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 3omm_1_C DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.267 176.300 -0.055 0.000 1.140 247 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 247 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 248 E N 1.174 121.345 120.200 -0.048 0.000 2.314 248 E HA 0.555 4.905 4.350 0.001 0.000 0.272 248 E C -1.723 174.852 176.600 -0.041 0.000 0.884 248 E CA -0.496 55.877 56.400 -0.046 0.000 0.753 248 E CB 2.439 32.118 29.700 -0.036 0.000 1.213 248 E HN 0.462 nan 8.360 nan 0.000 0.432 249 L N 2.369 123.568 121.223 -0.040 0.000 2.461 249 L HA 0.146 4.486 4.340 0.001 0.000 0.272 249 L C 0.979 177.832 176.870 -0.028 0.000 1.197 249 L CA 0.073 54.892 54.840 -0.036 0.000 0.836 249 L CB 0.345 42.381 42.059 -0.038 0.000 1.105 249 L HN 0.639 nan 8.230 nan 0.000 0.477 250 T N -0.860 113.678 114.554 -0.026 0.000 2.874 250 T HA 0.255 4.605 4.350 0.001 0.000 0.281 250 T C -1.829 172.861 174.700 -0.017 0.000 0.994 250 T CA -1.774 60.314 62.100 -0.019 0.000 1.015 250 T CB 1.284 70.141 68.868 -0.018 0.000 1.028 250 T HN 0.344 nan 8.240 nan 0.000 0.523 251 P HA -0.099 nan 4.420 nan 0.000 0.216 251 P C 0.959 178.256 177.300 -0.006 0.000 1.154 251 P CA 1.123 64.222 63.100 -0.001 0.000 0.865 251 P CB -0.041 31.662 31.700 0.006 0.000 0.789 252 D N -1.253 119.140 120.400 -0.011 0.000 2.219 252 D HA -0.129 4.511 4.640 0.001 0.000 0.205 252 D C 2.089 178.376 176.300 -0.022 0.000 0.970 252 D CA 0.946 54.937 54.000 -0.015 0.000 0.851 252 D CB -0.435 40.354 40.800 -0.017 0.000 0.943 252 D HN 0.313 nan 8.370 nan 0.000 0.488 253 Q N -0.243 119.541 119.800 -0.027 0.000 2.123 253 Q HA -0.149 4.191 4.340 0.001 0.000 0.199 253 Q C 2.019 177.980 176.000 -0.065 0.000 0.966 253 Q CA 0.874 56.657 55.803 -0.033 0.000 0.845 253 Q CB 0.013 28.733 28.738 -0.031 0.000 0.907 253 Q HN 0.132 nan 8.270 nan 0.000 0.439 254 Q N 0.023 119.769 119.800 -0.091 0.000 2.124 254 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 254 Q C 1.778 177.640 176.000 -0.230 0.000 0.977 254 Q CA 1.949 57.628 55.803 -0.208 0.000 0.850 254 Q CB -0.096 28.573 28.738 -0.116 0.000 0.901 254 Q HN 0.294 nan 8.270 nan 0.000 0.429 255 T N 0.520 115.049 114.554 -0.042 0.000 2.777 255 T HA -0.113 4.237 4.350 0.001 0.000 0.266 255 T C 1.495 176.242 174.700 0.078 0.000 1.040 255 T CA 1.077 63.209 62.100 0.054 0.000 1.141 255 T CB -0.274 68.618 68.868 0.040 0.000 0.868 255 T HN 0.199 nan 8.240 nan 0.000 0.444 256 L N 0.969 122.210 121.223 0.029 0.000 2.056 256 L HA 0.133 4.473 4.340 0.001 0.000 0.207 256 L C 2.106 179.050 176.870 0.124 0.000 1.078 256 L CA 1.342 56.226 54.840 0.074 0.000 0.749 256 L CB -1.077 40.998 42.059 0.028 0.000 0.901 256 L HN 0.125 nan 8.230 nan 0.000 0.433 257 L N -0.347 120.885 121.223 0.015 0.000 1.955 257 L HA -0.266 4.074 4.340 0.001 0.000 0.213 257 L C 2.690 179.610 176.870 0.084 0.000 1.072 257 L CA 2.022 56.860 54.840 -0.003 0.000 0.755 257 L CB -1.239 40.738 42.059 -0.136 0.000 0.888 257 L HN 0.407 nan 8.230 nan 0.000 0.432 258 H N -1.519 117.630 119.070 0.131 0.000 2.390 258 H HA -0.224 4.333 4.556 0.000 0.000 0.298 258 H C 2.071 177.488 175.328 0.149 0.000 1.106 258 H CA 1.889 58.012 56.048 0.124 0.000 1.297 258 H CB -0.816 29.012 29.762 0.110 0.000 1.375 258 H HN 0.487 nan 8.280 nan 0.000 0.509 259 F N 0.865 120.913 119.950 0.163 0.000 2.146 259 F HA -0.074 4.453 4.527 0.000 0.000 0.298 259 F C 2.406 178.274 175.800 0.113 0.000 1.096 259 F CA 0.775 58.842 58.000 0.111 0.000 1.275 259 F CB -0.398 38.642 39.000 0.066 0.000 1.008 259 F HN -0.024 nan 8.300 nan 0.000 0.480 260 I N -0.421 120.258 120.570 0.183 0.000 2.315 260 I HA -0.307 3.863 4.170 0.001 0.000 0.248 260 I C 2.188 178.426 176.117 0.202 0.000 1.117 260 I CA 0.690 62.076 61.300 0.143 0.000 1.404 260 I CB -0.309 37.809 38.000 0.197 0.000 1.071 260 I HN 0.160 nan 8.210 nan 0.000 0.419 261 M N 0.082 119.789 119.600 0.179 0.000 2.080 261 M HA -0.226 4.255 4.480 0.001 0.000 0.260 261 M C 1.854 178.249 176.300 0.159 0.000 1.068 261 M CA 1.811 57.229 55.300 0.197 0.000 1.109 261 M CB -1.409 31.305 32.600 0.190 0.000 1.342 261 M HN 0.153 nan 8.290 nan 0.000 0.405 262 D N -0.369 120.066 120.400 0.058 0.000 2.117 262 D HA -0.120 4.521 4.640 0.001 0.000 0.197 262 D C 2.197 178.473 176.300 -0.040 0.000 0.987 262 D CA 1.498 55.489 54.000 -0.016 0.000 0.829 262 D CB -0.378 40.380 40.800 -0.071 0.000 0.961 262 D HN 0.290 nan 8.370 nan 0.000 0.460 263 S N -1.073 114.579 115.700 -0.081 0.000 2.368 263 S HA -0.184 4.286 4.470 0.001 0.000 0.224 263 S C 1.922 176.693 174.600 0.284 0.000 1.029 263 S CA 0.526 58.738 58.200 0.021 0.000 0.988 263 S CB -0.347 62.788 63.200 -0.108 0.000 0.838 263 S HN 0.281 nan 8.310 nan 0.000 0.462 264 Y N 2.398 122.825 120.300 0.213 0.000 2.373 264 Y HA 0.131 4.681 4.550 0.001 0.000 0.293 264 Y C 1.930 177.797 175.900 -0.054 0.000 1.129 264 Y CA 1.292 59.388 58.100 -0.006 0.000 1.226 264 Y CB -0.256 38.200 38.460 -0.007 0.000 1.000 264 Y HN 0.303 nan 8.280 nan 0.000 0.549 265 N N 0.323 119.052 118.700 0.047 0.000 2.521 265 N HA -0.079 4.661 4.740 0.001 0.000 0.188 265 N C 0.674 176.131 175.510 -0.089 0.000 1.146 265 N CA 0.633 53.664 53.050 -0.032 0.000 0.893 265 N CB -0.062 38.443 38.487 0.031 0.000 0.975 265 N HN 0.404 nan 8.380 nan 0.000 0.451 266 K N 0.874 121.216 120.400 -0.097 0.000 2.546 266 K HA 0.074 4.394 4.320 0.001 0.000 0.198 266 K C 0.204 176.717 176.600 -0.145 0.000 1.028 266 K CA 0.149 56.379 56.287 -0.096 0.000 1.150 266 K CB 0.183 32.643 32.500 -0.066 0.000 0.876 266 K HN 0.367 nan 8.250 nan 0.000 0.508 267 Q N 1.343 121.015 119.800 -0.213 0.000 2.259 267 Q HA 0.157 4.498 4.340 0.001 0.000 0.246 267 Q C 0.002 175.903 176.000 -0.165 0.000 0.920 267 Q CA -0.510 55.148 55.803 -0.241 0.000 0.895 267 Q CB 1.570 30.071 28.738 -0.396 0.000 1.220 267 Q HN 0.151 nan 8.270 nan 0.000 0.439 268 R N 1.880 122.298 120.500 -0.137 0.000 2.585 268 R HA -0.004 4.336 4.340 0.001 0.000 0.275 268 R C -0.208 176.033 176.300 -0.098 0.000 1.018 268 R CA -0.252 55.788 56.100 -0.101 0.000 1.072 268 R CB 0.381 30.629 30.300 -0.087 0.000 0.953 268 R HN 0.541 nan 8.270 nan 0.000 0.419 269 M N 8.154 127.709 119.600 -0.075 0.000 2.269 269 M HA 0.092 4.573 4.480 0.001 0.000 0.350 269 M C -1.736 174.529 176.300 -0.058 0.000 1.429 269 M CA -1.591 53.670 55.300 -0.064 0.000 1.063 269 M CB 1.126 33.700 32.600 -0.044 0.000 1.841 269 M HN 0.545 nan 8.290 nan 0.000 0.455 270 P HA -0.226 nan 4.420 nan 0.000 0.220 270 P C 0.851 178.134 177.300 -0.030 0.000 1.148 270 P CA 1.324 64.391 63.100 -0.056 0.000 0.803 270 P CB -0.129 31.529 31.700 -0.070 0.000 0.782 271 Q N 0.492 120.278 119.800 -0.023 0.000 2.181 271 Q HA -0.216 4.124 4.340 0.001 0.000 0.205 271 Q C 2.341 178.343 176.000 0.003 0.000 0.980 271 Q CA 1.594 57.394 55.803 -0.005 0.000 0.862 271 Q CB -0.196 28.539 28.738 -0.005 0.000 0.905 271 Q HN 0.345 nan 8.270 nan 0.000 0.429 272 E N -0.090 120.105 120.200 -0.008 0.000 2.072 272 E HA -0.194 4.157 4.350 0.001 0.000 0.191 272 E C 1.820 178.422 176.600 0.002 0.000 0.985 272 E CA 1.156 57.553 56.400 -0.005 0.000 0.801 272 E CB -0.098 29.590 29.700 -0.020 0.000 0.750 272 E HN 0.426 nan 8.360 nan 0.000 0.452 273 I N 1.249 121.815 120.570 -0.006 0.000 2.233 273 I HA -0.209 3.961 4.170 0.001 0.000 0.243 273 I C 2.769 178.908 176.117 0.037 0.000 1.093 273 I CA 1.721 63.023 61.300 0.003 0.000 1.380 273 I CB -0.354 37.636 38.000 -0.017 0.000 1.067 273 I HN 0.270 nan 8.210 nan 0.000 0.413 274 T N -2.165 112.411 114.554 0.037 0.000 3.055 274 T HA -0.027 4.323 4.350 0.001 0.000 0.265 274 T C 1.747 176.484 174.700 0.062 0.000 1.111 274 T CA 0.873 63.007 62.100 0.057 0.000 1.118 274 T CB -0.345 68.550 68.868 0.045 0.000 0.909 274 T HN 0.142 nan 8.240 nan 0.000 0.501 275 N N 1.659 120.390 118.700 0.052 0.000 2.080 275 N HA 0.012 4.752 4.740 0.001 0.000 0.189 275 N C 1.757 177.310 175.510 0.072 0.000 1.036 275 N CA 1.157 54.238 53.050 0.052 0.000 0.846 275 N CB -0.343 38.167 38.487 0.040 0.000 1.015 275 N HN 0.468 nan 8.380 nan 0.000 0.423 276 K