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 3a77_1_A DATA FIRST_RESID 189 DATA SEQUENCE ENPLKRLLVP GEEWEFEVTA FYRGRQVFQQ TISCPEGLRL VXXXXXXXTL DATA SEQUENCE PGWPVTLPDP GMSLTDRGVM SYVRHVLScL GGGLALWRAG QWLWAQRLGH DATA SEQUENCE cHTYWAVSEE LLPNSGHGPD GEVPKDKEGG VFDLGPFIVD LITFTEGSGR DATA SEQUENCE SPRYALWFCV GESWPQDQPW TKRLVMVKVV PTCLRALVEM ARVGGASXLE DATA SEQUENCE NTVDLHISNS HPLXLTSDQY KAYLQDLVEG MDFQGPGES 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 189 E HA 0.000 nan 4.350 nan 0.000 0.291 189 E C 0.000 176.564 176.600 -0.061 0.000 1.382 189 E CA 0.000 56.405 56.400 0.008 0.000 0.976 189 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 190 N N 2.747 121.388 118.700 -0.099 0.000 2.402 190 N HA 0.232 4.971 4.740 -0.002 0.000 0.252 190 N C -1.123 174.181 175.510 -0.343 0.000 1.118 190 N CA -1.526 51.338 53.050 -0.311 0.000 0.945 190 N CB 1.121 39.549 38.487 -0.099 0.000 1.147 190 N HN 0.385 nan 8.380 nan 0.000 0.495 191 P HA -0.178 nan 4.420 nan 0.000 0.218 191 P C 1.154 178.340 177.300 -0.189 0.000 1.148 191 P CA 1.084 64.013 63.100 -0.285 0.000 0.822 191 P CB 0.261 31.791 31.700 -0.282 0.000 0.784 192 L N -0.584 120.512 121.223 -0.212 0.000 2.275 192 L HA -0.047 4.292 4.340 -0.002 0.000 0.215 192 L C 2.504 179.365 176.870 -0.015 0.000 1.119 192 L CA 1.154 55.954 54.840 -0.067 0.000 0.790 192 L CB -0.813 41.241 42.059 -0.009 0.000 0.919 192 L HN -0.034 nan 8.230 nan 0.000 0.443 193 K N -0.162 120.221 120.400 -0.029 0.000 2.442 193 K HA -0.069 4.250 4.320 -0.002 0.000 0.198 193 K C 2.028 178.653 176.600 0.042 0.000 1.042 193 K CA 0.351 56.652 56.287 0.023 0.000 0.958 193 K CB 0.072 32.582 32.500 0.017 0.000 0.766 193 K HN 0.185 nan 8.250 nan 0.000 0.474 194 R N 0.477 120.986 120.500 0.015 0.000 2.193 194 R HA -0.082 4.257 4.340 -0.002 0.000 0.229 194 R C 1.887 178.246 176.300 0.098 0.000 1.110 194 R CA 0.666 56.786 56.100 0.034 0.000 0.988 194 R CB -0.535 29.762 30.300 -0.006 0.000 0.871 194 R HN 0.131 nan 8.270 nan 0.000 0.458 195 L N 0.425 121.716 121.223 0.115 0.000 2.127 195 L HA -0.134 4.205 4.340 -0.002 0.000 0.211 195 L C 2.147 179.270 176.870 0.421 0.000 1.089 195 L CA 1.525 56.519 54.840 0.256 0.000 0.757 195 L CB -0.563 41.600 42.059 0.174 0.000 0.899 195 L HN 0.119 nan 8.230 nan 0.000 0.434 196 L N -1.375 119.990 121.223 0.237 0.000 2.416 196 L HA 0.091 4.429 4.340 -0.002 0.000 0.216 196 L C 0.775 177.715 176.870 0.117 0.000 1.098 196 L CA -0.299 54.647 54.840 0.176 0.000 0.840 196 L CB -0.190 41.948 42.059 0.133 0.000 0.981 196 L HN 0.047 nan 8.230 nan 0.000 0.462 197 V N -1.438 118.540 119.914 0.106 0.000 2.617 197 V HA 0.029 4.148 4.120 -0.002 0.000 0.304 197 V C -0.889 175.248 176.094 0.071 0.000 1.040 197 V CA -1.203 61.142 62.300 0.076 0.000 1.149 197 V CB -0.066 31.793 31.823 0.061 0.000 0.914 197 V HN 0.052 nan 8.190 nan 0.000 0.487 198 P HA -0.146 nan 4.420 nan 0.000 0.216 198 P C 1.471 178.801 177.300 0.050 0.000 1.154 198 P CA 2.278 65.407 63.100 0.048 0.000 0.865 198 P CB -0.116 31.610 31.700 0.043 0.000 0.789 199 G N -0.344 108.486 108.800 0.049 0.000 2.679 199 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.212 199 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.212 199 G C 0.715 175.652 174.900 0.061 0.000 1.137 199 G CA 0.074 45.203 45.100 0.048 0.000 0.787 199 G HN 0.232 nan 8.290 nan 0.000 0.534 200 E N 1.568 121.819 120.200 0.085 0.000 2.105 200 E HA 0.167 4.516 4.350 -0.002 0.000 0.285 200 E C -0.272 176.433 176.600 0.175 0.000 1.055 200 E CA -0.038 56.434 56.400 0.120 0.000 0.843 200 E CB 0.849 30.642 29.700 0.155 0.000 1.067 200 E HN 0.483 nan 8.360 nan 0.000 0.398 201 E N 2.701 122.988 120.200 0.146 0.000 2.259 201 E HA 0.075 4.424 4.350 -0.002 0.000 0.281 201 E C -0.488 176.258 176.600 0.243 0.000 1.037 201 E CA -0.344 56.158 56.400 0.171 0.000 0.854 201 E CB 0.694 30.459 29.700 0.109 0.000 1.051 201 E HN 0.224 nan 8.360 nan 0.000 0.409 202 W N 2.268 123.510 121.300 -0.097 0.000 2.315 202 W HA 0.141 4.802 4.660 0.001 0.000 0.316 202 W C 0.664 176.898 176.519 -0.475 0.000 1.211 202 W CA -0.659 56.483 57.345 -0.338 0.000 1.201 202 W CB 0.449 29.579 29.460 -0.550 0.000 1.184 202 W HN 0.482 nan 8.180 nan 0.000 0.544 203 E N 2.638 122.671 120.200 -0.277 0.000 2.259 203 E HA 0.339 4.688 4.350 -0.002 0.000 0.281 203 E C -1.465 174.870 176.600 -0.441 0.000 1.027 203 E CA -0.312 55.939 56.400 -0.248 0.000 0.838 203 E CB 0.480 30.074 29.700 -0.177 0.000 1.066 203 E HN 0.205 nan 8.360 nan 0.000 0.401 204 F N 2.522 122.460 119.950 -0.019 0.000 2.507 204 F HA 0.242 4.768 4.527 -0.002 0.000 0.325 204 F C 0.285 176.048 175.800 -0.062 0.000 1.116 204 F CA -0.846 57.142 58.000 -0.019 0.000 0.930 204 F CB 1.752 40.774 39.000 0.038 0.000 1.146 204 F HN 0.426 nan 8.300 nan 0.000 0.447 205 E N 3.338 123.588 120.200 0.084 0.000 2.115 205 E HA 0.481 4.830 4.350 -0.002 0.000 0.282 205 E C -1.531 175.094 176.600 0.042 0.000 0.987 205 E CA -0.449 55.954 56.400 0.004 0.000 0.797 205 E CB 1.257 30.918 29.700 -0.064 0.000 1.086 205 E HN 0.450 nan 8.360 nan 0.000 0.397 206 V N 4.453 124.392 119.914 0.041 0.000 2.370 206 V HA 0.336 4.455 4.120 -0.002 0.000 0.283 206 V C -0.215 175.899 176.094 0.033 0.000 1.023 206 V CA -0.535 61.814 62.300 0.082 0.000 0.857 206 V CB 1.670 33.600 31.823 0.179 0.000 0.985 206 V HN 0.702 nan 8.190 nan 0.000 0.443 207 T N 4.200 118.763 114.554 0.016 0.000 2.840 207 T HA 0.724 5.073 4.350 -0.002 0.000 0.287 207 T C -0.104 174.547 174.700 -0.083 0.000 0.991 207 T CA -0.328 61.715 62.100 -0.096 0.000 0.964 207 T CB 1.671 70.466 68.868 -0.121 0.000 0.954 207 T HN 0.879 nan 8.240 nan 0.000 0.438 208 A N 3.085 125.816 122.820 -0.147 0.000 2.324 208 A HA 0.910 5.229 4.320 -0.002 0.000 0.330 208 A C -1.154 176.165 177.584 -0.442 0.000 1.165 208 A CA -0.621 51.367 52.037 -0.082 0.000 0.813 208 A CB 0.488 19.489 19.000 0.001 0.000 1.197 208 A HN 0.710 nan 8.150 nan 0.000 0.484 209 F N 0.867 120.879 119.950 0.102 0.000 2.547 209 F HA 0.507 5.032 4.527 -0.002 0.000 0.316 209 F C -1.084 174.857 175.800 0.236 0.000 1.121 209 F CA -0.457 57.605 58.000 0.103 0.000 0.911 209 F CB 1.819 40.943 39.000 0.205 0.000 1.179 209 F HN 0.424 nan 8.300 nan 0.000 0.443 210 Y N 2.375 122.845 120.300 0.283 0.000 2.356 210 Y HA 0.426 4.975 4.550 -0.002 0.000 0.334 210 Y C 0.784 176.788 175.900 0.173 0.000 0.958 210 Y CA -1.915 56.310 58.100 0.208 0.000 1.196 210 Y CB 1.173 39.728 38.460 0.159 0.000 1.137 210 Y HN 0.648 nan 8.280 nan 0.000 0.485 211 R N 2.108 122.782 120.500 0.290 0.000 3.333 211 R HA -0.245 4.094 4.340 -0.002 0.000 0.256 211 R C 0.931 177.310 176.300 0.132 0.000 1.010 211 R CA 1.009 57.197 56.100 0.147 0.000 0.680 211 R CB -1.373 28.992 30.300 0.107 0.000 1.102 211 R HN 1.263 nan 8.270 nan 0.000 0.440 212 G N -0.247 108.648 108.800 0.158 0.000 2.234 212 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.260 212 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.260 212 G C 0.066 175.129 174.900 0.271 0.000 0.987 212 G CA 0.618 45.783 45.100 0.109 0.000 0.625 212 G HN 0.572 nan 8.290 nan 0.000 0.532 213 R N 1.042 121.728 120.500 0.309 0.000 2.254 213 R HA 0.493 4.832 4.340 -0.002 0.000 0.318 213 R C 0.468 176.923 176.300 0.259 0.000 1.031 213 R CA -0.448 55.819 56.100 0.277 0.000 0.905 213 R CB 0.458 30.862 30.300 0.175 0.000 1.050 213 R HN 0.385 nan 8.270 nan 0.000 0.456 214 Q N 3.496 123.405 119.800 0.182 0.000 2.289 214 Q HA 0.090 4.429 4.340 -0.002 0.000 0.273 214 Q C 0.229 176.104 176.000 -0.207 0.000 1.029 214 Q CA -0.079 55.551 55.803 -0.288 0.000 0.896 214 Q CB 0.962 29.545 28.738 -0.258 0.000 1.182 214 Q HN 0.658 nan 8.270 nan 0.000 0.385 215 V N 1.960 121.687 119.914 -0.311 0.000 3.398 215 V HA 0.503 4.622 4.120 -0.002 0.000 0.298 215 V C -0.460 175.583 176.094 -0.085 0.000 1.496 215 V CA -0.383 61.789 62.300 -0.214 0.000 1.044 215 V CB -0.094 31.491 31.823 -0.397 0.000 0.880 215 V