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 1em2_1_A DATA FIRST_RESID 230 DATA SEQUENCE SFSAQEREYI RQGKEATAVV DQILAQEENW KFEKNNEYGD TVYTIEVPFH DATA SEQUENCE GKTFILKTFL PCPAELVYQE VILQPERXVL WNKTVTACQI LQRVEDNTLI DATA SEQUENCE SYDVSAGAAG GVVSPRDFVN VRRIERRRDR YLSSGIATSH SAKPPTHKYV DATA SEQUENCE RGENGPGGXI VLKSASNPRV CTFVWILNTD LKGRLPRYLI HQSLAATXFE DATA SEQUENCE FAFHLRQRIS ELGA 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 230 S HA 0.000 nan 4.470 nan 0.000 0.327 230 S C 0.000 174.259 174.600 -0.568 0.000 1.055 230 S CA 0.000 57.993 58.200 -0.345 0.000 1.107 230 S CB 0.000 63.070 63.200 -0.217 0.000 0.593 231 F N 2.767 122.726 119.950 0.014 0.000 2.608 231 F HA 0.495 5.022 4.527 0.000 0.000 0.309 231 F C 0.737 176.541 175.800 0.006 0.000 1.103 231 F CA -0.800 57.211 58.000 0.018 0.000 0.954 231 F CB 2.319 41.333 39.000 0.024 0.000 1.267 231 F HN 0.631 nan 8.300 nan 0.000 0.444 232 S N 1.392 117.221 115.700 0.215 0.000 2.606 232 S HA 0.390 4.860 4.470 0.001 0.000 0.257 232 S C 1.100 175.739 174.600 0.065 0.000 1.327 232 S CA -0.111 58.148 58.200 0.098 0.000 0.984 232 S CB 1.286 64.523 63.200 0.062 0.000 0.941 232 S HN 0.843 nan 8.310 nan 0.000 0.576 233 A N 0.143 122.969 122.820 0.011 0.000 1.969 233 A HA -0.071 4.250 4.320 0.001 0.000 0.218 233 A C 2.241 179.770 177.584 -0.091 0.000 1.169 233 A CA 1.746 53.768 52.037 -0.024 0.000 0.635 233 A CB -1.097 17.884 19.000 -0.033 0.000 0.810 233 A HN 0.856 nan 8.150 nan 0.000 0.445 234 Q N 0.459 120.181 119.800 -0.130 0.000 2.049 234 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 234 Q C 1.722 177.502 176.000 -0.366 0.000 0.971 234 Q CA 2.210 57.836 55.803 -0.295 0.000 0.833 234 Q CB -0.444 28.128 28.738 -0.277 0.000 0.896 234 Q HN 0.736 nan 8.270 nan 0.000 0.434 235 E N -0.227 119.897 120.200 -0.127 0.000 2.153 235 E HA -0.176 4.174 4.350 0.001 0.000 0.194 235 E C 2.081 178.600 176.600 -0.136 0.000 0.988 235 E CA 1.061 57.438 56.400 -0.039 0.000 0.811 235 E CB -0.095 29.634 29.700 0.047 0.000 0.746 235 E HN 0.330 nan 8.360 nan 0.000 0.466 236 R N 0.710 121.148 120.500 -0.104 0.000 2.115 236 R HA -0.104 4.236 4.340 0.001 0.000 0.226 236 R C 2.278 178.528 176.300 -0.084 0.000 1.100 236 R CA 1.011 57.057 56.100 -0.089 0.000 0.980 236 R CB -0.172 30.122 30.300 -0.010 0.000 0.875 236 R HN 0.247 nan 8.270 nan 0.000 0.445 237 E N 0.628 120.751 120.200 -0.128 0.000 2.072 237 E HA -0.182 4.168 4.350 0.001 0.000 0.191 237 E C 1.543 178.117 176.600 -0.043 0.000 0.985 237 E CA 1.111 57.439 56.400 -0.119 0.000 0.801 237 E CB -0.059 29.526 29.700 -0.191 0.000 0.750 237 E HN 0.449 nan 8.360 nan 0.000 0.452 238 Y N 0.298 120.570 120.300 -0.048 0.000 2.181 238 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 238 Y C 2.351 178.209 175.900 -0.070 0.000 1.146 238 Y CA 0.594 58.667 58.100 -0.045 0.000 1.164 238 Y CB 0.010 38.446 38.460 -0.040 0.000 0.982 238 Y HN 0.092 nan 8.280 nan 0.000 0.515 239 I N -0.180 120.415 120.570 0.042 0.000 2.226 239 I HA -0.307 3.863 4.170 0.001 0.000 0.245 239 I C 2.453 178.564 176.117 -0.010 0.000 1.100 239 I CA 1.295 62.572 61.300 -0.040 0.000 1.374 239 I CB -0.376 37.531 38.000 -0.154 0.000 1.057 239 I HN 0.162 nan 8.210 nan 0.000 0.413 240 R N 0.401 120.897 120.500 -0.007 0.000 2.081 240 R HA -0.192 4.149 4.340 0.001 0.000 0.235 240 R C 2.338 178.646 176.300 0.014 0.000 1.131 240 R CA 1.437 57.537 56.100 0.000 0.000 0.960 240 R CB -0.297 30.000 30.300 -0.006 0.000 0.856 240 R HN 0.499 nan 8.270 nan 0.000 0.436 241 Q N -0.810 119.012 119.800 0.037 0.000 2.084 241 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 241 Q C 2.168 178.185 176.000 0.028 0.000 0.978 241 Q CA 1.461 57.290 55.803 0.044 0.000 0.844 241 Q CB -0.203 28.589 28.738 0.090 0.000 0.898 241 Q HN 0.475 nan 8.270 nan 0.000 0.426 242 G N 1.228 110.045 108.800 0.027 0.000 2.402 242 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 242 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 242 G C 1.302 176.205 174.900 0.005 0.000 1.162 242 G CA 0.578 45.684 45.100 0.010 0.000 0.777 242 G HN 0.197 nan 8.290 nan 0.000 0.539 243 K N 0.380 120.784 120.400 0.006 0.000 2.097 243 K HA -0.022 4.298 4.320 0.001 0.000 0.205 243 K C 2.442 179.044 176.600 0.004 0.000 1.050 243 K CA 1.207 57.497 56.287 0.005 0.000 0.938 243 K CB -0.081 32.422 32.500 0.005 0.000 0.718 243 K HN 0.401 nan 8.250 nan 0.000 0.442 244 E N 0.654 120.855 120.200 0.003 0.000 2.106 244 E HA -0.165 4.186 4.350 0.001 0.000 0.192 244 E C 2.051 178.644 176.600 -0.012 0.000 0.984 244 E CA 0.989 57.389 56.400 0.000 0.000 0.806 244 E CB -0.101 29.600 29.700 0.001 0.000 0.750 244 E HN 0.307 nan 8.360 nan 0.000 0.458 245 A N 1.083 123.891 122.820 -0.019 0.000 1.902 245 A HA -0.167 4.154 4.320 0.001 0.000 0.217 245 A C 2.394 179.963 177.584 -0.024 0.000 1.181 245 A CA 1.813 53.826 52.037 -0.039 0.000 0.623 245 A CB -0.902 18.078 19.000 -0.033 0.000 0.818 245 A HN 0.163 nan 8.150 nan 0.000 0.443 246 T N 0.367 114.917 114.554 -0.008 0.000 2.788 246 T HA -0.043 4.307 4.350 0.001 0.000 0.268 246 T C 2.165 176.867 174.700 0.004 0.000 1.044 246 T CA 1.553 63.654 62.100 0.002 0.000 1.139 246 T CB -0.408 68.465 68.868 0.008 0.000 0.867 246 T HN 0.595 nan 8.240 nan 0.000 0.454 247 A N 0.822 123.645 122.820 0.005 0.000 1.930 247 A HA -0.018 4.302 4.320 0.001 0.000 0.217 247 A C 2.564 180.157 177.584 0.015 0.000 1.175 247 A CA 1.176 53.220 52.037 0.012 0.000 0.627 247 A CB -0.858 18.150 19.000 0.015 0.000 0.815 247 A HN 0.368 nan 8.150 nan 0.000 0.443 248 V N -0.543 119.374 119.914 0.005 0.000 2.358 248 V HA -0.199 3.921 4.120 0.001 0.000 0.246 248 V C 2.560 178.657 176.094 0.005 0.000 1.047 248 V CA 1.817 64.120 62.300 0.006 0.000 1.035 248 V CB -0.666 31.134 31.823 -0.037 0.000 0.658 248 V HN 0.361 nan 8.190 nan 0.000 0.452 249 V N 0.290 120.201 119.914 -0.005 0.000 2.287 249 V HA -0.273 3.847 4.120 0.001 0.000 0.248 249 V C 2.314 178.425 176.094 0.028 0.000 1.053 249 V CA 2.288 64.590 62.300 0.003 0.000 1.027 249 V CB -0.683 31.140 31.823 -0.000 0.000 0.646 249 V HN 0.570 nan 8.190 nan 0.000 0.447 250 D N -0.755 119.659 120.400 0.024 0.000 2.149 250 D HA -0.218 4.423 4.640 0.001 0.000 0.198 250 D C 2.150 178.472 176.300 0.038 0.000 0.990 250 D CA 1.411 55.428 54.000 0.028 0.000 0.839 250 D CB -0.153 40.657 40.800 0.017 0.000 0.948 250 D HN 0.550 nan 8.370 nan 0.000 0.460 251 Q N 0.082 119.906 119.800 0.040 0.000 2.079 251 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 251 Q C 2.361 178.407 176.000 0.078 0.000 0.974 251 Q CA 0.738 56.571 55.803 0.049 0.000 0.840 251 Q CB 0.032 28.800 28.738 0.050 0.000 0.898 251 Q HN 0.273 nan 8.270 nan 0.000 0.430 252 I N 0.475 121.101 120.570 0.092 0.000 2.252 252 I HA -0.292 3.878 4.170 0.001 0.000 0.245 252 I C 2.086 178.382 176.117 0.298 0.000 1.102 252 I CA 0.865 62.264 61.300 0.164 0.000 1.385 252 I CB -0.157 37.885 38.000 0.070 0.000 1.064 252 I HN 0.274 nan 8.210 nan 0.000 0.414 253 L N 0.522 121.871 121.223 0.210 0.000 2.131 253 L HA -0.169 4.172 4.340 0.001 0.000 0.210 253 L C 2.598 179.498 176.870 0.050 0.000 1.092 253 L CA 1.122 56.088 54.840 0.210 0.000 0.759 253 L CB -0.606 41.526 42.059 0.121 0.000 0.903 253 L HN 0.230 nan 8.230 nan 