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 3mlx_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS GFHWSWIRQP PGKGLEYIGY DATA SEQUENCE IYYSGSTSYN PSLKSRVSMS VDTSRNQFSL EVTAADTAVY YcARDFGEYF DATA SEQUENCE DLWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.030 176.000 0.049 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 2 V N 2.794 122.741 119.914 0.055 0.000 2.521 2 V HA 0.130 4.245 4.120 -0.008 0.000 0.286 2 V C 0.388 176.531 176.094 0.081 0.000 1.034 2 V CA 0.791 63.133 62.300 0.071 0.000 1.045 2 V CB 0.907 32.775 31.823 0.074 0.000 0.974 2 V HN 0.139 nan 8.190 nan 0.000 0.480 3 Q N 4.283 124.133 119.800 0.083 0.000 2.451 3 Q HA 0.729 5.065 4.340 -0.008 0.000 0.281 3 Q C -1.725 174.331 176.000 0.094 0.000 1.099 3 Q CA -1.020 54.837 55.803 0.090 0.000 0.806 3 Q CB 2.744 31.524 28.738 0.070 0.000 1.419 3 Q HN 0.442 nan 8.270 nan 0.000 0.427 4 L N 1.179 122.468 121.223 0.110 0.000 2.354 4 L HA 0.516 4.851 4.340 -0.008 0.000 0.269 4 L C -0.854 176.057 176.870 0.069 0.000 1.005 4 L CA -0.284 54.608 54.840 0.087 0.000 0.819 4 L CB 2.072 44.216 42.059 0.142 0.000 1.311 4 L HN 0.582 nan 8.230 nan 0.000 0.423 5 Q N 1.193 121.005 119.800 0.020 0.000 2.268 5 Q HA 0.494 4.830 4.340 -0.008 0.000 0.266 5 Q C -1.450 174.559 176.000 0.015 0.000 1.006 5 Q CA -0.663 55.162 55.803 0.037 0.000 0.824 5 Q CB 1.969 30.726 28.738 0.033 0.000 1.306 5 Q HN 0.599 nan 8.270 nan 0.000 0.424 6 E N 0.961 121.201 120.200 0.066 0.000 2.349 6 E HA 0.433 4.779 4.350 -0.008 0.000 0.265 6 E C -1.065 175.582 176.600 0.078 0.000 1.064 6 E CA -0.237 56.233 56.400 0.117 0.000 0.886 6 E CB 1.751 31.583 29.700 0.221 0.000 1.036 6 E HN 0.317 nan 8.360 nan 0.000 0.413 7 S N 0.650 116.396 115.700 0.076 0.000 2.659 7 S HA 0.734 5.200 4.470 -0.008 0.000 0.312 7 S C -0.574 174.016 174.600 -0.016 0.000 1.114 7 S CA -0.374 57.838 58.200 0.019 0.000 1.063 7 S CB 0.442 63.642 63.200 0.000 0.000 0.996 7 S HN 0.574 nan 8.310 nan 0.000 0.478 8 G N 3.320 112.100 108.800 -0.033 0.000 2.658 8 G HA2 0.658 4.614 3.960 -0.008 0.000 0.292 8 G HA3 0.658 4.614 3.960 -0.008 0.000 0.292 8 G C -1.901 172.957 174.900 -0.071 0.000 1.320 8 G CA -1.202 43.847 45.100 -0.084 0.000 0.933 8 G HN 0.535 nan 8.290 nan 0.000 0.476 9 P HA 0.127 nan 4.420 nan 0.000 0.240 9 P C 1.416 178.690 177.300 -0.044 0.000 1.190 9 P CA 1.295 64.355 63.100 -0.067 0.000 0.781 9 P CB 0.662 32.310 31.700 -0.085 0.000 0.931 10 G N 0.588 109.363 108.800 -0.042 0.000 4.655 10 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.220 10 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.220 10 G C -0.339 174.556 174.900 -0.008 0.000 1.403 10 G CA 0.239 45.330 45.100 -0.014 0.000 0.931 10 G HN 0.553 nan 8.290 nan 0.000 0.654 11 L N 1.027 122.244 121.223 -0.011 0.000 2.365 11 L HA 0.848 5.184 4.340 -0.008 0.000 0.273 11 L C -0.383 176.471 176.870 -0.027 0.000 1.000 11 L CA -0.979 53.860 54.840 -0.002 0.000 0.819 11 L CB 2.280 44.351 42.059 0.020 0.000 1.284 11 L HN 0.567 nan 8.230 nan 0.000 0.418 12 V N 3.996 123.890 119.914 -0.033 0.000 2.841 12 V HA 0.589 4.705 4.120 -0.008 0.000 0.310 12 V C -0.747 175.320 176.094 -0.044 0.000 1.090 12 V CA -1.023 61.246 62.300 -0.052 0.000 0.930 12 V CB 2.117 33.892 31.823 -0.080 0.000 1.014 12 V HN 0.609 nan 8.190 nan 0.000 0.425 13 K N 3.895 124.266 120.400 -0.048 0.000 2.143 13 K HA 0.482 4.798 4.320 -0.008 0.000 0.272 13 K C -2.668 173.900 176.600 -0.054 0.000 1.001 13 K CA -2.424 53.833 56.287 -0.050 0.000 0.915 13 K CB 1.104 33.575 32.500 -0.047 0.000 1.047 13 K HN 0.348 nan 8.250 nan 0.000 0.458 14 P HA -0.137 nan 4.420 nan 0.000 0.265 14 P C 0.435 177.705 177.300 -0.050 0.000 1.187 14 P CA 0.697 63.766 63.100 -0.052 0.000 0.766 14 P CB 0.616 32.283 31.700 -0.055 0.000 0.820 15 S N -0.551 115.120 115.700 -0.048 0.000 2.154 15 S HA -0.176 4.290 4.470 -0.008 0.000 0.247 15 S C 0.211 174.781 174.600 -0.050 0.000 1.170 15 S CA 0.791 58.963 58.200 -0.046 0.000 1.419 15 S CB -2.189 60.986 63.200 -0.041 0.000 1.768 15 S HN 0.590 nan 8.310 nan 0.000 0.587 16 E N 1.345 121.512 120.200 -0.056 0.000 2.385 16 E HA 0.535 4.880 4.350 -0.008 0.000 0.254 16 E C -0.253 176.302 176.600 -0.076 0.000 1.228 16 E CA -0.136 56.227 56.400 -0.062 0.000 0.956 16 E CB 0.385 30.048 29.700 -0.062 0.000 1.116 16 E HN 0.359 nan 8.360 nan 0.000 0.507 17 T N 1.312 115.815 114.554 -0.085 0.000 2.829 17 T HA 0.314 4.660 4.350 -0.008 0.000 0.282 17 T C -0.620 173.999 174.700 -0.135 0.000 0.990 17 T CA -0.636 61.401 62.100 -0.106 0.000 1.028 17 T CB 0.610 69.419 68.868 -0.098 0.000 0.951 17 T HN 0.168 nan 8.240 nan 0.000 0.460 18 L N 3.259 124.375 121.223 -0.178 0.000 2.276 18 L HA 0.613 4.949 4.340 -0.008 0.000 0.286 18 L C -0.360 176.347 176.870 -0.271 0.000 1.061 18 L CA 0.257 54.952 54.840 -0.241 0.000 0.807 18 L CB 1.063 42.927 42.059 -0.326 0.000 1.177 18 L HN 0.513 nan 8.230 nan 0.000 0.429 19 S N 6.200 121.748 115.700 -0.254 0.000 2.552 19 S HA 0.728 5.193 4.470 -0.008 0.000 0.314 19 S C -0.628 173.797 174.600 -0.291 0.000 1.099 19 S CA -0.531 57.520 58.200 -0.248 0.000 1.070 19 S CB 0.896 63.999 63.200 -0.162 0.000 0.998 19 S HN 0.565 nan 8.310 nan 0.000 0.474 20 L N 2.262 123.249 121.223 -0.393 0.000 2.341 20 L HA 0.733 5.068 4.340 -0.008 0.000 0.267 20 L C -0.277 176.453 176.870 -0.233 0.000 1.009 20 L CA -0.653 53.939 54.840 -0.414 0.000 0.819 20 L CB 2.467 44.020 42.059 -0.843 0.000 1.323 20 L HN 0.483 nan 8.230 nan 0.000 0.425 21 T N 0.096 114.639 114.554 -0.018 0.000 2.912 21 T HA 0.312 4.658 4.350 -0.008 0.000 0.299 21 T C -1.407 173.370 174.700 0.129 0.000 1.052 21 T CA -0.382 61.763 62.100 0.076 0.000 0.996 21 T CB 1.956 70.819 68.868 -0.008 0.000 1.070 21 T HN 0.627 nan 8.240 nan 0.000 0.465 22 c N 3.054 121.578 118.600 -0.127 0.000 2.345 22 c HA 0.748 5.313 4.570 -0.008 0.000 0.323 22 c C 0.112 173.988 174.090 -0.356 0.000 1.276 22 c CA -0.144 55.937 56.329 -0.413 0.000 1.543 22 c CB -0.177 41.575 42.510 -1.262 0.000 2.211 22 c HN 0.935 nan 8.230 nan 0.000 0.493 23 T N 5.400 119.840 114.554 -0.190 0.000 2.767 23 T HA 0.476 4.821 4.350 -0.008 0.000 0.284 23 T C -0.373 174.260 174.700 -0.110 0.000 0.973 23 T CA -0.240 61.783 62.100 -0.128 0.000 0.996 23 T CB 1.121 69.952 68.868 -0.063 0.000 0.927 23 T HN 0.570 nan 8.240 nan 0.000 0.456 24 V N 4.316 124.156 119.914 -0.124 0.000 2.370 24 V HA 0.606 4.722 4.120 -0.008 0.000 0.283 24 V C 0.262 176.333 176.094 -0.038 0.000 1.023 24 V CA -0.727 61.519 62.300 -0.091 0.000 0.857 24 V CB 1.278 32.966 31.823 -0.225 0.000 0.985 24 V HN 1.058 nan 8.190 nan 0.000 0.443 25 S N 2.433 118.135 115.700 0.003 0.000 2.600 25 S HA 0.830 5.296 4.470 -0.008 0.000 0.300 25 S C 0.768 175.388 174.600 0.034 0.000 1.087 25 S CA -0.049 58.160 58.200 0.015 0.000 0.965 25 S CB 1.840 65.049 63.200 0.015 0.000 1.089 25 S HN 2.013 nan 8.310 nan 0.000 0.496 26 G N -0.321 108.498 108.800 0.033 0.000 2.184 26 G HA2 0.258 4.214 3.960 -0.008 0.000 0.264 26 G HA3 0.258 4.214 3.960 -0.008 0.000 0.264 26 G C 0.549 175.480 174.900 0.052 0.000 0.975 26 G CA 0.101 45.225 45.100 0.040 0.000 0.642 26 G HN 1.933 nan 8.290 nan 0.000 0.536 27 G N -1.764 107.070 108.800 0.058 0.000 2.451 27 G HA2 0.659 4.614 3.960 -0.008 0.000 0.292 27 G HA3 0.659 4.614 3.960 -0.008 0.000 0.292 27 G C -0.715 174.237 174.900 0.086 0.000 1.427 27 G CA 0.704 45.854 45.100 0.082 0.000 0.792 27 G HN 1.284 nan 8.290 nan 