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 2oyh_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 GDAPSAKFFT 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 0.000 175.911 175.900 0.018 0.000 1.272 96 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 96 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 97 E N 1.005 120.995 120.200 -0.349 0.000 6.890 97 E HA 0.094 4.430 4.350 -0.022 0.000 0.195 97 E C -0.120 176.049 176.600 -0.719 0.000 1.108 97 E CA 0.468 56.641 56.400 -0.378 0.000 1.547 97 E CB -0.776 28.780 29.700 -0.239 0.000 0.935 97 E HN 1.006 nan 8.360 nan 0.000 0.290 98 A N 3.392 125.986 122.820 -0.377 0.000 2.256 98 A HA 0.639 4.945 4.320 -0.022 0.000 0.276 98 A C 0.600 178.092 177.584 -0.154 0.000 1.259 98 A CA 0.206 52.105 52.037 -0.230 0.000 0.813 98 A CB 0.310 19.329 19.000 0.032 0.000 1.200 98 A HN 1.045 nan 8.150 nan 0.000 0.506 99 S N -1.236 114.409 115.700 -0.091 0.000 2.589 99 S HA 0.250 4.706 4.470 -0.022 0.000 0.265 99 S C 0.922 175.337 174.600 -0.309 0.000 1.342 99 S CA 0.088 58.205 58.200 -0.138 0.000 1.005 99 S CB 0.064 63.218 63.200 -0.076 0.000 0.909 99 S HN 0.445 nan 8.310 nan 0.000 0.555 100 I N 0.398 120.734 120.570 -0.389 0.000 2.614 100 I HA -0.102 4.054 4.170 -0.022 0.000 0.258 100 I C 1.534 177.384 176.117 -0.445 0.000 1.189 100 I CA 0.874 61.766 61.300 -0.680 0.000 1.462 100 I CB -0.518 37.276 38.000 -0.344 0.000 1.092 100 I HN 0.597 nan 8.210 nan 0.000 0.442 101 L N -0.059 121.031 121.223 -0.222 0.000 2.610 101 L HA -0.041 4.285 4.340 -0.022 0.000 0.232 101 L C 2.027 178.860 176.870 -0.061 0.000 1.149 101 L CA 0.626 55.402 54.840 -0.106 0.000 0.872 101 L CB -0.827 41.194 42.059 -0.063 0.000 0.992 101 L HN 0.184 nan 8.230 nan 0.000 0.447 102 T N -2.413 112.094 114.554 -0.078 0.000 3.031 102 T HA -0.018 4.319 4.350 -0.022 0.000 0.254 102 T C 1.651 176.431 174.700 0.134 0.000 1.060 102 T CA 0.371 62.489 62.100 0.031 0.000 1.135 102 T CB -0.117 68.785 68.868 0.057 0.000 0.896 102 T HN 0.435 nan 8.240 nan 0.000 0.472 103 H N 0.703 119.773 119.070 -0.000 0.000 2.460 103 H HA -0.112 4.431 4.556 -0.022 0.000 0.297 103 H C 1.862 177.198 175.328 0.014 0.000 1.103 103 H CA 0.976 57.026 56.048 0.004 0.000 1.292 103 H CB 0.108 29.867 29.762 -0.004 0.000 1.376 103 H HN 0.265 nan 8.280 nan 0.000 0.531 104 D N -0.344 120.136 120.400 0.133 0.000 2.162 104 D HA -0.061 4.565 4.640 -0.022 0.000 0.203 104 D C 2.093 178.438 176.300 0.076 0.000 0.967 104 D CA 0.843 54.892 54.000 0.082 0.000 0.840 104 D CB 0.205 41.035 40.800 0.051 0.000 0.972 104 D HN 0.122 nan 8.370 nan 0.000 0.482 105 S N -1.114 114.631 115.700 0.074 0.000 2.406 105 S HA -0.073 4.383 4.470 -0.022 0.000 0.224 105 S C 1.916 176.577 174.600 0.102 0.000 1.030 105 S CA 0.561 58.804 58.200 0.073 0.000 0.958 105 S CB -0.066 63.163 63.200 0.047 0.000 0.811 105 S HN 0.137 nan 8.310 nan 0.000 0.489 106 S N 1.309 117.070 115.700 0.103 0.000 2.368 106 S HA 0.017 4.474 4.470 -0.022 0.000 0.224 106 S C 1.823 176.505 174.600 0.136 0.000 1.029 106 S CA 0.514 58.786 58.200 0.121 0.000 0.988 106 S CB -0.313 62.944 63.200 0.094 0.000 0.838 106 S HN 0.289 nan 8.310 nan 0.000 0.462 107 I N 1.908 122.534 120.570 0.093 0.000 2.264 107 I HA -0.105 4.051 4.170 -0.022 0.000 0.248 107 I C 2.420 178.579 176.117 0.070 0.000 1.111 107 I CA 1.435 62.772 61.300 0.062 0.000 1.382 107 I CB -0.858 37.168 38.000 0.044 0.000 1.060 107 I HN 0.369 nan 8.210 nan 0.000 0.418 108 R N -1.129 119.427 120.500 0.092 0.000 2.119 108 R HA -0.185 4.141 4.340 -0.022 0.000 0.222 108 R C 2.257 178.625 176.300 0.113 0.000 1.088 108 R CA 0.886 57.038 56.100 0.087 0.000 0.984 108 R CB -0.499 29.851 30.300 0.083 0.000 0.884 108 R HN 0.284 nan 8.270 nan 0.000 0.447 109 Y N 1.876 122.194 120.300 0.031 0.000 2.207 109 Y HA -0.204 4.337 4.550 -0.015 0.000 0.287 109 Y C 1.766 177.691 175.900 0.041 0.000 1.156 109 Y CA 1.443 59.563 58.100 0.033 0.000 1.182 109 Y CB -0.208 38.270 38.460 0.029 0.000 0.979 109 Y HN -0.055 nan 8.280 nan 0.000 0.521 110 L N -0.395 120.807 121.223 -0.035 0.000 2.044 110 L HA -0.226 4.101 4.340 -0.022 0.000 0.205 110 L C 2.457 179.301 176.870 -0.045 0.000 1.075 110 L CA 1.543 56.322 54.840 -0.100 0.000 0.747 110 L CB -0.785 41.273 42.059 -0.003 0.000 0.903 110 L HN 0.208 nan 8.230 nan 0.000 0.435 111 Q N 0.069 119.873 119.800 0.008 0.000 2.181 111 Q HA -0.227 4.100 4.340 -0.022 0.000 0.205 111 Q C 2.023 178.065 176.000 0.070 0.000 0.980 111 Q CA 1.525 57.370 55.803 0.070 0.000 0.862 111 Q CB -0.068 28.701 28.738 0.051 0.000 0.905 111 Q HN 0.578 nan 8.270 nan 0.000 0.429 112 E N 0.668 120.856 120.200 -0.020 0.000 2.028 112 E HA -0.146 4.191 4.350 -0.022 0.000 0.190 112 E C 2.192 178.734 176.600 -0.098 0.000 0.984 112 E CA 1.274 57.643 56.400 -0.051 0.000 0.800 112 E CB -0.254 29.412 29.700 -0.058 0.000 0.758 112 E HN 0.511 nan 8.360 nan 0.000 0.448 113 I N -0.645 119.806 120.570 -0.198 0.000 2.394 113 I HA -0.217 3.940 4.170 -0.022 0.000 0.251 113 I C 2.566 178.634 176.117 -0.083 0.000 1.136 113 I CA 1.109 62.301 61.300 -0.179 0.000 1.425 113 I CB -0.483 37.344 38.000 -0.288 0.000 1.079 113 I HN 0.031 nan 8.210 nan 0.000 0.425 114 Y N 2.984 123.208 120.300 -0.127 0.000 2.128 114 Y HA -0.257 4.289 4.550 -0.007 0.000 0.284 114 Y C 2.107 177.971 175.900 -0.060 0.000 1.154 114 Y CA 2.170 60.222 58.100 -0.080 0.000 1.149 114 Y CB -0.960 37.460 38.460 -0.066 0.000 0.976 114 Y HN 0.267 nan 8.280 nan 0.000 0.505 115 N N -0.806 117.706 118.700 -0.313 0.000 2.244 115 N HA -0.183 4.544 4.740 -0.022 0.000 0.183 115 N C 2.059 177.418 175.510 -0.251 0.000 1.016 115 N CA 0.969 53.806 53.050 -0.355 0.000 0.866 115 N CB -0.290 38.126 38.487 -0.119 0.000 0.980 115 N HN 0.324 nan 8.380 nan 0.000 0.430 116 S N 1.208 116.807 115.700 -0.169 0.000 2.348 116 S HA -0.114 4.342 4.470 -0.022 0.000 0.221 116 S C 1.620 176.139 174.600 -0.134 0.000 1.033 116 S CA 1.295 59.422 58.200 -0.122 0.000 1.010 116 S CB -0.369 62.776 63.200 -0.092 0.000 0.891 116 S HN 0.307 nan 8.310 nan 0.000 0.442 117 N N 1.081 119.689 118.700 -0.153 0.000 2.061 117 N HA -0.155 4.571 4.740 -0.022 0.000 0.193 117 N C 1.895 177.309 175.510 -0.160 0.000 1.030 117 N CA 1.287 54.258 53.050 -0.131 0.000 0.856 117 N CB -0.324 38.097 38.487 -0.110 0.000 1.023 117 N HN 0.449 nan 8.380 nan 0.000 0.424 118 N N 1.147 119.685 118.700 -0.270 0.000 2.036 118 N HA -0.226 4.500 4.740 -0.022 0.000 0.195 118 N C 1.861 177.280 175.510 -0.151 0.000 1.037 118 N CA 1.384 54.284 53.050 -0.251 0.000 0.855 118 N CB -0.165 38.086 38.487 -0.393 0.000 1.033 118 N HN 0.251 nan 8.380 nan 0.000 0.423 119 Q N 1.488 121.204 119.800 -0.141 0.000 2.096 119 Q HA -0.085 4.242 4.340 -0.022 0.000 0.204 119 Q C 1.642 177.600 176.000 -0.069 0.000 0.982 119 Q CA 1.708 57.456 55.803 -0.091 0.000 0.850 119 Q CB -0.088 28.602 28.738 -0.080 0.000 0.901 119 Q HN 0.277 nan 8.270 nan 0.000 0.422 120 K N -0.381 119.976 120.400 -0.071 0.000 2.148 120 K HA -0.043 4.263 4.320 -0.022 0.000 0.204 120 K C 2.041 178.614 176.600 -0.046 0.000 1.050 120 K CA 1.266 57.522 56.287 -0.052 0.000 0.942 120 K CB -0.078 32.393 32.500 -0.048 0.000 0.724 120 K HN 0.300 nan 8.250 nan 0.000 0.446 121 I N 0.406 120.942 120.570 -0.056 0.000 2.233 121 I HA -0.234 3.923 4.170 -0.022 0.000 0.243 121 I C 2.114 178.208 176.117 -0.038 0.000 1.093 121 I CA 0.869 62.142 61.300 -0.044 0.000 1.380 121 I CB -0.192 37.778 38.000 -0.050 0.000 1.067 121 I HN -0.102 nan 8.210 nan 0.000 0.413 122 V N 1.386 121.273 119.914 -0.045 0.000 2.469 122 V HA -0.289 3.818 4.120 -0.022 0.000 0.251 122 V C 1.915 177.992 176.094 -0.028 0.000 1.064 122 V CA 2.074 64.352 62.300 -0.036 0.000 1.066 122 V CB -0.928 30.871 31.823 -0.040 0.000 0.667 122 V HN 0.453 nan 8.190 nan 0.000 0.461 123 N N -0.511 118.170 118.700 -0.030 0.000 2.354 123 N HA -0.041 4.686 4.740 -0.022 0.000 0.179 123 N C 1.419 176.917 175.510 -0.020 0.000 1.021 123 N CA 0.609 53.645 53.050 -0.024 0.000 0.887 123 N CB -0.190 38.282 38.487 -0.025 0.000 0.974 123 N HN 0.382 nan 8.380 nan 0.000 0.437 124 L N 1.225 122.435 121.223 -0.021 0.000 2.095 124 L HA 0.047 4.374 4.340 -0.022 0.000 0.204 124 L C 1.596 178.457 176.870 -0.014 0.000 1.080 124 L CA 1.655 56.485 54.840 -0.017 0.000 0.759 124 L CB -0.320 41.729 42.059 -0.017 0.000 0.914 124 L HN -0.043 nan 8.230 nan 0.000 0.439 125 K N -0.333 120.058 120.400 -0.016 0.000 2.103 125 K HA -0.219 4.088 4.320 -0.022 0.000 0.207 125 K C 1.970 178.563 176.600 -0.012 0.000 1.048 125 K CA 1.912 58.191 56.287 -0.013 0.000 0.930 125 K CB -0.166 32.325 32.500 -0.014 0.000 0.716 125 K HN 0.489 nan 8.250 nan 0.000 0.444 126 E N 0.735 120.927 120.200 -0.013 0.000 2.051 126 E HA -0.160 4.177 4.350 -0.022 0.000 0.192 126 E C 1.969 178.563 176.600 -0.010 0.000 0.991 126 E CA 1.073 57.466 56.400 -0.012 0.000 0.799 126 E CB 0.089 29.781 29.700 -0.013 0.000 0.748 126 E HN 0.194 nan 8.360 nan 0.000 0.449 127 K N 0.452 120.846 120.400 -0.011 0.000 2.147 127 K HA -0.116 4.190 4.320 -0.022 0.000 0.205 127 K C 2.120 178.715 176.600 -0.008 0.000 1.049 127 K CA 0.883 57.164 56.287 -0.009 0.000 0.936 127 K CB -0.001 32.493 32.500 -0.009 0.000 0.722 127 K HN 0.022 nan 8.250 nan 0.000 0.446 128 V N 1.132 121.042 119.914 -0.008 0.000 2.427 128 V HA -0.233 3.874 4.120 -0.022 0.000 0.248 128 V C 2.315 178.406 176.094 -0.006 0.000 1.051 128 V CA 1.913 64.209 62.300 -0.007 0.000 1.048 128 V CB -0.555 31.264 31.823 -0.007 0.000 0.666 128 V HN 0.327 nan 8.190 nan 0.000 0.456 129 A N -0.628 122.188 122.820 -0.007 0.000 1.898 129 A HA -0.271 4.036 4.320 -0.022 0.000 0.216 129 A C 2.167 179.747 177.584 -0.006 0.000 1.181 129 A CA 1.815 53.848 52.037 -0.006 0.000 0.620 129 A CB -0.440 18.556 19.000 -0.007 0.000 0.819 129 A HN 0.585 nan 8.150 nan 0.000 0.442 130 Q N -1.101 118.695 119.800 -0.006 0.000 2.167 130 Q HA -0.080 4.247 4.340 -0.022 0.000 0.202 130 Q C 1.992 177.989 176.000 -0.005 0.000 0.970 130 Q CA 1.267 57.066 55.803 -0.006 0.000 0.855 130 Q CB -0.259 28.476 28.738 -0.006 0.000 0.911 130 Q HN 0.619 nan 8.270 nan 0.000 0.438 131 L N 0.870 122.089 121.223 -0.005 0.000 2.056 131 L HA -0.157 4.170 4.340 -0.022 0.000 0.207 131 L C 2.127 178.994 176.870 -0.005 0.000 1.078 131 L CA 1.849 56.686 54.840 -0.005 0.000 0.749 131 L CB -0.399 41.657 42.059 -0.005 0.000 0.901 131 L HN 0.185 nan 8.230 nan 0.000 0.433 132 E N -0.263 119.934 120.200 -0.005 0.000 2.097 132 E HA -0.287 4.050 4.350 -0.022 0.000 0.196 132 E C 1.987 178.584 176.600 -0.004 0.000 1.000 132 E CA 1.345 57.743 56.400 -0.004 0.000 0.804 132 E CB -0.239 29.458 29.700 -0.004 0.000 