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 1h7z_1_C DATA FIRST_RESID 129 DATA SEQUENCE KNNTLWTGPK PEANCIIEYG KQNPDSKLTL ILVKNGGIVN GYVTLMGASD DATA SEQUENCE YVNTLFKNKN VSINVELYFD ATGHILPDSS SLKTDLELKY KQTADFSARG DATA SEQUENCE FMPSTTAYPF VLPNAGTHNE NYIFGQCYYK ASDGALFPLE VTVMLNKRLP DATA SEQUENCE DSRTSYVMTF LWSLNAGLAP ETTQATLITS PFTFSYIRED D 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.519 176.600 -0.134 0.000 0.988 129 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 129 K CB 0.000 32.317 32.500 -0.306 0.000 1.064 130 N N 1.473 120.171 118.700 -0.004 0.000 2.703 130 N HA 0.098 4.837 4.740 -0.001 0.000 0.283 130 N C -0.491 175.119 175.510 0.166 0.000 1.851 130 N CA -0.369 52.744 53.050 0.106 0.000 0.826 130 N CB 0.775 39.315 38.487 0.089 0.000 1.239 130 N HN 0.297 nan 8.380 nan 0.000 0.495 131 N N -1.319 117.463 118.700 0.136 0.000 2.230 131 N HA 0.084 4.824 4.740 -0.001 0.000 0.202 131 N C -0.708 174.949 175.510 0.244 0.000 1.119 131 N CA -0.032 53.102 53.050 0.140 0.000 0.851 131 N CB 0.445 38.933 38.487 0.003 0.000 0.990 131 N HN -0.098 nan 8.380 nan 0.000 0.497 132 T N 1.341 115.959 114.554 0.107 0.000 2.809 132 T HA 0.428 4.778 4.350 -0.001 0.000 0.284 132 T C -1.226 173.232 174.700 -0.405 0.000 0.992 132 T CA -0.576 61.428 62.100 -0.159 0.000 0.957 132 T CB 1.712 70.285 68.868 -0.492 0.000 0.942 132 T HN 0.110 nan 8.240 nan 0.000 0.439 133 L N 6.332 127.237 121.223 -0.530 0.000 2.319 133 L HA 0.868 5.207 4.340 -0.001 0.000 0.281 133 L C -1.416 175.420 176.870 -0.056 0.000 1.005 133 L CA -0.174 54.309 54.840 -0.596 0.000 0.828 133 L CB 0.545 41.856 42.059 -1.247 0.000 1.227 133 L HN 0.789 nan 8.230 nan 0.000 0.415 134 W N 2.559 123.756 121.300 -0.173 0.000 2.874 134 W HA 0.487 5.147 4.660 -0.001 0.000 0.403 134 W C 0.035 176.545 176.519 -0.016 0.000 1.144 134 W CA -0.318 56.991 57.345 -0.059 0.000 1.175 134 W CB 0.128 29.543 29.460 -0.077 0.000 1.483 134 W HN 0.446 nan 8.180 nan 0.000 0.591 135 T N -0.652 113.888 114.554 -0.024 0.000 3.081 135 T HA 0.461 4.811 4.350 -0.001 0.000 0.255 135 T C 0.952 175.313 174.700 -0.565 0.000 1.113 135 T CA 0.926 62.911 62.100 -0.190 0.000 1.082 135 T CB -0.543 68.271 68.868 -0.090 0.000 0.939 135 T HN 1.975 nan 8.240 nan 0.000 0.506 136 G N 2.367 110.329 108.800 -1.396 0.000 2.707 136 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.686 136 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.686 136 G C -2.329 171.899 174.900 -1.120 0.000 1.315 136 G CA -0.381 43.723 45.100 -1.659 0.000 0.832 136 G HN 0.123 nan 8.290 nan 0.000 0.573 137 P HA 0.172 nan 4.420 nan 0.000 0.240 137 P C 0.488 177.660 177.300 -0.215 0.000 1.190 137 P CA 1.027 63.881 63.100 -0.411 0.000 0.781 137 P CB 0.362 31.916 31.700 -0.243 0.000 0.931 138 K N 0.839 121.108 120.400 -0.217 0.000 3.218 138 K HA 0.280 4.600 4.320 -0.001 0.000 0.187 138 K C -2.735 173.792 176.600 -0.121 0.000 1.186 138 K CA -1.491 54.723 56.287 -0.121 0.000 0.827 138 K CB 0.109 32.557 32.500 -0.086 0.000 1.083 138 K HN -0.083 nan 8.250 nan 0.000 0.583 139 P HA 0.136 nan 4.420 nan 0.000 0.272 139 P C -0.408 176.849 177.300 -0.072 0.000 1.223 139 P CA -0.213 62.819 63.100 -0.113 0.000 0.784 139 P CB 0.951 32.588 31.700 -0.106 0.000 0.923 140 E N 0.200 120.363 120.200 -0.062 0.000 2.391 140 E HA 0.312 4.662 4.350 -0.001 0.000 0.255 140 E C 0.202 176.779 176.600 -0.038 0.000 1.187 140 E CA -0.608 55.766 56.400 -0.044 0.000 0.941 140 E CB 0.396 30.074 29.700 -0.037 0.000 1.010 140 E HN 0.539 nan 8.360 nan 0.000 0.458 141 A N 2.466 125.267 122.820 -0.031 0.000 2.545 141 A HA -0.044 4.275 4.320 -0.001 0.000 0.253 141 A C 0.335 177.905 177.584 -0.023 0.000 1.074 141 A CA 0.126 52.146 52.037 -0.028 0.000 0.760 141 A CB -0.319 18.666 19.000 -0.025 0.000 1.005 141 A HN 0.666 nan 8.150 nan 0.000 0.506 142 N N 0.525 119.213 118.700 -0.021 0.000 2.081 142 N HA 0.139 4.879 4.740 -0.001 0.000 0.230 142 N C -0.533 174.974 175.510 -0.006 0.000 1.351 142 N CA 0.233 53.276 53.050 -0.013 0.000 0.840 142 N CB -0.172 38.308 38.487 -0.012 0.000 1.189 142 N HN 0.544 nan 8.380 nan 0.000 0.503 143 C N 0.666 119.961 119.300 -0.009 0.000 2.898 143 C HA 0.728 5.187 4.460 -0.001 0.000 0.304 143 C C -1.342 173.644 174.990 -0.005 0.000 1.237 143 C CA -0.867 58.151 59.018 -0.001 0.000 1.529 143 C CB 0.597 28.339 27.740 0.003 0.000 2.021 143 C HN 0.317 nan 8.230 nan 0.000 0.474 144 I N 6.468 127.039 120.570 0.001 0.000 2.410 144 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 144 I C 0.302 176.430 176.117 0.018 0.000 1.009 144 I CA -0.404 60.894 61.300 -0.004 0.000 1.111 144 I CB 1.562 39.551 38.000 -0.019 0.000 1.262 144 I HN 0.575 nan 8.210 nan 0.000 0.443 145 I N 3.374 123.958 120.570 0.025 0.000 2.556 145 I HA 0.069 4.239 4.170 -0.001 0.000 0.251 145 I C 1.260 177.423 176.117 0.076 0.000 1.105 145 I CA 0.821 62.158 61.300 0.061 0.000 1.436 145 I CB -0.324 37.712 38.000 0.059 0.000 1.139 145 I HN 0.605 nan 8.210 nan 0.000 0.438 146 E N 1.477 121.684 120.200 0.011 0.000 2.324 146 E HA -0.098 4.251 4.350 -0.001 0.000 0.271 146 E C -0.749 175.814 176.600 -0.061 0.000 1.028 146 E CA -0.317 56.006 56.400 -0.129 0.000 0.890 146 E CB 0.400 29.791 29.700 -0.515 0.000 1.004 146 E HN 0.089 nan 8.360 nan 0.000 0.431 147 Y N 3.976 124.204 120.300 -0.120 0.000 2.805 147 Y HA 0.031 4.581 4.550 0.000 0.000 0.331 147 Y C 1.358 177.199 175.900 -0.098 0.000 1.241 147 Y CA 1.982 60.037 58.100 -0.075 0.000 1.546 147 Y CB 0.419 38.852 38.460 -0.046 0.000 1.248 147 Y HN 0.829 nan 8.280 nan 0.000 0.559 148 G N 3.946 112.435 108.800 -0.518 0.000 2.184 148 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 148 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 148 G C 0.440 175.212 174.900 -0.212 0.000 0.975 148 G CA 0.375 45.243 45.100 -0.387 0.000 0.642 148 G HN 0.770 nan 8.290 nan 0.000 0.536 149 K N 0.307 120.602 120.400 -0.174 0.000 2.295 149 K HA 0.378 4.698 4.320 -0.001 0.000 0.270 149 K C 1.381 177.918 176.600 -0.105 0.000 1.011 149 K CA -0.116 56.093 56.287 -0.130 0.000 0.953 149 K CB 0.361 32.785 32.500 -0.126 0.000 0.956 149 K HN 0.092 nan 8.250 nan 0.000 0.477 150 Q N 1.443 121.194 119.800 -0.082 0.000 2.396 150 Q HA 0.120 4.459 4.340 -0.001 0.000 0.209 150 Q C -0.271 175.699 176.000 -0.049 0.000 0.906 150 Q CA 0.586 56.350 55.803 -0.065 0.000 0.927 150 Q CB 0.402 29.107 28.738 -0.056 0.000 1.069 150 Q HN 0.538 nan 8.270 nan 0.000 0.523 151 N N 0.846 119.519 118.700 -0.046 0.000 2.312 151 N HA 0.387 5.127 4.740 -0.001 0.000 0.296 151 N C -2.769 172.721 175.510 -0.032 0.000 1.193 151 N CA -1.682 51.348 53.050 -0.034 0.000 0.773 151 N CB 1.858 40.327 38.487 -0.030 0.000 1.435 151 N HN -0.226 nan 8.380 nan 0.000 0.484 152 P HA 0.002 nan 4.420 nan 