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_A 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 0.000 174.859 174.900 -0.069 0.000 0.946 2 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 3 V N 2.631 122.500 119.914 -0.075 0.000 2.350 3 V HA 0.483 4.603 4.120 0.000 0.000 0.276 3 V C 0.279 176.292 176.094 -0.135 0.000 1.028 3 V CA -0.726 61.518 62.300 -0.093 0.000 0.860 3 V CB 1.447 33.224 31.823 -0.076 0.000 0.990 3 V HN 0.572 nan 8.190 nan 0.000 0.453 4 V N 5.248 125.047 119.914 -0.192 0.000 2.370 4 V HA 0.367 4.487 4.120 0.000 0.000 0.279 4 V C 0.223 176.136 176.094 -0.302 0.000 1.029 4 V CA -0.704 61.394 62.300 -0.337 0.000 0.870 4 V CB 1.502 33.026 31.823 -0.498 0.000 0.984 4 V HN 0.799 nan 8.190 nan 0.000 0.451 5 N N 3.710 122.239 118.700 -0.286 0.000 2.439 5 N HA 0.287 5.027 4.740 0.000 0.000 0.249 5 N C -0.561 174.812 175.510 -0.228 0.000 1.003 5 N CA -0.165 52.766 53.050 -0.198 0.000 0.942 5 N CB 1.945 40.359 38.487 -0.122 0.000 1.115 5 N HN 0.400 nan 8.380 nan 0.000 0.505 6 V N 5.281 125.084 119.914 -0.186 0.000 2.408 6 V HA 0.209 4.329 4.120 0.000 0.000 0.267 6 V C -1.773 174.288 176.094 -0.055 0.000 1.047 6 V CA -1.361 60.859 62.300 -0.133 0.000 0.937 6 V CB 0.870 32.630 31.823 -0.106 0.000 0.999 6 V HN 0.469 nan 8.190 nan 0.000 0.472 7 P HA 0.191 nan 4.420 nan 0.000 0.272 7 P C 0.828 178.132 177.300 0.006 0.000 1.230 7 P CA -0.069 63.033 63.100 0.004 0.000 0.788 7 P CB 0.708 32.427 31.700 0.031 0.000 0.949 8 S N -0.171 115.532 115.700 0.005 0.000 2.387 8 S HA -0.001 4.469 4.470 0.000 0.000 0.226 8 S C 0.617 175.224 174.600 0.013 0.000 1.026 8 S CA 0.967 59.170 58.200 0.006 0.000 0.972 8 S CB -0.398 62.805 63.200 0.004 0.000 0.814 8 S HN 0.522 nan 8.310 nan 0.000 0.477 9 N N -0.269 118.442 118.700 0.019 0.000 2.229 9 N HA 0.504 5.244 4.740 0.000 0.000 0.298 9 N C -0.649 174.880 175.510 0.032 0.000 1.114 9 N CA -0.370 52.694 53.050 0.024 0.000 0.776 9 N CB 2.080 40.580 38.487 0.021 0.000 1.501 9 N HN 0.221 nan 8.380 nan 0.000 0.474 10 G N -0.062 108.760 108.800 0.036 0.000 2.524 10 G HA2 0.343 4.304 3.960 0.000 0.000 0.310 10 G HA3 0.343 4.304 3.960 0.000 0.000 0.310 10 G C 0.514 175.437 174.900 0.039 0.000 1.279 10 G CA -0.265 44.860 45.100 0.041 0.000 0.974 10 G HN 0.423 nan 8.290 nan 0.000 0.484 11 R N 0.019 120.541 120.500 0.037 0.000 2.140 11 R HA 0.125 4.465 4.340 0.000 0.000 0.213 11 R C 0.713 177.037 176.300 0.039 0.000 1.059 11 R CA 0.801 56.922 56.100 0.034 0.000 1.000 11 R CB -0.003 30.314 30.300 0.029 0.000 0.910 11 R HN 0.481 nan 8.270 nan 0.000 0.455 12 E N 1.027 121.254 120.200 0.044 0.000 2.280 12 E HA 0.219 4.569 4.350 0.000 0.000 0.264 12 E C -0.600 176.045 176.600 0.074 0.000 1.064 12 E CA -0.403 56.029 56.400 0.052 0.000 0.900 12 E CB 0.825 30.555 29.700 0.049 0.000 1.123 12 E HN 0.034 nan 8.360 nan 0.000 0.418 13 K N 1.222 121.672 120.400 0.083 0.000 2.244 13 K HA 0.308 4.628 4.320 0.000 0.000 0.260 13 K C -0.370 176.329 176.600 0.165 0.000 0.951 13 K CA -0.849 55.505 56.287 0.112 0.000 0.826 13 K CB 1.325 33.871 32.500 0.076 0.000 1.108 13 K HN 0.366 nan 8.250 nan 0.000 0.433 14 F N 4.135 124.127 119.950 0.071 0.000 2.471 14 F HA 0.137 4.664 4.527 0.000 0.000 0.365 14 F C 0.379 176.278 175.800 0.165 0.000 1.095 14 F CA -0.260 57.802 58.000 0.103 0.000 1.174 14 F CB 0.457 39.512 39.000 0.091 0.000 1.105 14 F HN 0.205 nan 8.300 nan 0.000 0.535 15 K N 5.690 125.816 120.400 -0.456 0.000 2.138 15 K HA 0.139 4.459 4.320 0.000 0.000 0.251 15 K C 0.602 177.000 176.600 -0.338 0.000 1.015 15 K CA -0.456 55.659 56.287 -0.288 0.000 0.917 15 K CB 0.875 33.302 32.500 -0.122 0.000 1.021 15 K HN 0.676 nan 8.250 nan 0.000 0.485 16 K N 1.418 121.765 120.400 -0.088 0.000 2.417 16 K HA 0.028 4.349 4.320 0.000 0.000 0.196 16 K C 0.655 177.165 176.600 -0.150 0.000 1.023 16 K CA -0.028 56.214 56.287 -0.074 0.000 1.122 16 K CB 0.125 32.592 32.500 -0.055 0.000 0.850 16 K HN 0.362 nan 8.250 nan 0.000 0.521 17 N N 1.457 120.162 118.700 0.009 0.000 2.272 17 N HA -0.198 4.542 4.740 0.000 0.000 0.185 17 N C 1.410 176.945 175.510 0.041 0.000 1.014 17 N CA 1.051 54.145 53.050 0.073 0.000 0.870 17 N CB -0.268 38.316 38.487 0.162 0.000 0.975 17 N HN 0.520 nan 8.380 nan 0.000 0.433 18 W N 2.111 123.396 121.300 -0.026 0.000 2.465 18 W HA -0.036 4.624 4.660 0.000 0.000 0.268 18 W C 0.533 177.014 176.519 -0.062 0.000 1.242 18 W CA 0.728 57.893 57.345 -0.300 0.000 1.248 18 W CB -0.445 29.005 29.460 -0.017 0.000 1.118 18 W HN 0.203 nan 8.180 nan 0.000 0.587 19 K N -0.635 119.237 120.400 -0.880 0.000 2.646 19 K HA 0.115 4.435 4.320 0.000 0.000 0.206 19 K C 1.045 177.586 176.600 -0.098 0.000 1.069 19 K CA -0.565 55.374 56.287 -0.581 0.000 1.067 19 K CB -0.997 30.654 32.500 -1.415 0.000 0.807 19 K HN -0.044 nan 8.250 nan 0.000 0.482 20 F N 0.970 120.841 119.950 -0.131 0.000 2.146 20 F HA 0.006 4.533 4.527 0.000 0.000 0.298 20 F C 0.551 176.448 175.800 0.162 0.000 1.096 20 F CA 0.621 58.641 58.000 0.034 0.000 1.275 20 F CB 0.343 39.370 39.000 0.045 0.000 1.008 20 F HN 0.258 nan 8.300 nan 0.000 0.480 21 C N 0.024 119.504 119.300 0.300 0.000 2.994 21 C HA 0.756 5.216 4.460 0.000 0.000 0.305 21 C C -0.930 173.934 174.990 -0.210 0.000 1.251 21 C CA -0.867 58.204 59.018 0.087 0.000 1.478 21 C CB 1.023 28.895 27.740 0.220 0.000 1.922 21 C HN 0.038 nan 8.230 nan 0.000 0.472 22 V N 3.101 122.689 119.914 -0.542 0.000 3.007 22 V HA 0.891 5.011 4.120 0.000 0.000 0.311 22 V C 0.429 176.274 176.094 -0.415 0.000 1.120 22 V CA 0.517 62.361 62.300 -0.760 0.000 0.980 22 V CB 2.143 32.920 31.823 -1.744 0.000 1.033 22 V HN 1.235 nan 8.190 nan 0.000 0.429 23 G N 1.727 110.375 108.800 -0.253 0.000 2.528 23 G HA2 0.607 4.567 3.960 0.000 0.000 0.289 23 G HA3 0.607 4.567 3.960 0.000 0.000 0.289 23 G C -0.379 174.385 174.900 -0.227 0.000 1.192 23 G CA 0.278 45.305 45.100 -0.122 0.000 0.921 23 G HN 1.083 nan 8.290 nan 0.000 0.512 24 T N -1.826 112.530 114.554 -0.329 0.000 2.853 24 T HA 0.599 4.949 4.350 0.000 0.000 0.311 24 T C 0.567 175.091 174.700 -0.293 0.000 1.307 24 T CA 0.362 62.386 62.100 -0.127 0.000 1.019 24 T CB 1.023 69.987 68.868 0.160 0.000 1.264 24 T HN 1.078 nan 8.240 nan 0.000 0.497 25 G N 1.579 110.383 108.800 0.008 0.000 2.712 25 G HA2 0.423 4.383 3.960 0.000 0.000 0.258 25 G HA3 0.423 4.383 3.960 0.000 0.000 0.258 25 G C 0.162 174.994 174.900 -0.113 0.000 1.241 25 G CA -0.587 44.461 45.100 -0.086 0.000 0.923 25 G HN 1.067 nan 8.290 nan 0.000 0.548 26 R N -0.429 119.887 120.500 -0.307 0.000 2.734 26 R HA 0.107 4.448 4.340 0.000 0.000 0.266 26 R C 1.005 177.168 176.300 -0.228 0.000 1.044 26 R CA -0.557 55.364 56.100 -0.299 0.000 1.128 26 R CB 0.395 30.203 30.300 -0.820 0.000 1.010 26 R HN 0.341 nan 8.270 nan 0.000 0.461 27 L N 2.199 123.337 121.223 -0.142 0.000 2.191 27 L HA -0.105 4.235 4.340 0.000 0.000 0.212 27 L C 2.376 179.087 176.870 -0.264 0.000 1.103 27 L CA 1.933 56.696 54.840 -0.128 0.000 0.769 27 L CB -0.997 41.045 42.059 -0.027 0.000 0.908 27 L HN 1.093 nan 8.230 nan 0.000 0.438 28 G N 0.054 108.691 108.800 -0.271 0.000 2.448 28 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 28 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 28 G C 1.646 176.313 174.900 -0.388 0.000 1.127 28 G CA 0.236 45.151 45.100 -0.309 0.000 0.766 28 G HN 0.293 nan 8.290 nan 0.000 0.552 29 L N 0.568 121.555 121.223 -0.393 0.000 2.376 29 L HA 0.067 4.407 4.340 0.000 0.000 0.219 29 L C 3.147 179.637 176.870 -0.634 0.000 1.133 29 L CA 0.488 55.111 54.840 -0.361 0.000 0.816 29 L CB -0.178 41.764 42.059 -0.195 0.000 0.933 29 L HN 0.282 nan 8.230 nan 0.000 0.449 30 A N 0.085 122.287 122.820 -1.031 0.000 2.178 30 A HA -0.103 4.217 4.320 0.000 0.000 0.218 30 A C 2.136 179.286 177.584 -0.723 0.000 1.157 30 A CA 0.971 52.074 52.037 -1.557 0.000 0.689 30 A CB -0.540 17.756 19.000 -1.174 0.000 0.787 30 A HN 0.424 nan 8.150 nan 0.000 0.465 31 L N -0.702 120.204 121.223 -0.529 0.000 2.376 31 L HA -0.088 4.252 4.340 0.000 0.000 0.219 31 L C 1.068 177.785 176.870 -0.254 0.000 1.133 31 L CA 0.312 54.922 54.840 -0.384 0.000 0.816 31 L CB -0.356 41.416 42.059 -0.479 0.000 0.933 31 L HN 0.467 nan 8.230 nan 0.000 0.449 32 Q N 0.463 120.128 119.800 -0.226 0.000 2.314 32 Q HA -0.023 4.317 4.340 0.000 0.000 0.258 32 Q C 0.956 176.928 176.000 -0.047 0.000 0.954 32 Q CA 0.022 55.755 55.803 -0.117 0.000 0.890 32 Q CB 1.487 30.172 28.738 -0.087 0.000 1.210 32 Q HN 0.089 nan 8.270 nan 0.000 0.410 33 K N 2.354 122.727 120.400 -0.044 0.000 2.026 33 K HA -0.271 4.049 4.320 0.000 0.000 0.208 33 K C 1.546 178.145 176.600 -0.001 0.000 1.048 33 K CA 1.805 58.084 56.287 -0.013 0.000 0.929 33 K CB 0.155 32.644 32.500 -0.018 0.000 0.713 33 K HN 0.539 nan 8.250 nan 0.000 0.439 34 E N 0.205 120.372 120.200 -0.056 0.000 2.086 34 E HA -0.265 4.085 4.350 0.000 0.000 0.200 34 E C 1.790 178.264 176.600 -0.210 0.000 1.012 34 E CA 1.875 58.187 56.400 -0.147 0.000 0.812 34 E CB -0.552 29.008 29.700 -0.233 0.000 0.743 34 E HN 0.497 nan 8.360 nan 0.000 0.453 35 Y N 0.323 120.477 120.300 -0.243 0.000 2.081 35 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 35 Y C 2.011 177.954 175.900 0.072 0.000 1.163 35 Y CA 2.077 60.102 58.100 -0.125 0.000 1.135 35 Y CB -0.181 38.251 38.460 -0.046 0.000 0.970 35 Y HN 0.064 nan 8.280 nan 0.000 0.498 36 L N -0.187 121.243 121.223 0.344 0.000 2.141 36 L HA -0.207 4.133 4.340 0.000 0.000 0.209 36 L C 1.959 178.936 176.870 0.178 0.000 1.094 36 L CA 1.134 56.130 54.840 0.260 0.000 0.763 36 L CB -0.572 41.582 42.059 0.158 0.000 0.908 36 L HN 0.245 nan 8.230 nan 0.000 0.437 37 D N -0.607 119.883 120.400 0.151 0.000 2.123 37 D HA -0.193 4.447 4.640 0.000 0.000 0.196 37 D C 2.087 178.534 176.300 0.246 0.000 0.992 37 D CA 1.373 55.474 54.000 0.169 0.000 0.833 37 D CB -0.168 40.738 40.800 0.177 0.000 0.954 37 D HN 0.469 nan 8.370 nan 0.000 0.455 38 H N -0.277 118.824 119.070 0.052 0.000 2.395 38 H HA 0.040 4.596 4.556 0.000 0.000 0.299 38 H C 2.300 177.765 175.328 0.228 0.000 1.070 38 H CA 0.110 56.194 56.048 0.061 0.000 1.356 38 H CB 0.292 29.991 29.762 -0.104 0.000 1.401 38 H HN 0.076 nan 8.280 nan 0.000 0.524 39 L N 1.215 122.679 121.223 0.402 0.000 2.056 39 L HA -0.174 4.166 4.340 0.000 0.000 0.207 39 L C 2.566 179.489 176.870 0.089 0.000 1.078 39 L CA 1.230 56.148 54.840 0.130 0.000 0.749 39 L CB -0.235 41.790 42.059 -0.056 0.000 0.901 39 L HN 0.206 nan 8.230 nan 0.000 0.433 40 K N -0.112 120.355 120.400 0.112 0.000 2.032 40 K HA -0.262 4.058 4.320 0.000 0.000 0.209 40 K C 2.143 178.798 176.600 0.092 0.000 1.048 40 K CA 1.711 58.047 56.287 0.081 0.000 0.927 40 K CB -0.178 32.369 32.500 0.078 0.000 0.712 40 K HN 0.180 nan 8.250 nan 0.000 0.441 41 L N 1.070 122.360 121.223 0.113 0.000 2.017 41 L HA -0.151 4.189 4.340 0.000 0.000 0.208 41 L C 2.083 179.086 176.870 0.222 0.000 1.073 41 L CA 1.478 56.392 54.840 0.122 0.000 0.745 41 L CB -0.590 41.488 42.059 0.033 0.000 0.894 41 L HN -0.023 nan 8.230 nan 0.000 0.432 42 V N -0.333 119.740 119.914 0.265 0.000 2.407 42 V HA -0.254 3.866 4.120 0.000 0.000 0.248 42 V C 2.641 178.807 176.094 0.120 0.000 1.055 42 V CA 1.676 64.158 62.300 0.303 0.000 1.049 42 V CB -0.545 31.495 31.823 0.363 0.000 0.662 42 V HN 0.560 nan 8.190 nan 0.000 0.455 43 Q N -0.610 119.233 119.800 0.072 0.000 2.245 43 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 43 Q C 2.152 178.149 176.000 -0.004 0.000 0.955 43 Q CA 1.049 56.850 55.803 -0.003 0.000 0.870 43 Q CB -0.083 28.637 28.738 -0.028 0.000 0.945 43 Q HN 0.707 nan 8.270 nan 0.000 0.461 44 E N 0.053 120.279 120.200 0.043 0.000 2.107 44 E HA -0.104 4.246 4.350 0.000 0.000 0.191 44 E C 1.601 178.231 176.600 0.050 0.000 0.982 44 E CA 0.705 57.133 56.400 0.047 0.000 0.809 44 E CB 0.321 30.064 29.700 0.071 0.000 0.756 44 E HN 0.046 nan 8.360 nan 0.000 0.459 45 K N -0.298 120.144 120.400 0.071 0.000 2.335 45 K HA 0.224 4.544 4.320 0.000 0.000 0.195 45 K C 0.320 176.884 176.600 -0.059 0.000 1.058 45 K CA 0.364 56.686 56.287 0.059 0.000 0.988 45 K CB 1.078 33.688 32.500 0.182 0.000 0.880 45 K HN 0.072 nan 8.250 nan 0.000 0.513 46 I N 0.303 120.780 120.570 -0.155 0.000 2.497 46 I HA 0.242 4.412 4.170 0.000 0.000 0.284 46 I C -0.108 175.767 176.117 -0.403 0.000 1.060 46 I CA -0.832 60.271 61.300 -0.328 0.000 1.071 46 I CB 2.173 39.837 38.000 -0.560 0.000 1.216 46 I HN -0.120 nan 8.210 nan 0.000 0.442 47 G N 6.157 114.746 108.800 -0.353 0.000 2.807 47 G HA2 0.462 4.422 3.960 0.000 0.000 0.316 47 G HA3 0.462 4.422 3.960 0.000 0.000 0.316 47 G C -0.298 174.370 174.900 -0.386 0.000 0.900 47 G CA -0.235 44.691 45.100 -0.289 0.000 1.499 47 G HN 0.342 nan 8.290 nan 0.000 0.484 48 F N 0.355 120.147 119.950 -0.264 0.000 2.545 48 F HA 0.188 4.715 4.527 0.000 0.000 0.348 48 F C 1.914 177.504 175.800 -0.350 0.000 1.163 48 F CA -0.014 57.798 58.000 -0.313 0.000 1.331 48 F CB 1.200 40.012 39.000 -0.314 0.000 1.138 48 F HN 0.329 nan 8.300 nan 0.000 0.602 49 R N 0.683 121.077 120.500 -0.177 0.000 2.140 49 R HA 0.092 4.432 4.340 0.000 0.000 0.213 49 R C -0.776 175.074 176.300 -0.750 0.000 1.059 49 R CA 0.676 56.510 56.100 -0.443 0.000 1.000 49 R CB 0.159 30.192 30.300 -0.444 0.000 0.910 49 R HN 0.500 nan 8.270 nan 0.000 0.455 50 Y N -0.805 119.237 120.300 -0.429 0.000 2.576 50 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 50 Y C -0.717 174.936 175.900 -0.412 0.000 1.018 50 Y CA -1.101 56.737 58.100 -0.436 0.000 1.050 50 Y CB 2.020 40.238 38.460 -0.403 0.000 1.280 50 Y HN -0.168 nan 8.280 nan 0.000 0.474 51 I N 2.677 123.047 120.570 -0.334 0.000 2.533 51 I HA 0.537 4.707 4.170 0.000 0.000 0.290 51 I C -1.378 174.560 176.117 -0.298 0.000 1.056 51 I CA -0.787 60.241 61.300 -0.453 0.000 1.057 51 I CB 1.093 38.623 38.000 -0.784 0.000 1.240 51 I HN 0.555 nan 8.210 nan 0.000 0.423 52 R N 5.871 126.241 120.500 -0.217 0.000 2.476 52 R HA 0.788 5.128 4.340 0.000 0.000 0.305 52 R C -1.211 175.088 176.300 -0.003 0.000 0.965 52 R CA -0.476 55.545 56.100 -0.132 0.000 0.867 52 R CB 1.654 31.786 30.300 -0.280 0.000 1.176 52 R HN 0.898 nan 8.270 nan 0.000 0.447 53 G N 2.167 110.992 108.800 0.041 0.000 2.645 53 G HA2 0.352 4.312 3.960 0.000 0.000 0.292 53 G HA3 0.352 4.312 3.960 0.000 0.000 0.292 53 G C -1.371 173.627 174.900 0.164 0.000 1.415 53 G CA -0.705 44.460 45.100 0.108 0.000 0.785 53 G HN 0.659 nan 8.290 nan 0.000 0.483 54 H N -1.336 117.854 119.070 0.201 0.000 2.509 54 H HA 0.456 5.012 4.556 0.000 0.000 0.359 54 H C 1.256 176.621 175.328 0.062 0.000 1.253 54 H CA 0.153 56.251 56.048 0.084 0.000 1.373 54 H CB 1.461 31.438 29.762 0.359 0.000 1.555 54 H HN 1.359 nan 8.280 nan 0.000 0.586 55 G N 0.553 109.452 108.800 0.164 0.000 2.132 55 G HA2 -0.289 3.672 3.960 0.000 0.000 0.234 55 G HA3 -0.289 3.672 3.960 0.000 0.000 0.234 55 G C 0.894 175.890 174.900 0.161 0.000 0.989 55 G CA 0.497 45.729 45.100 0.220 0.000 0.676 55 G HN 0.517 nan 8.290 nan 0.000 0.522 56 L N 0.028 121.350 121.223 0.165 0.000 2.012 56 L HA 0.135 4.475 4.340 0.000 0.000 0.210 56 L C 2.331 179.359 176.870 0.263 0.000 1.073 56 L CA 2.735 57.704 54.840 0.214 0.000 0.748 56 L CB -0.262 41.952 42.059 0.259 0.000 0.891 56 L HN 0.384 nan 8.230 nan 0.000 0.431 57 L N -0.993 120.412 121.223 0.303 0.000 2.592 57 L HA 0.182 4.523 4.340 0.000 0.000 0.227 57 L C 1.005 178.082 176.870 0.345 0.000 1.127 57 L CA -0.390 54.648 54.840 0.329 0.000 0.884 57 L CB -0.343 41.941 42.059 0.374 0.000 1.065 57 L HN 0.049 nan 8.230 nan 0.000 0.457 58 S N -0.044 115.865 115.700 0.348 0.000 2.593 58 S HA 0.016 4.486 4.470 0.000 0.000 0.269 58 S C 0.831 175.606 174.600 0.292 0.000 1.334 58 S CA -0.503 57.929 58.200 0.387 0.000 1.015 58 S CB 0.844 64.370 63.200 0.543 0.000 0.912 58 S HN 0.208 nan 8.310 nan 0.000 0.541 59 D N 1.139 121.706 120.400 0.277 0.000 2.347 59 D HA -0.091 4.549 4.640 0.000 0.000 0.215 59 D C 1.493 177.897 176.300 0.174 0.000 0.976 59 D CA 0.463 54.589 54.000 0.211 0.000 0.884 59 D CB -0.052 40.861 40.800 0.189 0.000 0.915 59 D HN 0.664 nan 8.370 nan 0.000 0.526 60 D N 0.919 121.420 120.400 0.169 0.000 2.084 60 D HA -0.131 4.509 4.640 0.000 0.000 0.196 60 D C 2.104 178.529 176.300 0.208 0.000 0.985 60 D CA 0.610 54.693 54.000 0.138 0.000 0.826 60 D CB -0.597 40.232 40.800 0.048 0.000 0.978 60 D HN 0.031 nan 8.370 nan 0.000 0.456 61 V N 0.730 120.747 119.914 0.173 0.000 2.392 61 V HA -0.063 4.057 4.120 0.000 0.000 0.249 61 V C 2.152 178.404 176.094 0.263 0.000 1.059 61 V CA 2.025 64.469 62.300 0.241 0.000 1.051 61 V CB -1.179 30.740 31.823 0.160 0.000 0.658 61 V HN 0.705 nan 8.190 nan 0.000 0.455 62 G N -0.967 107.942 108.800 0.182 0.000 2.132 62 G HA2 -0.278 3.682 3.960 0.000 0.000 0.234 62 G HA3 -0.278 3.682 3.960 0.000 0.000 0.234 62 G C 0.619 175.553 174.900 0.057 0.000 0.989 62 G CA 0.470 45.632 45.100 0.103 0.000 0.676 62 G HN 0.447 nan 8.290 nan 0.000 0.522 63 I N -1.044 119.580 120.570 0.091 0.000 2.179 63 I HA -0.021 4.149 4.170 0.000 0.000 0.242 63 I C 1.438 177.575 176.117 0.033 0.000 1.088 63 I CA 1.097 62.400 61.300 0.004 0.000 1.357 63 I CB -0.061 37.988 38.000 0.081 0.000 1.051 63 I HN 0.333 nan 8.210 nan 0.000 0.409 64 Y N 2.917 123.238 120.300 0.035 0.000 2.341 64 Y HA 0.443 4.994 4.550 0.000 0.000 0.340 64 Y C -0.058 175.846 175.900 0.006 0.000 0.997 64 Y CA -0.681 57.432 58.100 0.022 0.000 1.149 64 Y CB 0.225 38.743 38.460 0.097 0.000 1.171 64 Y HN -0.056 nan 8.280 nan 0.000 0.494 65 R N 4.235 124.314 120.500 -0.702 0.000 2.808 65 R HA 0.461 4.801 4.340 0.000 0.000 0.272 65 R C -1.301 174.591 