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 3jwj_1_A DATA FIRST_RESID 263 DATA SEQUENCE SLNQQRMNGV VAALKQSNAR RVIDLGCGQG NLLKILLKDS FFEQITGVDV DATA SEQUENCE SYRSLEIAQE RLDRLRLPRN QWERLQLIQG ALTYQDKRFH GYDAATVIEV DATA SEQUENCE IEHLDLSRLG AFERVLFEFA QPKIVIVTTP NIEYNVKFAX XXXXXXXXXX DATA SEQUENCE HRFEWTRSQF QNWANKITER FAYNVQFQPI GEADPEVGSP TQMAVFIHR 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 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S C 0.000 174.577 174.600 -0.038 0.000 1.055 263 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 263 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 264 L N 1.378 122.575 121.223 -0.044 0.000 2.068 264 L HA 0.017 4.369 4.340 0.020 0.000 0.204 264 L C 2.617 179.453 176.870 -0.058 0.000 1.076 264 L CA 1.628 56.430 54.840 -0.063 0.000 0.753 264 L CB -0.737 41.275 42.059 -0.078 0.000 0.910 264 L HN 0.969 nan 8.230 nan 0.000 0.439 265 N N 0.149 118.821 118.700 -0.046 0.000 2.036 265 N HA -0.332 4.420 4.740 0.020 0.000 0.195 265 N C 1.836 177.321 175.510 -0.041 0.000 1.037 265 N CA 2.148 55.172 53.050 -0.044 0.000 0.855 265 N CB -0.075 38.392 38.487 -0.033 0.000 1.033 265 N HN 0.323 nan 8.380 nan 0.000 0.423 266 Q N 1.114 120.893 119.800 -0.035 0.000 2.061 266 Q HA -0.138 4.214 4.340 0.020 0.000 0.204 266 Q C 2.122 178.101 176.000 -0.034 0.000 0.984 266 Q CA 1.796 57.580 55.803 -0.032 0.000 0.846 266 Q CB -0.540 28.182 28.738 -0.026 0.000 0.902 266 Q HN 0.490 nan 8.270 nan 0.000 0.421 267 Q N -0.657 119.120 119.800 -0.039 0.000 2.170 267 Q HA -0.185 4.167 4.340 0.020 0.000 0.203 267 Q C 2.061 178.036 176.000 -0.042 0.000 0.976 267 Q CA 1.464 57.242 55.803 -0.041 0.000 0.858 267 Q CB -0.051 28.657 28.738 -0.050 0.000 0.907 267 Q HN 0.317 nan 8.270 nan 0.000 0.433 268 R N -0.701 119.769 120.500 -0.049 0.000 2.073 268 R HA -0.090 4.262 4.340 0.020 0.000 0.229 268 R C 2.040 178.317 176.300 -0.039 0.000 1.120 268 R CA 1.251 57.322 56.100 -0.049 0.000 0.967 268 R CB 0.059 30.322 30.300 -0.061 0.000 0.862 268 R HN 0.246 nan 8.270 nan 0.000 0.436 269 M N 0.948 120.524 119.600 -0.039 0.000 2.117 269 M HA -0.121 4.371 4.480 0.020 0.000 0.262 269 M C 1.564 177.847 176.300 -0.028 0.000 1.065 269 M CA 1.466 56.743 55.300 -0.038 0.000 1.114 269 M CB -1.096 31.481 32.600 -0.039 0.000 1.361 269 M HN 0.150 nan 8.290 nan 0.000 0.408 270 N N 0.599 119.285 118.700 -0.024 0.000 2.142 270 N HA -0.079 4.673 4.740 0.020 0.000 0.186 270 N C 1.886 177.388 175.510 -0.014 0.000 1.023 270 N CA 1.697 54.736 53.050 -0.018 0.000 0.852 270 N CB -0.938 37.537 38.487 -0.020 0.000 0.998 270 N HN 0.449 nan 8.380 nan 0.000 0.424 271 G N 1.006 109.796 108.800 -0.016 0.000 2.421 271 G HA2 -0.185 3.787 3.960 0.020 0.000 0.216 271 G HA3 -0.185 3.787 3.960 0.020 0.000 0.216 271 G C 1.736 176.638 174.900 0.003 0.000 1.171 271 G CA 0.822 45.918 45.100 -0.008 0.000 0.775 271 G HN 0.191 nan 8.290 nan 0.000 0.543 272 V N 0.520 120.433 119.914 -0.001 0.000 2.295 272 V HA -0.184 3.948 4.120 0.020 0.000 0.246 272 V C 3.076 179.183 176.094 0.022 0.000 1.049 272 V CA 1.654 63.959 62.300 0.009 0.000 1.024 272 V CB -0.417 31.399 31.823 -0.012 0.000 0.648 272 V HN 0.251 nan 8.190 nan 0.000 0.447 273 V N 0.206 120.128 119.914 0.014 0.000 2.490 273 V HA -0.236 3.896 4.120 0.020 0.000 0.250 273 V C 2.613 178.739 176.094 0.054 0.000 1.061 273 V CA 1.886 64.224 62.300 0.062 0.000 1.064 273 V CB -1.108 30.749 31.823 0.056 0.000 0.670 273 V HN 0.563 nan 8.190 nan 0.000 0.461 274 A N 0.059 122.884 122.820 0.008 0.000 1.897 274 A HA -0.007 4.325 4.320 0.020 0.000 0.215 274 A C 2.413 179.991 177.584 -0.010 0.000 1.181 274 A CA 1.729 53.752 52.037 -0.023 0.000 0.620 274 A CB -0.691 18.297 19.000 -0.020 0.000 0.821 274 A HN 0.546 nan 8.150 nan 0.000 0.443 275 A N -0.460 122.372 122.820 0.020 0.000 2.019 275 A HA 0.029 4.361 4.320 0.020 0.000 0.219 275 A C 2.124 179.747 177.584 0.065 0.000 1.164 275 A CA 1.359 53.419 52.037 0.038 0.000 0.644 275 A CB -0.487 18.541 19.000 0.048 0.000 0.805 275 A HN 0.466 nan 8.150 nan 0.000 0.449 276 L N -1.030 120.250 121.223 0.095 0.000 2.072 276 L HA -0.119 4.233 4.340 0.020 0.000 0.205 276 L C 2.519 179.469 176.870 0.133 0.000 1.079 276 L CA 1.403 56.349 54.840 0.176 0.000 0.752 276 L CB -0.292 41.951 42.059 0.306 0.000 0.906 276 L HN 0.300 nan 8.230 nan 0.000 0.436 277 K N -0.447 119.921 120.400 -0.053 0.000 2.155 277 K HA -0.193 4.139 4.320 0.020 0.000 0.203 277 K C 2.093 178.636 176.600 -0.096 0.000 1.052 277 K CA 0.941 57.033 56.287 -0.325 0.000 0.948 277 K CB -0.047 32.038 32.500 -0.692 0.000 0.728 277 K HN 0.265 nan 8.250 nan 0.000 0.448 278 Q N 0.314 120.089 119.800 -0.042 0.000 2.291 278 Q HA -0.044 4.308 4.340 0.020 0.000 0.205 278 Q C 1.050 177.076 176.000 0.043 0.000 0.970 278 Q CA 1.017 56.819 55.803 -0.002 0.000 0.876 278 Q CB 0.269 29.007 28.738 -0.000 0.000 0.935 278 Q HN 0.108 nan 8.270 nan 0.000 0.455 279 S N 0.723 116.466 115.700 0.072 0.000 2.575 279 S HA 0.026 4.508 4.470 0.020 0.000 0.215 279 S C 0.273 174.950 174.600 0.129 0.000 0.966 279 S CA 0.237 58.496 58.200 0.098 0.000 0.911 279 S CB 0.031 63.298 63.200 0.113 0.000 0.780 279 S HN 0.556 nan 8.310 nan 0.000 0.514 280 N N 1.396 120.198 118.700 0.170 0.000 2.721 280 N HA -0.214 4.538 4.740 0.020 0.000 0.249 280 N C -0.285 175.353 175.510 0.213 0.000 1.072 280 N CA 0.690 53.880 53.050 0.234 0.000 0.710 280 N CB -1.206 37.360 38.487 0.131 0.000 0.993 280 N HN 0.457 nan 8.380 nan 0.000 0.547 281 A N 0.478 123.461 122.820 0.271 0.000 2.415 281 A HA 0.394 4.726 4.320 0.020 0.000 0.309 281 A C 1.322 179.114 177.584 0.345 0.000 1.356 281 A CA -0.478 51.716 52.037 0.261 0.000 0.998 281 A CB 0.401 19.556 19.000 0.259 0.000 1.145 281 A HN 0.344 nan 8.150 nan 0.000 0.545 282 R N 1.823 122.431 120.500 0.181 0.000 2.112 282 R HA 0.044 4.396 4.340 0.020 0.000 0.216 282 R C 0.033 176.488 176.300 0.259 0.000 1.080 282 R CA 0.713 56.873 56.100 0.101 0.000 0.996 282 R CB -0.010 30.209 30.300 -0.135 0.000 0.902 282 R HN 0.673 nan 8.270 nan 0.000 0.449 283 R N 1.723 122.359 120.500 0.226 0.000 2.205 283 R HA 0.334 4.686 4.340 0.020 0.000 0.342 283 R C -0.743 175.798 176.300 0.401 0.000 1.058 283 R CA -0.220 56.059 56.100 0.297 0.000 0.904 283 R CB 1.455 31.866 30.300 0.186 0.000 1.089 283 R HN -0.171 nan 8.270 nan 0.000 0.471 284 V N 4.988 125.094 119.914 0.321 0.000 2.555 284 V HA 0.471 4.603 4.120 0.020 0.000 0.302 284 V C -0.123 175.873 176.094 -0.164 0.000 1.038 284 V CA -0.912 61.454 62.300 0.110 0.000 0.887 284 V CB 2.135 33.977 31.823 0.032 0.000 0.991 284 