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 1cu4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVTIGQPAS IScKSSSDGK TYLIWVFQRP GQSPKRLIFL DATA SEQUENCE VSKRDSGVPD RFTGSGSGTD FTLKISRVEA EDVGVYYcWQ GTHFHTVXGG DATA SEQUENCE GTKLEAXRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 2 V N 1.617 121.514 119.914 -0.030 0.000 2.432 2 V HA 0.566 4.686 4.120 0.001 0.000 0.275 2 V C -0.568 175.521 176.094 -0.009 0.000 1.043 2 V CA -0.134 62.147 62.300 -0.033 0.000 0.925 2 V CB 1.099 32.899 31.823 -0.038 0.000 0.985 2 V HN 0.381 nan 8.190 nan 0.000 0.466 3 V N 8.711 128.622 119.914 -0.006 0.000 2.530 3 V HA 0.394 4.514 4.120 0.001 0.000 0.282 3 V C 0.424 176.532 176.094 0.023 0.000 1.048 3 V CA -0.369 61.932 62.300 0.002 0.000 0.997 3 V CB 1.215 33.039 31.823 0.003 0.000 0.987 3 V HN 0.839 nan 8.190 nan 0.000 0.477 4 M N 4.060 123.671 119.600 0.019 0.000 2.167 4 M HA 0.423 4.903 4.480 0.001 0.000 0.333 4 M C -0.303 176.023 176.300 0.043 0.000 1.030 4 M CA -0.138 55.184 55.300 0.036 0.000 0.963 4 M CB 1.267 33.872 32.600 0.008 0.000 1.589 4 M HN 0.605 nan 8.290 nan 0.000 0.431 5 T N 4.149 118.741 114.554 0.064 0.000 2.809 5 T HA 0.564 4.915 4.350 0.001 0.000 0.284 5 T C -0.169 174.587 174.700 0.092 0.000 0.992 5 T CA -0.792 61.347 62.100 0.064 0.000 0.957 5 T CB 1.636 70.534 68.868 0.050 0.000 0.942 5 T HN 0.632 nan 8.240 nan 0.000 0.439 6 Q N 1.353 121.211 119.800 0.097 0.000 2.348 6 Q HA 0.844 5.185 4.340 0.001 0.000 0.271 6 Q C -1.218 174.841 176.000 0.098 0.000 1.067 6 Q CA -0.959 54.924 55.803 0.132 0.000 0.839 6 Q CB 1.870 30.724 28.738 0.193 0.000 1.354 6 Q HN 0.461 nan 8.270 nan 0.000 0.447 7 T N 1.703 116.319 114.554 0.103 0.000 2.903 7 T HA 0.559 4.910 4.350 0.001 0.000 0.299 7 T C -2.659 172.079 174.700 0.063 0.000 1.093 7 T CA -1.223 60.917 62.100 0.067 0.000 1.002 7 T CB 1.805 70.705 68.868 0.053 0.000 1.127 7 T HN 0.543 nan 8.240 nan 0.000 0.488 8 P HA 0.350 nan 4.420 nan 0.000 0.279 8 P C 0.508 177.829 177.300 0.035 0.000 1.282 8 P CA -0.566 62.553 63.100 0.032 0.000 0.788 8 P CB 1.083 32.794 31.700 0.020 0.000 1.139 9 L N -0.507 120.733 121.223 0.028 0.000 2.209 9 L HA 0.089 4.429 4.340 0.001 0.000 0.207 9 L C 0.869 177.756 176.870 0.029 0.000 1.094 9 L CA 1.808 56.664 54.840 0.026 0.000 0.790 9 L CB -0.278 41.793 42.059 0.020 0.000 0.932 9 L HN 0.363 nan 8.230 nan 0.000 0.447 10 S N -1.425 114.294 115.700 0.032 0.000 2.651 10 S HA 0.736 5.207 4.470 0.001 0.000 0.279 10 S C -1.638 172.985 174.600 0.038 0.000 1.148 10 S CA -0.560 57.665 58.200 0.042 0.000 0.837 10 S CB 2.571 65.793 63.200 0.037 0.000 1.138 10 S HN -0.066 nan 8.310 nan 0.000 0.478 11 L N 1.730 122.982 121.223 0.048 0.000 2.710 11 L HA 0.559 4.899 4.340 0.001 0.000 0.262 11 L C -1.359 175.540 176.870 0.047 0.000 0.940 11 L CA 0.001 54.861 54.840 0.033 0.000 0.944 11 L CB 1.567 43.632 42.059 0.010 0.000 1.348 11 L HN 0.656 nan 8.230 nan 0.000 0.425 12 S N 3.570 119.296 115.700 0.045 0.000 2.489 12 S HA 0.939 5.410 4.470 0.001 0.000 0.291 12 S C -0.659 173.964 174.600 0.039 0.000 1.151 12 S CA -0.603 57.634 58.200 0.062 0.000 1.082 12 S CB 1.755 64.999 63.200 0.074 0.000 1.019 12 S HN 0.448 nan 8.310 nan 0.000 0.492 13 V N 1.950 121.889 119.914 0.041 0.000 2.888 13 V HA 0.407 4.527 4.120 0.001 0.000 0.309 13 V C -0.092 176.007 176.094 0.008 0.000 1.114 13 V CA -0.899 61.408 62.300 0.011 0.000 0.940 13 V CB 2.313 34.128 31.823 -0.014 0.000 1.021 13 V HN 0.844 nan 8.190 nan 0.000 0.426 14 T N 4.821 119.371 114.554 -0.008 0.000 2.794 14 T HA 0.456 4.807 4.350 0.001 0.000 0.296 14 T C 0.192 174.873 174.700 -0.033 0.000 0.949 14 T CA -0.145 61.942 62.100 -0.021 0.000 1.101 14 T CB 0.108 68.962 68.868 -0.024 0.000 0.905 14 T HN 0.422 nan 8.240 nan 0.000 0.516 15 I N 3.360 123.908 120.570 -0.038 0.000 3.045 15 I HA 0.163 4.333 4.170 0.001 0.000 0.306 15 I C 1.551 177.640 176.117 -0.047 0.000 1.232 15 I CA 1.028 62.303 61.300 -0.041 0.000 1.415 15 I CB -0.933 37.041 38.000 -0.043 0.000 1.364 15 I HN 0.970 nan 8.210 nan 0.000 0.538 16 G N 3.054 111.821 108.800 -0.056 0.000 2.436 16 G HA2 -0.172 3.789 3.960 0.001 0.000 0.204 16 G HA3 -0.172 3.789 3.960 0.001 0.000 0.204 16 G C 0.293 175.153 174.900 -0.067 0.000 1.026 16 G CA -0.655 44.409 45.100 -0.060 0.000 0.658 16 G HN 0.503 nan 8.290 nan 0.000 0.499 17 Q N 2.330 122.094 119.800 -0.060 0.000 2.421 17 Q HA 0.411 4.751 4.340 0.001 0.000 0.255 17 Q C -1.744 174.206 176.000 -0.084 0.000 1.013 17 Q CA -1.707 54.059 55.803 -0.062 0.000 0.895 17 Q CB 0.765 29.474 28.738 -0.048 0.000 1.271 17 Q HN 0.416 nan 8.270 nan 0.000 0.460 18 P HA 0.272 nan 4.420 nan 0.000 0.274 18 P C -1.255 175.979 177.300 -0.110 0.000 1.264 18 P CA -0.164 62.870 63.100 -0.111 0.000 0.795 18 P CB 0.693 32.335 31.700 -0.097 0.000 1.064 19 A N -0.590 122.150 122.820 -0.134 0.000 2.605 19 A HA 0.615 4.936 4.320 0.001 0.000 0.294 19 A C -1.172 176.318 177.584 -0.157 0.000 1.062 19 A CA -0.405 51.551 52.037 -0.135 0.000 0.682 19 A CB 0.815 19.723 19.000 -0.153 0.000 1.278 19 A HN 0.376 nan 8.150 nan 0.000 0.410 20 S N -0.065 115.551 115.700 -0.140 0.000 2.547 20 S HA 0.743 5.214 4.470 0.001 0.000 0.281 20 S C -1.217 173.298 174.600 -0.141 0.000 1.118 20 S CA -0.299 57.813 58.200 -0.147 0.000 0.947 20 S CB 1.267 64.411 63.200 -0.093 0.000 1.053 20 S HN 0.577 nan 8.310 nan 0.000 0.482 21 I N 1.953 122.408 120.570 -0.191 0.000 2.465 21 I HA 0.462 4.632 4.170 0.001 0.000 0.291 21 I C -0.010 176.100 176.117 -0.012 0.000 1.014 21 I CA 0.093 61.321 61.300 -0.120 0.000 1.093 21 I CB 2.121 39.996 38.000 -0.208 0.000 1.267 21 I HN 0.477 nan 8.210 nan 0.000 0.431 22 S N 3.753 119.526 115.700 0.122 0.000 2.593 22 S HA 0.701 5.172 4.470 0.001 0.000 0.297 22 S C -1.116 173.690 174.600 0.344 0.000 1.112 22 S CA -0.542 57.786 58.200 0.213 0.000 1.043 22 S CB 1.744 65.016 63.200 0.119 0.000 1.054 22 S HN 0.740 nan 8.310 nan 0.000 0.516 23 c N 2.623 121.456 118.600 0.388 0.000 2.782 23 c HA 0.758 5.328 4.570 0.001 0.000 0.328 23 c C -1.310 172.938 174.090 0.262 0.000 1.145 23 c CA -0.685 55.844 56.329 0.333 0.000 1.358 23 c CB 0.829 43.544 42.510 0.343 0.000 1.841 23 c HN 1.006 nan 8.230 nan 0.000 0.477 24 K N 3.370 123.879 120.400 0.181 0.000 2.471 24 K HA 0.639 4.959 4.320 0.001 0.000 0.252 24 K C -0.385 176.293 176.600 0.131 0.000 0.938 24 K CA -0.053 56.311 56.287 0.129 0.000 0.796 24 K CB 1.630 34.173 32.500 0.071 0.000 1.161 24 K HN 0.883 nan 8.250 nan 0.000 0.425 25 S N 1.604 117.400 115.700 0.161 0.000 2.554 25 S HA 0.125 4.596 4.470 0.001 0.000 0.278 25 S C 1.028 175.678 174.600 0.084 0.000 1.242 25 S CA -0.311 57.976 58.200 0.145 0.000 1.051 25 S CB 1.591 64.933 63.200 0.237 0.000 0.986 25 S HN 0.687 nan 8.310 nan 0.000 0.502 26 S N 2.232 117.963 115.700 0.053 0.000 2.447 26 S HA -0.041 4.430 4.470 0.001 0.000 0.233 26 S C 1.126 175.733 174.600 0.012 0.000 1.006 26 S CA 0.964 59.177 58.200 0.022 0.000 0.957 26 S CB -0.470 62.731 63.200 0.001 0.000 0.773 26 S HN 0.700 nan 8.310 nan 0.000 0.507 27 S N 0.667 116.404 115.700 0.062 0.000 2.546 27 S HA 0.074 4.544 4.470 0.001 0.000 0.282 27 S C 0.928 175.554 174.600 0.043 0.000 1.074 27 S CA 0.124 58.354 58.200 0.050 0.000 