176.300 -0.680 0.000 0.995 65 R CA -1.004 54.791 56.100 -0.509 0.000 0.917 65 R CB 2.209 32.376 30.300 -0.222 0.000 1.217 65 R HN 0.819 nan 8.270 nan 0.000 0.471 66 E N 0.321 120.300 120.200 -0.368 0.000 2.340 66 E HA 0.594 4.944 4.350 0.000 0.000 0.273 66 E C -0.988 175.514 176.600 -0.162 0.000 0.891 66 E CA -1.200 55.058 56.400 -0.237 0.000 0.757 66 E CB 2.687 32.304 29.700 -0.138 0.000 1.231 66 E HN 0.153 nan 8.360 nan 0.000 0.439 67 V N 1.139 120.966 119.914 -0.146 0.000 3.098 67 V HA -0.142 3.978 4.120 0.000 0.000 0.402 67 V C -0.708 175.329 176.094 -0.096 0.000 0.664 67 V CA 0.140 62.351 62.300 -0.149 0.000 1.893 67 V CB -0.548 31.169 31.823 -0.177 0.000 2.391 67 V HN 0.896 nan 8.190 nan 0.000 0.480 68 E N 4.287 124.437 120.200 -0.084 0.000 2.152 68 E HA 0.612 4.962 4.350 0.000 0.000 0.285 68 E C -0.546 176.023 176.600 -0.052 0.000 1.043 68 E CA -0.466 55.900 56.400 -0.057 0.000 0.839 68 E CB 0.868 30.538 29.700 -0.050 0.000 1.069 68 E HN 0.657 nan 8.360 nan 0.000 0.399 69 I N 5.156 125.704 120.570 -0.036 0.000 2.436 69 I HA 0.151 4.321 4.170 0.000 0.000 0.289 69 I C 0.162 176.268 176.117 -0.017 0.000 1.010 69 I CA -0.481 60.803 61.300 -0.027 0.000 1.098 69 I CB 1.625 39.613 38.000 -0.019 0.000 1.266 69 I HN 0.712 nan 8.210 nan 0.000 0.434 70 D N 4.461 124.851 120.400 -0.016 0.000 4.555 70 D HA -0.229 4.411 4.640 0.000 0.000 0.183 70 D C 1.116 177.409 176.300 -0.012 0.000 0.666 70 D CA 2.361 56.354 54.000 -0.011 0.000 1.462 70 D CB -1.036 39.761 40.800 -0.006 0.000 0.915 70 D HN 0.835 nan 8.370 nan 0.000 0.477 71 G N 0.688 109.483 108.800 -0.009 0.000 4.385 71 G HA2 0.343 4.303 3.960 0.000 0.000 0.283 71 G HA3 0.343 4.303 3.960 0.000 0.000 0.283 71 G C -0.438 174.457 174.900 -0.007 0.000 1.020 71 G CA 0.380 45.474 45.100 -0.010 0.000 0.790 71 G HN 0.363 nan 8.290 nan 0.000 0.420 72 E N 1.020 121.216 120.200 -0.007 0.000 2.191 72 E HA 0.538 4.888 4.350 0.000 0.000 0.274 72 E C -0.049 176.546 176.600 -0.009 0.000 0.948 72 E CA -0.931 55.468 56.400 -0.003 0.000 0.802 72 E CB 0.894 30.596 29.700 0.004 0.000 1.137 72 E HN -0.139 nan 8.360 nan 0.000 0.397 73 M N 3.179 122.776 119.600 -0.005 0.000 2.200 73 M HA 0.288 4.768 4.480 0.000 0.000 0.355 73 M C -0.461 175.834 176.300 -0.008 0.000 1.283 73 M CA 0.471 55.763 55.300 -0.013 0.000 1.124 73 M CB 0.264 32.863 32.600 -0.001 0.000 1.625 73 M HN 0.404 nan 8.290 nan 0.000 0.463 74 K N 3.766 124.146 120.400 -0.033 0.000 2.469 74 K HA 0.589 4.909 4.320 0.000 0.000 0.254 74 K C -2.545 173.996 176.600 -0.098 0.000 0.939 74 K CA -1.645 54.624 56.287 -0.031 0.000 0.812 74 K CB 2.613 35.103 32.500 -0.015 0.000 1.301 74 K HN 0.329 nan 8.250 nan 0.000 0.433 75 P HA 0.117 nan 4.420 nan 0.000 0.276 75 P C -1.197 175.826 177.300 -0.461 0.000 1.230 75 P CA -0.012 62.870 63.100 -0.363 0.000 0.776 75 P CB 0.349 31.918 31.700 -0.218 0.000 0.888 76 F N 3.468 122.910 119.950 -0.847 0.000 2.561 76 F HA 0.447 4.974 4.527 0.000 0.000 0.313 76 F C -1.441 173.858 175.800 -0.835 0.000 1.126 76 F CA -0.923 56.675 58.000 -0.669 0.000 0.918 76 F CB 1.474 40.232 39.000 -0.403 0.000 1.199 76 F HN 0.177 nan 8.300 nan 0.000 0.444 77 Y N 4.574 124.322 120.300 -0.919 0.000 2.356 77 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 77 Y C 0.003 175.173 175.900 -1.217 0.000 0.958 77 Y CA -0.885 56.678 58.100 -0.894 0.000 1.196 77 Y CB 0.834 38.806 38.460 -0.814 0.000 1.137 77 Y HN 0.495 nan 8.280 nan 0.000 0.485 78 N N 3.881 122.212 118.700 -0.615 0.000 2.500 78 N HA 0.162 4.902 4.740 0.000 0.000 0.236 78 N C -0.537 174.715 175.510 -0.429 0.000 1.022 78 N CA -0.234 52.620 53.050 -0.328 0.000 0.935 78 N CB 0.127 38.615 38.487 0.002 0.000 1.147 78 N HN 0.601 nan 8.380 nan 0.000 0.512 79 F N 1.041 120.918 119.950 -0.121 0.000 2.732 79 F HA 0.089 4.616 4.527 0.000 0.000 0.303 79 F C 2.040 177.831 175.800 -0.015 0.000 1.110 79 F CA -0.172 57.721 58.000 -0.179 0.000 1.355 79 F CB 0.400 39.047 39.000 -0.588 0.000 1.081 79 F HN 0.352 nan 8.300 nan 0.000 0.565 80 T N -0.495 114.123 114.554 0.107 0.000 2.684 80 T HA -0.228 4.122 4.350 0.000 0.000 0.267 80 T C 1.610 176.434 174.700 0.207 0.000 1.036 80 T CA 1.659 63.816 62.100 0.096 0.000 1.148 80 T CB -0.286 68.542 68.868 -0.067 0.000 0.863 80 T HN 0.202 nan 8.240 nan 0.000 0.436 81 Y N 0.939 121.286 120.300 0.079 0.000 2.269 81 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 81 Y C 2.179 178.115 175.900 0.059 0.000 1.120 81 Y CA -0.395 57.731 58.100 0.044 0.000 1.159 81 Y CB -0.842 37.627 38.460 0.014 0.000 1.024 81 Y HN 0.244 nan 8.280 nan 0.000 0.532 82 I N -0.916 119.829 120.570 0.291 0.000 2.546 82 I HA -0.139 4.031 4.170 0.000 0.000 0.255 82 I C 1.768 178.063 176.117 0.295 0.000 1.163 82 I CA 0.995 62.451 61.300 0.260 0.000 1.457 82 I CB -0.838 37.400 38.000 0.397 0.000 1.092 82 I HN -0.103 nan 8.210 nan 0.000 0.434 83 D N 1.306 121.914 120.400 0.347 0.000 2.116 83 D HA -0.223 4.417 4.640 0.000 0.000 0.193 83 D C 2.313 178.752 176.300 0.230 0.000 0.998 83 D CA 1.360 55.570 54.000 0.350 0.000 0.836 83 D CB -0.292 40.690 40.800 0.302 0.000 0.951 83 D HN 0.312 nan 8.370 nan 0.000 0.449 84 R N -0.034 120.559 120.500 0.155 0.000 2.092 84 R HA -0.042 4.298 4.340 0.000 0.000 0.231 84 R C 2.381 178.647 176.300 -0.056 0.000 1.119 84 R CA 0.666 56.803 56.100 0.063 0.000 0.970 84 R CB -0.180 30.156 30.300 0.060 0.000 0.864 84 R HN 0.210 nan 8.270 nan 0.000 0.440 85 I N -0.266 120.230 120.570 -0.124 0.000 2.162 85 I HA -0.237 3.933 4.170 0.000 0.000 0.238 85 I C 2.207 177.991 176.117 -0.556 0.000 1.076 85 I CA 0.913 61.971 61.300 -0.403 0.000 1.353 85 I CB -0.150 37.612 38.000 -0.396 0.000 1.063 85 I HN -0.031 nan 8.210 nan 0.000 0.408 86 V N 0.795 120.542 119.914 -0.279 0.000 2.407 86 V HA -0.281 3.840 4.120 0.000 0.000 0.248 86 V C 2.000 178.030 176.094 -0.107 0.000 1.055 86 V CA 1.845 63.999 62.300 -0.242 0.000 1.049 86 V CB -0.749 30.964 31.823 -0.183 0.000 0.662 86 V HN 0.400 nan 8.190 nan 0.000 0.455 87 D N 0.555 121.003 120.400 0.079 0.000 2.123 87 D HA -0.156 4.484 4.640 0.000 0.000 0.196 87 D C 2.439 178.756 176.300 0.027 0.000 0.992 87 D CA 1.912 55.992 54.000 0.134 0.000 0.833 87 D CB -0.365 40.525 40.800 0.150 0.000 0.954 87 D HN 0.605 nan 8.370 nan 0.000 0.455 88 S N -0.454 115.214 115.700 -0.053 0.000 2.402 88 S HA -0.170 4.300 4.470 0.000 0.000 0.229 88 S C 2.044 176.660 174.600 0.026 0.000 1.021 88 S CA 0.483 58.658 58.200 -0.042 0.000 0.974 88 S CB -0.512 62.631 63.200 -0.095 0.000 0.800 88 S HN 0.131 nan 8.310 nan 0.000 0.484 89 Y N 2.107 122.337 120.300 -0.117 0.000 2.109 89 Y HA 0.134 4.684 4.550 0.000 0.000 0.285 89 Y C 2.435 178.220 175.900 -0.191 0.000 1.131 89 Y CA 0.303 58.289 58.100 -0.190 0.000 1.121 89 Y CB -1.100 37.184 38.460 -0.293 0.000 0.987 89 Y HN 0.227 nan 8.280 nan 0.000 0.495 90 L N -0.761 120.455 121.223 -0.012 0.000 2.079 90 L HA -0.224 4.116 4.340 0.000 0.000 0.210 90 L C 2.542 179.399 176.870 -0.022 0.000 1.081 90 L CA 1.180 55.987 54.840 -0.055 0.000 0.752 90 L CB -0.883 41.154 42.059 -0.037 0.000 0.896 90 L HN 0.167 nan 8.230 nan 0.000 0.433 91 A N -0.251 122.574 122.820 0.008 0.000 2.067 91 A HA -0.074 4.246 4.320 0.000 0.000 0.219 91 A C 1.953 179.535 177.584 -0.003 0.000 1.158 91 A CA 1.064 53.107 52.037 0.011 0.000 0.661 91 A CB -0.404 18.611 19.000 0.024 0.000 0.801 91 A HN 0.428 nan 8.150 nan 0.000 0.452 92 L N -0.573 120.644 121.223 -0.011 0.000 2.685 92 L HA 0.123 4.463 4.340 0.000 0.000 0.233 92 L C -0.131 176.692 176.870 -0.077 0.000 1.173 92 L CA -0.290 54.532 54.840 -0.028 0.000 0.961 92 L CB -0.323 41.730 42.059 -0.011 0.000 1.217 92 L HN 0.339 nan 8.230 nan 0.000 0.478 93 N N 0.913 119.557 118.700 -0.093 0.000 2.747 93 N HA -0.208 4.532 4.740 0.000 0.000 0.249 93 N C -0.409 174.966 175.510 -0.225 0.000 1.107 93 N CA 0.943 53.910 53.050 -0.138 0.000 0.707 93 N CB -1.233 37.188 38.487 -0.112 0.000 1.054 93 N HN 0.397 nan 8.380 nan 0.000 0.555 94 I N -0.129 120.281 120.570 -0.267 0.000 2.608 94 I HA 0.384 4.554 4.170 0.000 0.000 0.295 94 I C -0.387 175.418 176.117 -0.520 0.000 1.049 94 I CA -0.738 60.312 61.300 -0.418 0.000 1.063 94 I CB 1.268 39.016 38.000 -0.420 0.000 1.248 94 I HN -0.087 nan 8.210 nan 0.000 0.424 95 R N 7.087 127.144 120.500 -0.739 0.000 2.732 95 R HA 0.524 4.864 4.340 0.000 0.000 0.278 95 R C -2.665 173.145 176.300 -0.817 0.000 0.976 95 R CA -1.886 53.720 56.100 -0.823 0.000 0.963 95 R CB 1.431 31.201 30.300 -0.885 0.000 1.150 95 R HN 0.353 nan 8.270 nan 0.000 0.478 96 P HA 0.047 nan 4.420 nan 0.000 0.276 96 P C -0.809 176.174 177.300 -0.529 0.000 1.243 96 P CA 0.040 62.668 63.100 -0.786 0.000 0.768 96 P CB 0.241 31.343 31.700 -0.997 0.000 0.856 97 F N 4.783 124.496 119.950 -0.395 0.000 2.515 97 F HA 0.256 4.783 4.527 0.000 0.000 0.353 97 F C 0.589 176.179 175.800 -0.351 0.000 1.213 97 F CA -1.020 56.761 58.000 -0.365 0.000 1.194 97 F CB -0.107 38.712 39.000 -0.301 0.000 1.488 97 F HN 0.185 nan 8.300 nan 0.000 0.619 98 I N 4.151 124.589 120.570 -0.220 0.000 2.648 98 I HA -0.045 4.125 4.170 0.000 0.000 0.284 98 I C 0.256 176.344 176.117 -0.049 0.000 1.153 98 I CA 0.695 61.870 61.300 -0.208 0.000 1.426 98 I CB 0.602 38.384 38.000 -0.364 0.000 1.381 98 I HN 0.500 nan 8.210 nan 0.000 0.571 99 E N 7.313 127.503 120.200 -0.016 0.000 2.145 99 E HA 0.261 4.611 4.350 0.000 0.000 0.262 99 E C -1.208 175.452 176.600 0.099 0.000 0.883 99 E CA -0.674 55.767 56.400 0.068 0.000 0.748 99 E CB 0.687 30.447 29.700 0.098 0.000 1.140 99 E HN 0.373 nan 8.360 nan 0.000 0.417 100 F N 3.554 123.713 119.950 0.348 0.000 2.487 100 F HA 0.402 4.929 4.527 0.000 0.000 0.364 100 F C 1.154 177.200 175.800 0.410 0.000 1.126 100 F CA 0.535 58.772 58.000 0.396 0.000 1.135 100 F CB 0.948 40.236 39.000 0.481 0.000 1.127 100 F HN 0.585 nan 8.300 nan 0.000 0.559 101 G N 2.513 111.562 108.800 0.416 0.000 2.322 101 G HA2 0.310 4.270 3.960 0.000 0.000 0.295 101 G HA3 0.310 4.270 3.960 0.000 0.000 0.295 101 G C -1.289 173.617 174.900 0.009 0.000 1.369 101 G CA -0.959 44.202 45.100 0.101 0.000 0.821 101 G HN 0.203 nan 8.290 nan 0.000 0.536 102 F N -0.215 119.861 119.950 0.209 0.000 2.261 102 F HA 0.683 5.210 4.527 0.000 0.000 0.228 102 F C 1.425 177.507 175.800 0.470 0.000 0.816 102 F CA -0.464 57.527 58.000 -0.016 0.000 1.114 102 F CB 0.333 39.309 39.000 -0.039 0.000 2.090 102 F HN 0.064 nan 8.300 nan 0.000 0.634 103 M N 1.990 122.072 119.600 0.804 0.000 2.113 103 M HA 0.287 4.767 4.480 0.000 0.000 0.352 103 M C -2.481 174.098 176.300 0.464 0.000 1.170 103 M CA -2.091 53.618 55.300 0.682 0.000 1.053 103 M CB 0.778 33.732 32.600 0.590 0.000 1.601 103 M HN -0.013 nan 8.290 nan 0.000 0.459 104 P HA 0.071 nan 4.420 nan 0.000 0.264 104 P C 0.224 177.683 177.300 0.265 0.000 1.193 104 P CA 0.180 63.479 63.100 0.331 0.000 0.763 104 P CB 0.445 32.332 31.700 0.312 0.000 0.810 105 K N 2.910 123.451 120.400 0.235 0.000 2.113 105 K HA -0.197 4.123 4.320 0.000 0.000 0.208 105 K C 1.804 178.503 176.600 0.165 0.000 1.047 105 K CA 1.986 58.376 56.287 0.173 0.000 0.928 105 K CB -0.449 32.135 32.500 0.141 0.000 0.716 105 K HN 0.473 nan 8.250 nan 0.000 0.446 106 A N 0.432 123.389 122.820 0.229 0.000 2.168 106 A HA -0.002 4.318 4.320 0.000 0.000 0.215 106 A C 1.737 179.466 177.584 0.242 0.000 1.152 106 A CA 0.871 53.060 52.037 0.253 0.000 0.716 106 A CB -0.132 19.070 19.000 0.337 0.000 0.794 106 A HN 0.182 nan 8.150 nan 0.000 0.465 107 L N -1.352 119.962 121.223 0.152 0.000 2.638 107 L HA 0.266 4.606 4.340 0.000 0.000 0.232 107 L C 1.278 178.172 176.870 0.041 0.000 1.099 107 L CA -0.074 54.790 54.840 0.040 0.000 0.883 107 L CB -0.017 42.002 42.059 -0.067 0.000 1.136 107 L HN 0.354 nan 8.230 nan 0.000 0.492 108 A N 0.317 123.181 122.820 0.074 0.000 2.483 108 A HA 0.157 4.477 4.320 0.000 0.000 0.238 108 A C 1.391 178.973 177.584 -0.002 0.000 1.070 108 A CA 0.569 52.633 52.037 0.045 0.000 0.770 108 A CB 0.416 19.459 19.000 0.072 0.000 1.008 108 A HN 0.373 nan 8.150 nan 0.000 0.497 109 S N 1.682 117.354 115.700 -0.046 0.000 2.458 109 S HA 0.370 4.840 4.470 0.000 0.000 0.223 109 S C 0.949 175.518 174.600 -0.051 0.000 1.019 109 S CA 0.571 58.735 58.200 -0.061 0.000 0.937 109 S CB -0.187 62.951 63.200 -0.104 0.000 0.788 109 S HN 1.515 nan 8.310 nan 0.000 0.511 110 G N 1.002 109.772 108.800 -0.050 0.000 2.975 110 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 110 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 110 G C -1.077 173.806 174.900 -0.028 0.000 1.334 110 G CA 0.024 45.096 45.100 -0.047 0.000 0.843 110 G HN 0.196 nan 8.290 nan 0.000 0.548 111 D N -1.483 118.896 120.400 -0.035 0.000 2.433 111 D HA 0.045 4.685 4.640 0.000 0.000 0.211 111 D C 0.771 177.044 176.300 -0.044 0.000 1.114 111 D CA -0.196 53.788 54.000 -0.026 0.000 0.837 111 D CB 0.040 40.827 40.800 -0.022 0.000 0.984 111 D HN 0.414 nan 8.370 nan 0.000 0.505 112 Q N 1.124 120.886 119.800 -0.064 0.000 2.337 112 Q HA 0.255 4.595 4.340 0.000 0.000 0.270 112 Q C -0.381 175.554 176.000 -0.108 0.000 1.002 112 Q CA 0.313 56.061 55.803 -0.092 0.000 0.888 112 Q CB 0.571 29.244 28.738 -0.109 0.000 1.222 112 Q HN 0.305 nan 8.270 nan 0.000 0.400 113 T N -0.157 114.303 114.554 -0.156 0.000 2.887 113 T HA 0.677 5.027 4.350 0.000 0.000 0.292 113 T C -0.906 173.568 174.700 -0.377 0.000 1.087 113 T CA -0.857 61.108 62.100 -0.226 0.000 1.009 113 T CB 1.730 70.499 68.868 -0.165 0.000 1.203 113 T HN 0.427 nan 8.240 nan 0.000 0.518 114 V N 1.692 121.260 119.914 -0.577 0.000 2.823 114 V HA 0.810 4.930 4.120 0.000 0.000 0.312 114 V C -1.200 174.401 176.094 -0.821 0.000 1.072 114 V CA -0.916 60.853 62.300 -0.886 0.000 0.937 114 V CB 0.475 31.431 31.823 -1.445 0.000 1.013 114 V HN 1.081 nan 8.190 nan 0.000 0.430 115 F N 3.350 123.030 119.950 -0.450 0.000 2.183 115 F HA -0.268 4.260 4.527 0.000 0.000 0.318 115 F C 0.654 176.323 175.800 -0.220 0.000 0.914 115 F CA 0.832 58.604 58.000 -0.380 0.000 0.912 115 F CB -0.992 37.536 39.000 -0.787 0.000 4.135 115 F HN 0.795 nan 8.300 nan 0.000 0.137 116 Y N 2.277 122.629 120.300 0.088 0.000 2.193 116 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 116 Y C 1.938 177.942 175.900 0.172 0.000 1.166 116 Y CA 2.206 60.376 58.100 0.116 0.000 1.181 116 Y CB -0.325 38.230 38.460 0.158 0.000 0.976 116 Y HN 0.490 nan 8.280 nan 0.000 0.520 117 W N 0.664 121.993 121.300 0.048 0.000 3.256 117 W HA 0.246 4.906 4.660 0.000 0.000 0.269 117 W C -0.122 176.408 176.519 0.018 0.000 1.310 117 W CA 0.404 57.709 57.345 -0.068 0.000 1.673 117 W CB -0.732 28.758 29.460 0.049 0.000 1.115 117 W HN 0.051 nan 8.180 nan 0.000 0.686 118 K N 0.868 121.206 120.400 -0.104 0.000 3.239 118 K HA -0.139 4.181 4.320 0.000 0.000 0.270 118 K C 0.636 177.195 176.600 -0.070 0.000 1.049 118 K CA 0.707 56.921 56.287 -0.123 0.000 0.769 118 K CB -1.849 30.627 32.500 -0.041 0.000 1.305 118 K HN 0.325 nan 8.250 nan 0.000 0.469 119 G N 1.372 110.016 108.800 -0.259 0.000 2.398 119 G HA2 -0.002 3.958 3.960 0.000 0.000 0.246 119 G HA3 -0.002 3.958 3.960 0.000 0.000 0.246 119 G C 0.021 174.834 174.900 -0.146 0.000 1.289 119 G CA -0.410 44.665 45.100 -0.042 0.000 0.869 119 G HN 0.373 nan 8.290 nan 0.000 0.543 120 N N 0.988 119.742 118.700 0.090 0.000 2.444 120 N HA 0.118 4.858 4.740 0.000 0.000 0.271 120 N C 0.679 176.313 175.510 0.207 0.000 1.069 120 N CA -0.380 52.727 53.050 0.095 0.000 0.965 120 N CB 1.625 40.212 38.487 0.166 0.000 1.092 120 N HN 0.311 nan 8.380 nan 0.000 0.476 121 V N 0.646 120.636 119.914 0.125 0.000 2.933 121 V HA 0.280 4.400 4.120 0.000 0.000 0.374 121 V C 0.449 176.716 176.094 0.289 0.000 1.321 121 V CA -0.519 62.002 62.300 0.367 0.000 1.290 121 V CB -0.698 31.189 31.823 0.106 0.000 1.346 121 V HN 0.636 nan 8.190 nan 0.000 0.560 122 T N -1.405 113.249 114.554 0.167 0.000 2.918 122 T HA 0.732 5.082 4.350 0.000 0.000 0.286 122 T C -2.988 171.632 174.700 -0.133 0.000 1.026 122 T CA -2.410 59.625 62.100 -0.109 0.000 1.031 122 T CB 2.030 70.834 68.868 -0.106 0.000 1.046 122 T HN 0.189 nan 8.240 nan 0.000 0.479 123 P HA 0.222 nan 4.420 nan 0.000 0.269 123 P C -2.467 174.647 177.300 -0.310 0.000 1.217 123 P CA -1.234 61.681 63.100 -0.309 0.000 0.783 123 P CB -0.659 30.867 31.700 -0.290 0.000 0.898 124 P HA -0.011 nan 4.420 nan 0.000 0.268 124 P C 0.748 177.849 177.300 -0.330 0.000 1.205 124 P CA 0.010 62.885 63.100 -0.374 0.000 0.771 124 P CB 0.671 32.102 31.700 -0.450 0.000 0.858 125 K N 1.194 121.503 120.400 -0.152 0.000 2.147 125 K HA -0.117 4.204 4.320 0.000 0.000 0.205 125 K C 0.199 176.763 176.600 -0.060 0.000 1.049 125 K CA 1.287 57.525 56.287 -0.081 0.000 0.936 125 K CB -0.114 32.372 32.500 -0.024 0.000 0.722 125 K HN 0.325 nan 8.250 nan 0.000 0.446 126 D N -0.851 119.503 120.400 -0.076 0.000 2.686 126 D HA 0.128 4.768 4.640 0.000 0.000 0.249 126 D C -0.319 175.974 176.300 -0.011 0.000 1.260 126 D CA -0.754 53.250 54.000 0.007 0.000 0.910 126 D CB 0.859 41.689 40.800 0.049 0.000 1.323 126 D HN -0.002 nan 8.370 nan 0.000 0.561 127 Y N 2.091 122.436 120.300 0.076 0.000 2.421 127 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 127 Y C 2.007 177.996 175.900 0.148 0.000 1.136 127 Y CA 0.676 58.845 58.100 0.115 0.000 1.255 127 Y CB 0.112 38.611 38.460 0.066 0.000 0.991 127 Y HN 0.397 nan 8.280 nan 0.000 0.552 128 N N 0.091 118.927 118.700 0.227 0.000 2.270 128 N HA -0.120 4.621 4.740 0.000 0.000 0.181 128 N C 1.520 177.110 175.510 0.133 0.000 1.016 128 N CA 1.078 54.223 53.050 0.158 0.000 0.870 128 N CB -0.153 38.405 38.487 0.117 0.000 0.979 128 N HN 0.385 nan 