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 1xpi_1_B DATA FIRST_RESID 89 DATA SEQUENCE AALADVILYE DDHILVLNKP SGTAVHGGSG LSFGVIEGLR ALRPEARFLE DATA SEQUENCE LVHRLDRDTS GVLLVAKKRS ALRSLHEQLR EKGMQKDYLA LVRGQWQSHV DATA SEQUENCE KSVQAPLLKN ILQSGERIVR VSQEGKPSET RFKVEERYAF ATLVRCSPVT DATA SEQUENCE GRTHQIRVHT QYAGHPIAFD DRYGDREFDR QLTEAGTGLN RLFLHAAALK DATA SEQUENCE FTHPGTGEVM RIEAPMDEGL KRCLQKLRN 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.580 177.584 -0.007 0.000 1.274 89 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 89 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 90 A N 1.174 123.992 122.820 -0.004 0.000 2.306 90 A HA 0.706 5.026 4.320 0.000 0.000 0.330 90 A C 0.744 178.327 177.584 -0.002 0.000 1.146 90 A CA -0.503 51.532 52.037 -0.003 0.000 0.827 90 A CB 0.301 19.301 19.000 -0.001 0.000 1.178 90 A HN 1.303 nan 8.150 nan 0.000 0.490 91 L N 1.959 123.180 121.223 -0.003 0.000 2.046 91 L HA -0.164 4.176 4.340 0.000 0.000 0.208 91 L C 2.916 179.786 176.870 -0.001 0.000 1.077 91 L CA 2.345 57.184 54.840 -0.003 0.000 0.747 91 L CB -0.696 41.360 42.059 -0.005 0.000 0.896 91 L HN 0.845 nan 8.230 nan 0.000 0.432 92 A N -0.520 122.300 122.820 -0.001 0.000 2.093 92 A HA -0.258 4.062 4.320 0.000 0.000 0.222 92 A C 1.797 179.385 177.584 0.006 0.000 1.162 92 A CA 2.081 54.118 52.037 -0.000 0.000 0.655 92 A CB -0.612 18.388 19.000 -0.001 0.000 0.805 92 A HN 0.444 nan 8.150 nan 0.000 0.461 93 D N -1.008 119.396 120.400 0.008 0.000 2.347 93 D HA -0.018 4.622 4.640 0.000 0.000 0.213 93 D C 1.810 178.122 176.300 0.020 0.000 0.985 93 D CA 0.893 54.902 54.000 0.015 0.000 0.879 93 D CB -0.192 40.616 40.800 0.013 0.000 0.919 93 D HN 0.283 nan 8.370 nan 0.000 0.526 94 V N 0.659 120.582 119.914 0.015 0.000 2.594 94 V HA -0.105 4.015 4.120 0.000 0.000 0.253 94 V C 0.773 176.882 176.094 0.025 0.000 1.069 94 V CA 0.863 63.173 62.300 0.017 0.000 1.082 94 V CB -0.233 31.596 31.823 0.009 0.000 0.680 94 V HN 0.021 nan 8.190 nan 0.000 0.469 95 I N 0.848 121.432 120.570 0.023 0.000 2.301 95 I HA 0.175 4.345 4.170 0.000 0.000 0.292 95 I C 0.912 177.060 176.117 0.051 0.000 1.046 95 I CA -0.116 61.202 61.300 0.030 0.000 1.282 95 I CB 1.374 39.379 38.000 0.008 0.000 1.409 95 I HN 0.181 nan 8.210 nan 0.000 0.484 96 L N 6.796 128.071 121.223 0.086 0.000 2.270 96 L HA 0.106 4.446 4.340 0.000 0.000 0.210 96 L C -0.145 176.849 176.870 0.207 0.000 1.104 96 L CA 0.508 55.423 54.840 0.125 0.000 0.804 96 L CB -0.055 42.080 42.059 0.126 0.000 0.937 96 L HN 0.556 nan 8.230 nan 0.000 0.450 97 Y N -0.305 120.032 120.300 0.062 0.000 2.393 97 Y HA 0.349 4.899 4.550 -0.000 0.000 0.320 97 Y C -1.423 174.526 175.900 0.082 0.000 1.241 97 Y CA -1.153 56.995 58.100 0.080 0.000 1.122 97 Y CB 1.066 39.594 38.460 0.112 0.000 1.322 97 Y HN -0.081 nan 8.280 nan 0.000 0.441 98 E N 4.563 124.315 120.200 -0.746 0.000 2.321 98 E HA 0.440 4.790 4.350 0.000 0.000 0.278 98 E C -1.828 174.448 176.600 -0.541 0.000 0.902 98 E CA -0.577 55.574 56.400 -0.415 0.000 0.758 98 E CB 1.868 31.458 29.700 -0.183 0.000 1.213 98 E HN 0.733 nan 8.360 nan 0.000 0.426 99 D N 1.561 121.871 120.400 -0.149 0.000 3.076 99 D HA 0.220 4.860 4.640 0.000 0.000 0.301 99 D C 0.118 176.473 176.300 0.091 0.000 1.260 99 D CA -0.351 53.661 54.000 0.019 0.000 1.027 99 D CB 0.074 41.012 40.800 0.230 0.000 1.370 99 D HN 0.188 nan 8.370 nan 0.000 0.602 100 D N -1.715 118.767 120.400 0.137 0.000 2.323 100 D HA -0.023 4.617 4.640 0.000 0.000 0.209 100 D C 1.367 177.617 176.300 -0.084 0.000 0.973 100 D CA 0.843 54.852 54.000 0.014 0.000 0.874 100 D CB 0.012 40.791 40.800 -0.034 0.000 0.930 100 D HN 0.381 nan 8.370 nan 0.000 0.521 101 H N -0.252 118.882 119.070 0.106 0.000 2.388 101 H HA 0.186 4.742 4.556 0.000 0.000 0.304 101 H C 1.303 176.648 175.328 0.029 0.000 1.049 101 H CA 0.548 56.625 56.048 0.048 0.000 1.371 101 H CB 1.351 31.122 29.762 0.015 0.000 1.436 101 H HN 0.178 nan 8.280 nan 0.000 0.544 102 I N -1.541 119.146 120.570 0.194 0.000 3.145 102 I HA 0.502 4.672 4.170 0.000 0.000 0.313 102 I C -1.559 174.656 176.117 0.164 0.000 1.122 102 I CA -1.447 59.942 61.300 0.147 0.000 0.987 102 I CB 3.139 41.216 38.000 0.129 0.000 1.236 102 I HN -0.144 nan 8.210 nan 0.000 0.453 103 L N 3.731 125.029 121.223 0.125 0.000 2.482 103 L HA 0.635 4.975 4.340 0.000 0.000 0.269 103 L C -1.570 175.366 176.870 0.110 0.000 0.967 103 L CA -0.328 54.575 54.840 0.104 0.000 0.851 103 L CB 1.881 43.971 42.059 0.052 0.000 1.242 103 L HN 0.516 nan 8.230 nan 0.000 0.404 104 V N 6.158 126.169 119.914 0.161 0.000 2.384 104 V HA 0.520 4.640 4.120 0.000 0.000 0.287 104 V C 0.121 176.274 176.094 0.098 0.000 1.020 104 V CA -0.481 61.900 62.300 0.134 0.000 0.850 104 V CB 1.375 33.316 31.823 0.198 0.000 0.987 104 V HN 0.646 nan 8.190 nan 0.000 0.436 105 L N 3.311 124.570 121.223 0.058 0.000 2.334 105 L HA 0.593 4.933 4.340 0.000 0.000 0.270 105 L C 0.138 177.025 176.870 0.028 0.000 1.018 105 L CA -0.722 54.140 54.840 0.037 0.000 0.811 105 L CB 1.583 43.651 42.059 0.014 0.000 1.271 105 L HN 0.533 nan 8.230 nan 0.000 0.443 106 N N 2.252 120.969 118.700 0.028 0.000 2.558 106 N HA 0.075 4.815 4.740 0.000 0.000 0.233 106 N C -0.635 174.884 175.510 0.015 0.000 1.038 106 N CA -0.240 52.826 53.050 0.027 0.000 0.934 106 N CB 0.622 39.141 38.487 0.053 0.000 1.175 106 N HN 0.454 nan 8.380 nan 0.000 0.512 107 K N 4.495 124.890 120.400 -0.009 0.000 2.412 107 K HA 0.197 4.517 4.320 0.000 0.000 0.281 107 K C -2.258 174.345 176.600 0.005 0.000 1.027 107 K CA -1.152 55.127 56.287 -0.013 0.000 0.989 107 K CB 0.554 33.032 32.500 -0.037 0.000 0.935 107 K HN 0.384 nan 8.250 nan 0.000 0.475 108 P HA -0.011 nan 4.420 nan 0.000 0.275 108 P C -0.703 176.598 177.300 0.002 0.000 1.228 108 P CA -0.354 62.749 63.100 0.004 0.000 0.786 108 P CB 1.332 33.030 31.700 -0.003 0.000 0.927 109 S N 1.281 116.981 115.700 -0.000 0.000 2.533 109 S HA 0.411 4.881 4.470 0.000 0.000 0.282 109 S C 1.379 175.974 174.600 -0.009 0.000 1.304 109 S CA 1.086 59.284 58.200 -0.003 0.000 1.063 109 S CB -1.202 61.987 63.200 -0.017 0.000 0.881 109 S HN 0.862 nan 8.310 nan 0.000 0.493 110 G N 3.374 112.173 108.800 -0.002 0.000 2.218 110 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 110 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 110 G C 0.097 174.996 174.900 -0.002 0.000 0.994 110 G CA 0.111 45.209 45.100 -0.003 0.000 0.637 110 G HN 0.878 nan 8.290 nan 0.000 0.505 111 T N 1.717 116.268 114.554 -0.005 0.000 2.770 111 T HA 0.728 5.078 4.350 0.000 0.000 0.283 111 T C 0.541 175.229 174.700 -0.019 0.000 0.988 111 T CA 0.437 62.535 62.100 -0.004 0.000 0.957 111 T CB 1.666 70.534 68.868 0.001 0.000 0.930 111 T HN 1.333 nan 8.240 nan 0.000 0.443 112 A N 2.581 125.384 122.820 -0.029 0.000 2.507 112 A HA 0.285 4.605 4.320 0.000 0.000 0.235 112 A C 1.917 179.446 177.584 -0.091 0.000 1.070 112 A CA -0.142 51.850 52.037 -0.074 0.000 0.768 112 A CB -0.030 18.913 19.000 -0.094 0.000 1.011 112 A HN 1.054 nan 8.150 nan 0.000 0.502 113 V N -0.061 119.755 119.914 -0.163 0.000 2.407 113 V HA 0.000 4.120 4.120 0.000 0.000 0.248 113 V C 0.827 176.883 176.094 -0.064 0.000 1.055 113 V CA 2.168 64.385 62.300 -0.138 0.000 1.049 113 V CB -1.902 29.821 31.823 -0.167 0.000 0.662 113 V HN 1.212 nan 8.190 nan 0.000 0.455 114 H N -1.827 117.250 119.070 0.010 0.000 2.943 114 H HA 0.769 5.325 4.556 -0.000 0.000 0.323 114 H C 0.176 175.523 175.328 0.032 0.000 1.296 114 H CA -0.694 55.371 56.048 0.029 0.000 1.155 114 H CB 0.831 30.602 29.762 0.015 0.000 1.882 114 H HN 0.245 nan 8.280 nan 0.000 0.553 115 G N -0.598 108.387 108.800 0.308 0.000 2.441 115 G HA2 0.420 4.380 3.960 0.000 0.000 0.243 115 G HA3 0.420 4.380 3.960 0.000 0.000 0.243 115 G C 0.436 175.434 174.900 0.164 0.000 1.281 115 G CA -0.019 45.163 45.100 0.136 0.000 0.854 115 G HN 0.840 nan 8.290 nan 0.000 0.560 116 G N -0.010 108.807 108.800 0.029 0.000 2.531 116 G HA2 0.353 4.313 3.960 0.000 0.000 0.253 116 G HA3 0.353 4.313 3.960 0.000 0.000 0.253 116 G C 1.206 176.106 174.900 0.000 0.000 1.439 116 G CA 0.368 45.485 45.100 0.027 0.000 1.056 116 