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_K DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS XXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR EDDN 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.587 174.600 -0.022 0.000 1.055 130 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 130 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 131 I N 0.511 121.077 120.570 -0.007 0.000 2.353 131 I HA 0.730 4.900 4.170 0.000 0.000 0.293 131 I C 0.634 176.778 176.117 0.045 0.000 0.992 131 I CA -0.618 60.691 61.300 0.014 0.000 1.268 131 I CB 0.646 38.672 38.000 0.043 0.000 1.387 131 I HN 0.694 nan 8.210 nan 0.000 0.478 132 N N 1.461 120.182 118.700 0.034 0.000 2.564 132 N HA 0.081 4.821 4.740 0.000 0.000 0.202 132 N C 0.205 175.824 175.510 0.182 0.000 1.052 132 N CA 0.681 53.761 53.050 0.050 0.000 0.872 132 N CB 0.632 39.096 38.487 -0.038 0.000 1.303 132 N HN 0.760 nan 8.380 nan 0.000 0.440 133 T N 1.480 116.026 114.554 -0.014 0.000 2.867 133 T HA 0.457 4.807 4.350 0.000 0.000 0.282 133 T C -1.050 173.396 174.700 -0.423 0.000 1.000 133 T CA -0.341 61.638 62.100 -0.201 0.000 1.042 133 T CB 2.193 70.744 68.868 -0.528 0.000 0.973 133 T HN -0.068 nan 8.240 nan 0.000 0.465 134 L N 5.539 126.421 121.223 -0.568 0.000 2.372 134 L HA 0.805 5.145 4.340 0.000 0.000 0.274 134 L C -1.647 175.143 176.870 -0.134 0.000 0.988 134 L CA -0.356 54.096 54.840 -0.647 0.000 0.833 134 L CB 0.785 41.993 42.059 -1.417 0.000 1.236 134 L HN 0.824 nan 8.230 nan 0.000 0.410 135 W N 2.541 123.761 121.300 -0.133 0.000 3.018 135 W HA 0.613 5.274 4.660 0.000 0.000 0.382 135 W C 0.116 176.632 176.519 -0.004 0.000 1.161 135 W CA -0.375 56.948 57.345 -0.037 0.000 1.144 135 W CB 0.085 29.527 29.460 -0.030 0.000 1.499 135 W HN 0.469 nan 8.180 nan 0.000 0.596 136 T N -0.910 113.701 114.554 0.094 0.000 3.081 136 T HA 0.467 4.817 4.350 0.000 0.000 0.250 136 T C 0.918 175.384 174.700 -0.390 0.000 1.100 136 T CA 0.720 62.771 62.100 -0.083 0.000 1.038 136 T CB -0.686 68.151 68.868 -0.053 0.000 0.962 136 T HN 1.973 nan 8.240 nan 0.000 0.516 137 G N 1.326 109.452 108.800 -1.124 0.000 2.712 137 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 137 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 137 G C -0.610 173.714 174.900 -0.960 0.000 1.321 137 G CA -0.730 43.509 45.100 -1.434 0.000 0.813 137 G HN 0.579 nan 8.290 nan 0.000 0.599 138 I N 0.943 120.993 120.570 -0.868 0.000 2.556 138 I HA 0.265 4.435 4.170 0.000 0.000 0.284 138 I C 1.096 177.052 176.117 -0.269 0.000 1.114 138 I CA 0.198 61.211 61.300 -0.477 0.000 1.418 138 I CB 1.107 38.906 38.000 -0.335 0.000 1.394 138 I HN 0.808 nan 8.210 nan 0.000 0.552 139 K N 3.681 123.971 120.400 -0.182 0.000 3.419 139 K HA -0.139 4.181 4.320 0.000 0.000 0.272 139 K C -2.389 174.142 176.600 -0.116 0.000 0.973 139 K CA -0.012 56.206 56.287 -0.115 0.000 0.749 139 K CB -1.203 31.244 32.500 -0.087 0.000 1.403 139 K HN 0.365 nan 8.250 nan 0.000 0.456 140 P HA 0.230 nan 4.420 nan 0.000 0.273 140 P C -2.374 174.880 177.300 -0.077 0.000 1.250 140 P CA -1.172 61.860 63.100 -0.112 0.000 0.793 140 P CB 0.262 31.893 31.700 -0.115 0.000 1.011 141 P HA 0.293 nan 4.420 nan 0.000 0.276 141 P C -2.516 174.756 177.300 -0.046 0.000 1.261 141 P CA -1.859 61.212 63.100 -0.048 0.000 0.800 141 P CB -1.233 30.444 31.700 -0.039 0.000 1.066 142 P HA -0.025 nan 4.420 nan 0.000 0.258 142 P C 0.104 177.384 177.300 -0.033 0.000 1.172 142 P CA 0.825 63.901 63.100 -0.040 0.000 0.762 142 P CB -0.263 31.416 31.700 -0.035 0.000 0.764 143 N N 1.609 120.289 118.700 -0.033 0.000 2.116 143 N HA 0.089 4.829 4.740 0.000 0.000 0.230 143 N C -0.765 174.737 175.510 -0.013 0.000 1.326 143 N CA -0.305 52.732 53.050 -0.022 0.000 0.867 143 N CB -0.460 38.012 38.487 -0.025 0.000 1.174 143 N HN 0.369 nan 8.380 nan 0.000 0.506 144 C N -1.384 117.906 119.300 -0.017 0.000 3.285 144 C HA 0.638 5.099 4.460 0.000 0.000 0.325 144 C C -1.401 173.584 174.990 -0.009 0.000 1.304 144 C CA -0.964 58.051 59.018 -0.005 0.000 1.319 144 C CB 1.278 29.020 27.740 0.003 0.000 1.640 144 C HN 0.232 nan 8.230 nan 0.000 0.477 145 Q N 1.242 121.044 119.800 0.004 0.000 2.347 145 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 145 Q C 0.293 176.299 176.000 0.011 0.000 0.980 145 Q CA -0.367 55.438 55.803 0.004 0.000 0.867 145 Q CB 2.072 30.817 28.738 0.011 0.000 1.242 145 Q HN 0.759 nan 8.270 nan 0.000 0.453 146 I N 1.021 121.590 120.570 -0.002 0.000 2.729 146 I HA 0.017 4.187 4.170 0.000 0.000 0.256 146 I C 0.411 176.534 176.117 0.010 0.000 1.115 146 I CA 0.348 61.650 61.300 0.004 0.000 1.446 146 I CB 0.760 38.743 38.000 -0.027 0.000 1.176 146 I HN 0.310 nan 8.210 nan 0.000 0.446 147 V N 2.129 122.042 119.914 -0.002 0.000 2.649 147 V HA 0.272 4.392 4.120 0.000 0.000 0.292 147 V C 0.608 176.708 176.094 0.010 0.000 1.055 147 V CA -0.545 61.757 62.300 0.003 0.000 1.023 147 V CB 0.757 32.576 31.823 -0.007 0.000 0.992 147 V HN 0.406 nan 8.190 nan 0.000 0.480 148 E N 3.017 123.226 120.200 0.015 0.000 2.384 148 E HA 0.237 4.587 4.350 0.000 0.000 0.266 148 E C 0.512 177.119 176.600 0.011 0.000 1.012 148 E CA -0.196 56.214 56.400 0.017 0.000 0.901 148 E CB -0.237 29.475 29.700 0.020 0.000 0.967 148 E HN 0.884 nan 8.360 nan 0.000 0.435 149 N N 0.373 119.080 118.700 0.012 0.000 2.726 149 N HA -0.125 4.615 4.740 0.000 0.000 0.253 149 N C -0.593 174.919 175.510 0.004 0.000 1.059 149 N CA 1.340 54.394 53.050 0.008 0.000 0.701 149 N CB -1.507 36.984 38.487 0.007 0.000 0.899 149 N HN 0.742 nan 8.380 nan 0.000 0.548 150 T N -1.386 113.170 114.554 0.003 0.000 2.841 150 T HA 0.384 4.734 4.350 0.000 0.000 0.283 150 T C 0.637 175.337 174.700 -0.000 0.000 1.000 150 T CA -0.643 61.457 62.100 -0.001 0.000 0.977 150 T CB 1.067 69.933 68.868 -0.005 0.000 0.979 150 T HN -0.020 nan 8.240 nan 0.000 0.446 151 D N 2.003 122.402 120.400 -0.002 0.000 2.277 151 D HA 0.087 4.727 4.640 0.000 0.000 0.208 151 D C 1.225 177.523 176.300 -0.003 0.000 0.962 151 D CA 0.929 54.928 54.000 -0.001 0.000 0.865 151 D CB 0.175 40.974 40.800 -0.002 0.000 0.939 151 D HN 0.716 nan 8.370 nan 0.000 0.510 152 T N -1.582 112.968 114.554 -0.006 0.000 2.945 152 T HA 0.458 4.808 4.350 0.000 0.000 0.286 152 T C 0.032 174.725 174.700 -0.011 0.000 1.025 152 T CA -1.078 61.016 62.100 -0.009 0.000 1.039 152 T CB 1.481 70.341 68.868 -0.012 0.000 1.068 152 T HN -0.292 nan 8.240 nan 0.000 0.497 153 N N 2.134 