V HN 0.683 nan 8.190 nan 0.000 0.434 285 I N 2.874 123.206 120.570 -0.397 0.000 2.439 285 I HA 0.502 4.684 4.170 0.020 0.000 0.285 285 I C -1.179 174.737 176.117 -0.336 0.000 1.021 285 I CA -0.333 60.608 61.300 -0.599 0.000 1.091 285 I CB 1.557 38.879 38.000 -1.130 0.000 1.242 285 I HN 0.690 nan 8.210 nan 0.000 0.439 286 D N 8.227 128.480 120.400 -0.245 0.000 2.359 286 D HA 0.321 4.973 4.640 0.020 0.000 0.230 286 D C -0.709 175.489 176.300 -0.170 0.000 1.118 286 D CA -0.085 53.812 54.000 -0.172 0.000 0.844 286 D CB 0.923 41.642 40.800 -0.134 0.000 1.059 286 D HN 0.439 nan 8.370 nan 0.000 0.493 287 L N 3.628 124.757 121.223 -0.157 0.000 2.281 287 L HA 0.462 4.814 4.340 0.020 0.000 0.285 287 L C 1.342 178.152 176.870 -0.100 0.000 1.074 287 L CA -0.590 54.167 54.840 -0.138 0.000 0.817 287 L CB 1.155 43.168 42.059 -0.077 0.000 1.168 287 L HN 0.748 nan 8.230 nan 0.000 0.434 288 G N 2.106 110.842 108.800 -0.106 0.000 2.291 288 G HA2 -0.263 3.709 3.960 0.020 0.000 0.271 288 G HA3 -0.263 3.709 3.960 0.020 0.000 0.271 288 G C 0.750 175.596 174.900 -0.090 0.000 1.099 288 G CA 0.053 45.087 45.100 -0.109 0.000 0.919 288 G HN 0.982 nan 8.290 nan 0.000 0.496 289 C N -0.625 118.627 119.300 -0.080 0.000 2.449 289 C HA 0.467 4.939 4.460 0.020 0.000 0.283 289 C C 2.701 177.652 174.990 -0.065 0.000 1.453 289 C CA 0.737 59.711 59.018 -0.073 0.000 1.779 289 C CB -1.376 26.324 27.740 -0.068 0.000 1.779 289 C HN 2.473 nan 8.230 nan 0.000 0.546 290 G N 0.986 109.745 108.800 -0.068 0.000 2.651 290 G HA2 -0.362 3.610 3.960 0.020 0.000 0.315 290 G HA3 -0.362 3.610 3.960 0.020 0.000 0.315 290 G C 0.462 175.324 174.900 -0.063 0.000 1.258 290 G CA 0.881 45.939 45.100 -0.070 0.000 1.002 290 G HN 0.648 nan 8.290 nan 0.000 0.551 291 Q N 1.727 121.492 119.800 -0.059 0.000 2.322 291 Q HA 0.389 4.741 4.340 0.020 0.000 0.203 291 Q C 1.627 177.604 176.000 -0.039 0.000 0.923 291 Q CA 0.753 56.525 55.803 -0.051 0.000 0.949 291 Q CB 0.309 29.018 28.738 -0.049 0.000 1.039 291 Q HN 2.063 nan 8.270 nan 0.000 0.496 292 G N 1.380 110.155 108.800 -0.041 0.000 2.160 292 G HA2 -0.259 3.713 3.960 0.020 0.000 0.244 292 G HA3 -0.259 3.713 3.960 0.020 0.000 0.244 292 G C 0.565 175.443 174.900 -0.038 0.000 1.022 292 G CA 0.267 45.345 45.100 -0.036 0.000 0.741 292 G HN 0.309 nan 8.290 nan 0.000 0.508 293 N N -0.382 118.293 118.700 -0.043 0.000 2.084 293 N HA -0.075 4.677 4.740 0.020 0.000 0.190 293 N C 2.240 177.717 175.510 -0.054 0.000 1.030 293 N CA 1.573 54.597 53.050 -0.042 0.000 0.849 293 N CB -0.162 38.300 38.487 -0.041 0.000 1.012 293 N HN 0.556 nan 8.380 nan 0.000 0.423 294 L N 1.430 122.612 121.223 -0.067 0.000 2.109 294 L HA 0.063 4.415 4.340 0.020 0.000 0.207 294 L C 2.065 178.868 176.870 -0.112 0.000 1.086 294 L CA 1.015 55.800 54.840 -0.092 0.000 0.760 294 L CB -0.479 41.521 42.059 -0.099 0.000 0.910 294 L HN 0.079 nan 8.230 nan 0.000 0.437 295 L N -0.319 120.849 121.223 -0.091 0.000 2.083 295 L HA -0.249 4.103 4.340 0.020 0.000 0.209 295 L C 2.624 179.450 176.870 -0.073 0.000 1.083 295 L CA 1.762 56.551 54.840 -0.085 0.000 0.752 295 L CB -0.753 41.277 42.059 -0.048 0.000 0.899 295 L HN 0.363 nan 8.230 nan 0.000 0.433 296 K N 1.163 121.530 120.400 -0.054 0.000 2.002 296 K HA -0.185 4.147 4.320 0.020 0.000 0.209 296 K C 2.108 178.673 176.600 -0.058 0.000 1.048 296 K CA 1.528 57.789 56.287 -0.044 0.000 0.930 296 K CB -0.126 32.358 32.500 -0.027 0.000 0.714 296 K HN 0.189 nan 8.250 nan 0.000 0.438 297 I N 1.319 121.851 120.570 -0.063 0.000 2.264 297 I HA -0.290 3.892 4.170 0.020 0.000 0.248 297 I C 2.182 178.257 176.117 -0.069 0.000 1.111 297 I CA 1.106 62.372 61.300 -0.055 0.000 1.382 297 I CB -0.186 37.779 38.000 -0.059 0.000 1.060 297 I HN 0.221 nan 8.210 nan 0.000 0.418 298 L N -0.101 121.025 121.223 -0.161 0.000 2.217 298 L HA -0.143 4.209 4.340 0.020 0.000 0.211 298 L C 2.386 179.220 176.870 -0.060 0.000 1.107 298 L CA 0.827 55.495 54.840 -0.287 0.000 0.783 298 L CB -0.237 41.511 42.059 -0.517 0.000 0.919 298 L HN 0.314 nan 8.230 nan 0.000 0.442 299 L N -0.449 120.738 121.223 -0.059 0.000 2.341 299 L HA -0.106 4.246 4.340 0.020 0.000 0.214 299 L C 2.107 178.930 176.870 -0.078 0.000 1.115 299 L CA 0.926 55.731 54.840 -0.058 0.000 0.820 299 L CB -0.010 41.983 42.059 -0.110 0.000 0.944 299 L HN 0.223 nan 8.230 nan 0.000 0.452 300 K N -0.974 119.396 120.400 -0.051 0.000 2.418 300 K HA -0.039 4.293 4.320 0.020 0.000 0.195 300 K C 0.135 176.747 176.600 0.020 0.000 1.035 300 K CA 0.151 56.406 56.287 -0.052 0.000 1.003 300 K CB 0.200 32.676 32.500 -0.040 0.000 0.793 300 K HN 0.034 nan 8.250 nan 0.000 0.494 301 D N 0.426 120.897 120.400 0.118 0.000 2.454 301 D HA 0.027 4.679 4.640 0.020 0.000 0.225 301 D C 0.704 177.135 176.300 0.219 0.000 1.081 301 D CA -0.132 53.988 54.000 0.199 0.000 0.864 301 D CB 1.274 42.284 40.800 0.350 0.000 1.040 301 D HN 0.037 nan 8.370 nan 0.000 0.517 302 S N 3.119 118.880 115.700 0.102 0.000 2.462 302 S HA -0.241 4.241 4.470 0.020 0.000 0.243 302 S C 1.907 176.516 174.600 0.014 0.000 1.003 302 S CA 0.289 58.520 58.200 0.051 0.000 0.970 302 S CB -0.581 62.626 63.200 0.013 0.000 0.762 302 S HN 0.575 nan 8.310 nan 0.000 0.510 303 F N 2.085 121.949 119.950 -0.144 0.000 2.126 303 F HA 0.111 4.633 4.527 -0.009 0.000 0.299 303 F C 0.453 175.991 175.800 -0.437 0.000 1.096 303 F CA 0.549 58.340 58.000 -0.348 0.000 1.255 303 F CB -0.290 38.364 39.000 -0.577 0.000 0.997 303 F HN 0.114 nan 8.300 nan 0.000 0.479 304 F N 1.189 121.223 119.950 0.140 0.000 2.399 304 F HA 0.214 4.759 4.527 0.031 0.000 0.342 304 F C 1.333 177.120 175.800 -0.022 0.000 1.106 304 F CA -0.212 57.828 58.000 0.067 0.000 1.196 304 F CB 0.699 39.786 39.000 0.145 0.000 1.163 304 F HN -0.032 nan 8.300 nan 0.000 0.547 305 E N -0.204 120.068 120.200 0.119 0.000 2.413 305 E HA 0.063 4.425 4.350 0.020 0.000 0.203 305 E C -0.010 176.658 176.600 0.112 0.000 0.957 305 E CA 0.180 56.616 56.400 0.060 0.000 0.950 305 E CB 0.588 30.276 29.700 -0.020 0.000 0.957 305 E HN 0.306 nan 8.360 nan 0.000 0.497 306 Q N 0.770 120.677 119.800 0.179 0.000 2.271 306 Q HA 0.373 4.725 4.340 0.020 0.000 0.268 306 Q C -1.730 174.396 176.000 0.210 0.000 1.021 306 Q CA -0.540 55.383 55.803 0.200 0.000 0.802 306 Q CB 1.954 30.837 28.738 0.242 0.000 1.282 306 Q HN 0.055 nan 8.270 nan 0.000 0.431 307 I N 2.275 122.934 120.570 0.147 0.000 2.437 307 I HA 0.322 4.504 4.170 0.020 0.000 0.279 307 I C -0.303 175.846 176.117 0.052 0.000 1.028 307 I CA -0.022 61.313 61.300 0.060 0.000 1.142 307 I CB 2.053 40.064 38.000 0.018 0.000 1.266 307 I HN 0.279 