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 3hqu_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPCMNKHGI CVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQKSDS SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVK 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.888 176.870 0.031 0.000 1.165 188 L CA 0.000 54.852 54.840 0.020 0.000 0.813 188 L CB 0.000 42.076 42.059 0.028 0.000 0.961 189 P HA 0.430 nan 4.420 nan 0.000 0.271 189 P C 0.440 177.784 177.300 0.072 0.000 1.216 189 P CA -0.124 62.997 63.100 0.034 0.000 0.771 189 P CB 1.003 32.708 31.700 0.009 0.000 0.864 190 A N 2.881 125.781 122.820 0.133 0.000 1.884 190 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 190 A C 1.887 179.596 177.584 0.210 0.000 1.197 190 A CA 1.969 54.144 52.037 0.231 0.000 0.637 190 A CB -1.430 17.758 19.000 0.313 0.000 0.827 190 A HN 0.615 nan 8.150 nan 0.000 0.450 191 L N -0.159 121.074 121.223 0.017 0.000 2.081 191 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 191 L C 2.274 179.079 176.870 -0.107 0.000 1.080 191 L CA 2.807 57.454 54.840 -0.322 0.000 0.754 191 L CB -0.478 41.184 42.059 -0.662 0.000 0.893 191 L HN 0.520 nan 8.230 nan 0.000 0.433 192 K N -1.113 119.260 120.400 -0.044 0.000 2.031 192 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 192 K C 2.131 178.753 176.600 0.036 0.000 1.049 192 K CA 1.321 57.603 56.287 -0.009 0.000 0.939 192 K CB -0.278 32.220 32.500 -0.003 0.000 0.717 192 K HN 0.297 nan 8.250 nan 0.000 0.438 193 L N 1.338 122.601 121.223 0.067 0.000 2.042 193 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 193 L C 2.172 179.110 176.870 0.112 0.000 1.076 193 L CA 2.164 57.070 54.840 0.111 0.000 0.749 193 L CB -0.816 41.334 42.059 0.153 0.000 0.893 193 L HN 0.275 nan 8.230 nan 0.000 0.432 194 A N -0.657 122.204 122.820 0.068 0.000 1.841 194 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 194 A C 2.228 179.805 177.584 -0.012 0.000 1.195 194 A CA 1.839 53.880 52.037 0.006 0.000 0.611 194 A CB -0.885 18.140 19.000 0.041 0.000 0.835 194 A HN 0.458 nan 8.150 nan 0.000 0.443 195 L N -0.829 120.391 121.223 -0.006 0.000 2.093 195 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 195 L C 2.295 179.168 176.870 0.004 0.000 1.085 195 L CA 1.578 56.410 54.840 -0.014 0.000 0.755 195 L CB -0.600 41.443 42.059 -0.026 0.000 0.904 195 L HN 0.495 nan 8.230 nan 0.000 0.435 196 E N -2.120 118.103 120.200 0.038 0.000 2.447 196 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 196 E C 1.051 177.735 176.600 0.140 0.000 1.028 196 E CA 0.334 56.774 56.400 0.067 0.000 0.876 196 E CB 0.497 30.236 29.700 0.065 0.000 0.885 196 E HN 0.403 nan 8.360 nan 0.000 0.500 197 Y N -0.119 120.163 120.300 -0.030 0.000 3.105 197 Y HA 0.059 4.609 4.550 -0.001 0.000 0.216 197 Y C 1.782 177.641 175.900 -0.068 0.000 0.943 197 Y CA -0.064 58.018 58.100 -0.030 0.000 1.535 197 Y CB -0.047 38.408 38.460 -0.009 0.000 1.475 197 Y HN -0.179 nan 8.280 nan 0.000 0.435 198 I N 0.315 120.817 120.570 -0.112 0.000 2.068 198 I HA -0.290 3.879 4.170 -0.001 0.000 0.238 198 I C 2.345 178.273 176.117 -0.315 0.000 1.046 198 I CA 1.710 62.824 61.300 -0.309 0.000 1.306 198 I CB -1.722 36.054 38.000 -0.373 0.000 1.023 198 I HN 0.145 nan 8.210 nan 0.000 0.399 199 V N 2.495 122.285 119.914 -0.207 0.000 2.231 199 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 199 V C 0.052 176.067 176.094 -0.131 0.000 1.054 199 V CA 2.753 64.968 62.300 -0.143 0.000 1.015 199 V CB -2.297 29.480 31.823 -0.077 0.000 0.638 199 V HN 0.331 nan 8.190 nan 0.000 0.444 200 P HA -0.170 nan 4.420 nan 0.000 0.217 200 P C 2.022 179.206 177.300 -0.193 0.000 1.150 200 P CA 1.786 64.809 63.100 -0.128 0.000 0.832 200 P CB -0.267 31.376 31.700 -0.096 0.000 0.787 201 C N -0.532 118.597 119.300 -0.284 0.000 2.432 201 C HA -0.112 4.348 4.460 -0.001 0.000 0.277 201 C C 2.798 177.655 174.990 -0.221 0.000 1.249 201 C CA 0.927 59.773 59.018 -0.286 0.000 1.725 201 C CB -1.738 25.714 27.740 -0.480 0.000 2.028 201 C HN 0.089 nan 8.230 nan 0.000 0.477 202 M N 1.265 120.705 119.600 -0.268 0.000 2.065 202 M HA -0.116 4.363 4.480 -0.001 0.000 0.259 202 M C 1.839 178.110 176.300 -0.048 0.000 1.069 202 M CA 1.709 56.810 55.300 -0.331 0.000 1.110 202 M CB -1.760 30.537 32.600 -0.506 0.000 1.328 202 M HN 0.498 nan 8.290 nan 0.000 0.405 203 N N 0.078 118.814 118.700 0.060 0.000 2.381 203 N HA -0.144 4.595 4.740 -0.001 0.000 0.182 203 N C 1.700 177.254 175.510 0.073 0.000 1.025 203 N CA 0.964 54.126 53.050 0.186 0.000 0.888 203 N CB -0.054 38.489 38.487 0.093 0.000 0.965 203 N HN 0.459 nan 8.380 nan 0.000 0.438 204 K N -0.313 120.034 120.400 -0.089 0.000 2.121 204 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 204 K C 1.294 177.727 176.600 -0.278 0.000 1.041 204 K CA 0.755 56.884 56.287 -0.263 0.000 0.969 204 K CB 0.231 32.422 32.500 -0.516 0.000 0.799 204 K HN 0.140 nan 8.250 nan 0.000 0.456 205 H N -1.904 117.181 119.070 0.025 0.000 2.855 205 H HA 0.258 4.814 4.556 -0.001 0.000 0.259 205 H C 1.073 176.434 175.328 0.056 0.000 0.972 205 H CA 0.837 56.904 56.048 0.031 0.000 1.213 205 H CB 1.452 31.203 29.762 -0.018 0.000 1.451 205 H HN 0.516 nan 8.280 nan 0.000 0.484 206 G N 1.327 110.173 108.800 0.076 0.000 2.179 206 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 206 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 206 G C 0.130 174.898 174.900 -0.220 0.000 0.977 206 G CA 0.445 45.449 45.100 -0.159 0.000 0.641 206 G HN 0.350 nan 8.290 nan 0.000 0.533 207 I N -0.269 120.258 120.570 -0.071 0.000 2.656 207 I HA 0.529 4.698 4.170 -0.001 0.000 0.292 207 I C -0.384 175.726 176.117 -0.012 0.000 1.144 207 I CA -1.030 60.266 61.300 -0.006 0.000 1.038 207 I CB 2.392 40.397 38.000 0.009 0.000 1.244 207 I HN 0.086 nan 8.210 nan 0.000 0.420 208 C N 5.060 124.379 119.300 0.032 0.000 2.551 208 C HA 0.633 5.092 4.460 -0.001 0.000 0.332 208 C C -0.211 174.880 174.990 0.169 0.000 1.139 208 C CA -0.776 58.262 59.018 0.033 0.000 1.328 208 C CB 1.526 29.213 27.740 -0.088 0.000 1.903 208 C HN 0.450 nan 8.230 nan 0.000 0.459 209 V N 3.388 123.424 119.914 0.203 0.000 2.459 209 V HA 0.630 4.750 4.120 -0.001 0.000 0.295 209 V C -0.376 175.884 176.094 0.278 0.000 1.029 209 V CA -0.417 62.004 62.300 0.201 0.000 0.874 209 V CB 1.745 33.645 31.823 0.129 0.000 0.985 209 V HN 0.671 nan 8.190 nan 0.000 0.438 210 V N 4.103 124.129 119.914 0.186 0.000 2.349 210 V HA 0.399 4.519 4.120 -0.001 0.000 0.284 210 V C -0.387 175.771 176.094 0.107 0.000 1.014 210 V CA -0.676 61.708 62.300 0.140 0.000 0.826 210 V CB 1.466 33.374 31.823 0.142 0.000 1.009 210 V HN 0.827 nan 8.190 nan 0.000 0.431 211 D N 3.328 123.777 120.400 0.081 0.000 2.283 211 D HA 0.209 4.848 4.640 -0.001 0.000 0.248 211 D C 0.005 176.376 176.300 0.117 0.000 1.072 211 D CA 0.028 54.080 54.000 0.087 0.000 0.929 211 D CB 1.105 41.941 40.800 0.059 0.000 1.182 211 D HN 0.643 nan 8.370 nan 0.000 0.433 212 D N 1.116 121.591 120.400 0.126 0.000 2.737 212 D HA -0.246 4.394 4.640 -0.001 0.000 0.238 212 D C 0.739 177.148 176.300 0.181 0.000 1.157 212 D CA 0.277 54.355 54.000 0.131 0.000 0.694 212 D CB -1.072 39.786 40.800 0.098 0.000 1.021 212 D HN 0.368 nan 8.370 nan 0.000 0.420 213 F N 0.341 120.330 119.950 0.066 0.000 2.128 213 F HA -0.021 4.505 4.527 -0.002 0.000 0.295 213 F C 1.845 177.661 175.800 0.026 0.000 1.100 213 F CA 1.348 59.388 58.000 0.067 0.000 1.260 213 F CB 0.059 39.132 39.000 0.122 0.000 1.009 213 F HN 0.205 nan 8.300 nan 0.000 0.476 214 L N -0.877 120.253 121.223 -0.155 0.000 2.731 214 L HA 0.405 4.745 4.340 -0.001 0.000 0.240 214 L C 0.735 177.543 176.870 -0.103 0.000 1.120 214 L CA 0.204 54.866 54.840 -0.296 0.000 