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 1woj_1_A DATA FIRST_RESID 166 DATA SEQUENCE LPLYFGWFLT KKSSETLRKA GQVFLEELGN HKAFKKELRQ FVPXXXXXEK DATA SEQUENCE MDLVTYFGKR PPGVLHCTTK FCDYGKAPGA EEYAQQDVLK KSYSKAFTLT DATA SEQUENCE ISALFVTPKT TGARVELSEQ QLQLWPSDVD KLSPTDNLPR GSRAHITLGC DATA SEQUENCE AADVEAVQTG LDLLEILRQE KGGSRGEEVG ELSRGKLYSL GNGRWMLTLA DATA SEQUENCE KNMEVRAIFT GYYG 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 166 L HA 0.000 nan 4.340 nan 0.000 0.249 166 L C 0.000 176.773 176.870 -0.162 0.000 1.165 166 L CA 0.000 54.853 54.840 0.021 0.000 0.813 166 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 167 P HA 0.126 nan 4.420 nan 0.000 0.275 167 P C 0.482 177.151 177.300 -1.051 0.000 1.266 167 P CA -0.449 61.851 63.100 -1.333 0.000 0.793 167 P CB 1.115 31.822 31.700 -1.655 0.000 1.074 168 L N 0.462 120.974 121.223 -1.185 0.000 2.017 168 L HA -0.038 4.303 4.340 0.002 0.000 0.208 168 L C 0.589 177.028 176.870 -0.718 0.000 1.073 168 L CA 1.942 56.097 54.840 -1.142 0.000 0.745 168 L CB -0.939 40.690 42.059 -0.718 0.000 0.894 168 L HN 0.560 nan 8.230 nan 0.000 0.432 169 Y N -5.254 114.722 120.300 -0.540 0.000 2.624 169 Y HA 0.556 5.106 4.550 0.001 0.000 0.334 169 Y C -1.059 174.594 175.900 -0.412 0.000 1.155 169 Y CA -2.477 55.401 58.100 -0.370 0.000 1.046 169 Y CB -0.047 38.391 38.460 -0.037 0.000 1.316 169 Y HN -0.175 nan 8.280 nan 0.000 0.457 170 F N 1.063 121.032 119.950 0.031 0.000 2.408 170 F HA 0.905 5.434 4.527 0.003 0.000 0.325 170 F C 0.880 176.656 175.800 -0.041 0.000 1.082 170 F CA 0.324 58.275 58.000 -0.082 0.000 1.032 170 F CB 1.961 40.960 39.000 -0.002 0.000 1.259 170 F HN 0.970 nan 8.300 nan 0.000 0.503 171 G N -0.189 108.532 108.800 -0.133 0.000 2.320 171 G HA2 0.167 4.128 3.960 0.002 0.000 0.296 171 G HA3 0.167 4.128 3.960 0.002 0.000 0.296 171 G C -2.384 172.326 174.900 -0.316 0.000 1.306 171 G CA -1.111 43.860 45.100 -0.215 0.000 0.836 171 G HN 0.431 nan 8.290 nan 0.000 0.517 172 W N 0.608 121.925 121.300 0.027 0.000 2.335 172 W HA 0.577 5.237 4.660 -0.000 0.000 0.307 172 W C -1.048 175.408 176.519 -0.106 0.000 1.117 172 W CA -0.706 56.686 57.345 0.078 0.000 1.228 172 W CB 0.936 30.444 29.460 0.080 0.000 1.240 172 W HN 0.195 nan 8.180 nan 0.000 0.468 173 F N 3.472 123.583 119.950 0.268 0.000 2.388 173 F HA 0.246 4.773 4.527 0.001 0.000 0.358 173 F C 0.377 176.287 175.800 0.183 0.000 1.122 173 F CA -0.886 57.232 58.000 0.197 0.000 1.056 173 F CB 0.724 39.785 39.000 0.101 0.000 1.155 173 F HN -0.122 nan 8.300 nan 0.000 0.461 174 L N 2.762 124.127 121.223 0.238 0.000 2.483 174 L HA 0.115 4.456 4.340 0.002 0.000 0.276 174 L C 1.070 178.043 176.870 0.171 0.000 1.213 174 L CA 0.182 55.125 54.840 0.172 0.000 0.843 174 L CB 0.244 42.362 42.059 0.099 0.000 1.107 174 L HN 0.712 nan 8.230 nan 0.000 0.487 175 T N -0.602 114.034 114.554 0.137 0.000 2.795 175 T HA 0.047 4.398 4.350 0.002 0.000 0.314 175 T C 1.199 175.953 174.700 0.091 0.000 1.069 175 T CA -0.220 61.946 62.100 0.111 0.000 1.071 175 T CB 0.409 69.331 68.868 0.090 0.000 0.988 175 T HN 0.669 nan 8.240 nan 0.000 0.543 176 K N 0.777 121.224 120.400 0.079 0.000 2.044 176 K HA -0.228 4.093 4.320 0.002 0.000 0.210 176 K C 2.329 178.960 176.600 0.052 0.000 1.049 176 K CA 1.881 58.207 56.287 0.064 0.000 0.927 176 K CB -0.231 32.302 32.500 0.055 0.000 0.713 176 K HN 0.727 nan 8.250 nan 0.000 0.443 177 K N -0.104 120.324 120.400 0.047 0.000 2.057 177 K HA -0.075 4.246 4.320 0.002 0.000 0.206 177 K C 2.095 178.715 176.600 0.033 0.000 1.050 177 K CA 1.702 58.011 56.287 0.036 0.000 0.935 177 K CB -0.027 32.493 32.500 0.032 0.000 0.715 177 K HN 0.045 nan 8.250 nan 0.000 0.439 178 S N 0.286 116.010 115.700 0.040 0.000 2.383 178 S HA -0.083 4.388 4.470 0.002 0.000 0.227 178 S C 1.912 176.529 174.600 0.029 0.000 1.026 178 S CA 1.339 59.559 58.200 0.033 0.000 0.981 178 S CB -0.119 63.105 63.200 0.041 0.000 0.818 178 S HN 0.318 nan 8.310 nan 0.000 0.472 179 S N 1.472 117.197 115.700 0.041 0.000 2.356 179 S HA -0.122 4.349 4.470 0.002 0.000 0.223 179 S C 1.829 176.444 174.600 0.024 0.000 1.032 179 S CA 1.060 59.281 58.200 0.036 0.000 1.005 179 S CB -0.302 62.932 63.200 0.056 0.000 0.867 179 S HN 0.556 nan 8.310 nan 0.000 0.449 180 E N 0.424 120.641 120.200 0.027 0.000 2.110 180 E HA -0.100 4.251 4.350 0.002 0.000 0.193 180 E C 2.144 178.753 176.600 0.014 0.000 0.988 180 E CA 1.371 57.784 56.400 0.021 0.000 0.804 180 E CB -0.237 29.477 29.700 0.023 0.000 0.745 180 E HN 0.388 nan 8.360 nan 0.000 0.458 181 T N 1.435 115.996 114.554 0.012 0.000 2.708 181 T HA -0.137 4.214 4.350 0.002 0.000 0.266 181 T C 1.795 176.495 174.700 -0.001 0.000 1.037 181 T CA 0.837 62.941 62.100 0.006 0.000 1.146 181 T CB -0.173 68.698 68.868 0.005 0.000 0.865 181 T HN 0.029 nan 8.240 nan 0.000 0.435 182 L N 1.255 122.476 121.223 -0.004 0.000 2.072 182 L HA 0.160 4.501 4.340 0.002 0.000 0.205 182 L C 2.475 179.337 176.870 -0.014 0.000 1.079 182 L CA 1.624 56.456 54.840 -0.015 0.000 0.752 182 L CB -0.592 41.454 42.059 -0.022 0.000 0.906 182 L HN 0.059 nan 8.230 nan 0.000 0.436 183 R N -0.391 120.105 120.500 -0.008 0.000 2.091 183 R HA -0.259 4.082 4.340 0.002 0.000 0.238 183 R C 2.333 178.633 176.300 0.001 0.000 1.136 183 R CA 1.933 58.029 56.100 -0.006 0.000 0.959 183 R CB -0.174 30.127 30.300 0.003 0.000 0.856 183 R HN 0.243 nan 8.270 nan 0.000 0.437 184 K N 0.295 120.698 120.400 0.005 0.000 2.057 184 K HA -0.009 4.311 4.320 0.002 0.000 0.206 184 K C 1.800 178.408 176.600 0.013 0.000 1.050 184 K CA 1.585 57.877 56.287 0.008 0.000 0.935 184 K CB -0.326 32.178 32.500 0.008 0.000 0.715 184 K HN 0.277 nan 8.250 nan 0.000 0.439 185 A N 0.232 123.058 122.820 0.009 0.000 1.908 185 A HA -0.053 4.268 4.320 0.002 0.000 0.218 185 A C 2.430 180.044 177.584 0.050 0.000 1.181 185 A CA 1.971 54.017 52.037 0.015 0.000 0.627 185 A CB -1.490 17.505 19.000 -0.009 0.000 0.818 185 A HN 0.489 nan 8.150 nan 0.000 0.445 186 G N -0.982 107.841 108.800 0.038 0.000 2.446 186 G HA2 -0.312 3.649 3.960 0.002 0.000 0.217 186 G HA3 -0.312 3.649 3.960 0.002 0.000 0.217 186 G C 1.663 176.596 174.900 0.055 0.000 1.168 186 G CA 1.146 46.285 45.100 0.065 0.000 0.771 186 G HN 0.624 nan 8.290 nan 0.000 0.551 187 Q N -0.095 119.717 119.800 0.021 0.000 2.079 187 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 187 Q C 2.748 178.749 176.000 0.001 0.000 0.974 187 Q CA 1.520 57.324 55.803 0.002 0.000 0.840 187 Q CB -0.153 28.588 28.738 0.004 0.000 0.898 187 Q HN 0.337 nan 8.270 nan 0.000 0.430 188 V N 1.103 121.033 119.914 0.028 0.000 2.343 188 V HA -0.234 3.887 4.120 0.002 0.000 0.247 188 V C 2.125 178.261 176.094 0.069 0.000 1.051 188 V CA 1.807 64.126 62.300 0.033 0.000 1.036 188 V CB -0.855 30.990 31.823 0.036 0.000 0.654 188 V HN 0.440 nan 8.190 nan 0.000 0.451 189 F N 0.720 120.625 119.950 -0.075 0.000 2.095 189 F HA -0.181 4.348 4.527 0.002 0.000 0.298 189 F C 2.028 177.744 175.800 -0.140 0.000 1.104 189 F CA 1.570 59.512 58.000 -0.097 0.000 1.232 189 F CB -0.627 38.317 39.000 -0.092 0.000 0.987 189 F HN 0.048 nan 8.300 nan 0.000 0.475 190 L N -0.110 120.912 121.223 -0.335 0.000 2.046 190 L HA -0.196 4.145 4.340 0.002 0.000 0.208 190 L C 2.449 179.112 176.870 -0.345 0.000 1.077 190 L CA 1.710 56.273 54.840 -0.462 0.000 0.747 190 L CB -0.778 41.146 