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 3l88_1_H DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS SXXXXXXXXX DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR ED 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 0.000 174.594 174.600 -0.011 0.000 1.055 130 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 130 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 131 I N 0.186 120.755 120.570 -0.001 0.000 7.141 131 I HA -0.202 3.968 4.170 0.000 0.000 0.126 131 I C 0.174 176.356 176.117 0.108 0.000 1.833 131 I CA 1.234 62.564 61.300 0.049 0.000 2.047 131 I CB -2.488 35.554 38.000 0.070 0.000 3.597 131 I HN 0.689 nan 8.210 nan 0.000 0.172 132 N N 0.735 119.486 118.700 0.085 0.000 2.194 132 N HA 0.420 5.160 4.740 0.000 0.000 0.231 132 N C -0.111 175.512 175.510 0.188 0.000 1.247 132 N CA 0.763 53.875 53.050 0.104 0.000 0.884 132 N CB 1.160 39.633 38.487 -0.023 0.000 1.146 132 N HN 0.855 nan 8.380 nan 0.000 0.516 133 T N 0.800 115.404 114.554 0.083 0.000 2.991 133 T HA 0.394 4.744 4.350 0.000 0.000 0.303 133 T C -1.649 172.744 174.700 -0.511 0.000 1.015 133 T CA -0.432 61.549 62.100 -0.199 0.000 1.007 133 T CB 2.052 70.621 68.868 -0.497 0.000 1.034 133 T HN -0.110 nan 8.240 nan 0.000 0.446 134 L N 5.730 126.549 121.223 -0.672 0.000 2.333 134 L HA 0.928 5.268 4.340 0.000 0.000 0.280 134 L C -1.603 175.214 176.870 -0.089 0.000 1.004 134 L CA -0.100 54.363 54.840 -0.628 0.000 0.820 134 L CB 0.862 42.227 42.059 -1.156 0.000 1.247 134 L HN 0.808 nan 8.230 nan 0.000 0.416 135 W N 2.453 123.674 121.300 -0.132 0.000 2.959 135 W HA 0.458 5.118 4.660 0.000 0.000 0.358 135 W C -0.063 176.456 176.519 -0.000 0.000 1.228 135 W CA -0.503 56.821 57.345 -0.035 0.000 1.183 135 W CB 0.193 29.630 29.460 -0.038 0.000 1.467 135 W HN 0.489 nan 8.180 nan 0.000 0.578 136 T N -0.435 114.149 114.554 0.050 0.000 3.129 136 T HA 0.452 4.802 4.350 0.000 0.000 0.251 136 T C 0.964 175.425 174.700 -0.398 0.000 1.117 136 T CA 0.789 62.827 62.100 -0.104 0.000 1.034 136 T CB -0.822 68.012 68.868 -0.057 0.000 0.968 136 T HN 1.994 nan 8.240 nan 0.000 0.526 137 G N 1.333 109.473 108.800 -1.101 0.000 2.787 137 G HA2 -0.120 3.840 3.960 0.000 0.000 0.685 137 G HA3 -0.120 3.840 3.960 0.000 0.000 0.685 137 G C -0.565 173.740 174.900 -0.991 0.000 1.437 137 G CA -0.653 43.636 45.100 -1.351 0.000 0.872 137 G HN 0.599 nan 8.290 nan 0.000 0.566 138 I N 0.758 120.809 120.570 -0.864 0.000 2.441 138 I HA 0.325 4.495 4.170 0.000 0.000 0.287 138 I C 0.987 176.943 176.117 -0.268 0.000 1.049 138 I CA -0.104 60.909 61.300 -0.477 0.000 1.381 138 I CB 1.298 39.100 38.000 -0.330 0.000 1.409 138 I HN 0.773 nan 8.210 nan 0.000 0.523 139 K N 4.044 124.339 120.400 -0.176 0.000 3.419 139 K HA -0.130 4.190 4.320 0.000 0.000 0.272 139 K C -2.296 174.236 176.600 -0.113 0.000 0.973 139 K CA 0.018 56.239 56.287 -0.109 0.000 0.749 139 K CB -1.103 31.348 32.500 -0.082 0.000 1.403 139 K HN 0.428 nan 8.250 nan 0.000 0.456 140 P HA 0.258 nan 4.420 nan 0.000 0.274 140 P C -2.407 174.851 177.300 -0.070 0.000 1.246 140 P CA -1.155 61.883 63.100 -0.105 0.000 0.795 140 P CB 0.418 32.054 31.700 -0.107 0.000 1.006 141 P HA 0.263 nan 4.420 nan 0.000 0.276 141 P C -2.565 174.712 177.300 -0.039 0.000 1.261 141 P CA -1.997 61.077 63.100 -0.042 0.000 0.800 141 P CB -1.303 30.376 31.700 -0.034 0.000 1.066 142 P HA -0.078 nan 4.420 nan 0.000 0.253 142 P C 0.353 177.637 177.300 -0.026 0.000 1.159 142 P CA 0.889 63.969 63.100 -0.033 0.000 0.779 142 P CB -0.510 31.172 31.700 -0.030 0.000 0.745 143 N N 1.820 120.506 118.700 -0.024 0.000 2.159 143 N HA 0.056 4.796 4.740 0.000 0.000 0.217 143 N C -0.243 175.266 175.510 -0.002 0.000 1.223 143 N CA -0.175 52.867 53.050 -0.013 0.000 0.896 143 N CB -0.278 38.200 38.487 -0.015 0.000 1.064 143 N HN 0.384 nan 8.380 nan 0.000 0.518 144 C N -1.478 117.819 119.300 -0.006 0.000 3.236 144 C HA 0.670 5.130 4.460 0.000 0.000 0.312 144 C C -1.400 173.589 174.990 -0.002 0.000 1.374 144 C CA -0.906 58.115 59.018 0.005 0.000 1.455 144 C CB 1.412 29.163 27.740 0.018 0.000 1.834 144 C HN 0.232 nan 8.230 nan 0.000 0.460 145 Q N 1.079 120.885 119.800 0.010 0.000 2.413 145 Q HA 0.451 4.791 4.340 0.000 0.000 0.258 145 Q C 0.425 176.431 176.000 0.011 0.000 1.037 145 Q CA -0.323 55.483 55.803 0.005 0.000 0.764 145 Q CB 1.766 30.510 28.738 0.010 0.000 1.217 145 Q HN 0.742 nan 8.270 nan 0.000 0.490 146 I N 0.614 121.180 120.570 -0.006 0.000 2.333 146 I HA -0.070 4.100 4.170 0.000 0.000 0.246 146 I C 0.705 176.822 176.117 0.001 0.000 1.106 146 I CA 0.577 61.876 61.300 -0.003 0.000 1.411 146 I CB 0.373 38.348 38.000 -0.042 0.000 1.082 146 I HN 0.278 nan 8.210 nan 0.000 0.420 147 V N 2.057 121.964 119.914 -0.011 0.000 2.637 147 V HA 0.048 4.169 4.120 0.000 0.000 0.296 147 V C 1.556 177.654 176.094 0.006 0.000 1.046 147 V CA 0.682 62.978 62.300 -0.006 0.000 1.066 147 V CB 0.750 32.564 31.823 -0.015 0.000 0.968 147 V HN 0.490 nan 8.190 nan 0.000 0.483 148 E N 3.961 124.168 120.200 0.011 0.000 2.045 148 E HA -0.265 4.086 4.350 0.000 0.000 0.212 148 E C 1.262 177.871 176.600 0.015 0.000 1.039 148 E CA 2.446 58.857 56.400 0.018 0.000 0.860 148 E CB -0.439 29.271 29.700 0.017 0.000 0.776 148 E HN 0.814 nan 8.360 nan 0.000 0.467 149 N N -0.674 118.031 118.700 0.009 0.000 2.235 149 N HA 0.136 4.877 4.740 0.000 0.000 0.231 149 N C 0.010 175.521 175.510 0.003 0.000 1.177 149 N CA 0.575 53.630 53.050 0.007 0.000 0.874 149 N CB 0.627 39.118 38.487 0.007 0.000 1.097 149 N HN 0.465 nan 8.380 nan 0.000 0.518 150 T N -0.054 114.500 114.554 0.000 0.000 2.819 150 T HA -0.187 4.163 4.350 0.000 0.000 0.320 150 T C 1.089 175.787 174.700 -0.003 0.000 1.044 150 T CA 0.715 62.812 62.100 -0.004 0.000 1.135 150 T CB 0.451 69.314 68.868 -0.008 0.000 1.089 150 T HN 0.093 nan 8.240 nan 0.000 0.502 151 D N 0.992 121.390 120.400 -0.005 0.000 2.213 151 D HA 0.105 4.745 4.640 0.000 0.000 0.205 151 D C 0.636 176.933 176.300 -0.005 0.000 0.961 151 D CA 0.815 54.812 54.000 -0.004 0.000 0.853 151 D CB 0.195 40.993 40.800 -0.004 0.000 0.967 151 D HN 0.669 nan 8.370 nan 0.000 0.496 152 T N 0.543 115.092 114.554 -0.008 0.000 2.885 152 T HA 0.349 4.699 4.350 0.000 0.000 0.285 152 T C -0.239 174.454 174.700 -0.013 0.000 1.019 152 T CA -0.955 61.139 62.100 -0.010 0.000 1.010 152 T CB 1.321 70.181 68.868 -0.013 