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 3l89_1_E DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSX XXXXXXXTSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE DD 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.180 176.117 0.104 0.000 1.063 131 I CA 0.000 61.327 61.300 0.045 0.000 1.566 131 I CB 0.000 38.046 38.000 0.077 0.000 1.214 132 N N 1.503 120.242 118.700 0.066 0.000 2.210 132 N HA 0.305 5.045 4.740 -0.000 0.000 0.203 132 N C 0.252 175.872 175.510 0.184 0.000 1.175 132 N CA 1.363 54.461 53.050 0.080 0.000 0.894 132 N CB 1.205 39.676 38.487 -0.026 0.000 1.041 132 N HN 0.779 nan 8.380 nan 0.000 0.506 133 T N 0.619 115.204 114.554 0.052 0.000 2.848 133 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 133 T C -1.403 173.052 174.700 -0.408 0.000 0.995 133 T CA -0.467 61.553 62.100 -0.133 0.000 0.970 133 T CB 2.167 70.752 68.868 -0.471 0.000 0.976 133 T HN -0.117 nan 8.240 nan 0.000 0.441 134 L N 5.803 126.722 121.223 -0.505 0.000 2.319 134 L HA 0.876 5.216 4.340 -0.000 0.000 0.281 134 L C -1.577 175.258 176.870 -0.058 0.000 1.005 134 L CA -0.287 54.210 54.840 -0.573 0.000 0.828 134 L CB 0.595 41.945 42.059 -1.182 0.000 1.227 134 L HN 0.800 nan 8.230 nan 0.000 0.415 135 W N 2.542 123.781 121.300 -0.101 0.000 2.961 135 W HA 0.559 5.219 4.660 -0.000 0.000 0.368 135 W C 0.236 176.759 176.519 0.006 0.000 1.213 135 W CA -0.470 56.867 57.345 -0.015 0.000 1.173 135 W CB 0.107 29.558 29.460 -0.014 0.000 1.487 135 W HN 0.489 nan 8.180 nan 0.000 0.585 136 T N -0.941 113.674 114.554 0.101 0.000 3.081 136 T HA 0.446 4.796 4.350 -0.000 0.000 0.255 136 T C 0.930 175.401 174.700 -0.383 0.000 1.113 136 T CA 0.852 62.904 62.100 -0.081 0.000 1.082 136 T CB -0.765 68.071 68.868 -0.053 0.000 0.939 136 T HN 2.004 nan 8.240 nan 0.000 0.506 137 G N 1.227 109.382 108.800 -1.076 0.000 2.705 137 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 137 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 137 G C -0.581 173.758 174.900 -0.936 0.000 1.285 137 G CA -0.718 43.541 45.100 -1.401 0.000 0.800 137 G HN 0.594 nan 8.290 nan 0.000 0.611 138 I N 1.034 121.057 120.570 -0.911 0.000 2.648 138 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 138 I C 1.125 177.076 176.117 -0.276 0.000 1.153 138 I CA 0.262 61.271 61.300 -0.484 0.000 1.426 138 I CB 0.880 38.676 38.000 -0.340 0.000 1.381 138 I HN 0.796 nan 8.210 nan 0.000 0.571 139 K N 3.533 123.826 120.400 -0.178 0.000 3.974 139 K HA -0.142 4.177 4.320 -0.000 0.000 0.280 139 K C -2.453 174.076 176.600 -0.118 0.000 0.949 139 K CA 0.020 56.239 56.287 -0.113 0.000 0.817 139 K CB -1.173 31.275 32.500 -0.086 0.000 1.535 139 K HN 0.328 nan 8.250 nan 0.000 0.444 140 P HA 0.274 nan 4.420 nan 0.000 0.274 140 P C -2.503 174.751 177.300 -0.077 0.000 1.237 140 P CA -1.344 61.689 63.100 -0.111 0.000 0.793 140 P CB 0.515 32.149 31.700 -0.110 0.000 0.977 141 P HA 0.303 nan 4.420 nan 0.000 0.282 141 P C -2.502 174.770 177.300 -0.046 0.000 1.249 141 P CA -2.044 61.026 63.100 -0.050 0.000 0.806 141 P CB -0.918 30.756 31.700 -0.042 0.000 0.984 142 P HA -0.121 nan 4.420 nan 0.000 0.252 142 P C 0.122 177.401 177.300 -0.035 0.000 1.136 142 P CA 1.012 64.087 63.100 -0.041 0.000 0.778 142 P CB -0.396 31.282 31.700 -0.036 0.000 0.722 143 N N 1.589 120.268 118.700 -0.036 0.000 2.240 143 N HA 0.123 4.863 4.740 -0.000 0.000 0.240 143 N C -0.719 174.780 175.510 -0.017 0.000 1.277 143 N CA -0.400 52.634 53.050 -0.026 0.000 0.873 143 N CB -0.461 38.008 38.487 -0.030 0.000 1.222 143 N HN 0.359 nan 8.380 nan 0.000 0.507 144 C N -1.810 117.478 119.300 -0.020 0.000 3.284 144 C HA 0.618 5.078 4.460 -0.000 0.000 0.338 144 C C -1.479 173.506 174.990 -0.010 0.000 1.237 144 C CA -1.040 57.973 59.018 -0.008 0.000 1.276 144 C CB 1.117 28.856 27.740 -0.002 0.000 1.601 144 C HN 0.249 nan 8.230 nan 0.000 0.494 145 Q N 1.085 120.887 119.800 0.004 0.000 2.307 145 Q HA 0.585 4.925 4.340 -0.000 0.000 0.262 145 Q C 0.277 176.284 176.000 0.011 0.000 0.961 145 Q CA -0.450 55.355 55.803 0.003 0.000 0.882 145 Q CB 2.161 30.905 28.738 0.010 0.000 1.264 145 Q HN 0.763 nan 8.270 nan 0.000 0.446 146 I N 0.746 121.315 120.570 -0.002 0.000 3.039 146 I HA 0.051 4.221 4.170 -0.000 0.000 0.270 146 I C 0.303 176.425 176.117 0.010 0.000 1.150 146 I CA 0.279 61.581 61.300 0.004 0.000 1.448 146 I CB 0.775 38.758 38.000 -0.029 0.000 1.197 146 I HN 0.296 nan 8.210 nan 0.000 0.450 147 V N 2.020 121.933 119.914 -0.002 0.000 2.498 147 V HA 0.059 4.179 4.120 -0.000 0.000 0.279 147 V C 1.170 177.270 176.094 0.010 0.000 1.048 147 V CA -0.168 62.133 62.300 0.002 0.000 0.967 147 V CB 1.284 33.102 31.823 -0.009 0.000 0.988 147 V HN 0.261 nan 8.190 nan 0.000 0.473 148 E N 4.540 124.750 120.200 0.016 0.000 2.365 148 E HA -0.289 4.061 4.350 -0.000 0.000 0.252 148 E C 0.685 177.295 176.600 0.016 0.000 1.017 148 E CA 2.354 58.766 56.400 0.020 0.000 1.051 148 E CB -0.123 29.588 29.700 0.018 0.000 0.978 148 E HN 0.787 nan 8.360 nan 0.000 0.523 149 N N -0.010 118.696 118.700 0.011 0.000 2.457 149 N HA 0.260 5.000 4.740 -0.000 0.000 0.250 149 N C -1.207 174.305 175.510 0.004 0.000 0.982 149 N CA 0.102 53.157 53.050 0.008 0.000 0.941 149 N CB 1.544 40.035 38.487 0.007 0.000 1.120 149 N HN 0.190 nan 8.380 nan 0.000 0.505 150 T N 0.141 114.697 114.554 0.004 0.000 2.956 150 T HA 0.261 4.611 4.350 -0.000 0.000 0.312 150 T C -0.153 174.547 174.700 -0.000 0.000 1.151 150 T CA -0.598 61.501 62.100 -0.000 0.000 1.024 150 T CB 1.065 69.931 68.868 -0.003 0.000 1.140 150 T HN 0.176 nan 8.240 nan 0.000 0.473 151 D N 1.777 122.175 120.400 -0.003 0.000 2.240 151 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 151 D C 1.108 177.406 176.300 -0.004 0.000 0.963 151 D CA 0.943 54.942 54.000 -0.003 0.000 0.863 151 D CB 0.249 41.047 40.800 -0.004 0.000 0.973 151 D HN 0.705 nan 8.370 nan 0.000 0.501 152 T N -0.759 113.790 114.554 -0.007 0.000 2.940 152 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 152 T C -0.014 174.679 174.700 -0.012 0.000 1.045 152 T CA -1.017 61.077 62.100 -0.010 0.000 1.018 152 T CB 1.327 70.187 68.868 -0.013 0.000 1.151 152 T HN -0.271 nan 8.240 nan 0.000 0.529 153 N N 2.196 120.887 118.700 -0.015 0.000 2.514 153 N HA 0.303 5.043 4.740 -0.000 0.000 0.277 153 N C -0.033 175.460 175.510 -0.029 0.000 1.126 153 N CA -0.501 52.538 53.050 -0.020 0.000 0.978 153 N CB 0.964 39.438 38.487 -0.020 0.000 1.106 153 N HN 0.844 nan 8.380 nan 0.000 0.461 154 D N -0.994 119.385 120.400 -0.035 0.000 