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 1tet_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScKSSQSIV TYFEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHIPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYEWHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.017 54.000 0.029 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 1.443 121.385 119.914 0.046 0.000 2.370 2 V HA 0.370 4.490 4.120 -0.001 0.000 0.283 2 V C -0.272 175.857 176.094 0.057 0.000 1.023 2 V CA -0.752 61.578 62.300 0.051 0.000 0.857 2 V CB 1.388 33.259 31.823 0.081 0.000 0.985 2 V HN 0.384 nan 8.190 nan 0.000 0.443 3 L N 6.183 127.440 121.223 0.056 0.000 2.350 3 L HA 0.557 4.897 4.340 -0.001 0.000 0.275 3 L C -0.333 176.585 176.870 0.079 0.000 1.099 3 L CA 0.102 54.981 54.840 0.065 0.000 0.808 3 L CB 1.527 43.619 42.059 0.055 0.000 1.149 3 L HN 0.545 nan 8.230 nan 0.000 0.442 4 M N 4.002 123.660 119.600 0.097 0.000 2.093 4 M HA 0.301 4.780 4.480 -0.001 0.000 0.297 4 M C -0.461 175.915 176.300 0.126 0.000 0.938 4 M CA -0.436 54.935 55.300 0.118 0.000 0.920 4 M CB 1.342 34.017 32.600 0.126 0.000 1.517 4 M HN 0.413 nan 8.290 nan 0.000 0.427 5 T N 2.679 117.305 114.554 0.120 0.000 2.794 5 T HA 0.546 4.895 4.350 -0.001 0.000 0.280 5 T C -0.332 174.452 174.700 0.141 0.000 0.987 5 T CA -0.547 61.623 62.100 0.116 0.000 0.993 5 T CB 2.169 71.090 68.868 0.088 0.000 0.939 5 T HN 0.575 nan 8.240 nan 0.000 0.449 6 Q N 1.872 121.763 119.800 0.151 0.000 2.342 6 Q HA 0.644 4.984 4.340 -0.001 0.000 0.267 6 Q C -0.893 175.200 176.000 0.155 0.000 1.038 6 Q CA -0.731 55.184 55.803 0.187 0.000 0.832 6 Q CB 1.339 30.206 28.738 0.214 0.000 1.323 6 Q HN 0.837 nan 8.270 nan 0.000 0.448 7 T N 0.790 115.440 114.554 0.160 0.000 2.900 7 T HA 0.649 4.999 4.350 -0.001 0.000 0.295 7 T C -2.709 172.060 174.700 0.115 0.000 1.044 7 T CA -1.997 60.172 62.100 0.115 0.000 0.995 7 T CB 1.643 70.564 68.868 0.088 0.000 1.072 7 T HN 0.337 nan 8.240 nan 0.000 0.473 8 P HA 0.223 nan 4.420 nan 0.000 0.274 8 P C 0.656 178.000 177.300 0.075 0.000 1.260 8 P CA -0.754 62.386 63.100 0.066 0.000 0.793 8 P CB 0.456 32.184 31.700 0.046 0.000 1.048 9 L N -0.947 120.311 121.223 0.060 0.000 2.354 9 L HA 0.244 4.583 4.340 -0.001 0.000 0.212 9 L C 0.008 176.908 176.870 0.050 0.000 1.091 9 L CA 1.501 56.374 54.840 0.056 0.000 0.828 9 L CB -0.147 41.941 42.059 0.048 0.000 0.973 9 L HN 0.145 nan 8.230 nan 0.000 0.461 10 S N -0.070 115.659 115.700 0.047 0.000 2.541 10 S HA 0.608 5.078 4.470 -0.001 0.000 0.280 10 S C -0.968 173.662 174.600 0.050 0.000 1.112 10 S CA -0.410 57.819 58.200 0.049 0.000 0.925 10 S CB 2.155 65.376 63.200 0.036 0.000 1.067 10 S HN 0.121 nan 8.310 nan 0.000 0.479 11 L N 3.628 124.885 121.223 0.057 0.000 2.489 11 L HA 0.389 4.728 4.340 -0.001 0.000 0.257 11 L C -2.651 174.251 176.870 0.053 0.000 1.215 11 L CA -1.879 52.986 54.840 0.042 0.000 0.915 11 L CB 1.742 43.815 42.059 0.023 0.000 1.146 11 L HN 0.384 nan 8.230 nan 0.000 0.494 12 P HA 0.102 nan 4.420 nan 0.000 0.271 12 P C -1.044 176.290 177.300 0.057 0.000 1.220 12 P CA 0.235 63.385 63.100 0.083 0.000 0.768 12 P CB 2.148 33.903 31.700 0.093 0.000 0.848 13 V N 2.792 122.739 119.914 0.054 0.000 2.969 13 V HA 0.293 4.413 4.120 -0.001 0.000 0.304 13 V C -0.431 175.675 176.094 0.019 0.000 1.192 13 V CA -0.570 61.743 62.300 0.022 0.000 0.962 13 V CB 2.482 34.300 31.823 -0.008 0.000 1.045 13 V HN 0.584 nan 8.190 nan 0.000 0.428 14 S N 5.840 121.543 115.700 0.004 0.000 2.585 14 S HA 0.515 4.985 4.470 -0.001 0.000 0.273 14 S C -0.035 174.549 174.600 -0.027 0.000 1.339 14 S CA -0.452 57.742 58.200 -0.012 0.000 1.028 14 S CB 0.655 63.848 63.200 -0.012 0.000 0.906 14 S HN 0.671 nan 8.310 nan 0.000 0.528 15 L N 1.968 123.169 121.223 -0.038 0.000 2.483 15 L HA 0.287 4.627 4.340 -0.001 0.000 0.276 15 L C 1.720 178.566 176.870 -0.040 0.000 1.213 15 L CA 0.731 55.547 54.840 -0.040 0.000 0.843 15 L CB -0.424 41.607 42.059 -0.047 0.000 1.107 15 L HN 1.067 nan 8.230 nan 0.000 0.487 16 G N 1.142 109.915 108.800 -0.045 0.000 2.458 16 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.237 16 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.237 16 G C 0.394 175.261 174.900 -0.054 0.000 1.113 16 G CA 0.176 45.248 45.100 -0.047 0.000 0.655 16 G HN 0.647 nan 8.290 nan 0.000 0.513 17 D N 0.996 121.365 120.400 -0.051 0.000 2.363 17 D HA 0.368 5.008 4.640 -0.001 0.000 0.240 17 D C 0.707 176.960 176.300 -0.079 0.000 1.236 17 D CA 0.246 54.214 54.000 -0.055 0.000 0.927 17 D CB 0.607 41.383 40.800 -0.041 0.000 1.150 17 D HN 0.507 nan 8.370 nan 0.000 0.458 18 Q N -0.419 119.332 119.800 -0.080 0.000 2.212 18 Q HA 0.548 4.888 4.340 -0.001 0.000 0.238 18 Q C -1.671 174.266 176.000 -0.106 0.000 0.955 18 Q CA -0.769 54.970 55.803 -0.106 0.000 0.906 18 Q CB 1.292 29.974 28.738 -0.094 0.000 1.215 18 Q HN 0.403 nan 8.270 nan 0.000 0.478 19 A N 1.683 124.419 122.820 -0.139 0.000 2.459 19 A HA 0.591 4.911 4.320 -0.001 0.000 0.296 19 A C -1.348 176.134 177.584 -0.170 0.000 1.039 19 A CA -0.662 51.291 52.037 -0.140 0.000 0.698 19 A CB 1.710 20.615 19.000 -0.158 0.000 1.261 19 A HN 0.708 nan 8.150 nan 0.000 0.405 20 S N 1.194 116.814 115.700 -0.134 0.000 2.568 20 S HA 0.887 5.357 4.470 -0.001 0.000 0.302 20 S C -0.542 173.983 174.600 -0.125 0.000 1.082 20 S CA -0.604 57.510 58.200 -0.143 0.000 1.009 20 S CB 1.436 64.584 63.200 -0.086 0.000 1.069 20 S HN 0.606 nan 8.310 nan 0.000 0.500 21 I N 1.289 121.770 120.570 -0.149 0.000 2.569 21 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 21 I C -0.439 175.762 176.117 0.139 0.000 1.088 21 I CA -0.325 60.953 61.300 -0.037 0.000 1.047 21 I CB 2.402 40.331 38.000 -0.118 0.000 1.237 21 I HN 0.550 nan 8.210 nan 0.000 0.421 22 S N 3.600 119.455 115.700 0.258 0.000 2.607 22 S HA 0.672 5.141 4.470 -0.001 0.000 0.303 22 S C -1.324 173.517 174.600 0.403 0.000 1.086 22 S CA -0.537 57.860 58.200 0.328 0.000 0.995 22 S CB 2.181 65.480 63.200 0.166 0.000 1.084 22 S HN 0.730 nan 8.310 nan 0.000 0.507 23 c N 2.712 121.541 118.600 0.383 0.000 2.686 23 c HA 0.723 5.293 4.570 -0.001 0.000 0.318 23 c C -1.217 172.996 174.090 0.205 0.000 1.160 23 c CA -0.697 55.807 56.329 0.293 0.000 1.396 23 c CB 0.752 43.442 42.510 0.301 0.000 1.924 23 c HN 0.985 nan 8.230 nan 0.000 0.471 24 K N 3.499 123.984 120.400 0.141 0.000 2.292 24 K HA 0.690 5.010 4.320 -0.001 0.000 0.257 24 K C -0.143 176.514 176.600 0.095 0.000 0.940 24 K CA -0.062 56.270 56.287 0.074 0.000 0.811 24 K CB 1.657 34.181 32.500 0.040 0.000 1.120 24 K HN 0.913 nan 8.250 nan 0.000 0.428 25 S N 1.131 116.884 115.700 0.088 0.000 2.617 25 S HA 0.138 4.607 4.470 -0.001 0.000 0.283 25 S C 0.896 175.530 174.600 0.057 0.000 1.189 25 S CA -0.550 57.709 58.200 0.099 0.000 1.036 25 S CB 1.614 64.901 63.200 0.145 0.000 1.014 25 S HN 0.666 nan 8.310 nan 0.000 0.522 26 S N -0.091 115.640 115.700 0.052 0.000 2.527 26 S HA 0.062 4.532 4.470 -0.001 0.000 0.222 26 S C 0.574 175.185 174.600 0.018 0.000 0.985 26 S CA -0.127 58.091 58.200 0.031 0.000 0.921 26 S CB -0.676 62.542 63.200 0.030 0.000 0.772 26 S HN 0.919 nan 8.310 nan 0.000 0.529 27 Q N -0.149 119.666 119.800 0.025 0.000 2.590 27 Q HA 0.508 4.847 4.340 -0.001 0.000 0.295 27 Q C -1.198 174.829 176.000 0.045 0.000 0.973 27 Q CA -0.830 54.978 55.803 0.009 0.000 0.768 27 Q CB 1.062 29.783 28.738 -0.028 0.000 