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 1ltj_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLEAQC 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 IIPFNRLTI 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 0.000 175.910 175.900 0.017 0.000 1.272 96 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 96 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 97 E N 1.072 121.064 120.200 -0.347 0.000 5.193 97 E HA 0.172 4.507 4.350 -0.025 0.000 0.181 97 E C -0.249 175.941 176.600 -0.684 0.000 1.240 97 E CA 0.717 56.888 56.400 -0.383 0.000 1.194 97 E CB -1.085 28.435 29.700 -0.300 0.000 1.015 97 E HN 1.129 nan 8.360 nan 0.000 0.369 98 A N 2.904 125.541 122.820 -0.306 0.000 2.346 98 A HA 0.624 4.930 4.320 -0.025 0.000 0.255 98 A C 0.735 178.244 177.584 -0.125 0.000 1.113 98 A CA 0.140 52.102 52.037 -0.125 0.000 0.798 98 A CB 0.314 19.378 19.000 0.106 0.000 1.073 98 A HN 1.255 nan 8.150 nan 0.000 0.502 99 S N -0.622 115.033 115.700 -0.075 0.000 2.593 99 S HA 0.256 4.711 4.470 -0.025 0.000 0.269 99 S C 0.952 175.349 174.600 -0.339 0.000 1.334 99 S CA -0.014 58.099 58.200 -0.144 0.000 1.015 99 S CB 0.105 63.263 63.200 -0.070 0.000 0.912 99 S HN 0.475 nan 8.310 nan 0.000 0.541 100 I N 0.853 121.172 120.570 -0.418 0.000 2.657 100 I HA -0.171 3.984 4.170 -0.025 0.000 0.261 100 I C 1.585 177.436 176.117 -0.443 0.000 1.212 100 I CA 1.051 61.939 61.300 -0.686 0.000 1.453 100 I CB -0.661 37.150 38.000 -0.316 0.000 1.092 100 I HN 0.622 nan 8.210 nan 0.000 0.452 101 L N -0.405 120.681 121.223 -0.228 0.000 2.395 101 L HA -0.047 4.278 4.340 -0.025 0.000 0.218 101 L C 2.350 179.189 176.870 -0.051 0.000 1.130 101 L CA 0.714 55.494 54.840 -0.101 0.000 0.826 101 L CB -0.828 41.196 42.059 -0.059 0.000 0.941 101 L HN 0.152 nan 8.230 nan 0.000 0.451 102 T N -1.723 112.794 114.554 -0.062 0.000 2.896 102 T HA -0.101 4.234 4.350 -0.025 0.000 0.263 102 T C 1.698 176.480 174.700 0.137 0.000 1.050 102 T CA 0.932 63.058 62.100 0.044 0.000 1.140 102 T CB -0.263 68.653 68.868 0.080 0.000 0.877 102 T HN 0.450 nan 8.240 nan 0.000 0.457 103 H N 0.719 119.795 119.070 0.011 0.000 2.321 103 H HA -0.170 4.371 4.556 -0.025 0.000 0.295 103 H C 2.352 177.693 175.328 0.021 0.000 1.102 103 H CA 1.371 57.426 56.048 0.013 0.000 1.266 103 H CB -0.149 29.616 29.762 0.004 0.000 1.363 103 H HN 0.294 nan 8.280 nan 0.000 0.492 104 D N 0.033 120.523 120.400 0.149 0.000 2.133 104 D HA -0.130 4.495 4.640 -0.025 0.000 0.195 104 D C 2.123 178.471 176.300 0.080 0.000 0.997 104 D CA 1.717 55.770 54.000 0.089 0.000 0.840 104 D CB 0.084 40.916 40.800 0.054 0.000 0.947 104 D HN 0.197 nan 8.370 nan 0.000 0.452 105 S N -1.253 114.495 115.700 0.080 0.000 2.356 105 S HA -0.078 4.377 4.470 -0.025 0.000 0.219 105 S C 1.960 176.623 174.600 0.105 0.000 1.036 105 S CA 0.705 58.952 58.200 0.078 0.000 0.965 105 S CB -0.351 62.883 63.200 0.056 0.000 0.864 105 S HN 0.217 nan 8.310 nan 0.000 0.471 106 S N 1.445 117.208 115.700 0.105 0.000 2.402 106 S HA -0.078 4.377 4.470 -0.025 0.000 0.233 106 S C 1.793 176.483 174.600 0.151 0.000 1.030 106 S CA 0.740 59.013 58.200 0.122 0.000 1.003 106 S CB -0.438 62.823 63.200 0.102 0.000 0.813 106 S HN 0.388 nan 8.310 nan 0.000 0.477 107 I N 1.469 122.101 120.570 0.105 0.000 2.315 107 I HA -0.060 4.096 4.170 -0.025 0.000 0.248 107 I C 2.150 178.313 176.117 0.076 0.000 1.117 107 I CA 1.387 62.728 61.300 0.069 0.000 1.404 107 I CB -0.678 37.347 38.000 0.041 0.000 1.071 107 I HN 0.346 nan 8.210 nan 0.000 0.419 108 R N -0.947 119.610 120.500 0.095 0.000 2.193 108 R HA -0.180 4.145 4.340 -0.025 0.000 0.213 108 R C 2.119 178.486 176.300 0.111 0.000 1.055 108 R CA 0.889 57.040 56.100 0.085 0.000 0.995 108 R CB -0.425 29.922 30.300 0.079 0.000 0.893 108 R HN 0.382 nan 8.270 nan 0.000 0.459 109 Y N 1.519 121.839 120.300 0.033 0.000 2.274 109 Y HA -0.132 4.407 4.550 -0.017 0.000 0.290 109 Y C 1.673 177.599 175.900 0.044 0.000 1.145 109 Y CA 1.256 59.378 58.100 0.035 0.000 1.203 109 Y CB -0.079 38.400 38.460 0.032 0.000 0.984 109 Y HN -0.067 nan 8.280 nan 0.000 0.533 110 L N -0.312 120.881 121.223 -0.050 0.000 2.044 110 L HA -0.218 4.107 4.340 -0.025 0.000 0.205 110 L C 2.474 179.315 176.870 -0.050 0.000 1.075 110 L CA 1.519 56.291 54.840 -0.113 0.000 0.747 110 L CB -0.791 41.262 42.059 -0.011 0.000 0.903 110 L HN 0.198 nan 8.230 nan 0.000 0.435 111 Q N 0.118 119.921 119.800 0.004 0.000 2.152 111 Q HA -0.255 4.070 4.340 -0.025 0.000 0.206 111 Q C 2.059 178.103 176.000 0.074 0.000 0.985 111 Q CA 1.798 57.644 55.803 0.072 0.000 0.863 111 Q CB -0.103 28.664 28.738 0.048 0.000 0.904 111 Q HN 0.565 nan 8.270 nan 0.000 0.422 112 E N 0.532 120.720 120.200 -0.019 0.000 2.028 112 E HA -0.152 4.183 4.350 -0.025 0.000 0.190 112 E C 2.153 178.693 176.600 -0.100 0.000 0.984 112 E CA 1.281 57.651 56.400 -0.050 0.000 0.800 112 E CB -0.262 29.408 29.700 -0.050 0.000 0.758 112 E HN 0.526 nan 8.360 nan 0.000 0.448 113 I N -0.715 119.730 120.570 -0.208 0.000 2.493 113 I HA -0.198 3.957 4.170 -0.025 0.000 0.254 113 I C 2.457 178.516 176.117 -0.096 0.000 1.160 113 I CA 1.045 62.230 61.300 -0.193 0.000 1.445 113 I CB -0.282 37.527 38.000 -0.318 0.000 1.086 113 I HN 0.045 nan 8.210 nan 0.000 0.433 114 Y N 2.633 122.850 120.300 -0.137 0.000 2.200 114 Y HA -0.163 4.383 4.550 -0.006 0.000 0.290 114 Y C 2.060 177.923 175.900 -0.062 0.000 1.137 114 Y CA 2.054 60.103 58.100 -0.086 0.000 1.163 114 Y CB -0.768 37.649 38.460 -0.072 0.000 0.988 114 Y HN 0.251 nan 8.280 nan 0.000 0.518 115 N N -0.833 117.699 118.700 -0.279 0.000 2.188 115 N HA -0.182 4.543 4.740 -0.025 0.000 0.184 115 N C 2.042 177.401 175.510 -0.252 0.000 1.018 115 N CA 0.992 53.849 53.050 -0.322 0.000 0.858 115 N CB -0.276 38.160 38.487 -0.084 0.000 0.989 115 N HN 0.305 nan 8.380 nan 0.000 0.426 116 S N 1.161 116.760 115.700 -0.169 0.000 2.356 116 S HA -0.131 4.325 4.470 -0.025 0.000 0.223 116 S C 1.628 176.141 174.600 -0.145 0.000 1.032 116 S CA 1.310 59.436 58.200 -0.125 0.000 1.005 116 S CB -0.397 62.749 63.200 -0.091 0.000 0.867 116 S HN 0.293 nan 8.310 nan 0.000 0.449 117 N N 1.024 119.620 118.700 -0.173 0.000 2.037 117 N HA -0.173 4.552 4.740 -0.025 0.000 0.196 117 N C 1.886 177.286 175.510 -0.184 0.000 1.034 117 N CA 1.416 54.373 53.050 -0.156 0.000 0.861 117 N CB -0.337 38.060 38.487 -0.150 0.000 1.039 117 N HN 0.446 nan 8.380 nan 0.000 0.427 118 N N 0.973 119.491 118.700 -0.304 0.000 2.037 118 N HA -0.242 4.483 4.740 -0.025 0.000 0.196 118 N C 1.836 177.252 175.510 -0.157 0.000 1.034 118 N CA 1.425 54.314 53.050 -0.268 0.000 0.861 118 N CB -0.227 38.023 38.487 -0.394 0.000 1.039 118 N HN 0.282 nan 8.380 nan 0.000 0.427 119 Q N 1.477 121.191 119.800 -0.142 0.000 2.030 119 Q HA -0.097 4.228 4.340 -0.025 0.000 0.204 119 Q C 1.721 177.678 176.000 -0.071 0.000 0.986 119 Q CA 1.797 57.545 55.803 -0.091 0.000 0.843 119 Q CB -0.169 28.522 28.738 -0.078 0.000 0.904 119 Q HN 0.279 nan 8.270 nan 0.000 0.420 120 K N -0.262 120.094 120.400 -0.072 0.000 2.152 120 K HA -0.121 4.184 4.320 -0.025 0.000 0.206 120 K C 2.090 178.661 176.600 -0.049 0.000 1.048 120 K CA 1.487 57.742 56.287 -0.053 0.000 0.933 120 K CB -0.240 32.230 32.500 -0.051 0.000 0.721 120 K HN 0.318 nan 8.250 nan 0.000 0.447 121 I N 0.522 121.056 120.570 -0.060 0.000 2.315 121 I HA -0.229 3.926 4.170 -0.025 0.000 0.248 121 I C 2.093 178.185 176.117 -0.040 0.000 1.117 121 I CA 0.871 62.142 61.300 -0.048 0.000 1.404 121 I CB -0.137 37.829 38.000 -0.056 0.000 1.071 121 I HN -0.062 nan 8.210 nan 0.000 0.419 122 V N 1.250 121.136 119.914 -0.046 0.000 2.427 122 V HA -0.229 3.877 4.120 -0.025 0.000 0.248 122 V C 2.045 178.122 176.094 -0.029 0.000 1.051 122 V CA 1.700 63.979 62.300 -0.036 0.000 1.048 122 V CB -0.769 31.030 31.823 -0.039 0.000 0.666 122 V HN 0.472 nan 8.190 nan 0.000 0.456 123 N N 0.039 118.721 118.700 -0.030 0.000 2.270 123 N HA -0.073 4.652 4.740 -0.025 0.000 0.181 123 N C 1.670 177.168 175.510 -0.020 0.000 1.016 123 N CA 0.945 53.980 53.050 -0.024 0.000 0.870 123 N CB -0.224 38.249 38.487 -0.025 0.000 0.979 123 N HN 0.380 nan 8.380 nan 0.000 0.431 124 L N 1.837 123.046 121.223 -0.022 0.000 2.072 124 L HA -0.009 4.316 4.340 -0.025 0.000 0.205 124 L C 1.882 178.743 176.870 -0.015 0.000 1.079 124 L CA 1.654 56.483 54.840 -0.018 0.000 0.752 124 L CB -0.390 41.657 42.059 -0.019 0.000 0.906 124 L HN -0.084 nan 8.230 nan 0.000 0.436 125 K N -0.437 119.953 120.400 -0.017 0.000 2.103 125 K HA -0.214 4.092 4.320 -0.025 0.000 0.207 125 K C 2.008 178.601 176.600 -0.012 0.000 1.048 125 K CA 1.755 58.034 56.287 -0.014 0.000 0.930 125 K CB -0.122 32.369 32.500 -0.015 0.000 0.716 125 K HN 0.469 nan 8.250 nan 0.000 0.444 126 E N 0.841 121.033 120.200 -0.013 0.000 2.017 126 E HA -0.176 4.159 4.350 -0.025 0.000 0.193 126 E C 1.960 178.554 176.600 -0.010 0.000 0.997 126 E CA 1.295 57.688 56.400 -0.012 0.000 0.804 126 E CB 0.126 29.819 29.700 -0.013 0.000 0.757 126 E HN 0.165 nan 8.360 nan 0.000 0.448 127 K N 0.281 120.674 120.400 -0.011 0.000 2.074 127 K HA -0.165 4.140 4.320 -0.025 0.000 0.209 127 K C 2.144 178.739 176.600 -0.008 0.000 1.048 127 K CA 1.296 57.578 56.287 -0.009 0.000 0.926 127 K CB -0.204 32.291 32.500 -0.010 0.000 0.713 127 K HN 0.051 nan 8.250 nan 0.000 0.444 128 V N 1.226 121.135 119.914 -0.008 0.000 2.469 128 V HA -0.266 3.839 4.120 -0.025 0.000 0.251 128 V C 2.340 178.430 176.094 -0.007 0.000 1.064 128 V CA 1.961 64.257 62.300 -0.007 0.000 1.066 128 V CB -0.696 31.122 31.823 -0.007 0.000 0.667 128 V HN 0.355 nan 8.190 nan 0.000 0.461 129 A N -0.584 122.232 122.820 -0.007 0.000 1.898 129 A HA -0.249 4.056 4.320 -0.025 0.000 0.216 129 A C 2.186 179.766 177.584 -0.006 0.000 1.181 129 A CA 1.712 53.745 52.037 -0.007 0.000 0.620 129 A CB -0.393 18.603 19.000 -0.007 0.000 0.819 129 A HN 0.600 nan 8.150 nan 0.000 0.442 130 Q N -1.032 118.764 119.800 -0.006 0.000 2.172 130 Q HA -0.065 4.260 4.340 -0.025 0.000 0.200 130 Q C 1.986 177.983 176.000 -0.006 0.000 0.964 130 Q CA 1.199 56.999 55.803 -0.006 0.000 0.855 130 Q CB -0.283 28.451 28.738 -0.006 0.000 0.918 130 Q HN 0.575 nan 8.270 nan 0.000 0.444 131 L N 1.162 122.381 121.223 -0.006 0.000 2.131 131 L HA -0.169 4.156 4.340 -0.025 0.000 0.210 131 L C 2.064 178.931 176.870 -0.005 0.000 1.092 131 L CA 1.807 56.644 54.840 -0.005 0.000 0.759 131 L CB -0.367 41.689 42.059 -0.005 0.000 0.903 131 L HN 0.192 nan 8.230 nan 0.000 0.435 132 E N -0.346 119.851 120.200 -0.005 0.000 2.085 132 E HA -0.237 4.098 4.350 -0.025 0.000 0.194 132 E C 2.003 178.600 176.600 -0.005 0.000 0.994 132 E CA 1.154 57.552 56.400 -0.005 