0.000 0.498 28 S N -1.085 114.685 115.700 0.117 0.000 2.654 28 S HA 0.498 4.964 4.470 -0.008 0.000 0.283 28 S C 1.341 176.064 174.600 0.205 0.000 1.180 28 S CA -0.861 57.403 58.200 0.107 0.000 1.021 28 S CB 0.754 63.997 63.200 0.073 0.000 1.018 28 S HN 0.412 nan 8.310 nan 0.000 0.532 29 I N 2.234 122.873 120.570 0.114 0.000 2.761 29 I HA 0.005 4.171 4.170 -0.008 0.000 0.261 29 I C 1.516 177.879 176.117 0.411 0.000 1.198 29 I CA 0.637 62.038 61.300 0.169 0.000 1.482 29 I CB -1.295 36.620 38.000 -0.140 0.000 1.100 29 I HN 0.600 nan 8.210 nan 0.000 0.445 30 S N 0.775 116.538 115.700 0.105 0.000 2.558 30 S HA 0.209 4.675 4.470 -0.008 0.000 0.293 30 S C 1.386 175.710 174.600 -0.459 0.000 1.292 30 S CA 0.873 58.846 58.200 -0.378 0.000 1.063 30 S CB 0.199 63.186 63.200 -0.355 0.000 0.831 30 S HN 0.740 nan 8.310 nan 0.000 0.499 31 G N 3.102 111.209 108.800 -1.155 0.000 2.179 31 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.260 31 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.260 31 G C -0.047 174.563 174.900 -0.484 0.000 0.977 31 G CA 0.400 45.080 45.100 -0.700 0.000 0.641 31 G HN 0.650 nan 8.290 nan 0.000 0.533 32 F N -0.892 119.120 119.950 0.103 0.000 2.620 32 F HA 0.746 5.271 4.527 -0.003 0.000 0.320 32 F C 0.406 176.218 175.800 0.020 0.000 1.069 32 F CA -1.153 56.865 58.000 0.029 0.000 0.953 32 F CB 1.388 40.166 39.000 -0.370 0.000 1.322 32 F HN 0.010 nan 8.300 nan 0.000 0.479 33 H N -0.683 118.412 119.070 0.042 0.000 2.463 33 H HA 0.418 4.969 4.556 -0.008 0.000 0.332 33 H C -1.479 173.567 175.328 -0.471 0.000 1.127 33 H CA -0.537 55.495 56.048 -0.027 0.000 1.238 33 H CB 1.001 30.608 29.762 -0.257 0.000 1.478 33 H HN 0.421 nan 8.280 nan 0.000 0.499 34 W N 1.024 122.310 121.300 -0.024 0.000 2.844 34 W HA 0.650 5.303 4.660 -0.011 0.000 0.340 34 W C -0.481 175.891 176.519 -0.245 0.000 1.093 34 W CA -0.446 56.668 57.345 -0.385 0.000 1.212 34 W CB 1.747 30.448 29.460 -1.264 0.000 1.422 34 W HN 0.408 nan 8.180 nan 0.000 0.515 35 S N 0.150 115.866 115.700 0.026 0.000 2.661 35 S HA 0.600 5.066 4.470 -0.008 0.000 0.285 35 S C -1.926 172.648 174.600 -0.042 0.000 1.138 35 S CA -0.817 57.459 58.200 0.128 0.000 0.855 35 S CB 1.370 64.753 63.200 0.306 0.000 1.136 35 S HN 0.399 nan 8.310 nan 0.000 0.484 36 W N 1.437 122.837 121.300 0.166 0.000 2.632 36 W HA 0.700 5.355 4.660 -0.007 0.000 0.328 36 W C -0.901 175.605 176.519 -0.021 0.000 1.044 36 W CA -0.447 56.980 57.345 0.138 0.000 1.225 36 W CB 1.039 30.606 29.460 0.178 0.000 1.396 36 W HN 0.244 nan 8.180 nan 0.000 0.499 37 I N 3.899 124.602 120.570 0.223 0.000 2.582 37 I HA 0.484 4.649 4.170 -0.008 0.000 0.292 37 I C -0.172 176.067 176.117 0.204 0.000 1.066 37 I CA -1.339 60.028 61.300 0.112 0.000 1.053 37 I CB 1.924 39.888 38.000 -0.059 0.000 1.241 37 I HN 0.581 nan 8.210 nan 0.000 0.421 38 R N 3.954 124.470 120.500 0.026 0.000 2.892 38 R HA 0.805 5.140 4.340 -0.008 0.000 0.265 38 R C -1.053 175.211 176.300 -0.060 0.000 1.025 38 R CA -0.925 55.037 56.100 -0.229 0.000 0.982 38 R CB 2.453 32.231 30.300 -0.869 0.000 1.185 38 R HN 0.611 nan 8.270 nan 0.000 0.484 39 Q N 1.886 121.632 119.800 -0.090 0.000 2.483 39 Q HA 0.333 4.668 4.340 -0.008 0.000 0.245 39 Q C -2.585 173.403 176.000 -0.019 0.000 0.902 39 Q CA -2.111 53.704 55.803 0.020 0.000 0.767 39 Q CB 2.484 31.324 28.738 0.171 0.000 1.341 39 Q HN 0.497 nan 8.270 nan 0.000 0.453 40 P HA 0.117 nan 4.420 nan 0.000 0.269 40 P C -2.559 174.756 177.300 0.025 0.000 1.209 40 P CA -1.031 62.067 63.100 -0.003 0.000 0.776 40 P CB 0.082 31.783 31.700 0.001 0.000 0.876 41 P HA -0.111 nan 4.420 nan 0.000 0.260 41 P C 1.008 178.335 177.300 0.046 0.000 1.172 41 P CA 1.300 64.429 63.100 0.048 0.000 0.760 41 P CB -0.280 31.454 31.700 0.057 0.000 0.773 42 G N 1.940 110.769 108.800 0.048 0.000 2.189 42 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.267 42 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.267 42 G C 0.277 175.200 174.900 0.039 0.000 0.975 42 G CA 0.362 45.489 45.100 0.045 0.000 0.644 42 G HN 0.582 nan 8.290 nan 0.000 0.537 43 K N 0.159 120.582 120.400 0.038 0.000 2.380 43 K HA 0.719 5.034 4.320 -0.008 0.000 0.243 43 K C 0.974 177.598 176.600 0.040 0.000 1.071 43 K CA -0.069 56.239 56.287 0.035 0.000 0.942 43 K CB 0.258 32.775 32.500 0.029 0.000 1.324 43 K HN 0.340 nan 8.250 nan 0.000 0.517 44 G N 0.067 108.891 108.800 0.040 0.000 2.557 44 G HA2 0.483 4.439 3.960 -0.008 0.000 0.292 44 G HA3 0.483 4.439 3.960 -0.008 0.000 0.292 44 G C -0.368 174.570 174.900 0.063 0.000 1.237 44 G CA -0.726 44.403 45.100 0.049 0.000 0.978 44 G HN 0.267 nan 8.290 nan 0.000 0.498 45 L N -0.210 121.061 121.223 0.080 0.000 2.371 45 L HA 0.457 4.793 4.340 -0.008 0.000 0.272 45 L C 0.353 177.292 176.870 0.115 0.000 1.124 45 L CA -0.216 54.692 54.840 0.113 0.000 0.816 45 L CB 1.273 43.418 42.059 0.143 0.000 1.129 45 L HN 0.569 nan 8.230 nan 0.000 0.448 46 E N 2.098 122.366 120.200 0.113 0.000 2.260 46 E HA 0.183 4.529 4.350 -0.008 0.000 0.266 46 E C -1.622 175.074 176.600 0.161 0.000 0.887 46 E CA -0.781 55.694 56.400 0.126 0.000 0.777 46 E CB 1.579 31.322 29.700 0.072 0.000 1.205 46 E HN 0.459 nan 8.360 nan 0.000 0.414 47 Y N 5.281 125.629 120.300 0.079 0.000 2.359 47 Y HA 0.230 4.775 4.550 -0.010 0.000 0.330 47 Y C 0.208 176.182 175.900 0.123 0.000 1.143 47 Y CA 0.238 58.394 58.100 0.093 0.000 1.318 47 Y CB 0.672 39.231 38.460 0.166 0.000 1.234 47 Y HN 0.630 nan 8.280 nan 0.000 0.522 48 I N 3.955 124.283 120.570 -0.403 0.000 3.039 48 I HA 0.346 4.511 4.170 -0.008 0.000 0.270 48 I C 1.097 176.893 176.117 -0.535 0.000 1.150 48 I CA 0.702 61.822 61.300 -0.300 0.000 1.448 48 I CB 0.244 38.234 38.000 -0.016 0.000 1.197 48 I HN 0.850 nan 8.210 nan 0.000 0.450 49 G N -0.070 108.186 108.800 -0.907 0.000 2.320 49 G HA2 0.318 4.273 3.960 -0.008 0.000 0.297 49 G HA3 0.318 4.273 3.960 -0.008 0.000 0.297 49 G C -2.075 172.864 174.900 0.064 0.000 1.344 49 G CA -0.516 44.316 45.100 -0.446 0.000 0.851 49 G HN 0.039 nan 8.290 nan 0.000 0.567 50 Y N -1.120 119.336 120.300 0.262 0.000 2.581 50 Y HA 0.891 5.437 4.550 -0.008 0.000 0.345 50 Y C -1.016 175.039 175.900 0.259 0.000 1.036 50 Y CA -2.333 55.940 58.100 0.289 0.000 1.042 50 Y CB 1.875 40.523 38.460 0.314 0.000 1.289 50 Y HN 0.858 nan 8.280 nan 0.000 0.471 51 I N 3.099 124.036 120.570 0.611 0.000 2.571 51 I HA 0.375 4.540 4.170 -0.008 0.000 0.289 51 I C -1.822 174.579 176.117 0.473 0.000 1.115 51 I CA -0.953 60.634 61.300 0.478 0.000 1.045 51 I CB 1.375 39.571 38.000 0.325 0.000 1.238 51 I HN 0.800 nan 8.210 nan 0.000 0.424 52 Y N 7.451 127.883 120.300 0.220 0.000 2.326 52 Y HA 0.109 4.654 4.550 -0.009 0.000 0.333 52 Y C 0.753 176.679 175.900 0.044 0.000 1.240 52 Y CA -0.521 57.526 58.100 -0.087 0.000 1.365 52 Y CB 0.731 39.037 38.460 -0.256 0.000 1.289 52 Y HN 0.644 nan 8.280 nan 0.000 0.548 53 Y N 0.935 121.102 120.300 -0.222 0.000 2.241 53 Y HA -0.202 4.343 4.550 -0.008 0.000 0.286 53 Y C 1.934 177.712 175.900 -0.203 0.000 1.166 53 Y CA 1.618 59.623 58.100 -0.159 0.000 1.203 53 Y CB -1.024 37.337 38.460 -0.164 0.000 0.977 53 Y HN 0.444 nan 8.280 nan 0.000 0.529 54 S N -0.785 114.115 115.700 -1.334 0.000 2.522 54 S HA 0.302 4.768 4.470 -0.008 0.000 0.227 54 S C 1.767 176.194 174.600 -0.288 0.000 0.986 54 S CA 0.524 58.196 58.200 -0.880 0.000 0.929 54 S CB -0.310 62.350 63.200 -0.900 0.000 0.769 54 S HN 1.131 nan 8.310 nan 0.000 0.529 