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 3muj_1_A DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGM 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 0.000 177.531 177.584 -0.088 0.000 1.274 252 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 252 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 253 T N 3.400 117.904 114.554 -0.084 0.000 2.851 253 T HA 0.460 4.810 4.350 0.000 0.000 0.298 253 T C -2.640 171.942 174.700 -0.196 0.000 0.977 253 T CA -0.598 61.404 62.100 -0.163 0.000 1.126 253 T CB 0.803 69.654 68.868 -0.030 0.000 0.916 253 T HN 0.183 nan 8.240 nan 0.000 0.529 254 P HA 0.216 nan 4.420 nan 0.000 0.266 254 P C -0.495 176.807 177.300 0.003 0.000 1.195 254 P CA -0.429 62.597 63.100 -0.123 0.000 0.768 254 P CB 0.147 31.730 31.700 -0.196 0.000 0.838 255 C N 2.639 121.995 119.300 0.093 0.000 2.880 255 C HA 0.667 5.127 4.460 0.000 0.000 0.320 255 C C -0.722 174.375 174.990 0.178 0.000 1.176 255 C CA -1.063 58.021 59.018 0.111 0.000 1.390 255 C CB 0.221 27.980 27.740 0.031 0.000 1.846 255 C HN 0.442 nan 8.230 nan 0.000 0.478 256 I N 3.626 124.300 120.570 0.173 0.000 2.331 256 I HA 0.350 4.520 4.170 0.000 0.000 0.292 256 I C 0.782 176.957 176.117 0.096 0.000 0.998 256 I CA -0.156 61.256 61.300 0.186 0.000 1.267 256 I CB 1.502 39.578 38.000 0.128 0.000 1.386 256 I HN 0.722 nan 8.210 nan 0.000 0.476 257 K N 4.500 124.950 120.400 0.084 0.000 2.335 257 K HA 0.453 4.773 4.320 0.000 0.000 0.195 257 K C 0.162 176.786 176.600 0.041 0.000 1.058 257 K CA 0.289 56.601 56.287 0.042 0.000 0.988 257 K CB 0.830 33.341 32.500 0.019 0.000 0.880 257 K HN 0.708 nan 8.250 nan 0.000 0.513 258 A N 0.997 123.853 122.820 0.060 0.000 2.601 258 A HA 0.663 4.983 4.320 0.000 0.000 0.291 258 A C -1.443 176.178 177.584 0.062 0.000 1.075 258 A CA -0.879 51.186 52.037 0.047 0.000 0.671 258 A CB 0.965 19.986 19.000 0.035 0.000 1.277 258 A HN 0.164 nan 8.150 nan 0.000 0.417 259 I N -1.801 118.801 120.570 0.053 0.000 2.730 259 I HA 0.903 5.073 4.170 0.000 0.000 0.298 259 I C -0.623 175.540 176.117 0.077 0.000 1.089 259 I CA -0.595 60.748 61.300 0.071 0.000 1.041 259 I CB 2.306 40.350 38.000 0.074 0.000 1.235 259 I HN 0.675 nan 8.210 nan 0.000 0.423 260 S N 5.877 121.629 115.700 0.086 0.000 2.614 260 S HA 0.641 5.111 4.470 0.000 0.000 0.275 260 S C -2.863 171.790 174.600 0.088 0.000 1.161 260 S CA -0.970 57.274 58.200 0.073 0.000 0.969 260 S CB 1.879 65.107 63.200 0.048 0.000 1.059 260 S HN 0.661 nan 8.310 nan 0.000 0.482 261 P HA 0.256 nan 4.420 nan 0.000 0.274 261 P C 0.140 177.522 177.300 0.136 0.000 1.256 261 P CA -0.440 62.704 63.100 0.074 0.000 0.795 261 P CB 0.662 32.382 31.700 0.033 0.000 1.038 262 S N -2.088 113.617 115.700 0.008 0.000 2.572 262 S HA 0.239 4.709 4.470 0.000 0.000 0.228 262 S C 0.205 174.519 174.600 -0.477 0.000 0.963 262 S CA -0.284 57.893 58.200 -0.039 0.000 0.939 262 S CB -0.286 62.881 63.200 -0.056 0.000 0.804 262 S HN 0.464 nan 8.310 nan 0.000 0.480 263 E N -0.532 119.317 120.200 -0.585 0.000 2.429 263 E HA 0.729 5.079 4.350 0.000 0.000 0.276 263 E C -0.537 175.595 176.600 -0.780 0.000 0.953 263 E CA -1.189 54.630 56.400 -0.970 0.000 0.787 263 E CB 2.167 31.527 29.700 -0.567 0.000 1.307 263 E HN 0.307 nan 8.360 nan 0.000 0.458 264 G N 0.190 108.518 108.800 -0.786 0.000 2.506 264 G HA2 0.386 4.346 3.960 0.000 0.000 0.292 264 G HA3 0.386 4.346 3.960 0.000 0.000 0.292 264 G C -1.921 172.751 174.900 -0.379 0.000 1.425 264 G CA -0.996 43.841 45.100 -0.439 0.000 0.788 264 G HN 0.370 nan 8.290 nan 0.000 0.490 265 W N 0.193 121.579 121.300 0.144 0.000 2.161 265 W HA 0.385 5.045 4.660 -0.000 0.000 0.344 265 W C 2.021 178.743 176.519 0.338 0.000 1.262 265 W CA 0.155 57.589 57.345 0.148 0.000 1.270 265 W CB 0.881 30.365 29.460 0.039 0.000 1.126 265 W HN 0.713 nan 8.180 nan 0.000 0.598 266 T N -3.402 111.484 114.554 0.553 0.000 2.849 266 T HA -0.259 4.091 4.350 0.000 0.000 0.270 266 T C 1.511 176.408 174.700 0.329 0.000 1.066 266 T CA 1.793 64.140 62.100 0.411 0.000 1.130 266 T CB -0.992 68.011 68.868 0.225 0.000 0.864 266 T HN 0.601 nan 8.240 nan 0.000 0.481 267 T N -1.009 113.763 114.554 0.364 0.000 3.051 267 T HA 0.376 4.726 4.350 0.000 0.000 0.269 267 T C 1.502 176.375 174.700 0.289 0.000 1.127 267 T CA 0.289 62.566 62.100 0.295 0.000 1.107 267 T CB -1.167 67.894 68.868 0.322 0.000 0.898 267 T HN 1.159 nan 8.240 nan 0.000 0.517 268 G N 0.510 109.536 108.800 0.378 0.000 2.750 268 G HA2 0.273 4.233 3.960 0.000 0.000 0.228 268 G HA3 0.273 4.233 3.960 0.000 0.000 0.228 268 G C 0.684 175.711 174.900 0.211 0.000 1.367 268 G