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 3jqo_1_S DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE TAXXXXXXXX XXXXXXXXXX XGQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 172 T N -1.342 113.213 114.554 0.000 0.000 2.934 172 T HA 0.587 4.937 4.350 -0.000 0.000 0.283 172 T C 0.359 175.059 174.700 0.000 0.000 1.005 172 T CA -0.103 61.997 62.100 0.000 0.000 1.041 172 T CB 1.522 70.390 68.868 0.000 0.000 1.042 172 T HN 0.442 nan 8.240 nan 0.000 0.505 173 S N 1.429 117.129 115.700 0.000 0.000 2.563 173 S HA 0.019 4.489 4.470 -0.000 0.000 0.294 173 S C 1.185 175.785 174.600 0.000 0.000 1.279 173 S CA -0.040 58.160 58.200 0.000 0.000 1.069 173 S CB -0.135 63.065 63.200 0.000 0.000 0.828 173 S HN 0.835 nan 8.310 nan 0.000 0.497 174 E N 3.689 123.889 120.200 0.000 0.000 2.051 174 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 174 E C 2.204 178.804 176.600 0.000 0.000 0.991 174 E CA 1.169 57.569 56.400 -0.000 0.000 0.799 174 E CB -0.669 29.031 29.700 -0.000 0.000 0.748 174 E HN 0.940 nan 8.360 nan 0.000 0.449 175 G N 0.646 109.446 108.800 0.000 0.000 2.476 175 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 175 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 175 G C 1.662 176.562 174.900 0.000 0.000 1.164 175 G CA 1.129 46.229 45.100 0.000 0.000 0.768 175 G HN 0.272 nan 8.290 nan 0.000 0.560 176 S N 0.060 115.760 115.700 0.000 0.000 2.359 176 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 176 S C 2.712 177.313 174.600 0.000 0.000 1.035 176 S CA 1.948 60.148 58.200 0.000 0.000 1.018 176 S CB -0.405 62.795 63.200 0.000 0.000 0.876 176 S HN 0.333 nan 8.310 nan 0.000 0.448 177 S N 1.236 116.936 115.700 0.000 0.000 2.355 177 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 177 S C 2.244 176.844 174.600 0.000 0.000 1.031 177 S CA 1.022 59.222 58.200 0.000 0.000 0.993 177 S CB -0.720 62.481 63.200 0.000 0.000 0.859 177 S HN 0.697 nan 8.310 nan 0.000 0.453 178 A N 1.425 124.245 122.820 0.000 0.000 1.917 178 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 178 A C 2.126 179.710 177.584 0.000 0.000 1.182 178 A CA 1.630 53.667 52.037 0.000 0.000 0.633 178 A CB -0.748 18.253 19.000 0.000 0.000 0.819 178 A HN 0.435 nan 8.150 nan 0.000 0.448 179 L N -0.490 120.734 121.223 0.000 0.000 2.093 179 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 179 L C 2.610 179.480 176.870 0.001 0.000 1.085 179 L CA 2.132 56.972 54.840 0.000 0.000 0.755 179 L CB -0.831 41.228 42.059 0.001 0.000 0.904 179 L HN 0.324 nan 8.230 nan 0.000 0.435 180 A N -0.583 122.238 122.820 0.001 0.000 1.930 180 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 180 A C 2.453 180.037 177.584 0.001 0.000 1.175 180 A CA 1.812 53.849 52.037 0.001 0.000 0.627 180 A CB -0.590 18.410 19.000 0.001 0.000 0.815 180 A HN 0.498 nan 8.150 nan 0.000 0.443 181 K N -0.054 120.346 120.400 0.001 0.000 2.097 181 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 181 K C 1.451 178.051 176.600 0.001 0.000 1.049 181 K CA 1.679 57.966 56.287 0.001 0.000 0.933 181 K CB -0.266 32.234 32.500 0.000 0.000 0.717 181 K HN 0.641 nan 8.250 nan 0.000 0.442 182 N N 0.083 118.783 118.700 0.001 0.000 2.494 182 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 182 N C 0.823 176.333 175.510 0.001 0.000 1.076 182 N CA 0.256 53.307 53.050 0.001 0.000 0.908 182 N CB 0.176 38.663 38.487 0.001 0.000 0.967 182 N HN 0.132 nan 8.380 nan 0.000 0.449 183 L N 0.013 121.237 121.223 0.001 0.000 2.628 183 L HA 0.131 4.471 4.340 -0.000 0.000 0.229 183 L C -0.094 176.777 176.870 0.001 0.000 1.137 183 L CA 0.296 55.136 54.840 0.001 0.000 0.909 183 L CB 0.213 42.273 42.059 0.001 0.000 1.137 183 L HN -0.041 nan 8.230 nan 0.000 0.470 184 T N 2.097 116.652 114.554 0.001 0.000 2.947 184 T HA 0.347 4.697 4.350 -0.000 0.000 0.337 184 T C -2.099 172.602 174.700 0.001 0.000 1.139 184 T CA -1.053 61.048 62.100 0.001 0.000 0.992 184 T CB 0.990 69.859 68.868 0.001 0.000 1.043 184 T HN -0.024 nan 8.240 nan 0.000 0.498 185 P HA 0.465 nan 4.420 nan 0.000 0.276 185 P C -0.741 176.560 177.300 0.002 0.000 1.244 185 P CA -0.718 62.383 63.100 0.002 0.000 0.801 185 P CB 0.644 32.345 31.700 0.002 0.000 1.006 186 A N 3.029 125.850 122.820 0.002 0.000 2.395 186 A HA 0.172 4.492 4.320 -0.000 0.000 0.286 186 A C 0.608 178.194 177.584 0.003 0.000 1.193 186 A CA -0.466 51.572 52.037 0.002 0.000 0.852 186 A CB -0.356 18.645 19.000 0.002 0.000 1.118 186 A HN 0.307 nan 8.150 nan 0.000 0.524 187 R N 2.694 123.195 120.500 0.003 0.000 2.449 187 R HA 0.149 4.489 4.340 -0.000 0.000 0.296 187 R C -0.369 175.933 176.300 0.004 0.000 1.047 187 R CA 0.096 56.198 56.100 0.003 0.000 1.018 187 R CB 0.246 30.548 30.300 0.003 0.000 0.962 187 R HN 0.669 nan 8.270 nan 0.000 0.428 188 L N 3.515 124.741 121.223 0.004 0.000 2.371 188 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 188 L C 0.905 177.778 176.870 0.005 0.000 1.124 188 L CA -0.245 54.598 54.840 0.005 0.000 0.816 188 L CB 0.504 42.566 42.059 0.006 0.000 1.129 188 L HN 0.290 nan 8.230 nan 0.000 0.448 189 K N 2.086 122.489 120.400 0.006 0.000 2.298 189 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 189 K C 0.138 176.742 176.600 0.007 0.000 1.032 189 K CA -0.457 55.834 56.287 0.006 0.000 0.958 189 K CB 1.222 33.726 32.500 0.007 0.000 0.978 189 K HN 0.713 nan 8.250 nan 0.000 0.472 190 A N 2.068 124.892 122.820 0.007 0.000 2.475 190 A HA 0.075 4.395 4.320 -0.000 0.000 0.239 190 A C 0.105 177.694 177.584 0.008 0.000 1.087 190 A CA 0.151 52.193 52.037 0.007 0.000 0.779 190 A CB 0.490 19.494 19.000 0.007 0.000 1.036 190 A HN 0.574 nan 8.150 nan 0.000 0.506 191 S N -0.222 115.484 115.700 0.009 0.000 2.521 191 S HA 0.563 5.032 4.470 -0.000 0.000 0.295 191 S C -0.482 174.124 174.600 0.010 0.000 1.098 191 S CA -0.742 57.464 58.200 0.010 0.000 0.999 191 S CB 0.766 63.973 63.200 0.012 0.000 1.034 191 S HN 0.660 nan 8.310 nan 0.000 0.483 192 R N 2.406 122.912 120.500 0.011 0.000 2.265 192 R HA 0.582 4.922 4.340 -0.000 0.000 0.319 192 R C 0.205 176.512 176.300 0.012 0.000 1.006 192 R CA -0.408 55.698 56.100 0.010 0.000 0.880 192 R CB 1.333 31.639 30.300 0.009 0.000 1.077 192 R HN 0.747 nan 8.270 nan 0.000 0.454 193 A N 2.225 125.052 122.820 0.011 0.000 2.466 193 A HA 0.491 4.810 4.320 -0.000 0.000 0.238 193 A C 0.419 178.011 177.584 0.012 0.000 1.074 193 A CA 0.348 52.392 52.037 0.012 0.000 