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 3e1i_1_F DATA FIRST_RESID 106 DATA SEQUENCE SIRYLQEIYN SNNQKIVNLK EKVAQLEAQC QEPCKDTVQI HDITGKDcQD DATA SEQUENCE IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ KRLDGSVDFK DATA SEQUENCE KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA LRVELEDWNG DATA SEQUENCE RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF GDDPSDKFFT DATA SEQUENCE SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN GVYYQGGTYS DATA SEQUENCE 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.547 174.600 -0.088 0.000 1.055 106 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 106 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 107 I N 2.405 122.926 120.570 -0.082 0.000 7.174 107 I HA -0.356 3.813 4.170 -0.001 0.000 0.126 107 I C 0.877 176.937 176.117 -0.094 0.000 1.730 107 I CA 0.499 61.759 61.300 -0.067 0.000 2.263 107 I CB -1.297 36.684 38.000 -0.031 0.000 3.407 107 I HN 0.943 nan 8.210 nan 0.000 0.233 108 R N 0.605 121.009 120.500 -0.160 0.000 3.853 108 R HA -0.312 4.027 4.340 -0.001 0.000 0.440 108 R C 0.439 176.511 176.300 -0.380 0.000 0.241 108 R CA 2.348 58.310 56.100 -0.229 0.000 1.395 108 R CB -1.015 29.236 30.300 -0.081 0.000 0.984 108 R HN 0.477 nan 8.270 nan 0.000 0.570 109 Y N -2.179 118.122 120.300 0.001 0.000 2.820 109 Y HA 0.277 4.827 4.550 -0.001 0.000 0.261 109 Y C 0.899 176.803 175.900 0.007 0.000 1.123 109 Y CA 0.232 58.333 58.100 0.002 0.000 1.217 109 Y CB 0.141 38.599 38.460 -0.002 0.000 1.432 109 Y HN 0.360 nan 8.280 nan 0.000 0.461 110 L N 1.147 122.476 121.223 0.177 0.000 4.179 110 L HA -0.330 4.009 4.340 -0.001 0.000 0.418 110 L C -0.043 176.889 176.870 0.103 0.000 1.168 110 L CA 0.941 55.846 54.840 0.108 0.000 0.972 110 L CB -1.100 41.001 42.059 0.070 0.000 2.005 110 L HN 0.394 nan 8.230 nan 0.000 0.935 111 Q N 0.152 120.024 119.800 0.121 0.000 2.639 111 Q HA 0.016 4.356 4.340 -0.001 0.000 0.301 111 Q C 1.289 177.339 176.000 0.083 0.000 1.029 111 Q CA 0.561 56.408 55.803 0.073 0.000 0.936 111 Q CB -0.003 28.737 28.738 0.005 0.000 1.354 111 Q HN 0.740 nan 8.270 nan 0.000 0.417 112 E N 0.209 120.460 120.200 0.086 0.000 2.511 112 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 112 E C 1.611 178.261 176.600 0.083 0.000 1.066 112 E CA 0.126 56.580 56.400 0.090 0.000 0.871 112 E CB -0.178 29.562 29.700 0.067 0.000 0.863 112 E HN 0.460 nan 8.360 nan 0.000 0.520 113 I N -0.103 120.513 120.570 0.077 0.000 2.614 113 I HA -0.235 3.934 4.170 -0.001 0.000 0.258 113 I C 1.900 178.055 176.117 0.064 0.000 1.189 113 I CA 1.195 62.529 61.300 0.055 0.000 1.462 113 I CB -1.191 36.836 38.000 0.045 0.000 1.092 113 I HN 0.096 nan 8.210 nan 0.000 0.442 114 Y N 3.138 123.431 120.300 -0.012 0.000 2.145 114 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 114 Y C 2.220 178.114 175.900 -0.010 0.000 1.145 114 Y CA 2.555 60.646 58.100 -0.016 0.000 1.148 114 Y CB -0.666 37.778 38.460 -0.027 0.000 0.981 114 Y HN 0.272 nan 8.280 nan 0.000 0.507 115 N N -1.040 117.694 118.700 0.056 0.000 2.396 115 N HA -0.145 4.594 4.740 -0.001 0.000 0.180 115 N C 1.908 177.376 175.510 -0.069 0.000 1.028 115 N CA 0.836 53.868 53.050 -0.031 0.000 0.893 115 N CB -0.174 38.361 38.487 0.080 0.000 0.967 115 N HN 0.231 nan 8.380 nan 0.000 0.440 116 S N 0.594 116.270 115.700 -0.039 0.000 2.387 116 S HA 0.018 4.488 4.470 -0.001 0.000 0.226 116 S C 1.564 176.121 174.600 -0.072 0.000 1.026 116 S CA 1.019 59.196 58.200 -0.038 0.000 0.972 116 S CB -0.181 63.013 63.200 -0.010 0.000 0.814 116 S HN 0.324 nan 8.310 nan 0.000 0.477 117 N N 0.993 119.626 118.700 -0.111 0.000 2.106 117 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 117 N C 1.509 176.915 175.510 -0.174 0.000 1.029 117 N CA 1.073 54.043 53.050 -0.133 0.000 0.848 117 N CB -0.215 38.187 38.487 -0.142 0.000 1.007 117 N HN 0.320 nan 8.380 nan 0.000 0.423 118 N N 1.136 119.670 118.700 -0.277 0.000 2.094 118 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 118 N C 1.755 177.186 175.510 -0.131 0.000 1.023 118 N CA 1.112 54.018 53.050 -0.240 0.000 0.857 118 N CB -0.307 37.994 38.487 -0.311 0.000 1.013 118 N HN 0.255 nan 8.380 nan 0.000 0.426 119 Q N 1.207 120.945 119.800 -0.103 0.000 2.123 119 Q HA 0.060 4.399 4.340 -0.001 0.000 0.199 119 Q C 1.646 177.615 176.000 -0.052 0.000 0.966 119 Q CA 1.407 57.172 55.803 -0.062 0.000 0.845 119 Q CB -0.015 28.696 28.738 -0.044 0.000 0.907 119 Q HN 0.252 nan 8.270 nan 0.000 0.439 120 K N -0.288 120.078 120.400 -0.057 0.000 2.057 120 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 120 K C 2.033 178.607 176.600 -0.044 0.000 1.049 120 K CA 1.540 57.800 56.287 -0.044 0.000 0.931 120 K CB -0.216 32.259 32.500 -0.043 0.000 0.714 120 K HN 0.246 nan 8.250 nan 0.000 0.440 121 I N 0.524 121.059 120.570 -0.057 0.000 2.286 121 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 121 I C 2.163 178.256 176.117 -0.041 0.000 1.115 121 I CA 0.943 62.213 61.300 -0.051 0.000 1.392 121 I CB -0.252 37.709 38.000 -0.065 0.000 1.065 121 I HN -0.047 nan 8.210 nan 0.000 0.418 122 V N 1.320 121.208 119.914 -0.044 0.000 2.261 122 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 122 V C 2.164 178.243 176.094 -0.025 0.000 1.047 122 V CA 2.063 64.344 62.300 -0.033 0.000 1.015 122 V CB -0.792 31.012 31.823 -0.033 0.000 0.642 122 V HN 0.477 nan 8.190 nan 0.000 0.446 123 N N -0.028 118.657 118.700 -0.025 0.000 2.223 123 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 123 N C 1.668 177.167 175.510 -0.018 0.000 1.016 123 N CA 1.178 54.216 53.050 -0.019 0.000 0.863 123 N CB -0.387 38.089 38.487 -0.019 0.000 0.983 123 N HN 0.369 nan 8.380 nan 0.000 0.429 124 L N 1.750 122.960 121.223 -0.020 0.000 2.056 124 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 124 L C 1.897 178.757 176.870 -0.016 0.000 1.078 124 L CA 1.690 56.519 54.840 -0.018 0.000 0.749 124 L CB -0.416 41.631 42.059 -0.020 0.000 0.901 124 L HN -0.063 nan 8.230 nan 0.000 0.433 125 K N -0.563 119.827 120.400 -0.017 0.000 2.147 125 K HA -0.228 4.091 4.320 -0.001 0.000 0.205 125 K C 2.046 178.639 176.600 -0.012 0.000 1.049 125 K CA 1.570 57.849 56.287 -0.015 0.000 0.936 125 K CB -0.129 32.361 32.500 -0.016 0.000 0.722 125 K HN 0.483 nan 8.250 nan 0.000 0.446 126 E N 1.272 121.465 120.200 -0.013 0.000 2.051 126 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 126 E C 1.951 178.545 176.600 -0.009 0.000 0.991 126 E CA 1.365 57.758 56.400 -0.011 0.000 0.799 126 E CB 0.118 29.812 29.700 -0.011 0.000 0.748 126 E HN 0.006 nan 8.360 nan 0.000 0.449 127 K N 0.090 120.484 120.400 -0.010 0.000 2.097 127 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 127 K C 1.874 178.469 176.600 -0.008 0.000 1.049 127 K CA 1.126 57.407 56.287 -0.009 0.000 0.933 127 K CB -0.137 32.358 32.500 -0.009 0.000 0.717 127 K HN 0.036 nan 8.250 nan 0.000 0.442 128 V N 0.642 120.551 119.914 -0.009 0.000 2.427 128 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 128 V C 2.260 178.350 176.094 -0.007 0.000 1.051 128 V CA 1.739 64.034 62.300 -0.008 0.000 1.048 128 V CB -0.655 31.163 31.823 -0.009 0.000 0.666 128 V HN 0.474 nan 8.190 nan 0.000 0.456 129 A N -0.437 122.378 122.820 -0.007 0.000 1.933 129 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 129 A C 2.166 179.747 177.584 -0.006 0.000 1.175 129 A CA 1.963 53.996 52.037 -0.006 0.000 0.628 129 A CB -0.442 18.554 19.000 -0.006 0.000 0.814 129 A HN 0.631 nan 8.150 nan 0.000 0.444 130 Q N -1.115 118.682 119.800 -0.006 0.000 2.124 130 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 130 Q C 2.060 178.057 176.000 -0.005 0.000 0.977 130 Q CA 1.429 57.228 55.803 -0.005 0.000 0.850 130 Q CB -0.333 28.402 28.738 -0.006 0.000 0.901 130 Q HN 0.600 nan 8.270 nan 0.000 0.429 131 L N 0.989 122.208 121.223 -0.005 0.000 2.027 131 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 131 L C 2.183 179.050 176.870 -0.005 0.000 1.074 131 L CA 1.836 56.673 54.840 -0.005 0.000 0.745 131 L CB -0.397 41.658 42.059 -0.005 0.000 0.898 131 L HN 0.180 nan 8.230 nan 0.000 0.433 132 E N -0.449 119.748 120.200 -0.005 0.000 2.085 132 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 132 E C 2.052 178.649 176.600 -0.004 0.000 0.994 132 E CA 1.252 57.649 56.400 -0.004 0.000 0.801 132 E CB -0.209 29.489 29.700 -0.004 0.000 0.743 132 E HN 0.628 nan 8.360 nan 0.000 0.453 133 A N 0.531 123.349 122.820 -0.004 0.000 2.070 133 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 133 A C 2.018 179.599 177.584 -0.004 0.000 1.159 133 A CA 1.074 53.108 52.037 -0.004 0.000 0.656 133 A CB -0.216 18.781 19.000 -0.004 0.000 0.800 133 A HN 0.234 nan 8.150 nan 0.000 0.453 134 Q N -1.457 118.340 119.800 -0.004 0.000 2.424 134 Q HA 0.032 4.372 4.340 -0.001 0.000 0.204 134 Q C 0.418 176.415 176.000 -0.005 0.000 0.933 134 Q CA 0.601 56.401 55.803 -0.005 0.000 0.929 134 Q CB -0.006 28.729 28.738 -0.005 0.000 1.037 134 Q HN 0.644 nan 8.270 nan 0.000 0.511 135 C N 1.391 120.688 119.300 -0.004 0.000 2.534 135 C HA 0.329 4.788 4.460 -0.001 0.000 0.285 135 C C 1.375 176.363 174.990 -0.004 0.000 1.505 135 C CA -0.607 58.408 59.018 -0.004 0.000 1.715 135 C CB -0.169 27.569 27.740 -0.004 0.000 2.935 135 C HN 0.302 nan 8.230 nan 0.000 0.540 136 Q N 0.244 120.042 119.800 -0.004 0.000 2.462 136 Q HA 0.162 4.502 4.340 -0.001 0.000 0.224 136 Q C 0.650 176.648 176.000 -0.004 0.000 0.911 136 Q CA 0.691 56.492 55.803 -0.004 0.000 0.925 136 Q CB 0.160 28.896 28.738 -0.004 0.000 1.063 136 Q HN 0.556 nan 8.270 nan 0.000 0.572 137 E N 2.699 122.896 120.200 -0.005 0.000 2.383 137 E HA 0.199 4.548 4.350 -0.001 0.000 0.264 137 E C -1.744 174.853 176.600 -0.005 0.000 1.050 137 E CA -1.355 55.041 56.400 -0.005 0.000 0.896 137 E CB 0.032 29.728 29.700 -0.006 0.000 0.982 137 E HN 0.146 nan 8.360 nan 0.000 0.424 138 P HA 0.161 nan 4.420 nan 0.000 0.275 138 P C -0.215 177.080 177.300 -0.008 0.000 1.266 138 P CA -0.494 62.602 63.100 -0.006 0.000 0.793 138 P CB 0.517 32.214 31.700 -0.005 0.000 1.074 139 C N 0.432 119.728 119.300 -0.008 0.000 2.665 139 C HA 0.062 4.521 4.460 -0.001 0.000 0.416 139 C C 1.106 176.089 174.990 -0.012 0.000 1.305 139 C CA 0.064 59.076 59.018 -0.010 0.000 1.903 139 C CB -1.320 26.415 27.740 -0.010 0.000 2.704 139 C HN 0.473 nan 8.230 nan 0.000 0.629 140 K N 2.326 122.718 120.400 -0.013 0.000 2.349 140 K HA 0.155 4.474 4.320 -0.001 0.000 