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 2j3o_1_B DATA FIRST_RESID 70 DATA SEQUENCE PXPcLTGPRT cKDLLDRGHF LSGWHTIYLP DcRPLTVLcD MDTDGGGWTV DATA SEQUENCE FQRRVDGSVD FYRDWATYKQ GFGSRLGEFW LGNDNIHALT AQGTSELRTD DATA SEQUENCE LVDFEDNYQF AKYRSFKVAD EAEKYNLVLG AFVEGSAGDS LTFHNNQSFS DATA SEQUENCE TKDQDNDLNT GNcAVMFQGA WWYKNcHTSN LNGRYLRGTH GSFANGINWK DATA SEQUENCE SGKGYNYSYK VSEMKVRPA 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 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P C 0.000 177.296 177.300 -0.006 0.000 1.155 70 P CA 0.000 63.102 63.100 0.003 0.000 0.800 70 P CB 0.000 31.701 31.700 0.002 0.000 0.726 73 c N 2.432 121.035 118.600 0.005 0.000 2.482 73 c HA 0.382 4.952 4.570 0.000 0.000 0.378 73 c C 1.633 175.707 174.090 -0.026 0.000 1.284 73 c CA -0.409 55.917 56.329 -0.005 0.000 1.826 73 c CB -1.492 41.034 42.510 0.025 0.000 2.473 73 c HN 0.549 nan 8.230 nan 0.000 0.562 74 L N 4.602 125.799 121.223 -0.042 0.000 2.591 74 L HA 0.212 4.552 4.340 0.000 0.000 0.228 74 L C 2.047 178.870 176.870 -0.078 0.000 1.133 74 L CA 0.893 55.704 54.840 -0.049 0.000 0.880 74 L CB -1.651 40.385 42.059 -0.039 0.000 1.033 74 L HN 0.636 nan 8.230 nan 0.000 0.450 75 T N 0.025 114.509 114.554 -0.117 0.000 2.652 75 T HA 0.161 4.512 4.350 0.000 0.000 0.267 75 T C 0.970 175.547 174.700 -0.205 0.000 1.039 75 T CA 1.727 63.718 62.100 -0.181 0.000 1.153 75 T CB -0.206 68.509 68.868 -0.255 0.000 0.863 75 T HN 0.699 nan 8.240 nan 0.000 0.428 76 G N 0.243 108.904 108.800 -0.231 0.000 2.772 76 G HA2 0.512 4.472 3.960 0.000 0.000 0.284 76 G HA3 0.512 4.472 3.960 0.000 0.000 0.284 76 G C -2.921 171.977 174.900 -0.003 0.000 1.217 76 G CA -0.780 44.234 45.100 -0.143 0.000 0.831 76 G HN 0.056 nan 8.290 nan 0.000 0.523 77 P HA 0.300 nan 4.420 nan 0.000 0.271 77 P C -0.130 177.244 177.300 0.123 0.000 1.233 77 P CA -0.008 63.144 63.100 0.087 0.000 0.764 77 P CB 1.494 33.230 31.700 0.060 0.000 0.825 78 R N 1.097 121.625 120.500 0.047 0.000 2.254 78 R HA 0.134 4.474 4.340 0.000 0.000 0.195 78 R C 0.862 177.157 176.300 -0.009 0.000 0.957 78 R CA 0.653 56.774 56.100 0.036 0.000 1.024 78 R CB 0.148 30.454 30.300 0.010 0.000 0.952 78 R HN 0.621 nan 8.270 nan 0.000 0.484 79 T N -5.462 109.070 114.554 -0.036 0.000 2.821 79 T HA 0.150 4.500 4.350 0.000 0.000 0.306 79 T C 0.780 175.420 174.700 -0.100 0.000 1.313 79 T CA -0.977 61.084 62.100 -0.065 0.000 1.012 79 T CB 1.219 70.040 68.868 -0.079 0.000 1.298 79 T HN -0.048 nan 8.240 nan 0.000 0.502 80 c N 0.644 119.175 118.600 -0.116 0.000 2.422 80 c HA 0.012 4.582 4.570 0.000 0.000 0.279 80 c C 2.693 176.677 174.090 -0.178 0.000 1.305 80 c CA 1.062 57.295 56.329 -0.161 0.000 1.757 80 c CB -1.216 41.218 42.510 -0.126 0.000 1.962 80 c HN 1.046 nan 8.230 nan 0.000 0.499 81 K N 1.678 121.976 120.400 -0.170 0.000 2.063 81 K HA -0.142 4.179 4.320 0.000 0.000 0.208 81 K C 1.460 177.975 176.600 -0.143 0.000 1.048 81 K CA 1.838 58.020 56.287 -0.176 0.000 0.928 81 K CB -0.606 31.783 32.500 -0.185 0.000 0.713 81 K HN 0.408 nan 8.250 nan 0.000 0.442 82 D N 0.048 120.377 120.400 -0.118 0.000 2.117 82 D HA -0.141 4.500 4.640 0.000 0.000 0.197 82 D C 1.947 178.186 176.300 -0.101 0.000 0.987 82 D CA 1.075 55.020 54.000 -0.091 0.000 0.829 82 D CB -0.116 40.647 40.800 -0.061 0.000 0.961 82 D HN 0.203 nan 8.370 nan 0.000 0.460 83 L N 0.158 121.294 121.223 -0.146 0.000 2.093 83 L HA -0.136 4.205 4.340 0.000 0.000 0.208 83 L C 2.368 179.156 176.870 -0.137 0.000 1.085 83 L CA 0.383 55.114 54.840 -0.181 0.000 0.755 83 L CB -0.255 41.544 42.059 -0.433 0.000 0.904 83 L HN 0.069 nan 8.230 nan 0.000 0.435 84 L N -0.250 120.851 121.223 -0.203 0.000 2.046 84 L HA -0.208 4.132 4.340 0.000 0.000 0.208 84 L C 1.925 178.625 176.870 -0.284 0.000 1.077 84 L CA 1.878 56.562 54.840 -0.260 0.000 0.747 84 L CB -0.641 41.300 42.059 -0.198 0.000 0.896 84 L HN 0.163 nan 8.230 nan 0.000 0.432 85 D N -0.270 120.024 120.400 -0.176 0.000 2.218 85 D HA -0.110 4.530 4.640 0.000 0.000 0.204 85 D C 1.345 177.568 176.300 -0.129 0.000 0.976 85 D CA 0.834 54.754 54.000 -0.132 0.000 0.853 85 D CB -0.074 40.672 40.800 -0.090 0.000 0.939 85 D HN 0.291 nan 8.370 nan 0.000 0.481 86 R N -0.151 120.278 120.500 -0.117 0.000 2.721 86 R HA 0.265 4.605 4.340 0.000 0.000 0.296 86 R C 0.785 176.952 176.300 -0.223 0.000 1.174 86 R CA 0.131 56.174 56.100 -0.096 0.000 1.129 86 R CB 0.053 30.352 30.300 -0.002 0.000 1.316 86 R HN 0.102 nan 8.270 nan 0.000 0.571 87 G N 1.157 109.719 108.800 -0.396 0.000 2.176 87 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 87 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 87 G C -0.467 173.968 174.900 -0.776 0.000 1.024 87 G CA 0.030 44.748 45.100 -0.637 0.000 0.755 87 G HN 0.537 nan 8.290 nan 0.000 0.507 88 H N -0.690 118.037 119.070 -0.571 0.000 2.818 88 H HA 0.509 5.065 4.556 0.000 0.000 0.269 88 H C 0.711 175.795 175.328 -0.407 0.000 1.277 88 H CA -0.541 55.294 56.048 -0.355 0.000 1.290 88 H CB 0.177 29.745 29.762 -0.323 0.000 1.479 88 H HN 0.204 nan 8.280 nan 0.000 0.507 89 F N 1.172 121.154 119.950 0.053 0.000 2.754 89 F HA 0.119 4.647 4.527 0.000 0.000 0.297 89 F C 0.100 175.930 175.800 0.049 0.000 1.122 89 F CA -0.127 57.891 58.000 0.030 0.000 1.400 89 F CB 0.327 39.330 39.000 0.004 0.000 1.117 89 F HN 0.319 nan 8.300 nan 0.000 0.587 90 L N -0.188 121.173 121.223 0.231 0.000 2.307 90 L HA 0.321 4.662 4.340 0.000 0.000 0.282 90 L C 0.626 177.596 176.870 0.166 0.000 1.051 90 L CA -0.367 54.580 54.840 0.178 0.000 0.804 90 L CB 1.191 43.349 42.059 0.164 0.000 1.197 90 L HN -0.199 nan 8.230 nan 0.000 0.431 91 S N 1.128 116.894 115.700 0.111 0.000 2.579 91 S HA 0.719 5.189 4.470 0.000 0.000 0.275 91 S C 0.348 174.997 174.600 0.082 0.000 1.345 91 S CA 0.285 58.532 58.200 0.079 0.000 1.031 91 S CB 0.798 64.016 63.200 0.029 0.000 0.892 91 S HN 0.988 nan 8.310 nan 0.000 0.529 92 G N 0.703 109.520 108.800 0.029 0.000 2.341 92 G HA2 0.248 4.208 3.960 0.000 0.000 0.293 92 G HA3 0.248 4.208 3.960 0.000 0.000 0.293 92 G C -2.149 172.635 174.900 -0.193 0.000 1.298 92 G CA -1.167 43.896 45.100 -0.061 0.000 0.868 92 G HN 0.573 nan 8.290 nan 0.000 0.540 93 W N 0.672 121.869 121.300 -0.173 0.000 2.304 93 W HA 0.678 5.338 4.660 0.000 0.000 0.313 93 W C 0.460 176.739 176.519 -0.401 0.000 1.323 93 W CA 0.453 57.677 57.345 -0.202 0.000 1.223 93 W CB 0.730 30.078 29.460 -0.186 0.000 1.237 93 W HN 0.607 nan 8.180 nan 0.000 0.535 94 H N -0.300 118.796 119.070 0.043 0.000 2.980 94 H HA 0.392 4.948 4.556 0.000 0.000 0.367 94 H C -0.361 174.929 175.328 -0.064 0.000 1.206 94 H CA -1.019 54.996 56.048 -0.054 0.000 1.126 94 H CB 2.007 31.668 29.762 -0.169 0.000 1.838 94 H HN 0.191 nan 8.280 nan 0.000 0.552 95 T N 2.132 116.701 114.554 0.025 0.000 2.767 95 T HA 0.572 4.922 4.350 0.000 0.000 0.288 95 T C -0.025 174.568 174.700 -0.179 0.000 0.963 95 T CA -0.694 61.341 62.100 -0.108 0.000 1.019 95 T CB -0.229 68.540 68.868 -0.165 0.000 0.923 95 T HN 0.523 nan 8.240 nan 0.000 0.468 96 I N 1.698 122.122 120.570 -0.242 0.000 2.982 96 I HA 0.656 4.826 4.170 0.000 0.000 0.312 96 I C -1.469 174.372 176.117 -0.459 0.000 1.041 96 I CA -1.702 59.471 61.300 -0.213 0.000 1.053 96 I CB 1.738 39.684 38.000 -0.091 0.000 1.248 96 I HN 0.521 nan 8.210 nan 0.000 0.471 97 Y N 2.668 122.952 120.300 -0.026 0.000 2.388 97 Y HA 0.556 5.106 4.550 0.000 0.000 0.328 97 Y C -0.069 175.814 175.900 -0.029 0.000 0.963 97 Y CA -0.548 57.537 58.100 -0.024 0.000 1.240 97 Y CB 1.444 39.890 38.460 -0.023 0.000 1.118 97 Y HN 0.375 nan 8.280 nan 0.000 0.484 98 L N 5.090 126.343 121.223 0.050 0.000 2.475 98 L HA 0.204 4.544 4.340 0.000 0.000 0.250 98 L C -1.159 175.734 176.870 0.037 0.000 1.224 98 L CA -1.571 