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 1raj_1_A DATA FIRST_RESID 70 DATA SEQUENCE VDEYMKEAVD HYAGQLMSLD INTEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXGNLYAAFH KNPGVITGSA VGCDPDLFWS DATA SEQUENCE KIPVLMEEKL FAFDYTGYDA SLSPAWFEAL KMVLEKXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXTSIFNSM INNLIIRTLL LKTYKGIDLD DATA SEQUENCE HLKMIAYGDD VIASYPHEVD ASLLAQSGKD YGLTMTPADK SATFETVTWE DATA SEQUENCE NVTFLKRFFR ADEKYPFLIH PVMPMKEIHE SIRWTKDPRN TQDHVRSLCL DATA SEQUENCE LAWHNGEEEY NKFLAKIRSV PIGRALALPE YSTLYDRWLD SF 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.070 176.094 -0.040 0.000 1.182 70 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 70 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 71 D N 2.786 123.177 120.400 -0.015 0.000 2.414 71 D HA 0.210 4.850 4.640 -0.000 0.000 0.259 71 D C 1.161 177.429 176.300 -0.053 0.000 1.269 71 D CA -0.275 53.717 54.000 -0.013 0.000 1.028 71 D CB 0.954 41.791 40.800 0.061 0.000 1.093 71 D HN 0.294 nan 8.370 nan 0.000 0.545 72 E N -0.646 119.455 120.200 -0.164 0.000 2.085 72 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 72 E C 2.160 178.643 176.600 -0.194 0.000 0.994 72 E CA 1.254 57.512 56.400 -0.237 0.000 0.801 72 E CB -0.604 28.854 29.700 -0.403 0.000 0.743 72 E HN 0.594 nan 8.360 nan 0.000 0.453 73 Y N 0.568 120.902 120.300 0.056 0.000 2.145 73 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 73 Y C 2.671 178.602 175.900 0.052 0.000 1.145 73 Y CA 1.061 59.199 58.100 0.064 0.000 1.148 73 Y CB -0.390 38.132 38.460 0.102 0.000 0.981 73 Y HN -0.030 nan 8.280 nan 0.000 0.507 74 M N -0.016 119.678 119.600 0.156 0.000 2.213 74 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 74 M C 1.963 178.316 176.300 0.089 0.000 1.062 74 M CA 1.672 57.016 55.300 0.074 0.000 1.105 74 M CB -0.303 32.244 32.600 -0.087 0.000 1.385 74 M HN 0.146 nan 8.290 nan 0.000 0.417 75 K N 0.089 120.523 120.400 0.057 0.000 2.057 75 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 75 K C 1.935 178.588 176.600 0.088 0.000 1.049 75 K CA 1.303 57.623 56.287 0.055 0.000 0.931 75 K CB -0.155 32.355 32.500 0.016 0.000 0.714 75 K HN 0.393 nan 8.250 nan 0.000 0.440 76 E N 0.356 120.615 120.200 0.097 0.000 2.152 76 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 76 E C 1.874 178.580 176.600 0.177 0.000 0.983 76 E CA 0.622 57.096 56.400 0.124 0.000 0.818 76 E CB 0.084 29.852 29.700 0.114 0.000 0.758 76 E HN 0.303 nan 8.360 nan 0.000 0.467 77 A N 0.500 123.429 122.820 0.183 0.000 1.877 77 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 77 A C 2.374 180.118 177.584 0.268 0.000 1.186 77 A CA 1.375 53.543 52.037 0.219 0.000 0.620 77 A CB -0.767 18.357 19.000 0.208 0.000 0.822 77 A HN 0.192 nan 8.150 nan 0.000 0.443 78 V N 0.816 120.863 119.914 0.222 0.000 2.233 78 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 78 V C 2.288 178.500 176.094 0.196 0.000 1.050 78 V CA 2.430 64.862 62.300 0.221 0.000 1.010 78 V CB -0.884 31.033 31.823 0.157 0.000 0.637 78 V HN 0.531 nan 8.190 nan 0.000 0.444 79 D N -1.189 119.306 120.400 0.158 0.000 2.116 79 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 79 D C 2.083 178.465 176.300 0.137 0.000 0.998 79 D CA 1.819 55.894 54.000 0.124 0.000 0.836 79 D CB -0.399 40.467 40.800 0.109 0.000 0.951 79 D HN 0.582 nan 8.370 nan 0.000 0.449 80 H N -0.523 118.619 119.070 0.121 0.000 2.326 80 H HA -0.173 4.383 4.556 -0.000 0.000 0.301 80 H C 2.122 177.557 175.328 0.179 0.000 1.081 80 H CA 1.205 57.329 56.048 0.126 0.000 1.334 80 H CB -0.251 29.586 29.762 0.126 0.000 1.385 80 H HN 0.128 nan 8.280 nan 0.000 0.504 81 Y N 1.316 121.673 120.300 0.095 0.000 2.181 81 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 81 Y C 2.686 178.586 175.900 -0.000 0.000 1.146 81 Y CA 1.535 59.667 58.100 0.054 0.000 1.164 81 Y CB -0.933 37.612 38.460 0.141 0.000 0.982 81 Y HN 0.288 nan 8.280 nan 0.000 0.515 82 A N 0.127 122.934 122.820 -0.020 0.000 1.851 82 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 82 A C 2.595 180.100 177.584 -0.130 0.000 1.195 82 A CA 2.025 53.997 52.037 -0.109 0.000 0.622 82 A CB -1.737 17.263 19.000 -0.001 0.000 0.831 82 A HN 0.556 nan 8.150 nan 0.000 0.444 83 G N -1.165 107.579 108.800 -0.093 0.000 2.517 83 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 83 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 83 G C 1.617 176.430 174.900 -0.146 0.000 1.109 83 G CA 1.288 46.326 45.100 -0.103 0.000 0.746 83 G HN 0.658 nan 8.290 nan 0.000 0.576 84 Q N -0.475 119.199 119.800 -0.210 0.000 1.969 84 Q HA 0.111 4.451 4.340 -0.000 0.000 0.198 84 Q C 2.639 178.534 176.000 -0.174 0.000 0.978 84 Q CA 0.597 56.284 55.803 -0.193 0.000 0.830 84 Q CB -0.224 28.406 28.738 -0.180 0.000 0.896 84 Q HN 0.467 nan 8.270 nan 0.000 0.431 85 L N 0.529 121.597 121.223 -0.259 0.000 2.263 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 85 L C 2.461 179.265 176.870 -0.110 0.000 1.111 85 L CA 0.459 55.173 54.840 -0.209 0.000 0.773 85 L CB -0.354 41.542 42.059 -0.272 0.000 0.906 85 L HN 0.403 nan 8.230 nan 0.000 0.439 86 M N 0.359 119.897 119.600 -0.104 0.000 2.067 86 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 86 M C 2.682 178.953 176.300 -0.048 0.000 1.069 86 M CA 2.247 57.511 55.300 -0.061 0.000 1.117 86 M CB -0.475 32.091 32.600 -0.056 0.000 1.334 86 M HN 0.342 nan 8.290 nan 0.000 0.407 87 S N -0.354 115.311 115.700 -0.057 0.000 2.441 87 S HA -0.188 4.282 4.470 -0.000 0.000 0.242 87 S C 1.846 176.425 174.600 -0.036 0.000 1.018 87 S CA 1.381 59.555 58.200 -0.043 0.000 0.988 87 S CB -1.246 61.926 63.200 -0.048 0.000 0.778 87 S HN 0.616 nan 8.310 nan 0.000 0.498 88 L N 1.012 122.210 121.223 -0.042 0.000 2.465 88 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 88 L C -0.078 176.786 176.870 -0.009 0.000 1.145 88 L CA 0.365 55.187 54.840 -0.029 0.000 0.834 88 L CB -0.867 41.169 42.059 -0.037 0.000 0.944 88 L HN 0.227 nan 8.230 nan 0.000 0.451 89 D N 1.619 122.015 120.400 -0.008 0.000 3.038 89 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 89 D C -0.060 176.248 176.300 0.013 0.000 1.182 89 D CA 0.846 54.847 54.000 0.001 0.000 0.852 89 D CB -0.863 39.937 40.800 -0.000 0.000 0.932 89 D HN 0.276 nan 8.370 nan 0.000 0.406 90 I N 0.248 120.831 120.570 0.022 0.000 2.713 90 I HA 0.103 4.273 4.170 -0.000 0.000 0.300 90 I C 1.178 177.314 176.117 0.032 0.000 1.009 90 I CA -0.741 60.582 61.300 0.039 0.000 1.305 90 I CB 0.788 38.826 38.000 0.064 0.000 1.430 90 I HN -0.034 nan 8.210 nan 0.000 0.546 91 N N 1.942 120.662 118.700 0.034 0.000 2.420 91 N HA 0.030 4.770 4.740 -0.000 0.000 0.262 91 N C 0.908 176.435 175.510 0.028 0.000 1.144 91 N CA -0.150 52.916 53.050 0.025 0.000 0.952 91 N CB 0.815 39.313 38.487 0.020 0.000 1.081 91 N HN 0.671 nan 8.380 nan 0.000 0.480 92 T N -0.021 114.547 114.554 0.024 0.000 3.113 92 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 92 T C 0.375 175.087 174.700 0.021 0.000 1.143 92 T CA 0.675 62.790 62.100 0.026 0.000 1.090 92 T CB -0.257 68.624 68.868 0.022 0.000 0.922 92 T HN 0.545 nan 8.240 nan 0.000 0.521 193 N N 0.623 119.313 118.700 -0.016 0.000 2.463 193 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 193 N C 1.994 177.564 175.510 0.102 0.000 1.078 193 N CA 0.607 53.677 53.050 0.033 0.000 0.902 193 N CB 0.721 39.222 38.487 0.024 0.000 0.970 193 N HN 0.311 nan 8.380 nan 0.000 0.451 194 L N 0.195 121.512 121.223 0.155 0.000 2.072 194 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 194 L C 1.621 178.587 176.870 0.159 0.000 1.079 194 L CA 1.461 56.385 54.840 0.141 0.000 0.752 194 L CB -0.601 41.504 42.059 0.076 0.000 0.906 194 L HN -0.022 nan 8.230 nan 0.000 0.436 195 Y N -0.062 120.174 120.300 -0.106 0.000 2.224 195 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 195 Y C 2.599 178.521 175.900 0.038 0.000 1.146 195 Y CA 0.832 58.891 58.100 -0.067 0.000 1.182 195 Y CB -1.412 36.964 38.460 -0.140 0.000 0.983 195 Y HN 0.296 nan 8.280 nan 0.000 0.524 196 A N -0.232 122.681 122.820 0.155 0.000 1.968 196 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 196 A C 2.462 180.142 177.584 0.161 0.000 1.169 196 A CA 1.318 53.408 52.037 0.088 0.000 0.638 196 A CB -1.013 18.005 19.000 0.031 0.000 0.812 196 A HN 0.350 nan 8.150 nan 0.000 0.446 197 A N -0.840 122.094 122.820 0.190 0.000 1.877 197 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 197 A C 1.916 179.633 177.584 0.221 0.000 1.186 197 A CA 1.514 53.661 52.037 0.184 0.000 0.620 197 A CB -0.725 18.396 19.000 0.202 0.000 0.822 197 A HN 0.411 nan 8.150 nan 0.000 0.443 198 F N -0.169 119.801 119.950 0.033 0.000 2.102 198 F HA -0.115 4.412 4.527 0.000 0.000 0.298 198 F C 2.380 178.173 175.800 -0.012 0.000 1.105 198 F CA 1.789 59.780 58.000 -0.014 0.000 1.239 198 F CB -0.954 37.998 39.000 -0.080 0.000 0.991 198 F HN 0.337 nan 8.300 nan 0.000 0.474 199 H N -0.260 118.878 119.070 0.114 0.000 2.422 199 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 199 H C 1.943 177.263 175.328 -0.013 0.000 1.098 199 H CA 1.561 57.625 56.048 0.027 0.000 1.315 199 H CB -0.210 29.575 29.762 0.039 0.000 1.382 199 H HN 0.183 nan 8.280 nan 0.000 