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 1qpj_1_A DATA FIRST_RESID 236 DATA SEQUENCE DEWEVPRETL KLVERLGAGQ FGEVWMGYYN GHTKVAVKSL KQGSMSPDAF DATA SEQUENCE LAEANLMKQL QHQRLVRLYA VVTQEPIYII TEYMENGSLV DFLKTPSGIK DATA SEQUENCE LTINKLLDMA AQIAEGMAFI EERNYIHRDL RAANILVSDT LSCKIADFGL DATA SEQUENCE ARLIEDNEXT AREGAKFPIK WTAPEAINYG TFTIKSDVWS FGILLTEIVT DATA SEQUENCE HGRIPYPGMT NPEVIQNLER GYRMVRPDNC PEELYQLMRL CWKERPEDRP DATA SEQUENCE TFDYLRSVLE DFFTAT 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 236 D HA 0.000 nan 4.640 nan 0.000 0.175 236 D C 0.000 176.370 176.300 0.116 0.000 2.045 236 D CA 0.000 54.073 54.000 0.122 0.000 0.868 236 D CB 0.000 40.845 40.800 0.076 0.000 0.688 237 E N 0.619 120.875 120.200 0.094 0.000 2.409 237 E HA -0.136 nan 4.350 nan 0.000 0.198 237 E C -0.021 176.527 176.600 -0.086 0.000 1.024 237 E CA 1.501 57.886 56.400 -0.025 0.000 0.861 237 E CB -0.758 28.880 29.700 -0.105 0.000 0.788 237 E HN 0.167 8.601 8.360 0.123 0.000 0.521 238 W N -1.394 119.910 121.300 0.008 0.000 3.256 238 W HA 0.063 nan 4.660 nan 0.000 0.269 238 W C -0.923 175.611 176.519 0.024 0.000 1.310 238 W CA -1.059 56.290 57.345 0.007 0.000 1.673 238 W CB -0.004 29.459 29.460 0.005 0.000 1.115 238 W HN -0.366 7.970 8.180 0.358 0.059 0.686 239 E N 0.449 120.770 120.200 0.201 0.000 2.383 239 E HA 0.124 nan 4.350 nan 0.000 0.264 239 E C -0.690 175.990 176.600 0.132 0.000 1.050 239 E CA 0.773 57.267 56.400 0.156 0.000 0.896 239 E CB 0.967 30.736 29.700 0.116 0.000 0.982 239 E HN -0.524 7.725 8.360 0.164 0.209 0.424 240 V N 0.744 120.752 119.914 0.157 0.000 2.971 240 V HA 0.487 nan 4.120 nan 0.000 0.309 240 V C -2.895 173.300 176.094 0.168 0.000 1.130 240 V CA -4.287 58.123 62.300 0.183 0.000 0.964 240 V CB 1.641 33.633 31.823 0.283 0.000 1.029 240 V HN -0.120 8.170 8.190 0.167 0.000 0.427 241 P HA 0.293 nan 4.420 nan 0.000 0.268 241 P C 0.539 177.919 177.300 0.133 0.000 1.205 241 P CA -0.793 62.370 63.100 0.105 0.000 0.771 241 P CB 1.145 32.889 31.700 0.072 0.000 0.858 242 R N 4.861 125.432 120.500 0.118 0.000 2.139 242 R HA -0.452 nan 4.340 nan 0.000 0.243 242 R C 2.014 178.393 176.300 0.130 0.000 1.145 242 R CA 3.498 59.690 56.100 0.154 0.000 0.976 242 R CB -0.215 30.147 30.300 0.103 0.000 0.866 242 R HN 0.643 8.965 8.270 0.086 0.000 0.449 243 E N -1.529 118.716 120.200 0.076 0.000 2.265 243 E HA -0.150 nan 4.350 nan 0.000 0.196 243 E C 1.173 177.778 176.600 0.010 0.000 0.996 243 E CA 2.552 58.974 56.400 0.037 0.000 0.832 243 E CB -0.836 28.873 29.700 0.015 0.000 0.756 243 E HN 0.435 8.798 8.360 0.068 0.039 0.491 244 T N -5.555 109.008 114.554 0.016 0.000 3.118 244 T HA -0.056 nan 4.350 nan 0.000 0.260 244 T C -0.285 174.388 174.700 -0.046 0.000 1.139 244 T CA 1.168 63.204 62.100 -0.106 0.000 1.085 244 T CB 0.330 69.099 68.868 -0.164 0.000 0.934 244 T HN -0.379 7.860 8.240 0.067 0.041 0.518 245 L N 0.589 121.860 121.223 0.080 0.000 2.317 245 L HA 0.554 nan 4.340 nan 0.000 0.281 245 L C -1.343 175.563 176.870 0.060 0.000 1.024 245 L CA -0.775 54.130 54.840 0.108 0.000 0.810 245 L CB 1.407 43.546 42.059 0.134 0.000 1.240 245 L HN -0.698 7.518 8.230 0.095 0.071 0.427 246 K N 4.025 124.467 120.400 0.070 0.000 2.613 246 K HA 0.315 nan 4.320 nan 0.000 0.248 246 K C -1.763 174.886 176.600 0.082 0.000 0.959 246 K CA -0.966 55.357 56.287 0.061 0.000 0.855 246 K CB 2.607 35.146 32.500 0.066 0.000 1.143 246 K HN 0.095 8.405 8.250 0.100 0.000 0.437 247 L N 4.464 125.705 121.223 0.030 0.000 2.417 247 L HA 0.403 nan 4.340 nan 0.000 0.268 247 L C -0.066 176.929 176.870 0.208 0.000 1.158 247 L CA 0.636 55.529 54.840 0.088 0.000 0.819 247 L CB 0.329 42.355 42.059 -0.056 0.000 1.112 247 L HN 0.314 8.532 8.230 -0.020 0.000 0.458 248 V N 0.886 120.984 119.914 0.306 0.000 3.137 248 V HA 0.233 nan 4.120 nan 0.000 0.236 248 V C -0.789 175.477 176.094 0.288 0.000 1.260 248 V CA 1.061 63.517 62.300 0.260 0.000 1.244 248 V CB 1.933 33.852 31.823 0.159 0.000 1.016 248 V HN 0.869 9.252 8.190 0.322 0.000 0.477 249 E N -1.412 118.901 120.200 0.189 0.000 2.380 249 E HA 0.135 nan 4.350 nan 0.000 0.281 249 E C -2.607 173.471 176.600 -0.870 0.000 0.999 249 E CA -1.235 54.984 56.400 -0.301 0.000 0.800 249 E CB 3.259 32.858 29.700 -0.168 0.000 1.228 249 E HN -0.632 7.878 8.360 0.250 0.000 0.436 250 R N 3.436 122.965 120.500 -1.619 0.000 2.489 250 R HA 0.048 nan 4.340 nan 0.000 0.287 250 R C -0.457 175.490 176.300 -0.588 0.000 1.053 250 R CA 1.216 56.424 56.100 -1.486 0.000 1.036 250 R CB 0.353 29.913 30.300 -1.233 0.000 0.966 250 R HN 0.438 7.797 8.270 -1.517 0.000 0.432 251 L N 5.416 126.416 121.223 -0.373 0.000 2.286 251 L HA 0.228 nan 4.340 nan 0.000 0.203 251 L C -0.203 176.604 176.870 -0.105 0.000 1.068 251 L CA 0.249 54.998 54.840 -0.151 0.000 0.811 251 L CB 0.984 43.022 42.059 -0.035 0.000 0.989 251 L HN 0.939 8.811 8.230 -0.408 0.112 0.467 252 G N -5.293 103.451 108.800 -0.093 0.000 2.608 252 G HA2 0.219 nan 3.960 nan 0.000 0.291 252 G HA3 0.219 nan 3.960 nan 0.000 0.291 252 G C -3.581 171.317 174.900 -0.004 0.000 1.425 252 G CA 0.157 45.233 45.100 -0.039 0.000 0.787 252 G HN -0.618 7.603 8.290 -0.115 0.000 0.484 253 A N -1.841 120.990 122.820 0.019 0.000 2.593 253 A HA 1.070 nan 4.320 nan 0.000 0.290 253 A C -1.769 175.843 177.584 0.047 0.000 1.126 253 A CA -0.951 51.118 52.037 0.052 0.000 0.695 253 A CB 3.027 22.051 19.000 0.040 0.000 1.290 253 A HN 0.075 8.229 8.150 0.006 0.000 0.414 254 G N -2.239 106.595 108.800 0.057 0.000 2.600 254 G HA2 0.174 nan 3.960 nan 0.000 0.293 254 G HA3 0.174 nan 3.960 nan 0.000 0.293 254 G C -1.267 173.610 174.900 -0.037 0.000 1.408 254 G CA 0.588 45.706 45.100 0.029 0.000 0.782 254 G HN 0.273 8.605 8.290 0.071 0.000 0.482 255 Q N -0.421 119.272 119.800 -0.179 0.000 2.181 255 Q HA -0.121 nan 4.340 nan 0.000 0.205 255 Q C -0.302 175.412 176.000 -0.477 0.000 0.980 255 Q CA 2.560 58.095 55.803 -0.448 0.000 0.862 255 Q CB 0.135 28.378 28.738 -0.825 0.000 0.905 255 Q HN 0.398 8.584 8.270 -0.140 0.000 0.429 256 F N -4.493 115.488 119.950 0.050 0.000 2.641 256 F HA 0.272 nan 4.527 nan 0.000 0.302 256 F C -1.101 174.732 175.800 0.054 0.000 1.098 256 F CA -0.763 57.271 58.000 0.058 0.000 1.318 256 F CB 0.543 39.605 39.000 0.103 0.000 1.035 256 F HN -0.457 7.818 8.300 0.025 0.041 0.551 257 G N -1.733 107.174 108.800 0.178 0.000 2.302 257 G HA2 -0.125 nan 3.960 nan 0.000 0.264 257 G HA3 -0.125 nan 3.960 nan 0.000 0.264 257 G C -2.943 172.062 174.900 0.176 0.000 1.335 257 G CA 0.034 45.227 45.100 0.154 0.000 0.982 257 G HN -0.479 7.712 8.290 0.121 0.172 0.473 258 E N -2.289 118.044 120.200 0.222 0.000 2.423 258 E HA 0.868 nan 4.350 nan 0.000 0.269 258 E C -1.703 175.072 176.600 0.293 0.000 0.948 258 E CA -2.137 54.416 56.400 0.255 0.000 0.802 258 E CB 4.972 34.899 29.700 0.377 0.000 1.339 258 E HN -0.396 8.098 8.360 0.223 0.000 0.445 259 V N -1.110 118.949 119.914 0.241 0.000 2.525 259 V HA 0.643 nan 4.120 nan 0.000 0.299 259 V C -1.659 174.529 176.094 0.156 0.000 1.034 259 V CA -0.767 61.655 62.300 0.205 0.000 0.863 259 V CB 1.604 33.492 31.823 0.109 0.000 0.999 259 V HN 0.436 8.720 8.190 0.157 0.000 0.423 260 W N 5.886 127.173 121.300 -0.021 0.000 2.639 260 W HA 0.777 nan 4.660 nan 0.000 0.347 260 W C -1.501 174.975 176.519 -0.073 0.000 1.067 260 W CA -1.835 55.484 57.345 -0.043 0.000 1.218 260 W CB 3.510 32.927 29.460 -0.072 0.000 1.393 260 W HN 0.604 8.998 8.180 0.357 0.000 0.557 261 M N 1.387 121.014 119.600 0.045 0.000 2.274 261 M HA 0.641 nan 4.480 nan 0.000 0.344 261 M C -1.437 174.801 176.300 -0.103 0.000 1.161 261 M CA 0.038 55.264 55.300 -0.123 0.000 1.126 261 M CB 2.270 34.722 32.600 -0.247 0.000 1.522 261 M HN 0.893 9.063 8.290 -0.028 0.103 0.461 262 G N 1.663 110.309 108.800 -0.256 0.000 2.663 262 G HA2 0.652 nan 3.960 nan 0.000 0.299 262 G HA3 0.652 nan 3.960 nan 0.000 0.299 262 G C -3.055 171.637 174.900 -0.347 0.000 1.372 262 G CA 0.187 45.179 45.100 -0.180 0.000 0.781 262 G HN 0.336 8.398 8.290 -0.379 0.000 0.491 263 Y N -2.882 117.419 120.300 0.000 0.000 2.409 263 Y HA 0.589 nan 4.550 nan 0.000 0.343 263 Y C -1.753 174.196 175.900 0.081 0.000 0.973 263 Y CA -1.600 56.517 58.100 0.028 0.000 1.064 263 Y CB 4.349 42.797 38.460 -0.020 0.000 1.207 263 Y HN 0.170 8.564 8.280 0.191 0.000 0.452 264 Y N 3.028 123.428 120.300 0.168 0.000 2.328 264 Y HA 0.063 nan 4.550 nan 0.000 0.337 264 Y C -0.770 175.193 175.900 0.106 0.000 1.008 264 Y CA -1.381 56.797 58.100 0.130 0.000 1.129 264 Y CB 1.503 40.055 38.460 0.154 0.000 1.185 264 Y HN 0.955 9.358 8.280 0.388 0.109 0.476 265 N N 7.279 125.627 118.700 -0.587 0.000 2.710 265 N HA -0.578 nan 4.740 nan 0.000 0.249 265 N C 0.541 175.880 175.510 -0.285 0.000 1.059 265 N CA 0.864 53.632 53.050 -0.470 0.000 0.720 265 N CB -1.058 37.092 38.487 -0.562 0.000 0.983 265 N HN 1.230 9.099 8.380 -0.650 0.122 0.544 266 G N -3.704 104.965 108.800 -0.220 0.000 2.674 266 G HA2 -0.459 nan 3.960 nan 0.000 0.236 266 G HA3 -0.459 nan 3.960 nan 0.000 0.236 266 G C 0.027 174.730 174.900 -0.329 0.000 1.178 266 G CA 1.687 46.580 45.100 -0.345 0.000 0.721 266 G HN 0.607 8.793 8.290 -0.138 0.022 0.515 267 H N 0.987 120.094 119.070 0.062 0.000 2.595 267 H HA 0.137 nan 4.556 nan 0.000 0.265 267 H C -0.351 175.120 175.328 0.237 0.000 0.953 267 H CA 0.945 57.060 