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 2xjz_1_D DATA FIRST_RESID 19 DATA SEQUENCE SLLTCGGCQQ NIGDRYFLKA IDQYWHEDCL SCDLCGCRLG EVGRRLYYKL DATA SEQUENCE GRKLCRRDYL RLFGQDGLCA SCDKRIRAYE MTMRVKDKVY HLECFKCAAC DATA SEQUENCE QKHFCVGDRY LLINSDIVCE QDIYEWTKI 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.515 174.600 -0.142 0.000 1.055 19 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 19 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 20 L N 1.496 122.629 121.223 -0.150 0.000 2.326 20 L HA 0.507 4.847 4.340 0.000 0.000 0.278 20 L C -0.257 176.473 176.870 -0.234 0.000 1.092 20 L CA -0.733 53.983 54.840 -0.207 0.000 0.810 20 L CB 0.830 42.786 42.059 -0.171 0.000 1.153 20 L HN 0.606 nan 8.230 nan 0.000 0.439 21 L N 2.344 123.358 121.223 -0.349 0.000 2.371 21 L HA 0.286 4.626 4.340 0.000 0.000 0.272 21 L C 0.588 177.295 176.870 -0.271 0.000 1.124 21 L CA -0.353 54.269 54.840 -0.363 0.000 0.816 21 L CB 1.394 43.072 42.059 -0.635 0.000 1.129 21 L HN 0.655 nan 8.230 nan 0.000 0.448 22 T N -0.584 113.873 114.554 -0.162 0.000 2.889 22 T HA 0.216 4.566 4.350 0.000 0.000 0.291 22 T C -0.038 174.601 174.700 -0.102 0.000 0.995 22 T CA -0.864 61.172 62.100 -0.107 0.000 1.092 22 T CB 1.323 70.150 68.868 -0.068 0.000 0.954 22 T HN 0.597 nan 8.240 nan 0.000 0.506 23 C N 2.384 121.629 119.300 -0.092 0.000 2.539 23 C HA 0.697 5.157 4.460 0.000 0.000 0.392 23 C C 2.028 176.869 174.990 -0.249 0.000 1.269 23 C CA 0.237 59.183 59.018 -0.121 0.000 2.250 23 C CB -0.345 27.464 27.740 0.114 0.000 2.584 23 C HN 1.111 nan 8.230 nan 0.000 0.589 24 G N 2.570 110.977 108.800 -0.655 0.000 2.623 24 G HA2 0.187 4.147 3.960 0.000 0.000 0.214 24 G HA3 0.187 4.147 3.960 0.000 0.000 0.214 24 G C 1.253 175.949 174.900 -0.340 0.000 1.138 24 G CA 0.934 45.543 45.100 -0.819 0.000 0.794 24 G HN 1.020 nan 8.290 nan 0.000 0.535 25 G N 0.305 109.089 108.800 -0.026 0.000 2.524 25 G HA2 -0.091 3.869 3.960 0.000 0.000 0.210 25 G HA3 -0.091 3.869 3.960 0.000 0.000 0.210 25 G C 1.837 176.825 174.900 0.148 0.000 1.187 25 G CA 1.392 46.658 45.100 0.276 0.000 0.825 25 G HN 0.682 nan 8.290 nan 0.000 0.558 26 C N -1.052 118.324 119.300 0.127 0.000 2.926 26 C HA 0.462 4.922 4.460 0.000 0.000 0.272 26 C C 1.277 176.301 174.990 0.057 0.000 1.249 26 C CA -0.176 58.888 59.018 0.077 0.000 1.691 26 C CB -0.301 27.463 27.740 0.040 0.000 1.983 26 C HN 0.443 nan 8.230 nan 0.000 0.615 27 Q N 0.345 120.172 119.800 0.043 0.000 2.480 27 Q HA -0.210 4.130 4.340 0.000 0.000 0.265 27 Q C -0.339 175.678 176.000 0.027 0.000 1.072 27 Q CA 1.434 57.244 55.803 0.012 0.000 1.018 27 Q CB -1.935 26.804 28.738 0.001 0.000 1.433 27 Q HN 0.891 nan 8.270 nan 0.000 0.513 28 Q N -0.271 119.577 119.800 0.080 0.000 2.377 28 Q HA 0.477 4.817 4.340 0.000 0.000 0.271 28 Q C -0.539 175.525 176.000 0.107 0.000 1.077 28 Q CA -1.314 54.544 55.803 0.093 0.000 0.820 28 Q CB 1.227 30.029 28.738 0.106 0.000 1.347 28 Q HN 0.115 nan 8.270 nan 0.000 0.444 29 N N 1.252 119.964 118.700 0.020 0.000 2.353 29 N HA 0.025 4.765 4.740 0.000 0.000 0.248 29 N C -0.751 174.685 175.510 -0.122 0.000 1.240 29 N CA 0.566 53.571 53.050 -0.076 0.000 0.862 29 N CB 0.276 38.717 38.487 -0.077 0.000 1.086 29 N HN 0.381 nan 8.380 nan 0.000 0.453 30 I N 0.456 120.826 120.570 -0.332 0.000 2.282 30 I HA 0.245 4.415 4.170 0.000 0.000 0.290 30 I C 1.325 177.275 176.117 -0.279 0.000 1.090 30 I CA -0.165 60.854 61.300 -0.468 0.000 1.231 30 I CB 0.934 38.534 38.000 -0.667 0.000 1.434 30 I HN 0.561 nan 8.210 nan 0.000 0.487 31 G N 4.558 113.290 108.800 -0.112 0.000 3.702 31 G HA2 0.186 4.146 3.960 0.000 0.000 0.288 31 G HA3 0.186 4.146 3.960 0.000 0.000 0.288 31 G C -0.074 174.818 174.900 -0.014 0.000 1.193 31 G CA -0.312 44.749 45.100 -0.066 0.000 0.952 31 G HN 0.436 nan 8.290 nan 0.000 0.544 32 D N -0.393 120.004 120.400 -0.005 0.000 2.228 32 D HA 0.283 4.923 4.640 0.000 0.000 0.247 32 D C 0.863 177.200 176.300 0.061 0.000 0.995 32 D CA -0.678 53.367 54.000 0.076 0.000 0.903 32 D CB 2.024 42.922 40.800 0.164 0.000 1.205 32 D HN -0.049 nan 8.370 nan 0.000 0.459 33 R N 0.205 120.747 120.500 0.070 0.000 2.189 33 R HA -0.034 4.306 4.340 0.000 0.000 0.218 33 R C -0.059 176.086 176.300 -0.259 0.000 1.074 33 R CA 0.977 57.018 56.100 -0.098 0.000 0.991 33 R CB 0.123 30.340 30.300 -0.139 0.000 0.883 33 R HN 0.429 nan 8.270 nan 0.000 0.457 34 Y N -0.028 120.368 120.300 0.160 0.000 2.326 34 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 34 Y C -0.488 175.563 175.900 0.251 0.000 0.973 34 Y CA -1.512 56.686 58.100 0.162 