42.059 -0.226 0.000 0.896 190 L HN 0.181 nan 8.230 nan 0.000 0.432 191 E N 0.038 120.126 120.200 -0.187 0.000 2.051 191 E HA -0.221 4.130 4.350 0.002 0.000 0.192 191 E C 2.107 178.615 176.600 -0.153 0.000 0.991 191 E CA 1.253 57.569 56.400 -0.140 0.000 0.799 191 E CB 0.018 29.676 29.700 -0.071 0.000 0.748 191 E HN 0.503 nan 8.360 nan 0.000 0.449 192 E N 0.415 120.547 120.200 -0.115 0.000 2.106 192 E HA -0.170 4.181 4.350 0.002 0.000 0.192 192 E C 2.129 178.648 176.600 -0.135 0.000 0.984 192 E CA 0.489 56.847 56.400 -0.070 0.000 0.806 192 E CB -0.007 29.702 29.700 0.016 0.000 0.750 192 E HN 0.093 nan 8.360 nan 0.000 0.458 193 L N 0.726 121.764 121.223 -0.308 0.000 2.027 193 L HA -0.017 4.324 4.340 0.002 0.000 0.206 193 L C 2.217 178.674 176.870 -0.689 0.000 1.074 193 L CA 2.142 56.659 54.840 -0.538 0.000 0.745 193 L CB -0.833 40.687 42.059 -0.899 0.000 0.898 193 L HN 0.083 nan 8.230 nan 0.000 0.433 194 G N -0.829 107.539 108.800 -0.719 0.000 2.448 194 G HA2 -0.267 3.694 3.960 0.002 0.000 0.219 194 G HA3 -0.267 3.694 3.960 0.002 0.000 0.219 194 G C 1.331 176.102 174.900 -0.216 0.000 1.127 194 G CA 0.768 45.510 45.100 -0.598 0.000 0.766 194 G HN 0.468 nan 8.290 nan 0.000 0.552 195 N N -0.372 118.230 118.700 -0.164 0.000 2.336 195 N HA 0.021 4.761 4.740 0.002 0.000 0.189 195 N C 0.099 175.582 175.510 -0.045 0.000 1.113 195 N CA -0.082 52.921 53.050 -0.078 0.000 0.858 195 N CB -0.016 38.427 38.487 -0.073 0.000 0.970 195 N HN 0.334 nan 8.380 nan 0.000 0.471 196 H N 1.984 120.980 119.070 -0.123 0.000 2.582 196 H HA 0.033 4.590 4.556 0.002 0.000 0.345 196 H C 1.159 176.463 175.328 -0.039 0.000 1.104 196 H CA 0.343 56.341 56.048 -0.084 0.000 1.390 196 H CB 1.345 31.036 29.762 -0.119 0.000 1.461 196 H HN 0.116 nan 8.280 nan 0.000 0.551 197 K N 3.365 123.665 120.400 -0.167 0.000 2.103 197 K HA -0.129 4.192 4.320 0.002 0.000 0.207 197 K C 1.848 178.537 176.600 0.148 0.000 1.048 197 K CA 1.384 57.659 56.287 -0.020 0.000 0.930 197 K CB -0.116 32.327 32.500 -0.095 0.000 0.716 197 K HN 0.409 nan 8.250 nan 0.000 0.444 198 A N 1.151 124.204 122.820 0.387 0.000 1.883 198 A HA -0.134 4.187 4.320 0.002 0.000 0.217 198 A C 2.049 179.781 177.584 0.247 0.000 1.186 198 A CA 1.370 53.616 52.037 0.349 0.000 0.624 198 A CB -0.844 18.406 19.000 0.417 0.000 0.822 198 A HN 0.487 nan 8.150 nan 0.000 0.444 199 F N 0.653 120.494 119.950 -0.181 0.000 2.146 199 F HA -0.103 4.424 4.527 0.001 0.000 0.298 199 F C 2.201 177.915 175.800 -0.144 0.000 1.096 199 F CA 1.966 59.712 58.000 -0.423 0.000 1.275 199 F CB -0.093 38.469 39.000 -0.730 0.000 1.008 199 F HN 0.104 nan 8.300 nan 0.000 0.480 200 K N 0.145 120.544 120.400 -0.002 0.000 2.097 200 K HA -0.184 4.137 4.320 0.002 0.000 0.206 200 K C 2.013 178.573 176.600 -0.067 0.000 1.049 200 K CA 1.429 57.690 56.287 -0.044 0.000 0.933 200 K CB -0.217 32.287 32.500 0.007 0.000 0.717 200 K HN 0.294 nan 8.250 nan 0.000 0.442 201 K N 0.655 121.048 120.400 -0.011 0.000 2.211 201 K HA -0.092 4.228 4.320 0.002 0.000 0.203 201 K C 1.251 177.846 176.600 -0.008 0.000 1.050 201 K CA 0.816 57.109 56.287 0.010 0.000 0.945 201 K CB 0.194 32.730 32.500 0.060 0.000 0.732 201 K HN 0.094 nan 8.250 nan 0.000 0.451 202 E N 0.629 120.805 120.200 -0.040 0.000 2.465 202 E HA 0.057 4.408 4.350 0.002 0.000 0.195 202 E C 1.477 177.989 176.600 -0.147 0.000 1.028 202 E CA -0.009 56.371 56.400 -0.033 0.000 0.899 202 E CB 0.273 30.056 29.700 0.139 0.000 1.032 202 E HN 0.272 nan 8.360 nan 0.000 0.468 203 L N 0.118 121.213 121.223 -0.213 0.000 2.127 203 L HA -0.169 4.172 4.340 0.002 0.000 0.211 203 L C 2.293 179.136 176.870 -0.045 0.000 1.089 203 L CA 1.361 56.074 54.840 -0.210 0.000 0.757 203 L CB -0.101 41.871 42.059 -0.146 0.000 0.899 203 L HN 0.018 nan 8.230 nan 0.000 0.434 204 R N -0.998 119.488 120.500 -0.023 0.000 2.275 204 R HA -0.083 4.258 4.340 0.002 0.000 0.199 204 R C 1.854 178.166 176.300 0.019 0.000 0.989 204 R CA 0.370 56.474 56.100 0.006 0.000 1.016 204 R CB 0.040 30.340 30.300 -0.000 0.000 0.918 204 R HN 0.268 nan 8.270 nan 0.000 0.473 205 Q N -1.151 118.667 119.800 0.030 0.000 2.425 205 Q HA 0.046 4.387 4.340 0.002 0.000 0.204 205 Q C 0.813 176.871 176.000 0.096 0.000 0.933 205 Q CA 0.747 56.578 55.803 0.048 0.000 0.939 205 Q CB 0.129 28.895 28.738 0.046 0.000 1.044 205 Q HN 0.244 nan 8.270 nan 0.000 0.513 206 F N -0.444 119.466 119.950 -0.067 0.000 2.399 206 F HA 0.146 4.674 4.527 0.001 0.000 0.282 206 F C 0.264 176.035 175.800 -0.048 0.000 1.027 206 F CA 0.084 58.050 58.000 -0.057 0.000 1.333 206 F CB 0.860 39.759 39.000 -0.169 0.000 1.132 206 F HN -0.169 nan 8.300 nan 0.000 0.590 207 V N 0.216 120.185 119.914 0.091 0.000 2.385 207 V HA 0.521 4.642 4.120 0.002 0.000 0.277 207 V C -2.733 173.384 176.094 0.039 0.000 1.012 207 V CA -1.860 60.466 62.300 0.044 0.000 0.832 207 V CB 0.034 31.928 31.823 0.118 0.000 1.028 207 V HN -0.014 nan 8.190 nan 0.000 0.436 215 K N 1.943 122.346 120.400 0.005 0.000 2.412 215 K HA 0.416 4.737 4.320 0.002 0.000 0.281 215 K C 0.318 176.925 176.600 0.012 0.000 1.027 215 K CA -0.288 56.003 56.287 0.008 0.000 0.989 215 K CB 1.151 33.649 32.500 -0.003 0.000 0.935 215 K HN 0.543 nan 8.250 nan 0.000 0.475 216 M N 2.936 122.548 119.600 0.022 0.000 2.180 216 M HA 0.166 4.647 4.480 0.002 0.000 0.350 216 M C -1.035 175.246 176.300 -0.032 0.000 1.125 216 M CA -0.452 54.859 55.300 0.018 0.000 1.031 216 M CB 1.392 34.017 32.600 0.042 0.000 1.623 216 M HN 0.741 nan 8.290 nan 0.000 0.451 217 D N 5.081 125.472 120.400 -0.014 0.000 2.393 217 D HA 0.166 4.807 4.640 0.002 0.000 0.232 217 D C 0.579 176.869 176.300 -0.017 0.000 1.192 217 D CA 0.026 54.008 54.000 -0.031 0.000 0.882 217 D CB 0.513 41.311 40.800 -0.004 0.000 1.038 217 D HN 0.846 nan 8.370 nan 0.000 0.499 218 L N 3.267 124.437 121.223 -0.088 0.000 2.291 218 L HA -0.094 4.246 4.340 0.002 0.000 0.214 218 L C 2.289 179.240 176.870 0.136 0.000 1.120 218 L CA 0.217 55.036 54.840 -0.035 0.000 0.799 218 L CB 0.007 41.950 42.059 -0.192 0.000 0.925 218 L HN 0.326 nan 8.230 nan 0.000 0.446 219 V N -0.556 119.397 119.914 0.066 0.000 2.343 219 V HA -0.274 3.846 4.120 0.002 0.000 0.247 219 V C 2.515 178.672 176.094 0.105 0.000 1.051 219 V CA 2.321 64.678 62.300 0.095 0.000 1.036 219 V CB -0.716 31.127 31.823 0.033 0.000 0.654 219 V HN 0.453 nan 8.190 nan 0.000 0.451 220 T N -1.086 113.510 114.554 0.069 0.000 2.777 220 T HA -0.197 4.154 4.350 0.002 0.000 0.266 220 T C 1.749 176.474 174.700 0.043 0.000 1.040 220 T CA 1.809 63.940 62.100 0.052 0.000 1.141 220 T CB -0.354 68.537 68.868 0.038 0.000 0.868 220 T HN 0.565 nan 8.240 nan 0.000 0.444 221 Y N 1.251 121.496 120.300 -0.091 0.000 2.128 221 Y HA -0.081 4.469 4.550 0.001 0.000 0.284 221 Y C 0.569 176.300 175.900 -0.282 0.000 1.154 221 Y CA 1.060 59.029 58.100 -0.218 0.000 1.149 221 Y CB -0.382 37.871 38.460 -0.344 0.000 0.976 221 Y HN 0.133 nan 8.280 nan 0.000 0.505 222 F N 0.800 120.822 119.950 0.120 0.000 2.669 222 F HA 0.278 4.806 4.527 0.002 0.000 0.353 222 F C 1.559 177.349 175.800 -0.017 0.000 1.192 222 F CA -0.087 57.931 58.000 0.031 0.000 1.317 222 F CB -0.154 38.903 39.000 0.095 0.000 1.652 222 F HN 0.074 nan 8.300 nan 0.000 0.608 223 G N 0.483 109.303 108.800 0.033 0.000 2.484 223 G HA2 -0.117 3.844 3.960 0.002 0.000 0.218 223 G HA3 -0.117 3.844 3.960 0.002 0.000 