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 1re4_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 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 0.000 175.913 175.900 0.021 0.000 1.272 96 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 96 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 97 E N 0.605 120.674 120.200 -0.218 0.000 7.068 97 E HA 0.091 4.424 4.350 -0.028 0.000 0.216 97 E C -0.097 176.205 176.600 -0.496 0.000 1.080 97 E CA 0.763 57.003 56.400 -0.267 0.000 1.549 97 E CB -0.766 28.804 29.700 -0.218 0.000 0.929 97 E HN 0.825 nan 8.360 nan 0.000 0.281 98 A N 2.870 125.568 122.820 -0.203 0.000 2.274 98 A HA 0.667 4.970 4.320 -0.028 0.000 0.297 98 A C 0.460 177.968 177.584 -0.127 0.000 1.191 98 A CA 0.220 52.173 52.037 -0.141 0.000 0.889 98 A CB 1.244 20.265 19.000 0.037 0.000 1.294 98 A HN 0.562 nan 8.150 nan 0.000 0.506 99 S N -1.232 114.409 115.700 -0.098 0.000 2.599 99 S HA -0.003 4.450 4.470 -0.028 0.000 0.303 99 S C 0.897 175.306 174.600 -0.317 0.000 1.267 99 S CA 0.022 58.134 58.200 -0.147 0.000 1.055 99 S CB -0.492 62.657 63.200 -0.085 0.000 0.790 99 S HN 0.403 nan 8.310 nan 0.000 0.500 100 I N 5.077 125.412 120.570 -0.392 0.000 3.444 100 I HA -0.040 4.113 4.170 -0.028 0.000 0.287 100 I C 1.115 176.965 176.117 -0.445 0.000 1.302 100 I CA 0.494 61.381 61.300 -0.689 0.000 1.368 100 I CB -0.278 37.508 38.000 -0.356 0.000 1.048 100 I HN 0.615 nan 8.210 nan 0.000 0.487 101 L N -0.598 120.474 121.223 -0.251 0.000 2.554 101 L HA 0.064 4.387 4.340 -0.028 0.000 0.225 101 L C 2.119 178.952 176.870 -0.060 0.000 1.104 101 L CA 0.421 55.191 54.840 -0.117 0.000 0.866 101 L CB -0.301 41.714 42.059 -0.074 0.000 1.047 101 L HN 0.124 nan 8.230 nan 0.000 0.468 102 T N -2.077 112.440 114.554 -0.063 0.000 2.978 102 T HA -0.067 4.266 4.350 -0.028 0.000 0.262 102 T C 1.619 176.391 174.700 0.119 0.000 1.063 102 T CA 0.653 62.769 62.100 0.027 0.000 1.140 102 T CB -0.237 68.657 68.868 0.043 0.000 0.886 102 T HN 0.393 nan 8.240 nan 0.000 0.470 103 H N 1.071 120.139 119.070 -0.003 0.000 2.407 103 H HA -0.172 4.368 4.556 -0.028 0.000 0.293 103 H C 1.923 177.259 175.328 0.013 0.000 1.122 103 H CA 1.305 57.355 56.048 0.003 0.000 1.232 103 H CB -0.065 29.694 29.762 -0.004 0.000 1.361 103 H HN 0.301 nan 8.280 nan 0.000 0.498 104 D N -0.564 119.919 120.400 0.137 0.000 2.219 104 D HA -0.112 4.511 4.640 -0.028 0.000 0.205 104 D C 2.324 178.668 176.300 0.074 0.000 0.970 104 D CA 1.379 55.429 54.000 0.083 0.000 0.851 104 D CB 0.059 40.891 40.800 0.053 0.000 0.943 104 D HN 0.394 nan 8.370 nan 0.000 0.488 105 S N -1.433 114.312 115.700 0.075 0.000 2.387 105 S HA -0.040 4.413 4.470 -0.028 0.000 0.221 105 S C 2.039 176.701 174.600 0.105 0.000 1.041 105 S CA 0.698 58.942 58.200 0.073 0.000 0.959 105 S CB -0.217 63.009 63.200 0.044 0.000 0.843 105 S HN 0.077 nan 8.310 nan 0.000 0.488 106 S N 1.521 117.278 115.700 0.094 0.000 2.359 106 S HA -0.077 4.376 4.470 -0.028 0.000 0.224 106 S C 1.842 176.531 174.600 0.148 0.000 1.035 106 S CA 1.248 59.514 58.200 0.110 0.000 1.018 106 S CB -0.725 62.524 63.200 0.082 0.000 0.876 106 S HN 0.531 nan 8.310 nan 0.000 0.448 107 I N 1.960 122.586 120.570 0.093 0.000 2.179 107 I HA -0.109 4.045 4.170 -0.028 0.000 0.242 107 I C 2.399 178.561 176.117 0.075 0.000 1.088 107 I CA 1.697 63.032 61.300 0.059 0.000 1.357 107 I CB -0.950 37.069 38.000 0.032 0.000 1.051 107 I HN 0.379 nan 8.210 nan 0.000 0.409 108 R N -0.551 120.004 120.500 0.091 0.000 2.328 108 R HA -0.233 4.091 4.340 -0.028 0.000 0.207 108 R C 2.148 178.526 176.300 0.129 0.000 1.056 108 R CA 1.072 57.225 56.100 0.087 0.000 1.016 108 R CB -0.365 29.983 30.300 0.080 0.000 0.872 108 R HN 0.488 nan 8.270 nan 0.000 0.471 109 Y N 0.487 120.802 120.300 0.024 0.000 2.262 109 Y HA 0.025 4.564 4.550 -0.018 0.000 0.295 109 Y C 1.704 177.625 175.900 0.036 0.000 1.121 109 Y CA 1.037 59.154 58.100 0.029 0.000 1.144 109 Y CB -0.186 38.289 38.460 0.025 0.000 1.043 109 Y HN -0.052 nan 8.280 nan 0.000 0.528 110 L N 0.346 121.558 121.223 -0.018 0.000 2.349 110 L HA -0.250 4.073 4.340 -0.028 0.000 0.220 110 L C 2.064 178.893 176.870 -0.067 0.000 1.130 110 L CA 1.412 56.191 54.840 -0.102 0.000 0.791 110 L CB -0.534 41.523 42.059 -0.004 0.000 0.918 110 L HN 0.408 nan 8.230 nan 0.000 0.444 111 Q N -0.229 119.555 119.800 -0.027 0.000 2.137 111 Q HA -0.143 4.181 4.340 -0.028 0.000 0.198 111 Q C 1.997 178.023 176.000 0.044 0.000 0.960 111 Q CA 0.968 56.801 55.803 0.050 0.000 0.847 111 Q CB 0.076 28.837 28.738 0.038 0.000 0.915 111 Q HN 0.538 nan 8.270 nan 0.000 0.448 112 E N 1.019 121.184 120.200 -0.057 0.000 2.110 112 E HA -0.164 4.169 4.350 -0.028 0.000 0.193 112 E C 1.839 178.364 176.600 -0.125 0.000 0.988 112 E CA 1.228 57.581 56.400 -0.079 0.000 0.804 112 E CB -0.208 29.439 29.700 -0.088 0.000 0.745 112 E HN 0.517 nan 8.360 nan 0.000 0.458 113 I N -1.649 118.787 120.570 -0.222 0.000 3.812 113 I HA 0.062 4.215 4.170 -0.028 0.000 0.320 113 I C 1.720 177.796 176.117 -0.069 0.000 1.276 113 I CA 0.110 61.299 61.300 -0.185 0.000 1.164 113 I CB 0.025 37.851 38.000 -0.290 0.000 1.009 113 I HN -0.020 nan 8.210 nan 0.000 0.431 114 Y N 2.138 122.363 120.300 -0.124 0.000 2.314 114 Y HA 0.172 4.716 4.550 -0.009 0.000 0.294 114 Y C 1.840 177.704 175.900 -0.059 0.000 1.139 114 Y CA 1.137 59.189 58.100 -0.080 0.000 1.162 114 Y CB -0.331 38.089 38.460 -0.068 0.000 1.121 114 Y HN 0.077 nan 8.280 nan 0.000 0.529 115 N N 0.000 118.539 118.700 -0.269 0.000 2.188 115 N HA -0.165 4.558 4.740 -0.028 0.000 0.184 115 N C 2.071 177.440 175.510 -0.236 0.000 1.018 115 N CA 1.458 54.322 53.050 -0.311 0.000 0.858 115 N CB -0.467 37.977 38.487 -0.071 0.000 0.989 115 N HN 0.424 nan 8.380 nan 0.000 0.426 116 S N 0.753 116.358 115.700 -0.158 0.000 2.353 116 S HA -0.162 4.291 4.470 -0.028 0.000 0.222 116 S C 1.697 176.212 174.600 -0.141 0.000 1.035 116 S CA 1.427 59.556 58.200 -0.118 0.000 1.025 116 S CB -0.527 62.618 63.200 -0.091 0.000 0.902 116 S HN 0.348 nan 8.310 nan 0.000 0.440 117 N N 1.138 119.735 118.700 -0.172 0.000 2.061 117 N HA -0.139 4.584 4.740 -0.028 0.000 0.193 117 N C 1.627 177.024 175.510 -0.189 0.000 1.030 117 N CA 1.557 54.512 53.050 -0.160 0.000 0.856 117 N CB -0.343 38.054 38.487 -0.150 0.000 1.023 117 N HN 0.502 nan 8.380 nan 0.000 0.424 118 N N 0.991 119.508 118.700 -0.305 0.000 2.166 118 N HA -0.183 4.541 4.740 -0.028 0.000 0.186 118 N C 1.809 177.226 175.510 -0.156 0.000 1.019 118 N CA 0.928 53.824 53.050 -0.256 0.000 0.856 118 N CB -0.342 37.931 38.487 -0.358 0.000 0.993 118 N HN 0.349 nan 8.380 nan 0.000 0.426 119 Q N 1.818 121.531 119.800 -0.144 0.000 1.967 119 Q HA -0.066 4.257 4.340 -0.028 0.000 0.202 119 Q C 1.669 177.625 176.000 -0.073 0.000 0.985 119 Q CA 1.742 57.489 55.803 -0.093 0.000 0.839 119 Q CB -0.181 28.509 28.738 -0.080 0.000 0.906 119 Q HN 0.222 nan 8.270 nan 0.000 0.423 120 K N -0.087 120.269 120.400 -0.072 0.000 2.074 120 K HA -0.154 4.149 4.320 -0.028 0.000 0.209 120 K C 2.147 178.717 176.600 -0.050 0.000 1.048 120 K CA 1.671 57.926 56.287 -0.054 0.000 0.926 120 K CB -0.388 32.081 32.500 -0.051 0.000 0.713 120 K HN 0.317 nan 8.250 nan 0.000 0.444 121 I N 0.733 121.266 120.570 -0.062 0.000 2.335 121 I HA -0.269 3.884 4.170 -0.028 0.000 0.251 121 I C 2.148 178.240 176.117 -0.042 0.000 1.129 121 I CA 0.990 62.259 61.300 -0.051 0.000 1.402 121 I CB -0.270 37.693 38.000 -0.061 0.000 1.069 121 I HN -0.036 nan 8.210 nan 0.000 0.424 122 V N 1.197 121.082 119.914 -0.047 0.000 2.307 122 V HA -0.230 3.873 4.120 -0.028 0.000 0.245 122 V C 2.123 178.200 176.094 -0.029 0.000 1.045 122 V CA 1.829 64.107 62.300 -0.037 0.000 1.024 122 V CB -0.813 30.987 31.823 -0.039 0.000 0.651 122 V HN 0.464 nan 8.190 nan 0.000 0.449 123 N N 0.400 119.082 118.700 -0.030 0.000 2.166 123 N HA -0.145 4.578 4.740 -0.028 0.000 0.186 123 N C 1.735 177.233 175.510 -0.021 0.000 1.019 123 N CA 1.232 54.268 53.050 -0.024 0.000 0.856 123 N CB -0.501 37.972 38.487 -0.024 0.000 0.993 123 N HN 0.360 nan 8.380 nan 0.000 0.426 124 L N 1.890 123.100 121.223 -0.023 0.000 2.012 124 L HA -0.120 4.203 4.340 -0.028 0.000 0.210 124 L C 1.926 178.786 176.870 -0.017 0.000 1.073 124 L CA 1.773 56.601 54.840 -0.019 0.000 0.748 124 L CB -0.560 41.486 42.059 -0.021 0.000 0.891 124 L HN -0.005 nan 8.230 nan 0.000 0.431 125 K N -0.483 119.906 120.400 -0.018 0.000 2.103 125 K HA -0.196 4.107 4.320 -0.028 0.000 0.207 125 K C 1.912 178.504 176.600 -0.013 0.000 1.048 125 K CA 1.849 58.127 56.287 -0.015 0.000 0.930 125 K CB -0.203 32.287 32.500 -0.016 0.000 0.716 125 K HN 0.531 nan 8.250 nan 0.000 0.444 126 E N 0.911 121.103 120.200 -0.014 0.000 2.051 126 E HA -0.173 4.160 4.350 -0.028 0.000 0.192 126 E C 1.955 178.549 176.600 -0.011 0.000 0.991 126 E CA 0.998 57.390 56.400 -0.012 0.000 0.799 126 E CB -0.007 29.685 29.700 -0.013 0.000 0.748 126 E HN 0.222 nan 8.360 nan 0.000 0.449 127 K N 0.696 121.089 120.400 -0.012 0.000 2.113 127 K HA -0.144 4.159 4.320 -0.028 0.000 0.208 127 K C 2.257 178.851 176.600 -0.009 0.000 1.047 127 K CA 1.175 57.456 56.287 -0.010 0.000 0.928 127 K CB -0.242 32.252 32.500 -0.011 0.000 0.716 127 K HN 0.048 nan 8.250 nan 0.000 0.446 128 V N 1.314 121.222 119.914 -0.010 0.000 2.427 128 V HA -0.216 3.887 4.120 -0.028 0.000 0.248 128 V C 2.443 178.532 176.094 -0.008 0.000 1.051 128 V CA 1.814 64.109 62.300 -0.008 0.000 1.048 128 V CB -0.687 31.131 31.823 -0.009 0.000 0.666 128 V HN 0.316 nan 8.190 nan 0.000 0.456 129 A N -0.607 122.208 122.820 -0.008 0.000 1.908 129 A HA -0.305 3.998 4.320 -0.028 0.000 0.218 129 A C 2.196 179.776 177.584 -0.007 0.000 1.181 129 A CA 2.027 54.059 52.037 -0.007 0.000 0.627 129 A CB -0.498 18.498 19.000 -0.007 0.000 0.818 129 A HN 0.611 nan 8.150 nan 0.000 0.445 130 Q N -1.259 118.537 119.800 -0.007 0.000 2.124 130 Q HA -0.150 4.173 4.340 -0.028 0.000 0.202 130 Q C 2.085 178.081 176.000 -0.006 0.000 0.977 130 Q CA 1.412 57.211 55.803 -0.006 0.000 0.850 130 Q CB -0.299 28.435 28.738 -0.007 0.000 0.901 130 Q HN 0.621 nan 8.270 nan 0.000 0.429 131 L N 1.009 122.228 121.223 -0.006 0.000 2.056 131 L HA -0.163 4.160 4.340 -0.028 0.000 0.207 131 L C 2.155 179.022 176.870 -0.005 0.000 1.078 131 L CA 1.810 56.647 54.840 -0.006 0.000 0.749 131 L CB -0.375 41.681 42.059 -0.006 0.000 0.901 131 L HN 0.165 nan 8.230 nan 0.000 0.433 132 E N -0.536 119.660 120.200 -0.005 0.000 2.118 132 E HA -0.266 4.068 4.350 -0.028 0.000 0.195 132 E C 2.041 178.638 176.600 -0.005 0.000 0.992 132 E CA 1.135 57.532 56.400 -0.005 0.000 0.804 132 E CB -0.109 29.588 