0.523 200 K N -0.172 120.300 120.400 0.121 0.000 2.305 200 K HA 0.062 4.382 4.320 -0.000 0.000 0.199 200 K C 0.071 176.664 176.600 -0.012 0.000 1.047 200 K CA 0.490 56.804 56.287 0.046 0.000 0.976 200 K CB 0.513 33.043 32.500 0.050 0.000 0.765 200 K HN 0.227 nan 8.250 nan 0.000 0.474 201 N N 1.732 120.404 118.700 -0.046 0.000 2.660 201 N HA 0.140 4.880 4.740 -0.000 0.000 0.316 201 N C -2.794 172.622 175.510 -0.155 0.000 1.774 201 N CA -1.018 51.975 53.050 -0.094 0.000 0.946 201 N CB 1.053 39.476 38.487 -0.108 0.000 1.322 201 N HN 0.095 nan 8.380 nan 0.000 0.492 202 P HA 0.230 nan 4.420 nan 0.000 0.271 202 P C 0.348 177.633 177.300 -0.025 0.000 1.226 202 P CA 0.609 63.559 63.100 -0.251 0.000 0.765 202 P CB 1.303 32.662 31.700 -0.569 0.000 0.835 203 G N 1.348 110.213 108.800 0.109 0.000 2.336 203 G HA2 0.149 4.109 3.960 -0.000 0.000 0.286 203 G HA3 0.149 4.109 3.960 -0.000 0.000 0.286 203 G C 0.255 175.205 174.900 0.084 0.000 1.269 203 G CA -0.165 45.073 45.100 0.229 0.000 0.873 203 G HN 0.295 nan 8.290 nan 0.000 0.494 204 V N -0.541 119.404 119.914 0.051 0.000 3.630 204 V HA 0.305 4.425 4.120 -0.000 0.000 0.273 204 V C 1.657 177.763 176.094 0.020 0.000 1.248 204 V CA 0.698 63.010 62.300 0.021 0.000 1.170 204 V CB -0.575 31.253 31.823 0.008 0.000 0.899 204 V HN 0.539 nan 8.190 nan 0.000 0.457 205 I N 2.008 122.568 120.570 -0.017 0.000 2.729 205 I HA -0.020 4.150 4.170 -0.000 0.000 0.256 205 I C 2.683 178.741 176.117 -0.098 0.000 1.115 205 I CA 1.910 63.183 61.300 -0.045 0.000 1.446 205 I CB -1.190 36.768 38.000 -0.070 0.000 1.176 205 I HN 0.533 nan 8.210 nan 0.000 0.446 206 T N -1.292 113.125 114.554 -0.229 0.000 2.978 206 T HA 0.123 4.473 4.350 -0.000 0.000 0.262 206 T C 1.648 176.269 174.700 -0.131 0.000 1.063 206 T CA 0.824 62.613 62.100 -0.518 0.000 1.140 206 T CB -0.310 67.904 68.868 -1.089 0.000 0.886 206 T HN 0.459 nan 8.240 nan 0.000 0.470 207 G N 0.800 109.576 108.800 -0.040 0.000 2.176 207 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 207 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 207 G C 0.054 174.978 174.900 0.039 0.000 1.024 207 G CA 0.421 45.547 45.100 0.043 0.000 0.755 207 G HN 1.087 nan 8.290 nan 0.000 0.507 208 S N -1.439 114.252 115.700 -0.016 0.000 2.599 208 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 208 S C 0.629 175.256 174.600 0.046 0.000 1.105 208 S CA 0.398 58.615 58.200 0.028 0.000 0.899 208 S CB 1.930 65.156 63.200 0.043 0.000 1.100 208 S HN 1.669 nan 8.310 nan 0.000 0.482 209 A N 2.369 125.244 122.820 0.090 0.000 2.508 209 A HA 0.470 4.790 4.320 -0.000 0.000 0.250 209 A C 0.049 177.574 177.584 -0.098 0.000 1.208 209 A CA -0.067 52.054 52.037 0.139 0.000 0.960 209 A CB -0.092 19.263 19.000 0.593 0.000 1.099 209 A HN 0.755 nan 8.150 nan 0.000 0.542 210 V N 0.944 120.623 119.914 -0.392 0.000 2.584 210 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 210 V C 1.650 177.450 176.094 -0.490 0.000 1.035 210 V CA 1.493 63.404 62.300 -0.648 0.000 1.172 210 V CB -0.208 31.223 31.823 -0.654 0.000 0.896 210 V HN 1.259 nan 8.190 nan 0.000 0.486 211 G N 2.844 111.443 108.800 -0.334 0.000 2.143 211 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 211 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 211 G C 0.425 175.232 174.900 -0.156 0.000 0.981 211 G CA 0.108 45.044 45.100 -0.274 0.000 0.665 211 G HN 1.379 nan 8.290 nan 0.000 0.528 212 C N -0.653 118.558 119.300 -0.148 0.000 2.553 212 C HA 0.754 5.214 4.460 -0.000 0.000 0.345 212 C C 0.414 175.384 174.990 -0.033 0.000 1.369 212 C CA -0.374 58.513 59.018 -0.219 0.000 2.447 212 C CB 1.689 29.189 27.740 -0.400 0.000 2.358 212 C HN 0.543 nan 8.230 nan 0.000 0.676 213 D N 0.978 121.393 120.400 0.024 0.000 2.408 213 D HA 0.399 5.039 4.640 -0.000 0.000 0.261 213 D C -1.616 174.806 176.300 0.203 0.000 1.190 213 D CA -1.982 52.073 54.000 0.091 0.000 0.910 213 D CB 1.099 41.939 40.800 0.068 0.000 1.097 213 D HN 0.277 nan 8.370 nan 0.000 0.522 214 P HA -0.203 nan 4.420 nan 0.000 0.219 214 P C 0.792 178.133 177.300 0.067 0.000 1.161 214 P CA 1.165 64.266 63.100 0.002 0.000 0.909 214 P CB 0.310 31.721 31.700 -0.482 0.000 0.793 215 D N -1.601 118.844 120.400 0.075 0.000 2.203 215 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 215 D C 1.818 178.369 176.300 0.418 0.000 0.997 215 D CA 1.120 55.297 54.000 0.296 0.000 0.863 215 D CB -0.351 40.679 40.800 0.384 0.000 0.928 215 D HN 0.249 nan 8.370 nan 0.000 0.458 216 L N -1.766 119.621 121.223 0.274 0.000 2.547 216 L HA 0.090 4.430 4.340 -0.000 0.000 0.218 216 L C 1.869 179.005 176.870 0.442 0.000 1.048 216 L CA -0.143 54.827 54.840 0.217 0.000 0.859 216 L CB -0.030 42.050 42.059 0.036 0.000 1.128 216 L HN -0.127 nan 8.230 nan 0.000 0.483 217 F N 0.265 120.399 119.950 0.306 0.000 2.216 217 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 217 F C 2.155 178.232 175.800 0.462 0.000 1.085 217 F CA 1.357 59.570 58.000 0.355 0.000 1.326 217 F CB -0.297 38.932 39.000 0.382 0.000 1.027 217 F HN 0.125 nan 8.300 nan 0.000 0.497 218 W N -0.143 121.260 121.300 0.173 0.000 2.374 218 W HA -0.202 4.458 4.660 -0.000 0.000 0.288 218 W C 2.298 178.896 176.519 0.133 0.000 1.218 218 W CA 1.216 58.616 57.345 0.091 0.000 1.245 218 W CB -0.382 29.072 29.460 -0.010 0.000 1.126 218 W HN -0.074 nan 8.180 nan 0.000 0.545 219 S N -0.487 115.428 115.700 0.357 0.000 2.522 219 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 219 S C 1.603 176.225 174.600 0.036 0.000 0.986 219 S CA 0.860 59.175 58.200 0.191 0.000 0.929 219 S CB -0.011 63.329 63.200 0.233 0.000 0.769 219 S HN 0.256 nan 8.310 nan 0.000 0.529 220 K N 0.978 121.380 120.400 0.003 0.000 2.276 220 K HA 0.247 4.567 4.320 -0.000 0.000 0.198 220 K C 1.789 178.244 176.600 -0.241 0.000 1.052 220 K CA 0.227 56.458 56.287 -0.092 0.000 0.984 220 K CB -0.020 32.478 32.500 -0.003 0.000 0.836 220 K HN 0.223 nan 8.250 nan 0.000 0.490 221 I N 2.139 122.470 120.570 -0.397 0.000 2.145 221 I HA -0.245 3.925 4.170 -0.000 0.000 0.244 221 I C -1.013 174.949 176.117 -0.258 0.000 1.075 221 I CA 1.389 62.442 61.300 -0.411 0.000 1.332 221 I CB -1.063 36.665 38.000 -0.453 0.000 1.033 221 I HN 0.145 nan 8.210 nan 0.000 0.410 222 P HA -0.125 nan 4.420 nan 0.000 0.219 222 P C 1.820 178.959 177.300 -0.269 0.000 1.146 222 P CA 1.119 63.906 63.100 -0.523 0.000 0.808 222 P CB 0.042 31.229 31.700 -0.857 0.000 0.779 223 V N -1.076 118.702 119.914 -0.227 0.000 2.719 223 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 223 V C 2.112 178.142 176.094 -0.106 0.000 1.065 223 V CA 1.297 63.500 62.300 -0.161 0.000 1.086 223 V CB -0.834 30.902 31.823 -0.145 0.000 0.700 223 V HN 0.093 nan 8.190 nan 0.000 0.467 224 L N -1.158 120.000 121.223 -0.107 0.000 2.375 224 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 224 L C 1.025 177.857 176.870 -0.063 0.000 1.108 224 L CA 0.257 55.052 54.840 -0.075 0.000 0.830 224 L CB -0.248 41.763 42.059 -0.081 0.000 0.959 224 L HN 0.270 nan 8.230 nan 0.000 0.457 225 M N 0.157 119.724 119.600 -0.055 0.000 2.255 225 M HA 0.178 4.658 4.480 -0.000 0.000 0.336 225 M C 0.578 176.865 176.300 -0.021 0.000 1.135 225 M CA 0.154 55.431 55.300 -0.037 0.000 1.145 225 M CB 0.761 33.374 32.600 0.022 0.000 1.473 225 M HN -0.060 nan 8.290 nan 0.000 0.462 226 E N 1.040 121.216 120.200 -0.039 0.000 2.620 226 E HA 0.044 4.394 4.350 -0.000 0.000 0.255 226 E C 0.750 177.328 176.600 -0.037 0.000 1.346 226 E CA -0.121 56.244 56.400 -0.058 0.000 1.013 226 E CB 0.416 30.064 29.700 -0.086 0.000 1.131 226 E HN 0.639 nan 8.360 nan 0.000 0.608 227 E N 0.075 120.236 120.200 -0.064 0.000 2.106 227 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 227 E C -0.288 176.300 176.600 -0.020 0.000 0.984 227 E CA 0.932 57.317 56.400 -0.025 0.000 0.806 227 E CB 0.317 29.985 29.700 -0.053 0.000 0.750 227 E HN 0.023 nan 8.360 nan 0.000 0.458 228 K N 1.391 121.775 120.400 -0.027 0.000 2.293 228 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 228 K C -0.269 176.327 176.600 -0.005 0.000 1.010 228 K CA -0.305 55.976 56.287 -0.011 0.000 0.875 228 K CB 1.401 33.924 32.500 0.038 0.000 1.106 228 K HN 0.114 nan 8.250 nan 0.000 0.450 229 L N 3.507 124.643 121.223 -0.144 0.000 2.453 229 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 229 L C 0.127 177.002 176.870 0.008 0.000 1.179 229 L CA -0.657 54.040 54.840 -0.238 0.000 0.813 229 L CB 0.099 41.824 42.059 -0.557 0.000 1.110 229 L HN 0.542 nan 8.230 nan 0.000 0.466 230 F N 0.093 119.933 119.950 -0.184 0.000 2.639 230 F HA 0.797 5.324 4.527 -0.000 0.000 0.320 230 F C -0.993 174.757 175.800 -0.084 0.000 1.128 230 F CA -0.758 57.192 58.000 -0.084 0.000 1.037 230 F CB 0.813 39.794 39.000 -0.032 0.000 1.288 230 F HN 0.528 nan 8.300 nan 0.000 0.463 231 A N 3.130 125.999 122.820 0.082 0.000 2.602 231 A HA 0.985 5.305 4.320 -0.000 0.000 0.290 231 A C -1.783 175.897 177.584 0.159 0.000 1.114 231 A CA -0.554 51.416 52.037 -0.112 0.000 0.683 231 A CB 1.838 20.699 19.000 -0.232 0.000 1.281 231 A HN 1.783 nan 8.150 nan 0.000 0.416 232 F N -1.527 118.409 119.950 -0.023 0.000 2.770 232 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 232 F C -1.573 174.172 