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 1h3t_1_B DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HXXXQXKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQXN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLS 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.331 177.300 0.052 0.000 1.155 238 P CA 0.000 63.126 63.100 0.044 0.000 0.800 238 P CB 0.000 31.710 31.700 0.018 0.000 0.726 239 S N 0.582 116.350 115.700 0.113 0.000 2.509 239 S HA 0.675 5.149 4.470 0.006 0.000 0.297 239 S C 0.076 174.782 174.600 0.177 0.000 1.118 239 S CA -0.660 57.602 58.200 0.104 0.000 1.074 239 S CB 1.983 65.296 63.200 0.187 0.000 1.038 239 S HN 0.321 nan 8.310 nan 0.000 0.498 240 V N 3.527 123.431 119.914 -0.016 0.000 2.459 240 V HA 0.572 4.696 4.120 0.006 0.000 0.295 240 V C -1.210 174.784 176.094 -0.167 0.000 1.029 240 V CA -0.602 61.731 62.300 0.054 0.000 0.874 240 V CB 0.764 32.591 31.823 0.007 0.000 0.985 240 V HN 0.747 nan 8.190 nan 0.000 0.438 241 F N 4.048 123.930 119.950 -0.113 0.000 2.493 241 F HA 0.589 5.119 4.527 0.006 0.000 0.329 241 F C -0.131 175.361 175.800 -0.513 0.000 1.126 241 F CA -0.753 57.045 58.000 -0.336 0.000 0.937 241 F CB 1.619 40.377 39.000 -0.403 0.000 1.146 241 F HN 0.220 nan 8.300 nan 0.000 0.442 242 L N 3.856 124.856 121.223 -0.371 0.000 2.309 242 L HA 0.569 4.912 4.340 0.006 0.000 0.282 242 L C -1.315 175.294 176.870 -0.435 0.000 1.036 242 L CA -0.531 54.153 54.840 -0.259 0.000 0.806 242 L CB 1.146 43.167 42.059 -0.063 0.000 1.220 242 L HN 0.453 nan 8.230 nan 0.000 0.429 243 F N 4.150 124.174 119.950 0.124 0.000 2.546 243 F HA 0.598 5.129 4.527 0.006 0.000 0.320 243 F C -2.006 173.782 175.800 -0.019 0.000 1.076 243 F CA -2.268 55.766 58.000 0.057 0.000 0.928 243 F CB 1.526 40.540 39.000 0.023 0.000 1.189 243 F HN 0.290 nan 8.300 nan 0.000 0.465 244 P HA 0.315 nan 4.420 nan 0.000 0.281 244 P C -2.760 174.334 177.300 -0.343 0.000 1.264 244 P CA -1.698 61.295 63.100 -0.178 0.000 0.824 244 P CB 0.972 32.652 31.700 -0.034 0.000 1.092 245 P HA 0.093 nan 4.420 nan 0.000 0.272 245 P C -0.418 176.634 177.300 -0.413 0.000 1.254 245 P CA -0.020 62.740 63.100 -0.568 0.000 0.795 245 P CB 0.335 31.553 31.700 -0.803 0.000 1.022 246 K N 1.473 121.689 120.400 -0.306 0.000 2.276 246 K HA 0.180 4.504 4.320 0.006 0.000 0.283 246 K C -1.762 174.711 176.600 -0.212 0.000 1.044 246 K CA -1.916 54.244 56.287 -0.212 0.000 0.944 246 K CB -0.332 32.074 32.500 -0.157 0.000 1.012 246 K HN 0.214 nan 8.250 nan 0.000 0.472 247 P HA -0.256 nan 4.420 nan 0.000 0.217 247 P C 1.247 178.474 177.300 -0.122 0.000 1.162 247 P CA 1.655 64.673 63.100 -0.136 0.000 0.901 247 P CB 0.281 31.922 31.700 -0.099 0.000 0.793 248 K N -0.646 119.699 120.400 -0.091 0.000 2.097 248 K HA -0.178 4.146 4.320 0.006 0.000 0.206 248 K C 1.582 178.153 176.600 -0.048 0.000 1.049 248 K CA 1.634 57.888 56.287 -0.054 0.000 0.933 248 K CB -0.426 32.057 32.500 -0.030 0.000 0.717 248 K HN 0.044 nan 8.250 nan 0.000 0.442 249 D N -0.056 120.289 120.400 -0.091 0.000 2.144 249 D HA -0.139 4.504 4.640 0.006 0.000 0.199 249 D C 1.866 178.124 176.300 -0.069 0.000 0.984 249 D CA 1.906 55.850 54.000 -0.094 0.000 0.834 249 D CB -0.322 40.371 40.800 -0.178 0.000 0.955 249 D HN 0.462 nan 8.370 nan 0.000 0.465 250 T N -1.421 113.053 114.554 -0.132 0.000 3.055 250 T HA 0.019 4.373 4.350 0.006 0.000 0.265 250 T C 2.005 176.774 174.700 0.116 0.000 1.111 250 T CA 0.310 62.371 62.100 -0.065 0.000 1.118 250 T CB -0.260 68.518 68.868 -0.149 0.000 0.909 250 T HN 0.103 nan 8.240 nan 0.000 0.501 251 L N -0.556 120.693 121.223 0.044 0.000 2.592 251 L HA 0.474 4.818 4.340 0.006 0.000 0.227 251 L C 0.631 177.610 176.870 0.181 0.000 1.127 251 L CA 0.165 55.033 54.840 0.047 0.000 0.884 251 L CB -0.083 41.932 42.059 -0.073 0.000 1.065 251 L HN 0.262 nan 8.230 nan 0.000 0.457 252 M N -0.414 119.273 119.600 0.144 0.000 2.213 252 M HA 0.151 4.635 4.480 0.006 0.000 0.286 252 M C 1.104 177.385 176.300 -0.032 0.000 1.008 252 M CA -0.386 54.946 55.300 0.054 0.000 0.937 252 M CB 2.310 34.929 32.600 0.032 0.000 1.600 252 M HN -0.088 nan 8.290 nan 0.000 0.450 253 I N -1.533 118.904 120.570 -0.222 0.000 2.423 253 I HA -0.151 4.022 4.170 0.006 0.000 0.254 253 I C 2.108 178.134 176.117 -0.151 0.000 1.151 253 I CA 1.768 62.810 61.300 -0.430 0.000 1.421 253 I CB -2.115 35.697 38.000 -0.312 0.000 1.079 253 I HN 0.901 nan 8.210 nan 0.000 0.431 254 S N 2.103 117.762 115.700 -0.067 0.000 2.442 254 S HA -0.139 4.334 4.470 0.006 0.000 0.236 254 S C 1.186 175.798 174.600 0.021 0.000 1.007 254 S CA 0.593 58.778 58.200 -0.025 0.000 0.965 254 S CB -0.618 62.562 63.200 -0.034 0.000 0.773 254 S HN 0.931 nan 8.310 nan 0.000 0.504 255 R N -0.074 120.472 120.500 0.077 0.000 2.893 255 R HA 0.656 5.000 4.340 0.006 0.000 0.245 255 R C -1.261 175.113 176.300 0.123 0.000 1.192 255 R CA -0.861 55.283 56.100 0.074 0.000 1.077 255 R CB 0.368 30.686 30.300 0.030 0.000 1.253 255 R HN -0.078 nan 8.270 nan 0.000 0.505 256 T N 2.287 116.834 114.554 -0.012 0.000 2.809 256 T HA 0.352 4.706 4.350 0.006 0.000 0.296 256 T C -2.533 172.029 174.700 -0.229 0.000 1.015 256 T CA -1.462 60.571 62.100 -0.111 0.000 0.954 256 T CB 1.507 70.321 68.868 -0.089 0.000 0.950 256 T HN 0.412 nan 8.240 nan 0.000 0.450 257 P HA 0.370 nan 4.420 nan 0.000 0.279 257 P C -0.556 176.511 177.300 -0.388 0.000 1.239 257 P CA -0.544 62.300 63.100 -0.426 0.000 0.789 257 P CB 0.632 31.993 31.700 -0.565 0.000 0.933 258 E N 0.235 120.204 120.200 -0.385 0.000 2.366 258 E HA 0.502 4.855 4.350 0.006 0.000 0.278 258 E C -1.513 174.868 176.600 -0.364 0.000 0.923 258 E CA -1.142 55.046 56.400 -0.353 0.000 0.761 258 E CB 1.243 30.783 29.700 -0.267 0.000 1.231 258 E HN -0.050 nan 8.360 nan 0.000 0.443 259 V N 1.796 121.494 119.914 -0.359 0.000 2.407 259 V HA 0.368 4.491 4.120 0.006 0.000 0.278 259 V C -0.298 175.725 176.094 -0.119 0.000 1.037 259 V CA -0.339 61.820 62.300 -0.234 0.000 0.900 259 V CB 1.359 33.076 31.823 -0.177 0.000 0.983 259 V HN 0.785 nan 8.190 nan 0.000 0.459 260 T N 3.326 117.912 114.554 0.053 0.000 2.779 260 T HA 0.282 4.636 4.350 0.006 0.000 0.280 260 T C -0.429 174.441 174.700 0.284 0.000 0.987 260 T CA -0.331 61.851 62.100 0.137 0.000 0.966 260 T CB 1.164 70.114 68.868 0.136 0.000 0.933 260 T HN 0.712 nan 8.240 nan 0.000 0.442 261 c N 4.369 123.125 118.600 0.260 0.000 2.239 261 c HA 0.726 5.299 4.570 0.006 0.000 0.323 261 c C 0.474 174.684 174.090 0.200 0.000 1.205 261 c CA -0.535 55.918 56.329 0.207 0.000 1.584 261 c CB -1.739 40.850 42.510 0.132 0.000 2.201 261 c HN 0.951 nan 8.230 nan 0.000 0.475 262 V N 7.336 127.407 119.914 0.263 0.000 2.353 262 V HA 0.565 4.688 4.120 0.006 0.000 0.264 262 V C 0.065 176.345 176.094 0.311 0.000 1.049 262 V CA 0.066 62.544 62.300 0.296 0.000 0.896 262 V CB 1.060 33.114 31.823 