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 1l8j_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQRLHMLQIS YFRDPYHVWY QGNASLGGHL THVLEGPDTN TTIIQLQPLQ DATA SEQUENCE EPESWARTQS GLQSYLLQFH GLVRLVHQER TLAFPLTIRC FLGcELPPEG DATA SEQUENCE SRAHVFFEVA VNGSSFVSFR PERALWQADT QVTSGVVTFT LQQLNAYNRT DATA SEQUENCE RYELREFLED TcVQYVQKHI 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.865 176.870 -0.008 0.000 1.165 8 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 8 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 9 Q N 4.653 124.462 119.800 0.014 0.000 2.406 9 Q HA 0.600 4.939 4.340 -0.001 0.000 0.242 9 Q C -0.533 175.490 176.000 0.039 0.000 1.036 9 Q CA -0.313 55.508 55.803 0.029 0.000 0.904 9 Q CB 1.101 29.857 28.738 0.031 0.000 1.244 9 Q HN 0.765 nan 8.270 nan 0.000 0.478 10 R N 1.097 121.616 120.500 0.033 0.000 2.712 10 R HA 0.666 5.006 4.340 -0.001 0.000 0.272 10 R C -1.985 174.346 176.300 0.051 0.000 1.032 10 R CA -1.099 55.026 56.100 0.042 0.000 0.874 10 R CB 0.903 31.187 30.300 -0.028 0.000 1.256 10 R HN 0.314 nan 8.270 nan 0.000 0.468 11 L N 1.085 122.362 121.223 0.090 0.000 2.404 11 L HA 0.507 4.847 4.340 -0.001 0.000 0.272 11 L C -1.449 175.529 176.870 0.179 0.000 0.980 11 L CA -0.152 54.739 54.840 0.084 0.000 0.836 11 L CB 1.724 43.793 42.059 0.016 0.000 1.238 11 L HN 0.738 nan 8.230 nan 0.000 0.408 12 H N 5.234 124.329 119.070 0.043 0.000 2.492 12 H HA 0.677 5.233 4.556 -0.001 0.000 0.345 12 H C -0.934 174.421 175.328 0.045 0.000 1.136 12 H CA -0.997 55.099 56.048 0.079 0.000 1.202 12 H CB 2.084 32.024 29.762 0.296 0.000 1.524 12 H HN 0.516 nan 8.280 nan 0.000 0.506 13 M N 3.417 123.059 119.600 0.071 0.000 2.395 13 M HA 0.263 4.742 4.480 -0.001 0.000 0.307 13 M C -1.544 174.809 176.300 0.087 0.000 1.091 13 M CA -0.902 54.403 55.300 0.010 0.000 0.919 13 M CB 2.745 35.259 32.600 -0.144 0.000 1.662 13 M HN 0.268 nan 8.290 nan 0.000 0.440 14 L N 3.063 124.344 121.223 0.097 0.000 2.385 14 L HA 0.569 4.909 4.340 -0.001 0.000 0.273 14 L C -1.277 175.605 176.870 0.020 0.000 0.990 14 L CA 0.076 54.986 54.840 0.117 0.000 0.821 14 L CB 1.927 44.053 42.059 0.111 0.000 1.279 14 L HN 0.774 nan 8.230 nan 0.000 0.412 15 Q N 5.566 125.372 119.800 0.010 0.000 2.292 15 Q HA 0.540 4.879 4.340 -0.001 0.000 0.270 15 Q C -1.889 174.143 176.000 0.054 0.000 1.024 15 Q CA -0.529 55.270 55.803 -0.007 0.000 0.768 15 Q CB 1.699 30.389 28.738 -0.081 0.000 1.250 15 Q HN 0.781 nan 8.270 nan 0.000 0.447 16 I N 2.565 123.176 120.570 0.069 0.000 2.362 16 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 16 I C -0.618 175.595 176.117 0.160 0.000 0.994 16 I CA -0.573 60.791 61.300 0.106 0.000 1.158 16 I CB 2.131 40.160 38.000 0.049 0.000 1.315 16 I HN 0.499 nan 8.210 nan 0.000 0.451 17 S N 5.649 121.493 115.700 0.241 0.000 2.596 17 S HA 0.349 4.819 4.470 -0.001 0.000 0.318 17 S C -0.969 173.761 174.600 0.216 0.000 1.097 17 S CA -0.474 57.853 58.200 0.212 0.000 1.080 17 S CB 0.838 64.322 63.200 0.472 0.000 0.991 17 S HN 0.438 nan 8.310 nan 0.000 0.471 18 Y N 3.815 124.083 120.300 -0.054 0.000 2.385 18 Y HA 0.580 5.129 4.550 -0.001 0.000 0.341 18 Y C -1.562 174.285 175.900 -0.089 0.000 0.965 18 Y CA -1.253 56.881 58.100 0.056 0.000 1.180 18 Y CB 0.183 38.740 38.460 0.162 0.000 1.139 18 Y HN 0.532 nan 8.280 nan 0.000 0.502 19 F N 6.492 126.174 119.950 -0.446 0.000 2.388 19 F HA 0.404 4.930 4.527 -0.001 0.000 0.358 19 F C 1.192 176.700 175.800 -0.487 0.000 1.122 19 F CA -0.723 57.073 58.000 -0.339 0.000 1.056 19 F CB 1.398 40.414 39.000 0.027 0.000 1.155 19 F HN 0.598 nan 8.300 nan 0.000 0.461 20 R N 0.879 121.176 120.500 -0.338 0.000 2.161 20 R HA 0.106 4.446 4.340 -0.001 0.000 0.213 20 R C -0.819 175.408 176.300 -0.123 0.000 1.055 20 R CA 1.215 57.164 56.100 -0.253 0.000 0.996 20 R CB -0.068 30.137 30.300 -0.159 0.000 0.901 20 R HN 0.702 nan 8.270 nan 0.000 0.456 21 D N -2.787 117.459 120.400 -0.256 0.000 2.713 21 D HA 0.223 4.862 4.640 -0.001 0.000 0.306 21 D C -2.517 173.160 176.300 -1.037 0.000 1.299 21 D CA -1.701 51.792 54.000 -0.844 0.000 0.823 21 D CB 1.169 41.732 40.800 -0.395 0.000 1.353 21 D HN -0.322 nan 8.370 nan 0.000 0.447 22 P HA -0.071 nan 4.420 nan 0.000 0.219 22 P C 0.142 177.013 177.300 -0.715 0.000 1.146 22 P CA 1.275 63.673 63.100 -1.169 0.000 0.808 22 P CB -0.089 30.615 31.700 -1.660 0.000 0.779 23 Y N -3.274 116.965 120.300 -0.102 0.000 2.507 23 Y HA 0.242 4.792 4.550 -0.001 0.000 0.254 23 Y C 0.238 175.955 175.900 -0.305 0.000 1.171 23 Y CA -0.279 57.758 58.100 -0.105 0.000 1.238 23 Y CB -0.516 37.805 38.460 -0.233 0.000 1.148 23 Y HN 0.050 nan 8.280 nan 0.000 0.525 24 H N -0.733 118.331 119.070 -0.010 0.000 2.924 24 H HA 0.568 5.123 4.556 -0.001 0.000 0.333 24 H C -1.324 173.803 175.328 -0.336 0.000 0.979 24 H CA -0.884 55.094 56.048 -0.117 0.000 1.326 24 H CB 2.203 31.901 29.762 -0.106 0.000 1.600 24 H HN -0.082 nan 8.280 nan 0.000 0.520 25 V N 3.776 123.436 119.914 -0.423 0.000 2.789 25 V HA 0.500 4.619 4.120 -0.001 0.000 0.311 25 V C -1.725 174.052 176.094 -0.528 0.000 1.073 25 V CA -0.743 61.044 62.300 -0.855 0.000 0.921 25 V CB 1.877 32.679 31.823 -1.703 0.000 1.009 25 V HN 0.785 nan 8.190 nan 0.000 0.426 26 W N 7.135 128.090 121.300 -0.575 0.000 2.411 26 W HA 0.668 5.327 4.660 -0.001 0.000 0.317 26 W C -1.517 174.817 176.519 -0.308 0.000 1.030 26 W CA -1.547 55.622 57.345 -0.293 0.000 1.239 26 W CB 1.167 30.613 29.460 -0.023 0.000 1.304 26 W HN 0.575 nan 8.180 nan 0.000 0.437 27 Y N 4.028 124.366 120.300 0.063 0.000 2.361 27 Y HA 0.382 4.932 4.550 -0.001 0.000 0.332 27 Y C 0.456 176.223 175.900 -0.221 0.000 1.101 27 Y CA -0.721 57.330 58.100 -0.082 0.000 1.137 27 Y CB 1.789 40.224 38.460 -0.042 0.000 1.207 27 Y HN 0.345 nan 8.280 nan 0.000 0.463 28 Q N 2.584 122.368 119.800 -0.026 0.000 2.294 28 Q HA 0.621 4.960 4.340 -0.001 0.000 0.264 28 Q C -1.296 174.680 176.000 -0.038 0.000 0.992 28 Q CA -0.454 55.276 55.803 -0.123 0.000 0.747 28 Q CB 1.573 30.162 28.738 -0.247 0.000 1.262 28 Q