2.527 154 D HA 0.210 4.850 4.640 -0.000 0.000 0.224 154 D C 0.180 176.440 176.300 -0.067 0.000 1.217 154 D CA -0.405 53.566 54.000 -0.048 0.000 0.819 154 D CB 0.012 40.785 40.800 -0.046 0.000 1.061 154 D HN 0.435 nan 8.370 nan 0.000 0.515 155 G N -0.119 108.642 108.800 -0.065 0.000 2.719 155 G HA2 0.499 4.459 3.960 -0.000 0.000 0.298 155 G HA3 0.499 4.459 3.960 -0.000 0.000 0.298 155 G C -1.189 173.663 174.900 -0.079 0.000 1.411 155 G CA -1.016 44.031 45.100 -0.088 0.000 0.991 155 G HN -0.039 nan 8.290 nan 0.000 0.509 156 K N 1.593 121.937 120.400 -0.093 0.000 2.299 156 K HA 0.294 4.614 4.320 -0.000 0.000 0.268 156 K C -0.891 175.655 176.600 -0.091 0.000 1.075 156 K CA -0.706 55.533 56.287 -0.080 0.000 0.936 156 K CB 1.906 34.362 32.500 -0.073 0.000 1.228 156 K HN 0.272 nan 8.250 nan 0.000 0.454 157 L N 2.997 124.175 121.223 -0.075 0.000 2.255 157 L HA 0.224 4.564 4.340 -0.000 0.000 0.289 157 L C -0.566 176.283 176.870 -0.035 0.000 1.046 157 L CA 0.315 55.113 54.840 -0.070 0.000 0.816 157 L CB 1.156 43.179 42.059 -0.060 0.000 1.197 157 L HN 0.402 nan 8.230 nan 0.000 0.427 158 T N 6.767 121.319 114.554 -0.003 0.000 2.729 158 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 158 T C -0.709 174.077 174.700 0.142 0.000 0.928 158 T CA -0.015 62.120 62.100 0.059 0.000 1.045 158 T CB 0.455 69.400 68.868 0.129 0.000 0.902 158 T HN 0.468 nan 8.240 nan 0.000 0.500 159 L N 5.763 127.079 121.223 0.154 0.000 2.439 159 L HA 0.678 5.018 4.340 -0.000 0.000 0.270 159 L C -1.298 175.763 176.870 0.319 0.000 0.972 159 L CA -0.691 54.297 54.840 0.246 0.000 0.836 159 L CB 1.721 43.891 42.059 0.185 0.000 1.255 159 L HN 0.394 nan 8.230 nan 0.000 0.404 160 V N 6.294 126.434 119.914 0.377 0.000 2.409 160 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 160 V C -0.227 175.998 176.094 0.218 0.000 1.020 160 V CA -0.529 61.972 62.300 0.335 0.000 0.848 160 V CB 1.532 33.517 31.823 0.270 0.000 0.990 160 V HN 0.625 nan 8.190 nan 0.000 0.430 161 L N 5.226 126.562 121.223 0.189 0.000 2.333 161 L HA 0.702 5.042 4.340 -0.000 0.000 0.280 161 L C -0.770 176.213 176.870 0.187 0.000 1.004 161 L CA -0.731 54.204 54.840 0.159 0.000 0.820 161 L CB 2.108 44.328 42.059 0.268 0.000 1.247 161 L HN 0.367 nan 8.230 nan 0.000 0.416 162 V N 3.385 123.354 119.914 0.092 0.000 2.487 162 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 162 V C 0.027 176.109 176.094 -0.019 0.000 1.028 162 V CA -0.978 61.365 62.300 0.072 0.000 0.860 162 V CB 2.112 33.911 31.823 -0.041 0.000 0.991 162 V HN 0.624 nan 8.190 nan 0.000 0.427 163 K N 3.756 124.102 120.400 -0.090 0.000 2.402 163 K HA 0.163 4.483 4.320 -0.000 0.000 0.285 163 K C -0.227 176.281 176.600 -0.154 0.000 1.054 163 K CA 0.158 56.288 56.287 -0.262 0.000 1.001 163 K CB 0.141 32.378 32.500 -0.438 0.000 0.946 163 K HN 0.564 nan 8.250 nan 0.000 0.473 164 N N 2.652 121.272 118.700 -0.134 0.000 2.640 164 N HA 0.202 4.942 4.740 -0.000 0.000 0.262 164 N C -0.115 175.346 175.510 -0.081 0.000 1.174 164 N CA 0.658 53.649 53.050 -0.100 0.000 0.791 164 N CB 0.881 39.312 38.487 -0.095 0.000 1.279 164 N HN 0.758 nan 8.380 nan 0.000 0.535 165 G N 2.113 110.867 108.800 -0.077 0.000 2.566 165 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 165 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 165 G C 0.954 175.821 174.900 -0.055 0.000 1.225 165 G CA 0.137 45.202 45.100 -0.059 0.000 0.966 165 G HN 0.862 nan 8.290 nan 0.000 0.560 166 G N -0.257 108.523 108.800 -0.033 0.000 2.598 166 G HA2 0.393 4.353 3.960 -0.000 0.000 0.215 166 G HA3 0.393 4.353 3.960 -0.000 0.000 0.215 166 G C 0.899 175.803 174.900 0.008 0.000 1.131 166 G CA 1.275 46.364 45.100 -0.018 0.000 0.785 166 G HN 0.711 nan 8.290 nan 0.000 0.539 167 L N -0.881 120.342 121.223 -0.000 0.000 2.397 167 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 167 L C -0.310 176.546 176.870 -0.023 0.000 1.040 167 L CA -1.175 53.681 54.840 0.028 0.000 0.800 167 L CB 1.747 43.811 42.059 0.007 0.000 1.324 167 L HN -0.236 nan 8.230 nan 0.000 0.469 168 V N -0.125 119.746 119.914 -0.072 0.000 2.769 168 V HA 0.392 4.512 4.120 -0.000 0.000 0.312 168 V C -0.842 175.063 176.094 -0.315 0.000 1.061 168 V CA -0.745 61.435 62.300 -0.201 0.000 0.931 168 V CB 2.036 33.707 31.823 -0.252 0.000 1.010 168 V HN 0.618 nan 8.190 nan 0.000 0.433 169 N N 2.231 120.767 118.700 -0.274 0.000 2.425 169 N HA 0.628 5.368 4.740 -0.000 0.000 0.268 169 N C 0.001 175.229 175.510 -0.472 0.000 0.991 169 N CA -0.031 52.820 53.050 -0.332 0.000 0.931 169 N CB 1.885 40.245 38.487 -0.211 0.000 1.130 169 N HN 0.924 nan 8.380 nan 0.000 0.493 170 G N 0.863 109.114 108.800 -0.916 0.000 2.379 170 G HA2 0.462 4.422 3.960 -0.000 0.000 0.327 170 G HA3 0.462 4.422 3.960 -0.000 0.000 0.327 170 G C -1.674 172.800 174.900 -0.710 0.000 1.145 170 G CA -0.246 43.988 45.100 -1.443 0.000 0.905 170 G HN 0.457 nan 8.290 nan 0.000 0.466 171 Y N 2.036 122.181 120.300 -0.259 0.000 2.406 171 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 171 Y C -1.276 174.771 175.900 0.245 0.000 0.975 171 Y CA -1.193 56.969 58.100 0.103 0.000 1.056 171 Y CB 2.344 40.886 38.460 0.137 0.000 1.210 171 Y HN 0.627 nan 8.280 nan 0.000 0.448 172 V N 6.473 126.403 119.914 0.027 0.000 2.752 172 V HA 0.764 4.883 4.120 -0.000 0.000 0.302 172 V C -1.618 174.517 176.094 0.069 0.000 1.133 172 V CA 0.312 62.711 62.300 0.165 0.000 0.919 172 V CB 1.736 33.764 31.823 0.342 0.000 1.026 172 V HN 1.021 nan 8.190 nan 0.000 0.429 173 S N 6.724 122.459 115.700 0.059 0.000 2.627 173 S HA 0.935 5.405 4.470 -0.000 0.000 0.283 173 S C -1.515 173.044 174.600 -0.070 0.000 1.127 173 S CA -0.808 57.405 58.200 0.023 0.000 0.863 173 S CB 2.076 65.275 63.200 -0.003 0.000 1.121 173 S HN 1.303 nan 8.310 nan 0.000 0.479 174 L N 1.474 122.557 121.223 -0.232 0.000 2.401 174 L HA 0.850 5.190 4.340 -0.000 0.000 0.266 174 L C -1.644 175.069 176.870 -0.262 0.000 0.991 174 L CA -0.504 54.119 54.840 -0.362 0.000 0.818 174 L CB 2.110 43.676 42.059 -0.822 0.000 1.321 174 L HN 0.748 nan 8.230 nan 0.000 0.413 175 V N 3.097 122.890 119.914 -0.201 0.000 2.638 175 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 175 V C 0.410 176.409 176.094 -0.159 0.000 1.052 175 V CA -0.487 61.723 62.300 -0.150 0.000 0.885 175 V CB 1.644 33.413 31.823 -0.091 0.000 0.999 175 V HN 0.909 nan 8.190 nan 0.000 0.424 176 G N 2.007 110.709 108.800 -0.162 0.000 2.444 176 G HA2 0.496 4.456 3.960 -0.000 0.000 0.268 176 G HA3 0.496 4.456 3.960 -0.000 0.000 0.268 176 G C 0.361 