0.000 0.265 152 P C -0.112 177.175 177.300 -0.022 0.000 1.187 152 P CA 0.467 63.554 63.100 -0.022 0.000 0.766 152 P CB 0.409 32.098 31.700 -0.019 0.000 0.820 153 D N -0.550 119.839 120.400 -0.019 0.000 2.556 153 D HA 0.117 4.756 4.640 -0.001 0.000 0.237 153 D C -0.450 175.838 176.300 -0.020 0.000 1.296 153 D CA -0.230 53.763 54.000 -0.013 0.000 0.807 153 D CB -0.149 40.651 40.800 0.000 0.000 1.084 153 D HN 0.255 nan 8.370 nan 0.000 0.510 154 S N -1.190 114.492 115.700 -0.029 0.000 2.567 154 S HA 0.571 5.041 4.470 -0.001 0.000 0.270 154 S C -1.307 173.266 174.600 -0.044 0.000 1.152 154 S CA -1.124 57.046 58.200 -0.049 0.000 0.835 154 S CB 1.846 65.006 63.200 -0.068 0.000 1.115 154 S HN -0.013 nan 8.310 nan 0.000 0.459 155 K N 1.181 121.548 120.400 -0.055 0.000 2.389 155 K HA 0.500 4.820 4.320 -0.001 0.000 0.261 155 K C -1.366 175.205 176.600 -0.048 0.000 1.014 155 K CA -0.545 55.714 56.287 -0.046 0.000 0.920 155 K CB 1.395 33.868 32.500 -0.044 0.000 1.149 155 K HN 0.525 nan 8.250 nan 0.000 0.444 156 L N 2.670 123.876 121.223 -0.029 0.000 2.265 156 L HA 0.271 4.611 4.340 -0.001 0.000 0.288 156 L C -0.623 176.253 176.870 0.011 0.000 1.058 156 L CA 0.402 55.236 54.840 -0.010 0.000 0.809 156 L CB 1.319 43.391 42.059 0.021 0.000 1.179 156 L HN 0.455 nan 8.230 nan 0.000 0.429 157 T N 6.729 121.305 114.554 0.038 0.000 2.743 157 T HA 0.564 4.914 4.350 -0.001 0.000 0.292 157 T C -0.884 173.918 174.700 0.171 0.000 0.972 157 T CA -0.130 62.021 62.100 0.085 0.000 0.967 157 T CB 0.657 69.608 68.868 0.138 0.000 0.926 157 T HN 0.465 nan 8.240 nan 0.000 0.459 158 L N 5.519 126.854 121.223 0.186 0.000 2.438 158 L HA 0.708 5.048 4.340 -0.001 0.000 0.270 158 L C -1.624 175.434 176.870 0.313 0.000 0.972 158 L CA -0.570 54.433 54.840 0.272 0.000 0.831 158 L CB 1.312 43.529 42.059 0.263 0.000 1.273 158 L HN 0.623 nan 8.230 nan 0.000 0.405 159 I N 6.120 126.902 120.570 0.353 0.000 2.499 159 I HA 0.437 4.607 4.170 -0.001 0.000 0.288 159 I C -1.146 175.089 176.117 0.197 0.000 1.048 159 I CA -0.562 60.918 61.300 0.300 0.000 1.062 159 I CB 1.942 40.098 38.000 0.261 0.000 1.238 159 I HN 0.436 nan 8.210 nan 0.000 0.426 160 L N 6.938 128.240 121.223 0.132 0.000 2.343 160 L HA 0.626 4.966 4.340 -0.001 0.000 0.278 160 L C -0.860 176.088 176.870 0.130 0.000 0.996 160 L CA -0.833 54.076 54.840 0.114 0.000 0.831 160 L CB 1.996 44.171 42.059 0.194 0.000 1.232 160 L HN 0.261 nan 8.230 nan 0.000 0.413 161 V N 3.091 123.040 119.914 0.058 0.000 2.487 161 V HA 0.346 4.466 4.120 -0.001 0.000 0.298 161 V C 0.102 176.188 176.094 -0.013 0.000 1.028 161 V CA -0.976 61.359 62.300 0.058 0.000 0.860 161 V CB 2.023 33.821 31.823 -0.041 0.000 0.991 161 V HN 0.639 nan 8.190 nan 0.000 0.427 162 K N 3.129 123.508 120.400 -0.034 0.000 2.295 162 K HA 0.319 4.638 4.320 -0.001 0.000 0.270 162 K C -0.164 176.354 176.600 -0.136 0.000 1.011 162 K CA -0.154 56.024 56.287 -0.181 0.000 0.953 162 K CB 0.359 32.680 32.500 -0.298 0.000 0.956 162 K HN 0.610 nan 8.250 nan 0.000 0.477 163 N N 1.153 119.765 118.700 -0.147 0.000 2.664 163 N HA 0.198 4.938 4.740 -0.001 0.000 0.268 163 N C -0.141 175.305 175.510 -0.107 0.000 1.222 163 N CA 0.736 53.718 53.050 -0.112 0.000 0.805 163 N CB 0.897 39.321 38.487 -0.105 0.000 1.399 163 N HN 0.762 nan 8.380 nan 0.000 0.547 164 G N 2.636 111.378 108.800 -0.097 0.000 2.634 164 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.309 164 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.309 164 G C 0.977 175.819 174.900 -0.097 0.000 1.265 164 G CA 0.391 45.440 45.100 -0.085 0.000 0.998 164 G HN 0.930 nan 8.290 nan 0.000 0.551 165 G N 0.462 109.215 108.800 -0.078 0.000 2.848 165 G HA2 0.431 4.390 3.960 -0.001 0.000 0.208 165 G HA3 0.431 4.390 3.960 -0.001 0.000 0.208 165 G C 0.924 175.778 174.900 -0.077 0.000 1.152 165 G CA 1.333 46.392 45.100 -0.070 0.000 0.789 165 G HN 1.465 nan 8.290 nan 0.000 0.531 166 I N -3.349 117.155 120.570 -0.110 0.000 3.023 166 I HA 0.766 4.936 4.170 -0.001 0.000 0.312 166 I C -1.016 174.943 176.117 -0.263 0.000 1.056 166 I CA -1.378 59.828 61.300 -0.157 0.000 1.033 166 I CB 2.335 40.260 38.000 -0.126 0.000 1.233 166 I HN -0.294 nan 8.210 nan 0.000 0.462 167 V N 2.651 122.280 119.914 -0.475 0.000 2.513 167 V HA 0.401 4.521 4.120 -0.001 0.000 0.299 167 V C -0.451 175.322 176.094 -0.535 0.000 1.035 167 V CA -0.577 61.395 62.300 -0.547 0.000 0.889 167 V CB 1.571 32.878 31.823 -0.860 0.000 0.988 167 V HN 0.689 nan 8.190 nan 0.000 0.440 168 N N 3.246 121.743 118.700 -0.340 0.000 2.425 168 N HA 0.563 5.303 4.740 -0.001 0.000 0.268 168 N C 0.045 175.350 175.510 -0.342 0.000 0.991 168 N CA -0.037 52.826 53.050 -0.312 0.000 0.931 168 N CB 2.131 40.511 38.487 -0.178 0.000 1.130 168 N HN 0.857 nan 8.380 nan 0.000 0.493 169 G N 0.611 109.041 108.800 -0.616 0.000 2.454 169 G HA2 0.522 4.482 3.960 -0.001 0.000 0.329 169 G HA3 0.522 4.482 3.960 -0.001 0.000 0.329 169 G C -1.777 172.964 174.900 -0.265 0.000 1.177 169 G CA -0.268 44.436 45.100 -0.660 0.000 0.951 169 G HN 0.437 nan 8.290 nan 0.000 0.485 170 Y N 0.809 121.088 120.300 -0.035 0.000 2.396 170 Y HA 0.611 5.161 4.550 -0.000 0.000 0.332 170 Y C -1.457 174.604 175.900 0.268 0.000 1.034 170 Y CA -1.099 57.082 58.100 0.136 0.000 1.057 170 Y CB 2.107 40.622 38.460 0.092 0.000 1.220 170 Y HN 0.638 nan 8.280 nan 0.000 0.440 171 V N 5.836 125.854 119.914 0.173 0.000 2.808 171 V HA 0.828 4.948 4.120 -0.001 0.000 0.308 171 V C -1.531 174.609 176.094 0.076 0.000 1.099 171 V CA 0.077 62.482 62.300 0.175 0.000 0.920 171 V CB 2.224 34.096 31.823 0.081 0.000 1.014 171 V HN 0.954 nan 8.190 nan 0.000 0.425 172 T N 6.012 120.613 114.554 0.078 0.000 2.956 172 T HA 0.631 4.980 4.350 -0.001 0.000 0.312 172 T C -2.022 172.646 174.700 -0.053 0.000 1.151 172 T CA -0.369 61.746 62.100 0.026 0.000 1.024 172 T CB 1.410 70.280 68.868 0.003 0.000 1.140 172 T HN 0.842 nan 8.240 nan 0.000 0.473 173 L N 4.960 126.045 121.223 -0.229 0.000 2.346 173 L HA 0.830 5.169 4.340 -0.001 0.000 0.276 173 L C -0.742 175.997 176.870 -0.218 0.000 1.006 173 L CA -0.616 54.046 54.840 -0.297 0.000 0.817 173 L CB 1.628 43.290 42.059 -0.661 0.000 1.272 173 L HN 0.859 nan 8.230 nan 0.000 0.421 174 M N 3.773 123.289 119.600 -0.141 0.000 2.321 174 M HA 0.654 5.134 4.480 -0.001 0.000 0.315 174 M C 0.009 176.246 176.300 -0.104 0.000 1.052 174 M CA -0.531 54.712 55.300 -0.094 0.000 0.936 174 M CB 1.527 34.099 32.600 -0.048 0.000 1.639 174 M HN 0.762 nan 8.290 nan 0.000 0.433 175 G N 2.370 111.105 108.800 -0.108 0.000 2.527 175 G HA2 0.551 4.511 3.960 -0.001 0.000 0.248 175 G HA3 0.551 4.511 3.960 -0.001 0.000 0.248 175 G C -0.142 174.721 174.900 -0.062 0.000 1.231 175 G CA -0.043 44.993 45.100 -0.106 0.000 0.838 175 G HN 0.938 nan 8.290 