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 2gix_1_B DATA FIRST_RESID 41 DATA SEQUENCE SHGRSRFVKK DGHCNVQFIN VGEKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRN DATA SEQUENCE ETLVFSHNAV IAMRDGKLCL MWRVGNLQKS HLVEAHVRAQ LLKSRITSEG DATA SEQUENCE EYIPLDQIDI NVGFDSGIDR IFLVSPITIV HEIDEDSPLY DLSKQDIDNA DATA SEQUENCE DFEIVVILEG MVEATAMTKQ CRSSYLANEI LWGHRYEPVL FEEKHYYKVD DATA SEQUENCE YSRFHKTYEV PNTPLCSARD LAEKK 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.646 174.600 0.077 0.000 1.055 41 S CA 0.000 58.222 58.200 0.036 0.000 1.107 41 S CB 0.000 63.208 63.200 0.013 0.000 0.593 42 H N 0.223 119.298 119.070 0.008 0.000 2.865 42 H HA 0.633 5.198 4.556 0.015 0.000 0.362 42 H C 0.650 176.024 175.328 0.076 0.000 1.114 42 H CA 0.205 56.271 56.048 0.030 0.000 1.208 42 H CB 1.373 31.155 29.762 0.033 0.000 1.727 42 H HN 0.428 nan 8.280 nan 0.000 0.534 43 G N 2.632 111.460 108.800 0.048 0.000 2.750 43 G HA2 -0.052 3.917 3.960 0.016 0.000 0.250 43 G HA3 -0.052 3.917 3.960 0.016 0.000 0.250 43 G C 0.794 175.884 174.900 0.316 0.000 1.230 43 G CA -0.272 44.946 45.100 0.198 0.000 0.883 43 G HN 0.832 nan 8.290 nan 0.000 0.573 44 R N -0.652 119.929 120.500 0.135 0.000 2.066 44 R HA -0.035 4.315 4.340 0.016 0.000 0.232 44 R C 1.555 177.941 176.300 0.144 0.000 1.131 44 R CA 1.254 57.411 56.100 0.094 0.000 0.955 44 R CB -0.451 29.834 30.300 -0.025 0.000 0.851 44 R HN 0.432 nan 8.270 nan 0.000 0.432 45 S N 0.135 115.899 115.700 0.106 0.000 2.601 45 S HA 0.155 4.634 4.470 0.016 0.000 0.271 45 S C -0.412 174.474 174.600 0.476 0.000 1.305 45 S CA -0.841 57.469 58.200 0.184 0.000 1.022 45 S CB 0.688 63.895 63.200 0.012 0.000 0.940 45 S HN 0.388 nan 8.310 nan 0.000 0.525 46 R N 2.484 123.228 120.500 0.407 0.000 2.543 46 R HA 0.172 4.521 4.340 0.016 0.000 0.277 46 R C 0.452 177.084 176.300 0.553 0.000 1.074 46 R CA -0.198 56.184 56.100 0.471 0.000 1.076 46 R CB 0.082 30.543 30.300 0.268 0.000 0.993 46 R HN 0.665 nan 8.270 nan 0.000 0.459 47 F N 2.446 122.593 119.950 0.327 0.000 2.234 47 F HA 0.117 4.654 4.527 0.017 0.000 0.296 47 F C 0.135 176.028 175.800 0.155 0.000 1.089 47 F CA 0.548 58.632 58.000 0.139 0.000 1.343 47 F CB 0.718 39.680 39.000 -0.063 0.000 1.040 47 F HN 0.211 nan 8.300 nan 0.000 0.498 48 V N 2.036 122.102 119.914 0.254 0.000 2.487 48 V HA 0.251 4.380 4.120 0.016 0.000 0.298 48 V C -0.245 175.937 176.094 0.147 0.000 1.028 48 V CA -1.299 61.089 62.300 0.147 0.000 0.860 48 V CB 1.691 33.659 31.823 0.241 0.000 0.991 48 V HN -0.084 nan 8.190 nan 0.000 0.427 49 K N 2.773 123.248 120.400 0.124 0.000 2.138 49 K HA 0.345 4.675 4.320 0.016 0.000 0.251 49 K C 0.808 177.472 176.600 0.107 0.000 1.015 49 K CA -0.755 55.613 56.287 0.135 0.000 0.917 49 K CB 0.766 33.367 32.500 0.168 0.000 1.021 49 K HN 0.391 nan 8.250 nan 0.000 0.485 50 K N 1.545 121.997 120.400 0.088 0.000 2.113 50 K HA -0.180 4.149 4.320 0.016 0.000 0.208 50 K C 1.216 177.852 176.600 0.059 0.000 1.047 50 K CA 1.805 58.131 56.287 0.064 0.000 0.928 50 K CB -0.291 32.239 32.500 0.050 0.000 0.716 50 K HN 0.705 nan 8.250 nan 0.000 0.446 51 D N -1.031 119.410 120.400 0.068 0.000 2.363 51 D HA -0.007 4.643 4.640 0.016 0.000 0.226 51 D C 1.151 177.499 176.300 0.080 0.000 1.020 51 D CA 0.950 54.988 54.000 0.063 0.000 0.892 51 D CB -0.003 40.829 40.800 0.054 0.000 0.900 51 D HN 0.279 nan 8.370 nan 0.000 0.531 52 G N -0.066 108.790 108.800 0.093 0.000 2.217 52 G HA2 -0.320 3.649 3.960 0.016 0.000 0.246 52 G HA3 -0.320 3.649 3.960 0.016 0.000 0.246 52 G C 0.177 175.144 174.900 0.111 0.000 0.990 52 G CA 0.261 45.418 45.100 0.095 0.000 0.627 52 G HN 0.778 nan 8.290 nan 0.000 0.522 53 H N 1.013 120.101 119.070 0.030 0.000 2.964 53 H HA 0.465 5.031 4.556 0.016 0.000 0.328 53 H C 0.781 176.111 175.328 0.004 0.000 1.030 53 H CA 0.361 56.414 56.048 0.009 0.000 1.445 53 H CB 0.144 29.906 29.762 -0.000 0.000 1.449 53 H HN 0.324 nan 8.280 nan 0.000 0.581 54 C N 5.597 124.552 119.300 -0.574 0.000 2.514 54 C HA 0.056 4.526 4.460 0.016 0.000 0.392 54 C C 1.124 175.700 174.990 -0.690 0.000 1.294 54 C CA -0.627 58.068 59.018 -0.537 0.000 1.957 54 C CB -0.716 26.756 27.740 -0.446 0.000 2.541 54 C HN 0.850 nan 8.230 nan 0.000 0.569 55 N N 2.112 120.586 118.700 -0.376 0.000 3.259 55 N HA 0.283 5.032 4.740 0.016 0.000 0.308 55 N C -0.865 174.660 175.510 0.025 0.000 1.334 55 N CA 0.173 53.186 53.050 -0.062 0.000 1.202 55 N CB -0.024 38.559 38.487 0.161 0.000 1.485 55 N HN 0.512 nan 8.380 nan 0.000 0.549 56 V N 1.105 120.966 119.914 -0.088 0.000 2.638 56 V HA 0.359 4.488 4.120 0.016 0.000 0.306 56 V C -0.313 175.803 176.094 0.036 0.000 1.052 56 V CA -0.973 61.314 62.300 -0.022 0.000 0.885 56 V CB 2.033 33.732 31.823 -0.207 0.000 0.999 56 V HN 0.310 nan 8.190 nan 0.000 0.424 57 Q N 3.425 123.268 119.800 0.071 0.000 2.322 57 Q HA 0.602 4.951 4.340 0.016 0.000 0.265 57 Q C -1.891 174.120 176.000 0.018 0.000 0.985 57 Q CA -0.530 55.316 55.803 0.072 0.000 0.849 57 Q CB 1.531 30.256 28.738 -0.021 0.000 1.274 57 Q HN 0.583 nan 8.270 nan 0.000 0.449 58 F N 4.752 124.762 119.950 0.099 0.000 2.411 58 F HA 0.439 4.976 4.527 0.015 0.000 0.350 58 F C 0.283 176.148 175.800 0.108 0.000 1.114 58 F CA -0.599 57.479 58.000 0.131 0.000 1.135 58 F CB 0.966 39.996 39.000 0.051 0.000 1.120 58 F HN 0.496 nan 8.300 nan 0.000 0.495 59 I N -0.144 120.587 120.570 0.267 0.000 2.892 59 I HA 0.557 4.736 4.170 0.016 0.000 0.306 59 I C -0.350 175.891 176.117 0.206 0.000 1.078 59 I CA -1.192 60.222 61.300 0.190 0.000 1.032 59 I CB 1.988 40.075 38.000 0.146 0.000 1.229 59 I HN 0.524 nan 8.210 nan 0.000 0.435 60 N N 1.526 120.312 118.700 0.142 0.000 2.740 60 N HA -0.157 4.592 4.740 0.016 0.000 0.248 60 N C 0.504 176.105 175.510 0.152 0.000 1.062 60 N CA 1.051 54.184 53.050 0.138 0.000 0.704 60 N CB -1.252 37.328 38.487 0.154 0.000 0.968 60 N HN 0.671 nan 8.380 nan 0.000 0.547 61 V N -0.777 119.183 119.914 0.076 0.000 3.041 61 V HA 0.178 4.308 4.120 0.016 0.000 0.260 61 V C 1.479 177.561 176.094 -0.020 0.000 1.105 61 V CA 1.960 64.236 62.300 -0.040 0.000 1.125 61 V CB -0.634 31.066 31.823 -0.205 0.000 0.730 61 V HN 0.889 nan 8.190 nan 0.000 0.479 62 G N 1.036 109.844 108.800 0.014 0.000 2.796 62 G HA2 -0.260 3.710 3.960 0.016 0.000 0.226 62 G HA3 -0.260 3.710 3.960 0.016 0.000 0.226 62 G C -0.128 174.768 174.900 -0.006 0.000 1.381 62 G CA 0.131 45.242 45.100 0.018 0.000 0.867 62 G HN 0.715 nan 8.290 nan 0.000 0.552 63 E N 0.672 120.873 120.200 0.002 0.000 2.365 63 E HA 0.488 4.847 4.350 0.016 0.000 0.188 63 E C 1.569 178.165 176.600 -0.007 0.000 1.102 63 E CA 1.039 57.435 56.400 -0.007 0.000 0.927 63 E CB -0.936 28.764 29.700 -0.001 0.000 1.073 63 E HN 1.137 nan 8.360 nan 0.000 0.467 190 N N 1.010 119.713 118.700 0.004 0.000 2.400 190 N HA 0.505 5.255 4.740 0.016 0.000 0.288 190 N C 0.664 176.151 175.510 -0.038 0.000 1.024 190 N CA 0.628 53.672 53.050 -0.009 0.000 0.894 190 N CB 1.508 40.000 38.487 0.008 0.000 1.173 190 N HN 1.148 nan 8.380 nan 0.000 0.487 191 E N -0.423 119.742 