0.218 223 G C 0.781 175.702 174.900 0.036 0.000 1.130 223 G CA -0.079 45.033 45.100 0.020 0.000 0.784 223 G HN 0.246 nan 8.290 nan 0.000 0.543 224 K N 1.609 122.037 120.400 0.047 0.000 2.268 224 K HA 0.362 4.683 4.320 0.002 0.000 0.276 224 K C -0.247 176.391 176.600 0.062 0.000 1.080 224 K CA -0.236 56.080 56.287 0.048 0.000 0.910 224 K CB 0.871 33.395 32.500 0.040 0.000 1.163 224 K HN 0.337 nan 8.250 nan 0.000 0.465 225 R N 1.924 122.455 120.500 0.052 0.000 2.807 225 R HA 0.490 4.831 4.340 0.002 0.000 0.276 225 R C -2.893 173.430 176.300 0.039 0.000 0.979 225 R CA -2.398 53.726 56.100 0.041 0.000 0.928 225 R CB 0.129 30.453 30.300 0.040 0.000 1.191 225 R HN 0.192 nan 8.270 nan 0.000 0.471 226 P HA 0.053 nan 4.420 nan 0.000 0.263 226 P C -1.757 175.572 177.300 0.047 0.000 1.195 226 P CA -0.878 62.248 63.100 0.043 0.000 0.762 226 P CB 0.382 32.095 31.700 0.022 0.000 0.799 227 P HA -0.029 nan 4.420 nan 0.000 0.222 227 P C 0.732 178.065 177.300 0.055 0.000 1.153 227 P CA 1.261 64.395 63.100 0.055 0.000 0.798 227 P CB 0.371 32.108 31.700 0.061 0.000 0.796 228 G N -0.542 108.298 108.800 0.067 0.000 2.861 228 G HA2 0.172 4.133 3.960 0.002 0.000 0.160 228 G HA3 0.172 4.133 3.960 0.002 0.000 0.160 228 G C -0.687 174.262 174.900 0.082 0.000 1.570 228 G CA -0.091 45.050 45.100 0.069 0.000 0.925 228 G HN -0.013 nan 8.290 nan 0.000 0.754 229 V N 2.815 122.797 119.914 0.114 0.000 2.521 229 V HA 0.344 4.465 4.120 0.002 0.000 0.286 229 V C 0.300 176.491 176.094 0.161 0.000 1.034 229 V CA 0.106 62.497 62.300 0.152 0.000 1.045 229 V CB 0.765 32.714 31.823 0.210 0.000 0.974 229 V HN 0.290 nan 8.190 nan 0.000 0.480 230 L N 6.009 127.296 121.223 0.107 0.000 2.416 230 L HA 0.679 5.020 4.340 0.002 0.000 0.262 230 L C 0.153 177.029 176.870 0.009 0.000 1.093 230 L CA -0.555 54.298 54.840 0.021 0.000 0.801 230 L CB 1.169 43.206 42.059 -0.036 0.000 1.191 230 L HN 0.816 nan 8.230 nan 0.000 0.459 231 H N -0.443 118.510 119.070 -0.195 0.000 3.008 231 H HA 0.320 4.876 4.556 0.001 0.000 0.354 231 H C -1.681 173.474 175.328 -0.288 0.000 1.252 231 H CA -0.937 54.863 56.048 -0.414 0.000 1.117 231 H CB 1.663 30.819 29.762 -1.011 0.000 1.857 231 H HN 0.639 nan 8.280 nan 0.000 0.547 232 C N 2.993 122.243 119.300 -0.083 0.000 2.335 232 C HA 0.417 4.878 4.460 0.002 0.000 0.318 232 C C 0.084 175.161 174.990 0.144 0.000 1.150 232 C CA 0.050 59.074 59.018 0.010 0.000 1.466 232 C CB -0.665 27.186 27.740 0.187 0.000 2.024 232 C HN 0.812 nan 8.230 nan 0.000 0.429 233 T N 4.881 119.458 114.554 0.038 0.000 2.930 233 T HA 0.247 4.598 4.350 0.002 0.000 0.306 233 T C 1.404 176.160 174.700 0.093 0.000 1.045 233 T CA 0.663 62.764 62.100 0.001 0.000 1.134 233 T CB 1.282 70.026 68.868 -0.207 0.000 0.961 233 T HN 0.901 nan 8.240 nan 0.000 0.545 234 T N 0.702 115.257 114.554 0.002 0.000 3.246 234 T HA 0.239 4.590 4.350 0.002 0.000 0.231 234 T C 0.522 174.960 174.700 -0.436 0.000 0.986 234 T CA -0.027 61.964 62.100 -0.182 0.000 1.340 234 T CB -0.036 68.819 68.868 -0.022 0.000 1.063 234 T HN 0.344 nan 8.240 nan 0.000 0.427 235 K N 1.060 121.240 120.400 -0.368 0.000 2.307 235 K HA 0.487 4.808 4.320 0.002 0.000 0.263 235 K C -1.526 175.009 176.600 -0.109 0.000 0.973 235 K CA -1.310 54.685 56.287 -0.487 0.000 0.846 235 K CB 0.499 32.266 32.500 -1.223 0.000 1.100 235 K HN 0.297 nan 8.250 nan 0.000 0.438 236 F N 5.033 124.863 119.950 -0.200 0.000 2.472 236 F HA 0.172 4.700 4.527 0.001 0.000 0.364 236 F C 0.385 176.124 175.800 -0.101 0.000 1.090 236 F CA -0.168 57.772 58.000 -0.099 0.000 1.188 236 F CB 0.404 39.340 39.000 -0.107 0.000 1.105 236 F HN 0.672 nan 8.300 nan 0.000 0.536 237 C N 3.093 121.947 119.300 -0.743 0.000 2.689 237 C HA 0.130 4.591 4.460 0.002 0.000 0.336 237 C C 0.606 175.167 174.990 -0.715 0.000 1.304 237 C CA 0.292 58.983 59.018 -0.546 0.000 1.860 237 C CB -0.717 26.800 27.740 -0.371 0.000 2.405 237 C HN 0.947 nan 8.230 nan 0.000 0.557 238 D N 0.054 119.722 120.400 -1.221 0.000 2.689 238 D HA -0.220 4.421 4.640 0.002 0.000 0.237 238 D C -0.205 175.845 176.300 -0.417 0.000 1.148 238 D CA 0.649 54.137 54.000 -0.853 0.000 0.656 238 D CB -1.397 39.134 40.800 -0.449 0.000 1.050 238 D HN 0.662 nan 8.370 nan 0.000 0.426 239 Y N -2.585 117.536 120.300 -0.298 0.000 4.079 239 Y HA -0.231 4.320 4.550 0.002 0.000 0.223 239 Y C 1.868 177.696 175.900 -0.120 0.000 1.155 239 Y CA 1.551 59.539 58.100 -0.188 0.000 1.805 239 Y CB -1.720 36.665 38.460 -0.124 0.000 1.571 239 Y HN 0.624 nan 8.280 nan 0.000 0.654 240 G N -1.564 107.205 108.800 -0.053 0.000 2.195 240 G HA2 -0.302 3.659 3.960 0.002 0.000 0.224 240 G HA3 -0.302 3.659 3.960 0.002 0.000 0.224 240 G C 1.089 175.983 174.900 -0.010 0.000 0.990 240 G CA 0.219 45.313 45.100 -0.011 0.000 0.639 240 G HN 0.454 nan 8.290 nan 0.000 0.514 241 K N 0.495 120.883 120.400 -0.020 0.000 2.305 241 K HA 0.482 4.803 4.320 0.002 0.000 0.199 241 K C 1.471 178.070 176.600 -0.001 0.000 1.047 241 K CA 0.659 56.948 56.287 0.004 0.000 0.976 241 K CB 0.296 32.815 32.500 0.032 0.000 0.765 241 K HN 0.584 nan 8.250 nan 0.000 0.474 242 A N 3.334 126.126 122.820 -0.047 0.000 2.454 242 A HA 0.227 4.548 4.320 0.002 0.000 0.260 242 A C -2.374 175.211 177.584 0.001 0.000 1.106 242 A CA -1.368 50.665 52.037 -0.007 0.000 0.780 242 A CB -0.182 18.790 19.000 -0.047 0.000 1.044 242 A HN -0.049 nan 8.150 nan 0.000 0.498 243 P HA 0.180 nan 4.420 nan 0.000 0.261 243 P C 1.102 178.411 177.300 0.014 0.000 1.173 243 P CA 1.976 65.087 63.100 0.018 0.000 0.760 243 P CB 0.518 32.231 31.700 0.021 0.000 0.783 244 G N 2.656 111.471 108.800 0.024 0.000 2.179 244 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 244 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 244 G C 1.159 176.099 174.900 0.067 0.000 0.977 244 G CA 0.476 45.600 45.100 0.040 0.000 0.641 244 G HN 0.673 nan 8.290 nan 0.000 0.533 245 A N 0.129 122.977 122.820 0.047 0.000 1.858 245 A HA 0.116 4.437 4.320 0.002 0.000 0.216 245 A C 2.008 179.682 177.584 0.150 0.000 1.190 245 A CA 2.421 54.505 52.037 0.079 0.000 0.617 245 A CB -0.416 18.584 19.000 0.001 0.000 0.827 245 A HN 0.703 nan 8.150 nan 0.000 0.443 246 E N -0.235 120.022 120.200 0.094 0.000 2.058 246 E HA -0.209 4.142 4.350 0.002 0.000 0.194 246 E C 1.943 178.591 176.600 0.079 0.000 0.997 246 E CA 1.716 58.168 56.400 0.087 0.000 0.801 246 E CB -0.221 29.510 29.700 0.053 0.000 0.746 246 E HN 0.601 nan 8.360 nan 0.000 0.450 247 E N -0.969 119.274 120.200 0.073 0.000 2.077 247 E HA -0.211 4.140 4.350 0.002 0.000 0.193 247 E C 1.890 178.519 176.600 0.048 0.000 0.989 247 E CA 1.358 57.788 56.400 0.051 0.000 0.800 247 E CB -0.530 29.201 29.700 0.051 0.000 0.746 247 E HN 0.464 nan 8.360 nan 0.000 0.452 248 Y N 0.231 120.514 120.300 -0.029 0.000 2.128 248 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 248 Y C 2.070 177.893 175.900 -0.130 0.000 1.154 248 Y CA 2.053 60.109 58.100 -0.073 0.000 1.149 248 Y CB -0.646 37.778 38.460 -0.060 0.000 0.976 248 Y HN 0.119 nan 8.280 nan 0.000 0.505 249 A N -0.016 122.821 122.820 0.028 0.000 2.019 249 A HA -0.212 4.109 4.320 0.002 0.000 0.219 249 A C 2.149 179.662 177.584 -0.118 0.000 1.164 249 A CA 1.687 53.691 52.037 -0.055 0.000 0.644 249 A CB -0.690 18.451 19.000 0.234 0.000 0.805 249 A HN 0.618 nan 8.150 nan 0.000 0.449 250 Q N 0.357 120.107 119.800 -0.083 