.412 4.660 -0.000 0.000 0.306 427 W C 2.312 178.768 176.519 -0.106 0.000 1.217 427 W CA 2.032 59.371 57.345 -0.010 0.000 1.257 427 W CB -0.145 29.384 29.460 0.116 0.000 1.145 427 W HN 0.110 nan 8.180 nan 0.000 0.509 428 K N -0.283 119.916 120.400 -0.336 0.000 2.097 428 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 428 K C 2.123 178.499 176.600 -0.374 0.000 1.050 428 K CA 1.809 57.759 56.287 -0.561 0.000 0.938 428 K CB -0.391 31.771 32.500 -0.563 0.000 0.718 428 K HN 0.285 nan 8.250 nan 0.000 0.442 429 Q N -0.100 119.556 119.800 -0.240 0.000 2.291 429 Q HA -0.041 4.298 4.340 -0.000 0.000 0.205 429 Q C 1.689 177.604 176.000 -0.142 0.000 0.970 429 Q CA 0.958 56.663 55.803 -0.163 0.000 0.876 429 Q CB 0.039 28.714 28.738 -0.106 0.000 0.935 429 Q HN 0.334 nan 8.270 nan 0.000 0.455 430 M N -1.066 118.440 119.600 -0.155 0.000 2.595 430 M HA 0.076 4.556 4.480 -0.000 0.000 0.248 430 M C 0.549 176.742 176.300 -0.178 0.000 1.119 430 M CA 0.615 55.842 55.300 -0.120 0.000 1.079 430 M CB 0.685 33.252 32.600 -0.055 0.000 1.472 430 M HN 0.399 nan 8.290 nan 0.000 0.501 431 G N 1.437 110.072 108.800 -0.274 0.000 2.140 431 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.211 431 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.211 431 G C -0.009 174.644 174.900 -0.412 0.000 1.013 431 G CA -0.220 44.713 45.100 -0.278 0.000 0.705 431 G HN 0.492 nan 8.290 nan 0.000 0.508 432 R N -1.789 118.246 120.500 -0.774 0.000 3.188 432 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 432 R C -2.133 173.887 176.300 -0.466 0.000 0.918 432 R CA 0.844 56.184 56.100 -1.267 0.000 0.629 432 R CB -1.664 28.006 30.300 -1.050 0.000 1.087 432 R HN 0.532 nan 8.270 nan 0.000 0.462 433 P HA -0.027 nan 4.420 nan 0.000 0.267 433 P C 0.287 177.705 177.300 0.197 0.000 1.209 433 P CA 0.227 63.348 63.100 0.034 0.000 0.763 433 P CB 0.607 32.353 31.700 0.077 0.000 0.816 434 R N 1.960 122.403 120.500 -0.095 0.000 2.073 434 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 434 R C 0.254 176.156 176.300 -0.663 0.000 1.120 434 R CA 1.345 57.146 56.100 -0.497 0.000 0.967 434 R CB -0.146 29.466 30.300 -1.147 0.000 0.862 434 R HN 0.456 nan 8.270 nan 0.000 0.436 435 F N 1.231 121.275 119.950 0.156 0.000 2.660 435 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 435 F C -2.190 173.665 175.800 0.092 0.000 1.257 435 F CA -3.028 55.040 58.000 0.113 0.000 1.200 435 F CB 0.425 39.470 39.000 0.075 0.000 1.473 435 F HN -0.203 nan 8.300 nan 0.000 0.561 436 P HA 0.184 nan 4.420 nan 0.000 0.270 436 P C 0.169 177.498 177.300 0.048 0.000 1.223 436 P CA -0.358 62.810 63.100 0.113 0.000 0.785 436 P CB 0.709 32.476 31.700 0.112 0.000 0.923 437 S N 0.964 116.686 115.700 0.036 0.000 2.600 437 S HA 0.144 4.614 4.470 -0.000 0.000 0.265 437 S C 1.270 175.847 174.600 -0.039 0.000 1.325 437 S CA -0.536 57.668 58.200 0.008 0.000 1.002 437 S CB 0.654 63.865 63.200 0.020 0.000 0.921 437 S HN 0.299 nan 8.310 nan 0.000 0.554 438 R N 0.964 121.439 120.500 -0.043 0.000 2.105 438 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 438 R C 2.270 178.552 176.300 -0.031 0.000 