nan 8.210 nan 0.000 0.461 308 T N 4.528 119.075 114.554 -0.012 0.000 2.770 308 T HA 0.690 5.052 4.350 0.020 0.000 0.283 308 T C 0.242 174.884 174.700 -0.096 0.000 0.988 308 T CA -0.770 61.310 62.100 -0.032 0.000 0.957 308 T CB 1.388 70.209 68.868 -0.078 0.000 0.930 308 T HN 0.670 nan 8.240 nan 0.000 0.443 309 G N 1.743 110.522 108.800 -0.035 0.000 2.372 309 G HA2 0.617 4.588 3.960 0.020 0.000 0.323 309 G HA3 0.617 4.588 3.960 0.020 0.000 0.323 309 G C -0.976 173.913 174.900 -0.019 0.000 1.152 309 G CA -0.506 44.565 45.100 -0.049 0.000 0.906 309 G HN 0.670 nan 8.290 nan 0.000 0.460 310 V N 1.744 121.630 119.914 -0.046 0.000 2.656 310 V HA 0.670 4.802 4.120 0.020 0.000 0.307 310 V C -0.773 175.314 176.094 -0.012 0.000 1.051 310 V CA -0.690 61.611 62.300 0.001 0.000 0.893 310 V CB 2.036 33.835 31.823 -0.040 0.000 0.999 310 V HN 0.883 nan 8.190 nan 0.000 0.426 311 D N 1.316 121.731 120.400 0.025 0.000 2.654 311 D HA 0.384 5.036 4.640 0.020 0.000 0.231 311 D C 0.101 176.419 176.300 0.030 0.000 1.239 311 D CA -0.488 53.512 54.000 0.001 0.000 0.790 311 D CB 2.700 43.484 40.800 -0.026 0.000 1.480 311 D HN 0.238 nan 8.370 nan 0.000 0.442 312 V N 1.618 121.539 119.914 0.011 0.000 2.719 312 V HA 0.099 4.231 4.120 0.020 0.000 0.252 312 V C 0.584 176.701 176.094 0.038 0.000 1.065 312 V CA 1.469 63.785 62.300 0.027 0.000 1.086 312 V CB 0.189 32.015 31.823 0.006 0.000 0.700 312 V HN 0.498 nan 8.190 nan 0.000 0.467 313 S N -0.667 115.042 115.700 0.014 0.000 2.430 313 S HA 0.198 4.680 4.470 0.020 0.000 0.289 313 S C 0.758 175.356 174.600 -0.005 0.000 1.143 313 S CA -0.296 57.917 58.200 0.021 0.000 1.067 313 S CB 0.652 63.826 63.200 -0.043 0.000 0.964 313 S HN 0.580 nan 8.310 nan 0.000 0.485 314 Y N 5.530 125.824 120.300 -0.011 0.000 2.274 314 Y HA 0.009 4.571 4.550 0.020 0.000 0.290 314 Y C 2.047 177.943 175.900 -0.006 0.000 1.145 314 Y CA 1.614 59.711 58.100 -0.005 0.000 1.203 314 Y CB -0.588 37.869 38.460 -0.006 0.000 0.984 314 Y HN 0.664 nan 8.280 nan 0.000 0.533 315 R N 1.070 120.717 120.500 -1.422 0.000 2.081 315 R HA -0.120 4.232 4.340 0.020 0.000 0.235 315 R C 2.205 178.232 176.300 -0.456 0.000 1.131 315 R CA 1.952 57.404 56.100 -1.080 0.000 0.960 315 R CB -1.068 28.853 30.300 -0.633 0.000 0.856 315 R HN 0.431 nan 8.270 nan 0.000 0.436 316 S N 0.166 115.691 115.700 -0.291 0.000 2.370 316 S HA -0.087 4.395 4.470 0.020 0.000 0.226 316 S C 1.547 176.065 174.600 -0.136 0.000 1.033 316 S CA 1.207 59.308 58.200 -0.165 0.000 1.011 316 S CB -0.259 62.872 63.200 -0.115 0.000 0.852 316 S HN 0.163 nan 8.310 nan 0.000 0.457 317 L N 1.549 122.692 121.223 -0.133 0.000 2.141 317 L HA 0.037 4.389 4.340 0.020 0.000 0.209 317 L C 2.342 179.169 176.870 -0.073 0.000 1.094 317 L CA 1.485 56.284 54.840 -0.067 0.000 0.763 317 L CB -0.907 41.143 42.059 -0.015 0.000 0.908 317 L HN 0.345 nan 8.230 nan 0.000 0.437 318 E N -0.060 120.050 120.200 -0.150 0.000 2.047 318 E HA -0.203 4.159 4.350 0.020 0.000 0.191 318 E C 2.308 178.860 176.600 -0.080 0.000 0.987 318 E CA 1.140 57.474 56.400 -0.110 0.000 0.799 318 E CB -0.059 29.522 29.700 -0.199 0.000 0.752 318 E HN 0.465 nan 8.360 nan 0.000 0.449 319 I N 0.821 121.327 120.570 -0.106 0.000 2.394 319 I HA -0.227 3.955 4.170 0.020 0.000 0.251 319 I C 2.485 178.579 176.117 -0.039 0.000 1.136 319 I CA 0.785 62.044 61.300 -0.068 0.000 1.425 319 I CB -0.289 37.664 38.000 -0.079 0.000 1.079 319 I HN 0.187 nan 8.210 nan 0.000 0.425 320 A N 0.136 122.933 122.820 -0.038 0.000 1.873 320 A HA -0.210 4.122 4.320 0.020 0.000 0.215 320 A C 2.316 179.909 177.584 0.016 0.000 1.186 320 A CA 1.201 53.230 52.037 -0.012 0.000 0.616 320 A CB -0.500 18.491 19.000 -0.015 0.000 0.823 320 A HN 0.311 nan 8.150 nan 0.000 0.442 321 Q N 0.003 119.813 119.800 0.016 0.000 2.077 321 Q HA -0.231 4.121 4.340 0.020 0.000 0.206 321 Q C 1.964 177.985 176.000 0.036 0.000 0.989 321 Q CA 2.081 57.905 55.803 0.036 0.000 0.853 321 Q CB -0.434 28.317 28.738 0.022 0.000 0.907 321 Q HN 0.814 nan 8.270 nan 0.000 0.418 322 E N 0.082 120.291 120.200 0.014 0.000 2.021 322 E HA -0.235 4.127 4.350 0.020 0.000 0.200 322 E C 1.998 178.618 176.600 0.032 0.000 1.015 322 E CA 1.646 58.054 56.400 0.013 0.000 0.824 322 E CB -0.289 29.410 29.700 -0.002 0.000 0.762 322 E HN 0.425 nan 8.360 nan 0.000 0.454 323 R N 0.786 121.303 120.500 0.029 0.000 2.148 323 R HA -0.064 4.288 4.340 0.020 0.000 0.227 323 R C 2.336 178.680 176.300 0.073 0.000 1.103 323 R CA 0.972 57.096 56.100 0.039 0.000 0.983 323 R CB -0.544 29.767 30.300 0.018 0.000 0.874 323 R HN 0.184 nan 8.270 nan 0.000 0.451 324 L N 1.272 122.552 121.223 0.095 0.000 2.217 324 L HA -0.085 4.267 4.340 0.020 0.000 0.211 324 L C 1.404 178.460 176.870 0.309 0.000 1.107 324 L CA 0.960 55.896 54.840 0.160 0.000 0.783 324 L CB -0.277 41.879 42.059 0.162 0.000 0.919 324 L HN 0.114 nan 8.230 nan 0.000 0.442 325 D N -0.058 120.476 120.400 0.223 0.000 2.312 325 D HA -0.092 4.560 4.640 0.020 0.000 0.211 325 D C 2.094 178.516 176.300 0.204 0.000 0.964 325 D CA 0.636 54.745 54.000 0.182 0.000 0.877 325 D CB 0.068 40.869 40.800 0.003 0.000 0.924 325 D HN 0.230 nan 8.370 nan 0.000 0.515 326 R N -0.182 120.418 120.500 0.165 0.000 2.280 326 R HA 0.077 4.429 4.340 0.020 0.000 0.207 326 R C 0.799 177.199 176.300 0.168 0.000 1.043 326 R CA 0.115 56.291 56.100 0.127 0.000 1.006 326 R CB 0.141 30.487 30.300 0.076 0.000 0.885 326 R HN 0.184 nan 8.270 nan 0.000 0.467 327 L N 1.094 122.466 121.223 0.249 0.000 2.466 327 L HA 0.185 4.537 4.340 0.020 0.000 0.257 327 L C 0.514 177.573 176.870 0.314 0.000 1.189 327 L CA -0.280 54.669 54.840 0.182 0.000 0.813 327 L CB 0.367 42.438 42.059 0.020 0.000 1.118 327 L HN -0.094 nan 8.230 nan 0.000 0.471 328 R N 2.618 123.214 120.500 0.159 0.000 2.473 328 R HA 0.586 4.938 4.340 0.020 0.000 0.303 328 R C -1.267 175.060 176.300 0.044 0.000 1.002 328 R CA -0.436 55.793 56.100 0.215 0.000 0.884 328 R CB 1.257 31.643 30.300 0.143 0.000 1.173 328 R HN 0.489 nan 8.270 nan 0.000 0.464 329 L N 3.613 124.834 121.223 -0.003 0.000 2.341 329 L HA 0.655 5.007 4.340 0.020 0.000 0.267 329 L C -1.765 175.091 176.870 -0.023 0.000 1.009 329 L CA -2.056 52.659 54.840 -0.208 0.000 0.819 329 L CB 1.941 43.566 42.059 -0.725 0.000 1.323 329 L HN 0.317 nan 8.230 nan 0.000 0.425 330 P HA 0.220 nan 4.420 nan 0.000 0.274 330 P C -0.111 177.218 177.300 0.047 0.000 1.237 330 P CA -0.526 62.587 63.100 0.023 0.000 0.793 330 P CB 1.006 32.707 31.700 0.001 0.000 0.977 331 R N 2.168 122.713 120.500 0.074 0.000 3.264 331 R HA -0.331 4.021 4.340 0.020 0.000 0.653 331 R C 1.032 