1.479 27 Q HN 0.030 nan 8.270 nan 0.000 0.419 28 S N 0.479 116.207 115.700 0.047 0.000 2.549 28 S HA 0.237 4.707 4.470 -0.001 0.000 0.283 28 S C 0.701 175.435 174.600 0.223 0.000 1.320 28 S CA -0.515 57.745 58.200 0.099 0.000 1.058 28 S CB -0.267 62.978 63.200 0.076 0.000 0.882 28 S HN 0.526 nan 8.310 nan 0.000 0.498 29 I N 3.022 123.726 120.570 0.223 0.000 3.801 29 I HA 0.456 4.626 4.170 -0.001 0.000 0.338 29 I C -0.583 175.593 176.117 0.099 0.000 1.513 29 I CA -0.678 60.752 61.300 0.217 0.000 1.197 29 I CB 0.385 38.478 38.000 0.155 0.000 1.300 29 I HN 0.163 nan 8.210 nan 0.000 0.433 30 V N 1.381 121.370 119.914 0.126 0.000 2.461 30 V HA 0.327 4.447 4.120 -0.001 0.000 0.275 30 V C 0.343 176.447 176.094 0.018 0.000 1.047 30 V CA 0.304 62.630 62.300 0.043 0.000 0.955 30 V CB 1.182 33.038 31.823 0.055 0.000 0.988 30 V HN 0.537 nan 8.190 nan 0.000 0.471 31 T N 5.497 119.783 114.554 -0.446 0.000 3.008 31 T HA 0.336 4.685 4.350 -0.001 0.000 0.328 31 T C -0.710 173.763 174.700 -0.377 0.000 1.020 31 T CA -0.244 61.677 62.100 -0.298 0.000 1.043 31 T CB 0.236 69.065 68.868 -0.066 0.000 1.010 31 T HN 0.400 nan 8.240 nan 0.000 0.466 32 Y N 3.061 123.337 120.300 -0.040 0.000 2.532 32 Y HA 0.407 4.957 4.550 -0.001 0.000 0.337 32 Y C -0.122 175.723 175.900 -0.091 0.000 1.274 32 Y CA -1.187 56.878 58.100 -0.058 0.000 1.817 32 Y CB -0.508 37.876 38.460 -0.126 0.000 1.769 32 Y HN 0.566 nan 8.280 nan 0.000 0.447 33 F N 1.984 121.831 119.950 -0.171 0.000 2.482 33 F HA 0.629 5.156 4.527 -0.001 0.000 0.331 33 F C -0.672 174.990 175.800 -0.231 0.000 1.115 33 F CA -1.088 56.705 58.000 -0.346 0.000 0.955 33 F CB 1.145 39.711 39.000 -0.722 0.000 1.136 33 F HN 0.228 nan 8.300 nan 0.000 0.452 34 E N 3.933 123.451 120.200 -1.136 0.000 2.367 34 E HA 0.366 4.715 4.350 -0.001 0.000 0.273 34 E C -1.950 174.077 176.600 -0.955 0.000 0.903 34 E CA -0.452 55.484 56.400 -0.773 0.000 0.764 34 E CB 1.730 31.131 29.700 -0.498 0.000 1.252 34 E HN 0.571 nan 8.360 nan 0.000 0.446 35 W N 1.646 122.603 121.300 -0.573 0.000 2.532 35 W HA 0.475 5.134 4.660 -0.001 0.000 0.321 35 W C -0.965 175.245 176.519 -0.515 0.000 1.037 35 W CA -0.430 56.720 57.345 -0.325 0.000 1.220 35 W CB 0.962 30.388 29.460 -0.057 0.000 1.361 35 W HN 0.440 nan 8.180 nan 0.000 0.468 36 Y N 3.296 123.780 120.300 0.306 0.000 2.468 36 Y HA 0.586 5.136 4.550 -0.001 0.000 0.342 36 Y C -0.298 175.721 175.900 0.198 0.000 1.021 36 Y CA -1.341 56.871 58.100 0.185 0.000 1.079 36 Y CB 1.518 40.061 38.460 0.138 0.000 1.226 36 Y HN 0.177 nan 8.280 nan 0.000 0.460 37 L N 3.127 124.432 121.223 0.137 0.000 2.329 37 L HA 0.570 4.910 4.340 -0.001 0.000 0.279 37 L C -0.965 175.904 176.870 -0.001 0.000 1.014 37 L CA -0.571 54.176 54.840 -0.156 0.000 0.814 37 L CB 1.772 43.616 42.059 -0.357 0.000 1.257 37 L HN 0.743 nan 8.230 nan 0.000 0.424 38 Q N 3.247 123.054 119.800 0.012 0.000 2.321 38 Q HA 0.449 4.788 4.340 -0.001 0.000 0.270 38 Q C -1.201 174.800 176.000 0.002 0.000 1.032 38 Q CA -0.879 54.954 55.803 0.050 0.000 0.784 38 Q CB 1.692 30.516 28.738 0.143 0.000 1.264 38 Q HN 0.631 nan 8.270 nan 0.000 0.448 39 K N 3.759 124.154 120.400 -0.008 0.000 2.118 39 K HA 0.368 4.688 4.320 -0.001 0.000 0.264 39 K C -2.402 174.204 176.600 0.010 0.000 1.000 39 K CA -1.651 54.632 56.287 -0.006 0.000 0.929 39 K CB 0.621 33.117 32.500 -0.007 0.000 1.021 39 K HN 0.447 nan 8.250 nan 0.000 0.463 40 P HA -0.042 nan 4.420 nan 0.000 0.261 40 P C 0.084 177.390 177.300 0.010 0.000 1.183 40 P CA 0.641 63.753 63.100 0.019 0.000 0.761 40 P CB 0.355 32.068 31.700 0.022 0.000 0.785 41 G N 2.018 110.823 108.800 0.008 0.000 2.198 41 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 41 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 41 G C -0.217 174.679 174.900 -0.005 0.000 1.042 41 G CA -0.152 44.949 45.100 0.001 0.000 0.791 41 G HN 0.689 nan 8.290 nan 0.000 0.502 42 Q N -0.766 119.030 119.800 -0.007 0.000 2.418 42 Q HA 0.542 4.882 4.340 -0.001 0.000 0.282 42 Q C -0.307 175.681 176.000 -0.021 0.000 1.044 42 Q CA -0.721 55.075 55.803 -0.012 0.000 0.813 42 Q CB 1.861 30.595 28.738 -0.007 0.000 1.428 42 Q HN 0.245 nan 8.270 nan 0.000 0.402 43 S N 2.100 117.781 115.700 -0.031 0.000 2.579 43 S HA 0.244 4.713 4.470 -0.001 0.000 0.275 43 S C -2.279 172.297 174.600 -0.040 0.000 1.345 43 S CA -0.793 57.377 58.200 -0.051 0.000 1.031 43 S CB -0.031 63.135 63.200 -0.057 0.000 0.892 43 S HN 0.335 nan 8.310 nan 0.000 0.529 44 P HA 0.090 nan 4.420 nan 0.000 0.265 44 P C -0.735 176.589 177.300 0.040 0.000 1.187 44 P CA 0.235 63.324 63.100 -0.017 0.000 0.766 44 P CB 0.313 31.931 31.700 -0.137 0.000 0.820 45 K N 2.128 122.601 120.400 0.122 0.000 2.274 45 K HA 0.381 4.701 4.320 -0.001 0.000 0.262 45 K C -0.670 176.026 176.600 0.160 0.000 0.961 45 K CA -1.032 55.313 56.287 0.097 0.000 0.833 45 K CB 1.220 33.737 32.500 0.029 0.000 1.102 45 K HN 0.275 nan 8.250 nan 0.000 0.436 46 L N 5.295 126.560 121.223 0.071 0.000 2.369 46 L HA 0.107 4.447 4.340 -0.001 0.000 0.279 46 L C 0.142 176.960 176.870 -0.087 0.000 1.108 46 L CA 0.534 55.307 54.840 -0.111 0.000 0.852 46 L CB -0.009 41.817 42.059 -0.388 0.000 1.169 46 L HN 0.755 nan 8.230 nan 0.000 0.452 47 L N 5.213 126.358 121.223 -0.130 0.000 2.185 47 L HA 0.261 4.600 4.340 -0.001 0.000 0.198 47 L C 0.216 177.118 176.870 0.053 0.000 1.079 47 L CA 0.192 55.005 54.840 -0.044 0.000 0.780 47 L CB -0.090 41.936 42.059 -0.054 0.000 0.955 47 L HN 0.433 nan 8.230 nan 0.000 0.462 48 I N -0.511 120.084 120.570 0.041 0.000 2.608 48 I HA 0.300 4.470 4.170 -0.001 0.000 0.295 48 I C -0.964 175.179 176.117 0.044 0.000 1.049 48 I CA -0.651 60.697 61.300 0.079 0.000 1.063 48 I CB 1.898 40.010 38.000 0.187 0.000 1.248 48 I HN 0.041 nan 8.210 nan 0.000 0.424 49 Y N 1.856 122.152 120.300 -0.007 0.000 2.633 49 Y HA 0.568 5.118 4.550 -0.001 0.000 0.339 49 Y C 0.399 176.317 175.900 0.030 0.000 1.045 49 Y CA -1.963 56.111 58.100 -0.043 0.000 1.098 49 Y CB 0.717 39.164 38.460 -0.022 0.000 1.296 49 Y HN 0.553 nan 8.280 nan 0.000 0.494 50 K N 1.357 121.839 120.400 0.138 0.000 3.156 50 K HA -0.243 4.077 4.320 -0.001 0.000 0.266 50 K C 0.183 176.787 176.600 0.007 0.000 0.966 50 K CA 0.920 57.238 56.287 0.052 0.000 0.719 50 K CB -1.325 31.243 32.500 0.113 0.000 1.333 50 K HN 0.832 nan 8.250 nan 0.000 0.468 51 V N -3.599 116.378 119.914 0.105 0.000 0.481 51 V HA -0.455 3.664 4.120 -0.001 0.000 0.092 51 V C 0.986 177.195 176.094 0.192 0.000 2.400 51 V CA 2.542 64.981 62.300 0.232 0.000 3.646 51 V CB -1.363 30.577 31.823 0.196 0.000 0.927 51 V HN 0.793 nan 8.190 nan 0.000 0.973 52 S N -0.922 114.802 115.700 0.039 0.000 2.846 52 S HA 0.318 4.788 4.470 -0.001 0.000 0.249 52 S C -0.026 174.510 174.600 -0.107 0.000 1.028 52 S CA -0.153 58.054 58.200 0.013 0.000 1.043 52 S CB 0.023 63.242 63.200 0.033 0.000 0.990 52 S HN 0.717 nan 8.310 nan 0.000 0.564 53 N N 2.467 120.974 118.700 -0.322 0.000 2.437 53 N HA 0.289 5.029 4.740 -0.001 0.000 0.259 53 N C -0.702 174.590 175.510 -0.363 0.000 0.983 53 N CA -0.400 52.369 53.050 -0.469 0.000 0.937 53 N CB 1.242 39.135 38.487 -0.990 0.000 1.122 53 N HN 0.271 nan 8.380 nan 0.000 0.499 54 R N 1.306 121.756 120.500 -0.084 0.000 2.537 54 R HA 0.076 4.416 4.340 -0.001 0.000 0.280 54 R C 0.401 176.827 176.300 0.209 0.000 1.058 54 R CA -0.118 56.019 56.100 0.062 0.000 1.057 54 R CB 0.374 30.716 30.300 