1.135 438 R CA 1.860 57.926 56.100 -0.057 0.000 0.967 438 R CB -0.710 29.572 30.300 -0.030 0.000 0.861 438 R HN 0.718 nan 8.270 nan 0.000 0.442 439 Q N 0.418 120.213 119.800 -0.008 0.000 2.079 439 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 439 Q C 2.145 178.156 176.000 0.018 0.000 0.974 439 Q CA 1.742 57.550 55.803 0.008 0.000 0.840 439 Q CB -0.223 28.523 28.738 0.014 0.000 0.898 439 Q HN 0.382 nan 8.270 nan 0.000 0.430 440 A N -0.091 122.741 122.820 0.021 0.000 1.930 440 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 440 A C 2.286 179.904 177.584 0.056 0.000 1.175 440 A CA 1.131 53.197 52.037 0.048 0.000 0.627 440 A CB -0.654 18.386 19.000 0.065 0.000 0.815 440 A HN 0.220 nan 8.150 nan 0.000 0.443 441 V N 0.306 120.222 119.914 0.003 0.000 2.343 441 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 441 V C 2.572 178.686 176.094 0.032 0.000 1.051 441 V CA 2.170 64.462 62.300 -0.013 0.000 1.036 441 V CB -0.642 31.066 31.823 -0.190 0.000 0.654 441 V HN 0.485 nan 8.190 nan 0.000 0.451 442 E N -0.125 120.087 120.200 0.020 0.000 2.153 442 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 442 E C 2.332 178.963 176.600 0.053 0.000 0.988 442 E CA 1.620 58.040 56.400 0.033 0.000 0.811 442 E CB -0.620 29.094 29.700 0.023 0.000 0.746 442 E HN 0.557 nan 8.360 nan 0.000 0.466 443 T N 1.321 115.911 114.554 0.060 0.000 2.812 443 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 443 T C 2.026 176.786 174.700 0.100 0.000 1.042 443 T CA 0.533 62.677 62.100 0.073 0.000 1.140 443 T CB -0.104 68.805 68.868 0.068 0.000 0.870 443 T HN 0.084 nan 8.240 nan 0.000 0.445 444 L N 0.614 121.913 121.223 0.125 0.000 2.141 444 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 444 L C 2.823 179.786 176.870 0.154 0.000 1.094 444 L CA 1.134 56.078 54.840 0.173 0.000 0.763 444 L CB -0.447 41.757 42.059 0.242 0.000 0.908 444 L HN 0.164 nan 8.230 nan 0.000 0.437 445 R N 0.056 120.624 120.500 0.113 0.000 2.075 445 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 445 R C 2.291 178.641 176.300 0.084 0.000 1.126 445 R CA 1.525 57.675 56.100 0.084 0.000 0.963 445 R CB -0.119 30.212 30.300 0.052 0.000 0.858 445 R HN 0.386 nan 8.270 nan 0.000 0.435 446 Q N -0.099 119.751 119.800 0.083 0.000 2.079 446 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 446 Q C 1.976 178.039 176.000 0.104 0.000 0.974 446 Q CA 1.510 57.361 55.803 0.080 0.000 0.840 446 Q CB 0.238 29.019 28.738 0.072 0.000 0.898 446 Q HN 0.244 nan 8.270 nan 0.000 0.430 447 V N 0.545 120.533 119.914 0.122 0.000 2.667 447 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 447 V C 2.037 178.236 176.094 0.175 0.000 1.065 447 V CA 1.389 63.777 62.300 0.148 0.000 1.083 447 V CB -0.490 31.415 31.823 0.136 0.000 0.692 447 V HN 0.402 nan 8.190 nan 0.000 0.468 448 A N -1.002 121.922 122.820 0.172 0.000 2.172 448 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 448 A C 1.220 178.941 177.584 0.228 0.000 1.154 448 A CA 0.601 52.771 52.037 0.221 0.000 0.701 448 A CB -0.250 18.864 19.000 0.189 0.000 0.789 448 A HN 0.514 nan 8.150 nan 0.000 0.465 449 Q N 0.274 120.148 