1.254 27 S CB 0.175 63.404 63.200 0.049 0.000 1.103 27 S HN 0.794 nan 8.310 nan 0.000 0.589 28 D N 1.671 122.103 120.400 0.055 0.000 2.328 28 D HA 0.169 4.809 4.640 0.001 0.000 0.226 28 D C 1.276 177.584 176.300 0.012 0.000 1.066 28 D CA 0.941 54.967 54.000 0.043 0.000 0.861 28 D CB 0.021 40.863 40.800 0.070 0.000 0.912 28 D HN 0.480 nan 8.370 nan 0.000 0.521 29 G N 0.746 109.545 108.800 -0.000 0.000 2.176 29 G HA2 -0.282 3.678 3.960 0.001 0.000 0.253 29 G HA3 -0.282 3.678 3.960 0.001 0.000 0.253 29 G C 0.220 175.073 174.900 -0.078 0.000 0.979 29 G CA 0.214 45.299 45.100 -0.024 0.000 0.641 29 G HN 0.445 nan 8.290 nan 0.000 0.530 30 K N 1.004 121.314 120.400 -0.150 0.000 2.130 30 K HA 0.667 4.987 4.320 0.001 0.000 0.268 30 K C -0.216 176.134 176.600 -0.418 0.000 0.983 30 K CA -0.021 56.043 56.287 -0.373 0.000 0.893 30 K CB 1.102 33.184 32.500 -0.697 0.000 1.066 30 K HN 0.021 nan 8.250 nan 0.000 0.450 31 T N 4.146 118.477 114.554 -0.373 0.000 2.874 31 T HA 0.236 4.586 4.350 0.001 0.000 0.321 31 T C -0.859 173.669 174.700 -0.286 0.000 1.075 31 T CA -0.384 61.589 62.100 -0.212 0.000 0.966 31 T CB -0.081 68.763 68.868 -0.040 0.000 1.001 31 T HN 0.334 nan 8.240 nan 0.000 0.476 32 Y N 4.169 124.408 120.300 -0.102 0.000 2.636 32 Y HA 0.387 4.937 4.550 0.000 0.000 0.334 32 Y C 0.294 176.078 175.900 -0.193 0.000 1.286 32 Y CA -0.786 57.238 58.100 -0.127 0.000 1.688 32 Y CB 0.096 38.470 38.460 -0.144 0.000 1.662 32 Y HN 0.318 nan 8.280 nan 0.000 0.465 33 L N 5.605 126.748 121.223 -0.134 0.000 2.408 33 L HA 0.697 5.038 4.340 0.001 0.000 0.268 33 L C -0.824 175.916 176.870 -0.217 0.000 0.986 33 L CA -1.019 53.649 54.840 -0.287 0.000 0.820 33 L CB 1.993 43.650 42.059 -0.670 0.000 1.303 33 L HN 0.565 nan 8.230 nan 0.000 0.411 34 I N -0.199 120.237 120.570 -0.224 0.000 3.074 34 I HA 0.631 4.801 4.170 0.001 0.000 0.310 34 I C -1.974 174.032 176.117 -0.185 0.000 1.153 34 I CA -0.783 60.455 61.300 -0.103 0.000 0.993 34 I CB 2.728 40.708 38.000 -0.033 0.000 1.237 34 I HN 0.645 nan 8.210 nan 0.000 0.443 35 W N 3.504 124.888 121.300 0.140 0.000 2.600 35 W HA 0.694 5.354 4.660 0.001 0.000 0.325 35 W C -0.717 175.929 176.519 0.212 0.000 1.034 35 W CA -0.750 56.718 57.345 0.206 0.000 1.226 35 W CB 2.143 31.710 29.460 0.179 0.000 1.379 35 W HN 0.480 nan 8.180 nan 0.000 0.466 36 V N 0.814 121.035 119.914 0.511 0.000 2.815 36 V HA 0.677 4.798 4.120 0.001 0.000 0.314 36 V C -1.322 175.025 176.094 0.421 0.000 1.064 36 V CA -1.119 61.411 62.300 0.383 0.000 0.952 36 V CB 2.087 34.105 31.823 0.324 0.000 1.020 36 V HN 0.399 nan 8.190 nan 0.000 0.439 37 F N 1.992 121.967 119.950 0.041 0.000 2.538 37 F HA 0.771 5.298 4.527 0.001 0.000 0.325 37 F C -0.354 175.400 175.800 -0.077 0.000 1.066 37 F CA -0.896 56.988 58.000 -0.193 0.000 0.946 37 F CB 2.095 40.877 39.000 -0.363 0.000 1.199 37 F HN 0.847 nan 8.300 nan 0.000 0.473 38 Q N 5.726 125.009 119.800 -0.861 0.000 2.334 38 Q HA 0.340 4.680 4.340 0.001 0.000 0.249 38 Q C -1.650 173.866 176.000 -0.807 0.000 0.909 38 Q CA -0.810 54.601 55.803 -0.654 0.000 0.823 38 Q CB 1.505 30.144 28.738 -0.165 0.000 1.353 38 Q HN 0.885 nan 8.270 nan 0.000 0.433 39 R N 2.559 122.604 120.500 -0.758 0.000 2.368 39 R HA 0.644 4.985 4.340 0.001 0.000 0.302 39 R C -2.644 173.537 176.300 -0.199 0.000 1.002 39 R CA -1.863 53.986 56.100 -0.419 0.000 0.929 39 R CB 0.642 30.776 30.300 -0.277 0.000 1.073 39 R HN 0.234 nan 8.270 nan 0.000 0.464 40 P HA 0.093 nan 4.420 nan 0.000 0.271 40 P C 0.320 177.595 177.300 -0.040 0.000 1.216 40 P CA 0.579 63.648 63.100 -0.051 0.000 0.771 40 P CB 1.016 32.713 31.700 -0.005 0.000 0.864 41 G N 0.741 109.520 108.800 -0.035 0.000 2.160 41 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 41 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 41 G C -0.107 174.770 174.900 -0.038 0.000 1.022 41 G CA -0.237 44.847 45.100 -0.026 0.000 0.741 41 G HN 0.531 nan 8.290 nan 0.000 0.508 42 Q N -0.341 119.423 119.800 -0.060 0.000 2.451 42 Q HA 0.708 5.048 4.340 0.001 0.000 0.281 42 Q C 0.111 176.069 176.000 -0.070 0.000 1.099 42 Q CA -0.343 55.421 55.803 -0.065 0.000 0.806 42 Q CB 1.596 30.282 28.738 -0.088 0.000 1.419 42 Q HN 0.250 nan 8.270 nan 0.000 0.427 43 S N 2.684 118.351 115.700 -0.055 0.000 2.549 43 S HA 0.276 4.746 4.470 0.001 0.000 0.283 43 S C -2.201 172.361 174.600 -0.064 0.000 1.320 43 S CA -0.751 57.420 58.200 -0.047 0.000 1.058 43 S CB -0.095 63.086 63.200 -0.032 0.000 0.882 43 S HN 0.392 nan 8.310 nan 0.000 0.498 44 P HA 0.063 nan 4.420 nan 0.000 0.269 44 P C -0.473 176.815 177.300 -0.020 0.000 1.200 44 P CA 0.236 63.311 63.100 -0.042 0.000 0.779 44 P CB 0.375 32.080 31.700 0.008 0.000 0.841 45 K N 1.022 121.428 120.400 0.010 0.000 2.498 45 K HA 0.394 4.715 4.320 0.001 0.000 0.254 45 K C -0.534 176.110 176.600 0.074 0.000 0.933 45 K CA -0.832 55.475 56.287 0.035 0.000 0.806 45 K CB 2.533 35.067 32.500 0.056 0.000 1.301 45 K HN 0.277 nan 8.250 nan 0.000 0.432 46 R N 3.149 123.677 120.500 0.048 0.000 2.308 46 R HA 0.273 4.614 4.340 0.001 0.000 0.305 46 R C 0.306 176.665 176.300 0.099 0.000 1.053 46 R CA -0.052 56.095 56.100 0.077 0.000 0.957 46 R CB 0.554 30.867 30.300 0.022 0.000 1.022 46 R HN 0.645 nan 8.270 nan 0.000 0.461 47 L N 3.889 125.189 121.223 0.129 0.000 2.265 47 L HA 0.284 4.624 4.340 0.001 0.000 0.195 47 L C 0.373 177.323 176.870 0.134 0.000 1.083 47 L CA 0.572 55.444 54.840 0.053 0.000 0.798 47 L CB 0.252 42.273 42.059 -0.064 0.000 0.989 47 L HN 0.556 nan 8.230 nan 0.000 0.472 48 I N -1.000 119.701 120.570 0.219 0.000 2.689 48 I HA 0.308 4.479 4.170 0.001 0.000 0.299 48 I C -1.172 175.099 176.117 0.257 0.000 1.059 48 I CA -0.819 60.603 61.300 0.204 0.000 1.055 48 I CB 2.338 40.475 38.000 0.228 0.000 1.243 48 I HN -0.092 nan 8.210 nan 0.000 0.425 49 F N 2.907 122.896 119.950 0.066 0.000 2.613 49 F HA 0.729 5.257 4.527 0.000 0.000 0.314 49 F C -0.061 175.736 175.800 -0.005 0.000 1.075 49 F CA -1.354 56.649 58.000 0.004 0.000 0.945 49 F CB 1.137 40.121 39.000 -0.026 0.000 1.310 49 F HN 0.306 nan 8.300 nan 0.000 0.467 50 L N 2.206 123.466 121.223 0.061 0.000 3.717 50 L HA -0.344 3.997 4.340 0.001 0.000 0.414 50 L C 0.740 177.531 176.870 -0.131 0.000 1.228 50 L CA 0.515 55.312 54.840 -0.071 0.000 0.918 50 L CB -1.756 40.255 42.059 -0.080 0.000 1.865 50 L HN 0.937 nan 8.230 nan 0.000 0.922 51 V N -3.619 116.246 119.914 -0.082 0.000 0.516 51 V HA -0.498 3.623 4.120 0.001 0.000 0.092 51 V C 1.489 177.624 176.094 0.069 0.000 2.243 51 V CA 2.608 64.916 62.300 0.014 0.000 3.573 51 V CB -1.374 30.480 31.823 0.051 0.000 0.862 51 V HN 0.838 nan 8.190 nan 0.000 0.902 52 S N -1.663 114.012 115.700 -0.042 0.000 2.604 52 S HA 0.330 4.801 4.470 0.001 0.000 0.235 52 S C 0.240 174.751 174.600 -0.149 0.000 1.043 52 S CA -0.005 58.168 58.200 -0.045 0.000 0.997 52 S CB 0.542 63.734 63.200 -0.013 0.000 0.956 52 S HN 0.660 nan 8.310 nan 0.000 0.535 53 K N 2.457 122.646 120.400 -0.352 0.000 2.350 53 K HA 0.368 4.688 4.320 0.001 0.000 0.279 53 K C -0.077 176.266 176.600 -0.430 0.000 1.027 53 K CA -0.040 55.947 56.287 -0.499 0.000 0.969 53 K CB 0.484 32.388 32.500 -0.994 0.000 0.954 53 K HN 0.252 nan 8.250 nan 0.000 0.474 54 R N 1.798 