0.069 0.000 0.973 54 R HN 0.444 nan 8.270 nan 0.000 0.438 55 F N 1.089 121.132 119.950 0.155 0.000 2.331 55 F HA 0.071 4.598 4.527 -0.001 0.000 0.293 55 F C 0.294 176.158 175.800 0.107 0.000 1.277 55 F CA -0.420 57.708 58.000 0.212 0.000 1.204 55 F CB 0.626 39.709 39.000 0.138 0.000 1.374 55 F HN 0.423 nan 8.300 nan 0.000 0.520 56 S N 0.693 115.715 115.700 -1.131 0.000 2.531 56 S HA 0.414 4.883 4.470 -0.001 0.000 0.279 56 S C 0.569 174.923 174.600 -0.411 0.000 1.305 56 S CA -0.011 57.762 58.200 -0.712 0.000 1.058 56 S CB 0.288 62.978 63.200 -0.850 0.000 0.899 56 S HN 1.422 nan 8.310 nan 0.000 0.493 57 G N 1.442 110.130 108.800 -0.187 0.000 2.246 57 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.273 57 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.273 57 G C -0.141 174.742 174.900 -0.027 0.000 1.055 57 G CA 0.033 45.082 45.100 -0.084 0.000 0.851 57 G HN 0.732 nan 8.290 nan 0.000 0.500 58 V N 0.588 120.498 119.914 -0.006 0.000 2.513 58 V HA 0.548 4.668 4.120 -0.001 0.000 0.299 58 V C -1.610 174.540 176.094 0.093 0.000 1.035 58 V CA -1.678 60.640 62.300 0.030 0.000 0.889 58 V CB 1.952 33.799 31.823 0.039 0.000 0.988 58 V HN 0.188 nan 8.190 nan 0.000 0.440 59 P HA 0.152 nan 4.420 nan 0.000 0.271 59 P C 0.536 177.980 177.300 0.241 0.000 1.220 59 P CA -0.289 62.945 63.100 0.223 0.000 0.768 59 P CB 0.420 32.297 31.700 0.296 0.000 0.848 60 D N 3.892 124.363 120.400 0.119 0.000 2.393 60 D HA -0.217 4.423 4.640 -0.001 0.000 0.220 60 D C 0.879 177.198 176.300 0.032 0.000 0.974 60 D CA 0.966 55.010 54.000 0.074 0.000 0.931 60 D CB -0.005 40.815 40.800 0.032 0.000 0.889 60 D HN 0.403 nan 8.370 nan 0.000 0.512 61 R N -0.669 119.826 120.500 -0.008 0.000 2.189 61 R HA 0.039 4.379 4.340 -0.001 0.000 0.223 61 R C 0.369 176.479 176.300 -0.317 0.000 1.092 61 R CA 0.302 56.291 56.100 -0.185 0.000 0.989 61 R CB -0.222 29.900 30.300 -0.296 0.000 0.876 61 R HN 0.149 nan 8.270 nan 0.000 0.457 62 F N 1.241 121.170 119.950 -0.034 0.000 2.420 62 F HA 0.147 4.674 4.527 -0.001 0.000 0.352 62 F C 0.634 176.399 175.800 -0.059 0.000 1.108 62 F CA -0.217 57.750 58.000 -0.055 0.000 1.162 62 F CB 1.233 40.224 39.000 -0.016 0.000 1.118 62 F HN -0.092 nan 8.300 nan 0.000 0.510 63 S N 1.482 117.204 115.700 0.038 0.000 2.556 63 S HA 0.912 5.382 4.470 -0.001 0.000 0.271 63 S C -0.663 173.930 174.600 -0.012 0.000 1.135 63 S CA -0.866 57.345 58.200 0.019 0.000 0.858 63 S CB 1.704 64.899 63.200 -0.009 0.000 1.114 63 S HN 0.880 nan 8.310 nan 0.000 0.468 64 G N 0.396 109.217 108.800 0.036 0.000 2.498 64 G HA2 0.761 4.721 3.960 -0.001 0.000 0.312 64 G HA3 0.761 4.721 3.960 -0.001 0.000 0.312 64 G C -1.040 173.943 174.900 0.137 0.000 1.230 64 G CA -0.867 44.292 45.100 0.098 0.000 0.968 64 G HN 1.118 nan 8.290 nan 0.000 0.481 65 S N -1.551 114.271 115.700 0.203 0.000 2.625 65 S HA 0.965 5.434 4.470 -0.001 0.000 0.271 65 S C -0.138 174.593 174.600 0.218 0.000 1.161 65 S CA -0.224 58.073 58.200 0.162 0.000 0.820 65 S CB 1.713 64.956 63.200 0.072 0.000 1.137 65 S HN 2.354 nan 8.310 nan 0.000 0.470 66 G N 0.036 108.892 108.800 0.094 0.000 2.357 66 G HA2 0.380 4.339 3.960 -0.001 0.000 0.643 66 G HA3 0.380 4.339 3.960 -0.001 0.000 0.643 66 G C -1.159 173.638 174.900 -0.172 0.000 1.358 66 G CA -0.278 44.754 45.100 -0.113 0.000 0.986 66 G HN 0.961 nan 8.290 nan 0.000 0.620 67 S N -1.042 114.378 115.700 -0.467 0.000 2.546 67 S HA 0.757 5.226 4.470 -0.001 0.000 0.274 67 S C 1.330 175.664 174.600 -0.443 0.000 1.121 67 S CA 1.212 59.242 58.200 -0.283 0.000 0.887 67 S CB 1.198 64.303 63.200 -0.159 0.000 1.094 67 S HN 2.758 nan 8.310 nan 0.000 0.474 68 G N 2.666 111.365 108.800 -0.168 0.000 4.674 68 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.322 68 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.322 68 G C 1.015 175.837 174.900 -0.128 0.000 1.649 68 G CA 2.513 47.559 45.100 -0.089 0.000 1.604 68 G HN 1.615 nan 8.290 nan 0.000 0.855 69 T N -3.171 111.194 114.554 -0.315 0.000 2.986 69 T HA 0.461 4.811 4.350 -0.001 0.000 0.264 69 T C 0.123 174.563 174.700 -0.434 0.000 0.964 69 T CA 0.911 62.876 62.100 -0.226 0.000 0.895 69 T CB 0.916 69.719 68.868 -0.108 0.000 1.163 69 T HN 0.410 nan 8.240 nan 0.000 0.517 70 D N 0.446 120.379 120.400 -0.777 0.000 2.502 70 D HA 0.663 5.303 4.640 -0.001 0.000 0.249 70 D C -1.436 174.240 176.300 -1.039 0.000 1.092 70 D CA -0.379 53.240 54.000 -0.635 0.000 0.839 70 D CB 1.418 42.019 40.800 -0.331 0.000 1.264 70 D HN 0.179 nan 8.370 nan 0.000 0.511 71 F N 0.351 120.226 119.950 -0.125 0.000 2.613 71 F HA 0.683 5.209 4.527 -0.001 0.000 0.314 71 F C 0.036 175.950 175.800 0.190 0.000 1.075 71 F CA -0.695 57.262 58.000 -0.071 0.000 0.945 71 F CB 2.485 41.228 39.000 -0.427 0.000 1.310 71 F HN 0.007 nan 8.300 nan 0.000 0.467 72 T N 2.228 117.068 114.554 0.476 0.000 2.956 72 T HA 0.546 4.896 4.350 -0.001 0.000 0.312 72 T C -1.849 172.936 174.700 0.142 0.000 1.151 72 T CA -0.495 61.787 62.100 0.304 0.000 1.024 72 T CB 2.025 70.958 68.868 0.107 0.000 1.140 72 T HN 0.554 nan 8.240 nan 0.000 0.473 73 L N 2.823 123.838 121.223 -0.347 0.000 2.329 73 L HA 0.776 5.116 4.340 -0.001 0.000 0.279 73 L C -1.055 175.566 176.870 -0.414 0.000 1.014 73 L CA -0.289 54.124 54.840 -0.712 0.000 0.814 73 L CB 1.003 42.109 42.059 -1.588 0.000 1.257 73 L HN 0.498 nan 8.230 nan 0.000 0.424 74 K N 5.495 125.728 120.400 -0.278 0.000 2.345 74 K HA 0.609 4.928 4.320 -0.001 0.000 0.255 74 K C -1.393 175.044 176.600 -0.272 0.000 0.934 74 K CA -0.364 55.785 56.287 -0.231 0.000 0.801 74 K CB 1.920 34.329 32.500 -0.152 0.000 1.137 74 K HN 0.414 nan 8.250 nan 0.000 0.424 75 I N 2.439 122.810 120.570 -0.332 0.000 2.328 75 I HA 0.137 4.306 4.170 -0.001 0.000 0.287 75 I C -0.003 175.915 176.117 -0.331 0.000 1.012 75 I CA -0.251 60.763 61.300 -0.476 0.000 1.195 75 I CB 1.336 39.022 38.000 -0.524 0.000 1.350 75 I HN 0.541 nan 8.210 nan 0.000 0.464 76 S N 5.279 120.803 115.700 -0.293 0.000 2.584 76 S HA 0.635 5.105 4.470 -0.001 0.000 0.273 76 S C 0.222 174.702 174.600 -0.200 0.000 1.311 76 S CA -0.837 57.246 58.200 -0.196 0.000 1.034 76 S CB 0.619 63.730 63.200 -0.148 0.000 0.939 76 S HN 0.584 nan 8.310 nan 0.000 0.513 77 R N 0.022 120.436 120.500 -0.142 0.000 2.555 77 R HA -0.099 4.240 4.340 -0.001 0.000 0.307 77 R C -1.041 175.173 176.300 -0.143 0.000 1.019 77 R CA 0.139 56.166 56.100 -0.120 0.000 0.859 77 R CB -1.698 28.542 30.300 -0.100 0.000 2.370 77 R HN 0.575 nan 8.270 nan 0.000 0.504 78 V N 2.872 122.717 119.914 -0.115 0.000 2.555 78 V HA 0.082 4.201 4.120 -0.001 0.000 0.286 78 V C 0.797 176.861 176.094 -0.050 0.000 1.044 78 V CA 0.184 62.428 62.300 -0.092 0.000 1.026 78 V CB 1.519 33.302 31.823 -0.067 0.000 0.981 78 V HN 0.427 nan 8.190 nan 0.000 0.480 79 E N 2.523 122.709 120.200 -0.022 0.000 2.232 79 E HA 0.650 5.000 4.350 -0.001 0.000 0.265 79 E C 0.909 177.521 176.600 0.020 0.000 1.001 79 E CA 0.064 56.465 56.400 0.002 0.000 0.870 79 E CB 1.515 31.228 29.700 0.022 0.000 1.175 79 E HN 0.611 nan 8.360 nan 0.000 0.407 80 A N 1.724 124.549 122.820 0.008 0.000 1.972 80 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 80 A C 1.529 179.129 177.584 0.028 0.000 1.169 80 A CA 1.953 53.993 52.037 0.005 0.000 0.635 80 A CB -0.755 18.236 19.000 -0.016 0.000 0.810 80 A HN 0.724 nan 8.150 nan 0.000 0.446 81 E N 0.014 120.240 120.200 0.044 0.000 2.401 81 E HA -0.150 