0.774 193 A CB 0.556 19.563 19.000 0.011 0.000 1.015 193 A HN 0.837 nan 8.150 nan 0.000 0.498 194 G N -1.318 107.490 108.800 0.013 0.000 3.135 194 G HA2 0.668 4.628 3.960 -0.000 0.000 0.278 194 G HA3 0.668 4.628 3.960 -0.000 0.000 0.278 194 G C -0.551 174.357 174.900 0.014 0.000 1.302 194 G CA 0.220 45.328 45.100 0.013 0.000 0.880 194 G HN 1.885 nan 8.290 nan 0.000 0.574 198 N N 1.152 119.876 118.700 0.039 0.000 2.813 198 N HA 0.261 5.001 4.740 -0.000 0.000 0.282 198 N C -2.384 173.157 175.510 0.052 0.000 1.748 198 N CA -0.906 52.172 53.050 0.047 0.000 0.860 198 N CB 1.741 40.263 38.487 0.059 0.000 1.204 198 N HN 0.306 nan 8.380 nan 0.000 0.490 199 P HA -0.065 nan 4.420 nan 0.000 0.219 199 P C 0.981 178.305 177.300 0.040 0.000 1.146 199 P CA 1.069 64.192 63.100 0.038 0.000 0.808 199 P CB 0.452 32.168 31.700 0.026 0.000 0.779 200 S N -0.743 114.980 115.700 0.038 0.000 2.562 200 S HA 0.135 4.604 4.470 -0.000 0.000 0.221 200 S C 1.408 176.034 174.600 0.042 0.000 0.975 200 S CA 0.436 58.656 58.200 0.034 0.000 0.918 200 S CB -0.346 62.870 63.200 0.027 0.000 0.772 200 S HN 0.179 nan 8.310 nan 0.000 0.531 201 L N 1.121 122.388 121.223 0.074 0.000 3.267 201 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 201 L C -0.508 176.484 176.870 0.203 0.000 1.260 201 L CA 0.020 54.936 54.840 0.127 0.000 1.034 201 L CB 0.852 42.998 42.059 0.146 0.000 1.413 201 L HN 0.030 nan 8.230 nan 0.000 0.594 202 T N 0.088 114.733 114.554 0.152 0.000 2.881 202 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 202 T C -0.187 174.596 174.700 0.139 0.000 1.000 202 T CA -0.328 61.882 62.100 0.184 0.000 0.978 202 T CB 2.896 71.831 68.868 0.112 0.000 0.997 202 T HN -0.281 nan 8.240 nan 0.000 0.443 203 V N 6.843 126.877 119.914 0.201 0.000 2.368 203 V HA 0.343 4.463 4.120 -0.000 0.000 0.266 203 V C -1.873 174.267 176.094 0.077 0.000 1.045 203 V CA -1.601 60.764 62.300 0.107 0.000 0.899 203 V CB 0.552 32.450 31.823 0.126 0.000 1.006 203 V HN 0.670 nan 8.190 nan 0.000 0.470 204 P HA 0.318 nan 4.420 nan 0.000 0.281 204 P C -0.594 176.694 177.300 -0.020 0.000 1.264 204 P CA -0.965 62.147 63.100 0.020 0.000 0.824 204 P CB 1.068 32.776 31.700 0.014 0.000 1.092 205 K N 0.284 120.683 120.400 -0.003 0.000 2.569 205 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 205 K C 1.250 177.765 176.600 -0.142 0.000 0.984 205 K CA 1.511 57.787 56.287 -0.018 0.000 1.064 205 K CB -0.763 31.781 32.500 0.074 0.000 0.866 205 K HN 0.909 nan 8.250 nan 0.000 0.492 206 G N 1.941 110.461 108.800 -0.466 0.000 2.234 206 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 206 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 206 G C 0.193 174.703 174.900 -0.650 0.000 0.997 206 G CA -0.066 44.568 45.100 -0.776 0.000 0.623 206 G HN 0.531 nan 8.290 nan 0.000 0.514 210 P HA 0.213 nan 4.420 nan 0.000 0.276 210 P C -0.692 176.515 177.300 -0.154 0.000 1.230 210 P CA -0.050 62.985 63.100 -0.108 0.000 0.776 210 P CB 1.540 33.192 31.700 -0.079 0.000 0.888 211 c N 2.648 121.148 118.600 -0.166 0.000 2.898 211 c HA 0.825 5.394 4.570 -0.000 0.000 0.304 211 c C 0.188 174.186 174.090 -0.154 0.000 1.237 211 c CA -0.207 55.988 56.329 -0.222 0.000 1.529 211 c CB 1.903 44.201 42.510 -0.353 0.000 2.021 211 c HN 0.727 nan 8.230 nan 0.000 0.474 212 G N 1.850 110.554 108.800 -0.161 0.000 2.544 212 G HA2 0.581 4.541 3.960 -0.000 0.000 0.313 212 G HA3 0.581 4.541 3.960 -0.000 0.000 0.313 212 G C -0.250 174.616 174.900 -0.056 0.000 1.316 212 G CA -0.091 44.951 45.100 -0.097 0.000 0.944 212 G HN 0.968 nan 8.290 nan 0.000 0.489 213 T N 0.373 114.940 114.554 0.022 0.000 2.901 213 T HA 0.433 4.782 4.350 -0.000 0.000 0.301 213 T C 1.490 176.269 174.700 0.132 0.000 1.012 213 T CA 0.230 62.398 62.100 0.113 0.000 1.135 213 T CB 1.839 70.788 68.868 0.134 0.000 0.936 213 T HN 0.531 nan 8.240 nan 0.000 0.539 214 G N 2.408 111.357 108.800 0.249 0.000 2.473 214 G HA2 0.131 4.091 3.960 -0.000 0.000 0.212 214 G HA3 0.131 4.091 3.960 -0.000 0.000 0.212 214 G C 0.770 175.789 174.900 0.199 0.000 1.211 214 G CA 0.352 45.637 45.100 0.309 0.000 0.813 214 G HN 1.059 nan 8.290 nan 0.000 0.541 215 T N 0.046 114.712 114.554 0.186 0.000 2.901 215 T HA 0.336 4.686 4.350 -0.000 0.000 0.301 215 T C 0.235 174.983 174.700 0.080 0.000 1.012 215 T CA -0.461 61.706 62.100 0.112 0.000 1.135 215 T CB 1.922 70.844 68.868 0.091 0.000 0.936 215 T HN 0.403 nan 8.240 nan 0.000 0.539 216 E N 1.679 121.914 120.200 0.059 0.000 2.442 216 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 216 E C -0.714 175.889 176.600 0.004 0.000 1.148 216 E CA -0.486 55.927 56.400 0.021 0.000 0.976 216 E CB 0.399 30.148 29.700 0.081 0.000 0.967 216 E HN 0.710 nan 8.360 nan 0.000 0.454 217 L N 2.359 123.547 121.223 -0.058 0.000 2.436 217 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 217 L C -1.792 175.082 176.870 0.006 0.000 0.974 217 L CA -0.661 54.157 54.840 -0.038 0.000 0.826 217 L CB 2.012 44.029 42.059 -0.070 0.000 1.291 217 L HN 0.510 nan 8.230 nan 0.000 0.406 218 D N 2.604 123.036 120.400 0.052 0.000 2.478 218 D HA 0.138 4.777 4.640 -0.000 0.000 0.240 218 D C 0.517 176.856 176.300 0.066 0.000 1.364 218 D CA -0.009 54.055 54.000 0.106 0.000 0.987 218 D CB 2.018 42.906 40.800 0.148 0.000 1.328 218 D HN 0.687 nan 8.370 nan 0.000 0.584 219 T N 0.282 114.874 114.554 0.063 0.000 3.308 219 T HA -0.029 4.321 4.350 -0.000 0.000 0.255 219 T C 1.417 176.145 174.700 0.047 0.000 1.162 219 T CA 0.665 62.791 62.100 0.043 0.000 1.031 219 T CB -0.271 68.621 68.868 0.041 0.000 0.973 219 T HN 0.250 nan 8.240 nan 0.000 0.544 220 T N 1.617 116.207 114.554 0.059 0.000 2.684 220 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 220 T C 0.710 175.419 174.700 0.015 0.000 1.036 220 T CA 0.860 62.984 62.100 0.039 0.000 1.148 220 T CB -0.127 68.764 68.868 0.038 0.000 0.863 220 T HN 0.362 nan 8.240 nan 0.000 0.436 221 V N 2.693 122.616 119.914 0.016 0.000 2.540 221 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 221 V C -2.409 173.687 176.094 0.003 0.000 1.035 221 V CA -2.159 60.144 62.300 0.005 0.000 0.873 221 V CB 1.750 33.575 31.823 0.004 0.000 0.992 221 V HN 0.127 nan 8.190 nan 0.000 0.428 222 P HA 0.560 nan 4.420 nan 0.000 0.271 222 P C 0.199 177.493 177.300 -0.010 0.000 1.218 222 P CA 0.320 63.417 63.100 -0.005 0.000 0.780 222 P CB 1.067 32.764 31.700 -0.004 0.000 0.901 223 G N 1.128 109.916 