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 2h6j_1_J DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.570 175.510 0.100 0.000 1.280 -44 N CA 0.000 53.127 53.050 0.129 0.000 0.885 -44 N CB 0.000 38.567 38.487 0.133 0.000 1.341 -43 L N -1.458 119.836 121.223 0.117 0.000 3.631 -43 L HA 0.777 5.117 4.340 -0.000 0.000 0.346 -43 L C 1.470 178.440 176.870 0.167 0.000 1.329 -43 L CA 0.887 55.797 54.840 0.116 0.000 1.018 -43 L CB -0.960 41.164 42.059 0.109 0.000 1.412 -43 L HN 0.845 nan 8.230 nan 0.000 0.618 -42 S N -0.777 115.019 115.700 0.159 0.000 3.270 -42 S HA -0.159 4.311 4.470 -0.000 0.000 0.293 -42 S C 0.783 175.606 174.600 0.372 0.000 1.278 -42 S CA 1.308 59.635 58.200 0.210 0.000 1.038 -42 S CB -1.661 61.519 63.200 -0.034 0.000 1.218 -42 S HN 2.002 nan 8.310 nan 0.000 0.659 -41 S N 0.621 116.475 115.700 0.258 0.000 2.409 -41 S HA 0.480 4.950 4.470 -0.000 0.000 0.308 -41 S C 0.784 175.427 174.600 0.072 0.000 1.080 -41 S CA -0.608 57.707 58.200 0.192 0.000 1.081 -41 S CB -0.137 63.140 63.200 0.127 0.000 1.009 -41 S HN 0.340 nan 8.310 nan 0.000 0.502 -40 F N 5.073 124.913 119.950 -0.183 0.000 2.115 -40 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 -40 F C 2.172 177.933 175.800 -0.064 0.000 1.092 -40 F CA 2.396 60.155 58.000 -0.401 0.000 1.245 -40 F CB -1.065 37.702 39.000 -0.388 0.000 0.995 -40 F HN 0.585 nan 8.300 nan 0.000 0.481 -39 T N -0.129 114.343 114.554 -0.136 0.000 2.580 -39 T HA -0.322 4.028 4.350 -0.000 0.000 0.265 -39 T C 1.554 176.158 174.700 -0.159 0.000 1.063 -39 T CA 2.095 64.096 62.100 -0.165 0.000 1.170 -39 T CB -0.753 68.109 68.868 -0.010 0.000 0.863 -39 T HN 0.404 nan 8.240 nan 0.000 0.418 -38 D N -0.586 119.781 120.400 -0.055 0.000 2.280 -38 D HA -0.151 4.489 4.640 -0.000 0.000 0.206 -38 D C 1.635 177.930 176.300 -0.009 0.000 0.988 -38 D CA 0.845 54.830 54.000 -0.025 0.000 0.886 -38 D CB -0.177 40.640 40.800 0.028 0.000 0.914 -38 D HN 0.583 nan 8.370 nan 0.000 0.473 -37 Y N 0.333 120.546 120.300 -0.146 0.000 2.220 -37 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 -37 Y C 1.814 177.676 175.900 -0.064 0.000 1.129 -37 Y CA 1.226 59.297 58.100 -0.049 0.000 1.161 -37 Y CB -0.274 38.097 38.460 -0.149 0.000 0.997 -37 Y HN -0.017 nan 8.280 nan 0.000 0.522 -36 L N 0.304 121.355 121.223 -0.287 0.000 1.994 -36 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 -36 L C 3.025 179.738 176.870 -0.261 0.000 1.071 -36 L CA 1.846 56.495 54.840 -0.318 0.000 0.745 -36 L CB -1.385 40.502 42.059 -0.288 0.000 0.892 -36 L HN 0.238 nan 8.230 nan 0.000 0.431 -35 R N 0.667 121.048 120.500 -0.198 0.000 2.190 -35 R HA -0.228 4.112 4.340 -0.000 0.000 0.255 -35 R C 2.095 178.268 176.300 -0.212 0.000 1.143 -35 R CA 2.275 58.279 56.100 -0.161 0.000 0.965 -35 R CB -2.321 27.910 30.300 -0.117 0.000 0.889 -35 R HN 0.604 nan 8.270 nan 0.000 0.448 -34 G N -2.813 105.806 108.800 -0.302 0.000 3.020 -34 G HA2 0.138 4.098 3.960 -0.000 0.000 0.217 -34 G HA3 0.138 4.098 3.960 -0.000 0.000 0.217 -34 G C 0.950 175.409 174.900 -0.735 0.000 1.144 -34 G CA 0.517 45.338 45.100 -0.465 0.000 0.760 -34 G HN 0.712 nan 8.290 nan 0.000 0.548 -33 H N -0.681 118.124 119.070 -0.441 0.000 3.233 -33 H HA 0.478 5.034 4.556 -0.000 0.000 0.263 -33 H C 0.568 175.692 