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 3dz3_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFPEXX DATA SEQUENCE XXXQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMANPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.548 174.600 -0.087 0.000 1.055 69 S CA 0.000 58.204 58.200 0.007 0.000 1.107 69 S CB 0.000 63.327 63.200 0.211 0.000 0.593 70 M N 2.455 121.898 119.600 -0.263 0.000 2.322 70 M HA 0.666 5.147 4.480 0.002 0.000 0.286 70 M C -2.341 173.678 176.300 -0.467 0.000 1.111 70 M CA -0.375 54.756 55.300 -0.282 0.000 0.941 70 M CB 1.061 33.548 32.600 -0.188 0.000 1.671 70 M HN 0.627 nan 8.290 nan 0.000 0.470 71 F N 3.478 123.213 119.950 -0.358 0.000 2.532 71 F HA 0.737 5.267 4.527 0.004 0.000 0.321 71 F C -0.617 175.055 175.800 -0.213 0.000 1.089 71 F CA -0.727 57.103 58.000 -0.283 0.000 0.926 71 F CB 2.328 41.088 39.000 -0.401 0.000 1.168 71 F HN 0.224 nan 8.300 nan 0.000 0.459 72 V N 2.542 122.522 119.914 0.110 0.000 2.447 72 V HA 0.437 4.558 4.120 0.002 0.000 0.292 72 V C -0.325 175.857 176.094 0.147 0.000 1.021 72 V CA -0.757 61.648 62.300 0.175 0.000 0.850 72 V CB 1.075 33.020 31.823 0.203 0.000 1.005 72 V HN 0.878 nan 8.190 nan 0.000 0.426 73 S N 4.047 119.835 115.700 0.146 0.000 2.561 73 S HA 0.443 4.915 4.470 0.002 0.000 0.282 73 S C 1.184 175.877 174.600 0.155 0.000 1.123 73 S CA -0.355 57.922 58.200 0.128 0.000 1.011 73 S CB 1.178 64.438 63.200 0.099 0.000 1.244 73 S HN 0.602 nan 8.310 nan 0.000 0.503 74 K N 0.167 120.656 120.400 0.149 0.000 2.062 74 K HA 0.092 4.413 4.320 0.002 0.000 0.205 74 K C 1.897 178.657 176.600 0.267 0.000 1.051 74 K CA 0.842 57.243 56.287 0.190 0.000 0.941 74 K CB -0.033 32.564 32.500 0.162 0.000 0.719 74 K HN 0.502 nan 8.250 nan 0.000 0.440 75 R N -0.907 119.692 120.500 0.165 0.000 2.435 75 R HA 0.155 4.497 4.340 0.002 0.000 0.221 75 R C 0.363 176.680 176.300 0.028 0.000 0.885 75 R CA -0.283 55.838 56.100 0.035 0.000 1.018 75 R CB 0.732 30.998 30.300 -0.055 0.000 1.259 75 R HN -0.044 nan 8.270 nan 0.000 0.597 76 R N 1.035 121.590 120.500 0.091 0.000 2.312 76 R HA 0.233 4.575 4.340 0.002 0.000 0.311 76 R C -1.499 174.904 176.300 0.172 0.000 1.004 76 R CA -0.257 55.903 56.100 0.100 0.000 0.902 76 R CB 0.731 31.059 30.300 0.046 0.000 1.073 76 R HN -0.168 nan 8.270 nan 0.000 0.457 77 F N 5.855 125.821 119.950 0.026 0.000 2.507 77 F HA 0.532 5.060 4.527 0.001 0.000 0.325 77 F C -1.241 174.569 175.800 0.017 0.000 1.116 77 F CA -0.845 57.179 58.000 0.041 0.000 0.930 77 F CB 1.122 40.162 39.000 0.067 0.000 1.146 77 F HN 0.357 nan 8.300 nan 0.000 0.447 78 I N 7.663 127.782 120.570 -0.752 0.000 2.468 78 I HA 0.321 4.492 4.170 0.002 0.000 0.285 78 I C -1.662 174.040 176.117 -0.693 0.000 1.039 78 I CA -0.882 60.084 61.300 -0.556 0.000 1.074 78 I CB 1.862 39.662 38.000 -0.333 0.000 1.228 78 I HN 0.436 nan 8.210 nan 0.000 0.436 79 L N 7.795 128.708 121.223 -0.517 0.000 2.325 79 L HA 0.541 4.882 4.340 0.002 0.000 0.281 79 L C -0.754 176.071 176.870 -0.075 0.000 1.004 79 L CA -0.252 54.427 54.840 -0.268 0.000 0.823 79 L CB 1.265 43.305 42.059 -0.031 0.000 1.236 79 L HN 0.494 nan 8.230 nan 0.000 0.415 80 K N 3.332 123.705 120.400 -0.045 0.000 2.502 80 K HA 0.748 5.069 4.320 0.002 0.000 0.254 80 K C -1.291 175.279 176.600 -0.051 0.000 0.947 80 K CA -0.305 55.977 56.287 -0.009 0.000 0.834 80 K CB 1.287 33.818 32.500 0.052 0.000 1.112 80 K HN 0.796 nan 8.250 nan 0.000 0.427 81 T N -0.015 114.509 114.554 -0.050 0.000 2.900 81 T HA 0.629 4.980 4.350 0.002 0.000 0.303 81 T C 0.252 174.900 174.700 -0.087 0.000 1.142 81 T CA -0.864 61.180 62.100 -0.093 0.000 1.007 81 T CB 0.839 69.665 68.868 -0.069 0.000 1.156 81 T HN 0.788 nan 8.240 nan 0.000 0.490 82 C N 0.273 119.504 119.300 -0.114 0.000 3.959 82 C HA 1.056 5.518 4.460 0.002 0.000 0.311 82 C C 1.702 176.616 174.990 -0.126 0.000 3.901 82 C CA 0.161 59.118 59.018 -0.101 0.000 1.701 82 C CB 0.311 27.990 27.740 -0.102 0.000 4.451 82 C HN 2.035 nan 8.230 nan 0.000 0.532 83 G N 0.933 109.651 108.800 -0.137 0.000 2.596 83 G HA2 -0.185 3.777 3.960 0.002 0.000 0.295 83 G HA3 -0.185 3.777 3.960 0.002 0.000 0.295 83 G C 0.534 175.321 174.900 -0.188 0.000 1.240 83 G CA 1.928 46.941 45.100 -0.144 0.000 0.985 83 G HN 2.218 nan 8.290 nan 0.000 0.555 84 T N -1.283 113.182 114.554 -0.149 0.000 3.176 84 T HA 0.482 4.833 4.350 0.002 0.000 0.263 84 T C 1.078 175.701 174.700 -0.127 0.000 1.021 84 T CA 1.130 63.137 62.100 -0.154 0.000 0.905 84 T CB -0.504 68.299 68.868 -0.108 0.000 1.057 84 T HN 1.670 nan 8.240 nan 0.000 0.558 85 T N 1.512 115.990 114.554 -0.127 0.000 2.937 85 T HA 0.364 4.716 4.350 0.002 0.000 0.316 85 T C 0.267 174.888 174.700 -0.131 0.000 1.079 85 T CA -0.547 61.493 62.100 -0.101 0.000 1.131 85 T CB 0.311 69.125 68.868 -0.090 0.000 1.000 85 T HN 0.358 nan 8.240 nan 0.000 0.549 86 L N 3.843 125.035 121.223 -0.051 0.000 2.494 86 L HA 0.313 4.655 4.340 0.002 0.000 0.251 86 L C 1.640 178.547 176.870 0.063 0.000 1.119 86 L CA -0.572 54.287 54.840 0.032 0.000 1.026 86 L CB 0.185 42.287 42.059 0.072 0.000 1.370 86 L HN 0.719 nan 8.230 nan 0.000 0.426 87 L N 1.708 122.927 121.223 -0.005 0.000 1.997 87 L HA -0.247 4.094 4.340 0.002 0.000 0.216 87 L C 2.205 179.158 176.870 0.138 0.000 1.074 87 L CA 1.980 56.870 54.840 0.083 0.000 0.763 87 L CB -0.056 42.057 42.059 0.090 0.000 0.890 87 L HN 0.539 nan 8.230 nan 0.000 0.434 88 L N -0.268 121.034 121.223 0.131 0.000 2.187 88 L HA -0.231 4.110 4.340 0.002 0.000 0.213 88 L C 2.470 179.311 176.870 -0.048 0.000 1.100 88 L CA 1.150 55.924 54.840 -0.111 0.000 0.765 88 L CB -0.540 41.108 42.059 -0.684 0.000 0.904 88 L HN 0.287 nan 8.230 nan 0.000 0.437 89 K N 0.746 121.117 120.400 -0.050 0.000 2.442 89 K HA -0.137 4.184 4.320 0.002 0.000 0.199 89 K C 1.692 178.363 176.600 0.120 0.000 1.044 89 K CA 1.186 57.516 56.287 0.071 0.000 0.941 89 K CB -0.038 32.495 32.500 0.056 0.000 0.759 89 K HN 0.296 nan 8.250 nan 0.000 0.472 90 A N -0.396 122.495 122.820 0.119 0.000 2.169 90 A HA 0.106 4.427 4.320 0.002 0.000 0.210 90 A C 1.666 179.330 177.584 0.134 0.000 1.168 90 A CA 0.178 52.288 52.037 0.122 0.000 0.813 90 A CB -0.333 18.752 19.000 0.142 0.000 0.861 90 A HN 0.292 nan 8.150 nan 0.000 0.481 91 L N 0.475 121.812 121.223 0.191 0.000 1.963 91 L HA -0.185 4.157 4.340 0.002 0.000 0.220 91 L C 2.358 179.317 176.870 0.148 0.000 1.076 91 L CA 2.513 57.492 54.840 0.232 0.000 0.772 91 L CB -0.921 41.337 42.059 0.331 0.000 0.892 91 L HN 0.175 nan 8.230 nan 0.000 0.435 92 V N 0.092 120.068 119.914 0.104 0.000 2.287 92 V HA -0.212 3.909 4.120 0.002 0.000 0.248 92 V C 0.008 176.119 176.094 0.028 0.000 1.053 92 V CA 2.315 64.632 62.300 0.028 0.000 1.027 92 V CB -1.960 29.848 31.823 -0.025 0.000 0.646 92 V HN 0.371 nan 8.190 nan 0.000 0.447 93 P HA -0.156 nan 4.420 nan 0.000 0.218 93 P C 1.905 179.204 177.300 -0.002 0.000 1.148 93 P CA 1.143 64.256 63.100 0.022 0.000 0.822 93 P CB -0.070 31.648 31.700 0.030 0.000 0.784 94 L N -0.930 120.276 121.223 -0.028 0.000 2.046 94 L HA -0.142 4.200 4.340 0.002 0.000 0.208 94 L C 2.062 178.900 176.870 -0.053 0.000 1.077 94 L CA 1.855 56.616 54.840 -0.132 0.000 0.747 94 L CB -1.314 40.600 42.059 -0.241 0.000 0.896 94 L HN -0.116 nan 8.230 nan 0.000 0.432 95 L N -0.634 120.602 121.223 0.022 0.000 2.093 95 L HA -0.156 4.185 4.340 0.002 0.000 0.208 95 L C 2.610 179.518 176.870 0.064 0.000 1.085 95 L CA 0.904 55.785 54.840 0.068 0.000 0.755 95 L CB -0.765 41.344 42.059 0.083 0.000 0.904 95 L HN 0.229 nan 8.230 nan 0.000 0.435 96 K N 0.352 120.777 120.400 0.043 0.000 2.057 96 K HA -0.064 4.258 4.320 0.002 0.000 0.206 96 K C 2.120 178.768 176.600 0.081 0.000 1.050 96 K CA 1.123 57.439 56.287 0.047 0.000 0.935 96 K CB -0.448 32.072 32.500 0.033 0.000 0.715 96 K HN 0.305 nan 8.250 nan 0.000 0.439 97 L N 0.665 121.938 121.223 0.083 0.000 2.046 97 L HA -0.165 4.177 4.340 0.002 0.000 0.208 97 L C 2.576 179.549 176.870 0.172 0.000 1.077 97 L CA 1.269 56.197 54.840 0.146 0.000 0.747 97 L CB -0.667 41.408 42.059 0.028 0.000 0.896 97 L HN 0.116 nan 8.230 nan 0.000 0.432 98 A N -0.113 122.778 122.820 0.118 0.000 1.933 98 A HA -0.246 4.076 4.320 0.002 0.000 0.218 98 A C 2.410 180.091 177.584 0.163 0.000 1.175 98 A CA 1.770 53.917 52.037 0.184 0.000 0.628 98 A CB -0.503 18.642 19.000 0.241 0.000 0.814 98 A HN 0.319 nan 8.150 nan 0.000 0.444 99 R N -0.422 120.156 120.500 