175.197 174.900 -0.107 0.000 1.203 176 G CA -0.118 44.887 45.100 -0.159 0.000 0.835 176 G HN 0.540 nan 8.290 nan 0.000 0.543 177 V N 1.354 121.211 119.914 -0.094 0.000 2.870 177 V HA 0.090 4.210 4.120 -0.000 0.000 0.232 177 V C 1.694 177.751 176.094 -0.060 0.000 1.161 177 V CA 1.061 63.320 62.300 -0.068 0.000 1.204 177 V CB -0.442 31.347 31.823 -0.058 0.000 1.003 177 V HN 0.840 nan 8.190 nan 0.000 0.499 178 S N 1.099 116.762 115.700 -0.061 0.000 2.560 178 S HA -0.022 4.448 4.470 -0.000 0.000 0.284 178 S C 0.680 175.247 174.600 -0.056 0.000 1.327 178 S CA -0.090 58.080 58.200 -0.051 0.000 1.055 178 S CB 0.561 63.733 63.200 -0.046 0.000 0.868 178 S HN 0.393 nan 8.310 nan 0.000 0.506 179 D N 2.196 122.571 120.400 -0.042 0.000 2.182 179 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 179 D C 2.265 178.538 176.300 -0.045 0.000 0.986 179 D CA 2.018 55.995 54.000 -0.039 0.000 0.847 179 D CB -0.830 39.955 40.800 -0.025 0.000 0.942 179 D HN 0.916 nan 8.370 nan 0.000 0.467 180 T N -1.746 112.783 114.554 -0.043 0.000 2.788 180 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 180 T C 2.155 176.815 174.700 -0.066 0.000 1.044 180 T CA 0.977 63.052 62.100 -0.042 0.000 1.139 180 T CB -0.662 68.186 68.868 -0.032 0.000 0.867 180 T HN -0.012 nan 8.240 nan 0.000 0.454 181 V N 2.651 122.512 119.914 -0.088 0.000 2.379 181 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 181 V C 2.469 178.443 176.094 -0.200 0.000 1.044 181 V CA 1.598 63.814 62.300 -0.140 0.000 1.036 181 V CB -0.628 31.108 31.823 -0.146 0.000 0.664 181 V HN 0.536 nan 8.190 nan 0.000 0.453 182 N N -0.148 118.460 118.700 -0.154 0.000 2.550 182 N HA -0.095 4.644 4.740 -0.000 0.000 0.186 182 N C 1.634 177.076 175.510 -0.113 0.000 1.110 182 N CA 0.659 53.615 53.050 -0.156 0.000 0.912 182 N CB 0.002 38.436 38.487 -0.088 0.000 0.968 182 N HN 0.597 nan 8.380 nan 0.000 0.448 183 Q N -0.223 119.526 119.800 -0.086 0.000 2.392 183 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 183 Q C 1.763 177.748 176.000 -0.026 0.000 0.917 183 Q CA -0.022 55.758 55.803 -0.037 0.000 0.939 183 Q CB 0.227 28.952 28.738 -0.022 0.000 1.063 183 Q HN 0.382 nan 8.270 nan 0.000 0.516 184 M N -0.277 119.272 119.600 -0.085 0.000 2.149 184 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 184 M C 0.558 176.965 176.300 0.178 0.000 1.064 184 M CA 1.316 56.604 55.300 -0.020 0.000 1.102 184 M CB -0.077 32.446 32.600 -0.129 0.000 1.369 184 M HN 0.118 nan 8.290 nan 0.000 0.408 185 F N 0.608 120.483 119.950 -0.124 0.000 2.696 185 F HA 0.095 4.621 4.527 -0.000 0.000 0.296 185 F C 2.014 177.767 175.800 -0.078 0.000 1.181 185 F CA 0.344 58.246 58.000 -0.162 0.000 1.411 185 F CB -1.647 37.139 39.000 -0.358 0.000 1.014 185 F HN 0.200 nan 8.300 nan 0.000 0.512 186 T N -3.705 110.926 114.554 0.129 0.000 3.069 186 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 186 T C 0.696 175.426 174.700 0.050 0.000 1.053 186 T CA -0.026 62.119 62.100 0.076 0.000 0.964 186 T CB 0.335 69.234 68.868 0.051 0.000 1.005 186 T HN -0.071 nan 8.240 nan 0.000 0.532 187 Q N 0.970 120.803 119.800 0.055 0.000 2.195 187 Q HA 0.475 4.815 4.340 -0.000 0.000 0.250 187 Q C 0.752 176.753 176.000 0.002 0.000 0.988 187 Q CA -0.639 55.182 55.803 0.029 0.000 0.911 187 Q CB 1.566 30.326 28.738 0.036 0.000 1.258 187 Q HN 0.208 nan 8.270 nan 0.000 0.475 188 K N 0.144 120.540 120.400 -0.007 0.000 2.288 188 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 188 K C 0.616 177.187 176.600 -0.048 0.000 1.048 188 K CA 0.601 56.871 56.287 -0.027 0.000 0.956 188 K CB 0.291 32.782 32.500 -0.016 0.000 0.746 188 K HN 0.636 nan 8.250 nan 0.000 0.461 189 S N -0.758 114.926 115.700 -0.027 0.000 2.579 189 S HA 0.784 5.254 4.470 -0.000 0.000 0.272 189 S C -1.235 173.377 174.600 0.021 0.000 1.141 189 S CA -0.828 57.356 58.200 -0.026 0.000 0.843 189 S CB 2.539 65.731 63.200 -0.013 0.000 1.122 189 S HN 0.108 nan 8.310 nan 0.000 0.468 190 A N 0.812 123.659 122.820 0.045 0.000 2.601 190 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 190 A C -0.913 176.743 177.584 0.120 0.000 1.075 190 A CA -0.802 51.301 52.037 0.110 0.000 0.671 190 A CB 1.292 20.425 19.000 0.222 0.000 1.277 190 A HN 1.072 nan 8.150 nan 0.000 0.417 191 T N 0.929 115.553 114.554 0.117 0.000 2.916 191 T HA 0.655 5.005 4.350 -0.000 0.000 0.298 191 T C -0.922 173.858 174.700 0.133 0.000 1.031 191 T CA -0.133 62.042 62.100 0.125 0.000 0.993 191 T CB 1.013 69.934 68.868 0.087 0.000 1.045 191 T HN 0.526 nan 8.240 nan 0.000 0.454 192 I N 2.466 123.151 120.570 0.192 0.000 2.466 192 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 192 I C -0.468 175.808 176.117 0.265 0.000 1.026 192 I CA -0.648 60.772 61.300 0.199 0.000 1.078 192 I CB 2.295 40.407 38.000 0.186 0.000 1.249 192 I HN 0.475 nan 8.210 nan 0.000 0.429 193 Q N 7.672 127.588 119.800 0.194 0.000 2.397 193 Q HA 0.498 4.838 4.340 -0.000 0.000 0.260 193 Q C -1.933 174.168 176.000 0.169 0.000 1.002 193 Q CA -0.552 55.356 55.803 0.174 0.000 0.716 193 Q CB 1.436 30.238 28.738 0.106 0.000 1.258 193 Q HN 0.634 nan 8.270 nan 0.000 0.477 194 L N 4.461 125.828 121.223 0.240 0.000 2.307 194 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 194 L C -0.069 176.900 176.870 0.164 0.000 1.051 194 L CA -0.658 54.305 54.840 0.205 0.000 0.804 194 L CB 1.005 43.222 42.059 0.263 0.000 1.197 194 L HN 0.537 nan 8.230 nan 0.000 0.431 195 R N 4.118 124.656 120.500 0.063 0.000 2.532 195 R HA 0.702 5.042 4.340 -0.000 0.000 0.297 195 R C -1.650 174.520 176.300 -0.217 0.000 0.984 195 R CA -0.854 55.183 56.100 -0.105 0.000 0.884 195 R CB 1.413 31.592 30.300 -0.202 0.000 1.182 195 R HN 0.498 nan 8.270 nan 0.000 0.442 196 L N 3.040 124.126 121.223 -0.229 0.000 2.307 196 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 196 L C -0.957 175.678 176.870 -0.392 0.000 1.023 196 L CA -1.187 53.520 54.840 -0.222 0.000 0.810 196 L CB 0.767 42.837 42.059 0.019 0.000 1.231 196 L HN 0.542 nan 8.230 nan 0.000 0.423 197 Y N 1.901 122.127 120.300 -0.123 0.000 2.446 197 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 197 Y C -0.352 175.411 175.900 -0.228 0.000 1.055 197 Y CA -0.524 57.577 58.100 0.002 0.000 1.101 197 Y CB 1.836 40.319 38.460 0.039 0.000 1.221 197 Y HN 0.289 nan 8.280 nan 0.000 0.460 198 F N 0.817 120.972 119.950 0.342 0.000 2.593 198 F HA 0.378 4.905 4.527 -0.000 0.000 0.320 198 F C -0.143 175.822 175.800 0.275 0.000 1.060 198 F CA -1.130 57.045 58.000 0.292 0.000 0.940 198 F CB 1.518 40.708 39.000 