29.700 -0.005 0.000 0.741 132 E HN 0.657 nan 8.360 nan 0.000 0.458 133 A N 0.715 123.532 122.820 -0.005 0.000 1.902 133 A HA -0.156 4.147 4.320 -0.028 0.000 0.217 133 A C 2.054 179.635 177.584 -0.005 0.000 1.181 133 A CA 1.005 53.039 52.037 -0.005 0.000 0.623 133 A CB -0.285 18.712 19.000 -0.005 0.000 0.818 133 A HN 0.191 nan 8.150 nan 0.000 0.443 134 Q N -1.036 118.760 119.800 -0.005 0.000 2.466 134 Q HA 0.028 4.351 4.340 -0.028 0.000 0.210 134 Q C -0.006 175.991 176.000 -0.005 0.000 0.961 134 Q CA 0.373 56.173 55.803 -0.005 0.000 0.953 134 Q CB -0.277 28.458 28.738 -0.005 0.000 1.011 134 Q HN 0.663 nan 8.270 nan 0.000 0.516 135 C N 0.385 119.682 119.300 -0.005 0.000 2.994 135 C HA 0.297 4.741 4.460 -0.028 0.000 0.250 135 C C 1.358 176.346 174.990 -0.004 0.000 1.814 135 C CA -0.602 58.413 59.018 -0.005 0.000 1.730 135 C CB 0.120 27.858 27.740 -0.004 0.000 3.258 135 C HN 0.316 nan 8.230 nan 0.000 0.472 136 Q N 0.574 120.371 119.800 -0.005 0.000 2.396 136 Q HA 0.147 4.470 4.340 -0.028 0.000 0.220 136 Q C 0.676 176.673 176.000 -0.005 0.000 0.900 136 Q CA 0.550 56.351 55.803 -0.004 0.000 0.925 136 Q CB 0.370 29.106 28.738 -0.004 0.000 1.065 136 Q HN 0.679 nan 8.270 nan 0.000 0.535 137 E N 2.493 122.689 120.200 -0.005 0.000 2.408 137 E HA 0.210 4.543 4.350 -0.028 0.000 0.259 137 E C -1.924 174.672 176.600 -0.006 0.000 1.110 137 E CA -1.091 55.305 56.400 -0.006 0.000 0.929 137 E CB -0.054 29.642 29.700 -0.007 0.000 0.971 137 E HN 0.081 nan 8.360 nan 0.000 0.438 138 P HA 0.241 nan 4.420 nan 0.000 0.283 138 P C -0.706 176.589 177.300 -0.008 0.000 1.271 138 P CA -0.655 62.441 63.100 -0.006 0.000 0.841 138 P CB 0.645 32.342 31.700 -0.006 0.000 1.122 139 C N 0.980 120.275 119.300 -0.008 0.000 2.665 139 C HA 0.142 4.585 4.460 -0.028 0.000 0.416 139 C C 0.931 175.914 174.990 -0.012 0.000 1.305 139 C CA -0.007 59.005 59.018 -0.010 0.000 1.903 139 C CB -1.154 26.581 27.740 -0.009 0.000 2.704 139 C HN 0.451 nan 8.230 nan 0.000 0.629 140 K N 2.360 122.752 120.400 -0.014 0.000 2.339 140 K HA 0.142 4.445 4.320 -0.028 0.000 0.286 140 K C -0.267 176.321 176.600 -0.020 0.000 1.050 140 K CA 0.374 56.651 56.287 -0.017 0.000 0.956 140 K CB 0.203 32.692 32.500 -0.018 0.000 0.990 140 K HN 0.635 nan 8.250 nan 0.000 0.475 141 D N 2.748 123.134 120.400 -0.023 0.000 2.280 141 D HA 0.037 4.660 4.640 -0.028 0.000 0.243 141 D C 0.718 176.999 176.300 -0.032 0.000 1.129 141 D CA -0.039 53.946 54.000 -0.025 0.000 0.848 141 D CB 1.393 42.178 40.800 -0.025 0.000 1.107 141 D HN 0.732 nan 8.370 nan 0.000 0.471 142 T N 0.503 115.040 114.554 -0.029 0.000 2.746 142 T HA -0.144 4.189 4.350 -0.028 0.000 0.267 142 T C 1.288 175.965 174.700 -0.039 0.000 1.039 142 T CA 0.627 62.709 62.100 -0.030 0.000 1.142 142 T CB -0.290 68.564 68.868 -0.023 0.000 0.866 142 T HN 0.193 nan 8.240 nan 0.000 0.444 143 V N 2.926 122.817 119.914 -0.037 0.000 2.415 143 V HA 0.337 4.440 4.120 -0.028 0.000 0.267 143 V C -0.505 175.550 176.094 -0.066 0.000 1.042 143 V CA -0.484 61.790 62.300 -0.044 0.000 1.000 143 V CB -0.051 31.752 31.823 -0.033 0.000 1.015 143 V HN 0.576 nan 8.190 nan 0.000 0.478 144 Q N 5.685 125.424 119.800 -0.102 0.000 2.416 144 Q HA 0.655 4.978 4.340 -0.028 0.000 0.279 144 Q C -1.118 174.757 176.000 -0.208 0.000 1.101 144 Q CA -0.924 54.791 55.803 -0.147 0.000 0.830 144 Q CB 3.063 31.693 28.738 -0.181 0.000 1.402 144 Q HN 0.752 nan 8.270 nan 0.000 0.445 145 I N 0.939 121.377 120.570 -0.220 0.000 2.474 145 I HA 0.295 4.448 4.170 -0.028 0.000 0.294 145 I C -0.621 175.321 176.117 -0.293 0.000 1.005 145 I CA -0.876 60.276 61.300 -0.247 0.000 1.113 145 I CB 1.347 39.218 38.000 -0.216 0.000 1.289 145 I HN 0.529 nan 8.210 nan 0.000 0.436 146 H N 2.868 121.704 119.070 -0.389 0.000 2.679 146 H HA 0.083 4.623 4.556 -0.028 0.000 0.369 146 H C 0.017 175.286 175.328 -0.098 0.000 1.178 146 H CA -0.113 55.755 56.048 -0.301 0.000 1.419 146 H CB 0.643 30.061 29.762 -0.573 0.000 1.458 146 H HN 0.550 nan 8.280 nan 0.000 0.605 147 D N 0.843 121.300 120.400 0.096 0.000 2.183 147 D HA 0.015 4.638 4.640 -0.028 0.000 0.205 147 D C -0.024 176.374 176.300 0.162 0.000 0.962 147 D CA 0.245 54.315 54.000 0.116 0.000 0.849 147 D CB -0.120 40.722 40.800 0.071 0.000 0.978 147 D HN 0.325 nan 8.370 nan 0.000 0.488 148 I N 1.261 121.947 120.570 0.193 0.000 2.919 148 I HA -0.029 4.124 4.170 -0.028 0.000 0.299 148 I C 0.858 177.108 176.117 0.222 0.000 1.221 148 I CA 0.750 62.164 61.300 0.190 0.000 1.424 148 I CB -0.228 37.900 38.000 0.213 0.000 1.358 148 I HN -0.077 nan 8.210 nan 0.000 0.551 149 T N 3.561 118.191 114.554 0.127 0.000 2.910 149 T HA 0.948 5.281 4.350 -0.028 0.000 0.287 149 T C -0.226 174.488 174.700 0.024 0.000 1.050 149 T CA -0.041 62.120 62.100 0.101 0.000 1.011 149 T CB 1.594 70.513 68.868 0.087 0.000 1.195 149 T HN 0.931 nan 8.240 nan 0.000 0.540 150 G N 0.536 109.332 108.800 -0.008 0.000 2.349 150 G HA2 0.284 4.227 3.960 -0.028 0.000 0.294 150 G HA3 0.284 4.227 3.960 -0.028 0.000 0.294 150 G C -0.140 174.728 174.900 -0.053 0.000 1.380 150 G CA -0.519 44.559 45.100 -0.035 0.000 0.811 150 G HN 0.659 nan 8.290 nan 0.000 0.519 151 K N -0.468 119.908 120.400 -0.041 0.000 2.211 151 K HA 0.116 4.419 4.320 -0.028 0.000 0.203 151 K C 0.318 176.896 176.600 -0.036 0.000 1.050 151 K CA 1.801 58.069 56.287 -0.032 0.000 0.945 151 K CB -0.087 32.412 32.500 -0.002 0.000 0.732 151 K HN 0.698 nan 8.250 nan 0.000 0.451 152 D N -3.470 116.908 120.400 -0.037 0.000 2.725 152 D HA 0.081 4.704 4.640 -0.028 0.000 0.292 152 D C 0.308 176.561 176.300 -0.078 0.000 1.288 152 D CA -0.776 53.211 54.000 -0.021 0.000 0.784 152 D CB 0.200 41.062 40.800 0.103 0.000 1.308 152 D HN -0.206 nan 8.370 nan 0.000 0.429 153 c N -0.749 117.800 118.600 -0.085 0.000 2.413 153 c HA -0.116 4.437 4.570 -0.028 0.000 0.277 153 c C 2.400 176.373 174.090 -0.195 0.000 1.265 153 c CA 1.465 57.680 56.329 -0.189 0.000 1.752 153 c CB -1.060 41.363 42.510 -0.146 0.000 1.998 153 c HN 0.694 nan 8.230 nan 0.000 0.489 154 Q N 1.469 121.184 119.800 -0.142 0.000 2.020 154 Q HA -0.164 4.159 4.340 -0.028 0.000 0.202 154 Q C 1.968 177.883 176.000 -0.143 0.000 0.982 154 Q CA 2.041 57.742 55.803 -0.171 0.000 0.838 154 Q CB -0.758 27.862 28.738 -0.197 0.000 0.899 154 Q HN 0.623 nan 8.270 nan 0.000 0.423 155 D N -0.413 119.925 120.400 -0.104 0.000 2.149 155 D HA -0.204 4.419 4.640 -0.028 0.000 0.194 155 D C 1.878 178.116 176.300 -0.103 0.000 1.001 155 D CA 1.565 55.515 54.000 -0.084 0.000 0.849 155 D CB -0.129 40.638 40.800 -0.054 0.000 0.939 155 D HN 0.419 nan 8.370 nan 0.000 0.449 156 I N 0.753 121.235 120.570 -0.146 0.000 2.163 156 I HA -0.236 3.917 4.170 -0.028 0.000 0.240 156 I C 2.731 178.733 176.117 -0.190 0.000 1.081 156 I CA 0.982 62.172 61.300 -0.183 0.000 1.353 156 I CB -0.367 37.438 38.000 -0.325 0.000 1.054 156 I HN -0.021 nan 8.210 nan 0.000 0.407 157 A N 1.271 123.955 122.820 -0.227 0.000 1.917 157 A HA -0.260 4.043 4.320 -0.028 0.000 0.219 157 A C 2.027 179.537 177.584 -0.123 0.000 1.182 157 A CA 2.176 54.102 52.037 -0.185 0.000 0.633 157 A CB -0.832 18.059 19.000 -0.181 0.000 0.819 157 A HN 0.481 nan 8.150 nan 0.000 0.448 158 N N -0.005 118.627 118.700 -0.114 0.000 2.120 158 N HA -0.135 4.588 4.740 -0.028 0.000 0.188 158 N C 1.504 176.975 175.510 -0.065 0.000 1.024 158 N CA 1.462 54.461 53.050 -0.085 0.000 0.852 158 N CB -0.371 38.066 38.487 -0.083 0.000 1.003 158 N HN 0.572 nan 8.380 nan 0.000 0.424 159 K N -0.185 120.176 120.400 -0.065 0.000 2.360 159 K HA -0.057 4.246 4.320 -0.028 0.000 0.201 159 K C 1.242 177.825 176.600 -0.028 0.000 1.046 159 K CA 0.988 57.250 56.287 -0.041 0.000 0.945 159 K CB 0.130 32.610 32.500 -0.034 0.000 0.750 159 K HN 0.386 nan 8.250 nan 0.000 0.464 160 G N -0.184 108.593 108.800 -0.038 0.000 3.211 160 G HA2 -0.124 3.819 3.960 -0.028 0.000 0.202 160 G HA3 -0.124 3.819 3.960 -0.028 0.000 0.202 160 G C 0.028 174.919 174.900 -0.015 0.000 1.035 160 G CA -0.261 44.827 45.100 -0.019 0.000 0.846 160 G HN 0.378 nan 8.290 nan 0.000 0.464 161 A N 0.590 123.395 122.820 -0.024 0.000 2.587 161 A HA 0.493 4.796 4.320 -0.028 0.000 0.235 161 A C 1.035 178.594 177.584 -0.043 0.000 1.044 161 A CA 1.591 53.620 52.037 -0.015 0.000 0.754 161 A CB 0.147 19.078 19.000 -0.115 0.000 0.968 161 A HN 0.438 nan 8.150 nan 0.000 0.509 162 K N -0.108 120.287 120.400 -0.008 0.000 2.491 162 K HA 0.077 4.380 4.320 -0.028 0.000 0.211 162 K C 0.292 176.887 176.600 -0.009 0.000 1.210 162 K CA 0.355 56.633 56.287 -0.015 0.000 1.003 162 K CB 0.554 33.055 32.500 0.001 0.000 1.009 162 K HN 0.951 nan 8.250 nan 0.000 0.577 163 Q N -0.109 119.694 119.800 0.005 0.000 2.387 163 Q HA 0.453 4.776 4.340 -0.028 0.000 0.273 163 Q C -0.836 175.162 176.000 -0.004 0.000 1.089 163 Q CA -0.797 55.014 55.803 0.014 0.000 0.824 163 Q CB 1.955 30.725 28.738 0.055 0.000 1.367 163 Q HN -0.232 nan 8.270 nan 0.000 0.443 164 S N 0.229 115.924 115.700 -0.008 0.000 2.569 164 S HA 0.618 5.071 4.470 -0.028 0.000 0.274 164 S C 0.181 174.787 174.600 0.009 0.000 1.353 164 S CA 0.557 58.713 58.200 -0.074 0.000 1.023 164 S CB 0.507 63.694 63.200 -0.022 0.000 0.876 164 S HN 0.939 nan 8.310 nan 0.000 0.540 165 G N 0.092 108.866 108.800 -0.043 0.000 2.339 165 G HA2 0.259 4.202 3.960 -0.028 0.000 0.302 165 G HA3 0.259 4.202 3.960 -0.028 0.000 0.302 165 G C -1.610 173.317 174.900 0.045 0.000 1.425 165 G CA -1.206 43.944 45.100 0.083 0.000 0.899 165 G HN 0.620 nan 8.290 nan 0.000 0.619 166 L N 0.081 121.325 121.223 0.035 0.000 2.397 166 L HA 0.612 4.935 4.340 -0.028 0.000 0.271 166 L C -0.327 176.399 176.870 -0.240 0.000 1.148 166 L CA -0.297 54.531 54.840 -0.020 0.000 0.825 166 L CB 0.407 42.418 42.059 -0.079 0.000 1.117 166 L HN 0.566 nan 8.230 nan 0.000 0.456 167 Y N 0.932 121.133 120.300 -0.164 0.000 2.644 167 Y HA 0.495 5.029 4.550 -0.028 0.000 0.338 167 Y C -0.688 175.052 175.900 -0.265 0.000 1.119 167 Y CA -0.802 57.204 58.100 -0.158 0.000 1.060 167 Y CB 1.620 40.010 38.460 -0.116 0.000 1.294 167 Y HN 0.179 nan 8.280 nan 0.000 0.472 168 F N 3.107 123.118 119.950 0.101 0.000 2.411 168 F HA 0.609 5.118 4.527 -0.028 0.000 0.352 168 F C 0.073 175.809 175.800 -0.107 0.000 1.123 168 F CA -1.196 56.784 58.000 -0.034 0.000 1.044 168 F CB 0.887 39.873 39.000 -0.024 0.000 1.135 168 F HN 0.269 nan 8.300 nan 0.000 0.461 169 I N 0.425 120.942 120.570 -0.088 0.000 2.957 169 I HA 0.665 4.818 4.170 -0.028 0.000 0.310 169 I C -1.087 174.807 176.117 -0.371 0.000 1.063 169 I CA -1.047 60.116 61.300 -0.228 0.000 1.033 169 I CB 2.479 40.299 38.000 -0.301 0.000 1.230 169 I HN 0.471 