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 2xlf_1_D DATA FIRST_RESID 36 DATA SEQUENCE HTFDDIPXPK LADPLLIYTP ANEIFDIASc SAKDIGFAIA HAQIPPGGGP DATA SEQUENCE XPHIHYFINE WFWTPEGGIE LFHSTKQYPN XDELPVVGGA GRGDLYSIQS DATA SEQUENCE EPKQLIYSPN HYXHGFVNPT DKTLPIVFVW XRNEVAPDFP YHDGGXREYF DATA SEQUENCE QAVGPRITDL NNLPELTNAQ RAAFASEAPK YGINQSSYFX EYVNTISDKL DATA SEQUENCE PAQIAKLKND KDLERXVEVI EAFNRGDKSV TcS 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.387 175.328 0.099 0.000 0.993 36 H CA 0.000 56.080 56.048 0.053 0.000 1.023 36 H CB 0.000 29.789 29.762 0.045 0.000 1.292 37 T N 1.402 115.782 114.554 -0.290 0.000 2.888 37 T HA 0.723 5.072 4.350 -0.001 0.000 0.288 37 T C -1.219 173.445 174.700 -0.060 0.000 1.063 37 T CA -0.816 61.232 62.100 -0.086 0.000 1.010 37 T CB 2.047 70.924 68.868 0.016 0.000 1.214 37 T HN 0.264 nan 8.240 nan 0.000 0.533 38 F N 0.070 119.999 119.950 -0.034 0.000 2.596 38 F HA 0.454 4.980 4.527 -0.001 0.000 0.311 38 F C 0.464 176.234 175.800 -0.050 0.000 1.116 38 F CA -0.941 56.977 58.000 -0.137 0.000 0.957 38 F CB 2.435 41.253 39.000 -0.303 0.000 1.250 38 F HN 0.810 nan 8.300 nan 0.000 0.444 39 D N 1.273 121.423 120.400 -0.418 0.000 2.120 39 D HA -0.002 4.637 4.640 -0.001 0.000 0.202 39 D C -0.498 175.759 176.300 -0.071 0.000 0.972 39 D CA 1.491 55.388 54.000 -0.173 0.000 0.837 39 D CB 0.304 40.945 40.800 -0.265 0.000 0.989 39 D HN 0.432 nan 8.370 nan 0.000 0.469 40 D N -1.166 119.052 120.400 -0.303 0.000 2.837 40 D HA 0.284 4.923 4.640 -0.001 0.000 0.220 40 D C -1.363 174.663 176.300 -0.456 0.000 1.236 40 D CA -0.526 53.267 54.000 -0.345 0.000 0.838 40 D CB 1.500 42.242 40.800 -0.097 0.000 1.647 40 D HN 0.011 nan 8.370 nan 0.000 0.486 41 I N 4.183 124.321 120.570 -0.720 0.000 2.390 41 I HA 0.317 4.486 4.170 -0.001 0.000 0.283 41 I C -1.982 174.125 176.117 -0.016 0.000 1.016 41 I CA -1.664 59.409 61.300 -0.377 0.000 1.151 41 I CB 1.661 39.332 38.000 -0.547 0.000 1.293 41 I HN 0.101 nan 8.210 nan 0.000 0.458 45 K N 3.318 123.858 120.400 0.232 0.000 2.183 45 K HA 0.401 4.721 4.320 -0.001 0.000 0.272 45 K C 0.107 176.849 176.600 0.235 0.000 1.113 45 K CA -0.361 56.017 56.287 0.152 0.000 0.949 45 K CB -0.947 31.596 32.500 0.072 0.000 1.365 45 K HN 0.464 nan 8.250 nan 0.000 0.420 46 L N 2.722 124.066 121.223 0.201 0.000 2.439 46 L HA 0.386 4.726 4.340 -0.001 0.000 0.261 46 L C 2.044 178.993 176.870 0.132 0.000 1.153 46 L CA -0.063 54.903 54.840 0.211 0.000 0.808 46 L CB 0.840 42.974 42.059 0.124 0.000 1.126 46 L HN 0.688 nan 8.230 nan 0.000 0.460 47 A N 1.238 124.135 122.820 0.128 0.000 1.865 47 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 47 A C 0.845 178.468 177.584 0.066 0.000 1.191 47 A CA 1.708 53.794 52.037 0.082 0.000 0.623 47 A CB -0.390 18.657 19.000 0.079 0.000 0.826 47 A HN 0.830 nan 8.150 nan 0.000 0.444 48 D N -0.228 120.214 120.400 0.070 0.000 2.462 48 D HA 0.477 5.117 4.640 -0.001 0.000 0.249 48 D C -2.777 173.555 176.300 0.052 0.000 1.117 48 D CA -1.777 52.256 54.000 0.056 0.000 0.900 48 D CB 0.619 41.452 40.800 0.054 0.000 1.039 48 D HN 0.082 nan 8.370 nan 0.000 0.516 49 P HA 0.070 nan 4.420 nan 0.000 0.265 49 P C -0.891 176.435 177.300 0.044 0.000 1.193 49 P CA -0.511 62.616 63.100 0.046 0.000 0.765 49 P CB 0.545 32.272 31.700 0.045 0.000 0.823 50 L N 4.770 126.018 121.223 0.040 0.000 2.270 50 L HA 0.299 4.638 4.340 -0.001 0.000 0.286 50 L C -1.062 175.853 176.870 0.075 0.000 1.059 50 L CA 0.043 54.909 54.840 0.044 0.000 0.839 50 L CB -0.400 41.669 42.059 0.015 0.000 1.221 50 L HN 0.201 nan 8.230 nan 0.000 0.431 51 L N 6.747 128.016 121.223 0.077 0.000 2.265 51 L HA 0.516 4.856 4.340 -0.001 0.000 0.289 51 L C -0.399 176.532 176.870 0.101 0.000 1.033 51 L CA -0.187 54.714 54.840 0.102 0.000 0.814 51 L CB 1.077 43.185 42.059 0.081 0.000 1.203 51 L HN 0.540 nan 8.230 nan 0.000 0.423 52 I N 2.887 123.538 120.570 0.135 0.000 2.465 52 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 52 I C -1.054 175.115 176.117 0.087 0.000 1.014 52 I CA -0.766 60.587 61.300 0.088 0.000 1.093 52 I CB 2.288 40.319 38.000 0.052 0.000 1.267 52 I HN 0.402 nan 8.210 nan 0.000 0.431 53 Y N 6.154 126.397 120.300 -0.095 0.000 2.454 53 Y HA 0.263 4.812 4.550 -0.001 0.000 0.345 53 Y C 0.705 176.461 175.900 -0.240 0.000 0.970 53 Y CA -1.083 56.927 58.100 -0.149 0.000 1.204 53 Y CB 0.676 39.082 38.460 -0.090 0.000 1.122 53 Y HN 0.609 nan 8.280 nan 0.000 0.514 54 T N 4.049 118.242 114.554 -0.603 0.000 2.899 54 T HA 0.242 4.591 4.350 -0.001 0.000 0.295 54 T C -1.975 172.261 174.700 -0.772 0.000 1.033 54 T CA -1.828 59.875 62.100 -0.661 0.000 1.084 54 T CB 1.532 69.898 68.868 -0.837 0.000 0.979 54 T HN 0.431 nan 8.240 nan 0.000 0.532 55 P HA 0.131 nan 4.420 nan 0.000 0.228 55 P C 0.821 177.634 177.300 -0.812 0.000 1.151 55 P CA 0.493 63.179 63.100 -0.690 0.000 0.770 55 P CB -0.143 31.233 31.700 -0.540 0.000 0.786 56 A N -0.551 121.646 122.820 -1.039 0.000 2.370 56 A HA 0.141 4.460 4.320 -0.001 0.000 0.238 56 A C 0.135 177.448 177.584 -0.452 0.000 1.289 56 A CA -0.210 51.418 52.037 -0.681 0.000 0.885 56 A CB -1.353 17.271 19.000 -0.627 0.000 0.961 56 A HN 0.136 nan 8.150 nan 0.000 0.499 57 N N 0.338 118.683 118.700 -0.592 0.000 2.726 57 N HA -0.155 4.584 4.740 -0.001 0.000 0.253 57 N C -1.040 174.313 175.510 -0.261 0.000 1.059 57 N CA 1.271 53.995 53.050 -0.542 0.000 0.701 57 N CB -1.452 36.915 38.487 -0.200 0.000 0.899 57 N HN 0.784 nan 8.380 nan 0.000 0.548 58 E N 0.238 120.219 120.200 -0.366 0.000 2.210 58 E HA 0.488 4.838 4.350 -0.001 0.000 0.266 58 E C -0.165 176.474 176.600 0.065 0.000 0.883 58 E CA -0.764 55.619 56.400 -0.029 0.000 0.761 58 E CB 1.857 31.529 29.700 -0.046 0.000 1.156 58 E HN 0.210 nan 8.360 nan 0.000 0.412 59 I N 3.597 124.379 120.570 0.353 0.000 2.291 59 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 59 I C -0.746 175.673 176.117 0.503 0.000 1.064 59 I CA -0.308 61.218 61.300 0.377 0.000 1.269 59 I CB -0.015 38.147 38.000 0.271 0.000 1.418 59 I HN 0.297 nan 8.210 nan 0.000 0.485 60 F N 4.214 124.245 119.950 0.135 0.000 2.443 60 F HA 0.334 4.860 4.527 -0.001 0.000 0.335 60 F C 0.377 176.245 175.800 0.114 0.000 1.104 60 F CA -1.283 56.787 58.000 0.117 0.000 1.013 60 F CB 1.284 40.284 39.000 0.001 0.000 1.136 60 F HN 0.344 nan 8.300 nan 0.000 0.470 61 D N 4.455 125.013 120.400 0.263 0.000 2.441 61 D HA 0.345 4.985 4.640 -0.001 0.000 0.231 61 D C -1.022 175.366 176.300 0.146 0.000 1.073 61 D CA -0.035 54.069 54.000 0.174 0.000 0.850 61 D CB 0.759 41.641 40.800 0.135 0.000 1.062 61 D HN 0.502 nan 8.370 nan 0.000 0.524 62 I N 2.117 122.768 120.570 0.134 0.000 2.608 62 I HA 0.759 4.928 4.170 -0.001 0.000 0.295 62 I C -1.330 174.820 176.117 0.056 0.000 1.049 62 I CA -0.572 60.804 61.300 0.127 0.000 1.063 62 I CB 1.721 39.831 38.000 0.182 0.000 1.248 62 I HN 0.466 nan 8.210 nan 0.000 0.424 63 A N 4.322 127.166 122.820 0.041 0.000 2.556 63 A HA 0.831 5.151 4.320 -0.001 0.000 0.294 63 A C -1.294 176.231 177.584 -0.098 0.000 1.091 63 A CA -0.493 51.505 52.037 -0.064 0.000 0.704 63 A CB 1.896 20.848 19.000 -0.079 0.000 1.300 63 A HN 0.584 nan 8.150 nan 0.000 0.406 64 S N -0.809 114.768 115.700 -0.206 0.000 2.578 64 S HA 0.736 5.206 4.470 -0.001 0.000 0.301 64 S C -0.805 173.591 174.600 -0.339 0.000 1.091 64 S CA -0.403 57.663 58.200 -0.222 0.000 1.032 64 S CB 1.195 64.313 63.200 -0.136 0.000 1.064 64 S HN 0.916 nan 8.310 nan 0.000 0.508 65 c N 1.972 120.225 118.600 -0.578 0.000 2.985 65 c HA 0.902 5.472 4.570 -0.001 0.000 0.314 65 c C -0.203 173.572 174.090 -0.526 0.000 1.215 65 c CA -0.917 55.018 56.329 -0.657 0.000 1.414 65 c CB 1.262 43.187 42.510 -0.976 0.000 1.842 65 c HN 1.002 nan 8.230 nan 0.000 0.477 66 S N 0.872 116.456 115.700 -0.194 0.000 2.607 66 S HA 0.982 5.452 4.470 -0.001 0.000 0.273 66 S C -0.861 173.762 174.600 0.038 0.000 1.148 66 S CA -0.260 57.926 58.200 -0.024 0.000 0.833 66 S CB 1.851 65.082 63.200 0.052 0.000 1.130 66 S HN 1.735 nan 8.310 nan 0.000 0.470 67 A N 0.746 123.612 122.820 0.077 0.000 2.552 67 A HA 0.793 5.113 4.320 -0.001 0.000 0.288 67 A C 0.832 178.445 177.584 0.049 0.000 1.193 67 A CA -0.242 51.836 52.037 0.070 0.000 0.713 67 A CB 0.644 19.702 19.000 0.097 0.000 1.305 67 A HN 1.271 nan 8.150 nan 0.000 0.424 68 K N 0.032 120.454 120.400 0.037 0.000 2.127 68 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 68 K C 0.830 177.449 176.600 0.030 0.000 1.047 68 K CA 2.869 59.169 56.287 0.022 0.000 0.927 68 K CB -0.662 31.851 32.500 0.021 0.000 0.716 68 K HN 0.888 nan 8.250 nan 0.000 0.450 69 D N -2.019 118.410 120.400 0.049 0.000 2.433 69 D HA 0.237 4.877 4.640 -0.001 0.000 0.211 69 D C 0.393 176.742 176.300 0.082 0.000 1.114 69 D CA -0.232 53.801 54.000 0.055 0.000 0.837 69 D CB 0.012 40.841 40.800 0.048 0.000 0.984 69 D HN 0.463 nan 8.370 nan 0.000 0.505 70 I N -0.278 120.358 120.570 0.111 0.000 2.787 70 I HA 0.550 4.720 4.170 -0.001 0.000 0.294 70 I C -1.561 174.691 176.117 0.224 0.000 1.365 70 I CA -0.533 60.869 61.300 0.170 0.000 1.029 70 I CB 2.285 40.385 38.000 0.167 0.000 1.313 70 I HN -0.002 nan 8.210 nan 0.000 0.431 71 G N 5.638 114.603 108.800 0.276 0.000 2.701 71 G HA2 0.777 4.736 3.960 -0.001 0.000 0.300 71 G HA3 0.777 4.736 3.960 -0.001 0.000 0.300 71 G C -1.661 173.459 174.900 0.367 0.000 1.410 71 G CA -0.505 44.744 45.100 0.248 0.000 1.014 71 G HN 0.745 nan 8.290 nan 0.000 0.509 72 F N -0.320 119.710 119.950 0.134 0.000 2.744 72 F HA 0.844 5.371 4.527 -0.001 0.000 0.311 72 F C -0.726 175.168 175.800 0.156 0.000 1.144 72 F CA -1.539 56.550 58.000 0.148 0.000 0.938 72 F CB 1.056 40.107 39.000 0.085 0.000 1.292 72 F HN 0.911 nan 8.300 nan 0.000 0.444 73 A N 2.335 125.397 122.820 0.404 0.000 2.374 73 A HA 0.891 5.211 4.320 -0.001 0.000 0.317 73 A C -1.623 176.326 177.584 0.608 0.000 1.094 73 A CA -0.874 51.379 52.037 0.360 0.000 0.765 73 A CB 1.606 20.800 19.000 0.323 0.000 1.268 73 A HN 1.359 nan 8.150 nan 0.000 0.438 74 I N 0.656 121.490 120.570 0.441 0.000 2.686 74 I HA 0.770 4.939 4.170 -0.001 0.000 0.295 74 I C -0.652 175.643 176.117 0.297 0.000 1.114 74 I CA -0.740 60.752 61.300 0.319 0.000 1.038 74 I CB 1.996 40.152 38.000 0.259 0.000 1.238 74 I HN 0.862 nan 8.210 nan 0.000 0.420 75 A N 5.074 128.004 122.820 0.184 0.000 2.356 75 A HA 0.662 4.981 4.320 -0.001 0.000 0.310 75 A C -1.690 175.927 177.584 0.056 0.000 1.075 75 A CA -0.448 51.640 52.037 0.084 0.000 0.746 75 A CB 0.780 19.618 19.000 -0.269 0.000 1.221 75 A HN 0.816 nan 8.150 nan 0.000 0.443 76 H N 1.034 120.091 119.070 -0.021 0.000 2.652 76 H HA 0.620 5.176 4.556 -0.001 0.000 0.298 76 H C 0.442 175.787 175.328 0.028 0.000 1.076 76 H CA 0.921 56.967 56.048 -0.003 0.000 1.360 76 H CB 1.358 31.146 29.762 0.044 0.000 1.421 76 H HN 0.895 nan 8.280 nan 0.000 0.464 77 A N 2.955 125.813 122.820 0.064 0.000 2.350 77 A HA 0.661 4.980 4.320 -0.001 0.000 0.318 77 A C -0.775 176.921 177.584 0.186 0.000 1.132 77 A CA -0.754 51.421 52.037 0.229 0.000 0.811 77 A CB 1.481 20.745 19.000 0.441 0.000 1.313 77 A HN 0.572 nan 8.150 nan 0.000 0.454 78 Q N 0.858 120.818 119.800 0.266 0.000 2.294 78 Q HA 0.494 4.834 4.340 -0.001 0.000 0.264 78 Q C -1.636 174.509 176.000 0.242 0.000 0.992 78 Q CA -0.162 55.755 55.803 0.190 0.000 0.747 78 Q CB 1.145 29.977 28.738 0.156 0.000 1.262 78 Q HN 0.567 nan 8.270 nan 0.000 0.452 79 I N 6.468 127.169 120.570 0.220 0.000 2.307 79 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 79 I C -2.141 174.090 176.117 0.189 0.000 1.021 79 I CA -2.325 59.134 61.300 0.265 0.000 1.224 79 I CB 0.822 39.032 38.000 0.350 0.000 1.376 79 I HN 0.430 nan 8.210 nan 0.000 0.470 80 P HA 0.212 nan 4.420 nan 0.000 0.272 80 P C -2.633 174.738 177.300 0.119 0.000 1.240 80 P CA -1.634 61.545 63.100 0.133 0.000 0.791 80 P CB -0.552 31.231 31.700 0.139 0.000 0.978 81 P HA -0.057 nan 4.420 nan 0.000 0.259 81 P C 1.115 178.462 177.300 0.080 0.000 1.163 81 P CA 1.863 65.010 63.100 0.077 0.000 0.760 81 P CB -0.530 31.202 31.700 0.055 0.000 0.762 82 G N 1.997 110.849 108.800 0.087 0.000 2.179 82 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.260 82 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.260 82 G C 0.608 175.556 174.900 0.080 0.000 0.977 82 G CA -0.134 45.010 45.100 0.074 0.000 0.641 82 G HN 0.892 nan 8.290 nan 0.000 0.533 83 G N -0.546 108.319 108.800 0.109 0.000 2.507 83 G HA2 0.812 4.771 3.960 -0.001 0.000 0.271 83 G HA3 0.812 4.771 3.960 -0.001 0.000 0.271 83 G C 0.465 175.433 174.900 0.114 0.000 1.189 83 G CA 0.599 45.755 45.100 0.094 0.000 0.859 83 G HN 1.870 nan 8.290 nan 0.000 0.542 84 G N 0.607 109.392 108.800 -0.026 0.000 2.316 84 G HA2 0.374 4.334 3.960 -0.001 0.000 0.468 84 G HA3 0.374 4.334 3.960 -0.001 0.000 0.468 84 G C -3.181 171.534 174.900 -0.308 0.000 1.523 84 G CA -0.396 44.485 45.100 -0.366 0.000 0.972 84 G HN 0.682 nan 8.290 nan 0.000 0.667 88 H N 0.277 119.254 119.070 -0.155 0.000 2.960 88 H HA 0.759 5.315 4.556 -0.001 0.000 0.323 88 H C -1.421 173.672 175.328 -0.392 0.000 1.326 88 H CA -0.901 55.031 56.048 -0.193 0.000 1.124 88 H CB 1.256 30.855 29.762 -0.272 0.000 1.853 88 H HN 0.239 nan 8.280 nan 0.000 0.536 89 I N 1.478 121.851 120.570 -0.329 0.000 2.582 89 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 89 I C -0.534 175.300 176.117 -0.471 0.000 1.066 89 I CA -0.708 60.334 61.300 -0.431 0.000 1.053 89 I CB 2.337 40.121 38.000 -0.360 0.000 1.241 89 I HN 0.430 nan 8.210 nan 0.000 0.421 90 H N 5.145 124.049 119.070 -0.277 0.000 2.458 90 H HA 0.284 4.840 4.556 -0.001 0.000 0.330 90 H C -0.756 174.326 175.328 -0.409 0.000 1.111 90 H CA -0.131 55.805 56.048 -0.186 0.000 1.245 90 H CB 1.967 31.752 29.762 0.039 0.000 1.456 90 H HN 0.581 nan 8.280 nan 0.000 0.488 91 Y N 0.402 120.748 120.300 0.077 0.000 2.444 91 Y HA 0.058 4.607 4.550 -0.001 0.000 0.252 91 Y C 1.061 177.176 175.900 0.358 0.000 1.091 91 Y CA 0.011 58.195 58.100 0.141 0.000 1.276 91 Y CB 0.668 39.114 38.460 -0.023 0.000 1.170 91 Y HN 0.444 nan 8.280 nan 0.000 0.517 92 F N -0.114 119.998 119.950 0.270 0.000 2.706 92 F HA 0.355 4.881 4.527 -0.001 0.000 0.308 92 F C 0.197 176.110 175.800 0.190 0.000 1.095 92 F CA -0.860 57.277 58.000 0.228 0.000 1.244 92 F CB 0.056 39.205 39.000 0.249 0.000 1.063 92 F HN -0.148 nan 8.300 nan 0.000 0.582 93 I N -2.922 117.850 120.570 0.337 0.000 2.994 93 I HA 0.504 4.673 4.170 -0.001 0.000 0.306 93 I C -0.814 175.397 176.117 0.157 0.000 1.195 93 I CA -1.198 60.252 61.300 0.251 0.000 1.001 93 I CB 1.598 39.746 38.000 0.246 0.000 1.244 93 I HN -0.274 nan 8.210 nan 0.000 0.437 94 N N 2.196 121.001 118.700 0.175 0.000 2.430 94 N HA 0.498 5.237 4.740 -0.001 0.000 0.298 