HN 0.634 nan 8.190 nan 0.000 0.443 216 F N 0.776 120.530 119.950 -0.327 0.000 2.690 216 F HA 0.675 5.201 4.527 -0.002 0.000 0.311 216 F C -1.399 174.268 175.800 -0.222 0.000 1.111 216 F CA -0.354 57.511 58.000 -0.224 0.000 1.003 216 F CB 1.612 40.497 39.000 -0.192 0.000 1.283 216 F HN 0.135 nan 8.300 nan 0.000 0.442 217 Q N 4.910 124.076 119.800 -1.056 0.000 2.327 217 Q HA 0.479 4.818 4.340 -0.002 0.000 0.265 217 Q C -2.175 173.309 176.000 -0.860 0.000 0.993 217 Q CA -0.571 54.788 55.803 -0.740 0.000 0.885 217 Q CB 2.321 30.829 28.738 -0.383 0.000 1.379 217 Q HN 0.839 nan 8.270 nan 0.000 0.408 218 Q N 1.677 121.156 119.800 -0.536 0.000 2.386 218 Q HA 0.491 4.830 4.340 -0.002 0.000 0.274 218 Q C -1.706 174.216 176.000 -0.130 0.000 1.011 218 Q CA -0.487 55.128 55.803 -0.312 0.000 0.867 218 Q CB 2.587 31.197 28.738 -0.214 0.000 1.409 218 Q HN 0.624 nan 8.270 nan 0.000 0.395 219 T N 4.080 118.562 114.554 -0.119 0.000 2.770 219 T HA 0.592 4.941 4.350 -0.002 0.000 0.283 219 T C -0.588 174.042 174.700 -0.117 0.000 0.988 219 T CA -0.435 61.608 62.100 -0.095 0.000 0.957 219 T CB 0.438 69.234 68.868 -0.120 0.000 0.930 219 T HN 0.362 nan 8.240 nan 0.000 0.443 220 I N 2.144 122.664 120.570 -0.082 0.000 2.689 220 I HA 0.509 4.678 4.170 -0.002 0.000 0.299 220 I C -0.018 176.051 176.117 -0.081 0.000 1.059 220 I CA -0.803 60.378 61.300 -0.198 0.000 1.055 220 I CB 2.235 40.085 38.000 -0.250 0.000 1.243 220 I HN 0.501 nan 8.210 nan 0.000 0.425 221 S N 3.510 119.095 115.700 -0.192 0.000 2.605 221 S HA 0.596 5.065 4.470 -0.002 0.000 0.308 221 S C -1.006 173.563 174.600 -0.052 0.000 1.113 221 S CA -0.502 57.671 58.200 -0.046 0.000 1.049 221 S CB 1.794 64.956 63.200 -0.064 0.000 1.001 221 S HN 0.749 nan 8.310 nan 0.000 0.480 222 C N 5.462 124.829 119.300 0.112 0.000 3.006 222 C HA 0.524 4.983 4.460 -0.002 0.000 0.359 222 C C -2.099 173.001 174.990 0.183 0.000 1.103 222 C CA -1.586 57.529 59.018 0.161 0.000 1.286 222 C CB 0.970 28.865 27.740 0.258 0.000 1.694 222 C HN 0.634 nan 8.230 nan 0.000 0.511 223 P HA -0.072 nan 4.420 nan 0.000 0.216 223 P C 0.493 177.859 177.300 0.110 0.000 1.150 223 P CA 1.546 64.715 63.100 0.115 0.000 0.837 223 P CB 0.236 31.984 31.700 0.080 0.000 0.786 224 E N -0.935 119.322 120.200 0.095 0.000 2.419 224 E HA 0.335 4.684 4.350 -0.002 0.000 0.190 224 E C 1.138 177.791 176.600 0.089 0.000 1.040 224 E CA 0.293 56.710 56.400 0.030 0.000 0.900 224 E CB -0.570 29.105 29.700 -0.042 0.000 1.054 224 E HN 0.127 nan 8.360 nan 0.000 0.462 225 G N 0.502 109.413 108.800 0.186 0.000 2.562 225 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.250 225 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.250 225 G C -0.488 174.491 174.900 0.132 0.000 1.269 225 G CA -0.076 45.127 45.100 0.172 0.000 0.919 225 G HN 0.357 nan 8.290 nan 0.000 0.574 226 L N -3.118 118.134 121.223 0.048 0.000 2.303 226 L HA 1.024 5.363 4.340 -0.002 0.000 0.256 226 L C -0.063 176.827 176.870 0.033 0.000 1.034 226 L CA -1.329 53.559 54.840 0.081 0.000 0.832 226 L CB 1.960 44.047 42.059 0.047 0.000 1.403 226 L HN 0.820 nan 8.230 nan 0.000 0.419 227 R N 1.067 121.591 120.500 0.040 0.000 2.514 227 R HA 0.634 4.973 4.340 -0.002 0.000 0.296 227 R C -1.543 174.746 176.300 -0.019 0.000 1.012 227 R CA -0.647 55.444 56.100 -0.015 0.000 0.897 227 R CB 1.898 32.180 30.300 -0.030 0.000 1.184 227 R HN 0.624 nan 8.270 nan 0.000 0.440 228 L N 4.756 125.945 121.223 -0.056 0.000 2.313 228 L HA 0.371 4.710 4.340 -0.002 0.000 0.282 228 L C 0.464 177.305 176.870 -0.048 0.000 1.092 228 L CA -0.458 54.354 54.840 -0.046 0.000 0.831 228 L CB 0.671 42.697 42.059 -0.056 0.000 1.159 228 L HN 0.387 nan 8.230 nan 0.000 0.442 238 L N 2.985 124.151 121.223 -0.095 0.000 2.333 238 L HA 0.758 5.097 4.340 -0.002 0.000 0.269 238 L C -2.047 174.757 176.870 -0.112 0.000 1.010 238 L CA -1.888 52.889 54.840 -0.105 0.000 0.818 238 L CB 1.078 43.074 42.059 -0.105 0.000 1.306 238 L HN 0.142 nan 8.230 nan 0.000 0.430 239 P HA 0.411 nan 4.420 nan 0.000 0.274 239 P C -0.262 176.977 177.300 -0.103 0.000 1.246 239 P CA 0.022 63.048 63.100 -0.122 0.000 0.795 239 P CB 1.064 32.662 31.700 -0.169 0.000 1.006 240 G N 0.072 108.846 108.800 -0.045 0.000 2.788 240 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 240 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 240 G C -1.082 173.868 174.900 0.083 0.000 1.147 240 G CA -0.829 44.288 45.100 0.029 0.000 0.755 240 G HN 0.612 nan 8.290 nan 0.000 0.634 241 W N 4.761 126.056 121.300 -0.007 0.000 2.446 241 W HA 0.444 5.103 4.660 -0.003 0.000 0.316 241 W C -1.850 174.668 176.519 -0.001 0.000 1.376 241 W CA -1.607 55.743 57.345 0.008 0.000 1.300 241 W CB 1.031 30.515 29.460 0.040 0.000 1.351 241 W HN 0.555 nan 8.180 nan 0.000 0.530 242 P HA 0.071 nan 4.420 nan 0.000 0.276 242 P C -0.874 176.496 177.300 0.115 0.000 1.243 242 P CA 0.097 63.179 63.100 -0.031 0.000 0.768 242 P CB 1.607 33.219 31.700 -0.146 0.000 0.856 243 V N 4.612 124.602 119.914 0.126 0.000 2.313 243 V HA 0.181 4.300 4.120 -0.002 0.000 0.278 243 V C 0.546 176.601 176.094 -0.064 0.000 1.017 243 V CA -0.230 62.153 62.300 0.139 0.000 0.823 243 V CB 1.236 33.171 31.823 0.187 0.000 1.010 243 V HN 0.490 nan 8.190 nan 0.000 0.443 244 T N 6.953 121.430 114.554 -0.128 0.000 2.737 244 T HA 0.441 4.789 4.350 -0.002 0.000 0.296 244 T C 0.142 174.559 174.700 -0.472 0.000 0.922 244 T CA -0.151 61.822 62.100 -0.211 0.000 1.079 244 T CB 0.233 69.035 68.868 -0.110 0.000 0.892 244 T HN 0.333 nan 8.240 nan 0.000 0.514 245 L N 6.746 127.768 121.223 -0.336 0.000 2.380 245 L HA 0.305 4.644 4.340 -0.002 0.000 0.273 245 L C -1.371 175.416 176.870 -0.138 0.000 1.138 245 L CA -1.888 52.758 54.840 -0.324 0.000 0.832 245 L CB 0.191 42.231 42.059 -0.031 0.000 1.124 245 L HN 0.383 nan 8.230 nan 0.000 0.454 246 P HA 0.032 nan 4.420 nan 0.000 0.274 246 P C -0.977 176.439 177.300 0.193 0.000 1.237 246 P CA -0.473 62.661 63.100 0.056 0.000 0.793 246 P CB 0.830 32.575 31.700 0.074 0.000 0.977 247 D N 2.058 122.535 120.400 0.129 0.000 2.424 247 D HA 0.030 4.669 4.640 -0.002 0.000 0.244 247 D C -1.025 175.388 176.300 0.188 0.000 1.134 247 D CA -1.590 52.480 54.000 0.116 0.000 0.881 247 D CB 0.492 41.332 40.800 0.065 0.000 1.191 247 D HN 0.197 nan 8.370 nan 0.000 0.445 248 P HA -0.042 nan 4.420 nan 0.000 0.226 248 P C 1.193 178.579 177.300 0.143 0.000 1.153 248 P CA 0.590 63.801 63.100 0.185 0.000 0.777 248 P CB 0.112 31.803 31.700 -0.015 0.000 0.794 249 G N -0.034 108.824 108.800 0.097 0.000 2.559 249 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 249 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 249 G C 1.350 176.299 174.900 0.081 0.000 1.126 249 G CA 0.324 45.469 45.100 0.076 0.000 0.778 249 G HN 0.147 nan 8.290 nan 0.000 0.543 250 M N 1.028 120.688 119.600 0.101 0.000 2.556 250 M HA 0.131 4.610 4.480 -0.002 0.000 0.245 250 M C 1.893 178.248 176.300 0.091 0.000 1.128 250 M CA 1.066 56.419 55.300 0.088 0.000 1.069 250 M CB 0.022 32.675 32.600 0.089 0.000 1.469 250 M HN 0.374 nan 8.290 nan 0.000 0.494 251 S N -1.965 113.805 115.700 0.117 0.000 2.560 251 S HA 0.325 4.794 4.470 -0.002 0.000 0.281 251 S C 0.324 174.997 174.600 0.122 0.000 1.075 251 S CA -0.549 57.718 58.200 0.112 0.000 1.295 251 S CB 0.562 63.831 63.200 0.116 0.000 1.156 251 S HN 0.263 nan 8.310 nan 0.000 0.627 252 L N 0.915 122.219 121.223 0.135 0.000 2.332 252 L HA 0.661 5.000 4.340 -0.002 0.000 0.269 252 L C 1.179 178.098 176.870 0.082 0.000 1.016 252 L CA -0.259 54.652 54.840 0.118 0.000 0.809 252 L CB 1.836 43.976 42.059 0.135 0.000 1.280 252 L HN 0.252 nan 8.230 nan 0.000 0.447 253 T N -2.291 112.304 114.554 0.069 0.000 2.966 253 T HA 0.025 4.374 4.350 -0.002 0.000 0.254 253 T C 0.053 174.781 174.700 0.047 0.000 0.961 253 T CA -0.168 61.964 62.100 0.053 0.000 0.915 253 T CB 0.103 68.999 68.868 0.046 0.000 1.186 253 T HN 0.605 nan 8.240 nan 0.000 0.505 254 D N 1.147 