nan 8.210 nan 0.000 0.447 170 K N 3.854 124.121 120.400 -0.222 0.000 2.790 170 K HA 0.486 4.790 4.320 -0.028 0.000 0.253 170 K C -2.838 173.734 176.600 -0.046 0.000 1.082 170 K CA -1.399 54.809 56.287 -0.130 0.000 1.067 170 K CB 1.649 34.115 32.500 -0.056 0.000 1.284 170 K HN 0.379 nan 8.250 nan 0.000 0.529 171 P HA -0.092 nan 4.420 nan 0.000 0.269 171 P C 0.869 178.185 177.300 0.027 0.000 1.211 171 P CA -0.421 62.694 63.100 0.025 0.000 0.781 171 P CB 0.589 32.326 31.700 0.063 0.000 0.877 172 L N 3.311 124.543 121.223 0.016 0.000 1.997 172 L HA -0.236 4.087 4.340 -0.028 0.000 0.216 172 L C 1.501 178.383 176.870 0.021 0.000 1.074 172 L CA 2.108 56.957 54.840 0.014 0.000 0.763 172 L CB -0.991 41.074 42.059 0.011 0.000 0.890 172 L HN 0.293 nan 8.230 nan 0.000 0.434 173 K N -0.080 120.333 120.400 0.021 0.000 2.487 173 K HA 0.258 4.561 4.320 -0.028 0.000 0.192 173 K C 0.643 177.271 176.600 0.047 0.000 1.027 173 K CA 0.253 56.555 56.287 0.026 0.000 1.054 173 K CB -0.146 32.362 32.500 0.013 0.000 0.824 173 K HN 0.451 nan 8.250 nan 0.000 0.510 174 A N 1.494 124.357 122.820 0.071 0.000 2.371 174 A HA 0.127 4.430 4.320 -0.028 0.000 0.257 174 A C 0.573 178.210 177.584 0.088 0.000 1.089 174 A CA -0.557 51.547 52.037 0.111 0.000 0.794 174 A CB 0.354 19.487 19.000 0.221 0.000 1.029 174 A HN 0.118 nan 8.150 nan 0.000 0.488 175 N N 0.294 119.044 118.700 0.084 0.000 2.085 175 N HA -0.059 4.664 4.740 -0.028 0.000 0.191 175 N C 0.686 176.235 175.510 0.066 0.000 1.058 175 N CA 1.104 54.191 53.050 0.061 0.000 0.849 175 N CB -0.391 38.126 38.487 0.050 0.000 1.038 175 N HN 0.781 nan 8.380 nan 0.000 0.434 176 Q N 1.050 120.904 119.800 0.090 0.000 2.193 176 Q HA 0.165 4.488 4.340 -0.028 0.000 0.246 176 Q C -0.612 175.489 176.000 0.168 0.000 0.959 176 Q CA -0.477 55.380 55.803 0.089 0.000 0.904 176 Q CB 1.104 29.891 28.738 0.082 0.000 1.238 176 Q HN 0.247 nan 8.270 nan 0.000 0.469 177 Q N 1.042 120.897 119.800 0.092 0.000 2.260 177 Q HA 0.575 4.899 4.340 -0.028 0.000 0.238 177 Q C -1.042 175.111 176.000 0.254 0.000 0.948 177 Q CA -0.619 55.226 55.803 0.070 0.000 0.895 177 Q CB 0.889 29.574 28.738 -0.089 0.000 1.218 177 Q HN 0.491 nan 8.270 nan 0.000 0.470 178 F N -1.287 118.782 119.950 0.198 0.000 2.601 178 F HA 0.526 5.036 4.527 -0.028 0.000 0.309 178 F C -1.418 174.545 175.800 0.271 0.000 1.089 178 F CA -1.713 56.431 58.000 0.240 0.000 0.940 178 F CB 0.702 39.759 39.000 0.096 0.000 1.273 178 F HN 0.499 nan 8.300 nan 0.000 0.450 179 L N 3.616 125.006 121.223 0.279 0.000 2.461 179 L HA 0.684 5.007 4.340 -0.028 0.000 0.272 179 L C -0.225 176.646 176.870 0.001 0.000 1.197 179 L CA 0.056 54.819 54.840 -0.129 0.000 0.836 179 L CB 1.082 42.959 42.059 -0.303 0.000 1.105 179 L HN 0.815 nan 8.230 nan 0.000 0.477 180 V N 1.666 121.546 119.914 -0.056 0.000 3.202 180 V HA 0.474 4.577 4.120 -0.028 0.000 0.306 180 V C -1.583 174.550 176.094 0.065 0.000 1.283 180 V CA -1.059 61.257 62.300 0.027 0.000 1.065 180 V CB 1.457 33.322 31.823 0.071 0.000 1.079 180 V HN 0.654 nan 8.190 nan 0.000 0.448 181 Y N 0.908 121.205 120.300 -0.006 0.000 2.342 181 Y HA 0.754 5.287 4.550 -0.028 0.000 0.338 181 Y C -0.202 175.768 175.900 0.116 0.000 0.965 181 Y CA -0.950 57.182 58.100 0.054 0.000 1.159 181 Y CB 0.939 39.435 38.460 0.059 0.000 1.157 181 Y HN 0.960 nan 8.280 nan 0.000 0.486 182 c N 5.801 124.140 118.600 -0.435 0.000 2.350 182 c HA 0.410 4.963 4.570 -0.028 0.000 0.348 182 c C -0.093 173.649 174.090 -0.579 0.000 1.260 182 c CA -0.693 55.399 56.329 -0.394 0.000 1.966 182 c CB 0.552 42.799 42.510 -0.438 0.000 2.380 182 c HN 0.846 nan 8.230 nan 0.000 0.535 183 E N 2.711 122.752 120.200 -0.265 0.000 2.145 183 E HA 0.607 4.941 4.350 -0.028 0.000 0.270 183 E C -1.391 175.199 176.600 -0.015 0.000 0.906 183 E CA -0.289 56.029 56.400 -0.137 0.000 0.761 183 E CB 0.744 30.449 29.700 0.008 0.000 1.116 183 E HN 0.649 nan 8.360 nan 0.000 0.408 184 I N 4.788 125.332 120.570 -0.044 0.000 2.411 184 I HA 0.199 4.352 4.170 -0.028 0.000 0.284 184 I C -0.282 175.841 176.117 0.010 0.000 1.012 184 I CA -0.974 60.313 61.300 -0.023 0.000 1.119 184 I CB 1.299 39.245 38.000 -0.089 0.000 1.261 184 I HN 0.545 nan 8.210 nan 0.000 0.448 185 D N 4.336 124.764 120.400 0.047 0.000 2.447 185 D HA 0.213 4.836 4.640 -0.028 0.000 0.265 185 D C 1.418 177.725 176.300 0.012 0.000 1.250 185 D CA -0.500 53.522 54.000 0.036 0.000 1.046 185 D CB 0.603 41.444 40.800 0.067 0.000 1.095 185 D HN 0.476 nan 8.370 nan 0.000 0.555 186 G N -1.228 107.577 108.800 0.008 0.000 2.422 186 G HA2 -0.193 3.750 3.960 -0.028 0.000 0.218 186 G HA3 -0.193 3.750 3.960 -0.028 0.000 0.218 186 G C 1.297 176.192 174.900 -0.008 0.000 1.140 186 G CA 0.494 45.593 45.100 -0.001 0.000 0.775 186 G HN 0.424 nan 8.290 nan 0.000 0.545 187 S N 0.097 115.795 115.700 -0.003 0.000 2.555 187 S HA 0.273 4.726 4.470 -0.028 0.000 0.230 187 S C 1.696 176.277 174.600 -0.032 0.000 0.978 187 S CA 0.793 58.984 58.200 -0.015 0.000 0.934 187 S CB -0.134 63.062 63.200 -0.008 0.000 0.766 187 S HN 1.295 nan 8.310 nan 0.000 0.533 188 G N 2.528 111.310 108.800 -0.030 0.000 2.248 188 G HA2 -0.197 3.746 3.960 -0.028 0.000 0.252 188 G HA3 -0.197 3.746 3.960 -0.028 0.000 0.252 188 G C -0.570 174.280 174.900 -0.084 0.000 1.085 188 G CA -0.580 44.487 45.100 -0.054 0.000 0.845 188 G HN 0.444 nan 8.290 nan 0.000 0.494 189 N N 0.570 119.231 118.700 -0.065 0.000 2.444 189 N HA 0.512 5.235 4.740 -0.028 0.000 0.262 189 N C 0.477 175.909 175.510 -0.131 0.000 0.974 189 N CA 0.303 53.265 53.050 -0.147 0.000 0.933 189 N CB 1.755 40.158 38.487 -0.140 0.000 1.137 189 N HN 0.460 nan 8.380 nan 0.000 0.498 190 G N 1.804 110.476 108.800 -0.215 0.000 2.448 190 G HA2 0.236 4.179 3.960 -0.028 0.000 0.309 190 G HA3 0.236 4.179 3.960 -0.028 0.000 0.309 190 G C -0.743 174.067 174.900 -0.150 0.000 1.027 190 G CA -0.512 44.488 45.100 -0.167 0.000 1.104 190 G HN 0.471 nan 8.290 nan 0.000 0.428 191 W N 1.933 123.174 121.300 -0.099 0.000 2.335 191 W HA 0.381 5.024 4.660 -0.028 0.000 0.306 191 W C 0.442 176.949 176.519 -0.020 0.000 1.216 191 W CA -0.481 56.840 57.345 -0.041 0.000 1.237 191 W CB 1.366 30.800 29.460 -0.043 0.000 1.243 191 W HN 0.237 nan 8.180 nan 0.000 0.493 192 T N 3.865 118.587 114.554 0.280 0.000 2.747 192 T HA 0.267 4.600 4.350 -0.028 0.000 0.301 192 T C 0.072 174.959 174.700 0.311 0.000 0.952 192 T CA -0.538 61.704 62.100 0.237 0.000 0.983 192 T CB 0.105 69.104 68.868 0.218 0.000 0.930 192 T HN 0.046 nan 8.240 nan 0.000 0.494 193 V N 5.440 125.541 119.914 0.312 0.000 2.583 193 V HA 0.259 4.362 4.120 -0.028 0.000 0.287 193 V C 0.648 176.969 176.094 0.379 0.000 1.051 193 V CA -0.131 62.332 62.300 0.272 0.000 1.010 193 V CB 0.270 32.320 31.823 0.378 0.000 0.988 193 V HN 0.964 nan 8.190 nan 0.000 0.478 194 F N 1.138 121.144 119.950 0.093 0.000 2.767 194 F HA 0.512 5.022 4.527 -0.028 0.000 0.323 194 F C 0.262 175.856 175.800 -0.344 0.000 1.091 194 F CA -0.220 57.773 58.000 -0.012 0.000 1.192 194 F CB 0.373 39.258 39.000 -0.193 0.000 1.056 194 F HN 0.423 nan 8.300 nan 0.000 0.571 195 Q N 2.093 121.509 119.800 -0.640 0.000 2.315 195 Q HA 0.510 4.833 4.340 -0.028 0.000 0.273 195 Q C -1.964 173.692 176.000 -0.574 0.000 1.053 195 Q CA -0.430 55.111 55.803 -0.436 0.000 0.817 195 Q CB 2.794 31.523 28.738 -0.016 0.000 1.326 195 Q HN 0.302 nan 8.270 nan 0.000 0.423 196 K N 2.242 122.342 120.400 -0.500 0.000 2.550 196 K HA 0.548 4.851 4.320 -0.028 0.000 0.252 196 K C -1.688 174.834 176.600 -0.131 0.000 0.943 196 K CA -0.405 55.662 56.287 -0.368 0.000 0.806 196 K CB 1.169 33.372 32.500 -0.494 0.000 1.289 196 K HN 0.466 nan 8.250 nan 0.000 0.435 197 R N 3.730 124.161 120.500 -0.115 0.000 2.744 197 R HA 0.571 4.894 4.340 -0.028 0.000 0.279 197 R C -0.406 175.902 176.300 0.013 0.000 0.977 197 R CA -0.809 55.275 56.100 -0.027 0.000 0.906 197 R CB 1.187 31.437 30.300 -0.083 0.000 1.197 197 R HN 0.634 nan 8.270 nan 0.000 0.463 198 L N -1.829 119.450 121.223 0.093 0.000 5.014 198 L HA 0.315 4.638 4.340 -0.028 0.000 0.507 198 L C 0.162 177.020 176.870 -0.021 0.000 0.848 198 L CA 0.383 55.247 54.840 0.039 0.000 2.035 198 L CB -0.196 41.836 42.059 -0.046 0.000 1.926 198 L HN 0.604 nan 8.230 nan 0.000 0.609 199 D N -1.112 119.101 120.400 -0.311 0.000 2.249 199 D HA 0.363 4.986 4.640 -0.028 0.000 0.371 199 D C 1.442 177.098 176.300 -1.074 0.000 1.055 199 D CA 0.802 54.474 54.000 -0.546 0.000 0.897 199 D CB 0.094 40.763 40.800 -0.218 0.000 1.466 199 D HN 0.517 nan 8.370 nan 0.000 0.516 200 G N 0.513 108.660 108.800 -1.089 0.000 2.143 200 G HA2 -0.333 3.610 3.960 -0.028 0.000 0.249 200 G HA3 -0.333 3.610 3.960 -0.028 0.000 0.249 200 G C 1.228 176.001 174.900 -0.212 0.000 0.981 200 G CA 1.021 45.706 45.100 -0.690 0.000 0.665 200 G HN 0.919 nan 8.290 nan 0.000 0.528 201 S N -1.562 114.055 115.700 -0.139 0.000 2.423 201 S HA 0.295 4.748 4.470 -0.028 0.000 0.231 201 S C 0.993 175.622 174.600 0.049 0.000 1.014 201 S CA 1.097 59.276 58.200 -0.035 0.000 0.965 201 S CB 0.340 63.524 63.200 -0.026 0.000 0.785 201 S HN 0.955 nan 8.310 nan 0.000 0.495 202 V N 3.018 123.013 119.914 0.135 0.000 2.394 202 V HA 0.387 4.490 4.120 -0.028 0.000 0.282 202 V C -0.244 175.990 176.094 0.233 0.000 1.031 202 V CA -0.957 61.451 62.300 0.180 0.000 0.881 202 V CB 1.384 33.359 31.823 0.253 0.000 0.982 202 V HN 0.286 nan 8.190 nan 0.000 0.451 203 D N 2.736 123.177 120.400 0.067 0.000 2.304 203 D HA 0.231 4.854 4.640 -0.028 0.000 0.250 203 D C -0.098 176.169 176.300 -0.054 0.000 1.107 203 D CA -0.075 53.966 54.000 0.069 0.000 0.885 203 D CB 1.149 41.929 40.800 -0.033 0.000 1.192 203 D HN 0.369 nan 8.370 nan 0.000 0.436 204 F N 1.582 121.522 119.950 -0.017 0.000 2.668 204 F HA 0.195 4.705 4.527 -0.028 0.000 0.301 204 F C 1.327 177.143 175.800 0.028 0.000 1.106 204 F CA -0.339 57.664 58.000 0.005 0.000 1.289 204 F CB 0.241 39.373 39.000 0.220 0.000 1.006 204 F HN 0.179 nan 8.300 nan 0.000 0.535 205 K N 2.330 122.779 120.400 0.082 0.000 2.222 205 K HA 0.153 4.457 4.320 -0.028 0.000 0.243 205 K C -0.307 176.330 176.600 0.062 0.000 1.160 205 K CA 0.006 56.368 56.287 0.126 0.000 1.090 205 K CB -0.142 32.397 32.500 0.066 0.000 1.694 205 K HN -0.082 nan 8.250 nan 0.000 0.361 206 K N 1.551 122.017 120.400 0.110 0.000 2.295 206 K HA 0.235 4.538 4.320 -0.028 0.000 0.239 206 K C -0.073 176.740 176.600 0.356 0.000 0.991 206 K CA -0.944 55.344 56.287 0.002 0.000 0.845 206 K CB 1.226 33.303 32.500 -0.705 0.000 1.197 206 K HN 0.529 nan 8.250 nan 0.000 0.441 207 N N -0.987 117.867 118.700 0.256 0.000 2.418 207 N HA 0.058 4.781 4.740 -0.028 0.000 0.283 207 N C 1.024 176.687 175.510 0.255 0.000 1.267 207 N CA -0.598 52.540 53.050 0.147 0.000 0.975 207 N CB 0.243 38.752 38.487 0.038 0.000 1.167 207 N HN 0.706 nan 8.380 nan 0.000 0.581 208 W N 0.257 121.538 121.300 -0.032 0.000 2.315 208 W HA -0.206 4.437 4.660 -0.028 0.000 0.323 208 W C 1.479 178.079 176.519 0.135 0.000 1.233 208 W CA 1.352 58.741 57.345 0.074 0.000 1.267 208 W CB -0.345 29.099 29.460 -0.026 0.000 1.160 208 W HN 0.470 nan 8.180 nan 0.000 0.474 209 I N 0.901 121.587 120.570 0.194 0.000 2.091 209 I HA -0.436 3.717 4.170 -0.028 0.000 0.239 209 I C 2.702 178.833 176.117 0.025 0.000 1.061 209 I CA 2.079 63.428 61.300 0.081 0.000 1.317 209 I CB -0.822 37.248 38.000 0.117 0.000 1.031 209 I HN 0.132 nan 8.210 nan 0.000 0.401 210 Q N -0.435 119.404 119.800 0.065 0.000 2.112 210 Q HA -0.260 4.063 4.340 -0.028 0.000 0.206 210 Q C 2.184 178.276 176.000 0.153 0.000 0.987 210 Q CA 1.936 57.783 55.803 0.073 0.000 0.858 210 Q CB -0.321 28.396 28.738 -0.034 0.000 0.905 210 Q HN 0.511 nan 8.270 nan 0.000 0.420 211 Y N 0.902 121.258 120.300 0.093 0.000 2.421 211 Y HA -0.171 4.362 4.550 -0.028 0.000 0.292 211 Y C 2.342 178.119 175.900 -0.204 0.000 1.136 211 Y CA 1.237 59.360 58.100 0.038 0.000 1.255 211 Y CB 0.063 38.478 38.460 -0.077 0.000 0.991 211 Y HN 0.040 nan 8.280 nan 0.000 0.552 212 K N 0.076 120.342 120.400 -0.224 0.000 2.044 212 K HA -0.121 4.182 4.320 -0.028 0.000 0.204 212 K C 1.582 178.052 176.600 -0.217 0.000 1.049 212 K CA 1.424 57.486 56.287 -0.376 0.000 0.945 212 K CB 0.103 32.417 32.500 -0.309 0.000 0.724 212 K HN 0.093 nan 8.250 nan 0.000 0.440 213 E N 0.243 120.386 120.200 -0.095 0.000 2.170 213 E HA 0.078 4.411 4.350 -0.028 0.000 0.191 213 E C 0.731 177.293 176.600 -0.063 0.000 0.981 213 E CA 0.923 57.279 56.400 -0.073 0.000 0.830 213 E CB 0.233 29.920 29.700 -0.021 0.000 0.775 213 E HN 0.529 nan 8.360 nan 0.000 0.470 214 G N 0.984 109.796 108.800 0.020 0.000 2.650 214 G HA2 0.032 3.975 3.960 -0.028 0.000 0.686 214 G HA3 0.032 3.975 3.960 -0.028 0.000 0.686 214 G C -0.640 174.287 174.900 0.045 0.000 1.205 214 G CA -0.466 44.624 45.100 -0.017 0.000 0.781 214 G HN 0.145 nan 8.290 nan 0.000 0.648 215 F N -0.853 119.082 119.950 -0.024 0.000 2.685 215 F HA 0.956 5.466 4.527 -0.028 0.000 0.315 215 F C 0.808 176.554 175.800 -0.091 0.000 1.126 215 F CA -0.301 57.621 58.000 -0.130 0.000 0.950 215 F CB 1.149 39.999 39.000 -0.250 0.000 1.360 215 F HN 2.470 nan 8.300 nan 0.000 0.469 216 G N 0.630 109.474 108.800 0.072 0.000 2.627 216 G HA2 0.171 4.114 3.960 -0.028 0.000 0.214 216 G HA3 0.171 4.114 3.960 -0.028 0.000 0.214 216 G C -1.969 172.802 174.900 -0.215 0.000 1.331 216 G CA -0.561 44.560 45.100 0.035 0.000 0.891 216 G HN 1.239 nan 8.290 nan 0.000 0.539 217 H N -1.307 117.814 119.070 0.085 0.000 2.747 217 H HA 0.735 5.274 4.556 -0.028 0.000 0.371 217 H C 0.188 175.454 175.328 -0.104 0.000 1.161 217 H CA -0.736 55.304 56.048 -0.012 0.000 1.167 217 H CB 1.556 31.319 29.762 0.001 0.000 1.732 217 H HN 0.540 nan 8.280 nan 0.000 0.544 218 L N 1.855 123.031 121.223 -0.077 0.000 2.309 218 L HA 0.571 4.895 4.340 -0.028 0.000 0.282 218 L C -0.297 176.527 176.870 -0.077 0.000 1.036 218 L CA -0.634 54.075 54.840 -0.220 0.000 0.806 218 L CB 1.330 43.233 42.059 -0.260 0.000 1.220 218 L HN 0.715 nan 8.230 nan 0.000 0.429 219 S N 0.853 116.496 115.700 -0.095 0.000 2.547 219 S HA 0.463 4.916 4.470 -0.028 0.000 0.281 219 S C -2.418 172.182 174.600 0.001 0.000 1.118 219 S CA -1.341 56.830 58.200 -0.049 0.000 0.947 219 S CB 2.197 65.362 63.200 -0.058 0.000 1.053 219 S HN 0.292 nan 8.310 nan 0.000 0.482 220 P HA -0.081 nan 4.420 nan 0.000 0.218 220 P C 1.079 178.514 177.300 0.224 0.000 1.146 220 P CA 1.422 64.628 63.100 0.176 0.000 0.813 220 P CB -0.171 31.581 31.700 0.087 0.000 0.778 221 T N -5.132 109.471 114.554 0.083 0.000 3.251 221 T HA 0.399 4.732 4.350 -0.028 0.000 0.259 221 T C 1.186 175.858 174.700 -0.046 0.000 0.998 221 T CA -0.047 62.090 62.100 0.061 0.000 0.905 221 T CB -1.077 67.805 68.868 0.024 0.000 1.067 221 T HN 0.203 nan 8.240 nan 0.000 0.569 222 G N 2.459 111.084 108.800 -0.291 0.000 2.441 222 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.298 222 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.298 222 G C 0.528 175.290 174.900 -0.230 0.000 0.949 222 G CA 0.678 45.424 45.100 -0.590 0.000 1.072 222 G HN 0.929 nan 8.290 nan 0.000 0.512 223 T N -2.489 111.979 114.554 -0.143 0.000 3.228 223 T HA 0.497 4.830 4.350 -0.028 0.000 0.278 223 T C 0.681 175.356 174.700 -0.041 0.000 1.014 223 T CA 0.496 62.551 62.100 -0.075 0.000 0.904 223 T CB 0.632 69.468 68.868 -0.052 0.000 1.110 223 T HN 1.030 nan 8.240 nan 0.000 0.541 224 T N -1.133 113.414 114.554 -0.012 0.000 2.924 224 T HA 0.642 4.975 4.350 -0.028 0.000 0.291 224 T C -0.918 173.887 174.700 0.176 0.000 1.045 224 T CA -0.965 61.182 62.100 0.078 0.000 1.015 224 T CB 2.318 71.249 68.868 0.105 0.000 1.103 224 T HN 0.206 nan 8.240 nan 0.000 0.496 225 E N 0.729 121.062 120.200 0.221 0.000 2.231 225 E HA 0.676 5.009 4.350 -0.028 0.000 0.277 225 E C -0.916 175.941 176.600 0.429 0.000 0.999 225 E CA -0.762 55.802 56.400 0.272 0.000 0.827 225 E CB 1.435 31.321 29.700 0.310 0.000 1.101 225 E HN 0.694 nan 8.360 nan 0.000 0.393 226 F N -0.980 119.123 119.950 0.255 0.000 2.900 226 F HA 0.488 4.998 4.527 -0.028 0.000 0.321 226 F C -2.200 173.672 175.800 0.120 0.000 1.160 226 F CA -1.214 56.833 58.000 0.078 0.000 0.890 226 F CB 1.264 40.256 39.000 -0.013 0.000 1.334 226 F HN 0.533 nan 8.300 nan 0.000 0.459 227 W N 4.507 125.669 121.300 -0.230 0.000 2.687 227 W HA 0.370 5.013 4.660 -0.028 0.000 0.328 227 W C -0.403 176.069 176.519 -0.079 0.000 1.012 227 W CA -0.878 56.283 57.345 -0.306 0.000 1.262 227 W CB 2.066 30.913 29.460 -1.023 0.000 1.331 227 W HN 0.873 nan 8.180 nan 0.000 0.433 228 L N 5.251 126.421 121.223 -0.087 0.000 2.081 228 L HA 0.105 4.428 4.340 -0.028 0.000 0.212 228 L C 0.881 177.579 176.870 -0.287 0.000 1.080 228 L CA 2.856 57.645 54.840 -0.084 0.000 0.754 228 L CB -0.697 41.386 42.059 0.040 0.000 0.893 228 L HN 0.689 nan 8.230 nan 0.000 0.433 229 G N -1.502 106.982 108.800 -0.526 0.000 3.239 229 G HA2 -0.183 3.760 3.960 -0.028 0.000 0.666 229 G HA3 -0.183 3.760 3.960 -0.028 0.000 0.666 229 G C 0.172 174.796 174.900 -0.459 0.000 1.313 229 G CA -0.043 44.870 45.100 -0.310 0.000 1.001 229 G HN 0.300 nan 8.290 nan 0.000 0.573 230 N N 0.163 118.577 118.700 -0.476 0.000 2.132 230 N HA -0.216 4.508 4.740 -0.028 0.000 0.191 230 N C 1.986 176.966 175.510 -0.883 0.000 1.015 230 N CA 1.670 54.176 53.050 -0.907 0.000 0.864 230 N CB 0.032 37.474 38.487 -1.742 0.000 1.006 230 N HN 0.631 nan 8.380 nan 0.000 0.430 231 E N 1.472 121.275 120.200 -0.662 0.000 2.077 231 E HA -0.128 4.205 4.350 -0.028 0.000 0.193 231 E C 1.513 177.986 176.600 -0.211 0.000 0.989 231 E CA 1.435 57.700 56.400 -0.225 0.000 0.800 231 E CB 0.131 29.767 29.700 -0.107 0.000 0.746 231 E HN 0.248 nan 8.360 nan 0.000 0.452 232 K N -0.053 120.103 120.400 -0.407 0.000 2.001 232 K HA -0.052 4.251 4.320 -0.028 0.000 0.208 232 K C 2.269 178.710 176.600 -0.264 0.000 1.048 232 K CA 1.657 57.624 56.287 -0.533 0.000 0.932 232 K CB -0.317 31.711 32.500 -0.787 0.000 0.715 232 K HN 0.167 nan 8.250 nan 0.000 0.437 233 I N 0.654 121.035 120.570 -0.316 0.000 2.194 233 I HA -0.345 3.808 4.170 -0.028 0.000 0.246 233 I C 2.608 178.618 176.117 -0.178 0.000 1.093 233 I CA 1.656 62.768 61.300 -0.314 0.000 1.355 233 I CB -0.558 37.087 38.000 -0.591 0.000 1.046 233 I HN 0.296 nan 8.210 nan 0.000 0.413 234 H N 1.645 120.591 119.070 -0.205 0.000 2.267 234 H HA -0.167 4.372 4.556 -0.028 0.000 0.297 234 H C 2.146 177.428 175.328 -0.077 0.000 1.080 234 H CA 1.935 57.929 56.048 -0.089 0.000 1.278 234 H CB -0.420 29.373 29.762 0.051 0.000 1.365 234 H HN 0.172 nan 8.280 nan 0.000 0.489 235 L N -0.180 120.877 121.223 -0.278 0.000 1.990 235 L HA -0.227 4.096 4.340 -0.028 0.000 0.213 235 L C 2.728 179.469 176.870 -0.215 0.000 1.072 235 L CA 1.893 56.575 54.840 -0.263 0.000 0.755 235 L CB -0.600 41.437 42.059 -0.037 0.000 0.889 235 L HN 0.364 nan 8.230 nan 0.000 0.432 236 I N -0.091 120.394 120.570 -0.141 0.000 2.127 236 I HA -0.308 3.845 4.170 -0.028 0.000 0.241 236 I C 2.695 178.532 176.117 -0.466 0.000 1.075 236 I CA 1.829 63.002 61.300 -0.211 0.000 1.334 236 I CB -0.582 37.329 38.000 -0.148 0.000 1.040 236 I HN 0.351 nan 8.210 nan 0.000 0.405 237 S N -0.436 115.012 115.700 -0.421 0.000 2.555 237 S HA -0.070 4.383 4.470 -0.028 0.000 0.230 237 S C 1.395 175.849 174.600 -0.244 0.000 0.978 237 S CA 0.964 58.923 58.200 -0.401 0.000 0.934 237 S CB -0.834 62.261 63.200 -0.175 0.000 0.766 237 S HN 0.600 nan 8.310 nan 0.000 0.533 238 T N -1.427 112.968 114.554 -0.265 0.000 3.331 238 T HA 0.352 4.685 4.350 -0.028 0.000 0.282 238 T C -0.098 174.528 174.700 -0.123 0.000 1.010 238 T CA -0.656 61.333 62.100 -0.186 0.000 0.928 238 T CB -0.158 68.553 68.868 -0.263 0.000 1.154 238 T HN 0.323 nan 8.240 nan 0.000 0.516 239 Q N 1.627 121.378 119.800 -0.081 0.000 2.364 239 Q HA 0.248 4.571 4.340 -0.028 0.000 0.267 239 Q C 0.304 176.313 176.000 0.015 0.000 0.999 239 Q CA -0.220 55.572 55.803 -0.020 0.000 0.886 239 Q CB 0.664 29.421 28.738 0.031 0.000 1.243 239 Q HN 0.441 nan 8.270 nan 0.000 0.415 240 S N 2.052 117.759 115.700 0.011 0.000 3.106 240 S HA 0.040 4.494 4.470 -0.028 0.000 0.363 240 S C 0.190 174.810 174.600 0.032 0.000 1.191 240 S CA 0.576 58.787 58.200 0.018 0.000 1.191 240 S CB -0.686 62.523 63.200 0.015 0.000 0.884 240 S HN 0.817 nan 8.310 nan 0.000 0.526 241 A N 4.868 127.710 122.820 0.036 0.000 2.610 241 A HA -0.172 4.131 4.320 -0.028 0.000 0.299 241 A C 0.146 177.767 177.584 0.062 0.000 1.487 241 A CA 1.089 53.153 52.037 0.044 0.000 0.743 241 A CB -2.214 16.806 19.000 0.033 0.000 1.070 241 A HN 0.890 nan 8.150 nan 0.000 0.439 242 I N 1.108 121.734 120.570 0.093 0.000 2.517 242 I HA 0.292 4.445 4.170 -0.028 0.000 0.280 242 I C -2.224 174.007 176.117 0.190 0.000 1.061 242 I CA -1.916 59.462 61.300 0.130 0.000 1.091 242 I CB 2.109 40.222 38.000 0.188 0.000 1.205 242 I HN 0.240 nan 8.210 nan 0.000 0.459 243 P HA 0.126 nan 4.420 nan 0.000 0.271 243 P C -1.354 176.056 177.300 0.184 0.000 1.220 243 P CA 0.290 63.483 63.100 0.156 0.000 0.768 243 P CB 0.816 32.603 31.700 0.144 0.000 0.848 244 Y N 1.555 121.912 120.300 0.096 0.000 2.534 244 Y HA 0.589 5.122 4.550 -0.028 0.000 0.329 244 Y C 0.360 176.363 175.900 0.170 0.000 1.154 244 Y CA -0.457 57.728 58.100 0.141 0.000 1.192 244 Y CB 2.043 40.610 38.460 