120.825 118.700 -0.014 0.000 2.488 153 N HA 0.308 5.048 4.740 0.000 0.000 0.274 153 N C -0.057 175.437 175.510 -0.027 0.000 1.111 153 N CA -0.604 52.435 53.050 -0.018 0.000 0.974 153 N CB 1.080 39.557 38.487 -0.018 0.000 1.089 153 N HN 0.855 nan 8.380 nan 0.000 0.465 154 D N -0.840 119.540 120.400 -0.034 0.000 2.563 154 D HA 0.211 4.851 4.640 0.000 0.000 0.237 154 D C 0.179 176.439 176.300 -0.066 0.000 1.282 154 D CA -0.462 53.510 54.000 -0.047 0.000 0.816 154 D CB -0.066 40.707 40.800 -0.045 0.000 1.066 154 D HN 0.427 nan 8.370 nan 0.000 0.501 155 G N -0.202 108.560 108.800 -0.064 0.000 2.620 155 G HA2 0.532 4.492 3.960 0.000 0.000 0.301 155 G HA3 0.532 4.492 3.960 0.000 0.000 0.301 155 G C -1.087 173.765 174.900 -0.079 0.000 1.347 155 G CA -1.008 44.039 45.100 -0.088 0.000 0.971 155 G HN -0.033 nan 8.290 nan 0.000 0.488 156 K N 1.545 121.886 120.400 -0.097 0.000 2.419 156 K HA 0.252 4.572 4.320 0.000 0.000 0.244 156 K C -0.823 175.721 176.600 -0.094 0.000 1.045 156 K CA -0.651 55.586 56.287 -0.084 0.000 1.004 156 K CB 1.647 34.100 32.500 -0.078 0.000 1.376 156 K HN 0.290 nan 8.250 nan 0.000 0.460 157 L N 2.527 123.704 121.223 -0.076 0.000 2.278 157 L HA 0.185 4.525 4.340 0.000 0.000 0.287 157 L C -0.500 176.347 176.870 -0.039 0.000 1.072 157 L CA 0.548 55.346 54.840 -0.071 0.000 0.819 157 L CB 0.937 42.969 42.059 -0.046 0.000 1.176 157 L HN 0.350 nan 8.230 nan 0.000 0.435 158 T N 6.914 121.459 114.554 -0.016 0.000 2.728 158 T HA 0.514 4.864 4.350 0.000 0.000 0.296 158 T C -0.693 174.080 174.700 0.122 0.000 0.940 158 T CA -0.100 62.024 62.100 0.041 0.000 1.013 158 T CB 0.563 69.490 68.868 0.098 0.000 0.912 158 T HN 0.476 nan 8.240 nan 0.000 0.484 159 L N 5.473 126.780 121.223 0.140 0.000 2.409 159 L HA 0.736 5.077 4.340 0.000 0.000 0.272 159 L C -1.347 175.707 176.870 0.308 0.000 0.980 159 L CA -0.655 54.326 54.840 0.235 0.000 0.826 159 L CB 1.801 43.979 42.059 0.199 0.000 1.268 159 L HN 0.406 nan 8.230 nan 0.000 0.407 160 V N 6.182 126.314 119.914 0.364 0.000 2.487 160 V HA 0.542 4.662 4.120 0.000 0.000 0.298 160 V C -0.373 175.850 176.094 0.215 0.000 1.028 160 V CA -0.530 61.966 62.300 0.326 0.000 0.860 160 V CB 1.651 33.642 31.823 0.281 0.000 0.991 160 V HN 0.631 nan 8.190 nan 0.000 0.427 161 L N 5.148 126.465 121.223 0.156 0.000 2.333 161 L HA 0.725 5.065 4.340 0.000 0.000 0.280 161 L C -0.835 176.110 176.870 0.126 0.000 1.004 161 L CA -0.754 54.160 54.840 0.123 0.000 0.820 161 L CB 2.118 44.300 42.059 0.206 0.000 1.247 161 L HN 0.361 nan 8.230 nan 0.000 0.416 162 V N 3.125 123.087 119.914 0.080 0.000 2.540 162 V HA 0.308 4.428 4.120 0.000 0.000 0.302 162 V C 0.001 176.109 176.094 0.024 0.000 1.035 162 V CA -1.014 61.335 62.300 0.082 0.000 0.873 162 V CB 2.204 34.010 31.823 -0.029 0.000 0.992 162 V HN 0.625 nan 8.190 nan 0.000 0.428 163 K N 3.612 124.011 120.400 -0.002 0.000 2.416 163 K HA 0.228 4.548 4.320 0.000 0.000 0.283 163 K C -0.353 176.169 176.600 -0.131 0.000 1.037 163 K CA 0.056 56.230 56.287 -0.187 0.000 0.995 163 K CB 0.272 32.563 32.500 -0.347 0.000 0.938 163 K HN 0.567 nan 8.250 nan 0.000 0.475 164 N N 2.176 120.797 118.700 -0.132 0.000 2.621 164 N HA 0.200 4.940 4.740 0.000 0.000 0.271 164 N C -0.049 175.406 175.510 -0.092 0.000 1.181 164 N CA 0.739 53.727 53.050 -0.103 0.000 0.805 164 N CB 1.000 39.428 38.487 -0.097 0.000 1.351 164 N HN 0.761 nan 8.380 nan 0.000 0.539 165 G N 2.547 111.297 108.800 -0.084 0.000 2.583 165 G HA2 -0.311 3.650 3.960 0.000 0.000 0.292 165 G HA3 -0.311 3.650 3.960 0.000 0.000 0.292 165 G C 0.927 175.784 174.900 -0.071 0.000 1.203 165 G CA 0.325 45.384 45.100 -0.068 0.000 0.987 165 G HN 0.911 nan 8.290 nan 0.000 0.554 166 G N -0.134 108.636 108.800 -0.051 0.000 2.712 166 G HA2 0.476 4.436 3.960 0.000 0.000 0.212 166 G HA3 0.476 4.436 3.960 0.000 0.000 0.212 166 G C 0.811 175.692 174.900 -0.031 0.000 1.142 166 G CA 1.234 46.311 45.100 -0.039 0.000 0.789 166 G HN 0.788 nan 8.290 nan 0.000 0.535 167 L N -0.986 120.208 121.223 -0.049 0.000 2.347 167 L HA 0.740 5.080 4.340 0.000 0.000 0.268 167 L C -0.500 176.280 176.870 -0.149 0.000 1.019 167 L CA -1.260 53.543 54.840 -0.062 0.000 0.806 167 L CB 1.694 43.725 42.059 -0.047 0.000 1.339 167 L HN -0.267 nan 8.230 nan 0.000 0.463 168 V N 0.324 120.067 119.914 -0.284 0.000 2.588 168 V HA 0.378 4.498 4.120 0.000 0.000 0.304 168 V C -0.771 175.090 176.094 -0.388 0.000 1.042 168 V CA -0.662 61.418 62.300 -0.367 0.000 0.877 168 V CB 1.803 33.285 31.823 -0.568 0.000 0.996 168 V HN 0.628 nan 8.190 nan 0.000 0.425 169 N N 2.997 121.536 118.700 -0.268 0.000 2.472 169 N HA 0.589 5.329 4.740 0.000 0.000 0.277 169 N C 0.125 175.401 175.510 -0.390 0.000 1.081 169 N CA 0.062 52.940 53.050 -0.287 0.000 0.973 169 N CB 1.862 40.241 38.487 -0.180 0.000 1.105 169 N HN 0.886 nan 8.380 nan 0.000 0.470 170 G N 0.619 108.972 108.800 -0.744 0.000 2.452 170 G HA2 0.499 4.459 3.960 0.000 0.000 0.324 170 G HA3 0.499 4.459 3.960 0.000 0.000 0.324 170 G C -1.820 172.729 174.900 -0.584 0.000 1.214 170 G CA -0.290 44.084 45.100 -1.210 0.000 0.947 170 G HN 0.454 nan 8.290 nan 0.000 0.478 171 Y N 1.817 121.990 120.300 -0.211 0.000 2.361 171 Y HA 0.600 5.150 4.550 0.000 0.000 0.328 171 Y C -1.532 174.500 175.900 0.220 0.000 1.044 171 Y CA -1.197 56.972 58.100 0.115 0.000 1.085 171 Y CB 2.150 40.714 38.460 0.174 0.000 1.194 171 Y HN 0.614 nan 8.280 nan 0.000 0.438 172 V N 6.949 126.887 119.914 0.040 0.000 2.612 172 V HA 0.752 4.872 4.120 0.000 0.000 0.301 172 V C -1.382 174.727 176.094 0.025 0.000 1.059 172 V CA 0.238 62.618 62.300 0.134 0.000 0.886 172 V CB 1.651 33.607 31.823 0.223 0.000 1.007 172 V HN 0.965 nan 8.190 nan 0.000 0.426 173 S N 6.984 122.691 115.700 0.012 0.000 2.600 173 S HA 0.931 5.401 4.470 0.000 0.000 0.300 173 S C -1.312 173.230 174.600 -0.097 0.000 1.087 173 S CA -0.775 57.413 58.200 -0.021 0.000 0.965 173 S CB 2.071 65.255 63.200 -0.026 0.000 1.089 173 S HN 1.126 nan 8.310 nan 0.000 0.496 174 L N 1.657 122.731 121.223 -0.249 0.000 2.422 174 L HA 0.833 5.173 4.340 0.000 0.000 0.264 174 L C -1.638 175.065 176.870 -0.278 0.000 0.984 174 L CA -0.531 54.084 54.840 -0.375 0.000 0.819 174 L CB 2.131 43.691 42.059 -0.832 0.000 1.330 174 L HN 0.728 nan 8.230 nan 0.000 0.410 175 V N 2.823 122.607 119.914 -0.217 0.000 2.638 175 V HA 0.741 4.861 4.120 0.000 0.000 0.306 175 V C 0.400 176.395 176.094 -0.164 0.000 1.052 175 V CA -0.544 61.659 