55 G N 0.195 108.918 108.800 -0.128 0.000 2.284 55 G HA2 -0.189 3.767 3.960 -0.008 0.000 0.201 55 G HA3 -0.189 3.767 3.960 -0.008 0.000 0.201 55 G C 0.144 175.091 174.900 0.080 0.000 0.998 55 G CA -0.116 44.990 45.100 0.011 0.000 0.651 55 G HN 0.575 nan 8.290 nan 0.000 0.489 56 S N 1.616 117.390 115.700 0.123 0.000 2.560 56 S HA 0.530 4.995 4.470 -0.008 0.000 0.284 56 S C 0.641 175.332 174.600 0.152 0.000 1.327 56 S CA 0.900 59.183 58.200 0.138 0.000 1.055 56 S CB 1.153 64.471 63.200 0.197 0.000 0.868 56 S HN 1.282 nan 8.310 nan 0.000 0.506 57 T N -0.850 113.688 114.554 -0.027 0.000 2.907 57 T HA 0.779 5.124 4.350 -0.008 0.000 0.290 57 T C -0.617 173.735 174.700 -0.580 0.000 1.066 57 T CA -0.908 61.045 62.100 -0.246 0.000 1.012 57 T CB 1.855 70.495 68.868 -0.380 0.000 1.184 57 T HN 0.430 nan 8.240 nan 0.000 0.522 58 S N 0.371 115.534 115.700 -0.894 0.000 2.626 58 S HA 0.538 5.003 4.470 -0.008 0.000 0.275 58 S C -1.923 172.361 174.600 -0.527 0.000 1.175 58 S CA -0.808 56.894 58.200 -0.830 0.000 0.982 58 S CB 0.407 62.915 63.200 -1.154 0.000 1.093 58 S HN 0.687 nan 8.310 nan 0.000 0.472 59 Y N 2.543 122.767 120.300 -0.128 0.000 2.446 59 Y HA 0.462 5.007 4.550 -0.008 0.000 0.338 59 Y C 0.765 176.668 175.900 0.005 0.000 1.055 59 Y CA -1.331 56.724 58.100 -0.075 0.000 1.101 59 Y CB 0.963 39.392 38.460 -0.052 0.000 1.221 59 Y HN 0.601 nan 8.280 nan 0.000 0.460 60 N N 3.627 122.438 118.700 0.185 0.000 2.411 60 N HA -0.005 4.730 4.740 -0.008 0.000 0.265 60 N C -1.994 173.601 175.510 0.143 0.000 1.266 60 N CA -1.154 52.020 53.050 0.206 0.000 0.889 60 N CB 1.150 39.733 38.487 0.159 0.000 1.069 60 N HN 0.383 nan 8.380 nan 0.000 0.476 61 P HA -0.196 nan 4.420 nan 0.000 0.217 61 P C 1.250 178.590 177.300 0.067 0.000 1.151 61 P CA 1.721 64.873 63.100 0.086 0.000 0.849 61 P CB 0.091 31.833 31.700 0.070 0.000 0.787 62 S N -1.665 114.075 115.700 0.068 0.000 2.423 62 S HA -0.054 4.411 4.470 -0.008 0.000 0.231 62 S C 1.683 176.303 174.600 0.032 0.000 1.014 62 S CA 0.964 59.193 58.200 0.048 0.000 0.965 62 S CB -1.160 62.071 63.200 0.052 0.000 0.785 62 S HN 0.127 nan 8.310 nan 0.000 0.495 63 L N -0.005 121.236 121.223 0.031 0.000 2.664 63 L HA 0.348 4.683 4.340 -0.008 0.000 0.233 63 L C 1.030 177.885 176.870 -0.025 0.000 1.113 63 L CA -0.228 54.610 54.840 -0.004 0.000 0.896 63 L CB -0.006 42.041 42.059 -0.019 0.000 1.163 63 L HN 0.166 nan 8.230 nan 0.000 0.497 64 K N 0.726 121.140 120.400 0.023 0.000 2.469 64 K HA -0.028 4.288 4.320 -0.008 0.000 0.274 64 K C 1.210 177.815 176.600 0.009 0.000 0.983 64 K CA 1.060 57.374 56.287 0.045 0.000 0.974 64 K CB 0.460 33.025 32.500 0.109 0.000 0.913 64 K HN 0.196 nan 8.250 nan 0.000 0.493 65 S N 1.711 117.410 115.700 -0.001 0.000 2.044 65 S HA -0.165 4.300 4.470 -0.008 0.000 0.248 65 S C 0.692 175.267 174.600 -0.043 0.000 1.146 65 S CA 0.896 59.090 58.200 -0.010 0.000 1.370 65 S CB -1.102 62.098 63.200 -0.000 0.000 1.698 65 S HN 0.878 nan 8.310 nan 0.000 0.578 66 R N -0.006 120.449 120.500 -0.074 0.000 2.469 66 R HA 0.484 4.820 4.340 -0.008 0.000 0.250 66 R C -0.209 175.997 176.300 -0.157 0.000 0.909 66 R CA 0.656 56.700 56.100 -0.093 0.000 1.050 66 R CB 1.386 31.642 30.300 -0.073 0.000 1.256 66 R HN 0.381 nan 8.270 nan 0.000 0.550 67 V N 1.521 121.292 119.914 -0.237 0.000 2.630 67 V HA 0.413 4.528 4.120 -0.008 0.000 0.305 67 V C -0.225 175.495 176.094 -0.622 0.000 1.046 67 V CA -0.497 61.549 62.300 -0.422 0.000 0.934 67 V CB 1.854 33.363 31.823 -0.524 0.000 1.003 67 V HN 0.302 nan 8.190 nan 0.000 0.451 68 S N 4.528 119.902 115.700 -0.542 0.000 2.543 68 S HA 0.786 5.252 4.470 -0.008 0.000 0.273 68 S C -1.227 173.285 174.600 -0.146 0.000 1.152 68 S CA -0.859 57.130 58.200 -0.351 0.000 0.910 68 S CB 1.488 64.621 63.200 -0.112 0.000 1.105 68 S HN 0.519 nan 8.310 nan 0.000 0.465 69 M N 2.596 122.279 119.600 0.140 0.000 2.591 69 M HA 0.736 5.212 4.480 -0.008 0.000 0.306 69 M C -0.558 175.911 176.300 0.281 0.000 1.190 69 M CA -0.442 55.022 55.300 0.273 0.000 0.889 69 M CB 2.680 35.569 32.600 0.482 0.000 1.728 69 M HN 1.012 nan 8.290 nan 0.000 0.458 70 S N 0.598 116.463 115.700 0.275 0.000 2.618 70 S HA 0.855 5.320 4.470 -0.008 0.000 0.277 70 S C -1.537 173.215 174.600 0.254 0.000 1.138 70 S CA -0.884 57.445 58.200 0.215 0.000 0.844 70 S CB 2.149 65.432 63.200 0.139 0.000 1.127 70 S HN 0.632 nan 8.310 nan 0.000 0.474 71 V N 0.780 120.804 119.914 0.184 0.000 2.789 71 V HA 0.696 4.811 4.120 -0.008 0.000 0.311 71 V C -1.860 174.298 176.094 0.106 0.000 1.073 71 V CA -0.498 61.906 62.300 0.173 0.000 0.921 71 V CB 2.014 33.918 31.823 0.135 0.000 1.009 71 V HN 1.085 nan 8.190 nan 0.000 0.426 72 D N 3.443 123.896 120.400 0.089 0.000 2.404 72 D HA 0.264 4.899 4.640 -0.008 0.000 0.267 72 D C 1.189 177.510 176.300 0.036 0.000 1.194 72 D CA 0.378 54.410 54.000 0.053 0.000 0.910 72 D CB 1.603 42.428 40.800 0.042 0.000 1.090 72 D HN 0.743 nan 8.370 nan 0.000 0.511 73 T N -0.494 114.085 114.554 0.041 0.000 2.833 73 T HA -0.207 4.139 4.350 -0.008 0.000 0.269 73 T C 1.892 176.606 174.700 0.025 0.000 1.054 73 T CA 1.511 63.635 62.100 0.039 0.000 1.135 73 T CB -0.253 68.656 68.868 0.068 0.000 0.869 73 T HN 0.262 nan 8.240 nan 0.000 0.466 74 S N 2.030 117.744 115.700 0.023 0.000 2.399 74 S HA -0.063 4.402 4.470 -0.008 0.000 0.231 74 S C 2.016 176.621 174.600 0.008 0.000 1.022 74 S CA 0.426 58.636 58.200 0.016 0.000 0.983 74 S CB -0.425 62.784 63.200 0.016 0.000 0.803 74 S HN 0.626 nan 8.310 nan 0.000 0.480 75 R N 0.575 121.078 120.500 0.005 0.000 2.432 75 R HA 0.311 4.646 4.340 -0.008 0.000 0.260 75 R C -0.091 176.198 176.300 -0.018 0.000 0.935 75 R CA 0.155 56.252 56.100 -0.005 0.000 1.080 75 R CB -0.213 30.084 30.300 -0.004 0.000 1.155 75 R HN 0.398 nan 8.270 nan 0.000 0.531 76 N N 2.189 120.877 118.700 -0.020 0.000 2.725 76 N HA -0.203 4.533 4.740 -0.008 0.000 0.251 76 N C -1.283 174.176 175.510 -0.086 0.000 1.031 76 N CA 0.956 53.975 53.050 -0.052 0.000 0.720 76 N CB -0.476 37.984 38.487 -0.045 0.000 0.930 76 N HN 0.395 nan 8.380 nan 0.000 0.543 77 Q N -0.428 119.342 119.800 -0.050 0.000 2.495 77 Q HA 0.713 5.049 4.340 -0.008 0.000 0.287 77 Q C -0.825 175.220 176.000 0.075 0.000 1.078 77 Q CA -0.956 54.813 55.803 -0.056 0.000 0.793 77 Q CB 1.763 30.471 28.738 -0.051 0.000 1.459 77 Q HN 0.286 nan 8.270 nan 0.000 0.422 78 F N -2.158 117.763 119.950 -0.047 0.000 2.613 78 F HA 0.855 5.376 4.527 -0.010 0.000 0.310 78 F C -0.935 175.029 175.800 0.275 0.000 1.085 78 F CA -0.687 57.355 58.000 0.070 0.000 0.945 78 F CB 1.660 40.671 39.000 0.018 0.000 1.298 78 F HN 0.352 nan 8.300 nan 0.000 0.455 79 S N 1.681 117.658 115.700 0.461 0.000 2.709 79 S HA 0.843 5.309 4.470 -0.008 0.000 0.302 79 S C -1.840 172.928 174.600 0.281 0.000 1.127 79 S CA -0.748 57.650 58.200 0.329 0.000 0.905 79 S CB 2.088 65.349 63.200 0.100 0.000 1.151 79 S HN 0.862 nan 8.310 nan 0.000 0.510 80 L N 1.498 122.573 121.223 -0.247 0.000 2.422 80 L HA 0.720 5.055 4.340 -0.008 0.000 0.264 80 L C -1.596 175.040 176.870 -0.392 0.000 0.984 80 L CA -0.121 54.414 54.840 -0.507 0.000 0.819 80 L CB 1.820 43.083 42.059 -1.327 0.000 1.330 80 L HN 0.511 nan 8.230 nan 0.000 0.410 81 E N 4.085 124.108 120.200 -0.295 0.000 2.293 81 E HA 0.823 5.168 4.350 -0.008 0.000 0.270 81 E C -1.322 175.131 176.600 -0.245 0.000 0.879 81 E CA -0.419 55.836 56.400 -0.240 0.000 0.756 81 E CB 2.536 32.141 29.700 -0.158 0.000 1.208 