108.800 -0.020 0.000 2.529 223 G HA2 0.389 4.349 3.960 -0.000 0.000 0.238 223 G HA3 0.389 4.349 3.960 -0.000 0.000 0.238 223 G C -1.698 173.175 174.900 -0.045 0.000 1.207 223 G CA -0.480 44.606 45.100 -0.024 0.000 0.928 223 G HN 0.432 nan 8.290 nan 0.000 0.495 224 Q N -1.112 118.663 119.800 -0.041 0.000 2.359 224 Q HA 0.731 5.071 4.340 -0.000 0.000 0.275 224 Q C -0.457 175.509 176.000 -0.058 0.000 1.082 224 Q CA -0.754 55.015 55.803 -0.056 0.000 0.849 224 Q CB 2.776 31.498 28.738 -0.027 0.000 1.377 224 Q HN 0.785 nan 8.270 nan 0.000 0.452 225 V N -1.558 118.309 119.914 -0.080 0.000 3.007 225 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 225 V C -0.790 175.405 176.094 0.168 0.000 1.120 225 V CA -0.999 61.287 62.300 -0.023 0.000 0.980 225 V CB 1.811 33.501 31.823 -0.222 0.000 1.033 225 V HN 0.854 nan 8.190 nan 0.000 0.429 226 S N 0.565 116.465 115.700 0.333 0.000 2.599 226 S HA 0.946 5.416 4.470 -0.000 0.000 0.294 226 S C -0.376 174.568 174.600 0.573 0.000 1.094 226 S CA -0.280 58.235 58.200 0.524 0.000 0.931 226 S CB 1.645 65.067 63.200 0.371 0.000 1.093 226 S HN 2.276 nan 8.310 nan 0.000 0.488 227 c N 0.395 119.229 118.600 0.389 0.000 3.241 227 c HA 0.898 5.468 4.570 -0.000 0.000 0.312 227 c C -0.817 173.188 174.090 -0.142 0.000 1.350 227 c CA -0.918 55.447 56.329 0.061 0.000 1.415 227 c CB 0.967 43.342 42.510 -0.226 0.000 1.770 227 c HN 1.270 nan 8.230 nan 0.000 0.466 228 R N 1.324 121.565 120.500 -0.431 0.000 2.437 228 R HA 0.676 5.016 4.340 -0.000 0.000 0.310 228 R C -0.925 175.117 176.300 -0.431 0.000 0.955 228 R CA -0.391 55.294 56.100 -0.692 0.000 0.851 228 R CB 1.545 31.149 30.300 -1.159 0.000 1.161 228 R HN 0.824 nan 8.270 nan 0.000 0.446 229 V N 3.784 123.486 119.914 -0.353 0.000 2.644 229 V HA -0.087 4.033 4.120 -0.000 0.000 0.305 229 V C 1.110 177.064 176.094 -0.233 0.000 1.053 229 V CA 0.781 62.925 62.300 -0.261 0.000 1.186 229 V CB 1.368 33.066 31.823 -0.208 0.000 0.895 229 V HN 0.973 nan 8.190 nan 0.000 0.490 230 S N 2.134 117.721 115.700 -0.188 0.000 2.458 230 S HA 0.083 4.553 4.470 -0.000 0.000 0.223 230 S C 0.492 175.021 174.600 -0.118 0.000 1.019 230 S CA 0.471 58.580 58.200 -0.151 0.000 0.937 230 S CB 0.102 63.227 63.200 -0.125 0.000 0.788 230 S HN 0.835 nan 8.310 nan 0.000 0.511 231 Q N 0.809 120.542 119.800 -0.111 0.000 2.482 231 Q HA 0.288 4.628 4.340 -0.000 0.000 0.286 231 Q C -2.093 173.852 176.000 -0.092 0.000 1.007 231 Q CA -0.733 55.022 55.803 -0.081 0.000 0.801 231 Q CB 1.141 29.847 28.738 -0.052 0.000 1.455 231 Q HN 0.028 nan 8.270 nan 0.000 0.398 232 D N 0.707 121.059 120.400 -0.080 0.000 2.399 232 D HA 0.252 4.891 4.640 -0.000 0.000 0.241 232 D C -0.480 175.741 176.300 -0.133 0.000 1.133 232 D CA 0.225 54.128 54.000 -0.163 0.000 0.890 232 D CB 0.986 41.646 40.800 -0.234 0.000 1.201 232 D HN 0.262 nan 8.370 nan 0.000 0.432 233 V N 2.634 122.406 119.914 -0.238 0.000 2.448 233 V HA 0.216 4.335 4.120 -0.000 0.000 0.295 233 V C -0.473 175.428 176.094 -0.322 0.000 1.025 233 V CA -0.770 61.433 62.300 -0.162 0.000 0.859 233 V CB 0.764 32.514 31.823 -0.121 0.000 0.988 233 V HN 0.385 nan 8.190 nan 0.000 0.431 234 Y N 1.783 122.004 120.300 -0.132 0.000 2.374 234 Y HA 0.439 4.989 4.550 -0.000 0.000 0.322 234 Y C 1.379 177.208 175.900 -0.119 0.000 1.275 234 Y CA -0.131 57.888 58.100 -0.135 0.000 1.307 234 Y CB 1.266 39.662 38.460 -0.106 0.000 1.282 234 Y HN 0.764 nan 8.280 nan 0.000 0.509 235 S N 0.333 116.058 115.700 0.042 0.000 2.617 235 S HA 0.179 4.648 4.470 -0.000 0.000 0.255 235 S C 1.362 175.983 174.600 0.036 0.000 1.318 235 S CA -0.331 57.876 58.200 0.012 0.000 0.978 235 S CB 0.531 63.738 63.200 0.013 0.000 0.961 235 S HN 0.868 nan 8.310 nan 0.000 0.582 236 A N 0.944 123.782 122.820 0.029 0.000 1.986 236 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 236 A C 1.568 179.161 177.584 0.014 0.000 1.171 236 A CA 1.964 54.014 52.037 0.021 0.000 0.640 236 A CB -1.196 17.819 19.000 0.025 0.000 0.811 236 A HN 0.960 nan 8.150 nan 0.000 0.451 237 D N -3.421 116.989 120.400 0.017 0.000 2.349 237 D HA 0.338 4.978 4.640 -0.000 0.000 0.214 237 D C 1.149 177.444 176.300 -0.008 0.000 1.063 237 D CA 0.873 54.875 54.000 0.004 0.000 0.847 237 D CB -0.367 40.435 40.800 0.004 0.000 0.933 237 D HN 0.791 nan 8.370 nan 0.000 0.513 238 G N 0.381 109.188 108.800 0.012 0.000 2.175 238 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 238 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 238 G C 0.854 175.732 174.900 -0.037 0.000 0.982 238 G CA 0.445 45.531 45.100 -0.025 0.000 0.641 238 G HN 0.401 nan 8.290 nan 0.000 0.527 239 L N -0.421 120.826 121.223 0.039 0.000 2.408 239 L HA 0.338 4.678 4.340 -0.000 0.000 0.215 239 L C 0.727 177.683 176.870 0.143 0.000 1.081 239 L CA 0.416 55.278 54.840 0.037 0.000 0.840 239 L CB 0.339 42.403 42.059 0.009 0.000 1.002 239 L HN 0.124 nan 8.230 nan 0.000 0.468 240 V N 0.440 120.457 119.914 0.172 0.000 2.495 240 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 240 V C 0.062 176.086 176.094 -0.117 0.000 1.031 240 V CA -0.770 61.559 62.300 0.048 0.000 0.871 240 V CB 2.049 33.843 31.823 -0.050 0.000 0.988 240 V HN 0.152 nan 8.190 nan 0.000 0.432 241 R N 3.316 123.575 120.500 -0.403 0.000 2.316 241 R HA 0.418 4.758 4.340 -0.000 0.000 0.314 241 R C 0.014 175.909 176.300 -0.675 0.000 1.069 241 R CA 0.058 55.613 56.100 -0.909 0.000 0.959 241 R CB 0.428 30.264 30.300 -0.773 0.000 0.987 241 R HN 0.787 nan 8.270 nan 0.000 0.446 242 L N 4.514 125.331 121.223 -0.676 0.000 2.641 242 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 242 L C 0.341 176.792 176.870 -0.698 0.000 1.049 242 L CA 0.010 54.371 54.840 -0.798 0.000 0.866 242 L CB 0.379 41.872 42.059 -0.944 0.000 1.264 242 L HN 0.563 nan 8.230 nan 0.000 0.483 243 I N 1.216 121.497 120.570 -0.483 0.000 2.307 243 I HA 0.148 4.317 4.170 -0.000 0.000 0.289 243 I C -0.950 175.025 176.117 -0.236 0.000 1.021 243 I CA -0.426 60.726 61.300 -0.247 0.000 1.224 243 I CB 1.094 39.014 38.000 -0.134 0.000 1.376 243 I HN -0.009 nan 8.210 nan 0.000 0.470 244 D N 6.825 127.121 120.400 -0.172 0.000 2.277 244 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 244 D C 0.194 176.405 176.300 -0.148 0.000 1.134 244 D CA -0.384 53.510 54.000 -0.175 0.000 0.863 244 D CB 1.110 41.835 40.800 -0.125 0.000 1.143 244 D HN 0.327 nan 8.370 nan 0.000 0.458 245 K N 1.024 121.330 