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 1znk_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.076 0.000 1.382 1 E CA 0.000 56.460 56.400 0.100 0.000 0.976 1 E CB 0.000 29.773 29.700 0.122 0.000 0.812 2 E N 0.315 120.547 120.200 0.053 0.000 2.299 2 E HA 0.860 5.210 4.350 -0.000 0.000 0.265 2 E C -0.967 175.634 176.600 0.002 0.000 0.911 2 E CA -1.169 55.214 56.400 -0.027 0.000 0.789 2 E CB 2.250 31.977 29.700 0.045 0.000 1.246 2 E HN 0.702 nan 8.360 nan 0.000 0.427 3 A N 0.947 123.722 122.820 -0.073 0.000 2.593 3 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 3 A C -1.239 176.354 177.584 0.015 0.000 1.126 3 A CA -0.622 51.450 52.037 0.058 0.000 0.695 3 A CB 2.091 21.248 19.000 0.262 0.000 1.290 3 A HN 0.365 nan 8.150 nan 0.000 0.414 4 S N -0.741 114.965 115.700 0.010 0.000 2.532 4 S HA 0.502 4.971 4.470 -0.000 0.000 0.301 4 S C 1.232 175.584 174.600 -0.413 0.000 1.083 4 S CA 0.251 58.375 58.200 -0.128 0.000 1.025 4 S CB 1.416 64.580 63.200 -0.059 0.000 1.056 4 S HN 1.760 nan 8.310 nan 0.000 0.494 5 S N 2.141 117.368 115.700 -0.789 0.000 2.447 5 S HA -0.112 4.357 4.470 -0.000 0.000 0.233 5 S C 1.544 175.834 174.600 -0.518 0.000 1.006 5 S CA 1.543 58.892 58.200 -1.417 0.000 0.957 5 S CB -1.061 61.583 63.200 -0.928 0.000 0.773 5 S HN 0.928 nan 8.310 nan 0.000 0.507 6 T N -1.511 112.888 114.554 -0.258 0.000 3.129 6 T HA 0.379 4.729 4.350 -0.000 0.000 0.251 6 T C 0.906 175.582 174.700 -0.039 0.000 1.117 6 T CA 0.113 62.148 62.100 -0.107 0.000 1.034 6 T CB -0.282 68.543 68.868 -0.071 0.000 0.968 6 T HN 0.440 nan 8.240 nan 0.000 0.526 7 G N 0.691 109.478 108.800 -0.021 0.000 2.507 7 G HA2 0.429 4.389 3.960 -0.000 0.000 0.271 7 G HA3 0.429 4.389 3.960 -0.000 0.000 0.271 7 G C 0.591 175.555 174.900 0.107 0.000 1.189 7 G CA -0.886 44.244 45.100 0.049 0.000 0.859 7 G HN 0.087 nan 8.290 nan 0.000 0.542 8 R N -0.169 120.385 120.500 0.089 0.000 2.152 8 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 8 R C 2.179 178.554 176.300 0.124 0.000 1.117 8 R CA 1.791 57.947 56.100 0.093 0.000 0.981 8 R CB -0.311 30.027 30.300 0.063 0.000 0.870 8 R HN 0.832 nan 8.270 nan 0.000 0.451 9 N N -1.356 117.431 118.700 0.146 0.000 2.322 9 N HA -0.055 4.685 4.740 -0.000 0.000 0.194 9 N C -0.329 175.329 175.510 0.248 0.000 1.126 9 N CA -0.465 52.680 53.050 0.158 0.000 0.845 9 N CB -0.028 38.540 38.487 0.135 0.000 0.976 9 N HN -0.036 nan 8.380 nan 0.000 0.475 10 F N 2.683 122.700 119.950 0.113 0.000 2.572 10 F HA 0.101 4.628 4.527 -0.000 0.000 0.370 10 F C 0.123 176.016 175.800 0.155 0.000 1.103 10 F CA -0.521 57.581 58.000 0.170 0.000 1.286 10 F CB 0.391 39.474 39.000 0.140 0.000 1.105 10 F HN 0.073 nan 8.300 nan 0.000 0.583 11 N N 5.744 124.203 118.700 -0.401 0.000 2.696 11 N HA 0.191 4.931 4.740 -0.000 0.000 0.246 11 N C 0.567 175.596 175.510 -0.802 0.000 1.057 11 N CA -0.431 52.331 53.050 -0.481 0.000 0.867 11 N CB 1.106 39.360 38.487 -0.389 0.000 1.141 11 N HN 0.654 nan 8.380 nan 0.000 0.517 12 V N 3.428 122.845 119.914 -0.828 0.000 2.469 12 V HA -0.213 3.906 4.120 -0.000 0.000 0.251 12 V C 1.739 177.689 176.094 -0.240 0.000 1.064 12 V CA 1.994 63.957 62.300 -0.562 0.000 1.066 12 V CB -0.265 31.527 31.823 -0.053 0.000 0.667 12 V HN 0.688 nan 8.190 nan 0.000 0.461 13 E N -0.528 119.545 120.200 -0.212 0.000 2.209 13 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 13 E C 2.039 178.543 176.600 -0.160 0.000 0.993 13 E CA 1.125 57.441 56.400 -0.141 0.000 0.819 13 E CB -0.130 29.491 29.700 -0.132 0.000 0.745 13 E HN 0.598 nan 8.360 nan 0.000 0.477 14 K N 0.692 120.922 120.400 -0.284 0.000 2.504 14 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 14 K C 1.869 178.495 176.600 0.044 0.000 1.036 14 K CA 0.522 56.628 56.287 -0.302 0.000 0.984 14 K CB 0.001 31.953 32.500 -0.912 0.000 0.788 14 K HN 0.339 nan 8.250 nan 0.000 0.488 15 I N -2.421 118.245 120.570 0.158 0.000 3.883 15 I HA 0.094 4.264 4.170 -0.000 0.000 0.326 15 I C 0.174 176.503 176.117 0.354 0.000 1.283 15 I CA -0.615 60.926 61.300 0.403 0.000 1.161 15 I CB -0.202 37.985 38.000 0.311 0.000 1.012 15 I HN -0.134 nan 8.210 nan 0.000 0.421 16 N N 2.120 120.890 118.700 0.117 0.000 2.441 16 N HA 0.447 5.187 4.740 -0.000 0.000 0.251 16 N C 0.407 175.894 175.510 -0.038 0.000 1.242 16 N CA 1.803 54.863 53.050 0.016 0.000 0.898 16 N CB 0.589 39.036 38.487 -0.066 0.000 1.100 16 N HN 0.647 nan 8.380 nan 0.000 0.443 17 G N 1.225 109.940 108.800 -0.142 0.000 2.384 17 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.204 17 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.204 17 G C -1.036 173.703 174.900 -0.269 0.000 1.237 17 G CA -0.472 44.483 45.100 -0.243 0.000 1.060 17 G HN 0.804 nan 8.290 nan 0.000 0.514 18 E N -0.342 119.642 120.200 -0.359 0.000 2.376 18 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 18 E C -0.803 175.419 176.600 -0.629 0.000 1.009 18 E CA -0.117 56.064 56.400 -0.365 0.000 0.902 18 E CB 0.361 29.906 29.700 -0.258 0.000 0.972 18 E HN 0.433 nan 8.360 nan 0.000 0.439 19 W N 1.848 123.003 121.300 -0.241 0.000 3.118 19 W HA 0.355 5.015 4.660 -0.000 0.000 0.328 19 W C -0.595 175.704 176.519 -0.366 0.000 1.239 19 W CA -0.703 56.544 57.345 -0.164 0.000 1.176 19 W CB 1.527 30.899 29.460 -0.148 0.000 1.433 19 W HN 0.448 nan 8.180 nan 0.000 0.562 20 H N 0.372 119.687 119.070 0.409 0.000 2.806 20 H HA 0.307 4.863 4.556 -0.001 0.000 0.367 20 H C -0.891 174.654 175.328 0.361 0.000 1.136 20 H CA -0.807 55.427 56.048 0.309 0.000 1.178 20 H CB 2.199 32.086 29.762 0.208 0.000 1.718 20 H HN 0.090 nan 8.280 