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 1rf1_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLAAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDDPSDKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLT 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.914 175.900 0.023 0.000 1.272 96 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 96 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 97 E N 1.698 121.195 120.200 -1.170 0.000 2.380 97 E HA 0.602 4.941 4.350 -0.017 0.000 0.280 97 E C -0.594 175.373 176.600 -1.056 0.000 1.100 97 E CA 0.560 56.444 56.400 -0.859 0.000 0.608 97 E CB 0.079 29.433 29.700 -0.576 0.000 1.174 97 E HN 0.833 nan 8.360 nan 0.000 0.413 98 A N 0.959 123.463 122.820 -0.527 0.000 2.325 98 A HA 0.635 4.945 4.320 -0.017 0.000 0.260 98 A C 0.587 178.086 177.584 -0.142 0.000 1.133 98 A CA 0.236 52.169 52.037 -0.172 0.000 0.801 98 A CB 0.278 19.306 19.000 0.046 0.000 1.092 98 A HN 0.713 nan 8.150 nan 0.000 0.504 99 S N -1.053 114.591 115.700 -0.093 0.000 2.646 99 S HA 0.448 4.908 4.470 -0.017 0.000 0.276 99 S C 0.961 175.340 174.600 -0.369 0.000 1.222 99 S CA -0.331 57.768 58.200 -0.169 0.000 1.014 99 S CB 0.559 63.708 63.200 -0.085 0.000 0.991 99 S HN 0.478 nan 8.310 nan 0.000 0.533 100 I N 0.584 120.882 120.570 -0.453 0.000 2.335 100 I HA -0.187 3.973 4.170 -0.017 0.000 0.251 100 I C 1.534 177.459 176.117 -0.319 0.000 1.129 100 I CA 1.020 61.941 61.300 -0.631 0.000 1.402 100 I CB -0.654 37.166 38.000 -0.300 0.000 1.069 100 I HN 0.525 nan 8.210 nan 0.000 0.424 101 L N -0.001 121.120 121.223 -0.170 0.000 2.265 101 L HA -0.147 4.182 4.340 -0.017 0.000 0.215 101 L C 2.388 179.243 176.870 -0.025 0.000 1.117 101 L CA 1.705 56.504 54.840 -0.068 0.000 0.782 101 L CB -1.316 40.717 42.059 -0.044 0.000 0.914 101 L HN 0.148 nan 8.230 nan 0.000 0.441 102 T N -2.468 112.068 114.554 -0.031 0.000 2.978 102 T HA -0.059 4.281 4.350 -0.017 0.000 0.262 102 T C 1.710 176.498 174.700 0.147 0.000 1.063 102 T CA 0.593 62.726 62.100 0.054 0.000 1.140 102 T CB -0.259 68.653 68.868 0.073 0.000 0.886 102 T HN 0.459 nan 8.240 nan 0.000 0.470 103 H N 0.982 120.056 119.070 0.008 0.000 2.394 103 H HA -0.141 4.405 4.556 -0.017 0.000 0.297 103 H C 1.856 177.196 175.328 0.020 0.000 1.113 103 H CA 1.356 57.411 56.048 0.011 0.000 1.277 103 H CB 0.059 29.821 29.762 0.001 0.000 1.370 103 H HN 0.385 nan 8.280 nan 0.000 0.506 104 D N -0.247 120.242 120.400 0.148 0.000 2.123 104 D HA -0.088 4.542 4.640 -0.017 0.000 0.200 104 D C 2.275 178.624 176.300 0.081 0.000 0.976 104 D CA 1.097 55.152 54.000 0.091 0.000 0.831 104 D CB -0.069 40.769 40.800 0.063 0.000 0.974 104 D HN 0.135 nan 8.370 nan 0.000 0.469 105 S N -0.288 115.457 115.700 0.076 0.000 2.368 105 S HA -0.183 4.277 4.470 -0.017 0.000 0.225 105 S C 2.003 176.660 174.600 0.096 0.000 1.030 105 S CA 1.194 59.435 58.200 0.069 0.000 0.999 105 S CB -0.347 62.880 63.200 0.046 0.000 0.844 105 S HN 0.196 nan 8.310 nan 0.000 0.459 106 S N 1.062 116.824 115.700 0.103 0.000 2.357 106 S HA 0.017 4.476 4.470 -0.017 0.000 0.221 106 S C 1.843 176.531 174.600 0.146 0.000 1.031 106 S CA 0.434 58.714 58.200 0.134 0.000 0.982 106 S CB -0.415 62.848 63.200 0.106 0.000 0.853 106 S HN 0.366 nan 8.310 nan 0.000 0.458 107 I N 2.024 122.649 120.570 0.090 0.000 2.248 107 I HA -0.175 3.985 4.170 -0.017 0.000 0.248 107 I C 2.198 178.354 176.117 0.065 0.000 1.107 107 I CA 1.624 62.957 61.300 0.054 0.000 1.373 107 I CB -0.718 37.304 38.000 0.036 0.000 1.055 107 I HN 0.383 nan 8.210 nan 0.000 0.418 108 R N -1.315 119.240 120.500 0.090 0.000 2.161 108 R HA -0.162 4.168 4.340 -0.017 0.000 0.213 108 R C 2.162 178.532 176.300 0.117 0.000 1.055 108 R CA 0.757 56.908 56.100 0.086 0.000 0.996 108 R CB -0.441 29.908 30.300 0.082 0.000 0.901 108 R HN 0.346 nan 8.270 nan 0.000 0.456 109 Y N 1.670 121.988 120.300 0.029 0.000 2.224 109 Y HA -0.153 4.389 4.550 -0.014 0.000 0.289 109 Y C 1.658 177.581 175.900 0.038 0.000 1.146 109 Y CA 1.338 59.457 58.100 0.031 0.000 1.182 109 Y CB -0.140 38.336 38.460 0.028 0.000 0.983 109 Y HN -0.067 nan 8.280 nan 0.000 0.524 110 L N -0.326 120.834 121.223 -0.105 0.000 2.044 110 L HA -0.211 4.118 4.340 -0.017 0.000 0.205 110 L C 2.438 179.260 176.870 -0.081 0.000 1.075 110 L CA 1.490 56.222 54.840 -0.180 0.000 0.747 110 L CB -0.746 41.276 42.059 -0.062 0.000 0.903 110 L HN 0.218 nan 8.230 nan 0.000 0.435 111 Q N 0.146 119.941 119.800 -0.009 0.000 2.181 111 Q HA -0.234 4.096 4.340 -0.017 0.000 0.205 111 Q C 1.977 178.021 176.000 0.073 0.000 0.980 111 Q CA 1.498 57.342 55.803 0.068 0.000 0.862 111 Q CB -0.125 28.645 28.738 0.053 0.000 0.905 111 Q HN 0.558 nan 8.270 nan 0.000 0.429 112 E N 0.723 120.921 120.200 -0.003 0.000 2.072 112 E HA -0.132 4.208 4.350 -0.017 0.000 0.190 112 E C 2.077 178.637 176.600 -0.067 0.000 0.982 112 E CA 1.145 57.533 56.400 -0.021 0.000 0.803 112 E CB -0.103 29.597 29.700 0.001 0.000 0.755 112 E HN 0.545 nan 8.360 nan 0.000 0.453 113 I N -1.302 119.178 120.570 -0.150 0.000 2.876 113 I HA -0.094 4.066 4.170 -0.017 0.000 0.264 113 I C 2.329 178.405 176.117 -0.068 0.000 1.204 113 I CA 0.582 61.794 61.300 -0.147 0.000 1.485 113 I CB -0.240 37.601 38.000 -0.265 0.000 1.103 113 I HN 0.007 nan 8.210 nan 0.000 0.446 114 Y N 2.996 123.221 120.300 -0.125 0.000 2.133 114 Y HA -0.190 4.358 4.550 -0.002 0.000 0.287 114 Y C 2.105 177.970 175.900 -0.059 0.000 1.134 114 Y CA 2.023 60.074 58.100 -0.083 0.000 1.133 114 Y CB -0.919 37.498 38.460 -0.072 0.000 0.987 114 Y HN 0.234 nan 8.280 nan 0.000 0.502 115 N N -0.695 117.819 118.700 -0.310 0.000 2.120 115 N HA -0.217 4.513 4.740 -0.017 0.000 0.188 115 N C 2.082 177.441 175.510 -0.252 0.000 1.024 115 N CA 1.142 53.977 53.050 -0.359 0.000 0.852 115 N CB -0.362 38.050 38.487 -0.125 0.000 1.003 115 N HN 0.344 nan 8.380 nan 0.000 0.424 116 S N 1.181 116.787 115.700 -0.156 0.000 2.370 116 S HA -0.162 4.298 4.470 -0.017 0.000 0.226 116 S C 1.613 176.138 174.600 -0.126 0.000 1.033 116 S CA 1.421 59.555 58.200 -0.110 0.000 1.011 116 S CB -0.375 62.780 63.200 -0.075 0.000 0.852 116 S HN 0.318 nan 8.310 nan 0.000 0.457 117 N N 0.792 119.398 118.700 -0.155 0.000 2.058 117 N HA -0.072 4.657 4.740 -0.017 0.000 0.191 117 N C 1.801 177.211 175.510 -0.167 0.000 1.037 117 N CA 1.393 54.363 53.050 -0.134 0.000 0.848 117 N CB -0.356 38.069 38.487 -0.104 0.000 1.021 117 N HN 0.547 nan 8.380 nan 0.000 0.422 118 N N 0.557 119.083 118.700 -0.290 0.000 2.192 118 N HA -0.232 4.497 4.740 -0.017 0.000 0.188 118 N C 1.821 177.239 175.510 -0.154 0.000 1.013 118 N CA 0.837 53.734 53.050 -0.254 0.000 0.863 118 N CB -0.003 38.254 38.487 -0.384 0.000 0.990 118 N HN 0.245 nan 8.380 nan 0.000 0.430 119 Q N 1.765 121.479 119.800 -0.143 0.000 1.990 119 Q HA -0.080 4.250 4.340 -0.017 0.000 0.200 119 Q C 1.553 177.512 176.000 -0.068 0.000 0.980 119 Q CA 1.646 57.394 55.803 -0.092 0.000 0.832 119 Q CB -0.023 28.667 28.738 -0.081 0.000 0.897 119 Q HN 0.140 nan 8.270 nan 0.000 0.427 120 K N -0.088 120.273 120.400 -0.066 0.000 2.127 120 K HA -0.171 4.139 4.320 -0.017 0.000 0.208 120 K C 2.103 178.677 176.600 -0.042 0.000 1.047 120 K CA 1.683 57.942 56.287 -0.047 0.000 0.927 120 K CB -0.352 32.123 32.500 -0.042 0.000 0.716 120 K HN 0.307 nan 8.250 nan 0.000 0.450 121 I N 0.443 120.982 120.570 -0.052 0.000 2.226 121 I HA -0.264 3.895 4.170 -0.017 0.000 0.245 121 I C 2.203 178.298 176.117 -0.036 0.000 1.100 121 I CA 0.978 62.253 61.300 -0.042 0.000 1.374 121 I CB -0.313 37.658 38.000 -0.048 0.000 1.057 121 I HN -0.054 nan 8.210 nan 0.000 0.413 122 V N 1.666 121.554 119.914 -0.043 0.000 2.324 122 V HA -0.298 3.812 4.120 -0.017 0.000 0.250 122 V C 2.107 178.185 176.094 -0.027 0.000 1.060 122 V CA 2.046 64.325 62.300 -0.035 0.000 1.042 122 V CB -0.831 30.969 31.823 -0.039 0.000 0.650 122 V HN 0.496 nan 8.190 nan 0.000 0.450 123 N N -0.260 118.423 118.700 -0.028 0.000 2.250 123 N HA -0.066 4.663 4.740 -0.017 0.000 0.181 123 N C 1.662 177.161 175.510 -0.018 0.000 1.017 123 N CA 0.925 53.962 53.050 -0.022 0.000 0.866 123 N CB -0.376 38.098 38.487 -0.022 0.000 0.985 123 N HN 0.371 nan 8.380 nan 0.000 0.429 124 L N 1.975 123.186 121.223 -0.020 0.000 1.994 124 L HA -0.074 4.256 4.340 -0.017 0.000 0.208 124 L C 1.940 178.802 176.870 -0.013 0.000 1.071 124 L CA 1.762 56.593 54.840 -0.016 0.000 0.745 124 L CB -0.551 41.498 42.059 -0.016 0.000 0.892 124 L HN -0.040 nan 8.230 nan 0.000 0.431 125 K N -0.670 119.721 120.400 -0.015 0.000 2.074 125 K HA -0.276 4.034 4.320 -0.017 0.000 0.209 125 K C 2.055 178.648 176.600 -0.011 0.000 1.048 125 K CA 1.729 58.008 56.287 -0.012 0.000 0.926 125 K CB -0.193 32.299 32.500 -0.013 0.000 0.713 125 K HN 0.324 nan 8.250 nan 0.000 0.444 126 E N 1.527 121.720 120.200 -0.012 0.000 2.051 126 E HA -0.165 4.174 4.350 -0.017 0.000 0.192 126 E C 1.605 178.199 176.600 -0.009 0.000 0.991 126 E CA 1.643 58.037 56.400 -0.011 0.000 0.799 126 E CB 0.047 29.740 29.700 -0.012 0.000 0.748 126 E HN 0.106 nan 8.360 nan 0.000 0.449 127 K N -0.266 120.128 120.400 -0.010 0.000 2.147 127 K HA -0.088 4.222 4.320 -0.017 0.000 0.205 127 K C 2.056 178.651 176.600 -0.007 0.000 1.049 127 K CA 1.240 57.522 56.287 -0.008 0.000 0.936 127 K CB -0.091 32.404 32.500 -0.009 0.000 0.722 127 K HN 0.084 nan 8.250 nan 0.000 0.446 128 V N 1.118 121.027 119.914 -0.007 0.000 2.490 128 V HA -0.242 3.867 4.120 -0.017 0.000 0.250 128 V C 2.323 178.414 176.094 -0.006 0.000 1.061 128 V CA 1.896 64.192 62.300 -0.006 0.000 1.064 128 V CB -0.603 31.216 31.823 -0.006 0.000 0.670 128 V HN 0.328 nan 8.190 nan 0.000 0.461 129 A N -0.364 122.452 122.820 -0.006 0.000 1.858 129 A HA -0.280 4.030 4.320 -0.017 0.000 0.216 129 A C 2.182 179.763 177.584 -0.005 0.000 1.190 129 A CA 1.857 53.890 52.037 -0.006 0.000 0.617 129 A CB -0.521 18.476 19.000 -0.006 0.000 0.827 129 A HN 0.594 nan 8.150 nan 0.000 0.443 130 Q N -1.014 118.783 119.800 -0.006 0.000 2.181 130 Q HA -0.170 4.160 4.340 -0.017 0.000 0.205 130 Q C 2.014 178.011 176.000 -0.005 0.000 0.980 130 Q CA 1.400 57.200 55.803 -0.005 0.000 0.862 130 Q CB -0.370 28.364 28.738 -0.006 0.000 0.905 130 Q HN 0.615 nan 8.270 nan 0.000 0.429 131 L N 0.520 121.740 121.223 -0.005 0.000 2.027 131 L HA -0.072 4.257 4.340 -0.017 0.000 0.206 131 L C 2.197 179.064 176.870 -0.004 0.000 1.074 131 L CA 1.946 56.783 54.840 -0.005 0.000 0.745 131 L CB -0.772 41.285 42.059 -0.005 0.000 0.898 131 L HN 0.107 nan 8.230 nan 0.000 0.433 132 A N -0.111 122.707 122.820 -0.004 0.000 1.917 132 A HA -0.195 4.114 4.320 -0.017 0.000 0.219 132 A C 2.420 180.001 177.584 -0.004 0.000 1.182 132 A CA 1.939 53.974 52.037 -0.004 0.000 0.633 132 A CB -1.296 17.701 19.000 -0.004 0.000 0.819 132 A HN 0.608 nan 8.150 nan 0.000 0.448 133 A N -1.411 121.407 122.820 -0.004 0.000 2.125 133 A HA -0.135 4.174 4.320 -0.017 0.000 0.219 133 A C 1.987 179.568 177.584 -0.005 0.000 1.156 133 A CA 1.413 53.448 52.037 -0.004 0.000 0.671 133 A CB -0.325 18.672 19.000 -0.005 0.000 0.794 133 A HN 0.652 nan 8.150 nan 0.000 0.459 134 Q N -1.851 117.947 119.800 -0.005 0.000 2.384 134 Q HA 0.058 4.387 4.340 -0.017 0.000 0.207 134 Q C 0.231 176.228 176.000 -0.005 0.000 0.904 134 Q CA 0.312 56.112 55.803 -0.005 0.000 0.933 134 Q CB 0.287 29.022 28.738 -0.005 0.000 1.077 134 Q HN 0.643 nan 8.270 nan 0.000 0.522 135 C N 1.636 120.933 119.300 -0.004 0.000 2.422 135 C HA 0.273 4.723 4.460 -0.017 0.000 0.301 135 C C 1.375 176.363 174.990 -0.004 0.000 1.444 135 C CA -0.517 58.499 59.018 -0.004 0.000 1.771 135 C CB -0.347 27.391 27.740 -0.004 0.000 2.834 135 C HN 0.358 nan 8.230 nan 0.000 0.545 136 Q N 0.613 120.410 119.800 -0.005 0.000 2.394 136 Q HA 0.141 4.471 4.340 -0.017 0.000 0.218 136 Q C 0.585 176.583 176.000 -0.005 0.000 0.907 136 Q CA 0.549 56.349 55.803 -0.004 0.000 0.919 136 Q CB 0.315 29.050 28.738 -0.004 0.000 1.051 136 Q HN 0.719 nan 8.270 nan 0.000 0.538 137 E N 2.456 122.652 120.200 -0.006 0.000 2.390 137 E HA 0.214 4.554 4.350 -0.017 0.000 0.261 137 E C -2.024 174.572 176.600 -0.007 0.000 1.076 137 E CA -1.336 55.060 56.400 -0.006 0.000 0.905 137 E CB 0.142 29.838 29.700 -0.007 0.000 0.984 137 E HN 0.058 nan 8.360 nan 0.000 0.427 138 P HA 0.125 nan 4.420 nan 0.000 0.279 138 P C -0.747 176.548 177.300 -0.009 0.000 1.276 138 P CA -0.623 62.472 63.100 -0.007 0.000 0.801 138 P CB 0.536 32.232 31.700 -0.007 0.000 1.127 139 C N 0.645 119.940 119.300 -0.009 0.000 2.679 139 C HA 0.150 4.600 4.460 -0.017 0.000 0.417 139 C C 0.922 175.904 174.990 -0.013 0.000 1.302 139 C CA -0.021 58.990 59.018 -0.011 0.000 1.973 139 C CB -1.077 26.656 27.740 -0.011 0.000 2.715 139 C HN 0.414 nan 8.230 nan 0.000 0.628 140 K N 2.329 122.720 120.400 -0.015 0.000 2.349 140 K HA 0.126 4.435 4.320 -0.017 0.000 0.288 140 K C -0.094 176.493 176.600 -0.021 0.000 1.058 140 K CA 0.332 56.608 56.287 -0.018 0.000 0.953 140 K CB 0.118 32.608 32.500 -0.018 0.000 0.997 140 K HN 0.619 nan 8.250 nan 0.000 0.477 141 D N 2.524 122.909 120.400 -0.024 0.000 2.312 141 D HA 0.004 4.634 4.640 -0.017 0.000 0.252 141 D C 0.653 176.933 176.300 -0.034 0.000 1.150 141 D CA 0.052 54.036 54.000 -0.028 0.000 0.870 141 D CB 1.344 42.127 40.800 -0.028 0.000 1.153 141 D HN 0.723 nan 8.370 nan 0.000 0.457 142 T N 0.148 114.683 114.554 -0.032 0.000 2.821 142 T HA -0.098 4.242 4.350 -0.017 0.000 0.267 142 T C 1.325 175.999 174.700 -0.043 0.000 1.046 142 T CA 0.690 62.770 62.100 -0.034 0.000 1.139 142 T CB -0.352 68.499 68.868 -0.028 0.000 0.871 142 T HN 0.248 nan 8.240 nan 0.000 0.454 143 V N 0.900 120.787 119.914 -0.045 0.000 2.530 143 V HA 0.550 4.659 4.120 -0.017 0.000 0.282 143 V C -0.879 175.169 176.094 -0.077 0.000 1.048 143 V CA -0.816 61.451 62.300 -0.055 0.000 0.997 143 V CB 0.609 32.403 31.823 -0.048 0.000 0.987 143 V HN 0.551 nan 8.190 nan 0.000 0.477 144 Q N 4.655 124.387 119.800 -0.114 0.000 2.421 144 Q HA 0.661 4.990 4.340 -0.017 0.000 0.280 144 Q C -1.248 174.614 176.000 -0.229 0.000 1.085 144 Q CA -0.787 54.920 55.803 -0.159 0.000 0.807 144 Q CB 3.124 31.749 28.738 -0.189 0.000 1.405 144 Q HN 0.829 nan 8.270 nan 0.000 0.419 145 I N 1.436 121.874 120.570 -0.221 0.000 2.377 145 I HA 0.302 4.462 4.170 -0.017 0.000 0.293 145 I C -0.377 175.559 176.117 -0.301 0.000 0.987 145 I CA -0.786 60.362 61.300 -0.254 0.000 1.185 145 I CB 0.971 38.846 38.000 -0.209 0.000 1.341 145 I HN 0.545 nan 8.210 nan 0.000 0.455 146 H N 3.323 122.158 119.070 -0.392 0.000 2.771 146 H HA 0.041 4.587 4.556 -0.017 0.000 0.364 146 H C 0.121 175.378 175.328 -0.119 0.000 1.133 146 H CA 0.224 56.068 56.048 -0.339 0.000 1.423 146 H CB 0.689 30.026 29.762 -0.710 0.000 1.425 146 H HN 0.546 nan 8.280 nan 0.000 0.606 147 D N 0.893 121.342 120.400 0.082 0.000 2.149 147 D HA -0.016 4.614 4.640 -0.017 0.000 0.201 147 D C 0.272 176.663 176.300 0.151 0.000 0.972 147 D CA 0.636 54.699 54.000 0.104 0.000 0.835 147 D CB 0.100 40.941 40.800 0.067 0.000 0.966 147 D HN 0.412 nan 8.370 nan 0.000 0.476 148 I N 0.832 121.520 120.570 0.196 0.000 2.683 148 I HA 0.004 4.163 4.170 -0.017 0.000 0.286 148 I C 0.759 177.015 176.117 0.230 0.000 1.175 148 I CA 0.478 61.893 61.300 0.191 0.000 1.429 148 I CB 0.626 38.741 38.000 0.191 0.000 1.371 148 I HN -0.047 nan 8.210 nan 0.000 0.569 149 T N 3.512 118.145 114.554 0.132 0.000 2.864 149 T HA 0.863 5.202 4.350 -0.017 0.000 0.289 149 T C -0.337 174.380 174.700 0.028 0.000 1.082 149 T CA -0.107 62.057 62.100 0.107 0.000 1.009 149 T CB 1.970 70.897 68.868 0.097 0.000 1.234 149 T HN 0.931 nan 8.240 nan 0.000 0.526 150 G N 0.634 109.431 108.800 -0.006 0.000 2.427 150 G HA2 0.312 4.261 3.960 -0.017 0.000 0.306 150 G HA3 0.312 4.261 3.960 -0.017 0.000 0.306 150 G C -0.180 174.690 174.900 -0.049 0.000 1.280 150 G CA -0.479 44.602 45.100 -0.031 0.000 0.837 150 G HN 0.661 nan 8.290 nan 0.000 0.482 151 K N -0.321 120.056 120.400 -0.038 0.000 2.155 151 K HA 0.147 4.457 4.320 -0.017 0.000 0.203 151 K C 0.202 176.782 176.600 -0.032 0.000 1.052 151 K CA 1.819 58.087 56.287 -0.031 0.000 0.948 151 K CB -0.056 32.443 32.500 -0.003 0.000 0.728 151 K HN 0.666 nan 8.250 nan 0.000 0.448 152 D N -3.382 117.002 120.400 -0.026 0.000 2.713 152 D HA 0.076 4.706 4.640 -0.017 0.000 0.306 152 D C 0.312 176.579 176.300 -0.055 0.000 1.299 152 D CA -0.763 53.233 54.000 -0.006 0.000 0.823 152 D CB 0.152 41.021 40.800 0.115 0.000 1.353 152 D HN -0.211 nan 8.370 nan 0.000 0.447 153 c N -0.819 117.746 118.600 -0.059 0.000 2.413 153 c HA -0.119 4.441 4.570 -0.017 0.000 0.276 153 c C 2.414 176.396 174.090 -0.180 0.000 1.248 153 c CA 1.516 57.746 56.329 -0.165 0.000 1.742 153 c CB -1.052 41.377 42.510 -0.136 0.000 2.017 153 c HN 0.715 nan 8.230 nan 0.000 0.481 154 Q N 1.497 121.218 119.800 -0.130 0.000 2.084 154 Q HA -0.176 4.153 4.340 -0.017 0.000 0.202 154 Q C 1.654 177.572 176.000 -0.138 0.000 0.978 154 Q CA 2.207 57.909 55.803 -0.167 0.000 0.844 154 Q CB -0.625 27.997 28.738 -0.194 0.000 0.898 154 Q HN 0.662 nan 8.270 nan 0.000 0.426 155 D N -0.626 119.715 120.400 -0.099 0.000 2.117 155 D HA -0.133 4.497 4.640 -0.017 0.000 0.197 155 D C 1.747 177.988 176.300 -0.098 0.000 0.987 155 D CA 1.238 55.190 54.000 -0.080 0.000 0.829 155 D CB -0.168 40.602 40.800 -0.050 0.000 0.961 155 D HN 0.426 nan 8.370 nan 0.000 0.460 156 I N 0.223 120.710 120.570 -0.139 0.000 2.252 156 I HA -0.214 3.945 4.170 -0.017 0.000 0.245 156 I C 2.435 178.445 176.117 -0.178 0.000 1.102 156 I CA 0.940 62.139 61.300 -0.169 0.000 1.385 156 I CB -0.257 37.562 38.000 -0.301 0.000 1.064 156 I HN 0.029 nan 8.210 nan 0.000 0.414 157 A N 1.034 123.729 122.820 -0.207 0.000 1.908 157 A HA -0.240 4.069 4.320 -0.017 0.000 0.218 157 A C 1.977 179.491 177.584 -0.117 0.000 1.181 157 A CA 2.012 53.946 52.037 -0.173 0.000 0.627 157 A CB -0.713 18.181 19.000 -0.176 0.000 0.818 157 A HN 0.427 nan 8.150 nan 0.000 0.445 158 N N 0.111 118.746 118.700 -0.109 0.000 2.289 158 N HA -0.104 4.626 4.740 -0.017 0.000 0.184 158 N C 1.216 176.689 175.510 -0.061 0.000 1.016 158 N CA 1.202 54.203 53.050 -0.081 0.000 0.872 158 N CB -0.279 38.162 38.487 -0.077 0.000 0.973 158 N HN 0.580 nan 8.380 nan 0.000 0.433 159 K N -0.376 119.989 120.400 -0.059 0.000 2.487 159 K HA 0.131 4.441 4.320 -0.017 0.000 0.192 159 K C 0.952 177.537 176.600 -0.025 0.000 1.027 159 K CA 0.472 56.737 56.287 -0.036 0.000 1.054 159 K CB 0.437 32.921 32.500 -0.026 0.000 0.824 159 K HN 0.270 nan 8.250 nan 0.000 0.510 160 G N 0.894 109.672 108.800 -0.037 0.000 2.481 160 G HA2 -0.227 3.722 3.960 -0.017 0.000 0.200 160 G HA3 -0.227 3.722 3.960 -0.017 0.000 0.200 160 G C 0.287 175.175 174.900 -0.020 0.000 1.012 160 G CA -0.292 44.795 45.100 -0.022 0.000 0.676 160 G HN 0.419 nan 8.290 nan 0.000 0.488 161 A N 0.476 123.282 122.820 -0.024 0.000 2.613 161 A HA 0.476 4.786 4.320 -0.017 0.000 0.230 161 A C 1.119 178.675 177.584 -0.046 0.000 1.051 161 A CA 1.773 53.801 52.037 -0.015 0.000 0.754 161 A CB 0.112 19.070 19.000 -0.071 0.000 0.979 161 A HN 0.588 nan 8.150 nan 0.000 0.510 162 K N -0.264 120.124 120.400 -0.020 0.000 2.511 162 K HA 0.069 4.379 4.320 -0.017 0.000 0.209 162 K C 0.173 176.760 176.600 -0.022 0.000 1.301 162 K CA 0.364 56.635 56.287 -0.026 0.000 0.967 162 K CB 0.493 32.989 32.500 -0.007 0.000 1.109 162 K HN 0.933 nan 8.250 nan 0.000 0.561 163 Q N 0.630 120.423 119.800 -0.012 0.000 2.274 163 Q HA 0.454 4.784 4.340 -0.017 0.000 0.260 163 Q C -0.875 175.122 176.000 -0.006 0.000 0.974 163 Q CA -0.758 55.044 55.803 -0.000 0.000 0.876 163 Q CB 1.881 30.641 28.738 0.037 0.000 1.297 163 Q HN -0.243 nan 8.270 nan 0.000 0.446 164 S N 0.933 116.637 115.700 0.008 0.000 2.537 164 S HA 0.566 5.026 4.470 -0.017 0.000 0.286 164 S C 0.077 174.738 174.600 0.102 0.000 1.299 164 S CA 0.319 58.508 58.200 -0.018 0.000 1.067 164 S CB 0.504 63.705 63.200 0.001 0.000 0.864 164 S HN 0.808 nan 8.310 nan 0.000 0.494 165 G N 1.560 110.440 108.800 0.133 0.000 2.427 165 G HA2 0.425 4.374 3.960 -0.017 0.000 0.306 165 G HA3 0.425 4.374 3.960 -0.017 0.000 0.306 165 G C -1.745 173.300 174.900 0.241 0.000 1.280 165 G CA -1.019 44.219 45.100 0.230 0.000 0.837 165 G HN 0.577 nan 8.290 nan 0.000 0.482 166 L N 0.560 121.848 121.223 0.109 0.000 2.292 166 L HA 0.626 4.955 4.340 -0.017 0.000 0.284 166 L C -0.904 175.849 176.870 -0.195 0.000 1.065 166 L CA -0.509 54.346 54.840 0.024 0.000 0.806 166 L CB 0.861 42.875 42.059 -0.074 0.000 1.175 166 L HN 0.500 nan 8.230 nan 0.000 0.431 167 Y N 1.555 121.782 120.300 -0.122 0.000 2.609 167 Y HA 0.490 5.030 4.550 -0.017 0.000 0.342 167 Y C -0.534 175.225 175.900 -0.234 0.000 1.058 167 Y CA -0.801 57.227 58.100 -0.121 0.000 1.055 167 Y CB 1.754 40.170 38.460 -0.074 0.000 1.292 167 Y HN 0.204 nan 8.280 nan 0.000 0.476 168 F N 3.010 123.025 119.950 0.108 0.000 2.420 168 F HA 0.628 5.144 4.527 -0.018 0.000 0.342 168 F C 0.123 175.859 175.800 -0.107 0.000 1.113 168 F CA -1.109 56.874 58.000 -0.029 0.000 1.059 168 F CB 1.063 40.047 39.000 -0.028 0.000 1.128 168 F HN 0.272 nan 8.300 nan 0.000 0.475 169 I N 0.345 120.854 120.570 -0.101 0.000 2.892 169 I HA 0.659 4.819 4.170 -0.017 0.000 0.306 169 I C -1.270 174.606 176.117 -0.403 0.000 1.078 169 I CA -1.049 60.105 61.300 -0.243 0.000 1.032 169 I CB 2.491 