0.000 1.022 152 T HN -0.113 nan 8.240 nan 0.000 0.466 153 N N 3.234 121.926 118.700 -0.013 0.000 2.411 153 N HA 0.070 4.810 4.740 0.000 0.000 0.261 153 N C 0.289 175.783 175.510 -0.026 0.000 1.248 153 N CA 0.032 53.072 53.050 -0.016 0.000 0.885 153 N CB 0.422 38.900 38.487 -0.015 0.000 1.062 153 N HN 0.754 nan 8.380 nan 0.000 0.471 154 D N -0.674 119.706 120.400 -0.032 0.000 2.535 154 D HA 0.249 4.889 4.640 0.000 0.000 0.229 154 D C 0.336 176.597 176.300 -0.064 0.000 1.238 154 D CA -0.536 53.436 54.000 -0.046 0.000 0.824 154 D CB 0.070 40.843 40.800 -0.046 0.000 1.045 154 D HN 0.427 nan 8.370 nan 0.000 0.500 155 G N -0.335 108.429 108.800 -0.060 0.000 2.718 155 G HA2 0.502 4.463 3.960 0.000 0.000 0.295 155 G HA3 0.502 4.463 3.960 0.000 0.000 0.295 155 G C -1.430 173.431 174.900 -0.066 0.000 1.421 155 G CA -1.113 43.938 45.100 -0.081 0.000 0.902 155 G HN -0.024 nan 8.290 nan 0.000 0.501 156 K N 1.066 121.419 120.400 -0.077 0.000 2.334 156 K HA 0.388 4.709 4.320 0.000 0.000 0.265 156 K C -0.810 175.750 176.600 -0.067 0.000 1.039 156 K CA -0.643 55.607 56.287 -0.063 0.000 0.920 156 K CB 2.104 34.568 32.500 -0.059 0.000 1.160 156 K HN 0.288 nan 8.250 nan 0.000 0.451 157 L N 2.718 123.914 121.223 -0.045 0.000 2.265 157 L HA 0.259 4.599 4.340 0.000 0.000 0.288 157 L C -0.644 176.222 176.870 -0.006 0.000 1.058 157 L CA 0.422 55.244 54.840 -0.030 0.000 0.809 157 L CB 1.306 43.366 42.059 0.002 0.000 1.179 157 L HN 0.467 nan 8.230 nan 0.000 0.429 158 T N 6.788 121.355 114.554 0.021 0.000 2.743 158 T HA 0.570 4.920 4.350 0.000 0.000 0.292 158 T C -0.891 173.906 174.700 0.162 0.000 0.972 158 T CA -0.144 62.000 62.100 0.074 0.000 0.967 158 T CB 0.702 69.643 68.868 0.122 0.000 0.926 158 T HN 0.477 nan 8.240 nan 0.000 0.459 159 L N 5.275 126.602 121.223 0.172 0.000 2.438 159 L HA 0.740 5.080 4.340 0.000 0.000 0.270 159 L C -1.419 175.638 176.870 0.312 0.000 0.972 159 L CA -0.607 54.389 54.840 0.261 0.000 0.831 159 L CB 1.812 44.008 42.059 0.228 0.000 1.273 159 L HN 0.419 nan 8.230 nan 0.000 0.405 160 V N 6.150 126.276 119.914 0.353 0.000 2.531 160 V HA 0.536 4.656 4.120 0.000 0.000 0.301 160 V C -0.425 175.783 176.094 0.191 0.000 1.034 160 V CA -0.526 61.953 62.300 0.298 0.000 0.865 160 V CB 1.646 33.609 31.823 0.232 0.000 0.995 160 V HN 0.611 nan 8.190 nan 0.000 0.424 161 L N 5.207 126.508 121.223 0.130 0.000 2.325 161 L HA 0.723 5.063 4.340 0.000 0.000 0.281 161 L C -0.814 176.119 176.870 0.105 0.000 1.004 161 L CA -0.753 54.145 54.840 0.095 0.000 0.823 161 L CB 2.057 44.215 42.059 0.165 0.000 1.236 161 L HN 0.363 nan 8.230 nan 0.000 0.415 162 V N 3.077 123.026 119.914 0.058 0.000 2.444 162 V HA 0.277 4.397 4.120 0.000 0.000 0.294 162 V C 0.088 176.183 176.094 0.000 0.000 1.022 162 V CA -1.011 61.326 62.300 0.061 0.000 0.850 162 V CB 1.902 33.700 31.823 -0.041 0.000 0.992 162 V HN 0.631 nan 8.190 nan 0.000 0.426 163 K N 3.588 123.976 120.400 -0.021 0.000 2.436 163 K HA 0.122 4.443 4.320 0.000 0.000 0.282 163 K C -0.186 176.329 176.600 -0.142 0.000 1.044 163 K CA 0.194 56.361 56.287 -0.201 0.000 1.028 163 K CB 0.149 32.424 32.500 -0.374 0.000 0.919 163 K HN 0.561 nan 8.250 nan 0.000 0.474 164 N N 2.535 121.151 118.700 -0.140 0.000 2.648 164 N HA 0.189 4.929 4.740 0.000 0.000 0.261 164 N C 0.128 175.579 175.510 -0.097 0.000 1.138 164 N CA 0.682 53.666 53.050 -0.110 0.000 0.804 164 N CB 0.928 39.352 38.487 -0.105 0.000 1.237 164 N HN 0.751 nan 8.380 nan 0.000 0.532 165 G N 2.598 111.343 108.800 -0.091 0.000 2.651 165 G HA2 -0.351 3.609 3.960 0.000 0.000 0.315 165 G HA3 -0.351 3.609 3.960 0.000 0.000 0.315 165 G C 0.958 175.811 174.900 -0.079 0.000 1.258 165 G CA 0.405 45.459 45.100 -0.076 0.000 1.002 165 G HN 0.803 nan 8.290 nan 0.000 0.551 166 G N -0.089 108.677 108.800 -0.056 0.000 2.920 166 G HA2 0.458 4.419 3.960 0.000 0.000 0.208 166 G HA3 0.458 4.419 3.960 0.000 0.000 0.208 166 G C 0.661 175.541 174.900 -0.033 0.000 1.159 166 G CA 0.902 45.977 45.100 -0.041 0.000 0.784 166 G HN 0.658 nan 8.290 nan 0.000 0.535 167 L N -0.206 120.980 121.223 -0.060 0.000 2.313 167 L HA 0.549 4.889 4.340 0.000 0.000 0.268 167 L C -0.340 176.429 176.870 -0.169 0.000 1.010 167 L CA -1.210 53.581 54.840 -0.081 0.000 0.814 167 L CB 2.314 44.326 42.059 -0.078 0.000 1.304 167 L HN -0.278 nan 8.230 nan 0.000 0.441 168 V N 1.184 120.908 119.914 -0.316 0.000 2.465 168 V HA 0.254 4.374 4.120 0.000 0.000 0.279 168 V C -0.230 175.619 176.094 -0.408 0.000 1.045 168 V CA -0.583 61.470 62.300 -0.411 0.000 0.938 168 V CB 1.405 32.847 31.823 -0.635 0.000 0.986 168 V HN 0.616 nan 8.190 nan 0.000 0.467 169 N N 3.239 121.769 118.700 -0.283 0.000 2.434 169 N HA 0.587 5.327 4.740 0.000 0.000 0.272 169 N C 0.113 175.400 175.510 -0.372 0.000 1.040 169 N CA 0.068 52.942 53.050 -0.293 0.000 0.956 169 N CB 1.845 40.221 38.487 -0.185 0.000 1.108 169 N HN 0.866 nan 8.380 nan 0.000 0.481 170 G N 0.530 108.915 108.800 -0.693 0.000 2.473 170 G HA2 0.550 4.510 3.960 0.000 0.000 0.321 170 G HA3 0.550 4.510 3.960 0.000 0.000 0.321 170 G C -1.895 172.682 174.900 -0.538 0.000 1.200 170 G CA -0.285 44.203 45.100 -1.019 0.000 0.963 170 G HN 0.427 nan 8.290 nan 0.000 0.483 171 Y N 0.751 120.938 120.300 -0.188 0.000 2.358 171 Y HA 0.570 5.120 4.550 0.000 0.000 0.324 171 Y C -1.650 174.411 175.900 0.268 0.000 1.123 171 Y CA -1.050 57.140 58.100 0.150 0.000 1.067 171 Y CB 1.892 40.456 38.460 0.172 0.000 1.230 171 Y HN 0.642 nan 8.280 nan 0.000 0.429 172 V N 6.491 126.513 119.914 0.179 0.000 2.733 172 V HA 0.884 5.004 4.120 0.000 0.000 0.306 172 V C -1.512 174.619 176.094 0.062 0.000 1.084 172 V CA 0.319 62.730 62.300 0.184 0.000 0.905 172 V CB 1.936 33.844 31.823 0.142 0.000 1.010 172 V HN 1.023 nan 8.190 nan 0.000 0.424 173 S N 6.365 122.109 115.700 0.073 0.000 2.579 173 S HA 0.872 5.342 4.470 0.000 0.000 0.272 173 S C -1.635 172.929 174.600 -0.060 0.000 1.141 173 S CA -0.780 57.432 58.200 0.020 0.000 0.843 173 S CB 1.944 65.142 63.200 -0.003 0.000 1.122 173 S HN 1.263 nan 8.310 nan 0.000 0.468 174 L N 1.629 122.726 121.223 -0.211 0.000 2.408 174 L HA 0.848 5.188 4.340 0.000 0.000 0.268 174 L C -1.703 175.022 176.870 -0.241 0.000 0.986 174 L CA -0.457 54.195 54.840 -0.313 0.000 0.820 174 L CB 2.071 43.711 42.059 -0.697 0.000 1.303 174 L HN 0.736 nan 8.230 nan 0.000 0.411 175 V N 3.960 123.770 