0.130 0.000 2.057 99 R HA -0.120 4.221 4.340 0.002 0.000 0.229 99 R C 1.631 177.949 176.300 0.029 0.000 1.136 99 R CA 1.680 57.830 56.100 0.082 0.000 0.952 99 R CB -0.274 30.066 30.300 0.066 0.000 0.848 99 R HN 0.457 nan 8.270 nan 0.000 0.430 100 D N -0.718 119.701 120.400 0.031 0.000 2.104 100 D HA -0.187 4.454 4.640 0.002 0.000 0.194 100 D C 1.717 177.930 176.300 -0.145 0.000 0.994 100 D CA 1.595 55.552 54.000 -0.071 0.000 0.830 100 D CB -0.270 40.462 40.800 -0.112 0.000 0.959 100 D HN 0.319 nan 8.370 nan 0.000 0.452 101 Y N 0.663 120.938 120.300 -0.042 0.000 2.266 101 Y HA 0.066 4.616 4.550 -0.000 0.000 0.294 101 Y C 2.722 178.558 175.900 -0.107 0.000 1.127 101 Y CA 0.766 58.833 58.100 -0.056 0.000 1.140 101 Y CB -0.221 38.218 38.460 -0.035 0.000 1.071 101 Y HN -0.170 nan 8.280 nan 0.000 0.525 102 S N -1.163 114.557 115.700 0.032 0.000 2.461 102 S HA 0.116 4.587 4.470 0.002 0.000 0.228 102 S C 1.707 176.008 174.600 -0.497 0.000 1.005 102 S CA 0.895 58.939 58.200 -0.260 0.000 0.942 102 S CB -0.381 62.635 63.200 -0.306 0.000 0.776 102 S HN 0.734 nan 8.310 nan 0.000 0.514 103 G N 0.946 109.586 108.800 -0.266 0.000 2.143 103 G HA2 -0.255 3.707 3.960 0.002 0.000 0.249 103 G HA3 -0.255 3.707 3.960 0.002 0.000 0.249 103 G C 0.006 174.830 174.900 -0.127 0.000 0.981 103 G CA -0.350 44.629 45.100 -0.202 0.000 0.665 103 G HN 0.504 nan 8.290 nan 0.000 0.528 104 F N 1.130 121.111 119.950 0.052 0.000 2.420 104 F HA 0.449 4.978 4.527 0.003 0.000 0.352 104 F C 1.329 177.159 175.800 0.051 0.000 1.108 104 F CA -0.221 57.811 58.000 0.054 0.000 1.162 104 F CB 1.201 40.242 39.000 0.067 0.000 1.118 104 F HN 0.224 nan 8.300 nan 0.000 0.510 105 D N -0.879 119.670 120.400 0.249 0.000 2.473 105 D HA 0.084 4.725 4.640 0.002 0.000 0.230 105 D C 0.062 176.439 176.300 0.128 0.000 1.097 105 D CA 0.130 54.220 54.000 0.149 0.000 0.861 105 D CB 0.283 41.142 40.800 0.097 0.000 1.114 105 D HN 0.183 nan 8.370 nan 0.000 0.500 106 S N -0.113 115.658 115.700 0.118 0.000 2.593 106 S HA 0.539 5.010 4.470 0.002 0.000 0.297 106 S C -0.197 174.440 174.600 0.062 0.000 1.112 106 S CA -0.779 57.466 58.200 0.075 0.000 1.043 106 S CB 1.516 64.726 63.200 0.018 0.000 1.054 106 S HN 0.127 nan 8.310 nan 0.000 0.516 107 I N 2.019 122.640 120.570 0.086 0.000 2.359 107 I HA 0.233 4.404 4.170 0.002 0.000 0.294 107 I C 1.294 177.422 176.117 0.019 0.000 0.987 107 I CA -0.191 61.177 61.300 0.113 0.000 1.225 107 I CB 1.608 39.761 38.000 0.256 0.000 1.366 107 I HN 0.776 nan 8.210 nan 0.000 0.466 108 Q N 3.558 123.372 119.800 0.024 0.000 2.204 108 Q HA 0.096 4.437 4.340 0.002 0.000 0.198 108 Q C -0.123 175.977 176.000 0.167 0.000 0.946 108 Q CA 0.782 56.592 55.803 0.010 0.000 0.859 108 Q CB 0.609 29.360 28.738 0.022 0.000 0.946 108 Q HN 0.754 nan 8.270 nan 0.000 0.474 109 S N -1.081 114.746 115.700 0.212 0.000 2.570 109 S HA 0.582 5.054 4.470 0.002 0.000 0.270 109 S C -1.817 172.838 174.600 0.091 0.000 1.149 109 S CA -0.686 57.626 58.200 0.186 0.000 0.837 109 S CB 1.751 65.176 63.200 0.374 0.000 1.124 109 S HN 0.309 nan 8.310 nan 0.000 0.465 110 F N 1.856 121.505 119.950 -0.501 0.000 2.604 110 F HA 0.701 5.229 4.527 0.002 0.000 0.316 110 F C -2.460 172.869 175.800 -0.786 0.000 1.136 110 F CA -0.656 57.096 58.000 -0.412 0.000 0.989 110 F CB 0.973 39.730 39.000 -0.405 0.000 1.258 110 F HN 0.545 nan 8.300 nan 0.000 0.451 111 F N 7.083 126.667 119.950 -0.610 0.000 2.831 111 F HA 0.286 4.814 4.527 0.002 0.000 0.346 111 F C -1.528 174.001 175.800 -0.451 0.000 1.224 111 F CA -0.894 56.869 58.000 -0.395 0.000 1.048 111 F CB 1.116 39.858 39.000 -0.429 0.000 1.339 111 F HN 0.425 nan 8.300 nan 0.000 0.514 112 Y N 2.525 122.721 120.300 -0.173 0.000 2.328 112 Y HA 0.789 5.340 4.550 0.002 0.000 0.337 112 Y C -0.495 175.396 175.900 -0.014 0.000 1.008 112 Y CA -0.560 57.499 58.100 -0.067 0.000 1.129 112 Y CB 1.350 39.900 38.460 0.149 0.000 1.185 112 Y HN 0.548 nan 8.280 nan 0.000 0.476 113 S N 5.552 120.725 115.700 -0.878 0.000 2.618 113 S HA 0.891 5.362 4.470 0.002 0.000 0.277 113 S C -1.562 172.575 174.600 -0.772 0.000 1.138 113 S CA -1.151 56.550 58.200 -0.831 0.000 0.844 113 S CB 2.545 65.517 63.200 -0.379 0.000 1.127 113 S HN 0.859 nan 8.310 nan 0.000 0.474 114 R N 0.087 120.172 120.500 -0.692 0.000 3.062 114 R HA 0.424 4.766 4.340 0.002 0.000 0.279 114 R C -1.907 174.209 176.300 -0.306 0.000 1.003 114 R CA -0.992 54.892 56.100 -0.360 0.000 0.872 114 R CB 0.814 30.888 30.300 -0.376 0.000 1.280 114 R HN 0.544 nan 8.270 nan 0.000 0.516 115 K N 1.019 121.399 120.400 -0.033 0.000 2.109 115 K HA 0.240 4.562 4.320 0.002 0.000 0.243 115 K C -0.635 175.921 176.600 -0.073 0.000 1.006 115 K CA -0.550 55.780 56.287 0.072 0.000 0.917 115 K CB 0.715 33.368 32.500 0.255 0.000 1.081 115 K HN 0.788 nan 8.250 nan 0.000 0.468 116 N N 1.085 119.792 118.700 0.012 0.000 2.440 116 N HA 0.003 4.745 4.740 0.002 0.000 0.265 116 N C -0.740 174.798 175.510 0.047 0.000 1.239 116 N CA -0.128 52.964 53.050 0.069 0.000 0.909 116 N CB -0.011 38.549 38.487 0.121 0.000 1.066 116 N HN 0.246 nan 8.380 nan 0.000 0.474 117 F N 1.258 121.261 119.950 0.088 0.000 2.545 117 F HA -0.015 4.514 4.527 0.002 0.000 0.348 117 F C 1.947 177.749 175.800 0.003 0.000 1.163 117 F CA -0.536 57.469 58.000 0.009 0.000 1.331 117 F CB 0.524 39.518 39.000 -0.010 0.000 1.138 117 F HN 0.501 nan 8.300 nan 0.000 0.602 118 M N 0.803 120.512 119.600 0.181 0.000 2.388 118 M HA 0.005 4.487 4.480 0.002 0.000 0.265 118 M C -0.016 176.286 176.300 0.003 0.000 1.088 118 M CA 1.606 56.947 55.300 0.070 0.000 1.134 118 M CB 0.069 32.677 32.600 0.014 0.000 1.384 118 M HN 0.390 nan 8.290 nan 0.000 0.447 119 K N -0.398 119.969 120.400 -0.055 0.000 2.896 119 K HA 0.231 4.553 4.320 0.002 0.000 0.228 119 K C -2.305 174.219 176.600 -0.127 0.000 1.151 119 K CA -1.048 55.151 56.287 -0.147 0.000 1.035 119 K CB 1.516 33.777 32.500 -0.399 0.000 1.263 119 K HN -0.226 nan 8.250 nan 0.000 0.574 120 P HA -0.131 nan 4.420 nan 0.000 0.223 120 P C 0.796 178.106 177.300 0.016 0.000 1.144 120 P CA 1.113 64.239 63.100 0.042 0.000 0.783 120 P CB 0.390 32.178 31.700 0.147 0.000 0.771 121 S N -1.345 114.383 115.700 0.046 0.000 2.382 121 S HA -0.153 4.319 4.470 0.002 0.000 0.228 121 S C 0.922 175.645 174.600 0.206 0.000 1.027 121 S CA 1.213 59.494 58.200 0.134 0.000 0.991 121 S CB -0.974 62.346 63.200 0.201 0.000 0.823 121 S HN 0.376 nan 8.310 nan 0.000 0.469 122 H N 0.877 119.881 119.070 -0.110 0.000 2.727 122 H HA 0.575 5.133 4.556 0.002 0.000 0.312 122 H C -0.070 175.144 175.328 -0.190 0.000 1.204 122 H CA -0.126 55.841 56.048 -0.135 0.000 1.122 122 H CB -0.490 29.178 29.762 -0.157 0.000 1.453 122 H HN 0.177 nan 8.280 nan 0.000 0.514 123 Q N 0.004 119.772 119.800 -0.054 0.000 2.305 123 Q HA 0.537 4.878 4.340 0.002 0.000 0.271 123 Q C 0.349 176.332 176.000 -0.029 0.000 1.046 123 Q CA -0.632 55.094 55.803 -0.128 0.000 0.798 123 Q CB 1.790 30.381 28.738 -0.245 0.000 1.286 123 Q HN 0.509 nan 8.270 nan 0.000 0.435 124 G N 1.216 110.011 108.800 -0.008 0.000 2.535 124 G HA2 0.197 4.159 3.960 0.002 0.000 0.282 124 G HA3 0.197 4.159 3.960 0.002 0.000 0.282 124 G C -1.260 173.696 174.900 0.094 0.000 1.350 124 G CA -0.313 44.817 45.100 0.050 0.000 1.039 124 G HN 0.612 nan 8.290 nan 0.000 0.509 125 Y N 1.024 121.312 120.300 -0.020 0.000 2.309 125 Y HA 0.452 5.003 4.550 0.002 0.000 0.327 125 Y C -1.550 174.260 175.900 -0.149 0.000 1.172 125 Y CA -2.032 56.028 58.100 -0.067 0.000 1.280 125 Y CB 2.084 40.517 38.460 -0.044 0.000 1.234 125 Y HN 0.247 nan 8.280 nan 0.000 0.512 126 P HA 0.142 nan 4.420 nan 0.000 0.250 126 P C -0.654 176.155 177.300 -0.819 0.000 1.808 126 P CA 0.352 62.645 63.100 -1.346 0.000 1.117 126 P CB 0.064 30.744 31.700 -1.700 0.000 1.602 127 H N -0.087 118.828 119.070 -0.258 0.000 2.487 127 H HA 0.289 4.846 4.556 0.002 0.000 0.290 127 H C 1.486 176.874 175.328 0.100 0.000 1.081 127 H CA -0.155 55.878 56.048 -0.025 0.000 1.116 127 H CB 0.462 30.262 29.762 0.062 0.000 1.560 127 H HN 0.221 nan 8.280 nan 0.000 0.548 128 R N 1.155 121.710 120.500 0.092 0.000 2.073 128 R HA -0.065 4.277 4.340 0.002 0.000 0.229 128 R C 0.139 176.525 176.300 0.143 0.000 1.120 128 R CA 1.147 57.313 56.100 0.109 0.000 0.967 128 R CB 0.061 30.405 30.300 0.073 0.000 0.862 128 R HN 0.401 nan 8.270 nan 0.000 0.436 129 N N -2.320 116.427 118.700 0.077 0.000 2.416 129 N HA 0.032 4.773 