120.200 -0.058 0.000 2.511 191 E HA -0.019 4.341 4.350 0.016 0.000 0.196 191 E C 1.457 177.996 176.600 -0.102 0.000 1.066 191 E CA 1.369 57.709 56.400 -0.101 0.000 0.871 191 E CB -0.682 28.960 29.700 -0.098 0.000 0.863 191 E HN 0.696 nan 8.360 nan 0.000 0.520 192 T N 0.412 114.930 114.554 -0.060 0.000 3.081 192 T HA 0.139 4.499 4.350 0.016 0.000 0.255 192 T C 0.940 175.623 174.700 -0.028 0.000 1.113 192 T CA 0.095 62.170 62.100 -0.042 0.000 1.082 192 T CB -0.493 68.366 68.868 -0.015 0.000 0.939 192 T HN 0.456 nan 8.240 nan 0.000 0.506 193 L N 2.142 123.350 121.223 -0.025 0.000 2.706 193 L HA -0.016 4.333 4.340 0.016 0.000 0.282 193 L C 0.615 177.441 176.870 -0.074 0.000 1.219 193 L CA 0.600 55.438 54.840 -0.003 0.000 0.935 193 L CB 0.270 42.322 42.059 -0.011 0.000 1.204 193 L HN -0.072 nan 8.230 nan 0.000 0.491 194 V N 4.906 124.813 119.914 -0.010 0.000 3.193 194 V HA 0.275 4.405 4.120 0.016 0.000 0.237 194 V C 0.183 176.235 176.094 -0.071 0.000 1.447 194 V CA 0.072 62.279 62.300 -0.154 0.000 1.227 194 V CB 0.097 31.738 31.823 -0.304 0.000 1.040 194 V HN 0.598 nan 8.190 nan 0.000 0.458 195 F N 1.465 121.620 119.950 0.343 0.000 2.458 195 F HA 0.536 5.072 4.527 0.015 0.000 0.330 195 F C 0.975 177.164 175.800 0.648 0.000 1.082 195 F CA -0.715 57.557 58.000 0.455 0.000 0.995 195 F CB 1.533 40.704 39.000 0.285 0.000 1.170 195 F HN 0.004 nan 8.300 nan 0.000 0.478 196 S N 0.048 116.180 115.700 0.720 0.000 2.568 196 S HA -0.055 4.425 4.470 0.016 0.000 0.282 196 S C 0.907 176.008 174.600 0.835 0.000 1.338 196 S CA -0.317 58.260 58.200 0.628 0.000 1.045 196 S CB 0.503 63.818 63.200 0.192 0.000 0.873 196 S HN 0.846 nan 8.310 nan 0.000 0.516 197 H N 3.095 122.656 119.070 0.818 0.000 2.387 197 H HA 0.006 4.572 4.556 0.016 0.000 0.299 197 H C 0.143 175.765 175.328 0.491 0.000 1.099 197 H CA 1.970 58.288 56.048 0.449 0.000 1.315 197 H CB -0.048 29.797 29.762 0.138 0.000 1.380 197 H HN 0.764 nan 8.280 nan 0.000 0.513 198 N N -0.917 118.057 118.700 0.457 0.000 2.362 198 N HA 0.561 5.310 4.740 0.016 0.000 0.299 198 N C -1.331 174.185 175.510 0.011 0.000 1.170 198 N CA -0.214 52.963 53.050 0.211 0.000 0.825 198 N CB 2.133 40.685 38.487 0.108 0.000 1.299 198 N HN 0.333 nan 8.380 nan 0.000 0.502 199 A N 0.296 122.840 122.820 -0.460 0.000 2.269 199 A HA 0.800 5.130 4.320 0.016 0.000 0.327 199 A C -0.445 177.013 177.584 -0.210 0.000 1.112 199 A CA -0.545 51.233 52.037 -0.433 0.000 0.865 199 A CB 0.569 19.092 19.000 -0.794 0.000 1.227 199 A HN 0.531 nan 8.150 nan 0.000 0.498 200 V N -1.612 118.214 119.914 -0.147 0.000 3.040 200 V HA 0.800 4.929 4.120 0.016 0.000 0.312 200 V C -0.721 175.275 176.094 -0.164 0.000 1.115 200 V CA -0.767 61.406 62.300 -0.212 0.000 0.998 200 V CB 1.614 33.218 31.823 -0.365 0.000 1.042 200 V HN 0.725 nan 8.190 nan 0.000 0.433 201 I N 2.580 123.003 120.570 -0.245 0.000 2.406 201 I HA 0.889 5.068 4.170 0.016 0.000 0.290 201 I C 0.147 175.976 176.117 -0.480 0.000 0.999 201 I CA -0.403 60.660 61.300 -0.395 0.000 1.124 201 I CB 1.650 39.267 38.000 -0.639 0.000 1.289 201 I HN 1.162 nan 8.210 nan 0.000 0.441 202 A N 6.756 129.358 122.820 -0.364 0.000 2.599 202 A HA 0.753 5.082 4.320 0.016 0.000 0.290 202 A C -1.034 176.425 177.584 -0.209 0.000 1.101 202 A CA -0.753 51.110 52.037 -0.290 0.000 0.674 202 A CB 1.751 20.627 19.000 -0.207 0.000 1.277 202 A HN 0.484 nan 8.150 nan 0.000 0.419 203 M N 1.051 120.564 119.600 -0.144 0.000 2.200 203 M HA 0.392 4.882 4.480 0.016 0.000 0.355 203 M C 0.195 176.451 176.300 -0.074 0.000 1.283 203 M CA 0.492 55.739 55.300 -0.089 0.000 1.124 203 M CB 0.272 32.843 32.600 -0.048 0.000 1.625 203 M HN 0.700 nan 8.290 nan 0.000 0.463 204 R N 2.471 122.931 120.500 -0.067 0.000 2.510 204 R HA 0.179 4.528 4.340 0.016 0.000 0.294 204 R C -1.038 175.234 176.300 -0.046 0.000 1.056 204 R CA -0.240 55.826 56.100 -0.057 0.000 0.918 204 R CB 0.924 31.183 30.300 -0.068 0.000 1.187 204 R HN 0.775 nan 8.270 nan 0.000 0.437 205 D N 3.702 124.081 120.400 -0.036 0.000 2.697 205 D HA -0.190 4.459 4.640 0.016 0.000 0.235 205 D C 0.649 176.934 176.300 -0.024 0.000 1.167 205 D CA 1.893 55.876 54.000 -0.029 0.000 0.656 205 D CB -0.770 40.011 40.800 -0.032 0.000 1.025 205 D HN 1.108 nan 8.370 nan 0.000 0.419 206 G N -0.319 108.469 108.800 -0.020 0.000 2.166 206 G HA2 -0.376 3.594 3.960 0.016 0.000 0.260 206 G HA3 -0.376 3.594 3.960 0.016 0.000 0.260 206 G C 0.242 175.134 174.900 -0.012 0.000 0.986 206 G CA 1.037 46.130 45.100 -0.012 0.000 0.683 206 G HN 0.496 nan 8.290 nan 0.000 0.527 207 K N -0.725 119.660 120.400 -0.026 0.000 2.270 207 K HA 0.685 5.015 4.320 0.016 0.000 0.255 207 K C -0.279 176.292 176.600 -0.049 0.000 0.936 207 K CA -1.077 55.192 56.287 -0.030 0.000 0.809 207 K CB 2.208 34.683 32.500 -0.042 0.000 1.131 207 K HN 0.082 nan 8.250 nan 0.000 0.427 208 L N 3.124 124.321 121.223 -0.043 0.000 2.360 208 L HA 0.251 4.600 4.340 0.016 0.000 0.276 208 L C -1.189 175.617 176.870 -0.106 0.000 1.121 208 L CA 0.185 54.972 54.840 -0.089 0.000 0.845 208 L CB 0.212 42.233 42.059 -0.064 0.000 1.143 208 L HN 0.697 nan 8.230 nan 0.000 0.452 209 C N 4.981 124.198 119.300 -0.137 0.000 2.563 209 C HA 0.522 4.991 4.460 0.016 0.000 0.314 209 C C -0.260 174.684 174.990 -0.077 0.000 1.199 209 C CA -1.174 57.783 59.018 -0.101 0.000 1.564 209 C CB 1.347 29.030 27.740 -0.095 0.000 2.173 209 C HN 0.757 nan 8.230 nan 0.000 0.485 210 L N 3.997 125.251 121.223 0.052 0.000 2.276 210 L HA 0.699 5.048 4.340 0.016 0.000 0.286 210 L C -0.414 176.576 176.870 0.200 0.000 1.061 210 L CA 0.559 55.495 54.840 0.159 0.000 0.807 210 L CB 0.163 42.417 42.059 0.326 0.000 1.177 210 L HN 0.721 nan 8.230 nan 0.000 0.429 211 M N 5.022 124.728 119.600 0.175 0.000 2.572 211 M HA 0.581 5.070 4.480 0.016 0.000 0.299 211 M C -1.653 174.868 176.300 0.368 0.000 1.205 211 M CA -0.412 54.955 55.300 0.110 0.000 0.876 211 M CB 2.221 34.844 32.600 0.039 0.000 1.728 211 M HN 0.745 nan 8.290 nan 0.000 0.458 212 W N 0.091 121.451 121.300 0.099 0.000 3.137 212 W HA 0.748 5.417 4.660 0.014 0.000 0.324 212 W C -1.723 174.740 176.519 -0.093 0.000 1.253 212 W CA -0.972 56.416 57.345 0.071 0.000 1.183 212 W CB 0.861 30.356 29.460 0.058 0.000 1.424 212 W HN 0.716 nan 8.180 nan 0.000 0.566 213 R N 1.917 122.312 120.500 -0.174 0.000 2.532 213 R HA 0.808 5.158 4.340 0.016 0.000 0.295 213 R C -2.026 174.262 176.300 -0.019 0.000 0.968 213 R CA -0.748 55.073 56.100 -0.464 0.000 0.916 213 R CB 2.156 31.730 30.300 -1.210 0.000 1.124 213 R HN 0.730 nan 8.270 nan 0.000 0.463 214 V N 3.406 123.299 119.914 -0.035 0.000 2.709 214 V HA 0.739 4.869 4.120 0.016 0.000 0.308 214 V C -0.519 175.632 176.094 0.095 0.000 1.062 214 V CA -0.297 62.013 62.300 0.018 0.000 0.901 214 V CB 1.839 33.615 31.823 -0.078 0.000 1.003 214 V HN 0.995 nan 8.190 nan 0.000 0.425 215 G N 3.603 112.531 108.800 0.213 0.000 2.489 215 G HA2 0.366 4.336 3.960 0.016 0.000 0.327 215 G HA3 0.366 4.336 3.960 0.016 0.000 0.327 215 G C -0.536 174.389 174.900 0.041 0.000 1.189 215 G CA -0.739 44.504 45.100 0.239 0.000 0.962 215 G HN 0.669 nan 8.290 nan 0.000 0.486 216 N N -0.508 118.219 118.700 0.046 0.000 2.444 216 N HA 0.123 4.872 4.740 0.016 0.000 0.255 216 N C 0.330 175.776 175.510 -0.106 0.000 1.255 216 N CA -0.259 52.751 53.050 -0.066 0.000 0.933 216 N CB 0.741 39.189 38.487 -0.064 0.000 1.143 216 N HN 0.266 nan 8.380 nan 0.000 0.453 217 L N 2.833 123.978 121.223 -0.130 0.000 2.455 217 L HA -0.041 4.309 4.340 0.016 0.000 0.272 217 L C 1.755 178.532 176.870 -0.154 0.000 1.174 217 L CA 0.023 54.783 54.840 -0.133 0.000 0.869 217 L CB 0.499 42.496 42.059 -0.102 0.000 1.130 217 L HN 0.555 nan 8.230 nan 0.000 0.474 218 Q N 1.799 121.473 119.800 -0.211 0.000 2.124 218 Q HA -0.135 4.215 4.340 0.016 0.000 0.202 218 Q C 1.081 176.979 176.000 -0.170 0.000 0.977 218 Q CA 1.690 57.334 55.803 -0.266 0.000 0.850 218 Q CB 0.152 28.706 28.738 -0.308 0.000 0.901 218 Q HN 0.455 nan 8.270 nan 0.000 0.429 219 K N -1.274 119.055 120.400 -0.118 0.000 2.358 219 K HA 0.270 4.600 4.320 0.016 0.000 0.200 219 K C -0.249 176.325 176.600 -0.043 0.000 1.030 219 K CA 0.068 56.309 56.287 -0.077 0.000 1.097 219 K CB 1.153 33.610 32.500 -0.071 0.000 0.862 219 K HN -0.168 nan 8.250 nan 0.000 0.534 220 S N 0.855 116.533 115.700 -0.037 0.000 2.407 220 S HA 0.058 4.537 4.470 0.016 0.000 0.166 220 S C -1.067 173.530 174.600 -0.005 0.000 1.445 220 S CA -0.683 57.508 58.200 -0.016 0.000 1.260 220 S CB -0.060 63.121 63.200 -0.032 0.000 1.401 220 S HN 0.327 nan 8.310 nan 0.000 0.379 221 H N 2.294 121.328 119.070 -0.061 0.000 3.145 221 H HA 0.178 4.744 4.556 0.016 0.000 0.288 221 H C -0.409 174.908 175.328 -0.018 0.000 0.969 221 H CA 0.258 56.274 56.048 -0.054 0.000 1.444 221 H CB 0.108 29.841 29.762 -0.048 0.000 1.500 221 H HN 0.171 nan 8.280 nan 0.000 0.552 222 L N 7.061 127.994 121.223 -0.482 0.000 2.292 222 L HA 0.285 4.634 4.340 0.016 0.000 0.284 222 L C -0.277 176.423 176.870 -0.283 0.000 1.065 222 L CA -0.376 54.300 54.840 -0.273 0.000 0.806 222 L CB 1.047 42.995 42.059 -0.186 0.000 1.175 222 L HN 0.619 nan 8.230 nan 0.000 0.431 223 V N -0.008 119.860 119.914 -0.076 0.000 3.158 223 V HA 0.615 4.744 4.120 0.016 0.000 0.315 223 V C 0.222 176.355 176.094 0.065 0.000 1.148 223 V CA -0.965 61.354 62.300 0.032 0.000 1.042 223 V CB 1.528 33.413 31.823 0.104 0.000 1.101 223 V HN 0.798 nan 8.190 nan 0.000 0.448 224 E N -0.437 119.823 120.200 0.100 0.000 2.403 224 E HA -0.230 4.130 4.350 0.016 0.000 0.241 224 E C 0.425 177.136 176.600 0.184 0.000 1.201 224 E CA 0.598 57.071 56.400 0.122 0.000 0.721 224 E CB -1.204 28.558 29.700 0.103 0.000 1.245 224 E HN 1.286 nan 8.360 nan 0.000 0.392 225 A N 1.097 124.004 122.820 0.144 0.000 2.316 225 A HA 0.589 4.918 4.320 0.016 0.000 0.284 225 A C -0.074 177.625 177.584 0.191 0.000 1.115 225 A CA 0.117 52.214 52.037 0.100 0.000 0.812 225 A CB 0.395 19.401 19.000 0.010 0.000 1.064 225 A HN 0.460 nan 8.150 nan 0.000 0.489 226 H N -1.978 117.140 119.070 0.080 0.000 3.017 226 H HA 0.687 5.253 4.556 0.015 0.000 0.346 226 H C -0.917 174.494 175.328 0.138 0.000 1.286 226 H CA -0.716 55.396 56.048 0.106 0.000 1.120 226 H CB 1.016 30.848 29.762 0.117 0.000 1.860 226 H HN 0.811 nan 8.280 nan 0.000 0.542 227 V N -0.663 119.374 119.914 0.205 0.000 2.960 227 V HA 0.846 4.975 4.120 0.016 0.000 0.315 227 V C -0.257 176.001 176.094 0.274 0.000 1.087 227 V CA -0.996 61.436 62.300 0.220 0.000 0.982 227 V CB 1.966 33.955 31.823 0.278 0.000 1.039 227 V HN 0.975 nan 8.190 nan 0.000 0.437 228 R N 0.883 121.542 120.500 0.264 0.000 2.764 228 R HA 0.917 5.266 4.340 0.016 0.000 0.270 228 R C -1.188 175.230 176.300 0.196 0.000 1.014 228 R CA -0.364 55.865 56.100 0.216 0.000 0.904 228 R CB 2.425 32.804 30.300 0.131 0.000 1.236 228 R HN 1.225 nan 8.270 nan 0.000 0.466 229 A N 1.204 124.095 122.820 0.118 0.000 2.549 229 A HA 0.575 4.905 4.320 0.016 0.000 0.297 229 A C -1.661 175.878 177.584 -0.074 0.000 1.061 229 A CA -0.702 51.317 52.037 -0.029 0.000 0.690 229 A CB 2.150 21.111 19.000 -0.065 0.000 1.287 229 A HN 0.581 nan 8.150 nan 0.000 0.402 230 Q N 0.584 120.307 119.800 -0.128 0.000 2.331 230 Q HA 0.524 4.874 4.340 0.016 0.000 0.272 230 Q C -1.372 174.552 176.000 -0.126 0.000 1.062 230 Q CA -0.705 55.030 55.803 -0.113 0.000 0.806 230 Q CB 2.959 31.645 28.738 -0.088 0.000 1.312 230 Q HN 0.718 nan 8.270 nan 0.000 0.431 231 L N 3.221 124.367 121.223 -0.128 0.000 2.319 231 L HA 0.380 4.730 4.340 0.016 0.000 0.280 231 L C -1.348 175.482 176.870 -0.067 0.000 1.099 231 L CA -0.261 54.511 54.840 -0.114 0.000 0.828 231 L CB 0.409 42.345 42.059 -0.205 0.000 1.150 231 L HN 0.493 nan 8.230 nan 0.000 0.442 232 L N 6.554 127.765 121.223 -0.019 0.000 2.282 232 L HA 0.580 4.929 4.340 0.016 0.000 0.288 232 L C -0.451 176.437 176.870 0.030 0.000 1.033 232 L CA -0.626 54.209 54.840 -0.008 0.000 0.807 232 L CB 1.175 43.227 42.059 -0.012 0.000 1.209 232 L HN 0.681 nan 8.230 nan 0.000 0.423 233 K N 0.947 121.354 120.400 0.012 0.000 2.615 233 K HA 0.569 4.898 4.320 0.016 0.000 0.291 233 K C -0.933 175.674 176.600 0.012 0.000 1.017 233 K CA -0.895 55.414 56.287 0.036 0.000 0.882 233 K CB 1.490 34.022 32.500 0.053 0.000 1.522 233 K HN 0.429 nan 8.250 nan 0.000 0.412 234 S N 0.259 115.980 115.700 0.036 0.000 2.632 234 S HA 0.676 5.156 4.470 0.016 0.000 0.271 234 S C -0.276 174.348 174.600 0.040 0.000 1.260 234 S CA -0.728 57.489 58.200 0.028 0.000 1.010 234 S CB 0.687 63.967 63.200 0.132 0.000 0.965 234 S HN 0.899 nan 8.310 nan 0.000 0.534 235 R N -0.261 120.252 120.500 0.021 0.000 2.716 235 R HA 0.621 4.970 4.340 0.016 0.000 0.271 235 R C -1.884 174.453 176.300 0.062 0.000 1.028 235 R CA -1.029 55.096 56.100 0.043 0.000 0.883 235 R CB 0.730 31.037 30.300 0.011 0.000 1.250 235 R HN 0.491 nan 8.270 nan 0.000 0.465 236 I N 2.133 122.747 120.570 0.073 0.000 2.406 236 I HA 0.263 4.442 4.170 0.016 0.000 0.290 236 I C 0.804 176.947 176.117 0.043 0.000 0.999 236 I CA -0.571 60.778 61.300 0.082 0.000 1.124 236 I CB 1.468 39.520 38.000 0.086 0.000 1.289 236 I HN 0.908 nan 8.210 nan 0.000 0.441 237 T N 1.339 115.912 114.554 0.032 0.000 2.788 237 T HA 0.115 4.474 4.350 0.016 0.000 0.287 237 T C 1.392 176.105 174.700 0.022 0.000 1.007 237 T CA 0.041 62.153 62.100 0.019 0.000 1.005 237 T CB 0.792 69.666 68.868 0.011 0.000 1.012 237 T HN 0.673 nan 8.240 nan 0.000 0.530 238 S N -0.087 115.623 115.700 0.016 0.000 2.469 238 S HA -0.119 4.360 4.470 0.016 0.000 0.238 238 S C 1.288 175.897 174.600 0.016 0.000 0.998 238 S CA 0.935 59.144 58.200 0.015 0.000 0.957 238 S CB -0.660 62.547 63.200 0.012 0.000 0.764 238 S HN 0.806 nan 8.310 nan 0.000 0.514 239 E N 0.961 121.170 120.200 0.015 0.000 2.502 239 E HA 0.352 4.712 4.350 0.016 0.000 0.194 239 E C 1.354 177.966 176.600 0.021 0.000 1.062 239 E CA 0.519 56.928 56.400 0.015 0.000 0.867 239 E CB -0.289 29.418 29.700 0.012 0.000 0.888 239 E HN 0.658 nan 8.360 nan 0.000 0.510 240 G N 1.079 109.895 108.800 0.027 0.000 2.157 240 G HA2 -0.346 3.623 3.960 0.016 0.000 0.239 240 G HA3 -0.346 