0.317 0.000 1.268 198 F HN 0.525 nan 8.300 nan 0.000 0.475 199 D N -0.926 119.712 120.400 0.396 0.000 2.511 199 D HA 0.176 4.816 4.640 -0.000 0.000 0.276 199 D C 1.161 177.649 176.300 0.314 0.000 1.220 199 D CA -0.188 53.967 54.000 0.258 0.000 1.077 199 D CB 0.063 40.961 40.800 0.164 0.000 1.126 199 D HN 0.425 nan 8.370 nan 0.000 0.583 200 S N -0.971 114.845 115.700 0.193 0.000 2.419 200 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 200 S C 1.569 176.330 174.600 0.268 0.000 1.019 200 S CA 1.259 59.578 58.200 0.198 0.000 0.982 200 S CB -0.735 62.526 63.200 0.102 0.000 0.789 200 S HN 0.391 nan 8.310 nan 0.000 0.490 201 S N 0.269 116.103 115.700 0.223 0.000 2.548 201 S HA 0.482 4.952 4.470 -0.000 0.000 0.215 201 S C 1.424 176.135 174.600 0.184 0.000 0.976 201 S CA 0.287 58.593 58.200 0.178 0.000 0.908 201 S CB 0.229 63.509 63.200 0.134 0.000 0.781 201 S HN 1.116 nan 8.310 nan 0.000 0.519 202 G N 2.370 111.328 108.800 0.264 0.000 2.141 202 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 202 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 202 G C -0.326 174.824 174.900 0.417 0.000 0.984 202 G CA -0.491 44.743 45.100 0.225 0.000 0.660 202 G HN 0.452 nan 8.290 nan 0.000 0.525 203 N N 0.181 119.094 118.700 0.356 0.000 2.524 203 N HA 0.456 5.196 4.740 -0.000 0.000 0.283 203 N C 0.244 175.896 175.510 0.236 0.000 1.142 203 N CA -0.593 52.629 53.050 0.287 0.000 0.984 203 N CB 1.747 40.331 38.487 0.161 0.000 1.155 203 N HN 0.253 nan 8.380 nan 0.000 0.467 204 L N 1.618 122.880 121.223 0.065 0.000 2.499 204 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 204 L C -0.004 176.802 176.870 -0.107 0.000 1.195 204 L CA 0.373 55.064 54.840 -0.249 0.000 0.882 204 L CB 0.019 41.965 42.059 -0.187 0.000 1.133 204 L HN 0.392 nan 8.230 nan 0.000 0.483 205 L N 6.143 127.290 121.223 -0.127 0.000 2.399 205 L HA 0.074 4.414 4.340 -0.000 0.000 0.257 205 L C 1.614 178.477 176.870 -0.012 0.000 1.236 205 L CA -0.089 54.740 54.840 -0.018 0.000 1.144 205 L CB -0.283 41.797 42.059 0.035 0.000 1.379 205 L HN 0.862 nan 8.230 nan 0.000 0.414 206 T N -0.344 114.200 114.554 -0.016 0.000 2.822 206 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 206 T C 1.335 176.042 174.700 0.012 0.000 1.064 206 T CA 1.777 63.873 62.100 -0.007 0.000 1.131 206 T CB 0.034 68.901 68.868 -0.002 0.000 0.858 206 T HN 0.482 nan 8.240 nan 0.000 0.483 207 D N 0.229 120.638 120.400 0.014 0.000 2.183 207 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 207 D C 2.139 178.454 176.300 0.025 0.000 0.962 207 D CA 0.850 54.858 54.000 0.014 0.000 0.849 207 D CB -0.035 40.768 40.800 0.004 0.000 0.978 207 D HN 0.568 nan 8.370 nan 0.000 0.488 208 E N -0.058 120.162 120.200 0.032 0.000 2.299 208 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 208 E C 0.334 177.047 176.600 0.190 0.000 0.998 208 E CA 0.197 56.620 56.400 0.039 0.000 0.851 208 E CB 0.425 30.077 29.700 -0.081 0.000 0.795 208 E HN -0.032 nan 8.360 nan 0.000 0.492 209 S N 0.402 116.216 115.700 0.190 0.000 2.646 209 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 209 S C 0.487 175.149 174.600 0.103 0.000 1.222 209 S CA -0.666 57.649 58.200 0.191 0.000 1.014 209 S CB 1.201 64.442 63.200 0.068 0.000 0.991 209 S HN 0.110 nan 8.310 nan 0.000 0.533 210 N N 0.007 118.758 118.700 0.085 0.000 2.331 210 N HA 0.025 4.765 4.740 -0.000 0.000 0.180 210 N C 0.042 175.579 175.510 0.044 0.000 1.019 210 N CA 0.296 53.386 53.050 0.066 0.000 0.881 210 N CB -0.084 38.450 38.487 0.077 0.000 0.972 210 N HN 0.379 nan 8.380 nan 0.000 0.435 211 L N 1.123 122.367 121.223 0.035 0.000 2.281 211 L HA 0.196 4.536 4.340 -0.000 0.000 0.285 211 L C 0.247 177.122 176.870 0.008 0.000 1.074 211 L CA 0.168 55.021 54.840 0.021 0.000 0.817 211 L CB 0.837 42.910 42.059 0.025 0.000 1.168 211 L HN -0.120 nan 8.230 nan 0.000 0.434 212 K N 6.285 126.689 120.400 0.006 0.000 2.373 212 K HA 0.415 4.735 4.320 -0.000 0.000 0.202 212 K C -0.592 176.008 176.600 0.001 0.000 1.025 212 K CA 0.267 56.557 56.287 0.004 0.000 1.115 212 K CB 0.187 32.690 32.500 0.004 0.000 0.858 212 K HN 0.543 nan 8.250 nan 0.000 0.525 213 I N 1.984 122.555 120.570 0.001 0.000 2.533 213 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 213 I C -2.473 173.652 176.117 0.014 0.000 1.056 213 I CA -2.428 58.874 61.300 0.004 0.000 1.057 213 I CB 2.303 40.302 38.000 -0.002 0.000 1.240 213 I HN -0.232 nan 8.210 nan 0.000 0.423 214 P HA 0.148 nan 4.420 nan 0.000 0.271 214 P C -0.824 176.516 177.300 0.066 0.000 1.238 214 P CA -0.152 62.972 63.100 0.040 0.000 0.794 214 P CB 0.514 32.240 31.700 0.043 0.000 0.959 215 L N 0.864 122.149 121.223 0.103 0.000 2.357 215 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 215 L C 0.893 177.829 176.870 0.110 0.000 1.080 215 L CA -0.524 54.395 54.840 0.131 0.000 0.803 215 L CB 0.736 42.900 42.059 0.175 0.000 1.174 215 L HN 0.420 nan 8.230 nan 0.000 0.443 216 K N 1.162 121.656 120.400 0.156 0.000 2.340 216 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 216 K C -0.987 175.675 176.600 0.103 0.000 0.973 216 K CA -0.931 55.436 56.287 0.133 0.000 0.828 216 K CB 1.674 34.272 32.500 0.164 0.000 1.226 216 K HN 0.428 nan 8.250 nan 0.000 0.437 217 N N 0.957 119.653 118.700 -0.007 0.000 2.445 217 N HA 0.010 4.750 4.740 -0.000 0.000 0.264 217 N C 0.235 175.673 175.510 -0.120 0.000 1.227 217 N CA -0.408 52.560 53.050 -0.136 0.000 0.963 217 N CB 1.147 39.571 38.487 -0.106 0.000 1.188 217 N HN 0.610 nan 8.380 nan 0.000 0.491 218 K N 0.553 120.746 120.400 -0.346 0.000 2.296 218 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 218 K C 1.108 177.651 176.600 -0.094 0.000 1.048 218 K CA 0.139 56.233 56.287 -0.322 0.000 0.966 218 K CB 0.007 32.099 32.500 -0.681 0.000 0.754 218 K HN 0.436 nan 8.250 nan 0.000 0.466 229 S N 0.817 116.560 115.700 0.073 0.000 3.445 229 S HA -0.051 4.419 4.470 -0.000 0.000 0.319 229 S C 0.990 175.653 174.600 0.105 0.000 1.209 229 S CA 1.365 59.614 58.200 0.081 0.000 0.934 229 S CB -2.093 61.148 63.200 0.067 0.000 0.999 229 S HN 1.810 nan 8.310 nan 0.000 0.582 230 S N 0.491 116.260 115.700 0.114 0.000 4.175 230 S HA 0.288 4.758 4.470 -0.000 0.000 0.193 230 S C 1.159 175.854 174.600 0.159 0.000 1.373 230 S CA 0.366 58.670 58.200 0.173 0.000 0.908 230 S CB 0.499 63.724 63.200 0.041 0.000 1.547 230 S HN 0.723 nan 8.310 nan 0.000 0.440 231 K N 1.848 122.316 120.400 0.112 0.000 2.276 231 K HA 0.227 4.547 4.320 -0.000 0.000 0.198 231 K C 2.038 178.604 176.600 -0.057 0.000 1.052 