119.914 -0.174 0.000 2.487 175 V HA 0.724 4.844 4.120 0.000 0.000 0.298 175 V C 0.590 176.596 176.094 -0.146 0.000 1.028 175 V CA -0.425 61.795 62.300 -0.133 0.000 0.860 175 V CB 1.511 33.288 31.823 -0.077 0.000 0.991 175 V HN 0.918 nan 8.190 nan 0.000 0.427 176 G N 2.598 111.300 108.800 -0.163 0.000 2.432 176 G HA2 0.455 4.416 3.960 0.000 0.000 0.257 176 G HA3 0.455 4.416 3.960 0.000 0.000 0.257 176 G C 0.474 175.309 174.900 -0.109 0.000 1.238 176 G CA -0.110 44.893 45.100 -0.162 0.000 0.838 176 G HN 0.515 nan 8.290 nan 0.000 0.547 177 V N 1.578 121.436 119.914 -0.094 0.000 2.854 177 V HA 0.077 4.198 4.120 0.000 0.000 0.236 177 V C 1.813 177.871 176.094 -0.060 0.000 1.157 177 V CA 1.259 63.519 62.300 -0.067 0.000 1.187 177 V CB -0.120 31.670 31.823 -0.056 0.000 0.949 177 V HN 0.844 nan 8.190 nan 0.000 0.488 178 S N 0.387 116.049 115.700 -0.063 0.000 2.600 178 S HA 0.051 4.522 4.470 0.000 0.000 0.265 178 S C 0.748 175.313 174.600 -0.058 0.000 1.325 178 S CA -0.112 58.057 58.200 -0.053 0.000 1.002 178 S CB 0.828 63.999 63.200 -0.048 0.000 0.921 178 S HN 0.342 nan 8.310 nan 0.000 0.554 179 D N 1.433 121.806 120.400 -0.045 0.000 2.144 179 D HA -0.033 4.607 4.640 0.000 0.000 0.199 179 D C 1.939 178.207 176.300 -0.052 0.000 0.984 179 D CA 1.710 55.684 54.000 -0.043 0.000 0.834 179 D CB -0.754 40.029 40.800 -0.029 0.000 0.955 179 D HN 0.737 nan 8.370 nan 0.000 0.465 180 T N -0.012 114.511 114.554 -0.052 0.000 2.777 180 T HA -0.083 4.267 4.350 0.000 0.000 0.266 180 T C 2.245 176.894 174.700 -0.085 0.000 1.040 180 T CA 0.696 62.763 62.100 -0.055 0.000 1.141 180 T CB -0.370 68.472 68.868 -0.043 0.000 0.868 180 T HN -0.018 nan 8.240 nan 0.000 0.444 181 V N 2.597 122.448 119.914 -0.105 0.000 2.343 181 V HA -0.120 4.001 4.120 0.000 0.000 0.247 181 V C 1.921 177.881 176.094 -0.224 0.000 1.051 181 V CA 1.393 63.595 62.300 -0.164 0.000 1.036 181 V CB -0.528 31.198 31.823 -0.162 0.000 0.654 181 V HN 0.465 nan 8.190 nan 0.000 0.451 182 N N -0.136 118.464 118.700 -0.167 0.000 2.434 182 N HA 0.001 4.741 4.740 0.000 0.000 0.196 182 N C 1.297 176.735 175.510 -0.119 0.000 1.183 182 N CA 0.419 53.370 53.050 -0.165 0.000 0.849 182 N CB 0.353 38.781 38.487 -0.098 0.000 0.992 182 N HN 0.617 nan 8.380 nan 0.000 0.460 183 Q N -0.827 118.907 119.800 -0.111 0.000 2.164 183 Q HA 0.315 4.655 4.340 0.000 0.000 0.226 183 Q C 1.458 177.427 176.000 -0.051 0.000 0.813 183 Q CA -0.174 55.594 55.803 -0.058 0.000 0.978 183 Q CB 0.542 29.260 28.738 -0.034 0.000 1.149 183 Q HN 0.283 nan 8.270 nan 0.000 0.489 184 M N -0.289 119.240 119.600 -0.118 0.000 2.159 184 M HA -0.089 4.391 4.480 0.000 0.000 0.263 184 M C 0.580 176.955 176.300 0.124 0.000 1.063 184 M CA 1.383 56.649 55.300 -0.058 0.000 1.110 184 M CB 0.029 32.532 32.600 -0.162 0.000 1.374 184 M HN 0.153 nan 8.290 nan 0.000 0.411 185 F N -0.034 119.827 119.950 -0.147 0.000 2.769 185 F HA 0.059 4.586 4.527 0.000 0.000 0.304 185 F C 2.121 177.866 175.800 -0.093 0.000 1.158 185 F CA 0.449 58.343 58.000 -0.176 0.000 1.398 185 F CB -1.626 37.153 39.000 -0.368 0.000 1.094 185 F HN 0.050 nan 8.300 nan 0.000 0.553 186 T N -0.280 114.341 114.554 0.111 0.000 3.118 186 T HA 0.011 4.362 4.350 0.000 0.000 0.260 186 T C 0.967 175.692 174.700 0.043 0.000 1.139 186 T CA 0.641 62.778 62.100 0.061 0.000 1.085 186 T CB 0.030 68.919 68.868 0.034 0.000 0.934 186 T HN 0.248 nan 8.240 nan 0.000 0.518 187 Q N 0.292 120.122 119.800 0.050 0.000 2.378 187 Q HA 0.354 4.694 4.340 0.000 0.000 0.276 187 Q C 0.742 176.744 176.000 0.004 0.000 1.083 187 Q CA -0.718 55.100 55.803 0.025 0.000 0.856 187 Q CB 1.471 30.225 28.738 0.026 0.000 1.383 187 Q HN 0.247 nan 8.270 nan 0.000 0.458 188 K N -1.049 119.345 120.400 -0.011 0.000 2.365 188 K HA 0.060 4.380 4.320 0.000 0.000 0.197 188 K C 0.602 177.174 176.600 -0.046 0.000 1.042 188 K CA 0.481 56.747 56.287 -0.035 0.000 0.987 188 K CB 0.295 32.779 32.500 -0.026 0.000 0.779 188 K HN 0.409 nan 8.250 nan 0.000 0.484 189 S N 0.012 115.699 115.700 -0.021 0.000 2.548 189 S HA 0.811 5.282 4.470 0.000 0.000 0.286 189 S C -0.857 173.757 174.600 0.023 0.000 1.098 189 S CA -0.507 57.684 58.200 -0.015 0.000 0.930 189 S CB 2.337 65.531 63.200 -0.010 0.000 1.070 189 S HN 0.368 nan 8.310 nan 0.000 0.480 190 A N 0.862 123.708 122.820 0.043 0.000 2.599 190 A HA 0.809 5.129 4.320 0.000 0.000 0.294 190 A C -0.681 176.972 177.584 0.113 0.000 1.055 190 A CA -0.524 51.574 52.037 0.102 0.000 0.683 190 A CB 1.320 20.449 19.000 0.216 0.000 1.278 190 A HN 1.288 nan 8.150 nan 0.000 0.412 191 T N 1.106 115.725 114.554 0.109 0.000 2.991 191 T HA 0.638 4.988 4.350 0.000 0.000 0.303 191 T C -1.534 173.241 174.700 0.125 0.000 1.015 191 T CA -0.208 61.962 62.100 0.117 0.000 1.007 191 T CB 0.268 69.182 68.868 0.077 0.000 1.034 191 T HN 0.597 nan 8.240 nan 0.000 0.446 192 I N 4.324 125.010 120.570 0.193 0.000 2.418 192 I HA 0.466 4.636 4.170 0.000 0.000 0.287 192 I C -0.307 175.983 176.117 0.288 0.000 1.008 192 I CA -0.690 60.734 61.300 0.206 0.000 1.104 192 I CB 2.096 40.206 38.000 0.184 0.000 1.264 192 I HN 0.495 nan 8.210 nan 0.000 0.438 193 Q N 7.193 127.112 119.800 0.199 0.000 2.310 193 Q HA 0.587 4.928 4.340 0.000 0.000 0.270 193 Q C -1.833 174.267 176.000 0.166 0.000 1.025 193 Q CA -0.669 55.234 55.803 0.167 0.000 0.772 193 Q CB 2.036 30.830 28.738 0.093 0.000 1.253 193 Q HN 0.617 nan 8.270 nan 0.000 0.450 194 L N 4.271 125.622 121.223 0.212 0.000 2.298 194 L HA 0.591 4.931 4.340 0.000 0.000 0.284 194 L C -0.429 176.490 176.870 0.083 0.000 1.013 194 L CA -0.631 54.323 54.840 0.189 0.000 0.824 194 L CB 1.514 43.762 42.059 0.315 0.000 1.221 194 L HN 0.465 nan 8.230 nan 0.000 0.418 195 R N 4.863 125.349 120.500 -0.023 0.000 2.229 195 R HA 0.603 4.943 4.340 0.000 0.000 0.332 195 R C -1.060 175.019 176.300 -0.368 0.000 0.989 195 R CA -0.555 55.399 56.100 -0.243 0.000 0.842 195 R CB 1.339 31.508 30.300 -0.219 0.000 1.119 195 R HN 0.503 nan 8.270 nan 0.000 0.456 196 L N 4.327 125.288 121.223 -0.437 0.000 2.296 196 L HA 0.488 4.828 4.340 0.000 0.000 0.286 196 L C -0.843 175.615 176.870 -0.688 0.000 1.023 196 L CA -0.925 53.647 54.840 -0.447 0.000 0.812 196 L CB 0.608 42.576 42.059 -0.152 0.000 1.223 196 L HN 0.487 nan 8.230 nan 0.000 0.421 197 Y N 2.392 122.474 120.300 -0.364 0.000 2.429 197 Y HA 0.617 5.167 4.550 0.000 0.000 0.342 