62.300 -0.161 0.000 0.885 175 V CB 1.612 33.373 31.823 -0.104 0.000 0.999 175 V HN 0.916 nan 8.190 nan 0.000 0.424 176 G N 2.056 110.758 108.800 -0.164 0.000 2.370 176 G HA2 0.472 4.432 3.960 0.000 0.000 0.272 176 G HA3 0.472 4.432 3.960 0.000 0.000 0.272 176 G C 0.400 175.235 174.900 -0.109 0.000 1.208 176 G CA -0.094 44.911 45.100 -0.159 0.000 0.856 176 G HN 0.549 nan 8.290 nan 0.000 0.500 177 V N 2.006 121.863 119.914 -0.096 0.000 2.721 177 V HA 0.069 4.189 4.120 0.000 0.000 0.236 177 V C 1.761 177.820 176.094 -0.060 0.000 1.116 177 V CA 1.208 63.467 62.300 -0.069 0.000 1.148 177 V CB -0.299 31.488 31.823 -0.060 0.000 0.886 177 V HN 0.819 nan 8.190 nan 0.000 0.490 178 S N 0.571 116.235 115.700 -0.061 0.000 2.585 178 S HA 0.050 4.520 4.470 0.000 0.000 0.273 178 S C 0.712 175.280 174.600 -0.054 0.000 1.339 178 S CA -0.264 57.906 58.200 -0.050 0.000 1.028 178 S CB 0.780 63.953 63.200 -0.045 0.000 0.906 178 S HN 0.365 nan 8.310 nan 0.000 0.528 179 D N 1.917 122.293 120.400 -0.040 0.000 2.123 179 D HA -0.111 4.530 4.640 0.000 0.000 0.196 179 D C 2.258 178.532 176.300 -0.043 0.000 0.992 179 D CA 2.121 56.099 54.000 -0.037 0.000 0.833 179 D CB -0.946 39.839 40.800 -0.025 0.000 0.954 179 D HN 0.899 nan 8.370 nan 0.000 0.455 180 T N -1.200 113.331 114.554 -0.040 0.000 2.759 180 T HA -0.110 4.240 4.350 0.000 0.000 0.269 180 T C 2.202 176.867 174.700 -0.059 0.000 1.042 180 T CA 0.887 62.964 62.100 -0.039 0.000 1.140 180 T CB -0.664 68.186 68.868 -0.029 0.000 0.864 180 T HN -0.027 nan 8.240 nan 0.000 0.455 181 V N 2.643 122.508 119.914 -0.081 0.000 2.379 181 V HA -0.060 4.060 4.120 0.000 0.000 0.245 181 V C 2.229 178.214 176.094 -0.183 0.000 1.044 181 V CA 1.490 63.712 62.300 -0.129 0.000 1.036 181 V CB -0.640 31.100 31.823 -0.138 0.000 0.664 181 V HN 0.503 nan 8.190 nan 0.000 0.453 182 N N -0.019 118.595 118.700 -0.142 0.000 2.571 182 N HA -0.068 4.672 4.740 0.000 0.000 0.189 182 N C 1.519 176.969 175.510 -0.100 0.000 1.154 182 N CA 0.569 53.533 53.050 -0.143 0.000 0.907 182 N CB 0.064 38.500 38.487 -0.084 0.000 0.977 182 N HN 0.601 nan 8.380 nan 0.000 0.449 183 Q N -0.505 119.247 119.800 -0.081 0.000 2.352 183 Q HA 0.261 4.601 4.340 0.000 0.000 0.212 183 Q C 1.664 177.654 176.000 -0.017 0.000 0.888 183 Q CA -0.114 55.669 55.803 -0.033 0.000 0.934 183 Q CB 0.328 29.055 28.738 -0.019 0.000 1.093 183 Q HN 0.369 nan 8.270 nan 0.000 0.523 184 M N -0.166 119.394 119.600 -0.066 0.000 2.149 184 M HA -0.137 4.343 4.480 0.000 0.000 0.261 184 M C 0.645 177.075 176.300 0.217 0.000 1.064 184 M CA 1.409 56.717 55.300 0.013 0.000 1.102 184 M CB -0.138 32.415 32.600 -0.078 0.000 1.369 184 M HN 0.125 nan 8.290 nan 0.000 0.408 185 F N 0.435 120.308 119.950 -0.128 0.000 2.693 185 F HA 0.087 4.614 4.527 0.000 0.000 0.303 185 F C 2.138 177.884 175.800 -0.089 0.000 1.143 185 F CA 0.390 58.288 58.000 -0.169 0.000 1.389 185 F CB -1.572 37.207 39.000 -0.367 0.000 1.060 185 F HN 0.196 nan 8.300 nan 0.000 0.535 186 T N -3.276 111.350 114.554 0.120 0.000 3.144 186 T HA 0.129 4.479 4.350 0.000 0.000 0.249 186 T C 0.653 175.379 174.700 0.043 0.000 1.089 186 T CA 0.036 62.177 62.100 0.068 0.000 0.989 186 T CB 0.202 69.097 68.868 0.046 0.000 0.992 186 T HN -0.073 nan 8.240 nan 0.000 0.540 187 Q N 0.719 120.546 119.800 0.045 0.000 2.297 187 Q HA 0.480 4.820 4.340 0.000 0.000 0.269 187 Q C 0.675 176.668 176.000 -0.012 0.000 1.051 187 Q CA -0.667 55.148 55.803 0.019 0.000 0.869 187 Q CB 1.905 30.660 28.738 0.027 0.000 1.346 187 Q HN 0.153 nan 8.270 nan 0.000 0.457 188 K N 0.217 120.606 120.400 -0.017 0.000 2.280 188 K HA -0.046 4.275 4.320 0.000 0.000 0.202 188 K C 0.198 176.761 176.600 -0.062 0.000 1.047 188 K CA 0.889 57.154 56.287 -0.036 0.000 0.942 188 K CB 0.283 32.770 32.500 -0.023 0.000 0.739 188 K HN 0.664 nan 8.250 nan 0.000 0.457 189 S N -1.529 114.142 115.700 -0.048 0.000 2.556 189 S HA 0.698 5.168 4.470 0.000 0.000 0.280 189 S C -1.246 173.351 174.600 -0.006 0.000 1.141 189 S CA -0.964 57.203 58.200 -0.055 0.000 0.883 189 S CB 2.006 65.183 63.200 -0.039 0.000 1.103 189 S HN 0.083 nan 8.310 nan 0.000 0.453 190 A N 1.314 124.142 122.820 0.015 0.000 2.593 190 A HA 0.977 5.297 4.320 0.000 0.000 0.290 190 A C -0.668 176.978 177.584 0.103 0.000 1.126 190 A CA -0.874 51.215 52.037 0.085 0.000 0.695 190 A CB 1.572 20.678 19.000 0.177 0.000 1.290 190 A HN 1.045 nan 8.150 nan 0.000 0.414 191 T N 0.681 115.301 114.554 0.110 0.000 2.900 191 T HA 0.673 5.023 4.350 0.000 0.000 0.295 191 T C -0.950 173.833 174.700 0.138 0.000 1.044 191 T CA -0.127 62.046 62.100 0.121 0.000 0.995 191 T CB 1.028 69.945 68.868 0.082 0.000 1.072 191 T HN 0.488 nan 8.240 nan 0.000 0.473 192 I N 2.379 123.066 120.570 0.196 0.000 2.478 192 I HA 0.403 4.573 4.170 0.000 0.000 0.287 192 I C -0.618 175.657 176.117 0.263 0.000 1.042 192 I CA -0.665 60.757 61.300 0.204 0.000 1.067 192 I CB 2.297 40.414 38.000 0.195 0.000 1.233 192 I HN 0.474 nan 8.210 nan 0.000 0.431 193 Q N 7.620 127.530 119.800 0.184 0.000 2.320 193 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 193 Q C -2.038 174.055 176.000 0.155 0.000 1.023 193 Q CA -0.593 55.305 55.803 0.158 0.000 0.744 193 Q CB 1.727 30.519 28.738 0.089 0.000 1.246 193 Q HN 0.639 nan 8.270 nan 0.000 0.462 194 L N 4.989 126.340 121.223 0.213 0.000 2.305 194 L HA 0.645 4.985 4.340 0.000 0.000 0.284 194 L C -0.365 176.574 176.870 0.115 0.000 1.013 194 L CA -0.823 54.129 54.840 0.186 0.000 0.819 194 L CB 1.365 43.591 42.059 0.278 0.000 1.227 194 L HN 0.583 nan 8.230 nan 0.000 0.417 195 R N 4.538 125.034 120.500 -0.006 0.000 2.494 195 R HA 0.751 5.091 4.340 0.000 0.000 0.305 195 R C -1.434 174.667 176.300 -0.330 0.000 0.959 195 R CA -0.831 55.139 56.100 -0.217 0.000 0.864 195 R CB 1.693 31.797 30.300 -0.327 0.000 1.159 195 R HN 0.502 nan 8.270 nan 0.000 0.446 196 L N 3.456 124.457 121.223 -0.370 0.000 2.313 196 L HA 0.512 4.853 4.340 0.000 0.000 0.283 196 L C -0.996 175.554 176.870 -0.533 0.000 1.013 196 L CA -1.138 53.491 54.840 -0.352 0.000 0.816 196 L CB 0.784 42.800 42.059 -0.073 0.000 1.236 196 L HN 0.567 nan 8.230 nan 0.000 0.419 197 Y N 2.132 122.277 120.300 -0.258 0.000 2.487 197 Y HA 0.668 5.219 4.550 0.000 0.000 0.337 197 Y C -0.329 175.329 175.900 -0.404 0.000 1.076 197 Y CA -0.621 57.402 58.100 -0.128 0.000 1.115 197 Y CB 1.843 40.291 38.460 -0.020 0.000 1.235 197 Y HN 0.272 nan 8.280 nan 0.000 0.468 198 F N 0.276 120.429 