0.000 0.801 132 E CB -0.204 29.493 29.700 -0.005 0.000 0.743 132 E HN 0.620 nan 8.360 nan 0.000 0.453 133 A N 0.361 123.178 122.820 -0.005 0.000 2.216 133 A HA -0.121 4.184 4.320 -0.025 0.000 0.214 133 A C 1.797 179.378 177.584 -0.005 0.000 1.160 133 A CA 0.791 52.825 52.037 -0.005 0.000 0.725 133 A CB -0.070 18.927 19.000 -0.005 0.000 0.784 133 A HN 0.209 nan 8.150 nan 0.000 0.472 134 Q N -1.630 118.167 119.800 -0.005 0.000 2.384 134 Q HA 0.094 4.420 4.340 -0.025 0.000 0.207 134 Q C 0.565 176.562 176.000 -0.005 0.000 0.904 134 Q CA 0.547 56.347 55.803 -0.005 0.000 0.933 134 Q CB 0.033 28.768 28.738 -0.005 0.000 1.077 134 Q HN 0.640 nan 8.270 nan 0.000 0.522 135 C N 1.449 120.746 119.300 -0.005 0.000 2.660 135 C HA 0.329 4.775 4.460 -0.025 0.000 0.265 135 C C 1.472 176.459 174.990 -0.004 0.000 1.573 135 C CA -0.553 58.462 59.018 -0.004 0.000 1.751 135 C CB -0.114 27.624 27.740 -0.004 0.000 3.033 135 C HN 0.303 nan 8.230 nan 0.000 0.511 136 Q N 0.529 120.327 119.800 -0.005 0.000 2.390 136 Q HA 0.134 4.459 4.340 -0.025 0.000 0.216 136 Q C 0.747 176.744 176.000 -0.005 0.000 0.916 136 Q CA 0.585 56.385 55.803 -0.004 0.000 0.911 136 Q CB 0.138 28.873 28.738 -0.005 0.000 1.035 136 Q HN 0.667 nan 8.270 nan 0.000 0.541 137 E N 2.620 122.817 120.200 -0.006 0.000 2.418 137 E HA 0.128 4.464 4.350 -0.025 0.000 0.261 137 E C -1.900 174.696 176.600 -0.006 0.000 1.070 137 E CA -0.844 55.553 56.400 -0.006 0.000 0.931 137 E CB -0.096 29.600 29.700 -0.007 0.000 0.954 137 E HN 0.115 nan 8.360 nan 0.000 0.439 138 P HA 0.225 nan 4.420 nan 0.000 0.287 138 P C -0.594 176.701 177.300 -0.007 0.000 1.296 138 P CA -0.667 62.430 63.100 -0.006 0.000 0.811 138 P CB 0.583 32.279 31.700 -0.006 0.000 1.211 139 C N 0.346 119.642 119.300 -0.007 0.000 2.676 139 C HA 0.221 4.666 4.460 -0.025 0.000 0.416 139 C C 0.854 175.838 174.990 -0.010 0.000 1.299 139 C CA 0.010 59.023 59.018 -0.008 0.000 2.048 139 C CB -1.045 26.691 27.740 -0.007 0.000 2.713 139 C HN 0.419 nan 8.230 nan 0.000 0.624 140 K N 2.199 122.591 120.400 -0.012 0.000 2.339 140 K HA 0.174 4.479 4.320 -0.025 0.000 0.286 140 K C -0.296 176.294 176.600 -0.017 0.000 1.050 140 K CA 0.318 56.596 56.287 -0.016 0.000 0.956 140 K CB 0.227 32.717 32.500 -0.016 0.000 0.990 140 K HN 0.648 nan 8.250 nan 0.000 0.475 141 D N 2.558 122.945 120.400 -0.021 0.000 2.249 141 D HA 0.061 4.686 4.640 -0.025 0.000 0.246 141 D C 0.594 176.876 176.300 -0.030 0.000 1.114 141 D CA -0.112 53.875 54.000 -0.023 0.000 0.854 141 D CB 1.416 42.203 40.800 -0.022 0.000 1.132 141 D HN 0.717 nan 8.370 nan 0.000 0.461 142 T N 0.474 115.012 114.554 -0.027 0.000 2.737 142 T HA -0.122 4.213 4.350 -0.025 0.000 0.265 142 T C 1.384 176.060 174.700 -0.041 0.000 1.038 142 T CA 0.596 62.678 62.100 -0.030 0.000 1.144 142 T CB -0.399 68.457 68.868 -0.021 0.000 0.866 142 T HN 0.235 nan 8.240 nan 0.000 0.434 143 V N 2.793 122.684 119.914 -0.037 0.000 2.450 143 V HA 0.315 4.420 4.120 -0.025 0.000 0.281 143 V C -0.727 175.322 176.094 -0.075 0.000 1.019 143 V CA -0.383 61.889 62.300 -0.046 0.000 1.062 143 V CB -0.191 31.614 31.823 -0.030 0.000 0.979 143 V HN 0.581 nan 8.190 nan 0.000 0.477 144 Q N 5.823 125.549 119.800 -0.123 0.000 2.413 144 Q HA 0.621 4.946 4.340 -0.025 0.000 0.276 144 Q C -1.075 174.761 176.000 -0.273 0.000 1.099 144 Q CA -0.827 54.870 55.803 -0.178 0.000 0.814 144 Q CB 3.077 31.693 28.738 -0.204 0.000 1.379 144 Q HN 0.781 nan 8.270 nan 0.000 0.436 145 I N 1.693 122.111 120.570 -0.253 0.000 2.359 145 I HA 0.267 4.422 4.170 -0.025 0.000 0.294 145 I C -0.255 175.646 176.117 -0.359 0.000 0.987 145 I CA -0.709 60.417 61.300 -0.290 0.000 1.225 145 I CB 0.908 38.801 38.000 -0.178 0.000 1.366 145 I HN 0.549 nan 8.210 nan 0.000 0.466 146 H N 3.263 122.078 119.070 -0.424 0.000 2.671 146 H HA 0.055 4.596 4.556 -0.025 0.000 0.372 146 H C 0.064 175.286 175.328 -0.175 0.000 1.227 146 H CA 0.165 55.968 56.048 -0.409 0.000 1.426 146 H CB 0.768 29.999 29.762 -0.885 0.000 1.480 146 H HN 0.549 nan 8.280 nan 0.000 0.611 147 D N 0.371 120.796 120.400 0.041 0.000 2.120 147 D HA 0.017 4.642 4.640 -0.025 0.000 0.202 147 D C 0.199 176.573 176.300 0.123 0.000 0.972 147 D CA 0.495 54.539 54.000 0.074 0.000 0.837 147 D CB 0.134 40.962 40.800 0.047 0.000 0.989 147 D HN 0.387 nan 8.370 nan 0.000 0.469 148 I N 1.007 121.672 120.570 0.158 0.000 2.826 148 I HA -0.041 4.114 4.170 -0.025 0.000 0.295 148 I C 0.562 176.812 176.117 0.222 0.000 1.213 148 I CA 0.609 62.013 61.300 0.174 0.000 1.436 148 I CB 0.378 38.491 38.000 0.189 0.000 1.348 148 I HN -0.043 nan 8.210 nan 0.000 0.570 149 T N 4.052 118.681 114.554 0.125 0.000 2.906 149 T HA 0.803 5.138 4.350 -0.025 0.000 0.295 149 T C -0.320 174.395 174.700 0.025 0.000 1.061 149 T CA -0.274 61.886 62.100 0.100 0.000 1.000 149 T CB 1.806 70.732 68.868 0.096 0.000 1.103 149 T HN 0.880 nan 8.240 nan 0.000 0.486 150 G N 1.287 110.080 108.800 -0.011 0.000 2.682 150 G HA2 0.399 4.344 3.960 -0.025 0.000 0.303 150 G HA3 0.399 4.344 3.960 -0.025 0.000 0.303 150 G C -0.106 174.763 174.900 -0.052 0.000 1.341 150 G CA -0.677 44.402 45.100 -0.035 0.000 0.784 150 G HN 0.678 nan 8.290 nan 0.000 0.497 151 K N -0.440 119.935 120.400 -0.041 0.000 2.365 151 K HA 0.152 4.457 4.320 -0.025 0.000 0.199 151 K C -0.048 176.531 176.600 -0.035 0.000 1.045 151 K CA 1.542 57.807 56.287 -0.036 0.000 0.962 151 K CB -0.039 32.458 32.500 -0.006 0.000 0.759 151 K HN 0.661 nan 8.250 nan 0.000 0.469 152 D N -3.734 116.646 120.400 -0.034 0.000 2.764 152 D HA 0.054 4.680 4.640 -0.025 0.000 0.293 152 D C 0.261 176.524 176.300 -0.062 0.000 1.287 152 D CA -0.779 53.213 54.000 -0.013 0.000 0.768 152 D CB 0.081 40.943 40.800 0.103 0.000 1.288 152 D HN -0.220 nan 8.370 nan 0.000 0.426 153 c N -0.774 117.786 118.600 -0.067 0.000 2.403 153 c HA -0.120 4.435 4.570 -0.025 0.000 0.277 153 c C 2.393 176.371 174.090 -0.187 0.000 1.248 153 c CA 1.500 57.727 56.329 -0.171 0.000 1.762 153 c CB -1.075 41.357 42.510 -0.131 0.000 2.014 153 c HN 0.687 nan 8.230 nan 0.000 0.486 154 Q N 1.261 120.979 119.800 -0.136 0.000 2.084 154 Q HA -0.145 4.180 4.340 -0.025 0.000 0.202 154 Q C 1.820 177.736 176.000 -0.139 0.000 0.978 154 Q CA 1.842 57.543 55.803 -0.170 0.000 0.844 154 Q CB -0.612 28.010 28.738 -0.192 0.000 0.898 154 Q HN 0.599 nan 8.270 nan 0.000 0.426 155 D N -0.366 119.973 120.400 -0.100 0.000 2.092 155 D HA -0.158 4.467 4.640 -0.025 0.000 0.193 155 D C 1.865 178.107 176.300 -0.097 0.000 0.994 155 D CA 1.350 55.301 54.000 -0.081 0.000 0.828 155 D CB -0.164 40.604 40.800 -0.054 0.000 0.963 155 D HN 0.389 nan 8.370 nan 0.000 0.450 156 I N 0.805 121.296 120.570 -0.131 0.000 2.163 156 I HA -0.285 3.870 4.170 -0.025 0.000 0.243 156 I C 2.508 178.523 176.117 -0.171 0.000 1.085 156 I CA 1.195 62.400 61.300 -0.158 0.000 1.347 156 I CB -0.311 37.516 38.000 -0.288 0.000 1.044 156 I HN -0.020 nan 8.210 nan 0.000 0.408 157 A N 0.612 123.308 122.820 -0.207 0.000 2.076 157 A HA -0.183 4.122 4.320 -0.025 0.000 0.220 157 A C 1.788 179.300 177.584 -0.119 0.000 1.160 157 A CA 1.710 53.642 52.037 -0.175 0.000 0.653 157 A CB -0.528 18.361 19.000 -0.184 0.000 0.801 157 A HN 0.449 nan 8.150 nan 0.000 0.455 158 N N -0.619 118.016 118.700 -0.108 0.000 2.336 158 N HA 0.053 4.779 4.740 -0.025 0.000 0.189 158 N C 0.824 176.298 175.510 -0.060 0.000 1.113 158 N CA 0.481 53.482 53.050 -0.082 0.000 0.858 158 N CB 0.209 38.647 38.487 -0.082 0.000 0.970 158 N HN 0.530 nan 8.380 nan 0.000 0.471 159 K N -0.516 119.850 120.400 -0.056 0.000 2.358 159 K HA 0.234 4.539 4.320 -0.025 0.000 0.197 159 K C 0.676 177.263 176.600 -0.022 0.000 1.025 159 K CA 0.233 56.501 56.287 -0.033 0.000 1.104 159 K CB 0.916 33.403 32.500 -0.022 0.000 0.855 159 K HN 0.161 nan 8.250 nan 0.000 0.531 160 G N 1.072 109.852 108.800 -0.033 0.000 2.316 160 G HA2 -0.224 3.721 3.960 -0.025 0.000 0.203 160 G HA3 -0.224 3.721 3.960 -0.025 0.000 0.203 160 G C 0.269 175.157 174.900 -0.020 0.000 0.999 160 G CA -0.275 44.813 45.100 -0.021 0.000 0.649 160 G HN 0.381 nan 8.290 nan 0.000 0.489 161 A N 0.199 123.003 122.820 -0.028 0.000 2.603 161 A HA 0.482 4.788 4.320 -0.025 0.000 0.235 161 A C 1.160 178.713 177.584 -0.052 0.000 1.035 161 A CA 2.094 54.114 52.037 -0.028 0.000 0.755 161 A CB 0.408 19.324 19.000 -0.140 0.000 0.954 161 A HN 0.770 nan 8.150 nan 0.000 0.511 162 K N -0.203 120.180 120.400 -0.028 0.000 2.511 162 K HA 0.095 4.400 4.320 -0.025 0.000 0.206 162 K C 0.511 177.093 176.600 -0.031 0.000 1.333 162 K CA 1.088 57.356 56.287 -0.032 0.000 0.957 162 K CB 0.362 32.855 32.500 -0.011 0.000 1.172 162 K HN 0.896 nan 8.250 nan 0.000 0.547 163 Q N 0.146 119.928 119.800 -0.030 0.000 2.306 163 Q HA 0.552 4.877 4.340 -0.025 0.000 0.265 163 Q C -0.851 175.121 176.000 -0.047 0.000 1.022 163 Q CA -0.834 54.955 55.803 -0.024 0.000 0.853 163 Q CB 1.873 30.619 28.738 0.012 0.000 1.327 163 Q HN -0.139 nan 8.270 nan 0.000 0.449 164 S N 0.713 116.392 115.700 -0.034 0.000 2.549 164 S HA 0.597 5.052 4.470 -0.025 0.000 0.286 164 S C 0.082 174.643 174.600 -0.066 0.000 1.314 164 S CA 0.400 58.540 58.200 -0.101 0.000 1.062 164 S CB 0.607 63.789 63.200 -0.030 0.000 0.865 164 S HN 0.837 nan 8.310 nan 0.000 0.498 165 G N 1.228 109.942 108.800 -0.143 0.000 2.342 165 G HA2 0.364 4.309 3.960 -0.025 0.000 0.297 165 G HA3 0.364 4.309 3.960 -0.025 0.000 0.297 165 G C -1.763 173.159 174.900 0.038 0.000 1.313 165 G CA -1.103 44.008 45.100 0.017 0.000 0.830 165 G HN 0.591 nan 8.290 nan 0.000 0.506 166 L N 0.717 121.971 121.223 0.052 0.000 2.319 166 L HA 0.558 4.883 4.340 -0.025 0.000 0.280 166 L C -0.745 176.049 176.870 -0.128 0.000 1.099 166 L CA -0.367 54.467 54.840 -0.011 0.000 0.828 166 L CB 0.403 42.405 42.059 -0.095 0.000 1.150 166 L HN 0.479 nan 8.230 nan 0.000 0.442 167 Y N 1.903 122.093 120.300 -0.184 0.000 2.605 167 Y HA 0.515 5.050 4.550 -0.024 0.000 0.343 167 Y C -0.456 175.266 175.900 -0.296 0.000 1.036 167 Y CA -0.907 57.094 58.100 -0.165 0.000 1.065 167 Y CB 1.653 40.048 38.460 -0.108 0.000 1.288 167 Y HN 0.200 nan 8.280 nan 0.000 0.481 168 F N 2.749 122.761 119.950 0.103 0.000 2.420 168 F HA 0.627 5.139 4.527 -0.025 0.000 0.342 168 F C 0.095 175.833 175.800 -0.105 0.000 1.113 168 F CA -1.030 56.953 58.000 -0.029 0.000 1.059 168 F CB 1.076 40.055 39.000 -0.034 0.000 1.128 168 F HN 0.280 nan 8.300 nan 0.000 0.475 169 I N 0.301 120.807 120.570 -0.108 0.000 3.002 169 I HA 0.678 4.833 4.170 -0.025 0.000 0.310 169 I C -1.284 174.565 176.117 -0.447 0.000 1.087 169 I CA -1.044 60.105 61.300 -0.251 0.000 1.017 169 I CB 2.543 40.367 38.000 -0.294 0.000 1.226 169 I HN 0.529 nan 8.210 