0.288 140 K C -0.230 176.358 176.600 -0.020 0.000 1.058 140 K CA 0.318 56.595 56.287 -0.017 0.000 0.953 140 K CB 0.185 32.675 32.500 -0.017 0.000 0.997 140 K HN 0.614 nan 8.250 nan 0.000 0.477 141 D N 2.488 122.874 120.400 -0.023 0.000 2.249 141 D HA 0.026 4.665 4.640 -0.001 0.000 0.246 141 D C 0.655 176.934 176.300 -0.035 0.000 1.114 141 D CA -0.091 53.893 54.000 -0.027 0.000 0.854 141 D CB 1.403 42.187 40.800 -0.027 0.000 1.132 141 D HN 0.701 nan 8.370 nan 0.000 0.461 142 T N 0.200 114.734 114.554 -0.033 0.000 2.995 142 T HA -0.023 4.327 4.350 -0.001 0.000 0.269 142 T C 0.988 175.658 174.700 -0.050 0.000 1.091 142 T CA 0.217 62.294 62.100 -0.037 0.000 1.128 142 T CB -0.063 68.788 68.868 -0.028 0.000 0.891 142 T HN 0.115 nan 8.240 nan 0.000 0.492 143 V N 2.518 122.401 119.914 -0.051 0.000 2.389 143 V HA 0.345 4.464 4.120 -0.001 0.000 0.264 143 V C -0.205 175.833 176.094 -0.093 0.000 1.049 143 V CA -0.484 61.777 62.300 -0.066 0.000 0.932 143 V CB 0.461 32.254 31.823 -0.050 0.000 1.011 143 V HN 0.511 nan 8.190 nan 0.000 0.475 144 Q N 4.285 123.999 119.800 -0.143 0.000 2.377 144 Q HA 0.666 5.006 4.340 -0.001 0.000 0.271 144 Q C -1.094 174.733 176.000 -0.289 0.000 1.077 144 Q CA -0.758 54.930 55.803 -0.192 0.000 0.820 144 Q CB 3.141 31.753 28.738 -0.210 0.000 1.347 144 Q HN 0.618 nan 8.270 nan 0.000 0.444 145 I N 1.766 122.175 120.570 -0.268 0.000 2.336 145 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 145 I C -0.247 175.661 176.117 -0.348 0.000 0.991 145 I CA -0.635 60.467 61.300 -0.331 0.000 1.227 145 I CB 0.849 38.679 38.000 -0.283 0.000 1.366 145 I HN 0.551 nan 8.210 nan 0.000 0.466 146 H N 3.490 122.316 119.070 -0.406 0.000 2.852 146 H HA 0.013 4.569 4.556 -0.001 0.000 0.362 146 H C 0.051 175.297 175.328 -0.136 0.000 1.122 146 H CA 0.440 56.272 56.048 -0.361 0.000 1.419 146 H CB 0.720 30.022 29.762 -0.767 0.000 1.401 146 H HN 0.581 nan 8.280 nan 0.000 0.609 147 D N 0.593 121.054 120.400 0.102 0.000 2.271 147 D HA 0.016 4.655 4.640 -0.001 0.000 0.206 147 D C 0.139 176.531 176.300 0.154 0.000 0.967 147 D CA 0.358 54.427 54.000 0.114 0.000 0.867 147 D CB 0.352 41.198 40.800 0.076 0.000 0.960 147 D HN 0.337 nan 8.370 nan 0.000 0.509 148 I N 1.478 122.168 120.570 0.200 0.000 2.618 148 I HA 0.074 4.244 4.170 -0.001 0.000 0.284 148 I C 0.771 177.026 176.117 0.231 0.000 1.146 148 I CA 0.621 62.033 61.300 0.187 0.000 1.425 148 I CB 0.603 38.704 38.000 0.168 0.000 1.383 148 I HN -0.054 nan 8.210 nan 0.000 0.562 149 T N 3.871 118.502 114.554 0.128 0.000 2.910 149 T HA 0.880 5.229 4.350 -0.001 0.000 0.287 149 T C -0.176 174.535 174.700 0.018 0.000 1.050 149 T CA -0.151 62.009 62.100 0.099 0.000 1.011 149 T CB 2.128 71.056 68.868 0.100 0.000 1.195 149 T HN 0.947 nan 8.240 nan 0.000 0.540 150 G N 0.748 109.539 108.800 -0.015 0.000 2.490 150 G HA2 0.331 4.290 3.960 -0.001 0.000 0.308 150 G HA3 0.331 4.290 3.960 -0.001 0.000 0.308 150 G C -0.152 174.714 174.900 -0.056 0.000 1.286 150 G CA -0.492 44.583 45.100 -0.041 0.000 0.825 150 G HN 0.652 nan 8.290 nan 0.000 0.479 151 K N -0.425 119.948 120.400 -0.044 0.000 2.155 151 K HA 0.150 4.469 4.320 -0.001 0.000 0.203 151 K C 0.278 176.857 176.600 -0.035 0.000 1.052 151 K CA 1.847 58.112 56.287 -0.036 0.000 0.948 151 K CB 0.021 32.517 32.500 -0.006 0.000 0.728 151 K HN 0.653 nan 8.250 nan 0.000 0.448 152 D N -3.180 117.205 120.400 -0.025 0.000 2.838 152 D HA 0.073 4.713 4.640 -0.001 0.000 0.334 152 D C 0.286 176.551 176.300 -0.058 0.000 1.315 152 D CA -0.735 53.265 54.000 -0.000 0.000 0.917 152 D CB 0.131 41.004 40.800 0.122 0.000 1.435 152 D HN -0.215 nan 8.370 nan 0.000 0.517 153 c N -0.947 117.622 118.600 -0.052 0.000 2.432 153 c HA -0.028 4.541 4.570 -0.001 0.000 0.280 153 c C 2.308 176.287 174.090 -0.186 0.000 1.353 153 c CA 1.093 57.326 56.329 -0.160 0.000 1.766 153 c CB -0.978 41.465 42.510 -0.113 0.000 1.924 153 c HN 0.618 nan 8.230 nan 0.000 0.509 154 Q N 1.610 121.328 119.800 -0.137 0.000 2.083 154 Q HA -0.125 4.214 4.340 -0.001 0.000 0.198 154 Q C 1.679 177.593 176.000 -0.143 0.000 0.969 154 Q CA 1.883 57.582 55.803 -0.173 0.000 0.838 154 Q CB -0.552 28.066 28.738 -0.200 0.000 0.900 154 Q HN 0.580 nan 8.270 nan 0.000 0.436 155 D N -0.432 119.905 120.400 -0.104 0.000 2.123 155 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 155 D C 1.693 177.925 176.300 -0.113 0.000 0.992 155 D CA 1.364 55.311 54.000 -0.088 0.000 0.833 155 D CB -0.139 40.627 40.800 -0.057 0.000 0.954 155 D HN 0.416 nan 8.370 nan 0.000 0.455 156 I N 0.272 120.745 120.570 -0.162 0.000 2.226 156 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 156 I C 2.471 178.457 176.117 -0.220 0.000 1.100 156 I CA 1.051 62.220 61.300 -0.219 0.000 1.374 156 I CB -0.313 37.442 38.000 -0.408 0.000 1.057 156 I HN 0.004 nan 8.210 nan 0.000 0.413 157 A N 0.966 123.648 122.820 -0.230 0.000 1.933 157 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 157 A C 1.971 179.478 177.584 -0.129 0.000 1.175 157 A CA 1.867 53.793 52.037 -0.185 0.000 0.628 157 A CB -0.627 18.263 19.000 -0.183 0.000 0.814 157 A HN 0.411 nan 8.150 nan 0.000 0.444 158 N N -0.132 118.497 118.700 -0.118 0.000 2.459 158 N HA -0.049 4.691 4.740 -0.001 0.000 0.181 158 N C 1.129 176.597 175.510 -0.070 0.000 1.046 158 N CA 0.913 53.909 53.050 -0.089 0.000 0.904 158 N CB -0.178 38.259 38.487 -0.084 0.000 0.964 158 N HN 0.549 nan 8.380 nan 0.000 0.444 159 K N -0.458 119.899 120.400 -0.072 0.000 2.444 159 K HA 0.164 4.484 4.320 -0.001 0.000 0.193 159 K C 0.701 177.276 176.600 -0.041 0.000 1.024 159 K CA 0.321 56.579 56.287 -0.049 0.000 1.077 159 K CB 0.461 32.936 32.500 -0.043 0.000 0.833 159 K HN 0.207 nan 8.250 nan 0.000 0.517 160 G N 0.758 109.526 108.800 -0.053 0.000 2.201 160 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.212 160 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.212 160 G C 0.238 175.114 174.900 -0.040 0.000 0.994 160 G CA -0.146 44.930 45.100 -0.040 0.000 0.644 160 G HN 0.414 nan 8.290 nan 0.000 0.508 161 A N 0.071 122.856 122.820 -0.058 0.000 2.498 161 A HA 0.642 4.962 4.320 -0.001 0.000 0.239 161 A C 1.071 178.603 177.584 -0.086 0.000 1.068 161 A CA 1.475 53.476 52.037 -0.061 0.000 0.766 161 A CB 0.284 19.216 19.000 -0.112 0.000 1.003 161 A HN 0.455 nan 8.150 nan 0.000 0.497 162 K N 0.042 120.406 120.400 -0.061 0.000 2.538 162 K HA 0.116 4.436 4.320 -0.001 0.000 0.215 162 K C 0.412 176.986 176.600 -0.043 0.000 1.345 162 K CA 0.081 56.337 56.287 -0.051 0.000 0.985 162 K CB 0.679 33.162 32.500 -0.028 0.000 1.116 162 K HN 0.823 nan 8.250 nan 0.000 0.582 163 Q N 1.327 121.098 119.800 -0.048 0.000 2.282 163 Q HA 0.288 4.628 4.340 -0.001 0.000 0.260 163 Q C -1.001 174.984 176.000 -0.026 0.000 0.964 163 Q CA -0.349 55.438 55.803 -0.027 0.000 0.880 163 Q CB 1.672 30.412 28.738 0.003 0.000 1.286 163 Q HN -0.036 nan 8.270 nan 0.000 0.445 164 S N 1.375 117.068 115.700 -0.012 0.000 2.549 164 S HA 0.545 5.015 4.470 -0.001 0.000 0.286 164 S C 0.134 174.723 174.600 -0.019 0.000 1.314 164 S CA 0.400 58.558 58.200 -0.071 0.000 1.062 164 S CB 0.823 64.003 63.200 -0.034 0.000 0.865 164 S HN 0.866 nan 8.310 nan 0.000 0.498 165 G N 1.549 110.268 108.800 -0.134 0.000 2.404 165 G HA2 0.237 4.196 3.960 -0.001 0.000 0.253 165 G HA3 0.237 4.196 3.960 -0.001 0.000 0.253 165 G C -1.781 173.136 174.900 0.028 0.000 1.253 165 G CA -1.087 44.029 45.100 0.026 0.000 0.917 165 G HN 0.587 nan 8.290 nan 0.000 0.480 166 L N 0.799 122.021 121.223 -0.001 0.000 2.290 166 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 166 L C -0.982 175.710 176.870 -0.297 0.000 1.078 166 L CA -0.398 54.389 54.840 -0.088 0.000 0.815 166 L CB 0.690 42.658 42.059 -0.151 0.000 1.162 166 L HN 0.506 nan 8.230 nan 0.000 0.435 167 Y N 1.729 121.939 120.300 -0.150 0.000 2.534 167 Y HA 0.414 4.964 4.550 -0.001 0.000 0.345 167 Y C -0.305 175.445 175.900 -0.251 0.000 1.031 167 Y CA -0.803 57.205 58.100 -0.152 0.000 1.022 167 Y CB 1.672 40.082 38.460 -0.083 0.000 1.292 167 Y HN 0.233 nan 8.280 nan 0.000 0.459 168 F N 4.780 124.782 119.950 0.087 0.000 2.443 168 F HA 0.411 4.937 4.527 -0.001 0.000 0.353 168 F C 0.529 176.267 175.800 -0.103 0.000 1.101 168 F CA -0.598 57.382 58.000 -0.034 0.000 1.226 168 F CB 0.606 39.582 39.000 -0.039 0.000 1.140 168 F HN 0.226 nan 8.300 nan 0.000 0.557 169 I N 0.818 121.319 120.570 -0.115 0.000 3.002 169 I HA 0.607 4.776 4.170 -0.001 0.000 0.310 169 I C -1.483 174.366 176.117 -0.447 0.000 1.087 169 I CA -1.110 60.037 61.300 -0.254 0.000 1.017 169 I CB 2.293 40.141 38.000 -0.254 0.000 1.226 169 I HN 0.637 nan 8.210 nan 0.000 0.443 170 K N 4.442 124.680 120.400 -0.270 0.000 2.764 170 K HA 0.518 4.837 4.320 -0.001 0.000 0.239 170 K C -2.857 173.691 176.600 -0.088 0.000 1.048 170 K CA -1.304 54.864 56.287 -0.197 0.000 1.057 170 K CB 1.514 33.951 32.500 -0.106 0.000 1.251 170 K HN 0.386 nan 8.250 nan 0.000 0.524 171 P HA -0.047 nan 4.420 nan 0.000 0.267 171 P C 0.939 178.245 177.300 0.011 0.000 1.201 171 P CA -0.063 63.038 63.100 0.002 0.000 0.775 171 P CB 0.682 32.405 31.700 0.038 0.000 0.854 172 L N 1.678 122.904 121.223 0.006 0.000 2.013 172 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 172 L C 1.962 178.843 176.870 0.018 0.000 1.073 172 L CA 1.904 56.749 54.840 0.008 0.000 0.753 172 L CB -0.734 41.328 42.059 0.006 0.000 0.890 172 L HN 0.459 nan 8.230 nan 0.000 0.432 173 K N 0.110 120.522 120.400 0.019 0.000 2.504 173 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 173 K C 0.745 177.377 176.600 0.054 0.000 1.036 173 K CA 0.157 56.462 56.287 0.029 0.000 0.984 173 K CB -0.052 32.458 32.500 0.017 0.000 0.788 173 K HN 0.234 nan 8.250 nan 0.000 0.488 174 A N 2.708 125.572 122.820 0.074 0.000 2.401 174 A HA 0.037 4.357 4.320 -0.001 0.000 0.259 174 A C 1.011 178.651 177.584 0.094 0.000 1.103 174 A CA -0.546 51.565 52.037 0.123 0.000 0.789 174 A CB 0.214 19.344 19.000 0.218 0.000 1.035 174 A HN 0.364 nan 8.150 nan 0.000 0.491 175 N N 0.835 119.592 118.700 0.095 0.000 2.409 175 N HA -0.044 4.696 4.740 -0.001 0.000 0.179 175 N C 0.281 175.829 175.510 0.063 0.000 1.032 175 N CA 0.732 53.822 53.050 0.067 0.000 0.898 175 N CB 0.098 38.619 38.487 0.058 0.000 0.971 175 N HN 0.676 nan 8.380 nan 0.000 0.441 176 Q N 0.684 120.543 119.800 0.098 0.000 2.377 176 Q HA 0.163 4.503 4.340 -0.001 0.000 0.279 176 Q C -1.354 174.726 176.000 0.133 