177.407 176.300 0.125 0.000 0.242 331 R CA 2.310 58.462 56.100 0.087 0.000 1.929 331 R CB -2.240 28.091 30.300 0.053 0.000 0.727 331 R HN 0.561 nan 8.270 nan 0.000 0.640 332 N N 1.013 119.767 118.700 0.090 0.000 2.370 332 N HA -0.054 4.698 4.740 0.020 0.000 0.198 332 N C 0.634 176.201 175.510 0.094 0.000 1.156 332 N CA 0.570 53.684 53.050 0.107 0.000 0.839 332 N CB 0.211 38.742 38.487 0.073 0.000 0.989 332 N HN 0.480 nan 8.380 nan 0.000 0.468 333 Q N -0.404 119.416 119.800 0.034 0.000 2.437 333 Q HA -0.067 4.285 4.340 0.020 0.000 0.210 333 Q C 0.798 176.765 176.000 -0.056 0.000 0.972 333 Q CA 0.797 56.570 55.803 -0.049 0.000 0.903 333 Q CB -0.289 28.359 28.738 -0.150 0.000 0.967 333 Q HN 0.614 nan 8.270 nan 0.000 0.486 334 W N 1.809 123.131 121.300 0.036 0.000 2.453 334 W HA -0.088 4.586 4.660 0.023 0.000 0.289 334 W C 1.984 178.526 176.519 0.039 0.000 1.215 334 W CA 0.845 58.212 57.345 0.035 0.000 1.297 334 W CB 0.087 29.564 29.460 0.029 0.000 1.113 334 W HN 0.260 nan 8.180 nan 0.000 0.551 335 E N 0.615 120.975 120.200 0.267 0.000 2.515 335 E HA -0.095 4.267 4.350 0.020 0.000 0.201 335 E C 1.531 178.213 176.600 0.136 0.000 1.071 335 E CA 0.566 57.071 56.400 0.174 0.000 0.880 335 E CB -0.435 29.342 29.700 0.128 0.000 0.828 335 E HN 0.398 nan 8.360 nan 0.000 0.540 336 R N 0.304 120.880 120.500 0.126 0.000 2.275 336 R HA 0.111 4.463 4.340 0.020 0.000 0.199 336 R C 0.574 176.947 176.300 0.121 0.000 0.989 336 R CA -0.042 56.121 56.100 0.106 0.000 1.016 336 R CB 0.003 30.353 30.300 0.083 0.000 0.918 336 R HN 0.143 nan 8.270 nan 0.000 0.473 337 L N 0.854 122.159 121.223 0.137 0.000 2.375 337 L HA 0.203 4.555 4.340 0.020 0.000 0.271 337 L C -0.722 176.227 176.870 0.132 0.000 1.107 337 L CA 0.196 55.116 54.840 0.134 0.000 0.806 337 L CB 1.307 43.466 42.059 0.167 0.000 1.146 337 L HN -0.057 nan 8.230 nan 0.000 0.447 338 Q N 3.677 123.547 119.800 0.116 0.000 2.380 338 Q HA 0.400 4.752 4.340 0.020 0.000 0.245 338 Q C -2.212 173.846 176.000 0.097 0.000 0.893 338 Q CA -0.683 55.189 55.803 0.116 0.000 0.922 338 Q CB 1.210 30.034 28.738 0.144 0.000 1.432 338 Q HN 0.524 nan 8.270 nan 0.000 0.434 339 L N 5.099 126.375 121.223 0.090 0.000 2.282 339 L HA 0.614 4.966 4.340 0.020 0.000 0.288 339 L C -0.513 176.414 176.870 0.095 0.000 1.033 339 L CA -0.310 54.576 54.840 0.076 0.000 0.807 339 L CB 1.415 43.511 42.059 0.062 0.000 1.209 339 L HN 0.653 nan 8.230 nan 0.000 0.423 340 I N 2.934 123.568 120.570 0.107 0.000 2.499 340 I HA 0.290 4.472 4.170 0.020 0.000 0.288 340 I C -0.424 175.774 176.117 0.136 0.000 1.048 340 I CA -1.063 60.321 61.300 0.140 0.000 1.062 340 I CB 2.202 40.330 38.000 0.212 0.000 1.238 340 I HN 0.572 nan 8.210 nan 0.000 0.426 341 Q N 5.490 125.364 119.800 0.123 0.000 2.259 341 Q HA 0.837 5.189 4.340 0.020 0.000 0.249 341 Q C -0.523 175.557 176.000 0.133 0.000 0.914 341 Q CA -0.371 55.499 55.803 0.113 0.000 0.904 341 Q CB 1.977 30.780 28.738 0.108 0.000 1.213 341 Q HN 0.824 nan 8.270 nan 0.000 0.428 342 G N 0.430 109.313 108.800 0.139 0.000 2.411 342 G HA2 0.591 4.563 3.960 0.020 0.000 0.295 342 G HA3 0.591 4.563 3.960 0.020 0.000 0.295 342 G C -1.715 173.285 174.900 0.167 0.000 1.542 342 G CA -0.491 44.716 45.100 0.179 0.000 0.814 342 G HN 0.901 nan 8.290 nan 0.000 0.557 343 A N 0.091 123.012 122.820 0.169 0.000 2.316 343 A HA 0.649 4.981 4.320 0.020 0.000 0.284 343 A C 1.121 178.841 177.584 0.227 0.000 1.115 343 A CA -0.472 51.650 52.037 0.142 0.000 0.812 343 A CB 0.787 19.853 19.000 0.109 0.000 1.064 343 A HN 0.946 nan 8.150 nan 0.000 0.489 344 L N 1.732 123.037 121.223 0.137 0.000 2.456 344 L HA -0.069 4.283 4.340 0.020 0.000 0.224 344 L C 2.547 179.644 176.870 0.379 0.000 1.148 344 L CA 2.503 57.468 54.840 0.208 0.000 0.825 344 L CB -0.777 41.191 42.059 -0.151 0.000 0.937 344 L HN 0.947 nan 8.230 nan 0.000 0.450 345 T N -5.438 109.280 114.554 0.273 0.000 3.044 345 T HA -0.029 4.333 4.350 0.020 0.000 0.250 345 T C 0.555 175.401 174.700 0.242 0.000 1.081 345 T CA -0.183 62.068 62.100 0.252 0.000 1.040 345 T CB -0.403 68.576 68.868 0.184 0.000 0.962 345 T HN 0.057 nan 8.240 nan 0.000 0.506 346 Y N 3.132 123.511 120.300 0.132 0.000 2.404 346 Y HA 0.392 4.954 4.550 0.020 0.000 0.344 346 Y C 0.447 176.359 175.900 0.020 0.000 0.995 346 Y CA -1.808 56.325 58.100 0.055 0.000 1.201 346 Y CB 0.660 39.145 38.460 0.042 0.000 1.151 346 Y HN 0.183 nan 8.280 nan 0.000 0.517 347 Q N 5.772 125.188 119.800 -0.639 0.000 2.300 347 Q HA 0.052 4.404 4.340 0.020 0.000 0.262 347 Q C -1.152 174.097 176.000 -1.253 0.000 1.109 347 Q CA -0.009 55.264 55.803 -0.883 0.000 0.905 347 Q CB 0.194 28.324 28.738 -1.013 0.000 1.280 347 Q HN 0.685 nan 8.270 nan 0.000 0.426 348 D N 3.604 123.405 120.400 -0.998 0.000 2.256 348 D HA 0.136 4.788 4.640 0.020 0.000 0.246 348 D C 0.225 176.308 176.300 -0.363 0.000 1.042 348 D CA -0.327 53.138 54.000 -0.892 0.000 0.841 348 D CB 1.339 41.379 40.800 -1.267 0.000 1.223 348 D HN 0.533 nan 8.370 nan 0.000 0.470 349 K N 2.121 122.483 120.400 -0.063 0.000 2.209 349 K HA -0.089 4.243 4.320 0.020 0.000 0.204 349 K C 1.597 178.318 176.600 0.202 0.000 1.048 349 K CA 0.740 57.172 56.287 0.242 0.000 0.940 349 K CB 0.265 32.840 32.500 0.124 0.000 0.729 349 K HN 0.302 nan 8.250 nan 0.000 0.451 350 R N -0.036 120.493 120.500 0.049 0.000 2.328 350 R HA -0.046 4.306 4.340 0.020 0.000 0.207 350 R C 1.322 177.896 176.300 0.457 0.000 1.056 350 R CA 0.599 56.809 56.100 0.183 0.000 1.016 350 R CB -0.061 30.333 30.300 0.156 0.000 0.872 350 R HN 0.110 nan 8.270 nan 0.000 0.471 351 F N -0.643 119.495 119.950 0.312 0.000 2.710 351 F HA 0.090 4.628 4.527 0.019 0.000 0.298 351 F C 0.825 176.759 175.800 0.223 0.000 1.137 351 F CA -0.374 57.791 58.000 0.276 0.000 1.444 351 F CB -0.829 38.273 39.000 0.169 0.000 1.111 351 F HN -0.038 nan 8.300 nan 0.000 0.580 352 H N -0.775 118.447 119.070 0.253 0.000 2.607 352 H HA 0.450 5.018 4.556 0.019 0.000 0.367 352 H C 1.332 176.633 175.328 -0.045 0.000 1.181 352 H CA 0.797 56.863 56.048 0.030 0.000 1.402 352 H CB 0.496 30.190 29.762 -0.114 0.000 1.474 352 H HN 0.238 nan 8.280 nan 0.000 0.596 353 G N 0.908 109.732 108.800 0.041 0.000 2.149 353 G HA2 -0.259 3.713 3.960 0.020 0.000 0.235 353 G HA3 -0.259 3.713 3.960 0.020 0.000 0.235 353 G C -0.775 173.947 174.900 -0.296 0.000 1.018 353 G CA -0.156 44.864 45.100 -0.133 0.000 0.728 353 G HN 0.461 nan 8.290 nan 0.000 0.508 354 Y N -0.272 120.056 120.300 0.047 0.000 2.457 354 Y HA 0.502 5.062 4.550 0.017 0.000 0.333 354 Y C 1.274 177.205 175.900 0.052 0.000 1.119 354 Y CA -0.767 57.364 