120.400 -0.156 0.000 2.548 245 K HA 0.030 4.350 4.320 -0.000 0.000 0.277 245 K C 1.033 177.544 176.600 -0.149 0.000 1.001 245 K CA 1.141 57.340 56.287 -0.146 0.000 1.102 245 K CB -0.006 32.422 32.500 -0.120 0.000 0.848 245 K HN 0.662 nan 8.250 nan 0.000 0.487 246 G N 2.107 110.787 108.800 -0.199 0.000 2.213 246 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 246 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 246 G C -0.069 174.662 174.900 -0.281 0.000 0.992 246 G CA 0.113 45.071 45.100 -0.236 0.000 0.632 246 G HN 0.654 nan 8.290 nan 0.000 0.511 247 S N -0.053 115.526 115.700 -0.201 0.000 2.579 247 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 247 S C -0.135 174.353 174.600 -0.188 0.000 1.345 247 S CA 0.056 58.188 58.200 -0.113 0.000 1.031 247 S CB 0.612 63.788 63.200 -0.039 0.000 0.892 247 S HN 0.335 nan 8.310 nan 0.000 0.529 248 W N 1.118 122.408 121.300 -0.017 0.000 2.438 248 W HA 0.553 5.213 4.660 -0.000 0.000 0.324 248 W C -0.846 175.665 176.519 -0.013 0.000 1.119 248 W CA -0.608 56.728 57.345 -0.015 0.000 1.221 248 W CB 1.036 30.501 29.460 0.010 0.000 1.253 248 W HN 0.274 nan 8.180 nan 0.000 0.555 249 V N 3.744 123.823 119.914 0.275 0.000 2.540 249 V HA 0.286 4.405 4.120 -0.000 0.000 0.302 249 V C -0.246 176.069 176.094 0.368 0.000 1.035 249 V CA -1.002 61.407 62.300 0.182 0.000 0.873 249 V CB 1.488 33.233 31.823 -0.131 0.000 0.992 249 V HN 0.539 nan 8.190 nan 0.000 0.428 250 D N 2.928 123.538 120.400 0.351 0.000 2.185 250 D HA 0.728 5.368 4.640 -0.000 0.000 0.247 250 D C -0.110 176.408 176.300 0.363 0.000 1.027 250 D CA -0.315 53.885 54.000 0.334 0.000 0.861 250 D CB 2.872 43.772 40.800 0.166 0.000 1.202 250 D HN 0.725 nan 8.370 nan 0.000 0.453 251 G N 0.694 109.610 108.800 0.192 0.000 2.721 251 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 251 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 251 G C -1.715 173.041 174.900 -0.240 0.000 1.383 251 G CA -0.904 44.130 45.100 -0.110 0.000 0.788 251 G HN 0.696 nan 8.290 nan 0.000 0.500 252 Q N -1.099 118.513 119.800 -0.312 0.000 2.389 252 Q HA 0.708 5.048 4.340 -0.000 0.000 0.277 252 Q C -1.626 174.231 176.000 -0.238 0.000 1.082 252 Q CA -0.977 54.705 55.803 -0.202 0.000 0.810 252 Q CB 2.713 31.396 28.738 -0.093 0.000 1.374 252 Q HN 0.461 nan 8.270 nan 0.000 0.422 253 I N 2.221 122.698 120.570 -0.156 0.000 2.466 253 I HA 0.236 4.406 4.170 -0.000 0.000 0.279 253 I C 0.320 176.417 176.117 -0.034 0.000 1.033 253 I CA -0.629 60.606 61.300 -0.109 0.000 1.123 253 I CB 1.920 39.850 38.000 -0.117 0.000 1.237 253 I HN 0.955 nan 8.210 nan 0.000 0.460 254 T N 0.254 114.816 114.554 0.014 0.000 3.044 254 T HA 0.400 4.750 4.350 -0.000 0.000 0.260 254 T C 0.569 175.282 174.700 0.021 0.000 1.019 254 T CA -0.171 61.938 62.100 0.016 0.000 0.921 254 T CB 0.574 69.455 68.868 0.023 0.000 1.053 254 T HN 0.609 nan 8.240 nan 0.000 0.533 255 G N -0.707 108.114 108.800 0.035 0.000 2.949 255 G HA2 0.705 4.665 3.960 -0.000 0.000 0.285 255 G HA3 0.705 4.665 3.960 -0.000 0.000 0.285 255 G C -0.373 174.543 174.900 0.028 0.000 1.395 255 G CA -0.401 44.713 45.100 0.024 0.000 0.901 255 G HN 0.414 nan 8.290 nan 0.000 0.519 256 G N -1.312 107.501 108.800 0.022 0.000 3.119 256 G HA2 0.677 4.636 3.960 -0.000 0.000 0.206 256 G HA3 0.677 4.636 3.960 -0.000 0.000 0.206 256 G C -0.311 174.608 174.900 0.031 0.000 1.313 256 G CA -0.447 44.670 45.100 0.027 0.000 1.010 256 G HN 1.174 nan 8.290 nan 0.000 0.578 257 I N -2.686 117.903 120.570 0.033 0.000 2.707 257 I HA 0.828 4.998 4.170 -0.000 0.000 0.309 257 I C -0.620 175.510 176.117 0.022 0.000 1.001 257 I CA -1.066 60.252 61.300 0.031 0.000 1.129 257 I CB 2.235 40.256 38.000 0.036 0.000 1.308 257 I HN 0.194 nan 8.210 nan 0.000 0.466 258 K N 1.541 121.952 120.400 0.018 0.000 2.238 258 K HA 0.354 4.673 4.320 -0.000 0.000 0.239 258 K C -1.035 175.575 176.600 0.016 0.000 0.987 258 K CA -0.730 55.565 56.287 0.012 0.000 0.857 258 K CB 1.082 33.588 32.500 0.009 0.000 1.154 258 K HN 0.549 nan 8.250 nan 0.000 0.439 259 D N 0.419 120.828 120.400 0.015 0.000 2.472 259 D HA 0.115 4.755 4.640 -0.000 0.000 0.237 259 D C 0.953 177.271 176.300 0.030 0.000 1.141 259 D CA 1.563 55.578 54.000 0.025 0.000 0.875 259 D CB 1.005 41.829 40.800 0.040 0.000 1.192 259 D HN 0.758 nan 8.370 nan 0.000 0.450 260 G N 1.963 110.782 108.800 0.032 0.000 2.157 260 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 260 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 260 G C 0.068 174.984 174.900 0.025 0.000 0.979 260 G CA -0.083 45.034 45.100 0.029 0.000 0.650 260 G HN 0.528 nan 8.290 nan 0.000 0.529 261 Q N -1.187 118.629 119.800 0.026 0.000 2.372 261 Q HA 0.721 5.061 4.340 -0.000 0.000 0.273 261 Q C 0.149 176.166 176.000 0.028 0.000 1.078 261 Q CA -0.246 55.573 55.803 0.027 0.000 0.806 261 Q CB 2.234 30.989 28.738 0.028 0.000 1.332 261 Q HN 0.743 nan 8.270 nan 0.000 0.435 262 A N 2.265 125.103 122.820 0.029 0.000 2.605 262 A HA 0.327 4.647 4.320 -0.000 0.000 0.292 262 A C -0.207 177.396 177.584 0.031 0.000 1.055 262 A CA -0.222 51.833 52.037 0.030 0.000 0.969 262 A CB 0.249 19.266 19.000 0.029 0.000 1.236 262 A HN 0.722 nan 8.150 nan 0.000 0.534 263 R N -2.178 118.342 120.500 0.033 0.000 2.710 263 R HA 0.796 5.136 4.340 -0.000 0.000 0.270 263 R C -1.878 174.447 176.300 0.043 0.000 1.021 263 R CA -0.681 55.439 56.100 0.034 0.000 0.889 263 R CB 1.696 32.017 30.300 0.035 0.000 1.243 263 R HN 0.219 nan 8.270 nan 0.000 0.464 264 V N 2.274 122.212 119.914 0.040 0.000 2.789 264 V HA 0.511 4.631 4.120 -0.000 0.000 0.311 264 V C -1.038 175.097 176.094 0.068 0.000 1.073 264 V CA -1.011 61.323 62.300 0.058 0.000 0.921 264 V CB 1.760 33.603 31.823 0.033 0.000 1.009 264 V HN 0.708 nan 8.190 nan 0.000 0.426 265 F N 6.487 126.417 119.950 -0.033 0.000 2.608 265 F HA 0.467 4.994 4.527 -0.000 0.000 0.380 265 F C -0.201 175.547 175.800 -0.088 0.000 1.083 265 F CA 0.587 58.561 58.000 -0.044 0.000 1.266 265 F CB 0.723 39.699 39.000 -0.040 0.000 1.076 265 F HN 0.305 nan 8.300 nan 0.000 0.574 266 V N 8.040 127.388 119.914 -0.944 0.000 2.525 266 V HA 0.265 4.385 4.120 -0.000 0.000 0.299 266 V C -0.965 174.491 176.094 -1.065 0.000 1.034 266 V CA -0.931 60.869 62.300 -0.834 0.000 0.863 266 V CB 1.469 32.900 31.823 -0.654 0.000 0.999 266 V HN 0.675 nan 8.190 nan 0.000 0.423 267 L N 5.672 126.444 121.223 -0.752 0.000 2.259 267 