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 1alv_1_A DATA FIRST_RESID 94 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS 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 94 E HA 0.000 nan 4.350 nan 0.000 0.291 94 E C 0.000 176.650 176.600 0.083 0.000 1.382 94 E CA 0.000 56.437 56.400 0.062 0.000 0.976 94 E CB 0.000 29.729 29.700 0.049 0.000 0.812 95 E N -0.131 120.119 120.200 0.083 0.000 2.482 95 E HA -0.068 nan 4.350 nan 0.000 0.196 95 E C 1.361 178.055 176.600 0.156 0.000 1.047 95 E CA 1.281 57.743 56.400 0.105 0.000 0.869 95 E CB -0.042 29.701 29.700 0.072 0.000 0.836 95 E HN 0.234 8.635 8.360 0.067 0.000 0.520 96 V N -0.112 119.895 119.914 0.156 0.000 3.590 96 V HA 0.029 nan 4.120 nan 0.000 0.265 96 V C 0.926 177.169 176.094 0.248 0.000 1.239 96 V CA 1.299 63.738 62.300 0.232 0.000 1.117 96 V CB -0.304 31.630 31.823 0.184 0.000 0.818 96 V HN -0.121 8.078 8.190 0.119 0.063 0.451 97 R N -0.165 120.435 120.500 0.167 0.000 2.161 97 R HA -0.078 nan 4.340 nan 0.000 0.213 97 R C 2.026 178.407 176.300 0.134 0.000 1.055 97 R CA 2.462 58.638 56.100 0.127 0.000 0.996 97 R CB -0.271 30.079 30.300 0.084 0.000 0.901 97 R HN -0.540 7.646 8.270 0.141 0.169 0.456 98 Q N -1.488 118.407 119.800 0.159 0.000 2.123 98 Q HA -0.223 nan 4.340 nan 0.000 0.199 98 Q C 2.354 178.471 176.000 0.196 0.000 0.966 98 Q CA 2.780 58.675 55.803 0.154 0.000 0.845 98 Q CB -0.047 28.787 28.738 0.159 0.000 0.907 98 Q HN -0.552 7.793 8.270 0.166 0.025 0.439 99 F N 0.307 120.336 119.950 0.132 0.000 2.206 99 F HA -0.205 nan 4.527 nan 0.000 0.298 99 F C 1.033 176.978 175.800 0.242 0.000 1.090 99 F CA 2.139 60.233 58.000 0.157 0.000 1.323 99 F CB 0.398 39.490 39.000 0.154 0.000 1.028 99 F HN -0.699 7.748 8.300 0.388 0.086 0.492 100 R N -0.715 119.908 120.500 0.205 0.000 2.092 100 R HA -0.404 nan 4.340 nan 0.000 0.231 100 R C 1.855 178.188 176.300 0.055 0.000 1.119 100 R CA 3.728 59.938 56.100 0.184 0.000 0.970 100 R CB -0.235 30.155 30.300 0.151 0.000 0.864 100 R HN -0.450 8.003 8.270 0.305 0.000 0.440 101 R N -1.069 119.447 120.500 0.027 0.000 2.092 101 R HA -0.255 nan 4.340 nan 0.000 0.231 101 R C 2.258 178.510 176.300 -0.081 0.000 1.119 101 R CA 3.111 59.202 56.100 -0.016 0.000 0.970 101 R CB -0.292 30.011 30.300 0.006 0.000 0.864 101 R HN -0.708 7.598 8.270 0.066 0.004 0.440 102 L N -0.392 120.758 121.223 -0.121 0.000 2.027 102 L HA -0.282 nan 4.340 nan 0.000 0.206 102 L C 1.410 178.077 176.870 -0.338 0.000 1.074 102 L CA 2.990 57.700 54.840 -0.216 0.000 0.745 102 L CB -0.434 41.494 42.059 -0.219 0.000 0.898 102 L HN -0.607 7.457 8.230 -0.085 0.115 0.433 103 F N -0.173 119.454 119.950 -0.539 0.000 2.146 103 F HA -0.443 nan 4.527 nan 0.000 0.298 103 F C 1.079 176.686 175.800 -0.323 0.000 1.096 103 F CA 3.413 61.094 58.000 -0.532 0.000 1.275 103 F CB -0.076 38.666 39.000 -0.429 0.000 1.008 103 F HN 0.105 8.203 8.300 -0.338 0.000 0.480 104 A N -1.244 121.436 122.820 -0.233 0.000 1.883 104 A HA -0.418 nan 4.320 nan 0.000 0.217 104 A C 2.228 179.624 177.584 -0.312 0.000 1.186 104 A CA 3.421 55.312 52.037 -0.244 0.000 0.624 104 A CB -0.953 18.003 19.000 -0.074 0.000 0.822 104 A HN 0.058 8.184 8.150 -0.041 0.000 0.444 105 Q N -2.641 117.002 119.800 -0.261 0.000 2.297 105 Q HA -0.263 nan 4.340 nan 0.000 0.204 105 Q C 2.040 177.867 176.000 -0.287 0.000 0.962 105 Q CA 2.279 57.947 55.803 -0.224 0.000 0.879 105 Q CB 0.092 28.734 28.738 -0.159 0.000 0.947 105 Q HN -0.560 7.574 8.270 -0.227 0.000 0.462 106 L N -2.103 118.866 121.223 -0.423 0.000 2.145 106 L HA -0.118 nan 4.340 nan 0.000 0.201 106 L C 0.664 177.210 176.870 -0.540 0.000 1.075 106 L CA 1.567 56.119 54.840 -0.480 0.000 0.773 106 L CB 0.171 41.847 42.059 -0.639 0.000 0.936 106 L HN -0.557 7.246 8.230 -0.477 0.141 0.451 107 A N -4.266 118.083 122.820 -0.786 0.000 1.969 107 A HA -0.120 nan 4.320 nan 0.000 0.218 107 A C 0.444 177.791 177.584 -0.395 0.000 1.169 107 A CA 1.310 52.908 52.037 -0.731 0.000 0.635 107 A CB 0.723 18.996 19.000 -1.212 0.000 0.810 107 A HN 0.145 7.621 8.150 -0.939 0.111 0.445 108 G N -1.324 107.279 108.800 -0.328 0.000 2.601 108 G HA2 -0.503 nan 3.960 nan 0.000 0.261 108 G HA3 -0.503 nan 3.960 nan 0.000 0.261 108 G C 0.567 175.380 174.900 -0.146 0.000 1.289 108 G CA 0.485 45.465 45.100 -0.200 0.000 0.920 108 G HN -0.582 7.481 8.290 -0.377 0.000 0.571 109 D N 1.157 121.496 120.400 -0.101 0.000 2.191 109 D HA -0.292 nan 4.640 nan 0.000 0.195 109 D C 0.983 177.250 176.300 -0.055 0.000 1.003 109 D CA 2.722 56.681 54.000 -0.068 0.000 0.867 109 D CB -0.378 40.390 40.800 -0.053 0.000 0.926 109 D HN 0.535 8.846 8.370 -0.099 0.000 0.450 110 D N -3.478 116.886 120.400 -0.060 0.000 2.339 110 D HA -0.016 nan 4.640 nan 0.000 0.217 110 D C 0.279 176.567 176.300 -0.020 0.000 1.050 110 D CA -0.416 53.564 54.000 -0.033 0.000 0.856 110 D CB 0.018 40.804 40.800 -0.023 0.000 0.922 110 D HN -0.301 8.005 8.370 -0.077 0.018 0.518 111 M N -4.543 115.023 119.600 -0.057 0.000 2.856 111 M HA -0.591 nan 4.480 nan 0.000 0.189 111 M C -1.511 174.837 176.300 0.079 0.000 0.612 111 M CA 1.814 57.106 55.300 -0.014 0.000 0.673 111 M CB -2.008 30.633 32.600 0.068 0.000 2.440 111 M HN -0.049 8.006 8.290 -0.099 0.176 0.437 112 E N -4.719 115.475 120.200 -0.010 0.000 2.340 112 E HA 0.358 nan 4.350 nan 0.000 0.273 112 E C -0.984 175.570 176.600 -0.077 0.000 0.891 112 E CA -1.555 54.892 56.400 0.078 0.000 0.757 112 E CB 4.274 34.036 29.700 0.103 0.000 1.231 112 E HN -0.765 7.736 8.360 -0.071 -0.184 0.439 113 V N 3.536 123.421 119.914 -0.047 0.000 2.406 113 V HA 0.238 nan 4.120 nan 0.000 0.272 113 V C -0.680 175.403 176.094 -0.017 0.000 1.043 113 V CA -0.665 61.550 62.300 -0.142 0.000 0.915 113 V CB -0.170 31.502 31.823 -0.252 0.000 0.988 113 V HN 0.612 8.874 8.190 0.121 0.000 0.466 114 S N 7.960 123.639 115.700 -0.034 0.000 2.707 114 S HA 0.349 nan 4.470 nan 0.000 0.276 114 S C 0.673 175.289 174.600 0.026 0.000 1.179 114 S CA -1.354 56.853 58.200 0.011 0.000 0.992 114 S CB 2.277 65.477 63.200 -0.001 0.000 1.030 114 S HN 0.422 9.014 8.310 -0.077 -0.328 0.554 115 A N 0.011 122.858 122.820 0.044 0.000 1.978 115 A HA -0.247 nan 4.320 nan 