nan 0.000 0.443 170 K N 4.160 124.388 120.400 -0.286 0.000 2.790 170 K HA 0.506 4.811 4.320 -0.025 0.000 0.253 170 K C -2.862 173.679 176.600 -0.097 0.000 1.082 170 K CA -1.310 54.848 56.287 -0.215 0.000 1.067 170 K CB 1.589 34.024 32.500 -0.109 0.000 1.284 170 K HN 0.391 nan 8.250 nan 0.000 0.529 171 P HA -0.077 nan 4.420 nan 0.000 0.270 171 P C 0.814 178.117 177.300 0.006 0.000 1.227 171 P CA -0.425 62.674 63.100 -0.001 0.000 0.788 171 P CB 0.612 32.336 31.700 0.039 0.000 0.926 172 L N 2.368 123.593 121.223 0.003 0.000 1.978 172 L HA -0.222 4.103 4.340 -0.025 0.000 0.218 172 L C 1.610 178.486 176.870 0.010 0.000 1.075 172 L CA 2.107 56.950 54.840 0.005 0.000 0.767 172 L CB -0.791 41.271 42.059 0.005 0.000 0.890 172 L HN 0.303 nan 8.230 nan 0.000 0.434 173 K N -0.227 120.178 120.400 0.008 0.000 2.505 173 K HA 0.225 4.531 4.320 -0.025 0.000 0.192 173 K C 0.432 177.055 176.600 0.039 0.000 1.025 173 K CA 0.221 56.518 56.287 0.017 0.000 1.086 173 K CB -0.172 32.331 32.500 0.004 0.000 0.840 173 K HN 0.378 nan 8.250 nan 0.000 0.514 174 A N 1.547 124.401 122.820 0.056 0.000 2.450 174 A HA 0.083 4.388 4.320 -0.025 0.000 0.255 174 A C 0.720 178.354 177.584 0.084 0.000 1.096 174 A CA -0.464 51.635 52.037 0.104 0.000 0.778 174 A CB 0.241 19.344 19.000 0.171 0.000 1.031 174 A HN 0.176 nan 8.150 nan 0.000 0.494 175 N N 0.720 119.472 118.700 0.087 0.000 2.142 175 N HA -0.091 4.634 4.740 -0.025 0.000 0.186 175 N C 0.682 176.231 175.510 0.064 0.000 1.023 175 N CA 1.287 54.376 53.050 0.064 0.000 0.852 175 N CB 0.033 38.556 38.487 0.058 0.000 0.998 175 N HN 0.846 nan 8.380 nan 0.000 0.424 176 Q N -0.491 119.371 119.800 0.102 0.000 2.484 176 Q HA 0.213 4.538 4.340 -0.025 0.000 0.285 176 Q C -0.992 175.100 176.000 0.154 0.000 1.097 176 Q CA -0.797 55.062 55.803 0.094 0.000 0.802 176 Q CB 2.117 30.906 28.738 0.085 0.000 1.444 176 Q HN 0.140 nan 8.270 nan 0.000 0.429 177 Q N 0.631 120.474 119.800 0.071 0.000 2.318 177 Q HA 0.572 4.897 4.340 -0.025 0.000 0.222 177 Q C -0.982 175.146 176.000 0.214 0.000 1.003 177 Q CA -0.471 55.338 55.803 0.010 0.000 0.936 177 Q CB 0.765 29.456 28.738 -0.077 0.000 1.204 177 Q HN 0.464 nan 8.270 nan 0.000 0.524 178 F N -2.207 117.875 119.950 0.220 0.000 2.641 178 F HA 0.476 4.988 4.527 -0.025 0.000 0.308 178 F C -1.645 174.289 175.800 0.224 0.000 1.105 178 F CA -1.647 56.498 58.000 0.241 0.000 0.964 178 F CB 0.767 39.819 39.000 0.086 0.000 1.294 178 F HN 0.471 nan 8.300 nan 0.000 0.442 179 L N 4.017 125.390 121.223 0.249 0.000 2.410 179 L HA 0.662 4.987 4.340 -0.025 0.000 0.273 179 L C -0.189 176.676 176.870 -0.008 0.000 1.152 179 L CA -0.021 54.699 54.840 -0.200 0.000 0.855 179 L CB 0.913 42.757 42.059 -0.359 0.000 1.129 179 L HN 0.776 nan 8.230 nan 0.000 0.463 180 V N 2.612 122.497 119.914 -0.048 0.000 3.156 180 V HA 0.558 4.663 4.120 -0.025 0.000 0.310 180 V C -1.394 174.729 176.094 0.048 0.000 1.234 180 V CA -1.050 61.276 62.300 0.043 0.000 1.065 180 V CB 1.566 33.462 31.823 0.122 0.000 1.088 180 V HN 0.645 nan 8.190 nan 0.000 0.451 181 Y N 0.254 120.545 120.300 -0.015 0.000 2.352 181 Y HA 0.763 5.298 4.550 -0.025 0.000 0.339 181 Y C -0.363 175.587 175.900 0.084 0.000 0.992 181 Y CA -0.668 57.452 58.100 0.034 0.000 1.100 181 Y CB 1.415 39.890 38.460 0.024 0.000 1.192 181 Y HN 0.961 nan 8.280 nan 0.000 0.458 182 c N 5.575 123.846 118.600 -0.547 0.000 2.417 182 c HA 0.384 4.939 4.570 -0.025 0.000 0.324 182 c C -0.384 173.431 174.090 -0.458 0.000 1.240 182 c CA -0.869 55.231 56.329 -0.382 0.000 1.632 182 c CB 0.870 43.075 42.510 -0.509 0.000 2.241 182 c HN 0.856 nan 8.230 nan 0.000 0.499 183 E N 2.867 123.027 120.200 -0.067 0.000 2.092 183 E HA 0.542 4.877 4.350 -0.025 0.000 0.271 183 E C -1.232 175.425 176.600 0.095 0.000 0.919 183 E CA -0.193 56.247 56.400 0.067 0.000 0.760 183 E CB 0.578 30.402 29.700 0.207 0.000 1.106 183 E HN 0.652 nan 8.360 nan 0.000 0.408 184 I N 5.457 126.030 120.570 0.005 0.000 2.390 184 I HA 0.152 4.307 4.170 -0.025 0.000 0.283 184 I C -0.082 176.051 176.117 0.027 0.000 1.016 184 I CA -0.915 60.383 61.300 -0.004 0.000 1.151 184 I CB 1.009 38.951 38.000 -0.097 0.000 1.293 184 I HN 0.594 nan 8.210 nan 0.000 0.458 185 D N 4.494 124.937 120.400 0.071 0.000 2.376 185 D HA 0.116 4.741 4.640 -0.025 0.000 0.268 185 D C 1.400 177.711 176.300 0.018 0.000 1.252 185 D CA -0.476 53.556 54.000 0.052 0.000 1.041 185 D CB 0.471 41.321 40.800 0.084 0.000 1.109 185 D HN 0.466 nan 8.370 nan 0.000 0.552 186 G N -1.947 106.861 108.800 0.013 0.000 3.026 186 G HA2 0.065 4.010 3.960 -0.025 0.000 0.208 186 G HA3 0.065 4.010 3.960 -0.025 0.000 0.208 186 G C 0.422 175.317 174.900 -0.007 0.000 1.169 186 G CA -0.217 44.883 45.100 0.000 0.000 0.788 186 G HN 0.311 nan 8.290 nan 0.000 0.533 187 S N -0.291 115.405 115.700 -0.006 0.000 2.664 187 S HA 0.414 4.869 4.470 -0.025 0.000 0.245 187 S C 1.515 176.091 174.600 -0.041 0.000 1.019 187 S CA 0.226 58.414 58.200 -0.020 0.000 0.996 187 S CB 0.561 63.753 63.200 -0.014 0.000 0.878 187 S HN 0.967 nan 8.310 nan 0.000 0.493 188 G N 2.297 111.070 108.800 -0.046 0.000 2.143 188 G HA2 -0.258 3.687 3.960 -0.025 0.000 0.249 188 G HA3 -0.258 3.687 3.960 -0.025 0.000 0.249 188 G C -0.284 174.553 174.900 -0.106 0.000 0.981 188 G CA -0.334 44.722 45.100 -0.073 0.000 0.665 188 G HN 0.569 nan 8.290 nan 0.000 0.528 189 N N 0.537 119.183 118.700 -0.090 0.000 2.444 189 N HA 0.518 5.243 4.740 -0.025 0.000 0.271 189 N C 0.324 175.743 175.510 -0.152 0.000 1.069 189 N CA 0.364 53.317 53.050 -0.162 0.000 0.965 189 N CB 1.189 39.629 38.487 -0.079 0.000 1.092 189 N HN 0.383 nan 8.380 nan 0.000 0.476 190 G N 2.085 110.716 108.800 -0.281 0.000 2.660 190 G HA2 0.342 4.287 3.960 -0.025 0.000 0.305 190 G HA3 0.342 4.287 3.960 -0.025 0.000 0.305 190 G C -1.318 173.441 174.900 -0.236 0.000 1.329 190 G CA -0.547 44.433 45.100 -0.201 0.000 1.000 190 G HN 0.481 nan 8.290 nan 0.000 0.514 191 W N 1.445 122.704 121.300 -0.067 0.000 2.376 191 W HA 0.496 5.141 4.660 -0.025 0.000 0.322 191 W C 0.307 176.837 176.519 0.019 0.000 1.160 191 W CA -0.464 56.877 57.345 -0.007 0.000 1.218 191 W CB 1.773 31.231 29.460 -0.004 0.000 1.205 191 W HN 0.293 nan 8.180 nan 0.000 0.559 192 T N 2.944 117.685 114.554 0.311 0.000 2.853 192 T HA 0.332 4.668 4.350 -0.025 0.000 0.317 192 T C -0.133 174.755 174.700 0.313 0.000 1.059 192 T CA -0.630 61.625 62.100 0.259 0.000 0.954 192 T CB 0.063 69.067 68.868 0.227 0.000 0.994 192 T HN 0.089 nan 8.240 nan 0.000 0.479 193 V N 4.816 124.924 119.914 0.324 0.000 2.637 193 V HA 0.240 4.345 4.120 -0.025 0.000 0.296 193 V C 0.706 176.988 176.094 0.313 0.000 1.046 193 V CA -0.052 62.392 62.300 0.240 0.000 1.066 193 V CB 0.035 32.052 31.823 0.323 0.000 0.968 193 V HN 0.958 nan 8.190 nan 0.000 0.483 194 F N 0.701 120.684 119.950 0.055 0.000 2.798 194 F HA 0.510 5.022 4.527 -0.025 0.000 0.328 194 F C 0.164 175.718 175.800 -0.410 0.000 1.098 194 F CA -0.306 57.637 58.000 -0.094 0.000 1.172 194 F CB 0.279 39.141 39.000 -0.230 0.000 1.072 194 F HN 0.438 nan 8.300 nan 0.000 0.555 195 Q N 2.013 121.509 119.800 -0.505 0.000 2.309 195 Q HA 0.493 4.818 4.340 -0.025 0.000 0.273 195 Q C -2.009 173.640 176.000 -0.585 0.000 1.040 195 Q CA -0.406 55.173 55.803 -0.373 0.000 0.834 195 Q CB 2.838 31.646 28.738 0.116 0.000 1.345 195 Q HN 0.294 nan 8.270 nan 0.000 0.414 196 K N 2.333 122.384 120.400 -0.581 0.000 2.565 196 K HA 0.520 4.825 4.320 -0.025 0.000 0.251 196 K C -1.648 174.850 176.600 -0.172 0.000 0.956 196 K CA -0.393 55.633 56.287 -0.435 0.000 0.809 196 K CB 1.140 33.286 32.500 -0.589 0.000 1.267 196 K HN 0.459 nan 8.250 nan 0.000 0.438 197 R N 3.613 124.023 120.500 -0.149 0.000 2.750 197 R HA 0.600 4.925 4.340 -0.025 0.000 0.281 197 R C -0.303 175.952 176.300 -0.074 0.000 0.972 197 R CA -0.849 55.189 56.100 -0.104 0.000 0.912 197 R CB 1.178 31.400 30.300 -0.129 0.000 1.187 197 R HN 0.656 nan 8.270 nan 0.000 0.464 198 L N -1.885 119.295 121.223 -0.071 0.000 4.914 198 L HA 0.333 4.658 4.340 -0.025 0.000 0.494 198 L C -0.078 176.711 176.870 -0.135 0.000 0.929 198 L CA 0.251 55.043 54.840 -0.081 0.000 1.912 198 L CB 0.003 42.004 42.059 -0.096 0.000 1.710 198 L HN 0.602 nan 8.230 nan 0.000 0.601 199 D N -1.363 118.782 120.400 -0.425 0.000 2.301 199 D HA 0.268 4.893 4.640 -0.025 0.000 0.532 199 D C 1.317 176.983 176.300 -1.058 0.000 0.978 199 D CA 0.748 54.441 54.000 -0.512 0.000 1.078 199 D CB -0.280 40.403 40.800 -0.195 0.000 1.478 199 D HN 0.666 nan 8.370 nan 0.000 0.425 200 G N 0.590 108.550 108.800 -1.399 0.000 2.143 200 G HA2 -0.336 3.610 3.960 -0.025 0.000 0.249 200 G HA3 -0.336 3.610 3.960 -0.025 0.000 0.249 200 G C 1.248 175.990 174.900 -0.265 0.000 0.981 200 G CA 1.248 45.806 45.100 -0.904 0.000 0.665 200 G HN 0.974 nan 8.290 nan 0.000 0.528 201 S N -1.459 114.132 115.700 -0.182 0.000 2.356 201 S HA 0.171 4.627 4.470 -0.025 0.000 0.223 201 S C 1.182 175.810 174.600 0.046 0.000 1.032 201 S CA 1.295 59.470 58.200 -0.042 0.000 1.005 201 S CB 0.052 63.239 63.200 -0.022 0.000 0.867 201 S HN 0.984 nan 8.310 nan 0.000 0.449 202 V N 3.311 123.308 119.914 0.139 0.000 2.465 202 V HA 0.344 4.450 4.120 -0.025 0.000 0.279 202 V C -0.092 176.151 176.094 0.249 0.000 1.045 202 V CA -0.779 61.638 62.300 0.195 0.000 0.938 202 V CB 1.298 33.281 31.823 0.267 0.000 0.986 202 V HN 0.368 nan 8.190 nan 0.000 0.467 203 D N 2.946 123.392 120.400 0.078 0.000 2.312 203 D HA 0.178 4.803 4.640 -0.025 0.000 0.252 203 D C 0.110 176.378 176.300 -0.053 0.000 1.150 203 D CA -0.091 53.949 54.000 0.065 0.000 0.870 203 D CB 0.985 41.763 40.800 -0.037 0.000 1.153 203 D HN 0.358 nan 8.370 nan 0.000 0.457 204 F N 2.006 121.931 119.950 -0.042 0.000 2.693 204 F HA 0.153 4.665 4.527 -0.025 0.000 0.303 204 F C 1.636 177.446 175.800 0.017 0.000 1.097 204 F CA -0.143 57.849 58.000 -0.013 0.000 1.330 204 F CB 0.008 39.124 39.000 0.194 0.000 1.067 204 F HN 0.261 nan 8.300 nan 0.000 0.565 205 K N 2.128 122.576 120.400 0.081 0.000 2.278 205 K HA 0.071 4.377 4.320 -0.025 0.000 0.237 205 K C -0.208 176.432 176.600 0.067 0.000 1.229 205 K CA 0.047 56.401 56.287 0.111 0.000 1.155 205 K CB -0.269 32.251 32.500 0.033 0.000 1.590 205 K HN -0.129 nan 8.250 nan 0.000 0.290 206 K N 1.624 122.115 120.400 0.152 0.000 2.238 206 K HA 0.184 4.489 4.320 -0.025 0.000 0.239 206 K C 0.011 176.884 176.600 0.455 0.000 0.987 206 K CA -0.879 55.448 56.287 0.065 0.000 0.857 206 K CB 1.204 33.334 32.500 -0.616 0.000 1.154 206 K HN 0.557 nan 8.250 nan 0.000 0.439 207 N N -0.765 118.153 118.700 0.364 0.000 2.366 207 N HA 0.020 4.745 4.740 -0.025 0.000 0.277 207 N C 1.091 176.764 175.510 