HN 0.983 nan 8.270 nan 0.000 0.452 29 G N 2.591 111.377 108.800 -0.024 0.000 2.708 29 G HA2 0.689 4.648 3.960 -0.001 0.000 0.289 29 G HA3 0.689 4.648 3.960 -0.001 0.000 0.289 29 G C -1.560 173.344 174.900 0.007 0.000 1.416 29 G CA -0.672 44.421 45.100 -0.012 0.000 0.829 29 G HN 0.735 nan 8.290 nan 0.000 0.480 30 N N -1.382 117.332 118.700 0.024 0.000 3.043 30 N HA 0.583 5.322 4.740 -0.001 0.000 0.243 30 N C -1.176 174.378 175.510 0.074 0.000 1.347 30 N CA -0.446 52.639 53.050 0.057 0.000 0.896 30 N CB 1.668 40.183 38.487 0.048 0.000 1.501 30 N HN 1.119 nan 8.380 nan 0.000 0.504 31 A N 0.176 123.065 122.820 0.116 0.000 2.413 31 A HA 0.831 5.151 4.320 -0.001 0.000 0.307 31 A C -0.959 176.725 177.584 0.167 0.000 1.087 31 A CA -0.582 51.524 52.037 0.115 0.000 0.750 31 A CB 1.559 20.569 19.000 0.017 0.000 1.296 31 A HN 0.552 nan 8.150 nan 0.000 0.423 32 S N 0.277 116.070 115.700 0.155 0.000 2.557 32 S HA 0.594 5.063 4.470 -0.001 0.000 0.291 32 S C -1.215 173.456 174.600 0.118 0.000 1.116 32 S CA -0.377 57.903 58.200 0.134 0.000 0.992 32 S CB 1.330 64.588 63.200 0.097 0.000 1.028 32 S HN 0.838 nan 8.310 nan 0.000 0.484 33 L N 2.860 124.167 121.223 0.139 0.000 2.313 33 L HA 0.736 5.075 4.340 -0.001 0.000 0.283 33 L C 0.845 177.770 176.870 0.091 0.000 1.013 33 L CA 0.687 55.614 54.840 0.144 0.000 0.816 33 L CB 0.697 42.901 42.059 0.241 0.000 1.236 33 L HN 0.914 nan 8.230 nan 0.000 0.419 34 G N 3.247 112.065 108.800 0.031 0.000 2.258 34 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.274 34 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.274 34 G C 1.014 175.819 174.900 -0.158 0.000 1.021 34 G CA 0.715 45.803 45.100 -0.020 0.000 0.798 34 G HN 2.093 nan 8.290 nan 0.000 0.507 35 G N -1.952 106.748 108.800 -0.167 0.000 2.176 35 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 35 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 35 G C 0.110 174.815 174.900 -0.324 0.000 0.979 35 G CA 0.732 45.678 45.100 -0.256 0.000 0.641 35 G HN 1.310 nan 8.290 nan 0.000 0.530 36 H N -0.184 118.897 119.070 0.018 0.000 2.466 36 H HA 0.490 5.046 4.556 -0.001 0.000 0.338 36 H C 0.811 176.155 175.328 0.026 0.000 1.091 36 H CA -0.814 55.244 56.048 0.016 0.000 1.207 36 H CB 1.251 31.018 29.762 0.008 0.000 1.466 36 H HN 0.168 nan 8.280 nan 0.000 0.493 37 L N 2.329 123.640 121.223 0.146 0.000 2.559 37 L HA -0.045 4.295 4.340 -0.001 0.000 0.274 37 L C 1.277 178.177 176.870 0.050 0.000 1.205 37 L CA 0.569 55.462 54.840 0.087 0.000 0.907 37 L CB 0.438 42.529 42.059 0.053 0.000 1.153 37 L HN 0.799 nan 8.230 nan 0.000 0.490 38 T N -2.446 112.137 114.554 0.048 0.000 2.993 38 T HA 0.238 4.588 4.350 -0.001 0.000 0.260 38 T C 0.224 174.686 174.700 -0.396 0.000 0.939 38 T CA -0.327 61.709 62.100 -0.106 0.000 0.886 38 T CB 0.217 69.100 68.868 0.025 0.000 1.209 38 T HN 0.560 nan 8.240 nan 0.000 0.518 39 H N -0.512 118.543 119.070 -0.025 0.000 2.980 39 H HA 0.819 5.375 4.556 -0.001 0.000 0.367 39 H C -1.479 173.847 175.328 -0.003 0.000 1.206 39 H CA -0.754 55.278 56.048 -0.027 0.000 1.126 39 H CB 2.282 32.048 29.762 0.007 0.000 1.838 39 H HN 0.084 nan 8.280 nan 0.000 0.552 40 V N 1.931 121.926 119.914 0.135 0.000 2.888 40 V HA 0.342 4.462 4.120 -0.001 0.000 0.309 40 V C -1.296 174.854 176.094 0.092 0.000 1.114 40 V CA -0.723 61.626 62.300 0.081 0.000 0.940 40 V CB 2.525 34.368 31.823 0.035 0.000 1.021 40 V HN 0.514 nan 8.190 nan 0.000 0.426 41 L N 3.881 125.135 121.223 0.051 0.000 2.362 41 L HA 0.977 5.316 4.340 -0.001 0.000 0.275 41 L C -0.808 176.076 176.870 0.024 0.000 0.998 41 L CA -0.051 54.808 54.840 0.033 0.000 0.820 41 L CB 1.663 43.713 42.059 -0.015 0.000 1.270 41 L HN 0.864 nan 8.230 nan 0.000 0.415 42 E N 3.327 123.557 120.200 0.050 0.000 2.378 42 E HA 0.759 5.108 4.350 -0.001 0.000 0.283 42 E C -0.785 175.888 176.600 0.122 0.000 0.979 42 E CA 0.112 56.538 56.400 0.043 0.000 0.795 42 E CB 1.612 31.325 29.700 0.021 0.000 1.221 42 E HN 1.132 nan 8.360 nan 0.000 0.428 43 G N 2.834 111.733 108.800 0.166 0.000 2.392 43 G HA2 0.099 4.058 3.960 -0.001 0.000 0.677 43 G HA3 0.099 4.058 3.960 -0.001 0.000 0.677 43 G C -2.953 172.215 174.900 0.448 0.000 1.334 43 G CA -0.445 44.844 45.100 0.316 0.000 0.961 43 G HN 0.523 nan 8.290 nan 0.000 0.616 44 P HA 0.257 nan 4.420 nan 0.000 0.274 44 P C 0.518 177.942 177.300 0.206 0.000 1.246 44 P CA 0.353 63.601 63.100 0.248 0.000 0.795 44 P CB 0.720 32.478 31.700 0.097 0.000 1.006 45 D N -0.174 120.288 120.400 0.104 0.000 2.190 45 D HA -0.193 4.447 4.640 -0.001 0.000 0.200 45 D C 1.354 177.759 176.300 0.175 0.000 0.992 45 D CA 2.241 56.360 54.000 0.198 0.000 0.854 45 D CB -1.728 39.134 40.800 0.103 0.000 0.936 45 D HN 0.452 nan 8.370 nan 0.000 0.462 46 T N -3.917 110.707 114.554 0.116 0.000 3.085 46 T HA -0.045 4.304 4.350 -0.001 0.000 0.263 46 T C 0.574 175.330 174.700 0.093 0.000 1.127 46 T CA 0.472 62.627 62.100 0.090 0.000 1.103 46 T CB -0.297 68.606 68.868 0.059 0.000 0.921 46 T HN 0.182 nan 8.240 nan 0.000 0.510 47 N N 1.520 120.292 118.700 0.119 0.000 2.976 47 N HA 0.155 4.894 4.740 -0.001 0.000 0.220 47 N C -1.112 174.481 175.510 0.137 0.000 1.428 47 N CA -0.302 52.814 53.050 0.109 0.000 0.748 47 N CB 0.890 39.431 38.487 0.090 0.000 1.484 47 N HN 0.354 nan 8.380 nan 0.000 0.578 48 T N -0.492 114.144 114.554 0.136 0.000 2.856 48 T HA 0.526 4.875 4.350 -0.001 0.000 0.292 48 T C 0.153 174.915 174.700 0.103 0.000 0.980 48 T CA -0.267 61.917 62.100 0.139 0.000 1.091 48 T CB 1.175 70.109 68.868 0.110 0.000 0.936 48 T HN 0.199 nan 8.240 nan 0.000 0.503 49 T N 3.896 118.514 114.554 0.106 0.000 2.795 49 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 49 T C -0.162 174.604 174.700 0.109 0.000 0.980 49 T CA -0.549 61.613 62.100 0.103 0.000 1.012 49 T CB 0.192 69.117 68.868 0.095 0.000 0.936 49 T HN 0.623 nan 8.240 nan 0.000 0.457 50 I N 4.080 124.741 120.570 0.151 0.000 2.500 50 I HA 0.520 4.690 4.170 -0.001 0.000 0.286 50 I C -0.346 176.011 176.117 0.400 0.000 1.063 50 I CA -1.011 60.421 61.300 