L HA 0.561 4.900 4.340 -0.000 0.000 0.288 267 L C -0.911 175.763 176.870 -0.328 0.000 1.051 267 L CA -0.257 54.332 54.840 -0.419 0.000 0.824 267 L CB 0.428 42.442 42.059 -0.074 0.000 1.206 267 L HN 0.636 nan 8.230 nan 0.000 0.429 268 W N 5.027 126.277 121.300 -0.083 0.000 2.322 268 W HA 0.310 4.970 4.660 -0.000 0.000 0.307 268 W C 1.157 177.681 176.519 0.008 0.000 1.220 268 W CA -0.250 57.080 57.345 -0.024 0.000 1.210 268 W CB 1.212 30.664 29.460 -0.014 0.000 1.223 268 W HN 0.674 nan 8.180 nan 0.000 0.511 269 E N 2.231 122.593 120.200 0.270 0.000 2.083 269 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 269 E C 0.390 177.078 176.600 0.148 0.000 0.950 269 E CA 0.264 56.762 56.400 0.162 0.000 0.849 269 E CB 0.352 30.116 29.700 0.107 0.000 0.827 269 E HN 0.383 nan 8.360 nan 0.000 0.465 270 R N 0.475 121.069 120.500 0.156 0.000 2.744 270 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 270 R C -1.329 175.046 176.300 0.124 0.000 0.977 270 R CA -0.538 55.629 56.100 0.112 0.000 0.906 270 R CB 1.309 31.660 30.300 0.084 0.000 1.197 270 R HN 0.065 nan 8.270 nan 0.000 0.463 271 I N 3.217 123.845 120.570 0.097 0.000 2.412 271 I HA 0.439 4.608 4.170 -0.000 0.000 0.296 271 I C -0.098 176.084 176.117 0.108 0.000 0.987 271 I CA -0.749 60.610 61.300 0.099 0.000 1.180 271 I CB 1.762 39.818 38.000 0.092 0.000 1.340 271 I HN 0.478 nan 8.210 nan 0.000 0.455 272 R N 5.173 125.752 120.500 0.131 0.000 2.502 272 R HA 0.272 4.611 4.340 -0.000 0.000 0.300 272 R C -0.991 175.394 176.300 0.142 0.000 0.984 272 R CA -0.657 55.520 56.100 0.130 0.000 0.882 272 R CB 1.231 31.612 30.300 0.135 0.000 1.180 272 R HN 0.616 nan 8.270 nan 0.000 0.444 273 N N 3.225 121.996 118.700 0.119 0.000 2.408 273 N HA -0.021 4.718 4.740 -0.000 0.000 0.257 273 N C -0.245 175.329 175.510 0.107 0.000 1.064 273 N CA -0.102 53.010 53.050 0.104 0.000 0.952 273 N CB 1.415 39.971 38.487 0.115 0.000 1.093 273 N HN 0.685 nan 8.380 nan 0.000 0.490 274 D N 2.503 122.975 120.400 0.119 0.000 2.340 274 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 274 D C 0.884 177.234 176.300 0.083 0.000 1.039 274 D CA 0.819 54.893 54.000 0.122 0.000 0.866 274 D CB 0.117 41.030 40.800 0.188 0.000 0.913 274 D HN 0.554 nan 8.370 nan 0.000 0.523 275 Q N -0.635 119.205 119.800 0.067 0.000 2.212 275 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 275 Q C 0.828 176.861 176.000 0.055 0.000 0.950 275 Q CA 1.129 56.962 55.803 0.051 0.000 0.863 275 Q CB 0.354 29.113 28.738 0.035 0.000 0.944 275 Q HN 0.203 nan 8.270 nan 0.000 0.465 276 D N -2.145 118.296 120.400 0.068 0.000 2.457 276 D HA 0.105 4.745 4.640 -0.000 0.000 0.254 276 D C 0.860 177.196 176.300 0.059 0.000 1.097 276 D CA 1.000 55.047 54.000 0.078 0.000 0.870 276 D CB 0.916 41.789 40.800 0.122 0.000 1.253 276 D HN 0.241 nan 8.370 nan 0.000 0.500 277 G N 0.521 109.356 108.800 0.058 0.000 2.179 277 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 277 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 277 G C 0.451 175.369 174.900 0.030 0.000 0.977 277 G CA 0.671 45.795 45.100 0.041 0.000 0.641 277 G HN 0.335 nan 8.290 nan 0.000 0.533 278 T N 1.833 116.415 114.554 0.046 0.000 2.888 278 T HA 0.489 4.838 4.350 -0.000 0.000 0.301 278 T C 0.718 175.453 174.700 0.059 0.000 1.001 278 T CA 0.894 63.013 62.100 0.031 0.000 1.147 278 T CB 0.857 69.785 68.868 0.099 0.000 0.931 278 T HN 0.931 nan 8.240 nan 0.000 0.541 279 I N 0.280 120.854 120.570 0.007 0.000 2.608 279 I HA 0.879 5.049 4.170 -0.000 0.000 0.295 279 I C -0.849 175.236 176.117 -0.053 0.000 1.049 279 I CA -1.370 59.935 61.300 0.009 0.000 1.063 279 I CB 2.065 40.066 38.000 0.002 0.000 1.248 279 I HN 0.363 nan 8.210 nan 0.000 0.424 280 V N 4.228 124.121 119.914 -0.036 0.000 2.808 280 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 280 V C -1.152 174.925 176.094 -0.028 0.000 1.099 280 V CA -0.452 61.787 62.300 -0.103 0.000 0.920 280 V CB 2.323 33.993 31.823 -0.254 0.000 1.014 280 V HN 0.811 nan 8.190 nan 0.000 0.425 281 N N 5.917 124.600 118.700 -0.028 0.000 2.415 281 N HA 0.281 5.021 4.740 -0.000 0.000 0.250 281 N C 1.036 176.560 175.510 0.024 0.000 1.127 281 N CA 0.045 53.103 53.050 0.014 0.000 0.945 281 N CB 1.153 39.646 38.487 0.011 0.000 1.196 281 N HN 0.833 nan 8.380 nan 0.000 0.499 282 I N -1.802 118.804 120.570 0.060 0.000 2.876 282 I HA 0.056 4.226 4.170 -0.000 0.000 0.264 282 I C -0.537 175.641 176.117 0.101 0.000 1.204 282 I CA 0.045 61.391 61.300 0.076 0.000 1.485 282 I CB -0.089 37.967 38.000 0.092 0.000 1.103 282 I HN 0.035 nan 8.210 nan 0.000 0.446 283 D N 3.121 123.587 120.400 0.110 0.000 2.916 283 D HA -0.156 4.484 4.640 -0.000 0.000 0.211 283 D C -0.249 176.137 176.300 0.144 0.000 1.260 283 D CA 0.889 54.959 54.000 0.118 0.000 0.711 283 D CB -0.688 40.167 40.800 0.091 0.000 0.915 283 D HN 0.479 nan 8.370 nan 0.000 0.391 284 S N -0.615 115.191 115.700 0.177 0.000 2.595 284 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 284 S C -0.210 174.508 174.600 0.196 0.000 1.117 284 S CA -0.527 57.793 58.200 0.201 0.000 0.873 284 S CB 2.267 65.592 63.200 0.208 0.000 1.108 284 S HN 0.428 nan 8.310 nan 0.000 0.477 285 A N 1.095 124.020 122.820 0.176 0.000 2.301 285 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 285 A C 0.642 178.320 177.584 0.157 0.000 1.185 285 A CA -0.311 51.741 52.037 0.025 0.000 0.830 285 A CB -0.088 18.949 19.000 0.062 0.000 1.112 285 A HN 0.904 nan 8.150 nan 0.000 0.508 286 G N 0.970 109.842 108.800 0.119 0.000 2.569 286 G HA2 0.500 4.460 3.960 -0.000 0.000 0.249 286 G HA3 0.500 4.460 3.960 -0.000 0.000 0.249 286 G C 0.216 175.209 174.900 0.156 0.000 1.216 286 G CA 0.628 45.934 45.100 0.342 0.000 0.845 286 G HN 1.415 nan 8.290 nan 0.000 0.568 287 T N -1.566 113.091 114.554 0.171 0.000 2.787 287 T HA 0.411 4.760 4.350 -0.000 0.000 0.297 287 T C -0.018 174.739 174.700 0.095 0.000 1.221 287 T CA -1.075 61.094 62.100 0.115 0.000 1.006 287 T CB 1.295 70.242 68.868 0.132 0.000 1.328 287 T HN 0.392 nan 8.240 nan 0.000 0.509 288 N N 0.796 119.538 118.700 0.071 0.000 2.206 288 N HA 0.030 4.770 4.740 -0.000 0.000 0.226 288 N C 1.531 177.071 175.510 0.050 0.000 1.272 288 N CA 0.427 53.510 53.050 0.054 0.000 0.863 288 N CB 0.074 38.592 38.487 0.050 0.000 1.092 288 N HN 0.672 nan 8.380 nan 0.000 0.440 289 S N 0.243 115.962 115.700 0.032 0.000 2.419 289 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 