119.950 0.338 0.000 2.588 198 F HA 0.350 4.878 4.527 0.000 0.000 0.314 198 F C -0.333 175.623 175.800 0.260 0.000 1.069 198 F CA -1.256 56.912 58.000 0.280 0.000 0.931 198 F CB 1.501 40.682 39.000 0.302 0.000 1.260 198 F HN 0.511 nan 8.300 nan 0.000 0.465 199 D N -0.869 119.763 120.400 0.386 0.000 2.478 199 D HA 0.175 4.815 4.640 0.000 0.000 0.269 199 D C 1.056 177.553 176.300 0.327 0.000 1.232 199 D CA -0.287 53.868 54.000 0.259 0.000 1.059 199 D CB 0.250 41.153 40.800 0.173 0.000 1.104 199 D HN 0.423 nan 8.370 nan 0.000 0.566 200 S N -1.229 114.600 115.700 0.215 0.000 2.469 200 S HA -0.131 4.339 4.470 0.000 0.000 0.238 200 S C 1.531 176.291 174.600 0.266 0.000 0.998 200 S CA 0.753 59.098 58.200 0.241 0.000 0.957 200 S CB -0.588 62.684 63.200 0.120 0.000 0.764 200 S HN 0.374 nan 8.310 nan 0.000 0.514 201 S N 0.557 116.385 115.700 0.213 0.000 2.501 201 S HA 0.426 4.896 4.470 0.000 0.000 0.220 201 S C 1.455 176.146 174.600 0.152 0.000 0.997 201 S CA 0.419 58.715 58.200 0.161 0.000 0.919 201 S CB -0.045 63.233 63.200 0.131 0.000 0.778 201 S HN 1.077 nan 8.310 nan 0.000 0.523 202 G N 2.206 111.133 108.800 0.212 0.000 2.130 202 G HA2 -0.185 3.776 3.960 0.000 0.000 0.216 202 G HA3 -0.185 3.776 3.960 0.000 0.000 0.216 202 G C -0.414 174.675 174.900 0.315 0.000 0.999 202 G CA -0.527 44.650 45.100 0.128 0.000 0.686 202 G HN 0.408 nan 8.290 nan 0.000 0.515 203 N N -0.038 118.882 118.700 0.366 0.000 2.487 203 N HA 0.517 5.258 4.740 0.000 0.000 0.292 203 N C 0.143 175.864 175.510 0.351 0.000 1.108 203 N CA -0.667 52.586 53.050 0.337 0.000 0.956 203 N CB 1.827 40.428 38.487 0.190 0.000 1.176 203 N HN 0.248 nan 8.380 nan 0.000 0.484 204 L N 1.644 122.982 121.223 0.191 0.000 2.499 204 L HA 0.109 4.449 4.340 0.000 0.000 0.273 204 L C -0.231 176.604 176.870 -0.058 0.000 1.195 204 L CA 0.332 55.083 54.840 -0.149 0.000 0.882 204 L CB 0.019 42.012 42.059 -0.109 0.000 1.133 204 L HN 0.387 nan 8.230 nan 0.000 0.483 205 L N 5.739 126.904 121.223 -0.096 0.000 2.358 205 L HA 0.127 4.467 4.340 0.000 0.000 0.274 205 L C 1.271 178.138 176.870 -0.005 0.000 1.136 205 L CA -0.137 54.700 54.840 -0.006 0.000 0.970 205 L CB 0.078 42.156 42.059 0.031 0.000 1.314 205 L HN 0.750 nan 8.230 nan 0.000 0.427 206 T N -0.034 114.519 114.554 -0.002 0.000 3.541 206 T HA -0.042 4.308 4.350 0.000 0.000 0.255 206 T C 0.913 175.623 174.700 0.016 0.000 1.158 206 T CA 0.819 62.921 62.100 0.003 0.000 1.000 206 T CB -0.301 68.572 68.868 0.008 0.000 1.008 206 T HN 0.569 nan 8.240 nan 0.000 0.568 207 D N -0.185 120.229 120.400 0.023 0.000 2.766 207 D HA 0.052 4.693 4.640 0.000 0.000 0.284 207 D C 1.643 177.966 176.300 0.038 0.000 1.050 207 D CA 0.268 54.282 54.000 0.023 0.000 0.945 207 D CB 0.215 41.021 40.800 0.010 0.000 1.272 207 D HN 0.384 nan 8.370 nan 0.000 0.482 208 E N 1.256 121.486 120.200 0.052 0.000 2.208 208 E HA 0.041 4.391 4.350 0.000 0.000 0.193 208 E C 0.351 177.100 176.600 0.248 0.000 0.988 208 E CA 0.423 56.873 56.400 0.084 0.000 0.828 208 E CB 0.264 29.931 29.700 -0.054 0.000 0.763 208 E HN -0.045 nan 8.360 nan 0.000 0.478 209 S N 0.854 116.677 115.700 0.205 0.000 2.584 209 S HA 0.131 4.601 4.470 0.000 0.000 0.273 209 S C 0.505 175.146 174.600 0.070 0.000 1.311 209 S CA -0.537 57.741 58.200 0.130 0.000 1.034 209 S CB 1.045 64.244 63.200 -0.002 0.000 0.939 209 S HN 0.178 nan 8.310 nan 0.000 0.513 210 N N 0.480 119.210 118.700 0.050 0.000 2.459 210 N HA -0.002 4.739 4.740 0.000 0.000 0.181 210 N C 0.020 175.550 175.510 0.034 0.000 1.046 210 N CA 0.249 53.328 53.050 0.047 0.000 0.904 210 N CB -0.100 38.422 38.487 0.058 0.000 0.964 210 N HN 0.382 nan 8.380 nan 0.000 0.444 211 L N 1.263 122.501 121.223 0.026 0.000 2.315 211 L HA 0.182 4.522 4.340 0.000 0.000 0.283 211 L C 0.130 177.006 176.870 0.011 0.000 1.089 211 L CA 0.072 54.925 54.840 0.022 0.000 0.833 211 L CB 0.724 42.802 42.059 0.032 0.000 1.170 211 L HN -0.135 nan 8.230 nan 0.000 0.442 212 K N 6.758 127.164 120.400 0.011 0.000 2.493 212 K HA 0.431 4.751 4.320 0.000 0.000 0.207 212 K C -0.790 175.816 176.600 0.009 0.000 1.033 212 K CA 0.251 56.543 56.287 0.009 0.000 1.161 212 K CB -0.133 32.371 32.500 0.007 0.000 0.873 212 K HN 0.562 nan 8.250 nan 0.000 0.491 213 I N 1.491 122.068 120.570 0.013 0.000 2.610 213 I HA 0.205 4.375 4.170 0.000 0.000 0.289 213 I C -2.597 173.540 176.117 0.033 0.000 1.163 213 I CA -2.248 59.063 61.300 0.018 0.000 1.044 213 I CB 2.614 40.620 38.000 0.010 0.000 1.251 213 I HN -0.208 nan 8.210 nan 0.000 0.424 214 P HA 0.147 nan 4.420 nan 0.000 0.269 214 P C -0.424 176.930 177.300 0.090 0.000 1.211 214 P CA -0.039 63.100 63.100 0.066 0.000 0.781 214 P CB 0.585 32.324 31.700 0.066 0.000 0.877 215 L N 1.315 122.617 121.223 0.131 0.000 2.479 215 L HA 0.479 4.819 4.340 0.000 0.000 0.249 215 L C 0.919 177.860 176.870 0.119 0.000 1.178 215 L CA -0.226 54.700 54.840 0.144 0.000 0.811 215 L CB 0.218 42.380 42.059 0.173 0.000 1.187 215 L HN 0.476 nan 8.230 nan 0.000 0.480 216 K N -0.547 119.938 120.400 0.142 0.000 2.562 216 K HA 0.370 4.690 4.320 0.000 0.000 0.267 216 K C -1.595 175.043 176.600 0.063 0.000 0.938 216 K CA -0.854 55.503 56.287 0.116 0.000 0.840 216 K CB 1.202 33.796 32.500 0.157 0.000 1.390 216 K HN 0.407 nan 8.250 nan 0.000 0.428 217 N N 1.535 120.214 118.700 -0.036 0.000 2.354 217 N HA -0.006 4.734 4.740 0.000 0.000 0.246 217 N C 0.338 175.745 175.510 -0.171 0.000 1.285 217 N CA -0.280 52.678 53.050 -0.153 0.000 0.925 217 N CB 1.048 39.487 38.487 -0.081 0.000 1.174 217 N HN 0.625 nan 8.380 nan 0.000 0.478 218 K N 0.347 120.540 120.400 -0.346 0.000 2.228 218 K HA -0.053 4.267 4.320 0.000 0.000 0.202 218 K C 0.876 177.417 176.600 -0.099 0.000 1.051 218 K CA 0.409 56.463 56.287 -0.388 0.000 0.960 218 K CB 0.084 32.212 32.500 -0.620 0.000 0.743 218 K HN 0.627 nan 8.250 nan 0.000 0.458 230 S N 0.336 116.122 115.700 0.144 0.000 2.780 230 S HA 0.236 4.706 4.470 0.000 0.000 0.248 230 S C 1.135 175.824 174.600 0.149 0.000 1.036 230 S CA 0.200 58.539 58.200 0.231 0.000 1.061 230 S CB 0.805 64.078 63.200 0.122 0.000 1.037 230 S HN 0.518 nan 8.310 nan 0.000 0.584 231 K N 2.339 122.761 120.400 0.037 0.000 2.209 231 K HA 0.032 4.352 4.320 0.000 0.000 0.204 231 K C 1.811 178.331 176.600 -0.133 0.000 1.048 231 K CA 1.251 57.480 56.287 -0.096 0.000 0.940 231 K CB -0.186 32.301 32.500 -0.021 0.000 0.729 231 K HN 0.326 nan 8.250 nan 0.000 0.451 232 A N -0.250 122.510 