CA 0.016 45.292 45.100 0.294 0.000 0.871 268 G HN 1.678 nan 8.290 nan 0.000 0.560 269 G N -2.105 106.756 108.800 0.102 0.000 2.157 269 G HA2 0.279 4.239 3.960 0.000 0.000 0.248 269 G HA3 0.279 4.239 3.960 0.000 0.000 0.248 269 G C 0.893 175.839 174.900 0.076 0.000 0.979 269 G CA 1.218 46.361 45.100 0.071 0.000 0.650 269 G HN 2.578 nan 8.290 nan 0.000 0.529 270 A N 0.134 122.999 122.820 0.075 0.000 2.340 270 A HA 0.727 5.047 4.320 0.000 0.000 0.268 270 A C 0.708 178.298 177.584 0.009 0.000 1.100 270 A CA 0.782 52.862 52.037 0.072 0.000 0.803 270 A CB 0.497 19.554 19.000 0.095 0.000 1.043 270 A HN 0.744 nan 8.150 nan 0.000 0.488 271 T N 1.753 116.329 114.554 0.036 0.000 2.794 271 T HA 0.445 4.795 4.350 0.000 0.000 0.296 271 T C -0.178 174.538 174.700 0.027 0.000 0.949 271 T CA -0.020 62.097 62.100 0.028 0.000 1.101 271 T CB 0.513 69.410 68.868 0.049 0.000 0.905 271 T HN 0.409 nan 8.240 nan 0.000 0.516 272 V N 5.027 124.945 119.914 0.007 0.000 2.604 272 V HA 0.430 4.550 4.120 0.000 0.000 0.305 272 V C -0.342 175.778 176.094 0.043 0.000 1.043 272 V CA -1.015 61.309 62.300 0.040 0.000 0.888 272 V CB 1.861 33.708 31.823 0.040 0.000 0.995 272 V HN 0.717 nan 8.190 nan 0.000 0.429 273 I N 5.425 126.029 120.570 0.057 0.000 2.331 273 I HA 0.442 4.612 4.170 0.000 0.000 0.292 273 I C -0.021 176.135 176.117 0.066 0.000 0.998 273 I CA -0.353 60.978 61.300 0.053 0.000 1.267 273 I CB 1.422 39.457 38.000 0.058 0.000 1.386 273 I HN 0.429 nan 8.210 nan 0.000 0.476 274 I N 7.193 127.794 120.570 0.051 0.000 2.304 274 I HA 0.360 4.530 4.170 0.000 0.000 0.291 274 I C -0.034 176.213 176.117 0.216 0.000 1.018 274 I CA -0.343 60.998 61.300 0.069 0.000 1.260 274 I CB 1.038 39.001 38.000 -0.061 0.000 1.390 274 I HN 0.343 nan 8.210 nan 0.000 0.475 275 I N 5.723 126.429 120.570 0.226 0.000 2.377 275 I HA 0.717 4.887 4.170 0.000 0.000 0.293 275 I C 0.625 176.872 176.117 0.217 0.000 0.987 275 I CA 0.071 61.511 61.300 0.234 0.000 1.185 275 I CB 1.693 39.760 38.000 0.111 0.000 1.341 275 I HN 0.773 nan 8.210 nan 0.000 0.455 276 G N 4.560 113.368 108.800 0.012 0.000 2.529 276 G HA2 0.316 4.276 3.960 0.000 0.000 0.238 276 G HA3 0.316 4.276 3.960 0.000 0.000 0.238 276 G C -2.042 172.501 174.900 -0.595 0.000 1.207 276 G CA -0.402 44.551 45.100 -0.245 0.000 0.928 276 G HN 0.387 nan 8.290 nan 0.000 0.495 277 D N 0.559 120.506 120.400 -0.755 0.000 2.671 277 D HA 0.453 5.093 4.640 0.000 0.000 0.232 277 D C -0.379 175.497 176.300 -0.707 0.000 1.114 277 D CA -0.391 53.244 54.000 -0.608 0.000 0.858 277 D CB 1.705 42.375 40.800 -0.216 0.000 1.544 277 D HN 0.389 nan 8.370 nan 0.000 0.471 278 N N 0.391 118.752 118.700 -0.566 0.000 2.776 278 N HA -0.177 4.563 4.740 0.000 0.000 0.249 278 N C -0.681 174.796 175.510 -0.055 0.000 1.111 278 N CA 0.539 53.434 53.050 -0.258 0.000 0.711 278 N CB -1.407 36.989 38.487 -0.151 0.000 1.065 278 N HN 0.244 nan 8.380 nan 0.000 0.556 279 F N 1.029 120.847 119.950 -0.220 0.000 2.389 279 F HA 0.616 5.143 4.527 0.000 0.000 0.337 279 F C 1.101 176.792 175.800 -0.181 0.000 1.112 279 F CA -0.963 56.864 58.000 -0.289 0.000 1.192 279 F CB 0.256 39.092 39.000 -0.274 0.000 1.185 279 F HN 0.057 nan 8.300 nan 0.000 0.552 280 F N -1.797 118.136 119.950 -0.028 0.000 2.685 280 F HA 0.516 5.043 4.527 -0.000 0.000 0.315 280 F C -1.139 174.578 175.800 -0.139 0.000 1.126 280 F CA -1.762 56.170 58.000 -0.113 0.000 0.950 280 F CB 0.651 39.541 39.000 -0.183 0.000 1.360 280 F HN 0.271 nan 8.300 nan 0.000 0.469 281 D N 0.244 120.731 120.400 0.145 0.000 2.383 281 D HA 0.451 5.091 4.640 0.000 0.000 0.252 281 D C 0.947 177.321 176.300 0.123 0.000 1.166 281 D CA 1.989 56.014 54.000 0.041 0.000 0.879 281 D CB 0.965 41.796 40.800 0.050 0.000 1.164 281 D HN 1.091 nan 8.370 nan 0.000 0.462 282 G N 2.751 111.553 108.800 0.002 0.000 2.254 282 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 282 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 282 G C 0.231 175.169 174.900 0.064 0.000 1.003 282 G CA -0.047 45.131 45.100 0.130 0.000 0.622 282 G HN 0.593 nan 8.290 nan 0.000 0.507 283 L N 2.050 123.010 121.223 -0.437 0.000 2.540 283 L HA 0.490 4.830 4.340 0.000 0.000 0.276 283 L C 0.545 177.262 176.870 -0.254 0.000 1.212 283 L CA 0.590 55.089 54.840 -0.567 0.000 0.893 283 L CB 0.439 41.772 42.059 -1.210 0.000 1.138 283 L HN 0.455 nan 8.230 nan 0.000 0.491 284 Q N 3.201 122.956 119.800 -0.074 0.000 2.257 284 Q HA 0.628 4.968 4.340 0.000 0.000 0.262 284 Q C -1.266 174.687 176.000 -0.077 0.000 0.997 284 Q CA -1.005 54.762 55.803 -0.060 0.000 0.873 284 Q CB 2.439 31.195 28.738 0.029 0.000 