56.048 0.113 0.000 1.197 267 H CB 1.136 30.938 29.762 0.066 0.000 1.438 267 H HN -0.177 7.936 8.280 -0.146 0.079 0.531 268 T N 2.741 117.524 114.554 0.381 0.000 2.786 268 T HA 0.279 nan 4.350 nan 0.000 0.283 268 T C -1.257 173.598 174.700 0.259 0.000 0.992 268 T CA -0.544 61.759 62.100 0.339 0.000 0.954 268 T CB 0.658 69.733 68.868 0.345 0.000 0.934 268 T HN -0.577 7.866 8.240 0.339 0.000 0.440 269 K N 6.685 127.135 120.400 0.084 0.000 2.368 269 K HA 0.460 nan 4.320 nan 0.000 0.282 269 K C -0.955 175.586 176.600 -0.099 0.000 1.035 269 K CA 0.934 57.056 56.287 -0.276 0.000 0.973 269 K CB 0.233 32.479 32.500 -0.423 0.000 0.957 269 K HN 0.417 8.758 8.250 0.151 0.000 0.474 270 V N -3.921 115.872 119.914 -0.203 0.000 3.181 270 V HA 0.824 nan 4.120 nan 0.000 0.308 270 V C -1.971 174.050 176.094 -0.120 0.000 1.214 270 V CA -2.943 59.298 62.300 -0.098 0.000 1.053 270 V CB 4.539 36.365 31.823 0.005 0.000 1.069 270 V HN 0.527 8.391 8.190 -0.380 0.098 0.441 271 A N -0.540 122.244 122.820 -0.061 0.000 2.317 271 A HA 0.874 nan 4.320 nan 0.000 0.327 271 A C -2.120 175.455 177.584 -0.015 0.000 1.178 271 A CA -1.948 50.095 52.037 0.009 0.000 0.817 271 A CB 2.057 21.082 19.000 0.042 0.000 1.189 271 A HN 0.590 8.660 8.150 -0.134 0.000 0.489 272 V N 3.350 123.274 119.914 0.015 0.000 2.380 272 V HA 0.448 nan 4.120 nan 0.000 0.286 272 V C -1.757 174.378 176.094 0.069 0.000 1.015 272 V CA -0.995 61.293 62.300 -0.020 0.000 0.834 272 V CB 1.588 33.287 31.823 -0.207 0.000 1.009 272 V HN 0.671 8.894 8.190 0.054 0.000 0.428 273 K N 8.816 129.308 120.400 0.154 0.000 2.234 273 K HA 0.531 nan 4.320 nan 0.000 0.282 273 K C -1.386 175.501 176.600 0.477 0.000 1.039 273 K CA -0.984 55.472 56.287 0.282 0.000 0.928 273 K CB 1.823 34.471 32.500 0.248 0.000 1.039 273 K HN 1.111 9.345 8.250 0.130 0.094 0.470 274 S N 4.977 120.919 115.700 0.404 0.000 2.532 274 S HA 0.732 nan 4.470 nan 0.000 0.301 274 S C -1.545 173.064 174.600 0.015 0.000 1.083 274 S CA -1.657 56.736 58.200 0.323 0.000 1.025 274 S CB 2.600 65.972 63.200 0.287 0.000 1.056 274 S HN 0.587 9.096 8.310 0.332 0.000 0.494 275 L N 1.023 121.984 121.223 -0.437 0.000 2.307 275 L HA 0.247 nan 4.340 nan 0.000 0.282 275 L C -1.634 175.108 176.870 -0.213 0.000 1.051 275 L CA -0.977 53.504 54.840 -0.598 0.000 0.804 275 L CB 2.218 43.576 42.059 -1.169 0.000 1.197 275 L HN -0.308 7.675 8.230 -0.411 0.000 0.431 276 K N 6.968 127.325 120.400 -0.071 0.000 2.262 276 K HA 0.056 nan 4.320 nan 0.000 0.288 276 K C -0.707 175.874 176.600 -0.033 0.000 1.090 276 K CA -1.273 55.004 56.287 -0.017 0.000 0.918 276 K CB 0.315 32.833 32.500 0.029 0.000 1.139 276 K HN 0.372 8.515 8.250 -0.018 0.097 0.462 277 Q N 6.118 125.884 119.800 -0.058 0.000 2.320 277 Q HA -0.295 nan 4.340 nan 0.000 0.311 277 Q C 0.412 176.401 176.000 -0.019 0.000 1.083 277 Q CA 1.288 57.059 55.803 -0.053 0.000 1.001 277 Q CB -0.690 28.017 28.738 -0.053 0.000 1.074 277 Q HN 0.644 8.877 8.270 -0.061 0.000 0.379 278 G N 4.226 113.023 108.800 -0.005 0.000 2.349 278 G HA2 -0.336 nan 3.960 nan 0.000 0.213 278 G HA3 -0.336 nan 3.960 nan 0.000 0.213 278 G C 0.731 175.662 174.900 0.052 0.000 1.044 278 G CA 0.009 45.118 45.100 0.016 0.000 0.633 278 G HN 0.417 8.697 8.290 -0.016 0.000 0.506 279 S N 3.153 118.903 115.700 0.084 0.000 2.351 279 S HA -0.209 nan 4.470 nan 0.000 0.220 279 S C 0.527 175.291 174.600 0.274 0.000 1.035 279 S CA 2.492 60.803 58.200 0.186 0.000 1.031 279 S CB 0.720 64.070 63.200 0.250 0.000 0.928 279 S HN 0.116 8.384 8.310 0.058 0.077 0.433 280 M N -0.592 119.132 119.600 0.207 0.000 2.761 280 M HA 0.247 nan 4.480 nan 0.000 0.305 280 M C -1.548 174.773 176.300 0.034 0.000 1.235 280 M CA -1.263 54.086 55.300 0.082 0.000 0.850 280 M CB 3.799 36.369 32.600 -0.050 0.000 1.744 280 M HN -0.362 8.028 8.290 0.167 0.000 0.480 281 S N -0.285 115.426 115.700 0.019 0.000 2.610 281 S HA 0.348 nan 4.470 nan 0.000 0.273 281 S C -0.723 173.897 174.600 0.033 0.000 1.274 281 S CA -1.873 56.337 58.200 0.017 0.000 1.023 281 S CB -0.320 62.888 63.200 0.014 0.000 0.962 281 S HN 0.051 8.365 8.310 0.006 0.000 0.523 282 P HA -0.246 nan 4.420 nan 0.000 0.215 282 P C 1.456 178.823 177.300 0.111 0.000 1.157 282 P CA 3.051 66.188 63.100 0.061 0.000 0.874 282 P CB -0.038 31.678 31.700 0.027 0.000 0.790 283 D N -3.372 117.063 120.400 0.058 0.000 2.092 283 D HA -0.278 nan 4.640 nan 0.000 0.193 283 D C 1.757 178.078 176.300 0.034 0.000 0.994 283 D CA 3.396 57.420 54.000 0.040 0.000 0.828 283 D CB -0.136 40.673 40.800 0.016 0.000 0.963 283 D HN 0.057 8.449 8.370 0.038 0.000 0.450 284 A N -1.028 121.806 122.820 0.024 0.000 1.927 284 A HA -0.320 nan 4.320 nan 0.000 0.220 284 A C 2.142 179.730 177.584 0.007 0.000 1.185 284 A CA 2.878 54.907 52.037 -0.012 0.000 0.639 284 A CB -0.818 18.156 19.000 -0.042 0.000 0.820 284 A HN -0.333 7.830 8.150 0.022 0.000 0.451 285 F N -0.875 119.013 119.950 -0.102 0.000 2.084 285 F HA -0.313 nan 4.527 nan 0.000 0.296 285 F C 1.765 177.527 175.800 -0.063 0.000 1.111 285 F CA 2.961 60.907 58.000 -0.091 0.000 1.224 285 F CB 0.405 39.376 39.000 -0.049 0.000 0.991 285 F HN -0.559 7.741 8.300 0.201 0.121 0.471 286 L N -2.376 118.837 121.223 -0.018 0.000 2.456 286 L HA -0.379 nan 4.340 nan 0.000 0.224 286 L C 1.704 178.480 176.870 -0.158 0.000 1.148 286 L CA 1.855 56.617 54.840 -0.130 0.000 0.825 286 L CB -0.882 41.190 42.059 0.021 0.000 0.937 286 L HN 0.144 8.487 8.230 0.188 0.000 0.450 287 A N -0.140 122.607 122.820 -0.122 0.000 1.902 287 A HA -0.389 nan 4.320 nan 0.000 0.217 287 A C 1.538 179.032 177.584 -0.150 0.000 1.181 287 A CA 3.297 55.269 52.037 -0.108 0.000 0.623 287 A CB -1.199 17.753 19.000 -0.080 0.000 0.818 287 A HN -0.013 7.904 8.150 -0.092 0.178 0.443 288 E N -1.292 118.787 120.200 -0.202 0.000 2.118 288 E HA -0.352 nan 4.350 nan 0.000 0.195 288 E C 1.753 178.212 176.600 -0.236 0.000 0.992 288 E CA 2.937 59.218 56.400 -0.198 0.000 0.804 288 E CB -0.276 29.283 29.700 -0.234 0.000 0.741 288 E HN -0.477 7.733 8.360 -0.237 0.008 0.458 289 A N -2.090 120.555 122.820 -0.292 0.000 1.970 289 A HA -0.150 nan 4.320 nan 0.000 0.216 289 A C 2.225 179.599 177.584 -0.350 0.000 1.170 289 A CA 2.716 54.559 52.037 -0.323 0.000 0.645 289 A CB -0.589 18.227 19.000 -0.307 0.000 0.816 289 A HN -0.044 7.797 8.150 -0.319 0.118 0.447 290 N N -1.085 117.460 118.700 -0.260 0.000 2.309 290 N HA -0.260 nan 4.740 nan 0.000 0.182 290 N C 2.026 177.410 175.510 -0.211 0.000 1.018 290 N CA 2.531 55.443 53.050 -0.230 0.000 0.876 290 N CB -0.284 38.124 38.487 -0.131 0.000 0.972 290 N HN -0.367 7.801 8.380 -0.217 0.081 0.434 291 L N 0.229 121.334 121.223 -0.196 0.000 2.109 291 L HA -0.219 nan 4.340 nan 0.000 0.207 291 L C 1.306 177.972 176.870 -0.340 0.000 1.086 291 L CA 3.035 57.769 54.840 -0.177 0.000 0.760 291 L CB 0.071 42.077 42.059 -0.088 0.000 0.910 291 L HN -0.532 7.553 8.230 -0.196 0.027 0.437 292 M N -3.440 115.914 119.600 -0.410 0.000 2.374 292 M HA -0.319 nan 4.480 nan 0.000 0.264 292 M C 1.381 177.421 176.300 -0.433 0.000 1.067 292 M CA 3.104 58.097 55.300 -0.511 0.000 1.103 292 M CB -0.136 32.177 32.600 -0.479 0.000 1.402 292 M HN -0.793 7.194 8.290 -0.361 0.087 0.444 293 K N -3.939 116.195 120.400 -0.443 0.000 2.217 293 K HA -0.234 nan 4.320 nan 0.000 0.202 293 K C 1.345 177.867 176.600 -0.130 0.000 1.051 293 K CA 1.793 57.849 56.287 -0.384 0.000 0.952 293 K CB -0.416 31.841 32.500 -0.405 0.000 0.736 293 K HN -0.609 7.229 8.250 -0.432 0.153 0.453 294 Q N -3.555 116.153 119.800 -0.154 0.000 2.402 294 Q HA -0.046 nan 4.340 nan 0.000 0.206 294 Q C -0.721 175.208 176.000 -0.118 0.000 0.919 294 Q CA 0.594 56.348 55.803 -0.081 0.000 0.923 294 Q CB 1.262 29.976 28.738 -0.040 0.000 1.048 294 Q HN -0.570 7.433 8.270 -0.219 0.137 0.515 295 L N -1.208 119.885 121.223 -0.216 0.000 2.408 295 L HA 0.190 nan 4.340 nan 0.000 0.257 295 L C -1.825 175.049 176.870 0.006 0.000 1.053 295 L CA -0.793 53.966 54.840 -0.135 0.000 0.922 295 L CB -0.115 41.671 42.059 -0.454 0.000 1.261 295 L HN -0.868 7.074 8.230 -0.294 0.112 0.458 296 Q N 2.413 122.297 119.800 0.141 0.000 2.312 296 Q HA 0.283 nan 4.340 nan 0.000 0.263 296 Q C -1.485 174.429 176.000 -0.143 0.000 0.995 296 Q CA -1.072 54.741 55.803 0.017 0.000 0.853 296 Q CB 2.474 31.227 28.738 0.026 0.000 1.300 296 Q HN 0.111 8.533 8.270 0.253 0.000 0.448 297 H N 2.646 121.508 119.070 -0.347 0.000 3.060 297 H HA 0.082 nan 4.556 nan 0.000 0.330 297 H C 0.271 175.431 175.328 -0.281 0.000 1.305 297 H CA 0.051 55.765 56.048 -0.558 0.000 1.209 297 H CB 3.323 32.404 29.762 -1.136 0.000 1.913 297 H HN 0.479 8.705 8.280 -0.091 0.000 0.534 298 Q N 2.380 121.856 119.800 -0.540 0.000 2.124 298 Q HA -0.227 nan 4.340 nan 0.000 0.202 298 Q C 1.826 177.834 176.000 0.012 0.000 0.977 298 Q CA 2.873 58.554 55.803 -0.203 0.000 0.850 298 Q CB 0.161 28.756 28.738 -0.238 0.000 0.901 298 Q HN 0.571 8.086 8.270 -1.257 0.000 0.429 299 R N -2.875 117.773 120.500 0.247 0.000 2.323 299 R HA -0.069 nan 4.340 nan 0.000 0.198 299 R C -1.050 175.307 176.300 0.094 0.000 0.988 299 R CA -0.296 55.883 56.100 0.132 0.000 1.041 299 R CB -0.197 30.153 30.300 0.084 0.000 0.926 299 R HN -0.342 8.367 8.270 0.749 0.011 0.476 300 L N -1.397 119.897 121.223 0.119 0.000 2.385 300 L HA 0.349 nan 4.340 nan 0.000 0.273 300 L C -0.855 176.098 