122.820 -0.100 0.000 2.209 232 A HA 0.001 4.321 4.320 0.000 0.000 0.212 232 A C 1.307 178.685 177.584 -0.343 0.000 1.158 232 A CA 0.650 52.544 52.037 -0.239 0.000 0.742 232 A CB -0.389 18.411 19.000 -0.334 0.000 0.790 232 A HN 0.341 nan 8.150 nan 0.000 0.472 233 F N -0.935 118.950 119.950 -0.108 0.000 2.714 233 F HA 0.223 4.750 4.527 0.000 0.000 0.294 233 F C 1.125 176.905 175.800 -0.033 0.000 1.120 233 F CA -0.097 57.866 58.000 -0.061 0.000 1.398 233 F CB -0.068 38.893 39.000 -0.066 0.000 1.120 233 F HN 0.026 nan 8.300 nan 0.000 0.589 234 M N 1.424 120.965 119.600 -0.099 0.000 2.240 234 M HA 0.135 4.615 4.480 0.000 0.000 0.317 234 M C -2.346 173.954 176.300 -0.001 0.000 1.087 234 M CA -2.229 52.891 55.300 -0.300 0.000 1.176 234 M CB -0.647 31.312 32.600 -1.069 0.000 1.439 234 M HN -0.272 nan 8.290 nan 0.000 0.452 235 P HA 0.064 nan 4.420 nan 0.000 0.276 235 P C -0.216 177.217 177.300 0.221 0.000 1.253 235 P CA -0.117 62.974 63.100 -0.014 0.000 0.766 235 P CB 0.371 31.900 31.700 -0.285 0.000 0.845 236 S N 2.875 118.690 115.700 0.191 0.000 2.702 236 S HA -0.059 4.411 4.470 0.000 0.000 0.314 236 S C 1.151 175.800 174.600 0.083 0.000 1.244 236 S CA 0.380 58.643 58.200 0.104 0.000 1.058 236 S CB -0.380 62.798 63.200 -0.035 0.000 0.783 236 S HN 0.439 nan 8.310 nan 0.000 0.503 237 T N 4.721 119.363 114.554 0.147 0.000 3.118 237 T HA -0.021 4.329 4.350 0.000 0.000 0.260 237 T C 1.719 176.439 174.700 0.033 0.000 1.139 237 T CA 1.269 63.440 62.100 0.118 0.000 1.085 237 T CB -0.170 68.775 68.868 0.128 0.000 0.934 237 T HN 0.744 nan 8.240 nan 0.000 0.518 238 T N 1.413 115.955 114.554 -0.020 0.000 2.939 238 T HA 0.227 4.577 4.350 0.000 0.000 0.254 238 T C 2.476 177.093 174.700 -0.138 0.000 1.041 238 T CA 0.694 62.762 62.100 -0.054 0.000 1.142 238 T CB -0.241 68.600 68.868 -0.045 0.000 0.874 238 T HN 0.398 nan 8.240 nan 0.000 0.452 239 A N 0.893 123.533 122.820 -0.300 0.000 1.898 239 A HA 0.141 4.461 4.320 0.000 0.000 0.214 239 A C 0.182 177.386 177.584 -0.634 0.000 1.183 239 A CA 0.697 52.380 52.037 -0.591 0.000 0.622 239 A CB -0.341 18.055 19.000 -1.007 0.000 0.824 239 A HN 0.572 nan 8.150 nan 0.000 0.444 240 Y N -0.470 119.811 120.300 -0.031 0.000 2.749 240 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 240 Y C -2.891 172.928 175.900 -0.135 0.000 1.015 240 Y CA -3.898 54.144 58.100 -0.097 0.000 1.270 240 Y CB 0.116 38.479 38.460 -0.162 0.000 1.097 240 Y HN 0.082 nan 8.280 nan 0.000 0.571 241 P HA 0.121 nan 4.420 nan 0.000 0.275 241 P C -0.742 176.515 177.300 -0.072 0.000 1.270 241 P CA -0.206 62.904 63.100 0.017 0.000 0.791 241 P CB 0.833 32.558 31.700 0.041 0.000 1.089 242 F N 0.510 120.463 119.950 0.005 0.000 2.332 242 F HA 0.275 4.802 4.527 0.000 0.000 0.368 242 F C 0.969 176.772 175.800 0.006 0.000 1.110 242 F CA -0.295 57.706 58.000 0.001 0.000 1.087 242 F CB 0.280 39.269 39.000 -0.019 0.000 1.235 242 F HN 0.065 nan 8.300 nan 0.000 0.470 243 N N 1.101 119.879 118.700 0.131 0.000 2.530 243 N HA 0.094 4.834 4.740 0.000 0.000 0.277 243 N C 1.006 176.577 175.510 0.100 0.000 1.168 243 N CA 0.281 53.389 53.050 0.095 0.000 0.979 243 N CB 1.576 40.100 38.487 0.061 0.000 1.141 243 N HN 0.620 nan 8.380 nan 0.000 0.459 244 T N -2.968 111.628 114.554 0.071 0.000 3.069 244 T HA 0.208 4.558 4.350 0.000 0.000 0.252 244 T C 1.201 175.926 174.700 0.042 0.000 1.053 244 T CA 0.927 63.059 62.100 0.054 0.000 0.964 244 T CB 0.307 69.198 68.868 0.038 0.000 1.005 244 T HN 0.634 nan 8.240 nan 0.000 0.532 245 T N 0.045 114.625 114.554 0.043 0.000 3.601 245 T HA 0.500 4.850 4.350 0.000 0.000 0.242 245 T C 2.036 176.758 174.700 0.037 0.000 0.958 245 T CA 1.039 63.160 62.100 0.035 0.000 1.120 245 T CB -1.002 67.882 68.868 0.027 0.000 1.154 245 T HN 0.233 nan 8.240 nan 0.000 0.375 246 T N 0.620 115.196 114.554 0.037 0.000 2.486 246 T HA 0.096 4.446 4.350 0.000 0.000 0.257 246 T C 1.235 175.964 174.700 0.048 0.000 1.175 246 T CA 3.166 65.288 62.100 0.037 0.000 1.207 246 T CB -0.392 68.498 68.868 0.036 0.000 0.864 246 T HN 1.089 nan 8.240 nan 0.000 0.405 247 R N 0.982 121.518 120.500 0.060 0.000 2.950 247 R HA -0.092 4.249 4.340 0.000 0.000 0.270 247 R C -1.659 174.713 176.300 0.119 0.000 1.034 247 R CA 0.337 56.490 56.100 0.089 0.000 0.668 247 R CB -2.063 28.297 30.300 0.099 0.000 1.350 247 R HN 0.603 nan 8.270 nan 0.000 0.384 248 D N 0.179 120.638 120.400 0.099 0.000 2.506 248 D HA 0.014 4.655 4.640 0.000 0.000 0.234 248 D C 0.933 177.327 176.300 0.157 0.000 1.143 248 D CA 0.639 54.697 54.000 0.097 0.000 0.871 248 D CB 1.015 41.863 40.800 0.080 0.000 1.190 248 D HN 0.323 nan 8.370 nan 0.000 0.459 249 S N 1.313 117.065 115.700 0.087 0.000 2.481 249 S HA -0.114 4.356 4.470 0.000 0.000 0.231 249 S C 1.246 175.943 174.600 0.160 0.000 0.996 249 S CA 0.509 58.748 58.200 0.067 0.000 0.942 249 S CB -0.055 63.133 63.200 -0.019 0.000 0.768 249 S HN 0.487 nan 8.310 nan 0.000 0.520 250 E N 1.400 121.684 120.200 0.140 0.000 2.515 250 E HA -0.005 4.345 4.350 0.000 0.000 0.201 250 E C 0.591 177.301 176.600 0.184 0.000 1.071 250 E CA 0.342 56.833 56.400 0.151 0.000 0.880 250 E CB -0.134 29.642 29.700 0.125 0.000 0.828 250 E HN 0.349 nan 8.360 nan 0.000 0.540 251 N N -0.469 118.332 118.700 0.168 0.000 2.236 251 N HA 0.061 4.801 4.740 0.000 0.000 0.196 251 N C -0.843 174.535 175.510 -0.220 0.000 1.114 251 N CA 0.200 53.241 53.050 -0.015 0.000 0.859 251 N CB 0.411 38.848 38.487 -0.082 0.000 0.982 251 N HN 0.135 nan 8.380 nan 0.000 0.493 252 Y N 0.082 120.270 120.300 -0.187 0.000 2.387 252 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 252 Y C 0.349 176.070 175.900 -0.297 0.000 1.067 252 Y CA -0.892 57.025 58.100 -0.305 0.000 1.114 252 Y CB 1.677 39.982 38.460 -0.258 0.000 1.208 252 Y HN -0.247 nan 8.280 nan 0.000 0.458 253 I N 2.720 123.118 120.570 -0.286 0.000 2.412 253 I HA 0.340 4.510 4.170 0.000 0.000 0.296 253 I C -0.876 175.062 176.117 -0.299 0.000 0.987 253 I CA -0.604 60.600 61.300 -0.161 0.000 1.180 253 I CB 1.395 39.336 38.000 -0.099 0.000 1.340 253 I HN 0.633 nan 8.210 nan 0.000 0.455 254 H N 2.746 121.847 119.070 0.052 0.000 2.717 254 H HA 0.778 5.334 4.556 0.000 0.000 0.366 254 H C -0.037 175.293 175.328 0.002 0.000 1.132 254 H CA -0.427 55.607 56.048 -0.023 0.000 1.180 254 H CB 2.211 31.956 29.762 -0.029 0.000 1.678 254 H HN 0.795 nan 8.280 nan 0.000 0.537 255 G N 1.107 109.880 108.800 -0.047 0.000 2.561 255 G HA2 0.491 4.451 