58.100 0.051 0.000 1.143 354 Y CB 1.206 39.694 38.460 0.046 0.000 1.230 354 Y HN 0.016 nan 8.280 nan 0.000 0.469 355 D N 0.959 121.496 120.400 0.229 0.000 2.249 355 D HA 0.191 4.843 4.640 0.020 0.000 0.205 355 D C -0.031 176.382 176.300 0.188 0.000 0.962 355 D CA 0.898 54.999 54.000 0.169 0.000 0.860 355 D CB 0.390 41.285 40.800 0.159 0.000 0.955 355 D HN 0.462 nan 8.370 nan 0.000 0.505 356 A N -0.205 122.740 122.820 0.207 0.000 2.566 356 A HA 0.677 5.009 4.320 0.020 0.000 0.297 356 A C -1.531 176.096 177.584 0.072 0.000 1.059 356 A CA -0.431 51.699 52.037 0.155 0.000 0.691 356 A CB 1.695 20.793 19.000 0.164 0.000 1.282 356 A HN 0.025 nan 8.150 nan 0.000 0.401 357 A N 1.133 123.965 122.820 0.021 0.000 2.331 357 A HA 0.853 5.185 4.320 0.020 0.000 0.320 357 A C 0.108 177.671 177.584 -0.035 0.000 1.138 357 A CA 0.079 52.067 52.037 -0.082 0.000 0.790 357 A CB 0.695 19.597 19.000 -0.163 0.000 1.206 357 A HN 1.847 nan 8.150 nan 0.000 0.470 358 T N -0.609 113.911 114.554 -0.056 0.000 2.794 358 T HA 0.607 4.969 4.350 0.020 0.000 0.280 358 T C -0.636 174.056 174.700 -0.013 0.000 0.987 358 T CA -0.606 61.486 62.100 -0.014 0.000 0.993 358 T CB 1.183 70.028 68.868 -0.037 0.000 0.939 358 T HN 0.648 nan 8.240 nan 0.000 0.449 359 V N 4.953 124.893 119.914 0.044 0.000 2.320 359 V HA 0.316 4.447 4.120 0.020 0.000 0.268 359 V C -0.618 175.493 176.094 0.029 0.000 1.021 359 V CA -0.903 61.435 62.300 0.062 0.000 0.813 359 V CB 0.400 32.331 31.823 0.180 0.000 1.054 359 V HN 0.830 nan 8.190 nan 0.000 0.444 360 I N 3.331 123.888 120.570 -0.022 0.000 2.304 360 I HA 0.477 4.659 4.170 0.020 0.000 0.291 360 I C 0.683 176.754 176.117 -0.076 0.000 1.018 360 I CA -0.481 60.791 61.300 -0.047 0.000 1.260 360 I CB 0.718 38.689 38.000 -0.048 0.000 1.390 360 I HN 0.575 nan 8.210 nan 0.000 0.475 361 E N 4.199 124.326 120.200 -0.120 0.000 2.230 361 E HA -0.148 4.214 4.350 0.020 0.000 0.206 361 E C 0.324 176.868 176.600 -0.094 0.000 1.309 361 E CA 0.282 56.596 56.400 -0.144 0.000 0.697 361 E CB -1.337 28.314 29.700 -0.081 0.000 1.146 361 E HN 0.565 nan 8.360 nan 0.000 0.363 362 V N -0.948 118.866 119.914 -0.166 0.000 3.141 362 V HA -0.043 4.089 4.120 0.020 0.000 0.225 362 V C 2.034 177.975 176.094 -0.255 0.000 1.352 362 V CA 0.751 62.963 62.300 -0.146 0.000 1.316 362 V CB -0.169 31.544 31.823 -0.184 0.000 1.126 362 V HN 0.417 nan 8.190 nan 0.000 0.493 363 I N 1.539 121.893 120.570 -0.361 0.000 2.248 363 I HA -0.200 3.982 4.170 0.020 0.000 0.248 363 I C 2.230 178.074 176.117 -0.455 0.000 1.107 363 I CA 2.212 63.248 61.300 -0.441 0.000 1.373 363 I CB -0.917 36.648 38.000 -0.725 0.000 1.055 363 I HN 0.505 nan 8.210 nan 0.000 0.418 364 E N 0.750 120.548 120.200 -0.670 0.000 2.338 364 E HA -0.249 4.113 4.350 0.020 0.000 0.197 364 E C 1.444 177.885 176.600 -0.265 0.000 1.007 364 E CA 1.445 57.547 56.400 -0.497 0.000 0.849 364 E CB -0.952 28.370 29.700 -0.631 0.000 0.774 364 E HN 0.677 nan 8.360 nan 0.000 0.506 365 H N 0.553 119.544 119.070 -0.132 0.000 2.547 365 H HA 0.284 4.851 4.556 0.020 0.000 0.272 365 H C 0.896 176.151 175.328 -0.122 0.000 0.971 365 H CA 0.045 56.021 56.048 -0.120 0.000 1.245 365 H CB 0.454 30.140 29.762 -0.127 0.000 1.440 365 H HN 0.094 nan 8.280 nan 0.000 0.540 366 L N 2.362 123.581 121.223 -0.007 0.000 2.436 366 L HA 0.091 4.443 4.340 0.020 0.000 0.265 366 L C 0.375 177.262 176.870 0.027 0.000 1.168 366 L CA -0.530 54.300 54.840 -0.017 0.000 0.815 366 L CB 0.591 42.626 42.059 -0.041 0.000 1.109 366 L HN 0.209 nan 8.230 nan 0.000 0.462 367 D N 0.426 120.838 120.400 0.020 0.000 2.229 367 D HA 0.288 4.940 4.640 0.020 0.000 0.249 367 D C 1.048 177.389 176.300 0.069 0.000 1.027 367 D CA -0.754 53.261 54.000 0.026 0.000 0.923 367 D CB 1.177 41.974 40.800 -0.004 0.000 1.174 367 D HN 0.355 nan 8.370 nan 0.000 0.443 368 L N 0.771 122.036 121.223 0.069 0.000 2.082 368 L HA -0.338 4.014 4.340 0.020 0.000 0.223 368 L C 2.265 179.198 176.870 0.106 0.000 1.086 368 L CA 1.969 56.862 54.840 0.089 0.000 0.793 368 L CB -0.818 41.276 42.059 0.058 0.000 0.896 368 L HN 0.490 nan 8.230 nan 0.000 0.441 369 S N -0.186 115.562 115.700 0.081 0.000 2.354 369 S HA -0.226 4.256 4.470 0.020 0.000 0.219 369 S C 1.790 176.456 174.600 0.110 0.000 1.035 369 S CA 1.973 60.224 58.200 0.084 0.000 1.037 369 S CB -0.406 62.831 63.200 0.060 0.000 0.956 369 S HN 0.527 nan 8.310 nan 0.000 0.428 370 R N 1.018 121.580 120.500 0.103 0.000 2.307 370 R HA 0.179 4.531 4.340 0.020 0.000 0.199 370 R C 2.007 178.425 176.300 0.196 0.000 1.000 370 R CA 0.436 56.612 56.100 0.127 0.000 1.023 370 R CB -0.456 29.893 30.300 0.082 0.000 0.908 370 R HN 0.310 nan 8.270 nan 0.000 0.473 371 L N 1.422 122.771 121.223 0.211 0.000 2.109 371 L HA 0.133 4.485 4.340 0.020 0.000 0.207 371 L C 2.158 179.258 176.870 0.383 0.000 1.086 371 L CA 1.940 56.974 54.840 0.323 0.000 0.760 371 L CB -0.730 41.511 42.059 0.303 0.000 0.910 371 L HN 0.235 nan 8.230 nan 0.000 0.437 372 G N -0.765 108.207 108.800 0.286 0.000 2.433 372 G HA2 -0.276 3.696 3.960 0.020 0.000 0.216 372 G HA3 -0.276 3.696 3.960 0.020 0.000 0.216 372 G C 1.610 176.661 174.900 0.251 0.000 1.186 372 G CA 0.844 46.105 45.100 0.267 0.000 0.779 372 G HN 0.604 nan 8.290 nan 0.000 0.543 373 A N 0.286 123.235 122.820 0.215 0.000 1.940 373 A HA 0.014 4.346 4.320 0.020 0.000 0.219 373 A C 2.192 179.901 177.584 0.208 0.000 1.176 373 A CA 1.737 53.884 52.037 0.184 0.000 0.631 373 A CB -0.598 18.499 19.000 0.161 0.000 0.814 373 A HN 0.423 nan 8.150 nan 0.000 0.446 374 F N 1.144 121.156 119.950 0.104 0.000 2.126 374 F HA -0.161 4.378 4.527 0.020 0.000 0.299 374 F C 2.043 177.862 175.800 0.032 0.000 1.096 374 F CA 2.066 60.106 58.000 0.066 0.000 1.255 374 F CB -0.520 38.528 39.000 0.079 0.000 0.997 374 F HN 0.402 nan 8.300 nan 0.000 0.479 375 E N -0.380 119.832 120.200 0.019 0.000 2.077 375 E HA -0.239 4.123 4.350 0.020 0.000 0.193 375 E C 2.250 178.701 176.600 -0.247 0.000 0.989 375 E CA 1.273 57.645 56.400 -0.046 0.000 0.800 375 E CB -0.098 29.810 29.700 0.348 0.000 0.746 375 E HN 0.228 nan 8.360 nan 0.000 0.452 376 R N 0.166 120.630 120.500 -0.059 0.000 2.066 376 R HA -0.089 4.263 4.340 0.020 0.000 0.232 376 R C 2.322 178.551 176.300 -0.119 0.000 1.131 376 R CA 0.801 56.866 56.100 -0.058 0.000 0.955 376 R CB -0.794 29.559 30.300 0.089 0.000 0.851 376 R HN 0.028 nan 8.270 nan 0.000 0.432 377 V N 1.017 120.878 119.914 -0.089 0.000 2.282 377 V HA -0.260 3.872 4.120 0.020 0.000 0.249 377 V C 2.080 178.091 176.094 -0.138 0.000 1.057 377 V CA 1.951 64.240 62.300 -0.017 0.000 1.032 377 V CB -0.566 