0.000 1.049 176 Q CA -0.802 55.051 55.803 0.082 0.000 0.825 176 Q CB 2.042 30.828 28.738 0.080 0.000 1.401 176 Q HN 0.313 nan 8.270 nan 0.000 0.404 177 Q N 1.627 121.446 119.800 0.032 0.000 2.524 177 Q HA 0.492 4.832 4.340 -0.001 0.000 0.246 177 Q C -0.796 175.303 176.000 0.165 0.000 1.063 177 Q CA -0.133 55.655 55.803 -0.026 0.000 0.945 177 Q CB 0.442 29.101 28.738 -0.133 0.000 1.292 177 Q HN 0.496 nan 8.270 nan 0.000 0.518 178 F N -1.851 118.214 119.950 0.192 0.000 2.654 178 F HA 0.538 5.064 4.527 -0.001 0.000 0.308 178 F C -1.704 174.269 175.800 0.288 0.000 1.108 178 F CA -1.727 56.413 58.000 0.233 0.000 0.957 178 F CB 0.769 39.825 39.000 0.093 0.000 1.309 178 F HN 0.480 nan 8.300 nan 0.000 0.446 179 L N 3.482 124.922 121.223 0.362 0.000 2.380 179 L HA 0.738 5.078 4.340 -0.001 0.000 0.273 179 L C -0.300 176.618 176.870 0.081 0.000 1.138 179 L CA -0.279 54.549 54.840 -0.019 0.000 0.832 179 L CB 1.293 43.233 42.059 -0.198 0.000 1.124 179 L HN 0.776 nan 8.230 nan 0.000 0.454 180 V N 2.153 122.073 119.914 0.009 0.000 3.160 180 V HA 0.502 4.621 4.120 -0.001 0.000 0.310 180 V C -1.285 174.848 176.094 0.065 0.000 1.181 180 V CA -1.079 61.257 62.300 0.060 0.000 1.047 180 V CB 1.489 33.400 31.823 0.145 0.000 1.068 180 V HN 0.650 nan 8.190 nan 0.000 0.441 181 Y N 1.254 121.530 120.300 -0.040 0.000 2.341 181 Y HA 0.682 5.232 4.550 -0.001 0.000 0.340 181 Y C -0.060 175.922 175.900 0.137 0.000 0.997 181 Y CA -0.493 57.636 58.100 0.048 0.000 1.149 181 Y CB 0.876 39.352 38.460 0.027 0.000 1.171 181 Y HN 0.935 nan 8.280 nan 0.000 0.494 182 c N 6.335 124.710 118.600 -0.376 0.000 2.319 182 c HA 0.294 4.863 4.570 -0.001 0.000 0.335 182 c C -0.031 173.755 174.090 -0.506 0.000 1.274 182 c CA -0.855 55.292 56.329 -0.304 0.000 1.806 182 c CB 0.370 42.684 42.510 -0.326 0.000 2.329 182 c HN 0.805 nan 8.230 nan 0.000 0.524 183 E N 3.363 123.479 120.200 -0.140 0.000 2.055 183 E HA 0.450 4.799 4.350 -0.001 0.000 0.274 183 E C -1.126 175.514 176.600 0.066 0.000 0.949 183 E CA -0.151 56.243 56.400 -0.009 0.000 0.775 183 E CB 0.477 30.263 29.700 0.143 0.000 1.097 183 E HN 0.651 nan 8.360 nan 0.000 0.404 184 I N 5.182 125.741 120.570 -0.018 0.000 2.354 184 I HA 0.150 4.319 4.170 -0.001 0.000 0.286 184 I C 0.194 176.321 176.117 0.017 0.000 1.007 184 I CA -0.881 60.407 61.300 -0.021 0.000 1.167 184 I CB 1.002 38.938 38.000 -0.107 0.000 1.320 184 I HN 0.526 nan 8.210 nan 0.000 0.458 185 D N 4.635 125.065 120.400 0.051 0.000 2.506 185 D HA 0.193 4.833 4.640 -0.001 0.000 0.272 185 D C 1.315 177.620 176.300 0.008 0.000 1.214 185 D CA -0.627 53.398 54.000 0.043 0.000 1.067 185 D CB 0.794 41.644 40.800 0.083 0.000 1.117 185 D HN 0.483 nan 8.370 nan 0.000 0.578 186 G N -1.109 107.694 108.800 0.005 0.000 2.443 186 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.219 186 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.219 186 G C 1.115 176.005 174.900 -0.017 0.000 1.131 186 G CA 0.466 45.561 45.100 -0.008 0.000 0.775 186 G HN 0.435 nan 8.290 nan 0.000 0.547 187 S N 0.140 115.830 115.700 -0.016 0.000 2.701 187 S HA 0.349 4.819 4.470 -0.001 0.000 0.220 187 S C 1.731 176.300 174.600 -0.052 0.000 0.954 187 S CA 0.617 58.798 58.200 -0.031 0.000 0.936 187 S CB -0.036 63.148 63.200 -0.026 0.000 0.777 187 S HN 1.127 nan 8.310 nan 0.000 0.518 188 G N 2.011 110.778 108.800 -0.055 0.000 2.143 188 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.249 188 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.249 188 G C -0.313 174.517 174.900 -0.117 0.000 0.981 188 G CA -0.341 44.710 45.100 -0.081 0.000 0.665 188 G HN 0.578 nan 8.290 nan 0.000 0.528 189 N N 0.540 119.174 118.700 -0.109 0.000 2.444 189 N HA 0.514 5.253 4.740 -0.001 0.000 0.271 189 N C 0.411 175.816 175.510 -0.174 0.000 1.069 189 N CA 0.420 53.352 53.050 -0.196 0.000 0.965 189 N CB 1.277 39.652 38.487 -0.187 0.000 1.092 189 N HN 0.381 nan 8.380 nan 0.000 0.476 190 G N 2.063 110.703 108.800 -0.266 0.000 2.603 190 G HA2 0.282 4.241 3.960 -0.001 0.000 0.324 190 G HA3 0.282 4.241 3.960 -0.001 0.000 0.324 190 G C -1.098 173.682 174.900 -0.201 0.000 1.178 190 G CA -0.576 44.410 45.100 -0.190 0.000 1.023 190 G HN 0.489 nan 8.290 nan 0.000 0.482 191 W N 1.652 122.905 121.300 -0.078 0.000 2.272 191 W HA 0.433 5.092 4.660 -0.001 0.000 0.318 191 W C 0.486 177.014 176.519 0.014 0.000 1.255 191 W CA -0.357 56.975 57.345 -0.021 0.000 1.200 191 W CB 1.353 30.804 29.460 -0.016 0.000 1.170 191 W HN 0.259 nan 8.180 nan 0.000 0.549 192 T N 3.134 117.875 114.554 0.312 0.000 2.738 192 T HA 0.322 4.671 4.350 -0.001 0.000 0.298 192 T C -0.158 174.750 174.700 0.346 0.000 0.962 192 T CA -0.645 61.627 62.100 0.287 0.000 0.972 192 T CB 0.316 69.348 68.868 0.274 0.000 0.928 192 T HN 0.087 nan 8.240 nan 0.000 0.474 193 V N 5.508 125.635 119.914 0.356 0.000 2.488 193 V HA 0.238 4.357 4.120 -0.001 0.000 0.277 193 V C 0.672 177.010 176.094 0.406 0.000 1.046 193 V CA -0.259 62.233 62.300 0.320 0.000 0.986 193 V CB 0.088 32.183 31.823 0.453 0.000 0.989 193 V HN 0.966 nan 8.190 nan 0.000 0.475 194 F N 1.397 121.426 119.950 0.132 0.000 2.724 194 F HA 0.485 5.012 4.527 -0.001 0.000 0.306 194 F C 0.408 176.031 175.800 -0.295 0.000 1.100 194 F CA -0.085 57.900 58.000 -0.026 0.000 1.255 194 F CB 0.356 39.246 39.000 -0.183 0.000 1.072 194 F HN 0.441 nan 8.300 nan 0.000 0.589 195 Q N 1.856 121.366 119.800 -0.483 0.000 2.309 195 Q HA 0.448 4.787 4.340 -0.001 0.000 0.273 195 Q C -1.996 173.652 176.000 -0.587 0.000 1.040 195 Q CA -0.520 55.046 55.803 -0.395 0.000 0.834 195 Q CB 2.748 31.564 28.738 0.130 0.000 1.345 195 Q HN 0.284 nan 8.270 nan 0.000 0.414 196 K N 2.376 122.399 120.400 -0.628 0.000 2.581 196 K HA 0.487 4.806 4.320 -0.001 0.000 0.249 196 K C -1.564 174.898 176.600 -0.230 0.000 0.966 196 K CA -0.430 55.582 56.287 -0.458 0.000 0.811 196 K CB 1.108 33.260 32.500 -0.581 0.000 1.223 196 K HN 0.428 nan 8.250 nan 0.000 0.438 197 R N 4.553 124.939 120.500 -0.190 0.000 2.637 197 R HA 0.569 4.909 4.340 -0.001 0.000 0.291 197 R C -0.040 176.204 176.300 -0.093 0.000 0.963 197 R CA -0.653 55.360 56.100 -0.145 0.000 0.901 197 R CB 1.160 31.379 30.300 -0.134 0.000 1.160 197 R HN 0.765 nan 8.270 nan 0.000 0.457 198 L N 0.180 121.332 121.223 -0.119 0.000 3.122 198 L HA 0.112 4.452 4.340 -0.001 0.000 0.296 198 L C 0.236 176.980 176.870 -0.211 0.000 1.040 198 L CA 0.419 55.185 54.840 -0.124 0.000 1.164 198 L CB 0.571 42.561 42.059 -0.115 0.000 1.990 198 L HN 0.598 nan 8.230 nan 0.000 0.579 199 D N -1.794 118.300 120.400 -0.510 0.000 2.412 199 D HA 0.147 4.786 4.640 -0.001 0.000 0.326 199 D C 1.168 176.926 176.300 -0.903 0.000 1.209 199 D CA 0.702 54.365 54.000 -0.562 0.000 0.876 199 D CB 0.369 41.042 40.800 -0.211 0.000 1.344 199 D HN 0.106 nan 8.370 nan 0.000 0.503 200 G N 0.703 108.804 108.800 -1.165 0.000 2.143 200 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.249 200 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.249 200 G C 1.162 175.946 174.900 -0.194 0.000 0.981 200 G CA 0.963 45.665 45.100 -0.664 0.000 0.665 200 G HN 0.812 nan 8.290 nan 0.000 0.528 201 S N -1.730 113.889 115.700 -0.135 0.000 2.428 201 S HA 0.336 4.805 4.470 -0.001 0.000 0.230 201 S C 0.967 175.613 174.600 0.077 0.000 1.014 201 S CA 1.028 59.219 58.200 -0.014 0.000 0.957 201 S CB 0.485 63.681 63.200 -0.007 0.000 0.784 201 S HN 0.892 nan 8.310 nan 0.000 0.499 202 V N 2.758 122.770 119.914 0.163 0.000 2.483 202 V HA 0.405 4.525 4.120 -0.001 0.000 0.295 202 V C -0.522 175.764 176.094 0.320 0.000 1.035 202 V CA -0.961 61.493 62.300 0.256 0.000 0.896 202 V CB 1.592 33.632 31.823 0.363 0.000 0.986 202 V HN 0.243 nan 8.190 nan 0.000 0.447 203 D N 2.712 123.206 120.400 0.156 0.000 2.317 203 D HA 0.232 4.871 4.640 -0.001 0.000 0.252 203 D C 0.126 176.455 176.300 0.047 0.000 1.174 203 D CA -0.098 53.973 54.000 0.119 0.000 0.866 203 D CB 0.951 41.754 40.800 0.006 0.000 1.127 203 D HN 0.359 nan 8.370 nan 0.000 0.467 204 F N 2.133 122.091 119.950 0.012 0.000 2.765 204 F HA 0.160 4.686 4.527 -0.001 0.000 0.302 204 F C 1.450 177.289 175.800 0.064 0.000 1.111 204 F CA -0.105 57.936 58.000 0.068 0.000 1.359 204 F CB 0.055 39.197 39.000 0.237 0.000 1.097 204 F HN 0.216 nan 8.300 nan 0.000 0.577 205 K N 2.208 122.682 120.400 0.123 0.000 2.171 205 K HA 0.122 4.442 4.320 -0.001 0.000 0.274 205 K C -0.319 176.309 176.600 0.046 0.000 1.110 205 K CA 0.114 56.484 56.287 0.137 0.000 0.952 205 K CB -0.144 32.411 32.500 0.092 0.000 1.309 205 K HN -0.132 nan 8.250 nan 0.000 0.414 206 K N 1.982 122.447 120.400 0.109 0.000 2.444 206 K HA 0.237 4.557 4.320 -0.001 0.000 0.252 206 K C -0.461 176.298 176.600 0.265 0.000 0.993 206 K CA -1.035 55.211 56.287 -0.067 0.000 0.847 206 K CB 1.446 33.429 32.500 -0.861 0.000 1.340 206 K HN 0.643 nan 8.250 nan 0.000 0.446 207 N N -1.001 117.795 118.700 0.160 0.000 2.476 207 N HA 0.104 4.843 4.740 -0.001 0.000 0.287 207 N C 0.965 176.585 175.510 0.184 0.000 1.262 207 N CA -0.623 52.477 53.050 0.083 0.000 0.980 207 N CB 0.270 38.760 38.487 0.004 0.000 1.163 207 N HN 0.709 nan 8.380 nan 0.000 0.592 208 W N 0.118 121.381 121.300 -0.061 0.000 2.333 208 W HA -0.162 4.498 4.660 0.000 0.000 0.316 208 W C 1.131 177.700 176.519 0.082 0.000 1.215 208 W CA 1.027 58.395 57.345 0.038 0.000 1.278 208 W CB -0.122 29.316 29.460 -0.038 0.000 1.154 208 W HN 0.343 nan 8.180 nan 0.000 0.486 209 I N 1.341 121.990 120.570 0.132 0.000 2.163 209 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 209 I C 2.474 178.574 176.117 -0.027 0.000 1.085 209 I CA 1.661 62.984 61.300 0.037 0.000 1.347 209 I CB -1.610 36.442 38.000 0.087 0.000 1.044 209 I HN 0.187 nan 8.210 nan 0.000 0.408 210 Q N -0.672 119.130 119.800 0.003 0.000 2.084 210 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 210 Q C 2.278 178.319 176.000 0.068 0.000 0.978 210 Q CA 1.653 57.460 55.803 0.006 0.000 0.844 210 Q CB -0.257 28.415 28.738 -0.110 0.000 0.898 210 Q HN 0.468 nan 8.270 nan 0.000 0.426 211 Y N 0.816 121.108 120.300 -0.014 0.000 2.373 211 Y HA -0.154 4.396 4.550 -0.001 0.000 0.293 211 Y C 2.322 178.034 175.900 -0.314 0.000 1.129 211 Y CA 1.160 59.178 58.100 -0.136 0.000 1.226 211 Y CB 0.084 38.346 38.460 -0.330 0.000 1.000 211 Y HN 0.007 nan 8.280 nan 0.000 0.549 212 K N 0.168 120.360 120.400 -0.348 0.000 2.062 212 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 212 