197 Y C -0.402 175.240 175.900 -0.430 0.000 1.004 197 Y CA -0.670 57.306 58.100 -0.208 0.000 1.075 197 Y CB 1.945 40.367 38.460 -0.064 0.000 1.214 197 Y HN 0.279 nan 8.280 nan 0.000 0.455 198 F N 1.376 121.519 119.950 0.322 0.000 2.551 198 F HA 0.352 4.879 4.527 0.000 0.000 0.316 198 F C 0.008 175.971 175.800 0.272 0.000 1.089 198 F CA -1.311 56.857 58.000 0.280 0.000 0.915 198 F CB 1.394 40.577 39.000 0.305 0.000 1.186 198 F HN 0.520 nan 8.300 nan 0.000 0.456 199 D N -0.352 120.273 120.400 0.374 0.000 2.356 199 D HA 0.086 4.726 4.640 0.000 0.000 0.258 199 D C 1.184 177.678 176.300 0.323 0.000 1.279 199 D CA -0.080 54.073 54.000 0.255 0.000 1.016 199 D CB 0.082 40.984 40.800 0.171 0.000 1.107 199 D HN 0.419 nan 8.370 nan 0.000 0.544 200 S N -1.738 114.090 115.700 0.212 0.000 2.515 200 S HA -0.070 4.400 4.470 0.000 0.000 0.231 200 S C 1.492 176.271 174.600 0.299 0.000 0.987 200 S CA 0.398 58.741 58.200 0.239 0.000 0.936 200 S CB -0.444 62.825 63.200 0.115 0.000 0.766 200 S HN 0.346 nan 8.310 nan 0.000 0.528 201 S N 0.421 116.266 115.700 0.242 0.000 2.575 201 S HA 0.458 4.928 4.470 0.000 0.000 0.215 201 S C 1.359 176.077 174.600 0.196 0.000 0.966 201 S CA 0.321 58.637 58.200 0.192 0.000 0.911 201 S CB 0.086 63.373 63.200 0.145 0.000 0.780 201 S HN 1.014 nan 8.310 nan 0.000 0.514 202 G N 2.218 111.180 108.800 0.270 0.000 2.136 202 G HA2 -0.204 3.757 3.960 0.000 0.000 0.242 202 G HA3 -0.204 3.757 3.960 0.000 0.000 0.242 202 G C -0.303 174.788 174.900 0.319 0.000 0.989 202 G CA -0.447 44.764 45.100 0.185 0.000 0.682 202 G HN 0.438 nan 8.290 nan 0.000 0.522 203 N N -0.025 118.891 118.700 0.360 0.000 2.498 203 N HA 0.483 5.224 4.740 0.000 0.000 0.287 203 N C 0.221 175.956 175.510 0.375 0.000 1.097 203 N CA -0.614 52.639 53.050 0.338 0.000 0.973 203 N CB 1.773 40.381 38.487 0.202 0.000 1.153 203 N HN 0.273 nan 8.380 nan 0.000 0.472 204 L N 2.003 123.390 121.223 0.274 0.000 2.499 204 L HA 0.101 4.441 4.340 0.000 0.000 0.273 204 L C -0.343 176.520 176.870 -0.011 0.000 1.195 204 L CA 0.332 55.151 54.840 -0.035 0.000 0.882 204 L CB 0.099 42.135 42.059 -0.039 0.000 1.133 204 L HN 0.392 nan 8.230 nan 0.000 0.483 205 L N 6.492 127.678 121.223 -0.062 0.000 2.302 205 L HA 0.168 4.509 4.340 0.000 0.000 0.285 205 L C 1.396 178.269 176.870 0.005 0.000 1.090 205 L CA -0.198 54.647 54.840 0.009 0.000 0.866 205 L CB 0.483 42.567 42.059 0.042 0.000 1.244 205 L HN 0.793 nan 8.230 nan 0.000 0.435 206 T N 0.398 114.958 114.554 0.010 0.000 2.746 206 T HA -0.152 4.198 4.350 0.000 0.000 0.267 206 T C 1.270 175.983 174.700 0.021 0.000 1.039 206 T CA 1.447 63.554 62.100 0.012 0.000 1.142 206 T CB 0.022 68.900 68.868 0.016 0.000 0.866 206 T HN 0.572 nan 8.240 nan 0.000 0.444 207 D N 0.901 121.313 120.400 0.019 0.000 2.144 207 D HA -0.056 4.584 4.640 0.000 0.000 0.199 207 D C 2.143 178.459 176.300 0.028 0.000 0.984 207 D CA 1.071 55.081 54.000 0.017 0.000 0.834 207 D CB -0.176 40.627 40.800 0.005 0.000 0.955 207 D HN 0.435 nan 8.370 nan 0.000 0.465 208 E N -0.071 120.153 120.200 0.040 0.000 2.299 208 E HA 0.097 4.447 4.350 0.000 0.000 0.193 208 E C 0.440 177.165 176.600 0.208 0.000 0.998 208 E CA 0.187 56.626 56.400 0.066 0.000 0.851 208 E CB 0.321 29.997 29.700 -0.039 0.000 0.795 208 E HN -0.033 nan 8.360 nan 0.000 0.492 209 S N 0.226 116.025 115.700 0.164 0.000 2.672 209 S HA 0.192 4.663 4.470 0.000 0.000 0.276 209 S C 0.569 175.206 174.600 0.062 0.000 1.207 209 S CA -0.624 57.645 58.200 0.115 0.000 1.002 209 S CB 1.100 64.293 63.200 -0.010 0.000 0.998 209 S HN 0.128 nan 8.310 nan 0.000 0.542 210 N N 0.036 118.759 118.700 0.038 0.000 2.300 210 N HA 0.044 4.785 4.740 0.000 0.000 0.179 210 N C 0.087 175.618 175.510 0.035 0.000 1.016 210 N CA 0.211 53.286 53.050 0.043 0.000 0.876 210 N CB -0.084 38.437 38.487 0.057 0.000 0.979 210 N HN 0.360 nan 8.380 nan 0.000 0.432 211 L N 1.459 122.699 121.223 0.029 0.000 2.418 211 L HA 0.101 4.441 4.340 0.000 0.000 0.274 211 L C 0.479 177.358 176.870 0.015 0.000 1.135 211 L CA 0.376 55.233 54.840 0.030 0.000 0.870 211 L CB 0.664 42.750 42.059 0.044 0.000 1.154 211 L HN -0.071 nan 8.230 nan 0.000 0.462 212 K N 5.843 126.253 120.400 0.017 0.000 2.358 212 K HA 0.383 4.703 4.320 0.000 0.000 0.200 212 K C -0.355 176.255 176.600 0.016 0.000 1.030 212 K CA 0.323 56.619 56.287 0.014 0.000 1.097 212 K CB 0.291 32.798 32.500 0.011 0.000 0.862 212 K HN 0.532 nan 8.250 nan 0.000 0.534 213 I N 2.766 123.349 120.570 0.021 0.000 2.418 213 I HA 0.233 4.403 4.170 0.000 0.000 0.287 213 I C -2.485 173.658 176.117 0.043 0.000 1.008 213 I CA -2.448 58.867 61.300 0.025 0.000 1.104 213 I CB 2.082 40.091 38.000 0.014 0.000 1.264 213 I HN -0.258 nan 8.210 nan 0.000 0.438 214 P HA 0.137 nan 4.420 nan 0.000 0.267 214 P C -0.377 176.983 177.300 0.101 0.000 1.200 214 P CA -0.081 63.068 63.100 0.081 0.000 0.772 214 P CB 0.499 32.245 31.700 0.077 0.000 0.855 215 L N 2.295 123.605 121.223 0.145 0.000 2.476 215 L HA 0.368 4.708 4.340 0.000 0.000 0.255 215 L C 1.135 178.082 176.870 0.129 0.000 1.218 215 L CA 0.083 55.016 54.840 0.154 0.000 0.819 215 L CB -0.026 42.145 42.059 0.187 0.000 1.119 215 L HN 0.495 nan 8.230 nan 0.000 0.485 216 K N -0.454 120.042 120.400 0.160 0.000 2.555 216 K HA 0.425 4.746 4.320 0.000 0.000 0.279 216 K C -1.448 175.212 176.600 0.101 0.000 0.986 216 K CA -1.015 55.352 56.287 0.133 0.000 0.880 216 K CB 1.301 33.897 32.500 0.161 0.000 1.474 216 K HN 0.293 nan 8.250 nan 0.000 0.433 217 N N 1.175 119.879 118.700 0.006 0.000 2.483 217 N HA 0.050 4.791 4.740 0.000 0.000 0.269 217 N C 0.368 175.798 175.510 -0.133 0.000 1.209 217 N CA -0.301 52.675 53.050 -0.124 0.000 0.969 217 N CB 1.457 39.900 38.487 -0.073 0.000 1.173 217 N HN 0.683 nan 8.380 nan 0.000 0.475 218 K N -0.061 120.103 120.400 -0.393 0.000 2.155 218 K HA -0.018 4.302 4.320 0.000 0.000 0.203 218 K C -0.137 176.397 176.600 -0.110 0.000 1.052 218 K CA 0.642 56.666 56.287 -0.439 0.000 0.948 218 K CB 0.147 32.166 32.500 -0.802 0.000 0.728 218 K HN 0.578 nan 8.250 nan 0.000 0.448 219 S N -0.178 115.468 115.700 -0.090 0.000 2.667 219 S HA 0.665 5.135 4.470 0.000 0.000 0.304 219 S C -0.422 174.176 174.600 -0.002 0.000 1.135 219 S CA -0.688 57.492 58.200 -0.032 0.000 1.125 219 S CB 1.506 64.679 63.200 -0.046 0.000 0.996 219 S HN 0.323 nan 8.310 nan 0.000 0.474 231 K N 2.578 