1.312 284 Q HN 0.507 nan 8.270 nan 0.000 0.450 285 V N 1.951 121.822 119.914 -0.071 0.000 2.495 285 V HA 0.396 4.516 4.120 0.000 0.000 0.298 285 V C -0.622 175.509 176.094 0.061 0.000 1.031 285 V CA -0.709 61.572 62.300 -0.032 0.000 0.871 285 V CB 1.842 33.643 31.823 -0.037 0.000 0.988 285 V HN 0.491 nan 8.190 nan 0.000 0.432 286 V N 5.131 125.090 119.914 0.076 0.000 2.378 286 V HA 0.453 4.574 4.120 0.000 0.000 0.288 286 V C -0.718 175.470 176.094 0.156 0.000 1.016 286 V CA -0.491 61.877 62.300 0.114 0.000 0.840 286 V CB 1.452 33.309 31.823 0.057 0.000 0.994 286 V HN 0.654 nan 8.190 nan 0.000 0.431 287 F N 4.583 124.536 119.950 0.005 0.000 2.375 287 F HA 0.626 5.153 4.527 -0.000 0.000 0.362 287 F C 1.285 177.128 175.800 0.072 0.000 1.129 287 F CA 0.903 58.926 58.000 0.038 0.000 1.154 287 F CB 0.765 39.792 39.000 0.046 0.000 1.205 287 F HN 0.826 nan 8.300 nan 0.000 0.513 288 G N 3.060 111.931 108.800 0.118 0.000 2.620 288 G HA2 -0.398 3.562 3.960 0.000 0.000 0.315 288 G HA3 -0.398 3.562 3.960 0.000 0.000 0.315 288 G C 1.018 175.968 174.900 0.084 0.000 1.179 288 G CA 0.656 45.820 45.100 0.107 0.000 0.971 288 G HN 0.848 nan 8.290 nan 0.000 0.544 289 T N -1.714 112.891 114.554 0.085 0.000 3.092 289 T HA 0.600 4.950 4.350 0.000 0.000 0.258 289 T C 0.826 175.568 174.700 0.070 0.000 1.031 289 T CA 0.587 62.724 62.100 0.062 0.000 0.925 289 T CB 0.159 69.052 68.868 0.042 0.000 1.036 289 T HN 0.426 nan 8.240 nan 0.000 0.544 290 M N 2.519 122.182 119.600 0.105 0.000 2.080 290 M HA 0.478 4.958 4.480 0.000 0.000 0.350 290 M C -0.451 175.910 176.300 0.102 0.000 1.173 290 M CA -1.554 53.801 55.300 0.092 0.000 1.052 290 M CB 0.988 33.644 32.600 0.093 0.000 1.577 290 M HN 0.195 nan 8.290 nan 0.000 0.455 291 L N 5.986 127.251 121.223 0.070 0.000 2.416 291 L HA 0.514 4.854 4.340 0.000 0.000 0.272 291 L C -0.406 176.501 176.870 0.062 0.000 1.161 291 L CA -0.176 54.703 54.840 0.066 0.000 0.845 291 L CB 0.648 42.737 42.059 0.049 0.000 1.119 291 L HN 0.592 nan 8.230 nan 0.000 0.464 292 V N 2.386 122.335 119.914 0.058 0.000 2.960 292 V HA 0.537 4.657 4.120 0.000 0.000 0.315 292 V C -0.641 175.502 176.094 0.083 0.000 1.087 292 V CA -1.038 61.291 62.300 0.048 0.000 0.982 292 V CB 1.163 32.960 31.823 -0.044 0.000 1.039 292 V HN 1.047 nan 8.190 nan 0.000 0.437 293 W N 3.501 124.767 121.300 -0.057 0.000 2.190 293 W HA 0.613 5.273 4.660 -0.000 0.000 0.330 293 W C 0.300 176.783 176.519 -0.061 0.000 1.299 293 W CA 1.056 58.373 57.345 -0.046 0.000 1.215 293 W CB 1.027 30.462 29.460 -0.041 0.000 1.147 293 W HN 1.085 nan 8.180 nan 0.000 0.563 294 S N 3.637 118.772 115.700 -0.942 0.000 2.618 294 S HA 0.567 5.037 4.470 0.000 0.000 0.277 294 S C -1.326 172.457 174.600 -1.362 0.000 1.138 294 S CA -1.171 56.473 58.200 -0.927 0.000 0.844 294 S CB 2.095 65.001 63.200 -0.490 0.000 1.127 294 S HN 0.687 nan 8.310 nan 0.000 0.474 295 E N 0.533 120.204 120.200 -0.882 0.000 2.275 295 E HA 0.456 4.806 4.350 0.000 0.000 0.270 295 E C -1.756 174.662 176.600 -0.304 0.000 0.882 295 E CA -0.869 55.175 56.400 -0.594 0.000 0.758 295 E CB 1.633 31.075 29.700 -0.431 0.000 1.195 295 E HN 0.630 nan 8.360 nan 0.000 0.419 296 L N 6.003 127.097 121.223 -0.215 0.000 2.360 296 L HA 0.124 4.464 4.340 0.000 0.000 0.276 296 L C 0.340 177.181 176.870 -0.048 0.000 1.121 296 L CA 0.199 54.967 54.840 -0.120 0.000 0.845 296 L CB 0.546 42.551 42.059 -0.090 0.000 1.143 296 L HN 0.716 nan 8.230 nan 0.000 0.452 297 I N 2.124 122.689 120.570 -0.008 0.000 2.685 297 I HA 0.127 4.297 4.170 0.000 0.000 0.251 297 I C 1.058 177.197 176.117 0.037 0.000 1.102 297 I CA 1.168 62.480 61.300 0.020 0.000 1.442 297 I CB -1.096 36.925 38.000 0.034 0.000 1.194 297 I HN 0.757 nan 8.210 nan 0.000 0.448 298 T N -2.393 112.197 114.554 0.061 0.000 2.804 298 T HA 0.442 4.792 4.350 0.000 0.000 0.290 298 T C -2.528 172.198 174.700 0.043 0.000 1.099 298 T CA -1.447 60.689 62.100 0.060 0.000 1.011 298 T CB 1.852 70.777 68.868 0.094 0.000 1.291 298 T HN -0.266 nan 8.240 nan 0.000 0.523 299 P HA 0.086 nan 4.420 nan 0.000 0.239 299 P C 0.669 177.625 177.300 -0.572 0.000 1.184 299 P CA 0.751 63.716 63.100 -0.225 0.000 0.760 299 P CB -0.127 31.392 31.700 -0.302 0.000 0.884 300 H N -2.151 116.842 119.070 -0.127 0.000 2.755 300 H HA 0.565 5.121 4.556 0.000 0.000 0.273 300 H C 0.353 175.677 175.328 -0.007 0.000 1.055 300 H CA -0.044 55.847 56.048 -0.261 0.000 1.191 300 H CB 0.957 30.611 29.762 -0.180 0.000 1.536 300 H HN 0.002 nan 8.280 nan 0.000 0.529 301 A N 1.374 124.373 122.820 0.298 0.000 2.459 301 A HA 0.595 4.915 4.320 0.000 0.000 0.296 301 A