175.328 -0.340 0.000 1.168 -33 H CA 0.573 56.341 56.048 -0.467 0.000 1.159 -33 H CB 1.581 30.824 29.762 -0.865 0.000 1.593 -33 H HN 0.278 nan 8.280 nan 0.000 0.580 -32 A N 1.288 123.985 122.820 -0.205 0.000 3.024 -32 A HA 0.297 4.617 4.320 -0.000 0.000 0.251 -32 A C -2.376 175.141 177.584 -0.112 0.000 1.267 -32 A CA -0.613 51.355 52.037 -0.115 0.000 1.050 -32 A CB 0.097 19.057 19.000 -0.066 0.000 1.400 -32 A HN -0.109 nan 8.150 nan 0.000 0.756 -31 P HA -0.036 nan 4.420 nan 0.000 0.221 -31 P C 1.359 178.621 177.300 -0.063 0.000 1.145 -31 P CA 2.016 65.059 63.100 -0.095 0.000 0.795 -31 P CB 0.239 31.884 31.700 -0.091 0.000 0.775 -30 E N -0.192 119.979 120.200 -0.048 0.000 2.428 -30 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 -30 E C 1.089 177.678 176.600 -0.019 0.000 1.172 -30 E CA 0.620 57.003 56.400 -0.028 0.000 0.941 -30 E CB -1.718 27.971 29.700 -0.018 0.000 1.001 -30 E HN 0.307 nan 8.360 nan 0.000 0.501 -29 L N -1.781 119.426 121.223 -0.027 0.000 3.298 -29 L HA 0.440 4.780 4.340 -0.000 0.000 0.296 -29 L C 0.788 177.648 176.870 -0.017 0.000 1.237 -29 L CA -0.021 54.812 54.840 -0.011 0.000 1.038 -29 L CB 0.605 42.664 42.059 -0.001 0.000 1.423 -29 L HN 0.435 nan 8.230 nan 0.000 0.605 -5 L N -1.026 120.199 121.223 0.003 0.000 2.418 -5 L HA 0.839 5.179 4.340 -0.000 0.000 0.218 -5 L C 1.496 178.369 176.870 0.004 0.000 1.125 -5 L CA 1.801 56.643 54.840 0.003 0.000 0.835 -5 L CB -0.682 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.804 nan 8.230 nan 0.000 0.454 -4 A N -2.244 120.579 122.820 0.005 0.000 2.488 -4 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 -4 A C -1.495 176.093 177.584 0.007 0.000 1.045 -4 A CA -0.454 51.587 52.037 0.006 0.000 0.703 -4 A CB -0.154 18.850 19.000 0.006 0.000 1.271 -4 A HN 1.091 nan 8.150 nan 0.000 0.400 -3 P HA 0.338 nan 4.420 nan 0.000 0.207 -3 P C 0.490 177.798 177.300 0.013 0.000 0.945 -3 P CA 2.009 65.115 63.100 0.011 0.000 1.033 -3 P CB -1.360 30.348 31.700 0.013 0.000 1.023 -2 H N 0.869 119.945 119.070 0.011 0.000 2.355 -2 H HA 0.625 5.181 4.556 -0.000 0.000 0.367 -2 H C 1.199 176.536 175.328 0.015 0.000 1.912 -2 H CA 0.207 56.262 56.048 0.012 0.000 1.424 -2 H CB 0.130 29.896 29.762 0.008 0.000 1.612 -2 H HN 0.889 nan 8.280 nan 0.000 0.557 2 T N 0.871 115.430 114.554 0.010 0.000 2.909 2 T HA 0.785 5.135 4.350 -0.000 0.000 0.286 2 T C 0.365 175.081 174.700 0.028 0.000 1.002 2 T CA 0.567 62.676 62.100 0.015 0.000 1.074 2 T CB 0.803 69.674 68.868 0.006 0.000 0.984 2 T HN 1.690 nan 8.240 nan 0.000 0.495 3 I N 1.404 121.998 120.570 0.039 0.000 2.619 3 I HA 0.802 4.972 4.170 -0.000 0.000 0.292 3 I C -0.514 175.644 176.117 0.069 0.000 1.100 3 I CA -1.096 60.239 61.300 0.059 0.000 1.043 3 I CB 1.405 39.451 38.000 0.078 0.000 1.239 3 I HN 0.637 nan 8.210 nan 0.000 0.420 4 V N 3.171 123.135 119.914 0.083 0.000 2.815 4 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 4 V C 0.483 176.660 176.094 0.138 0.000 1.064 4 V CA -0.650 61.712 62.300 0.105 0.000 0.952 4 V CB 1.452 33.333 31.823 0.095 0.000 1.020 4 V HN 1.933 nan 8.190 nan 0.000 0.439 5 A N 2.530 125.457 122.820 0.178 0.000 2.375 5 A HA 0.946 5.266 4.320 -0.000 0.000 0.295 5 A C -0.743 176.980 177.584 0.232 0.000 1.066 5 A CA -0.287 51.867 52.037 