4.199 4.350 -0.001 0.000 0.199 81 E C 0.160 176.823 176.600 0.106 0.000 1.023 81 E CA 1.073 57.510 56.400 0.062 0.000 0.859 81 E CB -0.269 29.470 29.700 0.066 0.000 0.780 81 E HN 0.445 nan 8.360 nan 0.000 0.523 82 D N 0.710 121.199 120.400 0.147 0.000 2.328 82 D HA 0.030 4.669 4.640 -0.001 0.000 0.226 82 D C 0.287 176.717 176.300 0.217 0.000 1.066 82 D CA 0.022 54.172 54.000 0.250 0.000 0.861 82 D CB 0.066 41.052 40.800 0.311 0.000 0.912 82 D HN 0.175 nan 8.370 nan 0.000 0.521 83 L N 1.020 122.316 121.223 0.122 0.000 2.525 83 L HA 0.301 4.641 4.340 -0.001 0.000 0.278 83 L C 0.967 177.868 176.870 0.052 0.000 1.218 83 L CA 1.318 56.211 54.840 0.089 0.000 0.878 83 L CB -0.043 42.039 42.059 0.038 0.000 1.127 83 L HN 0.304 nan 8.230 nan 0.000 0.492 84 G N 3.787 112.613 108.800 0.043 0.000 2.352 84 G HA2 0.232 4.192 3.960 -0.001 0.000 0.283 84 G HA3 0.232 4.192 3.960 -0.001 0.000 0.283 84 G C -1.895 172.975 174.900 -0.049 0.000 1.308 84 G CA -0.437 44.639 45.100 -0.040 0.000 0.892 84 G HN 0.482 nan 8.290 nan 0.000 0.504 85 V N 0.430 120.262 119.914 -0.136 0.000 2.540 85 V HA 0.646 4.766 4.120 -0.001 0.000 0.302 85 V C -1.143 174.779 176.094 -0.288 0.000 1.035 85 V CA -0.707 61.511 62.300 -0.137 0.000 0.873 85 V CB 1.477 33.214 31.823 -0.144 0.000 0.992 85 V HN 0.633 nan 8.190 nan 0.000 0.428 86 Y N 3.740 124.016 120.300 -0.041 0.000 2.342 86 Y HA 0.697 5.246 4.550 -0.001 0.000 0.334 86 Y C -0.554 175.423 175.900 0.127 0.000 1.067 86 Y CA -0.515 57.679 58.100 0.157 0.000 1.128 86 Y CB 1.549 40.146 38.460 0.228 0.000 1.200 86 Y HN 0.529 nan 8.280 nan 0.000 0.464 87 Y N 1.214 121.831 120.300 0.527 0.000 2.457 87 Y HA 0.503 5.053 4.550 -0.001 0.000 0.343 87 Y C -0.264 175.808 175.900 0.286 0.000 0.994 87 Y CA -1.453 56.894 58.100 0.411 0.000 1.031 87 Y CB 1.449 40.150 38.460 0.403 0.000 1.246 87 Y HN 0.757 nan 8.280 nan 0.000 0.449 88 c N 1.206 119.880 118.600 0.123 0.000 2.358 88 c HA 0.865 5.434 4.570 -0.001 0.000 0.354 88 c C -0.715 173.283 174.090 -0.153 0.000 1.183 88 c CA -1.170 54.873 56.329 -0.477 0.000 2.150 88 c CB 0.634 42.676 42.510 -0.780 0.000 2.361 88 c HN 0.790 nan 8.230 nan 0.000 0.535 89 F N 2.066 121.610 119.950 -0.676 0.000 2.591 89 F HA 0.619 5.146 4.527 -0.001 0.000 0.309 89 F C -0.923 174.497 175.800 -0.633 0.000 1.098 89 F CA -0.425 57.198 58.000 -0.627 0.000 0.937 89 F CB 1.788 40.397 39.000 -0.651 0.000 1.250 89 F HN 0.855 nan 8.300 nan 0.000 0.447 90 Q N 3.436 122.585 119.800 -1.085 0.000 2.337 90 Q HA 0.694 5.034 4.340 -0.001 0.000 0.266 90 Q C -0.680 174.589 176.000 -1.218 0.000 1.023 90 Q CA -0.695 54.687 55.803 -0.701 0.000 0.829 90 Q CB 1.875 30.465 28.738 -0.247 0.000 1.306 90 Q HN 0.890 nan 8.270 nan 0.000 0.449 91 G N 1.100 109.425 108.800 -0.792 0.000 4.250 91 G HA2 0.241 4.200 3.960 -0.001 0.000 0.295 91 G HA3 0.241 4.200 3.960 -0.001 0.000 0.295 91 G C -0.004 174.587 174.900 -0.514 0.000 1.081 91 G CA -0.197 44.227 45.100 -1.126 0.000 0.854 91 G HN 0.562 nan 8.290 nan 0.000 0.524 92 S N -0.130 115.438 115.700 -0.220 0.000 2.468 92 S HA 0.183 4.652 4.470 -0.001 0.000 0.226 92 S C 0.408 174.867 174.600 -0.235 0.000 1.051 92 S CA 0.268 58.385 58.200 -0.138 0.000 0.943 92 S CB 0.180 63.224 63.200 -0.259 0.000 0.810 92 S HN 0.443 nan 8.310 nan 0.000 0.509 93 H N 0.299 119.450 119.070 0.134 0.000 2.547 93 H HA 0.422 4.978 4.556 -0.001 0.000 0.342 93 H C -0.752 174.677 175.328 0.169 0.000 1.048 93 H CA -0.596 55.534 56.048 0.137 0.000 1.204 93 H CB 0.907 30.716 29.762 0.078 0.000 1.493 93 H HN 0.140 nan 8.280 nan 0.000 0.511 94 I N 5.825 126.532 120.570 0.229 0.000 2.396 94 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 94 I C -1.408 174.739 176.117 0.051 0.000 1.056 94 I CA -1.454 59.889 61.300 0.072 0.000 1.365 94 I CB 0.870 38.847 38.000 -0.039 0.000 1.407 94 I HN 0.322 nan 8.210 nan 0.000 0.509 95 P HA 0.263 nan 4.420 nan 0.000 0.284 95 P C -0.841 176.528 177.300 0.115 0.000 1.253 95 P CA -0.433 62.664 63.100 -0.005 0.000 0.800 95 P CB 0.634 32.327 31.700 -0.012 0.000 0.961 96 F N 1.550 121.476 119.950 -0.040 0.000 2.578 96 F HA 0.173 4.699 4.527 -0.001 0.000 0.381 96 F C 1.543 177.246 175.800 -0.161 0.000 1.069 96 F CA -0.208 57.675 58.000 -0.194 0.000 1.231 96 F CB -0.536 38.390 39.000 -0.125 0.000 1.086 96 F HN 0.262 nan 8.300 nan 0.000 0.564 97 T N 0.784 115.269 114.554 -0.115 0.000 2.908 97 T HA 0.791 5.141 4.350 -0.001 0.000 0.290 97 T C -0.821 173.834 174.700 -0.075 0.000 1.034 97 T CA -0.779 61.340 62.100 0.032 0.000 1.010 97 T CB 1.694 70.599 68.868 0.061 0.000 1.068 97 T HN 0.120 nan 8.240 nan 0.000 0.481 98 F N 0.136 120.111 119.950 0.042 0.000 2.523 98 F HA 0.734 5.260 4.527 -0.001 0.000 0.329 98 F C 1.107 176.988 175.800 0.135 0.000 1.061 98 F CA -0.765 57.302 58.000 0.111 0.000 0.967 98 F CB 1.545 40.627 39.000 0.137 0.000 1.218 98 F HN 0.990 nan 8.300 nan 0.000 0.480 99 G N -0.376 108.670 108.800 0.410 0.000 2.507 99 G HA2 0.365 4.325 3.960 -0.001 0.000 0.271 99 G HA3 0.365 4.325 3.960 -0.001 0.000 0.271 99 G C 0.637 175.764 174.900 0.378 0.000 1.189 99 G CA -0.096 45.194 45.100 0.316 0.000 0.859 99 G HN 0.764 nan 8.290 nan 0.000 0.542 100 S N -0.253 115.604 115.700 0.261 0.000 2.474 100 S HA 0.331 4.800 4.470 -0.001 0.000 0.235 100 S C 1.275 175.998 174.600 0.205 0.000 0.997 100 S CA 0.715 59.060 58.200 0.242 0.000 0.949 100 S CB -0.574 62.718 63.200 0.153 0.000 0.766 100 S HN 2.407 nan 8.310 nan 0.000 0.517 101 G N -0.976 107.884 108.800 0.099 0.000 2.587 101 G HA2 0.188 4.147 3.960 -0.001 0.000 0.686 101 G HA3 0.188 4.147 3.960 -0.001 0.000 0.686 101 G C -0.803 174.056 174.900 -0.068 0.000 1.236 101 G CA -0.578 44.356 45.100 -0.277 0.000 0.820 101 G HN 0.487 nan 8.290 nan 0.000 0.645 102 T N 1.260 115.799 114.554 -0.025 0.000 2.881 102 T HA 0.520 4.869 4.350 -0.001 0.000 0.291 102 T C 0.002 174.766 174.700 0.107 0.000 0.990 102 T CA -0.653 61.499 62.100 0.086 0.000 0.976 102 T CB 1.771 70.737 68.868 0.163 0.000 0.970 102 T HN 0.680 nan 8.240 nan 0.000 0.438 103 K N 3.720 124.168 120.400 0.079 0.000 2.285 103 K HA 0.348 4.667 4.320 -0.001 0.000 0.286 103 K C -0.503 176.175 176.600 0.130 0.000 1.072 103 K CA -0.756 55.587 56.287 0.093 0.000 0.913 103 K CB 0.468 33.005 32.500 0.062 0.000 1.067 103 K HN 0.337 nan 8.250 nan 0.000 0.479 104 L N 4.639 125.971 121.223 0.182 0.000 2.290 104 L HA 0.305 4.644 4.340 -0.001 0.000 0.284 104 L C -0.821 176.131 176.870 0.138 0.000 1.078 104 L CA 0.185 55.128 54.840 0.171 0.000 0.815 104 L CB 0.933 43.164 42.059 0.288 0.000 1.162 104 L HN 0.742 nan 8.230 nan 0.000 0.435 105 E N 4.975 125.250 120.200 0.124 0.000 2.210 105 E HA 0.462 4.811 4.350 -0.001 0.000 0.266 105 E C -0.862 175.828 176.600 0.150 0.000 0.883 105 E CA -0.432 56.062 56.400 0.156 0.000 0.761 105 E CB 2.604 32.408 29.700 0.173 0.000 1.156 105 E HN 0.508 nan 8.360 nan 0.000 0.412 106 I N 3.197 123.856 120.570 0.149 0.000 2.315 106 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 106 I C 0.116 176.302 176.117 0.116 0.000 1.006 106 I CA -0.507 60.849 61.300 0.093 0.000 1.265 106 I CB 0.762 38.775 38.000 0.021 0.000 1.387 106 I HN 0.236 nan 8.210 nan 0.000 0.475 107 K N 6.797 127.255 120.400 0.096 0.000 2.412 107 K HA 0.360 4.679 4.320 -0.001 0.000 0.281 107 K C -0.162 176.306 176.600 -0.221 0.000 1.027 107 K CA -0.096 56.248 56.287 0.095 0.000 0.989 107 K CB 