C -0.907 176.802 177.584 0.209 0.000 1.039 301 A CA -0.479 51.735 52.037 0.295 0.000 0.698 301 A CB 1.465 20.554 19.000 0.148 0.000 1.261 301 A HN 0.136 nan 8.150 nan 0.000 0.405 302 I N 1.413 122.029 120.570 0.077 0.000 2.569 302 I HA 0.552 4.722 4.170 0.000 0.000 0.296 302 I C 0.178 176.242 176.117 -0.088 0.000 1.028 302 I CA -0.644 60.583 61.300 -0.122 0.000 1.082 302 I CB 2.193 39.953 38.000 -0.399 0.000 1.264 302 I HN 0.796 nan 8.210 nan 0.000 0.429 303 R N 5.656 126.092 120.500 -0.106 0.000 2.460 303 R HA 0.797 5.137 4.340 0.000 0.000 0.303 303 R C -1.359 174.892 176.300 -0.082 0.000 0.968 303 R CA -0.463 55.608 56.100 -0.050 0.000 0.889 303 R CB 1.667 31.974 30.300 0.011 0.000 1.123 303 R HN 0.535 nan 8.270 nan 0.000 0.455 304 V N 0.101 120.002 119.914 -0.021 0.000 3.160 304 V HA 0.562 4.682 4.120 0.000 0.000 0.310 304 V C -1.379 174.719 176.094 0.008 0.000 1.181 304 V CA -1.127 61.171 62.300 -0.003 0.000 1.047 304 V CB 2.316 34.094 31.823 -0.074 0.000 1.068 304 V HN 0.657 nan 8.190 nan 0.000 0.441 305 Q N 1.766 121.570 119.800 0.007 0.000 2.316 305 Q HA 0.462 4.802 4.340 0.000 0.000 0.264 305 Q C -0.120 175.724 176.000 -0.261 0.000 0.987 305 Q CA -0.227 55.534 55.803 -0.069 0.000 0.852 305 Q CB 1.889 30.626 28.738 -0.001 0.000 1.287 305 Q HN 1.130 nan 8.270 nan 0.000 0.448 306 T N 0.265 114.608 114.554 -0.350 0.000 2.916 306 T HA 0.340 4.690 4.350 0.000 0.000 0.303 306 T C -2.199 172.355 174.700 -0.242 0.000 1.025 306 T CA -1.184 60.576 62.100 -0.567 0.000 1.142 306 T CB 0.352 68.911 68.868 -0.516 0.000 0.947 306 T HN 0.244 nan 8.240 nan 0.000 0.544 307 P HA 0.374 nan 4.420 nan 0.000 0.276 307 P C -2.750 174.601 177.300 0.085 0.000 1.244 307 P CA -2.126 60.947 63.100 -0.045 0.000 0.801 307 P CB -0.560 31.114 31.700 -0.044 0.000 1.006 308 P HA 0.230 nan 4.420 nan 0.000 0.269 308 P C -0.280 176.959 177.300 -0.101 0.000 1.209 308 P CA 0.247 63.380 63.100 0.055 0.000 0.776 308 P CB 0.490 32.215 31.700 0.042 0.000 0.876 309 R N 1.158 121.512 120.500 -0.244 0.000 2.514 309 R HA 0.409 4.749 4.340 0.000 0.000 0.296 309 R C 1.496 177.683 176.300 -0.189 0.000 1.012 309 R CA -0.327 55.543 56.100 -0.384 0.000 0.897 309 R CB 0.454 30.160 30.300 -0.989 0.000 1.184 309 R HN 0.665 nan 8.270 nan 0.000 0.440 310 H N 4.133 123.145 119.070 -0.096 0.000 2.421 310 H HA 0.108 4.664 4.556 0.000 0.000 0.298 310 H C 0.619 175.937 175.328 -0.016 0.000 1.087 310 H CA 1.469 57.498 56.048 -0.031 0.000 1.330 310 H CB -0.145 29.606 29.762 -0.018 0.000 1.388 310 H HN 0.429 nan 8.280 nan 0.000 0.526 311 I N 1.220 121.769 120.570 -0.036 0.000 2.404 311 I HA 0.360 4.530 4.170 0.000 0.000 0.293 311 I C -2.397 173.734 176.117 0.024 0.000 0.992 311 I CA -2.224 59.077 61.300 0.002 0.000 1.149 311 I CB 2.383 40.383 38.000 0.000 0.000 1.315 311 I HN 0.123 nan 8.210 nan 0.000 0.446 312 P HA 0.323 nan 4.420 nan 0.000 0.268 312 P C 0.039 177.405 177.300 0.110 0.000 1.208 312 P CA 0.119 63.291 63.100 0.121 0.000 0.777 312 P CB 0.614 32.373 31.700 0.099 0.000 0.875 313 G N -0.452 108.438 108.800 0.151 0.000 2.369 313 G HA2 0.261 4.221 3.960 0.000 0.000 0.295 313 G HA3 0.261 4.221 3.960 0.000 0.000 0.295 313 G C -0.962 174.031 174.900 0.155 0.000 1.298 313 G CA -0.336 44.831 45.100 0.111 0.000 0.940 313 G HN 0.562 nan 8.290 nan 0.000 0.536 314 V N -1.313 118.661 119.914 0.099 0.000 2.607 314 V HA 0.848 4.968 4.120 0.000 0.000 0.289 314 V C 0.854 177.035 176.094 0.146 0.000 1.053 314 V CA 0.024 62.379 62.300 0.092 0.000 0.996 314 V CB 0.716 32.557 31.823 0.029 0.000 0.995 314 V HN 2.094 nan 8.190 nan 0.000 0.476 315 V N 1.201 121.228 119.914 0.189 0.000 3.001 315 V HA 0.705 4.825 4.120 0.000 0.000 0.314 315 V C -0.369 175.752 176.094 0.045 0.000 1.099 315 V CA -0.852 61.543 62.300 0.158 0.000 0.989 315 V CB 1.832 33.826 31.823 0.285 0.000 1.040 315 V HN 0.973 nan 8.190 nan 0.000 0.434 316 E N 1.148 121.350 120.200 0.002 0.000 2.249 316 E HA 0.581 4.931 4.350 0.000 0.000 0.280 316 E C -1.217 175.294 176.600 -0.148 0.000 1.016 316 E CA -0.689 55.677 56.400 -0.057 0.000 0.830 316 E CB 2.175 31.860 29.700 -0.024 0.000 1.081 316 E HN 0.614 nan 8.360 nan 0.000 0.395 317 V N 3.335 123.112 119.914 -0.228 0.000 2.370 317 V HA 0.318 4.438 4.120 0.000 0.000 0.279 317 V C 0.327 176.337 176.094 -0.140 0.000 1.029 317 V CA -0.395 61.709 62.300 -0.326 0.000 0.870 317 V CB 1.083 32.599 31.823 -0.513 0.000 0.984 317 V HN 0.855 nan 8.190 nan 0.000 0.451 318 T N 3.114 117.619 114.554 -0.080 0.000 2.831 318 T HA 0.852 5.202 4.350 0.000 0.000 0.287 318 T C -0.748 173.952 174.700 0.000 0.000 1.070 318 