121.577 120.400 0.050 0.000 2.346 254 D HA 0.243 4.882 4.640 -0.002 0.000 0.260 254 D C 1.305 177.632 176.300 0.046 0.000 1.252 254 D CA -0.093 53.933 54.000 0.043 0.000 0.895 254 D CB 0.935 41.759 40.800 0.040 0.000 1.097 254 D HN 0.037 nan 8.370 nan 0.000 0.489 255 R N 2.492 123.016 120.500 0.041 0.000 2.105 255 R HA -0.027 4.312 4.340 -0.002 0.000 0.239 255 R C 2.260 178.592 176.300 0.054 0.000 1.135 255 R CA 1.414 57.541 56.100 0.044 0.000 0.967 255 R CB -0.494 29.829 30.300 0.037 0.000 0.861 255 R HN 0.596 nan 8.270 nan 0.000 0.442 256 G N -0.378 108.451 108.800 0.048 0.000 2.421 256 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 256 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 256 G C 1.413 176.359 174.900 0.077 0.000 1.171 256 G CA 0.919 46.052 45.100 0.055 0.000 0.775 256 G HN 0.201 nan 8.290 nan 0.000 0.543 257 V N 0.932 120.884 119.914 0.063 0.000 2.453 257 V HA -0.120 3.998 4.120 -0.002 0.000 0.247 257 V C 2.871 179.021 176.094 0.095 0.000 1.048 257 V CA 1.786 64.133 62.300 0.078 0.000 1.049 257 V CB -0.344 31.512 31.823 0.056 0.000 0.672 257 V HN 0.357 nan 8.190 nan 0.000 0.457 258 M N -0.311 119.330 119.600 0.069 0.000 2.159 258 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 258 M C 2.496 178.834 176.300 0.063 0.000 1.063 258 M CA 2.060 57.388 55.300 0.046 0.000 1.110 258 M CB -0.497 32.131 32.600 0.047 0.000 1.374 258 M HN 0.406 nan 8.290 nan 0.000 0.411 259 S N -0.305 115.458 115.700 0.105 0.000 2.355 259 S HA -0.193 4.276 4.470 -0.002 0.000 0.222 259 S C 1.895 176.645 174.600 0.251 0.000 1.031 259 S CA 1.145 59.442 58.200 0.161 0.000 0.993 259 S CB -0.372 62.926 63.200 0.163 0.000 0.859 259 S HN 0.546 nan 8.310 nan 0.000 0.453 260 Y N 1.847 122.192 120.300 0.075 0.000 2.181 260 Y HA -0.099 4.450 4.550 -0.002 0.000 0.288 260 Y C 2.193 178.125 175.900 0.054 0.000 1.146 260 Y CA 1.847 59.971 58.100 0.040 0.000 1.164 260 Y CB -0.491 37.964 38.460 -0.008 0.000 0.982 260 Y HN 0.131 nan 8.280 nan 0.000 0.515 261 V N 0.963 120.923 119.914 0.077 0.000 2.343 261 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 261 V C 2.363 178.377 176.094 -0.133 0.000 1.051 261 V CA 2.271 64.494 62.300 -0.128 0.000 1.036 261 V CB -0.594 31.009 31.823 -0.367 0.000 0.654 261 V HN 0.369 nan 8.190 nan 0.000 0.451 262 R N -1.176 119.287 120.500 -0.062 0.000 2.120 262 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 262 R C 2.286 178.540 176.300 -0.076 0.000 1.123 262 R CA 1.274 57.336 56.100 -0.062 0.000 0.975 262 R CB -0.456 29.816 30.300 -0.047 0.000 0.866 262 R HN 0.642 nan 8.270 nan 0.000 0.446 263 H N -0.062 118.922 119.070 -0.145 0.000 2.321 263 H HA -0.079 4.476 4.556 -0.002 0.000 0.300 263 H C 2.251 177.484 175.328 -0.158 0.000 1.087 263 H CA 1.687 57.644 56.048 -0.152 0.000 1.319 263 H CB 0.129 29.760 29.762 -0.218 0.000 1.379 263 H HN -0.010 nan 8.280 nan 0.000 0.501 264 V N 1.097 120.948 119.914 -0.105 0.000 2.343 264 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 264 V C 2.556 178.636 176.094 -0.022 0.000 1.051 264 V CA 1.178 63.429 62.300 -0.081 0.000 1.036 264 V CB -0.492 31.269 31.823 -0.102 0.000 0.654 264 V HN 0.177 nan 8.190 nan 0.000 0.451 265 L N -0.056 121.144 121.223 -0.038 0.000 2.191 265 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 265 L C 2.618 179.478 176.870 -0.018 0.000 1.103 265 L CA 1.999 56.827 54.840 -0.021 0.000 0.769 265 L CB -1.100 40.942 42.059 -0.028 0.000 0.908 265 L HN 0.348 nan 8.230 nan 0.000 0.438 266 S N -1.088 114.595 115.700 -0.028 0.000 2.387 266 S HA -0.152 4.317 4.470 -0.002 0.000 0.226 266 S C 2.145 176.764 174.600 0.031 0.000 1.026 266 S CA 1.178 59.365 58.200 -0.021 0.000 0.972 266 S CB -0.248 62.910 63.200 -0.070 0.000 0.814 266 S HN 0.680 nan 8.310 nan 0.000 0.477 267 c N 0.634 119.266 118.600 0.053 0.000 2.539 267 c HA 0.395 4.963 4.570 -0.002 0.000 0.268 267 c C 2.280 176.412 174.090 0.070 0.000 1.395 267 c CA -0.456 55.945 56.329 0.120 0.000 1.757 267 c CB -1.808 40.780 42.510 0.129 0.000 1.851 267 c HN 0.498 nan 8.230 nan 0.000 0.545 268 L N 1.894 123.129 121.223 0.021 0.000 2.043 268 L HA 0.050 4.389 4.340 -0.002 0.000 0.212 268 L C 2.496 179.323 176.870 -0.073 0.000 1.075 268 L CA 1.753 56.580 54.840 -0.022 0.000 0.752 268 L CB -1.340 40.710 42.059 -0.014 0.000 0.891 268 L HN 0.683 nan 8.230 nan 0.000 0.432 269 G N -0.319 108.455 108.800 -0.043 0.000 2.672 269 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.324 269 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.324 269 G C 0.978 175.822 174.900 -0.093 0.000 1.286 269 G CA 0.383 45.440 45.100 -0.071 0.000 1.004 269 G HN 0.451 nan 8.290 nan 0.000 0.548 270 G N 0.214 108.936 108.800 -0.129 0.000 2.485 270 G HA2 0.384 4.343 3.960 -0.002 0.000 0.221 270 G HA3 0.384 4.343 3.960 -0.002 0.000 0.221 270 G C 1.761 176.603 174.900 -0.097 0.000 1.115 270 G CA 1.885 46.919 45.100 -0.109 0.000 0.751 270 G HN 2.714 nan 8.290 nan 0.000 0.567 271 G N -1.317 107.421 108.800 -0.104 0.000 2.655 271 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.680 271 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.680 271 G C -0.705 174.143 174.900 -0.087 0.000 1.302 271 G CA -0.302 44.748 45.100 -0.084 0.000 0.872 271 G HN 0.753 nan 8.290 nan 0.000 0.540 272 L N 1.312 122.477 121.223 -0.097 0.000 2.261 272 L HA 0.700 5.039 4.340 -0.002 0.000 0.289 272 L C 0.883 177.668 176.870 -0.141 0.000 1.059 272 L CA 0.334 55.087 54.840 -0.146 0.000 0.816 272 L CB 0.158 42.071 42.059 -0.243 0.000 1.191 272 L HN 1.589 nan 8.230 nan 0.000 0.431 273 A N 6.914 129.708 122.820 -0.045 0.000 2.331 273 A HA 0.591 4.910 4.320 -0.002 0.000 0.283 273 A C -0.814 176.845 177.584 0.126 0.000 1.142 273 A CA -0.531 51.552 52.037 0.077 0.000 0.812 273 A CB 0.875 19.977 19.000 0.169 0.000 1.074 273 A HN 0.721 nan 8.150 nan 0.000 0.497 274 L N 4.195 125.483 121.223 0.108 0.000 2.438 274 L HA 0.809 5.148 4.340 -0.002 0.000 0.270 274 L C -1.642 175.288 176.870 0.100 0.000 0.972 274 L CA -0.265 54.557 54.840 -0.031 0.000 0.831 274 L CB 1.453 43.359 42.059 -0.255 0.000 1.273 274 L HN 1.077 nan 8.230 nan 0.000 0.405 275 W N 4.541 125.787 121.300 -0.090 0.000 3.025 275 W HA 0.695 5.351 4.660 -0.006 0.000 0.343 275 W C -1.585 174.989 176.519 0.090 0.000 1.246 275 W CA -1.043 56.281 57.345 -0.036 0.000 1.178 275 W CB 0.888 30.349 29.460 0.003 0.000 1.463 275 W HN 0.709 nan 8.180 nan 0.000 0.578 276 R N 1.700 122.346 120.500 0.243 0.000 2.532 276 R HA 0.815 5.154 4.340 -0.002 0.000 0.295 276 R C -1.354 175.101 176.300 0.258 0.000 0.968 276 R CA -0.659 55.479 56.100 0.063 0.000 0.916 276 R CB 1.693 31.814 30.300 -0.298 0.000 1.124 276 R HN 0.901 nan 8.270 nan 0.000 0.463 277 A N 3.112 126.111 122.820 0.299 0.000 2.530 277 A HA 0.575 4.894 4.320 -0.002 0.000 0.279 277 A C 0.221 177.978 177.584 0.289 0.000 1.109 277 A CA 0.027 52.261 52.037 0.328 0.000 0.763 277 A CB 0.930 20.166 19.000 0.394 0.000 1.257 277 A HN 1.120 nan 8.150 nan 0.000 0.424 278 G N 2.304 111.189 108.800 0.142 0.000 2.556 278 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.283 278 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.283 278 G C 0.952 175.894 174.900 0.070 0.000 1.177 278 G CA 0.886 46.061 45.100 0.126 0.000 0.978 278 G HN 1.774 nan 8.290 nan 0.000 0.554 279 Q N -0.577 119.286 119.800 0.104 0.000 2.403 279 Q HA 0.267 4.606 4.340 -0.002 0.000 0.203 279 Q C 0.262 176.170 176.000 -0.153 0.000 0.932 279 Q CA 0.147 55.938 55.803 -0.020 0.000 0.945 279 Q CB 0.260 28.944 28.738 -0.089 0.000 1.045 279 Q HN 0.523 nan 8.270 nan 0.000 0.511 280 W N 0.682 121.890 121.300 -0.154 0.000 2.627 280 W HA 0.507 5.172 4.660 0.008 0.000 0.339 280 W C -0.901 175.336 176.519 -0.470 0.000 1.058 280 W CA -0.885 56.224 57.345 -0.393 0.000 1.223 280 W CB 1.355 30.363 29.460 -0.753 0.000 1.389 280 W HN -0.050 nan 8.180 nan 0.000 0.541 281 L N 2.445 123.525 121.223 -0.239 0.000 2.296 281 L HA 