G HN 0.556 nan 8.290 nan 0.000 0.555 117 S N -0.686 115.010 115.700 -0.007 0.000 2.439 117 S HA 0.146 4.616 4.470 0.000 0.000 0.224 117 S C 1.663 176.237 174.600 -0.043 0.000 1.029 117 S CA 0.558 58.746 58.200 -0.019 0.000 0.946 117 S CB -0.167 63.029 63.200 -0.007 0.000 0.797 117 S HN 0.820 nan 8.310 nan 0.000 0.504 118 G N 1.041 109.811 108.800 -0.050 0.000 2.468 118 G HA2 0.381 4.341 3.960 0.000 0.000 0.264 118 G HA3 0.381 4.341 3.960 0.000 0.000 0.264 118 G C -0.409 174.424 174.900 -0.113 0.000 1.460 118 G CA -0.630 44.430 45.100 -0.066 0.000 1.060 118 G HN 0.342 nan 8.290 nan 0.000 0.543 119 L N 1.703 122.851 121.223 -0.124 0.000 2.358 119 L HA 0.384 4.724 4.340 0.000 0.000 0.274 119 L C 0.286 177.001 176.870 -0.258 0.000 1.136 119 L CA -0.250 54.474 54.840 -0.193 0.000 0.970 119 L CB -0.128 41.856 42.059 -0.125 0.000 1.314 119 L HN 0.504 nan 8.230 nan 0.000 0.427 120 S N 0.815 116.283 115.700 -0.387 0.000 2.556 120 S HA 0.783 5.253 4.470 0.000 0.000 0.271 120 S C -0.945 173.311 174.600 -0.574 0.000 1.135 120 S CA -0.764 57.227 58.200 -0.349 0.000 0.858 120 S CB 1.963 65.079 63.200 -0.140 0.000 1.114 120 S HN 0.112 nan 8.310 nan 0.000 0.468 121 F N 0.187 120.147 119.950 0.016 0.000 2.598 121 F HA 0.921 5.448 4.527 0.000 0.000 0.327 121 F C 1.013 176.822 175.800 0.014 0.000 1.057 121 F CA -0.123 57.889 58.000 0.020 0.000 0.957 121 F CB 2.120 41.126 39.000 0.009 0.000 1.278 121 F HN 1.061 nan 8.300 nan 0.000 0.484 122 G N -0.131 108.809 108.800 0.234 0.000 3.222 122 G HA2 0.450 4.410 3.960 0.000 0.000 0.263 122 G HA3 0.450 4.410 3.960 0.000 0.000 0.263 122 G C 0.276 175.226 174.900 0.084 0.000 1.312 122 G CA -0.531 44.635 45.100 0.110 0.000 0.934 122 G HN 0.440 nan 8.290 nan 0.000 0.577 123 V N 0.044 119.980 119.914 0.036 0.000 2.282 123 V HA -0.180 3.940 4.120 0.000 0.000 0.249 123 V C 2.727 178.831 176.094 0.017 0.000 1.057 123 V CA 2.159 64.469 62.300 0.016 0.000 1.032 123 V CB -0.565 31.254 31.823 -0.007 0.000 0.645 123 V HN 0.532 nan 8.190 nan 0.000 0.447 124 I N 0.159 120.749 120.570 0.034 0.000 2.252 124 I HA -0.192 3.978 4.170 0.000 0.000 0.245 124 I C 2.285 178.403 176.117 0.001 0.000 1.102 124 I CA 1.681 62.992 61.300 0.018 0.000 1.385 124 I CB -0.316 37.703 38.000 0.032 0.000 1.064 124 I HN 0.338 nan 8.210 nan 0.000 0.414 125 E N 0.074 120.291 120.200 0.030 0.000 2.106 125 E HA -0.069 4.281 4.350 0.000 0.000 0.192 125 E C 2.246 178.787 176.600 -0.099 0.000 0.984 125 E CA 1.138 57.517 56.400 -0.035 0.000 0.806 125 E CB -0.761 28.950 29.700 0.017 0.000 0.750 125 E HN 0.576 nan 8.360 nan 0.000 0.458 126 G N 0.893 109.663 108.800 -0.050 0.000 2.421 126 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 126 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 126 G C 1.539 176.407 174.900 -0.055 0.000 1.171 126 G CA 0.642 45.708 45.100 -0.058 0.000 0.775 126 G HN 0.126 nan 8.290 nan 0.000 0.543 127 L N -0.202 120.999 121.223 -0.037 0.000 1.989 127 L HA -0.126 4.214 4.340 0.000 0.000 0.211 127 L C 3.223 180.065 176.870 -0.046 0.000 1.071 127 L CA 1.431 56.250 54.840 -0.034 0.000 0.749 127 L CB -0.388 41.657 42.059 -0.024 0.000 0.890 127 L HN 0.171 nan 8.230 nan 0.000 0.431 128 R N -0.284 120.181 120.500 -0.057 0.000 2.117 128 R HA -0.193 4.147 4.340 0.000 0.000 0.243 128 R C 2.357 178.612 176.300 -0.076 0.000 1.143 128 R CA 1.422 57.482 56.100 -0.067 0.000 0.968 128 R CB -0.545 29.708 30.300 -0.078 0.000 0.863 128 R HN 0.403 nan 8.270 nan 0.000 0.444 129 A N 0.896 123.658 122.820 -0.097 0.000 1.930 129 A HA -0.091 4.229 4.320 0.000 0.000 0.217 129 A C 2.077 179.620 177.584 -0.070 0.000 1.175 129 A CA 1.088 53.063 52.037 -0.102 0.000 0.627 129 A CB -0.344 18.574 19.000 -0.137 0.000 0.815 129 A HN 0.193 nan 8.150 nan 0.000 0.443 130 L N -2.164 119.025 121.223 -0.057 0.000 2.395 130 L HA 0.092 4.432 4.340 0.000 0.000 0.218 130 L C 1.559 178.409 176.870 -0.034 0.000 1.130 130 L CA 0.694 55.509 54.840 -0.041 0.000 0.826 130 L CB 0.067 42.106 42.059 -0.034 0.000 0.941 130 L HN 0.268 nan 8.230 nan 0.000 0.451 131 R N 0.278 120.757 120.500 -0.035 0.000 2.638 131 R HA 0.191 4.531 4.340 0.000 0.000 0.261 131 R C -2.239 174.043 176.300 -0.029 0.000 1.515 131 R CA -1.159 54.925 56.100 -0.027 0.000 1.623 131 R CB 0.498 30.784 30.300 -0.022 0.000 1.347 131 R HN -0.187 nan 8.270 nan 0.000 0.705 132 P HA 0.009 nan 4.420 nan 0.000 0.256 132 P C -0.478 176.808 177.300 -0.023 0.000 1.335 132 P CA 0.481 63.560 63.100 -0.034 0.000 0.808 132 P CB 0.461 32.137 31.700 -0.040 0.000 1.305 133 E N -1.187 119.003 120.200 -0.016 0.000 2.603 133 E HA 0.257 4.607 4.350 0.000 0.000 0.211 133 E C 0.132 176.731 176.600 -0.002 0.000 0.995 133 E CA -0.585 55.809 56.400 -0.009 0.000 0.990 133 E CB 0.063 29.758 29.700 -0.009 0.000 1.036 133 E HN 0.007 nan 8.360 nan 0.000 0.475 134 A N 1.600 124.418 122.820 -0.002 0.000 2.409 134 A HA 0.339 4.659 4.320 0.000 0.000 0.262 134 A C 1.021 178.620 177.584 0.024 0.000 1.113 134 A CA -0.361 51.684 52.037 0.012 0.000 0.790 134 A CB 0.704 19.707 19.000 0.006 0.000 1.046 134 A HN 0.075 nan 8.150 nan 0.000 0.496 135 R N 1.129 121.663 120.500 0.056 0.000 2.100 135 R HA 0.211 4.551 4.340 0.000 0.000 0.220 135 R C -0.515 175.869 176.300 0.139 0.000 1.091 135 R CA 1.152 57.300 56.100 0.081 0.000 0.986 135 R CB -0.004 30.346 30.300 0.084 0.000 0.888 135 R HN 0.672 nan 8.270 nan 0.000 0.444 136 F N 0.001 119.935 119.950 -0.025 0.000 2.573 136 F HA 0.492 5.019 4.527 0.000 0.000 0.316 136 F C -1.783 174.002 175.800 -0.025 0.000 1.148 136 F CA -0.888 57.097 58.000 -0.025 0.000 0.940 136 F CB 1.350 40.332 39.000 -0.030 0.000 1.214 136 F HN -0.263 nan 8.300 nan 0.000 0.448 137 L N 6.515 127.554 121.223 -0.307 0.000 2.596 137 L HA 0.449 4.789 4.340 0.000 0.000 0.265 137 L C -1.517 175.147 176.870 -0.343 0.000 0.962 137 L CA -0.437 54.299 54.840 -0.173 0.000 0.891 137 L CB 1.901 43.906 42.059 -0.090 0.000 1.248 137 L HN 0.548 nan 8.230 nan 0.000 0.410 138 E N 4.324 124.369 120.200 -0.259 0.000 2.292 138 E HA 0.422 4.772 4.350 0.000 0.000 0.272 138 E C -0.827 175.750 176.600 -0.039 0.000 0.881 138 E CA -0.859 55.416 56.400 -0.209 0.000 0.754 138 E CB 3.243 32.752 29.700 -0.319 0.000 1.201 138 E HN 0.451 nan 8.360 nan 0.000 0.425 139 L N 2.018 123.235 121.223 -0.010 0.000 2.559 139 L HA -0.013 4.327 4.340 0.000 0.000 0.274 139 L C 1.546 178.472 176.870 0.094 0.000 1.205 139 L CA -0.104 54.757 54.840 0.035 0.000 0.907 139 L CB 0.161 42.250 42.059 0.050 0.000 1.153 139 L HN 0.402 nan 8.230 nan 0.000 0.490 140 V N 2.421 122.412 119.914 0.129 0.000 2.535 140 V HA -0.057 4.063 4.120 0.000 0.000 0.246 140 V C 0.515 176.819 176.094 0.350 0.000 1.045 140 V CA 1.203 63.609 62.300 0.177 0.000 1.058 140 V CB -0.708 31.164 31.823 0.081 0.000 0.689 140 V HN 1.048 nan 8.190 nan 0.000 0.461 141 H N -2.093 117.021 119.070 0.073 0.000 2.960 141 H HA 0.733 5.289 4.556 0.000 0.000 0.323 141 H C -0.658 174.703 175.328 0.056 0.000 1.326 141 H CA -1.290 54.800 56.048 0.071 0.000 1.124 141 H CB 1.142 30.931 29.762 0.045 0.000 1.853 141 H HN -0.066 nan 8.280 nan 0.000 0.536 142 R N 0.639 121.086 120.500 -0.089 0.000 2.711 142 R HA 0.540 4.880 4.340 0.000 0.000 0.284 142 R C -1.094 175.134 176.300 -0.120 0.000 0.968 142 R CA -1.019 54.997 56.100 -0.140 0.000 0.924 142 R CB 2.136 32.416 30.300 -0.033 0.000 1.162 142 R HN 0.416 nan 8.270 nan 0.000 0.465 143 L N 1.486 122.637 121.223 -0.119 0.000 2.346 143 L HA 0.334 4.674 4.340 0.000 0.000 0.274 143 L C -0.200 176.673 176.870 0.006 0.000 1.007 143 L CA -1.165 53.673 54.840 -0.003 0.000 0.818 143 L CB 1.719 43.770 42.059 -0.014 0.000 1.284 143 L HN 0.437 nan 8.230 nan 0.000 0.424 144 D N 1.075 121.521 120.400 0.077 0.000 2.429 144 D HA -0.088 4.551 4.640 0.000 0.000 0.233 144 D C 1.071 177.395 176.300 0.041 0.000 1.202 144 D CA 0.254 54.310 54.000 0.093 0.000 0.879 144 D CB 0.780 41.672 40.800 0.153 0.000 1.212 144 D HN 0.457 nan 8.370 nan 0.000 0.465 145 R N 0.844 121.361 120.500 0.029 0.000 2.103 145 R HA -0.188 4.152 4.340 0.000 0.000 0.242 145 R C 0.371 176.682 176.300 0.018 0.000 1.142 145 R CA 1.551 57.654 