K C 1.352 177.795 176.600 -0.262 0.000 1.051 212 K CA 1.567 57.577 56.287 -0.460 0.000 0.941 212 K CB 0.129 32.400 32.500 -0.382 0.000 0.719 212 K HN 0.165 nan 8.250 nan 0.000 0.440 213 E N -0.071 120.047 120.200 -0.137 0.000 2.364 213 E HA 0.127 4.476 4.350 -0.001 0.000 0.196 213 E C 0.579 177.119 176.600 -0.101 0.000 0.990 213 E CA 0.729 57.065 56.400 -0.108 0.000 0.886 213 E CB 0.903 30.572 29.700 -0.051 0.000 0.866 213 E HN 0.491 nan 8.360 nan 0.000 0.493 214 G N 1.366 110.146 108.800 -0.033 0.000 2.629 214 G HA2 0.025 3.985 3.960 -0.001 0.000 0.686 214 G HA3 0.025 3.985 3.960 -0.001 0.000 0.686 214 G C -0.651 174.255 174.900 0.011 0.000 1.232 214 G CA -0.482 44.582 45.100 -0.060 0.000 0.803 214 G HN 0.142 nan 8.290 nan 0.000 0.638 215 F N -1.180 118.721 119.950 -0.082 0.000 2.745 215 F HA 0.933 5.459 4.527 -0.001 0.000 0.316 215 F C 0.822 176.537 175.800 -0.141 0.000 1.155 215 F CA -0.132 57.761 58.000 -0.179 0.000 0.937 215 F CB 0.958 39.785 39.000 -0.287 0.000 1.361 215 F HN 2.532 nan 8.300 nan 0.000 0.472 216 G N 0.689 109.518 108.800 0.049 0.000 2.615 216 G HA2 0.135 4.095 3.960 -0.001 0.000 0.218 216 G HA3 0.135 4.095 3.960 -0.001 0.000 0.218 216 G C -1.845 172.879 174.900 -0.293 0.000 1.339 216 G CA -0.279 44.819 45.100 -0.003 0.000 0.884 216 G HN 1.303 nan 8.290 nan 0.000 0.559 217 H N -1.446 117.691 119.070 0.111 0.000 2.768 217 H HA 0.695 5.250 4.556 -0.001 0.000 0.371 217 H C 0.028 175.319 175.328 -0.062 0.000 1.151 217 H CA -0.747 55.312 56.048 0.018 0.000 1.165 217 H CB 1.590 31.368 29.762 0.026 0.000 1.722 217 H HN 0.535 nan 8.280 nan 0.000 0.543 218 L N 2.172 123.367 121.223 -0.047 0.000 2.289 218 L HA 0.525 4.865 4.340 -0.001 0.000 0.285 218 L C -0.258 176.584 176.870 -0.046 0.000 1.049 218 L CA -0.571 54.161 54.840 -0.180 0.000 0.804 218 L CB 1.205 43.112 42.059 -0.253 0.000 1.195 218 L HN 0.675 nan 8.230 nan 0.000 0.428 219 S N 1.282 116.963 115.700 -0.032 0.000 2.526 219 S HA 0.526 4.995 4.470 -0.001 0.000 0.293 219 S C -2.360 172.298 174.600 0.096 0.000 1.092 219 S CA -1.447 56.758 58.200 0.009 0.000 0.980 219 S CB 2.139 65.336 63.200 -0.006 0.000 1.048 219 S HN 0.300 nan 8.310 nan 0.000 0.483 220 P HA -0.034 nan 4.420 nan 0.000 0.222 220 P C 1.377 178.821 177.300 0.240 0.000 1.147 220 P CA 1.190 64.388 63.100 0.162 0.000 0.790 220 P CB -0.255 31.470 31.700 0.041 0.000 0.780 221 T N -5.436 109.197 114.554 0.132 0.000 3.100 221 T HA 0.266 4.615 4.350 -0.001 0.000 0.253 221 T C 1.448 176.182 174.700 0.057 0.000 1.118 221 T CA 0.378 62.538 62.100 0.100 0.000 1.058 221 T CB -1.021 67.868 68.868 0.036 0.000 0.953 221 T HN 0.207 nan 8.240 nan 0.000 0.515 222 G N 2.106 110.857 108.800 -0.081 0.000 2.295 222 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.287 222 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.287 222 G C 0.481 175.258 174.900 -0.206 0.000 1.055 222 G CA 0.557 45.384 45.100 -0.454 0.000 0.922 222 G HN 1.048 nan 8.290 nan 0.000 0.503 223 T N -2.814 111.676 114.554 -0.107 0.000 3.200 223 T HA 0.534 4.884 4.350 -0.001 0.000 0.284 223 T C 0.639 175.322 174.700 -0.028 0.000 1.009 223 T CA 0.773 62.838 62.100 -0.059 0.000 0.907 223 T CB 0.703 69.549 68.868 -0.036 0.000 1.120 223 T HN 1.270 nan 8.240 nan 0.000 0.534 224 T N -1.152 113.406 114.554 0.007 0.000 2.916 224 T HA 0.631 4.981 4.350 -0.001 0.000 0.292 224 T C -0.921 173.881 174.700 0.170 0.000 1.055 224 T CA -0.921 61.232 62.100 0.088 0.000 1.009 224 T CB 2.344 71.288 68.868 0.127 0.000 1.118 224 T HN 0.201 nan 8.240 nan 0.000 0.497 225 E N 0.905 121.221 120.200 0.192 0.000 2.266 225 E HA 0.636 4.986 4.350 -0.001 0.000 0.277 225 E C -0.943 175.892 176.600 0.393 0.000 1.018 225 E CA -0.716 55.821 56.400 0.228 0.000 0.840 225 E CB 1.211 31.052 29.700 0.234 0.000 1.082 225 E HN 0.679 nan 8.360 nan 0.000 0.395 226 F N -0.392 119.701 119.950 0.238 0.000 2.744 226 F HA 0.471 4.998 4.527 -0.001 0.000 0.311 226 F C -2.104 173.727 175.800 0.051 0.000 1.144 226 F CA -1.195 56.828 58.000 0.039 0.000 0.938 226 F CB 1.190 40.167 39.000 -0.037 0.000 1.292 226 F HN 0.509 nan 8.300 nan 0.000 0.444 227 W N 5.780 126.812 121.300 -0.447 0.000 2.554 227 W HA 0.396 5.056 4.660 -0.001 0.000 0.324 227 W C -0.411 175.997 176.519 -0.184 0.000 1.018 227 W CA -0.941 56.137 57.345 -0.445 0.000 1.243 227 W CB 2.159 30.887 29.460 -1.220 0.000 1.345 227 W HN 0.884 nan 8.180 nan 0.000 0.441 228 L N 5.329 126.365 121.223 -0.311 0.000 2.083 228 L HA 0.176 4.516 4.340 -0.001 0.000 0.209 228 L C 0.862 177.502 176.870 -0.382 0.000 1.083 228 L CA 2.648 57.360 54.840 -0.213 0.000 0.752 228 L CB -0.679 41.338 42.059 -0.071 0.000 0.899 228 L HN 0.675 nan 8.230 nan 0.000 0.433 229 G N -1.471 106.951 108.800 -0.630 0.000 3.101 229 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.672 229 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.672 229 G C 0.057 174.684 174.900 -0.456 0.000 1.331 229 G CA -0.045 44.849 45.100 -0.343 0.000 0.925 229 G HN 0.256 nan 8.290 nan 0.000 0.596 230 N N 0.001 118.427 118.700 -0.457 0.000 2.104 230 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 230 N C 2.002 177.047 175.510 -0.776 0.000 1.024 230 N CA 1.573 54.117 53.050 -0.844 0.000 0.853 230 N CB 0.042 37.504 38.487 -1.707 0.000 1.008 230 N HN 0.630 nan 8.380 nan 0.000 0.424 231 E N 1.578 121.417 120.200 -0.601 0.000 2.051 231 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 231 E C 1.515 178.017 176.600 -0.162 0.000 0.991 231 E CA 1.468 57.766 56.400 -0.170 0.000 0.799 231 E CB 0.110 29.763 29.700 -0.079 0.000 0.748 231 E HN 0.225 nan 8.360 nan 0.000 0.449 232 K N -0.175 120.000 120.400 -0.376 0.000 2.026 232 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 232 K C 2.249 178.705 176.600 -0.241 0.000 1.048 232 K CA 1.644 57.635 56.287 -0.493 0.000 0.929 232 K CB -0.268 31.716 32.500 -0.861 0.000 0.713 232 K HN 0.198 nan 8.250 nan 0.000 0.439 233 I N 0.265 120.664 120.570 -0.285 0.000 2.226 233 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 233 I C 2.537 178.581 176.117 -0.123 0.000 1.100 233 I CA 1.372 62.521 61.300 -0.251 0.000 1.374 233 I CB -0.424 37.280 38.000 -0.494 0.000 1.057 233 I HN 0.243 nan 8.210 nan 0.000 0.413 234 H N 1.536 120.519 119.070 -0.144 0.000 2.319 234 H HA -0.183 4.373 4.556 -0.001 0.000 0.297 234 H C 2.080 177.379 175.328 -0.049 0.000 1.097 234 H CA 1.967 57.989 56.048 -0.045 0.000 1.285 234 H CB -0.302 29.520 29.762 0.099 0.000 1.368 234 H HN 0.205 nan 8.280 nan 0.000 0.495 235 L N -0.184 120.900 121.223 -0.232 0.000 2.093 235 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 235 L C 2.349 179.121 176.870 -0.164 0.000 1.085 235 L CA 0.654 55.362 54.840 -0.220 0.000 0.755 235 L CB -0.289 41.773 42.059 0.004 0.000 0.904 235 L HN 0.360 nan 8.230 nan 0.000 0.435 236 I N -0.223 120.277 120.570 -0.116 0.000 2.163 236 I HA -0.222 3.947 4.170 -0.001 0.000 0.240 236 I C 2.675 178.505 176.117 -0.477 0.000 1.081 236 I CA 1.901 63.087 61.300 -0.191 0.000 1.353 236 I CB -1.398 36.531 38.000 -0.118 0.000 1.054 236 I HN 0.345 nan 8.210 nan 0.000 0.407 237 S N -0.130 115.312 115.700 -0.430 0.000 2.561 237 S HA -0.039 4.431 4.470 -0.001 0.000 0.225 237 S C 1.410 175.862 174.600 -0.247 0.000 0.977 237 S CA 0.794 58.729 58.200 -0.442 0.000 0.926 237 S CB -0.765 62.356 63.200 -0.131 0.000 0.769 237 S HN 0.600 nan 8.310 nan 0.000 0.533 238 T N -1.380 113.019 114.554 -0.258 0.000 3.252 238 T HA 0.321 4.670 4.350 -0.001 0.000 0.286 238 T C -0.005 174.620 174.700 -0.126 0.000 1.013 238 T CA -0.629 61.362 62.100 -0.181 0.000 0.914 238 T CB -0.272 68.447 68.868 -0.247 0.000 1.131 238 T HN 0.347 nan 8.240 nan 0.000 0.529 239 Q N 1.980 121.720 119.800 -0.099 0.000 2.286 239 Q HA 0.247 4.587 4.340 -0.001 0.000 0.290 239 Q C -0.078 175.928 176.000 0.011 0.000 1.049 239 Q CA -0.043 55.742 55.803 -0.031 0.000 0.923 239 Q CB 0.483 29.225 28.738 0.007 0.000 1.183 239 Q HN 0.296 nan 8.270 nan 0.000 0.383 240 S N 1.825 117.531 115.700 0.010 0.000 2.563 240 S HA 0.120 4.590 4.470 -0.001 0.000 0.294 240 S C 0.590 175.212 174.600 0.036 0.000 1.279 240 S CA 0.480 58.692 58.200 0.020 0.000 1.069 240 S CB 0.307 63.517 63.200 0.016 0.000 0.828 240 S HN 0.814 nan 8.310 nan 0.000 0.497 241 A N 3.566 126.410 122.820 0.039 0.000 2.783 241 A HA -0.187 4.133 4.320 -0.001 0.000 0.292 241 A C 0.232 177.855 177.584 0.065 0.000 1.495 241 A CA 0.818 52.882 52.037 0.046 0.000 0.787 241 A CB -2.080 16.940 19.000 0.034 0.000 1.017 241 A HN 0.730 nan 8.150 nan 0.000 0.516 242 I N -0.295 120.331 120.570 0.094 0.000 2.641 242 I HA 0.238 4.408 4.170 -0.001 0.000 0.275 242 I C -2.563 173.681 176.117 0.212 0.000 1.129 242 I CA -1.967 59.419 61.300 0.144 0.000 1.094 242 I CB 1.638 39.747 38.000 0.183 0.000 1.232 242 I HN -0.002 nan 8.210 nan 0.000 0.503 243 P HA 0.082 nan 4.420 nan 0.000 0.265 243 P C -1.168 176.282 177.300 0.249 0.000 1.193 243 P CA 0.470 63.672 63.100 0.169 0.000 0.765 243 P CB 0.376 32.134 31.700 0.096 0.000 0.823 244 Y N 1.352 121.739 120.300 0.144 0.000 2.549 244 Y HA 0.667 5.216 4.550 -0.001 0.000 0.339 244 Y C 0.146 176.209 175.900 0.270 0.000 1.053 244 Y CA -0.579 57.646 58.100 0.208 0.000 1.105 244 Y CB 1.889 40.495 38.460 0.244 0.000 1.258 244 Y HN 0.403 nan 8.280 nan 0.000 0.478 245 A N 2.380 125.378 122.820 0.297 0.000 2.413 245 A HA 0.727 5.047 4.320 -0.001 0.000 0.307 245 A C -2.240 175.507 177.584 0.272 0.000 1.087 245 A CA -0.672 51.546 52.037 0.302 0.000 0.750 245 A CB 1.429 20.566 19.000 0.228 0.000 1.296 245 A HN 0.627 nan 8.150 nan 0.000 0.423 246 L N 1.104 122.452 121.223 0.209 0.000 2.341 246 L HA 0.769 5.108 4.340 -0.001 0.000 0.278 246 L C -0.093 176.875 176.870 0.163 0.000 1.005 246 L CA -0.315 54.553 54.840 0.047 0.000 0.818 246 L CB 1.472 43.372 42.059 -0.264 0.000 1.259 246 L HN 0.766 nan 8.230 nan 0.000 0.418 247 R N 4.129 124.698 120.500 0.114 0.000 2.387 247 R HA 0.741 5.080 4.340 -0.001 0.000 0.314 247 R C -1.767 174.407 176.300 -0.210 0.000 0.958 247 R CA -0.642 55.413 56.100 -0.075 0.000 0.846 247 R CB 1.628 31.754 30.300 -0.290 0.000 1.147 247 R HN 0.589 nan 8.270 nan 0.000 0.447 248 V N 4.377 124.151 119.914 -0.233 0.000 2.427 248 V HA 0.310 4.430 4.120 -0.001 0.000 0.286 248 V C -0.389 175.431 176.094 -0.457 0.000 1.034 248 V CA -0.482 61.596 62.300 -0.370 0.000 0.893 248 V CB 1.603 33.112 31.823 -0.523 0.000 