0.386 0.000 1.025 262 V HN 0.645 nan 8.190 nan 0.000 0.475 263 V N 6.081 126.181 119.914 0.309 0.000 2.318 263 V HA 0.683 4.806 4.120 0.006 0.000 0.271 263 V C 0.591 176.799 176.094 0.190 0.000 1.030 263 V CA -0.221 62.239 62.300 0.267 0.000 0.844 263 V CB 0.720 32.699 31.823 0.260 0.000 1.015 263 V HN 1.016 nan 8.190 nan 0.000 0.460 264 V N 3.814 123.840 119.914 0.186 0.000 3.302 264 V HA 0.985 5.109 4.120 0.006 0.000 0.316 264 V C -0.210 175.943 176.094 0.098 0.000 1.111 264 V CA -0.428 61.944 62.300 0.119 0.000 1.029 264 V CB 1.816 33.687 31.823 0.079 0.000 1.170 264 V HN 0.766 nan 8.190 nan 0.000 0.452 265 D N -1.958 118.482 120.400 0.068 0.000 0.000 265 D HA 0.819 5.462 4.640 0.006 0.000 0.000 265 D C -0.711 nan 176.300 nan 0.000 0.000 265 D CA 0.970 55.002 54.000 0.052 0.000 0.000 265 D CB 1.152 41.987 40.800 0.059 0.000 0.000 265 D HN 1.709 nan 8.370 nan 0.000 0.000 266 V N -1.432 nan 119.914 nan 0.000 0.000 266 V HA 0.652 4.776 4.120 0.006 0.000 0.000 266 V C -0.152 175.953 176.094 0.019 0.000 0.000 266 V CA -0.321 nan 62.300 nan 0.000 0.000 266 V CB 1.277 nan 31.823 nan 0.000 0.000 266 V HN 0.439 nan 8.190 nan 0.000 0.000 267 S N -0.766 114.941 115.700 0.012 0.000 2.546 267 S HA 0.970 5.444 4.470 0.006 0.000 0.265 267 S C 0.196 174.801 174.600 0.008 0.000 1.190 267 S CA 1.631 59.837 58.200 0.010 0.000 1.014 267 S CB 0.732 63.936 63.200 0.007 0.000 1.087 267 S HN 2.910 nan 8.310 nan 0.000 0.525 275 F N -0.903 119.070 119.950 0.039 0.000 2.664 275 F HA 0.817 5.347 4.527 0.006 0.000 0.317 275 F C 0.778 176.589 175.800 0.019 0.000 1.108 275 F CA 0.361 58.370 58.000 0.015 0.000 0.957 275 F CB 2.582 41.656 39.000 0.124 0.000 1.365 275 F HN 1.343 nan 8.300 nan 0.000 0.475 276 N N -1.345 117.455 118.700 0.168 0.000 0.000 276 N HA 0.624 5.367 4.740 0.006 0.000 0.000 276 N C -1.622 173.785 175.510 -0.170 0.000 0.000 276 N CA -0.221 nan 53.050 nan 0.000 0.000 276 N CB 0.454 nan 38.487 nan 0.000 0.000 276 N HN 1.659 nan 8.380 nan 0.000 0.000 277 W N -1.909 nan 121.300 nan 0.000 0.000 277 W HA 0.600 5.264 4.660 0.006 0.000 0.000 277 W C -1.145 175.386 176.519 0.020 0.000 0.000 277 W CA 0.286 nan 57.345 nan 0.000 0.000 277 W CB -0.042 nan 29.460 nan 0.000 0.000 277 W HN 1.170 nan 8.180 nan 0.000 0.000 278 Y N -0.360 120.062 120.300 0.202 0.000 2.736 278 Y HA 0.507 5.060 4.550 0.006 0.000 0.272 278 Y C 1.992 177.904 175.900 0.020 0.000 1.118 278 Y CA 1.263 59.406 58.100 0.073 0.000 1.248 278 Y CB -0.366 38.097 38.460 0.004 0.000 1.437 278 Y HN 2.048 nan 8.280 nan 0.000 0.481 279 V N 1.651 121.554 119.914 -0.019 0.000 3.973 279 V HA -0.253 3.870 4.120 0.006 0.000 0.478 279 V C 0.090 176.062 176.094 -0.204 0.000 0.682 279 V CA 1.185 63.333 62.300 -0.254 0.000 1.931 279 V CB -1.780 29.819 31.823 -0.374 0.000 2.329 279 V HN 0.625 nan 8.190 nan 0.000 0.500 280 D N 2.785 123.070 120.400 -0.192 0.000 2.837 280 D HA 0.172 4.816 4.640 0.006 0.000 0.230 280 D C 1.971 178.226 176.300 -0.074 0.000 1.152 280 D CA 3.192 57.121 54.000 -0.119 0.000 0.736 280 D CB -0.921 39.806 40.800 -0.122 0.000 1.084 280 D HN 2.856 nan 8.370 nan 0.000 0.429 281 G N -2.225 106.537 108.800 -0.063 0.000 4.677 281 G HA2 -0.285 3.679 3.960 0.006 0.000 0.215 281 G HA3 -0.285 3.679 3.960 0.006 0.000 0.215 281 G C 0.724 175.599 174.900 -0.042 0.000 1.506 281 G CA 1.095 46.167 45.100 -0.046 0.000 1.016 281 G HN 1.385 nan 8.290 nan 0.000 0.653 282 V N -0.839 119.050 119.914 -0.041 0.000 0.000 282 V HA 0.454 4.578 4.120 0.006 0.000 0.000 282 V C 0.310 176.386 176.094 -0.029 0.000 0.000 282 V CA 2.551 64.831 62.300 -0.034 0.000 0.000 282 V CB -0.337 31.470 31.823 -0.026 0.000 0.000 282 V HN 2.736 nan 8.190 nan 0.000 0.000 283 Q N -1.310 nan 119.800 nan 0.000 0.000 283 Q HA 0.757 5.101 4.340 0.006 0.000 0.000 283 Q C 0.191 176.150 176.000 -0.069 0.000 0.000 283 Q CA 0.411 nan 55.803 nan 0.000 0.000 283 Q CB 0.568 nan 28.738 nan 0.000 0.000 283 Q HN 2.221 nan 8.270 nan 0.000 0.000 284 V N -0.696 119.103 119.914 -0.192 0.000 2.627 284 V HA 0.504 4.627 4.120 0.006 0.000 0.239 284 V C 0.691 176.591 176.094 -0.324 0.000 1.077 284 V CA 2.357 64.441 62.300 -0.360 0.000 1.103 284 V CB -0.180 31.224 31.823 -0.698 0.000 0.802 284 V HN 1.432 nan 8.190 nan 0.000 0.482 285 H N -1.482 117.623 119.070 0.058 0.000 2.877 285 H HA 0.601 5.161 4.556 0.006 0.000 0.347 285 H C -0.589 174.782 175.328 0.072 0.000 1.042 285 H CA -0.955 55.134 56.048 0.068 0.000 1.276 285 H CB 0.780 30.573 29.762 0.051 0.000 1.681 285 H HN 0.272 nan 8.280 nan 0.000 0.521 286 N N 0.805 119.636 118.700 0.219 0.000 3.789 286 N HA 0.135 4.879 4.740 0.006 0.000 0.269 286 N C 0.382 175.969 175.510 0.128 0.000 1.052 286 N CA 0.094 53.239 53.050 0.158 0.000 0.894 286 N CB -1.183 37.383 38.487 0.132 0.000 1.312 286 N HN 1.512 nan 8.380 nan 0.000 0.565 287 A N 2.247 125.149 122.820 0.136 0.000 2.880 287 A HA 0.113 4.437 4.320 0.006 0.000 1.025 287 A C 1.176 178.782 177.584 0.037 0.000 2.024 287 A CA 1.833 53.929 52.037 0.098 0.000 3.285 287 A CB -0.090 18.952 19.000 0.070 0.000 1.670 287 A HN 1.333 nan 8.150 nan 0.000 0.986 288 K N -1.837 118.544 120.400 -0.032 0.000 3.178 288 K HA 0.205 4.529 4.320 0.006 0.000 0.100 288 K C 0.158 176.654 176.600 -0.172 0.000 0.961 288 K CA 0.919 57.163 56.287 -0.072 0.000 0.993 288 K CB -1.203 31.261 32.500 -0.060 0.000 0.762 288 K HN 1.471 nan 8.250 nan 0.000 0.333 289 T N -0.462 114.006 114.554 -0.144 0.000 2.718 289 T HA 0.765 5.119 4.350 0.006 0.000 0.267 289 T C -1.120 173.522 174.700 -0.096 0.000 0.957 289 T CA -0.495 61.485 62.100 -0.201 0.000 1.025 289 T CB 1.694 70.435 68.868 -0.211 0.000 1.355 289 T HN -0.033 nan 8.240 nan 0.000 0.572 290 K N 1.982 122.334 120.400 -0.080 0.000 2.372 290 K HA 0.632 4.955 4.320 0.006 0.000 0.354 290 K C -3.458 173.136 176.600 -0.011 0.000 1.394 290 K CA -0.259 56.010 56.287 -0.031 0.000 1.138 290 K CB 1.153 33.622 32.500 -0.052 0.000 1.399 290 K HN 1.134 nan 8.250 nan 0.000 0.480 291 P HA 0.664 nan 4.420 nan 0.000 0.000 291 P C -1.754 nan 177.300 nan 0.000 0.000 291 P CA -0.422 62.727 63.100 0.081 0.000 0.000 291 P CB 1.038 32.843 31.700 0.175 0.000 0.000 292 R N -0.392 nan 120.500 nan 0.000 0.000 292 R HA 0.327 4.670 4.340 0.006 0.000 0.000 292 R C -1.094 175.252 176.300 0.076 0.000 0.000 292 R CA -0.775 55.368 56.100 0.071 0.000 0.000 292 R CB -0.346 29.980 30.300 0.043 0.000 0.000 292 R HN 0.323 nan 8.270 nan 0.000 0.000 293 E N 1.763 122.013 120.200 0.082 0.000 2.603 293 E HA 0.216 4.570 4.350 0.006 0.000 0.242 293 E C 0.310 176.942 176.600 0.053 0.000 1.083 293 E CA 1.203 57.648 56.400 0.075 0.000 0.950 293 E CB 0.327 30.064 29.700 0.063 0.000 0.952 293 E HN 0.552 nan 8.360 nan 0.000 0.498 294 Q N 2.362 122.193 119.800 0.052 0.000 3.018 294 Q HA 0.543 4.887 4.340 0.006 0.000 0.209 294 Q C -0.022 175.997 176.000 