175.800 -0.091 0.000 1.154 232 F CA -1.097 56.903 58.000 -0.000 0.000 0.923 232 F CB 0.509 39.533 39.000 0.041 0.000 1.301 232 F HN 0.369 nan 8.300 nan 0.000 0.449 233 D N 0.453 120.951 120.400 0.163 0.000 2.229 233 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 233 D C -1.368 175.029 176.300 0.161 0.000 1.027 233 D CA 0.032 54.085 54.000 0.088 0.000 0.923 233 D CB 1.307 42.152 40.800 0.075 0.000 1.174 233 D HN 0.545 nan 8.370 nan 0.000 0.443 234 Y N -0.183 120.224 120.300 0.178 0.000 2.387 234 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 234 Y C 0.618 176.618 175.900 0.167 0.000 1.067 234 Y CA -0.542 57.695 58.100 0.227 0.000 1.114 234 Y CB 1.975 40.578 38.460 0.239 0.000 1.208 234 Y HN 0.056 nan 8.280 nan 0.000 0.458 235 T N 2.604 117.366 114.554 0.346 0.000 2.821 235 T HA 0.413 4.763 4.350 -0.000 0.000 0.307 235 T C 0.249 175.078 174.700 0.215 0.000 1.034 235 T CA -0.157 62.076 62.100 0.222 0.000 0.953 235 T CB 0.334 69.299 68.868 0.161 0.000 0.968 235 T HN 1.022 nan 8.240 nan 0.000 0.462 236 G N 2.737 111.650 108.800 0.188 0.000 2.324 236 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 236 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 236 G C 0.451 175.444 174.900 0.155 0.000 1.079 236 G CA 0.355 45.545 45.100 0.150 0.000 1.026 236 G HN 0.827 nan 8.290 nan 0.000 0.506 237 Y N 0.437 120.757 120.300 0.033 0.000 2.069 237 Y HA -0.218 4.332 4.550 0.000 0.000 0.278 237 Y C 2.241 178.090 175.900 -0.084 0.000 1.175 237 Y CA 2.813 60.847 58.100 -0.110 0.000 1.134 237 Y CB -0.142 38.167 38.460 -0.251 0.000 0.965 237 Y HN 0.504 nan 8.280 nan 0.000 0.498 238 D N -0.187 120.174 120.400 -0.065 0.000 2.097 238 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 238 D C 2.323 178.604 176.300 -0.032 0.000 0.984 238 D CA 1.537 55.481 54.000 -0.093 0.000 0.826 238 D CB -0.510 40.325 40.800 0.059 0.000 0.973 238 D HN 0.443 nan 8.370 nan 0.000 0.460 239 A N 0.861 123.693 122.820 0.019 0.000 1.883 239 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 239 A C 2.189 179.802 177.584 0.049 0.000 1.186 239 A CA 2.244 54.307 52.037 0.044 0.000 0.624 239 A CB -0.864 18.169 19.000 0.055 0.000 0.822 239 A HN 0.324 nan 8.150 nan 0.000 0.444 240 S N -0.407 115.313 115.700 0.033 0.000 2.515 240 S HA 0.165 4.635 4.470 -0.000 0.000 0.231 240 S C 0.604 175.249 174.600 0.074 0.000 0.987 240 S CA -0.123 58.117 58.200 0.066 0.000 0.936 240 S CB -0.723 62.531 63.200 0.090 0.000 0.766 240 S HN 0.379 nan 8.310 nan 0.000 0.528 241 L N 3.889 125.106 121.223 -0.010 0.000 2.638 241 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 241 L C 0.979 178.055 176.870 0.344 0.000 1.147 241 L CA -0.397 54.475 54.840 0.055 0.000 0.941 241 L CB -0.214 41.788 42.059 -0.096 0.000 1.251 241 L HN 0.375 nan 8.230 nan 0.000 0.479 242 S N 3.973 119.951 115.700 0.463 0.000 2.614 242 S HA 0.308 4.778 4.470 -0.000 0.000 0.265 242 S C -1.666 173.187 174.600 0.422 0.000 1.303 242 S CA -1.194 57.220 58.200 0.356 0.000 1.000 242 S CB 1.292 64.645 63.200 0.255 0.000 0.935 242 S HN 0.365 nan 8.310 nan 0.000 0.551 243 P HA 0.029 nan 4.420 nan 0.000 0.222 243 P C 1.453 178.885 177.300 0.220 0.000 1.147 243 P CA 1.506 64.777 63.100 0.285 0.000 0.790 243 P CB -0.225 31.540 31.700 0.109 0.000 0.780 244 A N -1.270 121.580 122.820 0.050 0.000 1.908 244 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 244 A C 1.967 179.459 177.584 -0.154 0.000 1.181 244 A CA 1.482 53.445 52.037 -0.124 0.000 0.627 244 A CB -1.824 16.996 19.000 -0.301 0.000 0.818 244 A HN 0.235 nan 8.150 nan 0.000 0.445 245 W N -1.209 120.126 121.300 0.059 0.000 2.355 245 W HA -0.089 4.571 4.660 -0.000 0.000 0.309 245 W C 2.027 178.479 176.519 -0.112 0.000 1.206 245 W CA 0.733 58.027 57.345 -0.085 0.000 1.284 245 W CB -0.708 28.600 29.460 -0.253 0.000 1.145 245 W HN 0.339 nan 8.180 nan 0.000 0.502 246 F N 0.484 120.564 119.950 0.216 0.000 2.171 246 F HA -0.221 4.306 4.527 0.000 0.000 0.300 246 F C 2.366 178.215 175.800 0.083 0.000 1.090 246 F CA 1.767 59.837 58.000 0.118 0.000 1.293 246 F CB -1.060 37.974 39.000 0.056 0.000 1.013 246 F HN -0.153 nan 8.300 nan 0.000 0.486 247 E N 0.798 121.138 120.200 0.234 0.000 2.085 247 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 247 E C 2.181 178.847 176.600 0.110 0.000 0.994 247 E CA 1.441 57.919 56.400 0.130 0.000 0.801 247 E CB -0.472 29.271 29.700 0.071 0.000 0.743 247 E HN 0.247 nan 8.360 nan 0.000 0.453 248 A N 0.532 123.415 122.820 0.105 0.000 1.858 248 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 248 A C 2.217 179.899 177.584 0.162 0.000 1.190 248 A CA 1.582 53.690 52.037 0.120 0.000 0.617 248 A CB -0.998 18.085 19.000 0.139 0.000 0.827 248 A HN 0.393 nan 8.150 nan 0.000 0.443 249 L N 0.115 121.444 121.223 0.177 0.000 2.043 249 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 249 L C 2.188 179.164 176.870 0.177 0.000 1.075 249 L CA 2.429 57.384 54.840 0.193 0.000 0.752 249 L CB -0.623 41.533 42.059 0.161 0.000 0.891 249 L HN 0.403 nan 8.230 nan 0.000 0.432 250 K N -1.157 119.332 120.400 0.148 0.000 2.057 250 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 250 K C 2.056 178.720 176.600 0.105 0.000 1.049 250 K CA 1.984 58.342 56.287 0.117 0.000 0.931 250 K CB -0.312 32.246 32.500 0.097 0.000 0.714 250 K HN 0.384 nan 8.250 nan 0.000 0.440 251 M N 0.586 120.248 119.600 0.103 0.000 2.149 251 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 251 M C 2.195 178.553 176.300 0.096 0.000 1.064 251 M CA 1.313 56.666 55.300 0.089 0.000 1.102 251 M CB -0.356 32.295 32.600 0.084 0.000 1.369 251 M HN -0.039 nan 8.290 nan 0.000 0.408 252 V N 0.740 120.730 119.914 0.127 0.000 2.261 252 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 252 V C 2.312 178.460 176.094 0.090 0.000 1.047 252 V CA 1.686 64.058 62.300 0.121 0.000 1.015 252 V CB -0.767 31.170 31.823 0.190 0.000 0.642 252 V HN 0.450 nan 8.190 nan 0.000 0.446 253 L N -0.008 121.284 121.223 0.115 0.000 2.042 253 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 253 L C 2.672 179.587 176.870 0.076 0.000 1.076 253 L CA 2.208 57.112 54.840 0.106 0.000 0.749 253 L CB -0.624 41.518 42.059 0.139 0.000 0.893 253 L HN 0.468 nan 8.230 nan 0.000 0.432 254 E N 0.496 120.739 120.200 0.071 0.000 2.085 254 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 254 E C 0.898 177.524 176.600 0.043 0.000 0.994 254 E CA 1.004 57.436 56.400 0.054 0.000 0.801 254 E CB 0.262 29.993 29.700 0.052 0.000 0.743 254 E HN 0.396 nan 8.360 nan 0.000 0.453 294 S N 1.493 117.217 115.700 0.040 0.000 2.368 294 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 294 S C 1.926 176.425 174.600 -0.168 0.000 1.030 294 S CA 1.258 59.434 58.200 -0.041 0.000 0.999 294 S CB -0.387 62.750 63.200 -0.105 0.000 0.844 294 S HN 0.414 nan 8.310 nan 0.000 0.459 295 I N 0.083 120.452 120.570 -0.335 0.000 2.454 295 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 295 I C 1.619 177.420 176.117 -0.527 0.000 1.156 295 I CA 1.270 62.243 61.300 -0.546 0.000 1.433 295 I CB -0.318 37.081 38.000 -1.002 0.000 1.082 295 I HN 0.259 nan 8.210 nan 0.000 0.432 296 F N 0.476 120.321 119.950 -0.175 0.000 2.219 296 F HA -0.046 4.481 4.527 0.000 0.000 0.294 296 F C 2.351 178.132 175.800 -0.031 0.000 1.086 296 F CA 0.618 58.566 58.000 -0.087 0.000 1.330 296 F CB -0.358 38.625 39.000 -0.029 0.000 1.047 296 F HN 0.022 nan 8.300 nan 0.000 0.495 297 N N 0.003 118.809 118.700 0.177 0.000 2.223 297 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 297 N C 1.893 177.462 175.510 0.098 0.000 1.016 297 N CA 1.257 54.409 53.050 0.171 0.000 0.863 297 N CB -0.442 38.191 38.487 0.243 0.000 0.983 297 N HN 0.100 nan 8.380 nan 0.000 0.429 298 S N 0.848 116.570 115.700 0.036 0.000 2.368 298 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 298 S C 2.002 176.631 174.600 0.048 0.000 1.029 298 S CA 0.831 59.044 58.200 0.022 0.000 0.988 298 S CB -0.044 63.166 63.200 0.017 0.000 0.838 298 S HN 0.320 nan 8.310 nan 0.000 0.462 299 M N 0.542 120.205 119.600 0.104 0.000 2.175 299 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 299 M C 1.912 178.236 176.300 0.041 0.000 1.063 299 M CA 1.302 56.716 55.300 0.189 0.000 1.119 299 M CB -0.557 32.224 32.600 0.300 0.000 1.377 299 M HN 0.267 nan 8.290 nan 0.000 0.415 300 I N 0.098 120.686 120.570 0.031 0.000 2.252 300 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 300 I C 2.329 178.363 176.117 -0.138 0.000 1.102 300 I CA 0.898 62.160 61.300 -0.062 0.000 1.385 300 I CB -0.582 37.317 38.000 -0.169 0.000 1.064 300 I HN 0.364 nan 8.210 nan 0.000 0.414 301 N N 1.297 119.957 118.700 -0.067 0.000 2.104 301 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 301 N C 1.534 176.971 175.510 -0.121 0.000 1.024 301 N CA 1.340 54.346 53.050 -0.075 0.000 0.853 301 N CB -0.384 38.053 38.487 -0.083 0.000 1.008 301 N HN 0.335 nan 8.380 nan 0.000 0.424 302 N N 0.516 119.085 118.700 -0.218 0.000 2.272 302 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 302 N C 1.714 177.037 175.510 -0.312 0.000 1.014 302 N CA 0.610 53.427 53.050 -0.389 0.000 0.870 302 N CB 0.021 37.923 38.487 -0.975 0.000 0.975 302 N HN 0.332 nan 8.380 