0.220 0.000 1.062 50 I CB 1.423 39.514 38.000 0.152 0.000 1.223 50 I HN 0.509 nan 8.210 nan 0.000 0.435 51 I N 1.943 122.718 120.570 0.343 0.000 2.894 51 I HA 0.587 4.756 4.170 -0.001 0.000 0.302 51 I C -1.001 175.043 176.117 -0.122 0.000 1.188 51 I CA -0.833 60.588 61.300 0.203 0.000 1.014 51 I CB 1.586 39.620 38.000 0.057 0.000 1.242 51 I HN 0.679 nan 8.210 nan 0.000 0.430 52 Q N 3.003 122.408 119.800 -0.658 0.000 2.278 52 Q HA 0.622 4.962 4.340 -0.001 0.000 0.257 52 Q C 0.345 176.026 176.000 -0.532 0.000 0.928 52 Q CA -0.678 54.603 55.803 -0.869 0.000 0.932 52 Q CB 2.322 30.361 28.738 -1.165 0.000 1.221 52 Q HN 0.800 nan 8.270 nan 0.000 0.434 53 L N 0.684 121.640 121.223 -0.445 0.000 2.376 53 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 53 L C 0.469 177.189 176.870 -0.250 0.000 1.133 53 L CA 1.082 55.762 54.840 -0.267 0.000 0.816 53 L CB -0.116 41.827 42.059 -0.193 0.000 0.933 53 L HN 0.666 nan 8.230 nan 0.000 0.449 54 Q N 0.280 119.887 119.800 -0.322 0.000 2.372 54 Q HA 0.317 4.656 4.340 -0.001 0.000 0.273 54 Q C -2.365 173.458 176.000 -0.294 0.000 1.078 54 Q CA -2.012 53.643 55.803 -0.246 0.000 0.806 54 Q CB 2.123 30.742 28.738 -0.199 0.000 1.332 54 Q HN -0.180 nan 8.270 nan 0.000 0.435 55 P HA 0.089 nan 4.420 nan 0.000 0.220 55 P C 0.286 177.489 177.300 -0.161 0.000 1.806 55 P CA 0.074 63.048 63.100 -0.210 0.000 0.976 55 P CB -0.062 31.557 31.700 -0.135 0.000 1.952 56 L N -0.456 120.639 121.223 -0.213 0.000 2.042 56 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 56 L C 1.445 178.231 176.870 -0.140 0.000 1.076 56 L CA 1.511 56.215 54.840 -0.227 0.000 0.749 56 L CB -0.504 41.316 42.059 -0.398 0.000 0.893 56 L HN 0.244 nan 8.230 nan 0.000 0.432 57 Q N -0.116 119.651 119.800 -0.054 0.000 2.235 57 Q HA 0.223 4.562 4.340 -0.001 0.000 0.256 57 Q C -0.417 175.659 176.000 0.127 0.000 0.951 57 Q CA -0.886 54.994 55.803 0.129 0.000 0.890 57 Q CB 1.682 30.616 28.738 0.327 0.000 1.279 57 Q HN 0.020 nan 8.270 nan 0.000 0.444 58 E N 1.810 122.095 120.200 0.142 0.000 2.409 58 E HA -0.009 4.340 4.350 -0.001 0.000 0.257 58 E C -1.707 175.001 176.600 0.179 0.000 1.150 58 E CA -1.744 54.728 56.400 0.119 0.000 0.942 58 E CB -0.069 29.690 29.700 0.098 0.000 0.979 58 E HN 0.385 nan 8.360 nan 0.000 0.447 59 P HA -0.222 nan 4.420 nan 0.000 0.216 59 P C 0.712 178.124 177.300 0.186 0.000 1.157 59 P CA 1.818 65.031 63.100 0.189 0.000 0.880 59 P CB 0.291 32.064 31.700 0.121 0.000 0.791 60 E N -0.832 119.445 120.200 0.129 0.000 2.072 60 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 60 E C 2.168 178.831 176.600 0.106 0.000 0.985 60 E CA 1.293 57.750 56.400 0.096 0.000 0.801 60 E CB -1.537 28.206 29.700 0.071 0.000 0.750 60 E HN 0.108 nan 8.360 nan 0.000 0.452 61 S N 0.141 115.928 115.700 0.145 0.000 2.353 61 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 61 S C 1.512 176.235 174.600 0.205 0.000 1.035 61 S CA 1.376 59.677 58.200 0.168 0.000 1.025 61 S CB -0.581 62.740 63.200 0.201 0.000 0.902 61 S HN 0.635 nan 8.310 nan 0.000 0.440 62 W N 1.944 123.297 121.300 0.088 0.000 2.342 62 W HA -0.211 4.448 4.660 -0.001 0.000 0.297 62 W C 2.249 178.811 176.519 0.072 0.000 1.213 62 W CA 1.281 58.680 57.345 0.090 0.000 1.251 62 W CB -0.590 28.915 29.460 0.075 0.000 1.136 62 W HN 0.470 nan 8.180 nan 0.000 0.526 63 A N 1.013 123.761 122.820 -0.119 0.000 1.933 63 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 63 A C 2.012 179.463 177.584 -0.221 0.000 1.175 63 A CA 1.684 53.593 52.037 -0.213 0.000 0.628 63 A CB -0.798 18.177 19.000 -0.041 0.000 0.814 63 A HN 0.381 nan 8.150 nan 0.000 0.444 64 R N -1.194 119.233 120.500 -0.122 0.000 2.090 64 R HA -0.044 4.296 4.340 -0.001 0.000 0.228 64 R C 2.193 178.410 176.300 -0.138 0.000 1.110 64 R CA 1.630 57.677 56.100 -0.088 0.000 0.973 64 R CB -0.528 29.766 30.300 -0.011 0.000 0.869 64 R HN 0.503 nan 8.270 nan 0.000 0.440 65 T N 0.805 115.248 114.554 -0.186 0.000 2.777 65 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 65 T C 1.752 176.212 174.700 -0.400 0.000 1.040 65 T CA 1.062 63.040 62.100 -0.203 0.000 1.141 65 T CB -0.074 68.735 68.868 -0.099 0.000 0.868 65 T HN 0.291 nan 8.240 nan 0.000 0.444 66 Q N 0.505 119.868 119.800 -0.728 0.000 2.050 66 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 66 Q C 2.577 178.385 176.000 -0.320 0.000 0.980 66 Q CA 1.582 56.979 55.803 -0.676 0.000 0.840 66 Q CB -0.259 27.980 28.738 -0.832 0.000 0.898 66 Q HN 0.445 nan 8.270 nan 0.000 0.424 67 S N -0.771 114.780 115.700 -0.248 0.000 2.370 67 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 67 S C 1.810 176.350 174.600 -0.099 0.000 1.033 67 S CA 1.414 59.533 58.200 -0.134 0.000 1.011 67 S CB -0.558 62.584 63.200 -0.097 0.000 0.852 67 S HN 0.622 nan 8.310 nan 0.000 0.457 68 G N 1.288 110.024 108.800 -0.107 0.000 2.408 68 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.217 68 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.217 68 G C 1.400 176.249 174.900 -0.085 0.000 1.150 68 G CA 0.821 45.877 45.100 -0.073 0.000 0.776 68 G HN 0.525 nan 8.290 nan 0.000 0.542 69 L N -0.293 120.851 121.223 -0.133 0.000 2.056 69 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 69 L C 3.113 179.966 176.870 -0.028 0.000 1.078 69 L CA 1.176 55.944 54.840 -0.119 0.000 0.749 69 L CB -0.568 41.392 42.059 -0.164 0.000 0.901 69 L HN 0.232 nan 8.230 nan 0.000 0.433 70 Q N -0.369 119.395 119.800 -0.061 0.000 2.096 70 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 70 Q C 2.446 178.442 176.000 -0.006 0.000 0.982 70 Q CA 1.919 57.701 55.803 -0.036 0.000 0.850 70 Q CB -0.144 28.569 28.738 -0.041 0.000 0.901 70 Q HN 0.382 nan 8.270 nan 0.000 0.422 71 S N -0.185 115.514 115.700 -0.002 0.000 2.402 71 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 71 S C 1.549 176.164 174.600 0.025 0.000 1.021 71 S CA 0.912 59.118 58.200 0.010 0.000 0.974 71 S CB -0.293 62.911 63.200 0.007 0.000 0.800 71 S HN 0.458 nan 8.310 nan 0.000 0.484 72 Y N 2.345 122.599 120.300 -0.078 0.000 2.145 72 Y HA -0.068 4.481 4.550 -0.001 0.000 0.286 72 Y C 1.756 177.662 175.900 0.010 0.000 1.145 72 Y CA 1.288 59.346 58.100 -0.070 0.000 1.148 72 Y CB -0.483 37.871 38.460 -0.178 0.000 0.981 72 Y HN 0.131 nan 8.280 nan 0.000 0.507 73 L N -0.515 120.602 121.223 -0.176 0.000 2.046 73 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 73 L C 2.495 179.389 176.870 0.040 0.000 1.077 73 L CA 1.274 55.994 54.840 -0.200 0.000 0.747 73 L CB -0.771 41.157 42.059 -0.219 0.000 0.896 73 L HN 0.332 nan 8.230 nan 0.000 0.432 74 L N -0.205 121.041 121.223 0.038 0.000 2.012 74 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 74 L C 2.642 179.538 176.870 0.045 0.000 1.073 74 L CA 1.854 56.740 54.840 0.078 0.000 0.748 74 L CB -0.319 41.759 42.059 0.033 0.000 0.891 74 L HN 0.263 nan 8.230 nan 0.000 0.431 75 Q N -1.792 117.995 119.800 -0.022 0.000 2.172 75 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 75 Q C 2.112 178.079 176.000 -0.054 0.000 0.964 75 Q CA 1.570 57.340 55.803 -0.055 0.000 0.855 75 Q CB -0.334 28.362 28.738 -0.070 0.000 0.918 75 Q HN 0.566 nan 8.270 nan 0.000 0.444 76 F N 0.995 120.789 119.950 -0.260 0.000 2.069 76 F HA -0.285 4.241 4.527 -0.001 0.000 0.298 76 F C 2.208 178.045 175.800 0.063 0.000 1.113 76 F CA 2.128 60.001 58.000 -0.213 0.000 1.214 76 F CB -0.424 38.325 39.000 -0.420 0.000 0.978 76 F HN 0.146 nan 8.300 nan 0.000 0.474 77 H N -0.750 118.386 119.070 0.109 0.000 2.353 77 H HA -0.073 4.483 4.556 -0.001 0.000 0.300 77 H C 2.439 177.739 175.328 -0.047 0.000 1.090 77 H CA 0.867 56.989 56.048 0.125 0.000 1.327 77 H CB -0.614 29.308 29.762 0.267 0.000 1.383 77 H HN 0.452 nan 8.280 nan 0.000 0.508 78 G N 1.077 109.872 108.800 -0.008 0.000 2.446 78 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 78 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 78 G C 1.665 176.492 174.900 -0.123 0.000 1.168 78 G CA 0.898 45.930 45.100 -0.112 0.000 0.771 78 G HN 0.385 nan 8.290 nan 0.000 0.551 79 L N 0.788 121.916 121.223 -0.157 0.000 2.046 79 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 79 L C 2.915 179.672 176.870 -0.188 0.000 1.077 79 L CA 1.389 56.120 54.840 -0.181 0.000 0.747 79 L CB -0.466 41.452 42.059 -0.235 0.000 0.896 79 L HN 0.087 nan 8.230 nan 0.000 0.432 80 V N -0.075 119.663 119.914 -0.294 0.000 2.343 80 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 80 V C 2.719 178.707 176.094 -0.176 0.000 1.051 80 V CA 2.005 64.091 62.300 -0.357 0.000 1.036 80 V CB -0.711 30.698 31.823 -0.689 0.000 0.654 80 V HN 0.461 nan 8.190 nan 0.000 0.451 81 R N -0.665 119.763 120.500 -0.120 0.000 2.092 81 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 81 R C 2.233 178.526 176.300 -0.011 0.000 1.119 81 R CA 1.289 57.327 56.100 -0.103 0.000 0.970 81 R CB -0.467 29.736 30.300 -0.162 0.000 0.864 81 R HN 0.389 nan 8.270 nan 0.000 0.440 82 L N 0.724 121.938 121.223 -0.015 0.000 2.056 82 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 82 L C 2.075 178.985 176.870 0.067 0.000 1.078 82 L CA 1.445 56.309 54.840 0.041 0.000 0.749 82 L CB -0.202 41.896 42.059 0.064 0.000 0.901 82 L HN -0.132 nan 8.230 nan 0.000 0.433 83 V N -0.240 119.733 119.914 0.098 0.000 2.407 83 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 83 V C 2.585 178.648 176.094 -0.050 0.000 1.055 83 V CA 2.027 64.377 62.300 0.083 0.000 1.049 83 V CB -1.080 30.804 31.823 0.102 0.000 0.662 83 V HN 0.675 nan 8.190 nan 0.000 0.455 84 H N 0.124 119.141 119.070 -0.089 0.000 2.326 84 H HA -0.191 4.364 4.556 -0.001 0.000 0.301 84 H C 2.408 177.689 175.328 -0.078 0.000 1.081 84 H CA 2.103 58.121 56.048 -0.049 0.000 1.334 84 H CB 0.154 29.945 29.762 0.048 0.000 1.385 84 H HN 0.499 nan 8.280 nan 0.000 0.504 85 Q N -0.037 119.732 119.800 -0.051 0.000 2.096 85 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 85 Q C 1.875 177.739 176.000 -0.227 0.000 0.982 85 Q CA 1.820 57.553 55.803 -0.117 0.000 0.850 85 Q CB 0.258 28.984 28.738 -0.019 0.000 0.901 85 Q HN 0.436 nan 8.270 nan 0.000 0.422 86 E N -0.650 119.355 120.200 -0.325 0.000 2.250 86 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 86 E C 1.357 177.657 176.600 -0.500 0.000 0.986 86 E CA 0.562 56.656 56.400 -0.510 0.000 0.849 86 E CB 0.482 29.561 29.700 -1.034 0.000 0.797 86 E HN 0.237 nan 8.360 nan 0.000 0.482 87 R N -0.338 119.906 120.500 -0.427 0.000 2.541 87 R HA 0.157 4.497 4.340 -0.001 0.000 0.332 87 R C -0.447 175.730 176.300 -0.204 0.000 0.951 87 R CA 0.019 55.945 56.100 -0.291 0.000 1.136 87 R CB 0.592 30.742 30.300 -0.251 0.000 1.449 87 R HN -0.072 nan 8.270 nan 0.000 0.531 88 T N 1.807 116.210 114.554 -0.252 0.000 0.709 88 T HA -0.150 4.200 4.350 -0.001 0.000 0.756 88 T C -0.429 174.224 174.700 -0.079 0.000 0.989 88 T CA 0.402 62.370 62.100 -0.221 0.000 3.990 88 T CB -0.544 68.226 68.868 -0.163 0.000 2.255 88 T HN 0.116 nan 8.240 nan 0.000 0.391 89 L N 1.972 123.234 121.223 0.066 0.000 2.331 89 L HA 0.774 5.113 4.340 -0.001 0.000 0.275 89 L C 0.718 177.512 176.870 -0.126 0.000 1.022 89 L CA -1.107 53.660 54.840 -0.123 0.000 0.812 89 L CB 1.704 43.529 42.059 -0.390 0.000 1.257 89 L HN 0.806 nan 8.230 nan 0.000 0.435 90 A N 2.801 125.472 122.820 -0.248 0.000 2.343 90 A HA 0.597 4.917 4.320 -0.001 0.000 0.305 90 A C -0.827 176.586 177.584 -0.286 0.000 1.308 90 A CA -0.159 51.792 52.037 -0.143 0.000 0.949 90 A CB -0.432 18.511 19.000 -0.096 0.000 1.148 90 A HN 0.450 nan 8.150 nan 0.000 0.545 91 F N 3.106 123.028 119.950 -0.046 0.000 2.440 91 F HA 0.543 5.069 4.527 -0.001 0.000 0.328 91 F C -1.194 174.582 175.800 -0.041 0.000 1.070 91 F CA -1.780 56.175 58.000 -0.076 0.000 1.011 91 F CB 0.870 39.804 39.000 -0.109 0.000 1.226 91 F HN 0.456 nan 8.300 nan 0.000 0.491 92 P HA 0.470 nan 4.420 nan 0.000 0.274 92 P C -1.538 175.766 177.300 0.007 0.000 1.246 92 P CA -0.312 62.855 63.100 0.113 0.000 0.795 92 P CB 1.284 33.008 31.700 0.040 0.000 1.006 93 L N -2.500 118.697 121.223 -0.044 0.000 2.465 93 L HA 0.737 5.076 4.340 -0.001 0.000 0.257 93 L C -0.779 176.137 176.870 0.077 0.000 