0.000 0.220 115 A C 1.929 179.540 177.584 0.044 0.000 1.170 115 A CA 3.532 55.602 52.037 0.054 0.000 0.636 115 A CB -0.724 18.310 19.000 0.057 0.000 0.810 115 A HN 0.785 8.962 8.150 0.046 0.000 0.448 116 T N 1.249 115.819 114.554 0.027 0.000 2.777 116 T HA -0.332 nan 4.350 nan 0.000 0.266 116 T C 2.466 177.169 174.700 0.005 0.000 1.040 116 T CA 4.850 66.963 62.100 0.021 0.000 1.141 116 T CB -0.537 68.337 68.868 0.010 0.000 0.868 116 T HN -0.305 7.930 8.240 0.023 0.019 0.444 117 E N 1.945 122.131 120.200 -0.024 0.000 2.110 117 E HA -0.327 nan 4.350 nan 0.000 0.193 117 E C 2.167 178.739 176.600 -0.045 0.000 0.988 117 E CA 2.863 59.224 56.400 -0.065 0.000 0.804 117 E CB -0.277 29.346 29.700 -0.128 0.000 0.745 117 E HN -0.608 7.738 8.360 -0.024 0.000 0.458 118 L N 0.018 121.241 121.223 -0.000 0.000 2.056 118 L HA -0.254 nan 4.340 nan 0.000 0.207 118 L C 1.397 178.293 176.870 0.044 0.000 1.078 118 L CA 3.028 57.903 54.840 0.058 0.000 0.749 118 L CB -0.090 42.035 42.059 0.110 0.000 0.901 118 L HN 0.098 8.242 8.230 0.007 0.090 0.433 119 M N -0.889 118.740 119.600 0.048 0.000 2.108 119 M HA -0.564 nan 4.480 nan 0.000 0.261 119 M C 1.684 178.028 176.300 0.074 0.000 1.066 119 M CA 4.170 59.515 55.300 0.074 0.000 1.107 119 M CB -0.385 32.273 32.600 0.097 0.000 1.356 119 M HN 0.075 8.320 8.290 0.049 0.074 0.406 120 N N -0.346 118.384 118.700 0.049 0.000 2.084 120 N HA -0.325 nan 4.740 nan 0.000 0.190 120 N C 2.454 177.999 175.510 0.057 0.000 1.030 120 N CA 3.081 56.159 53.050 0.047 0.000 0.849 120 N CB -0.440 38.055 38.487 0.013 0.000 1.012 120 N HN -0.480 7.920 8.380 0.032 0.000 0.423 121 I N 0.570 121.167 120.570 0.045 0.000 2.286 121 I HA -0.301 nan 4.170 nan 0.000 0.248 121 I C 1.393 177.606 176.117 0.160 0.000 1.115 121 I CA 2.161 63.511 61.300 0.084 0.000 1.392 121 I CB -0.131 37.894 38.000 0.042 0.000 1.065 121 I HN -0.630 7.592 8.210 0.020 0.000 0.418 122 L N -0.329 120.954 121.223 0.101 0.000 2.109 122 L HA -0.363 nan 4.340 nan 0.000 0.207 122 L C 2.027 178.986 176.870 0.148 0.000 1.086 122 L CA 3.151 57.993 54.840 0.004 0.000 0.760 122 L CB -0.885 40.884 42.059 -0.483 0.000 0.910 122 L HN -0.052 8.200 8.230 0.062 0.015 0.437 123 N N -1.327 117.482 118.700 0.182 0.000 2.409 123 N HA -0.183 nan 4.740 nan 0.000 0.179 123 N C 2.514 178.129 175.510 0.175 0.000 1.032 123 N CA 2.531 55.721 53.050 0.234 0.000 0.898 123 N CB -0.164 38.445 38.487 0.204 0.000 0.971 123 N HN -0.081 8.379 8.380 0.135 0.000 0.441 124 K N 0.859 121.347 120.400 0.146 0.000 2.062 124 K HA -0.173 nan 4.320 nan 0.000 0.205 124 K C 2.026 178.713 176.600 0.145 0.000 1.051 124 K CA 3.056 59.416 56.287 0.121 0.000 0.941 124 K CB 0.120 32.679 32.500 0.099 0.000 0.719 124 K HN -0.527 7.678 8.250 0.141 0.129 0.440 125 V N -0.687 119.344 119.914 0.195 0.000 2.295 125 V HA -0.272 nan 4.120 nan 0.000 0.246 125 V C 2.627 178.881 176.094 0.266 0.000 1.049 125 V CA 4.214 66.661 62.300 0.245 0.000 1.024 125 V CB -0.428 31.560 31.823 0.275 0.000 0.648 125 V HN -0.504 7.808 8.190 0.203 0.000 0.447 126 V N -5.892 114.157 119.914 0.224 0.000 2.867 126 V HA -0.251 nan 4.120 nan 0.000 0.260 126 V C 1.751 177.923 176.094 0.131 0.000 1.099 126 V CA 3.525 65.921 62.300 0.160 0.000 1.122 126 V CB -1.447 30.508 31.823 0.220 0.000 0.708 126 V HN -0.394 7.945 8.190 0.249 0.000 0.490 127 T N 1.425 116.051 114.554 0.121 0.000 2.857 127 T HA -0.075 nan 4.350 nan 0.000 0.266 127 T C 1.204 175.923 174.700 0.031 0.000 1.048 127 T CA 3.179 65.323 62.100 0.073 0.000 1.139 127 T CB -0.231 68.678 68.868 0.068 0.000 0.874 127 T HN -0.576 7.592 8.240 0.141 0.157 0.455 128 R N -0.020 120.485 120.500 0.009 0.000 3.081 128 R HA 0.142 nan 4.340 nan 0.000 0.280 128 R C -1.521 174.568 176.300 -0.352 0.000 1.372 128 R CA 0.054 56.083 56.100 -0.117 0.000 1.242 128 R CB -0.106 30.130 30.300 -0.108 0.000 1.316 128 R HN -0.554 7.660 8.270 0.061 0.093 0.585 129 H N -0.442 118.607 119.070 -0.035 0.000 3.198 129 H HA 0.162 nan 4.556 nan 0.000 0.317 129 H C -1.758 173.529 175.328 -0.068 0.000 1.178 129 H CA -2.270 53.733 56.048 -0.074 0.000 1.609 129 H CB 1.584 31.257 29.762 -0.149 0.000 1.819 129 H HN -0.817 7.346 8.280 0.020 0.130 0.533 130 P HA -0.207 nan 4.420 nan 0.000 0.205 130 P C 0.443 177.759 177.300 0.026 0.000 1.181 130 P CA 1.326 64.439 63.100 0.022 0.000 0.933 130 P CB 0.467 32.174 31.700 0.010 0.000 0.775 131 D N -0.770 119.647 120.400 0.029 0.000 2.522 131 D HA 0.085 nan 4.640 nan 0.000 0.218 131 D C -1.185 175.141 176.300 0.043 0.000 1.149 131 D CA -0.085 53.935 54.000 0.033 0.000 0.981 131 D CB -0.727 40.091 40.800 0.029 0.000 1.041 131 D HN 0.152 8.541 8.370 0.031 0.000 0.518 132 L N -0.190 121.045 121.223 0.020 0.000 3.017 132 L HA 0.127 nan 4.340 nan 0.000 0.265 132 L C -1.401 175.515 176.870 0.077 0.000 1.128 132 L CA -0.803 54.021 54.840 -0.027 0.000 0.984 132 L CB 2.159 44.004 42.059 -0.356 0.000 1.464 132 L HN -0.479 7.724 8.230 0.018 0.038 0.556 133 K N 0.691 121.132 120.400 0.069 0.000 6.011 133 K HA -0.486 nan 4.320 nan 0.000 0.669 133 K C -2.553 174.111 176.600 0.107 0.000 2.113 133 K CA 0.923 57.264 56.287 0.089 0.000 1.547 133 K CB -0.238 32.322 32.500 0.100 0.000 1.839 133 K HN -0.384 7.893 8.250 0.045 0.000 0.287 134 T N -1.207 113.389 114.554 0.069 0.000 2.830 134 T HA 0.382 nan 4.350 nan 0.000 0.322 134 T C -1.285 173.429 174.700 0.023 0.000 1.501 134 T CA -1.184 60.940 62.100 0.041 0.000 1.036 134 T CB 3.657 72.540 68.868 0.024 0.000 1.379 134 T HN -0.038 8.236 8.240 0.057 0.000 0.493 135 D N -1.235 119.162 120.400 -0.005 0.000 2.388 135 D HA 0.080 nan 4.640 nan 0.000 0.221 135 D C 0.167 176.470 176.300 0.006 0.000 1.133 135 D CA -0.478 53.526 54.000 0.007 0.000 0.831 135 D CB -0.165 40.637 40.800 0.005 0.000 0.962 135 D HN 0.204 8.854 8.370 -0.032 -0.299 0.502 136 G N -2.180 106.617 108.800 -0.005 0.000 2.730 136 G HA2 -0.341 nan 3.960 nan 0.000 0.686 136 G HA3 -0.341 nan 3.960 nan 0.000 0.686 136 G C -1.757 173.127 174.900 -0.027 0.000 1.343 136 G CA -0.595 44.533 45.100 0.046 0.000 0.826 136 G HN -0.587 7.584 8.290 -0.021 0.106 0.582 137 F N 3.416 123.426 119.950 0.099 0.000 2.413 137 F HA -0.111 