0.740 132 E HN 0.629 nan 8.360 nan 0.000 0.454 133 A N 0.283 123.100 122.820 -0.005 0.000 2.172 133 A HA -0.138 4.169 4.320 -0.022 0.000 0.216 133 A C 1.846 179.427 177.584 -0.005 0.000 1.154 133 A CA 0.940 52.974 52.037 -0.005 0.000 0.701 133 A CB -0.088 18.909 19.000 -0.005 0.000 0.789 133 A HN 0.251 nan 8.150 nan 0.000 0.465 134 Q N -1.643 118.154 119.800 -0.005 0.000 2.396 134 Q HA 0.079 4.406 4.340 -0.022 0.000 0.209 134 Q C 0.808 176.805 176.000 -0.005 0.000 0.906 134 Q CA 0.553 56.353 55.803 -0.005 0.000 0.927 134 Q CB -0.000 28.735 28.738 -0.005 0.000 1.069 134 Q HN 0.644 nan 8.270 nan 0.000 0.523 135 C N 1.770 121.067 119.300 -0.004 0.000 2.470 135 C HA 0.277 4.724 4.460 -0.022 0.000 0.311 135 C C 1.660 176.647 174.990 -0.004 0.000 1.387 135 C CA -0.471 58.544 59.018 -0.004 0.000 1.783 135 C CB -0.351 27.387 27.740 -0.004 0.000 2.416 135 C HN 0.322 nan 8.230 nan 0.000 0.558 136 Q N 0.906 120.703 119.800 -0.004 0.000 2.304 136 Q HA 0.118 4.445 4.340 -0.022 0.000 0.204 136 Q C 0.638 176.635 176.000 -0.005 0.000 0.936 136 Q CA 0.610 56.410 55.803 -0.004 0.000 0.878 136 Q CB 0.105 28.840 28.738 -0.004 0.000 0.983 136 Q HN 0.716 nan 8.270 nan 0.000 0.516 137 E N 2.533 122.730 120.200 -0.005 0.000 2.398 137 E HA 0.147 4.483 4.350 -0.022 0.000 0.263 137 E C -1.997 174.599 176.600 -0.006 0.000 1.046 137 E CA -1.168 55.228 56.400 -0.006 0.000 0.908 137 E CB 0.086 29.782 29.700 -0.007 0.000 0.963 137 E HN 0.087 nan 8.360 nan 0.000 0.431 138 P HA 0.071 nan 4.420 nan 0.000 0.275 138 P C -0.641 176.655 177.300 -0.008 0.000 1.266 138 P CA -0.574 62.522 63.100 -0.006 0.000 0.793 138 P CB 0.509 32.205 31.700 -0.006 0.000 1.074 139 C N 0.419 119.714 119.300 -0.008 0.000 2.689 139 C HA 0.176 4.623 4.460 -0.022 0.000 0.409 139 C C 0.871 175.854 174.990 -0.012 0.000 1.293 139 C CA 0.005 59.017 59.018 -0.009 0.000 2.136 139 C CB -0.905 26.829 27.740 -0.009 0.000 2.719 139 C HN 0.409 nan 8.230 nan 0.000 0.644 140 K N 2.218 122.610 120.400 -0.014 0.000 2.316 140 K HA 0.157 4.463 4.320 -0.022 0.000 0.289 140 K C -0.234 176.355 176.600 -0.020 0.000 1.070 140 K CA 0.246 56.522 56.287 -0.017 0.000 0.928 140 K CB 0.120 32.609 32.500 -0.017 0.000 1.039 140 K HN 0.618 nan 8.250 nan 0.000 0.480 141 D N 2.710 123.097 120.400 -0.023 0.000 2.312 141 D HA 0.003 4.630 4.640 -0.022 0.000 0.252 141 D C 0.608 176.888 176.300 -0.033 0.000 1.150 141 D CA 0.049 54.034 54.000 -0.025 0.000 0.870 141 D CB 1.339 42.124 40.800 -0.026 0.000 1.153 141 D HN 0.724 nan 8.370 nan 0.000 0.457 142 T N 0.211 114.747 114.554 -0.030 0.000 2.867 142 T HA -0.096 4.240 4.350 -0.022 0.000 0.268 142 T C 1.300 175.974 174.700 -0.043 0.000 1.057 142 T CA 0.422 62.502 62.100 -0.033 0.000 1.136 142 T CB -0.219 68.634 68.868 -0.024 0.000 0.874 142 T HN 0.222 nan 8.240 nan 0.000 0.466 143 V N 1.857 121.746 119.914 -0.043 0.000 2.427 143 V HA 0.439 4.545 4.120 -0.022 0.000 0.268 143 V C -0.775 175.270 176.094 -0.082 0.000 1.046 143 V CA -0.663 61.605 62.300 -0.054 0.000 0.970 143 V CB 0.339 32.139 31.823 -0.038 0.000 1.001 143 V HN 0.502 nan 8.190 nan 0.000 0.476 144 Q N 5.338 125.060 119.800 -0.130 0.000 2.387 144 Q HA 0.641 4.968 4.340 -0.022 0.000 0.273 144 Q C -1.059 174.772 176.000 -0.281 0.000 1.089 144 Q CA -0.836 54.856 55.803 -0.186 0.000 0.824 144 Q CB 3.119 31.730 28.738 -0.211 0.000 1.367 144 Q HN 0.812 nan 8.270 nan 0.000 0.443 145 I N 1.758 122.167 120.570 -0.268 0.000 2.377 145 I HA 0.262 4.418 4.170 -0.022 0.000 0.293 145 I C -0.403 175.499 176.117 -0.358 0.000 0.987 145 I CA -0.729 60.385 61.300 -0.310 0.000 1.185 145 I CB 0.981 38.836 38.000 -0.242 0.000 1.341 145 I HN 0.556 nan 8.210 nan 0.000 0.455 146 H N 3.389 122.203 119.070 -0.427 0.000 2.679 146 H HA 0.060 4.603 4.556 -0.022 0.000 0.369 146 H C 0.057 175.289 175.328 -0.159 0.000 1.178 146 H CA 0.047 55.870 56.048 -0.375 0.000 1.419 146 H CB 0.685 29.996 29.762 -0.752 0.000 1.458 146 H HN 0.536 nan 8.280 nan 0.000 0.605 147 D N 0.597 121.039 120.400 0.069 0.000 2.162 147 D HA 0.017 4.644 4.640 -0.022 0.000 0.203 147 D C -0.025 176.363 176.300 0.148 0.000 0.967 147 D CA 0.440 54.499 54.000 0.098 0.000 0.840 147 D CB 0.030 40.868 40.800 0.064 0.000 0.972 147 D HN 0.327 nan 8.370 nan 0.000 0.482 148 I N 0.859 121.545 120.570 0.193 0.000 2.752 148 I HA 0.035 4.192 4.170 -0.022 0.000 0.289 148 I C 0.837 177.092 176.117 0.230 0.000 1.197 148 I CA 0.724 62.141 61.300 0.195 0.000 1.432 148 I CB 0.300 38.429 38.000 0.215 0.000 1.359 148 I HN -0.160 nan 8.210 nan 0.000 0.571 149 T N 3.265 117.895 114.554 0.127 0.000 2.888 149 T HA 0.938 5.274 4.350 -0.022 0.000 0.288 149 T C -0.285 174.430 174.700 0.024 0.000 1.063 149 T CA -0.025 62.136 62.100 0.101 0.000 1.010 149 T CB 1.626 70.550 68.868 0.093 0.000 1.214 149 T HN 0.934 nan 8.240 nan 0.000 0.533 150 G N 0.681 109.477 108.800 -0.007 0.000 2.341 150 G HA2 0.284 4.230 3.960 -0.022 0.000 0.299 150 G HA3 0.284 4.230 3.960 -0.022 0.000 0.299 150 G C -0.203 174.669 174.900 -0.045 0.000 1.274 150 G CA -0.432 44.649 45.100 -0.031 0.000 0.853 150 G HN 0.663 nan 8.290 nan 0.000 0.493 151 K N -0.259 120.121 120.400 -0.033 0.000 2.155 151 K HA 0.168 4.474 4.320 -0.022 0.000 0.203 151 K C 0.268 176.862 176.600 -0.011 0.000 1.052 151 K CA 1.835 58.112 56.287 -0.015 0.000 0.948 151 K CB -0.073 32.435 32.500 0.015 0.000 0.728 151 K HN 0.683 nan 8.250 nan 0.000 0.448 152 D N -3.513 116.877 120.400 -0.017 0.000 2.713 152 D HA 0.084 4.710 4.640 -0.022 0.000 0.306 152 D C 0.163 176.425 176.300 -0.064 0.000 1.299 152 D CA -0.783 53.215 54.000 -0.003 0.000 0.823 152 D CB 0.205 41.077 40.800 0.120 0.000 1.353 152 D HN -0.212 nan 8.370 nan 0.000 0.447 153 c N -0.795 117.764 118.600 -0.068 0.000 2.410 153 c HA -0.089 4.468 4.570 -0.022 0.000 0.281 153 c C 2.314 176.291 174.090 -0.189 0.000 1.318 153 c CA 1.374 57.602 56.329 -0.169 0.000 1.776 153 c CB -1.051 41.387 42.510 -0.120 0.000 1.942 153 c HN 0.651 nan 8.230 nan 0.000 0.508 154 Q N 1.348 121.070 119.800 -0.131 0.000 2.123 154 Q HA -0.111 4.215 4.340 -0.022 0.000 0.199 154 Q C 1.717 177.631 176.000 -0.143 0.000 0.966 154 Q CA 1.872 57.577 55.803 -0.163 0.000 0.845 154 Q CB -0.561 28.072 28.738 -0.175 0.000 0.907 154 Q HN 0.599 nan 8.270 nan 0.000 0.439 155 D N -0.504 119.831 120.400 -0.109 0.000 2.178 155 D HA -0.109 4.518 4.640 -0.022 0.000 0.201 155 D C 1.699 177.934 176.300 -0.109 0.000 0.980 155 D CA 0.971 54.916 54.000 -0.091 0.000 0.842 155 D CB -0.063 40.701 40.800 -0.059 0.000 0.948 155 D HN 0.407 nan 8.370 nan 0.000 0.472 156 I N 0.219 120.696 120.570 -0.154 0.000 2.233 156 I HA -0.180 3.977 4.170 -0.022 0.000 0.243 156 I C 2.381 178.376 176.117 -0.204 0.000 1.093 156 I CA 0.946 62.127 61.300 -0.197 0.000 1.380 156 I CB -0.272 37.511 38.000 -0.362 0.000 1.067 156 I HN -0.006 nan 8.210 nan 0.000 0.413 157 A N 0.674 123.356 122.820 -0.230 0.000 2.070 157 A HA -0.199 4.108 4.320 -0.022 0.000 0.220 157 A C 1.910 179.416 177.584 -0.129 0.000 1.159 157 A CA 1.693 53.617 52.037 -0.189 0.000 0.656 157 A CB -0.583 18.304 19.000 -0.187 0.000 0.800 157 A HN 0.408 nan 8.150 nan 0.000 0.453 158 N N -0.075 118.554 118.700 -0.119 0.000 2.354 158 N HA -0.037 4.690 4.740 -0.022 0.000 0.179 158 N C 1.301 176.770 175.510 -0.069 0.000 1.021 158 N CA 0.979 53.975 53.050 -0.091 0.000 0.887 158 N CB -0.184 38.250 38.487 -0.087 0.000 0.974 158 N HN 0.544 nan 8.380 nan 0.000 0.437 159 K N -0.586 119.773 120.400 -0.068 0.000 2.486 159 K HA 0.138 4.444 4.320 -0.022 0.000 0.194 159 K C 0.788 177.368 176.600 -0.033 0.000 1.033 159 K CA 0.573 56.834 56.287 -0.043 0.000 1.004 159 K CB 0.424 32.904 32.500 -0.033 0.000 0.798 159 K HN 0.253 nan 8.250 nan 0.000 0.495 160 G N 0.511 109.284 108.800 -0.045 0.000 2.296 160 G HA2 -0.188 3.758 3.960 -0.022 0.000 0.188 160 G HA3 -0.188 3.758 3.960 -0.022 0.000 0.188 160 G C 0.179 175.062 174.900 -0.028 0.000 1.000 160 G CA -0.252 44.830 45.100 -0.030 0.000 0.672 160 G HN 0.379 nan 8.290 nan 0.000 0.483 161 A N 0.247 123.040 122.820 -0.045 0.000 2.540 161 A HA 0.609 4.916 4.320 -0.022 0.000 0.239 161 A C 1.173 178.718 177.584 -0.065 0.000 1.061 161 A CA 1.850 53.863 52.037 -0.040 0.000 0.758 161 A CB 0.721 19.643 19.000 -0.129 0.000 0.991 161 A HN 0.691 nan 8.150 nan 0.000 0.502 162 K N 0.411 120.792 120.400 -0.032 0.000 2.462 162 K HA 0.074 4.381 4.320 -0.022 0.000 0.201 162 K C 0.634 177.215 176.600 -0.031 0.000 1.268 162 K CA 1.044 57.311 56.287 -0.034 0.000 0.933 162 K CB 0.164 32.657 32.500 -0.012 0.000 1.162 162 K HN 0.858 nan 8.250 nan 0.000 0.527 163 Q N 0.644 120.432 119.800 -0.020 0.000 2.235 163 Q HA 0.483 4.809 4.340 -0.022 0.000 0.250 163 Q C -0.744 175.232 176.000 -0.039 0.000 0.909 163 Q CA -0.669 55.126 55.803 -0.012 0.000 0.910 163 Q CB 1.691 30.448 28.738 0.030 0.000 1.223 163 Q HN -0.103 nan 8.270 nan 0.000 0.432 164 S N 0.817 116.500 115.700 -0.027 0.000 2.564 164 S HA 0.672 5.128 4.470 -0.022 0.000 0.278 164 S C 0.096 174.668 174.600 -0.046 0.000 1.333 164 S CA 0.267 58.409 58.200 -0.096 0.000 1.048 164 S CB 0.874 64.034 63.200 -0.066 0.000 0.900 164 S HN 0.856 nan 8.310 nan 0.000 0.505 165 G N 1.088 109.810 108.800 -0.131 0.000 2.325 165 G HA2 0.321 4.267 3.960 -0.022 0.000 0.295 165 G HA3 0.321 4.267 3.960 -0.022 0.000 0.295 165 G C -1.804 173.119 174.900 0.037 0.000 1.274 165 G CA -1.101 44.025 45.100 0.044 0.000 0.857 165 G HN 0.598 nan 8.290 nan 0.000 0.499 166 L N 0.615 121.869 121.223 0.051 0.000 2.319 166 L HA 0.581 4.908 4.340 -0.022 0.000 0.280 166 L C -0.691 176.051 176.870 -0.213 0.000 1.099 166 L CA -0.308 54.511 54.840 -0.035 0.000 0.828 166 L CB 0.432 42.429 42.059 -0.103 0.000 1.150 166 L HN 0.502 nan 8.230 nan 0.000 0.442 167 Y N 1.796 121.994 120.300 -0.170 0.000 2.609 167 Y HA 0.507 5.044 4.550 -0.022 0.000 0.342 167 Y C -0.543 175.189 175.900 -0.280 0.000 1.058 167 Y CA -0.747 57.252 58.100 -0.167 0.000 1.055 167 Y CB 1.811 40.203 38.460 -0.114 0.000 1.292 167 Y HN 0.198 nan 8.280 nan 0.000 0.476 168 F N 3.072 123.080 119.950 0.098 0.000 2.427 168 F HA 0.613 5.126 4.527 -0.023 0.000 0.346 168 F C 0.054 175.784 175.800 -0.117 0.000 1.120 168 F CA -1.181 56.794 58.000 -0.042 0.000 1.033 168 F CB 1.035 40.013 39.000 -0.037 0.000 1.126 168 F HN 0.249 nan 8.300 nan 0.000 0.462 169 I N 0.445 120.950 120.570 -0.108 0.000 2.892 169 I HA 0.661 4.818 4.170 -0.022 0.000 0.306 169 I C -1.185 174.690 176.117 -0.403 0.000 1.078 169 I CA -1.041 60.114 61.300 -0.241 0.000 1.032 169 I CB 2.520 40.343 38.000 -0.295 0.000 1.229 169 I HN 0.529 nan 8.210 nan 0.000 0.435 170 K N 4.621 124.883 120.400 -0.231 