0.000 0.435 254 A N -1.101 121.736 122.820 0.029 0.000 2.167 254 A HA -0.084 4.236 4.320 0.001 0.000 0.214 254 A C 1.783 179.329 177.584 -0.064 0.000 1.151 254 A CA 0.615 52.634 52.037 -0.030 0.000 0.735 254 A CB -0.115 18.880 19.000 -0.009 0.000 0.802 254 A HN 0.351 nan 8.150 nan 0.000 0.467 255 Q N -0.603 119.182 119.800 -0.025 0.000 2.201 255 Q HA 0.182 4.522 4.340 0.001 0.000 0.217 255 Q C 1.155 176.965 176.000 -0.316 0.000 0.860 255 Q CA -0.003 55.767 55.803 -0.056 0.000 0.984 255 Q CB 0.235 29.022 28.738 0.082 0.000 1.095 255 Q HN 0.757 nan 8.270 nan 0.000 0.477 256 E N 0.982 120.775 120.200 -0.677 0.000 2.147 256 E HA -0.288 4.062 4.350 0.001 0.000 0.199 256 E C 1.001 176.979 176.600 -1.037 0.000 1.005 256 E CA 1.276 56.710 56.400 -1.610 0.000 0.810 256 E CB 0.237 29.164 29.700 -1.289 0.000 0.736 256 E HN 0.447 nan 8.360 nan 0.000 0.460 257 E N -0.375 119.525 120.200 -0.501 0.000 2.265 257 E HA -0.140 4.211 4.350 0.001 0.000 0.196 257 E C 0.856 177.363 176.600 -0.155 0.000 0.996 257 E CA 0.829 57.067 56.400 -0.269 0.000 0.832 257 E CB -0.061 29.542 29.700 -0.163 0.000 0.756 257 E HN 0.378 nan 8.360 nan 0.000 0.491 258 N N -0.368 118.251 118.700 -0.135 0.000 2.235 258 N HA 0.002 4.743 4.740 0.001 0.000 0.209 258 N C -0.728 174.885 175.510 0.172 0.000 1.122 258 N CA -0.540 52.523 53.050 0.021 0.000 0.845 258 N CB 0.327 38.837 38.487 0.037 0.000 1.004 258 N HN 0.024 nan 8.380 nan 0.000 0.499 259 W N 2.127 123.384 121.300 -0.072 0.000 2.190 259 W HA 0.205 4.865 4.660 0.001 0.000 0.330 259 W C 0.309 176.895 176.519 0.111 0.000 1.299 259 W CA -0.874 56.431 57.345 -0.067 0.000 1.215 259 W CB 0.113 29.366 29.460 -0.344 0.000 1.147 259 W HN -0.190 nan 8.180 nan 0.000 0.563 260 K N 3.349 123.958 120.400 0.349 0.000 2.240 260 K HA 0.246 4.566 4.320 0.001 0.000 0.271 260 K C -0.406 176.387 176.600 0.323 0.000 1.018 260 K CA -0.744 55.706 56.287 0.271 0.000 0.874 260 K CB 0.658 33.213 32.500 0.091 0.000 1.098 260 K HN 0.153 nan 8.250 nan 0.000 0.458 261 F N 3.143 123.232 119.950 0.232 0.000 2.608 261 F HA -0.062 4.465 4.527 0.001 0.000 0.380 261 F C 0.682 176.460 175.800 -0.036 0.000 1.083 261 F CA 0.774 58.779 58.000 0.009 0.000 1.266 261 F CB 0.600 39.597 39.000 -0.005 0.000 1.076 261 F HN 0.615 nan 8.300 nan 0.000 0.574 262 E N 3.783 123.293 120.200 -1.150 0.000 2.419 262 E HA 0.178 4.528 4.350 0.001 0.000 0.197 262 E C -0.393 175.528 176.600 -1.132 0.000 0.920 262 E CA 0.225 56.105 56.400 -0.867 0.000 1.085 262 E CB 0.231 29.683 29.700 -0.414 0.000 1.084 262 E HN 0.614 nan 8.360 nan 0.000 0.490 263 K N 0.597 120.447 120.400 -0.917 0.000 2.551 263 K HA 0.276 4.597 4.320 0.001 0.000 0.269 263 K C -1.538 175.237 176.600 0.293 0.000 0.949 263 K CA -0.521 55.615 56.287 -0.251 0.000 0.849 263 K CB 1.487 34.035 32.500 0.080 0.000 1.411 263 K HN 0.073 nan 8.250 nan 0.000 0.432 264 N N 0.154 119.132 118.700 0.462 0.000 2.831 264 N HA 0.480 5.220 4.740 0.001 0.000 0.276 264 N C -1.303 174.195 175.510 -0.020 0.000 1.416 264 N CA -0.720 52.550 53.050 0.367 0.000 0.799 264 N CB 0.742 39.425 38.487 0.327 0.000 1.554 264 N HN 0.679 nan 8.380 nan 0.000 0.541 265 N N -1.776 116.816 118.700 -0.179 0.000 3.229 265 N HA 0.287 5.028 4.740 0.001 0.000 0.315 265 N C -0.194 175.248 175.510 -0.114 0.000 1.520 265 N CA -0.651 52.222 53.050 -0.295 0.000 0.769 265 N CB 0.464 38.575 38.487 -0.626 0.000 1.766 265 N HN 0.647 nan 8.380 nan 0.000 0.618 266 E N -1.136 118.976 120.200 -0.145 0.000 2.268 266 E HA -0.109 4.241 4.350 0.001 0.000 0.195 266 E C 0.208 176.600 176.600 -0.347 0.000 0.995 266 E CA 1.124 57.371 56.400 -0.256 0.000 0.836 266 E CB -0.310 29.147 29.700 -0.406 0.000 0.763 266 E HN 0.499 nan 8.360 nan 0.000 0.491 267 Y N -0.330 119.970 120.300 -0.001 0.000 2.490 267 Y HA 0.183 4.734 4.550 0.001 0.000 0.281 267 Y C 1.631 177.582 175.900 0.085 0.000 1.174 267 Y CA 0.369 58.498 58.100 0.048 0.000 1.295 267 Y CB 0.633 39.133 38.460 0.066 0.000 1.062 267 Y HN 0.075 nan 8.280 nan 0.000 0.522 268 G N -0.106 108.788 108.800 0.157 0.000 2.148 268 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 268 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 268 G C -0.357 174.682 174.900 0.232 0.000 0.981 268 G CA 0.060 45.267 45.100 0.179 0.000 0.670 268 G HN 0.287 nan 8.290 nan 0.000 0.528 269 D N 1.265 121.829 120.400 0.273 0.000 2.390 269 D HA 0.427 5.068 4.640 0.001 0.000 0.249 269 D C 0.492 177.044 176.300 0.420 0.000 1.144 269 D CA 0.901 55.120 54.000 0.366 0.000 0.880 269 D CB 1.056 42.173 40.800 0.528 0.000 1.182 269 D HN 0.157 nan 8.370 nan 0.000 0.451 270 T N 1.184 115.936 114.554 0.330 0.000 2.829 270 T HA 0.421 4.772 4.350 0.001 0.000 0.280 270 T C 0.013 174.786 174.700 0.123 0.000 0.999 270 T CA -0.690 61.556 62.100 0.245 0.000 0.983 270 T CB 1.816 70.747 68.868 0.105 0.000 0.968 270 T HN -0.026 nan 8.240 nan 0.000 0.446 271 V N 3.835 123.736 119.914 -0.022 0.000 2.459 271 V HA 0.572 4.693 4.120 0.001 0.000 0.295 271 V C -1.181 174.737 176.094 -0.293 0.000 1.029 271 V CA -0.721 61.498 62.300 -0.135 0.000 0.874 271 V CB 0.791 32.476 31.823 -0.231 0.000 0.985 271 V HN 0.806 nan 8.190 nan 0.000 0.438 272 Y N 1.559 121.765 120.300 -0.157 0.000 2.662 272 Y HA 0.807 5.357 4.550 0.001 0.000 0.335 272 Y C 0.591 176.242 175.900 -0.416 0.000 1.066 272 Y CA -0.924 57.059 58.100 -0.196 0.000 1.116 272 Y CB 2.144 40.556 38.460 -0.079 0.000 1.308 272 Y HN 0.670 nan 8.280 nan 0.000 0.502 273 T N -0.728 113.679 114.554 -0.243 0.000 2.901 273 T HA 0.814 5.164 4.350 0.001 0.000 0.293 273 T C -1.350 173.178 174.700 -0.285 0.000 1.084 273 T CA -0.723 61.080 62.100 -0.494 0.000 1.008 273 T CB 2.127 70.572 68.868 -0.704 0.000 1.170 273 T HN 0.757 nan 8.240 nan 0.000 0.509 274 I N 0.271 120.661 120.570 -0.300 0.000 2.722 274 I HA 0.371 4.541 4.170 0.001 0.000 0.292 274 I C -1.408 174.625 176.117 -0.139 0.000 1.267 274 I CA -0.731 60.481 61.300 -0.147 0.000 1.036 274 I CB 2.104 40.045 38.000 -0.098 0.000 1.281 274 I HN 0.644 nan 8.210 nan 0.000 0.423 275 E N 6.559 126.712 120.200 -0.078 0.000 2.152 275 E HA 0.328 4.678 4.350 0.001 0.000 0.285 275 E C -0.916 175.669 176.600 -0.025 0.000 1.043 275 E CA -0.263 56.100 56.400 -0.062 0.000 0.839 275 E CB 1.772 31.442 29.700 -0.051 0.000 1.069 275 E HN 0.317 nan 8.360 nan 0.000 0.399 276 V N 5.398 125.312 119.914 -0.001 0.000 2.483 276 V HA 0.127 4.247 4.120 0.001 0.000 0.295 276 V C -1.409 174.715 176.094 0.050 0.000 1.035 276 V CA -1.745 60.590 62.300 0.059 0.000 0.896 276 V CB 1.569 33.471 31.823 0.132 0.000 0.986 276 V HN 0.435 nan 8.190 nan 0.000 0.447 277 P HA -0.206 nan 4.420 nan 0.000 0.224 277 P C 0.643 177.757 177.300 -0.310 0.000 1.154 277 P CA 2.173 65.230 63.100 -0.072 0.000 0.868 277 P CB 0.023 31.787 31.700 0.107 0.000 0.782 278 F N -5.524 114.270 119.950 -0.260 0.000 2.856 278 F HA 0.137 4.665 4.527 0.000 0.000 0.338 278 F C 1.633 177.105 175.800 -0.547 0.000 1.005 278 F CA -0.018 57.691 58.000 -0.485 0.000 1.155 278 F CB -0.241 38.374 39.000 -0.641 0.000 1.010 278 F HN -0.057 nan 8.300 nan 0.000 0.587 279 H N -0.723 118.443 119.070 0.161 0.000 2.575 279 H HA 0.509 5.066 4.556 0.001 0.000 0.267 279 H C 1.545 176.905 175.328 0.053 0.000 0.966 279 H CA 0.226 56.336 