176.870 0.137 0.000 0.990 300 L CA -0.961 53.989 54.840 0.183 0.000 0.821 300 L CB 2.761 44.948 42.059 0.213 0.000 1.279 300 L HN -0.620 7.476 8.230 0.107 0.198 0.412 301 V N 5.040 125.074 119.914 0.200 0.000 2.555 301 V HA -0.300 nan 4.120 nan 0.000 0.299 301 V C -0.636 175.507 176.094 0.082 0.000 1.012 301 V CA 1.410 63.792 62.300 0.136 0.000 1.180 301 V CB -1.265 30.672 31.823 0.190 0.000 0.887 301 V HN 0.212 8.566 8.190 0.274 0.000 0.476 302 R N 8.497 129.032 120.500 0.059 0.000 2.340 302 R HA 0.096 nan 4.340 nan 0.000 0.300 302 R C -1.105 175.262 176.300 0.112 0.000 1.069 302 R CA -0.544 55.615 56.100 0.098 0.000 0.984 302 R CB 2.223 32.656 30.300 0.222 0.000 1.003 302 R HN 0.228 8.881 8.270 0.060 -0.348 0.459 303 L N 6.494 127.750 121.223 0.055 0.000 2.416 303 L HA 0.012 nan 4.340 nan 0.000 0.272 303 L C -1.061 176.070 176.870 0.434 0.000 1.161 303 L CA 1.157 56.013 54.840 0.026 0.000 0.845 303 L CB 0.792 42.661 42.059 -0.316 0.000 1.119 303 L HN 0.166 8.382 8.230 -0.023 0.000 0.464 304 Y N 5.822 126.194 120.300 0.121 0.000 2.447 304 Y HA 0.182 nan 4.550 nan 0.000 0.286 304 Y C -0.651 175.411 175.900 0.269 0.000 1.153 304 Y CA -0.073 58.127 58.100 0.167 0.000 1.241 304 Y CB 1.296 39.760 38.460 0.007 0.000 1.284 304 Y HN 0.606 8.954 8.280 0.276 0.098 0.520 305 A N -4.262 118.788 122.820 0.382 0.000 2.581 305 A HA 0.589 nan 4.320 nan 0.000 0.290 305 A C -2.780 174.947 177.584 0.238 0.000 1.119 305 A CA -0.687 51.540 52.037 0.317 0.000 0.670 305 A CB 3.663 22.757 19.000 0.158 0.000 1.280 305 A HN -0.599 7.735 8.150 0.307 0.000 0.425 306 V N -7.280 112.775 119.914 0.235 0.000 3.078 306 V HA 0.790 nan 4.120 nan 0.000 0.311 306 V C -2.051 174.163 176.094 0.201 0.000 1.138 306 V CA -2.159 60.257 62.300 0.193 0.000 1.007 306 V CB 3.698 35.601 31.823 0.132 0.000 1.045 306 V HN 0.311 8.657 8.190 0.260 0.000 0.432 307 V N 2.540 122.574 119.914 0.200 0.000 2.340 307 V HA 0.499 nan 4.120 nan 0.000 0.277 307 V C 0.414 176.545 176.094 0.062 0.000 1.017 307 V CA -0.896 61.480 62.300 0.128 0.000 0.820 307 V CB 1.152 33.040 31.823 0.108 0.000 1.028 307 V HN 0.408 8.634 8.190 0.234 0.104 0.436 308 T N 2.561 117.153 114.554 0.063 0.000 3.284 308 T HA 0.037 nan 4.350 nan 0.000 0.252 308 T C -0.148 174.553 174.700 0.002 0.000 1.144 308 T CA 0.993 63.121 62.100 0.047 0.000 1.021 308 T CB -0.640 68.260 68.868 0.053 0.000 0.984 308 T HN 0.303 9.041 8.240 0.078 -0.451 0.545 309 Q N 0.717 120.494 119.800 -0.038 0.000 2.342 309 Q HA 0.351 nan 4.340 nan 0.000 0.267 309 Q C -1.360 174.563 176.000 -0.129 0.000 1.038 309 Q CA -1.897 53.869 55.803 -0.062 0.000 0.832 309 Q CB 1.891 30.603 28.738 -0.044 0.000 1.323 309 Q HN -0.239 7.928 8.270 -0.037 0.080 0.448 310 E N 3.319 123.450 120.200 -0.115 0.000 2.415 310 E HA -0.018 nan 4.350 nan 0.000 0.263 310 E C -1.293 175.200 176.600 -0.178 0.000 0.995 310 E CA -1.457 54.852 56.400 -0.151 0.000 0.915 310 E CB -0.359 29.278 29.700 -0.105 0.000 0.951 310 E HN 0.426 8.738 8.360 -0.080 0.000 0.449 311 P HA 0.144 nan 4.420 nan 0.000 0.280 311 P C -1.440 175.560 177.300 -0.501 0.000 1.244 311 P CA -0.505 62.410 63.100 -0.309 0.000 0.784 311 P CB 0.735 32.285 31.700 -0.250 0.000 0.913 312 I N 2.046 122.414 120.570 -0.335 0.000 2.634 312 I HA -0.135 nan 4.170 nan 0.000 0.284 312 I C -0.859 175.224 176.117 -0.057 0.000 1.124 312 I CA 0.723 61.904 61.300 -0.198 0.000 1.417 312 I CB 0.224 38.206 38.000 -0.031 0.000 1.396 312 I HN -0.002 8.041 8.210 -0.279 0.000 0.571 313 Y N 4.397 124.827 120.300 0.216 0.000 2.499 313 Y HA 0.611 nan 4.550 nan 0.000 0.347 313 Y C -0.876 175.186 175.900 0.272 0.000 0.987 313 Y CA -2.904 55.348 58.100 0.252 0.000 1.044 313 Y CB 3.515 42.064 38.460 0.148 0.000 1.245 313 Y HN 0.241 8.473 8.280 0.107 0.112 0.461 314 I N 2.961 123.781 120.570 0.416 0.000 2.411 314 I HA 0.295 nan 4.170 nan 0.000 0.284 314 I C -1.662 174.527 176.117 0.120 0.000 1.012 314 I CA -0.850 60.532 61.300 0.137 0.000 1.119 314 I CB 1.885 39.822 38.000 -0.106 0.000 1.261 314 I HN 0.790 9.192 8.210 0.492 0.103 0.448 315 I N 9.143 129.778 120.570 0.107 0.000 2.353 315 I HA 0.574 nan 4.170 nan 0.000 0.293 315 I C -1.196 174.905 176.117 -0.026 0.000 0.992 315 I CA -1.081 60.255 61.300 0.060 0.000 1.268 315 I CB 0.745 38.818 38.000 0.122 0.000 1.387 315 I HN 0.584 8.777 8.210 0.133 0.097 0.478 316 T N 4.806 119.249 114.554 -0.186 0.000 2.778 316 T HA 0.669 nan 4.350 nan 0.000 0.293 316 T C -1.452 172.737 174.700 -0.852 0.000 1.144 316 T CA -2.398 59.459 62.100 -0.405 0.000 1.010 316 T CB 3.342 72.101 68.868 -0.181 0.000 1.325 316 T HN 0.956 9.105 8.240 -0.152 0.000 0.515 317 E N 1.579 121.205 120.200 -0.956 0.000 2.414 317 E HA -0.162 nan 4.350 nan 0.000 0.263 317 E C -1.288 175.181 176.600 -0.218 0.000 1.000 317 E CA 0.691 56.680 56.400 -0.685 0.000 0.914 317 E CB 1.173 30.759 29.700 -0.190 0.000 0.948 317 E HN -0.025 7.957 8.360 -0.630 0.000 0.444 318 Y N 7.068 127.238 120.300 -0.217 0.000 2.323 318 Y HA 0.038 nan 4.550 nan 0.000 0.331 318 Y C -1.171 174.681 175.900 -0.079 0.000 1.092 318 Y CA 0.066 58.088 58.100 -0.130 0.000 1.150 318 Y CB 1.034 39.428 38.460 -0.110 0.000 1.200 318 Y HN 0.222 8.520 8.280 0.030 0.000 0.472 319 M N 7.303 126.506 119.600 -0.662 0.000 2.023 319 M HA 0.200 nan 4.480 nan 0.000 0.325 319 M C 0.086 175.857 176.300 -0.881 0.000 0.963 319 M CA -1.810 53.150 55.300 -0.567 0.000 0.928 319 M CB -0.036 32.372 32.600 -0.320 0.000 1.429 319 M HN 0.273 8.158 8.290 -0.677 0.000 0.404 320 E N 6.564 126.288 120.200 -0.793 0.000 2.209 320 E HA -0.340 nan 4.350 nan 0.000 0.196 320 E C 0.525 176.952 176.600 -0.289 0.000 0.993 320 E CA 2.251 58.309 56.400 -0.570 0.000 0.819 320 E CB 0.085 29.673 29.700 -0.187 0.000 0.745 320 E HN 0.638 8.675 8.360 -0.539 0.000 0.477 321 N N -3.545 114.983 118.700 -0.288 0.000 2.235 321 N HA 0.029 nan 4.740 nan 0.000 0.209 321 N C -0.285 175.142 175.510 -0.139 0.000 1.122 321 N CA -0.251 52.675 53.050 -0.206 0.000 0.845 321 N CB 0.934 39.115 38.487 -0.509 0.000 1.004 321 N HN -0.431 7.721 8.380 -0.340 0.024 0.499 322 G N 0.700 109.400 108.800 -0.167 0.000 2.601 322 G HA2 -0.471 nan 3.960 nan 0.000 0.261 322 G HA3 -0.471 nan 3.960 nan 0.000 0.261 322 G C -1.098 173.764 174.900 -0.063 0.000 1.289 322 G CA 0.055 45.101 45.100 -0.090 0.000 0.920 322 G HN -0.400 7.666 8.290 -0.260 0.069 0.571 323 S N 1.249 116.942 115.700 -0.012 0.000 2.549 323 S HA 0.085 nan 4.470 nan 0.000 0.283 323 S C 1.027 175.660 174.600 0.056 0.000 1.320 323 S CA 0.764 58.966 58.200 0.003 0.000 1.058 323 S CB 0.323 63.530 63.200 0.012 0.000 0.882 323 S HN 0.222 8.529 8.310 -0.004 0.000 0.498 324 L N 7.665 128.912 121.223 0.040 0.000 2.042 324 L HA -0.247 nan 4.340 nan 0.000 0.210 324 L C 0.926 177.873 176.870 0.129 0.000 1.076 324 L CA 3.281 58.178 54.840 0.095 0.000 0.749 324 L CB -0.092 41.997 42.059 0.050 0.000 0.893 324 L HN 0.614 8.846 8.230 0.003 0.000 0.432 325 V N -2.091 117.876 119.914 0.089 0.000 2.490 325 V HA -0.407 nan 4.120 nan 0.000 0.250 325 V C 0.819 176.969 176.094 0.093 0.000 1.061 325 V CA 3.374 65.730 62.300 0.093 0.000 1.064 325 V CB -0.633 31.241 31.823 0.086 0.000 0.670 325 V HN -0.521 7.702 8.190 0.062 0.004 0.461 326 D N -1.418 119.038 120.400 0.095 0.000 2.201 326 D HA -0.057 nan 4.640 nan 0.000 0.209 326 D C 2.570 178.932 176.300 0.103 0.000 0.961 326 D CA 2.470 56.519 54.000 0.082 0.000 0.861 326 D CB 0.149 40.990 40.800 0.069 0.000 0.997 326 D HN -0.698 7.704 8.370 0.093 0.023 0.486 327 F N 2.641 122.599 119.950 0.013 0.000 2.171 327 F HA -0.298 nan 4.527 nan 0.000 0.300 327 F C 1.546 177.374 175.800 0.046 0.000 1.090 327 F CA 3.369 61.379 58.000 0.017 0.000 1.293 327 F CB 0.427 39.427 39.000 0.000 0.000 1.013 327 F HN 0.001 8.459 8.300 0.263 0.000 0.486 328 L N -3.232 118.028 121.223 0.062 0.000 2.353 328 L HA -0.413 nan 4.340 nan 0.000 0.220 328 L C 1.450 178.337 176.870 0.028 0.000 1.133 328 L CA 2.463 57.334 54.840 0.052 0.000 0.798 328 L CB -0.747 41.382 42.059 0.116 0.000 0.922 328 L HN -0.176 8.144 8.230 0.182 0.019 0.445 329 K N -2.967 117.418 120.400 -0.026 0.000 2.393 329 K HA -0.028 nan 4.320 nan 0.000 0.193 329 K C 0.089 176.628 176.600 -0.101 0.000 1.026 329 K CA 0.332 56.597 56.287 -0.036 0.000 1.064 329 K CB 0.484 32.984 32.500 0.002 0.000 0.833 329 K HN -0.580 7.495 8.250 -0.017 0.166 0.521 330 T N -1.518 112.921 114.554 -0.192 0.000 2.788 330 T HA 0.371 nan 4.350 nan 0.000 0.280 330 T C -0.975 173.601 174.700 -0.207 0.000 0.984 330 T CA -2.324 59.658 62.100 -0.196 0.000 0.972 330 T CB -0.690 68.032 68.868 -0.243 0.000 1.039 330 T HN -0.337 7.570 8.240 -0.261 0.177 0.530 331 P HA -0.075 nan 4.420 nan 0.000 0.217 331 P C 1.879 179.091 177.300 -0.147 0.000 1.150 331 P CA 2.772 65.800 63.100 -0.120 0.000 0.832 331 P CB -0.026 31.631 31.700 -0.072 0.000 0.787 332 S N -3.875 111.711 115.700 -0.189 0.000 2.382 332 S HA -0.182 nan 4.470 nan 0.000 0.228 332 S C 1.944 176.361 174.600 -0.306 0.000 1.027 332 S CA 2.936 61.027 58.200 -0.182 0.000 0.991 332 S CB -0.404 62.721 63.200 -0.125 0.000 0.823 332 S HN 0.007 8.195 8.310 -0.187 0.010 0.469 333 G N -0.392 108.044 108.800 -0.606 0.000 2.453 333 G HA2 -0.065 nan 3.960 nan 0.000 0.215 333 G HA3 -0.065 nan 3.960 nan 0.000 0.215 333 G C 1.805 176.645 174.900 -0.099 0.000 1.147 