0.032 0.000 1.036 294 Q CA -0.519 55.306 55.803 0.035 0.000 0.886 294 Q CB 0.230 nan 28.738 nan 0.000 2.058 294 Q HN 0.523 nan 8.270 nan 0.000 0.452 298 S N -2.179 113.526 115.700 0.008 0.000 0.000 298 S HA 0.793 5.267 4.470 0.006 0.000 0.000 298 S C -0.784 173.823 174.600 0.012 0.000 0.000 298 S CA -0.045 58.160 58.200 0.009 0.000 0.000 298 S CB 1.043 64.248 63.200 0.007 0.000 0.000 298 S HN 1.282 nan 8.310 nan 0.000 0.000 299 T N -1.744 nan 114.554 nan 0.000 0.000 299 T HA 0.702 5.056 4.350 0.006 0.000 0.000 299 T C -0.144 174.570 174.700 0.023 0.000 0.000 299 T CA -0.292 61.820 62.100 0.019 0.000 0.000 299 T CB -1.022 67.859 68.868 0.022 0.000 0.000 299 T HN 2.293 nan 8.240 nan 0.000 0.000 300 Y N -0.254 120.063 120.300 0.029 0.000 2.436 300 Y HA 0.930 5.484 4.550 0.006 0.000 0.336 300 Y C 0.901 176.831 175.900 0.051 0.000 1.318 300 Y CA -0.136 57.986 58.100 0.036 0.000 1.493 300 Y CB 0.617 nan 38.460 nan 0.000 1.547 300 Y HN 1.099 nan 8.280 nan 0.000 0.549 301 R N 0.596 121.138 120.500 0.069 0.000 2.595 301 R HA 0.331 4.675 4.340 0.006 0.000 0.192 301 R C -2.444 173.935 176.300 0.132 0.000 1.319 301 R CA -0.150 56.008 56.100 0.096 0.000 0.796 301 R CB -0.021 30.322 30.300 0.072 0.000 1.438 301 R HN 0.640 nan 8.270 nan 0.000 0.379 302 V N 4.135 124.155 119.914 0.176 0.000 2.229 302 V HA 0.125 4.248 4.120 0.006 0.000 0.245 302 V C 0.641 176.986 176.094 0.418 0.000 1.243 302 V CA -0.150 62.309 62.300 0.265 0.000 1.176 302 V CB 0.677 32.650 31.823 0.250 0.000 1.323 302 V HN 0.248 nan 8.190 nan 0.000 0.499 303 V N 3.620 123.679 119.914 0.241 0.000 2.614 303 V HA 0.317 4.441 4.120 0.006 0.000 0.291 303 V C 0.585 176.690 176.094 0.019 0.000 1.049 303 V CA 0.214 62.606 62.300 0.152 0.000 1.038 303 V CB 1.621 33.506 31.823 0.104 0.000 0.980 303 V HN 0.747 nan 8.190 nan 0.000 0.481 304 S N 3.696 119.273 115.700 -0.205 0.000 2.473 304 S HA 0.700 5.174 4.470 0.006 0.000 0.307 304 S C -0.902 173.619 174.600 -0.133 0.000 1.094 304 S CA -0.533 57.507 58.200 -0.268 0.000 1.070 304 S CB 1.535 64.292 63.200 -0.738 0.000 1.019 304 S HN 0.471 nan 8.310 nan 0.000 0.480 305 V N 5.703 125.515 119.914 -0.170 0.000 2.448 305 V HA 0.573 4.697 4.120 0.006 0.000 0.295 305 V C -0.493 175.367 176.094 -0.389 0.000 1.025 305 V CA -0.778 61.382 62.300 -0.233 0.000 0.859 305 V CB 1.267 32.996 31.823 -0.156 0.000 0.988 305 V HN 0.810 nan 8.190 nan 0.000 0.431 306 L N 4.636 125.511 121.223 -0.580 0.000 2.329 306 L HA 0.711 5.055 4.340 0.006 0.000 0.279 306 L C 0.158 176.784 176.870 -0.405 0.000 1.014 306 L CA 0.424 54.874 54.840 -0.650 0.000 0.814 306 L CB 2.135 43.487 42.059 -1.178 0.000 1.257 306 L HN 0.606 nan 8.230 nan 0.000 0.424 307 T N 5.277 119.660 114.554 -0.284 0.000 2.749 307 T HA 0.642 4.996 4.350 0.006 0.000 0.295 307 T C 0.182 174.783 174.700 -0.165 0.000 0.936 307 T CA 0.331 62.305 62.100 -0.211 0.000 1.060 307 T CB 0.814 69.597 68.868 -0.143 0.000 0.904 307 T HN 0.760 nan 8.240 nan 0.000 0.500 308 V N 4.274 124.068 119.914 -0.199 0.000 2.630 308 V HA 0.713 4.836 4.120 0.006 0.000 0.305 308 V C -0.115 175.925 176.094 -0.090 0.000 1.046 308 V CA -1.171 61.066 62.300 -0.104 0.000 0.934 308 V CB 1.018 32.682 31.823 -0.266 0.000 1.003 308 V HN 0.711 nan 8.190 nan 0.000 0.451 309 L N 4.133 125.394 121.223 0.063 0.000 2.360 309 L HA 0.391 4.735 4.340 0.006 0.000 0.276 309 L C 1.438 178.386 176.870 0.130 0.000 1.121 309 L CA 0.168 55.074 54.840 0.110 0.000 0.845 309 L CB 0.392 42.542 42.059 0.152 0.000 1.143 309 L HN 0.834 nan 8.230 nan 0.000 0.452 310 H N 0.993 120.100 119.070 0.062 0.000 2.267 310 H HA -0.262 4.297 4.556 0.006 0.000 0.291 310 H C 1.656 177.067 175.328 0.140 0.000 1.094 310 H CA 2.287 58.381 56.048 0.077 0.000 1.227 310 H CB -0.139 29.654 29.762 0.052 0.000 1.351 310 H HN 0.651 nan 8.280 nan 0.000 0.483 311 Q N 0.408 120.368 119.800 0.265 0.000 2.061 311 Q HA -0.147 4.197 4.340 0.006 0.000 0.204 311 Q C 2.060 178.168 176.000 0.180 0.000 0.984 311 Q CA 1.666 57.581 55.803 0.187 0.000 0.846 311 Q CB -0.376 28.443 28.738 0.135 0.000 0.902 311 Q HN 0.450 nan 8.270 nan 0.000 0.421 312 N N -0.097 118.724 118.700 0.203 0.000 2.069 312 N HA -0.181 4.562 4.740 0.006 0.000 0.191 312 N C 1.034 176.717 175.510 0.288 0.000 1.031 312 N CA 1.325 54.509 53.050 0.223 0.000 0.852 312 N CB -0.461 38.186 38.487 0.267 0.000 1.018 312 N HN 0.464 nan 8.380 nan 0.000 0.423 313 W N 1.485 122.869 121.300 0.140 0.000 2.379 313 W HA -0.046 4.618 4.660 0.006 0.000 0.307 313 W C 1.265 177.817 176.519 0.056 0.000 1.200 313 W CA 0.806 58.203 57.345 0.086 0.000 1.297 313 W CB -0.474 28.932 29.460 -0.089 0.000 1.140 313 W HN 0.050 nan 8.180 nan 0.000 0.507 314 L N 0.760 122.074 121.223 0.151 0.000 2.261 314 L HA -0.209 4.134 4.340 0.006 0.000 0.216 314 L C 1.621 178.460 176.870 -0.053 0.000 1.114 314 L CA 1.296 56.148 54.840 0.020 0.000 0.777 314 L CB -0.854 41.268 42.059 0.105 0.000 0.910 314 L HN -0.165 nan 8.230 nan 0.000 0.440 315 D N -0.014 120.377 120.400 -0.015 0.000 2.349 315 D HA 0.056 4.700 4.640 0.006 0.000 0.224 315 D C 1.592 177.850 176.300 -0.069 0.000 1.029 315 D CA 0.990 54.980 54.000 -0.017 0.000 0.879 315 D CB 0.540 41.355 40.800 0.025 0.000 0.906 315 D HN 0.390 nan 8.370 nan 0.000 0.528 316 G N 1.451 110.149 108.800 -0.170 0.000 2.141 316 G HA2 -0.301 3.663 3.960 0.006 0.000 0.242 316 G HA3 -0.301 3.663 3.960 0.006 0.000 0.242 316 G C 0.273 175.100 174.900 -0.123 0.000 0.982 316 G CA -0.169 44.805 45.100 -0.211 0.000 0.662 316 G HN 0.281 nan 8.290 nan 0.000 0.527 317 K N 1.076 121.456 120.400 -0.033 0.000 2.414 317 K HA 0.501 4.825 4.320 0.006 0.000 0.272 317 K C 0.818 177.428 176.600 0.018 0.000 0.993 317 K CA 0.671 56.947 56.287 -0.018 0.000 0.964 317 K CB 0.302 32.789 32.500 -0.022 0.000 0.925 317 K HN 0.595 nan 8.250 nan 0.000 0.487 318 E N 2.204 122.357 120.200 -0.077 0.000 2.313 318 E HA 0.241 4.594 4.350 0.006 0.000 0.272 318 E C -1.251 175.273 176.600 -0.126 0.000 1.038 318 E CA -0.319 56.088 56.400 0.013 0.000 0.863 318 E CB 0.425 nan 29.700 nan 0.000 1.060 318 E HN 0.477 nan 8.360 nan 0.000 0.402 319 Y N 0.644 121.036 120.300 0.155 0.000 2.326 319 Y HA 0.378 4.932 4.550 0.006 0.000 0.329 319 Y C 0.252 176.268 175.900 0.193 0.000 0.973 319 Y CA -0.842 57.402 58.100 0.240 0.000 1.162 319 Y CB 2.305 40.974 38.460 0.347 0.000 1.147 319 Y HN 0.545 nan 8.280 nan 0.000 0.456 320 K N 3.150 123.669 120.400 0.199 0.000 2.293 320 K HA 0.513 4.837 4.320 0.006 0.000 0.267 320 K C -1.176 175.307 176.600 -0.196 0.000 1.010 320 K CA -0.477 55.827 56.287 0.027 0.000 0.875 320 K CB 0.801 33.291 32.500 -0.018 0.000 1.106 320 K HN 0.794 nan 8.250 nan 0.000 0.450 321 c N 6.115 124.486 118.600 -0.382 0.000 2.223 321 c HA 0.393 4.967 4.570 0.006 0.000 0.324 321 c C -0.435 173.405 174.090 -0.417 0.000 1.196 321 c CA -0.671 