31.289 31.823 0.054 0.000 0.645 377 V HN 0.238 nan 8.190 nan 0.000 0.447 378 L N -0.741 120.164 121.223 -0.531 0.000 2.062 378 L HA 0.067 4.419 4.340 0.020 0.000 0.202 378 L C 2.047 178.441 176.870 -0.792 0.000 1.079 378 L CA 1.995 56.350 54.840 -0.808 0.000 0.755 378 L CB -0.685 40.508 42.059 -1.443 0.000 0.913 378 L HN 0.246 nan 8.230 nan 0.000 0.445 379 F N -0.422 119.081 119.950 -0.746 0.000 2.615 379 F HA 0.105 4.642 4.527 0.017 0.000 0.297 379 F C 2.474 177.917 175.800 -0.594 0.000 1.124 379 F CA 0.910 58.381 58.000 -0.882 0.000 1.451 379 F CB -0.254 37.859 39.000 -1.477 0.000 1.103 379 F HN 0.288 nan 8.300 nan 0.000 0.569 380 E N -1.035 118.944 120.200 -0.368 0.000 2.228 380 E HA -0.026 4.336 4.350 0.020 0.000 0.197 380 E C 1.783 178.425 176.600 0.071 0.000 0.909 380 E CA 0.169 56.540 56.400 -0.048 0.000 0.911 380 E CB -0.079 29.654 29.700 0.056 0.000 0.887 380 E HN 0.227 nan 8.360 nan 0.000 0.481 381 F N 1.394 121.287 119.950 -0.095 0.000 2.092 381 F HA 0.163 4.704 4.527 0.023 0.000 0.286 381 F C 2.088 177.741 175.800 -0.245 0.000 1.116 381 F CA 1.646 59.601 58.000 -0.074 0.000 1.185 381 F CB -0.657 38.312 39.000 -0.050 0.000 1.034 381 F HN 0.050 nan 8.300 nan 0.000 0.479 382 A N -0.222 122.460 122.820 -0.231 0.000 1.908 382 A HA -0.271 4.061 4.320 0.020 0.000 0.218 382 A C 1.386 178.778 177.584 -0.320 0.000 1.181 382 A CA 1.442 53.253 52.037 -0.377 0.000 0.627 382 A CB -1.075 17.879 19.000 -0.077 0.000 0.818 382 A HN 0.630 nan 8.150 nan 0.000 0.445 383 Q N -1.072 118.656 119.800 -0.119 0.000 2.423 383 Q HA -0.143 4.209 4.340 0.020 0.000 0.332 383 Q C -2.036 174.077 176.000 0.189 0.000 1.355 383 Q CA 0.252 56.133 55.803 0.130 0.000 0.947 383 Q CB -1.071 27.744 28.738 0.128 0.000 1.189 383 Q HN 0.628 nan 8.270 nan 0.000 0.418 384 P HA -0.057 nan 4.420 nan 0.000 0.273 384 P C 0.059 177.528 177.300 0.281 0.000 1.250 384 P CA -0.073 63.135 63.100 0.180 0.000 0.793 384 P CB 0.682 32.469 31.700 0.145 0.000 1.011 385 K N -0.055 120.459 120.400 0.191 0.000 2.155 385 K HA 0.022 4.354 4.320 0.020 0.000 0.203 385 K C 0.275 177.049 176.600 0.290 0.000 1.052 385 K CA 0.982 57.382 56.287 0.188 0.000 0.948 385 K CB 0.137 32.694 32.500 0.096 0.000 0.728 385 K HN 0.362 nan 8.250 nan 0.000 0.448 386 I N 1.799 122.535 120.570 0.276 0.000 2.533 386 I HA 0.234 4.416 4.170 0.020 0.000 0.290 386 I C -1.031 175.239 176.117 0.255 0.000 1.056 386 I CA -0.873 60.595 61.300 0.280 0.000 1.057 386 I CB 2.122 40.245 38.000 0.204 0.000 1.240 386 I HN -0.282 nan 8.210 nan 0.000 0.423 387 V N 6.991 127.089 119.914 0.307 0.000 2.483 387 V HA 0.523 4.655 4.120 0.020 0.000 0.297 387 V C -0.098 176.203 176.094 0.345 0.000 1.027 387 V CA -0.495 61.953 62.300 0.247 0.000 0.855 387 V CB 2.459 34.386 31.823 0.174 0.000 0.995 387 V HN 0.445 nan 8.190 nan 0.000 0.424 388 I N 5.005 125.718 120.570 0.238 0.000 2.378 388 I HA 0.598 4.780 4.170 0.020 0.000 0.291 388 I C -0.802 175.469 176.117 0.257 0.000 0.992 388 I CA -0.745 60.693 61.300 0.229 0.000 1.154 388 I CB 2.025 40.106 38.000 0.135 0.000 1.315 388 I HN 0.279 nan 8.210 nan 0.000 0.448 389 V N 4.566 124.693 119.914 0.355 0.000 2.577 389 V HA 0.523 4.655 4.120 0.020 0.000 0.303 389 V C -0.050 176.214 176.094 0.284 0.000 1.042 389 V CA -0.492 62.033 62.300 0.374 0.000 0.872 389 V CB 2.211 34.441 31.823 0.678 0.000 0.998 389 V HN 0.852 nan 8.190 nan 0.000 0.423 390 T N 0.400 114.997 114.554 0.071 0.000 2.908 390 T HA 0.844 5.206 4.350 0.020 0.000 0.290 390 T C -0.521 174.012 174.700 -0.279 0.000 1.034 390 T CA -0.729 61.311 62.100 -0.099 0.000 1.010 390 T CB 2.114 70.931 68.868 -0.085 0.000 1.068 390 T HN 0.750 nan 8.240 nan 0.000 0.481 391 T N 2.117 116.391 114.554 -0.466 0.000 2.957 391 T HA 0.566 4.928 4.350 0.020 0.000 0.336 391 T C -3.079 171.344 174.700 -0.462 0.000 1.462 391 T CA -1.092 60.685 62.100 -0.537 0.000 1.073 391 T CB 1.605 69.987 68.868 -0.810 0.000 1.319 391 T HN 0.491 nan 8.240 nan 0.000 0.485 392 P HA 0.206 nan 4.420 nan 0.000 0.269 392 P C -0.960 176.204 177.300 -0.227 0.000 1.217 392 P CA -0.265 62.672 63.100 -0.272 0.000 0.783 392 P CB 0.361 31.912 31.700 -0.249 0.000 0.898 393 N N 2.188 120.796 118.700 -0.154 0.000 2.609 393 N HA 0.121 4.873 4.740 0.020 0.000 0.234 393 N C 0.763 176.270 175.510 -0.005 0.000 1.001 393 N CA -0.177 52.842 53.050 -0.052 0.000 0.926 393 N CB -0.367 38.115 38.487 -0.009 0.000 1.130 393 N HN 0.357 nan 8.380 nan 0.000 0.510 394 I N 2.569 123.137 120.570 -0.005 0.000 2.335 394 I HA -0.245 3.937 4.170 0.020 0.000 0.251 394 I C 1.443 177.576 176.117 0.027 0.000 1.129 394 I CA 1.368 62.661 61.300 -0.012 0.000 1.402 394 I CB 0.332 38.351 38.000 0.031 0.000 1.069 394 I HN 0.597 nan 8.210 nan 0.000 0.424 395 E N -0.360 119.871 120.200 0.052 0.000 2.110 395 E HA -0.290 4.072 4.350 0.020 0.000 0.193 395 E C 1.899 178.521 176.600 0.036 0.000 0.988 395 E CA 1.612 58.032 56.400 0.034 0.000 0.804 395 E CB -0.210 29.517 29.700 0.044 0.000 0.745 395 E HN 0.620 nan 8.360 nan 0.000 0.458 396 Y N 1.864 122.169 120.300 0.008 0.000 2.133 396 Y HA -0.164 4.399 4.550 0.021 0.000 0.287 396 Y C 1.892 177.865 175.900 0.121 0.000 1.134 396 Y CA 1.488 59.653 58.100 0.107 0.000 1.133 396 Y CB -0.006 38.532 38.460 0.130 0.000 0.987 396 Y HN -0.024 nan 8.280 nan 0.000 0.502 397 N N -0.113 118.750 118.700 0.271 0.000 2.364 397 N HA -0.152 4.600 4.740 0.020 0.000 0.183 397 N C 1.785 177.374 175.510 0.132 0.000 1.022 397 N CA 1.299 54.471 53.050 0.203 0.000 0.883 397 N CB -0.292 38.164 38.487 -0.051 0.000 0.965 397 N HN 0.303 nan 8.380 nan 0.000 0.438 398 V N 1.300 121.228 119.914 0.024 0.000 2.273 398 V HA -0.134 3.998 4.120 0.020 0.000 0.242 398 V C 2.487 178.496 176.094 -0.142 0.000 1.035 398 V CA 1.232 63.519 62.300 -0.023 0.000 1.013 398 V CB -0.407 31.393 31.823 -0.038 0.000 0.652 398 V HN 0.244 nan 8.190 nan 0.000 0.452 399 K N -0.032 120.179 120.400 -0.314 0.000 2.044 399 K HA -0.174 4.158 4.320 0.020 0.000 0.210 399 K C 0.189 176.405 176.600 -0.640 0.000 1.049 399 K CA 1.596 57.533 56.287 -0.582 0.000 0.927 399 K CB -0.166 31.748 32.500 -0.978 0.000 0.713 399 K HN 0.422 nan 8.250 nan 0.000 0.443 400 F N 0.577 120.393 119.950 -0.223 0.000 2.332 400 F HA 0.475 5.014 4.527 0.020 0.000 0.368 400 F C 0.178 175.938 175.800 -0.066 0.000 1.110 400 F CA -0.863 57.021 58.000 -0.193 0.000 1.087 400 F CB 1.717 40.492 39.000 -0.375 0.000 1.235 400 F HN 0.057 nan 8.300 nan 0.000 0.470 414 R N 0.491 120.835 120.500 -0.260 0.000 2.334 414 R HA 0.221 4.573 4.340 0.020 0.000 0.220 414 R C -0.189 175.961 176.300 -0.249 0.000 