N 0.497 120.952 120.400 0.092 0.000 2.103 276 K HA -0.064 4.256 4.320 0.001 0.000 0.207 276 K C 1.907 178.669 176.600 0.271 0.000 1.048 276 K CA 0.971 57.355 56.287 0.161 0.000 0.930 276 K CB -0.125 32.435 32.500 0.100 0.000 0.716 276 K HN 0.154 nan 8.250 nan 0.000 0.444 277 I N 0.810 121.503 120.570 0.204 0.000 2.233 277 I HA -0.266 3.904 4.170 0.001 0.000 0.243 277 I C 2.143 178.342 176.117 0.136 0.000 1.093 277 I CA 0.962 62.403 61.300 0.235 0.000 1.380 277 I CB -0.115 37.999 38.000 0.191 0.000 1.067 277 I HN 0.113 nan 8.210 nan 0.000 0.413 278 L N 0.484 121.746 121.223 0.065 0.000 2.217 278 L HA -0.153 4.187 4.340 0.001 0.000 0.211 278 L C 2.532 179.369 176.870 -0.054 0.000 1.107 278 L CA 0.945 55.773 54.840 -0.020 0.000 0.783 278 L CB -0.450 41.566 42.059 -0.072 0.000 0.919 278 L HN 0.228 nan 8.230 nan 0.000 0.442 279 K N 1.017 121.406 120.400 -0.017 0.000 1.965 279 K HA -0.137 4.183 4.320 0.001 0.000 0.214 279 K C 0.453 176.993 176.600 -0.100 0.000 1.046 279 K CA 1.384 57.649 56.287 -0.038 0.000 0.944 279 K CB 0.220 32.729 32.500 0.015 0.000 0.726 279 K HN 0.429 nan 8.250 nan 0.000 0.441 280 E N -1.109 118.981 120.200 -0.184 0.000 2.392 280 E HA 0.575 4.925 4.350 0.001 0.000 0.269 280 E C -1.676 174.558 176.600 -0.611 0.000 0.924 280 E CA -1.218 54.959 56.400 -0.371 0.000 0.784 280 E CB 1.793 31.245 29.700 -0.413 0.000 1.292 280 E HN 0.199 nan 8.360 nan 0.000 0.447 281 A N 1.442 123.956 122.820 -0.510 0.000 2.306 281 A HA 0.645 4.965 4.320 0.001 0.000 0.314 281 A C -1.213 176.041 177.584 -0.550 0.000 1.164 281 A CA -0.527 51.278 52.037 -0.386 0.000 0.822 281 A CB 0.003 18.915 19.000 -0.147 0.000 1.130 281 A HN 0.463 nan 8.150 nan 0.000 0.496 282 F N 0.435 120.425 119.950 0.067 0.000 2.594 282 F HA 0.566 5.093 4.527 0.000 0.000 0.335 282 F C 1.206 177.060 175.800 0.090 0.000 1.058 282 F CA -0.231 57.813 58.000 0.074 0.000 0.981 282 F CB 1.603 40.654 39.000 0.086 0.000 1.289 282 F HN 0.674 nan 8.300 nan 0.000 0.490 283 S N 0.398 116.271 115.700 0.288 0.000 2.641 283 S HA 0.521 4.991 4.470 0.001 0.000 0.261 283 S C 1.034 175.792 174.600 0.263 0.000 1.257 283 S CA -0.202 58.122 58.200 0.206 0.000 0.983 283 S CB 0.888 64.180 63.200 0.154 0.000 0.990 283 S HN 0.813 nan 8.310 nan 0.000 0.572 284 A N 0.426 123.392 122.820 0.243 0.000 1.898 284 A HA -0.056 4.265 4.320 0.001 0.000 0.216 284 A C 2.178 180.025 177.584 0.437 0.000 1.181 284 A CA 1.237 53.500 52.037 0.376 0.000 0.620 284 A CB -0.951 18.209 19.000 0.266 0.000 0.819 284 A HN 0.852 nan 8.150 nan 0.000 0.442 285 E N 0.014 120.360 120.200 0.243 0.000 2.153 285 E HA -0.184 4.166 4.350 0.001 0.000 0.194 285 E C 1.858 178.547 176.600 0.149 0.000 0.988 285 E CA 1.348 57.843 56.400 0.159 0.000 0.811 285 E CB -0.236 29.504 29.700 0.068 0.000 0.746 285 E HN 0.782 nan 8.360 nan 0.000 0.466 286 E N 0.418 120.709 120.200 0.152 0.000 2.152 286 E HA -0.080 4.270 4.350 0.001 0.000 0.192 286 E C 1.852 178.455 176.600 0.006 0.000 0.983 286 E CA 0.386 56.829 56.400 0.072 0.000 0.818 286 E CB 0.073 29.863 29.700 0.151 0.000 0.758 286 E HN 0.127 nan 8.360 nan 0.000 0.467 287 N N 0.344 119.142 118.700 0.163 0.000 2.216 287 N HA -0.110 4.631 4.740 0.001 0.000 0.183 287 N C 1.521 177.050 175.510 0.031 0.000 1.017 287 N CA 0.620 53.781 53.050 0.185 0.000 0.861 287 N CB -0.223 38.539 38.487 0.458 0.000 0.986 287 N HN 0.099 nan 8.380 nan 0.000 0.428 288 F N 1.672 121.515 119.950 -0.179 0.000 2.216 288 F HA -0.015 4.512 4.527 0.001 0.000 0.300 288 F C 2.091 177.677 175.800 -0.357 0.000 1.085 288 F CA 0.839 58.480 58.000 -0.599 0.000 1.326 288 F CB -0.164 38.492 39.000 -0.573 0.000 1.027 288 F HN -0.042 nan 8.300 nan 0.000 0.497 289 L N -0.486 120.621 121.223 -0.192 0.000 2.044 289 L HA -0.180 4.160 4.340 0.001 0.000 0.205 289 L C 2.380 179.097 176.870 -0.255 0.000 1.075 289 L CA 1.137 55.846 54.840 -0.218 0.000 0.747 289 L CB -0.442 41.550 42.059 -0.111 0.000 0.903 289 L HN 0.108 nan 8.230 nan 0.000 0.435 290 I N -0.514 119.915 120.570 -0.234 0.000 2.264 290 I HA -0.349 3.822 4.170 0.001 0.000 0.248 290 I C 2.454 178.443 176.117 -0.215 0.000 1.111 290 I CA 1.068 62.234 61.300 -0.223 0.000 1.382 290 I CB -0.225 37.634 38.000 -0.235 0.000 1.060 290 I HN 0.315 nan 8.210 nan 0.000 0.418 291 L N 0.922 121.978 121.223 -0.279 0.000 2.005 291 L HA -0.190 4.150 4.340 0.001 0.000 0.207 291 L C 2.830 179.527 176.870 -0.289 0.000 1.072 291 L CA 2.697 57.363 54.840 -0.290 0.000 0.744 291 L CB -0.921 40.868 42.059 -0.451 0.000 0.895 291 L HN 0.427 nan 8.230 nan 0.000 0.433 292 T N -3.184 111.111 114.554 -0.432 0.000 2.881 292 T HA -0.213 4.138 4.350 0.001 0.000 0.270 292 T C 1.780 176.324 174.700 -0.259 0.000 1.068 292 T CA 1.221 63.114 62.100 -0.345 0.000 1.131 292 T CB -0.319 68.302 68.868 -0.412 0.000 0.871 292 T HN 0.386 nan 8.240 nan 0.000 0.479 293 E N 1.027 121.091 120.200 -0.227 0.000 2.028 293 E HA -0.092 4.259 4.350 0.001 0.000 0.190 293 E C 2.246 178.754 176.600 -0.154 0.000 0.984 293 E CA 1.083 57.378 56.400 -0.175 0.000 0.800 293 E CB -0.262 29.343 29.700 -0.158 0.000 0.758 293 E HN 0.446 nan 8.360 nan 0.000 0.448 294 M N 0.288 119.801 119.600 -0.145 0.000 2.213 294 M HA -0.108 4.372 4.480 0.001 0.000 0.263 294 M C 2.332 178.574 176.300 -0.096 0.000 1.062 294 M CA 1.339 56.572 55.300 -0.111 0.000 1.105 294 M CB -0.824 31.713 32.600 -0.104 0.000 1.385 294 M HN 0.131 nan 8.290 nan 0.000 0.417 295 A N -0.333 122.408 122.820 -0.132 0.000 1.930 295 A HA -0.068 4.253 4.320 0.001 0.000 0.215 295 A C 2.281 179.728 177.584 -0.228 0.000 1.176 295 A CA 1.739 53.690 52.037 -0.144 0.000 0.632 295 A CB -0.861 18.033 19.000 -0.177 0.000 0.819 295 A HN 0.411 nan 8.150 nan 0.000 0.445 296 T N 0.418 114.815 114.554 -0.261 0.000 2.708 296 T HA -0.157 4.193 4.350 0.001 0.000 0.266 296 T C 1.984 176.582 174.700 -0.169 0.000 1.037 296 T CA 1.737 63.691 62.100 -0.244 0.000 1.146 296 T CB -0.422 68.319 68.868 -0.213 0.000 0.865 296 T HN 0.676 nan 8.240 nan 0.000 0.435 297 N N 0.883 119.505 118.700 -0.131 0.000 2.084 297 N HA -0.191 4.549 4.740 0.001 0.000 0.190 297 N C 1.845 177.291 175.510 -0.107 0.000 1.030 297 N CA 1.658 54.643 53.050 -0.110 0.000 0.849 297 N CB -0.445 37.985 38.487 -0.094 0.000 1.012 297 N HN 0.493 nan 8.380 nan 0.000 0.423 298 H N 0.037 119.015 119.070 -0.153 0.000 2.319 298 H HA -0.101 4.455 4.556 0.001 0.000 0.297 298 H C 1.798 177.045 175.328 -0.134 0.000 1.097 298 H CA 2.007 57.969 56.048 -0.144 0.000 1.285 298 H CB -0.275 29.406 29.762 -0.134 0.000 1.368 298 H HN 0.144 nan 8.280 nan 0.000 0.495 299 V N 1.563 121.366 119.914 -0.184 0.000 2.287 299 V HA -0.303 3.817 4.120 0.001 0.000 0.248 299 V C 2.734 178.695 176.094 -0.221 0.000 1.053 299 V CA 2.224 64.396 62.300 -0.213 0.000 1.027 299 V CB -0.639 31.072 31.823 -0.188 0.000 0.646 299 V HN 0.481 nan 8.190 nan 0.000 0.447 300 Q N -0.534 119.154 119.800 -0.186 0.000 2.061 300 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 300 Q C 2.330 178.237 176.000 -0.156 0.000 0.984 300 Q CA 1.902 57.616 55.803 -0.149 0.000 0.846 300 Q CB -0.410 28.253 28.738 -0.125 0.000 0.902 300 Q HN 0.546 nan 8.270 nan 0.000 0.421 301 V N 0.899 120.695 119.914 -0.197 0.000 2.515 301 V HA -0.219 3.902 4.120 0.001 0.000 0.250 301 V C 2.093 178.068 176.094 -0.198 0.000 1.058 301 V CA 1.164 63.347 62.300 -0.195 0.000 1.064 301 V CB -0.431 31.256 31.823 -0.227 0.000 0.675 301 V HN 0.286 nan 8.190 nan 0.000 0.461 302 L N 0.077 121.118 121.223 -0.303 0.000 2.027 302 L HA -0.090 4.250 4.340 0.001 0.000 0.206 302 L C 2.393 179.210 176.870 -0.088 0.000 1.074 302 L CA 1.897 56.601 54.840 -0.227 0.000 0.745 302 L CB -0.553 41.307 42.059 -0.332 0.000 0.898 302 L HN 0.145 nan 8.230 nan 0.000 0.433 303 V N -0.320 119.523 119.914 -0.118 0.000 2.392 303 V HA -0.241 3.879 4.120 0.001 0.000 0.249 303 V C 2.682 178.719 176.094 -0.095 0.000 1.059 303 V CA 1.688 63.923 62.300 -0.109 0.000 1.051 303 V CB -0.731 31.038 31.823 -0.090 0.000 0.658 303 V HN 0.434 nan 8.190 nan 0.000 0.455 304 E N -0.340 119.821 120.200 -0.064 0.000 2.051 304 E HA -0.196 4.154 4.350 