53.280 54.840 0.018 0.000 0.821 98 L CB 0.046 42.095 42.059 -0.016 0.000 1.141 98 L HN 0.356 nan 8.230 nan 0.000 0.494 99 P HA -0.276 nan 4.420 nan 0.000 0.224 99 P C 0.292 177.601 177.300 0.016 0.000 1.130 99 P CA 1.683 64.781 63.100 -0.002 0.000 0.976 99 P CB 0.052 31.735 31.700 -0.029 0.000 0.781 100 D N -1.997 118.416 120.400 0.022 0.000 2.870 100 D HA 0.069 4.709 4.640 0.000 0.000 0.241 100 D C -0.306 176.023 176.300 0.049 0.000 1.234 100 D CA -0.148 53.869 54.000 0.028 0.000 0.844 100 D CB -1.424 39.391 40.800 0.026 0.000 1.051 100 D HN 0.114 nan 8.370 nan 0.000 0.469 101 c N 0.469 119.111 118.600 0.069 0.000 3.860 101 c HA -0.247 4.323 4.570 0.000 0.000 0.292 101 c C 1.043 175.251 174.090 0.196 0.000 1.445 101 c CA 0.070 56.488 56.329 0.148 0.000 2.040 101 c CB -2.354 40.203 42.510 0.078 0.000 1.314 101 c HN 0.417 nan 8.230 nan 0.000 0.678 102 R N 2.076 122.642 120.500 0.110 0.000 2.296 102 R HA 0.232 4.572 4.340 0.000 0.000 0.323 102 R C -1.883 174.412 176.300 -0.008 0.000 1.067 102 R CA -0.907 55.228 56.100 0.058 0.000 0.946 102 R CB 0.736 31.049 30.300 0.021 0.000 0.991 102 R HN 0.334 nan 8.270 nan 0.000 0.448 103 P HA 0.091 nan 4.420 nan 0.000 0.280 103 P C -1.000 176.169 177.300 -0.219 0.000 1.244 103 P CA -0.044 62.849 63.100 -0.345 0.000 0.784 103 P CB 1.126 32.651 31.700 -0.292 0.000 0.913 104 L N 2.709 123.785 121.223 -0.245 0.000 2.408 104 L HA 0.350 4.690 4.340 0.000 0.000 0.268 104 L C -0.229 176.572 176.870 -0.116 0.000 0.986 104 L CA -0.530 54.228 54.840 -0.136 0.000 0.820 104 L CB 2.448 44.450 42.059 -0.094 0.000 1.303 104 L HN 0.271 nan 8.230 nan 0.000 0.411 105 T N 3.694 118.215 114.554 -0.055 0.000 2.749 105 T HA 0.423 4.773 4.350 0.000 0.000 0.295 105 T C -0.144 174.677 174.700 0.201 0.000 0.936 105 T CA -0.340 61.784 62.100 0.040 0.000 1.060 105 T CB 0.960 69.834 68.868 0.009 0.000 0.904 105 T HN 0.406 nan 8.240 nan 0.000 0.500 106 V N 1.956 121.976 119.914 0.178 0.000 3.001 106 V HA 0.770 4.890 4.120 0.000 0.000 0.314 106 V C -0.655 175.236 176.094 -0.339 0.000 1.099 106 V CA -1.495 60.815 62.300 0.018 0.000 0.989 106 V CB 1.798 33.590 31.823 -0.051 0.000 1.040 106 V HN 0.600 nan 8.190 nan 0.000 0.434 107 L N 3.349 123.991 121.223 -0.968 0.000 2.281 107 L HA 0.611 4.951 4.340 0.000 0.000 0.285 107 L C -0.138 176.482 176.870 -0.417 0.000 1.074 107 L CA 0.176 54.334 54.840 -1.138 0.000 0.817 107 L CB -0.009 41.238 42.059 -1.353 0.000 1.168 107 L HN 0.949 nan 8.230 nan 0.000 0.434 108 c N 3.959 122.418 118.600 -0.236 0.000 2.319 108 c HA 0.365 4.936 4.570 0.000 0.000 0.335 108 c C 0.084 174.144 174.090 -0.050 0.000 1.274 108 c CA -0.862 55.413 56.329 -0.091 0.000 1.806 108 c CB 0.706 43.167 42.510 -0.081 0.000 2.329 108 c HN 0.729 nan 8.230 nan 0.000 0.524 109 D N 3.528 123.939 120.400 0.020 0.000 2.411 109 D HA 0.221 4.861 4.640 0.000 0.000 0.225 109 D C 0.494 176.855 176.300 0.102 0.000 1.156 109 D CA -0.264 53.770 54.000 0.057 0.000 0.874 109 D CB 0.694 41.537 40.800 0.073 0.000 1.034 109 D HN 0.348 nan 8.370 nan 0.000 0.502 110 M N 2.589 122.226 119.600 0.062 0.000 2.505 110 M HA 0.109 4.589 4.480 0.000 0.000 0.230 110 M C 0.563 176.918 176.300 0.092 0.000 1.153 110 M CA 0.238 55.578 55.300 0.067 0.000 0.997 110 M CB -0.189 32.445 32.600 0.056 0.000 1.606 110 M HN 0.355 nan 8.290 nan 0.000 0.481 111 D N -0.348 120.102 120.400 0.083 0.000 2.871 111 D HA 0.047 4.688 4.640 0.000 0.000 0.291 111 D C -0.075 176.242 176.300 0.027 0.000 1.150 111 D CA 0.547 54.575 54.000 0.046 0.000 0.999 111 D CB 0.685 41.488 40.800 0.005 0.000 1.452 111 D HN 0.019 nan 8.370 nan 0.000 0.465 112 T N 1.674 116.229 114.554 0.001 0.000 2.831 112 T HA 0.083 4.433 4.350 0.000 0.000 0.291 112 T C -0.402 174.334 174.700 0.060 0.000 0.981 112 T CA 0.760 62.812 62.100 -0.079 0.000 1.174 112 T CB 0.335 69.072 68.868 -0.218 0.000 0.929 112 T HN 0.282 nan 8.240 nan 0.000 0.532 113 D N 2.485 122.883 120.400 -0.004 0.000 2.746 113 D HA -0.178 4.462 4.640 0.000 0.000 0.241 113 D C 1.208 177.629 176.300 0.202 0.000 1.140 113 D CA 1.926 55.973 54.000 0.080 0.000 0.707 113 D CB -1.324 39.528 40.800 0.088 0.000 1.034 113 D HN 1.093 nan 8.370 nan 0.000 0.423 114 G N -0.973 107.889 108.800 0.103 0.000 2.245 114 G HA2 0.039 3.999 3.960 0.000 0.000 0.264 114 G HA3 0.039 3.999 3.960 0.000 0.000 0.264 114 G C 1.449 176.399 174.900 0.084 0.000 0.985 114 G CA 0.860 46.008 45.100 0.079 0.000 0.625 114 G HN 1.951 nan 8.290 nan 0.000 0.536 115 G N -1.467 107.438 108.800 0.175 0.000 2.829 115 G HA2 0.477 4.437 3.960 0.000 0.000 0.628 115 G HA3 0.477 4.437 3.960 0.000 0.000 0.628 115 G C 1.455 176.323 174.900 -0.054 0.000 1.412 115 G CA 1.090 46.275 45.100 0.141 0.000 0.864 115 G HN 2.594 nan 8.290 nan 0.000 0.544 116 G N -2.049 106.712 108.800 -0.065 0.000 2.142 116 G HA2 -0.075 3.885 3.960 0.000 0.000 0.225 116 G HA3 -0.075 3.885 3.960 0.000 0.000 0.225 116 G C 0.226 174.944 174.900 -0.303 0.000 1.015 116 G CA 0.849 45.825 45.100 -0.206 0.000 0.716 116 G HN 1.571 nan 8.290 nan 0.000 0.508 117 W N 0.401 121.664 121.300 -0.062 0.000 2.365 117 W HA 0.608 5.268 4.660 0.000 0.000 0.316 117 W C 0.626 177.108 176.519 -0.062 0.000 1.164 117 W CA -0.474 56.841 57.345 -0.050 0.000 1.204 117 W CB 1.190 30.620 29.460 -0.051 0.000 1.213 117 W HN 0.052 nan 8.180 nan 0.000 0.539 118 T N 3.177 117.838 114.554 0.178 0.000 2.728 118 T HA 0.287 4.638 4.350 0.000 0.000 0.296 118 T C -0.166 174.622 174.700 0.146 0.000 0.940 118 T CA -0.559 61.601 62.100 0.100 0.000 1.013 118 T CB 0.269 69.180 68.868 0.071 0.000 0.912 118 T HN 0.093 nan 8.240 nan 0.000 0.484 119 V N 6.066 126.015 119.914 0.058 0.000 2.432 119 V HA 0.214 4.334 4.120 0.000 0.000 0.271 119 V C 0.713 176.906 176.094 0.164 0.000 1.046 119 V CA -0.234 62.086 62.300 0.033 0.000 0.945 119 V CB -0.156 31.669 31.823 0.004 0.000 0.992 119 V HN 0.972 nan 8.190 nan 0.000 0.471 120 F N 1.487 121.452 119.950 0.025 0.000 2.720 120 F HA 0.458 4.986 4.527 0.000 0.000 0.301 120 F C 0.607 176.309 175.800 -0.164 0.000 1.103 120 F CA -0.083 57.901 58.000 -0.026 0.000 1.291 120 F CB 0.440 39.318 39.000 -0.204 0.000 1.086 120 F HN 0.430 nan 8.300 nan 0.000 0.592 121 Q N 2.154 121.591 119.800 -0.605 0.000 2.305 121 Q HA 0.454 4.794 4.340 0.000 0.000 0.271 121 Q C -1.653 174.014 176.000 -0.556 0.000 1.046 121 Q CA -0.596 54.949 55.803 -0.430 0.000 0.798 121 Q CB 2.667 31.389 28.738 -0.026 0.000 1.286 121 Q HN 0.541 nan 8.270 nan 0.000 0.435 122 R N 2.848 122.922 120.500 -0.709 0.000 2.538 122 R HA 0.530 4.870 4.340 0.000 0.000 0.292 122 R C -1.284 174.898 176.300 -0.197 0.000 1.008 122 R CA -0.510 55.312 56.100 -0.463 0.000 0.896 122 R CB 1.135 31.141 30.300 -0.491 0.000 1.187 122 R HN 0.487 nan 8.270 nan 0.000 0.440 123 R N 3.320 123.741 120.500 -0.131 0.000 2.621 123 R HA 0.463 4.804 4.340 0.000 0.000 0.292 123 R C -0.655 175.686 176.300 0.068 0.000 0.969 123 R CA -0.714 55.361 56.100 -0.042 0.000 0.887 123 R CB 1.957 32.210 30.300 -0.078 0.000 1.180 123 R HN 0.511 nan 8.270 nan 0.000 0.450 124 V N 0.671 120.668 119.914 0.138 0.000 3.273 124 V HA -0.033 4.087 4.120 0.000 0.000 0.208 124 V C -0.244 175.930 176.094 0.134 0.000 1.464 124 V CA 1.143 63.518 62.300 0.125 0.000 1.270 124 V CB 0.777 32.644 31.823 0.073 0.000 1.161 124 V HN 0.852 nan 8.190 nan 0.000 0.512 125 D N -1.009 119.319 120.400 -0.120 0.000 2.525 125 D HA 0.303 4.943 4.640 0.000 0.000 0.231 125 D C 1.382 177.173 176.300 -0.849 0.000 1.216 125 D CA 0.810 54.638 54.000 -0.287 0.000 0.813 125 D CB 0.578 41.329 40.800 -0.082 0.000 1.108 125 D HN 0.712 nan 8.370 nan 0.000 0.524 126 G N 0.905 108.861 108.800 -1.407 0.000 2.168 126 G HA2 -0.387 3.573 3.960 0.000 0.000 0.263 126 G HA3 -0.387 3.573 3.960 0.000 0.000 0.263 126 G C 1.300 176.054 174.900 -0.243 0.000 0.977 126 G CA 1.085 45.623 45.100 -0.936 0.000 0.659 126 G HN 0.742 nan 8.290 nan 0.000 0.533 127 S N -1.701 113.916 115.700 -0.138 0.000 2.419 127 S HA 0.266 4.736 4.470 0.000 0.000 0.233 127 S C 0.974 175.623 174.600 0.082 0.000 1.016 127 S CA 1.229 59.427 58.200 -0.004 0.000 0.974 127 S CB 0.320 63.531 63.200 0.018 0.000 0.786 127 S HN 0.957 nan 8.310 nan 0.000 0.492 128 V N 2.389 122.409 119.914 0.176 0.000 2.513 128 V HA 0.383 4.504 4.120 0.000 0.000 0.299 128 V C -0.519 175.776 176.094 0.335 0.000 1.035 128 V CA -0.994 61.452 62.300 0.243 0.000 0.889 128 V CB 1.684 33.697 31.823 0.317 0.000 0.988 128 V HN 0.236 nan 8.190 nan 0.000 0.440 129 D N 2.607 123.132 120.400 0.207 0.000 2.358 129 D HA 0.143 4.783 4.640 0.000 0.000 0.258 129 D C 0.192 176.598 176.300 0.176 0.000 1.223 129 D CA 0.205 54.326 54.000 0.201 0.000 0.886 129 D CB 0.712 41.559 40.800 0.079 0.000 1.120 129 D HN 0.379 nan 8.370 nan 0.000 0.482 130 F N 2.715 122.793 119.950 0.215 0.000 2.727 130 F HA 0.071 4.598 4.527 0.000 0.000 0.302 130 F C 0.640 176.597 175.800 0.261 0.000 1.097 130 F CA -0.311 57.867 58.000 0.295 0.000 1.330 130 F CB -0.106 39.129 39.000 0.392 0.000 1.084 130 F HN 0.403 nan 8.300 nan 0.000 0.578 131 Y N 2.979 123.375 120.300 0.159 0.000 2.767 131 Y HA 0.353 4.903 4.550 0.000 0.000 0.354 131 Y C 0.293 176.214 175.900 0.035 0.000 1.292 131 Y CA -1.007 57.170 58.100 0.127 0.000 1.749 131 Y CB -0.796 37.722 38.460 0.097 0.000 1.841 131 Y HN -0.182 nan 8.280 nan 0.000 0.454 132 R N 1.066 121.523 120.500 -0.072 0.000 2.875 132 R HA 0.318 4.658 4.340 0.000 0.000 0.251 132 R C -0.419 175.850 176.300 -0.053 0.000 1.123 132 R CA -0.821 55.129 56.100 -0.251 0.000 1.064 132 R CB 0.594 30.468 30.300 -0.710 0.000 1.205 132 R HN 0.515 nan 8.270 nan 0.000 0.503 133 D N -1.304 119.063 120.400 -0.055 0.000 2.388 133 D HA 0.002 4.642 4.640 0.000 0.000 0.254 133 D C 1.055 177.506 176.300 0.250 0.000 1.111 133 D CA -0.697 53.353 54.000 0.083 0.000 0.993 133 D CB 0.555 41.380 40.800 0.043 0.000 1.118 133 D HN 0.490 nan 8.370 nan 0.000 0.502 134 W N 0.752 122.131 121.300 0.131 0.000 2.290 134 W HA -0.375 4.286 4.660 0.001 0.000 0.328 134 W C 1.861 178.507 176.519 0.212 0.000 1.272 134 W CA 2.923 60.391 57.345 0.205 0.000 1.262 134 W CB -0.672 28.883 29.460 0.159 0.000 1.151 134 W HN 0.556 nan 8.180 nan 0.000 0.473 135 A N 0.465 123.487 122.820 0.338 0.000 1.884 135 A HA -0.289 4.031 4.320 0.000 0.000 0.219 135 A C 1.924 179.561 177.584 0.089 0.000 1.197 135 A CA 3.290 55.448 52.037 0.201 0.000 0.637 135 A CB -1.470 17.632 19.000 0.170 0.000 0.827 135 A HN 0.387 nan 8.150 nan 0.000 0.450 136 T N -1.654 112.924 114.554 0.039 0.000 2.788 136 T HA -0.161 4.189 4.350 0.000 0.000 0.268 136 T C 1.728 176.440 174.700 0.020 0.000 1.044 136 T CA 1.789 63.861 62.100 -0.047 0.000 1.139 136 T CB -0.419 68.287 68.868 -0.271 0.000 0.867 136 T HN 0.534 nan 8.240 nan 0.000 0.454 137 Y N 1.437 121.738 120.300 0.002 0.000 2.314 137 Y HA 0.018 4.568 4.550 0.001 0.000 0.293 137 Y C 2.455 178.323 175.900 -0.054 0.000 1.129 137 Y CA 0.905 59.018 58.100 0.021 0.000 1.201 137 Y CB -0.115 38.234 38.460 -0.186 0.000 0.999 137 Y HN 0.129 nan 8.280 nan 0.000 0.541 138 K N 0.816 121.178 120.400 -0.064 0.000 2.026 138 K HA -0.243 4.077 4.320 0.000 0.000 0.208 138 K C 1.859 178.473 176.600 0.022 0.000 1.048 138 K CA 2.000 58.228 56.287 -0.099 0.000 0.929 138 K CB -0.215 32.277 32.500 -0.014 0.000 0.713 138 K HN 0.492 nan 8.250 nan 0.000 0.439 139 Q N -0.188 119.655 119.800 0.073 0.000 2.398 139 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 139 Q C 0.435 176.486 176.000 0.086 0.000 0.932 139 Q CA 0.483 56.331 55.803 0.074 0.000 0.916 139 Q CB 0.312 29.092 28.738 0.070 0.000 1.024 139 Q HN 0.367 nan 8.270 nan 0.000 0.504 140 G N 1.311 110.212 108.800 0.168 0.000 2.699 140 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 140 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 140 G C -0.630 174.402 174.900 0.220 0.000 1.301 140 G CA -0.399 44.812 45.100 0.184 0.000 0.816 140 G HN 0.582 nan 8.290 nan 0.000 0.595 141 F N -1.428 118.532 119.950 0.018 0.000 2.741 141 F HA 0.922 5.449 4.527 0.000 0.000 0.313 141 F C 0.683 176.481 175.800 -0.004 0.000 1.153 141 F CA 0.073 58.036 58.000 -0.062 0.000 0.931 141 F CB 1.069 39.953 39.000 -0.193 0.000 1.335 141 F HN 2.514 nan 8.300 nan 0.000 0.460 142 G N 0.637 109.518 108.800 0.135 0.000 2.384 142 G HA2 0.419 4.379 3.960 0.000 0.000 0.204 142 G HA3 0.419 4.379 3.960 0.000 0.000 0.204 142 G C -1.305 173.641 174.900 0.077 0.000 1.237 142 G CA -0.357 44.810 45.100 0.112 0.000 1.060 142 G HN 1.861 nan 8.290 nan 0.000 0.514 143 S N -1.388 114.384 115.700 0.120 0.000 2.540 143 S HA 0.644 5.114 4.470 0.000 0.000 0.275 143 S C 1.080 175.678 174.600 -0.005 0.000 1.123 143 S CA 0.102 58.306 58.200 0.006 0.000 0.907 143 S CB 1.812 65.031 63.200 0.032 0.000 1.081 143 S HN 0.802 nan 8.310 nan 0.000 0.476 144 R N 2.252 122.537 120.500 -0.358 0.000 2.189 144 R HA 0.077 4.417 4.340 0.000 0.000 0.223 144 R C 1.293 177.592 176.300 -0.001 0.000 1.092 144 R CA 1.176 56.898 56.100 -0.629 0.000 0.989 144 R CB -0.392 28.989 30.300 -1.531 0.000 0.876 144 R HN 0.631 nan 8.270 nan 0.000 0.457 145 L N -0.946 120.276 121.223 -0.003 0.000 2.552 145 L HA 0.085 4.425 4.340 0.000 0.000 0.227 145 L C 1.373 178.346 176.870 0.172 0.000 1.146 145 L CA 0.494 55.387 54.840 0.090 0.000 0.858 145 L CB 0.095 42.172 42.059 0.030 0.000 0.969 145 L HN 0.268 nan 8.230 nan 0.000 0.451 146 G N -0.997 107.947 108.800 0.240 0.000 3.319 146 G HA2 0.203 4.163 3.960 0.000 0.000 0.158 146 G HA3 0.203 4.163 3.960 0.000 0.000 0.158 146 G C -1.056 174.059 174.900 0.358 0.000 1.205 146 G CA -0.519 44.732 45.100 0.251 0.000 1.252 146 G HN 0.081 nan 8.290 nan 0.000 0.668 147 E N 0.216 120.594 120.200 0.297 0.000 2.343 147 E HA 0.545 4.896 4.350 0.000 0.000 0.269 147 E C -1.033 175.811 176.600 0.406 0.000 1.047 147 E CA -0.170 56.428 56.400 0.330 0.000 0.874 147 E CB 1.341 31.282 29.700 0.401 0.000 1.033 147 E HN 0.466 nan 8.360 nan 0.000 0.409 148 F N -0.972 119.149 119.950 0.285 0.000 2.713 148 F HA 0.491 5.018 4.527 0.000 0.000 0.311 148 F C -1.895 173.921 175.800 0.027 0.000 1.141 148 F CA -1.307 56.698 58.000 0.008 0.000 0.939 148 F CB 1.194 40.236 39.000 0.070 0.000 1.325 148 F HN 0.514 nan 8.300 nan 0.000 0.453 149 W N 5.759 126.752 121.300 -0.510 0.000 2.538 149 W HA 0.387 5.048 4.660 0.000 0.000 0.322 149 W C -0.420 176.090 176.519 -0.015 0.000 1.028 149 W CA -0.907 56.257 57.345 -0.302 0.000 1.228 149 W CB 2.069 31.084 29.460 -0.742 0.000 1.356 149 W HN 0.849 nan 8.180 nan 0.000 0.452 150 L N 4.924 126.018 121.223 -0.214 0.000 2.265 150 L HA 0.024 4.364 4.340 0.000 0.000 0.215 150 L C 0.964 177.726 176.870 -0.180 0.000 1.117 150 L CA 1.970 56.756 54.840 -0.089 0.000 0.782 150 L CB -0.480 41.558 42.059 -0.035 0.000 0.914 150 L HN 0.755 nan 8.230 nan 0.000 0.441 151 G N -0.810 107.794 108.800 -0.327 0.000 2.911 151 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 151 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 151 G C 0.017 174.832 174.900 -0.143 0.000 1.136 151 G CA -0.226 44.862 45.100 -0.021 0.000 0.764 151 G HN 0.112 nan 8.290 nan 0.000 0.626 152 N N 0.697 119.310 118.700 -0.146 0.000 2.244 152 N HA -0.072 4.668 4.740 0.000 0.000 0.183 152 N C 1.652 176.918 175.510 -0.407 0.000 1.016 152 N CA 1.457 54.155 53.050 -0.586 0.000 0.866 152 N CB -0.063 37.447 38.487 -1.628 0.000 0.980 152 N HN 0.658 nan 8.380 nan 0.000 0.430 153 D N 1.037 121.349 120.400 -0.147 0.000 2.097 153 D HA -0.088 4.552 4.640 0.000 0.000 0.195 