0.000 2.424 250 Q HA 0.002 4.343 4.340 0.002 0.000 0.204 250 Q C 0.173 176.110 176.000 -0.105 0.000 0.933 250 Q CA 0.187 55.949 55.803 -0.068 0.000 0.929 250 Q CB -0.133 28.588 28.738 -0.029 0.000 1.037 250 Q HN 0.761 nan 8.270 nan 0.000 0.511 251 Q N 1.510 121.204 119.800 -0.177 0.000 2.330 251 Q HA -0.051 4.289 4.340 0.002 0.000 0.279 251 Q C 0.202 176.116 176.000 -0.143 0.000 1.024 251 Q CA 0.035 55.733 55.803 -0.175 0.000 0.900 251 Q CB 0.730 29.304 28.738 -0.273 0.000 1.221 251 Q HN 0.160 nan 8.270 nan 0.000 0.396 252 D N 1.497 121.841 120.400 -0.093 0.000 2.123 252 D HA -0.166 4.475 4.640 0.002 0.000 0.196 252 D C 1.606 177.865 176.300 -0.068 0.000 0.992 252 D CA 0.901 54.863 54.000 -0.063 0.000 0.833 252 D CB -0.032 40.744 40.800 -0.040 0.000 0.954 252 D HN 0.383 nan 8.370 nan 0.000 0.455 253 V N 0.604 120.463 119.914 -0.092 0.000 2.407 253 V HA -0.189 3.932 4.120 0.002 0.000 0.248 253 V C 2.268 178.282 176.094 -0.134 0.000 1.055 253 V CA 1.292 63.539 62.300 -0.089 0.000 1.049 253 V CB -0.271 31.498 31.823 -0.090 0.000 0.662 253 V HN 0.178 nan 8.190 nan 0.000 0.455 254 L N -0.213 120.877 121.223 -0.222 0.000 2.056 254 L HA -0.096 4.245 4.340 0.002 0.000 0.207 254 L C 2.645 179.502 176.870 -0.023 0.000 1.078 254 L CA 1.719 56.414 54.840 -0.242 0.000 0.749 254 L CB -0.531 41.280 42.059 -0.414 0.000 0.901 254 L HN 0.177 nan 8.230 nan 0.000 0.433 255 K N 0.112 120.493 120.400 -0.033 0.000 2.097 255 K HA -0.178 4.143 4.320 0.002 0.000 0.206 255 K C 2.059 178.711 176.600 0.087 0.000 1.049 255 K CA 1.243 57.549 56.287 0.031 0.000 0.933 255 K CB -0.241 32.253 32.500 -0.010 0.000 0.717 255 K HN 0.189 nan 8.250 nan 0.000 0.442 256 K N 0.427 120.859 120.400 0.053 0.000 2.288 256 K HA 0.067 4.388 4.320 0.002 0.000 0.201 256 K C 1.852 178.523 176.600 0.118 0.000 1.048 256 K CA 0.753 57.082 56.287 0.069 0.000 0.956 256 K CB 0.072 32.593 32.500 0.035 0.000 0.746 256 K HN -0.043 nan 8.250 nan 0.000 0.461 257 S N -0.830 114.957 115.700 0.146 0.000 2.503 257 S HA 0.090 4.561 4.470 0.002 0.000 0.215 257 S C -0.069 174.770 174.600 0.398 0.000 1.003 257 S CA -0.440 57.910 58.200 0.250 0.000 0.910 257 S CB -0.122 63.137 63.200 0.098 0.000 0.790 257 S HN 0.260 nan 8.310 nan 0.000 0.514 258 Y N 2.924 123.392 120.300 0.279 0.000 2.526 258 Y HA 0.106 4.657 4.550 0.001 0.000 0.330 258 Y C 1.019 177.101 175.900 0.304 0.000 1.156 258 Y CA 0.303 58.632 58.100 0.382 0.000 1.419 258 Y CB 0.023 38.648 38.460 0.275 0.000 1.250 258 Y HN 0.202 nan 8.280 nan 0.000 0.540 259 S N 1.513 117.209 115.700 -0.006 0.000 2.929 259 S HA -0.194 4.277 4.470 0.002 0.000 0.271 259 S C -0.141 174.565 174.600 0.177 0.000 1.295 259 S CA 0.841 59.081 58.200 0.068 0.000 1.277 259 S CB -1.078 62.211 63.200 0.147 0.000 1.557 259 S HN 0.575 nan 8.310 nan 0.000 0.666 260 K N 1.433 121.999 120.400 0.277 0.000 2.118 260 K HA 0.712 5.033 4.320 0.002 0.000 0.264 260 K C 0.324 177.101 176.600 0.296 0.000 1.000 260 K CA 0.145 56.556 56.287 0.207 0.000 0.929 260 K CB 0.958 33.523 32.500 0.108 0.000 1.021 260 K HN 0.319 nan 8.250 nan 0.000 0.463 261 A N 2.757 125.645 122.820 0.114 0.000 2.331 261 A HA 0.637 4.958 4.320 0.002 0.000 0.283 261 A C -0.802 176.780 177.584 -0.004 0.000 1.142 261 A CA -0.278 51.859 52.037 0.167 0.000 0.812 261 A CB -0.024 19.029 19.000 0.088 0.000 1.074 261 A HN 0.555 nan 8.150 nan 0.000 0.497 262 F N -0.195 119.837 119.950 0.137 0.000 2.611 262 F HA 0.531 5.058 4.527 0.000 0.000 0.324 262 F C 0.505 176.278 175.800 -0.045 0.000 1.061 262 F CA -0.411 57.608 58.000 0.032 0.000 0.954 262 F CB 2.772 41.754 39.000 -0.030 0.000 1.301 262 F HN 0.397 nan 8.300 nan 0.000 0.482 263 T N 3.571 118.177 114.554 0.087 0.000 2.809 263 T HA 0.531 4.882 4.350 0.002 0.000 0.296 263 T C -0.490 174.164 174.700 -0.078 0.000 1.015 263 T CA -0.496 61.604 62.100 0.001 0.000 0.954 263 T CB 0.320 69.182 68.868 -0.011 0.000 0.950 263 T HN 0.242 nan 8.240 nan 0.000 0.450 264 L N 2.775 123.920 121.223 -0.131 0.000 2.325 264 L HA 0.523 4.864 4.340 0.002 0.000 0.279 264 L C 0.537 177.328 176.870 -0.131 0.000 1.054 264 L CA -0.806 53.908 54.840 -0.210 0.000 0.804 264 L CB 1.304 43.198 42.059 -0.275 0.000 1.200 264 L HN 0.489 nan 8.230 nan 0.000 0.436 265 T N 3.595 118.068 114.554 -0.135 0.000 2.767 265 T HA 0.547 4.898 4.350 0.002 0.000 0.284 265 T C -0.088 174.557 174.700 -0.090 0.000 0.973 265 T CA -0.226 61.816 62.100 -0.096 0.000 0.996 265 T CB 0.893 69.707 68.868 -0.090 0.000 0.927 265 T HN 0.259 nan 8.240 nan 0.000 0.456 266 I N 2.973 123.502 120.570 -0.068 0.000 2.354 266 I HA 0.240 4.411 4.170 0.002 0.000 0.292 266 I C 1.166 177.253 176.117 -0.051 0.000 0.989 266 I CA -0.355 60.912 61.300 -0.054 0.000 1.188 266 I CB 1.819 39.790 38.000 -0.048 0.000 1.342 266 I HN 0.736 nan 8.210 nan 0.000 0.457 267 S N 4.048 119.721 115.700 -0.045 0.000 2.512 267 S HA 0.599 5.070 4.470 0.002 0.000 0.216 267 S C 0.367 174.940 174.600 -0.045 0.000 1.006 267 S CA -0.031 58.140 58.200 -0.047 0.000 0.915 267 S CB 0.631 63.800 63.200 -0.053 0.000 0.824 267 S HN 0.704 nan 8.310 nan 0.000 0.497 268 A N 0.589 123.391 122.820 -0.030 0.000 2.605 268 A HA 0.699 5.019 4.320 0.002 0.000 0.294 268 A C -1.559 176.018 177.584 -0.012 0.000 1.062 268 A CA -0.868 51.150 52.037 -0.031 0.000 0.682 268 A CB 0.712 19.712 19.000 0.000 0.000 1.278 268 A HN 0.314 nan 8.150 nan 0.000 0.410 269 L N 0.893 122.045 121.223 -0.118 0.000 2.330 269 L HA 0.907 5.248 4.340 0.002 0.000 0.271 269 L C -0.643 176.272 176.870 0.075 0.000 1.013 269 L CA -0.769 53.987 54.840 -0.140 0.000 0.816 269 L CB 1.721 43.532 42.059 -0.413 0.000 1.287 269 L HN 0.852 nan 8.230 nan 0.000 0.435 270 F N -0.250 119.802 119.950 0.170 0.000 2.613 270 F HA 0.857 5.385 4.527 0.001 0.000 0.310 270 F C -1.332 174.663 175.800 0.324 0.000 1.085 270 F CA -1.090 57.079 58.000 0.282 0.000 0.945 270 F CB 1.496 40.579 39.000 0.138 0.000 1.298 270 F HN 0.027 nan 8.300 nan 0.000 0.455 271 V N 1.455 121.698 119.914 0.549 0.000 2.709 271 V HA 0.770 4.891 4.120 0.002 0.000 0.308 271 V C -0.385 176.084 176.094 0.625 0.000 1.062 271 V CA 0.040 62.587 62.300 0.411 0.000 0.901 271 V CB 2.176 34.164 31.823 0.274 0.000 1.003 271 V HN 1.215 nan 8.190 nan 0.000 0.425 272 T N 2.011 116.929 114.554 0.606 0.000 2.864 272 T HA 0.549 4.900 4.350 0.002 0.000 0.289 272 T C -2.508 172.536 174.700 0.573 0.000 1.082 272 T CA -2.086 60.345 62.100 0.552 0.000 1.009 272 T CB 2.278 71.355 68.868 0.348 0.000 1.234 272 T HN 0.328 nan 8.240 nan 0.000 0.526 273 P HA 0.088 nan 4.420 nan 0.000 0.228 273 P C 0.855 178.254 177.300 0.164 0.000 1.151 273 P CA 0.857 63.792 63.100 -0.274 0.000 0.770 273 P CB 0.102 31.569 31.700 -0.389 0.000 0.786 274 K N -1.482 119.087 120.400 0.282 0.000 2.287 274 K HA 0.129 4.450 4.320 0.002 0.000 0.199 274 K C 0.923 177.771 176.600 0.413 0.000 1.061 274 K CA 1.022 57.468 56.287 0.264 0.000 0.976 274 K CB 0.319 32.907 32.500 0.146 0.000 0.898 274 K HN 0.216 nan 8.250 nan 0.000 0.492 275 T N -2.026 112.788 114.554 0.434 0.000 2.843 275 T HA 0.329 4.680 4.350 0.002 0.000 0.302 275 T C -0.870 173.722 174.700 -0.180 0.000 1.232 275 T CA -0.715 61.492 62.100 0.179 0.000 1.009 275 T CB 2.376 71.308 68.868 0.107 0.000 1.254 275 T HN -0.100 nan 8.240 nan 0.000 0.504 276 T N -0.555 113.641 114.554 -0.596 0.000 2.912 276 T HA 