nan 0.000 0.570 176 A N 0.444 123.235 122.820 -0.049 0.000 2.543 176 A HA 0.637 4.957 4.320 -0.001 0.000 0.279 176 A C 0.405 177.979 177.584 -0.017 0.000 0.917 176 A CA 0.525 52.543 52.037 -0.031 0.000 1.036 176 A CB -0.086 18.896 19.000 -0.030 0.000 1.227 176 A HN 1.743 nan 8.150 nan 0.000 0.503 177 S N -1.713 113.979 115.700 -0.013 0.000 2.588 177 S HA 0.470 4.940 4.470 -0.001 0.000 0.269 177 S C -0.470 174.135 174.600 0.009 0.000 1.157 177 S CA -0.340 57.866 58.200 0.010 0.000 0.824 177 S CB 0.998 64.221 63.200 0.037 0.000 1.126 177 S HN -0.080 nan 8.310 nan 0.000 0.464 178 D N 0.439 120.853 120.400 0.023 0.000 2.144 178 D HA -0.045 4.595 4.640 -0.001 0.000 0.199 178 D C 1.399 177.704 176.300 0.009 0.000 0.984 178 D CA 1.615 55.620 54.000 0.009 0.000 0.834 178 D CB -0.462 40.349 40.800 0.018 0.000 0.955 178 D HN 0.633 nan 8.370 nan 0.000 0.465 179 Y N 1.693 121.956 120.300 -0.061 0.000 2.097 179 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 179 Y C 2.231 178.064 175.900 -0.113 0.000 1.152 179 Y CA 1.374 59.431 58.100 -0.072 0.000 1.136 179 Y CB -0.385 38.041 38.460 -0.057 0.000 0.975 179 Y HN -0.189 nan 8.280 nan 0.000 0.498 180 V N 0.932 120.818 119.914 -0.045 0.000 2.407 180 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 180 V C 1.512 177.418 176.094 -0.313 0.000 1.055 180 V CA 2.079 64.257 62.300 -0.204 0.000 1.049 180 V CB -0.677 31.091 31.823 -0.091 0.000 0.662 180 V HN 0.458 nan 8.190 nan 0.000 0.455 181 N N 0.388 118.969 118.700 -0.197 0.000 2.449 181 N HA -0.034 4.706 4.740 -0.001 0.000 0.191 181 N C 1.357 176.762 175.510 -0.175 0.000 1.161 181 N CA 1.182 54.130 53.050 -0.169 0.000 0.863 181 N CB 0.152 38.590 38.487 -0.081 0.000 0.980 181 N HN 0.747 nan 8.380 nan 0.000 0.458 182 T N -3.811 110.594 114.554 -0.247 0.000 3.111 182 T HA 0.283 4.633 4.350 -0.001 0.000 0.284 182 T C 1.594 176.113 174.700 -0.303 0.000 0.983 182 T CA -0.259 61.712 62.100 -0.216 0.000 0.900 182 T CB -0.158 68.615 68.868 -0.159 0.000 1.132 182 T HN -0.039 nan 8.240 nan 0.000 0.531 183 L N -0.170 120.769 121.223 -0.473 0.000 2.191 183 L HA 0.137 4.476 4.340 -0.001 0.000 0.212 183 L C 1.336 178.024 176.870 -0.303 0.000 1.103 183 L CA 1.088 55.633 54.840 -0.493 0.000 0.769 183 L CB -0.470 41.176 42.059 -0.688 0.000 0.908 183 L HN 0.249 nan 8.230 nan 0.000 0.438 184 F N -0.027 119.732 119.950 -0.318 0.000 2.693 184 F HA 0.056 4.583 4.527 -0.001 0.000 0.303 184 F C 1.783 177.438 175.800 -0.241 0.000 1.143 184 F CA 0.005 57.794 58.000 -0.353 0.000 1.389 184 F CB -0.673 37.983 39.000 -0.573 0.000 1.060 184 F HN -0.044 nan 8.300 nan 0.000 0.535 185 K N -0.393 119.991 120.400 -0.026 0.000 2.459 185 K HA 0.029 4.349 4.320 -0.001 0.000 0.193 185 K C 0.416 176.992 176.600 -0.041 0.000 1.030 185 K CA 0.228 56.493 56.287 -0.036 0.000 1.026 185 K CB 0.150 32.622 32.500 -0.048 0.000 0.809 185 K HN 0.069 nan 8.250 nan 0.000 0.504 186 N N 0.840 119.516 118.700 -0.040 0.000 2.384 186 N HA 0.064 4.804 4.740 -0.001 0.000 0.301 186 N C 0.413 175.899 175.510 -0.040 0.000 1.133 186 N CA -0.149 52.880 53.050 -0.036 0.000 0.853 186 N CB 1.720 40.184 38.487 -0.038 0.000 1.241 186 N HN 0.028 nan 8.380 nan 0.000 0.502 187 K N -0.152 120.224 120.400 -0.040 0.000 2.365 187 K HA 0.141 4.460 4.320 -0.001 0.000 0.197 187 K C -0.297 176.283 176.600 -0.033 0.000 1.042 187 K CA 0.667 56.922 56.287 -0.053 0.000 0.987 187 K CB 0.298 32.785 32.500 -0.022 0.000 0.779 187 K HN 0.253 nan 8.250 nan 0.000 0.484 188 N N 1.439 120.132 118.700 -0.011 0.000 2.443 188 N HA 0.270 5.010 4.740 -0.001 0.000 0.269 188 N C -1.616 173.905 175.510 0.019 0.000 0.985 188 N CA -0.408 52.644 53.050 0.004 0.000 0.921 188 N CB 2.284 40.772 38.487 0.003 0.000 1.195 188 N HN -0.117 nan 8.380 nan 0.000 0.492 189 V N 0.857 120.800 119.914 0.048 0.000 2.888 189 V HA 0.476 4.596 4.120 -0.001 0.000 0.309 189 V C -0.471 175.671 176.094 0.080 0.000 1.114 189 V CA -0.622 61.717 62.300 0.064 0.000 0.940 189 V CB 2.334 34.248 31.823 0.152 0.000 1.021 189 V HN 0.543 nan 8.190 nan 0.000 0.426 190 S N 4.592 120.327 115.700 0.058 0.000 2.605 190 S HA 0.706 5.176 4.470 -0.001 0.000 0.308 190 S C -0.729 173.925 174.600 0.089 0.000 1.113 190 S CA -0.350 57.900 58.200 0.083 0.000 1.049 190 S CB 1.101 64.338 63.200 0.061 0.000 1.001 190 S HN 0.529 nan 8.310 nan 0.000 0.480 191 I N 3.486 124.149 120.570 0.154 0.000 2.406 191 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 191 I C -0.553 175.742 176.117 0.297 0.000 0.999 191 I CA -0.613 60.788 61.300 0.167 0.000 1.124 191 I CB 1.755 39.809 38.000 0.089 0.000 1.289 191 I HN 0.494 nan 8.210 nan 0.000 0.441 192 N N 4.634 123.467 118.700 0.221 0.000 2.321 192 N HA 0.641 5.380 4.740 -0.001 0.000 0.299 192 N C -1.388 174.261 175.510 0.231 0.000 1.048 192 N CA -0.518 52.660 53.050 0.213 0.000 0.836 192 N CB 2.768 41.335 38.487 0.134 0.000 1.269 192 N HN 0.158 nan 8.380 nan 0.000 0.486 193 V N 1.861 121.934 119.914 0.265 0.000 2.482 193 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 193 V C -0.937 175.232 176.094 0.126 0.000 1.026 193 V CA -0.603 61.843 62.300 0.243 0.000 0.856 193 V CB 1.554 33.623 31.823 0.410 0.000 1.001 193 V HN 0.651 nan 8.190 nan 0.000 0.424 194 E N 4.958 125.140 120.200 -0.029 0.000 2.158 194 E HA 0.687 5.037 4.350 -0.001 0.000 0.271 194 E C -1.165 175.135 176.600 -0.501 0.000 0.911 194 E CA -0.310 55.918 56.400 -0.287 0.000 0.767 194 E CB 2.083 31.587 29.700 -0.326 0.000 1.120 194 E HN 0.531 nan 8.360 nan 0.000 0.405 195 L N 3.717 124.612 121.223 -0.546 0.000 2.333 195 L HA 0.520 4.859 4.340 -0.001 0.000 0.280 195 L C -1.149 175.305 176.870 -0.694 0.000 1.004 195 L CA -1.029 53.472 54.840 -0.565 0.000 0.820 195 L CB 0.575 42.468 42.059 -0.277 0.000 1.247 195 L HN 0.498 nan 8.230 nan 0.000 0.416 196 Y N 2.585 122.687 120.300 -0.330 0.000 2.376 196 Y HA 0.595 5.145 4.550 -0.001 0.000 0.340 196 Y C -0.437 175.314 175.900 -0.249 0.000 0.965 196 Y CA -1.029 56.988 58.100 -0.139 0.000 1.078 196 Y CB 1.661 40.093 38.460 -0.047 0.000 1.193 196 Y HN 0.268 nan 8.280 nan 0.000 0.452 197 F N 1.783 121.920 119.950 0.311 0.000 2.522 197 F HA 0.396 4.923 4.527 -0.001 0.000 0.324 197 F C 0.241 176.195 175.800 0.257 0.000 1.077 197 F CA -1.186 56.976 58.000 0.270 0.000 0.944 197 F CB 1.307 40.480 39.000 0.288 0.000 1.175 197 F HN 0.497 nan 8.300 nan 0.000 0.468 198 D N 0.927 121.568 120.400 0.402 0.000 2.440 198 D HA 0.332 4.972 4.640 -0.001 0.000 0.269 198 D C 1.027 177.518 176.300 0.320 0.000 1.249 198 D CA -0.310 53.853 54.000 0.271 0.000 1.055 198 D CB 0.215 41.138 40.800 0.205 0.000 1.104 198 D HN 0.530 nan 8.370 nan 0.000 0.561 199 A N -1.065 121.881 122.820 0.209 0.000 2.067 199 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 199 