T CA -0.872 61.218 62.100 -0.016 0.000 1.010 318 T CB 1.766 70.636 68.868 0.003 0.000 1.264 318 T HN 0.285 nan 8.240 nan 0.000 0.532 319 L N 0.425 121.684 121.223 0.060 0.000 2.301 319 L HA 0.866 5.206 4.340 0.000 0.000 0.264 319 L C -0.188 176.774 176.870 0.154 0.000 1.016 319 L CA -1.050 53.839 54.840 0.082 0.000 0.821 319 L CB 2.171 44.291 42.059 0.103 0.000 1.346 319 L HN 0.860 nan 8.230 nan 0.000 0.429 320 S N 0.100 115.904 115.700 0.172 0.000 2.537 320 S HA 0.676 5.146 4.470 0.000 0.000 0.270 320 S C -2.138 172.659 174.600 0.329 0.000 1.142 320 S CA -0.385 57.906 58.200 0.153 0.000 0.870 320 S CB 1.482 64.712 63.200 0.050 0.000 1.112 320 S HN 0.463 nan 8.310 nan 0.000 0.466 321 Y N 3.320 123.737 120.300 0.195 0.000 2.399 321 Y HA 0.432 4.982 4.550 0.000 0.000 0.327 321 Y C -0.435 175.561 175.900 0.160 0.000 1.111 321 Y CA -0.769 57.492 58.100 0.268 0.000 1.047 321 Y CB 0.963 39.763 38.460 0.566 0.000 1.259 321 Y HN 0.780 nan 8.280 nan 0.000 0.434 322 K N 3.438 123.599 120.400 -0.398 0.000 3.077 322 K HA -0.224 4.096 4.320 0.000 0.000 0.264 322 K C 0.573 177.093 176.600 -0.134 0.000 1.008 322 K CA 1.345 57.443 56.287 -0.315 0.000 0.740 322 K CB -2.150 30.151 32.500 -0.332 0.000 1.273 322 K HN 0.919 nan 8.250 nan 0.000 0.477 323 S N -2.623 113.024 115.700 -0.088 0.000 3.011 323 S HA -0.244 4.226 4.470 0.000 0.000 0.278 323 S C 0.270 174.807 174.600 -0.104 0.000 1.300 323 S CA 1.849 60.006 58.200 -0.072 0.000 1.248 323 S CB -0.632 62.530 63.200 -0.063 0.000 1.517 323 S HN 0.556 nan 8.310 nan 0.000 0.685 324 K N 1.491 121.807 120.400 -0.140 0.000 2.298 324 K HA 0.313 4.633 4.320 0.000 0.000 0.280 324 K C 0.270 176.577 176.600 -0.488 0.000 1.032 324 K CA -0.073 56.042 56.287 -0.287 0.000 0.958 324 K CB 0.633 32.941 32.500 -0.319 0.000 0.978 324 K HN 0.355 nan 8.250 nan 0.000 0.472 325 Q N 3.072 122.597 119.800 -0.457 0.000 2.241 325 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 325 Q C -1.347 174.307 176.000 -0.577 0.000 0.917 325 Q CA -0.546 55.025 55.803 -0.386 0.000 0.919 325 Q CB 0.638 29.276 28.738 -0.167 0.000 1.237 325 Q HN 0.353 nan 8.270 nan 0.000 0.434 326 F N 1.126 121.105 119.950 0.049 0.000 2.538 326 F HA 0.390 4.917 4.527 0.000 0.000 0.325 326 F C 0.489 176.308 175.800 0.032 0.000 1.066 326 F CA -0.827 57.203 58.000 0.051 0.000 0.946 326 F CB 1.614 40.657 39.000 0.072 0.000 1.199 326 F HN 0.827 nan 8.300 nan 0.000 0.473 327 C N 0.474 119.911 119.300 0.228 0.000 4.617 327 C HA -0.213 4.247 4.460 0.000 0.000 0.260 327 C C 2.262 177.295 174.990 0.072 0.000 1.288 327 C CA 0.386 59.484 59.018 0.132 0.000 1.668 327 C CB -2.475 25.337 27.740 0.120 0.000 1.518 327 C HN 1.005 nan 8.230 nan 0.000 0.708 328 K N 2.149 122.583 120.400 0.056 0.000 2.103 328 K HA -0.011 4.309 4.320 0.000 0.000 0.207 328 K C 1.852 178.468 176.600 0.026 0.000 1.048 328 K CA 2.322 58.625 56.287 0.026 0.000 0.930 328 K CB -0.674 31.832 32.500 0.011 0.000 0.716 328 K HN 0.680 nan 8.250 nan 0.000 0.444 329 G N -1.481 107.340 108.800 0.035 0.000 2.650 329 G HA2 0.131 4.091 3.960 0.000 0.000 0.214 329 G HA3 0.131 4.091 3.960 0.000 0.000 0.214 329 G C 0.209 175.125 174.900 0.027 0.000 1.136 329 G CA 0.454 45.572 45.100 0.029 0.000 0.789 329 G HN 0.384 nan 8.290 nan 0.000 0.536 330 A N 0.675 123.515 122.820 0.032 0.000 3.422 330 A HA 0.608 4.928 4.320 0.000 0.000 0.271 330 A C -2.717 174.883 177.584 0.027 0.000 1.104 330 A CA -0.837 51.216 52.037 0.027 0.000 0.899 330 A CB 1.126 20.145 19.000 0.032 0.000 1.309 330 A HN 0.137 nan 8.150 nan 0.000 0.580 331 P HA 0.418 nan 4.420 nan 0.000 0.276 331 P C 0.637 177.927 177.300 -0.017 0.000 1.261 331 P CA 0.156 63.255 63.100 -0.002 0.000 0.800 331 P CB 0.918 32.608 31.700 -0.015 0.000 1.066 332 G N 1.056 109.829 108.800 -0.045 0.000 2.527 332 G HA2 0.325 4.285 3.960 0.000 0.000 0.248 332 G HA3 0.325 4.285 3.960 0.000 0.000 0.248 332 G C -0.420 174.439 174.900 -0.068 0.000 1.231 332 G CA -0.635 44.432 45.100 -0.055 0.000 0.838 332 G HN 0.399 nan 8.290 nan 0.000 0.570 333 R N 0.601 121.078 120.500 -0.037 0.000 2.409 333 R HA 0.294 4.634 4.340 0.000 0.000 0.313 333 R C -1.625 174.672 176.300 -0.005 0.000 0.953 333 R CA -0.570 55.513 56.100 -0.028 0.000 0.849 333 R CB 1.870 32.154 30.300 -0.028 0.000 1.171 333 R HN 0.449 nan 8.270 nan 0.000 0.458 334 F N 3.328 123.179 119.950 -0.165 0.000 2.444 334 F HA 0.372 4.899 4.527 0.000 0.000 0.342 334 F C -0.579 175.144 175.800 -0.128 0.000 1.121 334 F CA -0.883 57.013 58.000 -0.173 0.000 0.997 334 F CB 1.412 40.271 39.000 -0.235 0.000 1.130 334 F HN 0.103 nan 8.300 nan 0.000 0.454 