0.913 214 L CB -0.261 41.605 42.059 -0.322 0.000 1.213 214 L HN 0.252 nan 8.230 nan 0.000 0.515 215 G N 0.967 109.766 108.800 -0.002 0.000 2.699 215 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.686 215 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.686 215 G C 0.181 175.170 174.900 0.149 0.000 1.301 215 G CA 0.003 45.141 45.100 0.063 0.000 0.816 215 G HN 0.050 nan 8.290 nan 0.000 0.595 216 K N -0.025 120.510 120.400 0.225 0.000 2.020 216 K HA -0.165 4.155 4.320 -0.001 0.000 0.212 216 K C 2.323 179.080 176.600 0.261 0.000 1.050 216 K CA 2.184 58.673 56.287 0.337 0.000 0.929 216 K CB -0.214 32.403 32.500 0.196 0.000 0.714 216 K HN 0.660 nan 8.250 nan 0.000 0.443 217 E N -0.587 119.696 120.200 0.139 0.000 2.085 217 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 217 E C 1.535 178.192 176.600 0.094 0.000 0.994 217 E CA 1.826 58.284 56.400 0.097 0.000 0.801 217 E CB 0.069 29.801 29.700 0.053 0.000 0.743 217 E HN 0.286 nan 8.360 nan 0.000 0.453 218 T N -0.635 113.961 114.554 0.070 0.000 2.896 218 T HA 0.005 4.354 4.350 -0.001 0.000 0.263 218 T C 1.634 176.377 174.700 0.072 0.000 1.050 218 T CA 0.850 62.968 62.100 0.031 0.000 1.140 218 T CB -0.219 68.623 68.868 -0.043 0.000 0.877 218 T HN 0.374 nan 8.240 nan 0.000 0.457 219 G N 0.692 109.567 108.800 0.125 0.000 2.408 219 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 219 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 219 G C 1.501 176.613 174.900 0.353 0.000 1.150 219 G CA 0.641 45.812 45.100 0.117 0.000 0.776 219 G HN 0.411 nan 8.290 nan 0.000 0.542 220 Q N -0.706 119.371 119.800 0.462 0.000 2.123 220 Q HA -0.054 4.285 4.340 -0.001 0.000 0.199 220 Q C 2.536 178.653 176.000 0.195 0.000 0.966 220 Q CA 1.516 57.531 55.803 0.353 0.000 0.845 220 Q CB -0.100 28.760 28.738 0.203 0.000 0.907 220 Q HN 0.532 nan 8.270 nan 0.000 0.439 221 Q N 0.293 120.176 119.800 0.139 0.000 2.079 221 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 221 Q C 1.631 177.674 176.000 0.071 0.000 0.974 221 Q CA 1.524 57.375 55.803 0.080 0.000 0.840 221 Q CB -0.182 28.586 28.738 0.050 0.000 0.898 221 Q HN 0.505 nan 8.270 nan 0.000 0.430 222 I N -0.062 120.560 120.570 0.087 0.000 2.226 222 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 222 I C 2.153 178.314 176.117 0.073 0.000 1.100 222 I CA 1.170 62.514 61.300 0.073 0.000 1.374 222 I CB -0.690 37.377 38.000 0.111 0.000 1.057 222 I HN 0.425 nan 8.210 nan 0.000 0.413 223 G N 0.413 109.288 108.800 0.125 0.000 2.440 223 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 223 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 223 G C 1.308 176.212 174.900 0.008 0.000 1.154 223 G CA 0.977 46.129 45.100 0.086 0.000 0.767 223 G HN 0.301 nan 8.290 nan 0.000 0.552 224 D N 0.614 121.040 120.400 0.043 0.000 2.117 224 D HA -0.061 4.579 4.640 -0.001 0.000 0.198 224 D C 2.428 178.733 176.300 0.009 0.000 0.982 224 D CA 0.927 54.943 54.000 0.025 0.000 0.828 224 D CB -0.186 40.637 40.800 0.038 0.000 0.967 224 D HN 0.459 nan 8.370 nan 0.000 0.464 225 E N 0.375 120.582 120.200 0.011 0.000 2.077 225 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 225 E C 2.329 178.933 176.600 0.007 0.000 0.989 225 E CA 0.488 56.894 56.400 0.011 0.000 0.800 225 E CB 0.125 29.830 29.700 0.009 0.000 0.746 225 E HN 0.042 nan 8.360 nan 0.000 0.452 226 V N 1.181 121.074 119.914 -0.035 0.000 2.295 226 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 226 V C 2.232 178.271 176.094 -0.091 0.000 1.049 226 V CA 1.753 64.012 62.300 -0.069 0.000 1.024 226 V CB -0.392 31.294 31.823 -0.227 0.000 0.648 226 V HN 0.197 nan 8.190 nan 0.000 0.447 227 R N -0.302 120.091 120.500 -0.178 0.000 2.148 227 R HA -0.063 4.277 4.340 -0.001 0.000 0.227 227 R C 2.326 178.669 176.300 0.071 0.000 1.103 227 R CA 1.216 57.278 56.100 -0.063 0.000 0.983 227 R CB -0.416 29.869 30.300 -0.025 0.000 0.874 227 R HN 0.557 nan 8.270 nan 0.000 0.451 228 A N 1.195 124.050 122.820 0.059 0.000 1.897 228 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 228 A C 2.128 179.786 177.584 0.124 0.000 1.181 228 A CA 0.881 52.961 52.037 0.070 0.000 0.620 228 A CB -0.418 18.610 19.000 0.047 0.000 0.821 228 A HN 0.152 nan 8.150 nan 0.000 0.443 229 L N -1.296 120.028 121.223 0.169 0.000 2.079 229 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 229 L C 2.643 179.777 176.870 0.440 0.000 1.081 229 L CA 1.903 56.885 54.840 0.236 0.000 0.752 229 L CB -0.778 41.397 42.059 0.194 0.000 0.896 229 L HN 0.656 nan 8.230 nan 0.000 0.433 230 H N 0.030 119.317 119.070 0.361 0.000 2.299 230 H HA -0.177 4.378 4.556 -0.001 0.000 0.302 230 H C 1.631 177.037 175.328 0.131 0.000 1.078 230 H CA 1.456 57.633 56.048 0.216 0.000 1.323 230 H CB 0.335 30.066 29.762 -0.052 0.000 1.381 230 H HN 0.286 nan 8.280 nan 0.000 0.498 231 D N -0.186 120.233 120.400 0.031 0.000 2.264 231 D HA -0.104 4.536 4.640 -0.001 0.000 0.208 231 D C 1.898 178.204 176.300 0.010 0.000 0.966 231 D CA 1.538 55.493 54.000 -0.074 0.000 0.864 231 D CB -0.276 40.497 40.800 -0.046 0.000 0.933 231 D HN 0.551 nan 8.370 nan 0.000 0.499 232 T N -3.480 111.120 114.554 0.078 0.000 3.107 232 T HA 0.355 4.704 4.350 -0.001 0.000 0.249 232 T C 1.497 176.256 174.700 0.098 0.000 1.096 232 T CA 0.330 62.474 62.100 0.073 0.000 1.012 232 T CB 0.342 69.252 68.868 0.070 0.000 0.977 232 T HN 0.160 nan 8.240 nan 0.000 0.527 233 G N 2.104 110.993 108.800 0.148 0.000 2.198 233 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 233 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 233 G C 0.829 175.836 174.900 0.179 0.000 1.042 233 G CA 0.213 45.415 45.100 0.171 0.000 0.791 233 G HN 0.444 nan 8.290 nan 0.000 0.502 234 K N -1.010 119.518 120.400 0.213 0.000 2.305 234 K HA 0.187 4.506 4.320 -0.001 0.000 0.199 234 K C 1.024 177.653 176.600 0.047 0.000 1.047 234 K CA 0.279 56.623 56.287 0.094 0.000 0.976 234 K CB 0.061 32.572 32.500 0.018 0.000 0.765 234 K HN 0.453 nan 8.250 nan 0.000 0.474 235 F N 1.676 121.667 119.950 0.069 0.000 2.406 235 F HA 0.011 4.538 4.527 -0.001 0.000 0.327 235 F C 1.752 177.572 175.800 0.033 0.000 1.153 235 F CA -0.415 57.604 58.000 0.032 0.000 1.218 235 F CB 0.287 39.299 39.000 0.019 0.000 1.215 235 F HN -0.081 nan 8.300 nan 0.000 0.570 236 T N -2.155 112.514 114.554 0.193 0.000 2.698 236 T HA 0.095 4.444 4.350 -0.001 0.000 0.295 236 T C 0.478 175.254 174.700 0.126 0.000 1.007 236 T CA -0.582 61.591 62.100 0.122 0.000 0.980 236 T CB 0.506 69.422 68.868 0.080 0.000 1.036 236 T HN 0.459 nan 8.240 nan 0.000 0.526 237 D N 0.113 120.561 120.400 0.081 0.000 2.347 237 D HA 0.339 4.978 4.640 -0.001 0.000 0.213 237 D C 1.009 177.328 176.300 0.031 0.000 0.985 237 D CA 1.228 55.265 54.000 0.062 0.000 0.879 237 D CB -0.308 40.521 40.800 0.049 0.000 0.919 237 D HN 1.084 nan 8.370 nan 0.000 0.526 238 G N 0.716 109.528 108.800 0.020 0.000 2.742 238 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.686 238 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.686 238 G C -0.704 174.186 174.900 -0.016 0.000 1.220 238 G CA -0.956 44.134 45.100 -0.017 0.000 0.783 238 G HN 0.127 nan 8.290 nan 0.000 0.646 239 Q N -0.059 119.720 119.800 -0.035 0.000 2.286 239 Q HA 0.290 4.629 4.340 -0.001 0.000 0.290 239 Q C 0.506 176.484 176.000 -0.037 0.000 1.049 239 Q CA -0.565 55.217 55.803 -0.035 0.000 0.923 239 Q CB 0.543 29.244 28.738 -0.062 0.000 1.183 239 Q HN 0.876 nan 8.270 nan 0.000 0.383 240 L N 6.003 127.209 121.223 -0.027 0.000 2.565 240 L HA -0.014 4.325 4.340 -0.001 0.000 0.275 240 L C 0.178 177.026 176.870 -0.038 0.000 1.137 240 L CA 0.559 55.385 54.840 -0.024 0.000 0.915 240 L CB 0.656 42.706 42.059 -0.014 0.000 1.232 240 L HN 0.731 nan 8.230 