4.740 0.002 0.000 0.276 129 N C -0.226 175.270 175.510 -0.024 0.000 1.261 129 N CA -0.710 52.364 53.050 0.042 0.000 0.790 129 N CB 0.392 38.891 38.487 0.019 0.000 1.554 129 N HN -0.227 nan 8.380 nan 0.000 0.481 130 F N 0.556 120.326 119.950 -0.299 0.000 2.216 130 F HA -0.026 4.503 4.527 0.002 0.000 0.300 130 F C 1.855 177.526 175.800 -0.215 0.000 1.085 130 F CA 1.528 59.298 58.000 -0.383 0.000 1.326 130 F CB -0.199 38.304 39.000 -0.828 0.000 1.027 130 F HN 0.626 nan 8.300 nan 0.000 0.497 131 Q N -0.381 119.280 119.800 -0.231 0.000 2.170 131 Q HA -0.232 4.109 4.340 0.002 0.000 0.203 131 Q C 2.141 177.992 176.000 -0.248 0.000 0.976 131 Q CA 1.671 57.328 55.803 -0.243 0.000 0.858 131 Q CB -0.309 28.369 28.738 -0.100 0.000 0.907 131 Q HN 0.572 nan 8.270 nan 0.000 0.433 132 E N 1.180 121.256 120.200 -0.206 0.000 2.047 132 E HA -0.201 4.151 4.350 0.002 0.000 0.191 132 E C 1.599 178.006 176.600 -0.323 0.000 0.987 132 E CA 0.936 57.216 56.400 -0.200 0.000 0.799 132 E CB 0.210 29.808 29.700 -0.170 0.000 0.752 132 E HN 0.331 nan 8.360 nan 0.000 0.449 133 E N 0.359 120.312 120.200 -0.412 0.000 2.077 133 E HA -0.194 4.157 4.350 0.002 0.000 0.193 133 E C 2.166 178.450 176.600 -0.527 0.000 0.989 133 E CA 1.343 57.432 56.400 -0.517 0.000 0.800 133 E CB -0.102 29.367 29.700 -0.386 0.000 0.746 133 E HN 0.362 nan 8.360 nan 0.000 0.452 134 I N 0.902 121.094 120.570 -0.630 0.000 2.163 134 I HA -0.266 3.906 4.170 0.002 0.000 0.243 134 I C 2.345 178.294 176.117 -0.280 0.000 1.085 134 I CA 1.123 62.128 61.300 -0.491 0.000 1.347 134 I CB -0.189 37.544 38.000 -0.444 0.000 1.044 134 I HN 0.042 nan 8.210 nan 0.000 0.408 135 E N 0.587 120.655 120.200 -0.220 0.000 2.153 135 E HA -0.219 4.133 4.350 0.002 0.000 0.194 135 E C 1.884 178.418 176.600 -0.111 0.000 0.988 135 E CA 1.157 57.480 56.400 -0.128 0.000 0.811 135 E CB -0.275 29.376 29.700 -0.082 0.000 0.746 135 E HN 0.463 nan 8.360 nan 0.000 0.466 136 F N -0.089 119.674 119.950 -0.311 0.000 2.163 136 F HA -0.056 4.472 4.527 0.002 0.000 0.297 136 F C 1.707 177.319 175.800 -0.313 0.000 1.094 136 F CA 1.039 58.853 58.000 -0.310 0.000 1.290 136 F CB 0.020 38.747 39.000 -0.455 0.000 1.017 136 F HN -0.020 nan 8.300 nan 0.000 0.483 137 L N 0.232 121.366 121.223 -0.149 0.000 2.141 137 L HA -0.202 4.140 4.340 0.002 0.000 0.209 137 L C 1.942 178.721 176.870 -0.152 0.000 1.094 137 L CA 0.867 55.554 54.840 -0.255 0.000 0.763 137 L CB -0.731 40.819 42.059 -0.849 0.000 0.908 137 L HN 0.120 nan 8.230 nan 0.000 0.437 138 N N 0.124 118.750 118.700 -0.124 0.000 2.381 138 N HA -0.109 4.632 4.740 0.002 0.000 0.182 138 N C 1.789 177.228 175.510 -0.118 0.000 1.025 138 N CA 1.213 54.243 53.050 -0.032 0.000 0.888 138 N CB -0.133 38.337 38.487 -0.029 0.000 0.965 138 N HN 0.306 nan 8.380 nan 0.000 0.438 139 A N 0.451 123.142 122.820 -0.215 0.000 1.929 139 A HA 0.008 4.330 4.320 0.002 0.000 0.216 139 A C 2.179 179.574 177.584 -0.315 0.000 1.176 139 A CA 0.744 52.626 52.037 -0.257 0.000 0.628 139 A CB -0.297 18.502 19.000 -0.335 0.000 0.816 139 A HN 0.200 nan 8.150 nan 0.000 0.444 140 I N -2.223 118.092 120.570 -0.426 0.000 2.296 140 I HA 0.042 4.214 4.170 0.002 0.000 0.242 140 I C 0.139 175.844 176.117 -0.685 0.000 1.087 140 I CA 0.427 61.342 61.300 -0.642 0.000 1.393 140 I CB -0.145 37.292 38.000 -0.938 0.000 1.093 140 I HN 0.165 nan 8.210 nan 0.000 0.421 141 F N 1.451 121.301 119.950 -0.166 0.000 2.450 141 F HA 0.336 4.864 4.527 0.002 0.000 0.332 141 F C -1.510 174.236 175.800 -0.091 0.000 1.093 141 F CA -1.978 55.945 58.000 -0.128 0.000 1.003 141 F CB 0.513 39.411 39.000 -0.171 0.000 1.151 141 F HN -0.180 nan 8.300 nan 0.000 0.474 142 P HA -0.002 nan 4.420 nan 0.000 0.245 142 P C -0.258 177.042 177.300 -0.000 0.000 1.199 142 P CA 0.707 63.828 63.100 0.035 0.000 0.807 142 P CB 0.361 32.079 31.700 0.030 0.000 1.002 143 N N 0.187 118.862 118.700 -0.041 0.000 2.458 143 N HA 0.145 4.886 4.740 0.002 0.000 0.274 143 N C 0.531 175.879 175.510 -0.270 0.000 1.242 143 N CA -0.319 52.636 53.050 -0.157 0.000 0.904 143 N CB 0.530 38.876 38.487 -0.236 0.000 1.206 143 N HN -0.109 nan 8.380 nan 0.000 0.510 144 G N 0.228 108.904 108.800 -0.206 0.000 2.483 144 G HA2 0.498 4.459 3.960 0.002 0.000 0.248 144 G HA3 0.498 4.459 3.960 0.002 0.000 0.248 144 G C -0.650 173.944 174.900 -0.510 0.000 1.248 144 G CA -0.418 44.404 45.100 -0.465 0.000 0.838 144 G HN 0.386 nan 8.290 nan 0.000 0.566 145 A N 0.885 123.263 122.820 -0.736 0.000 2.411 145 A HA 0.763 5.085 4.320 0.002 0.000 0.285 145 A C 0.066 177.307 177.584 -0.571 0.000 1.129 145 A CA -0.089 51.651 52.037 -0.495 0.000 0.736 145 A CB 1.091 19.987 19.000 -0.173 0.000 1.186 145 A HN 1.707 nan 8.150 nan 0.000 0.445 146 A N 2.270 124.805 122.820 -0.474 0.000 2.290 146 A HA 0.806 5.128 4.320 0.002 0.000 0.310 146 A C -0.983 176.419 177.584 -0.304 0.000 1.202 146 A CA -0.165 51.815 52.037 -0.094 0.000 0.837 146 A CB 0.217 19.305 19.000 0.147 0.000 1.139 146 A HN 0.783 nan 8.150 nan 0.000 0.509 147 Y N -0.257 120.158 120.300 0.192 0.000 2.605 147 Y HA 0.617 5.168 4.550 0.002 0.000 0.343 147 Y C -0.002 175.905 175.900 0.011 0.000 1.036 147 Y CA -0.889 57.273 58.100 0.103 0.000 1.065 147 Y CB 2.120 40.628 38.460 0.080 0.000 1.288 147 Y HN 0.756 nan 8.280 nan 0.000 0.481 148 C N 4.278 123.667 119.300 0.149 0.000 2.432 148 C HA 0.719 5.180 4.460 0.002 0.000 0.334 148 C C -1.317 173.601 174.990 -0.121 0.000 1.155 148 C CA -0.845 58.115 59.018 -0.098 0.000 1.335 148 C CB -0.707 27.011 27.740 -0.036 0.000 1.964 148 C HN 0.667 nan 8.230 nan 0.000 0.444 149 M N 4.763 124.197 119.600 -0.278 0.000 2.423 149 M HA 0.662 5.143 4.480 0.002 0.000 0.335 149 M C 0.810 176.658 176.300 -0.754 0.000 1.177 149 M CA 0.611 55.628 55.300 -0.472 0.000 1.038 149 M CB 0.554 32.762 32.600 -0.653 0.000 1.641 149 M HN 1.252 nan 8.290 nan 0.000 0.455 150 G N 2.913 111.413 108.800 -0.501 0.000 2.681 150 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 150 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 150 G C -0.777 174.097 174.900 -0.044 0.000 1.353 150 G CA -0.907 44.133 45.100 -0.100 0.000 0.872 150 G HN 0.729 nan 8.290 nan 0.000 0.557 151 R N 0.357 120.872 120.500 0.024 0.000 2.242 151 R HA 0.384 4.725 4.340 0.002 0.000 0.334 151 R C 2.003 178.300 176.300 -0.004 0.000 1.071 151 R CA -0.185 55.924 56.100 0.015 0.000 0.922 151 R CB 0.418 30.739 30.300 0.036 0.000 1.023 151 R HN 0.559 nan 8.270 nan 0.000 0.458 152 M N 2.054 121.652 119.600 -0.003 0.000 2.106 152 M HA -0.232 4.249 4.480 0.002 0.000 0.259 152 M C 1.463 177.789 176.300 0.043 0.000 1.068 152 M CA 1.718 57.028 55.300 0.016 0.000 1.100 152 M CB -0.336 32.289 32.600 0.042 0.000 1.351 152 M HN 0.566 nan 8.290 nan 0.000 0.404 153 N N -0.320 118.405 118.700 0.042 0.000 2.515 153 N HA -0.016 4.726 4.740 0.002 0.000 0.191 153 N C 0.447 175.988 175.510 0.051 0.000 1.182 153 N CA 0.590 53.670 53.050 0.049 0.000 0.879 153 N CB 0.142 38.654 38.487 0.042 0.000 0.984 153 N HN 0.279 nan 8.380 nan 0.000 0.453 154 S N -0.450 115.279 115.700 0.048 0.000 3.287 154 S HA 0.211 4.683 4.470 0.002 0.000 0.324 154 S C -1.752 172.884 174.600 0.060 0.000 1.205 154 S CA -0.706 57.529 58.200 0.058 0.000 1.020 154 S CB 0.007 63.239 63.200 0.054 0.000 1.398 154 S HN 0.003 nan 8.310 nan 0.000 0.679 155 D N 1.448 121.897 120.400 0.082 0.000 2.356 155 D HA 0.340 4.981 4.640 0.002 0.000 0.272 155 D C 0.136 176.507 176.300 0.119 0.000 1.337 155 D CA 0.558 54.626 54.000 0.113 0.000 0.970 155 D CB -0.499 40.383 40.800 0.136 0.000 1.092 155 D HN 0.718 nan 8.370 nan 0.000 0.516 156 C N 1.526 120.837 119.300 0.018 0.000 3.044 156 C HA 0.813 5.275 4.460 0.002 0.000 0.315 156 C C -1.116 173.751 174.990 -0.205 0.000 1.320 156 C CA -1.334 57.597 59.018 -0.145 0.000 1.582 156 C CB 0.537 28.076 27.740 -0.336 0.000 2.039 156 C HN 0.697 nan 8.230 nan 0.000 0.466 157 W N 0.846 121.762 121.300 -0.640 0.000 2.739 157 W HA 0.687 5.348 4.660 0.002 0.000 0.331 157 W C -1.869 174.220 176.519 -0.716 0.000 1.049 157 W CA -0.784 56.252 57.345 -0.514 0.000 1.234 157 W CB 1.134 30.478 29.460 -0.193 0.000 1.404 157 W HN 0.772 nan 8.180 nan 0.000 0.477 158 Y N 6.397 126.105 120.300 -0.988 0.000 2.342 158 Y HA 0.623 5.174 4.550 0.002 0.000 0.334 158 Y C -0.323 174.695 175.900 -1.469 0.000 1.067 158 Y CA -1.054 56.291 58.100 -1.260 0.000 1.128 158 Y CB 1.562 39.045 38.460 -1.629 0.000 1.200 