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 3n50_1_B DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGMPHNNQEI ILKRAADIAE DATA SEQUENCE ALYS 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.540 177.584 -0.074 0.000 1.274 252 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 252 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 253 T N 0.304 114.814 114.554 -0.075 0.000 2.860 253 T HA 0.618 4.968 4.350 0.000 0.000 0.299 253 T C -2.517 172.075 174.700 -0.179 0.000 1.045 253 T CA -1.184 60.805 62.100 -0.185 0.000 1.071 253 T CB 0.355 69.164 68.868 -0.098 0.000 0.985 253 T HN 0.359 nan 8.240 nan 0.000 0.537 254 P HA 0.368 nan 4.420 nan 0.000 0.276 254 P C -0.321 176.987 177.300 0.013 0.000 1.230 254 P CA -0.696 62.362 63.100 -0.070 0.000 0.776 254 P CB 0.099 31.763 31.700 -0.059 0.000 0.888 255 C N 2.546 121.881 119.300 0.060 0.000 2.779 255 C HA 0.723 5.184 4.460 0.000 0.000 0.314 255 C C -0.326 174.766 174.990 0.171 0.000 1.231 255 C CA -1.172 57.897 59.018 0.085 0.000 1.652 255 C CB 0.503 28.256 27.740 0.021 0.000 2.198 255 C HN 0.442 nan 8.230 nan 0.000 0.483 256 I N 2.426 123.080 120.570 0.141 0.000 2.339 256 I HA 0.334 4.504 4.170 0.000 0.000 0.290 256 I C 0.761 176.931 176.117 0.087 0.000 0.994 256 I CA -0.094 61.299 61.300 0.155 0.000 1.191 256 I CB 1.570 39.623 38.000 0.088 0.000 1.343 256 I HN 0.847 nan 8.210 nan 0.000 0.458 257 K N 4.513 124.966 120.400 0.087 0.000 2.350 257 K HA 0.469 4.789 4.320 0.000 0.000 0.196 257 K C 0.215 176.842 176.600 0.044 0.000 1.084 257 K CA 0.172 56.487 56.287 0.047 0.000 0.967 257 K CB 0.968 33.484 32.500 0.027 0.000 0.950 257 K HN 0.676 nan 8.250 nan 0.000 0.512 258 A N 1.057 123.914 122.820 0.062 0.000 2.608 258 A HA 0.628 4.949 4.320 0.000 0.000 0.292 258 A C -1.659 175.964 177.584 0.064 0.000 1.066 258 A CA -0.733 51.333 52.037 0.049 0.000 0.676 258 A CB 1.136 20.157 19.000 0.036 0.000 1.277 258 A HN 0.087 nan 8.150 nan 0.000 0.413 259 I N 0.988 121.591 120.570 0.055 0.000 2.466 259 I HA 0.566 4.736 4.170 0.000 0.000 0.289 259 I C -0.094 176.065 176.117 0.070 0.000 1.026 259 I CA -0.459 60.889 61.300 0.081 0.000 1.078 259 I CB 2.169 40.237 38.000 0.114 0.000 1.249 259 I HN 0.472 nan 8.210 nan 0.000 0.429 260 S N 7.153 122.900 115.700 0.079 0.000 2.707 260 S HA 0.599 5.069 4.470 0.000 0.000 0.303 260 S C -2.610 172.034 174.600 0.074 0.000 1.132 260 S CA -1.300 56.931 58.200 0.052 0.000 1.046 260 S CB 1.459 64.679 63.200 0.034 0.000 1.004 260 S HN 0.235 nan 8.310 nan 0.000 0.483 261 P HA 0.242 nan 4.420 nan 0.000 0.274 261 P C -0.153 177.130 177.300 -0.028 0.000 1.256 261 P CA -0.460 62.632 63.100 -0.012 0.000 0.795 261 P CB 0.512 32.174 31.700 -0.062 0.000 1.038 262 S N -1.587 113.999 115.700 -0.190 0.000 2.552 262 S HA 0.267 4.738 4.470 0.000 0.000 0.246 262 S C 0.019 174.107 174.600 -0.853 0.000 1.019 262 S CA -0.267 57.735 58.200 -0.330 0.000 1.045 262 S CB -0.688 62.398 63.200 -0.190 0.000 0.784 262 S HN 0.601 nan 8.310 nan 0.000 0.453 263 E N -0.674 118.855 120.200 -1.117 0.000 2.451 263 E HA 0.529 4.880 4.350 0.000 0.000 0.295 263 E C -0.932 175.196 176.600 -0.787 0.000 0.966 263 E CA -0.585 55.157 56.400 -1.096 0.000 0.808 263 E CB 1.072 30.424 29.700 -0.580 0.000 1.242 263 E HN 0.388 nan 8.360 nan 0.000 0.412 264 G N 2.337 110.768 108.800 -0.616 0.000 2.682 264 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 264 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 264 G C -1.664 173.115 174.900 -0.202 0.000 1.425 264 G CA -0.933 44.015 45.100 -0.255 0.000 0.807 264 G HN 0.416 nan 8.290 nan 0.000 0.482 265 W N 0.087 121.436 121.300 0.081 0.000 2.237 265 W HA 0.354 5.015 4.660 0.000 0.000 0.335 265 W C 1.910 178.574 176.519 0.242 0.000 1.230 265 W CA 0.025 57.408 57.345 0.063 0.000 1.253 265 W CB 1.202 30.595 29.460 -0.112 0.000 1.129 265 W HN 0.651 nan 8.180 nan 0.000 0.590 266 T N -3.517 111.326 114.554 0.483 0.000 3.007 266 T HA -0.209 4.141 4.350 0.000 0.000 0.270 266 T C 1.513 176.313 174.700 0.168 0.000 1.107 266 T CA 1.535 63.818 62.100 0.305 0.000 1.118 266 T CB -0.710 68.228 68.868 0.117 0.000 0.889 266 T HN 0.599 nan 8.240 nan 0.000 0.506 267 T N -1.337 113.324 114.554 0.178 0.000 3.085 267 T HA 0.411 4.761 4.350 0.000 0.000 0.263 267 T C 1.498 176.297 174.700 0.164 0.000 1.127 267 T CA 0.311 62.481 62.100 0.117 0.000 1.103 267 T CB -0.943 67.976 68.868 0.085 0.000 0.921 267 T HN 1.034 nan 8.240 nan 0.000 0.510 268 G N 0.535 109.477 108.800 0.238 0.000 2.645 268 G HA2 0.255 4.216 3.960 0.000 0.000 0.239 268 G HA3 0.255 4.216 3.960 0.000 0.000 0.239 268 G C 0.760 175.762 174.900 0.169 0.000 1.331 268 G CA 0.190 45.393 45.100 0.172 0.000 0.890 268 G HN 1.660 nan 8.290 nan 0.000 0.572 269 G N -1.905 106.943 108.800 0.079 0.000 2.179 269 G HA2 0.234 4.194 3.960 0.000 0.000 0.260 269 G HA3 0.234 4.194 3.960 0.000 0.000 0.260 269 G C 0.978 175.937 174.900 0.097 0.000 0.977 269 G CA 1.344 46.496 45.100 0.086 0.000 0.641 269 G HN 2.590 nan 8.290 nan 0.000 0.533 270 A N 0.501 123.379 122.820 0.096 0.000 2.363 270 A HA 0.681 5.001 4.320 0.000 0.000 0.270 270 A C 0.726 178.338 177.584 0.046 0.000 1.121 270 A CA 0.884 52.981 52.037 0.100 0.000 0.800 270 A CB 0.418 19.484 19.000 0.110 0.000 1.052 270 A HN 0.703 nan 8.150 nan 0.000 0.493 271 T N 1.953 116.545 114.554 0.063 