0.271 0.000 1.275 207 N CA -0.478 52.728 53.050 0.260 0.000 0.964 207 N CB 0.261 38.860 38.487 0.187 0.000 1.167 207 N HN 0.695 nan 8.380 nan 0.000 0.568 208 W N 0.338 121.619 121.300 -0.032 0.000 2.311 208 W HA -0.198 4.448 4.660 -0.025 0.000 0.326 208 W C 1.502 178.098 176.519 0.129 0.000 1.239 208 W CA 1.402 58.784 57.345 0.062 0.000 1.258 208 W CB -0.384 29.059 29.460 -0.029 0.000 1.165 208 W HN 0.481 nan 8.180 nan 0.000 0.466 209 I N 0.982 121.656 120.570 0.174 0.000 2.194 209 I HA -0.418 3.738 4.170 -0.025 0.000 0.246 209 I C 2.643 178.766 176.117 0.010 0.000 1.093 209 I CA 1.826 63.162 61.300 0.060 0.000 1.355 209 I CB -0.883 37.187 38.000 0.116 0.000 1.046 209 I HN 0.182 nan 8.210 nan 0.000 0.413 210 Q N -0.258 119.580 119.800 0.063 0.000 2.096 210 Q HA -0.235 4.090 4.340 -0.025 0.000 0.204 210 Q C 2.160 178.228 176.000 0.114 0.000 0.982 210 Q CA 1.809 57.651 55.803 0.066 0.000 0.850 210 Q CB -0.252 28.477 28.738 -0.015 0.000 0.901 210 Q HN 0.520 nan 8.270 nan 0.000 0.422 211 Y N 0.766 121.089 120.300 0.038 0.000 2.509 211 Y HA -0.125 4.410 4.550 -0.025 0.000 0.293 211 Y C 2.299 178.033 175.900 -0.277 0.000 1.133 211 Y CA 1.026 59.091 58.100 -0.058 0.000 1.283 211 Y CB 0.152 38.486 38.460 -0.211 0.000 1.001 211 Y HN 0.013 nan 8.280 nan 0.000 0.555 212 K N 0.061 120.301 120.400 -0.267 0.000 2.098 212 K HA -0.101 4.204 4.320 -0.025 0.000 0.203 212 K C 1.405 177.855 176.600 -0.251 0.000 1.051 212 K CA 1.321 57.364 56.287 -0.407 0.000 0.957 212 K CB 0.177 32.469 32.500 -0.347 0.000 0.738 212 K HN 0.095 nan 8.250 nan 0.000 0.447 213 E N 0.181 120.304 120.200 -0.128 0.000 2.385 213 E HA 0.112 4.447 4.350 -0.025 0.000 0.194 213 E C 0.606 177.136 176.600 -0.116 0.000 1.013 213 E CA 0.747 57.079 56.400 -0.113 0.000 0.866 213 E CB 0.660 30.329 29.700 -0.051 0.000 0.832 213 E HN 0.511 nan 8.360 nan 0.000 0.500 214 G N 1.333 110.104 108.800 -0.048 0.000 2.663 214 G HA2 -0.001 3.944 3.960 -0.025 0.000 0.686 214 G HA3 -0.001 3.944 3.960 -0.025 0.000 0.686 214 G C -0.619 174.268 174.900 -0.021 0.000 1.246 214 G CA -0.468 44.573 45.100 -0.099 0.000 0.795 214 G HN 0.159 nan 8.290 nan 0.000 0.627 215 F N -1.212 118.694 119.950 -0.073 0.000 2.741 215 F HA 0.938 5.450 4.527 -0.025 0.000 0.313 215 F C 0.738 176.475 175.800 -0.105 0.000 1.153 215 F CA -0.055 57.853 58.000 -0.154 0.000 0.931 215 F CB 1.085 39.935 39.000 -0.251 0.000 1.335 215 F HN 2.497 nan 8.300 nan 0.000 0.460 216 G N 0.913 109.759 108.800 0.076 0.000 2.416 216 G HA2 0.263 4.208 3.960 -0.025 0.000 0.203 216 G HA3 0.263 4.208 3.960 -0.025 0.000 0.203 216 G C -2.116 172.670 174.900 -0.190 0.000 1.227 216 G CA -0.472 44.682 45.100 0.090 0.000 1.041 216 G HN 1.334 nan 8.290 nan 0.000 0.546 217 H N -1.155 117.960 119.070 0.075 0.000 2.865 217 H HA 0.642 5.184 4.556 -0.025 0.000 0.362 217 H C -0.164 175.077 175.328 -0.145 0.000 1.114 217 H CA -0.662 55.368 56.048 -0.030 0.000 1.208 217 H CB 1.553 31.314 29.762 -0.001 0.000 1.727 217 H HN 0.535 nan 8.280 nan 0.000 0.534 218 L N 2.547 123.685 121.223 -0.141 0.000 2.276 218 L HA 0.465 4.790 4.340 -0.025 0.000 0.286 218 L C -0.048 176.784 176.870 -0.064 0.000 1.061 218 L CA -0.508 54.171 54.840 -0.268 0.000 0.807 218 L CB 0.933 42.809 42.059 -0.304 0.000 1.177 218 L HN 0.653 nan 8.230 nan 0.000 0.429 219 S N 1.686 117.368 115.700 -0.030 0.000 2.503 219 S HA 0.500 4.955 4.470 -0.025 0.000 0.301 219 S C -2.263 172.412 174.600 0.125 0.000 1.087 219 S CA -1.552 56.665 58.200 0.028 0.000 1.042 219 S CB 2.016 65.223 63.200 0.011 0.000 1.043 219 S HN 0.328 nan 8.310 nan 0.000 0.489 220 P HA 0.019 nan 4.420 nan 0.000 0.236 220 P C 0.770 178.223 177.300 0.255 0.000 1.172 220 P CA 0.899 64.108 63.100 0.181 0.000 0.759 220 P CB -0.191 31.551 31.700 0.071 0.000 0.843 221 T N -6.172 108.499 114.554 0.195 0.000 3.288 221 T HA 0.417 4.752 4.350 -0.025 0.000 0.293 221 T C 1.088 175.836 174.700 0.080 0.000 1.008 221 T CA -0.036 62.161 62.100 0.161 0.000 0.929 221 T CB -0.581 68.333 68.868 0.077 0.000 1.152 221 T HN 0.147 nan 8.240 nan 0.000 0.517 222 G N 2.473 111.236 108.800 -0.062 0.000 2.386 222 G HA2 -0.247 3.698 3.960 -0.025 0.000 0.295 222 G HA3 -0.247 3.698 3.960 -0.025 0.000 0.295 222 G C 0.524 175.329 174.900 -0.158 0.000 0.979 222 G CA 0.685 45.539 45.100 -0.410 0.000 1.193 222 G HN 1.155 nan 8.290 nan 0.000 0.508 223 T N -3.054 111.454 114.554 -0.078 0.000 3.231 223 T HA 0.518 4.853 4.350 -0.025 0.000 0.292 223 T C 0.625 175.317 174.700 -0.014 0.000 1.001 223 T CA 0.763 62.838 62.100 -0.042 0.000 0.920 223 T CB 0.667 69.521 68.868 -0.023 0.000 1.140 223 T HN 1.212 nan 8.240 nan 0.000 0.525 224 T N -0.847 113.722 114.554 0.025 0.000 2.907 224 T HA 0.635 4.971 4.350 -0.025 0.000 0.292 224 T C -0.804 174.016 174.700 0.201 0.000 1.043 224 T CA -0.900 61.257 62.100 0.095 0.000 1.003 224 T CB 2.340 71.277 68.868 0.116 0.000 1.084 224 T HN 0.225 nan 8.240 nan 0.000 0.483 225 E N 1.058 121.381 120.200 0.205 0.000 2.313 225 E HA 0.634 4.969 4.350 -0.025 0.000 0.272 225 E C -0.803 176.035 176.600 0.396 0.000 1.038 225 E CA -0.657 55.888 56.400 0.242 0.000 0.863 225 E CB 0.987 30.847 29.700 0.266 0.000 1.060 225 E HN 0.687 nan 8.360 nan 0.000 0.402 226 F N -1.020 119.056 119.950 0.210 0.000 2.878 226 F HA 0.397 4.909 4.527 -0.025 0.000 0.322 226 F C -2.216 173.573 175.800 -0.019 0.000 1.154 226 F CA -1.268 56.727 58.000 -0.009 0.000 0.896 226 F CB 1.062 40.018 39.000 -0.073 0.000 1.313 226 F HN 0.533 nan 8.300 nan 0.000 0.451 227 W N 5.361 126.351 121.300 -0.516 0.000 2.463 227 W HA 0.384 5.029 4.660 -0.025 0.000 0.316 227 W C -0.142 176.234 176.519 -0.238 0.000 1.004 227 W CA -0.936 56.090 57.345 -0.531 0.000 1.309 227 W CB 1.966 30.671 29.460 -1.259 0.000 1.288 227 W HN 0.915 nan 8.180 nan 0.000 0.423 228 L N 5.433 126.471 121.223 -0.309 0.000 2.043 228 L HA 0.078 4.404 4.340 -0.025 0.000 0.212 228 L C 0.837 177.430 176.870 -0.461 0.000 1.075 228 L CA 2.960 57.660 54.840 -0.232 0.000 0.752 228 L CB -0.712 41.301 42.059 -0.076 0.000 0.891 228 L HN 0.663 nan 8.230 nan 0.000 0.432 229 G N -1.628 106.694 108.800 -0.797 0.000 3.088 229 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.620 229 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.620 229 G C 0.098 174.649 174.900 -0.581 0.000 1.375 229 G CA -0.036 44.762 45.100 -0.504 0.000 1.016 229 G HN 0.326 nan 8.290 nan 0.000 0.590 230 N N 0.230 118.592 118.700 -0.564 0.000 2.060 230 N HA -0.248 4.477 4.740 -0.025 0.000 0.195 230 N C 2.015 176.997 175.510 -0.879 0.000 1.028 230 N CA 1.792 54.287 53.050 -0.926 0.000 0.861 230 N CB 0.000 37.468 38.487 -1.699 0.000 1.029 230 N HN 0.660 nan 8.380 nan 0.000 0.428 231 E N 1.540 121.303 120.200 -0.728 0.000 2.049 231 E HA -0.190 4.145 4.350 -0.025 0.000 0.198 231 E C 1.568 178.052 176.600 -0.195 0.000 1.007 231 E CA 1.620 57.873 56.400 -0.245 0.000 0.809 231 E CB 0.041 29.662 29.700 -0.132 0.000 0.749 231 E HN 0.259 nan 8.360 nan 0.000 0.450 232 K N -0.049 120.111 120.400 -0.399 0.000 2.026 232 K HA -0.104 4.201 4.320 -0.025 0.000 0.208 232 K C 2.339 178.795 176.600 -0.240 0.000 1.048 232 K CA 1.729 57.730 56.287 -0.476 0.000 0.929 232 K CB -0.381 31.591 32.500 -0.879 0.000 0.713 232 K HN 0.202 nan 8.250 nan 0.000 0.439 233 I N 0.725 121.103 120.570 -0.320 0.000 2.248 233 I HA -0.338 3.817 4.170 -0.025 0.000 0.248 233 I C 2.625 178.653 176.117 -0.148 0.000 1.107 233 I CA 1.573 62.696 61.300 -0.295 0.000 1.373 233 I CB -0.470 37.204 38.000 -0.543 0.000 1.055 233 I HN 0.300 nan 8.210 nan 0.000 0.418 234 H N 1.416 120.376 119.070 -0.184 0.000 2.293 234 H HA -0.128 4.413 4.556 -0.025 0.000 0.300 234 H C 2.106 177.397 175.328 -0.062 0.000 1.082 234 H CA 1.790 57.795 56.048 -0.072 0.000 1.308 234 H CB -0.370 29.435 29.762 0.071 0.000 1.375 234 H HN 0.178 nan 8.280 nan 0.000 0.495 235 L N -0.135 120.926 121.223 -0.271 0.000 2.012 235 L HA -0.172 4.153 4.340 -0.025 0.000 0.210 235 L C 2.666 179.426 176.870 -0.184 0.000 1.073 235 L CA 1.639 56.321 54.840 -0.263 0.000 0.748 235 L CB -0.446 41.596 42.059 -0.028 0.000 0.891 235 L HN 0.342 nan 8.230 nan 0.000 0.431 236 I N -0.444 120.054 120.570 -0.120 0.000 2.361 236 I HA -0.244 3.912 4.170 -0.025 0.000 0.251 236 I C 2.340 178.164 176.117 -0.489 0.000 1.133 236 I CA 1.598 62.786 61.300 -0.186 0.000 1.413 236 I CB -0.314 37.625 38.000 -0.102 0.000 1.073 236 I HN 0.345 nan 8.210 nan 0.000 0.424 237 S N -1.203 114.246 115.700 -0.418 0.000 2.556 237 S HA 0.033 4.488 4.470 -0.025 0.000 0.216 237 S C 1.226 175.704 174.600 -0.203 0.000 0.970 237 S CA 0.335 58.274 58.200 -0.435 0.000 0.912 237 S CB -0.388 62.679 63.200 -0.221 0.000 0.790 237 S HN 0.499 nan 8.310 nan 0.000 0.504 238 T N -1.231 113.200 114.554 -0.206 0.000 3.339 238 T HA 0.344 4.679 4.350 -0.025 0.000 0.292 238 T C -0.161 174.487 174.700 -0.086 0.000 1.012 238 T CA -0.593 61.427 62.100 -0.132 0.000 0.937 238 T CB -0.218 68.527 68.868 -0.205 0.000 1.164 238 T HN 0.305 nan 8.240 nan 0.000 0.509 239 Q N 1.925 121.699 119.800 -0.042 0.000 2.332 239 Q HA 0.385 4.710 4.340 -0.025 0.000 0.263 239 Q C -0.072 175.947 176.000 0.033 0.000 0.979 239 Q CA -0.326 55.477 55.803 0.000 0.000 0.885 239 Q CB 0.653 29.414 28.738 0.038 0.000 1.218 239 Q HN 0.348 nan 8.270 nan 0.000 0.405 240 S N 2.314 118.027 115.700 0.021 0.000 3.298 240 S HA -0.039 4.416 4.470 -0.025 0.000 0.389 240 S C 0.363 174.988 174.600 0.042 0.000 1.186 240 S CA 0.455 58.672 58.200 0.028 0.000 1.034 240 S CB -0.289 62.924 63.200 0.021 0.000 0.735 240 S HN 0.851 nan 8.310 nan 0.000 0.510 241 A N 3.998 126.845 122.820 0.045 0.000 2.046 241 A HA -0.184 4.121 4.320 -0.025 0.000 0.265 241 A C 0.170 177.794 177.584 0.066 0.000 1.343 241 A CA 0.677 52.745 52.037 0.052 0.000 0.749 241 A CB -1.620 17.403 19.000 0.039 0.000 1.171 241 A HN 0.805 nan 8.150 nan 0.000 0.316 242 I N 2.629 123.257 120.570 0.097 0.000 2.605 242 I HA 0.201 4.356 4.170 -0.025 0.000 0.276 242 I C -2.291 173.932 176.117 0.176 0.000 1.161 242 I CA -1.512 59.860 61.300 0.118 0.000 1.064 242 I CB 2.102 40.194 38.000 0.152 0.000 1.238 242 I HN 0.359 nan 8.210 nan 0.000 0.487 243 P HA 0.062 nan 4.420 nan 0.000 0.264 243 P C -1.311 176.094 177.300 0.176 0.000 1.193 243 P CA 0.464 63.659 63.100 0.160 0.000 0.763 243 P CB 0.754 32.547 31.700 0.155 0.000 0.810 244 Y N 1.516 121.896 120.300 0.133 0.000 2.567 244 Y HA 0.586 5.121 4.550 -0.025 0.000 0.333 244 Y C 0.403 176.442 175.900 0.232 0.000 1.106 244 Y CA -0.391 57.826 58.100 0.195 0.000 1.157 244 Y CB 2.097 40.696 38.460 0.232 0.000 1.277 244 Y HN 0.511 nan 8.280 nan 0.000 0.490 245 A N 2.301 125.350 