0.988 93 L CA -0.534 54.267 54.840 -0.064 0.000 0.827 93 L CB 1.370 43.246 42.059 -0.304 0.000 1.397 93 L HN 0.187 nan 8.230 nan 0.000 0.410 94 T N 2.447 117.077 114.554 0.126 0.000 2.824 94 T HA 0.770 5.119 4.350 -0.001 0.000 0.282 94 T C -0.354 174.449 174.700 0.173 0.000 0.993 94 T CA -0.100 62.140 62.100 0.233 0.000 0.967 94 T CB 1.081 70.105 68.868 0.259 0.000 0.960 94 T HN 0.547 nan 8.240 nan 0.000 0.441 95 I N 2.606 123.339 120.570 0.273 0.000 2.474 95 I HA 0.551 4.720 4.170 -0.001 0.000 0.294 95 I C 0.133 176.418 176.117 0.280 0.000 1.005 95 I CA -0.964 60.496 61.300 0.266 0.000 1.113 95 I CB 2.023 40.274 38.000 0.419 0.000 1.289 95 I HN 0.314 nan 8.210 nan 0.000 0.436 96 R N 5.358 126.002 120.500 0.241 0.000 2.439 96 R HA 0.611 4.951 4.340 -0.001 0.000 0.310 96 R C -1.773 174.686 176.300 0.266 0.000 0.955 96 R CA -0.332 55.895 56.100 0.211 0.000 0.853 96 R CB 1.388 31.784 30.300 0.159 0.000 1.171 96 R HN 0.712 nan 8.270 nan 0.000 0.449 97 C N 5.392 124.824 119.300 0.221 0.000 2.281 97 C HA 0.486 4.945 4.460 -0.001 0.000 0.323 97 C C -0.914 174.128 174.990 0.087 0.000 1.270 97 C CA -0.807 58.327 59.018 0.194 0.000 1.559 97 C CB 0.077 27.906 27.740 0.149 0.000 2.239 97 C HN 0.722 nan 8.230 nan 0.000 0.488 98 F N 6.392 126.306 119.950 -0.060 0.000 2.427 98 F HA 0.827 5.354 4.527 -0.001 0.000 0.348 98 F C -0.530 175.221 175.800 -0.082 0.000 1.125 98 F CA -1.269 56.714 58.000 -0.029 0.000 0.989 98 F CB 0.534 39.593 39.000 0.099 0.000 1.165 98 F HN 0.647 nan 8.300 nan 0.000 0.442 99 L N 3.699 124.527 121.223 -0.658 0.000 2.502 99 L HA 1.161 5.501 4.340 -0.001 0.000 0.253 99 L C -0.466 175.584 176.870 -1.366 0.000 1.070 99 L CA -0.781 53.373 54.840 -1.144 0.000 0.871 99 L CB 1.904 43.307 42.059 -1.093 0.000 1.487 99 L HN 0.863 nan 8.230 nan 0.000 0.408 100 G N -0.933 106.890 108.800 -1.628 0.000 2.345 100 G HA2 0.457 4.416 3.960 -0.001 0.000 0.285 100 G HA3 0.457 4.416 3.960 -0.001 0.000 0.285 100 G C -1.516 172.924 174.900 -0.767 0.000 1.297 100 G CA -0.159 44.363 45.100 -0.963 0.000 0.875 100 G HN 1.591 nan 8.290 nan 0.000 0.506 101 c N -1.323 117.131 118.600 -0.245 0.000 2.994 101 c HA 0.974 5.543 4.570 -0.001 0.000 0.305 101 c C -0.793 173.374 174.090 0.128 0.000 1.251 101 c CA -1.012 55.270 56.329 -0.078 0.000 1.478 101 c CB 1.179 43.618 42.510 -0.118 0.000 1.922 101 c HN 1.073 nan 8.230 nan 0.000 0.472 102 E N 1.519 121.825 120.200 0.177 0.000 2.331 102 E HA 0.544 4.894 4.350 -0.001 0.000 0.275 102 E C -1.539 175.142 176.600 0.134 0.000 0.895 102 E CA -0.729 55.785 56.400 0.190 0.000 0.753 102 E CB 2.135 32.010 29.700 0.291 0.000 1.216 102 E HN 0.648 nan 8.360 nan 0.000 0.434 103 L N 3.046 124.323 121.223 0.090 0.000 2.287 103 L HA 0.360 4.700 4.340 -0.001 0.000 0.280 103 L C -2.298 174.608 176.870 0.060 0.000 1.055 103 L CA -2.020 52.859 54.840 0.064 0.000 0.863 103 L CB 0.174 42.258 42.059 0.041 0.000 1.245 103 L HN 0.197 nan 8.230 nan 0.000 0.432 104 P HA 0.061 nan 4.420 nan 0.000 0.264 104 P C -1.881 175.434 177.300 0.026 0.000 1.183 104 P CA -0.844 62.282 63.100 0.043 0.000 0.763 104 P CB 0.219 31.941 31.700 0.036 0.000 0.807 105 P HA -0.184 nan 4.420 nan 0.000 0.217 105 P C 0.256 177.560 177.300 0.008 0.000 1.151 105 P CA 1.613 64.720 63.100 0.011 0.000 0.849 105 P CB 0.076 31.780 31.700 0.006 0.000 0.787 106 E N -1.039 119.165 120.200 0.006 0.000 2.869 106 E HA 0.312 4.661 4.350 -0.001 0.000 0.207 106 E C 0.625 177.229 176.600 0.006 0.000 0.986 106 E CA -0.352 56.050 56.400 0.004 0.000 1.131 106 E CB 0.616 30.316 29.700 0.000 0.000 1.098 106 E HN 0.120 nan 8.360 nan 0.000 0.459 107 G N -0.020 108.787 108.800 0.012 0.000 2.461 107 G HA2 0.280 4.240 3.960 -0.001 0.000 0.329 107 G HA3 0.280 4.240 3.960 -0.001 0.000 0.329 107 G C 0.328 175.237 174.900 0.015 0.000 1.170 107 G CA -0.415 44.695 45.100 0.016 0.000 0.935 107 G HN 0.015 nan 8.290 nan 0.000 0.492 108 S N -0.783 114.926 115.700 0.015 0.000 2.578 108 S HA 0.311 4.780 4.470 -0.001 0.000 0.231 108 S C 0.572 175.180 174.600 0.014 0.000 0.994 108 S CA -0.263 57.944 58.200 0.012 0.000 0.956 108 S CB 0.148 63.352 63.200 0.008 0.000 0.870 108 S HN 0.587 nan 8.310 nan 0.000 0.494 109 R N 0.734 121.248 120.500 0.023 0.000 2.664 109 R HA 0.573 4.913 4.340 -0.001 0.000 0.266 109 R C -1.656 174.671 176.300 0.046 0.000 1.046 109 R CA -0.464 55.651 56.100 0.026 0.000 0.885 109 R CB 1.185 31.500 30.300 0.024 0.000 1.254 109 R HN 0.182 nan 8.270 nan 0.000 0.465 110 A N 1.802 124.646 122.820 0.041 0.000 2.407 110 A HA 0.221 4.541 4.320 -0.001 0.000 0.248 110 A C -0.676 176.968 177.584 0.101 0.000 1.082 110 A CA 0.014 52.088 52.037 0.061 0.000 0.785 110 A CB 0.179 19.193 19.000 0.023 0.000 1.020 110 A HN 0.717 nan 8.150 nan 0.000 0.489 111 H N 0.840 119.942 119.070 0.053 0.000 2.488 111 H HA 0.556 5.112 4.556 -0.001 0.000 0.322 111 H C -0.484 174.914 175.328 0.117 0.000 1.078 111 H CA -0.030 56.066 56.048 0.080 0.000 1.260 111 H CB 1.149 30.970 29.762 0.098 0.000 1.425 111 H HN 0.684 nan 8.280 nan 0.000 0.471 112 V N 3.490 123.141 119.914 -0.438 0.000 3.001 112 V HA 0.814 4.934 4.120 -0.001 0.000 0.314 112 V C -1.057 174.834 176.094 -0.338 0.000 1.099 112 V CA -0.872 61.213 62.300 -0.359 0.000 0.989 112 V CB 1.509 33.203 31.823 -0.214 0.000 1.040 112 V HN 0.820 nan 8.190 nan 0.000 0.434 113 F N 0.519 120.274 119.950 -0.325 0.000 2.741 113 F HA 0.911 5.437 4.527 -0.001 0.000 0.313 113 F C -1.783 173.996 175.800 -0.034 0.000 1.153 113 F CA -1.369 56.511 58.000 -0.199 0.000 0.931 113 F CB 1.897 40.738 39.000 -0.265 0.000 1.335 113 F HN 0.682 nan 8.300 nan 0.000 0.460 114 F N 1.427 121.416 119.950 0.064 0.000 3.055 114 F HA 0.441 4.968 4.527 -0.001 0.000 0.358 114 F C -1.661 174.277 175.800 0.229 0.000 1.262 114 F CA -0.657 57.371 58.000 0.047 0.000 1.172 114 F CB 1.488 40.460 39.000 -0.046 0.000 1.503 114 F HN 0.676 nan 8.300 nan 0.000 0.621 115 E N 4.621 125.173 120.200 0.587 0.000 2.212 115 E HA 0.741 5.091 4.350 -0.001 0.000 0.268 115 E C -1.379 175.576 176.600 