333 G CA 1.082 45.888 45.100 -0.491 0.000 0.802 333 G HN -0.734 7.063 8.290 -0.664 0.094 0.535 334 I N 0.686 121.148 120.570 -0.180 0.000 2.361 334 I HA -0.511 nan 4.170 nan 0.000 0.251 334 I C 0.676 176.662 176.117 -0.218 0.000 1.133 334 I CA 2.758 63.888 61.300 -0.282 0.000 1.413 334 I CB -0.145 37.716 38.000 -0.232 0.000 1.073 334 I HN -0.246 7.829 8.210 -0.227 0.000 0.424 335 K N -2.932 117.408 120.400 -0.100 0.000 2.148 335 K HA -0.204 nan 4.320 nan 0.000 0.204 335 K C 0.198 176.822 176.600 0.039 0.000 1.050 335 K CA 0.499 56.765 56.287 -0.036 0.000 0.942 335 K CB 0.118 32.606 32.500 -0.020 0.000 0.724 335 K HN -0.689 7.468 8.250 -0.111 0.026 0.446 336 L N 0.762 122.049 121.223 0.108 0.000 2.615 336 L HA -0.169 nan 4.340 nan 0.000 0.284 336 L C 0.170 177.137 176.870 0.162 0.000 1.237 336 L CA -0.237 54.700 54.840 0.161 0.000 0.905 336 L CB -0.229 41.956 42.059 0.209 0.000 1.149 336 L HN -0.672 7.504 8.230 0.094 0.110 0.499 337 T N -0.661 113.965 114.554 0.120 0.000 2.816 337 T HA -0.003 nan 4.350 nan 0.000 0.282 337 T C 1.263 176.027 174.700 0.107 0.000 0.993 337 T CA -1.272 60.889 62.100 0.102 0.000 0.994 337 T CB 1.660 70.575 68.868 0.078 0.000 1.025 337 T HN -0.265 8.043 8.240 0.113 0.000 0.529 338 I N 0.527 121.149 120.570 0.087 0.000 2.423 338 I HA -0.302 nan 4.170 nan 0.000 0.254 338 I C 1.221 177.400 176.117 0.104 0.000 1.151 338 I CA 1.618 62.962 61.300 0.074 0.000 1.421 338 I CB -0.116 37.911 38.000 0.045 0.000 1.079 338 I HN 0.192 8.447 8.210 0.075 0.000 0.431 339 N N -1.678 117.093 118.700 0.118 0.000 2.188 339 N HA -0.290 nan 4.740 nan 0.000 0.184 339 N C 2.214 177.893 175.510 0.282 0.000 1.018 339 N CA 3.555 56.717 53.050 0.186 0.000 0.858 339 N CB -0.655 37.900 38.487 0.114 0.000 0.989 339 N HN 0.116 8.518 8.380 0.094 0.034 0.426 340 K N 0.833 121.349 120.400 0.193 0.000 2.167 340 K HA -0.095 nan 4.320 nan 0.000 0.203 340 K C 2.066 178.725 176.600 0.099 0.000 1.052 340 K CA 1.530 57.913 56.287 0.159 0.000 0.956 340 K CB -0.322 32.260 32.500 0.136 0.000 0.735 340 K HN -0.816 7.429 8.250 0.153 0.096 0.451 341 L N -0.840 120.435 121.223 0.087 0.000 2.083 341 L HA -0.339 nan 4.340 nan 0.000 0.209 341 L C 2.162 179.060 176.870 0.045 0.000 1.083 341 L CA 3.234 58.095 54.840 0.035 0.000 0.752 341 L CB -0.292 41.758 42.059 -0.015 0.000 0.899 341 L HN -0.213 7.995 8.230 0.101 0.082 0.433 342 L N -2.065 119.221 121.223 0.104 0.000 2.109 342 L HA -0.443 nan 4.340 nan 0.000 0.207 342 L C 1.830 178.736 176.870 0.059 0.000 1.086 342 L CA 3.139 58.063 54.840 0.139 0.000 0.760 342 L CB -0.691 41.519 42.059 0.250 0.000 0.910 342 L HN 0.038 8.340 8.230 0.136 0.009 0.437 343 D N 0.001 120.389 120.400 -0.021 0.000 2.092 343 D HA -0.321 nan 4.640 nan 0.000 0.193 343 D C 2.237 178.412 176.300 -0.208 0.000 0.994 343 D CA 3.141 56.904 54.000 -0.395 0.000 0.828 343 D CB -0.088 40.418 40.800 -0.490 0.000 0.963 343 D HN -0.590 7.772 8.370 0.113 0.075 0.450 344 M N -1.152 118.394 119.600 -0.091 0.000 2.117 344 M HA -0.432 nan 4.480 nan 0.000 0.262 344 M C 2.117 178.417 176.300 0.001 0.000 1.065 344 M CA 3.894 59.166 55.300 -0.048 0.000 1.114 344 M CB -0.111 32.480 32.600 -0.016 0.000 1.361 344 M HN -0.311 7.948 8.290 -0.053 0.000 0.408 345 A N -1.085 121.750 122.820 0.026 0.000 1.883 345 A HA -0.369 nan 4.320 nan 0.000 0.217 345 A C 1.765 179.461 177.584 0.186 0.000 1.186 345 A CA 3.172 55.270 52.037 0.102 0.000 0.624 345 A CB -1.120 17.908 19.000 0.047 0.000 0.822 345 A HN -0.170 7.986 8.150 0.010 0.000 0.444 346 A N -2.301 120.563 122.820 0.073 0.000 1.940 346 A HA -0.413 nan 4.320 nan 0.000 0.219 346 A C 2.381 179.958 177.584 -0.010 0.000 1.176 346 A CA 3.032 55.082 52.037 0.022 0.000 0.631 346 A CB -0.970 17.987 19.000 -0.071 0.000 0.814 346 A HN -0.038 8.127 8.150 0.024 0.000 0.446 347 Q N -1.292 118.483 119.800 -0.041 0.000 2.084 347 Q HA -0.368 nan 4.340 nan 0.000 0.202 347 Q C 2.736 178.721 176.000 -0.024 0.000 0.978 347 Q CA 3.092 58.866 55.803 -0.048 0.000 0.844 347 Q CB 0.012 28.709 28.738 -0.068 0.000 0.898 347 Q HN -0.272 7.858 8.270 -0.059 0.105 0.426 348 I N -0.260 120.328 120.570 0.030 0.000 2.252 348 I HA -0.504 nan 4.170 nan 0.000 0.245 348 I C 1.513 177.582 176.117 -0.079 0.000 1.102 348 I CA 3.722 65.044 61.300 0.037 0.000 1.385 348 I CB -0.323 37.785 38.000 0.181 0.000 1.064 348 I HN 0.152 8.400 8.210 0.063 0.000 0.414 349 A N -0.968 121.819 122.820 -0.056 0.000 1.933 349 A HA -0.375 nan 4.320 nan 0.000 0.218 349 A C 1.826 179.291 177.584 -0.199 0.000 1.175 349 A CA 3.336 55.210 52.037 -0.272 0.000 0.628 349 A CB -1.173 17.751 19.000 -0.128 0.000 0.814 349 A HN 0.034 8.253 8.150 0.115 0.000 0.444 350 E N -1.078 119.055 120.200 -0.112 0.000 2.077 350 E HA -0.319 nan 4.350 nan 0.000 0.193 350 E C 2.374 178.875 176.600 -0.163 0.000 0.989 350 E CA 2.651 58.995 56.400 -0.094 0.000 0.800 350 E CB -0.253 29.420 29.700 -0.046 0.000 0.746 350 E HN -0.158 8.138 8.360 -0.075 0.019 0.452 351 G N -0.860 107.836 108.800 -0.172 0.000 2.421 351 G HA2 -0.283 nan 3.960 nan 0.000 0.216 351 G HA3 -0.283 nan 3.960 nan 0.000 0.216 351 G C 1.764 176.528 174.900 -0.226 0.000 1.171 351 G CA 2.069 47.055 45.100 -0.191 0.000 0.775 351 G HN -0.305 7.820 8.290 -0.136 0.084 0.543 352 M N 1.056 120.409 119.600 -0.413 0.000 2.279 352 M HA -0.194 nan 4.480 nan 0.000 0.264 352 M C 2.349 178.349 176.300 -0.501 0.000 1.062 352 M CA 0.803 55.663 55.300 -0.733 0.000 1.099 352 M CB -1.198 30.338 32.600 -1.773 0.000 1.394 352 M HN 0.301 8.279 8.290 -0.417 0.062 0.426 353 A N 0.289 122.961 122.820 -0.247 0.000 1.898 353 A HA -0.245 nan 4.320 nan 0.000 0.216 353 A C 1.678 179.255 177.584 -0.011 0.000 1.181 353 A CA 3.099 55.114 52.037 -0.036 0.000 0.620 353 A CB -1.255 17.748 19.000 0.005 0.000 0.819 353 A HN 0.162 7.926 8.150 -0.260 0.230 0.442 354 F N -0.256 119.562 119.950 -0.221 0.000 2.113 354 F HA -0.335 nan 4.527 nan 0.000 0.297 354 F C 1.448 177.177 175.800 -0.118 0.000 1.103 354 F CA 3.099 60.971 58.000 -0.213 0.000 1.248 354 F CB 0.352 39.058 39.000 -0.490 0.000 0.999 354 F HN -0.774 7.507 8.300 -0.032 0.000 0.475 355 I N -1.332 119.145 120.570 -0.154 0.000 2.208 355 I HA -0.688 nan 4.170 nan 0.000 0.245 355 I C 1.442 177.500 176.117 -0.098 0.000 1.097 355 I CA 4.293 65.495 61.300 -0.163 0.000 1.363 355 I CB -0.398 37.590 38.000 -0.021 0.000 1.051 355 I HN -0.305 7.890 8.210 -0.025 0.000 0.413 356 E N -0.243 119.924 120.200 -0.054 0.000 2.023 356 E HA -0.398 nan 4.350 nan 0.000 0.196 356 E C 2.572 179.163 176.600 -0.014 0.000 1.003 356 E CA 3.575 59.995 56.400 0.033 0.000 0.809 356 E CB -0.210 29.564 29.700 0.123 0.000 0.755 356 E HN -0.236 7.993 8.360 -0.083 0.081 0.449 357 E N -1.000 119.166 120.200 -0.057 0.000 2.160 357 E HA -0.260 nan 4.350 nan 0.000 0.195 357 E C 2.080 178.618 176.600 -0.104 0.000 0.991 357 E CA 2.451 58.815 56.400 -0.060 0.000 0.810 357 E CB -0.440 29.240 29.700 -0.033 0.000 0.742 357 E HN -0.037 8.286 8.360 -0.062 0.000 0.466 358 R N -3.626 116.751 120.500 -0.206 0.000 2.319 358 R HA 0.074 nan 4.340 nan 0.000 0.204 358 R C -0.422 175.892 176.300 0.025 0.000 0.954 358 R CA -0.951 55.061 56.100 -0.147 0.000 1.066 358 R CB -0.474 29.615 30.300 -0.352 0.000 0.991 358 R HN -0.535 7.533 8.270 -0.294 0.026 0.486 359 N N -4.460 114.239 118.700 -0.003 0.000 2.776 359 N HA -0.368 nan 4.740 nan 0.000 0.249 359 N C -1.629 173.829 175.510 -0.087 0.000 1.111 359 N CA 1.617 54.648 53.050 -0.033 0.000 0.711 359 N CB -1.650 36.790 38.487 -0.078 0.000 1.065 359 N HN -0.095 8.080 8.380 -0.023 0.191 0.556 360 Y N -1.576 118.685 120.300 -0.065 0.000 2.567 360 Y HA 0.677 nan 4.550 nan 0.000 0.333 360 Y C -0.561 175.349 175.900 0.017 0.000 1.106 360 Y CA -0.616 57.465 58.100 -0.033 0.000 1.157 360 Y CB 3.103 41.533 38.460 -0.049 0.000 1.277 360 Y HN -0.598 7.764 8.280 0.187 0.031 0.490 361 I N -6.049 114.644 120.570 0.206 0.000 2.785 361 I HA 0.584 nan 4.170 nan 0.000 0.302 361 I C -1.363 174.878 176.117 0.206 0.000 1.069 361 I CA -2.244 59.168 61.300 0.186 0.000 1.045 361 I CB 3.799 41.880 38.000 0.136 0.000 1.236 361 I HN 0.676 9.009 8.210 0.204 0.000 0.429 362 H N 5.791 124.926 119.070 0.108 0.000 2.406 362 H HA 0.119 nan 4.556 nan 0.000 0.304 362 H C 0.263 175.602 175.328 0.019 0.000 1.042 362 H CA 2.019 58.105 56.048 0.063 0.000 1.360 362 H CB 2.341 32.107 29.762 0.008 0.000 1.448 362 H HN 0.713 9.569 8.280 0.292 -0.401 0.553 363 R N -6.046 114.576 120.500 0.203 0.000 3.922 363 R HA -0.333 nan 4.340 nan 0.000 0.447 363 R C -1.084 175.341 176.300 0.208 0.000 1.035 363 R CA 1.944 58.102 56.100 0.097 0.000 1.289 363 R CB -0.882 29.215 30.300 -0.338 0.000 1.906 363 R HN -0.104 8.806 8.270 0.289 -0.466 0.540 364 D N -2.565 118.062 120.400 0.378 0.000 2.837 364 D HA 0.152 nan 4.640 nan 0.000 0.340 364 D C -1.483 174.983 176.300 0.276 0.000 1.451 364 D CA -0.912 53.274 54.000 0.310 0.000 0.798 364 D CB 1.214 42.121 40.800 0.178 0.000 1.169 364 D HN -0.566 8.134 8.370 0.689 0.083 0.449 365 L N 0.828 122.191 121.223 0.232 0.000 2.369 365 L HA -0.040 nan 4.340 nan 0.000 0.279 365 L C -1.703 175.280 176.870 0.189 0.000 1.108 365 L CA -0.218 54.664 54.840 0.069 0.000 0.852 365 L CB 0.278 42.423 42.059 0.143 0.000 1.169 365 L HN -0.149 8.273 8.230 0.321 0.000 0.452 366 R N -0.607 119.946 120.500 0.088 