3.960 0.000 0.000 0.310 255 G HA3 0.491 4.451 3.960 0.000 0.000 0.310 255 G C -1.763 172.968 174.900 -0.281 0.000 1.292 255 G CA -0.662 44.388 45.100 -0.084 0.000 0.811 255 G HN 0.521 nan 8.290 nan 0.000 0.482 256 I N 0.872 121.309 120.570 -0.221 0.000 2.534 256 I HA 0.357 4.527 4.170 0.000 0.000 0.286 256 I C 0.309 176.188 176.117 -0.398 0.000 1.094 256 I CA -0.763 60.343 61.300 -0.322 0.000 1.055 256 I CB 1.743 39.593 38.000 -0.250 0.000 1.225 256 I HN 0.900 nan 8.210 nan 0.000 0.435 257 C N 3.932 122.964 119.300 -0.448 0.000 2.656 257 C HA 0.778 5.238 4.460 0.000 0.000 0.404 257 C C -0.759 173.857 174.990 -0.623 0.000 1.423 257 C CA -0.777 58.033 59.018 -0.346 0.000 1.784 257 C CB 1.133 28.886 27.740 0.021 0.000 2.093 257 C HN 0.621 nan 8.230 nan 0.000 0.492 258 Y N -1.432 118.931 120.300 0.106 0.000 2.545 258 Y HA 0.576 5.126 4.550 0.000 0.000 0.348 258 Y C -0.619 175.375 175.900 0.157 0.000 1.002 258 Y CA -0.679 57.486 58.100 0.109 0.000 1.039 258 Y CB 1.346 39.844 38.460 0.062 0.000 1.271 258 Y HN 0.826 nan 8.280 nan 0.000 0.467 259 Y N 2.787 123.204 120.300 0.195 0.000 2.352 259 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 259 Y C -0.962 175.008 175.900 0.116 0.000 0.992 259 Y CA -1.388 56.808 58.100 0.160 0.000 1.100 259 Y CB 1.120 39.711 38.460 0.218 0.000 1.192 259 Y HN 0.594 nan 8.280 nan 0.000 0.458 260 M N 6.314 125.554 119.600 -0.599 0.000 2.113 260 M HA 0.225 4.705 4.480 0.000 0.000 0.352 260 M C 0.331 176.140 176.300 -0.817 0.000 1.170 260 M CA -0.744 54.252 55.300 -0.507 0.000 1.053 260 M CB 1.267 33.681 32.600 -0.309 0.000 1.601 260 M HN 0.871 nan 8.290 nan 0.000 0.459 261 T N -0.334 113.986 114.554 -0.391 0.000 2.795 261 T HA 0.073 4.423 4.350 0.000 0.000 0.314 261 T C 1.250 175.823 174.700 -0.213 0.000 1.069 261 T CA -0.068 61.917 62.100 -0.192 0.000 1.071 261 T CB 0.703 69.377 68.868 -0.323 0.000 0.988 261 T HN 0.792 nan 8.240 nan 0.000 0.543 262 S N 1.284 116.988 115.700 0.006 0.000 2.362 262 S HA -0.101 4.369 4.470 0.000 0.000 0.221 262 S C 1.972 176.604 174.600 0.054 0.000 1.032 262 S CA 0.943 59.185 58.200 0.070 0.000 0.973 262 S CB -1.103 62.225 63.200 0.213 0.000 0.849 262 S HN 0.960 nan 8.310 nan 0.000 0.465 263 Y N 2.667 122.985 120.300 0.031 0.000 2.269 263 Y HA 0.283 4.833 4.550 0.000 0.000 0.294 263 Y C 1.659 177.565 175.900 0.011 0.000 1.120 263 Y CA 0.738 58.850 58.100 0.021 0.000 1.159 263 Y CB -0.531 37.946 38.460 0.029 0.000 1.024 263 Y HN 0.435 nan 8.280 nan 0.000 0.532 264 D N -1.836 118.275 120.400 -0.482 0.000 2.503 264 D HA 0.116 4.756 4.640 0.000 0.000 0.218 264 D C 0.786 176.946 176.300 -0.233 0.000 1.183 264 D CA -0.269 53.576 54.000 -0.258 0.000 0.827 264 D CB 0.146 40.832 40.800 -0.190 0.000 1.034 264 D HN 0.054 nan 8.370 nan 0.000 0.510 265 R N -0.196 120.145 120.500 -0.264 0.000 3.953 265 R HA -0.171 4.169 4.340 0.000 0.000 0.448 265 R C 0.448 176.642 176.300 -0.176 0.000 1.016 265 R CA 1.096 57.082 56.100 -0.191 0.000 1.398 265 R CB -3.184 27.044 30.300 -0.121 0.000 2.021 265 R HN 0.585 nan 8.270 nan 0.000 0.538 266 S N 0.599 116.184 115.700 -0.192 0.000 2.580 266 S HA 0.286 4.756 4.470 0.000 0.000 0.261 266 S C 0.498 175.048 174.600 -0.082 0.000 1.366 266 S CA -0.420 57.708 58.200 -0.121 0.000 0.996 266 S CB 0.782 63.920 63.200 -0.102 0.000 0.902 266 S HN 0.151 nan 8.310 nan 0.000 0.566 267 L N 1.323 122.525 121.223 -0.034 0.000 2.309 267 L HA 0.594 4.934 4.340 0.000 0.000 0.282 267 L C -0.485 176.458 176.870 0.121 0.000 1.036 267 L CA -0.325 54.534 54.840 0.031 0.000 0.806 267 L CB 1.646 43.678 42.059 -0.045 0.000 1.220 267 L HN 0.653 nan 8.230 nan 0.000 0.429 268 V N 4.402 124.444 119.914 0.214 0.000 2.443 268 V HA 0.411 4.531 4.120 0.000 0.000 0.293 268 V C -2.306 173.903 176.094 0.191 0.000 1.021 268 V CA -1.716 60.691 62.300 0.177 0.000 0.848 268 V CB 1.837 33.744 31.823 0.140 0.000 0.998 268 V HN 0.596 nan 8.190 nan 0.000 0.424 269 P HA 0.248 nan 4.420 nan 0.000 0.267 269 P C -0.785 176.449 177.300 -0.110 0.000 1.209 269 P CA 0.205 63.288 63.100 -0.030 0.000 0.763 269 P CB 0.428 32.132 31.700 0.007 0.000 0.816 270 L N 3.929 125.051 121.223 -0.168 0.000 2.322 270 L HA 0.380 4.720 4.340 0.000 0.000 0.281 270 L C 0.385 177.179 176.870 -0.127 0.000 1.014 270 L CA -0.838 53.958 54.840 -0.074 0.000 0.815 270 L CB 1.282 43.399 42.059 0.097 0.000 1.247 270 L HN 0.204 nan 8.230 nan 0.000 0.421 271 N N 3.008 121.651 118.700 -0.096 0.000 2.411 271 N HA 0.300 5.040 4.740 0.000 0.000 0.259 271 N C -0.634 174.754 175.510 -0.203 0.000 1.103 271 N CA -0.178 52.788 53.050 -0.140 0.000 0.954 271 N CB 0.966 39.399 38.487 -0.090 0.000 1.085 271 N HN 0.359 nan 8.380 nan 0.000 0.485 272 I N 1.568 121.906 120.570 -0.386 0.000 2.392 272 I HA 0.473 4.643 4.170 0.000 0.000 0.295 272 I C -0.339 175.461 176.117 -0.528 0.000 0.985 272 I CA -0.401 60.507 61.300 -0.653 0.000 1.221 272 I CB 1.040 38.411 38.000 -1.049 0.000 1.366 272 I HN 0.494 nan 8.210 nan 0.000 0.467 273 S N 7.691 123.093 115.700 -0.496 0.000 2.619 273 S HA 0.669 5.139 4.470 0.000 0.000 0.280 273 S C -1.031 173.273 174.600 -0.493 0.000 1.150 273 S CA -0.743 57.196 58.200 -0.436 0.000 0.978 273 S CB 0.802 63.868 63.200 -0.223 0.000 1.041 273 S HN 0.478 nan 8.310 nan 0.000 0.485 274 I N 4.367 124.609 120.570 -0.547 0.000 2.354 274 I HA 0.368 4.538 4.170 0.000 0.000 0.286 274 I C -0.071 175.620 176.117 -0.710 0.000 1.007 274 I CA -0.541 60.358 61.300 -0.669 0.000 1.167 274 I CB 1.638 39.192 38.000 -0.742 0.000 1.320 274 I HN 0.701 nan 8.210 nan 0.000 0.458 275 M N 7.672 126.803 119.600 -0.782 0.000 2.108 275 M HA 0.452 4.933 4.480 0.000 0.000 0.354 275 M C -1.416 174.444 176.300 -0.734 0.000 1.229 275 M CA -0.310 54.421 55.300 -0.948 0.000 1.081 275 M CB 0.781 32.734 32.600 -1.077 0.000 1.606 275 M HN 0.503 nan 8.290 nan 0.000 0.467 276 L N 6.539 127.339 121.223 -0.705 0.000 2.257 276 L HA 0.377 4.718 4.340 0.000 0.000 0.290 276 L C 0.276 176.855 176.870 -0.486 0.000 1.044 276 L CA -0.626 53.848 54.840 -0.611 0.000 0.810 276 L CB 0.608 42.177 42.059 -0.816 0.000 1.193 276 L HN 0.967 nan 8.230 nan 0.000 0.425 277 N N 1.590 120.014 118.700 -0.460 0.000 1.347 277 N HA -0.394 4.346 4.740 0.000 0.000 0.148 277 N C 1.110 176.119 175.510 -0.836 0.000 0.780 277 N CA 1.501 54.071 53.050 -0.801 0.000 1.015 277 N CB -0.931 36.937 38.487 -1.032 0.000 1.262 277 N HN 0.872 nan 8.380 nan 0.000 0.496 278 S N -1.581 