122.820 0.381 0.000 2.435 245 A HA 0.706 5.011 4.320 -0.025 0.000 0.304 245 A C -2.247 175.531 177.584 0.323 0.000 1.064 245 A CA -0.646 51.600 52.037 0.347 0.000 0.727 245 A CB 1.376 20.610 19.000 0.389 0.000 1.284 245 A HN 0.619 nan 8.150 nan 0.000 0.415 246 L N 1.393 122.738 121.223 0.205 0.000 2.341 246 L HA 0.797 5.122 4.340 -0.025 0.000 0.278 246 L C -0.180 176.742 176.870 0.087 0.000 1.005 246 L CA -0.301 54.532 54.840 -0.012 0.000 0.818 246 L CB 1.507 43.252 42.059 -0.524 0.000 1.259 246 L HN 0.774 nan 8.230 nan 0.000 0.418 247 R N 4.038 124.556 120.500 0.030 0.000 2.494 247 R HA 0.789 5.114 4.340 -0.025 0.000 0.305 247 R C -1.801 174.347 176.300 -0.253 0.000 0.959 247 R CA -0.652 55.380 56.100 -0.113 0.000 0.864 247 R CB 1.800 31.941 30.300 -0.265 0.000 1.159 247 R HN 0.597 nan 8.270 nan 0.000 0.446 248 V N 3.657 123.401 119.914 -0.283 0.000 2.483 248 V HA 0.366 4.471 4.120 -0.025 0.000 0.295 248 V C -0.420 175.392 176.094 -0.470 0.000 1.035 248 V CA -0.574 61.480 62.300 -0.409 0.000 0.896 248 V CB 1.796 33.276 31.823 -0.571 0.000 0.986 248 V HN 0.820 nan 8.190 nan 0.000 0.447 249 E N 3.977 123.898 120.200 -0.464 0.000 2.216 249 E HA 0.488 4.824 4.350 -0.025 0.000 0.260 249 E C -1.593 174.742 176.600 -0.442 0.000 0.880 249 E CA -0.730 55.403 56.400 -0.445 0.000 0.765 249 E CB 1.950 31.422 29.700 -0.380 0.000 1.174 249 E HN 0.284 nan 8.360 nan 0.000 0.417 250 L N 2.079 122.989 121.223 -0.521 0.000 2.334 250 L HA 0.520 4.845 4.340 -0.025 0.000 0.270 250 L C -0.131 176.547 176.870 -0.320 0.000 1.018 250 L CA -0.475 54.102 54.840 -0.440 0.000 0.811 250 L CB 1.216 42.934 42.059 -0.567 0.000 1.271 250 L HN 0.601 nan 8.230 nan 0.000 0.443 251 E N 0.517 120.646 120.200 -0.120 0.000 2.334 251 E HA 0.267 4.602 4.350 -0.025 0.000 0.280 251 E C -1.479 175.161 176.600 0.065 0.000 0.899 251 E CA -0.545 55.845 56.400 -0.017 0.000 0.813 251 E CB 1.390 31.018 29.700 -0.119 0.000 1.318 251 E HN 0.742 nan 8.360 nan 0.000 0.399 252 D N 1.696 122.286 120.400 0.316 0.000 2.414 252 D HA 0.049 4.674 4.640 -0.025 0.000 0.259 252 D C 0.159 176.530 176.300 0.118 0.000 1.269 252 D CA -0.272 53.930 54.000 0.337 0.000 1.028 252 D CB 0.379 41.475 40.800 0.494 0.000 1.093 252 D HN 0.437 nan 8.370 nan 0.000 0.545 253 W N -0.745 120.698 121.300 0.237 0.000 3.433 253 W HA 0.293 4.938 4.660 -0.025 0.000 0.376 253 W C 1.081 177.679 176.519 0.132 0.000 1.160 253 W CA -0.387 57.047 57.345 0.149 0.000 1.832 253 W CB -0.496 29.039 29.460 0.126 0.000 1.011 253 W HN 0.330 nan 8.180 nan 0.000 0.766 254 N N -1.115 117.747 118.700 0.270 0.000 2.445 254 N HA 0.111 4.836 4.740 -0.025 0.000 0.204 254 N C 1.570 177.153 175.510 0.121 0.000 1.098 254 N CA 1.315 54.471 53.050 0.176 0.000 0.859 254 N CB 1.133 39.698 38.487 0.130 0.000 1.249 254 N HN 0.160 nan 8.380 nan 0.000 0.462 255 G N 0.827 109.695 108.800 0.114 0.000 2.370 255 G HA2 -0.140 3.805 3.960 -0.025 0.000 0.174 255 G HA3 -0.140 3.805 3.960 -0.025 0.000 0.174 255 G C -0.164 174.791 174.900 0.091 0.000 1.002 255 G CA -0.587 44.558 45.100 0.075 0.000 0.730 255 G HN 0.129 nan 8.290 nan 0.000 0.497 256 R N 1.195 121.789 120.500 0.158 0.000 2.490 256 R HA 0.561 4.887 4.340 -0.025 0.000 0.280 256 R C -0.086 176.364 176.300 0.250 0.000 1.077 256 R CA 0.680 56.916 56.100 0.228 0.000 1.065 256 R CB 0.854 31.354 30.300 0.332 0.000 1.003 256 R HN 0.358 nan 8.270 nan 0.000 0.470 257 T N -1.486 113.135 114.554 0.112 0.000 2.937 257 T HA 0.421 4.757 4.350 -0.025 0.000 0.297 257 T C -0.365 174.182 174.700 -0.255 0.000 0.991 257 T CA -0.932 61.111 62.100 -0.094 0.000 0.990 257 T CB 1.553 70.352 68.868 -0.116 0.000 0.991 257 T HN 0.579 nan 8.240 nan 0.000 0.440 258 S N 1.866 117.184 115.700 -0.637 0.000 2.600 258 S HA 0.920 5.375 4.470 -0.025 0.000 0.300 258 S C -0.055 174.169 174.600 -0.626 0.000 1.087 258 S CA -0.711 57.058 58.200 -0.719 0.000 0.965 258 S CB 1.778 64.141 63.200 -1.395 0.000 1.089 258 S HN 1.286 nan 8.310 nan 0.000 0.496 259 T N -2.138 112.146 114.554 -0.449 0.000 2.916 259 T HA 0.864 5.199 4.350 -0.025 0.000 0.292 259 T C -0.729 173.801 174.700 -0.284 0.000 1.064 259 T CA -0.834 61.033 62.100 -0.388 0.000 1.011 259 T CB 1.478 70.161 68.868 -0.309 0.000 1.152 259 T HN 1.607 nan 8.240 nan 0.000 0.510 260 A N 1.665 124.334 122.820 -0.252 0.000 2.437 260 A HA 0.690 4.995 4.320 -0.025 0.000 0.293 260 A C -1.534 175.948 177.584 -0.171 0.000 1.038 260 A CA -0.792 51.208 52.037 -0.062 0.000 0.708 260 A CB 1.326 20.439 19.000 0.188 0.000 1.251 260 A HN 0.807 nan 8.150 nan 0.000 0.409 261 D N 0.226 120.361 120.400 -0.441 0.000 2.269 261 D HA 0.709 5.335 4.640 -0.025 0.000 0.244 261 D C -1.433 174.462 176.300 -0.675 0.000 0.992 261 D CA 0.417 54.192 54.000 -0.375 0.000 0.894 261 D CB 1.195 41.823 40.800 -0.287 0.000 1.248 261 D HN 0.397 nan 8.370 nan 0.000 0.468 262 Y N 0.014 120.248 120.300 -0.110 0.000 2.361 262 Y HA 0.558 5.093 4.550 -0.025 0.000 0.328 262 Y C 0.003 175.823 175.900 -0.134 0.000 1.044 262 Y CA -1.199 56.810 58.100 -0.152 0.000 1.085 262 Y CB 1.701 40.074 38.460 -0.144 0.000 1.194 262 Y HN 0.416 nan 8.280 nan 0.000 0.438 263 A N 2.670 125.294 122.820 -0.328 0.000 2.322 263 A HA 0.635 4.940 4.320 -0.025 0.000 0.269 263 A C 0.277 177.653 177.584 -0.346 0.000 1.094 263 A CA -0.542 51.089 52.037 -0.676 0.000 0.807 263 A CB 0.143 18.272 19.000 -1.452 0.000 1.047 263 A HN 0.932 nan 8.150 nan 0.000 0.487 264 M N -0.028 119.353 119.600 -0.364 0.000 2.302 264 M HA -0.167 4.298 4.480 -0.025 0.000 0.200 264 M C -0.289 176.098 176.300 0.145 0.000 0.366 264 M CA 0.425 55.685 55.300 -0.067 0.000 0.440 264 M CB -2.223 30.335 32.600 -0.070 0.000 1.475 264 M HN 0.679 nan 8.290 nan 0.000 0.905 265 F N 1.112 121.129 119.950 0.111 0.000 2.506 265 F HA 0.517 5.029 4.527 -0.025 0.000 0.351 265 F C 0.587 176.461 175.800 0.124 0.000 1.136 265 F CA 0.418 58.521 58.000 0.173 0.000 1.298 265 F CB 0.488 39.624 39.000 0.226 0.000 1.145 265 F HN 0.230 nan 8.300 nan 0.000 0.593 266 K N 3.494 123.310 120.400 -0.973 0.000 2.610 266 K HA 0.589 4.894 4.320 -0.025 0.000 0.278 266 K C -2.319 173.806 176.600 -0.791 0.000 0.964 266 K CA -0.804 55.065 56.287 -0.697 0.000 0.859 266 K CB 1.935 34.286 32.500 -0.248 0.000 1.434 266 K HN 0.479 nan 8.250 nan 0.000 0.410 267 V N 2.233 121.891 119.914 -0.426 0.000 2.525 267 V HA 0.501 4.606 4.120 -0.025 0.000 0.299 267 V C 0.537 176.698 176.094 0.112 0.000 1.034 267 V CA -0.540 61.666 62.300 -0.156 0.000 0.863 267 V CB 1.520 33.304 31.823 -0.065 0.000 0.999 267 V HN 0.923 nan 8.190 nan 0.000 0.423 268 G N 5.703 114.551 108.800 0.081 0.000 2.653 268 G HA2 0.480 4.425 3.960 -0.025 0.000 0.265 268 G HA3 0.480 4.425 3.960 -0.025 0.000 0.265 268 G C -2.449 172.266 174.900 -0.309 0.000 1.237 268 G CA -0.886 44.211 45.100 -0.005 0.000 0.946 268 G HN 0.540 nan 8.290 nan 0.000 0.522 269 P HA 0.122 nan 4.420 nan 0.000 0.274 269 P C 0.428 177.284 177.300 -0.740 0.000 1.256 269 P CA -0.237 62.359 63.100 -0.839 0.000 0.795 269 P CB 1.580 33.000 31.700 -0.466 0.000 1.038 270 E N 0.719 120.440 120.200 -0.799 0.000 2.118 270 E HA -0.203 4.132 4.350 -0.025 0.000 0.195 270 E C 1.984 178.376 176.600 -0.348 0.000 0.992 270 E CA 1.388 57.308 56.400 -0.799 0.000 0.804 270 E CB -0.526 28.990 29.700 -0.306 0.000 0.741 270 E HN 0.480 nan 8.360 nan 0.000 0.458 271 A N 0.852 123.527 122.820 -0.242 0.000 1.986 271 A HA -0.218 4.087 4.320 -0.025 0.000 0.220 271 A C 1.661 179.165 177.584 -0.133 0.000 1.171 271 A CA 1.959 53.909 52.037 -0.144 0.000 0.640 271 A CB -0.181 18.755 19.000 -0.106 0.000 0.811 271 A HN 0.257 nan 8.150 nan 0.000 0.451 272 D N -1.179 119.123 120.400 -0.163 0.000 2.670 272 D HA 0.167 4.792 4.640 -0.025 0.000 0.255 272 D C -0.235 176.033 176.300 -0.052 0.000 1.286 272 D CA -0.180 53.764 54.000 -0.094 0.000 0.830 272 D CB -0.178 40.580 40.800 -0.070 0.000 1.065 272 D HN 0.102 nan 8.370 nan 0.000 0.486 273 K N 0.704 121.060 120.400 -0.073 0.000 3.077 273 K HA -0.266 4.039 4.320 -0.025 0.000 0.264 273 K C -0.552 176.223 176.600 0.291 0.000 1.008 273 K CA 0.441 56.824 56.287 0.160 0.000 0.740 273 K CB -2.690 29.930 32.500 0.199 0.000 1.273 273 K HN 0.506 nan 8.250 nan 0.000 0.477 274 Y N -1.506 118.907 120.300 0.188 0.000 3.001 274 Y HA -0.303 4.232 4.550 -0.025 0.000 0.207 274 Y C 1.044 177.141 175.900 0.329 0.000 1.231 274 Y CA 1.153 59.347 58.100 0.156 0.000 1.024 274 Y CB -1.714 36.792 38.460 0.077 0.000 1.267 274 Y HN 0.329 nan 8.280 nan 0.000 0.501 275 R N 1.127 121.796 120.500 0.281 0.000 2.538 275 R HA 0.247 4.572 4.340 -0.025 0.000 0.282 275 R C 0.005 176.317 176.300 0.019 0.000 1.009 275 R CA -0.517 55.706 56.100 0.205 0.000 1.063 275 R CB 0.328 30.673 30.300 0.075 0.000 0.945 275 R HN 0.339 nan 8.270 nan 0.000 0.414 276 L N 4.699 125.804 121.223 -0.197 0.000 2.305 276 L HA 0.378 4.703 4.340 -0.025 0.000 0.281 276 L C -0.579 176.081 176.870 -0.350 0.000 1.085 276 L CA 0.479 54.975 54.840 -0.574 0.000 0.813 276 L CB 1.508 42.782 42.059 -1.307 0.000 1.157 276 L HN 0.860 nan 8.230 nan 0.000 0.436 277 T N 1.909 116.281 114.554 -0.304 0.000 2.868 277 T HA 0.774 5.109 4.350 -0.025 0.000 0.306 277 T C -1.055 173.613 174.700 -0.052 0.000 1.224 277 T CA -0.484 61.482 62.100 -0.223 0.000 1.012 277 T CB 1.531 70.293 68.868 -0.178 0.000 1.221 277 T HN 0.816 nan 8.240 nan 0.000 0.499 278 Y N -1.336 118.964 120.300 -0.001 0.000 2.641 278 Y HA 0.803 5.338 4.550 -0.025 0.000 0.333 278 Y C 0.772 176.734 175.900 0.104 0.000 1.174 278 Y CA -1.015 57.135 58.100 0.082 0.000 1.057 278 Y CB 0.722 39.328 38.460 0.244 0.000 1.322 278 Y HN 0.790 nan 8.280 nan 0.000 0.457 279 A N 1.341 124.320 122.820 0.266 0.000 1.897 279 A HA 0.312 4.617 4.320 -0.025 0.000 0.215 279 A C -0.146 177.770 177.584 0.555 0.000 1.181 279 A CA 2.267 54.474 52.037 0.283 0.000 0.620 279 A CB -0.708 18.434 19.000 0.236 0.000 0.821 279 A HN 1.270 nan 8.150 nan 0.000 0.443 280 Y N -6.021 114.616 120.300 0.561 0.000 2.810 280 Y HA 0.516 5.051 4.550 -0.025 0.000 0.355 280 Y C -0.934 175.244 175.900 0.464 0.000 1.211 280 Y CA -2.521 55.914 58.100 0.559 0.000 1.112 280 Y CB -0.121 38.516 38.460 0.295 0.000 1.383 280 Y HN 0.074 nan 8.280 nan 0.000 0.458 281 F N 2.614 122.761 119.950 0.328 0.000 2.504 281 F HA 0.605 5.117 4.527 -0.025 0.000 0.369 281 F C 0.816 176.628 175.800 0.019 0.000 1.082 281 F CA -0.246 57.678 58.000 -0.127 0.000 1.216 281 F CB 1.412 40.399 39.000 -0.022 0.000 1.108 281 F HN 0.795 nan 8.300 nan 0.000 0.554 282 A N 4.610 127.035 122.820 -0.660 0.000 2.307 282 A HA 0.555 4.860 4.320 -0.025 0.000 0.218 282 A C 0.946 178.170 177.584 -0.599 0.000 