158 Y HN 0.295 nan 8.280 nan 0.000 0.464 159 L N 4.415 125.172 121.223 -0.777 0.000 2.436 159 L HA 0.523 4.865 4.340 0.002 0.000 0.268 159 L C -2.164 174.804 176.870 0.164 0.000 0.974 159 L CA -0.988 53.559 54.840 -0.489 0.000 0.826 159 L CB 1.513 43.223 42.059 -0.582 0.000 1.291 159 L HN 0.612 nan 8.230 nan 0.000 0.406 160 Y N 3.622 124.021 120.300 0.165 0.000 2.361 160 Y HA 0.718 5.269 4.550 0.003 0.000 0.337 160 Y C -0.473 175.536 175.900 0.182 0.000 0.965 160 Y CA -0.052 58.219 58.100 0.286 0.000 1.091 160 Y CB 1.830 40.547 38.460 0.429 0.000 1.182 160 Y HN 0.800 nan 8.280 nan 0.000 0.450 161 T N 5.414 119.814 114.554 -0.257 0.000 2.778 161 T HA 0.594 4.945 4.350 0.002 0.000 0.293 161 T C -1.768 172.641 174.700 -0.486 0.000 1.144 161 T CA -0.757 61.186 62.100 -0.263 0.000 1.010 161 T CB 0.906 69.568 68.868 -0.343 0.000 1.325 161 T HN 0.562 nan 8.240 nan 0.000 0.515 162 L N 2.859 123.784 121.223 -0.498 0.000 2.280 162 L HA 0.457 4.799 4.340 0.002 0.000 0.287 162 L C -0.579 175.905 176.870 -0.644 0.000 1.023 162 L CA -0.870 53.551 54.840 -0.698 0.000 0.819 162 L CB 1.291 42.737 42.059 -1.023 0.000 1.212 162 L HN 0.704 nan 8.230 nan 0.000 0.420 163 D N 3.028 123.159 120.400 -0.449 0.000 2.336 163 D HA 0.258 4.899 4.640 0.002 0.000 0.249 163 D C -0.953 175.192 176.300 -0.259 0.000 1.213 163 D CA -0.098 53.774 54.000 -0.212 0.000 0.870 163 D CB 0.460 41.221 40.800 -0.064 0.000 1.076 163 D HN 0.084 nan 8.370 nan 0.000 0.483 164 F N 4.828 124.797 119.950 0.032 0.000 2.371 164 F HA 0.324 4.852 4.527 0.002 0.000 0.363 164 F C -1.522 174.303 175.800 0.042 0.000 1.122 164 F CA -2.525 55.494 58.000 0.031 0.000 1.129 164 F CB 1.921 40.941 39.000 0.035 0.000 1.173 164 F HN 0.391 nan 8.300 nan 0.000 0.489 165 P HA 0.030 nan 4.420 nan 0.000 0.255 165 P C -0.500 176.880 177.300 0.134 0.000 1.301 165 P CA 0.167 63.353 63.100 0.144 0.000 0.817 165 P CB -0.042 31.720 31.700 0.103 0.000 1.259 173 P HA 0.227 nan 4.420 nan 0.000 0.267 173 P C -1.171 176.165 177.300 0.061 0.000 1.209 173 P CA 0.504 63.622 63.100 0.029 0.000 0.763 173 P CB 0.664 32.382 31.700 0.031 0.000 0.816 174 D N 1.486 121.934 120.400 0.079 0.000 2.717 174 D HA 0.365 5.007 4.640 0.002 0.000 0.223 174 D C -1.647 174.777 176.300 0.206 0.000 1.240 174 D CA -0.468 53.621 54.000 0.149 0.000 0.801 174 D CB 1.176 42.106 40.800 0.217 0.000 1.556 174 D HN 0.201 nan 8.370 nan 0.000 0.462 175 Q N 1.097 121.009 119.800 0.187 0.000 2.435 175 Q HA 0.674 5.015 4.340 0.002 0.000 0.282 175 Q C -1.556 174.502 176.000 0.096 0.000 1.020 175 Q CA -0.766 55.150 55.803 0.189 0.000 0.820 175 Q CB 1.603 30.457 28.738 0.193 0.000 1.436 175 Q HN 0.373 nan 8.270 nan 0.000 0.395 176 T N 1.624 116.213 114.554 0.059 0.000 3.237 176 T HA 0.472 4.823 4.350 0.002 0.000 0.319 176 T C -1.292 173.366 174.700 -0.069 0.000 1.037 176 T CA -0.547 61.532 62.100 -0.035 0.000 1.048 176 T CB 1.181 69.992 68.868 -0.096 0.000 1.081 176 T HN 0.558 nan 8.240 nan 0.000 0.455 177 L N 2.558 123.680 121.223 -0.167 0.000 2.322 177 L HA 0.731 5.073 4.340 0.002 0.000 0.281 177 L C -0.603 176.232 176.870 -0.058 0.000 1.014 177 L CA -0.135 54.578 54.840 -0.211 0.000 0.815 177 L CB 1.359 43.188 42.059 -0.382 0.000 1.247 177 L HN 0.624 nan 8.230 nan 0.000 0.421 178 E N 5.365 125.546 120.200 -0.032 0.000 2.248 178 E HA 0.533 4.885 4.350 0.002 0.000 0.267 178 E C -1.375 175.251 176.600 0.044 0.000 0.877 178 E CA -0.553 55.874 56.400 0.044 0.000 0.759 178 E CB 2.486 32.216 29.700 0.049 0.000 1.182 178 E HN 0.546 nan 8.360 nan 0.000 0.418 179 I N 4.266 124.903 120.570 0.112 0.000 2.439 179 I HA 0.282 4.454 4.170 0.002 0.000 0.285 179 I C -0.836 175.290 176.117 0.015 0.000 1.021 179 I CA -0.570 60.750 61.300 0.033 0.000 1.091 179 I CB 1.167 39.113 38.000 -0.090 0.000 1.242 179 I HN 0.291 nan 8.210 nan 0.000 0.439 180 L N 6.892 128.144 121.223 0.048 0.000 2.295 180 L HA 0.561 4.903 4.340 0.002 0.000 0.281 180 L C -0.367 176.485 176.870 -0.029 0.000 1.018 180 L CA -0.351 54.478 54.840 -0.019 0.000 0.841 180 L CB 1.065 43.239 42.059 0.192 0.000 1.218 180 L HN 0.551 nan 8.230 nan 0.000 0.424 181 M N 1.784 121.230 119.600 -0.257 0.000 2.409 181 M HA 0.548 5.029 4.480 0.002 0.000 0.329 181 M C -0.167 176.075 176.300 -0.096 0.000 1.180 181 M CA 0.015 55.248 55.300 -0.112 0.000 1.053 181 M CB 2.090 34.571 32.600 -0.198 0.000 1.586 181 M HN 0.464 nan 8.290 nan 0.000 0.461 182 S N 0.123 115.885 115.700 0.103 0.000 2.579 182 S HA 0.348 4.820 4.470 0.002 0.000 0.272 182 S C -1.067 173.636 174.600 0.171 0.000 1.141 182 S CA -1.029 57.270 58.200 0.165 0.000 0.843 182 S CB 1.747 65.086 63.200 0.232 0.000 1.122 182 S HN 0.785 nan 8.310 nan 0.000 0.468 183 E N 0.524 120.821 120.200 0.163 0.000 2.252 183 E HA -0.213 4.138 4.350 0.002 0.000 0.218 183 E C -0.743 175.939 176.600 0.136 0.000 1.253 183 E CA 0.134 56.619 56.400 0.141 0.000 0.705 183 E CB -1.672 28.112 29.700 0.140 0.000 1.172 183 E HN 0.322 nan 8.360 nan 0.000 0.369 184 L N 0.094 121.393 121.223 0.127 0.000 2.479 184 L HA 0.189 4.530 4.340 0.002 0.000 0.248 184 L C 0.918 177.863 176.870 0.124 0.000 1.205 184 L CA 0.045 54.966 54.840 0.134 0.000 0.817 184 L CB 0.256 42.394 42.059 0.132 0.000 1.162 184 L HN 0.065 nan 8.230 nan 0.000 0.486 185 D N -0.055 120.424 120.400 0.131 0.000 2.401 185 D HA 0.057 4.699 4.640 0.002 0.000 0.254 185 D C -1.720 174.642 176.300 0.104 0.000 1.192 185 D CA -0.893 53.169 54.000 0.104 0.000 0.885 185 D CB 1.026 41.883 40.800 0.096 0.000 1.147 185 D HN 0.217 nan 8.370 nan 0.000 0.478 186 P HA -0.243 nan 4.420 nan 0.000 0.216 186 P C 0.835 178.167 177.300 0.053 0.000 1.157 186 P CA 1.785 64.920 63.100 0.057 0.000 0.880 186 P CB 0.102 31.817 31.700 0.025 0.000 0.791 187 A N -0.885 121.957 122.820 0.035 0.000 1.902 187 A HA -0.156 4.166 4.320 0.002 0.000 0.217 187 A C 2.340 179.943 177.584 0.032 0.000 1.181 187 A CA 1.823 53.867 52.037 0.013 0.000 0.623 187 A CB -1.685 17.313 19.000 -0.003 0.000 0.818 187 A HN 0.030 nan 8.150 nan 0.000 0.443 188 V N 0.115 120.077 119.914 0.080 0.000 2.332 188 V HA -0.298 3.824 4.120 0.002 0.000 0.248 188 V C 2.665 178.920 176.094 0.268 0.000 1.055 188 V CA 2.029 64.416 62.300 0.145 0.000 1.038 188 V CB -0.688 31.266 31.823 0.219 0.000 0.651 188 V HN 0.511 nan 8.190 nan 0.000 0.450 189 M N -0.367 119.408 119.600 0.292 0.000 2.229 189 M HA -0.138 4.344 4.480 0.002 0.000 0.264 189 M C 2.010 178.557 176.300 0.411 0.000 1.063 189 M CA 1.665 57.214 55.300 0.415 0.000 1.114 189 M CB -1.361 31.424 32.600 0.308 0.000 1.387 189 M HN 0.440 nan 8.290 nan 0.000 0.420 190 D N 0.270 120.784 120.400 0.190 0.000 2.265 190 D HA -0.180 4.462 4.640 0.002 0.000 0.208 190 D C 1.966 178.303 176.300 0.060 0.000 0.977 190 D CA 1.046 55.088 54.000 0.070 0.000 0.871 190 D CB 0.215 40.981 40.800 -0.056 0.000 0.925 190 D HN 0.454 nan 8.370 nan 0.000 0.485 191 Q N -0.960 118.775 119.800 -0.107 0.000 2.167 191 Q HA -0.088 4.254 4.340 0.002 0.000 0.202 191 Q C 0.370 176.081 176.000 -0.482 0.000 0.970 191 Q CA 0.672 56.221 55.803 -0.422 0.000 0.855 191 Q CB 0.010 28.227 28.738 -0.869 0.000 0.911 191 Q HN 0.423 nan 8.270 nan 0.000 0.438 192 F N 0.016 120.045 119.950 0.132 0.000 2.899 192 F HA 0.285 4.813 4.527 0.002 0.000 0.308 192 F C -0.609 175.231 175.800 0.068 0.000 1.221 192 F CA -0.499 57.552 58.000 0.085 0.000 1.265 192 F CB 0.096 39.111 39.000 0.025 0.000 1.253 192 F HN -0.105 nan 8.300 nan 0.000 0.534 193 Y N -0.157 120.216 120.300 0.121 0.000 2.512 193 Y HA 0.368 4.919 4.550 0.003 0.000 0.348 193 Y C 0.140 176.083 175.900 0.072 0.000 0.990 193 Y CA -1.701 56.458 58.100 0.099 0.000 1.033 193 Y CB 1.844 40.339 38.460 0.058 0.000 1.259 193 Y HN 0.075 nan 8.280 nan 0.000 0.461 194 M N 4.240 123.963 119.600 0.206 0.000 3.282 194 M HA 0.087 4.569 4.480 0.002 0.000 0.242 194 M C -0.558 175.815 176.300 0.122 0.000 1.568 194 M CA 0.580 55.963 55.300 0.138 0.000 1.668 194 M CB -0.716 31.948 32.600 0.106 0.000 1.236 194 M HN 0.485 nan 8.290 nan 0.000 0.527 195 K N 0.792 121.253 120.400 0.101 0.000 2.155 195 K HA 0.108 4.430 4.320 0.002 0.000 0.237 195 K C 0.017 176.643 176.600 0.043 0.000 1.040 195 K CA -0.780 55.544 56.287 0.061 0.000 0.912 195 K CB 0.375 32.896 32.500 0.035 0.000 1.137 195 K HN 0.362 nan 8.250 nan 0.000 0.498 196 D N 0.787 121.202 120.400 0.027 0.000 2.376 196 D HA -0.011 4.630 4.640 0.002 0.000 0.278 196 D C 0.649 