55.146 56.329 -0.853 0.000 1.628 321 c CB -0.682 41.293 42.510 -0.891 0.000 2.229 321 c HN 0.884 nan 8.230 nan 0.000 0.486 322 K N 5.880 126.062 120.400 -0.363 0.000 2.235 322 K HA 0.638 4.961 4.320 0.006 0.000 0.266 322 K C -0.175 176.371 176.600 -0.089 0.000 0.980 322 K CA -0.517 55.669 56.287 -0.168 0.000 0.849 322 K CB 1.210 33.633 32.500 -0.128 0.000 1.098 322 K HN 0.644 nan 8.250 nan 0.000 0.445 323 V N 1.698 121.556 119.914 -0.094 0.000 3.882 323 V HA 0.421 4.544 4.120 0.006 0.000 0.271 323 V C -0.223 175.758 176.094 -0.188 0.000 1.026 323 V CA -0.753 61.419 62.300 -0.214 0.000 0.841 323 V CB 1.380 33.070 31.823 -0.221 0.000 1.206 323 V HN 0.883 nan 8.190 nan 0.000 0.404 324 S N 0.856 116.424 115.700 -0.221 0.000 2.194 324 S HA 0.232 4.706 4.470 0.006 0.000 0.249 324 S C -0.861 173.653 174.600 -0.143 0.000 0.777 324 S CA -0.596 57.518 58.200 -0.143 0.000 0.947 324 S CB 0.181 63.316 63.200 -0.110 0.000 1.282 324 S HN 0.820 nan 8.310 nan 0.000 0.383 325 N N 0.950 119.587 118.700 -0.106 0.000 2.321 325 N HA 0.479 5.223 4.740 0.006 0.000 0.290 325 N C -0.403 175.073 175.510 -0.057 0.000 1.212 325 N CA -0.679 52.319 53.050 -0.086 0.000 0.767 325 N CB 1.147 39.585 38.487 -0.083 0.000 1.494 325 N HN 0.196 nan 8.380 nan 0.000 0.479 326 K N 0.742 121.115 120.400 -0.044 0.000 2.399 326 K HA 0.315 4.639 4.320 0.006 0.000 0.204 326 K C 0.060 176.645 176.600 -0.025 0.000 1.023 326 K CA 0.002 56.270 56.287 -0.032 0.000 1.127 326 K CB 1.024 33.508 32.500 -0.027 0.000 0.856 326 K HN 0.452 nan 8.250 nan 0.000 0.514 327 A N 0.235 123.039 122.820 -0.027 0.000 2.538 327 A HA 0.511 4.834 4.320 0.006 0.000 0.269 327 A C -0.020 177.552 177.584 -0.020 0.000 1.231 327 A CA -0.245 51.781 52.037 -0.019 0.000 0.948 327 A CB 0.071 19.062 19.000 -0.016 0.000 1.110 327 A HN 0.145 nan 8.150 nan 0.000 0.529 328 L N -0.717 120.491 121.223 -0.026 0.000 2.381 328 L HA 0.742 5.086 4.340 0.006 0.000 0.274 328 L C -1.272 175.582 176.870 -0.027 0.000 0.988 328 L CA -1.662 53.162 54.840 -0.027 0.000 0.824 328 L CB 0.515 nan 42.059 nan 0.000 1.263 328 L HN 0.119 nan 8.230 nan 0.000 0.410 329 P HA 0.039 nan 4.420 nan 0.000 0.216 329 P C 0.469 177.754 177.300 -0.025 0.000 1.154 329 P CA 2.267 65.354 63.100 -0.022 0.000 0.865 329 P CB 0.318 32.007 31.700 -0.020 0.000 0.789 330 A N -2.254 120.547 122.820 -0.030 0.000 2.606 330 A HA 0.594 4.918 4.320 0.006 0.000 0.293 330 A C -2.798 174.760 177.584 -0.043 0.000 1.082 330 A CA -1.388 50.629 52.037 -0.034 0.000 0.685 330 A CB 0.445 19.427 19.000 -0.031 0.000 1.284 330 A HN -0.170 nan 8.150 nan 0.000 0.408 331 P HA 0.366 nan 4.420 nan 0.000 0.271 331 P C -0.833 176.430 177.300 -0.061 0.000 1.233 331 P CA 0.156 63.219 63.100 -0.060 0.000 0.789 331 P CB 0.562 32.225 31.700 -0.062 0.000 0.951 332 I N 1.272 121.800 120.570 -0.070 0.000 2.390 332 I HA 0.194 4.368 4.170 0.006 0.000 0.283 332 I C 0.550 176.618 176.117 -0.081 0.000 1.016 332 I CA -0.321 60.935 61.300 -0.073 0.000 1.151 332 I CB 1.001 38.957 38.000 -0.074 0.000 1.293 332 I HN 0.192 nan 8.210 nan 0.000 0.458 333 E N 6.794 126.945 120.200 -0.081 0.000 2.026 333 E HA 0.193 4.546 4.350 0.006 0.000 0.253 333 E C -0.546 176.001 176.600 -0.089 0.000 1.056 333 E CA -0.612 55.734 56.400 -0.090 0.000 0.927 333 E CB 0.617 30.272 29.700 -0.076 0.000 1.172 333 E HN 0.311 nan 8.360 nan 0.000 0.445 334 K N 1.542 121.880 120.400 -0.102 0.000 2.202 334 K HA 0.277 4.601 4.320 0.006 0.000 0.264 334 K C 0.399 176.961 176.600 -0.063 0.000 1.010 334 K CA -0.082 56.149 56.287 -0.094 0.000 0.940 334 K CB 1.519 33.947 32.500 -0.120 0.000 0.983 334 K HN 0.400 nan 8.250 nan 0.000 0.475 335 T N -0.096 114.445 114.554 -0.022 0.000 2.864 335 T HA 0.744 5.098 4.350 0.006 0.000 0.299 335 T C -0.954 173.794 174.700 0.081 0.000 1.166 335 T CA -0.839 61.286 62.100 0.041 0.000 1.007 335 T CB 1.274 70.160 68.868 0.030 0.000 1.219 335 T HN 0.588 nan 8.240 nan 0.000 0.506 336 I N 1.631 122.302 120.570 0.168 0.000 2.882 336 I HA 0.642 4.816 4.170 0.006 0.000 0.298 336 I C -1.436 174.837 176.117 0.259 0.000 1.462 336 I CA -0.347 61.068 61.300 0.192 0.000 1.000 336 I CB 2.011 40.144 38.000 0.220 0.000 1.340 336 I HN 1.154 nan 8.210 nan 0.000 0.462 337 S N 4.703 120.478 115.700 0.125 0.000 2.671 337 S HA 0.487 4.961 4.470 0.006 0.000 0.277 337 S C -1.076 173.280 174.600 -0.406 0.000 1.165 337 S CA -0.962 57.156 58.200 -0.137 0.000 0.822 337 S CB 1.825 64.966 63.200 -0.099 0.000 1.150 337 S HN 0.791 nan 8.310 nan 0.000 0.479 338 K N 0.638 120.443 120.400 -0.992 0.000 2.382 338 K HA 0.518 4.842 4.320 0.006 0.000 0.275 338 K C 0.513 176.957 176.600 -0.260 0.000 1.009 338 K CA -0.132 55.737 56.287 -0.697 0.000 0.970 338 K CB 0.420 32.346 32.500 -0.956 0.000 0.934 338 K HN 0.868 nan 8.250 nan 0.000 0.479 339 A N 3.936 126.694 122.820 -0.104 0.000 2.555 339 A HA 0.016 4.340 4.320 0.006 0.000 0.233 339 A C -0.391 177.227 177.584 0.057 0.000 1.060 339 A CA 0.427 52.464 52.037 -0.001 0.000 0.759 339 A CB 0.116 19.104 19.000 -0.020 0.000 0.995 339 A HN 0.774 nan 8.150 nan 0.000 0.506 340 K N 0.400 120.885 120.400 0.140 0.000 2.098 340 K HA 0.623 4.947 4.320 0.006 0.000 0.261 340 K C 0.301 177.061 176.600 0.267 0.000 0.987 340 K CA 0.501 56.876 56.287 0.146 0.000 0.916 340 K CB 1.396 33.942 32.500 0.076 0.000 1.039 340 K HN 1.521 nan 8.250 nan 0.000 0.455 341 G N 0.973 109.876 108.800 0.172 0.000 2.525 341 G HA2 -0.136 3.827 3.960 0.006 0.000 0.685 341 G HA3 -0.136 3.827 3.960 0.006 0.000 0.685 341 G C -1.341 173.639 174.900 0.133 0.000 1.285 341 G CA -1.100 44.047 45.100 0.079 0.000 0.849 341 G HN 0.492 nan 8.290 nan 0.000 0.653 342 Q N 0.881 120.698 119.800 0.028 0.000 2.339 342 Q HA 0.367 4.711 4.340 0.006 0.000 0.308 342 Q C -1.874 174.242 176.000 0.194 0.000 1.097 342 Q CA -0.013 55.836 55.803 0.076 0.000 1.007 342 Q CB 0.263 29.012 28.738 0.019 0.000 1.051 342 Q HN 0.440 nan 8.270 nan 0.000 0.381 343 P HA 0.150 nan 4.420 nan 0.000 0.272 343 P C -1.163 176.310 177.300 0.289 0.000 1.223 343 P CA 0.047 63.356 63.100 0.349 0.000 0.784 343 P CB 0.770 32.627 31.700 0.261 0.000 0.923 344 R N 0.993 121.698 120.500 0.342 0.000 2.575 344 R HA 0.261 4.605 4.340 0.006 0.000 0.293 344 R C -0.280 176.118 176.300 0.164 0.000 0.983 344 R CA -0.850 55.381 56.100 0.219 0.000 0.887 344 R CB 1.940 32.352 30.300 0.187 0.000 1.184 344 R HN 0.497 nan 8.270 nan 0.000 0.445 345 E N 5.226 125.494 120.200 0.113 0.000 2.376 345 E HA 0.087 4.441 4.350 0.006 0.000 0.266 345 E C -1.903 174.689 176.600 -0.013 0.000 1.009 345 E CA -1.505 54.926 56.400 0.052 0.000 0.902 345 E CB 0.690 30.428 29.700 0.064 0.000 0.972 345 E HN 0.205 nan 8.360 nan 0.000 0.439 346 P HA 0.026 nan 4.420 nan 0.000 0.275 346 P C -1.222 175.997 177.300 -0.134 0.000 1.227 346 P CA 0.051 63.090 63.100 -0.103 0.000 0.781 346 P CB 