1.228 282 A CA 0.469 52.285 52.037 -0.368 0.000 0.857 282 A CB -1.301 17.558 19.000 -0.234 0.000 0.897 282 A HN 1.726 nan 8.150 nan 0.000 0.495 283 G N -2.416 105.519 108.800 -1.442 0.000 2.612 283 G HA2 0.506 4.451 3.960 -0.025 0.000 0.686 283 G HA3 0.506 4.451 3.960 -0.025 0.000 0.686 283 G C 0.087 174.439 174.900 -0.913 0.000 1.274 283 G CA -0.381 44.123 45.100 -0.993 0.000 0.849 283 G HN 2.287 nan 8.290 nan 0.000 0.595 284 G N -0.211 108.447 108.800 -0.237 0.000 2.196 284 G HA2 0.556 4.501 3.960 -0.025 0.000 0.215 284 G HA3 0.556 4.501 3.960 -0.025 0.000 0.215 284 G C 0.095 175.061 174.900 0.111 0.000 1.640 284 G CA 0.606 45.666 45.100 -0.067 0.000 0.946 284 G HN 1.843 nan 8.290 nan 0.000 0.710 285 D N 0.482 120.891 120.400 0.014 0.000 2.400 285 D HA 0.131 4.756 4.640 -0.025 0.000 0.242 285 D C 1.597 177.899 176.300 0.004 0.000 1.077 285 D CA 0.920 54.952 54.000 0.054 0.000 0.943 285 D CB 0.221 41.040 40.800 0.031 0.000 0.882 285 D HN 0.735 nan 8.370 nan 0.000 0.529 286 A N -0.120 122.670 122.820 -0.049 0.000 2.085 286 A HA 0.557 4.862 4.320 -0.025 0.000 0.208 286 A C 1.285 179.054 177.584 0.308 0.000 1.191 286 A CA 0.566 52.492 52.037 -0.186 0.000 0.799 286 A CB 0.003 18.753 19.000 -0.416 0.000 0.877 286 A HN 0.659 nan 8.150 nan 0.000 0.473 287 G N -0.274 108.737 108.800 0.352 0.000 2.712 287 G HA2 0.014 3.959 3.960 -0.025 0.000 0.686 287 G HA3 0.014 3.959 3.960 -0.025 0.000 0.686 287 G C -0.827 174.078 174.900 0.009 0.000 1.181 287 G CA -0.124 45.111 45.100 0.224 0.000 0.762 287 G HN 0.315 nan 8.290 nan 0.000 0.641 288 D N 1.268 121.255 120.400 -0.689 0.000 2.545 288 D HA 0.500 5.125 4.640 -0.025 0.000 0.227 288 D C 1.529 177.655 176.300 -0.289 0.000 1.150 288 D CA 0.705 54.150 54.000 -0.925 0.000 1.046 288 D CB 0.129 40.087 40.800 -1.403 0.000 1.098 288 D HN 0.959 nan 8.370 nan 0.000 0.502 289 A N 2.709 125.285 122.820 -0.406 0.000 2.239 289 A HA -0.054 4.251 4.320 -0.025 0.000 0.209 289 A C 1.369 178.918 177.584 -0.059 0.000 1.171 289 A CA 0.281 51.961 52.037 -0.595 0.000 0.768 289 A CB -0.493 17.470 19.000 -1.728 0.000 0.790 289 A HN 0.460 nan 8.150 nan 0.000 0.478 290 F N -0.387 119.571 119.950 0.012 0.000 2.710 290 F HA 0.058 4.571 4.527 -0.025 0.000 0.298 290 F C 1.531 177.525 175.800 0.324 0.000 1.137 290 F CA 0.632 58.796 58.000 0.274 0.000 1.444 290 F CB -0.324 38.771 39.000 0.158 0.000 1.111 290 F HN 0.356 nan 8.300 nan 0.000 0.580 291 D N -0.312 120.325 120.400 0.395 0.000 2.328 291 D HA 0.309 4.934 4.640 -0.025 0.000 0.221 291 D C 0.918 177.320 176.300 0.170 0.000 1.072 291 D CA 0.857 55.024 54.000 0.280 0.000 0.850 291 D CB 0.127 41.050 40.800 0.205 0.000 0.922 291 D HN 0.255 nan 8.370 nan 0.000 0.516 292 G N -0.373 108.527 108.800 0.166 0.000 2.712 292 G HA2 -0.070 3.875 3.960 -0.025 0.000 0.683 292 G HA3 -0.070 3.875 3.960 -0.025 0.000 0.683 292 G C -1.020 173.955 174.900 0.124 0.000 1.320 292 G CA -0.480 44.694 45.100 0.122 0.000 0.847 292 G HN 0.214 nan 8.290 nan 0.000 0.553 293 F N 0.477 120.336 119.950 -0.153 0.000 2.574 293 F HA 0.570 5.083 4.527 -0.025 0.000 0.313 293 F C -0.350 175.227 175.800 -0.373 0.000 1.130 293 F CA -1.000 56.755 58.000 -0.410 0.000 0.936 293 F CB 2.252 40.702 39.000 -0.917 0.000 1.219 293 F HN 0.534 nan 8.300 nan 0.000 0.445 294 D N 5.104 124.949 120.400 -0.926 0.000 2.545 294 D HA 0.051 4.676 4.640 -0.025 0.000 0.227 294 D C 0.961 176.874 176.300 -0.645 0.000 1.150 294 D CA 0.290 53.943 54.000 -0.578 0.000 1.046 294 D CB -0.482 40.041 40.800 -0.461 0.000 1.098 294 D HN 0.408 nan 8.370 nan 0.000 0.502 295 F N 1.490 121.358 119.950 -0.137 0.000 2.373 295 F HA 0.022 4.534 4.527 -0.025 0.000 0.300 295 F C 2.380 178.199 175.800 0.032 0.000 1.080 295 F CA 1.186 59.246 58.000 0.100 0.000 1.417 295 F CB -0.276 38.824 39.000 0.167 0.000 1.070 295 F HN 0.529 nan 8.300 nan 0.000 0.546 296 G N 0.254 109.120 108.800 0.110 0.000 2.160 296 G HA2 -0.306 3.639 3.960 -0.025 0.000 0.244 296 G HA3 -0.306 3.639 3.960 -0.025 0.000 0.244 296 G C 0.356 175.316 174.900 0.100 0.000 1.022 296 G CA 0.521 45.665 45.100 0.073 0.000 0.741 296 G HN 0.416 nan 8.290 nan 0.000 0.508 297 D N -0.586 119.887 120.400 0.122 0.000 2.474 297 D HA 0.422 5.047 4.640 -0.025 0.000 0.213 297 D C 0.461 176.801 176.300 0.067 0.000 1.120 297 D CA 0.795 54.848 54.000 0.089 0.000 0.836 297 D CB 0.829 41.679 40.800 0.084 0.000 1.019 297 D HN 0.505 nan 8.370 nan 0.000 0.507 298 D N -2.384 118.062 120.400 0.077 0.000 2.807 298 D HA 0.131 4.756 4.640 -0.025 0.000 0.279 298 D C -2.255 174.094 176.300 0.082 0.000 1.247 298 D CA -0.893 53.150 54.000 0.071 0.000 0.749 298 D CB 1.092 41.934 40.800 0.071 0.000 1.264 298 D HN -0.343 nan 8.370 nan 0.000 0.421 299 P HA 0.071 nan 4.420 nan 0.000 0.227 299 P C 0.544 177.915 177.300 0.118 0.000 1.161 299 P CA 0.686 63.832 63.100 0.076 0.000 0.788 299 P CB 0.217 31.953 31.700 0.060 0.000 0.822 300 S N -2.286 113.530 115.700 0.194 0.000 2.556 300 S HA 0.048 4.503 4.470 -0.025 0.000 0.216 300 S C 1.277 176.096 174.600 0.365 0.000 0.970 300 S CA -0.098 58.298 58.200 0.326 0.000 0.912 300 S CB -0.689 62.841 63.200 0.551 0.000 0.790 300 S HN -0.074 nan 8.310 nan 0.000 0.504 301 D N 2.683 123.233 120.400 0.250 0.000 2.149 301 D HA -0.123 4.502 4.640 -0.025 0.000 0.194 301 D C 1.783 178.233 176.300 0.249 0.000 1.001 301 D CA 1.397 55.557 54.000 0.266 0.000 0.849 301 D CB -0.200 40.759 40.800 0.265 0.000 0.939 301 D HN 0.358 nan 8.370 nan 0.000 0.449 302 K N -0.077 120.416 120.400 0.154 0.000 1.978 302 K HA -0.144 4.161 4.320 -0.025 0.000 0.214 302 K C 1.933 178.616 176.600 0.138 0.000 1.049 302 K CA 0.971 57.319 56.287 0.103 0.000 0.939 302 K CB -0.924 31.611 32.500 0.057 0.000 0.721 302 K HN 0.108 nan 8.250 nan 0.000 0.441 303 F N 0.173 120.112 119.950 -0.017 0.000 2.065 303 F HA -0.162 4.350 4.527 -0.025 0.000 0.298 303 F C 1.661 177.354 175.800 -0.180 0.000 1.112 303 F CA 1.584 59.500 58.000 -0.139 0.000 1.212 303 F CB -0.619 38.221 39.000 -0.268 0.000 0.975 303 F HN 0.058 nan 8.300 nan 0.000 0.476 304 F N 0.296 120.088 119.950 -0.264 0.000 2.699 304 F HA 0.005 4.517 4.527 -0.025 0.000 0.298 304 F C 2.033 177.672 175.800 -0.268 0.000 1.154 304 F CA 1.255 59.018 58.000 -0.394 0.000 1.457 304 F CB -0.810 38.074 39.000 -0.195 0.000 1.106 304 F HN 0.137 nan 8.300 nan 0.000 0.585 305 T N -3.724 110.826 114.554 -0.008 0.000 3.182 305 T HA 0.226 4.561 4.350 -0.025 0.000 0.277 305 T C 0.451 175.056 174.700 -0.158 0.000 1.013 305 T CA -0.116 61.987 62.100 0.005 0.000 0.900 305 T CB -0.600 68.475 68.868 0.345 0.000 1.098 305 T HN 0.044 nan 8.240 nan 0.000 0.543 306 S N 0.371 115.932 115.700 -0.231 0.000 2.646 306 S HA 0.501 4.956 4.470 -0.025 0.000 0.276 306 S C 0.130 174.499 174.600 -0.384 0.000 1.222 306 S CA -0.582 57.517 58.200 -0.169 0.000 1.014 306 S CB 1.073 64.251 63.200 -0.037 0.000 0.991 306 S HN 0.446 nan 8.310 nan 0.000 0.533 307 H N -0.471 118.644 119.070 0.075 0.000 3.017 307 H HA 0.368 4.909 4.556 -0.025 0.000 0.255 307 H C 0.144 175.378 175.328 -0.157 0.000 0.990 307 H CA -0.297 55.720 56.048 -0.052 0.000 1.205 307 H CB -0.016 29.630 29.762 -0.194 0.000 1.460 307 H HN 0.523 nan 8.280 nan 0.000 0.478 308 N N 1.247 119.949 118.700 0.004 0.000 2.365 308 N HA 0.056 4.781 4.740 -0.025 0.000 0.265 308 N C 1.227 176.639 175.510 -0.164 0.000 1.288 308 N CA 1.479 54.413 53.050 -0.193 0.000 0.869 308 N CB 0.343 38.573 38.487 -0.428 0.000 1.071 308 N HN 0.708 nan 8.380 nan 0.000 0.480 309 G N 2.871 111.566 108.800 -0.175 0.000 2.234 309 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.235 309 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.235 309 G C 0.276 175.156 174.900 -0.034 0.000 0.997 309 G CA -0.026 45.014 45.100 -0.100 0.000 0.623 309 G HN 0.512 nan 8.290 nan 0.000 0.514 310 M N 1.283 120.877 119.600 -0.010 0.000 2.250 310 M HA 0.322 4.787 4.480 -0.025 0.000 0.325 310 M C 0.954 177.384 176.300 0.218 0.000 1.084 310 M CA 0.420 55.778 55.300 0.097 0.000 1.161 310 M CB 0.166 32.864 32.600 0.163 0.000 1.481 310 M HN 0.405 nan 8.290 nan 0.000 0.449 311 Q N 0.357 120.306 119.800 0.248 0.000 2.193 311 Q HA 0.429 4.754 4.340 -0.025 0.000 0.246 311 Q C -0.982 175.268 176.000 0.416 0.000 0.959 311 Q CA -0.667 55.343 55.803 0.345 0.000 0.904 311 Q CB 1.345 30.209 28.738 0.211 0.000 1.238 311 Q HN 0.488 nan 8.270 nan 0.000 0.469 312 F N 0.843 120.972 119.950 0.298 0.000 2.429 312 F HA 0.158 4.670 4.527 -0.025 0.000 0.348 312 F C -0.354 175.560 175.800 0.190 0.000 1.109 312 F CA 0.413 58.381 58.000 -0.052 0.000 1.232 312 F CB 0.793 39.679 39.000 -0.189 0.000 1.157 312 F HN 0.324 nan 8.300 nan 0.000 0.564 313 S N 2.106 117.554 115.700 -0.421 0.000 2.570 313 S HA 0.764 5.219 4.470 -0.025 0.000 0.286 313 S C -0.685 173.799 174.600 -0.193 0.000 1.099 313 S CA -0.773 57.377 58.200 -0.084 0.000 0.913 313 S CB 1.963 65.126 63.200 -0.062 0.000 1.085 313 S HN 0.777 nan 8.310 nan 0.000 0.480 314 T N -1.349 113.238 114.554 0.055 0.000 2.864 314 T HA 0.470 4.806 4.350 -0.025 0.000 0.299 314 T C 0.988 175.710 174.700 0.037 0.000 1.166 314 T CA -1.101 61.026 62.100 0.046 0.000 1.007 314 T CB 0.816 69.783 68.868 0.166 0.000 1.219 314 T HN 0.839 nan 8.240 nan 0.000 0.506 315 W N 1.962 123.309 121.300 0.079 0.000 2.321 315 W HA -0.125 4.520 4.660 -0.025 0.000 0.306 315 W C 0.501 177.054 176.519 0.057 0.000 1.217 315 W CA 2.033 59.416 57.345 0.062 0.000 1.257 315 W CB -1.077 28.421 29.460 0.064 0.000 1.145 315 W HN 0.768 nan 8.180 nan 0.000 0.509 316 D N -0.060 119.653 120.400 -1.145 0.000 2.319 316 D HA -0.003 4.622 4.640 -0.025 0.000 0.230 316 D C -0.466 175.535 176.300 -0.499 0.000 1.094 316 D CA 0.031 53.370 54.000 -1.100 0.000 0.856 316 D CB -1.093 38.647 40.800 -1.767 0.000 0.915 316 D HN 0.398 nan 8.370 nan 0.000 0.517 317 N N 0.417 118.926 118.700 -0.318 0.000 2.976 317 N HA -0.019 4.706 4.740 -0.025 0.000 0.220 317 N C -1.790 173.601 175.510 -0.199 0.000 1.428 317 N CA -0.368 52.486 53.050 -0.326 0.000 0.748 317 N CB 0.680 38.830 38.487 -0.561 0.000 1.484 317 N HN -0.117 nan 8.380 nan 0.000 0.578 318 D N 1.558 121.872 120.400 -0.144 0.000 2.343 318 D HA 0.156 4.781 4.640 -0.025 0.000 0.255 318 D C -0.432 175.819 176.300 -0.082 0.000 1.187 318 D CA 0.310 54.266 54.000 -0.073 0.000 0.875 318 D CB 0.655 41.426 40.800 -0.049 0.000 1.136 318 D HN 0.598 nan 8.370 nan 0.000 0.469 319 N N 2.295 120.974 118.700 -0.035 0.000 2.387 319 N HA 0.095 4.820 4.740 -0.025 0.000 0.259 319 N C -1.111 174.421 175.510 0.036 0.000 1.369 319 N CA -0.584 52.457 53.050 -0.016 0.000 0.867 319 N CB 0.689 39.171 38.487 -0.007 0.000 1.341 