123.019 120.400 0.068 0.000 2.113 231 K HA -0.077 4.243 4.320 0.000 0.000 0.208 231 K C 1.852 178.383 176.600 -0.115 0.000 1.047 231 K CA 1.656 57.912 56.287 -0.052 0.000 0.928 231 K CB -0.273 32.242 32.500 0.025 0.000 0.716 231 K HN 0.394 nan 8.250 nan 0.000 0.446 232 A N -0.299 122.474 122.820 -0.079 0.000 2.209 232 A HA -0.017 4.304 4.320 0.000 0.000 0.212 232 A C 1.316 178.706 177.584 -0.324 0.000 1.158 232 A CA 0.641 52.550 52.037 -0.212 0.000 0.742 232 A CB -0.394 18.435 19.000 -0.286 0.000 0.790 232 A HN 0.341 nan 8.150 nan 0.000 0.472 233 F N -0.905 118.975 119.950 -0.118 0.000 2.749 233 F HA 0.242 4.769 4.527 0.001 0.000 0.300 233 F C 1.075 176.837 175.800 -0.065 0.000 1.103 233 F CA 0.002 57.950 58.000 -0.086 0.000 1.342 233 F CB 0.066 39.013 39.000 -0.088 0.000 1.098 233 F HN 0.050 nan 8.300 nan 0.000 0.586 234 M N 2.264 121.807 119.600 -0.095 0.000 2.255 234 M HA 0.214 4.694 4.480 0.000 0.000 0.336 234 M C -2.317 173.937 176.300 -0.077 0.000 1.135 234 M CA -2.174 52.940 55.300 -0.310 0.000 1.145 234 M CB -0.070 31.922 32.600 -1.013 0.000 1.473 234 M HN -0.257 nan 8.290 nan 0.000 0.462 235 P HA 0.012 nan 4.420 nan 0.000 0.267 235 P C -0.170 177.208 177.300 0.130 0.000 1.209 235 P CA -0.013 62.967 63.100 -0.199 0.000 0.763 235 P CB 0.309 31.649 31.700 -0.601 0.000 0.816 236 S N 2.698 118.548 115.700 0.249 0.000 2.546 236 S HA 0.004 4.474 4.470 0.000 0.000 0.290 236 S C 1.368 176.052 174.600 0.141 0.000 1.290 236 S CA 0.151 58.450 58.200 0.164 0.000 1.069 236 S CB -0.402 62.833 63.200 0.057 0.000 0.846 236 S HN 0.442 nan 8.310 nan 0.000 0.495 237 T N 4.609 119.261 114.554 0.162 0.000 3.055 237 T HA -0.018 4.332 4.350 0.000 0.000 0.265 237 T C 1.746 176.463 174.700 0.028 0.000 1.111 237 T CA 1.446 63.611 62.100 0.108 0.000 1.118 237 T CB -0.214 68.751 68.868 0.162 0.000 0.909 237 T HN 0.767 nan 8.240 nan 0.000 0.501 238 T N 1.611 116.163 114.554 -0.003 0.000 2.809 238 T HA 0.098 4.448 4.350 0.000 0.000 0.260 238 T C 2.397 177.009 174.700 -0.146 0.000 1.039 238 T CA 1.002 63.072 62.100 -0.049 0.000 1.141 238 T CB -0.338 68.507 68.868 -0.038 0.000 0.869 238 T HN 0.376 nan 8.240 nan 0.000 0.437 239 A N 0.619 123.267 122.820 -0.286 0.000 1.929 239 A HA 0.091 4.411 4.320 0.000 0.000 0.216 239 A C 0.255 177.389 177.584 -0.750 0.000 1.176 239 A CA 0.804 52.480 52.037 -0.601 0.000 0.628 239 A CB -0.378 18.072 19.000 -0.918 0.000 0.816 239 A HN 0.598 nan 8.150 nan 0.000 0.444 240 Y N 0.172 120.429 120.300 -0.073 0.000 2.787 240 Y HA 0.387 4.938 4.550 0.001 0.000 0.352 240 Y C -2.740 173.043 175.900 -0.195 0.000 1.027 240 Y CA -3.731 54.282 58.100 -0.144 0.000 1.219 240 Y CB 0.524 38.858 38.460 -0.211 0.000 1.110 240 Y HN 0.128 nan 8.280 nan 0.000 0.614 241 P HA 0.166 nan 4.420 nan 0.000 0.276 241 P C -0.513 176.721 177.300 -0.110 0.000 1.244 241 P CA -0.373 62.699 63.100 -0.046 0.000 0.801 241 P CB 1.109 32.816 31.700 0.013 0.000 1.006 242 F N 0.827 120.783 119.950 0.010 0.000 2.484 242 F HA 0.156 4.684 4.527 0.000 0.000 0.360 242 F C 1.472 177.274 175.800 0.004 0.000 1.101 242 F CA 0.542 58.544 58.000 0.002 0.000 1.251 242 F CB 0.037 39.031 39.000 -0.010 0.000 1.132 242 F HN 0.108 nan 8.300 nan 0.000 0.570 243 N N 0.978 119.785 118.700 0.178 0.000 2.400 243 N HA 0.157 4.897 4.740 0.000 0.000 0.288 243 N C 0.578 176.144 175.510 0.094 0.000 1.024 243 N CA -0.080 53.034 53.050 0.106 0.000 0.894 243 N CB 1.869 40.399 38.487 0.073 0.000 1.173 243 N HN 0.669 nan 8.380 nan 0.000 0.487 244 T N -2.681 111.913 114.554 0.067 0.000 3.060 244 T HA 0.008 4.358 4.350 0.000 0.000 0.249 244 T C 1.340 176.064 174.700 0.039 0.000 1.079 244 T CA 0.286 62.413 62.100 0.046 0.000 1.013 244 T CB -0.020 68.866 68.868 0.031 0.000 0.975 244 T HN 0.524 nan 8.240 nan 0.000 0.518 245 T N -0.582 113.998 114.554 0.044 0.000 4.030 245 T HA 0.418 4.768 4.350 0.000 0.000 0.282 245 T C 1.210 175.936 174.700 0.042 0.000 1.102 245 T CA 0.606 62.728 62.100 0.037 0.000 1.138 245 T CB 0.170 69.059 68.868 0.036 0.000 2.308 245 T HN 0.134 nan 8.240 nan 0.000 0.456 246 T N -1.200 113.379 114.554 0.043 0.000 3.123 246 T HA 0.260 4.611 4.350 0.000 0.000 0.259 246 T C 0.733 175.466 174.700 0.055 0.000 0.871 246 T CA 0.327 62.455 62.100 0.047 0.000 0.857 246 T CB -0.207 68.682 68.868 0.035 0.000 1.267 246 T HN 0.737 nan 8.240 nan 0.000 0.556 247 R N 2.421 122.951 120.500 0.050 0.000 2.893 247 R HA 0.388 4.728 4.340 0.000 0.000 0.243 247 R C 0.342 176.687 176.300 0.075 0.000 1.481 247 R CA 0.282 56.415 56.100 0.055 0.000 1.250 247 R CB -1.397 28.928 30.300 0.041 0.000 1.213 247 R HN 0.639 nan 8.270 nan 0.000 0.609 248 D N -0.492 119.975 120.400 0.110 0.000 2.363 248 D HA -0.001 4.639 4.640 0.000 0.000 0.214 248 D C 0.887 177.322 176.300 0.225 0.000 1.093 248 D CA 0.396 54.483 54.000 0.145 0.000 0.837 248 D CB 0.236 41.133 40.800 0.161 0.000 0.948 248 D HN 0.267 nan 8.370 nan 0.000 0.507 249 S N 1.220 117.029 115.700 0.181 0.000 2.399 249 S HA -0.265 4.206 4.470 0.000 0.000 0.235 249 S C 1.527 176.267 174.600 0.234 0.000 1.063 249 S CA 1.597 59.910 58.200 0.188 0.000 1.070 249 S CB -0.252 63.007 63.200 0.098 0.000 0.904 249 S HN 0.474 nan 8.310 nan 0.000 0.456 250 E N 0.310 120.611 120.200 0.167 0.000 2.511 250 E HA 0.033 4.383 4.350 0.000 0.000 0.196 250 E C 0.810 177.519 176.600 0.181 0.000 1.066 250 E CA 0.172 56.665 56.400 0.155 0.000 0.871 250 E CB -0.103 29.660 29.700 0.106 0.000 0.863 250 E HN 0.464 nan 8.360 nan 0.000 0.520 251 N N -0.549 118.225 118.700 0.123 0.000 2.336 251 N HA 0.025 4.765 4.740 0.000 0.000 0.189 251 N C -0.877 174.445 175.510 -0.313 0.000 1.113 251 N CA 0.283 53.292 53.050 -0.069 0.000 0.858 251 N CB 0.346 38.709 38.487 -0.208 0.000 0.970 251 N HN 0.087 nan 8.380 nan 0.000 0.471 252 Y N 0.068 120.273 120.300 -0.159 0.000 2.360 252 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 252 Y C 0.062 175.725 175.900 -0.396 0.000 1.039 252 Y CA -0.851 57.041 58.100 -0.348 0.000 1.109 252 Y CB 1.340 39.578 38.460 -0.369 0.000 1.201 252 Y HN -0.192 nan 8.280 nan 0.000 0.458 253 I N 3.352 123.725 120.570 -0.329 0.000 2.412 253 I HA 0.360 4.530 4.170 0.000 0.000 0.296 253 I C -0.787 175.103 176.117 -0.378 0.000 0.987 253 I CA -0.519 60.648 61.300 -0.222 0.000 1.180 253 I CB 1.254 39.213 38.000 -0.068 0.000 1.340 253 I HN 0.648 nan 8.210 nan 0.000 0.455 254 