94 N C -1.251 174.323 175.510 0.107 0.000 1.130 94 N CA -0.531 52.554 53.050 0.059 0.000 0.894 94 N CB 2.127 40.655 38.487 0.070 0.000 1.209 94 N HN 0.817 nan 8.380 nan 0.000 0.503 95 E N 0.468 120.572 120.200 -0.160 0.000 2.314 95 E HA 0.349 4.698 4.350 -0.001 0.000 0.272 95 E C -1.316 175.095 176.600 -0.316 0.000 0.884 95 E CA -0.651 55.657 56.400 -0.154 0.000 0.753 95 E CB 1.949 31.468 29.700 -0.303 0.000 1.213 95 E HN 0.426 nan 8.360 nan 0.000 0.432 96 W N 3.893 124.955 121.300 -0.396 0.000 2.689 96 W HA 0.470 5.130 4.660 -0.001 0.000 0.340 96 W C -0.950 175.258 176.519 -0.518 0.000 1.060 96 W CA -0.735 56.450 57.345 -0.267 0.000 1.218 96 W CB 1.532 30.866 29.460 -0.209 0.000 1.410 96 W HN 0.462 nan 8.180 nan 0.000 0.528 97 F N 1.286 121.290 119.950 0.090 0.000 2.520 97 F HA 0.354 4.880 4.527 -0.001 0.000 0.322 97 F C -0.705 175.090 175.800 -0.010 0.000 1.103 97 F CA -0.759 57.202 58.000 -0.066 0.000 0.926 97 F CB 1.623 40.565 39.000 -0.097 0.000 1.154 97 F HN 0.172 nan 8.300 nan 0.000 0.453 98 W N 3.246 124.434 121.300 -0.186 0.000 2.830 98 W HA 0.556 5.215 4.660 -0.001 0.000 0.335 98 W C -1.095 175.278 176.519 -0.243 0.000 1.043 98 W CA -1.279 55.959 57.345 -0.178 0.000 1.239 98 W CB 1.962 31.301 29.460 -0.202 0.000 1.378 98 W HN 0.487 nan 8.180 nan 0.000 0.456 99 T N 4.520 118.684 114.554 -0.650 0.000 3.154 99 T HA 0.320 4.670 4.350 -0.001 0.000 0.381 99 T C -2.107 172.118 174.700 -0.792 0.000 1.368 99 T CA -1.940 59.779 62.100 -0.636 0.000 1.155 99 T CB 1.473 70.112 68.868 -0.382 0.000 1.120 99 T HN 0.152 nan 8.240 nan 0.000 0.570 100 P HA -0.173 nan 4.420 nan 0.000 0.217 100 P C 0.958 177.999 177.300 -0.432 0.000 1.158 100 P CA 1.455 64.039 63.100 -0.860 0.000 0.887 100 P CB 0.173 31.466 31.700 -0.678 0.000 0.792 101 E N -1.517 118.491 120.200 -0.319 0.000 2.465 101 E HA 0.275 4.624 4.350 -0.001 0.000 0.195 101 E C 1.135 177.633 176.600 -0.171 0.000 1.028 101 E CA 0.095 56.378 56.400 -0.195 0.000 0.899 101 E CB -0.011 29.606 29.700 -0.139 0.000 1.032 101 E HN 0.121 nan 8.360 nan 0.000 0.468 102 G N 0.783 109.453 108.800 -0.215 0.000 2.566 102 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.280 102 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.280 102 G C 0.940 175.759 174.900 -0.135 0.000 1.225 102 G CA -0.080 44.919 45.100 -0.169 0.000 0.966 102 G HN 0.712 nan 8.290 nan 0.000 0.560 103 G N -1.787 106.956 108.800 -0.096 0.000 2.458 103 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.237 103 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.237 103 G C 0.734 175.603 174.900 -0.052 0.000 1.113 103 G CA 1.019 46.081 45.100 -0.063 0.000 0.655 103 G HN 1.664 nan 8.290 nan 0.000 0.513 104 I N 2.153 122.675 120.570 -0.080 0.000 2.710 104 I HA 0.277 4.446 4.170 -0.001 0.000 0.286 104 I C 0.729 176.793 176.117 -0.089 0.000 1.181 104 I CA 0.025 61.289 61.300 -0.060 0.000 1.430 104 I CB 0.976 38.890 38.000 -0.144 0.000 1.367 104 I HN 0.469 nan 8.210 nan 0.000 0.577 105 E N 5.861 126.025 120.200 -0.060 0.000 2.151 105 E HA 0.552 4.902 4.350 -0.001 0.000 0.275 105 E C -1.465 174.901 176.600 -0.390 0.000 0.936 105 E CA -0.645 55.630 56.400 -0.209 0.000 0.777 105 E CB 1.182 30.780 29.700 -0.170 0.000 1.108 105 E HN 0.360 nan 8.360 nan 0.000 0.401 106 L N 3.655 124.571 121.223 -0.512 0.000 2.303 106 L HA 0.596 4.935 4.340 -0.001 0.000 0.266 106 L C -0.950 175.495 176.870 -0.708 0.000 1.011 106 L CA -0.622 53.920 54.840 -0.497 0.000 0.818 106 L CB 1.093 42.938 42.059 -0.357 0.000 1.326 106 L HN 0.487 nan 8.230 nan 0.000 0.435 107 F N -0.210 119.826 119.950 0.142 0.000 2.565 107 F HA 0.630 5.157 4.527 -0.001 0.000 0.313 107 F C -0.228 175.693 175.800 0.202 0.000 1.091 107 F CA -0.589 57.510 58.000 0.165 0.000 0.915 107 F CB 1.607 40.692 39.000 0.141 0.000 1.208 107 F HN 0.346 nan 8.300 nan 0.000 0.453 108 H N 0.497 119.745 119.070 0.296 0.000 3.086 108 H HA 0.374 4.930 4.556 -0.001 0.000 0.353 108 H C -1.225 174.289 175.328 0.310 0.000 1.134 108 H CA -0.547 55.642 56.048 0.235 0.000 1.248 108 H CB 2.442 32.256 29.762 0.086 0.000 1.878 108 H HN 0.718 nan 8.280 nan 0.000 0.527 109 S N 1.614 117.498 115.700 0.307 0.000 2.672 109 S HA 0.204 4.674 4.470 -0.001 0.000 0.276 109 S C 1.191 176.113 174.600 0.536 0.000 1.207 109 S CA 0.187 58.653 58.200 0.442 0.000 1.002 109 S CB 1.595 65.026 63.200 0.386 0.000 0.998 109 S HN 0.710 nan 8.310 nan 0.000 0.542 110 T N -2.192 112.638 114.554 0.460 0.000 3.037 110 T HA 0.231 4.580 4.350 -0.001 0.000 0.252 110 T C 0.511 175.409 174.700 0.329 0.000 1.073 110 T CA -0.014 62.297 62.100 0.353 0.000 1.091 110 T CB -0.286 68.687 68.868 0.176 0.000 0.935 110 T HN 0.644 nan 8.240 nan 0.000 0.488 111 K N 1.599 122.121 120.400 0.204 0.000 2.218 111 K HA 0.258 4.578 4.320 -0.001 0.000 0.276 111 K C -0.421 176.014 176.600 -0.274 0.000 1.022 111 K CA -0.397 55.832 56.287 -0.097 0.000 0.946 111 K CB 0.690 33.038 32.500 -0.254 0.000 1.000 111 K HN 0.313 nan 8.250 nan 0.000 0.468 112 Q N 2.228 121.734 119.800 -0.489 0.000 2.226 112 Q HA 0.251 4.590 4.340 -0.001 0.000 0.256 112 Q C -1.360 174.294 176.000 -0.577 0.000 0.962 112 Q CA -0.674 54.816 55.803 -0.522 0.000 0.887 112 Q CB 1.538 29.977 28.738 -0.499 0.000 1.282 112 Q HN 0.537 nan 8.270 nan 0.000 0.449 113 Y N 0.773 120.962 120.300 -0.184 0.000 2.787 113 Y HA 0.243 4.792 4.550 -0.001 0.000 0.352 113 Y C -1.894 173.915 175.900 -0.152 0.000 1.027 113 Y CA -1.917 56.098 58.100 -0.140 0.000 1.219 113 Y CB 1.017 39.408 38.460 -0.116 0.000 1.110 113 Y HN 0.592 nan 8.280 nan 0.000 0.614 114 P HA -0.077 nan 4.420 nan 0.000 0.222 114 P C 0.448 177.683 177.300 -0.108 0.000 1.153 114 P CA 1.023 63.825 63.100 -0.497 0.000 0.798 114 P CB 0.500 31.950 31.700 -0.417 0.000 0.796 118 E N 1.603 121.737 120.200 -0.110 0.000 2.121 118 E HA 0.355 4.705 4.350 -0.001 0.000 0.255 118 E C -0.119 176.413 176.600 -0.113 0.000 0.906 118 E CA -0.322 56.029 56.400 -0.081 0.000 0.745 118 E CB 1.811 31.483 29.700 -0.046 0.000 1.155 118 E HN 0.112 nan 8.360 nan 0.000 0.424 119 L N 4.437 125.576 121.223 -0.140 0.000 2.426 119 L HA 0.187 4.527 4.340 -0.001 0.000 0.271 119 L C -1.668 175.042 176.870 -0.267 0.000 1.169 119 L CA -1.739 52.954 54.840 -0.245 0.000 0.836 119 L CB 0.174 42.134 42.059 -0.164 0.000 1.112 119 L HN 0.278 nan 8.230 nan 0.000 0.465 120 P HA 0.088 nan 4.420 nan 0.000 0.230 120 P C -0.706 176.474 177.300 -0.200 0.000 1.791 120 P CA 0.045 62.928 63.100 -0.361 0.000 1.020 120 P CB -0.104 31.177 31.700 -0.697 0.000 1.977 121 V N -0.746 119.119 119.914 -0.083 0.000 3.074 121 V HA 0.353 4.473 4.120 -0.001 0.000 0.314 121 V C 1.788 177.893 176.094 0.017 0.000 1.117 121 V CA -0.762 61.543 62.300 0.007 0.000 1.014 121 V CB 1.338 33.186 31.823 0.042 0.000 1.057 121 V HN 0.026 nan 8.190 nan 0.000 0.438 122 V N -0.371 119.567 119.914 0.040 0.000 2.282 122 V HA -0.063 4.056 4.120 -0.001 0.000 0.249 122 V C 2.381 178.490 176.094 0.026 0.000 1.057 122 V CA 2.644 64.965 62.300 0.036 0.000 1.032 122 V CB -1.892 29.960 31.823 0.048 0.000 0.645 122 V HN 1.248 nan 8.190 nan 0.000 0.447 123 G N 0.213 109.029 108.800 0.027 0.000 2.418 123 G HA2 0.097 4.056 3.960 -0.001 0.000 0.217 123 G HA3 0.097 4.056 3.960 -0.001 0.000 0.217 123 G C 1.150 176.054 174.900 0.008 0.000 1.158 123 G CA 1.100 46.210 45.100 0.017 0.000 