0.001 0.000 0.192 304 E C 1.981 178.575 176.600 -0.010 0.000 0.991 304 E CA 1.372 57.749 56.400 -0.039 0.000 0.799 304 E CB -0.457 29.222 29.700 -0.035 0.000 0.748 304 E HN 0.618 nan 8.360 nan 0.000 0.449 305 F N 1.719 121.589 119.950 -0.133 0.000 2.134 305 F HA -0.209 4.318 4.527 0.000 0.000 0.299 305 F C 2.266 177.990 175.800 -0.126 0.000 1.097 305 F CA 1.786 59.724 58.000 -0.103 0.000 1.264 305 F CB -0.412 38.546 39.000 -0.071 0.000 1.001 305 F HN -0.050 nan 8.300 nan 0.000 0.479 306 T N 1.641 116.094 114.554 -0.169 0.000 2.708 306 T HA -0.220 4.131 4.350 0.001 0.000 0.266 306 T C 1.916 176.231 174.700 -0.641 0.000 1.037 306 T CA 1.914 63.719 62.100 -0.492 0.000 1.146 306 T CB -0.381 68.169 68.868 -0.531 0.000 0.865 306 T HN 0.423 nan 8.240 nan 0.000 0.435 307 K N 1.466 121.643 120.400 -0.372 0.000 2.209 307 K HA -0.037 4.283 4.320 0.001 0.000 0.204 307 K C 1.915 178.512 176.600 -0.005 0.000 1.048 307 K CA 1.123 57.347 56.287 -0.106 0.000 0.940 307 K CB -0.170 32.344 32.500 0.023 0.000 0.729 307 K HN 0.220 nan 8.250 nan 0.000 0.451 308 K N 1.007 121.364 120.400 -0.071 0.000 2.432 308 K HA 0.112 4.433 4.320 0.001 0.000 0.196 308 K C 0.461 177.104 176.600 0.073 0.000 1.038 308 K CA 0.049 56.356 56.287 0.034 0.000 0.986 308 K CB -0.117 32.354 32.500 -0.048 0.000 0.782 308 K HN 0.150 nan 8.250 nan 0.000 0.485 309 L N 3.094 124.254 121.223 -0.105 0.000 2.513 309 L HA 0.044 4.384 4.340 0.001 0.000 0.272 309 L C -2.195 174.730 176.870 0.091 0.000 1.187 309 L CA -1.797 53.007 54.840 -0.060 0.000 0.895 309 L CB -0.076 41.910 42.059 -0.123 0.000 1.147 309 L HN -0.199 nan 8.230 nan 0.000 0.483 310 P HA 0.028 nan 4.420 nan 0.000 0.262 310 P C 0.784 178.121 177.300 0.061 0.000 1.199 310 P CA 0.787 63.908 63.100 0.035 0.000 0.763 310 P CB 0.777 32.465 31.700 -0.021 0.000 0.790 311 G N 3.114 111.949 108.800 0.059 0.000 2.241 311 G HA2 -0.392 3.568 3.960 0.001 0.000 0.244 311 G HA3 -0.392 3.568 3.960 0.001 0.000 0.244 311 G C 0.916 175.855 174.900 0.064 0.000 0.998 311 G CA 0.187 45.315 45.100 0.047 0.000 0.621 311 G HN 0.483 nan 8.290 nan 0.000 0.519 312 F N 1.529 121.483 119.950 0.007 0.000 2.087 312 F HA -0.115 4.413 4.527 0.001 0.000 0.299 312 F C 2.654 178.470 175.800 0.027 0.000 1.100 312 F CA 2.888 60.897 58.000 0.015 0.000 1.226 312 F CB -0.073 38.929 39.000 0.003 0.000 0.983 312 F HN 0.350 nan 8.300 nan 0.000 0.479 313 Q N -0.903 118.974 119.800 0.128 0.000 2.488 313 Q HA -0.088 4.252 4.340 0.001 0.000 0.211 313 Q C 1.646 177.642 176.000 -0.007 0.000 0.967 313 Q CA 1.272 57.115 55.803 0.067 0.000 0.926 313 Q CB -0.168 28.659 28.738 0.148 0.000 0.992 313 Q HN 0.531 nan 8.270 nan 0.000 0.506 314 T N -2.591 111.938 114.554 -0.041 0.000 3.169 314 T HA 0.233 4.584 4.350 0.001 0.000 0.250 314 T C 0.432 175.081 174.700 -0.085 0.000 1.111 314 T CA -0.158 61.915 62.100 -0.045 0.000 1.010 314 T CB -0.031 68.820 68.868 -0.029 0.000 0.984 314 T HN -0.019 nan 8.240 nan 0.000 0.537 315 L N 1.464 122.592 121.223 -0.159 0.000 2.360 315 L HA 0.481 4.822 4.340 0.001 0.000 0.271 315 L C 0.273 177.076 176.870 -0.113 0.000 1.057 315 L CA -1.223 53.508 54.840 -0.181 0.000 0.803 315 L CB 0.827 42.681 42.059 -0.343 0.000 1.207 315 L HN 0.077 nan 8.230 nan 0.000 0.445 316 D N 0.216 120.567 120.400 -0.082 0.000 2.531 316 D HA -0.098 4.543 4.640 0.001 0.000 0.239 316 D C 1.300 177.619 176.300 0.031 0.000 1.144 316 D CA 0.723 54.698 54.000 -0.042 0.000 0.869 316 D CB 0.516 41.296 40.800 -0.033 0.000 1.160 316 D HN 0.453 nan 8.370 nan 0.000 0.484 317 H N 2.592 121.620 119.070 -0.070 0.000 2.353 317 H HA -0.150 4.407 4.556 0.001 0.000 0.298 317 H C 1.348 176.657 175.328 -0.033 0.000 1.103 317 H CA 1.350 57.368 56.048 -0.050 0.000 1.293 317 H CB 0.491 30.235 29.762 -0.029 0.000 1.372 317 H HN 0.624 nan 8.280 nan 0.000 0.501 318 E N 0.163 120.421 120.200 0.098 0.000 2.150 318 E HA -0.133 4.217 4.350 0.001 0.000 0.193 318 E C 1.528 178.151 176.600 0.037 0.000 0.985 318 E CA 0.815 57.242 56.400 0.044 0.000 0.814 318 E CB 0.109 29.823 29.700 0.023 0.000 0.752 318 E HN 0.485 nan 8.360 nan 0.000 0.466 319 D N 0.819 121.236 120.400 0.028 0.000 2.149 319 D HA -0.110 4.531 4.640 0.001 0.000 0.201 319 D C 1.899 178.217 176.300 0.029 0.000 0.972 319 D CA 0.793 54.809 54.000 0.027 0.000 0.835 319 D CB -0.132 40.665 40.800 -0.005 0.000 0.966 319 D HN 0.153 nan 8.370 nan 0.000 0.476 320 Q N -0.048 119.734 119.800 -0.031 0.000 2.112 320 Q HA -0.142 4.198 4.340 0.001 0.000 0.206 320 Q C 2.067 178.190 176.000 0.205 0.000 0.987 320 Q CA 0.799 56.608 55.803 0.009 0.000 0.858 320 Q CB 0.054 28.737 28.738 -0.092 0.000 0.905 320 Q HN 0.318 nan 8.270 nan 0.000 0.420 321 I N 0.269 120.902 120.570 0.105 0.000 2.252 321 I HA -0.180 3.991 4.170 0.001 0.000 0.245 321 I C 2.288 178.465 176.117 0.100 0.000 1.102 321 I CA 1.162 62.513 61.300 0.085 0.000 1.385 321 I CB -1.278 36.739 38.000 0.030 0.000 1.064 321 I HN 0.119 nan 8.210 nan 0.000 0.414 322 A N 0.656 123.539 122.820 0.105 0.000 2.015 322 A HA -0.085 4.236 4.320 0.001 0.000 0.219 322 A C 2.367 180.048 177.584 0.162 0.000 1.163 322 A CA 0.929 53.053 52.037 0.146 0.000 0.646 322 A CB -0.569 18.540 19.000 0.181 0.000 0.806 322 A HN 0.378 nan 8.150 nan 0.000 0.448 323 L N -1.056 120.274 121.223 0.177 0.000 2.109 323 L HA -0.092 4.248 4.340 0.001 0.000 0.207 323 L C 2.481 179.459 176.870 0.181 0.000 1.086 323 L CA 0.784 55.746 54.840 0.204 0.000 0.760 323 L CB -0.412 41.830 42.059 0.306 0.000 0.910 323 L HN 0.361 nan 8.230 nan 0.000 0.437 324 L N -0.631 120.694 121.223 0.171 0.000 2.072 324 L HA -0.160 4.180 4.340 0.001 0.000 0.205 324 L C 2.755 179.682 176.870 0.095 0.000 1.079 324 L CA 1.074 55.978 54.840 0.106 0.000 0.752 324 L CB -0.371 41.736 42.059 0.080 0.000 0.906 324 L HN 0.147 nan 8.230 nan 0.000 0.436 325 K N -0.020 120.441 120.400 0.102 0.000 2.057 325 K HA -0.127 4.193 4.320 0.001 0.000 0.207 325 K C 1.985 178.661 176.600 0.125 0.000 1.049 325 K CA 1.561 57.911 56.287 0.106 0.000 0.931 325 K CB -0.527 32.039 32.500 0.111 0.000 0.714 325 K HN 0.402 nan 8.250 nan 0.000 0.440 326 G N 0.531 109.411 108.800 0.134 0.000 2.484 326 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 326 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 326 G C 1.489 176.459 174.900 0.117 0.000 1.130 326 G CA 1.106 46.280 45.100 0.124 0.000 0.784 326 G HN 0.436 nan 8.290 nan 0.000 0.543 327 S N -0.313 115.462 115.700 0.125 0.000 2.505 327 S HA 0.488 4.959 4.470 0.001 0.000 0.216 327 S C 2.434 177.122 174.600 0.146 0.000 1.018 327 S CA 0.986 59.266 58.200 0.133 0.000 0.911 327 S CB 0.196 63.480 63.200 0.139 0.000 0.818 327 S HN 0.414 nan 8.310 nan 0.000 0.497 328 A N 2.323 125.227 122.820 0.140 0.000 1.884 328 A HA -0.064 4.256 4.320 0.001 0.000 0.219 328 A C 2.306 180.010 177.584 0.199 0.000 1.197 328 A CA 2.279 54.420 52.037 0.173 0.000 0.637 328 A CB -1.360 17.726 19.000 0.143 0.000 0.827 328 A HN 0.461 nan 8.150 nan 0.000 0.450 329 V N -0.159 119.835 119.914 0.133 0.000 2.307 329 V HA -0.252 3.869 4.120 0.001 0.000 0.245 329 V C 2.395 178.574 176.094 0.142 0.000 1.045 329 V CA 2.252 64.574 62.300 0.036 0.000 1.024 329 V CB -0.945 30.775 31.823 -0.172 0.000 0.651 329 V HN 0.650 nan 8.190 nan 0.000 0.449 330 E N 0.426 120.739 120.200 0.188 0.000 2.110 330 E HA -0.191 4.159 4.350 0.001 0.000 0.193 330 E C 2.298 179.031 176.600 0.221 0.000 0.988 330 E CA 1.309 57.846 56.400 0.229 0.000 0.804 330 E CB -0.322 29.480 29.700 0.170 0.000 0.745 330 E HN 0.605 nan 8.360 nan 0.000 0.458 331 A N 1.415 124.351 122.820 0.194 0.000 1.930 331 A HA -0.163 4.157 4.320 0.001 0.000 0.217 331 A C 2.136 179.768 177.584 0.080 0.000 1.175 331 A CA 1.322 53.488 52.037 0.215 0.000 0.627 331 A CB -0.477 18.691 19.000 0.280 0.000 0.815 331 A HN 0.289 nan 8.150 nan 0.000 0.443 332 M N -1.657 117.856 119.600 -0.145 0.000 2.086 332 M HA -0.112 4.368 4.480 0.001 0.000 0.261 332 M C 1.736 177.817 176.300 -0.366 0.000 1.067 332 M CA 1.996 56.915 55.300 -0.634 0.000 1.116 332 M CB -0.290 31.930 32.600 -0.634 0.000 1.348 332 M HN 0.281 nan 8.290 