119.800 0.122 0.000 2.327 449 Q HA 0.310 4.649 4.340 -0.000 0.000 0.254 449 Q C -2.563 173.444 176.000 0.012 0.000 0.952 449 Q CA -2.562 53.253 55.803 0.020 0.000 0.884 449 Q CB -0.239 28.521 28.738 0.036 0.000 1.224 449 Q HN 0.140 nan 8.270 nan 0.000 0.422 450 P HA -0.098 nan 4.420 nan 0.000 0.264 450 P C -0.221 177.113 177.300 0.056 0.000 1.183 450 P CA 0.313 63.441 63.100 0.045 0.000 0.763 450 P CB 0.296 32.060 31.700 0.107 0.000 0.807 451 H N 3.171 122.223 119.070 -0.030 0.000 2.848 451 H HA 0.157 4.713 4.556 -0.000 0.000 0.341 451 H C -0.881 174.352 175.328 -0.157 0.000 1.060 451 H CA 0.167 56.081 56.048 -0.224 0.000 1.444 451 H CB 0.524 29.858 29.762 -0.714 0.000 1.446 451 H HN 0.059 nan 8.280 nan 0.000 0.583 452 V N 7.555 127.010 119.914 -0.766 0.000 2.495 452 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 452 V C 0.098 175.852 176.094 -0.568 0.000 1.031 452 V CA -0.645 61.362 62.300 -0.488 0.000 0.871 452 V CB 1.563 33.225 31.823 -0.268 0.000 0.988 452 V HN 0.766 nan 8.190 nan 0.000 0.432 453 M N 4.207 123.607 119.600 -0.333 0.000 2.321 453 M HA 0.625 5.105 4.480 -0.000 0.000 0.315 453 M C -0.369 175.812 176.300 -0.198 0.000 1.052 453 M CA -0.283 54.890 55.300 -0.211 0.000 0.936 453 M CB 2.556 35.089 32.600 -0.110 0.000 1.639 453 M HN 0.854 nan 8.290 nan 0.000 0.433 454 T N -0.097 114.359 114.554 -0.164 0.000 2.900 454 T HA 0.819 5.169 4.350 -0.000 0.000 0.295 454 T C -1.068 173.536 174.700 -0.160 0.000 1.044 454 T CA -0.891 61.068 62.100 -0.234 0.000 0.995 454 T CB 2.031 70.837 68.868 -0.102 0.000 1.072 454 T HN 0.776 nan 8.240 nan 0.000 0.473 455 E N 1.425 121.481 120.200 -0.240 0.000 2.390 455 E HA 0.438 4.787 4.350 -0.000 0.000 0.277 455 E C -1.272 175.284 176.600 -0.073 0.000 0.939 455 E CA -1.109 55.226 56.400 -0.108 0.000 0.769 455 E CB 1.950 31.593 29.700 -0.095 0.000 1.251 455 E HN 0.696 nan 8.360 nan 0.000 0.450 456 Q N 1.689 121.508 119.800 0.032 0.000 2.241 456 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 456 Q C -1.076 174.932 176.000 0.014 0.000 0.917 456 Q CA -0.698 55.145 55.803 0.065 0.000 0.919 456 Q CB 1.468 30.260 28.738 0.089 0.000 1.237 456 Q HN 0.541 nan 8.270 nan 0.000 0.434 457 R N 2.121 122.627 120.500 0.010 0.000 2.584 457 R HA 0.393 4.733 4.340 -0.000 0.000 0.276 457 R C -1.353 174.950 176.300 0.005 0.000 1.046 457 R CA -0.631 55.468 56.100 -0.002 0.000 0.906 457 R CB 1.463 31.750 30.300 -0.020 0.000 1.215 457 R HN 0.673 nan 8.270 nan 0.000 0.449 458 R N 1.834 122.337 120.500 0.005 0.000 2.486 458 R HA 0.578 4.917 4.340 -0.000 0.000 0.286 458 R C -0.502 175.800 176.300 0.002 0.000 0.999 458 R CA -0.701 55.403 56.100 0.005 0.000 0.993 458 R CB 1.366 31.669 30.300 0.005 0.000 1.084 458 R HN 0.495 nan 8.270 nan 0.000 0.487 459 A N 1.444 124.265 122.820 0.002 0.000 2.366 459 A HA 0.335 4.655 4.320 -0.000 0.000 0.272 459 A C 0.061 177.646 177.584 0.001 0.000 1.135 459 A CA -0.500 51.538 52.037 0.001 0.000 0.804 459 A CB 0.352 19.351 19.000 -0.001 0.000 1.064 459 A HN 0.769 nan 8.150 nan 0.000 0.499 460 T N -0.071 114.484 114.554 0.001 0.000 2.756 460 