3.623 3.960 0.016 0.000 0.239 240 G C 0.034 174.967 174.900 0.054 0.000 0.982 240 G CA 0.130 45.252 45.100 0.037 0.000 0.650 240 G HN 0.343 nan 8.290 nan 0.000 0.527 241 E N 0.079 120.308 120.200 0.050 0.000 2.316 241 E HA 0.420 4.780 4.350 0.016 0.000 0.275 241 E C -0.324 176.337 176.600 0.101 0.000 1.029 241 E CA -0.950 55.487 56.400 0.062 0.000 0.871 241 E CB 0.268 29.984 29.700 0.026 0.000 1.022 241 E HN 0.347 nan 8.360 nan 0.000 0.418 242 Y N 5.774 126.074 120.300 -0.000 0.000 2.350 242 Y HA 0.330 4.889 4.550 0.015 0.000 0.340 242 Y C -0.849 175.050 175.900 -0.001 0.000 1.006 242 Y CA -0.740 57.360 58.100 -0.000 0.000 1.166 242 Y CB 0.418 38.878 38.460 -0.000 0.000 1.168 242 Y HN 0.403 nan 8.280 nan 0.000 0.502 243 I N 10.378 130.698 120.570 -0.417 0.000 2.330 243 I HA 0.241 4.420 4.170 0.016 0.000 0.286 243 I C -1.766 173.945 176.117 -0.677 0.000 1.025 243 I CA -2.064 58.961 61.300 -0.458 0.000 1.197 243 I CB 1.566 39.450 38.000 -0.193 0.000 1.358 243 I HN 0.572 nan 8.210 nan 0.000 0.467 244 P HA -0.104 nan 4.420 nan 0.000 0.217 244 P C -0.112 177.069 177.300 -0.197 0.000 1.150 244 P CA 0.967 63.751 63.100 -0.527 0.000 0.832 244 P CB 0.287 31.804 31.700 -0.305 0.000 0.787 245 L N -0.558 120.563 121.223 -0.170 0.000 2.504 245 L HA 0.473 4.822 4.340 0.016 0.000 0.265 245 L C -1.615 175.202 176.870 -0.087 0.000 0.975 245 L CA -0.934 53.850 54.840 -0.092 0.000 0.864 245 L CB 1.296 43.314 42.059 -0.068 0.000 1.212 245 L HN -0.350 nan 8.230 nan 0.000 0.416 246 D N 3.108 123.465 120.400 -0.070 0.000 2.193 246 D HA 0.396 5.045 4.640 0.016 0.000 0.244 246 D C -0.945 175.323 176.300 -0.053 0.000 1.064 246 D CA 0.162 54.125 54.000 -0.062 0.000 0.845 246 D CB 1.315 42.083 40.800 -0.053 0.000 1.148 246 D HN 0.586 nan 8.370 nan 0.000 0.464 247 Q N 3.413 123.180 119.800 -0.055 0.000 2.456 247 Q HA 0.354 4.703 4.340 0.016 0.000 0.252 247 Q C -0.613 175.350 176.000 -0.060 0.000 1.042 247 Q CA -0.727 55.041 55.803 -0.057 0.000 0.766 247 Q CB 1.649 30.353 28.738 -0.056 0.000 1.196 247 Q HN 0.389 nan 8.270 nan 0.000 0.504 248 I N 2.698 123.228 120.570 -0.067 0.000 2.312 248 I HA 0.196 4.375 4.170 0.016 0.000 0.290 248 I C 0.186 176.257 176.117 -0.076 0.000 1.008 248 I CA -0.553 60.706 61.300 -0.067 0.000 1.226 248 I CB 1.131 39.089 38.000 -0.070 0.000 1.371 248 I HN 0.466 nan 8.210 nan 0.000 0.468 249 D N 6.274 126.635 120.400 -0.065 0.000 2.424 249 D HA 0.155 4.805 4.640 0.016 0.000 0.244 249 D C 0.012 176.277 176.300 -0.058 0.000 1.134 249 D CA 0.043 54.007 54.000 -0.061 0.000 0.881 249 D CB 2.031 42.793 40.800 -0.063 0.000 1.191 249 D HN 0.111 nan 8.370 nan 0.000 0.445 250 I N 2.594 123.121 120.570 -0.072 0.000 2.354 250 I HA 0.033 4.213 4.170 0.016 0.000 0.292 250 I C 0.520 176.653 176.117 0.027 0.000 0.989 250 I CA -0.877 60.335 61.300 -0.147 0.000 1.188 250 I CB 0.707 38.523 38.000 -0.308 0.000 1.342 250 I HN 0.203 nan 8.210 nan 0.000 0.457 251 N N 6.209 125.019 118.700 0.182 0.000 2.438 251 N HA 0.051 4.800 4.740 0.016 0.000 0.267 251 N C 0.360 176.075 175.510 0.342 0.000 1.222 251 N CA 0.143 53.349 53.050 0.261 0.000 0.930 251 N CB 0.716 39.340 38.487 0.229 0.000 1.083 251 N HN 0.417 nan 8.380 nan 0.000 0.476 252 V N 1.052 121.116 119.914 0.250 0.000 3.070 252 V HA 0.581 4.711 4.120 0.016 0.000 0.345 252 V C 1.056 177.238 176.094 0.147 0.000 1.403 252 V CA 0.058 62.476 62.300 0.197 0.000 1.155 252 V CB -0.092 31.855 31.823 0.206 0.000 1.140 252 V HN 0.698 nan 8.190 nan 0.000 0.505 253 G N 0.151 109.045 108.800 0.157 0.000 2.154 253 G HA2 -0.304 3.665 3.960 0.016 0.000 0.186 253 G HA3 -0.304 3.665 3.960 0.016 0.000 0.186 253 G C 0.278 175.256 174.900 0.131 0.000 1.000 253 G CA 0.198 45.362 45.100 0.108 0.000 0.664 253 G HN 0.567 nan 8.290 nan 0.000 0.513 254 F N 1.849 121.833 119.950 0.056 0.000 2.085 254 F HA -0.155 4.381 4.527 0.014 0.000 0.299 254 F C 2.107 177.919 175.800 0.020 0.000 1.096 254 F CA 2.698 60.722 58.000 0.041 0.000 1.227 254 F CB 0.016 39.042 39.000 0.043 0.000 0.983 254 F HN 0.278 nan 8.300 nan 0.000 0.482 255 D N -0.824 119.595 120.400 0.032 0.000 2.219 255 D HA -0.120 4.529 4.640 0.016 0.000 0.205 255 D C 2.202 178.411 176.300 -0.151 0.000 0.970 255 D CA 1.617 55.565 54.000 -0.087 0.000 0.851 255 D CB -0.173 40.669 40.800 0.069 0.000 0.943 255 D HN 0.459 nan 8.370 nan 0.000 0.488 256 S N -1.277 114.363 115.700 -0.100 0.000 2.540 256 S HA 0.345 4.824 4.470 0.016 0.000 0.218 256 S C 1.601 176.136 174.600 -0.110 0.000 0.977 256 S CA 0.502 58.647 58.200 -0.091 0.000 0.918 256 S CB 1.146 64.319 63.200 -0.046 0.000 0.806 256 S HN 0.247 nan 8.310 nan 0.000 0.496 257 G N 2.444 111.157 108.800 -0.146 0.000 2.157 257 G HA2 -0.252 3.717 3.960 0.016 0.000 0.239 257 G HA3 -0.252 3.717 3.960 0.016 0.000 0.239 257 G C 0.535 175.412 174.900 -0.039 0.000 0.982 257 G CA 0.179 45.204 45.100 -0.125 0.000 0.650 257 G HN 1.013 nan 8.290 nan 0.000 0.527 258 I N -1.059 119.503 120.570 -0.013 0.000 3.684 258 I HA 0.202 4.381 4.170 0.016 0.000 0.304 258 I C 1.779 177.925 176.117 0.049 0.000 1.278 258 I CA 0.873 62.181 61.300 0.013 0.000 1.272 258 I CB -0.143 37.856 38.000 -0.001 0.000 1.029 258 I HN 0.109 nan 8.210 nan 0.000 0.458 259 D N 1.960 122.412 120.400 0.087 0.000 2.348 259 D HA -0.149 4.500 4.640 0.016 0.000 0.216 259 D C 0.675 177.079 176.300 0.174 0.000 0.970 259 D CA 0.339 54.431 54.000 0.154 0.000 0.889 259 D CB -0.171 40.775 40.800 0.244 0.000 0.912 259 D HN 0.460 nan 8.370 nan 0.000 0.524 260 R N 1.024 121.600 120.500 0.128 0.000 2.234 260 R HA 0.487 4.836 4.340 0.016 0.000 0.324 260 R C 0.242 176.615 176.300 0.121 0.000 1.054 260 R CA -0.406 55.780 56.100 0.144 0.000 0.912 260 R CB 1.221 31.572 30.300 0.084 0.000 1.030 260 R HN 0.267 nan 8.270 nan 0.000 0.455 261 I N -0.553 120.099 120.570 0.136 0.000 2.530 261 I HA 0.466 4.646 4.170 0.016 0.000 0.297 261 I C -0.858 175.370 176.117 0.185 0.000 1.011 261 I CA -1.076 60.296 61.300 0.121 0.000 1.107 261 I CB 1.707 39.745 38.000 0.063 0.000 1.285 261 I HN 0.383 nan 8.210 nan 0.000 0.436 262 F N 7.546 127.520 119.950 0.040 0.000 2.303 262 F HA 0.526 5.062 4.527 0.015 0.000 0.368 262 F C -1.178 174.674 175.800 0.087 0.000 1.105 262 F CA -1.296 56.744 58.000 0.066 0.000 1.153 262 F CB 1.074 40.117 39.000 0.071 0.000 1.362 262 F HN 0.478 nan 8.300 nan 0.000 0.511 263 L N 8.064 129.203 121.223 -0.139 0.000 2.287 263 L HA 0.410 4.759 4.340 0.016 0.000 0.280 263 L C -0.505 176.291 176.870 -0.125 0.000 1.055 263 L CA 0.156 54.916 54.840 -0.133 0.000 0.863 263 L CB 0.567 42.578 42.059 -0.078 0.000 1.245 263 L HN 0.580 nan 8.230 nan 0.000 0.432 264 V N 1.789 121.617 119.914 -0.143 0.000 3.204 264 V HA 0.291 4.421 4.120 0.016 0.000 0.218 264 V C 0.897 177.165 176.094 0.290 0.000 1.159 264 V CA 0.777 63.102 62.300 0.041 0.000 1.282 264 V CB 0.329 32.091 31.823 -0.103 0.000 1.225 264 V HN 0.768 nan 8.190 nan 0.000 0.509 265 S N 1.472 117.330 115.700 0.264 0.000 2.601 265 S HA 0.415 4.894 4.470 0.016 0.000 0.271 265 S C -2.735 171.945 174.600 