nan 0.000 0.433 303 L N 0.454 121.556 121.223 -0.201 0.000 2.127 303 L HA 0.000 4.340 4.340 -0.000 0.000 0.203 303 L C 2.214 179.132 176.870 0.080 0.000 1.080 303 L CA 0.432 55.288 54.840 0.026 0.000 0.768 303 L CB -0.211 41.965 42.059 0.195 0.000 0.924 303 L HN 0.054 nan 8.230 nan 0.000 0.444 304 I N -0.078 120.383 120.570 -0.181 0.000 2.099 304 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 304 I C 2.460 178.578 176.117 0.001 0.000 1.066 304 I CA 1.258 62.372 61.300 -0.310 0.000 1.324 304 I CB -0.310 37.416 38.000 -0.456 0.000 1.037 304 I HN 0.138 nan 8.210 nan 0.000 0.401 305 I N 0.837 121.447 120.570 0.067 0.000 2.145 305 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 305 I C 2.710 178.886 176.117 0.098 0.000 1.075 305 I CA 1.851 63.243 61.300 0.154 0.000 1.332 305 I CB -1.391 36.713 38.000 0.175 0.000 1.033 305 I HN 0.308 nan 8.210 nan 0.000 0.410 306 R N 0.024 120.565 120.500 0.069 0.000 2.080 306 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 306 R C 2.343 178.682 176.300 0.065 0.000 1.137 306 R CA 2.098 58.232 56.100 0.058 0.000 0.943 306 R CB -0.760 29.591 30.300 0.086 0.000 0.846 306 R HN 0.361 nan 8.270 nan 0.000 0.431 307 T N 1.893 116.512 114.554 0.109 0.000 2.607 307 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 307 T C 1.887 176.598 174.700 0.018 0.000 1.049 307 T CA 1.373 63.541 62.100 0.114 0.000 1.162 307 T CB -0.250 68.717 68.868 0.166 0.000 0.863 307 T HN 0.143 nan 8.240 nan 0.000 0.424 308 L N 0.334 121.559 121.223 0.004 0.000 2.131 308 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 308 L C 2.561 179.389 176.870 -0.070 0.000 1.092 308 L CA 0.970 55.791 54.840 -0.032 0.000 0.759 308 L CB -0.684 41.361 42.059 -0.023 0.000 0.903 308 L HN 0.262 nan 8.230 nan 0.000 0.435 309 L N -0.262 120.929 121.223 -0.053 0.000 2.027 309 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 309 L C 2.533 179.362 176.870 -0.069 0.000 1.074 309 L CA 1.322 56.108 54.840 -0.090 0.000 0.745 309 L CB -0.263 41.706 42.059 -0.149 0.000 0.898 309 L HN 0.267 nan 8.230 nan 0.000 0.433 310 L N -0.414 120.776 121.223 -0.055 0.000 2.265 310 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 310 L C 2.428 179.179 176.870 -0.198 0.000 1.117 310 L CA 1.170 55.998 54.840 -0.020 0.000 0.782 310 L CB -0.348 41.792 42.059 0.135 0.000 0.914 310 L HN 0.245 nan 8.230 nan 0.000 0.441 311 K N -0.949 119.224 120.400 -0.378 0.000 2.323 311 K HA -0.009 4.311 4.320 -0.000 0.000 0.197 311 K C 1.682 178.085 176.600 -0.329 0.000 1.043 311 K CA 0.739 56.654 56.287 -0.620 0.000 0.997 311 K CB 0.354 32.487 32.500 -0.610 0.000 0.807 311 K HN 0.117 nan 8.250 nan 0.000 0.497 312 T N -0.389 114.029 114.554 -0.226 0.000 3.040 312 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 312 T C -0.500 173.917 174.700 -0.473 0.000 1.064 312 T CA 0.574 62.485 62.100 -0.315 0.000 1.110 312 T CB 0.059 68.753 68.868 -0.290 0.000 0.921 312 T HN -0.002 nan 8.240 nan 0.000 0.480 313 Y N 0.520 120.713 120.300 -0.178 0.000 2.545 313 Y HA 0.533 5.083 4.550 -0.000 0.000 0.348 313 Y C 0.026 175.872 175.900 -0.090 0.000 1.002 313 Y CA -1.528 56.488 58.100 -0.139 0.000 1.039 313 Y CB 1.523 39.879 38.460 -0.173 0.000 1.271 313 Y HN -0.306 nan 8.280 nan 0.000 0.467 314 K N 0.133 120.600 120.400 0.111 0.000 2.098 314 K HA 0.532 4.852 4.320 -0.000 0.000 0.258 314 K C 0.481 177.142 176.600 0.101 0.000 0.973 314 K CA -0.100 56.236 56.287 0.080 0.000 0.898 314 K CB 1.354 33.885 32.500 0.051 0.000 1.057 314 K HN 0.939 nan 8.250 nan 0.000 0.447 315 G N 1.446 110.299 108.800 0.090 0.000 2.143 315 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 315 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 315 G C 0.058 175.038 174.900 0.133 0.000 0.991 315 G CA -0.366 44.798 45.100 0.107 0.000 0.689 315 G HN 0.402 nan 8.290 nan 0.000 0.522 316 I N 1.167 121.788 120.570 0.085 0.000 2.416 316 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 316 I C -0.100 176.084 176.117 0.111 0.000 1.051 316 I CA -0.497 60.832 61.300 0.048 0.000 1.375 316 I CB 1.369 39.298 38.000 -0.118 0.000 1.407 316 I HN 0.179 nan 8.210 nan 0.000 0.516 317 D N 6.978 127.524 120.400 0.243 0.000 2.460 317 D HA 0.233 4.873 4.640 -0.000 0.000 0.232 317 D C 0.955 177.332 176.300 0.127 0.000 1.079 317 D CA -0.432 53.660 54.000 0.154 0.000 0.864 317 D CB 0.880 41.790 40.800 0.184 0.000 1.048 317 D HN 0.389 nan 8.370 nan 0.000 0.523 318 L N 2.260 123.433 121.223 -0.082 0.000 2.349 318 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 318 L C 0.988 177.769 176.870 -0.148 0.000 1.130 318 L CA 0.736 55.402 54.840 -0.290 0.000 0.791 318 L CB -0.103 41.372 42.059 -0.974 0.000 0.918 318 L HN 0.390 nan 8.230 nan 0.000 0.444 319 D N -1.204 119.167 120.400 -0.048 0.000 2.310 319 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 319 D C 1.704 177.913 176.300 -0.153 0.000 0.965 319 D CA 1.021 55.011 54.000 -0.015 0.000 0.879 319 D CB -0.035 40.656 40.800 -0.182 0.000 0.921 319 D HN 0.363 nan 8.370 nan 0.000 0.510 320 H N -0.405 118.708 119.070 0.072 0.000 2.529 320 H HA 0.173 4.729 4.556 -0.000 0.000 0.277 320 H C 0.249 175.614 175.328 0.061 0.000 1.004 320 H CA -0.372 55.650 56.048 -0.043 0.000 1.167 320 H CB 0.093 29.682 29.762 -0.288 0.000 1.445 320 H HN 0.098 nan 8.280 nan 0.000 0.554 321 L N 1.954 123.341 121.223 0.275 0.000 2.265 321 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 321 L C -0.550 176.420 176.870 0.165 0.000 1.058 321 L CA -0.365 54.653 54.840 0.296 0.000 0.809 321 L CB 0.668 42.858 42.059 0.219 0.000 1.179 321 L HN -0.259 nan 8.230 nan 0.000 0.429 322 K N 8.010 128.474 120.400 0.107 0.000 2.483 322 K HA 0.529 4.849 4.320 -0.000 0.000 0.256 322 K C -0.918 175.643 176.600 -0.065 0.000 0.961 322 K CA -0.248 56.052 56.287 0.021 0.000 0.873 322 K CB 1.621 34.115 32.500 -0.010 0.000 1.107 322 K HN 0.901 nan 8.250 nan 0.000 0.432 323 M N 1.128 120.683 119.600 -0.075 0.000 2.531 323 M HA 0.641 5.121 4.480 -0.000 0.000 0.286 323 M C -1.209 175.006 176.300 -0.141 0.000 1.232 323 M CA -0.904 54.291 55.300 -0.176 0.000 0.877 323 M CB 2.113 34.614 32.600 -0.164 0.000 1.726 323 M HN 0.305 nan 8.290 nan 0.000 0.463 324 I N 1.897 122.331 120.570 -0.227 0.000 2.478 324 I HA 0.784 4.954 4.170 -0.000 0.000 0.287 324 I C -0.767 175.331 176.117 -0.031 0.000 1.042 324 I CA -0.792 60.445 61.300 -0.105 0.000 1.067 324 I CB 2.032 39.962 38.000 -0.117 0.000 1.233 324 I HN 0.969 nan 8.210 nan 0.000 0.431 325 A N 5.574 128.471 122.820 0.128 0.000 2.356 325 A HA 0.719 5.039 4.320 -0.000 0.000 0.323 325 A C -1.664 176.095 177.584 0.292 0.000 1.119 325 A CA -0.475 51.684 52.037 0.204 0.000 0.790 325 A CB 1.343 20.367 19.000 0.041 0.000 1.273 325 A HN 0.742 nan 8.150 nan 0.000 0.452 326 Y N 1.693 122.080 120.300 0.144 0.000 2.609 326 Y HA 0.469 5.019 4.550 -0.000 0.000 0.350 326 Y C 0.879 176.745 175.900 -0.057 0.000 1.050 326 Y CA 0.600 58.710 58.100 0.017 0.000 1.290 326 Y CB 0.527 38.921 38.460 -0.110 0.000 1.094 326 Y HN 1.678 nan 8.280 nan 0.000 0.583 327 G N 3.835 112.697 108.800 0.103 0.000 2.536 327 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.280 327 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.280 327 G C 0.755 175.509 174.900 -0.242 0.000 1.152 327 G CA 0.655 45.774 45.100 0.031 0.000 0.970 327 G HN 0.709 nan 8.290 nan 0.000 0.549 328 D N 1.159 121.293 120.400 -0.443 0.000 2.323 328 D HA 0.083 4.723 4.640 -0.000 0.000 0.209 328 D C 0.615 176.731 176.300 -0.306 0.000 0.973 328 D CA 1.006 54.447 54.000 -0.931 0.000 0.874 328 D CB -0.219 40.025 40.800 -0.927 0.000 0.930 328 D HN 0.376 nan 8.370 nan 0.000 0.521 329 D N 0.482 120.816 120.400 -0.111 0.000 2.345 329 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 329 D C -0.831 175.558 176.300 0.148 0.000 1.108 329 D CA -0.357 53.650 54.000 0.010 0.000 0.894 329 D CB 1.734 42.526 40.800 -0.015 0.000 1.203 329 D HN -0.085 nan 8.370 nan 0.000 0.430 330 V N 4.767 124.737 119.914 0.093 0.000 3.077 330 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 330 V C -1.503 174.395 176.094 -0.326 0.000 1.276 330 V CA -0.886 61.390 62.300 -0.041 0.000 0.993 330 V CB 2.055 33.742 31.823 -0.226 0.000 1.076 330 V HN 0.578 nan 8.190 nan 0.000 0.434 331 I N 5.731 125.901 120.570 -0.666 0.000 2.389 331 I HA 0.900 5.070 4.170 -0.000 0.000 0.288 331 I C -0.121 175.579 176.117 -0.695 0.000 0.999 331 I CA -0.080 60.767 61.300 -0.754 0.000 1.129 331 I CB 1.386 38.777 38.000 -1.014 0.000 1.288 331 I HN 0.978 nan 8.210 nan 0.000 0.444 332 A N 5.002 127.346 122.820 -0.794 0.000 2.435 332 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 332 A C -0.908 176.237 177.584 -0.731 0.000 1.147 332 A CA -0.215 51.287 52.037 -0.891 0.000 0.775 332 A CB 1.848 19.909 19.000 -1.566 0.000 1.340 332 A HN 0.785 nan 8.150 nan 0.000 0.427 333 S N -1.033 114.471 115.700 -0.328 0.000 2.611 333 S HA 0.768 5.238 4.470 -0.000 0.000 0.268 333 S C -1.357 173.435 174.600 0.321 0.000 1.156 333 S CA -0.576 57.639 58.200 0.025 0.000 0.817 333 S CB 1.184 64.325 63.200 -0.098 0.000 1.122 333 S HN 1.909 nan 8.310 nan 0.000 0.466 334 Y N 0.117 120.473 120.300 0.094 0.000 2.641 