0.000 2.728 366 R HA 0.192 nan 4.340 nan 0.000 0.274 366 R C -0.642 175.697 176.300 0.065 0.000 1.032 366 R CA -1.405 54.776 56.100 0.134 0.000 0.866 366 R CB 1.339 31.491 30.300 -0.248 0.000 1.263 366 R HN -0.573 7.690 8.270 -0.012 0.000 0.475 367 A N 0.246 123.145 122.820 0.132 0.000 1.948 367 A HA -0.262 nan 4.320 nan 0.000 0.220 367 A C 1.388 178.987 177.584 0.023 0.000 1.177 367 A CA 3.499 55.584 52.037 0.081 0.000 0.636 367 A CB -0.635 18.438 19.000 0.121 0.000 0.815 367 A HN 0.680 9.343 8.150 0.256 -0.359 0.449 368 A N -2.481 120.332 122.820 -0.013 0.000 2.024 368 A HA -0.212 nan 4.320 nan 0.000 0.220 368 A C 1.049 178.603 177.584 -0.050 0.000 1.164 368 A CA 2.610 54.624 52.037 -0.039 0.000 0.643 368 A CB -0.517 18.429 19.000 -0.089 0.000 0.806 368 A HN 0.413 8.532 8.150 -0.025 0.016 0.451 369 N N -4.426 114.236 118.700 -0.064 0.000 2.268 369 N HA 0.188 nan 4.740 nan 0.000 0.204 369 N C -2.037 173.409 175.510 -0.106 0.000 1.124 369 N CA -0.354 52.648 53.050 -0.079 0.000 0.838 369 N CB 0.762 39.211 38.487 -0.063 0.000 0.994 369 N HN -0.471 7.731 8.380 -0.067 0.138 0.489 370 I N 0.438 120.965 120.570 -0.071 0.000 2.354 370 I HA 0.501 nan 4.170 nan 0.000 0.292 370 I C -1.607 174.472 176.117 -0.064 0.000 0.989 370 I CA -1.755 59.504 61.300 -0.069 0.000 1.188 370 I CB 0.476 38.456 38.000 -0.034 0.000 1.342 370 I HN -0.300 7.693 8.210 -0.046 0.190 0.457 371 L N 6.684 127.858 121.223 -0.081 0.000 2.344 371 L HA 0.711 nan 4.340 nan 0.000 0.272 371 L C -1.375 175.411 176.870 -0.139 0.000 1.035 371 L CA -0.993 53.784 54.840 -0.106 0.000 0.807 371 L CB 1.672 43.665 42.059 -0.111 0.000 1.237 371 L HN 0.771 8.953 8.230 -0.080 0.000 0.442 372 V N 1.030 120.822 119.914 -0.203 0.000 2.495 372 V HA 0.564 nan 4.120 nan 0.000 0.298 372 V C -0.699 175.208 176.094 -0.310 0.000 1.031 372 V CA -2.002 60.125 62.300 -0.289 0.000 0.871 372 V CB 1.365 32.898 31.823 -0.484 0.000 0.988 372 V HN 0.491 8.558 8.190 -0.206 0.000 0.432 373 S N 5.743 121.290 115.700 -0.255 0.000 2.686 373 S HA 0.165 nan 4.470 nan 0.000 0.270 373 S C 0.965 175.436 174.600 -0.215 0.000 1.194 373 S CA -0.741 57.329 58.200 -0.216 0.000 0.990 373 S CB 2.296 65.413 63.200 -0.138 0.000 1.029 373 S HN 0.655 8.833 8.310 -0.220 0.000 0.560 374 D N -1.728 118.587 120.400 -0.142 0.000 2.348 374 D HA -0.142 nan 4.640 nan 0.000 0.216 374 D C 0.392 176.653 176.300 -0.065 0.000 0.970 374 D CA 2.095 56.041 54.000 -0.089 0.000 0.889 374 D CB -0.453 40.331 40.800 -0.026 0.000 0.912 374 D HN 0.364 8.662 8.370 -0.120 0.000 0.524 375 T N -5.270 109.241 114.554 -0.071 0.000 3.186 375 T HA 0.159 nan 4.350 nan 0.000 0.257 375 T C 0.291 174.953 174.700 -0.062 0.000 1.029 375 T CA -1.262 60.811 62.100 -0.044 0.000 0.916 375 T CB -0.073 68.777 68.868 -0.030 0.000 1.041 375 T HN -0.623 7.517 8.240 -0.086 0.048 0.562 376 L N -1.540 119.611 121.223 -0.119 0.000 3.843 376 L HA -0.438 nan 4.340 nan 0.000 0.411 376 L C -0.789 176.007 176.870 -0.122 0.000 1.205 376 L CA 0.532 55.281 54.840 -0.152 0.000 0.945 376 L CB -2.510 39.516 42.059 -0.055 0.000 1.929 376 L HN -0.299 7.653 8.230 -0.153 0.186 0.934 377 S N -1.836 113.791 115.700 -0.121 0.000 2.654 377 S HA 0.606 nan 4.470 nan 0.000 0.283 377 S C -0.871 173.659 174.600 -0.115 0.000 1.180 377 S CA -1.104 57.036 58.200 -0.099 0.000 1.021 377 S CB 2.714 65.868 63.200 -0.077 0.000 1.018 377 S HN -0.465 7.733 8.310 -0.128 0.035 0.532 378 C N 0.150 119.397 119.300 -0.088 0.000 2.456 378 C HA 0.740 nan 4.460 nan 0.000 0.325 378 C C -1.430 173.526 174.990 -0.056 0.000 1.217 378 C CA -0.976 57.994 59.018 -0.080 0.000 1.687 378 C CB 2.397 30.103 27.740 -0.057 0.000 2.270 378 C HN 0.763 9.305 8.230 -0.076 -0.357 0.499 379 K N 0.665 121.033 120.400 -0.055 0.000 2.464 379 K HA 0.767 nan 4.320 nan 0.000 0.253 379 K C -1.264 175.316 176.600 -0.032 0.000 0.933 379 K CA -1.567 54.707 56.287 -0.023 0.000 0.801 379 K CB 3.930 36.426 32.500 -0.005 0.000 1.271 379 K HN 0.775 8.981 8.250 -0.073 0.000 0.430 380 I N 1.380 121.943 120.570 -0.012 0.000 2.529 380 I HA 0.512 nan 4.170 nan 0.000 0.284 380 I C -1.179 174.883 176.117 -0.090 0.000 1.082 380 I CA -0.688 60.551 61.300 -0.102 0.000 1.406 380 I CB -0.872 37.068 38.000 -0.099 0.000 1.405 380 I HN 0.355 8.584 8.210 0.031 0.000 0.548 381 A N 5.643 128.319 122.820 -0.239 0.000 2.486 381 A HA 0.356 nan 4.320 nan 0.000 0.289 381 A C -2.157 175.189 177.584 -0.396 0.000 1.176 381 A CA -1.904 49.992 52.037 -0.235 0.000 0.757 381 A CB 3.087 22.039 19.000 -0.080 0.000 1.337 381 A HN 0.518 8.516 8.150 -0.252 0.000 0.423 382 D N -2.058 118.183 120.400 -0.265 0.000 3.729 382 D HA -0.283 nan 4.640 nan 0.000 0.242 382 D C -0.733 175.307 176.300 -0.434 0.000 1.091 382 D CA 0.872 54.754 54.000 -0.197 0.000 1.096 382 D CB -0.813 39.936 40.800 -0.085 0.000 0.901 382 D HN 0.463 8.779 8.370 -0.090 0.000 0.416 383 F N 0.502 120.371 119.950 -0.135 0.000 2.660 383 F HA 0.104 nan 4.527 nan 0.000 0.297 383 F C 1.187 176.847 175.800 -0.233 0.000 1.132 383 F CA -0.992 56.854 58.000 -0.257 0.000 1.372 383 F CB -0.542 38.352 39.000 -0.178 0.000 1.003 383 F HN -0.362 8.045 8.300 0.179 0.000 0.524 384 G N 0.118 108.863 108.800 -0.093 0.000 2.448 384 G HA2 -0.239 nan 3.960 nan 0.000 0.219 384 G HA3 -0.239 nan 3.960 nan 0.000 0.219 384 G C -0.027 174.811 174.900 -0.103 0.000 1.127 384 G CA 1.984 47.029 45.100 -0.093 0.000 0.766 384 G HN -0.202 8.180 8.290 -0.120 -0.164 0.552 385 L N -1.585 119.552 121.223 -0.144 0.000 2.616 385 L HA 0.225 nan 4.340 nan 0.000 0.229 385 L C -1.000 175.781 176.870 -0.149 0.000 1.110 385 L CA -1.460 53.303 54.840 -0.129 0.000 0.884 385 L CB 0.282 42.284 42.059 -0.096 0.000 1.115 385 L HN -0.244 7.839 8.230 -0.212 0.020 0.481 386 A N -0.699 122.036 122.820 -0.142 0.000 2.498 386 A HA 0.011 nan 4.320 nan 0.000 0.239 386 A C -0.616 177.003 177.584 0.059 0.000 1.068 386 A CA 0.711 52.742 52.037 -0.010 0.000 0.766 386 A CB 0.276 19.354 19.000 0.130 0.000 1.003 386 A HN -0.777 7.095 8.150 -0.178 0.171 0.497 387 R N -0.100 120.459 120.500 0.098 0.000 2.626 387 R HA 0.276 nan 4.340 nan 0.000 0.274 387 R C -1.966 174.221 176.300 -0.188 0.000 1.031 387 R CA -2.010 54.087 56.100 -0.005 0.000 0.898 387 R CB 3.583 33.841 30.300 -0.070 0.000 1.222 387 R HN 0.154 8.502 8.270 0.130 0.000 0.455 388 L N 2.044 122.965 121.223 -0.502 0.000 2.349 388 L HA 0.389 nan 4.340 nan 0.000 0.275 388 L C -0.551 176.073 176.870 -0.411 0.000 1.115 388 L CA -0.073 54.197 54.840 -0.951 0.000 0.820 388 L CB 0.990 42.561 42.059 -0.814 0.000 1.135 388 L HN 0.320 8.368 8.230 -0.302 0.000 0.445 389 I N 7.898 128.275 120.570 -0.323 0.000 2.371 389 I HA 0.095 nan 4.170 nan 0.000 0.282 389 I C -0.628 175.411 176.117 -0.131 0.000 1.031 389 I CA -0.775 60.431 61.300 -0.157 0.000 1.180 389 I CB -1.160 36.791 38.000 -0.082 0.000 1.336 389 I HN 0.905 8.768 8.210 -0.410 0.101 0.467 390 E N 6.039 126.175 120.200 -0.107 0.000 2.162 390 E HA -0.076 nan 4.350 nan 0.000 0.193 390 E C -0.536 176.034 176.600 -0.050 0.000 0.953 390 E CA 0.842 57.195 56.400 -0.079 0.000 0.849 390 E CB 0.617 30.271 29.700 -0.076 0.000 0.810 390 E HN 0.582 8.878 8.360 -0.106 0.000 0.470 391 D N -1.639 118.736 120.400 -0.042 0.000 2.168 391 D HA 0.197 nan 4.640 nan 0.000 0.246 391 D C 0.639 176.926 176.300 -0.022 0.000 1.050 391 D CA -0.363 53.621 54.000 -0.028 0.000 0.857 391 D CB 1.474 42.261 40.800 -0.023 0.000 1.169 391 D HN -0.151 8.190 8.370 -0.049 0.000 0.453 392 N N 1.177 119.868 118.700 -0.016 0.000 2.403 392 N HA -0.471 nan 4.740 nan 0.000 0.203 392 N C -0.180 175.332 175.510 0.003 0.000 0.983 392 N CA 2.034 55.079 53.050 -0.008 0.000 0.931 392 N CB 0.037 38.519 38.487 -0.008 0.000 0.975 392 N HN 0.404 8.774 8.380 -0.016 0.000 0.470 396 A N 3.990 126.955 122.820 0.241 0.000 2.332 396 A HA 0.225 nan 4.320 nan 0.000 0.258 396 A C 0.009 177.714 177.584 0.201 0.000 1.087 396 A CA -0.035 52.148 52.037 0.244 0.000 0.802 396 A CB 0.640 19.919 19.000 0.465 0.000 1.042 396 A HN 0.598 8.949 8.150 0.335 0.000 0.489 397 R N 0.996 121.589 120.500 0.155 0.000 2.811 397 R HA -0.085 nan 4.340 nan 0.000 0.265 397 R C 1.257 177.627 176.300 0.117 0.000 1.026 397 R CA 0.331 56.495 56.100 0.108 0.000 1.142 397 R CB -0.177 30.166 30.300 0.072 0.000 1.027 397 R HN 0.495 8.853 8.270 0.147 0.000 0.465 398 E N 1.395 121.645 120.200 0.084 0.000 2.209 398 E HA -0.199 nan 4.350 nan 0.000 0.196 398 E C 1.224 177.862 176.600 0.063 0.000 0.993 398 E CA 2.431 58.877 56.400 0.077 0.000 0.819 398 E CB -0.166 29.567 29.700 0.055 0.000 0.745 398 E HN 0.615 9.016 8.360 0.069 0.000 0.477 399 G N -1.802 107.025 108.800 0.045 0.000 2.986 399 G HA2 -0.098 nan 3.960 nan 0.000 0.213 399 G HA3 -0.098 nan 3.960 nan 0.000 0.213 399 G C -1.157 173.733 174.900 -0.017 0.000 1.156 399 G CA -0.450 44.660 45.100 0.017 0.000 0.763 399 G HN -0.128 8.151 8.290 0.047 0.040 0.547 400 A N 1.966 124.777 122.820 -0.014 0.000 2.548 400 A HA -0.155 nan 4.320 nan 0.000 0.247 400 A C -0.407 176.980 177.584 -0.329 0.000 1.067 400 A CA 0.676 52.607 52.037 -0.176 0.000 0.757 400 A CB 0.301 19.263 19.000 -0.063 0.000 0.996 400 A HN -0.580 7.556 8.150 0.047 0.042 0.504 401 K N 2.907 122.989 120.400 -0.530 0.000 2.203 401 K HA 0.451 nan 4.320 nan 0.000 0.251 401 K C -1.767 174.403 176.600 -0.716 0.000 0.944 401 K