0.132 0.000 1.305 265 S CA -1.169 57.176 58.200 0.240 0.000 1.022 265 S CB 0.632 63.906 63.200 0.123 0.000 0.940 265 S HN 0.221 nan 8.310 nan 0.000 0.525 266 P HA 0.176 nan 4.420 nan 0.000 0.262 266 P C -0.823 176.425 177.300 -0.087 0.000 1.182 266 P CA 0.354 63.492 63.100 0.063 0.000 0.761 266 P CB 0.133 31.858 31.700 0.041 0.000 0.795 267 I N 2.379 122.887 120.570 -0.104 0.000 2.392 267 I HA 0.177 4.356 4.170 0.016 0.000 0.295 267 I C 0.458 176.434 176.117 -0.235 0.000 0.985 267 I CA -0.411 60.797 61.300 -0.154 0.000 1.221 267 I CB 1.564 39.497 38.000 -0.111 0.000 1.366 267 I HN 0.148 nan 8.210 nan 0.000 0.467 268 T N 6.678 121.078 114.554 -0.257 0.000 2.747 268 T HA 0.353 4.713 4.350 0.016 0.000 0.301 268 T C 0.240 174.746 174.700 -0.323 0.000 0.952 268 T CA -0.380 61.538 62.100 -0.303 0.000 0.983 268 T CB -0.064 68.680 68.868 -0.207 0.000 0.930 268 T HN 0.151 nan 8.240 nan 0.000 0.494 269 I N 3.927 124.191 120.570 -0.510 0.000 2.575 269 I HA 0.240 4.419 4.170 0.016 0.000 0.285 269 I C 0.280 175.967 176.117 -0.716 0.000 1.085 269 I CA -0.484 60.416 61.300 -0.667 0.000 1.403 269 I CB 0.841 38.206 38.000 -1.059 0.000 1.409 269 I HN 0.261 nan 8.210 nan 0.000 0.557 270 V N 5.971 125.612 119.914 -0.455 0.000 2.443 270 V HA 0.200 4.329 4.120 0.016 0.000 0.293 270 V C -0.478 175.540 176.094 -0.126 0.000 1.021 270 V CA -0.705 61.435 62.300 -0.266 0.000 0.848 270 V CB 1.528 33.254 31.823 -0.162 0.000 0.998 270 V HN 0.745 nan 8.190 nan 0.000 0.424 271 H N 3.514 122.516 119.070 -0.113 0.000 2.597 271 H HA 0.394 4.961 4.556 0.018 0.000 0.303 271 H C -0.009 175.331 175.328 0.020 0.000 1.057 271 H CA -0.278 55.791 56.048 0.034 0.000 1.261 271 H CB 0.938 30.828 29.762 0.213 0.000 1.397 271 H HN 0.739 nan 8.280 nan 0.000 0.461 272 E N 5.675 125.666 120.200 -0.348 0.000 2.299 272 E HA 0.076 4.435 4.350 0.016 0.000 0.272 272 E C -0.287 175.996 176.600 -0.528 0.000 1.043 272 E CA -0.413 55.792 56.400 -0.325 0.000 0.895 272 E CB 0.500 30.088 29.700 -0.186 0.000 1.011 272 E HN 0.707 nan 8.360 nan 0.000 0.432 273 I N 6.164 126.562 120.570 -0.286 0.000 2.278 273 I HA 0.012 4.191 4.170 0.016 0.000 0.300 273 I C 0.261 176.384 176.117 0.010 0.000 1.174 273 I CA -0.371 60.850 61.300 -0.131 0.000 1.347 273 I CB -0.455 37.574 38.000 0.047 0.000 1.473 273 I HN 0.515 nan 8.210 nan 0.000 0.595 274 D N 4.435 124.779 120.400 -0.093 0.000 2.560 274 D HA 0.072 4.721 4.640 0.016 0.000 0.277 274 D C 1.197 177.199 176.300 -0.496 0.000 1.194 274 D CA -0.536 53.380 54.000 -0.141 0.000 1.092 274 D CB 0.327 41.036 40.800 -0.152 0.000 1.169 274 D HN 0.327 nan 8.370 nan 0.000 0.607 275 E N -0.302 119.432 120.200 -0.778 0.000 2.265 275 E HA -0.191 4.169 4.350 0.016 0.000 0.196 275 E C 0.208 176.463 176.600 -0.575 0.000 0.996 275 E CA 1.101 56.766 56.400 -1.224 0.000 0.832 275 E CB -0.388 28.911 29.700 -0.668 0.000 0.756 275 E HN 0.478 nan 8.360 nan 0.000 0.491 276 D N 0.838 121.062 120.400 -0.294 0.000 2.349 276 D HA 0.026 4.676 4.640 0.016 0.000 0.214 276 D C 0.303 176.593 176.300 -0.017 0.000 1.063 276 D CA 0.125 54.056 54.000 -0.116 0.000 0.847 276 D CB 0.451 41.211 40.800 -0.067 0.000 0.933 276 D HN 0.044 nan 8.370 nan 0.000 0.513 277 S N 1.371 117.078 115.700 0.012 0.000 2.565 277 S HA 0.147 4.626 4.470 0.016 0.000 0.276 277 S C -1.650 173.030 174.600 0.133 0.000 1.326 277 S CA -1.239 57.067 58.200 0.177 0.000 1.045 277 S CB 1.576 64.948 63.200 0.287 0.000 0.918 277 S HN -0.186 nan 8.310 nan 0.000 0.505 278 P HA 0.041 nan 4.420 nan 0.000 0.228 278 P C 0.587 177.893 177.300 0.011 0.000 1.151 278 P CA 0.857 63.961 63.100 0.007 0.000 0.770 278 P CB 0.002 31.645 31.700 -0.095 0.000 0.786 279 L N -3.218 118.060 121.223 0.090 0.000 2.592 279 L HA 0.089 4.439 4.340 0.016 0.000 0.227 279 L C 2.052 179.036 176.870 0.191 0.000 1.127 279 L CA -0.043 54.860 54.840 0.105 0.000 0.884 279 L CB -0.666 41.477 42.059 0.139 0.000 1.065 279 L HN -0.098 nan 8.230 nan 0.000 0.457 280 Y N 1.231 121.567 120.300 0.061 0.000 2.256 280 Y HA -0.283 4.269 4.550 0.003 0.000 0.288 280 Y C 1.967 177.909 175.900 0.069 0.000 1.155 280 Y CA 1.457 59.592 58.100 0.058 0.000 1.203 280 Y CB -0.031 38.452 38.460 0.039 0.000 0.980 280 Y HN 0.216 nan 8.280 nan 0.000 0.530 281 D N -0.175 120.236 120.400 0.018 0.000 2.349 281 D HA 0.114 4.764 4.640 0.016 0.000 0.214 281 D C -0.364 175.938 176.300 0.003 0.000 1.063 281 D CA 0.135 54.099 54.000 -0.061 0.000 0.847 281 D CB 0.157 40.957 40.800 -0.000 0.000 0.933 281 D HN 0.202 nan 8.370 nan 0.000 0.513 282 L N 1.760 123.028 121.223 0.076 0.000 2.264 282 L HA 0.174 4.523 4.340 0.016 0.000 0.289 282 L C 0.994 177.959 176.870 0.158 0.000 1.044 282 L CA -0.416 54.500 54.840 0.127 0.000 0.807 282 L CB 1.495 43.675 42.059 0.202 0.000 1.192 282 L HN -0.102 nan 8.230 nan 0.000 0.425 283 S N 2.309 118.006 115.700 -0.005 0.000 2.681 283 S HA 0.210 4.689 4.470 0.016 0.000 0.270 283 S C 0.999 175.237 174.600 -0.603 0.000 1.209 283 S CA -0.661 57.397 58.200 -0.237 0.000 0.988 283 S CB 1.604 64.674 63.200 -0.217 0.000 1.006 283 S HN 0.710 nan 8.310 nan 0.000 0.558 284 K N 0.305 119.876 120.400 -1.381 0.000 2.074 284 K HA -0.265 4.064 4.320 0.016 0.000 0.209 284 K C 2.340 178.649 176.600 -0.485 0.000 1.048 284 K CA 1.959 57.462 56.287 -1.307 0.000 0.926 284 K CB -0.416 31.155 32.500 -1.549 0.000 0.713 284 K HN 0.822 nan 8.250 nan 0.000 0.444 285 Q N 0.071 119.653 119.800 -0.363 0.000 2.172 285 Q HA -0.173 4.177 4.340 0.016 0.000 0.200 285 Q C 1.138 177.070 176.000 -0.113 0.000 0.964 285 Q CA 1.706 57.395 55.803 -0.190 0.000 0.855 285 Q CB 0.036 28.682 28.738 -0.154 0.000 0.918 285 Q HN 0.320 nan 8.270 nan 0.000 0.444 286 D N 1.031 121.372 120.400 -0.098 0.000 2.117 286 D HA -0.141 4.508 4.640 0.016 0.000 0.197 286 D C 1.936 178.263 176.300 0.045 0.000 0.987 286 D CA 1.012 55.007 54.000 -0.009 0.000 0.829 286 D CB -0.017 40.798 40.800 0.024 0.000 0.961 286 D HN 0.347 nan 8.370 nan 0.000 0.460 287 I N 1.428 122.029 120.570 0.051 0.000 2.394 287 I HA -0.165 4.014 4.170 0.016 0.000 0.251 287 I C 1.583 177.688 176.117 -0.019 0.000 1.136 287 I CA 1.011 62.371 61.300 0.100 0.000 1.425 287 I CB -0.759 37.376 38.000 0.225 0.000 1.079 287 I HN -0.076 nan 8.210 nan 0.000 0.425 288 D N 1.107 121.480 120.400 -0.044 0.000 2.219 288 D HA -0.126 4.523 4.640 0.016 0.000 0.205 288 D C 1.432 177.699 176.300 -0.055 0.000 0.970 288 D CA 0.921 54.886 54.000 -0.057 0.000 0.851 288 D CB -0.164 40.596 40.800 -0.066 0.000 0.943 288 D HN 0.315 nan 8.370 nan 0.000 0.488 289 N N 0.092 118.768 118.700 -0.040 0.000 2.270 289 N HA 0.143 4.892 4.740 0.016 0.000 0.198 289 N C 0.074 175.571 175.510 -0.023 0.000 1.117 289 N CA -0.039 52.994 53.050 -0.028 0.000 0.845 289 N CB 0.666 39.144 38.487 -0.015 0.000 0.980 289 N HN 0.031 nan 8.380 nan 0.000 0.486 290 A N 0.778 123.569 122.820 -0.048 0.000 2.282 290 A HA 0.431 4.761 4.320 0.016 0.000 0.319 290 A C 0.308 177.793 177.584 -0.164 0.000 1.121 290 A CA -0.456 51.547 52.037 -0.058 0.000 0.836 290 A CB 0.587 