A C 1.700 179.444 177.584 0.266 0.000 1.158 199 A CA 1.744 53.920 52.037 0.231 0.000 0.661 199 A CB -1.089 17.980 19.000 0.114 0.000 0.801 199 A HN 0.691 nan 8.150 nan 0.000 0.452 200 T N -4.480 110.197 114.554 0.205 0.000 3.186 200 T HA 0.442 4.791 4.350 -0.001 0.000 0.257 200 T C 1.130 175.779 174.700 -0.085 0.000 1.029 200 T CA 0.774 62.941 62.100 0.112 0.000 0.916 200 T CB -0.034 68.933 68.868 0.164 0.000 1.041 200 T HN 1.563 nan 8.240 nan 0.000 0.562 201 G N 1.230 110.055 108.800 0.043 0.000 2.143 201 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 201 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 201 G C -0.249 174.605 174.900 -0.076 0.000 0.991 201 G CA -0.027 45.018 45.100 -0.092 0.000 0.689 201 G HN 0.763 nan 8.290 nan 0.000 0.522 202 H N -0.563 118.661 119.070 0.257 0.000 2.463 202 H HA 0.546 5.102 4.556 -0.001 0.000 0.332 202 H C 1.010 176.529 175.328 0.318 0.000 1.127 202 H CA -1.116 55.073 56.048 0.235 0.000 1.238 202 H CB 1.056 30.843 29.762 0.042 0.000 1.478 202 H HN 0.096 nan 8.280 nan 0.000 0.499 203 I N 3.262 124.032 120.570 0.334 0.000 2.775 203 I HA -0.135 4.034 4.170 -0.001 0.000 0.290 203 I C 0.202 176.361 176.117 0.070 0.000 1.203 203 I CA 0.476 61.792 61.300 0.027 0.000 1.433 203 I CB 0.057 38.046 38.000 -0.018 0.000 1.354 203 I HN 0.472 nan 8.210 nan 0.000 0.579 204 L N 9.194 130.433 121.223 0.027 0.000 2.270 204 L HA 0.210 4.550 4.340 -0.001 0.000 0.286 204 L C -1.165 175.730 176.870 0.042 0.000 1.059 204 L CA -1.223 53.653 54.840 0.061 0.000 0.839 204 L CB 0.864 42.976 42.059 0.088 0.000 1.221 204 L HN 0.425 nan 8.230 nan 0.000 0.431 205 P HA -0.120 nan 4.420 nan 0.000 0.223 205 P C 0.389 177.704 177.300 0.026 0.000 1.151 205 P CA 0.855 63.968 63.100 0.022 0.000 0.787 205 P CB 0.500 32.212 31.700 0.021 0.000 0.788 206 D N 0.681 121.098 120.400 0.029 0.000 2.097 206 D HA -0.114 4.525 4.640 -0.001 0.000 0.195 206 D C 2.207 178.532 176.300 0.042 0.000 0.989 206 D CA 1.994 56.007 54.000 0.022 0.000 0.827 206 D CB -0.587 40.219 40.800 0.010 0.000 0.966 206 D HN 0.308 nan 8.370 nan 0.000 0.456 207 S N -0.606 115.146 115.700 0.088 0.000 2.458 207 S HA 0.087 4.557 4.470 -0.001 0.000 0.223 207 S C 1.230 176.000 174.600 0.283 0.000 1.019 207 S CA -0.228 58.073 58.200 0.168 0.000 0.937 207 S CB 0.180 63.460 63.200 0.134 0.000 0.788 207 S HN -0.084 nan 8.310 nan 0.000 0.511 208 S N 1.857 117.663 115.700 0.176 0.000 2.617 208 S HA 0.388 4.857 4.470 -0.001 0.000 0.269 208 S C 1.016 175.613 174.600 -0.005 0.000 1.292 208 S CA -0.591 57.614 58.200 0.007 0.000 1.010 208 S CB 1.395 64.538 63.200 -0.094 0.000 0.944 208 S HN 0.378 nan 8.310 nan 0.000 0.536 209 S N 0.573 116.249 115.700 -0.040 0.000 2.406 209 S HA -0.003 4.466 4.470 -0.001 0.000 0.228 209 S C 0.566 175.168 174.600 0.003 0.000 1.020 209 S CA 0.295 58.497 58.200 0.004 0.000 0.965 209 S CB -0.220 62.999 63.200 0.031 0.000 0.798 209 S HN 0.505 nan 8.310 nan 0.000 0.488 210 L N 2.566 123.784 121.223 -0.009 0.000 2.319 210 L HA 0.267 4.607 4.340 -0.001 0.000 0.280 210 L C 0.579 177.448 176.870 -0.003 0.000 1.099 210 L CA 0.267 55.108 54.840 0.002 0.000 0.828 210 L CB 0.512 42.576 42.059 0.008 0.000 1.150 210 L HN -0.234 nan 8.230 nan 0.000 0.442 211 K N 2.768 123.172 120.400 0.006 0.000 2.358 211 K HA 0.281 4.600 4.320 -0.001 0.000 0.197 211 K C -0.164 176.446 176.600 0.018 0.000 1.025 211 K CA 0.135 56.426 56.287 0.007 0.000 1.104 211 K CB 0.290 32.791 32.500 0.001 0.000 0.855 211 K HN 0.602 nan 8.250 nan 0.000 0.531 212 T N 1.184 115.754 114.554 0.028 0.000 2.861 212 T HA 0.156 4.506 4.350 -0.001 0.000 0.287 212 T C -0.803 173.944 174.700 0.078 0.000 1.003 212 T CA -0.727 61.400 62.100 0.044 0.000 0.977 212 T CB 2.473 71.360 68.868 0.032 0.000 0.996 212 T HN -0.035 nan 8.240 nan 0.000 0.448 213 D N 1.634 122.101 120.400 0.112 0.000 2.368 213 D HA 0.210 4.849 4.640 -0.001 0.000 0.240 213 D C 0.253 176.682 176.300 0.216 0.000 1.169 213 D CA -0.236 53.876 54.000 0.186 0.000 0.906 213 D CB 0.581 41.525 40.800 0.240 0.000 1.187 213 D HN 0.332 nan 8.370 nan 0.000 0.435 214 L N 1.452 122.845 121.223 0.284 0.000 2.476 214 L HA 0.198 4.538 4.340 -0.001 0.000 0.264 214 L C 0.932 177.991 176.870 0.316 0.000 1.224 214 L CA 0.052 55.054 54.840 0.270 0.000 0.821 214 L CB 0.204 42.433 42.059 0.283 0.000 1.101 214 L HN 0.503 nan 8.230 nan 0.000 0.488 215 E N 1.205 121.522 120.200 0.195 0.000 2.343 215 E HA 0.520 4.870 4.350 -0.001 0.000 0.270 215 E C -1.318 175.183 176.600 -0.165 0.000 0.895 215 E CA -0.974 55.454 56.400 0.048 0.000 0.767 215 E CB 1.881 31.643 29.700 0.105 0.000 1.248 215 E HN 0.354 nan 8.360 nan 0.000 0.440 216 L N 2.340 123.232 121.223 -0.552 0.000 2.426 216 L HA 0.159 4.498 4.340 -0.001 0.000 0.271 216 L C 1.672 178.383 176.870 -0.265 0.000 1.169 216 L CA -0.179 54.369 54.840 -0.487 0.000 0.836 216 L CB 0.545 42.283 42.059 -0.535 0.000 1.112 216 L HN 0.775 nan 8.230 nan 0.000 0.465 217 K N 1.998 122.124 120.400 -0.456 0.000 2.211 217 K HA -0.143 4.177 4.320 -0.001 0.000 0.203 217 K C 0.609 176.881 176.600 -0.547 0.000 1.050 217 K CA 1.495 57.425 56.287 -0.596 0.000 0.945 217 K CB 0.103 31.922 32.500 -1.134 0.000 0.732 217 K HN 0.522 nan 8.250 nan 0.000 0.451 218 Y N 0.344 120.554 120.300 -0.150 0.000 2.708 218 Y HA 0.235 4.785 4.550 -0.001 0.000 0.287 218 Y C 0.857 176.725 175.900 -0.054 0.000 1.145 218 Y CA -0.567 57.484 58.100 -0.081 0.000 1.249 218 Y CB 0.590 39.005 38.460 -0.076 0.000 1.152 218 Y HN -0.098 nan 8.280 nan 0.000 0.532 219 K N -0.318 120.101 120.400 0.032 0.000 4.267 219 K HA 0.383 4.703 4.320 -0.001 0.000 0.252 219 K C 0.128 176.764 176.600 0.060 0.000 1.021 219 K CA -0.173 56.142 56.287 0.048 0.000 1.869 219 K CB 0.613 33.112 32.500 -0.002 0.000 3.055 219 K HN 0.020 nan 8.250 nan 0.000 0.788 220 Q N -1.004 118.838 119.800 0.071 0.000 1.361 220 Q HA -0.052 4.288 4.340 -0.001 0.000 0.123 220 Q C -0.248 175.818 176.000 0.111 0.000 0.732 220 Q CA 0.367 56.219 55.803 0.081 0.000 0.603 220 Q CB -0.028 28.750 28.738 0.067 0.000 1.061 220 Q HN 0.689 nan 8.270 nan 0.000 0.347 221 T N -4.313 110.343 114.554 0.170 0.000 3.254 221 T HA 0.552 4.902 4.350 -0.001 0.000 0.267 221 T C 0.933 175.736 174.700 0.172 0.000 0.946 221 T CA 0.500 62.703 62.100 0.171 0.000 0.991 221 T CB 0.792 69.743 68.868 0.139 0.000 1.205 221 T HN 0.636 nan 8.240 nan 0.000 0.494 222 A N 1.131 124.100 122.820 0.249 0.000 3.508 222 A HA -0.100 4.220 4.320 -0.001 0.000 0.223 222 A C 0.718 178.346 177.584 0.073 0.000 1.306 222 A CA 0.768 52.835 52.037 0.051 0.000 1.190 222 A CB -2.230 16.733 19.000 -0.061 0.000 1.114 222 A HN 0.419 nan 8.150 nan 0.000 0.843 223 D N -0.988 119.522 120.400 0.183 0.000 2.368 223 D HA 0.369 5.009 4.640 -0.001 0.000 0.218 223 D C 