0.000 1.162 34 Y CB 1.195 39.709 38.460 0.091 0.000 1.147 34 Y HN -0.114 nan 8.280 nan 0.000 0.456 35 F N 1.260 121.302 119.950 0.154 0.000 2.640 35 F HA 0.959 5.486 4.527 0.000 0.000 0.324 35 F C -2.047 173.856 175.800 0.170 0.000 1.077 35 F CA -1.582 56.500 58.000 0.137 0.000 0.965 35 F CB 1.349 40.381 39.000 0.053 0.000 1.351 35 F HN 0.185 nan 8.300 nan 0.000 0.487 36 L N 1.633 122.984 121.223 0.213 0.000 2.323 36 L HA 0.596 4.936 4.340 0.000 0.000 0.265 36 L C -0.855 176.192 176.870 0.295 0.000 1.012 36 L CA -0.987 53.931 54.840 0.129 0.000 0.820 36 L CB 2.131 44.294 42.059 0.172 0.000 1.334 36 L HN 0.713 nan 8.230 nan 0.000 0.427 37 K N 1.591 122.093 120.400 0.169 0.000 2.502 37 K HA 0.838 5.158 4.320 0.000 0.000 0.254 37 K C -1.706 174.966 176.600 0.121 0.000 0.947 37 K CA -0.333 56.046 56.287 0.153 0.000 0.834 37 K CB 1.814 34.334 32.500 0.034 0.000 1.112 37 K HN 0.765 nan 8.250 nan 0.000 0.427 38 A N 3.939 126.914 122.820 0.259 0.000 2.547 38 A HA 0.503 4.823 4.320 0.000 0.000 0.297 38 A C -0.003 177.709 177.584 0.213 0.000 1.056 38 A CA -0.700 51.414 52.037 0.129 0.000 0.688 38 A CB 0.478 19.437 19.000 -0.069 0.000 1.282 38 A HN 0.908 nan 8.150 nan 0.000 0.400 39 I N 1.485 122.054 120.570 -0.001 0.000 6.395 39 I HA -0.302 3.868 4.170 0.000 0.000 0.126 39 I C -0.226 175.853 176.117 -0.064 0.000 1.812 39 I CA 1.172 62.419 61.300 -0.089 0.000 2.112 39 I CB -1.334 36.570 38.000 -0.160 0.000 3.457 39 I HN 0.898 nan 8.210 nan 0.000 0.192 40 D N 0.249 120.589 120.400 -0.100 0.000 2.772 40 D HA -0.205 4.435 4.640 0.000 0.000 0.233 40 D C 0.303 176.451 176.300 -0.253 0.000 1.143 40 D CA 1.138 55.037 54.000 -0.169 0.000 0.700 40 D CB -0.542 40.183 40.800 -0.126 0.000 1.076 40 D HN 0.699 nan 8.370 nan 0.000 0.430 41 Q N -0.969 118.665 119.800 -0.276 0.000 2.421 41 Q HA 0.499 4.839 4.340 0.000 0.000 0.280 41 Q C -1.064 174.564 176.000 -0.621 0.000 1.085 41 Q CA -0.745 54.784 55.803 -0.457 0.000 0.807 41 Q CB 1.881 30.366 28.738 -0.421 0.000 1.405 41 Q HN 0.106 nan 8.270 nan 0.000 0.419 42 Y N -0.061 120.016 120.300 -0.372 0.000 2.361 42 Y HA 0.510 5.060 4.550 0.000 0.000 0.332 42 Y C -0.773 174.873 175.900 -0.424 0.000 1.101 42 Y CA -0.448 57.560 58.100 -0.155 0.000 1.137 42 Y CB 1.082 39.551 38.460 0.016 0.000 1.207 42 Y HN 0.456 nan 8.280 nan 0.000 0.463 43 W N 0.397 121.879 121.300 0.304 0.000 2.936 43 W HA 0.472 5.132 4.660 0.000 0.000 0.338 43 W C -0.862 175.798 176.519 0.234 0.000 1.121 43 W CA -0.993 56.484 57.345 0.220 0.000 1.209 43 W CB 0.623 30.180 29.460 0.162 0.000 1.420 43 W HN 0.469 nan 8.180 nan 0.000 0.516 44 H N 0.992 120.284 119.070 0.370 0.000 2.690 44 H HA 0.047 4.603 4.556 0.000 0.000 0.365 44 H C 1.215 176.707 175.328 0.273 0.000 1.142 44 H CA 0.641 56.852 56.048 0.272 0.000 1.417 44 H CB 1.169 31.042 29.762 0.186 0.000 1.446 44 H HN 0.567 nan 8.280 nan 0.000 0.599 45 E N 1.213 121.620 120.200 0.344 0.000 2.086 45 E HA -0.254 4.096 4.350 0.000 0.000 0.205 45 E C 0.889 177.592 176.600 0.171 0.000 1.027 45 E CA 1.804 58.338 56.400 0.224 0.000 0.830 45 E CB 0.093 29.897 29.700 0.174 0.000 0.751 45 E HN 0.648 nan 8.360 nan 0.000 0.456 46 D N -0.522 119.979 120.400 0.168 0.000 2.317 46 D HA -0.044 4.596 4.640 0.000 0.000 0.211 46 D C 1.714 178.089 176.300 0.125 0.000 0.966 46 D CA 0.431 54.498 54.000 0.111 0.000 0.876 46 D CB -0.178 40.666 40.800 0.074 0.000 0.927 46 D HN 0.237 nan 8.370 nan 0.000 0.519 47 C N 0.383 119.813 119.300 0.217 0.000 2.464 47 C HA 0.089 4.549 4.460 0.000 0.000 0.278 47 C C 1.269 176.411 174.990 0.253 0.000 1.375 47 C CA -0.539 58.648 59.018 0.282 0.000 1.761 47 C CB -0.661 27.334 27.740 0.426 0.000 1.944 47 C HN 0.187 nan 8.230 nan 0.000 0.509 48 L N 3.090 124.381 121.223 0.114 0.000 2.404 48 L HA 0.249 4.589 4.340 0.000 0.000 0.277 48 L C 0.467 177.234 176.870 -0.171 0.000 1.184 48 L CA 0.399 55.069 54.840 -0.284 0.000 1.013 48 L CB -0.608 41.182 42.059 -0.450 0.000 1.318 48 L HN 0.279 nan 8.230 nan 0.000 0.435 49 S N 2.473 118.100 115.700 -0.122 0.000 2.578 49 S HA 0.423 4.893 4.470 0.000 0.000 0.301 49 S C -0.038 174.526 174.600 -0.061 0.000 1.091 49 S CA -0.940 57.226 58.200 -0.056 0.000 1.032 49 S CB 1.231 64.432 63.200 0.001 0.000 1.064 49 S HN 0.607 nan 8.310 nan 0.000 0.508 50 C N 2.508 121.791 119.300 -0.028 0.000 2.648 50 C HA 0.232 4.692 4.460 0.000 0.000 0.419 50 C C 1.312 176.305 174.990 0.005 0.000 1.352 50 C CA -0.027 58.987 59.018 -0.007 0.000 1.816 50 C CB -1.205 26.540 27.740 0.009 0.000 2.598 50 C HN 0.932 nan 8.230 nan 0.000 0.598 51 D N 3.017 123.427 