0.745 32.256 31.700 -0.315 0.000 0.906 347 Q N 0.923 120.633 119.800 -0.149 0.000 2.290 347 Q HA 0.454 4.798 4.340 0.006 0.000 0.259 347 Q C -0.712 174.949 176.000 -0.565 0.000 0.941 347 Q CA -0.803 54.788 55.803 -0.353 0.000 0.912 347 Q CB 1.674 30.246 28.738 -0.276 0.000 1.244 347 Q HN 0.230 nan 8.270 nan 0.000 0.441 348 V N 3.650 123.164 119.914 -0.667 0.000 2.459 348 V HA 0.461 4.585 4.120 0.006 0.000 0.295 348 V C -1.207 174.511 176.094 -0.626 0.000 1.029 348 V CA -0.769 61.206 62.300 -0.543 0.000 0.874 348 V CB 0.690 32.303 31.823 -0.350 0.000 0.985 348 V HN 0.614 nan 8.190 nan 0.000 0.438 349 Y N 1.584 121.848 120.300 -0.060 0.000 2.361 349 Y HA 0.542 5.096 4.550 0.007 0.000 0.328 349 Y C 0.500 176.405 175.900 0.009 0.000 1.044 349 Y CA -1.078 57.011 58.100 -0.019 0.000 1.085 349 Y CB 2.011 40.466 38.460 -0.007 0.000 1.194 349 Y HN 0.711 nan 8.280 nan 0.000 0.438 350 T N 1.897 116.566 114.554 0.192 0.000 2.909 350 T HA 0.839 5.192 4.350 0.006 0.000 0.286 350 T C -0.581 174.238 174.700 0.199 0.000 1.002 350 T CA -0.703 61.511 62.100 0.189 0.000 1.074 350 T CB 0.927 69.910 68.868 0.191 0.000 0.984 350 T HN 0.505 nan 8.240 nan 0.000 0.495 351 L N 2.962 124.302 121.223 0.196 0.000 2.385 351 L HA 0.500 4.844 4.340 0.006 0.000 0.273 351 L C -2.558 174.351 176.870 0.064 0.000 0.990 351 L CA -2.665 52.257 54.840 0.136 0.000 0.821 351 L CB 2.329 44.468 42.059 0.134 0.000 1.279 351 L HN 0.436 nan 8.230 nan 0.000 0.412 352 P HA 0.234 nan 4.420 nan 0.000 0.272 352 P C -2.543 174.648 177.300 -0.181 0.000 1.240 352 P CA -1.124 61.937 63.100 -0.065 0.000 0.791 352 P CB -0.164 31.630 31.700 0.157 0.000 0.978 353 P HA 0.075 nan 4.420 nan 0.000 0.272 353 P C -0.092 177.133 177.300 -0.125 0.000 1.223 353 P CA -0.039 62.879 63.100 -0.304 0.000 0.784 353 P CB 0.323 31.738 31.700 -0.474 0.000 0.923 354 S N 1.641 117.287 115.700 -0.089 0.000 2.579 354 S HA 0.053 4.526 4.470 0.006 0.000 0.275 354 S C 1.519 176.110 174.600 -0.016 0.000 1.345 354 S CA -0.343 57.834 58.200 -0.037 0.000 1.031 354 S CB 0.212 63.389 63.200 -0.038 0.000 0.892 354 S HN 0.456 nan 8.310 nan 0.000 0.529 355 R N 2.333 122.838 120.500 0.010 0.000 2.096 355 R HA -0.149 4.195 4.340 0.006 0.000 0.240 355 R C 1.774 178.081 176.300 0.012 0.000 1.139 355 R CA 2.376 58.490 56.100 0.025 0.000 0.952 355 R CB -0.550 29.767 30.300 0.027 0.000 0.854 355 R HN 0.881 nan 8.270 nan 0.000 0.436 356 E N -0.072 120.128 120.200 0.000 0.000 2.267 356 E HA -0.222 4.131 4.350 0.006 0.000 0.197 356 E C 1.719 178.311 176.600 -0.013 0.000 0.998 356 E CA 1.141 57.538 56.400 -0.006 0.000 0.830 356 E CB -0.029 29.664 29.700 -0.010 0.000 0.751 356 E HN 0.530 nan 8.360 nan 0.000 0.491 357 E N 0.227 120.412 120.200 -0.025 0.000 2.299 357 E HA -0.060 4.294 4.350 0.006 0.000 0.193 357 E C 1.100 177.684 176.600 -0.027 0.000 0.998 357 E CA 0.142 56.518 56.400 -0.040 0.000 0.851 357 E CB 0.255 29.910 29.700 -0.075 0.000 0.795 357 E HN 0.139 nan 8.360 nan 0.000 0.492 358 M N 0.919 120.517 119.600 -0.003 0.000 2.804 358 M HA -0.025 4.459 4.480 0.006 0.000 0.208 358 M C 0.799 177.114 176.300 0.024 0.000 1.109 358 M CA 0.859 56.175 55.300 0.027 0.000 1.029 358 M CB -0.605 32.035 32.600 0.066 0.000 1.806 358 M HN -0.038 nan 8.290 nan 0.000 0.491 359 T N -0.866 113.692 114.554 0.007 0.000 3.001 359 T HA 0.102 4.455 4.350 0.006 0.000 0.251 359 T C 0.873 175.574 174.700 0.001 0.000 1.040 359 T CA 0.201 62.304 62.100 0.006 0.000 0.985 359 T CB 0.817 69.686 68.868 0.001 0.000 1.011 359 T HN 0.206 nan 8.240 nan 0.000 0.509 360 K N 2.710 123.107 120.400 -0.006 0.000 2.106 360 K HA 0.353 4.677 4.320 0.006 0.000 0.246 360 K C 0.879 177.475 176.600 -0.006 0.000 0.987 360 K CA -0.683 55.597 56.287 -0.012 0.000 0.904 360 K CB 0.438 32.922 32.500 -0.027 0.000 1.071 360 K HN 0.031 nan 8.250 nan 0.000 0.453 361 N N 0.279 118.975 118.700 -0.007 0.000 2.494 361 N HA -0.132 4.612 4.740 0.006 0.000 0.182 361 N C -0.383 175.121 175.510 -0.008 0.000 1.076 361 N CA 0.642 53.692 53.050 -0.000 0.000 0.908 361 N CB 0.456 38.943 38.487 -0.001 0.000 0.967 361 N HN 0.468 nan 8.380 nan 0.000 0.449 362 Q N 0.514 120.296 119.800 -0.031 0.000 2.394 362 Q HA 0.561 4.905 4.340 0.006 0.000 0.273 362 Q C -0.825 175.120 176.000 -0.093 0.000 1.089 362 Q CA -1.043 54.725 55.803 -0.058 0.000 0.812 362 Q CB 3.230 31.928 28.738 -0.066 0.000 1.353 362 Q HN 0.098 nan 8.270 nan 0.000 0.438 363 V N -1.955 117.870 119.914 -0.149 0.000 3.001 363 V HA 0.704 4.828 4.120 0.006 0.000 0.314 363 V C -0.531 175.383 176.094 -0.301 0.000 1.099 363 V CA -0.800 61.365 62.300 -0.223 0.000 0.989 363 V CB 2.161 33.808 31.823 -0.294 0.000 1.040 363 V HN 0.679 nan 8.190 nan 0.000 0.434 364 S N 3.149 118.666 115.700 -0.305 0.000 2.422 364 S HA 0.672 5.146 4.470 0.006 0.000 0.308 364 S C -0.397 173.975 174.600 -0.380 0.000 1.097 364 S CA -0.439 57.578 58.200 -0.305 0.000 1.099 364 S CB 0.431 63.513 63.200 -0.196 0.000 0.976 364 S HN 0.627 nan 8.310 nan 0.000 0.471 365 L N 3.571 124.514 121.223 -0.466 0.000 2.275 365 L HA 0.448 4.792 4.340 0.006 0.000 0.288 365 L C 0.273 177.032 176.870 -0.184 0.000 1.046 365 L CA -0.374 54.206 54.840 -0.433 0.000 0.805 365 L CB 1.157 42.824 42.059 -0.652 0.000 1.193 365 L HN 0.469 nan 8.230 nan 0.000 0.426 366 T N 1.420 116.017 114.554 0.072 0.000 2.859 366 T HA 0.319 4.673 4.350 0.006 0.000 0.281 366 T C -0.774 174.185 174.700 0.432 0.000 1.005 366 T CA -0.380 61.883 62.100 0.271 0.000 1.025 366 T CB 1.701 70.691 68.868 0.203 0.000 0.977 366 T HN 0.624 nan 8.240 nan 0.000 0.458 367 c N 5.070 123.941 118.600 0.452 0.000 2.383 367 c HA 0.683 5.257 4.570 0.006 0.000 0.330 367 c C -0.594 173.577 174.090 0.136 0.000 1.168 367 c CA -0.966 55.488 56.329 0.209 0.000 1.374 367 c CB -1.044 41.414 42.510 -0.087 0.000 2.014 367 c HN 0.861 nan 8.230 nan 0.000 0.439 368 L N 7.380 128.646 121.223 0.072 0.000 2.305 368 L HA 0.775 5.118 4.340 0.006 0.000 0.281 368 L C -0.681 176.123 176.870 -0.110 0.000 1.085 368 L CA 0.349 55.096 54.840 -0.154 0.000 0.813 368 L CB 1.436 43.441 42.059 -0.091 0.000 1.157 368 L HN 0.494 nan 8.230 nan 0.000 0.436 369 V N 6.024 125.877 119.914 -0.101 0.000 2.419 369 V HA 0.504 4.628 4.120 0.006 0.000 0.287 369 V C -0.289 175.947 176.094 0.235 0.000 1.017 369 V CA -0.678 61.611 62.300 -0.018 0.000 0.844 369 V CB 1.102 32.876 31.823 -0.082 0.000 1.011 369 V HN 0.919 nan 8.190 nan 0.000 0.429 370 K N 2.097 122.611 120.400 0.190 0.000 2.349 370 K HA 0.894 5.218 4.320 0.006 0.000 0.243 370 K C 0.802 177.543 176.600 0.236 0.000 1.058 370 K CA -0.409 56.035 56.287 0.262 0.000 0.871 370 K CB 1.801 34.369 32.500 0.113 0.000 1.337 370 K HN 0.869 nan 8.250 nan 0.000 0.469 371 G N 0.080 108.964 108.800 0.140 0.000 2.168 371 G HA2 -0.288 3.676 3.960 0.006 0.000 0.263 371 G HA3 -0.288 3.676 3.960 0.006 0.000 