8.380 nan 0.000 0.431 129 K N -0.175 120.301 120.400 0.127 0.000 2.155 129 K HA -0.089 4.232 4.320 0.000 0.000 0.203 129 K C 1.843 178.493 176.600 0.083 0.000 1.052 129 K CA 0.459 56.809 56.287 0.106 0.000 0.948 129 K CB -0.032 32.516 32.500 0.079 0.000 0.728 129 K HN 0.354 nan 8.250 nan 0.000 0.448 130 W N 2.760 124.016 121.300 -0.072 0.000 2.418 130 W HA -0.128 4.532 4.660 0.000 0.000 0.292 130 W C 1.841 178.326 176.519 -0.057 0.000 1.213 130 W CA 1.018 58.309 57.345 -0.090 0.000 1.283 130 W CB -0.093 29.301 29.460 -0.110 0.000 1.119 130 W HN -0.003 nan 8.180 nan 0.000 0.542 131 R N 0.828 121.375 120.500 0.078 0.000 2.073 131 R HA -0.189 4.151 4.340 0.000 0.000 0.234 131 R C 1.612 177.830 176.300 -0.137 0.000 1.134 131 R CA 2.323 58.397 56.100 -0.042 0.000 0.952 131 R CB -0.765 29.576 30.300 0.068 0.000 0.850 131 R HN -0.053 nan 8.270 nan 0.000 0.433 132 D N 0.841 121.213 120.400 -0.047 0.000 2.218 132 D HA -0.162 4.478 4.640 0.000 0.000 0.204 132 D C 1.817 178.044 176.300 -0.123 0.000 0.976 132 D CA 0.646 54.628 54.000 -0.031 0.000 0.853 132 D CB -0.089 40.768 40.800 0.094 0.000 0.939 132 D HN 0.281 nan 8.370 nan 0.000 0.481 133 L N 0.254 121.375 121.223 -0.169 0.000 2.044 133 L HA -0.121 4.219 4.340 0.000 0.000 0.205 133 L C 1.979 178.597 176.870 -0.419 0.000 1.075 133 L CA 0.733 55.428 54.840 -0.242 0.000 0.747 133 L CB -0.008 41.874 42.059 -0.296 0.000 0.903 133 L HN -0.037 nan 8.230 nan 0.000 0.435 134 I N -0.479 119.741 120.570 -0.583 0.000 2.226 134 I HA -0.239 3.931 4.170 0.000 0.000 0.245 134 I C 2.633 178.528 176.117 -0.371 0.000 1.100 134 I CA 1.143 62.067 61.300 -0.627 0.000 1.374 134 I CB -1.180 36.349 38.000 -0.786 0.000 1.057 134 I HN 0.117 nan 8.210 nan 0.000 0.413 135 V N 1.386 121.119 119.914 -0.300 0.000 2.343 135 V HA -0.249 3.871 4.120 0.000 0.000 0.247 135 V C 2.823 178.782 176.094 -0.225 0.000 1.051 135 V CA 1.820 63.991 62.300 -0.215 0.000 1.036 135 V CB -1.067 30.659 31.823 -0.161 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 A N -0.434 122.189 122.820 -0.330 0.000 1.898 136 A HA -0.133 4.187 4.320 0.000 0.000 0.216 136 A C 2.372 179.828 177.584 -0.213 0.000 1.181 136 A CA 2.009 53.813 52.037 -0.387 0.000 0.620 136 A CB -0.559 17.803 19.000 -1.063 0.000 0.819 136 A HN 0.338 nan 8.150 nan 0.000 0.442 137 V N -0.520 119.269 119.914 -0.208 0.000 2.283 137 V HA -0.191 3.929 4.120 0.000 0.000 0.243 137 V C 2.568 178.443 176.094 -0.364 0.000 1.039 137 V CA 1.900 64.065 62.300 -0.224 0.000 1.016 137 V CB -0.759 31.025 31.823 -0.065 0.000 0.650 137 V HN 0.351 nan 8.190 nan 0.000 0.449 138 V N 0.042 119.901 119.914 -0.093 0.000 2.407 138 V HA -0.233 3.887 4.120 0.000 0.000 0.248 138 V C 2.563 178.665 176.094 0.013 0.000 1.055 138 V CA 2.280 64.634 62.300 0.091 0.000 1.049 138 V CB -0.712 31.129 31.823 0.030 0.000 0.662 138 V HN 0.546 nan 8.190 nan 0.000 0.455 139 S N -0.952 114.696 115.700 -0.087 0.000 2.368 139 S HA -0.262 4.208 4.470 0.000 0.000 0.225 139 S C 1.933 176.462 174.600 -0.118 0.000 1.030 139 S CA 1.923 60.069 58.200 -0.090 0.000 0.999 139 S CB -0.461 62.677 63.200 -0.104 0.000 0.844 139 S HN 0.845 nan 8.310 nan 0.000 0.459 140 H N 0.652 119.510 119.070 -0.353 0.000 2.353 140 H HA -0.011 4.545 4.556 0.000 0.000 0.300 140 H C 1.750 176.931 175.328 -0.246 0.000 1.090 140 H CA 1.700 57.434 56.048 -0.524 0.000 1.327 140 H CB -0.387 28.575 29.762 -1.332 0.000 1.383 140 H HN 0.431 nan 8.280 nan 0.000 0.508 141 F N 0.119 120.100 119.950 0.051 0.000 2.120 141 F HA -0.246 4.281 4.527 0.000 0.000 0.300 141 F C 2.406 178.218 175.800 0.019 0.000 1.095 141 F CA 0.941 59.062 58.000 0.202 0.000 1.249 141 F CB -0.182 38.990 39.000 0.287 0.000 0.995 141 F HN 0.211 nan 8.300 nan 0.000 0.480 142 I N -0.062 120.570 120.570 0.104 0.000 2.252 142 I HA -0.244 3.926 4.170 0.000 0.000 0.245 142 I C 2.179 178.241 176.117 -0.091 0.000 1.102 142 I CA 1.308 62.595 61.300 -0.021 0.000 1.385 142 I CB -0.472 37.506 38.000 -0.038 0.000 1.064 142 I HN 0.163 nan 8.210 nan 0.000 0.414 143 E N 0.461 120.561 120.200 -0.165 0.000 2.058 143 E HA -0.282 4.068 4.350 0.000 0.000 0.194 143 E C 2.306 178.731 176.600 -0.291 0.000 0.997 143 E CA 1.310 57.570 56.400 -0.233 0.000 0.801 143 E CB -0.109 29.408 29.700 -0.305 0.000 0.746 143 E HN 0.351 nan 8.360 nan 0.000 0.450 144 R N -0.452 119.795 120.500 -0.422 0.000 2.062 144 R HA -0.070 4.270 4.340 0.000 0.000 0.226 144 R C 1.483 177.460 176.300 -0.539 0.000 1.125 144 R CA 1.158 56.911 56.100 -0.578 0.000 0.966 144 R CB 0.099 29.868 30.300 -0.886 0.000 0.861 144 R HN 0.216 nan 8.270 nan 0.000 0.433 145 Y N -0.787 119.489 120.300 -0.041 0.000 2.458 145 Y HA 0.358 4.908 4.550 0.000 0.000 0.254 145 Y C 0.749 176.602 175.900 -0.078 0.000 1.120 145 Y CA 0.176 58.259 58.100 -0.028 0.000 1.282 145 Y CB 1.145 39.616 38.460 0.017 0.000 1.109 145 Y HN 0.309 nan 8.280 nan 0.000 0.526 146 G N 0.792 109.590 108.800 -0.003 0.000 2.705 146 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 146 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 146 G C 0.070 174.930 174.900 -0.068 0.000 1.285 146 G CA -0.257 44.819 45.100 -0.040 0.000 0.800 146 G HN 0.150 nan 8.290 nan 0.000 0.611 147 I N 0.649 121.176 120.570 -0.071 0.000 2.394 147 I HA 0.003 4.173 4.170 0.000 0.000 0.251 147 I C 2.361 178.418 176.117 -0.101 0.000 1.136 147 I CA 2.257 63.506 61.300 -0.084 0.000 1.425 147 I CB -0.301 37.662 38.000 -0.061 0.000 1.079 147 I HN 0.668 nan 8.210 nan 0.000 0.425 148 E N 0.157 120.307 120.200 -0.083 0.000 2.077 148 E HA -0.285 4.065 4.350 0.000 0.000 0.193 148 E C 2.015 178.558 176.600 -0.095 0.000 0.989 148 E CA 1.467 57.820 56.400 -0.078 0.000 0.800 148 E CB -0.194 29.474 29.700 -0.053 0.000 0.746 148 E HN 0.565 nan 8.360 nan 0.000 0.452 149 E N 1.071 121.204 120.200 -0.111 0.000 2.047 149 E HA -0.124 4.226 4.350 0.000 0.000 0.191 149 E C 2.069 178.412 176.600 -0.429 0.000 0.987 149 E CA 1.028 57.342 56.400 -0.144 0.000 0.799 149 E CB -0.162 29.504 29.700 -0.057 0.000 0.752 149 E HN 0.005 nan 8.360 nan 0.000 0.449 150 V N 0.824 120.378 119.914 -0.601 0.000 2.626 150 V HA -0.141 3.979 4.120 0.000 0.000 0.252 150 V C 2.298 178.138 176.094 -0.424 0.000 1.067 150 V CA 1.857 63.536 62.300 -1.035 0.000 1.081 150 V CB -0.545 30.877 31.823 -0.669 0.000 0.686 150 V HN 0.216 nan 8.190 nan 0.000 0.468 151 R N 0.525 120.922 120.500 -0.172 0.000 2.237 151 R HA -0.096 4.244 4.340 0.000 0.000 0.219 151 R C 2.258 178.599 176.300 0.068 0.000 1.080 151 R CA 1.571 57.677 56.100 0.011 0.000 0.995 151 R CB -0.348 29.951 30.300 -0.001 0.000 0.875 151 R HN 0.748 nan 8.270 nan 0.000 0.462 152 T N -2.848 111.731 114.554 0.042 0.000 3.113 152 T HA 0.002 4.352 4.350 0.000 0.000 0.256 152 T C 0.413 175.322 174.700 0.348 0.000 1.131 152 T CA -0.216 61.991 62.100 0.179 0.000 1.074 152 T CB 0.025 68.996 68.868 0.172 0.000 0.944 152 T HN 0.033 nan 8.240 nan 0.000 0.516 153 W N 1.116 122.410 121.300 -0.011 0.000 2.089 153 W HA 0.704 5.364 4.660 0.000 0.000 0.362 153 W C -0.135 176.097 176.519 -0.478 0.000 1.362 153 W CA -1.978 55.237 57.345 -0.217 0.000 1.460 153 W CB -0.124 29.064 29.460 -0.452 0.000 1.204 153 W HN 0.041 nan 8.180 nan 0.000 0.657 154 L N 0.447 121.275 121.223 -0.657 0.000 2.354 154 L HA 0.516 4.856 4.340 0.000 0.000 0.264 154 L C -1.061 175.343 176.870 -0.775 0.000 1.008 154 L CA -0.580 53.770 54.840 -0.817 0.000 0.819 154 L CB 1.414 42.432 42.059 -1.734 0.000 1.339 154 L HN 0.048 nan 8.230 nan 0.000 0.420 155 F N 0.519 120.544 119.950 0.126 0.000 2.513 155 F HA 0.419 4.947 4.527 0.000 0.000 0.358 155 F C 0.136 176.234 175.800 0.497 0.000 1.118 155 F CA -0.520 57.608 58.000 0.212 0.000 1.037 155 F CB 1.470 40.632 39.000 0.271 0.000 1.276 155 F HN 0.406 nan 8.300 nan 0.000 0.446 156 E N 2.462 123.023 120.200 0.602 0.000 2.231 156 E HA 0.586 4.936 4.350 0.000 0.000 0.277 156 E C -1.256 175.672 176.600 0.547 0.000 0.999 156 E CA -0.699 56.102 56.400 0.668 0.000 0.827 156 E CB 1.764 31.812 29.700 0.580 0.000 1.101 156 E HN 0.372 nan 8.360 nan 0.000 0.393 157 V N 6.525 126.787 119.914 0.581 0.000 2.333 157 V HA 0.205 4.325 4.120 0.000 0.000 0.274 157 V C 0.099 176.608 176.094 0.693 0.000 1.028 157 V CA -0.413 62.288 62.300 0.669 0.000 0.851 157 V CB -0.420 31.778 31.823 0.625 0.000 1.000 157 V HN 0.801 nan 8.190 nan 0.000 0.456 158 W N 3.532 125.038 121.300 0.343 0.000 3.078 158 W HA -0.254 4.406 4.660 0.000 0.000 0.309 158 W C -0.385 176.150 176.519 0.026 0.000 0.391 158 W CA 0.629 58.081 57.345 0.179 0.000 0.459 158 W CB -0.121 29.418 29.460 0.131 0.000 2.855 158 W HN 0.726 nan 8.180 nan 0.000 0.416 159 N N 0.886 119.434 118.700 -0.252 0.000 2.310 159 N HA 0.253 4.993 4.740 0.000 0.000 0.292 159 N C -0.954 174.377 175.510 -0.298 0.000 1.049 159 N CA 0.254 53.105 53.050 -0.331 0.000 0.849 159 N CB 1.044 39.184 38.487 -0.579 0.000 1.532 159 N HN 0.308 nan 8.380 nan 0.000 0.479 160 E N 1.280 121.247 120.200 -0.388 0.000 2.103 160 E HA -0.184 4.166 4.350 0.000 0.000 0.186 160 E C -1.696 174.785 176.600 -0.197 0.000 1.392 160 E CA 0.144 56.324 56.400 -0.367 0.000 0.691 160 E CB -0.564 28.896 29.700 -0.399 0.000 1.068 160 E HN 0.592 nan 8.360 nan 0.000 0.328 161 P HA -0.169 nan 4.420 nan 0.000 0.226 161 P C 0.830 177.967 177.300 -0.271 0.000 1.153 161 P CA 1.085 64.051 63.100 -0.223 0.000 0.777 161 P CB 0.040 31.261 31.700 -0.797 0.000 0.794 162 N N -0.208 117.959 118.700 -0.890 0.000 2.521 162 N HA -0.044 4.696 4.740 0.000 0.000 0.188 162 N C 0.283 175.565 175.510 -0.381 0.000 1.146 162 N CA 0.239 52.620 53.050 -1.115 0.000 0.893 162 N CB -0.461 36.931 38.487 -1.824 0.000 0.975 162 N HN 0.235 nan 8.380 nan 0.000 0.451 163 L N 0.835 121.974 121.223 -0.140 0.000 2.333 163 L HA 0.246 4.586 4.340 0.000 0.000 0.280 163 L C 1.112 178.040 176.870 0.097 0.000 1.004 163 L CA -0.488 54.358 54.840 0.010 0.000 0.820 163 L CB 2.285 44.419 42.059 0.126 0.000 1.247 163 L HN -0.231 nan 8.230 nan 0.000 0.416 164 V N 4.552 124.485 119.914 0.032 0.000 2.469 164 V HA -0.262 3.858 4.120 0.000 0.000 0.251 164 V C 2.031 178.093 176.094 -0.053 0.000 1.064 164 V CA 1.789 64.095 62.300 0.010 0.000 1.066 164 V CB -0.415 31.394 31.823 -0.023 0.000 0.667 164 V HN 0.791 nan 8.190 nan 0.000 0.461 165 N N -0.692 117.923 118.700 -0.142 0.000 2.289 165 N HA -0.140 4.600 4.740 0.000 0.000 0.184 165 N C 1.511 176.712 175.510 -0.515 0.000 1.016 165 N CA 1.602 54.424 53.050 -0.379 0.000 0.872 165 N CB -0.169 37.984 38.487 -0.557 0.000 0.973 165 N HN 0.520 nan 8.380 nan 0.000 0.433 166 F N -1.801 118.096 119.950 -0.089 0.000 2.731 166 F HA 0.248 4.776 4.527 0.000 0.000 0.298 166 F C 0.575 176.612 175.800 0.396 0.000 1.106 166 F CA -0.256 57.718 58.000 -0.044 0.000 1.329 166 F CB 0.798 39.786 39.000 -0.020 0.000 1.100 166 F HN 0.003 nan 8.300 nan 0.000 0.592 167 W N 1.831 123.266 121.300 0.225 0.000 3.775 167 W HA 0.181 4.841 4.660 0.000 0.000 0.315 167 W C -1.177 175.383 176.519 0.067 0.000 1.169 167 W CA -1.309 56.174 57.345 0.231 0.000 1.266 167 W CB 0.796 30.412 29.460 0.259 0.000 1.269 167 W HN -0.376 nan 8.180 nan 0.000 0.471 168 K N 5.962 126.117 120.400 -0.409 0.000 2.440 168 K HA -0.128 4.192 4.320 0.000 0.000 0.275 168 K C 0.566 176.938 176.600 -0.380 0.000 1.082 168 K CA 1.894 57.934 56.287 -0.411 0.000 1.135 168 K CB 0.308 32.511 32.500 -0.494 0.000 0.864 168 K HN 0.541 nan 8.250 nan 0.000 0.479 169 D N 2.476 122.769 120.400 -0.178 0.000 3.046 169 D HA -0.265 4.376 4.640 0.000 0.000 0.210 169 D C 0.076 176.375 176.300 -0.001 0.000 1.124 169 D CA 1.208 55.149 54.000 -0.097 0.000 0.986 169 D CB -1.501 39.225 40.800 -0.122 0.000 1.118 169 D HN 0.929 nan 8.370 nan 0.000 0.416 170 A N -0.030 122.830 122.820 0.067 0.000 2.640 170 A HA -0.308 4.012 4.320 0.000 0.000 0.300 170 A C 0.404 178.211 177.584 0.372 0.000 1.499 170 A CA 1.161 53.358 52.037 0.268 0.000 0.759 170 A CB -1.610 17.503 19.000 0.188 0.000 1.048 170 A HN 0.432 nan 8.150 nan 0.000 0.450 171 N N 0.153 118.997 118.700 0.241 0.000 2.402 171 N HA 0.130 4.870 4.740 0.000 0.000 0.259 171 N C 1.005 176.663 175.510 0.248 0.000 1.167 171 N CA 0.601 53.736 53.050 0.141 0.000 0.949 171 N CB 0.657 39.104 38.487 -0.067 0.000 1.212 171 N HN 0.646 nan 8.380 nan 0.000 0.493 172 K N 2.622 122.987 120.400 -0.057 0.000 2.001 172 K HA -0.185 4.136 4.320 0.000 0.000 0.214 172 K C 1.355 177.475 176.600 -0.800 0.000 1.050 172 K CA 1.520 57.350 56.287 -0.760 0.000 0.934 172 K CB 0.198 32.011 32.500 -1.145 0.000 0.718 172 K HN 0.465 nan 8.250 nan 0.000 0.443 173 Q N 0.348 119.863 119.800 -0.476 0.000 2.170 173 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 173 Q C 1.965 177.871 176.000 -0.157 0.000 0.976 173 Q CA 1.413 57.013 55.803 -0.340 0.000 0.858 173 Q CB -0.159 28.498 28.738 -0.134 0.000 0.907 173 Q HN 0.371 nan 8.270 nan 0.000 0.433 174 E N -0.222 119.977 120.200 -0.001 0.000 2.106 174 E HA -0.167 4.184 4.350 0.000 0.000 0.192 174 E C 1.719 178.521 176.600 0.337 0.000 0.984 174 E CA 0.715 57.221 56.400 0.176 0.000 0.806 174 E CB -0.280 29.521 29.700 0.169 0.000 0.750 174 E HN 0.395 nan 8.360 nan 0.000 0.458 175 Y N -0.151 120.283 120.300 0.224 0.000 2.181 175 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 175 Y C 1.697 177.617 175.900 0.033 0.000 1.146 175 Y CA 1.769 59.810 58.100 -0.100 0.000 1.164 175 Y CB -0.439 37.894 38.460 -0.212 0.000 0.982 175 Y HN 0.099 nan 8.280 nan 0.000 0.515 176 F N 0.367 120.138 119.950 -0.299 0.000 2.171 176 F HA -0.219 4.308 4.527 0.000 0.000 0.300 176 F C 2.576 178.100 175.800 -0.461 0.000 1.090 176 F CA 1.130 58.737 58.000 -0.655 0.000 1.293 176 F CB -0.255 37.959 39.000 -1.311 0.000 1.013 176 F HN 0.019 nan 8.300 nan 0.000 0.486 177 K N 1.058 121.407 120.400 -0.085 0.000 2.026 177 K HA -0.227 4.093 4.320 0.000 0.000 0.208 177 K C 2.065 178.588 176.600 -0.129 0.000 1.048 177 K CA 1.258 57.494 56.287 -0.084 0.000 0.929 177 K CB -0.319 32.052 32.500 -0.215 0.000 0.713 177 K HN 0.200 nan 8.250 nan 0.000 0.439 178 L N 0.578 121.734 121.223 -0.111 0.000 2.131 178 L HA -0.163 4.177 4.340 0.000 0.000 0.210 178 L C 2.174 178.976 176.870 -0.113 0.000 1.092 178 L CA 1.481 56.271 54.840 -0.083 0.000 0.759 178 L CB -0.512 41.369 42.059 -0.295 0.000 0.903 178 L HN 0.280 nan 8.230 nan 0.000 0.435 179 Y N 0.289 120.377 120.300 -0.353 0.000 2.163 179 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 179 Y C 2.586 178.507 175.900 0.034 0.000 1.136 179 Y CA 2.137 60.127 58.100 -0.184 0.000 1.147 179 Y CB -0.154 38.183 38.460 -0.205 0.000 0.987 179 Y HN 0.391 nan 8.280 nan 0.000 0.509 180 E N -0.537 119.756 120.200 0.154 0.000 2.058 180 E HA -0.199 4.151 4.350 0.000 0.000 0.194 180 E C 2.119 178.722 176.600 0.006 0.000 0.997 180 E CA 1.830 58.311 56.400 0.135 0.000 0.801 180 E CB -0.210 29.655 29.700 0.274 0.000 0.746 180 E HN 0.376 nan 8.360 nan 0.000 0.450 181 V N 0.710 120.649 119.914 0.040 0.000 2.295 181 V HA -0.262 3.858 4.120 0.000 0.000 0.246 181 V C 2.379 178.523 176.094 0.084 0.000 1.049 181 V CA 2.208 64.568 62.300 0.101 0.000 1.024 181 V CB -0.783 31.186 31.823 0.243 0.000 0.648 181 V HN 0.397 nan 8.190 nan 0.000 0.447 182 T N 0.493 115.109 114.554 0.102 0.000 2.674 182 T HA -0.165 4.185 4.350 0.000 0.000 0.265 182 T C 2.085 176.698 174.700 -0.145 0.000 1.039 182 T CA 1.682 63.794 62.100 0.020 0.000 1.150 182 T CB -0.510 68.448 68.868 0.150 0.000 0.864 182 T HN 0.561 nan 8.240 nan 0.000 0.427 183 A N 1.916 124.553 122.820 -0.306 0.000 1.877 183 A HA -0.133 4.187 4.320 0.000 0.000 0.216 183 A C 2.400 179.892 177.584 -0.152 0.000 1.186 183 A CA 1.457 53.303 52.037 -0.319 0.000 0.620 183 A CB -0.554 18.103 19.000 -0.572 0.000 0.822 183 A HN 0.393 nan 8.150 nan 0.000 0.443 184 R N -0.609 119.823 120.500 -0.114 0.000 2.120 184 R HA -0.095 4.245 4.340 0.000 0.000 0.234 184 R C 2.451 178.706 176.300 -0.075 0.000 1.123 184 R CA 1.110 57.169 56.100 -0.069 0.000 0.975 184 R CB -0.456 29.820 30.300 -0.040 0.000 0.866 184 R HN 0.544 nan 8.270 nan 0.000 0.446 185 A N 0.715 123.481 122.820 -0.090 0.000 1.858 185 A HA -0.113 4.208 4.320 0.000 0.000 0.216 185 A C 2.364 179.866 177.584 -0.136 0.000 1.190 185 A CA 1.356 53.324 52.037 -0.115 0.000 0.617 185 A CB -0.614 18.291 19.000 -0.159 0.000 0.827 185 A HN 0.102 nan 8.150 nan 0.000 0.443 186 V N 0.600 120.423 119.914 -0.152 0.000 2.287 186 V HA -0.261 3.859 4.120 0.000 0.000 0.248 186 V C 2.523 178.542 176.094 -0.124 0.000 1.053 186 V CA 2.242 64.445 62.300 -0.163 0.000 1.027 186 V CB -0.614 31.117 31.823 -0.153 0.000 0.646 186 V HN 0.422 nan 8.190 nan 0.000 0.447 187 K N 0.743 121.088 120.400 -0.091 0.000 2.148 187 K HA -0.086 4.234 4.320 0.000 0.000 0.204 187 K C 2.442 179.006 176.600 -0.061 0.000 1.050 187 K CA 1.609 57.856 56.287 -0.067 0.000 0.942 187 K CB -0.695 31.772 32.500 -0.055 0.000 0.724 187 K HN 0.690 nan 8.250 nan 0.000 0.446 188 S N 0.331 115.992 115.700 -0.064 0.000 2.423 188 S HA -0.071 4.399 4.470 0.000 0.000 0.231 188 S C 2.140 176.708 174.600 -0.053 0.000 1.014 188 S CA 0.974 59.142 58.200 -0.054 0.000 0.965 188 S CB -0.462 62.706 63.200 -0.052 0.000 0.785 188 S HN -0.022 nan 8.310 nan 0.000 0.495 189 V N 1.267 121.142 119.914 -0.066 0.000 2.302 189 V HA 0.142 4.262 4.120 0.000 0.000 0.243 189 V C 0.725 176.797 176.094 -0.036 0.000 1.036 189 V CA 1.589 63.853 62.300 -0.059 0.000 1.020 189 V CB -0.776 31.001 31.823 -0.078 0.000 0.657 189 V HN 0.617 nan 8.190 nan 0.000 0.453 190 D N -1.490 118.890 120.400 -0.033 0.000 2.966 190 D HA 0.313 4.953 4.640 0.000 0.000 0.222 190 