335 V N 7.331 126.775 119.914 -0.784 0.000 2.333 335 V HA 0.183 4.303 4.120 0.000 0.000 0.274 335 V C -0.589 175.134 176.094 -0.618 0.000 1.028 335 V CA -0.688 61.323 62.300 -0.482 0.000 0.851 335 V CB 0.133 31.758 31.823 -0.330 0.000 1.000 335 V HN 0.587 nan 8.190 nan 0.000 0.456 336 Y N 2.719 122.934 120.300 -0.142 0.000 2.359 336 Y HA 0.408 4.958 4.550 0.000 0.000 0.330 336 Y C 1.087 176.971 175.900 -0.027 0.000 1.143 336 Y CA 0.322 58.419 58.100 -0.006 0.000 1.318 336 Y CB 1.106 39.663 38.460 0.161 0.000 1.234 336 Y HN 0.560 nan 8.280 nan 0.000 0.522 337 T N 2.639 117.284 114.554 0.153 0.000 2.861 337 T HA 0.647 4.997 4.350 0.000 0.000 0.287 337 T C -0.323 174.564 174.700 0.311 0.000 1.003 337 T CA -0.896 61.284 62.100 0.134 0.000 0.977 337 T CB 1.273 70.106 68.868 -0.057 0.000 0.996 337 T HN 0.775 nan 8.240 nan 0.000 0.448 338 A N 2.985 125.944 122.820 0.230 0.000 2.425 338 A HA 0.546 4.866 4.320 0.000 0.000 0.242 338 A C 0.322 178.026 177.584 0.201 0.000 1.077 338 A CA -0.384 51.765 52.037 0.186 0.000 0.781 338 A CB -0.178 18.883 19.000 0.100 0.000 1.020 338 A HN 0.866 nan 8.150 nan 0.000 0.494 339 L N 1.951 123.182 121.223 0.012 0.000 2.456 339 L HA 0.076 4.416 4.340 0.000 0.000 0.272 339 L C 0.963 177.678 176.870 -0.259 0.000 1.189 339 L CA -0.185 54.455 54.840 -0.334 0.000 0.846 339 L CB 0.125 41.946 42.059 -0.397 0.000 1.111 339 L HN 0.953 nan 8.230 nan 0.000 0.475 340 N N 0.877 119.330 118.700 -0.411 0.000 2.948 340 N HA 0.160 4.900 4.740 0.000 0.000 0.323 340 N C -0.354 175.017 175.510 -0.233 0.000 1.374 340 N CA -0.480 52.448 53.050 -0.203 0.000 0.765 340 N CB 0.603 39.047 38.487 -0.071 0.000 1.152 340 N HN 0.383 nan 8.380 nan 0.000 0.528 341 E N 1.112 121.226 120.200 -0.145 0.000 2.398 341 E HA 0.175 4.525 4.350 0.000 0.000 0.263 341 E C -1.963 174.550 176.600 -0.146 0.000 1.046 341 E CA -1.149 55.183 56.400 -0.112 0.000 0.908 341 E CB -0.111 29.556 29.700 -0.055 0.000 0.963 341 E HN 0.468 nan 8.360 nan 0.000 0.431 342 P HA 0.003 nan 4.420 nan 0.000 0.268 342 P C -0.309 176.981 177.300 -0.017 0.000 1.204 342 P CA 0.035 63.106 63.100 -0.049 0.000 0.768 342 P CB 0.441 32.128 31.700 -0.023 0.000 0.842 343 T N -0.647 113.927 114.554 0.034 0.000 2.940 343 T HA 0.362 4.712 4.350 0.000 0.000 0.288 343 T C 1.511 176.253 174.700 0.070 0.000 1.045 343 T CA -0.915 61.222 62.100 0.062 0.000 1.018 343 T CB 0.833 69.768 68.868 0.111 0.000 1.151 343 T HN 0.055 nan 8.240 nan 0.000 0.529 344 I N 0.912 121.524 120.570 0.069 0.000 2.163 344 I HA -0.143 4.027 4.170 0.000 0.000 0.243 344 I C 1.961 178.174 176.117 0.160 0.000 1.085 344 I CA 1.614 62.952 61.300 0.063 0.000 1.347 344 I CB -1.208 36.873 38.000 0.133 0.000 1.044 344 I HN 0.695 nan 8.210 nan 0.000 0.408 345 D N -0.318 120.223 120.400 0.235 0.000 2.144 345 D HA -0.221 4.419 4.640 0.000 0.000 0.200 345 D C 2.106 178.575 176.300 0.282 0.000 0.978 345 D CA 1.062 55.238 54.000 0.293 0.000 0.833 345 D CB -0.421 40.530 40.800 0.252 0.000 0.961 345 D HN 0.340 nan 8.370 nan 0.000 0.470 346 Y N 1.560 121.927 120.300 0.112 0.000 2.200 346 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 346 Y C 2.322 178.228 175.900 0.009 0.000 1.137 346 Y CA 1.705 59.840 58.100 0.059 0.000 1.163 346 Y CB -0.558 37.855 38.460 -0.078 0.000 0.988 346 Y HN -0.045 nan 8.280 nan 0.000 0.518 347 G N -0.632 108.103 108.800 -0.109 0.000 2.440 347 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 347 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 347 G C 1.524 176.271 174.900 -0.254 0.000 1.154 347 G CA 0.977 45.917 45.100 -0.266 0.000 0.767 347 G HN 0.396 nan 8.290 nan 0.000 0.552 348 F N 0.754 120.661 119.950 -0.072 0.000 2.171 348 F HA -0.022 4.505 4.527 0.000 0.000 0.300 348 F C 2.859 178.612 175.800 -0.079 0.000 1.090 348 F CA 1.420 59.386 58.000 -0.057 0.000 1.293 348 F CB -0.488 38.504 39.000 -0.015 0.000 1.013 348 F HN 0.210 nan 8.300 nan 0.000 0.486 349 Q N 0.357 120.211 119.800 0.089 0.000 2.084 349 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 349 Q C 2.336 178.282 176.000 -0.090 0.000 0.978 349 Q CA 1.558 57.374 55.803 0.021 0.000 0.844 349 Q CB -0.020 28.757 28.738 0.065 0.000 0.898 349 Q HN 0.349 nan 8.270 nan 0.000 0.426 350 R N -0.069 120.273 120.500 -0.263 0.000 2.073 350 R HA -0.114 4.227 4.340 0.000 0.000 0.234 350 R C 2.462 178.692 176.300 -0.118 0.000 1.134 350 R CA 1.485 57.433 56.100 -0.252 0.000 0.952 350 R CB -0.329 29.747 30.300 -0.372 0.000 0.850 350 R HN 0.299 nan 8.270 nan 0.000 0.433 351 L N 0.369 121.543 121.223 -0.081 0.000 2.083 351 L HA -0.199 4.141 4.340 0.000 