334 Y HA 0.506 5.056 4.550 0.000 0.000 0.333 334 Y C -2.778 173.071 175.900 -0.086 0.000 1.174 334 Y CA -1.744 56.365 58.100 0.017 0.000 1.057 334 Y CB 1.764 40.220 38.460 -0.006 0.000 1.322 334 Y HN 0.491 nan 8.280 nan 0.000 0.457 335 P HA -0.087 nan 4.420 nan 0.000 0.218 335 P C -0.470 176.588 177.300 -0.404 0.000 1.148 335 P CA 1.802 64.529 63.100 -0.622 0.000 0.822 335 P CB 0.153 31.278 31.700 -0.959 0.000 0.784 336 H N -1.121 117.890 119.070 -0.098 0.000 2.525 336 H HA 0.256 4.812 4.556 -0.000 0.000 0.340 336 H C 0.028 175.375 175.328 0.031 0.000 1.168 336 H CA -0.912 55.139 56.048 0.005 0.000 1.247 336 H CB 0.529 30.314 29.762 0.039 0.000 1.568 336 H HN 0.015 nan 8.280 nan 0.000 0.536 337 E N 1.430 121.699 120.200 0.115 0.000 2.366 337 E HA 0.203 4.553 4.350 -0.000 0.000 0.266 337 E C -0.818 175.733 176.600 -0.081 0.000 1.015 337 E CA -0.228 56.187 56.400 0.026 0.000 0.906 337 E CB 0.542 30.254 29.700 0.019 0.000 0.979 337 E HN 0.166 nan 8.360 nan 0.000 0.443 338 V N 4.523 124.331 119.914 -0.176 0.000 2.547 338 V HA 0.152 4.272 4.120 -0.000 0.000 0.299 338 V C -0.574 175.393 176.094 -0.212 0.000 1.040 338 V CA -0.747 61.309 62.300 -0.408 0.000 0.913 338 V CB 2.022 33.346 31.823 -0.832 0.000 0.992 338 V HN 0.682 nan 8.190 nan 0.000 0.449 339 D N 3.033 123.387 120.400 -0.076 0.000 2.317 339 D HA 0.484 5.124 4.640 -0.000 0.000 0.234 339 D C 0.783 176.964 176.300 -0.199 0.000 1.112 339 D CA -0.042 53.904 54.000 -0.090 0.000 0.840 339 D CB 1.906 42.667 40.800 -0.064 0.000 1.078 339 D HN 0.604 nan 8.370 nan 0.000 0.486 340 A N 2.207 124.913 122.820 -0.190 0.000 2.015 340 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 340 A C 2.063 179.204 177.584 -0.737 0.000 1.163 340 A CA 1.577 53.450 52.037 -0.272 0.000 0.646 340 A CB -0.310 18.749 19.000 0.097 0.000 0.806 340 A HN 0.527 nan 8.150 nan 0.000 0.448 341 S N -0.202 114.892 115.700 -1.009 0.000 2.402 341 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 341 S C 1.780 176.011 174.600 -0.615 0.000 1.021 341 S CA 1.338 58.749 58.200 -1.315 0.000 0.974 341 S CB -0.515 62.158 63.200 -0.878 0.000 0.800 341 S HN 0.465 nan 8.310 nan 0.000 0.484 342 L N 0.293 121.261 121.223 -0.425 0.000 2.209 342 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 342 L C 2.487 179.171 176.870 -0.311 0.000 1.094 342 L CA 0.542 55.187 54.840 -0.325 0.000 0.790 342 L CB -0.409 41.458 42.059 -0.319 0.000 0.932 342 L HN 0.296 nan 8.230 nan 0.000 0.447 343 L N -0.252 120.774 121.223 -0.328 0.000 2.093 343 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 343 L C 2.868 179.536 176.870 -0.336 0.000 1.085 343 L CA 1.057 55.712 54.840 -0.310 0.000 0.755 343 L CB -0.689 41.158 42.059 -0.354 0.000 0.904 343 L HN 0.231 nan 8.230 nan 0.000 0.435 344 A N -0.683 121.888 122.820 -0.415 0.000 1.933 344 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 344 A C 2.270 179.761 177.584 -0.155 0.000 1.175 344 A CA 1.283 53.141 52.037 -0.299 0.000 0.628 344 A CB -0.341 18.511 19.000 -0.247 0.000 0.814 344 A HN 0.366 nan 8.150 nan 0.000 0.444 345 Q N 0.068 119.764 119.800 -0.172 0.000 2.002 345 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 345 Q C 2.448 178.406 176.000 -0.070 0.000 0.988 345 Q CA 1.917 57.655 55.803 -0.109 0.000 0.843 345 Q CB -0.912 27.745 28.738 -0.135 0.000 0.908 345 Q HN 0.613 nan 8.270 nan 0.000 0.420 346 S N 0.351 116.000 115.700 -0.084 0.000 2.419 346 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 346 S C 1.819 176.501 174.600 0.137 0.000 1.019 346 S CA 1.002 59.198 58.200 -0.007 0.000 0.982 346 S CB -0.472 62.708 63.200 -0.035 0.000 0.789 346 S HN 0.633 nan 8.310 nan 0.000 0.490 347 G N 1.444 110.299 108.800 0.091 0.000 2.443 347 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 347 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 347 G C 1.366 176.402 174.900 0.226 0.000 1.131 347 G CA 0.503 45.725 45.100 0.203 0.000 0.775 347 G HN 0.454 nan 8.290 nan 0.000 0.547 348 K N 0.606 121.070 120.400 0.107 0.000 2.097 348 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 348 K C 1.788 178.410 176.600 0.038 0.000 1.049 348 K CA 1.260 57.591 56.287 0.074 0.000 0.933 348 K CB -0.069 32.447 32.500 0.026 0.000 0.717 348 K HN 0.171 nan 8.250 nan 0.000 0.442 349 D N -0.234 120.141 120.400 -0.042 0.000 2.384 349 D HA -0.141 4.499 4.640 -0.000 0.000 0.222 349 D C 0.511 176.559 176.300 -0.420 0.000 0.976 349 D CA 1.195 55.038 54.000 -0.262 0.000 0.915 349 D CB 0.034 40.578 40.800 -0.427 0.000 0.896 349 D HN 0.358 nan 8.370 nan 0.000 0.523 350 Y N -0.939 119.445 120.300 0.139 0.000 2.682 350 Y HA 0.356 4.906 4.550 -0.000 0.000 0.251 350 Y C 1.755 177.803 175.900 0.247 0.000 1.172 350 Y CA -0.227 58.008 58.100 0.225 0.000 1.186 350 Y CB 0.869 39.589 38.460 0.433 0.000 1.216 350 Y HN -0.023 nan 8.280 nan 0.000 0.540 351 G N 0.731 109.679 108.800 0.248 0.000 2.189 351 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 351 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 351 G C 0.088 175.123 174.900 0.224 0.000 0.975 351 G CA 0.201 45.423 45.100 0.204 0.000 0.644 351 G HN 0.294 nan 8.290 nan 0.000 0.537 352 L N 0.880 122.271 121.223 0.280 0.000 2.349 352 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 352 L C 0.376 177.377 176.870 0.218 0.000 1.115 352 L CA -0.095 54.911 54.840 0.277 0.000 0.820 352 L CB 1.404 43.662 42.059 0.332 0.000 1.135 352 L HN 0.048 nan 8.230 nan 0.000 0.445 353 T N 4.403 119.098 114.554 0.234 0.000 2.963 353 T HA 0.508 4.858 4.350 -0.000 0.000 0.343 353 T C -0.113 174.700 174.700 0.189 0.000 1.146 353 T CA -0.399 61.808 62.100 0.177 0.000 1.016 353 T CB 0.334 69.296 68.868 0.156 0.000 1.046 353 T HN 0.362 nan 8.240 nan 0.000 0.496 354 M N 3.068 122.732 119.600 0.107 0.000 2.300 354 M HA 0.530 5.010 4.480 -0.000 0.000 0.348 354 M C 0.517 176.922 176.300 0.175 0.000 1.151 354 M CA -0.538 54.795 55.300 0.055 0.000 1.046 354 M CB 1.664 34.094 32.600 -0.284 0.000 1.647 354 M HN 0.542 nan 8.290 nan 0.000 0.451 355 T N 0.331 115.001 114.554 0.194 0.000 2.883 355 T HA 0.679 5.029 4.350 -0.000 0.000 0.296 355 T C -2.927 171.757 174.700 -0.027 0.000 1.117 355 T CA -2.335 59.805 62.100 0.066 0.000 1.006 355 T CB 1.498 70.354 68.868 -0.019 0.000 1.191 355 T HN 0.235 nan 8.240 nan 0.000 0.508 356 P HA 0.212 nan 4.420 nan 0.000 0.268 356 P C -0.469 176.803 177.300 -0.046 0.000 1.189 356 P CA 0.070 62.918 63.100 -0.420 0.000 0.771 356 P CB 0.076 31.421 31.700 -0.592 0.000 0.822 357 A N 2.618 125.467 122.820 0.048 0.000 2.450 357 A HA 0.210 4.530 4.320 -0.000 0.000 0.255 357 A C 0.168 177.747 177.584 -0.008 0.000 1.096 357 A CA -0.065 51.989 52.037 0.027 0.000 0.778 357 A CB -0.617 18.398 19.000 0.025 0.000 1.031 357 A HN 0.725 nan 8.150 nan 0.000 0.494 358 D N 1.422 121.812 120.400 -0.017 0.000 2.828 358 D HA -0.151 4.489 4.640 -0.000 0.000 0.241 358 D C -0.021 176.274 176.300 -0.009 0.000 1.142 358 D CA 1.455 55.446 54.000 -0.016 0.000 0.755 358 D CB -1.426 39.363 40.800 -0.018 0.000 1.014 358 D HN 0.884 nan 8.370 nan 0.000 0.420 359 K N -1.594 118.797 120.400 -0.014 0.000 3.100 359 K HA -0.273 4.047 4.320 -0.000 0.000 0.261 359 K C 0.289 176.867 176.600 -0.036 0.000 0.920 359 K CA 0.999 57.273 56.287 -0.021 0.000 0.683 359 K CB -1.105 31.393 32.500 -0.003 0.000 1.349 359 K HN 0.413 nan 8.250 nan 0.000 0.473 360 S N -0.549 115.115 115.700 -0.060 0.000 2.565 360 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 360 S C 1.598 176.130 174.600 -0.113 0.000 1.326 360 S CA 0.070 58.230 58.200 -0.066 0.000 1.045 360 S CB 1.363 64.527 63.200 -0.061 0.000 0.918 360 S HN 0.368 nan 8.310 nan 0.000 0.505 361 A N 3.900 126.673 122.820 -0.078 0.000 1.877 361 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 361 A C 1.365 178.868 177.584 -0.134 0.000 1.186 361 A CA 1.807 53.793 52.037 -0.084 0.000 0.620 361 A CB -1.227 17.747 19.000 -0.042 0.000 0.822 361 A HN 0.995 nan 8.150 nan 0.000 0.443 362 T N -4.877 109.607 114.554 -0.116 0.000 2.940 362 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 362 T C -0.500 174.113 174.700 -0.146 0.000 1.045 362 T CA -0.759 61.271 62.100 -0.116 0.000 1.018 362 T CB 1.015 69.881 68.868 -0.004 0.000 1.151 362 T HN 0.062 nan 8.240 nan 0.000 0.529 363 F N 1.778 121.738 119.950 0.018 0.000 2.413 363 F HA 0.453 4.980 4.527 -0.000 0.000 0.359 363 F C 0.984 176.797 175.800 0.021 0.000 1.122 363 F CA -0.346 57.667 58.000 0.022 0.000 1.160 363 F CB 0.668 39.675 39.000 0.012 0.000 1.146 363 F HN 0.434 nan 8.300 nan 0.000 0.514 364 E N 1.370 121.686 120.200 0.194 0.000 2.359 364 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 364 E C -0.443 176.222 176.600 0.109 0.000 0.920 364 E CA -0.902 55.572 56.400 0.122 0.000 0.788 364 E CB 1.594 31.339 29.700 0.076 0.000 1.279 364 E HN 0.282 nan 8.360 nan 0.000 0.438 365 T N 0.699 115.297 114.554 0.073 0.000 2.934 365 T HA 0.125 4.475 4.350 -0.000 0.000 0.306 365 T C 0.219 174.938 174.700 0.031 0.000 1.042 365 T CA -0.060 62.071 62.100 0.051 0.000 1.145 365 T CB 0.212 69.100 68.868 0.033 0.000 0.982 365 T HN 0.081 nan 8.240 nan 0.000 0.544 366 V N 5.022 124.938 119.914 0.004 0.000 2.406 366 