122.197 120.500 -0.169 0.000 2.474 54 R HA 0.166 4.506 4.340 0.001 0.000 0.295 54 R C -0.557 175.828 176.300 0.141 0.000 0.980 54 R CA -0.589 55.513 56.100 0.002 0.000 0.934 54 R CB 0.896 31.222 30.300 0.044 0.000 1.101 54 R HN 0.650 nan 8.270 nan 0.000 0.469 55 D N 0.963 121.498 120.400 0.224 0.000 2.357 55 D HA -0.032 4.608 4.640 0.001 0.000 0.242 55 D C -0.246 176.139 176.300 0.143 0.000 1.153 55 D CA 0.403 54.551 54.000 0.248 0.000 0.918 55 D CB 1.443 42.355 40.800 0.187 0.000 1.181 55 D HN 0.406 nan 8.370 nan 0.000 0.435 56 S N -0.297 115.472 115.700 0.115 0.000 2.568 56 S HA 0.284 4.754 4.470 0.001 0.000 0.282 56 S C 1.082 175.723 174.600 0.068 0.000 1.338 56 S CA 0.635 58.882 58.200 0.079 0.000 1.045 56 S CB 0.419 63.654 63.200 0.058 0.000 0.873 56 S HN 0.662 nan 8.310 nan 0.000 0.516 57 G N 2.047 110.884 108.800 0.063 0.000 2.198 57 G HA2 -0.185 3.775 3.960 0.001 0.000 0.260 57 G HA3 -0.185 3.775 3.960 0.001 0.000 0.260 57 G C -0.156 174.791 174.900 0.077 0.000 1.025 57 G CA 0.263 45.400 45.100 0.062 0.000 0.769 57 G HN 1.009 nan 8.290 nan 0.000 0.507 58 V N 0.729 120.698 119.914 0.091 0.000 2.444 58 V HA 0.466 4.586 4.120 0.001 0.000 0.294 58 V C -1.577 174.617 176.094 0.167 0.000 1.022 58 V CA -1.690 60.682 62.300 0.120 0.000 0.850 58 V CB 2.057 33.933 31.823 0.088 0.000 0.992 58 V HN 0.132 nan 8.190 nan 0.000 0.426 59 P HA 0.111 nan 4.420 nan 0.000 0.268 59 P C 0.158 177.539 177.300 0.136 0.000 1.208 59 P CA 0.000 63.197 63.100 0.162 0.000 0.777 59 P CB 0.613 32.407 31.700 0.156 0.000 0.875 60 D N 0.477 120.908 120.400 0.051 0.000 2.263 60 D HA -0.165 4.476 4.640 0.001 0.000 0.208 60 D C 1.616 177.904 176.300 -0.019 0.000 0.971 60 D CA 0.829 54.843 54.000 0.023 0.000 0.867 60 D CB -0.219 40.581 40.800 -0.002 0.000 0.929 60 D HN 0.457 nan 8.370 nan 0.000 0.492 61 R N 0.252 120.694 120.500 -0.098 0.000 2.357 61 R HA -0.011 4.329 4.340 0.001 0.000 0.202 61 R C -0.232 175.863 176.300 -0.342 0.000 1.047 61 R CA 0.341 56.293 56.100 -0.246 0.000 1.034 61 R CB -0.508 29.579 30.300 -0.354 0.000 0.875 61 R HN 0.131 nan 8.270 nan 0.000 0.473 62 F N 1.892 121.803 119.950 -0.065 0.000 2.361 62 F HA 0.270 4.798 4.527 0.001 0.000 0.364 62 F C 0.073 175.823 175.800 -0.082 0.000 1.120 62 F CA -0.533 57.415 58.000 -0.087 0.000 1.102 62 F CB 1.829 40.798 39.000 -0.052 0.000 1.183 62 F HN -0.163 nan 8.300 nan 0.000 0.476 63 T N 2.189 116.766 114.554 0.039 0.000 2.823 63 T HA 0.593 4.943 4.350 0.001 0.000 0.279 63 T C 0.140 174.821 174.700 -0.031 0.000 0.998 63 T CA -0.867 61.232 62.100 -0.002 0.000 0.994 63 T CB 1.662 70.508 68.868 -0.036 0.000 0.960 63 T HN 0.708 nan 8.240 nan 0.000 0.448 64 G N 1.672 110.481 108.800 0.015 0.000 2.368 64 G HA2 0.597 4.558 3.960 0.001 0.000 0.320 64 G HA3 0.597 4.558 3.960 0.001 0.000 0.320 64 G C -0.411 174.557 174.900 0.113 0.000 1.158 64 G CA -0.613 44.532 45.100 0.075 0.000 0.912 64 G HN 0.835 nan 8.290 nan 0.000 0.456 65 S N 0.489 116.290 115.700 0.168 0.000 2.697 65 S HA 0.978 5.448 4.470 0.001 0.000 0.289 65 S C 0.044 174.814 174.600 0.282 0.000 1.149 65 S CA -0.363 57.934 58.200 0.162 0.000 0.850 65 S CB 1.912 65.158 63.200 0.077 0.000 1.151 65 S HN 2.369 nan 8.310 nan 0.000 0.491 66 G N -0.134 108.783 108.800 0.196 0.000 2.440 66 G HA2 0.447 4.407 3.960 0.001 0.000 0.684 66 G HA3 0.447 4.407 3.960 0.001 0.000 0.684 66 G C -0.658 174.317 174.900 0.125 0.000 1.309 66 G CA -0.146 45.035 45.100 0.136 0.000 0.931 66 G HN 2.276 nan 8.290 nan 0.000 0.612 67 S N -1.015 114.556 115.700 -0.214 0.000 2.578 67 S HA 0.899 5.370 4.470 0.001 0.000 0.272 67 S C 1.149 175.564 174.600 -0.309 0.000 1.145 67 S CA 0.714 58.867 58.200 -0.078 0.000 0.835 67 S CB 1.289 64.490 63.200 0.003 0.000 1.104 67 S HN 3.089 nan 8.310 nan 0.000 0.458 68 G N 1.990 110.763 108.800 -0.044 0.000 3.729 68 G HA2 -0.392 3.569 3.960 0.001 0.000 0.327 68 G HA3 -0.392 3.569 3.960 0.001 0.000 0.327 68 G C 0.973 175.841 174.900 -0.054 0.000 1.293 68 G CA 1.800 46.886 45.100 -0.024 0.000 1.011 68 G HN 2.295 nan 8.290 nan 0.000 0.673 69 T N -2.446 111.959 114.554 -0.248 0.000 2.975 69 T HA 0.470 4.820 4.350 0.001 0.000 0.261 69 T C 0.160 174.628 174.700 -0.387 0.000 0.984 69 T CA 1.069 63.073 62.100 -0.159 0.000 0.911 69 T CB 0.808 69.655 68.868 -0.034 0.000 1.127 69 T HN 0.431 nan 8.240 nan 0.000 0.514 70 D N 0.744 120.738 120.400 -0.677 0.000 2.344 70 D HA 0.629 5.269 4.640 0.001 0.000 0.239 70 D C -1.328 174.511 176.300 -0.769 0.000 1.064 70 D CA -0.341 53.354 54.000 -0.508 0.000 0.829 70 D CB 1.116 41.784 40.800 -0.219 0.000 1.129 70 D HN 0.245 nan 8.370 nan 0.000 0.506 71 F N 0.504 120.548 119.950 0.158 0.000 2.588 71 F HA 0.646 5.173 4.527 0.001 0.000 0.314 71 F C 0.324 176.333 175.800 0.348 0.000 1.069 71 F CA -0.783 57.365 58.000 0.247 0.000 0.931 71 F CB 2.349 41.511 39.000 0.270 0.000 1.260 71 F HN -0.001 nan 8.300 nan 0.000 0.465 72 T N 2.581 117.425 114.554 0.483 0.000 2.909 72 T HA 0.562 4.912 4.350 0.001 0.000 0.299 72 T C -1.856 172.802 174.700 -0.070 0.000 1.073 72 T CA -0.520 61.711 62.100 0.219 0.000 0.999 72 T CB 2.038 70.951 68.868 0.075 0.000 1.098 72 T HN 0.434 nan 8.240 nan 0.000 0.477 73 L N 2.965 123.880 121.223 -0.512 0.000 2.325 73 L HA 0.724 5.064 4.340 0.001 0.000 0.281 73 L C -0.695 175.922 176.870 -0.422 0.000 1.004 73 L CA -0.361 53.987 54.840 -0.819 0.000 0.823 73 L CB 0.915 42.037 42.059 -1.561 0.000 1.236 73 L HN 0.336 nan 8.230 nan 0.000 0.415 74 K N 5.927 126.163 120.400 -0.273 0.000 2.324 74 K HA 0.553 4.873 4.320 0.001 0.000 0.253 74 K C -1.504 174.974 176.600 -0.203 0.000 0.932 74 K CA -0.524 55.642 56.287 -0.201 0.000 0.799 74 K CB 1.534 33.952 32.500 -0.137 0.000 1.154 74 K HN 0.705 nan 8.250 nan 0.000 0.425 75 I N 3.002 123.424 120.570 -0.247 0.000 2.382 75 I HA 0.133 4.303 4.170 0.001 0.000 0.286 75 I C 1.253 177.203 176.117 -0.278 0.000 1.002 75 I CA -0.377 60.708 61.300 -0.358 0.000 1.135 75 I CB 1.993 39.748 38.000 -0.410 0.000 1.288 75 I HN 0.558 nan 8.210 nan 0.000 0.448 76 S N 4.794 120.331 115.700 -0.271 0.000 2.363 76 S HA -0.074 4.396 4.470 0.001 0.000 0.218 76 S C 0.612 175.107 174.600 -0.176 0.000 1.035 76 S CA 1.322 59.408 58.200 -0.190 0.000 1.043 76 S CB -0.090 63.010 63.200 -0.167 0.000 0.986 76 S HN 0.558 nan 8.310 nan 0.000 0.423 77 R N 0.537 120.917 120.500 -0.200 0.000 2.439 77 R HA 0.581 4.921 4.340 0.001 0.000 0.310 77 R C -1.328 174.858 176.300 -0.189 0.000 0.955 77 R CA -0.262 55.743 56.100 -0.159 0.000 0.853 77 R CB 1.412 31.639 30.300 -0.123 0.000 1.171 77 R HN 0.008 nan 8.270 nan 0.000 0.449 78 V N 2.874 122.698 119.914 -0.149 0.000 2.583 78 V HA 0.266 4.387 4.120 0.001 0.000 0.287 78 V C 0.325 176.369 176.094 -0.083 0.000 1.051 78 V CA -0.133 62.088 62.300 -0.131 0.000 1.010 78 V CB 1.220 32.986 31.823 -0.094 0.000 0.988 78 V HN 0.696 nan 8.190 nan 0.000 0.478 79 E N 1.925 122.088 120.200 -0.061 0.000 2.359 79 E HA 0.605 4.955 4.350 0.001 0.000 0.266 79 E C 0.892 177.498 176.600 0.011 0.000 0.920 79 E CA -0.345 56.039 56.400 -0.027 0.000 0.788 79 E CB 1.993 31.676 29.700 -0.028 0.000 1.279 79 E HN 0.622 nan 8.360 nan 0.000 0.438 80 A N 1.612 124.440 122.820 0.013 0.000 1.940 80 A HA -0.309 