0.917 414 R CA 0.306 56.236 56.100 -0.284 0.000 1.073 414 R CB 0.123 30.180 30.300 -0.405 0.000 1.056 414 R HN 0.254 nan 8.270 nan 0.000 0.506 415 F N 0.970 120.982 119.950 0.104 0.000 2.695 415 F HA 0.219 4.758 4.527 0.020 0.000 0.303 415 F C 0.553 176.418 175.800 0.110 0.000 1.091 415 F CA -0.827 57.230 58.000 0.096 0.000 1.300 415 F CB 0.002 39.047 39.000 0.075 0.000 1.071 415 F HN -0.123 nan 8.300 nan 0.000 0.578 416 E N -0.169 120.144 120.200 0.190 0.000 2.392 416 E HA 0.021 4.383 4.350 0.020 0.000 0.259 416 E C -0.687 176.092 176.600 0.298 0.000 1.108 416 E CA -0.285 56.176 56.400 0.102 0.000 0.916 416 E CB 0.555 30.219 29.700 -0.059 0.000 0.989 416 E HN 0.035 nan 8.360 nan 0.000 0.432 417 W N 1.062 122.328 121.300 -0.056 0.000 2.359 417 W HA 0.198 4.870 4.660 0.020 0.000 0.344 417 W C 0.633 177.148 176.519 -0.008 0.000 1.170 417 W CA -1.045 56.293 57.345 -0.012 0.000 1.296 417 W CB 0.401 29.870 29.460 0.015 0.000 1.197 417 W HN 0.439 nan 8.180 nan 0.000 0.618 418 T N -1.364 113.340 114.554 0.249 0.000 2.824 418 T HA 0.372 4.734 4.350 0.020 0.000 0.277 418 T C 1.131 175.950 174.700 0.199 0.000 0.975 418 T CA -0.469 61.722 62.100 0.152 0.000 0.966 418 T CB 1.138 70.059 68.868 0.089 0.000 1.054 418 T HN 0.416 nan 8.240 nan 0.000 0.533 419 R N 0.074 120.655 120.500 0.134 0.000 2.075 419 R HA -0.030 4.322 4.340 0.020 0.000 0.232 419 R C 2.907 179.292 176.300 0.142 0.000 1.126 419 R CA 1.253 57.437 56.100 0.140 0.000 0.963 419 R CB -0.789 29.547 30.300 0.060 0.000 0.858 419 R HN 0.700 nan 8.270 nan 0.000 0.435 420 S N 0.880 116.632 115.700 0.087 0.000 2.359 420 S HA -0.258 4.224 4.470 0.020 0.000 0.224 420 S C 2.051 176.707 174.600 0.094 0.000 1.035 420 S CA 1.569 59.804 58.200 0.057 0.000 1.018 420 S CB -0.068 63.150 63.200 0.031 0.000 0.876 420 S HN 0.371 nan 8.310 nan 0.000 0.448 421 Q N -0.977 118.892 119.800 0.115 0.000 2.084 421 Q HA -0.156 4.196 4.340 0.020 0.000 0.202 421 Q C 1.917 178.083 176.000 0.277 0.000 0.978 421 Q CA 1.817 57.662 55.803 0.069 0.000 0.844 421 Q CB -0.361 28.341 28.738 -0.061 0.000 0.898 421 Q HN 0.648 nan 8.270 nan 0.000 0.426 422 F N 1.190 121.346 119.950 0.342 0.000 2.171 422 F HA -0.146 4.392 4.527 0.018 0.000 0.300 422 F C 2.008 178.105 175.800 0.495 0.000 1.090 422 F CA 1.654 60.002 58.000 0.580 0.000 1.293 422 F CB -0.055 39.193 39.000 0.413 0.000 1.013 422 F HN 0.143 nan 8.300 nan 0.000 0.486 423 Q N -0.388 119.497 119.800 0.141 0.000 2.187 423 Q HA -0.127 4.225 4.340 0.020 0.000 0.199 423 Q C 1.869 177.927 176.000 0.097 0.000 0.957 423 Q CA 1.100 56.885 55.803 -0.030 0.000 0.857 423 Q CB -0.133 28.465 28.738 -0.234 0.000 0.929 423 Q HN 0.382 nan 8.270 nan 0.000 0.453 424 N N -0.047 118.721 118.700 0.113 0.000 2.188 424 N HA -0.168 4.584 4.740 0.020 0.000 0.184 424 N C 1.189 176.779 175.510 0.134 0.000 1.018 424 N CA 0.886 53.991 53.050 0.091 0.000 0.858 424 N CB -0.373 38.152 38.487 0.063 0.000 0.989 424 N HN 0.342 nan 8.380 nan 0.000 0.426 425 W N 2.264 123.591 121.300 0.046 0.000 2.335 425 W HA -0.093 4.579 4.660 0.019 0.000 0.311 425 W C 2.381 178.973 176.519 0.122 0.000 1.213 425 W CA 2.340 59.750 57.345 0.108 0.000 1.274 425 W CB -0.537 29.092 29.460 0.281 0.000 1.148 425 W HN 0.079 nan 8.180 nan 0.000 0.498 426 A N 0.445 123.305 122.820 0.066 0.000 1.877 426 A HA -0.267 4.065 4.320 0.020 0.000 0.216 426 A C 1.791 179.322 177.584 -0.089 0.000 1.186 426 A CA 2.095 54.089 52.037 -0.072 0.000 0.620 426 A CB -1.263 17.750 19.000 0.023 0.000 0.822 426 A HN 0.572 nan 8.150 nan 0.000 0.443 427 N N -0.716 117.977 118.700 -0.012 0.000 2.223 427 N HA -0.164 4.588 4.740 0.020 0.000 0.185 427 N C 1.845 177.291 175.510 -0.107 0.000 1.016 427 N CA 1.257 54.287 53.050 -0.032 0.000 0.863 427 N CB -0.134 38.363 38.487 0.017 0.000 0.983 427 N HN 0.589 nan 8.380 nan 0.000 0.429 428 K N 1.046 121.359 120.400 -0.146 0.000 2.097 428 K HA -0.097 4.235 4.320 0.020 0.000 0.206 428 K C 1.675 178.092 176.600 -0.304 0.000 1.049 428 K CA 0.906 57.080 56.287 -0.188 0.000 0.933 428 K CB 0.122 32.532 32.500 -0.150 0.000 0.717 428 K HN 0.072 nan 8.250 nan 0.000 0.442 429 I N 1.925 122.243 120.570 -0.419 0.000 2.252 429 I HA -0.197 3.985 4.170 0.020 0.000 0.245 429 I C 2.384 178.302 176.117 -0.331 0.000 1.102 429 I CA 1.755 62.750 61.300 -0.508 0.000 1.385 429 I CB -1.517 35.836 38.000 -1.078 0.000 1.064 429 I HN 0.376 nan 8.210 nan 0.000 0.414 430 T N -2.434 111.998 114.554 -0.203 0.000 3.113 430 T HA -0.045 4.317 4.350 0.020 0.000 0.263 430 T C 1.424 176.054 174.700 -0.117 0.000 1.143 430 T CA 0.807 62.853 62.100 -0.089 0.000 1.090 430 T CB -0.185 68.661 68.868 -0.036 0.000 0.922 430 T HN 0.434 nan 8.240 nan 0.000 0.521 431 E N 0.431 120.519 120.200 -0.186 0.000 2.340 431 E HA 0.177 4.539 4.350 0.020 0.000 0.198 431 E C 2.410 178.849 176.600 -0.269 0.000 0.961 431 E CA -0.041 56.251 56.400 -0.181 0.000 0.905 431 E CB 0.252 29.860 29.700 -0.154 0.000 0.884 431 E HN 0.427 nan 8.360 nan 0.000 0.491 432 R N -0.230 119.986 120.500 -0.474 0.000 2.140 432 R HA 0.119 4.471 4.340 0.020 0.000 0.213 432 R C 0.070 175.863 176.300 -0.844 0.000 1.059 432 R CA 0.589 56.222 56.100 -0.779 0.000 1.000 432 R CB 0.382 29.910 30.300 -1.285 0.000 0.910 432 R HN -0.043 nan 8.270 nan 0.000 0.455 433 F N -1.067 118.819 119.950 -0.106 0.000 2.598 433 F HA 0.447 4.986 4.527 0.019 0.000 0.327 433 F C 0.428 176.217 175.800 -0.017 0.000 1.057 433 F CA -1.748 56.233 58.000 -0.032 0.000 0.957 433 F CB 0.896 39.888 39.000 -0.014 0.000 1.278 433 F HN -0.219 nan 8.300 nan 0.000 0.484 434 A N 1.579 124.474 122.820 0.126 0.000 3.004 434 A HA 0.296 4.628 4.320 0.020 0.000 0.254 434 A C -1.197 176.078 177.584 -0.514 0.000 1.857 434 A CA 0.510 52.401 52.037 -0.243 0.000 1.460 434 A CB -1.918 16.810 19.000 -0.453 0.000 0.963 434 A HN 0.608 nan 8.150 nan 0.000 0.624 435 Y N -1.225 118.973 120.300 -0.170 0.000 2.581 435 Y HA 0.402 4.963 4.550 0.019 0.000 0.345 435 Y C 0.256 176.131 175.900 -0.042 0.000 1.036 435 Y CA -0.928 57.113 58.100 -0.099 0.000 1.042 435 Y CB 2.014 40.439 38.460 -0.059 0.000 1.289 435 Y HN 0.449 nan 8.280 nan 0.000 0.471 436 N N -0.257 118.537 118.700 0.156 0.000 2.457 436 N HA 0.777 5.529 4.740 0.020 0.000 0.290 436 N C -1.982 173.524 175.510 -0.007 0.000 1.232 436 N CA -0.876 52.198 53.050 0.040 0.000 0.852 436 N CB 2.573 41.062 38.487 0.002 0.000 1.313 436 N HN 0.268 nan 8.380 nan 0.000 0.522 437 V N 0.827 120.623 119.914 -0.197 0.000 2.971 437 V HA 0.412 4.544 4.120 0.020 0.000 0.309 437 V C -1.645 174.100 176.094 -0.581 0.000 1.130 437 V CA -0.394 61.587 