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 460 T C -0.614 174.085 174.700 -0.001 0.000 0.985 460 T CA -0.188 61.911 62.100 -0.001 0.000 0.955 460 T CB 0.434 69.300 68.868 -0.003 0.000 0.930 460 T HN 0.697 nan 8.240 nan 0.000 0.451 461 D N 2.175 122.574 120.400 -0.002 0.000 2.873 461 D HA -0.056 4.584 4.640 -0.000 0.000 0.228 461 D C 1.169 177.467 176.300 -0.003 0.000 1.122 461 D CA 1.493 55.491 54.000 -0.003 0.000 0.758 461 D CB -1.612 39.185 40.800 -0.004 0.000 1.094 461 D HN 1.505 nan 8.370 nan 0.000 0.434 462 G N -2.024 106.774 108.800 -0.002 0.000 2.148 462 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.254 462 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.254 462 G C 0.213 175.110 174.900 -0.006 0.000 0.981 462 G CA 0.214 45.312 45.100 -0.003 0.000 0.670 462 G HN 0.900 nan 8.290 nan 0.000 0.528 463 V N -0.311 119.600 119.914 -0.004 0.000 3.012 463 V HA 0.740 4.860 4.120 -0.000 0.000 0.307 463 V C -0.817 175.276 176.094 -0.001 0.000 1.166 463 V CA -0.962 61.335 62.300 -0.006 0.000 0.974 463 V CB 2.127 33.949 31.823 -0.002 0.000 1.040 463 V HN 0.247 nan 8.190 nan 0.000 0.428 464 I N 3.589 124.152 120.570 -0.012 0.000 2.441 464 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 464 I C -0.356 175.757 176.117 -0.005 0.000 0.994 464 I CA -0.203 61.090 61.300 -0.011 0.000 1.144 464 I CB 1.506 39.482 38.000 -0.040 0.000 1.314 464 I HN 0.603 nan 8.210 nan 0.000 0.445 465 H N 7.718 126.756 119.070 -0.053 0.000 2.623 465 H HA 0.417 4.973 4.556 -0.000 0.000 0.299 465 H C -1.380 173.910 175.328 -0.064 0.000 1.052 465 H CA -0.543 55.468 56.048 -0.060 0.000 1.231 465 H CB 0.786 30.516 29.762 -0.053 0.000 1.389 465 H HN 0.414 nan 8.280 nan 0.000 0.469 466 L N 4.399 125.350 121.223 -0.452 0.000 2.260 466 L HA 0.146 4.486 4.340 -0.000 0.000 0.289 466 L C 0.670 177.351 176.870 -0.315 0.000 1.057 466 L CA -0.462 54.206 54.840 -0.286 0.000 0.811 466 L CB 1.379 43.296 42.059 -0.237 0.000 1.184 466 L HN 0.438 nan 8.230 nan 0.000 0.429 467 S N 5.385 121.040 115.700 -0.074 0.000 2.420 467 S HA 0.602 5.072 4.470 -0.000 0.000 0.313 467 S C -0.520 174.055 174.600 -0.041 0.000 1.079 467 S CA -0.492 57.703 58.200 -0.009 0.000 1.104 467 S CB 0.095 63.346 63.200 0.085 0.000 0.969 467 S HN 0.450 nan 8.310 nan 0.000 0.471 468 I N 4.782 125.314 120.570 -0.063 0.000 2.474 468 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 468 I C -0.831 175.263 176.117 -0.038 0.000 1.005 468 I CA -0.944 60.321 61.300 -0.060 0.000 1.113 468 I CB 2.268 40.214 38.000 -0.090 0.000 1.289 468 I HN 0.316 nan 8.210 nan 0.000 0.436 469 V N 7.149 127.051 119.914 -0.019 0.000 2.448 469 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 469 V C -0.342 175.757 176.094 0.008 0.000 1.025 469 V CA -0.569 61.728 62.300 -0.005 0.000 0.859 469 V CB 1.623 33.449 31.823 0.005 0.000 0.988 469 V HN 0.425 nan 8.190 nan 0.000 0.431 470 L N 4.889 126.117 121.223 0.008 0.000 2.298 470 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 470 L C 0.788 177.682 176.870 0.041 0.000 1.013 470 L CA 0.086 54.944 54.840 0.031 0.000 0.824 470 L CB 1.910 43.979 42.059 0.018 0.000 