4.011 4.320 0.001 0.000 0.221 80 A C 1.763 179.384 177.584 0.063 0.000 1.190 80 A CA 2.561 54.614 52.037 0.028 0.000 0.647 80 A CB -0.897 18.111 19.000 0.013 0.000 0.821 80 A HN 0.752 nan 8.150 nan 0.000 0.457 81 E N -0.409 119.834 120.200 0.072 0.000 2.478 81 E HA -0.100 4.250 4.350 0.001 0.000 0.198 81 E C 0.513 177.211 176.600 0.163 0.000 1.046 81 E CA 1.077 57.547 56.400 0.117 0.000 0.870 81 E CB -0.198 29.567 29.700 0.108 0.000 0.818 81 E HN 0.507 nan 8.360 nan 0.000 0.527 82 D N 0.674 121.150 120.400 0.127 0.000 2.340 82 D HA 0.018 4.658 4.640 0.001 0.000 0.220 82 D C -0.092 176.345 176.300 0.229 0.000 1.039 82 D CA 0.120 54.185 54.000 0.108 0.000 0.866 82 D CB 0.341 41.211 40.800 0.116 0.000 0.913 82 D HN 0.073 nan 8.370 nan 0.000 0.523 83 V N 0.794 120.876 119.914 0.280 0.000 2.540 83 V HA 0.439 4.559 4.120 0.001 0.000 0.297 83 V C 1.132 177.513 176.094 0.479 0.000 1.024 83 V CA 0.865 63.352 62.300 0.313 0.000 1.105 83 V CB 0.626 32.558 31.823 0.182 0.000 0.938 83 V HN 0.369 nan 8.190 nan 0.000 0.482 84 G N 3.943 113.017 108.800 0.456 0.000 2.350 84 G HA2 0.301 4.262 3.960 0.001 0.000 0.276 84 G HA3 0.301 4.262 3.960 0.001 0.000 0.276 84 G C -1.446 173.637 174.900 0.306 0.000 1.313 84 G CA -0.318 44.971 45.100 0.314 0.000 0.903 84 G HN 0.629 nan 8.290 nan 0.000 0.490 85 V N 0.300 120.263 119.914 0.082 0.000 2.483 85 V HA 0.716 4.836 4.120 0.001 0.000 0.295 85 V C -0.991 175.143 176.094 0.066 0.000 1.035 85 V CA -0.647 61.707 62.300 0.089 0.000 0.896 85 V CB 1.224 33.057 31.823 0.017 0.000 0.986 85 V HN 0.614 nan 8.190 nan 0.000 0.447 86 Y N 2.949 123.327 120.300 0.130 0.000 2.429 86 Y HA 0.753 5.303 4.550 0.001 0.000 0.342 86 Y C -0.615 175.348 175.900 0.106 0.000 1.004 86 Y CA -0.756 57.515 58.100 0.286 0.000 1.075 86 Y CB 1.893 40.510 38.460 0.263 0.000 1.214 86 Y HN 0.539 nan 8.280 nan 0.000 0.455 87 Y N 0.346 120.949 120.300 0.504 0.000 2.545 87 Y HA 0.582 5.133 4.550 0.001 0.000 0.348 87 Y C -0.479 175.572 175.900 0.252 0.000 1.002 87 Y CA -1.711 56.591 58.100 0.336 0.000 1.039 87 Y CB 1.606 40.179 38.460 0.189 0.000 1.271 87 Y HN 0.703 nan 8.280 nan 0.000 0.467 88 c N 0.264 118.917 118.600 0.088 0.000 2.329 88 c HA 0.644 5.215 4.570 0.001 0.000 0.329 88 c C -1.003 173.027 174.090 -0.101 0.000 1.275 88 c CA -0.878 55.157 56.329 -0.490 0.000 1.726 88 c CB 0.313 42.245 42.510 -0.965 0.000 2.291 88 c HN 0.839 nan 8.230 nan 0.000 0.514 89 W N 5.021 126.131 121.300 -0.317 0.000 2.619 89 W HA 0.417 5.077 4.660 0.001 0.000 0.327 89 W C -0.884 175.506 176.519 -0.215 0.000 1.027 89 W CA -0.309 56.929 57.345 -0.178 0.000 1.233 89 W CB 1.601 31.003 29.460 -0.096 0.000 1.370 89 W HN 0.918 nan 8.180 nan 0.000 0.453 90 Q N 3.269 123.203 119.800 0.224 0.000 2.241 90 Q HA 0.532 4.873 4.340 0.001 0.000 0.254 90 Q C -0.267 175.751 176.000 0.030 0.000 0.917 90 Q CA -0.020 55.821 55.803 0.064 0.000 0.919 90 Q CB 1.860 30.617 28.738 0.032 0.000 1.237 90 Q HN 0.793 nan 8.270 nan 0.000 0.434 91 G N 2.155 110.841 108.800 -0.190 0.000 3.829 91 G HA2 0.058 4.018 3.960 0.001 0.000 0.279 91 G HA3 0.058 4.018 3.960 0.001 0.000 0.279 91 G C 0.609 175.203 174.900 -0.511 0.000 1.008 91 G CA 0.149 44.826 45.100 -0.705 0.000 0.840 91 G HN 0.663 nan 8.290 nan 0.000 0.474 92 T N 0.500 114.927 114.554 -0.211 0.000 2.851 92 T HA 0.080 4.430 4.350 0.001 0.000 0.262 92 T C 0.780 175.289 174.700 -0.317 0.000 1.043 92 T CA 0.655 62.631 62.100 -0.206 0.000 1.140 92 T CB -0.066 68.714 68.868 -0.148 0.000 0.872 92 T HN 0.282 nan 8.240 nan 0.000 0.446 93 H N -0.772 118.317 119.070 0.031 0.000 2.525 93 H HA 0.395 4.952 4.556 0.001 0.000 0.340 93 H C -1.244 174.195 175.328 0.185 0.000 1.168 93 H CA -1.063 55.046 56.048 0.102 0.000 1.247 93 H CB 1.062 30.875 29.762 0.085 0.000 1.568 93 H HN 0.132 nan 8.280 nan 0.000 0.536 94 F N 2.595 122.672 119.950 0.212 0.000 2.361 94 F HA 0.223 4.750 4.527 0.001 0.000 0.364 94 F C -0.129 175.754 175.800 0.138 0.000 1.117 94 F CA -0.408 57.705 58.000 0.189 0.000 1.071 94 F CB 0.178 39.247 39.000 0.116 0.000 1.188 94 F HN 0.439 nan 8.300 nan 0.000 0.464 95 H N 3.493 122.464 119.070 -0.166 0.000 2.489 95 H HA 0.466 5.022 4.556 0.001 0.000 0.322 95 H C -0.196 175.081 175.328 -0.084 0.000 1.091 95 H CA -0.875 55.189 56.048 0.026 0.000 1.291 95 H CB 1.451 31.367 29.762 0.257 0.000 1.436 95 H HN 0.563 nan 8.280 nan 0.000 0.480 96 T N 0.479 115.041 114.554 0.014 0.000 2.893 96 T HA 0.571 4.921 4.350 0.001 0.000 0.291 96 T C -0.091 174.442 174.700 -0.279 0.000 1.028 96 T CA -0.785 61.226 62.100 -0.148 0.000 0.995 96 T CB 1.574 70.397 68.868 -0.075 0.000 1.051 96 T HN 0.252 nan 8.240 nan 0.000 0.470 100 G N -0.909 107.946 108.800 0.092 0.000 2.625 100 G HA2 0.493 4.454 3.960 0.001 0.000 0.214 100 G HA3 0.493 4.454 3.960 0.001 0.000 0.214 100 G C 1.251 176.142 174.900 -0.014 0.000 1.132 100 G CA 1.514 46.663 45.100 0.081 0.000 0.782 100 G HN 2.343 nan 8.290 nan 0.000 0.538 101 G N -1.887 106.811 108.800 -0.169 0.000 2.733 101 G HA2 0.127 4.087 3.960 0.001 0.000 0.686 101 G HA3 0.127 4.087 3.960 0.001 0.000 0.686 101 G C -0.515 174.247 174.900 -0.231 0.000 1.373 101 G CA -0.311 44.383 45.100 -0.676 0.000 0.838 101 G HN 0.749 nan 8.290 nan 0.000 0.588 102 T N 1.429 115.903 114.554 -0.133 0.000 2.937 102 T HA 0.510 4.861 4.350 0.001 0.000 0.297 102 T C 0.111 174.878 174.700 0.111 0.000 0.991 102 T CA -0.613 61.505 62.100 0.030 0.000 0.990 102 T CB 1.710 70.633 68.868 0.091 0.000 0.991 102 T HN 0.750 nan 8.240 nan 0.000 0.440 103 K N 3.402 123.856 120.400 0.091 0.000 2.205 103 K HA 0.507 4.827 4.320 0.001 0.000 0.279 103 K C -0.839 175.864 176.600 0.171 0.000 1.027 103 K CA -0.790 55.584 56.287 0.144 0.000 0.932 103 K CB 0.602 33.160 32.500 0.097 0.000 1.032 103 K HN 0.315 nan 8.250 nan 0.000 0.466 104 L N 4.035 125.404 121.223 0.243 0.000 2.341 104 L HA 0.404 4.744 4.340 0.001 0.000 0.278 104 L C -0.535 176.447 176.870 0.187 0.000 1.005 104 L CA 0.013 54.974 54.840 0.202 0.000 0.818 104 L CB 1.420 43.645 42.059 0.276 0.000 1.259 104 L HN 0.929 nan 8.230 nan 0.000 0.418 105 E N 2.351 122.640 120.200 0.147 0.000 2.989 105 E HA 0.863 5.214 4.350 0.001 0.000 0.182 105 E C -1.205 175.484 176.600 0.148 0.000 0.730 105 E CA -0.710 55.789 56.400 0.164 0.000 1.204 105 E CB 1.587 31.392 29.700 0.176 0.000 1.863 105 E HN 0.729 nan 8.360 nan 0.000 0.366 109 A N 1.718 124.392 122.820 -0.244 0.000 2.483 109 A HA 0.220 4.540 4.320 0.001 0.000 0.238 109 A C -0.422 177.138 177.584 -0.040 0.000 1.070 109 A CA 0.127 52.102 52.037 -0.104 0.000 0.770 109 A CB -0.021 18.954 19.000 -0.042 0.000 1.008 109 A HN 0.587 nan 8.150 nan 0.000 0.497 110 D N 0.413 120.870 120.400 0.096 0.000 2.443 110 D HA 0.460 5.101 4.640 0.001 0.000 0.239 110 D C 0.184 176.631 176.300 0.245 0.000 1.136 110 D CA 1.367 55.518 54.000 0.252 0.000 0.879 110 D CB 1.067 41.997 40.800 0.217 0.000 1.195 110 D HN 0.763 nan 8.370 nan 0.000 0.443 111 A N 0.794 123.833 122.820 0.365 0.000 2.475 111 A HA 0.730 5.050 4.320 0.001 0.000 0.301 111 A C -0.913 176.860 177.584 0.314 0.000 1.059 111 A CA -0.702 51.507 52.037 0.287 0.000 0.710 111 A CB 1.704 20.850 19.000 0.243 0.000 1.288 111 A HN 0.523 nan 8.150 nan 0.000 0.408 