0.592 0.000 0.902 115 E CA -1.220 55.512 56.400 0.554 0.000 0.779 115 E CB 3.230 33.187 29.700 0.429 0.000 1.172 115 E HN 0.256 nan 8.360 nan 0.000 0.409 116 V N 1.476 121.735 119.914 0.575 0.000 2.531 116 V HA 0.678 4.798 4.120 -0.001 0.000 0.301 116 V C -0.499 175.856 176.094 0.436 0.000 1.034 116 V CA -0.718 61.903 62.300 0.534 0.000 0.865 116 V CB 1.538 33.721 31.823 0.600 0.000 0.995 116 V HN 0.809 nan 8.190 nan 0.000 0.424 117 A N 4.181 127.201 122.820 0.332 0.000 2.365 117 A HA 0.931 5.250 4.320 -0.001 0.000 0.318 117 A C -1.059 176.606 177.584 0.135 0.000 1.091 117 A CA -0.634 51.548 52.037 0.243 0.000 0.763 117 A CB 1.940 21.054 19.000 0.190 0.000 1.248 117 A HN 0.677 nan 8.150 nan 0.000 0.442 118 V N 2.674 122.613 119.914 0.040 0.000 2.444 118 V HA 0.339 4.458 4.120 -0.001 0.000 0.294 118 V C -0.167 175.905 176.094 -0.036 0.000 1.022 118 V CA -0.602 61.632 62.300 -0.111 0.000 0.850 118 V CB 1.221 32.766 31.823 -0.465 0.000 0.992 118 V HN 0.999 nan 8.190 nan 0.000 0.426 119 N N 3.938 122.635 118.700 -0.005 0.000 2.727 119 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 119 N C 1.147 176.683 175.510 0.042 0.000 1.048 119 N CA 1.759 54.824 53.050 0.025 0.000 0.714 119 N CB -1.045 37.440 38.487 -0.004 0.000 0.959 119 N HN 1.533 nan 8.380 nan 0.000 0.544 120 G N -2.774 106.062 108.800 0.059 0.000 2.162 120 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 120 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 120 G C 0.009 174.951 174.900 0.070 0.000 0.976 120 G CA 0.604 45.741 45.100 0.062 0.000 0.655 120 G HN 0.614 nan 8.290 nan 0.000 0.533 121 S N -0.130 115.619 115.700 0.082 0.000 2.513 121 S HA 0.695 5.164 4.470 -0.001 0.000 0.299 121 S C 0.370 175.064 174.600 0.157 0.000 1.087 121 S CA -0.182 58.080 58.200 0.102 0.000 1.012 121 S CB 1.831 65.086 63.200 0.091 0.000 1.044 121 S HN 0.548 nan 8.310 nan 0.000 0.485 122 S N 1.792 117.589 115.700 0.162 0.000 2.558 122 S HA 0.136 4.605 4.470 -0.001 0.000 0.293 122 S C -0.056 174.715 174.600 0.284 0.000 1.292 122 S CA 0.075 58.399 58.200 0.206 0.000 1.063 122 S CB 0.047 63.341 63.200 0.156 0.000 0.831 122 S HN 0.682 nan 8.310 nan 0.000 0.499 123 F N 3.302 123.325 119.950 0.122 0.000 2.102 123 F HA 0.453 4.979 4.527 -0.001 0.000 0.245 123 F C 0.096 175.972 175.800 0.126 0.000 1.049 123 F CA 0.394 58.453 58.000 0.100 0.000 1.227 123 F CB -0.010 39.043 39.000 0.088 0.000 1.527 123 F HN 0.456 nan 8.300 nan 0.000 0.624 124 V N 0.084 120.100 119.914 0.169 0.000 3.130 124 V HA 0.856 4.975 4.120 -0.001 0.000 0.310 124 V C -1.038 175.301 176.094 0.409 0.000 1.158 124 V CA -0.272 62.108 62.300 0.132 0.000 1.029 124 V CB 1.135 32.941 31.823 -0.028 0.000 1.057 124 V HN 0.614 nan 8.190 nan 0.000 0.436 125 S N 1.749 117.719 115.700 0.449 0.000 2.564 125 S HA 0.790 5.259 4.470 -0.001 0.000 0.274 125 S C -1.203 173.587 174.600 0.317 0.000 1.124 125 S CA -0.502 57.966 58.200 0.446 0.000 0.869 125 S CB 1.908 65.282 63.200 0.291 0.000 1.105 125 S HN 1.265 nan 8.310 nan 0.000 0.472 126 F N 1.980 121.759 119.950 -0.287 0.000 2.384 126 F HA 0.547 5.073 4.527 -0.001 0.000 0.338 126 F C 0.635 176.227 175.800 -0.347 0.000 1.103 126 F CA -1.113 56.398 58.000 -0.814 0.000 1.157 126 F CB 1.134 39.382 39.000 -1.254 0.000 1.167 126 F HN 0.653 nan 8.300 nan 0.000 0.529 127 R N 6.883 127.010 120.500 -0.622 0.000 2.423 127 R HA 0.220 4.560 4.340 -0.001 0.000 0.293 127 R C -2.106 173.646 176.300 -0.913 0.000 1.196 127 R CA -1.464 54.354 56.100 -0.470 0.000 1.262 127 R CB 0.712 30.839 30.300 -0.288 0.000 1.116 127 R HN 0.402 nan 8.270 nan 0.000 0.566 128 P HA -0.271 nan 4.420 nan 0.000 0.216 128 P C 1.199 178.172 177.300 -0.545 0.000 1.153 128 P CA 1.267 63.784 63.100 -0.973 0.000 0.858 128 P CB 0.286 31.783 31.700 -0.338 0.000 0.789 129 E N 0.041 120.045 120.200 -0.327 0.000 2.118 129 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 129 E C 1.587 178.091 176.600 -0.160 0.000 0.992 129 E CA 1.365 57.658 56.400 -0.179 0.000 0.804 129 E CB -0.920 28.710 29.700 -0.116 0.000 0.741 129 E HN 0.227 nan 8.360 nan 0.000 0.458 130 R N 0.311 120.676 120.500 -0.225 0.000 2.334 130 R HA 0.319 4.658 4.340 -0.001 0.000 0.216 130 R C 0.628 176.813 176.300 -0.192 0.000 0.905 130 R CA 0.439 56.451 56.100 -0.148 0.000 1.064 130 R CB -0.013 30.210 30.300 -0.128 0.000 1.046 130 R HN 0.280 nan 8.270 nan 0.000 0.508 131 A N 1.279 123.852 122.820 -0.412 0.000 2.687 131 A HA -0.191 4.128 4.320 -0.001 0.000 0.299 131 A C -0.133 177.268 177.584 -0.306 0.000 1.497 131 A CA 0.746 52.511 52.037 -0.453 0.000 0.751 131 A CB -2.073 16.850 19.000 -0.128 0.000 1.048 131 A HN 0.239 nan 8.150 nan 0.000 0.464 132 L N -2.148 118.805 121.223 -0.450 0.000 2.354 132 L HA 0.779 5.118 4.340 -0.001 0.000 0.269 132 L C 0.034 176.850 176.870 -0.091 0.000 1.005 132 L CA -0.959 53.806 54.840 -0.124 0.000 0.819 132 L CB 1.533 43.539 42.059 -0.088 0.000 1.311 132 L HN 0.445 nan 8.230 nan 0.000 0.423 133 W N 1.538 122.898 121.300 0.099 0.000 2.512 133 W HA 0.568 5.227 4.660 -0.002 0.000 0.335 133 W C -0.237 176.295 176.519 0.021 0.000 1.088 133 W CA -0.238 57.178 57.345 0.118 0.000 1.236 133 W CB 1.440 30.945 29.460 0.075 0.000 1.307 133 W HN 0.377 nan 8.180 nan 0.000 0.567 134 Q N 1.578 121.548 119.800 0.283 0.000 2.433 134 Q HA 0.867 5.206 4.340 -0.001 0.000 0.279 134 Q C -0.961 175.099 176.000 0.099 0.000 1.105 134 Q CA -1.227 54.658 55.803 0.136 0.000 0.815 134 Q CB 2.001 30.789 28.738 0.084 0.000 1.403 134 Q HN 0.483 nan 8.270 nan 0.000 0.435 135 A N 1.121 123.952 122.820 0.018 0.000 2.340 135 A HA 0.313 4.633 4.320 -0.001 0.000 0.268 135 A C -0.393 177.195 177.584 0.007 0.000 1.100 135 A CA -0.380 51.628 52.037 -0.049 0.000 0.803 135 A CB 0.298 19.253 19.000 -0.075 0.000 1.043 135 A HN 0.800 nan 8.150 nan 0.000 0.488 136 D N 0.335 120.743 120.400 0.013 0.000 2.479 136 D HA 0.145 4.784 4.640 -0.001 0.000 0.218 136 D C 0.192 176.527 176.300 0.059 0.000 1.177 136 D CA 0.489 54.527 54.000 0.064 0.000 0.830 136 D CB 0.694 