nan 0.000 0.473 241 V N 2.710 122.603 119.914 -0.035 0.000 2.374 241 V HA 0.115 4.235 4.120 -0.001 0.000 0.241 241 V C 0.933 177.011 176.094 -0.028 0.000 1.034 241 V CA 0.868 63.144 62.300 -0.041 0.000 1.037 241 V CB 0.062 31.866 31.823 -0.032 0.000 0.682 241 V HN 0.773 nan 8.190 nan 0.000 0.463 242 S N 0.155 115.845 115.700 -0.017 0.000 2.733 242 S HA 0.343 4.812 4.470 -0.001 0.000 0.307 242 S C -0.013 174.583 174.600 -0.007 0.000 1.127 242 S CA -0.405 57.788 58.200 -0.011 0.000 1.097 242 S CB 1.381 64.578 63.200 -0.005 0.000 1.003 242 S HN 0.475 nan 8.310 nan 0.000 0.477 243 Q N 3.886 123.681 119.800 -0.008 0.000 2.296 243 Q HA 0.238 4.577 4.340 -0.001 0.000 0.273 243 Q C -0.095 175.904 176.000 -0.002 0.000 0.900 243 Q CA 0.019 55.819 55.803 -0.005 0.000 0.993 243 Q CB 0.032 28.766 28.738 -0.007 0.000 1.132 243 Q HN 0.271 nan 8.270 nan 0.000 0.439 244 K N -0.413 119.986 120.400 -0.001 0.000 2.132 244 K HA 0.447 4.767 4.320 -0.001 0.000 0.241 244 K C 1.377 177.978 176.600 0.002 0.000 1.000 244 K CA 0.356 56.643 56.287 0.000 0.000 0.911 244 K CB 0.434 32.934 32.500 -0.000 0.000 1.093 244 K HN 0.268 nan 8.250 nan 0.000 0.460 245 S N 1.093 116.794 115.700 0.002 0.000 2.557 245 S HA -0.308 4.161 4.470 -0.001 0.000 0.344 245 S C 0.850 175.451 174.600 0.003 0.000 1.291 245 S CA 2.749 60.950 58.200 0.002 0.000 1.306 245 S CB -0.963 62.238 63.200 0.002 0.000 1.335 245 S HN 0.744 nan 8.310 nan 0.000 0.466 246 D N 0.500 120.902 120.400 0.004 0.000 2.500 246 D HA 0.461 5.101 4.640 -0.001 0.000 0.219 246 D C 1.067 177.370 176.300 0.005 0.000 1.137 246 D CA 0.491 54.493 54.000 0.004 0.000 0.946 246 D CB 0.301 41.103 40.800 0.005 0.000 1.022 246 D HN 0.349 nan 8.370 nan 0.000 0.518 247 S N 1.411 117.114 115.700 0.005 0.000 2.693 247 S HA -0.109 4.360 4.470 -0.001 0.000 0.243 247 S C 1.863 176.467 174.600 0.007 0.000 0.973 247 S CA 0.673 58.877 58.200 0.006 0.000 0.969 247 S CB -0.538 62.666 63.200 0.006 0.000 0.771 247 S HN 0.437 nan 8.310 nan 0.000 0.542 248 S N 0.959 116.663 115.700 0.007 0.000 2.470 248 S HA 0.345 4.814 4.470 -0.001 0.000 0.225 248 S C 1.590 176.196 174.600 0.009 0.000 1.006 248 S CA 0.801 59.006 58.200 0.009 0.000 0.934 248 S CB -0.436 62.768 63.200 0.008 0.000 0.778 248 S HN 0.791 nan 8.310 nan 0.000 0.517 249 K N 1.825 122.230 120.400 0.008 0.000 2.832 249 K HA 0.442 4.761 4.320 -0.001 0.000 0.211 249 K C -0.638 175.967 176.600 0.008 0.000 1.112 249 K CA -0.463 55.830 56.287 0.009 0.000 1.108 249 K CB -0.547 31.958 32.500 0.008 0.000 0.899 249 K HN 0.297 nan 8.250 nan 0.000 0.464 250 D N 0.258 120.663 120.400 0.007 0.000 2.382 250 D HA 0.322 4.961 4.640 -0.001 0.000 0.245 250 D C -0.264 176.039 176.300 0.005 0.000 1.120 250 D CA -0.152 53.851 54.000 0.005 0.000 0.890 250 D CB 1.026 41.829 40.800 0.005 0.000 1.201 250 D HN 0.393 nan 8.370 nan 0.000 0.433 251 I N 2.602 123.173 120.570 0.002 0.000 2.354 251 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 251 I C 0.636 176.751 176.117 -0.004 0.000 0.989 251 I CA -0.478 60.823 61.300 0.002 0.000 1.188 251 I CB 1.130 39.132 38.000 0.003 0.000 1.342 251 I HN -0.026 nan 8.210 nan 0.000 0.457 252 R N 3.463 123.961 120.500 -0.004 0.000 2.664 252 R HA 0.707 5.046 4.340 -0.001 0.000 0.286 252 R C 0.325 176.614 176.300 -0.018 0.000 0.967 252 R CA -0.615 55.478 56.100 -0.012 0.000 0.933 252 R CB 2.061 32.358 30.300 -0.005 0.000 1.146 252 R HN 0.802 nan 8.270 nan 0.000 0.468 253 G N 0.471 109.251 108.800 -0.033 0.000 3.410 253 G HA2 0.017 3.977 3.960 -0.001 0.000 0.189 253 G HA3 0.017 3.977 3.960 -0.001 0.000 0.189 253 G C -0.687 174.142 174.900 -0.118 0.000 1.404 253 G CA -0.457 44.621 45.100 -0.036 0.000 0.898 253 G HN 0.758 nan 8.290 nan 0.000 0.650 254 D N 0.991 121.245 120.400 -0.244 0.000 2.583 254 D HA 0.017 4.656 4.640 -0.001 0.000 0.232 254 D C -0.466 175.681 176.300 -0.255 0.000 1.128 254 D CA 0.701 54.382 54.000 -0.533 0.000 0.859 254 D CB 0.756 41.023 40.800 -0.888 0.000 1.169 254 D HN 0.178 nan 8.370 nan 0.000 0.481 255 K N 2.308 122.579 120.400 -0.215 0.000 2.156 255 K HA 0.644 4.963 4.320 -0.001 0.000 0.254 255 K C 0.167 176.847 176.600 0.134 0.000 0.950 255 K CA -0.892 55.386 56.287 -0.014 0.000 0.849 255 K CB 1.958 34.451 32.500 -0.012 0.000 1.100 255 K HN 0.576 nan 8.250 nan 0.000 0.434 256 I N -2.553 118.094 120.570 0.129 0.000 3.191 256 I HA 0.673 4.842 4.170 -0.001 0.000 0.313 256 I C -0.991 174.940 176.117 -0.310 0.000 1.193 256 I CA -0.729 60.526 61.300 -0.075 0.000 0.968 256 I CB 2.656 40.509 38.000 -0.245 0.000 1.262 256 I HN 0.532 nan 8.210 nan 0.000 0.456 257 T N 1.427 115.623 114.554 -0.596 0.000 3.159 257 T HA 0.422 4.771 4.350 -0.001 0.000 0.343 257 T C -2.409 171.985 174.700 -0.511 0.000 1.364 257 T CA -0.264 61.517 62.100 -0.531 0.000 1.102 257 T CB 0.722 69.153 68.868 -0.729 0.000 1.263 257 T HN 0.611 nan 8.240 nan 0.000 0.477 258 W N 5.260 126.478 121.300 -0.136 0.000 2.338 258 W HA 0.646 5.306 4.660 -0.001 0.000 0.307 258 W C -0.005 176.459 176.519 -0.092 0.000 1.167 258 W CA -0.896 56.400 57.345 -0.083 0.000 1.208 258 W CB 0.754 30.192 29.460 -0.037 0.000 1.228 258 W HN 0.370 nan 8.180 nan 0.000 0.499 259 I N 3.004 123.636 120.570 0.104 0.000 2.433 259 I HA 0.073 4.242 4.170 -0.001 0.000 0.292 259 I C 1.027 177.185 176.117 0.068 0.000 1.001 259 I CA -0.967 60.356 61.300 0.038 0.000 1.119 259 I CB 1.673 39.650 38.000 -0.038 0.000 1.289 259 I HN 0.656 nan 8.210 nan 0.000 0.438 260 E N 4.322 124.552 120.200 0.050 0.000 2.318 260 E HA 0.096 4.446 4.350 -0.001 0.000 0.193 260 E C 1.372 177.984 176.600 0.020 0.000 0.998 260 E CA 1.110 57.535 56.400 0.041 0.000 0.859 260 E CB 0.313 30.032 29.700 0.031 0.000 0.812 260 E HN 0.975 nan 8.360 nan 0.000 0.492 261 G N 0.988 109.793 108.800 0.008 0.000 2.213 261 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.236 261 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.236 261 G C 0.954 175.853 174.900 -0.002 0.000 0.991 261 G CA 0.391 45.490 45.100 -0.003 0.000 0.629 261 G HN 0.294 nan 8.290 nan 0.000 0.517 262 K N 0.441 120.842 120.400 0.002 0.000 2.358 262 K HA 0.283 4.602 4.320 -0.001 0.000 0.197 262 K C 0.210 176.811 176.600 0.002 0.000 1.025 262 K CA -0.098 56.190 56.287 0.002 0.000 1.104 262 K CB 0.527 33.029 32.500 0.004 0.000 0.855 262 K HN 0.411 nan 8.250 nan 0.000 0.531 263 E N 2.782 122.983 120.200 0.002 0.000 2.373 263 E HA 0.047 4.396 4.350 -0.001 0.000 0.267 263 E C -2.377 174.224 176.600 0.001 0.000 1.032 263 E CA -1.982 54.419 56.400 0.002 0.000 0.889 263 E CB 0.158 29.859 29.700 0.001 0.000 0.984 263 E HN 0.007 nan 8.360 nan 0.000 0.425 264 P HA 0.016 nan 4.420 nan 0.000 0.268 264 P C 0.405 177.708 177.300 0.006 0.000 1.204 264 P CA 0.420 63.523 63.100 0.004 0.000 0.768 264 P CB 0.834 32.538 31.700 0.006 0.000 0.842 265 G N 2.067 110.870 108.800 0.005 0.000 2.143 265 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.249 265 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.249 265 G C 0.397 175.300 174.900 0.005 0.000 0.981 265 G CA 0.036 45.141 45.100 0.008 0.000 0.665 265 G HN 0.592 nan 8.290 nan 0.000 0.528 266 C N -0.197 119.102 119.300 -0.001 0.000 3.365 266 C HA 0.413 4.872 4.460 -0.001 0.000 0.266 266 C C 1.919 176.903 174.990 -0.011 0.000 1.631 266 C CA -0.016 58.998 59.018 -0.007 0.000 1.789 266 C CB 0.203 27.936 27.740 -0.011 0.000 3.088 266 C HN 0.523 nan 8.230 nan 0.000 0.547 267 E N 1.648 121.843 120.200 -0.009 0.000 2.070 267 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 267 E C 2.025 178.613 176.600 -0.021 0.000 1.004 267 E CA 2.193 58.586 56.400 -0.012 0.000 0.805 267 E CB -0.311 29.384 29.700 -0.009 0.000 0.744 267 E HN 0.566 nan 8.360 