62.300 -0.532 0.000 0.964 437 V CB 2.012 33.289 31.823 -0.909 0.000 1.029 437 V HN 0.550 nan 8.190 nan 0.000 0.427 438 Q N 3.583 122.988 119.800 -0.659 0.000 2.372 438 Q HA 0.574 4.926 4.340 0.020 0.000 0.273 438 Q C -1.698 173.939 176.000 -0.606 0.000 1.078 438 Q CA -0.230 55.281 55.803 -0.487 0.000 0.806 438 Q CB 2.475 31.091 28.738 -0.202 0.000 1.332 438 Q HN 0.668 nan 8.270 nan 0.000 0.435 439 F N 1.114 121.043 119.950 -0.036 0.000 2.507 439 F HA 0.523 5.065 4.527 0.024 0.000 0.327 439 F C 0.375 176.195 175.800 0.034 0.000 1.068 439 F CA -0.617 57.398 58.000 0.024 0.000 0.965 439 F CB 1.662 40.698 39.000 0.060 0.000 1.192 439 F HN 0.313 nan 8.300 nan 0.000 0.476 440 Q N 1.776 121.728 119.800 0.253 0.000 2.391 440 Q HA 0.518 4.870 4.340 0.020 0.000 0.279 440 Q C -3.306 172.760 176.000 0.110 0.000 1.028 440 Q CA -2.180 53.706 55.803 0.140 0.000 0.836 440 Q CB 2.779 31.566 28.738 0.082 0.000 1.414 440 Q HN 0.291 nan 8.270 nan 0.000 0.397 441 P HA 0.365 nan 4.420 nan 0.000 0.280 441 P C -0.854 176.441 177.300 -0.009 0.000 1.244 441 P CA -0.182 62.932 63.100 0.024 0.000 0.784 441 P CB 1.011 32.723 31.700 0.020 0.000 0.913 442 I N 2.019 122.561 120.570 -0.047 0.000 2.439 442 I HA 0.564 4.746 4.170 0.020 0.000 0.285 442 I C 0.331 176.374 176.117 -0.123 0.000 1.021 442 I CA -0.206 61.052 61.300 -0.071 0.000 1.091 442 I CB 1.645 39.603 38.000 -0.071 0.000 1.242 442 I HN 0.699 nan 8.210 nan 0.000 0.439 443 G N 4.624 113.357 108.800 -0.111 0.000 2.650 443 G HA2 -0.083 3.889 3.960 0.020 0.000 0.686 443 G HA3 -0.083 3.889 3.960 0.020 0.000 0.686 443 G C -0.681 174.146 174.900 -0.121 0.000 1.205 443 G CA -1.170 43.841 45.100 -0.149 0.000 0.781 443 G HN 0.758 nan 8.290 nan 0.000 0.648 444 E N -0.071 120.070 120.200 -0.097 0.000 2.558 444 E HA 0.470 4.832 4.350 0.020 0.000 0.255 444 E C 0.753 177.344 176.600 -0.014 0.000 0.968 444 E CA 0.401 56.773 56.400 -0.047 0.000 0.939 444 E CB 0.400 30.077 29.700 -0.037 0.000 0.921 444 E HN 1.704 nan 8.360 nan 0.000 0.477 445 A N 3.492 126.323 122.820 0.018 0.000 2.340 445 A HA 0.269 4.601 4.320 0.020 0.000 0.268 445 A C -0.184 177.476 177.584 0.126 0.000 1.100 445 A CA -0.592 51.487 52.037 0.071 0.000 0.803 445 A CB 0.510 19.541 19.000 0.051 0.000 1.043 445 A HN 0.741 nan 8.150 nan 0.000 0.488 446 D N 2.259 122.787 120.400 0.213 0.000 2.217 446 D HA 0.351 5.003 4.640 0.020 0.000 0.243 446 D C -1.889 174.504 176.300 0.155 0.000 1.054 446 D CA -1.715 52.420 54.000 0.224 0.000 0.838 446 D CB 1.835 42.874 40.800 0.399 0.000 1.162 446 D HN 0.108 nan 8.370 nan 0.000 0.472 447 P HA -0.194 nan 4.420 nan 0.000 0.218 447 P C 0.581 177.922 177.300 0.068 0.000 1.154 447 P CA 1.650 64.795 63.100 0.075 0.000 0.872 447 P CB 0.449 32.185 31.700 0.061 0.000 0.790 448 E N -0.843 119.400 120.200 0.072 0.000 2.033 448 E HA -0.047 4.315 4.350 0.020 0.000 0.194 448 E C 1.893 178.527 176.600 0.057 0.000 0.960 448 E CA 1.105 57.532 56.400 0.044 0.000 0.842 448 E CB -0.849 28.858 29.700 0.012 0.000 0.816 448 E HN 0.068 nan 8.360 nan 0.000 0.468 449 V N -0.669 119.285 119.914 0.066 0.000 3.383 449 V HA 0.147 4.279 4.120 0.020 0.000 0.272 449 V C 1.001 177.199 176.094 0.173 0.000 1.181 449 V CA 0.692 63.046 62.300 0.090 0.000 1.171 449 V CB -1.431 30.419 31.823 0.044 0.000 0.800 449 V HN 0.508 nan 8.190 nan 0.000 0.515 450 G N 0.443 109.354 108.800 0.185 0.000 2.562 450 G HA2 -0.217 3.755 3.960 0.020 0.000 0.250 450 G HA3 -0.217 3.755 3.960 0.020 0.000 0.250 450 G C -0.149 174.900 174.900 0.249 0.000 1.269 450 G CA -0.114 45.089 45.100 0.172 0.000 0.919 450 G HN 0.908 nan 8.290 nan 0.000 0.574 451 S N 2.646 118.402 115.700 0.093 0.000 2.601 451 S HA 0.552 5.034 4.470 0.020 0.000 0.271 451 S C -0.600 173.828 174.600 -0.288 0.000 1.305 451 S CA -0.281 57.871 58.200 -0.079 0.000 1.022 451 S CB 1.933 65.079 63.200 -0.091 0.000 0.940 451 S HN 0.685 nan 8.310 nan 0.000 0.525 452 P HA -0.014 nan 4.420 nan 0.000 0.221 452 P C 0.070 177.141 177.300 -0.382 0.000 1.150 452 P CA 0.947 63.499 63.100 -0.913 0.000 0.800 452 P CB 0.036 31.008 31.700 -1.213 0.000 0.787 453 T N 1.157 115.534 114.554 -0.294 0.000 2.841 453 T HA 0.291 4.653 4.350 0.020 0.000 0.285 453 T C -0.351 174.236 174.700 -0.188 0.000 0.991 453 T CA -0.428 61.537 62.100 -0.224 0.000 0.966 453 T CB 1.644 70.401 68.868 -0.185 0.000 0.962 453 T HN -0.020 nan 8.240 nan 0.000 0.438 454 Q N 2.715 122.360 119.800 -0.258 0.000 2.243 454 Q HA 0.647 4.999 4.340 0.020 0.000 0.252 454 Q C -0.671 175.207 176.000 -0.202 0.000 0.909 454 Q CA -0.344 55.305 55.803 -0.257 0.000 0.922 454 Q CB 2.045 30.449 28.738 -0.557 0.000 1.215 454 Q HN 0.520 nan 8.270 nan 0.000 0.427 455 M N 1.545 121.200 119.600 0.091 0.000 2.326 455 M HA 0.663 5.155 4.480 0.020 0.000 0.292 455 M C -2.009 174.542 176.300 0.419 0.000 1.081 455 M CA -0.502 54.919 55.300 0.201 0.000 0.919 455 M CB 1.968 34.628 32.600 0.100 0.000 1.634 455 M HN 0.733 nan 8.290 nan 0.000 0.451 456 A N 4.193 127.263 122.820 0.416 0.000 2.359 456 A HA 0.743 5.075 4.320 0.020 0.000 0.303 456 A C -1.573 175.972 177.584 -0.065 0.000 1.066 456 A CA -0.598 51.498 52.037 0.099 0.000 0.730 456 A CB 1.579 20.590 19.000 0.019 0.000 1.211 456 A HN 0.580 nan 8.150 nan 0.000 0.439 457 V N 2.836 122.613 119.914 -0.227 0.000 2.370 457 V HA 0.454 4.586 4.120 0.020 0.000 0.283 457 V C -0.862 175.095 176.094 -0.228 0.000 1.023 457 V CA -0.172 62.074 62.300 -0.089 0.000 0.857 457 V CB 0.701 32.510 31.823 -0.023 0.000 0.985 457 V HN 0.711 nan 8.190 nan 0.000 0.443 458 F N 5.048 125.025 119.950 0.046 0.000 2.421 458 F HA 0.643 5.180 4.527 0.017 0.000 0.337 458 F C 0.256 176.189 175.800 0.221 0.000 1.105 458 F CA -0.530 57.514 58.000 0.072 0.000 1.049 458 F CB 1.434 40.448 39.000 0.022 0.000 1.139 458 F HN 0.247 nan 8.300 nan 0.000 0.479 459 I N 3.280 124.090 120.570 0.399 0.000 2.447 459 I HA 0.194 4.376 4.170 0.020 0.000 0.287 459 I C -0.131 176.109 176.117 0.204 0.000 1.023 459 I CA -0.861 60.614 61.300 0.291 0.000 1.083 459 I CB 1.273 39.354 38.000 0.135 0.000 1.245 459 I HN 0.541 nan 8.210 nan 0.000 0.434 460 H N 6.736 125.777 119.070 -0.048 0.000 2.948 460 H HA 0.214 4.782 4.556 0.020 0.000 0.351 460 H C -0.024 175.161 175.328 -0.239 0.000 1.079 460 H CA 0.872 56.619 56.048 -0.502 0.000 1.407 460 H CB 0.906 30.402 29.762 -0.442 0.000 1.373 460 H HN 0.551 nan 8.280 nan 0.000 0.605 461 R N 0.000 120.444 120.500 -0.093 0.000 2.786 461 R HA 0.000 4.352 4.340 0.020 0.000 0.208 461 R CA 0.000 56.117 56.100 0.028 0.000 0.921 461 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535