153 D C 1.483 177.811 176.300 0.046 0.000 0.989 153 D CA 0.804 54.860 54.000 0.093 0.000 0.827 153 D CB -0.309 40.566 40.800 0.125 0.000 0.966 153 D HN 0.208 nan 8.370 nan 0.000 0.456 154 N N 0.824 119.504 118.700 -0.033 0.000 2.069 154 N HA -0.123 4.617 4.740 0.000 0.000 0.191 154 N C 2.168 177.621 175.510 -0.094 0.000 1.031 154 N CA 0.618 53.632 53.050 -0.059 0.000 0.852 154 N CB -0.424 38.018 38.487 -0.075 0.000 1.018 154 N HN 0.287 nan 8.380 nan 0.000 0.423 155 I N 0.501 120.973 120.570 -0.164 0.000 2.226 155 I HA -0.256 3.914 4.170 0.000 0.000 0.245 155 I C 2.467 178.523 176.117 -0.103 0.000 1.100 155 I CA 1.034 62.199 61.300 -0.226 0.000 1.374 155 I CB -0.433 37.308 38.000 -0.431 0.000 1.057 155 I HN 0.325 nan 8.210 nan 0.000 0.413 156 H N 1.501 120.505 119.070 -0.111 0.000 2.319 156 H HA -0.211 4.346 4.556 0.001 0.000 0.299 156 H C 2.247 177.555 175.328 -0.034 0.000 1.092 156 H CA 1.684 57.709 56.048 -0.039 0.000 1.302 156 H CB 0.193 30.001 29.762 0.076 0.000 1.373 156 H HN 0.343 nan 8.280 nan 0.000 0.497 157 A N 1.284 123.979 122.820 -0.207 0.000 1.978 157 A HA -0.119 4.201 4.320 0.000 0.000 0.220 157 A C 2.672 180.135 177.584 -0.202 0.000 1.170 157 A CA 1.201 53.082 52.037 -0.259 0.000 0.636 157 A CB -0.775 18.167 19.000 -0.097 0.000 0.810 157 A HN 0.498 nan 8.150 nan 0.000 0.448 158 L N -0.659 120.481 121.223 -0.140 0.000 2.240 158 L HA -0.077 4.263 4.340 0.000 0.000 0.211 158 L C 2.430 179.253 176.870 -0.079 0.000 1.106 158 L CA 1.743 56.530 54.840 -0.089 0.000 0.793 158 L CB -0.042 41.979 42.059 -0.064 0.000 0.927 158 L HN 0.679 nan 8.230 nan 0.000 0.446 159 T N -5.854 108.636 114.554 -0.107 0.000 3.003 159 T HA 0.257 4.607 4.350 0.000 0.000 0.261 159 T C 1.659 176.299 174.700 -0.100 0.000 1.003 159 T CA 0.383 62.443 62.100 -0.067 0.000 0.917 159 T CB 0.439 69.276 68.868 -0.051 0.000 1.084 159 T HN 0.125 nan 8.240 nan 0.000 0.522 160 A N 1.821 124.524 122.820 -0.195 0.000 1.883 160 A HA -0.008 4.312 4.320 0.000 0.000 0.217 160 A C 1.392 178.922 177.584 -0.090 0.000 1.186 160 A CA 0.962 52.889 52.037 -0.183 0.000 0.624 160 A CB -0.348 18.399 19.000 -0.422 0.000 0.822 160 A HN 0.518 nan 8.150 nan 0.000 0.444 161 Q N -0.843 118.904 119.800 -0.087 0.000 2.241 161 Q HA 0.475 4.815 4.340 0.000 0.000 0.254 161 Q C 0.663 176.641 176.000 -0.035 0.000 0.917 161 Q CA 0.577 56.350 55.803 -0.051 0.000 0.919 161 Q CB 0.954 29.663 28.738 -0.048 0.000 1.237 161 Q HN 0.901 nan 8.270 nan 0.000 0.434 162 G N 1.690 110.477 108.800 -0.023 0.000 2.553 162 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 162 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 162 G C -0.619 174.277 174.900 -0.006 0.000 1.277 162 G CA -0.051 45.040 45.100 -0.015 0.000 0.910 162 G HN 0.856 nan 8.290 nan 0.000 0.576 163 T N -0.615 113.941 114.554 0.003 0.000 3.186 163 T HA 0.628 4.978 4.350 0.000 0.000 0.320 163 T C -0.513 174.209 174.700 0.037 0.000 0.955 163 T CA 0.726 62.839 62.100 0.022 0.000 1.030 163 T CB 0.579 69.460 68.868 0.022 0.000 1.013 163 T HN 1.348 nan 8.240 nan 0.000 0.454 164 S N 4.616 120.361 115.700 0.074 0.000 2.451 164 S HA 0.453 4.923 4.470 0.000 0.000 0.301 164 S C -0.049 174.661 174.600 0.183 0.000 1.116 164 S CA -1.046 57.217 58.200 0.105 0.000 1.093 164 S CB 1.245 64.526 63.200 0.135 0.000 1.017 164 S HN 0.754 nan 8.310 nan 0.000 0.482 165 E N 1.332 121.634 120.200 0.170 0.000 2.415 165 E HA 0.112 4.462 4.350 0.000 0.000 0.262 165 E C -0.664 176.187 176.600 0.417 0.000 1.038 165 E CA -0.257 56.316 56.400 0.289 0.000 0.921 165 E CB 0.611 30.490 29.700 0.299 0.000 0.950 165 E HN 0.336 nan 8.360 nan 0.000 0.438 166 L N 2.040 123.508 121.223 0.409 0.000 2.346 166 L HA 0.396 4.736 4.340 0.000 0.000 0.276 166 L C -0.574 176.449 176.870 0.255 0.000 1.006 166 L CA -0.337 54.678 54.840 0.292 0.000 0.817 166 L CB 1.460 43.602 42.059 0.138 0.000 1.272 166 L HN 0.411 nan 8.230 nan 0.000 0.421 167 R N 2.348 122.851 120.500 0.005 0.000 2.670 167 R HA 0.719 5.059 4.340 0.000 0.000 0.289 167 R C -1.315 174.859 176.300 -0.210 0.000 0.965 167 R CA -0.474 55.494 56.100 -0.220 0.000 0.899 167 R CB 1.850 31.637 30.300 -0.856 0.000 1.173 167 R HN 0.749 nan 8.270 nan 0.000 0.456 168 T N 2.808 117.269 114.554 -0.155 0.000 2.786 168 T HA 0.290 4.640 4.350 0.000 0.000 0.283 168 T C -1.213 173.284 174.700 -0.339 0.000 0.992 168 T CA -0.769 61.168 62.100 -0.272 0.000 0.954 168 T CB 1.155 69.808 68.868 -0.358 0.000 0.934 168 T HN 0.406 nan 8.240 nan 0.000 0.440 169 D N 3.190 123.392 120.400 -0.330 0.000 2.217 169 D HA 0.546 5.186 4.640 0.000 0.000 0.243 169 D C -0.467 175.605 176.300 -0.380 0.000 1.054 169 D CA -0.320 53.509 54.000 -0.284 0.000 0.838 169 D CB 2.016 42.756 40.800 -0.101 0.000 1.162 169 D HN 0.348 nan 8.370 nan 0.000 0.472 170 L N 1.286 122.204 121.223 -0.509 0.000 2.408 170 L HA 0.560 4.901 4.340 0.000 0.000 0.268 170 L C -0.712 175.978 176.870 -0.299 0.000 0.986 170 L CA -1.036 53.449 54.840 -0.592 0.000 0.820 170 L CB 2.392 43.760 42.059 -1.152 0.000 1.303 170 L HN -0.018 nan 8.230 nan 0.000 0.411 171 V N 0.504 120.349 119.914 -0.116 0.000 2.531 171 V HA 0.352 4.473 4.120 0.000 0.000 0.301 171 V C -0.628 175.556 176.094 0.149 0.000 1.034 171 V CA -0.823 61.502 62.300 0.043 0.000 0.865 171 V CB 1.833 33.667 31.823 0.018 0.000 0.995 171 V HN 0.848 nan 8.190 nan 0.000 0.424 172 D N 2.411 122.923 120.400 0.186 0.000 2.478 172 D HA 0.268 4.908 4.640 0.000 0.000 0.269 172 D C 0.496 176.829 176.300 0.055 0.000 1.232 172 D CA -0.439 53.682 54.000 0.201 0.000 1.059 172 D CB 0.612 41.476 40.800 0.107 0.000 1.104 172 D HN 0.272 nan 8.370 nan 0.000 0.566 173 F N -1.016 119.071 119.950 0.229 0.000 2.710 173 F HA 0.119 4.646 4.527 0.000 0.000 0.298 173 F C 1.927 177.791 175.800 0.106 0.000 1.137 173 F CA 0.231 58.316 58.000 0.142 0.000 1.444 173 F CB -0.020 39.042 39.000 0.104 0.000 1.111 173 F HN 0.317 nan 8.300 nan 0.000 0.580 174 E N -0.029 120.310 120.200 0.230 0.000 2.512 174 E HA -0.104 4.246 4.350 0.000 0.000 0.195 174 E C -0.265 176.390 176.600 0.091 0.000 1.083 174 E CA 0.366 56.846 56.400 0.133 0.000 0.873 174 E CB -0.160 29.593 29.700 0.089 0.000 0.897 174 E HN 0.274 nan 8.360 nan 0.000 0.514 175 D N 1.134 121.582 120.400 0.080 0.000 2.907 175 D HA -0.136 4.505 4.640 0.000 0.000 0.226 175 D C -0.603 175.738 176.300 0.068 0.000 1.141 175 D CA 0.609 54.642 54.000 0.054 0.000 0.779 175 D CB -1.370 39.457 40.800 0.045 0.000 1.095 175 D HN 0.207 nan 8.370 nan 0.000 0.430 176 N N 0.407 119.152 118.700 0.076 0.000 2.479 176 N HA 0.258 4.998 4.740 0.000 0.000 0.285 176 N C -0.371 175.215 175.510 0.126 0.000 1.075 176 N CA -0.249 52.854 53.050 0.088 0.000 0.967 176 N CB 0.735 39.251 38.487 0.047 0.000 1.137 176 N HN 0.188 nan 8.380 nan 0.000 0.472 177 Y N 1.334 121.634 120.300 -0.001 0.000 2.330 177 Y HA 0.312 4.862 4.550 0.001 0.000 0.336 177 Y C -0.319 175.587 175.900 0.010 0.000 1.036 177 Y CA -0.263 57.828 58.100 -0.015 0.000 1.125 177 Y CB 0.807 39.247 38.460 -0.033 0.000 1.194 177 Y HN 0.418 nan 8.280 nan 0.000 0.469 178 Q N 5.486 124.846 119.800 -0.733 0.000 2.484 178 Q HA 0.608 4.949 4.340 0.000 0.000 0.285 178 Q C -1.839 173.689 176.000 -0.787 0.000 1.097 178 Q CA -1.118 54.322 55.803 -0.605 0.000 0.802 178 Q CB 3.263 31.801 28.738 -0.333 0.000 1.444 178 Q HN 0.709 nan 8.270 nan 0.000 0.429 179 F N -1.510 118.038 119.950 -0.671 0.000 2.678 179 F HA 0.887 5.414 4.527 0.001 0.000 0.308 179 F C -2.049 173.554 175.800 -0.328 0.000 1.118 179 F CA -0.915 56.749 58.000 -0.561 0.000 0.959 179 F CB 0.964 39.682 39.000 -0.470 0.000 1.305 179 F HN 0.593 nan 8.300 nan 0.000 0.443 180 A N 2.832 125.470 122.820 -0.304 0.000 2.498 180 A HA 0.850 5.170 4.320 0.000 0.000 