0.481 4.820 4.340 -0.002 0.000 0.286 281 L C -1.076 175.458 176.870 -0.560 0.000 1.023 281 L CA -0.994 53.689 54.840 -0.260 0.000 0.812 281 L CB 0.287 42.317 42.059 -0.049 0.000 1.223 281 L HN 0.382 nan 8.230 nan 0.000 0.421 282 W N 3.075 123.979 121.300 -0.659 0.000 2.706 282 W HA 0.822 5.479 4.660 -0.004 0.000 0.346 282 W C -0.318 175.575 176.519 -1.043 0.000 1.071 282 W CA -0.645 56.123 57.345 -0.961 0.000 1.206 282 W CB 1.798 30.345 29.460 -1.521 0.000 1.413 282 W HN 0.625 nan 8.180 nan 0.000 0.542 283 A N 1.812 124.367 122.820 -0.441 0.000 2.435 283 A HA 0.820 5.139 4.320 -0.002 0.000 0.304 283 A C -1.500 176.067 177.584 -0.028 0.000 1.064 283 A CA -0.769 51.131 52.037 -0.230 0.000 0.727 283 A CB 2.165 21.094 19.000 -0.118 0.000 1.284 283 A HN 0.637 nan 8.150 nan 0.000 0.415 284 Q N 0.825 120.701 119.800 0.127 0.000 2.295 284 Q HA 0.358 4.697 4.340 -0.002 0.000 0.268 284 Q C -1.214 174.824 176.000 0.063 0.000 1.010 284 Q CA -0.691 55.205 55.803 0.154 0.000 0.856 284 Q CB 1.783 30.700 28.738 0.299 0.000 1.349 284 Q HN 0.755 nan 8.270 nan 0.000 0.412 285 R N 5.346 125.857 120.500 0.018 0.000 2.235 285 R HA 0.213 4.552 4.340 -0.002 0.000 0.338 285 R C 0.000 176.262 176.300 -0.064 0.000 1.087 285 R CA 0.080 56.160 56.100 -0.034 0.000 0.948 285 R CB 0.135 30.410 30.300 -0.041 0.000 1.099 285 R HN 0.836 nan 8.270 nan 0.000 0.483 286 L N 2.834 124.006 121.223 -0.085 0.000 2.341 286 L HA 0.147 4.486 4.340 -0.002 0.000 0.214 286 L C 1.567 178.309 176.870 -0.214 0.000 1.115 286 L CA 0.644 55.413 54.840 -0.118 0.000 0.820 286 L CB -0.137 41.860 42.059 -0.103 0.000 0.944 286 L HN 0.622 nan 8.230 nan 0.000 0.452 287 G N -1.446 107.198 108.800 -0.260 0.000 2.773 287 G HA2 0.119 4.078 3.960 -0.002 0.000 0.186 287 G HA3 0.119 4.078 3.960 -0.002 0.000 0.186 287 G C 0.427 174.962 174.900 -0.608 0.000 1.411 287 G CA -0.278 44.526 45.100 -0.495 0.000 1.054 287 G HN 0.173 nan 8.290 nan 0.000 0.579 288 H N -1.573 117.467 119.070 -0.050 0.000 2.755 288 H HA 0.210 4.764 4.556 -0.002 0.000 0.273 288 H C 0.239 175.507 175.328 -0.099 0.000 1.055 288 H CA -0.510 55.496 56.048 -0.070 0.000 1.191 288 H CB -0.214 29.533 29.762 -0.025 0.000 1.536 288 H HN 0.110 nan 8.280 nan 0.000 0.529 289 c N 3.479 122.070 118.600 -0.015 0.000 2.499 289 c HA 0.131 4.700 4.570 -0.002 0.000 0.386 289 c C 1.010 175.076 174.090 -0.040 0.000 1.293 289 c CA -0.620 55.724 56.329 0.023 0.000 1.884 289 c CB -0.408 42.142 42.510 0.067 0.000 2.509 289 c HN 0.432 nan 8.230 nan 0.000 0.566 290 H N 2.280 121.409 119.070 0.099 0.000 2.975 290 H HA 0.167 4.722 4.556 -0.003 0.000 0.303 290 H C 0.196 175.514 175.328 -0.017 0.000 1.023 290 H CA 0.752 56.804 56.048 0.007 0.000 1.473 290 H CB 0.612 30.446 29.762 0.119 0.000 1.498 290 H HN 0.636 nan 8.280 nan 0.000 0.549 291 T N 5.304 119.798 114.554 -0.100 0.000 2.812 291 T HA 0.359 4.707 4.350 -0.002 0.000 0.282 291 T C -0.567 174.070 174.700 -0.105 0.000 0.990 291 T CA -0.617 61.518 62.100 0.059 0.000 0.960 291 T CB 0.633 69.590 68.868 0.148 0.000 0.948 291 T HN 0.309 nan 8.240 nan 0.000 0.438 292 Y N 1.981 122.538 120.300 0.428 0.000 2.509 292 Y HA 0.734 5.283 4.550 -0.001 0.000 0.341 292 Y C -0.043 176.119 175.900 0.438 0.000 1.038 292 Y CA -1.181 57.116 58.100 0.328 0.000 1.089 292 Y CB 1.434 39.975 38.460 0.135 0.000 1.241 292 Y HN 0.674 nan 8.280 nan 0.000 0.468 293 W N 0.316 121.744 121.300 0.213 0.000 2.975 293 W HA 0.938 5.595 4.660 -0.004 0.000 0.342 293 W C -1.855 174.640 176.519 -0.039 0.000 1.168 293 W CA -1.866 55.508 57.345 0.049 0.000 1.141 293 W CB 1.362 30.783 29.460 -0.065 0.000 1.445 293 W HN 0.788 nan 8.180 nan 0.000 0.560 294 A N 1.222 124.138 122.820 0.159 0.000 2.577 294 A HA 0.564 4.883 4.320 -0.002 0.000 0.297 294 A C -2.000 175.768 177.584 0.306 0.000 1.060 294 A CA -0.671 51.387 52.037 0.035 0.000 0.697 294 A CB 1.340 20.368 19.000 0.046 0.000 1.281 294 A HN 0.521 nan 8.150 nan 0.000 0.402 295 V N 1.621 121.710 119.914 0.292 0.000 2.407 295 V HA 0.755 4.873 4.120 -0.002 0.000 0.278 295 V C 0.573 176.807 176.094 0.232 0.000 1.037 295 V CA 0.417 62.906 62.300 0.314 0.000 0.900 295 V CB 1.088 33.140 31.823 0.382 0.000 0.983 295 V HN 1.135 nan 8.190 nan 0.000 0.459 296 S N 3.129 118.981 115.700 0.253 0.000 2.929 296 S HA 0.577 5.046 4.470 -0.002 0.000 0.311 296 S C -0.769 173.894 174.600 0.105 0.000 1.213 296 S CA -0.627 57.672 58.200 0.165 0.000 0.908 296 S CB 1.501 64.788 63.200 0.145 0.000 1.287 296 S HN 0.724 nan 8.310 nan 0.000 0.594 297 E N 1.234 121.469 120.200 0.059 0.000 2.405 297 E HA 0.294 4.643 4.350 -0.002 0.000 0.253 297 E C 0.817 177.507 176.600 0.150 0.000 1.257 297 E CA -0.110 56.292 56.400 0.004 0.000 0.960 297 E CB 0.246 29.934 29.700 -0.018 0.000 1.077 297 E HN 0.517 nan 8.360 nan 0.000 0.512 298 E N 0.002 120.252 120.200 0.083 0.000 2.338 298 E HA -0.072 4.277 4.350 -0.002 0.000 0.197 298 E C 0.197 177.004 176.600 0.344 0.000 1.007 298 E CA 0.454 56.973 56.400 0.199 0.000 0.849 298 E CB -0.077 29.701 29.700 0.130 0.000 0.774 298 E HN 0.332 nan 8.360 nan 0.000 0.506 299 L N 1.347 122.674 121.223 0.173 0.000 2.375 299 L HA 0.215 4.554 4.340 -0.002 0.000 0.271 299 L C 0.543 177.252 176.870 -0.269 0.000 1.107 299 L CA -0.625 54.229 54.840 0.022 0.000 0.806 299 L CB 0.835 42.853 42.059 -0.068 0.000 1.146 299 L HN 0.039 nan 8.230 nan 0.000 0.447 300 L N 5.647 126.513 121.223 -0.596 0.000 2.584 300 L HA 0.124 4.463 4.340 -0.002 0.000 0.272 300 L C -1.713 174.610 176.870 -0.912 0.000 1.195 300 L CA -1.146 52.891 54.840 -1.339 0.000 0.920 300 L CB 0.502 41.955 42.059 -1.009 0.000 1.173 300 L HN 0.415 nan 8.230 nan 0.000 0.489 301 P HA 0.146 nan 4.420 nan 0.000 0.275 301 P C -1.137 175.867 177.300 -0.494 0.000 1.228 301 P CA -0.409 62.339 63.100 -0.586 0.000 0.786 301 P CB 0.802 32.226 31.700 -0.460 0.000 0.927 302 N N -0.322 118.191 118.700 -0.312 0.000 2.408 302 N HA 0.067 4.806 4.740 -0.002 0.000 0.260 302 N C 1.653 177.038 175.510 -0.208 0.000 1.242 302 N CA -0.076 52.816 53.050 -0.263 0.000 0.959 302 N CB 0.300 38.686 38.487 -0.168 0.000 1.201 302 N HN 0.376 nan 8.380 nan 0.000 0.511 303 S N -0.071 115.515 115.700 -0.190 0.000 2.374 303 S HA -0.093 4.376 4.470 -0.002 0.000 0.227 303 S C 1.489 176.241 174.600 0.253 0.000 1.037 303 S CA 0.950 59.144 58.200 -0.009 0.000 1.024 303 S CB -1.291 61.906 63.200 -0.005 0.000 0.861 303 S HN 0.887 nan 8.310 nan 0.000 0.456 304 G N 2.254 111.107 108.800 0.089 0.000 2.651 304 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.315 304 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.315 304 G C 0.416 175.431 174.900 0.191 0.000 1.258 304 G CA 0.780 45.918 45.100 0.062 0.000 1.002 304 G HN 0.759 nan 8.290 nan 0.000 0.551 305 H N 2.129 121.210 119.070 0.018 0.000 2.524 305 H HA 0.435 4.990 4.556 -0.002 0.000 0.280 305 H C 1.387 176.656 175.328 -0.098 0.000 1.018 305 H CA 0.120 56.146 56.048 -0.036 0.000 1.165 305 H CB -0.080 29.648 29.762 -0.057 0.000 1.411 305 H HN 1.441 nan 8.280 nan 0.000 0.569 306 G N 1.661 110.482 108.800 0.034 0.000 2.655 306 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.680 306 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.680 306 G C -2.778 171.609 174.900 -0.855 0.000 1.302 306 G CA -0.982 43.892 45.100 -0.376 0.000 0.872 306 G HN 0.072 nan 8.290 nan 0.000 0.540 307 P HA 0.334 nan 4.420 nan 0.000 0.274 307 P C -0.099 176.687 177.300 -0.857 0.000 1.256 307 P CA -0.079 62.084 63.100 -1.562 0.000 0.795 307 P CB 0.774 31.508 31.700 -1.610 0.000 1.038 308 D N -1.023 118.824 120.400 -0.921 0.000 2.224 308 D HA 0.140 4.779 4.640 -0.002 0.000 0.205 308 D C 1.200 176.958 176.300 -0.904 0.000 0.965 308 D CA 1.344 54.794 54.000 -0.916 0.000 0.852 308 D CB -0.142 39.886 40.800 -1.287 0.000 0.947 308 D HN 0.660 nan 8.370 nan 0.000 0.494 309 G N -0.495 107.696 108.800 -1.015 0.000 2.322 309 G HA2 0.239 4.198 3.960 -0.002 0.000 0.295 309 G HA3 0.239 