nan 0.000 0.407 333 F N 0.553 120.463 119.950 -0.067 0.000 2.186 333 F HA -0.159 4.368 4.527 0.000 0.000 0.299 333 F C 2.125 178.037 175.800 0.186 0.000 1.090 333 F CA 1.243 59.254 58.000 0.019 0.000 1.307 333 F CB -0.977 37.967 39.000 -0.093 0.000 1.019 333 F HN 0.211 nan 8.300 nan 0.000 0.489 334 L N 0.373 121.827 121.223 0.385 0.000 2.046 334 L HA -0.163 4.178 4.340 0.001 0.000 0.208 334 L C 2.526 179.505 176.870 0.182 0.000 1.077 334 L CA 1.665 56.742 54.840 0.394 0.000 0.747 334 L CB -0.672 41.606 42.059 0.365 0.000 0.896 334 L HN -0.045 nan 8.230 nan 0.000 0.432 335 R N -0.475 120.062 120.500 0.061 0.000 2.081 335 R HA -0.072 4.268 4.340 0.001 0.000 0.235 335 R C 2.221 178.431 176.300 -0.150 0.000 1.131 335 R CA 1.949 58.012 56.100 -0.061 0.000 0.960 335 R CB -0.923 29.318 30.300 -0.098 0.000 0.856 335 R HN 0.467 nan 8.270 nan 0.000 0.436 336 S N 0.138 115.741 115.700 -0.162 0.000 2.383 336 S HA -0.045 4.425 4.470 0.001 0.000 0.227 336 S C 1.911 176.234 174.600 -0.461 0.000 1.026 336 S CA 1.022 59.074 58.200 -0.248 0.000 0.981 336 S CB -0.326 62.770 63.200 -0.174 0.000 0.818 336 S HN 0.553 nan 8.310 nan 0.000 0.472 337 A N 1.397 123.976 122.820 -0.402 0.000 1.930 337 A HA -0.131 4.190 4.320 0.001 0.000 0.217 337 A C 2.027 179.515 177.584 -0.160 0.000 1.175 337 A CA 1.597 53.394 52.037 -0.401 0.000 0.627 337 A CB -0.529 18.480 19.000 0.015 0.000 0.815 337 A HN 0.597 nan 8.150 nan 0.000 0.443 338 E N 0.055 120.104 120.200 -0.251 0.000 2.031 338 E HA -0.176 4.175 4.350 0.001 0.000 0.193 338 E C 1.904 178.343 176.600 -0.268 0.000 0.994 338 E CA 1.390 57.465 56.400 -0.541 0.000 0.800 338 E CB -0.247 28.890 29.700 -0.938 0.000 0.752 338 E HN 0.644 nan 8.360 nan 0.000 0.447 339 I N 0.433 120.887 120.570 -0.194 0.000 2.163 339 I HA -0.259 3.911 4.170 0.001 0.000 0.243 339 I C 2.402 178.499 176.117 -0.033 0.000 1.085 339 I CA 1.097 62.334 61.300 -0.105 0.000 1.347 339 I CB -0.445 37.499 38.000 -0.092 0.000 1.044 339 I HN 0.201 nan 8.210 nan 0.000 0.408 340 F N 2.245 122.086 119.950 -0.180 0.000 2.192 340 F HA -0.241 4.286 4.527 0.001 0.000 0.301 340 F C 2.186 177.975 175.800 -0.017 0.000 1.079 340 F CA 1.704 59.648 58.000 -0.095 0.000 1.303 340 F CB -0.284 38.589 39.000 -0.212 0.000 1.024 340 F HN 0.132 nan 8.300 nan 0.000 0.494 341 N N -0.017 118.711 118.700 0.046 0.000 2.353 341 N HA -0.028 4.713 4.740 0.001 0.000 0.185 341 N C -0.117 175.387 175.510 -0.011 0.000 1.098 341 N CA 0.224 53.294 53.050 0.034 0.000 0.872 341 N CB -0.000 38.584 38.487 0.161 0.000 0.970 341 N HN 0.094 nan 8.380 nan 0.000 0.467 342 K N 2.191 122.567 120.400 -0.041 0.000 2.436 342 K HA 0.074 4.394 4.320 0.001 0.000 0.282 342 K C 0.480 177.049 176.600 -0.051 0.000 1.044 342 K CA 0.201 56.467 56.287 -0.036 0.000 1.028 342 K CB 0.706 33.178 32.500 -0.047 0.000 0.919 342 K HN 0.045 nan 8.250 nan 0.000 0.474 343 K N 3.235 123.614 120.400 -0.035 0.000 2.511 343 K HA 0.039 4.359 4.320 0.001 0.000 0.280 343 K C 0.255 176.818 176.600 -0.062 0.000 1.008 343 K CA 0.384 56.642 56.287 -0.048 0.000 1.050 343 K CB 0.323 32.804 32.500 -0.033 0.000 0.889 343 K HN 0.378 nan 8.250 nan 0.000 0.484 344 L N 3.514 124.686 121.223 -0.084 0.000 2.283 344 L HA 0.459 4.799 4.340 0.001 0.000 0.259 344 L C -2.078 174.665 176.870 -0.213 0.000 1.027 344 L CA -2.437 52.333 54.840 -0.116 0.000 0.828 344 L CB 1.684 43.709 42.059 -0.057 0.000 1.380 344 L HN 0.468 nan 8.230 nan 0.000 0.425 345 P HA 0.053 nan 4.420 nan 0.000 0.270 345 P C -0.840 176.232 177.300 -0.380 0.000 1.221 345 P CA -0.189 62.599 63.100 -0.520 0.000 0.788 345 P CB 0.345 31.490 31.700 -0.926 0.000 0.904 346 S N 0.580 116.167 115.700 -0.189 0.000 2.537 346 S HA 0.341 4.811 4.470 0.001 0.000 0.286 346 S C 1.493 176.119 174.600 0.044 0.000 1.299 346 S CA 0.866 59.030 58.200 -0.059 0.000 1.067 346 S CB -0.204 62.975 63.200 -0.034 0.000 0.864 346 S HN 0.908 nan 8.310 nan 0.000 0.494 347 G N 2.099 110.933 108.800 0.058 0.000 2.320 347 G HA2 -0.310 3.650 3.960 0.001 0.000 0.242 347 G HA3 -0.310 3.650 3.960 0.001 0.000 0.242 347 G C 0.727 175.709 174.900 0.137 0.000 1.033 347 G CA 0.500 45.654 45.100 0.091 0.000 0.620 347 G HN 0.812 nan 8.290 nan 0.000 0.517 348 H N 0.640 119.690 119.070 -0.033 0.000 2.352 348 H HA -0.063 4.494 4.556 0.001 0.000 0.299 348 H C 2.858 178.156 175.328 -0.050 0.000 1.097 348 H CA 1.418 57.447 56.048 -0.032 0.000 1.311 348 H CB 0.010 29.753 29.762 -0.032 0.000 1.377 348 H HN 0.485 nan 8.280 nan 0.000 0.504 349 S N 0.196 115.926 115.700 0.050 0.000 2.402 349 S HA -0.123 4.347 4.470 0.001 0.000 0.229 349 S C 1.619 176.175 174.600 -0.074 0.000 1.021 349 S CA 1.069 59.218 58.200 -0.084 0.000 0.974 349 S CB -0.078 63.027 63.200 -0.158 0.000 0.800 349 S HN 0.458 nan 8.310 nan 0.000 0.484 350 D N 0.968 121.353 120.400 -0.025 0.000 2.149 350 D HA -0.050 4.590 4.640 0.001 0.000 0.201 350 D C 1.941 178.238 176.300 -0.006 0.000 0.972 350 D CA 0.734 54.722 54.000 -0.019 0.000 0.835 350 D CB -0.158 40.636 40.800 -0.009 0.000 0.966 350 D HN 0.257 nan 8.370 nan 0.000 0.476 351 L N 1.075 122.301 121.223 0.004 0.000 2.072 351 L HA -0.080 4.260 4.340 0.001 0.000 0.205 351 L C 2.222 179.113 176.870 0.035 0.000 1.079 351 L CA 1.070 55.911 54.840 0.002 0.000 0.752 351 L CB -0.574 41.466 42.059 -0.031 0.000 0.906 351 L HN -0.073 nan 8.230 nan 0.000 0.436 352 L N 0.025 121.278 121.223 0.050 0.000 1.990 352 L HA -0.270 4.070 4.340 0.001 0.000 0.213 352 L C 2.545 179.542 176.870 0.212 0.000 1.072 352 L CA 2.364 57.274 54.840 0.117 0.000 0.755 352 L CB -0.756 41.356 42.059 0.089 0.000 0.889 352 L HN 0.565 nan 8.230 nan 0.000 0.432 353 E N -0.771 119.543 120.200 0.191 0.000 2.058 353 E HA -0.269 4.081 4.350 0.001 0.000 0.194 353 E C 2.072 178.706 176.600 0.057 0.000 0.997 353 E CA 1.285 57.792 56.400 0.178 0.000 0.801 353 E CB -0.245 29.444 29.700 -0.019 0.000 0.746 353 E HN 0.620 nan 8.360 nan 0.000 0.450 354 A N 1.459 124.295 122.820 0.027 0.000 1.902 354 A HA -0.183 4.137 4.320 0.001 0.000 0.217 354 A C 2.201 179.835 177.584 0.085 0.000 1.181 354 A CA 1.375 53.427 52.037 0.025 0.000 0.623 354 A CB -0.473 18.532 19.000 0.008 0.000 0.818 354 A HN 0.160 nan 8.150 nan 0.000 0.443 355 R N -0.509 120.058 120.500 0.112 0.000 2.073 355 R HA -0.081 4.259 4.340 0.001 0.000 0.234 355 R C 2.043 178.467 176.300 0.208 0.000 1.134 355 R CA 1.586 57.771 56.100 0.141 0.000 0.952 355 R CB -0.786 29.596 30.300 0.136 0.000 0.850 355 R HN 0.633 nan 8.270 nan 0.000 0.433 356 I N 0.550 121.293 120.570 0.288 0.000 2.226 356 I HA -0.249 3.921 4.170 0.001 0.000 0.245 356 I C 2.556 178.867 176.117 0.323 0.000 1.100 356 I CA 1.210 62.729 61.300 0.365 0.000 1.374 356 I CB -0.255 38.063 38.000 0.530 0.000 1.057 356 I HN 0.089 nan 8.210 nan 0.000 0.413 357 R N 0.321 121.015 120.500 0.323 0.000 2.159 357 R HA -0.178 4.162 4.340 0.001 0.000 0.237 357 R C 1.266 177.630 176.300 0.107 0.000 1.131 357 R CA 1.321 57.563 56.100 0.235 0.000 0.982 357 R CB -0.407 29.974 30.300 0.135 0.000 0.868 357 R HN 0.314 nan 8.270 nan 0.000 0.453 358 N N -0.461 118.299 118.700 0.101 0.000 2.214 358 N HA -0.019 4.721 4.740 0.001 0.000 0.214 358 N C 0.910 176.465 175.510 0.074 0.000 1.132 358 N CA 0.028 53.114 53.050 0.060 0.000 0.856 358 N CB 0.507 39.032 38.487 0.064 0.000 1.020 358 N HN 0.068 nan 8.380 nan 0.000 0.509 359 S N -1.619 114.142 115.700 0.101 0.000 2.474 359 S HA 0.105 4.575 4.470 0.001 0.000 0.235 359 S C 1.584 176.221 174.600 0.062 0.000 0.997 359 S CA 0.946 59.268 58.200 0.203 0.000 0.949 359 S CB -0.068 63.346 63.200 0.357 0.000 0.766 359 S HN 0.366 nan 8.310 nan 0.000 0.517 360 G N 0.685 109.287 108.800 -0.329 0.000 2.255 360 G HA2 -0.179 3.781 3.960 0.001 0.000 0.196 360 G HA3 -0.179 3.781 3.960 0.001 0.000 0.196 360 G C 0.017 174.216 174.900 -1.170 0.000 0.998 360 G CA -0.194 44.516 45.100 -0.650 0.000 0.656 360 G HN 0.651 nan 8.290 nan 0.000 0.490 361 I N 2.727 122.473 120.570 -1.372 0.000 2.634 361 I HA 0.496 4.667 4.170 0.001 0.000 0.284 361 I C 0.759 176.710 176.117 -0.277 0.000 1.124 361 I CA -0.260 60.527 61.300 -0.854 