112 A N 2.714 125.656 122.820 0.203 0.000 2.301 112 A HA 0.823 5.143 4.320 0.001 0.000 0.312 112 A C -2.494 175.128 177.584 0.063 0.000 1.182 112 A CA -1.661 50.449 52.037 0.122 0.000 0.826 112 A CB 0.135 19.200 19.000 0.108 0.000 1.134 112 A HN 0.596 nan 8.150 nan 0.000 0.501 113 P HA 0.221 nan 4.420 nan 0.000 0.279 113 P C -0.542 176.763 177.300 0.008 0.000 1.239 113 P CA 0.046 63.143 63.100 -0.005 0.000 0.789 113 P CB 0.854 32.357 31.700 -0.329 0.000 0.933 114 T N 2.336 116.929 114.554 0.065 0.000 2.727 114 T HA 0.258 4.609 4.350 0.001 0.000 0.298 114 T C 0.451 175.181 174.700 0.050 0.000 0.942 114 T CA -0.330 61.799 62.100 0.048 0.000 0.997 114 T CB 0.166 69.071 68.868 0.061 0.000 0.917 114 T HN 0.101 nan 8.240 nan 0.000 0.487 115 V N 3.488 123.409 119.914 0.012 0.000 2.686 115 V HA 0.551 4.671 4.120 0.001 0.000 0.295 115 V C 0.279 176.384 176.094 0.018 0.000 1.057 115 V CA -0.540 61.764 62.300 0.007 0.000 1.012 115 V CB 1.533 33.321 31.823 -0.058 0.000 1.006 115 V HN 0.968 nan 8.190 nan 0.000 0.477 116 S N 4.247 119.975 115.700 0.046 0.000 2.720 116 S HA 0.541 5.011 4.470 0.001 0.000 0.278 116 S C -0.691 173.824 174.600 -0.142 0.000 1.172 116 S CA -0.349 57.830 58.200 -0.035 0.000 1.019 116 S CB 1.401 64.685 63.200 0.141 0.000 1.049 116 S HN 0.637 nan 8.310 nan 0.000 0.483 117 I N 2.999 123.395 120.570 -0.290 0.000 2.498 117 I HA 0.653 4.824 4.170 0.001 0.000 0.301 117 I C -1.647 174.174 176.117 -0.493 0.000 0.984 117 I CA -1.086 60.110 61.300 -0.173 0.000 1.204 117 I CB 0.917 38.952 38.000 0.058 0.000 1.362 117 I HN 0.601 nan 8.210 nan 0.000 0.471 118 F N 6.320 126.322 119.950 0.087 0.000 2.562 118 F HA 0.434 4.962 4.527 0.001 0.000 0.319 118 F C -2.324 173.420 175.800 -0.093 0.000 1.154 118 F CA -1.927 56.050 58.000 -0.039 0.000 0.931 118 F CB 1.501 40.467 39.000 -0.058 0.000 1.198 118 F HN 0.250 nan 8.300 nan 0.000 0.444 119 P HA 0.138 nan 4.420 nan 0.000 0.272 119 P C -2.480 174.717 177.300 -0.172 0.000 1.223 119 P CA -1.123 61.748 63.100 -0.383 0.000 0.784 119 P CB 0.007 31.215 31.700 -0.820 0.000 0.923 120 P HA 0.004 nan 4.420 nan 0.000 0.267 120 P C -0.325 176.867 177.300 -0.179 0.000 1.209 120 P CA 0.090 63.045 63.100 -0.241 0.000 0.763 120 P CB 0.196 31.633 31.700 -0.439 0.000 0.816 121 S N 1.852 117.476 115.700 -0.127 0.000 2.563 121 S HA -0.030 4.440 4.470 0.001 0.000 0.294 121 S C 1.608 176.153 174.600 -0.091 0.000 1.279 121 S CA 0.081 58.226 58.200 -0.092 0.000 1.069 121 S CB -0.174 62.980 63.200 -0.077 0.000 0.828 121 S HN 0.558 nan 8.310 nan 0.000 0.497 122 S N 2.360 118.020 115.700 -0.066 0.000 2.402 122 S HA -0.246 4.224 4.470 0.001 0.000 0.233 122 S C 1.365 175.936 174.600 -0.047 0.000 1.030 122 S CA 1.309 59.479 58.200 -0.050 0.000 1.003 122 S CB -0.799 62.384 63.200 -0.028 0.000 0.813 122 S HN 0.879 nan 8.310 nan 0.000 0.477 123 E N 1.121 121.293 120.200 -0.046 0.000 2.160 123 E HA -0.240 4.111 4.350 0.001 0.000 0.195 123 E C 2.243 178.815 176.600 -0.048 0.000 0.991 123 E CA 1.350 57.725 56.400 -0.041 0.000 0.810 123 E CB -0.236 29.441 29.700 -0.039 0.000 0.742 123 E HN 0.803 nan 8.360 nan 0.000 0.466 124 Q N 0.623 120.384 119.800 -0.065 0.000 2.339 124 Q HA -0.007 4.333 4.340 0.001 0.000 0.205 124 Q C 2.174 178.128 176.000 -0.077 0.000 0.925 124 Q CA 0.057 55.817 55.803 -0.072 0.000 0.898 124 Q CB 0.255 28.937 28.738 -0.094 0.000 1.013 124 Q HN 0.275 nan 8.270 nan 0.000 0.504 125 L N 0.796 121.969 121.223 -0.083 0.000 2.017 125 L HA -0.129 4.212 4.340 0.001 0.000 0.208 125 L C 2.151 178.999 176.870 -0.036 0.000 1.073 125 L CA 1.759 56.555 54.840 -0.073 0.000 0.745 125 L CB -0.478 41.543 42.059 -0.063 0.000 0.894 125 L HN 0.348 nan 8.230 nan 0.000 0.432 126 T N -4.012 110.525 114.554 -0.028 0.000 3.439 126 T HA 0.015 4.366 4.350 0.001 0.000 0.251 126 T C 1.231 175.921 174.700 -0.017 0.000 1.108 126 T CA 0.546 62.637 62.100 -0.016 0.000 0.982 126 T CB -0.270 68.591 68.868 -0.012 0.000 1.024 126 T HN 0.402 nan 8.240 nan 0.000 0.573 127 S N -1.015 114.671 115.700 -0.024 0.000 2.578 127 S HA 0.572 5.043 4.470 0.001 0.000 0.228 127 S C 1.684 176.272 174.600 -0.019 0.000 1.022 127 S CA 0.139 58.326 58.200 -0.022 0.000 0.967 127 S CB 0.233 63.416 63.200 -0.028 0.000 0.914 127 S HN 0.952 nan 8.310 nan 0.000 0.515 128 G N -0.004 108.785 108.800 -0.019 0.000 2.211 128 G HA2 0.068 4.028 3.960 0.001 0.000 0.201 128 G HA3 0.068 4.028 3.960 0.001 0.000 0.201 128 G C 0.347 175.238 174.900 -0.016 0.000 0.997 128 G CA -0.198 44.895 45.100 -0.011 0.000 0.652 128 G HN 1.119 nan 8.290 nan 0.000 0.500 129 G N -0.892 107.885 108.800 -0.038 0.000 3.140 129 G HA2 0.958 4.918 3.960 0.001 0.000 0.271 129 G HA3 0.958 4.918 3.960 0.001 0.000 0.271 129 G C -0.669 174.166 174.900 -0.109 0.000 1.370 129 G CA 0.059 45.126 45.100 -0.054 0.000 1.014 129 G HN 1.738 nan 8.290 nan 0.000 0.541 130 A N -0.504 122.228 122.820 -0.147 0.000 2.485 130 A HA 0.659 4.979 4.320 0.001 0.000 0.285 130 A C -0.707 176.728 177.584 -0.249 0.000 1.045 130 A CA -0.354 51.509 52.037 -0.289 0.000 0.792 130 A CB 1.198 19.899 19.000 -0.497 0.000 1.307 130 A HN 0.837 nan 8.150 nan 0.000 0.406 131 S N 1.324 116.882 115.700 -0.237 0.000 2.498 131 S HA 0.508 4.979 4.470 0.001 0.000 0.324 131 S C -0.195 174.296 174.600 -0.181 0.000 1.071 131 S CA -0.421 57.663 58.200 -0.192 0.000 1.113 131 S CB 1.111 64.223 63.200 -0.147 0.000 0.976 131 S HN 0.714 nan 8.310 nan 0.000 0.462 132 V N 4.799 124.602 119.914 -0.185 0.000 2.364 132 V HA 0.403 4.524 4.120 0.001 0.000 0.272 132 V C 0.092 176.145 176.094 -0.068 0.000 1.036 132 V CA -0.563 61.703 62.300 -0.057 0.000 0.880 132 V CB 0.990 32.830 31.823 0.027 0.000 0.991 132 V HN 0.597 nan 8.190 nan 0.000 0.460 133 V N 3.954 123.929 119.914 0.101 0.000 2.732 133 V HA 0.523 4.643 4.120 0.001 0.000 0.310 133 V C -0.151 176.101 176.094 0.264 0.000 1.053 133 V CA -0.471 61.880 62.300 0.085 0.000 0.957 133 V CB 2.017 33.729 31.823 -0.185 0.000 1.018 133 V HN 0.978 nan 8.190 nan 0.000 0.452 134 c N 4.596 123.307 118.600 0.185 0.000 2.535 134 c HA 0.714 5.285 4.570 0.001 0.000 0.319 134 c C -1.153 172.919 174.090 -0.030 0.000 1.171 134 c CA -0.675 55.708 56.329 0.089 0.000 1.394 134 c CB 0.419 42.917 42.510 -0.020 0.000 1.990 134 c HN 0.678 nan 8.230 nan 0.000 0.466 135 F N 5.684 125.745 119.950 0.184 0.000 2.426 135 F HA 0.659 5.186 4.527 0.001 0.000 0.348 135 F C -0.089 175.752 175.800 0.068 0.000 1.124 135 F CA -0.796 57.289 58.000 0.141 0.000 1.008 135 F CB 1.396 40.526 39.000 0.216 0.000 1.139 135 F HN 0.291 nan 8.300 nan 0.000 0.452 136 L N 5.431 126.807 121.223 0.255 0.000 2.295 136 L HA 0.423 4.764 4.340 0.001 0.000 0.281 136 L C -0.217 176.837 176.870 0.307 0.000 1.018 136 L CA -0.178 54.748 54.840 0.143 0.000 0.841 136 L CB 0.492 42.523 42.059 -0.047 0.000 1.218 136 L HN 0.511 nan 8.230 nan 0.000 0.424 137 N N 1.992 120.852 118.700 0.266 0.000 2.432 137 N HA 0.327 5.068 4.740 0.001 0.000 0.292 137 N C -0.524 175.160 175.510 0.289 0.000 1.193 137 N CA -0.915 52.287 53.050 0.253 0.000 0.878 137 N CB 1.269 39.824 38.487 0.113 0.000 1.252 137 N HN 0.402 nan 8.380 nan 0.000 0.520 138 N N 0.314 119.102 118.700 0.147 0.000 2.666 138 N HA -0.218 4.523 