nan 4.527 nan 0.000 0.359 137 F C -0.042 175.803 175.800 0.074 0.000 1.122 137 F CA 0.812 58.867 58.000 0.091 0.000 1.160 137 F CB 0.334 39.398 39.000 0.108 0.000 1.146 137 F HN 0.182 9.136 8.300 0.427 -0.398 0.514 138 G N 3.348 112.255 108.800 0.179 0.000 2.562 138 G HA2 0.063 nan 3.960 nan 0.000 0.275 138 G HA3 0.063 nan 3.960 nan 0.000 0.275 138 G C -0.455 174.528 174.900 0.138 0.000 1.196 138 G CA -1.224 43.953 45.100 0.129 0.000 0.908 138 G HN 0.040 8.400 8.290 0.117 0.000 0.524 139 I N 0.463 121.092 120.570 0.099 0.000 2.394 139 I HA -0.190 nan 4.170 nan 0.000 0.251 139 I C 0.720 176.883 176.117 0.077 0.000 1.136 139 I CA 1.816 63.168 61.300 0.086 0.000 1.425 139 I CB 0.061 38.099 38.000 0.063 0.000 1.079 139 I HN 0.373 8.633 8.210 0.083 0.000 0.425 140 D N -1.245 119.195 120.400 0.065 0.000 2.144 140 D HA -0.175 nan 4.640 nan 0.000 0.200 140 D C 2.596 178.933 176.300 0.063 0.000 0.978 140 D CA 4.066 58.097 54.000 0.051 0.000 0.833 140 D CB -1.085 39.736 40.800 0.035 0.000 0.961 140 D HN 0.296 8.703 8.370 0.063 0.000 0.470 141 T N 3.938 118.546 114.554 0.091 0.000 2.777 141 T HA -0.162 nan 4.350 nan 0.000 0.266 141 T C 2.180 176.964 174.700 0.141 0.000 1.040 141 T CA 3.619 65.792 62.100 0.121 0.000 1.141 141 T CB -0.363 68.600 68.868 0.158 0.000 0.868 141 T HN 0.003 8.299 8.240 0.093 0.000 0.444 142 C N 1.937 121.328 119.300 0.152 0.000 2.440 142 C HA -0.227 nan 4.460 nan 0.000 0.278 142 C C 1.747 176.787 174.990 0.083 0.000 1.295 142 C CA 3.674 62.770 59.018 0.129 0.000 1.738 142 C CB -1.892 25.924 27.740 0.128 0.000 1.987 142 C HN -0.253 8.071 8.230 0.157 0.000 0.492 143 R N -0.700 119.839 120.500 0.065 0.000 2.096 143 R HA -0.378 nan 4.340 nan 0.000 0.235 143 R C 2.415 178.718 176.300 0.005 0.000 1.127 143 R CA 3.682 59.805 56.100 0.039 0.000 0.968 143 R CB -0.437 29.885 30.300 0.036 0.000 0.861 143 R HN 0.362 8.497 8.270 0.073 0.178 0.440 144 S N -0.401 115.306 115.700 0.012 0.000 2.387 144 S HA -0.182 nan 4.470 nan 0.000 0.226 144 S C 1.912 176.500 174.600 -0.021 0.000 1.026 144 S CA 3.197 61.384 58.200 -0.021 0.000 0.972 144 S CB -0.230 62.973 63.200 0.005 0.000 0.814 144 S HN -0.236 7.995 8.310 0.038 0.101 0.477 145 M N 1.377 120.997 119.600 0.033 0.000 2.175 145 M HA -0.323 nan 4.480 nan 0.000 0.264 145 M C 2.191 178.517 176.300 0.044 0.000 1.063 145 M CA 3.989 59.320 55.300 0.052 0.000 1.119 145 M CB 0.170 32.827 32.600 0.094 0.000 1.377 145 M HN -0.339 7.899 8.290 0.059 0.087 0.415 146 V N -0.849 119.089 119.914 0.039 0.000 2.307 146 V HA -0.421 nan 4.120 nan 0.000 0.245 146 V C 1.566 177.641 176.094 -0.031 0.000 1.045 146 V CA 4.244 66.573 62.300 0.048 0.000 1.024 146 V CB -1.151 30.712 31.823 0.067 0.000 0.651 146 V HN -0.152 8.063 8.190 0.041 0.000 0.449 147 A N -0.937 121.784 122.820 -0.164 0.000 1.883 147 A HA -0.299 nan 4.320 nan 0.000 0.217 147 A C 2.717 180.036 177.584 -0.442 0.000 1.186 147 A CA 3.383 55.104 52.037 -0.528 0.000 0.624 147 A CB -0.821 17.757 19.000 -0.704 0.000 0.822 147 A HN -0.453 7.624 8.150 -0.122 0.000 0.444 148 V N -1.834 117.944 119.914 -0.227 0.000 2.759 148 V HA -0.242 nan 4.120 nan 0.000 0.256 148 V C 1.350 177.438 176.094 -0.009 0.000 1.080 148 V CA 3.319 65.554 62.300 -0.109 0.000 1.101 148 V CB -0.166 31.621 31.823 -0.059 0.000 0.698 148 V HN -0.509 7.572 8.190 -0.180 0.000 0.477 149 M N -4.467 115.148 119.600 0.025 0.000 2.465 149 M HA 0.116 nan 4.480 nan 0.000 0.249 149 M C 0.668 177.022 176.300 0.090 0.000 1.130 149 M CA -1.025 54.327 55.300 0.086 0.000 1.067 149 M CB -0.598 32.083 32.600 0.136 0.000 1.394 149 M HN -0.815 7.334 8.290 0.003 0.142 0.483 150 D N 1.619 122.073 120.400 0.089 0.000 2.545 150 D HA 0.018 nan 4.640 nan 0.000 0.227 150 D C 0.672 177.070 176.300 0.164 0.000 1.150 150 D CA -0.505 53.583 54.000 0.146 0.000 1.046 150 D CB -1.181 39.739 40.800 0.200 0.000 1.098 150 D HN -0.370 7.863 8.370 0.037 0.159 0.502 151 S N 4.078 119.841 115.700 0.105 0.000 2.383 151 S HA -0.280 nan 4.470 nan 0.000 0.229 151 S C 0.777 175.422 174.600 0.075 0.000 1.030 151 S CA 2.727 60.972 58.200 0.076 0.000 1.002 151 S CB 0.130 63.349 63.200 0.033 0.000 0.829 151 S HN -0.099 8.290 8.310 0.089 -0.026 0.467 152 D N -3.417 117.029 120.400 0.077 0.000 2.342 152 D HA 0.121 nan 4.640 nan 0.000 0.221 152 D C -0.039 176.295 176.300 0.056 0.000 1.101 152 D CA -0.920 53.115 54.000 0.058 0.000 0.837 152 D CB -0.073 40.760 40.800 0.055 0.000 0.938 152 D HN -0.557 8.131 8.370 0.088 -0.265 0.508 153 T N -3.651 110.953 114.554 0.084 0.000 3.852 153 T HA -0.333 nan 4.350 nan 0.000 0.361 153 T C 0.770 175.497 174.700 0.045 0.000 0.759 153 T CA 0.624 62.755 62.100 0.053 0.000 1.899 153 T CB -2.533 66.299 68.868 -0.061 0.000 1.822 153 T HN -0.185 8.045 8.240 0.123 0.084 0.778 154 T N -2.738 111.865 114.554 0.082 0.000 3.081 154 T HA 0.114 nan 4.350 nan 0.000 0.255 154 T C 1.450 176.201 174.700 0.085 0.000 1.113 154 T CA -0.266 61.876 62.100 0.070 0.000 1.082 154 T CB 0.532 69.446 68.868 0.077 0.000 0.939 154 T HN -0.092 8.615 8.240 0.107 -0.403 0.506 155 G N 2.660 111.540 108.800 0.133 0.000 2.217 155 G HA2 -0.391 nan 3.960 nan 0.000 0.246 155 G HA3 -0.391 nan 3.960 nan 0.000 0.246 155 G C -1.438 173.546 174.900 0.139 0.000 0.990 155 G CA 0.186 45.383 45.100 0.161 0.000 0.627 155 G HN 0.215 8.962 8.290 0.158 -0.361 0.522 156 K N -2.003 118.472 120.400 0.125 0.000 2.439 156 K HA 0.509 nan 4.320 nan 0.000 0.260 156 K C -1.310 175.379 176.600 0.148 0.000 1.032 156 K CA -2.256 54.101 56.287 0.118 0.000 0.882 156 K CB 3.728 36.281 32.500 0.088 0.000 1.420 156 K HN -0.824 7.412 8.250 0.123 0.088 0.455 157 L N 1.028 122.356 121.223 0.176 0.000 2.260 157 L HA 0.250 nan 4.340 nan 0.000 0.289 157 L C 0.089 177.142 176.870 0.304 0.000 1.057 157 L CA -0.840 54.147 54.840 0.244 0.000 0.811 157 L CB -0.006 42.253 42.059 0.333 0.000 1.184 157 L HN 0.559 8.881 8.230 0.153 0.000 0.429 158 G N 2.293 111.239 108.800 0.243 0.000 2.621 158 G HA2 0.067 nan 3.960 nan 0.000 0.271 158 G HA3 0.067 nan 3.960 nan 0.000 0.271 158 G C -0.034 174.908 174.900 0.071 0.000 1.236 158 G CA -0.970 44.264 45.100 0.225 0.000 0.958 158 G HN 0.297 9.067 8.290 