0.000 2.764 170 K HA 0.506 4.813 4.320 -0.022 0.000 0.239 170 K C -2.839 173.730 176.600 -0.051 0.000 1.048 170 K CA -1.345 54.851 56.287 -0.152 0.000 1.057 170 K CB 1.512 33.965 32.500 -0.078 0.000 1.251 170 K HN 0.388 nan 8.250 nan 0.000 0.524 171 P HA -0.085 nan 4.420 nan 0.000 0.269 171 P C 0.822 178.143 177.300 0.035 0.000 1.211 171 P CA -0.390 62.732 63.100 0.037 0.000 0.781 171 P CB 0.608 32.356 31.700 0.080 0.000 0.877 172 L N 2.546 123.787 121.223 0.029 0.000 1.997 172 L HA -0.242 4.085 4.340 -0.022 0.000 0.216 172 L C 1.813 178.698 176.870 0.025 0.000 1.074 172 L CA 2.130 56.984 54.840 0.023 0.000 0.763 172 L CB -0.794 41.278 42.059 0.022 0.000 0.890 172 L HN 0.361 nan 8.230 nan 0.000 0.434 173 K N -0.664 119.751 120.400 0.025 0.000 2.418 173 K HA 0.191 4.498 4.320 -0.022 0.000 0.195 173 K C 0.814 177.442 176.600 0.047 0.000 1.035 173 K CA 0.378 56.682 56.287 0.028 0.000 1.003 173 K CB -0.191 32.318 32.500 0.014 0.000 0.793 173 K HN 0.346 nan 8.250 nan 0.000 0.494 174 A N 2.147 125.008 122.820 0.068 0.000 2.546 174 A HA -0.030 4.276 4.320 -0.022 0.000 0.243 174 A C 0.605 178.239 177.584 0.082 0.000 1.063 174 A CA -0.155 51.948 52.037 0.110 0.000 0.757 174 A CB 0.118 19.230 19.000 0.188 0.000 0.991 174 A HN 0.219 nan 8.150 nan 0.000 0.503 175 N N 0.476 119.224 118.700 0.081 0.000 2.354 175 N HA -0.031 4.696 4.740 -0.022 0.000 0.179 175 N C 0.524 176.068 175.510 0.056 0.000 1.021 175 N CA 0.974 54.059 53.050 0.057 0.000 0.887 175 N CB 0.106 38.623 38.487 0.050 0.000 0.974 175 N HN 0.835 nan 8.380 nan 0.000 0.437 176 Q N -0.361 119.493 119.800 0.090 0.000 2.482 176 Q HA 0.155 4.482 4.340 -0.022 0.000 0.286 176 Q C -1.230 174.854 176.000 0.141 0.000 1.007 176 Q CA -0.771 55.079 55.803 0.079 0.000 0.801 176 Q CB 2.031 30.810 28.738 0.068 0.000 1.455 176 Q HN 0.123 nan 8.270 nan 0.000 0.398 177 Q N 1.081 120.912 119.800 0.051 0.000 2.382 177 Q HA 0.557 4.883 4.340 -0.022 0.000 0.229 177 Q C -0.886 175.231 176.000 0.194 0.000 1.006 177 Q CA -0.330 55.476 55.803 0.006 0.000 0.916 177 Q CB 0.689 29.351 28.738 -0.126 0.000 1.235 177 Q HN 0.444 nan 8.270 nan 0.000 0.512 178 F N -1.997 118.070 119.950 0.194 0.000 2.662 178 F HA 0.592 5.105 4.527 -0.022 0.000 0.312 178 F C -1.718 174.280 175.800 0.329 0.000 1.113 178 F CA -1.672 56.475 58.000 0.244 0.000 0.951 178 F CB 0.750 39.805 39.000 0.093 0.000 1.344 178 F HN 0.481 nan 8.300 nan 0.000 0.462 179 L N 2.898 124.330 121.223 0.348 0.000 2.375 179 L HA 0.836 5.162 4.340 -0.022 0.000 0.271 179 L C -0.409 176.489 176.870 0.047 0.000 1.107 179 L CA -0.468 54.331 54.840 -0.068 0.000 0.806 179 L CB 1.535 43.432 42.059 -0.269 0.000 1.146 179 L HN 0.850 nan 8.230 nan 0.000 0.447 180 V N 1.672 121.567 119.914 -0.032 0.000 3.206 180 V HA 0.507 4.613 4.120 -0.022 0.000 0.305 180 V C -1.622 174.508 176.094 0.059 0.000 1.257 180 V CA -1.025 61.302 62.300 0.045 0.000 1.057 180 V CB 1.477 33.371 31.823 0.119 0.000 1.075 180 V HN 0.695 nan 8.190 nan 0.000 0.443 181 Y N 1.128 121.420 120.300 -0.014 0.000 2.331 181 Y HA 0.746 5.283 4.550 -0.023 0.000 0.338 181 Y C -0.140 175.828 175.900 0.113 0.000 0.976 181 Y CA -0.694 57.433 58.100 0.045 0.000 1.137 181 Y CB 0.974 39.458 38.460 0.040 0.000 1.172 181 Y HN 0.971 nan 8.280 nan 0.000 0.478 182 c N 5.868 124.200 118.600 -0.446 0.000 2.358 182 c HA 0.386 4.942 4.570 -0.022 0.000 0.342 182 c C -0.109 173.655 174.090 -0.545 0.000 1.234 182 c CA -0.712 55.396 56.329 -0.368 0.000 1.969 182 c CB 0.593 42.869 42.510 -0.390 0.000 2.346 182 c HN 0.843 nan 8.230 nan 0.000 0.525 183 E N 2.636 122.726 120.200 -0.184 0.000 2.129 183 E HA 0.602 4.939 4.350 -0.022 0.000 0.268 183 E C -1.337 175.289 176.600 0.043 0.000 0.900 183 E CA -0.238 56.135 56.400 -0.044 0.000 0.755 183 E CB 0.699 30.474 29.700 0.125 0.000 1.117 183 E HN 0.632 nan 8.360 nan 0.000 0.410 184 I N 4.620 125.181 120.570 -0.015 0.000 2.410 184 I HA 0.218 4.374 4.170 -0.022 0.000 0.286 184 I C -0.302 175.828 176.117 0.022 0.000 1.009 184 I CA -0.979 60.313 61.300 -0.013 0.000 1.111 184 I CB 1.418 39.361 38.000 -0.096 0.000 1.262 184 I HN 0.535 nan 8.210 nan 0.000 0.443 185 D N 4.230 124.664 120.400 0.056 0.000 2.506 185 D HA 0.243 4.869 4.640 -0.022 0.000 0.272 185 D C 1.290 177.598 176.300 0.013 0.000 1.214 185 D CA -0.653 53.375 54.000 0.046 0.000 1.067 185 D CB 0.668 41.517 40.800 0.082 0.000 1.117 185 D HN 0.513 nan 8.370 nan 0.000 0.578 186 G N -1.642 107.164 108.800 0.011 0.000 2.956 186 G HA2 0.005 3.952 3.960 -0.022 0.000 0.207 186 G HA3 0.005 3.952 3.960 -0.022 0.000 0.207 186 G C 0.570 175.464 174.900 -0.009 0.000 1.162 186 G CA -0.095 45.004 45.100 -0.001 0.000 0.796 186 G HN 0.329 nan 8.290 nan 0.000 0.527 187 S N -0.567 115.128 115.700 -0.008 0.000 2.539 187 S HA 0.380 4.836 4.470 -0.022 0.000 0.221 187 S C 1.654 176.228 174.600 -0.044 0.000 0.987 187 S CA 0.380 58.567 58.200 -0.022 0.000 0.929 187 S CB 0.586 63.777 63.200 -0.014 0.000 0.832 187 S HN 1.016 nan 8.310 nan 0.000 0.492 188 G N 2.558 111.329 108.800 -0.047 0.000 2.136 188 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.242 188 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.242 188 G C -0.360 174.476 174.900 -0.106 0.000 0.989 188 G CA -0.507 44.549 45.100 -0.073 0.000 0.682 188 G HN 0.435 nan 8.290 nan 0.000 0.522 189 N N 0.845 119.489 118.700 -0.095 0.000 2.444 189 N HA 0.522 5.248 4.740 -0.022 0.000 0.271 189 N C 0.377 175.787 175.510 -0.166 0.000 1.069 189 N CA 0.740 53.685 53.050 -0.175 0.000 0.965 189 N CB 1.560 39.963 38.487 -0.139 0.000 1.092 189 N HN 0.499 nan 8.380 nan 0.000 0.476 190 G N 1.781 110.420 108.800 -0.268 0.000 2.588 190 G HA2 0.416 4.363 3.960 -0.022 0.000 0.312 190 G HA3 0.416 4.363 3.960 -0.022 0.000 0.312 190 G C -1.084 173.693 174.900 -0.204 0.000 1.257 190 G CA -0.558 44.427 45.100 -0.192 0.000 0.994 190 G HN 0.427 nan 8.290 nan 0.000 0.498 191 W N 1.425 122.685 121.300 -0.067 0.000 2.438 191 W HA 0.490 5.136 4.660 -0.023 0.000 0.324 191 W C 0.303 176.822 176.519 0.000 0.000 1.119 191 W CA -0.496 56.841 57.345 -0.013 0.000 1.221 191 W CB 1.804 31.257 29.460 -0.013 0.000 1.253 191 W HN 0.279 nan 8.180 nan 0.000 0.555 192 T N 2.992 117.724 114.554 0.295 0.000 2.781 192 T HA 0.315 4.652 4.350 -0.022 0.000 0.305 192 T C -0.185 174.690 174.700 0.292 0.000 1.001 192 T CA -0.601 61.642 62.100 0.239 0.000 0.950 192 T CB 0.196 69.189 68.868 0.208 0.000 0.955 192 T HN 0.083 nan 8.240 nan 0.000 0.471 193 V N 5.399 125.497 119.914 0.307 0.000 2.555 193 V HA 0.200 4.306 4.120 -0.022 0.000 0.286 193 V C 0.733 177.034 176.094 0.344 0.000 1.044 193 V CA -0.031 62.422 62.300 0.255 0.000 1.026 193 V CB -0.030 32.018 31.823 0.374 0.000 0.981 193 V HN 0.954 nan 8.190 nan 0.000 0.480 194 F N 1.397 121.390 119.950 0.071 0.000 2.728 194 F HA 0.495 5.009 4.527 -0.022 0.000 0.314 194 F C 0.331 175.926 175.800 -0.342 0.000 1.094 194 F CA -0.175 57.794 58.000 -0.052 0.000 1.217 194 F CB 0.296 39.177 39.000 -0.197 0.000 1.056 194 F HN 0.435 nan 8.300 nan 0.000 0.577 195 Q N 1.896 121.393 119.800 -0.504 0.000 2.345 195 Q HA 0.512 4.838 4.340 -0.022 0.000 0.275 195 Q C -1.975 173.668 176.000 -0.596 0.000 1.063 195 Q CA -0.526 55.034 55.803 -0.406 0.000 0.819 195 Q CB 2.827 31.615 28.738 0.083 0.000 1.356 195 Q HN 0.273 nan 8.270 nan 0.000 0.418 196 K N 2.097 122.156 120.400 -0.568 0.000 2.571 196 K HA 0.495 4.802 4.320 -0.022 0.000 0.252 196 K C -1.748 174.740 176.600 -0.185 0.000 0.956 196 K CA -0.385 55.644 56.287 -0.431 0.000 0.822 196 K CB 1.149 33.295 32.500 -0.590 0.000 1.286 196 K HN 0.460 nan 8.250 nan 0.000 0.439 197 R N 3.864 124.272 120.500 -0.154 0.000 2.686 197 R HA 0.567 4.893 4.340 -0.022 0.000 0.286 197 R C -0.317 175.940 176.300 -0.071 0.000 0.969 197 R CA -0.820 55.220 56.100 -0.100 0.000 0.898 197 R CB 1.187 31.418 30.300 -0.116 0.000 1.183 197 R HN 0.653 nan 8.270 nan 0.000 0.456 198 L N -1.539 119.631 121.223 -0.089 0.000 4.368 198 L HA 0.376 4.702 4.340 -0.022 0.000 0.430 198 L C 0.050 176.804 176.870 -0.194 0.000 1.098 198 L CA 0.169 54.949 54.840 -0.101 0.000 1.557 198 L CB 0.162 42.155 42.059 -0.109 0.000 1.638 198 L HN 0.566 nan 8.230 nan 0.000 0.622 199 D N -1.109 118.980 120.400 -0.517 0.000 2.520 199 D HA 0.217 4.844 4.640 -0.022 0.000 0.386 199 D C 1.241 176.920 176.300 -1.035 0.000 1.267 199 D CA 0.521 54.158 54.000 -0.605 0.000 0.958 199 D CB -0.319 40.339 40.800 -0.237 0.000 1.462 199 D HN 0.535 nan 8.370 nan 0.000 0.438 200 G N 0.969 108.937 108.800 -1.387 0.000 2.221 200 G HA2 -0.305 3.642 3.960 -0.022 0.000 0.265 200 G HA3 -0.305 3.642 3.960 -0.022 0.000 0.265 200 G C 0.966 175.716 174.900 -0.249 0.000 1.041 200 G CA 1.022 45.647 45.100 -0.792 0.000 0.807 200 G HN 0.938 nan 8.290 nan 0.000 0.502 201 S N -2.412 113.191 115.700 -0.163 0.000 2.501 201 S HA 0.444 4.901 4.470 -0.022 0.000 0.220 201 S C 0.775 175.403 174.600 0.048 0.000 0.997 201 S CA 0.696 58.870 58.200 -0.043 0.000 0.919 201 S CB 0.852 64.029 63.200 -0.038 0.000 0.778 201 S HN 0.816 nan 8.310 nan 0.000 0.523 202 V N 2.873 122.866 119.914 0.131 0.000 2.417 202 V HA 0.389 4.496 4.120 -0.022 0.000 0.291 202 V C -0.593 175.658 176.094 0.262 0.000 1.024 202 V CA -0.987 61.435 62.300 0.205 0.000 0.861 202 V CB 1.599 33.599 31.823 0.295 0.000 0.985 202 V HN 0.264 nan 8.190 nan 0.000 0.436 203 D N 3.177 123.636 120.400 0.099 0.000 2.339 203 D HA 0.154 4.781 4.640 -0.022 0.000 0.256 203 D C 0.166 176.455 176.300 -0.019 0.000 1.214 203 D CA 0.019 54.060 54.000 0.068 0.000 0.877 203 D CB 0.845 41.625 40.800 -0.034 0.000 1.111 203 D HN 0.386 nan 8.370 nan 0.000 0.478 204 F N 2.314 122.261 119.950 -0.006 0.000 2.692 204 F HA 0.124 4.638 4.527 -0.022 0.000 0.303 204 F C 1.596 177.421 175.800 0.041 0.000 1.114 204 F CA -0.077 57.948 58.000 0.041 0.000 1.361 204 F CB 0.066 39.197 39.000 0.218 0.000 1.063 204 F HN 0.223 nan 8.300 nan 0.000 0.550 205 K N 1.957 122.410 120.400 0.088 0.000 2.187 205 K HA 0.114 4.421 4.320 -0.022 0.000 0.242 205 K C -0.165 176.472 176.600 0.061 0.000 1.179 205 K CA -0.061 56.300 56.287 0.123 0.000 1.097 205 K CB -0.173 32.359 32.500 0.054 0.000 1.634 205 K HN -0.135 nan 8.250 nan 0.000 0.335 206 K N 1.513 121.989 120.400 0.128 0.000 2.258 206 K HA 0.221 4.527 4.320 -0.022 0.000 0.236 206 K C -0.000 176.859 176.600 0.432 0.000 1.008 206 K CA -0.890 55.414 56.287 0.029 0.000 0.869 206 K CB 1.196 33.300 32.500 -0.660 0.000 1.171 206 K HN 0.572 nan 8.250 nan 0.000 0.447 207 N N -1.139 117.775 118.700 0.356 0.000 2.431 207 N HA 0.052 4.779 4.740 -0.022 0.000 0.289 207 N C 0.997 176.708 175.510 0.335 0.000 1.277 