0.298 180 A C -1.646 175.937 177.584 -0.003 0.000 1.075 180 A CA -0.972 50.971 52.037 -0.156 0.000 0.714 180 A CB 2.162 21.314 19.000 0.254 0.000 1.299 180 A HN 0.972 nan 8.150 nan 0.000 0.407 181 K N 0.686 120.939 120.400 -0.244 0.000 2.501 181 K HA 0.635 4.955 4.320 0.000 0.000 0.252 181 K C -2.328 174.076 176.600 -0.328 0.000 0.934 181 K CA -0.426 55.801 56.287 -0.099 0.000 0.797 181 K CB 1.562 34.056 32.500 -0.011 0.000 1.270 181 K HN 0.665 nan 8.250 nan 0.000 0.431 182 Y N 2.245 122.630 120.300 0.141 0.000 2.386 182 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 182 Y C 0.985 176.985 175.900 0.166 0.000 1.002 182 Y CA -1.090 57.116 58.100 0.176 0.000 1.068 182 Y CB 1.754 40.368 38.460 0.256 0.000 1.203 182 Y HN 0.527 nan 8.280 nan 0.000 0.443 183 R N 1.107 121.755 120.500 0.246 0.000 2.178 183 R HA -0.164 4.177 4.340 0.000 0.000 0.257 183 R C 0.209 176.626 176.300 0.194 0.000 1.163 183 R CA 1.687 57.895 56.100 0.180 0.000 0.981 183 R CB -0.437 29.947 30.300 0.140 0.000 0.878 183 R HN 0.718 nan 8.270 nan 0.000 0.454 184 S N -2.178 113.663 115.700 0.236 0.000 2.547 184 S HA 0.583 5.053 4.470 0.000 0.000 0.270 184 S C -1.199 173.560 174.600 0.265 0.000 1.150 184 S CA -1.072 57.252 58.200 0.206 0.000 0.850 184 S CB 2.092 65.365 63.200 0.121 0.000 1.118 184 S HN 0.163 nan 8.310 nan 0.000 0.461 185 F N 2.008 121.988 119.950 0.050 0.000 2.605 185 F HA 0.705 5.232 4.527 0.000 0.000 0.320 185 F C -1.248 174.527 175.800 -0.042 0.000 1.159 185 F CA -0.403 57.591 58.000 -0.011 0.000 0.999 185 F CB 1.414 40.431 39.000 0.029 0.000 1.258 185 F HN 1.028 nan 8.300 nan 0.000 0.464 186 K N 5.011 125.019 120.400 -0.653 0.000 2.482 186 K HA 0.822 5.143 4.320 0.000 0.000 0.257 186 K C -1.852 174.305 176.600 -0.738 0.000 0.969 186 K CA -1.104 54.835 56.287 -0.580 0.000 0.842 186 K CB 2.533 34.904 32.500 -0.214 0.000 1.359 186 K HN 0.609 nan 8.250 nan 0.000 0.441 187 V N -1.408 118.253 119.914 -0.421 0.000 2.604 187 V HA 0.828 4.948 4.120 0.000 0.000 0.305 187 V C 0.037 176.163 176.094 0.054 0.000 1.043 187 V CA -0.581 61.602 62.300 -0.195 0.000 0.888 187 V CB 1.103 32.893 31.823 -0.055 0.000 0.995 187 V HN 1.074 nan 8.190 nan 0.000 0.429 188 A N 3.947 126.761 122.820 -0.011 0.000 2.346 188 A HA 0.503 4.824 4.320 0.000 0.000 0.255 188 A C 0.437 177.753 177.584 -0.447 0.000 1.113 188 A CA 0.225 52.169 52.037 -0.155 0.000 0.798 188 A CB -0.070 18.866 19.000 -0.107 0.000 1.073 188 A HN 1.233 nan 8.150 nan 0.000 0.502 189 D N -0.670 119.206 120.400 -0.873 0.000 2.393 189 D HA -0.033 4.607 4.640 0.000 0.000 0.246 189 D C 0.796 176.797 176.300 -0.498 0.000 1.275 189 D CA 0.146 53.702 54.000 -0.741 0.000 0.979 189 D CB 0.206 40.718 40.800 -0.480 0.000 1.101 189 D HN 0.707 nan 8.370 nan 0.000 0.505 190 E N -0.385 119.544 120.200 -0.451 0.000 2.153 190 E HA -0.198 4.152 4.350 0.000 0.000 0.194 190 E C 1.978 178.387 176.600 -0.317 0.000 0.988 190 E CA 1.121 57.109 56.400 -0.686 0.000 0.811 190 E CB -0.269 29.343 29.700 -0.147 0.000 0.746 190 E HN 0.537 nan 8.360 nan 0.000 0.466 191 A N 1.430 124.138 122.820 -0.187 0.000 1.903 191 A HA -0.238 4.082 4.320 0.000 0.000 0.219 191 A C 1.537 179.054 177.584 -0.112 0.000 1.191 191 A CA 1.879 53.850 52.037 -0.109 0.000 0.638 191 A CB -0.467 18.487 19.000 -0.076 0.000 0.823 191 A HN 0.374 nan 8.150 nan 0.000 0.451 192 E N -1.000 119.116 120.200 -0.140 0.000 2.336 192 E HA 0.233 4.584 4.350 0.000 0.000 0.214 192 E C -0.377 176.188 176.600 -0.059 0.000 1.144 192 E CA -0.362 55.988 56.400 -0.083 0.000 1.294 192 E CB 0.204 29.861 29.700 -0.070 0.000 1.263 192 E HN 0.320 nan 8.360 nan 0.000 0.439 193 K N -0.339 120.008 120.400 -0.088 0.000 3.088 193 K HA -0.256 4.064 4.320 0.000 0.000 0.273 193 K C -0.863 175.889 176.600 0.253 0.000 1.111 193 K CA 0.491 56.857 56.287 0.131 0.000 0.803 193 K CB -2.329 30.282 32.500 0.185 0.000 1.226 193 K HN 0.506 nan 8.250 nan 0.000 0.485 194 Y N -1.918 118.510 120.300 0.213 0.000 3.589 194 Y HA -0.343 4.208 4.550 0.000 0.000 0.218 194 Y C 0.841 176.893 175.900 0.254 0.000 1.234 194 Y CA 0.639 58.833 58.100 0.156 0.000 1.576 194 Y CB -2.289 36.222 38.460 0.085 0.000 1.487 194 Y HN 0.455 nan 8.280 nan 0.000 0.616 195 N N 0.932 119.774 118.700 0.237 0.000 2.219 195 N HA 0.012 4.752 4.740 0.000 0.000 0.263 195 N C 0.070 175.572 175.510 -0.013 0.000 1.269 195 N CA 0.131 53.270 53.050 0.147 0.000 0.831 195 N CB 0.366 38.881 38.487 0.046 0.000 1.059 195 N HN 0.381 nan 8.380 nan 0.000 0.475 196 L N 4.619 125.723 121.223 -0.198 0.000 2.326 196 L HA 0.365 4.705 4.340 0.000 0.000 0.278 196 L C -0.911 175.734 176.870 -0.375 0.000 1.092 196 L CA -0.288 54.197 54.840 -0.592 0.000 0.810 196 L CB 1.373 42.719 42.059 -1.187 0.000 1.153 196 L HN 0.237 nan 8.230 nan 0.000 0.439 197 V N 6.616 126.287 119.914 -0.405 0.000 2.398 197 V HA 0.404 4.524 4.120 0.000 0.000 0.282 197 V C -0.593 175.364 176.094 -0.227 0.000 1.014 197 V CA -0.459 61.695 62.300 -0.243 0.000 0.838 197 V CB 1.128 32.847 31.823 -0.174 0.000 1.018 197 V HN 0.682 nan 8.190 nan 0.000 0.432 198 L N 4.038 125.179 121.223 -0.137 0.000 2.334 198 L HA 0.978 5.318 4.340 0.000 0.000 0.276 198 L C 0.689 177.597 176.870 0.063 0.000 1.014 198 L CA 0.418 55.236 54.840 -0.037 0.000 0.815 198 L CB 1.856 43.873 42.059 -0.071 0.000 1.268 198 L HN 0.629 nan 8.230 nan 0.000 0.428 199 G N 2.188 111.077 108.800 0.149 0.000 2.532 199 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 199 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 199 G C -0.720 174.345 174.900 0.276 0.000 1.349 199 G CA -0.339 44.866 45.100 0.176 0.000 1.038 199 G HN 0.975 nan 8.290 nan 0.000 0.518 200 A N -0.947 122.014 122.820 0.234 0.000 2.466 200 A HA 0.434 4.754 4.320 0.000 0.000 0.238 200 A C -0.196 177.590 177.584 0.336 0.000 1.074 200 A CA -0.330 51.864 52.037 0.262 0.000 0.774 200 A CB 0.017 19.117 19.000 0.167 0.000 1.015 200 A HN 0.710 nan 8.150 nan 0.000 0.498 201 F N 2.587 122.616 119.950 0.133 0.000 2.529 201 F HA 0.302 4.830 4.527 0.001 0.000 0.365 201 F C 0.963 176.697 175.800 -0.110 0.000 1.102 201 F CA 0.195 58.107 58.000 -0.146 0.000 1.271 201 F CB 0.756 39.694 39.000 -0.103 0.000 1.120 201 F HN 0.204 nan 8.300 nan 0.000 0.579 202 V N 3.799 123.281 119.914 -0.720 0.000 2.627 202 V HA 0.141 4.261 4.120 0.000 0.000 0.239 202 V C -0.117 175.547 176.094 -0.717 0.000 1.077 202 V CA 1.322 63.332 62.300 -0.482 0.000 1.103 202 V CB -0.322 31.352 31.823 -0.249 0.000 0.802 202 V HN 0.873 nan 8.190 nan 0.000 0.482 203 E N -1.522 117.988 120.200 -1.150 0.000 2.429 203 E HA 0.567 4.918 4.350 0.000 0.000 0.277 203 E C -0.583 175.421 176.600 -0.993 0.000 1.130 203 E CA -0.441 55.397 56.400 -0.936 0.000 0.875 203 E CB 1.415 30.922 29.700 -0.322 0.000 1.443 203 E HN 0.438 nan 8.360 nan 0.000 0.444 204 G N -0.242 108.143 108.800 -0.691 0.000 2.301 204 G HA2 0.226 4.186 3.960 0.000 0.000 0.290 204 G HA3 0.226 4.186 3.960 0.000 0.000 0.290 204 G C 0.171 174.685 174.900 -0.644 0.000 1.669 204 G CA -0.147 44.173 45.100 -1.300 0.000 0.945 204 G HN 0.925 nan 8.290 nan 0.000 0.710 205 S N -0.175 115.099 115.700 -0.710 0.000 2.474 205 S HA 0.143 4.613 4.470 0.000 0.000 0.235 205 S C 2.327 176.812 174.600 -0.190 0.000 0.997 205 S CA 1.828 59.869 58.200 -0.265 0.000 0.949 205 S CB 0.126 63.252 63.200 -0.123 0.000 0.766 205 S HN 1.946 nan 8.310 nan 0.000 0.517 206 A N 1.313 123.970 122.820 -0.272 0.000 2.123 206 A HA 0.537 4.858 4.320 0.000 0.000 0.214 206 A C 1.435 179.101 177.584 0.137 0.000 1.152 206 A CA 0.527 52.477 52.037 -0.146 0.000 0.728 206 A CB -1.209 17.502 19.000 -0.482 0.000 0.814 206 A HN 1.598 nan 8.150 nan 0.000 0.464 207 G N -0.476 108.398 108.800 0.123 0.000 2.814 207 G HA2 -0.111 