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 1mzh_1_A DATA FIRST_RESID 101 DATA SEQUENCE MIDVRKYIDN AALKPHLSEK EIEEFVLKSE ELGIYAVCVN PYHVKLASSI DATA SEQUENCE AKKVKVCCVI GFPLGLNKTS VKVKEAVEAV RDGAQELDIV WNLSAFKSEK DATA SEQUENCE YDFVVEELKE IFRETPSAVH KVIVETPYLN EEEIKKAVEI CIEAGADFIK DATA SEQUENCE TSTGFAPRGT TLEEVRLIKS SAKGRIKVKA SGGIRDLETA ISMIEAGADR DATA SEQUENCE IGTSSGISIA EEFLKRHLIL EHHHH 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.448 176.300 0.246 0.000 1.140 101 M CA 0.000 55.452 55.300 0.254 0.000 0.988 101 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 102 I N 3.140 123.811 120.570 0.168 0.000 2.598 102 I HA 0.124 4.300 4.170 0.009 0.000 0.284 102 I C 0.732 176.815 176.117 -0.056 0.000 1.140 102 I CA 0.794 62.127 61.300 0.054 0.000 1.420 102 I CB 0.081 38.032 38.000 -0.081 0.000 1.387 102 I HN 0.178 nan 8.210 nan 0.000 0.553 103 D N 6.319 126.657 120.400 -0.102 0.000 2.508 103 D HA 0.018 4.664 4.640 0.009 0.000 0.224 103 D C 1.141 177.224 176.300 -0.361 0.000 1.171 103 D CA 0.181 53.917 54.000 -0.440 0.000 1.006 103 D CB 0.560 41.266 40.800 -0.155 0.000 1.073 103 D HN 0.367 nan 8.370 nan 0.000 0.513 104 V N 4.907 124.457 119.914 -0.608 0.000 2.568 104 V HA -0.279 3.847 4.120 0.009 0.000 0.253 104 V C 2.090 178.108 176.094 -0.126 0.000 1.072 104 V CA 1.821 63.945 62.300 -0.293 0.000 1.084 104 V CB -0.200 31.445 31.823 -0.295 0.000 0.676 104 V HN 0.516 nan 8.190 nan 0.000 0.469 105 R N 0.131 120.483 120.500 -0.248 0.000 2.105 105 R HA -0.191 4.155 4.340 0.009 0.000 0.239 105 R C 2.245 178.538 176.300 -0.011 0.000 1.135 105 R CA 1.835 57.871 56.100 -0.106 0.000 0.967 105 R CB -0.466 29.763 30.300 -0.118 0.000 0.861 105 R HN 0.485 nan 8.270 nan 0.000 0.442 106 K N -0.310 120.075 120.400 -0.024 0.000 2.362 106 K HA -0.110 4.215 4.320 0.009 0.000 0.200 106 K C 1.091 177.578 176.600 -0.188 0.000 1.046 106 K CA 1.031 57.275 56.287 -0.072 0.000 0.952 106 K CB 0.077 32.477 32.500 -0.166 0.000 0.753 106 K HN 0.274 nan 8.250 nan 0.000 0.466 107 Y N 0.464 120.686 120.300 -0.130 0.000 2.478 107 Y HA 0.189 4.745 4.550 0.009 0.000 0.261 107 Y C 0.796 176.656 175.900 -0.067 0.000 1.127 107 Y CA -0.312 57.715 58.100 -0.123 0.000 1.288 107 Y CB 0.358 38.756 38.460 -0.103 0.000 1.084 107 Y HN -0.126 nan 8.280 nan 0.000 0.530 108 I N 1.445 122.085 120.570 0.117 0.000 2.416 108 I HA 0.036 4.211 4.170 0.009 0.000 0.288 108 I C -0.694 175.478 176.117 0.092 0.000 1.051 108 I CA 0.141 61.490 61.300 0.082 0.000 1.375 108 I CB 0.582 38.607 38.000 0.042 0.000 1.407 108 I HN -0.037 nan 8.210 nan 0.000 0.516 109 D N 5.954 126.393 120.400 0.065 0.000 2.472 109 D HA 0.177 4.822 4.640 0.009 0.000 0.234 109 D C -0.118 176.223 176.300 0.068 0.000 1.088 109 D CA -0.201 53.831 54.000 0.054 0.000 0.882 109 D CB 0.599 41.403 40.800 0.007 0.000 1.037 109 D HN 0.405 nan 8.370 nan 0.000 0.520 110 N N 1.242 120.000 118.700 0.097 0.000 2.442 110 N HA 0.375 5.121 4.740 0.009 0.000 0.265 110 N C -0.725 174.989 175.510 0.341 0.000 1.138 110 N CA -0.378 52.792 53.050 0.199 0.000 0.956 110 N CB 0.652 39.191 38.487 0.087 0.000 1.067 110 N HN 0.291 nan 8.380 nan 0.000 0.474 111 A N 2.895 125.860 122.820 0.242 0.000 2.292 111 A HA 0.669 4.994 4.320 0.009 0.000 0.319 111 A C -0.389 177.067 177.584 -0.214 0.000 1.206 111 A CA -0.608 51.449 52.037 0.034 0.000 0.835 111 A CB 1.124 20.119 19.000 -0.009 0.000 1.164 111 A HN 0.707 nan 8.150 nan 0.000 0.505 112 A N 3.090 125.598 122.820 -0.521 0.000 3.030 112 A HA 0.560 4.885 4.320 0.009 0.000 0.335 112 A C 0.005 177.382 177.584 -0.346 0.000 1.089 112 A CA -0.265 51.318 52.037 -0.757 0.000 0.807 112 A CB -0.357 17.736 19.000 -1.512 0.000 1.099 112 A HN 0.767 nan 8.150 nan 0.000 0.474 113 L N 0.439 121.555 121.223 -0.179 0.000 2.693 113 L HA 0.183 4.529 4.340 0.009 0.000 0.235 113 L C 0.305 177.198 176.870 0.039 0.000 1.127 113 L CA -0.140 54.676 54.840 -0.040 0.000 0.914 113 L CB 0.074 42.142 42.059 0.014 0.000 1.193 113 L HN 0.271 nan 8.230 nan 0.000 0.502 114 K N 1.229 121.587 120.400 -0.070 0.000 2.416 114 K HA 0.121 4.447 4.320 0.009 0.000 0.283 114 K C -1.658 174.838 176.600 -0.174 0.000 1.037 114 K CA -1.524 54.678 56.287 -0.142 0.000 0.995 114 K CB 0.660 32.913 32.500 -0.413 0.000 0.938 114 K HN -0.195 nan 8.250 nan 0.000 0.475 115 P HA -0.145 nan 4.420 nan 0.000 0.218 115 P C 0.820 178.129 177.300 0.016 0.000 1.149 115 P CA 1.234 64.349 63.100 0.024 0.000 0.817 115 P CB -0.010 31.743 31.700 0.089 0.000 0.785 116 H N -2.045 117.066 119.070 0.069 0.000 2.556 116 H HA 0.090 4.652 4.556 0.010 0.000 0.268 116 H C 0.206 175.569 175.328 0.059 0.000 0.996 116 H CA -0.109 55.972 56.048 0.055 0.000 1.157 116 H CB -0.515 29.272 29.762 0.042 0.000 1.355 116 H HN 0.065 nan 8.280 nan 0.000 0.597 117 L N 3.239 124.365 121.223 -0.162 0.000 2.367 117 L HA 0.064 4.410 4.340 0.009 0.000 0.275 117 L C 0.773 177.671 176.870 0.047 0.000 1.129 117 L CA 0.001 54.796 54.840 -0.074 0.000 0.839 117 L CB 1.383 43.342 42.059 -0.167 0.000 1.133 117 L HN 0.343 nan 8.230 nan 0.000 0.453 118 S N 1.897 117.626 115.700 0.048 0.000 2.645 118 S HA 0.238 4.713 4.470 0.009 0.000 0.266 118 S C 0.932 175.552 174.600 0.033 0.000 1.258 118 S CA -0.515 57.731 58.200 0.078 0.000 0.990 118 S CB 0.651 63.889 63.200 0.064 0.000 0.967 118 S HN 0.651 nan 8.310 nan 0.000 0.556 119 E N 0.667 120.916 120.200 0.081 0.000 2.153 119 E HA -0.128 4.228 4.350 0.009 0.000 0.194 119 E C 1.911 178.486 176.600 -0.041 0.000 0.988 119 E CA 1.097 57.504 56.400 0.011 0.000 0.811 119 E CB -0.114 29.631 29.700 0.074 0.000 0.746 119 E HN 0.619 nan 8.360 nan 0.000 0.466 120 K N 0.791 121.189 120.400 -0.003 0.000 2.026 120 K HA -0.162 4.164 4.320 0.009 0.000 0.208 120 K C 2.044 178.638 176.600 -0.009 0.000 1.048 120 K CA 1.271 57.557 56.287 -0.002 0.000 0.929 120 K CB -0.037 32.472 32.500 0.015 0.000 0.713 120 K HN 0.122 nan 8.250 nan 0.000 0.439 121 E N 0.592 120.785 120.200 -0.011 0.000 2.110 121 E HA -0.178 4.177 4.350 0.009 0.000 0.193 121 E C 1.995 178.582 176.600 -0.021 0.000 0.988 121 E CA 0.830 57.228 56.400 -0.002 0.000 0.804 121 E CB -0.009 29.688 29.700 -0.005 0.000 0.745 121 E HN 0.198 nan 8.360 nan 0.000 0.458 122 I N 1.393 121.883 120.570 -0.133 0.000 2.179 122 I HA -0.249 3.927 4.170 0.009 0.000 0.242 122 I C 2.515 178.612 176.117 -0.034 0.000 1.088 122 I CA 1.387 62.567 61.300 -0.201 0.000 1.357 122 I CB -1.129 36.563 38.000 -0.515 0.000 1.051 122 I HN 0.214 nan 8.210 nan 0.000 0.409 123 E N 1.443 121.615 120.200 -0.047 0.000 2.049 123 E HA -0.270 4.086 4.350 0.009 0.000 0.198 123 E C 2.018 178.630 176.600 0.020 0.000 1.007 123 E CA 2.036 58.428 56.400 -0.014 0.000 0.809 123 E CB -0.027 29.661 29.700 -0.021 0.000 0.749 123 E HN 0.663 nan 8.360 nan 0.000 0.450 124 E N -0.271 119.948 120.200 0.031 0.000 2.204 124 E HA -0.195 4.160 4.350 0.009 0.000 0.194 124 E C 2.106 178.737 176.600 0.051 0.000 0.989 124 E CA 0.810 57.228 56.400 0.031 0.000 0.824 124 E CB -0.592 29.124 29.700 0.028 0.000 0.756 124 E HN 0.370 nan 8.360 nan 0.000 0.477 125 F N 2.406 122.321 119.950 -0.057 0.000 2.102 125 F HA -0.165 4.368 4.527 0.009 0.000 0.298 125 F C 2.111 177.877 175.800 -0.056 0.000 1.105 125 F CA 1.251 59.218 58.000 -0.055 0.000 1.239 125 F CB -0.037 38.921 39.000 -0.070 0.000 0.991 125 F HN -0.186 nan 8.300 nan 0.000 0.474 126 V N 0.887 120.882 119.914 0.134 0.000 2.427 126 V HA -0.292 3.833 4.120 0.009 0.000 0.248 126 V C 2.428 178.474 176.094 -0.081 0.000 1.051 126 V CA 1.847 64.160 62.300 0.021 0.000 1.048 126 V CB -0.747 31.107 31.823 0.052 0.000 0.666 126 V HN 0.390 nan 8.190 nan 0.000 0.456 127 L N -0.466 120.722 121.223 -0.059 0.000 2.017 127 L HA -0.189 4.157 4.340 0.009 0.000 0.208 127 L C 2.626 179.438 176.870 -0.098 0.000 1.073 127 L CA 1.774 56.575 54.840 -0.066 0.000 0.745 127 L CB -0.599 41.436 42.059 -0.041 0.000 0.894 127 L HN 0.264 nan 8.230 nan 0.000 0.432 128 K N -0.335 119.988 120.400 -0.128 0.000 2.032 128 K