56.100 0.005 0.000 0.960 145 R CB 0.130 30.433 30.300 0.004 0.000 0.858 145 R HN 0.380 nan 8.270 nan 0.000 0.439 146 D N -0.390 120.033 120.400 0.038 0.000 2.360 146 D HA 0.048 4.688 4.640 0.000 0.000 0.210 146 D C -0.051 176.284 176.300 0.059 0.000 1.047 146 D CA 0.383 54.408 54.000 0.041 0.000 0.854 146 D CB 0.504 41.333 40.800 0.049 0.000 0.936 146 D HN 0.132 nan 8.370 nan 0.000 0.514 147 T N 0.792 115.393 114.554 0.078 0.000 2.907 147 T HA 0.364 4.714 4.350 0.000 0.000 0.298 147 T C 0.638 175.377 174.700 0.066 0.000 1.017 147 T CA -0.384 61.780 62.100 0.106 0.000 1.118 147 T CB 1.341 70.303 68.868 0.157 0.000 0.948 147 T HN 0.015 nan 8.240 nan 0.000 0.531 148 S N 0.904 116.649 115.700 0.075 0.000 2.689 148 S HA 0.979 5.449 4.470 0.000 0.000 0.306 148 S C 0.285 174.815 174.600 -0.117 0.000 1.104 148 S CA -0.201 58.031 58.200 0.053 0.000 0.973 148 S CB 1.807 65.107 63.200 0.166 0.000 1.121 148 S HN 1.391 nan 8.310 nan 0.000 0.523 149 G N -0.574 108.141 108.800 -0.141 0.000 2.384 149 G HA2 0.008 3.968 3.960 0.000 0.000 0.204 149 G HA3 0.008 3.968 3.960 0.000 0.000 0.204 149 G C -0.805 173.980 174.900 -0.192 0.000 1.237 149 G CA -0.549 44.334 45.100 -0.362 0.000 1.060 149 G HN 1.563 nan 8.290 nan 0.000 0.514 150 V N 0.646 120.435 119.914 -0.209 0.000 2.506 150 V HA 0.353 4.473 4.120 0.000 0.000 0.296 150 V C 0.515 176.607 176.094 -0.004 0.000 1.004 150 V CA 0.962 63.218 62.300 -0.074 0.000 1.150 150 V CB 0.571 32.354 31.823 -0.066 0.000 0.911 150 V HN 1.073 nan 8.190 nan 0.000 0.476 151 L N 6.803 128.041 121.223 0.026 0.000 2.406 151 L HA 0.615 4.955 4.340 0.000 0.000 0.272 151 L C -0.870 176.057 176.870 0.095 0.000 0.980 151 L CA -0.420 54.439 54.840 0.031 0.000 0.831 151 L CB 1.677 43.688 42.059 -0.080 0.000 1.253 151 L HN 0.562 nan 8.230 nan 0.000 0.406 152 L N 6.055 127.431 121.223 0.255 0.000 2.264 152 L HA 0.653 4.993 4.340 0.000 0.000 0.289 152 L C -0.897 176.013 176.870 0.067 0.000 1.044 152 L CA -0.035 54.859 54.840 0.090 0.000 0.807 152 L CB 1.508 43.519 42.059 -0.079 0.000 1.192 152 L HN 0.432 nan 8.230 nan 0.000 0.425 153 V N 4.925 124.855 119.914 0.027 0.000 2.495 153 V HA 0.753 4.873 4.120 0.000 0.000 0.298 153 V C 0.230 176.346 176.094 0.037 0.000 1.031 153 V CA -0.753 61.564 62.300 0.028 0.000 0.871 153 V CB 1.418 33.254 31.823 0.021 0.000 0.988 153 V HN 0.913 nan 8.190 nan 0.000 0.432 154 A N 3.960 126.817 122.820 0.061 0.000 2.327 154 A HA 0.626 4.946 4.320 0.000 0.000 0.283 154 A C 0.616 178.336 177.584 0.228 0.000 1.127 154 A CA -0.395 51.709 52.037 0.113 0.000 0.810 154 A CB 0.574 19.646 19.000 0.121 0.000 1.066 154 A HN 0.918 nan 8.150 nan 0.000 0.492 155 K N 0.416 120.921 120.400 0.175 0.000 2.374 155 K HA 0.151 4.471 4.320 0.000 0.000 0.202 155 K C -0.377 176.282 176.600 0.098 0.000 1.040 155 K CA 0.493 56.898 56.287 0.197 0.000 1.085 155 K CB 0.507 33.052 32.500 0.075 0.000 0.873 155 K HN 0.628 nan 8.250 nan 0.000 0.539 156 K N -0.046 120.274 120.400 -0.134 0.000 2.477 156 K HA 0.322 4.642 4.320 0.000 0.000 0.255 156 K C 0.020 176.070 176.600 -0.917 0.000 0.952 156 K CA -0.732 55.235 56.287 -0.535 0.000 0.826 156 K CB 2.255 34.560 32.500 -0.326 0.000 1.331 156 K HN -0.192 nan 8.250 nan 0.000 0.437 157 R N 0.795 120.511 120.500 -1.306 0.000 2.117 157 R HA -0.186 4.154 4.340 0.000 0.000 0.243 157 R C 1.762 177.870 176.300 -0.320 0.000 1.143 157 R CA 2.563 58.179 56.100 -0.806 0.000 0.968 157 R CB -0.140 29.852 30.300 -0.512 0.000 0.863 157 R HN 0.778 nan 8.270 nan 0.000 0.444 158 S N -0.230 115.325 115.700 -0.242 0.000 2.382 158 S HA -0.100 4.370 4.470 0.000 0.000 0.228 158 S C 2.134 176.698 174.600 -0.061 0.000 1.027 158 S CA 0.903 59.043 58.200 -0.100 0.000 0.991 158 S CB -0.286 62.890 63.200 -0.040 0.000 0.823 158 S HN 0.439 nan 8.310 nan 0.000 0.469 159 A N 1.962 124.745 122.820 -0.061 0.000 1.873 159 A HA 0.125 4.445 4.320 0.000 0.000 0.215 159 A C 2.201 179.734 177.584 -0.085 0.000 1.186 159 A CA 1.377 53.400 52.037 -0.025 0.000 0.616 159 A CB -0.922 18.086 19.000 0.014 0.000 0.823 159 A HN 0.447 nan 8.150 nan 0.000 0.442 160 L N 0.268 121.430 121.223 -0.103 0.000 1.990 160 L HA -0.214 4.126 4.340 0.000 0.000 0.213 160 L C 2.539 179.251 176.870 -0.264 0.000 1.072 160 L CA 2.242 56.966 54.840 -0.193 0.000 0.755 160 L CB -0.638 41.398 42.059 -0.039 0.000 0.889 160 L HN 0.395 nan 8.230 nan 0.000 0.432 161 R N -1.240 119.192 120.500 -0.112 0.000 2.081 161 R HA -0.148 4.192 4.340 0.000 0.000 0.235 161 R C 2.508 178.811 176.300 0.005 0.000 1.131 161 R CA 1.494 57.587 56.100 -0.013 0.000 0.960 161 R CB -0.812 29.496 30.300 0.013 0.000 0.856 161 R HN 0.510 nan 8.270 nan 0.000 0.436 162 S N 0.904 116.593 115.700 -0.018 0.000 2.368 162 S HA -0.061 4.409 4.470 0.000 0.000 0.224 162 S C 1.981 176.584 174.600 0.006 0.000 1.029 162 S CA 0.906 59.109 58.200 0.005 0.000 0.988 162 S CB -0.084 63.118 63.200 0.005 0.000 0.838 162 S HN 0.215 nan 8.310 nan 0.000 0.462 163 L N 0.236 121.433 121.223 -0.043 0.000 2.056 163 L HA -0.034 4.306 4.340 0.000 0.000 0.207 163 L C 2.533 179.419 176.870 0.026 0.000 1.078 163 L CA 1.605 56.409 54.840 -0.060 0.000 0.749 163 L CB -0.785 41.176 42.059 -0.164 0.000 0.901 163 L HN 0.456 nan 8.230 nan 0.000 0.433 164 H N -0.678 118.389 119.070 -0.005 0.000 2.352 164 H HA -0.236 4.320 4.556 -0.000 0.000 0.299 164 H C 2.279 177.610 175.328 0.005 0.000 1.097 164 H CA 1.456 57.508 56.048 0.007 0.000 1.311 164 H CB 0.267 30.043 29.762 0.023 0.000 1.377 164 H HN 0.372 nan 8.280 nan 0.000 0.504 165 E N 0.980 121.263 120.200 0.139 0.000 2.047 165 E HA -0.207 4.143 4.350 0.000 0.000 0.191 165 E C 2.173 178.806 176.600 0.055 0.000 0.987 165 E CA 1.060 57.507 56.400 0.077 0.000 0.799 165 E CB 0.118 29.853 29.700 0.059 0.000 0.752 165 E HN 0.499 nan 8.360 nan 0.000 0.449 166 Q N 0.208 120.038 119.800 0.050 0.000 2.112 166 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 166 Q C 2.413 178.434 176.000 0.034 0.000 0.987 166 Q CA 1.586 57.415 55.803 0.043 0.000 0.858 166 Q CB -0.161 28.608 28.738 0.050 0.000 0.905 166 Q HN 0.382 nan 8.270 nan 0.000 0.420 167 L N 0.039 121.283 121.223 0.035 0.000 1.976 167 L HA -0.230 4.110 4.340 0.000 0.000 0.209 167 L C 2.703 179.587 176.870 0.023 0.000 1.071 167 L CA 1.400 56.254 54.840 0.024 0.000 0.746 167 L CB -0.427 41.653 42.059 0.036 0.000 0.890 167 L HN 0.189 nan 8.230 nan 0.000 0.432 168 R N 0.403 120.919 120.500 0.027 0.000 2.119 168 R HA -0.209 4.131 4.340 0.000 0.000 0.246 168 R C 1.512 177.823 176.300 0.018 0.000 1.146 168 R CA 1.772 57.882 56.100 0.017 0.000 0.962 168 R CB -0.128 30.183 30.300 0.017 0.000 0.863 168 R HN 0.433 nan 8.270 nan 0.000 0.442 169 E N 0.758 120.972 120.200 0.023 0.000 2.416 169 E HA -0.019 4.331 4.350 0.000 0.000 0.189 169 E C -0.604 176.007 176.600 0.019 0.000 1.091 169 E CA -0.051 56.362 56.400 0.020 0.000 0.889 169 E CB 0.178 29.891 29.700 0.022 0.000 1.015 169 E HN 0.233 nan 8.360 nan 0.000 0.479 170 K N 0.164 120.575 120.400 0.018 0.000 3.679 170 K HA -0.217 4.103 4.320 0.000 0.000 0.274 170 K C 0.726 177.339 176.600 0.021 0.000 0.839 170 K CA 0.273 56.571 56.287 0.018 0.000 0.663 170 K CB -1.397 31.112 32.500 0.016 0.000 1.638 170 K HN 0.313 nan 8.250 nan 0.000 0.443 171 G N 0.422 109.237 108.800 0.026 0.000 3.448 171 G HA2 0.201 4.161 3.960 0.000 0.000 0.261 171 G HA3 0.201 4.161 3.960 0.000 0.000 0.261 171 G C 0.066 174.993 174.900 0.045 0.000 1.173 171 G CA -0.351 44.768 45.100 0.031 0.000 0.835 171 G HN 0.205 nan 8.290 nan 0.000 0.534 172 M N 0.946 120.568 119.600 0.038 0.000 2.326 172 M HA 0.331 4.811 4.480 0.000 0.000 0.306 172 M C -1.008 175.312 176.300 0.033 0.000 1.054 172 M CA -0.831 54.497 55.300 0.047 0.000 0.922 172 M CB 2.580 35.192 32.600 0.020 0.000 1.632 172 M HN 0.189 nan 8.290 nan 0.000 0.436 173 Q N 3.070 122.892 119.800 0.036 0.000 2.307 173 Q HA 0.577 4.917 4.340 0.000 0.000 0.262 173 Q C -1.624 174.394 176.000 0.030 0.000 0.961 173 Q CA -0.595 55.226 55.803 0.029 0.000 0.882 173 Q CB 1.426 30.175 28.738 0.019 0.000 1.264 173 Q HN 0.516 nan 8.270 nan 0.000 0.446 174 K N 2.740 123.167 120.400 0.045 0.000 