56.048 0.102 0.000 1.165 279 H CB -0.240 29.576 29.762 0.089 0.000 1.433 279 H HN 0.228 nan 8.280 nan 0.000 0.544 280 G N 1.067 109.912 108.800 0.074 0.000 2.525 280 G HA2 -0.338 3.622 3.960 0.001 0.000 0.248 280 G HA3 -0.338 3.622 3.960 0.001 0.000 0.248 280 G C -0.295 174.613 174.900 0.012 0.000 1.238 280 G CA -0.323 44.794 45.100 0.028 0.000 0.926 280 G HN 0.444 nan 8.290 nan 0.000 0.574 281 K N 0.923 121.314 120.400 -0.015 0.000 2.453 281 K HA 0.406 4.726 4.320 0.001 0.000 0.280 281 K C -0.433 176.090 176.600 -0.129 0.000 1.045 281 K CA 1.011 57.225 56.287 -0.122 0.000 1.059 281 K CB -0.212 32.199 32.500 -0.147 0.000 0.901 281 K HN 0.525 nan 8.250 nan 0.000 0.475 282 T N 4.768 119.178 114.554 -0.240 0.000 2.824 282 T HA 0.400 4.750 4.350 0.001 0.000 0.282 282 T C -0.953 173.509 174.700 -0.397 0.000 0.993 282 T CA -0.527 61.456 62.100 -0.195 0.000 0.967 282 T CB 0.389 69.164 68.868 -0.155 0.000 0.960 282 T HN 0.264 nan 8.240 nan 0.000 0.441 283 F N 2.373 122.116 119.950 -0.346 0.000 2.397 283 F HA 0.653 5.181 4.527 0.001 0.000 0.331 283 F C 0.366 175.888 175.800 -0.462 0.000 1.090 283 F CA -1.255 56.504 58.000 -0.402 0.000 1.065 283 F CB 0.906 39.641 39.000 -0.443 0.000 1.184 283 F HN 0.313 nan 8.300 nan 0.000 0.499 284 I N 4.263 124.654 120.570 -0.298 0.000 2.468 284 I HA 0.285 4.455 4.170 0.001 0.000 0.285 284 I C -1.292 174.726 176.117 -0.165 0.000 1.039 284 I CA -0.817 60.254 61.300 -0.382 0.000 1.074 284 I CB 1.893 39.392 38.000 -0.836 0.000 1.228 284 I HN 0.323 nan 8.210 nan 0.000 0.436 285 L N 7.141 128.294 121.223 -0.116 0.000 2.289 285 L HA 0.540 4.881 4.340 0.001 0.000 0.285 285 L C -0.511 176.427 176.870 0.115 0.000 1.049 285 L CA 0.092 54.964 54.840 0.053 0.000 0.804 285 L CB 1.024 43.178 42.059 0.157 0.000 1.195 285 L HN 0.571 nan 8.230 nan 0.000 0.428 286 K N 3.112 123.637 120.400 0.208 0.000 2.463 286 K HA 0.640 4.961 4.320 0.001 0.000 0.255 286 K C -1.384 175.266 176.600 0.083 0.000 0.942 286 K CA -0.344 56.034 56.287 0.151 0.000 0.814 286 K CB 1.258 33.919 32.500 0.268 0.000 1.122 286 K HN 0.830 nan 8.250 nan 0.000 0.425 287 T N 0.892 115.486 114.554 0.066 0.000 2.921 287 T HA 0.475 4.826 4.350 0.001 0.000 0.297 287 T C -0.621 174.084 174.700 0.008 0.000 1.013 287 T CA -0.710 61.429 62.100 0.065 0.000 0.990 287 T CB 0.352 69.394 68.868 0.290 0.000 1.023 287 T HN 0.251 nan 8.240 nan 0.000 0.447 288 F N 2.180 122.273 119.950 0.239 0.000 2.384 288 F HA 0.642 5.169 4.527 0.001 0.000 0.338 288 F C 0.273 176.167 175.800 0.156 0.000 1.103 288 F CA -0.968 57.145 58.000 0.187 0.000 1.157 288 F CB 1.073 40.161 39.000 0.147 0.000 1.167 288 F HN 0.337 nan 8.300 nan 0.000 0.529 289 L N 4.627 126.039 121.223 0.315 0.000 2.386 289 L HA 0.390 4.730 4.340 0.001 0.000 0.271 289 L C -2.178 174.772 176.870 0.134 0.000 0.993 289 L CA -1.952 52.993 54.840 0.176 0.000 0.819 289 L CB 2.437 44.572 42.059 0.127 0.000 1.294 289 L HN 0.357 nan 8.230 nan 0.000 0.414 290 P HA 0.092 nan 4.420 nan 0.000 0.218 290 P C -0.741 176.574 177.300 0.025 0.000 1.793 290 P CA -0.078 63.051 63.100 0.048 0.000 0.941 290 P CB -0.239 31.478 31.700 0.029 0.000 1.919 291 C N -2.339 116.985 119.300 0.041 0.000 3.311 291 C HA 0.680 5.140 4.460 0.001 0.000 0.325 291 C C -3.208 171.815 174.990 0.055 0.000 1.352 291 C CA -2.753 56.280 59.018 0.025 0.000 1.308 291 C CB 1.360 29.094 27.740 -0.009 0.000 1.619 291 C HN 0.002 nan 8.230 nan 0.000 0.469 292 P HA 0.323 nan 4.420 nan 0.000 0.271 292 P C 0.671 178.037 177.300 0.110 0.000 1.218 292 P CA 0.652 63.799 63.100 0.077 0.000 0.780 292 P CB 0.663 32.399 31.700 0.060 0.000 0.901 293 A N 2.593 125.513 122.820 0.167 0.000 1.917 293 A HA -0.262 4.059 4.320 0.001 0.000 0.219 293 A C 2.122 179.814 177.584 0.181 0.000 1.182 293 A CA 2.107 54.295 52.037 0.252 0.000 0.633 293 A CB -1.360 17.868 19.000 0.380 0.000 0.819 293 A HN 0.569 nan 8.150 nan 0.000 0.448 294 E N -0.054 120.224 120.200 0.129 0.000 2.130 294 E HA -0.195 4.155 4.350 0.001 0.000 0.196 294 E C 1.786 178.398 176.600 0.019 0.000 0.998 294 E CA 1.261 57.660 56.400 -0.002 0.000 0.806 294 E CB -0.344 29.389 29.700 0.055 0.000 0.738 294 E HN 0.477 nan 8.360 nan 0.000 0.459 295 L N -0.128 121.110 121.223 0.025 0.000 2.027 295 L HA -0.102 4.238 4.340 0.001 0.000 0.206 295 L C 2.212 179.066 176.870 -0.027 0.000 1.074 295 L CA 1.425 56.257 54.840 -0.014 0.000 0.745 295 L CB -0.741 41.302 42.059 -0.026 0.000 0.898 295 L HN 0.155 nan 8.230 nan 0.000 0.433 296 V N -0.329 119.596 119.914 0.018 0.000 2.407 296 V HA -0.329 3.791 4.120 0.001 0.000 0.248 296 V C 2.366 178.500 176.094 0.067 0.000 1.055 296 V CA 1.828 64.144 62.300 0.026 0.000 1.049 296 V CB -1.044 30.848 31.823 0.114 0.000 0.662 296 V HN 0.525 nan 8.190 nan 0.000 0.455 297 Y N 1.325 121.571 120.300 -0.088 0.000 2.151 297 Y HA -0.301 4.250 4.550 0.001 0.000 0.284 297 Y C 2.536 178.360 175.900 -0.126 0.000 1.166 297 Y CA 2.034 60.025 58.100 -0.183 0.000 1.163 297 Y CB -0.388 37.690 38.460 -0.638 0.000 0.974 297 Y HN 0.331 nan 8.280 nan 0.000 0.511 298 Q N -0.594 119.028 119.800 -0.298 0.000 2.123 298 Q HA -0.137 4.204 4.340 0.001 0.000 0.199 298 Q C 1.979 177.869 176.000 -0.184 0.000 0.966 298 Q CA 1.399 57.007 55.803 -0.325 0.000 0.845 298 Q CB 0.017 28.649 28.738 -0.176 0.000 0.907 298 Q HN 0.458 nan 8.270 nan 0.000 0.439 299 E N -0.427 119.716 120.200 -0.095 0.000 2.230 299 E HA -0.044 4.307 4.350 0.001 0.000 0.192 299 E C 1.746 178.434 176.600 0.147 0.000 0.987 299 E CA 0.704 57.108 56.400 0.007 0.000 0.841 299 E CB 0.505 30.149 29.700 -0.093 0.000 0.783 299 E HN 0.157 nan 8.360 nan 0.000 0.481 300 V N 0.231 120.196 119.914 0.085 0.000 2.996 300 V HA 0.088 4.208 4.120 0.001 0.000 0.235 300 V C 2.109 178.237 176.094 0.057 0.000 1.205 300 V CA 0.207 62.599 62.300 0.153 0.000 1.225 300 V CB 0.141 32.073 31.823 0.182 0.000 0.995 300 V HN 0.072 nan 8.190 nan 0.000 0.484 301 I N -0.222 120.364 120.570 0.027 0.000 2.500 301 I HA -0.056 4.114 4.170 0.001 0.000 0.252 301 I C 1.927 177.967 176.117 -0.129 0.000 1.142 301 I CA 1.489 62.796 61.300 0.012 0.000 1.451 301 I CB 0.137 38.258 38.000 0.201 0.000 1.093 301 I HN 0.250 nan 8.210 nan 0.000 0.430 302 L N -0.724 120.323 121.223 -0.293 0.000 2.537 302 L HA 0.117 4.458 4.340 0.001 0.000 0.224 302 L C 0.893 177.666 176.870 -0.162 0.000 1.065 302 L CA 0.301 54.970 54.840 -0.286 0.000 0.860 302 L CB 0.219 41.979 42.059 -0.498 0.000 1.086 302 L HN 0.124 nan 8.230 nan 0.000 0.482 303 Q N 1.033 120.762 119.800 -0.119 0.000 2.916 303 Q HA 0.144 4.485 4.340 0.001 0.000 0.314 303 Q C -1.549 174.416 176.000 -0.058 0.000 1.194 303 Q CA -1.441 54.321 55.803 -0.068 0.000 1.079 303 Q CB 0.991 29.711 28.738 -0.030 0.000 1.322 303 Q HN 0.148 nan 8.270 nan 0.000 0.500 304 P HA -0.191 nan 4.420 nan 0.000 0.216 304 P C 0.559 177.786 177.300 -0.121 0.000 1.153 304 P CA 1.257 64.294 63.100 -0.105 0.000 0.848 304 P CB 0.442 32.081 31.700 -0.102 0.000 0.787 305 E N -0.642 119.502 120.200 -0.094 0.000 2.153 305 E HA -0.094 4.256 4.350 0.001 0.000 0.194 305 E C 1.029 177.570 176.600 -0.097 0.000 0.988 305 E CA 0.545 56.891 56.400 -0.090 0.000 0.811 305 E CB -0.032 29.631 29.700 -0.062 0.000 0.746 305 E HN 0.270 nan 8.360 nan 0.000 0.466 309 L N 1.118 