113.500 115.700 -1.032 0.000 1.619 278 S HA -0.288 4.182 4.470 0.000 0.000 0.235 278 S C -0.232 174.301 174.600 -0.113 0.000 0.805 278 S CA 2.101 60.044 58.200 -0.428 0.000 1.403 278 S CB -0.707 62.337 63.200 -0.260 0.000 1.782 278 S HN 0.728 nan 8.310 nan 0.000 0.524 279 R N 1.246 121.745 120.500 -0.003 0.000 2.740 279 R HA 0.675 5.015 4.340 0.000 0.000 0.282 279 R C -0.463 176.097 176.300 0.433 0.000 0.969 279 R CA 0.129 56.364 56.100 0.225 0.000 0.918 279 R CB 1.531 31.907 30.300 0.125 0.000 1.175 279 R HN 0.480 nan 8.270 nan 0.000 0.464 280 T N 1.069 115.800 114.554 0.294 0.000 2.912 280 T HA 0.557 4.907 4.350 0.000 0.000 0.299 280 T C 0.237 174.919 174.700 -0.029 0.000 1.052 280 T CA -0.689 61.495 62.100 0.139 0.000 0.996 280 T CB 0.791 69.635 68.868 -0.040 0.000 1.070 280 T HN 0.626 nan 8.240 nan 0.000 0.465 281 I N 1.633 122.085 120.570 -0.198 0.000 3.658 281 I HA 0.608 4.778 4.170 0.000 0.000 0.328 281 I C -0.050 175.942 176.117 -0.207 0.000 1.567 281 I CA -0.668 60.516 61.300 -0.194 0.000 1.078 281 I CB 0.375 38.241 38.000 -0.223 0.000 1.267 281 I HN 0.424 nan 8.210 nan 0.000 0.495 282 S N 0.340 115.926 115.700 -0.190 0.000 2.558 282 S HA 0.262 4.732 4.470 0.000 0.000 0.277 282 S C 0.770 175.292 174.600 -0.130 0.000 1.143 282 S CA 0.151 58.257 58.200 -0.156 0.000 0.865 282 S CB 1.468 64.555 63.200 -0.189 0.000 1.102 282 S HN 0.365 nan 8.310 nan 0.000 0.454 283 S N 2.911 118.553 115.700 -0.097 0.000 2.447 283 S HA -0.065 4.405 4.470 0.000 0.000 0.233 283 S C 1.213 175.762 174.600 -0.086 0.000 1.006 283 S CA 0.970 59.117 58.200 -0.088 0.000 0.957 283 S CB -0.540 62.622 63.200 -0.062 0.000 0.773 283 S HN 0.685 nan 8.310 nan 0.000 0.507 284 N N 1.446 120.100 118.700 -0.076 0.000 2.354 284 N HA 0.103 4.843 4.740 0.000 0.000 0.179 284 N C 0.239 175.726 175.510 -0.039 0.000 1.021 284 N CA 0.362 53.385 53.050 -0.045 0.000 0.887 284 N CB -0.386 38.085 38.487 -0.027 0.000 0.974 284 N HN 0.304 nan 8.380 nan 0.000 0.437 285 V N 1.138 121.005 119.914 -0.079 0.000 2.655 285 V HA 0.228 4.349 4.120 0.000 0.000 0.300 285 V C 1.103 177.117 176.094 -0.132 0.000 1.044 285 V CA 0.261 62.538 62.300 -0.039 0.000 1.095 285 V CB 1.259 33.044 31.823 -0.064 0.000 0.952 285 V HN 0.235 nan 8.190 nan 0.000 0.485 286 A N 3.492 126.292 122.820 -0.033 0.000 2.263 286 A HA 0.502 4.822 4.320 0.000 0.000 0.200 286 A C 0.049 177.369 177.584 -0.441 0.000 1.428 286 A CA 0.170 52.034 52.037 -0.289 0.000 1.050 286 A CB 0.520 19.436 19.000 -0.141 0.000 1.226 286 A HN 0.693 nan 8.150 nan 0.000 0.501 287 Y N -1.512 119.012 120.300 0.373 0.000 2.571 287 Y HA 0.675 5.226 4.550 0.000 0.000 0.341 287 Y C -0.126 176.126 175.900 0.587 0.000 1.076 287 Y CA -0.601 57.793 58.100 0.490 0.000 1.029 287 Y CB 1.971 40.590 38.460 0.266 0.000 1.308 287 Y HN 0.279 nan 8.280 nan 0.000 0.461 288 A N 2.306 125.450 122.820 0.541 0.000 2.520 288 A HA 0.885 5.205 4.320 0.000 0.000 0.298 288 A C -1.808 175.780 177.584 0.006 0.000 1.051 288 A CA -0.566 51.649 52.037 0.298 0.000 0.690 288 A CB 1.143 20.311 19.000 0.280 0.000 1.281 288 A HN 0.645 nan 8.150 nan 0.000 0.402 289 I N 1.416 121.941 120.570 -0.074 0.000 2.512 289 I HA 0.392 4.562 4.170 0.000 0.000 0.287 289 I C -0.463 175.385 176.117 -0.448 0.000 1.069 289 I CA -0.245 60.870 61.300 -0.309 0.000 1.056 289 I CB 2.198 40.088 38.000 -0.184 0.000 1.229 289 I HN 0.809 nan 8.210 nan 0.000 0.429 290 Q N 6.609 126.051 119.800 -0.597 0.000 2.327 290 Q HA 0.508 4.849 4.340 0.000 0.000 0.270 290 Q C -1.830 173.807 176.000 -0.603 0.000 1.022 290 Q CA -0.551 54.965 55.803 -0.478 0.000 0.773 290 Q CB 1.305 29.828 28.738 -0.359 0.000 1.251 290 Q HN 0.472 nan 8.270 nan 0.000 0.457 291 F N 2.153 121.951 119.950 -0.252 0.000 2.408 291 F HA 0.369 4.896 4.527 0.000 0.000 0.344 291 F C 0.280 175.859 175.800 -0.369 0.000 1.112 291 F CA -0.500 57.249 58.000 -0.417 0.000 1.096 291 F CB 1.460 40.221 39.000 -0.399 0.000 1.129 291 F HN 0.520 nan 8.300 nan 0.000 0.486 292 E N 4.218 124.204 120.200 -0.356 0.000 2.255 292 E HA 0.182 4.532 4.350 0.000 0.000 0.256 292 E C -1.586 174.856 176.600 -0.263 0.000 0.887 292 E CA -0.548 55.748 56.400 -0.173 0.000 0.782 292 E CB 0.978 30.620 29.700 -0.096 0.000 1.214 292 E HN 0.553 nan 8.360 nan 0.000 0.417 293 W N 3.194 124.499 121.300 0.008 0.000 2.438 293 W HA 0.407 5.067 4.660 0.000 0.000 0.324 293 W C 0.066 176.587 176.519 0.003 0.000 1.119 293 W CA -0.754 56.586 57.345 -0.008 0.000 1.221 293 W CB 1.486 30.961 29.460 0.025 0.000 1.253 293 W HN 0.425 nan 8.180 nan 0.000 0.555 294 N N 3.192 121.994 118.700 0.170 0.000 2.461 294 N HA 0.187 4.927 4.740 0.000 0.000 0.284 294 N C -1.450 174.068 175.510 0.012 0.000 1.049 294 N CA -0.594 52.504 53.050 0.080 0.000 0.889 294 N CB 2.482 40.980 38.487 0.019 0.000 1.365 294 N HN 0.156 nan 8.380 nan 0.000 0.499 295 L N 2.924 124.129 121.223 -0.029 0.000 2.350 295 L HA 0.469 4.809 4.340 0.000 0.000 0.275 295 L C -0.214 176.581 176.870 -0.126 0.000 1.099 295 L CA 0.048 54.775 54.840 -0.188 0.000 0.808 295 L CB 0.437 42.234 42.059 -0.437 0.000 1.149 295 L HN 0.656 nan 8.230 nan 0.000 0.442 296 N N 3.776 122.395 118.700 -0.134 0.000 2.976 296 N HA 0.614 5.354 4.740 0.000 0.000 0.249 296 N C -1.922 173.540 175.510 -0.080 0.000 1.258 296 N CA -0.076 52.922 53.050 -0.087 0.000 0.864 296 N CB 0.872 39.324 38.487 -0.060 0.000 1.551 296 N HN 0.911 nan 8.380 nan 0.000 0.607 297 A N 1.623 124.398 122.820 -0.076 0.000 2.527 297 A HA 0.677 4.997 4.320 0.000 0.000 0.293 297 A C 0.703 178.266 177.584 -0.034 0.000 1.117 297 A CA -0.079 51.925 52.037 -0.054 0.000 0.723 297 A CB 1.149 20.108 19.000 -0.067 0.000 1.313 297 A HN 0.631 nan 8.150 nan 0.000 0.411 298 K N 0.101 120.490 120.400 -0.019 0.000 2.280 298 K HA 0.130 4.451 4.320 0.000 0.000 0.202 298 K C 0.466 177.061 176.600 -0.008 0.000 1.047 298 K CA 2.118 58.399 56.287 -0.011 0.000 0.942 298 K CB -0.700 31.798 32.500 -0.003 0.000 0.739 298 K HN 1.071 nan 8.250 nan 0.000 0.457 299 E N -1.249 118.946 120.200 -0.008 0.000 2.375 299 E HA 0.345 4.695 4.350 0.000 0.000 0.280 299 E C -0.722 175.874 176.600 -0.005 0.000 0.972 299 E CA -0.401 55.998 56.400 -0.002 0.000 0.782 299 E CB 1.135 30.842 29.700 0.012 0.000 1.229 299 E HN 0.092 nan 8.360 nan 0.000 0.439 300 S N 1.596 117.294 115.700 -0.003 0.000 2.558 300 S HA 0.090 4.560 4.470 0.000 0.000 0.288 300 S C -1.694 172.927 174.600 0.034 0.000 1.318 300 S CA -0.557 57.640 