0.771 123 G HN 0.903 nan 8.290 nan 0.000 0.545 124 G N -0.087 108.714 108.800 0.001 0.000 2.992 124 G HA2 0.383 4.342 3.960 -0.001 0.000 0.195 124 G HA3 0.383 4.342 3.960 -0.001 0.000 0.195 124 G C 1.476 176.372 174.900 -0.007 0.000 2.032 124 G CA 0.765 45.860 45.100 -0.008 0.000 0.831 124 G HN 0.577 nan 8.290 nan 0.000 0.647 125 A N -0.433 122.380 122.820 -0.013 0.000 2.276 125 A HA 0.539 4.858 4.320 -0.001 0.000 0.212 125 A C 1.207 178.804 177.584 0.021 0.000 1.230 125 A CA 1.147 53.185 52.037 0.002 0.000 0.844 125 A CB -1.102 17.901 19.000 0.005 0.000 0.860 125 A HN 2.227 nan 8.150 nan 0.000 0.486 126 G N -0.435 108.373 108.800 0.014 0.000 2.767 126 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.686 126 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.686 126 G C -0.333 174.588 174.900 0.035 0.000 1.213 126 G CA -0.460 44.657 45.100 0.027 0.000 0.803 126 G HN 0.672 nan 8.290 nan 0.000 0.603 127 R N 0.276 120.794 120.500 0.031 0.000 2.649 127 R HA 0.606 4.945 4.340 -0.001 0.000 0.270 127 R C 1.001 177.339 176.300 0.062 0.000 1.105 127 R CA 0.371 56.487 56.100 0.026 0.000 1.193 127 R CB 0.753 31.069 30.300 0.027 0.000 1.120 127 R HN 1.000 nan 8.270 nan 0.000 0.561 128 G N -0.066 108.771 108.800 0.062 0.000 2.533 128 G HA2 0.252 4.211 3.960 -0.001 0.000 0.304 128 G HA3 0.252 4.211 3.960 -0.001 0.000 0.304 128 G C -1.288 173.650 174.900 0.064 0.000 1.263 128 G CA -0.610 44.566 45.100 0.127 0.000 0.964 128 G HN 0.414 nan 8.290 nan 0.000 0.479 129 D N 0.427 120.868 120.400 0.068 0.000 2.308 129 D HA 0.397 5.036 4.640 -0.001 0.000 0.251 129 D C 0.059 176.320 176.300 -0.066 0.000 1.127 129 D CA 0.347 54.318 54.000 -0.050 0.000 0.876 129 D CB 2.117 42.880 40.800 -0.061 0.000 1.176 129 D HN 0.075 nan 8.370 nan 0.000 0.446 130 L N 1.909 123.020 121.223 -0.185 0.000 2.333 130 L HA 0.481 4.820 4.340 -0.001 0.000 0.269 130 L C -0.862 175.852 176.870 -0.259 0.000 1.010 130 L CA -0.988 53.824 54.840 -0.046 0.000 0.818 130 L CB 1.285 43.381 42.059 0.062 0.000 1.306 130 L HN 0.306 nan 8.230 nan 0.000 0.430 131 Y N -0.617 119.822 120.300 0.231 0.000 2.499 131 Y HA 0.470 5.019 4.550 -0.001 0.000 0.347 131 Y C 0.181 176.217 175.900 0.227 0.000 0.987 131 Y CA -0.877 57.342 58.100 0.198 0.000 1.044 131 Y CB 2.304 40.841 38.460 0.129 0.000 1.245 131 Y HN 0.512 nan 8.280 nan 0.000 0.461 132 S N 2.327 118.218 115.700 0.319 0.000 2.565 132 S HA 0.817 5.286 4.470 -0.001 0.000 0.290 132 S C -0.912 173.708 174.600 0.033 0.000 1.150 132 S CA -0.642 57.652 58.200 0.157 0.000 1.058 132 S CB 0.938 64.254 63.200 0.192 0.000 1.032 132 S HN 0.556 nan 8.310 nan 0.000 0.510 133 I N 2.217 122.724 120.570 -0.105 0.000 2.439 133 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 133 I C -0.673 175.365 176.117 -0.132 0.000 1.021 133 I CA -0.717 60.522 61.300 -0.102 0.000 1.091 133 I CB 1.937 39.861 38.000 -0.128 0.000 1.242 133 I HN 0.525 nan 8.210 nan 0.000 0.439 134 Q N 5.117 124.869 119.800 -0.080 0.000 2.389 134 Q HA 0.223 4.563 4.340 -0.001 0.000 0.244 134 Q C 0.105 176.057 176.000 -0.079 0.000 1.056 134 Q CA -0.266 55.493 55.803 -0.074 0.000 0.908 134 Q CB 1.061 29.776 28.738 -0.039 0.000 1.273 134 Q HN 0.725 nan 8.270 nan 0.000 0.471 135 S N 1.108 116.746 115.700 -0.105 0.000 2.580 135 S HA 0.386 4.856 4.470 -0.001 0.000 0.274 135 S C 0.160 174.701 174.600 -0.098 0.000 1.329 135 S CA -0.637 57.497 58.200 -0.110 0.000 1.036 135 S CB 1.628 64.737 63.200 -0.152 0.000 0.919 135 S HN 0.353 nan 8.310 nan 0.000 0.515 136 E N 1.680 121.828 120.200 -0.088 0.000 2.232 136 E HA 0.516 4.866 4.350 -0.001 0.000 0.264 136 E C -2.855 173.678 176.600 -0.111 0.000 0.973 136 E CA -2.223 54.128 56.400 -0.081 0.000 0.849 136 E CB 1.193 30.863 29.700 -0.050 0.000 1.198 136 E HN 0.675 nan 8.360 nan 0.000 0.407 137 P HA -0.005 nan 4.420 nan 0.000 0.264 137 P C -0.053 177.173 177.300 -0.123 0.000 1.183 137 P CA 0.709 63.722 63.100 -0.145 0.000 0.763 137 P CB 0.170 31.810 31.700 -0.100 0.000 0.807 138 K N -0.730 119.539 120.400 -0.218 0.000 3.426 138 K HA -0.276 4.044 4.320 -0.001 0.000 0.315 138 K C 0.445 177.116 176.600 0.118 0.000 1.293 138 K CA 0.835 57.109 56.287 -0.022 0.000 0.955 138 K CB -1.488 31.128 32.500 0.195 0.000 1.238 138 K HN 0.628 nan 8.250 nan 0.000 0.441 139 Q N 0.979 120.757 119.800 -0.036 0.000 2.364 139 Q HA 0.291 4.630 4.340 -0.001 0.000 0.267 139 Q C -0.760 175.346 176.000 0.176 0.000 0.999 139 Q CA 0.052 55.883 55.803 0.047 0.000 0.886 139 Q CB 0.530 29.255 28.738 -0.021 0.000 1.243 139 Q HN 0.272 nan 8.270 nan 0.000 0.415 140 L N 5.320 126.675 121.223 0.221 0.000 2.343 140 L HA 0.514 4.854 4.340 -0.001 0.000 0.278 140 L C -1.620 175.402 176.870 0.254 0.000 0.996 140 L CA -0.277 54.736 54.840 0.288 0.000 0.831 140 L CB 1.452 43.657 42.059 0.243 0.000 1.232 140 L HN 0.648 nan 8.230 nan 0.000 0.413 141 I N 5.059 125.769 120.570 0.233 0.000 2.460 141 I HA 0.408 4.578 4.170 -0.001 0.000 0.298 141 I C -1.199 175.043 176.117 0.209 0.000 0.989 141 I CA -0.460 60.946 61.300 0.176 0.000 1.173 141 I CB 1.726 39.776 38.000 0.084 0.000 1.338 141 I HN 0.515 nan 8.210 nan 0.000 0.456 142 Y N 4.491 124.718 120.300 -0.122 0.000 2.376 142 Y HA 0.679 5.229 4.550 -0.001 0.000 0.340 142 Y C -0.615 175.128 175.900 -0.261 0.000 0.965 142 Y CA -0.923 56.941 58.100 -0.393 0.000 1.078 142 Y CB 1.988 40.114 38.460 -0.558 0.000 1.193 142 Y HN 0.470 nan 8.280 nan 0.000 0.452 143 S N 8.639 123.835 115.700 -0.840 0.000 2.620 143 S HA 0.520 4.989 4.470 -0.001 0.000 0.244 143 S C -3.046 171.248 174.600 -0.509 0.000 1.192 143 S CA -1.446 56.504 58.200 -0.416 0.000 1.148 143 S CB 0.552 63.772 63.200 0.034 0.000 1.106 143 S HN 0.465 nan 8.310 nan 0.000 0.474 144 P HA 0.127 nan 4.420 nan 0.000 0.272 144 P C -0.277 177.028 177.300 0.008 0.000 1.230 144 P CA -0.361 62.589 63.100 -0.251 0.000 0.788 144 P CB 0.224 31.886 31.700 -0.064 0.000 0.949 145 N N 2.051 120.689 118.700 -0.103 0.000 2.225 145 N HA -0.192 4.547 4.740 -0.001 0.000 0.257 145 N C -0.042 175.238 175.510 -0.383 0.000 1.252 145 N CA 0.218 53.127 53.050 -0.236 0.000 0.833 145 N CB -0.352 37.915 38.487 -0.366 0.000 1.068 145 N HN 0.692 nan 8.380 nan 0.000 0.468 146 H N -2.134 116.795 119.070 -0.235 0.000 4.199 146 H HA -0.189 4.366 4.556 -0.001 0.000 0.124 146 H C -0.510 174.684 175.328 -0.223 0.000 0.666 146 H CA 0.857 56.709 56.048 -0.327 0.000 1.223 146 H CB -1.306 28.300 29.762 -0.260 0.000 0.616 146 H HN 0.571 nan 8.280 nan 0.000 0.619 150 G N -0.240 108.770 108.800 0.350 0.000 2.428 150 G HA2 0.504 4.464 3.960 -0.001 0.000 0.304 150 G HA3 0.504 4.464 3.960 -0.001 0.000 0.304 150 G C -1.987 173.280 174.900 0.612 0.000 1.303 150 G CA -0.372 44.997 45.100 0.449 0.000 0.825 150 G HN 0.932 nan 8.290 nan 0.000 0.484 151 F N -2.430 117.819 119.950 0.498 0.000 2.817 151 F HA 0.871 5.397 4.527 -0.001 0.000 0.317 151 F C -1.530 174.538 175.800 0.446 0.000 1.168 151 F CA -1.267 56.934 58.000 0.335 0.000 0.911 151 F CB 1.563 40.651 39.000 0.146 0.000 1.337 151 F HN 1.035 nan 8.300 nan 0.000 0.464 152 V N 1.123 121.386 119.914 0.582 0.000 3.120 152 V HA 0.502 4.622 4.120 -0.001 0.000 0.303 152 V C -1.868 174.458 176.094 0.386 0.000 1.238 152 V CA -0.658 61.900 62.300 0.430 0.000 1.008 152 V CB 2.093 34.159 31.823 0.405 0.000 1.064 152 V HN 1.064 nan 8.190 nan 0.000 0.434 