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_C 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 LAEKKYILSN 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 0.000 174.653 174.600 0.089 0.000 1.055 41 S CA 0.000 58.228 58.200 0.047 0.000 1.107 41 S CB 0.000 63.213 63.200 0.021 0.000 0.593 42 H N 0.352 119.435 119.070 0.020 0.000 2.821 42 H HA 0.670 5.224 4.556 -0.003 0.000 0.373 42 H C 0.539 175.921 175.328 0.091 0.000 1.165 42 H CA 0.363 56.437 56.048 0.043 0.000 1.154 42 H CB 1.835 31.624 29.762 0.046 0.000 1.765 42 H HN 0.441 nan 8.280 nan 0.000 0.549 43 G N 1.835 110.627 108.800 -0.013 0.000 2.684 43 G HA2 0.033 3.992 3.960 -0.003 0.000 0.255 43 G HA3 0.033 3.992 3.960 -0.003 0.000 0.255 43 G C 0.924 175.986 174.900 0.269 0.000 1.219 43 G CA -0.415 44.784 45.100 0.165 0.000 0.901 43 G HN 0.763 nan 8.290 nan 0.000 0.548 44 R N -0.675 119.894 120.500 0.115 0.000 2.083 44 R HA -0.058 4.280 4.340 -0.003 0.000 0.237 44 R C 1.135 177.529 176.300 0.156 0.000 1.137 44 R CA 1.281 57.435 56.100 0.090 0.000 0.951 44 R CB -0.342 29.942 30.300 -0.028 0.000 0.851 44 R HN 0.461 nan 8.270 nan 0.000 0.434 45 S N 0.122 115.898 115.700 0.128 0.000 2.632 45 S HA 0.192 4.661 4.470 -0.003 0.000 0.271 45 S C -0.452 174.447 174.600 0.498 0.000 1.260 45 S CA -0.790 57.537 58.200 0.211 0.000 1.010 45 S CB 1.237 64.476 63.200 0.065 0.000 0.965 45 S HN 0.306 nan 8.310 nan 0.000 0.534 46 R N 0.367 121.117 120.500 0.417 0.000 2.641 46 R HA 0.204 4.542 4.340 -0.003 0.000 0.269 46 R C 0.213 176.864 176.300 0.586 0.000 1.074 46 R CA -0.255 56.133 56.100 0.482 0.000 1.133 46 R CB 0.068 30.533 30.300 0.276 0.000 1.029 46 R HN 0.608 nan 8.270 nan 0.000 0.488 47 F N 1.753 121.912 119.950 0.349 0.000 2.335 47 F HA 0.165 4.691 4.527 -0.002 0.000 0.296 47 F C 0.094 176.013 175.800 0.198 0.000 1.091 47 F CA 0.384 58.493 58.000 0.180 0.000 1.399 47 F CB 0.805 39.797 39.000 -0.014 0.000 1.067 47 F HN 0.189 nan 8.300 nan 0.000 0.520 48 V N 2.142 122.221 119.914 0.275 0.000 2.531 48 V HA 0.247 4.366 4.120 -0.003 0.000 0.301 48 V C -0.282 175.907 176.094 0.159 0.000 1.034 48 V CA -1.308 61.098 62.300 0.177 0.000 0.865 48 V CB 1.735 33.703 31.823 0.242 0.000 0.995 48 V HN -0.093 nan 8.190 nan 0.000 0.424 49 K N 2.911 123.390 120.400 0.132 0.000 2.138 49 K HA 0.342 4.661 4.320 -0.003 0.000 0.251 49 K C 0.723 177.383 176.600 0.099 0.000 1.015 49 K CA -0.736 55.625 56.287 0.123 0.000 0.917 49 K CB 0.802 33.380 32.500 0.129 0.000 1.021 49 K HN 0.406 nan 8.250 nan 0.000 0.485 50 K N 1.434 121.884 120.400 0.083 0.000 2.147 50 K HA -0.155 4.164 4.320 -0.003 0.000 0.205 50 K C 1.134 177.768 176.600 0.057 0.000 1.049 50 K CA 1.567 57.890 56.287 0.060 0.000 0.936 50 K CB -0.298 32.232 32.500 0.049 0.000 0.722 50 K HN 0.685 nan 8.250 nan 0.000 0.446 51 D N -0.638 119.813 120.400 0.084 0.000 2.352 51 D HA 0.015 4.653 4.640 -0.003 0.000 0.232 51 D C 1.166 177.487 176.300 0.036 0.000 1.055 51 D CA 0.828 54.882 54.000 0.090 0.000 0.891 51 D CB -0.012 40.890 40.800 0.170 0.000 0.897 51 D HN 0.273 nan 8.370 nan 0.000 0.529 52 G N -0.267 108.549 108.800 0.027 0.000 2.253 52 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.251 52 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.251 52 G C 0.249 175.124 174.900 -0.041 0.000 0.998 52 G CA 0.116 45.199 45.100 -0.029 0.000 0.621 52 G HN 0.564 nan 8.290 nan 0.000 0.524 53 H N 1.109 120.225 119.070 0.076 0.000 2.815 53 H HA 0.345 4.899 4.556 -0.003 0.000 0.350 53 H C 1.506 176.847 175.328 0.022 0.000 1.080 53 H CA 0.768 56.850 56.048 0.058 0.000 1.433 53 H CB 0.632 30.408 29.762 0.024 0.000 1.432 53 H HN 0.726 nan 8.280 nan 0.000 0.592 54 C N 2.786 122.138 119.300 0.086 0.000 2.539 54 C HA 0.197 4.656 4.460 -0.003 0.000 0.392 54 C C 1.222 176.166 174.990 -0.077 0.000 1.269 54 C CA -1.046 57.928 59.018 -0.074 0.000 2.250 54 C CB -0.138 27.478 27.740 -0.206 0.000 2.584 54 C HN 0.761 nan 8.230 nan 0.000 0.589 55 N N 1.868 120.509 118.700 -0.099 0.000 3.209 55 N HA 0.398 5.137 4.740 -0.003 0.000 0.309 55 N C -0.871 174.703 175.510 0.107 0.000 1.384 55 N CA -0.076 53.001 53.050 0.046 0.000 1.173 55 N CB -0.165 38.431 38.487 0.181 0.000 1.460 55 N HN 0.687 nan 8.380 nan 0.000 0.534 56 V N 1.261 121.171 119.914 -0.006 0.000 2.686 56 V HA 0.430 4.549 4.120 -0.003 0.000 0.306 56 V C -0.760 175.344 176.094 0.016 0.000 1.065 56 V CA -0.978 61.381 62.300 0.097 0.000 0.894 56 V CB 2.085 33.914 31.823 0.010 0.000 1.004 56 V HN 0.158 nan 8.190 nan 0.000 0.424 57 Q N 3.462 123.365 119.800 0.172 0.000 2.316 57 Q HA 0.595 4.933 4.340 -0.003 0.000 0.264 57 Q C -1.177 175.047 176.000 0.373 0.000 0.987 57 Q CA -0.628 55.213 55.803 0.064 0.000 0.852 57 Q CB 2.182 30.855 28.738 -0.110 0.000 1.287 57 Q HN 0.545 nan 8.270 nan 0.000 0.448 58 F N 3.160 123.186 119.950 0.127 0.000 2.411 58 F HA 0.465 4.991 4.527 -0.003 0.000 0.350 58 F C 0.821 176.723 175.800 0.169 0.000 1.114 58 F CA -1.491 56.635 58.000 0.210 0.000 1.135 58 F CB 0.263 39.372 39.000 0.182 0.000 1.120 58 F HN 0.396 nan 8.300 nan 0.000 0.495 59 I N 0.199 121.005 120.570 0.395 0.000 2.846 59 I HA 0.549 4.717 4.170 -0.003 0.000 0.307 59 I C -0.005 176.250 176.117 0.231 0.000 1.053 59 I CA -1.026 60.422 61.300 0.247 0.000 1.050 59 I CB 1.939 40.055 38.000 0.193 0.000 1.239 59 I HN 0.458 nan 8.210 nan 0.000 0.439 60 N N 1.945 120.736 118.700 0.152 0.000 2.740 60 N HA -0.139 4.599 4.740 -0.003 0.000 0.248 60 N C 0.607 176.189 175.510 0.120 0.000 1.062 60 N CA 0.863 53.990 53.050 0.129 0.000 0.704 60 N CB -1.160 37.410 38.487 0.139 0.000 0.968 60 N HN 0.604 nan 8.380 nan 0.000 0.547 61 V N -0.957 118.990 119.914 0.055 0.000 2.951 61 V HA 0.095 4.214 4.120 -0.003 0.000 0.255 61 V C 1.797 177.852 176.094 -0.064 0.000 1.088 61 V CA 1.717 63.964 62.300 -0.088 0.000 1.109 61 V CB -0.593 31.148 31.823 -0.136 0.000 0.724 61 V HN 0.864 nan 8.190 nan 0.000 0.471 62 G N -0.076 108.721 108.800 -0.005 0.000 2.593 62 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.237 62 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.237 62 G C -0.047 174.845 174.900 -0.013 0.000 1.312 62 G CA -0.047 45.053 45.100 0.001 0.000 0.896 62 G HN 0.866 nan 8.290 nan 0.000 0.574 63 E N 0.420 120.614 120.200 -0.010 0.000 2.324 63 E HA 0.683 5.031 4.350 -0.003 0.000 0.271 63 E C 1.033 177.618 176.600 -0.025 0.000 1.028 63 E CA 1.378 57.770 56.400 -0.012 0.000 0.890 63 E CB -0.313 29.384 29.700 -0.005 0.000 1.004 63 E HN 2.071 nan 8.360 nan 0.000 0.431 190 N N -0.105 118.585 118.700 -0.016 0.000 2.300 190 N HA 0.045 4.783 4.740 -0.003 0.000 0.179 190 N C 0.726 176.229 175.510 -0.012 0.000 1.016 190 N CA 1.575 54.618 53.050 -0.012 0.000 0.876 190 N CB 0.223 38.706 38.487 -0.005 0.000 0.979 190 N HN 0.835 nan 8.380 nan 0.000 0.432 191 E N 0.353 120.545 120.200 -0.012 0.000 2.115 191 E HA 0.266 4.614 4.350 -0.003 0.000 0.282 191 E C 0.849 177.427 176.600 -0.037 0.000 0.987 191 E CA -0.115 56.277 56.400 -0.014 0.000 0.797 191 E CB 1.152 30.852 29.700 0.001 0.000 1.086 191 E HN 0.416 nan 8.360 nan 0.000 0.397 192 T N 1.727 116.253 114.554 -0.045 0.000 3.040 192 T HA 0.255 4.604 4.350 -0.003 0.000 0.250 192 T C 0.753 175.388 174.700 -0.108 0.000 1.058 192 T CA -0.220 