2.358 174 K HA 0.515 4.835 4.320 0.000 0.000 0.260 174 K C -1.213 175.435 176.600 0.081 0.000 0.956 174 K CA -0.846 55.463 56.287 0.037 0.000 0.834 174 K CB 1.330 33.899 32.500 0.115 0.000 1.102 174 K HN 0.499 nan 8.250 nan 0.000 0.431 175 D N 2.154 122.547 120.400 -0.012 0.000 2.192 175 D HA 0.302 4.942 4.640 0.000 0.000 0.246 175 D C -0.783 175.505 176.300 -0.020 0.000 1.042 175 D CA -0.231 53.803 54.000 0.056 0.000 0.847 175 D CB 1.070 41.888 40.800 0.030 0.000 1.186 175 D HN 0.331 nan 8.370 nan 0.000 0.461 176 Y N 0.242 120.548 120.300 0.009 0.000 2.524 176 Y HA 0.492 5.042 4.550 -0.000 0.000 0.344 176 Y C 0.057 176.013 175.900 0.093 0.000 1.012 176 Y CA -0.909 57.220 58.100 0.049 0.000 1.068 176 Y CB 1.564 40.051 38.460 0.044 0.000 1.249 176 Y HN 0.085 nan 8.280 nan 0.000 0.468 177 L N 2.477 123.905 121.223 0.342 0.000 2.322 177 L HA 0.874 5.214 4.340 0.000 0.000 0.281 177 L C -0.500 176.605 176.870 0.391 0.000 1.014 177 L CA -0.866 54.163 54.840 0.315 0.000 0.815 177 L CB 1.510 43.770 42.059 0.334 0.000 1.247 177 L HN 0.758 nan 8.230 nan 0.000 0.421 178 A N 3.526 126.498 122.820 0.253 0.000 2.393 178 A HA 0.682 5.002 4.320 0.000 0.000 0.306 178 A C -1.376 176.206 177.584 -0.003 0.000 1.050 178 A CA -0.520 51.663 52.037 0.243 0.000 0.724 178 A CB 1.650 20.765 19.000 0.191 0.000 1.248 178 A HN 0.518 nan 8.150 nan 0.000 0.424 179 L N 3.775 124.894 121.223 -0.173 0.000 2.261 179 L HA 0.563 4.903 4.340 0.000 0.000 0.289 179 L C -0.019 176.921 176.870 0.117 0.000 1.059 179 L CA -0.124 54.550 54.840 -0.275 0.000 0.816 179 L CB 0.914 42.541 42.059 -0.720 0.000 1.191 179 L HN 0.723 nan 8.230 nan 0.000 0.431 180 V N 3.061 123.034 119.914 0.098 0.000 2.630 180 V HA 0.603 4.723 4.120 0.000 0.000 0.305 180 V C 0.344 176.378 176.094 -0.100 0.000 1.046 180 V CA -1.131 61.243 62.300 0.123 0.000 0.934 180 V CB 1.393 33.281 31.823 0.107 0.000 1.003 180 V HN 0.821 nan 8.190 nan 0.000 0.451 181 R N 2.315 122.518 120.500 -0.496 0.000 2.538 181 R HA 0.448 4.788 4.340 0.000 0.000 0.282 181 R C 0.820 176.885 176.300 -0.392 0.000 1.009 181 R CA 1.420 56.824 56.100 -1.160 0.000 1.063 181 R CB -0.384 29.356 30.300 -0.934 0.000 0.945 181 R HN 1.963 nan 8.270 nan 0.000 0.414 182 G N 2.834 111.447 108.800 -0.312 0.000 2.645 182 G HA2 -0.254 3.706 3.960 0.000 0.000 0.239 182 G HA3 -0.254 3.706 3.960 0.000 0.000 0.239 182 G C -1.220 173.567 174.900 -0.190 0.000 1.331 182 G CA -0.482 44.552 45.100 -0.110 0.000 0.890 182 G HN 0.589 nan 8.290 nan 0.000 0.572 183 Q N -0.208 119.473 119.800 -0.198 0.000 2.360 183 Q HA 0.224 4.564 4.340 0.000 0.000 0.254 183 Q C 0.083 175.794 176.000 -0.482 0.000 0.975 183 Q CA -0.528 55.142 55.803 -0.222 0.000 0.912 183 Q CB 1.345 30.024 28.738 -0.098 0.000 1.212 183 Q HN 0.593 nan 8.270 nan 0.000 0.452 184 W N 4.823 125.721 121.300 -0.669 0.000 2.251 184 W HA 0.018 4.678 4.660 -0.000 0.000 0.327 184 W C -0.103 176.251 176.519 -0.276 0.000 1.361 184 W CA -0.011 56.974 57.345 -0.599 0.000 1.234 184 W CB 0.799 30.025 29.460 -0.391 0.000 1.212 184 W HN 0.504 nan 8.180 nan 0.000 0.557 185 Q N 3.879 123.379 119.800 -0.501 0.000 2.271 185 Q HA -0.032 4.308 4.340 0.000 0.000 0.273 185 Q C 1.502 177.421 176.000 -0.135 0.000 1.051 185 Q CA 0.554 56.173 55.803 -0.306 0.000 0.901 185 Q CB 0.620 29.033 28.738 -0.541 0.000 1.174 185 Q HN 0.577 nan 8.270 nan 0.000 0.385 186 S N 1.810 117.531 115.700 0.035 0.000 2.423 186 S HA -0.250 4.220 4.470 0.000 0.000 0.238 186 S C 1.496 176.161 174.600 0.109 0.000 1.028 186 S CA 1.785 60.049 58.200 0.108 0.000 1.000 186 S CB -0.573 62.680 63.200 0.089 0.000 0.797 186 S HN 0.855 nan 8.310 nan 0.000 0.487 187 H N 0.319 119.409 119.070 0.032 0.000 2.548 187 H HA 0.294 4.850 4.556 0.000 0.000 0.265 187 H C -0.045 175.306 175.328 0.038 0.000 0.969 187 H CA 0.156 56.220 56.048 0.027 0.000 1.155 187 H CB -0.349 29.408 29.762 -0.009 0.000 1.394 187 H HN 0.291 nan 8.280 nan 0.000 0.570 188 V N 2.750 122.433 119.914 -0.384 0.000 2.372 188 V HA 0.065 4.185 4.120 0.000 0.000 0.261 188 V C 0.460 176.711 176.094 0.262 0.000 1.055 188 V CA 0.127 62.343 62.300 -0.140 0.000 0.930 188 V CB 1.095 32.675 31.823 -0.406 0.000 1.031 188 V HN 0.310 nan 8.190 nan 0.000 0.479 189 K N 2.285 122.832 120.400 0.245 0.000 2.402 189 K HA 0.277 4.597 4.320 0.000 0.000 0.204 189 K C 0.343 177.119 176.600 0.295 0.000 1.056 189 K CA 0.118 56.576 56.287 0.284 0.000 1.069 189 K CB 1.030 33.636 32.500 0.176 0.000 0.888 189 K HN 0.581 nan 8.250 nan 0.000 0.546 190 S N 0.261 116.148 115.700 0.312 0.000 2.566 190 S HA 0.424 4.894 4.470 0.000 0.000 0.273 190 S C -1.527 173.250 174.600 0.295 0.000 1.157 190 S CA -0.681 57.682 58.200 0.272 0.000 0.938 190 S CB 1.380 64.665 63.200 0.141 0.000 1.087 190 S HN -0.135 nan 8.310 nan 0.000 0.474 191 V N 5.014 125.139 119.914 0.351 0.000 2.448 191 V HA 0.566 4.686 4.120 0.000 0.000 0.295 191 V C -0.467 175.560 176.094 -0.113 0.000 1.025 191 V CA -0.541 61.844 62.300 0.142 0.000 0.859 191 V CB 1.617 33.563 31.823 0.205 0.000 0.988 191 V HN 0.885 nan 8.190 nan 0.000 0.431 192 Q N 2.998 122.723 119.800 -0.125 0.000 2.330 192 Q HA 0.843 5.183 4.340 0.000 0.000 0.269 192 Q C -0.710 175.181 176.000 -0.182 0.000 1.022 192 Q CA -0.637 55.084 55.803 -0.137 0.000 0.796 192 Q CB 2.651 31.378 28.738 -0.019 0.000 1.271 192 Q HN 0.931 nan 8.270 nan 0.000 0.450 193 A N 3.417 126.131 122.820 -0.178 0.000 2.530 193 A HA 0.529 4.849 4.320 0.000 0.000 0.297 193 A C -2.847 174.736 177.584 -0.002 0.000 1.059 193 A CA -1.112 50.809 52.037 -0.193 0.000 0.782 193 A CB 1.273 19.952 19.000 -0.535 0.000 1.301 193 A HN 0.414 nan 8.150 nan 0.000 0.394 194 P HA 0.513 nan 4.420 nan 0.000 0.275 194 P C -0.906 176.375 177.300 -0.032 0.000 1.227 194 P CA 0.010 63.099 63.100 -0.019 0.000 0.781 194 P CB 0.855 32.536 31.700 -0.033 0.000 0.906 195 L N 3.413 124.623 121.223 -0.022 0.000 2.341 195 L HA 0.507 4.847 4.340 0.000 0.000 0.278 195 L C -0.088 176.763 176.870 -0.032 0.000 1.005 195 L CA -1.093 53.722 54.840 -0.042 0.000 0.818 195 L CB 1.803 43.816 42.059 -0.077 0.000 1.259 195 L HN 0.232 nan 8.230 nan 0.000 0.418 196 L N 4.181 125.391 121.223 -0.022 0.000 2.325 196 L HA 0.472 4.812 4.340 0.000 0.000 0.281 196 L C -0.284 176.588 176.870 0.003 0.000 1.004 196 L CA -0.264 54.571 54.840 -0.009 0.000 0.823 196 L CB 1.378 43.436 42.059 -0.001 0.000 1.236 196 L HN 0.526 nan 8.230 nan 0.000 0.415 197 K N 3.672 124.070 120.400 -0.004 0.000 2.143 197 K HA 0.449 4.769 4.320 0.000 0.000 0.272 197 K C -0.819 175.791 176.600 0.016 0.000 1.001 197 K CA -0.394 55.895 56.287 0.004 0.000 0.915 197 K CB 0.870 33.354 32.500 -0.027 0.000 1.047 197 K HN 0.747 nan 8.250 nan 0.000 0.458 198 N N 3.462 122.183 118.700 0.035 0.000 2.258 198 N HA 0.338 5.078 4.740 0.000 0.000 0.299 198 N C -1.475 174.054 175.510 0.032 0.000 1.047 198 N CA -0.657 52.412 53.050 0.031 0.000 0.814 198 N CB 1.059 39.569 38.487 0.039 0.000 1.413 198 N HN 0.515 nan 8.380 nan 0.000 0.478 199 I N 3.404 123.987 120.570 0.021 0.000 2.331 199 I HA 0.281 4.451 4.170 0.000 0.000 0.292 199 I C 0.116 176.245 176.117 0.020 0.000 0.998 199 I CA -0.721 60.591 61.300 0.021 0.000 1.267 199 I CB 0.885 38.893 38.000 0.012 0.000 1.386 199 I HN 0.365 nan 8.210 nan 0.000 0.476 200 L N 5.408 126.645 121.223 0.023 0.000 2.468 200 L HA 0.223 4.563 4.340 0.000 0.000 0.254 200 L C 1.512 178.389 176.870 0.012 0.000 1.171 200 L CA -0.322 54.528 54.840 0.018 0.000 0.809 200 L CB 0.349 42.419 42.059 0.018 0.000 1.155 200 L HN 0.631 nan 8.230 nan 0.000 0.473 201 Q N 0.258 120.062 119.800 0.008 0.000 2.135 201 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 201 Q C 2.078 178.080 176.000 0.002 0.000 0.981 201 Q CA 1.909 57.714 55.803 0.004 0.000 0.856 201 Q CB -0.003 28.736 28.738 0.002 0.000 0.902 201 Q HN 0.863 nan 8.270 nan 0.000 0.425 202 S N -1.507 114.195 115.700 0.003 0.000 2.474 202 S HA -0.008 4.462 4.470 0.000 0.000 0.235 202 S C 1.535 176.137 174.600 0.004 0.000 0.997 202 S CA 0.785 58.986 58.200 0.001 0.000 0.949 202 S CB 0.100 63.301 63.200 0.001 0.000 0.766 202 S HN 0.580 nan 8.310 nan 0.000 