H N 2.892 122.012 119.070 0.083 0.000 2.690 254 H HA 0.851 5.407 4.556 0.000 0.000 0.368 254 H C 0.069 175.430 175.328 0.054 0.000 1.150 254 H CA -0.634 55.415 56.048 0.003 0.000 1.174 254 H CB 2.176 31.926 29.762 -0.021 0.000 1.684 254 H HN 0.772 nan 8.280 nan 0.000 0.538 255 G N 0.547 109.361 108.800 0.024 0.000 2.428 255 G HA2 0.446 4.406 3.960 0.000 0.000 0.305 255 G HA3 0.446 4.406 3.960 0.000 0.000 0.305 255 G C -1.820 172.964 174.900 -0.193 0.000 1.260 255 G CA -0.722 44.396 45.100 0.030 0.000 0.853 255 G HN 0.511 nan 8.290 nan 0.000 0.480 256 I N 0.644 121.145 120.570 -0.116 0.000 2.569 256 I HA 0.452 4.622 4.170 0.000 0.000 0.290 256 I C 0.275 176.248 176.117 -0.239 0.000 1.088 256 I CA -0.836 60.320 61.300 -0.241 0.000 1.047 256 I CB 1.903 39.774 38.000 -0.215 0.000 1.237 256 I HN 0.930 nan 8.210 nan 0.000 0.421 257 C N 3.181 122.280 119.300 -0.335 0.000 3.017 257 C HA 0.795 5.255 4.460 0.000 0.000 0.380 257 C C -1.008 173.675 174.990 -0.512 0.000 1.583 257 C CA -0.901 57.986 59.018 -0.219 0.000 1.616 257 C CB 1.391 29.182 27.740 0.085 0.000 2.145 257 C HN 0.647 nan 8.230 nan 0.000 0.466 258 Y N -1.260 119.103 120.300 0.104 0.000 2.524 258 Y HA 0.577 5.128 4.550 0.000 0.000 0.347 258 Y C -0.693 175.297 175.900 0.150 0.000 1.005 258 Y CA -0.605 57.556 58.100 0.101 0.000 1.025 258 Y CB 1.375 39.872 38.460 0.062 0.000 1.275 258 Y HN 0.818 nan 8.280 nan 0.000 0.460 259 Y N 3.001 123.399 120.300 0.163 0.000 2.341 259 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 259 Y C -0.817 175.154 175.900 0.119 0.000 1.014 259 Y CA -1.484 56.697 58.100 0.135 0.000 1.111 259 Y CB 1.132 39.666 38.460 0.124 0.000 1.194 259 Y HN 0.641 nan 8.280 nan 0.000 0.462 260 M N 6.497 125.756 119.600 -0.569 0.000 2.084 260 M HA 0.192 4.672 4.480 0.000 0.000 0.351 260 M C 0.131 175.929 176.300 -0.836 0.000 1.240 260 M CA -0.615 54.386 55.300 -0.498 0.000 1.083 260 M CB 0.835 33.271 32.600 -0.274 0.000 1.593 260 M HN 0.853 nan 8.290 nan 0.000 0.463 261 T N -0.287 114.024 114.554 -0.405 0.000 2.932 261 T HA 0.061 4.412 4.350 0.000 0.000 0.312 261 T C 1.260 175.916 174.700 -0.073 0.000 1.071 261 T CA -0.214 61.809 62.100 -0.128 0.000 1.128 261 T CB 0.749 69.673 68.868 0.094 0.000 0.984 261 T HN 0.778 nan 8.240 nan 0.000 0.549 262 S N 1.771 117.502 115.700 0.051 0.000 2.406 262 S HA -0.137 4.333 4.470 0.000 0.000 0.228 262 S C 1.728 176.369 174.600 0.068 0.000 1.020 262 S CA 0.424 58.656 58.200 0.052 0.000 0.965 262 S CB -1.051 62.212 63.200 0.105 0.000 0.798 262 S HN 0.794 nan 8.310 nan 0.000 0.488 263 Y N 3.991 124.301 120.300 0.016 0.000 2.070 263 Y HA -0.090 4.460 4.550 0.000 0.000 0.279 263 Y C 1.716 177.615 175.900 -0.002 0.000 1.134 263 Y CA 2.291 60.398 58.100 0.012 0.000 1.113 263 Y CB -0.241 38.231 38.460 0.021 0.000 0.981 263 Y HN 0.510 nan 8.280 nan 0.000 0.487 264 D N -1.797 118.558 120.400 -0.075 0.000 2.527 264 D HA 0.096 4.736 4.640 0.000 0.000 0.224 264 D C 0.124 176.380 176.300 -0.073 0.000 1.217 264 D CA 0.073 53.975 54.000 -0.165 0.000 0.819 264 D CB -0.112 40.672 40.800 -0.025 0.000 1.061 264 D HN 0.500 nan 8.370 nan 0.000 0.515 265 R N -0.953 119.514 120.500 -0.056 0.000 3.872 265 R HA -0.136 4.204 4.340 0.000 0.000 0.341 265 R C 0.506 176.773 176.300 -0.053 0.000 1.172 265 R CA 0.801 56.856 56.100 -0.074 0.000 0.901 265 R CB -2.978 27.274 30.300 -0.080 0.000 1.422 265 R HN 0.411 nan 8.270 nan 0.000 0.523 266 S N 1.363 117.054 115.700 -0.014 0.000 2.572 266 S HA 0.415 4.885 4.470 0.000 0.000 0.279 266 S C 0.405 175.007 174.600 0.003 0.000 1.341 266 S CA -0.090 58.114 58.200 0.006 0.000 1.043 266 S CB 0.451 63.677 63.200 0.043 0.000 0.887 266 S HN 0.185 nan 8.310 nan 0.000 0.516 267 L N 3.834 125.069 121.223 0.019 0.000 2.281 267 L HA 0.406 4.746 4.340 0.000 0.000 0.285 267 L C -0.148 176.812 176.870 0.150 0.000 1.074 267 L CA -0.398 54.483 54.840 0.070 0.000 0.817 267 L CB 1.099 43.164 42.059 0.011 0.000 1.168 267 L HN 0.446 nan 8.230 nan 0.000 0.434 268 V N 6.535 126.563 119.914 0.191 0.000 2.398 268 V HA 0.426 4.546 4.120 0.000 0.000 0.286 268 V C -2.116 174.065 176.094 0.145 0.000 1.026 268 V CA -1.779 60.612 62.300 0.152 0.000 0.868 268 V CB 1.678 33.567 31.823 0.111 0.000 0.982 268 V HN 0.623 nan 8.190 nan 0.000 0.443 269 P HA 0.330 nan 4.420 nan 0.000 0.276 269 P C -0.972 176.232 177.300 -0.161 0.000 1.235 269 P CA -0.035 62.985 63.100 -0.133 0.000 0.772 269 P CB 0.509 32.166 31.700 -0.072 0.000 0.871 270 L N 3.556 124.649 121.223 -0.217 0.000 2.325 270 L HA 0.384 4.725 4.340 0.000 0.000 0.281 270 L C 0.321 177.113 176.870 -0.131 0.000 1.004 270 L CA -0.808 53.974 54.840 -0.097 0.000 0.823 270 L CB 1.253 43.349 42.059 0.061 0.000 1.236 270 L HN 0.233 nan 8.230 nan 0.000 0.415 271 N N 3.748 122.384 118.700 -0.106 0.000 2.452 271 N HA 0.211 4.952 4.740 0.000 0.000 0.266 271 N C -0.649 174.752 175.510 -0.183 0.000 1.175 271 N CA -0.031 52.934 53.050 -0.141 0.000 0.945 271 N CB 1.925 40.349 38.487 -0.105 0.000 1.063 271 N HN 0.417 nan 8.380 nan 0.000 0.472 272 I N 1.370 121.729 120.570 -0.352 0.000 2.404 272 I HA 0.284 4.454 4.170 0.000 0.000 0.293 272 I C -0.341 175.501 176.117 -0.460 0.000 0.992 272 I CA -0.344 60.601 61.300 -0.591 0.000 1.149 272 I CB 1.177 38.583 38.000 -0.990 0.000 1.315 272 I HN 0.447 nan 8.210 nan 0.000 0.446 273 S N 7.528 123.012 115.700 -0.361 0.000 2.538 273 S HA 0.716 5.186 4.470 0.000 0.000 0.288 273 S C -0.790 173.617 174.600 -0.322 0.000 1.108 273 S CA -0.731 57.341 58.200 -0.214 0.000 0.971 273 S CB 1.166 64.416 63.200 0.084 0.000 1.041 273 S HN 0.534 nan 8.310 nan 0.000 0.483 274 I N 3.647 123.991 120.570 -0.376 0.000 2.355 274 I HA 0.347 4.518 4.170 0.000 0.000 0.288 274 I C -0.180 175.599 176.117 -0.563 0.000 0.999 274 I CA -0.494 60.486 61.300 -0.533 0.000 1.163 274 I CB 1.719 39.348 38.000 -0.619 0.000 1.316 274 I HN 0.569 nan 8.210 nan 0.000 0.454 275 M N 7.453 126.673 119.600 -0.632 0.000 2.113 275 M HA 0.469 4.949 4.480 0.000 0.000 0.352 275 M C -1.278 174.614 176.300 -0.679 0.000 1.170 275 M CA -0.609 54.205 55.300 -0.809 0.000 1.053 275 M CB 0.984 33.074 32.600 -0.850 0.000 1.601 275 M HN 0.479 nan 8.290 nan 0.000 0.459 276 L N 6.312 127.125 121.223 -0.684 0.000 2.264 276 L HA 0.365 4.705 4.340 0.000 0.000 0.289 276 L C 0.556 177.128 176.870 -0.496 0.000 1.044 276 L CA -0.610 