0.195 -0.362 0.512 159 F N 0.289 119.997 119.950 -0.405 0.000 2.069 159 F HA -0.388 nan 4.527 nan 0.000 0.298 159 F C 1.550 177.229 175.800 -0.202 0.000 1.113 159 F CA 4.077 61.566 58.000 -0.852 0.000 1.214 159 F CB 0.325 38.891 39.000 -0.722 0.000 0.978 159 F HN 0.367 8.686 8.300 0.030 0.000 0.474 160 E N -2.295 117.900 120.200 -0.009 0.000 2.106 160 E HA -0.248 nan 4.350 nan 0.000 0.192 160 E C 2.041 178.639 176.600 -0.004 0.000 0.984 160 E CA 3.614 60.002 56.400 -0.021 0.000 0.806 160 E CB -0.857 28.900 29.700 0.094 0.000 0.750 160 E HN 0.265 8.721 8.360 0.159 0.000 0.458 161 E N -0.134 120.103 120.200 0.061 0.000 2.072 161 E HA -0.307 nan 4.350 nan 0.000 0.191 161 E C 2.374 179.078 176.600 0.173 0.000 0.985 161 E CA 2.673 59.145 56.400 0.120 0.000 0.801 161 E CB -0.257 29.531 29.700 0.146 0.000 0.750 161 E HN -0.196 8.207 8.360 0.071 0.000 0.452 162 F N 0.506 120.488 119.950 0.054 0.000 2.259 162 F HA -0.221 nan 4.527 nan 0.000 0.298 162 F C 1.034 176.934 175.800 0.166 0.000 1.088 162 F CA 2.419 60.501 58.000 0.137 0.000 1.358 162 F CB 0.545 39.665 39.000 0.200 0.000 1.040 162 F HN 0.273 8.715 8.300 0.238 0.000 0.505 163 K N 0.360 120.720 120.400 -0.067 0.000 2.026 163 K HA -0.474 nan 4.320 nan 0.000 0.208 163 K C 1.911 178.343 176.600 -0.280 0.000 1.048 163 K CA 3.759 59.872 56.287 -0.290 0.000 0.929 163 K CB -0.253 31.976 32.500 -0.452 0.000 0.713 163 K HN -0.142 7.985 8.250 -0.066 0.083 0.439 164 Y N -0.305 119.848 120.300 -0.244 0.000 2.128 164 Y HA -0.391 nan 4.550 nan 0.000 0.284 164 Y C 1.883 177.635 175.900 -0.246 0.000 1.154 164 Y CA 3.414 61.386 58.100 -0.214 0.000 1.149 164 Y CB 0.061 38.446 38.460 -0.126 0.000 0.976 164 Y HN -0.456 7.847 8.280 0.039 0.000 0.505 165 L N -1.044 120.073 121.223 -0.176 0.000 2.017 165 L HA -0.373 nan 4.340 nan 0.000 0.208 165 L C 1.364 178.018 176.870 -0.361 0.000 1.073 165 L CA 3.308 58.002 54.840 -0.243 0.000 0.745 165 L CB -0.331 41.701 42.059 -0.044 0.000 0.894 165 L HN -0.566 7.668 8.230 0.006 0.000 0.432 166 W N -1.368 119.548 121.300 -0.641 0.000 2.338 166 W HA -0.516 nan 4.660 nan 0.000 0.304 166 W C 1.521 177.760 176.519 -0.467 0.000 1.212 166 W CA 3.145 60.145 57.345 -0.575 0.000 1.264 166 W CB 0.060 29.120 29.460 -0.666 0.000 1.142 166 W HN 0.413 8.255 8.180 -0.387 0.106 0.512 167 N N -1.261 117.143 118.700 -0.494 0.000 2.188 167 N HA -0.338 nan 4.740 nan 0.000 0.184 167 N C 2.270 177.360 175.510 -0.699 0.000 1.018 167 N CA 3.427 56.149 53.050 -0.547 0.000 0.858 167 N CB -0.677 37.526 38.487 -0.474 0.000 0.989 167 N HN -0.310 7.812 8.380 -0.429 0.000 0.426 168 N N 1.597 119.751 118.700 -0.911 0.000 2.120 168 N HA -0.257 nan 4.740 nan 0.000 0.188 168 N C 2.164 176.906 175.510 -1.280 0.000 1.024 168 N CA 3.287 55.482 53.050 -1.425 0.000 0.852 168 N CB 0.239 37.627 38.487 -1.831 0.000 1.003 168 N HN -0.546 7.316 8.380 -0.864 0.000 0.424 169 I N 0.707 120.820 120.570 -0.762 0.000 2.226 169 I HA -0.584 nan 4.170 nan 0.000 0.245 169 I C 1.419 177.320 176.117 -0.360 0.000 1.100 169 I CA 4.537 65.604 61.300 -0.388 0.000 1.374 169 I CB -0.244 37.512 38.000 -0.406 0.000 1.057 169 I HN -0.013 7.760 8.210 -0.728 0.000 0.413 170 K N -1.690 118.378 120.400 -0.554 0.000 2.147 170 K HA -0.366 nan 4.320 nan 0.000 0.205 170 K C 2.287 178.742 176.600 -0.242 0.000 1.049 170 K CA 3.466 59.510 56.287 -0.405 0.000 0.936 170 K CB -0.402 31.828 32.500 -0.450 0.000 0.722 170 K HN -0.295 7.527 8.250 -0.713 0.000 0.446 171 K N -0.239 119.957 120.400 -0.340 0.000 2.103 171 K HA -0.226 nan 4.320 nan 0.000 0.204 171 K C 2.437 179.060 176.600 0.038 0.000 1.052 171 K CA 2.990 59.141 56.287 -0.226 0.000 0.945 171 K CB 0.097 32.347 32.500 -0.418 0.000 0.722 171 K HN -0.421 7.409 8.250 -0.521 0.107 0.443 172 W N -1.578 119.739 121.300 0.028 0.000 2.518 172 W HA -0.079 nan 4.660 nan 0.000 0.273 172 W C 2.278 178.996 176.519 0.332 0.000 1.247 172 W CA 0.934 58.394 57.345 0.192 0.000 1.288 172 W CB -0.608 28.930 29.460 0.130 0.000 1.107 172 W HN 0.379 8.252 8.180 -0.197 0.189 0.586 173 Q N 0.261 120.314 119.800 0.423 0.000 2.119 173 Q HA -0.357 nan 4.340 nan 0.000 0.201 173 Q C 2.091 178.241 176.000 0.250 0.000 0.972 173 Q CA 3.500 59.535 55.803 0.386 0.000 0.847 173 Q CB -0.245 28.581 28.738 0.147 0.000 0.903 173 Q HN 0.007 8.430 8.270 0.256 0.000 0.433 174 A N -0.514 122.416 122.820 0.184 0.000 1.930 174 A HA -0.216 nan 4.320 nan 0.000 0.217 174 A C 2.178 179.904 177.584 0.237 0.000 1.175 174 A CA 2.943 55.070 52.037 0.150 0.000 0.627 174 A CB -0.862 18.195 19.000 0.096 0.000 0.815 174 A HN -0.637 7.606 8.150 0.154 0.000 0.443 175 I N -1.247 119.531 120.570 0.347 0.000 2.315 175 I HA -0.525 nan 4.170 nan 0.000 0.248 175 I C 1.118 177.509 176.117 0.456 0.000 1.117 175 I CA 3.943 65.523 61.300 0.466 0.000 1.404 175 I CB -0.104 38.187 38.000 0.485 0.000 1.071 175 I HN -0.756 7.590 8.210 0.361 0.080 0.419 176 Y N 0.393 120.794 120.300 0.168 0.000 2.128 176 Y HA -0.618 nan 4.550 nan 0.000 0.284 176 Y C 1.445 177.336 175.900 -0.016 0.000 1.154 176 Y CA 4.390 62.411 58.100 -0.132 0.000 1.149 176 Y CB -0.021 38.332 38.460 -0.178 0.000 0.976 176 Y HN -0.282 8.208 8.280 0.484 0.080 0.505 177 K N -2.650 117.899 120.400 0.249 0.000 2.025 177 K HA -0.471 nan 4.320 nan 0.000 0.207 177 K C 2.032 178.656 176.600 0.039 0.000 1.049 177 K CA 2.941 59.301 56.287 0.122 0.000 0.933 177 K CB -0.188 32.370 32.500 0.096 0.000 0.714 177 K HN -0.572 7.859 8.250 0.301 0.000 0.438 178 Q N -0.661 119.177 119.800 0.064 0.000 2.061 178 Q HA -0.289 nan 4.340 nan 0.000 0.204 178 Q C 2.762 178.609 176.000 -0.255 0.000 0.984 178 Q CA 3.110 58.864 55.803 -0.081 0.000 0.846 178 Q CB 0.139 28.849 28.738 -0.046 0.000 0.902 178 Q HN -0.291 8.067 8.270 0.146 0.000 0.421 179 F N -6.217 113.706 119.950 -0.045 0.000 2.780 179 F HA -0.050 nan 4.527 nan 0.000 0.299 179 F C 0.376 176.087 175.800 -0.147 0.000 1.146 179 F CA 0.696 58.647 58.000 -0.081 0.000 1.428 179 F CB 0.175 39.139 39.000 -0.060 0.000 1.115 179 F HN -0.085 8.422 8.300 0.344 0.000 0.583 180 D N 1.666 122.018 120.400 -0.079 0.000 2.801 180 D HA 0.002 nan 4.640 nan 0.000 0.232 180 D C 1.219 177.461 176.300 -0.096 0.000 1.128 180 D CA -1.301 52.612 54.000 -0.146 0.000 1.003 180 D CB -1.561 39.111 40.800 -0.213 0.000 1.110 180 D HN -0.519 7.652 8.370 -0.070 0.156 0.477 181 V N -2.372 117.492 119.914 -0.084 0.000 2.469 181 V HA -0.304 nan 4.120 nan 0.000 0.251 181 V C 0.619 176.676 176.094 -0.062 0.000 1.064 181 V CA 2.307 64.559 62.300 -0.080 0.000 1.066 181 V CB -0.723 31.051 31.823 -0.080 0.000 0.667 181 V HN -0.325 7.786 8.190 -0.070 0.037 0.461 182 D N -3.199 117.166 120.400 -0.058 0.000 2.319 182 D HA -0.052 nan 4.640 nan 0.000 0.230 182 D C 0.441 176.716 176.300 -0.041 0.000 1.094 182 D CA -0.958 53.015 54.000 -0.046 0.000 0.856 182 D CB -0.237 40.538 40.800 -0.042 0.000 0.915 182 D HN -0.566 8.005 8.370 -0.065 -0.240 0.517 183 R N -1.775 118.697 120.500 -0.047 0.000 3.387 183 R HA -0.338 nan 4.340 nan 0.000 0.254 183 R C 0.619 176.904 176.300 -0.024 0.000 1.006 183 R CA 0.587 56.666 56.100 -0.034 0.000 0.677 183 R CB -2.652 27.633 30.300 -0.024 0.000 1.063 183 R HN 0.165 8.183 8.270 -0.057 0.218 0.453 184 S N -1.722 113.957 115.700 -0.035 0.000 2.558 184 S HA -0.010 nan 4.470 nan 0.000 0.217 184 S C 0.983 175.584 174.600 0.001 0.000 0.975 184 S CA 0.701 58.889 58.200 -0.020 0.000 0.912 184 S CB 0.459 63.642 63.200 -0.029 0.000 0.776 184 S HN -0.354 8.338 8.310 -0.054 -0.415 0.526 185 G N 2.427 111.231 108.800 0.007 0.000 2.162 185 G HA2 -0.395 nan 3.960 nan 0.000 0.260 185 G HA3 -0.395 nan 3.960 nan 0.000 0.260 185 G C -1.971 173.010 174.900 0.134 0.000 0.976 185 G CA 0.316 45.465 45.100 0.083 0.000 0.655 185 G HN 0.421 8.923 8.290 -0.019 -0.223 0.533 186 T N -5.035 109.505 114.554 -0.024 0.000 2.864 186 T HA 0.652 nan 4.350 nan 0.000 0.299 186 T C -1.278 173.253 174.700 -0.282 0.000 1.166 186 T CA -1.972 60.090 62.100 -0.064 0.000 1.007 186 T CB 3.415 72.292 68.868 0.016 0.000 1.219 186 T HN -0.790 7.344 8.240 -0.068 0.065 0.506 187 I N 1.912 122.296 120.570 -0.310 0.000 2.307 187 I HA 0.296 nan 4.170 nan 0.000 0.289 187 I C 0.109 176.144 176.117 -0.136 0.000 1.021 187 I CA -1.994 59.127 61.300 -0.298 0.000 1.224 187 I CB -0.321 37.466 38.000 -0.355 0.000 1.376 187 I HN 0.634 8.735 8.210 -0.181 0.000 0.470 188 G N 5.949 114.677 108.800 -0.120 0.000 2.528 188 G HA2 0.276 nan 3.960 nan 0.000 0.289 188 G HA3 0.276 nan 3.960 nan 0.000 0.289 188 G C 0.609 175.449 174.900 -0.100 0.000 1.192 188 G CA -1.193 43.856 45.100 -0.085 0.000 0.921 188 G HN 0.503 9.067 8.290 -0.135 -0.354 0.512 189 S N 1.742 117.390 115.700 -0.085 0.000 2.381 189 S HA -0.359 nan 4.470 nan 0.000 0.230 189 S C 1.060 175.573 174.600 -0.144 0.000 1.052 189 S CA 3.995 62.132 58.200 -0.105 0.000 1.068 189 S CB -0.453 62.702 63.200 -0.074 0.000 0.918 189 S HN 0.032 8.304 8.310 -0.064 0.000 0.448 190 S N -2.007 113.627 115.700 -0.111 0.000 2.428 190 S HA -0.004 nan 4.470 nan 0.000 0.230 190 S C 1.027 175.564 174.600 -0.105 0.000 1.014 190 S CA 1.687 59.823 58.200 -0.107 0.000 0.957 190 S CB -0.092 63.066 63.200 -0.070 0.000 0.784 190 S HN 0.250 8.508 8.310 -0.088 0.000 0.499 191 E N 1.125 121.265 120.200 -0.101 0.000 2.318 191 E HA -0.006 nan 4.350 nan 0.000 0.193 191 E C 1.696 178.219 176.600 -0.129 0.000 0.998 191 E CA 1.093 57.456 56.400 -0.063 0.000 0.859 191 E CB 0.178 29.842 29.700 -0.060 0.000 0.812 191 E HN -0.645 7.509 8.360 -0.105 0.143 0.492 192 L N 1.073 122.161 121.223 -0.225 0.000 1.970 192 L HA -0.209 nan 4.340 nan 0.000 0.212 192 L C -1.691 174.896 176.870 -0.472 0.000 1.071 192 L CA 5.246 59.865 54.840 -0.368 0.000 0.751 192 L CB -1.988 39.828 42.059 -0.405 0.000 0.889 192 L HN -0.164 7.942 8.230 -0.207 0.000 0.432 193 P HA -0.181 nan 4.420 nan 0.000 0.216 193 P C 1.909 179.065 177.300 -0.239 0.000 1.150 193 P CA 3.558 66.332 63.100 -0.543 0.000 0.843 193 P CB -0.983 30.350 31.700 -0.612 0.000 0.787 194 G N -3.772 104.898 108.800 -0.216 0.000 2.408 194 G HA2 -0.225 nan 3.960 nan 0.000 0.217 194 G HA3 -0.225 nan 3.960 nan 0.000 0.217 194 G C 0.820 175.257 174.900 -0.771 0.000 1.150 194 G CA 1.228 46.206 45.100 -0.204 0.000 0.776 194 G HN -0.281 7.878 8.290 -0.199 0.012 0.542 195 A N 1.985 124.327 122.820 -0.797 0.000 1.898 195 A HA -0.135 nan 4.320 nan 0.000 0.216 195 A C 2.107 179.618 177.584 -0.121 0.000 1.181 195 A CA 2.704 54.266 52.037 -0.793 0.000 0.620 195 A CB -0.523 18.388 19.000 -0.148 0.000 0.819 195 A HN -0.503 7.292 8.150 -0.454 0.083 0.442 196 F N -2.515 117.315 119.950 -0.199 0.000 2.186 196 F HA -0.243 nan 4.527 nan 0.000 0.299 196 F C 1.955 177.695 175.800 -0.100 0.000 1.090 196 F CA 0.728 58.684 58.000 -0.073 0.000 1.307 196 F CB -0.658 38.373 39.000 0.050 0.000 1.019 196 F HN -0.008 8.334 8.300 0.069 0.000 0.489 197 E N 0.482 120.672 120.200 -0.016 0.000 2.110 197 E HA -0.344 nan 4.350 nan 0.000 0.193 197 E C 2.736 179.258 176.600 -0.131 0.000 0.988 197 E CA 3.123 59.391 56.400 -0.220 0.000 0.804 197 E CB -0.232 29.349 29.700 -0.198 0.000 0.745 197 E HN 0.024 8.349 8.360 -0.031 0.016 0.458 198 A N -1.047 121.701 122.820 -0.121 0.000 2.015 198 A HA -0.115 nan 4.320 nan 0.000 0.219 198 A C 0.984 178.583 177.584 0.025 0.000 1.163 198 A CA 2.368 54.396 52.037 -0.015 0.000 0.646 198 A CB -0.649 18.339 19.000 -0.019 0.000 0.806 198 A HN -0.372 7.536 8.150 -0.241 0.097 0.448 199 A N -5.658 117.170 122.820 0.013 0.000 2.169 199 A HA -0.009 nan 4.320 nan 0.000 0.212 199 A C 0.034 177.466 177.584 -0.254 0.000 1.153 199 A CA 0.275 52.345 52.037 0.054 0.000 0.756 199 A CB 0.329 19.374 19.000 0.074 0.000 0.813 199 A HN -0.584 7.418 8.150 -0.003 0.146 0.471 200 G N -3.673 104.937 108.800 -0.317 0.000 2.138 200 G HA2 -0.233 nan 3.960 nan 0.000 0.193 200 G HA3 -0.233 nan 3.960 nan 0.000 0.193 200 G C -0.721 173.748 174.900 -0.718 0.000 0.998 200 G CA -0.241 44.574 45.100 -0.474 0.000 0.668 200 G HN -0.495 7.492 8.290 -0.182 0.194 0.516 201 F N 0.578 120.380 119.950 -0.246 0.000 2.444 201 F HA 0.225 nan 4.527 nan 0.000 0.342 201 F C -0.883 174.762 175.800 -0.259 0.000 1.121 201 F CA -0.979 56.870 58.000 -0.253 0.000 0.997 201 F CB 1.859 40.680 39.000 -0.298 0.000 1.130 201 F HN -0.133 7.933 8.300 -0.227 0.098 0.454 202 H N 3.454 122.613 119.070 0.148 0.000 2.786 202 