4.198 3.960 -0.002 0.000 0.295 309 G C -1.768 173.064 174.900 -0.113 0.000 1.369 309 G CA -0.838 44.014 45.100 -0.414 0.000 0.821 309 G HN 0.003 nan 8.290 nan 0.000 0.536 310 E N -0.220 120.086 120.200 0.176 0.000 2.179 310 E HA 0.557 4.906 4.350 -0.002 0.000 0.275 310 E C -0.277 176.490 176.600 0.278 0.000 0.945 310 E CA -0.703 55.767 56.400 0.117 0.000 0.792 310 E CB 1.831 31.506 29.700 -0.041 0.000 1.125 310 E HN 0.326 nan 8.360 nan 0.000 0.397 311 V N 7.163 127.247 119.914 0.285 0.000 2.529 311 V HA 0.145 4.263 4.120 -0.002 0.000 0.292 311 V C -1.686 174.471 176.094 0.106 0.000 1.028 311 V CA -0.996 61.441 62.300 0.229 0.000 1.074 311 V CB 0.362 32.307 31.823 0.203 0.000 0.958 311 V HN 0.740 nan 8.190 nan 0.000 0.481 312 P HA 0.179 nan 4.420 nan 0.000 0.274 312 P C -0.024 177.302 177.300 0.044 0.000 1.237 312 P CA -0.412 62.730 63.100 0.070 0.000 0.793 312 P CB 1.649 33.397 31.700 0.080 0.000 0.977 313 K N 0.665 121.079 120.400 0.024 0.000 2.329 313 K HA 0.030 4.349 4.320 -0.002 0.000 0.198 313 K C 1.097 177.702 176.600 0.008 0.000 1.085 313 K CA 0.291 56.580 56.287 0.003 0.000 0.961 313 K CB 0.075 32.560 32.500 -0.025 0.000 0.971 313 K HN 0.166 nan 8.250 nan 0.000 0.502 314 D N 1.869 122.278 120.400 0.014 0.000 2.312 314 D HA -0.068 4.571 4.640 -0.002 0.000 0.211 314 D C 0.082 176.387 176.300 0.009 0.000 0.964 314 D CA 1.043 55.048 54.000 0.008 0.000 0.877 314 D CB 0.301 41.108 40.800 0.011 0.000 0.924 314 D HN 0.399 nan 8.370 nan 0.000 0.515 315 K N 0.102 120.517 120.400 0.025 0.000 2.578 315 K HA 0.307 4.626 4.320 -0.002 0.000 0.287 315 K C -0.774 175.869 176.600 0.072 0.000 1.010 315 K CA -1.028 55.275 56.287 0.027 0.000 0.889 315 K CB 1.669 34.176 32.500 0.011 0.000 1.514 315 K HN -0.156 nan 8.250 nan 0.000 0.424 316 E N 0.341 120.594 120.200 0.087 0.000 2.404 316 E HA 0.387 4.735 4.350 -0.002 0.000 0.261 316 E C -0.303 176.400 176.600 0.171 0.000 1.074 316 E CA -0.826 55.675 56.400 0.168 0.000 0.917 316 E CB 0.740 30.515 29.700 0.125 0.000 0.965 316 E HN 0.676 nan 8.360 nan 0.000 0.433 317 G N 0.777 109.688 108.800 0.185 0.000 2.643 317 G HA2 0.515 4.473 3.960 -0.002 0.000 0.305 317 G HA3 0.515 4.473 3.960 -0.002 0.000 0.305 317 G C -0.334 174.546 174.900 -0.033 0.000 1.387 317 G CA -0.693 44.474 45.100 0.112 0.000 0.982 317 G HN 0.635 nan 8.290 nan 0.000 0.501 318 G N -0.139 108.501 108.800 -0.266 0.000 2.378 318 G HA2 0.469 4.428 3.960 -0.002 0.000 0.255 318 G HA3 0.469 4.428 3.960 -0.002 0.000 0.255 318 G C 0.932 175.578 174.900 -0.423 0.000 1.270 318 G CA 0.359 45.023 45.100 -0.727 0.000 0.876 318 G HN 1.427 nan 8.290 nan 0.000 0.521 319 V N 0.370 120.005 119.914 -0.465 0.000 3.548 319 V HA 0.588 4.707 4.120 -0.002 0.000 0.279 319 V C 0.046 176.015 176.094 -0.209 0.000 1.446 319 V CA -0.177 61.646 62.300 -0.796 0.000 1.023 319 V CB -0.469 30.770 31.823 -0.973 0.000 0.820 319 V HN 0.511 nan 8.190 nan 0.000 0.438 320 F N 1.099 120.893 119.950 -0.260 0.000 2.622 320 F HA 0.694 5.220 4.527 -0.002 0.000 0.318 320 F C -1.913 173.478 175.800 -0.682 0.000 1.135 320 F CA -0.685 57.136 58.000 -0.299 0.000 1.015 320 F CB 1.924 40.823 39.000 -0.167 0.000 1.275 320 F HN 0.010 nan 8.300 nan 0.000 0.457 321 D N 5.400 124.927 120.400 -1.455 0.000 2.425 321 D HA 0.199 4.838 4.640 -0.002 0.000 0.240 321 D C 0.422 176.109 176.300 -1.021 0.000 1.080 321 D CA -0.355 52.654 54.000 -1.651 0.000 0.836 321 D CB 1.835 41.496 40.800 -1.898 0.000 1.125 321 D HN 0.615 nan 8.370 nan 0.000 0.525 322 L N 4.370 125.282 121.223 -0.518 0.000 2.191 322 L HA 0.131 4.470 4.340 -0.002 0.000 0.212 322 L C 1.923 178.773 176.870 -0.034 0.000 1.103 322 L CA 2.080 56.888 54.840 -0.054 0.000 0.769 322 L CB -0.538 41.616 42.059 0.159 0.000 0.908 322 L HN 0.588 nan 8.230 nan 0.000 0.438 323 G N -0.009 108.626 108.800 -0.274 0.000 2.587 323 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 323 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 323 G C -0.565 174.463 174.900 0.214 0.000 1.240 323 G CA 0.979 45.957 45.100 -0.204 0.000 0.794 323 G HN 0.355 nan 8.290 nan 0.000 0.580 324 P HA -0.085 nan 4.420 nan 0.000 0.218 324 P C 1.561 178.905 177.300 0.073 0.000 1.148 324 P CA 0.658 63.823 63.100 0.109 0.000 0.822 324 P CB -0.115 31.564 31.700 -0.035 0.000 0.784 325 F N 0.165 120.057 119.950 -0.097 0.000 2.102 325 F HA -0.192 4.333 4.527 -0.002 0.000 0.298 325 F C 1.863 177.714 175.800 0.085 0.000 1.105 325 F CA 1.486 59.492 58.000 0.011 0.000 1.239 325 F CB -0.512 38.546 39.000 0.097 0.000 0.991 325 F HN -0.241 nan 8.300 nan 0.000 0.474 326 I N -0.154 120.534 120.570 0.196 0.000 2.315 326 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 326 I C 2.485 178.598 176.117 -0.008 0.000 1.117 326 I CA 0.949 62.304 61.300 0.093 0.000 1.404 326 I CB -1.454 36.672 38.000 0.212 0.000 1.071 326 I HN 0.061 nan 8.210 nan 0.000 0.419 327 V N 1.209 121.147 119.914 0.042 0.000 2.343 327 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 327 V C 2.129 178.190 176.094 -0.055 0.000 1.051 327 V CA 1.919 64.203 62.300 -0.027 0.000 1.036 327 V CB -0.660 31.142 31.823 -0.035 0.000 0.654 327 V HN 0.314 nan 8.190 nan 0.000 0.451 328 D N -0.326 120.028 120.400 -0.076 0.000 2.178 328 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 328 D C 1.891 178.131 176.300 -0.100 0.000 0.974 328 D CA 0.821 54.768 54.000 -0.088 0.000 0.841 328 D CB -0.237 40.498 40.800 -0.108 0.000 0.953 328 D HN 0.343 nan 8.370 nan 0.000 0.478 329 L N 0.671 121.767 121.223 -0.213 0.000 2.056 329 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 329 L C 2.009 178.896 176.870 0.028 0.000 1.078 329 L CA 1.283 56.043 54.840 -0.134 0.000 0.749 329 L CB -0.396 41.502 42.059 -0.267 0.000 0.901 329 L HN -0.017 nan 8.230 nan 0.000 0.433 330 I N -1.112 119.437 120.570 -0.034 0.000 2.179 330 I HA -0.299 3.869 4.170 -0.002 0.000 0.242 330 I C 2.188 178.301 176.117 -0.007 0.000 1.088 330 I CA 1.666 62.946 61.300 -0.035 0.000 1.357 330 I CB -0.709 37.255 38.000 -0.060 0.000 1.051 330 I HN 0.242 nan 8.210 nan 0.000 0.409 331 T N 1.037 115.594 114.554 0.005 0.000 2.759 331 T HA -0.228 4.121 4.350 -0.002 0.000 0.269 331 T C 1.652 176.395 174.700 0.071 0.000 1.042 331 T CA 1.514 63.626 62.100 0.020 0.000 1.140 331 T CB -0.416 68.462 68.868 0.017 0.000 0.864 331 T HN 0.284 nan 8.240 nan 0.000 0.455 332 F N 2.650 122.568 119.950 -0.052 0.000 2.102 332 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 332 F C 2.625 178.417 175.800 -0.013 0.000 1.105 332 F CA 1.790 59.772 58.000 -0.031 0.000 1.239 332 F CB -1.075 37.904 39.000 -0.035 0.000 0.991 332 F HN 0.231 nan 8.300 nan 0.000 0.474 333 T N -2.170 112.297 114.554 -0.145 0.000 2.962 333 T HA -0.138 4.211 4.350 -0.002 0.000 0.270 333 T C 1.480 176.072 174.700 -0.181 0.000 1.088 333 T CA 1.345 63.306 62.100 -0.230 0.000 1.127 333 T CB -0.511 68.315 68.868 -0.069 0.000 0.883 333 T HN 0.414 nan 8.240 nan 0.000 0.493 334 E N 1.148 121.278 120.200 -0.116 0.000 2.435 334 E HA 0.182 4.531 4.350 -0.002 0.000 0.195 334 E C 1.766 178.311 176.600 -0.092 0.000 1.029 334 E CA 0.532 56.881 56.400 -0.085 0.000 0.865 334 E CB -0.311 29.358 29.700 -0.052 0.000 0.833 334 E HN 0.744 nan 8.360 nan 0.000 0.510 335 G N 2.138 110.860 108.800 -0.130 0.000 2.148 335 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.254 335 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.254 335 G C 0.865 175.746 174.900 -0.031 0.000 0.981 335 G CA 0.776 45.813 45.100 -0.105 0.000 0.670 335 G HN 0.380 nan 8.290 nan 0.000 0.528 336 S N -0.983 114.712 115.700 -0.008 0.000 2.602 336 S HA 0.649 5.118 4.470 -0.002 0.000 0.240 336 S C 0.784 175.407 174.600 0.039 0.000 0.992 336 S CA 0.651 58.857 58.200 0.010 0.000 0.971 336 S CB 1.180 64.378 63.200 -0.003 0.000 0.855 336 S HN 1.910 nan 8.310 nan 0.000 0.481 337 G N 1.325 110.176 108.800 0.085 0.000 2.601 337 G HA2 0.547 4.506 3.960 -0.002 0.000 0.291 337 G HA3 0.547 