CA -0.521 55.524 56.287 -0.402 0.000 0.829 401 K CB 1.367 33.760 32.500 -0.177 0.000 1.125 401 K HN -0.023 7.926 8.250 -0.501 0.000 0.430 402 F N -0.342 119.675 119.950 0.112 0.000 2.599 402 F HA 0.294 nan 4.527 nan 0.000 0.311 402 F C -2.249 173.638 175.800 0.146 0.000 1.076 402 F CA -3.342 54.747 58.000 0.149 0.000 0.937 402 F CB 2.309 41.453 39.000 0.240 0.000 1.282 402 F HN -0.298 8.064 8.300 0.104 0.000 0.460 403 P HA 0.037 nan 4.420 nan 0.000 0.263 403 P C -0.556 176.999 177.300 0.424 0.000 1.276 403 P CA 0.143 63.465 63.100 0.369 0.000 0.986 403 P CB -0.381 31.528 31.700 0.348 0.000 1.105 404 I N 3.472 124.214 120.570 0.287 0.000 2.145 404 I HA -0.578 nan 4.170 nan 0.000 0.244 404 I C 1.343 177.556 176.117 0.161 0.000 1.075 404 I CA 3.737 65.140 61.300 0.171 0.000 1.332 404 I CB -0.099 37.943 38.000 0.070 0.000 1.033 404 I HN 0.009 8.362 8.210 0.240 0.000 0.410 405 K N -2.750 117.760 120.400 0.182 0.000 2.209 405 K HA -0.244 nan 4.320 nan 0.000 0.204 405 K C 1.397 178.033 176.600 0.061 0.000 1.048 405 K CA 2.751 59.060 56.287 0.037 0.000 0.940 405 K CB -0.394 31.977 32.500 -0.214 0.000 0.729 405 K HN 0.054 8.459 8.250 0.259 0.000 0.451 406 W N -3.915 117.545 121.300 0.266 0.000 3.107 406 W HA 0.121 nan 4.660 nan 0.000 0.293 406 W C -0.021 176.687 176.519 0.315 0.000 1.239 406 W CA 0.407 57.935 57.345 0.306 0.000 1.653 406 W CB 1.115 30.725 29.460 0.250 0.000 1.068 406 W HN -0.627 7.819 8.180 0.681 0.144 0.615 407 T N -0.227 114.560 114.554 0.389 0.000 2.829 407 T HA 0.130 nan 4.350 nan 0.000 0.282 407 T C -0.955 173.593 174.700 -0.253 0.000 0.990 407 T CA -0.375 61.811 62.100 0.144 0.000 1.028 407 T CB 1.456 70.414 68.868 0.150 0.000 0.951 407 T HN -0.716 7.644 8.240 0.370 0.102 0.460 408 A N 5.732 128.264 122.820 -0.479 0.000 2.498 408 A HA 0.198 nan 4.320 nan 0.000 0.239 408 A C -0.376 176.727 177.584 -0.802 0.000 1.068 408 A CA -1.691 49.744 52.037 -1.004 0.000 0.766 408 A CB -0.743 17.911 19.000 -0.576 0.000 1.003 408 A HN 0.314 8.315 8.150 -0.248 0.000 0.497 409 P HA -0.343 nan 4.420 nan 0.000 0.215 409 P C 0.686 177.724 177.300 -0.436 0.000 1.157 409 P CA 2.792 65.553 63.100 -0.566 0.000 0.874 409 P CB -0.198 31.195 31.700 -0.510 0.000 0.790 410 E N -3.283 116.702 120.200 -0.359 0.000 2.153 410 E HA -0.325 nan 4.350 nan 0.000 0.194 410 E C 1.598 178.011 176.600 -0.311 0.000 0.988 410 E CA 2.918 59.199 56.400 -0.198 0.000 0.811 410 E CB -1.680 27.981 29.700 -0.064 0.000 0.746 410 E HN 0.345 8.472 8.360 -0.388 0.000 0.466 411 A N -0.509 121.995 122.820 -0.528 0.000 1.929 411 A HA -0.152 nan 4.320 nan 0.000 0.216 411 A C 2.489 179.775 177.584 -0.497 0.000 1.176 411 A CA 2.579 54.115 52.037 -0.834 0.000 0.628 411 A CB -0.571 17.526 19.000 -1.505 0.000 0.816 411 A HN -0.361 7.351 8.150 -0.542 0.113 0.444 412 I N -2.465 117.882 120.570 -0.372 0.000 2.353 412 I HA -0.444 nan 4.170 nan 0.000 0.248 412 I C 1.670 177.639 176.117 -0.247 0.000 1.119 412 I CA 3.268 64.451 61.300 -0.196 0.000 1.417 412 I CB -0.005 37.882 38.000 -0.188 0.000 1.078 412 I HN -0.194 7.671 8.210 -0.430 0.087 0.421 413 N N -0.956 117.468 118.700 -0.460 0.000 2.250 413 N HA -0.133 nan 4.740 nan 0.000 0.181 413 N C 0.794 175.812 175.510 -0.820 0.000 1.017 413 N CA 2.602 55.195 53.050 -0.762 0.000 0.866 413 N CB 0.637 38.402 38.487 -1.202 0.000 0.985 413 N HN 0.035 8.123 8.380 -0.487 0.000 0.429 414 Y N -5.294 114.956 120.300 -0.084 0.000 2.675 414 Y HA 0.186 nan 4.550 nan 0.000 0.248 414 Y C 0.006 175.893 175.900 -0.022 0.000 1.161 414 Y CA -1.317 56.756 58.100 -0.045 0.000 1.203 414 Y CB 0.187 38.615 38.460 -0.054 0.000 1.262 414 Y HN -0.394 7.528 8.280 -0.418 0.108 0.544 415 G N 0.118 108.941 108.800 0.038 0.000 2.166 415 G HA2 -0.327 nan 3.960 nan 0.000 0.260 415 G HA3 -0.327 nan 3.960 nan 0.000 0.260 415 G C -0.360 174.588 174.900 0.081 0.000 0.986 415 G CA 0.630 45.798 45.100 0.114 0.000 0.683 415 G HN -0.369 7.796 8.290 -0.078 0.079 0.527 416 T N -2.218 112.305 114.554 -0.053 0.000 2.767 416 T HA 0.471 nan 4.350 nan 0.000 0.288 416 T C -1.340 173.225 174.700 -0.225 0.000 0.963 416 T CA -1.350 60.743 62.100 -0.012 0.000 1.019 416 T CB 0.718 69.602 68.868 0.027 0.000 0.923 416 T HN -0.768 7.396 8.240 -0.064 0.038 0.468 417 F N 3.752 123.670 119.950 -0.054 0.000 2.532 417 F HA 0.294 nan 4.527 nan 0.000 0.321 417 F C -0.910 174.881 175.800 -0.015 0.000 1.089 417 F CA -1.087 56.879 58.000 -0.057 0.000 0.926 417 F CB 4.049 42.994 39.000 -0.092 0.000 1.168 417 F HN -0.019 8.462 8.300 0.301 0.000 0.459 418 T N -2.488 112.180 114.554 0.190 0.000 2.681 418 T HA 0.356 nan 4.350 nan 0.000 0.296 418 T C -0.477 174.327 174.700 0.174 0.000 1.157 418 T CA -2.266 59.916 62.100 0.137 0.000 1.025 418 T CB 3.190 72.105 68.868 0.079 0.000 1.441 418 T HN -0.043 8.302 8.240 0.176 0.000 0.504 419 I N -0.047 120.617 120.570 0.157 0.000 2.614 419 I HA -0.130 nan 4.170 nan 0.000 0.258 419 I C 0.574 176.814 176.117 0.205 0.000 1.189 419 I CA 1.574 63.005 61.300 0.217 0.000 1.462 419 I CB 0.146 38.267 38.000 0.200 0.000 1.092 419 I HN 0.467 8.748 8.210 0.119 0.000 0.442 420 K N -1.206 119.269 120.400 0.125 0.000 2.288 420 K HA -0.171 nan 4.320 nan 0.000 0.201 420 K C 2.714 179.409 176.600 0.160 0.000 1.048 420 K CA 2.031 58.375 56.287 0.094 0.000 0.956 420 K CB -0.911 31.628 32.500 0.064 0.000 0.746 420 K HN -0.476 7.802 8.250 0.108 0.037 0.461 421 S N 1.637 117.433 115.700 0.160 0.000 2.371 421 S HA -0.199 nan 4.470 nan 0.000 0.224 421 S C 1.823 176.606 174.600 0.306 0.000 1.029 421 S CA 3.999 62.290 58.200 0.151 0.000 0.978 421 S CB -0.332 62.901 63.200 0.056 0.000 0.833 421 S HN -0.087 8.152 8.310 0.152 0.162 0.466 422 D N 1.929 122.544 120.400 0.358 0.000 2.178 422 D HA -0.143 nan 4.640 nan 0.000 0.202 422 D C 2.309 178.936 176.300 0.546 0.000 0.974 422 D CA 3.085 57.366 54.000 0.468 0.000 0.841 422 D CB -0.166 40.929 40.800 0.491 0.000 0.953 422 D HN -0.683 7.802 8.370 0.323 0.079 0.478 423 V N 0.318 120.412 119.914 0.301 0.000 2.332 423 V HA -0.332 nan 4.120 nan 0.000 0.248 423 V C 1.705 177.980 176.094 0.302 0.000 1.055 423 V CA 4.207 66.500 62.300 -0.012 0.000 1.038 423 V CB -0.792 30.856 31.823 -0.291 0.000 0.651 423 V HN -0.315 7.928 8.190 0.247 0.096 0.450 424 W N -0.369 121.056 121.300 0.209 0.000 2.333 424 W HA -0.458 nan 4.660 nan 0.000 0.316 424 W C 1.541 178.313 176.519 0.422 0.000 1.215 424 W CA 3.499 61.050 57.345 0.342 0.000 1.278 424 W CB -0.367 29.256 29.460 0.272 0.000 1.154 424 W HN -0.559 7.916 8.180 0.492 0.000 0.486 425 S N -0.739 115.406 115.700 0.741 0.000 2.374 425 S HA -0.420 nan 4.470 nan 0.000 0.227 425 S C 1.956 176.893 174.600 0.561 0.000 1.037 425 S CA 4.003 62.593 58.200 0.650 0.000 1.024 425 S CB -0.501 63.037 63.200 0.564 0.000 0.861 425 S HN -0.518 8.125 8.310 0.666 0.067 0.456 426 F N 2.509 122.684 119.950 0.376 0.000 2.126 426 F HA -0.343 nan 4.527 nan 0.000 0.299 426 F C 1.569 177.469 175.800 0.167 0.000 1.096 426 F CA 3.003 61.179 58.000 0.294 0.000 1.255 426 F CB -0.093 39.151 39.000 0.406 0.000 0.997 426 F HN 0.210 8.838 8.300 0.690 0.086 0.479 427 G N -1.330 107.547 108.800 0.129 0.000 2.440 427 G HA2 -0.398 nan 3.960 nan 0.000 0.218 427 G HA3 -0.398 nan 3.960 nan 0.000 0.218 427 G C 1.490 176.431 174.900 0.068 0.000 1.154 427 G CA 2.193 47.163 45.100 -0.218 0.000 0.767 427 G HN -0.298 8.081 8.290 0.297 0.088 0.552 428 I N 1.875 122.648 120.570 0.338 0.000 2.252 428 I HA -0.327 nan 4.170 nan 0.000 0.245 428 I C 1.685 177.852 176.117 0.083 0.000 1.102 428 I CA 1.428 62.835 61.300 0.179 0.000 1.385 428 I CB -0.983 37.056 38.000 0.065 0.000 1.064 428 I HN -0.640 7.827 8.210 0.429 0.000 0.414 429 L N 0.245 121.548 121.223 0.134 0.000 2.079 429 L HA -0.401 nan 4.340 nan 0.000 0.210 429 L C 2.060 178.876 176.870 -0.089 0.000 1.081 429 L CA 3.558 58.455 54.840 0.095 0.000 0.752 429 L CB -0.204 41.923 42.059 0.114 0.000 0.896 429 L HN 0.041 8.203 8.230 0.199 0.187 0.433 430 L N -3.963 117.097 121.223 -0.272 0.000 2.131 430 L HA -0.436 nan 4.340 nan 0.000 0.210 430 L C 1.553 178.345 176.870 -0.130 0.000 1.092 430 L CA 3.353 58.018 54.840 -0.292 0.000 0.759 430 L CB -0.844 40.976 42.059 -0.399 0.000 0.903 430 L HN 0.200 8.123 8.230 -0.326 0.112 0.435 431 T N -3.851 110.665 114.554 -0.064 0.000 2.821 431 T HA -0.335 nan 4.350 nan 0.000 0.267 431 T C 2.319 177.003 174.700 -0.028 0.000 1.046 431 T CA 3.722 65.805 62.100 -0.027 0.000 1.139 431 T CB -0.749 68.106 68.868 -0.022 0.000 0.871 431 T HN -0.637 7.451 8.240 -0.049 0.123 0.454 432 E N 1.976 122.174 120.200 -0.002 0.000 2.106 432 E HA -0.334 nan 4.350 nan 0.000 0.192 432 E C 2.061 178.656 176.600 -0.009 0.000 0.984 432 E CA 2.764 59.187 56.400 0.039 0.000 0.806 432 E CB -0.447 29.333 29.700 0.133 0.000 0.750 432 E HN -0.609 7.647 8.360 0.004 0.106 0.458 433 I N -0.681 119.860 120.570 -0.050 0.000 2.110 433 I HA -0.386 nan 4.170 nan 0.000 0.236 433 I C 2.296 178.307 176.117 -0.177 0.000 1.068 433 I CA 4.048 65.288 61.300 -0.101 0.000 1.333 433 I CB 0.088 38.032 38.000 -0.094 0.000 1.054 433 I HN -0.392 7.671 8.210 -0.053 0.116 0.402 434 V N -4.557 115.284 119.914 -0.121 0.000 2.568 434 V HA -0.363 nan 4.120 nan 0.000 0.253 434 V C 0.966 177.015 176.094 -0.075 0.000 1.072 434 V CA 3.271 65.507 62.300 -0.108 0.000 1.084 434 V CB -0.928 30.866 