0.048 176.502 176.300 0.256 0.000 1.112 223 D CA 0.594 54.693 54.000 0.164 0.000 0.834 223 D CB -0.014 40.871 40.800 0.141 0.000 0.953 223 D HN 0.697 nan 8.370 nan 0.000 0.505 224 F N 0.384 120.425 119.950 0.152 0.000 2.482 224 F HA 0.517 5.044 4.527 -0.001 0.000 0.331 224 F C -0.481 175.484 175.800 0.275 0.000 1.115 224 F CA -1.254 56.864 58.000 0.195 0.000 0.955 224 F CB 1.559 40.679 39.000 0.199 0.000 1.136 224 F HN -0.322 nan 8.300 nan 0.000 0.452 225 S N 3.665 119.506 115.700 0.234 0.000 2.442 225 S HA 0.705 5.175 4.470 -0.001 0.000 0.297 225 S C 0.284 174.981 174.600 0.163 0.000 1.131 225 S CA -0.021 58.239 58.200 0.100 0.000 1.092 225 S CB 0.892 64.159 63.200 0.112 0.000 0.998 225 S HN 1.158 nan 8.310 nan 0.000 0.478 226 A N 5.137 127.921 122.820 -0.061 0.000 2.535 226 A HA 0.307 4.626 4.320 -0.001 0.000 0.273 226 A C 1.694 179.344 177.584 0.110 0.000 1.267 226 A CA -0.330 51.837 52.037 0.217 0.000 0.940 226 A CB -0.210 18.848 19.000 0.098 0.000 1.101 226 A HN 0.913 nan 8.150 nan 0.000 0.521 227 R N 0.087 120.590 120.500 0.006 0.000 2.127 227 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 227 R C 1.871 178.103 176.300 -0.113 0.000 1.134 227 R CA 1.642 57.698 56.100 -0.074 0.000 0.975 227 R CB -0.329 29.980 30.300 0.016 0.000 0.865 227 R HN 0.453 nan 8.270 nan 0.000 0.447 228 G N -0.960 107.793 108.800 -0.079 0.000 2.598 228 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 228 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 228 G C 0.790 175.515 174.900 -0.291 0.000 1.131 228 G CA 0.064 45.044 45.100 -0.199 0.000 0.785 228 G HN 0.289 nan 8.290 nan 0.000 0.539 229 F N 0.150 120.035 119.950 -0.109 0.000 2.765 229 F HA 0.408 4.935 4.527 -0.001 0.000 0.302 229 F C 1.420 177.163 175.800 -0.094 0.000 1.111 229 F CA -0.203 57.745 58.000 -0.086 0.000 1.359 229 F CB 0.151 39.113 39.000 -0.063 0.000 1.097 229 F HN -0.056 nan 8.300 nan 0.000 0.577 230 M N 1.763 121.285 119.600 -0.130 0.000 2.228 230 M HA 0.219 4.699 4.480 -0.001 0.000 0.326 230 M C -2.301 173.951 176.300 -0.081 0.000 1.122 230 M CA -2.439 52.639 55.300 -0.369 0.000 1.161 230 M CB -0.205 31.700 32.600 -1.158 0.000 1.437 230 M HN -0.261 nan 8.290 nan 0.000 0.465 231 P HA 0.041 nan 4.420 nan 0.000 0.271 231 P C -0.248 177.179 177.300 0.212 0.000 1.220 231 P CA -0.117 62.987 63.100 0.006 0.000 0.768 231 P CB 0.347 31.824 31.700 -0.372 0.000 0.848 232 S N 2.446 118.341 115.700 0.324 0.000 2.546 232 S HA 0.029 4.499 4.470 -0.001 0.000 0.290 232 S C 1.399 176.117 174.600 0.197 0.000 1.290 232 S CA 0.244 58.569 58.200 0.208 0.000 1.069 232 S CB -0.387 62.867 63.200 0.091 0.000 0.846 232 S HN 0.574 nan 8.310 nan 0.000 0.495 233 T N 1.941 116.613 114.554 0.197 0.000 3.129 233 T HA 0.077 4.426 4.350 -0.001 0.000 0.251 233 T C 1.428 176.151 174.700 0.038 0.000 1.117 233 T CA 0.586 62.762 62.100 0.127 0.000 1.034 233 T CB -0.198 68.793 68.868 0.206 0.000 0.968 233 T HN 0.581 nan 8.240 nan 0.000 0.526 234 T N 1.634 116.191 114.554 0.005 0.000 2.901 234 T HA 0.324 4.674 4.350 -0.001 0.000 0.252 234 T C 2.437 177.052 174.700 -0.141 0.000 1.035 234 T CA 0.743 62.816 62.100 -0.045 0.000 1.142 234 T CB -0.443 68.406 68.868 -0.031 0.000 0.869 234 T HN 0.525 nan 8.240 nan 0.000 0.442 235 A N 0.529 123.191 122.820 -0.263 0.000 1.970 235 A HA 0.116 4.436 4.320 -0.001 0.000 0.216 235 A C 0.178 177.316 177.584 -0.744 0.000 1.170 235 A CA 0.803 52.499 52.037 -0.569 0.000 0.645 235 A CB -0.334 18.140 19.000 -0.876 0.000 0.816 235 A HN 0.577 nan 8.150 nan 0.000 0.447 236 Y N 0.255 120.512 120.300 -0.073 0.000 2.705 236 Y HA 0.351 4.901 4.550 -0.001 0.000 0.355 236 Y C -2.658 173.095 175.900 -0.246 0.000 1.039 236 Y CA -3.593 54.411 58.100 -0.159 0.000 1.233 236 Y CB 0.551 38.885 38.460 -0.209 0.000 1.103 236 Y HN 0.137 nan 8.280 nan 0.000 0.624 237 P HA 0.123 nan 4.420 nan 0.000 0.274 237 P C -0.512 176.612 177.300 -0.292 0.000 1.246 237 P CA -0.189 62.823 63.100 -0.146 0.000 0.795 237 P CB 1.172 32.817 31.700 -0.092 0.000 1.006 238 F N 0.007 119.917 119.950 -0.067 0.000 2.384 238 F HA 0.273 4.800 4.527 -0.001 0.000 0.338 238 F C 1.032 176.753 175.800 -0.131 0.000 1.103 238 F CA 0.154 58.100 58.000 -0.089 0.000 1.157 238 F CB 0.919 39.874 39.000 -0.075 0.000 1.167 238 F HN 0.109 nan 8.300 nan 0.000 0.529 239 V N 1.536 121.463 119.914 0.022 0.000 3.158 239 V HA 0.614 4.734 4.120 -0.001 0.000 0.315 239 V C -0.836 175.260 176.094 0.004 0.000 1.148 239 V CA -1.386 60.858 62.300 -0.093 0.000 1.042 239 V CB 1.681 33.272 31.823 -0.388 0.000 1.101 239 V HN 0.587 nan 8.190 nan 0.000 0.448 240 L N 2.952 124.180 121.223 0.008 0.000 2.455 240 L HA 0.469 4.809 4.340 -0.001 0.000 0.272 240 L C -2.195 174.703 176.870 0.046 0.000 1.174 240 L CA -0.740 54.119 54.840 0.031 0.000 0.869 240 L CB -0.052 42.031 42.059 0.040 0.000 1.130 240 L HN 0.621 nan 8.230 nan 0.000 0.474 241 P HA 0.071 nan 4.420 nan 0.000 0.265 241 P C -0.428 176.904 177.300 0.053 0.000 1.193 241 P CA 0.278 63.406 63.100 0.047 0.000 0.765 241 P CB 0.275 31.993 31.700 0.030 0.000 0.823 242 N N -0.228 118.510 118.700 0.064 0.000 2.741 242 N HA -0.201 4.539 4.740 -0.001 0.000 0.251 242 N C -0.417 175.133 175.510 0.068 0.000 1.112 242 N CA 1.393 54.479 53.050 0.062 0.000 0.750 242 N CB -1.587 36.925 38.487 0.043 0.000 1.119 242 N HN 0.579 nan 8.380 nan 0.000 0.561 243 A N 0.077 122.952 122.820 0.091 0.000 2.978 243 A HA 0.695 5.014 4.320 -0.001 0.000 0.341 243 A C 0.945 178.605 177.584 0.127 0.000 1.105 243 A CA 0.493 52.585 52.037 0.092 0.000 0.819 243 A CB 0.450 19.501 19.000 0.085 0.000 1.080 243 A HN 1.054 nan 8.150 nan 0.000 0.476 244 G N -0.171 108.684 108.800 0.092 0.000 2.434 244 G HA2 0.074 4.034 3.960 -0.001 0.000 0.671 244 G HA3 0.074 4.034 3.960 -0.001 0.000 0.671 244 G C 0.374 175.323 174.900 0.082 0.000 1.280 244 G CA 0.068 45.200 45.100 0.054 0.000 0.975 244 G HN 0.586 nan 8.290 nan 0.000 0.510 245 T N -0.390 114.164 114.554 0.001 0.000 2.988 245 T HA 0.234 4.583 4.350 -0.001 0.000 0.240 245 T C 0.885 175.688 174.700 0.173 0.000 1.014 245 T CA 1.294 63.432 62.100 0.064 0.000 1.155 245 T CB -0.258 68.621 68.868 0.017 0.000 0.872 245 T HN 1.041 nan 8.240 nan 0.000 0.440 246 H N 1.622 120.761 119.070 0.116 0.000 2.750 246 H HA -0.113 4.443 4.556 -0.000 0.000 0.327 246 H C 0.497 175.959 175.328 0.224 0.000 1.199 246 H CA 0.517 56.641 56.048 0.127 0.000 1.149 246 H CB -1.987 27.825 29.762 0.082 0.000 1.543 246 H HN 0.518 nan 8.280 nan 0.000 0.427 247 N N 0.830 119.701 118.700 0.285 0.000 2.550 247 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 247 N C 1.824 177.545 175.510 0.352 0.000 1.110 247 N CA 0.548 53.828 53.050 0.385 0.000 0.912 247 N CB 0.195 38.827 38.487 0.241 0.000 0.968 247 N HN 0.583 nan 8.380 