120.400 0.016 0.000 2.263 51 D HA -0.096 4.544 4.640 0.000 0.000 0.208 51 D C 1.771 178.084 176.300 0.021 0.000 0.971 51 D CA 1.257 55.272 54.000 0.026 0.000 0.867 51 D CB 0.075 40.896 40.800 0.034 0.000 0.929 51 D HN 0.714 nan 8.370 nan 0.000 0.492 52 L N -0.039 121.194 121.223 0.017 0.000 2.168 52 L HA -0.033 4.308 4.340 0.000 0.000 0.203 52 L C 2.303 179.171 176.870 -0.004 0.000 1.078 52 L CA 0.808 55.651 54.840 0.005 0.000 0.780 52 L CB 0.269 42.327 42.059 -0.001 0.000 0.939 52 L HN 0.211 nan 8.230 nan 0.000 0.451 53 C N -3.552 115.745 119.300 -0.004 0.000 3.270 53 C HA 0.564 5.024 4.460 0.000 0.000 0.369 53 C C 1.622 176.612 174.990 -0.001 0.000 1.326 53 C CA 0.077 59.090 59.018 -0.008 0.000 1.846 53 C CB 0.194 27.923 27.740 -0.017 0.000 2.534 53 C HN 0.625 nan 8.230 nan 0.000 0.649 54 G N 1.136 109.938 108.800 0.004 0.000 2.141 54 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 54 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 54 G C 0.143 175.047 174.900 0.006 0.000 0.982 54 G CA 0.398 45.503 45.100 0.008 0.000 0.662 54 G HN 1.595 nan 8.290 nan 0.000 0.527 55 C N 0.250 119.552 119.300 0.002 0.000 2.644 55 C HA 0.725 5.185 4.460 0.000 0.000 0.417 55 C C 1.138 176.128 174.990 -0.000 0.000 1.304 55 C CA -1.333 57.687 59.018 0.004 0.000 2.035 55 C CB 0.013 27.756 27.740 0.005 0.000 2.673 55 C HN 0.506 nan 8.230 nan 0.000 0.602 56 R N 3.137 123.639 120.500 0.004 0.000 2.357 56 R HA 0.154 4.494 4.340 0.000 0.000 0.330 56 R C 1.046 177.340 176.300 -0.010 0.000 1.102 56 R CA -0.152 55.949 56.100 0.001 0.000 0.974 56 R CB 0.182 30.491 30.300 0.015 0.000 1.002 56 R HN 0.805 nan 8.270 nan 0.000 0.463 57 L N 1.840 123.042 121.223 -0.035 0.000 2.261 57 L HA -0.170 4.170 4.340 0.000 0.000 0.216 57 L C 2.237 179.083 176.870 -0.039 0.000 1.114 57 L CA 1.408 56.221 54.840 -0.045 0.000 0.777 57 L CB -0.309 41.694 42.059 -0.094 0.000 0.910 57 L HN 0.830 nan 8.230 nan 0.000 0.440 58 G N -0.889 107.892 108.800 -0.031 0.000 2.396 58 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 58 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 58 G C 1.495 176.390 174.900 -0.009 0.000 1.166 58 G CA 0.048 45.136 45.100 -0.019 0.000 0.793 58 G HN 0.225 nan 8.290 nan 0.000 0.533 59 E N 0.241 120.439 120.200 -0.002 0.000 2.152 59 E HA -0.007 4.343 4.350 0.000 0.000 0.192 59 E C 0.829 177.432 176.600 0.006 0.000 0.983 59 E CA 0.354 56.755 56.400 0.000 0.000 0.818 59 E CB -0.009 29.693 29.700 0.004 0.000 0.758 59 E HN 0.239 nan 8.360 nan 0.000 0.467 60 V N 1.180 121.100 119.914 0.010 0.000 2.218 60 V HA 0.500 4.620 4.120 0.000 0.000 0.261 60 V C 0.488 176.599 176.094 0.028 0.000 1.142 60 V CA -0.011 62.303 62.300 0.024 0.000 0.965 60 V CB -0.022 31.819 31.823 0.030 0.000 1.190 60 V HN 0.345 nan 8.190 nan 0.000 0.478 61 G N 4.418 113.233 108.800 0.025 0.000 2.781 61 G HA2 -0.198 3.762 3.960 0.000 0.000 0.683 61 G HA3 -0.198 3.762 3.960 0.000 0.000 0.683 61 G C 0.038 174.934 174.900 -0.007 0.000 1.390 61 G CA -0.221 44.892 45.100 0.022 0.000 0.850 61 G HN 0.595 nan 8.290 nan 0.000 0.557 62 R N -0.174 120.314 120.500 -0.020 0.000 2.362 62 R HA 0.257 4.597 4.340 0.000 0.000 0.227 62 R C 1.039 177.293 176.300 -0.077 0.000 0.905 62 R CA 0.282 56.357 56.100 -0.042 0.000 1.067 62 R CB 0.531 30.809 30.300 -0.036 0.000 1.078 62 R HN 0.447 nan 8.270 nan 0.000 0.516 63 R N 0.613 121.056 120.500 -0.094 0.000 2.744 63 R HA 0.381 4.721 4.340 0.000 0.000 0.279 63 R C -1.308 174.872 176.300 -0.200 0.000 0.977 63 R CA -0.786 55.202 56.100 -0.187 0.000 0.906 63 R CB 1.737 31.877 30.300 -0.266 0.000 1.197 63 R HN -0.072 nan 8.270 nan 0.000 0.463 64 L N -1.246 119.817 121.223 -0.268 0.000 2.304 64 L HA 0.696 5.036 4.340 0.000 0.000 0.268 64 L C -1.293 175.326 176.870 -0.419 0.000 1.010 64 L CA -0.639 54.085 54.840 -0.193 0.000 0.813 64 L CB 0.905 42.891 42.059 -0.121 0.000 1.315 64 L HN 0.433 nan 8.230 nan 0.000 0.445 65 Y N 0.114 120.354 120.300 -0.101 0.000 2.393 65 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 65 Y C -1.229 174.654 175.900 -0.028 0.000 0.988 65 Y CA -0.145 57.839 58.100 -0.194 0.000 1.078 65 Y CB 1.883 40.078 38.460 -0.443 0.000 1.203 65 Y HN 0.563 nan 8.280 nan 0.000 0.453 66 Y N 3.870 124.141 120.300 -0.048 0.000 2.447 66 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 66 Y C -1.018 174.861 175.900 -0.035 0.000 0.976 66 Y CA -0.958 57.125 58.100 -0.029 0.000 1.280 66 Y CB 0.619 39.047 38.460 -0.054 0.000 1.104 66 Y HN 0.576 nan 8.280 nan 0.000 0.486 67 K N 5.054 125.245 120.400 -0.348 0.000 2.468 67 K HA 