207 N CA -0.537 52.692 53.050 0.299 0.000 0.972 207 N CB 0.151 38.769 38.487 0.218 0.000 1.143 207 N HN 0.685 nan 8.380 nan 0.000 0.578 208 W N 0.013 121.323 121.300 0.017 0.000 2.354 208 W HA -0.085 4.561 4.660 -0.022 0.000 0.315 208 W C 1.481 178.083 176.519 0.139 0.000 1.206 208 W CA 1.056 58.455 57.345 0.089 0.000 1.290 208 W CB -0.283 29.169 29.460 -0.013 0.000 1.152 208 W HN 0.434 nan 8.180 nan 0.000 0.489 209 I N 1.007 121.692 120.570 0.190 0.000 2.163 209 I HA -0.400 3.756 4.170 -0.022 0.000 0.243 209 I C 2.649 178.781 176.117 0.025 0.000 1.085 209 I CA 1.737 63.080 61.300 0.071 0.000 1.347 209 I CB -0.685 37.387 38.000 0.120 0.000 1.044 209 I HN 0.107 nan 8.210 nan 0.000 0.408 210 Q N -0.436 119.410 119.800 0.076 0.000 2.135 210 Q HA -0.238 4.088 4.340 -0.022 0.000 0.204 210 Q C 2.080 178.156 176.000 0.126 0.000 0.981 210 Q CA 1.776 57.621 55.803 0.071 0.000 0.856 210 Q CB -0.201 28.521 28.738 -0.027 0.000 0.902 210 Q HN 0.525 nan 8.270 nan 0.000 0.425 211 Y N 0.635 120.973 120.300 0.064 0.000 2.457 211 Y HA -0.108 4.428 4.550 -0.022 0.000 0.292 211 Y C 2.294 178.048 175.900 -0.244 0.000 1.125 211 Y CA 0.985 59.076 58.100 -0.015 0.000 1.254 211 Y CB 0.174 38.519 38.460 -0.192 0.000 1.012 211 Y HN 0.005 nan 8.280 nan 0.000 0.555 212 K N 0.123 120.367 120.400 -0.259 0.000 2.076 212 K HA -0.114 4.193 4.320 -0.022 0.000 0.204 212 K C 1.440 177.888 176.600 -0.253 0.000 1.051 212 K CA 1.427 57.466 56.287 -0.414 0.000 0.949 212 K CB 0.153 32.447 32.500 -0.344 0.000 0.726 212 K HN 0.099 nan 8.250 nan 0.000 0.443 213 E N 0.096 120.219 120.200 -0.128 0.000 2.276 213 E HA 0.113 4.449 4.350 -0.022 0.000 0.193 213 E C 0.565 177.101 176.600 -0.106 0.000 0.983 213 E CA 0.804 57.139 56.400 -0.110 0.000 0.861 213 E CB 0.668 30.337 29.700 -0.051 0.000 0.817 213 E HN 0.506 nan 8.360 nan 0.000 0.485 214 G N 1.283 110.063 108.800 -0.032 0.000 2.650 214 G HA2 0.005 3.951 3.960 -0.022 0.000 0.686 214 G HA3 0.005 3.951 3.960 -0.022 0.000 0.686 214 G C -0.610 174.288 174.900 -0.004 0.000 1.205 214 G CA -0.452 44.605 45.100 -0.071 0.000 0.781 214 G HN 0.142 nan 8.290 nan 0.000 0.648 215 F N -0.704 119.197 119.950 -0.082 0.000 2.715 215 F HA 0.958 5.472 4.527 -0.023 0.000 0.318 215 F C 0.760 176.492 175.800 -0.114 0.000 1.141 215 F CA -0.299 57.605 58.000 -0.160 0.000 0.950 215 F CB 1.180 40.030 39.000 -0.250 0.000 1.374 215 F HN 2.496 nan 8.300 nan 0.000 0.477 216 G N 0.626 109.464 108.800 0.064 0.000 2.660 216 G HA2 0.201 4.148 3.960 -0.022 0.000 0.247 216 G HA3 0.201 4.148 3.960 -0.022 0.000 0.247 216 G C -2.022 172.772 174.900 -0.177 0.000 1.328 216 G CA -0.630 44.512 45.100 0.069 0.000 0.884 216 G HN 1.242 nan 8.290 nan 0.000 0.531 217 H N -1.418 117.692 119.070 0.066 0.000 2.747 217 H HA 0.741 5.283 4.556 -0.022 0.000 0.371 217 H C 0.135 175.382 175.328 -0.135 0.000 1.161 217 H CA -0.691 55.338 56.048 -0.032 0.000 1.167 217 H CB 1.606 31.363 29.762 -0.009 0.000 1.732 217 H HN 0.535 nan 8.280 nan 0.000 0.544 218 L N 1.964 123.119 121.223 -0.113 0.000 2.295 218 L HA 0.538 4.864 4.340 -0.022 0.000 0.285 218 L C -0.260 176.566 176.870 -0.073 0.000 1.035 218 L CA -0.617 54.075 54.840 -0.247 0.000 0.806 218 L CB 1.293 43.168 42.059 -0.307 0.000 1.214 218 L HN 0.700 nan 8.230 nan 0.000 0.426 219 S N 1.254 116.919 115.700 -0.058 0.000 2.542 219 S HA 0.543 4.999 4.470 -0.022 0.000 0.293 219 S C -2.400 172.246 174.600 0.077 0.000 1.089 219 S CA -1.438 56.758 58.200 -0.007 0.000 0.961 219 S CB 2.191 65.377 63.200 -0.023 0.000 1.062 219 S HN 0.299 nan 8.310 nan 0.000 0.483 220 P HA -0.006 nan 4.420 nan 0.000 0.222 220 P C 1.181 178.634 177.300 0.255 0.000 1.147 220 P CA 1.099 64.313 63.100 0.189 0.000 0.790 220 P CB -0.185 31.565 31.700 0.083 0.000 0.780 221 T N -5.427 109.205 114.554 0.131 0.000 3.122 221 T HA 0.332 4.669 4.350 -0.022 0.000 0.250 221 T C 1.324 176.037 174.700 0.023 0.000 1.067 221 T CA 0.163 62.323 62.100 0.099 0.000 0.966 221 T CB -0.985 67.906 68.868 0.038 0.000 1.002 221 T HN 0.189 nan 8.240 nan 0.000 0.542 222 G N 2.422 111.132 108.800 -0.151 0.000 2.366 222 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.299 222 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.299 222 G C 0.470 175.228 174.900 -0.236 0.000 1.020 222 G CA 0.571 45.337 45.100 -0.557 0.000 1.026 222 G HN 1.060 nan 8.290 nan 0.000 0.512 223 T N -2.789 111.686 114.554 -0.132 0.000 3.252 223 T HA 0.542 4.879 4.350 -0.022 0.000 0.286 223 T C 0.579 175.253 174.700 -0.042 0.000 1.013 223 T CA 0.658 62.712 62.100 -0.075 0.000 0.914 223 T CB 0.654 69.493 68.868 -0.049 0.000 1.131 223 T HN 1.223 nan 8.240 nan 0.000 0.529 224 T N -1.226 113.324 114.554 -0.007 0.000 2.907 224 T HA 0.622 4.958 4.350 -0.022 0.000 0.292 224 T C -0.833 173.973 174.700 0.177 0.000 1.043 224 T CA -0.944 61.202 62.100 0.076 0.000 1.003 224 T CB 2.279 71.211 68.868 0.108 0.000 1.084 224 T HN 0.238 nan 8.240 nan 0.000 0.483 225 E N 1.023 121.336 120.200 0.189 0.000 2.313 225 E HA 0.650 4.987 4.350 -0.022 0.000 0.272 225 E C -0.811 176.022 176.600 0.388 0.000 1.038 225 E CA -0.689 55.847 56.400 0.227 0.000 0.863 225 E CB 1.122 30.976 29.700 0.256 0.000 1.060 225 E HN 0.698 nan 8.360 nan 0.000 0.402 226 F N -1.158 118.920 119.950 0.212 0.000 2.878 226 F HA 0.416 4.929 4.527 -0.022 0.000 0.322 226 F C -2.216 173.599 175.800 0.025 0.000 1.154 226 F CA -1.268 56.727 58.000 -0.008 0.000 0.896 226 F CB 1.105 40.062 39.000 -0.073 0.000 1.313 226 F HN 0.533 nan 8.300 nan 0.000 0.451 227 W N 4.928 125.996 121.300 -0.388 0.000 2.587 227 W HA 0.395 5.042 4.660 -0.022 0.000 0.324 227 W C -0.304 176.138 176.519 -0.128 0.000 1.008 227 W CA -0.924 56.193 57.345 -0.381 0.000 1.265 227 W CB 2.058 30.889 29.460 -1.049 0.000 1.328 227 W HN 0.887 nan 8.180 nan 0.000 0.432 228 L N 5.355 126.406 121.223 -0.286 0.000 2.079 228 L HA 0.108 4.435 4.340 -0.022 0.000 0.210 228 L C 0.879 177.505 176.870 -0.406 0.000 1.081 228 L CA 2.798 57.518 54.840 -0.200 0.000 0.752 228 L CB -0.667 41.357 42.059 -0.058 0.000 0.896 228 L HN 0.677 nan 8.230 nan 0.000 0.433 229 G N -1.459 106.927 108.800 -0.689 0.000 3.326 229 G HA2 -0.185 3.761 3.960 -0.022 0.000 0.681 229 G HA3 -0.185 3.761 3.960 -0.022 0.000 0.681 229 G C 0.151 174.740 174.900 -0.518 0.000 1.255 229 G CA -0.038 44.811 45.100 -0.419 0.000 0.976 229 G HN 0.307 nan 8.290 nan 0.000 0.563 230 N N 0.233 118.622 118.700 -0.517 0.000 2.060 230 N HA -0.240 4.487 4.740 -0.022 0.000 0.195 230 N C 1.995 177.009 175.510 -0.826 0.000 1.028 230 N CA 1.748 54.261 53.050 -0.896 0.000 0.861 230 N CB 0.006 37.458 38.487 -1.725 0.000 1.029 230 N HN 0.642 nan 8.380 nan 0.000 0.428 231 E N 1.500 121.301 120.200 -0.665 0.000 2.058 231 E HA -0.158 4.179 4.350 -0.022 0.000 0.194 231 E C 1.572 178.053 176.600 -0.199 0.000 0.997 231 E CA 1.528 57.803 56.400 -0.208 0.000 0.801 231 E CB 0.073 29.711 29.700 -0.104 0.000 0.746 231 E HN 0.241 nan 8.360 nan 0.000 0.450 232 K N -0.132 120.023 120.400 -0.408 0.000 2.057 232 K HA -0.085 4.222 4.320 -0.022 0.000 0.207 232 K C 2.272 178.712 176.600 -0.266 0.000 1.049 232 K CA 1.625 57.594 56.287 -0.530 0.000 0.931 232 K CB -0.277 31.664 32.500 -0.932 0.000 0.714 232 K HN 0.206 nan 8.250 nan 0.000 0.440 233 I N 0.424 120.806 120.570 -0.315 0.000 2.208 233 I HA -0.305 3.851 4.170 -0.022 0.000 0.245 233 I C 2.592 178.618 176.117 -0.152 0.000 1.097 233 I CA 1.482 62.614 61.300 -0.280 0.000 1.363 233 I CB -0.453 37.246 38.000 -0.502 0.000 1.051 233 I HN 0.277 nan 8.210 nan 0.000 0.413 234 H N 1.617 120.578 119.070 -0.182 0.000 2.321 234 H HA -0.147 4.396 4.556 -0.022 0.000 0.300 234 H C 2.085 177.377 175.328 -0.059 0.000 1.087 234 H CA 1.837 57.842 56.048 -0.072 0.000 1.319 234 H CB -0.365 29.442 29.762 0.074 0.000 1.379 234 H HN 0.194 nan 8.280 nan 0.000 0.501 235 L N -0.314 120.725 121.223 -0.307 0.000 2.046 235 L HA -0.136 4.191 4.340 -0.022 0.000 0.208 235 L C 2.627 179.395 176.870 -0.169 0.000 1.077 235 L CA 1.377 56.053 54.840 -0.274 0.000 0.747 235 L CB -0.377 41.652 42.059 -0.050 0.000 0.896 235 L HN 0.330 nan 8.230 nan 0.000 0.432 236 I N -0.415 120.083 120.570 -0.119 0.000 2.252 236 I HA -0.242 3.915 4.170 -0.022 0.000 0.245 236 I C 2.511 178.325 176.117 -0.505 0.000 1.102 236 I CA 1.620 62.817 61.300 -0.172 0.000 1.385 236 I CB -0.290 37.649 38.000 -0.101 0.000 1.064 236 I HN 0.317 nan 8.210 nan 0.000 0.414 237 S N -0.899 114.524 115.700 -0.462 0.000 2.593 237 S HA -0.006 4.450 4.470 -0.022 0.000 0.217 237 S C 1.324 175.816 174.600 -0.181 0.000 0.966 237 S CA 0.546 58.444 58.200 -0.503 0.000 0.914 237 S CB -0.570 62.474 63.200 -0.260 0.000 0.776 237 S HN 0.517 nan 8.310 nan 0.000 0.523 238 T N -1.097 113.354 114.554 -0.173 0.000 3.296 238 T HA 0.340 4.677 4.350 -0.022 0.000 0.285 238 T C -0.042 174.642 174.700 -0.027 0.000 1.014 238 T CA -0.626 61.423 62.100 -0.085 0.000 0.920 238 T CB -0.188 68.583 68.868 -0.162 0.000 1.143 238 T HN 0.333 nan 8.240 nan 0.000 0.522 239 Q N 1.737 121.567 119.800 0.050 0.000 2.352 239 Q HA 0.363 4.690 4.340 -0.022 0.000 0.260 239 Q C -0.090 175.963 176.000 0.088 0.000 0.976 239 Q CA -0.294 55.556 55.803 0.079 0.000 0.881 239 Q CB 0.718 29.544 28.738 0.147 0.000 1.235 239 Q HN 0.309 nan 8.270 nan 0.000 0.419 240 S N 1.637 117.369 115.700 0.054 0.000 2.593 240 S HA 0.050 4.507 4.470 -0.022 0.000 0.300 240 S C 0.843 175.470 174.600 0.046 0.000 1.267 240 S CA 0.514 58.740 58.200 0.044 0.000 1.065 240 S CB 0.305 63.523 63.200 0.030 0.000 0.807 240 S HN 0.833 nan 8.310 nan 0.000 0.499 241 A N 3.012 125.857 122.820 0.042 0.000 2.799 241 A HA -0.215 4.092 4.320 -0.022 0.000 0.274 241 A C 0.363 177.963 177.584 0.027 0.000 1.393 241 A CA 1.120 53.177 52.037 0.033 0.000 0.909 241 A CB -2.110 16.902 19.000 0.020 0.000 1.012 241 A HN 0.736 nan 8.150 nan 0.000 0.653 242 I N 1.319 121.917 120.570 0.047 0.000 2.460 242 I HA 0.261 4.417 4.170 -0.022 0.000 0.277 242 I C -2.213 173.915 176.117 0.020 0.000 1.057 242 I CA -2.051 59.241 61.300 -0.012 0.000 1.179 242 I CB 1.388 39.368 38.000 -0.033 0.000 1.329 242 I HN 0.084 nan 8.210 nan 0.000 0.478 243 P HA 0.148 nan 4.420 nan 0.000 0.276 243 P C -1.227 176.112 177.300 0.065 0.000 1.235 243 P CA 0.228 63.382 63.100 0.089 0.000 0.772 243 P CB 0.719 32.462 31.700 0.070 0.000 0.871 244 Y N 1.491 121.874 120.300 0.139 0.000 2.545 244 Y HA 0.639 5.176 4.550 -0.022 0.000 0.324 244 Y C 0.732 176.789 175.900 0.262 0.000 1.220 244 Y CA -0.512 57.712 58.100 0.206 0.000 1.290 244 Y CB 1.451 40.059 38.460 0.247 0.000 1.355 244 Y HN 0.463 nan 8.280 nan 0.000 0.516 245 A N 1.124 124.236 122.820 0.487 0.000 