53.849 54.840 -0.635 0.000 0.807 276 L CB 0.855 42.368 42.059 -0.911 0.000 1.192 276 L HN 0.917 nan 8.230 nan 0.000 0.425 277 N N 1.530 119.956 118.700 -0.456 0.000 1.742 277 N HA -0.404 4.336 4.740 0.000 0.000 0.162 277 N C 1.183 176.357 175.510 -0.560 0.000 0.678 277 N CA 1.537 54.178 53.050 -0.683 0.000 1.210 277 N CB -0.893 37.036 38.487 -0.930 0.000 1.358 277 N HN 0.850 nan 8.380 nan 0.000 0.440 278 S N -0.537 114.809 115.700 -0.590 0.000 1.637 278 S HA -0.310 4.161 4.470 0.000 0.000 0.232 278 S C 0.126 174.792 174.600 0.111 0.000 0.808 278 S CA 2.186 60.278 58.200 -0.181 0.000 1.437 278 S CB -0.654 62.426 63.200 -0.199 0.000 1.838 278 S HN 0.775 nan 8.310 nan 0.000 0.525 279 R N 1.714 122.328 120.500 0.190 0.000 2.513 279 R HA 0.506 4.846 4.340 0.000 0.000 0.301 279 R C -0.961 175.583 176.300 0.406 0.000 0.968 279 R CA 0.317 56.586 56.100 0.283 0.000 0.872 279 R CB 1.746 32.138 30.300 0.154 0.000 1.177 279 R HN 0.454 nan 8.270 nan 0.000 0.444 280 T N 4.115 118.815 114.554 0.243 0.000 2.779 280 T HA 0.327 4.677 4.350 0.000 0.000 0.280 280 T C 1.354 175.996 174.700 -0.097 0.000 0.987 280 T CA -0.795 61.312 62.100 0.012 0.000 0.966 280 T CB 0.629 69.280 68.868 -0.362 0.000 0.933 280 T HN 0.677 nan 8.240 nan 0.000 0.442 281 I N 2.443 122.885 120.570 -0.213 0.000 3.883 281 I HA 0.444 4.614 4.170 0.000 0.000 0.326 281 I C 0.461 176.454 176.117 -0.208 0.000 1.283 281 I CA -0.439 60.738 61.300 -0.204 0.000 1.161 281 I CB 0.162 38.012 38.000 -0.251 0.000 1.012 281 I HN 0.462 nan 8.210 nan 0.000 0.421 282 S N 0.257 115.818 115.700 -0.232 0.000 2.552 282 S HA 0.268 4.738 4.470 0.000 0.000 0.272 282 S C 0.786 175.279 174.600 -0.179 0.000 1.150 282 S CA 0.015 58.105 58.200 -0.183 0.000 0.849 282 S CB 1.462 64.555 63.200 -0.178 0.000 1.113 282 S HN 0.339 nan 8.310 nan 0.000 0.458 283 S N 3.111 118.728 115.700 -0.139 0.000 2.419 283 S HA -0.146 4.325 4.470 0.000 0.000 0.235 283 S C 1.452 175.979 174.600 -0.121 0.000 1.019 283 S CA 1.368 59.489 58.200 -0.133 0.000 0.982 283 S CB -0.763 62.380 63.200 -0.096 0.000 0.789 283 S HN 0.717 nan 8.310 nan 0.000 0.490 284 N N 1.608 120.248 118.700 -0.099 0.000 2.137 284 N HA -0.018 4.722 4.740 0.000 0.000 0.190 284 N C 0.295 175.773 175.510 -0.054 0.000 1.017 284 N CA 0.769 53.782 53.050 -0.062 0.000 0.859 284 N CB -0.718 37.739 38.487 -0.049 0.000 1.002 284 N HN 0.339 nan 8.380 nan 0.000 0.428 285 V N 1.065 120.919 119.914 -0.100 0.000 2.508 285 V HA 0.220 4.340 4.120 0.000 0.000 0.281 285 V C 1.074 177.095 176.094 -0.122 0.000 1.041 285 V CA 0.085 62.358 62.300 -0.045 0.000 1.016 285 V CB 1.226 33.007 31.823 -0.070 0.000 0.984 285 V HN 0.217 nan 8.190 nan 0.000 0.478 286 A N 4.328 127.137 122.820 -0.019 0.000 2.070 286 A HA 0.434 4.754 4.320 0.000 0.000 0.202 286 A C 0.286 177.675 177.584 -0.326 0.000 1.277 286 A CA 0.370 52.244 52.037 -0.271 0.000 0.872 286 A CB 0.381 19.180 19.000 -0.335 0.000 0.933 286 A HN 0.683 nan 8.150 nan 0.000 0.475 287 Y N -1.829 118.750 120.300 0.465 0.000 2.609 287 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 287 Y C -0.039 176.169 175.900 0.514 0.000 1.058 287 Y CA -0.812 57.557 58.100 0.449 0.000 1.055 287 Y CB 1.852 40.446 38.460 0.224 0.000 1.292 287 Y HN 0.225 nan 8.280 nan 0.000 0.476 288 A N 1.742 124.822 122.820 0.433 0.000 2.547 288 A HA 0.857 5.177 4.320 0.000 0.000 0.297 288 A C -1.795 175.776 177.584 -0.022 0.000 1.056 288 A CA -0.583 51.602 52.037 0.245 0.000 0.688 288 A CB 1.092 20.228 19.000 0.227 0.000 1.282 288 A HN 0.655 nan 8.150 nan 0.000 0.400 289 I N 1.470 121.994 120.570 -0.076 0.000 2.478 289 I HA 0.411 4.581 4.170 0.000 0.000 0.287 289 I C -0.414 175.407 176.117 -0.493 0.000 1.042 289 I CA -0.303 60.798 61.300 -0.331 0.000 1.067 289 I CB 2.143 40.008 38.000 -0.223 0.000 1.233 289 I HN 0.791 nan 8.210 nan 0.000 0.431 290 Q N 6.259 125.682 119.800 -0.628 0.000 2.333 290 Q HA 0.528 4.869 4.340 0.000 0.000 0.268 290 Q C -1.826 173.766 176.000 -0.680 0.000 1.007 290 Q CA -0.612 54.880 55.803 -0.519 0.000 0.810 290 Q CB 1.661 30.194 28.738 -0.342 0.000 1.264 290 Q HN 0.477 nan 8.270 nan 0.000 0.452 291 F N 1.975 121.771 119.950 -0.257 0.000 2.421 291 F HA 0.415 4.942 4.527 0.000 0.000 0.337 291 F C 0.224 175.783 175.800 -0.402 0.000 1.105 291 F CA -0.583 57.146 58.000 -0.452 0.000 1.049 291 F CB 1.532 40.218 39.000 -0.524 0.000 1.139 291 F HN 0.498 nan 8.300 nan 0.000 0.479 292 E N 3.729 123.705 120.200 -0.373 0.000 2.274 292 E HA 0.210 4.560 4.350 0.000 0.000 0.269 292 E C -1.799 174.633 176.600 -0.280 0.000 0.891 292 E CA -0.579 55.717 56.400 -0.174 0.000 0.784 292 E CB 1.145 30.805 29.700 -0.066 0.000 1.225 292 E HN 0.571 nan 8.360 nan 0.000 0.412 293 W N 3.376 124.680 121.300 0.008 0.000 2.469 293 W HA 0.430 5.091 4.660 0.001 0.000 0.320 293 W C -0.052 176.466 176.519 -0.002 0.000 1.086 293 W CA -0.861 56.474 57.345 -0.016 0.000 1.211 293 W CB 1.557 31.021 29.460 0.008 0.000 1.298 293 W HN 0.410 nan 8.180 nan 0.000 0.525 294 N N 3.062 121.858 118.700 0.161 0.000 2.399 294 N HA 0.270 5.011 4.740 0.000 0.000 0.284 294 N C -1.452 174.075 175.510 0.028 0.000 1.025 294 N CA -0.648 52.450 53.050 0.081 0.000 0.885 294 N CB 2.673 41.169 38.487 0.016 0.000 1.339 294 N HN 0.225 nan 8.380 nan 0.000 0.487 295 L N 2.853 124.078 121.223 0.004 0.000 2.275 295 L HA 0.426 4.766 4.340 0.000 0.000 0.288 295 L C -0.121 176.698 176.870 -0.086 0.000 1.046 295 L CA 0.026 54.793 54.840 -0.122 0.000 0.805 295 L CB 0.417 42.303 42.059 -0.288 0.000 1.193 295 L HN 0.538 nan 8.230 nan 0.000 0.426 296 N N 4.559 123.202 118.700 -0.094 0.000 2.725 296 N HA 0.551 5.291 4.740 0.000 0.000 0.248 296 N C -1.357 174.114 175.510 -0.065 0.000 1.402 296 N CA -0.204 52.807 53.050 -0.066 0.000 0.766 296 N CB 0.878 39.334 38.487 -0.051 0.000 1.223 296 N HN 0.806 nan 8.380 nan 0.000 0.515 297 A N 0.855 123.633 122.820 -0.071 0.000 2.313 297 A HA 0.653 4.973 4.320 0.000 0.000 0.323 297 A C 0.986 178.547 177.584 -0.038 0.000 1.133 297 A CA -0.219 51.784 52.037 -0.057 0.000 0.847 297 A CB 0.990 19.946 19.000 -0.073 0.000 1.308 297 A HN 0.529 nan 8.150 nan 0.000 0.475 298 K N -0.133 120.252 120.400 -0.026 0.000 2.296 298 K HA 0.187 4.507 4.320 0.000 0.000 0.200 298 K C 0.491 177.081 176.600 -0.017 0.000 1.048 298 K CA 1.786 58.061 56.287 -0.019 0.000 0.966 298 K CB -0.556 31.936 