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 366 V C 0.825 176.838 176.094 -0.136 0.000 1.043 366 V CA -0.623 61.641 62.300 -0.060 0.000 0.915 366 V CB 0.967 32.732 31.823 -0.096 0.000 0.988 366 V HN 1.142 nan 8.190 nan 0.000 0.466 367 T N -0.023 114.458 114.554 -0.122 0.000 2.926 367 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 367 T C 0.232 174.828 174.700 -0.173 0.000 1.054 367 T CA -0.670 61.350 62.100 -0.134 0.000 1.015 367 T CB 1.235 70.108 68.868 0.007 0.000 1.167 367 T HN 0.476 nan 8.240 nan 0.000 0.526 368 W N 0.089 121.358 121.300 -0.051 0.000 2.721 368 W HA 0.135 4.795 4.660 0.000 0.000 0.245 368 W C 2.279 178.832 176.519 0.057 0.000 1.276 368 W CA 0.417 57.715 57.345 -0.077 0.000 1.342 368 W CB 0.150 29.552 29.460 -0.097 0.000 1.135 368 W HN 0.902 nan 8.180 nan 0.000 0.654 369 E N 0.670 121.029 120.200 0.265 0.000 2.251 369 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 369 E C 1.864 178.643 176.600 0.298 0.000 0.964 369 E CA 1.209 57.760 56.400 0.252 0.000 0.868 369 E CB -0.034 29.762 29.700 0.159 0.000 0.828 369 E HN 0.228 nan 8.360 nan 0.000 0.481 370 N N 0.122 118.966 118.700 0.241 0.000 2.282 370 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 370 N C 0.316 175.973 175.510 0.245 0.000 1.099 370 N CA -0.123 53.108 53.050 0.302 0.000 0.878 370 N CB 0.247 38.834 38.487 0.167 0.000 0.993 370 N HN -0.035 nan 8.380 nan 0.000 0.481 371 V N 1.695 121.683 119.914 0.124 0.000 2.811 371 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 371 V C -0.026 176.103 176.094 0.057 0.000 1.063 371 V CA 0.322 62.608 62.300 -0.022 0.000 1.088 371 V CB 0.848 32.495 31.823 -0.293 0.000 0.982 371 V HN 0.648 nan 8.190 nan 0.000 0.485 372 T N 3.969 118.505 114.554 -0.031 0.000 2.909 372 T HA 0.666 5.016 4.350 -0.000 0.000 0.299 372 T C -1.158 173.678 174.700 0.228 0.000 1.073 372 T CA -0.572 61.508 62.100 -0.034 0.000 0.999 372 T CB 1.623 70.244 68.868 -0.412 0.000 1.098 372 T HN 0.588 nan 8.240 nan 0.000 0.477 373 F N 3.958 124.020 119.950 0.187 0.000 2.581 373 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 373 F C 0.190 176.128 175.800 0.231 0.000 1.113 373 F CA -2.209 55.908 58.000 0.195 0.000 0.935 373 F CB 1.260 40.416 39.000 0.260 0.000 1.232 373 F HN 0.813 nan 8.300 nan 0.000 0.445 374 L N 5.854 126.844 121.223 -0.388 0.000 3.737 374 L HA -0.390 3.950 4.340 -0.000 0.000 0.418 374 L C 0.778 177.504 176.870 -0.239 0.000 1.216 374 L CA 1.058 55.641 54.840 -0.427 0.000 0.915 374 L CB -1.629 40.155 42.059 -0.460 0.000 1.834 374 L HN 0.914 nan 8.230 nan 0.000 0.943 375 K N -2.845 117.460 120.400 -0.157 0.000 3.472 375 K HA -0.199 4.121 4.320 -0.000 0.000 0.315 375 K C 0.392 176.890 176.600 -0.170 0.000 1.320 375 K CA 1.708 57.901 56.287 -0.156 0.000 0.962 375 K CB -0.764 31.645 32.500 -0.150 0.000 1.251 375 K HN 0.583 nan 8.250 nan 0.000 0.443 376 R N 0.044 120.478 120.500 -0.110 0.000 2.532 376 R HA 0.514 4.854 4.340 -0.000 0.000 0.295 376 R C -0.063 176.262 176.300 0.043 0.000 0.968 376 R CA -0.733 55.303 56.100 -0.106 0.000 0.916 376 R CB 0.697 30.776 30.300 -0.368 0.000 1.124 376 R HN -0.125 nan 8.270 nan 0.000 0.463 377 F N 0.929 120.954 119.950 0.125 0.000 2.368 377 F HA 0.387 4.914 4.527 -0.000 0.000 0.315 377 F C 0.133 176.129 175.800 0.327 0.000 1.145 377 F CA -0.242 57.936 58.000 0.296 0.000 1.095 377 F CB 0.668 39.782 39.000 0.189 0.000 1.286 377 F HN 0.259 nan 8.300 nan 0.000 0.530 378 F N 1.652 121.960 119.950 0.597 0.000 2.402 378 F HA 0.552 5.079 4.527 -0.000 0.000 0.355 378 F C -0.245 175.765 175.800 0.350 0.000 1.123 378 F CA -0.848 57.453 58.000 0.503 0.000 1.021 378 F CB 1.040 40.268 39.000 0.380 0.000 1.160 378 F HN 0.048 nan 8.300 nan 0.000 0.451 379 R N 2.259 123.011 120.500 0.421 0.000 2.514 379 R HA 0.619 4.959 4.340 -0.000 0.000 0.296 379 R C -0.625 175.875 176.300 0.334 0.000 1.012 379 R CA -0.997 55.278 56.100 0.291 0.000 0.897 379 R CB 1.871 32.267 30.300 0.160 0.000 1.184 379 R HN 0.711 nan 8.270 nan 0.000 0.440 380 A N 2.197 125.184 122.820 0.278 0.000 2.462 380 A HA 0.081 4.401 4.320 -0.000 0.000 0.243 380 A C 0.107 177.922 177.584 0.385 0.000 1.076 380 A CA -0.128 52.090 52.037 0.302 0.000 0.773 380 A CB 0.131 19.260 19.000 0.215 0.000 1.010 380 A HN 0.694 nan 8.150 nan 0.000 0.493 381 D N 0.592 121.293 120.400 0.501 0.000 2.372 381 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 381 D C 0.818 177.328 176.300 0.350 0.000 1.121 381 D CA 0.116 54.481 54.000 0.610 0.000 0.898 381 D CB 0.727 42.001 40.800 0.791 0.000 1.202 381 D HN 0.538 nan 8.370 nan 0.000 0.428 382 E N 1.713 122.081 120.200 0.280 0.000 2.152 382 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 382 E C 1.355 178.008 176.600 0.088 0.000 0.983 382 E CA 0.809 57.298 56.400 0.148 0.000 0.818 382 E CB 0.049 29.811 29.700 0.102 0.000 0.758 382 E HN 0.309 nan 8.360 nan 0.000 0.467 383 K N -0.318 120.166 120.400 0.139 0.000 2.098 383 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 383 K C -0.436 175.853 176.600 -0.518 0.000 1.051 383 K CA 0.856 57.040 56.287 -0.172 0.000 0.957 383 K CB 0.246 32.695 32.500 -0.084 0.000 0.738 383 K HN 0.075 nan 8.250 nan 0.000 0.447 384 Y N -0.251 120.115 120.300 0.111 0.000 2.646 384 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 384 Y C -2.164 173.742 175.900 0.009 0.000 1.004 384 Y CA -2.682 55.406 58.100 -0.021 0.000 1.301 384 Y CB 1.753 40.172 38.460 -0.068 0.000 1.093 384 Y HN 0.052 nan 8.280 nan 0.000 0.530 385 P HA -0.166 nan 4.420 nan 0.000 0.220 385 P C 0.996 178.493 177.300 0.328 0.000 1.144 385 P CA 1.484 64.664 63.100 0.133 0.000 0.800 385 P CB 0.099 31.820 31.700 0.035 0.000 0.772 386 F N -1.582 118.369 119.950 0.002 0.000 2.789 386 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 386 F C 1.104 176.809 175.800 -0.158 0.000 1.132 386 F CA -0.483 57.471 58.000 -0.077 0.000 1.404 386 F CB -0.891 38.050 39.000 -0.097 0.000 1.114 386 F HN -0.137 nan 8.300 nan 0.000 0.584 387 L N 2.360 123.587 121.223 0.006 0.000 2.260 387 L HA 0.279 4.619 4.340 -0.000 0.000 0.289 387 L C -0.211 176.766 176.870 0.178 0.000 1.057 387 L CA -0.391 54.294 54.840 -0.259 0.000 0.811 387 L CB 0.951 42.657 42.059 -0.589 0.000 1.184 387 L HN -0.227 nan 8.230 nan 0.000 0.429 388 I N 3.273 123.997 120.570 0.257 0.000 2.304 388 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 388 I C 0.605 177.003 176.117 0.469 0.000 1.018 388 I CA -0.373 61.155 61.300 0.380 0.000 1.260 388 I CB 0.624 38.824 38.000 0.333 0.000 1.390 388 I HN 0.467 nan 8.210 nan 0.000 0.475 389 H N 7.324 126.594 119.070 0.334 0.000 2.803 389 H HA 0.205 4.761 4.556 -0.000 0.000 0.330 389 H C -2.161 172.977 175.328 -0.317 0.000 1.057 389 H CA -1.281 54.699 56.048 -0.114 0.000 1.458 389 H CB 0.872 30.497 29.762 -0.228 0.000 1.470 389 H HN 0.215 nan 8.280 nan 0.000 0.560 390 P HA 0.087 nan 4.420 nan 0.000 0.293 390 P C -0.748 176.107 177.300 -0.742 0.000 1.300 390 P CA -0.359 62.027 63.100 -1.190 0.000 0.792 390 P CB 1.044 31.761 31.700 -1.638 0.000 0.925 391 V N 5.074 124.786 119.914 -0.337 0.000 2.325 391 V HA 0.355 4.475 4.120 -0.000 0.000 0.280 391 V C 0.103 176.179 176.094 -0.030 0.000 1.016 391 V CA -0.444 61.759 62.300 -0.162 0.000 0.818 391 V CB 1.131 32.940 31.823 -0.023 0.000 1.019 391 V HN 0.593 nan 8.190 nan 0.000 0.434 392 M N 7.328 126.846 119.600 -0.136 0.000 2.144 392 M HA 0.470 4.950 4.480 -0.000 0.000 0.356 392 M C -2.489 173.792 176.300 -0.033 0.000 1.217 392 M CA -1.676 53.576 55.300 -0.081 0.000 1.087 392 M CB 1.806 34.307 32.600 -0.164 0.000 1.609 392 M HN 0.310 nan 8.290 nan 0.000 0.467 393 P HA -0.038 nan 4.420 nan 0.000 0.265 393 P C 0.490 177.767 177.300 -0.039 0.000 1.193 393 P CA -0.074 63.055 63.100 0.048 0.000 0.765 393 P CB 0.446 32.226 31.700 0.134 0.000 0.823 394 M N 2.716 122.279 119.600 -0.063 0.000 2.144 394 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 394 M C 1.844 178.136 176.300 -0.013 0.000 1.067 394 M CA 1.881 57.109 55.300 -0.120 0.000 1.095 394 M CB -1.210 31.356 32.600 -0.057 0.000 1.365 394 M HN 0.445 nan 8.290 nan 0.000 0.406 395 K N 0.504 120.951 120.400 0.077 0.000 2.001 395 K HA -0.270 4.050 4.320 -0.000 0.000 0.214 395 K C 1.890 178.542 176.600 0.087 0.000 1.050 395 K CA 2.222 58.583 56.287 0.123 0.000 0.934 395 K CB -0.186 32.364 32.500 0.084 0.000 0.718 395 K HN 0.169 nan 8.250 nan 0.000 0.443 396 E N 0.851 121.071 120.200 0.033 0.000 2.171 396 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 396 E C 1.779 178.374 176.600 -0.008 0.000 0.997 396 E CA 1.634 58.041 56.400 0.011 0.000 0.810 396 E CB -0.184 29.506 29.700 -0.016 0.000 0.738 396 E HN 0.503 nan 8.360 nan 0.000 0.467 397 I N -0.160 120.364 120.570 -0.076 0.000 2.286 397 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 397 I C 2.270 178.360 176.117 -0.045 0.000 1.104 397 I CA 0.973 62.184 61.300 -0.149 0.000 1.397 397 I CB -0.414 37.352 38.000 -0.390 0.000 1.072 397 I HN 0.241 nan 8.210 nan 0.000 0.417 398 H N 1.364 120.460 119.070 0.044 0.000 2.387 398 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 398 H C 1.659 177.052 175.328 0.109 0.000 1.090 398 H CA 1.237 57.364 56.048 