81 E HN 0.676 nan 8.360 nan 0.000 0.428 82 V N -1.581 118.298 119.914 -0.057 0.000 3.265 82 V HA 0.788 4.904 4.120 -0.008 0.000 0.275 82 V C -0.779 175.292 176.094 -0.038 0.000 1.684 82 V CA -0.682 61.590 62.300 -0.047 0.000 1.032 82 V CB 1.460 33.247 31.823 -0.059 0.000 1.250 82 V HN 0.848 nan 8.190 nan 0.000 0.468 83 T N -1.304 113.234 114.554 -0.027 0.000 2.778 83 T HA 0.845 5.190 4.350 -0.008 0.000 0.293 83 T C 1.102 175.790 174.700 -0.020 0.000 1.144 83 T CA 0.034 62.117 62.100 -0.028 0.000 1.010 83 T CB 1.489 70.341 68.868 -0.026 0.000 1.325 83 T HN 2.290 nan 8.240 nan 0.000 0.515 84 A N 0.370 123.173 122.820 -0.029 0.000 2.032 84 A HA 0.181 4.496 4.320 -0.008 0.000 0.221 84 A C 2.492 180.071 177.584 -0.008 0.000 1.165 84 A CA 2.231 54.252 52.037 -0.026 0.000 0.645 84 A CB -1.555 17.416 19.000 -0.048 0.000 0.807 84 A HN 1.439 nan 8.150 nan 0.000 0.453 85 A N -0.327 122.489 122.820 -0.006 0.000 2.070 85 A HA -0.140 4.176 4.320 -0.008 0.000 0.220 85 A C 1.477 179.076 177.584 0.024 0.000 1.159 85 A CA 1.576 53.615 52.037 0.004 0.000 0.656 85 A CB -0.353 18.648 19.000 0.000 0.000 0.800 85 A HN 0.496 nan 8.150 nan 0.000 0.453 86 D N -0.262 120.161 120.400 0.040 0.000 2.340 86 D HA 0.020 4.655 4.640 -0.008 0.000 0.220 86 D C -0.016 176.378 176.300 0.156 0.000 1.039 86 D CA 0.419 54.478 54.000 0.099 0.000 0.866 86 D CB -0.135 40.715 40.800 0.083 0.000 0.913 86 D HN 0.203 nan 8.370 nan 0.000 0.523 87 T N 1.489 116.098 114.554 0.092 0.000 2.817 87 T HA 0.440 4.785 4.350 -0.008 0.000 0.295 87 T C 0.217 174.977 174.700 0.100 0.000 0.958 87 T CA 0.023 62.186 62.100 0.105 0.000 1.157 87 T CB 0.937 69.840 68.868 0.057 0.000 0.898 87 T HN 0.160 nan 8.240 nan 0.000 0.536 88 A N 3.109 126.021 122.820 0.153 0.000 2.490 88 A HA 0.568 4.884 4.320 -0.008 0.000 0.292 88 A C -1.166 176.450 177.584 0.053 0.000 1.047 88 A CA -0.788 51.262 52.037 0.022 0.000 0.632 88 A CB 0.687 19.579 19.000 -0.179 0.000 1.323 88 A HN 0.548 nan 8.150 nan 0.000 0.448 89 V N 1.297 121.169 119.914 -0.070 0.000 2.461 89 V HA 0.400 4.515 4.120 -0.008 0.000 0.275 89 V C -1.066 174.867 176.094 -0.267 0.000 1.047 89 V CA 0.136 62.358 62.300 -0.130 0.000 0.955 89 V CB 0.411 32.092 31.823 -0.237 0.000 0.988 89 V HN 0.627 nan 8.190 nan 0.000 0.471 90 Y N 4.759 124.946 120.300 -0.189 0.000 2.328 90 Y HA 0.574 5.120 4.550 -0.008 0.000 0.337 90 Y C -0.268 175.628 175.900 -0.008 0.000 1.008 90 Y CA -0.634 57.458 58.100 -0.014 0.000 1.129 90 Y CB 1.108 39.600 38.460 0.054 0.000 1.185 90 Y HN 0.522 nan 8.280 nan 0.000 0.476 91 Y N 1.808 122.345 120.300 0.395 0.000 2.409 91 Y HA 0.551 5.095 4.550 -0.009 0.000 0.339 91 Y C 0.158 176.145 175.900 0.145 0.000 1.033 91 Y CA -1.398 56.887 58.100 0.308 0.000 1.094 91 Y CB 1.277 39.960 38.460 0.373 0.000 1.210 91 Y HN 0.681 nan 8.280 nan 0.000 0.456 92 c N 0.741 119.371 118.600 0.049 0.000 2.397 92 c HA 1.039 5.604 4.570 -0.008 0.000 0.343 92 c C -0.006 174.006 174.090 -0.129 0.000 1.188 92 c CA -0.770 55.317 56.329 -0.403 0.000 1.992 92 c CB 0.373 42.306 42.510 -0.963 0.000 2.358 92 c HN 1.047 nan 8.230 nan 0.000 0.518 93 A N 1.938 124.691 122.820 -0.112 0.000 2.609 93 A HA 0.856 5.171 4.320 -0.008 0.000 0.291 93 A C -1.039 176.523 177.584 -0.037 0.000 1.096 93 A CA -0.748 51.158 52.037 -0.218 0.000 0.684 93 A CB 1.207 19.665 19.000 -0.904 0.000 1.282 93 A HN 1.036 nan 8.150 nan 0.000 0.412 94 R N 0.571 120.959 120.500 -0.187 0.000 2.407 94 R HA 0.516 4.851 4.340 -0.008 0.000 0.303 94 R C -1.295 174.827 176.300 -0.296 0.000 0.981 94 R CA -0.477 55.286 56.100 -0.561 0.000 0.905 94 R CB 0.783 30.595 30.300 -0.813 0.000 1.099 94 R HN 0.791 nan 8.270 nan 0.000 0.459 95 D N 3.219 123.424 120.400 -0.326 0.000 2.385 95 D HA 0.402 5.037 4.640 -0.008 0.000 0.254 95 D C -0.532 175.679 176.300 -0.149 0.000 1.053 95 D CA -0.050 53.766 54.000 -0.307 0.000 0.992 95 D CB 1.064 41.668 40.800 -0.327 0.000 1.145 95 D HN 0.382 nan 8.370 nan 0.000 0.523 96 F N -2.726 117.040 119.950 -0.307 0.000 2.713 96 F HA 0.778 5.298 4.527 -0.012 0.000 0.311 96 F C 0.016 175.638 175.800 -0.296 0.000 1.141 96 F CA -0.700 57.174 58.000 -0.210 0.000 0.939 96 F CB 1.437 40.360 39.000 -0.128 0.000 1.325 96 F HN 0.565 nan 8.300 nan 0.000 0.453 97 G N 0.734 109.550 108.800 0.027 0.000 2.566 97 G HA2 0.435 4.391 3.960 -0.008 0.000 0.138 97 G HA3 0.435 4.391 3.960 -0.008 0.000 0.138 97 G C -1.947 172.913 174.900 -0.067 0.000 1.133 97 G CA -0.647 44.380 45.100 -0.122 0.000 1.037 97 G HN 0.830 nan 8.290 nan 0.000 0.491 98 E N -1.080 119.018 120.200 -0.169 0.000 2.392 98 E HA 0.568 4.913 4.350 -0.008 0.000 0.269 98 E C -1.610 174.890 176.600 -0.166 0.000 0.924 98 E CA -0.759 55.599 56.400 -0.071 0.000 0.784 98 E CB 2.674 32.342 29.700 -0.054 0.000 1.292 98 E HN 0.361 nan 8.360 nan 0.000 0.447 99 Y N 0.361 120.599 120.300 -0.103 0.000 2.669 99 Y HA 0.304 4.849 4.550 -0.008 0.000 0.302 99 Y C -0.986 174.872 175.900 -0.069 0.000 1.000 99 Y CA -0.410 57.630 58.100 -0.100 0.000 1.222 99 Y CB 0.232 38.639 38.460 -0.088 0.000 1.209 99 Y HN 0.314 nan 8.280 nan 0.000 0.571 100 F N 0.415 120.097 119.950 -0.447 0.000 2.460 100 F HA 0.286 4.807 4.527 -0.011 0.000 0.341 100 F C 0.820 176.805 175.800 0.308 0.000 1.130 100 F CA -1.392 56.485 58.000 -0.204 0.000 0.962 100 F CB 1.117 39.803 39.000 -0.523 0.000 1.171 100 F HN 0.093 nan 8.300 nan 0.000 0.436 101 D N 1.373 122.038 120.400 0.443 0.000 2.262 101 D HA 0.032 4.667 4.640 -0.008 0.000 0.212 101 D C 0.219 176.708 176.300 0.316 0.000 0.964 101 D CA 0.776 55.006 54.000 0.383 0.000 0.875 101 D CB 0.351 41.269 40.800 0.197 0.000 0.996 101 D HN 0.201 nan 8.370 nan 0.000 0.497 102 L N 0.353 121.674 121.223 0.165 0.000 2.329 102 L HA 0.425 4.760 4.340 -0.008 0.000 0.279 102 L C -1.191 175.764 176.870 0.141 0.000 1.014 102 L CA -0.604 54.347 54.840 0.186 0.000 0.814 102 L CB 1.709 43.812 42.059 0.073 0.000 1.257 102 L HN 0.004 nan 8.230 nan 0.000 0.424 103 W N 1.518 122.871 121.300 0.088 0.000 2.936 103 W HA 0.719 5.391 4.660 0.020 0.000 0.338 103 W C 0.488 177.076 176.519 0.114 0.000 1.121 103 W CA -0.781 56.612 57.345 0.081 0.000 1.209 103 W CB 1.653 31.107 29.460 -0.010 0.000 1.420 103 W HN 0.642 nan 8.180 nan 0.000 0.516 104 G N 0.353 109.385 108.800 0.387 0.000 2.588 104 G HA2 0.298 4.253 3.960 -0.008 0.000 0.281 104 G HA3 0.298 4.253 3.960 -0.008 0.000 0.281 104 G C 0.516 175.651 174.900 0.392 0.000 1.236 104 G CA -0.455 44.825 45.100 0.300 0.000 0.969 104 G HN 0.630 nan 8.290 nan 0.000 0.504 105 Q N -0.953 119.016 119.800 0.281 0.000 2.311 105 Q HA 0.320 4.655 4.340 -0.008 0.000 0.203 105 Q C 1.038 177.229 176.000 0.319 0.000 0.954 105 Q CA 0.526 56.492 55.803 0.272 0.000 0.885 105 Q CB -0.055 28.779 28.738 0.159 0.000 0.963 105 Q HN 1.413 nan 8.270 nan 0.000 0.471 106 G N 0.179 109.114 108.800 0.226 0.000 2.712 106 G HA2 -0.134 3.822 3.960 -0.008 0.000 0.686 106 G HA3 -0.134 3.822 3.960 -0.008 0.000 0.686 106 G C -0.958 173.914 174.900 -0.046 0.000 1.181 106 G CA -0.239 44.799 45.100 -0.103 0.000 0.762 106 G HN 0.213 nan 8.290 nan 0.000 0.641 107 T N 0.770 115.300 114.554 -0.040 0.000 2.841 107 T HA 0.547 4.892 4.350 -0.008 0.000 0.285 107 T C -0.170 174.547 174.700 0.028 0.000 0.991 107 T CA -0.473 61.637 62.100 0.016 0.000 0.966 107 T CB 1.074 69.969 68.868 0.045 0.000 0.962 107 T HN 1.561 nan 8.240 nan 0.000 0.438 108 L N 7.100 128.336 121.223 0.022 0.000 2.369 108 