153 N N 6.240 125.124 118.700 0.306 0.000 2.469 153 N HA 0.486 5.226 4.740 -0.001 0.000 0.239 153 N C -1.874 173.717 175.510 0.135 0.000 1.053 153 N CA -2.075 51.093 53.050 0.197 0.000 0.937 153 N CB 1.678 40.275 38.487 0.183 0.000 1.163 153 N HN 0.541 nan 8.380 nan 0.000 0.509 154 P HA 0.074 nan 4.420 nan 0.000 0.257 154 P C 0.070 177.402 177.300 0.053 0.000 1.281 154 P CA 0.149 63.297 63.100 0.079 0.000 0.826 154 P CB 0.029 31.777 31.700 0.079 0.000 1.237 155 T N -2.005 112.578 114.554 0.049 0.000 2.884 155 T HA 0.255 4.605 4.350 -0.001 0.000 0.277 155 T C 0.760 175.480 174.700 0.034 0.000 0.976 155 T CA -0.449 61.670 62.100 0.033 0.000 0.956 155 T CB 0.701 69.583 68.868 0.023 0.000 1.113 155 T HN -0.115 nan 8.240 nan 0.000 0.554 156 D N -0.939 119.476 120.400 0.024 0.000 2.342 156 D HA 0.154 4.794 4.640 -0.001 0.000 0.221 156 D C 0.007 176.321 176.300 0.024 0.000 1.101 156 D CA -0.268 53.746 54.000 0.024 0.000 0.837 156 D CB 0.104 40.914 40.800 0.017 0.000 0.938 156 D HN 0.230 nan 8.370 nan 0.000 0.508 157 K N -0.120 120.295 120.400 0.026 0.000 2.435 157 K HA 0.370 4.689 4.320 -0.001 0.000 0.251 157 K C -0.341 176.280 176.600 0.035 0.000 0.954 157 K CA -0.621 55.681 56.287 0.024 0.000 0.820 157 K CB 1.758 34.266 32.500 0.013 0.000 1.292 157 K HN -0.138 nan 8.250 nan 0.000 0.436 158 T N 1.985 116.562 114.554 0.038 0.000 2.930 158 T HA 0.324 4.674 4.350 -0.001 0.000 0.306 158 T C 0.197 174.917 174.700 0.034 0.000 1.045 158 T CA -0.002 62.130 62.100 0.052 0.000 1.134 158 T CB 0.172 69.073 68.868 0.056 0.000 0.961 158 T HN 0.233 nan 8.240 nan 0.000 0.545 159 L N 5.019 126.266 121.223 0.039 0.000 2.422 159 L HA 0.472 4.811 4.340 -0.001 0.000 0.264 159 L C -2.296 174.566 176.870 -0.014 0.000 0.984 159 L CA -2.381 52.458 54.840 -0.002 0.000 0.819 159 L CB 2.927 44.980 42.059 -0.010 0.000 1.330 159 L HN 0.411 nan 8.230 nan 0.000 0.410 160 P HA 0.447 nan 4.420 nan 0.000 0.282 160 P C -1.176 175.992 177.300 -0.220 0.000 1.249 160 P CA -0.343 62.693 63.100 -0.106 0.000 0.806 160 P CB 2.398 34.023 31.700 -0.126 0.000 0.984 161 I N 1.015 121.427 120.570 -0.262 0.000 2.841 161 I HA 0.357 4.527 4.170 -0.001 0.000 0.298 161 I C -1.622 174.123 176.117 -0.620 0.000 1.304 161 I CA -1.094 59.912 61.300 -0.489 0.000 1.019 161 I CB 2.422 40.068 38.000 -0.591 0.000 1.282 161 I HN -0.024 nan 8.210 nan 0.000 0.432 162 V N 6.705 126.211 119.914 -0.680 0.000 2.531 162 V HA 0.512 4.631 4.120 -0.001 0.000 0.301 162 V C -0.862 174.773 176.094 -0.764 0.000 1.034 162 V CA -0.394 61.527 62.300 -0.631 0.000 0.865 162 V CB 1.632 33.258 31.823 -0.328 0.000 0.995 162 V HN 0.441 nan 8.190 nan 0.000 0.424 163 F N 3.373 123.053 119.950 -0.451 0.000 2.470 163 F HA 0.788 5.314 4.527 -0.001 0.000 0.329 163 F C 0.018 175.329 175.800 -0.815 0.000 1.072 163 F CA -1.067 56.459 58.000 -0.789 0.000 0.989 163 F CB 1.943 40.133 39.000 -1.351 0.000 1.193 163 F HN 0.136 nan 8.300 nan 0.000 0.481 164 V N 2.123 121.686 119.914 -0.585 0.000 2.525 164 V HA 0.329 4.449 4.120 -0.001 0.000 0.299 164 V C -0.891 175.073 176.094 -0.218 0.000 1.034 164 V CA -1.000 61.093 62.300 -0.345 0.000 0.863 164 V CB 1.462 33.070 31.823 -0.358 0.000 0.999 164 V HN 0.709 nan 8.190 nan 0.000 0.423 168 N N 0.817 119.637 118.700 0.200 0.000 2.577 168 N HA 0.252 4.991 4.740 -0.001 0.000 0.285 168 N C 0.385 175.968 175.510 0.122 0.000 1.309 168 N CA 0.055 53.202 53.050 0.161 0.000 0.798 168 N CB 0.931 39.516 38.487 0.163 0.000 1.463 168 N HN 0.623 nan 8.380 nan 0.000 0.518 169 E N -0.420 119.842 120.200 0.103 0.000 2.333 169 E HA -0.021 4.329 4.350 -0.001 0.000 0.198 169 E C 1.563 178.194 176.600 0.052 0.000 1.007 169 E CA 1.514 57.957 56.400 0.071 0.000 0.845 169 E CB -0.869 28.872 29.700 0.068 0.000 0.766 169 E HN 0.441 nan 8.360 nan 0.000 0.507 170 V N 0.652 120.617 119.914 0.086 0.000 2.488 170 V HA 0.174 4.293 4.120 -0.001 0.000 0.246 170 V C 1.944 177.959 176.094 -0.133 0.000 1.046 170 V CA 0.635 62.979 62.300 0.073 0.000 1.053 170 V CB -0.621 31.353 31.823 0.252 0.000 0.679 170 V HN 0.666 nan 8.190 nan 0.000 0.458 171 A N 1.633 124.348 122.820 -0.176 0.000 2.546 171 A HA 0.306 4.626 4.320 -0.001 0.000 0.243 171 A C -1.833 175.510 177.584 -0.401 0.000 1.063 171 A CA -0.573 51.160 52.037 -0.507 0.000 0.757 171 A CB -0.594 18.368 19.000 -0.065 0.000 0.991 171 A HN 0.319 nan 8.150 nan 0.000 0.503 172 P HA 0.162 nan 4.420 nan 0.000 0.274 172 P C -0.618 176.518 177.300 -0.273 0.000 1.260 172 P CA -0.272 62.576 63.100 -0.420 0.000 0.793 172 P CB 0.418 31.757 31.700 -0.602 0.000 1.048 173 D N 0.209 120.480 120.400 -0.215 0.000 2.393 173 D HA 0.197 4.836 4.640 -0.001 0.000 0.232 173 D C -0.710 175.518 176.300 -0.121 0.000 1.192 173 D CA -0.174 53.803 54.000 -0.039 0.000 0.882 173 D CB -0.709 40.112 40.800 0.035 0.000 1.038 173 D HN 0.028 nan 8.370 nan 0.000 0.499 174 F N 3.347 123.308 119.950 0.020 0.000 2.403 174 F HA 0.246 4.772 4.527 -0.001 0.000 0.320 174 F C -0.839 174.860 175.800 -0.168 0.000 1.176 174 F CA -1.801 56.195 58.000 -0.005 0.000 1.206 174 F CB 0.511 39.559 39.000 0.080 0.000 1.235 174 F HN 0.323 nan 8.300 nan 0.000 0.565 175 P HA -0.199 nan 4.420 nan 0.000 0.216 175 P C 0.763 177.611 177.300 -0.752 0.000 1.150 175 P CA 1.799 64.681 63.100 -0.362 0.000 0.837 175 P CB -0.111 31.430 31.700 -0.265 0.000 0.786 176 Y N -2.029 118.120 120.300 -0.252 0.000 2.490 176 Y HA 0.033 4.582 4.550 -0.001 0.000 0.281 176 Y C 0.805 176.607 175.900 -0.163 0.000 1.174 176 Y CA 0.220 58.185 58.100 -0.225 0.000 1.295 176 Y CB -1.056 37.354 38.460 -0.082 0.000 1.062 176 Y HN 0.151 nan 8.280 nan 0.000 0.522 177 H N -0.437 118.747 119.070 0.190 0.000 2.820 177 H HA -0.176 4.379 4.556 -0.001 0.000 0.295 177 H C 0.286 175.707 175.328 0.155 0.000 1.187 177 H CA 1.049 57.185 56.048 0.148 0.000 1.144 177 H CB -1.814 27.992 29.762 0.074 0.000 1.354 177 H HN 0.631 nan 8.280 nan 0.000 0.395 178 D N -0.881 119.663 120.400 0.240 0.000 2.398 178 D HA 0.252 4.891 4.640 -0.001 0.000 0.210 178 D C 1.771 178.206 176.300 0.225 0.000 1.094 178 D CA 0.577 54.693 54.000 0.194 0.000 0.839 178 D CB 0.199 41.069 40.800 0.117 0.000 0.963 178 D HN 0.516 nan 8.370 nan 0.000 0.506 179 G N -0.550 108.418 108.800 0.279 0.000 2.157 179 G HA2 0.143 4.103 3.960 -0.001 0.000 0.248 179 G HA3 0.143 4.103 3.960 -0.001 0.000 0.248 179 G C 0.760 175.732 174.900 0.120 0.000 0.979 179 G CA 0.185 45.473 45.100 0.312 0.000 0.650 179 G HN 1.354 nan 8.290 nan 0.000 0.529 183 E N 0.572 120.665 120.200 -0.178 0.000 2.085 183 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 183 E C 1.506 177.872 176.600 -0.389 0.000 0.994 183 E CA 2.024 58.352 56.400 -0.119 0.000 0.801 183 E CB -0.466 29.267 29.700 0.054 0.000 0.743 183 E HN 0.368 nan 8.360 nan 0.000 0.453 184 Y N 0.378 120.082 120.300 -0.993 0.000 2.070 184 Y HA -0.281 4.268 4.550 -0.001 0.000 0.280 184 Y C 1.795 177.247 175.900 -0.747 0.000 1.148 184 Y CA 1.642 58.878 58.100 -1.440 0.000 1.125 184 Y CB -0.653 36.934 38.460 -1.455 0.000 0.975 184 Y HN 0.011 nan 8.280 nan 0.000 0.492 185 F N 0.730 120.344 119.950 -0.561 0.000 2.171 185 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 185 F C 2.787 178.397 175.800 -0.317 0.000 1.090 185 F CA 1.883 59.598 58.000 -0.474 0.000 1.293 185 F CB -1.103 37.788 39.000 -0.181 0.000 1.013 185 F HN 0.200 