61.831 62.100 -0.082 0.000 0.988 192 T CB -0.065 68.765 68.868 -0.063 0.000 0.993 192 T HN 0.292 nan 8.240 nan 0.000 0.519 193 L N 2.105 123.280 121.223 -0.080 0.000 2.331 193 L HA 0.699 5.038 4.340 -0.003 0.000 0.278 193 L C -0.354 176.438 176.870 -0.130 0.000 1.106 193 L CA -0.839 53.932 54.840 -0.116 0.000 0.824 193 L CB 1.470 43.474 42.059 -0.092 0.000 1.142 193 L HN 0.060 nan 8.230 nan 0.000 0.443 194 V N 4.164 123.957 119.914 -0.202 0.000 2.888 194 V HA 0.525 4.643 4.120 -0.003 0.000 0.309 194 V C -1.192 174.888 176.094 -0.024 0.000 1.114 194 V CA -0.409 61.835 62.300 -0.094 0.000 0.940 194 V CB 2.335 34.046 31.823 -0.188 0.000 1.021 194 V HN 0.478 nan 8.190 nan 0.000 0.426 195 F N 3.285 123.430 119.950 0.325 0.000 2.470 195 F HA 0.628 5.153 4.527 -0.003 0.000 0.329 195 F C 0.943 177.101 175.800 0.597 0.000 1.072 195 F CA -0.223 58.041 58.000 0.440 0.000 0.989 195 F CB 2.200 41.371 39.000 0.284 0.000 1.193 195 F HN 0.672 nan 8.300 nan 0.000 0.481 196 S N -0.166 115.930 115.700 0.660 0.000 2.568 196 S HA -0.021 4.447 4.470 -0.003 0.000 0.282 196 S C 0.857 175.895 174.600 0.730 0.000 1.338 196 S CA -0.306 58.183 58.200 0.480 0.000 1.045 196 S CB 0.602 63.811 63.200 0.015 0.000 0.873 196 S HN 0.846 nan 8.310 nan 0.000 0.516 197 H N 2.867 122.337 119.070 0.666 0.000 2.387 197 H HA 0.038 4.592 4.556 -0.003 0.000 0.299 197 H C 0.161 175.756 175.328 0.446 0.000 1.090 197 H CA 1.892 58.163 56.048 0.371 0.000 1.332 197 H CB -0.033 29.783 29.762 0.091 0.000 1.386 197 H HN 0.755 nan 8.280 nan 0.000 0.516 198 N N -0.845 118.112 118.700 0.428 0.000 2.362 198 N HA 0.555 5.293 4.740 -0.003 0.000 0.299 198 N C -1.326 174.153 175.510 -0.052 0.000 1.170 198 N CA -0.210 52.956 53.050 0.192 0.000 0.825 198 N CB 2.106 40.662 38.487 0.116 0.000 1.299 198 N HN 0.341 nan 8.380 nan 0.000 0.502 199 A N 0.219 122.745 122.820 -0.490 0.000 2.281 199 A HA 0.809 5.127 4.320 -0.003 0.000 0.329 199 A C -0.462 177.004 177.584 -0.197 0.000 1.122 199 A CA -0.553 51.222 52.037 -0.436 0.000 0.850 199 A CB 0.580 19.115 19.000 -0.775 0.000 1.207 199 A HN 0.536 nan 8.150 nan 0.000 0.495 200 V N -1.667 118.168 119.914 -0.131 0.000 3.040 200 V HA 0.810 4.928 4.120 -0.003 0.000 0.312 200 V C -0.735 175.260 176.094 -0.165 0.000 1.115 200 V CA -0.767 61.409 62.300 -0.207 0.000 0.998 200 V CB 1.639 33.223 31.823 -0.397 0.000 1.042 200 V HN 0.735 nan 8.190 nan 0.000 0.433 201 I N 2.275 122.695 120.570 -0.249 0.000 2.436 201 I HA 0.893 5.061 4.170 -0.003 0.000 0.289 201 I C 0.083 175.903 176.117 -0.495 0.000 1.010 201 I CA -0.451 60.611 61.300 -0.398 0.000 1.098 201 I CB 1.726 39.358 38.000 -0.615 0.000 1.266 201 I HN 1.174 nan 8.210 nan 0.000 0.434 202 A N 6.629 129.216 122.820 -0.388 0.000 2.599 202 A HA 0.775 5.093 4.320 -0.003 0.000 0.290 202 A C -1.138 176.309 177.584 -0.228 0.000 1.101 202 A CA -0.729 51.121 52.037 -0.310 0.000 0.674 202 A CB 1.796 20.654 19.000 -0.238 0.000 1.277 202 A HN 0.484 nan 8.150 nan 0.000 0.419 203 M N 0.969 120.475 119.600 -0.158 0.000 2.217 203 M HA 0.433 4.911 4.480 -0.003 0.000 0.354 203 M C 0.118 176.365 176.300 -0.087 0.000 1.225 203 M CA 0.460 55.699 55.300 -0.102 0.000 1.137 203 M CB 0.375 32.941 32.600 -0.058 0.000 1.576 203 M HN 0.667 nan 8.290 nan 0.000 0.461 204 R N 2.170 122.624 120.500 -0.077 0.000 2.510 204 R HA 0.183 4.522 4.340 -0.003 0.000 0.294 204 R C -1.009 175.261 176.300 -0.051 0.000 1.056 204 R CA -0.264 55.797 56.100 -0.065 0.000 0.918 204 R CB 1.037 31.291 30.300 -0.077 0.000 1.187 204 R HN 0.774 nan 8.270 nan 0.000 0.437 205 D N 2.951 123.327 120.400 -0.039 0.000 2.723 205 D HA -0.195 4.443 4.640 -0.003 0.000 0.236 205 D C 0.713 176.998 176.300 -0.025 0.000 1.138 205 D CA 1.751 55.732 54.000 -0.030 0.000 0.676 205 D CB -0.881 39.898 40.800 -0.034 0.000 1.069 205 D HN 1.099 nan 8.370 nan 0.000 0.430 206 G N -0.607 108.181 108.800 -0.022 0.000 2.179 206 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.260 206 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.260 206 G C 0.199 175.092 174.900 -0.012 0.000 0.977 206 G CA 0.771 45.864 45.100 -0.011 0.000 0.641 206 G HN 0.494 nan 8.290 nan 0.000 0.533 207 K N -0.274 120.110 120.400 -0.028 0.000 2.270 207 K HA 0.656 4.975 4.320 -0.003 0.000 0.255 207 K C -0.632 175.933 176.600 -0.057 0.000 0.936 207 K CA -1.119 55.148 56.287 -0.032 0.000 0.809 207 K CB 2.532 35.006 32.500 -0.043 0.000 1.131 207 K HN 0.075 nan 8.250 nan 0.000 0.427 208 L N 3.108 124.300 121.223 -0.053 0.000 2.361 208 L HA 0.177 4.516 4.340 -0.003 0.000 0.278 208 L C -1.110 175.685 176.870 -0.124 0.000 1.113 208 L CA 0.224 55.002 54.840 -0.102 0.000 0.849 208 L CB 0.143 42.156 42.059 -0.077 0.000 1.155 208 L HN 0.693 nan 8.230 nan 0.000 0.452 209 C N 4.820 124.026 119.300 -0.156 0.000 2.634 209 C HA 0.532 4.990 4.460 -0.003 0.000 0.313 209 C C -0.285 174.644 174.990 -0.102 0.000 1.198 209 C CA -1.202 57.742 59.018 -0.125 0.000 1.605 209 C CB 1.431 29.102 27.740 -0.115 0.000 2.196 209 C HN 0.739 nan 8.230 nan 0.000 0.486 210 L N 3.629 124.870 121.223 0.029 0.000 2.292 210 L HA 0.706 5.044 4.340 -0.003 0.000 0.284 210 L C -0.376 176.590 176.870 0.159 0.000 1.065 210 L CA 0.520 55.445 54.840 0.142 0.000 0.806 210 L CB 0.232 42.502 42.059 0.352 0.000 1.175 210 L HN 0.725 nan 8.230 nan 0.000 0.431 211 M N 4.761 124.440 119.600 0.132 0.000 2.619 211 M HA 0.591 5.069 4.480 -0.003 0.000 0.297 211 M C -1.647 174.836 176.300 0.305 0.000 1.229 211 M CA -0.435 54.888 55.300 0.037 0.000 0.860 211 M CB 2.217 34.821 32.600 0.005 0.000 1.741 211 M HN 0.714 nan 8.290 nan 0.000 0.462 212 W N -0.283 121.087 121.300 0.116 0.000 3.137 212 W HA 0.786 5.445 4.660 -0.002 0.000 0.324 212 W C -1.723 174.776 176.519 -0.033 0.000 1.253 212 W CA -0.908 56.486 57.345 0.081 0.000 1.183 212 W CB 0.982 30.493 29.460 0.084 0.000 1.424 212 W HN 0.682 nan 8.180 nan 0.000 0.566 213 R N 1.816 122.265 120.500 -0.084 0.000 2.604 213 R HA 0.821 5.159 4.340 -0.003 0.000 0.287 213 R C -1.904 174.458 176.300 0.102 0.000 0.970 213 R CA -0.786 55.112 56.100 -0.337 0.000 0.946 213 R CB 2.241 31.909 30.300 -1.052 0.000 1.127 213 R HN 0.699 nan 8.270 nan 0.000 0.473 214 V N 2.623 122.576 119.914 0.065 0.000 2.876 214 V HA 0.891 5.010 4.120 -0.003 0.000 0.312 214 V C -0.762 175.395 176.094 0.106 0.000 1.085 214 V CA -0.158 62.162 62.300 0.032 0.000 0.945 214 V CB 2.064 33.752 31.823 -0.225 0.000 1.017 214 V HN 0.989 nan 8.190 nan 0.000 0.428 215 G N 2.657 111.474 108.800 0.028 0.000 2.695 215 G HA2 0.435 4.394 3.960 -0.003 0.000 0.290 215 G HA3 0.435 4.394 3.960 -0.003 0.000 0.290 215 G C -1.822 173.010 174.900 -0.114 0.000 1.410 215 G CA -0.730 44.362 45.100 -0.014 0.000 0.844 215 G HN 0.680 nan 8.290 nan 0.000 0.478 216 N N 0.598 119.265 118.700 -0.054 0.000 2.479 216 N HA 0.278 5.016 4.740 -0.003 0.000 0.261 216 N C 1.234 176.690 175.510 -0.090 0.000 0.979 216 N CA -0.733 52.290 53.050 -0.045 0.000 0.930 216 N CB 1.587 40.109 38.487 0.058 0.000 1.172 216 N HN 0.313 nan 8.380 nan 0.000 0.499 217 L N 1.572 122.634 121.223 -0.268 0.000 2.450 217 L HA -0.104 4.235 4.340 -0.003 0.000 0.224 217 L C 1.040 177.898 176.870 -0.020 0.000 1.149 217 L CA 0.859 55.409 54.840 -0.484 0.000 0.816 217 L CB -0.269 