0.263 371 G C -0.198 174.789 174.900 0.145 0.000 0.977 371 G CA 0.853 46.014 45.100 0.101 0.000 0.659 371 G HN 0.638 nan 8.290 nan 0.000 0.533 372 F N -1.231 118.743 119.950 0.039 0.000 2.399 372 F HA 0.842 5.373 4.527 0.005 0.000 0.328 372 F C -0.210 175.734 175.800 0.239 0.000 1.084 372 F CA -2.159 55.816 58.000 -0.042 0.000 1.053 372 F CB 1.136 39.900 39.000 -0.393 0.000 1.209 372 F HN 0.126 nan 8.300 nan 0.000 0.502 373 Y N 3.204 123.683 120.300 0.298 0.000 2.436 373 Y HA 0.436 4.990 4.550 0.006 0.000 0.327 373 Y C -2.834 173.332 175.900 0.443 0.000 1.138 373 Y CA -2.330 55.989 58.100 0.365 0.000 1.042 373 Y CB 2.314 40.918 38.460 0.239 0.000 1.302 373 Y HN 0.505 nan 8.280 nan 0.000 0.439 374 P HA 0.084 nan 4.420 nan 0.000 0.286 374 P C 0.309 177.490 177.300 -0.199 0.000 1.293 374 P CA 0.169 62.822 63.100 -0.744 0.000 0.770 374 P CB 0.941 32.301 31.700 -0.567 0.000 1.206 375 S N -2.375 112.955 115.700 -0.616 0.000 2.507 375 S HA -0.057 4.417 4.470 0.006 0.000 0.235 375 S C 0.445 175.020 174.600 -0.042 0.000 0.988 375 S CA 0.262 58.089 58.200 -0.622 0.000 0.944 375 S CB -1.005 61.339 63.200 -1.426 0.000 0.762 375 S HN 0.324 nan 8.310 nan 0.000 0.526 376 D N 1.711 122.086 120.400 -0.042 0.000 2.450 376 D HA 0.453 5.096 4.640 0.006 0.000 0.247 376 D C -0.215 176.095 176.300 0.016 0.000 1.162 376 D CA 0.524 54.511 54.000 -0.022 0.000 0.879 376 D CB 0.771 41.552 40.800 -0.032 0.000 1.163 376 D HN 0.430 nan 8.370 nan 0.000 0.472 377 I N -0.001 120.543 120.570 -0.042 0.000 2.793 377 I HA 0.445 4.619 4.170 0.006 0.000 0.295 377 I C -1.909 174.139 176.117 -0.115 0.000 1.610 377 I CA -0.554 60.680 61.300 -0.111 0.000 0.986 377 I CB 1.635 39.427 38.000 -0.346 0.000 1.402 377 I HN 0.397 nan 8.210 nan 0.000 0.500 378 A N 5.650 128.396 122.820 -0.123 0.000 2.371 378 A HA 0.856 5.179 4.320 0.006 0.000 0.311 378 A C -1.761 175.748 177.584 -0.125 0.000 1.068 378 A CA -0.473 51.513 52.037 -0.085 0.000 0.744 378 A CB 1.809 20.780 19.000 -0.048 0.000 1.239 378 A HN 0.400 nan 8.150 nan 0.000 0.435 379 V N 2.223 122.074 119.914 -0.106 0.000 2.588 379 V HA 0.610 4.734 4.120 0.006 0.000 0.304 379 V C -0.384 175.583 176.094 -0.212 0.000 1.042 379 V CA -0.459 61.720 62.300 -0.200 0.000 0.877 379 V CB 1.660 33.362 31.823 -0.203 0.000 0.996 379 V HN 1.038 nan 8.190 nan 0.000 0.425 380 E N 2.302 122.294 120.200 -0.347 0.000 2.429 380 E HA 0.554 4.907 4.350 0.006 0.000 0.276 380 E C -1.877 174.441 176.600 -0.470 0.000 0.953 380 E CA -0.775 55.415 56.400 -0.349 0.000 0.787 380 E CB 2.696 32.370 29.700 -0.043 0.000 1.307 380 E HN 0.543 nan 8.360 nan 0.000 0.458 381 W N 0.524 121.610 121.300 -0.357 0.000 2.799 381 W HA 0.491 5.153 4.660 0.005 0.000 0.349 381 W C -0.094 176.451 176.519 0.042 0.000 1.100 381 W CA -0.239 57.025 57.345 -0.135 0.000 1.174 381 W CB 1.680 31.055 29.460 -0.142 0.000 1.427 381 W HN 0.364 nan 8.180 nan 0.000 0.547 382 E N 0.359 120.789 120.200 0.383 0.000 2.449 382 E HA 0.548 4.902 4.350 0.006 0.000 0.278 382 E C -1.611 175.161 176.600 0.286 0.000 0.992 382 E CA -1.112 55.454 56.400 0.277 0.000 0.807 382 E CB 2.363 32.163 29.700 0.166 0.000 1.350 382 E HN 0.099 nan 8.360 nan 0.000 0.462 383 S N 0.629 116.418 115.700 0.147 0.000 2.736 383 S HA 0.197 4.671 4.470 0.006 0.000 0.285 383 S C -0.567 174.003 174.600 -0.051 0.000 1.163 383 S CA 0.163 58.331 58.200 -0.054 0.000 1.025 383 S CB 0.255 63.389 63.200 -0.110 0.000 1.030 383 S HN 0.768 nan 8.310 nan 0.000 0.486 384 N N 2.593 121.246 118.700 -0.078 0.000 2.702 384 N HA -0.184 4.559 4.740 0.006 0.000 0.255 384 N C 1.147 176.653 175.510 -0.007 0.000 0.983 384 N CA 1.389 54.412 53.050 -0.044 0.000 0.768 384 N CB -2.298 36.151 38.487 -0.065 0.000 0.918 384 N HN 2.381 nan 8.380 nan 0.000 0.540 385 G N -3.800 105.011 108.800 0.018 0.000 2.175 385 G HA2 -0.182 3.782 3.960 0.006 0.000 0.244 385 G HA3 -0.182 3.782 3.960 0.006 0.000 0.244 385 G C -0.296 174.629 174.900 0.042 0.000 0.982 385 G CA 0.752 45.869 45.100 0.028 0.000 0.641 385 G HN 1.711 nan 8.290 nan 0.000 0.527 386 Q N 0.421 120.255 119.800 0.056 0.000 2.333 386 Q HA 0.645 4.989 4.340 0.006 0.000 0.267 386 Q C -2.784 173.288 176.000 0.120 0.000 1.012 386 Q CA -1.595 54.252 55.803 0.075 0.000 0.824 386 Q CB 2.072 30.848 28.738 0.063 0.000 1.290 386 Q HN 0.262 nan 8.270 nan 0.000 0.449 387 P HA 0.121 nan 4.420 nan 0.000 0.266 387 P C -0.613 176.810 177.300 0.206 0.000 1.215 387 P CA 0.110 63.314 63.100 0.173 0.000 0.763 387 P CB 0.483 32.268 31.700 0.143 0.000 0.806 388 E N 2.152 122.524 120.200 0.288 0.000 2.259 388 E HA 0.156 4.510 4.350 0.006 0.000 0.281 388 E C 1.380 178.175 176.600 0.326 0.000 1.027 388 E CA -0.017 56.558 56.400 0.292 0.000 0.838 388 E CB 0.616 30.514 29.700 0.329 0.000 1.066 388 E HN 0.417 nan 8.360 nan 0.000 0.401 389 N N 3.286 122.088 118.700 0.171 0.000 2.439 389 N HA -0.090 4.653 4.740 0.006 0.000 0.176 389 N C 0.946 176.410 175.510 -0.077 0.000 1.029 389 N CA 0.240 53.320 53.050 0.050 0.000 0.886 389 N CB -0.148 38.347 38.487 0.013 0.000 1.057 389 N HN 0.435 nan 8.380 nan 0.000 0.437 390 N N 0.544 119.229 118.700 -0.026 0.000 3.050 390 N HA 0.190 4.934 4.740 0.006 0.000 0.289 390 N C -1.351 174.122 175.510 -0.062 0.000 1.209 390 N CA -0.294 52.707 53.050 -0.082 0.000 1.154 390 N CB -0.385 38.061 38.487 -0.068 0.000 1.444 390 N HN 0.737 nan 8.380 nan 0.000 0.529 391 Y N -0.522 119.733 120.300 -0.076 0.000 2.581 391 Y HA 0.642 5.196 4.550 0.006 0.000 0.345 391 Y C -1.464 174.438 175.900 0.004 0.000 1.036 391 Y CA -1.230 56.813 58.100 -0.094 0.000 1.042 391 Y CB 1.194 39.589 38.460 -0.108 0.000 1.289 391 Y HN -0.192 nan 8.280 nan 0.000 0.471 392 K N 1.407 121.980 120.400 0.288 0.000 2.469 392 K HA 0.619 4.942 4.320 0.006 0.000 0.254 392 K C -1.550 175.243 176.600 0.322 0.000 0.939 392 K CA -0.821 55.593 56.287 0.213 0.000 0.812 392 K CB 2.402 34.948 32.500 0.076 0.000 1.301 392 K HN 0.941 nan 8.250 nan 0.000 0.433 393 T N 0.828 115.544 114.554 0.271 0.000 2.876 393 T HA 0.353 4.707 4.350 0.006 0.000 0.289 393 T C -0.268 174.531 174.700 0.164 0.000 1.014 393 T CA -0.716 61.530 62.100 0.243 0.000 0.986 393 T CB 1.605 70.614 68.868 0.234 0.000 1.021 393 T HN 0.659 nan 8.240 nan 0.000 0.458 394 T N 1.515 116.170 114.554 0.169 0.000 2.904 394 T HA 0.513 4.867 4.350 0.006 0.000 0.290 394 T C -2.413 172.343 174.700 0.092 0.000 1.018 394 T CA -1.625 60.550 62.100 0.125 0.000 1.075 394 T CB 0.394 69.353 68.868 0.152 0.000 0.986 394 T HN 0.247 nan 8.240 nan 0.000 0.523 395 P HA 0.298 nan 4.420 nan 0.000 0.273 395 P C -2.693 174.615 177.300 0.014 0.000 1.250 395 P CA -1.579 61.541 63.100 0.033 0.000 0.793 395 P CB -0.978 30.733 31.700 0.019 0.000 1.011 396 P HA 0.112 nan 4.420 nan 0.000 0.271 396 P C -0.774 176.516 177.300 -0.018 0.000 1.216 396 P CA 0.324 63.425 63.100 0.001 0.000 