0.530 4.850 4.320 0.000 0.000 0.252 67 K C -0.383 175.962 176.600 -0.426 0.000 0.932 67 K CA -0.600 55.442 56.287 -0.408 0.000 0.794 67 K CB 1.053 33.180 32.500 -0.622 0.000 1.241 67 K HN 0.707 nan 8.250 nan 0.000 0.428 68 L N 3.132 124.157 121.223 -0.331 0.000 3.737 68 L HA -0.314 4.026 4.340 0.000 0.000 0.418 68 L C 0.809 177.545 176.870 -0.222 0.000 1.216 68 L CA 0.847 55.576 54.840 -0.186 0.000 0.915 68 L CB -1.853 40.179 42.059 -0.045 0.000 1.834 68 L HN 1.160 nan 8.230 nan 0.000 0.943 69 G N -1.273 107.259 108.800 -0.446 0.000 2.168 69 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 69 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 69 G C 0.264 174.924 174.900 -0.400 0.000 0.977 69 G CA 0.496 45.344 45.100 -0.420 0.000 0.659 69 G HN 0.310 nan 8.290 nan 0.000 0.533 70 R N 0.390 120.616 120.500 -0.457 0.000 2.460 70 R HA 0.468 4.808 4.340 0.000 0.000 0.303 70 R C 0.473 176.686 176.300 -0.144 0.000 0.968 70 R CA -0.854 55.139 56.100 -0.178 0.000 0.889 70 R CB 1.060 31.331 30.300 -0.049 0.000 1.123 70 R HN 0.639 nan 8.270 nan 0.000 0.455 71 K N 3.161 123.585 120.400 0.040 0.000 2.285 71 K HA 0.449 4.769 4.320 0.000 0.000 0.286 71 K C -0.538 176.095 176.600 0.055 0.000 1.072 71 K CA -0.296 56.044 56.287 0.089 0.000 0.913 71 K CB 0.691 33.200 32.500 0.014 0.000 1.067 71 K HN 0.366 nan 8.250 nan 0.000 0.479 72 L N 3.123 124.411 121.223 0.108 0.000 2.370 72 L HA 0.416 4.756 4.340 0.000 0.000 0.266 72 L C 0.227 177.209 176.870 0.186 0.000 1.002 72 L CA -1.290 53.638 54.840 0.146 0.000 0.818 72 L CB 1.962 44.160 42.059 0.233 0.000 1.325 72 L HN 0.920 nan 8.230 nan 0.000 0.418 73 C N 0.186 119.568 119.300 0.136 0.000 2.580 73 C HA 0.302 4.762 4.460 0.000 0.000 0.371 73 C C 1.942 177.041 174.990 0.182 0.000 1.308 73 C CA -0.540 58.565 59.018 0.146 0.000 2.428 73 C CB 0.839 28.617 27.740 0.062 0.000 2.529 73 C HN 1.029 nan 8.230 nan 0.000 0.657 74 R N 0.671 121.297 120.500 0.209 0.000 2.083 74 R HA -0.149 4.191 4.340 0.000 0.000 0.237 74 R C 2.654 178.925 176.300 -0.050 0.000 1.137 74 R CA 2.119 58.267 56.100 0.080 0.000 0.951 74 R CB -0.438 30.022 30.300 0.267 0.000 0.851 74 R HN 0.907 nan 8.270 nan 0.000 0.434 75 R N 0.235 120.621 120.500 -0.190 0.000 2.080 75 R HA -0.161 4.179 4.340 0.000 0.000 0.236 75 R C 1.571 177.629 176.300 -0.404 0.000 1.137 75 R CA 2.199 57.886 56.100 -0.689 0.000 0.943 75 R CB -0.308 29.576 30.300 -0.694 0.000 0.846 75 R HN 0.312 nan 8.270 nan 0.000 0.431 76 D N -0.634 119.651 120.400 -0.192 0.000 2.144 76 D HA -0.192 4.448 4.640 0.000 0.000 0.199 76 D C 1.652 177.911 176.300 -0.069 0.000 0.984 76 D CA 1.123 55.051 54.000 -0.119 0.000 0.834 76 D CB -0.333 40.440 40.800 -0.045 0.000 0.955 76 D HN 0.315 nan 8.370 nan 0.000 0.465 77 Y N 1.213 121.458 120.300 -0.092 0.000 2.097 77 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 77 Y C 2.139 178.007 175.900 -0.053 0.000 1.152 77 Y CA 1.252 59.340 58.100 -0.020 0.000 1.136 77 Y CB -0.283 38.008 38.460 -0.281 0.000 0.975 77 Y HN -0.137 nan 8.280 nan 0.000 0.498 78 L N 0.850 121.957 121.223 -0.194 0.000 2.083 78 L HA -0.163 4.177 4.340 0.000 0.000 0.209 78 L C 2.490 179.235 176.870 -0.208 0.000 1.083 78 L CA 1.563 56.299 54.840 -0.173 0.000 0.752 78 L CB -1.048 41.048 42.059 0.061 0.000 0.899 78 L HN 0.233 nan 8.230 nan 0.000 0.433 79 R N -1.467 118.892 120.500 -0.236 0.000 2.120 79 R HA -0.132 4.208 4.340 0.000 0.000 0.234 79 R C 1.946 178.069 176.300 -0.297 0.000 1.123 79 R CA 1.039 57.007 56.100 -0.221 0.000 0.975 79 R CB -0.169 29.998 30.300 -0.222 0.000 0.866 79 R HN 0.228 nan 8.270 nan 0.000 0.446 80 L N -1.836 119.120 121.223 -0.444 0.000 2.221 80 L HA 0.079 4.419 4.340 0.000 0.000 0.202 80 L C 1.105 177.360 176.870 -1.024 0.000 1.074 80 L CA 1.571 55.951 54.840 -0.767 0.000 0.795 80 L CB 0.122 41.607 42.059 -0.956 0.000 0.960 80 L HN 0.016 nan 8.230 nan 0.000 0.458 81 F N -1.485 118.185 119.950 -0.465 0.000 2.767 81 F HA 0.430 4.957 4.527 0.000 0.000 0.323 81 F C 1.465 177.009 175.800 -0.427 0.000 1.091 81 F CA -0.555 57.150 58.000 -0.492 0.000 1.192 81 F CB -0.745 37.820 39.000 -0.725 0.000 1.056 81 F HN -0.094 nan 8.300 nan 0.000 0.571 82 G N 0.702 109.340 108.800 -0.271 0.000 2.614 82 G HA2 0.240 4.200 3.960 0.000 0.000 0.239 82 G HA3 0.240 4.200 3.960 0.000 0.000 0.239 82 G C -0.565 174.310 174.900 -0.042 0.000 1.240 82 G CA -0.105 44.928 45.100 -0.111 0.000 0.842 82 G HN 0.158 nan 8.290 nan 0.000 0.584 83 Q N 0.450 120.254 119.800 0.008 0.000 2.278 83 Q HA 0.331 4.671 4.340 0.000 0.000 0.257 83 Q C -0.663 175.337 