122.198 121.223 -0.238 0.000 2.083 309 L HA -0.126 4.214 4.340 0.001 0.000 0.209 309 L C 2.337 179.171 176.870 -0.060 0.000 1.083 309 L CA 2.740 57.516 54.840 -0.107 0.000 0.752 309 L CB -0.359 41.699 42.059 -0.001 0.000 0.899 309 L HN 0.785 nan 8.230 nan 0.000 0.433 310 W N -1.610 119.615 121.300 -0.126 0.000 2.842 310 W HA 0.147 4.807 4.660 0.000 0.000 0.267 310 W C 0.698 177.063 176.519 -0.256 0.000 1.219 310 W CA -0.413 56.833 57.345 -0.165 0.000 1.458 310 W CB -0.630 28.746 29.460 -0.141 0.000 1.006 310 W HN 0.043 nan 8.180 nan 0.000 0.603 311 N N 2.934 121.142 118.700 -0.820 0.000 2.508 311 N HA 0.046 4.786 4.740 0.001 0.000 0.253 311 N C 0.629 175.888 175.510 -0.419 0.000 1.145 311 N CA -0.011 52.637 53.050 -0.671 0.000 0.973 311 N CB 0.516 38.441 38.487 -0.937 0.000 1.305 311 N HN 0.008 nan 8.380 nan 0.000 0.506 312 K N 0.607 120.703 120.400 -0.507 0.000 2.504 312 K HA -0.071 4.249 4.320 0.001 0.000 0.195 312 K C 1.770 178.324 176.600 -0.077 0.000 1.036 312 K CA 1.062 57.167 56.287 -0.302 0.000 0.984 312 K CB 0.121 32.395 32.500 -0.376 0.000 0.788 312 K HN 0.589 nan 8.250 nan 0.000 0.488 313 T N -1.704 112.870 114.554 0.032 0.000 3.118 313 T HA 0.008 4.358 4.350 0.001 0.000 0.260 313 T C 0.685 175.388 174.700 0.006 0.000 1.139 313 T CA 0.049 62.206 62.100 0.095 0.000 1.085 313 T CB -0.389 68.616 68.868 0.229 0.000 0.934 313 T HN -0.003 nan 8.240 nan 0.000 0.518 314 V N -0.490 119.379 119.914 -0.075 0.000 2.588 314 V HA 0.728 4.848 4.120 0.001 0.000 0.304 314 V C 0.762 176.776 176.094 -0.133 0.000 1.042 314 V CA -0.176 62.054 62.300 -0.117 0.000 0.877 314 V CB 1.589 33.309 31.823 -0.172 0.000 0.996 314 V HN 0.276 nan 8.190 nan 0.000 0.425 315 T N 0.663 115.148 114.554 -0.115 0.000 3.044 315 T HA 0.703 5.054 4.350 0.001 0.000 0.250 315 T C 0.581 175.225 174.700 -0.094 0.000 1.081 315 T CA 0.563 62.607 62.100 -0.092 0.000 1.040 315 T CB 0.298 69.136 68.868 -0.050 0.000 0.962 315 T HN 1.870 nan 8.240 nan 0.000 0.506 316 A N -0.312 122.431 122.820 -0.128 0.000 2.589 316 A HA 0.680 5.000 4.320 0.001 0.000 0.296 316 A C -1.353 176.145 177.584 -0.143 0.000 1.062 316 A CA -0.890 51.084 52.037 -0.104 0.000 0.686 316 A CB 1.430 20.404 19.000 -0.043 0.000 1.282 316 A HN 0.559 nan 8.150 nan 0.000 0.404 317 C N 2.130 121.372 119.300 -0.097 0.000 2.716 317 C HA 0.731 5.191 4.460 0.001 0.000 0.366 317 C C -1.506 173.464 174.990 -0.034 0.000 1.073 317 C CA -0.185 58.773 59.018 -0.099 0.000 1.260 317 C CB 0.786 28.443 27.740 -0.137 0.000 1.755 317 C HN 1.058 nan 8.230 nan 0.000 0.475 318 Q N 5.417 125.228 119.800 0.019 0.000 2.347 318 Q HA 0.714 5.055 4.340 0.001 0.000 0.271 318 Q C -1.220 174.777 176.000 -0.005 0.000 1.064 318 Q CA -0.833 54.983 55.803 0.022 0.000 0.800 318 Q CB 2.069 30.843 28.738 0.061 0.000 1.304 318 Q HN 0.729 nan 8.270 nan 0.000 0.438 319 I N 3.295 123.843 120.570 -0.037 0.000 2.371 319 I HA 0.043 4.213 4.170 0.001 0.000 0.290 319 I C 0.737 176.804 176.117 -0.082 0.000 1.028 319 I CA -0.255 61.008 61.300 -0.063 0.000 1.345 319 I CB 0.805 38.770 38.000 -0.057 0.000 1.407 319 I HN 0.686 nan 8.210 nan 0.000 0.501 320 L N 4.934 126.071 121.223 -0.144 0.000 2.298 320 L HA 0.197 4.538 4.340 0.001 0.000 0.209 320 L C 0.689 177.458 176.870 -0.168 0.000 1.084 320 L CA 0.521 55.227 54.840 -0.223 0.000 0.816 320 L CB -0.065 41.688 42.059 -0.510 0.000 0.967 320 L HN 0.649 nan 8.230 nan 0.000 0.460 321 Q N -0.178 119.541 119.800 -0.135 0.000 2.545 321 Q HA 0.390 4.731 4.340 0.001 0.000 0.273 321 Q C -1.475 174.499 176.000 -0.043 0.000 0.975 321 Q CA -0.662 55.115 55.803 -0.042 0.000 0.876 321 Q CB 2.044 30.811 28.738 0.048 0.000 1.472 321 Q HN 0.082 nan 8.270 nan 0.000 0.389 322 R N 1.001 121.504 120.500 0.005 0.000 2.637 322 R HA 0.740 5.080 4.340 0.001 0.000 0.291 322 R C -1.223 175.107 176.300 0.049 0.000 0.963 322 R CA -0.670 55.434 56.100 0.008 0.000 0.901 322 R CB 2.335 32.645 30.300 0.017 0.000 1.160 322 R HN 0.310 nan 8.270 nan 0.000 0.457 323 V N 3.041 122.974 119.914 0.031 0.000 2.540 323 V HA 0.241 4.361 4.120 0.001 0.000 0.302 323 V C 0.200 176.316 176.094 0.037 0.000 1.035 323 V CA -0.694 61.626 62.300 0.034 0.000 0.873 323 V CB 1.222 33.012 31.823 -0.055 0.000 0.992 323 V HN 1.036 nan 8.190 nan 0.000 0.428 324 E N 2.349 122.648 120.200 0.165 0.000 4.479 324 E HA -0.343 4.007 4.350 0.001 0.000 0.204 324 E C -0.467 176.197 176.600 0.106 0.000 1.503 324 E CA 1.695 58.213 56.400 0.196 0.000 2.489 324 E CB -0.638 29.150 29.700 0.146 0.000 2.112 324 E HN 0.626 nan 8.360 nan 0.000 0.447 325 D N -0.304 120.151 120.400 0.092 0.000 2.355 325 D HA 0.083 4.723 4.640 0.001 0.000 0.206 325 D C 1.034 177.366 176.300 0.053 0.000 1.010 325 D CA 0.863 54.904 54.000 0.068 0.000 0.875 325 D CB -0.019 40.824 40.800 0.071 0.000 0.966 325 D HN 0.353 nan 8.370 nan 0.000 0.512 326 N N -0.168 118.561 118.700 0.047 0.000 2.299 326 N HA -0.012 4.728 4.740 0.001 0.000 0.187 326 N C 0.347 175.866 175.510 0.016 0.000 1.099 326 N CA 0.376 53.449 53.050 0.039 0.000 0.867 326 N CB 0.743 39.256 38.487 0.042 0.000 0.974 326 N HN 0.150 nan 8.380 nan 0.000 0.477 327 T N -0.009 114.543 114.554 -0.005 0.000 2.824 327 T HA 0.657 5.008 4.350 0.001 0.000 0.282 327 T C -0.804 173.868 174.700 -0.046 0.000 0.993 327 T CA -0.714 61.369 62.100 -0.028 0.000 0.967 327 T CB 1.028 69.873 68.868 -0.038 0.000 0.960 327 T HN -0.079 nan 8.240 nan 0.000 0.441 328 L N 4.049 125.231 121.223 -0.068 0.000 2.370 328 L HA 0.678 5.018 4.340 0.001 0.000 0.266 328 L C -0.645 176.129 176.870 -0.161 0.000 1.002 328 L CA -1.459 53.324 54.840 -0.095 0.000 0.818 328 L CB 2.100 44.117 42.059 -0.071 0.000 1.325 328 L HN 0.503 nan 8.230 nan 0.000 0.418 329 I N 1.865 122.311 120.570 -0.206 0.000 2.355 329 I HA 0.378 4.548 4.170 0.001 0.000 0.288 329 I C 0.132 176.140 176.117 -0.182 0.000 0.999 329 I CA -0.040 61.101 61.300 -0.265 0.000 1.163 329 I CB 1.454 39.205 38.000 -0.415 0.000 1.316 329 I HN 0.730 nan 8.210 nan 0.000 0.454 330 S N 6.607 122.235 115.700 -0.121 0.000 2.638 330 S HA 0.687 5.157 4.470 0.001 0.000 0.302 330 S C -1.130 173.481 174.600 0.019 0.000 1.096 330 S CA -0.661 57.500 58.200 -0.065 0.000 0.953 330 S CB 2.597 65.752 63.200 -0.075 0.000 1.107 330 S HN 0.423 nan 8.310 nan 0.000 0.503 331 Y N 0.951 121.196 120.300 -0.092 0.000 2.393 331 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 331 Y C -1.337 174.537 175.900 -0.042 0.000 0.988 331 Y CA -0.886 57.182 58.100 -0.052 0.000 1.078 331 Y CB 1.560 39.982 38.460 -0.064 0.000 1.203 331 Y HN 0.824 nan 8.280 nan 0.000 0.453 332 D N 4.941 124.971 120.400 -0.617 0.000 2.857 332 D HA 0.475 5.116 4.640 0.001 0.000 0.227 332 D C -1.509 174.476 176.300 -0.525 0.000 1.192 332 D CA -0.453 53.277 54.000 -0.449 0.000 0.857 332 D CB 2.839 43.501 40.800 -0.230 0.000 1.645 332 D HN 0.312 nan 8.370 nan 0.000 0.482 333 V N 1.323 120.991 119.914 -0.410 0.000 2.483 333 V HA 0.306 4.426 4.120 0.001 0.000 0.297 333 V C 0.307 176.281 176.094 -0.200 0.000 1.027 333 V CA -0.731 61.325 62.300 -0.407 0.000 0.855 333 V CB 1.622 33.148 31.823 -0.496 0.000 0.995 333 V HN 0.690 nan 8.190 nan 0.000 0.424 334 S N 4.060 119.715 115.700 -0.074 0.000 2.586 334 S HA 0.797 5.267 4.470 0.001 0.000 0.274 334 S C 