40.307 38.000 -0.307 0.000 1.229 169 I HN 0.530 nan 8.210 nan 0.000 0.435 170 K N 4.808 125.067 120.400 -0.235 0.000 2.723 170 K HA 0.535 4.845 4.320 -0.017 0.000 0.229 170 K C -2.828 173.729 176.600 -0.072 0.000 1.022 170 K CA -1.403 54.787 56.287 -0.161 0.000 1.045 170 K CB 1.572 34.022 32.500 -0.083 0.000 1.227 170 K HN 0.386 nan 8.250 nan 0.000 0.516 171 P HA -0.010 nan 4.420 nan 0.000 0.270 171 P C 0.907 178.214 177.300 0.012 0.000 1.223 171 P CA -0.305 62.799 63.100 0.006 0.000 0.785 171 P CB 0.595 32.323 31.700 0.046 0.000 0.923 172 L N 1.057 122.282 121.223 0.003 0.000 1.978 172 L HA -0.250 4.080 4.340 -0.017 0.000 0.218 172 L C 1.564 178.440 176.870 0.011 0.000 1.075 172 L CA 1.947 56.789 54.840 0.004 0.000 0.767 172 L CB -1.357 40.702 42.059 0.001 0.000 0.890 172 L HN 0.299 nan 8.230 nan 0.000 0.434 173 K N 1.099 121.503 120.400 0.008 0.000 2.486 173 K HA 0.239 4.548 4.320 -0.017 0.000 0.194 173 K C 0.898 177.521 176.600 0.039 0.000 1.033 173 K CA 0.345 56.642 56.287 0.016 0.000 1.004 173 K CB -0.152 32.348 32.500 -0.001 0.000 0.798 173 K HN 0.404 nan 8.250 nan 0.000 0.495 174 A N 2.019 124.875 122.820 0.059 0.000 2.492 174 A HA 0.035 4.345 4.320 -0.017 0.000 0.254 174 A C 0.602 178.234 177.584 0.079 0.000 1.091 174 A CA -0.381 51.719 52.037 0.105 0.000 0.768 174 A CB 0.183 19.296 19.000 0.187 0.000 1.028 174 A HN 0.174 nan 8.150 nan 0.000 0.498 175 N N 0.692 119.438 118.700 0.077 0.000 2.109 175 N HA -0.070 4.659 4.740 -0.017 0.000 0.188 175 N C 0.774 176.318 175.510 0.056 0.000 1.034 175 N CA 1.177 54.259 53.050 0.055 0.000 0.846 175 N CB -0.110 38.406 38.487 0.048 0.000 1.010 175 N HN 0.831 nan 8.380 nan 0.000 0.425 176 Q N 0.561 120.412 119.800 0.086 0.000 2.297 176 Q HA 0.223 4.553 4.340 -0.017 0.000 0.269 176 Q C -0.946 175.142 176.000 0.146 0.000 1.051 176 Q CA -0.715 55.137 55.803 0.081 0.000 0.869 176 Q CB 1.556 30.340 28.738 0.077 0.000 1.346 176 Q HN 0.201 nan 8.270 nan 0.000 0.457 177 Q N 0.939 120.785 119.800 0.075 0.000 2.256 177 Q HA 0.627 4.957 4.340 -0.017 0.000 0.232 177 Q C -0.977 175.157 176.000 0.224 0.000 0.965 177 Q CA -0.665 55.163 55.803 0.041 0.000 0.908 177 Q CB 0.981 29.659 28.738 -0.100 0.000 1.209 177 Q HN 0.496 nan 8.270 nan 0.000 0.489 178 F N -1.591 118.476 119.950 0.194 0.000 2.645 178 F HA 0.568 5.084 4.527 -0.017 0.000 0.310 178 F C -1.604 174.381 175.800 0.309 0.000 1.102 178 F CA -1.736 56.413 58.000 0.248 0.000 0.952 178 F CB 0.816 39.874 39.000 0.097 0.000 1.326 178 F HN 0.500 nan 8.300 nan 0.000 0.456 179 L N 3.569 124.989 121.223 0.329 0.000 2.349 179 L HA 0.761 5.090 4.340 -0.017 0.000 0.275 179 L C -0.361 176.524 176.870 0.026 0.000 1.115 179 L CA -0.272 54.501 54.840 -0.112 0.000 0.820 179 L CB 1.193 43.055 42.059 -0.327 0.000 1.135 179 L HN 0.829 nan 8.230 nan 0.000 0.445 180 V N 2.289 122.183 119.914 -0.033 0.000 3.182 180 V HA 0.533 4.642 4.120 -0.017 0.000 0.308 180 V C -1.554 174.589 176.094 0.081 0.000 1.240 180 V CA -1.018 61.310 62.300 0.047 0.000 1.063 180 V CB 1.514 33.406 31.823 0.115 0.000 1.076 180 V HN 0.702 nan 8.190 nan 0.000 0.446 181 Y N 0.990 121.281 120.300 -0.014 0.000 2.331 181 Y HA 0.760 5.300 4.550 -0.017 0.000 0.338 181 Y C -0.270 175.699 175.900 0.115 0.000 0.976 181 Y CA -1.115 57.014 58.100 0.048 0.000 1.137 181 Y CB 1.021 39.503 38.460 0.036 0.000 1.172 181 Y HN 0.955 nan 8.280 nan 0.000 0.478 182 c N 6.113 124.446 118.600 -0.444 0.000 2.319 182 c HA 0.398 4.958 4.570 -0.017 0.000 0.335 182 c C -0.097 173.603 174.090 -0.651 0.000 1.274 182 c CA -0.793 55.278 56.329 -0.430 0.000 1.806 182 c CB 0.483 42.738 42.510 -0.426 0.000 2.329 182 c HN 0.860 nan 8.230 nan 0.000 0.524 183 E N 2.825 122.813 120.200 -0.353 0.000 2.151 183 E HA 0.619 4.959 4.350 -0.017 0.000 0.275 183 E C -1.306 175.269 176.600 -0.041 0.000 0.936 183 E CA -0.273 56.005 56.400 -0.204 0.000 0.777 183 E CB 0.691 30.356 29.700 -0.060 0.000 1.108 183 E HN 0.646 nan 8.360 nan 0.000 0.401 184 I N 4.732 125.268 120.570 -0.057 0.000 2.447 184 I HA 0.203 4.363 4.170 -0.017 0.000 0.287 184 I C -0.491 175.628 176.117 0.003 0.000 1.023 184 I CA -0.942 60.337 61.300 -0.034 0.000 1.083 184 I CB 1.536 39.476 38.000 -0.100 0.000 1.245 184 I HN 0.584 nan 8.210 nan 0.000 0.434 185 D N 4.130 124.552 120.400 0.036 0.000 2.478 185 D HA 0.284 4.913 4.640 -0.017 0.000 0.263 185 D C 1.321 177.622 176.300 0.003 0.000 1.153 185 D CA -0.621 53.397 54.000 0.030 0.000 1.038 185 D CB 0.897 41.737 40.800 0.065 0.000 1.120 185 D HN 0.490 nan 8.370 nan 0.000 0.564 186 G N -1.048 107.753 108.800 0.001 0.000 2.443 186 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.219 186 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.219 186 G C 1.248 176.138 174.900 -0.016 0.000 1.131 186 G CA 0.516 45.611 45.100 -0.008 0.000 0.775 186 G HN 0.423 nan 8.290 nan 0.000 0.547 187 S N -0.236 115.455 115.700 -0.015 0.000 2.515 187 S HA 0.276 4.735 4.470 -0.017 0.000 0.231 187 S C 1.832 176.403 174.600 -0.048 0.000 0.987 187 S CA 0.965 59.147 58.200 -0.029 0.000 0.936 187 S CB -0.009 63.175 63.200 -0.026 0.000 0.766 187 S HN 1.226 nan 8.310 nan 0.000 0.528 188 G N 1.861 110.632 108.800 -0.050 0.000 2.134 188 G HA2 -0.184 3.766 3.960 -0.017 0.000 0.209 188 G HA3 -0.184 3.766 3.960 -0.017 0.000 0.209 188 G C -0.397 174.439 174.900 -0.107 0.000 0.993 188 G CA -0.619 44.437 45.100 -0.073 0.000 0.669 188 G HN 0.411 nan 8.290 nan 0.000 0.519 189 N N 0.786 119.426 118.700 -0.100 0.000 2.472 189 N HA 0.529 5.259 4.740 -0.017 0.000 0.277 189 N C 0.356 175.768 175.510 -0.164 0.000 1.081 189 N CA 0.690 53.630 53.050 -0.182 0.000 0.973 189 N CB 1.630 40.012 38.487 -0.174 0.000 1.105 189 N HN 0.493 nan 8.380 nan 0.000 0.470 190 G N 1.758 110.399 108.800 -0.265 0.000 2.671 190 G HA2 0.399 4.349 3.960 -0.017 0.000 0.318 190 G HA3 0.399 4.349 3.960 -0.017 0.000 0.318 190 G C -1.024 173.757 174.900 -0.199 0.000 1.250 190 G CA -0.556 44.429 45.100 -0.192 0.000 1.028 190 G HN 0.427 nan 8.290 nan 0.000 0.501 191 W N 1.369 122.598 121.300 -0.118 0.000 2.376 191 W HA 0.496 5.145 4.660 -0.017 0.000 0.322 191 W C 0.369 176.860 176.519 -0.047 0.000 1.160 191 W CA -0.416 56.892 57.345 -0.063 0.000 1.218 191 W CB 1.651 31.070 29.460 -0.067 0.000 1.205 191 W HN 0.260 nan 8.180 nan 0.000 0.559 192 T N 2.767 117.495 114.554 0.289 0.000 2.801 192 T HA 0.337 4.677 4.350 -0.017 0.000 0.306 192 T C -0.314 174.552 174.700 0.277 0.000 1.020 192 T CA -0.621 61.616 62.100 0.228 0.000 0.948 192 T CB 0.305 69.314 68.868 0.233 0.000 0.962 192 T HN 0.083 nan 8.240 nan 0.000 0.465 193 V N 5.475 125.549 119.914 0.266 0.000 2.488 193 V HA 0.230 4.339 4.120 -0.017 0.000 0.277 193 V C 0.658 176.968 176.094 0.360 0.000 1.046 193 V CA -0.173 62.275 62.300 0.247 0.000 0.986 193 V CB 0.014 32.066 31.823 0.382 0.000 0.989 193 V HN 0.954 nan 8.190 nan 0.000 0.475 194 F N 1.634 121.646 119.950 0.103 0.000 2.706 194 F HA 0.507 5.023 4.527 -0.017 0.000 0.313 194 F C 0.281 175.902 175.800 -0.299 0.000 1.096 194 F CA -0.249 57.739 58.000 -0.020 0.000 1.219 194 F CB 0.292 39.177 39.000 -0.191 0.000 1.051 194 F HN 0.438 nan 8.300 nan 0.000 0.568 195 Q N 1.970 121.504 119.800 -0.444 0.000 2.309 195 Q HA 0.469 4.799 4.340 -0.017 0.000 0.273 195 Q C -2.010 173.663 176.000 -0.544 0.000 1.040 195 Q CA -0.400 55.191 55.803 -0.353 0.000 0.834 195 Q CB 2.772 31.547 28.738 0.061 0.000 1.345 195 Q HN 0.314 nan 8.270 nan 0.000 0.414 196 K N 2.231 122.301 120.400 -0.550 0.000 2.535 196 K HA 0.570 4.879 4.320 -0.017 0.000 0.251 196 K C -1.625 174.859 176.600 -0.194 0.000 0.942 196 K CA -0.428 55.607 56.287 -0.421 0.000 0.798 196 K CB 1.203 33.358 32.500 -0.575 0.000 1.267 196 K HN 0.452 nan 8.250 nan 0.000 0.434 197 R N 3.720 124.122 120.500 -0.164 0.000 2.686 197 R HA 0.551 4.881 4.340 -0.017 0.000 0.283 197 R C -0.450 175.806 176.300 -0.074 0.000 0.978 197 R CA -0.800 55.235 56.100 -0.109 0.000 0.897 197 R CB 1.196 31.424 30.300 -0.120 0.000 1.192 197 R HN 0.642 nan 8.270 nan 0.000 0.457 198 L N -1.721 119.458 121.223 -0.073 0.000 4.747 198 L HA 0.334 4.664 4.340 -0.017 0.000 0.474 198 L C 0.162 176.947 176.870 -0.142 0.000 0.968 198 L CA 0.297 55.089 54.840 -0.080 0.000 1.822 198 L CB -0.061 41.940 42.059 -0.097 0.000 1.767 198 L HN 0.573 nan 8.230 nan 0.000 0.617 199 D N -0.912 119.220 120.400 -0.446 0.000 2.249 199 D HA 0.324 4.953 4.640 -0.017 0.000 0.371 199 D C 1.404 177.057 176.300 -1.078 0.000 1.055 199 D CA 0.786 54.463 54.000 -0.538 0.000 0.897 199 D CB 0.036 40.707 40.800 -0.215 0.000 1.466 199 D HN 0.541 nan 8.370 nan 0.000 0.516 200 G N 0.617 108.624 108.800 -1.320 0.000 2.136 200 G HA2 -0.306 3.643 3.960 -0.017 0.000 0.242 200 G HA3 -0.306 3.643 3.960 -0.017 0.000 0.242 200 G C 1.085 175.833 174.900 -0.253 0.000 0.989 200 G CA 0.982 45.568 45.100 -0.856 0.000 0.682 200 G HN 0.934 nan 8.290 nan 0.000 0.522 201 S N -1.780 113.817 115.700 -0.173 0.000 2.489 201 S HA 0.392 4.851 4.470 -0.017 0.000 0.228 201 S C 0.848 175.472 174.600 0.040 0.000 0.995 201 S CA 0.901 59.075 58.200 -0.043 0.000 0.934 201 S CB 0.586 63.768 63.200 -0.029 0.000 0.771 201 S HN 0.916 nan 8.310 nan 0.000 0.522 202 V N 2.986 122.969 119.914 0.114 0.000 2.384 202 V HA 0.359 4.469 4.120 -0.017 0.000 0.287 202 V C -0.386 175.826 176.094 0.197 0.000 1.020 202 V CA -1.034 61.361 62.300 0.160 0.000 0.850 202 V CB 1.461 33.423 31.823 0.231 0.000 0.987 202 V HN 0.286 nan 8.190 nan 0.000 0.436 203 D N 3.093 123.512 120.400 0.031 0.000 2.417 203 D HA 0.102 4.732 4.640 -0.017 0.000 0.250 203 D C 0.086 176.321 176.300 -0.108 0.000 1.166 203 D CA 0.217 54.224 54.000 0.012 0.000 0.881 203 D CB 0.889 41.644 40.800 -0.075 0.000 1.164 203 D HN 0.402 nan 8.370 nan 0.000 0.467 204 F N 2.136 122.068 119.950 -0.031 0.000 2.664 204 F HA 0.151 4.668 4.527 -0.017 0.000 0.303 204 F C 1.496 177.318 175.800 0.037 0.000 1.092 204 F CA -0.242 57.771 58.000 0.021 0.000 1.305 204 F CB 0.240 39.348 39.000 0.179 0.000 1.054 204 F HN 0.215 nan 8.300 nan 0.000 0.565 205 K N 2.081 122.526 120.400 0.075 0.000 2.222 205 K HA 0.140 4.450 4.320 -0.017 0.000 0.243 205 K C -0.200 176.430 176.600 0.049 0.000 1.160 205 K CA -0.031 56.323 56.287 0.112 0.000 1.090 205 K CB -0.128 32.401 32.500 0.049 0.000 1.694 205 K HN -0.120 nan 8.250 nan 0.000 0.361 206 K N 1.392 121.866 120.400 0.124 0.000 2.313 206 K HA 0.248 4.558 4.320 -0.017 0.000 0.235 206 K C -0.021 176.822 176.600 0.405 0.000 1.035 206 K CA -0.889 55.422 56.287 0.041 0.000 0.868 206 K CB 1.105 33.252 32.500 -0.589 0.000 1.232 206 K HN 0.569 nan 8.250 nan 0.000 0.459 207 N N -1.407 