31.823 -0.049 0.000 0.676 434 V HN -0.283 7.851 8.190 -0.093 0.000 0.469 435 T N -6.663 107.866 114.554 -0.041 0.000 3.163 435 T HA 0.095 nan 4.350 nan 0.000 0.252 435 T C 0.662 175.436 174.700 0.123 0.000 1.056 435 T CA -0.481 61.648 62.100 0.048 0.000 0.947 435 T CB 0.003 68.888 68.868 0.029 0.000 1.016 435 T HN -0.454 7.723 8.240 -0.052 0.031 0.554 436 H N -0.842 118.236 119.070 0.013 0.000 2.770 436 H HA -0.415 nan 4.556 nan 0.000 0.309 436 H C 0.402 175.745 175.328 0.025 0.000 1.206 436 H CA 0.867 56.922 56.048 0.013 0.000 1.147 436 H CB -2.471 27.286 29.762 -0.008 0.000 1.422 436 H HN 0.111 8.038 8.280 -0.268 0.191 0.420 437 G N -4.166 104.681 108.800 0.078 0.000 2.144 437 G HA2 -0.544 nan 3.960 nan 0.000 0.218 437 G HA3 -0.544 nan 3.960 nan 0.000 0.218 437 G C -1.824 173.139 174.900 0.105 0.000 0.988 437 G CA -0.220 44.938 45.100 0.097 0.000 0.659 437 G HN 0.560 8.871 8.290 0.034 0.000 0.522 438 R N -0.042 120.510 120.500 0.087 0.000 2.641 438 R HA 0.016 nan 4.340 nan 0.000 0.269 438 R C -0.252 176.102 176.300 0.090 0.000 1.074 438 R CA -0.235 55.911 56.100 0.077 0.000 1.133 438 R CB 0.921 31.249 30.300 0.047 0.000 1.029 438 R HN -0.567 7.748 8.270 0.075 0.000 0.488 439 I N 3.252 123.879 120.570 0.096 0.000 2.618 439 I HA -0.022 nan 4.170 nan 0.000 0.284 439 I C -1.199 174.905 176.117 -0.022 0.000 1.146 439 I CA -2.495 58.867 61.300 0.103 0.000 1.425 439 I CB -0.625 37.449 38.000 0.122 0.000 1.383 439 I HN 0.256 8.518 8.210 0.088 0.000 0.562 440 P HA 0.026 nan 4.420 nan 0.000 0.270 440 P C -1.799 175.453 177.300 -0.079 0.000 1.223 440 P CA -0.169 62.752 63.100 -0.298 0.000 0.785 440 P CB 0.355 31.710 31.700 -0.574 0.000 0.923 441 Y N -5.198 115.014 120.300 -0.148 0.000 3.001 441 Y HA -0.409 nan 4.550 nan 0.000 0.187 441 Y C -2.008 173.853 175.900 -0.065 0.000 1.462 441 Y CA -0.646 57.390 58.100 -0.107 0.000 0.936 441 Y CB -2.452 35.934 38.460 -0.124 0.000 1.337 441 Y HN -0.291 7.647 8.280 -0.571 0.000 0.428 442 P HA -0.192 nan 4.420 nan 0.000 0.260 442 P C 0.500 177.826 177.300 0.045 0.000 1.172 442 P CA 1.384 64.505 63.100 0.036 0.000 0.760 442 P CB -0.253 31.452 31.700 0.009 0.000 0.773 443 G N 1.731 110.555 108.800 0.040 0.000 2.184 443 G HA2 -0.392 nan 3.960 nan 0.000 0.264 443 G HA3 -0.392 nan 3.960 nan 0.000 0.264 443 G C -0.728 174.192 174.900 0.033 0.000 0.975 443 G CA -0.003 45.117 45.100 0.032 0.000 0.642 443 G HN 0.298 8.613 8.290 0.042 0.000 0.536 444 M N 1.122 120.749 119.600 0.045 0.000 2.404 444 M HA 0.233 nan 4.480 nan 0.000 0.338 444 M C -0.676 175.626 176.300 0.003 0.000 1.150 444 M CA -0.791 54.522 55.300 0.020 0.000 1.016 444 M CB 2.471 35.080 32.600 0.015 0.000 1.672 444 M HN -0.426 7.837 8.290 0.065 0.066 0.448 445 T N 0.044 114.590 114.554 -0.014 0.000 2.847 445 T HA 0.281 nan 4.350 nan 0.000 0.279 445 T C 0.694 175.363 174.700 -0.051 0.000 0.984 445 T CA -1.546 60.545 62.100 -0.014 0.000 0.988 445 T CB 1.049 69.911 68.868 -0.010 0.000 1.040 445 T HN 0.655 9.256 8.240 -0.016 -0.372 0.528 446 N N 1.369 120.048 118.700 -0.036 0.000 2.069 446 N HA -0.086 nan 4.740 nan 0.000 0.191 446 N C 0.538 175.999 175.510 -0.082 0.000 1.031 446 N CA 3.928 56.944 53.050 -0.057 0.000 0.852 446 N CB -2.492 35.989 38.487 -0.009 0.000 1.018 446 N HN 0.441 8.816 8.380 -0.009 0.000 0.423 447 P HA -0.119 nan 4.420 nan 0.000 0.219 447 P C 1.553 178.809 177.300 -0.073 0.000 1.150 447 P CA 2.715 65.780 63.100 -0.059 0.000 0.814 447 P CB -0.169 31.509 31.700 -0.037 0.000 0.787 448 E N -1.279 118.879 120.200 -0.070 0.000 2.150 448 E HA -0.285 nan 4.350 nan 0.000 0.193 448 E C 2.552 179.081 176.600 -0.118 0.000 0.985 448 E CA 3.070 59.429 56.400 -0.067 0.000 0.814 448 E CB -0.320 29.356 29.700 -0.040 0.000 0.752 448 E HN -0.618 7.707 8.360 -0.060 0.000 0.466 449 V N 1.113 120.904 119.914 -0.206 0.000 2.295 449 V HA -0.370 nan 4.120 nan 0.000 0.246 449 V C 1.840 177.776 176.094 -0.263 0.000 1.049 449 V CA 4.650 66.718 62.300 -0.386 0.000 1.024 449 V CB -0.836 30.617 31.823 -0.617 0.000 0.648 449 V HN -0.151 7.831 8.190 -0.182 0.099 0.447 450 I N -1.380 119.076 120.570 -0.189 0.000 2.163 450 I HA -0.671 nan 4.170 nan 0.000 0.243 450 I C 1.662 177.712 176.117 -0.111 0.000 1.085 450 I CA 4.319 65.535 61.300 -0.139 0.000 1.347 450 I CB -0.367 37.563 38.000 -0.115 0.000 1.044 450 I HN -0.338 7.765 8.210 -0.177 0.000 0.408 451 Q N -0.540 119.202 119.800 -0.098 0.000 2.020 451 Q HA -0.419 nan 4.340 nan 0.000 0.202 451 Q C 2.469 178.410 176.000 -0.099 0.000 0.982 451 Q CA 3.677 59.428 55.803 -0.086 0.000 0.838 451 Q CB -0.256 28.443 28.738 -0.065 0.000 0.899 451 Q HN -0.265 7.946 8.270 -0.098 0.000 0.423 452 N N -0.028 118.628 118.700 -0.073 0.000 2.166 452 N HA -0.304 nan 4.740 nan 0.000 0.186 452 N C 2.456 177.937 175.510 -0.049 0.000 1.019 452 N CA 3.100 56.126 53.050 -0.040 0.000 0.856 452 N CB 0.238 38.815 38.487 0.151 0.000 0.993 452 N HN -0.338 7.999 8.380 -0.071 0.000 0.426 453 L N -0.810 120.392 121.223 -0.035 0.000 2.083 453 L HA -0.383 nan 4.340 nan 0.000 0.209 453 L C 2.111 178.975 176.870 -0.010 0.000 1.083 453 L CA 3.407 58.258 54.840 0.018 0.000 0.752 453 L CB -0.281 41.795 42.059 0.028 0.000 0.899 453 L HN 0.105 8.291 8.230 -0.073 0.000 0.433 454 E N -1.721 118.442 120.200 -0.062 0.000 2.204 454 E HA -0.257 nan 4.350 nan 0.000 0.194 454 E C 1.821 178.367 176.600 -0.090 0.000 0.989 454 E CA 2.349 58.709 56.400 -0.066 0.000 0.824 454 E CB -0.426 29.229 29.700 -0.075 0.000 0.756 454 E HN -0.326 7.886 8.360 -0.078 0.101 0.477 455 R N -3.677 116.723 120.500 -0.166 0.000 2.276 455 R HA -0.042 nan 4.340 nan 0.000 0.203 455 R C 0.584 176.756 176.300 -0.214 0.000 1.017 455 R CA 0.258 56.200 56.100 -0.263 0.000 1.010 455 R CB 0.022 29.988 30.300 -0.557 0.000 0.900 455 R HN -0.524 7.509 8.270 -0.181 0.129 0.469 456 G N -2.477 106.265 108.800 -0.098 0.000 2.195 456 G HA2 -0.372 nan 3.960 nan 0.000 0.224 456 G HA3 -0.372 nan 3.960 nan 0.000 0.224 456 G C -0.273 174.716 174.900 0.149 0.000 0.990 456 G CA -0.201 44.915 45.100 0.027 0.000 0.639 456 G HN -0.402 7.663 8.290 -0.080 0.178 0.514 457 Y N -0.907 119.425 120.300 0.053 0.000 2.330 457 Y HA -0.080 nan 4.550 nan 0.000 0.341 457 Y C -0.173 175.766 175.900 0.064 0.000 1.278 457 Y CA -0.423 57.714 58.100 0.060 0.000 1.453 457 Y CB 0.492 38.981 38.460 0.048 0.000 1.342 457 Y HN -0.560 7.576 8.280 -0.131 0.065 0.590 458 R N -1.502 119.144 120.500 0.244 0.000 2.922 458 R HA 0.281 nan 4.340 nan 0.000 0.256 458 R C -0.893 175.464 176.300 0.094 0.000 1.138 458 R CA -2.448 53.706 56.100 0.089 0.000 0.995 458 R CB 2.582 32.938 30.300 0.094 0.000 1.226 458 R HN 0.002 8.424 8.270 0.253 0.000 0.481 459 M N 2.816 122.325 119.600 -0.151 0.000 2.260 459 M HA -0.166 nan 4.480 nan 0.000 0.348 459 M C -0.274 176.089 176.300 0.105 0.000 1.342 459 M CA 0.380 55.586 55.300 -0.156 0.000 1.040 459 M CB 0.737 32.936 32.600 -0.668 0.000 1.810 459 M HN 0.342 8.267 8.290 -0.609 0.000 0.453 460 V N 6.156 126.096 119.914 0.043 0.000 2.788 460 V HA -0.236 nan 4.120 nan 0.000 0.307 460 V C -0.181 175.878 176.094 -0.058 0.000 1.069 460 V CA 1.050 63.349 62.300 -0.002 0.000 1.173 460 V CB -0.348 31.448 31.823 -0.045 0.000 0.925 460 V HN 0.467 8.678 8.190 0.035 0.000 0.492 461 R N 5.510 125.828 120.500 -0.303 0.000 2.485 461 R HA -0.069 nan 4.340 nan 0.000 0.304 461 R C -1.737 174.405 176.300 -0.263 0.000 0.934 461 R CA -0.884 54.840 56.100 -0.627 0.000 1.102 461 R CB -0.476 29.362 30.300 -0.769 0.000 0.906 461 R HN 0.218 8.308 8.270 -0.300 0.000 0.407 462 P HA -0.062 nan 4.420 nan 0.000 0.269 462 P C -1.138 176.105 177.300 -0.094 0.000 1.215 462 P CA -0.252 62.800 63.100 -0.080 0.000 0.780 462 P CB 0.592 32.272 31.700 -0.034 0.000 0.898 463 D N 1.997 122.359 120.400 -0.063 0.000 2.443 463 D HA -0.147 nan 4.640 nan 0.000 0.239 463 D C -0.183 176.092 176.300 -0.041 0.000 1.136 463 D CA 1.533 55.500 54.000 -0.055 0.000 0.879 463 D CB -0.002 40.778 40.800 -0.033 0.000 1.195 463 D HN 0.012 8.352 8.370 -0.049 0.000 0.443 464 N N -2.464 116.208 118.700 -0.045 0.000 2.693 464 N HA -0.386 nan 4.740 nan 0.000 0.249 464 N C -1.541 173.947 175.510 -0.037 0.000 1.119 464 N CA 0.604 53.634 53.050 -0.033 0.000 0.717 464 N CB -1.444 37.040 38.487 -0.005 0.000 1.071 464 N HN 0.342 8.689 8.380 -0.054 0.000 0.555 465 C N 0.523 119.786 119.300 -0.061 0.000 2.285 465 C HA 0.381 nan 4.460 nan 0.000 0.335 465 C C -1.841 173.108 174.990 -0.068 0.000 1.267 465 C CA -2.600 56.386 59.018 -0.054 0.000 1.762 465 C CB 0.639 28.350 27.740 -0.047 0.000 2.365 465 C HN -0.490 7.660 8.230 -0.083 0.030 0.527 466 P HA 0.006 nan 4.420 nan 0.000 0.262 466 P C 0.043 177.289 177.300 -0.091 0.000 1.182 466 P CA -0.081 62.958 63.100 -0.102 0.000 0.761 466 P CB 0.719 32.329 31.700 -0.150 0.000 0.795 467 E N 5.434 125.582 120.200 -0.087 0.000 2.160 467 E HA -0.357 nan 4.350 nan 0.000 0.195 467 E C 2.214 178.793 176.600 -0.035 0.000 0.991 467 E CA 3.338 59.719 56.400 -0.030 0.000 0.810 467 E CB -0.400 29.279 29.700 -0.034 0.000 0.742 467 E HN 0.540 8.842 8.360 -0.097 0.000 0.466 468 E N -1.900 118.193 120.200 -0.178 0.000 2.077 468 E HA -0.319 nan 4.350 nan 0.000 0.193 468 E C 2.300 178.788 176.600 -0.187 0.000 0.989 468 E CA 2.787 59.011 56.400 -0.293 0.000 0.800 468 E CB -0.609 28.651 29.700 -0.734 0.000 