0.000 2.884 271 T HA 0.444 4.794 4.350 0.000 0.000 0.298 271 T C -0.109 174.633 174.700 0.068 0.000 0.998 271 T CA 0.095 62.227 62.100 0.053 0.000 1.124 271 T CB 0.541 69.442 68.868 0.054 0.000 0.931 271 T HN 0.450 nan 8.240 nan 0.000 0.531 272 V N 4.035 123.993 119.914 0.073 0.000 2.789 272 V HA 0.465 4.586 4.120 0.000 0.000 0.311 272 V C -0.707 175.442 176.094 0.092 0.000 1.073 272 V CA -0.910 61.458 62.300 0.113 0.000 0.921 272 V CB 2.173 34.100 31.823 0.173 0.000 1.009 272 V HN 0.669 nan 8.190 nan 0.000 0.426 273 I N 5.174 125.798 120.570 0.090 0.000 2.321 273 I HA 0.416 4.586 4.170 0.000 0.000 0.291 273 I C -0.218 175.949 176.117 0.084 0.000 0.998 273 I CA -0.288 61.059 61.300 0.077 0.000 1.227 273 I CB 1.342 39.385 38.000 0.072 0.000 1.368 273 I HN 0.294 nan 8.210 nan 0.000 0.466 274 I N 7.857 128.466 120.570 0.064 0.000 2.315 274 I HA 0.368 4.538 4.170 0.000 0.000 0.291 274 I C -0.026 176.227 176.117 0.226 0.000 1.006 274 I CA -0.339 61.004 61.300 0.072 0.000 1.265 274 I CB 0.833 38.783 38.000 -0.083 0.000 1.387 274 I HN 0.349 nan 8.210 nan 0.000 0.475 275 I N 5.338 126.052 120.570 0.240 0.000 2.406 275 I HA 0.696 4.866 4.170 0.000 0.000 0.290 275 I C 0.584 176.836 176.117 0.226 0.000 0.999 275 I CA -0.006 61.447 61.300 0.255 0.000 1.124 275 I CB 1.991 40.066 38.000 0.126 0.000 1.289 275 I HN 0.784 nan 8.210 nan 0.000 0.441 276 G N 4.646 113.474 108.800 0.046 0.000 2.635 276 G HA2 0.334 4.294 3.960 0.000 0.000 0.194 276 G HA3 0.334 4.294 3.960 0.000 0.000 0.194 276 G C -1.929 172.639 174.900 -0.553 0.000 1.198 276 G CA -0.282 44.701 45.100 -0.194 0.000 0.972 276 G HN 0.377 nan 8.290 nan 0.000 0.520 277 D N 0.328 120.306 120.400 -0.703 0.000 2.527 277 D HA 0.462 5.102 4.640 0.000 0.000 0.233 277 D C -0.183 175.681 176.300 -0.728 0.000 1.063 277 D CA -0.394 53.217 54.000 -0.647 0.000 0.880 277 D CB 1.644 42.300 40.800 -0.240 0.000 1.457 277 D HN 0.375 nan 8.370 nan 0.000 0.475 278 N N 0.257 118.609 118.700 -0.579 0.000 2.776 278 N HA -0.177 4.563 4.740 0.000 0.000 0.250 278 N C -0.548 174.983 175.510 0.035 0.000 1.112 278 N CA 0.504 53.417 53.050 -0.229 0.000 0.733 278 N CB -1.205 37.206 38.487 -0.126 0.000 1.097 278 N HN 0.236 nan 8.380 nan 0.000 0.558 279 F N 1.065 120.932 119.950 -0.138 0.000 2.406 279 F HA 0.558 5.086 4.527 0.000 0.000 0.327 279 F C 1.214 176.991 175.800 -0.039 0.000 1.153 279 F CA -0.613 57.274 58.000 -0.188 0.000 1.218 279 F CB 0.130 39.014 39.000 -0.194 0.000 1.215 279 F HN 0.059 nan 8.300 nan 0.000 0.570 280 F N -2.283 117.698 119.950 0.051 0.000 2.831 280 F HA 0.403 4.930 4.527 0.000 0.000 0.318 280 F C -0.856 174.916 175.800 -0.048 0.000 1.174 280 F CA -1.509 56.468 58.000 -0.039 0.000 0.918 280 F CB 0.553 39.480 39.000 -0.122 0.000 1.364 280 F HN 0.270 nan 8.300 nan 0.000 0.475 281 D N 0.213 120.734 120.400 0.202 0.000 2.382 281 D HA 0.382 5.023 4.640 0.000 0.000 0.245 281 D C 1.100 177.489 176.300 0.148 0.000 1.120 281 D CA 1.955 56.024 54.000 0.116 0.000 0.890 281 D CB 1.354 42.224 40.800 0.118 0.000 1.201 281 D HN 1.143 nan 8.370 nan 0.000 0.433 282 G N 2.334 111.213 108.800 0.131 0.000 2.179 282 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 282 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 282 G C 0.371 175.471 174.900 0.332 0.000 0.977 282 G CA 0.313 45.583 45.100 0.283 0.000 0.641 282 G HN 0.493 nan 8.290 nan 0.000 0.533 283 L N 0.499 121.707 121.223 -0.025 0.000 2.473 283 L HA 0.635 4.975 4.340 0.000 0.000 0.268 283 L C 0.511 177.390 176.870 0.015 0.000 1.215 283 L CA 0.377 55.123 54.840 -0.156 0.000 0.823 283 L CB 0.705 42.376 42.059 -0.645 0.000 1.099 283 L HN 0.425 nan 8.230 nan 0.000 0.483 284 Q N 1.361 121.154 119.800 -0.012 0.000 2.423 284 Q HA 0.647 4.988 4.340 0.000 0.000 0.278 284 Q C -1.609 174.322 176.000 -0.116 0.000 1.097 284 Q CA -0.929 54.822 55.803 -0.087 0.000 0.809 284 Q CB 2.608 31.235 28.738 -0.185 0.000 1.391 284 Q HN 0.443 nan 8.270 nan 0.000 0.428 285 V N 1.663 121.505 119.914 -0.119 0.000 2.555 285 V HA 0.438 4.558 4.120 0.000 0.000 0.302 285 V C -0.688 175.342 176.094 -0.107 0.000 1.038 285 V CA -0.730 61.485 62.300 -0.142 0.000 0.887 285 V CB 1.942 33.684 31.823 -0.136 0.000 0.991 285 V HN 0.519 nan 8.190 nan 0.000 0.434 286 V N 4.811 124.620 119.914 -0.175 0.000 2.347 286 V HA 0.439 4.559 4.120 0.000 0.000 0.280 286 V C -0.646 175.335 176.094 -0.188 0.000 1.021 286 V CA -0.414 61.824 62.300 -0.104 0.000 0.847 286 V CB 0.992 32.763 31.823 -0.086 0.000 0.990 286 V HN 0.667 nan 8.190 nan 0.000 0.444 287 F N 4.650 124.567 119.950 -0.056 0.000 2.351 287 F HA 0.615 5.142 4.527 0.000 0.000 0.362 287 F C 1.351 177.163 175.800 0.019 0.000 1.131 287 F CA 0.780 58.772 58.000 -0.014 0.000 1.187 287 F CB 0.725 39.716 39.000 -0.014 0.000 1.434 287 F HN 0.822 nan 8.300 nan 0.000 0.553 288 G N 2.418 111.284 108.800 0.110 0.000 3.879 288 G HA2 -0.414 3.546 3.960 0.000 0.000 0.318 288 G HA3 -0.414 3.546 3.960 0.000 0.000 0.318 288 G C 1.113 176.036 174.900 0.038 0.000 1.344 288 G CA 0.745 45.892 45.100 0.078 0.000 1.024 288 G HN 0.688 nan 8.290 nan 0.000 0.681 289 T N -1.089 113.490 114.554 0.041 0.000 3.004 289 T HA 0.571 4.921 4.350 0.000 0.000 0.266 289 T C 1.042 175.745 174.700 0.005 0.000 0.986 289 T CA 0.707 62.814 62.100 0.011 0.000 0.902 289 T CB 0.144 69.016 68.868 0.007 0.000 1.118 