nan 8.300 nan 0.000 0.486 186 Q N -0.009 119.748 119.800 -0.071 0.000 2.119 186 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 186 Q C 2.324 178.287 176.000 -0.061 0.000 0.972 186 Q CA 1.309 57.089 55.803 -0.039 0.000 0.847 186 Q CB -0.180 28.547 28.738 -0.019 0.000 0.903 186 Q HN 0.351 nan 8.270 nan 0.000 0.433 187 A N -0.015 122.734 122.820 -0.117 0.000 1.898 187 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 187 A C 2.058 179.587 177.584 -0.093 0.000 1.181 187 A CA 1.632 53.630 52.037 -0.066 0.000 0.620 187 A CB -0.617 18.376 19.000 -0.012 0.000 0.819 187 A HN 0.413 nan 8.150 nan 0.000 0.442 188 V N -2.819 116.974 119.914 -0.202 0.000 2.685 188 V HA 0.377 4.496 4.120 -0.001 0.000 0.244 188 V C 1.307 177.340 176.094 -0.102 0.000 1.054 188 V CA 0.618 62.827 62.300 -0.152 0.000 1.076 188 V CB -1.223 30.456 31.823 -0.240 0.000 0.725 188 V HN 0.445 nan 8.190 nan 0.000 0.467 189 G N 2.667 111.402 108.800 -0.110 0.000 2.377 189 G HA2 0.614 4.573 3.960 -0.001 0.000 0.299 189 G HA3 0.614 4.573 3.960 -0.001 0.000 0.299 189 G C -2.725 172.150 174.900 -0.041 0.000 1.150 189 G CA -1.250 43.791 45.100 -0.098 0.000 0.847 189 G HN 0.389 nan 8.290 nan 0.000 0.501 190 P HA 0.166 nan 4.420 nan 0.000 0.274 190 P C -0.176 177.146 177.300 0.037 0.000 1.231 190 P CA -0.509 62.602 63.100 0.019 0.000 0.790 190 P CB 1.278 33.001 31.700 0.038 0.000 0.951 191 R N 2.424 122.945 120.500 0.034 0.000 2.490 191 R HA 0.322 4.661 4.340 -0.001 0.000 0.280 191 R C -0.068 176.256 176.300 0.039 0.000 1.077 191 R CA -0.532 55.592 56.100 0.040 0.000 1.065 191 R CB 0.030 30.351 30.300 0.034 0.000 1.003 191 R HN 0.446 nan 8.270 nan 0.000 0.470 192 I N 3.190 123.785 120.570 0.042 0.000 2.395 192 I HA 0.072 4.242 4.170 -0.001 0.000 0.289 192 I C 0.929 177.053 176.117 0.012 0.000 1.023 192 I CA 0.075 61.386 61.300 0.017 0.000 1.350 192 I CB 1.761 39.772 38.000 0.018 0.000 1.409 192 I HN 0.738 nan 8.210 nan 0.000 0.507 193 T N 0.197 114.749 114.554 -0.002 0.000 3.415 193 T HA 0.313 4.662 4.350 -0.001 0.000 0.282 193 T C -0.501 174.193 174.700 -0.009 0.000 1.007 193 T CA -0.485 61.615 62.100 0.000 0.000 0.958 193 T CB -0.219 68.651 68.868 0.004 0.000 1.171 193 T HN 0.614 nan 8.240 nan 0.000 0.500 194 D N -0.022 120.366 120.400 -0.020 0.000 2.085 194 D HA 0.131 4.770 4.640 -0.001 0.000 0.147 194 D C 0.880 177.155 176.300 -0.042 0.000 1.121 194 D CA -0.142 53.844 54.000 -0.025 0.000 0.941 194 D CB 0.335 41.118 40.800 -0.027 0.000 2.846 194 D HN 0.192 nan 8.370 nan 0.000 0.517 195 L N 3.241 124.447 121.223 -0.029 0.000 2.362 195 L HA 0.005 4.345 4.340 -0.001 0.000 0.219 195 L C 1.645 178.485 176.870 -0.049 0.000 1.134 195 L CA 1.646 56.464 54.840 -0.037 0.000 0.807 195 L CB -0.859 41.196 42.059 -0.006 0.000 0.927 195 L HN 0.473 nan 8.230 nan 0.000 0.447 196 N N -0.273 118.403 118.700 -0.040 0.000 2.422 196 N HA 0.003 4.742 4.740 -0.001 0.000 0.181 196 N C 0.288 175.767 175.510 -0.052 0.000 1.080 196 N CA 0.763 53.790 53.050 -0.038 0.000 0.893 196 N CB 0.185 38.658 38.487 -0.023 0.000 0.973 196 N HN 0.714 nan 8.380 nan 0.000 0.456 197 N N 0.725 119.385 118.700 -0.066 0.000 2.726 197 N HA 0.208 4.948 4.740 -0.001 0.000 0.253 197 N C -1.083 174.366 175.510 -0.102 0.000 1.530 197 N CA -0.155 52.853 53.050 -0.070 0.000 0.772 197 N CB 0.147 38.607 38.487 -0.044 0.000 1.220 197 N HN -0.060 nan 8.380 nan 0.000 0.508 198 L N 1.287 122.407 121.223 -0.172 0.000 2.473 198 L HA 0.371 4.710 4.340 -0.001 0.000 0.268 198 L C -1.273 175.488 176.870 -0.182 0.000 1.215 198 L CA -1.248 53.423 54.840 -0.282 0.000 0.823 198 L CB -0.030 41.662 42.059 -0.612 0.000 1.099 198 L HN 0.312 nan 8.230 nan 0.000 0.483 199 P HA 0.054 nan 4.420 nan 0.000 0.271 199 P C -0.819 176.507 177.300 0.044 0.000 1.218 199 P CA -0.362 62.729 63.100 -0.016 0.000 0.780 199 P CB 0.671 32.392 31.700 0.035 0.000 0.901 200 E N 1.544 121.769 120.200 0.041 0.000 2.316 200 E HA 0.190 4.539 4.350 -0.001 0.000 0.275 200 E C -0.379 176.263 176.600 0.070 0.000 1.029 200 E CA -0.477 55.958 56.400 0.059 0.000 0.871 200 E CB 0.337 30.054 29.700 0.028 0.000 1.022 200 E HN 0.381 nan 8.360 nan 0.000 0.418 201 L N 3.737 125.005 121.223 0.077 0.000 2.349 201 L HA 0.235 4.574 4.340 -0.001 0.000 0.275 201 L C 0.834 177.698 176.870 -0.008 0.000 1.115 201 L CA -0.339 54.507 54.840 0.010 0.000 0.820 201 L CB 1.150 43.175 42.059 -0.057 0.000 1.135 201 L HN 0.629 nan 8.230 nan 0.000 0.445 202 T N -1.914 112.629 114.554 -0.019 0.000 2.937 202 T HA 0.288 4.638 4.350 -0.001 0.000 0.283 202 T C 0.874 175.563 174.700 -0.019 0.000 1.012 202 T CA -0.866 61.227 62.100 -0.012 0.000 0.997 202 T CB 1.214 70.080 68.868 -0.005 0.000 1.136 202 T HN 0.424 nan 8.240 nan 0.000 0.551 203 N N 0.534 119.229 118.700 -0.010 0.000 2.142 203 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 203 N C 2.196 177.706 175.510 -0.000 0.000 1.023 203 N CA 1.586 54.632 53.050 -0.007 0.000 0.852 203 N CB -1.056 37.429 38.487 -0.003 0.000 0.998 203 N HN 0.809 nan 8.380 nan 0.000 0.424 204 A N 1.123 123.945 122.820 0.002 0.000 1.933 204 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 204 A C 2.196 179.786 177.584 0.011 0.000 1.175 204 A CA 1.288 53.330 52.037 0.009 0.000 0.628 204 A CB -0.576 18.429 19.000 0.008 0.000 0.814 204 A HN 0.322 nan 8.150 nan 0.000 0.444 205 Q N -0.695 119.103 119.800 -0.002 0.000 2.020 205 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 205 Q C 2.394 178.396 176.000 0.002 0.000 0.982 205 Q CA 1.704 57.500 55.803 -0.011 0.000 0.838 205 Q CB -0.200 28.513 28.738 -0.042 0.000 0.899 205 Q HN 0.603 nan 8.270 nan 0.000 0.423 206 R N 0.026 120.512 120.500 -0.023 0.000 2.105 206 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 206 R C 2.240 178.583 176.300 0.071 0.000 1.135 206 R CA 1.144 57.240 56.100 -0.008 0.000 0.967 206 R CB -0.356 29.920 30.300 -0.040 0.000 0.861 206 R HN 0.232 nan 8.270 nan 0.000 0.442 207 A N 1.108 123.958 122.820 0.049 0.000 1.898 207 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 207 A C 2.361 179.988 177.584 0.072 0.000 1.181 207 A CA 1.564 53.634 52.037 0.055 0.000 0.620 207 A CB -0.596 18.424 19.000 0.034 0.000 0.819 207 A HN 0.387 nan 8.150 nan 0.000 0.442 208 A N -1.332 121.531 122.820 0.071 0.000 1.933 208 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 208 A C 1.969 179.616 177.584 0.105 0.000 1.175 208 A CA 1.518 53.599 52.037 0.073 0.000 0.628 208 A CB -0.754 18.277 19.000 0.052 0.000 0.814 208 A HN 0.601 nan 8.150 nan 0.000 0.444 209 F N 0.940 120.866 119.950 -0.041 0.000 2.147 209 F HA -0.245 4.282 4.527 -0.001 0.000 0.301 209 F C 2.419 178.253 175.800 0.058 0.000 1.084 209 F CA 1.279 59.259 58.000 -0.033 0.000 1.268 209 F CB -0.313 38.639 39.000 -0.079 0.000 1.009 209 F HN 0.267 nan 8.300 nan 0.000 0.486 210 A N -0.810 122.038 122.820 0.047 0.000 1.871 210 A HA -0.046 4.273 4.320 -0.001 0.000 0.211 210 A C 2.288 179.852 177.584 -0.032 0.000 1.207 210 A CA 1.303 53.312 52.037 -0.047 0.000 0.620 210 A CB -1.282 17.713 19.000 -0.008 0.000 0.860 210 A HN 0.416 nan 8.150 nan 0.000 0.450 211 S N -0.179 115.529 115.700 0.013 0.000 2.423 211 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 211 S C 1.318 175.935 174.600 0.028 0.000 1.014 211 S CA 1.374 59.582 58.200 0.014 0.000 0.965 211 S CB -0.229 62.986 63.200 0.025 