3.849 3.960 0.000 0.000 0.677 207 G HA3 -0.111 3.849 3.960 0.000 0.000 0.677 207 G C -0.640 174.331 174.900 0.119 0.000 1.429 207 G CA -0.034 45.124 45.100 0.097 0.000 0.868 207 G HN 0.458 nan 8.290 nan 0.000 0.553 208 D N 0.066 120.206 120.400 -0.434 0.000 2.453 208 D HA 0.477 5.117 4.640 0.000 0.000 0.223 208 D C 0.742 176.948 176.300 -0.156 0.000 1.183 208 D CA 0.095 53.848 54.000 -0.412 0.000 0.933 208 D CB -0.021 40.173 40.800 -1.009 0.000 1.038 208 D HN 0.324 nan 8.370 nan 0.000 0.513 209 S N 3.607 119.157 115.700 -0.250 0.000 2.449 209 S HA 0.190 4.660 4.470 0.000 0.000 0.237 209 S C 0.644 174.941 174.600 -0.505 0.000 1.214 209 S CA -0.429 57.373 58.200 -0.664 0.000 1.226 209 S CB 0.309 62.697 63.200 -1.354 0.000 0.904 209 S HN 0.492 nan 8.310 nan 0.000 0.490 210 L N -0.044 121.165 121.223 -0.024 0.000 2.966 210 L HA 0.257 4.597 4.340 0.000 0.000 0.262 210 L C 1.960 178.935 176.870 0.175 0.000 1.068 210 L CA 1.041 55.957 54.840 0.128 0.000 1.004 210 L CB -0.515 41.547 42.059 0.004 0.000 1.629 210 L HN 0.197 nan 8.230 nan 0.000 0.542 211 T N 0.101 114.764 114.554 0.181 0.000 2.759 211 T HA -0.228 4.122 4.350 0.000 0.000 0.269 211 T C 1.621 176.408 174.700 0.145 0.000 1.042 211 T CA 2.121 64.316 62.100 0.159 0.000 1.140 211 T CB -0.499 68.481 68.868 0.187 0.000 0.864 211 T HN 0.320 nan 8.240 nan 0.000 0.455 212 F N 1.973 121.915 119.950 -0.012 0.000 2.141 212 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 212 F C 2.161 177.879 175.800 -0.136 0.000 1.079 212 F CA 1.583 59.521 58.000 -0.103 0.000 1.264 212 F CB -0.357 38.530 39.000 -0.188 0.000 1.011 212 F HN 0.364 nan 8.300 nan 0.000 0.487 213 H N -0.456 118.659 119.070 0.074 0.000 2.539 213 H HA 0.058 4.614 4.556 0.001 0.000 0.267 213 H C 0.462 175.733 175.328 -0.095 0.000 0.982 213 H CA 0.084 56.125 56.048 -0.011 0.000 1.146 213 H CB -0.843 29.026 29.762 0.179 0.000 1.382 213 H HN 0.363 nan 8.280 nan 0.000 0.577 214 N N 1.912 120.605 118.700 -0.012 0.000 2.357 214 N HA -0.168 4.572 4.740 0.000 0.000 0.257 214 N C 0.194 175.658 175.510 -0.076 0.000 1.250 214 N CA 0.270 53.279 53.050 -0.067 0.000 0.862 214 N CB 0.292 38.761 38.487 -0.031 0.000 1.066 214 N HN 0.213 nan 8.380 nan 0.000 0.468 215 N N 0.735 119.378 118.700 -0.095 0.000 2.952 215 N HA -0.157 4.583 4.740 0.000 0.000 0.245 215 N C -1.530 173.974 175.510 -0.009 0.000 1.029 215 N CA 0.697 53.713 53.050 -0.057 0.000 0.870 215 N CB -0.753 37.707 38.487 -0.044 0.000 1.121 215 N HN 0.626 nan 8.380 nan 0.000 0.559 216 Q N -0.020 119.799 119.800 0.032 0.000 2.257 216 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 216 Q C -0.147 176.014 176.000 0.269 0.000 0.997 216 Q CA -0.349 55.538 55.803 0.140 0.000 0.873 216 Q CB 1.604 30.463 28.738 0.200 0.000 1.312 216 Q HN 0.236 nan 8.270 nan 0.000 0.450 217 S N 1.039 116.903 115.700 0.272 0.000 2.585 217 S HA 0.274 4.744 4.470 0.000 0.000 0.273 217 S C -0.140 174.750 174.600 0.484 0.000 1.339 217 S CA -0.400 58.018 58.200 0.363 0.000 1.028 217 S CB 0.244 63.596 63.200 0.254 0.000 0.906 217 S HN 0.410 nan 8.310 nan 0.000 0.528 218 F N 1.878 122.060 119.950 0.386 0.000 2.418 218 F HA 0.370 4.897 4.527 0.000 0.000 0.341 218 F C 0.504 176.468 175.800 0.274 0.000 1.120 218 F CA 0.249 58.305 58.000 0.092 0.000 1.232 218 F CB 0.604 39.608 39.000 0.007 0.000 1.175 218 F HN 0.407 nan 8.300 nan 0.000 0.569 219 S N 1.804 117.333 115.700 -0.285 0.000 2.548 219 S HA 0.663 5.134 4.470 0.000 0.000 0.286 219 S C -0.500 174.049 174.600 -0.085 0.000 1.098 219 S CA -0.674 57.577 58.200 0.084 0.000 0.930 219 S CB 1.905 65.239 63.200 0.222 0.000 1.070 219 S HN 0.810 nan 8.310 nan 0.000 0.480 220 T N -1.440 113.235 114.554 0.202 0.000 2.773 220 T HA 0.468 4.818 4.350 0.000 0.000 0.278 220 T C 0.854 175.626 174.700 0.120 0.000 1.011 220 T CA -1.027 61.145 62.100 0.122 0.000 1.014 220 T CB 0.964 69.979 68.868 0.245 0.000 1.293 220 T HN 0.574 nan 8.240 nan 0.000 0.554 221 K N 0.199 120.623 120.400 0.040 0.000 2.280 221 K HA -0.057 4.263 4.320 0.000 0.000 0.202 221 K C 0.728 177.336 176.600 0.013 0.000 1.047 221 K CA 1.589 57.877 56.287 0.001 0.000 0.942 221 K CB -0.358 32.038 32.500 -0.174 0.000 0.739 221 K HN 0.672 nan 8.250 nan 0.000 0.457 222 D N 0.062 120.486 120.400 0.040 0.000 2.440 222 D HA 0.004 4.644 4.640 0.000 0.000 0.216 222 D C -0.180 176.138 176.300 0.030 0.000 1.150 222 D CA -0.139 53.880 54.000 0.032 0.000 0.832 222 D CB 0.320 41.142 40.800 0.037 0.000 0.992 222 D HN 0.072 nan 8.370 nan 0.000 0.502 223 Q N 1.302 121.139 119.800 0.063 0.000 3.021 223 Q HA 0.107 4.447 4.340 0.000 0.000 0.234 223 Q C -1.396 174.627 176.000 0.038 0.000 0.930 223 Q CA -0.331 55.465 55.803 -0.012 0.000 0.714 223 Q CB 1.626 30.301 28.738 -0.105 0.000 1.325 223 Q HN 0.146 nan 8.270 nan 0.000 0.473 224 D N 1.848 122.257 120.400 0.015 0.000 2.338 224 D HA 0.081 4.721 4.640 0.000 0.000 0.255 224 D C -0.052 176.272 176.300 0.039 0.000 1.237 224 D CA 0.244 54.269 54.000 0.042 0.000 0.883 224 D CB 0.591 41.405 40.800 0.023 0.000 1.087 224 D HN 0.261 nan 8.370 nan 0.000 0.485 225 N N 3.285 122.039 118.700 0.090 0.000 2.299 225 N HA 0.059 4.799 4.740 0.000 0.000 0.246 225 N C -0.441 175.144 175.510 0.124 0.000 1.254 225 N CA -0.351 52.753 53.050 0.089 0.000 0.879 225 N CB 0.662 39.219 38.487 0.117 0.000 1.214 225 N HN 0.540 nan 8.380 nan 0.000 0.510 226 D N -0.544 119.935 120.400 0.132 0.000 2.511 226 D HA 0.203 4.843 4.640 0.000 0.000 0.276 226 D C 0.833 177.201 176.300 0.113 0.000 1.220 226 D CA -0.464 53.634 54.000 0.163 0.000 1.077 226 D CB 0.732 41.655 40.800 0.205 0.000 1.126 226 D HN -0.120 nan 8.370 nan 0.000 0.583 227 L N -0.822 120.471 121.223 0.118 0.000 3.066 227 L HA 0.292 4.632 4.340 0.000 0.000 0.265 227 L C 0.430 177.350 176.870 0.083 0.000 1.232 227 L CA -0.369 54.520 54.840 0.083 0.000 1.031 227 L CB -0.641 41.457 42.059 0.065 0.000 1.379 227 L HN 0.386 nan 8.230 nan 0.000 0.563 228 N N 0.275 119.027 118.700 0.088 0.000 2.384 228 N HA 0.143 4.883 4.740 0.000 0.000 0.301 228 N C 1.031 176.568 175.510 0.045 0.000 1.133 228 N CA 0.064 53.157 53.050 0.073 0.000 0.853 228 N CB 2.213 40.753 38.487 0.089 0.000 1.241 228 N HN 0.025 nan 8.380 nan 0.000 0.502 229 T N -1.206 113.367 114.554 0.032 0.000 3.072 229 T HA 0.137 4.487 4.350 0.000 0.000 0.266 229 T C 1.106 175.811 174.700 0.007 0.000 1.127 229 T CA 0.262 62.372 62.100 0.018 0.000 1.107 229 T CB -0.120 68.755 68.868 0.012 0.000 0.910 229 T HN 0.456 nan 8.240 nan 0.000 0.513 230 G N 0.745 109.548 108.800 0.004 0.000 2.543 230 G HA2 0.433 4.393 3.960 0.000 0.000 0.267 230 G HA3 0.433 4.393 3.960 0.000 0.000 0.267 230 G C -0.841 174.050 174.900 -0.017 0.000 1.406 230 G CA -1.169 43.921 45.100 -0.017 0.000 1.048 230 G HN 0.437 nan 8.290 nan 0.000 0.548 231 N N -1.145 117.528 118.700 -0.045 0.000 2.621 231 N HA 0.222 4.962 4.740 0.000 0.000 0.237 231 N C 1.166 176.606 175.510 -0.116 0.000 0.997 231 N CA -0.733 52.289 53.050 -0.048 0.000 0.918 231 N CB 0.578 39.047 38.487 -0.030 0.000 1.122 231 N HN 0.336 nan 8.380 nan 0.000 0.510 232 c N 2.115 120.632 118.600 -0.139 0.000 2.385 232 c HA -0.233 4.337 4.570 0.000 0.000 0.275 232 c C 2.751 176.570 174.090 -0.452 0.000 1.207 232 c CA 1.384 57.536 56.329 -0.294 0.000 1.760 232 c CB -1.345 40.835 42.510 -0.549 0.000 2.051 232 c HN 0.902 nan 8.230 nan 0.000 0.467 233 A N -0.147 122.448 122.820 -0.374 0.000 1.978 233 A HA -0.100 4.220 4.320 0.000 0.000 0.220 233 A C 2.276 179.929 177.584 0.115 0.000 1.170 233 A CA 2.290 54.311 52.037 -0.027 0.000 0.636 233 A CB -0.588 18.518 19.000 0.178 0.000 0.810 233 A HN 0.421 nan 8.150 nan 0.000 0.448 234 V N -0.416 119.516 119.914 0.031 0.000 2.302 234 V HA -0.245 3.875 4.120 0.000 