19.572 19.000 -0.026 0.000 1.146 290 A HN 0.190 nan 8.150 nan 0.000 0.494 291 D N -0.882 119.445 120.400 -0.121 0.000 2.527 291 D HA 0.110 4.760 4.640 0.016 0.000 0.224 291 D C 0.065 176.294 176.300 -0.119 0.000 1.217 291 D CA -0.337 53.585 54.000 -0.130 0.000 0.819 291 D CB -0.774 40.003 40.800 -0.038 0.000 1.061 291 D HN 0.353 nan 8.370 nan 0.000 0.515 292 F N 1.264 121.215 119.950 0.003 0.000 2.532 292 F HA 0.536 5.073 4.527 0.016 0.000 0.323 292 F C 0.405 176.195 175.800 -0.017 0.000 1.234 292 F CA -0.945 57.052 58.000 -0.006 0.000 1.323 292 F CB 0.325 39.324 39.000 -0.002 0.000 1.183 292 F HN -0.105 nan 8.300 nan 0.000 0.589 293 E N 0.963 121.344 120.200 0.301 0.000 2.272 293 E HA 0.541 4.900 4.350 0.016 0.000 0.269 293 E C -1.712 174.991 176.600 0.172 0.000 0.877 293 E CA -0.807 55.679 56.400 0.143 0.000 0.755 293 E CB 1.592 31.308 29.700 0.027 0.000 1.192 293 E HN 0.736 nan 8.360 nan 0.000 0.422 294 I N 4.479 125.115 120.570 0.109 0.000 2.354 294 I HA 0.252 4.431 4.170 0.016 0.000 0.286 294 I C -0.520 175.501 176.117 -0.161 0.000 1.007 294 I CA -0.980 60.314 61.300 -0.011 0.000 1.167 294 I CB 1.683 39.682 38.000 -0.001 0.000 1.320 294 I HN 0.323 nan 8.210 nan 0.000 0.458 295 V N 7.210 127.004 119.914 -0.199 0.000 2.583 295 V HA 0.283 4.412 4.120 0.016 0.000 0.287 295 V C 0.147 176.020 176.094 -0.367 0.000 1.051 295 V CA -0.488 61.644 62.300 -0.280 0.000 1.010 295 V CB 1.576 33.286 31.823 -0.189 0.000 0.988 295 V HN 0.522 nan 8.190 nan 0.000 0.478 296 V N 3.754 123.346 119.914 -0.536 0.000 2.604 296 V HA 0.762 4.891 4.120 0.016 0.000 0.305 296 V C -0.682 175.161 176.094 -0.418 0.000 1.043 296 V CA -0.689 61.259 62.300 -0.586 0.000 0.888 296 V CB 1.741 32.954 31.823 -1.017 0.000 0.995 296 V HN 0.651 nan 8.190 nan 0.000 0.429 297 I N 4.465 125.031 120.570 -0.006 0.000 2.582 297 I HA 0.596 4.775 4.170 0.016 0.000 0.292 297 I C -1.218 175.111 176.117 0.353 0.000 1.066 297 I CA -0.717 60.685 61.300 0.169 0.000 1.053 297 I CB 2.259 40.295 38.000 0.060 0.000 1.241 297 I HN 0.625 nan 8.210 nan 0.000 0.421 298 L N 5.918 127.349 121.223 0.346 0.000 2.356 298 L HA 0.598 4.948 4.340 0.016 0.000 0.277 298 L C -1.021 175.837 176.870 -0.021 0.000 0.996 298 L CA 0.192 55.110 54.840 0.130 0.000 0.822 298 L CB 1.540 43.624 42.059 0.043 0.000 1.256 298 L HN 0.573 nan 8.230 nan 0.000 0.413 299 E N 3.002 123.078 120.200 -0.206 0.000 2.312 299 E HA 0.869 5.229 4.350 0.016 0.000 0.267 299 E C -0.735 175.736 176.600 -0.215 0.000 0.894 299 E CA -0.844 55.425 56.400 -0.218 0.000 0.773 299 E CB 2.289 31.834 29.700 -0.259 0.000 1.241 299 E HN 0.863 nan 8.360 nan 0.000 0.432 300 G N 0.950 109.711 108.800 -0.065 0.000 2.428 300 G HA2 0.393 4.362 3.960 0.016 0.000 0.304 300 G HA3 0.393 4.362 3.960 0.016 0.000 0.304 300 G C -1.542 173.370 174.900 0.020 0.000 1.303 300 G CA -0.834 44.269 45.100 0.005 0.000 0.825 300 G HN 0.175 nan 8.290 nan 0.000 0.484 301 M N 0.862 120.480 119.600 0.030 0.000 2.404 301 M HA 0.433 4.923 4.480 0.016 0.000 0.338 301 M C 0.141 176.449 176.300 0.013 0.000 1.150 301 M CA -0.958 54.359 55.300 0.029 0.000 1.016 301 M CB 1.433 34.060 32.600 0.045 0.000 1.672 301 M HN 0.224 nan 8.290 nan 0.000 0.448 302 V N 2.290 122.212 119.914 0.013 0.000 2.446 302 V HA 0.022 4.151 4.120 0.016 0.000 0.276 302 V C 0.885 177.004 176.094 0.041 0.000 1.030 302 V CA -0.337 61.972 62.300 0.016 0.000 1.033 302 V CB -0.190 31.640 31.823 0.012 0.000 0.993 302 V HN 0.807 nan 8.190 nan 0.000 0.477 303 E N 4.438 124.680 120.200 0.069 0.000 2.502 303 E HA 0.202 4.561 4.350 0.016 0.000 0.261 303 E C 1.027 177.669 176.600 0.071 0.000 0.974 303 E CA 0.656 57.115 56.400 0.098 0.000 0.936 303 E CB 0.301 30.114 29.700 0.188 0.000 0.926 303 E HN 1.126 nan 8.360 nan 0.000 0.459 304 A N 2.279 125.135 122.820 0.059 0.000 2.887 304 A HA -0.204 4.125 4.320 0.016 0.000 0.257 304 A C 0.324 177.927 177.584 0.032 0.000 1.372 304 A CA 1.560 53.622 52.037 0.042 0.000 0.879 304 A CB -2.530 16.493 19.000 0.039 0.000 1.082 304 A HN 0.808 nan 8.150 nan 0.000 0.703 305 T N -5.817 108.756 114.554 0.032 0.000 2.754 305 T HA 0.826 5.185 4.350 0.016 0.000 0.296 305 T C 0.368 175.083 174.700 0.025 0.000 1.205 305 T CA 0.123 62.238 62.100 0.024 0.000 1.009 305 T CB 1.402 70.282 68.868 0.021 0.000 1.368 305 T HN 1.787 nan 8.240 nan 0.000 0.509 306 A N 0.680 123.512 122.820 0.021 0.000 2.460 306 A HA 0.485 4.814 4.320 0.016 0.000 0.258 306 A C 0.673 178.269 177.584 0.020 0.000 1.300 306 A CA -0.431 51.618 52.037 0.021 0.000 0.913 306 A CB -0.467 18.544 19.000 0.018 0.000 1.031 306 A HN 0.670 nan 8.150 nan 0.000 0.512 307 M N -0.122 119.489 119.600 0.019 0.000 2.342 307 M HA 0.374 4.864 4.480 0.016 0.000 0.332 307 M C 0.154 176.465 176.300 0.018 0.000 1.166 307 M CA 0.207 55.516 55.300 0.016 0.000 1.086 307 M CB 0.918 33.525 32.600 0.011 0.000 1.541 307 M HN 0.144 nan 8.290 nan 0.000 0.462 308 T N 2.186 116.750 114.554 0.017 0.000 2.924 308 T HA 0.627 4.986 4.350 0.016 0.000 0.291 308 T C -0.915 173.791 174.700 0.010 0.000 1.045 308 T CA -0.668 61.444 62.100 0.019 0.000 1.015 308 T CB 1.564 70.450 68.868 0.030 0.000 1.103 308 T HN 0.574 nan 8.240 nan 0.000 0.496 309 K N 2.245 122.648 120.400 0.004 0.000 2.498 309 K HA 0.372 4.702 4.320 0.016 0.000 0.254 309 K C -1.346 175.252 176.600 -0.003 0.000 0.933 309 K CA -0.812 55.474 56.287 -0.002 0.000 0.806 309 K CB 2.535 35.025 32.500 -0.016 0.000 1.301 309 K HN 0.561 nan 8.250 nan 0.000 0.432 310 Q N 2.535 122.340 119.800 0.008 0.000 2.290 310 Q HA 0.345 4.695 4.340 0.016 0.000 0.269 310 Q C -1.554 174.473 176.000 0.044 0.000 1.016 310 Q CA -0.599 55.215 55.803 0.019 0.000 0.754 310 Q CB 1.332 30.082 28.738 0.020 0.000 1.247 310 Q HN 0.685 nan 8.270 nan 0.000 0.451 311 C N 3.604 122.956 119.300 0.087 0.000 2.329 311 C HA 0.707 5.176 4.460 0.016 0.000 0.329 311 C C -0.302 174.862 174.990 0.289 0.000 1.275 311 C CA -0.693 58.419 59.018 0.157 0.000 1.726 311 C CB 0.652 28.466 27.740 0.123 0.000 2.291 311 C HN 0.841 nan 8.230 nan 0.000 0.514 312 R N 1.440 122.067 120.500 0.211 0.000 2.854 312 R HA 0.858 5.207 4.340 0.016 0.000 0.271 312 R C -0.369 175.895 176.300 -0.061 0.000 0.994 312 R CA -0.186 55.945 56.100 0.051 0.000 0.945 312 R CB 1.858 32.134 30.300 -0.040 0.000 1.194 312 R HN 0.754 nan 8.270 nan 0.000 0.476 313 S N -0.502 114.931 115.700 -0.444 0.000 2.790 313 S HA 0.771 5.251 4.470 0.016 0.000 0.292 313 S C -1.716 172.504 174.600 -0.633 0.000 1.197 313 S CA -0.526 57.378 58.200 -0.494 0.000 0.851 313 S CB 1.509 64.387 63.200 -0.536 0.000 1.217 313 S HN 0.507 nan 8.310 nan 0.000 0.526 314 S N 0.259 115.528 115.700 -0.717 0.000 2.535 314 S HA 0.713 5.192 4.470 0.016 0.000 0.272 314 S C -2.480 171.649 174.600 -0.785 0.000 1.149 314 S CA -0.437 57.392 58.200 -0.618 0.000 0.888 314 S CB 0.924 63.930 63.200 -0.324 0.000 1.110 314 S HN 0.569 nan 8.310 nan 0.000 0.463 315 Y N 3.278 123.448 120.300 -0.218 0.000 2.326 315 Y HA 0.493 5.053 4.550 0.016 0.000 0.331 315 Y C 0.269 176.087 175.900 -0.136 