4.506 3.960 -0.002 0.000 0.291 337 G C -1.195 173.832 174.900 0.211 0.000 1.456 337 G CA -1.198 43.968 45.100 0.111 0.000 0.804 337 G HN 0.451 nan 8.290 nan 0.000 0.499 338 R N -0.546 120.026 120.500 0.121 0.000 2.637 338 R HA 0.688 5.027 4.340 -0.002 0.000 0.269 338 R C 0.544 176.778 176.300 -0.111 0.000 1.089 338 R CA -0.213 55.932 56.100 0.075 0.000 1.177 338 R CB 0.509 30.814 30.300 0.009 0.000 1.091 338 R HN 0.469 nan 8.270 nan 0.000 0.540 339 S N 2.309 117.725 115.700 -0.474 0.000 2.525 339 S HA 0.164 4.633 4.470 -0.002 0.000 0.285 339 S C -1.811 172.579 174.600 -0.350 0.000 1.283 339 S CA -1.159 56.496 58.200 -0.908 0.000 1.072 339 S CB 0.056 62.710 63.200 -0.911 0.000 0.867 339 S HN 0.634 nan 8.310 nan 0.000 0.492 340 P HA 0.151 nan 4.420 nan 0.000 0.271 340 P C -0.768 176.629 177.300 0.162 0.000 1.218 340 P CA -0.250 62.800 63.100 -0.083 0.000 0.780 340 P CB 0.504 32.003 31.700 -0.336 0.000 0.901 341 R N 1.898 122.517 120.500 0.199 0.000 2.490 341 R HA 0.276 4.615 4.340 -0.002 0.000 0.278 341 R C 0.305 176.828 176.300 0.372 0.000 1.069 341 R CA -0.071 56.103 56.100 0.124 0.000 1.080 341 R CB 0.204 30.551 30.300 0.079 0.000 1.030 341 R HN 0.611 nan 8.270 nan 0.000 0.491 342 Y N -2.094 118.359 120.300 0.256 0.000 2.729 342 Y HA 0.484 5.032 4.550 -0.002 0.000 0.266 342 Y C -0.156 175.666 175.900 -0.130 0.000 1.064 342 Y CA -0.967 57.132 58.100 -0.002 0.000 1.251 342 Y CB 0.070 38.433 38.460 -0.162 0.000 1.379 342 Y HN 0.474 nan 8.280 nan 0.000 0.569 343 A N 2.085 124.776 122.820 -0.215 0.000 2.309 343 A HA 0.609 4.928 4.320 -0.002 0.000 0.290 343 A C -0.943 176.616 177.584 -0.042 0.000 1.206 343 A CA -0.313 51.656 52.037 -0.114 0.000 0.850 343 A CB 0.068 18.992 19.000 -0.126 0.000 1.118 343 A HN 0.280 nan 8.150 nan 0.000 0.523 344 L N 2.457 123.607 121.223 -0.122 0.000 2.289 344 L HA 0.455 4.794 4.340 -0.002 0.000 0.285 344 L C -0.680 176.014 176.870 -0.293 0.000 1.049 344 L CA 0.087 54.853 54.840 -0.124 0.000 0.804 344 L CB 0.629 42.606 42.059 -0.136 0.000 1.195 344 L HN 0.742 nan 8.230 nan 0.000 0.428 345 W N 3.886 125.104 121.300 -0.137 0.000 2.532 345 W HA 0.568 5.226 4.660 -0.003 0.000 0.321 345 W C -0.870 175.595 176.519 -0.090 0.000 1.037 345 W CA -0.212 57.131 57.345 -0.003 0.000 1.220 345 W CB 1.305 30.833 29.460 0.113 0.000 1.361 345 W HN 0.201 nan 8.180 nan 0.000 0.468 346 F N 3.379 123.658 119.950 0.549 0.000 2.449 346 F HA 0.393 4.918 4.527 -0.003 0.000 0.342 346 F C 0.112 176.224 175.800 0.520 0.000 1.127 346 F CA -0.932 57.371 58.000 0.505 0.000 0.975 346 F CB 1.087 40.289 39.000 0.336 0.000 1.146 346 F HN 0.136 nan 8.300 nan 0.000 0.444 347 C N 5.750 125.498 119.300 0.748 0.000 2.285 347 C HA 0.786 5.245 4.460 -0.002 0.000 0.335 347 C C -0.361 174.983 174.990 0.590 0.000 1.267 347 C CA -0.484 58.908 59.018 0.622 0.000 1.762 347 C CB -0.618 27.550 27.740 0.713 0.000 2.365 347 C HN 0.596 nan 8.230 nan 0.000 0.527 348 V N 7.603 127.799 119.914 0.470 0.000 2.347 348 V HA 0.675 4.794 4.120 -0.002 0.000 0.280 348 V C 0.987 177.310 176.094 0.380 0.000 1.021 348 V CA 0.204 62.735 62.300 0.384 0.000 0.847 348 V CB 0.928 32.921 31.823 0.284 0.000 0.990 348 V HN 1.114 nan 8.190 nan 0.000 0.444 349 G N 3.611 112.653 108.800 0.403 0.000 2.642 349 G HA2 0.604 4.563 3.960 -0.002 0.000 0.291 349 G HA3 0.604 4.563 3.960 -0.002 0.000 0.291 349 G C -0.392 174.651 174.900 0.239 0.000 1.345 349 G CA -0.590 44.751 45.100 0.403 0.000 1.043 349 G HN 0.625 nan 8.290 nan 0.000 0.528 350 E N -0.993 119.335 120.200 0.212 0.000 2.385 350 E HA 0.220 4.569 4.350 -0.002 0.000 0.254 350 E C 1.636 178.406 176.600 0.284 0.000 1.228 350 E CA 0.243 56.737 56.400 0.157 0.000 0.956 350 E CB 0.967 30.735 29.700 0.114 0.000 1.116 350 E HN 0.436 nan 8.360 nan 0.000 0.507 351 S N 0.189 116.049 115.700 0.268 0.000 2.428 351 S HA -0.100 4.369 4.470 -0.002 0.000 0.230 351 S C 0.565 175.432 174.600 0.446 0.000 1.014 351 S CA 0.017 58.390 58.200 0.288 0.000 0.957 351 S CB -0.017 63.316 63.200 0.221 0.000 0.784 351 S HN 0.598 nan 8.310 nan 0.000 0.499 352 W N 5.041 126.468 121.300 0.211 0.000 2.388 352 W HA 0.302 4.962 4.660 -0.000 0.000 0.308 352 W C -2.655 173.969 176.519 0.174 0.000 1.263 352 W CA -2.406 55.043 57.345 0.173 0.000 1.286 352 W CB 1.143 30.668 29.460 0.108 0.000 1.294 352 W HN 0.168 nan 8.180 nan 0.000 0.493 353 P HA -0.030 nan 4.420 nan 0.000 0.232 353 P C -0.363 176.729 177.300 -0.347 0.000 1.738 353 P CA 0.844 63.717 63.100 -0.379 0.000 0.948 353 P CB 0.026 31.378 31.700 -0.581 0.000 1.943 354 Q N 0.072 119.777 119.800 -0.159 0.000 2.028 354 Q HA 0.025 4.364 4.340 -0.002 0.000 0.207 354 Q C 0.578 176.644 176.000 0.110 0.000 0.776 354 Q CA -0.063 55.721 55.803 -0.032 0.000 1.015 354 Q CB 0.653 29.397 28.738 0.010 0.000 1.215 354 Q HN 0.276 nan 8.270 nan 0.000 0.445 355 D N 0.065 120.561 120.400 0.160 0.000 2.349 355 D HA -0.094 4.545 4.640 -0.002 0.000 0.215 355 D C -0.200 176.165 176.300 0.108 0.000 1.016 355 D CA 0.100 54.211 54.000 0.184 0.000 0.870 355 D CB 0.055 41.057 40.800 0.337 0.000 0.917 355 D HN 0.085 nan 8.370 nan 0.000 0.524 356 Q N 0.941 120.783 119.800 0.069 0.000 2.429 356 Q HA -0.153 4.186 4.340 -0.002 0.000 0.365 356 Q C -1.533 174.491 176.000 0.041 0.000 1.384 356 Q CA 0.356 56.167 55.803 0.014 0.000 1.089 356 Q CB -1.248 27.485 28.738 -0.009 0.000 1.264 356 Q HN 0.379 nan 8.270 nan 0.000 0.342 357 P HA -0.239 nan 4.420 nan 0.000 0.217 357 P C 0.837 178.208 177.300 0.120 0.000 1.148 357 P CA 1.278 64.482 63.100 0.173 0.000 0.828 357 P CB -0.267 31.652 31.700 0.366 0.000 0.783 358 W N 1.298 122.528 121.300 -0.116 0.000 2.525 358 W HA -0.078 4.583 4.660 0.001 0.000 0.259 358 W C 1.244 177.701 176.519 -0.103 0.000 1.253 358 W CA 1.403 58.677 57.345 -0.119 0.000 1.262 358 W CB -0.444 28.883 29.460 -0.222 0.000 1.122 358 W HN 0.009 nan 8.180 nan 0.000 0.607 359 T N 0.616 115.163 114.554 -0.012 0.000 2.698 359 T HA -0.158 4.191 4.350 -0.002 0.000 0.260 359 T C 1.672 176.278 174.700 -0.157 0.000 1.044 359 T CA 1.481 63.537 62.100 -0.072 0.000 1.149 359 T CB -0.147 68.697 68.868 -0.039 0.000 0.864 359 T HN 0.068 nan 8.240 nan 0.000 0.419 360 K N 0.156 120.465 120.400 -0.151 0.000 2.356 360 K HA 0.227 4.545 4.320 -0.002 0.000 0.195 360 K C 0.261 176.745 176.600 -0.192 0.000 1.037 360 K CA -0.087 56.097 56.287 -0.172 0.000 1.014 360 K CB 0.221 32.612 32.500 -0.182 0.000 0.815 360 K HN 0.098 nan 8.250 nan 0.000 0.507 361 R N 1.033 121.413 120.500 -0.200 0.000 3.251 361 R HA -0.183 4.156 4.340 -0.002 0.000 0.249 361 R C 0.637 176.907 176.300 -0.050 0.000 0.949 361 R CA -0.083 55.907 56.100 -0.183 0.000 0.645 361 R CB -2.049 28.007 30.300 -0.407 0.000 1.065 361 R HN 0.236 nan 8.270 nan 0.000 0.452 362 L N -0.968 120.251 121.223 -0.006 0.000 2.141 362 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 362 L C 0.794 177.817 176.870 0.254 0.000 1.094 362 L CA 0.979 55.859 54.840 0.067 0.000 0.763 362 L CB 0.134 42.145 42.059 -0.080 0.000 0.908 362 L HN 0.064 nan 8.230 nan 0.000 0.437 363 V N 1.451 121.562 119.914 0.327 0.000 2.349 363 V HA 0.365 4.484 4.120 -0.002 0.000 0.284 363 V C -0.114 176.230 176.094 0.417 0.000 1.014 363 V CA -0.210 62.345 62.300 0.424 0.000 0.826 363 V CB 1.612 33.663 31.823 0.381 0.000 1.009 363 V HN 0.091 nan 8.190 nan 0.000 0.431 364 M N 5.239 125.128 119.600 0.481 0.000 2.326 364 M HA 0.613 5.091 4.480 -0.002 0.000 0.306 364 M C -1.017 175.675 176.300 0.654 0.000 1.054 364 M CA -0.603 55.026 55.300 0.547 0.000 0.922 364 M CB 2.088 34.973 32.600 0.475 0.000 1.632 364 M HN 0.289 nan 8.290 nan 0.000 0.436 365 V N 2.995 123.268 119.914 0.599 0.000 2.483 365 V HA 0.429 4.548 4.120 -0.002 0.000 0.297 365 V C -0.188 176.060 176.094 0.256 0.000 1.027 365 V CA -0.958 61.604 62.300 0.436 0.000 0.855 365 V CB 2.238 34.276 31.823 0.359 0.000 0.995 365 V HN 0.795 nan 8.190 nan 0.000 0.424 366 K N 4.025 124.365 120.400 -0.099 0.000 