D C -2.367 173.937 176.300 0.006 0.000 1.292 190 D CA -1.293 52.715 54.000 0.014 0.000 0.907 190 D CB 2.324 43.149 40.800 0.041 0.000 1.621 190 D HN -0.072 nan 8.370 nan 0.000 0.557 191 P HA -0.078 nan 4.420 nan 0.000 0.226 191 P C 0.549 177.752 177.300 -0.161 0.000 1.153 191 P CA 0.904 63.927 63.100 -0.128 0.000 0.777 191 P CB 0.142 31.706 31.700 -0.228 0.000 0.794 192 H N -0.946 118.137 119.070 0.023 0.000 2.539 192 H HA 0.192 4.748 4.556 0.000 0.000 0.267 192 H C 0.882 176.257 175.328 0.079 0.000 0.982 192 H CA -0.154 55.922 56.048 0.048 0.000 1.146 192 H CB 0.135 29.920 29.762 0.038 0.000 1.382 192 H HN 0.169 nan 8.280 nan 0.000 0.577 193 L N 2.799 124.118 121.223 0.161 0.000 2.410 193 L HA 0.015 4.355 4.340 0.000 0.000 0.273 193 L C 0.374 177.385 176.870 0.236 0.000 1.144 193 L CA -0.035 54.914 54.840 0.182 0.000 0.863 193 L CB 0.561 42.610 42.059 -0.016 0.000 1.140 193 L HN -0.017 nan 8.230 nan 0.000 0.463 194 Q N 3.750 123.783 119.800 0.389 0.000 2.337 194 Q HA 0.307 4.647 4.340 0.000 0.000 0.255 194 Q C -0.404 175.950 176.000 0.590 0.000 0.997 194 Q CA -0.070 55.978 55.803 0.408 0.000 0.925 194 Q CB 2.035 30.976 28.738 0.339 0.000 1.212 194 Q HN 0.444 nan 8.270 nan 0.000 0.436 195 V N 1.610 121.774 119.914 0.416 0.000 2.815 195 V HA 0.968 5.088 4.120 0.000 0.000 0.314 195 V C -0.187 175.885 176.094 -0.038 0.000 1.064 195 V CA -0.115 62.403 62.300 0.364 0.000 0.952 195 V CB 1.932 33.883 31.823 0.214 0.000 1.020 195 V HN 0.872 nan 8.190 nan 0.000 0.439 196 G N 2.518 111.148 108.800 -0.284 0.000 2.488 196 G HA2 0.785 4.745 3.960 0.000 0.000 0.301 196 G HA3 0.785 4.745 3.960 0.000 0.000 0.301 196 G C -0.501 174.291 174.900 -0.179 0.000 1.339 196 G CA 0.096 44.685 45.100 -0.851 0.000 0.803 196 G HN 1.612 nan 8.290 nan 0.000 0.482 197 G N -1.659 107.006 108.800 -0.225 0.000 2.341 197 G HA2 0.649 4.609 3.960 0.000 0.000 0.299 197 G HA3 0.649 4.609 3.960 0.000 0.000 0.299 197 G C -2.908 171.746 174.900 -0.409 0.000 1.274 197 G CA 0.255 45.252 45.100 -0.173 0.000 0.853 197 G HN 0.628 nan 8.290 nan 0.000 0.493 198 P HA 0.368 nan 4.420 nan 0.000 0.272 198 P C 0.644 177.707 177.300 -0.395 0.000 1.408 198 P CA 1.020 63.785 63.100 -0.558 0.000 0.996 198 P CB 1.039 32.336 31.700 -0.671 0.000 1.481 199 A N 0.382 123.019 122.820 -0.304 0.000 2.905 199 A HA -0.203 4.117 4.320 0.000 0.000 0.260 199 A C 0.488 177.692 177.584 -0.633 0.000 1.398 199 A CA 0.691 52.473 52.037 -0.424 0.000 0.840 199 A CB -2.775 16.075 19.000 -0.251 0.000 1.059 199 A HN 0.501 nan 8.150 nan 0.000 0.647 200 I N -1.827 118.441 120.570 -0.503 0.000 2.720 200 I HA 0.537 4.707 4.170 0.000 0.000 0.287 200 I C 1.193 177.091 176.117 -0.364 0.000 1.090 200 I CA -0.712 60.309 61.300 -0.466 0.000 1.384 200 I CB 0.700 38.454 38.000 -0.410 0.000 1.420 200 I HN 0.750 nan 8.210 nan 0.000 0.575 201 C N 3.451 122.601 119.300 -0.251 0.000 2.480 201 C HA 0.781 5.241 4.460 0.000 0.000 0.358 201 C C 1.194 176.141 174.990 -0.072 0.000 1.309 201 C CA -0.129 58.850 59.018 -0.065 0.000 2.465 201 C CB -0.030 27.678 27.740 -0.053 0.000 2.379 201 C HN 1.075 nan 8.230 nan 0.000 0.642 202 G N -0.461 108.355 108.800 0.027 0.000 2.653 202 G HA2 0.481 4.441 3.960 0.000 0.000 0.265 202 G HA3 0.481 4.441 3.960 0.000 0.000 0.265 202 G C 1.112 176.012 174.900 0.001 0.000 1.237 202 G CA 0.117 45.238 45.100 0.036 0.000 0.946 202 G HN 2.533 nan 8.290 nan 0.000 0.522 203 G N -1.983 106.834 108.800 0.027 0.000 2.176 203 G HA2 -0.035 3.925 3.960 0.000 0.000 0.253 203 G HA3 -0.035 3.925 3.960 0.000 0.000 0.253 203 G C 0.594 175.508 174.900 0.023 0.000 0.979 203 G CA 1.134 46.250 45.100 0.026 0.000 0.641 203 G HN 2.214 nan 8.290 nan 0.000 0.530 204 S N -0.532 115.176 115.700 0.012 0.000 2.708 204 S HA 0.435 4.905 4.470 0.000 0.000 0.141 204 S C 0.038 174.717 174.600 0.133 0.000 1.349 204 S CA 0.298 58.542 58.200 0.073 0.000 1.206 204 S CB 0.795 64.032 63.200 0.062 0.000 1.603 204 S HN -0.001 nan 8.310 nan 0.000 0.415 205 D N 2.435 122.907 120.400 0.120 0.000 2.378 205 D HA -0.086 4.554 4.640 0.000 0.000 0.227 205 D C 2.095 178.509 176.300 0.191 0.000 1.012 205 D CA 0.669 54.752 54.000 0.137 0.000 0.905 205 D CB 0.196 41.053 40.800 0.095 0.000 0.895 205 D HN 0.897 nan 8.370 nan 0.000 0.532 206 E N 0.136 120.465 120.200 0.215 0.000 2.209 206 E HA -0.218 4.132 4.350 0.000 0.000 0.196 206 E C 1.618 178.385 176.600 0.279 0.000 0.993 206 E CA 0.672 57.197 56.400 0.208 0.000 0.819 206 E CB -0.724 29.078 29.700 0.171 0.000 0.745 206 E HN 0.331 nan 8.360 nan 0.000 0.477 207 W N 1.495 122.859 121.300 0.107 0.000 2.342 207 W HA -0.009 4.651 4.660 0.000 0.000 0.297 207 W C 2.436 179.082 176.519 0.212 0.000 1.213 207 W CA 0.930 58.375 57.345 0.167 0.000 1.251 207 W CB -0.425 29.078 29.460 0.072 0.000 1.136 207 W HN 0.031 nan 8.180 nan 0.000 0.526 208 I N -0.873 119.914 120.570 0.363 0.000 2.202 208 I HA -0.307 3.863 4.170 0.000 0.000 0.242 208 I C 2.285 178.561 176.117 0.265 0.000 1.091 208 I CA 1.583 63.054 61.300 0.285 0.000 1.368 208 I CB -0.970 37.142 38.000 0.187 0.000 1.058 208 I HN -0.132 nan 8.210 nan 0.000 0.410 209 T N 0.268 114.947 114.554 0.208 0.000 2.684 209 T HA -0.210 4.141 4.350 0.000 0.000 0.267 209 T C 1.508 176.312 174.700 0.174 0.000 1.036 209 T CA 1.774 63.971 62.100 0.161 0.000 1.148 209 T CB -0.299 68.639 68.868 0.116 0.000 0.863 209 T HN 0.302 nan 8.240 nan 0.000 0.436 210 D N 0.188 120.708 120.400 0.201 0.000 2.144 210 D HA -0.008 4.632 4.640 0.000 0.000 0.200 210 D C 1.704 178.066 176.300 0.104 0.000 0.978 210 D CA 0.486 54.617 54.000 0.218 0.000 0.833 210 D CB -0.418 40.533 40.800 0.252 0.000 0.961 210 D HN 0.301 nan 8.370 nan 0.000 0.470 211 F N 1.604 121.475 119.950 -0.132 0.000 2.069 211 F HA -0.138 4.390 4.527 0.000 0.000 0.298 211 F C 2.072 177.678 175.800 -0.324 0.000 1.113 211 F CA 1.273 58.909 58.000 -0.607 0.000 1.214 211 F CB -0.548 38.321 39.000 -0.219 0.000 0.978 211 F HN -0.122 nan 8.300 nan 0.000 0.474 212 L N -0.621 120.503 121.223 -0.165 0.000 2.141 212 L HA -0.233 4.107 4.340 0.000 0.000 0.209 212 L C 2.725 179.623 176.870 0.047 0.000 1.094 212 L CA 1.557 56.308 54.840 -0.148 0.000 0.763 212 L CB -1.102 41.020 42.059 0.105 0.000 0.908 212 L HN 0.344 nan 8.230 nan 0.000 0.437 213 H N -0.076 118.987 119.070 -0.012 0.000 2.389 213 H HA -0.227 4.330 4.556 0.000 0.000 0.299 213 H C 2.230 177.541 175.328 -0.027 0.000 1.081 213 H CA 1.796 57.844 56.048 0.001 0.000 1.345 213 H CB 0.030 29.806 29.762 0.022 0.000 1.393 213 H HN 0.333 nan 8.280 nan 0.000 0.520 214 F N 1.078 120.893 119.950 -0.224 0.000 2.134 214 F HA -0.227 4.300 4.527 0.000 0.000 0.299 214 F C 2.591 178.197 175.800 -0.324 0.000 1.097 214 F CA 1.678 59.496 58.000 -0.302 0.000 1.264 214 F CB -0.736 37.971 39.000 -0.488 0.000 1.001 214 F HN 0.176 nan 8.300 nan 0.000 0.479 215 C N 0.561 119.728 119.300 -0.221 0.000 2.440 215 C HA -0.001 4.459 4.460 0.000 0.000 0.278 215 C C 3.130 178.081 174.990 -0.065 0.000 1.295 215 C CA 0.950 59.829 59.018 -0.231 0.000 1.738 215 C CB -1.784 25.672 27.740 -0.474 0.000 1.987 215 C HN 0.668 nan 8.230 nan 0.000 0.492 216 A N 0.449 123.279 122.820 0.016 0.000 1.854 216 A HA -0.186 4.134 4.320 0.000 0.000 0.214 216 A C 2.060 179.501 177.584 -0.238 0.000 1.192 216 A CA 1.745 53.726 52.037 -0.094 0.000 0.611 216 A CB -0.723 18.140 19.000 -0.228 0.000 0.832 216 A HN 0.620 nan 8.150 nan 0.000 0.442 217 E N -0.377 119.599 120.200 -0.373 0.000 2.070 217 E HA -0.190 4.160 4.350 0.000 0.000 0.197 217 E C 1.850 178.271 176.600 -0.298 0.000 1.004 217 E CA 1.412 57.594 56.400 -0.363 0.000 0.805 217 E CB -0.037 29.393 29.700 -0.450 0.000 0.744 217 E HN 0.541 nan 8.360 nan 0.000 0.451 218 R N -0.484 119.786 120.500 -0.383 0.000 2.393 218 R HA 0.245 4.585 4.340 0.000 0.000 0.244 218 R C -0.196 175.950 176.300 -0.256 0.000 0.920 218 R CA -0.010 55.868 56.100 -0.370 0.000 1.076 218 R CB 0.307 30.223 30.300 -0.640 0.000 1.119 218 R HN 0.072 nan 8.270 nan 0.000 0.524 219 R N 0.097 120.486 120.500 -0.186 0.000 3.416 219 R HA -0.129 4.211 4.340 0.000 0.000 0.263 219 R C -0.702 175.558 176.300 -0.066 0.000 1.053 219 R CA 0.393 56.439 56.100 -0.089 0.000 0.705 219 R CB -2.257 27.994 30.300 -0.082 0.000 1.124 219 R HN -0.010 nan 8.270 nan 0.000 0.444 220 V N 1.164 121.032 119.914 -0.078 0.000 2.461 220 V HA 0.201 4.321 4.120 0.000 0.000 0.275 220 V C -1.505 174.607 176.094 0.030 0.000 1.047 220 V CA -1.728 60.569 62.300 -0.006 0.000 0.955 220 V CB 1.196 33.062 31.823 0.073 0.000 0.988 220 V HN 0.032 nan 8.190 nan 0.000 0.471 221 P HA 0.143 nan 4.420 nan 0.000 0.262 221 P C -0.798 176.541 177.300 0.064 0.000 1.199 221 P CA 0.311 63.431 63.100 0.033 0.000 0.763 221 P CB 0.301 32.010 31.700 0.015 0.000 0.790 222 V N 2.398 122.248 119.914 -0.106 0.000 2.656 222 V HA 0.383 4.503 4.120 0.000 0.000 0.307 222 V C 0.268 176.283 176.094 -0.132 0.000 1.051 222 V CA -0.405 61.786 62.300 -0.180 0.000 0.893 222 V CB 2.472 33.916 31.823 -0.630 0.000 0.999 222 V HN 0.385 nan 8.190 nan 0.000 0.426 223 D N 2.101 122.481 120.400 -0.033 0.000 2.498 223 D HA 0.257 4.897 4.640 0.000 0.000 0.223 223 D C -0.157 176.300 176.300 0.262 0.000 1.125 223 D CA 0.850 54.924 54.000 0.124 0.000 0.835 223 D CB 1.533 42.475 40.800 0.238 0.000 1.086 223 D HN 0.581 nan 8.370 nan 0.000 0.510 224 F N -1.053 118.989 119.950 0.152 0.000 2.741 224 F HA 0.561 5.089 4.527 0.000 0.000 0.311 224 F C -1.785 174.141 175.800 0.210 0.000 1.149 224 F CA -1.327 56.789 58.000 0.194 0.000 0.930 224 F CB 0.863 40.057 39.000 0.323 0.000 1.312 224 F HN -0.372 nan 8.300 nan 0.000 0.450 225 V N 1.991 122.168 119.914 0.438 0.000 2.581 225 V HA 0.809 4.929 4.120 0.000 0.000 0.303 225 V C -0.518 175.848 176.094 0.452 0.000 1.041 225 V CA -0.217 62.264 62.300 0.303 0.000 0.907 225 V CB 1.738 33.675 31.823 0.190 0.000 0.994 225 V HN 1.088 nan 8.190 nan 0.000 0.442 226 S N 4.676 120.550 115.700 0.290 0.000 2.570 226 S HA 0.924 5.394 4.470 0.000 0.000 0.286 226 S C -0.899 173.682 174.600 -0.033 0.000 1.099 226 S CA -0.903 57.422 58.200 0.209 0.000 0.913 226 S CB 2.852 66.244 63.200 0.320 0.000 1.085 226 S HN 0.690 nan 8.310 nan 0.000 0.480 227 R N 0.619 121.058 120.500 -0.102 0.000 2.634 227 R HA 0.340 4.680 4.340 0.000 0.000 0.263 227 R C -2.123 174.115 176.300 -0.103 0.000 1.060 227 R CA -0.357 55.643 56.100 -0.166 0.000 0.898 227 R CB 1.450 31.710 30.300 -0.068 0.000 1.253 227 R HN 0.943 nan 8.270 nan 0.000 0.461 228 H N 0.277 119.298 119.070 -0.082 0.000 2.529 228 H HA 0.741 5.297 4.556 0.000 0.000 0.348 228 H C -0.671 174.653 175.328 -0.007 0.000 1.152 228 H CA -0.644 55.354 56.048 -0.083 0.000 1.202 228 H CB 2.099 31.822 29.762 -0.064 0.000 1.562 228 H HN 0.649 nan 8.280 nan 0.000 0.515 229 A N 3.390 126.254 122.820 0.073 0.000 2.375 229 A HA 0.625 4.945 4.320 0.000 0.000 0.295 229 A C -1.630 175.922 177.584 -0.053 0.000 1.066 229 A CA -0.496 51.626 52.037 0.141 0.000 0.722 229 A CB 0.646 19.856 19.000 0.350 0.000 1.206 229 A HN 0.562 nan 8.150 nan 0.000 0.435 230 Y N -0.033 120.406 120.300 0.232 0.000 2.665 230 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 230 Y C 1.163 177.183 175.900 0.200 0.000 1.085 230 Y CA -0.043 58.193 58.100 0.227 0.000 1.096 230 Y CB 2.489 41.121 38.460 0.286 0.000 1.301 230 Y HN 0.617 nan 8.280 nan 0.000 0.493 231 T N -3.285 111.467 114.554 0.329 0.000 3.337 231 T HA 0.219 4.569 4.350 0.000 0.000 0.299 231 T C -0.419 174.367 174.700 0.144 0.000 0.998 231 T CA -0.365 61.867 62.100 0.221 0.000 0.948 231 T CB -0.567 68.436 68.868 0.226 0.000 1.170 231 T HN 0.471 nan 8.240 nan 0.000 0.508 232 S N 0.884 116.654 115.700 0.118 0.000 2.480 232 S HA 0.617 5.087 4.470 0.000 0.000 0.286 232 S C -0.173 174.452 174.600 0.043 0.000 1.180 232 S CA -0.933 57.250 58.200 -0.027 0.000 1.075 232 S CB 1.630 64.666 63.200 -0.274 0.000 0.996 232 S HN 0.349 nan 8.310 nan 0.000 0.487 233 K N 1.454 121.887 120.400 0.055 0.000 2.149 233 K HA 0.544 4.864 4.320 0.000 0.000 0.245 233 K C 0.690 177.334 176.600 0.073 0.000 1.024 233 K CA -0.273 56.075 56.287 0.102 0.000 0.899 233 K CB 0.350 32.908 32.500 0.097 0.000 1.038 233 K HN 0.855 nan 8.250 nan 0.000 0.496 234 A N 2.235 125.127 122.820 0.121 0.000 2.507 234 A HA 0.151 4.471 4.320 0.000 0.000 0.235 234 A C -2.139 175.426 177.584 -0.032 0.000 1.070 234 A CA -0.896 51.191 52.037 0.085 0.000 0.768 234 A CB -0.661 18.380 19.000 0.069 0.000 1.011 234 A HN 0.394 nan 8.150 nan 0.000 0.502 235 P HA 0.157 nan 4.420 nan 0.000 0.266 235 P C -0.250 176.918 177.300 -0.219 0.000 1.195 235 P CA 0.498 63.412 63.100 -0.311 0.000 0.768 235 P CB 0.277 31.670 31.700 -0.512 0.000 0.838 236 H N 0.200 119.271 119.070 0.003 0.000 2.654 236 H HA 0.392 4.948 4.556 0.000 0.000 0.264 236 H C 0.326 175.681 175.328 0.045 0.000 0.954 236 H CA 0.157 56.216 56.048 0.019 0.000 1.199 236 H CB 0.469 30.246 29.762 0.025 0.000 1.446 236 H HN 0.187 nan 8.280 nan 0.000 0.516 237 K N 0.790 121.070 120.400 -0.199 0.000 2.535 237 K HA 0.354 4.675 4.320 0.000 0.000 0.251 237 K C -1.516 175.123 176.600 0.065 0.000 0.942 237 K CA -0.710 55.629 56.287 0.087 0.000 0.798 237 K CB 2.113 34.795 32.500 0.304 0.000 1.267 237 K HN 0.124 nan 8.250 nan 0.000 0.434 238 K N 1.414 121.868 120.400 0.090 0.000 2.259 238 K HA 0.388 4.708 4.320 0.000 0.000 0.249 238 K C -0.177 176.531 176.600 0.180 0.000 0.942 238 K CA -0.765 55.596 56.287 0.123 0.000 0.816 238 K CB 2.057 34.603 32.500 0.078 0.000 1.155 238 K HN 0.768 nan 8.250 nan 0.000 0.428 239 T N -2.065 112.591 114.554 0.170 0.000 2.841 239 T HA 0.292 4.642 4.350 0.000 0.000 0.276 239 T C 1.090 175.829 174.700 0.065 0.000 1.003 239 T CA -0.817 61.366 62.100 0.139 0.000 0.995 239 T CB 0.276 69.214 68.868 0.116 0.000 1.260 239 T HN 0.550 nan 8.240 nan 0.000 0.581 240 F N 0.610 120.568 119.950 0.014 0.000 2.333 240 F HA 0.125 4.652 4.527 0.000 0.000 0.300 240 F C 1.675 177.430 175.800 -0.075 0.000 1.083 240 F CA 1.287 59.279 58.000 -0.014 0.000 1.395 240 F CB -0.535 38.453 39.000 -0.019 0.000 1.056 240 F HN 0.790 nan 8.300 nan 0.000 0.529 241 E N -1.545 118.111 120.200 -0.907 0.000 2.572 241 E HA 0.178 4.528 4.350 0.000 0.000 0.220 241 E C -0.614 175.601 176.600 -0.641 0.000 0.945 241 E CA -0.362 55.504 56.400 -0.890 0.000 1.070 241 E CB -0.223 28.636 29.700 -1.402 0.000 1.090 241 E HN 0.511 nan 8.360 nan 0.000 0.506 242 Y N 0.202 120.306 120.300 -0.327 0.000 2.477 242 Y HA 0.416 4.967 4.550 0.000 0.000 0.347 242 Y C -0.735 175.068 175.900 -0.161 0.000 0.981 242 Y CA -1.327 56.552 58.100 -0.367 0.000 1.033 242 Y CB 1.917 40.020 38.460 -0.595 0.000 1.245 242 Y HN -0.070 nan 8.280 nan 0.000 0.455 243 Y N 2.214 122.380 120.300 -0.224 0.000 2.331 243 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 243 Y C -0.950 174.719 175.900 -0.385 0.000 0.992 243 Y CA -1.109 56.846 58.100 -0.243 0.000 1.121 243 Y CB 1.326 39.691 38.460 -0.158 0.000 1.184 243 Y HN 0.511 nan 8.280 nan 0.000 0.469 244 Y N 2.489 122.736 120.300 -0.087 0.000 2.335 244 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 244 Y C -0.311 175.323 175.900 -0.443 0.000 0.977 244 Y CA -0.763 57.234 58.100 -0.172 0.000 1.114 244 Y CB 1.651 40.093 38.460 -0.031 0.000 1.182 244 Y HN 0.475 nan 8.280 nan 0.000 0.463 245 Q N 2.109 121.979 119.800 0.117 0.000 2.359 245 Q HA 0.303 4.643 4.340 0.000 0.000 0.274 245 Q C -1.225 174.908 176.000 0.222 0.000 1.074 245 Q CA -1.066 54.802 55.803 0.108 0.000 0.810 245 Q CB 2.861 31.552 28.738 -0.077 0.000 1.342 245 Q HN 0.616 nan 8.270 nan 0.000 0.427 246 E N 1.693 122.032 120.200 0.231 0.000 2.383 246 E HA 0.255 4.605 4.350 0.000 0.000 0.264 246 E C -0.867 175.769 176.600 0.061 0.000 1.050 246 E CA -0.056 56.407 56.400 0.105 0.000 0.896 246 E CB 0.806 30.550 29.700 0.073 0.000 0.982 246 E HN 0.325 nan 8.360 nan 0.000 0.424 247 L N 3.151 124.402 121.223 0.046 0.000 2.329 247 L HA 0.294 4.634 4.340 0.000 0.000 0.279 247 L C 0.354 177.289 176.870 0.108 0.000 1.014 247 L CA -0.916 53.952 54.840 0.048 0.000 0.814 247 L CB 1.330 43.383 42.059 -0.010 0.000 1.257 247 L HN 0.397 nan 8.230 nan 0.000 0.424 248 E N 3.200 123.480 120.200 0.133 0.000 2.392 248 E HA 0.221 4.571 4.350 0.000 0.000 0.259 248 E C -2.223 174.521 176.600 0.241 0.000 1.108 248 E CA -1.496 54.994 56.400 0.149 0.000 0.916 248 E CB 0.373 30.151 29.700 0.130 0.000 0.989 248 E HN 0.288 nan 8.360 nan 0.000 0.432 249 P HA 0.120 nan 4.420 nan 0.000 0.274 249 P C -2.126 175.148 177.300 -0.043 0.000 1.256 249 P CA -1.340 61.813 63.100 0.088 0.000 0.795 249 P CB -0.191 31.519 31.700 0.016 0.000 1.038 250 P HA -0.164 nan 4.420 nan 0.000 0.219 250 P C 1.490 178.653 177.300 -0.228 0.000 1.146 250 P CA 1.381 64.188 63.100 -0.489 0.000 0.808 250 P CB -0.128 31.173 31.700 -0.665 0.000 0.779 251 E N -0.196 119.911 120.200 -0.154 0.000 2.171 251 E HA -0.236 4.114 4.350 0.000 0.000 0.197 251 E C 1.752 178.290 176.600 -0.103 0.000 0.997 251 E CA 1.024 57.356 56.400 -0.114 0.000 0.810 251 E CB -0.735 28.925 29.700 -0.068 0.000 0.738 251 E HN 0.353 nan 8.360 nan 0.000 0.467 252 D N 0.033 120.399 120.400 -0.056 0.000 2.144 252 D HA -0.161 4.479 4.640 0.000 0.000 0.199 252 D C 2.073 178.345 176.300 -0.048 0.000 0.984 252 D CA 0.827 54.816 54.000 -0.019 0.000 0.834 252 D CB -0.004 40.824 40.800 0.047 0.000 0.955 252 D HN 0.205 nan 8.370 nan 0.000 0.465 253 M N 0.107 119.654 119.600 -0.088 0.000 2.099 253 M HA -0.120 4.360 4.480 0.000 0.000 0.262 253 M C 2.387 178.393 176.300 -0.489 0.000 1.067 253 M CA 0.968 56.149 55.300 -0.199 0.000 1.124 253 M CB 0.011 