289 S C 1.519 176.137 174.600 0.029 0.000 1.019 289 S CA 0.860 59.073 58.200 0.021 0.000 0.982 289 S CB -0.039 63.167 63.200 0.011 0.000 0.789 289 S HN 0.427 nan 8.310 nan 0.000 0.490 290 L N 0.219 121.465 121.223 0.038 0.000 2.700 290 L HA 0.302 4.641 4.340 -0.000 0.000 0.234 290 L C 1.537 178.447 176.870 0.067 0.000 1.156 290 L CA 0.258 55.124 54.840 0.043 0.000 0.946 290 L CB 0.103 42.183 42.059 0.035 0.000 1.216 290 L HN 0.481 nan 8.230 nan 0.000 0.493 291 G N -0.187 108.666 108.800 0.087 0.000 2.194 291 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 291 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 291 G C 0.405 175.370 174.900 0.108 0.000 0.987 291 G CA 0.301 45.486 45.100 0.142 0.000 0.635 291 G HN 0.449 nan 8.290 nan 0.000 0.520 292 S N 0.264 116.006 115.700 0.069 0.000 2.592 292 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 292 S C 0.697 175.322 174.600 0.042 0.000 1.326 292 S CA 0.570 58.795 58.200 0.042 0.000 1.024 292 S CB 1.819 65.040 63.200 0.035 0.000 0.921 292 S HN 1.926 nan 8.310 nan 0.000 0.527 293 A N 1.791 124.627 122.820 0.027 0.000 2.488 293 A HA 0.614 4.934 4.320 -0.000 0.000 0.249 293 A C 1.125 178.744 177.584 0.059 0.000 1.083 293 A CA 0.256 52.319 52.037 0.043 0.000 0.768 293 A CB -1.273 17.756 19.000 0.047 0.000 1.017 293 A HN 2.493 nan 8.150 nan 0.000 0.496 294 G N 0.706 109.537 108.800 0.051 0.000 2.690 294 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 294 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 294 G C -0.522 174.398 174.900 0.033 0.000 1.277 294 G CA -0.406 44.714 45.100 0.034 0.000 0.799 294 G HN 1.046 nan 8.290 nan 0.000 0.613 295 I N 2.694 123.273 120.570 0.016 0.000 2.352 295 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 295 I C -1.751 174.378 176.117 0.021 0.000 1.036 295 I CA -1.845 59.473 61.300 0.031 0.000 1.336 295 I CB 1.573 39.589 38.000 0.028 0.000 1.407 295 I HN 0.196 nan 8.210 nan 0.000 0.497 296 P HA 0.185 nan 4.420 nan 0.000 0.269 296 P C -0.025 177.279 177.300 0.007 0.000 1.215 296 P CA -0.042 63.070 63.100 0.020 0.000 0.780 296 P CB 0.916 32.630 31.700 0.023 0.000 0.898 297 G N 0.773 109.581 108.800 0.014 0.000 2.782 297 G HA2 0.406 4.366 3.960 -0.000 0.000 0.304 297 G HA3 0.406 4.366 3.960 -0.000 0.000 0.304 297 G C -1.703 173.225 174.900 0.046 0.000 1.315 297 G CA -0.538 44.567 45.100 0.010 0.000 0.791 297 G HN 0.395 nan 8.290 nan 0.000 0.519 298 Q N -0.121 119.734 119.800 0.092 0.000 2.307 298 Q HA 0.525 4.865 4.340 -0.000 0.000 0.262 298 Q C -0.702 175.355 176.000 0.096 0.000 0.961 298 Q CA -0.581 55.290 55.803 0.114 0.000 0.882 298 Q CB 2.643 31.505 28.738 0.206 0.000 1.264 298 Q HN 0.261 nan 8.270 nan 0.000 0.446 299 V N 2.669 122.612 119.914 0.048 0.000 2.498 299 V HA 0.085 4.205 4.120 -0.000 0.000 0.279 299 V C -0.133 175.942 176.094 -0.031 0.000 1.048 299 V CA -0.267 62.044 62.300 0.018 0.000 0.967 299 V CB 1.350 33.180 31.823 0.012 0.000 0.988 299 V HN 0.677 nan 8.190 nan 0.000 0.473 300 D N 3.992 124.335 120.400 -0.095 0.000 2.427 300 D HA 0.456 5.096 4.640 -0.000 0.000 0.226 300 D C 0.647 176.712 176.300 -0.391 0.000 1.076 300 D CA -0.328 53.513 54.000 -0.266 0.000 0.849 300 D CB 1.909 42.480 40.800 -0.381 0.000 1.052 300 D HN 0.543 nan 8.370 nan 0.000 0.515 301 A N 3.811 126.494 122.820 -0.228 0.000 2.206 301 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 301 A C 0.550 178.083 177.584 -0.085 0.000 1.158 301 A CA 0.644 52.611 52.037 -0.115 0.000 0.761 301 A CB -0.854 18.137 19.000 -0.016 0.000 0.801 301 A HN 0.907 nan 8.150 nan 0.000 0.473 305 E N 1.563 121.706 120.200 -0.094 0.000 2.204 305 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 305 E C 1.740 178.223 176.600 -0.195 0.000 0.990 305 E CA 1.633 57.882 56.400 -0.252 0.000 0.821 305 E CB -0.273 29.372 29.700 -0.091 0.000 0.750 305 E HN 0.190 nan 8.360 nan 0.000 0.477 306 R N -0.486 119.973 120.500 -0.070 0.000 2.275 306 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 306 R C 0.843 177.183 176.300 0.067 0.000 0.989 306 R CA 0.364 56.443 56.100 -0.035 0.000 1.016 306 R CB 0.250 30.470 30.300 -0.133 0.000 0.918 306 R HN 0.073 nan 8.270 nan 0.000 0.473 307 L N -0.368 120.841 121.223 -0.023 0.000 2.717 307 L HA 0.135 4.475 4.340 -0.000 0.000 0.239 307 L C 2.054 178.795 176.870 -0.216 0.000 1.086 307 L CA 0.821 55.648 54.840 -0.021 0.000 0.897 307 L CB -0.119 41.999 42.059 0.098 0.000 1.214 307 L HN 0.034 nan 8.230 nan 0.000 0.508 308 R N -0.483 119.675 120.500 -0.571 0.000 2.127 308 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 308 R C 1.881 177.955 176.300 -0.376 0.000 1.134 308 R CA 1.537 57.130 56.100 -0.844 0.000 0.975 308 R CB -1.042 28.296 30.300 -1.605 0.000 0.865 308 R HN 0.223 nan 8.270 nan 0.000 0.447 309 G N 1.217 109.860 108.800 -0.261 0.000 2.524 309 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 309 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 309 G C 1.739 176.569 174.900 -0.117 0.000 1.239 309 G CA 1.226 46.240 45.100 -0.143 0.000 0.798 309 G HN 0.481 nan 8.290 nan 0.000 0.557 310 A N 0.615 123.377 122.820 -0.096 0.000 1.903 310 A HA -0.008 4.311 4.320 -0.000 0.000 0.219 310 A C 1.676 179.193 177.584 -0.111 0.000 1.191 310 A CA 1.002 52.990 52.037 -0.081 0.000 0.638 310 A CB -0.546 18.422 19.000 -0.053 0.000 0.823 310 A HN 0.413 nan 8.150 nan 0.000 0.451 314 S N 2.408 117.938 115.700 -0.283 0.000 2.400 314 S HA -0.117 4.352 4.470 -0.000 0.000 0.232 314 S C 1.914 176.387 174.600 -0.211 0.000 1.025 314 S CA 1.125 59.222 58.200 -0.171 0.000 0.993 314 S CB -0.559 62.578 63.200 -0.106 0.000 0.808 314 S HN 0.412 nan 8.310 nan 0.000 0.478 315 L N -0.197 120.812 121.223 -0.357 0.000 2.127 315 L HA -0.100 4.239 4.340 -0.000 0.000 0.211 315 L C 2.408 179.187 176.870 -0.152 0.000 1.089 315 L CA 1.626 56.308 54.840 -0.263 0.000 0.757 315 L CB -0.757 41.146 42.059 -0.260 0.000 0.899 315 L HN 0.343 nan 8.230 nan 0.000 0.434 316 F N 0.149 120.111 119.950 0.020 0.000 2.022 316 F HA -0.203 4.324 4.527 -0.000 0.000 0.293 316 F C 2.997 178.805 175.800 0.012 0.000 1.142 316 F CA 1.022 59.031 58.000 0.015 0.000 1.177 316 F CB -1.779 37.229 39.000 0.013 0.000 0.982 316 F HN 0.128 nan 8.300 nan 0.000 0.473 317 S N 0.364 116.154 115.700 0.150 0.000 2.414 317 S HA -0.328 4.142 4.470 -0.000 0.000 0.241 317 S C 1.689 176.320 174.600 0.052 