0.196 0.000 0.722 5 A CB 1.385 20.506 19.000 0.202 0.000 1.206 5 A HN 1.846 nan 8.150 nan 0.000 0.435 6 L N 0.848 122.202 121.223 0.219 0.000 2.354 6 L HA 1.002 5.342 4.340 -0.000 0.000 0.269 6 L C 0.206 177.215 176.870 0.231 0.000 1.005 6 L CA -0.655 54.334 54.840 0.248 0.000 0.819 6 L CB 1.128 43.327 42.059 0.233 0.000 1.311 6 L HN 0.777 nan 8.230 nan 0.000 0.423 7 T N 1.243 115.918 114.554 0.201 0.000 2.945 7 T HA 0.897 5.247 4.350 -0.000 0.000 0.286 7 T C -0.776 174.028 174.700 0.174 0.000 1.025 7 T CA 0.397 62.540 62.100 0.072 0.000 1.039 7 T CB 1.208 70.104 68.868 0.047 0.000 1.068 7 T HN 1.372 nan 8.240 nan 0.000 0.497 8 Y N -2.039 118.302 120.300 0.068 0.000 2.895 8 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 8 Y C 1.146 177.081 175.900 0.059 0.000 1.363 8 Y CA -0.751 57.383 58.100 0.057 0.000 1.085 8 Y CB -0.271 38.218 38.460 0.048 0.000 1.500 8 Y HN 0.485 nan 8.280 nan 0.000 0.442 9 K N 0.973 121.587 120.400 0.357 0.000 2.000 9 K HA -0.046 4.274 4.320 -0.000 0.000 0.218 9 K C 1.815 178.527 176.600 0.187 0.000 1.053 9 K CA 2.689 59.109 56.287 0.221 0.000 0.946 9 K CB -1.862 30.755 32.500 0.195 0.000 0.723 9 K HN 1.139 nan 8.250 nan 0.000 0.446 10 G N -0.412 108.592 108.800 0.340 0.000 2.666 10 G HA2 0.232 4.192 3.960 -0.000 0.000 0.215 10 G HA3 0.232 4.192 3.960 -0.000 0.000 0.215 10 G C 1.398 176.295 174.900 -0.006 0.000 1.294 10 G CA 1.878 47.102 45.100 0.207 0.000 0.811 10 G HN 1.063 nan 8.290 nan 0.000 0.594 11 G N -1.674 106.879 108.800 -0.412 0.000 3.341 11 G HA2 0.557 4.517 3.960 -0.000 0.000 0.186 11 G HA3 0.557 4.517 3.960 -0.000 0.000 0.186 11 G C -0.759 173.624 174.900 -0.862 0.000 1.430 11 G CA 0.766 45.647 45.100 -0.365 0.000 0.961 11 G HN 1.316 nan 8.290 nan 0.000 0.767 12 V N -1.165 118.428 119.914 -0.534 0.000 3.202 12 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 12 V C -0.813 175.328 176.094 0.077 0.000 1.283 12 V CA -0.668 61.461 62.300 -0.285 0.000 1.065 12 V CB 1.374 33.140 31.823 -0.094 0.000 1.079 12 V HN 1.475 nan 8.190 nan 0.000 0.448 13 L N -0.385 120.957 121.223 0.199 0.000 2.600 13 L HA 0.880 5.220 4.340 -0.000 0.000 0.257 13 L C -2.057 174.912 176.870 0.165 0.000 1.048 13 L CA -0.921 54.044 54.840 0.208 0.000 0.869 13 L CB 2.386 44.605 42.059 0.266 0.000 1.482 13 L HN 0.701 nan 8.230 nan 0.000 0.408 14 L N 1.540 122.845 121.223 0.137 0.000 2.408 14 L HA 0.926 5.266 4.340 -0.000 0.000 0.268 14 L C -0.715 176.213 176.870 0.096 0.000 0.986 14 L CA -0.635 54.279 54.840 0.124 0.000 0.820 14 L CB 2.070 44.203 42.059 0.124 0.000 1.303 14 L HN 0.948 nan 8.230 nan 0.000 0.411 15 A N 1.917 124.791 122.820 0.090 0.000 2.427 15 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 15 A C -0.619 177.002 177.584 0.062 0.000 1.036 15 A CA -0.293 51.785 52.037 0.068 0.000 0.701 15 A CB 1.942 20.984 19.000 0.069 0.000 1.250 15 A HN 0.761 nan 8.150 nan 0.000 0.412 16 G N -0.029 108.798 108.800 0.045 0.000 2.696 16 G HA2 0.681 4.641 3.960 -0.000 0.000 0.295 16 G HA3 0.681 4.641 3.960 -0.000 0.000 0.295 16 G C -0.407 174.505 174.900 0.020 0.000 1.398 16 G CA 0.347 45.470 45.100 0.038 0.000 0.920 16 G HN 1.076 nan 8.290 nan 0.000 0.492 17 D N -1.429 118.976 120.400 0.009 0.000 2.325 17 D HA 0.553 5.193 4.640 -0.000 0.000 