nan 0.000 0.451 268 T N 0.420 114.962 114.554 -0.021 0.000 2.867 268 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 268 T C 1.955 176.624 174.700 -0.051 0.000 1.057 268 T CA 0.829 62.909 62.100 -0.034 0.000 1.136 268 T CB -0.184 68.672 68.868 -0.020 0.000 0.874 268 T HN 0.079 nan 8.240 nan 0.000 0.466 269 I N 1.457 122.004 120.570 -0.039 0.000 2.252 269 I HA -0.065 4.104 4.170 -0.001 0.000 0.245 269 I C 2.940 179.025 176.117 -0.054 0.000 1.102 269 I CA 1.214 62.485 61.300 -0.049 0.000 1.385 269 I CB -0.684 37.295 38.000 -0.035 0.000 1.064 269 I HN 0.319 nan 8.210 nan 0.000 0.414 270 G N 0.836 109.614 108.800 -0.037 0.000 2.442 270 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 270 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 270 G C 1.754 176.633 174.900 -0.035 0.000 1.141 270 G CA 0.544 45.627 45.100 -0.028 0.000 0.763 270 G HN 0.332 nan 8.290 nan 0.000 0.554 271 L N -0.260 120.935 121.223 -0.048 0.000 2.093 271 L HA 0.081 4.421 4.340 -0.001 0.000 0.208 271 L C 2.578 179.400 176.870 -0.080 0.000 1.085 271 L CA 0.911 55.715 54.840 -0.060 0.000 0.755 271 L CB -0.131 41.887 42.059 -0.069 0.000 0.904 271 L HN 0.257 nan 8.230 nan 0.000 0.435 272 L N -0.395 120.761 121.223 -0.111 0.000 2.056 272 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 272 L C 2.304 179.137 176.870 -0.062 0.000 1.078 272 L CA 1.885 56.636 54.840 -0.150 0.000 0.749 272 L CB -0.367 41.535 42.059 -0.262 0.000 0.901 272 L HN 0.257 nan 8.230 nan 0.000 0.433 273 M N -1.309 118.261 119.600 -0.050 0.000 2.159 273 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 273 M C 2.231 178.551 176.300 0.035 0.000 1.063 273 M CA 1.804 57.098 55.300 -0.010 0.000 1.110 273 M CB -0.388 32.202 32.600 -0.018 0.000 1.374 273 M HN 0.223 nan 8.290 nan 0.000 0.411 274 S N -0.043 115.665 115.700 0.014 0.000 2.402 274 S HA -0.069 4.400 4.470 -0.001 0.000 0.229 274 S C 2.042 176.662 174.600 0.032 0.000 1.021 274 S CA 1.299 59.511 58.200 0.021 0.000 0.974 274 S CB -0.133 63.066 63.200 -0.002 0.000 0.800 274 S HN 0.411 nan 8.310 nan 0.000 0.484 275 S N 1.604 117.328 115.700 0.039 0.000 2.387 275 S HA 0.057 4.527 4.470 -0.001 0.000 0.226 275 S C 1.857 176.586 174.600 0.215 0.000 1.026 275 S CA 0.975 59.235 58.200 0.100 0.000 0.972 275 S CB -0.268 62.962 63.200 0.049 0.000 0.814 275 S HN 0.439 nan 8.310 nan 0.000 0.477 276 M N 1.303 121.012 119.600 0.181 0.000 2.132 276 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 276 M C 1.602 177.978 176.300 0.126 0.000 1.065 276 M CA 1.176 56.572 55.300 0.161 0.000 1.122 276 M CB -0.527 32.157 32.600 0.141 0.000 1.365 276 M HN 0.094 nan 8.290 nan 0.000 0.411 277 D N 0.744 121.229 120.400 0.142 0.000 2.123 277 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 277 D C 1.604 177.875 176.300 -0.049 0.000 0.992 277 D CA 1.258 55.315 54.000 0.095 0.000 0.833 277 D CB -0.469 40.401 40.800 0.117 0.000 0.954 277 D HN 0.295 nan 8.370 nan 0.000 0.455 278 D N 0.202 120.562 120.400 -0.067 0.000 2.117 278 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 278 D C 2.386 178.492 176.300 -0.323 0.000 0.987 278 D CA 0.362 54.222 54.000 -0.234 0.000 0.829 278 D CB -0.320 40.380 40.800 -0.166 0.000 0.961 278 D HN 0.227 nan 8.370 nan 0.000 0.460 279 L N 0.485 121.657 121.223 -0.085 0.000 2.017 279 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 279 L C 2.449 179.240 176.870 -0.133 0.000 1.073 279 L CA 0.630 55.457 54.840 -0.021 0.000 0.745 279 L CB -0.219 41.880 42.059 0.067 0.000 0.894 279 L HN 0.050 nan 8.230 nan 0.000 0.432 280 I N -0.212 120.224 120.570 -0.223 0.000 2.179 280 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 280 I C 2.695 178.700 176.117 -0.187 0.000 1.088 280 I CA 1.432 62.536 61.300 -0.326 0.000 1.357 280 I CB -1.108 36.483 38.000 -0.682 0.000 1.051 280 I HN 0.347 nan 8.210 nan 0.000 0.409 281 R N 0.332 120.730 120.500 -0.170 0.000 2.096 281 R HA -0.226 4.113 4.340 -0.001 0.000 0.240 281 R C 2.321 178.600 176.300 -0.037 0.000 1.139 281 R CA 1.920 57.953 56.100 -0.112 0.000 0.952 281 R CB -0.409 29.792 30.300 -0.165 0.000 0.854 281 R HN 0.487 nan 8.270 nan 0.000 0.436 282 H N -1.793 117.255 119.070 -0.036 0.000 2.521 282 H HA -0.053 4.502 4.556 -0.001 0.000 0.286 282 H C 1.291 176.592 175.328 -0.045 0.000 1.034 282 H CA 0.704 56.733 56.048 -0.030 0.000 1.278 282 H CB 0.155 29.903 29.762 -0.024 0.000 1.386 282 H HN 0.273 nan 8.280 nan 0.000 0.567 283 C N 1.364 120.687 119.300 0.038 0.000 2.559 283 C HA 0.058 4.518 4.460 -0.001 0.000 0.300 283 C C 0.873 175.868 174.990 0.009 0.000 1.288 283 C CA -0.850 58.159 59.018 -0.015 0.000 1.699 283 C CB -2.230 25.447 27.740 -0.105 0.000 1.819 283 C HN 0.432 nan 8.230 nan 0.000 0.600 284 N N 1.230 119.947 118.700 0.029 0.000 2.414 284 N HA 0.315 5.054 4.740 -0.001 0.000 0.268 284 N C 1.221 176.756 175.510 0.041 0.000 1.286 284 N CA 1.603 54.676 53.050 0.039 0.000 0.896 284 N CB 0.105 38.617 38.487 0.043 0.000 1.093 284 N HN 0.570 nan 8.380 nan 0.000 0.480 285 G N 3.186 112.019 108.800 0.054 0.000 2.148 285 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 285 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 285 G C 0.723 175.644 174.900 0.035 0.000 0.981 285 G CA 0.611 45.737 45.100 0.045 0.000 0.670 285 G HN 0.656 nan 8.290 nan 0.000 0.528 286 K N -0.961 119.466 120.400 0.045 0.000 2.425 286 K HA 0.320 4.639 4.320 -0.001 0.000 0.201 286 K C 0.840 177.485 176.600 0.075 0.000 1.128 286 K CA -0.236 56.072 56.287 0.036 0.000 1.000 286 K CB 0.683 33.191 32.500 0.013 0.000 0.961 286 K HN 0.344 nan 8.250 nan 0.000 0.555 287 L N 2.223 123.528 121.223 0.138 0.000 2.334 287 L HA 0.179 4.518 4.340 -0.001 0.000 0.286 287 L C 0.944 178.015 176.870 0.335 0.000 1.108 287 L CA -0.081 54.949 54.840 0.316 0.000 0.875 287 L CB -0.013 42.258 42.059 0.354 0.000 1.246 287 L HN 0.344 nan 8.230 nan 0.000 0.439 288 G N 3.074 111.989 108.800 0.192 0.000 2.582 288 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.288 288 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.288 288 G C 0.542 175.317 174.900 -0.209 0.000 1.247 288 G CA 0.280 45.287 45.100 -0.156 0.000 0.972 288 G HN 0.745 nan 8.290 nan 0.000 0.557 289 S N -0.781 114.652 115.700 -0.444 0.000 2.575 289 S HA 0.479 4.949 4.470 -0.001 0.000 0.237 289 S C 0.450 174.929 174.600 -0.201 0.000 0.975 289 S CA -0.155 57.886 58.200 -0.265 0.000 0.960 289 S CB 0.012 63.063 63.200 -0.248 0.000 0.822 289 S HN 0.605 nan 8.310 nan 0.000 0.472 290 Y N 2.226 122.529 120.300 0.004 0.000 2.379 290 Y HA 0.375 4.924 4.550 -0.001 0.000 0.337 290 Y C 0.747 176.679 175.900 0.052 0.000 1.238 290 Y CA -0.466 57.654 58.100 0.035 0.000 1.405 290 Y CB 0.609 39.111 38.460 0.069 0.000 1.310 290 Y HN 0.114 nan 8.280 nan 0.000 0.569 291 K N 3.481 124.031 120.400 0.250 0.000 2.621 291 K HA 0.403 4.722 4.320 -0.001 0.000 0.233 291 K C -1.643 175.056 176.600 0.164 0.000 0.972 291 K CA -0.314 56.068 56.287 0.159 0.000 0.988 291 K CB 0.238 32.804 32.500 0.110 0.000 1.187 291 K HN 0.647 nan 8.250 nan 0.000 0.471 292 I N 4.723 125.389 120.570 0.160 0.000 2.436 292 I HA -0.009 4.160 4.170 -0.001 0.000 0.289 292 I C 1.138 177.351 176.117 0.159 0.000 1.083 292 I CA -0.229 61.176 61.300 0.175 0.000 1.372 292 I CB 0.581 38.677 38.000 0.160 0.000 1.408 292 I HN 0.696 nan 8.210 nan 0.000 0.516 293 N N 4.969 123.775 118.700 0.176 0.000 2.197 293 N HA 0.221 4.960 4.740 -0.001 0.000 0.201 293 N C 0.186 175.792 175.510 0.160 0.000 1.148 293 N CA 0.015 53.146 53.050 0.135 0.000 0.883 293 N CB 1.316 39.859 38.487 0.093 0.000 1.012 293 N HN 0.632 nan 8.380 nan 0.000 0.507 294 G N -0.016 108.939 108.800 0.257 0.000 2.495 294 G HA2 0.557 4.516 3.960 -0.001 0.000 0.294 294 G HA3 0.557 4.516 3.960 -0.001 0.000 0.294 294 G C -1.759 173.395 174.900 0.424 0.000 1.397 294 G CA -0.895 44.376 45.100 0.285 0.000 0.790 294 G HN 0.477 nan 8.290 nan 0.000 0.486 295 R N -1.919 118.778 120.500 0.328 0.000 2.795 295 R HA 0.836 5.175 4.340 -0.001 0.000 0.268 295 R C 0.055 176.501 176.300 0.244 0.000 1.041 295 R CA -0.353 55.807 56.100 0.100 0.000 0.927 295 R CB 0.967 31.035 30.300 -0.387 0.000 1.235 295 R HN 0.834 nan 8.270 nan 0.000 0.463 296 T N -1.414 113.195 114.554 0.091 0.000 2.810 296 T HA 0.380 4.729 4.350 -0.001 0.000 0.277 296 T C 0.118 174.898 174.700 0.134 0.000 0.973 296 T CA -0.847 61.379 62.100 0.211 0.000 0.949 296 T CB 0.797 69.834 68.868 0.281 0.000 1.075 296 T HN 0.509 nan 8.240 nan 0.000 0.537 297 K N -0.020 120.493 120.400 0.188 0.000 2.132 297 K HA 0.556 4.875 4.320 -0.001 0.000 0.240 297 K C 0.194 176.952 176.600 0.264 0.000 1.036 297 K CA -0.631 55.775 56.287 0.200 0.000 0.888 297 K CB 0.268 32.918 32.500 0.250 0.000 1.071 297 K HN 0.798 nan 8.250 nan 0.000 0.502 298 A N 1.611 124.515 122.820 0.141 0.000 2.366 298 A HA 0.232 4.552 4.320 -0.001 0.000 0.272 298 A C -0.386 177.171 177.584 -0.046 0.000 1.135 298 A CA -0.268 51.773 52.037 0.007 0.000 0.804 298 A CB 0.025 18.986 19.000 -0.064 0.000 1.064 298 A HN 0.731 nan 8.150 nan 0.000 0.499 299 M N 4.621 124.065 119.600 -0.260 0.000 2.061 299 M HA 0.425 4.904 4.480 -0.001 0.000 0.346 299 M C -1.455 174.586 176.300 -0.431 0.000 1.112 299 M CA -0.420 54.480 55.300 -0.667 0.000 1.021 299 M CB 0.510 32.565 32.600 -0.910 0.000 1.530 299 M HN 0.376 nan 8.290 nan 0.000 0.437 300 V N 5.064 124.747 119.914 -0.386 0.000 2.406 300 V HA 0.653 4.772 4.120 -0.001 0.000 0.272 300 V C 0.257 176.326 176.094 -0.042 0.000 1.043 300 V CA -0.530 61.663 62.300 -0.179 0.000 0.915 300 V CB 0.692 32.416 31.823 -0.165 0.000 0.988 300 V HN 0.913 nan 8.190 nan 0.000 0.466 301 A N 4.112 126.979 122.820 0.078 0.000 2.350 301 A HA 0.710 5.029 4.320 -0.001 0.000 0.324 301 A C -0.499 177.171 177.584 0.144 0.000 1.118 301 A CA -0.487 51.605 52.037 0.092 0.000 0.783 301 A CB 1.585 20.549 19.000 -0.060 0.000 1.236 301 A HN 1.001 nan 8.150 nan 0.000 0.457 302 C N 3.071 122.327 119.300 -0.073 0.000 2.455 302 C HA 0.650 5.109 4.460 -0.001 0.000 0.321 302 C C -1.318 173.427 174.990 -0.408 0.000 1.102 302 C CA -0.844 57.954 59.018 -0.367 0.000 1.413 302 C CB -1.443 25.811 27.740 -0.810 0.000 1.952 302 C HN 0.698 nan 8.230 nan 0.000 0.428 303 Y N 7.242 127.395 120.300 -0.245 0.000 2.486 303 Y HA 0.245 4.795 4.550 -0.001 0.000 0.348 303 Y C -0.816 174.958 175.900 -0.210 0.000 1.000 303 Y CA -1.529 56.475 58.100 -0.160 0.000 1.253 303 Y CB 0.834 39.229 38.460 -0.107 0.000 1.140 303 Y HN 0.600 nan 8.280 nan 0.000 0.526 304 P HA -0.142 nan 4.420 nan 0.000 0.223 304 P C 0.871 178.165 177.300 -0.010 0.000 1.144 304 P CA 1.850 64.899 63.100 -0.084 0.000 0.783 304 P CB 0.391 32.058 31.700 -0.055 0.000 0.771 305 G N 0.993 109.807 108.800 0.024 0.000 2.130 305 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 305 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 305 G C 0.264 175.182 174.900 0.031 0.000 0.999 305 G CA 0.159 45.284 45.100 0.042 0.000 0.686 305 G HN 0.542 nan 8.290 nan 0.000 0.515 306 N N 0.331 119.035 118.700 0.007 0.000 2.320 306 N HA 0.427 5.166 4.740 -0.001 0.000 0.237 306 N C 1.472 176.975 175.510 -0.012 0.000 1.129 306 N CA 0.209 53.275 53.050 0.027 0.000 0.854 306 N CB 0.083 38.586 38.487 0.026 0.000 1.083 306 N HN 1.568 nan 8.380 nan 0.000 0.504 307 G N -0.211 108.474 108.800 -0.191 0.000 2.159 307 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.256 307 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.256 307 G C 0.151 174.915 174.900 -0.226 0.000 0.977 307 G CA 0.604 45.465 45.100 -0.398 0.000 0.652 307 G HN 0.790 nan 8.290 nan 0.000 0.531 308 T N -1.428 113.061 114.554 -0.108 0.000 2.913 308 T HA 0.769 5.119 4.350 -0.001 0.000 0.287 308 T C 0.858 175.576 174.700 0.030 0.000 1.008 308 T CA 0.520 62.614 62.100 -0.010 0.000 1.067 308 T CB 2.493 71.389 68.868 0.046 0.000 0.996 308 T HN 1.426 nan 8.240 nan 0.000 0.513 309 G N -0.089 108.751 108.800 0.066 0.000 3.214 309 G HA2 0.561 4.521 3.960 -0.001 0.000 0.188 309 G HA3 0.561 4.521 3.960 -0.001 0.000 0.188 309 G C -1.995 173.063 174.900 0.263 0.000 1.126 309 G CA -0.968 44.169 45.100 0.061 0.000 0.796 309 G HN 0.774 nan 8.290 nan 0.000 0.631 310 Y N 0.505 120.854 120.300 0.082 0.000 2.361 310 Y HA 0.440 4.990 4.550 -0.001 0.000 0.328 310 Y C 0.407 176.367 175.900 0.100 0.000 1.044 310 Y CA -1.099 57.081 58.100 0.132 0.000 1.085 310 Y CB 1.771 40.361 38.460 0.216 0.000 1.194 310 Y HN 0.592 nan 8.280 nan 0.000 0.438 311 V N 3.614 123.543 119.914 0.024 0.000 3.209 311 V HA 0.168 4.287 4.120 -0.001 0.000 0.305 311 V C 0.461 176.749 176.094 0.325 0.000 1.127 311 V CA -0.634 61.729 62.300 0.105 0.000 1.235 311 V CB 0.502 32.312 31.823 -0.023 0.000 0.987 311 V HN 0.943 nan 8.190 nan 0.000 0.499 312 R N 3.989 124.614 120.500 0.209 0.000 2.538 312 R HA 0.191 4.530 4.340 -0.001 0.000 0.282 312 R C -0.091 176.336 176.300 0.212 0.000 1.009 312 R CA 0.367 56.579 56.100 0.186 0.000 1.063 312 R CB -0.063 30.264 30.300 0.045 0.000 0.945 312 R HN 1.201 nan 8.270 nan 0.000 0.414 313 H N 0.286 119.339 119.070 -0.028 0.000 2.948 313 H HA 0.347 4.902 4.556 -0.001 0.000 0.315 313 H C -1.748 173.529 175.328 -0.084 0.000 1.360 313 H CA -0.819 55.216 56.048 -0.022 0.000 1.125 313 H CB 1.115 30.927 29.762 0.085 0.000 1.844 313 H HN 0.265 nan 8.280 nan 0.000 0.529 314 V N 1.886 121.823 119.914 0.038 0.000 2.448 314 V HA 0.084 4.203 4.120 -0.001 0.000 0.295 314 V C 0.389 176.635 176.094 0.253 0.000 1.025 314 V CA -0.426 61.933 62.300 0.099 0.000 0.859 314 V CB 1.459 33.360 31.823 0.130 0.000 0.988 314 V HN 0.763 nan 8.190 nan 0.000 0.431 315 D N 2.860 123.494 120.400 0.390 0.000 2.092 315 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 315 D C 1.014 177.391 176.300 0.130 0.000 0.994 315 D CA 1.857 56.093 54.000 0.393 0.000 0.828 315 D CB 0.056 41.203 40.800 0.579 0.000 0.963 315 D HN 0.602 nan 8.370 nan 0.000 0.450 316 N N -0.285 118.485 118.700 0.118 0.000 2.746 316 N HA 0.137 4.876 4.740 -0.001 0.000 0.250 316 N C -2.280 173.275 175.510 0.075 0.000 1.146 316 N CA -1.556 51.515 53.050 0.035 0.000 0.828 316 N CB 1.613 40.091 38.487 -0.015 0.000 1.158 316 N HN -0.139 nan 8.380 nan 0.000 0.519 317 P HA 0.105 nan 4.420 nan 0.000 0.235 317 P C -0.486 176.845 177.300 0.051 0.000 1.177 317 P CA 0.565 63.708 63.100 0.072 0.000 0.785 317 P CB 0.510 32.255 31.700 0.075 0.000 0.885 318 N N 0.315 119.038 118.700 0.038 0.000 2.467 318 N HA 0.181 4.920 4.740 -0.001 0.000 0.278 318 N C 0.631 176.158 175.510 0.028 0.000 1.306 318 N CA 0.096 53.163 53.050 0.030 0.000 0.905 318 N CB 0.010 38.510 38.487 0.022 0.000 1.236 318 N HN 0.057 nan 8.380 nan 0.000 0.509 319 G N 2.510 111.331 108.800 0.036 0.000 2.386 319 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.295 319 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.295 319 G C 0.379 175.304 174.900 0.041 0.000 0.979 319 G CA 0.689 45.813 45.100 0.040 0.000 1.193 319 G HN 0.501 nan 8.290 nan 0.000 0.508 320 D N -1.139 119.286 120.400 0.041 0.000 2.340 320 D HA 0.369 5.008 4.640 -0.001 0.000 0.220 320 D C 1.805 178.189 176.300 0.140 0.000 1.039 320 D CA 0.592 54.627 54.000 0.058 0.000 0.866 320 D CB -0.123 40.697 40.800 0.032 0.000 0.913 320 D HN 1.484 nan 8.370 nan 0.000 0.523 321 G N 0.183 109.069 108.800 0.142 0.000 2.278 321 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.210 321 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.210 