0.816 5.167 4.350 0.002 0.000 0.299 276 T C -0.189 174.102 174.700 -0.682 0.000 1.052 276 T CA 0.365 62.019 62.100 -0.745 0.000 0.996 276 T CB 1.035 69.264 68.868 -1.066 0.000 1.070 276 T HN 1.507 nan 8.240 nan 0.000 0.465 277 G N 1.366 109.528 108.800 -1.062 0.000 2.554 277 G HA2 0.715 4.676 3.960 0.002 0.000 0.306 277 G HA3 0.715 4.676 3.960 0.002 0.000 0.306 277 G C -1.574 172.893 174.900 -0.721 0.000 1.320 277 G CA -0.154 44.488 45.100 -0.764 0.000 0.800 277 G HN 1.019 nan 8.290 nan 0.000 0.481 278 A N -0.106 122.576 122.820 -0.230 0.000 2.342 278 A HA 0.804 5.125 4.320 0.002 0.000 0.323 278 A C 0.113 177.822 177.584 0.209 0.000 1.125 278 A CA -0.596 51.429 52.037 -0.020 0.000 0.785 278 A CB 1.238 20.212 19.000 -0.042 0.000 1.221 278 A HN 0.720 nan 8.150 nan 0.000 0.463 279 R N 2.481 123.129 120.500 0.247 0.000 2.267 279 R HA 0.450 4.791 4.340 0.002 0.000 0.319 279 R C -1.208 175.121 176.300 0.049 0.000 1.067 279 R CA -0.110 56.098 56.100 0.181 0.000 0.936 279 R CB 0.410 30.776 30.300 0.110 0.000 1.006 279 R HN 0.476 nan 8.270 nan 0.000 0.452 280 V N 4.888 124.812 119.914 0.016 0.000 2.439 280 V HA 0.189 4.310 4.120 0.002 0.000 0.282 280 V C -0.046 175.975 176.094 -0.122 0.000 1.039 280 V CA -0.396 61.863 62.300 -0.068 0.000 0.913 280 V CB 1.606 33.376 31.823 -0.089 0.000 0.983 280 V HN 0.786 nan 8.190 nan 0.000 0.460 281 E N 5.223 125.341 120.200 -0.136 0.000 2.101 281 E HA 0.402 4.753 4.350 0.002 0.000 0.260 281 E C -0.957 175.534 176.600 -0.181 0.000 0.897 281 E CA -0.404 55.904 56.400 -0.152 0.000 0.744 281 E CB 1.617 31.249 29.700 -0.112 0.000 1.140 281 E HN 0.531 nan 8.360 nan 0.000 0.419 282 L N 2.248 123.332 121.223 -0.231 0.000 2.417 282 L HA 0.131 4.472 4.340 0.002 0.000 0.268 282 L C 1.079 177.858 176.870 -0.150 0.000 1.158 282 L CA -0.244 54.455 54.840 -0.235 0.000 0.819 282 L CB 0.638 42.534 42.059 -0.271 0.000 1.112 282 L HN 0.489 nan 8.230 nan 0.000 0.458 283 S N 0.585 116.215 115.700 -0.116 0.000 2.624 283 S HA 0.057 4.528 4.470 0.002 0.000 0.263 283 S C 0.872 175.460 174.600 -0.021 0.000 1.287 283 S CA -0.547 57.619 58.200 -0.057 0.000 0.990 283 S CB 1.305 64.485 63.200 -0.032 0.000 0.950 283 S HN 0.760 nan 8.310 nan 0.000 0.561 284 E N 0.186 120.384 120.200 -0.004 0.000 2.085 284 E HA -0.270 4.081 4.350 0.002 0.000 0.194 284 E C 2.038 178.669 176.600 0.051 0.000 0.994 284 E CA 1.469 57.879 56.400 0.018 0.000 0.801 284 E CB -0.224 29.484 29.700 0.014 0.000 0.743 284 E HN 0.838 nan 8.360 nan 0.000 0.453 285 Q N 0.124 119.962 119.800 0.063 0.000 2.050 285 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 285 Q C 2.173 178.272 176.000 0.166 0.000 0.980 285 Q CA 1.734 57.601 55.803 0.106 0.000 0.840 285 Q CB 0.027 28.833 28.738 0.112 0.000 0.898 285 Q HN 0.357 nan 8.270 nan 0.000 0.424 286 Q N 0.014 119.912 119.800 0.162 0.000 2.170 286 Q HA -0.099 4.242 4.340 0.002 0.000 0.203 286 Q C 2.058 178.225 176.000 0.279 0.000 0.976 286 Q CA 0.961 56.892 55.803 0.213 0.000 0.858 286 Q CB 0.015 28.728 28.738 -0.041 0.000 0.907 286 Q HN 0.406 nan 8.270 nan 0.000 0.433 287 L N 0.502 121.827 121.223 0.170 0.000 2.362 287 L HA -0.196 4.145 4.340 0.002 0.000 0.219 287 L C 2.031 179.043 176.870 0.236 0.000 1.134 287 L CA 0.786 55.748 54.840 0.204 0.000 0.807 287 L CB -0.205 41.909 42.059 0.091 0.000 0.927 287 L HN 0.304 nan 8.230 nan 0.000 0.447 288 Q N -0.177 119.725 119.800 0.169 0.000 2.291 288 Q HA -0.139 4.202 4.340 0.002 0.000 0.206 288 Q C 1.805 177.861 176.000 0.093 0.000 0.976 288 Q CA 1.040 56.912 55.803 0.114 0.000 0.875 288 Q CB 0.029 28.810 28.738 0.070 0.000 0.927 288 Q HN 0.563 nan 8.270 nan 0.000 0.450 289 L N -0.832 120.472 121.223 0.136 0.000 2.607 289 L HA 0.147 4.488 4.340 0.002 0.000 0.228 289 L C 0.439 177.511 176.870 0.337 0.000 1.123 289 L CA -0.436 54.437 54.840 0.056 0.000 0.890 289 L CB 0.092 41.993 42.059 -0.262 0.000 1.103 289 L HN 0.298 nan 8.230 nan 0.000 0.468 290 W N 4.404 125.807 121.300 0.172 0.000 2.322 290 W HA 0.257 4.917 4.660 -0.000 0.000 0.307 290 W C -2.185 174.434 176.519 0.167 0.000 1.220 290 W CA -1.694 55.755 57.345 0.173 0.000 1.210 290 W CB 1.397 30.949 29.460 0.153 0.000 1.223 290 W HN -0.140 nan 8.180 nan 0.000 0.511 291 P HA 0.115 nan 4.420 nan 0.000 0.276 291 P C -0.501 176.692 177.300 -0.179 0.000 1.252 291 P CA -0.138 62.817 63.100 -0.241 0.000 0.802 291 P CB 1.245 32.669 31.700 -0.460 0.000 1.035 292 S N 0.103 115.778 115.700 -0.043 0.000 2.603 292 S HA 0.109 4.580 4.470 0.002 0.000 0.268 292 S C 0.211 174.793 174.600 -0.029 0.000 1.317 292 S CA -0.248 57.956 58.200 0.006 0.000 1.012 292 S CB -0.295 62.924 63.200 0.031 0.000 0.926 292 S HN 0.592 nan 8.310 nan 0.000 0.539 293 D N -0.552 119.856 120.400 0.013 0.000 2.870 293 D HA -0.129 4.512 4.640 0.002 0.000 0.228 293 D C 0.571 176.866 176.300 -0.009 0.000 1.147 293 D CA 0.967 54.972 54.000 0.008 0.000 0.757 293 D CB -1.679 39.121 40.800 0.001 0.000 1.091 293 D HN 0.486 nan 8.370 nan 0.000 0.429 294 V N -3.933 115.980 119.914 -0.002 0.000 3.604 294 V HA 0.151 4.272 4.120 0.002 0.000 0.277 294 V C 0.962 177.123 176.094 0.111 0.000 1.399 294 V CA 0.325 62.627 62.300 0.004 0.000 1.034 294 V CB 0.786 32.531 31.823 -0.130 0.000 0.824 294 V HN -0.116 nan 8.190 nan 0.000 0.439 295 D N 1.472 121.965 120.400 0.155 0.000 2.395 295 D HA 0.262 4.903 4.640 0.002 0.000 0.226 295 D C -0.009 176.342 176.300 0.084 0.000 1.146 295 D CA 0.202 54.302 54.000 0.166 0.000 0.830 295 D CB 0.619 41.545 40.800 0.211 0.000 0.958 295 D HN 0.528 nan 8.370 nan 0.000 0.501 296 K N 0.052 120.486 120.400 0.057 0.000 2.324 296 K HA 0.443 4.764 4.320 0.002 0.000 0.253 296 K C 0.857 177.467 176.600 0.016 0.000 0.932 296 K CA -0.481 55.824 56.287 0.031 0.000 0.799 296 K CB 2.686 35.202 32.500 0.027 0.000 1.154 296 K HN -0.198 nan 8.250 nan 0.000 0.425 297 L N 0.268 121.494 121.223 0.005 0.000 2.470 297 L HA 0.148 4.489 4.340 0.002 0.000 0.219 297 L C 0.640 177.508 176.870 -0.003 0.000 1.071 297 L CA 0.144 54.982 54.840 -0.004 0.000 0.850 297 L CB 0.518 42.570 42.059 -0.013 0.000 1.040 297 L HN 0.697 nan 8.230 nan 0.000 0.475 298 S N -2.029 113.670 115.700 -0.001 0.000 2.632 298 S HA 0.463 4.934 4.470 0.002 0.000 0.289 298 S C -2.281 172.321 174.600 0.004 0.000 1.115 298 S CA -1.216 56.984 58.200 -0.000 0.000 0.889 298 S CB 1.696 64.894 63.200 -0.003 0.000 1.116 298 S HN -0.264 nan 8.310 nan 0.000 0.486 299 P HA -0.082 nan 4.420 nan 0.000 0.216 299 P C 1.334 178.639 177.300 0.008 0.000 1.150 299 P CA 1.999 65.103 63.100 0.007 0.000 0.843 299 P CB -0.322 31.381 31.700 0.005 0.000 0.787 300 T N -5.409 109.147 114.554 0.005 0.000 3.129 300 T HA 0.078 4.429 4.350 0.002 0.000 0.251 300 T C 0.433 175.135 174.700 0.004 0.000 1.117 300 T CA -0.284 61.819 62.100 0.004 0.000 1.034 300 T CB -0.716 68.152 68.868 0.001 0.000 0.968 300 T HN -0.097 nan 8.240 nan 0.000 0.526 301 D N 2.947 123.350 120.400 0.005 0.000 2.443 301 D HA 0.213 4.854 4.640 0.002 0.000 0.239 301 D C 0.221 176.527 176.300 0.010 0.000 1.136 301 D CA 0.246 54.249 54.000 0.005 0.000 0.879 301 D CB 0.562 41.366 40.800 0.006 0.000 1.195 301 D HN 0.306 nan 8.370 nan 0.000 0.443 302 N N 1.874 120.577 118.700 0.006 0.000 2.622 302 N HA 0.152 4.893 4.740 0.002 0.000 0.304 302 N C -1.158 174.355 175.510 0.004 0.000 1.844 302 N CA -0.288 52.767 53.050 