289 T HN 0.569 nan 8.240 nan 0.000 0.522 290 M N 2.316 121.939 119.600 0.038 0.000 2.105 290 M HA 0.448 4.928 4.480 0.000 0.000 0.350 290 M C -0.945 175.367 176.300 0.019 0.000 1.308 290 M CA -0.557 54.757 55.300 0.023 0.000 1.108 290 M CB 0.813 33.436 32.600 0.038 0.000 1.622 290 M HN 0.009 nan 8.290 nan 0.000 0.468 291 L N 4.666 125.846 121.223 -0.073 0.000 2.349 291 L HA 0.536 4.876 4.340 0.000 0.000 0.275 291 L C -0.030 176.723 176.870 -0.195 0.000 1.115 291 L CA -0.192 54.554 54.840 -0.156 0.000 0.820 291 L CB 1.302 43.194 42.059 -0.279 0.000 1.135 291 L HN 0.590 nan 8.230 nan 0.000 0.445 292 V N -1.201 118.613 119.914 -0.167 0.000 3.040 292 V HA 0.578 4.698 4.120 0.000 0.000 0.312 292 V C -0.694 175.292 176.094 -0.179 0.000 1.115 292 V CA -1.068 61.151 62.300 -0.135 0.000 0.998 292 V CB 1.844 33.683 31.823 0.027 0.000 1.042 292 V HN 0.604 nan 8.190 nan 0.000 0.433 293 W N 1.195 122.509 121.300 0.024 0.000 2.213 293 W HA 0.734 5.394 4.660 0.000 0.000 0.356 293 W C 0.407 176.922 176.519 -0.006 0.000 1.273 293 W CA 0.227 57.578 57.345 0.011 0.000 1.391 293 W CB 1.808 31.277 29.460 0.015 0.000 1.187 293 W HN 0.960 nan 8.180 nan 0.000 0.649 294 S N -0.336 115.499 115.700 0.226 0.000 2.540 294 S HA 0.408 4.879 4.470 0.000 0.000 0.275 294 S C -1.127 173.508 174.600 0.058 0.000 1.123 294 S CA -0.997 57.251 58.200 0.080 0.000 0.907 294 S CB 2.448 65.625 63.200 -0.038 0.000 1.081 294 S HN 0.399 nan 8.310 nan 0.000 0.476 295 E N 1.019 121.242 120.200 0.037 0.000 2.259 295 E HA 0.327 4.677 4.350 0.000 0.000 0.281 295 E C -0.915 175.694 176.600 0.014 0.000 1.027 295 E CA -0.695 55.722 56.400 0.028 0.000 0.838 295 E CB 1.081 30.799 29.700 0.031 0.000 1.066 295 E HN 0.530 nan 8.360 nan 0.000 0.401 296 L N 5.476 126.710 121.223 0.019 0.000 2.295 296 L HA 0.216 4.556 4.340 0.000 0.000 0.288 296 L C 0.079 176.979 176.870 0.049 0.000 1.079 296 L CA 0.610 55.468 54.840 0.030 0.000 0.830 296 L CB 0.134 42.214 42.059 0.035 0.000 1.200 296 L HN 0.697 nan 8.230 nan 0.000 0.438 297 I N 2.268 122.878 120.570 0.065 0.000 2.260 297 I HA 0.026 4.196 4.170 0.000 0.000 0.237 297 I C 0.865 177.027 176.117 0.076 0.000 1.075 297 I CA 1.174 62.514 61.300 0.067 0.000 1.376 297 I CB -0.222 37.822 38.000 0.073 0.000 1.107 297 I HN 0.762 nan 8.210 nan 0.000 0.420 298 T N -3.594 111.022 114.554 0.103 0.000 2.816 298 T HA 0.343 4.693 4.350 0.000 0.000 0.299 298 T C -2.488 172.273 174.700 0.101 0.000 1.230 298 T CA -1.605 60.554 62.100 0.100 0.000 1.007 298 T CB 1.467 70.402 68.868 0.113 0.000 1.289 298 T HN -0.279 nan 8.240 nan 0.000 0.508 299 P HA -0.002 nan 4.420 nan 0.000 0.231 299 P C 0.585 177.580 177.300 -0.509 0.000 1.154 299 P CA 1.023 64.030 63.100 -0.155 0.000 0.762 299 P CB -0.174 31.399 31.700 -0.212 0.000 0.790 300 H N -3.049 115.957 119.070 -0.107 0.000 3.233 300 H HA 0.556 5.113 4.556 0.000 0.000 0.263 300 H C 0.266 175.588 175.328 -0.011 0.000 1.168 300 H CA -0.083 55.814 56.048 -0.252 0.000 1.159 300 H CB 1.149 30.812 29.762 -0.164 0.000 1.593 300 H HN -0.007 nan 8.280 nan 0.000 0.580 301 A N 1.391 124.393 122.820 0.304 0.000 2.427 301 A HA 0.633 4.953 4.320 0.000 0.000 0.298 301 A C -1.035 176.720 177.584 0.284 0.000 1.036 301 A CA -0.429 51.801 52.037 0.322 0.000 0.701 301 A CB 1.761 20.866 19.000 0.176 0.000 1.250 301 A HN 0.161 nan 8.150 nan 0.000 0.412 302 I N 1.098 121.766 120.570 0.163 0.000 2.730 302 I HA 0.542 4.712 4.170 0.000 0.000 0.298 302 I C -0.163 175.948 176.117 -0.009 0.000 1.089 302 I CA -0.688 60.597 61.300 -0.025 0.000 1.041 302 I CB 2.340 40.123 38.000 -0.362 0.000 1.235 302 I HN 0.803 nan 8.210 nan 0.000 0.423 303 R N 5.588 126.087 120.500 -0.002 0.000 2.437 303 R HA 0.761 5.102 4.340 0.000 0.000 0.310 303 R C -1.474 174.843 176.300 0.028 0.000 0.955 303 R CA -0.467 55.648 56.100 0.024 0.000 0.851 303 R CB 1.718 32.039 30.300 0.036 0.000 1.161 303 R HN 0.482 nan 8.270 nan 0.000 0.446 304 V N 0.262 120.203 119.914 0.046 0.000 3.141 304 V HA 0.568 4.688 4.120 0.000 0.000 0.312 304 V C -1.250 174.866 176.094 0.037 0.000 1.157 304 V CA -1.047 61.290 62.300 0.063 0.000 1.041 304 V CB 2.345 34.241 31.823 0.120 0.000 1.071 304 V HN 0.672 nan 8.190 nan 0.000 0.441 305 Q N 1.788 121.592 119.800 0.007 0.000 2.322 305 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 305 Q C -0.207 175.673 176.000 -0.200 0.000 0.985 305 Q CA -0.293 55.481 55.803 -0.048 0.000 0.849 305 Q CB 1.856 30.591 28.738 -0.005 0.000 1.274 305 Q HN 1.084 nan 8.270 nan 0.000 0.449 306 T N 0.790 115.153 114.554 -0.319 0.000 2.867 306 T HA 0.204 4.554 4.350 0.000 0.000 0.297 306 T C -2.116 172.361 174.700 -0.372 0.000 0.989 306 T CA -1.056 60.647 62.100 -0.661 0.000 1.159 306 T CB 0.163 68.648 68.868 -0.639 0.000 0.928 306 T HN 0.272 nan 8.240 nan 0.000 0.538 307 P HA 0.344 nan 4.420 nan 0.000 0.274 307 P C -2.763 174.481 177.300 -0.093 0.000 1.231 307 P CA -1.995 60.992 63.100 -0.189 0.000 0.790 307 P CB -0.250 31.343 31.700 -0.177 0.000 0.951 308 P HA 0.336 nan 4.420 nan 0.000 0.275 308 P C -0.342 176.853 177.300 -0.174 0.000 1.228 308 P CA 0.030 63.098 63.100 -0.053 0.000 0.786 308 P CB 0.553 32.243 31.700 -0.017 0.000 0.927 309 R N 1.702 122.011 120.500 -0.320 0.000 2.575 309 R HA 0.226 4.566 4.340 0.000 0.000 0.293 309 R C 1.430 177.599 176.300 -0.219 0.000 0.983 309 R CA -0.493 55.361 