176.000 0.001 0.000 0.928 83 Q CA -0.512 55.296 55.803 0.010 0.000 0.932 83 Q CB 1.068 29.824 28.738 0.030 0.000 1.221 83 Q HN 0.469 nan 8.270 nan 0.000 0.434 84 D N 1.899 122.293 120.400 -0.010 0.000 2.383 84 D HA 0.664 5.304 4.640 0.000 0.000 0.248 84 D C -0.125 176.160 176.300 -0.026 0.000 1.170 84 D CA 0.063 54.053 54.000 -0.017 0.000 0.977 84 D CB 1.270 42.060 40.800 -0.017 0.000 1.120 84 D HN 0.680 nan 8.370 nan 0.000 0.481 85 G N -0.905 107.866 108.800 -0.047 0.000 2.949 85 G HA2 0.568 4.528 3.960 0.000 0.000 0.285 85 G HA3 0.568 4.528 3.960 0.000 0.000 0.285 85 G C -1.806 173.041 174.900 -0.089 0.000 1.395 85 G CA -0.514 44.546 45.100 -0.068 0.000 0.901 85 G HN 0.337 nan 8.290 nan 0.000 0.519 86 L N 0.131 121.290 121.223 -0.106 0.000 2.381 86 L HA 0.588 4.928 4.340 0.000 0.000 0.274 86 L C -0.017 176.751 176.870 -0.169 0.000 0.988 86 L CA -0.744 54.031 54.840 -0.108 0.000 0.824 86 L CB 1.508 43.526 42.059 -0.069 0.000 1.263 86 L HN 0.650 nan 8.230 nan 0.000 0.410 87 C N 4.593 123.780 119.300 -0.189 0.000 2.627 87 C HA 0.471 4.931 4.460 0.000 0.000 0.404 87 C C 1.915 176.782 174.990 -0.204 0.000 1.340 87 C CA 0.015 58.898 59.018 -0.225 0.000 1.758 87 C CB -0.363 27.308 27.740 -0.115 0.000 2.501 87 C HN 1.013 nan 8.230 nan 0.000 0.588 88 A N 4.488 127.053 122.820 -0.425 0.000 2.125 88 A HA -0.065 4.255 4.320 0.000 0.000 0.219 88 A C 2.303 179.793 177.584 -0.157 0.000 1.156 88 A CA 2.143 53.941 52.037 -0.399 0.000 0.671 88 A CB -0.358 18.212 19.000 -0.716 0.000 0.794 88 A HN 0.976 nan 8.150 nan 0.000 0.459 89 S N -1.084 114.599 115.700 -0.029 0.000 2.431 89 S HA -0.100 4.370 4.470 0.000 0.000 0.210 89 S C 2.031 176.702 174.600 0.118 0.000 1.013 89 S CA 1.158 59.459 58.200 0.168 0.000 0.920 89 S CB -0.693 62.708 63.200 0.336 0.000 0.882 89 S HN 1.067 nan 8.310 nan 0.000 0.567 90 C N 0.541 119.922 119.300 0.134 0.000 2.618 90 C HA 0.390 4.850 4.460 0.000 0.000 0.264 90 C C 1.141 176.182 174.990 0.084 0.000 1.334 90 C CA 0.570 59.657 59.018 0.114 0.000 1.731 90 C CB -0.995 26.828 27.740 0.138 0.000 1.852 90 C HN 0.684 nan 8.230 nan 0.000 0.566 91 D N 0.442 120.877 120.400 0.059 0.000 3.059 91 D HA -0.168 4.472 4.640 0.000 0.000 0.220 91 D C 0.002 176.330 176.300 0.046 0.000 1.169 91 D CA 1.229 55.248 54.000 0.031 0.000 0.902 91 D CB -1.188 39.627 40.800 0.025 0.000 1.116 91 D HN 0.744 nan 8.370 nan 0.000 0.417 92 K N 0.050 120.508 120.400 0.096 0.000 2.095 92 K HA 0.400 4.720 4.320 0.000 0.000 0.252 92 K C 0.767 177.441 176.600 0.125 0.000 0.977 92 K CA -0.903 55.454 56.287 0.118 0.000 0.900 92 K CB 1.368 33.956 32.500 0.147 0.000 1.060 92 K HN 0.182 nan 8.250 nan 0.000 0.449 93 R N 1.321 121.877 120.500 0.092 0.000 2.694 93 R HA 0.191 4.531 4.340 0.000 0.000 0.268 93 R C -0.764 175.582 176.300 0.077 0.000 1.061 93 R CA -0.015 56.112 56.100 0.045 0.000 1.133 93 R CB 0.195 30.514 30.300 0.030 0.000 1.020 93 R HN 0.468 nan 8.270 nan 0.000 0.475 94 I N 2.683 123.218 120.570 -0.058 0.000 2.382 94 I HA 0.364 4.534 4.170 0.000 0.000 0.286 94 I C 0.204 176.317 176.117 -0.007 0.000 1.002 94 I CA -0.862 60.383 61.300 -0.092 0.000 1.135 94 I CB 1.800 39.605 38.000 -0.325 0.000 1.288 94 I HN 0.583 nan 8.210 nan 0.000 0.448 95 R N 3.400 123.931 120.500 0.052 0.000 2.594 95 R HA 0.319 4.659 4.340 0.000 0.000 0.272 95 R C 1.334 177.658 176.300 0.040 0.000 1.074 95 R CA 0.076 56.201 56.100 0.042 0.000 1.105 95 R CB 0.787 31.124 30.300 0.061 0.000 1.008 95 R HN 0.841 nan 8.270 nan 0.000 0.472 96 A N 2.349 125.189 122.820 0.035 0.000 1.948 96 A HA -0.241 4.079 4.320 0.000 0.000 0.220 96 A C 1.712 179.363 177.584 0.111 0.000 1.177 96 A CA 1.452 53.519 52.037 0.049 0.000 0.636 96 A CB -0.545 18.468 19.000 0.023 0.000 0.815 96 A HN 0.880 nan 8.150 nan 0.000 0.449 97 Y N 0.109 120.398 120.300 -0.018 0.000 2.511 97 Y HA 0.156 4.706 4.550 0.000 0.000 0.279 97 Y C 0.573 176.479 175.900 0.010 0.000 1.157 97 Y CA -0.172 57.923 58.100 -0.007 0.000 1.300 97 Y CB 0.140 38.590 38.460 -0.016 0.000 1.052 97 Y HN 0.363 nan 8.280 nan 0.000 0.529 98 E N 1.301 121.509 120.200 0.013 0.000 2.392 98 E HA 0.034 4.384 4.350 0.000 0.000 0.264 98 E C -0.408 176.149 176.600 -0.073 0.000 1.024 98 E CA -0.130 56.261 56.400 -0.015 0.000 0.903 98 E CB 0.680 30.428 29.700 0.081 0.000 0.963 98 E HN 0.264 nan 8.360 nan 0.000 0.432 99 M N 1.879 121.432 119.600 -0.079 0.000 2.228 99 M HA 0.100 4.580 4.480 0.000 0.000 0.351 99 M C -0.082 176.211 176.300 -0.013 0.000 1.233 99 M CA 0.776 56.032 55.300 -0.073 0.000 1.129 99 M CB 0.862 33.418 32.600 -0.073 0.000 1.604 