0.000 1.079 317 S CA 2.177 60.425 58.200 0.081 0.000 1.087 317 S CB -1.003 62.220 63.200 0.038 0.000 0.927 317 S HN 0.403 nan 8.310 nan 0.000 0.456 318 D N 1.708 122.125 120.400 0.029 0.000 2.084 318 D HA -0.019 4.621 4.640 -0.000 0.000 0.196 318 D C 2.280 178.605 176.300 0.043 0.000 0.985 318 D CA 2.105 56.118 54.000 0.023 0.000 0.826 318 D CB -1.073 39.729 40.800 0.002 0.000 0.978 318 D HN 0.780 nan 8.370 nan 0.000 0.456 319 T N -0.766 113.828 114.554 0.068 0.000 3.219 319 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 319 T C 1.506 176.251 174.700 0.075 0.000 1.178 319 T CA 0.359 62.507 62.100 0.078 0.000 1.057 319 T CB -0.650 68.285 68.868 0.112 0.000 0.919 319 T HN 0.198 nan 8.240 nan 0.000 0.545 320 L N 0.152 121.418 121.223 0.070 0.000 2.693 320 L HA 0.295 4.635 4.340 -0.000 0.000 0.235 320 L C 2.463 179.354 176.870 0.036 0.000 1.127 320 L CA 0.256 55.127 54.840 0.052 0.000 0.914 320 L CB -0.762 41.332 42.059 0.057 0.000 1.193 320 L HN 0.282 nan 8.230 nan 0.000 0.502 321 T N -2.156 112.417 114.554 0.032 0.000 3.014 321 T HA 0.268 4.618 4.350 -0.000 0.000 0.263 321 T C 1.054 175.767 174.700 0.022 0.000 1.078 321 T CA 0.470 62.583 62.100 0.022 0.000 1.135 321 T CB 0.077 68.956 68.868 0.017 0.000 0.895 321 T HN 0.257 nan 8.240 nan 0.000 0.480 343 Q N 0.406 120.205 119.800 -0.003 0.000 2.391 343 Q HA 0.299 4.638 4.340 -0.000 0.000 0.243 343 Q C 2.235 178.234 176.000 -0.002 0.000 0.874 343 Q CA 0.740 56.542 55.803 -0.002 0.000 0.950 343 Q CB 0.007 28.746 28.738 0.001 0.000 1.103 343 Q HN 0.521 nan 8.270 nan 0.000 0.544 344 L N 2.352 123.574 121.223 -0.003 0.000 1.976 344 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 344 L C 2.508 179.371 176.870 -0.011 0.000 1.071 344 L CA 2.732 57.570 54.840 -0.005 0.000 0.746 344 L CB -1.040 41.016 42.059 -0.005 0.000 0.890 344 L HN 0.208 nan 8.230 nan 0.000 0.432 345 A N -1.093 121.718 122.820 -0.016 0.000 1.917 345 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 345 A C 2.360 179.932 177.584 -0.021 0.000 1.182 345 A CA 2.376 54.399 52.037 -0.024 0.000 0.633 345 A CB -1.146 17.838 19.000 -0.026 0.000 0.819 345 A HN 0.611 nan 8.150 nan 0.000 0.448 346 S N -0.750 114.942 115.700 -0.013 0.000 2.402 346 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 346 S C 1.916 176.516 174.600 -0.000 0.000 1.021 346 S CA 1.319 59.514 58.200 -0.008 0.000 0.974 346 S CB -0.211 62.986 63.200 -0.005 0.000 0.800 346 S HN 0.628 nan 8.310 nan 0.000 0.484 347 E N 2.118 122.318 120.200 0.000 0.000 2.072 347 E HA 0.049 4.398 4.350 -0.000 0.000 0.191 347 E C 2.062 178.668 176.600 0.010 0.000 0.985 347 E CA 1.148 57.550 56.400 0.005 0.000 0.801 347 E CB -0.597 29.104 29.700 0.003 0.000 0.750 347 E HN 0.370 nan 8.360 nan 0.000 0.452 348 A N 0.613 123.434 122.820 0.003 0.000 1.859 348 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 348 A C 2.240 179.851 177.584 0.045 0.000 1.198 348 A CA 1.800 53.843 52.037 0.009 0.000 0.629 348 A CB -1.034 17.957 19.000 -0.015 0.000 0.830 348 A HN 0.359 nan 8.150 nan 0.000 0.446 349 L N -0.516 120.720 121.223 0.022 0.000 2.079 349 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 349 L C 2.517 179.454 176.870 0.113 0.000 1.081 349 L CA 2.148 57.015 54.840 0.045 0.000 0.752 349 L CB -0.571 41.481 42.059 -0.011 0.000 0.896 349 L HN 0.453 nan 8.230 nan 0.000 0.433 350 R N -1.528 119.011 120.500 0.064 0.000 2.080 350 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 350 R C 2.567 178.901 176.300 0.057 0.000 1.137 350 R CA 1.719 57.850 56.100 0.052 0.000 0.943 350 R CB -0.459 29.857 30.300 0.027 0.000 0.846 350 R HN 0.406 nan 8.270 nan 0.000 0.431 351 S N -0.657 115.075 115.700 0.054 0.000 2.382 351 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 351 S C 0.741 175.372 174.600 0.051 0.000 1.027 351 S CA 0.596 58.816 58.200 0.034 0.000 0.991 351 S CB -0.340 62.871 63.200 0.018 0.000 0.823 351 S HN 0.363 nan 8.310 nan 0.000 0.469 355 I N 3.001 123.502 120.570 -0.114 0.000 2.378 355 I HA 0.786 4.956 4.170 -0.000 0.000 0.291 355 I C -3.025 173.027 176.117 -0.107 0.000 0.992 355 I CA -2.157 59.074 61.300 -0.114 0.000 1.154 355 I CB 2.077 39.998 38.000 -0.132 0.000 1.315 355 I HN -0.104 nan 8.210 nan 0.000 0.448 356 P HA 0.465 nan 4.420 nan 0.000 0.281 356 P C -2.775 174.562 177.300 0.062 0.000 1.264 356 P CA -1.812 61.276 63.100 -0.020 0.000 0.824 356 P CB 0.337 32.034 31.700 -0.004 0.000 1.092 357 P HA 0.121 nan 4.420 nan 0.000 0.272 357 P C -0.412 176.968 177.300 0.133 0.000 1.240 357 P CA 0.244 63.406 63.100 0.102 0.000 0.791 357 P CB 0.265 31.977 31.700 0.019 0.000 0.978 358 T N -1.625 113.014 114.554 0.141 0.000 2.907 358 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 358 T C -0.659 174.094 174.700 0.089 0.000 1.043 358 T CA -0.887 61.299 62.100 0.143 0.000 1.003 358 T CB 1.185 70.195 68.868 0.237 0.000 1.084 358 T HN 0.239 nan 8.240 nan 0.000 0.483 359 L N 2.323 123.600 121.223 0.090 0.000 2.317 359 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 359 L C -1.129 175.826 176.870 0.142 0.000 1.024 359 L CA -0.906 53.989 54.840 0.091 0.000 0.810 359 L CB 1.358 43.451 42.059 0.056 0.000 1.240 359 L HN 0.841 nan 8.230 nan 0.000 0.427 360 Y N 3.375 123.687 120.300 0.020 0.000 2.468 360 Y HA 0.669 5.219 4.550 -0.000 0.000 0.342 360 Y C -1.423 174.492 175.900 0.025 0.000 1.021 360 Y CA -0.713 57.401 58.100 0.024 0.000 1.079 360 Y CB 1.770 40.243 38.460 0.023 0.000 1.226 360 Y HN 0.686 nan 8.280 nan 0.000 0.460 361 D N 3.746 123.635 120.400 -0.852 0.000 2.970 361 D HA 0.161 4.801 4.640 -0.000 0.000 0.230 361 D C -1.360 174.382 176.300 -0.930 0.000 1.276 361 D CA -0.493 53.056 54.000 -0.752 0.000 0.910 361 D CB 1.548 42.183 40.800 -0.275 0.000 1.590 361 D HN 0.713 nan 8.370 nan 0.000 0.551 362 Q N 2.241 121.603 119.800 -0.730 0.000 2.469 362 Q HA 0.029 4.369 4.340 -0.000 0.000 0.279 362 Q C 0.170 176.101 176.000 -0.114 0.000 1.097 362 Q CA -0.378 55.268 55.803 -0.262 0.000 0.951 362 Q CB 0.483 29.215 28.738 -0.011 0.000 1.297 362 Q HN 0.488 nan 8.270 nan 0.000 0.465 363 Q N 0.604 120.401 119.800 -0.006 0.000 2.432 363 Q HA 0.189 4.529 4.340 -0.000 0.000 0.264 363 Q C 0.540 176.558 176.000 0.030 0.000 1.035 363 Q CA 0.684 56.506 55.803 0.032 0.000 0.908 363 Q CB 0.323 29.100 28.738 0.065 0.000 1.280 363 Q HN 1.135 nan 8.270 nan 0.000 0.455 364 G N 1.524 110.348 108.800 0.040 