H HA 0.277 nan 4.556 nan 0.000 0.284 202 H C -1.304 174.131 175.328 0.178 0.000 1.104 202 H CA -0.336 55.810 56.048 0.163 0.000 1.339 202 H CB 0.012 29.825 29.762 0.084 0.000 1.427 202 H HN 0.386 8.802 8.280 0.226 0.000 0.497 203 L N 3.496 124.866 121.223 0.244 0.000 2.322 203 L HA 0.381 nan 4.340 nan 0.000 0.269 203 L C -0.212 176.776 176.870 0.198 0.000 1.012 203 L CA -1.413 53.492 54.840 0.109 0.000 0.815 203 L CB 1.951 43.871 42.059 -0.231 0.000 1.295 203 L HN 0.096 8.506 8.230 0.299 0.000 0.438 204 N N -0.134 118.649 118.700 0.139 0.000 2.381 204 N HA 0.090 nan 4.740 nan 0.000 0.254 204 N C 0.880 176.543 175.510 0.256 0.000 1.264 204 N CA -0.943 52.220 53.050 0.188 0.000 0.942 204 N CB 1.051 39.622 38.487 0.140 0.000 1.190 204 N HN 0.002 8.429 8.380 0.079 0.000 0.495 205 E N -0.741 119.603 120.200 0.240 0.000 2.204 205 E HA -0.438 nan 4.350 nan 0.000 0.195 205 E C 1.780 178.496 176.600 0.194 0.000 0.990 205 E CA 2.930 59.471 56.400 0.235 0.000 0.821 205 E CB -0.434 29.349 29.700 0.139 0.000 0.750 205 E HN 0.781 9.254 8.360 0.188 0.000 0.477 206 H N 1.059 120.180 119.070 0.085 0.000 2.357 206 H HA -0.155 nan 4.556 nan 0.000 0.301 206 H C 2.091 177.438 175.328 0.032 0.000 1.082 206 H CA 3.158 59.236 56.048 0.049 0.000 1.342 206 H CB 0.226 30.005 29.762 0.028 0.000 1.389 206 H HN 0.039 8.449 8.280 0.249 0.019 0.511 207 L N -1.220 119.956 121.223 -0.077 0.000 2.056 207 L HA -0.325 nan 4.340 nan 0.000 0.207 207 L C 1.983 178.738 176.870 -0.192 0.000 1.078 207 L CA 2.055 56.785 54.840 -0.182 0.000 0.749 207 L CB -1.097 40.867 42.059 -0.159 0.000 0.901 207 L HN -0.569 7.699 8.230 0.062 0.000 0.433 208 Y N -1.806 118.463 120.300 -0.051 0.000 2.224 208 Y HA -0.496 nan 4.550 nan 0.000 0.289 208 Y C 2.148 177.998 175.900 -0.083 0.000 1.146 208 Y CA 4.122 62.184 58.100 -0.064 0.000 1.182 208 Y CB -0.713 37.707 38.460 -0.066 0.000 0.983 208 Y HN -0.095 8.141 8.280 0.039 0.067 0.524 209 S N -0.388 115.339 115.700 0.045 0.000 2.402 209 S HA -0.324 nan 4.470 nan 0.000 0.229 209 S C 2.029 176.594 174.600 -0.058 0.000 1.021 209 S CA 3.425 61.619 58.200 -0.009 0.000 0.974 209 S CB -0.623 62.566 63.200 -0.019 0.000 0.800 209 S HN -0.138 8.177 8.310 0.033 0.015 0.484 210 M N 2.471 121.990 119.600 -0.135 0.000 2.156 210 M HA -0.322 nan 4.480 nan 0.000 0.264 210 M C 2.195 178.471 176.300 -0.040 0.000 1.067 210 M CA 4.150 59.376 55.300 -0.124 0.000 1.131 210 M CB 0.093 32.578 32.600 -0.191 0.000 1.368 210 M HN -0.761 7.307 8.290 -0.197 0.104 0.416 211 I N 0.062 120.630 120.570 -0.003 0.000 2.286 211 I HA -0.509 nan 4.170 nan 0.000 0.248 211 I C 1.829 178.034 176.117 0.147 0.000 1.115 211 I CA 4.340 65.710 61.300 0.117 0.000 1.392 211 I CB -0.246 37.797 38.000 0.071 0.000 1.065 211 I HN -0.105 8.076 8.210 -0.048 0.000 0.418 212 I N -0.474 120.140 120.570 0.072 0.000 2.315 212 I HA -0.573 nan 4.170 nan 0.000 0.248 212 I C 1.699 177.835 176.117 0.031 0.000 1.117 212 I CA 4.347 65.679 61.300 0.054 0.000 1.404 212 I CB -0.444 37.570 38.000 0.025 0.000 1.071 212 I HN -0.048 8.193 8.210 0.052 0.000 0.419 213 R N -1.180 119.321 120.500 0.001 0.000 2.092 213 R HA -0.285 nan 4.340 nan 0.000 0.231 213 R C 1.918 178.183 176.300 -0.057 0.000 1.119 213 R CA 3.304 59.389 56.100 -0.025 0.000 0.970 213 R CB -0.172 30.107 30.300 -0.036 0.000 0.864 213 R HN -0.462 7.723 8.270 -0.003 0.083 0.440 214 R N -2.030 118.418 120.500 -0.087 0.000 2.100 214 R HA -0.088 nan 4.340 nan 0.000 0.220 214 R C 1.439 177.511 176.300 -0.380 0.000 1.091 214 R CA 2.040 57.987 56.100 -0.255 0.000 0.986 214 R CB 0.386 30.479 30.300 -0.345 0.000 0.888 214 R HN -0.401 7.845 8.270 -0.041 0.000 0.444 215 Y N -5.166 115.119 120.300 -0.024 0.000 2.462 215 Y HA 0.184 nan 4.550 nan 0.000 0.253 215 Y C 0.208 176.108 175.900 0.001 0.000 1.095 215 Y CA 1.661 59.753 58.100 -0.012 0.000 1.283 215 Y CB 1.565 40.022 38.460 -0.006 0.000 1.138 215 Y HN 0.035 8.382 8.280 0.113 0.000 0.522 216 S N -1.539 114.236 115.700 0.125 0.000 2.783 216 S HA 0.017 nan 4.470 nan 0.000 0.205 216 S C 0.222 174.843 174.600 0.034 0.000 0.910 216 S CA 0.728 58.974 58.200 0.076 0.000 0.861 216 S CB 1.530 64.761 63.200 0.053 0.000 0.830 216 S HN -0.570 7.701 8.310 0.101 0.101 0.630 217 D N 1.892 122.302 120.400 0.017 0.000 3.060 217 D HA -0.255 nan 4.640 nan 0.000 0.209 217 D C -1.206 175.094 176.300 0.000 0.000 1.232 217 D CA 1.983 55.983 54.000 -0.000 0.000 0.841 217 D CB -0.473 40.317 40.800 -0.016 0.000 0.863 217 D HN 0.192 8.576 8.370 0.022 0.000 0.389 218 E N -1.030 119.171 120.200 0.002 0.000 2.628 218 E HA 0.112 nan 4.350 nan 0.000 0.275 218 E C -0.364 176.236 176.600 -0.000 0.000 1.118 218 E CA 0.425 56.826 56.400 0.002 0.000 1.989 218 E CB 0.703 30.408 29.700 0.007 0.000 2.738 218 E HN -0.155 8.280 8.360 0.002 -0.074 1.053 219 G N -1.023 107.777 108.800 -0.000 0.000 4.213 219 G HA2 0.215 nan 3.960 nan 0.000 0.274 219 G HA3 0.215 nan 3.960 nan 0.000 0.274 219 G C -0.126 174.768 174.900 -0.009 0.000 1.033 219 G CA -0.404 44.693 45.100 -0.005 0.000 0.822 219 G HN 0.088 8.379 8.290 0.002 0.000 0.432 220 G N -1.010 107.787 108.800 -0.005 0.000 2.136 220 G HA2 -0.335 nan 3.960 nan 0.000 0.242 220 G HA3 -0.335 nan 3.960 nan 0.000 0.242 220 G C -0.928 173.966 174.900 -0.009 0.000 0.989 220 G CA -0.001 45.094 45.100 -0.008 0.000 0.682 220 G HN 0.108 8.430 8.290 0.000 -0.031 0.522 221 N N -0.566 118.135 118.700 0.001 0.000 2.473 221 N HA 0.084 nan 4.740 nan 0.000 0.291 221 N C -1.492 174.040 175.510 0.037 0.000 1.083 221 N CA -0.128 52.924 53.050 0.004 0.000 0.951 221 N CB 1.604 40.092 38.487 0.003 0.000 1.164 221 N HN -0.778 7.667 8.380 0.005 -0.062 0.480 222 M N 4.065 123.696 119.600 0.053 0.000 2.181 222 M HA 0.271 nan 4.480 nan 0.000 0.323 222 M C -1.842 174.567 176.300 0.181 0.000 1.004 222 M CA -1.214 54.161 55.300 0.125 0.000 0.941 222 M CB 2.713 35.411 32.600 0.164 0.000 1.579 222 M HN 0.458 8.647 8.290 0.016 0.111 0.427 223 D N 6.250 126.759 120.400 0.182 0.000 2.414 223 D HA 0.109 nan 4.640 nan 0.000 0.251 223 D C 0.232 176.715 176.300 0.305 0.000 1.252 223 D CA -0.983 53.159 54.000 0.238 0.000 0.999 223 D CB 0.490 41.368 40.800 0.131 