56.100 -0.410 0.000 0.887 309 R CB 0.688 30.379 30.300 -1.015 0.000 1.184 309 R HN 0.648 nan 8.270 nan 0.000 0.445 310 H N 5.019 123.990 119.070 -0.165 0.000 2.547 310 H HA 0.099 4.656 4.556 0.000 0.000 0.272 310 H C 0.161 175.446 175.328 -0.073 0.000 0.989 310 H CA 0.372 56.362 56.048 -0.096 0.000 1.214 310 H CB 0.031 29.753 29.762 -0.067 0.000 1.389 310 H HN 0.419 nan 8.280 nan 0.000 0.577 311 I N -0.338 119.928 120.570 -0.506 0.000 2.499 311 I HA 0.489 4.660 4.170 0.000 0.000 0.288 311 I C -3.128 172.883 176.117 -0.175 0.000 1.048 311 I CA -2.770 58.327 61.300 -0.339 0.000 1.062 311 I CB 2.376 40.114 38.000 -0.436 0.000 1.238 311 I HN -0.273 nan 8.210 nan 0.000 0.426 312 P HA 0.542 nan 4.420 nan 0.000 0.275 312 P C 0.184 177.521 177.300 0.061 0.000 1.227 312 P CA 0.220 63.355 63.100 0.058 0.000 0.781 312 P CB 1.207 32.948 31.700 0.068 0.000 0.906 313 G N 0.051 108.931 108.800 0.133 0.000 2.356 313 G HA2 0.192 4.152 3.960 0.000 0.000 0.288 313 G HA3 0.192 4.152 3.960 0.000 0.000 0.288 313 G C -1.436 173.556 174.900 0.153 0.000 1.302 313 G CA -0.767 44.393 45.100 0.101 0.000 0.887 313 G HN 0.374 nan 8.290 nan 0.000 0.521 314 V N 0.280 120.256 119.914 0.104 0.000 2.649 314 V HA 0.585 4.705 4.120 0.000 0.000 0.292 314 V C 0.942 177.131 176.094 0.158 0.000 1.055 314 V CA 0.159 62.527 62.300 0.114 0.000 1.023 314 V CB 0.883 32.741 31.823 0.060 0.000 0.992 314 V HN 1.681 nan 8.190 nan 0.000 0.480 315 V N 1.476 121.520 119.914 0.216 0.000 2.823 315 V HA 0.656 4.776 4.120 0.000 0.000 0.312 315 V C -0.453 175.723 176.094 0.137 0.000 1.072 315 V CA -0.819 61.602 62.300 0.203 0.000 0.937 315 V CB 1.994 34.015 31.823 0.330 0.000 1.013 315 V HN 0.872 nan 8.190 nan 0.000 0.430 316 E N 2.324 122.570 120.200 0.075 0.000 2.313 316 E HA 0.524 4.874 4.350 0.000 0.000 0.276 316 E C -0.997 175.584 176.600 -0.032 0.000 1.031 316 E CA -0.548 55.867 56.400 0.025 0.000 0.857 316 E CB 2.079 31.787 29.700 0.014 0.000 1.040 316 E HN 0.654 nan 8.360 nan 0.000 0.408 317 V N 3.309 123.170 119.914 -0.088 0.000 2.427 317 V HA 0.335 4.455 4.120 0.000 0.000 0.286 317 V C 0.351 176.349 176.094 -0.160 0.000 1.034 317 V CA -0.383 61.774 62.300 -0.237 0.000 0.893 317 V CB 1.359 32.961 31.823 -0.368 0.000 0.982 317 V HN 0.865 nan 8.190 nan 0.000 0.452 318 T N 2.797 117.250 114.554 -0.169 0.000 2.831 318 T HA 0.814 5.164 4.350 0.000 0.000 0.287 318 T C -0.826 173.823 174.700 -0.084 0.000 1.070 318 T CA -0.902 61.151 62.100 -0.080 0.000 1.010 318 T CB 1.661 70.508 68.868 -0.036 0.000 1.264 318 T HN 0.300 nan 8.240 nan 0.000 0.532 319 L N 0.810 122.044 121.223 0.018 0.000 2.333 319 L HA 0.822 5.162 4.340 0.000 0.000 0.269 319 L C -0.208 176.752 176.870 0.150 0.000 1.010 319 L CA -1.010 53.865 54.840 0.059 0.000 0.818 319 L CB 2.087 44.208 42.059 0.103 0.000 1.306 319 L HN 0.850 nan 8.230 nan 0.000 0.430 320 S N 0.773 116.550 115.700 0.130 0.000 2.548 320 S HA 0.588 5.059 4.470 0.000 0.000 0.276 320 S C -1.888 172.879 174.600 0.277 0.000 1.129 320 S CA -0.406 57.852 58.200 0.097 0.000 0.931 320 S CB 1.337 64.514 63.200 -0.038 0.000 1.068 320 S HN 0.435 nan 8.310 nan 0.000 0.480 321 Y N 4.317 124.736 120.300 0.197 0.000 2.338 321 Y HA 0.472 5.022 4.550 0.000 0.000 0.333 321 Y C -0.031 175.959 175.900 0.151 0.000 0.968 321 Y CA -0.944 57.318 58.100 0.270 0.000 1.123 321 Y CB 0.913 39.718 38.460 0.575 0.000 1.165 321 Y HN 0.820 nan 8.280 nan 0.000 0.452 322 K N 4.351 124.509 120.400 -0.402 0.000 3.257 322 K HA -0.240 4.081 4.320 0.000 0.000 0.270 322 K C 0.428 176.923 176.600 -0.175 0.000 0.984 322 K CA 1.278 57.347 56.287 -0.363 0.000 0.739 322 K CB -1.955 30.223 32.500 -0.536 0.000 1.351 322 K HN 0.964 nan 8.250 nan 0.000 0.463 323 S N -2.829 112.798 115.700 -0.123 0.000 2.929 323 S HA -0.267 4.203 4.470 0.000 0.000 0.271 323 S C 0.379 174.901 174.600 -0.130 0.000 1.295 323 S CA 1.884 60.019 58.200 -0.108 0.000 1.277 323 S CB -0.843 62.304 63.200 -0.088 0.000 1.557 323 S HN 0.682 nan 8.310 nan 0.000 0.666 324 K N 1.656 121.958 120.400 -0.164 0.000 2.156 324 K HA 0.458 4.779 4.320 0.000 0.000 0.271 324 K C -0.287 176.034 176.600 -0.466 0.000 0.995 324 K CA -0.540 55.584 56.287 -0.272 0.000 0.890 324 K CB 0.921 33.261 32.500 -0.267 0.000 1.073 324 K HN 0.297 nan 8.250 nan 0.000 0.454 325 Q N 3.881 123.412 119.800 -0.449 0.000 2.271 325 Q HA 0.310 4.650 4.340 0.000 0.000 0.258 325 Q C -1.456 174.236 176.000 -0.512 0.000 0.936 325 Q CA -0.714 54.856 55.803 -0.388 0.000 0.909 325 Q CB 0.712 29.344 28.738 -0.178 0.000 1.253 325 Q HN 0.506 nan 8.270 nan 0.000 0.440 326 F N 0.838 120.808 119.950 0.033 0.000 2.556 326 F HA 0.392 4.919 4.527 0.000 0.000 0.327 326 F C 0.541 176.351 175.800 0.018 0.000 1.059 326 F CA -0.791 57.233 58.000 0.040 0.000 0.953 326 F CB 1.548 40.589 39.000 0.067 0.000 1.227 326 F HN 0.787 nan 8.300 nan 0.000 0.478 327 C N 0.670 120.107 119.300 0.229 0.000 4.534 327 C HA -0.184 4.276 4.460 0.000 0.000 0.275 327 C C 2.137 177.168 174.990 0.068 0.000 1.291 327 C CA -0.133 58.961 59.018 0.127 0.000 1.876 327 C CB -2.305 25.502 27.740 0.110 0.000 1.339 327 C HN 0.998 nan 8.230 nan 0.000 0.746 328 K N 0.932 121.365 120.400 0.056 0.000 2.283 328 K HA -0.045 4.275 4.320 0.000 0.000 0.202 328 K C 1.888 178.503 176.600 0.025 0.000 1.048 328 K CA 1.590 57.892 56.287 0.025 0.000 0.948 328 K