4.740 0.001 0.000 0.274 138 N C -1.285 174.341 175.510 0.194 0.000 1.043 138 N CA 0.919 54.026 53.050 0.094 0.000 0.782 138 N CB -1.453 37.076 38.487 0.071 0.000 0.912 138 N HN 0.429 nan 8.380 nan 0.000 0.556 139 F N -1.936 118.075 119.950 0.103 0.000 2.620 139 F HA 0.817 5.344 4.527 0.001 0.000 0.320 139 F C -0.684 175.277 175.800 0.269 0.000 1.069 139 F CA -1.486 56.559 58.000 0.075 0.000 0.953 139 F CB 1.550 40.433 39.000 -0.195 0.000 1.322 139 F HN 0.024 nan 8.300 nan 0.000 0.479 140 Y N 2.261 122.798 120.300 0.395 0.000 2.513 140 Y HA 0.536 5.086 4.550 0.001 0.000 0.340 140 Y C -2.824 173.411 175.900 0.558 0.000 1.055 140 Y CA -2.185 56.161 58.100 0.411 0.000 1.020 140 Y CB 2.795 41.412 38.460 0.261 0.000 1.301 140 Y HN 0.527 nan 8.280 nan 0.000 0.453 141 P HA 0.104 nan 4.420 nan 0.000 0.286 141 P C -0.155 177.086 177.300 -0.098 0.000 1.293 141 P CA -0.072 62.803 63.100 -0.375 0.000 0.770 141 P CB 1.447 33.039 31.700 -0.179 0.000 1.206 142 K N 0.050 120.156 120.400 -0.490 0.000 1.991 142 K HA -0.186 4.135 4.320 0.001 0.000 0.212 142 K C 0.557 177.184 176.600 0.044 0.000 1.049 142 K CA 1.476 57.449 56.287 -0.523 0.000 0.932 142 K CB -0.911 31.108 32.500 -0.802 0.000 0.717 142 K HN 0.526 nan 8.250 nan 0.000 0.441 143 D N 0.447 120.838 120.400 -0.016 0.000 2.586 143 D HA 0.027 4.667 4.640 0.001 0.000 0.234 143 D C -0.327 176.122 176.300 0.248 0.000 1.132 143 D CA 0.703 54.746 54.000 0.071 0.000 0.860 143 D CB 0.286 41.078 40.800 -0.014 0.000 1.159 143 D HN 0.274 nan 8.370 nan 0.000 0.490 144 I N 1.961 122.693 120.570 0.271 0.000 3.105 144 I HA 0.319 4.490 4.170 0.001 0.000 0.309 144 I C -1.994 174.243 176.117 0.199 0.000 1.438 144 I CA -0.820 60.617 61.300 0.229 0.000 0.938 144 I CB 1.723 39.800 38.000 0.129 0.000 1.328 144 I HN 0.739 nan 8.210 nan 0.000 0.522 145 N N 2.968 121.726 118.700 0.098 0.000 2.484 145 N HA 0.586 5.327 4.740 0.001 0.000 0.269 145 N C -2.152 173.360 175.510 0.004 0.000 1.237 145 N CA -0.504 52.601 53.050 0.092 0.000 0.838 145 N CB 2.540 41.070 38.487 0.072 0.000 1.593 145 N HN 0.312 nan 8.380 nan 0.000 0.485 146 V N 0.318 120.233 119.914 0.002 0.000 2.638 146 V HA 0.486 4.607 4.120 0.001 0.000 0.306 146 V C -0.277 175.776 176.094 -0.070 0.000 1.052 146 V CA -0.770 61.473 62.300 -0.095 0.000 0.885 146 V CB 1.752 33.477 31.823 -0.164 0.000 0.999 146 V HN 0.615 nan 8.190 nan 0.000 0.424 147 K N 2.677 122.995 120.400 -0.136 0.000 2.156 147 K HA 0.568 4.889 4.320 0.001 0.000 0.254 147 K C -1.623 174.870 176.600 -0.178 0.000 0.950 147 K CA -0.487 55.762 56.287 -0.063 0.000 0.849 147 K CB 2.235 34.706 32.500 -0.049 0.000 1.100 147 K HN 0.622 nan 8.250 nan 0.000 0.434 148 W N 2.100 123.386 121.300 -0.024 0.000 2.532 148 W HA 0.348 5.009 4.660 0.001 0.000 0.321 148 W C -0.347 176.137 176.519 -0.059 0.000 1.037 148 W CA -0.550 56.778 57.345 -0.028 0.000 1.220 148 W CB 1.450 30.905 29.460 -0.007 0.000 1.361 148 W HN 0.173 nan 8.180 nan 0.000 0.468 149 K N 4.781 125.249 120.400 0.114 0.000 2.413 149 K HA 0.540 4.860 4.320 0.001 0.000 0.257 149 K C -0.802 175.748 176.600 -0.083 0.000 0.946 149 K CA -0.750 55.535 56.287 -0.002 0.000 0.823 149 K CB 1.890 34.361 32.500 -0.048 0.000 1.109 149 K HN 0.371 nan 8.250 nan 0.000 0.427 150 I N 3.319 123.772 120.570 -0.195 0.000 2.328 150 I HA 0.080 4.250 4.170 0.001 0.000 0.287 150 I C -0.324 175.574 176.117 -0.365 0.000 1.012 150 I CA -0.280 60.753 61.300 -0.445 0.000 1.195 150 I CB 1.146 38.759 38.000 -0.645 0.000 1.350 150 I HN 0.692 nan 8.210 nan 0.000 0.464 151 D N 5.296 125.512 120.400 -0.307 0.000 2.945 151 D HA -0.201 4.439 4.640 0.001 0.000 0.225 151 D C 1.055 177.286 176.300 -0.114 0.000 1.158 151 D CA 1.642 55.541 54.000 -0.169 0.000 0.805 151 D CB -0.864 39.878 40.800 -0.096 0.000 1.098 151 D HN 1.113 nan 8.370 nan 0.000 0.426 152 G N -1.681 107.050 108.800 -0.116 0.000 2.349 152 G HA2 -0.264 3.697 3.960 0.001 0.000 0.213 152 G HA3 -0.264 3.697 3.960 0.001 0.000 0.213 152 G C 0.330 175.187 174.900 -0.072 0.000 1.044 152 G CA 0.334 45.387 45.100 -0.079 0.000 0.633 152 G HN 0.781 nan 8.290 nan 0.000 0.506 153 S N 1.227 116.875 115.700 -0.087 0.000 2.565 153 S HA 0.518 4.988 4.470 0.001 0.000 0.276 153 S C 0.013 174.573 174.600 -0.068 0.000 1.326 153 S CA -0.031 58.125 58.200 -0.073 0.000 1.045 153 S CB 2.300 65.450 63.200 -0.083 0.000 0.918 153 S HN 0.663 nan 8.310 nan 0.000 0.505 154 E N 1.885 122.063 120.200 -0.036 0.000 2.301 154 E HA 0.214 4.565 4.350 0.001 0.000 0.275 154 E C -0.594 176.007 176.600 0.001 0.000 1.030 154 E CA -0.795 55.602 56.400 -0.006 0.000 0.852 154 E CB 0.514 30.217 29.700 0.004 0.000 1.060 154 E HN 0.430 nan 8.360 nan 0.000 0.401 155 R N 2.853 123.376 120.500 0.038 0.000 2.711 155 R HA 0.194 4.535 4.340 0.001 0.000 0.284 155 R C -0.381 175.961 176.300 0.071 0.000 0.968 155 R CA -0.780 55.337 56.100 0.028 0.000 0.924 155 R CB 1.427 31.731 30.300 0.007 0.000 1.162 155 R HN 0.591 nan 8.270 nan 0.000 0.465 156 Q N -0.728 119.099 119.800 0.046 0.000 2.093 156 Q HA 0.199 4.539 4.340 0.001 0.000 0.217 156 Q C -0.512 175.513 176.000 0.041 0.000 0.785 156 Q CA -0.171 55.669 55.803 0.063 0.000 1.038 156 Q CB 0.012 28.783 28.738 0.055 0.000 1.190 156 Q HN 0.702 nan 8.270 nan 0.000 0.468 157 N N -1.065 117.642 118.700 0.012 0.000 2.265 157 N HA 0.597 5.337 4.740 0.001 0.000 0.300 157 N C 0.282 175.769 175.510 -0.037 0.000 1.148 157 N CA -0.810 52.238 53.050 -0.003 0.000 0.772 157 N CB 1.860 40.346 38.487 -0.001 0.000 1.434 157 N HN 0.138 nan 8.380 nan 0.000 0.481 158 G N -0.360 108.416 108.800 -0.039 0.000 2.258 158 G HA2 -0.284 3.677 3.960 0.001 0.000 0.233 158 G HA3 -0.284 3.677 3.960 0.001 0.000 0.233 158 G C 0.007 174.848 174.900 -0.100 0.000 1.006 158 G CA 0.122 45.179 45.100 -0.072 0.000 0.620 158 G HN 0.550 nan 8.290 nan 0.000 0.511 159 V N 1.567 121.429 119.914 -0.087 0.000 2.673 159 V HA 0.483 4.603 4.120 0.001 0.000 0.303 159 V C 0.409 176.504 176.094 0.002 0.000 1.046 159 V CA 0.484 62.746 62.300 -0.063 0.000 1.126 159 V CB 1.445 33.296 31.823 0.047 0.000 0.934 159 V HN 0.494 nan 8.190 nan 0.000 0.487 160 L N 5.774 127.003 121.223 0.009 0.000 2.439 160 L HA 0.611 4.952 4.340 0.001 0.000 0.270 160 L C -0.522 176.384 176.870 0.060 0.000 0.972 160 L CA -0.115 54.749 54.840 0.039 0.000 0.836 160 L CB 1.911 43.977 42.059 0.012 0.000 1.255 160 L HN 0.636 nan 8.230 nan 0.000 0.404 161 N N 2.256 121.013 118.700 0.096 0.000 2.319 161 N HA 0.709 5.450 4.740 0.001 0.000 0.305 161 N C -1.247 174.319 175.510 0.094 0.000 1.103 161 N CA -0.621 52.452 53.050 0.039 0.000 0.815 161 N CB 2.264 40.764 38.487 0.022 0.000 1.288 161 N HN 0.445 nan 8.380 nan 0.000 0.493 162 S N 0.386 116.061 115.700 -0.042 0.000 2.575 162 S HA 0.479 4.950 4.470 0.001 0.000 0.278 162 S C -1.344 173.269 174.600 0.021 0.000 1.139 162 S CA -0.776 57.496 58.200 0.119 0.000 0.954 162 S CB 1.551 64.820 63.200 0.116 0.000 1.054 162 S HN 0.358 nan 8.310 nan 0.000 0.483 163 W N 1.980 123.357 121.300 0.128 0.000 2.627 163 W HA 0.435 5.095 4.660 0.001 0.000 0.339 163 W C -0.159 176.441 176.519 0.135 0.000 1.058 163 W CA -0.645 56.787 57.345 0.144 0.000 1.223 163 W CB 2.105 31.631 29.460 0.110 0.000 1.389 163 W