0.000 1.093 223 D HN 0.011 8.463 8.370 0.138 0.000 0.515 224 F N -0.166 119.798 119.950 0.024 0.000 2.095 224 F HA -0.414 nan 4.527 nan 0.000 0.298 224 F C 0.844 176.554 175.800 -0.151 0.000 1.104 224 F CA 4.266 62.086 58.000 -0.301 0.000 1.232 224 F CB 0.493 39.165 39.000 -0.546 0.000 0.987 224 F HN 0.236 8.713 8.300 0.296 0.000 0.475 225 D N -2.756 117.398 120.400 -0.409 0.000 2.144 225 D HA -0.401 nan 4.640 nan 0.000 0.200 225 D C 2.067 178.166 176.300 -0.335 0.000 0.978 225 D CA 3.251 56.724 54.000 -0.877 0.000 0.833 225 D CB -0.898 39.109 40.800 -1.320 0.000 0.961 225 D HN 0.345 8.584 8.370 -0.219 0.000 0.470 226 N N 0.340 118.971 118.700 -0.114 0.000 2.188 226 N HA -0.201 nan 4.740 nan 0.000 0.184 226 N C 1.938 177.439 175.510 -0.015 0.000 1.018 226 N CA 2.875 55.956 53.050 0.052 0.000 0.858 226 N CB -0.145 38.440 38.487 0.164 0.000 0.989 226 N HN -0.694 7.827 8.380 -0.092 -0.197 0.426 227 F N 2.247 122.112 119.950 -0.141 0.000 2.102 227 F HA -0.292 nan 4.527 nan 0.000 0.298 227 F C 1.461 177.093 175.800 -0.280 0.000 1.105 227 F CA 3.797 61.717 58.000 -0.133 0.000 1.239 227 F CB 0.406 39.465 39.000 0.098 0.000 0.991 227 F HN -0.316 8.016 8.300 0.182 0.077 0.474 228 I N -1.796 118.676 120.570 -0.164 0.000 2.179 228 I HA -0.505 nan 4.170 nan 0.000 0.242 228 I C 2.124 178.133 176.117 -0.179 0.000 1.088 228 I CA 1.964 63.156 61.300 -0.180 0.000 1.357 228 I CB -1.655 36.294 38.000 -0.085 0.000 1.051 228 I HN 0.002 8.101 8.210 -0.185 0.000 0.409 229 S N 0.258 115.901 115.700 -0.095 0.000 2.370 229 S HA -0.327 nan 4.470 nan 0.000 0.226 229 S C 2.241 176.691 174.600 -0.250 0.000 1.033 229 S CA 3.880 62.049 58.200 -0.051 0.000 1.011 229 S CB -0.309 62.930 63.200 0.065 0.000 0.852 229 S HN -0.199 8.070 8.310 -0.068 0.000 0.457 230 C N 1.626 120.587 119.300 -0.566 0.000 2.432 230 C HA -0.222 nan 4.460 nan 0.000 0.277 230 C C 1.813 176.334 174.990 -0.781 0.000 1.249 230 C CA 3.348 61.811 59.018 -0.924 0.000 1.725 230 C CB -1.733 25.230 27.740 -1.294 0.000 2.028 230 C HN -0.226 7.690 8.230 -0.524 0.000 0.477 231 L N -0.853 119.798 121.223 -0.953 0.000 2.093 231 L HA -0.374 nan 4.340 nan 0.000 0.208 231 L C 2.248 178.615 176.870 -0.838 0.000 1.085 231 L CA 3.355 57.426 54.840 -1.281 0.000 0.755 231 L CB -0.088 40.763 42.059 -2.014 0.000 0.904 231 L HN -0.259 7.417 8.230 -0.923 0.000 0.435 232 V N -0.362 119.314 119.914 -0.398 0.000 2.343 232 V HA -0.511 nan 4.120 nan 0.000 0.247 232 V C 2.042 178.105 176.094 -0.051 0.000 1.051 232 V CA 4.484 66.790 62.300 0.010 0.000 1.036 232 V CB -0.986 30.895 31.823 0.097 0.000 0.654 232 V HN 0.323 8.274 8.190 -0.398 0.000 0.451 233 R N -0.460 119.948 120.500 -0.153 0.000 2.075 233 R HA -0.279 nan 4.340 nan 0.000 0.232 233 R C 2.056 178.260 176.300 -0.161 0.000 1.126 233 R CA 3.311 59.340 56.100 -0.119 0.000 0.963 233 R CB -0.009 30.232 30.300 -0.098 0.000 0.858 233 R HN -0.612 7.528 8.270 -0.217 0.000 0.435 234 L N -0.974 120.051 121.223 -0.330 0.000 2.046 234 L HA -0.344 nan 4.340 nan 0.000 0.208 234 L C 1.295 178.094 176.870 -0.119 0.000 1.077 234 L CA 3.266 57.875 54.840 -0.384 0.000 0.747 234 L CB -0.359 41.192 42.059 -0.847 0.000 0.896 234 L HN 0.049 8.009 8.230 -0.449 0.000 0.432 235 D N -1.157 119.192 120.400 -0.085 0.000 2.117 235 D HA -0.358 nan 4.640 nan 0.000 0.197 235 D C 1.892 178.354 176.300 0.270 0.000 0.987 235 D CA 3.682 57.852 54.000 0.282 0.000 0.829 235 D CB -0.002 41.054 40.800 0.428 0.000 0.961 235 D HN -0.080 8.133 8.370 -0.262 0.000 0.460 236 A N -0.668 122.248 122.820 0.160 0.000 1.930 236 A HA -0.216 nan 4.320 nan 0.000 0.217 236 A C 2.457 180.102 177.584 0.101 0.000 1.175 236 A CA 3.100 55.212 52.037 0.125 0.000 0.627 236 A CB -0.485 18.558 19.000 0.072 0.000 0.815 236 A HN -0.326 7.814 8.150 0.101 0.070 0.443 237 M N -1.993 117.637 119.600 0.049 0.000 2.229 237 M HA -0.282 nan 4.480 nan 0.000 0.264 237 M C 2.479 178.802 176.300 0.037 0.000 1.063 237 M CA 1.706 57.004 55.300 -0.004 0.000 1.114 237 M CB -1.134 31.395 32.600 -0.118 0.000 1.387 237 M HN 0.090 8.390 8.290 0.017 0.000 0.420 238 F N -0.090 119.903 119.950 0.072 0.000 2.163 238 F HA -0.353 nan 4.527 nan 0.000 0.297 238 F C 1.924 177.818 175.800 0.156 0.000 1.094 238 F CA 4.668 62.739 58.000 0.119 0.000 1.290 238 F CB -0.431 38.666 39.000 0.160 0.000 1.017 238 F HN -0.257 8.215 8.300 0.287 0.000 0.483 239 R N -1.212 119.486 120.500 0.329 0.000 2.081 239 R HA -0.450 nan 4.340 nan 0.000 0.235 239 R C 2.155 178.551 176.300 0.161 0.000 1.131 239 R CA 3.597 59.821 56.100 0.207 0.000 0.960 239 R CB -0.336 30.047 30.300 0.138 0.000 0.856 239 R HN -0.083 8.391 8.270 0.339 0.000 0.436 240 A N -0.788 122.119 122.820 0.146 0.000 1.877 240 A HA -0.210 nan 4.320 nan 0.000 0.216 240 A C 1.909 179.566 177.584 0.122 0.000 1.186 240 A CA 2.884 54.984 52.037 0.104 0.000 0.620 240 A CB -0.754 18.293 19.000 0.079 0.000 0.822 240 A HN -0.026 8.214 8.150 0.151 0.000 0.443 241 F N -1.042 118.930 119.950 0.036 0.000 2.102 241 F HA -0.403 nan 4.527 nan 0.000 0.298 241 F C 1.476 177.312 175.800 0.061 0.000 1.105 241 F CA 3.341 61.362 58.000 0.036 0.000 1.239 241 F CB 0.415 39.413 39.000 -0.004 0.000 0.991 241 F HN -0.542 7.938 8.300 0.302 0.000 0.474 242 K N -2.903 117.697 120.400 0.334 0.000 2.209 242 K HA -0.423 nan 4.320 nan 0.000 0.204 242 K C 1.326 177.979 176.600 0.088 0.000 1.048 242 K CA 2.829 59.254 56.287 0.230 0.000 0.940 242 K CB -0.440 32.194 32.500 0.223 0.000 0.729 242 K HN -0.144 8.330 8.250 0.373 0.000 0.451 243 S N -2.876 112.857 115.700 0.054 0.000 2.383 243 S HA -0.150 nan 4.470 nan 0.000 0.227 243 S C 1.029 175.611 174.600 -0.030 0.000 1.026 243 S CA 2.547 60.755 58.200 0.013 0.000 0.981 243 S CB 0.177 63.385 63.200 0.014 0.000 0.818 243 S HN -0.570 7.661 8.310 0.082 0.128 0.472 244 L N -2.403 118.766 121.223 -0.089 0.000 2.446 244 L HA -0.027 nan 4.340 nan 0.000 0.219 244 L C 0.215 176.987 176.870 -0.163 0.000 1.116 244 L CA 0.669 55.428 54.840 -0.135 0.000 0.844 244 L CB 0.553 42.498 42.059 -0.190 0.000 0.970 244 L HN -0.923 7.244 8.230 -0.104 0.000 0.457 245 D N -0.473 119.822 120.400 -0.175 0.000 2.638 245 D HA 0.066 nan 4.640 nan 