0.000 0.243 234 V C 2.579 178.589 176.094 -0.139 0.000 1.036 234 V CA 1.955 64.293 62.300 0.064 0.000 1.020 234 V CB -0.666 31.177 31.823 0.034 0.000 0.657 234 V HN 0.566 nan 8.190 nan 0.000 0.453 235 M N -0.846 118.566 119.600 -0.313 0.000 2.144 235 M HA -0.193 4.288 4.480 0.000 0.000 0.260 235 M C 1.220 177.004 176.300 -0.860 0.000 1.067 235 M CA 2.180 57.081 55.300 -0.664 0.000 1.095 235 M CB -0.234 31.782 32.600 -0.973 0.000 1.365 235 M HN 0.349 nan 8.290 nan 0.000 0.406 236 F N -0.701 119.188 119.950 -0.101 0.000 2.735 236 F HA 0.227 4.754 4.527 -0.000 0.000 0.308 236 F C 0.166 175.914 175.800 -0.087 0.000 1.112 236 F CA -0.779 57.175 58.000 -0.076 0.000 1.235 236 F CB -0.318 38.679 39.000 -0.005 0.000 1.027 236 F HN 0.005 nan 8.300 nan 0.000 0.528 237 Q N 0.774 120.542 119.800 -0.054 0.000 2.417 237 Q HA -0.126 4.215 4.340 0.000 0.000 0.350 237 Q C 0.546 176.605 176.000 0.098 0.000 1.364 237 Q CA 1.075 56.736 55.803 -0.237 0.000 1.024 237 Q CB -1.455 26.952 28.738 -0.553 0.000 1.235 237 Q HN 0.637 nan 8.270 nan 0.000 0.388 238 G N -1.444 107.556 108.800 0.333 0.000 2.976 238 G HA2 0.914 4.874 3.960 0.000 0.000 0.276 238 G HA3 0.914 4.874 3.960 0.000 0.000 0.276 238 G C -1.597 173.483 174.900 0.299 0.000 1.207 238 G CA -0.273 45.029 45.100 0.337 0.000 0.803 238 G HN 0.725 nan 8.290 nan 0.000 0.572 239 A N -1.105 121.724 122.820 0.014 0.000 2.480 239 A HA 0.704 5.025 4.320 0.000 0.000 0.289 239 A C -1.521 175.545 177.584 -0.863 0.000 1.044 239 A CA -0.326 51.417 52.037 -0.491 0.000 0.761 239 A CB 0.717 19.141 19.000 -0.960 0.000 1.289 239 A HN 1.105 nan 8.150 nan 0.000 0.401 240 W N 2.347 122.541 121.300 -1.843 0.000 2.881 240 W HA 0.332 4.992 4.660 -0.000 0.000 0.380 240 W C -1.310 174.250 176.519 -1.600 0.000 1.170 240 W CA -0.761 55.508 57.345 -1.795 0.000 1.171 240 W CB 0.788 29.334 29.460 -1.524 0.000 1.464 240 W HN 0.733 nan 8.180 nan 0.000 0.574 241 W N 4.020 124.892 121.300 -0.714 0.000 1.438 241 W HA 0.154 4.814 4.660 -0.000 0.000 0.455 241 W C -0.742 175.824 176.519 0.078 0.000 0.656 241 W CA -0.322 56.871 57.345 -0.253 0.000 2.049 241 W CB -1.197 28.160 29.460 -0.173 0.000 1.683 241 W HN 0.022 nan 8.180 nan 0.000 0.228 242 Y N 1.793 122.274 120.300 0.303 0.000 2.526 242 Y HA -0.036 4.514 4.550 0.000 0.000 0.330 242 Y C 1.356 177.442 175.900 0.309 0.000 1.156 242 Y CA 0.643 58.976 58.100 0.388 0.000 1.419 242 Y CB 0.834 39.446 38.460 0.253 0.000 1.250 242 Y HN 0.184 nan 8.280 nan 0.000 0.540 243 K N 1.410 122.094 120.400 0.473 0.000 3.533 243 K HA 0.178 4.498 4.320 0.000 0.000 0.215 243 K C 0.100 176.838 176.600 0.229 0.000 1.143 243 K CA -0.101 56.289 56.287 0.172 0.000 1.479 243 K CB 0.390 32.741 32.500 -0.248 0.000 2.075 243 K HN 0.689 nan 8.250 nan 0.000 0.476 244 N N 0.214 119.070 118.700 0.261 0.000 2.673 244 N HA 0.136 4.876 4.740 0.000 0.000 0.265 244 N C -0.615 175.065 175.510 0.283 0.000 1.709 244 N CA -0.335 52.866 53.050 0.252 0.000 0.792 244 N CB 0.598 39.188 38.487 0.172 0.000 1.286 244 N HN 0.253 nan 8.380 nan 0.000 0.506 245 c N -0.087 118.675 118.600 0.270 0.000 2.478 245 c HA 0.304 4.874 4.570 0.000 0.000 0.397 245 c C 0.404 174.883 174.090 0.648 0.000 1.360 245 c CA 0.209 56.766 56.329 0.379 0.000 2.191 245 c CB -0.337 42.371 42.510 0.331 0.000 2.654 245 c HN 0.773 nan 8.230 nan 0.000 0.548 246 H N -2.567 116.726 119.070 0.371 0.000 2.967 246 H HA 0.227 4.783 4.556 0.000 0.000 0.318 246 H C -0.766 174.685 175.328 0.204 0.000 1.375 246 H CA 0.113 56.492 56.048 0.552 0.000 1.132 246 H CB 1.153 31.230 29.762 0.525 0.000 1.848 246 H HN -0.174 nan 8.280 nan 0.000 0.524 247 T N 0.507 115.429 114.554 0.613 0.000 3.046 247 T HA 0.219 4.569 4.350 0.000 0.000 0.270 247 T C -0.481 174.286 174.700 0.112 0.000 0.920 247 T CA 0.658 62.828 62.100 0.117 0.000 0.874 247 T CB -0.088 68.617 68.868 -0.272 0.000 1.214 247 T HN 0.702 nan 8.240 nan 0.000 0.536 248 S N 1.177 117.046 115.700 0.283 0.000 2.570 248 S HA 0.740 5.210 4.470 0.000 0.000 0.286 248 S C -0.747 173.321 174.600 -0.887 0.000 1.099 248 S CA -0.832 57.236 58.200 -0.220 0.000 0.913 248 S CB 1.893 64.948 63.200 -0.242 0.000 1.085 248 S HN 0.064 nan 8.310 nan 0.000 0.480 249 N N 0.298 118.391 118.700 -1.011 0.000 2.604 249 N HA 0.249 4.990 4.740 0.000 0.000 0.284 249 N C -0.200 174.772 175.510 -0.896 0.000 1.716 249 N CA -0.148 52.130 53.050 -1.287 0.000 0.859 249 N CB -0.112 37.770 38.487 -1.009 0.000 1.403 249 N HN 0.441 nan 8.380 nan 0.000 0.501 250 L N 0.130 120.690 121.223 -1.106 0.000 2.353 250 L HA 0.094 4.435 4.340 0.000 0.000 0.220 250 L C 1.152 177.894 176.870 -0.214 0.000 1.133 250 L CA 1.090 55.679 54.840 -0.418 0.000 0.798 250 L CB -0.411 41.604 42.059 -0.073 0.000 0.922 250 L HN 0.342 nan 8.230 nan 0.000 0.445 251 N N -0.382 118.205 118.700 -0.187 0.000 2.268 251 N HA 0.101 4.841 4.740 0.000 0.000 0.204 251 N C 0.982 176.552 175.510 0.099 0.000 1.124 251 N CA 0.388 53.502 53.050 0.107 0.000 0.838 251 N CB 0.219 38.929 38.487 0.372 0.000 0.994 251 N HN 0.253 nan 8.380 nan 0.000 0.489 252 G N 0.233 108.991 108.800 -0.070 0.000 2.631 252 G HA2 0.108 4.068 3.960 0.000 0.000 0.271 252 G HA3 0.108 4.068 3.960 0.000 0.000 0.271 252 G C 0.300 175.214 174.900 0.023 0.000 1.302 252 G CA -0.468 44.617 45.100 -0.026 0.000 1.002 252 G HN 0.135 nan 8.290 nan 0.000 0.519 253 R N -1.280 119.217 120.500 -0.005 0.000 2.643 253 R HA 0.028 4.368 4.340 0.000 0.000 0.270 253 R C -0.853 175.474 176.300 0.044 0.000 1.061 253 R CA -0.221 55.898 56.100 0.032 0.000 1.107 253 R CB 0.615 30.892 30.300 -0.039 0.000 0.999 253 R HN 0.516 nan 8.270 nan 0.000 0.460 254 Y N 3.702 124.004 120.300 0.004 0.000 2.568 254 Y HA 0.072 4.622 4.550 0.000 0.000 0.338 254 Y C 0.650 176.563 175.900 0.021 0.000 1.245 254 Y CA 0.106 58.222 58.100 0.028 0.000 1.667 254 Y CB -0.118 38.377 38.460 0.059 0.000 1.568 254 Y HN 0.477 nan 8.280 nan 0.000 0.471 255 L N 4.539 125.742 121.223 -0.034 0.000 2.629 255 L HA 0.187 4.528 4.340 0.000 0.000 0.230 255 L C 0.330 177.156 176.870 -0.073 0.000 1.151 255 L CA -0.103 54.726 54.840 -0.019 0.000 0.924 255 L CB -0.390 41.629 42.059 -0.066 0.000 1.137 255 L HN 0.494 nan 8.230 nan 0.000 0.457 256 R N 0.879 121.295 120.500 -0.139 0.000 2.865 256 R HA -0.174 4.166 4.340 0.000 0.000 0.269 256 R C 0.821 176.748 176.300 -0.621 0.000 0.915 256 R CA 0.274 56.136 56.100 -0.396 0.000 0.715 256 R CB -2.324 27.764 30.300 -0.354 0.000 1.735 256 R HN 0.597 nan 8.270 nan 0.000 0.506 257 G N 0.414 108.856 108.800 -0.596 0.000 2.512 257 G HA2 -0.377 3.583 3.960 0.000 0.000 0.254 257 G HA3 -0.377 3.583 3.960 0.000 0.000 0.254 257 G C -0.008 174.388 174.900 -0.840 0.000 1.199 257 G CA -0.049 44.470 45.100 -0.969 0.000 0.941 257 G HN 0.845 nan 8.290 nan 0.000 0.569 258 T N 0.522 114.779 114.554 -0.495 0.000 2.930 258 T HA 0.539 4.889 4.350 0.000 0.000 0.306 258 T C 0.051 174.625 174.700 -0.210 0.000 1.045 258 T CA 1.136 63.052 62.100 -0.308 0.000 1.134 258 T CB 1.035 69.845 68.868 -0.098 0.000 0.961 258 T HN 1.762 nan 8.240 nan 0.000 0.545 259 H N -1.400 117.631 119.070 -0.065 0.000 2.974 259 H HA 0.624 5.180 4.556 0.000 0.000 0.366 259 H C 0.701 176.043 175.328 0.023 0.000 1.155 259 H CA -0.923 55.105 56.048 -0.033 0.000 1.186 259 H CB 0.972 30.707 29.762 -0.045 0.000 1.799 259 H HN 0.557 nan 8.280 nan 0.000 0.541 260 G N 1.209 110.111 108.800 0.170 0.000 2.494 260 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 260 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 260 G C 0.171 175.188 174.900 0.196 0.000 1.140 260 G CA 0.273 45.456 45.100 0.139 0.000 0.801 260 G HN 0.837 nan 8.290 nan 0.000 0.536 261 S N -0.166 115.659 115.700 0.208 0.000 2.569 261 S HA 0.229 4.700 4.470 0.000 