0.237 17 D C 1.177 177.473 176.300 -0.008 0.000 1.328 17 D CA 1.130 55.123 54.000 -0.011 0.000 0.918 17 D CB 0.221 41.008 40.800 -0.022 0.000 1.156 17 D HN 1.412 nan 8.370 nan 0.000 0.485 18 R N -1.525 118.963 120.500 -0.020 0.000 2.590 18 R HA 0.612 4.952 4.340 -0.000 0.000 0.410 18 R C 1.049 177.340 176.300 -0.015 0.000 1.010 18 R CA 0.922 57.014 56.100 -0.013 0.000 1.155 18 R CB -0.799 29.491 30.300 -0.015 0.000 1.455 18 R HN 1.151 nan 8.270 nan 0.000 0.567 19 R N 0.747 121.235 120.500 -0.020 0.000 2.229 19 R HA 0.857 5.197 4.340 -0.000 0.000 0.332 19 R C 0.138 176.434 176.300 -0.007 0.000 0.989 19 R CA -0.050 56.038 56.100 -0.020 0.000 0.842 19 R CB 0.594 30.873 30.300 -0.034 0.000 1.119 19 R HN 1.036 nan 8.270 nan 0.000 0.456 20 A N 1.729 124.549 122.820 -0.001 0.000 2.260 20 A HA 0.641 4.961 4.320 -0.000 0.000 0.314 20 A C 0.161 177.745 177.584 0.001 0.000 1.257 20 A CA -0.238 51.803 52.037 0.006 0.000 0.871 20 A CB 0.986 19.994 19.000 0.013 0.000 1.166 20 A HN 0.904 nan 8.150 nan 0.000 0.522 21 T N 1.602 116.156 114.554 0.001 0.000 2.847 21 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 21 T C -0.360 174.340 174.700 0.001 0.000 0.998 21 T CA 0.277 62.376 62.100 -0.001 0.000 0.967 21 T CB 0.809 69.674 68.868 -0.005 0.000 0.954 21 T HN 1.175 nan 8.240 nan 0.000 0.441 22 Q N 2.755 122.555 119.800 0.001 0.000 2.509 22 Q HA 0.672 5.012 4.340 -0.000 0.000 0.230 22 Q C 0.977 176.977 176.000 0.001 0.000 1.089 22 Q CA -0.058 55.746 55.803 0.002 0.000 0.901 22 Q CB 0.206 28.947 28.738 0.004 0.000 1.208 22 Q HN 1.934 nan 8.270 nan 0.000 0.529 23 G N 0.339 109.139 108.800 0.000 0.000 2.715 23 G HA2 0.066 4.026 3.960 -0.000 0.000 0.221 23 G HA3 0.066 4.026 3.960 -0.000 0.000 0.221 23 G C 0.705 175.603 174.900 -0.002 0.000 1.204 23 G CA 0.667 45.766 45.100 -0.001 0.000 1.063 23 G HN 1.724 nan 8.290 nan 0.000 0.586 24 N N -0.958 117.740 118.700 -0.003 0.000 2.197 24 N HA 0.766 5.506 4.740 -0.000 0.000 0.201 24 N C 1.283 176.789 175.510 -0.006 0.000 1.148 24 N CA 1.401 54.448 53.050 -0.005 0.000 0.883 24 N CB 0.208 38.692 38.487 -0.004 0.000 1.012 24 N HN 2.180 nan 8.380 nan 0.000 0.507 25 L N 0.910 122.130 121.223 -0.005 0.000 2.349 25 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 25 L C 0.578 177.445 176.870 -0.006 0.000 1.115 25 L CA -0.792 54.044 54.840 -0.005 0.000 0.820 25 L CB -0.284 41.773 42.059 -0.003 0.000 1.135 25 L HN 0.420 nan 8.230 nan 0.000 0.445 26 I N 3.327 123.892 120.570 -0.009 0.000 2.371 26 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 26 I C 1.311 177.424 176.117 -0.007 0.000 1.028 26 I CA 0.297 61.591 61.300 -0.010 0.000 1.345 26 I CB 1.467 39.458 38.000 -0.015 0.000 1.407 26 I HN 0.865 nan 8.210 nan 0.000 0.501 27 A N 4.326 127.144 122.820 -0.004 0.000 2.063 27 A HA 0.260 4.580 4.320 -0.000 0.000 0.211 27 A C 0.796 178.381 177.584 0.001 0.000 1.177 27 A CA 0.273 52.310 52.037 -0.000 0.000 0.759 27 A CB 0.403 19.405 19.000 0.004 0.000 0.857 27 A HN 0.611 nan 8.150 nan 0.000 0.468 28 S N -3.412 112.288 115.700 -0.001 0.000 2.578 28 S HA 0.512 4.982 4.470 -0.000 0.000 0.285 28 S C -0.101 174.495 174.600 -0.007 0.000 1.126 28 S CA 0.370 58.569 58.200 -0.001 0.000 0.878 28 S CB 1.158 64.362 63.200 0.008 0.000 1.091 28 S HN 