0.982 248 V HN 0.831 nan 8.190 nan 0.000 0.452 249 E N 5.346 125.284 120.200 -0.438 0.000 2.199 249 E HA 0.628 4.977 4.350 -0.001 0.000 0.265 249 E C -1.369 174.990 176.600 -0.402 0.000 0.882 249 E CA -0.576 55.568 56.400 -0.426 0.000 0.759 249 E CB 2.380 31.857 29.700 -0.371 0.000 1.148 249 E HN 0.494 nan 8.360 nan 0.000 0.412 250 L N 1.897 122.849 121.223 -0.451 0.000 2.342 250 L HA 0.557 4.897 4.340 -0.001 0.000 0.271 250 L C -0.228 176.511 176.870 -0.219 0.000 1.008 250 L CA -0.796 53.845 54.840 -0.331 0.000 0.818 250 L CB 1.862 43.698 42.059 -0.372 0.000 1.296 250 L HN 0.535 nan 8.230 nan 0.000 0.427 251 E N 1.290 121.467 120.200 -0.038 0.000 2.256 251 E HA 0.243 4.593 4.350 -0.001 0.000 0.268 251 E C -1.504 175.203 176.600 0.179 0.000 0.877 251 E CA -0.729 55.705 56.400 0.056 0.000 0.757 251 E CB 1.801 31.460 29.700 -0.068 0.000 1.183 251 E HN 0.660 nan 8.360 nan 0.000 0.418 252 D N 2.180 122.788 120.400 0.346 0.000 2.447 252 D HA 0.021 4.661 4.640 -0.001 0.000 0.265 252 D C 0.239 176.619 176.300 0.133 0.000 1.250 252 D CA -0.300 53.893 54.000 0.321 0.000 1.046 252 D CB 0.282 41.197 40.800 0.192 0.000 1.095 252 D HN 0.560 nan 8.370 nan 0.000 0.555 253 W N -1.125 120.319 121.300 0.241 0.000 3.256 253 W HA 0.227 4.887 4.660 -0.001 0.000 0.269 253 W C 0.875 177.462 176.519 0.114 0.000 1.310 253 W CA -0.327 57.103 57.345 0.142 0.000 1.673 253 W CB -0.150 29.371 29.460 0.101 0.000 1.115 253 W HN 0.260 nan 8.180 nan 0.000 0.686 254 N N -0.242 118.614 118.700 0.259 0.000 2.234 254 N HA 0.126 4.866 4.740 -0.001 0.000 0.227 254 N C 1.410 176.985 175.510 0.109 0.000 1.151 254 N CA 0.834 53.980 53.050 0.159 0.000 0.865 254 N CB 0.838 39.395 38.487 0.117 0.000 1.066 254 N HN 0.174 nan 8.380 nan 0.000 0.515 255 G N 1.570 110.428 108.800 0.095 0.000 2.184 255 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.264 255 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.264 255 G C 0.189 175.138 174.900 0.082 0.000 0.975 255 G CA -0.065 45.073 45.100 0.062 0.000 0.642 255 G HN 0.320 nan 8.290 nan 0.000 0.536 256 R N 0.911 121.496 120.500 0.143 0.000 2.490 256 R HA 0.539 4.879 4.340 -0.001 0.000 0.280 256 R C 0.624 177.084 176.300 0.266 0.000 1.077 256 R CA 0.646 56.875 56.100 0.215 0.000 1.065 256 R CB 0.748 31.222 30.300 0.290 0.000 1.003 256 R HN 0.410 nan 8.270 nan 0.000 0.470 257 T N -1.532 113.086 114.554 0.107 0.000 2.908 257 T HA 0.626 4.976 4.350 -0.001 0.000 0.290 257 T C -0.252 174.233 174.700 -0.359 0.000 1.034 257 T CA -0.841 61.188 62.100 -0.117 0.000 1.010 257 T CB 1.878 70.663 68.868 -0.139 0.000 1.068 257 T HN 0.617 nan 8.240 nan 0.000 0.481 258 S N 0.788 116.059 115.700 -0.716 0.000 2.651 258 S HA 0.871 5.340 4.470 -0.001 0.000 0.279 258 S C -0.958 173.264 174.600 -0.631 0.000 1.148 258 S CA -0.841 56.865 58.200 -0.823 0.000 0.837 258 S CB 1.776 63.994 63.200 -1.638 0.000 1.138 258 S HN 0.941 nan 8.310 nan 0.000 0.478 259 T N 0.577 114.836 114.554 -0.492 0.000 2.900 259 T HA 0.854 5.204 4.350 -0.001 0.000 0.303 259 T C -1.253 173.278 174.700 -0.281 0.000 1.142 259 T CA -0.501 61.367 62.100 -0.387 0.000 1.007 259 T CB 1.648 70.340 68.868 -0.294 0.000 1.156 259 T HN 1.375 nan 8.240 nan 0.000 0.490 260 A N 2.087 124.753 122.820 -0.257 0.000 2.437 260 A HA 0.696 5.015 4.320 -0.001 0.000 0.293 260 A C -1.672 175.810 177.584 -0.171 0.000 1.038 260 A CA -0.793 51.201 52.037 -0.070 0.000 0.708 260 A CB 1.042 20.132 19.000 0.151 0.000 1.251 260 A HN 0.662 nan 8.150 nan 0.000 0.409 261 D N 0.912 121.102 120.400 -0.349 0.000 2.256 261 D HA 0.587 5.227 4.640 -0.001 0.000 0.246 261 D C -1.342 174.621 176.300 -0.562 0.000 1.042 261 D CA 0.496 54.316 54.000 -0.300 0.000 0.841 261 D CB 1.212 41.886 40.800 -0.209 0.000 1.223 261 D HN 0.417 nan 8.370 nan 0.000 0.470 262 Y N 0.225 120.525 120.300 -0.000 0.000 2.361 262 Y HA 0.554 5.103 4.550 -0.001 0.000 0.337 262 Y C 0.252 176.162 175.900 0.017 0.000 0.965 262 Y CA -1.117 56.965 58.100 -0.031 0.000 1.091 262 Y CB 1.875 40.312 38.460 -0.039 0.000 1.182 262 Y HN 0.373 nan 8.280 nan 0.000 0.450 263 A N 3.106 125.888 122.820 -0.063 0.000 2.306 263 A HA 0.665 4.985 4.320 -0.001 0.000 0.314 263 A C 0.048 177.538 177.584 -0.158 0.000 1.164 263 A CA -0.651 51.242 52.037 -0.239 0.000 0.822 263 A CB 0.305 18.769 19.000 -0.893 0.000 1.130 263 A HN 0.929 nan 8.150 nan 0.000 0.496 264 M N 0.509 120.041 119.600 -0.112 0.000 2.427 264 M HA -0.166 4.314 4.480 -0.001 0.000 0.204 264 M C -0.291 176.118 176.300 0.183 0.000 0.413 264 M CA 0.439 55.734 55.300 -0.010 0.000 0.507 264 M CB -2.124 30.405 32.600 -0.119 0.000 1.823 264 M HN 0.712 nan 8.290 nan 0.000 0.859 265 F N 1.572 121.620 119.950 0.165 0.000 2.578 265 F HA 0.399 4.925 4.527 -0.001 0.000 0.381 265 F C 0.573 176.454 175.800 0.135 0.000 1.069 265 F CA 0.574 58.695 58.000 0.202 0.000 1.231 265 F CB 0.314 39.476 39.000 0.270 0.000 1.086 265 F HN 0.158 nan 8.300 nan 0.000 0.564 266 K N 4.820 124.878 120.400 -0.571 0.000 2.469 266 K HA 0.669 4.989 4.320 -0.001 0.000 0.254 266 K C -1.611 174.537 176.600 -0.753 0.000 0.939 266 K CA -1.118 54.839 56.287 -0.551 0.000 0.812 266 K CB 2.667 35.044 32.500 -0.205 0.000 1.301 266 K HN 0.361 nan 8.250 nan 0.000 0.433 267 V N 1.664 121.297 119.914 -0.467 0.000 2.495 267 V HA 0.466 4.586 4.120 -0.001 0.000 0.298 267 V C 0.408 176.591 176.094 0.150 0.000 1.031 267 V CA -0.634 61.577 62.300 -0.149 0.000 0.871 267 V CB 1.669 33.475 31.823 -0.029 0.000 0.988 267 V HN 0.956 nan 8.190 nan 0.000 0.432 268 G N 5.329 114.210 108.800 0.134 0.000 2.563 268 G HA2 0.579 4.538 3.960 -0.001 0.000 0.283 268 G HA3 0.579 4.538 3.960 -0.001 0.000 0.283 268 G C -2.620 172.143 174.900 -0.228 0.000 1.309 268 G CA -1.189 43.958 45.100 0.078 0.000 1.022 268 G HN 0.548 nan 8.290 nan 0.000 0.501 269 P HA 0.117 nan 4.420 nan 0.000 0.274 269 P C 0.463 177.325 177.300 -0.730 0.000 1.256 269 P CA -0.225 62.380 63.100 -0.825 0.000 0.795 269 P CB 1.398 32.822 31.700 -0.461 0.000 1.038 270 E N 0.865 120.566 120.200 -0.832 0.000 2.160 270 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 270 E C 1.884 178.267 176.600 -0.362 0.000 0.991 270 E CA 1.413 57.298 56.400 -0.859 0.000 0.810 270 E CB -0.487 28.993 29.700 -0.367 0.000 0.742 270 E HN 0.470 nan 8.360 nan 0.000 0.466 271 A N 0.844 123.512 122.820 -0.253 0.000 1.978 271 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 271 A C 1.722 179.227 177.584 -0.131 0.000 1.170 271 A CA 1.849 53.796 52.037 -0.150 0.000 0.636 271 A CB -0.209 18.724 19.000 -0.111 0.000 0.810 271 A HN 0.265 nan 8.150 nan 0.000 0.448 272 D N -1.005 119.303 120.400 -0.152 0.000 2.525 272 D HA 0.156 4.796 4.640 -0.001 0.000 0.229 272 D C -0.161 176.117 176.300 -0.037 0.000 1.202 272 D CA -0.106 53.844 54.000 -0.083 0.000 0.828 272 D CB -0.174 40.589 40.800 -0.061 0.000 1.008 272 D HN 0.084 nan 8.370 nan 0.000 0.493 273 K N 0.462 120.828 120.400 -0.057 0.000 3.071 273 K HA -0.265 4.054 4.320 -0.001 0.000 0.265 273 K C -0.516 176.286 176.600 0.338 0.000 1.060 273 K CA 0.431 56.824 56.287 0.177 0.000 0.767 273 K CB -2.664 29.945 32.500 0.182 0.000 1.241 273 K HN 0.493 nan 8.250 nan 0.000 0.486 274 Y N -1.670 118.754 120.300 0.207 0.000 3.168 274 Y HA -0.294 4.255 4.550 -0.001 0.000 0.207 274 Y C 0.981 177.092 175.900 0.353 0.000 1.280 274 Y CA 1.138 59.340 58.100 0.171 0.000 1.235 274 Y CB -1.797 36.686 38.460 0.039 0.000 1.370 274 Y HN 0.329 nan 8.280 nan 0.000 0.537 275 R N 1.064 121.752 120.500 0.313 0.000 2.522 275 R HA 0.283 4.623 4.340 -0.001 0.000 0.284 275 R C 0.022 176.355 176.300 0.055 0.000 1.032 275 R CA -0.509 55.732 56.100 0.234 0.000 1.049 275 R CB 0.331 30.684 30.300 0.088 0.000 0.956 275 R HN 0.345 nan 8.270 nan 0.000 0.422 276 L N 4.817 125.932 121.223 -0.180 0.000 2.290 276 L HA 0.306 4.646 4.340 -0.001 0.000 0.284 276 L C -0.611 176.028 176.870 -0.386 0.000 1.078 276 L CA 0.460 54.936 54.840 -0.607 0.000 0.815 276 L CB 1.416 42.639 42.059 -1.393 0.000 1.162 276 L HN 0.829 nan 8.230 nan 0.000 0.435 277 T N 1.831 116.175 114.554 -0.349 0.000 2.903 277 T HA 0.751 5.100 4.350 -0.001 0.000 0.299 277 T C -0.882 173.757 174.700 -0.102 0.000 1.093 277 T CA -0.607 61.339 62.100 -0.257 0.000 1.002 277 T CB 1.556 70.314 68.868 -0.184 0.000 1.127 277 T HN 0.606 nan 8.240 nan 0.000 0.488 278 Y N -1.135 119.154 120.300 -0.018 0.000 2.597 278 Y HA 0.833 5.382 4.550 -0.001 0.000 0.340 278 Y C 0.817 176.771 175.900 0.090 0.000 1.097 278 Y CA -1.228 56.920 58.100 0.081 0.000 1.037 278 Y CB 0.940 39.550 38.460 0.251 0.000 1.305 278 Y HN 0.734 nan 8.280 nan 0.000 0.463 279 A N 1.258 124.218 122.820 0.234 0.000 1.898 279 A HA 0.275 4.595 4.320 -0.001 0.000 0.214 279 A C -0.249 177.610 177.584 0.458 0.000 1.183 279 A CA 1.819 53.986 52.037 0.216 0.000 0.622 279 A CB -0.580 18.510 19.000 0.151 0.000 0.824 279 A HN 1.055 nan 8.150 nan 0.000 0.444 280 Y N -5.350 115.255 120.300 0.508 0.000 2.604 280 Y HA 0.561 5.111 4.550 -0.001 0.000 0.331 280 Y C -0.866 175.321 175.900 0.478 0.000 1.158 280 Y CA -2.443 55.959 58.100 0.503 0.000 1.056 280 Y CB 0.125 38.745 38.460 0.267 0.000 1.330 280 Y HN 0.085 nan 8.280 nan 0.000 0.457 281 F N 3.168 123.369 119.950 0.419 0.000 2.533 281 F HA 0.552 5.079 4.527 -0.001 0.000 0.378 281 F C 0.662 176.552 175.800 0.149 0.000 1.070 281 F CA -0.032 57.982 58.000 0.024 0.000 1.172 281 F CB 1.099 40.146 39.000 0.078 0.000 1.085 281 F HN 0.794 nan 8.300 nan 0.000 0.552 282 A N 4.753 127.254 122.820 -0.532 0.000 2.345 282 A HA 0.600 4.920 4.320 -0.001 0.000 0.225 282 A C 0.956 178.185 177.584 -0.592 0.000 1.243 282 A CA 0.476 52.351 52.037 -0.270 0.000 0.875 282 A CB -1.121 17.842 19.000 -0.062 0.000 0.929 282 A HN 1.674 nan 8.150 nan 0.000 0.502 283 G N -2.658 105.275 108.800 -1.445 0.000 2.423 283 G HA2 0.553 4.512 3.960 -0.001 0.000 0.684 283 G HA3 0.553 4.512 3.960 -0.001 0.000 0.684 283 G C 0.059 174.596 174.900 -0.605 0.000 1.309 283 G CA -0.212 44.307 45.100 -0.970 0.000 0.950 283 G HN 2.320 nan 8.290 nan 0.000 0.587 284 G N -0.696 108.013 108.800 -0.152 0.000 2.348 284 G HA2 0.529 4.489 3.960 -0.001 0.000 0.606 284 G HA3 0.529 4.489 3.960 -0.001 0.000 0.606 284 G C 0.131 175.081 174.900 0.083 0.000 1.466 284 G CA 0.615 45.690 45.100 -0.042 0.000 0.950 284 G HN 1.921 nan 8.290 nan 0.000 0.657 285 D N -0.284 120.099 120.400 -0.029 0.000 2.363 285 D HA 0.222 4.861 