0.000 0.274 261 S C -0.418 174.396 174.600 0.358 0.000 1.353 261 S CA -0.549 57.772 58.200 0.202 0.000 1.023 261 S CB 0.821 64.067 63.200 0.076 0.000 0.876 261 S HN 0.118 nan 8.310 nan 0.000 0.540 262 F N 2.217 122.248 119.950 0.135 0.000 2.368 262 F HA 0.513 5.040 4.527 0.000 0.000 0.362 262 F C 0.949 176.895 175.800 0.244 0.000 1.137 262 F CA -0.781 57.316 58.000 0.161 0.000 1.161 262 F CB -0.535 38.523 39.000 0.097 0.000 1.265 262 F HN 1.091 nan 8.300 nan 0.000 0.530 263 A N 4.248 126.999 122.820 -0.115 0.000 2.905 263 A HA -0.309 4.011 4.320 0.000 0.000 0.260 263 A C 0.764 178.395 177.584 0.079 0.000 1.398 263 A CA 1.203 53.090 52.037 -0.250 0.000 0.840 263 A CB -2.657 15.517 19.000 -1.377 0.000 1.059 263 A HN 0.897 nan 8.150 nan 0.000 0.647 264 N N -0.130 118.603 118.700 0.055 0.000 2.234 264 N HA 0.366 5.106 4.740 0.000 0.000 0.227 264 N C 0.576 175.990 175.510 -0.160 0.000 1.151 264 N CA 0.787 53.851 53.050 0.023 0.000 0.865 264 N CB -0.173 38.307 38.487 -0.011 0.000 1.066 264 N HN 0.851 nan 8.380 nan 0.000 0.515 265 G N 0.222 108.891 108.800 -0.218 0.000 2.568 265 G HA2 0.514 4.474 3.960 0.000 0.000 0.293 265 G HA3 0.514 4.474 3.960 0.000 0.000 0.293 265 G C -0.123 174.749 174.900 -0.047 0.000 1.347 265 G CA -0.935 44.057 45.100 -0.180 0.000 1.039 265 G HN 0.206 nan 8.290 nan 0.000 0.523 266 I N 2.231 122.783 120.570 -0.031 0.000 2.668 266 I HA 0.010 4.180 4.170 0.000 0.000 0.309 266 I C -0.251 175.967 176.117 0.169 0.000 1.195 266 I CA -0.070 61.229 61.300 -0.001 0.000 1.919 266 I CB -1.015 36.959 38.000 -0.042 0.000 1.551 266 I HN 0.132 nan 8.210 nan 0.000 0.908 267 N N 4.768 123.538 118.700 0.117 0.000 2.417 267 N HA 0.365 5.105 4.740 0.000 0.000 0.300 267 N C -1.190 174.483 175.510 0.273 0.000 1.102 267 N CA -0.445 52.738 53.050 0.221 0.000 0.886 267 N CB 2.483 41.086 38.487 0.193 0.000 1.203 267 N HN 0.463 nan 8.380 nan 0.000 0.496 268 W N 2.995 124.370 121.300 0.125 0.000 2.728 268 W HA 0.191 4.852 4.660 0.001 0.000 0.324 268 W C 0.751 177.239 176.519 -0.052 0.000 1.012 268 W CA -0.588 56.795 57.345 0.064 0.000 1.279 268 W CB 1.235 30.767 29.460 0.120 0.000 1.289 268 W HN 0.690 nan 8.180 nan 0.000 0.418 269 K N 2.032 122.238 120.400 -0.323 0.000 2.009 269 K HA -0.197 4.123 4.320 0.000 0.000 0.210 269 K C 1.837 178.288 176.600 -0.249 0.000 1.049 269 K CA 2.583 58.568 56.287 -0.504 0.000 0.929 269 K CB -0.179 31.860 32.500 -0.768 0.000 0.714 269 K HN 0.343 nan 8.250 nan 0.000 0.440 270 S N -0.922 114.677 115.700 -0.168 0.000 2.547 270 S HA -0.002 4.468 4.470 0.000 0.000 0.235 270 S C 1.568 176.238 174.600 0.117 0.000 0.980 270 S CA 0.578 58.758 58.200 -0.033 0.000 0.941 270 S CB -0.000 63.176 63.200 -0.040 0.000 0.763 270 S HN 0.489 nan 8.310 nan 0.000 0.532 271 G N 1.525 110.487 108.800 0.270 0.000 2.726 271 G HA2 0.250 4.210 3.960 0.000 0.000 0.221 271 G HA3 0.250 4.210 3.960 0.000 0.000 0.221 271 G C 0.977 175.924 174.900 0.079 0.000 1.327 271 G CA -0.355 44.904 45.100 0.264 0.000 0.884 271 G HN 0.470 nan 8.290 nan 0.000 0.581 272 K N 0.285 120.704 120.400 0.032 0.000 2.564 272 K HA 0.405 4.725 4.320 0.000 0.000 0.205 272 K C 0.589 177.120 176.600 -0.116 0.000 1.053 272 K CA 0.283 56.450 56.287 -0.200 0.000 1.072 272 K CB 1.323 33.446 32.500 -0.628 0.000 0.822 272 K HN 0.617 nan 8.250 nan 0.000 0.497 273 G N 0.822 109.571 108.800 -0.085 0.000 2.741 273 G HA2 -0.320 3.641 3.960 0.000 0.000 0.222 273 G HA3 -0.320 3.641 3.960 0.000 0.000 0.222 273 G C -0.127 174.709 174.900 -0.107 0.000 1.364 273 G CA -0.482 44.532 45.100 -0.144 0.000 0.866 273 G HN 0.230 nan 8.290 nan 0.000 0.555 274 Y N 1.101 121.409 120.300 0.013 0.000 2.529 274 Y HA 0.213 4.763 4.550 0.000 0.000 0.290 274 Y C 2.252 178.183 175.900 0.052 0.000 1.177 274 Y CA 0.875 58.962 58.100 -0.022 0.000 1.305 274 Y CB 0.316 38.730 38.460 -0.078 0.000 1.047 274 Y HN 0.434 nan 8.280 nan 0.000 0.522 275 N N -1.428 117.332 118.700 0.100 0.000 2.240 275 N HA 0.008 4.748 4.740 0.000 0.000 0.240 275 N C -1.250 173.899 175.510 -0.603 0.000 1.277 275 N CA 0.124 53.048 53.050 -0.209 0.000 0.873 275 N CB 0.794 39.270 38.487 -0.018 0.000 1.222 275 N HN 0.183 nan 8.380 nan 0.000 0.507 276 Y N 1.279 121.300 120.300 -0.466 0.000 2.406 276 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 276 Y C -0.809 174.991 175.900 -0.166 0.000 0.975 276 Y CA -0.858 57.016 58.100 -0.377 0.000 1.056 276 Y CB 1.568 39.839 38.460 -0.315 0.000 1.210 276 Y HN -0.142 nan 8.280 nan 0.000 0.448 277 S N 5.883 121.347 115.700 -0.395 0.000 2.498 277 S HA 0.494 4.965 4.470 0.000 0.000 0.317 277 S C -1.230 173.245 174.600 -0.207 0.000 1.090 277 S CA -0.408 57.725 58.200 -0.113 0.000 1.089 277 S CB 0.207 63.410 63.200 0.005 0.000 0.997 277 S HN 0.593 nan 8.310 nan 0.000 0.470 278 Y N 3.058 123.343 120.300 -0.025 0.000 2.385 278 Y HA 0.228 4.778 4.550 0.000 0.000 0.346 278 Y C 1.819 177.544 175.900 -0.292 0.000 1.270 278 Y CA 0.147 58.238 58.100 -0.016 0.000 1.472 278 Y CB 0.641 39.080 38.460 -0.035 0.000 1.354 278 Y HN 0.802 nan 8.280 nan 0.000 0.611 279 K N -0.028 120.168 120.400 -0.339 0.000 2.128 279 K HA 0.157 4.477 4.320 0.000 0.000 0.202 279 K C -0.625 175.865 176.600 -0.183 0.000 1.050 279 K CA 0.735 56.596 56.287 -0.710 0.000 0.966 279 K CB 0.240 31.955 32.500 -1.310 0.000 0.759 279 K HN 0.399 nan 8.250 nan 0.000 0.454 280 V N 0.592 120.431 119.914 -0.125 0.000 2.656 280 V HA 0.364 4.484 4.120 0.000 0.000 0.307 280 V C -1.124 174.892 176.094 -0.130 0.000 1.051 280 V CA -0.862 61.393 62.300 -0.074 0.000 0.893 280 V CB 1.662 33.444 31.823 -0.068 0.000 0.999 280 V HN 0.217 nan 8.190 nan 0.000 0.426 281 S N 3.751 119.372 115.700 -0.133 0.000 2.575 281 S HA 0.683 5.153 4.470 0.000 0.000 0.278 281 S C -1.282 173.201 174.600 -0.194 0.000 1.139 281 S CA -0.546 57.532 58.200 -0.203 0.000 0.954 281 S CB 1.640 64.734 63.200 -0.177 0.000 1.054 281 S HN 0.803 nan 8.310 nan 0.000 0.483 282 E N 3.444 123.505 120.200 -0.232 0.000 2.274 282 E HA 0.367 4.717 4.350 0.000 0.000 0.269 282 E C -1.230 175.177 176.600 -0.322 0.000 0.891 282 E CA -0.363 55.881 56.400 -0.259 0.000 0.784 282 E CB 2.028 31.599 29.700 -0.214 0.000 1.225 282 E HN 0.636 nan 8.360 nan 0.000 0.412 283 M N 3.720 123.046 119.600 -0.457 0.000 2.227 283 M HA 0.429 4.909 4.480 0.000 0.000 0.335 283 M C -0.523 175.323 176.300 -0.756 0.000 1.053 283 M CA -0.556 54.358 55.300 -0.644 0.000 0.973 283 M CB 1.373 33.450 32.600 -0.873 0.000 1.623 283 M HN 0.273 nan 8.290 nan 0.000 0.434 284 K N 1.751 121.938 120.400 -0.354 0.000 2.508 284 K HA 0.848 5.168 4.320 0.000 0.000 0.260 284 K C -1.244 175.550 176.600 0.324 0.000 0.949 284 K CA -1.006 55.279 56.287 -0.003 0.000 0.834 284 K CB 2.315 34.812 32.500 -0.005 0.000 1.365 284 K HN 0.552 nan 8.250 nan 0.000 0.437 285 V N -1.648 118.553 119.914 0.478 0.000 3.001 285 V HA 0.796 4.916 4.120 0.000 0.000 0.314 285 V C -0.868 175.396 176.094 0.284 0.000 1.099 285 V CA -0.978 61.598 62.300 0.461 0.000 0.989 285 V CB 1.881 33.890 31.823 0.309 0.000 1.040 285 V HN 1.010 nan 8.190 nan 0.000 0.434 286 R N 2.054 122.547 120.500 -0.011 0.000 2.561 286 R HA 0.556 4.896 4.340 0.000 0.000 0.266 286 R C -3.216 172.941 176.300 -0.239 0.000 1.091 286 R CA -1.568 54.294 56.100 -0.398 0.000 0.927 286 R CB 2.836 32.360 30.300 -1.293 0.000 1.240 286 R HN 0.634 nan 8.270 nan 0.000 0.449 287 P HA 0.071 nan 4.420 nan 0.000 0.268 287 P C -0.673 176.558 177.300 -0.115 0.000 1.204 287 P CA 0.089 63.123 63.100 -0.110 0.000 0.768 287 P CB 0.974 32.614 31.700 -0.100 0.000 0.842 288 A N 0.000 122.789 122.820 -0.051 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 288 A CB 0.000 19.007 19.000 0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486