32.490 32.600 -0.201 0.000 1.353 253 M HN 0.008 nan 8.290 nan 0.000 0.410 254 L N -0.197 120.714 121.223 -0.520 0.000 2.042 254 L HA -0.233 4.108 4.340 0.000 0.000 0.210 254 L C 2.329 178.968 176.870 -0.385 0.000 1.076 254 L CA 1.236 55.755 54.840 -0.536 0.000 0.749 254 L CB -0.809 41.064 42.059 -0.309 0.000 0.893 254 L HN 0.297 nan 8.230 nan 0.000 0.432 255 E N 0.061 120.111 120.200 -0.250 0.000 2.150 255 E HA -0.193 4.158 4.350 0.000 0.000 0.193 255 E C 2.225 178.768 176.600 -0.094 0.000 0.985 255 E CA 1.065 57.358 56.400 -0.178 0.000 0.814 255 E CB -0.010 29.625 29.700 -0.107 0.000 0.752 255 E HN 0.416 nan 8.360 nan 0.000 0.466 256 Q N -0.998 118.784 119.800 -0.030 0.000 2.050 256 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 256 Q C 1.842 177.948 176.000 0.178 0.000 0.980 256 Q CA 1.343 57.198 55.803 0.086 0.000 0.840 256 Q CB -0.229 28.601 28.738 0.154 0.000 0.898 256 Q HN 0.295 nan 8.270 nan 0.000 0.424 257 F N 1.143 121.022 119.950 -0.119 0.000 2.069 257 F HA -0.193 4.334 4.527 0.000 0.000 0.298 257 F C 2.351 178.070 175.800 -0.135 0.000 1.113 257 F CA 1.376 59.313 58.000 -0.106 0.000 1.214 257 F CB -0.780 38.158 39.000 -0.103 0.000 0.978 257 F HN 0.026 nan 8.300 nan 0.000 0.474 258 K N -0.322 120.006 120.400 -0.120 0.000 2.147 258 K HA -0.132 4.188 4.320 0.000 0.000 0.205 258 K C 1.908 178.455 176.600 -0.087 0.000 1.049 258 K CA 1.732 57.850 56.287 -0.281 0.000 0.936 258 K CB -0.200 31.914 32.500 -0.644 0.000 0.722 258 K HN 0.155 nan 8.250 nan 0.000 0.446 259 T N 0.194 114.720 114.554 -0.047 0.000 2.777 259 T HA -0.093 4.257 4.350 0.000 0.000 0.266 259 T C 1.762 176.478 174.700 0.027 0.000 1.040 259 T CA 1.378 63.475 62.100 -0.005 0.000 1.141 259 T CB -0.067 68.807 68.868 0.010 0.000 0.868 259 T HN -0.002 nan 8.240 nan 0.000 0.444 260 V N 1.469 121.407 119.914 0.041 0.000 2.453 260 V HA -0.076 4.044 4.120 0.000 0.000 0.247 260 V C 2.613 178.739 176.094 0.053 0.000 1.048 260 V CA 1.370 63.700 62.300 0.050 0.000 1.049 260 V CB -0.508 31.341 31.823 0.043 0.000 0.672 260 V HN 0.227 nan 8.190 nan 0.000 0.457 261 R N 1.287 121.820 120.500 0.054 0.000 2.105 261 R HA -0.111 4.229 4.340 0.000 0.000 0.239 261 R C 2.066 178.404 176.300 0.063 0.000 1.135 261 R CA 1.928 58.069 56.100 0.068 0.000 0.967 261 R CB -0.845 29.518 30.300 0.105 0.000 0.861 261 R HN 0.454 nan 8.270 nan 0.000 0.442 262 A N 0.129 122.978 122.820 0.049 0.000 1.929 262 A HA -0.017 4.303 4.320 0.000 0.000 0.216 262 A C 2.227 179.838 177.584 0.045 0.000 1.176 262 A CA 1.163 53.226 52.037 0.042 0.000 0.628 262 A CB -0.471 18.546 19.000 0.029 0.000 0.816 262 A HN 0.345 nan 8.150 nan 0.000 0.444 263 L N -0.571 120.683 121.223 0.052 0.000 2.083 263 L HA -0.184 4.157 4.340 0.000 0.000 0.209 263 L C 2.412 179.325 176.870 0.071 0.000 1.083 263 L CA 1.210 56.087 54.840 0.062 0.000 0.752 263 L CB -0.483 41.621 42.059 0.076 0.000 0.899 263 L HN 0.387 nan 8.230 nan 0.000 0.433 264 I N -0.772 119.843 120.570 0.075 0.000 2.252 264 I HA -0.257 3.913 4.170 0.000 0.000 0.245 264 I C 2.673 178.825 176.117 0.059 0.000 1.102 264 I CA 1.111 62.462 61.300 0.085 0.000 1.385 264 I CB -0.300 37.754 38.000 0.090 0.000 1.064 264 I HN 0.156 nan 8.210 nan 0.000 0.414 265 R N 0.439 120.964 120.500 0.041 0.000 2.152 265 R HA -0.165 4.175 4.340 0.000 0.000 0.232 265 R C 2.037 178.333 176.300 -0.006 0.000 1.117 265 R CA 1.151 57.257 56.100 0.010 0.000 0.981 265 R CB -0.156 30.159 30.300 0.025 0.000 0.870 265 R HN 0.523 nan 8.270 nan 0.000 0.451 266 Q N -0.007 119.802 119.800 0.014 0.000 2.398 266 Q HA 0.021 4.361 4.340 0.000 0.000 0.204 266 Q C 0.795 176.803 176.000 0.013 0.000 0.932 266 Q CA 0.286 56.095 55.803 0.010 0.000 0.916 266 Q CB 0.587 29.337 28.738 0.021 0.000 1.024 266 Q HN 0.191 nan 8.270 nan 0.000 0.504 267 S N 0.632 116.353 115.700 0.035 0.000 2.617 267 S HA 0.135 4.605 4.470 0.000 0.000 0.259 267 S C -1.877 172.731 174.600 0.013 0.000 1.301 267 S CA -1.127 57.109 58.200 0.061 0.000 0.984 267 S CB 0.221 63.496 63.200 0.125 0.000 0.954 267 S HN -0.134 nan 8.310 nan 0.000 0.572 268 P HA 0.138 nan 4.420 nan 0.000 0.234 268 P C -0.420 176.642 177.300 -0.397 0.000 1.167 268 P CA 0.868 63.850 63.100 -0.196 0.000 0.763 268 P CB -0.203 31.346 31.700 -0.252 0.000 0.835 269 F N 0.194 120.114 119.950 -0.051 0.000 2.449 269 F HA 0.311 4.838 4.527 0.000 0.000 0.329 269 F C -1.390 174.374 175.800 -0.059 0.000 1.245 269 F CA -2.230 55.744 58.000 -0.043 0.000 1.193 269 F CB 0.947 39.931 39.000 -0.026 0.000 1.425 269 F HN -0.087 nan 8.300 nan 0.000 0.544 270 P HA -0.182 nan 4.420 nan 0.000 0.222 270 P C 0.807 178.020 177.300 -0.144 0.000 1.147 270 P CA 1.592 64.593 63.100 -0.165 0.000 0.790 270 P CB 0.224 31.695 31.700 -0.381 0.000 0.780 271 H N -1.144 117.992 119.070 0.109 0.000 2.520 271 H HA 0.287 4.843 4.556 0.000 0.000 0.284 271 H C 0.865 176.253 175.328 0.100 0.000 1.037 271 H CA -0.518 55.584 56.048 0.089 0.000 1.168 271 H CB -0.243 29.566 29.762 0.078 0.000 1.497 271 H HN 0.171 nan 8.280 nan 0.000 0.547 272 L N 2.990 124.338 121.223 0.208 0.000 2.455 272 L HA 0.118 4.458 4.340 0.000 0.000 0.272 272 L C -1.769 175.180 176.870 0.132 0.000 1.174 272 L CA -1.649 53.296 54.840 0.174 0.000 0.869 272 L CB 0.412 42.559 42.059 0.147 0.000 1.130 272 L HN -0.094 nan 8.230 nan 0.000 0.474 273 P HA -0.015 nan 4.420 nan 0.000 0.265 273 P C -0.826 176.495 177.300 0.035 0.000 1.187 273 P CA -0.180 62.926 63.100 0.010 0.000 0.766 273 P CB 0.503 32.189 31.700 -0.024 0.000 0.820 274 L N 4.576 125.748 121.223 -0.085 0.000 2.313 274 L HA 0.388 4.728 4.340 0.000 0.000 0.283 274 L C -0.821 175.934 176.870 -0.191 0.000 1.013 274 L CA -0.126 54.690 54.840 -0.041 0.000 0.816 274 L CB 0.399 42.437 42.059 -0.036 0.000 1.236 274 L HN 0.392 nan 8.230 nan 0.000 0.419 275 H N 6.626 125.710 119.070 0.023 0.000 2.539 275 H HA 0.407 4.963 4.556 0.000 0.000 0.332 275 H C -0.645 174.643 175.328 -0.067 0.000 1.031 275 H CA -0.704 55.326 56.048 -0.031 0.000 1.206 275 H CB 2.072 31.851 29.762 0.028 0.000 1.446 275 H HN 0.431 nan 8.280 nan 0.000 0.496 276 I N 4.336 124.892 120.570 -0.023 0.000 2.278 276 I HA -0.031 4.139 4.170 0.000 0.000 0.296 276 I C 1.583 177.723 176.117 0.039 0.000 1.121 276 I CA 0.020 61.279 61.300 -0.068 0.000 1.267 276 I CB 0.205 38.019 38.000 -0.309 0.000 1.447 276 I HN 0.591 nan 8.210 nan 0.000 0.509 277 T N 2.211 116.784 114.554 0.031 0.000 3.085 277 T HA 0.115 4.466 4.350 0.000 0.000 0.263 277 T C 0.583 175.222 174.700 -0.101 0.000 1.127 277 T CA 0.436 62.478 62.100 -0.097 0.000 1.103 277 T CB 0.087 68.854 68.868 -0.168 0.000 0.921 277 T HN 0.564 nan 8.240 nan 0.000 0.510 278 E N 0.258 120.393 120.200 -0.109 0.000 2.331 278 E HA 0.553 4.903 4.350 0.000 0.000 0.275 278 E C -1.784 174.653 176.600 -0.272 0.000 0.895 278 E CA -1.225 54.919 56.400 -0.427 0.000 0.753 278 E CB 2.351 31.319 29.700 -1.219 0.000 1.216 278 E HN 0.503 nan 8.360 nan 0.000 0.434 279 Y N 0.926 120.976 120.300 -0.417 0.000 2.521 279 Y HA 0.664 5.214 4.550 0.000 0.000 0.332 279 Y C -1.506 174.167 175.900 -0.378 0.000 1.121 279 Y CA -0.508 57.322 58.100 -0.450 0.000 1.037 279 Y CB 1.574 40.078 38.460 0.073 0.000 1.330 279 Y HN 0.671 nan 8.280 nan 0.000 0.452 280 N N 0.144 118.606 118.700 -0.396 0.000 3.339 280 N HA 0.284 5.024 4.740 0.000 0.000 0.275 280 N C 0.119 175.693 175.510 0.106 0.000 1.514 280 N CA -0.173 52.799 53.050 -0.130 0.000 0.879 280 N CB 1.473 39.882 38.487 -0.130 0.000 1.557 280 N HN 0.869 nan 8.380 nan 0.000 0.524 281 T N -1.290 113.248 114.554 -0.027 0.000 2.571 281 T HA -0.023 4.327 4.350 0.000 0.000 0.255 281 T C 1.142 175.836 174.700 -0.011 0.000 1.100 281 T CA 0.880 62.876 62.100 -0.173 0.000 1.199 281 T CB -0.665 67.914 68.868 -0.480 0.000 0.870 281 T HN 0.322 nan 8.240 nan 0.000 0.399 282 S N 1.062 116.673 115.700 -0.149 0.000 2.584 282 S HA 0.268 4.739 4.470 0.000 0.000 0.273 282 S C 0.555 175.190 174.600 0.059 0.000 1.311 282 S CA -0.859 57.244 58.200 -0.160 0.000 1.034 282 S CB 0.338 63.414 63.200 -0.207 0.000 0.939 282 S HN 0.564 nan 8.310 nan 0.000 0.513 283 Y N 2.413 122.678 120.300 -0.058 0.000 2.466 283 Y HA 0.428 4.978 4.550 0.000 0.000 0.272 283 Y C 0.768 176.796 175.900 0.212 0.000 1.169 283 Y CA -0.566 57.295 58.100 -0.399 0.000 1.285 283 Y CB -0.815 37.080 38.460 -0.943 0.000 1.078 283 Y HN 0.453 nan 8.280 nan 0.000 0.523 284 S N 2.958 118.778 115.700 0.201 0.000 2.451 284 S HA 0.380 4.851 4.470 0.000 0.000 0.301 284 S C -1.985 172.303 174.600 -0.520 0.000 1.116 284 S CA -1.801 56.432 58.200 0.054 0.000 1.093 284 S CB 1.407 64.639 63.200 0.053 0.000 1.017 284 S HN 0.079 nan 8.310 nan 0.000 0.482 285 P HA 0.131 nan 4.420 nan 0.000 0.247 285 P C 0.495 177.316 177.300 -0.799 0.000 1.225 285 P CA 0.360 62.766 63.100 -1.158 0.000 0.768 285 P CB -0.620 30.829 31.700 -0.418 0.000 1.020 286 I N -4.739 115.469 120.570 -0.604 0.000 3.426 286 I HA 0.430 4.600 4.170 0.000 0.000 0.329 286 I C -0.298 175.622 176.117 -0.329 0.000 1.553 286 I CA -0.718 60.324 61.300 -0.429 0.000 1.019 286 I CB -0.153 37.647 38.000 -0.334 0.000 1.376 286 I HN -0.297 nan 8.210 nan 0.000 0.525 287 N N 2.976 121.434 118.700 -0.403 0.000 2.457 287 N HA 0.374 5.114 4.740 0.000 0.000 0.250 287 N C -1.865 173.522 175.510 -0.205 0.000 0.982 287 N CA -2.150 50.766 53.050 -0.223 0.000 0.941 287 N CB 1.878 40.356 38.487 -0.015 0.000 1.120 287 N HN -0.048 nan 8.380 nan 0.000 0.505 288 P HA -0.177 nan 4.420 nan 0.000 0.219 288 P C 1.522 178.638 177.300 -0.306 0.000 1.144 288 P CA 0.586 63.500 63.100 -0.309 0.000 0.806 288 P CB 0.466 31.993 31.700 -0.289 0.000 0.771 289 V N 0.000 119.819 119.914 -0.159 0.000 2.370 289 V HA -0.328 3.792 4.120 0.000 0.000 0.252 289 V C 2.127 178.106 176.094 -0.193 0.000 1.068 289 V CA 2.025 64.210 62.300 -0.191 0.000 1.061 289 V CB -1.100 30.643 31.823 -0.133 0.000 0.656 289 V HN 0.330 nan 8.190 nan 0.000 0.455 290 H N -0.774 118.130 119.070 -0.278 0.000 2.422 290 H HA -0.136 4.420 4.556 0.000 0.000 0.298 290 H C 1.642 176.828 175.328 -0.236 0.000 1.098 290 H CA 1.405 57.330 56.048 -0.205 0.000 1.315 290 H CB -0.038 29.586 29.762 -0.230 0.000 1.382 290 H HN 0.507 nan 8.280 nan 0.000 0.523 291 D N 1.039 121.282 120.400 -0.263 0.000 2.349 291 D HA -0.026 4.614 4.640 0.000 0.000 0.224 291 D C 1.256 177.240 176.300 -0.525 0.000 1.029 291 D CA 0.448 54.208 54.000 -0.400 0.000 0.879 291 D CB 0.096 40.527 40.800 -0.615 0.000 0.906 291 D HN 0.432 nan 8.370 nan 0.000 0.528 292 T N -3.317 110.947 114.554 -0.483 0.000 2.936 292 T HA 0.597 4.947 4.350 0.000 0.000 0.282 292 T C 1.401 176.031 174.700 -0.116 0.000 1.003 292 T CA -0.407 61.449 62.100 -0.406 0.000 1.005 292 T CB 2.112 70.697 68.868 -0.472 0.000 1.097 292 T HN -0.135 nan 8.240 nan 0.000 0.532 293 A N 0.521 123.337 122.820 -0.008 0.000 1.969 293 A HA 0.076 4.396 4.320 0.000 0.000 0.218 293 A C 2.160 179.782 177.584 0.063 0.000 1.169 293 A CA 1.361 53.437 52.037 0.064 0.000 0.635 293 A CB -1.052 18.014 19.000 0.110 0.000 0.810 293 A HN 0.919 nan 8.150 nan 0.000 0.445 294 L N 0.037 121.282 121.223 0.035 0.000 2.046 294 L HA -0.202 4.138 4.340 0.000 0.000 0.208 294 L C 2.222 179.134 176.870 0.071 0.000 1.077 294 L CA 2.098 56.977 54.840 0.065 0.000 0.747 294 L CB -0.492 41.590 42.059 0.037 0.000 0.896 294 L HN 0.499 nan 8.230 nan 0.000 0.432 295 N N -0.208 118.489 118.700 -0.006 0.000 2.137 295 N HA -0.244 4.496 4.740 0.000 0.000 0.190 295 N C 1.740 177.291 175.510 0.069 0.000 1.017 295 N CA 1.552 54.598 53.050 -0.005 0.000 0.859 295 N CB -0.007 38.450 38.487 -0.050 0.000 1.002 295 N HN 0.572 nan 8.380 nan 0.000 0.428 296 A N 0.761 123.616 122.820 0.058 0.000 1.873 296 A HA 0.083 4.403 4.320 0.000 0.000 0.215 296 A C 2.333 179.945 177.584 0.046 0.000 1.186 296 A CA 1.624 53.690 52.037 0.048 0.000 0.616 296 A CB -0.778 18.261 19.000 0.066 0.000 0.823 296 A HN 0.400 nan 8.150 nan 0.000 0.442 297 A N -1.956 120.926 122.820 0.103 0.000 2.015 297 A HA -0.059 4.261 4.320 0.000 0.000 0.219 297 A C 2.073 179.695 177.584 0.063 0.000 1.163 297 A CA 1.468 53.581 52.037 0.126 0.000 0.646 297 A CB -0.661 18.460 19.000 0.202 0.000 0.806 297 A HN 0.720 nan 8.150 nan 0.000 0.448 298 Y N -0.040 120.245 120.300 -0.025 0.000 2.206 298 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 298 Y C 1.991 177.829 175.900 -0.102 0.000 1.123 298 Y CA 1.250 59.330 58.100 -0.033 0.000 1.142 298 Y CB 0.078 38.545 38.460 0.012 0.000 1.006 298 Y HN 0.200 nan 8.280 nan 0.000 0.518 299 I N 0.603 121.288 120.570 0.191 0.000 2.614 299 I HA -0.236 3.935 4.170 0.000 0.000 0.258 299 I C 2.535 178.495 176.117 -0.262 0.000 1.189 299 I CA 1.329 62.683 61.300 0.090 0.000 1.462 299 I CB -1.754 36.310 38.000 0.107 0.000 1.092 299 I HN 0.375 nan 8.210 nan 0.000 0.442 300 A N 1.061 123.611 122.820 -0.449 0.000 1.902 300 A HA -0.249 4.071 4.320 0.000 0.000 0.217 300 A C 2.460 179.387 177.584 -1.096 0.000 1.181 300 A CA 1.801 53.361 52.037 -0.794 0.000 0.623 300 A CB -0.582 17.990 19.000 -0.713 0.000 0.818 300 A HN 0.315 nan 8.150 nan 0.000 0.443 301 R N -0.033 119.802 120.500 -1.107 0.000 2.103 301 R HA -0.143 4.197 4.340 0.000 0.000 0.242 301 R C 1.717 177.800 176.300 -0.361 0.000 1.142 301 R CA 1.970 57.703 56.100 -0.612 0.000 0.960 301 R CB -0.454 29.692 30.300 -0.258 0.000 0.858 301 R HN 0.467 nan 8.270 nan 0.000 0.439 302 I N 0.558 120.930 120.570 -0.330 0.000 2.252 302 I HA -0.224 3.946 4.170 0.000 0.000 0.245 302 I C 2.180 178.209 176.117 -0.148 0.000 1.102 302 I CA 1.225 62.376 61.300 -0.248 0.000 1.385 302 I CB -1.134 36.806 38.000 -0.099 0.000 1.064 302 I HN 0.256 nan 8.210 nan 0.000 0.414 303 L N -0.027 121.042 121.223 -0.256 0.000 2.131 303 L HA -0.188 4.152 4.340 0.000 0.000 0.210 303 L C 2.699 179.486 176.870 -0.138 0.000 1.092 303 L CA 1.271 55.913 54.840 -0.330 0.000 0.759 303 L CB -0.574 40.581 42.059 -1.508 0.000 0.903 303 L HN 0.234 nan 8.230 nan 0.000 0.435 304 S N -0.740 114.870 115.700 -0.149 0.000 2.402 304 S HA -0.147 4.323 4.470 0.000 0.000 0.229 304 S C 1.733 176.467 174.600 0.222 0.000 1.021 304 S CA 1.389 59.709 58.200 0.200 0.000 0.974 304 S CB 0.124 63.432 63.200 0.180 0.000 0.800 304 S HN 0.467 nan 8.310 nan 0.000 0.484 305 E N -1.277 118.967 120.200 0.073 0.000 2.474 305 E HA 0.182 4.532 4.350 0.000 0.000 0.215 305 E C 1.998 178.541 176.600 -0.094 0.000 0.867 305 E CA 0.360 56.770 56.400 0.017 0.000 1.135 305 E CB -0.088 29.618 29.700 0.011 0.000 1.147 305 E HN 0.499 nan 8.360 nan 0.000 0.534 306 G N 1.245 109.885 108.800 -0.265 0.000 2.505 306 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 306 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 306 G C 1.491 176.212 174.900 -0.298 0.000 1.145 306 G CA 1.041 45.799 45.100 -0.570 0.000 0.761 306 G HN 0.367 nan 8.290 nan 0.000 0.571 307 G N 0.458 109.224 108.800 -0.056 0.000 2.501 307 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 307 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 307 G C 1.348 176.192 174.900 -0.094 0.000 1.114 307 G CA 1.165 46.321 45.100 0.093 0.000 0.757 307 G HN 0.344 nan 8.290 nan 0.000 0.559 308 D N -0.049 120.174 120.400 -0.295 0.000 2.123 308 D HA -0.105 4.536 4.640 0.000 0.000 0.196 308 D C 1.712 177.657 176.300 -0.591 0.000 0.992 308 D CA 1.081 54.726 54.000 -0.592 0.000 0.833 308 D CB -0.191 39.947 40.800 -1.103 0.000 0.954 308 D HN 0.605 nan 8.370 nan 0.000 0.455 309 Y N -0.720 119.597 120.300 0.029 0.000 2.462 309 Y HA 0.200 4.750 4.550 0.000 0.000 0.253 309 Y C 0.837 176.729 175.900 -0.014 0.000 1.095 309 Y CA -0.484 57.635 58.100 0.032 0.000 1.283 309 Y CB 0.756 39.269 38.460 0.087 0.000 1.138 309 Y HN -0.201 nan 8.280 nan 0.000 0.522 310 V N -3.789 116.154 119.914 0.048 0.000 3.040 310 V HA 0.411 4.531 4.120 0.000 0.000 0.312 310 V C -0.105 175.937 176.094 -0.086 0.000 1.115 310 V CA -0.900 61.359 62.300 -0.069 0.000 0.998 310 V CB 2.324 34.007 31.823 -0.234 0.000 1.042 310 V HN -0.012 nan 8.190 nan 0.000 0.433 311 D N 1.463 121.737 120.400 -0.210 0.000 2.213 311 D HA 0.085 4.725 4.640 0.000 0.000 0.205 311 D C 0.875 176.949 176.300 -0.376 0.000 0.961 311 D CA 1.735 55.531 54.000 -0.340 0.000 0.853 311 D CB 0.682 41.145 40.800 -0.561 0.000 0.967 311 D HN 0.875 nan 8.370 nan 0.000 0.496 312 S N -0.115 115.436 115.700 -0.247 0.000 2.607 312 S HA 0.605 5.075 4.470 0.000 0.000 0.273 312 S C -1.260 173.494 174.600 0.256 0.000 1.148 312 S CA -1.050 57.176 58.200 0.043 0.000 0.833 312 S CB 1.732 64.985 63.200 0.087 0.000 1.130 312 S HN 0.065 nan 8.310 nan 0.000 0.470 313 F N -1.030 118.958 119.950 0.065 0.000 2.617 313 F HA 0.795 5.322 4.527 0.000 0.000 0.325 313 F C -0.437 175.607 175.800 0.408 0.000 1.179 313 F CA -1.257 56.786 58.000 0.071 0.000 0.965 313 F CB 1.407 40.310 39.000 -0.162 0.000 1.232 313 F HN 0.568 nan 8.300 nan 0.000 0.461 314 S N 3.956 119.906 115.700 0.417 0.000 2.423 314 S HA 0.309 4.779 4.470 0.000 0.000 0.317 314 S C -0.987 173.743 174.600 0.216 0.000 1.065 314 S CA -0.393 57.947 58.200 0.232 0.000 1.111 314 S CB -0.154 63.054 63.200 0.014 0.000 0.968 314 S HN 0.625 nan 8.310 nan 0.000 0.474 315 Y N 5.707 125.978 120.300 -0.049 0.000 2.632 315 Y HA 0.149 4.699 4.550 0.000 0.000 0.329 315 Y C -0.126 175.618 175.900 -0.260 0.000 1.174 315 Y CA 0.052 57.873 58.100 -0.465 0.000 1.469 315 Y CB 0.350 38.627 38.460 -0.305 0.000 1.242 315 Y HN 0.732 nan 8.280 nan 0.000 0.540 316 W N 9.970 130.684 121.300 -0.977 0.000 2.298 316 W HA 0.394 5.054 4.660 0.000 0.000 0.327 316 W C -1.282 174.692 176.519 -0.909 0.000 0.988 316 W