0.934 33.504 32.500 0.116 0.000 0.935 107 K HN 0.535 nan 8.250 nan 0.000 0.475 108 R N 0.556 120.647 120.500 -0.682 0.000 2.831 108 R HA 0.463 4.803 4.340 -0.001 0.000 0.266 108 R C -1.073 174.959 176.300 -0.447 0.000 1.051 108 R CA -0.769 54.935 56.100 -0.660 0.000 0.943 108 R CB 1.810 31.528 30.300 -0.971 0.000 1.228 108 R HN 0.730 nan 8.270 nan 0.000 0.467 109 A N 1.046 123.738 122.820 -0.213 0.000 2.386 109 A HA 0.171 4.490 4.320 -0.001 0.000 0.246 109 A C -0.615 177.001 177.584 0.055 0.000 1.089 109 A CA -0.023 51.989 52.037 -0.040 0.000 0.790 109 A CB 0.095 19.088 19.000 -0.012 0.000 1.042 109 A HN 0.594 nan 8.150 nan 0.000 0.497 110 D N -0.263 120.238 120.400 0.168 0.000 2.329 110 D HA 0.599 5.239 4.640 -0.001 0.000 0.246 110 D C -0.115 176.337 176.300 0.253 0.000 1.111 110 D CA 0.978 55.154 54.000 0.293 0.000 0.941 110 D CB 1.406 42.335 40.800 0.216 0.000 1.169 110 D HN 0.792 nan 8.370 nan 0.000 0.441 111 A N 0.434 123.466 122.820 0.354 0.000 2.465 111 A HA 0.652 4.971 4.320 -0.001 0.000 0.292 111 A C -0.780 177.015 177.584 0.351 0.000 1.041 111 A CA -0.717 51.493 52.037 0.288 0.000 0.718 111 A CB 1.213 20.365 19.000 0.253 0.000 1.266 111 A HN 0.534 nan 8.150 nan 0.000 0.403 112 A N 4.268 127.239 122.820 0.251 0.000 2.409 112 A HA 0.688 5.007 4.320 -0.001 0.000 0.262 112 A C -2.029 175.641 177.584 0.144 0.000 1.113 112 A CA -1.137 51.026 52.037 0.210 0.000 0.790 112 A CB -0.391 18.694 19.000 0.142 0.000 1.046 112 A HN 0.604 nan 8.150 nan 0.000 0.496 113 P HA 0.144 nan 4.420 nan 0.000 0.272 113 P C -0.342 176.992 177.300 0.058 0.000 1.223 113 P CA 0.069 63.215 63.100 0.076 0.000 0.784 113 P CB 0.557 32.186 31.700 -0.117 0.000 0.923 114 T N 1.801 116.408 114.554 0.089 0.000 2.743 114 T HA 0.308 4.658 4.350 -0.001 0.000 0.293 114 T C 0.041 174.779 174.700 0.064 0.000 0.945 114 T CA -0.223 61.917 62.100 0.066 0.000 1.030 114 T CB 0.233 69.145 68.868 0.074 0.000 0.912 114 T HN 0.091 nan 8.240 nan 0.000 0.483 115 V N 4.206 124.137 119.914 0.028 0.000 2.459 115 V HA 0.680 4.799 4.120 -0.001 0.000 0.295 115 V C 0.006 176.105 176.094 0.010 0.000 1.029 115 V CA -0.874 61.434 62.300 0.015 0.000 0.874 115 V CB 1.790 33.578 31.823 -0.058 0.000 0.985 115 V HN 1.016 nan 8.190 nan 0.000 0.438 116 S N 5.113 120.839 115.700 0.044 0.000 2.538 116 S HA 0.802 5.272 4.470 -0.001 0.000 0.288 116 S C -0.870 173.610 174.600 -0.201 0.000 1.108 116 S CA -0.638 57.511 58.200 -0.084 0.000 0.971 116 S CB 2.058 65.246 63.200 -0.021 0.000 1.041 116 S HN 0.721 nan 8.310 nan 0.000 0.483 117 I N 2.195 122.555 120.570 -0.350 0.000 2.603 117 I HA 0.694 4.864 4.170 -0.001 0.000 0.300 117 I C -1.874 173.929 176.117 -0.523 0.000 1.017 117 I CA -1.427 59.742 61.300 -0.218 0.000 1.098 117 I CB 1.294 39.294 38.000 0.001 0.000 1.279 117 I HN 0.726 nan 8.210 nan 0.000 0.437 118 F N 6.742 126.622 119.950 -0.116 0.000 2.477 118 F HA 0.510 5.037 4.527 -0.001 0.000 0.335 118 F C -2.093 173.467 175.800 -0.400 0.000 1.130 118 F CA -2.219 55.647 58.000 -0.224 0.000 0.948 118 F CB 1.087 39.987 39.000 -0.166 0.000 1.154 118 F HN 0.280 nan 8.300 nan 0.000 0.439 119 P HA -0.068 nan 4.420 nan 0.000 0.269 119 P C -2.390 174.745 177.300 -0.275 0.000 1.185 119 P CA -0.437 62.224 63.100 -0.733 0.000 0.769 119 P CB -0.150 31.134 31.700 -0.694 0.000 0.809 120 P HA -0.019 nan 4.420 nan 0.000 0.269 120 P C -0.264 176.944 177.300 -0.153 0.000 1.211 120 P CA 0.285 63.239 63.100 -0.244 0.000 0.781 120 P CB 0.172 31.616 31.700 -0.427 0.000 0.877 121 S N -0.017 115.609 115.700 -0.125 0.000 2.610 121 S HA 0.194 4.664 4.470 -0.001 0.000 0.273 121 S C 1.222 175.782 174.600 -0.067 0.000 1.274 121 S CA -0.520 57.632 58.200 -0.080 0.000 1.023 121 S CB 0.818 63.975 63.200 -0.072 0.000 0.962 121 S HN 0.332 nan 8.310 nan 0.000 0.523 122 S N 1.467 117.144 115.700 -0.039 0.000 2.387 122 S HA -0.191 4.279 4.470 -0.001 0.000 0.230 122 S C 1.684 176.262 174.600 -0.037 0.000 1.035 122 S CA 1.875 60.058 58.200 -0.028 0.000 1.014 122 S CB -0.539 62.653 63.200 -0.014 0.000 0.836 122 S HN 0.840 nan 8.310 nan 0.000 0.466 123 E N 1.083 121.259 120.200 -0.040 0.000 2.058 123 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 123 E C 2.240 178.809 176.600 -0.052 0.000 0.997 123 E CA 1.110 57.485 56.400 -0.041 0.000 0.801 123 E CB -0.186 29.490 29.700 -0.039 0.000 0.746 123 E HN 0.500 nan 8.360 nan 0.000 0.450 124 Q N -0.082 119.675 119.800 -0.072 0.000 2.119 124 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 124 Q C 2.114 178.058 176.000 -0.093 0.000 0.972 124 Q CA 0.868 56.618 55.803 -0.089 0.000 0.847 124 Q CB 0.012 28.679 28.738 -0.118 0.000 0.903 124 Q HN 0.316 nan 8.270 nan 0.000 0.433 125 L N -0.270 120.896 121.223 -0.094 0.000 2.093 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 125 L C 2.231 179.076 176.870 -0.043 0.000 1.085 125 L CA 1.231 56.027 54.840 -0.073 0.000 0.755 125 L CB -0.498 41.533 42.059 -0.047 0.000 0.904 125 L HN 0.195 nan 8.230 nan 0.000 0.435 126 T N -1.107 113.426 114.554 -0.036 0.000 2.977 126 T HA -0.101 4.248 4.350 -0.001 0.000 0.271 126 T C 1.696 176.378 174.700 -0.029 0.000 1.105 126 T CA 1.165 63.249 62.100 -0.027 0.000 1.116 126 T CB -0.055 68.799 68.868 -0.024 0.000 0.878 126 T HN 0.247 nan 8.240 nan 0.000 0.509 127 S N 0.054 115.732 115.700 -0.038 0.000 2.557 127 S HA 0.405 4.875 4.470 -0.001 0.000 0.223 127 S C 1.475 176.053 174.600 -0.037 0.000 0.969 127 S CA 0.106 58.285 58.200 -0.035 0.000 0.927 127 S CB 0.357 63.533 63.200 -0.040 0.000 0.806 127 S HN 0.666 nan 8.310 nan 0.000 0.489 128 G N 1.281 110.058 108.800 -0.039 0.000 2.246 128 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.273 128 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.273 128 G C 0.116 174.988 174.900 -0.047 0.000 1.055 128 G CA -0.044 45.035 45.100 -0.036 0.000 0.851 128 G HN 0.868 nan 8.290 nan 0.000 0.500 129 G N -1.564 107.190 108.800 -0.077 0.000 2.706 129 G HA2 0.905 4.864 3.960 -0.001 0.000 0.297 129 G HA3 0.905 4.864 3.960 -0.001 0.000 0.297 129 G C -0.625 174.170 174.900 -0.175 0.000 1.403 129 G CA 0.033 45.073 45.100 -0.100 0.000 0.954 129 G HN 1.740 nan 8.290 nan 0.000 0.500 130 A N 1.168 123.847 122.820 -0.235 0.000 2.522 130 A HA 0.752 5.072 4.320 -0.001 0.000 0.285 130 A C -0.162 177.209 177.584 -0.354 0.000 1.198 130 A CA -0.469 51.310 52.037 -0.429 0.000 0.742 130 A CB 1.117 19.642 19.000 -0.791 0.000 1.176 130 A HN 0.762 nan 8.150 nan 0.000 0.444 131 S N 0.903 116.431 115.700 -0.287 0.000 2.462 131 S HA 0.567 5.036 4.470 -0.001 0.000 0.294 131 S C -0.067 174.389 174.600 -0.239 0.000 1.144 131 S CA -0.463 57.593 58.200 -0.241 0.000 1.088 131 S CB 1.446 64.541 63.200 -0.174 0.000 1.009 131 S HN 0.577 nan 8.310 nan 0.000 0.484 132 V N 4.041 123.811 119.914 -0.240 0.000 2.398 132 V HA 0.458 4.578 4.120 -0.001 0.000 0.286 132 V C -0.263 175.841 176.094 0.016 0.000 1.026 132 V CA -0.598 61.650 62.300 -0.086 0.000 0.868 132 V CB 1.583 33.407 31.823 0.001 0.000 0.982 132 V HN 0.663 nan 8.190 nan 0.000 0.443 133 V N 4.018 124.006 119.914 0.123 0.000 2.513 133 V HA 0.458 4.578 4.120 -0.001 0.000 0.299 133 V C -0.234 175.935 176.094 0.126 0.000 1.035 133 V CA -0.489 61.852 62.300 0.067 0.000 0.889 133 V CB 1.800 33.496 31.823 -0.210 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.440 134 c N 6.217 124.862 118.600 0.074 0.000 2.408 134 c HA 0.772 