0.180 0.000 1.275 244 Y HN 0.486 nan 8.280 nan 0.000 0.491 245 A N 2.391 125.385 122.820 0.290 0.000 2.374 245 A HA 0.631 4.934 4.320 -0.028 0.000 0.305 245 A C -2.130 175.618 177.584 0.275 0.000 1.053 245 A CA -0.631 51.561 52.037 0.258 0.000 0.726 245 A CB 1.062 20.211 19.000 0.249 0.000 1.229 245 A HN 0.630 nan 8.150 nan 0.000 0.431 246 L N 2.138 123.496 121.223 0.226 0.000 2.282 246 L HA 0.748 5.071 4.340 -0.028 0.000 0.288 246 L C 0.083 177.046 176.870 0.154 0.000 1.033 246 L CA -0.204 54.674 54.840 0.063 0.000 0.807 246 L CB 1.100 42.970 42.059 -0.315 0.000 1.209 246 L HN 0.745 nan 8.230 nan 0.000 0.423 247 R N 4.198 124.777 120.500 0.131 0.000 2.494 247 R HA 0.723 5.046 4.340 -0.028 0.000 0.305 247 R C -1.815 174.354 176.300 -0.218 0.000 0.959 247 R CA -0.682 55.389 56.100 -0.048 0.000 0.864 247 R CB 1.650 31.826 30.300 -0.207 0.000 1.159 247 R HN 0.581 nan 8.270 nan 0.000 0.446 248 V N 4.449 124.205 119.914 -0.264 0.000 2.357 248 V HA 0.298 4.401 4.120 -0.028 0.000 0.284 248 V C -0.389 175.402 176.094 -0.505 0.000 1.018 248 V CA -0.555 61.496 62.300 -0.415 0.000 0.841 248 V CB 1.434 32.906 31.823 -0.584 0.000 0.991 248 V HN 0.821 nan 8.190 nan 0.000 0.437 249 E N 4.396 124.308 120.200 -0.479 0.000 2.158 249 E HA 0.590 4.923 4.350 -0.028 0.000 0.271 249 E C -1.290 175.019 176.600 -0.485 0.000 0.911 249 E CA -0.700 55.416 56.400 -0.473 0.000 0.767 249 E CB 2.241 31.700 29.700 -0.401 0.000 1.120 249 E HN 0.343 nan 8.360 nan 0.000 0.405 250 L N 1.918 122.798 121.223 -0.571 0.000 2.271 250 L HA 0.531 4.854 4.340 -0.028 0.000 0.265 250 L C -0.383 176.244 176.870 -0.404 0.000 1.013 250 L CA -0.487 54.041 54.840 -0.520 0.000 0.820 250 L CB 1.505 43.146 42.059 -0.696 0.000 1.352 250 L HN 0.535 nan 8.230 nan 0.000 0.443 251 E N -0.083 120.011 120.200 -0.178 0.000 2.481 251 E HA 0.267 4.600 4.350 -0.028 0.000 0.301 251 E C -1.892 174.772 176.600 0.107 0.000 0.948 251 E CA -0.556 55.839 56.400 -0.007 0.000 0.804 251 E CB 1.453 31.083 29.700 -0.116 0.000 1.265 251 E HN 0.717 nan 8.360 nan 0.000 0.406 252 D N 1.560 122.166 120.400 0.343 0.000 2.478 252 D HA 0.168 4.791 4.640 -0.028 0.000 0.269 252 D C -0.027 176.310 176.300 0.061 0.000 1.232 252 D CA -0.369 53.825 54.000 0.322 0.000 1.059 252 D CB 0.316 41.394 40.800 0.462 0.000 1.104 252 D HN 0.411 nan 8.370 nan 0.000 0.566 253 W N -0.427 121.022 121.300 0.249 0.000 3.066 253 W HA 0.345 4.988 4.660 -0.028 0.000 0.442 253 W C 0.143 176.743 176.519 0.135 0.000 0.820 253 W CA -0.433 57.006 57.345 0.157 0.000 2.047 253 W CB -0.592 28.956 29.460 0.148 0.000 0.980 253 W HN 0.226 nan 8.180 nan 0.000 0.825 254 N N -0.435 118.401 118.700 0.226 0.000 2.162 254 N HA 0.061 4.784 4.740 -0.028 0.000 0.232 254 N C 1.165 176.736 175.510 0.102 0.000 1.361 254 N CA 0.618 53.760 53.050 0.153 0.000 0.786 254 N CB 1.060 39.623 38.487 0.127 0.000 1.290 254 N HN 0.207 nan 8.380 nan 0.000 0.505 255 G N 1.863 110.713 108.800 0.083 0.000 2.155 255 G HA2 -0.333 3.610 3.960 -0.028 0.000 0.257 255 G HA3 -0.333 3.610 3.960 -0.028 0.000 0.257 255 G C -0.056 174.893 174.900 0.081 0.000 0.983 255 G CA 0.118 45.252 45.100 0.056 0.000 0.676 255 G HN 0.315 nan 8.290 nan 0.000 0.528 256 R N 0.857 121.445 120.500 0.146 0.000 2.265 256 R HA 0.585 4.908 4.340 -0.028 0.000 0.319 256 R C 0.511 177.000 176.300 0.314 0.000 1.006 256 R CA 0.206 56.437 56.100 0.219 0.000 0.880 256 R CB 1.169 31.612 30.300 0.239 0.000 1.077 256 R HN 0.364 nan 8.270 nan 0.000 0.454 257 T N -1.131 113.519 114.554 0.161 0.000 2.942 257 T HA 0.697 5.030 4.350 -0.028 0.000 0.289 257 T C -0.102 174.487 174.700 -0.185 0.000 1.044 257 T CA -0.810 61.262 62.100 -0.048 0.000 1.023 257 T CB 1.843 70.640 68.868 -0.119 0.000 1.123 257 T HN 0.601 nan 8.240 nan 0.000 0.512 258 S N 0.011 115.376 115.700 -0.558 0.000 2.596 258 S HA 0.837 5.290 4.470 -0.028 0.000 0.270 258 S C -0.747 173.510 174.600 -0.572 0.000 1.155 258 S CA -0.772 57.054 58.200 -0.623 0.000 0.827 258 S CB 1.502 63.945 63.200 -1.261 0.000 1.130 258 S HN 1.471 nan 8.310 nan 0.000 0.467 259 T N -1.930 112.376 114.554 -0.412 0.000 2.933 259 T HA 0.848 5.181 4.350 -0.028 0.000 0.305 259 T C -0.766 173.774 174.700 -0.268 0.000 1.092 259 T CA -0.690 61.188 62.100 -0.369 0.000 1.008 259 T CB 1.450 70.142 68.868 -0.292 0.000 1.102 259 T HN 1.642 nan 8.240 nan 0.000 0.469 260 A N 2.219 124.877 122.820 -0.271 0.000 2.343 260 A HA 0.753 5.056 4.320 -0.028 0.000 0.308 260 A C -1.243 176.201 177.584 -0.233 0.000 1.092 260 A CA -0.770 51.196 52.037 -0.120 0.000 0.751 260 A CB 0.977 20.094 19.000 0.194 0.000 1.203 260 A HN 0.840 nan 8.150 nan 0.000 0.452 261 D N 0.450 120.537 120.400 -0.522 0.000 2.350 261 D HA 0.619 5.242 4.640 -0.028 0.000 0.245 261 D C -1.458 174.414 176.300 -0.714 0.000 1.036 261 D CA 0.357 54.119 54.000 -0.396 0.000 0.848 261 D CB 1.236 41.877 40.800 -0.264 0.000 1.307 261 D HN 0.416 nan 8.370 nan 0.000 0.469 262 Y N 0.424 120.619 120.300 -0.176 0.000 2.373 262 Y HA 0.588 5.121 4.550 -0.028 0.000 0.336 262 Y C 0.102 175.901 175.900 -0.168 0.000 0.979 262 Y CA -1.233 56.743 58.100 -0.207 0.000 1.080 262 Y CB 1.810 40.169 38.460 -0.169 0.000 1.190 262 Y HN 0.425 nan 8.280 nan 0.000 0.446 263 A N 2.925 125.547 122.820 -0.331 0.000 2.316 263 A HA 0.642 4.945 4.320 -0.028 0.000 0.284 263 A C 0.202 177.549 177.584 -0.396 0.000 1.115 263 A CA -0.536 51.127 52.037 -0.624 0.000 0.812 263 A CB 0.201 18.368 19.000 -1.388 0.000 1.064 263 A HN 0.927 nan 8.150 nan 0.000 0.489 264 M N 0.172 119.550 119.600 -0.369 0.000 2.537 264 M HA -0.159 4.304 4.480 -0.028 0.000 0.205 264 M C -0.248 176.108 176.300 0.094 0.000 0.450 264 M CA 0.323 55.553 55.300 -0.116 0.000 0.553 264 M CB -2.388 30.128 32.600 -0.139 0.000 2.046 264 M HN 0.715 nan 8.290 nan 0.000 0.797 265 F N 1.697 121.693 119.950 0.075 0.000 2.607 265 F HA 0.405 4.915 4.527 -0.028 0.000 0.374 265 F C 0.640 176.490 175.800 0.084 0.000 1.104 265 F CA 0.723 58.804 58.000 0.136 0.000 1.296 265 F CB 0.395 39.508 39.000 0.188 0.000 1.085 265 F HN 0.176 nan 8.300 nan 0.000 0.584 266 K N 4.277 124.098 120.400 -0.965 0.000 2.562 266 K HA 0.610 4.913 4.320 -0.028 0.000 0.267 266 K C -1.885 174.213 176.600 -0.837 0.000 0.938 266 K CA -1.015 54.839 56.287 -0.723 0.000 0.840 266 K CB 2.601 34.928 32.500 -0.289 0.000 1.390 266 K HN 0.378 nan 8.250 nan 0.000 0.428 267 V N 1.332 120.979 119.914 -0.444 0.000 2.577 267 V HA 0.459 4.562 4.120 -0.028 0.000 0.303 267 V C 0.323 176.519 176.094 0.169 0.000 1.042 267 V CA -0.730 61.482 62.300 -0.146 0.000 0.872 267 V CB 1.815 33.616 31.823 -0.038 0.000 0.998 267 V HN 0.956 nan 8.190 nan 0.000 0.423 268 G N 5.107 113.990 108.800 0.138 0.000 2.588 268 G HA2 0.591 4.534 3.960 -0.028 0.000 0.281 268 G HA3 0.591 4.534 3.960 -0.028 0.000 0.281 268 G C -2.603 172.134 174.900 -0.271 0.000 1.236 268 G CA -1.141 44.004 45.100 0.075 0.000 0.969 268 G HN 0.540 nan 8.290 nan 0.000 0.504 269 P HA 0.168 nan 4.420 nan 0.000 0.276 269 P C 0.386 177.253 177.300 -0.723 0.000 1.252 269 P CA -0.267 62.327 63.100 -0.844 0.000 0.802 269 P CB 1.883 33.296 31.700 -0.478 0.000 1.035 270 E N 0.968 120.654 120.200 -0.857 0.000 2.171 270 E HA -0.230 4.103 4.350 -0.028 0.000 0.197 270 E C 1.944 178.356 176.600 -0.314 0.000 0.997 270 E CA 1.546 57.505 56.400 -0.736 0.000 0.810 270 E CB -0.421 29.073 29.700 -0.343 0.000 0.738 270 E HN 0.501 nan 8.360 nan 0.000 0.467 271 A N 0.804 123.482 122.820 -0.236 0.000 2.024 271 A HA -0.202 4.101 4.320 -0.028 0.000 0.220 271 A C 1.669 179.178 177.584 -0.126 0.000 1.164 271 A CA 1.810 53.763 52.037 -0.140 0.000 0.643 271 A CB -0.063 18.874 19.000 -0.105 0.000 0.806 271 A HN 0.174 nan 8.150 nan 0.000 0.451 272 D N -1.231 119.078 120.400 -0.152 0.000 2.501 272 D HA 0.148 4.771 4.640 -0.028 0.000 0.226 272 D C -0.212 176.063 176.300 -0.041 0.000 1.198 272 D CA -0.124 53.825 54.000 -0.085 0.000 0.830 272 D CB -0.110 40.652 40.800 -0.064 0.000 1.014 272 D HN 0.076 nan 8.370 nan 0.000 0.496 273 K N 0.554 120.916 120.400 -0.063 0.000 3.096 273 K HA -0.259 4.044 4.320 -0.028 0.000 0.266 273 K C -0.560 176.207 176.600 0.278 0.000 1.043 273 K CA 0.435 56.819 56.287 0.161 0.000 0.758 273 K CB -2.635 29.988 32.500 0.205 0.000 1.260 273 K HN 0.470 nan 8.250 nan 0.000 0.481 274 Y N -1.598 118.803 120.300 0.168 0.000 3.225 274 Y HA -0.300 4.233 4.550 -0.028 0.000 0.211 274 Y C 1.035 177.113 175.900 0.297 0.000 1.223 274 Y CA 1.196 59.374 58.100 0.131 0.000 1.284 274 Y CB -1.825 36.654 38.460 0.032 0.000 1.367 274 Y HN 0.359 nan 8.280 nan 0.000 0.566 275 R N 1.073 121.734 120.500 0.267 0.000 2.537 275 R HA 0.183 4.507 4.340 -0.028 0.000 0.281 275 R C 0.124 176.450 176.300 0.043 0.000 0.988 275 R CA -0.329 55.888 56.100 0.194 0.000 1.077 275 R CB 0.257 30.591 30.300 0.057 0.000 0.932 275 R HN 0.331 nan 8.270 nan 0.000 0.409 276 L N 4.563 125.682 121.223 -0.173 0.000 2.326 276 L HA 0.419 4.742 4.340 -0.028 0.000 0.278 276 L C -0.623 175.984 176.870 -0.439 0.000 1.092 276 L CA 0.474 54.941 54.840 -0.623 0.000 0.810 276 L CB 1.620 42.758 42.059 -1.535 0.000 1.153 276 L HN 0.867 nan 8.230 nan 0.000 0.439 277 T N 1.941 116.243 114.554 -0.420 0.000 2.889 277 T HA 0.715 5.048 4.350 -0.028 0.000 0.315 277 T C -1.101 173.493 174.700 -0.177 0.000 1.291 277 T CA -0.503 61.398 62.100 -0.331 0.000 1.028 277 T CB 1.268 69.993 68.868 -0.239 0.000 1.235 277 T HN 0.842 nan 8.240 nan 0.000 0.491 278 Y N -0.676 119.587 120.300 -0.062 0.000 2.656 278 Y HA 0.853 5.386 4.550 -0.028 0.000 0.334 278 Y C 0.747 176.681 175.900 0.056 0.000 1.179 278 Y CA -1.038 57.076 58.100 0.023 0.000 1.050 278 Y CB 0.839 39.409 38.460 0.183 0.000 1.308 278 Y HN 0.780 nan 8.280 nan 0.000 0.456 279 A N 1.144 124.113 122.820 0.248 0.000 1.878 279 A HA 0.349 4.652 4.320 -0.028 0.000 0.213 279 A C -0.275 177.606 177.584 0.496 0.000 1.192 279 A CA 1.895 54.077 52.037 0.241 0.000 0.619 279 A CB -0.530 18.563 19.000 0.156 0.000 0.837 279 A HN 1.164 nan 8.150 nan 0.000 0.446 280 Y N -5.626 114.944 120.300 0.450 0.000 2.687 280 Y HA 0.526 5.059 4.550 -0.028 0.000 0.338 280 Y C -0.893 175.180 175.900 0.288 0.000 1.189 280 Y CA -2.346 56.011 58.100 0.428 0.000 1.097 280 Y CB 0.026 38.629 38.460 0.238 0.000 1.342 280 Y HN 0.080 nan 8.280 nan 0.000 0.461 281 F N 3.260 123.362 119.950 0.253 0.000 2.519 281 F HA 0.521 5.031 4.527 -0.028 0.000 0.375 281 F C 0.845 176.652 175.800 0.012 0.000 1.084 281 F CA 0.086 57.986 58.000 -0.166 0.000 1.147 281 F CB 0.755 39.713 39.000 -0.069 0.000 1.088 281 F HN 0.780 nan 8.300 nan 0.000 0.555 282 A N 5.316 127.774 122.820 -0.603 0.000 2.310 282 A HA 0.513 4.816 4.320 -0.028 0.000 0.230 282 A C 1.074 178.376 177.584 -0.471 0.000 1.294 282 A CA 0.501 52.370 52.037 -0.280 0.000 0.898 282 A CB -1.454 17.448 19.000 -0.162 0.000 0.917 282 A HN 1.676 nan 8.150 nan 0.000 0.491 283 G N -2.370 105.788 108.800 -1.070 0.000 2.699 283 G HA2 0.511 4.454 3.960 -0.028 0.000 0.686 283 G HA3 0.511 4.454 3.960 -0.028 0.000 0.686 283 G C 0.131 174.670 174.900 -0.603 0.000 1.301 283 G CA -0.397 44.333 45.100 -0.617 0.000 0.816 283 G HN 2.368 nan 8.290 nan 0.000 0.595 284 G N 0.053 108.816 108.800 -0.061 0.000 2.220 284 G HA2 0.564 4.507 3.960 -0.028 0.000 0.232 284 G HA3 0.564 4.507 3.960 -0.028 0.000 0.232 284 G C 0.276 175.274 174.900 0.163 0.000 1.680 284 G CA 0.558 45.661 45.100 0.006 0.000 0.922 284 G HN 1.802 nan 8.290 nan 0.000 0.723 285 D N 0.632 121.073 120.400 0.068 0.000 2.384 285 D HA -0.006 4.617 4.640 -0.028 0.000 0.222 285 D C 1.912 178.274 176.300 0.104 0.000 0.976 285 D CA 1.224 55.289 54.000 0.108 0.000 0.915 285 D CB 0.020 40.870 40.800 0.083 0.000 0.896 285 D HN 0.747 nan 8.370 nan 0.000 0.523 286 A N 0.606 123.422 122.820 -0.007 0.000 1.929 286 A HA 0.411 4.714 4.320 -0.028 0.000 0.216 286 A C 1.440 179.225 177.584 0.335 0.000 1.176 286 A CA 1.226 53.189 52.037 -0.124 0.000 0.628 286 A CB -0.578 18.220 19.000 -0.336 0.000 0.816 286 A HN 0.739 nan 8.150 nan 0.000 0.444 287 G N -0.813 108.228 108.800 0.401 0.000 2.770 287 G HA2 0.061 4.005 3.960 -0.028 0.000 0.686 287 G HA3 0.061 4.005 3.960 -0.028 0.000 0.686 287 G C -0.893 174.110 174.900 0.172 0.000 1.180 287 G CA -0.082 45.184 45.100 0.277 0.000 0.767 287 G HN 0.303 nan 8.290 nan 0.000 0.646 288 D N 1.506 121.596 120.400 -0.516 0.000 2.498 288 D HA 0.445 5.069 4.640 -0.028 0.000 0.229 288 D C 1.514 177.702 176.300 -0.187 0.000 1.188 288 D CA 0.611 54.233 54.000 -0.630 0.000 1.028 288 D CB 0.422 40.504 40.800 -1.198 0.000 1.087 288 D HN 0.845 nan 8.370 nan 0.000 0.510 289 A N 3.258 125.853 122.820 -0.376 0.000 2.066 289 A HA -0.097 4.206 4.320 -0.028 0.000 0.218 289 A C 1.548 179.066 177.584 -0.109 0.000 1.157 289 A CA 0.391 52.041 52.037 -0.646 0.000 0.670 289 A CB -0.415 17.425 19.000 -1.932 0.000 0.804 289 A HN 0.467 nan 8.150 nan 0.000 0.453 290 F N 0.151 120.074 119.950 -0.044 0.000 2.502 290 F HA -0.032 4.478 4.527 -0.028 0.000 0.298 290 F C 1.767 177.791 175.800 0.373 0.000 1.111 290 F CA 0.931 59.077 58.000 0.242 0.000 1.445 290 F CB -0.681 38.438 39.000 0.198 0.000 1.081 290 F HN 0.363 nan 8.300 nan 0.000 0.558 291 D N -0.712 119.960 120.400 0.455 0.000 2.347 291 D HA 0.280 4.903 4.640 -0.028 0.000 0.213 291 D C 0.987 177.420 176.300 0.222 0.000 0.985 291 D CA 1.101 55.296 54.000 0.326 0.000 0.879 291 D CB 0.248 41.185 40.800 0.228 0.000 0.919 291 D HN 0.286 nan 8.370 nan 0.000 0.526 292 G N -1.102 107.838 108.800 0.233 0.000 2.408 292 G HA2 0.142 4.085 3.960 -0.028 0.000 0.682 292 G HA3 0.142 4.085 3.960 -0.028 0.000 0.682 292 G C -1.405 173.601 174.900 0.177 0.000 1.303 292 G CA -0.609 44.601 45.100 0.183 0.000 0.966 292 G HN 0.172 nan 8.290 nan 0.000 0.560 293 F N 0.490 120.366 119.950 -0.124 0.000 2.639 293 F HA 0.530 5.040 4.527 -0.028 0.000 0.320 293 F C -1.330 174.173 175.800 -0.495 0.000 1.128 293 F CA -0.805 56.988 58.000 -0.346 0.000 1.037 293 F CB 2.191 40.883 39.000 -0.513 0.000 1.288 293 F HN 0.598 nan 8.300 nan 0.000 0.463 294 D N 4.523 124.398 120.400 -0.875 0.000 2.316 294 D HA 0.230 4.853 4.640 -0.028 0.000 0.245 294 D C 0.124 176.068 176.300 -0.594 0.000 1.171 294 D CA 0.200 53.870 54.000 -0.551 0.000 0.856 294 D CB 0.645 41.209 40.800 -0.394 0.000 1.090 294 D HN 0.381 nan 8.370 nan 0.000 0.476 295 F N 1.384 121.340 119.950 0.010 0.000 2.437 295 F HA 0.248 4.758 4.527 -0.028 0.000 0.288 295 F C 2.290 178.124 175.800 0.058 0.000 1.085 295 F CA 0.549 58.613 58.000 0.107 0.000 1.430 295 F CB 0.215 39.317 39.000 0.170 0.000 1.120 295 F HN 0.621 nan 8.300 nan 0.000 0.556 296 G N -0.264 108.664 108.800 0.214 0.000 2.184 296 G HA2 -0.235 3.708 3.960 -0.028 0.000 0.206 296 G HA3 -0.235 3.708 3.960 -0.028 0.000 0.206 296 G C 0.756 175.739 174.900 0.139 0.000 0.995 296 G CA 0.401 45.578 45.100 0.129 0.000 0.651 296 G HN 0.248 nan 8.290 nan 0.000 0.511 297 D N 0.363 120.875 120.400 0.187 0.000 2.149 297 D HA 0.215 4.838 4.640 -0.028 0.000 0.201 297 D C 0.787 177.166 176.300 0.131 0.000 0.972 297 D CA 1.551 55.636 54.000 0.142 0.000 0.835 297 D CB 0.277 41.154 40.800 0.128 0.000 0.966 297 D HN 0.555 nan 8.370 nan 0.000 0.476 298 D N -2.725 117.767 120.400 0.153 0.000 2.596 298 D HA 0.261 4.884 4.640 -0.028 0.000 0.234 298 D C -2.257 174.085 176.300 0.070 0.000 1.181 298 D CA -1.666 52.416 54.000 0.137 0.000 0.856 298 D CB 2.415 43.360 40.800 0.241 0.000 1.498 298 D HN -0.350 nan 8.370 nan 0.000 0.446 299 P HA 0.144 nan 4.420 nan 0.000 0.241 299 P C 0.105 177.335 177.300 -0.116 0.000 1.191 299 P CA 0.471 63.551 63.100 -0.032 0.000 0.771 299 P CB 0.437 32.124 31.700 -0.022 0.000 0.929 300 S N -1.358 114.212 115.700 -0.217 0.000 2.539 300 S HA 0.026 4.480 4.470 -0.028 0.000 0.221 300 S C 1.005 175.287 174.600 -0.530 0.000 0.987 300 S CA -0.097 57.782 58.200 -0.535 0.000 0.929 300 S CB -0.373 62.146 63.200 -1.135 0.000 0.832 300 S HN 0.093 nan 8.310 nan 0.000 0.492 301 D N 2.838 123.139 120.400 -0.164 0.000 2.653 301 D HA -0.248 4.375 4.640 -0.028 0.000 0.199 301 D C 1.801 178.132 176.300 0.051 0.000 1.042 301 D CA 1.690 55.742 54.000 0.086 0.000 0.876 301 D CB -0.238 40.653 40.800 0.153 0.000 1.010 301 D HN 0.152 nan 8.370 nan 0.000 0.473 302 K N -0.604 119.787 120.400 -0.015 0.000 2.059 302 K HA -0.173 4.130 4.320 -0.028 0.000 0.212 302 K C 2.013 178.657 176.600 0.073 0.000 1.050 302 K CA 1.132 57.428 56.287 0.014 0.000 0.927 302 K CB -0.785 31.703 32.500 -0.020 0.000 0.714 302 K HN 0.217 nan 8.250 nan 0.000 0.447 303 F N -0.243 119.609 119.950 -0.164 0.000 2.146 303 F HA -0.086 4.424 4.527 -0.028 0.000 0.298 303 F C 1.413 177.229 175.800 0.027 0.000 1.096 303 F CA 1.200 59.116 58.000 -0.139 0.000 1.275 303 F CB -0.242 38.578 39.000 -0.301 0.000 1.008 303 F HN -0.021 nan 8.300 nan 0.000 0.480 304 F N 0.225 120.120 119.950 -0.092 0.000 2.748 304 F HA 0.073 4.583 4.527 -0.028 0.000 0.299 304 F C 2.210 177.906 175.800 -0.174 0.000 1.154 304 F CA 1.024 58.887 58.000 -0.228 0.000 1.446 304 F CB -1.596 37.345 39.000 -0.098 0.000 1.112 304 F HN 0.129 nan 8.300 nan 0.000 0.584 305 T N -3.704 110.906 114.554 0.094 0.000 3.145 305 T HA 0.201 4.534 4.350 -0.028 0.000 0.281 305 T C 0.488 175.166 174.700 -0.036 0.000 1.003 305 T CA -0.141 61.998 62.100 0.066 0.000 0.901 305 T CB -0.632 68.408 68.868 0.287 0.000 1.112 305 T HN 0.039 nan 8.240 nan 0.000 0.535 306 S N 0.747 116.409 115.700 -0.062 0.000 2.584 306 S HA 0.403 4.856 4.470 -0.028 0.000 0.273 306 S C 0.128 174.628 174.600 -0.167 0.000 1.311 306 S CA -0.503 57.704 58.200 0.011 0.000 1.034 306 S CB 0.798 64.035 63.200 0.061 0.000 0.939 306 S HN 0.458 nan 8.310 nan 0.000 0.513 307 H N -0.040 119.080 119.070 0.082 0.000 2.874 307 H HA 0.346 4.885 4.556 -0.028 0.000 0.264 307 H C 0.173 175.373 175.328 -0.213 0.000 1.007 307 H CA -0.225 55.776 56.048 -0.078 0.000 1.207 307 H CB 0.020 29.619 29.762 -0.272 0.000 1.487 307 H HN 0.551 nan 8.280 nan 0.000 0.505 308 N N 0.902 119.576 118.700 -0.043 0.000 2.452 308 N HA 0.166 4.889 4.740 -0.028 0.000 0.266 308 N C 1.186 176.555 175.510 -0.235 0.000 1.209 308 N CA 1.300 54.164 53.050 -0.311 0.000 0.929 308 N CB 0.494 38.646 38.487 -0.559 0.000 1.063 308 N HN 0.594 nan 8.380 nan 0.000 0.472 309 G N 2.921 111.567 108.800 -0.257 0.000 2.217 309 G HA2 -0.236 3.707 3.960 -0.028 0.000 0.246 309 G HA3 -0.236 3.707 3.960 -0.028 0.000 0.246 309 G C 0.151 175.004 174.900 -0.077 0.000 0.990 309 G CA -0.058 44.951 45.100 -0.151 0.000 0.627 309 G HN 0.514 nan 8.290 nan 0.000 0.522 310 M N 1.448 121.009 119.600 -0.066 0.000 2.238 310 M HA 0.298 4.761 4.480 -0.028 0.000 0.347 310 M C 0.928 177.342 176.300 0.191 0.000 1.173 310 M CA 0.334 55.659 55.300 0.043 0.000 1.147 310 M CB 0.451 33.092 32.600 0.068 0.000 1.547 310 M HN 0.367 nan 8.290 nan 0.000 0.455 311 Q N 0.916 120.844 119.800 0.214 0.000 2.260 311 Q HA 0.374 4.697 4.340 -0.028 0.000 0.238 311 Q C -0.825 175.418 176.000 0.405 0.000 0.948 311 Q CA -0.512 55.489 55.803 0.330 0.000 0.895 311 Q CB 1.113 29.968 28.738 0.195 0.000 1.218 311 Q HN 0.495 nan 8.270 nan 0.000 0.470 312 F N 0.671 120.793 119.950 0.287 0.000 2.471 312 F HA 0.144 4.655 4.527 -0.028 0.000 0.353 312 F C -0.220 175.669 175.800 0.148 0.000 1.113 312 F CA 0.505 58.473 58.000 -0.053 0.000 1.262 312 F CB 0.852 39.762 39.000 -0.151 0.000 1.146 312 F HN 0.303 nan 8.300 nan 0.000 0.578 313 S N 1.963 117.377 115.700 -0.476 0.000 2.570 313 S HA 0.725 5.178 4.470 -0.028 0.000 0.286 313 S C -0.786 173.653 174.600 -0.268 0.000 1.099 313 S CA -0.687 57.423 58.200 -0.149 0.000 0.913 313 S CB 1.978 65.098 63.200 -0.133 0.000 1.085 313 S HN 0.780 nan 8.310 nan 0.000 0.480 314 T N -0.996 113.572 114.554 0.025 0.000 2.883 314 T HA 0.441 4.774 4.350 -0.028 0.000 0.301 314 T C 1.105 175.821 174.700 0.026 0.000 1.158 314 T CA -1.067 61.048 62.100 0.026 0.000 1.007 314 T CB 0.842 69.817 68.868 0.179 0.000 1.186 314 T HN 0.853 nan 8.240 nan 0.000 0.499 315 W N 2.160 123.494 121.300 0.056 0.000 2.325 315 W HA -0.155 4.488 4.660 -0.028 0.000 0.299 315 W C 0.419 176.957 176.519 0.033 0.000 1.215 315 W CA 1.961 59.326 57.345 0.033 0.000 1.244 315 W CB -0.879 28.605 29.460 0.040 0.000 1.140 315 W HN 0.775 nan 8.180 nan 0.000 0.523 316 D N -0.018 119.776 120.400 -1.010 0.000 2.352 316 D HA -0.000 4.623 4.640 -0.028 0.000 0.236 316 D C -0.469 175.547 176.300 -0.473 0.000 1.148 316 D CA 0.016 53.389 54.000 -1.045 0.000 0.844 316 D CB -1.176 38.628 40.800 -1.660 0.000 0.933 316 D HN 0.414 nan 8.370 nan 0.000 0.507 317 N N 0.482 119.005 118.700 -0.295 0.000 3.111 317 N HA -0.042 4.681 4.740 -0.028 0.000 0.200 317 N C -1.621 173.767 175.510 -0.204 0.000 1.464 317 N CA -0.362 52.490 53.050 -0.329 0.000 0.758 317 N CB 0.561 38.700 38.487 -0.580 0.000 1.548 317 N HN -0.085 nan 8.380 nan 0.000 0.595 318 D N 1.221 121.531 120.400 -0.150 0.000 2.382 318 D HA 0.095 4.718 4.640 -0.028 0.000 0.259 318 D C -0.208 176.029 176.300 -0.104 0.000 1.224 318 D CA 0.628 54.570 54.000 -0.097 0.000 0.894 318 D CB 0.605 41.356 40.800 -0.082 0.000 1.127 318 D HN 0.585 nan 8.370 nan 0.000 0.487 319 N N 2.103 120.764 118.700 -0.065 0.000 2.232 319 N HA 0.047 4.770 4.740 -0.028 0.000 0.240 319 N C -0.905 174.598 175.510 -0.012 0.000 1.307 319 N CA -0.543 52.482 53.050 -0.042 0.000 0.859 319 N CB 0.670 39.150 38.487 -0.011 0.000 1.260 319 N HN 0.445 nan 8.380 nan 0.000 0.501 320 D N -0.143 120.248 120.400 -0.016 0.000 2.398 320 D HA 0.099 4.722 4.640 -0.028 0.000 0.247 320 D C 0.455 176.755 176.300 0.000 0.000 1.227 320 D CA -0.228 53.772 54.000 -0.000 0.000 0.980 320 D CB 0.786 41.598 40.800 0.021 0.000 1.106 320 D HN -0.264 nan 8.370 nan 0.000 0.493 321 K N -0.242 120.154 120.400 -0.007 0.000 2.684 321 K HA 0.170 4.473 4.320 -0.028 0.000 0.215 321 K C -0.762 175.859 176.600 0.035 0.000 1.073 321 K CA -0.408 55.869 56.287 -0.017 0.000 1.197 321 K CB -0.667 31.779 32.500 -0.090 0.000 0.955 321 K HN 0.376 nan 8.250 nan 0.000 0.473 322 F N 0.954 120.818 119.950 -0.143 0.000 2.520 322 F HA 0.239 4.749 4.527 -0.028 0.000 0.322 322 F C 0.754 176.487 175.800 -0.111 0.000 1.103 322 F CA -1.656 56.245 58.000 -0.165 0.000 0.926 322 F CB 1.712 40.602 39.000 -0.184 0.000 1.154 322 F HN -0.076 nan 8.300 nan 0.000 0.453 323 E N 2.454 122.518 120.200 -0.226 0.000 2.331 323 E HA 0.082 4.415 4.350 -0.028 0.000 0.199 323 E C 1.174 177.362 176.600 -0.687 0.000 1.008 323 E CA 1.057 57.236 56.400 -0.369 0.000 0.843 323 E CB -0.140 29.438 29.700 -0.204 0.000 0.761 323 E HN 0.712 nan 8.360 nan 0.000 0.507 324 G N 0.059 107.933 108.800 -1.543 0.000 2.857 324 G HA2 0.282 4.225 3.960 -0.028 0.000 0.217 324 G HA3 0.282 4.225 3.960 -0.028 0.000 0.217 324 G C -0.983 173.549 174.900 -0.614 0.000 1.357 324 G CA -0.829 43.589 45.100 -1.136 0.000 1.033 324 G HN 0.142 nan 8.290 nan 0.000 0.571 325 N N -1.107 117.418 118.700 -0.291 0.000 2.564 325 N HA 0.265 4.988 4.740 -0.028 0.000 0.248 325 N C 0.925 176.458 175.510 0.038 0.000 0.986 325 N CA -0.755 52.253 53.050 -0.070 0.000 0.921 325 N CB 0.965 39.442 38.487 -0.016 0.000 1.136 325 N HN 0.318 nan 8.380 nan 0.000 0.509 326 c N 2.253 120.909 118.600 0.093 0.000 2.455 326 c HA -0.118 4.435 4.570 -0.028 0.000 0.281 326 c C 2.810 176.900 174.090 0.000 0.000 1.237 326 c CA 1.283 57.641 56.329 0.047 0.000 1.726 326 c CB -1.220 41.300 42.510 0.018 0.000 2.068 326 c HN 0.931 nan 8.230 nan 0.000 0.466 327 A N 0.133 122.957 122.820 0.005 0.000 1.971 327 A HA -0.323 3.980 4.320 -0.028 0.000 0.222 327 A C 2.046 179.693 177.584 0.104 0.000 1.182 327 A CA 2.479 54.531 52.037 0.026 0.000 0.649 327 A CB -0.790 18.205 19.000 -0.009 0.000 0.818 327 A HN 0.796 nan 8.150 nan 0.000 0.458 328 E N -0.537 119.735 120.200 0.121 0.000 2.015 328 E HA -0.235 4.098 4.350 -0.028 0.000 0.191 328 E C 2.222 178.850 176.600 0.047 0.000 0.991 328 E CA 1.197 57.680 56.400 0.139 0.000 0.802 328 E CB -0.256 29.530 29.700 0.144 0.000 0.759 328 E HN 0.762 nan 8.360 nan 0.000 0.447 329 Q N 0.284 120.059 119.800 -0.042 0.000 2.062 329 Q HA -0.235 4.088 4.340 -0.028 0.000 0.209 329 Q C 1.867 177.776 176.000 -0.151 0.000 0.996 329 Q CA 2.003 57.664 55.803 -0.238 0.000 0.859 329 Q CB -0.252 28.114 28.738 -0.619 0.000 0.920 329 Q HN 0.311 nan 8.270 nan 0.000 0.415 330 D N -0.871 119.491 120.400 -0.064 0.000 2.312 330 D HA 0.055 4.678 4.640 -0.028 0.000 0.211 330 D C 0.329 176.712 176.300 0.138 0.000 0.964 330 D CA 0.965 55.025 54.000 0.100 0.000 0.877 330 D CB -0.024 40.916 40.800 0.234 0.000 0.924 330 D HN 0.465 nan 8.370 nan 0.000 0.515 331 G N 0.378 109.248 108.800 0.117 0.000 2.385 331 G HA2 -0.123 3.820 3.960 -0.028 0.000 0.294 331 G HA3 -0.123 3.820 3.960 -0.028 0.000 0.294 331 G C 0.158 175.165 174.900 0.178 0.000 1.070 331 G CA 0.549 45.725 45.100 0.128 0.000 1.172 331 G HN 0.580 nan 8.290 nan 0.000 0.516 332 S N -1.562 114.263 115.700 0.209 0.000 2.714 332 S HA 0.888 5.341 4.470 -0.028 0.000 0.280 332 S C -0.123 174.506 174.600 0.048 0.000 1.200 332 S CA 0.040 58.390 58.200 0.250 0.000 0.900 332 S CB 1.398 64.763 63.200 0.275 0.000 1.235 332 S HN 1.908 nan 8.310 nan 0.000 0.512 333 G N -0.070 108.566 108.800 -0.273 0.000 2.590 333 G HA2 0.638 4.581 3.960 -0.028 0.000 0.310 333 G HA3 0.638 4.581 3.960 -0.028 0.000 0.310 333 G C -1.475 172.876 174.900 -0.915 0.000 1.347 333 G CA -0.615 43.797 45.100 -1.146 0.000 0.963 333 G HN 0.741 nan 8.290 nan 0.000 0.494 334 W N 2.614 122.926 121.300 -1.647 0.000 3.002 334 W HA 0.255 4.898 4.660 -0.028 0.000 0.346 334 W C -1.376 174.510 176.519 -1.055 0.000 1.158 334 W CA -1.209 55.408 57.345 -1.213 0.000 1.150 334 W CB 0.983 30.226 29.460 -0.363 0.000 1.446 334 W HN 0.466 nan 8.180 nan 0.000 0.564 335 W N 5.140 126.039 121.300 -0.668 0.000 2.081 335 W HA 0.215 4.858 4.660 -0.028 0.000 0.433 335 W C 0.054 176.601 176.519 0.047 0.000 0.876 335 W CA -0.158 57.017 57.345 -0.283 0.000 1.631 335 W CB -0.232 29.043 29.460 -0.307 0.000 1.757 335 W HN -0.129 nan 8.180 nan 0.000 0.298 336 M N 1.376 121.059 119.600 0.138 0.000 2.235 336 M HA 0.072 4.536 4.480 -0.028 0.000 0.351 336 M C 0.882 177.195 176.300 0.022 0.000 1.178 336 M CA 0.394 55.765 55.300 0.118 0.000 1.143 336 M CB 1.263 33.875 32.600 0.021 0.000 1.530 336 M HN 0.378 nan 8.290 nan 0.000 0.461 337 N N 1.475 120.139 118.700 -0.060 0.000 3.039 337 N HA 0.154 4.878 4.740 -0.028 0.000 0.231 337 N C -0.050 175.375 175.510 -0.142 0.000 1.053 337 N CA -0.009 52.964 53.050 -0.129 0.000 1.191 337 N CB 1.048 39.402 38.487 -0.223 0.000 1.597 337 N HN 0.626 nan 8.380 nan 0.000 0.585 338 K N 0.029 120.306 120.400 -0.204 0.000 3.476 338 K HA 0.236 4.539 4.320 -0.028 0.000 0.165 338 K C -1.221 175.145 176.600 -0.391 0.000 1.182 338 K CA -0.266 55.806 56.287 -0.359 0.000 0.723 338 K CB -0.415 31.798 32.500 -0.478 0.000 0.944 338 K HN 0.342 nan 8.250 nan 0.000 0.478 339 c N -0.121 118.246 118.600 -0.388 0.000 2.426 339 c HA 0.351 4.904 4.570 -0.028 0.000 0.436 339 c C 0.088 174.059 174.090 -0.200 0.000 1.380 339 c CA 0.249 56.361 56.329 -0.362 0.000 2.446 339 c CB -0.111 42.088 42.510 -0.518 0.000 2.794 339 c HN 0.838 nan 8.230 nan 0.000 0.559 340 H N -2.338 116.749 119.070 0.029 0.000 3.014 340 H HA 0.713 5.252 4.556 -0.028 0.000 0.337 340 H C -0.286 175.249 175.328 0.345 0.000 1.320 340 H CA -0.150 56.037 56.048 0.232 0.000 1.128 340 H CB 0.798 30.720 29.762 0.266 0.000 1.862 340 H HN -0.076 nan 8.280 nan 0.000 0.536 341 A N 0.568 123.862 122.820 0.790 0.000 2.140 341 A HA 0.597 4.900 4.320 -0.028 0.000 0.199 341 A C 0.819 178.530 177.584 0.211 0.000 1.416 341 A CA 0.495 52.839 52.037 0.511 0.000 1.018 341 A CB 0.108 19.352 19.000 0.405 0.000 1.117 341 A HN 1.077 nan 8.150 nan 0.000 0.480 342 G N -0.633 108.307 108.800 0.233 0.000 2.683 342 G HA2 0.529 4.472 3.960 -0.028 0.000 0.299 342 G HA3 0.529 4.472 3.960 -0.028 0.000 0.299 342 G C -1.346 173.644 174.900 0.149 0.000 1.432 342 G CA -0.141 44.932 45.100 -0.044 0.000 0.978 342 G HN 0.346 nan 8.290 nan 0.000 0.513 343 H N 3.947 122.890 119.070 -0.212 0.000 2.974 343 H HA 0.210 4.749 4.556 -0.028 0.000 0.285 343 H C 0.210 175.062 175.328 -0.794 0.000 1.227 343 H CA -0.723 54.792 56.048 -0.888 0.000 1.569 343 H CB 1.029 30.183 29.762 -1.014 0.000 1.648 343 H HN 0.358 nan 8.280 nan 0.000 0.521 344 L N 2.423 123.088 121.223 -0.931 0.000 2.492 344 L HA 0.035 4.359 4.340 -0.028 0.000 0.223 344 L C 0.631 177.183 176.870 -0.530 0.000 1.132 344 L CA 0.315 54.864 54.840 -0.484 0.000 0.850 344 L CB -0.114 41.936 42.059 -0.016 0.000 0.966 344 L HN 0.499 nan 8.230 nan 0.000 0.454 345 N N 0.956 119.246 118.700 -0.683 0.000 2.451 345 N HA 0.144 4.867 4.740 -0.028 0.000 0.264 345 N C 0.559 175.730 175.510 -0.566 0.000 1.167 345 N CA 0.057 52.874 53.050 -0.387 0.000 0.898 345 N CB 0.551 39.161 38.487 0.204 0.000 1.176 345 N HN 0.135 nan 8.380 nan 0.000 0.507 346 G N -0.716 107.559 108.800 -0.875 0.000 2.557 346 G HA2 0.347 4.291 3.960 -0.028 0.000 0.292 346 G HA3 0.347 4.291 3.960 -0.028 0.000 0.292 346 G C -0.000 174.685 174.900 -0.359 0.000 1.237 346 G CA -0.389 44.276 45.100 -0.726 0.000 0.978 346 G HN 0.029 nan 8.290 nan 0.000 0.498 347 V N -0.055 119.698 119.914 -0.269 0.000 2.740 347 V HA -0.007 4.097 4.120 -0.028 0.000 0.303 347 V C -0.253 175.631 176.094 -0.350 0.000 1.054 347 V CA 0.038 62.160 62.300 -0.297 0.000 1.106 347 V CB 0.845 32.394 31.823 -0.457 0.000 0.957 347 V HN 0.510 nan 8.190 nan 0.000 0.486 348 Y N 5.631 125.717 120.300 -0.358 0.000 2.627 348 Y HA 0.347 4.880 4.550 -0.028 0.000 0.347 348 Y C -0.274 175.474 175.900 -0.252 0.000 1.099 348 Y CA -0.789 57.178 58.100 -0.221 0.000 1.408 348 Y CB -0.183 38.217 38.460 -0.101 0.000 1.247 348 Y HN 0.559 nan 8.280 nan 0.000 0.506 349 Y N 3.789 124.010 120.300 -0.130 0.000 2.539 349 Y HA 0.150 4.683 4.550 -0.028 0.000 0.352 349 Y C 0.630 176.469 175.900 -0.103 0.000 1.004 349 Y CA -0.334 57.700 58.100 -0.110 0.000 1.278 349 Y CB 0.269 38.581 38.460 -0.247 0.000 1.136 349 Y HN 0.488 nan 8.280 nan 0.000 0.528 350 Q N 2.150 122.032 119.800 0.138 0.000 2.263 350 Q HA 0.302 4.625 4.340 -0.028 0.000 0.289 350 Q C 1.092 176.780 176.000 -0.521 0.000 1.061 350 Q CA 1.432 57.221 55.803 -0.023 0.000 0.927 350 Q CB 0.288 29.078 28.738 0.085 0.000 1.154 350 Q HN 0.951 nan 8.270 nan 0.000 0.378 351 G N 2.275 110.152 108.800 -1.538 0.000 2.254 351 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.225 351 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.225 351 G C 0.898 174.766 174.900 -1.721 0.000 1.003 351 G CA 0.384 44.653 45.100 -1.385 0.000 0.622 351 G HN 1.741 nan 8.290 nan 0.000 0.507 352 G N -1.356 106.570 108.800 -1.456 0.000 2.458 352 G HA2 -0.169 3.774 3.960 -0.028 0.000 0.237 352 G HA3 -0.169 3.774 3.960 -0.028 0.000 0.237 352 G C 0.517 175.229 174.900 -0.313 0.000 1.113 352 G CA 1.264 45.841 45.100 -0.871 0.000 0.655 352 G HN 1.829 nan 8.290 nan 0.000 0.513 353 T N 2.113 116.592 114.554 -0.124 0.000 2.728 353 T HA 0.586 4.919 4.350 -0.028 0.000 0.296 353 T C -0.303 174.452 174.700 0.092 0.000 0.940 353 T CA 0.488 62.662 62.100 0.123 0.000 1.013 353 T CB 0.765 69.690 68.868 0.095 0.000 0.912 353 T HN 0.883 nan 8.240 nan 0.000 0.484 354 Y N 1.043 121.289 120.300 -0.089 0.000 2.634 354 Y HA 0.843 5.376 4.550 -0.028 0.000 0.340 354 Y C -0.117 175.737 175.900 -0.077 0.000 1.058 354 Y CA -1.635 56.331 58.100 -0.223 0.000 1.081 354 Y CB 1.014 39.029 38.460 -0.740 0.000 1.295 354 Y HN 0.581 nan 8.280 nan 0.000 0.487 355 S N 0.327 115.832 115.700 -0.325 0.000 2.900 355 S HA 0.383 4.837 4.470 -0.028 0.000 0.320 355 S C 0.358 174.584 174.600 -0.624 0.000 1.130 355 S CA -0.582 57.208 58.200 -0.684 0.000 0.863 355 S CB 1.694 64.582 63.200 -0.520 0.000 1.295 355 S HN 0.911 nan 8.310 nan 0.000 0.596 356 K N -0.288 119.535 120.400 -0.961 0.000 2.366 356 K HA 0.191 4.494 