0.517 203 G N 0.593 109.398 108.800 0.009 0.000 2.217 203 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 203 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 203 G C -0.113 174.801 174.900 0.023 0.000 0.990 203 G CA 0.123 45.231 45.100 0.013 0.000 0.627 203 G HN 0.534 nan 8.290 nan 0.000 0.522 204 E N 0.922 121.137 120.200 0.025 0.000 2.415 204 E HA 0.340 4.690 4.350 0.000 0.000 0.262 204 E C 0.818 177.451 176.600 0.056 0.000 1.038 204 E CA 0.180 56.606 56.400 0.042 0.000 0.921 204 E CB 0.566 30.287 29.700 0.034 0.000 0.950 204 E HN 0.537 nan 8.360 nan 0.000 0.438 205 R N 1.230 121.785 120.500 0.091 0.000 2.486 205 R HA 0.606 4.946 4.340 0.000 0.000 0.286 205 R C -0.298 176.115 176.300 0.188 0.000 0.999 205 R CA -0.707 55.449 56.100 0.092 0.000 0.993 205 R CB 0.940 31.243 30.300 0.005 0.000 1.084 205 R HN 0.327 nan 8.270 nan 0.000 0.487 206 I N 1.838 122.507 120.570 0.165 0.000 2.607 206 I HA 0.299 4.469 4.170 0.000 0.000 0.290 206 I C -1.450 174.815 176.117 0.246 0.000 1.129 206 I CA -0.638 60.809 61.300 0.245 0.000 1.042 206 I CB 2.305 40.383 38.000 0.131 0.000 1.242 206 I HN 0.445 nan 8.210 nan 0.000 0.421 207 V N 6.143 126.289 119.914 0.386 0.000 2.588 207 V HA 0.765 4.885 4.120 0.000 0.000 0.304 207 V C -1.171 175.008 176.094 0.141 0.000 1.042 207 V CA -0.471 61.944 62.300 0.193 0.000 0.877 207 V CB 2.013 33.889 31.823 0.088 0.000 0.996 207 V HN 0.672 nan 8.190 nan 0.000 0.425 208 R N 3.521 124.062 120.500 0.069 0.000 2.599 208 R HA 0.582 4.922 4.340 0.000 0.000 0.295 208 R C -0.991 175.303 176.300 -0.010 0.000 0.963 208 R CA -0.869 55.261 56.100 0.051 0.000 0.883 208 R CB 2.209 32.548 30.300 0.066 0.000 1.171 208 R HN 0.702 nan 8.270 nan 0.000 0.450 209 V N 2.473 122.365 119.914 -0.037 0.000 2.475 209 V HA 0.007 4.127 4.120 0.000 0.000 0.292 209 V C 0.606 176.662 176.094 -0.064 0.000 1.003 209 V CA 0.821 63.057 62.300 -0.107 0.000 1.120 209 V CB 0.501 32.173 31.823 -0.252 0.000 0.937 209 V HN 0.848 nan 8.190 nan 0.000 0.476 210 S N 3.903 119.568 115.700 -0.060 0.000 2.543 210 S HA 0.354 4.824 4.470 0.000 0.000 0.271 210 S C 0.132 174.713 174.600 -0.033 0.000 1.148 210 S CA -0.659 57.522 58.200 -0.032 0.000 0.914 210 S CB 2.023 65.217 63.200 -0.010 0.000 1.096 210 S HN 0.552 nan 8.310 nan 0.000 0.471 211 Q N 1.669 121.455 119.800 -0.023 0.000 2.364 211 Q HA 0.098 4.438 4.340 0.000 0.000 0.207 211 Q C 1.201 177.194 176.000 -0.012 0.000 0.970 211 Q CA 1.615 57.407 55.803 -0.018 0.000 0.888 211 Q CB 0.026 28.758 28.738 -0.010 0.000 0.951 211 Q HN 0.781 nan 8.270 nan 0.000 0.469 212 E N -0.827 119.367 120.200 -0.009 0.000 2.489 212 E HA 0.117 4.467 4.350 0.000 0.000 0.193 212 E C 0.265 176.861 176.600 -0.008 0.000 1.057 212 E CA 0.344 56.740 56.400 -0.006 0.000 0.866 212 E CB 0.344 30.043 29.700 -0.002 0.000 0.916 212 E HN 0.296 nan 8.360 nan 0.000 0.500 213 G N 0.905 109.698 108.800 -0.013 0.000 2.511 213 G HA2 0.233 4.193 3.960 0.000 0.000 0.316 213 G HA3 0.233 4.193 3.960 0.000 0.000 0.316 213 G C -0.238 174.654 174.900 -0.013 0.000 1.210 213 G CA -0.644 44.447 45.100 -0.014 0.000 0.969 213 G HN -0.087 nan 8.290 nan 0.000 0.492 214 K N 1.487 121.878 120.400 -0.014 0.000 2.448 214 K HA 0.133 4.453 4.320 0.000 0.000 0.278 214 K C -2.311 174.288 176.600 -0.001 0.000 1.009 214 K CA -1.003 55.278 56.287 -0.010 0.000 0.995 214 K CB 0.819 33.310 32.500 -0.014 0.000 0.917 214 K HN 0.262 nan 8.250 nan 0.000 0.481 215 P HA 0.027 nan 4.420 nan 0.000 0.271 215 P C -0.895 176.427 177.300 0.037 0.000 1.216 215 P CA -0.051 63.059 63.100 0.017 0.000 0.771 215 P CB 0.840 32.548 31.700 0.013 0.000 0.864 216 S N 1.450 117.198 115.700 0.079 0.000 2.548 216 S HA 0.430 4.900 4.470 0.000 0.000 0.276 216 S C -0.934 173.800 174.600 0.224 0.000 1.129 216 S CA -0.648 57.637 58.200 0.141 0.000 0.931 216 S CB 2.074 65.360 63.200 0.143 0.000 1.068 216 S HN 0.541 nan 8.310 nan 0.000 0.480 217 E N 1.384 121.701 120.200 0.195 0.000 2.256 217 E HA 0.569 4.919 4.350 0.000 0.000 0.268 217 E C -1.510 175.184 176.600 0.156 0.000 0.877 217 E CA -0.530 55.970 56.400 0.167 0.000 0.757 217 E CB 1.417 31.162 29.700 0.074 0.000 1.183 217 E HN 0.544 nan 8.360 nan 0.000 0.418 218 T N 3.780 118.442 114.554 0.180 0.000 2.824 218 T HA 0.466 4.816 4.350 0.000 0.000 0.282 218 T C -0.361 174.225 174.700 -0.191 0.000 0.993 218 T CA -0.761 61.308 62.100 -0.051 0.000 0.967 218 T CB 1.083 69.920 68.868 -0.050 0.000 0.960 218 T HN 0.358 nan 8.240 nan 0.000 0.441 219 R N 1.675 122.003 120.500 -0.287 0.000 2.428 219 R HA 0.677 5.017 4.340 0.000 0.000 0.294 219 R C -1.033 174.974 176.300 -0.488 0.000 1.000 219 R CA -0.527 55.458 56.100 -0.193 0.000 0.960 219 R CB 0.950 31.215 30.300 -0.058 0.000 1.076 219 R HN 0.474 nan 8.270 nan 0.000 0.475 220 F N 0.723 120.704 119.950 0.053 0.000 2.577 220 F HA 0.505 5.032 4.527 -0.000 0.000 0.318 220 F C 0.141 175.926 175.800 -0.025 0.000 1.065 220 F CA -0.822 57.144 58.000 -0.057 0.000 0.929 220 F CB 2.016 40.929 39.000 -0.144 0.000 1.237 220 F HN 0.173 nan 8.300 nan 0.000 0.468 221 K N 1.505 121.957 120.400 0.086 0.000 2.525 221 K HA 0.511 4.831 4.320 0.000 0.000 0.254 221 K C -1.869 174.720 176.600 -0.018 0.000 0.934 221 K CA -0.707 55.615 56.287 0.058 0.000 0.802 221 K CB 2.735 35.258 32.500 0.038 0.000 1.295 221 K HN 0.562 nan 8.250 nan 0.000 0.433 222 V N 4.370 124.288 119.914 0.007 0.000 2.521 222 V HA 0.064 4.184 4.120 0.000 0.000 0.286 222 V C 0.513 176.578 176.094 -0.048 0.000 1.034 222 V CA 0.713 62.991 62.300 -0.037 0.000 1.045 222 V CB 1.122 32.953 31.823 0.013 0.000 0.974 222 V HN 0.875 nan 8.190 nan 0.000 0.480 223 E N 4.393 124.543 120.200 -0.083 0.000 2.206 223 E HA 0.262 4.612 4.350 0.000 0.000 0.195 223 E C 0.332 176.865 176.600 -0.111 0.000 0.935 223 E CA 0.377 56.736 56.400 -0.068 0.000 0.875 223 E CB 0.709 30.385 29.700 -0.039 0.000 0.841 223 E HN 0.813 nan 8.360 nan 0.000 0.477 224 E N 0.147 120.219 120.200 -0.213 0.000 2.422 224 E HA 0.198 4.548 4.350 0.000 0.000 0.289 224 E C -1.111 175.100 176.600 -0.648 0.000 0.985 224 E CA -0.409 55.774 56.400 -0.362 0.000 0.812 224 E CB 1.599 31.099 29.700 -0.332 0.000 1.226 224 E HN -0.156 nan 8.360 nan 0.000 0.419 225 R N 2.742 122.893 120.500 -0.581 0.000 2.312 225 R HA 0.435 4.775 4.340 0.000 0.000 0.311 225 R C -0.971 174.962 176.300 -0.612 0.000 1.004 225 R CA -0.282 55.518 56.100 -0.500 0.000 0.902 225 R CB 0.612 30.778 30.300 -0.224 0.000 1.073 225 R HN 0.372 nan 8.270 nan 0.000 0.457 226 Y N -0.819 119.421 120.300 -0.100 0.000 2.662 226 Y HA 0.397 4.947 4.550 0.000 0.000 0.335 226 Y C 1.225 177.051 175.900 -0.124 0.000 1.066 226 Y CA -0.928 57.093 58.100 -0.132 0.000 1.116 226 Y CB 0.674 39.008 38.460 -0.209 0.000 1.308 226 Y HN 0.593 nan 8.280 nan 0.000 0.502 227 A N 0.815 123.667 122.820 0.053 0.000 1.858 227 A HA -0.156 4.164 4.320 0.000 0.000 0.216 227 A C 1.275 178.935 177.584 0.127 0.000 1.190 227 A CA 2.214 54.296 52.037 0.075 0.000 0.617 227 A CB -1.019 18.063 19.000 0.136 0.000 0.827 227 A HN 0.799 nan 8.150 nan 0.000 0.443 228 F N -3.120 116.915 119.950 0.142 0.000 2.683 228 F HA 0.781 5.308 4.527 0.000 0.000 0.306 228 F C 0.198 176.080 175.800 0.137 0.000 1.102 228 F CA -0.601 57.475 58.000 0.128 0.000 1.244 228 F CB -0.209 38.885 39.000 0.157 0.000 1.029 228 F HN 0.288 nan 8.300 nan 0.000 0.545 229 A N -0.063 122.692 122.820 -0.109 0.000 2.594 229 A HA 0.854 5.174 4.320 0.000 0.000 0.291 229 A C -0.890 176.730 177.584 0.060 0.000 1.105 229 A CA -0.647 51.396 52.037 0.009 0.000 0.694 229 A CB 1.155 20.250 19.000 0.157 0.000 1.291 229 A HN 0.129 nan 8.150 nan 0.000 0.410 230 T N 0.779 115.355 114.554 0.037 0.000 2.952 230 T HA 0.506 4.856 4.350 0.000 0.000 0.305 230 T C -1.256 173.401 174.700 -0.072 0.000 1.064 230 T CA -0.334 61.718 62.100 -0.081 0.000 1.008 230 T CB 1.365 70.166 68.868 -0.112 0.000 1.078 230 T HN 0.767 nan 8.240 nan 0.000 0.459 231 L N 4.748 125.879 121.223 -0.153 0.000 2.265 231 L HA 0.693 5.033 4.340 0.000 0.000 0.288 231 L C -0.389 176.395 176.870 -0.142 0.000 1.058 231 L CA -0.359 54.412 54.840 -0.114 0.000 0.809 231 L CB 0.502 42.537 