nan 0.000 0.540 21 T N 3.864 118.669 114.554 0.419 0.000 2.779 21 T HA 0.084 4.434 4.350 -0.000 0.000 0.296 21 T C 1.510 176.265 174.700 0.091 0.000 0.938 21 T CA -0.244 61.970 62.100 0.190 0.000 1.119 21 T CB 0.231 69.154 68.868 0.093 0.000 0.891 21 T HN 0.350 nan 8.240 nan 0.000 0.526 22 I N 2.908 123.411 120.570 -0.111 0.000 2.947 22 I HA 0.364 4.534 4.170 -0.000 0.000 0.263 22 I C 0.756 176.778 176.117 -0.159 0.000 1.130 22 I CA 0.722 61.969 61.300 -0.088 0.000 1.448 22 I CB -0.195 37.739 38.000 -0.110 0.000 1.222 22 I HN 0.508 nan 8.210 nan 0.000 0.453 23 I N 1.231 121.596 120.570 -0.343 0.000 2.722 23 I HA 0.369 4.538 4.170 -0.000 0.000 0.295 23 I C -1.099 174.844 176.117 -0.290 0.000 1.161 23 I CA -0.453 60.689 61.300 -0.264 0.000 1.032 23 I CB 3.239 41.073 38.000 -0.278 0.000 1.244 23 I HN -0.161 nan 8.210 nan 0.000 0.421 24 L N 4.152 125.320 121.223 -0.092 0.000 2.341 24 L HA 0.934 5.274 4.340 -0.000 0.000 0.267 24 L C -0.489 176.439 176.870 0.096 0.000 1.009 24 L CA -0.637 54.188 54.840 -0.025 0.000 0.819 24 L CB 2.164 44.181 42.059 -0.069 0.000 1.323 24 L HN 0.737 nan 8.230 nan 0.000 0.425 25 A N 1.391 124.290 122.820 0.132 0.000 2.515 25 A HA 0.843 5.162 4.320 -0.000 0.000 0.298 25 A C -1.109 176.502 177.584 0.046 0.000 1.059 25 A CA -0.480 51.609 52.037 0.088 0.000 0.698 25 A CB 2.201 21.247 19.000 0.078 0.000 1.289 25 A HN 0.509 nan 8.150 nan 0.000 0.404 26 S N -0.256 115.450 115.700 0.011 0.000 2.537 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 26 S C -0.715 173.879 174.600 -0.010 0.000 1.148 26 S CA 0.079 58.283 58.200 0.006 0.000 0.868 26 S CB 1.293 64.452 63.200 -0.069 0.000 1.115 26 S HN 0.889 nan 8.310 nan 0.000 0.461 27 D N 2.163 122.579 120.400 0.028 0.000 2.349 27 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 27 D C 0.034 176.315 176.300 -0.032 0.000 1.029 27 D CA 0.412 54.420 54.000 0.013 0.000 0.879 27 D CB 0.004 40.832 40.800 0.048 0.000 0.906 27 D HN 0.339 nan 8.370 nan 0.000 0.528 28 K N 0.646 120.973 120.400 -0.122 0.000 2.687 28 K HA 0.256 4.576 4.320 -0.000 0.000 0.197 28 K C 0.568 177.006 176.600 -0.270 0.000 1.049 28 K CA -0.463 55.684 56.287 -0.233 0.000 1.030 28 K CB 1.390 33.638 32.500 -0.419 0.000 1.261 28 K HN -0.135 nan 8.250 nan 0.000 0.565 29 R N 1.908 122.318 120.500 -0.151 0.000 2.139 29 R HA -0.210 4.129 4.340 -0.000 0.000 0.243 29 R C 1.553 177.780 176.300 -0.122 0.000 1.145 29 R CA 2.230 58.261 56.100 -0.115 0.000 0.976 29 R CB 0.187 30.448 30.300 -0.065 0.000 0.866 29 R HN 0.605 nan 8.270 nan 0.000 0.449 30 E N 0.102 120.221 120.200 -0.135 0.000 2.209 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 30 E C 1.261 177.792 176.600 -0.116 0.000 0.993 30 E CA 0.904 57.241 56.400 -0.105 0.000 0.819 30 E CB -0.068 29.574 29.700 -0.096 0.000 0.745 30 E HN 0.153 nan 8.360 nan 0.000 0.477 31 K N 1.021 121.284 120.400 -0.229 0.000 2.283 31 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 31 K C 2.103 178.698 176.600 -0.008 0.000 1.048 31 K CA 1.200 57.367 56.287 -0.200 0.000 0.948 31 K CB -0.055 32.033 32.500 -0.687 0.000 0.742 31 K HN 0.559 nan 8.250 nan 0.000 0.458 32 I N -2.686 117.857 120.570 -0.045 0.000 4.081 32 I HA 0.246 4.416 4.170 -0.000 0.000 0.333 32 I C 0.146 176.259 176.117 -0.007 0.000 1.413 32 I CA -0.526 60.772 61.300 -0.003 0.000 1.110 32 I CB 0.316 38.308 38.000 -0.013 0.000 1.082 32 I HN -0.199 nan 8.210 nan 0.000 0.402 33 E N 1.761 121.957 120.200 -0.008 0.000 2.405 33 E HA 0.047 4.396 4.350 -0.000 0.000 0.253 33 E C 0.243 176.862 176.600 0.031 0.000 1.257 33 E CA -0.268 56.137 56.400 0.008 0.000 0.960 33 E CB 0.711 30.409 29.700 -0.003 0.000 1.077 33 E HN 0.116 nan 8.360 nan 0.000 0.512 34 D N 0.423 120.849 120.400 0.043 0.000 2.242 34 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 34 D C 0.543 176.881 176.300 0.064 0.000 1.012 34 D CA 1.831 55.869 54.000 0.062 0.000 0.875 34 D CB -0.144 40.688 40.800 0.052 0.000 0.922 34 D HN 0.345 nan 8.370 nan 0.000 0.448 35 N N -0.741 117.987 118.700 0.046 0.000 2.238 35 N HA 0.252 4.991 4.740 -0.000 0.000 0.222 35 N C 0.235 175.772 175.510 0.045 0.000 1.133 35 N CA -0.249 52.829 53.050 0.047 0.000 0.854 35 N CB 1.234 39.742 38.487 0.035 0.000 1.041 35 N HN 0.032 nan 8.380 nan 0.000 0.510 36 G N -0.024 108.804 108.800 0.047 0.000 2.483 36 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.248 36 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.248 36 G C 0.424 175.376 174.900 0.088 0.000 1.248 36 G CA -0.395 44.743 45.100 0.065 0.000 0.838 36 G HN 0.305 nan 8.290 nan 0.000 0.566 37 N N 0.220 118.999 118.700 0.133 0.000 2.459 37 N HA -0.040 4.699 4.740 -0.000 0.000 0.181 37 N C 0.614 176.062 175.510 -0.102 0.000 1.046 37 N CA 0.597 53.666 53.050 0.031 0.000 0.904 37 N CB 0.032 38.485 38.487 -0.056 0.000 0.964 37 N HN 0.465 nan 8.380 nan 0.000 0.444 38 F N 0.412 120.400 119.950 0.064 0.000 2.641 38 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 38 F C 0.917 176.646 175.800 -0.118 0.000 1.098 38 F CA -0.317 57.694 58.000 0.018 0.000 1.318 38 F CB 0.218 39.278 39.000 0.100 0.000 1.035 38 F HN -0.206 nan 8.300 nan 0.000 0.551 39 R N 2.140 122.615 120.500 -0.041 0.000 3.266 39 R HA 0.298 4.638 4.340 -0.000 0.000 0.224 39 R C -1.000 175.077 176.300 -0.372 0.000 1.525 39 R CA 0.025 56.012 56.100 -0.189 0.000 1.364 39 R CB -0.516 29.738 30.300 -0.077 0.000 1.276 39 R HN 0.223 nan 8.270 nan 0.000 0.660 40 L N 3.919 124.875 121.223 -0.445 0.000 2.307 40 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 40 L C -0.594 176.021 176.870 -0.425 