5.341 4.570 -0.001 0.000 0.321 134 c C -0.923 173.077 174.090 -0.151 0.000 1.245 134 c CA -0.605 55.678 56.329 -0.075 0.000 1.523 134 c CB 0.176 42.575 42.510 -0.184 0.000 2.178 134 c HN 0.670 nan 8.230 nan 0.000 0.488 135 F N 5.772 125.799 119.950 0.127 0.000 2.436 135 F HA 0.738 5.265 4.527 -0.001 0.000 0.340 135 F C -0.187 175.631 175.800 0.029 0.000 1.113 135 F CA -1.120 56.937 58.000 0.095 0.000 1.022 135 F CB 1.575 40.678 39.000 0.171 0.000 1.128 135 F HN 0.296 nan 8.300 nan 0.000 0.466 136 L N 4.601 125.959 121.223 0.225 0.000 2.492 136 L HA 0.400 4.739 4.340 -0.001 0.000 0.258 136 L C -0.745 176.290 176.870 0.275 0.000 1.028 136 L CA -0.389 54.509 54.840 0.096 0.000 0.900 136 L CB 0.840 42.819 42.059 -0.133 0.000 1.191 136 L HN 0.396 nan 8.230 nan 0.000 0.459 137 N N 3.153 121.998 118.700 0.242 0.000 2.362 137 N HA 0.431 5.170 4.740 -0.001 0.000 0.298 137 N C -0.378 175.263 175.510 0.217 0.000 1.048 137 N CA -0.517 52.657 53.050 0.206 0.000 0.858 137 N CB 1.853 40.392 38.487 0.088 0.000 1.218 137 N HN 0.462 nan 8.380 nan 0.000 0.488 138 N N 0.688 119.468 118.700 0.134 0.000 2.771 138 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 138 N C -0.935 174.672 175.510 0.162 0.000 1.069 138 N CA 0.638 53.731 53.050 0.072 0.000 0.688 138 N CB -1.670 36.857 38.487 0.066 0.000 0.928 138 N HN 0.457 nan 8.380 nan 0.000 0.551 139 F N -1.131 118.890 119.950 0.118 0.000 2.557 139 F HA 0.844 5.371 4.527 -0.001 0.000 0.336 139 F C -0.262 175.729 175.800 0.319 0.000 1.058 139 F CA -1.378 56.692 58.000 0.117 0.000 0.988 139 F CB 1.078 39.992 39.000 -0.142 0.000 1.275 139 F HN 0.036 nan 8.300 nan 0.000 0.488 140 Y N 0.877 121.437 120.300 0.433 0.000 2.436 140 Y HA 0.499 5.049 4.550 -0.001 0.000 0.327 140 Y C -3.126 173.099 175.900 0.542 0.000 1.138 140 Y CA -2.344 56.010 58.100 0.424 0.000 1.042 140 Y CB 2.342 40.968 38.460 0.277 0.000 1.302 140 Y HN 0.403 nan 8.280 nan 0.000 0.439 141 P HA 0.172 nan 4.420 nan 0.000 0.273 141 P C 0.071 177.401 177.300 0.050 0.000 1.250 141 P CA -0.189 62.658 63.100 -0.421 0.000 0.793 141 P CB 0.867 32.389 31.700 -0.296 0.000 1.011 142 K N 0.476 120.658 120.400 -0.364 0.000 2.288 142 K HA -0.093 4.227 4.320 -0.001 0.000 0.201 142 K C 0.051 176.690 176.600 0.066 0.000 1.048 142 K CA 0.617 56.719 56.287 -0.308 0.000 0.956 142 K CB -0.301 31.576 32.500 -1.039 0.000 0.746 142 K HN 0.473 nan 8.250 nan 0.000 0.461 143 D N 1.018 121.432 120.400 0.024 0.000 2.358 143 D HA 0.130 4.769 4.640 -0.001 0.000 0.258 143 D C -1.026 175.421 176.300 0.245 0.000 1.223 143 D CA 0.173 54.223 54.000 0.084 0.000 0.886 143 D CB 0.326 41.128 40.800 0.004 0.000 1.120 143 D HN 0.119 nan 8.370 nan 0.000 0.482 144 I N 3.451 124.180 120.570 0.265 0.000 2.680 144 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 144 I C -1.635 174.552 176.117 0.117 0.000 1.244 144 I CA -0.923 60.467 61.300 0.150 0.000 1.042 144 I CB 1.674 39.562 38.000 -0.187 0.000 1.277 144 I HN 0.340 nan 8.210 nan 0.000 0.423 145 N N 6.065 124.795 118.700 0.050 0.000 2.408 145 N HA 0.581 5.321 4.740 -0.001 0.000 0.280 145 N C -1.818 173.682 175.510 -0.017 0.000 1.002 145 N CA -0.285 52.790 53.050 0.043 0.000 0.907 145 N CB 1.768 40.276 38.487 0.034 0.000 1.161 145 N HN 0.286 nan 8.380 nan 0.000 0.488 146 V N 2.845 122.748 119.914 -0.017 0.000 2.555 146 V HA 0.511 4.631 4.120 -0.001 0.000 0.302 146 V C -0.332 175.738 176.094 -0.040 0.000 1.038 146 V CA -0.678 61.569 62.300 -0.089 0.000 0.887 146 V CB 1.508 33.255 31.823 -0.128 0.000 0.991 146 V HN 0.683 nan 8.190 nan 0.000 0.434 147 K N 3.326 123.669 120.400 -0.095 0.000 2.443 147 K HA 0.498 4.818 4.320 -0.001 0.000 0.252 147 K C -1.741 174.831 176.600 -0.047 0.000 0.933 147 K CA -0.391 55.895 56.287 -0.002 0.000 0.792 147 K CB 1.305 33.806 32.500 0.002 0.000 1.185 147 K HN 0.522 nan 8.250 nan 0.000 0.425 148 W N 3.274 124.578 121.300 0.006 0.000 2.449 148 W HA 0.494 5.153 4.660 -0.001 0.000 0.331 148 W C -0.038 176.479 176.519 -0.002 0.000 1.119 148 W CA -0.270 57.084 57.345 0.015 0.000 1.240 148 W CB 1.343 30.825 29.460 0.035 0.000 1.251 148 W HN 0.263 nan 8.180 nan 0.000 0.576 149 K N 3.210 123.746 120.400 0.227 0.000 2.375 149 K HA 0.656 4.976 4.320 -0.001 0.000 0.249 149 K C -1.177 175.453 176.600 0.049 0.000 0.942 149 K CA -0.914 55.429 56.287 0.093 0.000 0.806 149 K CB 2.287 34.797 32.500 0.016 0.000 1.227 149 K HN 0.324 nan 8.250 nan 0.000 0.430 150 I N 2.293 122.818 120.570 -0.076 0.000 2.468 150 I HA 0.099 4.268 4.170 -0.001 0.000 0.285 150 I C -0.653 175.308 176.117 -0.260 0.000 1.039 150 I CA -0.548 60.587 61.300 -0.275 0.000 1.074 150 I CB 1.875 39.683 38.000 -0.320 0.000 1.228 150 I HN 0.673 nan 8.210 nan 0.000 0.436 151 D N 5.586 125.818 120.400 -0.281 0.000 2.702 151 D HA -0.224 4.416 4.640 -0.001 0.000 0.233 151 D C 1.145 177.386 176.300 -0.098 0.000 1.164 151 D CA 1.712 55.615 54.000 -0.161 0.000 0.638 151 D CB -0.666 40.083 40.800 -0.084 0.000 1.041 151 D HN 1.174 nan 8.370 nan 0.000 0.422 152 G N -1.670 107.076 108.800 -0.090 0.000 2.213 152 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.236 152 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.236 152 G C 0.301 175.176 174.900 -0.042 0.000 0.991 152 G CA 0.349 45.415 45.100 -0.056 0.000 0.629 152 G HN 0.570 nan 8.290 nan 0.000 0.517 153 S N 1.514 117.185 115.700 -0.050 0.000 2.482 153 S HA 0.579 5.048 4.470 -0.001 0.000 0.303 153 S C -0.036 174.553 174.600 -0.018 0.000 1.091 153 S CA -0.546 57.635 58.200 -0.032 0.000 1.057 153 S CB 2.194 65.373 63.200 -0.036 0.000 1.031 153 S HN 0.670 nan 8.310 nan 0.000 0.485 154 E N 2.040 122.243 120.200 0.006 0.000 2.415 154 E HA 0.153 4.502 4.350 -0.001 0.000 0.262 154 E C -0.272 176.349 176.600 0.036 0.000 1.038 154 E CA -0.249 56.173 56.400 0.037 0.000 0.921 154 E CB 0.460 30.182 29.700 0.036 0.000 0.950 154 E HN 0.487 nan 8.360 nan 0.000 0.438 155 R N 1.442 121.985 120.500 0.071 0.000 2.621 155 R HA 0.266 4.606 4.340 -0.001 0.000 0.284 155 R C -1.218 175.128 176.300 0.076 0.000 0.998 155 R CA -0.523 55.607 56.100 0.049 0.000 0.895 155 R CB 1.259 31.577 30.300 0.031 0.000 1.195 155 R HN 0.446 nan 8.270 nan 0.000 0.450 156 Q N 3.119 122.949 119.800 0.051 0.000 3.007 156 Q HA 0.327 4.666 4.340 -0.001 0.000 0.321 156 Q C -1.933 174.087 176.000 0.033 0.000 0.784 156 Q CA -0.273 55.566 55.803 0.060 0.000 0.990 156 Q CB 0.234 29.015 28.738 0.072 0.000 1.493 156 Q HN 0.715 nan 8.270 nan 0.000 0.382 157 N N -0.390 118.316 118.700 0.009 0.000 2.503 157 N HA 0.467 5.207 4.740 -0.001 0.000 0.287 157 N C -0.243 175.251 175.510 -0.027 0.000 1.096 157 N CA 0.382 53.433 53.050 0.002 0.000 0.936 157 N CB 1.355 39.848 38.487 0.009 0.000 1.570 157 N HN 0.430 nan 8.380 nan 0.000 0.504 158 G N 1.276 110.057 108.800 -0.032 0.000 2.141 158 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.195 158 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.195 158 G C -0.763 174.072 174.900 -0.109 0.000 1.012 158 G CA 0.116 45.178 45.100 -0.063 0.000 0.696 158 G HN 0.555 nan 8.290 nan 0.000 0.508 159 V N 1.094 120.970 119.914 -0.063 0.000 2.417 159 V HA 0.744 4.864 4.120 -0.001 0.000 0.291 159 V C 0.396 176.500 176.094 0.016 0.000 1.024 159 V CA -0.626 61.643 62.300 -0.052 0.000 0.861 159 V CB 1.751 33.593 31.823 0.032 0.000 0.985 159 V HN 0.321 nan 8.190 nan 0.000 0.436 160 L N 5.174 126.411 121.223 