231 K CA 0.622 56.901 56.287 -0.013 0.000 0.984 231 K CB -0.190 32.324 32.500 0.023 0.000 0.836 231 K HN 0.429 nan 8.250 nan 0.000 0.490 232 A N 0.539 123.364 122.820 0.009 0.000 2.084 232 A HA -0.114 4.205 4.320 -0.000 0.000 0.221 232 A C 1.458 178.924 177.584 -0.198 0.000 1.161 232 A CA 1.132 53.095 52.037 -0.123 0.000 0.653 232 A CB -0.696 18.178 19.000 -0.210 0.000 0.802 232 A HN 0.386 nan 8.150 nan 0.000 0.457 233 F N -0.825 119.065 119.950 -0.101 0.000 2.710 233 F HA 0.148 4.675 4.527 -0.000 0.000 0.298 233 F C 1.241 176.979 175.800 -0.103 0.000 1.137 233 F CA 0.093 58.059 58.000 -0.056 0.000 1.444 233 F CB -0.205 38.768 39.000 -0.045 0.000 1.111 233 F HN 0.054 nan 8.300 nan 0.000 0.580 234 M N 1.053 120.538 119.600 -0.191 0.000 2.207 234 M HA 0.153 4.633 4.480 -0.000 0.000 0.311 234 M C -2.323 173.780 176.300 -0.328 0.000 1.127 234 M CA -2.269 52.735 55.300 -0.494 0.000 1.181 234 M CB -0.538 31.305 32.600 -1.262 0.000 1.409 234 M HN -0.268 nan 8.290 nan 0.000 0.461 235 P HA 0.133 nan 4.420 nan 0.000 0.287 235 P C -0.390 176.913 177.300 0.005 0.000 1.281 235 P CA -0.356 62.489 63.100 -0.425 0.000 0.781 235 P CB 0.577 31.904 31.700 -0.621 0.000 0.903 236 S N 2.453 118.177 115.700 0.039 0.000 2.702 236 S HA -0.049 4.421 4.470 -0.000 0.000 0.314 236 S C 1.186 175.821 174.600 0.058 0.000 1.244 236 S CA 0.425 58.648 58.200 0.040 0.000 1.058 236 S CB -0.423 62.733 63.200 -0.073 0.000 0.783 236 S HN 0.435 nan 8.310 nan 0.000 0.503 237 T N 4.552 119.180 114.554 0.124 0.000 3.055 237 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 237 T C 1.842 176.555 174.700 0.022 0.000 1.111 237 T CA 1.422 63.584 62.100 0.103 0.000 1.118 237 T CB -0.228 68.716 68.868 0.126 0.000 0.909 237 T HN 0.771 nan 8.240 nan 0.000 0.501 238 T N 1.631 116.171 114.554 -0.023 0.000 2.851 238 T HA 0.178 4.528 4.350 -0.000 0.000 0.262 238 T C 2.480 177.092 174.700 -0.147 0.000 1.043 238 T CA 0.801 62.866 62.100 -0.059 0.000 1.140 238 T CB -0.339 68.498 68.868 -0.052 0.000 0.872 238 T HN 0.405 nan 8.240 nan 0.000 0.446 239 A N 0.948 123.596 122.820 -0.287 0.000 1.874 239 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 239 A C 0.359 177.525 177.584 -0.696 0.000 1.189 239 A CA 0.679 52.355 52.037 -0.602 0.000 0.615 239 A CB -0.423 17.996 19.000 -0.969 0.000 0.830 239 A HN 0.581 nan 8.150 nan 0.000 0.443 240 Y N -0.211 120.046 120.300 -0.071 0.000 2.787 240 Y HA 0.432 4.982 4.550 -0.000 0.000 0.352 240 Y C -2.830 172.969 175.900 -0.169 0.000 1.027 240 Y CA -3.704 54.319 58.100 -0.127 0.000 1.219 240 Y CB 0.076 38.423 38.460 -0.188 0.000 1.110 240 Y HN 0.118 nan 8.280 nan 0.000 0.614 241 P HA 0.086 nan 4.420 nan 0.000 0.273 241 P C -0.389 176.860 177.300 -0.086 0.000 1.250 241 P CA -0.098 62.998 63.100 -0.007 0.000 0.793 241 P CB 0.845 32.561 31.700 0.025 0.000 1.011 242 F N 0.097 120.049 119.950 0.002 0.000 2.378 242 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 242 F C 1.035 176.840 175.800 0.009 0.000 1.097 242 F CA 0.288 58.290 58.000 0.003 0.000 1.079 242 F CB 0.694 39.686 39.000 -0.013 0.000 1.240 242 F HN 0.206 nan 8.300 nan 0.000 0.519 243 N N -0.537 118.286 118.700 0.206 0.000 2.314 243 N HA 0.277 5.017 4.740 -0.000 0.000 0.294 243 N C -0.116 175.457 175.510 0.105 0.000 1.029 243 N CA -0.359 52.763 53.050 0.119 0.000 0.845 243 N CB 1.819 40.353 38.487 0.079 0.000 1.321 243 N HN 0.497 nan 8.380 nan 0.000 0.481 244 T N -0.814 113.783 114.554 0.073 0.000 3.054 244 T HA -0.053 4.297 4.350 -0.000 0.000 0.259 244 T C 1.497 176.223 174.700 0.045 0.000 1.092 244 T CA 1.065 63.196 62.100 0.051 0.000 1.121 244 T CB 0.001 68.890 68.868 0.035 0.000 0.912 244 T HN 0.728 nan 8.240 nan 0.000 0.489 245 T N 0.484 115.066 114.554 0.046 0.000 3.241 245 T HA 0.237 4.587 4.350 -0.000 0.000 0.191 245 T C 0.825 175.553 174.700 0.046 0.000 0.706 245 T CA -0.127 61.997 62.100 0.040 0.000 2.251 245 T CB -0.413 68.475 68.868 0.034 0.000 2.592 245 T HN 0.081 nan 8.240 nan 0.000 0.351 246 T N 0.948 115.530 114.554 0.046 0.000 2.922 246 T HA 0.489 4.839 4.350 -0.000 0.000 0.281 246 T C -0.143 174.599 174.700 0.070 0.000 1.005 246 T CA -0.889 61.244 62.100 0.054 0.000 0.982 246 T CB 0.718 69.612 68.868 0.042 0.000 1.158 246 T HN 0.346 nan 8.240 nan 0.000 0.566 247 R N 2.067 122.623 120.500 0.093 0.000 2.387 247 R HA 0.129 4.469 4.340 -0.000 0.000 0.321 247 R C -0.436 175.962 176.300 0.164 0.000 1.174 247 R CA -0.468 55.718 56.100 0.143 0.000 1.002 247 R CB -0.260 30.179 30.300 0.232 0.000 1.028 247 R HN 0.518 nan 8.270 nan 0.000 0.482 248 D N 1.467 121.940 120.400 0.121 0.000 2.581 248 D HA -0.070 4.570 4.640 -0.000 0.000 0.238 248 D C 0.484 176.891 176.300 0.179 0.000 1.145 248 D CA 0.609 54.675 54.000 0.111 0.000 0.866 248 D CB 0.832 41.679 40.800 0.079 0.000 1.151 248 D HN 0.313 nan 8.370 nan 0.000 0.500 249 S N 2.957 118.728 115.700 0.118 0.000 2.442 249 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 249 S C 1.298 176.003 174.600 0.176 0.000 1.007 249 S CA 0.890 59.152 58.200 0.103 0.000 0.965 249 S CB -0.114 63.094 63.200 0.014 0.000 0.773 249 S HN 0.623 nan 8.310 nan 0.000 0.504 250 E N 1.076 121.366 120.200 0.151 0.000 2.516 250 E HA 0.028 4.378 4.350 -0.000 0.000 0.199 250 E C 0.820 177.542 176.600 0.203 0.000 1.069 250 E CA 0.223 56.718 56.400 0.157 0.000 0.876 250 E CB -0.066 29.706 29.700 0.119 0.000 0.843 250 E HN 0.331 nan 8.360 nan 0.000 0.530 251 N N -0.315 118.500 118.700 0.193 0.000 2.336 251 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 251 N C -0.716 174.696 175.510 -0.165 0.000 1.113 251 N CA 0.312 53.386 53.050 0.040 0.000 0.858 251 N CB 0.320 38.771 38.487 -0.059 0.000 0.970 251 N HN 0.160 nan 8.380 nan 0.000 0.471 252 Y N 0.210 120.431 120.300 -0.132 0.000 2.334 252 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 252 Y C 0.491 176.229 175.900 -0.269 0.000 1.130 252 Y CA -0.794 57.149 58.100 -0.262 0.000 1.163 252 Y CB 1.491 39.830 38.460 -0.201 0.000 1.207 252 Y HN -0.247 nan 8.280 nan 0.000 0.471 253 I N 2.978 123.380 120.570 -0.281 0.000 2.412 253 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 253 I C -0.797 175.118 176.117 -0.337 0.000 0.987 253 I CA -0.646 60.548 61.300 -0.177 0.000 1.180 253 I CB 1.418 39.337 38.000 -0.136 0.000 1.340 253 I HN 0.636 nan 8.210 nan 0.000 0.455 254 H N 2.492 121.587 119.070 0.042 0.000 2.747 254 H HA 0.847 5.403 4.556 -0.000 0.000 0.371 254 H C 0.053 175.379 175.328 -0.003 0.000 1.161 254 H CA -0.438 55.594 56.048 -0.027 0.000 