HA -0.138 4.188 4.320 0.009 0.000 0.209 128 K C 2.256 178.744 176.600 -0.185 0.000 1.048 128 K CA 1.734 57.933 56.287 -0.147 0.000 0.927 128 K CB -0.245 32.154 32.500 -0.168 0.000 0.712 128 K HN 0.161 nan 8.250 nan 0.000 0.441 129 S N 1.214 116.742 115.700 -0.287 0.000 2.370 129 S HA -0.208 4.267 4.470 0.009 0.000 0.226 129 S C 2.004 176.508 174.600 -0.159 0.000 1.033 129 S CA 1.657 59.694 58.200 -0.271 0.000 1.011 129 S CB -0.211 62.759 63.200 -0.382 0.000 0.852 129 S HN 0.355 nan 8.310 nan 0.000 0.457 130 E N 1.584 121.703 120.200 -0.135 0.000 2.077 130 E HA -0.191 4.164 4.350 0.009 0.000 0.193 130 E C 2.016 178.570 176.600 -0.077 0.000 0.989 130 E CA 1.506 57.848 56.400 -0.097 0.000 0.800 130 E CB -0.244 29.406 29.700 -0.083 0.000 0.746 130 E HN 0.621 nan 8.360 nan 0.000 0.452 131 E N -0.443 119.711 120.200 -0.076 0.000 2.110 131 E HA -0.156 4.200 4.350 0.009 0.000 0.193 131 E C 1.484 178.055 176.600 -0.049 0.000 0.988 131 E CA 0.867 57.233 56.400 -0.057 0.000 0.804 131 E CB -0.009 29.659 29.700 -0.055 0.000 0.745 131 E HN 0.286 nan 8.360 nan 0.000 0.458 132 L N 0.161 121.347 121.223 -0.061 0.000 2.599 132 L HA 0.090 4.435 4.340 0.009 0.000 0.230 132 L C 1.415 178.265 176.870 -0.035 0.000 1.141 132 L CA 1.308 56.122 54.840 -0.043 0.000 0.877 132 L CB -0.673 41.353 42.059 -0.055 0.000 1.009 132 L HN 0.477 nan 8.230 nan 0.000 0.447 133 G N 0.885 109.659 108.800 -0.044 0.000 2.160 133 G HA2 -0.300 3.665 3.960 0.009 0.000 0.251 133 G HA3 -0.300 3.665 3.960 0.009 0.000 0.251 133 G C 0.443 175.326 174.900 -0.029 0.000 1.008 133 G CA 0.017 45.097 45.100 -0.034 0.000 0.724 133 G HN 0.364 nan 8.290 nan 0.000 0.514 134 I N -0.129 120.414 120.570 -0.046 0.000 2.648 134 I HA 0.089 4.264 4.170 0.009 0.000 0.284 134 I C 1.800 177.916 176.117 -0.002 0.000 1.153 134 I CA -0.608 60.676 61.300 -0.027 0.000 1.426 134 I CB 0.466 38.424 38.000 -0.070 0.000 1.381 134 I HN 0.191 nan 8.210 nan 0.000 0.571 135 Y N 6.618 126.873 120.300 -0.075 0.000 2.128 135 Y HA -0.105 4.450 4.550 0.009 0.000 0.284 135 Y C 0.964 176.822 175.900 -0.070 0.000 1.154 135 Y CA 1.526 59.580 58.100 -0.077 0.000 1.149 135 Y CB 0.175 38.582 38.460 -0.089 0.000 0.976 135 Y HN 0.640 nan 8.280 nan 0.000 0.505 136 A N -1.064 121.716 122.820 -0.067 0.000 2.602 136 A HA 0.644 4.970 4.320 0.009 0.000 0.290 136 A C -1.597 175.969 177.584 -0.031 0.000 1.114 136 A CA -0.187 51.768 52.037 -0.137 0.000 0.683 136 A CB 0.986 19.915 19.000 -0.119 0.000 1.281 136 A HN 0.372 nan 8.150 nan 0.000 0.416 137 V N -2.654 117.250 119.914 -0.017 0.000 2.588 137 V HA 0.691 4.817 4.120 0.009 0.000 0.304 137 V C -0.521 175.598 176.094 0.042 0.000 1.042 137 V CA -0.814 61.541 62.300 0.092 0.000 0.877 137 V CB 0.647 32.563 31.823 0.156 0.000 0.996 137 V HN 0.976 nan 8.190 nan 0.000 0.425 138 C N 5.364 124.690 119.300 0.043 0.000 2.281 138 C HA 0.889 5.355 4.460 0.009 0.000 0.325 138 C C 0.384 175.317 174.990 -0.095 0.000 1.282 138 C CA -0.106 58.882 59.018 -0.050 0.000 1.640 138 C CB 0.386 28.077 27.740 -0.081 0.000 2.288 138 C HN 1.114 nan 8.230 nan 0.000 0.507 139 V N 2.661 122.517 119.914 -0.097 0.000 3.160 139 V HA 0.670 4.795 4.120 0.009 0.000 0.310 139 V C -0.609 175.441 176.094 -0.074 0.000 1.181 139 V CA -0.776 61.477 62.300 -0.079 0.000 1.047 139 V CB 1.643 33.465 31.823 -0.003 0.000 1.068 139 V HN 0.749 nan 8.190 nan 0.000 0.441 140 N N 2.209 120.905 118.700 -0.006 0.000 2.467 140 N HA 0.359 5.105 4.740 0.009 0.000 0.262 140 N C -1.746 173.767 175.510 0.006 0.000 1.234 140 N CA -1.074 51.966 53.050 -0.016 0.000 0.952 140 N CB 1.527 40.020 38.487 0.011 0.000 1.158 140 N HN 0.579 nan 8.380 nan 0.000 0.463 141 P HA -0.227 nan 4.420 nan 0.000 0.217 141 P C 1.329 178.647 177.300 0.031 0.000 1.151 141 P CA 1.565 64.679 63.100 0.023 0.000 0.849 141 P CB -0.042 31.679 31.700 0.035 0.000 0.787 142 Y N 0.260 120.475 120.300 -0.142 0.000 2.274 142 Y HA -0.199 4.356 4.550 0.009 0.000 0.290 142 Y C 2.178 177.978 175.900 -0.167 0.000 1.145 142 Y CA 1.574 59.556 58.100 -0.197 0.000 1.203 142 Y CB -0.422 37.841 38.460 -0.328 0.000 0.984 142 Y HN 0.045 nan 8.280 nan 0.000 0.533 143 H N -1.219 117.794 119.070 -0.097 0.000 2.539 143 H HA 0.088 4.650 4.556 0.009 0.000 0.269 143 H C 2.221 177.470 175.328 -0.132 0.000 0.980 143 H CA 0.727 56.666 56.048 -0.181 0.000 1.152 143 H CB -0.093 29.613 29.762 -0.093 0.000 1.407 143 H HN 0.311 nan 8.280 nan 0.000 0.564 144 V N 1.148 121.063 119.914 0.001 0.000 2.255 144 V HA -0.296 3.829 4.120 0.009 0.000 0.247 144 V C 2.640 178.715 176.094 -0.032 0.000 1.051 144 V CA 2.207 64.499 62.300 -0.013 0.000 1.018 144 V CB -0.305 31.510 31.823 -0.013 0.000 0.641 144 V HN 0.256 nan 8.190 nan 0.000 0.445 145 K N 0.341 120.710 120.400 -0.052 0.000 2.032 145 K HA -0.172 4.154 4.320 0.009 0.000 0.209 145 K C 2.121 178.688 176.600 -0.055 0.000 1.048 145 K CA 1.738 57.993 56.287 -0.054 0.000 0.927 145 K CB -0.559 31.902 32.500 -0.065 0.000 0.712 145 K HN 0.384 nan 8.250 nan 0.000 0.441 146 L N 0.058 121.238 121.223 -0.071 0.000 1.989 146 L HA -0.179 4.167 4.340 0.009 0.000 0.211 146 L C 2.317 179.160 176.870 -0.046 0.000 1.071 146 L CA 1.843 56.646 54.840 -0.062 0.000 0.749 146 L CB -0.720 41.295 42.059 -0.073 0.000 0.890 146 L HN 0.431 nan 8.230 nan 0.000 0.431 147 A N -0.179 122.618 122.820 -0.038 0.000 1.908 147 A HA -0.252 4.074 4.320 0.009 0.000 0.218 147 A C 2.410 179.974 177.584 -0.033 0.000 1.181 147 A CA 2.192 54.212 52.037 -0.028 0.000 0.627 147 A CB -0.848 18.143 19.000 -0.015 0.000 0.818 147 A HN 0.680 nan 8.150 nan 0.000 0.445 148 S N 0.298 115.977 115.700 -0.036 0.000 2.423 148 S HA -0.146 4.330 4.470 0.009 0.000 0.231 148 S C 2.022 176.599 174.600 -0.038 0.000 1.014 148 S CA 1.580 59.757 58.200 -0.039 0.000 0.965 148 S CB -0.771 62.407 63.200 -0.037 0.000 0.785 148 S HN 0.923 nan 8.310 nan 0.000 0.495 149 S N 1.793 117.472 115.700 -0.036 0.000 2.406 149 S HA 0.093 4.568 4.470 0.009 0.000 0.228 149 S C 1.806 176.387 174.600 -0.032 0.000 1.020 149 S CA 0.565 58.745 58.200 -0.033 0.000 0.965 149 S CB -0.531 62.650 63.200 -0.032 0.000 0.798 149 S HN 0.428 nan 8.310 nan 0.000 0.488 150 I N 2.526 123.076 120.570 -0.033 0.000 2.339 150 I HA 0.250 4.426 4.170 0.009 0.000 0.245 150 I C 1.736 177.830 176.117 -0.038 0.000 1.096 150 I CA 0.297 61.578 61.300 -0.032 0.000 1.408 150 I CB -2.015 35.968 38.000 -0.028 0.000 1.092 150 I HN 0.333 nan 8.210 nan 0.000 0.423 151 A N 2.017 124.811 122.820 -0.043 0.000 2.540 151 A HA 0.066 4.392 4.320 0.009 0.000 0.239 151 A C 1.141 178.690 177.584 -0.057 0.000 1.061 151 A CA 0.411 52.415 52.037 -0.056 0.000 0.758 151 A CB 0.383 19.345 19.000 -0.064 0.000 0.991 151 A HN 0.203 nan 8.150 nan 0.000 0.502 152 K N 1.779 122.141 120.400 -0.064 0.000 2.324 152 K HA 0.137 4.462 4.320 0.009 0.000 0.222 152 K C 1.682 178.239 176.600 -0.072 0.000 1.107 152 K CA 1.225 57.477 56.287 -0.059 0.000 0.873 152 K CB -0.366 32.104 32.500 -0.050 0.000 1.270 152 K HN 0.731 nan 8.250 nan 0.000 0.456 153 K N 1.192 121.543 120.400 -0.082 0.000 2.335 153 K HA 0.129 4.454 4.320 0.009 0.000 0.195 153 K C 0.359 176.865 176.600 -0.158 0.000 1.058 153 K CA 0.045 56.272 56.287 -0.100 0.000 0.988 153 K CB 0.688 33.141 32.500 -0.078 0.000 0.880 153 K HN -0.099 nan 8.250 nan 0.000 0.513 154 V N 3.663 123.483 119.914 -0.156 0.000 2.585 154 V HA 0.038 4.164 4.120 0.009 0.000 0.296 154 V C -0.461 175.491 176.094 -0.237 0.000 1.035 154 V CA -0.248 61.926 62.300 -0.210 0.000 1.084 154 V CB 0.615 32.349 31.823 -0.149 0.000 0.953 154 V HN 0.180 nan 8.190 nan 0.000 0.483 155 K N 5.197 125.375 120.400 -0.370 0.000 2.326 155 K HA 0.305 4.631 4.320 0.009 0.000 0.275 155 K C -0.554 175.938 176.600 -0.180 0.000 1.018 155 K CA -0.151 55.950 56.287 -0.309 0.000 0.962 155 K CB 1.349 33.577 32.500 -0.454 0.000 0.953 155 K HN 0.492 nan 8.250 nan 0.000 0.475 156 V N 2.818 122.657 119.914 -0.124 0.000 2.350 156 V HA 0.112 4.237 4.120 0.009 0.000 0.276 156 V C 0.039 