0.000 1.417 361 I CB 0.852 38.467 38.000 -0.641 0.000 1.396 361 I HN 0.176 nan 8.210 nan 0.000 0.571 362 S N 5.058 120.740 115.700 -0.031 0.000 2.560 362 S HA -0.053 4.417 4.470 0.001 0.000 0.284 362 S C 0.741 175.327 174.600 -0.023 0.000 1.327 362 S CA -0.198 58.006 58.200 0.007 0.000 1.055 362 S CB 1.035 64.281 63.200 0.075 0.000 0.868 362 S HN 0.817 nan 8.310 nan 0.000 0.506 363 D N 1.658 122.022 120.400 -0.061 0.000 2.265 363 D HA -0.175 4.465 4.640 0.001 0.000 0.208 363 D C 1.925 178.163 176.300 -0.104 0.000 0.977 363 D CA 1.493 55.462 54.000 -0.052 0.000 0.871 363 D CB 0.085 40.862 40.800 -0.039 0.000 0.925 363 D HN 0.844 nan 8.370 nan 0.000 0.485 364 E N -0.980 119.082 120.200 -0.230 0.000 2.110 364 E HA -0.248 4.102 4.350 0.001 0.000 0.193 364 E C 1.223 177.587 176.600 -0.393 0.000 0.988 364 E CA 1.047 57.226 56.400 -0.369 0.000 0.804 364 E CB -0.510 28.876 29.700 -0.523 0.000 0.745 364 E HN 0.453 nan 8.360 nan 0.000 0.458 365 Y N 0.786 121.060 120.300 -0.042 0.000 2.475 365 Y HA 0.124 4.674 4.550 0.000 0.000 0.289 365 Y C 2.158 178.018 175.900 -0.067 0.000 1.121 365 Y CA -0.003 58.077 58.100 -0.034 0.000 1.257 365 Y CB -0.007 38.448 38.460 -0.009 0.000 1.026 365 Y HN 0.055 nan 8.280 nan 0.000 0.555 366 I N -0.578 120.023 120.570 0.053 0.000 2.179 366 I HA -0.284 3.886 4.170 0.001 0.000 0.242 366 I C 2.085 178.243 176.117 0.068 0.000 1.088 366 I CA 1.605 62.929 61.300 0.041 0.000 1.357 366 I CB -1.339 36.736 38.000 0.125 0.000 1.051 366 I HN 0.192 nan 8.210 nan 0.000 0.409 367 T N 2.512 117.106 114.554 0.066 0.000 2.555 367 T HA -0.095 4.256 4.350 0.001 0.000 0.264 367 T C -0.265 174.466 174.700 0.052 0.000 1.083 367 T CA 2.213 64.358 62.100 0.073 0.000 1.179 367 T CB -1.389 67.491 68.868 0.021 0.000 0.863 367 T HN 0.261 nan 8.240 nan 0.000 0.412 368 P HA -0.115 nan 4.420 nan 0.000 0.216 368 P C 1.636 179.023 177.300 0.145 0.000 1.150 368 P CA 1.426 64.585 63.100 0.099 0.000 0.843 368 P CB -0.234 31.530 31.700 0.106 0.000 0.787 369 M N -1.947 117.565 119.600 -0.147 0.000 2.067 369 M HA -0.145 4.336 4.480 0.001 0.000 0.260 369 M C 2.227 177.903 176.300 -1.041 0.000 1.069 369 M CA 1.907 56.714 55.300 -0.822 0.000 1.117 369 M CB -0.836 31.109 32.600 -1.092 0.000 1.334 369 M HN -0.162 nan 8.290 nan 0.000 0.407 370 F N -0.137 119.503 119.950 -0.516 0.000 2.216 370 F HA -0.165 4.362 4.527 0.000 0.000 0.300 370 F C 2.983 178.694 175.800 -0.148 0.000 1.085 370 F CA 1.495 59.267 58.000 -0.381 0.000 1.326 370 F CB -1.087 37.813 39.000 -0.165 0.000 1.027 370 F HN 0.177 nan 8.300 nan 0.000 0.497 371 S N -0.321 115.433 115.700 0.090 0.000 2.368 371 S HA -0.225 4.246 4.470 0.001 0.000 0.224 371 S C 2.098 176.792 174.600 0.156 0.000 1.029 371 S CA 1.082 59.355 58.200 0.121 0.000 0.988 371 S CB -0.646 62.617 63.200 0.104 0.000 0.838 371 S HN 0.317 nan 8.310 nan 0.000 0.462 372 F N 1.540 121.504 119.950 0.023 0.000 2.060 372 F HA -0.003 4.525 4.527 0.001 0.000 0.295 372 F C 1.891 177.800 175.800 0.182 0.000 1.120 372 F CA 1.452 59.520 58.000 0.113 0.000 1.205 372 F CB -0.959 38.187 39.000 0.245 0.000 0.986 372 F HN 0.216 nan 8.300 nan 0.000 0.470 373 Y N 1.227 121.448 120.300 -0.131 0.000 2.081 373 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 373 Y C 2.468 178.376 175.900 0.013 0.000 1.163 373 Y CA 1.597 59.585 58.100 -0.186 0.000 1.135 373 Y CB -1.505 36.689 38.460 -0.443 0.000 0.970 373 Y HN 0.146 nan 8.280 nan 0.000 0.498 374 K N -0.037 120.529 120.400 0.277 0.000 2.148 374 K HA -0.115 4.205 4.320 0.001 0.000 0.204 374 K C 2.341 179.034 176.600 0.155 0.000 1.050 374 K CA 1.501 57.961 56.287 0.287 0.000 0.942 374 K CB -0.253 32.413 32.500 0.277 0.000 0.724 374 K HN 0.372 nan 8.250 nan 0.000 0.446 375 S N 1.127 116.877 115.700 0.083 0.000 2.371 375 S HA -0.076 4.395 4.470 0.001 0.000 0.224 375 S C 2.032 176.622 174.600 -0.016 0.000 1.029 375 S CA 0.489 58.711 58.200 0.037 0.000 0.978 375 S CB -0.258 62.966 63.200 0.040 0.000 0.833 375 S HN 0.059 nan 8.310 nan 0.000 0.466 376 I N 3.026 123.522 120.570 -0.123 0.000 2.163 376 I HA -0.124 4.046 4.170 0.001 0.000 0.243 376 I C 2.782 178.907 176.117 0.014 0.000 1.085 376 I CA 1.724 62.937 61.300 -0.146 0.000 1.347 376 I CB -1.936 35.872 38.000 -0.320 0.000 1.044 376 I HN 0.524 nan 8.210 nan 0.000 0.408 377 G N 0.201 109.056 108.800 0.092 0.000 2.450 377 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 377 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 377 G C 1.466 176.429 174.900 0.104 0.000 1.130 377 G CA 0.265 45.450 45.100 0.142 0.000 0.760 377 G HN 0.442 nan 8.290 nan 0.000 0.557 378 E N 0.155 120.406 120.200 0.085 0.000 2.274 378 E HA 0.031 4.381 4.350 0.001 0.000 0.194 378 E C 2.322 178.973 176.600 0.087 0.000 0.996 378 E CA 0.188 56.634 56.400 0.077 0.000 0.840 378 E CB -0.079 29.662 29.700 0.068 0.000 0.772 378 E HN 0.441 nan 8.360 nan 0.000 0.491 379 L N 1.020 122.294 121.223 0.085 0.000 2.622 379 L HA -0.040 4.301 4.340 0.001 0.000 0.233 379 L C 0.410 177.393 176.870 0.189 0.000 1.156 379 L CA 0.250 55.190 54.840 0.166 0.000 0.866 379 L CB -0.279 41.802 42.059 0.038 0.000 0.980 379 L HN -0.051 nan 8.230 nan 0.000 0.448 380 K N -0.002 120.453 120.400 0.091 0.000 3.100 380 K HA -0.221 4.099 4.320 0.001 0.000 0.261 380 K C 0.056 176.665 176.600 0.016 0.000 0.920 380 K CA 0.977 57.298 56.287 0.056 0.000 0.683 380 K CB -1.965 30.556 32.500 0.035 0.000 1.349 380 K HN 0.445 nan 8.250 nan 0.000 0.473 381 M N 0.764 120.341 119.600 -0.038 0.000 2.249 381 M HA -0.036 4.444 4.480 0.001 0.000 0.340 381 M C 1.479 177.711 176.300 -0.114 0.000 1.166 381 M CA 0.730 55.922 55.300 -0.181 0.000 1.115 381 M CB 0.191 32.424 32.600 -0.611 0.000 1.606 381 M HN 0.293 nan 8.290 nan 0.000 0.448 382 T N -1.188 113.282 114.554 -0.141 0.000 2.788 382 T HA 0.115 4.466 4.350 0.001 0.000 0.280 382 T C 0.768 175.500 174.700 0.055 0.000 0.984 382 T CA -0.745 61.309 62.100 -0.076 0.000 0.972 382 T CB 1.105 69.825 68.868 -0.247 0.000 1.039 382 T HN 0.778 nan 8.240 nan 0.000 0.530 383 Q N -0.072 119.797 119.800 0.115 0.000 2.084 383 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 383 Q C 2.157 178.205 176.000 0.079 0.000 0.978 383 Q CA 1.715 57.632 55.803 0.189 0.000 0.844 383 Q CB -0.150 28.679 28.738 0.152 0.000 0.898 383 Q HN 0.828 nan 8.270 nan 0.000 0.426 384 E N 0.093 120.303 120.200 0.018 0.000 2.118 384 E HA -0.214 4.137 4.350 0.001 0.000 0.195 384 E C 1.855 178.428 176.600 -0.045 0.000 0.992 384 E CA 1.263 57.659 56.400 -0.007 0.000 0.804 384 E CB 0.045 29.758 29.700 0.021 0.000 0.741 384 E HN 0.449 nan 8.360 nan 0.000 0.458 385 E N -0.195 119.963 120.200 -0.070 0.000 2.106 385 E HA -0.165 4.185 4.350 0.001 0.000 0.192 385 E C 1.771 178.286 176.600 -0.142 0.000 0.984 385 E CA 0.793 57.134 56.400 -0.099 0.000 0.806 385 E CB -0.073 29.545 29.700 -0.137 0.000 0.750 385 E HN 0.327 nan 8.360 nan 0.000 0.458 386 Y N 0.742 120.974 120.300 -0.114 0.000 2.242 386 Y HA -0.170 4.380 4.550 0.001 0.000 0.291 386 Y C 2.387 178.047 175.900 -0.401 0.000 1.137 386 Y CA 1.119 59.124 58.100 -0.158 0.000 1.181 386 Y CB -0.438 37.971 38.460 -0.085 0.000 0.989 386 Y HN 0.047 nan 8.280 nan 0.000 0.527 387 A N -0.219 122.275 122.820 -0.543 0.000 1.873 387 A HA -0.117 4.204 4.320 0.001 0.000 0.215 387 A C 2.252 179.752 177.584 -0.141 0.000 1.186 387 A CA 1.374 52.915 52.037 -0.828 0.000 0.616 387 A CB -1.021 17.573 19.000 -0.675 0.000 0.823 387 A HN 0.440 nan 8.150 nan 0.000 0.442 388 L N -1.178 120.023 121.223 -0.037 0.000 2.027 388 L HA -0.155 4.185 4.340 0.001 0.000 0.206 388 L C 2.536 179.462 176.870 0.093 0.000 1.074 388 L CA 1.014 55.896 54.840 0.071 0.000 0.745 388 L CB -0.423 41.679 42.059 0.071 0.000 0.898 388 L HN 0.408 nan 8.230 nan 0.000 0.433 389 L N -0.490 120.766 121.223 0.056 0.000 2.042 389 L HA -0.217 4.124 4.340 0.001 0.000 0.210 389 L C 2.494 179.442 176.870 0.130 0.000 1.076 389 L CA 2.079 56.969 54.840 0.083 0.000 0.749 389 L CB -0.756 41.335 42.059 0.053 0.000 0.893 389 L HN 0.212 nan 8.230 nan 0.000 0.432 390 T N -0.406 114.226 114.554 0.130 0.000 2.674 390 