CA -0.321 56.557 57.345 -0.777 0.000 1.448 316 W CB 0.874 29.887 29.460 -0.745 0.000 1.243 316 W HN 0.759 nan 8.180 nan 0.000 0.388 317 T N 1.185 115.357 114.554 -0.638 0.000 2.778 317 T HA 0.322 4.672 4.350 0.000 0.000 0.293 317 T C 0.578 175.204 174.700 -0.123 0.000 1.144 317 T CA -0.677 61.136 62.100 -0.479 0.000 1.010 317 T CB 1.193 69.621 68.868 -0.733 0.000 1.325 317 T HN 0.331 nan 8.240 nan 0.000 0.515 318 F N 0.075 119.839 119.950 -0.309 0.000 2.293 318 F HA 0.402 4.929 4.527 0.000 0.000 0.300 318 F C 0.650 176.371 175.800 -0.131 0.000 1.086 318 F CA 0.538 58.399 58.000 -0.233 0.000 1.375 318 F CB -0.104 38.705 39.000 -0.318 0.000 1.045 318 F HN 0.672 nan 8.300 nan 0.000 0.516 319 S N -0.541 114.566 115.700 -0.988 0.000 2.537 319 S HA 0.245 4.715 4.470 0.000 0.000 0.270 319 S C -0.263 174.035 174.600 -0.504 0.000 1.142 319 S CA -0.759 56.917 58.200 -0.873 0.000 0.870 319 S CB 1.240 63.470 63.200 -1.617 0.000 1.112 319 S HN 0.139 nan 8.310 nan 0.000 0.466 320 D N 1.495 121.735 120.400 -0.267 0.000 2.363 320 D HA 0.070 4.710 4.640 0.000 0.000 0.226 320 D C 0.443 176.699 176.300 -0.072 0.000 1.020 320 D CA 0.548 54.450 54.000 -0.164 0.000 0.892 320 D CB -0.010 40.761 40.800 -0.048 0.000 0.900 320 D HN 0.340 nan 8.370 nan 0.000 0.531 321 V N 1.965 121.765 119.914 -0.190 0.000 2.400 321 V HA 0.061 4.181 4.120 0.000 0.000 0.263 321 V C -0.235 175.908 176.094 0.081 0.000 1.026 321 V CA 0.443 62.675 62.300 -0.115 0.000 1.077 321 V CB -0.913 30.788 31.823 -0.203 0.000 1.054 321 V HN -0.030 nan 8.190 nan 0.000 0.477 322 F N 3.280 123.162 119.950 -0.112 0.000 2.704 322 F HA 0.350 4.877 4.527 0.000 0.000 0.312 322 F C 0.233 176.014 175.800 -0.031 0.000 1.108 322 F CA -0.549 57.403 58.000 -0.080 0.000 1.005 322 F CB 1.881 40.828 39.000 -0.088 0.000 1.277 322 F HN 0.433 nan 8.300 nan 0.000 0.445 323 E N 2.604 122.675 120.200 -0.216 0.000 2.846 323 E HA 0.073 4.424 4.350 0.000 0.000 0.211 323 E C 0.627 177.347 176.600 0.200 0.000 0.975 323 E CA 0.020 56.434 56.400 0.024 0.000 1.211 323 E CB 0.694 30.474 29.700 0.132 0.000 1.052 323 E HN 0.720 nan 8.360 nan 0.000 0.487 324 E N 0.657 120.838 120.200 -0.033 0.000 2.118 324 E HA -0.101 4.249 4.350 0.000 0.000 0.195 324 E C 0.868 177.559 176.600 0.152 0.000 0.992 324 E CA 1.056 57.404 56.400 -0.086 0.000 0.804 324 E CB 0.128 29.625 29.700 -0.339 0.000 0.741 324 E HN 0.209 nan 8.360 nan 0.000 0.458 325 M N 1.257 120.933 119.600 0.127 0.000 3.080 325 M HA 0.129 4.609 4.480 0.000 0.000 0.288 325 M C -0.914 175.324 176.300 -0.104 0.000 1.224 325 M CA -0.353 54.978 55.300 0.052 0.000 0.787 325 M CB 0.766 33.361 32.600 -0.009 0.000 1.368 325 M HN -0.084 nan 8.290 nan 0.000 0.511 326 D N -0.179 120.031 120.400 -0.317 0.000 6.629 326 D HA -0.146 4.494 4.640 0.000 0.000 0.321 326 D C -0.967 175.057 176.300 -0.460 0.000 2.556 326 D CA 0.408 53.875 54.000 -0.889 0.000 1.570 326 D CB 0.470 40.910 40.800 -0.600 0.000 1.139 326 D HN 0.100 nan 8.370 nan 0.000 1.246 327 V N 1.778 121.437 119.914 -0.426 0.000 2.686 327 V HA 0.324 4.444 4.120 0.000 0.000 0.295 327 V C -1.576 174.402 176.094 -0.193 0.000 1.055 327 V CA -0.864 61.302 62.300 -0.222 0.000 1.050 327 V CB 0.940 32.669 31.823 -0.156 0.000 0.984 327 V HN 0.439 nan 8.190 nan 0.000 0.482 328 P HA -0.011 nan 4.420 nan 0.000 0.257 328 P C 0.500 177.632 177.300 -0.281 0.000 1.162 328 P CA 0.425 63.221 63.100 -0.506 0.000 0.762 328 P CB 0.200 31.307 31.700 -0.989 0.000 0.753 329 K N 1.789 122.067 120.400 -0.203 0.000 2.418 329 K HA 0.271 4.591 4.320 0.000 0.000 0.195 329 K C 0.760 177.286 176.600 -0.125 0.000 1.035 329 K CA 0.433 56.698 56.287 -0.036 0.000 1.003 329 K CB 0.352 32.838 32.500 -0.024 0.000 0.793 329 K HN 0.491 nan 8.250 nan 0.000 0.494 330 A N 0.405 123.095 122.820 -0.216 0.000 2.602 330 A HA 0.301 4.621 4.320 0.000 0.000 0.290 330 A C 0.184 177.624 177.584 -0.240 0.000 1.114 330 A CA -0.697 51.214 52.037 -0.211 0.000 0.683 330 A CB 0.586 19.607 19.000 0.034 0.000 1.281 330 A HN 0.002 nan 8.150 nan 0.000 0.416 331 L N 0.236 121.305 121.223 -0.257 0.000 1.976 331 L HA 0.194 4.534 4.340 0.000 0.000 0.209 331 L C 0.260 176.772 176.870 -0.596 0.000 1.071 331 L CA 2.032 56.608 54.840 -0.440 0.000 0.746 331 L CB -0.570 41.163 42.059 -0.544 0.000 0.890 331 L HN 0.544 nan 8.230 nan 0.000 0.432 332 F N -0.164 119.403 119.950 -0.637 0.000 2.334 332 F HA 0.273 4.800 4.527 0.000 0.000 0.367 332 F C 0.558 176.217 175.800 -0.234 0.000 1.115 332 F CA -0.171 57.523 58.000 -0.511 0.000 1.116 332 F CB 0.487 39.046 39.000 -0.736 0.000 1.230 332 F HN 0.295 nan 8.300 nan 0.000 0.484 333 H N -0.062 118.942 119.070 -0.111 0.000 2.885 333 H HA 0.441 4.997 4.556 0.000 0.000 0.254 333 H C 1.117 176.385 175.328 -0.100 0.000 1.185 333 H CA -0.265 55.764 56.048 -0.032 0.000 1.029 333 H CB 0.577 30.263 29.762 -0.127 0.000 1.743 333 H HN 0.711 nan 8.280 nan 0.000 0.632 334 G N 0.421 108.965 108.800 -0.426 0.000 2.136 334 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 334 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 334 G C 0.646 174.820 174.900 -1.210 0.000 0.989 334 G CA -0.070 44.647 45.100 -0.638 0.000 0.682 334 G HN 0.902 nan 8.290 nan 0.000 0.522 335 G N -1.152 106.929 108.800 -1.198 0.000 2.527 335 G HA2 0.473 4.433 3.960 0.000 0.000 0.248 335 G HA3 0.473 4.433 3.960 0.000 0.000 0.248 335 G C 0.819 175.197 174.900 -0.871 0.000 1.231 335 G CA -0.229 44.188 45.100 -1.138 0.000 0.838 335 G HN 0.214 nan 8.290 nan 0.000 0.570 336 F N 1.247 120.838 119.950 -0.598 0.000 2.333 336 F HA 0.034 4.561 4.527 0.000 0.000 0.300 336 F C 2.395 178.080 175.800 -0.191 0.000 1.083 336 F CA 0.369 58.237 58.000 -0.220 0.000 1.395 336 F CB -0.042 38.572 39.000 -0.643 0.000 1.056 336 F HN 0.504 nan 8.300 nan 0.000 0.529 337 G N 0.397 109.121 108.800 -0.128 0.000 2.432 337 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 337 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 337 G C 0.865 175.792 174.900 0.046 0.000 1.291 337 G CA -0.520 44.510 45.100 -0.116 0.000 0.863 337 G HN 0.234 nan 8.290 nan 0.000 0.560 338 L N 1.198 122.468 121.223 0.079 0.000 2.141 338 L HA -0.013 4.327 4.340 0.000 0.000 0.209 338 L C 0.620 177.503 176.870 0.023 0.000 1.094 338 L CA 0.625 55.517 54.840 0.087 0.000 0.763 338 L CB -0.373 41.742 42.059 0.094 0.000 0.908 338 L HN 0.188 nan 8.230 nan 0.000 0.437 339 V N 0.110 119.959 119.914 -0.108 0.000 2.409 339 V HA 0.537 4.657 4.120 0.000 0.000 0.291 339 V C 0.353 176.300 176.094 -0.244 0.000 1.020 339 V CA -0.908 61.219 62.300 -0.288 0.000 0.848 339 V CB 1.336 32.882 31.823 -0.461 0.000 0.990 339 V HN 0.148 nan 8.190 nan 0.000 0.430 340 A N 5.109 127.805 122.820 -0.207 0.000 2.332 340 A HA 0.663 4.983 4.320 0.000 0.000 0.258 340 A C 0.145 177.671 177.584 -0.097 0.000 1.087 340 A CA -0.468 51.468 52.037 -0.168 0.000 0.802 340 A CB 0.205 19.037 19.000 -0.280 0.000 1.042 340 A HN 0.846 nan 8.150 nan 0.000 0.489 341 L N 1.882 123.094 121.223 -0.018 0.000 2.573 341 L HA -0.016 4.324 4.340 0.000 0.000 0.290 341 L C 0.817 177.715 176.870 0.046 0.000 1.247 341 L CA 0.696 55.543 54.840 0.012 0.000 0.876 341 L CB -0.190 41.794 42.059 -0.125 0.000 1.123 341 L HN 0.975 nan 8.230 nan 0.000 0.505 342 H N 0.804 119.913 119.070 0.064 0.000 3.257 342 H HA -0.164 4.392 4.556 0.000 0.000 0.222 342 H C 0.906 176.211 175.328 -0.039 0.000 1.143 342 H CA 0.578 56.635 56.048 0.015 0.000 1.152 342 H CB -1.322 28.419 29.762 -0.034 0.000 1.188 342 H HN 0.818 nan 8.280 nan 0.000 0.315 343 S N -1.198 114.460 115.700 -0.069 0.000 3.672 343 S HA -0.206 4.264 4.470 0.000 0.000 0.319 343 S C 0.533 174.944 174.600 -0.316 0.000 1.151 343 S CA 0.848 58.817 58.200 -0.385 0.000 0.911 343 S CB -1.362 61.738 63.200 -0.167 0.000 0.939 343 S HN 0.447 nan 8.310 nan 0.000 0.524 344 I N 3.220 123.647 120.570 -0.238 0.000 2.352 344 I HA 0.254 4.424 4.170 0.000 0.000 0.290 344 I C -1.698 174.270 176.117 -0.249 0.000 1.036 344 I CA -2.074 59.134 61.300 -0.153 0.000 1.336 344 I CB 0.808 38.796 38.000 -0.019 0.000 1.407 344 I HN -0.054 nan 8.210 nan 0.000 0.497 345 P HA 0.149 nan 4.420 nan 0.000 0.276 345 P C -0.972 176.224 177.300 -0.173 0.000 1.230 345 P CA -0.381 62.381 63.100 -0.563 0.000 0.776 345 P CB 0.770 31.898 31.700 -0.954 0.000 0.888 346 K N 3.968 124.323 120.400 -0.074 0.000 2.098 346 K HA 0.227 4.547 4.320 0.000 0.000 0.244 346 K C -1.709 174.943 176.600 0.087 0.000 1.014 346 K CA -1.716 54.606 56.287 0.059 0.000 0.917 346 K CB -0.204 32.339 32.500 0.072 0.000 1.072 346 K HN 0.170 nan 8.250 nan 0.000 0.477 347 P HA -0.168 nan 4.420 nan 0.000 0.216 347 P C 0.869 178.254 177.300 0.141 0.000 1.150 347 P CA 1.498 64.728 63.100 0.217 0.000 0.843 347 P CB 0.153 31.933 31.700 0.133 0.000 0.787 348 T N -1.197 113.407 114.554 0.084 0.000 2.788 348 T HA -0.164 4.186 4.350 0.000 0.000 0.268 348 T C 1.415 176.177 174.700 0.103 0.000 1.044 348 T CA 0.898 63.031 62.100 0.055 0.000 1.139 348 T CB -1.071 67.812 68.868 0.025 0.000 0.867 348 T HN 0.069 nan 8.240 nan 0.000 0.454 349 F N 2.179 122.074 119.950 -0.092 0.000 2.087 349 F HA -0.290 4.237 4.527 0.000 0.000 0.299 349 F C 2.491 178.201 175.800 -0.151 0.000 1.100 349 F CA 1.704 59.620 58.000 -0.140 0.000 1.226 349 F CB -0.309 38.513 39.000 -0.297 0.000 0.983 349 F HN 0.284 nan 8.300 nan 0.000 0.479 350 H N -0.051 119.048 119.070 0.049 0.000 2.421 350 H HA -0.048 4.508 4.556 0.000 0.000 0.298 350 H C 2.433 177.352 175.328 -0.682 0.000 1.087 350 H CA 1.121 56.936 56.048 -0.388 0.000 1.330 350 H CB -1.021 28.442 29.762 -0.497 0.000 1.388 350 H HN 0.442 nan 8.280 nan 0.000 0.526 351 A N 1.086 123.762 122.820 -0.240 0.000 1.892 351 A HA -0.206 4.114 4.320 0.000 0.000 0.218 351 A C 2.265 179.792 177.584 -0.094 0.000 1.188 351 A CA 1.672 53.617 52.037 -0.152 0.000 0.631 351 A CB -1.154 17.727 19.000 -0.198 0.000 0.822 351 A HN 0.245 nan 8.150 nan 0.000 0.447 352 F N 0.243 120.107 119.950 -0.144 0.000 2.146 352 F HA -0.116 4.411 4.527 0.000 0.000 0.298 352 F C 2.817 178.634 175.800 0.029 0.000 1.096 352 F CA 1.844 59.829 58.000 -0.024 0.000 1.275 352 F CB -0.756 38.186 39.000 -0.097 0.000 1.008 352 F HN 0.142 nan 8.300 nan 0.000 0.480 353 T N 0.273 114.826 114.554 -0.002 0.000 2.708 353 T HA -0.189 4.161 4.350 0.000 0.000 0.266 353 T C 1.942 176.822 174.700 0.300 0.000 1.037 353 T CA 1.398 63.531 62.100 0.055 0.000 1.146 353 T CB -0.695 68.151 68.868 -0.036 0.000 0.865 353 T HN 0.191 nan 8.240 nan 0.000 0.435 354 F N 0.023 120.033 119.950 0.100 0.000 2.102 354 F HA -0.082 4.445 4.527 0.000 0.000 0.298 354 F C 2.154 177.920 175.800 -0.056 0.000 1.105 354 F CA 0.643 58.663 58.000 0.034 0.000 1.239 354 F CB -0.475 38.550 39.000 0.041 0.000 0.991 354 F HN 0.104 nan 8.300 nan 0.000 0.474 355 F N 0.607 120.519 119.950 -0.064 0.000 2.216 355 F HA -0.210 4.317 4.527 0.000 0.000 0.300 355 F C 2.125 177.826 175.800 -0.165 0.000 1.085 355 F CA 1.344 59.098 58.000 -0.410 0.000 1.326 355 F CB -0.886 37.448 39.000 -1.111 0.000 1.027 355 F HN 0.013 nan 8.300 nan 0.000 0.497 356 N N -0.127 118.779 118.700 0.343 0.000 2.550 356 N HA -0.076 4.664 4.740 0.000 0.000 0.186 356 N C 1.578 177.252 175.510 0.274 0.000 1.110 356 N CA 0.560 53.910 53.050 0.499 0.000 0.912 356 N CB 0.037 38.753 38.487 0.382 0.000 0.968 356 N HN 0.248 nan 8.380 nan 0.000 0.448 357 A N 0.312 123.232 122.820 0.167 0.000 2.267 357 A HA 0.230 4.550 4.320 0.000 0.000 0.213 357 A C 0.773 178.385 177.584 0.047 0.000 1.192 357 A CA -0.314 51.778 52.037 0.092 0.000 0.851 357 A CB 0.147 19.176 19.000 0.047 0.000 0.881 357 A HN 0.157 nan 8.150 nan 0.000 0.494 358 L N 0.559 121.804 121.223 0.036 0.000 2.456 358 L HA 0.322 4.662 4.340 0.000 0.000 0.272 358 L C 1.276 178.216 176.870 0.117 0.000 1.189 358 L CA -0.332 54.508 54.840 -0.001 0.000 0.846 358 L CB 0.539 42.538 42.059 -0.100 0.000 1.111 358 L HN 0.339 nan 8.230 nan 0.000 0.475 359 G N 0.809 109.657 108.800 0.080 0.000 2.616 359 G HA2 0.089 4.049 3.960 0.000 0.000 0.268 359 G HA3 0.089 4.049 3.960 0.000 0.000 0.268 359 G C 0.180 175.193 174.900 0.189 0.000 1.213 359 G CA -0.378 44.792 45.100 0.116 0.000 0.926 359 G HN 0.694 nan 8.290 nan 0.000 0.523 360 D N -1.004 119.495 120.400 0.164 0.000 2.183 360 D HA -0.015 4.625 4.640 0.000 0.000 0.205 360 D C 1.022 177.419 176.300 0.163 0.000 0.962 360 D CA 0.609 54.717 54.000 0.180 0.000 0.849 360 D CB 0.178 41.052 40.800 0.123 0.000 0.978 360 D HN 0.562 nan 8.370 nan 0.000 0.488 361 E N 0.973 121.241 120.200 0.114 0.000 2.257 361 E HA 0.116 4.466 4.350 0.000 0.000 0.278 361 E C -0.764 175.888 176.600 0.087 0.000 1.049 361 E CA -0.516 55.938 56.400 0.090 0.000 0.876 361 E CB 0.527 30.264 29.700 0.062 0.000 1.035 361 E HN -0.111 nan 8.360 nan 0.000 0.419 362 L N 6.479 127.758 121.223 0.093 0.000 2.260 362 L HA 0.162 4.502 4.340 0.000 0.000 0.289 362 L C 0.240 177.140 176.870 0.050 0.000 1.057 362 L CA 0.258 55.140 54.840 0.070 0.000 0.811 362 L CB 0.782 42.896 42.059 0.093 0.000 1.184 362 L HN 0.794 nan 8.230 nan 0.000 0.429 363 L N 5.297 126.547 121.223 0.045 0.000 2.168 363 L HA 0.145 4.485 4.340 0.000 0.000 0.203 363 L C -0.393 176.559 176.870 0.138 0.000 1.078 363 L CA 0.330 55.212 54.840 0.070 0.000 0.780 363 L CB -0.118 41.974 42.059 0.054 0.000 0.939 363 L HN 0.622 nan 8.230 nan 0.000 0.451 364 Y N -0.339 119.938 120.300 -0.039 0.000 2.465 364 Y HA 0.489 5.039 4.550 0.000 0.000 0.323 364 Y C -1.149 174.717 175.900 -0.056 0.000 1.191 364 Y CA -1.236 56.838 58.100 -0.044 0.000 1.082 364 Y CB 1.135 39.562 38.460 -0.056 0.000 1.334 364 Y HN -0.133 nan 8.280 nan 0.000 0.449 365 R N 4.480 124.459 120.500 -0.868 0.000 2.522 365 R HA 0.432 4.773 4.340 0.000 0.000 0.283 365 R C -1.826 174.026 176.300 -0.746 0.000 1.074 365 R CA -0.437 55.303 56.100 -0.601 0.000 0.925 365 R CB 1.336 31.487 30.300 -0.247 0.000 1.205 365 R HN 0.898 nan 8.270 nan 0.000 0.436 366 D N 1.727 121.835 120.400 -0.486 0.000 2.846 366 D HA 0.239 4.879 4.640 0.000 0.000 0.273 366 D C 0.804 177.050 176.300 -0.090 0.000 1.145 366 D CA -0.475 53.379 54.000 -0.244 0.000 1.091 366 D CB 0.101 40.812 40.800 -0.147 0.000 1.364 366 D HN 0.433 nan 8.370 nan 0.000 0.613 367 G N -1.402 107.374 108.800 -0.041 0.000 2.848 367 G HA2 0.014 3.974 3.960 0.000 0.000 0.208 367 G HA3 0.014 3.974 3.960 0.000 0.000 0.208 367 G C 0.631 175.546 174.900 0.026 0.000 1.152 367 G CA 0.189 45.325 45.100 0.061 0.000 0.789 367 G HN 0.477 nan 8.290 nan 0.000 0.531 368 E N -1.078 118.900 120.200 -0.371 0.000 2.676 368 E HA 0.283 4.633 4.350 0.000 0.000 0.225 368 E C 0.394 175.988 176.600 -1.675 0.000 0.944 368 E CA -0.185 55.586 56.400 -1.049 0.000 1.156 368 E CB 0.570 29.939 29.700 -0.553 0.000 1.117 368 E HN 0.535 nan 8.360 nan 0.000 0.523 369 M N -0.619 118.302 119.600 -1.131 0.000 2.643 369 M HA 0.503 4.983 4.480 0.000 0.000 0.276 369 M C -2.078 174.085 176.300 -0.228 0.000 1.200 369 M CA -0.936 53.916 55.300 -0.747 0.000 0.863 369 M CB 2.240 34.621 32.600 -0.364 0.000 1.711 369 M HN -0.031 nan 8.290 nan 0.000 0.492 370 I N 2.437 122.950 120.570 -0.095 0.000 2.569 370 I HA 0.743 4.913 4.170 0.000 0.000 0.290 370 I C -1.895 174.119 176.117 -0.172 0.000 1.088 370 I CA -0.807 60.411 61.300 -0.137 0.000 1.047 370 I CB 2.117 39.971 38.000 -0.244 0.000 1.237 370 I HN 0.662 nan 8.210 nan 0.000 0.421 371 V N 5.704 125.555 119.914 -0.104 0.000 2.487 371 V HA 0.666 4.786 4.120 0.000 0.000 0.298 371 V C -0.100 175.955 176.094 -0.065 0.000 1.028 371 V CA -0.353 61.905 62.300 -0.070 0.000 0.860 371 V CB 1.786 33.621 31.823 0.021 0.000 0.991 371 V HN 0.835 nan 8.190 nan 0.000 0.427 372 T N 1.893 116.400 114.554 -0.077 0.000 2.896 372 T HA 0.727 5.077 4.350 0.000 0.000 0.297 372 T C -0.732 173.958 174.700 -0.016 0.000 1.108 372 T CA -0.917 61.161 62.100 -0.036 0.000 1.004 372 T CB 2.447 71.290 68.868 -0.041 0.000 1.159 372 T HN 0.615 nan 8.240 nan 0.000 0.499 373 R N 0.431 120.938 120.500 0.012 0.000 2.604 373 R HA 0.694 5.034 4.340 0.000 0.000 0.287 373 R C -0.439 175.879 176.300 0.031 0.000 0.970 373 R CA -0.853 55.256 56.100 0.015 0.000 0.946 373 R CB 1.199 31.510 30.300 0.019 0.000 1.127 373 R HN 0.718 nan 8.270 nan 0.000 0.473 374 R N 1.622 122.138 120.500 0.028 0.000 2.875 374 R HA 0.295 4.635 4.340 0.000 0.000 0.251 374 R C 0.836 177.157 176.300 0.035 0.000 1.123 374 R CA -0.859 55.264 56.100 0.039 0.000 1.064 374 R CB 0.758 31.080 30.300 0.037 0.000 1.205 374 R HN 0.481 nan 8.270 nan 0.000 0.503 375 K N 0.937 121.360 120.400 0.038 0.000 2.107 375 K HA -0.228 4.092 4.320 0.000 0.000 0.211 375 K C 1.148 177.763 176.600 0.026 0.000 1.049 375 K CA 2.293 58.599 56.287 0.032 0.000 0.927 375 K CB -0.135 32.385 32.500 0.033 0.000 0.714 375 K HN 0.677 nan 8.250 nan 0.000 0.452 376 D N -1.685 118.730 120.400 0.025 0.000 2.363 376 D HA -0.002 4.638 4.640 0.000 0.000 0.226 376 D C 1.108 177.419 176.300 0.018 0.000 1.020 376 D CA 0.968 54.980 54.000 0.020 0.000 0.892 376 D CB 0.101 40.913 40.800 0.021 0.000 0.900 376 D HN 0.345 nan 8.370 nan 0.000 0.531 377 G N 0.094 108.905 108.800 0.018 0.000 2.175 377 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 377 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 377 G C 0.428 175.334 174.900 0.010 0.000 0.982 377 G CA 0.393 45.501 45.100 0.013 0.000 0.641 377 G HN 0.823 nan 8.290 nan 0.000 0.527 378 S N 0.443 116.150 115.700 0.011 0.000 2.593 378 S HA 0.676 5.146 4.470 0.000 0.000 0.269 378 S C 0.313 174.909 174.600 -0.007 0.000 1.334 378 S CA -0.469 57.733 58.200 0.005 0.000 1.015 378 S CB 1.448 