CB -0.209 32.296 32.500 0.009 0.000 0.742 328 K HN 0.767 nan 8.250 nan 0.000 0.458 329 G N -0.658 108.164 108.800 0.036 0.000 2.887 329 G HA2 0.142 4.102 3.960 0.000 0.000 0.211 329 G HA3 0.142 4.102 3.960 0.000 0.000 0.211 329 G C 0.313 175.230 174.900 0.029 0.000 1.152 329 G CA 0.335 45.453 45.100 0.030 0.000 0.769 329 G HN 0.223 nan 8.290 nan 0.000 0.541 330 A N 0.854 123.695 122.820 0.034 0.000 3.370 330 A HA 0.673 4.993 4.320 0.000 0.000 0.295 330 A C -2.841 174.760 177.584 0.028 0.000 1.030 330 A CA -0.875 51.180 52.037 0.030 0.000 0.883 330 A CB 0.956 19.976 19.000 0.034 0.000 1.191 330 A HN 0.106 nan 8.150 nan 0.000 0.507 331 P HA 0.438 nan 4.420 nan 0.000 0.277 331 P C 0.780 178.082 177.300 0.003 0.000 1.240 331 P CA 0.137 63.240 63.100 0.006 0.000 0.798 331 P CB 1.070 32.771 31.700 0.001 0.000 0.979 332 G N 1.532 110.325 108.800 -0.013 0.000 2.621 332 G HA2 0.472 4.432 3.960 0.000 0.000 0.271 332 G HA3 0.472 4.432 3.960 0.000 0.000 0.271 332 G C -0.711 174.190 174.900 0.002 0.000 1.236 332 G CA -0.654 44.442 45.100 -0.007 0.000 0.958 332 G HN 0.407 nan 8.290 nan 0.000 0.512 333 R N -0.838 119.676 120.500 0.023 0.000 2.538 333 R HA 0.369 4.709 4.340 0.000 0.000 0.292 333 R C -1.818 174.536 176.300 0.089 0.000 1.008 333 R CA -0.545 55.584 56.100 0.048 0.000 0.896 333 R CB 2.261 32.573 30.300 0.021 0.000 1.187 333 R HN 0.451 nan 8.270 nan 0.000 0.440 334 F N 2.436 122.373 119.950 -0.022 0.000 2.508 334 F HA 0.561 5.088 4.527 0.000 0.000 0.325 334 F C -0.890 174.885 175.800 -0.042 0.000 1.090 334 F CA -0.835 57.147 58.000 -0.030 0.000 0.945 334 F CB 1.657 40.686 39.000 0.047 0.000 1.156 334 F HN 0.115 nan 8.300 nan 0.000 0.463 335 V N 5.691 125.277 119.914 -0.547 0.000 2.495 335 V HA 0.311 4.431 4.120 0.000 0.000 0.298 335 V C -1.138 174.777 176.094 -0.299 0.000 1.031 335 V CA -0.731 61.415 62.300 -0.256 0.000 0.871 335 V CB 1.484 33.160 31.823 -0.246 0.000 0.988 335 V HN 0.615 nan 8.190 nan 0.000 0.432 336 Y N 2.407 122.752 120.300 0.075 0.000 2.320 336 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 336 Y C 0.850 176.775 175.900 0.043 0.000 1.055 336 Y CA -0.179 57.988 58.100 0.112 0.000 1.143 336 Y CB 1.901 40.451 38.460 0.150 0.000 1.193 336 Y HN 0.624 nan 8.280 nan 0.000 0.477 337 T N 1.752 116.431 114.554 0.208 0.000 2.924 337 T HA 0.714 5.065 4.350 0.000 0.000 0.291 337 T C -0.454 174.456 174.700 0.350 0.000 1.045 337 T CA -0.964 61.257 62.100 0.202 0.000 1.015 337 T CB 1.525 70.454 68.868 0.101 0.000 1.103 337 T HN 0.711 nan 8.240 nan 0.000 0.496 338 A N 1.848 124.824 122.820 0.259 0.000 2.409 338 A HA 0.559 4.879 4.320 0.000 0.000 0.262 338 A C -0.126 177.549 177.584 0.152 0.000 1.113 338 A CA -0.461 51.681 52.037 0.176 0.000 0.790 338 A CB -0.169 18.882 19.000 0.085 0.000 1.046 338 A HN 0.713 nan 8.150 nan 0.000 0.496 339 L N 2.982 124.126 121.223 -0.131 0.000 2.360 339 L HA 0.301 4.641 4.340 0.000 0.000 0.276 339 L C 0.430 177.089 176.870 -0.351 0.000 1.121 339 L CA 0.613 55.033 54.840 -0.700 0.000 0.845 339 L CB 0.136 41.559 42.059 -1.060 0.000 1.143 339 L HN 0.902 nan 8.230 nan 0.000 0.452 340 N N 1.692 120.217 118.700 -0.291 0.000 3.039 340 N HA 0.182 4.922 4.740 0.000 0.000 0.231 340 N C -0.785 174.719 175.510 -0.011 0.000 1.053 340 N CA -0.385 52.624 53.050 -0.069 0.000 1.191 340 N CB 0.196 38.670 38.487 -0.022 0.000 1.597 340 N HN 0.545 nan 8.380 nan 0.000 0.585 341 E N 2.134 122.303 120.200 -0.053 0.000 2.259 341 E HA 0.304 4.654 4.350 0.000 0.000 0.281 341 E C -2.299 174.274 176.600 -0.045 0.000 1.027 341 E CA -1.712 54.660 56.400 -0.046 0.000 0.838 341 E CB 0.745 30.434 29.700 -0.017 0.000 1.066 341 E HN 0.161 nan 8.360 nan 0.000 0.401 342 P HA 0.008 nan 4.420 nan 0.000 0.269 342 P C -0.196 177.153 177.300 0.082 0.000 1.217 342 P CA 0.104 63.239 63.100 0.059 0.000 0.783 342 P CB 0.508 32.143 31.700 -0.108 0.000 0.898 343 T N -2.333 112.331 114.554 0.184 0.000 2.883 343 T HA 0.447 4.797 4.350 0.000 0.000 0.296 343 T C 1.048 175.878 174.700 0.217 0.000 1.117 343 T CA -0.783 61.432 62.100 0.192 0.000 1.006 343 T CB 0.687 69.704 68.868 0.248 0.000 1.191 343 T HN 0.131 nan 8.240 nan 0.000 0.508 344 I N 0.587 121.275 120.570 0.196 0.000 2.286 344 I HA -0.134 4.036 4.170 0.000 0.000 0.248 344 I C 2.071 178.407 176.117 0.365 0.000 1.115 344 I CA 1.365 62.808 61.300 0.238 0.000 1.392 344 I CB -0.196 37.942 38.000 0.229 0.000 1.065 344 I HN 0.727 nan 8.210 nan 0.000 0.418 345 D N -0.108 120.483 120.400 0.318 0.000 2.144 345 D HA -0.210 4.431 4.640 0.000 0.000 0.200 345 D C 1.931 178.452 176.300 0.369 0.000 0.978 345 D CA 1.286 55.481 54.000 0.324 0.000 0.833 345 D CB -0.110 40.837 40.800 0.245 0.000 0.961 345 D HN 0.331 nan 8.370 nan 0.000 0.470 346 Y N 1.707 122.155 120.300 0.247 0.000 2.163 346 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 346 Y C 2.376 178.371 175.900 0.159 0.000 1.136 346 Y CA 1.770 60.002 58.100 0.221 0.000 1.147 346 Y CB -0.649 37.920 38.460 0.183 0.000 0.987 346 Y HN -0.073 nan 8.280 nan 0.000 0.509 347 G N -0.618 108.213 108.800 0.052 0.000 2.469 347 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 347 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 347 G C 1.529 176.305 174.900 -0.207 0.000 1.136 347 G CA 1.147 46.165 45.100 -0.137 0.000 0.759 347 G HN 0.427 nan 8.290 nan 0.000 0.562 348 