1.167 254 H CB 2.290 32.032 29.762 -0.034 0.000 1.732 254 H HN 0.810 nan 8.280 nan 0.000 0.544 255 G N 0.327 109.102 108.800 -0.042 0.000 2.427 255 G HA2 0.438 4.398 3.960 -0.000 0.000 0.306 255 G HA3 0.438 4.398 3.960 -0.000 0.000 0.306 255 G C -1.818 172.904 174.900 -0.296 0.000 1.280 255 G CA -0.713 44.327 45.100 -0.099 0.000 0.837 255 G HN 0.519 nan 8.290 nan 0.000 0.482 256 I N 0.956 121.363 120.570 -0.271 0.000 2.500 256 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 256 I C 0.381 176.211 176.117 -0.479 0.000 1.063 256 I CA -0.804 60.271 61.300 -0.375 0.000 1.062 256 I CB 1.695 39.520 38.000 -0.291 0.000 1.223 256 I HN 0.904 nan 8.210 nan 0.000 0.435 257 C N 3.839 122.836 119.300 -0.505 0.000 2.547 257 C HA 0.778 5.237 4.460 -0.000 0.000 0.411 257 C C -0.673 173.941 174.990 -0.627 0.000 1.424 257 C CA -0.761 58.028 59.018 -0.383 0.000 1.848 257 C CB 1.031 28.768 27.740 -0.006 0.000 2.062 257 C HN 0.631 nan 8.230 nan 0.000 0.504 258 Y N -1.438 118.917 120.300 0.092 0.000 2.545 258 Y HA 0.577 5.127 4.550 -0.000 0.000 0.348 258 Y C -0.641 175.346 175.900 0.146 0.000 1.002 258 Y CA -0.678 57.478 58.100 0.093 0.000 1.039 258 Y CB 1.438 39.926 38.460 0.046 0.000 1.271 258 Y HN 0.823 nan 8.280 nan 0.000 0.467 259 Y N 2.664 123.070 120.300 0.177 0.000 2.364 259 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 259 Y C -1.075 174.880 175.900 0.092 0.000 0.975 259 Y CA -1.456 56.725 58.100 0.135 0.000 1.089 259 Y CB 1.164 39.715 38.460 0.153 0.000 1.192 259 Y HN 0.605 nan 8.280 nan 0.000 0.454 260 M N 6.321 125.544 119.600 -0.628 0.000 2.108 260 M HA 0.226 4.706 4.480 -0.000 0.000 0.354 260 M C 0.281 176.058 176.300 -0.871 0.000 1.229 260 M CA -0.702 54.269 55.300 -0.550 0.000 1.081 260 M CB 1.167 33.574 32.600 -0.321 0.000 1.606 260 M HN 0.852 nan 8.290 nan 0.000 0.467 261 T N -0.379 113.881 114.554 -0.490 0.000 2.855 261 T HA 0.081 4.431 4.350 -0.000 0.000 0.314 261 T C 1.260 175.790 174.700 -0.283 0.000 1.077 261 T CA -0.161 61.762 62.100 -0.295 0.000 1.095 261 T CB 0.795 69.424 68.868 -0.399 0.000 0.987 261 T HN 0.793 nan 8.240 nan 0.000 0.546 262 S N 1.901 117.578 115.700 -0.038 0.000 2.387 262 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 262 S C 1.853 176.477 174.600 0.040 0.000 1.026 262 S CA 1.014 59.239 58.200 0.043 0.000 0.972 262 S CB -1.068 62.243 63.200 0.185 0.000 0.814 262 S HN 0.963 nan 8.310 nan 0.000 0.477 263 Y N 2.741 123.053 120.300 0.021 0.000 2.201 263 Y HA 0.269 4.819 4.550 -0.000 0.000 0.292 263 Y C 1.789 177.691 175.900 0.003 0.000 1.119 263 Y CA 0.753 58.861 58.100 0.014 0.000 1.127 263 Y CB -0.594 37.880 38.460 0.023 0.000 1.019 263 Y HN 0.406 nan 8.280 nan 0.000 0.514 264 D N -1.862 118.265 120.400 -0.456 0.000 2.469 264 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 264 D C 0.622 176.774 176.300 -0.248 0.000 1.135 264 D CA -0.204 53.654 54.000 -0.236 0.000 0.834 264 D CB 0.098 40.824 40.800 -0.124 0.000 1.009 264 D HN 0.096 nan 8.370 nan 0.000 0.507 265 R N 0.016 120.327 120.500 -0.316 0.000 3.994 265 R HA -0.152 4.188 4.340 -0.000 0.000 0.403 265 R C 0.148 176.322 176.300 -0.209 0.000 1.126 265 R CA 0.971 56.931 56.100 -0.234 0.000 1.143 265 R CB -3.327 26.885 30.300 -0.148 0.000 1.695 265 R HN 0.577 nan 8.270 nan 0.000 0.555 266 S N 0.319 115.880 115.700 -0.231 0.000 2.569 266 S HA 0.289 4.759 4.470 -0.000 0.000 0.274 266 S C 0.598 175.131 174.600 -0.112 0.000 1.353 266 S CA -0.580 57.532 58.200 -0.146 0.000 1.023 266 S CB 0.951 64.079 63.200 -0.120 0.000 0.876 266 S HN 0.162 nan 8.310 nan 0.000 0.540 267 L N 1.784 122.970 121.223 -0.063 0.000 2.334 267 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 267 L C -0.372 176.549 176.870 0.085 0.000 1.075 267 L CA -0.183 54.652 54.840 -0.009 0.000 0.804 267 L CB 1.525 43.534 42.059 -0.084 0.000 1.174 267 L HN 0.677 nan 8.230 nan 0.000 0.438 268 V N 3.616 123.642 119.914 0.186 0.000 2.482 268 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 268 V C -2.370 173.843 176.094 0.198 0.000 1.026 268 V CA -1.721 60.681 62.300 0.172 0.000 0.856 268 V CB 1.678 33.589 31.823 0.148 0.000 1.001 268 V HN 0.609 nan 8.190 nan 0.000 0.424 269 P HA 0.236 nan 4.420 nan 0.000 0.266 269 P C -0.708 176.529 177.300 -0.106 0.000 1.215 269 P CA 0.279 63.380 63.100 0.001 0.000 0.763 269 P CB 0.435 32.156 31.700 0.034 0.000 0.806 270 L N 4.081 125.193 121.223 -0.185 0.000 2.307 270 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 270 L C 0.354 177.139 176.870 -0.143 0.000 1.023 270 L CA -0.797 53.989 54.840 -0.090 0.000 0.810 270 L CB 1.300 43.400 42.059 0.068 0.000 1.231 270 L HN 0.200 nan 8.230 nan 0.000 0.423 271 N N 3.267 121.909 118.700 -0.097 0.000 2.415 271 N HA 0.310 5.050 4.740 -0.000 0.000 0.246 271 N C -0.620 174.773 175.510 -0.195 0.000 1.078 271 N CA -0.215 52.751 53.050 -0.140 0.000 0.942 271 N CB 0.886 39.321 38.487 -0.086 0.000 1.140 271 N HN 0.364 nan 8.380 nan 0.000 0.501 272 I N 1.681 122.021 120.570 -0.383 0.000 2.353 272 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 272 I C -0.453 175.350 176.117 -0.524 0.000 0.992 272 I CA -0.341 60.577 61.300 -0.637 0.000 1.268 272 I CB 0.774 38.152 38.000 -1.036 0.000 1.387 272 I HN 0.507 nan 8.210 nan 0.000 0.478 273 S N 7.306 122.725 115.700 -0.468 0.000 2.619 273 S HA 0.675 5.145 4.470 -0.000 0.000 0.280 273 S C -0.818 173.496 174.600 -0.476 0.000 1.150 273 S CA -0.763 57.183 58.200 -0.423 0.000 0.978 273 S CB 0.834 63.888 63.200 -0.243 0.000 1.041 273 S HN 0.492 nan 8.310 nan 0.000 0.485 274 I N 3.566 123.813 120.570 -0.539 0.000 2.330 274 I HA 0.364 4.533 4.170 -0.000 0.000 0.289 274 I C -0.151 175.560 176.117 -0.677 0.000 1.001 274 I CA -0.534 60.360 61.300 -0.677 0.000 1.193 274 I CB 1.659 39.170 38.000 -0.814 0.000 1.345 274 I HN 0.584 nan 8.210 nan 0.000 0.461 275 M N 7.500 126.668 119.600 -0.720 0.000 2.113 275 M HA 0.468 4.948 4.480 -0.000 0.000 0.352 275 M C -1.306 174.593 176.300 -0.668 0.000 1.170 275 M CA -0.572 54.215 55.300 -0.855 0.000 1.053 275 M CB 0.942 32.978 32.600 -0.940 0.000 1.601 275 M HN 0.493 nan 8.290 nan 0.000 0.459 276 L N 6.113 126.950 121.223 -0.643 0.000 2.275 276 L HA 0.359 4.698 4.340 -0.000 0.000 0.288 276 L C 0.603 177.189 176.870 -0.472 0.000 1.046 276 L CA -0.711 53.796 54.840 -0.555 0.000 0.805 276 L CB 0.900 42.516 42.059 -0.739 0.000 1.193 276 L HN 0.904 nan 8.230 nan 0.000 0.426 277 N N 1.520 119.944 118.700 -0.459 0.000 1.276 277 N HA -0.434 4.306 4.740 -0.000 0.000 0.137 277 N C 