0.776 396 P CB 0.369 31.996 31.700 -0.121 0.000 0.881 397 V N 4.069 123.885 119.914 -0.163 0.000 2.588 397 V HA 0.214 4.338 4.120 0.006 0.000 0.304 397 V C -0.077 175.941 176.094 -0.127 0.000 1.042 397 V CA -0.950 61.204 62.300 -0.244 0.000 0.877 397 V CB 1.818 33.205 31.823 -0.727 0.000 0.996 397 V HN 0.370 nan 8.190 nan 0.000 0.425 398 L N 4.266 125.444 121.223 -0.075 0.000 2.477 398 L HA 0.317 4.661 4.340 0.006 0.000 0.272 398 L C 0.188 176.976 176.870 -0.136 0.000 1.157 398 L CA 0.887 55.498 54.840 -0.381 0.000 0.889 398 L CB 0.154 42.041 42.059 -0.287 0.000 1.158 398 L HN 0.666 nan 8.230 nan 0.000 0.473 399 D N 1.474 121.790 120.400 -0.140 0.000 2.388 399 D HA 0.156 4.800 4.640 0.006 0.000 0.254 399 D C 1.035 177.310 176.300 -0.043 0.000 1.111 399 D CA 0.461 54.491 54.000 0.049 0.000 0.993 399 D CB 1.839 42.691 40.800 0.087 0.000 1.118 399 D HN 0.691 nan 8.370 nan 0.000 0.502 400 S N 0.274 115.968 115.700 -0.011 0.000 2.465 400 S HA -0.203 4.271 4.470 0.006 0.000 0.241 400 S C 0.860 175.430 174.600 -0.051 0.000 1.000 400 S CA 1.073 59.256 58.200 -0.029 0.000 0.964 400 S CB -0.104 63.086 63.200 -0.017 0.000 0.763 400 S HN 0.569 nan 8.310 nan 0.000 0.512 401 D N -0.384 119.978 120.400 -0.062 0.000 2.402 401 D HA 0.309 4.953 4.640 0.006 0.000 0.216 401 D C 1.262 177.502 176.300 -0.101 0.000 1.128 401 D CA 0.332 54.291 54.000 -0.068 0.000 0.833 401 D CB -0.263 40.507 40.800 -0.049 0.000 0.971 401 D HN 0.500 nan 8.370 nan 0.000 0.503 402 G N 0.161 108.873 108.800 -0.146 0.000 2.195 402 G HA2 -0.271 3.693 3.960 0.006 0.000 0.246 402 G HA3 -0.271 3.693 3.960 0.006 0.000 0.246 402 G C 0.443 175.205 174.900 -0.229 0.000 0.984 402 G CA 0.398 45.381 45.100 -0.196 0.000 0.633 402 G HN 0.837 nan 8.290 nan 0.000 0.525 403 S N -0.590 114.995 115.700 -0.192 0.000 2.758 403 S HA 0.887 5.360 4.470 0.006 0.000 0.292 403 S C -0.264 174.108 174.600 -0.379 0.000 1.131 403 S CA -0.768 57.356 58.200 -0.126 0.000 0.997 403 S CB 1.844 65.030 63.200 -0.023 0.000 1.111 403 S HN 0.464 nan 8.310 nan 0.000 0.552 404 F N 0.228 119.958 119.950 -0.367 0.000 2.598 404 F HA 0.797 5.327 4.527 0.006 0.000 0.327 404 F C -0.203 175.199 175.800 -0.662 0.000 1.057 404 F CA -0.955 56.687 58.000 -0.598 0.000 0.957 404 F CB 1.924 40.351 39.000 -0.956 0.000 1.278 404 F HN 0.799 nan 8.300 nan 0.000 0.484 405 F N 0.886 120.726 119.950 -0.184 0.000 2.715 405 F HA 0.901 5.432 4.527 0.007 0.000 0.318 405 F C -2.103 173.817 175.800 0.200 0.000 1.141 405 F CA -1.507 56.524 58.000 0.050 0.000 0.950 405 F CB 1.503 40.506 39.000 0.005 0.000 1.374 405 F HN 0.427 nan 8.300 nan 0.000 0.477 406 L N -0.814 120.591 121.223 0.303 0.000 3.020 406 L HA 0.678 5.022 4.340 0.006 0.000 0.273 406 L C -2.406 174.612 176.870 0.246 0.000 1.018 406 L CA -1.476 53.484 54.840 0.199 0.000 0.950 406 L CB 0.977 43.148 42.059 0.187 0.000 1.510 406 L HN 0.785 nan 8.230 nan 0.000 0.404 407 Y N -0.684 119.761 120.300 0.242 0.000 2.499 407 Y HA 0.795 5.348 4.550 0.005 0.000 0.347 407 Y C 0.053 176.068 175.900 0.192 0.000 0.987 407 Y CA -0.476 57.759 58.100 0.225 0.000 1.044 407 Y CB 2.557 41.149 38.460 0.220 0.000 1.245 407 Y HN 0.790 nan 8.280 nan 0.000 0.461 408 S N 2.504 118.432 115.700 0.381 0.000 2.482 408 S HA 0.535 5.008 4.470 0.006 0.000 0.303 408 S C -1.178 173.710 174.600 0.480 0.000 1.091 408 S CA -0.795 57.646 58.200 0.402 0.000 1.057 408 S CB 0.605 64.006 63.200 0.336 0.000 1.031 408 S HN 0.608 nan 8.310 nan 0.000 0.485 409 K N 4.408 125.008 120.400 0.334 0.000 2.483 409 K HA 0.505 4.828 4.320 0.006 0.000 0.256 409 K C -1.496 175.013 176.600 -0.152 0.000 0.961 409 K CA -0.734 55.608 56.287 0.092 0.000 0.873 409 K CB 0.949 33.478 32.500 0.048 0.000 1.107 409 K HN 0.509 nan 8.250 nan 0.000 0.432 410 L N 3.874 124.717 121.223 -0.634 0.000 2.264 410 L HA 0.421 4.765 4.340 0.006 0.000 0.289 410 L C -0.909 175.622 176.870 -0.565 0.000 1.044 410 L CA 0.371 54.695 54.840 -0.861 0.000 0.807 410 L CB 1.639 42.606 42.059 -1.820 0.000 1.192 410 L HN 0.598 nan 8.230 nan 0.000 0.425 411 T N 5.408 119.749 114.554 -0.356 0.000 2.767 411 T HA 0.650 5.003 4.350 0.006 0.000 0.288 411 T C -0.585 173.950 174.700 -0.276 0.000 0.963 411 T CA -0.305 61.626 62.100 -0.282 0.000 1.019 411 T CB 1.061 69.825 68.868 -0.173 0.000 0.923 411 T HN 0.597 nan 8.240 nan 0.000 0.468 412 V N 0.163 119.905 119.914 -0.286 0.000 2.971 412 V HA 0.580 4.703 4.120 0.006 0.000 0.309 412 V C -0.754 175.277 176.094 -0.105 0.000 1.130 412 V CA -1.329 60.843 62.300 -0.213 0.000 0.964 412 V CB 2.026 33.625 31.823 -0.373 0.000 1.029 412 V HN 0.585 nan 8.190 nan 0.000 0.427 413 D N 2.511 122.897 120.400 -0.023 0.000 2.533 413 D HA 0.045 4.689 4.640 0.006 0.000 0.236 413 D C 1.003 177.342 176.300 0.064 0.000 1.137 413 D CA 0.508 54.518 54.000 0.018 0.000 0.867 413 D CB 1.446 42.271 40.800 0.042 0.000 1.170 413 D HN 0.851 nan 8.370 nan 0.000 0.474 414 K N 1.539 121.976 120.400 0.062 0.000 2.281 414 K HA -0.189 4.135 4.320 0.006 0.000 0.203 414 K C 1.704 178.405 176.600 0.169 0.000 1.046 414 K CA 1.266 57.629 56.287 0.127 0.000 0.938 414 K CB 0.137 32.690 32.500 0.088 0.000 0.737 414 K HN 0.427 nan 8.250 nan 0.000 0.458 415 S N 0.392 116.163 115.700 0.118 0.000 2.371 415 S HA -0.113 4.361 4.470 0.006 0.000 0.224 415 S C 1.861 176.540 174.600 0.131 0.000 1.029 415 S CA 0.527 58.788 58.200 0.102 0.000 0.978 415 S CB -0.276 62.967 63.200 0.070 0.000 0.833 415 S HN 0.359 nan 8.310 nan 0.000 0.466 416 R N -0.232 120.372 120.500 0.173 0.000 2.120 416 R HA -0.022 4.322 4.340 0.006 0.000 0.234 416 R C 2.177 178.685 176.300 0.346 0.000 1.123 416 R CA 1.444 57.690 56.100 0.244 0.000 0.975 416 R CB -0.353 30.133 30.300 0.310 0.000 0.866 416 R HN 0.730 nan 8.270 nan 0.000 0.446 417 W N 1.555 122.940 121.300 0.141 0.000 2.737 417 W HA -0.026 4.636 4.660 0.003 0.000 0.262 417 W C 1.067 177.646 176.519 0.100 0.000 1.282 417 W CA 0.607 58.040 57.345 0.146 0.000 1.386 417 W CB 0.217 29.703 29.460 0.045 0.000 1.099 417 W HN 0.146 nan 8.180 nan 0.000 0.621 418 Q N 0.220 120.053 119.800 0.055 0.000 2.163 418 Q HA -0.152 4.191 4.340 0.006 0.000 0.198 418 Q C 2.536 178.482 176.000 -0.089 0.000 0.954 418 Q CA 1.832 57.603 55.803 -0.053 0.000 0.851 418 Q CB -0.451 28.310 28.738 0.038 0.000 0.928 418 Q HN 0.333 nan 8.270 nan 0.000 0.459 419 Q N 0.247 120.029 119.800 -0.030 0.000 2.515 419 Q HA 0.153 4.496 4.340 0.006 0.000 0.214 419 Q C 1.325 177.279 176.000 -0.076 0.000 0.971 419 Q CA 0.883 56.665 55.803 -0.035 0.000 0.952 419 Q CB -0.697 nan 28.738 nan 0.000 0.999 419 Q HN 0.613 nan 8.270 nan 0.000 0.524 420 G N 0.234 108.943 108.800 -0.151 0.000 2.162 420 G HA2 -0.260 3.704 3.960 0.006 0.000 0.260 420 G HA3 -0.260 3.704 3.960 0.006 0.000 0.260 420 G C 0.213 175.031 174.900 -0.135 0.000 0.976 420 G CA 0.094 45.080 45.100 -0.190 0.000 