4.640 -0.001 0.000 0.220 285 D C 2.082 178.331 176.300 -0.085 0.000 0.994 285 D CA 1.347 55.337 54.000 -0.016 0.000 0.890 285 D CB -0.095 40.682 40.800 -0.038 0.000 0.906 285 D HN 0.932 nan 8.370 nan 0.000 0.530 286 A N 0.465 123.170 122.820 -0.192 0.000 2.066 286 A HA 0.420 4.739 4.320 -0.001 0.000 0.218 286 A C 1.496 179.278 177.584 0.330 0.000 1.157 286 A CA 0.990 52.917 52.037 -0.183 0.000 0.670 286 A CB -0.851 17.890 19.000 -0.432 0.000 0.804 286 A HN 0.664 nan 8.150 nan 0.000 0.453 287 G N -0.903 108.075 108.800 0.296 0.000 2.795 287 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.664 287 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.664 287 G C -0.643 174.270 174.900 0.021 0.000 1.381 287 G CA 0.004 45.212 45.100 0.180 0.000 0.853 287 G HN 0.451 nan 8.290 nan 0.000 0.545 288 D N 0.687 120.797 120.400 -0.483 0.000 2.557 288 D HA 0.610 5.249 4.640 -0.001 0.000 0.236 288 D C 1.384 177.529 176.300 -0.258 0.000 1.154 288 D CA 0.712 54.331 54.000 -0.634 0.000 0.985 288 D CB 0.335 40.466 40.800 -1.114 0.000 1.010 288 D HN 0.891 nan 8.370 nan 0.000 0.516 289 A N 2.802 125.306 122.820 -0.526 0.000 2.015 289 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 289 A C 1.542 179.059 177.584 -0.111 0.000 1.163 289 A CA 0.598 52.206 52.037 -0.713 0.000 0.646 289 A CB -0.564 17.310 19.000 -1.878 0.000 0.806 289 A HN 0.483 nan 8.150 nan 0.000 0.448 290 F N 0.230 120.129 119.950 -0.084 0.000 2.494 290 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 290 F C 1.628 177.619 175.800 0.318 0.000 1.106 290 F CA 0.980 59.112 58.000 0.220 0.000 1.452 290 F CB -0.760 38.286 39.000 0.077 0.000 1.085 290 F HN 0.305 nan 8.300 nan 0.000 0.569 291 D N -0.584 120.047 120.400 0.385 0.000 2.340 291 D HA 0.271 4.911 4.640 -0.001 0.000 0.220 291 D C 1.062 177.476 176.300 0.190 0.000 1.039 291 D CA 0.977 55.144 54.000 0.278 0.000 0.866 291 D CB 0.118 41.029 40.800 0.184 0.000 0.913 291 D HN 0.268 nan 8.370 nan 0.000 0.523 292 G N -0.368 108.556 108.800 0.207 0.000 2.746 292 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.685 292 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.685 292 G C -0.924 174.057 174.900 0.134 0.000 1.350 292 G CA -0.469 44.731 45.100 0.167 0.000 0.837 292 G HN 0.192 nan 8.290 nan 0.000 0.564 293 F N 0.562 120.432 119.950 -0.133 0.000 2.561 293 F HA 0.495 5.021 4.527 -0.001 0.000 0.313 293 F C -0.296 175.260 175.800 -0.405 0.000 1.126 293 F CA -1.088 56.677 58.000 -0.391 0.000 0.918 293 F CB 1.894 40.429 39.000 -0.775 0.000 1.199 293 F HN 0.410 nan 8.300 nan 0.000 0.444 294 D N 6.827 126.703 120.400 -0.874 0.000 2.489 294 D HA 0.007 4.646 4.640 -0.001 0.000 0.237 294 D C 1.019 177.012 176.300 -0.512 0.000 1.212 294 D CA 0.527 54.197 54.000 -0.550 0.000 1.058 294 D CB -0.087 40.423 40.800 -0.484 0.000 1.098 294 D HN 0.435 nan 8.370 nan 0.000 0.509 295 F N 0.656 120.612 119.950 0.009 0.000 2.451 295 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 295 F C 2.318 178.162 175.800 0.073 0.000 1.101 295 F CA 0.756 58.846 58.000 0.151 0.000 1.436 295 F CB 0.034 39.123 39.000 0.147 0.000 1.074 295 F HN 0.511 nan 8.300 nan 0.000 0.553 296 G N -0.695 108.197 108.800 0.153 0.000 2.194 296 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.236 296 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.236 296 G C 0.930 175.888 174.900 0.096 0.000 0.987 296 G CA 0.422 45.577 45.100 0.091 0.000 0.635 296 G HN 0.318 nan 8.290 nan 0.000 0.520 297 D N 0.388 120.861 120.400 0.121 0.000 2.327 297 D HA 0.168 4.807 4.640 -0.001 0.000 0.205 297 D C 0.525 176.872 176.300 0.078 0.000 0.989 297 D CA 0.983 55.037 54.000 0.091 0.000 0.873 297 D CB 0.623 41.475 40.800 0.086 0.000 0.955 297 D HN 0.548 nan 8.370 nan 0.000 0.515 298 D N -1.303 119.151 120.400 0.090 0.000 2.736 298 D HA 0.108 4.748 4.640 -0.001 0.000 0.223 298 D C -2.206 174.151 176.300 0.096 0.000 1.231 298 D CA -1.638 52.416 54.000 0.090 0.000 0.818 298 D CB 2.773 43.636 40.800 0.104 0.000 1.587 298 D HN -0.342 nan 8.370 nan 0.000 0.463 299 P HA -0.106 nan 4.420 nan 0.000 0.219 299 P C 1.170 178.529 177.300 0.097 0.000 1.146 299 P CA 1.080 64.220 63.100 0.066 0.000 0.808 299 P CB 0.166 31.896 31.700 0.049 0.000 0.779 300 S N -2.138 113.662 115.700 0.166 0.000 2.603 300 S HA -0.036 4.433 4.470 -0.001 0.000 0.220 300 S C 1.443 176.232 174.600 0.315 0.000 0.967 300 S CA 0.240 58.594 58.200 0.256 0.000 0.920 300 S CB -0.825 62.628 63.200 0.422 0.000 0.773 300 S HN 0.022 nan 8.310 nan 0.000 0.529 301 D N 2.655 123.201 120.400 0.243 0.000 2.133 301 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 301 D C 1.757 178.194 176.300 0.228 0.000 0.997 301 D CA 1.362 55.515 54.000 0.255 0.000 0.840 301 D CB -0.250 40.704 40.800 0.256 0.000 0.947 301 D HN 0.558 nan 8.370 nan 0.000 0.452 302 K N -0.306 120.175 120.400 0.136 0.000 2.026 302 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 302 K C 2.189 178.861 176.600 0.119 0.000 1.048 302 K CA 0.766 57.105 56.287 0.085 0.000 0.929 302 K CB -0.301 32.203 32.500 0.007 0.000 0.713 302 K HN 0.046 nan 8.250 nan 0.000 0.439 303 F N 0.899 120.818 119.950 -0.052 0.000 2.095 303 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 303 F C 1.489 177.195 175.800 -0.156 0.000 1.104 303 F CA 1.404 59.306 58.000 -0.163 0.000 1.232 303 F CB -0.488 38.316 39.000 -0.327 0.000 0.987 303 F HN -0.026 nan 8.300 nan 0.000 0.475 304 F N 0.520 120.296 119.950 -0.290 0.000 2.802 304 F HA 0.032 4.558 4.527 -0.001 0.000 0.300 304 F C 2.102 177.736 175.800 -0.278 0.000 1.168 304 F CA 1.201 58.948 58.000 -0.421 0.000 1.433 304 F CB -0.970 37.894 39.000 -0.226 0.000 1.115 304 F HN 0.142 nan 8.300 nan 0.000 0.582 305 T N -4.005 110.551 114.554 0.003 0.000 3.132 305 T HA 0.190 4.540 4.350 -0.001 0.000 0.274 305 T C 0.672 175.316 174.700 -0.092 0.000 1.011 305 T CA 0.006 62.112 62.100 0.010 0.000 0.899 305 T CB -0.600 68.431 68.868 0.273 0.000 1.089 305 T HN 0.062 nan 8.240 nan 0.000 0.543 306 S N 0.631 116.252 115.700 -0.131 0.000 2.603 306 S HA 0.375 4.845 4.470 -0.001 0.000 0.268 306 S C 0.269 174.706 174.600 -0.272 0.000 1.317 306 S CA -0.337 57.828 58.200 -0.059 0.000 1.012 306 S CB 0.810 64.031 63.200 0.034 0.000 0.926 306 S HN 0.468 nan 8.310 nan 0.000 0.539 307 H N -0.737 118.381 119.070 0.080 0.000 3.255 307 H HA 0.375 4.931 4.556 -0.001 0.000 0.256 307 H C 0.055 175.264 175.328 -0.199 0.000 1.049 307 H CA -0.278 55.728 56.048 -0.070 0.000 1.202 307 H CB 0.086 29.706 29.762 -0.237 0.000 1.497 307 H HN 0.528 nan 8.280 nan 0.000 0.503 308 N N 1.101 119.776 118.700 -0.042 0.000 2.447 308 N HA 0.080 4.820 4.740 -0.001 0.000 0.263 308 N C 1.117 176.516 175.510 -0.184 0.000 1.226 308 N CA 1.434 54.329 53.050 -0.259 0.000 0.906 308 N CB 0.487 38.679 38.487 -0.492 0.000 1.060 308 N HN 0.685 nan 8.380 nan 0.000 0.468 309 G N 2.606 111.286 108.800 -0.200 0.000 2.159 309 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.256 309 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.256 309 G C 0.095 174.972 174.900 -0.038 0.000 0.977 309 G CA 0.017 45.053 45.100 -0.107 0.000 0.652 309 G HN 0.495 nan 8.290 nan 0.000 0.531 310 M N 0.864 120.446 119.600 -0.030 0.000 2.216 310 M HA 0.355 4.835 4.480 -0.001 0.000 0.356 310 M C 0.920 177.357 176.300 0.229 0.000 1.205 310 M CA -0.230 55.121 55.300 0.085 0.000 1.122 310 M CB 0.882 33.555 32.600 0.121 0.000 1.571 310 M HN 0.318 nan 8.290 nan 0.000 0.464 311 Q N 0.715 120.654 119.800 0.231 0.000 2.382 311 Q HA 0.296 4.635 4.340 -0.001 0.000 0.229 311 Q C -0.888 175.356 176.000 0.405 0.000 1.006 311 Q CA -0.215 55.781 55.803 0.322 0.000 0.916 311 Q CB 0.882 29.738 28.738 0.197 0.000 1.235 311 Q HN 0.486 nan 8.270 nan 0.000 0.512 312 F N 0.382 120.496 119.950 0.272 0.000 2.399 312 F HA 0.188 4.715 4.527 -0.001 0.000 0.342 312 F C -0.184 175.741 175.800 0.207 0.000 1.106 312 F CA 0.346 58.344 58.000 -0.004 0.000 1.196 312 F CB 1.030 39.944 39.000 -0.142 0.000 1.163 312 F HN 0.274 nan 8.300 nan 0.000 0.547 313 S N 2.154 117.696 115.700 -0.263 0.000 2.536 313 S HA 0.659 5.128 4.470 -0.001 0.000 0.287 313 S C -0.562 173.977 174.600 -0.102 0.000 1.101 313 S CA -0.672 57.521 58.200 -0.011 0.000 0.950 313 S CB 1.827 65.001 63.200 -0.044 0.000 1.056 313 S HN 0.789 nan 8.310 nan 0.000 0.481 314 T N -0.865 113.777 114.554 0.147 0.000 2.888 314 T HA 0.482 4.832 4.350 -0.001 0.000 0.288 314 T C 1.289 176.049 174.700 0.099 0.000 1.063 314 T CA -1.001 61.163 62.100 0.108 0.000 1.010 314 T CB 0.718 69.709 68.868 0.206 0.000 1.214 314 T HN 0.830 nan 8.240 nan 0.000 0.533 315 W N 1.664 123.031 121.300 0.112 0.000 2.342 315 W HA -0.104 4.556 4.660 -0.001 0.000 0.297 315 W C 0.365 176.927 176.519 0.071 0.000 1.213 315 W CA 1.847 59.242 57.345 0.084 0.000 1.251 315 W CB -0.831 28.676 29.460 0.079 0.000 1.136 315 W HN 0.745 nan 8.180 nan 0.000 0.526 316 D N -0.302 119.634 120.400 -0.774 0.000 2.340 316 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 316 D C -0.467 175.610 176.300 -0.372 0.000 1.081 316 D CA -0.085 53.445 54.000 -0.784 0.000 0.842 316 D CB -0.949 39.022 40.800 -1.383 0.000 0.934 316 D HN 0.304 nan 8.370 nan 0.000 0.511 317 N N 0.466 119.023 118.700 -0.239 0.000 2.751 317 N HA 0.026 4.765 4.740 -0.001 0.000 0.238 317 N C -1.870 173.548 175.510 -0.153 0.000 1.351 317 N CA -0.368 52.504 53.050 -0.296 0.000 0.751 317 N CB 0.762 38.893 38.487 -0.593 0.000 1.342 317 N HN -0.131 nan 8.380 nan 0.000 0.540 318 D N 1.528 121.864 120.400 -0.106 0.000 2.339 318 D HA 0.193 4.832 4.640 -0.001 0.000 0.241 318 D C -0.497 175.775 176.300 -0.048 0.000 1.183 318 D CA 0.048 54.027 54.000 -0.035 0.000 0.859 318 D CB 0.510 41.303 40.800 -0.012 0.000 1.067 318 D HN 0.529 nan 8.370 nan 0.000 0.484 319 N N 2.622 121.317 118.700 -0.010 0.000 2.365 319 N HA 0.127 4.867 4.740 -0.001 0.000 0.257 319 N C -0.878 174.659 175.510 0.046 0.000 1.287 319 N CA -0.602 52.452 53.050 0.006 0.000 0.882 319 N CB 0.630 39.131 38.487 0.022 0.000 1.250 319 N HN 0.434 nan 8.380 nan 0.000 0.507 320 D N -0.617 119.816 120.400 0.055 0.000 2.511 320 D HA 0.218 4.857 4.640 -0.001 0.000 0.276 320 D C 0.458 176.809 176.300 0.086 0.000 1.220 320 D CA -0.474 53.574 54.000 0.080 0.000 1.077 320 D CB 0.792 41.656 40.800 0.105 0.000 1.126 320 D HN -0.302 nan 8.370 nan 0.000 0.583 321 K N -0.760 119.702 120.400 0.103 0.000 2.570 321 K