2.475 245 A HA 0.690 4.996 4.320 -0.022 0.000 0.301 245 A C -2.205 175.593 177.584 0.357 0.000 1.059 245 A CA -0.639 51.648 52.037 0.418 0.000 0.710 245 A CB 1.399 20.668 19.000 0.448 0.000 1.288 245 A HN 0.614 nan 8.150 nan 0.000 0.408 246 L N 1.281 122.656 121.223 0.252 0.000 2.322 246 L HA 0.815 5.141 4.340 -0.022 0.000 0.281 246 L C -0.083 176.873 176.870 0.143 0.000 1.014 246 L CA -0.293 54.558 54.840 0.018 0.000 0.815 246 L CB 1.423 43.232 42.059 -0.417 0.000 1.247 246 L HN 0.765 nan 8.230 nan 0.000 0.421 247 R N 4.129 124.671 120.500 0.069 0.000 2.437 247 R HA 0.762 5.088 4.340 -0.022 0.000 0.310 247 R C -1.866 174.299 176.300 -0.226 0.000 0.955 247 R CA -0.644 55.414 56.100 -0.071 0.000 0.851 247 R CB 1.708 31.857 30.300 -0.253 0.000 1.161 247 R HN 0.595 nan 8.270 nan 0.000 0.446 248 V N 4.048 123.817 119.914 -0.242 0.000 2.435 248 V HA 0.359 4.466 4.120 -0.022 0.000 0.290 248 V C -0.397 175.418 176.094 -0.465 0.000 1.030 248 V CA -0.569 61.503 62.300 -0.381 0.000 0.881 248 V CB 1.708 33.224 31.823 -0.510 0.000 0.983 248 V HN 0.826 nan 8.190 nan 0.000 0.445 249 E N 4.686 124.608 120.200 -0.462 0.000 2.199 249 E HA 0.569 4.906 4.350 -0.022 0.000 0.265 249 E C -1.502 174.825 176.600 -0.456 0.000 0.882 249 E CA -0.723 55.405 56.400 -0.454 0.000 0.759 249 E CB 2.142 31.613 29.700 -0.382 0.000 1.148 249 E HN 0.305 nan 8.360 nan 0.000 0.412 250 L N 1.685 122.586 121.223 -0.537 0.000 2.303 250 L HA 0.583 4.910 4.340 -0.022 0.000 0.266 250 L C -0.198 176.471 176.870 -0.336 0.000 1.011 250 L CA -0.547 54.023 54.840 -0.450 0.000 0.818 250 L CB 1.544 43.252 42.059 -0.585 0.000 1.326 250 L HN 0.674 nan 8.230 nan 0.000 0.435 251 E N 0.275 120.423 120.200 -0.087 0.000 2.311 251 E HA 0.279 4.615 4.350 -0.022 0.000 0.281 251 E C -1.570 175.119 176.600 0.148 0.000 0.905 251 E CA -0.488 55.937 56.400 0.041 0.000 0.778 251 E CB 2.196 31.841 29.700 -0.090 0.000 1.240 251 E HN 0.753 nan 8.360 nan 0.000 0.410 252 D N 1.583 122.189 120.400 0.343 0.000 2.469 252 D HA 0.152 4.778 4.640 -0.022 0.000 0.278 252 D C 0.071 176.410 176.300 0.064 0.000 1.231 252 D CA -0.307 53.888 54.000 0.325 0.000 1.075 252 D CB 0.231 41.298 40.800 0.445 0.000 1.121 252 D HN 0.431 nan 8.370 nan 0.000 0.571 253 W N -0.681 120.745 121.300 0.210 0.000 3.121 253 W HA 0.387 5.034 4.660 -0.022 0.000 0.441 253 W C 0.215 176.803 176.519 0.115 0.000 0.878 253 W CA -0.471 56.952 57.345 0.129 0.000 2.101 253 W CB -0.455 29.065 29.460 0.100 0.000 1.067 253 W HN 0.196 nan 8.180 nan 0.000 0.834 254 N N -0.461 118.383 118.700 0.239 0.000 2.081 254 N HA 0.104 4.831 4.740 -0.022 0.000 0.230 254 N C 1.340 176.916 175.510 0.110 0.000 1.351 254 N CA 0.712 53.858 53.050 0.160 0.000 0.840 254 N CB 1.281 39.847 38.487 0.131 0.000 1.189 254 N HN 0.197 nan 8.380 nan 0.000 0.503 255 G N 1.684 110.540 108.800 0.095 0.000 2.179 255 G HA2 -0.300 3.646 3.960 -0.022 0.000 0.260 255 G HA3 -0.300 3.646 3.960 -0.022 0.000 0.260 255 G C 0.034 174.986 174.900 0.087 0.000 0.977 255 G CA -0.155 44.983 45.100 0.063 0.000 0.641 255 G HN 0.257 nan 8.290 nan 0.000 0.533 256 R N 1.139 121.732 120.500 0.154 0.000 2.340 256 R HA 0.521 4.848 4.340 -0.022 0.000 0.300 256 R C 0.360 176.827 176.300 0.279 0.000 1.069 256 R CA 0.551 56.788 56.100 0.228 0.000 0.984 256 R CB 0.887 31.366 30.300 0.299 0.000 1.003 256 R HN 0.422 nan 8.270 nan 0.000 0.459 257 T N -1.187 113.440 114.554 0.121 0.000 2.887 257 T HA 0.590 4.927 4.350 -0.022 0.000 0.288 257 T C -0.204 174.341 174.700 -0.258 0.000 1.021 257 T CA -0.840 61.203 62.100 -0.094 0.000 1.000 257 T CB 1.856 70.648 68.868 -0.127 0.000 1.034 257 T HN 0.585 nan 8.240 nan 0.000 0.467 258 S N 0.861 116.178 115.700 -0.638 0.000 2.588 258 S HA 0.892 5.349 4.470 -0.022 0.000 0.275 258 S C -0.415 173.807 174.600 -0.631 0.000 1.130 258 S CA -0.707 57.063 58.200 -0.715 0.000 0.855 258 S CB 1.675 64.036 63.200 -1.399 0.000 1.116 258 S HN 1.388 nan 8.310 nan 0.000 0.472 259 T N -2.160 112.125 114.554 -0.448 0.000 2.901 259 T HA 0.882 5.218 4.350 -0.022 0.000 0.293 259 T C -0.814 173.732 174.700 -0.257 0.000 1.084 259 T CA -0.768 61.104 62.100 -0.379 0.000 1.008 259 T CB 1.519 70.213 68.868 -0.290 0.000 1.170 259 T HN 1.794 nan 8.240 nan 0.000 0.509 260 A N 1.686 124.379 122.820 -0.212 0.000 2.414 260 A HA 0.667 4.974 4.320 -0.022 0.000 0.286 260 A C -1.421 176.136 177.584 -0.045 0.000 1.073 260 A CA -0.780 51.263 52.037 0.010 0.000 0.727 260 A CB 0.995 20.115 19.000 0.201 0.000 1.215 260 A HN 0.797 nan 8.150 nan 0.000 0.430 261 D N 0.556 120.805 120.400 -0.252 0.000 2.181 261 D HA 0.658 5.284 4.640 -0.022 0.000 0.248 261 D C -1.289 174.725 176.300 -0.477 0.000 1.020 261 D CA 0.602 54.472 54.000 -0.216 0.000 0.891 261 D CB 0.994 41.681 40.800 -0.187 0.000 1.187 261 D HN 0.414 nan 8.370 nan 0.000 0.443 262 Y N 0.156 120.452 120.300 -0.006 0.000 2.332 262 Y HA 0.525 5.062 4.550 -0.022 0.000 0.325 262 Y C 0.027 175.904 175.900 -0.038 0.000 1.054 262 Y CA -1.220 56.849 58.100 -0.051 0.000 1.119 262 Y CB 1.619 40.035 38.460 -0.072 0.000 1.168 262 Y HN 0.415 nan 8.280 nan 0.000 0.439 263 A N 2.970 125.666 122.820 -0.207 0.000 2.371 263 A HA 0.576 4.883 4.320 -0.022 0.000 0.257 263 A C 0.360 177.771 177.584 -0.289 0.000 1.089 263 A CA -0.424 51.309 52.037 -0.507 0.000 0.794 263 A CB 0.067 18.270 19.000 -1.328 0.000 1.029 263 A HN 0.942 nan 8.150 nan 0.000 0.488 264 M N 0.291 119.710 119.600 -0.303 0.000 2.360 264 M HA -0.166 4.301 4.480 -0.022 0.000 0.202 264 M C -0.256 176.129 176.300 0.141 0.000 0.390 264 M CA 0.410 55.668 55.300 -0.069 0.000 0.470 264 M CB -2.189 30.345 32.600 -0.110 0.000 1.637 264 M HN 0.701 nan 8.290 nan 0.000 0.885 265 F N 1.242 121.265 119.950 0.121 0.000 2.572 265 F HA 0.432 4.945 4.527 -0.022 0.000 0.370 265 F C 0.616 176.480 175.800 0.108 0.000 1.103 265 F CA 0.590 58.685 58.000 0.160 0.000 1.286 265 F CB 0.360 39.483 39.000 0.204 0.000 1.105 265 F HN 0.224 nan 8.300 nan 0.000 0.583 266 K N 4.026 123.909 120.400 -0.861 0.000 2.551 266 K HA 0.689 4.995 4.320 -0.022 0.000 0.269 266 K C -2.128 174.005 176.600 -0.778 0.000 0.949 266 K CA -0.877 55.009 56.287 -0.669 0.000 0.849 266 K CB 2.202 34.557 32.500 -0.242 0.000 1.411 266 K HN 0.452 nan 8.250 nan 0.000 0.432 267 V N 2.220 121.877 119.914 -0.427 0.000 2.525 267 V HA 0.456 4.562 4.120 -0.022 0.000 0.299 267 V C 0.458 176.625 176.094 0.121 0.000 1.034 267 V CA -0.743 61.464 62.300 -0.156 0.000 0.863 267 V CB 1.498 33.276 31.823 -0.076 0.000 0.999 267 V HN 0.945 nan 8.190 nan 0.000 0.423 268 G N 5.771 114.621 108.800 0.082 0.000 2.684 268 G HA2 0.467 4.413 3.960 -0.022 0.000 0.255 268 G HA3 0.467 4.413 3.960 -0.022 0.000 0.255 268 G C -2.449 172.264 174.900 -0.311 0.000 1.219 268 G CA -0.848 44.253 45.100 0.002 0.000 0.901 268 G HN 0.538 nan 8.290 nan 0.000 0.548 269 P HA 0.131 nan 4.420 nan 0.000 0.276 269 P C 0.399 177.265 177.300 -0.724 0.000 1.252 269 P CA -0.266 62.287 63.100 -0.912 0.000 0.802 269 P CB 1.611 33.013 31.700 -0.497 0.000 1.035 270 E N 1.371 121.077 120.200 -0.824 0.000 2.171 270 E HA -0.238 4.099 4.350 -0.022 0.000 0.197 270 E C 1.866 178.245 176.600 -0.368 0.000 0.997 270 E CA 1.649 57.526 56.400 -0.872 0.000 0.810 270 E CB -0.592 28.882 29.700 -0.376 0.000 0.738 270 E HN 0.476 nan 8.360 nan 0.000 0.467 271 A N 0.715 123.386 122.820 -0.249 0.000 1.978 271 A HA -0.197 4.110 4.320 -0.022 0.000 0.220 271 A C 1.772 179.280 177.584 -0.126 0.000 1.170 271 A CA 1.819 53.772 52.037 -0.142 0.000 0.636 271 A CB -0.225 18.714 19.000 -0.101 0.000 0.810 271 A HN 0.315 nan 8.150 nan 0.000 0.448 272 D N -0.982 119.325 120.400 -0.155 0.000 2.463 272 D HA 0.138 4.764 4.640 -0.022 0.000 0.224 272 D C -0.161 176.116 176.300 -0.039 0.000 1.174 272 D CA -0.086 53.865 54.000 -0.083 0.000 0.829 272 D CB -0.167 40.595 40.800 -0.064 0.000 0.993 272 D HN 0.104 nan 8.370 nan 0.000 0.497 273 K N 0.478 120.841 120.400 -0.062 0.000 3.071 273 K HA -0.263 4.044 4.320 -0.022 0.000 0.265 273 K C -0.535 176.241 176.600 0.294 0.000 1.060 273 K CA 0.418 56.800 56.287 0.158 0.000 0.767 273 K CB -2.627 29.979 32.500 0.176 0.000 1.241 273 K HN 0.463 nan 8.250 nan 0.000 0.486 274 Y N -1.523 118.886 120.300 0.181 0.000 3.108 274 Y HA -0.298 4.239 4.550 -0.022 0.000 0.208 274 Y C 1.018 177.113 175.900 0.325 0.000 1.245 274 Y CA 1.190 59.375 58.100 0.141 0.000 1.171 274 Y CB -1.790 36.686 38.460 0.026 0.000 1.331 274 Y HN 0.341 nan 8.280 nan 0.000 0.534 275 R N 1.133 121.808 120.500 0.291 0.000 2.538 275 R HA 0.248 4.575 4.340 -0.022 0.000 0.282 275 R C 0.029 176.374 176.300 0.075 0.000 1.009 275 R CA -0.448 55.790 56.100 0.230 0.000 1.063 275 R CB 0.316 30.669 30.300 0.089 0.000 0.945 275 R HN 0.341 nan 8.270 nan 0.000 0.414 276 L N 4.658 125.806 121.223 -0.125 0.000 2.292 276 L HA 0.410 4.737 4.340 -0.022 0.000 0.284 276 L C -0.718 175.947 176.870 -0.343 0.000 1.065 276 L CA 0.420 54.931 54.840 -0.549 0.000 0.806 276 L CB 1.618 42.858 42.059 -1.365 0.000 1.175 276 L HN 0.865 nan 8.230 nan 0.000 0.431 277 T N 1.824 116.194 114.554 -0.307 0.000 2.868 277 T HA 0.747 5.084 4.350 -0.022 0.000 0.306 277 T C -1.025 173.634 174.700 -0.067 0.000 1.224 277 T CA -0.527 61.444 62.100 -0.215 0.000 1.012 277 T CB 1.436 70.202 68.868 -0.170 0.000 1.221 277 T HN 0.816 nan 8.240 nan 0.000 0.499 278 Y N -1.206 119.072 120.300 -0.037 0.000 2.624 278 Y HA 0.813 5.349 4.550 -0.022 0.000 0.334 278 Y C 0.736 176.682 175.900 0.076 0.000 1.155 278 Y CA -1.055 57.074 58.100 0.048 0.000 1.046 278 Y CB 0.849 39.429 38.460 0.199 0.000 1.316 278 Y HN 0.779 nan 8.280 nan 0.000 0.457 279 A N 1.363 124.305 122.820 0.204 0.000 1.930 279 A HA 0.332 4.639 4.320 -0.022 0.000 0.215 279 A C -0.233 177.629 177.584 0.463 0.000 1.176 279 A CA 2.005 54.166 52.037 0.208 0.000 0.632 279 A CB -0.647 18.447 19.000 0.157 0.000 0.819 279 A HN 1.233 nan 8.150 nan 0.000 0.445 280 Y N -5.830 114.780 120.300 0.517 0.000 2.765 280 Y HA 0.491 5.028 4.550 -0.022 0.000 0.350 280 Y C -0.937 175.265 175.900 0.504 0.000 1.196 280 Y CA -2.449 55.968 58.100 0.528 0.000 1.119 280 Y CB -0.127 38.495 38.460 0.271 0.000 1.368 280 Y HN 0.088 nan 8.280 nan 0.000 0.463 281 F N 2.863 123.064 119.950 0.419 0.000 2.504 281 F HA 0.591 5.104 4.527 -0.022 0.000 0.369 281 F C 0.762 176.617 175.800 0.093 0.000 1.082 281 F CA -0.070 57.911 58.000 -0.032 0.000 1.216 281 F CB 1.401 40.421 39.000 0.033 0.000 1.108 281 F HN 0.805 nan 8.300 nan 0.000 0.554 282 A N 4.549 126.974 122.820 -0.659 0.000 2.308 282 A HA 0.577 4.883 4.320 -0.022 0.000 0.217 282 A C 0.922 178.115 177.584 -0.652 0.000 1.216 282 A CA 0.471 52.279 