1.221 470 L HN 0.845 nan 8.230 nan 0.000 0.418 471 S N 1.959 117.695 115.700 0.060 0.000 2.633 471 S HA 0.214 4.683 4.470 -0.000 0.000 0.257 471 S C 0.115 174.756 174.600 0.069 0.000 1.265 471 S CA -0.782 57.452 58.200 0.056 0.000 0.980 471 S CB 0.445 63.678 63.200 0.055 0.000 1.017 471 S HN 0.529 nan 8.310 nan 0.000 0.577 472 K N 1.047 121.484 120.400 0.062 0.000 2.453 472 K HA -0.040 4.280 4.320 -0.000 0.000 0.280 472 K C -0.208 176.450 176.600 0.097 0.000 1.045 472 K CA 0.383 56.713 56.287 0.071 0.000 1.059 472 K CB -0.446 32.090 32.500 0.060 0.000 0.901 472 K HN 0.599 nan 8.250 nan 0.000 0.475 473 N N 2.090 120.859 118.700 0.116 0.000 2.725 473 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 473 N C -0.798 174.814 175.510 0.168 0.000 1.103 473 N CA 1.095 54.233 53.050 0.145 0.000 0.707 473 N CB -0.884 37.679 38.487 0.126 0.000 1.043 473 N HN 0.768 nan 8.380 nan 0.000 0.553 474 E N 0.384 120.687 120.200 0.170 0.000 2.338 474 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 474 E C -0.389 176.367 176.600 0.260 0.000 1.029 474 E CA -0.387 56.132 56.400 0.199 0.000 0.872 474 E CB 0.827 30.625 29.700 0.162 0.000 1.015 474 E HN 0.037 nan 8.360 nan 0.000 0.417 475 V N 3.543 123.642 119.914 0.309 0.000 2.581 475 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 475 V C 0.034 176.378 176.094 0.416 0.000 1.041 475 V CA -0.640 61.897 62.300 0.394 0.000 0.907 475 V CB 1.821 33.892 31.823 0.413 0.000 0.994 475 V HN 0.775 nan 8.190 nan 0.000 0.442 476 T N 4.447 119.181 114.554 0.300 0.000 2.956 476 T HA 0.502 4.852 4.350 -0.000 0.000 0.312 476 T C -1.660 172.926 174.700 -0.190 0.000 1.151 476 T CA -0.405 61.723 62.100 0.047 0.000 1.024 476 T CB 1.377 70.255 68.868 0.016 0.000 1.140 476 T HN 0.587 nan 8.240 nan 0.000 0.473 477 L N 6.347 127.186 121.223 -0.639 0.000 2.296 477 L HA 0.653 4.992 4.340 -0.000 0.000 0.286 477 L C -1.063 175.570 176.870 -0.395 0.000 1.023 477 L CA -0.851 53.628 54.840 -0.602 0.000 0.812 477 L CB 0.933 42.384 42.059 -1.014 0.000 1.223 477 L HN 0.676 nan 8.230 nan 0.000 0.421 478 I N 4.409 124.814 120.570 -0.274 0.000 2.418 478 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 478 I C -0.499 175.499 176.117 -0.197 0.000 1.008 478 I CA -0.599 60.565 61.300 -0.227 0.000 1.104 478 I CB 2.145 40.030 38.000 -0.192 0.000 1.264 478 I HN 0.589 nan 8.210 nan 0.000 0.438 479 E N 6.106 126.194 120.200 -0.187 0.000 2.195 479 E HA 0.643 4.992 4.350 -0.000 0.000 0.271 479 E C -1.142 175.377 176.600 -0.135 0.000 0.923 479 E CA -0.712 55.608 56.400 -0.133 0.000 0.790 479 E CB 3.009 32.653 29.700 -0.093 0.000 1.155 479 E HN 0.405 nan 8.360 nan 0.000 0.402 480 I N 2.989 123.506 120.570 -0.088 0.000 2.476 480 I HA 0.138 4.308 4.170 -0.000 0.000 0.281 480 I C -0.449 175.662 176.117 -0.011 0.000 1.040 480 I CA -0.347 60.909 61.300 -0.073 0.000 1.094 480 I CB 1.156 39.106 38.000 -0.084 0.000 1.219 480 I HN 0.289 nan 8.210 nan 0.000 0.450 481 E N 5.234 125.463 120.200 0.048 0.000 2.222 481 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 481 E C -0.630 176.018 176.600 0.079 0.000 0.982 481 E CA -0.945 55.505 56.400 0.084 0.000 0.842 481 E CB 1.753 31.547 29.700 0.156 0.000 1.144 481 E HN 0.460 nan 8.360 nan 0.000 0.397 482 Q N 1.328 121.157 119.800 0.050 0.000 2.263 482 Q HA 0.036 4.376 4.340 -0.000 0.000 0.289 482 Q C -0.744 175.284 176.000 0.046 0.000 1.061 482 Q CA 0.045 55.871 55.803 0.039 0.000 0.927 482 Q CB 0.619 29.371 28.738 0.022 0.000 1.154 482 Q HN 0.238 nan 8.270 nan 0.000 0.378 483 V N 6.184 126.126 119.914 0.047 0.000 2.408 483 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 483 V C 0.013 176.114 176.094 0.011 0.000 1.047 483 V CA -0.096 62.221 62.300 0.028 0.000 0.937 483 V CB 0.936 32.783 31.823 0.040 0.000 0.999 483 V HN 0.689 nan 8.190 nan 0.000 0.472 484 R N 3.294 123.794 120.500 -0.000 0.000 2.296 484 R HA 0.242 4.582 4.340 -0.000 0.000 0.327 484 R C -0.293 176.008 176.300 0.002 0.000 1.137 484 R CA -0.410 55.691 56.100 0.001 0.000 1.020 484 R CB 0.224 30.523 30.300 -0.001 0.000 1.110 484 R HN 0.611 nan 8.270 nan 0.000 0.499 485 D N 2.125 122.531 120.400 0.009 0.000 2.343 485 D HA -0.007 4.633 4.640 -0.000 0.000 0.255 485 D C 0.156 176.479 176.300 0.038 0.000 1.187 485 D CA 0.192 54.201 54.000 0.014 0.000 0.875 485 D CB 0.973 41.779 40.800 0.011 0.000 1.136 485 D HN 0.484 nan 8.370 nan 0.000 0.469 486 E N 1.445 121.687 120.200 0.071 0.000 2.481 486 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 486 E C 1.257 178.010 176.600 0.255 0.000 1.027 486 E CA 0.003 56.486 56.400 0.138 0.000 0.900 486 E CB 0.480 30.277 29.700 0.162 0.000 0.993 486 E HN 0.424 nan 8.360 nan 0.000 0.482 487 T N 0.733 115.380 114.554 0.154 0.000 2.778 487 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 487 T C 2.116 176.934 174.700 0.196 0.000 1.050 487 T CA 1.740 63.914 62.100 0.124 0.000 1.137 487 T CB -0.181 68.678 68.868 -0.015 0.000 0.860 487 T HN 0.288 nan 8.240 nan 0.000 0.468 488 S N 1.455 117.231 115.700 0.127 0.000 2.447 488 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 488 S C 2.206 176.858 174.600 0.086 0.000 1.006 488 S CA 1.417 59.669 58.200 0.086 0.000 0.957 488 S CB -0.899 62.328 63.200 0.046 0.000 0.773 488 S HN 0.693 nan 8.310 nan 0.000 0.507 489 T N -1.895 112.713 114.554 0.089 0.000 3.035 489 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 489 T C 0.294 174.952 174.700 -0.070 0.000 1.109 489 T CA 0.181 62.265 62.100 -0.026 0.000 1.119 489 T CB -0.808 67.990 68.868 -0.117 0.000 0.900 489 T HN 0.465 nan 8.240 nan 0.000 0.503 490 Y N 2.347 122.638 120.300 -0.016 0.000 2.735 490 Y HA 0.497 5.047 4.550 -0.000 0.000 0.354 490 Y C 0.301 176.194 175.900 -0.012 0.000 1.288 490 Y CA -1.397 56.693 58.100 -0.016 0.000 1.836 490 Y CB -0.612 37.836 38.460 -0.020 0.000 1.920 490 Y HN -0.042 nan 8.280 nan 0.000 0.438 491 V N 1.791 121.754 119.914 0.082 0.000 2.493 491 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 491 V C 1.235 177.360 176.094 0.052 0.000 1.016 491 V CA 1.153 63.486 62.300 0.054 0.000 1.097 491 V CB 0.295 32.131 31.823 0.021 0.000 0.947 491 V HN 0.985 nan 8.190 nan 0.000 0.479 492 G N 4.124 112.951 108.800 0.046 0.000 2.143 492 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 