0.239 174.815 174.600 -0.039 0.000 1.281 334 S CA -0.135 58.064 58.200 -0.002 0.000 1.035 334 S CB 1.634 64.921 63.200 0.145 0.000 0.962 334 S HN 1.315 nan 8.310 nan 0.000 0.512 335 A N 2.373 125.184 122.820 -0.014 0.000 2.366 335 A HA 0.625 4.945 4.320 0.001 0.000 0.249 335 A C 0.995 178.592 177.584 0.021 0.000 1.084 335 A CA -0.185 51.853 52.037 0.001 0.000 0.794 335 A CB -0.717 18.288 19.000 0.008 0.000 1.034 335 A HN 1.417 nan 8.150 nan 0.000 0.491 336 G N -0.677 108.141 108.800 0.029 0.000 2.484 336 G HA2 0.560 4.520 3.960 0.001 0.000 0.235 336 G HA3 0.560 4.520 3.960 0.001 0.000 0.235 336 G C 0.121 175.036 174.900 0.025 0.000 1.282 336 G CA 0.546 45.664 45.100 0.030 0.000 0.857 336 G HN 1.618 nan 8.290 nan 0.000 0.571 337 A N 0.545 123.374 122.820 0.016 0.000 2.485 337 A HA 0.942 5.262 4.320 0.001 0.000 0.292 337 A C 0.666 178.249 177.584 -0.002 0.000 1.147 337 A CA 0.192 52.236 52.037 0.011 0.000 0.750 337 A CB 1.029 20.032 19.000 0.005 0.000 1.331 337 A HN 2.696 nan 8.150 nan 0.000 0.419 338 A N -0.636 122.183 122.820 -0.003 0.000 2.578 338 A HA 0.347 4.667 4.320 0.001 0.000 0.298 338 A C 1.811 179.393 177.584 -0.002 0.000 1.472 338 A CA 1.479 53.511 52.037 -0.008 0.000 0.734 338 A CB -1.853 17.128 19.000 -0.031 0.000 1.091 338 A HN 3.071 nan 8.150 nan 0.000 0.426 339 G N -1.150 107.653 108.800 0.006 0.000 2.379 339 G HA2 0.234 4.194 3.960 0.001 0.000 0.297 339 G HA3 0.234 4.194 3.960 0.001 0.000 0.297 339 G C 1.370 176.273 174.900 0.004 0.000 1.004 339 G CA 1.167 46.270 45.100 0.006 0.000 0.921 339 G HN 3.082 nan 8.290 nan 0.000 0.511 340 G N -3.229 105.574 108.800 0.005 0.000 2.159 340 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 340 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 340 G C 1.229 176.128 174.900 -0.003 0.000 0.977 340 G CA 0.873 45.976 45.100 0.004 0.000 0.652 340 G HN 1.407 nan 8.290 nan 0.000 0.531 341 V N -0.366 119.541 119.914 -0.011 0.000 2.488 341 V HA 0.084 4.205 4.120 0.001 0.000 0.246 341 V C 1.584 177.660 176.094 -0.030 0.000 1.046 341 V CA 1.684 63.971 62.300 -0.023 0.000 1.053 341 V CB 0.448 32.251 31.823 -0.034 0.000 0.679 341 V HN 0.295 nan 8.190 nan 0.000 0.458 342 V N 1.164 121.061 119.914 -0.028 0.000 2.333 342 V HA 0.333 4.454 4.120 0.001 0.000 0.274 342 V C 0.309 176.400 176.094 -0.007 0.000 1.028 342 V CA -0.315 61.968 62.300 -0.028 0.000 0.851 342 V CB 1.001 32.800 31.823 -0.040 0.000 1.000 342 V HN 0.321 nan 8.190 nan 0.000 0.456 343 S N 7.462 123.162 115.700 -0.000 0.000 2.600 343 S HA 0.319 4.789 4.470 0.001 0.000 0.265 343 S C -2.135 172.483 174.600 0.030 0.000 1.325 343 S CA -0.663 57.549 58.200 0.021 0.000 1.002 343 S CB 0.455 63.671 63.200 0.026 0.000 0.921 343 S HN 0.650 nan 8.310 nan 0.000 0.554 344 P HA 0.268 nan 4.420 nan 0.000 0.267 344 P C -0.571 176.722 177.300 -0.012 0.000 1.200 344 P CA -0.128 62.995 63.100 0.037 0.000 0.772 344 P CB 0.440 32.211 31.700 0.118 0.000 0.855 345 R N 1.379 121.782 120.500 -0.163 0.000 2.795 345 R HA 0.478 4.818 4.340 0.001 0.000 0.275 345 R C -0.479 175.453 176.300 -0.613 0.000 0.981 345 R CA -0.586 55.293 56.100 -0.369 0.000 0.917 345 R CB 1.013 30.999 30.300 -0.523 0.000 1.202 345 R HN 0.503 nan 8.270 nan 0.000 0.469 346 D N 0.597 120.577 120.400 -0.699 0.000 2.350 346 D HA 0.528 5.168 4.640 0.001 0.000 0.238 346 D C -0.883 174.998 176.300 -0.698 0.000 0.989 346 D CA -0.319 53.305 54.000 -0.627 0.000 0.921 346 D CB 1.086 41.628 40.800 -0.430 0.000 1.297 346 D HN 0.234 nan 8.370 nan 0.000 0.490 347 F N -0.876 118.901 119.950 -0.287 0.000 2.631 347 F HA 0.496 5.023 4.527 0.000 0.000 0.308 347 F C -0.593 175.167 175.800 -0.068 0.000 1.097 347 F CA -1.086 56.837 58.000 -0.129 0.000 0.952 347 F CB 2.434 41.350 39.000 -0.141 0.000 1.307 347 F HN 0.096 nan 8.300 nan 0.000 0.450 348 V N 2.819 122.871 119.914 0.230 0.000 2.443 348 V HA 0.487 4.607 4.120 0.001 0.000 0.293 348 V C -0.885 175.285 176.094 0.126 0.000 1.021 348 V CA -0.778 61.634 62.300 0.187 0.000 0.848 348 V CB 1.552 33.497 31.823 0.204 0.000 0.998 348 V HN 0.719 nan 8.190 nan 0.000 0.424 349 N N 2.263 120.994 118.700 0.052 0.000 2.265 349 N HA 0.624 5.364 4.740 0.001 0.000 0.300 349 N C -1.219 174.257 175.510 -0.057 0.000 1.148 349 N CA -0.423 52.630 53.050 0.005 0.000 0.772 349 N CB 3.014 41.481 38.487 -0.034 0.000 1.434 349 N HN 0.464 nan 8.380 nan 0.000 0.481 350 V N 1.891 121.773 119.914 -0.053 0.000 2.513 350 V HA 0.710 4.831 4.120 0.001 0.000 0.299 350 V C -0.775 175.283 176.094 -0.059 0.000 1.035 350 V CA -0.435 61.804 62.300 -0.101 0.000 0.889 350 V CB 1.050 32.835 31.823 -0.063 0.000 0.988 350 V HN 0.770 nan 8.190 nan 0.000 0.440 351 R N 5.232 125.692 120.500 -0.065 0.000 2.739 351 R HA 0.613 4.954 4.340 0.001 0.000 0.271 351 R C -1.473 174.811 176.300 -0.026 0.000 1.010 351 R CA -1.016 55.060 56.100 -0.039 0.000 0.897 351 R CB 2.010 32.288 30.300 -0.036 0.000 1.236 351 R HN 0.785 nan 8.270 nan 0.000 0.466 352 R N 2.355 122.853 120.500 -0.003 0.000 2.569 352 R HA 0.421 4.762 4.340 0.001 0.000 0.293 352 R C -1.247 175.073 176.300 0.035 0.000 1.186 352 R CA -0.436 55.670 56.100 0.011 0.000 0.956 352 R CB 1.134 31.440 30.300 0.011 0.000 1.196 352 R HN 0.731 nan 8.270 nan 0.000 0.444 353 I N 3.466 124.068 120.570 0.054 0.000 2.359 353 I HA 0.318 4.488 4.170 0.001 0.000 0.294 353 I C -0.149 176.031 176.117 0.105 0.000 0.987 353 I CA -0.392 60.968 61.300 0.100 0.000 1.225 353 I CB 1.794 39.869 38.000 0.125 0.000 1.366 353 I HN 0.484 nan 8.210 nan 0.000 0.466 354 E N 6.205 126.474 120.200 0.114 0.000 2.256 354 E HA 0.466 4.816 4.350 0.001 0.000 0.268 354 E C -1.159 175.491 176.600 0.082 0.000 0.877 354 E CA -0.987 55.462 56.400 0.081 0.000 0.757 354 E CB 2.461 32.187 29.700 0.043 0.000 1.183 354 E HN 0.440 nan 8.360 nan 0.000 0.418 355 R N 2.574 123.106 120.500 0.054 0.000 2.265 355 R HA 0.428 4.768 4.340 0.001 0.000 0.328 355 R C 0.073 176.316 176.300 -0.095 0.000 0.969 355 R CA -0.373 55.726 56.100 -0.001 0.000 0.832 355 R CB 1.414 31.748 30.300 0.056 0.000 1.139 355 R HN 0.286 nan 8.270 nan 0.000 0.457 356 R N 0.892 121.261 120.500 -0.219 0.000 2.944 356 R HA 0.376 4.716 4.340 0.001 0.000 0.233 356 R C 1.061 177.214 176.300 -0.246 0.000 1.346 356 R CA -1.003 54.989 56.100 -0.180 0.000 1.082 356 R CB 0.865 31.082 30.300 -0.138 0.000 1.434 356 R HN 0.443 nan 8.270 nan 0.000 0.510 357 R N 0.905 121.307 120.500 -0.163 0.000 2.070 357 R HA -0.147 4.194 4.340 0.001 0.000 0.233 357 R C 0.644 176.834 176.300 -0.183 0.000 1.137 357 R CA 2.470 58.487 56.100 -0.138 0.000 0.945 357 R CB -0.127 30.123 30.300 -0.084 0.000 0.845 357 R HN 0.691 nan 8.270 nan 0.000 0.430 358 D N -0.293 120.001 120.400 -0.178 0.000 2.462 358 D HA 0.037 4.677 4.640 0.001 0.000 0.221 358 D C -0.426 175.751 176.300 -0.206 0.000 1.173 358 D CA -0.376 53.528 54.000 -0.159 0.000 0.831 358 D CB 0.137 40.886 40.800 -0.085 0.000 1.001 358 D HN 0.402 nan 8.370 nan 0.000 0.499 359 R N -1.641 118.640 120.500 -0.365 0.000 2.753 359 R HA 0.397 4.737 4.340 0.001 0.000 0.272 359 R C -2.002 173.969 176.300 -0.547 0.000 1.034 359 R CA -0.882 55.008 56.100 -0.351 0.000 0.869 359 R CB 0.149 30.374 30.300 -0.126 0.000 1.264 359 R HN -0.120 nan 8.270 nan 0.000 0.481 360 Y N 