176.960 176.300 0.019 0.000 1.384 196 D CA 1.153 55.165 54.000 0.021 0.000 1.033 196 D CB -0.221 40.586 40.800 0.012 0.000 1.102 196 D HN 0.756 nan 8.370 nan 0.000 0.530 197 G N 2.651 111.466 108.800 0.024 0.000 2.179 197 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 197 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 197 G C 0.617 175.532 174.900 0.026 0.000 0.977 197 G CA 0.341 45.455 45.100 0.023 0.000 0.641 197 G HN 0.740 nan 8.290 nan 0.000 0.533 198 V N 0.293 120.225 119.914 0.030 0.000 2.655 198 V HA 0.683 4.804 4.120 0.002 0.000 0.300 198 V C 0.716 176.840 176.094 0.051 0.000 1.044 198 V CA 0.445 62.766 62.300 0.034 0.000 1.095 198 V CB 0.942 32.784 31.823 0.032 0.000 0.952 198 V HN 1.246 nan 8.190 nan 0.000 0.485 199 T N 1.446 116.032 114.554 0.054 0.000 2.952 199 T HA 0.743 5.095 4.350 0.002 0.000 0.286 199 T C 1.109 175.873 174.700 0.107 0.000 1.024 199 T CA -0.223 61.917 62.100 0.067 0.000 1.029 199 T CB 1.781 70.680 68.868 0.050 0.000 1.094 199 T HN 1.309 nan 8.240 nan 0.000 0.515 200 A N 1.222 124.118 122.820 0.125 0.000 1.933 200 A HA -0.039 4.282 4.320 0.002 0.000 0.218 200 A C 2.221 179.938 177.584 0.221 0.000 1.175 200 A CA 1.409 53.574 52.037 0.214 0.000 0.628 200 A CB -0.826 18.238 19.000 0.107 0.000 0.814 200 A HN 0.919 nan 8.150 nan 0.000 0.444 201 K N -0.558 119.916 120.400 0.124 0.000 2.283 201 K HA -0.103 4.218 4.320 0.002 0.000 0.202 201 K C 1.188 177.842 176.600 0.091 0.000 1.048 201 K CA 1.140 57.488 56.287 0.102 0.000 0.948 201 K CB -0.126 32.410 32.500 0.060 0.000 0.742 201 K HN 0.404 nan 8.250 nan 0.000 0.458 202 D N 0.369 120.815 120.400 0.078 0.000 2.084 202 D HA -0.114 4.527 4.640 0.002 0.000 0.199 202 D C 1.969 178.286 176.300 0.029 0.000 0.981 202 D CA 1.012 55.038 54.000 0.043 0.000 0.841 202 D CB -0.301 40.516 40.800 0.029 0.000 0.997 202 D HN -0.146 nan 8.370 nan 0.000 0.454 203 V N 0.986 120.917 119.914 0.029 0.000 2.287 203 V HA -0.273 3.849 4.120 0.002 0.000 0.248 203 V C 2.461 178.548 176.094 -0.012 0.000 1.053 203 V CA 2.091 64.352 62.300 -0.065 0.000 1.027 203 V CB -1.119 30.623 31.823 -0.135 0.000 0.646 203 V HN 0.219 nan 8.190 nan 0.000 0.447 204 T N -0.397 114.240 114.554 0.137 0.000 2.653 204 T HA -0.314 4.038 4.350 0.002 0.000 0.268 204 T C 2.044 176.811 174.700 0.111 0.000 1.035 204 T CA 2.251 64.467 62.100 0.193 0.000 1.154 204 T CB -0.289 68.735 68.868 0.260 0.000 0.862 204 T HN 0.452 nan 8.240 nan 0.000 0.441 205 R N 0.946 121.491 120.500 0.074 0.000 2.057 205 R HA -0.073 4.268 4.340 0.002 0.000 0.229 205 R C 2.532 178.837 176.300 0.008 0.000 1.136 205 R CA 1.596 57.724 56.100 0.046 0.000 0.952 205 R CB -0.067 30.256 30.300 0.038 0.000 0.848 205 R HN 0.637 nan 8.270 nan 0.000 0.430 206 E N -0.323 119.865 120.200 -0.019 0.000 2.347 206 E HA -0.037 4.315 4.350 0.002 0.000 0.196 206 E C 1.618 178.170 176.600 -0.080 0.000 1.008 206 E CA 0.912 57.281 56.400 -0.051 0.000 0.852 206 E CB 0.120 29.781 29.700 -0.065 0.000 0.783 206 E HN 0.167 nan 8.360 nan 0.000 0.505 207 S N 0.392 116.042 115.700 -0.084 0.000 2.355 207 S HA 0.030 4.501 4.470 0.002 0.000 0.222 207 S C 1.702 176.246 174.600 -0.093 0.000 1.031 207 S CA 1.300 59.441 58.200 -0.098 0.000 0.993 207 S CB -0.069 63.127 63.200 -0.007 0.000 0.859 207 S HN 0.682 nan 8.310 nan 0.000 0.453 208 G N 0.038 108.808 108.800 -0.051 0.000 2.205 208 G HA2 -0.174 3.787 3.960 0.002 0.000 0.180 208 G HA3 -0.174 3.787 3.960 0.002 0.000 0.180 208 G C 0.785 175.674 174.900 -0.017 0.000 1.004 208 G CA 0.151 45.216 45.100 -0.059 0.000 0.670 208 G HN 0.435 nan 8.290 nan 0.000 0.496 209 I N 0.087 120.684 120.570 0.045 0.000 2.179 209 I HA -0.155 4.016 4.170 0.002 0.000 0.242 209 I C 2.900 179.213 176.117 0.328 0.000 1.088 209 I CA 1.475 62.895 61.300 0.200 0.000 1.357 209 I CB -0.329 37.837 38.000 0.276 0.000 1.051 209 I HN 0.109 nan 8.210 nan 0.000 0.409 210 R N 1.043 121.689 120.500 0.244 0.000 2.133 210 R HA -0.207 4.134 4.340 0.002 0.000 0.247 210 R C 1.402 177.848 176.300 0.243 0.000 1.151 210 R CA 1.674 57.930 56.100 0.260 0.000 0.971 210 R CB -0.725 29.666 30.300 0.151 0.000 0.866 210 R HN 0.410 nan 8.270 nan 0.000 0.447 211 D N 0.064 120.543 120.400 0.131 0.000 2.355 211 D HA -0.012 4.630 4.640 0.002 0.000 0.218 211 D C 1.862 178.151 176.300 -0.020 0.000 1.004 211 D CA 0.144 54.171 54.000 0.045 0.000 0.880 211 D CB 0.123 40.920 40.800 -0.005 0.000 0.911 211 D HN 0.233 nan 8.370 nan 0.000 0.528 212 L N -0.117 121.105 121.223 -0.002 0.000 2.017 212 L HA -0.022 4.319 4.340 0.002 0.000 0.208 212 L C 1.044 177.688 176.870 -0.377 0.000 1.073 212 L CA 1.014 55.748 54.840 -0.175 0.000 0.745 212 L CB 0.047 42.055 42.059 -0.085 0.000 0.894 212 L HN -0.077 nan 8.230 nan 0.000 0.432 213 I N -0.072 120.166 120.570 -0.554 0.000 2.563 213 I HA 0.256 4.427 4.170 0.002 0.000 0.276 213 I C -2.368 173.675 176.117 -0.123 0.000 1.074 213 I CA -1.819 59.133 61.300 -0.581 0.000 1.124 213 I CB 1.641 38.825 38.000 -1.360 0.000 1.225 213 I HN -0.211 nan 8.210 nan 0.000 0.482 214 P HA 0.069 nan 4.420 nan 0.000 0.266 214 P C 0.816 178.152 177.300 0.060 0.000 1.195 214 P CA 0.671 63.786 63.100 0.026 0.000 0.768 214 P CB 0.593 32.284 31.700 -0.015 0.000 0.838 215 G N 1.065 109.919 108.800 0.091 0.000 2.176 215 G HA2 -0.200 3.761 3.960 0.002 0.000 0.252 215 G HA3 -0.200 3.761 3.960 0.002 0.000 0.252 215 G C 0.060 175.046 174.900 0.144 0.000 1.024 215 G CA -0.116 45.040 45.100 0.093 0.000 0.755 215 G HN 0.541 nan 8.290 nan 0.000 0.507 216 S N -0.975 114.859 115.700 0.223 0.000 2.509 216 S HA 0.631 5.103 4.470 0.002 0.000 0.297 216 S C 0.504 175.216 174.600 0.187 0.000 1.118 216 S CA -0.653 57.722 58.200 0.292 0.000 1.074 216 S CB 2.419 66.000 63.200 0.635 0.000 1.038 216 S HN 0.618 nan 8.310 nan 0.000 0.498 217 V N 4.067 124.060 119.914 0.132 0.000 2.521 217 V HA 0.254 4.376 4.120 0.002 0.000 0.286 217 V C -0.088 176.008 176.094 0.002 0.000 1.034 217 V CA 0.244 62.582 62.300 0.063 0.000 1.045 217 V CB -0.040 31.816 31.823 0.055 0.000 0.974 217 V HN 0.692 nan 8.190 nan 0.000 0.480 218 I N 4.094 124.650 120.570 -0.023 0.000 2.466 218 I HA 0.374 4.545 4.170 0.002 0.000 0.289 218 I C -0.837 175.229 176.117 -0.086 0.000 1.026 218 I CA -0.420 60.821 61.300 -0.100 0.000 1.078 218 I CB 2.107 40.059 38.000 -0.081 0.000 1.249 218 I HN 0.524 nan 8.210 nan 0.000 0.429 219 D N 6.412 126.734 120.400 -0.131 0.000 2.462 219 D HA 0.527 5.168 4.640 0.002 0.000 0.249 219 D C -0.512 175.690 176.300 -0.164 0.000 1.117 219 D CA -0.142 53.787 54.000 -0.118 0.000 0.900 219 D CB 1.234 41.962 40.800 -0.121 0.000 1.039 219 D HN 0.566 nan 8.370 nan 0.000 0.516 220 A N 2.607 125.342 122.820 -0.142 0.000 2.295 220 A HA 0.798 5.119 4.320 0.002 0.000 0.318 220 A C -0.020 177.432 177.584 -0.220 0.000 1.134 220 A CA -0.342 51.554 52.037 -0.235 0.000 0.827 220 A CB 1.119 20.057 19.000 -0.103 0.000 1.136 220 A HN 0.436 nan 8.150 nan 0.000 0.493 221 T N 1.908 116.248 114.554 -0.357 0.000 2.923 221 T HA 0.568 4.920 4.350 0.002 0.000 0.311 221 T C -0.512 174.078 174.700 -0.183 0.000 1.183 221 T CA -0.424 61.556 62.100 -0.199 0.000 1.020 221 T CB 1.241 70.019 68.868 -0.150 0.000 1.165 221 T HN 0.629 nan 8.240 nan 0.000 0.482 222 M N 1.427 121.020 119.600 -0.012 0.000 2.777 222 M HA 0.854 5.336 4.480 0.002 0.000 0.307 222 M C -0.432 175.904 176.300 0.059 0.000 1.228 222 M CA -1.004 54.353 55.300 0.095 0.000 0.871 222 M CB 2.156 34.859 32.600 0.173 0.000 1.721 222 M HN 0.777 nan 8.290 nan 0.000 0.487 223 A N 1.381 124.246 122.820 0.075 0.000 2.485 223 A HA 0.796 5.117 4.320 0.002 0.000 0.292 223 A C -1.526 176.082 177.584 0.040 0.000 1.147 223 A CA -0.666 51.397 52.037 0.043 0.000 0.750 223 A CB 1.748 20.767 19.000 0.031 0.000 1.331 223 A HN 0.820 nan 8.150 nan 0.000 0.419 224 N N -0.048 118.672 118.700 0.033 0.000 2.296 224 N HA 0.599 5.340 4.740 0.002 0.000 0.294 224 N C -1.314 174.218 175.510 0.038 0.000 1.033 224 N CA -1.332 51.742 53.050 0.041 0.000 0.839 224 N CB 1.725 40.239 38.487 0.046 0.000 1.395 224 N HN 0.387 nan 8.380 nan 0.000 0.479 225 P HA 0.059 nan 4.420 nan 0.000 0.218 225 P C -0.141 177.173 177.300 0.022 0.000 1.149 225 P CA 0.504 63.648 63.100 0.074 0.000 0.817 225 P CB -0.014 31.759 31.700 0.122 0.000 0.785 226 C N -3.265 115.972 119.300 -0.104 0.000 3.323 226 C HA 0.921 5.383 4.460 0.002 0.000 0.324 226 C C -0.144 174.761 174.990 -0.141 0.000 