2.183 366 K HA 0.722 5.041 4.320 -0.002 0.000 0.274 366 K C -1.370 175.108 176.600 -0.203 0.000 1.009 366 K CA -0.404 55.481 56.287 -0.671 0.000 0.888 366 K CB 1.681 33.414 32.500 -1.279 0.000 1.078 366 K HN 0.473 nan 8.250 nan 0.000 0.459 367 V N 4.995 124.835 119.914 -0.124 0.000 2.407 367 V HA 0.289 4.408 4.120 -0.002 0.000 0.291 367 V C -0.828 175.289 176.094 0.039 0.000 1.018 367 V CA -0.936 61.400 62.300 0.059 0.000 0.842 367 V CB 1.624 33.576 31.823 0.214 0.000 0.996 367 V HN 0.546 nan 8.190 nan 0.000 0.426 368 V N 7.693 127.647 119.914 0.067 0.000 2.357 368 V HA 0.398 4.517 4.120 -0.002 0.000 0.284 368 V C -2.472 173.648 176.094 0.043 0.000 1.018 368 V CA -2.080 60.260 62.300 0.068 0.000 0.841 368 V CB 2.180 34.041 31.823 0.062 0.000 0.991 368 V HN 0.704 nan 8.190 nan 0.000 0.437 369 P HA 0.164 nan 4.420 nan 0.000 0.275 369 P C 1.156 178.221 177.300 -0.393 0.000 1.276 369 P CA -0.102 62.853 63.100 -0.241 0.000 0.782 369 P CB 0.682 32.276 31.700 -0.178 0.000 0.851 370 T N -0.640 113.669 114.554 -0.410 0.000 2.929 370 T HA -0.228 4.121 4.350 -0.002 0.000 0.271 370 T C 1.651 176.110 174.700 -0.402 0.000 1.085 370 T CA 1.428 63.266 62.100 -0.438 0.000 1.125 370 T CB -1.447 67.063 68.868 -0.598 0.000 0.874 370 T HN 0.515 nan 8.240 nan 0.000 0.494 371 C N 1.372 120.379 119.300 -0.488 0.000 2.425 371 C HA 0.149 4.608 4.460 -0.002 0.000 0.277 371 C C 2.584 177.308 174.990 -0.444 0.000 1.280 371 C CA -0.035 58.702 59.018 -0.468 0.000 1.744 371 C CB -1.859 25.386 27.740 -0.825 0.000 1.989 371 C HN 0.525 nan 8.230 nan 0.000 0.491 372 L N 0.869 121.734 121.223 -0.597 0.000 2.072 372 L HA -0.080 4.259 4.340 -0.002 0.000 0.205 372 L C 3.227 179.692 176.870 -0.675 0.000 1.079 372 L CA 1.853 56.342 54.840 -0.584 0.000 0.752 372 L CB -0.915 40.656 42.059 -0.814 0.000 0.906 372 L HN 0.387 nan 8.230 nan 0.000 0.436 373 R N 0.876 120.799 120.500 -0.962 0.000 2.091 373 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 373 R C 2.291 178.384 176.300 -0.345 0.000 1.136 373 R CA 1.575 57.112 56.100 -0.938 0.000 0.959 373 R CB -0.200 29.774 30.300 -0.542 0.000 0.856 373 R HN 0.322 nan 8.270 nan 0.000 0.437 374 A N 1.096 123.780 122.820 -0.226 0.000 1.930 374 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 374 A C 2.218 179.777 177.584 -0.041 0.000 1.175 374 A CA 1.011 52.998 52.037 -0.083 0.000 0.627 374 A CB -0.414 18.577 19.000 -0.016 0.000 0.815 374 A HN 0.348 nan 8.150 nan 0.000 0.443 375 L N -0.584 120.639 121.223 -0.001 0.000 2.083 375 L HA -0.149 4.189 4.340 -0.002 0.000 0.209 375 L C 2.485 179.494 176.870 0.232 0.000 1.083 375 L CA 0.953 55.905 54.840 0.186 0.000 0.752 375 L CB -0.530 41.702 42.059 0.288 0.000 0.899 375 L HN 0.242 nan 8.230 nan 0.000 0.433 376 V N -0.291 119.721 119.914 0.164 0.000 2.358 376 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 376 V C 2.486 178.683 176.094 0.172 0.000 1.047 376 V CA 1.825 64.237 62.300 0.186 0.000 1.035 376 V CB -0.356 31.587 31.823 0.200 0.000 0.658 376 V HN 0.401 nan 8.190 nan 0.000 0.452 377 E N 0.068 120.321 120.200 0.089 0.000 2.110 377 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 377 E C 1.980 178.602 176.600 0.037 0.000 0.988 377 E CA 1.569 58.010 56.400 0.068 0.000 0.804 377 E CB -0.357 29.357 29.700 0.023 0.000 0.745 377 E HN 0.472 nan 8.360 nan 0.000 0.458 378 M N -0.112 119.470 119.600 -0.030 0.000 2.175 378 M HA 0.029 4.508 4.480 -0.002 0.000 0.264 378 M C 1.930 178.164 176.300 -0.111 0.000 1.063 378 M CA 1.884 57.066 55.300 -0.197 0.000 1.119 378 M CB -0.438 31.852 32.600 -0.518 0.000 1.377 378 M HN 0.136 nan 8.290 nan 0.000 0.415 379 A N -0.014 122.897 122.820 0.151 0.000 1.898 379 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 379 A C 2.345 180.045 177.584 0.193 0.000 1.181 379 A CA 1.761 53.982 52.037 0.306 0.000 0.620 379 A CB -0.735 18.569 19.000 0.507 0.000 0.819 379 A HN 0.608 nan 8.150 nan 0.000 0.442 380 R N -0.312 120.349 120.500 0.268 0.000 2.062 380 R HA -0.089 4.250 4.340 -0.002 0.000 0.231 380 R C 1.921 178.270 176.300 0.082 0.000 1.136 380 R CA 1.942 58.174 56.100 0.220 0.000 0.948 380 R CB -0.429 30.026 30.300 0.257 0.000 0.845 380 R HN 0.272 nan 8.270 nan 0.000 0.430 381 V N 0.403 120.348 119.914 0.051 0.000 2.307 381 V HA -0.112 4.007 4.120 -0.002 0.000 0.245 381 V C 2.436 178.523 176.094 -0.012 0.000 1.045 381 V CA 2.039 64.345 62.300 0.010 0.000 1.024 381 V CB -0.894 30.922 31.823 -0.011 0.000 0.651 381 V HN 0.688 nan 8.190 nan 0.000 0.449 382 G N 0.072 108.855 108.800 -0.028 0.000 2.432 382 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.219 382 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.219 382 G C 1.613 176.505 174.900 -0.012 0.000 1.135 382 G CA 0.878 45.961 45.100 -0.029 0.000 0.767 382 G HN 0.596 nan 8.290 nan 0.000 0.550 383 G N 0.566 109.356 108.800 -0.016 0.000 2.462 383 G HA2 0.126 4.085 3.960 -0.002 0.000 0.220 383 G HA3 0.126 4.085 3.960 -0.002 0.000 0.220 383 G C 1.380 176.251 174.900 -0.048 0.000 1.121 383 G CA 1.263 46.331 45.100 -0.053 0.000 0.758 383 G HN 0.748 nan 8.290 nan 0.000 0.559 384 A N -0.714 122.087 122.820 -0.030 0.000 2.574 384 A HA 0.682 5.001 4.320 -0.002 0.000 0.283 384 A C 0.673 178.246 177.584 -0.018 0.000 1.270 384 A CA 0.568 52.590 52.037 -0.024 0.000 0.945 384 A CB 0.208 19.199 19.000 -0.015 0.000 1.127 384 A HN 0.346 nan 8.150 nan 0.000 0.522 388 E N 0.831 121.021 120.200 -0.016 0.000 2.354 388 E HA 0.337 4.686 4.350 -0.002 0.000 0.269 388 E C -1.162 175.421 176.600 -0.029 0.000 1.036 388 E CA -0.164 56.225 56.400 -0.018 0.000 0.876 388 E CB 0.955 30.648 29.700 -0.012 0.000 1.009 388 E HN 0.342 nan 8.360 nan 0.000 0.416 389 N N 0.181 118.855 118.700 -0.043 0.000 2.262 389 N HA 0.314 5.053 4.740 -0.002 0.000 0.295 389 N C -1.481 173.986 175.510 -0.073 0.000 1.161 389 N CA -0.558 52.456 53.050 -0.060 0.000 0.767 389 N CB 2.071 40.510 38.487 -0.079 0.000 1.499 389 N HN 0.182 nan 8.380 nan 0.000 0.476 390 T N 0.533 115.044 114.554 -0.071 0.000 2.837 390 T HA 0.489 4.838 4.350 -0.002 0.000 0.285 390 T C -0.962 173.676 174.700 -0.103 0.000 0.984 390 T CA -0.415 61.641 62.100 -0.073 0.000 1.049 390 T CB 1.131 69.966 68.868 -0.056 0.000 0.947 390 T HN 0.180 nan 8.240 nan 0.000 0.472 391 V N 3.246 123.091 119.914 -0.114 0.000 2.531 391 V HA 0.459 4.578 4.120 -0.002 0.000 0.301 391 V C -1.364 174.645 176.094 -0.142 0.000 1.034 391 V CA -0.848 61.370 62.300 -0.137 0.000 0.865 391 V CB 1.894 33.609 31.823 -0.179 0.000 0.995 391 V HN 0.867 nan 8.190 nan 0.000 0.424 392 D N 5.179 125.458 120.400 -0.200 0.000 2.329 392 D HA 0.321 4.960 4.640 -0.002 0.000 0.232 392 D C 0.910 176.961 176.300 -0.413 0.000 1.088 392 D CA -0.209 53.573 54.000 -0.364 0.000 0.835 392 D CB 1.759 42.220 40.800 -0.565 0.000 1.078 392 D HN 0.556 nan 8.370 nan 0.000 0.495 393 L N 3.135 124.169 121.223 -0.315 0.000 2.465 393 L HA -0.026 4.312 4.340 -0.002 0.000 0.224 393 L C 0.490 177.207 176.870 -0.255 0.000 1.145 393 L CA 0.155 54.843 54.840 -0.253 0.000 0.834 393 L CB -0.417 41.523 42.059 -0.198 0.000 0.944 393 L HN 0.574 nan 8.230 nan 0.000 0.451 394 H N 0.571 119.512 119.070 -0.215 0.000 2.692 394 H HA -0.138 4.417 4.556 -0.002 0.000 0.316 394 H C 0.025 175.204 175.328 -0.247 0.000 1.176 394 H CA 1.091 57.005 56.048 -0.224 0.000 1.142 394 H CB -1.841 27.768 29.762 -0.256 0.000 1.475 394 H HN 0.474 nan 8.280 nan 0.000 0.423 395 I N -2.563 117.926 120.570 -0.135 0.000 3.002 395 I HA 0.519 4.688 4.170 -0.002 0.000 0.310 395 I C 0.681 176.761 176.117 -0.062 0.000 1.087 395 I CA -1.112 60.138 61.300 -0.083 0.000 1.017 395 I CB 2.125 40.084 38.000 -0.068 0.000 1.226 395 I HN 0.096 nan 8.210 nan 0.000 0.443 396 S N 2.455 118.146 115.700 -0.015 0.000 2.558 396 S HA 0.081 4.550 4.470 -0.002 0.000 0.288 396 S C 0.427 174.984 174.600 -0.071 0.000 1.318 396 S CA -0.215 57.966 58.200 -0.031 0.000 1.056 396 S CB -0.049 63.154 63.200 0.004 0.000 