0.008 0.000 0.886 302 N CB -0.091 38.399 38.487 0.005 0.000 1.366 302 N HN 0.255 nan 8.380 nan 0.000 0.491 303 L N 0.887 122.114 121.223 0.007 0.000 2.417 303 L HA 0.441 4.782 4.340 0.002 0.000 0.268 303 L C -1.496 175.378 176.870 0.007 0.000 1.158 303 L CA -1.584 53.255 54.840 -0.001 0.000 0.819 303 L CB 0.223 42.281 42.059 -0.002 0.000 1.112 303 L HN 0.166 nan 8.230 nan 0.000 0.458 304 P HA -0.025 nan 4.420 nan 0.000 0.265 304 P C -0.533 176.767 177.300 -0.000 0.000 1.187 304 P CA -0.171 62.922 63.100 -0.013 0.000 0.766 304 P CB 0.343 32.019 31.700 -0.040 0.000 0.820 305 R N 2.226 122.739 120.500 0.022 0.000 2.523 305 R HA 0.188 4.529 4.340 0.002 0.000 0.281 305 R C 1.262 177.495 176.300 -0.112 0.000 0.969 305 R CA 1.579 57.714 56.100 0.058 0.000 1.093 305 R CB -0.838 29.513 30.300 0.086 0.000 0.917 305 R HN 0.827 nan 8.270 nan 0.000 0.408 306 G N 1.978 110.606 108.800 -0.287 0.000 2.175 306 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 306 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 306 G C 0.870 175.465 174.900 -0.507 0.000 0.982 306 G CA 0.386 44.923 45.100 -0.938 0.000 0.641 306 G HN 0.621 nan 8.290 nan 0.000 0.527 307 S N -0.426 115.179 115.700 -0.158 0.000 2.400 307 S HA -0.077 4.393 4.470 0.002 0.000 0.232 307 S C 2.094 176.680 174.600 -0.023 0.000 1.025 307 S CA 1.540 59.689 58.200 -0.084 0.000 0.993 307 S CB -0.158 63.025 63.200 -0.029 0.000 0.808 307 S HN 0.621 nan 8.310 nan 0.000 0.478 308 R N 1.380 121.955 120.500 0.125 0.000 2.280 308 R HA 0.156 4.497 4.340 0.002 0.000 0.207 308 R C 0.577 177.093 176.300 0.359 0.000 1.043 308 R CA 0.272 56.532 56.100 0.268 0.000 1.006 308 R CB -0.215 30.348 30.300 0.437 0.000 0.885 308 R HN 0.317 nan 8.270 nan 0.000 0.467 309 A N 2.709 125.563 122.820 0.056 0.000 2.545 309 A HA 0.029 4.350 4.320 0.002 0.000 0.253 309 A C -0.412 177.265 177.584 0.154 0.000 1.074 309 A CA 0.365 52.400 52.037 -0.005 0.000 0.760 309 A CB -0.210 18.514 19.000 -0.460 0.000 1.005 309 A HN 0.658 nan 8.150 nan 0.000 0.506 310 H N -0.087 119.051 119.070 0.114 0.000 2.981 310 H HA 0.640 5.197 4.556 0.001 0.000 0.327 310 H C -1.939 173.407 175.328 0.031 0.000 1.342 310 H CA -1.240 54.866 56.048 0.097 0.000 1.123 310 H CB 1.028 30.895 29.762 0.173 0.000 1.851 310 H HN 0.411 nan 8.280 nan 0.000 0.531 311 I N 1.834 122.420 120.570 0.025 0.000 2.410 311 I HA 0.157 4.328 4.170 0.002 0.000 0.286 311 I C -0.033 176.064 176.117 -0.032 0.000 1.009 311 I CA -0.502 60.724 61.300 -0.123 0.000 1.111 311 I CB 2.044 39.970 38.000 -0.124 0.000 1.262 311 I HN 0.501 nan 8.210 nan 0.000 0.443 312 T N 6.887 121.402 114.554 -0.065 0.000 2.870 312 T HA 0.280 4.631 4.350 0.002 0.000 0.300 312 T C 1.120 175.740 174.700 -0.133 0.000 0.989 312 T CA 0.134 62.201 62.100 -0.055 0.000 1.139 312 T CB 0.810 69.654 68.868 -0.041 0.000 0.920 312 T HN 0.439 nan 8.240 nan 0.000 0.537 313 L N 1.999 123.124 121.223 -0.164 0.000 2.672 313 L HA 0.458 4.799 4.340 0.002 0.000 0.236 313 L C 1.164 177.958 176.870 -0.127 0.000 1.092 313 L CA -0.230 54.521 54.840 -0.148 0.000 0.887 313 L CB 0.454 42.408 42.059 -0.175 0.000 1.168 313 L HN 0.800 nan 8.230 nan 0.000 0.502 314 G N -1.012 107.696 108.800 -0.152 0.000 2.411 314 G HA2 0.423 4.384 3.960 0.002 0.000 0.295 314 G HA3 0.423 4.384 3.960 0.002 0.000 0.295 314 G C -1.973 172.935 174.900 0.014 0.000 1.542 314 G CA -0.459 44.612 45.100 -0.047 0.000 0.814 314 G HN -0.155 nan 8.290 nan 0.000 0.557 315 C N 0.276 119.687 119.300 0.183 0.000 2.797 315 C HA 0.888 5.349 4.460 0.002 0.000 0.306 315 C C 0.971 176.096 174.990 0.226 0.000 1.207 315 C CA 0.015 59.172 59.018 0.231 0.000 1.507 315 C CB 1.034 28.834 27.740 0.101 0.000 2.028 315 C HN 1.365 nan 8.230 nan 0.000 0.475 316 A N 1.612 124.524 122.820 0.153 0.000 2.429 316 A HA 0.511 4.832 4.320 0.002 0.000 0.242 316 A C 1.400 178.907 177.584 -0.129 0.000 1.088 316 A CA 0.615 52.528 52.037 -0.207 0.000 0.784 316 A CB -0.108 18.711 19.000 -0.301 0.000 1.038 316 A HN 1.578 nan 8.150 nan 0.000 0.501 317 A N 0.588 123.293 122.820 -0.192 0.000 1.908 317 A HA -0.163 4.158 4.320 0.002 0.000 0.218 317 A C 1.410 178.960 177.584 -0.056 0.000 1.181 317 A CA 2.053 54.027 52.037 -0.105 0.000 0.627 317 A CB -0.521 18.411 19.000 -0.113 0.000 0.818 317 A HN 0.905 nan 8.150 nan 0.000 0.445 318 D N -0.895 119.471 120.400 -0.058 0.000 2.358 318 D HA 0.176 4.817 4.640 0.002 0.000 0.224 318 D C -0.139 176.153 176.300 -0.013 0.000 1.123 318 D CA -0.037 53.946 54.000 -0.029 0.000 0.833 318 D CB -0.234 40.548 40.800 -0.031 0.000 0.946 318 D HN 0.137 nan 8.370 nan 0.000 0.505 319 V N 0.868 120.779 119.914 -0.005 0.000 2.435 319 V HA 0.218 4.339 4.120 0.002 0.000 0.290 319 V C 0.303 176.408 176.094 0.019 0.000 1.030 319 V CA -0.918 61.391 62.300 0.014 0.000 0.881 319 V CB 1.925 33.771 31.823 0.039 0.000 0.983 319 V HN 0.004 nan 8.190 nan 0.000 0.445 320 E N 2.368 122.575 120.200 0.013 0.000 2.331 320 E HA 0.405 4.756 4.350 0.002 0.000 0.272 320 E C 0.959 177.565 176.600 0.010 0.000 1.036 320 E CA 0.060 56.465 56.400 0.009 0.000 0.864 320 E CB 1.508 31.203 29.700 -0.008 0.000 1.035 320 E HN 0.785 nan 8.360 nan 0.000 0.408 321 A N 3.100 125.930 122.820 0.016 0.000 2.019 321 A HA -0.144 4.177 4.320 0.002 0.000 0.219 321 A C 2.063 179.653 177.584 0.011 0.000 1.164 321 A CA 1.021 53.072 52.037 0.023 0.000 0.644 321 A CB -0.440 18.582 19.000 0.037 0.000 0.805 321 A HN 0.495 nan 8.150 nan 0.000 0.449 322 V N -0.105 119.791 119.914 -0.029 0.000 2.688 322 V HA -0.279 3.841 4.120 0.002 0.000 0.256 322 V C 2.485 178.551 176.094 -0.048 0.000 1.084 322 V CA 2.708 64.974 62.300 -0.056 0.000 1.103 322 V CB -0.466 31.277 31.823 -0.134 0.000 0.688 322 V HN 0.731 nan 8.190 nan 0.000 0.480 323 Q N -0.096 119.685 119.800 -0.030 0.000 2.226 323 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 323 Q C 1.998 177.977 176.000 -0.036 0.000 0.975 323 Q CA 2.430 58.220 55.803 -0.022 0.000 0.866 323 Q CB -0.591 28.153 28.738 0.010 0.000 0.915 323 Q HN 0.714 nan 8.270 nan 0.000 0.440 324 T N -1.090 113.430 114.554 -0.056 0.000 2.720 324 T HA -0.133 4.218 4.350 0.002 0.000 0.268 324 T C 1.607 176.104 174.700 -0.338 0.000 1.037 324 T CA 1.346 63.390 62.100 -0.094 0.000 1.144 324 T CB -0.744 68.073 68.868 -0.085 0.000 0.864 324 T HN 0.569 nan 8.240 nan 0.000 0.444 325 G N 1.234 109.681 108.800 -0.588 0.000 2.408 325 G HA2 -0.073 3.888 3.960 0.002 0.000 0.217 325 G HA3 -0.073 3.888 3.960 0.002 0.000 0.217 325 G C 1.494 176.285 174.900 -0.180 0.000 1.150 325 G CA 0.348 45.155 45.100 -0.489 0.000 0.776 325 G HN 0.446 nan 8.290 nan 0.000 0.542 326 L N 0.406 121.558 121.223 -0.118 0.000 2.093 326 L HA -0.033 4.308 4.340 0.002 0.000 0.208 326 L C 2.421 179.236 176.870 -0.092 0.000 1.085 326 L CA 1.016 55.810 54.840 -0.075 0.000 0.755 326 L CB -0.385 41.645 42.059 -0.049 0.000 0.904 326 L HN 0.052 nan 8.230 nan 0.000 0.435 327 D N 0.158 120.504 120.400 -0.090 0.000 2.117 327 D HA -0.171 4.470 4.640 0.002 0.000 0.197 327 D C 2.057 178.194 176.300 -0.271 0.000 0.987 327 D CA 1.038 54.981 54.000 -0.094 0.000 0.829 327 D CB -0.100 40.727 40.800 0.045 0.000 0.961 327 D HN 0.114 nan 8.370 nan 0.000 0.460 328 L N 0.521 121.497 121.223 -0.411 0.000 2.056 328 L HA -0.064 4.277 4.340 0.002 0.000 0.207 328 L C 2.106 178.797 176.870 -0.299 0.000 1.078 