42.059 -0.040 0.000 1.179 231 L HN 0.586 nan 8.230 nan 0.000 0.429 232 V N 2.823 122.653 119.914 -0.141 0.000 2.628 232 V HA 0.629 4.749 4.120 0.000 0.000 0.306 232 V C -0.049 176.020 176.094 -0.041 0.000 1.045 232 V CA -1.026 61.171 62.300 -0.172 0.000 0.905 232 V CB 1.535 33.090 31.823 -0.447 0.000 0.997 232 V HN 0.826 nan 8.190 nan 0.000 0.436 233 R N 2.390 122.877 120.500 -0.022 0.000 2.389 233 R HA 0.573 4.913 4.340 0.000 0.000 0.295 233 R C -1.158 175.128 176.300 -0.023 0.000 1.075 233 R CA -0.184 55.928 56.100 0.020 0.000 1.005 233 R CB 0.587 30.900 30.300 0.022 0.000 0.987 233 R HN 0.956 nan 8.270 nan 0.000 0.452 234 C N 2.799 122.091 119.300 -0.014 0.000 2.322 234 C HA 0.391 4.851 4.460 0.000 0.000 0.324 234 C C -0.501 174.428 174.990 -0.102 0.000 1.249 234 C CA -0.738 58.152 59.018 -0.213 0.000 1.453 234 C CB 1.188 28.834 27.740 -0.156 0.000 2.145 234 C HN 0.735 nan 8.230 nan 0.000 0.466 235 S N 4.930 120.508 115.700 -0.204 0.000 2.577 235 S HA 0.390 4.860 4.470 0.000 0.000 0.294 235 S C -2.545 171.975 174.600 -0.133 0.000 1.161 235 S CA -0.702 57.454 58.200 -0.074 0.000 1.143 235 S CB 0.587 63.763 63.200 -0.041 0.000 0.991 235 S HN 0.630 nan 8.310 nan 0.000 0.475 236 P HA 0.153 nan 4.420 nan 0.000 0.271 236 P C 0.558 177.840 177.300 -0.031 0.000 1.220 236 P CA -0.228 62.813 63.100 -0.098 0.000 0.768 236 P CB 1.003 32.636 31.700 -0.112 0.000 0.848 237 V N 2.516 122.419 119.914 -0.019 0.000 2.326 237 V HA -0.044 4.076 4.120 0.000 0.000 0.238 237 V C 1.529 177.629 176.094 0.010 0.000 1.038 237 V CA 2.046 64.348 62.300 0.003 0.000 1.032 237 V CB -1.261 30.570 31.823 0.012 0.000 0.675 237 V HN 0.630 nan 8.190 nan 0.000 0.467 238 T N -0.387 114.175 114.554 0.015 0.000 2.748 238 T HA 0.386 4.736 4.350 0.000 0.000 0.304 238 T C 0.594 175.289 174.700 -0.009 0.000 1.041 238 T CA 0.219 62.324 62.100 0.007 0.000 1.033 238 T CB 1.152 70.029 68.868 0.015 0.000 0.995 238 T HN 0.476 nan 8.240 nan 0.000 0.536 239 G N 0.644 109.437 108.800 -0.012 0.000 4.828 239 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 239 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 239 G C 0.070 174.951 174.900 -0.032 0.000 1.288 239 G CA -0.789 44.303 45.100 -0.013 0.000 0.987 239 G HN 0.516 nan 8.290 nan 0.000 0.587 240 R N 0.312 120.775 120.500 -0.062 0.000 2.774 240 R HA 0.383 4.723 4.340 0.000 0.000 0.269 240 R C 0.792 177.034 176.300 -0.097 0.000 1.068 240 R CA -0.024 56.029 56.100 -0.079 0.000 1.180 240 R CB -0.094 30.149 30.300 -0.094 0.000 1.077 240 R HN 0.107 nan 8.270 nan 0.000 0.513 241 T N 2.977 117.460 114.554 -0.117 0.000 2.908 241 T HA -0.035 4.315 4.350 0.000 0.000 0.301 241 T C 0.078 174.676 174.700 -0.170 0.000 1.019 241 T CA 0.434 62.414 62.100 -0.198 0.000 1.152 241 T CB -0.360 68.349 68.868 -0.265 0.000 0.966 241 T HN 0.705 nan 8.240 nan 0.000 0.540 242 H N -0.080 118.970 119.070 -0.033 0.000 2.731 242 H HA -0.250 4.306 4.556 -0.000 0.000 0.305 242 H C 1.727 176.943 175.328 -0.186 0.000 1.132 242 H CA 0.693 56.708 56.048 -0.054 0.000 1.148 242 H CB -0.752 29.028 29.762 0.029 0.000 1.379 242 H HN 0.728 nan 8.280 nan 0.000 0.398 243 Q N 0.970 120.697 119.800 -0.122 0.000 2.084 243 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 243 Q C 2.082 177.909 176.000 -0.288 0.000 0.978 243 Q CA 1.952 57.568 55.803 -0.312 0.000 0.844 243 Q CB 0.053 28.596 28.738 -0.324 0.000 0.898 243 Q HN 0.747 nan 8.270 nan 0.000 0.426 244 I N 0.298 120.767 120.570 -0.169 0.000 2.179 244 I HA -0.285 3.885 4.170 0.000 0.000 0.242 244 I C 2.600 178.755 176.117 0.063 0.000 1.088 244 I CA 1.249 62.523 61.300 -0.044 0.000 1.357 244 I CB -0.288 37.602 38.000 -0.184 0.000 1.051 244 I HN 0.174 nan 8.210 nan 0.000 0.409 245 R N 0.227 120.734 120.500 0.011 0.000 2.096 245 R HA -0.156 4.184 4.340 0.000 0.000 0.240 245 R C 2.269 178.518 176.300 -0.085 0.000 1.139 245 R CA 1.584 57.703 56.100 0.032 0.000 0.952 245 R CB -0.609 29.730 30.300 0.065 0.000 0.854 245 R HN 0.236 nan 8.270 nan 0.000 0.436 246 V N -0.201 119.550 119.914 -0.273 0.000 2.407 246 V HA -0.185 3.935 4.120 0.000 0.000 0.245 246 V C 1.885 178.032 176.094 0.089 0.000 1.041 246 V CA 1.632 63.760 62.300 -0.287 0.000 1.040 246 V CB -0.571 31.014 31.823 -0.398 0.000 0.671 246 V HN 0.408 nan 8.190 nan 0.000 0.455 247 H N 0.450 119.574 119.070 0.090 0.000 2.389 247 H HA -0.133 4.423 4.556 0.000 0.000 0.299 247 H C 2.511 178.007 175.328 0.279 0.000 1.081 247 H CA 1.608 57.800 56.048 0.240 0.000 1.345 247 H CB 0.061 30.024 29.762 0.336 0.000 1.393 247 H HN 0.610 nan 8.280 nan 0.000 0.520 248 T N -1.027 113.754 114.554 0.377 0.000 2.777 248 T HA -0.222 4.128 4.350 0.000 0.000 0.266 248 T C 1.958 176.797 174.700 0.232 0.000 1.040 248 T CA 1.278 63.565 62.100 0.310 0.000 1.141 248 T CB -0.235 68.779 68.868 0.244 0.000 0.868 248 T HN 0.372 nan 8.240 nan 0.000 0.444 249 Q N -0.240 119.674 119.800 0.190 0.000 1.948 249 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 249 Q C 2.205 178.273 176.000 0.114 0.000 0.992 249 Q CA 1.829 57.719 55.803 0.146 0.000 0.849 249 Q CB -0.513 28.315 28.738 0.150 0.000 0.918 249 Q HN 0.594 nan 8.270 nan 0.000 0.421 250 Y N 0.479 120.800 120.300 0.035 0.000 2.132 250 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 250 Y C 1.823 177.675 175.900 -0.080 0.000 1.193 250 Y CA 1.860 59.961 58.100 0.000 0.000 1.157 250 Y CB -0.584 37.903 38.460 0.045 0.000 0.966 250 Y HN 0.287 nan 8.280 nan 0.000 0.511 251 A N -0.823 121.897 122.820 -0.168 0.000 2.259 251 A HA 0.355 4.675 4.320 0.000 0.000 0.208 251 A C 1.895 179.106 177.584 -0.622 0.000 1.201 251 A CA 0.879 52.653 52.037 -0.438 0.000 0.824 251 A CB -1.363 17.394 19.000 -0.404 0.000 0.838 251 A HN 1.067 nan 8.150 nan 0.000 0.485 252 G N -1.267 107.264 108.800 -0.448 0.000 2.143 252 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 252 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 252 G C -0.027 174.547 174.900 -0.543 0.000 0.981 252 G CA 0.551 45.353 45.100 -0.498 0.000 0.665 252 G HN 0.842 nan 8.290 nan 0.000 0.528 253 H N 0.381 119.422 119.070 -0.049 0.000 2.348 253 H HA 0.400 4.956 4.556 0.000 0.000 0.232 253 H C -2.633 172.751 175.328 0.093 0.000 1.419 253 H CA -1.939 54.124 56.048 0.025 0.000 1.416 253 H CB 1.307 31.176 29.762 0.178 0.000 1.510 253 H HN 0.221 nan 8.280 nan 0.000 0.507 254 P HA 0.015 nan 4.420 nan 0.000 0.272 254 P C 0.205 177.665 177.300 0.268 0.000 1.223 254 P CA -0.132 63.088 63.100 0.199 0.000 0.784 254 P CB 1.180 32.990 31.700 0.182 0.000 0.923 255 I N 1.058 121.809 120.570 0.301 0.000 2.575 255 I HA 0.201 4.371 4.170 0.000 0.000 0.285 255 I C 0.871 177.260 176.117 0.453 0.000 1.085 255 I CA -0.542 60.971 61.300 0.356 0.000 1.403 255 I CB 0.653 38.832 38.000 0.298 0.000 1.409 255 I HN 0.350 nan 8.210 nan 0.000 0.557 256 A N 5.472 128.619 122.820 0.544 0.000 2.567 256 A HA 0.120 4.440 4.320 0.000 0.000 0.240 256 A C 0.279 178.119 177.584 0.427 0.000 1.053 256 A CA 0.108 52.376 52.037 0.386 0.000 0.755 256 A CB -0.677 18.510 19.000 0.312 0.000 0.978 256 A HN 0.748 nan 8.150 nan 0.000 0.507 257 F N -0.354 119.639 119.950 0.071 0.000 3.084 257 F HA -0.169 4.358 4.527 -0.000 0.000 0.286 257 F C 0.527 176.372 175.800 0.075 0.000 0.855 257 F CA 1.358 59.389 58.000 0.053 0.000 1.091 257 F CB -1.397 37.621 39.000 0.030 0.000 1.177 257 F HN 0.723 nan 8.300 nan 0.000 0.542 258 D N 1.870 122.383 120.400 0.189 0.000 2.402 258 D HA 0.096 4.736 4.640 0.000 0.000 0.235 258 D C 0.924 177.247 176.300 0.037 0.000 1.226 258 D CA 0.094 54.177 54.000 0.139 0.000 0.918 258 D CB 0.393 41.315 40.800 0.203 0.000 1.043 258 D HN 0.380 nan 8.370 nan 0.000 0.506 259 D N 2.309 122.707 120.400 -0.004 0.000 2.332 259 D HA -0.044 4.596 4.640 0.000 0.000 0.244 259 D C 0.841 177.051 176.300 -0.150 0.000 1.136 259 D CA 0.220 54.187 54.000 -0.056 0.000 0.884 259 D CB 0.089 40.875 40.800 -0.023 0.000 0.906 259 D HN 0.419 nan 8.370 nan 0.000 0.520 260 R N -1.355 118.978 120.500 -0.278 0.000 2.470 260 R HA 0.160 4.500 4.340 0.000 0.000 0.210 260 R C 0.384 176.319 176.300 -0.608 0.000 0.873 260 R CA 0.097 55.858 56.100 -0.565 