492 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 492 G C 0.097 175.021 174.900 0.040 0.000 0.981 492 G CA 0.245 45.366 45.100 0.036 0.000 0.665 492 G HN 0.847 nan 8.290 nan 0.000 0.528 493 L N 0.656 121.913 121.223 0.056 0.000 2.499 493 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 493 L C -0.491 176.384 176.870 0.008 0.000 1.195 493 L CA 0.156 55.018 54.840 0.037 0.000 0.882 493 L CB 0.786 42.862 42.059 0.028 0.000 1.133 493 L HN 0.137 nan 8.230 nan 0.000 0.483 494 D N 3.007 123.408 120.400 0.001 0.000 2.478 494 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 494 D C 0.044 176.343 176.300 -0.000 0.000 1.364 494 D CA -0.422 53.578 54.000 -0.000 0.000 0.987 494 D CB 1.357 42.164 40.800 0.011 0.000 1.328 494 D HN 0.539 nan 8.370 nan 0.000 0.584 495 D N 1.942 122.334 120.400 -0.013 0.000 2.263 495 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 495 D C 1.977 178.315 176.300 0.064 0.000 0.971 495 D CA 0.938 54.935 54.000 -0.006 0.000 0.867 495 D CB 0.120 40.897 40.800 -0.038 0.000 0.929 495 D HN 0.617 nan 8.370 nan 0.000 0.492 496 G N 0.329 109.161 108.800 0.055 0.000 2.679 496 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.212 496 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.212 496 G C 1.306 176.240 174.900 0.057 0.000 1.137 496 G CA 0.160 45.298 45.100 0.064 0.000 0.787 496 G HN 0.150 nan 8.290 nan 0.000 0.534 497 E N -0.027 120.203 120.200 0.050 0.000 2.478 497 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 497 E C 0.670 177.306 176.600 0.060 0.000 1.045 497 E CA -0.066 56.360 56.400 0.043 0.000 0.868 497 E CB 0.458 30.177 29.700 0.030 0.000 0.885 497 E HN 0.463 nan 8.360 nan 0.000 0.505 498 I N 1.784 122.413 120.570 0.098 0.000 2.365 498 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 498 I C 0.429 176.644 176.117 0.165 0.000 1.004 498 I CA -0.500 60.890 61.300 0.150 0.000 1.311 498 I CB 1.004 39.133 38.000 0.215 0.000 1.401 498 I HN -0.280 nan 8.210 nan 0.000 0.491 499 T N 4.722 119.337 114.554 0.102 0.000 2.658 499 T HA -0.099 4.250 4.350 -0.000 0.000 0.252 499 T C 1.035 175.670 174.700 -0.108 0.000 1.021 499 T CA 1.216 63.328 62.100 0.020 0.000 1.169 499 T CB -0.082 68.797 68.868 0.018 0.000 1.015 499 T HN 1.096 nan 8.240 nan 0.000 0.489 500 S N 1.243 116.828 115.700 -0.191 0.000 2.596 500 S HA -0.209 4.261 4.470 -0.000 0.000 0.260 500 S C 0.028 174.325 174.600 -0.505 0.000 1.282 500 S CA 0.933 58.897 58.200 -0.394 0.000 1.357 500 S CB -2.293 60.574 63.200 -0.555 0.000 1.674 500 S HN 0.743 nan 8.310 nan 0.000 0.641 501 Y N 2.343 122.640 120.300 -0.005 0.000 2.534 501 Y HA 0.770 5.320 4.550 -0.000 0.000 0.329 501 Y C 0.994 176.890 175.900 -0.008 0.000 1.154 501 Y CA -0.136 57.959 58.100 -0.007 0.000 1.192 501 Y CB 1.962 40.415 38.460 -0.010 0.000 1.275 501 Y HN 0.500 nan 8.280 nan 0.000 0.491 502 S N 0.000 115.799 115.700 0.165 0.000 2.498 502 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 502 S CA 0.000 58.249 58.200 0.081 0.000 1.107 502 S CB 0.000 63.229 63.200 0.048 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517