0.000 0.785 211 S HN 0.460 nan 8.310 nan 0.000 0.495 212 E N 1.473 121.715 120.200 0.071 0.000 2.442 212 E HA 0.322 4.671 4.350 -0.001 0.000 0.195 212 E C 2.209 178.924 176.600 0.192 0.000 1.030 212 E CA 0.712 57.203 56.400 0.153 0.000 0.869 212 E CB -0.613 29.223 29.700 0.226 0.000 0.857 212 E HN 0.629 nan 8.360 nan 0.000 0.505 213 A N 2.343 125.189 122.820 0.044 0.000 1.903 213 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 213 A C -0.306 177.176 177.584 -0.171 0.000 1.191 213 A CA 1.606 53.529 52.037 -0.190 0.000 0.638 213 A CB -1.546 17.251 19.000 -0.337 0.000 0.823 213 A HN 0.181 nan 8.150 nan 0.000 0.451 214 P HA -0.070 nan 4.420 nan 0.000 0.221 214 P C 1.364 178.563 177.300 -0.168 0.000 1.150 214 P CA 1.135 64.131 63.100 -0.175 0.000 0.800 214 P CB -0.083 31.533 31.700 -0.139 0.000 0.787 215 K N -1.700 118.619 120.400 -0.135 0.000 2.360 215 K HA -0.095 4.224 4.320 -0.001 0.000 0.201 215 K C 0.837 177.255 176.600 -0.304 0.000 1.046 215 K CA 1.033 57.176 56.287 -0.240 0.000 0.945 215 K CB -1.252 31.025 32.500 -0.371 0.000 0.750 215 K HN 0.429 nan 8.250 nan 0.000 0.464 216 Y N -0.955 119.337 120.300 -0.013 0.000 2.696 216 Y HA 0.371 4.921 4.550 -0.001 0.000 0.260 216 Y C 1.306 177.002 175.900 -0.341 0.000 1.165 216 Y CA -0.362 57.720 58.100 -0.030 0.000 1.189 216 Y CB 0.570 38.850 38.460 -0.299 0.000 1.180 216 Y HN 0.199 nan 8.280 nan 0.000 0.538 217 G N 1.433 109.809 108.800 -0.708 0.000 2.221 217 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 217 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 217 G C -0.267 174.388 174.900 -0.409 0.000 1.041 217 G CA 0.230 44.589 45.100 -1.236 0.000 0.807 217 G HN 0.408 nan 8.290 nan 0.000 0.502 218 I N -0.094 120.266 120.570 -0.350 0.000 2.436 218 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 218 I C -0.634 175.345 176.117 -0.230 0.000 1.010 218 I CA -1.075 60.017 61.300 -0.347 0.000 1.098 218 I CB 1.847 39.461 38.000 -0.644 0.000 1.266 218 I HN -0.100 nan 8.210 nan 0.000 0.434 219 N N 5.183 123.827 118.700 -0.094 0.000 2.462 219 N HA 0.225 4.965 4.740 -0.001 0.000 0.242 219 N C -0.739 174.790 175.510 0.033 0.000 1.010 219 N CA -0.322 52.708 53.050 -0.032 0.000 0.939 219 N CB 1.309 39.794 38.487 -0.003 0.000 1.127 219 N HN 0.469 nan 8.380 nan 0.000 0.509 220 Q N 1.533 121.309 119.800 -0.040 0.000 2.333 220 Q HA 0.340 4.680 4.340 -0.001 0.000 0.265 220 Q C -0.500 175.377 176.000 -0.205 0.000 0.989 220 Q CA -0.728 55.003 55.803 -0.120 0.000 0.842 220 Q CB 0.795 29.334 28.738 -0.332 0.000 1.262 220 Q HN 0.564 nan 8.270 nan 0.000 0.451 221 S N 2.065 117.456 115.700 -0.515 0.000 2.572 221 S HA 0.190 4.659 4.470 -0.001 0.000 0.279 221 S C 0.640 175.002 174.600 -0.397 0.000 1.341 221 S CA 0.083 57.739 58.200 -0.906 0.000 1.043 221 S CB 1.062 63.392 63.200 -1.450 0.000 0.887 221 S HN 0.760 nan 8.310 nan 0.000 0.516 222 S N 0.251 115.768 115.700 -0.305 0.000 2.517 222 S HA 0.228 4.697 4.470 -0.001 0.000 0.214 222 S C -0.057 174.591 174.600 0.080 0.000 0.991 222 S CA -0.506 57.667 58.200 -0.044 0.000 0.906 222 S CB -0.710 62.520 63.200 0.050 0.000 0.789 222 S HN 0.956 nan 8.310 nan 0.000 0.513 223 Y N -1.607 118.614 120.300 -0.132 0.000 2.553 223 Y HA 0.747 5.296 4.550 -0.001 0.000 0.347 223 Y C -0.258 175.593 175.900 -0.082 0.000 1.019 223 Y CA -2.905 55.157 58.100 -0.064 0.000 1.032 223 Y CB 0.068 38.507 38.460 -0.036 0.000 1.284 223 Y HN -0.033 nan 8.280 nan 0.000 0.466 227 Y N 0.532 120.613 120.300 -0.364 0.000 2.458 227 Y HA 0.383 4.932 4.550 -0.001 0.000 0.256 227 Y C 0.419 176.190 175.900 -0.214 0.000 1.159 227 Y CA 0.113 58.040 58.100 -0.288 0.000 1.261 227 Y CB 0.997 39.250 38.460 -0.346 0.000 1.119 227 Y HN -0.157 nan 8.280 nan 0.000 0.524 228 V N 0.761 120.650 119.914 -0.041 0.000 2.435 228 V HA 0.234 4.353 4.120 -0.001 0.000 0.290 228 V C 0.557 176.651 176.094 0.000 0.000 1.030 228 V CA -0.551 61.722 62.300 -0.045 0.000 0.881 228 V CB 1.856 33.624 31.823 -0.091 0.000 0.983 228 V HN 0.049 nan 8.190 nan 0.000 0.445 229 N N 2.249 120.951 118.700 0.003 0.000 2.428 229 N HA 0.059 4.798 4.740 -0.001 0.000 0.181 229 N C 0.515 176.027 175.510 0.003 0.000 1.028 229 N CA 1.101 54.158 53.050 0.013 0.000 0.877 229 N CB 0.603 39.101 38.487 0.018 0.000 1.064 229 N HN 0.887 nan 8.380 nan 0.000 0.434 230 T N -1.616 112.925 114.554 -0.023 0.000 2.900 230 T HA 0.559 4.909 4.350 -0.001 0.000 0.303 230 T C -1.005 173.654 174.700 -0.069 0.000 1.142 230 T CA -0.867 61.210 62.100 -0.039 0.000 1.007 230 T CB 1.616 70.450 68.868 -0.057 0.000 1.156 230 T HN -0.117 nan 8.240 nan 0.000 0.490 231 I N 2.155 122.703 120.570 -0.038 0.000 2.406 231 I HA 0.632 4.801 4.170 -0.001 0.000 0.290 231 I C 0.222 176.328 176.117 -0.017 0.000 0.999 231 I CA -0.573 60.718 61.300 -0.015 0.000 1.124 231 I CB 1.288 39.326 38.000 0.063 0.000 1.289 231 I HN 0.895 nan 8.210 nan 0.000 0.441 232 S N 3.356 119.019 115.700 -0.061 0.000 2.638 232 S HA 0.431 4.900 4.470 -0.001 0.000 0.302 232 S C 0.368 175.056 174.600 0.148 0.000 1.096 232 S CA -0.354 57.857 58.200 0.018 0.000 0.953 232 S CB 1.936 65.117 63.200 -0.031 0.000 1.107 232 S HN 0.638 nan 8.310 nan 0.000 0.503 233 D N 1.056 121.545 120.400 0.149 0.000 2.355 233 D HA 0.197 4.836 4.640 -0.001 0.000 0.206 233 D C 0.460 176.848 176.300 0.147 0.000 1.010 233 D CA 0.530 54.613 54.000 0.138 0.000 0.875 233 D CB 0.165 41.022 40.800 0.095 0.000 0.966 233 D HN 0.621 nan 8.370 nan 0.000 0.512 234 K N 0.960 121.470 120.400 0.183 0.000 2.250 234 K HA 0.315 4.635 4.320 -0.001 0.000 0.285 234 K C -0.186 176.501 176.600 0.145 0.000 1.097 234 K CA -0.545 55.827 56.287 0.142 0.000 0.913 234 K CB -0.218 32.358 32.500 0.126 0.000 1.179 234 K HN 0.093 nan 8.250 nan 0.000 0.462 235 L N 4.830 126.092 121.223 0.066 0.000 2.456 235 L HA 0.295 4.635 4.340 -0.001 0.000 0.277 235 L C -2.188 174.607 176.870 -0.125 0.000 1.124 235 L CA -2.205 52.626 54.840 -0.015 0.000 0.880 235 L CB 0.485 42.536 42.059 -0.013 0.000 1.192 235 L HN 0.516 nan 8.230 nan 0.000 0.463 236 P HA 0.175 nan 4.420 nan 0.000 0.272 236 P C 0.264 177.455 177.300 -0.181 0.000 1.223 236 P CA -0.084 62.853 63.100 -0.271 0.000 0.784 236 P CB 0.700 32.130 31.700 -0.451 0.000 0.923 237 A N 2.428 125.173 122.820 -0.125 0.000 1.908 237 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 237 A C 1.979 179.500 177.584 -0.106 0.000 1.181 237 A CA 1.681 53.662 52.037 -0.095 0.000 0.627 237 A CB -1.097 17.864 19.000 -0.065 0.000 0.818 237 A HN 0.731 nan 8.150 nan 0.000 0.445 238 Q N -0.093 119.642 119.800 -0.108 0.000 2.172 238 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 238 Q C 1.989 177.902 176.000 -0.145 0.000 0.964 238 Q CA 1.623 57.369 55.803 -0.095 0.000 0.855 238 Q CB -0.494 28.212 28.738 -0.054 0.000 0.918 238 Q HN 0.675 nan 8.270 nan 0.000 0.444 239 I N 1.761 122.212 120.570 -0.199 0.000 2.163 239 I HA -0.203 3.967 4.170 -0.001 0.000 0.240 239 I C 2.648 178.595 176.117 -0.283 0.000 1.081 239 I CA 1.092 62.206 61.300 -0.310 0.000 1.353 239 I CB -0.609 37.203 38.000 -0.313 0.000 1.054 239 I HN 0.245 nan 8.210 nan 0.000 0.407 240 A N 1.102 123.802 122.820 -0.200 0.000 1.986 240 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 240 A C 2.508 180.015 177.584 -0.127 0.000 1.171 240 A CA 2.556 54.506 52.037 -0.146 0.000 0.640 240 A CB -0.880 18.058 