41.565 40.800 0.119 0.000 1.014 136 D HN 0.487 nan 8.370 nan 0.000 0.503 137 T N -0.344 114.227 114.554 0.028 0.000 2.929 137 T HA 0.137 4.487 4.350 -0.001 0.000 0.284 137 T C 0.989 175.707 174.700 0.030 0.000 1.014 137 T CA -0.281 61.845 62.100 0.044 0.000 1.051 137 T CB 2.108 71.007 68.868 0.051 0.000 1.028 137 T HN -0.176 nan 8.240 nan 0.000 0.485 138 Q N 1.470 121.292 119.800 0.037 0.000 2.230 138 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 138 Q C 0.156 176.169 176.000 0.022 0.000 0.963 138 Q CA 0.760 56.580 55.803 0.028 0.000 0.866 138 Q CB 0.324 29.080 28.738 0.030 0.000 0.931 138 Q HN 0.491 nan 8.270 nan 0.000 0.452 139 V N 0.141 120.070 119.914 0.024 0.000 2.881 139 V HA 0.248 4.368 4.120 -0.001 0.000 0.316 139 V C 0.037 176.139 176.094 0.014 0.000 1.070 139 V CA -0.752 61.560 62.300 0.020 0.000 0.976 139 V CB 1.923 33.761 31.823 0.024 0.000 1.038 139 V HN 0.039 nan 8.190 nan 0.000 0.446 140 T N 2.923 117.484 114.554 0.011 0.000 2.904 140 T HA 0.531 4.881 4.350 -0.001 0.000 0.290 140 T C -0.003 174.706 174.700 0.015 0.000 1.018 140 T CA -0.179 61.925 62.100 0.006 0.000 1.075 140 T CB 1.037 69.909 68.868 0.006 0.000 0.986 140 T HN 1.004 nan 8.240 nan 0.000 0.523 141 S N 0.425 116.135 115.700 0.018 0.000 2.556 141 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 141 S C 1.213 175.837 174.600 0.039 0.000 1.135 141 S CA -0.420 57.800 58.200 0.032 0.000 0.858 141 S CB 1.403 64.635 63.200 0.054 0.000 1.114 141 S HN 0.698 nan 8.310 nan 0.000 0.468 142 G N 0.924 109.747 108.800 0.037 0.000 2.422 142 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.218 142 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.218 142 G C 1.134 176.087 174.900 0.088 0.000 1.146 142 G CA 1.124 46.252 45.100 0.047 0.000 0.769 142 G HN 0.716 nan 8.290 nan 0.000 0.547 143 V N 0.494 120.458 119.914 0.083 0.000 2.261 143 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 143 V C 3.035 179.237 176.094 0.180 0.000 1.047 143 V CA 1.597 63.980 62.300 0.139 0.000 1.015 143 V CB -0.507 31.393 31.823 0.129 0.000 0.642 143 V HN 0.248 nan 8.190 nan 0.000 0.446 144 V N -0.227 119.751 119.914 0.107 0.000 2.287 144 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 144 V C 2.576 178.620 176.094 -0.084 0.000 1.053 144 V CA 2.687 64.926 62.300 -0.102 0.000 1.027 144 V CB -1.070 30.651 31.823 -0.170 0.000 0.646 144 V HN 0.609 nan 8.190 nan 0.000 0.447 145 T N -0.069 114.482 114.554 -0.005 0.000 2.708 145 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 145 T C 1.685 176.396 174.700 0.018 0.000 1.037 145 T CA 2.081 64.182 62.100 0.002 0.000 1.146 145 T CB -0.407 68.481 68.868 0.034 0.000 0.865 145 T HN 0.450 nan 8.240 nan 0.000 0.435 146 F N 1.863 121.790 119.950 -0.038 0.000 2.134 146 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 146 F C 2.486 178.256 175.800 -0.051 0.000 1.097 146 F CA 1.354 59.334 58.000 -0.034 0.000 1.264 146 F CB -0.804 38.180 39.000 -0.027 0.000 1.001 146 F HN 0.065 nan 8.300 nan 0.000 0.479 147 T N 1.469 116.011 114.554 -0.019 0.000 2.684 147 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 147 T C 2.169 176.703 174.700 -0.278 0.000 1.036 147 T CA 1.867 63.886 62.100 -0.135 0.000 1.148 147 T CB -0.570 68.302 68.868 0.006 0.000 0.863 147 T HN 0.239 nan 8.240 nan 0.000 0.436 148 L N 0.698 121.784 121.223 -0.229 0.000 2.046 148 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 148 L C 2.952 179.717 176.870 -0.175 0.000 1.077 148 L CA 1.365 56.091 54.840 -0.190 0.000 0.747 148 L CB -0.597 41.395 42.059 -0.113 0.000 0.896 148 L HN 0.341 nan 8.230 nan 0.000 0.432 149 Q N -0.640 119.033 119.800 -0.212 0.000 2.096 149 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 149 Q C 2.311 178.164 176.000 -0.245 0.000 0.982 149 Q CA 1.323 56.996 55.803 -0.217 0.000 0.850 149 Q CB -0.107 28.476 28.738 -0.259 0.000 0.901 149 Q HN 0.506 nan 8.270 nan 0.000 0.422 150 Q N 0.455 120.027 119.800 -0.381 0.000 2.049 150 Q HA -0.055 4.285 4.340 -0.001 0.000 0.198 150 Q C 2.292 178.227 176.000 -0.107 0.000 0.971 150 Q CA 0.992 56.651 55.803 -0.240 0.000 0.833 150 Q CB -0.314 28.195 28.738 -0.381 0.000 0.896 150 Q HN 0.417 nan 8.270 nan 0.000 0.434 151 L N 1.145 122.220 121.223 -0.247 0.000 2.042 151 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 151 L C 1.576 178.443 176.870 -0.005 0.000 1.076 151 L CA 1.002 55.663 54.840 -0.299 0.000 0.749 151 L CB -0.370 41.197 42.059 -0.820 0.000 0.893 151 L HN 0.213 nan 8.230 nan 0.000 0.432 152 N N -0.609 118.100 118.700 0.014 0.000 2.398 152 N HA 0.058 4.798 4.740 -0.001 0.000 0.188 152 N C 1.380 176.881 175.510 -0.014 0.000 1.122 152 N CA 0.796 53.888 53.050 0.071 0.000 0.866 152 N CB 0.436 38.961 38.487 0.064 0.000 0.970 152 N HN 0.276 nan 8.380 nan 0.000 0.462 153 A N 0.105 122.898 122.820 -0.045 0.000 1.864 153 A HA 0.093 4.413 4.320 -0.001 0.000 0.213 153 A C 0.258 177.675 177.584 -0.278 0.000 1.266 153 A CA 0.434 52.357 52.037 -0.190 0.000 0.612 153 A CB -0.643 18.187 19.000 -0.284 0.000 0.940 153 A HN 0.140 nan 8.150 nan 0.000 0.463 154 Y N 1.018 121.296 120.300 -0.037 0.000 2.397 154 Y HA 0.107 4.657 4.550 -0.000 0.000 0.335 154 Y C 1.464 177.367 175.900 0.005 0.000 1.213 154 Y CA 0.319 58.415 58.100 -0.007 0.000 1.391 154 Y CB 0.197 38.645 38.460 -0.020 0.000 1.293 154 Y HN 0.353 nan 8.280 nan 0.000 0.557 155 N N 1.032 119.845 118.700 0.188 0.000 2.381 155 N HA -0.127 4.612 4.740 -0.001 0.000 0.182 155 N C 1.496 177.118 175.510 0.187 0.000 1.025 155 N CA 0.470 53.657 53.050 0.228 0.000 0.888 155 N CB 0.092 38.752 38.487 0.287 0.000 0.965 155 N HN 0.598 nan 8.380 nan 0.000 0.438 156 R N 0.556 121.161 120.500 0.174 0.000 2.060 156 R HA -0.044 4.295 4.340 -0.001 0.000 0.225 156 R C 2.273 178.632 176.300 0.097 0.000 1.155 156 R CA 1.771 57.947 56.100 0.126 0.000 0.930 156 R CB -1.037 29.317 30.300 0.089 0.000 0.829 156 R HN 0.286 nan 8.270 nan 0.000 0.433 157 T N -0.422 114.184 114.554 0.086 0.000 3.118 157 T HA -0.062 4.288 4.350 -0.001 0.000 0.269 