0.024 0.000 2.406 160 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 160 L C -0.589 176.332 176.870 0.084 0.000 0.980 160 L CA -0.540 54.335 54.840 0.058 0.000 0.831 160 L CB 2.048 44.129 42.059 0.037 0.000 1.253 160 L HN 0.547 nan 8.230 nan 0.000 0.406 161 N N 1.425 120.194 118.700 0.115 0.000 2.456 161 N HA 0.554 5.293 4.740 -0.001 0.000 0.296 161 N C -0.889 174.696 175.510 0.125 0.000 1.102 161 N CA -0.343 52.764 53.050 0.095 0.000 0.924 161 N CB 2.245 40.815 38.487 0.139 0.000 1.186 161 N HN 0.435 nan 8.380 nan 0.000 0.492 162 S N 0.349 116.068 115.700 0.032 0.000 2.536 162 S HA 0.639 5.109 4.470 -0.001 0.000 0.271 162 S C -2.017 172.604 174.600 0.035 0.000 1.134 162 S CA -0.685 57.605 58.200 0.150 0.000 0.897 162 S CB 0.478 63.755 63.200 0.130 0.000 1.094 162 S HN 0.442 nan 8.310 nan 0.000 0.473 163 W N 2.451 123.831 121.300 0.133 0.000 2.656 163 W HA 0.460 5.119 4.660 -0.001 0.000 0.327 163 W C 0.581 177.175 176.519 0.125 0.000 1.041 163 W CA -0.568 56.867 57.345 0.150 0.000 1.229 163 W CB 1.389 30.934 29.460 0.141 0.000 1.397 163 W HN 0.721 nan 8.180 nan 0.000 0.479 164 T N -1.134 113.601 114.554 0.303 0.000 2.828 164 T HA 0.204 4.554 4.350 -0.001 0.000 0.290 164 T C 0.314 175.145 174.700 0.218 0.000 1.019 164 T CA -0.746 61.467 62.100 0.189 0.000 1.031 164 T CB 0.952 69.873 68.868 0.088 0.000 1.001 164 T HN 0.335 nan 8.240 nan 0.000 0.531 165 D N 0.569 121.043 120.400 0.124 0.000 2.352 165 D HA 0.016 4.656 4.640 -0.001 0.000 0.238 165 D C 0.364 176.642 176.300 -0.036 0.000 1.286 165 D CA 0.034 54.087 54.000 0.088 0.000 0.923 165 D CB 0.441 41.268 40.800 0.044 0.000 1.146 165 D HN 0.671 nan 8.370 nan 0.000 0.471 166 Q N 0.965 120.669 119.800 -0.161 0.000 2.296 166 Q HA 0.028 4.368 4.340 -0.001 0.000 0.262 166 Q C -0.733 175.100 176.000 -0.278 0.000 0.981 166 Q CA -0.376 55.107 55.803 -0.533 0.000 0.905 166 Q CB 0.648 29.061 28.738 -0.540 0.000 1.186 166 Q HN 0.259 nan 8.270 nan 0.000 0.399 167 D N 1.489 121.725 120.400 -0.274 0.000 2.525 167 D HA -0.082 4.557 4.640 -0.001 0.000 0.235 167 D C 0.700 176.935 176.300 -0.108 0.000 1.137 167 D CA 0.745 54.656 54.000 -0.148 0.000 0.868 167 D CB 0.878 41.600 40.800 -0.130 0.000 1.180 167 D HN 0.622 nan 8.370 nan 0.000 0.465 168 S N 3.152 118.814 115.700 -0.064 0.000 2.425 168 S HA -0.070 4.400 4.470 -0.001 0.000 0.225 168 S C 1.469 176.050 174.600 -0.032 0.000 1.024 168 S CA 0.207 58.384 58.200 -0.039 0.000 0.951 168 S CB 0.043 63.231 63.200 -0.019 0.000 0.796 168 S HN 0.370 nan 8.310 nan 0.000 0.498 169 K N 2.276 122.656 120.400 -0.034 0.000 2.044 169 K HA 0.063 4.382 4.320 -0.001 0.000 0.204 169 K C 1.358 177.938 176.600 -0.033 0.000 1.045 169 K CA 1.521 57.792 56.287 -0.026 0.000 0.951 169 K CB -0.715 31.773 32.500 -0.021 0.000 0.738 169 K HN 0.661 nan 8.250 nan 0.000 0.443 170 D N -0.277 120.098 120.400 -0.043 0.000 2.402 170 D HA 0.058 4.698 4.640 -0.001 0.000 0.216 170 D C -0.538 175.722 176.300 -0.066 0.000 1.128 170 D CA -0.087 53.887 54.000 -0.044 0.000 0.833 170 D CB 0.213 40.995 40.800 -0.028 0.000 0.971 170 D HN -0.083 nan 8.370 nan 0.000 0.503 171 S N -0.482 115.164 115.700 -0.090 0.000 3.533 171 S HA -0.177 4.293 4.470 -0.001 0.000 0.347 171 S C 0.599 175.114 174.600 -0.141 0.000 1.101 171 S CA 1.097 59.221 58.200 -0.126 0.000 1.009 171 S CB -2.550 60.581 63.200 -0.115 0.000 0.916 171 S HN 0.830 nan 8.310 nan 0.000 0.496 172 T N -1.708 112.750 114.554 -0.160 0.000 2.910 172 T HA 0.781 5.131 4.350 -0.001 0.000 0.279 172 T C -0.335 174.126 174.700 -0.399 0.000 0.989 172 T CA -0.681 61.351 62.100 -0.114 0.000 0.968 172 T CB 0.949 69.795 68.868 -0.036 0.000 1.135 172 T HN 0.162 nan 8.240 nan 0.000 0.562 173 Y N -1.005 119.095 120.300 -0.333 0.000 2.562 173 Y HA 0.698 5.247 4.550 -0.001 0.000 0.343 173 Y C 0.397 175.890 175.900 -0.679 0.000 1.025 173 Y CA -0.910 56.934 58.100 -0.427 0.000 1.082 173 Y CB 2.613 40.802 38.460 -0.450 0.000 1.264 173 Y HN 0.773 nan 8.280 nan 0.000 0.478 174 S N 2.204 117.829 115.700 -0.126 0.000 2.632 174 S HA 0.779 5.249 4.470 -0.001 0.000 0.289 174 S C -1.328 173.366 174.600 0.156 0.000 1.115 174 S CA -0.872 57.343 58.200 0.025 0.000 0.889 174 S CB 2.114 65.329 63.200 0.025 0.000 1.116 174 S HN 0.657 nan 8.310 nan 0.000 0.486 175 M N 1.402 121.113 119.600 0.186 0.000 2.603 175 M HA 0.558 5.038 4.480 -0.001 0.000 0.275 175 M C -1.853 174.491 176.300 0.073 0.000 1.226 175 M CA -0.302 54.960 55.300 -0.063 0.000 0.870 175 M CB 2.095 34.424 32.600 -0.452 0.000 1.716 175 M HN 0.647 nan 8.290 nan 0.000 0.482 176 S N 1.070 116.791 115.700 0.035 0.000 2.526 176 S HA 0.788 5.257 4.470 -0.001 0.000 0.293 176 S C -1.653 172.963 174.600 0.026 0.000 1.092 176 S CA -0.412 57.879 58.200 0.152 0.000 0.980 176 S CB 1.983 65.336 63.200 0.255 0.000 1.048 176 S HN 0.688 nan 8.310 nan 0.000 0.483 177 S N 2.473 118.218 115.700 0.075 0.000 2.677 177 S HA 0.661 5.131 4.470 -0.001 0.000 0.283 177 S C -1.196 173.577 174.600 0.288 0.000 1.159 177 S CA -0.398 57.917 58.200 0.190 0.000 1.001 177 S CB 1.246 64.599 63.200 0.254 0.000 1.032 177 S HN 0.720 nan 8.310 nan 0.000 0.487 178 T N 5.007 119.639 114.554 0.131 0.000 2.856 178 T HA 0.499 4.848 4.350 -0.001 0.000 0.283 178 T C -0.885 173.659 174.700 -0.260 0.000 1.008 178 T CA -0.556 61.525 62.100 -0.032 0.000 0.997 178 T CB 1.187 70.018 68.868 -0.061 0.000 0.992 178 T HN 0.582 nan 8.240 nan 0.000 0.454 179 L N 3.002 123.871 121.223 -0.590 0.000 2.280 179 L HA 0.445 4.785 4.340 -0.001 0.000 0.287 179 L C -0.317 176.326 176.870 -0.377 0.000 1.023 179 L CA -0.419 54.003 54.840 -0.697 0.000 0.819 179 L CB 1.229 42.608 42.059 -1.134 0.000 1.212 179 L HN 0.683 nan 8.230 nan 0.000 0.420 180 T N 5.612 120.026 114.554 -0.233 0.000 2.794 180 T HA 0.580 4.930 4.350 -0.001 0.000 0.280 180 T C -0.126 174.502 174.700 -0.120 0.000 0.987 180 T CA -0.310 61.688 62.100 -0.169 0.000 0.993 180 T CB 1.315 70.112 68.868 -0.117 0.000 0.939 180 T HN 0.350 nan 8.240 nan 0.000 0.449 181 L N 2.145 123.305 121.223 -0.104 0.000 2.323 181 L HA 0.463 4.803 4.340 -0.001 0.000 0.265 181 L C 1.683 178.545 176.870 -0.014 0.000 1.012 181 L CA -1.071 53.759 54.840 -0.016 0.000 0.820 181 L CB 1.960 44.059 42.059 0.068 0.000 1.334 181 L HN 0.737 nan 8.230 nan 0.000 0.427 182 T N -2.980 111.598 114.554 0.040 0.000 3.227 182 T HA -0.014 4.336 4.350 -0.001 0.000 0.257 182 T C 1.110 175.823 174.700 0.022 0.000 1.162 182 T CA 0.717 62.834 62.100 0.028 0.000 1.051 182 T CB -0.112 68.791 68.868 0.058 0.000 0.953 182 T HN 0.801 nan 8.240 nan 0.000 0.535 183 K N -0.062 120.362 120.400 0.039 0.000 6.211 183 K HA -0.355 3.965 4.320 -0.001 0.000 0.464 183 K C 0.975 177.599 176.600 0.041 0.000 0.365 183 K CA 1.752 58.076 56.287 0.063 0.000 1.948 183 K CB -1.834 30.666 32.500 -0.001 0.000 0.668 183 K HN 0.376 nan 8.250 nan 0.000 0.711 184 D N 0.322 120.711 120.400 -0.019 0.000 2.088 184 D HA -0.149 4.491 4.640 -0.001 0.000 0.191 184 D C 1.703 177.864 176.300 -0.232 0.000 0.992 184 D CA 2.071 55.977 54.000 -0.157 0.000 0.831 184 D CB -0.049 40.767 40.800 0.026 0.000 0.973 184 D HN 0.502 nan 8.370 nan 0.000 0.447 185 E N -1.679 118.637 120.200 0.193 0.000 2.118 185 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 185 E C 1.861 178.731 176.600 0.450 0.000 0.992 185 E CA 0.867 57.555 56.400 0.480 0.000 0.804 185 E CB -0.231 29.711 29.700 0.402 