nan 0.000 0.448 248 E N 0.630 120.978 120.200 0.247 0.000 2.478 248 E HA -0.118 4.232 4.350 -0.001 0.000 0.198 248 E C 0.232 176.938 176.600 0.176 0.000 1.046 248 E CA 0.836 57.355 56.400 0.197 0.000 0.870 248 E CB -0.278 29.514 29.700 0.154 0.000 0.818 248 E HN 0.369 nan 8.360 nan 0.000 0.527 249 N N -0.370 118.369 118.700 0.065 0.000 2.322 249 N HA 0.077 4.817 4.740 -0.001 0.000 0.194 249 N C -1.013 174.183 175.510 -0.522 0.000 1.126 249 N CA 0.119 53.053 53.050 -0.193 0.000 0.845 249 N CB 0.090 38.348 38.487 -0.382 0.000 0.976 249 N HN 0.128 nan 8.380 nan 0.000 0.475 250 Y N -0.076 120.118 120.300 -0.177 0.000 2.429 250 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 250 Y C -0.106 175.486 175.900 -0.513 0.000 1.004 250 Y CA -0.956 56.864 58.100 -0.466 0.000 1.075 250 Y CB 1.487 39.553 38.460 -0.657 0.000 1.214 250 Y HN -0.193 nan 8.280 nan 0.000 0.455 251 I N 3.747 124.054 120.570 -0.437 0.000 2.406 251 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 251 I C -1.212 174.658 176.117 -0.411 0.000 0.999 251 I CA -0.528 60.608 61.300 -0.274 0.000 1.124 251 I CB 1.033 38.986 38.000 -0.078 0.000 1.289 251 I HN 0.376 nan 8.210 nan 0.000 0.441 252 F N 3.474 123.484 119.950 0.100 0.000 2.522 252 F HA 0.864 5.392 4.527 0.000 0.000 0.324 252 F C 0.733 176.606 175.800 0.120 0.000 1.077 252 F CA -0.460 57.565 58.000 0.042 0.000 0.944 252 F CB 2.080 41.085 39.000 0.009 0.000 1.175 252 F HN 0.478 nan 8.300 nan 0.000 0.468 253 G N 0.755 109.699 108.800 0.240 0.000 2.570 253 G HA2 0.521 4.480 3.960 -0.001 0.000 0.310 253 G HA3 0.521 4.480 3.960 -0.001 0.000 0.310 253 G C -2.282 172.680 174.900 0.103 0.000 1.266 253 G CA -0.707 44.580 45.100 0.312 0.000 0.825 253 G HN 0.584 nan 8.290 nan 0.000 0.483 254 Q N -1.422 118.490 119.800 0.188 0.000 2.389 254 Q HA 0.633 4.973 4.340 -0.001 0.000 0.277 254 Q C -0.438 175.589 176.000 0.046 0.000 1.082 254 Q CA -0.806 54.989 55.803 -0.014 0.000 0.810 254 Q CB 2.289 30.985 28.738 -0.070 0.000 1.374 254 Q HN 1.178 nan 8.270 nan 0.000 0.422 255 C N -0.223 119.008 119.300 -0.116 0.000 3.295 255 C HA 0.813 5.273 4.460 -0.001 0.000 0.370 255 C C -1.462 173.336 174.990 -0.321 0.000 1.974 255 C CA -0.702 58.316 59.018 -0.000 0.000 1.282 255 C CB 0.512 28.444 27.740 0.320 0.000 2.380 255 C HN 0.873 nan 8.230 nan 0.000 0.443 256 Y N -1.294 119.128 120.300 0.204 0.000 2.609 256 Y HA 0.635 5.184 4.550 -0.001 0.000 0.342 256 Y C -0.886 175.144 175.900 0.217 0.000 1.058 256 Y CA -0.684 57.524 58.100 0.180 0.000 1.055 256 Y CB 1.501 40.031 38.460 0.116 0.000 1.292 256 Y HN 0.837 nan 8.280 nan 0.000 0.476 257 Y N 2.082 122.517 120.300 0.226 0.000 2.331 257 Y HA 0.466 5.016 4.550 -0.001 0.000 0.334 257 Y C -0.834 175.173 175.900 0.179 0.000 0.960 257 Y CA -1.541 56.640 58.100 0.136 0.000 1.130 257 Y CB 1.292 39.698 38.460 -0.090 0.000 1.164 257 Y HN 0.544 nan 8.280 nan 0.000 0.458 258 K N 5.636 125.753 120.400 -0.472 0.000 2.253 258 K HA 0.744 5.063 4.320 -0.001 0.000 0.277 258 K C -0.606 175.518 176.600 -0.792 0.000 1.053 258 K CA -0.433 55.610 56.287 -0.407 0.000 0.892 258 K CB 0.590 32.967 32.500 -0.204 0.000 1.102 258 K HN 0.842 nan 8.250 nan 0.000 0.469 259 A N 2.376 124.930 122.820 -0.442 0.000 2.313 259 A HA 0.138 4.458 4.320 -0.001 0.000 0.261 259 A C 1.149 178.679 177.584 -0.091 0.000 1.090 259 A CA 0.090 51.983 52.037 -0.240 0.000 0.807 259 A CB 0.424 19.541 19.000 0.195 0.000 1.055 259 A HN 0.945 nan 8.150 nan 0.000 0.492 260 S N -0.065 115.644 115.700 0.014 0.000 2.442 260 S HA -0.162 4.307 4.470 -0.001 0.000 0.236 260 S C 0.894 175.503 174.600 0.014 0.000 1.007 260 S CA 1.401 59.611 58.200 0.017 0.000 0.965 260 S CB -0.386 62.844 63.200 0.050 0.000 0.773 260 S HN 0.841 nan 8.310 nan 0.000 0.504 261 D N 0.311 120.730 120.400 0.032 0.000 2.340 261 D HA 0.254 4.894 4.640 -0.001 0.000 0.220 261 D C 1.409 177.713 176.300 0.006 0.000 1.039 261 D CA 0.604 54.619 54.000 0.026 0.000 0.866 261 D CB -0.462 40.365 40.800 0.044 0.000 0.913 261 D HN 0.552 nan 8.370 nan 0.000 0.523 262 G N -0.237 108.556 108.800 -0.013 0.000 2.217 262 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 262 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 262 G C 0.576 175.448 174.900 -0.047 0.000 0.990 262 G CA 0.170 45.249 45.100 -0.036 0.000 0.627 262 G HN 0.837 nan 8.290 nan 0.000 0.522 263 A N 0.441 123.248 122.820 -0.023 0.000 2.445 263 A HA 0.655 4.974 4.320 -0.001 0.000 0.242 263 A C 0.409 177.924 177.584 -0.114 0.000 1.075 263 A CA 0.295 52.271 52.037 -0.101 0.000 0.777 263 A CB 0.388 19.313 19.000 -0.125 0.000 1.013 263 A HN 0.885 nan 8.150 nan 0.000 0.493 264 L N 1.655 122.752 121.223 -0.210 0.000 2.295 264 L HA 0.522 4.862 4.340 -0.001 0.000 0.285 264 L C -1.238 175.519 176.870 -0.188 0.000 1.035 264 L CA -0.265 54.524 54.840 -0.086 0.000 0.806 264 L CB 1.205 43.221 42.059 -0.071 0.000 1.214 264 L HN 0.687 nan 8.230 nan 0.000 0.426 265 F N 4.187 124.203 119.950 0.110 0.000 2.467 265 F HA 0.442 4.968 4.527 -0.001 0.000 0.336 265 F C -1.940 173.930 175.800 0.118 0.000 1.123 265 F CA -2.284 55.768 58.000 0.087 0.000 0.964 265 F CB 1.548 40.551 39.000 0.005 0.000 1.136 265 F HN 0.263 nan 8.300 nan 0.000 0.447 266 P HA 0.233 nan 4.420 nan 0.000 0.275 266 P C -1.031 176.251 177.300 -0.031 0.000 1.227 266 P CA -0.064 62.991 63.100 -0.075 0.000 0.781 266 P CB 1.244 32.902 31.700 -0.071 0.000 0.906 267 L N 2.789 123.946 121.223 -0.110 0.000 2.333 267 L HA 0.372 4.712 4.340 -0.001 0.000 0.280 267 L C 0.577 177.423 176.870 -0.040 0.000 1.004 267 L CA -0.899 53.949 54.840 0.013 0.000 0.820 267 L CB 1.661 43.818 42.059 0.163 0.000 1.247 267 L HN 0.196 nan 8.230 nan 0.000 0.416 268 E N 3.115 123.303 120.200 -0.020 0.000 2.259 268 E HA 0.361 4.711 4.350 -0.001 0.000 0.281 268 E C -0.654 175.877 176.600 -0.116 0.000 1.027 268 E CA -0.349 56.017 56.400 -0.057 0.000 0.838 268 E CB 2.309 31.991 29.700 -0.030 0.000 1.066 268 E HN 0.160 nan 8.360 nan 0.000 0.401 269 V N 2.947 122.717 119.914 -0.241 0.000 2.513 269 V HA 0.395 4.514 4.120 -0.001 0.000 0.299 269 V C 0.036 175.938 176.094 -0.321 0.000 1.035 269 V CA -0.552 61.440 62.300 -0.513 0.000 0.889 269 V CB 2.102 33.246 31.823 -1.132 0.000 0.988 269 V HN 0.605 nan 8.190 nan 0.000 0.440 270 T N 3.976 118.336 114.554 -0.323 0.000 2.841 270 T HA 0.575 4.924 4.350 -0.001 0.000 0.285 270 T C -0.601 173.870 174.700 -0.381 0.000 0.991 270 T CA -0.363 61.593 62.100 -0.239 0.000 0.966 270 T CB 1.629 70.463 68.868 -0.057 0.000 0.962 270 T HN 0.339 nan 8.240 nan 0.000 0.438 271 V N 4.639 124.288 119.914 -0.441 0.000 2.417 271 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 271 V C -0.096 175.699 176.094 -0.498 0.000 1.024 271 V CA -0.829 61.119 62.300 -0.588 0.000 0.861 271 