0.000 1.023 40 L CA -0.813 53.747 54.840 -0.467 0.000 0.810 40 L CB 1.400 42.970 42.059 -0.815 0.000 1.231 40 L HN 0.353 nan 8.230 nan 0.000 0.423 41 F N 3.571 123.484 119.950 -0.062 0.000 2.335 41 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 41 F C 0.274 176.086 175.800 0.019 0.000 1.122 41 F CA -0.597 57.315 58.000 -0.147 0.000 1.151 41 F CB 1.097 39.638 39.000 -0.765 0.000 1.282 41 F HN 0.279 nan 8.300 nan 0.000 0.513 42 L N 3.512 124.891 121.223 0.260 0.000 2.461 42 L HA 0.150 4.489 4.340 -0.000 0.000 0.272 42 L C 0.670 177.491 176.870 -0.081 0.000 1.197 42 L CA 0.844 55.621 54.840 -0.105 0.000 0.836 42 L CB 0.625 42.520 42.059 -0.272 0.000 1.105 42 L HN 0.686 nan 8.230 nan 0.000 0.477 43 E N 1.926 122.010 120.200 -0.193 0.000 2.406 43 E HA 0.133 4.483 4.350 -0.000 0.000 0.204 43 E C -0.710 175.797 176.600 -0.156 0.000 0.820 43 E CA 0.072 56.391 56.400 -0.136 0.000 1.136 43 E CB 0.606 30.297 29.700 -0.015 0.000 1.129 43 E HN 0.750 nan 8.360 nan 0.000 0.530 44 Q N 0.325 120.032 119.800 -0.156 0.000 2.522 44 Q HA 0.513 4.853 4.340 -0.000 0.000 0.285 44 Q C -1.375 174.564 176.000 -0.102 0.000 0.982 44 Q CA -0.629 55.120 55.803 -0.089 0.000 0.805 44 Q CB 1.599 30.302 28.738 -0.059 0.000 1.457 44 Q HN -0.035 nan 8.270 nan 0.000 0.394 45 I N 1.497 122.043 120.570 -0.040 0.000 2.436 45 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 45 I C -1.232 174.823 176.117 -0.102 0.000 1.010 45 I CA -0.822 60.442 61.300 -0.060 0.000 1.098 45 I CB 1.705 39.686 38.000 -0.031 0.000 1.266 45 I HN 0.624 nan 8.210 nan 0.000 0.434 46 H N 4.585 123.627 119.070 -0.046 0.000 2.551 46 H HA 0.395 4.950 4.556 -0.001 0.000 0.321 46 H C -0.642 174.677 175.328 -0.015 0.000 1.028 46 H CA -0.360 55.674 56.048 -0.024 0.000 1.215 46 H CB 1.661 31.409 29.762 -0.024 0.000 1.414 46 H HN 0.195 nan 8.280 nan 0.000 0.480 47 V N 6.227 126.174 119.914 0.056 0.000 2.432 47 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 47 V C 0.204 176.339 176.094 0.068 0.000 1.046 47 V CA -0.255 62.075 62.300 0.050 0.000 0.945 47 V CB 0.287 32.123 31.823 0.022 0.000 0.992 47 V HN 0.577 nan 8.190 nan 0.000 0.471 48 L N 2.945 124.217 121.223 0.081 0.000 2.271 48 L HA 0.511 4.850 4.340 -0.000 0.000 0.265 48 L C 1.463 178.382 176.870 0.081 0.000 1.013 48 L CA -0.778 54.107 54.840 0.074 0.000 0.820 48 L CB 1.406 43.508 42.059 0.072 0.000 1.352 48 L HN 0.514 nan 8.230 nan 0.000 0.443 49 E N 0.300 120.538 120.200 0.064 0.000 2.086 49 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 49 E C 0.423 177.071 176.600 0.080 0.000 1.027 49 E CA 1.842 58.278 56.400 0.059 0.000 0.830 49 E CB 0.040 29.765 29.700 0.042 0.000 0.751 49 E HN 0.383 nan 8.360 nan 0.000 0.456 50 K N -0.279 120.175 120.400 0.090 0.000 2.706 50 K HA 0.159 4.478 4.320 -0.000 0.000 0.203 50 K C -0.725 175.971 176.600 0.161 0.000 1.102 50 K CA -0.098 56.248 56.287 0.099 0.000 1.058 50 K CB 1.380 33.913 32.500 0.054 0.000 0.779 50 K HN 0.040 nan 8.250 nan 0.000 0.483 51 S N -0.491 115.334 115.700 0.208 0.000 2.636 51 S HA 0.571 5.040 4.470 -0.000 0.000 0.268 51 S C -1.345 173.351 174.600 0.160 0.000 1.159 51 S CA -1.069 57.272 58.200 0.234 0.000 0.815 51 S CB 1.378 64.664 63.200 0.143 0.000 1.130 51 S HN 0.057 nan 8.310 nan 0.000 0.471 52 L N 1.309 122.573 121.223 0.069 0.000 2.385 52 L HA 0.653 4.992 4.340 -0.000 0.000 0.273 52 L C -1.169 175.715 176.870 0.023 0.000 0.990 52 L CA -1.062 53.766 54.840 -0.020 0.000 0.821 52 L CB 2.118 44.058 42.059 -0.197 0.000 1.279 52 L HN 0.581 nan 8.230 nan 0.000 0.412 53 V N 4.858 124.796 119.914 0.041 0.000 2.364 53 V HA 0.356 4.475 4.120 -0.000 0.000 0.272 53 V C 0.115 176.206 176.094 -0.005 0.000 1.036 53 V CA -0.299 62.021 62.300 0.033 0.000 0.880 53 V CB 1.395 33.233 31.823 0.024 0.000 0.991 53 V HN 0.483 nan 8.190 nan 0.000 0.460 54 L N 6.005 127.195 121.223 -0.055 0.000 2.282 54 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 54 L C 0.063 176.780 176.870 -0.255 0.000 1.033 54 L CA -0.516 54.179 54.840 -0.241 0.000 0.807 54 L CB 1.188 43.083 42.059 -0.273 0.000 1.209 54 L HN 0.504 nan 8.230 nan 0.000 0.423 55 K N 4.004 124.193 120.400 -0.352 0.000 2.307 55 K HA 0.659 4.978 4.320 -0.000 0.000 0.263 55 K C -1.250 175.158 176.600 -0.320 0.000 0.973 55 K CA -0.350 55.825 56.287 -0.188 0.000 0.846 55 K CB 1.648 34.114 32.500 -0.057 0.000 1.100 55 K HN 0.227 nan 8.250 nan 0.000 0.438 56 F N 0.956 120.887 119.950 -0.032 0.000 2.664 56 F HA 0.421 4.948 4.527 -0.001 0.000 0.329 56 F C 0.470 176.312 175.800 0.071 0.000 1.090 56 F CA -0.871 57.107 58.000 -0.037 0.000 0.978 56 F CB 1.519 40.442 39.000 -0.129 0.000 1.378 56 F HN 0.498 nan 8.300 nan 0.000 0.495 57 H N -1.677 117.599 119.070 0.342 0.000 2.895 57 H HA 0.694 5.249 4.556 -0.000 0.000 0.373 57 H C -1.615 173.889 175.328 0.294 0.000 1.174 57 H CA -0.902 55.285 56.048 0.232 0.000 1.144 57 H CB 1.691 31.547 29.762 0.157 0.000 1.793 57 H HN 0.627 nan 8.280 nan 0.000 0.551 58 T N -0.282 114.494 114.554 0.370 0.000 2.942 58 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 58 T C -0.388 174.518 174.700 0.344 0.000 1.044 58 T CA -0.788 61.504 62.100 0.320 0.000 1.023 58 T CB 1.796 70.754 68.868 0.150 0.000 1.123 58 T HN 0.423 nan 8.240 nan 0.000 0.512 59 V N 1.614 121.713 119.914 0.309 0.000 2.823 59 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 59 V C -0.988 175.187 176.094 0.135 0.000 1.072 59 V CA -1.163 61.252 62.300 0.192 0.000 0.937 59 V CB 1.867 33.784 31.823 0.157 0.000 1.013 59 V HN 1.191 nan 8.190 nan 0.000 0.430 60 R N 0.864 121.415 120.500 