0.130 0.000 1.332 398 H CB -0.074 29.754 29.762 0.110 0.000 1.386 398 H HN 0.476 nan 8.280 nan 0.000 0.516 399 E N 0.053 120.372 120.200 0.198 0.000 2.511 399 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 399 E C 1.441 178.119 176.600 0.129 0.000 1.066 399 E CA 0.192 56.675 56.400 0.138 0.000 0.871 399 E CB 0.260 30.018 29.700 0.097 0.000 0.863 399 E HN 0.199 nan 8.360 nan 0.000 0.520 400 S N 0.528 116.315 115.700 0.145 0.000 2.517 400 S HA 0.140 4.610 4.470 -0.000 0.000 0.214 400 S C 0.885 175.668 174.600 0.304 0.000 0.991 400 S CA -0.267 58.039 58.200 0.176 0.000 0.906 400 S CB 0.287 63.562 63.200 0.125 0.000 0.789 400 S HN 0.156 nan 8.310 nan 0.000 0.513 401 I N 2.880 123.613 120.570 0.272 0.000 2.752 401 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 401 I C 0.330 176.613 176.117 0.277 0.000 1.197 401 I CA 0.349 61.837 61.300 0.314 0.000 1.432 401 I CB 0.189 38.337 38.000 0.247 0.000 1.359 401 I HN -0.019 nan 8.210 nan 0.000 0.571 402 R N 4.770 125.447 120.500 0.295 0.000 2.651 402 R HA 0.314 4.654 4.340 -0.000 0.000 0.278 402 R C -1.551 174.879 176.300 0.216 0.000 1.010 402 R CA -0.704 55.486 56.100 0.149 0.000 0.896 402 R CB 1.347 31.603 30.300 -0.073 0.000 1.211 402 R HN 0.540 nan 8.270 nan 0.000 0.456 403 W N 4.679 125.988 121.300 0.015 0.000 2.253 403 W HA 0.314 4.974 4.660 -0.000 0.000 0.348 403 W C -0.566 175.946 176.519 -0.011 0.000 0.920 403 W CA -0.668 56.684 57.345 0.013 0.000 1.518 403 W CB 0.524 29.993 29.460 0.014 0.000 1.446 403 W HN 0.536 nan 8.180 nan 0.000 0.361 404 T N 4.030 118.432 114.554 -0.254 0.000 2.897 404 T HA -0.217 4.133 4.350 -0.000 0.000 0.304 404 T C 1.499 175.890 174.700 -0.515 0.000 1.051 404 T CA 0.429 62.333 62.100 -0.327 0.000 1.132 404 T CB 0.733 69.456 68.868 -0.243 0.000 1.066 404 T HN 0.560 nan 8.240 nan 0.000 0.518 405 K N 0.992 121.190 120.400 -0.335 0.000 2.442 405 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 405 K C 0.434 176.831 176.600 -0.339 0.000 1.044 405 K CA 1.057 57.153 56.287 -0.320 0.000 0.941 405 K CB 0.221 32.614 32.500 -0.178 0.000 0.759 405 K HN 0.578 nan 8.250 nan 0.000 0.472 406 D N -0.282 119.930 120.400 -0.315 0.000 2.440 406 D HA 0.175 4.815 4.640 -0.000 0.000 0.252 406 D C -2.200 173.937 176.300 -0.271 0.000 1.180 406 D CA -2.524 51.332 54.000 -0.239 0.000 0.894 406 D CB 1.815 42.530 40.800 -0.142 0.000 1.111 406 D HN -0.169 nan 8.370 nan 0.000 0.544 407 P HA -0.159 nan 4.420 nan 0.000 0.218 407 P C 1.219 178.492 177.300 -0.045 0.000 1.146 407 P CA 1.037 64.017 63.100 -0.200 0.000 0.820 407 P CB 0.251 31.935 31.700 -0.026 0.000 0.778 408 R N -1.001 119.473 120.500 -0.044 0.000 2.159 408 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 408 R C 1.584 177.888 176.300 0.007 0.000 1.131 408 R CA 1.031 57.127 56.100 -0.005 0.000 0.982 408 R CB -0.733 29.560 30.300 -0.012 0.000 0.868 408 R HN 0.343 nan 8.270 nan 0.000 0.453 409 N N -0.080 118.610 118.700 -0.016 0.000 2.457 409 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 409 N C 1.320 176.874 175.510 0.073 0.000 1.050 409 N CA 0.858 53.916 53.050 0.013 0.000 0.906 409 N CB 0.011 38.481 38.487 -0.029 0.000 0.968 409 N HN 0.152 nan 8.380 nan 0.000 0.445 410 T N 1.483 116.084 114.554 0.079 0.000 2.635 410 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 410 T C 1.963 176.761 174.700 0.164 0.000 1.040 410 T CA 1.701 63.898 62.100 0.161 0.000 1.156 410 T CB -0.243 68.748 68.868 0.205 0.000 0.863 410 T HN 0.277 nan 8.240 nan 0.000 0.430 411 Q N 1.476 121.345 119.800 0.115 0.000 2.014 411 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 411 Q C 1.798 177.853 176.000 0.091 0.000 0.993 411 Q CA 2.137 57.994 55.803 0.090 0.000 0.850 411 Q CB -0.651 28.127 28.738 0.067 0.000 0.916 411 Q HN 0.382 nan 8.270 nan 0.000 0.417 412 D N -1.169 119.286 120.400 0.092 0.000 2.178 412 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 412 D C 1.696 178.065 176.300 0.115 0.000 0.980 412 D CA 1.381 55.434 54.000 0.088 0.000 0.842 412 D CB -0.357 40.488 40.800 0.075 0.000 0.948 412 D HN 0.519 nan 8.370 nan 0.000 0.472 413 H N 0.307 119.410 119.070 0.055 0.000 2.326 413 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 413 H C 1.815 177.195 175.328 0.086 0.000 1.081 413 H CA 1.259 57.344 56.048 0.062 0.000 1.334 413 H CB -0.209 29.588 29.762 0.058 0.000 1.385 413 H HN -0.082 nan 8.280 nan 0.000 0.504 414 V N 1.000 120.904 119.914 -0.017 0.000 2.667 414 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 414 V C 2.639 178.754 176.094 0.034 0.000 1.065 414 V CA 1.821 64.105 62.300 -0.026 0.000 1.083 414 V CB -0.593 31.258 31.823 0.046 0.000 0.692 414 V HN 0.412 nan 8.190 nan 0.000 0.468 415 R N 1.185 121.714 120.500 0.047 0.000 2.081 415 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 415 R C 2.566 178.905 176.300 0.064 0.000 1.131 415 R CA 1.989 58.131 56.100 0.071 0.000 0.960 415 R CB -0.367 29.969 30.300 0.060 0.000 0.856 415 R HN 0.641 nan 8.270 nan 0.000 0.436 416 S N 0.371 116.084 115.700 0.021 0.000 2.423 416 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 416 S C 2.055 176.646 174.600 -0.015 0.000 1.014 416 S CA 0.849 59.054 58.200 0.008 0.000 0.965 416 S CB -0.311 62.891 63.200 0.002 0.000 0.785 416 S HN 0.367 nan 8.310 nan 0.000 0.495 417 L N 0.431 121.625 121.223 -0.048 0.000 2.131 417 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 417 L C 2.747 179.652 176.870 0.058 0.000 1.087 417 L CA 0.753 55.567 54.840 -0.042 0.000 0.767 417 L CB -0.852 41.195 42.059 -0.019 0.000 0.917 417 L HN 0.446 nan 8.230 nan 0.000 0.441 418 C N 0.105 119.536 119.300 0.220 0.000 2.440 418 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 418 C C 2.656 177.849 174.990 0.339 0.000 1.295 418 C CA 0.318 59.585 59.018 0.414 0.000 1.738 418 C CB -0.730 27.276 27.740 0.442 0.000 1.987 418 C HN 0.431 nan 8.230 nan 0.000 0.492 419 L N 0.224 121.578 121.223 0.218 0.000 2.450 419 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 419 L C 2.126 179.098 176.870 0.170 0.000 1.149 419 L CA 1.099 56.089 54.840 0.250 0.000 0.816 419 L CB -0.522 41.624 42.059 0.146 0.000 0.932 419 L HN 0.471 nan 8.230 nan 0.000 0.449 420 L N -1.280 119.965 121.223 0.037 0.000 2.388 420 L HA 0.117 4.457 4.340 -0.000 0.000 0.209 420 L C 2.759 179.518 176.870 -0.184 0.000 1.061 420 L CA 0.565 55.346 54.840 -0.099 0.000 0.834 420 L CB -0.446 41.529 42.059 -0.139 0.000 1.029 420 L HN 0.101 nan 8.230 nan 0.000 0.473 421 A N 1.089 123.829 122.820 -0.134 0.000 1.898 421 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 421 A C 2.088 179.667 177.584 -0.008 0.000 1.181 421 A CA 1.326 53.264 52.037 -0.164 0.000 0.620 421 A CB -0.927 17.852 19.000 -0.368 0.000 0.819 421 A HN 0.705 nan 8.150 nan 0.000 0.442 422 W N -0.249 120.984 121.300 -0.111 0.000 2.424 422 W HA -0.167 4.493 4.660 -0.000 0.000 0.264 422 W C 0.922 177.267 176.519 -0.290 0.000 1.229 422 W CA 1.254 58.386 57.345 -0.355 0.000 1.208 422 W CB -1.000 27.930 29.460 -0.884 0.000 1.127 422 W HN 0.481 nan 8.180 nan 0.000 0.588 423 H N 1.139 119.589 119.070 -1.033 0.000 2.563 423 H HA 0.022 4.578 4.556 -0.000 0.000 0.272 423 H C 1.139 176.113 175.328 -0.590 0.000 1.005 423 H CA 0.805 56.202 56.048 -1.084 0.000 1.171 423 H CB -0.277 28.878 29.762 -1.010 0.000 1.351 423 H HN 0.325 nan 8.280 nan 0.000 0.602 424 N N 0.307 118.850 118.700 -0.261 0.000 2.336 424 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 424 N C 0.486 175.902 175.510 -0.156 0.000 1.113 424 N CA 0.647 53.588 53.050 -0.183 0.000 0.858 424 N CB 1.281 39.691 38.487 -0.128 0.000 0.970 424 N HN 0.366 nan 8.380 nan 0.000 0.471 425 G N 1.419 110.131 108.800 -0.148 0.000 2.650 425 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 425 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 425 G C 0.398 175.145 174.900 -0.256 0.000 1.205 425 G CA -0.145 44.854 45.100 -0.167 0.000 0.781 425 G HN 0.193 nan 8.290 nan 0.000 0.648 426 E N -0.093 119.643 120.200 -0.774 0.000 2.114 426 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 426 E C 1.915 178.308 176.600 -0.345 0.000 1.008 426 E CA 2.031 57.756 56.400 -1.125 0.000 0.810 426 E CB -0.045 28.922 29.700 -1.221 0.000 0.739 426 E HN 0.671 nan 8.360 nan 0.000 0.456 427 E N -0.333 119.737 120.200 -0.216 0.000 2.072 427 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 427 E C 2.045 178.630 176.600 -0.025 0.000 0.985 427 E CA 0.915 57.259 56.400 -0.093 0.000 0.801 427 E CB 0.114 29.767 29.700 -0.078 0.000 0.750 427 E HN 0.233 nan 8.360 nan 0.000 0.452 428 E N -0.041 120.149 120.200 -0.017 0.000 2.072 428 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 428 E C 1.829 178.497 176.600 0.113 0.000 0.985 428 E CA 0.753 57.172 56.400 0.032 0.000 0.801 428 E CB -0.412 29.286 29.700 -0.004 0.000 0.750 428 E HN 0.374 nan 8.360 nan 0.000 0.452 429 Y N 2.532 122.843 120.300 0.017 0.000 2.097 429 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 429 Y C 1.899 177.908 175.900 0.182 0.000 1.152 429 Y CA 1.768 59.953 58.100 0.140 0.000 1.136 429 Y CB -0.282 38.315 38.460 0.228 0.000 0.975 429 Y HN 0.031 nan 8.280 nan 0.000 0.498 430 N N 0.393 119.143 118.700 