HA 0.222 4.542 4.320 -0.001 0.000 0.210 321 K C -0.887 175.793 176.600 0.132 0.000 1.048 321 K CA -0.456 55.905 56.287 0.123 0.000 1.167 321 K CB -0.516 32.083 32.500 0.165 0.000 0.892 321 K HN 0.359 nan 8.250 nan 0.000 0.480 322 F N 1.037 120.940 119.950 -0.079 0.000 2.495 322 F HA 0.262 4.789 4.527 -0.000 0.000 0.327 322 F C 0.962 176.710 175.800 -0.086 0.000 1.103 322 F CA -1.439 56.481 58.000 -0.133 0.000 0.949 322 F CB 1.809 40.721 39.000 -0.146 0.000 1.142 322 F HN -0.137 nan 8.300 nan 0.000 0.457 323 E N 2.653 122.615 120.200 -0.396 0.000 2.118 323 E HA 0.054 4.404 4.350 -0.001 0.000 0.195 323 E C 1.362 177.550 176.600 -0.688 0.000 0.992 323 E CA 1.328 57.451 56.400 -0.462 0.000 0.804 323 E CB -0.467 29.026 29.700 -0.345 0.000 0.741 323 E HN 0.729 nan 8.360 nan 0.000 0.458 324 G N -0.201 107.699 108.800 -1.501 0.000 2.574 324 G HA2 0.213 4.172 3.960 -0.001 0.000 0.248 324 G HA3 0.213 4.172 3.960 -0.001 0.000 0.248 324 G C -0.707 173.928 174.900 -0.441 0.000 1.422 324 G CA -0.602 43.924 45.100 -0.955 0.000 1.051 324 G HN 0.204 nan 8.290 nan 0.000 0.560 325 N N -1.334 117.328 118.700 -0.064 0.000 2.696 325 N HA 0.231 4.971 4.740 -0.001 0.000 0.246 325 N C 0.962 176.608 175.510 0.227 0.000 1.057 325 N CA -0.720 52.393 53.050 0.105 0.000 0.867 325 N CB 0.719 39.261 38.487 0.092 0.000 1.141 325 N HN 0.308 nan 8.380 nan 0.000 0.517 326 c N 1.745 120.514 118.600 0.282 0.000 2.393 326 c HA -0.171 4.398 4.570 -0.001 0.000 0.276 326 c C 2.758 176.940 174.090 0.153 0.000 1.215 326 c CA 1.418 57.855 56.329 0.182 0.000 1.743 326 c CB -1.159 41.422 42.510 0.117 0.000 2.044 326 c HN 0.894 nan 8.230 nan 0.000 0.464 327 A N -0.122 122.788 122.820 0.149 0.000 1.933 327 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 327 A C 2.258 179.969 177.584 0.211 0.000 1.175 327 A CA 1.908 54.036 52.037 0.152 0.000 0.628 327 A CB -0.579 18.480 19.000 0.098 0.000 0.814 327 A HN 0.641 nan 8.150 nan 0.000 0.444 328 E N -0.017 120.323 120.200 0.234 0.000 2.072 328 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 328 E C 2.124 178.827 176.600 0.172 0.000 0.985 328 E CA 1.409 57.950 56.400 0.234 0.000 0.801 328 E CB -0.249 29.590 29.700 0.232 0.000 0.750 328 E HN 0.770 nan 8.360 nan 0.000 0.452 329 Q N -0.084 119.827 119.800 0.184 0.000 2.119 329 Q HA -0.127 4.212 4.340 -0.001 0.000 0.201 329 Q C 1.222 177.345 176.000 0.205 0.000 0.972 329 Q CA 1.391 57.316 55.803 0.204 0.000 0.847 329 Q CB 0.117 29.006 28.738 0.252 0.000 0.903 329 Q HN 0.181 nan 8.270 nan 0.000 0.433 330 D N -1.222 119.290 120.400 0.186 0.000 2.350 330 D HA 0.097 4.736 4.640 -0.001 0.000 0.213 330 D C 0.506 176.938 176.300 0.219 0.000 1.031 330 D CA 0.717 54.836 54.000 0.199 0.000 0.861 330 D CB 0.568 41.442 40.800 0.123 0.000 0.926 330 D HN 0.337 nan 8.370 nan 0.000 0.520 331 G N 1.018 109.933 108.800 0.192 0.000 2.256 331 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.272 331 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.272 331 G C 0.278 175.298 174.900 0.201 0.000 1.076 331 G CA 0.657 45.859 45.100 0.171 0.000 0.882 331 G HN 0.509 nan 8.290 nan 0.000 0.497 332 S N -1.872 113.962 115.700 0.224 0.000 2.705 332 S HA 0.903 5.372 4.470 -0.001 0.000 0.280 332 S C -0.053 174.593 174.600 0.077 0.000 1.174 332 S CA -0.148 58.178 58.200 0.209 0.000 0.823 332 S CB 1.901 65.196 63.200 0.158 0.000 1.162 332 S HN 1.747 nan 8.310 nan 0.000 0.487 333 G N 0.020 108.678 108.800 -0.237 0.000 2.470 333 G HA2 0.609 4.569 3.960 -0.001 0.000 0.320 333 G HA3 0.609 4.569 3.960 -0.001 0.000 0.320 333 G C -1.441 172.911 174.900 -0.914 0.000 1.245 333 G CA -0.668 43.863 45.100 -0.948 0.000 0.935 333 G HN 0.629 nan 8.290 nan 0.000 0.476 334 W N 2.832 123.225 121.300 -1.511 0.000 3.059 334 W HA 0.290 4.950 4.660 -0.001 0.000 0.329 334 W C -1.238 174.661 176.519 -1.034 0.000 1.246 334 W CA -1.286 55.381 57.345 -1.131 0.000 1.190 334 W CB 1.263 30.575 29.460 -0.246 0.000 1.423 334 W HN 0.457 nan 8.180 nan 0.000 0.571 335 W N 5.194 125.999 121.300 -0.824 0.000 1.828 335 W HA 0.152 4.811 4.660 -0.001 0.000 0.470 335 W C 0.082 176.627 176.519 0.043 0.000 0.786 335 W CA -0.082 57.052 57.345 -0.351 0.000 1.816 335 W CB -0.352 28.896 29.460 -0.353 0.000 1.798 335 W HN -0.121 nan 8.180 nan 0.000 0.252 336 M N 1.008 120.726 119.600 0.196 0.000 2.242 336 M HA 0.041 4.521 4.480 -0.001 0.000 0.344 336 M C 0.791 177.168 176.300 0.128 0.000 1.140 336 M CA 0.541 55.988 55.300 0.245 0.000 1.160 336 M CB 0.918 33.613 32.600 0.158 0.000 1.491 336 M HN 0.343 nan 8.290 nan 0.000 0.459 337 N N 1.429 120.162 118.700 0.056 0.000 2.690 337 N HA 0.225 4.964 4.740 -0.001 0.000 0.187 337 N C -0.388 175.109 175.510 -0.022 0.000 1.295 337 N CA -0.275 52.762 53.050 -0.021 0.000 1.100 337 N CB 1.022 39.416 38.487 -0.154 0.000 1.336 337 N HN 0.585 nan 8.380 nan 0.000 0.458 338 K N 0.385 120.723 120.400 -0.103 0.000 3.333 338 K HA 0.340 4.659 4.320 -0.001 0.000 0.173 338 K C -1.180 175.179 176.600 -0.401 0.000 1.138 338 K CA -0.331 55.772 56.287 -0.305 0.000 0.771 338 K CB 0.119 32.388 32.500 -0.386 0.000 0.982 338 K HN 0.436 nan 8.250 nan 0.000 0.572 339 c N -0.048 118.303 118.600 -0.415 0.000 2.426 339 c HA 0.314 4.883 4.570 -0.001 0.000 0.436 339 c C 0.116 174.193 174.090 -0.021 0.000 1.380 339 c CA 0.081 56.251 56.329 -0.265 0.000 2.446 339 c CB -0.154 42.147 42.510 -0.348 0.000 2.794 339 c HN 0.888 nan 8.230 nan 0.000 0.559 340 H N -2.694 116.360 119.070 -0.028 0.000 3.037 340 H HA 0.652 5.208 4.556 -0.001 0.000 0.336 340 H C -0.327 175.189 175.328 0.313 0.000 1.323 340 H CA 0.012 56.208 56.048 0.247 0.000 1.159 340 H CB 0.824 30.810 29.762 0.374 0.000 1.882 340 H HN -0.078 nan 8.280 nan 0.000 0.535 341 A N 1.371 124.636 122.820 0.741 0.000 2.211 341 A HA 0.593 4.913 4.320 -0.001 0.000 0.208 341 A C 0.893 178.661 177.584 0.306 0.000 1.250 341 A CA 0.474 52.816 52.037 0.507 0.000 0.935 341 A CB 0.070 19.287 19.000 0.363 0.000 0.982 341 A HN 1.039 nan 8.150 nan 0.000 0.490 342 G N -0.933 108.095 108.800 0.380 0.000 2.590 342 G HA2 0.532 4.491 3.960 -0.001 0.000 0.310 342 G HA3 0.532 4.491 3.960 -0.001 0.000 0.310 342 G C -1.131 173.869 174.900 0.166 0.000 1.347 342 G CA -0.148 45.062 45.100 0.184 0.000 0.963 342 G HN 0.307 nan 8.290 nan 0.000 0.494 343 H N 3.806 122.695 119.070 -0.302 0.000 2.733 343 H HA 0.124 4.680 4.556 -0.001 0.000 0.230 343 H C -0.019 174.783 175.328 -0.877 0.000 1.402 343 H CA -0.387 54.988 56.048 -1.122 0.000 1.464 343 H CB 0.663 29.804 29.762 -1.036 0.000 1.877 343 H HN 0.379 nan 8.280 nan 0.000 0.593 344 L N 1.074 121.593 121.223 -1.172 0.000 2.558 344 L HA 0.063 4.402 4.340 -0.001 0.000 0.225 344 L C 1.002 177.589 176.870 -0.471 0.000 1.128 344 L CA 0.246 54.795 54.840 -0.487 0.000 0.868 344 L CB -0.082 41.965 42.059 -0.020 0.000 1.006 344 L HN 0.307 nan 8.230 nan 0.000 0.454 345 N N 0.553 118.850 118.700 -0.671 0.000 2.268 345 N HA 0.098 4.838 4.740 -0.001 0.000 0.204 345 N C 0.878 176.119 175.510 -0.447 0.000 1.124 345 N CA 0.114 52.995 53.050 -0.283 0.000 0.838 345 N CB 0.419 39.048 38.487 0.237 0.000 0.994 345 N HN 0.191 nan 8.380 nan 0.000 0.489 346 G N -0.305 107.998 108.800 -0.828 0.000 2.570 346 G HA2 0.242 4.201 3.960 -0.001 0.000 0.276 346 G HA3 0.242 4.201 3.960 -0.001 0.000 0.276 346 G C -0.099 174.663 174.900 -0.230 0.000 1.346 346 G CA -0.361 44.380 45.100 -0.598 0.000 1.034 346 G HN 0.005 nan 8.290 nan 0.000 0.512 347 V N 0.040 119.870 119.914 -0.140 0.000 2.555 347 V HA 0.049 4.169 4.120 -0.001 0.000 0.286 347 V C -0.260 175.635 176.094 -0.332 0.000 1.044 347 V CA -0.264 61.886 62.300 -0.251 0.000 1.026 347 V CB 0.887 32.459 31.823 -0.419 0.000 0.981 347 V HN 0.495 nan 8.190 nan 0.000 0.480 348 Y N 6.202 126.309 120.300 -0.321 0.000 2.640 348 Y HA 0.247 4.796 4.550 -0.001 0.000 0.355 348 Y C -0.180 175.566 175.900 -0.256 0.000 1.088 348 Y CA -0.131 57.853 58.100 -0.192 0.000 1.443 348 Y CB -0.295 38.114 38.460 -0.085 0.000 1.224 348 Y HN 0.558 nan 8.280 nan 0.000 0.516 349 Y N 3.379 123.496 120.300 -0.306 0.000 2.316 349 Y HA 0.210 4.759 4.550 -0.001 0.000 0.331 349 Y C 0.454 176.140 175.900 -0.357 0.000 1.083 349 Y CA -0.541 57.386 58.100 -0.288 0.000 1.206 349 Y CB 0.790 39.008 38.460 -0.403 0.000 1.195 349 Y HN 0.460 nan 8.280 nan 0.000 0.497 350 Q N 1.231 120.953 119.800 -0.131 0.000 2.314 350 Q HA 0.431 4.771 4.340 -0.001 0.000 0.258 350 Q C 0.931 176.399 176.000 -0.886 0.000 0.954 350 Q CA 1.116 56.665 55.803 -0.424 0.000 0.890 350 Q CB 0.817 29.482 28.738 -0.121 0.000 1.210 350 Q HN 0.932 nan 8.270 nan 0.000 0.410 351 G N 1.967 109.589 108.800 -1.962 0.000 2.225 351 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 351 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 351 G C 0.791 174.836 174.900 -1.426 0.000 0.988 351 G CA 0.407 44.643 45.100 -1.441 0.000 0.625 351 G HN 1.682 nan 8.290 nan 0.000 0.527 352 G N -1.350 106.545 108.800 -1.508 0.000 4.365 352 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.214 352 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.214 352 G C 0.627 175.105 174.900 -0.703 0.000 1.450 352 G CA 0.803 45.207 45.100 -1.160 0.000 0.937 352 G HN 1.774 nan 8.290 nan 0.000 0.625 353 T N 2.553 116.857 114.554 -0.418 0.000 2.902 353 T HA 0.517 4.867 4.350 -0.001 0.000 0.301 353 T C -0.193 174.478 174.700 -0.049 0.000 1.012 353 T CA 1.264 63.301 62.100 -0.104 0.000 1.151 353 T CB 0.478 69.325 68.868 -0.035 0.000 0.946 353 T HN 1.218 nan 8.240 nan 0.000 0.542 354 Y N -0.201 119.979 120.300 -0.199 0.000 2.597 354 Y HA 0.725 5.275 4.550 -0.001 0.000 0.340 354 Y C -0.366 175.423 175.900 -0.186 0.000 1.097 354 Y CA -1.625 56.296 58.100 -0.297 0.000 1.037 354 Y CB 0.843 38.843 38.460 -0.767 0.000 1.305 354 Y HN 0.635 nan 8.280 nan 0.000 0.463 355 S N 0.788 116.319 115.700 -0.281 0.000 2.739 355 S HA 0.406 4.875 4.470 -0.001 0.000 0.306 355 S C 0.623 174.927 174.600 -0.493 0.000 1.115 355 S CA -0.654 57.213 58.200 -0.556 0.000 0.985 355 S CB 2.106 65.056 63.200 -0.418 0.000 1.133 355 S HN 0.930 nan 8.310 nan 0.000 0.541 356 K N 0.187 120.085 120.400 -0.838 0.000 2.074 356 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 356 K C 2.107 178.633 176.600 -0.123 0.000 1.048 356 K CA 1.480 57.511 56.287 -0.427 0.000 0.926 356 K CB -0.838 31.384 32.500 -0.464 0.000 0.713 356 K HN 0.749 nan 8.250 nan 0.000 0.444 357 