52.037 -0.383 0.000 0.864 282 A CB -1.205 17.688 19.000 -0.178 0.000 0.902 282 A HN 1.763 nan 8.150 nan 0.000 0.499 283 G N -2.535 105.289 108.800 -1.626 0.000 2.555 283 G HA2 0.527 4.474 3.960 -0.022 0.000 0.686 283 G HA3 0.527 4.474 3.960 -0.022 0.000 0.686 283 G C 0.041 174.539 174.900 -0.669 0.000 1.275 283 G CA -0.329 44.154 45.100 -1.028 0.000 0.871 283 G HN 2.285 nan 8.290 nan 0.000 0.603 284 G N -0.193 108.542 108.800 -0.107 0.000 2.326 284 G HA2 0.549 4.496 3.960 -0.022 0.000 0.299 284 G HA3 0.549 4.496 3.960 -0.022 0.000 0.299 284 G C 0.182 175.166 174.900 0.139 0.000 1.643 284 G CA 0.599 45.708 45.100 0.015 0.000 0.916 284 G HN 1.831 nan 8.290 nan 0.000 0.700 285 D N 0.367 120.789 120.400 0.037 0.000 2.407 285 D HA 0.086 4.713 4.640 -0.022 0.000 0.234 285 D C 1.701 178.022 176.300 0.035 0.000 1.029 285 D CA 0.984 55.023 54.000 0.066 0.000 0.937 285 D CB 0.160 40.984 40.800 0.039 0.000 0.882 285 D HN 0.796 nan 8.370 nan 0.000 0.531 286 A N 0.057 122.851 122.820 -0.044 0.000 2.147 286 A HA 0.522 4.829 4.320 -0.022 0.000 0.211 286 A C 1.307 179.075 177.584 0.308 0.000 1.160 286 A CA 0.598 52.547 52.037 -0.147 0.000 0.781 286 A CB -0.204 18.527 19.000 -0.448 0.000 0.842 286 A HN 0.608 nan 8.150 nan 0.000 0.475 287 G N -0.386 108.600 108.800 0.310 0.000 2.712 287 G HA2 -0.061 3.886 3.960 -0.022 0.000 0.686 287 G HA3 -0.061 3.886 3.960 -0.022 0.000 0.686 287 G C -0.760 174.165 174.900 0.041 0.000 1.321 287 G CA -0.102 45.123 45.100 0.208 0.000 0.813 287 G HN 0.315 nan 8.290 nan 0.000 0.599 288 D N 1.192 121.270 120.400 -0.537 0.000 2.517 288 D HA 0.522 5.149 4.640 -0.022 0.000 0.220 288 D C 1.435 177.600 176.300 -0.225 0.000 1.158 288 D CA 0.647 54.216 54.000 -0.718 0.000 0.992 288 D CB 0.397 40.495 40.800 -1.169 0.000 1.058 288 D HN 0.882 nan 8.370 nan 0.000 0.516 289 A N 3.327 125.935 122.820 -0.354 0.000 2.066 289 A HA -0.095 4.211 4.320 -0.022 0.000 0.218 289 A C 1.560 179.067 177.584 -0.129 0.000 1.157 289 A CA 0.471 52.106 52.037 -0.669 0.000 0.670 289 A CB -0.449 17.285 19.000 -2.111 0.000 0.804 289 A HN 0.481 nan 8.150 nan 0.000 0.453 290 F N 0.229 120.183 119.950 0.006 0.000 2.365 290 F HA -0.047 4.466 4.527 -0.022 0.000 0.300 290 F C 1.755 177.748 175.800 0.322 0.000 1.090 290 F CA 0.982 59.136 58.000 0.257 0.000 1.408 290 F CB -0.718 38.347 39.000 0.109 0.000 1.060 290 F HN 0.334 nan 8.300 nan 0.000 0.534 291 D N -0.505 120.145 120.400 0.417 0.000 2.363 291 D HA 0.252 4.879 4.640 -0.022 0.000 0.226 291 D C 1.008 177.415 176.300 0.177 0.000 1.020 291 D CA 1.070 55.247 54.000 0.295 0.000 0.892 291 D CB 0.064 40.988 40.800 0.206 0.000 0.900 291 D HN 0.296 nan 8.370 nan 0.000 0.531 292 G N -0.822 108.080 108.800 0.170 0.000 2.603 292 G HA2 -0.013 3.934 3.960 -0.022 0.000 0.686 292 G HA3 -0.013 3.934 3.960 -0.022 0.000 0.686 292 G C -1.121 173.839 174.900 0.098 0.000 1.286 292 G CA -0.511 44.654 45.100 0.108 0.000 0.871 292 G HN 0.213 nan 8.290 nan 0.000 0.568 293 F N 0.595 120.432 119.950 -0.189 0.000 2.588 293 F HA 0.542 5.056 4.527 -0.022 0.000 0.318 293 F C -0.643 174.865 175.800 -0.486 0.000 1.155 293 F CA -0.889 56.861 58.000 -0.416 0.000 0.967 293 F CB 2.154 40.720 39.000 -0.724 0.000 1.236 293 F HN 0.572 nan 8.300 nan 0.000 0.455 294 D N 4.939 124.787 120.400 -0.919 0.000 2.348 294 D HA 0.070 4.697 4.640 -0.022 0.000 0.259 294 D C 0.441 176.370 176.300 -0.617 0.000 1.296 294 D CA 0.447 54.102 54.000 -0.575 0.000 0.931 294 D CB 0.095 40.622 40.800 -0.455 0.000 1.067 294 D HN 0.416 nan 8.370 nan 0.000 0.503 295 F N 1.527 121.457 119.950 -0.032 0.000 2.797 295 F HA 0.197 4.711 4.527 -0.022 0.000 0.302 295 F C 2.301 178.135 175.800 0.057 0.000 1.130 295 F CA 0.475 58.546 58.000 0.118 0.000 1.387 295 F CB 0.096 39.186 39.000 0.151 0.000 1.107 295 F HN 0.622 nan 8.300 nan 0.000 0.577 296 G N 0.200 109.081 108.800 0.136 0.000 2.184 296 G HA2 -0.367 3.579 3.960 -0.022 0.000 0.264 296 G HA3 -0.367 3.579 3.960 -0.022 0.000 0.264 296 G C 0.894 175.865 174.900 0.118 0.000 0.975 296 G CA 0.723 45.880 45.100 0.096 0.000 0.642 296 G HN 0.344 nan 8.290 nan 0.000 0.536 297 D N 0.313 120.809 120.400 0.159 0.000 2.149 297 D HA 0.475 5.101 4.640 -0.022 0.000 0.201 297 D C 1.545 177.905 176.300 0.100 0.000 0.972 297 D CA 2.083 56.157 54.000 0.123 0.000 0.835 297 D CB 0.132 41.003 40.800 0.118 0.000 0.966 297 D HN 1.207 nan 8.370 nan 0.000 0.476 298 A N -1.103 121.785 122.820 0.113 0.000 2.493 298 A HA 0.510 4.816 4.320 -0.022 0.000 0.300 298 A C -2.205 175.440 177.584 0.101 0.000 1.152 298 A CA -0.858 51.243 52.037 0.106 0.000 0.643 298 A CB 0.136 19.214 19.000 0.130 0.000 1.316 298 A HN -0.183 nan 8.150 nan 0.000 0.469 299 P HA 0.054 nan 4.420 nan 0.000 0.237 299 P C 0.603 177.956 177.300 0.088 0.000 1.178 299 P CA 1.521 64.665 63.100 0.072 0.000 0.766 299 P CB 0.264 32.001 31.700 0.061 0.000 0.876 300 S N -2.500 113.296 115.700 0.161 0.000 2.843 300 S HA 0.517 4.973 4.470 -0.022 0.000 0.249 300 S C 1.431 176.185 174.600 0.256 0.000 1.047 300 S CA -0.020 58.296 58.200 0.193 0.000 1.042 300 S CB -0.128 63.246 63.200 0.290 0.000 0.936 300 S HN 0.030 nan 8.310 nan 0.000 0.531 301 A N 2.446 125.388 122.820 0.202 0.000 1.933 301 A HA -0.058 4.249 4.320 -0.022 0.000 0.218 301 A C 2.150 179.831 177.584 0.162 0.000 1.175 301 A CA 1.811 53.987 52.037 0.231 0.000 0.628 301 A CB -0.587 18.545 19.000 0.219 0.000 0.814 301 A HN 0.459 nan 8.150 nan 0.000 0.444 302 K N -0.616 119.822 120.400 0.062 0.000 1.978 302 K HA -0.171 4.135 4.320 -0.022 0.000 0.214 302 K C 1.633 178.264 176.600 0.051 0.000 1.049 302 K CA 1.958 58.256 56.287 0.019 0.000 0.939 302 K CB -0.731 31.763 32.500 -0.011 0.000 0.721 302 K HN 0.360 nan 8.250 nan 0.000 0.441 303 F N 0.138 119.998 119.950 -0.151 0.000 2.126 303 F HA -0.131 4.382 4.527 -0.022 0.000 0.299 303 F C 1.435 177.047 175.800 -0.313 0.000 1.096 303 F CA 1.418 59.243 58.000 -0.292 0.000 1.255 303 F CB -0.417 38.279 39.000 -0.507 0.000 0.997 303 F HN 0.034 nan 8.300 nan 0.000 0.479 304 F N 0.208 120.010 119.950 -0.247 0.000 2.811 304 F HA 0.082 4.596 4.527 -0.022 0.000 0.301 304 F C 1.945 177.594 175.800 -0.251 0.000 1.151 304 F CA 1.021 58.798 58.000 -0.371 0.000 1.412 304 F CB -1.031 37.856 39.000 -0.188 0.000 1.113 304 F HN 0.107 nan 8.300 nan 0.000 0.579 305 T N -3.933 110.606 114.554 -0.025 0.000 3.200 305 T HA 0.207 4.543 4.350 -0.022 0.000 0.284 305 T C 0.476 175.069 174.700 -0.178 0.000 1.009 305 T CA -0.128 61.962 62.100 -0.017 0.000 0.907 305 T CB -0.599 68.437 68.868 0.281 0.000 1.120 305 T HN 0.044 nan 8.240 nan 0.000 0.534 306 S N 0.517 116.090 115.700 -0.213 0.000 2.586 306 S HA 0.445 4.902 4.470 -0.022 0.000 0.274 306 S C 0.199 174.618 174.600 -0.302 0.000 1.281 306 S CA -0.487 57.635 58.200 -0.129 0.000 1.035 306 S CB 0.942 64.133 63.200 -0.014 0.000 0.962 306 S HN 0.451 nan 8.310 nan 0.000 0.512 307 H N -0.042 119.104 119.070 0.127 0.000 2.885 307 H HA 0.360 4.903 4.556 -0.022 0.000 0.260 307 H C 0.279 175.539 175.328 -0.113 0.000 0.985 307 H CA -0.251 55.803 56.048 0.009 0.000 1.210 307 H CB 0.027 29.747 29.762 -0.071 0.000 1.466 307 H HN 0.524 nan 8.280 nan 0.000 0.493 308 N N 1.177 119.904 118.700 0.045 0.000 2.411 308 N HA 0.047 4.774 4.740 -0.022 0.000 0.265 308 N C 1.185 176.618 175.510 -0.129 0.000 1.266 308 N CA 1.423 54.387 53.050 -0.143 0.000 0.889 308 N CB 0.447 38.703 38.487 -0.385 0.000 1.069 308 N HN 0.706 nan 8.380 nan 0.000 0.476 309 G N 2.742 111.453 108.800 -0.148 0.000 2.195 309 G HA2 -0.233 3.713 3.960 -0.022 0.000 0.246 309 G HA3 -0.233 3.713 3.960 -0.022 0.000 0.246 309 G C 0.214 175.109 174.900 -0.008 0.000 0.984 309 G CA -0.037 45.018 45.100 -0.075 0.000 0.633 309 G HN 0.506 nan 8.290 nan 0.000 0.525 310 M N 1.250 120.857 119.600 0.013 0.000 2.233 310 M HA 0.343 4.810 4.480 -0.022 0.000 0.350 310 M C 0.964 177.406 176.300 0.236 0.000 1.176 310 M CA 0.115 55.482 55.300 0.110 0.000 1.150 310 M CB 0.576 33.269 32.600 0.155 0.000 1.530 310 M HN 0.356 nan 8.290 nan 0.000 0.459 311 Q N 0.625 120.567 119.800 0.238 0.000 2.249 311 Q HA 0.393 4.719 4.340 -0.022 0.000 0.226 311 Q C -0.899 175.336 176.000 0.392 0.000 0.983 311 Q CA -0.481 55.516 55.803 0.324 0.000 0.930 311 Q CB 1.015 29.872 28.738 0.198 0.000 1.193 311 Q HN 0.502 nan 8.270 nan 0.000 0.508 312 F N 0.254 120.358 119.950 0.256 0.000 2.389 312 F HA 0.249 4.763 4.527 -0.022 0.000 0.337 312 F C -0.335 175.565 175.800 0.167 0.000 1.112 312 F CA 0.271 58.252 58.000 -0.032 0.000 1.192 312 F CB 1.097 40.010 39.000 -0.144 0.000 1.185 312 F HN 0.287 nan 8.300 nan 0.000 0.552 313 S N 1.639 117.081 115.700 -0.429 0.000 2.540 313 S HA 0.664 5.120 4.470 -0.022 0.000 0.275 313 S C -0.830 173.656 174.600 -0.190 0.000 1.123 313 S CA -0.737 57.399 58.200 -0.107 0.000 0.907 313 S CB 1.918 65.065 63.200 -0.089 0.000 1.081 313 S HN 0.800 nan 8.310 nan 0.000 0.476 314 T N -0.916 113.675 114.554 0.063 0.000 2.883 314 T HA 0.481 4.818 4.350 -0.022 0.000 0.296 314 T C 1.181 175.910 174.700 0.049 0.000 1.117 314 T CA -1.064 61.078 62.100 0.071 0.000 1.006 314 T CB 0.847 69.837 68.868 0.203 0.000 1.191 314 T HN 0.836 nan 8.240 nan 0.000 0.508 315 W N 2.118 123.470 121.300 0.087 0.000 2.308 315 W HA -0.168 4.479 4.660 -0.023 0.000 0.301 315 W C 0.455 177.008 176.519 0.057 0.000 1.220 315 W CA 2.073 59.458 57.345 0.067 0.000 1.240 315 W CB -0.955 28.547 29.460 0.071 0.000 1.142 315 W HN 0.787 nan 8.180 nan 0.000 0.521 316 D N -0.330 119.396 120.400 -1.124 0.000 2.325 316 D HA 0.009 4.636 4.640 -0.022 0.000 0.225 316 D C -0.383 175.598 176.300 -0.530 0.000 1.096 316 D CA -0.046 53.284 54.000 -1.116 0.000 0.844 316 D CB -1.053 38.675 40.800 -1.788 0.000 0.925 316 D HN 0.396 nan 8.370 nan 0.000 0.513 317 N N 0.513 119.000 118.700 -0.355 0.000 2.827 317 N HA -0.009 4.717 4.740 -0.022 0.000 0.240 317 N C -1.730 173.640 175.510 -0.233 0.000 1.352 317 N CA -0.380 52.441 53.050 -0.382 0.000 0.760 317 N CB 0.786 38.853 38.487 -0.701 0.000 1.426 317 N HN -0.131 nan 8.380 nan 0.000 0.561 318 D N 1.767 122.069 120.400 -0.164 0.000 2.317 318 D HA 0.168 4.795 4.640 -0.022 0.000 0.252 318 D C -0.481 175.765 176.300 -0.089 0.000 1.174 318 D CA 0.228 54.179 54.000 -0.082 0.000 0.866 318 D CB 0.672 41.444 40.800 -0.047 0.000 1.127 318 D HN 0.579 nan 8.370 nan 0.000 0.467 319 N N 2.246 120.920 118.700 -0.044 0.000 2.387 319 N HA 0.105 4.832 4.740 -0.022 0.000 0.259 319 N C -1.183 174.343 175.510 0.027 0.000 1.369 319 N CA -0.579 52.459 53.050 -0.020 0.000 0.867 319 N CB 0.688 39.172 38.487 -0.005 0.000 1.341 319 N HN 0.406 nan 8.380 nan 0.000 0.495 320 D N -0.690 