1.428 226 C CA -0.116 58.721 59.018 -0.301 0.000 1.368 226 C CB 1.407 28.478 27.740 -1.115 0.000 1.731 226 C HN 0.622 nan 8.230 nan 0.000 0.455 227 G N -0.360 108.392 108.800 -0.080 0.000 2.402 227 G HA2 0.464 4.426 3.960 0.002 0.000 0.666 227 G HA3 0.464 4.426 3.960 0.002 0.000 0.666 227 G C -1.707 173.306 174.900 0.189 0.000 1.402 227 G CA -0.080 45.047 45.100 0.045 0.000 0.920 227 G HN 2.395 nan 8.290 nan 0.000 0.651 228 Y N 0.321 120.634 120.300 0.021 0.000 2.521 228 Y HA 0.710 5.262 4.550 0.004 0.000 0.332 228 Y C -0.548 175.361 175.900 0.015 0.000 1.121 228 Y CA -0.302 57.826 58.100 0.047 0.000 1.037 228 Y CB 1.909 40.442 38.460 0.121 0.000 1.330 228 Y HN 1.062 nan 8.280 nan 0.000 0.452 229 S N 5.145 120.533 115.700 -0.520 0.000 2.588 229 S HA 0.864 5.336 4.470 0.002 0.000 0.275 229 S C -1.342 172.821 174.600 -0.730 0.000 1.130 229 S CA -0.686 57.266 58.200 -0.413 0.000 0.855 229 S CB 2.001 65.189 63.200 -0.020 0.000 1.116 229 S HN 0.819 nan 8.310 nan 0.000 0.472 230 M N 0.529 119.820 119.600 -0.515 0.000 2.732 230 M HA 0.707 5.189 4.480 0.002 0.000 0.272 230 M C -2.330 173.764 176.300 -0.343 0.000 1.203 230 M CA -0.523 54.532 55.300 -0.407 0.000 0.841 230 M CB 1.316 33.734 32.600 -0.303 0.000 1.685 230 M HN 0.292 nan 8.290 nan 0.000 0.492 231 N N 0.141 118.651 118.700 -0.316 0.000 2.310 231 N HA 0.823 5.564 4.740 0.002 0.000 0.292 231 N C -1.491 173.784 175.510 -0.392 0.000 1.049 231 N CA -0.248 52.654 53.050 -0.246 0.000 0.849 231 N CB 2.495 40.882 38.487 -0.166 0.000 1.532 231 N HN 1.097 nan 8.380 nan 0.000 0.479 232 G N 0.647 109.074 108.800 -0.623 0.000 2.495 232 G HA2 0.790 4.751 3.960 0.002 0.000 0.318 232 G HA3 0.790 4.751 3.960 0.002 0.000 0.318 232 G C -0.813 174.012 174.900 -0.124 0.000 1.257 232 G CA -0.403 44.252 45.100 -0.742 0.000 0.962 232 G HN 0.351 nan 8.290 nan 0.000 0.483 233 M N 1.048 120.718 119.600 0.117 0.000 2.484 233 M HA 0.443 4.924 4.480 0.002 0.000 0.289 233 M C -0.555 175.881 176.300 0.226 0.000 1.206 233 M CA -0.781 54.662 55.300 0.237 0.000 0.892 233 M CB 3.247 35.966 32.600 0.197 0.000 1.712 233 M HN 0.306 nan 8.290 nan 0.000 0.462 234 K N 0.040 120.568 120.400 0.212 0.000 2.306 234 K HA 0.566 4.887 4.320 0.002 0.000 0.236 234 K C 0.420 177.090 176.600 0.117 0.000 1.013 234 K CA -0.733 55.647 56.287 0.156 0.000 0.857 234 K CB 1.762 34.343 32.500 0.136 0.000 1.214 234 K HN 0.619 nan 8.250 nan 0.000 0.449 235 S N 1.557 117.311 115.700 0.090 0.000 2.359 235 S HA -0.180 4.292 4.470 0.002 0.000 0.224 235 S C 1.167 175.811 174.600 0.072 0.000 1.035 235 S CA 2.127 60.371 58.200 0.073 0.000 1.018 235 S CB -0.375 62.859 63.200 0.057 0.000 0.876 235 S HN 0.781 nan 8.310 nan 0.000 0.448 236 D N 0.513 120.954 120.400 0.068 0.000 2.371 236 D HA 0.158 4.800 4.640 0.002 0.000 0.234 236 D C 1.154 177.499 176.300 0.077 0.000 1.049 236 D CA 0.786 54.824 54.000 0.062 0.000 0.907 236 D CB -0.855 39.972 40.800 0.046 0.000 0.891 236 D HN 0.474 nan 8.370 nan 0.000 0.531 237 G N -0.915 107.944 108.800 0.099 0.000 2.157 237 G HA2 -0.254 3.708 3.960 0.002 0.000 0.239 237 G HA3 -0.254 3.708 3.960 0.002 0.000 0.239 237 G C 0.353 175.341 174.900 0.148 0.000 0.982 237 G CA 0.219 45.391 45.100 0.120 0.000 0.650 237 G HN 0.465 nan 8.290 nan 0.000 0.527 238 T N 0.865 115.497 114.554 0.130 0.000 2.907 238 T HA 0.552 4.903 4.350 0.002 0.000 0.298 238 T C -0.074 174.750 174.700 0.206 0.000 1.017 238 T CA 0.849 63.014 62.100 0.109 0.000 1.118 238 T CB 0.786 69.686 68.868 0.054 0.000 0.948 238 T HN 0.857 nan 8.240 nan 0.000 0.531 239 Y N 0.344 120.689 120.300 0.075 0.000 2.605 239 Y HA 0.822 5.374 4.550 0.003 0.000 0.343 239 Y C -1.818 174.190 175.900 0.180 0.000 1.036 239 Y CA -1.843 56.304 58.100 0.078 0.000 1.065 239 Y CB 1.619 39.889 38.460 -0.316 0.000 1.288 239 Y HN 0.754 nan 8.280 nan 0.000 0.481 240 W N 1.386 122.593 121.300 -0.154 0.000 4.000 240 W HA 0.503 5.165 4.660 0.004 0.000 0.302 240 W C -2.368 174.087 176.519 -0.106 0.000 1.206 240 W CA -1.066 56.077 57.345 -0.337 0.000 1.286 240 W CB 0.774 30.006 29.460 -0.379 0.000 1.234 240 W HN 0.899 nan 8.180 nan 0.000 0.477 241 T N 3.662 118.195 114.554 -0.035 0.000 2.918 241 T HA 0.847 5.198 4.350 0.002 0.000 0.286 241 T C -0.877 173.685 174.700 -0.231 0.000 1.026 241 T CA -0.369 61.678 62.100 -0.088 0.000 1.031 241 T CB 1.315 70.275 68.868 0.154 0.000 1.046 241 T HN 0.406 nan 8.240 nan 0.000 0.479 242 I N 3.449 123.811 120.570 -0.347 0.000 2.619 242 I HA 0.423 4.594 4.170 0.002 0.000 0.292 242 I C -1.001 174.787 176.117 -0.550 0.000 1.100 242 I CA -0.923 60.236 61.300 -0.236 0.000 1.043 242 I CB 2.171 40.234 38.000 0.106 0.000 1.239 242 I HN 0.618 nan 8.210 nan 0.000 0.420 243 H N 6.642 125.721 119.070 0.015 0.000 2.924 243 H HA 0.526 5.083 4.556 0.002 0.000 0.333 243 H C -1.045 174.259 175.328 -0.040 0.000 0.979 243 H CA -0.425 55.633 56.048 0.017 0.000 1.326 243 H CB 2.309 32.105 29.762 0.057 0.000 1.600 243 H HN 0.359 nan 8.280 nan 0.000 0.520 244 I N 2.745 123.340 120.570 0.042 0.000 2.339 244 I HA 0.171 4.343 4.170 0.002 0.000 0.290 244 I C 0.123 176.250 176.117 0.017 0.000 0.994 244 I CA -0.340 60.890 61.300 -0.118 0.000 1.191 244 I CB 1.661 39.368 38.000 -0.488 0.000 1.343 244 I HN 0.361 nan 8.210 nan 0.000 0.458 245 T N 7.730 122.329 114.554 0.075 0.000 3.053 245 T HA 0.254 4.605 4.350 0.002 0.000 0.363 245 T C -1.938 172.818 174.700 0.092 0.000 1.239 245 T CA -1.143 61.041 62.100 0.139 0.000 1.071 245 T CB 1.230 70.267 68.868 0.282 0.000 1.089 245 T HN 0.357 nan 8.240 nan 0.000 0.527 246 P HA 0.014 nan 4.420 nan 0.000 0.222 246 P C 0.170 177.501 177.300 0.052 0.000 1.153 246 P CA 0.364 63.511 63.100 0.077 0.000 0.798 246 P CB 0.082 31.818 31.700 0.060 0.000 0.796 247 E N 0.858 120.986 120.200 -0.119 0.000 3.072 247 E HA -0.122 4.230 4.350 0.002 0.000 0.241 247 E C -1.510 174.888 176.600 -0.336 0.000 0.962 247 E CA -0.119 56.070 56.400 -0.351 0.000 0.955 247 E CB -0.554 28.496 29.700 -1.085 0.000 0.899 247 E HN 0.252 nan 8.360 nan 0.000 0.547 248 P HA -0.227 nan 4.420 nan 0.000 0.216 248 P C 0.489 177.734 177.300 -0.092 0.000 1.154 248 P CA 1.268 64.330 63.100 -0.065 0.000 0.865 248 P CB 0.266 31.952 31.700 -0.023 0.000 0.789 249 E N -1.418 118.666 120.200 -0.192 0.000 2.265 249 E HA -0.114 4.237 4.350 0.002 0.000 0.196 249 E C 0.514 177.193 176.600 0.132 0.000 0.996 249 E CA 0.982 57.362 56.400 -0.033 0.000 0.832 249 E CB -0.658 29.070 29.700 0.045 0.000 0.756 249 E HN 0.516 nan 8.360 nan 0.000 0.491 250 F N -2.561 117.447 119.950 0.097 0.000 2.599 250 F HA 0.469 4.998 4.527 0.002 0.000 0.367 250 F C -0.535 175.349 175.800 0.140 0.000 1.517 250 F CA -1.096 56.967 58.000 0.104 0.000 1.090 250 F CB -0.242 38.801 39.000 0.072 0.000 1.758 250 F HN -0.374 nan 8.300 nan 0.000 0.550 251 S N 1.678 117.475 115.700 0.160 0.000 2.558 251 S HA 0.203 4.675 4.470 0.002 0.000 0.293 251 S C -1.054 173.713 174.600 0.277 0.000 1.292 251 S CA 0.418 58.716 58.200 0.162 0.000 1.063 251 S CB 0.415 63.688 63.200 0.120 0.000 0.831 251 S HN 0.592 nan 8.310 nan 0.000 0.499 252 Y N 1.644 121.998 120.300 0.091 0.000 2.436 252 Y HA 0.466 5.018 4.550 0.002 0.000 0.327 252 Y C -1.610 174.280 175.900 -0.018 0.000 1.138 252 Y CA -0.716 57.427 58.100 0.073 0.000 1.042 252 Y CB 1.031 39.565 38.460 0.124 0.000 1.302 252 Y HN 0.401 nan 8.280 nan 0.000 0.439 253 V N 4.904 124.367 119.914 -0.751 0.000 2.569 253 V HA 0.529 4.650 4.120 0.002 0.000 0.301 253 V C -0.690 174.994 176.094 -0.682 0.000 1.044 253 V CA -0.731 61.178 62.300 -0.653 0.000 0.874 253 V CB 1.848 33.178 31.823 -0.822 0.000 1.002 253 V HN 0.804 nan 8.190 nan 0.000 0.424 254 S N 4.424 119.931 115.700 -0.321 0.000 2.525 254 S HA 0.815 5.286 4.470 0.002 0.000 0.290 254 S C -0.939 173.669 174.600 0.013 0.000 1.152 254 S CA -0.408 57.747 58.200 -0.075 0.000 1.072 254 S CB 1.434 64.755 63.200 0.202 0.000 1.027 254 S HN 0.637 nan 8.310 nan 0.000 0.500 255 F N 2.024 121.936 119.950 -0.064 0.000 2.573 255 F HA 0.563 5.092 4.527 0.003 0.000 0.316 255 F C -0.667 175.151 175.800 0.031 0.000 1.148 255 F CA -0.301 57.703 58.000 0.007 0.000 0.940 255 F CB 1.246 40.249 39.000 0.005 0.000 1.214 255 F HN 0.652 nan 8.300 nan 0.000 0.448 256 E N 3.642 123.500 120.200 -0.569 0.000 2.383 256 E HA 0.641 4.993 4.350 0.002 0.000 0.275 256 E C -1.841 174.420 176.600 -0.565 0.000 0.918 256 E CA -0.645 55.558 56.400 -0.328 