58.200 -0.005 0.000 1.056 300 S CB 0.446 63.654 63.200 0.013 0.000 0.853 300 S HN 0.520 nan 8.310 nan 0.000 0.505 301 P HA 0.102 nan 4.420 nan 0.000 0.219 301 P C 0.181 177.638 177.300 0.262 0.000 1.150 301 P CA 1.112 64.288 63.100 0.127 0.000 0.814 301 P CB 0.170 31.893 31.700 0.038 0.000 0.787 302 E N -1.391 118.923 120.200 0.191 0.000 2.281 302 E HA 0.353 4.703 4.350 0.000 0.000 0.262 302 E C 0.306 176.962 176.600 0.093 0.000 0.933 302 E CA -0.243 56.279 56.400 0.204 0.000 0.809 302 E CB 1.597 31.421 29.700 0.207 0.000 1.242 302 E HN -0.093 nan 8.360 nan 0.000 0.418 303 S N -0.063 115.666 115.700 0.048 0.000 2.780 303 S HA 0.258 4.728 4.470 0.000 0.000 0.248 303 S C 0.282 174.887 174.600 0.007 0.000 1.036 303 S CA -0.355 57.845 58.200 -0.000 0.000 1.061 303 S CB 0.239 63.403 63.200 -0.060 0.000 1.037 303 S HN 0.373 nan 8.310 nan 0.000 0.584 304 N N 0.018 118.738 118.700 0.034 0.000 3.116 304 N HA 0.464 5.204 4.740 0.000 0.000 0.244 304 N C -1.833 173.703 175.510 0.044 0.000 1.485 304 N CA -0.741 52.326 53.050 0.028 0.000 0.884 304 N CB 0.621 39.119 38.487 0.017 0.000 1.415 304 N HN 0.047 nan 8.380 nan 0.000 0.524 305 I N 1.314 121.900 120.570 0.027 0.000 2.752 305 I HA 0.365 4.536 4.170 0.000 0.000 0.289 305 I C 0.467 176.608 176.117 0.041 0.000 1.197 305 I CA 0.827 62.139 61.300 0.021 0.000 1.432 305 I CB -0.191 37.812 38.000 0.005 0.000 1.359 305 I HN 0.548 nan 8.210 nan 0.000 0.571 306 A N 3.884 126.729 122.820 0.042 0.000 2.540 306 A HA 0.579 4.899 4.320 0.000 0.000 0.297 306 A C -0.327 177.288 177.584 0.053 0.000 1.056 306 A CA -0.745 51.338 52.037 0.077 0.000 0.700 306 A CB 0.660 19.759 19.000 0.165 0.000 1.280 306 A HN 0.544 nan 8.150 nan 0.000 0.398 307 T N 2.814 117.392 114.554 0.041 0.000 2.792 307 T HA 0.183 4.533 4.350 0.000 0.000 0.286 307 T C 0.440 175.168 174.700 0.046 0.000 0.970 307 T CA 0.541 62.643 62.100 0.004 0.000 1.187 307 T CB -0.363 68.500 68.868 -0.008 0.000 0.915 307 T HN 0.533 nan 8.240 nan 0.000 0.529 308 L N 5.742 126.923 121.223 -0.070 0.000 2.418 308 L HA 0.304 4.644 4.340 0.000 0.000 0.274 308 L C 0.230 177.069 176.870 -0.053 0.000 1.135 308 L CA -0.120 54.641 54.840 -0.132 0.000 0.870 308 L CB 0.206 41.961 42.059 -0.505 0.000 1.154 308 L HN 0.766 nan 8.230 nan 0.000 0.462 309 T N -0.049 114.582 114.554 0.129 0.000 2.890 309 T HA 0.355 4.705 4.350 0.000 0.000 0.295 309 T C -0.143 174.605 174.700 0.080 0.000 0.993 309 T CA -0.681 61.431 62.100 0.020 0.000 0.979 309 T CB 1.333 70.187 68.868 -0.022 0.000 0.967 309 T HN 0.616 nan 8.240 nan 0.000 0.441 310 T N 0.694 115.212 114.554 -0.061 0.000 2.744 310 T HA 0.517 4.867 4.350 0.000 0.000 0.291 310 T C 0.556 175.273 174.700 0.027 0.000 0.957 310 T CA -0.597 61.492 62.100 -0.019 0.000 1.002 310 T CB 0.990 69.690 68.868 -0.281 0.000 0.919 310 T HN 0.866 nan 8.240 nan 0.000 0.468 311 S N 4.816 120.573 115.700 0.095 0.000 2.553 311 S HA 0.108 4.579 4.470 0.000 0.000 0.293 311 S C -2.244 172.362 174.600 0.009 0.000 1.296 311 S CA -0.784 57.462 58.200 0.078 0.000 1.046 311 S CB -0.618 62.686 63.200 0.173 0.000 0.810 311 S HN 0.659 nan 8.310 nan 0.000 0.505 312 P HA 0.146 nan 4.420 nan 0.000 0.263 312 P C -0.982 175.982 177.300 -0.559 0.000 1.195 312 P CA 0.167 63.010 63.100 -0.428 0.000 0.762 312 P CB -0.028 31.385 31.700 -0.478 0.000 0.799 313 F N 5.648 125.258 119.950 -0.567 0.000 2.449 313 F HA 0.542 5.070 4.527 0.000 0.000 0.342 313 F C -1.207 174.397 175.800 -0.328 0.000 1.127 313 F CA -1.380 56.333 58.000 -0.478 0.000 0.975 313 F CB 0.528 39.467 39.000 -0.102 0.000 1.146 313 F HN 0.113 nan 8.300 nan 0.000 0.444 314 F N 7.146 126.762 119.950 -0.556 0.000 2.397 314 F HA 0.671 5.198 4.527 0.000 0.000 0.331 314 F C -0.365 175.048 175.800 -0.644 0.000 1.090 314 F CA -0.866 56.849 58.000 -0.475 0.000 1.065 314 F CB 0.995 39.860 39.000 -0.226 0.000 1.184 314 F HN 0.472 nan 8.300 nan 0.000 0.499 315 F N -1.493 118.307 119.950 -0.250 0.000 2.923 315 F HA 0.878 5.405 4.527 0.000 0.000 0.323 315 F C -1.111 174.655 175.800 -0.057 0.000 1.189 315 F CA -1.366 56.520 58.000 -0.190 0.000 0.930 315 F CB 1.521 40.434 39.000 -0.145 0.000 1.414 315 F HN 0.299 nan 8.300 nan 0.000 0.496 316 S N -0.362 115.473 115.700 0.224 0.000 2.537 316 S HA 0.658 5.128 4.470 0.000 0.000 0.271 316 S C -2.121 172.611 174.600 0.221 0.000 1.148 316 S CA -0.768 57.460 58.200 0.047 0.000 0.868 316 S CB 1.831 65.028 63.200 -0.005 0.000 1.115 316 S HN 1.016 nan 8.310 nan 0.000 0.461 317 Y N -0.838 119.588 120.300 0.211 0.000 2.571 317 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 317 Y C -1.021 175.033 175.900 0.256 0.000 1.076 317 Y CA -1.537 56.721 58.100 0.265 0.000 1.029 317 Y CB 0.241 38.823 38.460 0.203 0.000 1.308 317 Y HN 0.551 nan 8.280 nan 0.000 0.461 318 I N 4.963 125.858 120.570 0.541 0.000 2.664 318 I HA 0.144 4.314 4.170 0.000 0.000 0.284 318 I C 0.597 176.910 176.117 0.327 0.000 1.154 318 I CA 0.079 61.534 61.300 0.260 0.000 1.402 318 I CB 0.206 38.235 38.000 0.048 0.000 1.395 318 I HN 0.732 nan 8.210 nan 0.000 0.545 319 R N 4.575 125.198 120.500 0.206 0.000 2.532 319 R HA 0.459 4.799 4.340 0.000 0.000 0.272 319 R C -0.257 176.095 176.300 0.087 0.000 1.032 319 R CA -0.854 55.369 56.100 0.205 0.000 1.089 319 R CB 1.017 31.363 30.300 0.076 0.000 1.098 319 R HN 0.387 nan 8.270 nan 0.000 0.526 320 E N 0.890 121.133 120.200 0.073 0.000 2.408 320 E HA 0.029 4.380 4.350 0.000 0.000 0.259 320 E C -1.060 175.534 176.600 -0.010 0.000 1.110 320 E CA 0.119 56.545 56.400 0.044 0.000 0.929 320 E CB 0.653 30.381 29.700 0.046 0.000 0.971 320 E HN 0.550 nan 8.360 nan 0.000 0.438 321 D N 0.971 121.371 120.400 0.001 0.000 2.312 321 D HA 0.260 4.900 4.640 0.000 0.000 0.248 321 D C -0.105 176.176 176.300 -0.030 0.000 1.086 321 D CA 0.683 54.669 54.000 -0.023 0.000 0.948 321 D CB 0.922 41.717 40.800 -0.009 0.000 1.162 321 D HN 0.599 nan 8.370 nan 0.000 0.446 322 D N -0.410 119.961 120.400 -0.048 0.000 2.413 322 D HA 0.209 4.849 4.640 0.000 0.000 0.237 322 D C 0.654 176.944 176.300 -0.017 0.000 1.171 322 D CA 0.158 54.133 54.000 -0.042 0.000 0.839 322 D CB -1.281 39.481 40.800 -0.063 0.000 0.950 322 D HN 0.534 nan 8.370 nan 0.000 0.499 323 N N 0.000 118.697 118.700 -0.005 0.000 1.763 323 N HA 0.000 4.740 4.740 0.000 0.000 0.220 323 N CA 0.000 53.052 53.050 0.003 0.000 0.885 323 N CB 0.000 38.490 38.487 0.006 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667