99 M HN 0.434 nan 8.290 nan 0.000 0.457 100 T N 3.551 118.087 114.554 -0.031 0.000 2.896 100 T HA 0.581 4.931 4.350 0.000 0.000 0.297 100 T C -0.852 173.812 174.700 -0.060 0.000 1.108 100 T CA -0.792 61.298 62.100 -0.017 0.000 1.004 100 T CB 1.663 70.511 68.868 -0.034 0.000 1.159 100 T HN 0.486 nan 8.240 nan 0.000 0.499 101 M N 2.600 122.169 119.600 -0.052 0.000 2.046 101 M HA 0.409 4.890 4.480 0.000 0.000 0.309 101 M C -0.437 175.837 176.300 -0.044 0.000 0.935 101 M CA -0.375 54.797 55.300 -0.213 0.000 0.915 101 M CB 1.276 33.498 32.600 -0.630 0.000 1.474 101 M HN 0.405 nan 8.290 nan 0.000 0.415 102 R N 1.327 121.789 120.500 -0.063 0.000 2.254 102 R HA 0.594 4.934 4.340 0.000 0.000 0.318 102 R C -0.621 175.701 176.300 0.037 0.000 1.031 102 R CA -0.376 55.733 56.100 0.014 0.000 0.905 102 R CB 1.711 32.007 30.300 -0.007 0.000 1.050 102 R HN 0.430 nan 8.270 nan 0.000 0.456 103 V N 5.443 125.440 119.914 0.139 0.000 2.462 103 V HA 0.222 4.342 4.120 0.000 0.000 0.288 103 V C -0.155 176.028 176.094 0.148 0.000 1.020 103 V CA -0.387 62.023 62.300 0.183 0.000 0.857 103 V CB 0.591 32.614 31.823 0.332 0.000 1.013 103 V HN 0.842 nan 8.190 nan 0.000 0.431 104 K N 3.206 123.660 120.400 0.090 0.000 1.699 104 K HA -0.256 4.064 4.320 0.000 0.000 0.127 104 K C 0.616 177.244 176.600 0.047 0.000 1.157 104 K CA 2.021 58.344 56.287 0.059 0.000 0.341 104 K CB -1.106 31.429 32.500 0.059 0.000 0.645 104 K HN 0.727 nan 8.250 nan 0.000 0.848 105 D N 1.865 122.290 120.400 0.041 0.000 2.234 105 D HA 0.013 4.653 4.640 0.000 0.000 0.205 105 D C 0.365 176.670 176.300 0.007 0.000 0.962 105 D CA 1.001 55.014 54.000 0.020 0.000 0.855 105 D CB 0.137 40.946 40.800 0.015 0.000 0.951 105 D HN 0.160 nan 8.370 nan 0.000 0.500 106 K N 0.563 120.978 120.400 0.025 0.000 2.202 106 K HA 0.330 4.650 4.320 0.000 0.000 0.264 106 K C -0.235 176.340 176.600 -0.041 0.000 1.010 106 K CA -0.365 55.901 56.287 -0.035 0.000 0.940 106 K CB 2.391 34.901 32.500 0.016 0.000 0.983 106 K HN -0.184 nan 8.250 nan 0.000 0.475 107 V N 3.111 122.902 119.914 -0.204 0.000 2.686 107 V HA 0.436 4.556 4.120 0.000 0.000 0.306 107 V C -1.883 174.014 176.094 -0.329 0.000 1.065 107 V CA -0.721 61.493 62.300 -0.142 0.000 0.894 107 V CB 1.279 33.040 31.823 -0.103 0.000 1.004 107 V HN 0.657 nan 8.190 nan 0.000 0.424 108 Y N 3.672 123.968 120.300 -0.007 0.000 2.499 108 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 108 Y C 0.247 176.157 175.900 0.016 0.000 0.987 108 Y CA -0.721 57.404 58.100 0.042 0.000 1.044 108 Y CB 1.640 40.220 38.460 0.200 0.000 1.245 108 Y HN 0.701 nan 8.280 nan 0.000 0.461 109 H N 1.849 121.041 119.070 0.203 0.000 2.897 109 H HA -0.028 4.528 4.556 0.000 0.000 0.347 109 H C 0.872 176.312 175.328 0.187 0.000 1.068 109 H CA -0.006 56.126 56.048 0.139 0.000 1.426 109 H CB 0.926 30.757 29.762 0.115 0.000 1.410 109 H HN 0.668 nan 8.280 nan 0.000 0.597 110 L N 2.365 123.734 121.223 0.243 0.000 2.043 110 L HA -0.219 4.121 4.340 0.000 0.000 0.212 110 L C 1.987 179.016 176.870 0.266 0.000 1.075 110 L CA 1.827 56.780 54.840 0.189 0.000 0.752 110 L CB -0.393 41.715 42.059 0.081 0.000 0.891 110 L HN 0.674 nan 8.230 nan 0.000 0.432 111 E N -1.562 118.773 120.200 0.225 0.000 2.338 111 E HA -0.149 4.201 4.350 0.000 0.000 0.197 111 E C 2.094 178.900 176.600 0.343 0.000 1.007 111 E CA 1.072 57.625 56.400 0.256 0.000 0.849 111 E CB -0.307 29.456 29.700 0.106 0.000 0.774 111 E HN 0.609 nan 8.360 nan 0.000 0.506 112 C N -0.284 119.208 119.300 0.320 0.000 2.594 112 C HA 0.194 4.654 4.460 0.000 0.000 0.265 112 C C 0.934 176.057 174.990 0.221 0.000 1.351 112 C CA -0.627 58.561 59.018 0.284 0.000 1.744 112 C CB -1.195 26.772 27.740 0.377 0.000 1.890 112 C HN 0.287 nan 8.230 nan 0.000 0.551 113 F N 4.509 124.517 119.950 0.096 0.000 2.619 113 F HA 0.269 4.797 4.527 0.000 0.000 0.350 113 F C 0.708 176.512 175.800 0.007 0.000 1.259 113 F CA 0.028 57.980 58.000 -0.079 0.000 1.204 113 F CB -0.768 38.174 39.000 -0.098 0.000 1.556 113 F HN 0.285 nan 8.300 nan 0.000 0.650 114 K N 3.069 123.264 120.400 -0.342 0.000 2.532 114 K HA 0.428 4.748 4.320 0.000 0.000 0.265 114 K C -1.411 174.990 176.600 -0.330 0.000 0.948 114 K CA -1.053 54.965 56.287 -0.449 0.000 0.842 114 K CB 0.971 33.033 32.500 -0.729 0.000 1.392 114 K HN 0.202 nan 8.250 nan 0.000 0.436 115 C N 2.252 121.326 119.300 -0.378 0.000 2.648 115 C HA 0.317 4.777 4.460 0.000 0.000 0.415 115 C C 1.917 176.777 174.990 -0.216 0.000 1.366 115 C CA 0.385 59.254 59.018 -0.247 0.000 1.756 115 C CB -0.975 26.600 27.740 -0.275 0.000 2.549 115 C HN 