176.091 176.094 -0.069 0.000 1.028 156 V CA -0.838 61.415 62.300 -0.078 0.000 0.860 156 V CB 1.250 33.038 31.823 -0.059 0.000 0.990 156 V HN 0.817 nan 8.190 nan 0.000 0.453 157 C N 6.535 125.799 119.300 -0.061 0.000 2.382 157 C HA 0.777 5.242 4.460 0.009 0.000 0.327 157 C C 0.108 175.063 174.990 -0.059 0.000 1.250 157 C CA -0.625 58.356 59.018 -0.061 0.000 1.707 157 C CB 0.369 28.066 27.740 -0.071 0.000 2.272 157 C HN 1.035 nan 8.230 nan 0.000 0.506 158 C N 6.836 126.106 119.300 -0.050 0.000 2.455 158 C HA 0.774 5.239 4.460 0.009 0.000 0.320 158 C C -0.098 174.855 174.990 -0.062 0.000 1.226 158 C CA -0.482 58.504 59.018 -0.052 0.000 1.569 158 C CB 0.482 28.211 27.740 -0.018 0.000 2.200 158 C HN 0.965 nan 8.230 nan 0.000 0.491 159 V N 6.068 125.905 119.914 -0.128 0.000 2.530 159 V HA 0.574 4.699 4.120 0.009 0.000 0.282 159 V C -0.264 175.841 176.094 0.020 0.000 1.048 159 V CA -0.151 62.064 62.300 -0.141 0.000 0.997 159 V CB 0.696 32.179 31.823 -0.566 0.000 0.987 159 V HN 0.646 nan 8.190 nan 0.000 0.477 160 I N 4.684 125.317 120.570 0.104 0.000 2.404 160 I HA 0.618 4.793 4.170 0.009 0.000 0.293 160 I C 1.191 177.408 176.117 0.168 0.000 0.992 160 I CA 0.243 61.618 61.300 0.124 0.000 1.149 160 I CB 0.529 38.598 38.000 0.115 0.000 1.315 160 I HN 1.055 nan 8.210 nan 0.000 0.446 161 G N 5.190 114.073 108.800 0.139 0.000 2.283 161 G HA2 -0.313 3.653 3.960 0.009 0.000 0.280 161 G HA3 -0.313 3.653 3.960 0.009 0.000 0.280 161 G C -0.114 174.870 174.900 0.139 0.000 1.029 161 G CA 0.113 45.284 45.100 0.118 0.000 0.840 161 G HN 0.527 nan 8.290 nan 0.000 0.505 162 F N 1.080 121.023 119.950 -0.012 0.000 2.385 162 F HA 0.628 5.161 4.527 0.009 0.000 0.336 162 F C -0.424 175.288 175.800 -0.147 0.000 1.100 162 F CA -1.771 56.197 58.000 -0.052 0.000 1.116 162 F CB 1.627 40.615 39.000 -0.021 0.000 1.166 162 F HN -0.035 nan 8.300 nan 0.000 0.511 163 P HA 0.107 nan 4.420 nan 0.000 0.268 163 P C 1.207 178.173 177.300 -0.558 0.000 1.248 163 P CA 0.540 62.834 63.100 -1.343 0.000 0.851 163 P CB 0.529 30.984 31.700 -2.074 0.000 1.238 164 L N -0.471 120.540 121.223 -0.353 0.000 2.217 164 L HA 0.117 4.463 4.340 0.009 0.000 0.211 164 L C 1.764 178.613 176.870 -0.035 0.000 1.107 164 L CA 1.160 55.904 54.840 -0.160 0.000 0.783 164 L CB -1.313 40.663 42.059 -0.138 0.000 0.919 164 L HN 0.106 nan 8.230 nan 0.000 0.442 165 G N 0.663 109.461 108.800 -0.002 0.000 2.168 165 G HA2 -0.297 3.669 3.960 0.009 0.000 0.257 165 G HA3 -0.297 3.669 3.960 0.009 0.000 0.257 165 G C 0.572 175.513 174.900 0.068 0.000 0.997 165 G CA 0.290 45.438 45.100 0.081 0.000 0.708 165 G HN 0.364 nan 8.290 nan 0.000 0.520 166 L N 0.357 121.596 121.223 0.026 0.000 2.928 166 L HA 0.255 4.600 4.340 0.009 0.000 0.246 166 L C 0.732 177.616 176.870 0.024 0.000 1.239 166 L CA -0.482 54.370 54.840 0.021 0.000 1.035 166 L CB -0.295 41.758 42.059 -0.010 0.000 1.360 166 L HN 0.213 nan 8.230 nan 0.000 0.529 167 N N 1.042 119.765 118.700 0.038 0.000 2.493 167 N HA 0.241 4.987 4.740 0.009 0.000 0.275 167 N C -0.175 175.370 175.510 0.058 0.000 1.186 167 N CA -0.506 52.566 53.050 0.037 0.000 0.978 167 N CB 1.321 39.829 38.487 0.037 0.000 1.184 167 N HN 0.120 nan 8.380 nan 0.000 0.487 168 K N 0.435 120.866 120.400 0.051 0.000 2.319 168 K HA 0.033 4.358 4.320 0.009 0.000 0.265 168 K C 1.190 177.831 176.600 0.069 0.000 1.000 168 K CA 0.009 56.340 56.287 0.073 0.000 0.943 168 K CB 0.460 32.990 32.500 0.051 0.000 0.950 168 K HN 0.465 nan 8.250 nan 0.000 0.485 169 T N 0.751 115.356 114.554 0.084 0.000 2.665 169 T HA -0.211 4.145 4.350 0.009 0.000 0.268 169 T C 2.081 176.785 174.700 0.008 0.000 1.035 169 T CA 2.147 64.257 62.100 0.016 0.000 1.151 169 T CB -0.275 68.573 68.868 -0.033 0.000 0.862 169 T HN 0.796 nan 8.240 nan 0.000 0.438 170 S N 1.246 116.959 115.700 0.020 0.000 2.383 170 S HA -0.120 4.356 4.470 0.009 0.000 0.229 170 S C 2.151 176.762 174.600 0.018 0.000 1.030 170 S CA 1.283 59.493 58.200 0.015 0.000 1.002 170 S CB -0.980 62.232 63.200 0.019 0.000 0.829 170 S HN 0.328 nan 8.310 nan 0.000 0.467 171 V N 2.223 122.152 119.914 0.024 0.000 2.453 171 V HA -0.089 4.037 4.120 0.009 0.000 0.247 171 V C 2.686 178.798 176.094 0.030 0.000 1.048 171 V CA 1.835 64.150 62.300 0.026 0.000 1.049 171 V CB -0.642 31.197 31.823 0.026 0.000 0.672 171 V HN 0.498 nan 8.190 nan 0.000 0.457 172 K N -0.236 120.183 120.400 0.032 0.000 2.097 172 K HA -0.112 4.214 4.320 0.009 0.000 0.206 172 K C 2.092 178.713 176.600 0.034 0.000 1.049 172 K CA 1.246 57.556 56.287 0.038 0.000 0.933 172 K CB -0.351 32.171 32.500 0.036 0.000 0.717 172 K HN 0.322 nan 8.250 nan 0.000 0.442 173 V N 1.963 121.888 119.914 0.019 0.000 2.295 173 V HA -0.264 3.861 4.120 0.009 0.000 0.246 173 V C 2.394 178.506 176.094 0.030 0.000 1.049 173 V CA 1.719 64.031 62.300 0.019 0.000 1.024 173 V CB -0.385 31.440 31.823 0.004 0.000 0.648 173 V HN 0.336 nan 8.190 nan 0.000 0.447 174 K N 0.065 120.481 120.400 0.027 0.000 2.057 174 K HA -0.272 4.054 4.320 0.009 0.000 0.207 174 K C 2.209 178.830 176.600 0.034 0.000 1.049 174 K CA 2.125 58.428 56.287 0.028 0.000 0.931 174 K CB -0.131 32.383 32.500 0.023 0.000 0.714 174 K HN 0.579 nan 8.250 nan 0.000 0.440 175 E N -0.274 119.948 120.200 0.038 0.000 2.072 175 E HA -0.169 4.187 4.350 0.009 0.000 0.191 175 E C 1.746 178.376 176.600 0.050 0.000 0.985 175 E CA 1.006 57.432 56.400 0.043 0.000 0.801 175 E CB -0.096 29.633 29.700 0.047 0.000 0.750 175 E HN 0.434 nan 8.360 nan 0.000 0.452 176 A N 0.361 123.216 122.820 0.059 0.000 1.873 176 A HA -0.128 4.198 4.320 0.009 0.000 0.215 176 A C 2.405 180.030 177.584 0.068 0.000 1.186 176 A CA 1.405 53.487 52.037 0.076 0.000 0.616 176 A CB -0.720 18.336 19.000 0.093 0.000 0.823 176 A HN 0.218 nan 8.150 nan 0.000 0.442 177 V N 0.408 120.356 119.914 0.057 0.000 2.287 177 V HA -0.272 3.854 4.120 0.009 0.000 0.248 177 V C 2.433 178.550 176.094 0.038 0.000 1.053 177 V CA 2.298 64.627 62.300 0.049 0.000 1.027 177 V CB -0.833 31.014 31.823 0.040 0.000 0.646 177 V HN 0.616 nan 8.190 nan 0.000 0.447 178 E N -0.006 120.214 120.200 0.034 0.000 2.204 178 E HA -0.157 4.199 4.350 0.009 0.000 0.194 178 E C 2.298 178.913 176.600 0.024 0.000 0.989 178 E CA 1.143 57.559 56.400 0.027 0.000 0.824 178 E CB -0.240 29.476 29.700 0.027 0.000 0.756 178 E HN 0.615 nan 8.360 nan 0.000 0.477 179 A N 1.102 123.940 122.820 0.029 0.000 1.877 179 A HA -0.133 4.192 4.320 0.009 0.000 0.216 179 A C 2.521 180.115 177.584 0.017 0.000 1.186 179 A CA 1.109 53.160 52.037 0.023 0.000 0.620 179 A CB -0.642 18.376 19.000 0.031 0.000 0.822 179 A HN 0.106 nan 8.150 nan 0.000 0.443 180 V N -0.070 119.860 119.914 0.026 0.000 2.343 180 V HA -0.230 3.896 4.120 0.009 0.000 0.247 180 V C 2.613 178.713 176.094 0.010 0.000 1.051 180 V CA 2.216 64.527 62.300 0.019 0.000 1.036 180 V CB -0.779 31.065 31.823 0.034 0.000 0.654 180 V HN 0.628 nan 8.190 nan 0.000 0.451 181 R N -0.114 120.394 120.500 0.014 0.000 2.193 181 R HA -0.148 4.197 4.340 0.009 0.000 0.229 181 R C 1.420 177.720 176.300 0.000 0.000 1.110 181 R CA 1.381 57.485 56.100 0.008 0.000 0.988 181 R CB -0.115 30.192 30.300 0.012 0.000 0.871 181 R HN 0.480 nan 8.270 nan 0.000 0.458 182 D N -1.438 118.961 120.400 -0.001 0.000 2.339 182 D HA 0.118 4.763 4.640 0.009 0.000 0.217 182 D C 0.768 177.058 176.300 -0.017 0.000 1.050 182 D CA 0.968 54.961 54.000 -0.011 0.000 0.856 182 D CB 1.029 41.822 40.800 -0.012 0.000 0.922 182 D HN 0.482 nan 8.370 nan 0.000 0.518 183 G N 0.066 108.858 108.800 -0.015 0.000 2.175 183 G HA2 -0.124 3.841 3.960 0.009 0.000 0.182 183 G HA3 -0.124 3.841 3.960 0.009 0.000 0.182 183 G C 0.464 175.348 174.900 -0.027 0.000 1.003 183 G CA -0.081 45.005 45.100 -0.023 0.000 0.666 183 G HN 0.500 nan 8.290 nan 0.000 0.506 184 A N 0.014 122.822 122.820 -0.019 0.000 2.454 184 A HA 0.641 4.966 4.320 0.009 0.000 0.260 184 A C 1.077 178.643 177.584 -0.031 0.000 1.106 184 A CA 1.043 53.066 52.037 -0.024 0.000 0.780 184 A CB 0.330 19.325 19.000 -0.009 0.000 1.044 184 A HN 0.499 nan 8.150 nan 0.000 0.498 185 Q N 0.731 120.502 119.800 -0.049 0.000 2.378 185 Q HA 0.103 4.448 4.340 0.009 0.000 0.216 185 Q C -0.267 175.691 176.000 -0.069 0.000 0.892 185 Q CA 0.691 56.458 55.803 -0.060 0.000 0.931 185 Q CB 0.547 29.240 28.738 -0.075 0.000 1.086 185 Q HN 0.867 nan 8.270 nan 0.000 0.528 186 E N 0.452 120.614 120.200 -0.062 0.000 2.340 186 E HA 0.508 4.864 4.350 0.009 0.000 0.273 186 E C -1.320 175.260 176.600 -0.033 0.000 0.891 186 E CA -0.535 55.825 56.400 -0.068 0.000 0.757 186 E CB 2.431 32.082 29.700 -0.081 0.000 1.231 186 E HN -0.009 nan 8.360 nan 0.000 0.439 187 L N 1.954 123.176 121.223 -0.001 0.000 2.406 187 L HA 0.396 4.741 4.340 0.009 0.000 0.272 187 L C -1.171 175.738 176.870 0.064 0.000 0.980 187 L CA -0.901 53.974 54.840 0.059 0.000 0.831 187 L CB 1.749 43.903 42.059 0.158 0.000 1.253 187 L HN 0.391 nan 8.230 nan 0.000 0.406 188 D N 4.436 124.858 120.400 0.037 0.000 2.467 188 D HA 0.444 5.090 4.640 0.009 0.000 0.220 188 D C -0.276 176.094 176.300 0.117 0.000 1.103 188 D CA 0.043 54.073 54.000 0.050 0.000 0.886 188 D CB 1.060 41.856 40.800 -0.007 0.000 1.025 188 D HN 0.225 nan 8.370 nan 0.000 0.514 189 I N 1.702 122.370 120.570 0.163 0.000 2.331 189 I HA 0.162 4.337 4.170 0.009 0.000 0.292 189 I C 0.095 176.329 176.117 0.194 0.000 0.998 189 I CA -0.901 60.514 61.300 0.193 0.000 1.267 189 I CB 1.472 39.613 38.000 0.234 0.000 1.386 189 I HN -0.035 nan 8.210 nan 0.000 0.476 190 V N 6.551 126.593 119.914 0.213 0.000 2.427 190 V HA 0.066 4.191 4.120 0.009 0.000 0.268 190 V C 0.083 176.361 176.094 0.307 0.000 1.046 190 V CA -0.537 61.898 62.300 0.225 0.000 0.970 190 V CB -0.058 31.881 31.823 0.193 0.000 1.001 190 V HN 0.737 nan 8.190 nan 0.000 0.476 191 W N 4.976 126.318 121.300 0.069 0.000 1.924 191 W HA 0.212 4.877 4.660 0.007 0.000 0.363 191 W C 0.252 176.816 176.519 0.076 0.000 1.435 191 W CA -1.368 56.009 57.345 0.054 0.000 1.497 191 W CB -0.243 29.244 29.460 0.046 0.000 1.263 191 W HN 0.480 nan 8.180 nan 0.000 0.667 192 N N 2.166 120.905 118.700 0.065 0.000 2.602 192 N HA 0.044 4.790 4.740 0.009 0.000 0.238 192 N C 0.691 175.992 175.510 -0.349 0.000 1.084 192 N CA -0.290 52.743 53.050 -0.028 0.000 0.952 192 N CB 0.425 39.013 38.487 0.168 0.000 1.244 192 N HN 0.532 nan 8.380 nan 0.000 0.512 193 L N 3.318 124.370 121.223 -0.285 0.000 2.131 193 L HA -0.064 4.282 4.340 0.009 0.000 0.210 193 L C 2.162 178.988 176.870 -0.074 0.000 1.092 193 L CA 1.582 56.281 54.840 -0.234 0.000 0.759 193 L CB -0.721 41.422 42.059 0.140 0.000 0.903 193 L HN 0.509 nan 8.230 nan 0.000 0.435 194 S N -0.943 114.716 115.700 -0.068 0.000 2.368 194 S HA -0.141 4.335 4.470 0.009 0.000 0.224 194 S C 2.154 176.688 174.600 -0.110 0.000 1.029 194 S CA 1.134 59.289 58.200 -0.074 0.000 0.988 194 S CB -0.356 62.795 63.200 -0.082 0.000 0.838 194 S HN 0.630 nan 8.310 nan 0.000 0.462 195 A N 0.493 123.241 122.820 -0.120 0.000 1.930 195 A HA 0.022 4.347 4.320 0.009 0.000 0.217 195 A C 1.966 179.458 177.584 -0.153 0.000 1.175 195 A CA 1.501 53.445 52.037 -0.154 0.000 0.627 195 A CB -1.040 17.936 19.000 -0.039 0.000 0.815 195 A HN 0.683 nan 8.150 nan 0.000 0.443 196 F N 0.779 120.553 119.950 -0.294 0.000 2.102 196 F HA -0.154 4.377 4.527 0.008 0.000 0.298 196 F C 2.050 177.775 175.800 -0.126 0.000 1.105 196 F CA 2.057 59.896 58.000 -0.268 0.000 1.239 196 F CB 0.014 38.632 39.000 -0.636 0.000 0.991 196 F HN 0.002 nan 8.300 nan 0.000 0.474 197 K N 0.070 120.425 120.400 -0.075 0.000 2.283 197 K HA -0.023 4.303 4.320 0.009 0.000 0.202 197 K C 1.934 178.409 176.600 -0.208 0.000 1.048 197 K CA 1.120 57.348 56.287 -0.098 0.000 0.948 197 K CB -0.546 31.965 32.500 0.019 0.000 0.742 197 K HN 0.233 nan 8.250 nan 0.000 0.458 198 S N 0.507 116.059 115.700 -0.247 0.000 2.593 198 S HA 0.031 4.506 4.470 0.009 0.000 0.217 198 S C -0.047 174.325 174.600 -0.380 0.000 0.966 198 S CA -0.012 58.032 58.200 -0.260 0.000 0.914 198 S CB 0.098 63.159 63.200 -0.231 0.000 0.776 198 S HN 0.286 nan 8.310 nan 0.000 0.523 199 E N 0.145 119.989 120.200 -0.592 0.000 3.181 199 E HA -0.179 4.177 4.350 0.009 0.000 0.293 199 E C -0.392 175.571 176.600 -1.061 0.000 0.936 199 E CA 0.487 56.243 56.400 -1.074 0.000 0.975 199 E CB -1.248 28.042 29.700 -0.683 0.000 1.496 199 E HN 0.421 nan 8.360 nan 0.000 0.429 200 K N 0.763 120.795 120.400 -0.613 0.000 2.751 200 K HA 0.089 4.415 4.320 0.009 0.000 0.252 200 K C 0.346 176.870 176.600 -0.127 0.000 1.277 200 K CA -0.216 55.885 56.287 -0.311 0.000 1.226 200 K CB 0.037 32.416 32.500 -0.200 0.000 1.658 200 K HN 0.167 nan 8.250 nan 0.000 0.303 201 Y N 0.795 121.085 120.300 -0.017 0.000 2.128 201 Y HA -0.279 4.275 4.550 0.008 0.000 0.284 201 Y C 1.781 177.722 175.900 0.069 0.000 1.154 201 Y CA 0.989 59.111 58.100 0.035 0.000 1.149 201 Y CB -0.364 38.111 38.460 0.024 0.000 0.976 201 Y HN 0.385 nan 8.280 nan 0.000 0.505 202 D N -0.536 119.980 120.400 0.193 0.000 2.123 202 D HA -0.218 4.427 4.640 0.009 0.000 0.196 202 D C 2.135 178.497 176.300 0.102 0.000 0.992 202 D CA 1.416 55.491 54.000 0.126 0.000 0.833 202 D CB -0.801 40.053 40.800 0.091 0.000 0.954 202 D HN 0.364 nan 8.370 nan 0.000 0.455 203 F N 1.809 121.753 119.950 -0.010 0.000 2.126 203 F HA -0.230 4.303 4.527 0.010 0.000 0.299 203 F C 2.177 177.965 175.800 -0.019 0.000 1.096 203 F CA 1.075 59.057 58.000 -0.030 0.000 1.255 203 F CB -0.233 38.731 39.000 -0.061 0.000 0.997 203 F HN -0.228 nan 8.300 nan 0.000 0.479 204 V N -0.119 119.829 119.914 0.058 0.000 2.295 204 V HA -0.304 3.822 4.120 0.009 0.000 0.246 204 V C 2.411 178.464 176.094 -0.069 0.000 1.049 204 V CA 1.745 64.035 62.300 -0.017 0.000 1.024 204 V CB -0.943 30.955 31.823 0.126 0.000 0.648 204 V HN 0.306 nan 8.190 nan 0.000 0.447 205 V N -0.180 119.738 119.914 0.006 0.000 2.295 205 V HA -0.204 3.921 4.120 0.009 0.000 0.246 205 V C 2.619 178.628 176.094 -0.142 0.000 1.049 205 V CA 1.881 64.167 62.300 -0.023 0.000 1.024 205 V CB -0.685 31.161 31.823 0.038 0.000 0.648 205 V HN 0.531 nan 8.190 nan 0.000 0.447 206 E N -0.018 120.086 120.200 -0.160 0.000 2.110 206 E HA -0.243 4.113 4.350 0.009 0.000 0.193 206 E C 2.168 178.586 176.600 -0.303 0.000 0.988 206 E CA 1.383 57.664 56.400 -0.197 0.000 0.804 206 E CB -0.245 29.369 29.700 -0.145 0.000 0.745 206 E HN 0.796 nan 8.360 nan 0.000 0.458 207 E N 0.756 120.688 120.200 -0.446 0.000 2.077 207 E HA -0.158 4.198 4.350 0.009 0.000 0.193 207 E C 2.228 178.599 176.600 -0.382 0.000 0.989 207 E CA 0.744 56.871 56.400 -0.454 0.000 0.800 207 E CB -0.047 29.294 29.700 -0.598 0.000 0.746 207 E HN 0.172 nan 8.360 nan 0.000 0.452 208 L N 0.489 121.453 121.223 -0.432 0.000 2.027 208 L HA -0.163 4.182 4.340 0.009 0.000 0.206 208 L C 2.674 178.880 176.870 -1.107 0.000 1.074 208 L CA 1.378 55.758 54.840 -0.767 0.000 0.745 208 L CB -0.363 41.306 42.059 -0.651 0.000 0.898 208 L HN 0.058 nan 8.230 nan 0.000 0.433 209 K N -0.048 119.975 120.400 -0.627 0.000 2.063 209 K HA -0.254 4.072 4.320 0.009 0.000 0.208 209 K C 2.063 178.520 176.600 -0.238 0.000 1.048 209 K CA 1.690 57.756 56.287 -0.368 0.000 0.928 209 K CB -0.135 32.269 32.500 -0.161 0.000 0.713 209 K HN 0.309 nan 8.250 nan 0.000 0.442 210 E N 1.109 121.172 120.200 -0.228 0.000 2.051 210 E HA -0.179 4.177 4.350 0.009 0.000 0.192 210 E C 1.970 178.508 176.600 -0.103 0.000 0.991 210 E CA 1.012 57.333 56.400 -0.131 0.000 0.799 210 E CB 0.001 29.624 29.700 -0.127 0.000 0.748 210 E HN 0.234 nan 8.360 nan 0.000 0.449 211 I N 0.511 120.981 120.570 -0.168 0.000 2.226 211 I HA -0.257 3.918 4.170 0.009 0.000 0.245 211 I C 2.033 178.177 176.117 0.046 0.000 1.100 211 I CA 0.754 62.014 61.300 -0.066 0.000 1.374 211 I CB -0.319 37.633 38.000 -0.079 0.000 1.057 211 I HN 0.154 nan 8.210 nan 0.000 0.413 212 F N 1.597 121.385 119.950 -0.269 0.000 2.102 212 F HA -0.175 4.356 4.527 0.007 0.000 0.298 212 F C 2.735 178.483 175.800 -0.088 0.000 1.105 212 F CA 1.449 59.178 58.000 -0.452 0.000 1.239 212 F CB -1.306 37.452 39.000 -0.405 0.000 0.991 212 F HN 0.175 nan 8.300 nan 0.000 0.474 213 R N 0.375 120.967 120.500 0.154 0.000 2.193 213 R HA -0.096 4.249 4.340 0.009 0.000 0.229 213 R C 1.133 177.490 176.300 0.095 0.000 1.110 213 R CA 1.392 57.563 56.100 0.117 0.000 0.988 213 R CB -0.578 29.763 30.300 0.068 0.000 0.871 213 R HN 0.149 nan 8.270 nan 0.000 0.458 214 E N 1.158 121.409 120.200 0.084 0.000 2.478 214 E HA -0.009 4.347 4.350 0.009 0.000 0.194 214 E C 0.244 176.903 176.600 0.099 0.000 1.045 214 E CA 0.950 57.393 56.400 0.072 0.000 0.868 214 E CB 1.048 30.777 29.700 0.047 0.000 0.885 214 E HN 0.529 nan 8.360 nan 0.000 0.505 215 T N -2.238 112.410 114.554 0.156 0.000 3.658 215 T HA 0.313 4.669 4.350 0.009 0.000 0.245 215 T C -2.499 172.366 174.700 0.274 0.000 1.292 215 T CA -1.533 60.689 62.100 0.203 0.000 1.598 215 T CB 1.225 70.244 68.868 0.252 0.000 0.861 215 T HN -0.250 nan 8.240 nan 0.000 0.663 216 P HA -0.105 nan 4.420 nan 0.000 0.220 216 P C 1.832 179.150 177.300 0.029 0.000 1.148 216 P CA 0.981 64.161 63.100 0.133 0.000 0.803 216 P CB 0.054 31.806 31.700 0.086 0.000 0.782 217 S N -1.772 113.935 115.700 0.013 0.000 2.522 217 S HA 0.223 4.699 4.470 0.009 0.000 0.227 217 S C 1.026 175.568 174.600 -0.096 0.000 0.986 217 S CA 0.035 58.214 58.200 -0.035 0.000 0.929 217 S CB -0.674 62.518 63.200 -0.012 0.000 0.769 217 S HN 0.076 nan 8.310 nan 0.000 0.529 218 A N 1.338 124.066 122.820 -0.154 0.000 2.306 218 A HA 0.702 5.027 4.320 0.009 0.000 0.330 218 A C -0.099 177.166 177.584 -0.532 0.000 1.146 218 A CA -0.681 51.216 52.037 -0.233 0.000 0.827 218 A CB 1.043 19.984 19.000 -0.099 0.000 1.178 218 A HN 0.263 nan 8.150 nan 0.000 0.490 219 V N 2.338 122.057 119.914 -0.324 0.000 2.572 219 V HA 0.120 4.246 4.120 0.009 0.000 0.291 219 V C -0.104 175.796 176.094 -0.322 0.000 1.039 219 V CA 0.336 62.463 62.300 -0.289 0.000 1.055 219 V CB 0.003 31.782 31.823 -0.074 0.000 0.969 219 V HN 0.869 nan 8.190 nan 0.000 0.482 220 H N 4.108 123.078 119.070 -0.166 0.000 2.504 220 H HA 0.509 5.070 4.556 0.009 0.000 0.322 220 H C -0.335 174.937 175.328 -0.093 0.000 1.055 220 H CA -0.671 55.204 56.048 -0.288 0.000 1.231 220 H CB 0.992 30.161 29.762 -0.988 0.000 1.417 220 H HN 0.522 nan 8.280 nan 0.000 0.472 221 K N 3.019 123.489 120.400 0.117 0.000 2.323 221 K HA 0.408 4.733 4.320 0.009 0.000 0.259 221 K C -1.039 175.654 176.600 0.154 0.000 0.947 221 K CA -0.879 55.491 56.287 0.138 0.000 0.819 221 K CB 2.912 35.411 32.500 -0.002 0.000 1.109 221 K HN 0.238 nan 8.250 nan 0.000 0.429 222 V N 4.886 124.889 119.914 0.149 0.000 2.370 222 V HA 0.318 4.444 4.120 0.009 0.000 0.283 222 V C 0.087 176.141 176.094 -0.065 0.000 1.023 222 V CA -0.805 61.552 62.300 0.095 0.000 0.857 222 V CB 0.981 32.873 31.823 0.115 0.000 0.985 222 V HN 0.642 nan 8.190 nan 0.000 0.443 223 I N 5.684 126.216 120.570 -0.064 0.000 2.337 223 I HA 0.144 4.320 4.170 0.009 0.000 0.291 223 I C 1.061 176.906 176.117 -0.454 0.000 1.046 223 I CA -0.074 61.148 61.300 -0.130 0.000 1.324 223 I CB 1.408 39.433 38.000 0.041 0.000 1.409 223 I HN 0.602 nan 8.210 nan 0.000 0.494 224 V N 1.403 120.939 119.914 -0.631 0.000 3.660 224 V HA 0.220 4.346 4.120 0.009 0.000 0.276 224 V C 0.534 176.393 176.094 -0.392 0.000 1.317 224 V CA -0.093 61.481 62.300 -1.209 0.000 1.097 224 V CB -0.986 30.024 31.823 -1.354 0.000 0.863 224 V HN 0.954 nan 8.190 nan 0.000 0.438 225 E N 1.180 121.305 120.200 -0.125 0.000 2.252 225 E HA -0.238 4.117 4.350 0.009 0.000 0.199 225 E C 1.234 177.865 176.600 0.052 0.000 1.352 225 E CA 0.553 56.995 56.400 0.070 0.000 0.682 225 E CB -1.889 27.993 29.700 0.305 0.000 1.142 225 E HN 0.935 nan 8.360 nan 0.000 0.367 226 T N -1.957 112.575 114.554 -0.037 0.000 2.737 226 T HA -0.156 4.200 4.350 0.009 0.000 0.269 226 T C -0.393 174.281 174.700 -0.042 0.000 1.040 226 T CA 1.275 63.356 62.100 -0.031 0.000 1.142 226 T CB -0.809 68.031 68.868 -0.046 0.000 0.861 226 T HN 0.232 nan 8.240 nan 0.000 0.456 227 P HA -0.078 nan 4.420 nan 0.000 0.226 227 P C 0.204 177.333 177.300 -0.285 0.000 1.146 227 P CA 0.974 63.921 63.100 -0.255 0.000 0.773 227 P CB -0.322 31.141 31.700 -0.394 0.000 0.772 228 Y N -0.834 119.514 120.300 0.081 0.000 2.507 228 Y HA 0.319 4.875 4.550 0.009 0.000 0.254 228 Y C 1.175 177.153 175.900 0.129 0.000 1.171 228 Y CA -0.396 57.766 58.100 0.103 0.000 1.238 228 Y CB 0.005 38.538 38.460 0.122 0.000 1.148 228 Y HN -0.165 nan 8.280 nan 0.000 0.525 229 L N 1.373 122.721 121.223 0.208 0.000 2.346 229 L HA 0.398 4.743 4.340 0.009 0.000 0.274 229 L C -0.015 176.939 176.870 0.141 0.000 1.007 229 L CA -0.889 54.070 54.840 0.198 0.000 0.818 229 L CB 1.895 44.047 42.059 0.155 0.000 1.284 229 L HN 0.194 nan 8.230 nan 0.000 0.424 230 N N 0.742 119.535 118.700 0.155 0.000 2.448 230 N HA 0.200 4.946 4.740 0.009 0.000 0.274 230 N C 0.182 175.754 175.510 0.103 0.000 1.239 230 N CA -0.810 52.307 53.050 0.112 0.000 0.982 230 N CB 1.390 39.941 38.487 0.108 0.000 1.199 230 N HN 0.599 nan 8.380 nan 0.000 0.576 231 E N 0.279 120.525 120.200 0.076 0.000 2.065 231 E HA -0.325 4.031 4.350 0.009 0.000 0.201 231 E C 1.615 178.262 176.600 0.079 0.000 1.016 231 E CA 1.837 58.275 56.400 0.064 0.000 0.818 231 E CB -0.128 29.601 29.700 0.049 0.000 0.749 231 E HN 0.742 nan 8.360 nan 0.000 0.453 232 E N 0.862 121.116 120.200 0.090 0.000 2.051 232 E HA -0.242 4.113 4.350 0.009 0.000 0.192 232 E C 1.861 178.551 176.600 0.150 0.000 0.991 232 E CA 1.297 57.756 56.400 0.099 0.000 0.799 232 E CB 0.059 29.813 29.700 0.090 0.000 0.748 232 E HN 0.260 nan 8.360 nan 0.000 0.449 233 E N 0.163 120.494 120.200 0.218 0.000 2.153 233 E HA -0.175 4.180 4.350 0.009 0.000 0.194 233 E C 2.143 178.895 176.600 0.254 0.000 0.988 233 E CA 1.095 57.726 56.400 0.386 0.000 0.811 233 E CB -0.060 29.930 29.700 0.482 0.000 0.746 233 E HN 0.421 nan 8.360 nan 0.000 0.466 234 I N 1.032 121.683 120.570 0.135 0.000 2.252 234 I HA -0.256 3.920 4.170 0.009 0.000 0.245 234 I C 2.178 178.325 176.117 0.051 0.000 1.102 234 I CA 1.094 62.426 61.300 0.054 0.000 1.385 234 I CB -0.124 37.894 38.000 0.031 0.000 1.064 234 I HN 0.005 nan 8.210 nan 0.000 0.414 235 K N 0.625 121.065 120.400 0.068 0.000 2.097 235 K HA -0.225 4.100 4.320 0.009 0.000 0.206 235 K C 2.140 178.778 176.600 0.063 0.000 1.049 235 K CA 1.198 57.516 56.287 0.051 0.000 0.933 235 K CB -0.109 32.418 32.500 0.046 0.000 0.717 235 K HN -0.003 nan 8.250 nan 0.000 0.442 236 K N 1.395 121.860 120.400 0.108 0.000 2.057 236 K HA -0.038 4.287 4.320 0.009 0.000 0.206 236 K C 1.860 178.567 176.600 0.178 0.000 1.050 236 K CA 1.396 57.752 56.287 0.115 0.000 0.935 236 K CB -0.370 32.222 32.500 0.153 0.000 0.715 236 K HN 0.103 nan 8.250 nan 0.000 0.439 237 A N 0.208 123.136 122.820 0.179 0.000 1.908 237 A HA -0.136 4.189 4.320 0.009 0.000 0.218 237 A C 2.302 179.905 177.584 0.032 0.000 1.181 237 A CA 2.027 54.123 52.037 0.099 0.000 0.627 237 A CB -0.888 18.017 19.000 -0.158 0.000 0.818 237 A HN 0.123 nan 8.150 nan 0.000 0.445 238 V N 0.285 120.206 119.914 0.012 0.000 2.295 238 V HA -0.220 3.906 4.120 0.009 0.000 0.246 238 V C 2.542 178.659 176.094 0.038 0.000 1.049 238 V CA 2.112 64.416 62.300 0.006 0.000 1.024 238 V CB -0.781 31.043 31.823 0.002 0.000 0.648 238 V HN 0.516 nan 8.190 nan 0.000 0.447 239 E N -0.049 120.181 120.200 0.050 0.000 2.110 239 E HA -0.152 4.204 4.350 0.009 0.000 0.193 239 E C 2.155 178.803 176.600 0.080 0.000 0.988 239 E CA 1.255 57.686 56.400 0.051 0.000 0.804 239 E CB -0.283 29.438 29.700 0.034 0.000 0.745 239 E HN 0.580 nan 8.360 nan 0.000 0.458 240 I N 0.346 120.991 120.570 0.125 0.000 2.202 240 I HA -0.292 3.884 4.170 0.009 0.000 0.242 240 I C 2.438 178.652 176.117 0.163 0.000 1.091 240 I CA 0.795 62.203 61.300 0.180 0.000 1.368 240 I CB -0.267 37.936 38.000 0.338 0.000 1.058 240 I HN 0.117 nan 8.210 nan 0.000 0.410 241 C N 0.752 120.137 119.300 0.141 0.000 2.425 241 C HA -0.134 4.331 4.460 0.009 0.000 0.277 241 C C 2.713 177.786 174.990 0.140 