321 G C 0.267 175.307 174.900 0.233 0.000 1.000 321 G CA -0.419 44.832 45.100 0.252 0.000 0.635 321 G HN 0.374 nan 8.290 nan 0.000 0.495 322 R N 1.003 121.531 120.500 0.047 0.000 2.351 322 R HA 0.422 4.761 4.340 -0.001 0.000 0.318 322 R C 1.656 177.923 176.300 -0.056 0.000 1.055 322 R CA 0.297 56.299 56.100 -0.164 0.000 0.968 322 R CB 0.285 30.386 30.300 -0.333 0.000 0.974 322 R HN 0.662 nan 8.270 nan 0.000 0.439 323 C N 0.457 119.711 119.300 -0.077 0.000 2.689 323 C HA 0.342 4.802 4.460 -0.001 0.000 0.336 323 C C 0.596 175.650 174.990 0.107 0.000 1.304 323 C CA -0.405 58.516 59.018 -0.163 0.000 1.860 323 C CB 0.141 27.451 27.740 -0.716 0.000 2.405 323 C HN 0.397 nan 8.230 nan 0.000 0.557 324 V N 2.117 122.118 119.914 0.146 0.000 2.588 324 V HA 0.480 4.599 4.120 -0.001 0.000 0.304 324 V C -0.441 175.688 176.094 0.059 0.000 1.042 324 V CA 0.169 62.571 62.300 0.169 0.000 0.877 324 V CB 1.883 33.820 31.823 0.191 0.000 0.996 324 V HN 0.436 nan 8.190 nan 0.000 0.425 325 T N 3.308 117.709 114.554 -0.255 0.000 2.829 325 T HA 0.413 4.762 4.350 -0.001 0.000 0.282 325 T C -0.604 173.625 174.700 -0.784 0.000 0.990 325 T CA -0.245 61.435 62.100 -0.700 0.000 1.028 325 T CB 1.163 69.316 68.868 -1.193 0.000 0.951 325 T HN 0.807 nan 8.240 nan 0.000 0.460 326 C N 5.677 124.525 119.300 -0.755 0.000 2.364 326 C HA 0.765 5.224 4.460 -0.001 0.000 0.324 326 C C -0.872 173.674 174.990 -0.741 0.000 1.234 326 C CA -0.784 57.776 59.018 -0.762 0.000 1.417 326 C CB -1.414 26.023 27.740 -0.506 0.000 2.101 326 C HN 0.885 nan 8.230 nan 0.000 0.466 327 I N 5.721 125.860 120.570 -0.717 0.000 2.465 327 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 327 I C -1.144 174.578 176.117 -0.658 0.000 1.014 327 I CA -0.636 60.256 61.300 -0.680 0.000 1.093 327 I CB 1.744 39.313 38.000 -0.717 0.000 1.267 327 I HN 0.606 nan 8.210 nan 0.000 0.431 328 Y N 6.766 126.661 120.300 -0.675 0.000 2.328 328 Y HA 0.520 5.069 4.550 -0.001 0.000 0.337 328 Y C -1.332 174.280 175.900 -0.481 0.000 0.966 328 Y CA -0.786 57.018 58.100 -0.494 0.000 1.136 328 Y CB 0.792 39.079 38.460 -0.288 0.000 1.170 328 Y HN 0.327 nan 8.280 nan 0.000 0.470 329 Y N 6.040 125.931 120.300 -0.681 0.000 2.352 329 Y HA 0.451 5.000 4.550 -0.001 0.000 0.326 329 Y C 0.042 175.527 175.900 -0.691 0.000 1.166 329 Y CA -1.052 56.731 58.100 -0.528 0.000 1.182 329 Y CB 1.274 39.510 38.460 -0.375 0.000 1.216 329 Y HN 0.605 nan 8.280 nan 0.000 0.474 330 L N 0.362 121.503 121.223 -0.136 0.000 3.059 330 L HA 0.556 4.895 4.340 -0.001 0.000 0.298 330 L C -1.065 175.999 176.870 0.325 0.000 1.304 330 L CA -0.517 54.319 54.840 -0.005 0.000 0.855 330 L CB -0.006 42.085 42.059 0.053 0.000 1.266 330 L HN 0.434 nan 8.230 nan 0.000 0.572 331 N N 1.842 120.710 118.700 0.280 0.000 2.558 331 N HA 0.277 5.016 4.740 -0.001 0.000 0.242 331 N C -0.472 175.266 175.510 0.381 0.000 0.979 331 N CA -0.519 52.733 53.050 0.337 0.000 0.931 331 N CB 1.710 40.314 38.487 0.195 0.000 1.122 331 N HN 0.174 nan 8.380 nan 0.000 0.508 332 K N 1.314 121.875 120.400 0.268 0.000 2.448 332 K HA -0.027 4.293 4.320 -0.001 0.000 0.278 332 K C 0.095 176.765 176.600 0.116 0.000 1.009 332 K CA 0.274 56.593 56.287 0.053 0.000 0.995 332 K CB 0.310 32.715 32.500 -0.158 0.000 0.917 332 K HN 0.506 nan 8.250 nan 0.000 0.481 333 D N 1.232 121.679 120.400 0.077 0.000 2.706 333 D HA -0.265 4.374 4.640 -0.001 0.000 0.230 333 D C -0.230 176.125 176.300 0.092 0.000 1.184 333 D CA 0.683 54.721 54.000 0.063 0.000 0.628 333 D CB -0.652 40.147 40.800 -0.001 0.000 1.019 333 D HN 0.503 nan 8.370 nan 0.000 0.415 334 W N 1.711 123.014 121.300 0.005 0.000 2.304 334 W HA 0.254 4.913 4.660 -0.001 0.000 0.313 334 W C -0.177 176.331 176.519 -0.019 0.000 1.323 334 W CA -0.041 57.299 57.345 -0.008 0.000 1.223 334 W CB 0.820 30.270 29.460 -0.018 0.000 1.237 334 W HN -0.071 nan 8.180 nan 0.000 0.535 335 D N 4.782 124.915 120.400 -0.445 0.000 2.461 335 D HA 0.355 4.995 4.640 -0.001 0.000 0.240 335 D C 0.954 177.058 176.300 -0.326 0.000 1.094 335 D CA -0.121 53.732 54.000 -0.244 0.000 0.868 335 D CB 1.430 42.112 40.800 -0.197 0.000 1.062 335 D HN 0.431 nan 8.370 nan 0.000 0.530 336 A N 4.710 127.510 122.820 -0.032 0.000 2.024 336 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 336 A C 2.022 179.612 177.584 0.010 0.000 1.164 336 A CA 0.991 53.086 52.037 0.097 0.000 0.643 336 A CB -0.235 18.878 19.000 0.189 0.000 0.806 336 A HN 0.442 nan 8.150 nan 0.000 0.451 337 K N 0.078 120.461 120.400 -0.029 0.000 2.147 337 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 337 K C 1.764 178.328 176.600 -0.060 0.000 1.049 337 K CA 1.930 58.199 56.287 -0.031 0.000 0.936 337 K CB -0.244 32.235 32.500 -0.035 0.000 0.722 337 K HN 0.605 nan 8.250 nan 0.000 0.446 338 V N -4.167 115.678 119.914 -0.114 0.000 3.455 338 V HA 0.185 4.304 4.120 -0.001 0.000 0.250 338 V C 1.493 177.507 176.094 -0.134 0.000 1.230 338 V CA 0.546 62.766 62.300 -0.134 0.000 1.105 338 V CB 0.707 32.437 31.823 -0.155 0.000 0.850 338 V HN 0.007 nan 8.190 nan 0.000 0.461 339 S N 0.220 115.784 115.700 -0.227 0.000 2.517 339 S HA 0.530 5.000 4.470 -0.001 0.000 0.214 339 S C 1.362 176.032 174.600 0.116 0.000 0.991 339 S CA 0.685 58.741 58.200 -0.239 0.000 0.906 339 S CB 0.242 62.828 63.200 -1.024 0.000 0.789 339 S HN 1.412 nan 8.310 nan 0.000 0.513 340 G N 1.523 110.424 108.800 0.169 0.000 2.547 340 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.271 340 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.271 340 G C 0.708 175.833 174.900 0.375 0.000 1.209 340 G CA -0.159 45.092 45.100 0.251 0.000 0.959 340 G HN 1.448 nan 8.290 nan 0.000 0.563 341 G N -1.728 107.176 108.800 0.173 0.000 2.179 341 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.257 341 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.257 341 G C 0.472 175.297 174.900 -0.125 0.000 1.010 341 G CA 0.664 45.771 45.100 0.012 0.000 0.736 341 G HN 1.452 nan 8.290 nan 0.000 0.513 342 I N 0.398 120.935 120.570 -0.056 0.000 2.634 342 I HA 0.193 4.362 4.170 -0.001 0.000 0.284 342 I C 1.055 177.067 176.117 -0.175 0.000 1.124 342 I CA -0.433 60.797 61.300 -0.117 0.000 1.417 342 I CB 1.235 39.196 38.000 -0.066 0.000 1.396 342 I HN 0.129 nan 8.210 nan 0.000 0.571 343 L N 7.305 128.405 121.223 -0.205 0.000 2.257 343 L HA 0.352 4.692 4.340 -0.001 0.000 0.290 343 L C 0.031 176.780 176.870 -0.201 0.000 1.044 343 L CA -0.526 54.214 54.840 -0.166 0.000 0.810 343 L CB 0.483 42.464 42.059 -0.129 0.000 1.193 343 L HN 0.655 nan 8.230 nan 0.000 0.425 344 R N 6.149 126.503 120.500 -0.244 0.000 2.295 344 R HA 0.571 4.910 4.340 -0.001 0.000 0.324 344 R C -1.162 174.801 176.300 -0.563 0.000 0.968 344 R CA -0.506 55.329 56.100 -0.443 0.000 0.837 344 R CB 1.030 30.954 30.300 -0.627 0.000 1.133 344 R HN 0.658 nan 8.270 nan 0.000 0.450 345 I N 5.151 125.416 120.570 -0.508 0.000 2.412 345 I HA 0.292 4.461 4.170 -0.001 0.000 0.296 345 I C -0.772 175.105 176.117 -0.401 0.000 0.987 345 I CA -0.860 60.202 61.300 -0.397 0.000 1.180 345 I CB 1.502 39.298 38.000 -0.339 0.000 1.340 345 I HN 0.588 nan 8.210 nan 0.000 0.455 346 F N 5.956 125.929 119.950 0.038 0.000 2.310 346 F HA 0.393 4.919 4.527 -0.000 0.000 0.365 346 F C -2.228 173.620 175.800 0.080 0.000 1.080 346 F CA -2.496 55.566 58.000 0.105 0.000 1.187 346 F CB 0.179 39.237 39.000 0.097 0.000 1.465 346 F HN 0.164 nan 8.300 nan 0.000 0.496 347 P HA -0.054 nan 4.420 nan 0.000 0.264 347 P C 1.049 178.451 177.300 0.170 0.000 1.193 347 P CA 0.285 63.481 63.100 0.159 0.000 0.763 347 P CB 0.820 32.590 31.700 0.117 0.000 0.810 348 E N 3.556 123.852 120.200 0.160 0.000 2.049 348 E HA -0.168 4.181 4.350 -0.001 0.000 0.198 348 E C 1.219 