0.933 nan 8.230 nan 0.000 0.597 116 A N 4.974 127.668 122.820 -0.210 0.000 1.978 116 A HA 0.023 4.343 4.320 0.000 0.000 0.220 116 A C 2.195 179.806 177.584 0.045 0.000 1.170 116 A CA 2.333 54.324 52.037 -0.076 0.000 0.636 116 A CB -0.644 18.316 19.000 -0.067 0.000 0.810 116 A HN 1.294 nan 8.150 nan 0.000 0.448 117 A N -0.498 122.325 122.820 0.005 0.000 1.832 117 A HA -0.087 4.233 4.320 0.000 0.000 0.214 117 A C 2.343 179.941 177.584 0.023 0.000 1.242 117 A CA 1.541 53.652 52.037 0.123 0.000 0.603 117 A CB -1.330 17.764 19.000 0.156 0.000 0.902 117 A HN 1.201 nan 8.150 nan 0.000 0.455 118 C N -1.905 117.369 119.300 -0.044 0.000 2.562 118 C HA 0.308 4.768 4.460 0.000 0.000 0.266 118 C C 1.080 176.005 174.990 -0.108 0.000 1.382 118 C CA 0.479 59.456 59.018 -0.068 0.000 1.742 118 C CB -1.114 26.577 27.740 -0.081 0.000 1.812 118 C HN 0.652 nan 8.230 nan 0.000 0.559 119 Q N -0.129 119.584 119.800 -0.146 0.000 2.452 119 Q HA -0.272 4.068 4.340 0.000 0.000 0.248 119 Q C 0.121 175.947 176.000 -0.290 0.000 0.874 119 Q CA 1.554 57.244 55.803 -0.189 0.000 1.208 119 Q CB -1.498 27.178 28.738 -0.103 0.000 1.569 119 Q HN 0.916 nan 8.270 nan 0.000 0.579 120 K N 1.208 121.403 120.400 -0.341 0.000 2.326 120 K HA 0.141 4.461 4.320 0.000 0.000 0.275 120 K C -0.134 176.073 176.600 -0.655 0.000 1.018 120 K CA -0.162 55.887 56.287 -0.395 0.000 0.962 120 K CB 0.573 32.850 32.500 -0.372 0.000 0.953 120 K HN 0.067 nan 8.250 nan 0.000 0.475 121 H N 2.930 121.785 119.070 -0.358 0.000 2.482 121 H HA 0.177 4.733 4.556 0.000 0.000 0.344 121 H C -0.209 174.901 175.328 -0.364 0.000 1.151 121 H CA -0.063 55.818 56.048 -0.278 0.000 1.300 121 H CB 0.658 30.377 29.762 -0.072 0.000 1.494 121 H HN 0.402 nan 8.280 nan 0.000 0.542 122 F N -0.216 119.810 119.950 0.126 0.000 2.410 122 F HA 0.308 4.835 4.527 0.000 0.000 0.324 122 F C 0.576 176.430 175.800 0.089 0.000 1.093 122 F CA -0.339 57.715 58.000 0.090 0.000 1.028 122 F CB 0.926 39.995 39.000 0.114 0.000 1.309 122 F HN 0.287 nan 8.300 nan 0.000 0.499 123 C N 0.582 120.054 119.300 0.287 0.000 2.614 123 C HA 0.576 5.036 4.460 0.000 0.000 0.320 123 C C -0.221 174.856 174.990 0.145 0.000 1.200 123 C CA -1.075 58.040 59.018 0.162 0.000 1.700 123 C CB 1.758 29.564 27.740 0.110 0.000 2.275 123 C HN 0.476 nan 8.230 nan 0.000 0.492 124 V N 2.902 122.866 119.914 0.083 0.000 2.617 124 V HA 0.388 4.508 4.120 0.000 0.000 0.304 124 V C 1.359 177.494 176.094 0.069 0.000 1.040 124 V CA 2.584 64.918 62.300 0.057 0.000 1.149 124 V CB 0.464 32.304 31.823 0.028 0.000 0.914 124 V HN 1.354 nan 8.190 nan 0.000 0.487 125 G N 4.004 112.847 108.800 0.072 0.000 2.234 125 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 125 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 125 G C 0.024 174.984 174.900 0.099 0.000 0.997 125 G CA 0.035 45.178 45.100 0.071 0.000 0.623 125 G HN 0.663 nan 8.290 nan 0.000 0.514 126 D N 1.020 121.508 120.400 0.146 0.000 2.400 126 D HA 0.451 5.091 4.640 0.000 0.000 0.238 126 D C 0.989 177.411 176.300 0.203 0.000 1.157 126 D CA 0.320 54.443 54.000 0.205 0.000 0.889 126 D CB 0.412 41.426 40.800 0.357 0.000 1.199 126 D HN 0.415 nan 8.370 nan 0.000 0.436 127 R N 1.353 121.966 120.500 0.189 0.000 2.393 127 R HA 0.471 4.811 4.340 0.000 0.000 0.310 127 R C -0.682 175.720 176.300 0.171 0.000 0.968 127 R CA -0.837 55.338 56.100 0.126 0.000 0.867 127 R CB 1.318 31.645 30.300 0.045 0.000 1.124 127 R HN 0.529 nan 8.270 nan 0.000 0.450 128 Y N 0.036 120.265 120.300 -0.118 0.000 2.615 128 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 128 Y C -1.624 174.184 175.900 -0.153 0.000 1.089 128 Y CA -1.602 56.386 58.100 -0.185 0.000 1.049 128 Y CB 1.317 39.453 38.460 -0.539 0.000 1.296 128 Y HN 0.409 nan 8.280 nan 0.000 0.470 129 L N 2.813 123.904 121.223 -0.219 0.000 2.346 129 L HA 0.637 4.977 4.340 0.000 0.000 0.276 129 L C -1.682 175.090 176.870 -0.164 0.000 1.006 129 L CA -0.972 53.716 54.840 -0.253 0.000 0.817 129 L CB 1.794 43.768 42.059 -0.141 0.000 1.272 129 L HN 0.805 nan 8.230 nan 0.000 0.421 130 L N 6.216 127.352 121.223 -0.146 0.000 2.264 130 L HA 0.593 4.933 4.340 0.000 0.000 0.287 130 L C -1.181 175.683 176.870 -0.010 0.000 1.039 130 L CA 0.144 54.972 54.840 -0.019 0.000 0.829 130 L CB 0.567 42.659 42.059 0.055 0.000 1.211 130 L HN 0.548 nan 8.230 nan 0.000 0.427 131 I N 6.064 126.628 120.570 -0.009 0.000 2.359 131 I HA 0.506 4.676 4.170 0.000 0.000 0.284 131 I C 0.469 176.643 176.117 0.095 0.000 1.018 131 I CA -0.414 60.917 61.300 0.052 0.000 1.173 131 I CB 0.710 38.771 38.000 0.101 0.000 