0.000 0.962 315 Y CA -0.863 57.133 58.100 -0.174 0.000 1.167 315 Y CB 1.107 39.470 38.460 -0.161 0.000 1.148 315 Y HN 0.561 nan 8.280 nan 0.000 0.463 316 L N 2.395 123.600 121.223 -0.030 0.000 2.467 316 L HA 0.187 4.537 4.340 0.016 0.000 0.270 316 L C 1.596 178.356 176.870 -0.183 0.000 1.205 316 L CA -0.023 54.752 54.840 -0.108 0.000 0.828 316 L CB 0.669 42.660 42.059 -0.113 0.000 1.101 316 L HN 0.899 nan 8.230 nan 0.000 0.479 317 A N 2.480 125.020 122.820 -0.467 0.000 1.927 317 A HA -0.250 4.080 4.320 0.016 0.000 0.220 317 A C 1.758 179.183 177.584 -0.265 0.000 1.185 317 A CA 2.281 53.934 52.037 -0.639 0.000 0.639 317 A CB -1.042 17.303 19.000 -1.090 0.000 0.820 317 A HN 0.994 nan 8.150 nan 0.000 0.451 318 N N -0.730 117.853 118.700 -0.194 0.000 2.571 318 N HA -0.087 4.662 4.740 0.016 0.000 0.189 318 N C 0.695 176.166 175.510 -0.065 0.000 1.154 318 N CA 0.930 53.918 53.050 -0.104 0.000 0.907 318 N CB -0.139 38.298 38.487 -0.083 0.000 0.977 318 N HN 0.676 nan 8.380 nan 0.000 0.449 319 E N 0.468 120.633 120.200 -0.059 0.000 2.481 319 E HA 0.260 4.620 4.350 0.016 0.000 0.198 319 E C -0.141 176.438 176.600 -0.036 0.000 1.027 319 E CA -0.158 56.227 56.400 -0.026 0.000 0.900 319 E CB 0.595 30.297 29.700 0.002 0.000 0.993 319 E HN 0.423 nan 8.360 nan 0.000 0.482 320 I N 2.353 122.893 120.570 -0.050 0.000 2.304 320 I HA 0.158 4.338 4.170 0.016 0.000 0.291 320 I C -0.345 175.738 176.117 -0.056 0.000 1.018 320 I CA -0.536 60.726 61.300 -0.063 0.000 1.260 320 I CB 0.878 38.886 38.000 0.012 0.000 1.390 320 I HN -0.101 nan 8.210 nan 0.000 0.475 321 L N 6.541 127.676 121.223 -0.147 0.000 2.268 321 L HA 0.253 4.602 4.340 0.016 0.000 0.289 321 L C -0.184 176.648 176.870 -0.064 0.000 1.064 321 L CA -0.282 54.415 54.840 -0.239 0.000 0.824 321 L CB 0.396 42.032 42.059 -0.705 0.000 1.202 321 L HN 0.613 nan 8.230 nan 0.000 0.433 322 W N 4.930 126.194 121.300 -0.059 0.000 2.253 322 W HA 0.286 4.953 4.660 0.011 0.000 0.322 322 W C 0.905 177.494 176.519 0.117 0.000 1.342 322 W CA 0.670 58.029 57.345 0.023 0.000 1.218 322 W CB 1.286 30.760 29.460 0.024 0.000 1.205 322 W HN 0.768 nan 8.180 nan 0.000 0.551 323 G N 3.506 112.312 108.800 0.011 0.000 2.160 323 G HA2 -0.261 3.709 3.960 0.016 0.000 0.244 323 G HA3 -0.261 3.709 3.960 0.016 0.000 0.244 323 G C -0.116 174.840 174.900 0.093 0.000 1.022 323 G CA -0.031 45.134 45.100 0.109 0.000 0.741 323 G HN 0.788 nan 8.290 nan 0.000 0.508 324 H N -0.661 118.309 119.070 -0.168 0.000 2.670 324 H HA 0.671 5.236 4.556 0.015 0.000 0.361 324 H C 0.300 175.379 175.328 -0.416 0.000 1.169 324 H CA -0.798 55.100 56.048 -0.250 0.000 1.198 324 H CB 1.518 31.131 29.762 -0.249 0.000 1.700 324 H HN 0.218 nan 8.280 nan 0.000 0.542 325 R N 1.057 121.242 120.500 -0.525 0.000 2.795 325 R HA 0.245 4.595 4.340 0.016 0.000 0.275 325 R C -1.159 174.650 176.300 -0.819 0.000 0.981 325 R CA -0.939 54.748 56.100 -0.689 0.000 0.917 325 R CB 1.850 31.745 30.300 -0.675 0.000 1.202 325 R HN 0.476 nan 8.270 nan 0.000 0.469 326 Y N 1.293 121.381 120.300 -0.353 0.000 2.411 326 Y HA -0.010 4.550 4.550 0.015 0.000 0.333 326 Y C 1.052 176.827 175.900 -0.210 0.000 1.186 326 Y CA 0.212 58.162 58.100 -0.249 0.000 1.381 326 Y CB 0.546 38.879 38.460 -0.212 0.000 1.273 326 Y HN 0.205 nan 8.280 nan 0.000 0.546 327 E N 4.675 124.934 120.200 0.098 0.000 2.415 327 E HA 0.035 4.394 4.350 0.016 0.000 0.263 327 E C -2.274 174.402 176.600 0.126 0.000 0.995 327 E CA -1.516 55.005 56.400 0.201 0.000 0.915 327 E CB 0.204 30.038 29.700 0.224 0.000 0.951 327 E HN 0.342 nan 8.360 nan 0.000 0.449 328 P HA -0.100 nan 4.420 nan 0.000 0.264 328 P C 0.736 178.022 177.300 -0.023 0.000 1.183 328 P CA 0.320 63.376 63.100 -0.072 0.000 0.763 328 P CB 0.460 32.035 31.700 -0.209 0.000 0.807 329 V N 0.969 120.823 119.914 -0.100 0.000 3.661 329 V HA 0.235 4.364 4.120 0.016 0.000 0.271 329 V C 0.475 176.557 176.094 -0.020 0.000 1.315 329 V CA 0.273 62.598 62.300 0.041 0.000 1.072 329 V CB -0.281 31.518 31.823 -0.040 0.000 0.830 329 V HN 0.235 nan 8.190 nan 0.000 0.443 330 L N 1.470 122.499 121.223 -0.323 0.000 2.282 330 L HA 0.768 5.117 4.340 0.016 0.000 0.288 330 L C -1.141 175.420 176.870 -0.515 0.000 1.033 330 L CA -0.474 54.221 54.840 -0.241 0.000 0.807 330 L CB 1.094 43.035 42.059 -0.196 0.000 1.209 330 L HN 0.133 nan 8.230 nan 0.000 0.423 331 F N 2.842 122.836 119.950 0.074 0.000 2.556 331 F HA 0.401 4.938 4.527 0.016 0.000 0.314 331 F C 0.057 175.901 175.800 0.072 0.000 1.106 331 F CA -0.673 57.360 58.000 0.055 0.000 0.911 331 F CB 1.791 40.795 39.000 0.007 0.000 1.190 331 F HN 0.454 nan 8.300 nan 0.000 0.448 332 E N 3.267 123.571 120.200 0.175 0.000 2.223 332 E HA 0.167 4.527 4.350 0.016 0.000 0.282 332 E C -0.621 175.848 176.600 -0.219 0.000 1.046 332 E CA -0.342 56.010 56.400 -0.081 0.000 0.857 332 E CB 0.705 30.385 29.700 -0.033 0.000 1.055 332 E HN 0.483 nan 8.360 nan 0.000 0.409 333 E N 3.298 123.204 120.200 -0.490 0.000 2.284 333 E HA 0.108 4.467 4.350 0.016 0.000 0.255 333 E C 0.521 176.819 176.600 -0.504 0.000 1.052 333 E CA -0.542 55.542 56.400 -0.527 0.000 0.904 333 E CB 0.930 30.085 29.700 -0.907 0.000 1.217 333 E HN 0.478 nan 8.360 nan 0.000 0.438 334 K N 0.095 120.243 120.400 -0.420 0.000 2.009 334 K HA -0.149 4.180 4.320 0.016 0.000 0.210 334 K C 1.209 177.492 176.600 -0.528 0.000 1.049 334 K CA 1.462 57.464 56.287 -0.475 0.000 0.929 334 K CB 0.055 32.224 32.500 -0.552 0.000 0.714 334 K HN 0.384 nan 8.250 nan 0.000 0.440 335 H N -2.053 116.956 119.070 -0.101 0.000 2.594 335 H HA 0.115 4.680 4.556 0.016 0.000 0.279 335 H C -0.531 174.869 175.328 0.120 0.000 1.042 335 H CA 0.137 56.209 56.048 0.039 0.000 1.177 335 H CB 0.323 30.168 29.762 0.138 0.000 1.524 335 H HN 0.263 nan 8.280 nan 0.000 0.537 336 Y N -2.516 117.716 120.300 -0.114 0.000 2.895 336 Y HA 0.471 5.030 4.550 0.016 0.000 0.339 336 Y C -2.187 173.497 175.900 -0.361 0.000 1.363 336 Y CA -1.716 56.306 58.100 -0.130 0.000 1.085 336 Y CB 0.686 39.161 38.460 0.025 0.000 1.500 336 Y HN -0.253 nan 8.280 nan 0.000 0.442 337 Y N 1.445 121.849 120.300 0.173 0.000 2.429 337 Y HA 0.578 5.138 4.550 0.016 0.000 0.342 337 Y C -0.455 175.552 175.900 0.178 0.000 1.004 337 Y CA -1.097 57.042 58.100 0.065 0.000 1.075 337 Y CB 2.213 40.743 38.460 0.118 0.000 1.214 337 Y HN 0.544 nan 8.280 nan 0.000 0.455 338 K N 0.736 121.280 120.400 0.240 0.000 2.203 338 K HA 0.823 5.152 4.320 0.016 0.000 0.251 338 K C -1.677 175.006 176.600 0.137 0.000 0.944 338 K CA -0.965 55.452 56.287 0.217 0.000 0.829 338 K CB 2.127 34.779 32.500 0.254 0.000 1.125 338 K HN 0.373 nan 8.250 nan 0.000 0.430 339 V N 2.431 122.315 119.914 -0.050 0.000 2.334 339 V HA 0.085 4.215 4.120 0.016 0.000 0.281 339 V C -0.877 175.311 176.094 0.157 0.000 1.016 339 V CA -0.578 61.685 62.300 -0.061 0.000 0.832 339 V CB 1.094 32.622 31.823 -0.491 0.000 0.999 339 V HN 0.839 nan 8.190 nan 0.000 0.439 340 D N 3.608 124.153 120.400 0.241 0.000 2.428 340 D HA 0.168 4.818 4.640 0.016 0.000 0.221 340 D C 0.483 176.938 