177.882 176.600 0.105 0.000 1.007 348 E CA 1.537 58.015 56.400 0.130 0.000 0.809 348 E CB -0.685 29.088 29.700 0.122 0.000 0.749 348 E HN 0.550 nan 8.360 nan 0.000 0.450 349 G N 1.052 109.914 108.800 0.102 0.000 3.581 349 G HA2 0.125 4.085 3.960 -0.001 0.000 0.255 349 G HA3 0.125 4.085 3.960 -0.001 0.000 0.255 349 G C -0.441 174.506 174.900 0.078 0.000 1.121 349 G CA -0.301 44.847 45.100 0.081 0.000 1.739 349 G HN -0.073 nan 8.290 nan 0.000 0.646 350 K N -0.801 119.649 120.400 0.083 0.000 2.562 350 K HA 0.488 4.807 4.320 -0.001 0.000 0.267 350 K C 0.382 177.027 176.600 0.074 0.000 0.938 350 K CA -0.425 55.905 56.287 0.070 0.000 0.840 350 K CB 1.790 34.333 32.500 0.073 0.000 1.390 350 K HN 0.002 nan 8.250 nan 0.000 0.428 351 A N 1.530 124.374 122.820 0.040 0.000 1.943 351 A HA 0.032 4.351 4.320 -0.001 0.000 0.213 351 A C 0.803 178.391 177.584 0.007 0.000 1.181 351 A CA 0.988 53.045 52.037 0.033 0.000 0.653 351 A CB 0.095 19.098 19.000 0.005 0.000 0.833 351 A HN 0.575 nan 8.150 nan 0.000 0.451 352 Q N -1.018 118.744 119.800 -0.064 0.000 2.308 352 Q HA 0.506 4.845 4.340 -0.001 0.000 0.207 352 Q C -1.027 174.910 176.000 -0.106 0.000 1.035 352 Q CA -0.220 55.437 55.803 -0.243 0.000 1.008 352 Q CB 0.809 29.395 28.738 -0.255 0.000 1.168 352 Q HN 0.496 nan 8.270 nan 0.000 0.565 353 F N -1.894 118.053 119.950 -0.005 0.000 2.620 353 F HA 0.784 5.310 4.527 -0.002 0.000 0.320 353 F C -0.889 174.814 175.800 -0.161 0.000 1.069 353 F CA -1.635 56.294 58.000 -0.119 0.000 0.953 353 F CB 0.991 39.814 39.000 -0.296 0.000 1.322 353 F HN 0.381 nan 8.300 nan 0.000 0.479 354 A N 1.013 123.864 122.820 0.052 0.000 2.288 354 A HA 0.633 4.952 4.320 -0.001 0.000 0.320 354 A C -1.471 176.081 177.584 -0.053 0.000 1.217 354 A CA -0.545 51.481 52.037 -0.018 0.000 0.840 354 A CB 0.261 19.215 19.000 -0.075 0.000 1.179 354 A HN 0.694 nan 8.150 nan 0.000 0.504 355 D N 1.896 122.288 120.400 -0.013 0.000 2.329 355 D HA 0.542 5.181 4.640 -0.001 0.000 0.232 355 D C -0.690 175.565 176.300 -0.076 0.000 1.088 355 D CA 0.459 54.427 54.000 -0.054 0.000 0.835 355 D CB 1.074 41.877 40.800 0.005 0.000 1.078 355 D HN 0.394 nan 8.370 nan 0.000 0.495 356 I N 2.228 122.725 120.570 -0.122 0.000 2.389 356 I HA 0.179 4.348 4.170 -0.001 0.000 0.288 356 I C 0.340 176.317 176.117 -0.233 0.000 0.999 356 I CA -0.702 60.513 61.300 -0.142 0.000 1.129 356 I CB 1.516 39.443 38.000 -0.121 0.000 1.288 356 I HN 0.093 nan 8.210 nan 0.000 0.444 357 E N 7.753 127.823 120.200 -0.216 0.000 2.313 357 E HA 0.183 4.532 4.350 -0.001 0.000 0.276 357 E C -2.004 174.239 176.600 -0.594 0.000 1.031 357 E CA -1.680 54.553 56.400 -0.279 0.000 0.857 357 E CB 0.594 30.253 29.700 -0.068 0.000 1.040 357 E HN 0.333 nan 8.360 nan 0.000 0.408 358 P HA -0.007 nan 4.420 nan 0.000 0.238 358 P C -0.725 176.148 177.300 -0.711 0.000 1.714 358 P CA 0.191 62.444 63.100 -1.411 0.000 0.908 358 P CB -0.121 30.818 31.700 -1.268 0.000 1.893 359 K N 0.576 120.741 120.400 -0.391 0.000 2.319 359 K HA 0.091 4.410 4.320 -0.001 0.000 0.265 359 K C 0.416 177.023 176.600 0.011 0.000 1.000 359 K CA -0.509 55.737 56.287 -0.068 0.000 0.943 359 K CB 0.234 32.735 32.500 0.003 0.000 0.950 359 K HN 0.123 nan 8.250 nan 0.000 0.485 360 F N 2.677 122.616 119.950 -0.018 0.000 2.607 360 F HA -0.126 4.401 4.527 -0.001 0.000 0.374 360 F C 0.885 176.664 175.800 -0.035 0.000 1.104 360 F CA 0.769 58.756 58.000 -0.022 0.000 1.296 360 F CB 0.207 39.231 39.000 0.040 0.000 1.085 360 F HN 0.786 nan 8.300 nan 0.000 0.584 361 D N 2.609 122.442 120.400 -0.946 0.000 3.012 361 D HA -0.296 4.343 4.640 -0.001 0.000 0.222 361 D C 0.058 176.271 176.300 -0.145 0.000 1.167 361 D CA 1.083 54.746 54.000 -0.562 0.000 0.854 361 D CB -0.799 39.765 40.800 -0.394 0.000 1.107 361 D HN 0.776 nan 8.370 nan 0.000 0.421 362 R N 0.210 120.580 120.500 -0.217 0.000 2.297 362 R HA 0.544 4.883 4.340 -0.001 0.000 0.308 362 R C -0.872 175.417 176.300 -0.019 0.000 1.029 362 R CA -0.707 55.385 56.100 -0.014 0.000 0.929 362 R CB 0.732 31.060 30.300 0.046 0.000 1.046 362 R HN 0.127 nan 8.270 nan 0.000 0.461 363 L N 5.370 126.598 121.223 0.009 0.000 2.329 363 L HA 0.532 4.871 4.340 -0.001 0.000 0.279 363 L C -1.698 175.050 176.870 -0.202 0.000 1.014 363 L CA -0.803 53.932 54.840 -0.175 0.000 0.814 363 L CB 1.706 43.481 42.059 -0.473 0.000 1.257 363 L HN 0.715 nan 8.230 nan 0.000 0.424 364 L N 4.499 125.503 121.223 -0.366 0.000 2.381 364 L HA 0.729 5.068 4.340 -0.001 0.000 0.268 364 L C -1.780 174.782 176.870 -0.514 0.000 0.997 364 L CA -0.035 54.666 54.840 -0.231 0.000 0.818 364 L CB 1.820 43.880 42.059 0.002 0.000 1.310 364 L HN 0.494 nan 8.230 nan 0.000 0.416 365 F N 5.193 125.069 119.950 -0.123 0.000 2.540 365 F HA 0.767 5.293 4.527 -0.002 0.000 0.317 365 F C -0.732 174.987 175.800 -0.136 0.000 1.104 365 F CA -0.420 57.435 58.000 -0.241 0.000 0.913 365 F CB 1.988 40.828 39.000 -0.267 0.000 1.170 365 F HN 0.468 nan 8.300 nan 0.000 0.450 366 F N -0.780 119.119 119.950 -0.087 0.000 2.672 366 F HA 0.497 5.023 4.527 -0.001 0.000 0.311 366 F C -1.564 174.206 175.800 -0.050 0.000 1.113 366 F CA -2.189 55.707 58.000 -0.174 0.000 0.996 366 F CB 0.362 39.282 39.000 -0.134 0.000 1.286 366 F HN 0.446 nan 8.300 nan 0.000 0.441 367 W N 2.387 123.875 121.300 0.314 0.000 2.343 367 W HA 0.280 4.939 4.660 -0.000 0.000 0.337 367 W C 1.006 177.709 176.519 0.307 0.000 1.320 367 W CA -0.207 57.275 57.345 0.227 0.000 1.290 367 W CB 0.700 30.291 29.460 0.218 0.000 1.206 367 W HN 0.703 nan 8.180 nan 0.000 0.565 368 S N 0.960 116.932 115.700 0.454 0.000 2.522 368 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 368 S C 0.484 175.287 174.600 0.338 0.000 0.986 368 S CA 0.727 59.162 58.200 0.391 0.000 0.929 368 S CB -0.481 62.891 63.200 0.285 0.000 0.769 368 S HN 0.626 nan 8.310 nan 0.000 0.529 369 D N 0.760 121.336 120.400 0.294 0.000 2.453 369 D HA 0.194 4.833 4.640 -0.001 0.000 0.282 369 D C 1.050 177.480 176.300 0.217 0.000 1.222 369 D CA -0.634 53.492 54.000 0.209 0.000 1.079 369 D CB 0.126 41.009 40.800 0.140 0.000 1.128 369 D HN -0.271 nan 8.370 nan 0.000 0.568 370 R N -1.227 119.366 120.500 0.155 0.000 2.261 370 R HA -0.028 4.311 4.340 -0.001 0.000 0.236 370 R C 2.229 178.624 176.300 0.158 0.000 1.141 370 R CA 1.128 57.310 56.100 0.137 0.000 1.001 370 R CB -0.230 30.127 30.300 0.095 0.000 0.866 370 R HN 0.375 nan 8.270 nan 0.000 0.468 371 R N -0.336 120.278 120.500 0.190 0.000 2.152 371 R HA 0.001 4.340 4.340 -0.001 0.000 0.232 371 R C -0.009 176.433 176.300 0.236 0.000 1.117 371 R CA 0.890 57.118 56.100 0.214 0.000 0.981 371 R CB 0.031 30.492 30.300 0.269 0.000 0.870 371 R HN 0.125 nan 8.270 nan 0.000 0.451 372 N N 0.686 119.541 118.700 0.258 0.000 2.918 372 N HA 0.240 4.979 4.740 -0.001 0.000 0.270 372 N C -2.750 172.905 175.510 0.241 0.000 1.536 372 N CA -1.438 51.733 53.050 0.202 0.000 0.877 372 N CB 1.621 40.184 38.487 0.127 0.000 1.190 372 N HN -0.058 nan 8.380 nan 0.000 0.492 373 P HA 0.120 nan 4.420 nan 0.000 0.271 373 P C -0.346 177.123 177.300 0.282 0.000 1.216 373 P CA 0.457 63.666 63.100 0.181 0.000 0.776 373 P CB 0.640 32.422 31.700 0.137 0.000 0.881 374 H N 0.369 119.421 119.070 -0.030 0.000 2.960 374 H HA 0.670 5.225 4.556 -0.001 0.000 0.323 374 H C -1.187 174.158 175.328 0.029 0.000 1.326 374 H CA -1.007 55.005 56.048 -0.060 0.000 1.124 374 H CB 1.853 31.414 29.762 -0.335 0.000 1.853 374 H HN 0.508 nan 8.280 nan 0.000 0.536 375 E N 0.267 120.538 120.200 0.118 0.000 2.412 375 E HA 0.524 4.873 4.350 -0.001 0.000 0.279 375 E C -1.762 174.905 176.600 0.111 0.000 0.984 375 E CA -1.110 55.404 56.400 0.189 0.000 0.788 375 E CB 2.611 32.448 29.700 0.228 0.000 1.277 375 E HN 0.268 