T HA -0.199 4.152 4.350 0.001 0.000 0.265 390 T C 1.920 176.788 174.700 0.281 0.000 1.039 390 T CA 1.430 63.645 62.100 0.190 0.000 1.150 390 T CB -0.641 68.307 68.868 0.134 0.000 0.864 390 T HN 0.501 nan 8.240 nan 0.000 0.427 391 A N 1.094 124.129 122.820 0.358 0.000 1.917 391 A HA -0.089 4.231 4.320 0.001 0.000 0.219 391 A C 2.312 180.019 177.584 0.204 0.000 1.182 391 A CA 1.443 53.679 52.037 0.332 0.000 0.633 391 A CB -0.900 18.252 19.000 0.253 0.000 0.819 391 A HN 0.544 nan 8.150 nan 0.000 0.448 392 I N -0.774 119.898 120.570 0.171 0.000 2.226 392 I HA -0.202 3.968 4.170 0.001 0.000 0.245 392 I C 2.345 178.542 176.117 0.134 0.000 1.100 392 I CA 0.993 62.376 61.300 0.139 0.000 1.374 392 I CB -0.251 37.823 38.000 0.123 0.000 1.057 392 I HN 0.164 nan 8.210 nan 0.000 0.413 393 V N 1.122 121.124 119.914 0.147 0.000 2.343 393 V HA -0.282 3.838 4.120 0.001 0.000 0.247 393 V C 2.289 178.471 176.094 0.148 0.000 1.051 393 V CA 1.913 64.299 62.300 0.142 0.000 1.036 393 V CB -0.342 31.578 31.823 0.162 0.000 0.654 393 V HN 0.319 nan 8.190 nan 0.000 0.451 394 I N -0.519 120.153 120.570 0.169 0.000 2.179 394 I HA -0.199 3.971 4.170 0.001 0.000 0.242 394 I C 1.357 177.577 176.117 0.172 0.000 1.088 394 I CA 1.491 62.888 61.300 0.162 0.000 1.357 394 I CB -0.139 37.955 38.000 0.157 0.000 1.051 394 I HN 0.199 nan 8.210 nan 0.000 0.409 395 L N 1.216 122.540 121.223 0.168 0.000 2.873 395 L HA 0.127 4.467 4.340 0.001 0.000 0.236 395 L C 0.169 177.117 176.870 0.130 0.000 1.375 395 L CA -0.184 54.758 54.840 0.170 0.000 1.239 395 L CB -0.502 41.654 42.059 0.161 0.000 1.603 395 L HN 0.040 nan 8.230 nan 0.000 0.430 396 S N 1.225 116.997 115.700 0.121 0.000 2.416 396 S HA 0.213 4.683 4.470 0.001 0.000 0.287 396 S C -1.447 173.201 174.600 0.080 0.000 1.139 396 S CA -1.033 57.222 58.200 0.092 0.000 1.058 396 S CB 1.217 64.467 63.200 0.085 0.000 0.967 396 S HN 0.152 nan 8.310 nan 0.000 0.495 397 P HA -0.023 nan 4.420 nan 0.000 0.226 397 P C 0.471 177.796 177.300 0.041 0.000 1.153 397 P CA 0.731 63.862 63.100 0.053 0.000 0.777 397 P CB 0.169 31.896 31.700 0.044 0.000 0.794 398 D N -1.087 119.335 120.400 0.036 0.000 2.349 398 D HA 0.016 4.656 4.640 0.001 0.000 0.224 398 D C 0.627 176.935 176.300 0.013 0.000 1.029 398 D CA 0.336 54.348 54.000 0.019 0.000 0.879 398 D CB 0.024 40.834 40.800 0.015 0.000 0.906 398 D HN 0.034 nan 8.370 nan 0.000 0.528 399 R N 1.297 121.817 120.500 0.033 0.000 2.679 399 R HA 0.068 4.408 4.340 0.001 0.000 0.268 399 R C 0.631 176.931 176.300 0.000 0.000 1.044 399 R CA 0.019 56.140 56.100 0.034 0.000 1.105 399 R CB 0.161 30.509 30.300 0.080 0.000 0.989 399 R HN 0.239 nan 8.270 nan 0.000 0.447 400 Q N 1.067 120.830 119.800 -0.060 0.000 2.392 400 Q HA -0.053 4.287 4.340 0.001 0.000 0.262 400 Q C -0.339 175.597 176.000 -0.106 0.000 1.003 400 Q CA 0.298 55.968 55.803 -0.222 0.000 0.888 400 Q CB 0.263 28.732 28.738 -0.447 0.000 1.260 400 Q HN 0.529 nan 8.270 nan 0.000 0.435 401 Y N -0.729 119.580 120.300 0.015 0.000 4.894 401 Y HA -0.265 4.286 4.550 0.001 0.000 0.270 401 Y C -0.065 175.846 175.900 0.017 0.000 0.930 401 Y CA 0.019 58.129 58.100 0.016 0.000 1.814 401 Y CB -1.489 36.983 38.460 0.020 0.000 1.235 401 Y HN 0.500 nan 8.280 nan 0.000 0.480 402 I N 2.719 123.370 120.570 0.136 0.000 2.587 402 I HA -0.076 4.094 4.170 0.001 0.000 0.284 402 I C 1.446 177.603 176.117 0.066 0.000 1.134 402 I CA 0.450 61.804 61.300 0.091 0.000 1.410 402 I CB 1.005 39.045 38.000 0.067 0.000 1.392 402 I HN 0.292 nan 8.210 nan 0.000 0.545 403 K N 3.142 123.575 120.400 0.055 0.000 2.418 403 K HA -0.011 4.310 4.320 0.001 0.000 0.195 403 K C 0.079 176.692 176.600 0.022 0.000 1.035 403 K CA 0.572 56.882 56.287 0.038 0.000 1.003 403 K CB 0.354 32.873 32.500 0.031 0.000 0.793 403 K HN 0.475 nan 8.250 nan 0.000 0.494 404 D N 0.461 120.872 120.400 0.018 0.000 2.472 404 D HA 0.093 4.734 4.640 0.001 0.000 0.248 404 D C 0.364 176.672 176.300 0.013 0.000 1.271 404 D CA -0.142 53.864 54.000 0.009 0.000 0.888 404 D CB 0.453 41.251 40.800 -0.002 0.000 1.337 404 D HN -0.133 nan 8.370 nan 0.000 0.526 405 R N 1.111 121.622 120.500 0.018 0.000 2.096 405 R HA -0.188 4.152 4.340 0.001 0.000 0.240 405 R C 0.980 177.292 176.300 0.020 0.000 1.139 405 R CA 1.753 57.866 56.100 0.022 0.000 0.952 405 R CB 0.411 30.723 30.300 0.019 0.000 0.854 405 R HN 0.218 nan 8.270 nan 0.000 0.436 406 E N 0.063 120.272 120.200 0.014 0.000 2.118 406 E HA -0.169 4.181 4.350 0.001 0.000 0.195 406 E C 1.811 178.418 176.600 0.012 0.000 0.992 406 E CA 1.512 57.920 56.400 0.013 0.000 0.804 406 E CB -0.245 29.461 29.700 0.009 0.000 0.741 406 E HN 0.455 nan 8.360 nan 0.000 0.458 407 A N 0.526 123.349 122.820 0.006 0.000 1.902 407 A HA -0.146 4.174 4.320 0.001 0.000 0.217 407 A C 2.457 180.045 177.584 0.008 0.000 1.181 407 A CA 1.439 53.476 52.037 -0.001 0.000 0.623 407 A CB -0.656 18.335 19.000 -0.016 0.000 0.818 407 A HN 0.153 nan 8.150 nan 0.000 0.443 408 V N -0.125 119.800 119.914 0.018 0.000 2.307 408 V HA -0.261 3.859 4.120 0.001 0.000 0.245 408 V C 2.444 178.568 176.094 0.050 0.000 1.045 408 V CA 2.171 64.495 62.300 0.040 0.000 1.024 408 V CB -0.890 30.964 31.823 0.051 0.000 0.651 408 V HN 0.708 nan 8.190 nan 0.000 0.449 409 E N 0.284 120.509 120.200 0.042 0.000 2.070 409 E HA -0.281 4.069 4.350 0.001 0.000 0.197 409 E C 2.314 178.940 176.600 0.042 0.000 1.004 409 E CA 1.372 57.798 56.400 0.043 0.000 0.805 409 E CB -0.033 29.688 29.700 0.035 0.000 0.744 409 E HN 0.384 nan 8.360 nan 0.000 0.451 410 K N 0.191 120.609 120.400 0.031 0.000 2.113 410 K HA -0.160 4.160 4.320 0.001 0.000 0.208 410 K C 2.192 178.811 176.600 0.033 0.000 1.047 410 K CA 0.987 57.289 56.287 0.026 0.000 0.928 410 K CB -0.273 32.236 32.500 0.015 0.000 0.716 410 K HN 0.313 nan 8.250 nan 0.000 0.446 411 L N 0.149 121.398 121.223 0.043 0.000 2.209 411 L HA -0.056 4.284 4.340 0.001 0.000 0.207 411 L C 2.702 179.614 176.870 0.070 0.000 1.094 411 L CA 0.730 55.604 54.840 0.057 0.000 0.790 411 L CB -0.320 41.782 42.059 0.072 0.000 0.932 411 L HN 0.213 nan 8.230 nan 0.000 0.447 412 Q N 0.503 120.349 119.800 0.076 0.000 2.187 412 Q HA -0.199 4.141 4.340 0.001 0.000 0.199 412 Q C 1.940 177.988 176.000 0.081 0.000 0.957 412 Q CA 1.055 56.910 55.803 0.087 0.000 0.857 412 Q CB 0.242 29.034 28.738 0.091 0.000 0.929 412 Q HN 0.449 nan 8.270 nan 0.000 0.453 413 E N 0.272 120.511 120.200 0.065 0.000 2.048 413 E HA -0.210 4.141 4.350 0.001 0.000 0.202 413 E C -0.957 175.673 176.600 0.050 0.000 1.021 413 E CA 2.065 58.499 56.400 0.057 0.000 0.825 413 E CB -0.409 29.316 29.700 0.041 0.000 0.756 413 E HN 0.439 nan 8.360 nan 0.000 0.454 414 P HA -0.156 nan 4.420 nan 0.000 0.220 414 P C 1.235 178.560 177.300 0.042 0.000 1.148 414 P CA 1.220 64.338 63.100 0.030 0.000 0.803 414 P CB -0.021 31.693 31.700 0.022 0.000 0.782 415 L N -1.363 119.899 121.223 0.064 0.000 2.109 415 L HA -0.077 4.263 4.340 0.001 0.000 0.207 415 L C 2.765 179.697 176.870 0.104 0.000 1.086 415 L CA 0.923 55.813 54.840 0.083 0.000 0.760 415 L CB -0.918 41.199 42.059 0.097 0.000 0.910 415 L HN -0.122 nan 8.230 nan 0.000 0.437 416 L N -0.538 120.757 121.223 0.120 0.000 2.056 416 L HA -0.198 4.142 4.340 0.001 0.000 0.207 416 L C 2.264 179.171 176.870 0.063 0.000 1.078 416 L CA 1.000 55.950 54.840 0.184 0.000 0.749 416 L CB -0.571 41.618 42.059 0.217 0.000 0.901 416 L HN 0.270 nan 8.230 nan 0.000 0.433 417 D N -0.240 120.164 120.400 0.007 0.000 2.104 417 D HA -0.164 4.476 4.640 0.001 0.000 0.194 417 D C 2.307 178.566 176.300 -0.068 0.000 0.994 417 D CA 1.408 55.372 54.000 -0.061 0.000 0.830 417 D CB -0.220 40.561 40.800 -0.031 0.000 0.959 417 D HN 0.132 nan 8.370 nan 0.000 0.452 418 V N 1.314 121.222 119.914 -0.011 0.000 2.295 418 V HA -0.212 3.908 4.120 0.001 0.000 0.246 418 V C 2.521 178.627 176.094 0.020 0.000 1.049 418 V CA 1.049 63.350 62.300 0.002 0.000 1.024 418 V CB -0.556 31.281 31.823 0.023 0.000 0.648 418 V HN 0.117 nan 8.190 nan 0.000 0.447 419 L N 0.270 121.535 121.223 0.070 0.000 2.012 419 L HA -0.248 4.092 4.340 0.001 0.000 0.210 419 L C 2.528 