176.300 0.258 0.000 1.123 340 D CA -0.200 53.946 54.000 0.243 0.000 0.869 340 D CB 0.763 41.671 40.800 0.180 0.000 1.032 340 D HN 0.498 nan 8.370 nan 0.000 0.506 341 Y N 1.741 122.159 120.300 0.197 0.000 2.574 341 Y HA -0.159 4.401 4.550 0.016 0.000 0.294 341 Y C 2.550 178.574 175.900 0.207 0.000 1.142 341 Y CA 1.175 59.402 58.100 0.211 0.000 1.314 341 Y CB 0.032 38.579 38.460 0.146 0.000 0.991 341 Y HN 0.470 nan 8.280 nan 0.000 0.555 342 S N -0.141 115.725 115.700 0.276 0.000 2.442 342 S HA -0.194 4.285 4.470 0.016 0.000 0.236 342 S C 1.788 176.518 174.600 0.216 0.000 1.007 342 S CA 1.065 59.397 58.200 0.220 0.000 0.965 342 S CB -0.184 63.110 63.200 0.157 0.000 0.773 342 S HN 0.438 nan 8.310 nan 0.000 0.504 343 R N -1.087 119.536 120.500 0.205 0.000 2.362 343 R HA 0.397 4.746 4.340 0.016 0.000 0.227 343 R C 1.385 177.778 176.300 0.155 0.000 0.905 343 R CA 0.047 56.261 56.100 0.190 0.000 1.067 343 R CB -0.387 30.034 30.300 0.202 0.000 1.078 343 R HN 0.438 nan 8.270 nan 0.000 0.516 344 F N 1.055 120.964 119.950 -0.067 0.000 2.063 344 F HA -0.321 4.216 4.527 0.017 0.000 0.298 344 F C 1.776 177.476 175.800 -0.166 0.000 1.109 344 F CA 1.903 59.747 58.000 -0.260 0.000 1.212 344 F CB 0.130 38.855 39.000 -0.458 0.000 0.973 344 F HN 0.196 nan 8.300 nan 0.000 0.480 345 H N -0.190 119.076 119.070 0.328 0.000 2.539 345 H HA 0.177 4.742 4.556 0.015 0.000 0.267 345 H C 0.250 175.728 175.328 0.250 0.000 0.982 345 H CA 0.189 56.416 56.048 0.299 0.000 1.146 345 H CB -0.176 29.794 29.762 0.346 0.000 1.382 345 H HN 0.242 nan 8.280 nan 0.000 0.577 346 K N 1.672 122.247 120.400 0.292 0.000 2.144 346 K HA 0.213 4.542 4.320 0.016 0.000 0.270 346 K C 0.497 177.211 176.600 0.190 0.000 1.005 346 K CA -0.149 56.280 56.287 0.236 0.000 0.932 346 K CB 1.295 33.919 32.500 0.207 0.000 1.021 346 K HN 0.121 nan 8.250 nan 0.000 0.462 347 T N -1.173 113.464 114.554 0.139 0.000 2.901 347 T HA 0.537 4.896 4.350 0.016 0.000 0.293 347 T C -0.948 173.794 174.700 0.068 0.000 1.084 347 T CA -0.913 61.192 62.100 0.008 0.000 1.008 347 T CB 0.772 69.642 68.868 0.003 0.000 1.170 347 T HN 0.540 nan 8.240 nan 0.000 0.509 348 Y N -0.882 119.396 120.300 -0.037 0.000 2.598 348 Y HA 0.875 5.434 4.550 0.015 0.000 0.340 348 Y C -0.346 175.361 175.900 -0.323 0.000 1.038 348 Y CA -1.621 56.408 58.100 -0.117 0.000 1.100 348 Y CB 0.985 39.405 38.460 -0.067 0.000 1.281 348 Y HN 0.778 nan 8.280 nan 0.000 0.488 349 E N 0.511 120.640 120.200 -0.118 0.000 2.191 349 E HA 0.531 4.891 4.350 0.016 0.000 0.278 349 E C -1.750 174.831 176.600 -0.032 0.000 0.972 349 E CA -0.842 55.343 56.400 -0.358 0.000 0.804 349 E CB 1.571 31.049 29.700 -0.371 0.000 1.110 349 E HN 0.621 nan 8.360 nan 0.000 0.394 350 V N 8.203 128.091 119.914 -0.043 0.000 2.239 350 V HA 0.231 4.360 4.120 0.016 0.000 0.267 350 V C -1.835 174.279 176.094 0.033 0.000 1.056 350 V CA -1.356 60.966 62.300 0.035 0.000 0.830 350 V CB 0.974 32.820 31.823 0.038 0.000 1.090 350 V HN 0.753 nan 8.190 nan 0.000 0.459 351 P HA -0.135 nan 4.420 nan 0.000 0.220 351 P C 1.467 178.799 177.300 0.054 0.000 1.144 351 P CA 1.060 64.185 63.100 0.042 0.000 0.800 351 P CB 0.200 31.915 31.700 0.025 0.000 0.772 352 N N -1.327 117.401 118.700 0.046 0.000 2.512 352 N HA -0.055 4.694 4.740 0.016 0.000 0.183 352 N C -0.248 175.300 175.510 0.064 0.000 1.073 352 N CA 0.550 53.627 53.050 0.045 0.000 0.911 352 N CB -0.716 37.790 38.487 0.031 0.000 0.964 352 N HN 0.006 nan 8.380 nan 0.000 0.447 353 T N 2.760 117.367 114.554 0.088 0.000 2.853 353 T HA 0.163 4.523 4.350 0.016 0.000 0.298 353 T C -2.395 172.426 174.700 0.202 0.000 0.978 353 T CA -0.874 61.299 62.100 0.122 0.000 1.152 353 T CB 0.994 69.934 68.868 0.120 0.000 0.914 353 T HN 0.132 nan 8.240 nan 0.000 0.539 354 P HA 0.139 nan 4.420 nan 0.000 0.266 354 P C 0.417 177.941 177.300 0.373 0.000 1.195 354 P CA -0.123 63.100 63.100 0.206 0.000 0.768 354 P CB 0.498 32.296 31.700 0.163 0.000 0.838 355 L N 0.796 122.130 121.223 0.184 0.000 2.607 355 L HA 0.106 4.455 4.340 0.016 0.000 0.228 355 L C 1.153 177.944 176.870 -0.131 0.000 1.123 355 L CA 0.019 54.842 54.840 -0.029 0.000 0.890 355 L CB -0.356 41.621 42.059 -0.138 0.000 1.103 355 L HN 0.485 nan 8.230 nan 0.000 0.468 356 C N -1.291 118.040 119.300 0.052 0.000 2.411 356 C HA 0.614 5.083 4.460 0.016 0.000 0.358 356 C C 1.459 176.536 174.990 0.144 0.000 1.349 356 C CA -1.130 57.899 59.018 0.019 0.000 2.326 356 C CB 0.828 28.579 27.740 0.020 0.000 2.166 356 C HN 0.402 nan 8.230 nan 0.000 0.609 357 S N 0.584 116.324 115.700 0.067 0.000 2.600 357 S HA 0.444 4.923 4.470 0.016 0.000 0.265 357 S C 1.050 175.674 174.600 0.041 0.000 1.325 357 S CA 0.064 58.320 58.200 0.093 0.000 1.002 357 S CB 0.705 63.880 63.200 -0.041 0.000 0.921 357 S HN 1.734 nan 8.310 nan 0.000 0.554 358 A N 1.260 124.090 122.820 0.017 0.000 2.019 358 A HA -0.093 4.237 4.320 0.016 0.000 0.219 358 A C 2.275 179.714 177.584 -0.242 0.000 1.164 358 A CA 1.506 53.531 52.037 -0.020 0.000 0.644 358 A CB -0.798 18.270 19.000 0.114 0.000 0.805 358 A HN 0.945 nan 8.150 nan 0.000 0.449 359 R N -0.230 119.859 120.500 -0.685 0.000 2.073 359 R HA -0.167 4.182 4.340 0.016 0.000 0.234 359 R C 1.273 177.426 176.300 -0.245 0.000 1.134 359 R CA 1.904 57.520 56.100 -0.808 0.000 0.952 359 R CB -0.330 29.463 30.300 -0.845 0.000 0.850 359 R HN 0.409 nan 8.270 nan 0.000 0.433 360 D N 0.612 120.917 120.400 -0.159 0.000 2.144 360 D HA -0.132 4.518 4.640 0.016 0.000 0.200 360 D C 1.979 178.266 176.300 -0.021 0.000 0.978 360 D CA 0.874 54.836 54.000 -0.063 0.000 0.833 360 D CB -0.103 40.672 40.800 -0.043 0.000 0.961 360 D HN 0.281 nan 8.370 nan 0.000 0.470 361 L N 0.437 121.655 121.223 -0.008 0.000 2.083 361 L HA -0.130 4.220 4.340 0.016 0.000 0.209 361 L C 2.392 179.280 176.870 0.030 0.000 1.083 361 L CA 0.997 55.851 54.840 0.023 0.000 0.752 361 L CB -0.275 41.808 42.059 0.041 0.000 0.899 361 L HN -0.001 nan 8.230 nan 0.000 0.433 362 A N -0.110 122.733 122.820 0.039 0.000 1.872 362 A HA -0.136 4.193 4.320 0.016 0.000 0.214 362 A C 1.570 179.185 177.584 0.052 0.000 1.187 362 A CA 0.817 52.897 52.037 0.073 0.000 0.614 362 A CB -0.321 18.775 19.000 0.161 0.000 0.826 362 A HN 0.421 nan 8.150 nan 0.000 0.442 363 E N 0.453 120.673 120.200 0.033 0.000 2.528 363 E HA 0.067 4.426 4.350 0.016 0.000 0.237 363 E C -0.487 176.122 176.600 0.016 0.000 1.408 363 E CA 0.186 56.601 56.400 0.025 0.000 1.571 363 E CB -0.519 29.190 29.700 0.016 0.000 1.395 363 E HN 0.708 nan 8.360 nan 0.000 0.438 364 K N 0.109 120.521 120.400 0.019 0.000 3.218 364 K HA 0.283 4.612 4.320 0.016 0.000 0.187 364 K C -0.685 175.926 176.600 0.018 0.000 1.186 364 K CA -0.682 55.614 56.287 0.016 0.000 0.827 364 K CB 0.576 33.084 32.500 0.012 0.000 1.083 364 K HN -0.209 nan 8.250 nan 0.000 0.583 365 K N 0.000 120.412 120.400 0.019 0.000 2.780 365 K HA 0.000 4.329 4.320 0.016 0.000 0.191 365 K CA 0.000 56.298 56.287 0.018 0.000 0.838 365 K CB 0.000 32.514 32.500 0.023 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543