nan 8.360 nan 0.000 0.455 376 V N 2.431 122.427 119.914 0.137 0.000 2.347 376 V HA 0.183 4.303 4.120 -0.001 0.000 0.280 376 V C -0.031 176.021 176.094 -0.071 0.000 1.021 376 V CA -0.618 61.657 62.300 -0.041 0.000 0.847 376 V CB 1.071 32.783 31.823 -0.186 0.000 0.990 376 V HN 0.609 nan 8.190 nan 0.000 0.444 377 Q N 5.370 125.110 119.800 -0.099 0.000 2.392 377 Q HA 0.197 4.536 4.340 -0.001 0.000 0.262 377 Q C -2.283 173.647 176.000 -0.117 0.000 1.003 377 Q CA -1.583 54.177 55.803 -0.072 0.000 0.888 377 Q CB 0.326 29.035 28.738 -0.049 0.000 1.260 377 Q HN 0.455 nan 8.270 nan 0.000 0.435 378 P HA -0.136 nan 4.420 nan 0.000 0.261 378 P C -1.424 175.657 177.300 -0.364 0.000 1.165 378 P CA 0.651 63.612 63.100 -0.232 0.000 0.759 378 P CB 0.360 31.937 31.700 -0.205 0.000 0.772 379 A N 3.563 126.161 122.820 -0.370 0.000 2.288 379 A HA 0.415 4.734 4.320 -0.001 0.000 0.320 379 A C -0.458 176.906 177.584 -0.365 0.000 1.217 379 A CA -0.377 51.534 52.037 -0.209 0.000 0.840 379 A CB 0.294 19.293 19.000 -0.002 0.000 1.179 379 A HN 0.579 nan 8.150 nan 0.000 0.504 380 Y N 1.239 121.591 120.300 0.086 0.000 2.507 380 Y HA 0.497 5.046 4.550 -0.001 0.000 0.254 380 Y C 1.050 176.947 175.900 -0.004 0.000 1.171 380 Y CA 0.740 58.851 58.100 0.019 0.000 1.238 380 Y CB 0.545 38.988 38.460 -0.028 0.000 1.148 380 Y HN 0.770 nan 8.280 nan 0.000 0.525 381 A N -0.520 122.379 122.820 0.130 0.000 2.475 381 A HA 0.546 4.866 4.320 -0.001 0.000 0.301 381 A C -0.220 177.507 177.584 0.239 0.000 1.059 381 A CA -0.750 51.343 52.037 0.094 0.000 0.710 381 A CB 0.454 19.356 19.000 -0.163 0.000 1.288 381 A HN 0.010 nan 8.150 nan 0.000 0.408 382 T N 1.980 116.611 114.554 0.128 0.000 2.800 382 T HA 0.157 4.506 4.350 -0.001 0.000 0.283 382 T C 0.305 175.015 174.700 0.016 0.000 0.999 382 T CA 0.963 63.053 62.100 -0.018 0.000 1.176 382 T CB -0.394 68.426 68.868 -0.079 0.000 0.973 382 T HN 0.564 nan 8.240 nan 0.000 0.519 383 R N 3.100 123.495 120.500 -0.174 0.000 2.409 383 R HA 0.377 4.717 4.340 -0.001 0.000 0.313 383 R C -1.524 174.602 176.300 -0.290 0.000 0.953 383 R CA -0.631 55.318 56.100 -0.251 0.000 0.849 383 R CB 0.720 30.842 30.300 -0.298 0.000 1.171 383 R HN 0.521 nan 8.270 nan 0.000 0.458 384 Y N 1.902 122.197 120.300 -0.008 0.000 2.420 384 Y HA 0.734 5.283 4.550 -0.002 0.000 0.334 384 Y C 0.236 176.152 175.900 0.026 0.000 1.094 384 Y CA -0.404 57.708 58.100 0.019 0.000 1.126 384 Y CB 2.390 40.872 38.460 0.037 0.000 1.217 384 Y HN 0.733 nan 8.280 nan 0.000 0.462 385 A N 2.643 125.577 122.820 0.190 0.000 2.604 385 A HA 0.821 5.141 4.320 -0.001 0.000 0.295 385 A C -1.749 175.798 177.584 -0.061 0.000 1.067 385 A CA -0.659 51.368 52.037 -0.015 0.000 0.683 385 A CB 1.206 20.177 19.000 -0.047 0.000 1.281 385 A HN 0.660 nan 8.150 nan 0.000 0.407 386 I N 1.554 122.020 120.570 -0.173 0.000 2.439 386 I HA 0.411 4.581 4.170 -0.001 0.000 0.285 386 I C -0.484 175.446 176.117 -0.313 0.000 1.021 386 I CA -0.255 60.945 61.300 -0.168 0.000 1.091 386 I CB 2.395 40.361 38.000 -0.057 0.000 1.242 386 I HN 0.608 nan 8.210 nan 0.000 0.439 387 T N 5.481 119.798 114.554 -0.394 0.000 2.855 387 T HA 0.641 4.991 4.350 -0.001 0.000 0.281 387 T C -0.450 173.884 174.700 -0.611 0.000 1.007 387 T CA -0.536 61.194 62.100 -0.618 0.000 1.009 387 T CB 2.301 70.665 68.868 -0.840 0.000 0.983 387 T HN 0.184 nan 8.240 nan 0.000 0.455 388 V N 3.038 122.526 119.914 -0.709 0.000 2.686 388 V HA 0.444 4.564 4.120 -0.001 0.000 0.306 388 V C -1.123 174.536 176.094 -0.725 0.000 1.065 388 V CA -1.004 60.962 62.300 -0.557 0.000 0.894 388 V CB 2.082 33.646 31.823 -0.432 0.000 1.004 388 V HN 0.807 nan 8.190 nan 0.000 0.424 389 W N 3.610 124.642 121.300 -0.447 0.000 2.478 389 W HA 0.562 5.222 4.660 -0.000 0.000 0.318 389 W C -0.890 175.191 176.519 -0.731 0.000 1.062 389 W CA -0.757 56.292 57.345 -0.492 0.000 1.210 389 W CB 1.676 30.869 29.460 -0.444 0.000 1.325 389 W HN 0.510 nan 8.180 nan 0.000 0.496 390 Y N 1.936 122.175 120.300 -0.101 0.000 2.323 390 Y HA 0.312 4.861 4.550 -0.001 0.000 0.331 390 Y C -0.014 175.788 175.900 -0.163 0.000 1.092 390 Y CA -0.431 57.616 58.100 -0.089 0.000 1.150 390 Y CB 0.813 39.275 38.460 0.004 0.000 1.200 390 Y HN 0.102 nan 8.280 nan 0.000 0.472 391 F N 1.456 121.509 119.950 0.171 0.000 2.404 391 F HA 0.198 4.724 4.527 -0.001 0.000 0.339 391 F C 0.199 176.046 175.800 0.079 0.000 1.105 391 F CA -0.815 57.238 58.000 0.089 0.000 1.087 391 F CB 0.955 39.987 39.000 0.054 0.000 1.143 391 F HN 0.444 nan 8.300 nan 0.000 0.491 392 D N 2.157 122.694 120.400 0.228 0.000 2.280 392 D HA 0.400 5.039 4.640 -0.001 0.000 0.243 392 D C 0.818 177.221 176.300 0.172 0.000 1.129 392 D CA -0.139 53.958 54.000 0.162 0.000 0.848 392 D CB 1.659 42.509 40.800 0.084 0.000 1.107 392 D HN 0.587 nan 8.370 nan 0.000 0.471 393 A N 4.137 127.045 122.820 0.148 0.000 1.927 393 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 393 A C 1.872 179.499 177.584 0.072 0.000 1.185 393 A CA 1.969 54.063 52.037 0.095 0.000 0.639 393 A CB -0.594 18.454 19.000 0.080 0.000 0.820 393 A HN 0.830 nan 8.150 nan 0.000 0.451 394 D N -1.194 119.260 120.400 0.089 0.000 2.103 394 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 394 D C 1.964 178.304 176.300 0.067 0.000 0.978 394 D CA 1.381 55.422 54.000 0.068 0.000 0.829 394 D CB -0.197 40.647 40.800 0.072 0.000 0.981 394 D HN 0.643 nan 8.370 nan 0.000 0.464 395 E N 0.157 120.414 120.200 0.094 0.000 2.085 395 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 395 E C 2.262 178.901 176.600 0.066 0.000 0.994 395 E CA 0.964 57.415 56.400 0.084 0.000 0.801 395 E CB 0.015 29.775 29.700 0.101 0.000 0.743 395 E HN 0.010 nan 8.360 nan 0.000 0.453 396 R N 0.721 121.265 120.500 0.073 0.000 2.075 396 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 396 R C 2.021 178.302 176.300 -0.031 0.000 1.126 396 R CA 1.813 57.921 56.100 0.014 0.000 0.963 396 R CB -0.848 29.427 30.300 -0.042 0.000 0.858 396 R HN 0.165 nan 8.270 nan 0.000 0.435 397 A N 1.348 124.159 122.820 -0.015 0.000 1.978 397 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 397 A C 1.992 179.567 177.584 -0.016 0.000 1.170 397 A CA 1.778 53.801 52.037 -0.022 0.000 0.636 397 A CB -0.560 18.436 19.000 -0.006 0.000 0.810 397 A HN 0.592 nan 8.150 nan 0.000 0.448 398 R N -1.298 119.201 120.500 -0.001 0.000 2.362 398 R HA 0.509 4.848 4.340 -0.001 0.000 0.227 398 R C 1.759 178.059 176.300 -0.001 0.000 0.905 398 R CA 0.861 56.961 56.100 -0.000 0.000 1.067 398 R CB -0.392 29.913 30.300 0.009 0.000 1.078 398 R HN 0.205 nan 8.270 nan 0.000 0.516 399 A N 2.530 125.348 122.820 -0.003 0.000 1.958 399 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 399 A C 1.640 179.217 177.584 -0.011 0.000 1.178 399 A CA 1.609 53.645 52.037 -0.002 0.000 0.642 399 A CB -0.289 18.706 19.000 -0.008 0.000 0.816 399 A HN 0.410 nan 8.150 nan 0.000 0.453 400 K N -0.694 119.694 120.400 -0.020 0.000 2.417 400 K HA 0.170 4.489 4.320 -0.001 0.000 0.196 400 K C 0.758 177.349 176.600 -0.015 0.000 1.023 400 K CA 0.790 57.064 56.287 -0.021 0.000 1.122 400 K CB 0.368 32.850 32.500 -0.030 0.000 0.850 400 K HN 0.546 nan 8.250 nan 0.000 0.521 401 V N -2.314 117.594 119.914 -0.010 0.000 3.392 401 V HA 0.132 4.251 4.120 -0.001 0.000 0.294 401 V C -0.025 176.067 176.094 -0.002 0.000 1.561 401 V CA -0.654 61.642 62.300 -0.007 0.000 1.056 401 V CB -0.317 31.501 31.823 -0.008 0.000 0.882 401 V HN 0.029 nan 8.190 nan 0.000 0.440 402 K N 0.000 120.400 120.400 0.001 0.000 2.780 402 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 402 K CA 0.000 56.290 56.287 0.004 0.000 0.838 402 K CB 0.000 32.505 32.500 0.009 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543