179.449 176.870 0.085 0.000 1.073 419 L CA 2.448 57.376 54.840 0.145 0.000 0.748 419 L CB -0.968 41.256 42.059 0.274 0.000 0.891 419 L HN 0.453 nan 8.230 nan 0.000 0.431 420 Q N -0.773 118.894 119.800 -0.221 0.000 2.096 420 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 420 Q C 2.205 178.062 176.000 -0.238 0.000 0.982 420 Q CA 1.950 57.369 55.803 -0.639 0.000 0.850 420 Q CB -0.055 27.991 28.738 -1.154 0.000 0.901 420 Q HN 0.509 nan 8.270 nan 0.000 0.422 421 K N 0.034 120.347 120.400 -0.145 0.000 2.097 421 K HA -0.114 4.206 4.320 0.001 0.000 0.206 421 K C 2.152 178.729 176.600 -0.039 0.000 1.049 421 K CA 1.120 57.355 56.287 -0.086 0.000 0.933 421 K CB -0.113 32.345 32.500 -0.069 0.000 0.717 421 K HN 0.316 nan 8.250 nan 0.000 0.442 422 L N 0.508 121.751 121.223 0.034 0.000 2.083 422 L HA -0.246 4.094 4.340 0.001 0.000 0.209 422 L C 2.660 179.660 176.870 0.216 0.000 1.083 422 L CA 0.948 55.879 54.840 0.153 0.000 0.752 422 L CB -0.606 41.601 42.059 0.246 0.000 0.899 422 L HN 0.286 nan 8.230 nan 0.000 0.433 423 C N 0.053 119.466 119.300 0.190 0.000 2.429 423 C HA -0.151 4.310 4.460 0.001 0.000 0.277 423 C C 2.781 177.826 174.990 0.093 0.000 1.262 423 C CA 0.738 59.899 59.018 0.238 0.000 1.733 423 C CB -0.692 27.286 27.740 0.397 0.000 2.010 423 C HN 0.445 nan 8.230 nan 0.000 0.483 424 K N 0.612 121.027 120.400 0.026 0.000 2.097 424 K HA -0.033 4.287 4.320 0.001 0.000 0.205 424 K C 1.692 178.247 176.600 -0.075 0.000 1.050 424 K CA 1.213 57.487 56.287 -0.022 0.000 0.938 424 K CB -0.189 32.284 32.500 -0.044 0.000 0.718 424 K HN 0.499 nan 8.250 nan 0.000 0.442 425 I N 0.215 120.696 120.570 -0.148 0.000 2.163 425 I HA -0.253 3.918 4.170 0.001 0.000 0.240 425 I C 1.873 177.791 176.117 -0.331 0.000 1.081 425 I CA 1.508 62.633 61.300 -0.293 0.000 1.353 425 I CB -0.290 37.432 38.000 -0.462 0.000 1.054 425 I HN 0.211 nan 8.210 nan 0.000 0.407 426 H N -0.144 118.900 119.070 -0.043 0.000 2.470 426 H HA 0.022 4.578 4.556 0.001 0.000 0.289 426 H C 0.446 175.705 175.328 -0.116 0.000 1.033 426 H CA 0.587 56.594 56.048 -0.069 0.000 1.331 426 H CB 0.138 29.861 29.762 -0.065 0.000 1.414 426 H HN 0.291 nan 8.280 nan 0.000 0.545 427 Q N 0.018 119.778 119.800 -0.067 0.000 2.805 427 Q HA 0.142 4.482 4.340 0.001 0.000 0.360 427 Q C -2.107 173.859 176.000 -0.057 0.000 0.832 427 Q CA -1.156 54.576 55.803 -0.120 0.000 1.020 427 Q CB 1.405 29.940 28.738 -0.339 0.000 1.444 427 Q HN 0.248 nan 8.270 nan 0.000 0.391 428 P HA -0.180 nan 4.420 nan 0.000 0.222 428 P C 0.429 177.727 177.300 -0.005 0.000 1.147 428 P CA 1.091 64.178 63.100 -0.021 0.000 0.790 428 P CB 0.625 32.305 31.700 -0.033 0.000 0.780 429 E N -0.200 119.996 120.200 -0.006 0.000 2.072 429 E HA -0.102 4.248 4.350 0.001 0.000 0.190 429 E C 0.978 177.589 176.600 0.019 0.000 0.982 429 E CA 0.509 56.911 56.400 0.004 0.000 0.803 429 E CB -0.271 29.430 29.700 0.001 0.000 0.755 429 E HN 0.125 nan 8.360 nan 0.000 0.453 430 N N 0.879 119.593 118.700 0.025 0.000 2.645 430 N HA 0.057 4.797 4.740 0.001 0.000 0.233 430 N C -2.265 173.302 175.510 0.094 0.000 1.058 430 N CA -1.997 51.089 53.050 0.061 0.000 0.942 430 N CB 1.021 39.555 38.487 0.078 0.000 1.210 430 N HN -0.167 nan 8.380 nan 0.000 0.512 431 P HA 0.005 nan 4.420 nan 0.000 0.233 431 P C 0.451 177.826 177.300 0.125 0.000 1.167 431 P CA 0.693 63.848 63.100 0.091 0.000 0.770 431 P CB 0.420 32.156 31.700 0.060 0.000 0.837 432 Q N -1.535 118.338 119.800 0.121 0.000 2.365 432 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 432 Q C 1.631 177.710 176.000 0.131 0.000 0.929 432 Q CA 0.222 56.092 55.803 0.111 0.000 0.948 432 Q CB -0.847 27.934 28.738 0.072 0.000 1.043 432 Q HN 0.535 nan 8.270 nan 0.000 0.505 433 H N -0.427 118.695 119.070 0.086 0.000 2.321 433 H HA -0.145 4.412 4.556 0.001 0.000 0.300 433 H C 1.487 176.883 175.328 0.112 0.000 1.087 433 H CA 1.308 57.407 56.048 0.085 0.000 1.319 433 H CB 0.076 29.892 29.762 0.089 0.000 1.379 433 H HN 0.237 nan 8.280 nan 0.000 0.501 434 F N 1.345 121.319 119.950 0.040 0.000 2.069 434 F HA -0.176 4.352 4.527 0.001 0.000 0.298 434 F C 2.663 178.437 175.800 -0.044 0.000 1.113 434 F CA 1.674 59.670 58.000 -0.006 0.000 1.214 434 F CB -0.790 38.234 39.000 0.041 0.000 0.978 434 F HN 0.184 nan 8.300 nan 0.000 0.474 435 A N -0.817 121.942 122.820 -0.102 0.000 1.972 435 A HA -0.185 4.136 4.320 0.001 0.000 0.219 435 A C 2.364 179.835 177.584 -0.187 0.000 1.169 435 A CA 1.623 53.552 52.037 -0.181 0.000 0.635 435 A CB -1.675 17.308 19.000 -0.028 0.000 0.810 435 A HN 0.575 nan 8.150 nan 0.000 0.446 436 C N -0.772 118.436 119.300 -0.153 0.000 2.429 436 C HA -0.072 4.389 4.460 0.001 0.000 0.277 436 C C 2.605 177.475 174.990 -0.201 0.000 1.262 436 C CA 0.962 59.891 59.018 -0.149 0.000 1.733 436 C CB -1.427 26.231 27.740 -0.137 0.000 2.010 436 C HN 0.632 nan 8.230 nan 0.000 0.483 437 L N -0.220 120.819 121.223 -0.307 0.000 2.046 437 L HA -0.158 4.182 4.340 0.001 0.000 0.208 437 L C 2.478 179.216 176.870 -0.221 0.000 1.077 437 L CA 1.208 55.887 54.840 -0.269 0.000 0.747 437 L CB -0.605 41.282 42.059 -0.286 0.000 0.896 437 L HN 0.291 nan 8.230 nan 0.000 0.432 438 L N -0.066 120.957 121.223 -0.334 0.000 2.131 438 L HA -0.097 4.243 4.340 0.001 0.000 0.210 438 L C 2.547 179.342 176.870 -0.125 0.000 1.092 438 L CA 1.851 56.532 54.840 -0.264 0.000 0.759 438 L CB -1.366 40.463 42.059 -0.383 0.000 0.903 438 L HN 0.176 nan 8.230 nan 0.000 0.435 439 G N -1.768 106.969 108.800 -0.105 0.000 2.443 439 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 439 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 439 G C 1.786 176.694 174.900 0.012 0.000 1.131 439 G CA 0.209 45.283 45.100 -0.044 0.000 0.775 439 G HN 0.154 nan 8.290 nan 0.000 0.547 440 R N -0.173 120.351 120.500 0.041 0.000 2.096 440 R HA 0.060 4.401 4.340 0.001 0.000 0.235 440 R C 2.449 178.873 176.300 0.206 0.000 1.127 440 R CA 0.588 56.800 56.100 0.187 0.000 0.968 440 R CB -0.853 29.546 30.300 0.165 0.000 0.861 440 R HN 0.347 nan 8.270 nan 0.000 0.440 441 L N -0.423 120.859 121.223 0.099 0.000 2.131 441 L HA -0.113 4.227 4.340 0.001 0.000 0.210 441 L C 2.040 178.924 176.870 0.024 0.000 1.092 441 L CA 1.813 56.696 54.840 0.073 0.000 0.759 441 L CB -0.825 41.259 42.059 0.041 0.000 0.903 441 L HN 0.167 nan 8.230 nan 0.000 0.435 442 T N -1.550 113.006 114.554 0.003 0.000 2.812 442 T HA -0.159 4.191 4.350 0.001 0.000 0.264 442 T C 1.823 176.480 174.700 -0.071 0.000 1.042 442 T CA 1.076 63.158 62.100 -0.030 0.000 1.140 442 T CB -0.062 68.788 68.868 -0.030 0.000 0.870 442 T HN 0.341 nan 8.240 nan 0.000 0.445 443 E N 0.552 120.723 120.200 -0.049 0.000 2.110 443 E HA -0.040 4.310 4.350 0.001 0.000 0.193 443 E C 2.202 178.589 176.600 -0.355 0.000 0.988 443 E CA 0.613 56.933 56.400 -0.133 0.000 0.804 443 E CB -0.172 29.575 29.700 0.077 0.000 0.745 443 E HN 0.381 nan 8.360 nan 0.000 0.458 444 L N 0.346 121.407 121.223 -0.271 0.000 2.079 444 L HA -0.217 4.123 4.340 0.001 0.000 0.210 444 L C 2.597 179.372 176.870 -0.159 0.000 1.081 444 L CA 1.157 55.821 54.840 -0.294 0.000 0.752 444 L CB -0.158 41.872 42.059 -0.048 0.000 0.896 444 L HN 0.080 nan 8.230 nan 0.000 0.433 445 R N -1.066 119.361 120.500 -0.122 0.000 2.152 445 R HA -0.143 4.197 4.340 0.001 0.000 0.232 445 R C 2.106 178.324 176.300 -0.136 0.000 1.117 445 R CA 1.819 57.871 56.100 -0.079 0.000 0.981 445 R CB -0.235 30.032 30.300 -0.054 0.000 0.870 445 R HN 0.395 nan 8.270 nan 0.000 0.451 446 T N 0.226 114.605 114.554 -0.293 0.000 2.746 446 T HA -0.120 4.231 4.350 0.001 0.000 0.267 446 T C 1.286 175.775 174.700 -0.352 0.000 1.039 446 T CA 1.278 63.162 62.100 -0.361 0.000 1.142 446 T CB -0.266 68.332 68.868 -0.450 0.000 0.866 446 T HN 0.099 nan 8.240 nan 0.000 0.444 447 F N 2.066 121.879 119.950 -0.229 0.000 2.171 447 F HA -0.028 4.500 4.527 0.000 0.000 0.300 447 F C 2.461 178.209 175.800 -0.087 0.000 1.090 447 F CA 0.348 58.178 58.000 -0.282 0.000 1.293 447 F CB -0.968 37.600 39.000 -0.721 0.000 1.013 447 F HN 0.103 nan 8.300 nan 0.000 0.486 448 N N -0.402 118.388 118.700 0.150 0.000 2.104 448 N HA -0.248 