0.000 0.209 351 L C 2.657 179.526 176.870 -0.001 0.000 1.083 351 L CA 1.077 55.901 54.840 -0.026 0.000 0.752 351 L CB -0.388 41.679 42.059 0.013 0.000 0.899 351 L HN 0.171 nan 8.230 nan 0.000 0.433 352 Q N 0.867 120.679 119.800 0.020 0.000 2.152 352 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 352 Q C 2.133 178.122 176.000 -0.017 0.000 0.985 352 Q CA 1.875 57.682 55.803 0.007 0.000 0.863 352 Q CB -0.130 28.618 28.738 0.016 0.000 0.904 352 Q HN 0.299 nan 8.270 nan 0.000 0.422 353 K N -0.923 119.463 120.400 -0.023 0.000 2.155 353 K HA -0.072 4.248 4.320 0.000 0.000 0.203 353 K C 1.359 177.943 176.600 -0.028 0.000 1.052 353 K CA 1.445 57.716 56.287 -0.027 0.000 0.948 353 K CB 0.242 32.727 32.500 -0.025 0.000 0.728 353 K HN 0.288 nan 8.250 nan 0.000 0.448 354 V N -1.448 118.449 119.914 -0.029 0.000 3.605 354 V HA 0.268 4.388 4.120 0.000 0.000 0.284 354 V C 0.727 176.809 176.094 -0.019 0.000 1.386 354 V CA -0.595 61.691 62.300 -0.023 0.000 1.053 354 V CB -0.013 31.795 31.823 -0.024 0.000 0.857 354 V HN -0.025 nan 8.190 nan 0.000 0.436 355 I N 2.927 123.484 120.570 -0.021 0.000 2.618 355 I HA 0.273 4.443 4.170 0.000 0.000 0.284 355 I C -2.119 173.982 176.117 -0.027 0.000 1.146 355 I CA -1.601 59.686 61.300 -0.022 0.000 1.425 355 I CB 0.645 38.630 38.000 -0.025 0.000 1.383 355 I HN 0.152 nan 8.210 nan 0.000 0.562 356 P HA 0.138 nan 4.420 nan 0.000 0.266 356 P C -0.568 176.716 177.300 -0.028 0.000 1.195 356 P CA 0.058 63.170 63.100 0.021 0.000 0.768 356 P CB 0.514 32.266 31.700 0.087 0.000 0.838 357 R N 1.956 122.460 120.500 0.007 0.000 2.598 357 R HA 0.477 4.817 4.340 0.000 0.000 0.279 357 R C 0.085 176.474 176.300 0.148 0.000 0.984 357 R CA -0.612 55.468 56.100 -0.034 0.000 0.999 357 R CB 1.073 31.355 30.300 -0.029 0.000 1.114 357 R HN 0.656 nan 8.270 nan 0.000 0.493 358 H N 0.904 119.967 119.070 -0.012 0.000 2.616 358 H HA 0.290 4.846 4.556 0.000 0.000 0.353 358 H C -2.138 173.182 175.328 -0.012 0.000 1.170 358 H CA -2.554 53.487 56.048 -0.011 0.000 1.212 358 H CB 1.666 31.422 29.762 -0.009 0.000 1.653 358 H HN 0.293 nan 8.280 nan 0.000 0.537 359 P HA -0.013 nan 4.420 nan 0.000 0.264 359 P C 0.785 178.118 177.300 0.054 0.000 1.193 359 P CA 1.043 64.176 63.100 0.055 0.000 0.763 359 P CB 0.384 32.102 31.700 0.029 0.000 0.810 360 G N 1.680 110.499 108.800 0.031 0.000 2.157 360 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 360 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 360 G C -0.051 174.859 174.900 0.016 0.000 0.982 360 G CA -0.399 44.715 45.100 0.022 0.000 0.650 360 G HN 0.490 nan 8.290 nan 0.000 0.527 361 D N 1.831 122.238 120.400 0.012 0.000 2.372 361 D HA 0.458 5.098 4.640 0.000 0.000 0.243 361 D C -1.103 175.184 176.300 -0.022 0.000 1.121 361 D CA -0.676 53.314 54.000 -0.017 0.000 0.898 361 D CB 0.929 41.702 40.800 -0.046 0.000 1.202 361 D HN 0.236 nan 8.370 nan 0.000 0.428 362 P HA 0.038 nan 4.420 nan 0.000 0.272 362 P C 0.570 177.848 177.300 -0.037 0.000 1.230 362 P CA -0.232 62.851 63.100 -0.028 0.000 0.788 362 P CB 0.980 32.663 31.700 -0.029 0.000 0.949 363 E N 0.638 120.816 120.200 -0.036 0.000 2.153 363 E HA -0.164 4.186 4.350 0.000 0.000 0.194 363 E C 0.419 176.989 176.600 -0.050 0.000 0.988 363 E CA 0.805 57.176 56.400 -0.048 0.000 0.811 363 E CB 0.224 29.894 29.700 -0.051 0.000 0.746 363 E HN 0.291 nan 8.360 nan 0.000 0.466 364 R N 0.688 121.163 120.500 -0.043 0.000 2.360 364 R HA 0.323 4.663 4.340 0.000 0.000 0.318 364 R C -0.835 175.436 176.300 -0.049 0.000 0.950 364 R CA -0.488 55.586 56.100 -0.044 0.000 0.837 364 R CB 0.925 31.203 30.300 -0.036 0.000 1.165 364 R HN 0.026 nan 8.270 nan 0.000 0.458 365 L N 5.964 127.155 121.223 -0.053 0.000 2.426 365 L HA 0.325 4.665 4.340 0.000 0.000 0.271 365 L C -1.883 174.947 176.870 -0.067 0.000 1.169 365 L CA -1.921 52.883 54.840 -0.060 0.000 0.836 365 L CB 0.551 42.572 42.059 -0.064 0.000 1.112 365 L HN 0.381 nan 8.230 nan 0.000 0.465 366 P HA 0.058 nan 4.420 nan 0.000 0.269 366 P C 0.061 177.291 177.300 -0.118 0.000 1.215 366 P CA -0.429 62.616 63.100 -0.091 0.000 0.780 366 P CB 0.547 32.207 31.700 -0.067 0.000 0.898 367 K N 2.060 122.332 120.400 -0.213 0.000 2.063 367 K HA -0.197 4.123 4.320 0.000 0.000 0.208 367 K C 1.586 178.140 176.600 -0.076 0.000 1.048 367 K CA 1.933 58.019 56.287 -0.335 0.000 0.928 367 K CB -0.549 31.576 32.500 -0.624 0.000 0.713 367 K HN 0.640 nan 8.250 nan 0.000 0.442 368 E N 0.471 120.639 120.200 -0.053 0.000 2.150 368 E HA -0.099 4.251 4.350 0.000 0.000 0.193 368 E C 1.997 178.610 176.600 0.020 0.000 0.985 368 E CA 0.942 57.347 56.400 