0.000 1.015 260 R CB 0.139 29.799 30.300 -1.066 0.000 1.348 260 R HN 0.141 nan 8.270 nan 0.000 0.650 261 Y N 0.459 120.769 120.300 0.017 0.000 2.626 261 Y HA 0.430 4.980 4.550 0.000 0.000 0.248 261 Y C 1.033 176.975 175.900 0.069 0.000 1.147 261 Y CA -0.612 57.515 58.100 0.045 0.000 1.219 261 Y CB 0.930 39.421 38.460 0.052 0.000 1.279 261 Y HN 0.037 nan 8.280 nan 0.000 0.541 262 G N -0.279 108.612 108.800 0.151 0.000 2.532 262 G HA2 0.334 4.294 3.960 0.000 0.000 0.291 262 G HA3 0.334 4.294 3.960 0.000 0.000 0.291 262 G C -1.288 173.681 174.900 0.115 0.000 1.349 262 G CA -0.272 44.925 45.100 0.161 0.000 1.038 262 G HN 0.044 nan 8.290 nan 0.000 0.518 263 D N -1.106 119.376 120.400 0.137 0.000 2.440 263 D HA 0.253 4.893 4.640 0.000 0.000 0.252 263 D C 1.496 177.829 176.300 0.055 0.000 1.180 263 D CA -0.715 53.352 54.000 0.112 0.000 0.894 263 D CB 0.871 41.772 40.800 0.169 0.000 1.111 263 D HN 0.098 nan 8.370 nan 0.000 0.544 264 R N 2.057 122.548 120.500 -0.015 0.000 2.204 264 R HA -0.147 4.193 4.340 0.000 0.000 0.253 264 R C 0.942 177.202 176.300 -0.067 0.000 1.172 264 R CA 1.030 57.083 56.100 -0.079 0.000 0.994 264 R CB -0.019 30.244 30.300 -0.061 0.000 0.874 264 R HN 0.563 nan 8.270 nan 0.000 0.462 265 E N -0.670 119.531 120.200 0.003 0.000 2.190 265 E HA -0.043 4.307 4.350 0.000 0.000 0.191 265 E C 1.643 178.284 176.600 0.069 0.000 0.978 265 E CA 0.237 56.645 56.400 0.013 0.000 0.839 265 E CB -0.317 29.395 29.700 0.020 0.000 0.787 265 E HN 0.183 nan 8.360 nan 0.000 0.473 266 F N 2.898 122.822 119.950 -0.043 0.000 2.146 266 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 266 F C 1.404 177.195 175.800 -0.015 0.000 1.096 266 F CA 1.298 59.306 58.000 0.013 0.000 1.275 266 F CB -0.163 38.884 39.000 0.078 0.000 1.008 266 F HN -0.122 nan 8.300 nan 0.000 0.480 267 D N 0.086 120.321 120.400 -0.274 0.000 2.097 267 D HA -0.185 4.455 4.640 0.000 0.000 0.195 267 D C 2.446 178.545 176.300 -0.336 0.000 0.989 267 D CA 1.355 54.983 54.000 -0.621 0.000 0.827 267 D CB -0.552 39.687 40.800 -0.936 0.000 0.966 267 D HN 0.270 nan 8.370 nan 0.000 0.456 268 R N 0.822 121.202 120.500 -0.200 0.000 2.096 268 R HA -0.223 4.117 4.340 0.000 0.000 0.240 268 R C 2.149 178.392 176.300 -0.095 0.000 1.139 268 R CA 1.819 57.856 56.100 -0.105 0.000 0.952 268 R CB -0.299 29.953 30.300 -0.079 0.000 0.854 268 R HN 0.200 nan 8.270 nan 0.000 0.436 269 Q N 0.225 119.943 119.800 -0.138 0.000 2.181 269 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 269 Q C 2.134 178.028 176.000 -0.177 0.000 0.980 269 Q CA 1.496 57.141 55.803 -0.263 0.000 0.862 269 Q CB 0.017 28.507 28.738 -0.413 0.000 0.905 269 Q HN 0.474 nan 8.270 nan 0.000 0.429 270 L N -0.951 120.263 121.223 -0.015 0.000 2.162 270 L HA -0.084 4.256 4.340 0.000 0.000 0.205 270 L C 2.303 179.270 176.870 0.161 0.000 1.086 270 L CA 1.139 56.083 54.840 0.174 0.000 0.778 270 L CB -0.178 41.967 42.059 0.142 0.000 0.928 270 L HN 0.206 nan 8.230 nan 0.000 0.446 271 T N -0.646 114.000 114.554 0.153 0.000 2.746 271 T HA -0.184 4.166 4.350 0.000 0.000 0.267 271 T C 1.656 176.394 174.700 0.063 0.000 1.039 271 T CA 1.353 63.533 62.100 0.134 0.000 1.142 271 T CB -0.133 68.822 68.868 0.145 0.000 0.866 271 T HN 0.381 nan 8.240 nan 0.000 0.444 272 E N 1.217 121.433 120.200 0.027 0.000 2.106 272 E HA 0.034 4.384 4.350 0.000 0.000 0.192 272 E C 2.370 178.988 176.600 0.029 0.000 0.984 272 E CA 0.796 57.199 56.400 0.006 0.000 0.806 272 E CB -0.171 29.508 29.700 -0.034 0.000 0.750 272 E HN 0.447 nan 8.360 nan 0.000 0.458 273 A N 0.835 123.695 122.820 0.066 0.000 2.248 273 A HA 0.084 4.404 4.320 0.000 0.000 0.210 273 A C 1.667 179.299 177.584 0.080 0.000 1.174 273 A CA 0.867 52.975 52.037 0.119 0.000 0.750 273 A CB -0.745 18.419 19.000 0.274 0.000 0.780 273 A HN 0.327 nan 8.150 nan 0.000 0.478 274 G N -0.550 108.285 108.800 0.059 0.000 2.295 274 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 274 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 274 G C 0.773 175.686 174.900 0.021 0.000 1.055 274 G CA 1.260 46.381 45.100 0.034 0.000 0.922 274 G HN 1.225 nan 8.290 nan 0.000 0.503 275 T N -3.413 111.157 114.554 0.026 0.000 2.985 275 T HA 0.342 4.692 4.350 0.000 0.000 0.266 275 T C 2.593 177.271 174.700 -0.037 0.000 1.076 275 T CA 1.579 63.677 62.100 -0.002 0.000 1.135 275 T CB 0.029 68.903 68.868 0.010 0.000 0.890 275 T HN 2.198 nan 8.240 nan 0.000 0.480 276 G N 0.944 109.717 108.800 -0.045 0.000 2.162 276 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 276 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 276 G C -0.039 174.758 174.900 -0.172 0.000 0.976 276 G CA 0.139 45.191 45.100 -0.081 0.000 0.655 276 G HN 0.755 nan 8.290 nan 0.000 0.533 277 L N 0.702 121.785 121.223 -0.234 0.000 2.540 277 L HA 0.519 4.859 4.340 0.000 0.000 0.276 277 L C 0.913 177.269 176.870 -0.856 0.000 1.212 277 L CA 1.064 55.635 54.840 -0.449 0.000 0.893 277 L CB 0.736 42.562 42.059 -0.388 0.000 1.138 277 L HN 0.165 nan 8.230 nan 0.000 0.491 278 N N 2.614 120.908 118.700 -0.677 0.000 2.143 278 N HA 0.222 4.962 4.740 0.000 0.000 0.229 278 N C -1.170 174.127 175.510 -0.355 0.000 1.294 278 N CA -0.189 52.567 53.050 -0.490 0.000 0.883 278 N CB 0.415 38.753 38.487 -0.247 0.000 1.148 278 N HN 0.741 nan 8.380 nan 0.000 0.511 279 R N -0.952 119.317 120.500 -0.386 0.000 2.664 279 R HA 0.335 4.675 4.340 0.000 0.000 0.266 279 R C -1.311 175.003 176.300 0.024 0.000 1.046 279 R CA -0.934 55.102 56.100 -0.106 0.000 0.885 279 R CB 0.410 30.641 30.300 -0.114 0.000 1.254 279 R HN -0.091 nan 8.270 nan 0.000 0.465 280 L N 2.020 123.320 121.223 0.128 0.000 2.678 280 L HA 0.023 4.363 4.340 0.000 0.000 0.285 280 L C -0.680 176.299 176.870 0.183 0.000 1.233 280 L CA 0.917 55.873 54.840 0.195 0.000 0.920 280 L CB -0.098 42.051 42.059 0.151 0.000 1.176 280 L HN 0.676 nan 8.230 nan 0.000 0.495 281 F N 7.142 127.187 119.950 0.157 0.000 2.541 281 F HA 0.416 4.943 4.527 -0.000 0.000 0.351 281 F C -0.614 175.290 175.800 0.173 0.000 1.209 281 F CA -0.698 57.386 58.000 0.139 0.000 1.277 281 F CB 0.308 39.390 39.000 0.138 0.000 1.632 281 F HN 0.464 nan 8.300 nan 0.000 0.619 282 L N 4.647 126.072 121.223 0.336 0.000 2.482 282 L HA 0.384 4.724 4.340 0.000 0.000 0.269 282 L C -1.938 175.136 176.870 0.340 0.000 0.967 282 L CA -0.568 54.495 54.840 0.372 0.000 0.851 282 L CB 1.321 43.554 42.059 0.290 0.000 1.242 282 L HN 0.393 nan 8.230 nan 0.000 0.404 283 H N 4.001 123.223 119.070 0.252 0.000 2.658 283 H HA 0.766 5.322 4.556 -0.000 0.000 0.337 283 H C -0.512 174.854 175.328 0.064 0.000 1.009 283 H CA -0.138 55.981 56.048 0.118 0.000 1.231 283 H CB 1.906 31.689 29.762 0.035 0.000 1.508 283 H HN 0.824 nan 8.280 nan 0.000 0.517 284 A N 4.319 126.826 122.820 -0.520 0.000 2.541 284 A HA 0.417 4.737 4.320 0.000 0.000 0.293 284 A C 1.307 178.468 177.584 -0.704 0.000 1.307 284 A CA 0.408 51.924 52.037 -0.869 0.000 0.978 284 A CB -0.962 17.574 19.000 -0.773 0.000 1.111 284 A HN 0.953 nan 8.150 nan 0.000 0.535 285 A N 2.551 125.167 122.820 -0.340 0.000 1.930 285 A HA 0.492 4.812 4.320 0.000 0.000 0.215 285 A C 1.252 178.800 177.584 -0.060 0.000 1.176 285 A CA 1.495 53.504 52.037 -0.047 0.000 0.632 285 A CB -0.071 19.002 19.000 0.123 0.000 0.819 285 A HN 1.990 nan 8.150 nan 0.000 0.445 286 A N -1.576 121.179 122.820 -0.108 0.000 2.574 286 A HA 0.633 4.953 4.320 0.000 0.000 0.297 286 A C -1.637 175.910 177.584 -0.062 0.000 1.062 286 A CA -0.392 51.615 52.037 -0.051 0.000 0.686 286 A CB 1.165 20.158 19.000 -0.012 0.000 1.285 286 A HN 0.870 nan 8.150 nan 0.000 0.403 287 L N 0.926 122.148 121.223 -0.001 0.000 2.436 287 L HA 0.714 5.054 4.340 0.000 0.000 0.268 287 L C -0.652 176.295 176.870 0.129 0.000 0.974 287 L CA -0.263 54.607 54.840 0.049 0.000 0.826 287 L CB 1.801 43.889 42.059 0.049 0.000 1.291 287 L HN 0.737 nan 8.230 nan 0.000 0.406 288 K N 4.979 125.450 120.400 0.119 0.000 2.345 288 K HA 0.751 5.071 4.320 0.000 0.000 0.255 288 K C -1.667 175.023 176.600 0.150 0.000 0.934 288 K CA -0.489 55.828 56.287 0.050 0.000 0.801 288 K CB 1.286 33.779 32.500 -0.012 0.000 1.137 288 K HN 0.572 nan 