0.908 nan 8.310 nan 0.000 0.450 29 R N 1.373 121.866 120.500 -0.012 0.000 2.508 29 R HA 0.347 4.687 4.340 -0.000 0.000 0.300 29 R C 0.369 176.658 176.300 -0.020 0.000 0.970 29 R CA 0.765 56.851 56.100 -0.023 0.000 1.102 29 R CB -0.424 29.855 30.300 -0.035 0.000 1.246 29 R HN 0.787 nan 8.270 nan 0.000 0.539 30 D N -0.880 119.516 120.400 -0.007 0.000 2.599 30 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 30 D C -0.743 175.558 176.300 0.002 0.000 1.313 30 D CA -0.102 53.897 54.000 -0.002 0.000 0.815 30 D CB 0.032 40.834 40.800 0.003 0.000 1.077 30 D HN 0.044 nan 8.370 nan 0.000 0.492 31 V N 1.441 121.359 119.914 0.007 0.000 2.470 31 V HA 0.414 4.534 4.120 -0.000 0.000 0.276 31 V C 0.854 176.950 176.094 0.005 0.000 1.040 31 V CA -0.045 62.267 62.300 0.019 0.000 1.008 31 V CB 0.341 32.184 31.823 0.034 0.000 0.990 31 V HN 0.404 nan 8.190 nan 0.000 0.477 32 E N 3.671 123.857 120.200 -0.023 0.000 2.290 32 E HA 0.506 4.856 4.350 -0.000 0.000 0.277 32 E C 0.768 177.329 176.600 -0.065 0.000 1.035 32 E CA 0.043 56.374 56.400 -0.115 0.000 0.873 32 E CB 0.837 30.361 29.700 -0.294 0.000 1.029 32 E HN 0.912 nan 8.360 nan 0.000 0.419 33 K N 1.003 121.386 120.400 -0.028 0.000 2.354 33 K HA 0.446 4.766 4.320 -0.000 0.000 0.194 33 K C 0.865 177.545 176.600 0.133 0.000 1.045 33 K CA 0.958 57.301 56.287 0.094 0.000 1.026 33 K CB -0.339 32.206 32.500 0.075 0.000 0.866 33 K HN 1.247 nan 8.250 nan 0.000 0.530 34 V N -1.048 118.857 119.914 -0.015 0.000 2.459 34 V HA 0.823 4.943 4.120 -0.000 0.000 0.295 34 V C -1.017 175.024 176.094 -0.088 0.000 1.029 34 V CA -1.429 60.904 62.300 0.055 0.000 0.874 34 V CB 0.427 32.276 31.823 0.042 0.000 0.985 34 V HN 0.272 nan 8.190 nan 0.000 0.438 35 Y N 1.999 122.347 120.300 0.080 0.000 2.536 35 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 35 Y C 0.100 176.057 175.900 0.095 0.000 1.000 35 Y CA -1.183 56.965 58.100 0.079 0.000 1.051 35 Y CB 2.409 40.918 38.460 0.081 0.000 1.259 35 Y HN 0.546 nan 8.280 nan 0.000 0.468 36 V N 2.255 122.308 119.914 0.232 0.000 2.368 36 V HA 0.082 4.202 4.120 -0.000 0.000 0.266 36 V C 0.835 177.034 176.094 0.174 0.000 1.045 36 V CA 0.101 62.501 62.300 0.166 0.000 0.899 36 V CB 0.397 32.276 31.823 0.094 0.000 1.006 36 V HN 1.103 nan 8.190 nan 0.000 0.470 37 T N 1.238 115.906 114.554 0.189 0.000 2.737 37 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 37 T C 0.510 175.236 174.700 0.043 0.000 1.038 37 T CA 1.305 63.485 62.100 0.134 0.000 1.144 37 T CB -0.010 68.974 68.868 0.192 0.000 0.866 37 T HN 0.763 nan 8.240 nan 0.000 0.434 38 D N -0.949 119.494 120.400 0.072 0.000 2.759 38 D HA 0.446 5.086 4.640 -0.000 0.000 0.321 38 D C 1.282 177.631 176.300 0.082 0.000 1.267 38 D CA 0.122 54.158 54.000 0.060 0.000 0.933 38 D CB 0.778 41.606 40.800 0.047 0.000 1.431 38 D HN 0.184 nan 8.370 nan 0.000 0.504 39 E N -0.288 119.967 120.200 0.092 0.000 2.113 39 E HA -0.237 4.113 4.350 -0.000 0.000 0.210 39 E C 0.906 177.441 176.600 -0.109 0.000 1.040 39 E CA 2.101 58.521 56.400 0.033 0.000 0.847 39 E CB -1.203 28.628 29.700 0.220 0.000 0.755 39 E HN 0.552 nan 8.360 nan 0.000 0.459 40 Y N 0.181 120.535 120.300 0.089 0.000 2.774 40 Y HA 0.463 5.013 4.550 -0.000 0.000 0.305 40 Y C 0.366 176.358 175.900 0.153 0.000 1.067 