V CB 1.662 33.079 31.823 -0.676 0.000 0.985 271 V HN 0.860 nan 8.190 nan 0.000 0.436 272 M N 6.002 125.290 119.600 -0.520 0.000 2.294 272 M HA 0.624 5.103 4.480 -0.001 0.000 0.335 272 M C -1.750 174.195 176.300 -0.592 0.000 1.079 272 M CA -0.550 54.384 55.300 -0.610 0.000 0.982 272 M CB 1.400 33.720 32.600 -0.465 0.000 1.651 272 M HN 0.527 nan 8.290 nan 0.000 0.437 273 L N 5.630 126.467 121.223 -0.643 0.000 2.313 273 L HA 0.486 4.826 4.340 -0.001 0.000 0.283 273 L C 0.268 176.856 176.870 -0.469 0.000 1.013 273 L CA -0.811 53.682 54.840 -0.579 0.000 0.816 273 L CB 1.442 42.989 42.059 -0.853 0.000 1.236 273 L HN 0.944 nan 8.230 nan 0.000 0.419 274 N N 2.498 120.963 118.700 -0.391 0.000 1.188 274 N HA -0.384 4.356 4.740 -0.001 0.000 0.128 274 N C 1.053 176.187 175.510 -0.628 0.000 0.759 274 N CA 1.624 54.233 53.050 -0.735 0.000 0.905 274 N CB -0.550 37.300 38.487 -1.062 0.000 1.156 274 N HN 0.842 nan 8.380 nan 0.000 0.553 275 K N -0.061 119.884 120.400 -0.758 0.000 9.188 275 K HA -0.336 3.983 4.320 -0.001 0.000 0.503 275 K C -0.037 176.603 176.600 0.068 0.000 0.367 275 K CA 2.260 58.373 56.287 -0.290 0.000 1.958 275 K CB -0.529 31.828 32.500 -0.237 0.000 0.698 275 K HN 0.752 nan 8.250 nan 0.000 1.029 276 R N 0.973 121.582 120.500 0.182 0.000 2.564 276 R HA 0.540 4.879 4.340 -0.001 0.000 0.284 276 R C -1.422 175.033 176.300 0.257 0.000 1.031 276 R CA -0.617 55.620 56.100 0.229 0.000 0.904 276 R CB 1.257 31.627 30.300 0.117 0.000 1.199 276 R HN 0.197 nan 8.270 nan 0.000 0.443 277 L N 5.720 127.015 121.223 0.121 0.000 2.399 277 L HA 0.582 4.921 4.340 -0.001 0.000 0.265 277 L C -1.240 175.565 176.870 -0.108 0.000 1.089 277 L CA -1.931 52.894 54.840 -0.025 0.000 0.802 277 L CB 1.716 43.658 42.059 -0.195 0.000 1.180 277 L HN 0.673 nan 8.230 nan 0.000 0.454 278 P HA 0.064 nan 4.420 nan 0.000 0.239 278 P C -0.945 176.219 177.300 -0.226 0.000 1.188 278 P CA 0.549 63.461 63.100 -0.312 0.000 0.794 278 P CB 0.330 31.581 31.700 -0.748 0.000 0.937 279 D N -2.886 117.381 120.400 -0.221 0.000 2.792 279 D HA 0.125 4.764 4.640 -0.001 0.000 0.335 279 D C -0.308 175.899 176.300 -0.155 0.000 1.353 279 D CA -0.599 53.306 54.000 -0.158 0.000 0.839 279 D CB -0.353 40.358 40.800 -0.149 0.000 1.396 279 D HN -0.400 nan 8.370 nan 0.000 0.479 280 S N -1.357 114.270 115.700 -0.122 0.000 2.634 280 S HA 0.146 4.615 4.470 -0.001 0.000 0.221 280 S C 1.001 175.534 174.600 -0.112 0.000 0.952 280 S CA -0.260 57.866 58.200 -0.124 0.000 0.930 280 S CB -0.259 62.884 63.200 -0.095 0.000 0.780 280 S HN 0.294 nan 8.310 nan 0.000 0.498 281 R N 0.801 121.239 120.500 -0.103 0.000 2.312 281 R HA 0.140 4.479 4.340 -0.001 0.000 0.205 281 R C -0.093 176.170 176.300 -0.062 0.000 0.904 281 R CA 0.332 56.390 56.100 -0.070 0.000 1.052 281 R CB 0.290 30.560 30.300 -0.050 0.000 1.014 281 R HN 0.131 nan 8.270 nan 0.000 0.503 282 T N -0.372 114.118 114.554 -0.107 0.000 2.829 282 T HA 0.210 4.559 4.350 -0.001 0.000 0.282 282 T C 0.745 175.360 174.700 -0.142 0.000 0.990 282 T CA -0.323 61.739 62.100 -0.064 0.000 1.028 282 T CB 2.107 70.919 68.868 -0.093 0.000 0.951 282 T HN -0.111 nan 8.240 nan 0.000 0.460 283 S N 1.226 116.877 115.700 -0.082 0.000 2.514 283 S HA 0.263 4.732 4.470 -0.001 0.000 0.223 283 S C -0.551 173.786 174.600 -0.438 0.000 1.046 283 S CA 0.197 58.193 58.200 -0.341 0.000 0.914 283 S CB 0.201 63.183 63.200 -0.363 0.000 0.807 283 S HN 0.669 nan 8.310 nan 0.000 0.497 284 Y N -0.024 120.496 120.300 0.367 0.000 2.534 284 Y HA 0.655 5.204 4.550 -0.001 0.000 0.345 284 Y C -0.598 175.612 175.900 0.516 0.000 1.031 284 Y CA -1.086 57.286 58.100 0.454 0.000 1.022 284 Y CB 1.466 40.083 38.460 0.261 0.000 1.292 284 Y HN -0.266 nan 8.280 nan 0.000 0.459 285 V N 3.779 124.004 119.914 0.519 0.000 2.709 285 V HA 0.548 4.668 4.120 -0.001 0.000 0.308 285 V C -0.815 175.337 176.094 0.097 0.000 1.062 285 V CA -0.902 61.618 62.300 0.367 0.000 0.901 285 V CB 2.119 34.133 31.823 0.319 0.000 1.003 285 V HN 0.824 nan 8.190 nan 0.000 0.425 286 M N 4.897 124.523 119.600 0.044 0.000 2.183 286 M HA 0.606 5.086 4.480 -0.001 0.000 0.277 286 M C -0.795 175.271 176.300 -0.391 0.000 0.995 286 M CA -0.123 55.044 55.300 -0.222 0.000 0.969 286 M CB 1.924 34.499 32.600 -0.042 0.000 1.659 286 M HN 0.884 nan 8.290 nan 0.000 0.462 287 T N 1.020 115.243 114.554 -0.551 0.000 2.887 287 T HA 0.762 5.112 4.350 -0.001 0.000 0.288 287 T C -1.005 173.238 174.700 -0.763 0.000 1.021 287 T CA -0.508 61.312 62.100 -0.466 0.000 1.000 287 T CB 1.341 70.069 68.868 -0.233 0.000 1.034 287 T HN 0.425 nan 8.240 nan 0.000 0.467 288 F N 1.400 121.201 119.950 -0.248 0.000 2.520 288 F HA 0.747 5.273 4.527 -0.001 0.000 0.322 288 F C -0.526 175.042 175.800 -0.387 0.000 1.103 288 F CA -1.303 56.407 58.000 -0.482 0.000 0.926 288 F CB 2.097 40.675 39.000 -0.704 0.000 1.154 288 F HN 0.564 nan 8.300 nan 0.000 0.453 289 L N 3.772 124.810 121.223 -0.308 0.000 2.381 289 L HA 0.549 4.889 4.340 -0.001 0.000 0.274 289 L C -1.882 174.854 176.870 -0.224 0.000 0.988 289 L CA -0.836 53.936 54.840 -0.113 0.000 0.824 289 L CB 1.326 43.352 42.059 -0.054 0.000 1.263 289 L HN 0.548 nan 8.230 nan 0.000 0.410 290 W N 4.378 125.672 121.300 -0.010 0.000 2.475 290 W HA 0.612 5.271 4.660 -0.001 0.000 0.317 290 W C -0.585 175.936 176.519 0.004 0.000 1.046 290 W CA -0.770 56.559 57.345 -0.026 0.000 1.215 290 W CB 2.344 31.800 29.460 -0.006 0.000 1.335 290 W HN 0.453 nan 8.180 nan 0.000 0.471 291 S N 3.120 118.930 115.700 0.183 0.000 2.521 291 S HA 0.567 5.037 4.470 -0.001 0.000 0.295 291 S C -1.118 173.539 174.600 0.095 0.000 1.098 291 S CA -0.667 57.605 58.200 0.120 0.000 0.999 291 S CB 2.189 65.422 63.200 0.054 0.000 1.034 291 S HN 0.401 nan 8.310 nan 0.000 0.483 292 L N 3.319 124.592 121.223 0.084 0.000 2.333 292 L HA 0.657 4.997 4.340 -0.001 0.000 0.280 292 L C -1.052 175.828 176.870 0.016 0.000 1.004 292 L CA -0.143 54.712 54.840 0.023 0.000 0.820 292 L CB 1.142 43.170 42.059 -0.051 0.000 1.247 292 L HN 0.506 nan 8.230 nan 0.000 0.416 293 N N 4.995 123.706 118.700 0.018 0.000 2.791 293 N HA 0.445 5.185 4.740 -0.001 0.000 0.265 293 N C -0.754 174.778 175.510 0.036 0.000 1.580 293 N CA -0.213 52.848 53.050 0.017 0.000 0.809 293 N CB 1.672 40.166 38.487 0.013 0.000 1.178 293 N HN 0.752 nan 8.380 nan 0.000 0.499 294 A N -0.384 122.458 122.820 0.037 0.000 2.287 294 A HA 0.649 4.969 4.320 -0.001 0.000 0.273 294 A C 1.426 179.054 177.584 0.074 0.000 1.091 294 A CA 0.054 52.150 52.037 0.099 0.000 0.817 294 A CB 0.261 19.336 19.000 0.124 0.000 1.069 294 A HN 0.414 nan 8.150 nan 0.000 0.492 295 G N -0.942 107.918 108.800 0.099 0.000 2.421 295 G HA2 0.305 4.265 3.960 -0.001 0.000 0.217 295 G HA3 0.305 4.265 3.960 -0.001 0.000 0.217 295 G C 0.173 175.111 174.900 