8.250 nan 0.000 0.424 289 F N -1.314 118.600 119.950 -0.060 0.000 2.779 289 F HA 0.411 4.938 4.527 0.000 0.000 0.316 289 F C -1.280 174.493 175.800 -0.044 0.000 1.164 289 F CA -1.053 56.913 58.000 -0.057 0.000 0.924 289 F CB 1.281 40.236 39.000 -0.076 0.000 1.348 289 F HN 0.155 nan 8.300 nan 0.000 0.467 290 T N 1.362 115.986 114.554 0.118 0.000 2.743 290 T HA 0.164 4.514 4.350 0.000 0.000 0.292 290 T C -0.591 174.213 174.700 0.174 0.000 0.972 290 T CA -0.218 61.895 62.100 0.022 0.000 0.967 290 T CB -0.085 68.807 68.868 0.041 0.000 0.926 290 T HN 0.701 nan 8.240 nan 0.000 0.459 291 H N 6.472 125.508 119.070 -0.057 0.000 3.070 291 H HA 0.013 4.569 4.556 0.000 0.000 0.313 291 H C -1.587 173.759 175.328 0.030 0.000 0.997 291 H CA -1.340 54.745 56.048 0.061 0.000 1.438 291 H CB 1.255 30.971 29.762 -0.077 0.000 1.455 291 H HN 0.341 nan 8.280 nan 0.000 0.575 292 P HA -0.031 nan 4.420 nan 0.000 0.225 292 P C 1.185 178.479 177.300 -0.011 0.000 1.156 292 P CA 1.170 64.264 63.100 -0.010 0.000 0.787 292 P CB 0.246 31.921 31.700 -0.041 0.000 0.802 293 G N -0.348 108.419 108.800 -0.056 0.000 2.497 293 G HA2 -0.084 3.876 3.960 0.000 0.000 0.210 293 G HA3 -0.084 3.876 3.960 0.000 0.000 0.210 293 G C 1.496 176.353 174.900 -0.071 0.000 1.177 293 G CA 0.720 45.647 45.100 -0.289 0.000 0.822 293 G HN 0.143 nan 8.290 nan 0.000 0.550 294 T N 0.540 115.078 114.554 -0.027 0.000 3.023 294 T HA 0.237 4.587 4.350 0.000 0.000 0.266 294 T C 2.054 176.715 174.700 -0.066 0.000 1.093 294 T CA 1.492 63.496 62.100 -0.160 0.000 1.129 294 T CB -0.301 68.307 68.868 -0.435 0.000 0.899 294 T HN 0.884 nan 8.240 nan 0.000 0.491 295 G N 1.633 110.437 108.800 0.006 0.000 2.196 295 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 295 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 295 G C -0.007 174.874 174.900 -0.030 0.000 0.975 295 G CA 0.427 45.526 45.100 -0.001 0.000 0.648 295 G HN 0.545 nan 8.290 nan 0.000 0.538 296 E N -0.150 120.010 120.200 -0.067 0.000 2.343 296 E HA 0.452 4.802 4.350 0.000 0.000 0.269 296 E C 0.565 177.082 176.600 -0.139 0.000 1.047 296 E CA -0.731 55.609 56.400 -0.100 0.000 0.874 296 E CB 1.746 31.373 29.700 -0.122 0.000 1.033 296 E HN 0.083 nan 8.360 nan 0.000 0.409 297 V N 4.187 124.010 119.914 -0.151 0.000 2.655 297 V HA 0.010 4.130 4.120 0.000 0.000 0.300 297 V C 0.319 176.226 176.094 -0.312 0.000 1.044 297 V CA 0.849 63.020 62.300 -0.214 0.000 1.095 297 V CB 0.202 31.938 31.823 -0.146 0.000 0.952 297 V HN 0.601 nan 8.190 nan 0.000 0.485 298 M N 5.590 124.868 119.600 -0.536 0.000 2.395 298 M HA 0.542 5.022 4.480 0.000 0.000 0.307 298 M C -0.481 175.516 176.300 -0.506 0.000 1.091 298 M CA -0.545 54.394 55.300 -0.601 0.000 0.919 298 M CB 2.563 34.610 32.600 -0.922 0.000 1.662 298 M HN 0.521 nan 8.290 nan 0.000 0.440 299 R N 3.235 123.567 120.500 -0.279 0.000 2.409 299 R HA 0.633 4.973 4.340 0.000 0.000 0.313 299 R C -1.595 174.661 176.300 -0.073 0.000 0.953 299 R CA -0.425 55.590 56.100 -0.142 0.000 0.849 299 R CB 1.060 31.305 30.300 -0.091 0.000 1.171 299 R HN 0.635 nan 8.270 nan 0.000 0.458 300 I N 3.418 123.989 120.570 0.002 0.000 2.433 300 I HA 0.349 4.519 4.170 0.000 0.000 0.292 300 I C -0.100 176.041 176.117 0.040 0.000 1.001 300 I CA -0.596 60.731 61.300 0.045 0.000 1.119 300 I CB 1.866 39.939 38.000 0.122 0.000 1.289 300 I HN 0.643 nan 8.210 nan 0.000 0.438 301 E N 3.984 124.208 120.200 0.040 0.000 2.195 301 E HA 0.699 5.049 4.350 0.000 0.000 0.271 301 E C -0.789 175.847 176.600 0.060 0.000 0.923 301 E CA -0.803 55.622 56.400 0.041 0.000 0.790 301 E CB 2.807 32.532 29.700 0.042 0.000 1.155 301 E HN 0.699 nan 8.360 nan 0.000 0.402 302 A N 4.235 127.099 122.820 0.073 0.000 2.304 302 A HA 0.523 4.843 4.320 0.000 0.000 0.314 302 A C -2.508 175.233 177.584 0.263 0.000 1.187 302 A CA -1.732 50.380 52.037 0.125 0.000 0.810 302 A CB 0.695 19.726 19.000 0.052 0.000 1.183 302 A HN 0.300 nan 8.150 nan 0.000 0.487 303 P HA 0.077 nan 4.420 nan 0.000 0.265 303 P C 0.128 177.388 177.300 -0.066 0.000 1.193 303 P CA 0.389 63.523 63.100 0.057 0.000 0.765 303 P CB 0.306 32.021 31.700 0.025 0.000 0.823 304 M N 2.470 121.876 119.600 -0.324 0.000 2.250 304 M HA 0.015 4.495 4.480 0.000 0.000 0.325 304 M C 0.930 177.066 176.300 -0.273 0.000 1.084 304 M CA 0.432 55.382 55.300 -0.584 0.000 1.161 304 M CB 0.033 32.361 32.600 -0.453 0.000 1.481 304 M HN 0.438 nan 8.290 nan 0.000 0.449 305 D N 1.089 121.334 120.400 -0.257 0.000 2.411 305 D HA 0.064 4.704 4.640 0.000 0.000 0.251 305 D C 0.542 176.758 176.300 -0.140 0.000 1.201 305 D CA -0.374 53.537 54.000 -0.148 0.000 0.996 305 D CB 0.514 41.244 40.800 -0.117 0.000 1.101 305 D HN 0.417 nan 8.370 nan 0.000 0.504 306 E N 0.441 120.582 120.200 -0.097 0.000 2.110 306 E HA -0.092 4.258 4.350 0.000 0.000 0.193 306 E C 2.115 178.660 176.600 -0.092 0.000 0.988 306 E CA 1.413 57.765 56.400 -0.079 0.000 0.804 306 E CB -0.860 28.805 29.700 -0.058 0.000 0.745 306 E HN 0.750 nan 8.360 nan 0.000 0.458 307 G N 1.432 110.164 108.800 -0.114 0.000 2.446 307 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 307 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 307 G C 1.760 176.568 174.900 -0.153 0.000 1.168 307 G CA 0.770 45.791 45.100 -0.131 0.000 0.771 307 G HN 0.184 nan 8.290 nan 0.000 0.551 308 L N -0.174 120.909 121.223 -0.235 0.000 2.027 308 L HA -0.051 4.289 4.340 0.000 0.000 0.206 308 L C 3.001 179.841 176.870 -0.050 0.000 1.074 308 L CA 1.348 55.998 54.840 -0.316 0.000 0.745 308 L CB -0.432 41.235 42.059 -0.653 0.000 0.898 308 L HN 0.179 nan 8.230 nan 0.000 0.433 309 K N 0.151 120.512 120.400 -0.065 0.000 2.009 309 K HA -0.254 4.066 4.320 0.000 0.000 0.210 309 K C 2.599 179.198 176.600 -0.002 0.000 1.049 309 K CA 2.149 58.431 56.287 -0.009 0.000 0.929 309 K CB -0.350 32.131 32.500 -0.031 0.000 0.714 309 K HN 0.283 nan 8.250 nan 0.000 0.440 310 R N 1.020 121.504 120.500 -0.026 0.000 2.094 310 R HA -0.210 4.130 4.340 0.000 0.000 0.239 310 R C 2.346 178.632 176.300 -0.023 0.000 1.137 310 R CA 2.133 58.217 56.100 -0.027 0.000 0.943 310 R CB -2.076 28.200 30.300 -0.038 0.000 0.850 310 R HN 0.596 nan 8.270 nan 0.000 0.433 311 C N 0.296 119.590 119.300 -0.011 0.000 2.385 311 C HA -0.099 4.361 4.460 0.000 0.000 0.275 311 C C 2.595 177.549 174.990 -0.059 0.000 1.207 311 C CA 1.368 60.386 59.018 -0.000 0.000 1.760 311 C CB -1.176 26.620 27.740 0.094 0.000 2.051 311 C HN 0.693 nan 8.230 nan 0.000 0.467 312 L N 0.172 121.390 121.223 -0.007 0.000 2.027 312 L HA -0.173 4.167 4.340 0.000 0.000 0.206 312 L C 2.957 179.738 176.870 -0.148 0.000 1.074 312 L CA 2.079 56.845 54.840 -0.124 0.000 0.745 312 L CB -0.916 41.185 42.059 0.071 0.000 0.898 312 L HN 0.501 nan 8.230 nan 0.000 0.433 313 Q N -0.112 119.659 119.800 -0.048 0.000 2.077 313 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 313 Q C 2.203 178.167 176.000 -0.059 0.000 0.989 313 Q CA 1.405 57.189 55.803 -0.032 0.000 0.853 313 Q CB -0.142 28.590 28.738 -0.010 0.000 0.907 313 Q HN 0.352 nan 8.270 nan 0.000 0.418 314 K N 0.748 121.105 120.400 -0.072 0.000 2.044 314 K HA -0.152 4.168 4.320 0.000 0.000 0.210 314 K C 2.118 178.654 176.600 -0.107 0.000 1.049 314 K CA 1.251 57.500 56.287 -0.064 0.000 0.927 314 K CB -0.429 32.044 32.500 -0.045 0.000 0.713 314 K HN 0.302 nan 8.250 nan 0.000 0.443 315 L N 0.202 121.275 121.223 -0.250 0.000 2.156 315 L HA -0.027 4.313 4.340 0.000 0.000 0.208 315 L C 2.797 179.507 176.870 -0.267 0.000 1.095 315 L CA 0.661 55.264 54.840 -0.395 0.000 0.770 315 L CB -0.411 41.136 42.059 -0.853 0.000 0.914 315 L HN 0.167 nan 8.230 nan 0.000 0.439 316 R N 0.837 121.229 120.500 -0.181 0.000 2.070 316 R HA -0.097 4.243 4.340 0.000 0.000 0.233 316 R C 0.552 176.887 176.300 0.059 0.000 1.137 316 R CA 1.427 57.579 56.100 0.087 0.000 0.945 316 R CB 0.046 30.413 30.300 0.111 0.000 0.845 316 R HN 0.497 nan 8.270 nan 0.000 0.430 317 N N 0.000 118.710 118.700 0.017 0.000 1.763 317 N HA 0.000 4.740 4.740 0.000 0.000 0.220 317 N CA 0.000 53.064 53.050 0.023 0.000 0.885 317 N CB 0.000 38.498 38.487 0.018 0.000 1.341 317 N HN 0.000 nan 8.380 nan 0.000 0.667