L HA 0.559 4.894 4.340 -0.008 0.000 0.279 108 L C -0.787 176.116 176.870 0.056 0.000 1.108 108 L CA 0.162 55.031 54.840 0.048 0.000 0.852 108 L CB 0.451 42.533 42.059 0.038 0.000 1.169 108 L HN 0.443 nan 8.230 nan 0.000 0.452 109 V N 4.934 124.909 119.914 0.102 0.000 2.347 109 V HA 0.390 4.505 4.120 -0.008 0.000 0.280 109 V C 0.281 176.414 176.094 0.065 0.000 1.021 109 V CA -0.450 61.873 62.300 0.038 0.000 0.847 109 V CB 1.318 33.105 31.823 -0.060 0.000 0.990 109 V HN 0.843 nan 8.190 nan 0.000 0.444 110 T N 4.957 119.534 114.554 0.038 0.000 2.749 110 T HA 0.440 4.786 4.350 -0.008 0.000 0.287 110 T C -0.173 174.543 174.700 0.026 0.000 0.970 110 T CA -0.264 61.867 62.100 0.052 0.000 0.980 110 T CB 1.310 70.222 68.868 0.073 0.000 0.924 110 T HN 0.328 nan 8.240 nan 0.000 0.456 111 V N 3.806 123.732 119.914 0.021 0.000 2.318 111 V HA 0.685 4.800 4.120 -0.008 0.000 0.271 111 V C 0.109 176.193 176.094 -0.018 0.000 1.030 111 V CA -0.324 61.971 62.300 -0.008 0.000 0.844 111 V CB 0.963 32.779 31.823 -0.012 0.000 1.015 111 V HN 0.910 nan 8.190 nan 0.000 0.460 112 S N 3.024 118.705 115.700 -0.031 0.000 2.535 112 S HA 0.508 4.974 4.470 -0.008 0.000 0.272 112 S C 0.252 174.788 174.600 -0.107 0.000 1.149 112 S CA 0.154 58.309 58.200 -0.074 0.000 0.888 112 S CB 2.149 65.329 63.200 -0.034 0.000 1.110 112 S HN 0.878 nan 8.310 nan 0.000 0.463 113 S N 2.189 117.789 115.700 -0.167 0.000 2.780 113 S HA 0.523 4.988 4.470 -0.008 0.000 0.248 113 S C 0.618 175.072 174.600 -0.244 0.000 1.036 113 S CA 0.234 58.340 58.200 -0.156 0.000 1.061 113 S CB 0.232 63.365 63.200 -0.112 0.000 1.037 113 S HN 1.236 nan 8.310 nan 0.000 0.584 114 A N 1.854 124.410 122.820 -0.440 0.000 2.540 114 A HA 0.588 4.903 4.320 -0.008 0.000 0.239 114 A C 0.460 177.695 177.584 -0.581 0.000 1.061 114 A CA 0.012 51.661 52.037 -0.647 0.000 0.758 114 A CB 0.072 18.357 19.000 -1.191 0.000 0.991 114 A HN 0.438 nan 8.150 nan 0.000 0.502 115 S N 0.533 116.074 115.700 -0.264 0.000 2.690 115 S HA 0.487 4.953 4.470 -0.008 0.000 0.291 115 S C 0.349 175.039 174.600 0.149 0.000 1.138 115 S CA -0.540 57.638 58.200 -0.036 0.000 1.013 115 S CB 1.195 64.393 63.200 -0.005 0.000 1.053 115 S HN 0.780 nan 8.310 nan 0.000 0.539 116 T N 2.985 117.697 114.554 0.262 0.000 2.905 116 T HA 0.140 4.485 4.350 -0.008 0.000 0.299 116 T C 0.009 174.867 174.700 0.264 0.000 1.024 116 T CA 0.580 62.885 62.100 0.343 0.000 1.151 116 T CB -0.240 68.763 68.868 0.224 0.000 0.987 116 T HN 0.475 nan 8.240 nan 0.000 0.535 117 K N 1.932 122.529 120.400 0.329 0.000 2.565 117 K HA 0.488 4.804 4.320 -0.008 0.000 0.251 117 K C 0.063 176.774 176.600 0.184 0.000 0.956 117 K CA -0.706 55.709 56.287 0.214 0.000 0.809 117 K CB 1.510 34.103 32.500 0.156 0.000 1.267 117 K HN 0.731 nan 8.250 nan 0.000 0.438 118 G N 3.678 112.561 108.800 0.139 0.000 2.569 118 G HA2 0.321 4.276 3.960 -0.008 0.000 0.249 118 G HA3 0.321 4.276 3.960 -0.008 0.000 0.249 118 G C -2.394 172.486 174.900 -0.033 0.000 1.216 118 G CA -0.880 44.249 45.100 0.047 0.000 0.845 118 G HN 0.451 nan 8.290 nan 0.000 0.568 119 P HA 0.281 nan 4.420 nan 0.000 0.279 119 P C -0.568 176.681 177.300 -0.085 0.000 1.252 119 P CA -0.451 62.630 63.100 -0.031 0.000 0.811 119 P CB 1.676 33.341 31.700 -0.058 0.000 1.035 120 S N 0.311 115.946 115.700 -0.108 0.000 2.462 120 S HA 0.373 4.838 4.470 -0.008 0.000 0.294 120 S C -0.053 174.254 174.600 -0.489 0.000 1.144 120 S CA -0.566 57.451 58.200 -0.305 0.000 1.088 120 S CB 0.611 63.642 63.200 -0.282 0.000 1.009 120 S HN 0.188 nan 8.310 nan 0.000 0.484 121 V N 4.646 124.221 119.914 -0.564 0.000 2.398 121 V HA 0.559 4.675 4.120 -0.008 0.000 0.286 121 V C -0.962 174.769 176.094 -0.606 0.000 1.026 121 V CA -0.542 61.492 62.300 -0.444 0.000 0.868 121 V CB 0.622 32.300 31.823 -0.242 0.000 0.982 121 V HN 0.722 nan 8.190 nan 0.000 0.443 122 F N 5.535 125.495 119.950 0.016 0.000 2.532 122 F HA 0.644 5.166 4.527 -0.008 0.000 0.321 122 F C -2.236 173.585 175.800 0.035 0.000 1.089 122 F CA -2.736 55.278 58.000 0.022 0.000 0.926 122 F CB 2.231 41.245 39.000 0.023 0.000 1.168 122 F HN 0.284 nan 8.300 nan 0.000 0.459 123 P HA 0.290 nan 4.420 nan 0.000 0.284 123 P C -0.993 176.399 177.300 0.154 0.000 1.253 123 P CA -0.228 62.974 63.100 0.170 0.000 0.800 123 P CB 1.560 33.345 31.700 0.141 0.000 0.961 124 L N 2.324 123.633 121.223 0.144 0.000 2.371 124 L HA 0.427 4.763 4.340 -0.008 0.000 0.262 124 L C 0.891 177.804 176.870 0.071 0.000 1.054 124 L CA -0.861 54.035 54.840 0.094 0.000 0.924 124 L CB 0.768 42.879 42.059 0.087 0.000 1.295 124 L HN 0.390 nan 8.230 nan 0.000 0.441 125 A N 5.064 127.919 122.820 0.057 0.000 2.483 125 A HA 0.436 4.752 4.320 -0.008 0.000 0.238 125 A C -2.056 175.534 177.584 0.010 0.000 1.070 125 A CA -0.736 51.326 52.037 0.041 0.000 0.770 125 A CB -0.360 18.665 19.000 0.040 0.000 1.008 125 A HN 0.419 nan 8.150 nan 0.000 0.497 126 P HA 0.163 nan 4.420 nan 0.000 0.276 126 P C 0.153 177.445 177.300 -0.014 0.000 1.230 126 P CA -0.093 62.990 63.100 -0.029 0.000 0.776 126 P CB 0.812 32.482 31.700 -0.050 0.000 0.888 127 S N 2.239 117.928 115.700 -0.018 0.000 2.550 127 S HA 0.014 4.480 4.470 -0.008 0.000 0.285 127 S C 0.590 175.187 174.600 -0.006 0.000 1.326 127 S CA -0.340 57.853 58.200 -0.011 0.000 1.037 127 S CB -0.737 62.455 63.200 -0.014 0.000 0.838 127 S HN 0.614 nan 8.310 nan 0.000 0.519 128 S N 1.607 117.306 115.700 -0.002 0.000 2.571 128 S HA 0.024 4.490 4.470 -0.008 0.000 0.298 128 S C 0.088 174.689 174.600 0.002 0.000 1.280 128 S CA -0.345 57.856 58.200 0.002 0.000 1.052 128 S CB -0.168 63.033 63.200 0.002 0.000 0.799 128 S HN 0.762 nan 8.310 nan 0.000 0.501 129 K N 1.910 122.314 120.400 0.005 0.000 3.192 129 K HA 0.091 4.407 4.320 -0.008 0.000 0.269 129 K C 0.115 176.718 176.600 0.005 0.000 1.270 129 K CA -0.021 56.269 56.287 0.006 0.000 1.249 129 K CB -0.387 32.120 32.500 0.011 0.000 1.528 129 K HN 0.735 nan 8.250 nan 0.000 0.360 130 S N 0.060 115.762 115.700 0.003 0.000 2.642 130 S HA 0.125 4.591 4.470 -0.008 0.000 0.309 130 S C 0.611 175.213 174.600 0.002 0.000 1.125 130 S CA -0.468 57.734 58.200 0.003 0.000 1.055 130 S CB 0.601 63.802 63.200 0.002 0.000 1.157 130 S HN 0.461 nan 8.310 nan 0.000 0.513 131 T N 0.348 114.903 114.554 0.003 0.000 8.834 131 T HA -0.248 4.097 4.350 -0.008 0.000 0.323 131 T C 0.588 175.289 174.700 0.002 0.000 2.005 131 T CA 1.502 63.603 62.100 0.003 0.000 3.227 131 T CB -2.450 66.419 68.868 0.002 0.000 1.982 131 T HN 1.446 nan 8.240 nan 0.000 0.952 132 S N 1.282 116.983 115.700 0.001 0.000 2.593 132 S HA 0.411 4.877 4.470 -0.008 0.000 0.300 132 S C 1.019 175.620 174.600 0.002 0.000 1.267 132 S CA 0.358 58.558 58.200 -0.000 0.000 1.065 132 S CB 1.129 64.328 63.200 -0.002 0.000 0.807 132 S HN 1.320 nan 8.310 nan 0.000 0.499 133 G N 1.384 110.184 108.800 0.001 0.000 5.284 133 G HA2 0.555 4.511 3.960 -0.008 0.000 0.236 133 G HA3 0.555 4.511 3.960 -0.008 0.000 0.236 133 G C 0.187 175.088 174.900 0.002 0.000 0.870 133 G CA 0.035 45.137 45.100 0.003 0.000 0.724 133 G HN 1.072 nan 8.290 nan 0.000 0.336 134 G N -0.307 108.492 108.800 -0.002 0.000 3.267 134 G HA2 0.517 4.473 3.960 -0.008 0.000 0.200 134 G HA3 0.517 4.473 3.960 -0.008 0.000 0.200 134 G C -0.274 174.622 174.900 -0.007 0.000 1.603 134 G CA 0.358 45.456 45.100 -0.003 0.000 0.753 134 G HN 0.349 nan 8.290 nan 0.000 0.755 135 T N 0.218 114.764 114.554 -0.012 0.000 2.795 135 T HA 0.642 