0.000 0.764 256 E CB 2.576 32.234 29.700 -0.070 0.000 1.252 256 E HN 0.725 nan 8.360 nan 0.000 0.449 257 T N 1.098 115.374 114.554 -0.464 0.000 3.033 257 T HA 0.138 4.490 4.350 0.002 0.000 0.362 257 T C -0.979 173.371 174.700 -0.583 0.000 1.723 257 T CA -0.482 61.197 62.100 -0.702 0.000 1.110 257 T CB 0.602 69.237 68.868 -0.389 0.000 1.515 257 T HN 0.605 nan 8.240 nan 0.000 0.484 258 N N 3.304 121.517 118.700 -0.812 0.000 2.268 258 N HA 0.131 4.873 4.740 0.002 0.000 0.204 258 N C 0.484 175.933 175.510 -0.102 0.000 1.124 258 N CA -0.372 52.505 53.050 -0.289 0.000 0.838 258 N CB -0.330 38.117 38.487 -0.066 0.000 0.994 258 N HN 0.494 nan 8.380 nan 0.000 0.489 259 L N 1.526 122.680 121.223 -0.115 0.000 2.559 259 L HA 0.054 4.395 4.340 0.002 0.000 0.282 259 L C -0.166 176.756 176.870 0.086 0.000 1.232 259 L CA 0.345 55.170 54.840 -0.024 0.000 0.885 259 L CB 0.194 42.219 42.059 -0.057 0.000 1.131 259 L HN 0.054 nan 8.230 nan 0.000 0.498 260 S N 4.972 120.681 115.700 0.014 0.000 2.513 260 S HA 0.586 5.058 4.470 0.002 0.000 0.276 260 S C -0.484 174.005 174.600 -0.185 0.000 1.254 260 S CA -0.673 57.522 58.200 -0.010 0.000 1.053 260 S CB 0.905 64.097 63.200 -0.014 0.000 0.958 260 S HN 0.636 nan 8.310 nan 0.000 0.491 261 Q N 0.945 120.509 119.800 -0.394 0.000 2.435 261 Q HA 0.316 4.657 4.340 0.002 0.000 0.282 261 Q C 0.185 175.884 176.000 -0.502 0.000 1.020 261 Q CA -0.535 54.896 55.803 -0.620 0.000 0.820 261 Q CB 1.568 29.590 28.738 -1.193 0.000 1.436 261 Q HN 0.549 nan 8.270 nan 0.000 0.395 262 T N -0.118 114.244 114.554 -0.321 0.000 2.851 262 T HA 0.073 4.424 4.350 0.002 0.000 0.262 262 T C 0.363 174.959 174.700 -0.174 0.000 1.043 262 T CA 0.875 62.868 62.100 -0.178 0.000 1.140 262 T CB 0.200 68.995 68.868 -0.121 0.000 0.872 262 T HN 0.369 nan 8.240 nan 0.000 0.446 263 S N 0.074 115.629 115.700 -0.242 0.000 2.594 263 S HA 0.445 4.917 4.470 0.002 0.000 0.296 263 S C -0.898 173.560 174.600 -0.238 0.000 1.124 263 S CA -0.698 57.415 58.200 -0.144 0.000 1.011 263 S CB 1.179 64.327 63.200 -0.086 0.000 1.016 263 S HN 0.295 nan 8.310 nan 0.000 0.485 264 Y N 1.055 121.304 120.300 -0.084 0.000 2.470 264 Y HA 0.062 4.614 4.550 0.002 0.000 0.284 264 Y C 1.828 177.653 175.900 -0.125 0.000 1.188 264 Y CA -0.332 57.706 58.100 -0.102 0.000 1.269 264 Y CB -0.328 38.075 38.460 -0.094 0.000 1.094 264 Y HN 0.777 nan 8.280 nan 0.000 0.518 265 D N 0.557 120.955 120.400 -0.004 0.000 2.126 265 D HA -0.242 4.399 4.640 0.002 0.000 0.190 265 D C 1.614 177.854 176.300 -0.099 0.000 1.001 265 D CA 2.222 56.189 54.000 -0.056 0.000 0.841 265 D CB 0.118 40.883 40.800 -0.057 0.000 0.949 265 D HN 0.218 nan 8.370 nan 0.000 0.446 266 D N -0.560 119.775 120.400 -0.108 0.000 2.144 266 D HA -0.109 4.533 4.640 0.002 0.000 0.200 266 D C 2.111 178.316 176.300 -0.159 0.000 0.978 266 D CA 0.412 54.334 54.000 -0.129 0.000 0.833 266 D CB -0.131 40.593 40.800 -0.126 0.000 0.961 266 D HN 0.255 nan 8.370 nan 0.000 0.470 267 L N 1.248 122.381 121.223 -0.150 0.000 2.027 267 L HA -0.061 4.280 4.340 0.002 0.000 0.206 267 L C 2.201 178.910 176.870 -0.268 0.000 1.074 267 L CA 1.235 55.960 54.840 -0.192 0.000 0.745 267 L CB -0.598 41.400 42.059 -0.101 0.000 0.898 267 L HN -0.054 nan 8.230 nan 0.000 0.433 268 I N -0.732 119.709 120.570 -0.215 0.000 2.226 268 I HA -0.315 3.857 4.170 0.002 0.000 0.245 268 I C 2.700 178.609 176.117 -0.348 0.000 1.100 268 I CA 1.403 62.524 61.300 -0.298 0.000 1.374 268 I CB -0.413 37.455 38.000 -0.219 0.000 1.057 268 I HN 0.292 nan 8.210 nan 0.000 0.413 269 R N 1.412 121.752 120.500 -0.265 0.000 2.081 269 R HA -0.174 4.167 4.340 0.002 0.000 0.235 269 R C 2.259 178.415 176.300 -0.240 0.000 1.131 269 R CA 1.520 57.477 56.100 -0.238 0.000 0.960 269 R CB 0.020 30.217 30.300 -0.171 0.000 0.856 269 R HN 0.290 nan 8.270 nan 0.000 0.436 270 K N -0.447 119.804 120.400 -0.248 0.000 2.062 270 K HA -0.047 4.275 4.320 0.002 0.000 0.205 270 K C 2.014 178.426 176.600 -0.313 0.000 1.051 270 K CA 1.285 57.423 56.287 -0.249 0.000 0.941 270 K CB 0.005 32.363 32.500 -0.236 0.000 0.719 270 K HN 0.011 nan 8.250 nan 0.000 0.440 271 V N 1.750 121.428 119.914 -0.393 0.000 2.287 271 V HA -0.236 3.885 4.120 0.002 0.000 0.248 271 V C 2.398 178.322 176.094 -0.285 0.000 1.053 271 V CA 2.035 64.088 62.300 -0.411 0.000 1.027 271 V CB -0.539 30.923 31.823 -0.602 0.000 0.646 271 V HN 0.260 nan 8.190 nan 0.000 0.447 272 V N -1.650 118.046 119.914 -0.364 0.000 2.626 272 V HA -0.181 3.941 4.120 0.002 0.000 0.252 272 V C 2.139 178.125 176.094 -0.180 0.000 1.067 272 V CA 2.217 64.310 62.300 -0.345 0.000 1.081 272 V CB -0.649 30.837 31.823 -0.563 0.000 0.686 272 V HN 0.624 nan 8.190 nan 0.000 0.468 273 E N 0.270 120.353 120.200 -0.195 0.000 2.152 273 E HA -0.086 4.265 4.350 0.002 0.000 0.192 273 E C 2.084 178.585 176.600 -0.166 0.000 0.983 273 E CA 1.271 57.588 56.400 -0.138 0.000 0.818 273 E CB 0.130 29.744 29.700 -0.143 0.000 0.758 273 E HN 0.544 nan 8.360 nan 0.000 0.467 274 V N -0.002 119.737 119.914 -0.290 0.000 2.379 274 V HA -0.163 3.959 4.120 0.002 0.000 0.245 274 V C 1.563 177.391 176.094 -0.443 0.000 1.044 274 V CA 1.528 63.563 62.300 -0.442 0.000 1.036 274 V CB -0.315 31.072 31.823 -0.728 0.000 0.664 274 V HN 0.301 nan 8.190 nan 0.000 0.453 275 F N -0.748 119.164 119.950 -0.062 0.000 2.656 275 F HA 0.270 4.798 4.527 0.002 0.000 0.291 275 F C 1.110 176.908 175.800 -0.004 0.000 1.122 275 F CA -0.247 57.736 58.000 -0.029 0.000 1.427 275 F CB 0.045 38.990 39.000 -0.091 0.000 1.125 275 F HN -0.083 nan 8.300 nan 0.000 0.583 276 K N 1.262 121.741 120.400 0.133 0.000 4.007 276 K HA -0.176 4.145 4.320 0.002 0.000 0.279 276 K C -2.773 173.945 176.600 0.197 0.000 0.919 276 K CA -0.163 56.213 56.287 0.148 0.000 0.800 276 K CB -1.511 31.055 32.500 0.110 0.000 1.572 276 K HN 0.175 nan 8.250 nan 0.000 0.443 277 P HA 0.058 nan 4.420 nan 0.000 0.286 277 P C 0.802 178.343 177.300 0.402 0.000 1.261 277 P CA -0.111 63.142 63.100 0.254 0.000 0.821 277 P CB 1.490 33.303 31.700 0.189 0.000 1.013 278 G N 2.578 111.557 108.800 0.299 0.000 2.403 278 G HA2 -0.064 3.897 3.960 0.002 0.000 0.216 278 G HA3 -0.064 3.897 3.960 0.002 0.000 0.216 278 G C 0.398 175.533 174.900 0.391 0.000 1.154 278 G CA 0.545 45.803 45.100 0.263 0.000 0.784 278 G HN 0.688 nan 8.290 nan 0.000 0.538 279 K N -1.541 119.103 120.400 0.406 0.000 2.579 279 K HA 0.656 4.977 4.320 0.002 0.000 0.284 279 K C -1.288 175.539 176.600 0.378 0.000 0.990 279 K CA -1.153 55.349 56.287 0.358 0.000 0.880 279 K CB 1.918 34.535 32.500 0.195 0.000 1.488 279 K HN 0.344 nan 8.250 nan 0.000 0.425 280 F N -2.035 117.977 119.950 0.103 0.000 2.842 280 F HA 0.608 5.136 4.527 0.002 0.000 0.319 280 F C -1.809 173.996 175.800 0.008 0.000 1.159 280 F CA -1.085 56.929 58.000 0.024 0.000 0.902 280 F CB 0.614 39.570 39.000 -0.073 0.000 1.311 280 F HN 0.448 nan 8.300 nan 0.000 0.453 281 V N -0.780 119.235 119.914 0.168 0.000 3.074 281 V HA 1.013 5.134 4.120 0.002 0.000 0.314 281 V C -0.673 175.449 176.094 0.045 0.000 1.117 281 V CA -0.255 62.011 62.300 -0.057 0.000 1.014 281 V CB 1.335 33.141 31.823 -0.028 0.000 1.057 281 V HN 1.516 nan 8.190 nan 0.000 0.438 282 T N -0.663 113.778 114.554 -0.189 0.000 2.903 282 T HA 0.863 5.214 4.350 0.002 0.000 0.299 282 T C -0.401 174.106 174.700 -0.322 0.000 1.093 282 T CA 0.044 62.054 62.100 -0.150 0.000 1.002 282 T CB 1.800 70.622 68.868 -0.078 0.000 1.127 282 T HN 1.809 nan 8.240 nan 0.000 0.488 283 T N 0.248 114.629 114.554 -0.289 0.000 2.909 283 T HA 0.756 5.107 4.350 0.002 0.000 0.299 283 T C -1.396 173.128 174.700 -0.292 0.000 1.073 283 T CA -0.912 60.957 62.100 -0.385 0.000 0.999 283 T CB 1.739 70.350 68.868 -0.427 0.000 1.098 283 T HN 0.960 nan 8.240 nan 0.000 0.477 284 L N 1.939 122.900 121.223 -0.437 0.000 2.505 284 L HA 0.778 5.120 4.340 0.002 0.000 0.266 284 L C -2.209 174.573 176.870 -0.147 0.000 0.954 284 L CA -0.744 53.943 54.840 -0.256 0.000 0.852 284 L CB 1.516 43.350 42.059 -0.374 0.000 1.282 284 L HN 0.795 nan 8.230 nan 0.000 0.403 285 F N 4.420 124.369 119.950 -0.001 0.000 2.480 285 F HA 0.857 5.386 4.527 0.003 0.000 0.329 285 F C -0.239 175.668 175.800 0.178 0.000 1.091 285 F CA -0.718 57.379 58.000 0.161 0.000 0.972 285 F CB 2.285 41.273 39.000 -0.020 0.000 1.150 285 F HN 0.189 nan 8.300 nan 0.000 0.467 286 V N 3.065 123.252 119.914 0.455 0.000 2.789 286 V HA 0.237 4.358 4.120 0.002 0.000 