F N 0.344 120.270 119.950 -0.040 0.000 2.098 348 F HA 0.024 4.551 4.527 0.000 0.000 0.294 348 F C 2.903 178.670 175.800 -0.053 0.000 1.107 348 F CA 1.527 59.509 58.000 -0.030 0.000 1.234 348 F CB -0.551 38.455 39.000 0.009 0.000 1.002 348 F HN 0.167 nan 8.300 nan 0.000 0.472 349 Q N 0.659 120.547 119.800 0.147 0.000 2.133 349 Q HA -0.319 4.021 4.340 0.000 0.000 0.208 349 Q C 2.355 178.324 176.000 -0.051 0.000 0.991 349 Q CA 2.130 57.969 55.803 0.061 0.000 0.867 349 Q CB -0.188 28.608 28.738 0.097 0.000 0.911 349 Q HN 0.295 nan 8.270 nan 0.000 0.417 350 R N 0.116 120.482 120.500 -0.223 0.000 2.070 350 R HA -0.089 4.251 4.340 0.000 0.000 0.233 350 R C 2.420 178.644 176.300 -0.126 0.000 1.137 350 R CA 1.515 57.455 56.100 -0.267 0.000 0.945 350 R CB -0.428 29.585 30.300 -0.479 0.000 0.845 350 R HN 0.365 nan 8.270 nan 0.000 0.430 351 L N 0.323 121.481 121.223 -0.108 0.000 2.131 351 L HA -0.197 4.143 4.340 0.000 0.000 0.210 351 L C 2.584 179.451 176.870 -0.004 0.000 1.092 351 L CA 1.411 56.212 54.840 -0.064 0.000 0.759 351 L CB -0.403 41.597 42.059 -0.097 0.000 0.903 351 L HN 0.364 nan 8.230 nan 0.000 0.435 352 Q N 0.464 120.282 119.800 0.030 0.000 2.124 352 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 352 Q C 2.153 178.167 176.000 0.024 0.000 0.977 352 Q CA 1.736 57.566 55.803 0.046 0.000 0.850 352 Q CB -0.008 28.768 28.738 0.063 0.000 0.901 352 Q HN 0.261 nan 8.270 nan 0.000 0.429 353 K N -0.784 119.620 120.400 0.006 0.000 2.007 353 K HA -0.090 4.230 4.320 0.000 0.000 0.206 353 K C 1.807 178.408 176.600 0.000 0.000 1.047 353 K CA 1.522 57.812 56.287 0.004 0.000 0.937 353 K CB 0.003 32.501 32.500 -0.003 0.000 0.718 353 K HN 0.290 nan 8.250 nan 0.000 0.438 354 V N -0.747 119.160 119.914 -0.011 0.000 3.052 354 V HA 0.133 4.253 4.120 0.000 0.000 0.254 354 V C 0.926 177.017 176.094 -0.005 0.000 1.100 354 V CA 0.030 62.323 62.300 -0.012 0.000 1.112 354 V CB -0.238 31.571 31.823 -0.023 0.000 0.738 354 V HN 0.038 nan 8.190 nan 0.000 0.469 355 I N 2.697 123.268 120.570 0.002 0.000 2.556 355 I HA 0.382 4.552 4.170 0.000 0.000 0.284 355 I C -2.019 174.113 176.117 0.026 0.000 1.114 355 I CA -1.850 59.459 61.300 0.015 0.000 1.418 355 I CB 0.777 38.792 38.000 0.024 0.000 1.394 355 I HN 0.226 nan 8.210 nan 0.000 0.552 356 P HA 0.303 nan 4.420 nan 0.000 0.275 356 P C -1.314 176.024 177.300 0.064 0.000 1.227 356 P CA -0.434 62.676 63.100 0.018 0.000 0.781 356 P CB 0.494 32.184 31.700 -0.017 0.000 0.906 357 R N 1.909 122.437 120.500 0.046 0.000 2.265 357 R HA 0.364 4.704 4.340 0.000 0.000 0.328 357 R C -0.177 176.177 176.300 0.090 0.000 0.969 357 R CA -0.735 55.425 56.100 0.100 0.000 0.832 357 R CB 0.303 30.638 30.300 0.059 0.000 1.139 357 R HN 0.570 nan 8.270 nan 0.000 0.457 358 H N 2.446 121.517 119.070 0.001 0.000 2.871 358 H HA 0.070 4.626 4.556 0.000 0.000 0.355 358 H C -1.993 173.336 175.328 0.001 0.000 1.092 358 H CA -1.365 54.683 56.048 0.001 0.000 1.420 358 H CB -0.058 29.705 29.762 0.001 0.000 1.400 358 H HN 0.322 nan 8.280 nan 0.000 0.604 359 P HA 0.073 nan 4.420 nan 0.000 0.265 359 P C 0.670 178.004 177.300 0.057 0.000 1.193 359 P CA 1.078 64.210 63.100 0.053 0.000 0.765 359 P CB 0.595 32.315 31.700 0.033 0.000 0.823 360 G N 1.353 110.176 108.800 0.038 0.000 2.132 360 G HA2 -0.168 3.792 3.960 0.000 0.000 0.228 360 G HA3 -0.168 3.792 3.960 0.000 0.000 0.228 360 G C -0.155 174.762 174.900 0.029 0.000 1.000 360 G CA -0.457 44.660 45.100 0.029 0.000 0.693 360 G HN 0.470 nan 8.290 nan 0.000 0.515 361 D N 0.860 121.282 120.400 0.036 0.000 2.354 361 D HA 0.524 5.164 4.640 0.000 0.000 0.247 361 D C -1.170 175.143 176.300 0.022 0.000 1.138 361 D CA -0.908 53.111 54.000 0.031 0.000 0.958 361 D CB 0.507 41.334 40.800 0.044 0.000 1.144 361 D HN 0.156 nan 8.370 nan 0.000 0.458 362 P HA 0.063 nan 4.420 nan 0.000 0.272 362 P C 0.558 177.868 177.300 0.017 0.000 1.254 362 P CA -0.222 62.886 63.100 0.014 0.000 0.795 362 P CB 0.658 32.365 31.700 0.011 0.000 1.022 363 E N -0.257 119.952 120.200 0.015 0.000 2.274 363 E HA -0.108 4.242 4.350 0.000 0.000 0.194 363 E C 0.471 177.083 176.600 0.020 0.000 0.996 363 E CA 0.426 56.836 56.400 0.016 0.000 0.840 363 E CB 0.230 29.939 29.700 0.014 0.000 0.772 363 E HN 0.181 nan 8.360 nan 0.000 0.491 364 R N 0.707 121.218 120.500 0.019 0.000 2.473 364 R HA 0.287 4.627 4.340 0.000 0.000 0.303 364 R C -1.165 175.148 176.300 0.021 0.000 1.002 364 R CA -0.500 55.612 56.100 0.021 0.000 0.884 364 R CB 0.788 31.098 30.300 0.017 0.000 1.173 364 R HN 0.002 nan 8.270 nan 0.000 0.464 365 L N 6.148 127.389 121.223 0.030 0.000 2.410 365 L HA 0.309 4.650 4.340 0.000 0.000 0.273 365 L C -1.855 175.033 176.870 0.030 0.000 1.152 365 L CA -1.868 52.991 54.840 0.032 0.000 0.855 365 L CB 0.662 42.748 42.059 0.043 0.000 1.129 365 L HN 0.435 nan 8.230 nan 0.000 0.463 366 P HA 0.044 nan 4.420 nan 0.000 0.268 366 P C 0.159 177.479 177.300 0.033 0.000 1.205 366 P CA -0.346 62.758 63.100 0.007 0.000 0.771 366 P CB 0.494 32.194 31.700 0.001 0.000 0.858 367 K N 3.048 123.449 120.400 0.001 0.000 2.127 367 K HA -0.244 4.076 4.320 0.000 0.000 0.208 367 K C 1.532 178.243 176.600 0.186 0.000 1.047 367 K CA 1.983 58.318 56.287 0.081 0.000 0.927 367 K CB -0.302 32.065 32.500 -0.221 0.000 0.716 367 K HN 0.676 nan 8.250 nan 0.000 0.450 368 E N 1.172 121.423 120.200 0.085 0.000 