4.988 4.350 -0.008 0.000 0.282 135 T C -0.366 174.316 174.700 -0.031 0.000 0.980 135 T CA 0.172 62.259 62.100 -0.021 0.000 1.012 135 T CB 0.799 69.656 68.868 -0.018 0.000 0.936 135 T HN 0.868 nan 8.240 nan 0.000 0.457 136 A N 3.134 125.923 122.820 -0.051 0.000 2.380 136 A HA 0.916 5.232 4.320 -0.008 0.000 0.315 136 A C -0.439 177.084 177.584 -0.102 0.000 1.101 136 A CA -0.771 51.226 52.037 -0.066 0.000 0.771 136 A CB 1.486 20.446 19.000 -0.065 0.000 1.287 136 A HN 1.149 nan 8.150 nan 0.000 0.436 137 A N 0.956 123.720 122.820 -0.092 0.000 2.330 137 A HA 0.795 5.110 4.320 -0.008 0.000 0.327 137 A C -0.679 176.830 177.584 -0.124 0.000 1.155 137 A CA -0.405 51.566 52.037 -0.110 0.000 0.803 137 A CB 0.475 19.436 19.000 -0.063 0.000 1.208 137 A HN 2.008 nan 8.150 nan 0.000 0.477 138 L N -0.284 120.832 121.223 -0.177 0.000 2.479 138 L HA 1.092 5.427 4.340 -0.008 0.000 0.255 138 L C 0.000 176.812 176.870 -0.098 0.000 1.026 138 L CA 0.036 54.795 54.840 -0.135 0.000 0.842 138 L CB 1.369 43.306 42.059 -0.204 0.000 1.444 138 L HN 1.361 nan 8.230 nan 0.000 0.409 139 G N -1.329 107.524 108.800 0.087 0.000 2.428 139 G HA2 0.552 4.508 3.960 -0.008 0.000 0.305 139 G HA3 0.552 4.508 3.960 -0.008 0.000 0.305 139 G C -1.988 173.166 174.900 0.423 0.000 1.260 139 G CA -0.204 45.085 45.100 0.314 0.000 0.853 139 G HN 0.833 nan 8.290 nan 0.000 0.480 140 c N -0.440 118.400 118.600 0.399 0.000 2.609 140 c HA 0.702 5.267 4.570 -0.008 0.000 0.313 140 c C -0.576 173.614 174.090 0.167 0.000 1.175 140 c CA -0.570 55.886 56.329 0.212 0.000 1.434 140 c CB 0.759 43.295 42.510 0.044 0.000 2.005 140 c HN 0.817 nan 8.230 nan 0.000 0.471 141 L N 4.583 125.901 121.223 0.158 0.000 2.265 141 L HA 0.672 5.007 4.340 -0.008 0.000 0.289 141 L C -0.564 176.394 176.870 0.145 0.000 1.033 141 L CA 0.217 55.159 54.840 0.170 0.000 0.814 141 L CB 1.011 43.204 42.059 0.223 0.000 1.203 141 L HN 0.505 nan 8.230 nan 0.000 0.423 142 V N 6.033 126.029 119.914 0.137 0.000 2.304 142 V HA 0.381 4.496 4.120 -0.008 0.000 0.269 142 V C 0.236 176.475 176.094 0.241 0.000 1.036 142 V CA -0.568 61.800 62.300 0.115 0.000 0.840 142 V CB 0.480 32.342 31.823 0.065 0.000 1.036 142 V HN 0.767 nan 8.190 nan 0.000 0.466 143 K N 3.168 123.685 120.400 0.195 0.000 2.164 143 K HA 0.341 4.656 4.320 -0.008 0.000 0.258 143 K C -0.485 176.221 176.600 0.176 0.000 0.951 143 K CA -0.563 55.851 56.287 0.213 0.000 0.844 143 K CB 0.937 33.609 32.500 0.287 0.000 1.099 143 K HN 0.655 nan 8.250 nan 0.000 0.435 144 D N 2.580 123.040 120.400 0.099 0.000 2.904 144 D HA -0.236 4.399 4.640 -0.008 0.000 0.231 144 D C -1.114 175.238 176.300 0.087 0.000 1.185 144 D CA 1.260 55.286 54.000 0.044 0.000 0.783 144 D CB -1.218 39.619 40.800 0.062 0.000 0.961 144 D HN 0.484 nan 8.370 nan 0.000 0.409 145 Y N -1.166 119.171 120.300 0.061 0.000 2.570 145 Y HA 0.811 5.356 4.550 -0.008 0.000 0.345 145 Y C -1.071 174.964 175.900 0.226 0.000 1.014 145 Y CA -1.852 56.232 58.100 -0.025 0.000 1.063 145 Y CB 1.623 39.880 38.460 -0.339 0.000 1.272 145 Y HN -0.016 nan 8.280 nan 0.000 0.477 146 F N 3.375 123.484 119.950 0.265 0.000 2.654 146 F HA 0.665 5.187 4.527 -0.008 0.000 0.314 146 F C -3.126 172.938 175.800 0.441 0.000 1.116 146 F CA -2.018 56.194 58.000 0.353 0.000 1.017 146 F CB 2.362 41.488 39.000 0.210 0.000 1.285 146 F HN 0.474 nan 8.300 nan 0.000 0.448 147 P HA 0.251 nan 4.420 nan 0.000 0.301 147 P C -0.969 176.230 177.300 -0.169 0.000 1.309 147 P CA -0.290 62.248 63.100 -0.937 0.000 0.782 147 P CB 1.256 32.334 31.700 -1.037 0.000 1.282 148 E N 0.299 120.257 120.200 -0.403 0.000 2.408 148 E HA 0.213 4.558 4.350 -0.008 0.000 0.259 148 E C -1.721 174.793 176.600 -0.143 0.000 1.110 148 E CA -0.788 55.474 56.400 -0.230 0.000 0.929 148 E CB -0.120 29.290 29.700 -0.484 0.000 0.971 148 E HN 0.448 nan 8.360 nan 0.000 0.438 149 P HA 0.369 nan 4.420 nan 0.000 0.293 149 P C -1.023 176.239 177.300 -0.062 0.000 1.305 149 P CA -0.605 62.459 63.100 -0.059 0.000 0.874 149 P CB 1.445 33.101 31.700 -0.073 0.000 1.288 150 V N -4.043 115.785 119.914 -0.143 0.000 2.914 150 V HA 0.774 4.890 4.120 -0.008 0.000 0.314 150 V C -0.480 175.538 176.094 -0.127 0.000 1.084 150 V CA -0.540 61.639 62.300 -0.201 0.000 0.963 150 V CB 1.446 32.942 31.823 -0.545 0.000 1.025 150 V HN 0.526 nan 8.190 nan 0.000 0.432 151 T N 2.291 116.781 114.554 -0.107 0.000 2.855 151 T HA 0.753 5.098 4.350 -0.008 0.000 0.281 151 T C -0.653 173.998 174.700 -0.083 0.000 1.007 151 T CA -0.443 61.614 62.100 -0.072 0.000 1.009 151 T CB 1.642 70.474 68.868 -0.061 0.000 0.983 151 T HN 0.781 nan 8.240 nan 0.000 0.455 152 V N 3.078 122.962 119.914 -0.050 0.000 2.577 152 V HA 0.712 4.828 4.120 -0.008 0.000 0.303 152 V C -0.165 175.902 176.094 -0.045 0.000 1.042 152 V CA -0.807 61.441 62.300 -0.086 0.000 0.872 152 V CB 1.822 33.623 31.823 -0.038 0.000 0.998 152 V HN 1.086 nan 8.190 nan 0.000 0.423 153 S N 2.782 118.400 115.700 -0.136 0.000 2.671 153 S HA 0.860 5.325 4.470 -0.008 0.000 0.299 153 S C -1.693 172.798 174.600 -0.181 0.000 1.116 153 S CA -0.795 57.391 58.200 -0.024 0.000 0.912 153 S CB 2.062 65.258 63.200 -0.006 0.000 1.130 153 S HN 0.513 nan 8.310 nan 0.000 0.501 154 W N 0.512 121.839 121.300 0.044 0.000 2.785 154 W HA 0.545 5.200 4.660 -0.008 0.000 0.333 154 W C -0.257 176.290 176.519 0.047 0.000 1.062 154 W CA -0.330 57.054 57.345 0.064 0.000 1.233 154 W CB 0.897 30.419 29.460 0.103 0.000 1.413 154 W HN 0.820 nan 8.180 nan 0.000 0.489 155 N N 1.690 120.533 118.700 0.239 0.000 2.714 155 N HA -0.241 4.495 4.740 -0.008 0.000 0.252 155 N C 0.177 175.730 175.510 0.071 0.000 1.014 155 N CA 1.677 54.804 53.050 0.129 0.000 0.735 155 N CB -1.668 36.892 38.487 0.122 0.000 0.924 155 N HN 0.551 nan 8.380 nan 0.000 0.540 156 S N -3.042 112.681 115.700 0.039 0.000 3.561 156 S HA -0.151 4.314 4.470 -0.008 0.000 0.318 156 S C 1.349 175.967 174.600 0.031 0.000 1.181 156 S CA 1.781 59.990 58.200 0.016 0.000 0.916 156 S CB -1.543 61.661 63.200 0.007 0.000 0.966 156 S HN 1.671 nan 8.310 nan 0.000 0.550 157 G N -0.530 108.307 108.800 0.061 0.000 2.194 157 G HA2 -0.112 3.844 3.960 -0.008 0.000 0.236 157 G HA3 -0.112 3.844 3.960 -0.008 0.000 0.236 157 G C 0.850 175.791 174.900 0.069 0.000 0.987 157 G CA 0.896 46.035 45.100 0.064 0.000 0.635 157 G HN 1.662 nan 8.290 nan 0.000 0.520 158 A N -0.842 122.020 122.820 0.069 0.000 2.014 158 A HA 0.558 4.873 4.320 -0.008 0.000 0.218 158 A C 1.209 178.836 177.584 0.072 0.000 1.163 158 A CA 1.692 53.762 52.037 0.055 0.000 0.652 158 A CB 0.038 19.061 19.000 0.038 0.000 0.808 158 A HN 1.316 nan 8.150 nan 0.000 0.449 159 L N 0.782 122.077 121.223 0.119 0.000 2.280 159 L HA 0.496 4.831 4.340 -0.008 0.000 0.287 159 L C 0.862 177.814 176.870 0.136 0.000 1.023 159 L CA 0.909 55.828 54.840 0.131 0.000 0.819 159 L CB 1.483 43.658 42.059 0.193 0.000 1.212 159 L HN 0.288 nan 8.230 nan 0.000 0.420 160 T N -1.270 113.331 114.554 0.079 0.000 3.010 160 T HA 0.154 4.500 4.350 -0.008 0.000 0.252 160 T C 0.634 175.347 174.700 0.022 0.000 0.963 160 T CA 0.465 62.603 62.100 0.064 0.000 0.952 160 T CB -0.256 68.642 68.868 0.051 0.000 1.182 160 T HN 0.597 nan 8.240 nan 0.000 0.495 161 S N 1.073 116.780 115.700 0.011 0.000 2.531 161 S HA 0.500 4.965 4.470 -0.008 0.000 0.279 161 S C 1.525 176.106 174.600 -0.031 0.000 1.305 161 S CA 0.291 58.485 58.200 -0.009 0.000 1.058 161 S CB 0.248 63.446 63.200 -0.003 0.000 0.899 