40 Y CA 0.249 58.419 58.100 0.116 0.000 1.304 40 Y CB 0.487 39.032 38.460 0.142 0.000 1.209 40 Y HN 0.384 nan 8.280 nan 0.000 0.543 41 S N -0.564 115.278 115.700 0.236 0.000 2.586 41 S HA 0.919 5.389 4.470 -0.000 0.000 0.277 41 S C -1.086 173.657 174.600 0.238 0.000 1.131 41 S CA -0.443 57.924 58.200 0.278 0.000 0.848 41 S CB 1.368 64.813 63.200 0.407 0.000 1.091 41 S HN 0.366 nan 8.310 nan 0.000 0.453 42 A N 0.594 123.575 122.820 0.268 0.000 2.602 42 A HA 1.063 5.383 4.320 -0.000 0.000 0.290 42 A C -0.784 176.964 177.584 0.273 0.000 1.114 42 A CA -0.519 51.669 52.037 0.251 0.000 0.683 42 A CB 0.833 19.945 19.000 0.187 0.000 1.281 42 A HN 2.437 nan 8.150 nan 0.000 0.416 43 A N -0.703 122.272 122.820 0.258 0.000 2.594 43 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 43 A C -0.222 177.487 177.584 0.207 0.000 1.071 43 A CA -0.019 52.148 52.037 0.217 0.000 0.685 43 A CB 1.408 20.508 19.000 0.166 0.000 1.285 43 A HN 2.283 nan 8.150 nan 0.000 0.405 44 G N 0.107 109.009 108.800 0.170 0.000 2.452 44 G HA2 0.676 4.636 3.960 -0.000 0.000 0.324 44 G HA3 0.676 4.636 3.960 -0.000 0.000 0.324 44 G C -0.957 174.017 174.900 0.123 0.000 1.214 44 G CA -0.471 44.725 45.100 0.162 0.000 0.947 44 G HN 1.206 nan 8.290 nan 0.000 0.478 45 I N 0.056 120.694 120.570 0.114 0.000 2.418 45 I HA 0.771 4.941 4.170 -0.000 0.000 0.287 45 I C 0.142 176.298 176.117 0.064 0.000 1.008 45 I CA -2.241 59.097 61.300 0.064 0.000 1.104 45 I CB 1.463 39.476 38.000 0.022 0.000 1.264 45 I HN 0.563 nan 8.210 nan 0.000 0.438 46 A N 4.014 126.866 122.820 0.053 0.000 2.324 46 A HA 1.051 5.371 4.320 -0.000 0.000 0.330 46 A C 0.348 177.951 177.584 0.032 0.000 1.165 46 A CA 0.152 52.216 52.037 0.045 0.000 0.813 46 A CB 0.687 19.715 19.000 0.046 0.000 1.197 46 A HN 1.861 nan 8.150 nan 0.000 0.484 47 G N -0.271 108.545 108.800 0.027 0.000 2.325 47 G HA2 0.337 4.297 3.960 -0.000 0.000 0.285 47 G HA3 0.337 4.297 3.960 -0.000 0.000 0.285 47 G C -0.374 174.536 174.900 0.017 0.000 1.303 47 G CA -0.291 44.820 45.100 0.019 0.000 0.970 47 G HN 1.128 nan 8.290 nan 0.000 0.490 48 T N 1.765 116.326 114.554 0.011 0.000 2.704 48 T HA 0.373 4.723 4.350 -0.000 0.000 0.271 48 T C 1.890 176.597 174.700 0.013 0.000 1.000 48 T CA 1.179 63.285 62.100 0.010 0.000 1.216 48 T CB 0.898 69.770 68.868 0.006 0.000 0.961 48 T HN 1.691 nan 8.240 nan 0.000 0.515 49 A N 4.619 127.451 122.820 0.020 0.000 1.903 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 49 A C 2.536 180.132 177.584 0.020 0.000 1.191 49 A CA 2.088 54.142 52.037 0.029 0.000 0.638 49 A CB -1.332 17.689 19.000 0.035 0.000 0.823 49 A HN 0.901 nan 8.150 nan 0.000 0.451 50 G N 0.053 108.861 108.800 0.014 0.000 2.480 50 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 50 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 50 G C 1.385 176.285 174.900 0.000 0.000 1.200 50 G CA 1.231 46.336 45.100 0.009 0.000 0.782 50 G HN 0.386 nan 8.290 nan 0.000 0.554 51 I N 1.872 122.441 120.570 -0.002 0.000 2.315 51 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 51 I C 3.204 179.308 176.117 -0.021 0.000 1.117 51 I CA 1.126 62.419 61.300 -0.011 0.000 1.404 51 I CB -1.348 36.645 38.000 -0.011 0.000 1.071 51 I HN 0.266 nan 8.210 nan 0.000 0.419 52 A N 0.917 123.728 