117.488 118.700 0.325 0.000 2.495 207 N HA 0.079 4.809 4.740 -0.017 0.000 0.294 207 N C 0.966 176.669 175.510 0.322 0.000 1.276 207 N CA -0.602 52.608 53.050 0.265 0.000 0.973 207 N CB 0.130 38.717 38.487 0.167 0.000 1.143 207 N HN 0.675 nan 8.380 nan 0.000 0.589 208 W N 0.092 121.399 121.300 0.013 0.000 2.354 208 W HA -0.083 4.567 4.660 -0.017 0.000 0.315 208 W C 1.379 177.983 176.519 0.142 0.000 1.206 208 W CA 1.131 58.531 57.345 0.091 0.000 1.290 208 W CB -0.222 29.233 29.460 -0.009 0.000 1.152 208 W HN 0.422 nan 8.180 nan 0.000 0.489 209 I N 0.885 121.573 120.570 0.197 0.000 2.226 209 I HA -0.372 3.788 4.170 -0.017 0.000 0.245 209 I C 2.561 178.698 176.117 0.033 0.000 1.100 209 I CA 1.568 62.915 61.300 0.078 0.000 1.374 209 I CB -0.780 37.292 38.000 0.120 0.000 1.057 209 I HN 0.103 nan 8.210 nan 0.000 0.413 210 Q N -0.195 119.657 119.800 0.086 0.000 2.084 210 Q HA -0.227 4.102 4.340 -0.017 0.000 0.202 210 Q C 2.124 178.214 176.000 0.151 0.000 0.978 210 Q CA 1.756 57.613 55.803 0.091 0.000 0.844 210 Q CB -0.209 28.527 28.738 -0.003 0.000 0.898 210 Q HN 0.506 nan 8.270 nan 0.000 0.426 211 Y N 0.769 121.116 120.300 0.077 0.000 2.439 211 Y HA -0.134 4.406 4.550 -0.017 0.000 0.292 211 Y C 2.318 178.087 175.900 -0.219 0.000 1.130 211 Y CA 1.085 59.176 58.100 -0.016 0.000 1.254 211 Y CB 0.162 38.555 38.460 -0.111 0.000 1.000 211 Y HN 0.005 nan 8.280 nan 0.000 0.554 212 K N 0.166 120.424 120.400 -0.237 0.000 2.076 212 K HA -0.120 4.190 4.320 -0.017 0.000 0.204 212 K C 1.458 177.917 176.600 -0.235 0.000 1.051 212 K CA 1.456 57.507 56.287 -0.394 0.000 0.949 212 K CB 0.112 32.403 32.500 -0.349 0.000 0.726 212 K HN 0.132 nan 8.250 nan 0.000 0.443 213 E N 0.143 120.274 120.200 -0.115 0.000 2.385 213 E HA 0.096 4.436 4.350 -0.017 0.000 0.194 213 E C 0.560 177.106 176.600 -0.089 0.000 1.013 213 E CA 0.742 57.085 56.400 -0.095 0.000 0.866 213 E CB 0.661 30.337 29.700 -0.039 0.000 0.832 213 E HN 0.516 nan 8.360 nan 0.000 0.500 214 G N 1.462 110.248 108.800 -0.024 0.000 2.675 214 G HA2 -0.029 3.921 3.960 -0.017 0.000 0.686 214 G HA3 -0.029 3.921 3.960 -0.017 0.000 0.686 214 G C -0.613 174.285 174.900 -0.002 0.000 1.215 214 G CA -0.442 44.621 45.100 -0.062 0.000 0.777 214 G HN 0.154 nan 8.290 nan 0.000 0.638 215 F N -0.924 118.992 119.950 -0.057 0.000 2.711 215 F HA 0.948 5.465 4.527 -0.018 0.000 0.313 215 F C 0.710 176.437 175.800 -0.121 0.000 1.141 215 F CA -0.190 57.717 58.000 -0.155 0.000 0.941 215 F CB 1.162 40.009 39.000 -0.254 0.000 1.349 215 F HN 2.501 nan 8.300 nan 0.000 0.464 216 G N 0.784 109.604 108.800 0.033 0.000 2.526 216 G HA2 0.235 4.185 3.960 -0.017 0.000 0.250 216 G HA3 0.235 4.185 3.960 -0.017 0.000 0.250 216 G C -2.103 172.629 174.900 -0.279 0.000 1.289 216 G CA -0.611 44.492 45.100 0.006 0.000 0.947 216 G HN 1.271 nan 8.290 nan 0.000 0.517 217 H N -1.335 117.788 119.070 0.089 0.000 2.768 217 H HA 0.713 5.258 4.556 -0.017 0.000 0.371 217 H C -0.034 175.222 175.328 -0.121 0.000 1.151 217 H CA -0.719 55.318 56.048 -0.018 0.000 1.165 217 H CB 1.683 31.443 29.762 -0.004 0.000 1.722 217 H HN 0.518 nan 8.280 nan 0.000 0.543 218 L N 2.245 123.403 121.223 -0.108 0.000 2.295 218 L HA 0.521 4.850 4.340 -0.017 0.000 0.285 218 L C -0.260 176.539 176.870 -0.118 0.000 1.035 218 L CA -0.604 54.076 54.840 -0.267 0.000 0.806 218 L CB 1.213 43.084 42.059 -0.312 0.000 1.214 218 L HN 0.676 nan 8.230 nan 0.000 0.426 219 S N 1.438 117.051 115.700 -0.144 0.000 2.542 219 S HA 0.550 5.009 4.470 -0.017 0.000 0.293 219 S C -2.366 172.187 174.600 -0.078 0.000 1.089 219 S CA -1.444 56.698 58.200 -0.095 0.000 0.961 219 S CB 2.214 65.362 63.200 -0.087 0.000 1.062 219 S HN 0.299 nan 8.310 nan 0.000 0.483 220 P HA -0.021 nan 4.420 nan 0.000 0.221 220 P C 1.400 178.785 177.300 0.141 0.000 1.150 220 P CA 1.194 64.361 63.100 0.111 0.000 0.800 220 P CB -0.215 31.521 31.700 0.060 0.000 0.787 221 T N -5.232 109.339 114.554 0.029 0.000 3.100 221 T HA 0.256 4.595 4.350 -0.017 0.000 0.253 221 T C 1.382 176.051 174.700 -0.051 0.000 1.118 221 T CA 0.339 62.453 62.100 0.024 0.000 1.058 221 T CB -1.107 67.759 68.868 -0.003 0.000 0.953 221 T HN 0.212 nan 8.240 nan 0.000 0.515 222 G N 2.155 110.792 108.800 -0.271 0.000 2.333 222 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.296 222 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.296 222 G C 0.424 175.193 174.900 -0.218 0.000 1.059 222 G CA 0.510 45.279 45.100 -0.552 0.000 1.050 222 G HN 1.137 nan 8.290 nan 0.000 0.508 223 T N -2.831 111.640 114.554 -0.137 0.000 3.296 223 T HA 0.556 4.896 4.350 -0.017 0.000 0.285 223 T C 0.572 175.248 174.700 -0.040 0.000 1.014 223 T CA 0.749 62.805 62.100 -0.074 0.000 0.920 223 T CB 0.637 69.473 68.868 -0.054 0.000 1.143 223 T HN 1.291 nan 8.240 nan 0.000 0.522 224 T N -1.159 113.393 114.554 -0.004 0.000 2.907 224 T HA 0.630 4.970 4.350 -0.017 0.000 0.292 224 T C -0.808 173.997 174.700 0.175 0.000 1.043 224 T CA -0.919 61.230 62.100 0.081 0.000 1.003 224 T CB 2.239 71.175 68.868 0.113 0.000 1.084 224 T HN 0.244 nan 8.240 nan 0.000 0.483 225 E N 1.078 121.390 120.200 0.186 0.000 2.301 225 E HA 0.625 4.965 4.350 -0.017 0.000 0.275 225 E C -0.838 175.984 176.600 0.370 0.000 1.030 225 E CA -0.660 55.868 56.400 0.213 0.000 0.852 225 E CB 1.059 30.905 29.700 0.243 0.000 1.060 225 E HN 0.685 nan 8.360 nan 0.000 0.401 226 F N -0.655 119.429 119.950 0.223 0.000 2.807 226 F HA 0.478 4.995 4.527 -0.017 0.000 0.316 226 F C -2.144 173.717 175.800 0.102 0.000 1.162 226 F CA -1.251 56.782 58.000 0.057 0.000 0.910 226 F CB 1.228 40.207 39.000 -0.035 0.000 1.314 226 F HN 0.516 nan 8.300 nan 0.000 0.454 227 W N 4.870 126.025 121.300 -0.242 0.000 2.647 227 W HA 0.389 5.038 4.660 -0.017 0.000 0.328 227 W C -0.448 175.993 176.519 -0.130 0.000 1.018 227 W CA -0.917 56.248 57.345 -0.300 0.000 1.245 227 W CB 2.130 31.017 29.460 -0.954 0.000 1.356 227 W HN 0.880 nan 8.180 nan 0.000 0.443 228 L N 5.346 126.433 121.223 -0.227 0.000 2.079 228 L HA 0.150 4.479 4.340 -0.017 0.000 0.210 228 L C 0.877 177.526 176.870 -0.369 0.000 1.081 228 L CA 2.743 57.471 54.840 -0.187 0.000 0.752 228 L CB -0.656 41.367 42.059 -0.059 0.000 0.896 228 L HN 0.691 nan 8.230 nan 0.000 0.433 229 G N -1.392 107.036 108.800 -0.619 0.000 3.326 229 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.681 229 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.681 229 G C 0.142 174.750 174.900 -0.488 0.000 1.255 229 G CA -0.041 44.846 45.100 -0.356 0.000 0.976 229 G HN 0.293 nan 8.290 nan 0.000 0.563 230 N N 0.182 118.588 118.700 -0.489 0.000 2.060 230 N HA -0.243 4.486 4.740 -0.017 0.000 0.195 230 N C 2.000 177.010 175.510 -0.833 0.000 1.028 230 N CA 1.786 54.291 53.050 -0.908 0.000 0.861 230 N CB 0.006 37.458 38.487 -1.725 0.000 1.029 230 N HN 0.652 nan 8.380 nan 0.000 0.428 231 E N 1.417 121.234 120.200 -0.638 0.000 2.085 231 E HA -0.152 4.188 4.350 -0.017 0.000 0.194 231 E C 1.561 178.047 176.600 -0.190 0.000 0.994 231 E CA 1.480 57.765 56.400 -0.191 0.000 0.801 231 E CB 0.101 29.746 29.700 -0.092 0.000 0.743 231 E HN 0.245 nan 8.360 nan 0.000 0.453 232 K N -0.160 120.003 120.400 -0.395 0.000 2.057 232 K HA -0.068 4.241 4.320 -0.017 0.000 0.207 232 K C 2.236 178.686 176.600 -0.250 0.000 1.049 232 K CA 1.583 57.567 56.287 -0.505 0.000 0.931 232 K CB -0.240 31.751 32.500 -0.849 0.000 0.714 232 K HN 0.202 nan 8.250 nan 0.000 0.440 233 I N 0.382 120.770 120.570 -0.304 0.000 2.226 233 I HA -0.302 3.857 4.170 -0.017 0.000 0.245 233 I C 2.573 178.607 176.117 -0.138 0.000 1.100 233 I CA 1.475 62.619 61.300 -0.259 0.000 1.374 233 I CB -0.450 37.253 38.000 -0.495 0.000 1.057 233 I HN 0.276 nan 8.210 nan 0.000 0.413 234 H N 1.595 120.562 119.070 -0.172 0.000 2.321 234 H HA -0.144 4.402 4.556 -0.017 0.000 0.300 234 H C 2.110 177.399 175.328 -0.064 0.000 1.087 234 H CA 1.807 57.814 56.048 -0.068 0.000 1.319 234 H CB -0.328 29.485 29.762 0.085 0.000 1.379 234 H HN 0.188 nan 8.280 nan 0.000 0.501 235 L N -0.272 120.794 121.223 -0.263 0.000 2.046 235 L HA -0.157 4.173 4.340 -0.017 0.000 0.208 235 L C 2.584 179.345 176.870 -0.182 0.000 1.077 235 L CA 1.474 56.166 54.840 -0.248 0.000 0.747 235 L CB -0.370 41.670 42.059 -0.032 0.000 0.896 235 L HN 0.353 nan 8.230 nan 0.000 0.432 236 I N -0.551 119.943 120.570 -0.127 0.000 2.252 236 I HA -0.227 3.933 4.170 -0.017 0.000 0.245 236 I C 2.592 178.440 176.117 -0.447 0.000 1.102 236 I CA 1.498 62.685 61.300 -0.188 0.000 1.385 236 I CB -0.303 37.629 38.000 -0.112 0.000 1.064 236 I HN 0.311 nan 8.210 nan 0.000 0.414 237 S N -0.561 114.904 115.700 -0.391 0.000 2.562 237 S HA -0.035 4.424 4.470 -0.017 0.000 0.221 237 S C 1.360 175.814 174.600 -0.244 0.000 0.975 237 S CA 0.730 58.690 58.200 -0.400 0.000 0.918 237 S CB -0.618 62.434 63.200 -0.245 0.000 0.772 237 S HN 0.522 nan 8.310 nan 0.000 0.531 238 T N -0.969 113.435 114.554 -0.249 0.000 3.331 238 T HA 0.358 4.698 4.350 -0.017 0.000 0.282 238 T C -0.146 174.483 174.700 -0.118 0.000 1.010 238 T CA -0.669 61.328 62.100 -0.171 0.000 0.928 238 T CB -0.189 68.546 68.868 -0.222 0.000 1.154 238 T HN 0.343 nan 8.240 nan 0.000 0.516 239 Q N 1.710 121.460 119.800 -0.084 0.000 2.364 239 Q HA 0.365 4.694 4.340 -0.017 0.000 0.267 239 Q C 0.007 176.011 176.000 0.007 0.000 0.999 239 Q CA -0.286 55.499 55.803 -0.030 0.000 0.886 239 Q CB 0.638 29.381 28.738 0.007 0.000 1.243 239 Q HN 0.320 nan 8.270 nan 0.000 0.415 240 S N 1.775 117.478 115.700 0.006 0.000 2.599 240 S HA 0.009 4.469 4.470 -0.017 0.000 0.303 240 S C 0.646 175.265 174.600 0.032 0.000 1.267 240 S CA 0.476 58.685 58.200 0.016 0.000 1.055 240 S CB 0.153 63.361 63.200 0.012 0.000 0.790 240 S HN 0.833 nan 8.310 nan 0.000 0.500 241 A N 3.324 126.164 122.820 0.033 0.000 2.681 241 A HA -0.204 4.105 4.320 -0.017 0.000 0.304 241 A C 0.290 177.910 177.584 0.060 0.000 1.516 241 A CA 0.888 52.950 52.037 0.042 0.000 0.837 241 A CB -1.816 17.203 19.000 0.031 0.000 0.998 241 A HN 0.720 nan 8.150 nan 0.000 0.466 242 I N 1.068 121.691 120.570 0.088 0.000 2.595 242 I HA 0.221 4.381 4.170 -0.017 0.000 0.275 242 I C -2.165 174.071 176.117 0.197 0.000 1.092 242 I CA -1.917 59.462 61.300 0.132 0.000 1.145 242 I CB 1.571 39.677 38.000 0.175 0.000 1.276 242 I HN 0.155 nan 8.210 nan 0.000 0.497 243 P HA 0.060 nan 4.420 nan 0.000 0.267 243 P C -1.230 176.198 177.300 0.214 0.000 1.209 243 P CA 0.391 63.586 63.100 0.158 0.000 0.763 243 P CB 0.768 32.536 31.700 0.113 0.000 0.816 244 Y N 1.705 122.072 120.300 0.112 0.000 2.534 244 Y HA 0.591 5.131 4.550 -0.017 0.000 0.329 244 Y C 0.438 176.477 175.900 0.231 0.000 1.154 244 Y