1.239 176.278 175.510 -0.785 0.000 0.642 277 N CA 1.560 54.115 53.050 -0.826 0.000 0.986 277 N CB -0.990 36.836 38.487 -1.102 0.000 1.277 277 N HN 0.888 nan 8.380 nan 0.000 0.495 278 S N -1.775 113.413 115.700 -0.853 0.000 1.619 278 S HA -0.279 4.191 4.470 -0.000 0.000 0.235 278 S C -0.418 174.134 174.600 -0.080 0.000 0.805 278 S CA 2.039 60.030 58.200 -0.349 0.000 1.403 278 S CB -0.563 62.491 63.200 -0.244 0.000 1.782 278 S HN 0.666 nan 8.310 nan 0.000 0.524 279 R N 1.515 122.025 120.500 0.017 0.000 2.502 279 R HA 0.556 4.896 4.340 -0.000 0.000 0.300 279 R C -0.506 176.068 176.300 0.456 0.000 0.984 279 R CA -0.045 56.203 56.100 0.246 0.000 0.882 279 R CB 1.318 31.704 30.300 0.142 0.000 1.180 279 R HN 0.431 nan 8.270 nan 0.000 0.444 280 T N 2.293 117.101 114.554 0.424 0.000 2.925 280 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 280 T C 0.724 175.445 174.700 0.035 0.000 1.021 280 T CA -0.652 61.578 62.100 0.217 0.000 1.042 280 T CB 0.572 69.365 68.868 -0.124 0.000 1.037 280 T HN 0.632 nan 8.240 nan 0.000 0.481 281 I N 1.449 121.948 120.570 -0.117 0.000 3.241 281 I HA 0.634 4.804 4.170 -0.000 0.000 0.333 281 I C -0.237 175.762 176.117 -0.196 0.000 1.534 281 I CA -0.608 60.601 61.300 -0.151 0.000 0.979 281 I CB 0.295 38.191 38.000 -0.174 0.000 1.497 281 I HN 0.456 nan 8.210 nan 0.000 0.530 282 S N 0.310 115.906 115.700 -0.172 0.000 2.686 282 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 282 S C 0.653 175.174 174.600 -0.132 0.000 1.060 282 S CA 0.141 58.251 58.200 -0.149 0.000 0.845 282 S CB 0.948 64.040 63.200 -0.180 0.000 1.086 282 S HN 0.444 nan 8.310 nan 0.000 0.461 283 S N 2.066 117.705 115.700 -0.101 0.000 2.481 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 283 S C 1.180 175.726 174.600 -0.089 0.000 0.996 283 S CA 0.846 58.990 58.200 -0.093 0.000 0.942 283 S CB -0.544 62.616 63.200 -0.067 0.000 0.768 283 S HN 0.636 nan 8.310 nan 0.000 0.520 284 N N 1.599 120.252 118.700 -0.079 0.000 2.300 284 N HA 0.098 4.838 4.740 -0.000 0.000 0.179 284 N C 0.238 175.725 175.510 -0.037 0.000 1.016 284 N CA 0.369 53.391 53.050 -0.047 0.000 0.876 284 N CB -0.458 38.011 38.487 -0.030 0.000 0.979 284 N HN 0.290 nan 8.380 nan 0.000 0.432 285 V N 1.300 121.170 119.914 -0.072 0.000 2.599 285 V HA 0.189 4.309 4.120 -0.000 0.000 0.300 285 V C 1.111 177.132 176.094 -0.123 0.000 1.034 285 V CA 0.315 62.603 62.300 -0.020 0.000 1.115 285 V CB 1.129 32.935 31.823 -0.029 0.000 0.934 285 V HN 0.256 nan 8.190 nan 0.000 0.485 286 A N 3.803 126.609 122.820 -0.023 0.000 2.340 286 A HA 0.504 4.824 4.320 -0.000 0.000 0.213 286 A C 0.036 177.359 177.584 -0.435 0.000 1.299 286 A CA 0.183 52.047 52.037 -0.289 0.000 0.994 286 A CB 0.529 19.419 19.000 -0.183 0.000 1.132 286 A HN 0.688 nan 8.150 nan 0.000 0.519 287 Y N -1.525 119.021 120.300 0.410 0.000 2.581 287 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 287 Y C -0.175 176.049 175.900 0.542 0.000 1.108 287 Y CA -0.680 57.698 58.100 0.463 0.000 1.033 287 Y CB 1.901 40.489 38.460 0.213 0.000 1.318 287 Y HN 0.259 nan 8.280 nan 0.000 0.459 288 A N 2.693 125.796 122.820 0.471 0.000 2.488 288 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 288 A C -1.725 175.857 177.584 -0.005 0.000 1.044 288 A CA -0.572 51.613 52.037 0.246 0.000 0.693 288 A CB 1.047 20.169 19.000 0.204 0.000 1.272 288 A HN 0.646 nan 8.150 nan 0.000 0.402 289 I N 1.577 122.131 120.570 -0.026 0.000 2.478 289 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 289 I C -0.385 175.541 176.117 -0.318 0.000 1.042 289 I CA -0.258 60.912 61.300 -0.216 0.000 1.067 289 I CB 2.145 40.107 38.000 -0.064 0.000 1.233 289 I HN 0.808 nan 8.210 nan 0.000 0.431 290 Q N 6.951 126.460 119.800 -0.486 0.000 2.363 290 Q HA 0.471 4.811 4.340 -0.000 0.000 0.265 290 Q C -1.777 173.936 176.000 -0.477 0.000 1.032 290 Q CA -0.560 55.025 55.803 -0.362 0.000 0.746 290 Q CB 1.117 29.679 28.738 -0.293 0.000 1.237 290 Q HN 0.488 nan 8.270 nan 0.000 0.475 291 F N 2.186 122.002 119.950 -0.224 0.000 2.420 291 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 291 F C 0.435 176.028 175.800 -0.345 0.000 1.108 291 F CA -0.400 57.364 58.000 -0.393 0.000 1.162 291 F CB 1.222 39.984 39.000 -0.397 0.000 1.118 291 F HN 0.506 nan 8.300 nan 0.000 0.510 292 E N 4.664 124.672 120.200 -0.321 0.000 2.279 292 E HA 0.162 4.512 4.350 -0.000 0.000 0.252 292 E C -1.375 175.083 176.600 -0.236 0.000 0.894 292 E CA -0.547 55.767 56.400 -0.145 0.000 0.785 292 E CB 0.903 30.562 29.700 -0.069 0.000 1.237 292 E HN 0.556 nan 8.360 nan 0.000 0.418 293 W N 2.810 124.121 121.300 0.020 0.000 2.303 293 W HA 0.396 5.056 4.660 -0.000 0.000 0.334 293 W C 0.333 176.858 176.519 0.009 0.000 1.197 293 W CA -0.672 56.672 57.345 -0.002 0.000 1.262 293 W CB 1.478 30.955 29.460 0.028 0.000 1.153 293 W HN 0.442 nan 8.180 nan 0.000 0.596 294 N N 2.497 121.316 118.700 0.197 0.000 2.478 294 N HA 0.186 4.926 4.740 -0.000 0.000 0.291 294 N C -1.900 173.632 175.510 0.037 0.000 1.090 294 N CA -0.519 52.593 53.050 0.104 0.000 0.911 294 N CB 2.116 40.626 38.487 0.039 0.000 1.546 294 N HN 0.215 nan 8.380 nan 0.000 0.500 295 L N 3.210 124.437 121.223 0.006 0.000 2.334 295 L HA 0.554 4.894 4.340 -0.000 0.000 0.277 295 L C -0.322 176.494 176.870 -0.091 0.000 1.075 295 L CA -0.023 54.736 54.840 -0.133 0.000 0.804 295 L CB 0.592 42.452 42.059 -0.330 0.000 1.174 295 L HN 0.689 nan 8.230 nan 0.000 0.438 296 N N 3.873 122.511 118.700 -0.104 0.000 2.932 296 N HA 0.592 5.332 4.740 -0.000 0.000 0.242 296 N C -1.736 173.735 175.510 -0.064 0.000 1.351 296 N CA -0.101 52.908 53.050 -0.068 0.000 0.785 296 N CB 0.773 39.233 38.487 -0.045 0.000 1.501 296 N HN 0.882 nan 8.380 nan 0.000 0.584 297 A N 1.454 124.235 122.820 -0.066 0.000 2.387 297 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 297 A C 0.921 178.488 177.584 -0.028 0.000 1.165 297 A CA -0.029 51.980 52.037 -0.047 0.000 0.814 297 A CB 0.948 19.913 19.000 -0.058 0.000 1.357 297 A HN 0.577 nan 8.150 nan 0.000 0.443 298 K N -0.154 120.237 120.400 -0.015 0.000 2.155 298 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 298 K C 0.552 177.149 176.600 -0.005 0.000 1.052 298 K CA 1.980 58.263 56.287 -0.007 0.000 0.948 298 K CB -0.642 31.858 32.500 -0.000 0.000 0.728 298 K HN 0.946 nan 8.250 nan 0.000 0.448 299 E N -0.881 119.317 120.200 -0.003 0.000 2.413 299 E HA 0.403 4.753 4.350 -0.000 0.000 0.277 299 E C -0.796 175.804 176.600 0.000 0.000 0.958 299 E CA -0.530 55.871 56.400 0.002 0.000 0.779 299 E