HN 0.487 nan 8.180 nan 0.000 0.541 164 T N 1.084 115.844 114.554 0.344 0.000 2.943 164 T HA 0.174 4.524 4.350 0.001 0.000 0.284 164 T C 0.038 174.896 174.700 0.265 0.000 1.015 164 T CA -0.771 61.462 62.100 0.221 0.000 1.042 164 T CB 1.588 70.524 68.868 0.114 0.000 1.055 164 T HN 0.195 nan 8.240 nan 0.000 0.500 165 D N 1.170 121.662 120.400 0.153 0.000 2.361 165 D HA -0.003 4.637 4.640 0.001 0.000 0.239 165 D C 0.462 176.716 176.300 -0.077 0.000 1.200 165 D CA -0.034 54.041 54.000 0.126 0.000 0.915 165 D CB 0.593 41.436 40.800 0.072 0.000 1.170 165 D HN 0.511 nan 8.370 nan 0.000 0.444 166 Q N 1.278 120.957 119.800 -0.201 0.000 2.239 166 Q HA -0.062 4.278 4.340 0.001 0.000 0.286 166 Q C -0.661 175.170 176.000 -0.281 0.000 1.102 166 Q CA -0.019 55.425 55.803 -0.600 0.000 0.936 166 Q CB 0.328 28.885 28.738 -0.301 0.000 1.127 166 Q HN 0.258 nan 8.270 nan 0.000 0.380 167 D N 1.587 121.803 120.400 -0.307 0.000 2.493 167 D HA -0.072 4.568 4.640 0.001 0.000 0.240 167 D C 0.508 176.765 176.300 -0.072 0.000 1.142 167 D CA 0.488 54.403 54.000 -0.142 0.000 0.872 167 D CB 0.793 41.516 40.800 -0.129 0.000 1.173 167 D HN 0.582 nan 8.370 nan 0.000 0.467 168 S N 2.325 118.012 115.700 -0.021 0.000 2.660 168 S HA -0.006 4.465 4.470 0.001 0.000 0.223 168 S C 1.281 175.890 174.600 0.016 0.000 0.963 168 S CA 0.081 58.293 58.200 0.021 0.000 0.932 168 S CB 0.201 63.434 63.200 0.055 0.000 0.775 168 S HN 0.470 nan 8.310 nan 0.000 0.531 169 K N 1.715 122.112 120.400 -0.005 0.000 2.362 169 K HA 0.099 4.420 4.320 0.001 0.000 0.203 169 K C 0.671 177.265 176.600 -0.010 0.000 1.198 169 K CA 1.102 57.387 56.287 -0.003 0.000 0.908 169 K CB 0.360 32.857 32.500 -0.005 0.000 1.236 169 K HN 0.350 nan 8.250 nan 0.000 0.487 170 D N -1.294 119.093 120.400 -0.022 0.000 2.469 170 D HA 0.160 4.800 4.640 0.001 0.000 0.215 170 D C -0.336 175.946 176.300 -0.029 0.000 1.154 170 D CA 0.182 54.169 54.000 -0.021 0.000 0.832 170 D CB 0.579 41.372 40.800 -0.011 0.000 1.008 170 D HN 0.039 nan 8.370 nan 0.000 0.506 171 S N -0.851 114.823 115.700 -0.043 0.000 3.270 171 S HA -0.218 4.253 4.470 0.001 0.000 0.293 171 S C 0.846 175.427 174.600 -0.032 0.000 1.278 171 S CA 1.309 59.483 58.200 -0.042 0.000 1.038 171 S CB -2.534 60.656 63.200 -0.017 0.000 1.218 171 S HN 0.849 nan 8.310 nan 0.000 0.659 172 T N -1.514 112.995 114.554 -0.075 0.000 2.865 172 T HA 0.723 5.073 4.350 0.001 0.000 0.302 172 T C 0.046 174.490 174.700 -0.427 0.000 1.078 172 T CA -0.394 61.673 62.100 -0.056 0.000 0.942 172 T CB 0.672 69.541 68.868 0.002 0.000 1.387 172 T HN 0.216 nan 8.240 nan 0.000 0.557 173 Y N -1.515 118.587 120.300 -0.330 0.000 2.790 173 Y HA 0.700 5.250 4.550 0.001 0.000 0.323 173 Y C 0.238 175.839 175.900 -0.499 0.000 1.230 173 Y CA -0.875 56.948 58.100 -0.461 0.000 1.121 173 Y CB 2.350 40.394 38.460 -0.692 0.000 1.328 173 Y HN 0.855 nan 8.280 nan 0.000 0.514 174 S N 0.951 116.595 115.700 -0.094 0.000 2.588 174 S HA 0.684 5.155 4.470 0.001 0.000 0.269 174 S C -1.717 172.968 174.600 0.141 0.000 1.157 174 S CA -0.880 57.378 58.200 0.097 0.000 0.824 174 S CB 2.247 65.483 63.200 0.061 0.000 1.126 174 S HN 0.572 nan 8.310 nan 0.000 0.464 175 M N 2.372 122.064 119.600 0.154 0.000 2.414 175 M HA 0.460 4.941 4.480 0.001 0.000 0.287 175 M C -1.715 174.597 176.300 0.020 0.000 1.181 175 M CA -0.335 54.897 55.300 -0.113 0.000 0.933 175 M CB 2.059 34.374 32.600 -0.474 0.000 1.732 175 M HN 0.826 nan 8.290 nan 0.000 0.486 176 S N 1.908 117.604 115.700 -0.007 0.000 2.503 176 S HA 0.776 5.247 4.470 0.001 0.000 0.301 176 S C -0.925 173.669 174.600 -0.010 0.000 1.087 176 S CA -0.592 57.665 58.200 0.096 0.000 1.042 176 S CB 1.964 65.285 63.200 0.203 0.000 1.043 176 S HN 0.647 nan 8.310 nan 0.000 0.489 177 S N 1.906 117.640 115.700 0.058 0.000 2.733 177 S HA 0.684 5.155 4.470 0.001 0.000 0.294 177 S C -0.598 174.162 174.600 0.267 0.000 1.149 177 S CA -0.472 57.840 58.200 0.187 0.000 1.034 177 S CB 0.897 64.279 63.200 0.303 0.000 1.015 177 S HN 1.151 nan 8.310 nan 0.000 0.486 178 T N 2.546 117.134 114.554 0.056 0.000 2.856 178 T HA 0.715 5.065 4.350 0.001 0.000 0.283 178 T C -0.974 173.503 174.700 -0.371 0.000 1.008 178 T CA -0.832 61.187 62.100 -0.135 0.000 0.997 178 T CB 1.425 70.224 68.868 -0.116 0.000 0.992 178 T HN 0.455 nan 8.240 nan 0.000 0.454 179 L N 3.172 124.006 121.223 -0.648 0.000 2.324 179 L HA 0.523 4.864 4.340 0.001 0.000 0.274 179 L C -0.258 176.405 176.870 -0.345 0.000 1.012 179 L CA -0.131 54.313 54.840 -0.660 0.000 0.859 179 L CB 1.040 42.404 42.059 -1.157 0.000 1.224 179 L HN 0.914 nan 8.230 nan 0.000 0.429 180 T N 6.466 120.890 114.554 -0.218 0.000 2.749 180 T HA 0.653 5.004 4.350 0.001 0.000 0.295 180 T C -0.263 174.385 174.700 -0.087 0.000 0.936 180 T CA -0.198 61.819 62.100 -0.137 0.000 1.060 180 T CB 0.487 69.296 68.868 -0.100 0.000 0.904 180 T HN 0.511 nan 8.240 nan 0.000 0.500 181 L N 0.391 121.583 121.223 -0.052 0.000 2.403 181 L HA 0.860 5.201 4.340 0.001 0.000 0.253 181 L C 0.348 177.232 176.870 0.023 0.000 1.045 181 L CA -1.273 53.573 54.840 0.011 0.000 0.845 181 L CB 0.545 42.651 42.059 0.079 0.000 1.447 181 L HN 0.530 nan 8.230 nan 0.000 0.411 182 T N -2.971 111.616 114.554 0.055 0.000 2.868 182 T HA 0.248 4.599 4.350 0.001 0.000 0.292 182 T C 0.801 175.560 174.700 0.098 0.000 1.028 182 T CA 0.053 62.185 62.100 0.053 0.000 1.059 182 T CB 0.944 69.844 68.868 0.052 0.000 0.991 182 T HN 0.931 nan 8.240 nan 0.000 0.531 183 K N 0.499 120.943 120.400 0.073 0.000 2.097 183 K HA -0.157 4.164 4.320 0.001 0.000 0.205 183 K C 1.504 178.202 176.600 0.163 0.000 1.050 183 K CA 1.464 57.821 56.287 0.118 0.000 0.938 183 K CB -0.225 32.312 32.500 0.062 0.000 0.718 183 K HN 0.633 nan 8.250 nan 0.000 0.442 184 D N 0.883 121.348 120.400 0.108 0.000 2.104 184 D HA -0.203 4.437 4.640 0.001 0.000 0.194 184 D C 1.784 178.151 176.300 0.112 0.000 0.994 184 D CA 1.221 55.274 54.000 0.089 0.000 0.830 184 D CB -0.010 40.825 40.800 0.058 0.000 0.959 184 D HN 0.434 nan 8.370 nan 0.000 0.452 185 E N -0.527 119.761 120.200 0.146 0.000 2.051 185 E HA -0.218 4.133 4.350 0.001 0.000 0.192 185 E C 2.159 178.941 176.600 0.304 0.000 0.991 185 E CA 0.687 57.206 56.400 0.197 0.000 0.799 185 E CB -0.141 29.671 29.700 0.186 0.000 0.748 185 E HN 0.252 nan 8.360 nan 0.000 0.449 186 Y N 1.905 122.322 120.300 0.195 0.000 2.097 186 Y HA -0.215 4.335 4.550 0.001 0.000 0.282 186 Y C 1.997 178.043 175.900 0.244 0.000 1.152 186 Y CA 2.058 60.314 58.100 0.261 0.000 1.136 186 Y CB -0.007 38.524 38.460 0.118 0.000 0.975 186 Y HN 0.072 nan 8.280 nan 0.000 0.498 187 E N -0.088 120.211 120.200 0.165 0.000 2.338 187 E HA -0.159 4.192 4.350 0.001 0.000 0.197 187 E C 1.995 178.575 176.600 -0.034 0.000 1.007 187 E CA 0.636 57.066 56.400 0.049 0.000 0.849 187 E CB -0.087 29.668 29.700 0.091 0.000 0.774 187 E HN 0.516 nan 8.360 nan 0.000 0.506 188 R N 0.457 120.911 120.500 -0.077 0.000 2.119 188 R HA 0.060 4.401 4.340 0.001 0.000 0.222 188 R C 0.515 176.591 176.300 -0.373 0.000 1.088 188 R CA 0.635 56.584 56.100 -0.252 0.000 0.984 188 R CB -0.505 29.551 30.300 -0.407 0.000 0.884 188 R HN 0.348 nan 8.270 nan 0.000 0.447 189 H N -0.097 118.938 119.070 -0.058 0.000 2.472 