1.370 121.643 120.300 -0.044 0.000 2.376 360 Y HA 0.603 5.153 4.550 0.001 0.000 0.340 360 Y C -0.704 175.223 175.900 0.044 0.000 0.965 360 Y CA -1.044 57.011 58.100 -0.075 0.000 1.078 360 Y CB 2.082 40.428 38.460 -0.189 0.000 1.193 360 Y HN 0.344 nan 8.280 nan 0.000 0.452 361 L N 2.048 123.380 121.223 0.182 0.000 2.370 361 L HA 0.683 5.023 4.340 0.001 0.000 0.266 361 L C -0.265 176.694 176.870 0.147 0.000 1.002 361 L CA -0.618 54.306 54.840 0.140 0.000 0.818 361 L CB 2.322 44.423 42.059 0.071 0.000 1.325 361 L HN 0.558 nan 8.230 nan 0.000 0.418 362 S N 0.785 116.552 115.700 0.112 0.000 2.745 362 S HA 0.716 5.186 4.470 0.001 0.000 0.283 362 S C -0.986 173.634 174.600 0.034 0.000 1.170 362 S CA -0.377 57.868 58.200 0.075 0.000 1.119 362 S CB 0.526 63.766 63.200 0.066 0.000 1.035 362 S HN 0.569 nan 8.310 nan 0.000 0.483 363 S N 2.943 118.656 115.700 0.022 0.000 2.509 363 S HA 0.916 5.387 4.470 0.001 0.000 0.297 363 S C 0.305 174.900 174.600 -0.009 0.000 1.118 363 S CA -0.662 57.541 58.200 0.005 0.000 1.074 363 S CB 1.635 64.837 63.200 0.003 0.000 1.038 363 S HN 0.984 nan 8.310 nan 0.000 0.498 364 G N 0.553 109.341 108.800 -0.020 0.000 2.687 364 G HA2 0.813 4.773 3.960 0.001 0.000 0.291 364 G HA3 0.813 4.773 3.960 0.001 0.000 0.291 364 G C -1.670 173.211 174.900 -0.032 0.000 1.420 364 G CA -0.591 44.493 45.100 -0.027 0.000 0.796 364 G HN 0.741 nan 8.290 nan 0.000 0.485 365 I N -1.055 119.503 120.570 -0.019 0.000 2.947 365 I HA 0.621 4.791 4.170 0.001 0.000 0.301 365 I C -0.039 176.096 176.117 0.030 0.000 1.453 365 I CA -1.047 60.249 61.300 -0.007 0.000 0.984 365 I CB 1.868 39.860 38.000 -0.013 0.000 1.333 365 I HN 1.005 nan 8.210 nan 0.000 0.475 366 A N 3.120 125.976 122.820 0.061 0.000 2.520 366 A HA 0.547 4.867 4.320 0.001 0.000 0.235 366 A C -0.057 177.590 177.584 0.106 0.000 1.065 366 A CA 0.757 52.854 52.037 0.099 0.000 0.764 366 A CB 0.370 19.445 19.000 0.124 0.000 1.002 366 A HN 0.766 nan 8.150 nan 0.000 0.502 367 T N 0.197 114.827 114.554 0.127 0.000 2.754 367 T HA 0.599 4.950 4.350 0.001 0.000 0.296 367 T C -0.408 174.406 174.700 0.189 0.000 1.205 367 T CA -0.271 61.933 62.100 0.174 0.000 1.009 367 T CB 1.338 70.350 68.868 0.240 0.000 1.368 367 T HN 0.685 nan 8.240 nan 0.000 0.509 368 S N 1.039 116.879 115.700 0.233 0.000 2.537 368 S HA 0.641 5.112 4.470 0.001 0.000 0.301 368 S C -1.528 173.243 174.600 0.286 0.000 1.092 368 S CA -0.562 57.759 58.200 0.201 0.000 1.048 368 S CB 0.764 64.037 63.200 0.121 0.000 1.053 368 S HN 0.633 nan 8.310 nan 0.000 0.501 369 H N 1.322 120.477 119.070 0.142 0.000 3.017 369 H HA 0.206 4.762 4.556 0.001 0.000 0.340 369 H C 0.766 176.140 175.328 0.077 0.000 1.014 369 H CA -0.263 55.870 56.048 0.141 0.000 1.341 369 H CB 1.609 31.429 29.762 0.098 0.000 1.739 369 H HN 0.690 nan 8.280 nan 0.000 0.506 370 S N 2.636 118.285 115.700 -0.084 0.000 2.465 370 S HA -0.132 4.338 4.470 0.001 0.000 0.241 370 S C 1.758 176.417 174.600 0.098 0.000 1.000 370 S CA 0.932 59.133 58.200 0.002 0.000 0.964 370 S CB -0.051 63.114 63.200 -0.059 0.000 0.763 370 S HN 0.541 nan 8.310 nan 0.000 0.512 371 A N 0.577 123.575 122.820 0.297 0.000 2.169 371 A HA 0.265 4.585 4.320 0.001 0.000 0.212 371 A C 1.017 178.628 177.584 0.046 0.000 1.153 371 A CA 0.299 52.443 52.037 0.177 0.000 0.756 371 A CB 0.077 19.193 19.000 0.194 0.000 0.813 371 A HN 0.268 nan 8.150 nan 0.000 0.471 372 K N 0.976 121.422 120.400 0.077 0.000 2.954 372 K HA 0.284 4.604 4.320 0.001 0.000 0.171 372 K C -3.096 173.528 176.600 0.041 0.000 1.079 372 K CA -1.807 54.454 56.287 -0.043 0.000 0.908 372 K CB 1.162 33.592 32.500 -0.116 0.000 1.142 372 K HN 0.294 nan 8.250 nan 0.000 0.613 373 P HA 0.246 nan 4.420 nan 0.000 0.274 373 P C -2.432 174.899 177.300 0.052 0.000 1.246 373 P CA -1.100 62.029 63.100 0.048 0.000 0.795 373 P CB -0.037 31.684 31.700 0.035 0.000 1.006 374 P HA 0.121 nan 4.420 nan 0.000 0.272 374 P C -0.214 177.116 177.300 0.049 0.000 1.223 374 P CA 0.296 63.430 63.100 0.056 0.000 0.784 374 P CB 0.470 32.195 31.700 0.042 0.000 0.923 375 T N -2.906 111.673 114.554 0.041 0.000 2.804 375 T HA 0.261 4.611 4.350 0.001 0.000 0.290 375 T C 1.417 176.103 174.700 -0.024 0.000 1.099 375 T CA -0.501 61.615 62.100 0.027 0.000 1.011 375 T CB 0.751 69.607 68.868 -0.020 0.000 1.291 375 T HN 0.590 nan 8.240 nan 0.000 0.523 376 H N 0.187 119.247 119.070 -0.017 0.000 2.491 376 H HA 0.111 4.667 4.556 0.000 0.000 0.290 376 H C 1.673 176.950 175.328 -0.085 0.000 1.050 376 H CA 1.257 57.282 56.048 -0.039 0.000 1.309 376 H CB -0.152 29.584 29.762 -0.043 0.000 1.392 376 H HN 0.709 nan 8.280 nan 0.000 0.554 377 K N 0.025 119.876 120.400 -0.916 0.000 2.103 377 K HA -0.087 4.233 4.320 0.001 0.000 0.207 377 K C -0.406 175.774 176.600 -0.699 0.000 1.048 377 K CA 1.156 56.946 56.287 -0.829 0.000 0.930 377 K CB 0.208 32.225 32.500 -0.804 0.000 0.716 377 K HN 0.280 nan 8.250 nan 0.000 0.444 378 Y N -1.790 118.422 120.300 -0.147 0.000 2.597 378 Y HA 0.276 4.826 4.550 0.000 0.000 0.340 378 Y C -0.665 175.172 175.900 -0.105 0.000 1.097 378 Y CA -1.471 56.565 58.100 -0.107 0.000 1.037 378 Y CB 1.688 40.086 38.460 -0.104 0.000 1.305 378 Y HN -0.434 nan 8.280 nan 0.000 0.463 379 V N 2.408 122.364 119.914 0.071 0.000 2.637 379 V HA 0.166 4.287 4.120 0.001 0.000 0.296 379 V C 0.040 176.074 176.094 -0.099 0.000 1.046 379 V CA -0.236 62.051 62.300 -0.021 0.000 1.066 379 V CB 0.894 32.688 31.823 -0.048 0.000 0.968 379 V HN 0.560 nan 8.190 nan 0.000 0.483 380 R N 4.195 124.635 120.500 -0.100 0.000 2.248 380 R HA 0.440 4.780 4.340 0.001 0.000 0.337 380 R C 0.296 176.445 176.300 -0.253 0.000 1.106 380 R CA 0.082 56.079 56.100 -0.173 0.000 0.959 380 R CB 0.246 30.512 30.300 -0.057 0.000 1.075 380 R HN 0.819 nan 8.270 nan 0.000 0.480 381 G N 2.418 110.877 108.800 -0.569 0.000 2.599 381 G HA2 0.294 4.255 3.960 0.001 0.000 0.264 381 G HA3 0.294 4.255 3.960 0.001 0.000 0.264 381 G C -0.963 173.857 174.900 -0.133 0.000 1.200 381 G CA -0.514 44.308 45.100 -0.463 0.000 0.896 381 G HN 0.667 nan 8.290 nan 0.000 0.536 382 E N 0.461 120.751 120.200 0.150 0.000 2.281 382 E HA 0.135 4.485 4.350 0.001 0.000 0.266 382 E C -0.917 175.825 176.600 0.237 0.000 0.893 382 E CA -0.800 55.732 56.400 0.220 0.000 0.798 382 E CB 1.432 31.204 29.700 0.121 0.000 1.245 382 E HN 0.339 nan 8.360 nan 0.000 0.410 383 N N 1.380 120.215 118.700 0.225 0.000 2.530 383 N HA 0.222 4.962 4.740 0.001 0.000 0.273 383 N C 0.173 175.724 175.510 0.068 0.000 1.173 383 N CA 0.127 53.231 53.050 0.089 0.000 0.967 383 N CB 1.429 39.907 38.487 -0.015 0.000 1.109 383 N HN 0.581 nan 8.380 nan 0.000 0.453 384 G N 1.073 109.898 108.800 0.042 0.000 2.531 384 G HA2 0.412 4.372 3.960 0.001 0.000 0.281 384 G HA3 0.412 4.372 3.960 0.001 0.000 0.281 384 G C -2.562 172.275 174.900 -0.105 0.000 1.382 384 G CA -0.922 44.184 45.100 0.010 0.000 1.045 384 G HN 0.337 nan 8.290 nan 0.000 0.533 385 P HA 0.421 nan 4.420 nan 0.000 0.271 385 P C 0.194 177.413 177.300 -0.135 0.000 1.216 385 P CA 0.241 63.209 63.100 -0.219 0.000 0.771 385 P CB 1.372 32.870 31.700 -0.337 0.000 0.864 386 G N 0.252 109.004 108.800 -0.080 0.000 2.428 386 G HA2 0.655 4.615 3.960 0.001 0.000 0.304 386 G HA3 0.655 4.615 3.960 0.001 0.000 0.304 386 G