0.000 0.741 185 E HN 0.422 nan 8.360 nan 0.000 0.458 186 Y N 1.510 121.910 120.300 0.165 0.000 2.114 186 Y HA -0.187 4.363 4.550 -0.001 0.000 0.284 186 Y C 1.883 177.873 175.900 0.150 0.000 1.143 186 Y CA 1.600 59.809 58.100 0.181 0.000 1.135 186 Y CB 0.067 38.538 38.460 0.019 0.000 0.980 186 Y HN -0.028 nan 8.280 nan 0.000 0.499 187 E N -0.877 119.280 120.200 -0.072 0.000 2.418 187 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 187 E C 1.290 177.729 176.600 -0.268 0.000 1.026 187 E CA 0.744 57.003 56.400 -0.235 0.000 0.862 187 E CB -0.650 28.906 29.700 -0.240 0.000 0.799 187 E HN 0.711 nan 8.360 nan 0.000 0.518 188 W N 0.164 121.397 121.300 -0.111 0.000 3.292 188 W HA 0.080 4.740 4.660 -0.000 0.000 0.263 188 W C 0.490 176.692 176.519 -0.529 0.000 1.318 188 W CA -0.102 57.057 57.345 -0.311 0.000 1.663 188 W CB 0.060 29.255 29.460 -0.442 0.000 1.114 188 W HN 0.029 nan 8.180 nan 0.000 0.706 189 H N -1.399 117.713 119.070 0.070 0.000 2.946 189 H HA 0.293 4.848 4.556 -0.001 0.000 0.365 189 H C 0.689 175.928 175.328 -0.148 0.000 1.197 189 H CA -0.821 55.195 56.048 -0.053 0.000 1.131 189 H CB 1.378 31.073 29.762 -0.111 0.000 1.849 189 H HN -0.287 nan 8.280 nan 0.000 0.555 190 N N -0.164 118.463 118.700 -0.122 0.000 2.606 190 N HA 0.035 4.775 4.740 -0.001 0.000 0.208 190 N C -0.451 174.892 175.510 -0.277 0.000 1.046 190 N CA 0.344 53.310 53.050 -0.141 0.000 0.891 190 N CB 0.567 38.997 38.487 -0.095 0.000 1.344 190 N HN 0.430 nan 8.380 nan 0.000 0.437 191 S N 0.353 115.782 115.700 -0.450 0.000 2.473 191 S HA 0.588 5.058 4.470 -0.001 0.000 0.307 191 S C -1.175 173.043 174.600 -0.637 0.000 1.094 191 S CA -0.707 57.225 58.200 -0.447 0.000 1.070 191 S CB 1.204 64.255 63.200 -0.249 0.000 1.019 191 S HN 0.110 nan 8.310 nan 0.000 0.480 192 Y N 0.664 120.771 120.300 -0.321 0.000 2.364 192 Y HA 0.592 5.142 4.550 -0.001 0.000 0.340 192 Y C 0.363 176.275 175.900 0.020 0.000 0.975 192 Y CA -0.601 57.446 58.100 -0.088 0.000 1.089 192 Y CB 2.391 40.803 38.460 -0.080 0.000 1.192 192 Y HN 0.614 nan 8.280 nan 0.000 0.454 193 T N 2.470 117.161 114.554 0.227 0.000 2.879 193 T HA 0.222 4.572 4.350 -0.001 0.000 0.290 193 T C -1.296 173.350 174.700 -0.090 0.000 0.993 193 T CA -0.565 61.568 62.100 0.055 0.000 0.975 193 T CB 0.920 69.778 68.868 -0.016 0.000 0.981 193 T HN 0.760 nan 8.240 nan 0.000 0.439 194 c N 5.506 123.887 118.600 -0.365 0.000 2.265 194 c HA 0.676 5.246 4.570 -0.001 0.000 0.332 194 c C 0.012 173.838 174.090 -0.439 0.000 1.248 194 c CA -0.401 55.438 56.329 -0.816 0.000 1.727 194 c CB -1.587 40.420 42.510 -0.837 0.000 2.348 194 c HN 1.012 nan 8.230 nan 0.000 0.519 195 E N 4.837 124.807 120.200 -0.383 0.000 2.256 195 E HA 0.685 5.034 4.350 -0.001 0.000 0.268 195 E C -1.051 175.429 176.600 -0.200 0.000 0.877 195 E CA -0.656 55.605 56.400 -0.232 0.000 0.757 195 E CB 1.630 31.243 29.700 -0.144 0.000 1.183 195 E HN 0.729 nan 8.360 nan 0.000 0.418 196 A N 2.998 125.714 122.820 -0.174 0.000 2.260 196 A HA 0.497 4.816 4.320 -0.001 0.000 0.314 196 A C -0.286 177.245 177.584 -0.089 0.000 1.257 196 A CA -0.677 51.264 52.037 -0.159 0.000 0.871 196 A CB 0.827 19.703 19.000 -0.208 0.000 1.166 196 A HN 0.609 nan 8.150 nan 0.000 0.522 197 T N 3.289 117.808 114.554 -0.058 0.000 2.733 197 T HA 0.436 4.785 4.350 -0.001 0.000 0.294 197 T C -0.449 174.276 174.700 0.042 0.000 0.956 197 T CA 0.076 62.168 62.100 -0.012 0.000 0.987 197 T CB -0.008 68.855 68.868 -0.007 0.000 0.920 197 T HN 0.690 nan 8.240 nan 0.000 0.470 198 H N 3.254 122.283 119.070 -0.069 0.000 2.856 198 H HA 0.177 4.733 4.556 -0.001 0.000 0.355 198 H C 0.866 176.185 175.328 -0.015 0.000 1.079 198 H CA -0.965 55.050 56.048 -0.055 0.000 1.240 198 H CB 1.502 31.209 29.762 -0.093 0.000 1.701 198 H HN 0.488 nan 8.280 nan 0.000 0.527 199 K N 2.263 122.448 120.400 -0.357 0.000 2.374 199 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 199 K C 1.176 177.673 176.600 -0.172 0.000 1.044 199 K CA 1.925 58.069 56.287 -0.239 0.000 0.933 199 K CB -1.164 31.201 32.500 -0.225 0.000 0.745 199 K HN 0.582 nan 8.250 nan 0.000 0.474 200 T N -2.477 111.965 114.554 -0.186 0.000 3.163 200 T HA 0.040 4.390 4.350 -0.001 0.000 0.260 200 T C 0.847 175.569 174.700 0.036 0.000 1.156 200 T CA 0.179 62.283 62.100 0.007 0.000 1.072 200 T CB -0.005 68.965 68.868 0.171 0.000 0.937 200 T HN 0.232 nan 8.240 nan 0.000 0.528 201 S N -0.927 114.783 115.700 0.017 0.000 2.569 201 S HA 0.518 4.988 4.470 -0.001 0.000 0.280 201 S C 0.671 175.272 174.600 0.001 0.000 1.111 201 S CA -0.629 57.583 58.200 0.021 0.000 0.887 201 S CB 1.915 65.135 63.200 0.033 0.000 1.095 201 S HN 0.199 nan 8.310 nan 0.000 0.476 202 T N 1.763 116.318 114.554 0.002 0.000 3.039 202 T HA 0.158 4.507 4.350 -0.001 0.000 0.250 202 T C 0.754 175.451 174.700 -0.005 0.000 1.052 202 T CA 0.340 62.438 62.100 -0.004 0.000 1.125 202 T CB -0.105 68.762 68.868 -0.002 0.000 0.908 202 T HN 0.703 nan 8.240 nan 0.000 0.473 203 S N 2.923 118.621 115.700 -0.003 0.000 2.632 203 S HA 0.455 4.925 4.470 -0.001 0.000 0.267 203 S C -2.706 171.887 174.600 -0.012 0.000 1.276 203 S CA -1.512 56.683 58.200 -0.008 0.000 0.998 203 S CB 0.403 63.598 63.200 -0.008 0.000 0.953 203 S HN 0.111 nan 8.310 nan 0.000 0.547 204 P HA 0.272 nan 4.420 nan 0.000 0.271 204 P C -0.868 176.410 177.300 -0.037 0.000 1.218 204 P CA -0.310 62.771 63.100 -0.032 0.000 0.780 204 P CB 0.290 31.967 31.700 -0.039 0.000 0.901 205 I N 2.451 122.992 120.570 -0.048 0.000 2.352 205 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 205 I C 0.236 176.305 176.117 -0.080 0.000 1.036 205 I CA -0.503 60.765 61.300 -0.054 0.000 1.336 205 I CB 1.003 38.970 38.000 -0.056 0.000 1.407 205 I HN 0.022 nan 8.210 nan 0.000 0.497 206 V N 7.226 127.098 119.914 -0.070 0.000 2.495 206 V HA 0.509 4.629 4.120 -0.001 0.000 0.298 206 V C -0.125 175.923 176.094 -0.076 0.000 1.031 206 V CA -0.792 61.458 62.300 -0.083 0.000 0.871 206 V CB 1.798 33.585 31.823 -0.061 0.000 0.988 206 V HN 0.547 nan 8.190 nan 0.000 0.432 207 K N 2.602 122.945 120.400 -0.095 0.000 2.427 207 K HA 0.782 5.101 4.320 -0.001 0.000 0.252 207 K C -0.822 175.761 176.600 -0.028 0.000 0.931 207 K CA -0.454 55.795 56.287 -0.063 0.000 0.793 207 K CB 2.422 34.871 32.500 -0.086 0.000 1.211 207 K HN 0.672 nan 8.250 nan 0.000 0.426 208 S N 0.913 116.632 115.700 0.031 0.000 2.811 208 S HA 0.844 5.313 4.470 -0.001 0.000 0.311 208 S C -1.316 173.410 174.600 0.211 0.000 1.152 208 S CA -0.728 57.520 58.200 0.080 0.000 0.864 208 S CB 1.189 64.393 63.200 0.005 0.000 1.226 208 S HN 0.554 nan 8.310 nan 0.000 0.541 209 F N -0.638 119.364 119.950 0.086 0.000 2.770 209 F HA 0.663 5.190 4.527 -0.001 0.000 0.313 209 F C -1.924 173.960 175.800 0.139 0.000 1.154 209 F CA -0.951 57.100 58.000 0.086 0.000 0.923 209 F CB 0.756 39.804 39.000 0.080 0.000 1.301 209 F HN 0.362 nan 8.300 nan 0.000 0.449 210 N N 1.718 120.405 118.700 -0.022 0.000 2.269 210 N HA 0.484 5.223 4.740 -0.001 0.000 0.304 210 N C -0.667 174.912 175.510 0.115 0.000 1.072 210 N CA -0.811 52.181 53.050 -0.097 0.000 0.802 210 N CB 2.506 40.984 38.487 -0.014 0.000 1.348 210 N HN 0.640 nan 8.380 nan 0.000 0.484 211 R N 0.000 120.549 120.500 0.081 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.196 56.100 0.160 0.000 0.921 211 R CB 0.000 30.314 30.300 0.024 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535