2.106 368 E HA -0.116 4.234 4.350 0.000 0.000 0.192 368 E C 2.103 178.737 176.600 0.057 0.000 0.984 368 E CA 1.198 57.642 56.400 0.073 0.000 0.806 368 E CB -0.523 29.198 29.700 0.034 0.000 0.750 368 E HN 0.017 nan 8.360 nan 0.000 0.458 369 V N 2.140 122.080 119.914 0.043 0.000 2.261 369 V HA -0.268 3.852 4.120 0.000 0.000 0.246 369 V C 2.610 178.725 176.094 0.034 0.000 1.047 369 V CA 1.694 64.006 62.300 0.021 0.000 1.015 369 V CB -0.771 31.058 31.823 0.009 0.000 0.642 369 V HN 0.234 nan 8.190 nan 0.000 0.446 370 L N -0.493 120.772 121.223 0.070 0.000 1.997 370 L HA -0.268 4.072 4.340 0.000 0.000 0.216 370 L C 2.530 179.417 176.870 0.029 0.000 1.074 370 L CA 1.850 56.730 54.840 0.066 0.000 0.763 370 L CB -0.788 41.349 42.059 0.131 0.000 0.890 370 L HN 0.284 nan 8.230 nan 0.000 0.434 371 L N -0.627 120.626 121.223 0.050 0.000 2.079 371 L HA -0.244 4.096 4.340 0.000 0.000 0.210 371 L C 2.773 179.639 176.870 -0.007 0.000 1.081 371 L CA 1.293 56.136 54.840 0.005 0.000 0.752 371 L CB -0.510 41.576 42.059 0.046 0.000 0.896 371 L HN 0.270 nan 8.230 nan 0.000 0.433 372 K N 0.146 120.548 120.400 0.004 0.000 1.965 372 K HA -0.170 4.150 4.320 0.000 0.000 0.214 372 K C 2.318 178.908 176.600 -0.016 0.000 1.046 372 K CA 1.398 57.678 56.287 -0.011 0.000 0.944 372 K CB -0.070 32.420 32.500 -0.016 0.000 0.726 372 K HN 0.194 nan 8.250 nan 0.000 0.441 373 R N 0.152 120.647 120.500 -0.008 0.000 2.113 373 R HA -0.194 4.146 4.340 0.000 0.000 0.244 373 R C 2.374 178.673 176.300 -0.002 0.000 1.142 373 R CA 1.438 57.544 56.100 0.010 0.000 0.953 373 R CB -0.636 29.688 30.300 0.039 0.000 0.860 373 R HN 0.298 nan 8.270 nan 0.000 0.438 374 A N 1.596 124.405 122.820 -0.018 0.000 1.892 374 A HA -0.177 4.143 4.320 0.000 0.000 0.218 374 A C 2.501 180.052 177.584 -0.055 0.000 1.188 374 A CA 2.013 54.025 52.037 -0.042 0.000 0.631 374 A CB -0.768 18.194 19.000 -0.065 0.000 0.822 374 A HN 0.430 nan 8.150 nan 0.000 0.447 375 A N -0.056 122.732 122.820 -0.054 0.000 1.883 375 A HA -0.231 4.089 4.320 0.000 0.000 0.217 375 A C 1.785 179.329 177.584 -0.067 0.000 1.186 375 A CA 2.066 54.063 52.037 -0.067 0.000 0.624 375 A CB -0.744 18.225 19.000 -0.051 0.000 0.822 375 A HN 0.504 nan 8.150 nan 0.000 0.444 376 D N 0.319 120.695 120.400 -0.041 0.000 2.103 376 D HA -0.178 4.463 4.640 0.000 0.000 0.190 376 D C 1.976 178.254 176.300 -0.037 0.000 0.997 376 D CA 1.646 55.630 54.000 -0.028 0.000 0.833 376 D CB -0.573 40.227 40.800 -0.001 0.000 0.961 376 D HN 0.489 nan 8.370 nan 0.000 0.447 377 L N 0.409 121.614 121.223 -0.030 0.000 2.083 377 L HA -0.125 4.215 4.340 0.000 0.000 0.209 377 L C 2.522 179.355 176.870 -0.061 0.000 1.083 377 L CA 0.610 55.432 54.840 -0.030 0.000 0.752 377 L CB -0.555 41.492 42.059 -0.019 0.000 0.899 377 L HN -0.054 nan 8.230 nan 0.000 0.433 378 V N -0.271 119.583 119.914 -0.100 0.000 2.667 378 V HA -0.183 3.938 4.120 0.000 0.000 0.252 378 V C 2.299 178.216 176.094 -0.296 0.000 1.065 378 V CA 1.424 63.621 62.300 -0.172 0.000 1.083 378 V CB -0.471 31.239 31.823 -0.188 0.000 0.692 378 V HN 0.439 nan 8.190 nan 0.000 0.468 379 E N 0.816 120.882 120.200 -0.225 0.000 2.072 379 E HA -0.104 4.246 4.350 0.000 0.000 0.190 379 E C 2.352 178.903 176.600 -0.082 0.000 0.982 379 E CA 1.161 57.435 56.400 -0.211 0.000 0.803 379 E CB -0.342 29.289 29.700 -0.114 0.000 0.755 379 E HN 0.565 nan 8.360 nan 0.000 0.453 380 A N 1.308 124.102 122.820 -0.043 0.000 2.076 380 A HA -0.154 4.166 4.320 0.000 0.000 0.220 380 A C 2.132 179.737 177.584 0.036 0.000 1.160 380 A CA 0.860 52.900 52.037 0.005 0.000 0.653 380 A CB -0.518 18.483 19.000 0.002 0.000 0.801 380 A HN 0.288 nan 8.150 nan 0.000 0.455 381 L N -2.109 119.133 121.223 0.030 0.000 2.109 381 L HA -0.081 4.259 4.340 0.000 0.000 0.207 381 L C 2.310 179.316 176.870 0.228 0.000 1.086 381 L CA 1.258 56.154 54.840 0.094 0.000 0.760 381 L CB -0.308 41.795 42.059 0.074 0.000 0.910 381 L HN 0.531 nan 8.230 nan 0.000 0.437 382 Y N -0.120 120.183 120.300 0.004 0.000 2.274 382 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 382 Y C 1.728 177.638 175.900 0.017 0.000 1.145 382 Y CA 0.104 58.210 58.100 0.011 0.000 1.203 382 Y CB -0.172 38.293 38.460 0.008 0.000 0.984 382 Y HN 0.350 nan 8.280 nan 0.000 0.533 383 G N 0.448 109.353 108.800 0.175 0.000 3.939 383 G HA2 0.386 4.346 3.960 0.000 0.000 0.268 383 G HA3 0.386 4.346 3.960 0.000 0.000 0.268 383 G C -0.357 174.587 174.900 0.075 0.000 1.172 383 G CA -0.269 44.891 45.100 0.100 0.000 1.614 383 G HN 0.068 nan 8.290 nan 0.000 0.639 384 M N -0.262 119.385 119.600 0.078 0.000 2.690 384 M HA 0.315 4.795 4.480 0.000 0.000 0.302 384 M C -1.880 174.460 176.300 0.066 0.000 1.234 384 M CA -2.013 53.324 55.300 0.061 0.000 0.853 384 M CB 2.855 35.487 32.600 0.054 0.000 1.748 384 M HN -0.160 nan 8.290 nan 0.000 0.469 385 P HA -0.121 nan 4.420 nan 0.000 0.249 385 P C 0.338 177.722 177.300 0.140 0.000 1.227 385 P CA 1.169 64.312 63.100 0.073 0.000 0.753 385 P CB -0.381 31.349 31.700 0.050 0.000 0.966 386 H N -1.109 117.962 119.070 0.001 0.000 4.976 386 H HA -0.295 4.261 4.556 0.000 0.000 0.083 386 H C 1.298 176.625 175.328 -0.002 0.000 0.569 386 H CA 2.119 58.164 56.048 -0.006 0.000 1.128 386 H CB -1.414 28.339 29.762 -0.015 0.000 0.529 386 H HN 0.128 nan 8.280 nan 0.000 0.693 387 N N 1.308 120.048 118.700 0.066 0.000 2.166 