0.655 420 G HN 0.655 nan 8.290 nan 0.000 0.533 421 N N -0.244 118.412 118.700 -0.072 0.000 2.374 421 N HA 0.264 5.008 4.740 0.006 0.000 0.241 421 N C 0.421 175.814 175.510 -0.194 0.000 1.262 421 N CA 0.496 53.460 53.050 -0.143 0.000 0.880 421 N CB 1.247 39.638 38.487 -0.160 0.000 1.105 421 N HN 0.160 nan 8.380 nan 0.000 0.438 422 V N 2.511 122.240 119.914 -0.308 0.000 2.472 422 V HA 0.464 4.587 4.120 0.006 0.000 0.290 422 V C -0.313 175.539 176.094 -0.403 0.000 1.037 422 V CA -0.457 61.740 62.300 -0.172 0.000 0.908 422 V CB 0.506 32.291 31.823 -0.065 0.000 0.985 422 V HN 0.395 nan 8.190 nan 0.000 0.454 423 F N 1.295 121.387 119.950 0.237 0.000 2.546 423 F HA 0.689 5.219 4.527 0.004 0.000 0.320 423 F C 0.432 176.404 175.800 0.287 0.000 1.076 423 F CA -0.444 57.729 58.000 0.289 0.000 0.928 423 F CB 2.356 41.568 39.000 0.353 0.000 1.189 423 F HN 0.354 nan 8.300 nan 0.000 0.465 424 S N 0.662 116.619 115.700 0.429 0.000 2.521 424 S HA 0.413 4.886 4.470 0.006 0.000 0.295 424 S C -1.438 173.135 174.600 -0.044 0.000 1.098 424 S CA -0.708 57.599 58.200 0.177 0.000 0.999 424 S CB 1.762 65.018 63.200 0.093 0.000 1.034 424 S HN 0.783 nan 8.310 nan 0.000 0.483 425 c N 3.780 122.137 118.600 -0.405 0.000 2.251 425 c HA 0.675 5.248 4.570 0.006 0.000 0.323 425 c C 0.219 173.961 174.090 -0.579 0.000 1.241 425 c CA -0.346 55.425 56.329 -0.932 0.000 1.601 425 c CB -1.239 40.629 42.510 -1.070 0.000 2.251 425 c HN 0.831 nan 8.230 nan 0.000 0.488 426 S N 4.300 119.685 115.700 -0.524 0.000 2.480 426 S HA 0.652 5.126 4.470 0.006 0.000 0.286 426 S C -0.463 173.859 174.600 -0.463 0.000 1.180 426 S CA -0.505 57.422 58.200 -0.455 0.000 1.075 426 S CB 1.375 64.470 63.200 -0.175 0.000 0.996 426 S HN 0.699 nan 8.310 nan 0.000 0.487 427 V N 4.657 124.249 119.914 -0.536 0.000 2.588 427 V HA 0.492 4.616 4.120 0.006 0.000 0.304 427 V C -0.500 175.412 176.094 -0.303 0.000 1.042 427 V CA -0.585 61.481 62.300 -0.389 0.000 0.877 427 V CB 1.652 33.246 31.823 -0.382 0.000 0.996 427 V HN 0.861 nan 8.190 nan 0.000 0.425 428 M N 4.790 124.297 119.600 -0.156 0.000 2.190 428 M HA 0.613 5.097 4.480 0.006 0.000 0.312 428 M C -1.014 175.265 176.300 -0.036 0.000 0.990 428 M CA -0.386 54.897 55.300 -0.029 0.000 0.927 428 M CB 1.738 34.360 32.600 0.037 0.000 1.571 428 M HN 0.869 nan 8.290 nan 0.000 0.427 429 H N 0.407 119.411 119.070 -0.109 0.000 3.046 429 H HA 0.167 4.727 4.556 0.006 0.000 0.361 429 H C 0.278 175.542 175.328 -0.107 0.000 1.235 429 H CA -0.439 55.527 56.048 -0.135 0.000 1.146 429 H CB 1.799 31.460 29.762 -0.167 0.000 1.859 429 H HN 0.798 nan 8.280 nan 0.000 0.548 430 E N 2.293 122.072 120.200 -0.702 0.000 2.204 430 E HA -0.091 4.263 4.350 0.006 0.000 0.195 430 E C 0.840 177.477 176.600 0.062 0.000 0.990 430 E CA 1.184 57.315 56.400 -0.449 0.000 0.821 430 E CB 0.018 29.474 29.700 -0.407 0.000 0.750 430 E HN 0.461 nan 8.360 nan 0.000 0.477 431 A N 1.081 124.085 122.820 0.307 0.000 2.302 431 A HA 0.272 4.595 4.320 0.006 0.000 0.219 431 A C 0.611 178.358 177.584 0.273 0.000 1.243 431 A CA -0.266 51.969 52.037 0.330 0.000 0.856 431 A CB -0.152 19.063 19.000 0.357 0.000 0.893 431 A HN 0.192 nan 8.150 nan 0.000 0.491 432 L N 0.058 121.448 121.223 0.279 0.000 2.325 432 L HA 0.282 4.626 4.340 0.006 0.000 0.279 432 L C 0.428 177.427 176.870 0.215 0.000 1.054 432 L CA -1.070 53.889 54.840 0.199 0.000 0.804 432 L CB 0.906 43.052 42.059 0.145 0.000 1.200 432 L HN 0.415 nan 8.230 nan 0.000 0.436 433 H N 3.152 122.269 119.070 0.079 0.000 3.070 433 H HA -0.025 4.535 4.556 0.006 0.000 0.313 433 H C 0.521 175.867 175.328 0.031 0.000 0.997 433 H CA 0.819 56.892 56.048 0.041 0.000 1.438 433 H CB 0.048 29.826 29.762 0.026 0.000 1.455 433 H HN 0.639 nan 8.280 nan 0.000 0.575 434 N N 2.884 121.304 118.700 -0.466 0.000 2.753 434 N HA -0.276 4.468 4.740 0.006 0.000 0.251 434 N C -0.695 174.741 175.510 -0.124 0.000 1.097 434 N CA 0.814 53.629 53.050 -0.392 0.000 0.786 434 N CB -1.422 36.878 38.487 -0.312 0.000 1.137 434 N HN 0.950 nan 8.380 nan 0.000 0.566 435 H N -3.009 116.064 119.070 0.004 0.000 2.776 435 H HA -0.251 4.309 4.556 0.006 0.000 0.300 435 H C -0.706 174.698 175.328 0.127 0.000 1.161 435 H CA 1.261 57.338 56.048 0.047 0.000 1.147 435 H CB -1.245 28.529 29.762 0.019 0.000 1.366 435 H HN 0.558 nan 8.280 nan 0.000 0.397 436 Y N -0.484 119.849 120.300 0.054 0.000 2.474 436 Y HA 0.426 4.980 4.550 0.006 0.000 0.326 436 Y C -1.266 174.626 175.900 -0.013 0.000 1.160 436 Y CA -0.316 57.785 58.100 0.002 0.000 1.056 436 Y CB 2.114 40.564 38.460 -0.017 0.000 1.330 436 Y HN 0.117 nan 8.280 nan 0.000 0.447 437 T N 5.320 119.506 114.554 -0.615 0.000 2.956 437 T HA 0.405 4.759 4.350 0.006 0.000 0.312 437 T C -2.022 172.261 174.700 -0.695 0.000 1.151 437 T CA -0.476 61.367 62.100 -0.428 0.000 1.024 437 T CB 1.690 70.419 68.868 -0.231 0.000 1.140 437 T HN 0.787 nan 8.240 nan 0.000 0.473 438 Q N 2.464 122.036 119.800 -0.381 0.000 2.365 438 Q HA 0.695 5.038 4.340 0.006 0.000 0.269 438 Q C -1.580 174.321 176.000 -0.165 0.000 1.061 438 Q CA -0.960 54.669 55.803 -0.291 0.000 0.816 438 Q CB 1.400 30.099 28.738 -0.065 0.000 1.325 438 Q HN 0.389 nan 8.270 nan 0.000 0.446 439 K N 1.785 122.082 120.400 -0.172 0.000 2.471 439 K HA 0.593 4.917 4.320 0.006 0.000 0.252 439 K C -1.409 175.175 176.600 -0.027 0.000 0.938 439 K CA -0.118 56.112 56.287 -0.095 0.000 0.796 439 K CB 1.706 34.129 32.500 -0.127 0.000 1.161 439 K HN 0.704 nan 8.250 nan 0.000 0.425 440 S N 4.011 119.738 115.700 0.044 0.000 2.585 440 S HA 0.728 5.202 4.470 0.006 0.000 0.277 440 S C -0.569 174.145 174.600 0.191 0.000 1.241 440 S CA -0.634 57.636 58.200 0.117 0.000 1.041 440 S CB 0.391 63.647 63.200 0.093 0.000 0.987 440 S HN 0.540 nan 8.310 nan 0.000 0.512 441 L N 2.019 123.423 121.223 0.303 0.000 2.401 441 L HA 0.779 5.122 4.340 0.006 0.000 0.266 441 L C -0.483 176.677 176.870 0.483 0.000 0.991 441 L CA -0.461 54.630 54.840 0.417 0.000 0.818 441 L CB 2.239 44.617 42.059 0.531 0.000 1.321 441 L HN 0.954 nan 8.230 nan 0.000 0.413 442 S N 2.576 118.537 115.700 0.434 0.000 2.586 442 S HA 0.292 4.766 4.470 0.006 0.000 0.277 442 S C -1.283 173.227 174.600 -0.150 0.000 1.131 442 S CA -0.865 57.418 58.200 0.137 0.000 0.848 442 S CB 1.349 64.571 63.200 0.037 0.000 1.091 442 S HN 0.459 nan 8.310 nan 0.000 0.453 443 L N 2.553 123.312 121.223 -0.772 0.000 2.565 443 L HA 0.661 5.004 4.340 0.006 0.000 0.275 443 L C 0.281 177.008 176.870 -0.238 0.000 1.137 443 L CA 2.360 56.822 54.840 -0.630 0.000 0.915 443 L CB -0.678 40.800 42.059 -0.968 0.000 1.232 443 L HN 1.364 nan 8.230 nan 0.000 0.473 444 S N 0.000 115.649 115.700 -0.085 0.000 2.498 444 S HA 0.000 4.474 4.470 0.006 0.000 0.327 444 S CA 0.000 nan 58.200 nan 0.000 1.107 444 S CB 0.000 nan 63.200 nan 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517