157 T C 1.494 176.297 174.700 0.172 0.000 1.166 157 T CA 0.920 63.072 62.100 0.087 0.000 1.073 157 T CB -0.102 68.774 68.868 0.014 0.000 0.884 157 T HN 0.218 nan 8.240 nan 0.000 0.550 158 R N -0.810 119.727 120.500 0.063 0.000 2.171 158 R HA 0.295 4.635 4.340 -0.001 0.000 0.171 158 R C 1.933 178.207 176.300 -0.042 0.000 1.662 158 R CA 0.174 56.251 56.100 -0.038 0.000 1.323 158 R CB -0.299 29.699 30.300 -0.503 0.000 1.180 158 R HN 0.371 nan 8.270 nan 0.000 0.474 159 Y N 1.765 122.176 120.300 0.186 0.000 2.263 159 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 159 Y C 2.217 178.204 175.900 0.146 0.000 1.130 159 Y CA 0.984 59.171 58.100 0.146 0.000 1.179 159 Y CB 0.015 38.534 38.460 0.098 0.000 0.998 159 Y HN 0.200 nan 8.280 nan 0.000 0.532 160 E N 0.055 120.406 120.200 0.252 0.000 2.106 160 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 160 E C 1.942 178.664 176.600 0.204 0.000 0.984 160 E CA 1.060 57.581 56.400 0.201 0.000 0.806 160 E CB -0.201 29.592 29.700 0.155 0.000 0.750 160 E HN 0.285 nan 8.360 nan 0.000 0.458 161 L N 1.204 122.527 121.223 0.166 0.000 2.093 161 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 161 L C 2.344 179.393 176.870 0.299 0.000 1.085 161 L CA 1.631 56.556 54.840 0.142 0.000 0.755 161 L CB -0.266 41.690 42.059 -0.170 0.000 0.904 161 L HN -0.084 nan 8.230 nan 0.000 0.435 162 R N -0.447 120.271 120.500 0.364 0.000 2.081 162 R HA -0.229 4.111 4.340 -0.001 0.000 0.235 162 R C 2.292 178.711 176.300 0.199 0.000 1.131 162 R CA 1.950 58.239 56.100 0.314 0.000 0.960 162 R CB -0.350 30.085 30.300 0.225 0.000 0.856 162 R HN 0.563 nan 8.270 nan 0.000 0.436 163 E N -0.577 119.745 120.200 0.202 0.000 2.072 163 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 163 E C 1.681 178.360 176.600 0.132 0.000 0.985 163 E CA 1.226 57.714 56.400 0.145 0.000 0.801 163 E CB -0.208 29.583 29.700 0.152 0.000 0.750 163 E HN 0.392 nan 8.360 nan 0.000 0.452 164 F N 1.132 121.114 119.950 0.053 0.000 2.095 164 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 164 F C 1.771 177.565 175.800 -0.010 0.000 1.104 164 F CA 1.498 59.505 58.000 0.012 0.000 1.232 164 F CB -0.169 38.826 39.000 -0.007 0.000 0.987 164 F HN -0.001 nan 8.300 nan 0.000 0.475 165 L N -0.243 120.962 121.223 -0.030 0.000 2.044 165 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 165 L C 2.482 179.255 176.870 -0.161 0.000 1.075 165 L CA 1.263 56.006 54.840 -0.161 0.000 0.747 165 L CB -0.713 41.354 42.059 0.014 0.000 0.903 165 L HN 0.079 nan 8.230 nan 0.000 0.435 166 E N -0.176 119.985 120.200 -0.064 0.000 2.158 166 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 166 E C 1.096 177.663 176.600 -0.055 0.000 0.982 166 E CA 0.892 57.259 56.400 -0.054 0.000 0.823 166 E CB 0.153 29.842 29.700 -0.019 0.000 0.766 166 E HN 0.544 nan 8.360 nan 0.000 0.468 167 D N -0.294 120.073 120.400 -0.056 0.000 2.943 167 D HA 0.021 4.660 4.640 -0.001 0.000 0.282 167 D C 1.957 178.214 176.300 -0.072 0.000 1.148 167 D CA 0.854 54.829 54.000 -0.041 0.000 1.006 167 D CB -0.483 40.315 40.800 -0.003 0.000 1.168 167 D HN -0.048 nan 8.370 nan 0.000 0.450 168 T N 1.097 115.584 114.554 -0.111 0.000 2.652 168 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 168 T C 2.157 176.734 174.700 -0.204 0.000 1.039 168 T CA 1.314 63.330 62.100 -0.141 0.000 1.153 168 T CB -0.743 68.022 68.868 -0.173 0.000 0.863 168 T HN 0.199 nan 8.240 nan 0.000 0.428 169 c N 1.128 119.465 118.600 -0.438 0.000 2.432 169 c HA -0.047 4.522 4.570 -0.001 0.000 0.277 169 c C 2.832 176.863 174.090 -0.098 0.000 1.249 169 c CA 0.625 56.736 56.329 -0.364 0.000 1.725 169 c CB -1.256 40.952 42.510 -0.503 0.000 2.028 169 c HN 0.396 nan 8.230 nan 0.000 0.477 170 V N 0.353 120.209 119.914 -0.097 0.000 2.307 170 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 170 V C 2.492 178.588 176.094 0.003 0.000 1.045 170 V CA 2.276 64.558 62.300 -0.030 0.000 1.024 170 V CB -0.884 30.916 31.823 -0.038 0.000 0.651 170 V HN 0.607 nan 8.190 nan 0.000 0.449 171 Q N -1.358 118.441 119.800 -0.002 0.000 2.124 171 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 171 Q C 2.136 178.146 176.000 0.015 0.000 0.977 171 Q CA 2.259 58.061 55.803 -0.002 0.000 0.850 171 Q CB -0.327 28.412 28.738 0.001 0.000 0.901 171 Q HN 0.789 nan 8.270 nan 0.000 0.429 172 Y N 0.390 120.672 120.300 -0.031 0.000 2.145 172 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 172 Y C 2.089 178.037 175.900 0.078 0.000 1.145 172 Y CA 1.383 59.523 58.100 0.066 0.000 1.148 172 Y CB -0.099 38.407 38.460 0.078 0.000 0.981 172 Y HN -0.132 nan 8.280 nan 0.000 0.507 173 V N 0.717 120.768 119.914 0.228 0.000 2.295 173 V HA -0.343 3.776 4.120 -0.001 0.000 0.246 173 V C 2.310 178.415 176.094 0.018 0.000 1.049 173 V CA 2.234 64.622 62.300 0.146 0.000 1.024 173 V CB -0.726 31.163 31.823 0.110 0.000 0.648 173 V HN 0.476 nan 8.190 nan 0.000 0.447 174 Q N -0.062 119.727 119.800 -0.019 0.000 2.135 174 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 174 Q C 2.306 178.231 176.000 -0.125 0.000 0.981 174 Q CA 1.854 57.624 55.803 -0.054 0.000 0.856 174 Q CB -0.262 28.448 28.738 -0.048 0.000 0.902 174 Q HN 0.654 nan 8.270 nan 0.000 0.425 175 K N -0.200 120.057 120.400 -0.238 0.000 2.076 175 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 175 K C 1.634 177.943 176.600 -0.484 0.000 1.051 175 K CA 0.876 56.917 56.287 -0.410 0.000 0.949 175 K CB 0.155 32.280 32.500 -0.624 0.000 0.726 175 K HN 0.248 nan 8.250 nan 0.000 0.443 176 H N -0.278 118.657 119.070 -0.225 0.000 2.563 176 H HA 0.201 4.757 4.556 -0.001 0.000 0.264 176 H C 0.915 176.195 175.328 -0.081 0.000 0.957 176 H CA 0.187 56.115 56.048 -0.200 0.000 1.173 176 H CB 0.495 30.031 29.762 -0.377 0.000 1.420 176 H HN 0.143 nan 8.280 nan 0.000 0.551 177 I N 0.000 120.590 120.570 0.034 0.000 2.984 177 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 177 I CA 0.000 61.330 61.300 0.050 0.000 1.566 177 I CB 0.000 38.034 38.000 0.056 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494