CB 1.492 31.200 29.700 0.013 0.000 1.278 299 E HN 0.105 nan 8.360 nan 0.000 0.456 300 S N 1.206 116.908 115.700 0.004 0.000 2.549 300 S HA 0.084 4.554 4.470 -0.000 0.000 0.286 300 S C -1.729 172.895 174.600 0.041 0.000 1.314 300 S CA -0.695 57.507 58.200 0.004 0.000 1.062 300 S CB 0.476 63.687 63.200 0.018 0.000 0.865 300 S HN 0.477 nan 8.310 nan 0.000 0.498 301 P HA 0.043 nan 4.420 nan 0.000 0.217 301 P C 0.158 177.624 177.300 0.277 0.000 1.151 301 P CA 1.226 64.407 63.100 0.137 0.000 0.828 301 P CB 0.152 31.870 31.700 0.029 0.000 0.788 302 E N -1.448 118.878 120.200 0.209 0.000 2.263 302 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 302 E C 0.503 177.163 176.600 0.100 0.000 0.923 302 E CA -0.213 56.318 56.400 0.218 0.000 0.802 302 E CB 1.566 31.406 29.700 0.233 0.000 1.228 302 E HN -0.046 nan 8.360 nan 0.000 0.417 303 S N 0.173 115.904 115.700 0.051 0.000 2.526 303 S HA 0.163 4.633 4.470 -0.000 0.000 0.220 303 S C 0.617 175.229 174.600 0.019 0.000 1.017 303 S CA -0.127 58.078 58.200 0.008 0.000 0.930 303 S CB 0.337 63.508 63.200 -0.047 0.000 0.856 303 S HN 0.363 nan 8.310 nan 0.000 0.497 304 N N 0.435 119.161 118.700 0.043 0.000 3.157 304 N HA 0.474 5.214 4.740 -0.000 0.000 0.291 304 N C -1.385 174.158 175.510 0.054 0.000 1.515 304 N CA -0.988 52.085 53.050 0.038 0.000 0.807 304 N CB 1.199 39.703 38.487 0.029 0.000 1.672 304 N HN 0.126 nan 8.380 nan 0.000 0.592 305 I N 1.229 121.821 120.570 0.037 0.000 2.618 305 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 305 I C 0.259 176.407 176.117 0.052 0.000 1.146 305 I CA 0.107 61.425 61.300 0.030 0.000 1.425 305 I CB 0.317 38.323 38.000 0.011 0.000 1.383 305 I HN 0.465 nan 8.210 nan 0.000 0.562 306 A N 4.187 127.042 122.820 0.059 0.000 2.488 306 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 306 A C -0.206 177.419 177.584 0.068 0.000 1.044 306 A CA -0.635 51.459 52.037 0.096 0.000 0.693 306 A CB 1.075 20.192 19.000 0.194 0.000 1.272 306 A HN 0.642 nan 8.150 nan 0.000 0.402 307 T N 2.631 117.216 114.554 0.052 0.000 2.738 307 T HA 0.155 4.505 4.350 -0.000 0.000 0.277 307 T C 0.414 175.151 174.700 0.062 0.000 0.981 307 T CA 0.540 62.651 62.100 0.018 0.000 1.211 307 T CB -0.561 68.312 68.868 0.008 0.000 0.932 307 T HN 0.580 nan 8.240 nan 0.000 0.522 308 L N 5.367 126.561 121.223 -0.048 0.000 2.410 308 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 308 L C 0.364 177.218 176.870 -0.028 0.000 1.144 308 L CA -0.063 54.718 54.840 -0.099 0.000 0.863 308 L CB 0.360 42.123 42.059 -0.493 0.000 1.140 308 L HN 0.829 nan 8.230 nan 0.000 0.463 309 T N 0.215 114.861 114.554 0.153 0.000 3.011 309 T HA 0.396 4.746 4.350 -0.000 0.000 0.303 309 T C -0.234 174.538 174.700 0.119 0.000 0.997 309 T CA -0.482 61.648 62.100 0.051 0.000 1.007 309 T CB 1.375 70.256 68.868 0.022 0.000 1.017 309 T HN 0.657 nan 8.240 nan 0.000 0.443 310 T N 0.793 115.323 114.554 -0.040 0.000 2.799 310 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 310 T C 0.556 175.285 174.700 0.049 0.000 0.973 310 T CA -0.540 61.560 62.100 -0.000 0.000 1.035 310 T CB 1.158 69.871 68.868 -0.259 0.000 0.932 310 T HN 0.951 nan 8.240 nan 0.000 0.469 311 S N 4.271 120.039 115.700 0.114 0.000 2.558 311 S HA 0.187 4.657 4.470 -0.000 0.000 0.287 311 S C -2.307 172.319 174.600 0.044 0.000 1.321 311 S CA -0.907 57.352 58.200 0.098 0.000 1.048 311 S CB -0.635 62.669 63.200 0.174 0.000 0.844 311 S HN 0.662 nan 8.310 nan 0.000 0.512 312 P HA 0.119 nan 4.420 nan 0.000 0.261 312 P C -1.040 176.002 177.300 -0.431 0.000 1.183 312 P CA 0.228 63.147 63.100 -0.301 0.000 0.761 312 P CB -0.086 31.479 31.700 -0.226 0.000 0.785 313 F N 5.928 125.604 119.950 -0.458 0.000 2.427 313 F HA 0.510 5.037 4.527 0.000 0.000 0.348 313 F C -1.115 174.547 175.800 -0.230 0.000 1.125 313 F CA -1.477 56.276 58.000 -0.410 0.000 0.989 313 F CB 0.383 39.338 39.000 -0.076 0.000 1.165 313 F HN 0.116 nan 8.300 nan 0.000 0.442 314 F N 7.316 126.945 119.950 -0.535 0.000 2.379 314 F HA 0.636 5.163 4.527 -0.000 0.000 0.332 314 F C -0.271 175.107 175.800 -0.703 0.000 1.096 314 F CA -0.854 56.846 58.000 -0.500 0.000 1.105 314 F CB 0.878 39.737 39.000 -0.236 0.000 1.189 314 F HN 0.479 nan 8.300 nan 0.000 0.515 315 F N -1.354 118.395 119.950 -0.334 0.000 2.923 315 F HA 0.873 5.400 4.527 -0.000 0.000 0.323 315 F C -1.147 174.547 175.800 -0.177 0.000 1.189 315 F CA -1.326 56.492 58.000 -0.303 0.000 0.930 315 F CB 1.602 40.416 39.000 -0.310 0.000 1.414 315 F HN 0.294 nan 8.300 nan 0.000 0.496 316 S N -0.174 115.602 115.700 0.127 0.000 2.542 316 S HA 0.606 5.076 4.470 -0.000 0.000 0.276 316 S C -2.109 172.562 174.600 0.118 0.000 1.148 316 S CA -0.739 57.435 58.200 -0.044 0.000 0.886 316 S CB 1.630 64.801 63.200 -0.048 0.000 1.109 316 S HN 0.972 nan 8.310 nan 0.000 0.458 317 Y N -0.450 119.959 120.300 0.181 0.000 2.609 317 Y HA 0.758 5.308 4.550 -0.000 0.000 0.342 317 Y C -0.849 175.188 175.900 0.228 0.000 1.058 317 Y CA -1.904 56.317 58.100 0.203 0.000 1.055 317 Y CB 0.143 38.646 38.460 0.072 0.000 1.292 317 Y HN 0.552 nan 8.280 nan 0.000 0.476 318 I N 4.363 125.304 120.570 0.618 0.000 2.533 318 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 318 I C 0.560 176.867 176.117 0.317 0.000 1.109 318 I CA -0.131 61.357 61.300 0.314 0.000 1.412 318 I CB 0.421 38.456 38.000 0.058 0.000 1.396 318 I HN 0.739 nan 8.210 nan 0.000 0.543 319 R N 4.462 125.089 120.500 0.211 0.000 2.674 319 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 319 R C -0.459 175.859 176.300 0.031 0.000 1.016 319 R CA -0.866 55.321 56.100 0.145 0.000 1.062 319 R CB 1.106 31.485 30.300 0.131 0.000 1.142 319 R HN 0.377 nan 8.270 nan 0.000 0.517 320 E N 0.754 120.949 120.200 -0.009 0.000 2.390 320 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 320 E C -0.830 175.757 176.600 -0.022 0.000 1.076 320 E CA -0.097 56.301 56.400 -0.003 0.000 0.905 320 E CB 0.719 30.411 29.700 -0.013 0.000 0.984 320 E HN 0.440 nan 8.360 nan 0.000 0.427 321 D N 2.314 122.713 120.400 -0.001 0.000 2.377 321 D HA 0.212 4.852 4.640 -0.000 0.000 0.245 321 D C -0.365 175.929 176.300 -0.009 0.000 1.196 321 D CA 0.298 54.291 54.000 -0.011 0.000 0.962 321 D CB 0.414 41.214 40.800 -0.000 0.000 1.127 321 D HN 0.413 nan 8.370 nan 0.000 0.471 322 D N 0.000 120.390 120.400 -0.016 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 322 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 322 D CB 0.000 40.809 40.800 0.016 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683