41.525 42.059 -0.441 0.000 0.932 217 L HN 0.633 nan 8.230 nan 0.000 0.449 218 Q N -1.530 118.362 119.800 0.153 0.000 2.587 218 Q HA 0.336 4.674 4.340 -0.003 0.000 0.293 218 Q C -0.577 175.538 176.000 0.190 0.000 1.083 218 Q CA -0.969 54.950 55.803 0.194 0.000 0.792 218 Q CB 1.255 30.019 28.738 0.043 0.000 1.484 218 Q HN -0.158 nan 8.270 nan 0.000 0.446 219 K N 1.201 121.586 120.400 -0.025 0.000 3.173 219 K HA 0.168 4.487 4.320 -0.003 0.000 0.255 219 K C -0.435 176.186 176.600 0.035 0.000 1.235 219 K CA -0.129 56.112 56.287 -0.077 0.000 1.250 219 K CB 0.295 32.631 32.500 -0.273 0.000 1.382 219 K HN 0.605 nan 8.250 nan 0.000 0.421 220 S N -0.775 114.971 115.700 0.077 0.000 2.652 220 S HA 0.230 4.698 4.470 -0.003 0.000 0.270 220 S C -0.177 174.556 174.600 0.221 0.000 1.243 220 S CA -0.790 57.461 58.200 0.084 0.000 0.999 220 S CB 0.629 63.858 63.200 0.047 0.000 0.973 220 S HN 0.353 nan 8.310 nan 0.000 0.544 221 H N 0.651 119.745 119.070 0.041 0.000 2.705 221 H HA 0.331 4.885 4.556 -0.002 0.000 0.291 221 H C -0.862 174.507 175.328 0.069 0.000 1.085 221 H CA -0.817 55.271 56.048 0.067 0.000 1.357 221 H CB 0.837 30.638 29.762 0.064 0.000 1.419 221 H HN 0.298 nan 8.280 nan 0.000 0.462 222 L N 6.070 127.401 121.223 0.180 0.000 2.282 222 L HA 0.139 4.477 4.340 -0.003 0.000 0.287 222 L C -0.628 176.331 176.870 0.148 0.000 1.075 222 L CA -0.301 54.619 54.840 0.134 0.000 0.839 222 L CB 0.215 42.331 42.059 0.094 0.000 1.219 222 L HN 0.339 nan 8.230 nan 0.000 0.434 223 V N 5.251 125.250 119.914 0.142 0.000 2.583 223 V HA 0.185 4.303 4.120 -0.003 0.000 0.287 223 V C 0.706 176.878 176.094 0.129 0.000 1.051 223 V CA -0.582 61.796 62.300 0.130 0.000 1.010 223 V CB 0.778 32.669 31.823 0.113 0.000 0.988 223 V HN 0.860 nan 8.190 nan 0.000 0.478 224 E N 1.158 121.431 120.200 0.122 0.000 2.297 224 E HA -0.231 4.118 4.350 -0.003 0.000 0.228 224 E C 0.328 177.062 176.600 0.225 0.000 1.213 224 E CA 0.399 56.876 56.400 0.129 0.000 0.712 224 E CB -0.757 28.996 29.700 0.088 0.000 1.202 224 E HN 0.943 nan 8.360 nan 0.000 0.376 225 A N 1.476 124.426 122.820 0.216 0.000 2.401 225 A HA 0.543 4.861 4.320 -0.003 0.000 0.259 225 A C 0.011 177.781 177.584 0.311 0.000 1.103 225 A CA 0.401 52.575 52.037 0.229 0.000 0.789 225 A CB 0.200 19.289 19.000 0.148 0.000 1.035 225 A HN 0.495 nan 8.150 nan 0.000 0.491 226 H N -1.789 117.352 119.070 0.119 0.000 3.037 226 H HA 0.673 5.227 4.556 -0.003 0.000 0.355 226 H C -0.939 174.488 175.328 0.166 0.000 1.263 226 H CA -0.851 55.279 56.048 0.137 0.000 1.129 226 H CB 1.162 31.012 29.762 0.146 0.000 1.861 226 H HN 0.761 nan 8.280 nan 0.000 0.546 227 V N -0.229 119.773 119.914 0.147 0.000 2.815 227 V HA 0.833 4.951 4.120 -0.003 0.000 0.314 227 V C -0.256 175.968 176.094 0.217 0.000 1.064 227 V CA -0.952 61.454 62.300 0.178 0.000 0.952 227 V CB 1.817 33.810 31.823 0.284 0.000 1.020 227 V HN 0.963 nan 8.190 nan 0.000 0.439 228 R N 1.527 122.150 120.500 0.206 0.000 2.817 228 R HA 0.946 5.285 4.340 -0.003 0.000 0.268 228 R C -1.089 175.302 176.300 0.152 0.000 1.027 228 R CA -0.380 55.824 56.100 0.173 0.000 0.928 228 R CB 2.413 32.763 30.300 0.083 0.000 1.228 228 R HN 1.204 nan 8.270 nan 0.000 0.469 229 A N 1.141 124.009 122.820 0.080 0.000 2.520 229 A HA 0.545 4.864 4.320 -0.003 0.000 0.298 229 A C -1.635 175.889 177.584 -0.100 0.000 1.051 229 A CA -0.691 51.300 52.037 -0.076 0.000 0.690 229 A CB 2.065 20.985 19.000 -0.133 0.000 1.281 229 A HN 0.577 nan 8.150 nan 0.000 0.402 230 Q N 0.833 120.545 119.800 -0.146 0.000 2.331 230 Q HA 0.496 4.834 4.340 -0.003 0.000 0.272 230 Q C -1.369 174.557 176.000 -0.124 0.000 1.062 230 Q CA -0.651 55.081 55.803 -0.118 0.000 0.806 230 Q CB 2.968 31.650 28.738 -0.093 0.000 1.312 230 Q HN 0.725 nan 8.270 nan 0.000 0.431 231 L N 3.381 124.535 121.223 -0.116 0.000 2.319 231 L HA 0.345 4.683 4.340 -0.003 0.000 0.280 231 L C -1.163 175.674 176.870 -0.056 0.000 1.099 231 L CA -0.204 54.580 54.840 -0.093 0.000 0.828 231 L CB 0.415 42.384 42.059 -0.150 0.000 1.150 231 L HN 0.450 nan 8.230 nan 0.000 0.442 232 L N 6.750 127.963 121.223 -0.018 0.000 2.287 232 L HA 0.561 4.899 4.340 -0.003 0.000 0.287 232 L C -0.460 176.422 176.870 0.020 0.000 1.022 232 L CA -0.564 54.268 54.840 -0.012 0.000 0.814 232 L CB 1.188 43.236 42.059 -0.019 0.000 1.217 232 L HN 0.630 nan 8.230 nan 0.000 0.420 233 K N 1.018 121.422 120.400 0.007 0.000 2.607 233 K HA 0.543 4.861 4.320 -0.003 0.000 0.287 233 K C -1.048 175.559 176.600 0.011 0.000 0.996 233 K CA -0.854 55.449 56.287 0.027 0.000 0.876 233 K CB 1.608 34.130 32.500 0.036 0.000 1.496 233 K HN 0.444 nan 8.250 nan 0.000 0.415 234 S N 0.699 116.421 115.700 0.038 0.000 2.632 234 S HA 0.577 5.045 4.470 -0.003 0.000 0.271 234 S C -0.239 174.386 174.600 0.042 0.000 1.260 234 S CA -0.750 57.474 58.200 0.040 0.000 1.010 234 S CB 1.306 64.594 63.200 0.147 0.000 0.965 234 S HN 0.731 nan 8.310 nan 0.000 0.534 235 R N 0.301 120.815 120.500 0.025 0.000 2.643 235 R HA 0.528 4.867 4.340 -0.003 0.000 0.269 235 R C -1.842 174.494 176.300 0.061 0.000 1.037 235 R CA -0.739 55.381 56.100 0.033 0.000 0.894 235 R CB 1.086 31.383 30.300 -0.005 0.000 1.238 235 R HN 0.649 nan 8.270 nan 0.000 0.459 236 I N 3.054 123.668 120.570 0.073 0.000 2.362 236 I HA 0.209 4.378 4.170 -0.003 0.000 0.289 236 I C 0.907 177.049 176.117 0.041 0.000 0.994 236 I CA -0.491 60.857 61.300 0.079 0.000 1.158 236 I CB 1.209 39.260 38.000 0.086 0.000 1.315 236 I HN 0.743 nan 8.210 nan 0.000 0.451 237 T N 1.495 116.067 114.554 0.031 0.000 2.828 237 T HA 0.128 4.476 4.350 -0.003 0.000 0.290 237 T C 1.432 176.145 174.700 0.021 0.000 1.019 237 T CA 0.035 62.146 62.100 0.018 0.000 1.031 237 T CB 0.852 69.725 68.868 0.009 0.000 1.001 237 T HN 0.667 nan 8.240 nan 0.000 0.531 238 S N 0.226 115.935 115.700 0.014 0.000 2.419 238 S HA -0.157 4.311 4.470 -0.003 0.000 0.235 238 S C 1.343 175.951 174.600 0.014 0.000 1.019 238 S CA 1.177 59.386 58.200 0.013 0.000 0.982 238 S CB -0.718 62.488 63.200 0.010 0.000 0.789 238 S HN 0.820 nan 8.310 nan 0.000 0.490 239 E N 1.056 121.265 120.200 0.014 0.000 2.502 239 E HA 0.349 4.697 4.350 -0.003 0.000 0.194 239 E C 1.348 177.960 176.600 0.020 0.000 1.062 239 E CA 0.513 56.921 56.400 0.014 0.000 0.867 239 E CB -0.398 29.309 29.700 0.012 0.000 0.888 239 E HN 0.677 nan 8.360 nan 0.000 0.510 240 G N 1.191 110.007 108.800 0.027 0.000 2.141 240 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.242 240 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.242 240 G C 0.008 174.942 174.900 0.055 0.000 0.982 240 G CA 0.182 45.304 45.100 0.037 0.000 0.662 240 G HN 0.356 nan 8.290 nan 0.000 0.527 241 E N 0.066 120.295 120.200 0.049 0.000 2.316 241 E HA 0.440 4.788 4.350 -0.003 0.000 0.275 241 E C -0.334 176.323 176.600 0.095 0.000 1.029 241 E CA -0.987 55.448 56.400 0.059 0.000 0.871 241 E CB 0.292 30.005 29.700 0.022 0.000 1.022 241 E HN 0.355 nan 8.360 nan 0.000 0.418 242 Y N 5.886 126.185 120.300 -0.002 0.000 2.327 242 Y HA 0.359 4.908 4.550 -0.003 0.000 0.336 242 Y C -0.917 174.982 175.900 -0.003 0.000 1.035 242 Y CA -0.819 57.280 58.100 -0.002 0.000 1.165 242 Y CB 0.479 38.938 38.460 -0.001 0.000 1.181 242 Y HN 0.398 nan 8.280 nan 0.000 0.494 243 I N 10.118 