119.731 120.400 0.035 0.000 2.432 320 D HA 0.214 4.841 4.640 -0.022 0.000 0.258 320 D C 0.107 176.450 176.300 0.072 0.000 1.146 320 D CA -0.554 53.484 54.000 0.065 0.000 1.015 320 D CB 0.868 41.721 40.800 0.087 0.000 1.107 320 D HN -0.291 nan 8.370 nan 0.000 0.529 321 K N 0.419 120.869 120.400 0.083 0.000 3.141 321 K HA 0.263 4.570 4.320 -0.022 0.000 0.248 321 K C -1.107 175.567 176.600 0.125 0.000 1.282 321 K CA -0.434 55.907 56.287 0.090 0.000 1.251 321 K CB -0.969 31.591 32.500 0.100 0.000 1.533 321 K HN 0.413 nan 8.250 nan 0.000 0.409 322 F N 0.592 120.491 119.950 -0.085 0.000 2.596 322 F HA 0.135 4.649 4.527 -0.022 0.000 0.311 322 F C 1.107 176.855 175.800 -0.087 0.000 1.116 322 F CA -1.656 56.270 58.000 -0.123 0.000 0.957 322 F CB 1.578 40.496 39.000 -0.137 0.000 1.250 322 F HN 0.232 nan 8.300 nan 0.000 0.444 323 E N 2.416 122.261 120.200 -0.592 0.000 2.265 323 E HA 0.125 4.462 4.350 -0.022 0.000 0.196 323 E C 0.882 177.060 176.600 -0.704 0.000 0.996 323 E CA 0.925 57.006 56.400 -0.532 0.000 0.832 323 E CB 0.007 29.455 29.700 -0.419 0.000 0.756 323 E HN 0.666 nan 8.360 nan 0.000 0.491 324 G N 0.881 108.786 108.800 -1.490 0.000 2.543 324 G HA2 0.141 4.087 3.960 -0.022 0.000 0.267 324 G HA3 0.141 4.087 3.960 -0.022 0.000 0.267 324 G C -0.919 173.862 174.900 -0.197 0.000 1.406 324 G CA -0.660 43.939 45.100 -0.834 0.000 1.048 324 G HN 0.235 nan 8.290 nan 0.000 0.548 325 N N -1.272 117.479 118.700 0.084 0.000 2.696 325 N HA 0.219 4.946 4.740 -0.022 0.000 0.246 325 N C 1.058 176.688 175.510 0.201 0.000 1.057 325 N CA -0.758 52.379 53.050 0.144 0.000 0.867 325 N CB 0.613 39.164 38.487 0.108 0.000 1.141 325 N HN 0.334 nan 8.380 nan 0.000 0.517 326 c N 1.744 120.472 118.600 0.215 0.000 2.367 326 c HA -0.229 4.327 4.570 -0.022 0.000 0.276 326 c C 2.836 176.977 174.090 0.084 0.000 1.195 326 c CA 1.511 57.891 56.329 0.085 0.000 1.756 326 c CB -1.257 41.269 42.510 0.027 0.000 2.046 326 c HN 0.897 nan 8.230 nan 0.000 0.453 327 A N -0.060 122.812 122.820 0.087 0.000 1.927 327 A HA -0.308 3.999 4.320 -0.022 0.000 0.220 327 A C 2.085 179.776 177.584 0.177 0.000 1.185 327 A CA 2.354 54.453 52.037 0.102 0.000 0.639 327 A CB -0.744 18.296 19.000 0.067 0.000 0.820 327 A HN 0.785 nan 8.150 nan 0.000 0.451 328 E N -0.704 119.617 120.200 0.201 0.000 2.107 328 E HA -0.185 4.151 4.350 -0.022 0.000 0.191 328 E C 2.177 178.873 176.600 0.161 0.000 0.982 328 E CA 1.023 57.553 56.400 0.218 0.000 0.809 328 E CB -0.122 29.716 29.700 0.231 0.000 0.756 328 E HN 0.787 nan 8.360 nan 0.000 0.459 329 Q N 0.038 119.933 119.800 0.158 0.000 2.083 329 Q HA -0.112 4.215 4.340 -0.022 0.000 0.198 329 Q C 1.231 177.340 176.000 0.181 0.000 0.969 329 Q CA 1.206 57.113 55.803 0.172 0.000 0.838 329 Q CB 0.168 29.008 28.738 0.169 0.000 0.900 329 Q HN 0.266 nan 8.270 nan 0.000 0.436 330 D N -0.387 120.111 120.400 0.163 0.000 2.340 330 D HA 0.072 4.698 4.640 -0.022 0.000 0.220 330 D C 0.358 176.782 176.300 0.206 0.000 1.039 330 D CA 0.614 54.739 54.000 0.209 0.000 0.866 330 D CB 0.280 41.207 40.800 0.212 0.000 0.913 330 D HN 0.338 nan 8.370 nan 0.000 0.523 331 G N 1.674 110.576 108.800 0.170 0.000 2.363 331 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.286 331 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.286 331 G C 0.252 175.259 174.900 0.179 0.000 0.975 331 G CA 0.797 45.986 45.100 0.149 0.000 1.309 331 G HN 0.503 nan 8.290 nan 0.000 0.491 332 S N -1.216 114.612 115.700 0.214 0.000 2.694 332 S HA 0.876 5.332 4.470 -0.022 0.000 0.273 332 S C -0.173 174.478 174.600 0.086 0.000 1.180 332 S CA -0.032 58.306 58.200 0.230 0.000 0.864 332 S CB 1.436 64.759 63.200 0.205 0.000 1.198 332 S HN 1.899 nan 8.310 nan 0.000 0.499 333 G N -0.018 108.669 108.800 -0.189 0.000 2.609 333 G HA2 0.630 4.576 3.960 -0.022 0.000 0.308 333 G HA3 0.630 4.576 3.960 -0.022 0.000 0.308 333 G C -1.471 172.910 174.900 -0.866 0.000 1.369 333 G CA -0.600 43.928 45.100 -0.953 0.000 0.958 333 G HN 0.713 nan 8.290 nan 0.000 0.499 334 W N 2.811 123.166 121.300 -1.575 0.000 2.982 334 W HA 0.294 4.941 4.660 -0.023 0.000 0.344 334 W C -1.337 174.523 176.519 -1.098 0.000 1.215 334 W CA -1.214 55.394 57.345 -1.228 0.000 1.182 334 W CB 1.141 30.419 29.460 -0.303 0.000 1.437 334 W HN 0.452 nan 8.180 nan 0.000 0.570 335 W N 5.092 125.887 121.300 -0.841 0.000 1.836 335 W HA 0.189 4.836 4.660 -0.022 0.000 0.449 335 W C 0.037 176.603 176.519 0.079 0.000 0.787 335 W CA -0.138 57.000 57.345 -0.346 0.000 1.729 335 W CB -0.280 28.962 29.460 -0.365 0.000 1.802 335 W HN -0.131 nan 8.180 nan 0.000 0.257 336 M N 1.540 121.266 119.600 0.211 0.000 2.233 336 M HA 0.029 4.495 4.480 -0.022 0.000 0.350 336 M C 1.007 177.397 176.300 0.151 0.000 1.176 336 M CA 0.369 55.822 55.300 0.255 0.000 1.150 336 M CB 0.949 33.626 32.600 0.127 0.000 1.530 336 M HN 0.255 nan 8.290 nan 0.000 0.459 337 N N 2.303 121.053 118.700 0.085 0.000 2.683 337 N HA 0.202 4.929 4.740 -0.022 0.000 0.220 337 N C -0.421 175.072 175.510 -0.027 0.000 1.163 337 N CA 0.467 53.510 53.050 -0.012 0.000 1.149 337 N CB 0.787 39.194 38.487 -0.134 0.000 1.495 337 N HN 0.649 nan 8.380 nan 0.000 0.550 338 K N 0.251 120.588 120.400 -0.104 0.000 3.446 338 K HA 0.341 4.648 4.320 -0.022 0.000 0.168 338 K C -0.772 175.597 176.600 -0.385 0.000 1.108 338 K CA -0.243 55.885 56.287 -0.266 0.000 0.738 338 K CB -0.482 31.875 32.500 -0.238 0.000 0.912 338 K HN 0.301 nan 8.250 nan 0.000 0.541 339 c N -0.053 118.278 118.600 -0.448 0.000 2.378 339 c HA 0.359 4.916 4.570 -0.022 0.000 0.389 339 c C 0.082 174.105 174.090 -0.112 0.000 1.394 339 c CA 0.201 56.321 56.329 -0.348 0.000 2.275 339 c CB -0.203 42.008 42.510 -0.499 0.000 2.567 339 c HN 0.888 nan 8.230 nan 0.000 0.556 340 H N -2.810 116.229 119.070 -0.052 0.000 3.003 340 H HA 0.652 5.195 4.556 -0.022 0.000 0.327 340 H C -0.275 175.232 175.328 0.298 0.000 1.353 340 H CA -0.009 56.154 56.048 0.191 0.000 1.142 340 H CB 0.748 30.681 29.762 0.286 0.000 1.864 340 H HN -0.085 nan 8.280 nan 0.000 0.529 341 A N 1.009 124.238 122.820 0.682 0.000 2.138 341 A HA 0.582 4.888 4.320 -0.022 0.000 0.203 341 A C 0.923 178.651 177.584 0.240 0.000 1.286 341 A CA 0.510 52.834 52.037 0.478 0.000 0.929 341 A CB 0.051 19.230 19.000 0.298 0.000 0.975 341 A HN 1.058 nan 8.150 nan 0.000 0.480 342 G N -0.780 108.208 108.800 0.313 0.000 2.702 342 G HA2 0.510 4.456 3.960 -0.022 0.000 0.295 342 G HA3 0.510 4.456 3.960 -0.022 0.000 0.295 342 G C -1.206 173.703 174.900 0.016 0.000 1.446 342 G CA -0.146 44.956 45.100 0.004 0.000 0.983 342 G HN 0.342 nan 8.290 nan 0.000 0.520 343 H N 4.234 123.099 119.070 -0.341 0.000 2.448 343 H HA 0.211 4.754 4.556 -0.022 0.000 0.237 343 H C 0.557 175.376 175.328 -0.848 0.000 1.391 343 H CA -0.604 54.819 56.048 -1.041 0.000 1.477 343 H CB 0.734 29.861 29.762 -1.059 0.000 1.520 343 H HN 0.374 nan 8.280 nan 0.000 0.502 344 L N 1.448 122.086 121.223 -0.975 0.000 2.465 344 L HA -0.051 4.276 4.340 -0.022 0.000 0.224 344 L C 0.708 177.268 176.870 -0.517 0.000 1.145 344 L CA 0.518 55.070 54.840 -0.481 0.000 0.834 344 L CB -0.109 41.949 42.059 -0.002 0.000 0.944 344 L HN 0.467 nan 8.230 nan 0.000 0.451 345 N N 0.326 118.583 118.700 -0.739 0.000 2.321 345 N HA 0.137 4.864 4.740 -0.022 0.000 0.242 345 N C 0.600 175.744 175.510 -0.610 0.000 1.141 345 N CA 0.074 52.863 53.050 -0.435 0.000 0.864 345 N CB 0.651 39.231 38.487 0.155 0.000 1.100 345 N HN 0.131 nan 8.380 nan 0.000 0.510 346 G N -0.522 107.708 108.800 -0.951 0.000 2.588 346 G HA2 0.308 4.254 3.960 -0.022 0.000 0.281 346 G HA3 0.308 4.254 3.960 -0.022 0.000 0.281 346 G C -0.046 174.621 174.900 -0.388 0.000 1.236 346 G CA -0.378 44.260 45.100 -0.771 0.000 0.969 346 G HN 0.011 nan 8.290 nan 0.000 0.504 347 V N 0.325 120.058 119.914 -0.302 0.000 2.557 347 V HA -0.060 4.047 4.120 -0.022 0.000 0.301 347 V C -0.057 175.722 176.094 -0.525 0.000 1.026 347 V CA 0.113 62.185 62.300 -0.380 0.000 1.137 347 V CB 0.261 31.771 31.823 -0.522 0.000 0.917 347 V HN 0.504 nan 8.190 nan 0.000 0.484 348 Y N 6.659 126.705 120.300 -0.424 0.000 2.674 348 Y HA 0.217 4.754 4.550 -0.022 0.000 0.354 348 Y C -0.148 175.552 175.900 -0.334 0.000 1.089 348 Y CA -0.247 57.678 58.100 -0.290 0.000 1.444 348 Y CB -0.170 38.208 38.460 -0.136 0.000 1.187 348 Y HN 0.570 nan 8.280 nan 0.000 0.523 349 Y N 4.315 124.404 120.300 -0.352 0.000 2.452 349 Y HA 0.171 4.708 4.550 -0.022 0.000 0.348 349 Y C 0.450 176.174 175.900 -0.294 0.000 0.985 349 Y CA -0.622 57.306 58.100 -0.286 0.000 1.214 349 Y CB 0.400 38.607 38.460 -0.421 0.000 1.136 349 Y HN 0.508 nan 8.280 nan 0.000 0.523 350 Q N 1.914 121.714 119.800 -0.000 0.000 2.300 350 Q HA 0.344 4.671 4.340 -0.022 0.000 0.280 350 Q C 1.121 176.758 176.000 -0.605 0.000 1.033 350 Q CA 1.408 57.126 55.803 -0.141 0.000 0.903 350 Q CB 0.390 29.148 28.738 0.035 0.000 1.195 350 Q HN 0.950 nan 8.270 nan 0.000 0.386 351 G N 2.227 110.077 108.800 -1.582 0.000 2.258 351 G HA2 -0.238 3.709 3.960 -0.022 0.000 0.233 351 G HA3 -0.238 3.709 3.960 -0.022 0.000 0.233 351 G C 0.847 174.755 174.900 -1.654 0.000 1.006 351 G CA 0.419 44.654 45.100 -1.441 0.000 0.620 351 G HN 1.743 nan 8.290 nan 0.000 0.511 352 G N -1.382 106.589 108.800 -1.382 0.000 3.586 352 G HA2 -0.102 3.845 3.960 -0.022 0.000 0.212 352 G HA3 -0.102 3.845 3.960 -0.022 0.000 0.212 352 G C 0.521 175.193 174.900 -0.379 0.000 1.411 352 G CA 0.773 45.319 45.100 -0.924 0.000 0.898 352 G HN 1.724 nan 8.290 nan 0.000 0.575 353 T N 2.589 117.057 114.554 -0.144 0.000 2.834 353 T HA 0.559 4.896 4.350 -0.022 0.000 0.298 353 T C -0.239 174.494 174.700 0.054 0.000 0.966 353 T CA 1.052 63.196 62.100 0.073 0.000 1.141 353 T CB 0.513 69.413 68.868 0.053 0.000 0.905 353 T HN 1.074 nan 8.240 nan 0.000 0.535 354 Y N 0.540 120.761 120.300 -0.131 0.000 2.644 354 Y HA 0.796 5.332 4.550 -0.022 0.000 0.338 354 Y C -0.382 175.414 175.900 -0.175 0.000 1.119 354 Y CA -1.639 56.301 58.100 -0.267 0.000 1.060 354 Y CB 0.948 38.966 38.460 -0.736 0.000 1.294 354 Y HN 0.619 nan 8.280 nan 0.000 0.472 355 S N 0.218 115.664 115.700 -0.423 0.000 2.732 355 S HA 0.371 4.828 4.470 -0.022 0.000 0.293 355 S C 0.427 174.576 174.600 -0.751 0.000 1.159 355 S CA -0.599 57.090 58.200 -0.851 0.000 0.847 355 S CB 2.003 64.829 63.200 -0.625 0.000 1.169 355 S HN 0.979 nan 8.310 nan 0.000 0.501 356 K N 0.154 119.876 120.400 -1.129 0.000 2.074 356 K HA -0.146 4.161 4.320 -0.022 0.000 0.209 356 K C 2.073 178.571 176.600 -0.169 0.000 1.048 356 K CA 1.681 57.671 56.287 -0.495 0.000 0.926 356 K CB -0.907 31.331 32.500 -0.438 0.000 0.713 356 K HN 0.721 nan 8.250 nan 0.000 0.444 357 A N 