4.492 4.740 0.001 0.000 0.190 448 N C 2.097 177.687 175.510 0.133 0.000 1.024 448 N CA 1.414 54.593 53.050 0.214 0.000 0.853 448 N CB -0.583 37.983 38.487 0.131 0.000 1.008 448 N HN 0.265 nan 8.380 nan 0.000 0.424 449 H N 0.101 119.069 119.070 -0.170 0.000 2.319 449 H HA -0.099 4.458 4.556 0.001 0.000 0.299 449 H C 0.728 175.743 175.328 -0.522 0.000 1.092 449 H CA 1.674 57.482 56.048 -0.400 0.000 1.302 449 H CB -0.195 29.205 29.762 -0.604 0.000 1.373 449 H HN 0.454 nan 8.280 nan 0.000 0.497 450 H N 0.082 119.227 119.070 0.124 0.000 2.529 450 H HA 0.010 4.566 4.556 0.001 0.000 0.277 450 H C 2.137 177.375 175.328 -0.150 0.000 1.004 450 H CA 0.505 56.562 56.048 0.015 0.000 1.167 450 H CB -0.158 29.649 29.762 0.075 0.000 1.445 450 H HN 0.708 nan 8.280 nan 0.000 0.554 451 H N 0.477 119.521 119.070 -0.042 0.000 2.289 451 H HA -0.159 4.397 4.556 0.001 0.000 0.294 451 H C 1.957 177.154 175.328 -0.218 0.000 1.095 451 H CA 1.489 57.441 56.048 -0.161 0.000 1.256 451 H CB -0.294 29.323 29.762 -0.241 0.000 1.359 451 H HN 0.235 nan 8.280 nan 0.000 0.487 452 A N 1.430 124.008 122.820 -0.403 0.000 1.908 452 A HA -0.218 4.102 4.320 0.001 0.000 0.218 452 A C 2.298 179.830 177.584 -0.087 0.000 1.181 452 A CA 1.976 53.902 52.037 -0.184 0.000 0.627 452 A CB -0.472 18.391 19.000 -0.229 0.000 0.818 452 A HN 0.613 nan 8.150 nan 0.000 0.445 453 E N -0.886 119.256 120.200 -0.095 0.000 2.106 453 E HA -0.109 4.242 4.350 0.001 0.000 0.192 453 E C 1.958 178.470 176.600 -0.147 0.000 0.984 453 E CA 1.213 57.589 56.400 -0.040 0.000 0.806 453 E CB -0.349 29.391 29.700 0.068 0.000 0.750 453 E HN 0.665 nan 8.360 nan 0.000 0.458 454 M N -0.030 119.316 119.600 -0.422 0.000 2.108 454 M HA -0.169 4.312 4.480 0.001 0.000 0.261 454 M C 1.567 177.893 176.300 0.043 0.000 1.066 454 M CA 1.502 56.465 55.300 -0.562 0.000 1.107 454 M CB 0.074 32.399 32.600 -0.459 0.000 1.356 454 M HN 0.119 nan 8.290 nan 0.000 0.406 455 L N -1.347 119.958 121.223 0.136 0.000 2.202 455 L HA -0.079 4.261 4.340 0.001 0.000 0.205 455 L C 2.209 179.321 176.870 0.404 0.000 1.083 455 L CA 0.329 55.421 54.840 0.420 0.000 0.790 455 L CB -0.438 41.851 42.059 0.383 0.000 0.942 455 L HN 0.285 nan 8.230 nan 0.000 0.452 456 M N -0.365 119.313 119.600 0.130 0.000 2.476 456 M HA -0.019 4.461 4.480 0.001 0.000 0.262 456 M C 2.050 178.252 176.300 -0.163 0.000 1.079 456 M CA 1.040 56.230 55.300 -0.183 0.000 1.104 456 M CB -0.903 31.645 32.600 -0.088 0.000 1.409 456 M HN 0.323 nan 8.290 nan 0.000 0.467 457 S N -2.109 113.654 115.700 0.104 0.000 2.557 457 S HA 0.032 4.502 4.470 0.001 0.000 0.223 457 S C 0.311 175.075 174.600 0.274 0.000 0.969 457 S CA -0.704 57.603 58.200 0.178 0.000 0.927 457 S CB -0.293 63.036 63.200 0.215 0.000 0.806 457 S HN 0.483 nan 8.310 nan 0.000 0.489 458 W N 3.605 125.033 121.300 0.212 0.000 2.223 458 W HA 0.166 4.826 4.660 0.000 0.000 0.334 458 W C 0.013 176.637 176.519 0.174 0.000 1.334 458 W CA -0.260 57.224 57.345 0.232 0.000 1.246 458 W CB 0.326 29.963 29.460 0.295 0.000 1.184 458 W HN 0.232 nan 8.180 nan 0.000 0.563 459 R N 4.522 125.056 120.500 0.057 0.000 4.045 459 R HA 0.086 4.427 4.340 0.001 0.000 0.174 459 R C -0.194 176.179 176.300 0.120 0.000 1.805 459 R CA 0.048 56.189 56.100 0.069 0.000 1.368 459 R CB -0.838 29.446 30.300 -0.027 0.000 1.362 459 R HN 0.260 nan 8.270 nan 0.000 0.777 460 V N -2.176 117.776 119.914 0.064 0.000 3.012 460 V HA 0.285 4.405 4.120 0.001 0.000 0.307 460 V C 0.246 176.164 176.094 -0.294 0.000 1.166 460 V CA -1.174 61.032 62.300 -0.157 0.000 0.974 460 V CB 2.348 33.975 31.823 -0.325 0.000 1.040 460 V HN 0.174 nan 8.190 nan 0.000 0.428 461 N N 0.897 119.455 118.700 -0.236 0.000 2.250 461 N HA 0.021 4.762 4.740 0.001 0.000 0.181 461 N C 0.121 175.469 175.510 -0.270 0.000 1.017 461 N CA 0.987 53.939 53.050 -0.164 0.000 0.866 461 N CB 0.156 38.591 38.487 -0.086 0.000 0.985 461 N HN 0.831 nan 8.380 nan 0.000 0.429 462 D N 0.612 120.765 120.400 -0.412 0.000 2.303 462 D HA 0.163 4.804 4.640 0.001 0.000 0.236 462 D C -0.842 175.022 176.300 -0.727 0.000 1.068 462 D CA -0.279 53.489 54.000 -0.387 0.000 0.830 462 D CB 0.719 41.388 40.800 -0.217 0.000 1.109 462 D HN 0.159 nan 8.370 nan 0.000 0.496 463 H N 1.866 120.722 119.070 -0.356 0.000 2.572 463 H HA 0.198 4.754 4.556 0.001 0.000 0.248 463 H C -0.119 174.893 175.328 -0.527 0.000 1.397 463 H CA -0.399 55.292 56.048 -0.596 0.000 1.319 463 H CB 0.652 30.195 29.762 -0.364 0.000 1.452 463 H HN -0.052 nan 8.280 nan 0.000 0.535 464 K N 3.271 123.519 120.400 -0.253 0.000 2.264 464 K HA 0.265 4.585 4.320 0.001 0.000 0.277 464 K C -1.062 175.388 176.600 -0.251 0.000 1.067 464 K CA -0.449 55.736 56.287 -0.170 0.000 0.900 464 K CB 0.405 32.873 32.500 -0.054 0.000 1.124 464 K HN 0.231 nan 8.250 nan 0.000 0.469 465 F N 0.349 120.390 119.950 0.152 0.000 2.518 465 F HA 0.311 4.838 4.527 0.001 0.000 0.338 465 F C 1.234 177.020 175.800 -0.024 0.000 1.065 465 F CA -0.759 57.267 58.000 0.044 0.000 1.012 465 F CB 1.011 40.063 39.000 0.087 0.000 1.297 465 F HN 0.401 nan 8.300 nan 0.000 0.489 466 T N -2.415 112.201 114.554 0.103 0.000 2.902 466 T HA 0.356 4.706 4.350 0.001 0.000 0.280 466 T C -2.205 172.497 174.700 0.004 0.000 0.992 466 T CA -1.854 60.247 62.100 0.003 0.000 1.015 466 T CB 1.607 70.428 68.868 -0.079 0.000 1.044 466 T HN 0.239 nan 8.240 nan 0.000 0.520 467 P HA 0.009 nan 4.420 nan 0.000 0.218 467 P C 1.596 178.860 177.300 -0.061 0.000 1.149 467 P CA 0.156 63.244 63.100 -0.020 0.000 0.817 467 P CB -0.024 31.665 31.700 -0.019 0.000 0.785 468 L N -0.915 120.249 121.223 -0.098 0.000 2.056 468 L HA -0.095 4.246 4.340 0.001 0.000 0.207 468 L C 2.109 178.846 176.870 -0.222 0.000 1.078 468 L CA 1.731 56.486 54.840 -0.142 0.000 0.749 468 L CB -1.274 40.693 42.059 -0.152 0.000 0.901 468 L HN -0.119 nan 8.230 nan 0.000 0.433 469 L N -1.647 119.403 121.223 -0.288 0.000 2.141 469 L HA -0.246 4.094 4.340 0.001 0.000 0.209 469 L C 2.511 179.200 176.870 -0.301 0.000 1.094 469 L CA 1.033 55.572 54.840 -0.502 0.000 0.763 469 L CB -0.557 41.166 42.059 -0.559 0.000 0.908 469 L HN 0.387 nan 8.230 nan 0.000 0.437 470 C N -0.310 118.915 119.300 -0.125 0.000 2.435 470 C HA -0.122 4.338 4.460 0.001 0.000 0.279 470 C C 2.580 177.552 174.990 -0.030 0.000 1.321 470 C CA 0.550 59.542 59.018 -0.044 0.000 1.752 470 C CB -0.681 27.072 27.740 0.020 0.000 1.959 470 C HN 0.501 nan 8.230 nan 0.000 0.500 471 E N 0.082 120.248 120.200 -0.057 0.000 2.112 471 E HA -0.019 4.331 4.350 0.001 0.000 0.190 471 E C 2.009 178.596 176.600 -0.022 0.000 0.979 471 E CA 0.795 57.173 56.400 -0.036 0.000 0.814 471 E CB -0.012 29.657 29.700 -0.052 0.000 0.762 471 E HN 0.624 nan 8.360 nan 0.000 0.460 472 I N -0.191 120.334 120.570 -0.075 0.000 2.703 472 I HA -0.052 4.118 4.170 0.001 0.000 0.259 472 I C 0.239 176.444 176.117 0.147 0.000 1.151 472 I CA 0.297 61.576 61.300 -0.036 0.000 1.470 472 I CB 0.390 38.296 38.000 -0.157 0.000 1.112 472 I HN 0.063 nan 8.210 nan 0.000 0.437 473 W N 0.957 122.183 121.300 -0.124 0.000 2.578 473 W HA 0.275 4.935 4.660 0.000 0.000 0.353 473 W C -0.229 176.298 176.519 0.014 0.000 1.088 473 W CA -1.289 55.979 57.345 -0.128 0.000 1.235 473 W CB 0.280 29.597 29.460 -0.238 0.000 1.362 473 W HN -0.116 nan 8.180 nan 0.000 0.592 474 D N 2.436 123.102 120.400 0.443 0.000 2.631 474 D HA 0.205 4.846 4.640 0.001 0.000 0.227 474 D C 0.042 176.387 176.300 0.074 0.000 1.146 474 D CA 0.264 54.377 54.000 0.189 0.000 1.009 474 D CB 0.100 40.977 40.800 0.128 0.000 1.057 474 D HN 0.111 nan 8.370 nan 0.000 0.509 475 V N -1.823 118.103 119.914 0.019 0.000 3.102 475 V HA 0.583 4.703 4.120 0.001 0.000 0.312 475 V C -0.288 175.820 176.094 0.025 0.000 1.135 475 V CA -1.019 61.233 62.300 -0.080 0.000 1.022 475 V CB 2.356 33.846 31.823 -0.554 0.000 1.056 475 V HN -0.013 nan 8.190 nan 0.000 0.436 476 Q N 0.000 119.884 119.800 0.139 0.000 2.315 476 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 476 Q CA 0.000 55.909 55.803 0.176 0.000 1.022 476 Q CB 0.000 28.821 28.738 0.138 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481