328 L CA 1.335 55.827 54.840 -0.581 0.000 0.749 328 L CB -0.578 41.184 42.059 -0.495 0.000 0.901 328 L HN 0.024 nan 8.230 nan 0.000 0.433 329 L N -0.700 120.417 121.223 -0.176 0.000 2.079 329 L HA -0.232 4.109 4.340 0.002 0.000 0.210 329 L C 2.507 179.315 176.870 -0.103 0.000 1.081 329 L CA 1.555 56.334 54.840 -0.102 0.000 0.752 329 L CB -0.575 41.455 42.059 -0.048 0.000 0.896 329 L HN 0.368 nan 8.230 nan 0.000 0.433 330 E N 0.235 120.369 120.200 -0.110 0.000 2.077 330 E HA -0.215 4.136 4.350 0.002 0.000 0.193 330 E C 2.267 178.804 176.600 -0.106 0.000 0.989 330 E CA 1.182 57.529 56.400 -0.089 0.000 0.800 330 E CB -0.092 29.565 29.700 -0.072 0.000 0.746 330 E HN 0.461 nan 8.360 nan 0.000 0.452 331 I N 0.942 121.419 120.570 -0.155 0.000 2.179 331 I HA -0.292 3.879 4.170 0.002 0.000 0.242 331 I C 2.275 178.308 176.117 -0.140 0.000 1.088 331 I CA 1.108 62.313 61.300 -0.160 0.000 1.357 331 I CB -0.170 37.684 38.000 -0.243 0.000 1.051 331 I HN 0.116 nan 8.210 nan 0.000 0.409 332 L N 0.022 121.156 121.223 -0.149 0.000 2.141 332 L HA -0.162 4.179 4.340 0.002 0.000 0.209 332 L C 2.723 179.542 176.870 -0.086 0.000 1.094 332 L CA 0.934 55.704 54.840 -0.117 0.000 0.763 332 L CB -0.564 41.427 42.059 -0.113 0.000 0.908 332 L HN 0.239 nan 8.230 nan 0.000 0.437 333 R N 0.224 120.678 120.500 -0.076 0.000 2.075 333 R HA -0.193 4.148 4.340 0.002 0.000 0.232 333 R C 2.281 178.548 176.300 -0.055 0.000 1.126 333 R CA 1.481 57.548 56.100 -0.056 0.000 0.963 333 R CB -0.139 30.133 30.300 -0.048 0.000 0.858 333 R HN 0.401 nan 8.270 nan 0.000 0.435 334 Q N 0.497 120.259 119.800 -0.064 0.000 2.050 334 Q HA -0.193 4.147 4.340 0.002 0.000 0.202 334 Q C 1.645 177.610 176.000 -0.059 0.000 0.980 334 Q CA 1.858 57.626 55.803 -0.058 0.000 0.840 334 Q CB 0.062 28.761 28.738 -0.065 0.000 0.898 334 Q HN 0.471 nan 8.270 nan 0.000 0.424 335 E N 0.280 120.437 120.200 -0.072 0.000 2.072 335 E HA -0.177 4.174 4.350 0.002 0.000 0.191 335 E C 2.007 178.571 176.600 -0.060 0.000 0.985 335 E CA 0.728 57.084 56.400 -0.073 0.000 0.801 335 E CB -0.092 29.550 29.700 -0.097 0.000 0.750 335 E HN 0.235 nan 8.360 nan 0.000 0.452 336 K N 0.669 121.035 120.400 -0.057 0.000 2.147 336 K HA -0.097 4.224 4.320 0.002 0.000 0.205 336 K C 2.003 178.581 176.600 -0.036 0.000 1.049 336 K CA 1.191 57.451 56.287 -0.045 0.000 0.936 336 K CB -0.127 32.348 32.500 -0.042 0.000 0.722 336 K HN 0.133 nan 8.250 nan 0.000 0.446 337 G N -0.633 108.145 108.800 -0.036 0.000 2.744 337 G HA2 0.034 3.995 3.960 0.002 0.000 0.211 337 G HA3 0.034 3.995 3.960 0.002 0.000 0.211 337 G C 0.814 175.698 174.900 -0.028 0.000 1.143 337 G CA 0.610 45.692 45.100 -0.030 0.000 0.788 337 G HN 0.498 nan 8.290 nan 0.000 0.534 338 G N -1.127 107.654 108.800 -0.032 0.000 2.168 338 G HA2 -0.165 3.796 3.960 0.002 0.000 0.197 338 G HA3 -0.165 3.796 3.960 0.002 0.000 0.197 338 G C 0.423 175.307 174.900 -0.028 0.000 0.997 338 G CA 0.445 45.528 45.100 -0.028 0.000 0.658 338 G HN 0.979 nan 8.290 nan 0.000 0.513 339 S N 1.223 116.903 115.700 -0.033 0.000 2.468 339 S HA 0.552 5.023 4.470 0.002 0.000 0.190 339 S C 0.988 175.564 174.600 -0.041 0.000 1.445 339 S CA -0.055 58.125 58.200 -0.033 0.000 1.084 339 S CB -0.141 63.038 63.200 -0.035 0.000 1.175 339 S HN 0.772 nan 8.310 nan 0.000 0.484 340 R N 1.717 122.195 120.500 -0.036 0.000 2.577 340 R HA 0.596 4.937 4.340 0.002 0.000 0.269 340 R C 0.659 176.949 176.300 -0.017 0.000 1.084 340 R CA -0.512 55.560 56.100 -0.047 0.000 1.163 340 R CB -0.054 30.212 30.300 -0.056 0.000 1.100 340 R HN 0.402 nan 8.270 nan 0.000 0.547 341 G N 0.306 109.098 108.800 -0.013 0.000 2.544 341 G HA2 0.005 3.966 3.960 0.002 0.000 0.242 341 G HA3 0.005 3.966 3.960 0.002 0.000 0.242 341 G C -0.744 174.283 174.900 0.213 0.000 1.247 341 G CA -0.522 44.627 45.100 0.082 0.000 0.840 341 G HN 0.714 nan 8.290 nan 0.000 0.578 342 E N 0.646 120.931 120.200 0.143 0.000 2.229 342 E HA 0.109 4.460 4.350 0.002 0.000 0.283 342 E C 0.002 176.633 176.600 0.053 0.000 1.030 342 E CA -0.378 56.086 56.400 0.106 0.000 0.836 342 E CB 0.666 30.384 29.700 0.029 0.000 1.068 342 E HN 0.536 nan 8.360 nan 0.000 0.401 343 E N 3.713 123.868 120.200 -0.075 0.000 2.351 343 E HA 0.018 4.369 4.350 0.002 0.000 0.266 343 E C 0.472 176.963 176.600 -0.182 0.000 1.031 343 E CA -0.116 56.025 56.400 -0.432 0.000 0.911 343 E CB 0.744 30.189 29.700 -0.424 0.000 0.986 343 E HN 0.494 nan 8.360 nan 0.000 0.446 344 V N 1.206 121.031 119.914 -0.147 0.000 3.477 344 V HA 0.562 4.683 4.120 0.002 0.000 0.297 344 V C 0.557 176.665 176.094 0.024 0.000 1.433 344 V CA 0.459 62.761 62.300 0.002 0.000 1.052 344 V CB 0.171 32.069 31.823 0.124 0.000 0.895 344 V HN 0.717 nan 8.190 nan 0.000 0.438 345 G N 0.799 109.562 108.800 -0.062 0.000 2.351 345 G HA2 0.421 4.382 3.960 0.002 0.000 0.279 345 G HA3 0.421 4.382 3.960 0.002 0.000 0.279 345 G C -1.957 172.919 174.900 -0.039 0.000 1.297 345 G CA -0.022 45.089 45.100 0.018 0.000 0.886 345 G HN 0.586 nan 8.290 nan 0.000 0.493 346 E N 0.204 120.427 120.200 0.039 0.000 2.246 346 E HA 0.676 5.027 4.350 0.002 0.000 0.266 346 E C -1.013 175.620 176.600 0.055 0.000 0.880 346 E CA -0.705 55.706 56.400 0.018 0.000 0.762 346 E CB 2.035 31.745 29.700 0.018 0.000 1.180 346 E HN 0.581 nan 8.360 nan 0.000 0.416 347 L N 0.581 121.823 121.223 0.032 0.000 2.341 347 L HA 0.472 4.813 4.340 0.002 0.000 0.267 347 L C 0.489 177.376 176.870 0.029 0.000 1.022 347 L CA -1.439 53.433 54.840 0.053 0.000 0.844 347 L CB 1.304 43.407 42.059 0.073 0.000 1.436 347 L HN 0.412 nan 8.230 nan 0.000 0.483 348 S N 0.177 115.896 115.700 0.032 0.000 2.546 348 S HA 0.087 4.558 4.470 0.002 0.000 0.290 348 S C 0.595 175.191 174.600 -0.007 0.000 1.290 348 S CA 0.046 58.255 58.200 0.014 0.000 1.069 348 S CB 0.307 63.518 63.200 0.018 0.000 0.846 348 S HN 0.696 nan 8.310 nan 0.000 0.495 349 R N -0.095 120.396 120.500 -0.014 0.000 3.590 349 R HA -0.181 4.160 4.340 0.002 0.000 0.463 349 R C 0.632 176.911 176.300 -0.034 0.000 0.657 349 R CA 0.947 57.029 56.100 -0.030 0.000 1.512 349 R CB -1.727 28.543 30.300 -0.051 0.000 2.154 349 R HN 0.941 nan 8.270 nan 0.000 0.409 350 G N 0.009 108.792 108.800 -0.027 0.000 2.335 350 G HA2 0.357 4.318 3.960 0.002 0.000 0.291 350 G HA3 0.357 4.318 3.960 0.002 0.000 0.291 350 G C -1.752 173.146 174.900 -0.002 0.000 1.261 350 G CA -0.871 44.222 45.100 -0.012 0.000 0.871 350 G HN -0.035 nan 8.290 nan 0.000 0.491 351 K N -0.248 120.172 120.400 0.033 0.000 2.172 351 K HA 0.610 4.931 4.320 0.002 0.000 0.276 351 K C -0.826 175.776 176.600 0.003 0.000 1.013 351 K CA -0.554 55.727 56.287 -0.010 0.000 0.913 351 K CB 2.021 34.527 32.500 0.010 0.000 1.055 351 K HN 0.339 nan 8.250 nan 0.000 0.461 352 L N 3.876 125.029 121.223 -0.116 0.000 2.289 352 L HA 0.376 4.717 4.340 0.002 0.000 0.285 352 L C -1.603 175.182 176.870 -0.141 0.000 1.049 352 L CA -0.125 54.712 54.840 -0.004 0.000 0.804 352 L CB 0.355 42.390 42.059 -0.040 0.000 1.195 352 L HN 0.474 nan 8.230 nan 0.000 0.428 353 Y N 2.648 123.045 120.300 0.162 0.000 2.376 353 Y HA 0.458 5.009 4.550 0.002 0.000 0.340 353 Y C 0.240 176.195 175.900 0.092 0.000 0.965 353 Y CA -0.508 57.654 58.100 0.104 0.000 1.078 353 Y CB 2.191 40.677 38.460 0.043 0.000 1.193 353 Y HN 0.596 nan 8.280 nan 0.000 0.452 354 S N 3.159 118.885 115.700 0.042 0.000 2.430 354 S