161 S HN 1.648 nan 8.310 nan 0.000 0.493 162 G N 1.435 110.210 108.800 -0.042 0.000 2.159 162 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.256 162 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.256 162 G C -0.015 174.836 174.900 -0.081 0.000 0.977 162 G CA 0.009 45.074 45.100 -0.058 0.000 0.652 162 G HN 1.186 nan 8.290 nan 0.000 0.531 163 V N 0.615 120.488 119.914 -0.069 0.000 2.465 163 V HA 0.576 4.691 4.120 -0.008 0.000 0.279 163 V C 0.228 176.358 176.094 0.061 0.000 1.045 163 V CA -0.312 61.954 62.300 -0.057 0.000 0.938 163 V CB 1.604 33.419 31.823 -0.014 0.000 0.986 163 V HN 0.436 nan 8.190 nan 0.000 0.467 164 H N 2.512 121.580 119.070 -0.003 0.000 3.013 164 H HA 0.406 4.957 4.556 -0.008 0.000 0.326 164 H C -0.751 174.619 175.328 0.071 0.000 0.973 164 H CA -0.513 55.508 56.048 -0.045 0.000 1.369 164 H CB 1.174 30.860 29.762 -0.126 0.000 1.598 164 H HN 0.651 nan 8.280 nan 0.000 0.518 165 T N 6.297 121.040 114.554 0.315 0.000 2.738 165 T HA 0.168 4.514 4.350 -0.008 0.000 0.298 165 T C -0.339 174.486 174.700 0.208 0.000 0.962 165 T CA -0.365 61.908 62.100 0.289 0.000 0.972 165 T CB -0.230 68.773 68.868 0.225 0.000 0.928 165 T HN 0.254 nan 8.240 nan 0.000 0.474 166 F N 4.013 124.001 119.950 0.063 0.000 2.429 166 F HA 0.360 4.882 4.527 -0.008 0.000 0.348 166 F C -1.594 174.253 175.800 0.079 0.000 1.109 166 F CA -2.376 55.638 58.000 0.022 0.000 1.232 166 F CB -0.123 38.832 39.000 -0.076 0.000 1.157 166 F HN 0.343 nan 8.300 nan 0.000 0.564 167 P HA 0.100 nan 4.420 nan 0.000 0.266 167 P C -0.784 176.639 177.300 0.205 0.000 1.193 167 P CA -0.079 63.129 63.100 0.180 0.000 0.770 167 P CB 0.448 32.235 31.700 0.145 0.000 0.836 168 A N 2.591 125.528 122.820 0.195 0.000 2.366 168 A HA 0.360 4.676 4.320 -0.008 0.000 0.249 168 A C -0.133 177.579 177.584 0.213 0.000 1.084 168 A CA -0.231 51.943 52.037 0.227 0.000 0.794 168 A CB 0.275 19.436 19.000 0.269 0.000 1.034 168 A HN 0.434 nan 8.150 nan 0.000 0.491 169 V N 1.650 121.670 119.914 0.177 0.000 2.630 169 V HA 0.576 4.691 4.120 -0.008 0.000 0.305 169 V C -0.881 175.256 176.094 0.072 0.000 1.046 169 V CA -0.752 61.616 62.300 0.113 0.000 0.934 169 V CB 1.554 33.412 31.823 0.059 0.000 1.003 169 V HN 0.887 nan 8.190 nan 0.000 0.451 170 L N 6.113 127.326 121.223 -0.017 0.000 2.287 170 L HA 0.542 4.877 4.340 -0.008 0.000 0.287 170 L C -0.003 176.764 176.870 -0.173 0.000 1.022 170 L CA 0.228 54.921 54.840 -0.245 0.000 0.814 170 L CB 1.423 43.317 42.059 -0.275 0.000 1.217 170 L HN 0.662 nan 8.230 nan 0.000 0.420 171 Q N 1.913 121.595 119.800 -0.197 0.000 2.256 171 Q HA 0.242 4.577 4.340 -0.008 0.000 0.232 171 Q C 1.222 177.147 176.000 -0.125 0.000 0.965 171 Q CA 0.422 56.151 55.803 -0.124 0.000 0.908 171 Q CB 1.460 30.137 28.738 -0.101 0.000 1.209 171 Q HN 0.845 nan 8.270 nan 0.000 0.489 172 S N -0.495 115.154 115.700 -0.085 0.000 2.469 172 S HA -0.164 4.302 4.470 -0.008 0.000 0.238 172 S C 1.671 176.219 174.600 -0.087 0.000 0.998 172 S CA 1.358 59.513 58.200 -0.075 0.000 0.957 172 S CB -0.223 62.946 63.200 -0.052 0.000 0.764 172 S HN 0.631 nan 8.310 nan 0.000 0.514 173 S N 0.752 116.396 115.700 -0.094 0.000 2.481 173 S HA 0.325 4.790 4.470 -0.008 0.000 0.231 173 S C 1.770 176.289 174.600 -0.136 0.000 0.996 173 S CA 0.745 58.886 58.200 -0.097 0.000 0.942 173 S CB -0.872 62.280 63.200 -0.080 0.000 0.768 173 S HN 1.529 nan 8.310 nan 0.000 0.520 174 G N 0.380 109.080 108.800 -0.168 0.000 2.176 174 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.232 174 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.232 174 G C -0.117 174.645 174.900 -0.230 0.000 0.986 174 G CA 0.139 45.110 45.100 -0.214 0.000 0.643 174 G HN 0.531 nan 8.290 nan 0.000 0.522 175 L N 0.051 121.155 121.223 -0.199 0.000 2.334 175 L HA 0.719 5.054 4.340 -0.008 0.000 0.275 175 L C 0.441 177.129 176.870 -0.303 0.000 1.036 175 L CA -1.477 53.282 54.840 -0.134 0.000 0.807 175 L CB 0.918 42.940 42.059 -0.061 0.000 1.231 175 L HN 0.072 nan 8.230 nan 0.000 0.438 176 Y N -0.043 120.048 120.300 -0.350 0.000 2.432 176 Y HA 0.508 5.053 4.550 -0.009 0.000 0.322 176 Y C 0.357 175.893 175.900 -0.606 0.000 1.246 176 Y CA -0.365 57.417 58.100 -0.530 0.000 1.268 176 Y CB 1.833 39.817 38.460 -0.793 0.000 1.276 176 Y HN 0.446 nan 8.280 nan 0.000 0.499 177 S N 1.739 117.391 115.700 -0.080 0.000 2.536 177 S HA 0.735 5.201 4.470 -0.008 0.000 0.271 177 S C -1.729 172.994 174.600 0.206 0.000 1.134 177 S CA -0.757 57.501 58.200 0.096 0.000 0.897 177 S CB 1.564 64.810 63.200 0.076 0.000 1.094 177 S HN 0.524 nan 8.310 nan 0.000 0.473 178 L N -0.468 120.929 121.223 0.289 0.000 2.403 178 L HA 1.003 5.338 4.340 -0.008 0.000 0.253 178 L C -0.712 176.272 176.870 0.190 0.000 1.045 178 L CA -0.554 54.430 54.840 0.239 0.000 0.845 178 L CB 1.397 43.627 42.059 0.284 0.000 1.447 178 L HN 0.467 nan 8.230 nan 0.000 0.411 179 S N -0.132 115.672 115.700 0.172 0.000 2.536 179 S HA 0.781 5.247 4.470 -0.008 0.000 0.287 179 S C -1.058 173.696 174.600 0.257 0.000 1.101 179 S CA -0.606 57.685 58.200 0.151 0.000 0.950 179 S CB 1.688 64.900 63.200 0.020 0.000 1.056 179 S HN 0.862 nan 8.310 nan 0.000 0.481 180 S N 1.939 117.818 115.700 0.299 0.000 2.519 180 S HA 0.738 5.204 4.470 -0.008 0.000 0.309 180 S C -1.107 173.751 174.600 0.429 0.000 1.100 180 S CA -0.447 58.009 58.200 0.427 0.000 1.059 180 S CB 0.526 64.031 63.200 0.507 0.000 1.008 180 S HN 0.473 nan 8.310 nan 0.000 0.478 181 V N 5.256 125.355 119.914 0.309 0.000 2.604 181 V HA 0.582 4.697 4.120 -0.008 0.000 0.305 181 V C -0.590 175.448 176.094 -0.093 0.000 1.043 181 V CA -0.691 61.671 62.300 0.104 0.000 0.888 181 V CB 2.030 33.925 31.823 0.119 0.000 0.995 181 V HN 0.735 nan 8.190 nan 0.000 0.429 182 V N 2.989 122.681 119.914 -0.370 0.000 2.459 182 V HA 0.479 4.594 4.120 -0.008 0.000 0.295 182 V C 0.188 176.099 176.094 -0.305 0.000 1.029 182 V CA -0.389 61.630 62.300 -0.468 0.000 0.874 182 V CB 1.992 33.292 31.823 -0.872 0.000 0.985 182 V HN 0.929 nan 8.190 nan 0.000 0.438 183 T N 4.998 119.439 114.554 -0.188 0.000 2.743 183 T HA 0.636 4.982 4.350 -0.008 0.000 0.292 183 T C -0.276 174.345 174.700 -0.132 0.000 0.972 183 T CA -0.354 61.669 62.100 -0.128 0.000 0.967 183 T CB 1.121 69.957 68.868 -0.052 0.000 0.926 183 T HN 0.777 nan 8.240 nan 0.000 0.459 184 V N 1.864 121.692 119.914 -0.143 0.000 3.114 184 V HA 0.758 4.873 4.120 -0.008 0.000 0.308 184 V C -3.162 172.902 176.094 -0.049 0.000 1.168 184 V CA -3.348 58.899 62.300 -0.089 0.000 1.015 184 V CB 1.813 33.568 31.823 -0.113 0.000 1.050 184 V HN 0.417 nan 8.190 nan 0.000 0.433 185 P HA 0.242 nan 4.420 nan 0.000 0.267 185 P C 0.842 178.146 177.300 0.008 0.000 1.200 185 P CA 0.344 63.446 63.100 0.003 0.000 0.772 185 P CB 0.796 32.507 31.700 0.017 0.000 0.855 186 S N 1.191 116.893 115.700 0.003 0.000 2.383 186 S HA -0.176 4.290 4.470 -0.008 0.000 0.229 186 S C 1.955 176.570 174.600 0.027 0.000 1.030 186 S CA 1.896 60.101 58.200 0.007 0.000 1.002 186 S CB -0.909 62.293 63.200 0.003 0.000 0.829 186 S HN 0.696 nan 8.310 nan 0.000 0.467 187 S N 2.806 118.523 115.700 0.028 0.000 2.365 187 S HA -0.205 4.261 4.470 -0.008 0.000 0.225 187 S C 2.107 176.739 174.600 0.052 0.000 1.039 187 S CA 1.656 59.876 58.200 0.034 0.000 1.033 187 S CB -1.146 62.069 63.200 0.026 0.000 0.887 187 S HN 0.672 nan 8.310 nan 0.000 0.447 188 S N 3.146 118.890 115.700 0.072 0.000 2.402 188 S HA -0.094 4.372 4.470 -0.008 