0.853 396 S HN 0.874 nan 8.310 nan 0.000 0.505 397 N N 0.330 118.969 118.700 -0.103 0.000 2.725 397 N HA -0.169 4.570 4.740 -0.002 0.000 0.251 397 N C -0.275 175.065 175.510 -0.283 0.000 1.031 397 N CA 1.256 54.208 53.050 -0.163 0.000 0.720 397 N CB -2.051 36.381 38.487 -0.092 0.000 0.930 397 N HN 1.023 nan 8.380 nan 0.000 0.543 398 S N -0.896 114.596 115.700 -0.347 0.000 2.634 398 S HA 0.734 5.203 4.470 -0.002 0.000 0.296 398 S C -0.708 173.569 174.600 -0.537 0.000 1.104 398 S CA -0.843 57.122 58.200 -0.391 0.000 0.920 398 S CB 2.871 65.941 63.200 -0.216 0.000 1.111 398 S HN 0.242 nan 8.310 nan 0.000 0.493 399 H N -0.162 118.862 119.070 -0.077 0.000 2.768 399 H HA 0.544 5.099 4.556 -0.001 0.000 0.371 399 H C -2.836 172.434 175.328 -0.098 0.000 1.151 399 H CA -1.651 54.349 56.048 -0.080 0.000 1.165 399 H CB 1.051 30.781 29.762 -0.054 0.000 1.722 399 H HN 0.445 nan 8.280 nan 0.000 0.543 400 P HA 0.028 nan 4.420 nan 0.000 0.265 400 P C 0.065 177.355 177.300 -0.018 0.000 1.187 400 P CA 0.227 63.296 63.100 -0.052 0.000 0.766 400 P CB 0.717 32.380 31.700 -0.061 0.000 0.820 404 T N -2.825 111.738 114.554 0.015 0.000 2.816 404 T HA 0.200 4.549 4.350 -0.002 0.000 0.282 404 T C 1.056 175.773 174.700 0.029 0.000 0.993 404 T CA 0.203 62.306 62.100 0.004 0.000 0.994 404 T CB 1.747 70.610 68.868 -0.008 0.000 1.025 404 T HN 0.610 nan 8.240 nan 0.000 0.529 405 S N 0.148 115.863 115.700 0.025 0.000 2.370 405 S HA -0.155 4.314 4.470 -0.002 0.000 0.226 405 S C 1.554 176.189 174.600 0.059 0.000 1.033 405 S CA 1.609 59.847 58.200 0.064 0.000 1.011 405 S CB -0.944 62.273 63.200 0.029 0.000 0.852 405 S HN 0.745 nan 8.310 nan 0.000 0.457 406 D N 0.946 121.348 120.400 0.004 0.000 2.117 406 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 406 D C 2.228 178.483 176.300 -0.075 0.000 0.987 406 D CA 1.099 55.079 54.000 -0.033 0.000 0.829 406 D CB -0.431 40.341 40.800 -0.046 0.000 0.961 406 D HN 0.591 nan 8.370 nan 0.000 0.460 407 Q N -0.661 119.088 119.800 -0.086 0.000 2.050 407 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 407 Q C 2.113 177.995 176.000 -0.197 0.000 0.980 407 Q CA 0.975 56.638 55.803 -0.233 0.000 0.840 407 Q CB -0.220 28.422 28.738 -0.160 0.000 0.898 407 Q HN 0.332 nan 8.270 nan 0.000 0.424 408 Y N 1.796 122.043 120.300 -0.089 0.000 2.128 408 Y HA -0.236 4.313 4.550 -0.002 0.000 0.284 408 Y C 1.844 177.760 175.900 0.026 0.000 1.154 408 Y CA 1.591 59.712 58.100 0.035 0.000 1.149 408 Y CB 0.007 38.494 38.460 0.044 0.000 0.976 408 Y HN -0.076 nan 8.280 nan 0.000 0.505 409 K N -0.364 120.007 120.400 -0.049 0.000 2.057 409 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 409 K C 2.354 178.880 176.600 -0.122 0.000 1.049 409 K CA 1.167 57.377 56.287 -0.129 0.000 0.931 409 K CB -0.392 32.070 32.500 -0.063 0.000 0.714 409 K HN 0.362 nan 8.250 nan 0.000 0.440 410 A N 0.738 123.479 122.820 -0.133 0.000 1.902 410 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 410 A C 1.939 179.503 177.584 -0.034 0.000 1.181 410 A CA 1.162 53.123 52.037 -0.127 0.000 0.623 410 A CB -0.834 18.033 19.000 -0.221 0.000 0.818 410 A HN 0.340 nan 8.150 nan 0.000 0.443 411 Y N -1.316 118.958 120.300 -0.043 0.000 2.293 411 Y HA -0.159 4.390 4.550 -0.002 0.000 0.291 411 Y C 2.287 178.140 175.900 -0.078 0.000 1.137 411 Y CA 0.322 58.401 58.100 -0.035 0.000 1.202 411 Y CB -0.053 38.410 38.460 0.006 0.000 0.990 411 Y HN 0.241 nan 8.280 nan 0.000 0.537 412 L N 0.163 121.373 121.223 -0.021 0.000 2.027 412 L HA -0.225 4.114 4.340 -0.002 0.000 0.206 412 L C 2.316 179.171 176.870 -0.025 0.000 1.074 412 L CA 1.662 56.443 54.840 -0.099 0.000 0.745 412 L CB -1.047 40.850 42.059 -0.269 0.000 0.898 412 L HN 0.234 nan 8.230 nan 0.000 0.433 413 Q N -0.854 118.929 119.800 -0.030 0.000 2.084 413 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 413 Q C 1.909 177.922 176.000 0.021 0.000 0.978 413 Q CA 1.941 57.734 55.803 -0.016 0.000 0.844 413 Q CB -0.357 28.363 28.738 -0.029 0.000 0.898 413 Q HN 0.584 nan 8.270 nan 0.000 0.426 414 D N 0.317 120.751 120.400 0.056 0.000 2.183 414 D HA -0.086 4.553 4.640 -0.002 0.000 0.203 414 D C 1.947 178.298 176.300 0.085 0.000 0.969 414 D CA 0.310 54.357 54.000 0.078 0.000 0.842 414 D CB -0.061 40.811 40.800 0.120 0.000 0.957 414 D HN 0.101 nan 8.370 nan 0.000 0.484 415 L N -0.011 121.265 121.223 0.087 0.000 2.079 415 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 415 L C 2.097 179.047 176.870 0.134 0.000 1.081 415 L CA 0.882 55.781 54.840 0.097 0.000 0.752 415 L CB -0.184 41.929 42.059 0.090 0.000 0.896 415 L HN 0.071 nan 8.230 nan 0.000 0.433 416 V N -0.133 119.859 119.914 0.131 0.000 2.392 416 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 416 V C 2.380 178.618 176.094 0.240 0.000 1.059 416 V CA 1.670 64.092 62.300 0.203 0.000 1.051 416 V CB -0.563 31.285 31.823 0.042 0.000 0.658 416 V HN 0.477 nan 8.190 nan 0.000 0.455 417 E N 0.528 120.812 120.200 0.140 0.000 2.338 417 E HA -0.086 4.263 4.350 -0.002 0.000 0.197 417 E C 2.086 178.768 176.600 0.136 0.000 1.007 417 E CA 1.092 57.569 56.400 0.128 0.000 0.849 417 E CB -0.317 29.433 29.700 0.082 0.000 0.774 417 E HN 0.644 nan 8.360 nan 0.000 0.506 418 G N -0.031 108.850 108.800 0.135 0.000 3.233 418 G HA2 0.224 4.183 3.960 -0.002 0.000 0.227 418 G HA3 0.224 4.183 3.960 -0.002 0.000 0.227 418 G C 0.501 175.463 174.900 0.103 0.000 1.175 418 G CA -0.178 44.987 45.100 0.109 0.000 0.781 418 G HN 0.026 nan 8.290 nan 0.000 0.542 419 M N 0.012 119.689 119.600 0.129 0.000 2.593 419 M HA 0.352 4.831 4.480 -0.002 0.000 0.290 419 M C -1.592 174.687 176.300 -0.036 0.000 1.244 419 M CA -0.963 54.342 55.300 0.008 0.000 0.857 419 M CB 2.395 34.938 32.600 -0.096 0.000 1.738 419 M HN -0.224 nan 8.290 nan 0.000 0.461 420 D N 1.174 121.469 120.400 -0.174 0.000 2.256 420 D HA 0.501 5.140 4.640 -0.002 0.000 0.250 420 D C -1.430 174.627 176.300 -0.406 0.000 1.093 420 D CA 0.454 54.388 54.000 -0.111 0.000 0.882 420 D CB 0.852 41.648 40.800 -0.006 0.000 1.185 420 D HN 0.248 nan 8.370 nan 0.000 0.437 421 F N 1.096 121.085 119.950 0.065 0.000 2.612 421 F HA 0.142 4.668 4.527 -0.001 0.000 0.332 421 F C 0.378 176.213 175.800 0.058 0.000 1.167 421 F CA -1.090 56.942 58.000 0.053 0.000 0.970 421 F CB 1.632 40.650 39.000 0.031 0.000 1.234 421 F HN 0.021 nan 8.300 nan 0.000 0.453 422 Q N 2.266 122.177 119.800 0.184 0.000 2.274 422 Q HA 0.405 4.744 4.340 -0.002 0.000 0.280 422 Q C 0.281 176.360 176.000 0.132 0.000 1.047 422 Q CA 0.258 56.143 55.803 0.137 0.000 0.907 422 Q CB 1.025 29.831 28.738 0.115 0.000 1.171 422 Q HN 0.796 nan 8.270 nan 0.000 0.381 423 G N 4.728 113.589 108.800 0.102 0.000 2.507 423 G HA2 0.443 4.402 3.960 -0.002 0.000 0.271 423 G HA3 0.443 4.402 3.960 -0.002 0.000 0.271 423 G C -2.318 172.620 174.900 0.063 0.000 1.189 423 G CA -1.286 43.862 45.100 0.080 0.000 0.859 423 G HN 0.752 nan 8.290 nan 0.000 0.542 424 P HA 0.126 nan 4.420 nan 0.000 0.266 424 P C 0.891 178.213 177.300 0.037 0.000 1.215 424 P CA 1.117 64.242 63.100 0.042 0.000 0.763 424 P CB 0.863 32.583 31.700 0.033 0.000 0.806 425 G N 2.211 111.033 108.800 0.036 0.000 2.189 425 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.267 425 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.267 425 G C 0.171 175.091 174.900 0.033 0.000 0.975 425 G CA 0.361 45.480 45.100 0.031 0.000 0.644 425 G HN 0.724 nan 8.290 nan 0.000 0.537 426 E N 1.153 121.377 120.200 0.039 0.000 2.360 426 E HA 0.482 4.831 4.350 -0.002 0.000 0.269 426 E C 1.149 177.772 176.600 0.038 0.000 1.022 426 E CA 0.192 56.617 56.400 0.040 0.000 0.887 426 E CB 0.394 30.125 29.700 0.051 0.000 0.990 426 E HN 0.535 nan 8.360 nan 0.000 0.426 427 S N 0.000 115.719 115.700 0.032 0.000 2.498 427 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 427 S CA 0.000 58.217 58.200 0.028 0.000 1.107 427 S CB 0.000 63.214 63.200 0.023 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517