0.064 0.000 1.143 295 G CA 1.257 46.396 45.100 0.066 0.000 0.784 295 G HN 0.693 nan 8.290 nan 0.000 0.541 296 L N -0.734 120.548 121.223 0.099 0.000 2.424 296 L HA 0.770 5.110 4.340 -0.001 0.000 0.258 296 L C -0.192 176.705 176.870 0.046 0.000 0.995 296 L CA -1.019 53.867 54.840 0.076 0.000 0.821 296 L CB 1.785 43.903 42.059 0.100 0.000 1.383 296 L HN 0.095 nan 8.230 nan 0.000 0.410 297 A N 4.530 127.340 122.820 -0.016 0.000 2.511 297 A HA 0.418 4.738 4.320 -0.001 0.000 0.242 297 A C -1.856 175.632 177.584 -0.160 0.000 1.069 297 A CA -0.446 51.525 52.037 -0.110 0.000 0.763 297 A CB -0.447 18.516 19.000 -0.062 0.000 1.001 297 A HN 0.787 nan 8.150 nan 0.000 0.498 298 P HA -0.079 nan 4.420 nan 0.000 0.216 298 P C 0.119 177.396 177.300 -0.038 0.000 1.150 298 P CA 1.318 64.129 63.100 -0.482 0.000 0.837 298 P CB 0.281 31.528 31.700 -0.756 0.000 0.786 299 E N -2.366 117.822 120.200 -0.021 0.000 2.336 299 E HA 0.284 4.634 4.350 -0.001 0.000 0.267 299 E C 0.301 176.914 176.600 0.022 0.000 0.906 299 E CA -0.081 56.348 56.400 0.047 0.000 0.781 299 E CB 1.511 31.262 29.700 0.086 0.000 1.261 299 E HN -0.040 nan 8.360 nan 0.000 0.436 300 T N -3.339 111.232 114.554 0.029 0.000 3.003 300 T HA 0.141 4.491 4.350 -0.001 0.000 0.261 300 T C 0.724 175.431 174.700 0.012 0.000 1.003 300 T CA 0.076 62.186 62.100 0.016 0.000 0.917 300 T CB 0.111 68.990 68.868 0.019 0.000 1.084 300 T HN 0.491 nan 8.240 nan 0.000 0.522 301 T N -1.364 113.201 114.554 0.018 0.000 2.838 301 T HA 0.542 4.891 4.350 -0.001 0.000 0.292 301 T C -0.760 173.947 174.700 0.012 0.000 1.113 301 T CA -0.922 61.186 62.100 0.012 0.000 1.008 301 T CB 1.919 70.797 68.868 0.018 0.000 1.259 301 T HN 0.186 nan 8.240 nan 0.000 0.520 302 Q N 0.093 119.895 119.800 0.002 0.000 2.361 302 Q HA 0.500 4.840 4.340 -0.001 0.000 0.276 302 Q C -0.767 175.246 176.000 0.022 0.000 1.022 302 Q CA -0.219 55.582 55.803 -0.004 0.000 0.898 302 Q CB 0.280 29.012 28.738 -0.011 0.000 1.246 302 Q HN 1.014 nan 8.270 nan 0.000 0.410 303 A N 2.692 125.531 122.820 0.032 0.000 2.589 303 A HA 0.407 4.727 4.320 -0.001 0.000 0.296 303 A C -0.881 176.748 177.584 0.075 0.000 1.062 303 A CA -0.741 51.341 52.037 0.076 0.000 0.686 303 A CB 1.755 20.845 19.000 0.149 0.000 1.282 303 A HN 0.654 nan 8.150 nan 0.000 0.404 304 T N 2.079 116.679 114.554 0.076 0.000 2.817 304 T HA 0.294 4.644 4.350 -0.001 0.000 0.295 304 T C 0.335 175.114 174.700 0.133 0.000 0.958 304 T CA 0.539 62.675 62.100 0.060 0.000 1.157 304 T CB -0.385 68.509 68.868 0.042 0.000 0.898 304 T HN 0.567 nan 8.240 nan 0.000 0.536 305 L N 5.874 127.123 121.223 0.042 0.000 2.367 305 L HA 0.544 4.884 4.340 -0.001 0.000 0.275 305 L C -0.722 176.197 176.870 0.081 0.000 1.129 305 L CA -0.053 54.818 54.840 0.050 0.000 0.839 305 L CB 0.181 42.079 42.059 -0.267 0.000 1.133 305 L HN 0.619 nan 8.230 nan 0.000 0.453 306 I N 3.862 124.579 120.570 0.245 0.000 2.571 306 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 306 I C -0.428 175.797 176.117 0.180 0.000 1.115 306 I CA -0.596 60.780 61.300 0.125 0.000 1.045 306 I CB 2.344 40.408 38.000 0.107 0.000 1.238 306 I HN 0.574 nan 8.210 nan 0.000 0.424 307 T N 1.807 116.359 114.554 -0.004 0.000 2.744 307 T HA 0.409 4.759 4.350 -0.001 0.000 0.291 307 T C 0.365 175.125 174.700 0.100 0.000 0.957 307 T CA -0.701 61.399 62.100 -0.000 0.000 1.002 307 T CB 1.147 69.779 68.868 -0.393 0.000 0.919 307 T HN 0.615 nan 8.240 nan 0.000 0.468 308 S N 3.700 119.516 115.700 0.195 0.000 2.580 308 S HA 0.290 4.760 4.470 -0.001 0.000 0.266 308 S C -2.558 172.145 174.600 0.171 0.000 1.354 308 S CA -1.063 57.245 58.200 0.180 0.000 1.008 308 S CB -0.540 62.806 63.200 0.243 0.000 0.898 308 S HN 0.571 nan 8.310 nan 0.000 0.555 309 P HA 0.218 nan 4.420 nan 0.000 0.264 309 P C -1.053 176.295 177.300 0.080 0.000 1.193 309 P CA 0.035 63.063 63.100 -0.119 0.000 0.763 309 P CB 0.034 31.529 31.700 -0.342 0.000 0.810 310 F N 3.899 123.825 119.950 -0.040 0.000 2.426 310 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 310 F C -0.088 175.824 175.800 0.188 0.000 1.124 310 F CA -0.262 57.807 58.000 0.115 0.000 1.008 310 F CB 0.926 40.027 39.000 0.169 0.000 1.139 310 F HN 0.202 nan 8.300 nan 0.000 0.452 311 T N 3.966 118.252 114.554 -0.447 0.000 2.895 311 T HA 0.797 5.146 4.350 -0.001 0.000 0.283 311 T C -0.877 173.549 174.700 -0.457 0.000 1.014 311 T CA -0.491 61.444 62.100 -0.275 0.000 1.037 311 T CB 1.639 70.443 68.868 -0.107 0.000 1.006 311 T HN 0.597 nan 8.240 nan 0.000 0.468 312 F N -1.440 118.314 119.950 -0.327 0.000 2.713 312 F HA 0.830 5.357 4.527 -0.000 0.000 0.311 312 F C -1.109 174.681 175.800 -0.015 0.000 1.141 312 F CA -1.235 56.653 58.000 -0.187 0.000 0.939 312 F CB 1.098 40.068 39.000 -0.050 0.000 1.325 312 F HN 0.629 nan 8.300 nan 0.000 0.453 313 S N 0.586 116.338 115.700 0.086 0.000 2.569 313 S HA 0.819 5.289 4.470 -0.001 0.000 0.280 313 S C -1.823 172.879 174.600 0.170 0.000 1.111 313 S CA -0.767 57.399 58.200 -0.057 0.000 0.887 313 S CB 1.993 65.153 63.200 -0.067 0.000 1.095 313 S HN 0.922 nan 8.310 nan 0.000 0.476 314 Y N -1.234 119.111 120.300 0.076 0.000 2.638 314 Y HA 0.710 5.260 4.550 -0.000 0.000 0.335 314 Y C -1.240 174.766 175.900 0.177 0.000 1.155 314 Y CA -1.479 56.720 58.100 0.164 0.000 1.046 314 Y CB 0.306 38.799 38.460 0.055 0.000 1.303 314 Y HN 0.500 nan 8.280 nan 0.000 0.460 315 I N 4.321 125.203 120.570 0.519 0.000 2.471 315 I HA 0.263 4.433 4.170 -0.001 0.000 0.286 315 I C 0.395 176.729 176.117 0.363 0.000 1.079 315 I CA -0.222 61.244 61.300 0.277 0.000 1.398 315 I CB 0.534 38.603 38.000 0.114 0.000 1.403 315 I HN 0.720 nan 8.210 nan 0.000 0.530 316 R N 4.725 125.311 120.500 0.143 0.000 2.573 316 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 316 R C -0.413 175.923 176.300 0.060 0.000 1.009 316 R CA -0.805 55.369 56.100 0.123 0.000 1.059 316 R CB 1.241 31.517 30.300 -0.040 0.000 1.112 316 R HN 0.439 nan 8.270 nan 0.000 0.517 317 E N 0.921 121.143 120.200 0.037 0.000 2.392 317 E HA 0.038 4.388 4.350 -0.001 0.000 0.259 317 E C -0.725 175.861 176.600 -0.023 0.000 1.108 317 E CA -0.214 56.196 56.400 0.017 0.000 0.916 317 E CB 0.702 30.386 29.700 -0.027 0.000 0.989 317 E HN 0.448 nan 8.360 nan 0.000 0.432 318 D N 2.135 122.533 120.400 -0.003 0.000 2.382 318 D HA 0.052 4.692 4.640 -0.001 0.000 0.240 318 D C -0.369 175.911 176.300 -0.035 0.000 1.146 318 D CA 0.125 54.111 54.000 -0.023 0.000 0.897 318 D CB 0.493 41.292 40.800 -0.002 0.000 1.197 318 D HN 0.355 nan 8.370 nan 0.000 0.432 319 D N 0.000 120.367 120.400 -0.055 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 319 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 319 D CB 0.000 40.758 40.800 -0.071 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683