122.820 -0.015 0.000 1.969 52 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 52 A C 2.213 179.765 177.584 -0.053 0.000 1.169 52 A CA 0.957 52.979 52.037 -0.025 0.000 0.635 52 A CB -0.349 18.654 19.000 0.004 0.000 0.810 52 A HN 0.203 nan 8.150 nan 0.000 0.445 53 I N 0.050 120.592 120.570 -0.047 0.000 2.094 53 I HA -0.162 4.008 4.170 -0.000 0.000 0.234 53 I C 3.035 179.083 176.117 -0.114 0.000 1.063 53 I CA 1.716 62.953 61.300 -0.103 0.000 1.328 53 I CB -1.793 36.183 38.000 -0.040 0.000 1.058 53 I HN 0.539 nan 8.210 nan 0.000 0.400 54 E N 0.925 121.092 120.200 -0.055 0.000 2.114 54 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 54 E C 2.185 178.767 176.600 -0.029 0.000 1.008 54 E CA 2.045 58.426 56.400 -0.032 0.000 0.810 54 E CB -1.350 28.345 29.700 -0.008 0.000 0.739 54 E HN 0.463 nan 8.360 nan 0.000 0.456 55 L N -0.241 120.958 121.223 -0.040 0.000 2.046 55 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 55 L C 2.694 179.549 176.870 -0.025 0.000 1.077 55 L CA 2.095 56.914 54.840 -0.036 0.000 0.747 55 L CB -0.324 41.695 42.059 -0.067 0.000 0.896 55 L HN 0.266 nan 8.230 nan 0.000 0.432 56 V N 0.054 119.924 119.914 -0.074 0.000 2.453 56 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 56 V C 2.848 178.936 176.094 -0.010 0.000 1.048 56 V CA 1.839 64.115 62.300 -0.041 0.000 1.049 56 V CB -0.477 31.246 31.823 -0.166 0.000 0.672 56 V HN 0.634 nan 8.190 nan 0.000 0.457 57 R N -0.402 120.041 120.500 -0.095 0.000 2.081 57 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 57 R C 2.264 178.578 176.300 0.023 0.000 1.131 57 R CA 2.291 58.354 56.100 -0.060 0.000 0.960 57 R CB -0.446 29.812 30.300 -0.069 0.000 0.856 57 R HN 0.520 nan 8.270 nan 0.000 0.436 58 L N 0.384 121.647 121.223 0.068 0.000 2.005 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 58 L C 2.215 179.194 176.870 0.182 0.000 1.072 58 L CA 1.636 56.561 54.840 0.141 0.000 0.744 58 L CB -0.708 41.437 42.059 0.142 0.000 0.895 58 L HN 0.169 nan 8.230 nan 0.000 0.433 59 F N 0.604 120.556 119.950 0.002 0.000 2.120 59 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 59 F C 2.266 178.076 175.800 0.016 0.000 1.095 59 F CA 1.392 59.392 58.000 -0.001 0.000 1.249 59 F CB -0.935 38.042 39.000 -0.038 0.000 0.995 59 F HN 0.205 nan 8.300 nan 0.000 0.480 60 A N 0.046 122.871 122.820 0.009 0.000 1.859 60 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 60 A C 2.393 179.903 177.584 -0.123 0.000 1.198 60 A CA 2.621 54.597 52.037 -0.102 0.000 0.629 60 A CB -1.499 17.489 19.000 -0.019 0.000 0.830 60 A HN 0.260 nan 8.150 nan 0.000 0.446 61 V N 0.169 120.039 119.914 -0.074 0.000 2.287 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 61 V C 2.647 178.708 176.094 -0.054 0.000 1.053 61 V CA 2.281 64.503 62.300 -0.130 0.000 1.027 61 V CB -0.806 30.863 31.823 -0.256 0.000 0.646 61 V HN 0.581 nan 8.190 nan 0.000 0.447 62 E N 0.056 120.284 120.200 0.047 0.000 2.070 62 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 62 E C 2.196 178.825 176.600 0.048 0.000 1.004 62 E CA 1.684 58.158 56.400 0.123 0.000 0.805 62 E CB -0.256 29.518 29.700 0.123 0.000 0.744 62 E HN 0.562 nan 8.360 nan 0.000 0.451 63 L N 0.203 121.339 121.223 -0.145 0.000 1.994 63 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 