0.008 0.000 0.814 368 E CB -0.354 29.342 29.700 -0.006 0.000 0.752 368 E HN -0.068 nan 8.360 nan 0.000 0.466 369 V N 1.573 121.484 119.914 -0.005 0.000 2.407 369 V HA -0.181 3.939 4.120 0.000 0.000 0.245 369 V C 2.336 178.433 176.094 0.005 0.000 1.041 369 V CA 1.224 63.518 62.300 -0.011 0.000 1.040 369 V CB -0.473 31.326 31.823 -0.040 0.000 0.671 369 V HN 0.256 nan 8.190 nan 0.000 0.455 370 L N -0.555 120.685 121.223 0.028 0.000 2.051 370 L HA -0.269 4.071 4.340 0.000 0.000 0.214 370 L C 2.410 179.337 176.870 0.096 0.000 1.076 370 L CA 1.758 56.644 54.840 0.077 0.000 0.758 370 L CB -0.611 41.552 42.059 0.173 0.000 0.890 370 L HN 0.314 nan 8.230 nan 0.000 0.433 371 L N -0.562 120.741 121.223 0.134 0.000 2.109 371 L HA -0.176 4.164 4.340 0.000 0.000 0.207 371 L C 2.733 179.637 176.870 0.057 0.000 1.086 371 L CA 1.029 55.933 54.840 0.107 0.000 0.760 371 L CB -0.429 41.715 42.059 0.141 0.000 0.910 371 L HN 0.260 nan 8.230 nan 0.000 0.437 372 K N 0.582 121.011 120.400 0.048 0.000 2.026 372 K HA -0.195 4.125 4.320 0.000 0.000 0.208 372 K C 2.276 178.894 176.600 0.030 0.000 1.048 372 K CA 1.435 57.743 56.287 0.034 0.000 0.929 372 K CB 0.026 32.542 32.500 0.027 0.000 0.713 372 K HN 0.202 nan 8.250 nan 0.000 0.439 373 R N -0.088 120.426 120.500 0.023 0.000 2.075 373 R HA -0.053 4.287 4.340 0.000 0.000 0.232 373 R C 2.449 178.763 176.300 0.023 0.000 1.126 373 R CA 1.092 57.205 56.100 0.022 0.000 0.963 373 R CB -0.316 29.980 30.300 -0.008 0.000 0.858 373 R HN 0.260 nan 8.270 nan 0.000 0.435 374 A N 1.418 124.250 122.820 0.020 0.000 1.902 374 A HA -0.114 4.206 4.320 0.000 0.000 0.217 374 A C 2.382 179.978 177.584 0.019 0.000 1.181 374 A CA 1.698 53.743 52.037 0.014 0.000 0.623 374 A CB -0.615 18.387 19.000 0.002 0.000 0.818 374 A HN 0.388 nan 8.150 nan 0.000 0.443 375 A N 0.009 122.843 122.820 0.023 0.000 1.902 375 A HA -0.176 4.144 4.320 0.000 0.000 0.217 375 A C 1.763 179.363 177.584 0.028 0.000 1.181 375 A CA 1.866 53.918 52.037 0.026 0.000 0.623 375 A CB -0.607 18.408 19.000 0.026 0.000 0.818 375 A HN 0.460 nan 8.150 nan 0.000 0.443 376 D N 0.229 120.646 120.400 0.028 0.000 2.116 376 D HA -0.160 4.480 4.640 0.000 0.000 0.193 376 D C 1.921 178.233 176.300 0.020 0.000 0.998 376 D CA 1.341 55.357 54.000 0.026 0.000 0.836 376 D CB -0.403 40.417 40.800 0.035 0.000 0.951 376 D HN 0.470 nan 8.370 nan 0.000 0.449 377 L N 0.202 121.437 121.223 0.021 0.000 2.056 377 L HA -0.123 4.217 4.340 0.000 0.000 0.207 377 L C 2.524 179.401 176.870 0.012 0.000 1.078 377 L CA 0.542 55.389 54.840 0.012 0.000 0.749 377 L CB -0.274 41.794 42.059 0.014 0.000 0.901 377 L HN -0.057 nan 8.230 nan 0.000 0.433 378 V N -0.489 119.446 119.914 0.034 0.000 2.548 378 V HA -0.204 3.916 4.120 0.000 0.000 0.249 378 V C 2.267 178.406 176.094 0.075 0.000 1.055 378 V CA 1.442 63.788 62.300 0.075 0.000 1.065 378 V CB -0.415 31.464 31.823 0.093 0.000 0.681 378 V HN 0.424 nan 8.190 nan 0.000 0.462 379 E N 0.516 120.744 120.200 0.047 0.000 2.150 379 E HA -0.147 4.203 4.350 0.000 0.000 0.193 379 E C 2.262 178.864 176.600 0.003 0.000 0.985 379 E CA 1.175 57.598 56.400 0.038 0.000 0.814 379 E CB -0.269 29.448 29.700 0.028 0.000 0.752 379 E HN 0.601 nan 8.360 nan 0.000 0.466 380 A N 0.497 123.307 122.820 -0.018 0.000 2.067 380 A HA -0.082 4.238 4.320 0.000 0.000 0.219 380 A C 1.983 179.498 177.584 -0.114 0.000 1.158 380 A CA 0.799 52.807 52.037 -0.049 0.000 0.661 380 A CB -0.219 18.758 19.000 -0.039 0.000 0.801 380 A HN 0.121 nan 8.150 nan 0.000 0.452 381 L N -3.448 117.673 121.223 -0.169 0.000 2.200 381 L HA 0.057 4.397 4.340 0.000 0.000 0.200 381 L C 1.779 178.280 176.870 -0.615 0.000 1.072 381 L CA 1.017 55.588 54.840 -0.450 0.000 0.787 381 L CB -0.143 41.570 42.059 -0.575 0.000 0.957 381 L HN 0.470 nan 8.230 nan 0.000 0.459 382 Y N -0.729 119.568 120.300 -0.006 0.000 2.499 382 Y HA 0.317 4.867 4.550 0.000 0.000 0.253 382 Y C 1.419 177.316 175.900 -0.005 0.000 1.105 382 Y CA -0.649 57.448 58.100 -0.006 0.000 1.240 382 Y CB 0.504 38.959 38.460 -0.008 0.000 1.289 382 Y HN -0.008 nan 8.280 nan 0.000 0.534 383 G N 3.106 111.965 108.800 0.099 0.000 2.313 383 G HA2 0.235 4.195 3.960 0.000 0.000 0.250 383 G HA3 0.235 4.195 3.960 0.000 0.000 0.250 383 G C 0.643 175.568 174.900 0.042 0.000 1.281 383 G CA -0.578 44.560 45.100 0.062 0.000 0.917 383 G HN -0.007 nan 8.290 nan 0.000 0.501 384 M N 0.000 119.625 119.600 0.042 0.000 2.572 384 M HA 0.000 4.480 4.480 0.000 0.000 0.227 384 M CA 0.000 55.319 55.300 0.032 0.000 0.988 384 M CB 0.000 32.617 32.600 0.028 0.000 1.302 384 M HN 0.000 nan 8.290 nan 0.000 0.411