A N 0.193 122.919 122.820 -0.157 0.000 2.067 357 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 357 A C 1.967 179.553 177.584 0.004 0.000 1.158 357 A CA 1.729 53.723 52.037 -0.072 0.000 0.661 357 A CB -0.265 18.679 19.000 -0.093 0.000 0.801 357 A HN 0.316 nan 8.150 nan 0.000 0.452 358 S N -0.172 115.553 115.700 0.041 0.000 2.453 358 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 358 S C 1.241 175.991 174.600 0.250 0.000 1.005 358 S CA 0.897 59.185 58.200 0.148 0.000 0.949 358 S CB -0.505 62.796 63.200 0.168 0.000 0.774 358 S HN 0.834 nan 8.310 nan 0.000 0.510 359 T N 0.694 115.400 114.554 0.252 0.000 2.910 359 T HA 0.297 4.646 4.350 -0.001 0.000 0.293 359 T C -2.041 172.761 174.700 0.171 0.000 1.015 359 T CA -1.622 60.655 62.100 0.295 0.000 1.094 359 T CB 0.959 70.040 68.868 0.355 0.000 0.968 359 T HN -0.108 nan 8.240 nan 0.000 0.521 360 P HA 0.061 nan 4.420 nan 0.000 0.221 360 P C 0.778 178.119 177.300 0.068 0.000 1.150 360 P CA 0.709 63.865 63.100 0.094 0.000 0.800 360 P CB 0.174 31.927 31.700 0.088 0.000 0.787 361 N N -2.726 116.024 118.700 0.083 0.000 2.143 361 N HA 0.158 4.898 4.740 -0.001 0.000 0.222 361 N C 1.110 176.524 175.510 -0.160 0.000 1.264 361 N CA 0.838 53.905 53.050 0.028 0.000 0.897 361 N CB 0.971 39.546 38.487 0.146 0.000 1.092 361 N HN 0.118 nan 8.380 nan 0.000 0.516 362 G N 0.426 109.165 108.800 -0.102 0.000 2.175 362 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 362 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 362 G C -0.344 174.442 174.900 -0.190 0.000 0.982 362 G CA 0.010 44.989 45.100 -0.201 0.000 0.641 362 G HN 0.366 nan 8.290 nan 0.000 0.527 363 Y N 1.969 122.360 120.300 0.152 0.000 2.420 363 Y HA 0.461 5.010 4.550 -0.001 0.000 0.334 363 Y C 0.629 176.596 175.900 0.113 0.000 1.094 363 Y CA -0.805 57.345 58.100 0.082 0.000 1.126 363 Y CB 0.938 39.374 38.460 -0.039 0.000 1.217 363 Y HN 0.240 nan 8.280 nan 0.000 0.462 364 D N 1.147 121.559 120.400 0.019 0.000 2.487 364 D HA -0.079 4.561 4.640 -0.001 0.000 0.243 364 D C -0.243 176.158 176.300 0.168 0.000 1.154 364 D CA 0.119 54.040 54.000 -0.131 0.000 0.876 364 D CB 0.438 40.762 40.800 -0.793 0.000 1.161 364 D HN 0.957 nan 8.370 nan 0.000 0.478 365 N N 0.912 119.836 118.700 0.373 0.000 2.307 365 N HA 0.190 4.929 4.740 -0.001 0.000 0.248 365 N C 0.520 176.257 175.510 0.379 0.000 1.322 365 N CA -0.889 52.375 53.050 0.356 0.000 0.861 365 N CB 0.766 39.446 38.487 0.323 0.000 1.303 365 N HN 0.373 nan 8.380 nan 0.000 0.498 366 G N 0.669 109.663 108.800 0.324 0.000 2.563 366 G HA2 0.400 4.359 3.960 -0.001 0.000 0.283 366 G HA3 0.400 4.359 3.960 -0.001 0.000 0.283 366 G C -0.084 174.892 174.900 0.127 0.000 1.309 366 G CA -0.843 44.335 45.100 0.130 0.000 1.022 366 G HN 0.258 nan 8.290 nan 0.000 0.501 367 I N 1.361 121.939 120.570 0.014 0.000 2.278 367 I HA 0.172 4.342 4.170 -0.001 0.000 0.300 367 I C 0.420 176.607 176.117 0.117 0.000 1.174 367 I CA 0.216 61.489 61.300 -0.046 0.000 1.347 367 I CB -0.620 37.326 38.000 -0.090 0.000 1.473 367 I HN 0.293 nan 8.210 nan 0.000 0.595 368 I N 2.531 123.205 120.570 0.173 0.000 2.707 368 I HA 0.567 4.737 4.170 -0.001 0.000 0.309 368 I C -1.080 175.274 176.117 0.395 0.000 1.001 368 I CA -0.558 60.912 61.300 0.284 0.000 1.129 368 I CB 2.515 40.671 38.000 0.260 0.000 1.308 368 I HN 0.541 nan 8.210 nan 0.000 0.466 369 W N 5.245 126.634 121.300 0.149 0.000 2.642 369 W HA 0.475 5.135 4.660 -0.001 0.000 0.304 369 W C -0.149 176.415 176.519 0.075 0.000 1.023 369 W CA -0.563 56.862 57.345 0.133 0.000 1.290 369 W CB 2.216 31.767 29.460 0.152 0.000 1.190 369 W HN 0.875 nan 8.180 nan 0.000 0.374 370 A N 2.051 124.769 122.820 -0.170 0.000 2.121 370 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 370 A C 1.857 179.080 177.584 -0.601 0.000 1.154 370 A CA 2.374 54.132 52.037 -0.464 0.000 0.679 370 A CB -0.458 18.104 19.000 -0.729 0.000 0.795 370 A HN 0.543 nan 8.150 nan 0.000 0.458 371 T N -5.795 108.592 114.554 -0.279 0.000 3.067 371 T HA -0.085 4.265 4.350 -0.001 0.000 0.261 371 T C 1.417 176.259 174.700 0.237 0.000 1.110 371 T CA 0.952 63.053 62.100 0.002 0.000 1.113 371 T CB -0.189 68.694 68.868 0.025 0.000 0.917 371 T HN 0.591 nan 8.240 nan 0.000 0.499 372 W N 1.911 123.283 121.300 0.120 0.000 2.728 372 W HA 0.443 5.102 4.660 -0.001 0.000 0.270 372 W C 0.103 176.635 176.519 0.022 0.000 1.150 372 W CA 0.102 57.523 57.345 0.128 0.000 1.518 372 W CB 0.553 30.142 29.460 0.216 0.000 1.069 372 W HN -0.142 nan 8.180 nan 0.000 0.590 373 K N -0.023 120.403 120.400 0.044 0.000 2.443 373 K HA 0.233 4.552 4.320 -0.001 0.000 0.251 373 K C -0.393 176.160 176.600 -0.078 0.000 0.972 373 K CA -0.738 55.449 56.287 -0.166 0.000 0.833 373 K CB 1.077 33.440 32.500 -0.229 0.000 1.317 373 K HN -0.296 nan 8.250 nan 0.000 0.441 374 T N 0.590 115.103 114.554 -0.069 0.000 2.908 374 T HA -0.044 4.306 4.350 -0.001 0.000 0.325 374 T C 1.436 176.129 174.700 -0.013 0.000 1.092 374 T CA 0.313 62.398 62.100 -0.025 0.000 1.125 374 T CB 0.364 69.273 68.868 0.069 0.000 1.016 374 T HN 0.629 nan 8.240 nan 0.000 0.550 375 R N 1.963 122.376 120.500 -0.144 0.000 2.293 375 R HA -0.034 4.306 4.340 -0.001 0.000 0.219 375 R C 0.934 176.905 176.300 -0.547 0.000 1.091 375 R CA 1.203 57.122 56.100 -0.301 0.000 1.004 375 R CB -0.270 29.758 30.300 -0.454 0.000 0.865 375 R HN 0.726 nan 8.270 nan 0.000 0.469 376 W N -0.073 121.137 121.300 -0.150 0.000 3.305 376 W HA 0.264 4.923 4.660 -0.001 0.000 0.392 376 W C -0.485 175.886 176.519 -0.247 0.000 1.121 376 W CA -0.937 56.078 57.345 -0.550 0.000 1.909 376 W CB 0.166 29.346 29.460 -0.468 0.000 1.065 376 W HN -0.018 nan 8.180 nan 0.000 0.714 377 Y N 0.905 121.264 120.300 0.097 0.000 2.338 377 Y HA 0.474 5.024 4.550 -0.001 0.000 0.333 377 Y C -0.240 175.843 175.900 0.306 0.000 0.968 377 Y CA -1.077 57.139 58.100 0.195 0.000 1.123 377 Y CB 1.477 39.983 38.460 0.077 0.000 1.165 377 Y HN -0.298 nan 8.280 nan 0.000 0.452 378 S N 6.939 122.659 115.700 0.033 0.000 2.437 378 S HA 0.522 4.992 4.470 -0.001 0.000 0.305 378 S C -0.345 174.300 174.600 0.075 0.000 1.109 378 S CA -0.910 57.343 58.200 0.088 0.000 1.099 378 S CB 0.210 63.417 63.200 0.013 0.000 1.004 378 S HN 0.639 nan 8.310 nan 0.000 0.475 379 M N 4.036 123.738 119.600 0.171 0.000 2.250 379 M HA 0.163 4.643 4.480 -0.001 0.000 0.325 379 M C 1.436 177.709 176.300 -0.045 0.000 1.084 379 M CA 0.386 55.791 55.300 0.175 0.000 1.161 379 M CB 0.022 32.704 32.600 0.138 0.000 1.481 379 M HN 0.771 nan 8.290 nan 0.000 0.449 380 K N 1.194 121.384 120.400 -0.351 0.000 2.137 380 K HA 0.037 4.357 4.320 -0.001 0.000 0.202 380 K C -0.169 176.263 176.600 -0.281 0.000 1.052 380 K CA 1.138 56.907 56.287 -0.863 0.000 0.961 380 K CB 0.578 32.175 32.500 -1.506 0.000 0.741 380 K HN 0.529 nan 8.250 nan 0.000 0.452 381 K N 0.520 120.813 120.400 -0.179 0.000 2.523 381 K HA 0.179 4.498 4.320 -0.001 0.000 0.257 381 K C -1.296 175.234 176.600 -0.116 0.000 0.932 381 K CA -0.697 55.522 56.287 -0.114 0.000 0.812 381 K CB 2.242 34.654 32.500 -0.147 0.000 1.326 381 K HN 0.086 nan 8.250 nan 0.000 0.433 382 T N -1.654 112.821 114.554 -0.131 0.000 2.906 382 T HA 0.647 4.997 4.350 -0.001 0.000 0.295 382 T C -0.691 173.884 174.700 -0.209 0.000 1.061 382 T CA -0.671 61.325 62.100 -0.174 0.000 1.000 382 T CB 1.899 70.679 68.868 -0.147 0.000 1.103 382 T HN 0.356 nan 8.240 nan 0.000 0.486 383 T N 2.658 117.060 114.554 -0.254 0.000 2.991 383 T HA 0.547 4.897 4.350 -0.001 0.000 0.303 383 T C -0.639 173.858 174.700 -0.337 0.000 1.015 383 T CA -0.713 61.214 62.100 -0.289 0.000 1.007 383 T CB 1.218 69.916 68.868 -0.282 0.000 1.034 383 T HN 0.714 nan 8.240 nan 0.000 0.446 384 M N 4.008 123.351 119.600 -0.428 0.000 2.181 384 M HA 0.528 5.007 4.480 -0.001 0.000 0.323 384 M C -0.383 175.467 176.300 -0.750 0.000 1.004 384 M CA -0.776 54.138 55.300 -0.642 0.000 0.941 384 M CB 1.741 33.798 32.600 -0.905 0.000 1.579 384 M HN 0.562 nan 8.290 nan 0.000 0.427 385 K N 3.809 123.949 120.400 -0.434 0.000 2.527 385 K HA 0.865 5.185 4.320 -0.001 0.000 0.260 385 K C -1.436 175.310 176.600 0.244 0.000 0.937 385 K CA -0.917 55.329 56.287 -0.070 0.000 0.826 385 K CB 2.389 34.869 32.500 -0.034 0.000 1.359 385 K HN 0.813 nan 8.250 nan 0.000 0.434 386 I N -0.548 120.292 120.570 0.449 0.000 2.689 386 I HA 0.714 4.883 4.170 -0.001 0.000 0.299 386 I C -0.972 175.374 176.117 0.382 0.000 1.059 386 I CA -1.232 60.366 61.300 0.497 0.000 1.055 386 I CB 1.934 40.266 38.000 0.554 0.000 1.243 386 I HN 0.787 nan 8.210 nan 0.000 0.425 387 I N 4.093 124.646 120.570 -0.029 0.000 2.841 387 I HA 0.482 4.651 4.170 -0.001 0.000 0.298 387 I C -2.684 172.840 176.117 -0.988 0.000 1.304 387 I CA -2.240 58.690 61.300 -0.617 0.000 1.019 387 I CB 3.403 40.648 38.000 -1.257 0.000 1.282 387 I HN 0.409 nan 8.210 nan 0.000 0.432 388 P HA -0.024 nan 4.420 nan 0.000 0.264 388 P C 0.177 177.229 177.300 -0.413 0.000 1.183 388 P CA 0.297 62.915 63.100 -0.803 0.000 0.763 388 P CB 0.239 31.664 31.700 -0.458 0.000 0.807 389 F N 5.187 124.942 119.950 -0.325 0.000 2.154 389 F HA -0.284 4.243 4.527 -0.001 0.000 0.301 389 F C 1.662 177.371 175.800 -0.152 0.000 1.087 389 F CA 2.119 60.014 58.000 -0.176 0.000 1.274 389 F CB -0.599 38.362 39.000 -0.065 0.000 1.009 389 F HN 0.314 nan 8.300 nan 0.000 0.485 390 N N 0.263 118.815 118.700 -0.247 0.000 2.585 390 N HA -0.175 4.565 4.740 -0.001 0.000 0.188 390 N C 1.241 176.551 175.510 -0.333 0.000 1.102 390 N CA 0.898 53.766 53.050 -0.304 0.000 0.920 390 N CB -0.711 37.703 38.487 -0.122 0.000 0.963 390 N HN 0.257 nan 8.380 nan 0.000 0.447 391 R N -0.520 119.760 120.500 -0.367 0.000 2.240 391 R HA 0.202 4.541 4.340 -0.001 0.000 0.203 391 R C 0.088 176.185 176.300 -0.338 0.000 1.011 391 R CA -0.185 55.705 56.100 -0.349 0.000 1.007 391 R CB -0.578 29.464 30.300 -0.430 0.000 0.911 391 R HN 0.248 nan 8.270 nan 0.000 0.468 392 L N 1.332 122.313 121.223 -0.404 0.000 2.464 392 L HA 0.054 4.394 4.340 -0.001 0.000 0.264 392 L C 1.324 178.015 176.870 -0.299 0.000 1.199 392 L CA 0.360 55.008 54.840 -0.320 0.000 0.818 392 L CB 0.601 42.449 42.059 -0.353 0.000 1.102 392 L HN 0.173 nan 8.230 nan 0.000 0.473 393 T N 0.000 114.444 114.554 -0.183 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 393 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 393 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658