CA -0.390 57.815 58.100 0.175 0.000 1.192 244 Y CB 2.013 40.599 38.460 0.209 0.000 1.275 244 Y HN 0.506 nan 8.280 nan 0.000 0.491 245 A N 2.106 125.117 122.820 0.318 0.000 2.435 245 A HA 0.725 5.034 4.320 -0.017 0.000 0.304 245 A C -2.231 175.551 177.584 0.329 0.000 1.064 245 A CA -0.654 51.579 52.037 0.327 0.000 0.727 245 A CB 1.430 20.620 19.000 0.317 0.000 1.284 245 A HN 0.617 nan 8.150 nan 0.000 0.415 246 L N 1.081 122.459 121.223 0.258 0.000 2.365 246 L HA 0.822 5.152 4.340 -0.017 0.000 0.273 246 L C -0.245 176.718 176.870 0.154 0.000 1.000 246 L CA -0.329 54.556 54.840 0.076 0.000 0.819 246 L CB 1.643 43.481 42.059 -0.368 0.000 1.284 246 L HN 0.781 nan 8.230 nan 0.000 0.418 247 R N 3.923 124.476 120.500 0.089 0.000 2.534 247 R HA 0.773 5.102 4.340 -0.017 0.000 0.301 247 R C -1.870 174.294 176.300 -0.227 0.000 0.961 247 R CA -0.661 55.403 56.100 -0.060 0.000 0.871 247 R CB 1.862 32.042 30.300 -0.199 0.000 1.170 247 R HN 0.595 nan 8.270 nan 0.000 0.446 248 V N 3.855 123.618 119.914 -0.252 0.000 2.435 248 V HA 0.349 4.459 4.120 -0.017 0.000 0.290 248 V C -0.294 175.520 176.094 -0.466 0.000 1.030 248 V CA -0.519 61.545 62.300 -0.393 0.000 0.881 248 V CB 1.650 33.136 31.823 -0.561 0.000 0.983 248 V HN 0.801 nan 8.190 nan 0.000 0.445 249 E N 4.576 124.505 120.200 -0.453 0.000 2.199 249 E HA 0.557 4.897 4.350 -0.017 0.000 0.265 249 E C -1.536 174.808 176.600 -0.427 0.000 0.882 249 E CA -0.689 55.450 56.400 -0.434 0.000 0.759 249 E CB 1.997 31.472 29.700 -0.375 0.000 1.148 249 E HN 0.316 nan 8.360 nan 0.000 0.412 250 L N 1.902 122.835 121.223 -0.482 0.000 2.323 250 L HA 0.567 4.896 4.340 -0.017 0.000 0.265 250 L C -0.205 176.486 176.870 -0.297 0.000 1.012 250 L CA -0.567 54.031 54.840 -0.403 0.000 0.820 250 L CB 1.611 43.370 42.059 -0.499 0.000 1.334 250 L HN 0.660 nan 8.230 nan 0.000 0.427 251 E N 0.547 120.680 120.200 -0.111 0.000 2.304 251 E HA 0.336 4.676 4.350 -0.017 0.000 0.277 251 E C -1.594 175.058 176.600 0.086 0.000 0.898 251 E CA -0.517 55.882 56.400 -0.002 0.000 0.764 251 E CB 2.336 31.974 29.700 -0.104 0.000 1.216 251 E HN 0.747 nan 8.360 nan 0.000 0.419 252 D N 1.578 122.146 120.400 0.279 0.000 2.506 252 D HA 0.162 4.792 4.640 -0.017 0.000 0.272 252 D C 0.053 176.404 176.300 0.085 0.000 1.214 252 D CA -0.439 53.745 54.000 0.307 0.000 1.067 252 D CB 0.254 41.337 40.800 0.471 0.000 1.117 252 D HN 0.463 nan 8.370 nan 0.000 0.578 253 W N -0.804 120.624 121.300 0.213 0.000 3.433 253 W HA 0.327 4.977 4.660 -0.017 0.000 0.376 253 W C 0.302 176.893 176.519 0.119 0.000 1.160 253 W CA -0.439 56.987 57.345 0.135 0.000 1.832 253 W CB -0.481 29.052 29.460 0.121 0.000 1.011 253 W HN 0.218 nan 8.180 nan 0.000 0.766 254 N N -0.363 118.489 118.700 0.252 0.000 2.232 254 N HA 0.107 4.837 4.740 -0.017 0.000 0.240 254 N C 1.301 176.882 175.510 0.119 0.000 1.307 254 N CA 0.681 53.832 53.050 0.169 0.000 0.859 254 N CB 1.205 39.776 38.487 0.140 0.000 1.260 254 N HN 0.186 nan 8.380 nan 0.000 0.501 255 G N 1.775 110.635 108.800 0.100 0.000 2.168 255 G HA2 -0.328 3.622 3.960 -0.017 0.000 0.263 255 G HA3 -0.328 3.622 3.960 -0.017 0.000 0.263 255 G C 0.064 175.017 174.900 0.088 0.000 0.977 255 G CA 0.050 45.190 45.100 0.067 0.000 0.659 255 G HN 0.313 nan 8.290 nan 0.000 0.533 256 R N 1.068 121.661 120.500 0.155 0.000 2.265 256 R HA 0.527 4.857 4.340 -0.017 0.000 0.314 256 R C 0.319 176.775 176.300 0.259 0.000 1.053 256 R CA 0.400 56.630 56.100 0.218 0.000 0.931 256 R CB 0.917 31.392 30.300 0.292 0.000 1.024 256 R HN 0.387 nan 8.270 nan 0.000 0.457 257 T N -1.047 113.567 114.554 0.099 0.000 2.856 257 T HA 0.565 4.904 4.350 -0.017 0.000 0.283 257 T C -0.039 174.505 174.700 -0.261 0.000 1.008 257 T CA -0.852 61.190 62.100 -0.098 0.000 0.997 257 T CB 1.796 70.587 68.868 -0.130 0.000 0.992 257 T HN 0.574 nan 8.240 nan 0.000 0.454 258 S N 1.461 116.783 115.700 -0.631 0.000 2.632 258 S HA 0.851 5.311 4.470 -0.017 0.000 0.289 258 S C -0.657 173.582 174.600 -0.602 0.000 1.115 258 S CA -0.865 56.898 58.200 -0.728 0.000 0.889 258 S CB 1.828 64.119 63.200 -1.514 0.000 1.116 258 S HN 0.862 nan 8.310 nan 0.000 0.486 259 T N 0.770 115.059 114.554 -0.441 0.000 2.916 259 T HA 0.865 5.205 4.350 -0.017 0.000 0.292 259 T C -1.040 173.505 174.700 -0.259 0.000 1.055 259 T CA -0.618 61.269 62.100 -0.356 0.000 1.009 259 T CB 1.628 70.340 68.868 -0.259 0.000 1.118 259 T HN 1.281 nan 8.240 nan 0.000 0.497 260 A N 2.130 124.812 122.820 -0.229 0.000 2.466 260 A HA 0.647 4.957 4.320 -0.017 0.000 0.284 260 A C -1.636 175.880 177.584 -0.114 0.000 1.049 260 A CA -0.797 51.215 52.037 -0.041 0.000 0.760 260 A CB 0.897 19.956 19.000 0.098 0.000 1.274 260 A HN 0.659 nan 8.150 nan 0.000 0.412 261 D N 0.655 120.867 120.400 -0.313 0.000 2.198 261 D HA 0.657 5.287 4.640 -0.017 0.000 0.247 261 D C -1.314 174.691 176.300 -0.491 0.000 1.010 261 D CA 0.451 54.303 54.000 -0.246 0.000 0.880 261 D CB 1.176 41.870 40.800 -0.177 0.000 1.209 261 D HN 0.406 nan 8.370 nan 0.000 0.451 262 Y N 0.137 120.432 120.300 -0.008 0.000 2.354 262 Y HA 0.539 5.079 4.550 -0.017 0.000 0.330 262 Y C 0.198 176.067 175.900 -0.051 0.000 1.011 262 Y CA -1.145 56.920 58.100 -0.058 0.000 1.099 262 Y CB 1.704 40.106 38.460 -0.096 0.000 1.179 262 Y HN 0.402 nan 8.280 nan 0.000 0.442 263 A N 2.783 125.487 122.820 -0.193 0.000 2.322 263 A HA 0.601 4.910 4.320 -0.017 0.000 0.269 263 A C 0.345 177.753 177.584 -0.294 0.000 1.094 263 A CA -0.478 51.282 52.037 -0.462 0.000 0.807 263 A CB 0.138 18.425 19.000 -1.189 0.000 1.047 263 A HN 0.932 nan 8.150 nan 0.000 0.487 264 M N -0.070 119.349 119.600 -0.301 0.000 2.360 264 M HA -0.161 4.309 4.480 -0.017 0.000 0.202 264 M C -0.293 176.083 176.300 0.126 0.000 0.390 264 M CA 0.324 55.574 55.300 -0.083 0.000 0.470 264 M CB -2.209 30.319 32.600 -0.121 0.000 1.637 264 M HN 0.699 nan 8.290 nan 0.000 0.885 265 F N 1.217 121.230 119.950 0.105 0.000 2.563 265 F HA 0.468 4.985 4.527 -0.017 0.000 0.363 265 F C 0.585 176.447 175.800 0.104 0.000 1.123 265 F CA 0.511 58.602 58.000 0.151 0.000 1.307 265 F CB 0.408 39.535 39.000 0.212 0.000 1.115 265 F HN 0.228 nan 8.300 nan 0.000 0.592 266 K N 3.850 123.719 120.400 -0.886 0.000 2.568 266 K HA 0.670 4.979 4.320 -0.017 0.000 0.273 266 K C -2.226 173.898 176.600 -0.793 0.000 0.951 266 K CA -0.837 55.032 56.287 -0.696 0.000 0.854 266 K CB 2.112 34.453 32.500 -0.266 0.000 1.424 266 K HN 0.467 nan 8.250 nan 0.000 0.427 267 V N 2.199 121.840 119.914 -0.455 0.000 2.569 267 V HA 0.480 4.590 4.120 -0.017 0.000 0.301 267 V C 0.470 176.634 176.094 0.118 0.000 1.044 267 V CA -0.632 61.561 62.300 -0.180 0.000 0.874 267 V CB 1.546 33.303 31.823 -0.109 0.000 1.002 267 V HN 0.948 nan 8.190 nan 0.000 0.424 268 G N 5.553 114.405 108.800 0.086 0.000 2.588 268 G HA2 0.516 4.466 3.960 -0.017 0.000 0.278 268 G HA3 0.516 4.466 3.960 -0.017 0.000 0.278 268 G C -2.485 172.194 174.900 -0.368 0.000 1.307 268 G CA -0.955 44.154 45.100 0.016 0.000 1.016 268 G HN 0.544 nan 8.290 nan 0.000 0.503 269 P HA 0.136 nan 4.420 nan 0.000 0.276 269 P C 0.317 177.122 177.300 -0.825 0.000 1.261 269 P CA -0.222 62.307 63.100 -0.951 0.000 0.800 269 P CB 1.633 33.023 31.700 -0.517 0.000 1.066 270 E N 1.141 120.796 120.200 -0.908 0.000 2.160 270 E HA -0.201 4.139 4.350 -0.017 0.000 0.195 270 E C 1.857 178.238 176.600 -0.365 0.000 0.991 270 E CA 1.452 57.319 56.400 -0.888 0.000 0.810 270 E CB -0.635 28.847 29.700 -0.363 0.000 0.742 270 E HN 0.462 nan 8.360 nan 0.000 0.466 271 A N 0.678 123.341 122.820 -0.261 0.000 2.024 271 A HA -0.182 4.127 4.320 -0.017 0.000 0.220 271 A C 1.670 179.177 177.584 -0.129 0.000 1.164 271 A CA 1.752 53.700 52.037 -0.148 0.000 0.643 271 A CB -0.156 18.777 19.000 -0.110 0.000 0.806 271 A HN 0.322 nan 8.150 nan 0.000 0.451 272 D N -1.087 119.214 120.400 -0.164 0.000 2.593 272 D HA 0.157 4.787 4.640 -0.017 0.000 0.241 272 D C -0.226 176.048 176.300 -0.043 0.000 1.257 272 D CA -0.183 53.764 54.000 -0.089 0.000 0.828 272 D CB -0.181 40.574 40.800 -0.075 0.000 1.049 272 D HN 0.019 nan 8.370 nan 0.000 0.490 273 K N 0.683 121.050 120.400 -0.055 0.000 3.077 273 K HA -0.263 4.046 4.320 -0.017 0.000 0.264 273 K C -0.500 176.281 176.600 0.301 0.000 1.008 273 K CA 0.415 56.806 56.287 0.174 0.000 0.740 273 K CB -2.632 29.988 32.500 0.200 0.000 1.273 273 K HN 0.502 nan 8.250 nan 0.000 0.477 274 Y N -1.659 118.747 120.300 0.177 0.000 3.108 274 Y HA -0.319 4.221 4.550 -0.017 0.000 0.208 274 Y C 1.084 177.165 175.900 0.301 0.000 1.245 274 Y CA 1.209 59.387 58.100 0.131 0.000 1.171 274 Y CB -1.680 36.793 38.460 0.021 0.000 1.331 274 Y HN 0.346 nan 8.280 nan 0.000 0.534 275 R N 0.997 121.661 120.500 0.273 0.000 2.583 275 R HA 0.222 4.552 4.340 -0.017 0.000 0.274 275 R C 0.022 176.358 176.300 0.060 0.000 0.998 275 R CA -0.382 55.847 56.100 0.215 0.000 1.081 275 R CB 0.310 30.657 30.300 0.080 0.000 0.940 275 R HN 0.335 nan 8.270 nan 0.000 0.413 276 L N 4.273 125.411 121.223 -0.142 0.000 2.307 276 L HA 0.443 4.772 4.340 -0.017 0.000 0.282 276 L C -0.718 175.940 176.870 -0.354 0.000 1.051 276 L CA 0.370 54.882 54.840 -0.546 0.000 0.804 276 L CB 1.699 42.944 42.059 -1.356 0.000 1.197 276 L HN 0.880 nan 8.230 nan 0.000 0.431 277 T N 1.658 116.021 114.554 -0.319 0.000 2.853 277 T HA 0.742 5.081 4.350 -0.017 0.000 0.311 277 T C -1.077 173.584 174.700 -0.066 0.000 1.307 277 T CA -0.532 61.431 62.100 -0.229 0.000 1.019 277 T CB 1.414 70.173 68.868 -0.183 0.000 1.264 277 T HN 0.830 nan 8.240 nan 0.000 0.497 278 Y N -1.271 119.001 120.300 -0.047 0.000 2.641 278 Y HA 0.818 5.358 4.550 -0.017 0.000 0.333 278 Y C 0.749 176.686 175.900 0.061 0.000 1.174 278 Y CA -1.038 57.084 58.100 0.036 0.000 1.057 278 Y CB 0.802 39.367 38.460 0.176 0.000 1.322 278 Y HN 0.797 nan 8.280 nan 0.000 0.457 279 A N 1.473 124.410 122.820 0.195 0.000 1.872 279 A HA 0.308 4.618 4.320 -0.017 0.000 0.214 279 A C -0.200 177.660 177.584 0.460 0.000 1.187 279 A CA 2.120 54.277 52.037 0.200 0.000 0.614 279 A CB -0.632 18.450 19.000 0.136 0.000 0.826 279 A HN 1.197 nan 8.150 nan 0.000 0.442 280 Y N -5.823 114.787 120.300 0.516 0.000 2.732 280 Y HA 0.526 5.066 4.550 -0.017 0.000 0.342 280 Y C -0.878 175.318 175.900 0.493 0.000 1.203 280 Y CA -2.497 55.930 58.100 0.544 0.000 1.092 280 Y CB -0.030 38.601 38.460 0.285 0.000 1.345 280 Y HN 0.089 nan 8.280 nan 0.000 0.458 281 F N 2.983 123.185 119.950 0.419 0.000 2.541 281 F HA 0.543 5.060 4.527 -0.017 0.000 0.378 281 F C 0.861 176.712 175.800 0.086 0.000 1.068 281 F CA -0.209 57.777 58.000 -0.022 0.000 1.199 281 F CB 1.083 40.115 39.000 0.054 0.000 1.091 281 F HN 0.791 nan 8.300 