64.655 63.200 0.012 0.000 0.912 378 S HN 0.500 nan 8.310 nan 0.000 0.541 379 I N 1.526 122.082 120.570 -0.023 0.000 2.354 379 I HA 0.536 4.706 4.170 0.000 0.000 0.292 379 I C 0.338 176.419 176.117 -0.059 0.000 0.989 379 I CA -0.909 60.368 61.300 -0.038 0.000 1.188 379 I CB 0.607 38.579 38.000 -0.047 0.000 1.342 379 I HN 0.912 nan 8.210 nan 0.000 0.457 380 A N 5.534 128.313 122.820 -0.068 0.000 2.318 380 A HA 0.903 5.223 4.320 0.000 0.000 0.317 380 A C -0.383 177.113 177.584 -0.146 0.000 1.159 380 A CA -0.482 51.492 52.037 -0.105 0.000 0.799 380 A CB 1.200 20.146 19.000 -0.090 0.000 1.194 380 A HN 0.832 nan 8.150 nan 0.000 0.479 381 A N 1.973 124.689 122.820 -0.174 0.000 2.386 381 A HA 0.720 5.040 4.320 0.000 0.000 0.311 381 A C -0.980 176.467 177.584 -0.228 0.000 1.068 381 A CA -0.473 51.449 52.037 -0.192 0.000 0.743 381 A CB 1.477 20.390 19.000 -0.146 0.000 1.258 381 A HN 1.140 nan 8.150 nan 0.000 0.429 382 V N 2.830 122.593 119.914 -0.252 0.000 2.448 382 V HA 0.538 4.658 4.120 0.000 0.000 0.295 382 V C -0.829 175.288 176.094 0.038 0.000 1.025 382 V CA -0.345 61.864 62.300 -0.152 0.000 0.859 382 V CB 0.999 32.600 31.823 -0.370 0.000 0.988 382 V HN 0.730 nan 8.190 nan 0.000 0.431 383 L N 4.944 126.205 121.223 0.063 0.000 2.342 383 L HA 0.811 5.151 4.340 0.000 0.000 0.271 383 L C -0.678 176.311 176.870 0.198 0.000 1.008 383 L CA -0.150 54.648 54.840 -0.071 0.000 0.818 383 L CB 1.851 43.825 42.059 -0.142 0.000 1.296 383 L HN 0.853 nan 8.230 nan 0.000 0.427 384 W N 0.809 122.126 121.300 0.028 0.000 3.107 384 W HA 0.590 5.250 4.660 0.000 0.000 0.331 384 W C -0.954 175.588 176.519 0.037 0.000 1.204 384 W CA -0.811 56.567 57.345 0.054 0.000 1.184 384 W CB 1.259 30.764 29.460 0.076 0.000 1.421 384 W HN 0.509 nan 8.180 nan 0.000 0.544 385 N N 3.101 121.931 118.700 0.216 0.000 2.790 385 N HA 0.218 4.958 4.740 0.000 0.000 0.256 385 N C -1.658 173.958 175.510 0.177 0.000 1.409 385 N CA -0.555 52.562 53.050 0.111 0.000 0.799 385 N CB 0.644 39.166 38.487 0.059 0.000 1.170 385 N HN 0.655 nan 8.380 nan 0.000 0.507 386 L N 3.604 124.971 121.223 0.240 0.000 2.433 386 L HA 0.302 4.642 4.340 0.000 0.000 0.275 386 L C -1.150 175.797 176.870 0.128 0.000 1.128 386 L CA 0.151 55.110 54.840 0.199 0.000 0.875 386 L CB 0.826 43.008 42.059 0.206 0.000 1.171 386 L HN 0.108 nan 8.230 nan 0.000 0.463 387 V N 7.412 127.394 119.914 0.113 0.000 2.376 387 V HA 0.262 4.382 4.120 0.000 0.000 0.287 387 V C 0.850 176.998 176.094 0.089 0.000 1.015 387 V CA -0.288 62.063 62.300 0.085 0.000 0.834 387 V CB 1.245 33.108 31.823 0.067 0.000 1.001 387 V HN 0.914 nan 8.190 nan 0.000 0.428 388 M N 1.876 121.528 119.600 0.087 0.000 2.541 388 M HA 0.141 4.621 4.480 0.000 0.000 0.252 388 M C 0.953 177.289 176.300 0.059 0.000 1.125 388 M CA 0.520 55.874 55.300 0.090 0.000 1.091 388 M CB 0.242 32.908 32.600 0.110 0.000 1.420 388 M HN 0.759 nan 8.290 nan 0.000 0.486 389 E N 1.642 121.870 120.200 0.046 0.000 2.314 389 E HA 0.297 4.647 4.350 0.000 0.000 0.262 389 E C -0.744 175.873 176.600 0.028 0.000 1.093 389 E CA -0.390 56.029 56.400 0.030 0.000 0.908 389 E CB 1.090 30.803 29.700 0.023 0.000 1.091 389 E HN 0.156 nan 8.360 nan 0.000 0.425 390 K N -0.149 120.261 120.400 0.017 0.000 2.120 390 K HA 0.528 4.848 4.320 0.000 0.000 0.245 390 K C 0.271 176.880 176.600 0.015 0.000 1.024 390 K CA 0.187 56.483 56.287 0.015 0.000 0.906 390 K CB 0.450 32.952 32.500 0.004 0.000 1.051 390 K HN 0.839 nan 8.250 nan 0.000 0.491 391 G N 0.902 109.711 108.800 0.014 0.000 2.525 391 G HA2 -0.107 3.853 3.960 0.000 0.000 0.685 391 G HA3 -0.107 3.853 3.960 0.000 0.000 0.685 391 G C -1.249 173.660 174.900 0.014 0.000 1.285 391 G CA -0.897 44.210 45.100 0.011 0.000 0.849 391 G HN 0.524 nan 8.290 nan 0.000 0.653 392 E N -0.351 119.854 120.200 0.009 0.000 2.280 392 E HA 0.627 4.977 4.350 0.000 0.000 0.261 392 E C 1.295 177.900 176.600 0.009 0.000 1.088 392 E CA 0.622 57.026 56.400 0.008 0.000 0.915 392 E CB 1.359 31.059 29.700 0.000 0.000 1.141 392 E HN 1.998 nan 8.360 nan 0.000 0.433 393 G N 0.820 109.626 108.800 0.009 0.000 2.609 393 G HA2 -0.357 3.603 3.960 0.000 0.000 0.288 393 G HA3 -0.357 3.603 3.960 0.000 0.000 0.288 393 G C 0.089 174.999 174.900 0.016 0.000 1.211 393 G CA -0.105 45.001 45.100 0.010 0.000 0.963 393 G HN 0.712 nan 8.290 nan 0.000 0.541 394 L N 0.339 121.570 121.223 0.014 0.000 3.795 394 L HA -0.136 4.204 4.340 0.000 0.000 0.489 394 L C 1.240 178.121 176.870 0.018 0.000 1.259 394 L CA 0.834 55.683 54.840 0.016 0.000 0.765 394 L CB -2.063 40.009 42.059 0.022 0.000 1.519 394 L HN 1.346 nan 8.230 nan 0.000 0.842 395 T N -2.557 112.004 114.554 0.012 0.000 2.909 395 T HA 0.463 4.813 4.350 0.000 0.000 0.289 395 T C 0.028 174.729 174.700 0.002 0.000 1.005 395 T CA -0.910 61.196 62.100 0.011 0.000 1.084 395 T CB 2.409 71.283 68.868 0.010 0.000 0.975 395 T HN 0.249 nan 8.240 nan 0.000 0.509 396 K N 2.161 122.560 120.400 -0.003 0.000 2.339 396 K HA 0.206 4.526 4.320 0.000 0.000 0.264 396 K C -0.342 176.242 176.600 -0.027 0.000 0.986 396 K CA -0.425 55.851 56.287 -0.019 0.000 0.866 396 K CB 1.072 33.553 32.500 -0.031 0.000 1.103 396 K HN 0.699 nan 8.250 nan 0.000 0.441 397 E N 2.608 122.791 120.200 -0.029 0.000 2.289 397 E HA 0.206 4.556 4.350 0.000 0.000 0.278 397 E C -0.930 175.641 176.600 -0.049 0.000 1.032 397 E CA -0.414 55.966 56.400 -0.034 0.000 0.854 397 E CB 1.626 31.310 29.700 -0.027 0.000 1.046 397 E HN 0.221 nan 8.360 nan 0.000 0.409 398 V N 4.425 124.305 119.914 -0.057 0.000 2.577 398 V HA 0.189 4.309 4.120 0.000 0.000 0.303 398 V C -0.508 175.543 176.094 -0.071 0.000 1.042 398 V CA -0.909 61.345 62.300 -0.075 0.000 0.872 398 V CB 1.854 33.618 31.823 -0.097 0.000 0.998 398 V HN 0.559 nan 8.190 nan 0.000 0.423 399 Q N 4.448 124.203 119.800 -0.075 0.000 2.348 399 Q HA 0.565 4.905 4.340 0.000 0.000 0.265 399 Q C -1.464 174.483 176.000 -0.089 0.000 0.998 399 Q CA -0.816 54.948 55.803 -0.065 0.000 0.831 399 Q CB 2.735 31.442 28.738 -0.051 0.000 1.251 399 Q HN 0.444 nan 8.270 nan 0.000 0.456 400 L N 2.520 123.693 121.223 -0.084 0.000 2.295 400 L HA 0.400 4.740 4.340 0.000 0.000 0.285 400 L C -0.438 176.392 176.870 -0.067 0.000 1.035 400 L CA -0.580 54.197 54.840 -0.105 0.000 0.806 400 L CB 1.938 43.933 42.059 -0.108 0.000 1.214 400 L HN 0.344 nan 8.230 nan 0.000 0.426 401 V N 5.778 125.643 119.914 -0.082 0.000 2.350 401 V HA 0.494 4.614 4.120 0.000 0.000 0.285 401 V C -0.021 176.038 176.094 -0.059 0.000 1.014 401 V CA -0.422 61.852 62.300 -0.043 0.000 0.831 401 V CB 1.294 33.089 31.823 -0.047 0.000 1.000 401 V HN 0.507 nan 8.190 nan 0.000 0.433 402 I N 7.517 128.063 120.570 -0.041 0.000 2.474 402 I HA 0.489 4.660 4.170 0.000 0.000 0.294 402 I C -2.465 173.635 176.117 -0.028 0.000 1.005 402 I CA -2.145 59.127 61.300 -0.046 0.000 1.113 402 I CB 3.207 41.173 38.000 -0.056 0.000 1.289 402 I HN 0.405 nan 8.210 nan 0.000 0.436 403 P HA 0.322 nan 4.420 nan 0.000 0.297 403 P C -1.226 176.066 177.300 -0.013 0.000 1.319 403 P CA -0.406 62.685 63.100 -0.015 0.000 0.810 403 P CB 1.372 33.064 31.700 -0.013 0.000 0.947 404 V N 0.351 120.259 119.914 -0.010 0.000 2.752 404 V HA 0.388 4.508 4.120 0.000 0.000 0.302 404 V C 0.801 176.893 176.094 -0.004 0.000 1.133 404 V CA -0.615 61.680 62.300 -0.008 0.000 0.919 404 V CB 1.226 33.042 31.823 -0.012 0.000 1.026 404 V HN 0.488 nan 8.190 nan 0.000 0.429 405 S N 0.521 116.220 115.700 -0.001 0.000 2.631 405 S HA 0.110 4.580 4.470 0.000 0.000 0.217 405 S C 0.753 175.354 174.600 0.001 0.000 0.958 405 S CA 0.480 58.680 58.200 0.000 0.000 0.920 405 S CB -0.355 62.846 63.200 0.001 0.000 0.776 405 S HN 0.862 nan 8.310 nan 0.000 0.517 406 E N 1.306 121.506 120.200 0.000 0.000 2.526 406 E HA 0.039 4.389 4.350 0.000 0.000 0.198 406 E C 0.960 177.562 176.600 0.003 0.000 1.091 406 E CA 0.373 56.775 56.400 0.002 0.000 0.880 406 E CB -0.224 29.478 29.700 0.004 0.000 0.873 406 E HN 0.523 nan 8.360 nan 0.000 0.527 407 S N -1.324 114.377 115.700 0.001 0.000 1.476 407 S HA -0.294 4.176 4.470 0.000 0.000 0.242 407 S C 0.084 174.683 174.600 -0.001 0.000 0.711 407 S CA 1.157 59.357 58.200 0.001 0.000 1.268 407 S CB -1.164 62.037 63.200 0.002 0.000 1.523 407 S HN 0.568 nan 8.310 nan 0.000 0.510 408 A N -0.049 122.772 122.820 0.002 0.000 2.602 408 A HA 0.811 5.131 4.320 0.000 0.000 0.290 408 A C -1.050 176.543 177.584 0.015 0.000 1.114 408 A CA 0.248 52.286 52.037 0.002 0.000 0.683 408 A CB 2.020 21.023 19.000 0.005 0.000 1.281 408 A HN 1.203 nan 8.150 nan 0.000 0.416 409 V N 0.302 120.228 119.914 0.021 0.000 2.925 409 V HA 0.670 4.790 4.120 0.000 0.000 0.311 409 V C -1.770 174.384 176.094 0.100 0.000 1.104 409 V CA -0.493 61.830 62.300 0.039 0.000 0.954 409 V CB 2.029 33.846 31.823 -0.010 0.000 1.022 409 V HN 0.979 nan 8.190 nan 0.000 0.427 410 F N 6.222 126.143 119.950 -0.048 0.000 2.411 410 F HA 0.679 5.206 4.527 0.000 0.000 0.352 410 F C -0.333 175.431 175.800 -0.060 0.000 1.123 410 F CA -0.707 57.262 58.000 -0.052 0.000 1.044 410 F CB 0.984 39.957 39.000 -0.044 0.000 1.135 410 F HN 0.316 nan 8.300 nan 0.000 0.461 411 I N 6.585 126.794 120.570 -0.603 0.000 2.339 411 I HA 0.308 4.478 4.170 0.000 0.000 0.290 411 I C -0.559 175.099 176.117 -0.765 0.000 0.994 411 I CA -0.706 60.283 61.300 -0.517 0.000 1.191 411 I CB 1.471 39.280 38.000 -0.318 0.000 1.343 411 I HN 0.493 nan 8.210 nan 0.000 0.458 412 K N 7.436 127.492 120.400 -0.574 0.000 2.339 412 K HA 0.476 4.796 4.320 0.000 0.000 0.264 412 K C -0.741 175.680 176.600 -0.299 0.000 0.986 412 K CA -0.714 55.312 56.287 -0.436 0.000 0.866 412 K CB 1.270 33.605 32.500 -0.275 0.000 1.103 412 K HN 0.554 nan 8.250 nan 0.000 0.441 413 R N 3.544 123.879 120.500 -0.276 0.000 2.514 413 R HA 0.249 4.589 4.340 0.000 0.000 0.301 413 R C -1.085 175.070 176.300 -0.243 0.000 0.962 413 R CA -0.462 55.489 56.100 -0.249 0.000 0.882 413 R CB 1.392 31.571 30.300 -0.201 0.000 1.143 413 R HN 0.633 nan 8.270 nan 0.000 0.452 414 Q N 4.192 123.813 119.800 -0.298 0.000 2.321 414 Q HA 0.389 4.729 4.340 0.000 0.000 0.270 414 Q C -1.052 174.860 176.000 -0.145 0.000 1.032 414 Q CA -0.865 54.795 55.803 -0.238 0.000 0.784 414 Q CB 2.499 31.059 28.738 -0.296 0.000 1.264 414 Q HN 0.636 nan 8.270 nan 0.000 0.448 415 I N 0.379 121.001 120.570 0.086 0.000 2.509 415 I HA 0.715 4.885 4.170 0.000 0.000 0.293 415 I C -0.997 175.294 176.117 0.291 0.000 1.020 415 I CA -0.942 60.485 61.300 0.212 0.000 1.088 415 I CB 1.855 39.956 38.000 0.169 0.000 1.267 415 I HN 0.319 nan 8.210 nan 0.000 0.430 416 V N 4.268 124.373 119.914 0.318 0.000 2.487 416 V HA 0.827 4.948 4.120 0.000 0.000 0.298 416 V C -0.871 175.350 176.094 0.212 0.000 1.028 416 V CA -0.096 62.326 62.300 0.203 0.000 0.860 416 V CB 0.869 32.738 31.823 0.076 0.000 0.991 416 V HN 1.157 nan 8.190 nan 0.000 0.427 417 N N 2.504 121.317 118.700 0.190 0.000 3.522 417 N HA 0.368 5.108 4.740 0.000 0.000 0.328 417 N C 0.462 176.042 175.510 0.115 0.000 1.623 417 N CA -0.494 52.648 53.050 0.153 0.000 0.812 417 N CB 0.445 39.023 38.487 0.151 0.000 2.008 417 N HN 0.335 nan 8.380 nan 0.000 0.601 418 E N -0.580 119.671 120.200 0.085 0.000 2.268 418 E HA -0.112 4.238 4.350 0.000 0.000 0.195 418 E C 0.831 177.425 176.600 -0.011 0.000 0.995 418 E CA 1.261 57.700 56.400 0.066 0.000 0.836 418 E CB 0.010 29.744 29.700 0.058 0.000 0.763 418 E HN 0.553 nan 8.360 nan 0.000 0.491 419 Q N -1.092 118.650 119.800 -0.097 0.000 2.287 419 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 419 Q C -0.117 175.653 176.000 -0.385 0.000 0.946 419 Q CA 0.649 56.258 55.803 -0.323 0.000 0.868 419 Q CB 0.431 28.847 28.738 -0.536 0.000 0.967 419 Q HN 0.198 nan 8.270 nan 0.000 0.516 420 Y N -1.379 118.934 120.300 0.021 0.000 2.420 420 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 420 Y C 1.142 177.080 175.900 0.064 0.000 1.094 420 Y CA -0.496 57.627 58.100 0.037 0.000 1.126 420 Y CB 1.981 40.462 38.460 0.034 0.000 1.217 420 Y HN 0.244 nan 8.280 nan 0.000 0.462 421 G N 1.949 110.888 108.800 0.232 0.000 2.153 421 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 421 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 421 G C -0.271 174.741 174.900 0.186 0.000 0.994 421 G CA 0.253 45.432 45.100 0.131 0.000 0.698 421 G HN 0.758 nan 8.290 nan 0.000 0.521 422 N N -0.353 118.443 118.700 0.160 0.000 2.623 422 N HA 0.598 5.338 4.740 0.000 0.000 0.256 422 N C 1.313 176.888 175.510 0.108 0.000 1.045 422 N CA 0.183 53.316 53.050 0.138 0.000 0.863 422 N CB 0.515 39.079 38.487 0.128 0.000 1.182 422 N HN 0.273 nan 8.380 nan 0.000 0.523 423 A N 2.841 125.718 122.820 0.095 0.000 2.014 423 A HA -0.102 4.218 4.320 0.000 0.000 0.218 423 A C 1.759 179.325 177.584 -0.031 0.000 1.163 423 A CA 0.437 52.542 52.037 0.114 0.000 0.652 423 A CB -0.610 18.567 19.000 0.295 0.000 0.808 423 A HN 0.901 nan 8.150 nan 0.000 0.449 424 W N 1.193 122.135 121.300 -0.595 0.000 2.335 424 W HA -0.231 4.429 4.660 0.000 0.000 0.311 424 W C 2.373 178.881 176.519 -0.018 0.000 1.213 424 W CA 2.204 59.202 57.345 -0.577 0.000 1.274 424 W CB -0.278 28.840 29.460 -0.569 0.000 1.148 424 W HN 0.312 nan 8.180 nan 0.000 0.498 425 R N 0.097 120.575 120.500 -0.037 0.000 2.091 425 R HA -0.189 4.151 4.340 0.000 0.000 0.238 425 R C 1.781 177.995 176.300 -0.142 0.000 1.136 425 R CA 2.455 58.443 56.100 -0.187 0.000 0.959 425 R CB -0.806 29.459 30.300 -0.057 0.000 0.856 425 R HN 0.242 nan 8.270 nan 0.000 0.437 426 V N -0.234 119.670 119.914 -0.017 0.000 2.453 426 V HA -0.185 3.935 4.120 0.000 0.000 0.247 426 V C 1.949 178.085 176.094 0.070 0.000 1.048 426 V CA 1.527 63.837 62.300 0.017 0.000 1.049 426 V CB -0.766 31.096 31.823 0.066 0.000 0.672 426 V HN 0.550 nan 8.190 nan 0.000 0.457 427 W N 1.825 123.101 121.300 -0.040 0.000 2.342 427 W HA -0.238 4.423 4.660 0.000 0.000 0.297 427 W C 2.238 178.716 176.519 -0.069 0.000 1.213 427 W CA 1.921 59.282 57.345 0.026 0.000 1.251 427 W CB -0.128 29.468 29.460 0.227 0.000 1.136 427 W HN 0.096 nan 8.180 nan 0.000 0.526 428 K N 0.054 120.237 120.400 -0.362 0.000 2.057 428 K HA -0.205 4.115 4.320 0.000 0.000 0.206 428 K C 2.173 178.548 176.600 -0.376 0.000 1.050 428 K CA 2.068 58.006 56.287 -0.581 0.000 0.935 428 K CB -0.485 31.690 32.500 -0.542 0.000 0.715 428 K HN 0.282 nan 8.250 nan 0.000 0.439 429 Q N -0.001 119.654 119.800 -0.241 0.000 2.181 429 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 429 Q C 1.757 177.669 176.000 -0.146 0.000 0.980 429 Q CA 1.334 57.038 55.803 -0.165 0.000 0.862 429 Q CB -0.093 28.580 28.738 -0.108 0.000 0.905 429 Q HN 0.355 nan 8.270 nan 0.000 0.429 430 M N -0.893 118.619 119.600 -0.147 0.000 2.686 430 M HA 0.046 4.526 4.480 0.000 0.000 0.246 430 M C 0.682 176.875 176.300 -0.179 0.000 1.096 430 M CA 0.808 56.036 55.300 -0.120 0.000 1.076 430 M CB 0.412 32.981 32.600 -0.052 0.000 1.504 430 M HN 0.405 nan 8.290 nan 0.000 0.524 431 G N 1.316 109.953 108.800 -0.271 0.000 2.140 431 G HA2 -0.255 3.705 3.960 0.000 0.000 0.211 431 G HA3 -0.255 3.705 3.960 0.000 0.000 0.211 431 G C 0.027 174.688 174.900 -0.399 0.000 1.013 431 G CA -0.235 44.703 45.100 -0.271 0.000 0.705 431 G HN 0.501 nan 8.290 nan 0.000 0.508 432 R N -1.687 118.358 120.500 -0.757 0.000 3.188 432 R HA -0.159 4.181 4.340 0.000 0.000 0.247 432 R C -2.094 173.939 176.300 -0.445 0.000 0.918 432 R CA 0.811 56.151 56.100 -1.267 0.000 0.629 432 R CB -1.562 28.126 30.300 -1.021 0.000 1.087 432 R HN 0.528 nan 8.270 nan 0.000 0.462 433 P HA -0.053 nan 4.420 nan 0.000 0.266 433 P C 0.334 177.744 177.300 0.183 0.000 1.215 433 P CA 0.306 63.438 63.100 0.053 0.000 0.763 433 P CB 0.568 32.323 31.700 0.091 0.000 0.806 434 R N 2.078 122.507 120.500 -0.118 0.000 2.081 434 R HA -0.034 4.306 4.340 0.000 0.000 0.235 434 R C 0.257 176.141 176.300 -0.692 0.000 1.131 434 R CA 1.417 57.180 56.100 -0.561 0.000 0.960 434 R CB -0.194 29.350 30.300 -1.260 0.000 0.856 434 R HN 0.446 nan 8.270 nan 0.000 0.436 435 F N 1.319 121.342 119.950 0.122 0.000 2.622 435 F HA 0.329 4.856 4.527 0.000 0.000 0.338 435 F C -2.031 173.812 175.800 0.073 0.000 1.334 435 F CA -3.231 54.818 58.000 0.081 0.000 1.179 435 F CB 0.415 39.447 39.000 0.054 0.000 1.471 435 F HN -0.124 nan 8.300 nan 0.000 0.576 436 P HA 0.197 nan 4.420 nan 0.000 0.272 436 P C 0.209 177.544 177.300 0.058 0.000 1.230 436 P CA -0.147 63.011 63.100 0.097 0.000 0.788 436 P CB 1.105 32.845 31.700 0.066 0.000 0.949 437 S N 1.481 117.207 115.700 0.043 0.000 2.596 437 S HA 0.113 4.583 4.470 0.000 0.000 0.260 437 S C 1.401 175.993 174.600 -0.013 0.000 1.336 437 S CA -0.584 57.633 58.200 0.029 0.000 0.993 437 S CB 0.615 63.833 63.200 0.030 0.000 0.923 437 S HN 0.377 nan 8.310 nan 0.000 0.567 438 R N 0.826 121.326 120.500 0.001 0.000 2.096 438 R HA -0.138 4.202 4.340 0.000 0.000 0.235 438 R C 2.286 178.575 176.300 -0.019 0.000 1.127 438 R CA 1.740 57.833 56.100 -0.012 0.000 0.968 438 R CB -0.745 29.567 30.300 0.020 0.000 0.861 438 R HN 0.710 nan 8.270 nan 0.000 0.440 439 Q N 0.683 120.482 119.800 -0.001 0.000 2.083 439 Q HA 0.007 4.347 4.340 0.000 0.000 0.198 439 Q C 2.172 178.176 176.000 0.007 0.000 0.969 439 Q CA 1.644 57.452 55.803 0.008 0.000 0.838 439 Q CB -0.215 28.532 28.738 0.015 0.000 0.900 439 Q HN 0.386 nan 8.270 nan 0.000 0.436 440 A N 0.002 122.825 122.820 0.006 0.000 1.969 440 A HA -0.104 4.216 4.320 0.000 0.000 0.218 440 A C 2.275 179.863 177.584 0.007 0.000 1.169 440 A CA 1.101 53.150 52.037 0.021 0.000 0.635 440 A CB -0.614 18.409 19.000 0.038 0.000 0.810 440 A HN 0.226 nan 8.150 nan 0.000 0.445 441 V N 0.066 119.942 