0.000 1.280 241 C CA 0.596 59.698 59.018 0.140 0.000 1.744 241 C CB -0.865 26.920 27.740 0.074 0.000 1.989 241 C HN 0.431 nan 8.230 nan 0.000 0.491 242 I N 0.714 121.339 120.570 0.093 0.000 2.252 242 I HA -0.175 4.000 4.170 0.009 0.000 0.245 242 I C 2.501 178.671 176.117 0.089 0.000 1.102 242 I CA 1.535 62.880 61.300 0.075 0.000 1.385 242 I CB -0.542 37.484 38.000 0.044 0.000 1.064 242 I HN 0.393 nan 8.210 nan 0.000 0.414 243 E N 0.892 121.143 120.200 0.086 0.000 2.153 243 E HA -0.178 4.178 4.350 0.009 0.000 0.194 243 E C 2.237 178.891 176.600 0.089 0.000 0.988 243 E CA 1.165 57.611 56.400 0.078 0.000 0.811 243 E CB -0.139 29.604 29.700 0.071 0.000 0.746 243 E HN 0.508 nan 8.360 nan 0.000 0.466 244 A N 0.246 123.134 122.820 0.114 0.000 2.119 244 A HA 0.143 4.469 4.320 0.009 0.000 0.217 244 A C 1.743 179.489 177.584 0.271 0.000 1.153 244 A CA 0.955 53.056 52.037 0.106 0.000 0.692 244 A CB -0.336 18.696 19.000 0.054 0.000 0.799 244 A HN 0.332 nan 8.150 nan 0.000 0.458 245 G N -1.756 107.202 108.800 0.263 0.000 2.171 245 G HA2 0.158 4.124 3.960 0.009 0.000 0.238 245 G HA3 0.158 4.124 3.960 0.009 0.000 0.238 245 G C 0.274 175.333 174.900 0.265 0.000 1.039 245 G CA 0.322 45.572 45.100 0.250 0.000 0.759 245 G HN 1.484 nan 8.290 nan 0.000 0.501 246 A N -0.491 122.510 122.820 0.301 0.000 2.351 246 A HA 0.636 4.962 4.320 0.009 0.000 0.257 246 A C 1.159 178.760 177.584 0.027 0.000 1.087 246 A CA 0.454 52.564 52.037 0.121 0.000 0.798 246 A CB 0.480 19.648 19.000 0.279 0.000 1.033 246 A HN 0.211 nan 8.150 nan 0.000 0.488 247 D N -0.162 120.237 120.400 -0.002 0.000 2.271 247 D HA 0.146 4.791 4.640 0.009 0.000 0.206 247 D C -0.468 175.762 176.300 -0.115 0.000 0.967 247 D CA 1.416 55.396 54.000 -0.032 0.000 0.867 247 D CB 0.148 40.987 40.800 0.066 0.000 0.960 247 D HN 0.477 nan 8.370 nan 0.000 0.509 248 F N -0.366 119.565 119.950 -0.032 0.000 2.626 248 F HA 0.445 4.977 4.527 0.009 0.000 0.311 248 F C -0.644 175.148 175.800 -0.012 0.000 1.088 248 F CA -1.133 56.854 58.000 -0.022 0.000 0.949 248 F CB 2.668 41.654 39.000 -0.024 0.000 1.322 248 F HN -0.366 nan 8.300 nan 0.000 0.461 249 I N 2.738 123.424 120.570 0.193 0.000 2.410 249 I HA 0.390 4.566 4.170 0.009 0.000 0.286 249 I C -1.290 174.865 176.117 0.063 0.000 1.009 249 I CA -0.467 60.868 61.300 0.059 0.000 1.111 249 I CB 1.112 39.100 38.000 -0.020 0.000 1.262 249 I HN 0.553 nan 8.210 nan 0.000 0.443 250 K N 5.063 125.469 120.400 0.010 0.000 2.185 250 K HA 0.338 4.664 4.320 0.009 0.000 0.269 250 K C 1.019 177.588 176.600 -0.050 0.000 0.987 250 K CA -0.112 56.178 56.287 0.005 0.000 0.865 250 K CB 1.502 34.010 32.500 0.013 0.000 1.090 250 K HN 0.781 nan 8.250 nan 0.000 0.450 251 T N 0.160 114.698 114.554 -0.027 0.000 2.701 251 T HA -0.068 4.287 4.350 0.009 0.000 0.263 251 T C 0.896 175.573 174.700 -0.039 0.000 1.040 251 T CA 0.690 62.762 62.100 -0.047 0.000 1.147 251 T CB -0.048 68.805 68.868 -0.025 0.000 0.865 251 T HN 0.360 nan 8.240 nan 0.000 0.426 252 S N -1.442 114.263 115.700 0.009 0.000 2.588 252 S HA 0.502 4.978 4.470 0.009 0.000 0.275 252 S C 0.536 175.211 174.600 0.125 0.000 1.130 252 S CA -0.128 58.096 58.200 0.041 0.000 0.855 252 S CB 1.729 64.937 63.200 0.014 0.000 1.116 252 S HN 0.282 nan 8.310 nan 0.000 0.472 253 T N 1.556 116.208 114.554 0.163 0.000 3.067 253 T HA 0.318 4.673 4.350 0.009 0.000 0.257 253 T C 1.381 176.302 174.700 0.368 0.000 1.105 253 T CA 1.783 64.055 62.100 0.286 0.000 1.104 253 T CB -0.830 68.055 68.868 0.029 0.000 0.925 253 T HN 1.695 nan 8.240 nan 0.000 0.498 254 G N 0.656 109.578 108.800 0.203 0.000 2.234 254 G HA2 -0.193 3.773 3.960 0.009 0.000 0.235 254 G HA3 -0.193 3.773 3.960 0.009 0.000 0.235 254 G C 0.146 175.019 174.900 -0.044 0.000 0.997 254 G CA -0.023 45.122 45.100 0.075 0.000 0.623 254 G HN 0.508 nan 8.290 nan 0.000 0.514 255 F N 2.481 122.427 119.950 -0.005 0.000 2.640 255 F HA 0.706 5.239 4.527 0.010 0.000 0.354 255 F C 0.851 176.681 175.800 0.049 0.000 1.213 255 F CA 0.144 58.147 58.000 0.005 0.000 1.314 255 F CB 0.484 39.456 39.000 -0.047 0.000 1.679 255 F HN 0.542 nan 8.300 nan 0.000 0.622 256 A N 1.659 124.528 122.820 0.082 0.000 2.612 256 A HA 0.637 4.963 4.320 0.009 0.000 0.293 256 A C -1.947 175.622 177.584 -0.025 0.000 1.075 256 A CA -1.006 51.038 52.037 0.012 0.000 0.680 256 A CB 0.963 19.837 19.000 -0.209 0.000 1.279 256 A HN 0.141 nan 8.150 nan 0.000 0.411 257 P HA 0.052 nan 4.420 nan 0.000 0.233 257 P C 0.069 177.345 177.300 -0.039 0.000 1.167 257 P CA 0.712 63.806 63.100 -0.011 0.000 0.770 257 P CB 0.261 31.976 31.700 0.024 0.000 0.837 258 R N -0.496 119.957 120.500 -0.078 0.000 2.686 258 R HA 0.602 4.947 4.340 0.009 0.000 0.283 258 R C 0.434 176.689 176.300 -0.075 0.000 0.978 258 R CA -0.684 55.375 56.100 -0.069 0.000 0.897 258 R CB 1.834 32.090 30.300 -0.074 0.000 1.192 258 R HN -0.092 nan 8.270 nan 0.000 0.457 259 G N 0.309 109.079 108.800 -0.049 0.000 2.580 259 G HA2 0.250 4.215 3.960 0.009 0.000 0.278 259 G HA3 0.250 4.215 3.960 0.009 0.000 0.278 259 G C -0.051 174.824 174.900 -0.040 0.000 1.212 259 G CA -0.449 44.627 45.100 -0.040 0.000 0.939 259 G HN 0.574 nan 8.290 nan 0.000 0.513 260 T N -2.144 112.393 114.554 -0.029 0.000 2.898 260 T HA 0.484 4.840 4.350 0.009 0.000 0.301 260 T C 0.613 175.301 174.700 -0.020 0.000 1.049 260 T CA 0.229 62.313 62.100 -0.026 0.000 1.095 260 T CB 1.084 69.942 68.868 -0.017 0.000 0.976 260 T HN 0.873 nan 8.240 nan 0.000 0.539 261 T N 0.009 114.552 114.554 -0.018 0.000 2.950 261 T HA 0.493 4.849 4.350 0.009 0.000 0.288 261 T C 1.385 176.079 174.700 -0.010 0.000 1.035 261 T CA -1.177 60.915 62.100 -0.013 0.000 1.028 261 T CB 1.059 69.921 68.868 -0.011 0.000 1.109 261 T HN 0.502 nan 8.240 nan 0.000 0.514 262 L N 0.170 121.389 121.223 -0.008 0.000 2.141 262 L HA -0.034 4.312 4.340 0.009 0.000 0.209 262 L C 2.703 179.570 176.870 -0.005 0.000 1.094 262 L CA 1.275 56.111 54.840 -0.007 0.000 0.763 262 L CB -0.550 41.505 42.059 -0.007 0.000 0.908 262 L HN 0.709 nan 8.230 nan 0.000 0.437 263 E N 0.297 120.495 120.200 -0.003 0.000 2.077 263 E HA -0.217 4.138 4.350 0.009 0.000 0.193 263 E C 2.072 178.672 176.600 -0.000 0.000 0.989 263 E CA 1.148 57.548 56.400 -0.000 0.000 0.800 263 E CB -0.070 29.631 29.700 0.002 0.000 0.746 263 E HN 0.438 nan 8.360 nan 0.000 0.452 264 E N -0.115 120.083 120.200 -0.003 0.000 2.077 264 E HA -0.159 4.197 4.350 0.009 0.000 0.193 264 E C 2.169 178.765 176.600 -0.007 0.000 0.989 264 E CA 1.219 57.616 56.400 -0.006 0.000 0.800 264 E CB -0.129 29.564 29.700 -0.013 0.000 0.746 264 E HN 0.169 nan 8.360 nan 0.000 0.452 265 V N 1.141 121.052 119.914 -0.006 0.000 2.427 265 V HA -0.227 3.899 4.120 0.009 0.000 0.248 265 V C 2.017 178.110 176.094 -0.002 0.000 1.051 265 V CA 1.618 63.917 62.300 -0.002 0.000 1.048 265 V CB -0.207 31.616 31.823 0.000 0.000 0.666 265 V HN 0.161 nan 8.190 nan 0.000 0.456 266 R N -0.596 119.903 120.500 -0.002 0.000 2.081 266 R HA -0.123 4.223 4.340 0.009 0.000 0.235 266 R C 2.219 178.519 176.300 -0.000 0.000 1.131 266 R CA 1.845 57.944 56.100 -0.001 0.000 0.960 266 R CB -0.627 29.673 30.300 -0.000 0.000 0.856 266 R HN 0.516 nan 8.270 nan 0.000 0.436 267 L N 1.175 122.398 121.223 0.001 0.000 2.027 267 L HA -0.109 4.236 4.340 0.009 0.000 0.206 267 L C 1.991 178.861 176.870 0.000 0.000 1.074 267 L CA 1.608 56.450 54.840 0.003 0.000 0.745 267 L CB -0.285 41.778 42.059 0.007 0.000 0.898 267 L HN 0.116 nan 8.230 nan 0.000 0.433 268 I N -0.606 119.962 120.570 -0.004 0.000 2.226 268 I HA -0.269 3.906 4.170 0.009 0.000 0.245 268 I C 2.551 178.663 176.117 -0.010 0.000 1.100 268 I CA 1.114 62.408 61.300 -0.010 0.000 1.374 268 I CB -0.509 37.481 38.000 -0.016 0.000 1.057 268 I HN 0.273 nan 8.210 nan 0.000 0.413 269 K N 0.638 121.034 120.400 -0.007 0.000 2.057 269 K HA -0.194 4.131 4.320 0.009 0.000 0.207 269 K C 2.313 178.907 176.600 -0.009 0.000 1.049 269 K CA 1.885 58.167 56.287 -0.009 0.000 0.931 269 K CB -0.281 32.216 32.500 -0.005 0.000 0.714 269 K HN 0.184 nan 8.250 nan 0.000 0.440 270 S N 0.131 115.829 115.700 -0.005 0.000 2.355 270 S HA -0.076 4.399 4.470 0.009 0.000 0.222 270 S C 1.999 176.597 174.600 -0.002 0.000 1.031 270 S CA 1.796 59.994 58.200 -0.003 0.000 0.993 270 S CB -0.164 63.036 63.200 0.001 0.000 0.859 270 S HN 0.358 nan 8.310 nan 0.000 0.453 271 S N 1.400 117.100 115.700 -0.001 0.000 2.399 271 S HA 0.046 4.522 4.470 0.009 0.000 0.231 271 S C 2.158 176.757 174.600 -0.003 0.000 1.022 271 S CA 0.960 59.161 58.200 0.002 0.000 0.983 271 S CB -0.591 62.612 63.200 0.006 0.000 0.803 271 S HN 0.683 nan 8.310 nan 0.000 0.480 272 A N 1.288 124.102 122.820 -0.010 0.000 1.902 272 A HA -0.051 4.275 4.320 0.009 0.000 0.217 272 A C 1.098 178.671 177.584 -0.018 0.000 1.181 272 A CA 1.186 53.213 52.037 -0.017 0.000 0.623 272 A CB -0.275 18.707 19.000 -0.030 0.000 0.818 272 A HN 0.261 nan 8.150 nan 0.000 0.443 273 K N -2.428 117.962 120.400 -0.017 0.000 3.069 273 K HA -0.216 4.110 4.320 0.009 0.000 0.267 273 K C 0.830 177.416 176.600 -0.024 0.000 1.082 273 K CA 1.183 57.461 56.287 -0.016 0.000 0.782 273 K CB -2.256 30.238 32.500 -0.009 0.000 1.230 273 K HN 1.757 nan 8.250 nan 0.000 0.488 274 G N 0.409 109.188 108.800 -0.035 0.000 2.162 274 G HA2 -0.400 3.565 3.960 0.009 0.000 0.260 274 G HA3 -0.400 3.565 3.960 0.009 0.000 0.260 274 G C 0.614 175.481 174.900 -0.056 0.000 0.976 274 G CA 0.795 45.867 45.100 -0.047 0.000 0.655 274 G HN 0.554 nan 8.290 nan 0.000 0.533 275 R N -0.392 120.080 120.500 -0.048 0.000 2.359 275 R HA 0.660 5.005 4.340 0.009 0.000 0.231 275 R C 0.703 176.965 176.300 -0.063 0.000 0.913 275 R CA 0.448 56.520 56.100 -0.045 0.000 1.075 275 R CB 0.542 30.829 30.300 -0.022 0.000 1.087 275 R HN 0.640 nan 8.270 nan 0.000 0.515 276 I N 0.606 121.120 120.570 -0.093 0.000 2.785 276 I HA 0.248 4.424 4.170 0.009 0.000 0.293 276 I C -1.408 174.584 176.117 -0.208 0.000 1.446 276 I CA -0.921 60.297 61.300 -0.136 0.000 1.028 276 I CB 2.587 40.544 38.000 -0.070 0.000 1.349 276 I HN -0.024 nan 8.210 nan 0.000 0.438 277 K N 4.346 124.503 120.400 -0.405 0.000 2.098 277 K HA 0.641 4.966 4.320 0.009 0.000 0.257 277 K C -1.242 175.220 176.600 -0.231 0.000 0.999 277 K CA -0.640 55.324 56.287 -0.538 0.000 0.924 277 K CB 1.808 33.491 32.500 -1.362 0.000 1.028 277 K HN 0.306 nan 8.250 nan 0.000 0.466 278 V N 2.161 122.066 119.914 -0.016 0.000 2.495 278 V HA 0.276 4.401 4.120 0.009 0.000 0.298 278 V C -0.453 175.809 176.094 0.279 0.000 1.031 278 V CA -0.801 61.581 62.300 0.136 0.000 0.871 278 V CB 1.439 33.296 31.823 0.057 0.000 0.988 278 V HN 0.639 nan 8.190 nan 0.000 0.432 279 K N 3.603 124.152 120.400 0.249 0.000 2.425 279 K HA 0.741 5.067 4.320 0.009 0.000 0.259 279 K C -0.340 176.302 176.600 0.069 0.000 0.978 279 K CA -0.435 55.939 56.287 0.145 0.000 0.883 279 K CB 1.370 33.889 32.500 0.032 0.000 1.110 279 K HN 0.852 nan 8.250 nan 0.000 0.436 280 A N 2.905 125.759 122.820 0.057 0.000 2.320 280 A HA 0.458 4.784 4.320 0.009 0.000 0.287 280 A C -0.582 177.017 177.584 0.026 0.000 1.181 280 A CA -0.286 51.770 52.037 0.030 0.000 0.831 280 A CB 0.942 19.955 19.000 0.020 0.000 1.102 280 A HN 0.600 nan 8.150 nan 0.000 0.513 281 S N 1.271 116.986 115.700 0.025 0.000 2.537 281 S HA 0.749 5.224 4.470 0.009 0.000 0.270 281 S C -0.495 174.126 174.600 0.035 0.000 1.142 281 S CA 0.423 58.644 58.200 0.035 0.000 0.870 281 S CB 1.399 64.630 63.200 0.051 0.000 1.112 281 S HN 2.619 nan 8.310 nan 0.000 0.466 282 G N 1.279 110.101 108.800 0.036 0.000 3.224 282 G HA2 0.448 4.414 3.960 0.009 0.000 0.684 282 G HA3 0.448 4.414 3.960 0.009 0.000 0.684 282 G C 0.896 175.798 174.900 0.003 0.000 1.180 282 G CA 0.443 45.557 45.100 0.024 0.000 1.099 282 G HN 2.163 nan 8.290 nan 0.000 0.476 283 G N 0.229 109.029 108.800 -0.001 0.000 2.176 283 G HA2 -0.179 3.786 3.960 0.009 0.000 0.253 283 G HA3 -0.179 3.786 3.960 0.009 0.000 0.253 283 G C 0.514 175.414 174.900 0.000 0.000 0.979 283 G CA 0.352 45.448 45.100 -0.007 0.000 0.641 283 G HN 1.626 nan 8.290 nan 0.000 0.530 284 I N 1.063 121.637 120.570 0.007 0.000 2.294 284 I HA 0.325 4.501 4.170 0.009 0.000 0.295 284 I C 1.429 177.555 176.117 0.015 0.000 1.098 284 I CA -0.270 61.035 61.300 0.009 0.000 1.277 284 I CB 0.667 38.673 38.000 0.010 0.000 1.434 284 I HN 0.085 nan 8.210 nan 0.000 0.498 285 R N 3.418 123.925 120.500 0.013 0.000 2.476 285 R HA 0.164 4.510 4.340 0.009 0.000 0.276 285 R C -0.696 175.616 176.300 0.020 0.000 0.941 285 R CA -0.158 55.953 56.100 0.019 0.000 1.088 285 R CB 0.305 30.615 30.300 0.016 0.000 1.216 285 R HN 0.704 nan 8.270 nan 0.000 0.533 286 D N -1.637 118.773 120.400 0.017 0.000 2.579 286 D HA 0.043 4.688 4.640 0.009 0.000 0.257 286 D C 0.426 176.738 176.300 0.020 0.000 1.176 286 D CA -0.853 53.159 54.000 0.020 0.000 0.914 286 D CB 0.692 41.503 40.800 0.018 0.000 1.431 286 D HN -0.218 nan 8.370 nan 0.000 0.454 287 L N 0.526 121.768 121.223 0.032 0.000 2.017 287 L HA -0.131 4.215 4.340 0.009 0.000 0.208 287 L C 2.096 178.981 176.870 0.026 0.000 1.073 287 L CA 2.001 56.866 54.840 0.041 0.000 0.745 287 L CB -0.870 41.236 42.059 0.078 0.000 0.894 287 L HN 0.599 nan 8.230 nan 0.000 0.432 288 E N -1.528 118.687 120.200 0.024 0.000 2.118 288 E HA -0.222 4.134 4.350 0.009 0.000 0.195 288 E C 1.921 178.521 176.600 -0.000 0.000 0.992 288 E CA 1.992 58.400 56.400 0.014 0.000 0.804 288 E CB -1.291 28.416 29.700 0.012 0.000 0.741 288 E HN 0.515 nan 8.360 nan 0.000 0.458 289 T N 1.576 116.129 114.554 -0.001 0.000 2.812 289 T HA 0.038 4.393 4.350 0.009 0.000 0.264 289 T C 2.090 176.778 174.700 -0.020 0.000 1.042 289 T CA 1.595 63.690 62.100 -0.008 0.000 1.140 289 T CB -0.314 68.552 68.868 -0.004 0.000 0.870 289 T HN 0.406 nan 8.240 nan 0.000 0.445 290 A N 1.776 124.583 122.820 -0.023 0.000 1.908 290 A HA -0.067 4.259 4.320 0.009 0.000 0.218 290 A C 2.227 179.758 177.584 -0.088 0.000 1.181 290 A CA 1.167 53.176 52.037 -0.048 0.000 0.627 290 A CB -0.693 18.281 19.000 -0.043 0.000 0.818 290 A HN 0.375 nan 8.150 nan 0.000 0.445 291 I N 1.062 121.589 120.570 -0.071 0.000 2.226 291 I HA -0.210 3.966 4.170 0.009 0.000 0.245 291 I C 2.907 178.977 176.117 -0.079 0.000 1.100 291 I CA 2.063 63.310 61.300 -0.089 0.000 1.374 291 I CB -1.520 36.462 38.000 -0.031 0.000 1.057 291 I HN 0.551 nan 8.210 nan 0.000 0.413 292 S N 0.804 116.476 115.700 -0.046 0.000 2.368 292 S HA -0.183 4.293 4.470 0.009 0.000 0.225 292 S C 1.996 176.571 174.600 -0.042 0.000 1.030 292 S CA 1.028 59.207 58.200 -0.035 0.000 0.999 292 S CB -0.434 62.754 63.200 -0.020 0.000 0.844 292 S HN 0.266 nan 8.310 nan 0.000 0.459 293 M N 1.208 120.780 119.600 -0.047 0.000 2.159 293 M HA 0.083 4.569 4.480 0.009 0.000 0.263 293 M C 2.297 178.563 176.300 -0.058 0.000 1.063 293 M CA 1.157 56.432 55.300 -0.041 0.000 1.110 293 M CB -1.144 31.437 32.600 -0.032 0.000 1.374 293 M HN 0.382 nan 8.290 nan 0.000 0.411 294 I N -0.041 120.460 120.570 -0.116 0.000 2.252 294 I HA -0.265 3.910 4.170 0.009 0.000 0.245 294 I C 2.120 178.177 176.117 -0.101 0.000 1.102 294 I CA 1.217 62.413 61.300 -0.173 0.000 1.385 294 I CB -0.399 37.344 38.000 -0.429 0.000 1.064 294 I HN 0.349 nan 8.210 nan 0.000 0.414 295 E N 0.949 121.099 120.200 -0.085 0.000 2.204 295 E HA -0.170 4.186 4.350 0.009 0.000 0.195 295 E C 2.066 178.651 176.600 -0.024 0.000 0.990 295 E CA 1.107 57.480 56.400 -0.045 0.000 0.821 295 E CB -0.124 29.556 29.700 -0.034 0.000 0.750 295 E HN 0.504 nan 8.360 nan 0.000 0.477 296 A N -0.050 122.755 122.820 -0.024 0.000 2.208 296 A HA 0.255 4.581 4.320 0.009 0.000 0.209 296 A C 1.693 179.274 177.584 -0.006 0.000 1.161 296 A CA 0.953 52.983 52.037 -0.013 0.000 0.782 296 A CB 0.133 19.125 19.000 -0.012 0.000 0.816 296 A HN 0.357 nan 8.150 nan 0.000 0.477 297 G N -2.259 106.539 108.800 -0.003 0.000 2.551 297 G HA2 0.213 4.178 3.960 0.009 0.000 0.186 297 G HA3 0.213 4.178 3.960 0.009 0.000 0.186 297 G C 0.440 175.358 174.900 0.031 0.000 1.002 297 G CA -0.093 45.013 