nan 0.000 0.555 282 A N 4.934 127.429 122.820 -0.542 0.000 2.278 282 A HA 0.508 4.818 4.320 -0.017 0.000 0.212 282 A C 1.084 178.311 177.584 -0.595 0.000 1.213 282 A CA 0.529 52.375 52.037 -0.319 0.000 0.840 282 A CB -1.378 17.524 19.000 -0.163 0.000 0.866 282 A HN 1.781 nan 8.150 nan 0.000 0.489 283 G N -2.602 105.291 108.800 -1.511 0.000 2.662 283 G HA2 0.507 4.457 3.960 -0.017 0.000 0.686 283 G HA3 0.507 4.457 3.960 -0.017 0.000 0.686 283 G C 0.062 174.486 174.900 -0.793 0.000 1.271 283 G CA -0.436 44.001 45.100 -1.106 0.000 0.816 283 G HN 2.292 nan 8.290 nan 0.000 0.608 284 G N 0.101 108.768 108.800 -0.222 0.000 2.226 284 G HA2 0.579 4.529 3.960 -0.017 0.000 0.257 284 G HA3 0.579 4.529 3.960 -0.017 0.000 0.257 284 G C 0.221 175.192 174.900 0.118 0.000 1.732 284 G CA 0.604 45.676 45.100 -0.047 0.000 0.914 284 G HN 1.744 nan 8.290 nan 0.000 0.742 285 D N 0.332 120.746 120.400 0.022 0.000 2.403 285 D HA 0.055 4.685 4.640 -0.017 0.000 0.227 285 D C 1.688 177.991 176.300 0.006 0.000 0.995 285 D CA 0.968 54.999 54.000 0.052 0.000 0.928 285 D CB 0.209 41.024 40.800 0.026 0.000 0.887 285 D HN 0.717 nan 8.370 nan 0.000 0.529 286 A N 0.087 122.858 122.820 -0.081 0.000 2.147 286 A HA 0.522 4.832 4.320 -0.017 0.000 0.211 286 A C 1.302 179.057 177.584 0.284 0.000 1.160 286 A CA 0.643 52.548 52.037 -0.221 0.000 0.781 286 A CB -0.156 18.541 19.000 -0.506 0.000 0.842 286 A HN 0.613 nan 8.150 nan 0.000 0.475 287 G N -0.547 108.451 108.800 0.331 0.000 2.699 287 G HA2 -0.034 3.915 3.960 -0.017 0.000 0.686 287 G HA3 -0.034 3.915 3.960 -0.017 0.000 0.686 287 G C -0.889 174.064 174.900 0.087 0.000 1.301 287 G CA -0.112 45.139 45.100 0.251 0.000 0.816 287 G HN 0.292 nan 8.290 nan 0.000 0.595 288 D N 0.995 121.112 120.400 -0.471 0.000 2.494 288 D HA 0.563 5.193 4.640 -0.017 0.000 0.217 288 D C 1.319 177.487 176.300 -0.221 0.000 1.153 288 D CA 0.573 54.194 54.000 -0.631 0.000 0.954 288 D CB 0.550 40.688 40.800 -1.104 0.000 1.034 288 D HN 0.858 nan 8.370 nan 0.000 0.518 289 A N 3.403 125.970 122.820 -0.421 0.000 2.016 289 A HA -0.073 4.237 4.320 -0.017 0.000 0.217 289 A C 1.503 179.013 177.584 -0.124 0.000 1.162 289 A CA 0.413 52.042 52.037 -0.679 0.000 0.662 289 A CB -0.417 17.387 19.000 -1.993 0.000 0.812 289 A HN 0.483 nan 8.150 nan 0.000 0.450 290 F N 0.297 120.236 119.950 -0.019 0.000 2.546 290 F HA -0.037 4.479 4.527 -0.017 0.000 0.298 290 F C 1.649 177.643 175.800 0.323 0.000 1.120 290 F CA 0.968 59.120 58.000 0.254 0.000 1.456 290 F CB -0.582 38.459 39.000 0.069 0.000 1.088 290 F HN 0.331 nan 8.300 nan 0.000 0.572 291 D N -0.582 120.056 120.400 0.396 0.000 2.340 291 D HA 0.291 4.921 4.640 -0.017 0.000 0.220 291 D C 0.948 177.350 176.300 0.170 0.000 1.039 291 D CA 0.968 55.138 54.000 0.284 0.000 0.866 291 D CB 0.160 41.082 40.800 0.203 0.000 0.913 291 D HN 0.254 nan 8.370 nan 0.000 0.523 292 G N -0.434 108.465 108.800 0.165 0.000 2.663 292 G HA2 -0.031 3.919 3.960 -0.017 0.000 0.686 292 G HA3 -0.031 3.919 3.960 -0.017 0.000 0.686 292 G C -1.061 173.900 174.900 0.103 0.000 1.288 292 G CA -0.507 44.659 45.100 0.111 0.000 0.836 292 G HN 0.225 nan 8.290 nan 0.000 0.584 293 F N 0.779 120.623 119.950 -0.176 0.000 2.630 293 F HA 0.523 5.039 4.527 -0.017 0.000 0.325 293 F C -0.565 174.884 175.800 -0.585 0.000 1.184 293 F CA -0.843 56.904 58.000 -0.422 0.000 1.011 293 F CB 2.035 40.648 39.000 -0.645 0.000 1.268 293 F HN 0.617 nan 8.300 nan 0.000 0.480 294 D N 4.884 124.717 120.400 -0.946 0.000 2.346 294 D HA 0.072 4.702 4.640 -0.017 0.000 0.260 294 D C 0.284 176.187 176.300 -0.662 0.000 1.252 294 D CA 0.478 54.118 54.000 -0.600 0.000 0.895 294 D CB 0.249 40.783 40.800 -0.444 0.000 1.097 294 D HN 0.421 nan 8.370 nan 0.000 0.489 295 F N 1.506 121.461 119.950 0.008 0.000 2.765 295 F HA 0.233 4.749 4.527 -0.017 0.000 0.302 295 F C 2.179 178.023 175.800 0.073 0.000 1.111 295 F CA 0.194 58.281 58.000 0.145 0.000 1.359 295 F CB 0.037 39.147 39.000 0.182 0.000 1.097 295 F HN 0.603 nan 8.300 nan 0.000 0.577 296 G N 0.915 109.794 108.800 0.132 0.000 2.283 296 G HA2 -0.342 3.608 3.960 -0.017 0.000 0.280 296 G HA3 -0.342 3.608 3.960 -0.017 0.000 0.280 296 G C 0.719 175.692 174.900 0.121 0.000 1.029 296 G CA 0.789 45.944 45.100 0.091 0.000 0.840 296 G HN 0.380 nan 8.290 nan 0.000 0.505 297 D N -0.500 119.994 120.400 0.157 0.000 2.469 297 D HA 0.335 4.965 4.640 -0.017 0.000 0.213 297 D C 0.380 176.744 176.300 0.106 0.000 1.135 297 D CA 0.424 54.500 54.000 0.126 0.000 0.834 297 D CB 0.536 41.416 40.800 0.134 0.000 1.009 297 D HN 0.477 nan 8.370 nan 0.000 0.507 298 D N -2.472 117.997 120.400 0.114 0.000 2.755 298 D HA 0.179 4.809 4.640 -0.017 0.000 0.277 298 D C -2.109 174.255 176.300 0.108 0.000 1.261 298 D CA -0.700 53.365 54.000 0.109 0.000 0.759 298 D CB 1.339 42.216 40.800 0.128 0.000 1.279 298 D HN -0.290 nan 8.370 nan 0.000 0.420 299 P HA 0.072 nan 4.420 nan 0.000 0.220 299 P C 0.366 177.735 177.300 0.115 0.000 1.154 299 P CA 0.530 63.682 63.100 0.087 0.000 0.830 299 P CB 0.242 31.986 31.700 0.073 0.000 0.803 300 S N -1.671 114.145 115.700 0.193 0.000 2.614 300 S HA 0.098 4.558 4.470 -0.017 0.000 0.230 300 S C 1.028 175.835 174.600 0.345 0.000 0.952 300 S CA -0.236 58.132 58.200 0.280 0.000 0.949 300 S CB -0.682 62.784 63.200 0.443 0.000 0.786 300 S HN -0.073 nan 8.310 nan 0.000 0.478 301 D N 3.069 123.622 120.400 0.255 0.000 2.108 301 D HA -0.139 4.490 4.640 -0.017 0.000 0.190 301 D C 1.840 178.275 176.300 0.226 0.000 0.995 301 D CA 1.534 55.697 54.000 0.272 0.000 0.834 301 D CB -0.225 40.727 40.800 0.254 0.000 0.967 301 D HN 0.360 nan 8.370 nan 0.000 0.446 302 K N -0.338 120.133 120.400 0.119 0.000 2.032 302 K HA -0.214 4.095 4.320 -0.017 0.000 0.218 302 K C 2.026 178.675 176.600 0.082 0.000 1.054 302 K CA 1.308 57.631 56.287 0.060 0.000 0.941 302 K CB -0.797 31.709 32.500 0.010 0.000 0.720 302 K HN 0.139 nan 8.250 nan 0.000 0.449 303 F N -0.009 119.884 119.950 -0.095 0.000 2.120 303 F HA -0.133 4.383 4.527 -0.017 0.000 0.300 303 F C 1.369 176.972 175.800 -0.328 0.000 1.095 303 F CA 1.441 59.285 58.000 -0.259 0.000 1.249 303 F CB -0.357 38.381 39.000 -0.436 0.000 0.995 303 F HN 0.038 nan 8.300 nan 0.000 0.480 304 F N 0.139 119.960 119.950 -0.215 0.000 2.773 304 F HA 0.114 4.630 4.527 -0.017 0.000 0.304 304 F C 1.944 177.613 175.800 -0.218 0.000 1.129 304 F CA 0.910 58.707 58.000 -0.338 0.000 1.378 304 F CB -0.828 38.066 39.000 -0.177 0.000 1.095 304 F HN 0.088 nan 8.300 nan 0.000 0.565 305 T N -4.284 110.265 114.554 -0.008 0.000 3.040 305 T HA 0.171 4.510 4.350 -0.017 0.000 0.266 305 T C 0.663 175.261 174.700 -0.171 0.000 1.005 305 T CA -0.030 62.072 62.100 0.002 0.000 0.906 305 T CB -0.499 68.540 68.868 0.285 0.000 1.082 305 T HN 0.044 nan 8.240 nan 0.000 0.531 306 S N 0.897 116.488 115.700 -0.181 0.000 2.601 306 S HA 0.395 4.855 4.470 -0.017 0.000 0.271 306 S C 0.119 174.570 174.600 -0.249 0.000 1.305 306 S CA -0.494 57.644 58.200 -0.104 0.000 1.022 306 S CB 0.763 63.956 63.200 -0.013 0.000 0.940 306 S HN 0.466 nan 8.310 nan 0.000 0.525 307 H N -0.427 118.732 119.070 0.149 0.000 3.046 307 H HA 0.365 4.911 4.556 -0.017 0.000 0.262 307 H C 0.115 175.385 175.328 -0.097 0.000 1.044 307 H CA -0.344 55.735 56.048 0.051 0.000 1.209 307 H CB 0.063 29.848 29.762 0.039 0.000 1.507 307 H HN 0.511 nan 8.280 nan 0.000 0.507 308 N N 1.082 119.806 118.700 0.040 0.000 2.468 308 N HA 0.121 4.851 4.740 -0.017 0.000 0.265 308 N C 1.194 176.617 175.510 -0.145 0.000 1.199 308 N CA 1.361 54.310 53.050 -0.168 0.000 0.928 308 N CB 0.579 38.819 38.487 -0.411 0.000 1.059 308 N HN 0.658 nan 8.380 nan 0.000 0.467 309 G N 2.730 111.431 108.800 -0.164 0.000 2.195 309 G HA2 -0.230 3.720 3.960 -0.017 0.000 0.246 309 G HA3 -0.230 3.720 3.960 -0.017 0.000 0.246 309 G C 0.160 175.049 174.900 -0.019 0.000 0.984 309 G CA -0.077 44.969 45.100 -0.089 0.000 0.633 309 G HN 0.503 nan 8.290 nan 0.000 0.525 310 M N 1.332 120.936 119.600 0.006 0.000 2.233 310 M HA 0.336 4.806 4.480 -0.017 0.000 0.350 310 M C 1.019 177.469 176.300 0.250 0.000 1.176 310 M CA 0.144 55.515 55.300 0.119 0.000 1.150 310 M CB 0.576 33.284 32.600 0.181 0.000 1.530 310 M HN 0.375 nan 8.290 nan 0.000 0.459 311 Q N 0.640 120.597 119.800 0.262 0.000 2.308 311 Q HA 0.393 4.723 4.340 -0.017 0.000 0.207 311 Q C -0.947 175.340 176.000 0.479 0.000 1.035 311 Q CA -0.413 55.604 55.803 0.358 0.000 1.008 311 Q CB 0.825 29.696 28.738 0.222 0.000 1.168 311 Q HN 0.505 nan 8.270 nan 0.000 0.565 312 F N 0.029 120.164 119.950 0.307 0.000 2.379 312 F HA 0.314 4.831 4.527 -0.017 0.000 0.332 312 F C -0.459 175.472 175.800 0.220 0.000 1.096 312 F CA 0.011 58.046 58.000 0.059 0.000 1.105 312 F CB 1.363 40.334 39.000 -0.048 0.000 1.189 312 F HN 0.261 nan 8.300 nan 0.000 0.515 313 S N 1.755 117.200 115.700 -0.426 0.000 2.541 313 S HA 0.691 5.151 4.470 -0.017 0.000 0.280 313 S C -0.738 173.719 174.600 -0.238 0.000 1.112 313 S CA -0.727 57.391 58.200 -0.137 0.000 0.925 313 S CB 1.902 65.046 63.200 -0.094 0.000 1.067 313 S HN 0.787 nan 8.310 nan 0.000 0.479 314 T N -0.925 113.642 114.554 0.021 0.000 2.865 314 T HA 0.488 4.828 4.350 -0.017 0.000 0.294 314 T C 1.159 175.875 174.700 0.027 0.000 1.119 314 T CA -1.048 61.070 62.100 0.029 0.000 1.007 314 T CB 0.854 69.825 68.868 0.171 0.000 1.225 314 T HN 0.820 nan 8.240 nan 0.000 0.515 315 W N 1.930 123.269 121.300 0.065 0.000 2.342 315 W HA -0.121 4.529 4.660 -0.017 0.000 0.297 315 W C 0.557 177.101 176.519 0.041 0.000 1.213 315 W CA 1.957 59.331 57.345 0.049 0.000 1.251 315 W CB -0.985 28.508 29.460 0.054 0.000 1.136 315 W HN 0.783 nan 8.180 nan 0.000 0.526 316 D N -0.101 119.628 120.400 -1.119 0.000 2.328 316 D HA -0.024 4.606 4.640 -0.017 0.000 0.226 316 D C -0.400 175.592 176.300 -0.515 0.000 1.066 316 D CA 0.082 53.420 54.000 -1.103 0.000 0.861 316 D CB -1.014 38.830 40.800 -1.594 0.000 0.912 316 D HN 0.383 nan 8.370 nan 0.000 0.521 317 N N 0.448 118.940 118.700 -0.348 0.000 2.827 317 N HA -0.007 4.723 4.740 -0.017 0.000 0.240 317 N C -1.771 173.595 175.510 -0.239 0.000 1.352 317 N CA -0.398 52.426 53.050 -0.376 0.000 0.760 317 N CB 0.829 38.908 38.487 -0.680 0.000 1.426 317 N HN -0.131 nan 8.380 nan 0.000 0.561 318 D N 1.685 121.983 120.400 -0.169 0.000 2.317 318 D HA 0.184 4.813 4.640 -0.017 0.000 0.252 318 D C -0.454 175.791 176.300 -0.093 0.000 1.174 318 D CA 0.245 54.191 54.000 -0.090 0.000 0.866 318 D CB 0.756 41.522 40.800 -0.057 0.000 1.127 318 D HN 0.589 nan 8.370 nan 0.000 0.467 319 N N 2.004 120.678 118.700 -0.043 0.000 2.390 319 N HA 0.093 4.823 4.740 -0.017 0.000 0.259 319 N C -1.269 