0.000 0.245 245 D C -1.422 174.874 176.300 -0.007 0.000 1.176 245 D CA -1.349 52.586 54.000 -0.109 0.000 0.996 245 D CB -0.910 39.826 40.800 -0.106 0.000 1.012 245 D HN -0.592 7.552 8.370 -0.150 0.136 0.515 246 K N 1.962 122.354 120.400 -0.013 0.000 2.402 246 K HA -0.184 nan 4.320 nan 0.000 0.285 246 K C -0.051 176.560 176.600 0.019 0.000 1.054 246 K CA 0.998 57.290 56.287 0.007 0.000 1.001 246 K CB 0.322 32.822 32.500 -0.001 0.000 0.946 246 K HN -0.363 7.823 8.250 -0.033 0.044 0.473 247 D N 3.146 123.565 120.400 0.031 0.000 3.729 247 D HA -0.264 nan 4.640 nan 0.000 0.242 247 D C -0.127 176.202 176.300 0.047 0.000 1.091 247 D CA 0.585 54.606 54.000 0.035 0.000 1.096 247 D CB 0.026 40.840 40.800 0.024 0.000 0.901 247 D HN 0.298 8.689 8.370 0.035 0.000 0.416 248 G N 0.425 109.266 108.800 0.069 0.000 2.904 248 G HA2 -0.338 nan 3.960 nan 0.000 0.316 248 G HA3 -0.338 nan 3.960 nan 0.000 0.316 248 G C -0.396 174.557 174.900 0.087 0.000 0.294 248 G CA 0.578 45.735 45.100 0.095 0.000 1.212 248 G HN 0.339 8.671 8.290 0.069 0.000 0.207 249 T N 5.332 119.945 114.554 0.099 0.000 2.990 249 T HA 0.103 nan 4.350 nan 0.000 0.250 249 T C 0.973 175.749 174.700 0.126 0.000 1.041 249 T CA -0.652 61.499 62.100 0.086 0.000 1.010 249 T CB 0.355 69.258 68.868 0.059 0.000 1.003 249 T HN -0.200 8.617 8.240 0.110 -0.511 0.499 250 G N 1.443 110.368 108.800 0.209 0.000 2.160 250 G HA2 -0.333 nan 3.960 nan 0.000 0.251 250 G HA3 -0.333 nan 3.960 nan 0.000 0.251 250 G C -1.669 173.457 174.900 0.378 0.000 1.008 250 G CA 0.296 45.568 45.100 0.287 0.000 0.724 250 G HN -0.101 8.680 8.290 0.219 -0.360 0.514 251 Q N -1.962 118.031 119.800 0.322 0.000 2.340 251 Q HA 0.255 nan 4.340 nan 0.000 0.276 251 Q C -2.022 173.979 176.000 0.001 0.000 1.048 251 Q CA -1.182 54.764 55.803 0.238 0.000 0.832 251 Q CB 3.027 31.838 28.738 0.122 0.000 1.373 251 Q HN -0.669 7.701 8.270 0.224 0.034 0.409 252 I N -1.421 119.092 120.570 -0.096 0.000 2.740 252 I HA 0.377 nan 4.170 nan 0.000 0.303 252 I C -1.664 174.405 176.117 -0.079 0.000 1.044 252 I CA -1.867 59.303 61.300 -0.216 0.000 1.064 252 I CB 1.634 39.364 38.000 -0.450 0.000 1.249 252 I HN -0.073 8.162 8.210 0.043 0.000 0.433 253 Q N 3.866 123.624 119.800 -0.070 0.000 2.331 253 Q HA 0.160 nan 4.340 nan 0.000 0.267 253 Q C -1.504 174.481 176.000 -0.026 0.000 1.006 253 Q CA -0.403 55.376 55.803 -0.041 0.000 0.818 253 Q CB 1.408 30.125 28.738 -0.035 0.000 1.276 253 Q HN 0.163 8.380 8.270 -0.090 0.000 0.450 254 V N 4.752 124.657 119.914 -0.016 0.000 2.971 254 V HA 0.431 nan 4.120 nan 0.000 0.309 254 V C -1.333 174.768 176.094 0.011 0.000 1.130 254 V CA -0.710 61.606 62.300 0.026 0.000 0.964 254 V CB 3.460 35.351 31.823 0.114 0.000 1.029 254 V HN 0.187 8.354 8.190 -0.039 0.000 0.427 255 N N 6.030 124.753 118.700 0.039 0.000 2.491 255 N HA 0.261 nan 4.740 nan 0.000 0.279 255 N C 0.695 176.254 175.510 0.082 0.000 1.236 255 N CA -0.979 52.088 53.050 0.028 0.000 0.982 255 N CB 1.318 39.819 38.487 0.023 0.000 1.194 255 N HN 0.090 8.817 8.380 0.052 -0.315 0.582 256 I N -0.505 120.106 120.570 0.068 0.000 2.286 256 I HA -0.360 nan 4.170 nan 0.000 0.248 256 I C 0.802 177.021 176.117 0.170 0.000 1.115 256 I CA 2.498 63.877 61.300 0.132 0.000 1.392 256 I CB 0.133 38.182 38.000 0.082 0.000 1.065 256 I HN 0.203 8.433 8.210 0.033 0.000 0.418 257 Q N -1.500 118.363 119.800 0.105 0.000 2.046 257 Q HA -0.369 nan 4.340 nan 0.000 0.200 257 Q C 2.871 178.926 176.000 0.092 0.000 0.975 257 Q CA 3.062 58.913 55.803 0.081 0.000 0.836 257 Q CB -0.940 27.826 28.738 0.047 0.000 0.896 257 Q HN -0.346 8.086 8.270 0.079 -0.115 0.428 258 E N 0.355 120.618 120.200 0.104 0.000 2.077 258 E HA -0.329 nan 4.350 nan 0.000 0.193 258 E C 2.113 178.804 176.600 0.152 0.000 0.989 258 E CA 2.673 59.135 56.400 0.102 0.000 0.800 258 E CB -0.324 29.432 29.700 0.093 0.000 0.746 258 E HN -0.196 8.568 8.360 0.098 -0.346 0.452 259 W N 0.197 121.500 121.300 0.004 0.000 2.335 259 W HA -0.373 nan 4.660 nan 0.000 0.311 259 W C 1.934 178.465 176.519 0.020 0.000 1.213 259 W CA 2.914 60.265 57.345 0.010 0.000 1.274 259 W CB 0.399 29.863 29.460 0.007 0.000 1.148 259 W HN -0.145 8.239 8.180 0.341 0.000 0.498 260 L N -3.082 118.171 121.223 0.050 0.000 2.093 260 L HA -0.528 nan 4.340 nan 0.000 0.208 260 L C 2.372 179.193 176.870 -0.081 0.000 1.085 260 L CA 2.980 57.778 54.840 -0.070 0.000 0.755 260 L CB -0.537 41.547 42.059 0.042 0.000 0.904 260 L HN -0.126 8.229 8.230 0.209 0.000 0.435 261 Q N -0.855 118.929 119.800 -0.025 0.000 2.119 261 Q HA -0.294 nan 4.340 nan 0.000 0.201 261 Q C 3.114 179.108 176.000 -0.010 0.000 0.972 261 Q CA 3.194 58.996 55.803 -0.002 0.000 0.847 261 Q CB -0.008 28.735 28.738 0.010 0.000 0.903 261 Q HN -0.434 7.764 8.270 0.012 0.080 0.433 262 L N -1.532 119.644 121.223 -0.077 0.000 2.109 262 L HA -0.246 nan 4.340 nan 0.000 0.207 262 L C 2.012 178.753 176.870 -0.214 0.000 1.086 262 L CA 2.702 57.474 54.840 -0.113 0.000 0.760 262 L CB 0.131 42.123 42.059 -0.110 0.000 0.910 262 L HN -0.023 8.162 8.230 -0.075 0.000 0.437 263 T N -5.818 108.503 114.554 -0.388 0.000 3.037 263 T HA 0.030 nan 4.350 nan 0.000 0.252 263 T C 1.519 176.080 174.700 -0.231 0.000 1.073 263 T CA 1.917 63.762 62.100 -0.424 0.000 1.091 263 T CB 0.838 69.224 68.868 -0.803 0.000 0.935 263 T HN -0.173 7.795 8.240 -0.454 0.000 0.488 264 M N -0.918 118.595 119.600 -0.145 0.000 2.545 264 M HA 0.115 nan 4.480 nan 0.000 0.264 264 M C 1.110 177.442 176.300 0.053 0.000 1.155 264 M CA 0.374 55.648 55.300 -0.043 0.000 1.162 264 M CB 0.476 33.066 32.600 -0.015 0.000 1.330 264 M HN -0.141 8.055 8.290 -0.157 0.000 0.479 265 Y N 2.701 122.957 120.300 -0.074 0.000 2.735 265 Y HA -0.082 nan 4.550 nan 0.000 0.354 265 Y C -1.690 174.188 175.900 -0.036 0.000 1.288 265 Y CA -0.276 57.800 58.100 -0.041 0.000 1.836 265 Y CB -1.741 36.702 38.460 -0.028 0.000 1.920 265 Y HN -0.626 7.724 8.280 0.116 0.000 0.438 266 S N 0.000 115.577 115.700 -0.205 0.000 2.498 266 S HA 0.000 nan 4.470 nan 0.000 0.327 266 S CA 0.000 58.079 58.200 -0.202 0.000 1.107 266 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 266 S HN 0.000 8.171 8.310 -0.124 0.064 0.517