45.100 0.010 0.000 0.723 297 G HN 1.384 nan 8.290 nan 0.000 0.481 298 A N 0.942 123.781 122.820 0.032 0.000 2.548 298 A HA 0.472 4.797 4.320 0.009 0.000 0.247 298 A C 1.043 178.723 177.584 0.159 0.000 1.067 298 A CA 1.069 53.152 52.037 0.076 0.000 0.757 298 A CB 0.147 19.177 19.000 0.049 0.000 0.996 298 A HN 0.264 nan 8.150 nan 0.000 0.504 299 D N 0.724 121.247 120.400 0.206 0.000 2.333 299 D HA 0.079 4.725 4.640 0.009 0.000 0.208 299 D C 0.674 177.166 176.300 0.320 0.000 0.984 299 D CA 0.894 55.047 54.000 0.256 0.000 0.873 299 D CB 0.346 41.236 40.800 0.151 0.000 0.935 299 D HN 0.538 nan 8.370 nan 0.000 0.521 300 R N 0.089 120.766 120.500 0.296 0.000 2.680 300 R HA 0.381 4.727 4.340 0.009 0.000 0.269 300 R C -1.999 174.373 176.300 0.121 0.000 1.026 300 R CA -0.476 55.725 56.100 0.170 0.000 0.889 300 R CB 1.630 31.913 30.300 -0.029 0.000 1.241 300 R HN -0.266 nan 8.270 nan 0.000 0.463 301 I N 2.367 122.992 120.570 0.091 0.000 2.436 301 I HA 0.463 4.639 4.170 0.009 0.000 0.289 301 I C 0.235 176.372 176.117 0.034 0.000 1.010 301 I CA -0.584 60.746 61.300 0.051 0.000 1.098 301 I CB 1.535 39.556 38.000 0.035 0.000 1.266 301 I HN 0.764 nan 8.210 nan 0.000 0.434 302 G N 3.237 112.053 108.800 0.027 0.000 2.332 302 G HA2 0.596 4.562 3.960 0.009 0.000 0.310 302 G HA3 0.596 4.562 3.960 0.009 0.000 0.310 302 G C -0.558 174.368 174.900 0.043 0.000 1.123 302 G CA -0.241 44.877 45.100 0.030 0.000 0.873 302 G HN 0.593 nan 8.290 nan 0.000 0.460 303 T N -1.002 113.585 114.554 0.055 0.000 2.827 303 T HA 0.402 4.758 4.350 0.009 0.000 0.328 303 T C 0.808 175.563 174.700 0.092 0.000 1.598 303 T CA 0.250 62.387 62.100 0.062 0.000 1.043 303 T CB 1.113 70.011 68.868 0.049 0.000 1.447 303 T HN 0.978 nan 8.240 nan 0.000 0.491 304 S N 1.019 116.773 115.700 0.090 0.000 2.540 304 S HA 0.259 4.735 4.470 0.009 0.000 0.218 304 S C 0.854 175.544 174.600 0.149 0.000 0.977 304 S CA -0.038 58.239 58.200 0.128 0.000 0.918 304 S CB 0.220 63.464 63.200 0.073 0.000 0.806 304 S HN 0.432 nan 8.310 nan 0.000 0.496 305 S N 1.042 116.802 115.700 0.100 0.000 2.588 305 S HA 0.389 4.864 4.470 0.009 0.000 0.245 305 S C 1.611 176.242 174.600 0.053 0.000 1.021 305 S CA -0.101 58.145 58.200 0.076 0.000 1.006 305 S CB 0.336 63.567 63.200 0.052 0.000 0.830 305 S HN 0.653 nan 8.310 nan 0.000 0.468 306 G N 2.196 111.029 108.800 0.055 0.000 2.442 306 G HA2 -0.167 3.798 3.960 0.009 0.000 0.219 306 G HA3 -0.167 3.798 3.960 0.009 0.000 0.219 306 G C 1.193 176.077 174.900 -0.025 0.000 1.141 306 G CA 0.705 45.811 45.100 0.009 0.000 0.763 306 G HN 0.541 nan 8.290 nan 0.000 0.554 307 I N 0.822 121.362 120.570 -0.051 0.000 2.142 307 I HA -0.163 4.012 4.170 0.009 0.000 0.240 307 I C 3.021 179.131 176.117 -0.010 0.000 1.078 307 I CA 1.218 62.481 61.300 -0.061 0.000 1.343 307 I CB -0.293 37.656 38.000 -0.085 0.000 1.046 307 I HN 0.088 nan 8.210 nan 0.000 0.405 308 S N 0.807 116.513 115.700 0.011 0.000 2.368 308 S HA -0.108 4.368 4.470 0.009 0.000 0.225 308 S C 2.019 176.640 174.600 0.035 0.000 1.030 308 S CA 1.284 59.498 58.200 0.024 0.000 0.999 308 S CB -0.312 62.906 63.200 0.029 0.000 0.844 308 S HN 0.317 nan 8.310 nan 0.000 0.459 309 I N 1.574 122.165 120.570 0.036 0.000 2.252 309 I HA -0.187 3.989 4.170 0.009 0.000 0.245 309 I C 2.694 178.859 176.117 0.080 0.000 1.102 309 I CA 1.061 62.391 61.300 0.050 0.000 1.385 309 I CB -0.495 37.525 38.000 0.032 0.000 1.064 309 I HN 0.262 nan 8.210 nan 0.000 0.414 310 A N 0.454 123.307 122.820 0.054 0.000 1.933 310 A HA -0.222 4.104 4.320 0.009 0.000 0.218 310 A C 2.196 179.858 177.584 0.129 0.000 1.175 310 A CA 1.691 53.775 52.037 0.078 0.000 0.628 310 A CB -0.522 18.488 19.000 0.017 0.000 0.814 310 A HN 0.460 nan 8.150 nan 0.000 0.444 311 E N -0.976 119.270 120.200 0.076 0.000 2.107 311 E HA -0.176 4.179 4.350 0.009 0.000 0.191 311 E C 2.040 178.681 176.600 0.068 0.000 0.982 311 E CA 1.065 57.501 56.400 0.060 0.000 0.809 311 E CB -0.087 29.631 29.700 0.029 0.000 0.756 311 E HN 0.661 nan 8.360 nan 0.000 0.459 312 E N 0.809 121.055 120.200 0.078 0.000 2.110 312 E HA -0.198 4.158 4.350 0.009 0.000 0.193 312 E C 1.624 178.276 176.600 0.087 0.000 0.988 312 E CA 0.943 57.384 56.400 0.068 0.000 0.804 312 E CB -0.292 29.449 29.700 0.068 0.000 0.745 312 E HN 0.275 nan 8.360 nan 0.000 0.458 313 F N 0.017 119.976 119.950 0.014 0.000 2.146 313 F HA -0.129 4.404 4.527 0.010 0.000 0.298 313 F C 1.918 177.745 175.800 0.045 0.000 1.096 313 F CA 1.243 59.259 58.000 0.027 0.000 1.275 313 F CB -0.306 38.699 39.000 0.008 0.000 1.008 313 F HN 0.206 nan 8.300 nan 0.000 0.480 314 L N 1.333 122.557 121.223 0.003 0.000 2.017 314 L HA -0.197 4.149 4.340 0.009 0.000 0.208 314 L C 2.462 179.270 176.870 -0.103 0.000 1.073 314 L CA 2.257 57.052 54.840 -0.075 0.000 0.745 314 L CB -1.160 40.921 42.059 0.037 0.000 0.894 314 L HN 0.260 nan 8.230 nan 0.000 0.432 315 K N -0.651 119.714 120.400 -0.058 0.000 2.009 315 K HA -0.222 4.104 4.320 0.009 0.000 0.210 315 K C 2.256 178.805 176.600 -0.084 0.000 1.049 315 K CA 1.865 58.121 56.287 -0.051 0.000 0.929 315 K CB -0.179 32.306 32.500 -0.025 0.000 0.714 315 K HN 0.311 nan 8.250 nan 0.000 0.440 316 R N -0.639 119.794 120.500 -0.111 0.000 2.096 316 R HA -0.147 4.199 4.340 0.009 0.000 0.235 316 R C 2.602 178.799 176.300 -0.171 0.000 1.127 316 R CA 1.495 57.522 56.100 -0.122 0.000 0.968 316 R CB -0.564 29.678 30.300 -0.097 0.000 0.861 316 R HN 0.454 nan 8.270 nan 0.000 0.440 317 H N 0.891 119.723 119.070 -0.397 0.000 2.423 317 H HA -0.013 4.548 4.556 0.009 0.000 0.297 317 H C 1.937 177.129 175.328 -0.225 0.000 1.075 317 H CA 1.245 57.058 56.048 -0.391 0.000 1.342 317 H CB 0.225 29.591 29.762 -0.660 0.000 1.395 317 H HN 0.152 nan 8.280 nan 0.000 0.530 318 L N -0.129 121.036 121.223 -0.096 0.000 2.179 318 L HA -0.073 4.272 4.340 0.009 0.000 0.208 318 L C 2.324 179.130 176.870 -0.107 0.000 1.096 318 L CA 0.647 55.438 54.840 -0.081 0.000 0.779 318 L CB 0.008 42.044 42.059 -0.040 0.000 0.922 318 L HN 0.212 nan 8.230 nan 0.000 0.443 319 I N -1.158 119.349 120.570 -0.105 0.000 2.810 319 I HA -0.018 4.158 4.170 0.009 0.000 0.262 319 I C 0.652 176.710 176.117 -0.099 0.000 1.131 319 I CA 0.143 61.391 61.300 -0.087 0.000 1.453 319 I CB 0.369 38.332 38.000 -0.063 0.000 1.161 319 I HN -0.015 nan 8.210 nan 0.000 0.444 320 L N 1.287 122.441 121.223 -0.114 0.000 2.357 320 L HA 0.269 4.614 4.340 0.009 0.000 0.273 320 L C 0.060 176.847 176.870 -0.137 0.000 1.080 320 L CA -0.435 54.343 54.840 -0.104 0.000 0.803 320 L CB 0.708 42.719 42.059 -0.080 0.000 1.174 320 L HN 0.091 nan 8.230 nan 0.000 0.443 321 E N 1.423 121.550 120.200 -0.121 0.000 2.383 321 E HA 0.208 4.564 4.350 0.009 0.000 0.264 321 E C -0.620 175.941 176.600 -0.064 0.000 1.050 321 E CA 0.050 56.338 56.400 -0.186 0.000 0.896 321 E CB 0.557 30.130 29.700 -0.211 0.000 0.982 321 E HN 0.520 nan 8.360 nan 0.000 0.424 322 H N 0.942 119.870 119.070 -0.238 0.000 6.126 322 H HA -0.024 4.538 4.556 0.009 0.000 0.878 322 H C -1.150 174.165 175.328 -0.022 0.000 1.987 322 H CA -0.166 55.841 56.048 -0.068 0.000 1.442 322 H CB -0.045 29.698 29.762 -0.032 0.000 4.535 322 H HN 0.790 nan 8.280 nan 0.000 0.665 323 H N 1.656 120.684 119.070 -0.070 0.000 5.058 323 H HA 0.181 4.742 4.556 0.009 0.000 0.096 323 H C 0.021 175.211 175.328 -0.231 0.000 1.296 323 H CA 1.106 57.072 56.048 -0.136 0.000 0.820 323 H CB 0.779 30.500 29.762 -0.069 0.000 1.363 323 H HN 0.463 nan 8.280 nan 0.000 0.112 324 H N -0.488 118.574 119.070 -0.014 0.000 3.726 324 H HA 0.270 4.832 4.556 0.009 0.000 0.262 324 H C -0.660 174.824 175.328 0.260 0.000 1.181 324 H CA 0.342 56.404 56.048 0.023 0.000 1.143 324 H CB 0.676 30.292 29.762 -0.244 0.000 1.627 324 H HN 0.397 nan 8.280 nan 0.000 0.750 325 H N 0.000 119.150 119.070 0.133 0.000 2.539 325 H HA 0.000 4.562 4.556 0.009 0.000 0.296 325 H CA 0.000 56.105 56.048 0.095 0.000 1.023 325 H CB 0.000 29.794 29.762 0.053 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496