319 N HN 0.413 nan 8.380 nan 0.000 0.495 320 D N -0.518 119.912 120.400 0.051 0.000 2.437 320 D HA 0.194 4.819 4.640 -0.025 0.000 0.259 320 D C -0.037 176.328 176.300 0.107 0.000 1.118 320 D CA -0.554 53.502 54.000 0.093 0.000 1.017 320 D CB 0.840 41.718 40.800 0.130 0.000 1.120 320 D HN -0.280 nan 8.370 nan 0.000 0.541 321 K N 0.750 121.235 120.400 0.142 0.000 2.535 321 K HA 0.304 4.609 4.320 -0.025 0.000 0.242 321 K C -1.054 175.716 176.600 0.284 0.000 1.210 321 K CA -0.489 55.912 56.287 0.190 0.000 1.178 321 K CB -0.883 31.731 32.500 0.190 0.000 1.778 321 K HN 0.481 nan 8.250 nan 0.000 0.372 322 F N 0.418 120.373 119.950 0.008 0.000 2.651 322 F HA 0.061 4.573 4.527 -0.025 0.000 0.327 322 F C 0.984 176.756 175.800 -0.047 0.000 1.133 322 F CA -1.402 56.564 58.000 -0.058 0.000 1.076 322 F CB 1.094 40.031 39.000 -0.105 0.000 1.315 322 F HN 0.324 nan 8.300 nan 0.000 0.499 323 E N 2.925 122.841 120.200 -0.473 0.000 2.187 323 E HA -0.002 4.333 4.350 -0.025 0.000 0.199 323 E C 0.968 177.080 176.600 -0.814 0.000 1.004 323 E CA 1.315 57.407 56.400 -0.513 0.000 0.813 323 E CB -0.138 29.356 29.700 -0.343 0.000 0.736 323 E HN 0.695 nan 8.360 nan 0.000 0.468 324 G N 0.728 108.380 108.800 -1.914 0.000 2.535 324 G HA2 0.101 4.046 3.960 -0.025 0.000 0.282 324 G HA3 0.101 4.046 3.960 -0.025 0.000 0.282 324 G C -0.888 173.682 174.900 -0.550 0.000 1.350 324 G CA -0.486 43.840 45.100 -1.289 0.000 1.039 324 G HN 0.263 nan 8.290 nan 0.000 0.509 325 N N -1.059 117.582 118.700 -0.099 0.000 2.706 325 N HA 0.203 4.928 4.740 -0.025 0.000 0.240 325 N C 1.158 176.778 175.510 0.184 0.000 1.039 325 N CA -0.789 52.300 53.050 0.065 0.000 0.888 325 N CB 0.473 39.001 38.487 0.068 0.000 1.128 325 N HN 0.353 nan 8.380 nan 0.000 0.512 326 c N 1.833 120.583 118.600 0.250 0.000 2.359 326 c HA -0.251 4.305 4.570 -0.025 0.000 0.277 326 c C 2.839 177.014 174.090 0.143 0.000 1.192 326 c CA 1.548 57.979 56.329 0.168 0.000 1.759 326 c CB -1.259 41.339 42.510 0.146 0.000 2.038 326 c HN 0.896 nan 8.230 nan 0.000 0.448 327 A N -0.025 122.877 122.820 0.136 0.000 1.958 327 A HA -0.322 3.983 4.320 -0.025 0.000 0.221 327 A C 2.018 179.718 177.584 0.194 0.000 1.178 327 A CA 2.519 54.638 52.037 0.137 0.000 0.642 327 A CB -0.742 18.307 19.000 0.082 0.000 0.816 327 A HN 0.799 nan 8.150 nan 0.000 0.453 328 E N -0.539 119.786 120.200 0.207 0.000 2.028 328 E HA -0.201 4.134 4.350 -0.025 0.000 0.190 328 E C 2.193 178.887 176.600 0.158 0.000 0.984 328 E CA 1.201 57.730 56.400 0.214 0.000 0.800 328 E CB -0.232 29.596 29.700 0.214 0.000 0.758 328 E HN 0.746 nan 8.360 nan 0.000 0.448 329 Q N -0.161 119.733 119.800 0.158 0.000 2.170 329 Q HA -0.141 4.184 4.340 -0.025 0.000 0.203 329 Q C 0.840 176.948 176.000 0.180 0.000 0.976 329 Q CA 1.264 57.169 55.803 0.171 0.000 0.858 329 Q CB 0.106 28.955 28.738 0.185 0.000 0.907 329 Q HN 0.279 nan 8.270 nan 0.000 0.433 330 D N -0.660 119.840 120.400 0.166 0.000 2.340 330 D HA 0.127 4.752 4.640 -0.025 0.000 0.217 330 D C 0.223 176.652 176.300 0.216 0.000 1.081 330 D CA 0.336 54.451 54.000 0.192 0.000 0.842 330 D CB 0.344 41.216 40.800 0.119 0.000 0.934 330 D HN 0.285 nan 8.370 nan 0.000 0.511 331 G N 1.501 110.404 108.800 0.170 0.000 2.395 331 G HA2 -0.184 3.761 3.960 -0.025 0.000 0.292 331 G HA3 -0.184 3.761 3.960 -0.025 0.000 0.292 331 G C 0.367 175.365 174.900 0.163 0.000 0.953 331 G CA 0.978 46.163 45.100 0.141 0.000 1.207 331 G HN 0.491 nan 8.290 nan 0.000 0.503 332 S N -1.223 114.590 115.700 0.189 0.000 2.757 332 S HA 0.897 5.352 4.470 -0.025 0.000 0.285 332 S C -0.178 174.433 174.600 0.019 0.000 1.196 332 S CA -0.052 58.244 58.200 0.160 0.000 0.856 332 S CB 1.746 64.988 63.200 0.069 0.000 1.212 332 S HN 1.796 nan 8.310 nan 0.000 0.516 333 G N 0.065 108.690 108.800 -0.291 0.000 2.683 333 G HA2 0.614 4.559 3.960 -0.025 0.000 0.299 333 G HA3 0.614 4.559 3.960 -0.025 0.000 0.299 333 G C -1.519 172.817 174.900 -0.939 0.000 1.432 333 G CA -0.568 43.887 45.100 -1.074 0.000 0.978 333 G HN 0.679 nan 8.290 nan 0.000 0.513 334 W N 2.937 123.315 121.300 -1.536 0.000 2.982 334 W HA 0.302 4.947 4.660 -0.025 0.000 0.344 334 W C -1.340 174.558 176.519 -1.035 0.000 1.215 334 W CA -1.231 55.407 57.345 -1.178 0.000 1.182 334 W CB 1.147 30.413 29.460 -0.323 0.000 1.437 334 W HN 0.458 nan 8.180 nan 0.000 0.570 335 W N 5.121 125.940 121.300 -0.802 0.000 1.836 335 W HA 0.178 4.823 4.660 -0.025 0.000 0.449 335 W C 0.147 176.757 176.519 0.151 0.000 0.787 335 W CA -0.149 57.019 57.345 -0.295 0.000 1.729 335 W CB -0.300 28.975 29.460 -0.308 0.000 1.802 335 W HN -0.126 nan 8.180 nan 0.000 0.257 336 M N 1.527 121.288 119.600 0.268 0.000 2.241 336 M HA 0.013 4.479 4.480 -0.025 0.000 0.335 336 M C 1.037 177.457 176.300 0.201 0.000 1.122 336 M CA 0.566 56.054 55.300 0.314 0.000 1.164 336 M CB 0.907 33.625 32.600 0.196 0.000 1.459 336 M HN 0.276 nan 8.290 nan 0.000 0.461 337 N N 1.628 120.410 118.700 0.137 0.000 3.039 337 N HA 0.215 4.940 4.740 -0.025 0.000 0.188 337 N C -0.552 175.000 175.510 0.070 0.000 1.310 337 N CA 0.302 53.374 53.050 0.037 0.000 1.111 337 N CB 1.015 39.433 38.487 -0.114 0.000 1.311 337 N HN 0.634 nan 8.380 nan 0.000 0.490 338 K N 0.322 120.721 120.400 -0.002 0.000 3.438 338 K HA 0.330 4.635 4.320 -0.025 0.000 0.171 338 K C -0.855 175.542 176.600 -0.338 0.000 1.154 338 K CA -0.255 55.925 56.287 -0.179 0.000 0.728 338 K CB -0.474 31.950 32.500 -0.127 0.000 0.956 338 K HN 0.340 nan 8.250 nan 0.000 0.529 339 c N -0.375 118.003 118.600 -0.370 0.000 2.485 339 c HA 0.330 4.885 4.570 -0.025 0.000 0.445 339 c C -0.049 174.027 174.090 -0.024 0.000 1.404 339 c CA 0.127 56.318 56.329 -0.230 0.000 2.577 339 c CB 0.014 42.329 42.510 -0.325 0.000 2.780 339 c HN 0.847 nan 8.230 nan 0.000 0.574 340 H N -2.228 116.818 119.070 -0.039 0.000 3.079 340 H HA 0.680 5.222 4.556 -0.025 0.000 0.356 340 H C -0.197 175.295 175.328 0.274 0.000 1.221 340 H CA 0.007 56.173 56.048 0.197 0.000 1.185 340 H CB 0.836 30.756 29.762 0.263 0.000 1.882 340 H HN -0.024 nan 8.280 nan 0.000 0.543 341 A N 2.232 125.447 122.820 0.657 0.000 2.035 341 A HA 0.528 4.833 4.320 -0.025 0.000 0.208 341 A C 1.130 178.911 177.584 0.328 0.000 1.206 341 A CA 0.632 52.992 52.037 0.539 0.000 0.773 341 A CB -0.243 18.947 19.000 0.317 0.000 0.878 341 A HN 0.971 nan 8.150 nan 0.000 0.469 342 G N -1.374 107.665 108.800 0.398 0.000 2.452 342 G HA2 0.531 4.476 3.960 -0.025 0.000 0.324 342 G HA3 0.531 4.476 3.960 -0.025 0.000 0.324 342 G C -1.030 173.857 174.900 -0.023 0.000 1.214 342 G CA -0.199 44.985 45.100 0.141 0.000 0.947 342 G HN 0.344 nan 8.290 nan 0.000 0.478 343 H N 3.568 122.402 119.070 -0.393 0.000 2.643 343 H HA 0.148 4.689 4.556 -0.025 0.000 0.229 343 H C 0.446 175.280 175.328 -0.824 0.000 1.410 343 H CA -0.436 54.971 56.048 -1.067 0.000 1.458 343 H CB 0.663 29.835 29.762 -0.983 0.000 1.792 343 H HN 0.355 nan 8.280 nan 0.000 0.563 344 L N 0.810 121.391 121.223 -1.071 0.000 2.156 344 L HA -0.058 4.267 4.340 -0.025 0.000 0.208 344 L C 0.987 177.590 176.870 -0.446 0.000 1.095 344 L CA 0.655 55.225 54.840 -0.451 0.000 0.770 344 L CB -0.219 41.875 42.059 0.058 0.000 0.914 344 L HN 0.404 nan 8.230 nan 0.000 0.439 345 N N 0.882 119.277 118.700 -0.508 0.000 2.346 345 N HA 0.088 4.814 4.740 -0.025 0.000 0.225 345 N C 0.702 175.900 175.510 -0.519 0.000 1.144 345 N CA 0.132 53.025 53.050 -0.261 0.000 0.837 345 N CB 0.172 38.836 38.487 0.296 0.000 1.069 345 N HN 0.178 nan 8.380 nan 0.000 0.487 346 G N -0.411 107.857 108.800 -0.887 0.000 2.621 346 G HA2 0.278 4.223 3.960 -0.025 0.000 0.271 346 G HA3 0.278 4.223 3.960 -0.025 0.000 0.271 346 G C 0.041 174.728 174.900 -0.355 0.000 1.236 346 G CA -0.413 44.205 45.100 -0.804 0.000 0.958 346 G HN 0.024 nan 8.290 nan 0.000 0.512 347 V N 0.064 119.826 119.914 -0.253 0.000 2.655 347 V HA 0.008 4.113 4.120 -0.025 0.000 0.300 347 V C -0.170 175.607 176.094 -0.528 0.000 1.044 347 V CA -0.046 62.038 62.300 -0.360 0.000 1.095 347 V CB 0.678 32.209 31.823 -0.486 0.000 0.952 347 V HN 0.502 nan 8.190 nan 0.000 0.485 348 Y N 5.640 125.662 120.300 -0.465 0.000 2.486 348 Y HA 0.314 4.849 4.550 -0.025 0.000 0.348 348 Y C -0.422 175.246 175.900 -0.387 0.000 1.000 348 Y CA -0.227 57.678 58.100 -0.325 0.000 1.253 348 Y CB 0.171 38.544 38.460 -0.145 0.000 1.140 348 Y HN 0.564 nan 8.280 nan 0.000 0.526 349 Y N 4.446 124.524 120.300 -0.371 0.000 2.434 349 Y HA 0.239 4.774 4.550 -0.025 0.000 0.341 349 Y C 0.271 175.975 175.900 -0.327 0.000 0.965 349 Y CA -1.021 56.903 58.100 -0.294 0.000 1.205 349 Y CB 0.659 38.865 38.460 -0.424 0.000 1.121 349 Y HN 0.536 nan 8.280 nan 0.000 0.507 350 Q N 1.510 121.291 119.800 -0.031 0.000 2.315 350 Q HA 0.361 4.686 4.340 -0.025 0.000 0.289 350 Q C 1.152 176.697 176.000 -0.759 0.000 1.044 350 Q CA 1.831 57.480 55.803 -0.256 0.000 0.920 350 Q CB 0.479 29.213 28.738 -0.007 0.000 1.214 350 Q HN 0.962 nan 8.270 nan 0.000 0.392 351 G N 1.671 109.353 108.800 -1.864 0.000 2.659 351 G HA2 -0.224 3.721 3.960 -0.025 0.000 0.212 351 G HA3 -0.224 3.721 3.960 -0.025 0.000 0.212 351 G C 0.736 174.693 174.900 -1.573 0.000 1.226 351 G CA 0.316 44.566 45.100 -1.417 0.000 0.739 351 G HN 1.705 nan 8.290 nan 0.000 0.528 352 G N -1.850 106.288 108.800 -1.103 0.000 2.612 352 G HA2 0.052 3.997 3.960 -0.025 0.000 0.200 352 G HA3 0.052 3.997 3.960 -0.025 0.000 0.200 352 G C 0.300 175.133 174.900 -0.111 0.000 1.053 352 G CA 0.716 45.392 45.100 -0.707 0.000 0.707 352 G HN 1.679 nan 8.290 nan 0.000 0.497 353 T N 2.166 116.744 114.554 0.040 0.000 2.767 353 T HA 0.633 4.968 4.350 -0.025 0.000 0.288 353 T C -0.636 174.128 174.700 0.107 0.000 0.963 353 T CA 0.345 62.542 62.100 0.162 0.000 1.019 353 T CB 0.957 69.882 68.868 0.094 0.000 0.923 353 T HN 0.905 nan 8.240 nan 0.000 0.468 354 Y N 0.356 120.607 120.300 -0.082 0.000 2.553 354 Y HA 0.768 5.303 4.550 -0.025 0.000 0.347 354 Y C -0.269 175.562 175.900 -0.116 0.000 1.019 354 Y CA -1.696 56.268 58.100 -0.227 0.000 1.032 354 Y CB 0.843 38.883 38.460 -0.700 0.000 1.284 354 Y HN 0.572 nan 8.280 nan 0.000 0.466 355 S N 1.648 117.164 115.700 -0.307 0.000 2.681 355 S HA 0.342 4.797 4.470 -0.025 0.000 0.299 355 S C 0.753 175.004 174.600 -0.581 0.000 1.113 355 S CA -0.784 57.069 58.200 -0.578 0.000 1.013 355 S CB 1.959 64.915 63.200 -0.406 0.000 1.076 355 S HN 0.940 nan 8.310 nan 0.000 0.534 356 K N 0.248 120.030 120.400 -1.029 0.000 2.286 356 K HA -0.166 4.140 4.320 -0.025 0.000 0.203 356 K C 1.868 178.355 176.600 -0.189 0.000 1.045 356 K CA 1.376 57.293 56.287 -0.617 0.000 0.935 356 K CB -0.705 31.430 32.500 -0.607 0.000 0.737 356 K HN 0.763 nan 8.250 nan 