1.326 131 I HN 0.685 nan 8.210 nan 0.000 0.462 132 N N 3.796 122.552 118.700 0.094 0.000 1.347 132 N HA -0.286 4.454 4.740 0.000 0.000 0.148 132 N C 0.867 176.445 175.510 0.114 0.000 0.780 132 N CA 1.876 54.984 53.050 0.098 0.000 1.015 132 N CB -1.061 37.495 38.487 0.116 0.000 1.262 132 N HN 0.741 nan 8.380 nan 0.000 0.496 133 S N 0.556 116.336 115.700 0.133 0.000 2.601 133 S HA 0.301 4.771 4.470 0.000 0.000 0.244 133 S C -0.829 173.910 174.600 0.231 0.000 1.001 133 S CA -0.504 57.811 58.200 0.191 0.000 0.984 133 S CB 0.249 63.519 63.200 0.117 0.000 0.842 133 S HN 0.364 nan 8.310 nan 0.000 0.474 134 D N 2.162 122.635 120.400 0.121 0.000 2.193 134 D HA 0.380 5.020 4.640 0.000 0.000 0.244 134 D C -0.319 175.887 176.300 -0.156 0.000 1.064 134 D CA -0.456 53.544 54.000 -0.001 0.000 0.845 134 D CB 1.288 42.086 40.800 -0.003 0.000 1.148 134 D HN 0.176 nan 8.370 nan 0.000 0.464 135 I N 2.250 122.666 120.570 -0.257 0.000 2.312 135 I HA 0.222 4.392 4.170 0.000 0.000 0.290 135 I C -0.100 175.810 176.117 -0.346 0.000 1.008 135 I CA -0.701 60.392 61.300 -0.345 0.000 1.226 135 I CB 0.938 38.510 38.000 -0.713 0.000 1.371 135 I HN 0.009 nan 8.210 nan 0.000 0.468 136 V N 5.974 125.701 119.914 -0.311 0.000 2.407 136 V HA 0.243 4.363 4.120 0.000 0.000 0.291 136 V C 0.447 176.503 176.094 -0.062 0.000 1.018 136 V CA -0.884 61.208 62.300 -0.347 0.000 0.842 136 V CB 1.806 33.196 31.823 -0.721 0.000 0.996 136 V HN 0.963 nan 8.190 nan 0.000 0.426 137 C N 2.789 122.141 119.300 0.088 0.000 2.727 137 C HA 0.203 4.664 4.460 0.000 0.000 0.401 137 C C 1.907 176.958 174.990 0.101 0.000 1.294 137 C CA 0.181 59.340 59.018 0.236 0.000 2.134 137 C CB 0.246 28.093 27.740 0.179 0.000 2.724 137 C HN 1.086 nan 8.230 nan 0.000 0.677 138 E N 0.582 120.854 120.200 0.120 0.000 2.049 138 E HA -0.278 4.072 4.350 0.000 0.000 0.198 138 E C 2.225 178.868 176.600 0.071 0.000 1.007 138 E CA 2.288 58.732 56.400 0.074 0.000 0.809 138 E CB -0.181 29.563 29.700 0.074 0.000 0.749 138 E HN 0.885 nan 8.360 nan 0.000 0.450 139 Q N -0.298 119.543 119.800 0.069 0.000 2.135 139 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 139 Q C 1.131 177.183 176.000 0.087 0.000 0.981 139 Q CA 1.491 57.335 55.803 0.068 0.000 0.856 139 Q CB 0.111 28.877 28.738 0.047 0.000 0.902 139 Q HN 0.282 nan 8.270 nan 0.000 0.425 140 D N -0.408 120.034 120.400 0.071 0.000 2.349 140 D HA 0.075 4.715 4.640 0.000 0.000 0.214 140 D C 1.367 177.743 176.300 0.126 0.000 1.063 140 D CA 0.106 54.158 54.000 0.086 0.000 0.847 140 D CB 0.147 40.976 40.800 0.048 0.000 0.933 140 D HN 0.218 nan 8.370 nan 0.000 0.513 141 I N 0.309 120.948 120.570 0.114 0.000 2.127 141 I HA -0.338 3.832 4.170 0.000 0.000 0.241 141 I C 2.274 178.535 176.117 0.240 0.000 1.075 141 I CA 1.211 62.598 61.300 0.145 0.000 1.334 141 I CB -0.306 37.751 38.000 0.096 0.000 1.040 141 I HN 0.049 nan 8.210 nan 0.000 0.405 142 Y N 1.708 122.072 120.300 0.107 0.000 2.145 142 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 142 Y C 2.357 178.318 175.900 0.101 0.000 1.145 142 Y CA 1.678 59.835 58.100 0.094 0.000 1.148 142 Y CB -0.371 38.123 38.460 0.058 0.000 0.981 142 Y HN 0.162 nan 8.280 nan 0.000 0.507 143 E N -1.383 118.662 120.200 -0.258 0.000 2.274 143 E HA -0.185 4.165 4.350 0.000 0.000 0.194 143 E C 1.561 178.109 176.600 -0.088 0.000 0.996 143 E CA 0.819 57.031 56.400 -0.313 0.000 0.840 143 E CB -0.400 29.215 29.700 -0.142 0.000 0.772 143 E HN 0.687 nan 8.360 nan 0.000 0.491 144 W N 1.219 122.444 121.300 -0.125 0.000 2.518 144 W HA -0.113 4.547 4.660 0.000 0.000 0.273 144 W C 2.110 178.587 176.519 -0.070 0.000 1.247 144 W CA 1.847 59.148 57.345 -0.075 0.000 1.288 144 W CB 0.019 29.460 29.460 -0.033 0.000 1.107 144 W HN -0.023 nan 8.180 nan 0.000 0.586 145 T N -0.605 114.012 114.554 0.104 0.000 2.759 145 T HA -0.248 4.102 4.350 0.000 0.000 0.269 145 T C 1.566 176.139 174.700 -0.210 0.000 1.042 145 T CA 1.762 63.853 62.100 -0.016 0.000 1.140 145 T CB -0.432 68.482 68.868 0.076 0.000 0.864 145 T HN 0.201 nan 8.240 nan 0.000 0.455 146 K N 0.813 121.084 120.400 -0.215 0.000 2.002 146 K HA 0.090 4.410 4.320 0.000 0.000 0.209 146 K C 0.977 177.418 176.600 -0.264 0.000 1.048 146 K CA 0.909 57.070 56.287 -0.210 0.000 0.930 146 K CB -0.337 32.039 32.500 -0.207 0.000 0.714 146 K HN 0.403 nan 8.250 nan 0.000 0.438 147 I N 0.000 120.361 120.570 -0.349 0.000 2.984 147 I HA 0.000 4.170 4.170 0.000 0.000 0.288 147 I CA 0.000 61.066 61.300 -0.390 0.000 1.566 147 I CB 0.000 37.847 38.000 -0.255 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494