0.746 468 E HN 0.422 8.631 8.360 -0.215 0.022 0.452 469 L N -0.391 120.715 121.223 -0.195 0.000 2.056 469 L HA -0.296 nan 4.340 nan 0.000 0.207 469 L C 1.295 178.174 176.870 0.015 0.000 1.078 469 L CA 2.610 57.464 54.840 0.022 0.000 0.749 469 L CB -0.322 41.738 42.059 0.001 0.000 0.901 469 L HN -0.651 7.415 8.230 -0.273 0.000 0.433 470 Y N -0.319 119.912 120.300 -0.116 0.000 2.165 470 Y HA -0.553 nan 4.550 nan 0.000 0.286 470 Y C 1.765 177.576 175.900 -0.148 0.000 1.155 470 Y CA 4.024 62.044 58.100 -0.133 0.000 1.164 470 Y CB -0.162 38.245 38.460 -0.088 0.000 0.978 470 Y HN -0.114 8.231 8.280 0.109 0.000 0.513 471 Q N -2.586 117.165 119.800 -0.081 0.000 2.167 471 Q HA -0.360 nan 4.340 nan 0.000 0.202 471 Q C 2.637 178.534 176.000 -0.172 0.000 0.970 471 Q CA 2.486 58.202 55.803 -0.145 0.000 0.855 471 Q CB -0.617 28.116 28.738 -0.009 0.000 0.911 471 Q HN -0.079 8.220 8.270 0.050 0.000 0.438 472 L N 0.663 121.835 121.223 -0.085 0.000 2.141 472 L HA -0.259 nan 4.340 nan 0.000 0.209 472 L C 1.713 178.389 176.870 -0.323 0.000 1.094 472 L CA 2.541 57.335 54.840 -0.077 0.000 0.763 472 L CB -0.280 41.830 42.059 0.086 0.000 0.908 472 L HN -0.419 7.694 8.230 -0.010 0.111 0.437 473 M N -1.287 117.994 119.600 -0.531 0.000 2.086 473 M HA -0.500 nan 4.480 nan 0.000 0.261 473 M C 2.322 177.735 176.300 -1.478 0.000 1.067 473 M CA 3.998 58.661 55.300 -1.062 0.000 1.116 473 M CB -0.225 31.702 32.600 -1.121 0.000 1.348 473 M HN -0.029 7.899 8.290 -0.410 0.116 0.407 474 R N -2.375 117.523 120.500 -1.004 0.000 2.105 474 R HA -0.269 nan 4.340 nan 0.000 0.239 474 R C 3.123 179.198 176.300 -0.375 0.000 1.135 474 R CA 2.303 58.053 56.100 -0.583 0.000 0.967 474 R CB -0.947 29.129 30.300 -0.374 0.000 0.861 474 R HN -0.089 7.586 8.270 -0.868 0.074 0.442 475 L N -0.993 120.031 121.223 -0.331 0.000 2.083 475 L HA -0.233 nan 4.340 nan 0.000 0.209 475 L C 1.882 178.636 176.870 -0.194 0.000 1.083 475 L CA 2.841 57.572 54.840 -0.182 0.000 0.752 475 L CB -0.630 41.370 42.059 -0.098 0.000 0.899 475 L HN -0.474 7.428 8.230 -0.358 0.114 0.433 476 C N -4.007 115.078 119.300 -0.358 0.000 2.437 476 C HA -0.124 nan 4.460 nan 0.000 0.283 476 C C 0.489 175.388 174.990 -0.152 0.000 1.424 476 C CA 0.489 59.340 59.018 -0.278 0.000 1.782 476 C CB -1.428 26.067 27.740 -0.407 0.000 1.833 476 C HN -0.564 7.354 8.230 -0.509 0.006 0.532 477 W N -1.777 119.313 121.300 -0.350 0.000 3.151 477 W HA 0.195 nan 4.660 nan 0.000 0.424 477 W C -1.048 175.400 176.519 -0.117 0.000 1.012 477 W CA -3.314 53.657 57.345 -0.623 0.000 2.018 477 W CB -1.769 27.151 29.460 -0.900 0.000 1.087 477 W HN -0.481 7.259 8.180 -0.412 0.193 0.740 478 K N 1.108 121.638 120.400 0.216 0.000 2.350 478 K HA -0.077 nan 4.320 nan 0.000 0.279 478 K C 1.094 177.878 176.600 0.307 0.000 1.027 478 K CA 0.796 57.204 56.287 0.202 0.000 0.969 478 K CB 0.451 33.015 32.500 0.107 0.000 0.954 478 K HN -0.940 7.320 8.250 0.143 0.076 0.474 479 E N 3.554 123.900 120.200 0.242 0.000 2.033 479 E HA -0.374 nan 4.350 nan 0.000 0.199 479 E C 0.762 177.450 176.600 0.146 0.000 1.011 479 E CA 3.390 59.916 56.400 0.211 0.000 0.815 479 E CB 0.127 29.907 29.700 0.133 0.000 0.755 479 E HN 0.507 8.981 8.360 0.191 0.000 0.451 480 R N -0.951 119.612 120.500 0.104 0.000 2.296 480 R HA 0.153 nan 4.340 nan 0.000 0.323 480 R C -1.008 175.337 176.300 0.075 0.000 1.067 480 R CA -1.688 54.452 56.100 0.067 0.000 0.946 480 R CB -0.616 29.710 30.300 0.043 0.000 0.991 480 R HN 0.026 8.354 8.270 0.098 0.000 0.448 481 P HA -0.317 nan 4.420 nan 0.000 0.216 481 P C 0.967 178.294 177.300 0.044 0.000 1.154 481 P CA 2.811 65.952 63.100 0.067 0.000 0.865 481 P CB -0.128 31.594 31.700 0.037 0.000 0.789 482 E N -4.988 115.226 120.200 0.023 0.000 2.409 482 E HA -0.263 nan 4.350 nan 0.000 0.198 482 E C 0.693 177.289 176.600 -0.007 0.000 1.024 482 E CA 2.267 58.669 56.400 0.004 0.000 0.861 482 E CB -1.575 28.124 29.700 -0.002 0.000 0.788 482 E HN 0.402 8.761 8.360 0.023 0.014 0.521 483 D N -0.289 120.115 120.400 0.006 0.000 2.347 483 D HA 0.091 nan 4.640 nan 0.000 0.213 483 D C -0.492 175.794 176.300 -0.023 0.000 0.985 483 D CA 0.889 54.884 54.000 -0.009 0.000 0.879 483 D CB 0.452 41.261 40.800 0.014 0.000 0.919 483 D HN -0.017 8.193 8.370 0.026 0.175 0.526 484 R N -0.329 120.169 120.500 -0.004 0.000 2.539 484 R HA 0.177 nan 4.340 nan 0.000 0.275 484 R C -1.556 174.688 176.300 -0.092 0.000 1.077 484 R CA -1.300 54.783 56.100 -0.027 0.000 1.097 484 R CB -0.287 30.028 30.300 0.025 0.000 1.018 484 R HN -0.570 7.550 8.270 0.020 0.162 0.483 485 P HA 0.045 nan 4.420 nan 0.000 0.275 485 P C -1.043 176.158 177.300 -0.166 0.000 1.266 485 P CA -0.379 62.620 63.100 -0.168 0.000 0.793 485 P CB 0.365 31.998 31.700 -0.112 0.000 1.074 486 T N -7.138 107.352 114.554 -0.107 0.000 2.874 486 T HA 0.254 nan 4.350 nan 0.000 0.281 486 T C 0.909 175.559 174.700 -0.084 0.000 0.994 486 T CA -0.981 61.076 62.100 -0.073 0.000 1.015 486 T CB 1.290 70.167 68.868 0.014 0.000 1.028 486 T HN -0.296 7.884 8.240 -0.101 0.000 0.523 487 F N 0.638 120.568 119.950 -0.034 0.000 2.325 487 F HA -0.211 nan 4.527 nan 0.000 0.299 487 F C 1.474 177.223 175.800 -0.085 0.000 1.090 487 F CA 3.763 61.693 58.000 -0.118 0.000 1.392 487 F CB 0.007 38.902 39.000 -0.175 0.000 1.053 487 F HN 0.464 9.399 8.300 0.155 -0.543 0.521 488 D N -0.046 120.441 120.400 0.145 0.000 2.178 488 D HA -0.331 nan 4.640 nan 0.000 0.202 488 D C 1.761 178.105 176.300 0.073 0.000 0.974 488 D CA 3.130 57.181 54.000 0.086 0.000 0.841 488 D CB -0.013 40.835 40.800 0.080 0.000 0.953 488 D HN -0.493 8.101 8.370 0.152 -0.133 0.478 489 Y N 0.481 120.763 120.300 -0.029 0.000 2.220 489 Y HA -0.300 nan 4.550 nan 0.000 0.291 489 Y C 1.300 177.157 175.900 -0.071 0.000 1.129 489 Y CA 3.634 61.702 58.100 -0.053 0.000 1.161 489 Y CB 0.293 38.715 38.460 -0.063 0.000 0.997 489 Y HN -0.726 7.663 8.280 0.202 0.012 0.522 490 L N -1.297 119.932 121.223 0.009 0.000 1.989 490 L HA -0.561 nan 4.340 nan 0.000 0.211 490 L C 1.923 178.724 176.870 -0.114 0.000 1.071 490 L CA 3.552 58.354 54.840 -0.063 0.000 0.749 490 L CB -0.436 41.621 42.059 -0.002 0.000 0.890 490 L HN -0.260 7.968 8.230 0.109 0.067 0.431 491 R N -1.545 118.918 120.500 -0.061 0.000 2.083 491 R HA -0.447 nan 4.340 nan 0.000 0.237 491 R C 2.340 178.562 176.300 -0.129 0.000 1.137 491 R CA 3.520 59.583 56.100 -0.061 0.000 0.951 491 R CB -0.281 29.999 30.300 -0.034 0.000 0.851 491 R HN 0.307 8.454 8.270 -0.019 0.111 0.434 492 S N -0.998 114.600 115.700 -0.170 0.000 2.382 492 S HA -0.201 nan 4.470 nan 0.000 0.228 492 S C 2.386 176.795 174.600 -0.319 0.000 1.027 492 S CA 3.642 61.724 58.200 -0.196 0.000 0.991 492 S CB -0.097 63.003 63.200 -0.168 0.000 0.823 492 S HN -0.233 7.805 8.310 -0.151 0.181 0.469 493 V N 2.123 121.723 119.914 -0.523 0.000 2.427 493 V HA -0.326 nan 4.120 nan 0.000 0.248 493 V C 2.111 177.706 176.094 -0.833 0.000 1.051 493 V CA 4.191 66.061 62.300 -0.717 0.000 1.048 493 V CB -0.628 30.677 31.823 -0.864 0.000 0.666 493 V HN 0.070 7.915 8.190 -0.575 0.000 0.456 494 L N -1.471 119.448 121.223 -0.506 0.000 2.093 494 L HA -0.478 nan 4.340 nan 0.000 0.208 494 L C 2.155 178.979 176.870 -0.077 0.000 1.085 494 L CA 3.659 58.337 54.840 -0.270 0.000 0.755 494 L CB -0.541 41.487 42.059 -0.052 0.000 0.904 494 L HN -0.072 7.930 8.230 -0.380 0.000 0.435 495 E N -0.439 119.718 120.200 -0.071 0.000 2.106 495 E HA -0.411 nan 4.350 nan 0.000 0.192 495 E C 2.434 179.111 176.600 0.128 0.000 0.984 495 E CA 3.450 59.901 56.400 0.084 0.000 0.806 495 E CB -0.416 29.308 29.700 0.040 0.000 0.750 495 E HN -0.093 8.184 8.360 -0.138 0.000 0.458 496 D N -0.133 120.243 120.400 -0.040 0.000 2.178 496 D HA -0.180 nan 4.640 nan 0.000 0.202 496 D C 2.561 178.954 176.300 0.155 0.000 0.974 496 D CA 3.215 57.214 54.000 -0.000 0.000 0.841 496 D CB -0.540 40.206 40.800 -0.090 0.000 0.953 496 D HN -0.430 7.752 8.370 -0.169 0.086 0.478 497 F N -0.791 119.192 119.950 0.054 0.000 2.259 497 F HA -0.226 nan 4.527 nan 0.000 0.298 497 F C 1.882 177.734 175.800 0.086 0.000 1.088 497 F CA 0.686 58.715 58.000 0.050 0.000 1.358 497 F CB -0.666 38.359 39.000 0.042 0.000 1.040 497 F HN -0.202 7.909 8.300 -0.155 0.095 0.505 498 F N 0.602 120.650 119.950 0.162 0.000 2.075 498 F HA -0.380 nan 4.527 nan 0.000 0.297 498 F C 2.515 178.355 175.800 0.067 0.000 1.113 498 F CA 3.766 61.821 58.000 0.092 0.000 1.218 498 F CB -0.043 38.989 39.000 0.054 0.000 0.984 498 F HN -0.027 8.403 8.300 0.402 0.110 0.472 499 T N 2.920 117.351 114.554 -0.206 0.000 2.759 499 T HA -0.350 nan 4.350 nan 0.000 0.269 499 T C 1.195 175.788 174.700 -0.179 0.000 1.042 499 T CA 3.794 65.715 62.100 -0.298 0.000 1.140 499 T CB -0.634 68.189 68.868 -0.075 0.000 0.864 499 T HN -0.036 8.270 8.240 0.111 0.000 0.455 500 A N 0.350 123.140 122.820 -0.049 0.000 2.206 500 A HA -0.009 nan 4.320 nan 0.000 0.211 500 A C -0.246 177.312 177.584 -0.044 0.000 1.158 500 A CA 0.936 52.961 52.037 -0.020 0.000 0.761 500 A CB 0.306 19.336 19.000 0.050 0.000 0.801 500 A HN -0.218 7.850 8.150 0.027 0.097 0.473 501 T N 0.000 114.512 114.554 -0.070 0.000 3.816 501 T HA 0.000 nan 4.350 nan 0.000 0.228 501 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 501 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 501 T HN 0.000 7.993 8.240 -0.104 0.184 0.658