32.500 -0.012 0.000 0.754 298 K HN 0.934 nan 8.250 nan 0.000 0.466 299 E N -0.994 119.194 120.200 -0.020 0.000 2.413 299 E HA 0.387 4.737 4.350 0.000 0.000 0.277 299 E C -0.873 175.714 176.600 -0.021 0.000 0.958 299 E CA -0.568 55.822 56.400 -0.017 0.000 0.779 299 E CB 1.395 31.088 29.700 -0.011 0.000 1.278 299 E HN 0.075 nan 8.360 nan 0.000 0.456 300 S N 1.116 116.807 115.700 -0.015 0.000 2.533 300 S HA 0.127 4.598 4.470 0.000 0.000 0.282 300 S C -1.741 172.861 174.600 0.005 0.000 1.304 300 S CA -0.785 57.407 58.200 -0.013 0.000 1.063 300 S CB 0.594 63.798 63.200 0.005 0.000 0.881 300 S HN 0.462 nan 8.310 nan 0.000 0.493 301 P HA -0.017 nan 4.420 nan 0.000 0.216 301 P C 0.152 177.537 177.300 0.141 0.000 1.150 301 P CA 1.350 64.494 63.100 0.073 0.000 0.837 301 P CB 0.138 31.859 31.700 0.034 0.000 0.786 302 E N -1.856 118.419 120.200 0.124 0.000 2.336 302 E HA 0.301 4.651 4.350 0.000 0.000 0.267 302 E C 0.349 176.990 176.600 0.069 0.000 0.906 302 E CA -0.275 56.201 56.400 0.126 0.000 0.781 302 E CB 1.639 31.441 29.700 0.169 0.000 1.261 302 E HN -0.072 nan 8.360 nan 0.000 0.436 303 S N -0.063 115.667 115.700 0.050 0.000 2.512 303 S HA 0.224 4.694 4.470 0.000 0.000 0.216 303 S C 0.570 175.187 174.600 0.028 0.000 1.006 303 S CA -0.208 58.008 58.200 0.025 0.000 0.915 303 S CB 0.353 63.554 63.200 0.001 0.000 0.824 303 S HN 0.311 nan 8.310 nan 0.000 0.497 304 N N 0.567 119.293 118.700 0.043 0.000 2.697 304 N HA 0.415 5.155 4.740 0.000 0.000 0.272 304 N C -1.324 174.212 175.510 0.043 0.000 1.381 304 N CA -0.791 52.281 53.050 0.036 0.000 0.797 304 N CB 1.661 40.167 38.487 0.033 0.000 1.523 304 N HN 0.211 nan 8.380 nan 0.000 0.518 305 I N 1.108 121.694 120.570 0.027 0.000 2.775 305 I HA 0.192 4.362 4.170 0.000 0.000 0.290 305 I C -0.339 175.800 176.117 0.037 0.000 1.203 305 I CA 0.502 61.812 61.300 0.018 0.000 1.433 305 I CB 0.063 38.064 38.000 0.003 0.000 1.354 305 I HN 0.587 nan 8.210 nan 0.000 0.579 306 A N 4.672 127.515 122.820 0.039 0.000 2.566 306 A HA 0.457 4.777 4.320 0.000 0.000 0.297 306 A C -0.318 177.299 177.584 0.056 0.000 1.059 306 A CA -0.599 51.483 52.037 0.075 0.000 0.691 306 A CB 1.028 20.120 19.000 0.154 0.000 1.282 306 A HN 0.628 nan 8.150 nan 0.000 0.401 307 T N 2.342 116.929 114.554 0.055 0.000 2.792 307 T HA 0.214 4.565 4.350 0.000 0.000 0.286 307 T C 0.425 175.170 174.700 0.075 0.000 0.970 307 T CA 0.579 62.695 62.100 0.026 0.000 1.187 307 T CB -0.525 68.355 68.868 0.019 0.000 0.915 307 T HN 0.592 nan 8.240 nan 0.000 0.529 308 L N 5.585 126.771 121.223 -0.062 0.000 2.418 308 L HA 0.395 4.735 4.340 0.000 0.000 0.274 308 L C 0.521 177.365 176.870 -0.043 0.000 1.135 308 L CA 0.020 54.770 54.840 -0.150 0.000 0.870 308 L CB 0.321 42.066 42.059 -0.524 0.000 1.154 308 L HN 0.797 nan 8.230 nan 0.000 0.462 309 T N 0.331 114.977 114.554 0.153 0.000 2.912 309 T HA 0.573 4.924 4.350 0.000 0.000 0.299 309 T C -0.322 174.453 174.700 0.126 0.000 1.052 309 T CA -0.409 61.733 62.100 0.069 0.000 0.996 309 T CB 1.704 70.614 68.868 0.071 0.000 1.070 309 T HN 0.635 nan 8.240 nan 0.000 0.465 310 T N 0.000 114.527 114.554 -0.045 0.000 2.779 310 T HA 0.638 4.988 4.350 0.000 0.000 0.280 310 T C 0.440 175.158 174.700 0.030 0.000 0.987 310 T CA -0.576 61.508 62.100 -0.026 0.000 0.966 310 T CB 0.876 69.559 68.868 -0.308 0.000 0.933 310 T HN 1.097 nan 8.240 nan 0.000 0.442 311 S N 3.584 119.343 115.700 0.100 0.000 2.568 311 S HA 0.305 4.776 4.470 0.000 0.000 0.282 311 S C -2.541 172.067 174.600 0.013 0.000 1.338 311 S CA -0.981 57.268 58.200 0.081 0.000 1.045 311 S CB -0.559 62.732 63.200 0.151 0.000 0.873 311 S HN 0.613 nan 8.310 nan 0.000 0.516 312 P HA 0.194 nan 4.420 nan 0.000 0.264 312 P C -0.951 176.033 177.300 -0.526 0.000 1.193 312 P CA -0.013 62.843 63.100 -0.405 0.000 0.763 312 P CB 0.045 31.411 31.700 -0.557 0.000 0.810 313 F N 4.833 124.473 119.950 -0.517 0.000 2.436 313 F HA 0.543 5.070 4.527 0.000 0.000 0.340 313 F C -0.967 174.659 175.800 -0.289 0.000 1.113 313 F CA -1.157 56.581 58.000 -0.436 0.000 1.022 313 F CB 0.536 39.499 39.000 -0.062 0.000 1.128 313 F HN 0.150 nan 8.300 nan 0.000 0.466 314 F N 6.991 126.599 119.950 -0.571 0.000 2.422 314 F HA 0.638 5.165 4.527 0.000 0.000 0.333 314 F C -0.619 174.862 175.800 -0.533 0.000 1.095 314 F CA -0.962 56.788 58.000 -0.416 0.000 1.038 314 F CB 1.231 40.089 39.000 -0.238 0.000 1.156 314 F HN 0.413 nan 8.300 nan 0.000 0.483 315 F N -1.105 118.746 119.950 -0.164 0.000 2.686 315 F HA 0.828 5.355 4.527 0.000 0.000 0.311 315 F C -1.175 174.609 175.800 -0.028 0.000 1.128 315 F CA -1.176 56.752 58.000 -0.120 0.000 0.946 315 F CB 1.365 40.352 39.000 -0.021 0.000 1.336 315 F HN 0.274 nan 8.300 nan 0.000 0.457 316 S N 0.462 116.254 115.700 0.153 0.000 2.570 316 S HA 0.822 5.292 4.470 0.000 0.000 0.286 316 S C -1.832 172.887 174.600 0.198 0.000 1.099 316 S CA -0.735 57.473 58.200 0.014 0.000 0.913 316 S CB 2.028 65.218 63.200 -0.015 0.000 1.085 316 S HN 0.896 nan 8.310 nan 0.000 0.480 317 Y N -1.376 119.020 120.300 0.160 0.000 2.609 317 Y HA 0.697 5.247 4.550 0.000 0.000 0.336 317 Y C -1.254 174.770 175.900 0.206 0.000 1.129 317 Y CA -1.535 56.675 58.100 0.183 0.000 1.040 317 Y CB 0.086 38.568 38.460 0.037 0.000 1.310 317 Y HN 0.505 nan 8.280 nan 0.000 0.460 318 I N 4.501 125.432 120.570 0.601 0.000 2.517 318 I HA 0.236 4.406 4.170 0.000 0.000 0.285 318 I C 0.526 176.904 176.117 0.435 0.000 1.106 318 I CA -0.078 61.432 61.300 0.350 0.000 1.402 318 I CB 0.375 38.464 38.000 0.148 0.000 1.399 318 I HN 0.722 nan 8.210 nan 0.000 0.535 319 R N 4.359 125.001 120.500 0.236 0.000 2.596 319 R HA 0.527 4.867 4.340 0.000 0.000 0.267 319 R C -0.368 175.988 176.300 0.092 0.000 1.026 319 R CA -0.888 55.337 56.100 0.208 0.000 1.087 319 R CB 0.945 31.284 30.300 0.064 0.000 1.132 319 R HN 0.408 nan 8.270 nan 0.000 0.531 320 E N 1.445 121.672 120.200 0.045 0.000 2.390 320 E HA -0.014 4.336 4.350 0.000 0.000 0.261 320 E C -0.410 176.188 176.600 -0.004 0.000 1.076 320 E CA 0.338 56.754 56.400 0.026 0.000 0.905 320 E CB 0.476 30.163 29.700 -0.022 0.000 0.984 320 E HN 0.730 nan 8.360 nan 0.000 0.427 321 D N 0.000 120.412 120.400 0.020 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 54.002 54.000 0.003 0.000 0.868 321 D CB 0.000 40.806 40.800 0.009 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683