19.000 -0.102 0.000 0.811 240 A HN 0.447 nan 8.150 nan 0.000 0.451 241 K N -0.341 119.983 120.400 -0.127 0.000 2.296 241 K HA 0.373 4.692 4.320 -0.001 0.000 0.200 241 K C 0.809 177.332 176.600 -0.129 0.000 1.048 241 K CA 0.706 56.923 56.287 -0.116 0.000 0.966 241 K CB -0.969 31.477 32.500 -0.089 0.000 0.754 241 K HN 0.539 nan 8.250 nan 0.000 0.466 242 L N 1.933 123.079 121.223 -0.128 0.000 2.601 242 L HA 0.024 4.363 4.340 -0.001 0.000 0.277 242 L C 0.408 177.261 176.870 -0.029 0.000 1.219 242 L CA 0.396 55.195 54.840 -0.069 0.000 0.915 242 L CB 0.259 42.235 42.059 -0.138 0.000 1.160 242 L HN 0.595 nan 8.230 nan 0.000 0.494 243 K N 2.192 122.571 120.400 -0.034 0.000 2.551 243 K HA 0.477 4.797 4.320 -0.001 0.000 0.269 243 K C -1.029 175.334 176.600 -0.396 0.000 0.949 243 K CA -1.040 55.139 56.287 -0.179 0.000 0.849 243 K CB 1.740 34.063 32.500 -0.295 0.000 1.411 243 K HN 0.222 nan 8.250 nan 0.000 0.432 244 N N 1.680 119.995 118.700 -0.641 0.000 2.700 244 N HA 0.143 4.883 4.740 -0.001 0.000 0.242 244 N C -1.006 174.487 175.510 -0.028 0.000 1.541 244 N CA -0.208 52.547 53.050 -0.490 0.000 0.764 244 N CB 0.844 38.739 38.487 -0.987 0.000 1.319 244 N HN 0.673 nan 8.380 nan 0.000 0.518 245 D N 0.558 120.982 120.400 0.040 0.000 2.218 245 D HA -0.144 4.496 4.640 -0.001 0.000 0.204 245 D C 1.689 178.004 176.300 0.024 0.000 0.976 245 D CA 0.888 54.947 54.000 0.098 0.000 0.853 245 D CB 0.447 41.361 40.800 0.191 0.000 0.939 245 D HN 0.560 nan 8.370 nan 0.000 0.481 246 K N 0.771 121.177 120.400 0.010 0.000 1.978 246 K HA -0.183 4.137 4.320 -0.001 0.000 0.214 246 K C 1.291 177.865 176.600 -0.044 0.000 1.049 246 K CA 1.577 57.860 56.287 -0.007 0.000 0.939 246 K CB -0.005 32.494 32.500 -0.002 0.000 0.721 246 K HN -0.076 nan 8.250 nan 0.000 0.441 247 D N 0.824 121.212 120.400 -0.020 0.000 2.178 247 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 247 D C 1.879 177.981 176.300 -0.331 0.000 0.980 247 D CA 0.626 54.583 54.000 -0.072 0.000 0.842 247 D CB -0.077 40.785 40.800 0.104 0.000 0.948 247 D HN 0.166 nan 8.370 nan 0.000 0.472 248 L N 1.421 122.375 121.223 -0.448 0.000 2.027 248 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 248 L C 1.945 178.507 176.870 -0.514 0.000 1.074 248 L CA 1.731 56.069 54.840 -0.837 0.000 0.745 248 L CB -0.611 40.834 42.059 -1.024 0.000 0.898 248 L HN -0.088 nan 8.230 nan 0.000 0.433 249 E N -0.575 119.477 120.200 -0.247 0.000 2.130 249 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 249 E C 1.139 177.665 176.600 -0.124 0.000 0.998 249 E CA 0.702 57.050 56.400 -0.086 0.000 0.806 249 E CB -0.113 29.592 29.700 0.008 0.000 0.738 249 E HN 0.270 nan 8.360 nan 0.000 0.459 253 E N 0.756 120.933 120.200 -0.038 0.000 2.110 253 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 253 E C 2.039 178.671 176.600 0.053 0.000 0.988 253 E CA 1.756 58.159 56.400 0.005 0.000 0.804 253 E CB 0.061 29.759 29.700 -0.003 0.000 0.745 253 E HN 0.504 nan 8.360 nan 0.000 0.458 254 V N 1.509 121.470 119.914 0.078 0.000 2.343 254 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 254 V C 2.216 178.432 176.094 0.204 0.000 1.051 254 V CA 1.499 63.897 62.300 0.164 0.000 1.036 254 V CB -0.374 31.615 31.823 0.277 0.000 0.654 254 V HN 0.259 nan 8.190 nan 0.000 0.451 255 I N -0.305 120.383 120.570 0.197 0.000 2.202 255 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 255 I C 2.569 178.801 176.117 0.192 0.000 1.091 255 I CA 1.554 62.977 61.300 0.207 0.000 1.368 255 I CB -0.437 37.658 38.000 0.158 0.000 1.058 255 I HN 0.358 nan 8.210 nan 0.000 0.410 256 E N 1.114 121.382 120.200 0.114 0.000 2.077 256 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 256 E C 2.363 179.010 176.600 0.078 0.000 0.989 256 E CA 1.338 57.784 56.400 0.077 0.000 0.800 256 E CB -0.228 29.494 29.700 0.036 0.000 0.746 256 E HN 0.512 nan 8.360 nan 0.000 0.452 257 A N 1.384 124.260 122.820 0.093 0.000 1.883 257 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 257 A C 2.026 179.673 177.584 0.104 0.000 1.186 257 A CA 1.442 53.529 52.037 0.084 0.000 0.624 257 A CB -0.873 18.182 19.000 0.093 0.000 0.822 257 A HN 0.355 nan 8.150 nan 0.000 0.444 258 F N 1.495 121.465 119.950 0.032 0.000 2.126 258 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 258 F C 2.038 177.850 175.800 0.021 0.000 1.096 258 F CA 2.119 60.137 58.000 0.029 0.000 1.255 258 F CB -0.293 38.728 39.000 0.036 0.000 0.997 258 F HN 0.220 nan 8.300 nan 0.000 0.479 259 N N 0.481 119.156 118.700 -0.042 0.000 2.309 259 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 259 N C 1.791 177.207 175.510 -0.156 0.000 1.018 259 N CA 0.925 53.891 53.050 -0.139 0.000 0.876 259 N CB -0.297 38.203 38.487 0.021 0.000 0.972 259 N HN 0.430 nan 8.380 nan 0.000 0.434 260 R N -0.367 120.075 120.500 -0.097 0.000 2.275 260 R HA 0.053 4.392 4.340 -0.001 0.000 0.199 260 R C 1.029 177.266 176.300 -0.104 0.000 0.989 260 R CA 0.651 56.704 56.100 -0.078 0.000 1.016 260 R CB 0.305 30.584 30.300 -0.035 0.000 0.918 260 R HN 0.259 nan 8.270 nan 0.000 0.473 261 G N 1.027 109.727 108.800 -0.166 0.000 2.192 261 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.193 261 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.193 261 G C -0.208 174.640 174.900 -0.087 0.000 0.999 261 G CA -0.132 44.871 45.100 -0.162 0.000 0.659 261 G HN 0.349 nan 8.290 nan 0.000 0.503 262 D N 1.298 121.675 120.400 -0.039 0.000 2.520 262 D HA 0.440 5.079 4.640 -0.001 0.000 0.243 262 D C 1.436 177.765 176.300 0.048 0.000 1.160 262 D CA 1.132 55.141 54.000 0.015 0.000 0.877 262 D CB 0.949 41.774 40.800 0.041 0.000 1.150 262 D HN 0.639 nan 8.370 nan 0.000 0.494 263 K N 1.753 122.178 120.400 0.042 0.000 2.444 263 K HA -0.011 4.309 4.320 -0.001 0.000 0.193 263 K C 1.798 178.440 176.600 0.070 0.000 1.024 263 K CA 0.853 57.175 56.287 0.060 0.000 1.077 263 K CB -0.393 32.130 32.500 0.037 0.000 0.833 263 K HN 0.543 nan 8.250 nan 0.000 0.517 264 S N -0.297 115.443 115.700 0.066 0.000 2.528 264 S HA 0.113 4.582 4.470 -0.001 0.000 0.219 264 S C 0.900 175.543 174.600 0.072 0.000 0.985 264 S CA 0.432 58.667 58.200 0.058 0.000 0.914 264 S CB -0.877 62.350 63.200 0.046 0.000 0.776 264 S HN 0.660 nan 8.310 nan 0.000 0.526 265 V N -0.622 119.356 119.914 0.106 0.000 3.019 265 V HA 0.912 5.032 4.120 -0.001 0.000 0.317 265 V C -0.355 175.829 176.094 0.149 0.000 1.094 265 V CA -0.194 62.177 62.300 0.117 0.000 1.000 265 V CB 1.353 33.262 31.823 0.143 0.000 1.060 265 V HN 0.365 nan 8.190 nan 0.000 0.443 266 T N 0.134 114.739 114.554 0.085 0.000 2.921 266 T HA 0.640 4.989 4.350 -0.001 0.000 0.297 266 T C -0.833 173.767 174.700 -0.167 0.000 1.013 266 T CA -0.395 61.744 62.100 0.065 0.000 0.990 266 T CB 0.823 69.739 68.868 0.081 0.000 1.023 266 T HN 1.065 nan 8.240 nan 0.000 0.447 267 c N 3.684 121.951 118.600 -0.555 0.000 2.507 267 c HA 0.992 5.561 4.570 -0.001 0.000 0.319 267 c C 0.344 174.138 174.090 -0.494 0.000 1.208 267 c CA -0.445 55.428 56.329 -0.760 0.000 1.619 267 c CB 0.925 42.626 42.510 -1.349 0.000 2.230 267 c HN 1.215 nan 8.230 nan 0.000 0.492 268 S N 0.000 115.578 115.700 -0.203 0.000 2.498 268 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 268 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 268 S CB 0.000 63.308 63.200 0.181 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517