0.300 286 V C -0.551 175.655 176.094 0.187 0.000 1.184 286 V CA -1.146 61.330 62.300 0.293 0.000 0.930 286 V CB 1.504 33.424 31.823 0.162 0.000 1.041 286 V HN 0.808 nan 8.190 nan 0.000 0.430 287 N N 3.771 122.475 118.700 0.007 0.000 2.223 287 N HA 0.374 5.116 4.740 0.002 0.000 0.258 287 N C 0.393 175.857 175.510 -0.075 0.000 1.251 287 N CA 0.470 53.393 53.050 -0.211 0.000 0.894 287 N CB -0.395 37.802 38.487 -0.483 0.000 1.204 287 N HN 1.033 nan 8.380 nan 0.000 0.398 301 K N 0.095 120.565 120.400 0.117 0.000 2.216 301 K HA 0.415 4.736 4.320 0.002 0.000 0.207 301 K C -0.381 176.275 176.600 0.093 0.000 1.041 301 K CA -0.023 56.340 56.287 0.127 0.000 0.966 301 K CB 0.579 33.111 32.500 0.055 0.000 0.955 301 K HN 0.467 nan 8.250 nan 0.000 0.468 302 I N 3.407 123.937 120.570 -0.067 0.000 8.030 302 I HA -0.207 3.964 4.170 0.002 0.000 0.126 302 I C 0.128 176.277 176.117 0.055 0.000 1.796 302 I CA 0.477 61.678 61.300 -0.165 0.000 2.138 302 I CB -1.742 35.886 38.000 -0.621 0.000 3.659 302 I HN 0.502 nan 8.210 nan 0.000 0.199 303 E N 5.132 125.376 120.200 0.074 0.000 2.829 303 E HA 0.125 4.477 4.350 0.002 0.000 0.264 303 E C 1.457 178.199 176.600 0.235 0.000 0.922 303 E CA 1.243 57.716 56.400 0.121 0.000 0.960 303 E CB 0.192 29.930 29.700 0.062 0.000 0.918 303 E HN 1.026 nan 8.360 nan 0.000 0.497 304 G N 3.430 112.304 108.800 0.122 0.000 2.162 304 G HA2 -0.287 3.675 3.960 0.002 0.000 0.260 304 G HA3 -0.287 3.675 3.960 0.002 0.000 0.260 304 G C -0.269 174.519 174.900 -0.187 0.000 0.976 304 G CA 0.282 45.363 45.100 -0.032 0.000 0.655 304 G HN 0.427 nan 8.290 nan 0.000 0.533 305 F N 0.140 120.130 119.950 0.067 0.000 2.529 305 F HA 0.547 5.076 4.527 0.002 0.000 0.320 305 F C 0.337 176.247 175.800 0.183 0.000 1.118 305 F CA -1.133 56.944 58.000 0.128 0.000 0.915 305 F CB 1.937 41.029 39.000 0.153 0.000 1.161 305 F HN -0.011 nan 8.300 nan 0.000 0.445 306 K N 3.920 124.478 120.400 0.264 0.000 2.285 306 K HA 0.266 4.588 4.320 0.002 0.000 0.286 306 K C 0.046 176.679 176.600 0.055 0.000 1.072 306 K CA -0.562 55.804 56.287 0.132 0.000 0.913 306 K CB 0.607 33.131 32.500 0.041 0.000 1.067 306 K HN 0.734 nan 8.250 nan 0.000 0.479 307 R N 6.049 126.498 120.500 -0.085 0.000 2.357 307 R HA 0.040 4.382 4.340 0.002 0.000 0.330 307 R C 0.689 176.746 176.300 -0.405 0.000 1.102 307 R CA -0.069 55.661 56.100 -0.617 0.000 0.974 307 R CB 0.144 30.063 30.300 -0.635 0.000 1.002 307 R HN 0.803 nan 8.270 nan 0.000 0.463 308 L N 2.347 123.337 121.223 -0.389 0.000 2.023 308 L HA -0.024 4.317 4.340 0.002 0.000 0.205 308 L C 0.394 177.140 176.870 -0.207 0.000 1.073 308 L CA 1.278 55.986 54.840 -0.220 0.000 0.745 308 L CB -0.078 41.890 42.059 -0.153 0.000 0.900 308 L HN 0.612 nan 8.230 nan 0.000 0.435 309 D N -2.317 117.914 120.400 -0.281 0.000 2.547 309 D HA 0.365 5.006 4.640 0.002 0.000 0.231 309 D C -1.464 174.683 176.300 -0.256 0.000 1.099 309 D CA -0.277 53.622 54.000 -0.168 0.000 0.901 309 D CB 2.910 43.738 40.800 0.046 0.000 1.478 309 D HN -0.087 nan 8.370 nan 0.000 0.471 310 C N 1.471 120.701 119.300 -0.117 0.000 2.727 310 C HA 0.355 4.816 4.460 0.002 0.000 0.369 310 C C -1.606 173.378 174.990 -0.010 0.000 1.067 310 C CA -0.217 58.728 59.018 -0.123 0.000 1.273 310 C CB 0.207 27.858 27.740 -0.148 0.000 1.778 310 C HN 0.485 nan 8.230 nan 0.000 0.467 311 Q N 3.738 123.578 119.800 0.066 0.000 2.323 311 Q HA 0.553 4.894 4.340 0.002 0.000 0.271 311 Q C -0.561 175.458 176.000 0.033 0.000 1.048 311 Q CA -0.317 55.539 55.803 0.089 0.000 0.792 311 Q CB 2.653 31.500 28.738 0.182 0.000 1.280 311 Q HN 0.763 nan 8.270 nan 0.000 0.441 312 S N 0.616 116.311 115.700 -0.008 0.000 2.745 312 S HA 0.939 5.410 4.470 0.002 0.000 0.292 312 S C -0.821 173.763 174.600 -0.027 0.000 1.133 312 S CA -0.590 57.577 58.200 -0.055 0.000 0.998 312 S CB 1.645 64.796 63.200 -0.082 0.000 1.087 312 S HN 0.723 nan 8.310 nan 0.000 0.551 313 A N 0.652 123.397 122.820 -0.126 0.000 2.597 313 A HA 0.708 5.030 4.320 0.002 0.000 0.292 313 A C -1.758 175.470 177.584 -0.592 0.000 1.057 313 A CA -0.612 51.175 52.037 -0.417 0.000 0.674 313 A CB 1.099 19.692 19.000 -0.678 0.000 1.278 313 A HN 0.591 nan 8.150 nan 0.000 0.416 314 M N 1.541 120.752 119.600 -0.648 0.000 2.078 314 M HA 0.698 5.179 4.480 0.002 0.000 0.320 314 M C -2.020 174.027 176.300 -0.421 0.000 0.969 314 M CA -0.374 54.692 55.300 -0.390 0.000 0.929 314 M CB 0.326 32.835 32.600 -0.151 0.000 1.504 314 M HN 0.433 nan 8.290 nan 0.000 0.419 315 F N 4.741 124.757 119.950 0.110 0.000 2.359 315 F HA 0.455 4.984 4.527 0.003 0.000 0.369 315 F C 0.921 176.878 175.800 0.262 0.000 1.084 315 F CA -0.768 57.322 58.000 0.150 0.000 1.096 315 F CB -0.004 39.121 39.000 0.207 0.000 1.335 315 F HN 0.670 nan 8.300 nan 0.000 0.457 316 N N 1.079 119.984 118.700 0.341 0.000 1.347 316 N HA -0.319 4.423 4.740 0.002 0.000 0.141 316 N C 0.600 176.264 175.510 0.256 0.000 0.677 316 N CA 1.890 55.114 53.050 0.290 0.000 1.016 316 N CB -0.613 38.082 38.487 0.346 0.000 1.268 316 N HN 0.546 nan 8.380 nan 0.000 0.487 317 D N 0.375 120.944 120.400 0.281 0.000 2.325 317 D HA 0.109 4.751 4.640 0.002 0.000 0.225 317 D C -0.370 175.949 176.300 0.032 0.000 1.096 317 D CA 0.402 54.476 54.000 0.122 0.000 0.844 317 D CB -0.052 40.774 40.800 0.043 0.000 0.925 317 D HN 0.267 nan 8.370 nan 0.000 0.513 318 Y N 0.325 120.795 120.300 0.282 0.000 2.409 318 Y HA 0.276 4.828 4.550 0.002 0.000 0.343 318 Y C 0.159 176.187 175.900 0.214 0.000 0.973 318 Y CA -0.975 57.312 58.100 0.312 0.000 1.064 318 Y CB 1.348 40.128 38.460 0.533 0.000 1.207 318 Y HN -0.292 nan 8.280 nan 0.000 0.452 319 N N 2.560 121.436 118.700 0.294 0.000 2.443 319 N HA 0.525 5.267 4.740 0.002 0.000 0.295 319 N C -1.717 173.879 175.510 0.144 0.000 1.076 319 N CA -0.523 52.597 53.050 0.117 0.000 0.919 319 N CB 1.435 39.953 38.487 0.052 0.000 1.176 319 N HN 0.456 nan 8.380 nan 0.000 0.487 320 F N 1.590 121.420 119.950 -0.200 0.000 2.578 320 F HA 0.675 5.203 4.527 0.002 0.000 0.311 320 F C -1.661 173.991 175.800 -0.246 0.000 1.094 320 F CA -0.685 57.124 58.000 -0.319 0.000 0.923 320 F CB 1.203 39.973 39.000 -0.384 0.000 1.230 320 F HN 0.167 nan 8.300 nan 0.000 0.450 321 V N 6.011 125.175 119.914 -1.249 0.000 2.656 321 V HA 0.481 4.603 4.120 0.002 0.000 0.307 321 V C -1.180 174.154 176.094 -1.266 0.000 1.051 321 V CA -0.819 60.924 62.300 -0.928 0.000 0.893 321 V CB 1.709 33.245 31.823 -0.478 0.000 0.999 321 V HN 0.715 nan 8.190 nan 0.000 0.426 322 F N 2.316 121.771 119.950 -0.826 0.000 2.538 322 F HA 0.860 5.389 4.527 0.002 0.000 0.325 322 F C -0.031 175.584 175.800 -0.309 0.000 1.066 322 F CA -0.107 57.588 58.000 -0.509 0.000 0.946 322 F CB 2.339 41.270 39.000 -0.115 0.000 1.199 322 F HN 0.505 nan 8.300 nan 0.000 0.473 323 T N 2.475 116.224 114.554 -1.342 0.000 3.012 323 T HA 0.528 4.880 4.350 0.002 0.000 0.330 323 T C -1.787 172.268 174.700 -1.076 0.000 1.321 323 T CA -0.629 60.908 62.100 -0.938 0.000 1.067 323 T CB 1.255 69.876 68.868 -0.411 0.000 1.235 323 T HN 0.593 nan 8.240 nan 0.000 0.479 324 S N 2.445 117.628 115.700 -0.861 0.000 2.672 324 S HA 0.794 5.265 4.470 0.002 0.000 0.291 324 S C -1.412 172.740 174.600 -0.746 0.000 1.145 324 S CA -0.581 57.235 58.200 -0.641 0.000 1.013 324 S CB 0.633 63.618 63.200 -0.358 0.000 1.017 324 S HN 0.501 nan 8.310 nan 0.000 0.487 325 F N 1.142 120.704 119.950 -0.646 0.000 2.639 325 F HA 0.935 5.463 4.527 0.002 0.000 0.339 325 F C 0.254 175.914 175.800 -0.234 0.000 1.071 325 F CA -0.745 56.968 58.000 -0.479 0.000 0.994 325 F CB 1.631 40.167 39.000 -0.773 0.000 1.341 325 F HN 0.687 nan 8.300 nan 0.000 0.498 326 A N 0.942 123.975 122.820 0.356 0.000 2.585 326 A HA 0.448 4.770 4.320 0.002 0.000 0.299 326 A C -1.386 176.292 177.584 0.156 0.000 1.047 326 A CA -1.075 51.149 52.037 0.313 0.000 0.723 326 A CB 1.031 20.100 19.000 0.115 0.000 1.275 326 A HN 0.639 nan 8.150 nan 0.000 0.408 327 K N 1.090 121.425 120.400 -0.109 0.000 2.319 327 K HA 0.344 4.665 4.320 0.002 0.000 0.265 327 K C 0.159 176.668 176.600 -0.151 0.000 1.000 327 K CA 0.312 56.363 56.287 -0.394 0.000 0.943 327 K CB 0.563 32.833 32.500 -0.384 0.000 0.950 327 K HN 0.760 nan 8.250 nan 0.000 0.485 328 K N 0.000 120.313 120.400 -0.145 0.000 2.780 328 K HA 0.000 4.321 4.320 0.002 0.000 0.191 328 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 328 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543