0.408 123.104 122.820 -0.207 0.000 2.019 357 A HA -0.096 4.211 4.320 -0.022 0.000 0.219 357 A C 2.033 179.605 177.584 -0.021 0.000 1.164 357 A CA 1.763 53.740 52.037 -0.100 0.000 0.644 357 A CB -0.385 18.546 19.000 -0.115 0.000 0.805 357 A HN 0.368 nan 8.150 nan 0.000 0.449 358 S N -0.258 115.441 115.700 -0.002 0.000 2.419 358 S HA -0.066 4.391 4.470 -0.022 0.000 0.235 358 S C 1.284 176.005 174.600 0.202 0.000 1.019 358 S CA 1.267 59.530 58.200 0.106 0.000 0.982 358 S CB -0.536 62.730 63.200 0.109 0.000 0.789 358 S HN 0.870 nan 8.310 nan 0.000 0.490 359 T N -0.583 114.096 114.554 0.209 0.000 2.943 359 T HA 0.435 4.771 4.350 -0.022 0.000 0.284 359 T C -2.240 172.535 174.700 0.125 0.000 1.015 359 T CA -1.883 60.352 62.100 0.225 0.000 1.042 359 T CB 1.334 70.381 68.868 0.298 0.000 1.055 359 T HN -0.170 nan 8.240 nan 0.000 0.500 360 P HA 0.039 nan 4.420 nan 0.000 0.214 360 P C 1.197 178.522 177.300 0.041 0.000 1.162 360 P CA 0.953 64.093 63.100 0.067 0.000 0.874 360 P CB 0.027 31.768 31.700 0.070 0.000 0.784 361 N N -1.602 117.133 118.700 0.059 0.000 2.109 361 N HA -0.001 4.726 4.740 -0.022 0.000 0.188 361 N C 1.318 176.746 175.510 -0.138 0.000 1.034 361 N CA 1.319 54.368 53.050 -0.003 0.000 0.846 361 N CB -0.233 38.319 38.487 0.108 0.000 1.010 361 N HN 0.195 nan 8.380 nan 0.000 0.425 362 G N -1.182 107.565 108.800 -0.088 0.000 2.425 362 G HA2 -0.154 3.793 3.960 -0.022 0.000 0.177 362 G HA3 -0.154 3.793 3.960 -0.022 0.000 0.177 362 G C -0.556 174.341 174.900 -0.004 0.000 0.999 362 G CA -0.589 44.448 45.100 -0.104 0.000 0.723 362 G HN 0.134 nan 8.290 nan 0.000 0.491 363 Y N 2.590 122.999 120.300 0.182 0.000 2.300 363 Y HA 0.433 4.970 4.550 -0.022 0.000 0.328 363 Y C 0.719 176.700 175.900 0.135 0.000 1.270 363 Y CA -0.807 57.362 58.100 0.115 0.000 1.352 363 Y CB 0.526 38.993 38.460 0.012 0.000 1.286 363 Y HN 0.235 nan 8.280 nan 0.000 0.536 364 D N 0.678 121.091 120.400 0.021 0.000 2.344 364 D HA 0.005 4.632 4.640 -0.022 0.000 0.253 364 D C -0.283 176.138 176.300 0.201 0.000 1.255 364 D CA -0.348 53.534 54.000 -0.196 0.000 0.894 364 D CB -0.266 40.045 40.800 -0.816 0.000 1.067 364 D HN 0.865 nan 8.370 nan 0.000 0.492 365 N N 1.210 120.143 118.700 0.388 0.000 2.282 365 N HA 0.182 4.908 4.740 -0.022 0.000 0.240 365 N C 0.633 176.291 175.510 0.247 0.000 1.182 365 N CA -0.926 52.342 53.050 0.365 0.000 0.874 365 N CB 0.750 39.429 38.487 0.320 0.000 1.126 365 N HN 0.315 nan 8.380 nan 0.000 0.516 366 G N 0.748 109.669 108.800 0.203 0.000 2.543 366 G HA2 0.401 4.348 3.960 -0.022 0.000 0.290 366 G HA3 0.401 4.348 3.960 -0.022 0.000 0.290 366 G C -0.038 174.795 174.900 -0.112 0.000 1.310 366 G CA -0.880 44.196 45.100 -0.040 0.000 1.025 366 G HN 0.254 nan 8.290 nan 0.000 0.502 367 I N 1.468 121.925 120.570 -0.189 0.000 2.270 367 I HA 0.166 4.322 4.170 -0.022 0.000 0.300 367 I C 0.447 176.554 176.117 -0.017 0.000 1.186 367 I CA 0.239 61.412 61.300 -0.212 0.000 1.431 367 I CB -0.813 37.047 38.000 -0.233 0.000 1.485 367 I HN 0.284 nan 8.210 nan 0.000 0.650 368 I N 1.661 122.268 120.570 0.062 0.000 2.822 368 I HA 0.566 4.723 4.170 -0.022 0.000 0.312 368 I C -0.873 175.448 176.117 0.340 0.000 1.011 368 I CA -0.597 60.830 61.300 0.212 0.000 1.105 368 I CB 2.593 40.715 38.000 0.203 0.000 1.291 368 I HN 0.527 nan 8.210 nan 0.000 0.474 369 W N 4.293 125.662 121.300 0.116 0.000 1.896 369 W HA 0.390 5.037 4.660 -0.022 0.000 0.302 369 W C 0.436 176.986 176.519 0.052 0.000 1.016 369 W CA -0.218 57.189 57.345 0.103 0.000 1.200 369 W CB 1.682 31.218 29.460 0.126 0.000 1.226 369 W HN 0.948 nan 8.180 nan 0.000 0.308 370 A N 1.406 124.129 122.820 -0.161 0.000 2.023 370 A HA -0.355 3.951 4.320 -0.022 0.000 0.223 370 A C 1.957 179.176 177.584 -0.609 0.000 1.180 370 A CA 3.236 54.930 52.037 -0.572 0.000 0.659 370 A CB -0.840 17.465 19.000 -1.158 0.000 0.817 370 A HN 0.608 nan 8.150 nan 0.000 0.466 371 T N -6.513 107.883 114.554 -0.263 0.000 3.085 371 T HA -0.068 4.269 4.350 -0.022 0.000 0.263 371 T C 1.304 176.182 174.700 0.297 0.000 1.127 371 T CA 1.212 63.344 62.100 0.053 0.000 1.103 371 T CB -0.173 68.754 68.868 0.099 0.000 0.921 371 T HN 0.652 nan 8.240 nan 0.000 0.510 372 W N 1.427 122.826 121.300 0.164 0.000 2.893 372 W HA 0.465 5.112 4.660 -0.022 0.000 0.253 372 W C -0.123 176.454 176.519 0.096 0.000 1.171 372 W CA -0.125 57.320 57.345 0.168 0.000 1.480 372 W CB 0.835 30.437 29.460 0.237 0.000 0.963 372 W HN -0.158 nan 8.180 nan 0.000 0.637 373 K N -0.232 120.242 120.400 0.122 0.000 2.509 373 K HA 0.230 4.536 4.320 -0.022 0.000 0.266 373 K C -0.557 176.062 176.600 0.032 0.000 0.987 373 K CA -0.691 55.568 56.287 -0.047 0.000 0.868 373 K CB 1.073 33.605 32.500 0.052 0.000 1.421 373 K HN -0.306 nan 8.250 nan 0.000 0.444 374 T N 0.281 114.855 114.554 0.034 0.000 2.932 374 T HA 0.027 4.364 4.350 -0.022 0.000 0.312 374 T C 1.413 176.172 174.700 0.098 0.000 1.071 374 T CA 0.156 62.301 62.100 0.075 0.000 1.128 374 T CB 0.418 69.365 68.868 0.132 0.000 0.984 374 T HN 0.617 nan 8.240 nan 0.000 0.549 375 R N 2.009 122.503 120.500 -0.010 0.000 2.261 375 R HA -0.088 4.239 4.340 -0.022 0.000 0.236 375 R C 0.894 176.996 176.300 -0.331 0.000 1.141 375 R CA 1.586 57.583 56.100 -0.173 0.000 1.001 375 R CB -0.386 29.684 30.300 -0.383 0.000 0.866 375 R HN 0.731 nan 8.270 nan 0.000 0.468 376 W N -0.448 120.847 121.300 -0.008 0.000 3.194 376 W HA 0.246 4.892 4.660 -0.023 0.000 0.408 376 W C -0.501 176.046 176.519 0.047 0.000 1.072 376 W CA -0.924 56.213 57.345 -0.346 0.000 1.953 376 W CB 0.286 29.469 29.460 -0.462 0.000 1.091 376 W HN -0.015 nan 8.180 nan 0.000 0.699 377 Y N 1.213 121.690 120.300 0.295 0.000 2.447 377 Y HA 0.459 4.995 4.550 -0.022 0.000 0.325 377 Y C 0.044 176.131 175.900 0.312 0.000 0.976 377 Y CA -1.357 56.908 58.100 0.276 0.000 1.280 377 Y CB 0.753 39.292 38.460 0.133 0.000 1.104 377 Y HN -0.280 nan 8.280 nan 0.000 0.486 378 S N 6.615 122.309 115.700 -0.010 0.000 2.545 378 S HA 0.456 4.913 4.470 -0.022 0.000 0.275 378 S C 0.050 174.551 174.600 -0.165 0.000 1.299 378 S CA -0.839 57.318 58.200 -0.073 0.000 1.048 378 S CB 0.118 63.252 63.200 -0.108 0.000 0.938 378 S HN 0.628 nan 8.310 nan 0.000 0.496 379 M N 4.053 123.613 119.600 -0.067 0.000 2.232 379 M HA 0.192 4.659 4.480 -0.022 0.000 0.321 379 M C 1.329 177.504 176.300 -0.209 0.000 1.101 379 M CA 0.288 55.565 55.300 -0.039 0.000 1.181 379 M CB 0.166 32.770 32.600 0.006 0.000 1.432 379 M HN 0.797 nan 8.290 nan 0.000 0.457 380 K N 1.158 121.254 120.400 -0.505 0.000 2.166 380 K HA 0.079 4.385 4.320 -0.022 0.000 0.201 380 K C -0.041 176.327 176.600 -0.388 0.000 1.052 380 K CA 1.021 56.691 56.287 -1.028 0.000 0.969 380 K CB 0.630 31.987 32.500 -1.906 0.000 0.761 380 K HN 0.510 nan 8.250 nan 0.000 0.459 381 K N 0.395 120.630 120.400 -0.274 0.000 2.422 381 K HA 0.289 4.596 4.320 -0.022 0.000 0.251 381 K C -1.466 175.036 176.600 -0.163 0.000 0.933 381 K CA -0.615 55.568 56.287 -0.173 0.000 0.798 381 K CB 2.406 34.794 32.500 -0.187 0.000 1.238 381 K HN -0.149 nan 8.250 nan 0.000 0.428 382 T N 0.640 115.098 114.554 -0.161 0.000 2.933 382 T HA 0.452 4.788 4.350 -0.022 0.000 0.305 382 T C -1.540 173.027 174.700 -0.222 0.000 1.092 382 T CA -0.533 61.449 62.100 -0.196 0.000 1.008 382 T CB 1.822 70.589 68.868 -0.169 0.000 1.102 382 T HN 0.635 nan 8.240 nan 0.000 0.469 383 T N 3.054 117.448 114.554 -0.266 0.000 3.295 383 T HA 0.624 4.961 4.350 -0.022 0.000 0.331 383 T C -1.586 172.899 174.700 -0.359 0.000 1.142 383 T CA -0.657 61.261 62.100 -0.302 0.000 1.078 383 T CB 0.740 69.441 68.868 -0.279 0.000 1.150 383 T HN 0.498 nan 8.240 nan 0.000 0.465 384 M N 5.314 124.638 119.600 -0.460 0.000 2.190 384 M HA 0.525 4.992 4.480 -0.022 0.000 0.312 384 M C -0.542 175.289 176.300 -0.781 0.000 0.990 384 M CA -0.763 54.141 55.300 -0.661 0.000 0.927 384 M CB 2.060 34.130 32.600 -0.885 0.000 1.571 384 M HN 0.657 nan 8.290 nan 0.000 0.427 385 K N 3.936 124.061 120.400 -0.458 0.000 2.477 385 K HA 0.910 5.217 4.320 -0.022 0.000 0.255 385 K C -1.272 175.428 176.600 0.166 0.000 0.952 385 K CA -0.942 55.272 56.287 -0.122 0.000 0.826 385 K CB 2.596 35.072 32.500 -0.040 0.000 1.331 385 K HN 0.801 nan 8.250 nan 0.000 0.437 386 I N -1.052 119.739 120.570 0.368 0.000 2.892 386 I HA 0.745 4.902 4.170 -0.022 0.000 0.306 386 I C -1.003 175.349 176.117 0.392 0.000 1.078 386 I CA -1.271 60.275 61.300 0.410 0.000 1.032 386 I CB 2.080 40.292 38.000 0.353 0.000 1.229 386 I HN 0.848 nan 8.210 nan 0.000 0.435 387 I N 2.727 123.467 120.570 0.284 0.000 2.882 387 I HA 0.447 4.603 4.170 -0.022 0.000 0.298 387 I C -2.828 173.229 176.117 -0.101 0.000 1.462 387 I CA -2.022 59.249 61.300 -0.048 0.000 1.000 387 I CB 3.229 40.756 38.000 -0.788 0.000 1.340 387 I HN 0.407 nan 8.210 nan 0.000 0.462 388 P HA 0.020 nan 4.420 nan 0.000 0.261 388 P C 0.114 177.275 177.300 -0.231 0.000 1.183 388 P CA 0.296 63.058 63.100 -0.563 0.000 0.761 388 P CB 0.191 31.594 31.700 -0.496 0.000 0.785 389 F N 5.465 125.276 119.950 -0.232 0.000 2.115 389 F HA -0.298 4.215 4.527 -0.022 0.000 0.300 389 F C 1.702 177.430 175.800 -0.119 0.000 1.092 389 F CA 2.314 60.244 58.000 -0.116 0.000 1.245 389 F CB -0.787 38.188 39.000 -0.041 0.000 0.995 389 F HN 0.362 nan 8.300 nan 0.000 0.481 390 N N -0.052 118.542 118.700 -0.176 0.000 2.585 390 N HA -0.206 4.521 4.740 -0.022 0.000 0.188 390 N C 1.536 176.879 175.510 -0.279 0.000 1.102 390 N CA 1.105 54.011 53.050 -0.241 0.000 0.920 390 N CB -0.566 37.848 38.487 -0.122 0.000 0.963 390 N HN 0.230 nan 8.380 nan 0.000 0.447 391 R N -0.566 119.752 120.500 -0.304 0.000 2.254 391 R HA 0.305 4.632 4.340 -0.022 0.000 0.195 391 R C -0.261 175.856 176.300 -0.304 0.000 0.957 391 R CA -0.171 55.752 56.100 -0.295 0.000 1.024 391 R CB -0.278 29.817 30.300 -0.342 0.000 0.952 391 R HN 0.285 nan 8.270 nan 0.000 0.484 392 L N 2.384 123.392 121.223 -0.359 0.000 2.407 392 L HA 0.201 4.528 4.340 -0.022 0.000 0.282 392 L C -0.752 175.962 176.870 -0.260 0.000 1.110 392 L CA 0.691 55.363 54.840 -0.280 0.000 0.863 392 L CB 0.086 41.984 42.059 -0.268 0.000 1.207 392 L HN 0.267 nan 8.230 nan 0.000 0.454 393 T N 5.791 120.253 114.554 -0.153 0.000 2.229 393 T HA -0.242 4.094 4.350 -0.022 0.000 0.536 393 T C 0.492 175.102 174.700 -0.149 0.000 0.847 393 T CA 1.020 63.048 62.100 -0.118 0.000 2.843 393 T CB -1.724 67.097 68.868 -0.078 0.000 1.698 393 T HN 0.919 nan 8.240 nan 0.000 0.408 394 I N 0.000 120.485 120.570 -0.141 0.000 2.984 394 I HA 0.000 4.157 4.170 -0.022 0.000 0.288 394 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 394 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494