174.263 175.510 0.036 0.000 1.395 319 N CA -0.548 52.493 53.050 -0.015 0.000 0.852 319 N CB 0.677 39.162 38.487 -0.002 0.000 1.371 319 N HN 0.405 nan 8.380 nan 0.000 0.491 320 D N -0.587 119.839 120.400 0.043 0.000 2.387 320 D HA 0.186 4.816 4.640 -0.017 0.000 0.251 320 D C 0.281 176.635 176.300 0.089 0.000 1.141 320 D CA -0.510 53.539 54.000 0.081 0.000 0.987 320 D CB 0.902 41.766 40.800 0.106 0.000 1.116 320 D HN -0.264 nan 8.370 nan 0.000 0.491 321 K N 0.429 120.898 120.400 0.115 0.000 3.041 321 K HA 0.202 4.511 4.320 -0.017 0.000 0.243 321 K C -0.903 175.785 176.600 0.146 0.000 1.167 321 K CA -0.347 56.023 56.287 0.138 0.000 1.235 321 K CB -0.977 31.638 32.500 0.191 0.000 1.205 321 K HN 0.420 nan 8.250 nan 0.000 0.448 322 F N 0.884 120.789 119.950 -0.074 0.000 2.578 322 F HA 0.155 4.672 4.527 -0.017 0.000 0.311 322 F C 1.159 176.904 175.800 -0.092 0.000 1.094 322 F CA -1.694 56.226 58.000 -0.133 0.000 0.923 322 F CB 1.617 40.525 39.000 -0.154 0.000 1.230 322 F HN 0.155 nan 8.300 nan 0.000 0.450 323 E N 2.449 122.264 120.200 -0.642 0.000 2.268 323 E HA 0.133 4.472 4.350 -0.017 0.000 0.195 323 E C 0.897 177.024 176.600 -0.788 0.000 0.995 323 E CA 0.845 56.899 56.400 -0.576 0.000 0.836 323 E CB -0.043 29.412 29.700 -0.408 0.000 0.763 323 E HN 0.685 nan 8.360 nan 0.000 0.491 324 G N 0.952 108.731 108.800 -1.703 0.000 2.531 324 G HA2 0.131 4.080 3.960 -0.017 0.000 0.253 324 G HA3 0.131 4.080 3.960 -0.017 0.000 0.253 324 G C -0.885 173.822 174.900 -0.321 0.000 1.439 324 G CA -0.602 43.922 45.100 -0.960 0.000 1.056 324 G HN 0.246 nan 8.290 nan 0.000 0.555 325 N N -1.461 117.259 118.700 0.034 0.000 2.682 325 N HA 0.228 4.957 4.740 -0.017 0.000 0.252 325 N C 1.009 176.630 175.510 0.185 0.000 1.081 325 N CA -0.751 52.369 53.050 0.117 0.000 0.844 325 N CB 0.703 39.240 38.487 0.084 0.000 1.167 325 N HN 0.328 nan 8.380 nan 0.000 0.523 326 c N 1.827 120.552 118.600 0.208 0.000 2.359 326 c HA -0.220 4.339 4.570 -0.017 0.000 0.277 326 c C 2.844 176.985 174.090 0.085 0.000 1.192 326 c CA 1.488 57.868 56.329 0.085 0.000 1.759 326 c CB -1.311 41.225 42.510 0.044 0.000 2.038 326 c HN 0.904 nan 8.230 nan 0.000 0.448 327 A N 0.052 122.925 122.820 0.089 0.000 1.927 327 A HA -0.314 3.995 4.320 -0.017 0.000 0.220 327 A C 2.080 179.764 177.584 0.167 0.000 1.185 327 A CA 2.415 54.511 52.037 0.100 0.000 0.639 327 A CB -0.761 18.269 19.000 0.051 0.000 0.820 327 A HN 0.788 nan 8.150 nan 0.000 0.451 328 E N -0.634 119.679 120.200 0.190 0.000 2.072 328 E HA -0.205 4.134 4.350 -0.017 0.000 0.190 328 E C 2.209 178.894 176.600 0.143 0.000 0.982 328 E CA 1.140 57.664 56.400 0.207 0.000 0.803 328 E CB -0.170 29.663 29.700 0.222 0.000 0.755 328 E HN 0.778 nan 8.360 nan 0.000 0.453 329 Q N 0.102 119.983 119.800 0.134 0.000 2.046 329 Q HA -0.152 4.178 4.340 -0.017 0.000 0.200 329 Q C 1.354 177.444 176.000 0.151 0.000 0.975 329 Q CA 1.592 57.478 55.803 0.139 0.000 0.836 329 Q CB 0.014 28.820 28.738 0.113 0.000 0.896 329 Q HN 0.272 nan 8.270 nan 0.000 0.428 330 D N -0.502 119.979 120.400 0.134 0.000 2.355 330 D HA 0.092 4.722 4.640 -0.017 0.000 0.218 330 D C 0.202 176.610 176.300 0.181 0.000 1.004 330 D CA 0.643 54.747 54.000 0.173 0.000 0.880 330 D CB 0.136 41.026 40.800 0.148 0.000 0.911 330 D HN 0.369 nan 8.370 nan 0.000 0.528 331 G N 0.914 109.806 108.800 0.154 0.000 2.363 331 G HA2 -0.117 3.832 3.960 -0.017 0.000 0.286 331 G HA3 -0.117 3.832 3.960 -0.017 0.000 0.286 331 G C 0.179 175.179 174.900 0.167 0.000 0.975 331 G CA 0.690 45.873 45.100 0.139 0.000 1.309 331 G HN 0.549 nan 8.290 nan 0.000 0.491 332 S N -1.166 114.651 115.700 0.194 0.000 2.694 332 S HA 0.852 5.312 4.470 -0.017 0.000 0.273 332 S C -0.200 174.423 174.600 0.038 0.000 1.180 332 S CA -0.036 58.286 58.200 0.204 0.000 0.864 332 S CB 1.370 64.670 63.200 0.167 0.000 1.198 332 S HN 1.898 nan 8.310 nan 0.000 0.499 333 G N 0.096 108.742 108.800 -0.256 0.000 2.557 333 G HA2 0.622 4.571 3.960 -0.017 0.000 0.310 333 G HA3 0.622 4.571 3.960 -0.017 0.000 0.310 333 G C -1.395 172.990 174.900 -0.858 0.000 1.328 333 G CA -0.582 43.866 45.100 -1.088 0.000 0.945 333 G HN 0.706 nan 8.290 nan 0.000 0.494 334 W N 3.016 123.457 121.300 -1.431 0.000 2.982 334 W HA 0.294 4.944 4.660 -0.017 0.000 0.344 334 W C -1.325 174.651 176.519 -0.906 0.000 1.215 334 W CA -1.250 55.465 57.345 -1.051 0.000 1.182 334 W CB 1.159 30.517 29.460 -0.170 0.000 1.437 334 W HN 0.443 nan 8.180 nan 0.000 0.570 335 W N 5.204 126.095 121.300 -0.681 0.000 1.828 335 W HA 0.174 4.823 4.660 -0.017 0.000 0.470 335 W C 0.057 176.686 176.519 0.183 0.000 0.786 335 W CA -0.083 57.120 57.345 -0.237 0.000 1.816 335 W CB -0.349 28.942 29.460 -0.281 0.000 1.798 335 W HN -0.127 nan 8.180 nan 0.000 0.252 336 M N 1.572 121.345 119.600 0.288 0.000 2.235 336 M HA 0.033 4.503 4.480 -0.017 0.000 0.351 336 M C 1.035 177.447 176.300 0.187 0.000 1.178 336 M CA 0.312 55.793 55.300 0.301 0.000 1.143 336 M CB 1.002 33.701 32.600 0.166 0.000 1.530 336 M HN 0.248 nan 8.290 nan 0.000 0.461 337 N N 2.169 120.937 118.700 0.115 0.000 2.784 337 N HA 0.185 4.915 4.740 -0.017 0.000 0.227 337 N C -0.437 175.097 175.510 0.042 0.000 1.109 337 N CA 0.564 53.636 53.050 0.036 0.000 1.184 337 N CB 0.838 39.272 38.487 -0.089 0.000 1.554 337 N HN 0.662 nan 8.380 nan 0.000 0.589 338 K N 0.198 120.580 120.400 -0.030 0.000 3.302 338 K HA 0.316 4.626 4.320 -0.017 0.000 0.186 338 K C -0.813 175.596 176.600 -0.318 0.000 1.232 338 K CA -0.232 55.940 56.287 -0.192 0.000 0.756 338 K CB -0.551 31.823 32.500 -0.210 0.000 1.076 338 K HN 0.281 nan 8.250 nan 0.000 0.544 339 c N 0.015 118.378 118.600 -0.396 0.000 2.341 339 c HA 0.358 4.917 4.570 -0.017 0.000 0.372 339 c C 0.097 174.114 174.090 -0.123 0.000 1.430 339 c CA 0.259 56.393 56.329 -0.325 0.000 2.316 339 c CB -0.173 42.040 42.510 -0.496 0.000 2.416 339 c HN 0.878 nan 8.230 nan 0.000 0.583 340 H N -2.657 116.388 119.070 -0.041 0.000 3.037 340 H HA 0.665 5.211 4.556 -0.017 0.000 0.336 340 H C -0.278 175.197 175.328 0.246 0.000 1.323 340 H CA -0.029 56.120 56.048 0.169 0.000 1.159 340 H CB 0.792 30.712 29.762 0.262 0.000 1.882 340 H HN -0.057 nan 8.280 nan 0.000 0.535 341 A N 1.281 124.493 122.820 0.653 0.000 2.138 341 A HA 0.575 4.884 4.320 -0.017 0.000 0.203 341 A C 0.949 178.687 177.584 0.257 0.000 1.286 341 A CA 0.515 52.837 52.037 0.475 0.000 0.929 341 A CB 0.009 19.208 19.000 0.330 0.000 0.975 341 A HN 1.041 nan 8.150 nan 0.000 0.480 342 G N -0.750 108.250 108.800 0.333 0.000 2.626 342 G HA2 0.518 4.468 3.960 -0.017 0.000 0.304 342 G HA3 0.518 4.468 3.960 -0.017 0.000 0.304 342 G C -1.221 173.723 174.900 0.074 0.000 1.385 342 G CA -0.136 44.954 45.100 -0.017 0.000 0.957 342 G HN 0.327 nan 8.290 nan 0.000 0.504 343 H N 4.194 123.092 119.070 -0.287 0.000 2.607 343 H HA 0.189 4.734 4.556 -0.017 0.000 0.248 343 H C 0.364 175.219 175.328 -0.788 0.000 1.355 343 H CA -0.533 54.936 56.048 -0.965 0.000 1.524 343 H CB 0.860 30.003 29.762 -1.031 0.000 1.563 343 H HN 0.379 nan 8.280 nan 0.000 0.509 344 L N 1.711 122.369 121.223 -0.942 0.000 2.552 344 L HA -0.005 4.325 4.340 -0.017 0.000 0.227 344 L C 0.927 177.469 176.870 -0.547 0.000 1.146 344 L CA 0.360 54.906 54.840 -0.491 0.000 0.858 344 L CB -0.107 41.912 42.059 -0.067 0.000 0.969 344 L HN 0.410 nan 8.230 nan 0.000 0.451 345 N N 0.418 118.641 118.700 -0.794 0.000 2.251 345 N HA 0.120 4.849 4.740 -0.017 0.000 0.217 345 N C 0.723 175.869 175.510 -0.607 0.000 1.124 345 N CA 0.092 52.862 53.050 -0.468 0.000 0.843 345 N CB 0.545 39.087 38.487 0.092 0.000 1.024 345 N HN 0.174 nan 8.380 nan 0.000 0.501 346 G N -0.435 107.813 108.800 -0.921 0.000 2.588 346 G HA2 0.291 4.240 3.960 -0.017 0.000 0.278 346 G HA3 0.291 4.240 3.960 -0.017 0.000 0.278 346 G C -0.047 174.659 174.900 -0.324 0.000 1.307 346 G CA -0.382 44.325 45.100 -0.654 0.000 1.016 346 G HN -0.001 nan 8.290 nan 0.000 0.503 347 V N 0.166 119.933 119.914 -0.245 0.000 2.585 347 V HA -0.017 4.093 4.120 -0.017 0.000 0.296 347 V C -0.127 175.690 176.094 -0.461 0.000 1.035 347 V CA -0.028 62.075 62.300 -0.328 0.000 1.084 347 V CB 0.515 32.062 31.823 -0.461 0.000 0.953 347 V HN 0.497 nan 8.190 nan 0.000 0.483 348 Y N 6.166 126.227 120.300 -0.399 0.000 2.624 348 Y HA 0.263 4.803 4.550 -0.017 0.000 0.354 348 Y C -0.253 175.459 175.900 -0.315 0.000 1.051 348 Y CA -0.170 57.771 58.100 -0.266 0.000 1.377 348 Y CB -0.080 38.311 38.460 -0.115 0.000 1.168 348 Y HN 0.561 nan 8.280 nan 0.000 0.525 349 Y N 4.059 124.187 120.300 -0.287 0.000 2.350 349 Y HA 0.219 4.758 4.550 -0.017 0.000 0.340 349 Y C 0.347 176.094 175.900 -0.256 0.000 1.006 349 Y CA -0.739 57.222 58.100 -0.232 0.000 1.166 349 Y CB 0.765 39.014 38.460 -0.353 0.000 1.168 349 Y HN 0.500 nan 8.280 nan 0.000 0.502 350 Q N 1.576 121.384 119.800 0.013 0.000 2.337 350 Q HA 0.392 4.722 4.340 -0.017 0.000 0.270 350 Q C 1.069 176.690 176.000 -0.632 0.000 1.002 350 Q CA 1.279 56.978 55.803 -0.173 0.000 0.888 350 Q CB 0.620 29.376 28.738 0.030 0.000 1.222 350 Q HN 0.939 nan 8.270 nan 0.000 0.400 351 G N 2.168 110.040 108.800 -1.547 0.000 2.253 351 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.251 351 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.251 351 G C 0.880 174.838 174.900 -1.570 0.000 0.998 351 G CA 0.499 44.813 45.100 -1.311 0.000 0.621 351 G HN 1.747 nan 8.290 nan 0.000 0.524 352 G N -1.685 106.191 108.800 -1.541 0.000 2.417 352 G HA2 -0.143 3.806 3.960 -0.017 0.000 0.233 352 G HA3 -0.143 3.806 3.960 -0.017 0.000 0.233 352 G C 0.508 175.252 174.900 -0.260 0.000 1.103 352 G CA 1.126 45.691 45.100 -0.891 0.000 0.647 352 G HN 1.795 nan 8.290 nan 0.000 0.512 353 T N 1.961 116.470 114.554 -0.075 0.000 2.771 353 T HA 0.622 4.961 4.350 -0.017 0.000 0.291 353 T C -0.336 174.420 174.700 0.093 0.000 0.954 353 T CA 0.628 62.804 62.100 0.126 0.000 1.045 353 T CB 1.117 70.028 68.868 0.071 0.000 0.917 353 T HN 1.020 nan 8.240 nan 0.000 0.484 354 Y N 0.236 120.474 120.300 -0.104 0.000 2.689 354 Y HA 0.812 5.351 4.550 -0.017 0.000 0.333 354 Y C -0.418 175.419 175.900 -0.106 0.000 1.190 354 Y CA -1.656 56.295 58.100 -0.249 0.000 1.063 354 Y CB 0.862 38.865 38.460 -0.761 0.000 1.294 354 Y HN 0.630 nan 8.280 nan 0.000 0.466 355 S N -0.030 115.475 115.700 -0.325 0.000 2.704 355 S HA 0.378 4.837 4.470 -0.017 0.000 0.296 355 S C 0.342 174.577 174.600 -0.608 0.000 1.138 355 S CA -0.736 57.093 58.200 -0.618 0.000 0.875 355 S CB 2.047 64.959 63.200 -0.480 0.000 1.151 355 S HN 0.929 nan 8.310 nan 0.000 0.500 356 K N -0.182 119.534 120.400 -1.140 0.000 2.281 356 K HA -0.088 4.222 4.320 -0.017 0.000 