0.084 0.000 2.522 60 R HA 0.596 4.936 4.340 -0.000 0.000 0.273 60 R C -0.982 175.342 176.300 0.041 0.000 1.133 60 R CA -0.807 55.331 56.100 0.063 0.000 0.969 60 R CB -0.042 30.292 30.300 0.058 0.000 1.235 60 R HN 0.536 nan 8.270 nan 0.000 0.433 61 D N 2.459 122.880 120.400 0.035 0.000 2.686 61 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 61 D C -0.613 175.696 176.300 0.015 0.000 1.160 61 D CA 1.748 55.762 54.000 0.023 0.000 0.645 61 D CB -0.735 40.076 40.800 0.019 0.000 1.039 61 D HN 0.942 nan 8.370 nan 0.000 0.423 62 E N -1.982 118.226 120.200 0.014 0.000 2.883 62 E HA -0.321 4.029 4.350 -0.000 0.000 0.271 62 E C 0.194 176.786 176.600 -0.013 0.000 1.049 62 E CA 1.204 57.602 56.400 -0.003 0.000 0.817 62 E CB -0.677 29.019 29.700 -0.007 0.000 1.407 62 E HN 0.710 nan 8.360 nan 0.000 0.434 63 E N 0.316 120.516 120.200 -0.000 0.000 2.176 63 E HA 0.333 4.682 4.350 -0.000 0.000 0.267 63 E C -0.746 175.855 176.600 0.002 0.000 0.893 63 E CA -0.727 55.669 56.400 -0.006 0.000 0.761 63 E CB 1.144 30.846 29.700 0.004 0.000 1.133 63 E HN 0.145 nan 8.360 nan 0.000 0.409 64 c N 2.679 121.259 118.600 -0.034 0.000 2.539 64 c HA 0.553 5.122 4.570 -0.000 0.000 0.392 64 c C 0.187 174.286 174.090 0.015 0.000 1.269 64 c CA -0.206 56.103 56.329 -0.033 0.000 2.250 64 c CB 0.672 43.061 42.510 -0.201 0.000 2.584 64 c HN 0.622 nan 8.230 nan 0.000 0.589 65 S N 1.996 117.746 115.700 0.083 0.000 2.575 65 S HA 0.368 4.838 4.470 -0.000 0.000 0.278 65 S C -0.918 173.764 174.600 0.137 0.000 1.139 65 S CA -0.488 57.764 58.200 0.086 0.000 0.954 65 S CB 0.730 63.977 63.200 0.080 0.000 1.054 65 S HN 0.754 nan 8.310 nan 0.000 0.483 66 E N 2.653 122.919 120.200 0.110 0.000 2.349 66 E HA 0.536 4.885 4.350 -0.000 0.000 0.265 66 E C -0.332 176.338 176.600 0.117 0.000 1.064 66 E CA -0.368 56.112 56.400 0.134 0.000 0.886 66 E CB 1.295 31.050 29.700 0.093 0.000 1.036 66 E HN 0.690 nan 8.360 nan 0.000 0.413 67 L N -1.924 119.381 121.223 0.136 0.000 2.565 67 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 67 L C -0.799 176.159 176.870 0.147 0.000 0.932 67 L CA -0.662 54.243 54.840 0.108 0.000 0.878 67 L CB 2.166 44.259 42.059 0.056 0.000 1.333 67 L HN 0.140 nan 8.230 nan 0.000 0.409 68 S N 3.310 119.073 115.700 0.106 0.000 2.568 68 S HA 0.885 5.355 4.470 -0.000 0.000 0.302 68 S C -0.631 174.028 174.600 0.099 0.000 1.082 68 S CA -0.705 57.556 58.200 0.103 0.000 1.009 68 S CB 1.869 65.099 63.200 0.050 0.000 1.069 68 S HN 0.712 nan 8.310 nan 0.000 0.500 69 M N 1.886 121.552 119.600 0.110 0.000 2.531 69 M HA 0.493 4.973 4.480 -0.000 0.000 0.286 69 M C -1.722 174.636 176.300 0.097 0.000 1.232 69 M CA -0.672 54.694 55.300 0.109 0.000 0.877 69 M CB 2.311 34.990 32.600 0.132 0.000 1.726 69 M HN 0.322 nan 8.290 nan 0.000 0.463 70 V N 1.912 121.887 119.914 0.103 0.000 2.409 70 V HA 0.728 4.848 4.120 -0.000 0.000 0.291 70 V C -0.373 175.802 176.094 0.134 0.000 1.020 70 V CA -0.743 61.617 62.300 0.099 0.000 0.848 70 V CB 1.383 33.256 31.823 0.083 0.000 0.990 70 V HN 0.879 nan 8.190 nan 0.000 0.430 71 A N 3.993 126.904 122.820 0.152 0.000 2.276 71 A HA 0.665 4.985 4.320 -0.000 0.000 0.316 71 A C -0.405 177.318 177.584 0.231 0.000 1.229 71 A CA -0.607 51.548 52.037 0.196 0.000 0.851 71 A CB 0.369 19.535 19.000 0.278 0.000 1.165 71 A HN 0.758 nan 8.150 nan 0.000 0.513 72 D N 2.097 122.616 120.400 0.197 0.000 2.175 72 D HA 0.224 4.863 4.640 -0.000 0.000 0.248 72 D C -0.229 176.124 176.300 0.088 0.000 1.047 72 D CA -0.159 53.943 54.000 0.171 0.000 0.883 72 D CB 1.351 42.212 40.800 0.101 0.000 1.180 72 D HN 0.455 nan 8.370 nan 0.000 0.438 73 K N 0.680 121.058 120.400 -0.036 0.000 2.436 73 K HA 0.102 4.422 4.320 -0.000 0.000 0.275 73 K C 0.914 177.384 176.600 -0.217 0.000 0.999 73 K CA 0.138 56.193 56.287 -0.387 0.000 0.980 73 K CB 0.596 32.914 32.500 -0.303 0.000 0.919 73 K HN 0.494 nan 8.250 nan 0.000 0.484 74 T N -1.379 113.019 114.554 -0.259 0.000 2.893 74 T HA 0.147 4.497 4.350 -0.000 0.000 0.281 74 T C 0.990 175.623 174.700 -0.112 0.000 1.027 74 T CA -0.662 61.365 62.100 -0.122 0.000 0.953 74 T CB 0.660 69.474 68.868 -0.090 0.000 1.434 74 T HN 0.553 nan 8.240 nan 0.000 0.597 75 E N 0.381 120.543 120.200 -0.064 0.000 2.427 75 E HA 0.029 4.378 4.350 -0.000 0.000 0.196 75 E C 0.232 176.795 176.600 -0.061 0.000 1.028 75 E CA 0.331 56.700 56.400 -0.053 0.000 0.864 75 E CB 0.046 29.729 29.700 -0.029 0.000 0.813 75 E HN 0.551 nan 8.360 nan 0.000 0.514 76 K N 0.693 121.047 120.400 -0.077 0.000 2.213 76 K HA 0.587 4.907 4.320 -0.000 0.000 0.270 76 K C -0.410 176.126 176.600 -0.108 0.000 1.002 76 K CA -0.646 55.597 56.287 -0.073 0.000 0.868 76 K CB 1.790 34.258 32.500 -0.054 0.000 1.093 76 K HN -0.207 nan 8.250 nan 0.000 0.454 77 A N 2.337 125.109 122.820 -0.079 0.000 2.565 77 A HA 0.358 4.678 4.320 -0.000 0.000 0.237 77 A C 1.400 178.924 177.584 -0.099 0.000 1.053 77 A CA 0.765 52.755 52.037 -0.077 0.000 0.755 77 A CB -0.907 18.080 19.000 -0.023 0.000 0.980 77 A HN 1.292 nan 8.150 nan 0.000 0.506 78 G N 0.844 109.571 108.800 -0.121 0.000 2.179 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 78 G C 0.106 174.917 174.900 -0.148 0.000 0.977 78 G CA 0.683 45.706 45.100 -0.129 0.000 0.641 78 G HN 1.147 nan 8.290 nan 0.000 0.533 79 E N -0.462 119.573 120.200 -0.275 0.000 2.212 79 E HA 0.710 5.059 4.350 -0.000 0.000 0.268 79 E C -0.973 175.289 176.600 -0.563 0.000 0.902 79 E CA -1.006 55.226 56.400 -0.280 0.000 0.779 79 E CB 1.110 30.704 29.700 -0.177 0.000 1.172 79 E HN 0.213 nan 8.360 nan 0.000 0.409 80 Y N 0.526 120.494 120.300 -0.554 0.000 2.570 80 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 80 Y C -0.027 175.516 175.900 -0.595 0.000 1.014 80 Y CA -0.643 57.088 58.100 -0.615 0.000 1.063 80 Y CB 2.335 40.221 38.460 -0.957 0.000 1.272 80 Y HN 0.539 nan 8.280 nan 0.000 0.477 81 S N 0.731 116.334 115.700 -0.162 0.000 2.568 81 S HA 0.898 5.367 4.470 -0.000 0.000 0.293 81 S C -1.500 173.106 174.600 0.010 0.000 1.089 81 S CA -0.758 57.355 58.200 -0.145 0.000 0.945 81 S CB 1.930 65.121 63.200 -0.015 0.000 1.077 81 S HN 0.844 nan 8.310 nan 0.000 0.485 82 V N 0.943 120.858 119.914 0.002 0.000 3.023 82 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 82 V C -1.115 175.063 176.094 0.139 0.000 1.324 82 V CA -0.283 62.094 62.300 0.130 0.000 0.979 82 V CB 2.150 34.096 31.823 0.205 0.000 1.093 82 V HN 1.124 nan 8.190 nan 0.000 0.434 83 T N 6.622 121.294 114.554 0.198 0.000 2.749 83 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 83 T C -1.327 173.512 174.700 0.232 0.000 0.936 83 T CA 0.267 62.497 62.100 0.217 0.000 1.060 83 T CB 0.229 69.215 68.868 0.198 0.000 0.904 83 T HN 0.843 nan 8.240 nan 0.000 0.500 84 Y N 3.088 123.427 120.300 0.066 0.000 2.262 84 Y HA 0.282 4.831 4.550 -0.001 0.000 0.317 84 Y C -0.370 175.553 175.900 0.038 0.000 1.230 84 Y CA -1.199 56.898 58.100 -0.005 0.000 1.166 84 Y CB 0.849 39.251 38.460 -0.097 0.000 1.254 84 Y HN 0.691 nan 8.280 nan 0.000 0.405 85 D N 3.940 124.001 120.400 -0.566 0.000 2.704 85 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 85 D C 0.313 176.640 176.300 0.044 0.000 1.183 85 D CA 2.939 56.750 54.000 -0.314 0.000 0.647 85 D CB -0.927 39.593 40.800 -0.467 0.000 1.013 85 D HN 1.607 nan 8.370 nan 0.000 0.415 86 G N -0.714 108.122 108.800 0.060 0.000 2.362 86 G HA2 0.109 4.069 3.960 -0.000 0.000 0.517 86 G HA3 0.109 4.069 3.960 -0.000 0.000 0.517 86 G C -1.019 174.004 174.900 0.205 0.000 1.256 86 G CA -0.479 44.702 45.100 0.136 0.000 1.027 86 G HN 0.652 nan 8.290 nan 0.000 0.491 87 F N 2.620 122.599 119.950 0.047 0.000 2.415 87 F HA 0.694 5.220 4.527 -0.001 0.000 0.348 87 F C -0.086 175.742 175.800 0.046 0.000 1.119 87 F CA -1.263 56.767 58.000 0.049 0.000 1.069 87 F CB 1.001 40.014 39.000 0.022 0.000 1.124 87 F HN 0.476 nan 8.300 nan 0.000 0.472 88 N N 3.470 121.819 118.700 -0.584 0.000 2.314 88 N HA 0.424 5.164 4.740 -0.000 0.000 0.304 88 N C -1.088 174.032 175.510 -0.651 0.000 1.073 88 N CA -0.449 52.318 53.050 -0.472 0.000 0.822 88 N CB 2.185 40.645 38.487 -0.046 0.000 1.280 88 N HN 0.646 nan 8.380 nan 0.000 0.489 89 T N -1.391 112.918 114.554 -0.409 0.000 2.893 89 T HA 0.802 5.152 4.350 -0.000 0.000 0.291 89 T C -0.605 174.079 174.700 -0.027 0.000 1.028 89 T CA -0.770 61.164 62.100 -0.276 0.000 0.995 89 T CB 1.002 69.739 68.868 -0.218 0.000 1.051 89 T HN 0.448 nan 8.240 nan 0.000 0.470 90 F N -0.782 119.142 119.950 -0.044 0.000 2.645 90 F HA 0.853 5.380 4.527 -0.000 0.000 0.310 90 F C -0.579 175.263 175.800 0.069 0.000 1.102 90 F CA -0.979 57.018 58.000 -0.006 0.000 0.952 90 F CB 1.492 40.480 39.000 -0.020 0.000 1.326 90 F HN 0.910 nan 8.300 nan 0.000 0.456 91 T N -0.846 113.913 114.554 0.343 0.000 2.864 91 T HA 0.736 5.085 4.350 -0.000 0.000 0.289 91 T C -1.064 173.780 174.700 0.240 0.000 1.082 91 T CA -0.850 61.380 62.100 0.217 0.000 1.009 91 T CB 2.026 70.949 68.868 0.091 0.000 1.234 91 T HN 0.748 nan 8.240 nan 0.000 0.526 92 I N 2.524 123.141 120.570 0.078 0.000 2.460 92 I HA 0.294 4.463 4.170 -0.000 0.000 0.277 92 I C -1.672 174.428 176.117 -0.028 0.000 1.057 92 I CA -2.613 58.703 61.300 0.027 0.000 1.179 92 I CB 2.154 40.132 38.000 -0.038 0.000 1.329 92 I HN 0.505 nan 8.210 nan 0.000 0.478 93 P HA -0.104 nan 4.420 nan 0.000 0.222 93 P C 0.240 177.570 177.300 0.049 0.000 1.147 93 P CA 1.114 64.235 63.100 0.034 0.000 0.790 93 P CB 0.343 32.083 31.700 0.068 0.000 0.780 94 K N -1.247 119.209 120.400 0.093 0.000 2.561 94 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 94 K C -1.578 175.102 176.600 0.134 0.000 0.942 94 K CA -0.393 55.981 56.287 0.146 0.000 0.818 94 K CB 1.457 34.121 32.500 0.273 0.000 1.306 94 K HN -0.225 nan 8.250 nan 0.000 0.435 95 T N 1.270 115.744 114.554 -0.134 0.000 2.932 95 T HA 0.357 4.706 4.350 -0.000 0.000 0.318 95 T C -1.113 173.092 174.700 -0.826 0.000 1.265 95 T CA -0.493 61.285 62.100 -0.537 0.000 1.036 95 T CB 0.875 69.528 68.868 -0.360 0.000 1.209 95 T HN 0.649 nan 8.240 nan 0.000 0.484 96 D N 1.891 121.621 120.400 -1.116 0.000 2.440 96 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 96 D C 0.670 176.813 176.300 -0.261 0.000 1.150 96 D CA -0.165 53.466 54.000 -0.616 0.000 0.832 96 D CB -0.343 40.197 40.800 -0.433 0.000 0.992 96 D HN 0.664 nan 8.370 nan 0.000 0.502 97 Y N 0.363 120.617 120.300 -0.077 0.000 2.902 97 Y HA -0.353 4.196 4.550 -0.001 0.000 0.486 97 Y C 1.317 177.259 175.900 0.070 0.000 1.163 97 Y CA 1.679 59.836 58.100 0.094 0.000 2.765 97 Y CB -1.659 36.818 38.460 0.028 0.000 0.870 97 Y HN 0.184 nan 8.280 nan 0.000 0.536 98 D N -0.553 119.935 120.400 0.146 0.000 2.333 98 D HA 0.051 4.690 4.640 -0.000 0.000 0.208 98 D C 1.442 177.751 176.300 0.016 0.000 0.984 98 D CA 1.005 55.028 54.000 0.039 0.000 0.873 98 D CB -0.026 40.800 40.800 0.043 0.000 0.935 98 D HN 0.598 nan 8.370 nan 0.000 0.521 99 N N -0.594 118.158 118.700 0.087 0.000 2.804 99 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 99 N C 0.191 175.937 175.510 0.394 0.000 1.024 99 N CA 0.140 53.302 53.050 0.188 0.000 0.995 99 N CB 1.265 39.914 38.487 0.271 0.000 1.690 99 N HN 0.134 nan 8.380 nan 0.000 0.515 100 F N 0.322 