0.000 2.160 364 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 364 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 364 G C -0.377 174.528 174.900 0.009 0.000 1.022 364 G CA 0.258 45.374 45.100 0.026 0.000 0.741 364 G HN 0.844 nan 8.290 nan 0.000 0.508 365 D N 0.419 120.824 120.400 0.008 0.000 2.304 365 D HA 0.627 5.267 4.640 -0.000 0.000 0.247 365 D C 0.611 176.910 176.300 -0.001 0.000 1.089 365 D CA 0.597 54.597 54.000 0.000 0.000 0.910 365 D CB 1.063 41.858 40.800 -0.008 0.000 1.199 365 D HN 0.745 nan 8.370 nan 0.000 0.426 366 A N 2.499 125.315 122.820 -0.006 0.000 2.276 366 A HA 0.604 4.924 4.320 -0.000 0.000 0.300 366 A C -0.577 177.004 177.584 -0.005 0.000 1.235 366 A CA -0.388 51.639 52.037 -0.016 0.000 0.867 366 A CB 0.656 19.646 19.000 -0.017 0.000 1.137 366 A HN 0.380 nan 8.150 nan 0.000 0.527 367 V N 1.255 121.161 119.914 -0.012 0.000 3.258 367 V HA 0.757 4.876 4.120 -0.000 0.000 0.299 367 V C -0.196 175.887 176.094 -0.018 0.000 1.376 367 V CA -0.266 62.042 62.300 0.014 0.000 1.063 367 V CB 2.622 34.478 31.823 0.056 0.000 1.103 367 V HN 1.060 nan 8.190 nan 0.000 0.451 368 S N 0.617 116.324 115.700 0.012 0.000 2.651 368 S HA 0.825 5.295 4.470 -0.000 0.000 0.279 368 S C -1.720 172.879 174.600 -0.001 0.000 1.148 368 S CA -0.511 57.674 58.200 -0.024 0.000 0.837 368 S CB 1.655 64.861 63.200 0.009 0.000 1.138 368 S HN 0.503 nan 8.310 nan 0.000 0.478 369 I N 2.219 122.766 120.570 -0.038 0.000 2.499 369 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 369 I C -1.233 174.944 176.117 0.099 0.000 1.048 369 I CA -0.509 60.802 61.300 0.018 0.000 1.062 369 I CB 1.717 39.622 38.000 -0.158 0.000 1.238 369 I HN 0.572 nan 8.210 nan 0.000 0.426 370 F N 7.364 127.339 119.950 0.041 0.000 2.390 370 F HA 0.400 4.926 4.527 -0.000 0.000 0.361 370 F C 0.139 175.970 175.800 0.052 0.000 1.124 370 F CA -0.540 57.485 58.000 0.042 0.000 1.149 370 F CB 0.806 39.839 39.000 0.055 0.000 1.160 370 F HN 0.102 nan 8.300 nan 0.000 0.501 371 V N 8.099 127.930 119.914 -0.139 0.000 2.450 371 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 371 V C 1.059 177.224 176.094 0.118 0.000 1.019 371 V CA 0.823 63.116 62.300 -0.012 0.000 1.062 371 V CB 0.268 32.043 31.823 -0.079 0.000 0.979 371 V HN 1.005 nan 8.190 nan 0.000 0.477 372 A N 6.254 129.215 122.820 0.236 0.000 2.081 372 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 372 A C 0.966 178.661 177.584 0.185 0.000 1.158 372 A CA 0.486 52.698 52.037 0.292 0.000 0.724 372 A CB 0.087 19.228 19.000 0.236 0.000 0.826 372 A HN 0.865 nan 8.150 nan 0.000 0.463 373 R N -0.502 120.072 120.500 0.122 0.000 2.668 373 R HA 0.410 4.750 4.340 -0.000 0.000 0.272 373 R C -2.111 174.228 176.300 0.065 0.000 1.019 373 R CA -0.940 55.212 56.100 0.087 0.000 0.894 373 R CB 0.647 30.992 30.300 0.074 0.000 1.228 373 R HN -0.090 nan 8.270 nan 0.000 0.460 374 D N 2.614 123.046 120.400 0.054 0.000 2.488 374 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 374 D C -0.221 176.107 176.300 0.046 0.000 1.138 374 D CA 0.453 54.484 54.000 0.051 0.000 0.873 374 D CB 0.818 41.646 40.800 0.046 0.000 1.183 374 D HN 0.323 nan 8.370 nan 0.000 0.458 375 L N 2.482 123.750 121.223 0.075 0.000 2.298 375 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 375 L C 0.148 177.067 176.870 0.081 0.000 1.013 375 L CA -0.847 54.021 54.840 0.046 0.000 0.824 375 L CB 1.428 43.575 42.059 0.146 0.000 1.221 375 L HN 0.168 nan 8.230 nan 0.000 0.418 376 D N 2.687 123.048 120.400 -0.064 0.000 2.392 376 D HA 0.230 4.869 4.640 -0.000 0.000 0.228 376 D C 0.093 176.327 176.300 -0.110 0.000 1.074 376 D CA -0.258 53.745 54.000 0.005 0.000 0.838 376 D CB 0.993 41.782 40.800 -0.017 0.000 1.067 376 D HN 0.276 nan 8.370 nan 0.000 0.511 377 F N 1.658 121.630 119.950 0.036 0.000 2.765 377 F HA 0.054 4.581 4.527 -0.000 0.000 0.302 377 F C 2.449 178.266 175.800 0.028 0.000 1.111 377 F CA -0.272 57.753 58.000 0.042 0.000 1.359 377 F CB 0.292 39.387 39.000 0.159 0.000 1.097 377 F HN 0.302 nan 8.300 nan 0.000 0.577 378 S N 0.383 116.171 115.700 0.147 0.000 2.409 378 S HA -0.264 4.206 4.470 -0.000 0.000 0.237 378 S C 2.325 176.953 174.600 0.046 0.000 1.060 378 S CA 1.690 59.944 58.200 0.090 0.000 1.052 378 S CB -0.703 62.528 63.200 0.051 0.000 0.871 378 S HN 0.567 nan 8.310 nan 0.000 0.465 379 G N -1.018 107.780 108.800 -0.004 0.000 2.985 379 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 379 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 379 G C 0.937 175.798 174.900 -0.064 0.000 1.165 379 G CA 0.324 45.404 45.100 -0.033 0.000 0.776 379 G HN 0.443 nan 8.290 nan 0.000 0.541 380 V N -1.250 118.612 119.914 -0.088 0.000 3.137 380 V HA 0.345 4.465 4.120 -0.000 0.000 0.236 380 V C -0.078 175.860 176.094 -0.260 0.000 1.260 380 V CA 0.220 62.374 62.300 -0.242 0.000 1.244 380 V CB 0.062 31.638 31.823 -0.412 0.000 1.016 380 V HN 0.134 nan 8.190 nan 0.000 0.477 381 Y N -0.055 120.304 120.300 0.099 0.000 2.487 381 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 381 Y C 0.321 176.248 175.900 0.045 0.000 1.076 381 Y CA -0.706 57.432 58.100 0.063 0.000 1.115 381 Y CB 1.807 40.300 38.460 0.055 0.000 1.235 381 Y HN -0.039 nan 8.280 nan 0.000 0.468 382 T N 1.514 116.206 114.554 0.231 0.000 2.778 382 T HA 0.711 5.061 4.350 -0.000 0.000 0.293 382 T C -1.950 172.798 174.700 0.079 0.000 1.144 382 T CA -0.522 61.653 62.100 0.124 0.000 1.010 382 T CB 0.844 69.763 68.868 0.085 0.000 1.325 382 T HN 0.273 nan 8.240 nan 0.000 0.515 383 L N 1.697 122.949 121.223 0.048 0.000 2.346 383 L HA 0.933 5.273 4.340 -0.000 0.000 0.274 383 L C -0.180 176.702 176.870 0.020 0.000 1.007 383 L CA -0.573 54.281 54.840 0.023 0.000 0.818 383 L CB 1.295 43.364 42.059 0.017 0.000 1.284 383 L HN 0.895 nan 8.230 nan 0.000 0.424 384 A N 1.193 124.019 122.820 0.011 0.000 2.549 384 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 384 A C -1.655 175.931 177.584 0.003 0.000 1.061 384 A CA -0.824 51.219 52.037 0.009 0.000 0.690 384 A CB 1.062 20.070 19.000 0.012 0.000 1.287 384 A HN 0.721 nan 8.150 nan 0.000 0.402 385 D N 1.504 121.906 120.400 0.003 0.000 2.308 385 D HA 0.486 5.125 4.640 -0.000 0.000 0.251 385 D C 0.013 176.314 176.300 0.000 0.000 1.127 385 D CA -0.218 53.782 54.000 -0.000 0.000 0.876 385 D CB 0.608 41.408 40.800 -0.001 0.000 1.176 385 D HN 0.610 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667