0.203 356 K C 1.883 178.344 176.600 -0.231 0.000 1.046 356 K CA 1.340 57.204 56.287 -0.705 0.000 0.938 356 K CB -0.693 31.384 32.500 -0.705 0.000 0.737 356 K HN 0.691 nan 8.250 nan 0.000 0.458 357 A N 0.185 122.864 122.820 -0.235 0.000 1.930 357 A HA -0.049 4.261 4.320 -0.017 0.000 0.215 357 A C 2.053 179.626 177.584 -0.020 0.000 1.176 357 A CA 1.339 53.308 52.037 -0.113 0.000 0.632 357 A CB -0.343 18.581 19.000 -0.126 0.000 0.819 357 A HN 0.291 nan 8.150 nan 0.000 0.445 358 S N 0.184 115.886 115.700 0.002 0.000 2.380 358 S HA -0.136 4.323 4.470 -0.017 0.000 0.229 358 S C 1.394 176.107 174.600 0.189 0.000 1.043 358 S CA 1.538 59.798 58.200 0.099 0.000 1.038 358 S CB -0.895 62.354 63.200 0.082 0.000 0.872 358 S HN 0.879 nan 8.310 nan 0.000 0.456 359 T N -0.170 114.518 114.554 0.224 0.000 2.913 359 T HA 0.349 4.688 4.350 -0.017 0.000 0.287 359 T C -2.115 172.667 174.700 0.137 0.000 1.008 359 T CA -1.752 60.493 62.100 0.241 0.000 1.067 359 T CB 1.127 70.188 68.868 0.321 0.000 0.996 359 T HN -0.105 nan 8.240 nan 0.000 0.513 360 P HA 0.032 nan 4.420 nan 0.000 0.215 360 P C 1.158 178.490 177.300 0.053 0.000 1.157 360 P CA 0.991 64.137 63.100 0.078 0.000 0.859 360 P CB 0.023 31.771 31.700 0.081 0.000 0.786 361 N N -1.852 116.895 118.700 0.078 0.000 2.250 361 N HA 0.031 4.760 4.740 -0.017 0.000 0.181 361 N C 1.372 176.790 175.510 -0.154 0.000 1.017 361 N CA 1.065 54.126 53.050 0.019 0.000 0.866 361 N CB -0.061 38.537 38.487 0.185 0.000 0.985 361 N HN 0.177 nan 8.380 nan 0.000 0.429 362 G N -0.277 108.480 108.800 -0.071 0.000 2.428 362 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.199 362 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.199 362 G C -0.381 174.547 174.900 0.047 0.000 1.005 362 G CA -0.548 44.495 45.100 -0.095 0.000 0.671 362 G HN 0.169 nan 8.290 nan 0.000 0.485 363 Y N 3.549 123.958 120.300 0.181 0.000 2.597 363 Y HA 0.344 4.883 4.550 -0.017 0.000 0.336 363 Y C 0.930 176.933 175.900 0.171 0.000 1.216 363 Y CA -0.383 57.792 58.100 0.125 0.000 1.463 363 Y CB 0.407 38.880 38.460 0.021 0.000 1.303 363 Y HN 0.319 nan 8.280 nan 0.000 0.576 364 D N 1.995 122.451 120.400 0.093 0.000 2.346 364 D HA -0.032 4.598 4.640 -0.017 0.000 0.260 364 D C -0.071 176.354 176.300 0.208 0.000 1.252 364 D CA -0.279 53.653 54.000 -0.114 0.000 0.895 364 D CB -0.107 40.233 40.800 -0.766 0.000 1.097 364 D HN 0.875 nan 8.370 nan 0.000 0.489 365 N N 1.237 120.150 118.700 0.355 0.000 2.235 365 N HA 0.170 4.899 4.740 -0.017 0.000 0.231 365 N C 0.691 176.325 175.510 0.206 0.000 1.177 365 N CA -0.922 52.313 53.050 0.308 0.000 0.874 365 N CB 0.716 39.373 38.487 0.284 0.000 1.097 365 N HN 0.333 nan 8.380 nan 0.000 0.518 366 G N 0.824 109.712 108.800 0.148 0.000 2.525 366 G HA2 0.403 4.353 3.960 -0.017 0.000 0.287 366 G HA3 0.403 4.353 3.960 -0.017 0.000 0.287 366 G C -0.080 174.766 174.900 -0.090 0.000 1.350 366 G CA -0.859 44.203 45.100 -0.062 0.000 1.039 366 G HN 0.243 nan 8.290 nan 0.000 0.513 367 I N 1.534 122.006 120.570 -0.162 0.000 2.227 367 I HA 0.200 4.360 4.170 -0.017 0.000 0.297 367 I C 0.380 176.481 176.117 -0.026 0.000 1.173 367 I CA 0.179 61.364 61.300 -0.191 0.000 1.356 367 I CB -0.670 37.196 38.000 -0.222 0.000 1.485 367 I HN 0.279 nan 8.210 nan 0.000 0.604 368 I N 1.467 122.064 120.570 0.045 0.000 2.863 368 I HA 0.564 4.724 4.170 -0.017 0.000 0.311 368 I C -0.972 175.320 176.117 0.292 0.000 1.026 368 I CA -0.615 60.791 61.300 0.177 0.000 1.077 368 I CB 2.709 40.803 38.000 0.157 0.000 1.262 368 I HN 0.551 nan 8.210 nan 0.000 0.461 369 W N 4.538 125.896 121.300 0.096 0.000 1.982 369 W HA 0.399 5.049 4.660 -0.017 0.000 0.299 369 W C 0.481 177.039 176.519 0.065 0.000 1.011 369 W CA -0.197 57.204 57.345 0.093 0.000 1.324 369 W CB 1.639 31.159 29.460 0.101 0.000 1.372 369 W HN 0.961 nan 8.180 nan 0.000 0.323 370 A N 1.581 124.310 122.820 -0.152 0.000 1.969 370 A HA -0.378 3.931 4.320 -0.017 0.000 0.223 370 A C 1.977 179.257 177.584 -0.506 0.000 1.218 370 A CA 3.348 55.076 52.037 -0.514 0.000 0.667 370 A CB -1.075 17.322 19.000 -1.005 0.000 0.826 370 A HN 0.664 nan 8.150 nan 0.000 0.472 371 T N -6.627 107.803 114.554 -0.208 0.000 3.155 371 T HA -0.080 4.260 4.350 -0.017 0.000 0.264 371 T C 1.079 175.976 174.700 0.329 0.000 1.160 371 T CA 1.364 63.527 62.100 0.105 0.000 1.075 371 T CB -0.204 68.740 68.868 0.127 0.000 0.921 371 T HN 0.692 nan 8.240 nan 0.000 0.533 372 W N 0.952 122.338 121.300 0.143 0.000 2.782 372 W HA 0.459 5.109 4.660 -0.017 0.000 0.268 372 W C -0.334 176.254 176.519 0.116 0.000 1.043 372 W CA -0.391 57.054 57.345 0.168 0.000 1.387 372 W CB 1.016 30.623 29.460 0.245 0.000 0.904 372 W HN -0.155 nan 8.180 nan 0.000 0.625 373 K N -0.228 120.240 120.400 0.113 0.000 2.555 373 K HA 0.222 4.532 4.320 -0.017 0.000 0.279 373 K C -0.526 176.089 176.600 0.026 0.000 0.986 373 K CA -0.633 55.639 56.287 -0.025 0.000 0.880 373 K CB 1.261 33.833 32.500 0.119 0.000 1.474 373 K HN -0.321 nan 8.250 nan 0.000 0.433 374 T N 0.147 114.717 114.554 0.027 0.000 2.802 374 T HA 0.081 4.421 4.350 -0.017 0.000 0.305 374 T C 1.295 176.022 174.700 0.045 0.000 1.053 374 T CA 0.325 62.456 62.100 0.052 0.000 1.058 374 T CB 0.446 69.379 68.868 0.108 0.000 0.988 374 T HN 0.486 nan 8.240 nan 0.000 0.539 375 R N 1.445 121.890 120.500 -0.092 0.000 2.159 375 R HA -0.089 4.241 4.340 -0.017 0.000 0.237 375 R C 0.853 176.831 176.300 -0.536 0.000 1.131 375 R CA 1.690 57.573 56.100 -0.362 0.000 0.982 375 R CB -0.124 29.754 30.300 -0.703 0.000 0.868 375 R HN 0.696 nan 8.270 nan 0.000 0.453 376 W N -0.454 120.805 121.300 -0.068 0.000 3.121 376 W HA 0.205 4.855 4.660 -0.017 0.000 0.441 376 W C -0.497 176.015 176.519 -0.012 0.000 0.878 376 W CA -0.719 56.357 57.345 -0.450 0.000 2.101 376 W CB 0.042 29.157 29.460 -0.576 0.000 1.067 376 W HN -0.053 nan 8.180 nan 0.000 0.834 377 Y N 1.305 121.760 120.300 0.259 0.000 2.349 377 Y HA 0.443 4.983 4.550 -0.017 0.000 0.324 377 Y C -0.286 175.812 175.900 0.329 0.000 1.005 377 Y CA -1.710 56.556 58.100 0.277 0.000 1.240 377 Y CB 1.138 39.678 38.460 0.133 0.000 1.117 377 Y HN -0.199 nan 8.280 nan 0.000 0.463 378 S N 7.301 122.984 115.700 -0.028 0.000 2.475 378 S HA 0.508 4.967 4.470 -0.017 0.000 0.281 378 S C 0.053 174.530 174.600 -0.204 0.000 1.198 378 S CA -0.905 57.240 58.200 -0.092 0.000 1.063 378 S CB 0.084 63.225 63.200 -0.098 0.000 0.972 378 S HN 0.634 nan 8.310 nan 0.000 0.486 379 M N 4.108 123.631 119.600 -0.128 0.000 2.228 379 M HA 0.123 4.593 4.480 -0.017 0.000 0.303 379 M C 1.395 177.525 176.300 -0.284 0.000 1.099 379 M CA 0.548 55.777 55.300 -0.119 0.000 1.171 379 M CB -0.185 32.384 32.600 -0.052 0.000 1.412 379 M HN 0.833 nan 8.290 nan 0.000 0.447 380 K N 0.630 120.665 120.400 -0.608 0.000 2.244 380 K HA 0.114 4.424 4.320 -0.017 0.000 0.200 380 K C -0.075 176.261 176.600 -0.440 0.000 1.052 380 K CA 0.846 56.467 56.287 -1.111 0.000 0.980 380 K CB 0.687 32.003 32.500 -1.974 0.000 0.838 380 K HN 0.506 nan 8.250 nan 0.000 0.481 381 K N 0.583 120.797 120.400 -0.310 0.000 2.427 381 K HA 0.301 4.611 4.320 -0.017 0.000 0.252 381 K C -1.469 175.025 176.600 -0.178 0.000 0.931 381 K CA -0.608 55.566 56.287 -0.189 0.000 0.793 381 K CB 2.405 34.791 32.500 -0.191 0.000 1.211 381 K HN -0.140 nan 8.250 nan 0.000 0.426 382 T N 0.625 115.078 114.554 -0.168 0.000 2.916 382 T HA 0.468 4.808 4.350 -0.017 0.000 0.305 382 T C -1.438 173.130 174.700 -0.220 0.000 1.119 382 T CA -0.576 61.404 62.100 -0.200 0.000 1.008 382 T CB 1.904 70.665 68.868 -0.178 0.000 1.129 382 T HN 0.647 nan 8.240 nan 0.000 0.480 383 T N 2.509 116.907 114.554 -0.260 0.000 3.193 383 T HA 0.635 4.974 4.350 -0.017 0.000 0.332 383 T C -1.656 172.833 174.700 -0.352 0.000 1.208 383 T CA -0.682 61.243 62.100 -0.293 0.000 1.080 383 T CB 0.834 69.543 68.868 -0.266 0.000 1.180 383 T HN 0.500 nan 8.240 nan 0.000 0.469 384 M N 5.297 124.625 119.600 -0.453 0.000 2.134 384 M HA 0.493 4.962 4.480 -0.017 0.000 0.310 384 M C -0.518 175.317 176.300 -0.775 0.000 0.966 384 M CA -0.772 54.135 55.300 -0.655 0.000 0.922 384 M CB 2.016 34.081 32.600 -0.891 0.000 1.537 384 M HN 0.664 nan 8.290 nan 0.000 0.424 385 K N 3.995 124.124 120.400 -0.451 0.000 2.443 385 K HA 0.934 5.243 4.320 -0.017 0.000 0.251 385 K C -1.183 175.521 176.600 0.173 0.000 0.972 385 K CA -0.934 55.278 56.287 -0.126 0.000 0.833 385 K CB 2.645 35.106 32.500 -0.064 0.000 1.317 385 K HN 0.791 nan 8.250 nan 0.000 0.441 386 I N -1.326 119.491 120.570 0.412 0.000 2.934 386 I HA 0.736 4.896 4.170 -0.017 0.000 0.306 386 I C -1.060 175.312 176.117 0.425 0.000 1.110 386 I CA -1.298 60.303 61.300 0.501 0.000 1.019 386 I CB 2.139 40.490 38.000 0.585 0.000 1.227 386 I HN 0.850 nan 8.210 nan 0.000 0.434 387 I N 2.763 123.368 120.570 0.059 0.000 2.882 387 I HA 0.460 4.620 4.170 -0.017 0.000 0.298 387 I C -2.831 172.716 176.117 -0.949 0.000 1.462 387 I CA -1.962 59.019 61.300 -0.531 0.000 1.000 387 I CB 3.148 40.517 38.000 -1.052 0.000 1.340 387 I HN 0.409 nan 8.210 nan 0.000 0.462 388 P HA -0.004 nan 4.420 nan 0.000 0.264 388 P C 0.052 177.110 177.300 -0.404 0.000 1.183 388 P CA 0.296 62.887 63.100 -0.848 0.000 0.763 388 P CB 0.243 31.636 31.700 -0.512 0.000 0.807 389 F N 5.123 124.877 119.950 -0.326 0.000 2.126 389 F HA -0.281 4.236 4.527 -0.017 0.000 0.299 389 F C 1.793 177.495 175.800 -0.163 0.000 1.096 389 F CA 2.294 60.185 58.000 -0.181 0.000 1.255 389 F CB -0.887 38.070 39.000 -0.072 0.000 0.997 389 F HN 0.357 nan 8.300 nan 0.000 0.479 390 N N 0.223 118.808 118.700 -0.191 0.000 2.258 390 N HA -0.256 4.473 4.740 -0.017 0.000 0.187 390 N C 1.692 177.014 175.510 -0.314 0.000 1.012 390 N CA 1.547 54.443 53.050 -0.257 0.000 0.870 390 N CB -0.713 37.699 38.487 -0.124 0.000 0.977 390 N HN 0.197 nan 8.380 nan 0.000 0.434 391 R N -0.512 119.787 120.500 -0.334 0.000 2.193 391 R HA 0.216 4.545 4.340 -0.017 0.000 0.213 391 R C -0.124 175.960 176.300 -0.359 0.000 1.055 391 R CA 0.152 56.047 56.100 -0.341 0.000 0.995 391 R CB -0.489 29.564 30.300 -0.410 0.000 0.893 391 R HN 0.343 nan 8.270 nan 0.000 0.459 392 L N 2.198 123.170 121.223 -0.419 0.000 2.356 392 L HA 0.236 4.566 4.340 -0.017 0.000 0.282 392 L C -0.814 175.848 176.870 -0.347 0.000 1.132 392 L CA 0.612 55.243 54.840 -0.348 0.000 0.923 392 L CB -0.357 41.526 42.059 -0.295 0.000 1.278 392 L HN 0.336 nan 8.230 nan 0.000 0.436 393 T N 0.000 114.416 114.554 -0.229 0.000 3.816 393 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 393 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 393 T CB 0.000 68.784 68.868 -0.139 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658