387 N HA -0.083 4.657 4.740 0.000 0.000 0.186 387 N C 1.479 176.960 175.510 -0.049 0.000 1.019 387 N CA 1.619 54.674 53.050 0.008 0.000 0.856 387 N CB -0.416 38.101 38.487 0.050 0.000 0.993 387 N HN 0.505 nan 8.380 nan 0.000 0.426 388 N N 0.462 119.145 118.700 -0.028 0.000 2.354 388 N HA -0.008 4.732 4.740 0.000 0.000 0.179 388 N C 1.532 177.010 175.510 -0.053 0.000 1.021 388 N CA 0.518 53.551 53.050 -0.028 0.000 0.887 388 N CB -0.010 38.475 38.487 -0.003 0.000 0.974 388 N HN 0.407 nan 8.380 nan 0.000 0.437 389 Q N 0.545 120.292 119.800 -0.089 0.000 2.016 389 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 389 Q C 1.595 177.509 176.000 -0.145 0.000 0.978 389 Q CA 1.025 56.767 55.803 -0.102 0.000 0.833 389 Q CB -0.141 28.528 28.738 -0.115 0.000 0.895 389 Q HN 0.471 nan 8.270 nan 0.000 0.427 390 E N 0.500 120.541 120.200 -0.264 0.000 2.130 390 E HA -0.206 4.144 4.350 0.000 0.000 0.196 390 E C 2.008 178.547 176.600 -0.101 0.000 0.998 390 E CA 1.001 57.278 56.400 -0.205 0.000 0.806 390 E CB -0.116 29.435 29.700 -0.249 0.000 0.738 390 E HN 0.361 nan 8.360 nan 0.000 0.459 391 I N 0.675 121.195 120.570 -0.083 0.000 2.163 391 I HA -0.275 3.895 4.170 0.000 0.000 0.240 391 I C 2.405 178.503 176.117 -0.031 0.000 1.081 391 I CA 1.005 62.278 61.300 -0.045 0.000 1.353 391 I CB -0.300 37.679 38.000 -0.034 0.000 1.054 391 I HN 0.093 nan 8.210 nan 0.000 0.407 392 I N 0.409 120.962 120.570 -0.029 0.000 2.208 392 I HA -0.311 3.859 4.170 0.000 0.000 0.245 392 I C 2.427 178.539 176.117 -0.009 0.000 1.097 392 I CA 1.461 62.753 61.300 -0.013 0.000 1.363 392 I CB -0.303 37.694 38.000 -0.005 0.000 1.051 392 I HN 0.200 nan 8.210 nan 0.000 0.413 393 L N 0.378 121.593 121.223 -0.015 0.000 2.141 393 L HA -0.169 4.171 4.340 0.000 0.000 0.209 393 L C 2.413 179.278 176.870 -0.008 0.000 1.094 393 L CA 1.624 56.460 54.840 -0.006 0.000 0.763 393 L CB -0.788 41.264 42.059 -0.012 0.000 0.908 393 L HN 0.116 nan 8.230 nan 0.000 0.437 394 K N -0.144 120.246 120.400 -0.017 0.000 2.062 394 K HA -0.090 4.230 4.320 0.000 0.000 0.205 394 K C 2.293 178.891 176.600 -0.004 0.000 1.051 394 K CA 1.113 57.393 56.287 -0.012 0.000 0.941 394 K CB 0.046 32.536 32.500 -0.017 0.000 0.719 394 K HN 0.243 nan 8.250 nan 0.000 0.440 395 R N -0.049 120.448 120.500 -0.005 0.000 2.082 395 R HA -0.109 4.231 4.340 0.000 0.000 0.234 395 R C 2.371 178.675 176.300 0.006 0.000 1.136 395 R CA 1.504 57.604 56.100 -0.000 0.000 0.935 395 R CB -0.451 29.848 30.300 -0.003 0.000 0.842 395 R HN 0.187 nan 8.270 nan 0.000 0.430 396 A N 1.078 123.902 122.820 0.007 0.000 1.940 396 A HA -0.169 4.151 4.320 0.000 0.000 0.219 396 A C 2.318 179.915 177.584 0.022 0.000 1.176 396 A CA 1.868 53.914 52.037 0.014 0.000 0.631 396 A CB -0.614 18.393 19.000 0.012 0.000 0.814 396 A HN 0.461 nan 8.150 nan 0.000 0.446 397 A N -0.387 122.443 122.820 0.016 0.000 1.969 397 A HA -0.109 4.212 4.320 0.000 0.000 0.218 397 A C 1.729 179.328 177.584 0.024 0.000 1.169 397 A CA 1.751 53.799 52.037 0.018 0.000 0.635 397 A CB -0.429 18.577 19.000 0.009 0.000 0.810 397 A HN 0.453 nan 8.150 nan 0.000 0.445 398 D N 0.155 120.566 120.400 0.019 0.000 2.097 398 D HA -0.081 4.559 4.640 0.000 0.000 0.197 398 D C 1.857 178.173 176.300 0.027 0.000 0.984 398 D CA 1.004 55.015 54.000 0.018 0.000 0.826 398 D CB -0.323 40.483 40.800 0.010 0.000 0.973 398 D HN 0.495 nan 8.370 nan 0.000 0.460 399 I N 1.142 121.730 120.570 0.030 0.000 2.163 399 I HA -0.293 3.878 4.170 0.000 0.000 0.243 399 I C 2.434 178.594 176.117 0.071 0.000 1.085 399 I CA 1.205 62.528 61.300 0.038 0.000 1.347 399 I CB -0.265 37.756 38.000 0.036 0.000 1.044 399 I HN -0.063 nan 8.210 nan 0.000 0.408 400 A N 0.198 123.076 122.820 0.098 0.000 1.902 400 A HA -0.274 4.046 4.320 0.000 0.000 0.217 400 A C 2.304 179.997 177.584 0.182 0.000 1.181 400 A CA 1.960 54.106 52.037 0.183 0.000 0.623 400 A CB -0.671 18.400 19.000 0.118 0.000 0.818 400 A HN 0.516 nan 8.150 nan 0.000 0.443 401 E N -0.359 119.898 120.200 0.095 0.000 2.204 401 E HA -0.069 4.281 4.350 0.000 0.000 0.194 401 E C 1.884 178.516 176.600 0.054 0.000 0.989 401 E CA 0.869 57.312 56.400 0.072 0.000 0.824 401 E CB -0.176 29.548 29.700 0.040 0.000 0.756 401 E HN 0.568 nan 8.360 nan 0.000 0.477 402 A N 0.307 123.149 122.820 0.036 0.000 2.030 402 A HA 0.051 4.372 4.320 0.000 0.000 0.215 402 A C 2.007 179.568 177.584 -0.039 0.000 1.164 402 A CA 0.274 52.313 52.037 0.004 0.000 0.697 402 A CB -0.128 18.873 19.000 0.001 0.000 0.827 402 A HN 0.231 nan 8.150 nan 0.000 0.457 403 L N -1.806 119.371 121.223 -0.077 0.000 2.084 403 L HA 0.037 4.378 4.340 0.000 0.000 0.202 403 L C 0.248 176.867 176.870 -0.417 0.000 1.074 403 L CA 0.576 55.240 54.840 -0.293 0.000 0.757 403 L CB -0.498 41.283 42.059 -0.462 0.000 0.918 403 L HN 0.389 nan 8.230 nan 0.000 0.444 404 Y N -0.421 119.846 120.300 -0.055 0.000 2.342 404 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 404 Y C 0.254 176.121 175.900 -0.054 0.000 1.067 404 Y CA -0.507 57.543 58.100 -0.084 0.000 1.128 404 Y CB 1.588 39.999 38.460 -0.083 0.000 1.200 404 Y HN -0.117 nan 8.280 nan 0.000 0.464 405 S N 0.000 115.747 115.700 0.078 0.000 2.498 405 S HA 0.000 4.470 4.470 0.000 0.000 0.327 405 S CA 0.000 58.227 58.200 0.045 0.000 1.107 405 S CB 0.000 63.212 63.200 0.020 0.000 0.593 405 S HN 0.000 nan 8.310 nan 0.000 0.517