189 H HA 0.200 4.757 4.556 0.001 0.000 0.335 189 H C 1.081 176.375 175.328 -0.056 0.000 1.136 189 H CA -0.298 55.675 56.048 -0.124 0.000 1.264 189 H CB 1.586 31.171 29.762 -0.296 0.000 1.486 189 H HN 0.003 nan 8.280 nan 0.000 0.517 190 N N 1.046 119.765 118.700 0.033 0.000 2.418 190 N HA -0.027 4.713 4.740 0.001 0.000 0.199 190 N C -0.341 175.216 175.510 0.078 0.000 1.044 190 N CA 0.196 53.280 53.050 0.057 0.000 0.943 190 N CB 0.415 38.912 38.487 0.016 0.000 1.154 190 N HN 0.455 nan 8.380 nan 0.000 0.467 191 S N 0.442 116.107 115.700 -0.058 0.000 2.499 191 S HA 0.334 4.804 4.470 0.001 0.000 0.275 191 S C -1.089 173.337 174.600 -0.290 0.000 1.257 191 S CA -0.337 57.798 58.200 -0.109 0.000 1.050 191 S CB 0.491 63.633 63.200 -0.096 0.000 0.937 191 S HN 0.253 nan 8.310 nan 0.000 0.490 192 Y N 0.787 120.840 120.300 -0.410 0.000 2.409 192 Y HA 0.535 5.085 4.550 0.001 0.000 0.343 192 Y C 0.595 176.330 175.900 -0.276 0.000 0.973 192 Y CA -0.711 57.177 58.100 -0.352 0.000 1.064 192 Y CB 2.363 40.486 38.460 -0.561 0.000 1.207 192 Y HN 0.530 nan 8.280 nan 0.000 0.452 193 T N 1.390 115.954 114.554 0.016 0.000 2.903 193 T HA 0.373 4.723 4.350 0.001 0.000 0.299 193 T C -1.647 172.961 174.700 -0.153 0.000 1.093 193 T CA -0.653 61.414 62.100 -0.054 0.000 1.002 193 T CB 1.651 70.467 68.868 -0.086 0.000 1.127 193 T HN 0.701 nan 8.240 nan 0.000 0.488 194 c N 2.600 121.006 118.600 -0.322 0.000 2.356 194 c HA 0.539 5.109 4.570 0.001 0.000 0.324 194 c C -0.372 173.474 174.090 -0.408 0.000 1.167 194 c CA -0.433 55.500 56.329 -0.660 0.000 1.420 194 c CB -0.885 41.161 42.510 -0.772 0.000 2.036 194 c HN 0.932 nan 8.230 nan 0.000 0.435 195 E N 3.313 123.294 120.200 -0.364 0.000 2.134 195 E HA 0.633 4.983 4.350 0.001 0.000 0.278 195 E C -0.461 176.009 176.600 -0.218 0.000 0.959 195 E CA -0.147 56.116 56.400 -0.227 0.000 0.783 195 E CB 1.704 31.312 29.700 -0.153 0.000 1.095 195 E HN 0.826 nan 8.360 nan 0.000 0.399 196 A N 3.070 125.784 122.820 -0.177 0.000 2.343 196 A HA 0.520 4.840 4.320 0.001 0.000 0.308 196 A C -0.527 176.997 177.584 -0.101 0.000 1.092 196 A CA -0.617 51.325 52.037 -0.159 0.000 0.751 196 A CB 1.479 20.357 19.000 -0.203 0.000 1.203 196 A HN 0.481 nan 8.150 nan 0.000 0.452 197 T N 2.836 117.351 114.554 -0.064 0.000 2.797 197 T HA 0.543 4.893 4.350 0.001 0.000 0.279 197 T C -0.718 174.003 174.700 0.035 0.000 0.991 197 T CA -0.126 61.962 62.100 -0.019 0.000 0.979 197 T CB 0.525 69.382 68.868 -0.019 0.000 0.943 197 T HN 0.694 nan 8.240 nan 0.000 0.444 198 H N 1.918 120.943 119.070 -0.076 0.000 2.806 198 H HA 0.301 4.857 4.556 0.001 0.000 0.367 198 H C 0.911 176.233 175.328 -0.010 0.000 1.136 198 H CA -0.694 55.318 56.048 -0.060 0.000 1.178 198 H CB 1.775 31.470 29.762 -0.112 0.000 1.718 198 H HN 0.634 nan 8.280 nan 0.000 0.540 199 K N 1.354 121.456 120.400 -0.497 0.000 2.184 199 K HA -0.225 4.096 4.320 0.001 0.000 0.210 199 K C 1.304 177.814 176.600 -0.150 0.000 1.048 199 K CA 2.591 58.688 56.287 -0.317 0.000 0.931 199 K CB -0.195 32.078 32.500 -0.380 0.000 0.718 199 K HN 0.716 nan 8.250 nan 0.000 0.465 200 T N -2.147 112.355 114.554 -0.088 0.000 3.077 200 T HA -0.034 4.316 4.350 0.001 0.000 0.269 200 T C 0.750 175.480 174.700 0.049 0.000 1.146 200 T CA 0.707 62.847 62.100 0.067 0.000 1.091 200 T CB -0.033 68.966 68.868 0.219 0.000 0.892 200 T HN 0.145 nan 8.240 nan 0.000 0.533 201 S N -0.446 115.269 115.700 0.025 0.000 2.579 201 S HA 0.382 4.853 4.470 0.001 0.000 0.290 201 S C 0.842 175.444 174.600 0.002 0.000 1.123 201 S CA -0.086 58.123 58.200 0.016 0.000 0.894 201 S CB 1.110 64.325 63.200 0.026 0.000 1.095 201 S HN 0.374 nan 8.310 nan 0.000 0.450 202 T N 0.600 115.152 114.554 -0.004 0.000 2.951 202 T HA 0.105 4.455 4.350 0.001 0.000 0.268 202 T C 1.021 175.715 174.700 -0.009 0.000 1.073 202 T CA 0.996 63.090 62.100 -0.009 0.000 1.134 202 T CB -0.546 68.317 68.868 -0.009 0.000 0.884 202 T HN 0.936 nan 8.240 nan 0.000 0.479 203 S N 3.282 118.978 115.700 -0.007 0.000 2.545 203 S HA 0.540 5.011 4.470 0.001 0.000 0.275 203 S C -2.514 172.077 174.600 -0.015 0.000 1.299 203 S CA -1.437 56.756 58.200 -0.011 0.000 1.048 203 S CB 0.924 64.118 63.200 -0.009 0.000 0.938 203 S HN 0.313 nan 8.310 nan 0.000 0.496 204 P HA 0.452 nan 4.420 nan 0.000 0.286 204 P C -0.825 176.447 177.300 -0.048 0.000 1.261 204 P CA -0.805 62.272 63.100 -0.040 0.000 0.821 204 P CB 0.772 32.443 31.700 -0.049 0.000 1.013 205 I N 2.097 122.629 120.570 -0.063 0.000 2.337 205 I HA 0.149 4.320 4.170 0.001 0.000 0.291 205 I C 0.020 176.081 176.117 -0.092 0.000 1.046 205 I CA -0.631 60.627 61.300 -0.069 0.000 1.324 205 I CB 1.022 38.975 38.000 -0.078 0.000 1.409 205 I HN 0.000 nan 8.210 nan 0.000 0.494 206 V N 7.446 127.313 119.914 -0.077 0.000 2.334 206 V HA 0.377 4.497 4.120 0.001 0.000 0.281 206 V C 0.064 176.112 176.094 -0.076 0.000 1.016 206 V CA -0.715 61.532 62.300 -0.087 0.000 0.832 206 V CB 1.241 33.023 31.823 -0.068 0.000 0.999 206 V HN 0.524 nan 8.190 nan 0.000 0.439 207 K N 3.444 123.785 120.400 -0.098 0.000 2.323 207 K HA 0.766 5.086 4.320 0.001 0.000 0.259 207 K C -0.302 176.267 176.600 -0.051 0.000 0.947 207 K CA -0.119 56.127 56.287 -0.068 0.000 0.819 207 K CB 2.247 34.698 32.500 -0.081 0.000 1.109 207 K HN 0.886 nan 8.250 nan 0.000 0.429 208 S N 1.624 117.326 115.700 0.003 0.000 2.671 208 S HA 0.829 5.300 4.470 0.001 0.000 0.277 208 S C -1.030 173.655 174.600 0.142 0.000 1.165 208 S CA -0.887 57.326 58.200 0.023 0.000 0.822 208 S CB 1.380 64.557 63.200 -0.038 0.000 1.150 208 S HN 0.421 nan 8.310 nan 0.000 0.479 209 F N -0.727 119.271 119.950 0.079 0.000 2.619 209 F HA 0.777 5.304 4.527 0.001 0.000 0.308 209 F C -1.692 174.175 175.800 0.112 0.000 1.097 209 F CA -1.065 56.978 58.000 0.072 0.000 0.953 209 F CB 0.952 39.986 39.000 0.055 0.000 1.287 209 F HN 0.484 nan 8.300 nan 0.000 0.446 210 N N 2.253 121.130 118.700 0.296 0.000 2.546 210 N HA 0.242 4.983 4.740 0.001 0.000 0.238 210 N C -0.717 174.972 175.510 0.298 0.000 0.984 210 N CA -0.590 52.578 53.050 0.195 0.000 0.935 210 N CB 1.103 39.656 38.487 0.110 0.000 1.122 210 N HN 0.621 nan 8.380 nan 0.000 0.510 211 R N 2.538 123.247 120.500 0.348 0.000 2.710 211 R HA -0.049 4.291 4.340 0.001 0.000 0.301 211 R C -0.169 176.224 176.300 0.155 0.000 1.331 211 R CA 0.838 57.120 56.100 0.303 0.000 0.996 211 R CB -0.556 29.863 30.300 0.198 0.000 1.075 211 R HN 0.818 nan 8.270 nan 0.000 0.500 212 N N 0.592 119.373 118.700 0.134 0.000 2.531 212 N HA -0.131 4.609 4.740 0.001 0.000 0.302 212 N C -1.528 174.026 175.510 0.073 0.000 0.681 212 N CA -0.319 52.782 53.050 0.084 0.000 0.948 212 N CB 0.213 38.742 38.487 0.069 0.000 2.233 212 N HN 0.472 nan 8.380 nan 0.000 1.422 213 E N 2.082 122.329 120.200 0.079 0.000 2.081 213 E HA 0.466 4.816 4.350 0.001 0.000 0.281 213 E C -1.030 175.610 176.600 0.066 0.000 0.986 213 E CA -0.474 55.963 56.400 0.062 0.000 0.796 213 E CB 1.449 31.181 29.700 0.055 0.000 1.085 213 E HN 0.362 nan 8.360 nan 0.000 0.398 214 C N 0.000 119.327 119.300 0.045 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.035 59.018 0.027 0.000 1.963 214 C CB 0.000 27.747 27.740 0.011 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568