120.470 119.950 0.329 0.000 2.620 100 F HA 0.776 5.303 4.527 -0.001 0.000 0.320 100 F C -1.166 174.781 175.800 0.244 0.000 1.069 100 F CA -1.158 57.048 58.000 0.343 0.000 0.953 100 F CB 1.514 40.602 39.000 0.147 0.000 1.322 100 F HN -0.207 nan 8.300 nan 0.000 0.479 101 L N 3.249 124.622 121.223 0.249 0.000 2.470 101 L HA 0.593 4.932 4.340 -0.000 0.000 0.268 101 L C -1.794 175.168 176.870 0.152 0.000 0.964 101 L CA -0.695 54.102 54.840 -0.070 0.000 0.839 101 L CB 1.975 43.562 42.059 -0.786 0.000 1.276 101 L HN 0.852 nan 8.230 nan 0.000 0.403 102 M N 4.933 124.666 119.600 0.221 0.000 2.167 102 M HA 0.657 5.136 4.480 -0.000 0.000 0.333 102 M C -0.397 176.021 176.300 0.197 0.000 1.030 102 M CA -0.383 55.066 55.300 0.249 0.000 0.963 102 M CB 1.891 34.704 32.600 0.355 0.000 1.589 102 M HN 0.661 nan 8.290 nan 0.000 0.431 103 A N 2.248 125.200 122.820 0.219 0.000 2.340 103 A HA 0.675 4.995 4.320 -0.000 0.000 0.331 103 A C -1.453 176.238 177.584 0.178 0.000 1.140 103 A CA -0.556 51.580 52.037 0.165 0.000 0.801 103 A CB 1.046 20.089 19.000 0.072 0.000 1.234 103 A HN 0.894 nan 8.150 nan 0.000 0.469 104 H N 2.200 121.300 119.070 0.050 0.000 2.547 104 H HA 0.643 5.199 4.556 -0.000 0.000 0.342 104 H C -2.060 173.295 175.328 0.045 0.000 1.048 104 H CA -0.378 55.650 56.048 -0.034 0.000 1.204 104 H CB 1.348 31.004 29.762 -0.176 0.000 1.493 104 H HN 0.673 nan 8.280 nan 0.000 0.511 105 L N 6.203 127.139 121.223 -0.479 0.000 2.381 105 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 105 L C -1.548 175.040 176.870 -0.469 0.000 0.997 105 L CA -0.836 53.837 54.840 -0.278 0.000 0.818 105 L CB 1.645 43.646 42.059 -0.097 0.000 1.310 105 L HN 0.518 nan 8.230 nan 0.000 0.416 106 I N 4.277 124.655 120.570 -0.321 0.000 2.406 106 I HA 0.365 4.534 4.170 -0.000 0.000 0.290 106 I C -0.472 175.403 176.117 -0.404 0.000 0.999 106 I CA -0.351 60.743 61.300 -0.344 0.000 1.124 106 I CB 1.452 39.349 38.000 -0.172 0.000 1.289 106 I HN 0.678 nan 8.210 nan 0.000 0.441 107 N N 5.675 123.968 118.700 -0.680 0.000 2.417 107 N HA 0.378 5.118 4.740 -0.000 0.000 0.300 107 N C -1.067 174.204 175.510 -0.397 0.000 1.102 107 N CA -0.242 52.426 53.050 -0.637 0.000 0.886 107 N CB 2.081 39.819 38.487 -1.248 0.000 1.203 107 N HN 0.552 nan 8.380 nan 0.000 0.496 108 E N 1.813 121.938 120.200 -0.125 0.000 2.241 108 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 108 E C -1.248 175.394 176.600 0.070 0.000 0.882 108 E CA -0.626 55.778 56.400 0.006 0.000 0.769 108 E CB 2.378 32.148 29.700 0.116 0.000 1.185 108 E HN 0.403 nan 8.360 nan 0.000 0.415 109 K N 2.843 123.282 120.400 0.065 0.000 2.535 109 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 109 K C -1.153 175.488 176.600 0.067 0.000 0.942 109 K CA -0.493 55.845 56.287 0.084 0.000 0.798 109 K CB 1.099 33.668 32.500 0.116 0.000 1.267 109 K HN 0.428 nan 8.250 nan 0.000 0.434 110 D N 2.955 123.387 120.400 0.053 0.000 2.751 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 110 D C 0.634 176.955 176.300 0.035 0.000 1.149 110 D CA 1.954 55.977 54.000 0.039 0.000 0.682 110 D CB -1.086 39.737 40.800 0.039 0.000 1.068 110 D HN 1.100 nan 8.370 nan 0.000 0.429 111 G N -0.639 108.182 108.800 0.034 0.000 2.179 111 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 111 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 111 G C 0.278 175.197 174.900 0.033 0.000 0.977 111 G CA 0.883 46.000 45.100 0.028 0.000 0.641 111 G HN 0.534 nan 8.290 nan 0.000 0.533 112 E N -0.910 119.315 120.200 0.043 0.000 2.405 112 E HA 0.764 5.114 4.350 -0.000 0.000 0.249 112 E C -0.165 176.461 176.600 0.043 0.000 1.028 112 E CA -0.229 56.200 56.400 0.050 0.000 0.897 112 E CB 1.719 31.460 29.700 0.069 0.000 1.262 112 E HN 0.133 nan 8.360 nan 0.000 0.442 113 T N -0.123 114.463 114.554 0.053 0.000 2.802 113 T HA 0.574 4.923 4.350 -0.000 0.000 0.311 113 T C -2.063 172.680 174.700 0.071 0.000 1.405 113 T CA -0.714 61.380 62.100 -0.011 0.000 1.016 113 T CB 0.737 69.591 68.868 -0.024 0.000 1.352 113 T HN 0.469 nan 8.240 nan 0.000 0.498 114 F N 0.078 119.972 119.950 -0.092 0.000 2.713 114 F HA 0.731 5.258 4.527 -0.001 0.000 0.311 114 F C -1.426 174.288 175.800 -0.143 0.000 1.141 114 F CA -1.155 56.777 58.000 -0.115 0.000 0.939 114 F CB 1.212 40.118 39.000 -0.157 0.000 1.325 114 F HN 0.508 nan 8.300 nan 0.000 0.453 115 Q N 2.151 122.014 119.800 0.105 0.000 2.245 115 Q HA 0.724 5.064 4.340 -0.000 0.000 0.256 115 Q C -1.551 174.491 176.000 0.069 0.000 0.942 115 Q CA -1.058 54.714 55.803 -0.052 0.000 0.896 115 Q CB 3.001 31.762 28.738 0.039 0.000 1.272 115 Q HN 0.796 nan 8.270 nan 0.000 0.442 116 L N 2.145 123.304 121.223 -0.106 0.000 2.401 116 L HA 0.628 4.967 4.340 -0.000 0.000 0.266 116 L C -1.533 175.305 176.870 -0.053 0.000 0.991 116 L CA -0.459 54.389 54.840 0.012 0.000 0.818 116 L CB 1.744 43.857 42.059 0.090 0.000 1.321 116 L HN 0.640 nan 8.230 nan 0.000 0.413 117 M N 3.536 123.167 119.600 0.053 0.000 2.464 117 M HA 0.620 5.099 4.480 -0.000 0.000 0.308 117 M C -0.335 176.129 176.300 0.273 0.000 1.127 117 M CA -0.626 54.757 55.300 0.138 0.000 0.913 117 M CB 2.073 34.710 32.600 0.062 0.000 1.689 117 M HN 0.720 nan 8.290 nan 0.000 0.445 118 G N 1.998 110.933 108.800 0.226 0.000 2.591 118 G HA2 0.704 4.664 3.960 -0.000 0.000 0.306 118 G HA3 0.704 4.664 3.960 -0.000 0.000 0.306 118 G C -2.297 172.249 174.900 -0.590 0.000 1.334 118 G CA -0.501 44.486 45.100 -0.189 0.000 0.981 118 G HN 0.571 nan 8.290 nan 0.000 0.491 119 L N 1.721 122.206 121.223 -1.231 0.000 2.298 119 L HA 0.735 5.074 4.340 -0.000 0.000 0.284 