C -1.067 173.832 174.900 -0.001 0.000 1.303 386 G CA -0.069 45.002 45.100 -0.048 0.000 0.825 386 G HN 0.768 nan 8.290 nan 0.000 0.484 390 V N 5.877 125.930 119.914 0.231 0.000 2.384 390 V HA 0.535 4.656 4.120 0.001 0.000 0.287 390 V C -0.232 175.991 176.094 0.216 0.000 1.020 390 V CA -0.547 61.942 62.300 0.315 0.000 0.850 390 V CB 1.555 33.652 31.823 0.456 0.000 0.987 390 V HN 0.457 nan 8.190 nan 0.000 0.436 391 L N 5.094 126.420 121.223 0.173 0.000 2.272 391 L HA 0.508 4.848 4.340 0.001 0.000 0.289 391 L C 0.317 177.262 176.870 0.125 0.000 1.032 391 L CA -0.585 54.319 54.840 0.107 0.000 0.810 391 L CB 1.028 43.150 42.059 0.105 0.000 1.205 391 L HN 0.524 nan 8.230 nan 0.000 0.422 392 K N 1.601 122.038 120.400 0.061 0.000 2.382 392 K HA 0.157 4.478 4.320 0.001 0.000 0.275 392 K C 0.243 176.883 176.600 0.067 0.000 1.009 392 K CA -0.121 56.209 56.287 0.072 0.000 0.970 392 K CB 0.991 33.495 32.500 0.007 0.000 0.934 392 K HN 0.511 nan 8.250 nan 0.000 0.479 393 S N 1.596 117.342 115.700 0.077 0.000 2.499 393 S HA 0.252 4.723 4.470 0.001 0.000 0.275 393 S C 0.873 175.491 174.600 0.031 0.000 1.257 393 S CA -0.523 57.712 58.200 0.058 0.000 1.050 393 S CB 1.019 64.253 63.200 0.056 0.000 0.937 393 S HN 0.650 nan 8.310 nan 0.000 0.490 394 A N 3.804 126.635 122.820 0.019 0.000 2.167 394 A HA 0.111 4.432 4.320 0.001 0.000 0.214 394 A C 2.012 179.599 177.584 0.004 0.000 1.151 394 A CA 1.075 53.116 52.037 0.007 0.000 0.735 394 A CB -0.441 18.558 19.000 -0.000 0.000 0.802 394 A HN 1.123 nan 8.150 nan 0.000 0.467 395 S N -1.830 113.872 115.700 0.003 0.000 2.526 395 S HA 0.177 4.648 4.470 0.001 0.000 0.220 395 S C 0.219 174.818 174.600 -0.002 0.000 1.017 395 S CA 0.078 58.276 58.200 -0.003 0.000 0.930 395 S CB -0.287 62.906 63.200 -0.012 0.000 0.856 395 S HN 0.558 nan 8.310 nan 0.000 0.497 396 N N 1.401 120.104 118.700 0.005 0.000 2.664 396 N HA 0.251 4.991 4.740 0.001 0.000 0.268 396 N C -2.745 172.778 175.510 0.023 0.000 1.222 396 N CA -1.383 51.671 53.050 0.008 0.000 0.805 396 N CB 1.694 40.179 38.487 -0.002 0.000 1.399 396 N HN -0.075 nan 8.380 nan 0.000 0.547 397 P HA -0.061 nan 4.420 nan 0.000 0.236 397 P C 0.460 177.785 177.300 0.042 0.000 1.172 397 P CA 0.532 63.655 63.100 0.038 0.000 0.759 397 P CB 0.150 31.869 31.700 0.033 0.000 0.843 398 R N -0.587 119.932 120.500 0.033 0.000 2.317 398 R HA 0.210 4.551 4.340 0.001 0.000 0.208 398 R C 0.350 176.675 176.300 0.041 0.000 0.914 398 R CA 0.129 56.247 56.100 0.031 0.000 1.060 398 R CB 0.366 30.677 30.300 0.018 0.000 1.015 398 R HN 0.101 nan 8.270 nan 0.000 0.498 399 V N -0.844 119.103 119.914 0.056 0.000 3.130 399 V HA 0.535 4.656 4.120 0.001 0.000 0.310 399 V C -0.246 175.919 176.094 0.118 0.000 1.158 399 V CA -1.214 61.134 62.300 0.080 0.000 1.029 399 V CB 2.036 33.894 31.823 0.058 0.000 1.057 399 V HN 0.314 nan 8.190 nan 0.000 0.436 400 C N -0.594 118.812 119.300 0.175 0.000 3.320 400 C HA 0.892 5.353 4.460 0.001 0.000 0.335 400 C C -0.470 174.713 174.990 0.321 0.000 1.430 400 C CA -0.456 58.694 59.018 0.220 0.000 1.271 400 C CB 1.355 29.221 27.740 0.210 0.000 1.609 400 C HN 0.884 nan 8.230 nan 0.000 0.457 401 T N 1.539 116.287 114.554 0.324 0.000 2.824 401 T HA 0.621 4.971 4.350 0.001 0.000 0.282 401 T C -1.224 173.651 174.700 0.291 0.000 0.993 401 T CA 0.071 62.374 62.100 0.339 0.000 0.967 401 T CB 1.171 70.235 68.868 0.327 0.000 0.960 401 T HN 0.702 nan 8.240 nan 0.000 0.441 402 F N 3.669 123.705 119.950 0.143 0.000 2.443 402 F HA 0.728 5.256 4.527 0.001 0.000 0.335 402 F C -1.059 174.836 175.800 0.159 0.000 1.104 402 F CA -0.901 57.197 58.000 0.164 0.000 1.013 402 F CB 1.017 40.130 39.000 0.188 0.000 1.136 402 F HN 0.292 nan 8.300 nan 0.000 0.470 403 V N 5.865 125.282 119.914 -0.828 0.000 2.577 403 V HA 0.251 4.371 4.120 0.001 0.000 0.303 403 V C -1.652 174.021 176.094 -0.702 0.000 1.042 403 V CA -0.733 61.252 62.300 -0.527 0.000 0.872 403 V CB 1.724 33.450 31.823 -0.163 0.000 0.998 403 V HN 0.788 nan 8.190 nan 0.000 0.423 404 W N 7.081 128.029 121.300 -0.587 0.000 2.411 404 W HA 0.702 5.362 4.660 0.001 0.000 0.317 404 W C -1.107 175.249 176.519 -0.272 0.000 1.030 404 W CA -1.858 55.255 57.345 -0.387 0.000 1.239 404 W CB 1.231 30.573 29.460 -0.196 0.000 1.304 404 W HN 0.409 nan 8.180 nan 0.000 0.437 405 I N 7.893 128.454 120.570 -0.014 0.000 2.312 405 I HA 0.218 4.389 4.170 0.001 0.000 0.290 405 I C -0.661 175.313 176.117 -0.238 0.000 1.008 405 I CA -0.891 60.290 61.300 -0.199 0.000 1.226 405 I CB 1.090 39.003 38.000 -0.145 0.000 1.371 405 I HN 0.203 nan 8.210 nan 0.000 0.468 406 L N 7.557 128.538 121.223 -0.405 0.000 2.376 406 L HA 0.514 4.855 4.340 0.001 0.000 0.275 406 L C -1.008 175.748 176.870 -0.190 0.000 0.987 406 L CA -0.142 54.458 54.840 -0.399 0.000 0.828 406 L CB 1.591 43.143 42.059 -0.845 0.000 1.249 406 L HN 0.570 nan 8.230 nan 0.000 0.409 407 N N 2.555 121.186 118.700 -0.114 0.000 2.491 407 N HA 0.670 5.411 4.740 0.001 0.000 0.274 407 N C -1.460 174.045 175.510 -0.008 0.000 1.023 407 N CA -0.203 52.833 53.050 -0.023 0.000 0.902 407 N CB 1.451 39.932 38.487 -0.009 0.000 1.267 407 N HN 0.670 nan 8.380 nan 0.000 0.503 408 T N 1.335 115.902 114.554 0.021 0.000 2.894 408 T HA 0.277 4.628 4.350 0.001 0.000 0.309 408 T C -2.143 172.619 174.700 0.102 0.000 1.208 408 T CA -0.616 61.522 62.100 0.062 0.000 1.016 408 T CB 1.226 70.114 68.868 0.032 0.000 1.192 408 T HN 0.466 nan 8.240 nan 0.000 0.491 409 D N 3.497 123.975 120.400 0.130 0.000 2.440 409 D HA 0.335 4.976 4.640 0.001 0.000 0.239 409 D C 0.891 177.246 176.300 0.091 0.000 1.084 409 D CA -0.549 53.511 54.000 0.100 0.000 0.843 409 D CB 0.834 41.688 40.800 0.091 0.000 1.097 409 D HN 0.483 nan 8.370 nan 0.000 0.531 410 L N 3.057 124.316 121.223 0.059 0.000 2.558 410 L HA 0.056 4.396 4.340 0.001 0.000 0.225 410 L C 0.977 177.835 176.870 -0.020 0.000 1.128 410 L CA -0.084 54.768 54.840 0.021 0.000 0.868 410 L CB -0.350 41.718 42.059 0.016 0.000 1.006 410 L HN 0.370 nan 8.230 nan 0.000 0.454 411 K N -0.674 119.722 120.400 -0.006 0.000 1.595 411 K HA -0.201 4.119 4.320 0.001 0.000 0.597 411 K C 0.687 177.274 176.600 -0.022 0.000 1.876 411 K CA 0.956 57.235 56.287 -0.013 0.000 0.933 411 K CB -1.824 30.663 32.500 -0.022 0.000 1.604 411 K HN 0.381 nan 8.250 nan 0.000 0.626 412 G N 0.374 109.162 108.800 -0.020 0.000 2.645 412 G HA2 -0.322 3.638 3.960 0.001 0.000 0.246 412 G HA3 -0.322 3.638 3.960 0.001 0.000 0.246 412 G C 0.267 175.153 174.900 -0.023 0.000 1.322 412 G CA 1.555 46.643 45.100 -0.021 0.000 0.898 412 G HN 1.047 nan 8.290 nan 0.000 0.573 413 R N -1.103 119.381 120.500 -0.026 0.000 2.565 413 R HA 0.507 4.847 4.340 0.001 0.000 0.347 413 R C 0.851 177.127 176.300 -0.039 0.000 1.010 413 R CA -0.538 55.546 56.100 -0.026 0.000 1.126 413 R CB -0.001 30.289 30.300 -0.016 0.000 1.331 413 R HN 0.420 nan 8.270 nan 0.000 0.552 414 L N 3.180 124.368 121.223 -0.058 0.000 2.483 414 L HA 0.222 4.563 4.340 0.001 0.000 0.275 414 L C -1.562 175.243 176.870 -0.108 0.000 1.220 414 L CA -1.783 53.004 54.840 -0.088 0.000 0.833 414 L CB 0.114 42.104 42.059 -0.116 0.000 1.102 414 L HN 0.046 nan 8.230 nan 0.000 0.490 415 P HA 0.027 nan 4.420 nan 0.000 0.272 415 P C 0.072 177.243 177.300 -0.215 0.000 1.223 415 