0.083 0.000 2.309 430 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 430 N C 1.806 177.297 175.510 -0.030 0.000 1.018 430 N CA 1.180 54.220 53.050 -0.016 0.000 0.876 430 N CB -0.314 38.191 38.487 0.031 0.000 0.972 430 N HN 0.426 nan 8.380 nan 0.000 0.434 431 K N 0.007 120.422 120.400 0.023 0.000 2.097 431 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 431 K C 1.876 178.521 176.600 0.076 0.000 1.050 431 K CA 0.712 57.025 56.287 0.042 0.000 0.938 431 K CB -0.141 32.398 32.500 0.065 0.000 0.718 431 K HN 0.036 nan 8.250 nan 0.000 0.442 432 F N 1.507 121.409 119.950 -0.080 0.000 2.146 432 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 432 F C 1.549 177.261 175.800 -0.147 0.000 1.096 432 F CA 1.271 59.217 58.000 -0.091 0.000 1.275 432 F CB -0.160 38.731 39.000 -0.182 0.000 1.008 432 F HN -0.059 nan 8.300 nan 0.000 0.480 433 L N -0.198 120.814 121.223 -0.351 0.000 2.141 433 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 433 L C 2.713 179.423 176.870 -0.267 0.000 1.094 433 L CA 0.986 55.574 54.840 -0.421 0.000 0.763 433 L CB -1.201 40.647 42.059 -0.353 0.000 0.908 433 L HN 0.270 nan 8.230 nan 0.000 0.437 434 A N 0.403 123.122 122.820 -0.168 0.000 1.930 434 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 434 A C 2.418 179.933 177.584 -0.114 0.000 1.175 434 A CA 1.709 53.681 52.037 -0.108 0.000 0.627 434 A CB -0.336 18.627 19.000 -0.061 0.000 0.815 434 A HN 0.343 nan 8.150 nan 0.000 0.443 435 K N -0.031 120.297 120.400 -0.121 0.000 2.002 435 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 435 K C 1.815 178.327 176.600 -0.147 0.000 1.048 435 K CA 1.780 58.008 56.287 -0.099 0.000 0.930 435 K CB -0.383 32.099 32.500 -0.029 0.000 0.714 435 K HN 0.424 nan 8.250 nan 0.000 0.438 436 I N 1.230 121.642 120.570 -0.262 0.000 2.264 436 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 436 I C 2.018 178.037 176.117 -0.163 0.000 1.111 436 I CA 1.311 62.460 61.300 -0.251 0.000 1.382 436 I CB -0.135 37.622 38.000 -0.404 0.000 1.060 436 I HN 0.190 nan 8.210 nan 0.000 0.418 437 R N 0.250 120.659 120.500 -0.151 0.000 2.320 437 R HA 0.042 4.382 4.340 -0.000 0.000 0.211 437 R C 2.098 178.349 176.300 -0.081 0.000 0.931 437 R CA 0.785 56.823 56.100 -0.103 0.000 1.071 437 R CB -0.125 30.120 30.300 -0.093 0.000 1.025 437 R HN 0.423 nan 8.270 nan 0.000 0.495 438 S N -0.025 115.625 115.700 -0.084 0.000 2.461 438 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 438 S C 1.137 175.698 174.600 -0.065 0.000 1.005 438 S CA 0.098 58.258 58.200 -0.067 0.000 0.942 438 S CB -0.273 62.889 63.200 -0.064 0.000 0.776 438 S HN 0.137 nan 8.310 nan 0.000 0.514 439 V N -3.249 116.620 119.914 -0.074 0.000 3.046 439 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 439 V C -2.317 173.731 176.094 -0.077 0.000 1.104 439 V CA -2.411 59.842 62.300 -0.078 0.000 1.006 439 V CB 1.173 32.940 31.823 -0.093 0.000 1.058 439 V HN -0.149 nan 8.190 nan 0.000 0.440 440 P HA -0.061 nan 4.420 nan 0.000 0.215 440 P C 1.698 178.960 177.300 -0.064 0.000 1.157 440 P CA 1.666 64.726 63.100 -0.067 0.000 0.874 440 P CB 0.085 31.744 31.700 -0.070 0.000 0.790 441 I N -1.033 119.481 120.570 -0.093 0.000 2.286 441 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 441 I C 2.371 178.471 176.117 -0.029 0.000 1.115 441 I CA 1.771 63.031 61.300 -0.067 0.000 1.392 441 I CB -0.969 36.936 38.000 -0.157 0.000 1.065 441 I HN 0.030 nan 8.210 nan 0.000 0.418 442 G N 0.069 108.836 108.800 -0.054 0.000 2.464 442 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 442 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 442 G C 1.769 176.639 174.900 -0.051 0.000 1.138 442 G CA 0.023 45.090 45.100 -0.055 0.000 0.793 442 G HN 0.267 nan 8.290 nan 0.000 0.539 443 R N 0.263 120.735 120.500 -0.047 0.000 2.276 443 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 443 R C 2.481 178.769 176.300 -0.019 0.000 1.017 443 R CA 0.635 56.713 56.100 -0.038 0.000 1.010 443 R CB -0.001 30.277 30.300 -0.038 0.000 0.900 443 R HN 0.330 nan 8.270 nan 0.000 0.469 444 A N 0.635 123.450 122.820 -0.009 0.000 2.238 444 A HA 0.148 4.468 4.320 -0.000 0.000 0.208 444 A C 0.823 178.417 177.584 0.017 0.000 1.177 444 A CA 0.135 52.177 52.037 0.008 0.000 0.804 444 A CB 0.068 19.081 19.000 0.022 0.000 0.823 444 A HN 0.063 nan 8.150 nan 0.000 0.482 445 L N -0.829 120.400 121.223 0.011 0.000 2.416 445 L HA 0.605 4.945 4.340 -0.000 0.000 0.262 445 L C 0.416 177.293 176.870 0.012 0.000 1.093 445 L CA -0.689 54.162 54.840 0.018 0.000 0.801 445 L CB 1.283 43.352 42.059 0.016 0.000 1.191 445 L HN 0.125 nan 8.230 nan 0.000 0.459 446 A N 2.891 125.724 122.820 0.021 0.000 2.256 446 A HA 0.703 5.023 4.320 -0.000 0.000 0.317 446 A C -0.701 176.902 177.584 0.031 0.000 1.318 446 A CA -0.404 51.646 52.037 0.022 0.000 0.894 446 A CB 0.168 19.182 19.000 0.023 0.000 1.165 446 A HN 0.588 nan 8.150 nan 0.000 0.525 447 L N 3.723 124.965 121.223 0.032 0.000 2.313 447 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 447 L C -2.218 174.710 176.870 0.096 0.000 1.013 447 L CA -1.992 52.884 54.840 0.060 0.000 0.816 447 L CB 1.705 43.775 42.059 0.018 0.000 1.236 447 L HN 0.476 nan 8.230 nan 0.000 0.419 448 P HA 0.039 nan 4.420 nan 0.000 0.264 448 P C -0.519 176.888 177.300 0.179 0.000 1.193 448 P CA -0.188 62.971 63.100 0.098 0.000 0.763 448 P CB 0.427 32.151 31.700 0.041 0.000 0.810 449 E N 1.700 121.961 120.200 0.101 0.000 2.360 449 E HA -0.048 4.302 4.350 -0.000 0.000 0.269 449 E C 0.787 177.434 176.600 0.077 0.000 1.022 449 E CA -0.082 56.412 56.400 0.157 0.000 0.887 449 E CB 0.316 30.069 29.700 0.089 0.000 0.990 449 E HN 0.481 nan 8.360 nan 0.000 0.426 450 Y N 3.542 123.894 120.300 0.086 0.000 2.069 450 Y HA -0.376 4.174 4.550 -0.000 0.000 0.278 450 Y C 2.548 178.359 175.900 -0.149 0.000 1.175 450 Y CA 2.654 60.660 58.100 -0.157 0.000 1.134 450 Y CB -0.394 38.098 38.460 0.054 0.000 0.965 450 Y HN 0.596 nan 8.280 nan 0.000 0.498 451 S N -0.956 114.770 115.700 0.044 0.000 2.381 451 S HA -0.303 4.167 4.470 -0.000 0.000 0.230 451 S C 2.132 176.636 174.600 -0.160 0.000 1.052 451 S CA 2.986 61.192 58.200 0.010 0.000 1.068 451 S CB -1.139 62.120 63.200 0.099 0.000 0.918 451 S HN 0.804 nan 8.310 nan 0.000 0.448 452 T N -0.001 114.443 114.554 -0.184 0.000 2.904 452 T HA 0.110 4.460 4.350 -0.000 0.000 0.267 452 T C 1.920 176.396 174.700 -0.374 0.000 1.059 452 T CA 1.172 63.144 62.100 -0.212 0.000 1.137 452 T CB -0.613 68.170 68.868 -0.142 0.000 0.879 452 T HN 0.416 nan 8.240 nan 0.000 0.467 453 L N -0.813 120.033 121.223 -0.628 0.000 2.056 453 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 453 L C 2.697 178.824 176.870 -1.237 0.000 1.078 453 L CA 1.518 55.727 54.840 -1.053 0.000 0.749 453 L CB -0.734 40.332 42.059 -1.654 0.000 0.901 453 L HN 0.191 nan 8.230 nan 0.000 0.433 454 Y N 1.269 120.778 120.300 -1.320 0.000 2.133 454 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 454 Y C 2.379 178.188 175.900 -0.153 0.000 1.134 454 Y CA 1.410 59.065 58.100 -0.742 0.000 1.133 454 Y CB -0.506 37.645 38.460 -0.515 0.000 0.987 454 Y HN 0.213 nan 8.280 nan 0.000 0.502 455 D N -0.080 120.185 120.400 -0.226 0.000 2.123 455 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 455 D C 2.369 178.592 176.300 -0.127 0.000 0.992 455 D CA 1.602 55.483 54.000 -0.198 0.000 0.833 455 D CB -0.389 40.324 40.800 -0.144 0.000 0.954 455 D HN 0.368 nan 8.370 nan 0.000 0.455 456 R N -0.564 119.856 120.500 -0.133 0.000 2.096 456 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 456 R C 2.242 178.544 176.300 0.004 0.000 1.127 456 R CA 1.153 57.202 56.100 -0.085 0.000 0.968 456 R CB -0.435 29.797 30.300 -0.112 0.000 0.861 456 R HN 0.215 nan 8.270 nan 0.000 0.440 457 W N 1.276 122.496 121.300 -0.134 0.000 2.355 457 W HA -0.148 4.512 4.660 -0.000 0.000 0.309 457 W C 1.583 178.159 176.519 0.095 0.000 1.206 457 W CA 1.460 58.832 57.345 0.044 0.000 1.284 457 W CB -0.402 29.273 29.460 0.358 0.000 1.145 457 W HN 0.047 nan 8.180 nan 0.000 0.502 458 L N 0.195 121.461 121.223 0.072 0.000 2.046 458 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 458 L C 1.962 178.754 176.870 -0.131 0.000 1.077 458 L CA 1.706 56.463 54.840 -0.138 0.000 0.747 458 L CB -0.944 40.956 42.059 -0.266 0.000 0.896 458 L HN -0.135 nan 8.230 nan 0.000 0.432 459 D N -0.688 119.638 120.400 -0.123 0.000 2.348 459 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 459 D C 2.253 178.480 176.300 -0.121 0.000 0.970 459 D CA 1.201 55.134 54.000 -0.111 0.000 0.889 459 D CB 0.060 40.804 40.800 -0.093 0.000 0.912 459 D HN 0.330 nan 8.370 nan 0.000 0.524 460 S N -0.897 114.686 115.700 -0.195 0.000 2.527 460 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 460 S C 0.826 175.204 174.600 -0.370 0.000 0.985 460 S CA -0.289 57.746 58.200 -0.275 0.000 0.921 460 S CB -0.306 62.704 63.200 -0.317 0.000 0.772 460 S HN -0.022 nan 8.310 nan 0.000 0.529 461 F N 0.000 119.814 119.950 -0.227 0.000 2.286 461 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 461 F CA 0.000 57.881 58.000 -0.199 0.000 1.383 461 F CB 0.000 38.830 39.000 -0.284 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574