4.320 -0.028 0.000 0.198 356 K C 1.170 177.677 176.600 -0.155 0.000 1.044 356 K CA 0.790 56.807 56.287 -0.449 0.000 0.973 356 K CB -0.497 31.718 32.500 -0.475 0.000 0.767 356 K HN 0.686 nan 8.250 nan 0.000 0.475 357 A N 0.629 123.335 122.820 -0.191 0.000 2.579 357 A HA 0.138 4.441 4.320 -0.028 0.000 0.273 357 A C 0.669 178.241 177.584 -0.019 0.000 1.363 357 A CA -0.127 51.854 52.037 -0.094 0.000 0.953 357 A CB 0.015 18.948 19.000 -0.113 0.000 1.034 357 A HN 0.203 nan 8.150 nan 0.000 0.536 358 S N -0.316 115.414 115.700 0.050 0.000 2.539 358 S HA 0.161 4.614 4.470 -0.028 0.000 0.221 358 S C 0.555 175.268 174.600 0.188 0.000 0.987 358 S CA 0.568 58.855 58.200 0.145 0.000 0.929 358 S CB 0.276 63.601 63.200 0.209 0.000 0.832 358 S HN 0.830 nan 8.310 nan 0.000 0.492 359 T N -1.351 113.278 114.554 0.125 0.000 2.821 359 T HA 0.427 4.760 4.350 -0.028 0.000 0.306 359 T C -3.187 171.508 174.700 -0.008 0.000 1.313 359 T CA -1.404 60.751 62.100 0.092 0.000 1.012 359 T CB 1.295 70.251 68.868 0.147 0.000 1.298 359 T HN -0.338 nan 8.240 nan 0.000 0.502 360 P HA 0.285 nan 4.420 nan 0.000 0.258 360 P C 0.250 177.456 177.300 -0.156 0.000 1.319 360 P CA 0.169 63.230 63.100 -0.065 0.000 0.785 360 P CB -0.074 31.607 31.700 -0.032 0.000 1.252 361 N N -2.799 115.729 118.700 -0.288 0.000 1.941 361 N HA 0.065 4.788 4.740 -0.028 0.000 0.229 361 N C 1.000 176.254 175.510 -0.426 0.000 1.397 361 N CA 0.761 53.497 53.050 -0.524 0.000 0.824 361 N CB 0.619 38.347 38.487 -1.265 0.000 1.083 361 N HN 0.088 nan 8.380 nan 0.000 0.488 362 G N 1.516 110.194 108.800 -0.202 0.000 2.160 362 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.251 362 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.251 362 G C -0.151 174.903 174.900 0.256 0.000 1.008 362 G CA 0.014 45.137 45.100 0.038 0.000 0.724 362 G HN 0.421 nan 8.290 nan 0.000 0.514 363 Y N 0.937 121.383 120.300 0.243 0.000 2.578 363 Y HA 0.243 4.776 4.550 -0.028 0.000 0.339 363 Y C 1.199 177.269 175.900 0.283 0.000 1.231 363 Y CA -0.099 58.128 58.100 0.213 0.000 1.461 363 Y CB 0.572 39.140 38.460 0.180 0.000 1.323 363 Y HN 0.321 nan 8.280 nan 0.000 0.590 364 D N 1.149 121.713 120.400 0.274 0.000 3.139 364 D HA -0.014 4.609 4.640 -0.028 0.000 0.268 364 D C -0.407 176.067 176.300 0.289 0.000 1.322 364 D CA -0.474 53.577 54.000 0.085 0.000 0.940 364 D CB -1.075 39.425 40.800 -0.499 0.000 1.050 364 D HN 0.730 nan 8.370 nan 0.000 0.503 365 N N -0.244 118.668 118.700 0.353 0.000 2.843 365 N HA 0.193 4.916 4.740 -0.028 0.000 0.284 365 N C 0.395 175.944 175.510 0.065 0.000 1.274 365 N CA -0.763 52.437 53.050 0.249 0.000 1.045 365 N CB 0.398 39.040 38.487 0.258 0.000 1.370 365 N HN 0.185 nan 8.380 nan 0.000 0.525 366 G N 0.282 109.059 108.800 -0.038 0.000 2.820 366 G HA2 0.457 4.400 3.960 -0.028 0.000 0.291 366 G HA3 0.457 4.400 3.960 -0.028 0.000 0.291 366 G C -0.179 174.550 174.900 -0.286 0.000 1.323 366 G CA -1.045 43.936 45.100 -0.198 0.000 1.055 366 G HN 0.307 nan 8.290 nan 0.000 0.520 367 I N 1.782 122.184 120.570 -0.281 0.000 2.278 367 I HA 0.193 4.346 4.170 -0.028 0.000 0.300 367 I C 0.276 176.319 176.117 -0.123 0.000 1.174 367 I CA 0.264 61.381 61.300 -0.305 0.000 1.347 367 I CB -0.750 37.059 38.000 -0.319 0.000 1.473 367 I HN 0.272 nan 8.210 nan 0.000 0.595 368 I N 2.043 122.563 120.570 -0.083 0.000 2.863 368 I HA 0.586 4.739 4.170 -0.028 0.000 0.311 368 I C -1.083 175.166 176.117 0.220 0.000 1.026 368 I CA -0.666 60.688 61.300 0.089 0.000 1.077 368 I CB 2.909 40.947 38.000 0.063 0.000 1.262 368 I HN 0.572 nan 8.210 nan 0.000 0.461 369 W N 4.520 125.844 121.300 0.041 0.000 2.183 369 W HA 0.402 5.045 4.660 -0.028 0.000 0.289 369 W C 0.430 176.957 176.519 0.013 0.000 1.029 369 W CA -0.156 57.216 57.345 0.045 0.000 1.264 369 W CB 1.645 31.140 29.460 0.059 0.000 1.232 369 W HN 0.973 nan 8.180 nan 0.000 0.311 370 A N 1.825 124.514 122.820 -0.218 0.000 1.957 370 A HA -0.407 3.896 4.320 -0.028 0.000 0.224 370 A C 2.084 179.262 177.584 -0.676 0.000 1.287 370 A CA 3.766 55.406 52.037 -0.661 0.000 0.682 370 A CB -1.187 17.096 19.000 -1.195 0.000 0.833 370 A HN 0.744 nan 8.150 nan 0.000 0.482 371 T N -5.410 108.927 114.554 -0.360 0.000 2.803 371 T HA -0.201 4.132 4.350 -0.028 0.000 0.269 371 T C 1.464 176.336 174.700 0.287 0.000 1.052 371 T CA 1.540 63.664 62.100 0.040 0.000 1.136 371 T CB -0.295 68.631 68.868 0.096 0.000 0.864 371 T HN 0.617 nan 8.240 nan 0.000 0.467 372 W N 2.228 123.631 121.300 0.172 0.000 2.816 372 W HA 0.391 5.034 4.660 -0.028 0.000 0.302 372 W C 0.742 177.325 176.519 0.107 0.000 1.063 372 W CA 0.352 57.806 57.345 0.181 0.000 1.644 372 W CB 0.140 29.750 29.460 0.250 0.000 1.201 372 W HN -0.075 nan 8.180 nan 0.000 0.506 373 K N -0.009 120.520 120.400 0.215 0.000 2.245 373 K HA 0.248 4.551 4.320 -0.028 0.000 0.234 373 K C 0.023 176.662 176.600 0.065 0.000 1.021 373 K CA -0.502 55.782 56.287 -0.005 0.000 0.898 373 K CB 0.316 32.844 32.500 0.047 0.000 1.163 373 K HN -0.072 nan 8.250 nan 0.000 0.459 374 T N -0.293 114.295 114.554 0.056 0.000 2.802 374 T HA 0.013 4.346 4.350 -0.028 0.000 0.305 374 T C 1.288 176.051 174.700 0.106 0.000 1.053 374 T CA 0.026 62.188 62.100 0.103 0.000 1.058 374 T CB 0.452 69.410 68.868 0.150 0.000 0.988 374 T HN 0.649 nan 8.240 nan 0.000 0.539 375 R N 0.631 121.133 120.500 0.004 0.000 2.316 375 R HA 0.045 4.368 4.340 -0.028 0.000 0.202 375 R C 0.471 176.541 176.300 -0.383 0.000 1.029 375 R CA 0.792 56.776 56.100 -0.193 0.000 1.018 375 R CB -0.193 29.875 30.300 -0.387 0.000 0.888 375 R HN 0.715 nan 8.270 nan 0.000 0.471 376 W N 0.078 121.365 121.300 -0.022 0.000 2.937 376 W HA 0.279 4.922 4.660 -0.028 0.000 0.435 376 W C -0.840 175.711 176.519 0.053 0.000 0.912 376 W CA -0.863 56.265 57.345 -0.361 0.000 2.209 376 W CB 0.258 29.425 29.460 -0.489 0.000 1.144 376 W HN -0.026 nan 8.180 nan 0.000 0.762 377 Y N 1.060 121.521 120.300 0.268 0.000 2.349 377 Y HA 0.470 5.003 4.550 -0.028 0.000 0.324 377 Y C -0.249 175.824 175.900 0.288 0.000 1.005 377 Y CA -1.489 56.771 58.100 0.266 0.000 1.240 377 Y CB 1.210 39.764 38.460 0.156 0.000 1.117 377 Y HN -0.236 nan 8.280 nan 0.000 0.463 378 S N 7.210 122.879 115.700 -0.052 0.000 2.475 378 S HA 0.472 4.925 4.470 -0.028 0.000 0.281 378 S C 0.074 174.543 174.600 -0.219 0.000 1.198 378 S CA -0.852 57.278 58.200 -0.117 0.000 1.063 378 S CB 0.017 63.154 63.200 -0.105 0.000 0.972 378 S HN 0.637 nan 8.310 nan 0.000 0.486 379 M N 4.090 123.592 119.600 -0.163 0.000 2.228 379 M HA 0.094 4.557 4.480 -0.028 0.000 0.303 379 M C 1.470 177.555 176.300 -0.358 0.000 1.099 379 M CA 0.563 55.767 55.300 -0.159 0.000 1.171 379 M CB -0.172 32.366 32.600 -0.103 0.000 1.412 379 M HN 0.734 nan 8.290 nan 0.000 0.447 380 K N 0.613 120.616 120.400 -0.661 0.000 2.284 380 K HA 0.087 4.390 4.320 -0.028 0.000 0.198 380 K C -0.039 176.256 176.600 -0.508 0.000 1.048 380 K CA 0.928 56.510 56.287 -1.175 0.000 0.987 380 K CB 0.659 32.079 32.500 -1.801 0.000 0.800 380 K HN 0.516 nan 8.250 nan 0.000 0.486 381 K N -0.165 120.027 120.400 -0.346 0.000 2.512 381 K HA 0.321 4.624 4.320 -0.028 0.000 0.263 381 K C -1.458 175.014 176.600 -0.214 0.000 0.966 381 K CA -0.754 55.406 56.287 -0.212 0.000 0.851 381 K CB 2.458 34.837 32.500 -0.202 0.000 1.395 381 K HN -0.219 nan 8.250 nan 0.000 0.440 382 T N 0.854 115.290 114.554 -0.198 0.000 3.295 382 T HA 0.255 4.588 4.350 -0.028 0.000 0.331 382 T C -1.580 172.979 174.700 -0.235 0.000 1.142 382 T CA -0.597 61.364 62.100 -0.231 0.000 1.078 382 T CB 1.666 70.407 68.868 -0.211 0.000 1.150 382 T HN 0.662 nan 8.240 nan 0.000 0.465 383 T N 3.197 117.583 114.554 -0.280 0.000 2.916 383 T HA 0.742 5.075 4.350 -0.028 0.000 0.298 383 T C -1.247 173.237 174.700 -0.360 0.000 1.031 383 T CA -0.754 61.163 62.100 -0.304 0.000 0.993 383 T CB 0.981 69.686 68.868 -0.270 0.000 1.045 383 T HN 0.501 nan 8.240 nan 0.000 0.454 384 M N 5.267 124.592 119.600 -0.457 0.000 2.085 384 M HA 0.466 4.929 4.480 -0.028 0.000 0.309 384 M C -0.517 175.350 176.300 -0.723 0.000 0.947 384 M CA -0.771 54.155 55.300 -0.622 0.000 0.918 384 M CB 1.910 34.012 32.600 -0.830 0.000 1.504 384 M HN 0.642 nan 8.290 nan 0.000 0.420 385 K N 4.020 124.197 120.400 -0.372 0.000 2.395 385 K HA 0.935 5.238 4.320 -0.028 0.000 0.247 385 K C -1.075 175.700 176.600 0.291 0.000 0.973 385 K CA -0.941 55.330 56.287 -0.027 0.000 0.828 385 K CB 2.592 35.122 32.500 0.049 0.000 1.272 385 K HN 0.775 nan 8.250 nan 0.000 0.439 386 I N -1.427 119.428 120.570 0.474 0.000 3.042 386 I HA 0.754 4.908 4.170 -0.028 0.000 0.310 386 I C -0.958 175.363 176.117 0.339 0.000 1.117 386 I CA -1.341 60.239 61.300 0.467 0.000 1.003 386 I CB 2.153 40.433 38.000 0.466 0.000 1.228 386 I HN 0.869 nan 8.210 nan 0.000 0.443 387 I N 1.969 122.575 120.570 0.060 0.000 2.842 387 I HA 0.403 4.556 4.170 -0.028 0.000 0.296 387 I C -2.901 172.692 176.117 -0.874 0.000 1.538 387 I CA -1.785 59.223 61.300 -0.487 0.000 0.994 387 I CB 2.980 40.307 38.000 -1.123 0.000 1.372 387 I HN 0.391 nan 8.210 nan 0.000 0.478 388 P HA 0.002 nan 4.420 nan 0.000 0.260 388 P C 0.158 177.207 177.300 -0.419 0.000 1.185 388 P CA 0.294 62.843 63.100 -0.918 0.000 0.763 388 P CB 0.125 31.474 31.700 -0.585 0.000 0.776 389 F N 5.126 124.858 119.950 -0.363 0.000 2.087 389 F HA -0.238 4.272 4.527 -0.028 0.000 0.299 389 F C 1.395 177.087 175.800 -0.180 0.000 1.100 389 F CA 1.490 59.369 58.000 -0.200 0.000 1.226 389 F CB -0.583 38.364 39.000 -0.089 0.000 0.983 389 F HN 0.337 nan 8.300 nan 0.000 0.479 390 N N 0.965 119.556 118.700 -0.182 0.000 3.059 390 N HA -0.036 4.687 4.740 -0.028 0.000 0.321 390 N C 0.676 176.021 175.510 -0.274 0.000 1.224 390 N CA 0.504 53.404 53.050 -0.249 0.000 1.197 390 N CB 0.293 38.706 38.487 -0.123 0.000 1.453 390 N HN 0.471 nan 8.380 nan 0.000 0.544 391 R N -0.569 119.726 120.500 -0.341 0.000 1.701 391 R HA 0.066 4.389 4.340 -0.028 0.000 0.046 391 R C -0.507 175.612 176.300 -0.301 0.000 0.798 391 R CA -0.283 55.637 56.100 -0.300 0.000 3.096 391 R CB -0.814 29.282 30.300 -0.339 0.000 0.928 391 R HN 0.211 nan 8.270 nan 0.000 0.548 392 L N 3.432 124.445 121.223 -0.350 0.000 2.436 392 L HA 0.313 4.636 4.340 -0.028 0.000 0.244 392 L C -0.805 175.934 176.870 -0.219 0.000 1.396 392 L CA 1.113 55.805 54.840 -0.248 0.000 1.217 392 L CB -1.212 40.742 42.059 -0.174 0.000 1.420 392 L HN 0.455 nan 8.230 nan 0.000 0.434 393 T N 0.000 114.454 114.554 -0.167 0.000 3.816 393 T HA 0.000 4.333 4.350 -0.028 0.000 0.228 393 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 393 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658