130.379 120.570 -0.516 0.000 2.359 243 I HA 0.261 4.429 4.170 -0.003 0.000 0.284 243 I C -1.930 173.796 176.117 -0.653 0.000 1.018 243 I CA -2.083 58.917 61.300 -0.501 0.000 1.173 243 I CB 1.774 39.650 38.000 -0.207 0.000 1.326 243 I HN 0.534 nan 8.210 nan 0.000 0.462 244 P HA -0.089 nan 4.420 nan 0.000 0.217 244 P C -0.039 177.165 177.300 -0.159 0.000 1.150 244 P CA 0.956 63.797 63.100 -0.433 0.000 0.832 244 P CB 0.332 31.882 31.700 -0.249 0.000 0.787 245 L N -0.449 120.683 121.223 -0.152 0.000 2.471 245 L HA 0.440 4.778 4.340 -0.003 0.000 0.263 245 L C -1.452 175.367 176.870 -0.084 0.000 0.985 245 L CA -0.865 53.925 54.840 -0.085 0.000 0.868 245 L CB 1.209 43.230 42.059 -0.063 0.000 1.203 245 L HN -0.338 nan 8.230 nan 0.000 0.429 246 D N 3.286 123.645 120.400 -0.068 0.000 2.274 246 D HA 0.309 4.948 4.640 -0.003 0.000 0.239 246 D C -0.845 175.425 176.300 -0.051 0.000 1.104 246 D CA 0.141 54.105 54.000 -0.060 0.000 0.840 246 D CB 1.118 41.887 40.800 -0.051 0.000 1.100 246 D HN 0.555 nan 8.370 nan 0.000 0.477 247 Q N 3.516 123.284 119.800 -0.054 0.000 2.431 247 Q HA 0.403 4.742 4.340 -0.003 0.000 0.249 247 Q C -0.425 175.540 176.000 -0.057 0.000 1.025 247 Q CA -0.486 55.284 55.803 -0.056 0.000 0.835 247 Q CB 1.525 30.229 28.738 -0.056 0.000 1.207 247 Q HN 0.465 nan 8.270 nan 0.000 0.490 248 I N 2.216 122.749 120.570 -0.062 0.000 2.307 248 I HA 0.150 4.318 4.170 -0.003 0.000 0.289 248 I C -0.205 175.869 176.117 -0.071 0.000 1.021 248 I CA -0.597 60.666 61.300 -0.062 0.000 1.224 248 I CB 1.031 38.993 38.000 -0.063 0.000 1.376 248 I HN 0.405 nan 8.210 nan 0.000 0.470 249 D N 6.319 126.681 120.400 -0.062 0.000 2.424 249 D HA 0.308 4.947 4.640 -0.003 0.000 0.244 249 D C -0.276 175.990 176.300 -0.057 0.000 1.134 249 D CA 0.508 54.472 54.000 -0.059 0.000 0.881 249 D CB 0.985 41.751 40.800 -0.058 0.000 1.191 249 D HN 0.322 nan 8.370 nan 0.000 0.445 250 I N 2.530 123.057 120.570 -0.073 0.000 2.412 250 I HA 0.138 4.306 4.170 -0.003 0.000 0.296 250 I C 0.059 176.182 176.117 0.009 0.000 0.987 250 I CA -0.872 60.347 61.300 -0.135 0.000 1.180 250 I CB 1.408 39.223 38.000 -0.310 0.000 1.340 250 I HN 0.288 nan 8.210 nan 0.000 0.455 251 N N 5.812 124.594 118.700 0.137 0.000 2.427 251 N HA 0.063 4.802 4.740 -0.003 0.000 0.269 251 N C 0.092 175.798 175.510 0.326 0.000 1.235 251 N CA 0.028 53.223 53.050 0.243 0.000 0.934 251 N CB 0.911 39.536 38.487 0.231 0.000 1.121 251 N HN 0.423 nan 8.380 nan 0.000 0.480 252 V N 0.942 121.004 119.914 0.247 0.000 3.070 252 V HA 0.564 4.682 4.120 -0.003 0.000 0.345 252 V C 1.041 177.232 176.094 0.162 0.000 1.403 252 V CA 0.052 62.477 62.300 0.209 0.000 1.155 252 V CB -0.018 31.947 31.823 0.236 0.000 1.140 252 V HN 0.664 nan 8.190 nan 0.000 0.505 253 G N 0.227 109.127 108.800 0.168 0.000 2.154 253 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.186 253 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.186 253 G C 0.282 175.270 174.900 0.146 0.000 1.000 253 G CA 0.229 45.403 45.100 0.124 0.000 0.664 253 G HN 0.583 nan 8.290 nan 0.000 0.513 254 F N 1.743 121.735 119.950 0.070 0.000 2.087 254 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 254 F C 2.073 177.895 175.800 0.036 0.000 1.100 254 F CA 2.596 60.632 58.000 0.060 0.000 1.226 254 F CB 0.042 39.080 39.000 0.064 0.000 0.983 254 F HN 0.238 nan 8.300 nan 0.000 0.479 255 D N -0.757 119.653 120.400 0.017 0.000 2.264 255 D HA -0.106 4.532 4.640 -0.003 0.000 0.208 255 D C 2.184 178.392 176.300 -0.153 0.000 0.966 255 D CA 1.501 55.435 54.000 -0.110 0.000 0.864 255 D CB -0.119 40.714 40.800 0.055 0.000 0.933 255 D HN 0.448 nan 8.370 nan 0.000 0.499 256 S N -1.386 114.255 115.700 -0.098 0.000 2.540 256 S HA 0.335 4.803 4.470 -0.003 0.000 0.218 256 S C 1.625 176.164 174.600 -0.102 0.000 0.977 256 S CA 0.537 58.686 58.200 -0.086 0.000 0.918 256 S CB 1.112 64.287 63.200 -0.041 0.000 0.806 256 S HN 0.230 nan 8.310 nan 0.000 0.496 257 G N 2.332 111.049 108.800 -0.139 0.000 2.175 257 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.244 257 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.244 257 G C 0.554 175.439 174.900 -0.026 0.000 0.982 257 G CA 0.215 45.249 45.100 -0.110 0.000 0.641 257 G HN 1.049 nan 8.290 nan 0.000 0.527 258 I N -0.863 119.706 120.570 -0.002 0.000 3.684 258 I HA 0.247 4.416 4.170 -0.003 0.000 0.304 258 I C 1.826 177.981 176.117 0.063 0.000 1.278 258 I CA 0.869 62.184 61.300 0.025 0.000 1.272 258 I CB -0.028 37.977 38.000 0.008 0.000 1.029 258 I HN 0.101 nan 8.210 nan 0.000 0.458 259 D N 1.720 122.184 120.400 0.107 0.000 2.350 259 D HA -0.154 4.484 4.640 -0.003 0.000 0.216 259 D C 0.671 177.088 176.300 0.196 0.000 0.968 259 D CA 0.424 54.531 54.000 0.178 0.000 0.894 259 D CB -0.161 40.808 40.800 0.281 0.000 0.909 259 D HN 0.468 nan 8.370 nan 0.000 0.520 260 R N 0.822 121.411 120.500 0.148 0.000 2.308 260 R HA 0.535 4.874 4.340 -0.003 0.000 0.305 260 R C 0.318 176.698 176.300 0.134 0.000 1.053 260 R CA -0.444 55.752 56.100 0.159 0.000 0.957 260 R CB 1.403 31.759 30.300 0.092 0.000 1.022 260 R HN 0.250 nan 8.270 nan 0.000 0.461 261 I N -1.128 119.536 120.570 0.155 0.000 2.846 261 I HA 0.550 4.718 4.170 -0.003 0.000 0.307 261 I C -1.018 175.225 176.117 0.209 0.000 1.053 261 I CA -1.123 60.262 61.300 0.141 0.000 1.050 261 I CB 1.914 39.968 38.000 0.091 0.000 1.239 261 I HN 0.369 nan 8.210 nan 0.000 0.439 262 F N 5.973 125.942 119.950 0.032 0.000 2.366 262 F HA 0.570 5.096 4.527 -0.003 0.000 0.366 262 F C -1.391 174.441 175.800 0.054 0.000 1.096 262 F CA -1.398 56.623 58.000 0.034 0.000 1.060 262 F CB 1.347 40.362 39.000 0.024 0.000 1.282 262 F HN 0.453 nan 8.300 nan 0.000 0.450 263 L N 8.009 129.083 121.223 -0.248 0.000 2.259 263 L HA 0.468 4.806 4.340 -0.003 0.000 0.288 263 L C -0.609 176.084 176.870 -0.295 0.000 1.051 263 L CA 0.221 54.940 54.840 -0.202 0.000 0.824 263 L CB 0.698 42.726 42.059 -0.051 0.000 1.206 263 L HN 0.586 nan 8.230 nan 0.000 0.429 264 V N 2.170 121.931 119.914 -0.256 0.000 3.430 264 V HA 0.334 4.452 4.120 -0.003 0.000 0.211 264 V C 0.798 176.996 176.094 0.172 0.000 1.173 264 V CA 0.775 63.036 62.300 -0.065 0.000 1.310 264 V CB 0.342 32.126 31.823 -0.066 0.000 1.361 264 V HN 0.780 nan 8.190 nan 0.000 0.512 265 S N 0.957 116.771 115.700 0.191 0.000 2.654 265 S HA 0.536 5.004 4.470 -0.003 0.000 0.283 265 S C -2.847 171.745 174.600 -0.014 0.000 1.180 265 S CA -1.366 56.905 58.200 0.118 0.000 1.021 265 S CB 0.963 64.286 63.200 0.205 0.000 1.018 265 S HN 0.187 nan 8.310 nan 0.000 0.532 266 P HA 0.182 nan 4.420 nan 0.000 0.262 266 P C -0.898 176.351 177.300 -0.084 0.000 1.182 266 P CA 0.372 63.450 63.100 -0.037 0.000 0.761 266 P CB 0.150 31.852 31.700 0.003 0.000 0.795 267 I N 2.294 122.816 120.570 -0.080 0.000 2.412 267 I HA 0.184 4.352 4.170 -0.003 0.000 0.296 267 I C 0.393 176.405 176.117 -0.175 0.000 0.987 267 I CA -0.459 60.770 61.300 -0.118 0.000 1.180 267 I CB 1.670 39.617 38.000 -0.088 0.000 1.340 267 I HN 0.145 nan 8.210 nan 0.000 0.455 268 T N 6.646 121.080 114.554 -0.201 0.000 2.723 268 T HA 0.360 4.709 4.350 -0.003 0.000 0.297 268 T C 0.234 174.764 174.700 -0.284 0.000 0.925 268 T CA -0.357 61.595 62.100 -0.248 0.000 1.030 268 T CB 0.059 68.834 68.868 -0.155 0.000 0.905 268 T HN 0.164 nan 8.240 nan 0.000 0.502 269 I N 4.108 124.398 120.570 -0.467 0.000 2.474 269 I HA 0.255 4.424 4.170 -0.003 0.000 0.287 269 I C 0.216 175.872 176.117 -0.768 0.000 1.048 269 I CA -0.504 60.406 61.300 -0.649 0.000 1.383 269 I CB 0.877 38.308 38.000 -0.948 0.000 1.412 269 I HN 0.273 nan 8.210 nan 0.000 0.531 270 V N 6.218 125.844 119.914 -0.480 0.000 2.407 270 V HA 0.209 4.328 4.120 -0.003 0.000 0.291 270 V C -0.441 175.565 176.094 -0.148 0.000 1.018 270 V CA -0.705 61.416 62.300 -0.300 0.000 0.842 270 V CB 1.548 33.268 31.823 -0.172 0.000 0.996 270 V HN 0.721 nan 8.190 nan 0.000 0.426 271 H N 3.464 122.447 119.070 -0.145 0.000 2.597 271 H HA 0.402 4.957 4.556 -0.002 0.000 0.303 271 H C -0.027 175.308 175.328 0.013 0.000 1.057 271 H CA -0.330 55.732 56.048 0.024 0.000 1.261 271 H CB 0.964 30.852 29.762 0.209 0.000 1.397 271 H HN 0.756 nan 8.280 nan 0.000 0.461 272 E N 5.457 125.430 120.200 -0.377 0.000 2.324 272 E HA 0.106 4.454 4.350 -0.003 0.000 0.271 272 E C -0.396 175.883 176.600 -0.536 0.000 1.028 272 E CA -0.433 55.762 56.400 -0.341 0.000 0.890 272 E CB 0.520 30.108 29.700 -0.188 0.000 1.004 272 E HN 0.694 nan 8.360 nan 0.000 0.431 273 I N 6.224 126.615 120.570 -0.299 0.000 2.260 273 I HA 0.057 4.225 4.170 -0.003 0.000 0.297 273 I C 0.136 176.253 176.117 0.000 0.000 1.143 273 I CA -0.384 60.828 61.300 -0.148 0.000 1.271 273 I CB -0.256 37.753 38.000 0.014 0.000 1.461 273 I HN 0.528 nan 8.210 nan 0.000 0.530 274 D N 4.925 125.268 120.400 -0.095 0.000 2.588 274 D HA 0.098 4.737 4.640 -0.003 0.000 0.268 274 D C 1.121 177.088 176.300 -0.555 0.000 1.176 274 D CA -0.558 53.343 54.000 -0.164 0.000 1.080 274 D CB 0.455 41.162 40.800 -0.156 0.000 1.186 274 D HN 0.299 nan 8.370 nan 0.000 0.619 275 E N -0.002 119.671 120.200 -0.878 0.000 2.267 275 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 275 E C 0.299 176.562 176.600 -0.563 0.000 0.998 275 E CA 1.249 56.876 56.400 -1.288 0.000 0.830 275 E CB -0.545 28.684 29.700 -0.786 0.000 0.751 275 E HN 0.479 nan 8.360 nan 0.000 0.491 276 D N 0.732 120.958 120.400 -0.291 0.000 2.349 276 D HA 0.004 4.642 4.640 -0.003 0.000 0.215 276 D C 0.345 176.631 176.300 -0.022 0.000 1.016 276 D CA 0.257 54.188 54.000 -0.115 0.000 0.870 276 D CB 0.172 40.936 40.800 -0.060 0.000 0.917 276 D HN 0.100 nan 8.370 nan 0.000 0.524 277 S N 1.220 116.920 115.700 -0.001 0.000 2.565 277 S HA 0.147 4.615 4.470 -0.003 0.000 0.276 277 S C -1.629 173.046 174.600 0.125 0.000 1.326 277 S CA -1.300 56.994 58.200 0.157 0.000 1.045 277 S CB 1.598 64.948 63.200 0.250 0.000 0.918 277 S HN -0.223 nan 8.310 nan 0.000 0.505 278 P HA -0.034 nan 4.420 nan 0.000 0.223 278 P C 0.631 177.937 177.300 0.010 0.000 1.144 278 P CA 1.086 64.189 63.100 0.004 0.000 0.783 278 P CB 0.027 31.672 31.700 -0.091 0.000 0.771 279 L N -3.921 117.356 121.223 0.089 0.000 2.607 279 L HA 0.097 4.435 4.340 -0.003 0.000 0.228 279 L C 2.054 179.035 176.870 0.185 0.000 1.123 279 L CA -0.091 54.805 54.840 0.094 0.000 0.890 279 L CB -0.683 41.449 42.059 0.122 0.000 1.103 279 L HN -0.102 nan 8.230 nan 0.000 0.468 280 Y N 1.881 122.212 120.300 0.051 0.000 2.173 280 Y HA -0.350 4.199 4.550 -0.003 0.000 0.282 280 Y C 1.784 177.720 175.900 0.060 0.000 1.192 280 Y CA 1.952 60.081 58.100 0.048 0.000 1.176 280 Y CB -0.148 38.331 38.460 0.030 0.000 0.969 280 Y HN 0.227 nan 8.280 nan 0.000 0.519 281 D N -0.567 119.860 120.400 0.045 0.000 2.340 281 D HA 0.154 4.793 4.640 -0.003 0.000 0.217 281 D C -0.612 175.692 176.300 0.008 0.000 1.081 281 D CA 0.042 54.011 54.000 -0.051 0.000 0.842 281 D CB -0.045 40.749 40.800 -0.010 0.000 0.934 281 D HN 0.152 nan 8.370 nan 0.000 0.511 282 L N 1.224 122.496 121.223 0.081 0.000 2.264 282 L HA 0.359 4.698 4.340 -0.003 0.000 0.289 282 L C 0.662 177.639 176.870 0.179 0.000 1.044 282 L CA -0.714 54.204 54.840 0.130 0.000 0.807 282 L CB 1.442 43.617 42.059 0.193 0.000 1.192 282 L HN 0.001 nan 8.230 nan 0.000 0.425 283 S N 2.051 117.757 115.700 0.010 0.000 2.707 283 S HA 0.235 4.703 4.470 -0.003 0.000 0.276 283 S C 0.931 175.173 174.600 -0.598 0.000 1.179 283 S CA -0.669 57.397 58.200 -0.223 0.000 0.992 283 S CB 1.762 64.844 63.200 -0.197 0.000 1.030 283 S HN 0.720 nan 8.310 nan 0.000 0.554 284 K N 0.220 119.827 120.400 -1.322 0.000 2.063 284 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 284 K C 2.308 178.623 176.600 -0.476 0.000 1.048 284 K CA 1.732 57.258 56.287 -1.269 0.000 0.928 284 K CB -0.419 31.164 32.500 -1.529 0.000 0.713 284 K HN 0.752 nan 8.250 nan 0.000 0.442 285 Q N 0.351 119.937 119.800 -0.356 0.000 2.061 285 Q HA -0.205 4.134 4.340 -0.003 0.000 0.204 285 Q C 1.461 177.395 176.000 -0.110 0.000 0.984 285 Q CA 2.061 57.753 55.803 -0.185 0.000 0.846 285 Q CB 0.018 28.669 28.738 -0.146 0.000 0.902 285 Q HN 0.404 nan 8.270 nan 0.000 0.421 286 D N 0.370 120.716 120.400 -0.090 0.000 2.087 286 D HA -0.190 4.449 4.640 -0.003 0.000 0.192 286 D C 1.956 178.285 176.300 0.049 0.000 0.993 286 D CA 1.273 55.272 54.000 -0.003 0.000 0.828 286 D CB -0.230 40.588 40.800 0.030 0.000 0.968 286 D HN 0.318 nan 8.370 nan 0.000 0.448 287 I N 1.527 122.142 120.570 0.075 0.000 2.163 287 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 287 I C 1.819 177.942 176.117 0.010 0.000 1.085 287 I CA 1.271 62.652 61.300 0.135 0.000 1.347 287 I CB -0.887 37.265 38.000 0.253 0.000 1.044 287 I HN -0.052 nan 8.210 nan 0.000 0.408 288 D N 0.873 121.256 120.400 -0.028 0.000 2.190 288 D HA -0.186 4.453 4.640 -0.003 0.000 0.200 288 D C 1.724 177.997 176.300 -0.045 0.000 0.992 288 D CA 1.207 55.179 54.000 -0.046 0.000 0.854 288 D CB -0.395 40.367 40.800 -0.063 0.000 0.936 288 D HN 0.502 nan 8.370 nan 0.000 0.462 289 N N -0.581 118.100 118.700 -0.032 0.000 2.280 289 N HA 0.181 4.919 4.740 -0.003 0.000 0.192 289 N C 0.190 175.689 175.510 -0.018 0.000 1.109 289 N CA -0.363 52.673 53.050 -0.023 0.000 0.855 289 N CB 0.852 39.333 38.487 -0.010 0.000 0.974 289 N HN 0.021 nan 8.380 nan 0.000 0.482 290 A N 1.016 123.816 122.820 -0.033 0.000 2.256 290 A HA 0.267 4.585 4.320 -0.003 0.000 0.318 290 A C 0.097 177.601 177.584 -0.134 0.000 1.103 290 A CA -0.459 51.570 52.037 -0.014 0.000 0.860 290 A CB 0.617 19.695 19.000 0.131 0.000 1.182 290 A HN 0.265 nan 8.150 nan 0.000 0.501 291 D N -0.956 119.398 120.400 -0.077 0.000 2.540 291 D HA 0.127 4.765 4.640 -0.003 0.000 0.229 291 D C -0.110 176.137 176.300 -0.088 0.000 1.250 291 D CA -0.287 53.650 54.000 -0.105 0.000 0.817 291 D CB -0.678 40.105 40.800 -0.028 0.000 1.060 291 D HN 0.316 nan 8.370 nan 0.000 0.508 292 F N 1.013 120.965 119.950 0.003 0.000 2.390 292 F HA 0.653 5.179 4.527 -0.002 0.000 0.307 292 F C 0.257 176.047 175.800 -0.017 0.000 1.227 292 F CA -1.097 56.900 58.000 -0.005 0.000 1.179 292 F CB 0.456 39.457 39.000 0.001 0.000 1.280 292 F HN -0.137 nan 8.300 nan 0.000 0.548 293 E N 1.145 121.516 120.200 0.286 0.000 2.256 293 E HA 0.483 4.831 4.350 -0.003 0.000 0.268 293 E C -1.733 174.954 176.600 0.146 0.000 0.877 293 E CA -0.715 55.761 56.400 0.126 0.000 0.757 293 E CB 1.578 31.284 29.700 0.010 0.000 1.183 293 E HN 0.747 nan 8.360 nan 0.000 0.418 294 I N 4.622 125.252 120.570 0.099 0.000 2.330 294 I HA 0.265 4.434 4.170 -0.003 