119 L C -1.551 174.765 176.870 -0.924 0.000 1.013 119 L CA -1.122 53.048 54.840 -1.117 0.000 0.824 119 L CB 0.641 41.766 42.059 -1.557 0.000 1.221 119 L HN 0.488 nan 8.230 nan 0.000 0.418 120 Y N 3.036 123.253 120.300 -0.138 0.000 2.468 120 Y HA 0.819 5.369 4.550 -0.001 0.000 0.342 120 Y C 0.738 176.832 175.900 0.323 0.000 1.021 120 Y CA -0.603 57.520 58.100 0.039 0.000 1.079 120 Y CB 2.261 40.643 38.460 -0.130 0.000 1.226 120 Y HN 0.689 nan 8.280 nan 0.000 0.460 121 G N 1.411 110.564 108.800 0.588 0.000 2.481 121 G HA2 0.388 4.347 3.960 -0.000 0.000 0.315 121 G HA3 0.388 4.347 3.960 -0.000 0.000 0.315 121 G C 0.114 175.289 174.900 0.459 0.000 1.231 121 G CA -0.808 44.613 45.100 0.534 0.000 0.968 121 G HN 0.495 nan 8.290 nan 0.000 0.482 122 R N 0.060 120.623 120.500 0.106 0.000 2.115 122 R HA 0.033 4.373 4.340 -0.000 0.000 0.230 122 R C 0.825 177.160 176.300 0.058 0.000 1.111 122 R CA 0.886 56.856 56.100 -0.216 0.000 0.976 122 R CB -0.049 30.053 30.300 -0.330 0.000 0.870 122 R HN 0.691 nan 8.270 nan 0.000 0.445 123 E N -0.434 119.802 120.200 0.060 0.000 2.254 123 E HA 0.175 4.525 4.350 -0.000 0.000 0.258 123 E C -2.000 174.484 176.600 -0.193 0.000 1.033 123 E CA -2.019 54.347 56.400 -0.057 0.000 0.893 123 E CB 0.679 30.346 29.700 -0.055 0.000 1.204 123 E HN -0.169 nan 8.360 nan 0.000 0.425 124 P HA -0.001 nan 4.420 nan 0.000 0.239 124 P C -0.724 176.519 177.300 -0.095 0.000 1.184 124 P CA 1.069 63.931 63.100 -0.398 0.000 0.760 124 P CB 0.291 31.770 31.700 -0.369 0.000 0.884 125 D N -2.075 118.298 120.400 -0.045 0.000 2.643 125 D HA 0.470 5.110 4.640 -0.000 0.000 0.283 125 D C -1.336 174.977 176.300 0.023 0.000 1.242 125 D CA -0.502 53.497 54.000 -0.002 0.000 0.863 125 D CB 1.037 41.830 40.800 -0.011 0.000 1.382 125 D HN -0.247 nan 8.370 nan 0.000 0.444 126 L N 0.288 121.524 121.223 0.022 0.000 2.341 126 L HA 0.508 4.848 4.340 -0.000 0.000 0.254 126 L C 0.248 177.129 176.870 0.017 0.000 1.040 126 L CA -0.955 53.906 54.840 0.036 0.000 0.837 126 L CB 2.007 44.087 42.059 0.036 0.000 1.425 126 L HN 0.524 nan 8.230 nan 0.000 0.414 127 S N -0.901 114.812 115.700 0.022 0.000 2.584 127 S HA 0.042 4.511 4.470 -0.000 0.000 0.270 127 S C 1.152 175.751 174.600 -0.002 0.000 1.346 127 S CA -0.027 58.180 58.200 0.012 0.000 1.018 127 S CB 1.281 64.492 63.200 0.019 0.000 0.899 127 S HN 0.752 nan 8.310 nan 0.000 0.542 128 S N 0.753 116.453 115.700 0.000 0.000 2.399 128 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 128 S C 1.072 175.666 174.600 -0.009 0.000 1.022 128 S CA 1.282 59.481 58.200 -0.002 0.000 0.983 128 S CB -0.806 62.395 63.200 0.002 0.000 0.803 128 S HN 0.771 nan 8.310 nan 0.000 0.480 129 D N 1.873 122.266 120.400 -0.011 0.000 2.117 129 D HA 0.029 4.669 4.640 -0.000 0.000 0.197 129 D C 1.903 178.171 176.300 -0.054 0.000 0.987 129 D CA 1.113 55.101 54.000 -0.021 0.000 0.829 129 D CB -0.392 40.402 40.800 -0.010 0.000 0.961 129 D HN 0.468 nan 8.370 nan 0.000 0.460 130 I N 0.753 121.276 120.570 -0.078 0.000 2.394 130 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 130 I C 2.221 178.263 176.117 -0.125 0.000 1.136 130 I CA 0.917 62.106 61.300 -0.184 0.000 1.425 130 I CB -0.035 37.837 38.000 -0.215 0.000 1.079 130 I HN -0.083 nan 8.210 nan 0.000 0.425 131 K N 0.363 120.732 120.400 -0.052 0.000 2.097 131 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 131 K C 2.030 178.664 176.600 0.057 0.000 1.049 131 K CA 1.409 57.701 56.287 0.009 0.000 0.933 131 K CB -0.087 32.417 32.500 0.006 0.000 0.717 131 K HN 0.146 nan 8.250 nan 0.000 0.442 132 E N 1.399 121.606 120.200 0.011 0.000 2.072 132 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 132 E C 1.764 178.362 176.600 -0.004 0.000 0.982 132 E CA 1.274 57.678 56.400 0.007 0.000 0.803 132 E CB 0.091 29.787 29.700 -0.007 0.000 0.755 132 E HN 0.129 nan 8.360 nan 0.000 0.453 133 R N -0.829 119.652 120.500 -0.032 0.000 2.120 133 R HA -0.113 4.226 4.340 -0.000 0.000 0.234 133 R C 2.205 178.503 176.300 -0.004 0.000 1.123 133 R CA 1.324 57.394 56.100 -0.051 0.000 0.975 133 R CB -0.486 29.734 30.300 -0.134 0.000 0.866 133 R HN 0.250 nan 8.270 nan 0.000 0.446 134 F N 1.346 121.213 119.950 -0.138 0.000 2.146 134 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 134 F C 2.248 178.017 175.800 -0.052 0.000 1.096 134 F CA 1.106 59.045 58.000 -0.100 0.000 1.275 134 F CB -0.381 38.552 39.000 -0.112 0.000 1.008 134 F HN -0.042 nan 8.300 nan 0.000 0.480 135 A N 0.119 122.907 122.820 -0.052 0.000 1.940 135 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 135 A C 2.145 179.640 177.584 -0.148 0.000 1.176 135 A CA 1.644 53.601 52.037 -0.133 0.000 0.631 135 A CB -0.712 18.271 19.000 -0.028 0.000 0.814 135 A HN 0.488 nan 8.150 nan 0.000 0.446 136 Q N -0.914 118.829 119.800 -0.095 0.000 2.084 136 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 136 Q C 2.100 178.045 176.000 -0.091 0.000 0.978 136 Q CA 1.412 57.169 55.803 -0.077 0.000 0.844 136 Q CB -0.680 28.030 28.738 -0.047 0.000 0.898 136 Q HN 0.598 nan 8.270 nan 0.000 0.426 137 L N 0.251 121.405 121.223 -0.116 0.000 2.083 137 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 137 L C 2.246 179.074 176.870 -0.071 0.000 1.083 137 L CA 1.471 56.269 54.840 -0.070 0.000 0.752 137 L CB -0.543 41.481 42.059 -0.057 0.000 0.899 137 L HN 0.169 nan 8.230 nan 0.000 0.433 138 C N -0.496 118.635 119.300 -0.282 0.000 2.440 138 C HA -0.146 4.313 4.460 -0.000 0.000 0.278 138 C C 2.699 177.644 174.990 -0.075 0.000 1.295 138 C CA 1.009 59.886 59.018 -0.236 0.000 1.738 138 C CB -0.820 26.680 27.740 -0.400 0.000 1.987 138 C HN 0.670 nan 8.230 nan 0.000 0.492 139 E N 1.054 121.201 120.200 -0.089 0.000 2.110 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 139 E C 1.819 178.383 176.600 -0.060 0.000 0.988 139 E CA 1.207 57.571 56.400 -0.060 0.000 0.804 139 E CB -0.141 29.522 29.700 -0.061 0.000 0.745 139 E HN 0.644 nan 8.360 nan 0.000 0.458 140 E N -0.693 119.462 120.200 -0.075 0.000 2.338 140 E HA -0.138 4.211 4.350 -0.000 0.000 0.197 140 E C 1.113 177.530 176.600 -0.304 0.000 1.007 140 E CA 0.566 56.867 56.400 -0.165 0.000 0.849 140 E CB 0.041 29.635 29.700 -0.177 0.000 0.774 140 E HN 0.437 nan 8.360 nan 0.000 0.506 141 H N -1.033 117.986 119.070 -0.084 0.000 2.542 141 H HA 0.180 4.736 4.556 -0.000 0.000 0.283 141 H C 0.916 176.227 175.328 -0.028 0.000 1.059 141 H CA 0.526 56.538 56.048 -0.060 0.000 1.162 141 H CB 1.122 30.858 29.762 -0.044 0.000 1.539 141 H HN 0.254 nan 8.280 nan 0.000 0.543 142 G N 1.856 110.669 108.800 0.021 0.000 2.176 142 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.252 142 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.252 142 G C 0.076 174.988 174.900 0.021 0.000 1.024 142 G CA 0.055 45.162 45.100 0.012 0.000 0.755 142 G HN 0.363 nan 8.290 nan 0.000 0.507 143 I N 0.759 121.338 120.570 0.015 0.000 2.355 143 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 143 I C 0.967 177.067 176.117 -0.027 0.000 0.999 143 I CA -0.957 60.342 61.300 -0.002 0.000 1.163 143 I CB 1.213 39.207 38.000 -0.010 0.000 1.316 143 I HN -0.039 nan 8.210 nan 0.000 0.454 144 L N 6.261 127.472 121.223 -0.020 0.000 2.461 144 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 144 L C 1.682 178.536 176.870 -0.026 0.000 1.197 144 L CA -0.061 54.765 54.840 -0.023 0.000 0.836 144 L CB 0.364 42.414 42.059 -0.016 0.000 1.105 144 L HN 0.614 nan 8.230 nan 0.000 0.477 145 R N 1.016 121.501 120.500 -0.024 0.000 2.127 145 R HA -0.189 4.150 4.340 -0.000 0.000 0.238 145 R C 1.805 178.102 176.300 -0.005 0.000 1.134 145 R CA 1.743 57.834 56.100 -0.016 0.000 0.975 145 R CB -0.152 30.141 30.300 -0.011 0.000 0.865 145 R HN 0.742 nan 8.270 nan 0.000 0.447 146 E N 0.027 120.223 120.200 -0.007 0.000 2.472 146 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 146 E C 0.408 177.005 176.600 -0.004 0.000 1.046 146 E CA 1.033 57.431 56.400 -0.003 0.000 0.871 146 E CB -0.171 29.526 29.700 -0.006 0.000 0.806 146 E HN 0.465 nan 8.360 nan 0.000 0.533 147 N N 0.418 119.114 118.700 -0.007 0.000 2.238 147 N HA 0.248 4.988 4.740 -0.000 0.000 0.222 147 N C -0.669 174.843 175.510 0.004 0.000 1.133 147 N CA -0.258 52.787 53.050 -0.009 0.000 0.854 147 N CB 0.605 39.083 38.487 -0.016 0.000 1.041 147 N HN 0.107 nan 8.380 nan 0.000 0.510 148 I N 1.823 122.403 120.570 0.017 0.000 2.362 148 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 148 I C -0.638 175.512 176.117 0.054 0.000 0.994 148 I CA -0.563 60.770 61.300 0.055 0.000 1.158 148 I CB 1.630 39.668 38.000 0.063 0.000 1.315 148 I HN -0.136 nan 8.210 nan 0.000 0.451 149 I N 5.182 125.785 120.570 0.054 0.000 2.382 149 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 149 I C -0.301 175.834 176.117 0.030 0.000 1.002 149 I CA -0.598 60.724 61.300 0.035 0.000 1.135 149 I CB 1.536 39.549 38.000 0.022 0.000 1.288 149 I HN 0.496 nan 8.210 nan 0.000 0.448 150 D N 7.229 127.649 120.400 0.032 0.000 2.343 150 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 150 D C 0.210 176.535 176.300 0.041 0.000 1.187 150 D CA 0.159 54.172 54.000 0.022 0.000 0.875 150 D CB 1.359 42.173 40.800 0.024 0.000 1.136 150 D HN 0.492 nan 8.370 nan 0.000 0.469 151 L N 3.042 124.296 121.223 0.051 0.000 2.857 151 L HA 0.022 4.361 4.340 -0.000 0.000 0.249 151 L C 2.079 179.043 176.870 0.157 0.000 1.172 151 L CA -0.131 54.790 54.840 0.136 0.000 0.980 151 L CB 0.196 42.366 42.059 0.185 0.000 1.299 151 L HN 0.339 nan 8.230 nan 0.000 0.535 152 S N -1.281 114.470 115.700 0.085 0.000 2.507 152 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 152 S C 1.253 175.887 174.600 0.057 0.000 0.988 152 S CA 0.730 58.972 58.200 0.069 0.000 0.944 152 S CB -0.217 63.002 63.200 0.030 0.000 0.762 152 S HN 0.444 nan 8.310 nan 0.000 0.526 153 N N 1.274 120.009 118.700 0.058 0.000 2.251 153 N HA 0.440 5.180 4.740 -0.000 0.000 0.217 153 N C 0.255 175.789 175.510 0.039 0.000 1.124 153 N CA 0.657 53.729 53.050 0.038 0.000 0.843 153 N CB 1.111 39.616 38.487 0.029 0.000 1.024 153 N HN 0.591 nan 8.380 nan 0.000 0.501 154 A N 0.320 123.179 122.820 0.065 0.000 2.515 154 A HA 0.091 4.411 4.320 -0.000 0.000 0.253 154 A C 0.593 178.126 177.584 -0.085 0.000 0.863 154 A CA -0.561 51.490 52.037 0.022 0.000 1.124 154 A CB -0.805 18.246 19.000 0.085 0.000 1.214 154 A HN 0.363 nan 8.150 nan 0.000 0.470 155 N N -0.706 117.998 118.700 0.008 0.000 2.270 155 N HA 0.149 4.889 4.740 -0.000 0.000 0.198 155 N C 0.211 175.729 175.510 0.013 0.000 1.117 155 N CA -0.402 52.647 53.050 -0.003 0.000 0.845 155 N CB 0.442 39.154 38.487 0.375 0.000 0.980 155 N HN 0.271 nan 8.380 nan 0.000 0.486 156 R N 0.372 120.844 120.500 -0.047 0.000 2.637 156 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 156 R C -0.566 175.655 176.300 -0.132 0.000 0.963 156 R CA -0.702 55.385 56.100 -0.023 0.000 0.901 156 R CB 1.860 32.156 30.300 -0.006 0.000 1.160 156 R HN 0.121 nan 8.270 nan 0.000 0.457 157 c N 0.000 118.479 118.600 -0.202 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 157 c CA 0.000 56.183 56.329 -0.244 0.000 1.963 157 c CB 0.000 42.298 42.510 -0.353 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568