HA 0.312 4.783 4.470 0.002 0.000 0.289 354 S C 0.086 174.520 174.600 -0.277 0.000 1.143 354 S CA -0.532 57.412 58.200 -0.427 0.000 1.067 354 S CB 0.253 63.186 63.200 -0.445 0.000 0.964 354 S HN 0.639 nan 8.310 nan 0.000 0.485 355 L N 4.890 125.902 121.223 -0.352 0.000 2.607 355 L HA 0.438 4.779 4.340 0.002 0.000 0.228 355 L C 1.342 178.092 176.870 -0.199 0.000 1.123 355 L CA 0.944 55.670 54.840 -0.191 0.000 0.890 355 L CB -0.884 41.101 42.059 -0.124 0.000 1.103 355 L HN 1.014 nan 8.230 nan 0.000 0.468 356 G N -0.038 108.584 108.800 -0.298 0.000 2.733 356 G HA2 -0.224 3.737 3.960 0.002 0.000 0.686 356 G HA3 -0.224 3.737 3.960 0.002 0.000 0.686 356 G C 0.154 174.968 174.900 -0.144 0.000 1.373 356 G CA -0.384 44.595 45.100 -0.201 0.000 0.838 356 G HN 0.239 nan 8.290 nan 0.000 0.588 357 N N -0.786 117.868 118.700 -0.077 0.000 2.735 357 N HA -0.117 4.624 4.740 0.002 0.000 0.248 357 N C 1.666 177.199 175.510 0.038 0.000 1.083 357 N CA 2.953 55.992 53.050 -0.018 0.000 0.703 357 N CB -1.262 37.212 38.487 -0.022 0.000 1.005 357 N HN 2.680 nan 8.380 nan 0.000 0.550 358 G N -1.009 107.849 108.800 0.097 0.000 2.157 358 G HA2 -0.347 3.614 3.960 0.002 0.000 0.248 358 G HA3 -0.347 3.614 3.960 0.002 0.000 0.248 358 G C 0.045 175.214 174.900 0.449 0.000 0.979 358 G CA 0.523 45.856 45.100 0.388 0.000 0.650 358 G HN 0.569 nan 8.290 nan 0.000 0.529 359 R N -1.155 119.357 120.500 0.021 0.000 2.460 359 R HA 0.667 5.008 4.340 0.002 0.000 0.303 359 R C -0.990 175.126 176.300 -0.307 0.000 0.968 359 R CA -0.601 55.533 56.100 0.057 0.000 0.889 359 R CB 1.098 31.420 30.300 0.036 0.000 1.123 359 R HN 0.223 nan 8.270 nan 0.000 0.455 360 W N 2.995 124.473 121.300 0.295 0.000 3.138 360 W HA 0.479 5.140 4.660 0.001 0.000 0.331 360 W C -0.601 176.126 176.519 0.346 0.000 1.166 360 W CA -0.660 56.865 57.345 0.301 0.000 1.212 360 W CB 1.740 31.389 29.460 0.314 0.000 1.399 360 W HN 0.268 nan 8.180 nan 0.000 0.514 361 M N 3.887 123.791 119.600 0.508 0.000 2.326 361 M HA 0.573 5.054 4.480 0.002 0.000 0.292 361 M C -2.046 174.414 176.300 0.267 0.000 1.081 361 M CA -1.033 54.477 55.300 0.350 0.000 0.919 361 M CB 1.507 34.218 32.600 0.185 0.000 1.634 361 M HN 0.472 nan 8.290 nan 0.000 0.451 362 L N 5.554 126.766 121.223 -0.018 0.000 2.262 362 L HA 0.559 4.900 4.340 0.002 0.000 0.288 362 L C -0.385 176.435 176.870 -0.084 0.000 1.035 362 L CA 0.185 54.927 54.840 -0.163 0.000 0.820 362 L CB 1.411 43.035 42.059 -0.726 0.000 1.204 362 L HN 0.798 nan 8.230 nan 0.000 0.424 363 T N 3.507 118.093 114.554 0.054 0.000 2.780 363 T HA 0.489 4.840 4.350 0.002 0.000 0.294 363 T C 0.178 174.874 174.700 -0.006 0.000 0.949 363 T CA -0.681 61.428 62.100 0.015 0.000 1.074 363 T CB 0.393 69.284 68.868 0.038 0.000 0.910 363 T HN 0.493 nan 8.240 nan 0.000 0.501 364 L N 3.303 124.502 121.223 -0.041 0.000 2.331 364 L HA 0.425 4.766 4.340 0.002 0.000 0.278 364 L C 1.773 178.631 176.870 -0.021 0.000 1.106 364 L CA -0.876 53.937 54.840 -0.045 0.000 0.824 364 L CB 0.592 42.616 42.059 -0.058 0.000 1.142 364 L HN 0.938 nan 8.230 nan 0.000 0.443 365 A N 4.106 126.918 122.820 -0.014 0.000 1.898 365 A HA -0.044 4.277 4.320 0.002 0.000 0.216 365 A C 0.810 178.387 177.584 -0.013 0.000 1.181 365 A CA 1.115 53.148 52.037 -0.006 0.000 0.620 365 A CB -0.081 18.918 19.000 -0.003 0.000 0.819 365 A HN 0.706 nan 8.150 nan 0.000 0.442 366 K N 1.407 121.796 120.400 -0.019 0.000 2.394 366 K HA 0.296 4.617 4.320 0.002 0.000 0.260 366 K C -1.349 175.234 176.600 -0.028 0.000 0.967 366 K CA -0.850 55.425 56.287 -0.021 0.000 0.855 366 K CB 1.038 33.527 32.500 -0.018 0.000 1.101 366 K HN 0.127 nan 8.250 nan 0.000 0.433 367 N N 2.701 121.383 118.700 -0.031 0.000 2.454 367 N HA 0.063 4.804 4.740 0.002 0.000 0.254 367 N C -0.119 175.369 175.510 -0.036 0.000 1.228 367 N CA 0.477 53.504 53.050 -0.038 0.000 0.900 367 N CB 0.446 38.908 38.487 -0.041 0.000 1.089 367 N HN 0.405 nan 8.380 nan 0.000 0.449 368 M N 1.712 121.288 119.600 -0.040 0.000 2.180 368 M HA 0.172 4.653 4.480 0.002 0.000 0.358 368 M C 0.026 176.303 176.300 -0.039 0.000 1.233 368 M CA -0.311 54.967 55.300 -0.036 0.000 1.114 368 M CB 0.896 33.474 32.600 -0.038 0.000 1.594 368 M HN 0.142 nan 8.290 nan 0.000 0.467 369 E N 3.178 123.359 120.200 -0.031 0.000 2.166 369 E HA 0.523 4.874 4.350 0.002 0.000 0.275 369 E C -0.943 175.644 176.600 -0.022 0.000 0.941 369 E CA -0.546 55.834 56.400 -0.033 0.000 0.784 369 E CB 2.018 31.701 29.700 -0.028 0.000 1.115 369 E HN 0.529 nan 8.360 nan 0.000 0.399 370 V N 0.315 120.214 119.914 -0.025 0.000 2.680 370 V HA 0.605 4.726 4.120 0.002 0.000 0.309 370 V C 0.030 176.131 176.094 0.012 0.000 1.052 370 V CA -1.194 61.104 62.300 -0.005 0.000 0.908 370 V CB 2.189 34.008 31.823 -0.007 0.000 1.001 370 V HN 0.581 nan 8.190 nan 0.000 0.431 371 R N 2.392 122.916 120.500 0.040 0.000 2.404 371 R HA 0.832 5.173 4.340 0.002 0.000 0.291 371 R C -0.375 175.997 176.300 0.121 0.000 1.025 371 R CA 0.301 56.446 56.100 0.074 0.000 0.991 371 R CB 1.429 31.770 30.300 0.069 0.000 1.053 371 R HN 1.295 nan 8.270 nan 0.000 0.479 372 A N 4.629 127.564 122.820 0.191 0.000 2.604 372 A HA 0.472 4.793 4.320 0.002 0.000 0.295 372 A C -1.573 176.272 177.584 0.436 0.000 1.067 372 A CA -0.809 51.400 52.037 0.286 0.000 0.683 372 A CB 1.347 20.514 19.000 0.279 0.000 1.281 372 A HN 0.507 nan 8.150 nan 0.000 0.407 373 I N 1.268 122.103 120.570 0.441 0.000 2.377 373 I HA 0.342 4.513 4.170 0.002 0.000 0.293 373 I C -0.452 175.959 176.117 0.490 0.000 0.987 373 I CA -0.671 60.898 61.300 0.448 0.000 1.185 373 I CB 1.079 39.233 38.000 0.257 0.000 1.341 373 I HN 0.677 nan 8.210 nan 0.000 0.455 374 F N 5.701 125.874 119.950 0.371 0.000 2.472 374 F HA 0.433 4.963 4.527 0.004 0.000 0.364 374 F C 0.531 176.248 175.800 -0.139 0.000 1.090 374 F CA 0.761 58.789 58.000 0.047 0.000 1.188 374 F CB 0.629 39.578 39.000 -0.084 0.000 1.105 374 F HN 0.594 nan 8.300 nan 0.000 0.536 375 T N 3.186 117.339 114.554 -0.667 0.000 2.711 375 T HA 0.645 4.995 4.350 0.002 0.000 0.302 375 T C -0.738 173.759 174.700 -0.339 0.000 1.373 375 T CA -0.304 61.383 62.100 -0.687 0.000 1.000 375 T CB 0.928 69.517 68.868 -0.465 0.000 1.483 375 T HN 0.812 nan 8.240 nan 0.000 0.499 376 G N 0.624 109.360 108.800 -0.106 0.000 2.388 376 G HA2 0.586 4.547 3.960 0.002 0.000 0.330 376 G HA3 0.586 4.547 3.960 0.002 0.000 0.330 376 G C -1.911 172.723 174.900 -0.443 0.000 1.142 376 G CA -0.389 44.482 45.100 -0.380 0.000 0.908 376 G HN 0.654 nan 8.290 nan 0.000 0.473 377 Y N 1.882 121.689 120.300 -0.821 0.000 2.335 377 Y HA 0.519 5.070 4.550 0.001 0.000 0.338 377 Y C -0.398 175.044 175.900 -0.763 0.000 0.977 377 Y CA -1.245 56.405 58.100 -0.750 0.000 1.114 377 Y CB 1.554 39.481 38.460 -0.888 0.000 1.182 377 Y HN 0.520 nan 8.280 nan 0.000 0.463 378 Y N 4.194 123.947 120.300 -0.913 0.000 2.507 378 Y HA 0.450 5.001 4.550 0.001 0.000 0.254 378 Y C 1.151 176.705 175.900 -0.577 0.000 1.171 378 Y CA 0.315 58.080 58.100 -0.559 0.000 1.238 378 Y CB 0.486 38.764 38.460 -0.303 0.000 1.148 378 Y HN 0.945 nan 8.280 nan 0.000 0.525 379 G N 0.000 108.062 108.800 -1.230 0.000 5.446 379 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 379 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 379 G CA 0.000 44.736 45.100 -0.607 0.000 0.502 379 G HN 0.000 nan 8.290 nan 0.000 0.925