0.000 0.289 294 I C -0.408 175.597 176.117 -0.187 0.000 1.001 294 I CA -0.951 60.332 61.300 -0.029 0.000 1.193 294 I CB 1.585 39.581 38.000 -0.006 0.000 1.345 294 I HN 0.300 nan 8.210 nan 0.000 0.461 295 V N 7.191 126.972 119.914 -0.223 0.000 2.567 295 V HA 0.391 4.510 4.120 -0.003 0.000 0.289 295 V C 0.124 175.978 176.094 -0.401 0.000 1.049 295 V CA -0.556 61.559 62.300 -0.309 0.000 0.969 295 V CB 1.783 33.480 31.823 -0.210 0.000 0.995 295 V HN 0.537 nan 8.190 nan 0.000 0.471 296 V N 3.251 122.820 119.914 -0.576 0.000 2.769 296 V HA 0.783 4.901 4.120 -0.003 0.000 0.312 296 V C -0.709 175.125 176.094 -0.433 0.000 1.061 296 V CA -0.694 61.235 62.300 -0.619 0.000 0.931 296 V CB 1.878 33.031 31.823 -1.116 0.000 1.010 296 V HN 0.673 nan 8.190 nan 0.000 0.433 297 I N 3.556 124.105 120.570 -0.035 0.000 2.802 297 I HA 0.628 4.796 4.170 -0.003 0.000 0.298 297 I C -1.519 174.797 176.117 0.332 0.000 1.176 297 I CA -0.769 60.619 61.300 0.146 0.000 1.025 297 I CB 2.439 40.458 38.000 0.031 0.000 1.243 297 I HN 0.661 nan 8.210 nan 0.000 0.424 298 L N 5.018 126.425 121.223 0.307 0.000 2.406 298 L HA 0.578 4.916 4.340 -0.003 0.000 0.272 298 L C -1.187 175.689 176.870 0.011 0.000 0.980 298 L CA 0.124 55.044 54.840 0.133 0.000 0.831 298 L CB 1.674 43.784 42.059 0.084 0.000 1.253 298 L HN 0.564 nan 8.230 nan 0.000 0.406 299 E N 3.001 123.113 120.200 -0.147 0.000 2.277 299 E HA 0.889 5.238 4.350 -0.003 0.000 0.266 299 E C -0.522 176.072 176.600 -0.010 0.000 0.901 299 E CA -0.659 55.675 56.400 -0.111 0.000 0.782 299 E CB 2.258 31.852 29.700 -0.176 0.000 1.228 299 E HN 0.909 nan 8.360 nan 0.000 0.424 300 G N 0.857 109.708 108.800 0.084 0.000 2.325 300 G HA2 0.357 4.316 3.960 -0.003 0.000 0.295 300 G HA3 0.357 4.316 3.960 -0.003 0.000 0.295 300 G C -1.812 173.153 174.900 0.107 0.000 1.274 300 G CA -0.884 44.303 45.100 0.145 0.000 0.857 300 G HN 0.400 nan 8.290 nan 0.000 0.499 301 M N 1.048 120.710 119.600 0.103 0.000 2.259 301 M HA 0.630 5.108 4.480 -0.003 0.000 0.304 301 M C -0.896 175.453 176.300 0.081 0.000 1.019 301 M CA -0.738 54.611 55.300 0.081 0.000 0.922 301 M CB 1.996 34.641 32.600 0.076 0.000 1.600 301 M HN 0.360 nan 8.290 nan 0.000 0.433 302 V N 4.888 124.841 119.914 0.066 0.000 2.470 302 V HA 0.028 4.146 4.120 -0.003 0.000 0.276 302 V C 1.099 177.227 176.094 0.057 0.000 1.040 302 V CA 0.267 62.606 62.300 0.066 0.000 1.008 302 V CB 0.948 32.799 31.823 0.046 0.000 0.990 302 V HN 1.041 nan 8.190 nan 0.000 0.477 303 E N 5.064 125.308 120.200 0.073 0.000 2.023 303 E HA -0.230 4.119 4.350 -0.003 0.000 0.196 303 E C 2.050 178.653 176.600 0.004 0.000 1.003 303 E CA 1.788 58.218 56.400 0.051 0.000 0.809 303 E CB -0.016 29.730 29.700 0.077 0.000 0.755 303 E HN 0.850 nan 8.360 nan 0.000 0.449 304 A N 0.054 122.856 122.820 -0.029 0.000 2.014 304 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 304 A C 2.274 179.848 177.584 -0.017 0.000 1.163 304 A CA 1.927 53.940 52.037 -0.041 0.000 0.652 304 A CB -0.545 18.414 19.000 -0.068 0.000 0.808 304 A HN 0.511 nan 8.150 nan 0.000 0.449 305 T N -4.938 109.613 114.554 -0.005 0.000 3.040 305 T HA 0.476 4.825 4.350 -0.003 0.000 0.250 305 T C 0.863 175.568 174.700 0.008 0.000 1.058 305 T CA 1.007 63.107 62.100 0.000 0.000 0.988 305 T CB -0.089 68.781 68.868 0.002 0.000 0.993 305 T HN 1.704 nan 8.240 nan 0.000 0.519 306 A N 1.095 123.923 122.820 0.014 0.000 2.687 306 A HA -0.136 4.182 4.320 -0.003 0.000 0.299 306 A C 0.252 177.850 177.584 0.024 0.000 1.497 306 A CA 1.031 53.080 52.037 0.021 0.000 0.751 306 A CB -2.578 16.432 19.000 0.016 0.000 1.048 306 A HN 0.700 nan 8.150 nan 0.000 0.464 307 M N 1.363 120.979 119.600 0.027 0.000 2.134 307 M HA 0.300 4.778 4.480 -0.003 0.000 0.310 307 M C 0.628 176.950 176.300 0.037 0.000 0.966 307 M CA 0.166 55.482 55.300 0.027 0.000 0.922 307 M CB 1.915 34.528 32.600 0.022 0.000 1.537 307 M HN 0.683 nan 8.290 nan 0.000 0.424 308 T N 0.915 115.492 114.554 0.039 0.000 2.901 308 T HA 0.365 4.714 4.350 -0.003 0.000 0.301 308 T C -0.142 174.584 174.700 0.044 0.000 1.012 308 T CA -0.571 61.559 62.100 0.049 0.000 1.135 308 T CB 0.869 69.768 68.868 0.051 0.000 0.936 308 T HN 0.438 nan 8.240 nan 0.000 0.539 309 K N 2.483 122.912 120.400 0.048 0.000 2.259 309 K HA 0.341 4.659 4.320 -0.003 0.000 0.252 309 K C -0.656 175.969 176.600 0.041 0.000 0.936 309 K CA -0.616 55.695 56.287 0.040 0.000 0.810 309 K CB 2.377 34.899 32.500 0.036 0.000 1.143 309 K HN 0.841 nan 8.250 nan 0.000 0.427 310 Q N 2.391 122.216 119.800 0.041 0.000 2.695 310 Q HA 0.170 4.509 4.340 -0.003 0.000 0.246 310 Q C -1.317 174.725 176.000 0.070 0.000 0.961 310 Q CA -0.407 55.423 55.803 0.045 0.000 0.708 310 Q CB 1.179 29.938 28.738 0.035 0.000 1.282 310 Q HN 0.708 nan 8.270 nan 0.000 0.482 311 C N 4.402 123.766 119.300 0.106 0.000 2.499 311 C HA 0.543 5.001 4.460 -0.003 0.000 0.386 311 C C -0.211 174.958 174.990 0.299 0.000 1.293 311 C CA -0.079 59.042 59.018 0.172 0.000 1.884 311 C CB -0.215 27.597 27.740 0.120 0.000 2.509 311 C HN 0.849 nan 8.230 nan 0.000 0.566 312 R N 3.977 124.600 120.500 0.206 0.000 2.670 312 R HA 0.703 5.041 4.340 -0.003 0.000 0.289 312 R C -0.568 175.701 176.300 -0.052 0.000 0.965 312 R CA -0.274 55.855 56.100 0.048 0.000 0.899 312 R CB 2.162 32.446 30.300 -0.026 0.000 1.173 312 R HN 0.787 nan 8.270 nan 0.000 0.456 313 S N 0.092 115.549 115.700 -0.406 0.000 2.819 313 S HA 0.682 5.150 4.470 -0.003 0.000 0.299 313 S C -1.665 172.547 174.600 -0.647 0.000 1.192 313 S CA -0.580 57.319 58.200 -0.501 0.000 0.847 313 S CB 1.901 64.779 63.200 -0.537 0.000 1.224 313 S HN 0.458 nan 8.310 nan 0.000 0.537 314 S N 0.240 115.486 115.700 -0.758 0.000 2.533 314 S HA 0.690 5.158 4.470 -0.003 0.000 0.271 314 S C -2.419 171.677 174.600 -0.840 0.000 1.143 314 S CA -0.454 57.364 58.200 -0.636 0.000 0.891 314 S CB 0.775 63.766 63.200 -0.349 0.000 1.105 314 S HN 0.578 nan 8.310 nan 0.000 0.468 315 Y N 3.735 123.894 120.300 -0.236 0.000 2.326 315 Y HA 0.496 5.044 4.550 -0.003 0.000 0.331 315 Y C 0.307 176.117 175.900 -0.150 0.000 0.962 315 Y CA -0.961 57.028 58.100 -0.185 0.000 1.167 315 Y CB 1.135 39.498 38.460 -0.162 0.000 1.148 315 Y HN 0.505 nan 8.280 nan 0.000 0.463 316 L N 2.151 123.346 121.223 -0.046 0.000 2.472 316 L HA 0.256 4.594 4.340 -0.003 0.000 0.260 316 L C 1.533 178.261 176.870 -0.237 0.000 1.209 316 L CA -0.126 54.629 54.840 -0.141 0.000 0.817 316 L CB 0.643 42.620 42.059 -0.138 0.000 1.106 316 L HN 0.876 nan 8.230 nan 0.000 0.479 317 A N 1.767 124.247 122.820 -0.567 0.000 1.940 317 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 317 A C 1.759 179.174 177.584 -0.282 0.000 1.176 317 A CA 2.051 53.657 52.037 -0.718 0.000 0.631 317 A CB -0.897 17.396 19.000 -1.178 0.000 0.814 317 A HN 0.974 nan 8.150 nan 0.000 0.446 318 N N 0.183 118.759 118.700 -0.207 0.000 2.609 318 N HA -0.089 4.649 4.740 -0.003 0.000 0.190 318 N C 0.710 176.183 175.510 -0.061 0.000 1.157 318 N CA 1.357 54.344 53.050 -0.105 0.000 0.918 318 N CB -0.470 37.966 38.487 -0.084 0.000 0.978 318 N HN 0.676 nan 8.380 nan 0.000 0.448 319 E N -0.403 119.764 120.200 -0.055 0.000 2.476 319 E HA 0.257 4.605 4.350 -0.003 0.000 0.196 319 E C -0.252 176.333 176.600 -0.025 0.000 1.029 319 E CA -0.180 56.212 56.400 -0.012 0.000 0.896 319 E CB 0.512 30.222 29.700 0.017 0.000 1.012 319 E HN 0.410 nan 8.360 nan 0.000 0.475 320 I N 2.000 122.546 120.570 -0.041 0.000 2.336 320 I HA 0.183 4.352 4.170 -0.003 0.000 0.292 320 I C -0.353 175.740 176.117 -0.040 0.000 0.991 320 I CA -0.576 60.694 61.300 -0.049 0.000 1.227 320 I CB 1.217 39.237 38.000 0.034 0.000 1.366 320 I HN -0.089 nan 8.210 nan 0.000 0.466 321 L N 6.461 127.609 121.223 -0.124 0.000 2.272 321 L HA 0.266 4.605 4.340 -0.003 0.000 0.284 321 L C -0.381 176.459 176.870 -0.051 0.000 1.045 321 L CA -0.367 54.334 54.840 -0.231 0.000 0.842 321 L CB 0.521 42.186 42.059 -0.656 0.000 1.224 321 L HN 0.612 nan 8.230 nan 0.000 0.430 322 W N 4.644 125.909 121.300 -0.059 0.000 2.253 322 W HA 0.255 4.914 4.660 -0.002 0.000 0.322 322 W C 0.945 177.521 176.519 0.095 0.000 1.342 322 W CA 0.858 58.213 57.345 0.015 0.000 1.218 322 W CB 1.225 30.697 29.460 0.021 0.000 1.205 322 W HN 0.766 nan 8.180 nan 0.000 0.551 323 G N 3.259 112.065 108.800 0.010 0.000 2.143 323 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.248 323 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.248 323 G C 0.024 174.951 174.900 0.045 0.000 0.991 323 G CA 0.075 45.233 45.100 0.098 0.000 0.689 323 G HN 0.784 nan 8.290 nan 0.000 0.522 324 H N -0.419 118.533 119.070 -0.196 0.000 2.616 324 H HA 0.667 5.221 4.556 -0.003 0.000 0.353 324 H C 0.419 175.455 175.328 -0.486 0.000 1.170 324 H CA -0.663 55.203 56.048 -0.304 0.000 1.212 324 H CB 1.353 30.951 29.762 -0.274 0.000 1.653 324 H HN 0.244 nan 8.280 nan 0.000 0.537 325 R N 1.003 121.131 120.500 -0.620 0.000 2.837 325 R HA 0.270 4.609 4.340 -0.003 0.000 0.271 325 R C -1.144 174.699 176.300 -0.762 0.000 0.993 325 R CA -0.927 54.746 56.100 -0.712 0.000 0.931 325 R CB 1.726 31.635 30.300 -0.652 0.000 1.206 325 R HN 0.481 nan 8.270 nan 0.000 0.474 326 Y N 1.015 121.153 120.300 -0.271 0.000 2.336 326 Y HA 0.036 4.585 4.550 -0.003 0.000 0.331 326 Y C 0.996 176.873 175.900 -0.039 0.000 1.211 326 Y CA -0.100 57.908 58.100 -0.153 0.000 1.346 326 Y CB 0.679 39.047 38.460 -0.152 0.000 1.271 326 Y HN 0.191 nan 8.280 nan 0.000 0.538 327 E N 4.148 124.498 120.200 0.250 0.000 2.384 327 E HA 0.069 4.417 4.350 -0.003 0.000 0.266 327 E C -2.324 174.383 176.600 0.179 0.000 1.012 327 E CA -1.611 54.965 56.400 0.293 0.000 0.901 327 E CB 0.352 30.208 29.700 0.260 0.000 0.967 327 E HN 0.333 nan 8.360 nan 0.000 0.435 328 P HA -0.099 nan 4.420 nan 0.000 0.262 328 P C 0.806 178.127 177.300 0.035 0.000 1.182 328 P CA 0.319 63.403 63.100 -0.026 0.000 0.761 328 P CB 0.449 32.052 31.700 -0.162 0.000 0.795 329 V N 1.722 121.606 119.914 -0.051 0.000 3.644 329 V HA 0.229 4.347 4.120 -0.003 0.000 0.267 329 V C 0.461 176.569 176.094 0.023 0.000 1.277 329 V CA 0.383 62.708 62.300 0.041 0.000 1.096 329 V CB -0.308 31.451 31.823 -0.107 0.000 0.828 329 V HN 0.245 nan 8.190 nan 0.000 0.446 330 L N 1.365 122.441 121.223 -0.245 0.000 2.287 330 L HA 0.781 5.120 4.340 -0.003 0.000 0.287 330 L C -1.157 175.447 176.870 -0.443 0.000 1.022 330 L CA -0.459 54.296 54.840 -0.142 0.000 0.814 330 L CB 1.257 43.257 42.059 -0.097 0.000 1.217 330 L HN 0.124 nan 8.230 nan 0.000 0.420 331 F N 2.663 122.704 119.950 0.152 0.000 2.551 331 F HA 0.443 4.969 4.527 -0.002 0.000 0.316 331 F C 0.048 175.940 175.800 0.154 0.000 1.089 331 F CA -0.668 57.405 58.000 0.122 0.000 0.915 331 F CB 1.801 40.837 39.000 0.060 0.000 1.186 331 F HN 0.453 nan 8.300 nan 0.000 0.456 332 E N 2.909 123.242 120.200 0.220 0.000 2.229 332 E HA 0.194 4.543 4.350 -0.003 0.000 0.283 332 E C -0.689 175.793 176.600 -0.197 0.000 1.030 332 E CA -0.450 55.919 56.400 -0.051 0.000 0.836 332 E CB 0.779 30.471 29.700 -0.014 0.000 1.068 332 E HN 0.496 nan 8.360 nan 0.000 0.401 333 E N 3.278 123.189 120.200 -0.481 0.000 2.302 333 E HA 0.090 4.439 4.350 -0.003 0.000 0.255 333 E C 0.540 176.851 176.600 -0.483 0.000 1.099 333 E CA -0.543 55.537 56.400 -0.533 0.000 0.929 333 E CB 0.864 29.987 29.700 -0.962 0.000 1.203 333 E HN 0.492 nan 8.360 nan 0.000 0.459 334 K N 0.143 120.303 120.400 -0.399 0.000 2.032 334 K HA -0.164 4.154 4.320 -0.003 0.000 0.209 334 K C 1.381 177.676 176.600 -0.508 0.000 1.048 334 K CA 1.440 57.462 56.287 -0.442 0.000 0.927 334 K CB 0.068 32.270 32.500 -0.496 0.000 0.712 334 K HN 0.390 nan 8.250 nan 0.000 0.441 335 H N -2.199 116.786 119.070 -0.141 0.000 2.648 335 H HA 0.078 4.633 4.556 -0.003 0.000 0.265 335 H C -0.075 175.273 175.328 0.034 0.000 0.961 335 H CA 0.366 56.408 56.048 -0.009 0.000 1.185 335 H CB 0.460 30.281 29.762 0.098 0.000 1.449 335 H HN 0.260 nan 8.280 nan 0.000 0.523 336 Y N -2.334 117.904 120.300 -0.102 0.000 2.900 336 Y HA 0.531 5.079 4.550 -0.003 0.000 0.318 336 Y C -1.836 173.824 175.900 -0.399 0.000 1.457 336 Y CA -1.788 56.227 58.100 -0.140 0.000 1.082 336 Y CB 0.794 39.260 38.460 0.009 0.000 1.419 336 Y HN -0.274 nan 8.280 nan 0.000 0.459 337 Y N 1.102 121.571 120.300 0.282 0.000 2.468 337 Y HA 0.565 5.114 4.550 -0.003 0.000 0.342 337 Y C -0.504 175.641 175.900 0.408 0.000 1.021 337 Y CA -1.110 57.119 58.100 0.216 0.000 1.079 337 Y CB 2.265 40.882 38.460 0.262 0.000 1.226 337 Y HN 0.560 nan 8.280 nan 0.000 0.460 338 K N 0.502 121.183 120.400 0.469 0.000 2.318 338 K HA 0.856 5.174 4.320 -0.003 0.000 0.249 338 K C -1.850 175.007 176.600 0.428 0.000 0.942 338 K CA -0.959 55.622 56.287 0.490 0.000 0.808 338 K CB 2.175 34.944 32.500 0.449 0.000 1.189 338 K HN 0.378 nan 8.250 nan 0.000 0.428 339 V N 2.091 122.242 119.914 0.396 0.000 2.384 339 V HA 0.139 4.258 4.120 -0.003 0.000 0.287 339 V C -1.002 175.185 176.094 0.155 0.000 1.020 339 V CA -0.593 61.820 62.300 0.188 0.000 0.850 339 V CB 1.333 33.127 31.823 -0.048 0.000 0.987 339 V HN 0.871 nan 8.190 nan 0.000 0.436 340 D N 3.458 123.938 120.400 0.133 0.000 2.467 340 D HA 0.229 4.868 4.640 -0.003 0.000 0.220 340 D C 0.397 176.735 176.300 0.063 0.000 1.103 340 D CA -0.260 53.826 54.000 0.144 0.000 0.886 340 D CB 0.734 41.623 40.800 0.149 0.000 1.025 340 D HN 0.498 nan 8.370 nan 0.000 0.514 341 Y N 1.401 121.740 120.300 0.065 0.000 2.571 341 Y HA -0.140 4.409 4.550 -0.003 0.000 0.294 341 Y C 2.571 178.537 175.900 0.110 0.000 1.141 341 Y CA 0.965 59.088 58.100 0.038 0.000 1.308 341 Y CB 0.049 38.450 38.460 -0.099 0.000 1.002 341 Y HN 0.434 nan 8.280 nan 0.000 0.551 342 S N 0.015 115.846 115.700 0.219 0.000 2.469 342 S HA -0.131 4.338 4.470 -0.003 0.000 0.238 342 S C 1.677 176.395 174.600 0.196 0.000 0.998 342 S CA 0.688 59.002 58.200 0.191 0.000 0.957 342 S CB -0.124 63.157 63.200 0.135 0.000 0.764 342 S HN 0.386 nan 8.310 nan 0.000 0.514 343 R N -0.626 119.983 120.500 0.182 0.000 2.334 343 R HA 0.274 4.612 4.340 -0.003 0.000 0.216 343 R C 1.361 177.757 176.300 0.159 0.000 0.905 343 R CA 0.019 56.225 56.100 0.176 0.000 1.064 343 R CB -0.627 29.782 30.300 0.183 0.000 1.046 343 R HN 0.532 nan 8.270 nan 0.000 0.508 344 F N 1.938 121.879 119.950 -0.015 0.000 2.095 344 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 344 F C 1.929 177.651 175.800 -0.130 0.000 1.104 344 F CA 1.763 59.666 58.000 -0.163 0.000 1.232 344 F CB 0.055 38.918 39.000 -0.228 0.000 0.987 344 F HN 0.087 nan 8.300 nan 0.000 0.475 345 H N -0.074 119.093 