0.000 0.233 188 S C 1.868 176.560 174.600 0.154 0.000 1.030 188 S CA 1.382 59.648 58.200 0.109 0.000 1.003 188 S CB -1.264 62.036 63.200 0.167 0.000 0.813 188 S HN 0.556 nan 8.310 nan 0.000 0.477 189 L N 1.027 122.347 121.223 0.161 0.000 2.211 189 L HA -0.127 4.209 4.340 -0.008 0.000 0.216 189 L C 2.674 179.619 176.870 0.126 0.000 1.092 189 L CA 1.337 56.283 54.840 0.178 0.000 0.767 189 L CB -0.896 41.219 42.059 0.092 0.000 0.894 189 L HN 0.624 nan 8.230 nan 0.000 0.437 190 G N -2.706 106.142 108.800 0.081 0.000 2.762 190 G HA2 -0.095 3.860 3.960 -0.008 0.000 0.209 190 G HA3 -0.095 3.860 3.960 -0.008 0.000 0.209 190 G C 1.429 176.350 174.900 0.035 0.000 1.134 190 G CA 0.696 45.828 45.100 0.053 0.000 0.781 190 G HN 0.235 nan 8.290 nan 0.000 0.528 191 T N -0.877 113.696 114.554 0.030 0.000 3.069 191 T HA 0.287 4.633 4.350 -0.008 0.000 0.252 191 T C 0.490 175.174 174.700 -0.025 0.000 1.053 191 T CA 0.083 62.186 62.100 0.006 0.000 0.964 191 T CB -0.034 68.838 68.868 0.008 0.000 1.005 191 T HN 0.352 nan 8.240 nan 0.000 0.532 192 Q N 1.049 120.821 119.800 -0.046 0.000 2.418 192 Q HA 0.488 4.823 4.340 -0.008 0.000 0.282 192 Q C -1.215 174.632 176.000 -0.256 0.000 1.044 192 Q CA -0.768 54.933 55.803 -0.171 0.000 0.813 192 Q CB 2.068 30.652 28.738 -0.256 0.000 1.428 192 Q HN 0.347 nan 8.270 nan 0.000 0.402 193 T N -0.789 113.575 114.554 -0.315 0.000 2.945 193 T HA 0.645 4.991 4.350 -0.008 0.000 0.286 193 T C -1.030 173.408 174.700 -0.436 0.000 1.025 193 T CA -0.364 61.604 62.100 -0.220 0.000 1.039 193 T CB 0.783 69.615 68.868 -0.060 0.000 1.068 193 T HN 0.445 nan 8.240 nan 0.000 0.497 194 Y N 0.305 120.688 120.300 0.139 0.000 2.346 194 Y HA 0.637 5.182 4.550 -0.007 0.000 0.332 194 Y C -0.286 175.793 175.900 0.299 0.000 0.985 194 Y CA -1.167 57.086 58.100 0.255 0.000 1.112 194 Y CB 1.610 40.216 38.460 0.244 0.000 1.170 194 Y HN 0.575 nan 8.280 nan 0.000 0.447 195 I N 4.002 124.806 120.570 0.390 0.000 2.447 195 I HA 0.372 4.537 4.170 -0.008 0.000 0.287 195 I C -0.544 175.497 176.117 -0.126 0.000 1.023 195 I CA -0.896 60.483 61.300 0.132 0.000 1.083 195 I CB 1.295 39.321 38.000 0.044 0.000 1.245 195 I HN 0.691 nan 8.210 nan 0.000 0.434 196 c N 3.975 122.236 118.600 -0.565 0.000 2.388 196 c HA 0.543 5.108 4.570 -0.008 0.000 0.362 196 c C -0.171 173.597 174.090 -0.537 0.000 1.266 196 c CA -0.733 54.916 56.329 -1.134 0.000 2.028 196 c CB 0.258 41.846 42.510 -1.537 0.000 2.440 196 c HN 0.685 nan 8.230 nan 0.000 0.547 197 N N 2.771 121.199 118.700 -0.453 0.000 2.511 197 N HA 0.401 5.136 4.740 -0.008 0.000 0.249 197 N C -0.960 174.411 175.510 -0.232 0.000 0.971 197 N CA -0.206 52.693 53.050 -0.252 0.000 0.938 197 N CB 1.836 40.226 38.487 -0.162 0.000 1.131 197 N HN 0.640 nan 8.380 nan 0.000 0.505 198 V N 2.446 122.240 119.914 -0.201 0.000 2.427 198 V HA 0.321 4.436 4.120 -0.008 0.000 0.286 198 V C 0.202 176.223 176.094 -0.121 0.000 1.034 198 V CA -0.699 61.499 62.300 -0.170 0.000 0.893 198 V CB 1.400 33.117 31.823 -0.178 0.000 0.982 198 V HN 0.562 nan 8.190 nan 0.000 0.452 199 N N 2.446 121.083 118.700 -0.105 0.000 2.399 199 N HA 0.285 5.020 4.740 -0.008 0.000 0.284 199 N C -1.197 174.284 175.510 -0.047 0.000 1.025 199 N CA -0.516 52.492 53.050 -0.070 0.000 0.885 199 N CB 1.377 39.822 38.487 -0.070 0.000 1.339 199 N HN 0.780 nan 8.380 nan 0.000 0.487 200 H N 2.974 121.958 119.070 -0.144 0.000 2.539 200 H HA 0.357 4.908 4.556 -0.008 0.000 0.247 200 H C 0.737 176.008 175.328 -0.096 0.000 1.363 200 H CA -0.255 55.699 56.048 -0.157 0.000 1.371 200 H CB 0.418 30.086 29.762 -0.157 0.000 1.438 200 H HN 0.515 nan 8.280 nan 0.000 0.523 201 K N 2.682 122.940 120.400 -0.237 0.000 2.059 201 K HA -0.141 4.175 4.320 -0.008 0.000 0.212 201 K C -0.740 175.694 176.600 -0.277 0.000 1.050 201 K CA 1.811 57.972 56.287 -0.210 0.000 0.927 201 K CB -0.788 31.617 32.500 -0.158 0.000 0.714 201 K HN 0.514 nan 8.250 nan 0.000 0.447 202 P HA -0.158 nan 4.420 nan 0.000 0.219 202 P C 0.839 178.003 177.300 -0.228 0.000 1.146 202 P CA 1.658 64.549 63.100 -0.348 0.000 0.808 202 P CB 0.092 31.547 31.700 -0.408 0.000 0.779 203 S N -2.615 112.937 115.700 -0.246 0.000 2.559 203 S HA 0.152 4.618 4.470 -0.008 0.000 0.226 203 S C 0.775 175.379 174.600 0.007 0.000 1.000 203 S CA -0.073 58.137 58.200 0.016 0.000 0.948 203 S CB -1.020 62.341 63.200 0.269 0.000 0.870 203 S HN -0.013 nan 8.310 nan 0.000 0.497 204 N N 1.188 119.856 118.700 -0.054 0.000 2.727 204 N HA -0.146 4.590 4.740 -0.008 0.000 0.249 204 N C -1.070 174.438 175.510 -0.005 0.000 1.048 204 N CA 1.166 54.196 53.050 -0.035 0.000 0.714 204 N CB -1.724 36.747 38.487 -0.025 0.000 0.959 204 N HN 0.553 nan 8.380 nan 0.000 0.544 205 T N 1.182 115.749 114.554 0.021 0.000 2.824 205 T HA 0.482 4.828 4.350 -0.008 0.000 0.280 205 T C -0.062 174.637 174.700 -0.002 0.000 0.995 205 T CA -0.507 61.609 62.100 0.028 0.000 1.009 205 T CB 1.582 70.493 68.868 0.073 0.000 0.955 205 T HN 0.093 nan 8.240 nan 0.000 0.452 206 K N 2.231 122.616 120.400 -0.024 0.000 2.507 206 K HA 0.676 4.991 4.320 -0.008 0.000 0.252 206 K C -1.515 175.050 176.600 -0.059 0.000 0.943 206 K CA -0.734 55.526 56.287 -0.046 0.000 0.808 206 K CB 2.310 34.784 32.500 -0.044 0.000 1.142 206 K HN 0.298 nan 8.250 nan 0.000 0.426 207 V N 2.410 122.274 119.914 -0.083 0.000 2.686 207 V HA 0.316 4.432 4.120 -0.008 0.000 0.306 207 V C -1.004 175.019 176.094 -0.118 0.000 1.065 207 V CA -1.000 61.242 62.300 -0.097 0.000 0.894 207 V CB 2.191 33.945 31.823 -0.115 0.000 1.004 207 V HN 0.707 nan 8.190 nan 0.000 0.424 208 D N 3.152 123.490 120.400 -0.103 0.000 2.256 208 D HA 0.599 5.235 4.640 -0.008 0.000 0.246 208 D C -0.596 175.644 176.300 -0.100 0.000 1.042 208 D CA -0.576 53.356 54.000 -0.112 0.000 0.841 208 D CB 2.668 43.420 40.800 -0.079 0.000 1.223 208 D HN 0.375 nan 8.370 nan 0.000 0.470 209 K N 1.462 121.791 120.400 -0.118 0.000 2.578 209 K HA 0.217 4.533 4.320 -0.008 0.000 0.250 209 K C -0.848 175.740 176.600 -0.020 0.000 0.955 209 K CA -0.698 55.547 56.287 -0.070 0.000 0.825 209 K CB 1.492 33.942 32.500 -0.084 0.000 1.151 209 K HN 0.144 nan 8.250 nan 0.000 0.432 210 K N 2.924 123.341 120.400 0.029 0.000 2.298 210 K HA 0.356 4.671 4.320 -0.008 0.000 0.280 210 K C -1.013 175.665 176.600 0.129 0.000 1.032 210 K CA -0.533 55.806 56.287 0.087 0.000 0.958 210 K CB 0.778 33.320 32.500 0.070 0.000 0.978 210 K HN 0.343 nan 8.250 nan 0.000 0.472 211 V N 5.442 125.484 119.914 0.213 0.000 2.378 211 V HA 0.297 4.413 4.120 -0.008 0.000 0.288 211 V C -0.698 175.518 176.094 0.204 0.000 1.016 211 V CA -0.584 61.847 62.300 0.218 0.000 0.840 211 V CB 1.052 33.062 31.823 0.310 0.000 0.994 211 V HN 0.970 nan 8.190 nan 0.000 0.431 212 E N 5.649 125.934 120.200 0.141 0.000 2.390 212 E HA 0.614 4.960 4.350 -0.008 0.000 0.277 212 E C -3.079 173.571 176.600 0.082 0.000 0.939 212 E CA -2.214 54.260 56.400 0.122 0.000 0.769 212 E CB 2.524 32.291 29.700 0.111 0.000 1.251 212 E HN 0.395 nan 8.360 nan 0.000 0.450 213 P HA 0.007 nan 4.420 nan 0.000 0.267 213 P C -0.847 176.479 177.300 0.042 0.000 1.200 213 P CA 0.097 63.224 63.100 0.045 0.000 0.772 213 P CB 0.896 32.618 31.700 0.038 0.000 0.855 214 K N 0.000 120.420 120.400 0.034 0.000 2.780 214 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 214 K CA 0.000 56.305 56.287 0.030 0.000 0.838 214 K CB 0.000 32.516 32.500 0.027 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543