0.000 0.460 357 A N 0.014 122.710 122.820 -0.208 0.000 2.016 357 A HA -0.031 4.274 4.320 -0.025 0.000 0.217 357 A C 2.023 179.601 177.584 -0.009 0.000 1.162 357 A CA 1.282 53.262 52.037 -0.095 0.000 0.662 357 A CB -0.175 18.758 19.000 -0.113 0.000 0.812 357 A HN 0.289 nan 8.150 nan 0.000 0.450 358 S N 0.135 115.840 115.700 0.009 0.000 2.382 358 S HA -0.074 4.381 4.470 -0.025 0.000 0.228 358 S C 1.413 176.140 174.600 0.212 0.000 1.027 358 S CA 1.213 59.472 58.200 0.099 0.000 0.991 358 S CB -0.688 62.547 63.200 0.058 0.000 0.823 358 S HN 0.851 nan 8.310 nan 0.000 0.469 359 T N 0.589 115.296 114.554 0.255 0.000 2.898 359 T HA 0.244 4.579 4.350 -0.025 0.000 0.301 359 T C -2.117 172.696 174.700 0.188 0.000 1.049 359 T CA -1.421 60.865 62.100 0.310 0.000 1.095 359 T CB 0.864 69.958 68.868 0.377 0.000 0.976 359 T HN -0.073 nan 8.240 nan 0.000 0.539 360 P HA 0.136 nan 4.420 nan 0.000 0.221 360 P C 0.262 177.622 177.300 0.100 0.000 1.155 360 P CA 0.634 63.804 63.100 0.116 0.000 0.812 360 P CB 0.118 31.883 31.700 0.109 0.000 0.801 361 N N -1.090 117.690 118.700 0.134 0.000 2.598 361 N HA 0.256 4.982 4.740 -0.025 0.000 0.309 361 N C 0.819 176.339 175.510 0.016 0.000 1.645 361 N CA 0.205 53.322 53.050 0.111 0.000 0.936 361 N CB 0.611 39.223 38.487 0.209 0.000 1.323 361 N HN -0.043 nan 8.380 nan 0.000 0.497 362 G N 1.153 109.948 108.800 -0.008 0.000 3.815 362 G HA2 -0.425 3.520 3.960 -0.025 0.000 0.223 362 G HA3 -0.425 3.520 3.960 -0.025 0.000 0.223 362 G C 0.151 175.086 174.900 0.058 0.000 1.393 362 G CA 0.670 45.719 45.100 -0.085 0.000 1.209 362 G HN 0.427 nan 8.290 nan 0.000 0.635 363 Y N 3.623 124.021 120.300 0.162 0.000 2.757 363 Y HA 0.267 4.802 4.550 -0.025 0.000 0.344 363 Y C 1.195 177.155 175.900 0.099 0.000 1.263 363 Y CA 0.044 58.193 58.100 0.082 0.000 1.493 363 Y CB 0.227 38.668 38.460 -0.032 0.000 1.342 363 Y HN 0.488 nan 8.280 nan 0.000 0.627 364 D N 1.392 121.766 120.400 -0.042 0.000 2.358 364 D HA -0.003 4.622 4.640 -0.025 0.000 0.258 364 D C -0.150 176.232 176.300 0.137 0.000 1.223 364 D CA -0.372 53.493 54.000 -0.225 0.000 0.886 364 D CB 0.036 40.360 40.800 -0.793 0.000 1.120 364 D HN 0.871 nan 8.370 nan 0.000 0.482 365 N N 1.119 120.031 118.700 0.352 0.000 2.238 365 N HA 0.187 4.912 4.740 -0.025 0.000 0.235 365 N C 0.579 176.288 175.510 0.332 0.000 1.209 365 N CA -0.929 52.315 53.050 0.324 0.000 0.879 365 N CB 0.781 39.454 38.487 0.310 0.000 1.136 365 N HN 0.349 nan 8.380 nan 0.000 0.517 366 G N 0.699 109.672 108.800 0.288 0.000 2.537 366 G HA2 0.423 4.368 3.960 -0.025 0.000 0.297 366 G HA3 0.423 4.368 3.960 -0.025 0.000 0.297 366 G C -0.056 174.871 174.900 0.045 0.000 1.310 366 G CA -0.914 44.219 45.100 0.054 0.000 1.027 366 G HN 0.241 nan 8.290 nan 0.000 0.505 367 I N 1.490 121.995 120.570 -0.109 0.000 2.366 367 I HA 0.135 4.290 4.170 -0.025 0.000 0.302 367 I C 0.489 176.620 176.117 0.024 0.000 1.194 367 I CA 0.318 61.533 61.300 -0.141 0.000 1.667 367 I CB -0.953 36.926 38.000 -0.200 0.000 1.501 367 I HN 0.267 nan 8.210 nan 0.000 0.776 368 I N 1.288 121.928 120.570 0.118 0.000 2.822 368 I HA 0.559 4.714 4.170 -0.025 0.000 0.312 368 I C -0.919 175.412 176.117 0.355 0.000 1.011 368 I CA -0.642 60.802 61.300 0.239 0.000 1.105 368 I CB 2.517 40.656 38.000 0.232 0.000 1.291 368 I HN 0.478 nan 8.210 nan 0.000 0.474 369 W N 4.321 125.700 121.300 0.132 0.000 2.362 369 W HA 0.427 5.072 4.660 -0.025 0.000 0.286 369 W C 0.361 176.912 176.519 0.054 0.000 1.036 369 W CA -0.331 57.084 57.345 0.118 0.000 1.236 369 W CB 1.912 31.450 29.460 0.131 0.000 1.142 369 W HN 0.944 nan 8.180 nan 0.000 0.317 370 A N 2.067 124.771 122.820 -0.193 0.000 1.985 370 A HA -0.329 3.977 4.320 -0.025 0.000 0.223 370 A C 1.867 179.002 177.584 -0.748 0.000 1.189 370 A CA 3.041 54.674 52.037 -0.673 0.000 0.658 370 A CB -0.910 17.337 19.000 -1.255 0.000 0.820 370 A HN 0.632 nan 8.150 nan 0.000 0.464 371 T N -6.861 107.469 114.554 -0.373 0.000 3.215 371 T HA 0.047 4.382 4.350 -0.025 0.000 0.254 371 T C 0.813 175.682 174.700 0.282 0.000 1.149 371 T CA 1.042 63.129 62.100 -0.022 0.000 1.042 371 T CB -0.196 68.697 68.868 0.042 0.000 0.966 371 T HN 0.666 nan 8.240 nan 0.000 0.534 372 W N 0.786 122.140 121.300 0.090 0.000 2.576 372 W HA 0.433 5.078 4.660 -0.025 0.000 0.236 372 W C -0.499 176.078 176.519 0.098 0.000 0.989 372 W CA -0.346 57.086 57.345 0.146 0.000 1.254 372 W CB 1.025 30.633 29.460 0.246 0.000 0.857 372 W HN -0.151 nan 8.180 nan 0.000 0.662 373 K N -0.359 120.106 120.400 0.108 0.000 2.548 373 K HA 0.264 4.569 4.320 -0.025 0.000 0.282 373 K C -0.527 176.095 176.600 0.036 0.000 1.006 373 K CA -0.608 55.673 56.287 -0.010 0.000 0.892 373 K CB 1.031 33.638 32.500 0.177 0.000 1.499 373 K HN -0.305 nan 8.250 nan 0.000 0.433 374 T N -0.151 114.436 114.554 0.054 0.000 2.898 374 T HA 0.071 4.406 4.350 -0.025 0.000 0.301 374 T C 1.298 176.061 174.700 0.104 0.000 1.049 374 T CA 0.006 62.161 62.100 0.092 0.000 1.095 374 T CB 0.505 69.454 68.868 0.135 0.000 0.976 374 T HN 0.629 nan 8.240 nan 0.000 0.539 375 R N 1.570 122.066 120.500 -0.006 0.000 2.341 375 R HA -0.045 4.281 4.340 -0.025 0.000 0.213 375 R C 0.324 176.307 176.300 -0.529 0.000 1.082 375 R CA 1.128 57.089 56.100 -0.232 0.000 1.017 375 R CB -0.208 29.855 30.300 -0.396 0.000 0.860 375 R HN 0.767 nan 8.270 nan 0.000 0.473 376 W N -0.311 120.988 121.300 -0.002 0.000 2.862 376 W HA 0.258 4.903 4.660 -0.025 0.000 0.426 376 W C -0.771 175.779 176.519 0.052 0.000 0.950 376 W CA -0.891 56.236 57.345 -0.364 0.000 2.150 376 W CB 0.313 29.482 29.460 -0.485 0.000 1.161 376 W HN -0.034 nan 8.180 nan 0.000 0.696 377 Y N 1.202 121.678 120.300 0.293 0.000 2.332 377 Y HA 0.517 5.052 4.550 -0.025 0.000 0.326 377 Y C -0.189 175.919 175.900 0.346 0.000 0.978 377 Y CA -1.450 56.830 58.100 0.300 0.000 1.205 377 Y CB 1.171 39.729 38.460 0.163 0.000 1.131 377 Y HN -0.249 nan 8.280 nan 0.000 0.462 378 S N 6.870 122.543 115.700 -0.046 0.000 2.499 378 S HA 0.535 4.990 4.470 -0.025 0.000 0.279 378 S C -0.067 174.414 174.600 -0.197 0.000 1.219 378 S CA -0.872 57.279 58.200 -0.082 0.000 1.062 378 S CB 0.148 63.297 63.200 -0.085 0.000 0.978 378 S HN 0.641 nan 8.310 nan 0.000 0.489 379 M N 3.904 123.441 119.600 -0.105 0.000 2.207 379 M HA 0.189 4.655 4.480 -0.025 0.000 0.311 379 M C 1.345 177.493 176.300 -0.255 0.000 1.127 379 M CA 0.368 55.608 55.300 -0.100 0.000 1.181 379 M CB -0.033 32.541 32.600 -0.043 0.000 1.409 379 M HN 0.795 nan 8.290 nan 0.000 0.461 380 K N 0.735 120.790 120.400 -0.576 0.000 2.242 380 K HA 0.103 4.408 4.320 -0.025 0.000 0.200 380 K C -0.123 176.225 176.600 -0.420 0.000 1.050 380 K CA 0.913 56.568 56.287 -1.052 0.000 0.981 380 K CB 0.674 32.104 32.500 -1.783 0.000 0.795 380 K HN 0.510 nan 8.250 nan 0.000 0.477 381 K N 0.816 121.040 120.400 -0.295 0.000 2.482 381 K HA 0.274 4.579 4.320 -0.025 0.000 0.251 381 K C -1.556 174.935 176.600 -0.182 0.000 0.936 381 K CA -0.575 55.597 56.287 -0.192 0.000 0.791 381 K CB 2.409 34.790 32.500 -0.199 0.000 1.213 381 K HN -0.124 nan 8.250 nan 0.000 0.428 382 T N 0.773 115.225 114.554 -0.170 0.000 2.893 382 T HA 0.483 4.818 4.350 -0.025 0.000 0.293 382 T C -1.100 173.467 174.700 -0.222 0.000 1.027 382 T CA -0.659 61.322 62.100 -0.198 0.000 0.988 382 T CB 1.841 70.609 68.868 -0.168 0.000 1.043 382 T HN 0.611 nan 8.240 nan 0.000 0.461 383 T N 2.457 116.852 114.554 -0.264 0.000 3.295 383 T HA 0.582 4.917 4.350 -0.025 0.000 0.331 383 T C -1.566 172.921 174.700 -0.355 0.000 1.142 383 T CA -0.699 61.220 62.100 -0.301 0.000 1.078 383 T CB 0.634 69.331 68.868 -0.285 0.000 1.150 383 T HN 0.513 nan 8.240 nan 0.000 0.465 384 M N 5.505 124.835 119.600 -0.450 0.000 2.085 384 M HA 0.487 4.952 4.480 -0.025 0.000 0.309 384 M C -0.512 175.306 176.300 -0.805 0.000 0.947 384 M CA -0.738 54.172 55.300 -0.650 0.000 0.918 384 M CB 1.854 33.969 32.600 -0.809 0.000 1.504 384 M HN 0.630 nan 8.290 nan 0.000 0.420 385 K N 4.101 124.229 120.400 -0.453 0.000 2.435 385 K HA 0.908 5.213 4.320 -0.025 0.000 0.251 385 K C -1.122 175.587 176.600 0.182 0.000 0.954 385 K CA -0.928 55.289 56.287 -0.116 0.000 0.820 385 K CB 2.542 35.029 32.500 -0.023 0.000 1.292 385 K HN 0.777 nan 8.250 nan 0.000 0.436 386 I N -0.844 119.966 120.570 0.400 0.000 2.846 386 I HA 0.741 4.897 4.170 -0.025 0.000 0.307 386 I C -0.906 175.463 176.117 0.420 0.000 1.053 386 I CA -1.300 60.287 61.300 0.479 0.000 1.050 386 I CB 1.959 40.263 38.000 0.507 0.000 1.239 386 I HN 0.852 nan 8.210 nan 0.000 0.439 387 I N 2.548 123.215 120.570 0.162 0.000 2.882 387 I HA 0.453 4.608 4.170 -0.025 0.000 0.298 387 I C -2.827 172.856 176.117 -0.724 0.000 1.462 387 I CA -2.059 59.014 61.300 -0.380 0.000 1.000 387 I CB 3.219 40.538 38.000 -1.134 0.000 1.340 387 I HN 0.409 nan 8.210 nan 0.000 0.462 388 P HA 0.033 nan 4.420 nan 0.000 0.264 388 P C 0.071 177.137 177.300 -0.390 0.000 1.193 388 P CA 0.227 62.816 63.100 -0.851 0.000 0.763 388 P CB 0.228 31.610 31.700 -0.531 0.000 0.810 389 F N 5.318 125.059 119.950 -0.348 0.000 2.091 389 F HA -0.295 4.217 4.527 -0.025 0.000 0.299 389 F C 2.030 177.742 175.800 -0.147 0.000 1.103 389 F CA 2.169 60.066 58.000 -0.171 0.000 1.228 389 F CB -0.727 38.238 39.000 -0.059 0.000 0.984 389 F HN 0.384 nan 8.300 nan 0.000 0.477 390 N N 0.649 119.236 118.700 -0.189 0.000 2.334 390 N HA -0.275 4.450 4.740 -0.025 0.000 0.187 390 N C 1.853 177.189 175.510 -0.291 0.000 1.016 390 N CA 1.515 54.412 53.050 -0.255 0.000 0.879 390 N CB -0.711 37.701 38.487 -0.125 0.000 0.965 390 N HN 0.289 nan 8.380 nan 0.000 0.438 391 R N 0.030 120.348 120.500 -0.303 0.000 2.193 391 R HA 0.193 4.518 4.340 -0.025 0.000 0.213 391 R C 0.141 176.260 176.300 -0.301 0.000 1.055 391 R CA 0.006 55.927 56.100 -0.298 0.000 0.995 391 R CB -0.478 29.607 30.300 -0.359 0.000 0.893 391 R HN 0.221 nan 8.270 nan 0.000 0.459 392 L N 2.348 123.363 121.223 -0.347 0.000 2.363 392 L HA 0.178 4.503 4.340 -0.025 0.000 0.286 392 L C -0.633 176.075 176.870 -0.269 0.000 1.106 392 L CA 0.699 55.383 54.840 -0.261 0.000 0.859 392 L CB 0.032 41.969 42.059 -0.203 0.000 1.223 392 L HN 0.273 nan 8.230 nan 0.000 0.446 393 T N 5.449 119.903 114.554 -0.166 0.000 3.151 393 T HA -0.259 4.076 4.350 -0.025 0.000 0.438 393 T C 0.586 175.176 174.700 -0.182 0.000 0.772 393 T CA 1.007 63.025 62.100 -0.137 0.000 2.200 393 T CB -1.923 66.890 68.868 -0.091 0.000 1.653 393 T HN 0.832 nan 8.240 nan 0.000 0.581 394 I N 0.000 120.452 120.570 -0.196 0.000 2.984 394 I HA 0.000 4.155 4.170 -0.025 0.000 0.288 394 I CA 0.000 61.183 61.300 -0.194 0.000 1.566 394 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494