119.070 0.162 0.000 2.539 345 H HA 0.191 4.746 4.556 -0.003 0.000 0.269 345 H C 0.227 175.661 175.328 0.176 0.000 0.980 345 H CA 0.153 56.285 56.048 0.139 0.000 1.152 345 H CB -0.157 29.756 29.762 0.252 0.000 1.407 345 H HN 0.227 nan 8.280 nan 0.000 0.564 346 K N 1.872 122.428 120.400 0.259 0.000 2.218 346 K HA 0.195 4.514 4.320 -0.003 0.000 0.276 346 K C 0.392 177.129 176.600 0.228 0.000 1.022 346 K CA -0.087 56.342 56.287 0.236 0.000 0.946 346 K CB 1.153 33.777 32.500 0.207 0.000 1.000 346 K HN 0.120 nan 8.250 nan 0.000 0.468 347 T N -0.866 113.802 114.554 0.190 0.000 2.901 347 T HA 0.560 4.908 4.350 -0.003 0.000 0.293 347 T C -0.998 173.790 174.700 0.148 0.000 1.084 347 T CA -0.962 61.190 62.100 0.087 0.000 1.008 347 T CB 0.775 69.672 68.868 0.047 0.000 1.170 347 T HN 0.562 nan 8.240 nan 0.000 0.509 348 Y N -1.107 119.174 120.300 -0.031 0.000 2.545 348 Y HA 0.824 5.372 4.550 -0.003 0.000 0.348 348 Y C -0.319 175.357 175.900 -0.373 0.000 1.002 348 Y CA -1.520 56.499 58.100 -0.136 0.000 1.039 348 Y CB 1.177 39.592 38.460 -0.076 0.000 1.271 348 Y HN 0.860 nan 8.280 nan 0.000 0.467 349 E N 1.095 121.110 120.200 -0.309 0.000 2.283 349 E HA 0.529 4.877 4.350 -0.003 0.000 0.278 349 E C -1.601 174.938 176.600 -0.102 0.000 1.027 349 E CA -0.659 55.453 56.400 -0.480 0.000 0.843 349 E CB 1.274 30.752 29.700 -0.370 0.000 1.062 349 E HN 0.623 nan 8.360 nan 0.000 0.401 350 V N 7.617 127.471 119.914 -0.100 0.000 2.266 350 V HA 0.218 4.336 4.120 -0.003 0.000 0.271 350 V C -1.881 174.224 176.094 0.018 0.000 1.032 350 V CA -1.317 60.982 62.300 -0.001 0.000 0.806 350 V CB 1.043 32.859 31.823 -0.012 0.000 1.052 350 V HN 0.788 nan 8.190 nan 0.000 0.449 351 P HA -0.118 nan 4.420 nan 0.000 0.219 351 P C 1.452 178.782 177.300 0.049 0.000 1.146 351 P CA 1.038 64.162 63.100 0.039 0.000 0.808 351 P CB 0.227 31.943 31.700 0.027 0.000 0.779 352 N N -1.136 117.589 118.700 0.042 0.000 2.520 352 N HA -0.060 4.679 4.740 -0.003 0.000 0.185 352 N C -0.273 175.271 175.510 0.057 0.000 1.068 352 N CA 0.499 53.574 53.050 0.041 0.000 0.911 352 N CB -0.771 37.733 38.487 0.029 0.000 0.961 352 N HN -0.014 nan 8.380 nan 0.000 0.446 353 T N 2.749 117.348 114.554 0.074 0.000 2.867 353 T HA 0.109 4.457 4.350 -0.003 0.000 0.297 353 T C -2.332 172.482 174.700 0.191 0.000 0.989 353 T CA -0.759 61.407 62.100 0.109 0.000 1.159 353 T CB 0.776 69.714 68.868 0.117 0.000 0.928 353 T HN 0.161 nan 8.240 nan 0.000 0.538 354 P HA 0.121 nan 4.420 nan 0.000 0.267 354 P C 0.419 177.956 177.300 0.395 0.000 1.200 354 P CA -0.090 63.138 63.100 0.214 0.000 0.772 354 P CB 0.462 32.267 31.700 0.175 0.000 0.855 355 L N 0.815 122.149 121.223 0.184 0.000 2.585 355 L HA 0.102 4.440 4.340 -0.003 0.000 0.226 355 L C 1.276 178.054 176.870 -0.152 0.000 1.113 355 L CA 0.029 54.833 54.840 -0.060 0.000 0.876 355 L CB -0.389 41.575 42.059 -0.158 0.000 1.072 355 L HN 0.480 nan 8.230 nan 0.000 0.468 356 C N -1.270 118.056 119.300 0.044 0.000 2.517 356 C HA 0.634 5.093 4.460 -0.003 0.000 0.357 356 C C 1.421 176.499 174.990 0.146 0.000 1.485 356 C CA -1.079 57.950 59.018 0.018 0.000 2.148 356 C CB 0.791 28.544 27.740 0.022 0.000 2.019 356 C HN 0.384 nan 8.230 nan 0.000 0.576 357 S N 0.542 116.286 115.700 0.073 0.000 2.614 357 S HA 0.486 4.954 4.470 -0.003 0.000 0.265 357 S C 1.070 175.695 174.600 0.043 0.000 1.303 357 S CA 0.054 58.312 58.200 0.097 0.000 1.000 357 S CB 0.813 63.990 63.200 -0.039 0.000 0.935 357 S HN 1.747 nan 8.310 nan 0.000 0.551 358 A N 1.497 124.330 122.820 0.021 0.000 1.948 358 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 358 A C 2.296 179.744 177.584 -0.226 0.000 1.177 358 A CA 1.778 53.807 52.037 -0.014 0.000 0.636 358 A CB -0.928 18.156 19.000 0.140 0.000 0.815 358 A HN 0.948 nan 8.150 nan 0.000 0.449 359 R N -0.492 119.592 120.500 -0.693 0.000 2.081 359 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 359 R C 1.463 177.609 176.300 -0.256 0.000 1.131 359 R CA 1.931 57.542 56.100 -0.815 0.000 0.960 359 R CB -0.378 29.372 30.300 -0.916 0.000 0.856 359 R HN 0.453 nan 8.270 nan 0.000 0.436 360 D N 0.647 120.950 120.400 -0.161 0.000 2.097 360 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 360 D C 2.030 178.322 176.300 -0.013 0.000 0.989 360 D CA 1.056 55.020 54.000 -0.060 0.000 0.827 360 D CB -0.247 40.532 40.800 -0.035 0.000 0.966 360 D HN 0.240 nan 8.370 nan 0.000 0.456 361 L N 0.623 121.846 121.223 0.000 0.000 2.013 361 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 361 L C 2.482 179.383 176.870 0.051 0.000 1.073 361 L CA 1.430 56.292 54.840 0.036 0.000 0.753 361 L CB -0.449 41.640 42.059 0.050 0.000 0.890 361 L HN 0.008 nan 8.230 nan 0.000 0.432 362 A N -0.639 122.216 122.820 0.059 0.000 1.933 362 A HA -0.251 4.068 4.320 -0.003 0.000 0.218 362 A C 2.250 179.894 177.584 0.100 0.000 1.175 362 A CA 1.798 53.896 52.037 0.102 0.000 0.628 362 A CB -0.468 18.633 19.000 0.168 0.000 0.814 362 A HN 0.496 nan 8.150 nan 0.000 0.444 363 E N 0.103 120.340 120.200 0.062 0.000 2.047 363 E HA -0.207 4.142 4.350 -0.003 0.000 0.191 363 E C 1.896 178.561 176.600 0.109 0.000 0.987 363 E CA 1.400 57.843 56.400 0.072 0.000 0.799 363 E CB -0.115 29.601 29.700 0.026 0.000 0.752 363 E HN 0.616 nan 8.360 nan 0.000 0.449 364 K N 0.621 121.065 120.400 0.073 0.000 2.152 364 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 364 K C 2.282 178.925 176.600 0.073 0.000 1.048 364 K CA 1.122 57.449 56.287 0.065 0.000 0.933 364 K CB -0.099 32.427 32.500 0.043 0.000 0.721 364 K HN 0.016 nan 8.250 nan 0.000 0.447 365 K N 0.467 120.918 120.400 0.085 0.000 2.057 365 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 365 K C 2.153 178.809 176.600 0.094 0.000 1.050 365 K CA 1.348 57.682 56.287 0.078 0.000 0.935 365 K CB -0.154 32.395 32.500 0.082 0.000 0.715 365 K HN 0.152 nan 8.250 nan 0.000 0.439 366 Y N 1.509 121.821 120.300 0.020 0.000 2.145 366 Y HA -0.165 4.383 4.550 -0.003 0.000 0.286 366 Y C 1.931 177.839 175.900 0.013 0.000 1.145 366 Y CA 1.584 59.695 58.100 0.018 0.000 1.148 366 Y CB -0.194 38.279 38.460 0.022 0.000 0.981 366 Y HN -0.010 nan 8.280 nan 0.000 0.507 367 I N 0.095 120.746 120.570 0.135 0.000 2.315 367 I HA -0.348 3.820 4.170 -0.003 0.000 0.251 367 I C 1.978 178.063 176.117 -0.052 0.000 1.125 367 I CA 1.355 62.681 61.300 0.042 0.000 1.392 367 I CB -0.324 37.733 38.000 0.095 0.000 1.065 367 I HN 0.337 nan 8.210 nan 0.000 0.424 368 L N -0.871 120.327 121.223 -0.041 0.000 2.307 368 L HA -0.010 4.328 4.340 -0.003 0.000 0.211 368 L C 2.387 179.208 176.870 -0.082 0.000 1.099 368 L CA 0.526 55.338 54.840 -0.046 0.000 0.816 368 L CB -0.424 41.626 42.059 -0.015 0.000 0.952 368 L HN 0.153 nan 8.230 nan 0.000 0.455 369 S N -0.069 115.557 115.700 -0.124 0.000 2.595 369 S HA 0.017 4.485 4.470 -0.003 0.000 0.235 369 S C 0.626 175.100 174.600 -0.211 0.000 0.974 369 S CA 0.225 58.334 58.200 -0.151 0.000 0.942 369 S CB -0.297 62.813 63.200 -0.149 0.000 0.766 369 S HN 0.395 nan 8.310 nan 0.000 0.536 370 N N 0.000 118.565 118.700 -0.224 0.000 1.763 370 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 370 N CA 0.000 52.934 53.050 -0.194 0.000 0.885 370 N CB 0.000 38.311 38.487 -0.293 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667