119.914 -0.062 0.000 2.307 441 V HA -0.180 3.940 4.120 0.000 0.000 0.245 441 V C 2.598 178.666 176.094 -0.044 0.000 1.045 441 V CA 2.111 64.333 62.300 -0.131 0.000 1.024 441 V CB -0.559 31.047 31.823 -0.361 0.000 0.651 441 V HN 0.483 nan 8.190 nan 0.000 0.449 442 E N -0.106 120.083 120.200 -0.018 0.000 2.110 442 E HA -0.168 4.182 4.350 0.000 0.000 0.193 442 E C 2.331 178.952 176.600 0.034 0.000 0.988 442 E CA 1.677 58.085 56.400 0.014 0.000 0.804 442 E CB -0.615 29.096 29.700 0.019 0.000 0.745 442 E HN 0.553 nan 8.360 nan 0.000 0.458 443 T N 1.478 116.055 114.554 0.038 0.000 2.708 443 T HA -0.078 4.272 4.350 0.000 0.000 0.266 443 T C 2.065 176.812 174.700 0.079 0.000 1.037 443 T CA 0.822 62.956 62.100 0.056 0.000 1.146 443 T CB -0.182 68.717 68.868 0.052 0.000 0.865 443 T HN 0.099 nan 8.240 nan 0.000 0.435 444 L N 0.475 121.753 121.223 0.091 0.000 2.083 444 L HA -0.050 4.290 4.340 0.000 0.000 0.209 444 L C 2.825 179.770 176.870 0.124 0.000 1.083 444 L CA 1.209 56.132 54.840 0.138 0.000 0.752 444 L CB -0.496 41.674 42.059 0.186 0.000 0.899 444 L HN 0.163 nan 8.230 nan 0.000 0.433 445 R N 0.073 120.621 120.500 0.080 0.000 2.083 445 R HA -0.233 4.107 4.340 0.000 0.000 0.237 445 R C 2.348 178.699 176.300 0.085 0.000 1.137 445 R CA 1.855 57.995 56.100 0.066 0.000 0.951 445 R CB -0.176 30.146 30.300 0.037 0.000 0.851 445 R HN 0.397 nan 8.270 nan 0.000 0.434 446 Q N -0.114 119.736 119.800 0.082 0.000 2.016 446 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 446 Q C 2.080 178.148 176.000 0.113 0.000 0.978 446 Q CA 1.675 57.532 55.803 0.089 0.000 0.833 446 Q CB 0.024 28.808 28.738 0.076 0.000 0.895 446 Q HN 0.263 nan 8.270 nan 0.000 0.427 447 V N 0.858 120.843 119.914 0.118 0.000 2.469 447 V HA -0.272 3.848 4.120 0.000 0.000 0.251 447 V C 2.098 178.289 176.094 0.161 0.000 1.064 447 V CA 1.784 64.166 62.300 0.137 0.000 1.066 447 V CB -0.633 31.263 31.823 0.121 0.000 0.667 447 V HN 0.506 nan 8.190 nan 0.000 0.461 448 A N -1.395 121.525 122.820 0.167 0.000 2.119 448 A HA -0.047 4.273 4.320 0.000 0.000 0.217 448 A C 1.261 179.004 177.584 0.264 0.000 1.153 448 A CA 0.522 52.689 52.037 0.216 0.000 0.692 448 A CB -0.220 18.892 19.000 0.186 0.000 0.799 448 A HN 0.537 nan 8.150 nan 0.000 0.458 449 Q N 0.343 120.258 119.800 0.191 0.000 2.352 449 Q HA 0.288 4.628 4.340 0.000 0.000 0.260 449 Q C -2.471 173.577 176.000 0.080 0.000 0.976 449 Q CA -2.220 53.687 55.803 0.173 0.000 0.881 449 Q CB -0.200 28.622 28.738 0.139 0.000 1.235 449 Q HN 0.205 nan 8.270 nan 0.000 0.419 450 P HA -0.023 nan 4.420 nan 0.000 0.269 450 P C -0.412 176.928 177.300 0.067 0.000 1.215 450 P CA 0.016 63.102 63.100 -0.023 0.000 0.780 450 P CB 0.421 32.160 31.700 0.065 0.000 0.898 451 H N 1.847 120.894 119.070 -0.039 0.000 2.767 451 H HA 0.229 4.785 4.556 0.000 0.000 0.316 451 H C -0.882 174.362 175.328 -0.141 0.000 1.059 451 H CA -0.222 55.715 56.048 -0.186 0.000 1.461 451 H CB 0.527 29.965 29.762 -0.541 0.000 1.475 451 H HN 0.054 nan 8.280 nan 0.000 0.531 452 V N 7.373 126.893 119.914 -0.657 0.000 2.435 452 V HA 0.320 4.440 4.120 0.000 0.000 0.290 452 V C 0.089 175.835 176.094 -0.580 0.000 1.030 452 V CA -0.603 61.420 62.300 -0.461 0.000 0.881 452 V CB 1.512 33.192 31.823 -0.239 0.000 0.983 452 V HN 0.764 nan 8.190 nan 0.000 0.445 453 M N 3.973 123.355 119.600 -0.363 0.000 2.464 453 M HA 0.664 5.144 4.480 0.000 0.000 0.308 453 M C -0.416 175.751 176.300 -0.223 0.000 1.127 453 M CA -0.316 54.832 55.300 -0.253 0.000 0.913 453 M CB 2.782 35.279 32.600 -0.171 0.000 1.689 453 M HN 0.835 nan 8.290 nan 0.000 0.445 454 T N -0.739 113.706 114.554 -0.182 0.000 2.906 454 T HA 0.871 5.221 4.350 0.000 0.000 0.295 454 T C -1.105 173.487 174.700 -0.179 0.000 1.061 454 T CA -0.896 61.051 62.100 -0.254 0.000 1.000 454 T CB 2.282 71.073 68.868 -0.129 0.000 1.103 454 T HN 0.815 nan 8.240 nan 0.000 0.486 455 E N 0.761 120.801 120.200 -0.267 0.000 2.407 455 E HA 0.408 4.758 4.350 0.000 0.000 0.279 455 E C -1.473 175.088 176.600 -0.065 0.000 1.012 455 E CA -1.076 55.255 56.400 -0.115 0.000 0.800 455 E CB 1.765 31.398 29.700 -0.112 0.000 1.276 455 E HN 0.689 nan 8.360 nan 0.000 0.452 456 Q N 1.734 121.558 119.800 0.040 0.000 2.271 456 Q HA 0.420 4.760 4.340 0.000 0.000 0.258 456 Q C -1.179 174.817 176.000 -0.007 0.000 0.936 456 Q CA -0.848 54.995 55.803 0.067 0.000 0.909 456 Q CB 1.402 30.194 28.738 0.090 0.000 1.253 456 Q HN 0.521 nan 8.270 nan 0.000 0.440 457 R N 2.592 123.075 120.500 -0.028 0.000 2.561 457 R HA 0.413 4.753 4.340 0.000 0.000 0.297 457 R C -1.340 174.929 176.300 -0.051 0.000 0.969 457 R CA -0.468 55.593 56.100 -0.064 0.000 0.879 457 R CB 1.264 31.495 30.300 -0.114 0.000 1.178 457 R HN 0.569 nan 8.270 nan 0.000 0.445 458 R N 2.294 122.764 120.500 -0.050 0.000 2.357 458 R HA 0.468 4.808 4.340 0.000 0.000 0.296 458 R C -0.533 175.740 176.300 -0.044 0.000 1.052 458 R CA -0.246 55.834 56.100 -0.033 0.000 0.988 458 R CB 1.584 31.873 30.300 -0.018 0.000 1.025 458 R HN 0.738 nan 8.270 nan 0.000 0.469 459 A N 2.770 125.574 122.820 -0.026 0.000 2.438 459 A HA 0.155 4.475 4.320 0.000 0.000 0.280 459 A C -0.304 177.284 177.584 0.007 0.000 1.160 459 A CA -0.121 51.907 52.037 -0.016 0.000 0.821 459 A CB 0.075 19.070 19.000 -0.009 0.000 1.101 459 A HN 0.681 nan 8.150 nan 0.000 0.515 460 T N 2.471 117.044 114.554 0.033 0.000 2.733 460 T HA 0.477 4.827 4.350 0.000 0.000 0.294 460 T C -0.449 174.283 174.700 0.052 0.000 0.956 460 T CA -0.104 62.031 62.100 0.057 0.000 0.987 460 T CB 0.586 69.522 68.868 0.114 0.000 0.920 460 T HN 0.698 nan 8.240 nan 0.000 0.470 461 D N 1.972 122.389 120.400 0.028 0.000 2.981 461 D HA -0.126 4.514 4.640 0.000 0.000 0.223 461 D C 1.267 177.575 176.300 0.014 0.000 1.151 461 D CA 1.685 55.695 54.000 0.017 0.000 0.827 461 D CB -1.564 39.243 40.800 0.012 0.000 1.101 461 D HN 1.202 nan 8.370 nan 0.000 0.426 462 G N -2.183 106.625 108.800 0.013 0.000 2.159 462 G HA2 -0.137 3.823 3.960 0.000 0.000 0.256 462 G HA3 -0.137 3.823 3.960 0.000 0.000 0.256 462 G C 0.190 175.095 174.900 0.009 0.000 0.977 462 G CA 0.174 45.278 45.100 0.008 0.000 0.652 462 G HN 0.995 nan 8.290 nan 0.000 0.531 463 V N 0.032 119.960 119.914 0.023 0.000 2.841 463 V HA 0.781 4.901 4.120 0.000 0.000 0.310 463 V C -0.808 175.315 176.094 0.048 0.000 1.090 463 V CA -1.034 61.285 62.300 0.032 0.000 0.930 463 V CB 2.001 33.848 31.823 0.040 0.000 1.014 463 V HN 0.299 nan 8.190 nan 0.000 0.425 464 I N 5.717 126.289 120.570 0.004 0.000 2.377 464 I HA 0.517 4.687 4.170 0.000 0.000 0.293 464 I C -0.513 175.577 176.117 -0.046 0.000 0.987 464 I CA -0.206 61.046 61.300 -0.080 0.000 1.185 464 I CB 1.444 39.381 38.000 -0.104 0.000 1.341 464 I HN 0.691 nan 8.210 nan 0.000 0.455 465 H N 7.093 126.132 119.070 -0.051 0.000 2.638 465 H HA 0.427 4.983 4.556 0.000 0.000 0.303 465 H C -1.084 174.208 175.328 -0.061 0.000 1.034 465 H CA -0.849 55.164 56.048 -0.058 0.000 1.225 465 H CB 0.847 30.578 29.762 -0.052 0.000 1.394 465 H HN 0.417 nan 8.280 nan 0.000 0.477 466 L N 3.363 124.556 121.223 -0.051 0.000 2.289 466 L HA 0.257 4.597 4.340 0.000 0.000 0.285 466 L C -0.054 176.791 176.870 -0.043 0.000 1.049 466 L CA -0.617 54.177 54.840 -0.077 0.000 0.804 466 L CB 1.301 43.302 42.059 -0.098 0.000 1.195 466 L HN 0.697 nan 8.230 nan 0.000 0.428 467 S N 4.934 120.611 115.700 -0.038 0.000 2.474 467 S HA 0.659 5.130 4.470 0.000 0.000 0.321 467 S C -0.649 173.925 174.600 -0.042 0.000 1.080 467 S CA -0.699 57.482 58.200 -0.031 0.000 1.106 467 S CB 1.112 64.306 63.200 -0.011 0.000 0.984 467 S HN 0.445 nan 8.310 nan 0.000 0.464 468 I N 3.044 123.585 120.570 -0.048 0.000 2.411 468 I HA 0.321 4.491 4.170 0.000 0.000 0.284 468 I C -0.816 175.280 176.117 -0.036 0.000 1.012 468 I CA -0.984 60.286 61.300 -0.049 0.000 1.119 468 I CB 1.849 39.809 38.000 -0.067 0.000 1.261 468 I HN 0.393 nan 8.210 nan 0.000 0.448 469 V N 7.048 126.950 119.914 -0.020 0.000 2.406 469 V HA 0.343 4.463 4.120 0.000 0.000 0.272 469 V C 0.256 176.353 176.094 0.006 0.000 1.043 469 V CA -0.445 61.851 62.300 -0.008 0.000 0.915 469 V CB 1.133 32.956 31.823 0.001 0.000 0.988 469 V HN 0.479 nan 8.190 nan 0.000 0.466 470 L N 4.981 126.207 121.223 0.006 0.000 2.295 470 L HA 0.501 4.841 4.340 0.000 0.000 0.285 470 L C 0.781 177.675 176.870 0.040 0.000 1.035 470 L CA -0.099 54.758 54.840 0.029 0.000 0.806 470 L CB 1.949 44.020 42.059 0.020 0.000 1.214 470 L HN 0.831 nan 8.230 nan 0.000 0.426 471 S N 2.677 118.413 115.700 0.060 0.000 2.661 471 S HA 0.230 4.700 4.470 0.000 0.000 0.265 471 S C -0.057 174.583 174.600 0.066 0.000 1.225 471 S CA -0.791 57.442 58.200 0.056 0.000 0.986 471 S CB 1.203 64.437 63.200 0.057 0.000 1.008 471 S HN 0.595 nan 8.310 nan 0.000 0.565 472 K N 0.774 121.209 120.400 0.059 0.000 2.484 472 K HA -0.064 4.256 4.320 0.000 0.000 0.280 472 K C -0.203 176.452 176.600 0.093 0.000 1.013 472 K CA 0.415 56.743 56.287 0.068 0.000 1.029 472 K CB -0.331 32.203 32.500 0.056 0.000 0.902 472 K HN 0.667 nan 8.250 nan 0.000 0.481 473 N N 1.845 120.612 118.700 0.111 0.000 2.693 473 N HA -0.230 4.510 4.740 0.000 0.000 0.249 473 N C -0.637 174.966 175.510 0.155 0.000 1.119 473 N CA 1.247 54.379 53.050 0.136 0.000 0.717 473 N CB -0.857 37.702 38.487 0.119 0.000 1.071 473 N HN 0.775 nan 8.380 nan 0.000 0.555 474 E N 0.380 120.675 120.200 0.159 0.000 2.354 474 E HA 0.382 4.732 4.350 0.000 0.000 0.269 474 E C -0.499 176.246 176.600 0.243 0.000 1.036 474 E CA -0.452 56.058 56.400 0.183 0.000 0.876 474 E CB 0.923 30.714 29.700 0.152 0.000 1.009 474 E HN 0.028 nan 8.360 nan 0.000 0.416 475 V N 3.282 123.365 119.914 0.283 0.000 2.680 475 V HA 0.536 4.657 4.120 0.000 0.000 0.309 475 V C -0.174 176.177 176.094 0.428 0.000 1.052 475 V CA -0.665 61.859 62.300 0.374 0.000 0.908 475 V CB 1.931 33.971 31.823 0.362 0.000 1.001 475 V HN 0.816 nan 8.190 nan 0.000 0.431 476 T N 4.361 119.113 114.554 0.329 0.000 2.982 476 T HA 0.497 4.847 4.350 0.000 0.000 0.321 476 T C -1.747 172.807 174.700 -0.243 0.000 1.229 476 T CA -0.385 61.750 62.100 0.058 0.000 1.044 476 T CB 1.388 70.267 68.868 0.018 0.000 1.184 476 T HN 0.608 nan 8.240 nan 0.000 0.477 477 L N 5.803 126.569 121.223 -0.761 0.000 2.309 477 L HA 0.703 5.043 4.340 0.000 0.000 0.282 477 L C -1.161 175.457 176.870 -0.420 0.000 1.036 477 L CA -0.948 53.489 54.840 -0.671 0.000 0.806 477 L CB 1.095 42.517 42.059 -1.061 0.000 1.220 477 L HN 0.725 nan 8.230 nan 0.000 0.429 478 I N 4.285 124.681 120.570 -0.290 0.000 2.439 478 I HA 0.265 4.435 4.170 0.000 0.000 0.283 478 I C -0.607 175.393 176.117 -0.194 0.000 1.023 478 I CA -0.413 60.748 61.300 -0.231 0.000 1.100 478 I CB 1.976 39.862 38.000 -0.189 0.000 1.238 478 I HN 0.568 nan 8.210 nan 0.000 0.445 479 E N 6.594 126.683 120.200 -0.184 0.000 2.216 479 E HA 0.589 4.939 4.350 0.000 0.000 0.279 479 E C -0.893 175.629 176.600 -0.132 0.000 0.997 479 E CA -0.506 55.817 56.400 -0.129 0.000 0.817 479 E CB 2.314 31.960 29.700 -0.089 0.000 1.096 479 E HN 0.426 nan 8.360 nan 0.000 0.393 480 I N 3.072 123.589 120.570 -0.088 0.000 2.420 480 I HA 0.196 4.366 4.170 0.000 0.000 0.282 480 I C -0.201 175.907 176.117 -0.015 0.000 1.019 480 I CA -0.246 61.012 61.300 -0.071 0.000 1.130 480 I CB 1.190 39.143 38.000 -0.078 0.000 1.262 480 I HN 0.402 nan 8.210 nan 0.000 0.454 481 E N 4.620 124.843 120.200 0.037 0.000 2.232 481 E HA 0.357 4.707 4.350 0.000 0.000 0.264 481 E C -0.840 175.801 176.600 0.068 0.000 0.973 481 E CA -0.984 55.457 56.400 0.069 0.000 0.849 481 E CB 1.866 31.642 29.700 0.127 0.000 1.198 481 E HN 0.452 nan 8.360 nan 0.000 0.407 482 Q N 1.154 120.982 119.800 0.046 0.000 2.313 482 Q HA 0.156 4.496 4.340 0.000 0.000 0.266 482 Q C -1.061 174.961 176.000 0.037 0.000 0.989 482 Q CA -0.292 55.532 55.803 0.034 0.000 0.890 482 Q CB 0.865 29.614 28.738 0.018 0.000 1.200 482 Q HN 0.240 nan 8.270 nan 0.000 0.396 483 V N 6.326 126.260 119.914 0.035 0.000 2.389 483 V HA 0.193 4.313 4.120 0.000 0.000 0.264 483 V C 0.088 176.183 176.094 0.002 0.000 1.049 483 V CA -0.200 62.108 62.300 0.014 0.000 0.932 483 V CB 0.706 32.542 31.823 0.022 0.000 1.011 483 V HN 0.742 nan 8.190 nan 0.000 0.475 484 R N 3.297 123.793 120.500 -0.007 0.000 2.419 484 R HA 0.189 4.529 4.340 0.000 0.000 0.305 484 R C -0.371 175.926 176.300 -0.005 0.000 1.242 484 R CA -0.562 55.536 56.100 -0.004 0.000 1.105 484 R CB 0.227 30.524 30.300 -0.005 0.000 1.116 484 R HN 0.605 nan 8.270 nan 0.000 0.523 485 D N 2.245 122.645 120.400 0.001 0.000 2.417 485 D HA -0.022 4.618 4.640 0.000 0.000 0.250 485 D C 0.408 176.727 176.300 0.032 0.000 1.166 485 D CA 0.349 54.353 54.000 0.006 0.000 0.881 485 D CB 0.836 41.638 40.800 0.003 0.000 1.164 485 D HN 0.438 nan 8.370 nan 0.000 0.467 486 E N 1.570 121.811 120.200 0.067 0.000 2.498 486 E HA 0.021 4.371 4.350 0.000 0.000 0.203 486 E C 1.253 178.007 176.600 0.258 0.000 1.013 486 E CA -0.024 56.456 56.400 0.134 0.000 0.927 486 E CB 0.471 30.265 29.700 0.158 0.000 1.012 486 E HN 0.422 nan 8.360 nan 0.000 0.482 487 T N 1.079 115.728 114.554 0.158 0.000 2.720 487 T HA -0.200 4.150 4.350 0.000 0.000 0.268 487 T C 2.160 176.984 174.700 0.206 0.000 1.037 487 T CA 1.879 64.053 62.100 0.125 0.000 1.144 487 T CB -0.214 68.641 68.868 -0.023 0.000 0.864 487 T HN 0.296 nan 8.240 nan 0.000 0.444 488 S N 1.556 117.327 115.700 0.120 0.000 2.442 488 S HA -0.140 4.331 4.470 0.000 0.000 0.236 488 S C 2.171 176.823 174.600 0.086 0.000 1.007 488 S CA 1.584 59.835 58.200 0.085 0.000 0.965 488 S CB -0.987 62.240 63.200 0.045 0.000 0.773 488 S HN 0.717 nan 8.310 nan 0.000 0.504 489 T N -2.024 112.584 114.554 0.090 0.000 3.035 489 T HA 0.008 4.358 4.350 0.000 0.000 0.268 489 T C 0.360 175.025 174.700 -0.060 0.000 1.109 489 T CA 0.216 62.305 62.100 -0.018 0.000 1.119 489 T CB -0.838 67.962 68.868 -0.113 0.000 0.900 489 T HN 0.472 nan 8.240 nan 0.000 0.503 490 Y N 2.738 123.027 120.300 -0.018 0.000 2.667 490 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 490 Y C 0.248 176.140 175.900 -0.014 0.000 1.303 490 Y CA -1.379 56.710 58.100 -0.018 0.000 1.769 490 Y CB -0.698 37.749 38.460 -0.022 0.000 1.804 490 Y HN -0.023 nan 8.280 nan 0.000 0.451 491 V N 1.590 121.553 119.914 0.081 0.000 2.485 491 V HA 0.269 4.390 4.120 0.000 0.000 0.287 491 V C 1.216 177.341 176.094 0.052 0.000 1.022 491 V CA 0.968 63.301 62.300 0.054 0.000 1.067 491 V CB 0.257 32.093 31.823 0.022 0.000 0.967 491 V HN 0.974 nan 8.190 nan 0.000 0.479 492 G N 3.805 112.632 108.800 0.046 0.000 2.176 492 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 492 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 492 G C 0.083 175.005 174.900 0.037 0.000 0.986 492 G CA 0.063 45.184 45.100 0.035 0.000 0.643 492 G HN 0.822 nan 8.290 nan 0.000 0.522 493 L N 1.124 122.379 121.223 0.053 0.000 2.525 493 L HA 0.533 4.873 4.340 0.000 0.000 0.278 493 L C -0.586 176.287 176.870 0.004 0.000 1.218 493 L CA 0.430 55.291 54.840 0.034 0.000 0.878 493 L CB 0.723 42.799 42.059 0.028 0.000 1.127 493 L HN 0.133 nan 8.230 nan 0.000 0.492 494 D N 2.957 123.355 120.400 -0.004 0.000 2.365 494 D HA 0.138 4.778 4.640 0.000 0.000 0.235 494 D C 0.064 176.360 176.300 -0.007 0.000 1.368 494 D CA -0.418 53.580 54.000 -0.004 0.000 1.001 494 D CB 1.171 41.976 40.800 0.009 0.000 1.364 494 D HN 0.557 nan 8.370 nan 0.000 0.577 495 D N 1.790 122.177 120.400 -0.023 0.000 2.265 495 D HA -0.065 4.575 4.640 0.000 0.000 0.208 495 D C 2.048 178.378 176.300 0.051 0.000 0.977 495 D CA 1.083 55.071 54.000 -0.020 0.000 0.871 495 D CB 0.076 40.844 40.800 -0.052 0.000 0.925 495 D HN 0.622 nan 8.370 nan 0.000 0.485 496 G N 0.436 109.265 108.800 0.047 0.000 2.535 496 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 496 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 496 G C 1.227 176.160 174.900 0.056 0.000 1.122 496 G CA 0.259 45.395 45.100 0.060 0.000 0.769 496 G HN 0.182 nan 8.290 nan 0.000 0.549 497 E N -0.086 120.141 120.200 0.046 0.000 2.465 497 E HA 0.154 4.504 4.350 0.000 0.000 0.191 497 E C 0.324 176.958 176.600 0.058 0.000 1.053 497 E CA -0.066 56.359 56.400 0.042 0.000 0.869 497 E CB 0.424 30.140 29.700 0.027 0.000 0.977 497 E HN 0.448 nan 8.360 nan 0.000 0.483 498 I N 1.534 122.161 120.570 0.096 0.000 2.336 498 I HA 0.072 4.242 4.170 0.000 0.000 0.292 498 I C 0.340 176.572 176.117 0.192 0.000 0.991 498 I CA -0.592 60.797 61.300 0.149 0.000 1.227 498 I CB 1.391 39.498 38.000 0.178 0.000 1.366 498 I HN -0.268 nan 8.210 nan 0.000 0.466 499 T N 4.649 119.277 114.554 0.122 0.000 2.658 499 T HA -0.090 4.260 4.350 0.000 0.000 0.252 499 T C 1.037 175.716 174.700 -0.036 0.000 1.021 499 T CA 1.204 63.334 62.100 0.050 0.000 1.169 499 T CB -0.038 68.851 68.868 0.036 0.000 1.015 499 T HN 1.103 nan 8.240 nan 0.000 0.489 500 S N 1.076 116.696 115.700 -0.133 0.000 2.261 500 S HA -0.206 4.264 4.470 0.000 0.000 0.247 500 S C 0.055 174.401 174.600 -0.423 0.000 1.195 500 S CA 0.735 58.741 58.200 -0.323 0.000 1.464 500 S CB -2.215 60.702 63.200 -0.472 0.000 1.835 500 S HN 0.724 nan 8.310 nan 0.000 0.598 501 Y N 1.982 122.279 120.300 -0.005 0.000 2.453 501 Y HA 0.807 5.357 4.550 0.000 0.000 0.326 501 Y C 1.181 177.076 175.900 -0.008 0.000 1.186 501 Y CA -0.199 57.897 58.100 -0.008 0.000 1.200 501 Y CB 1.757 40.211 38.460 -0.011 0.000 1.247 501 Y HN 0.285 nan 8.280 nan 0.000 0.482 502 S N 0.000 115.797 115.700 0.161 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.247 58.200 0.078 0.000 1.107 502 S CB 0.000 63.230 63.200 0.049 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517