P CA -0.339 62.699 63.100 -0.104 0.000 0.784 415 P CB 0.706 32.415 31.700 0.015 0.000 0.923 416 R N 1.648 122.046 120.500 -0.170 0.000 2.105 416 R HA -0.202 4.139 4.340 0.001 0.000 0.239 416 R C 2.335 178.331 176.300 -0.506 0.000 1.135 416 R CA 1.795 57.682 56.100 -0.355 0.000 0.967 416 R CB -0.754 29.359 30.300 -0.312 0.000 0.861 416 R HN 0.632 nan 8.270 nan 0.000 0.442 417 Y N -0.765 119.392 120.300 -0.238 0.000 2.274 417 Y HA -0.121 4.429 4.550 0.001 0.000 0.290 417 Y C 1.708 177.577 175.900 -0.052 0.000 1.145 417 Y CA 0.972 59.013 58.100 -0.099 0.000 1.203 417 Y CB -0.514 37.936 38.460 -0.016 0.000 0.984 417 Y HN -0.007 nan 8.280 nan 0.000 0.533 418 L N -0.127 120.497 121.223 -0.998 0.000 2.109 418 L HA -0.148 4.193 4.340 0.001 0.000 0.207 418 L C 2.404 179.082 176.870 -0.320 0.000 1.086 418 L CA 0.570 54.986 54.840 -0.707 0.000 0.760 418 L CB -0.400 41.246 42.059 -0.687 0.000 0.910 418 L HN 0.303 nan 8.230 nan 0.000 0.437 419 I N -0.357 120.039 120.570 -0.290 0.000 2.179 419 I HA -0.317 3.853 4.170 0.001 0.000 0.242 419 I C 2.430 178.483 176.117 -0.107 0.000 1.088 419 I CA 1.743 62.938 61.300 -0.176 0.000 1.357 419 I CB -1.526 36.382 38.000 -0.154 0.000 1.051 419 I HN 0.380 nan 8.210 nan 0.000 0.409 420 H N 0.507 119.473 119.070 -0.172 0.000 2.352 420 H HA -0.194 4.363 4.556 0.000 0.000 0.299 420 H C 2.290 177.475 175.328 -0.239 0.000 1.097 420 H CA 1.245 57.169 56.048 -0.208 0.000 1.311 420 H CB 0.059 29.898 29.762 0.130 0.000 1.377 420 H HN 0.474 nan 8.280 nan 0.000 0.504 421 Q N -0.014 119.797 119.800 0.018 0.000 2.119 421 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 421 Q C 2.561 178.512 176.000 -0.082 0.000 0.972 421 Q CA 1.267 57.066 55.803 -0.006 0.000 0.847 421 Q CB -0.030 28.731 28.738 0.038 0.000 0.903 421 Q HN 0.235 nan 8.270 nan 0.000 0.433 422 S N 0.437 116.067 115.700 -0.116 0.000 2.387 422 S HA -0.039 4.432 4.470 0.001 0.000 0.226 422 S C 1.883 176.370 174.600 -0.188 0.000 1.026 422 S CA 0.515 58.646 58.200 -0.116 0.000 0.972 422 S CB -0.051 63.087 63.200 -0.103 0.000 0.814 422 S HN 0.274 nan 8.310 nan 0.000 0.477 423 L N 1.010 122.039 121.223 -0.323 0.000 2.056 423 L HA -0.046 4.295 4.340 0.001 0.000 0.207 423 L C 2.991 179.544 176.870 -0.528 0.000 1.078 423 L CA 1.247 55.786 54.840 -0.501 0.000 0.749 423 L CB -0.807 40.750 42.059 -0.837 0.000 0.901 423 L HN 0.398 nan 8.230 nan 0.000 0.433 424 A N 0.243 122.760 122.820 -0.505 0.000 1.858 424 A HA -0.188 4.132 4.320 0.001 0.000 0.216 424 A C 2.555 179.890 177.584 -0.415 0.000 1.190 424 A CA 1.830 53.586 52.037 -0.469 0.000 0.617 424 A CB -0.822 18.027 19.000 -0.253 0.000 0.827 424 A HN 0.391 nan 8.150 nan 0.000 0.443 425 A N -0.982 121.754 122.820 -0.140 0.000 1.908 425 A HA 0.019 4.339 4.320 0.001 0.000 0.218 425 A C 1.736 179.343 177.584 0.038 0.000 1.181 425 A CA 1.866 53.935 52.037 0.054 0.000 0.627 425 A CB -1.239 17.799 19.000 0.063 0.000 0.818 425 A HN 0.452 nan 8.150 nan 0.000 0.445 429 E N 1.281 121.652 120.200 0.286 0.000 2.072 429 E HA -0.185 4.165 4.350 0.001 0.000 0.191 429 E C 1.684 178.356 176.600 0.120 0.000 0.985 429 E CA 1.841 58.293 56.400 0.087 0.000 0.801 429 E CB -0.182 29.579 29.700 0.102 0.000 0.750 429 E HN 0.417 nan 8.360 nan 0.000 0.452 430 F N 1.910 122.006 119.950 0.244 0.000 2.095 430 F HA -0.235 4.292 4.527 0.001 0.000 0.298 430 F C 2.273 178.226 175.800 0.254 0.000 1.104 430 F CA 1.602 59.784 58.000 0.304 0.000 1.232 430 F CB -0.384 38.836 39.000 0.367 0.000 0.987 430 F HN -0.036 nan 8.300 nan 0.000 0.475 431 A N -0.064 122.927 122.820 0.284 0.000 1.902 431 A HA -0.241 4.079 4.320 0.001 0.000 0.217 431 A C 2.201 179.753 177.584 -0.054 0.000 1.181 431 A CA 1.624 53.743 52.037 0.138 0.000 0.623 431 A CB -1.723 17.477 19.000 0.333 0.000 0.818 431 A HN 0.590 nan 8.150 nan 0.000 0.443 432 F N 0.299 120.129 119.950 -0.200 0.000 2.171 432 F HA -0.231 4.296 4.527 0.000 0.000 0.300 432 F C 2.178 177.772 175.800 -0.343 0.000 1.090 432 F CA 2.344 60.137 58.000 -0.345 0.000 1.293 432 F CB -0.264 38.500 39.000 -0.393 0.000 1.013 432 F HN 0.442 nan 8.300 nan 0.000 0.486 433 H N -1.176 117.933 119.070 0.065 0.000 2.436 433 H HA -0.067 4.490 4.556 0.001 0.000 0.294 433 H C 1.940 177.114 175.328 -0.256 0.000 1.048 433 H CA 0.983 57.036 56.048 0.007 0.000 1.353 433 H CB -0.103 29.781 29.762 0.204 0.000 1.414 433 H HN 0.288 nan 8.280 nan 0.000 0.536 434 L N 1.201 122.211 121.223 -0.354 0.000 1.994 434 L HA -0.148 4.192 4.340 0.001 0.000 0.208 434 L C 2.400 178.937 176.870 -0.555 0.000 1.071 434 L CA 1.624 56.059 54.840 -0.674 0.000 0.745 434 L CB -0.540 41.113 42.059 -0.676 0.000 0.892 434 L HN 0.061 nan 8.230 nan 0.000 0.431 435 R N -0.848 119.406 120.500 -0.409 0.000 2.096 435 R HA -0.275 4.066 4.340 0.001 0.000 0.240 435 R C 2.456 178.524 176.300 -0.388 0.000 1.139 435 R CA 2.249 58.141 56.100 -0.347 0.000 0.952 435 R CB -0.415 29.677 30.300 -0.345 0.000 0.854 435 R HN 0.661 nan 8.270 nan 0.000 0.436 436 Q N -0.112 119.408 119.800 -0.467 0.000 2.050 436 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 436 Q C 2.107 177.897 176.000 -0.350 0.000 0.980 436 Q CA 1.899 57.462 55.803 -0.398 0.000 0.840 436 Q CB -0.096 28.413 28.738 -0.383 0.000 0.898 436 Q HN 0.111 nan 8.270 nan 0.000 0.424 437 R N 0.640 120.852 120.500 -0.479 0.000 2.081 437 R HA -0.066 4.275 4.340 0.001 0.000 0.235 437 R C 1.966 177.977 176.300 -0.482 0.000 1.131 437 R CA 1.653 57.384 56.100 -0.613 0.000 0.960 437 R CB -0.610 28.909 30.300 -1.301 0.000 0.856 437 R HN 0.444 nan 8.270 nan 0.000 0.436 438 I N 0.605 120.907 120.570 -0.447 0.000 2.315 438 I HA -0.261 3.909 4.170 0.001 0.000 0.248 438 I C 2.244 178.230 176.117 -0.218 0.000 1.117 438 I CA 1.565 62.681 61.300 -0.306 0.000 1.404 438 I CB -0.346 37.500 38.000 -0.257 0.000 1.071 438 I HN 0.379 nan 8.210 nan 0.000 0.419 439 S N 1.075 116.646 115.700 -0.215 0.000 2.368 439 S HA -0.217 4.253 4.470 0.001 0.000 0.224 439 S C 1.822 176.339 174.600 -0.139 0.000 1.029 439 S CA 1.217 59.323 58.200 -0.156 0.000 0.988 439 S CB -0.603 62.505 63.200 -0.154 0.000 0.838 439 S HN 0.647 nan 8.310 nan 0.000 0.462 440 E N 0.668 120.771 120.200 -0.160 0.000 2.204 440 E HA -0.058 4.292 4.350 0.001 0.000 0.194 440 E C 1.525 178.055 176.600 -0.118 0.000 0.989 440 E CA 0.635 56.960 56.400 -0.125 0.000 0.824 440 E CB -0.439 29.187 29.700 -0.123 0.000 0.756 440 E HN 0.400 nan 8.360 nan 0.000 0.477 441 L N 0.986 122.121 121.223 -0.148 0.000 2.610 441 L HA 0.126 4.466 4.340 0.001 0.000 0.232 441 L C 1.681 178.494 176.870 -0.095 0.000 1.149 441 L CA 1.199 55.963 54.840 -0.127 0.000 0.872 441 L CB 0.089 42.051 42.059 -0.162 0.000 0.992 441 L HN 0.312 nan 8.230 nan 0.000 0.447 442 G N -2.114 106.633 108.800 -0.088 0.000 3.735 442 G HA2 0.570 4.530 3.960 0.001 0.000 0.283 442 G HA3 0.570 4.530 3.960 0.001 0.000 0.283 442 G C 0.250 175.118 174.900 -0.054 0.000 1.007 442 G CA 0.630 45.691 45.100 -0.065 0.000 0.821 442 G HN 0.345 nan 8.290 nan 0.000 0.505 443 A N 0.000 122.786 122.820 -0.057 0.000 2.254 443 A HA 0.000 4.320 4.320 0.001 0.000 0.244 443 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 443 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 443 A HN 0.000 nan 8.150 nan 0.000 0.486