63 L C 2.706 179.579 176.870 0.006 0.000 1.071 63 L CA 1.405 56.154 54.840 -0.151 0.000 0.745 63 L CB -0.516 41.337 42.059 -0.344 0.000 0.892 63 L HN 0.161 nan 8.230 nan 0.000 0.431 64 E N -0.706 119.484 120.200 -0.017 0.000 2.051 64 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 64 E C 2.280 178.911 176.600 0.051 0.000 0.991 64 E CA 1.096 57.501 56.400 0.008 0.000 0.799 64 E CB -0.050 29.630 29.700 -0.033 0.000 0.748 64 E HN 0.433 nan 8.360 nan 0.000 0.449 65 H N -0.376 118.672 119.070 -0.037 0.000 2.319 65 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 65 H C 1.982 177.346 175.328 0.060 0.000 1.092 65 H CA 1.995 58.033 56.048 -0.016 0.000 1.302 65 H CB -0.494 29.262 29.762 -0.010 0.000 1.373 65 H HN 0.322 nan 8.280 nan 0.000 0.497 66 Y N 1.556 121.959 120.300 0.172 0.000 2.241 66 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 66 Y C 2.725 178.625 175.900 0.001 0.000 1.166 66 Y CA 2.200 60.361 58.100 0.102 0.000 1.203 66 Y CB -0.129 38.378 38.460 0.079 0.000 0.977 66 Y HN 0.393 nan 8.280 nan 0.000 0.529 67 E N 0.153 120.451 120.200 0.163 0.000 2.005 67 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 67 E C 2.085 178.635 176.600 -0.084 0.000 0.987 67 E CA 1.226 57.664 56.400 0.063 0.000 0.814 67 E CB -0.114 29.632 29.700 0.077 0.000 0.772 67 E HN 0.390 nan 8.360 nan 0.000 0.453 68 K N 0.261 120.598 120.400 -0.104 0.000 2.242 68 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 68 K C 2.080 178.555 176.600 -0.209 0.000 1.045 68 K CA 1.219 57.415 56.287 -0.151 0.000 0.930 68 K CB -0.122 32.270 32.500 -0.180 0.000 0.726 68 K HN 0.320 nan 8.250 nan 0.000 0.462 69 I N 0.850 121.247 120.570 -0.287 0.000 2.296 69 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 69 I C 2.010 177.971 176.117 -0.260 0.000 1.087 69 I CA 1.046 62.174 61.300 -0.287 0.000 1.393 69 I CB -0.703 37.105 38.000 -0.319 0.000 1.093 69 I HN 0.105 nan 8.210 nan 0.000 0.421 70 E N 0.603 120.581 120.200 -0.369 0.000 2.358 70 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 70 E C 1.806 178.304 176.600 -0.169 0.000 1.010 70 E CA 0.861 57.058 56.400 -0.338 0.000 0.856 70 E CB 0.048 29.375 29.700 -0.622 0.000 0.795 70 E HN 0.597 nan 8.360 nan 0.000 0.504 71 G N 0.675 109.396 108.800 -0.131 0.000 2.417 71 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.233 71 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.233 71 G C 0.656 175.541 174.900 -0.025 0.000 1.103 71 G CA 0.626 45.685 45.100 -0.068 0.000 0.647 71 G HN 0.373 nan 8.290 nan 0.000 0.512 72 V N -1.013 118.899 119.914 -0.005 0.000 3.193 72 V HA 0.972 5.092 4.120 -0.000 0.000 0.320 72 V C -2.208 173.965 176.094 0.132 0.000 1.112 72 V CA -1.503 60.828 62.300 0.052 0.000 1.026 72 V CB 2.140 33.999 31.823 0.061 0.000 1.128 72 V HN 0.348 nan 8.190 nan 0.000 0.452 73 P HA 0.471 nan 4.420 nan 0.000 0.286 73 P C -0.823 176.574 177.300 0.161 0.000 1.292 73 P CA -0.872 62.332 63.100 0.173 0.000 0.842 73 P CB 1.631 33.391 31.700 0.100 0.000 1.207 74 L N 0.120 121.356 121.223 0.023 0.000 2.418 74 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 74 L C 1.204 178.053 176.870 -0.034 0.000 1.143 74 L CA -0.196 54.555 54.840 -0.148 0.000 0.809 74 L CB 0.310 42.146 42.059 -0.372 0.000 1.124 74 L HN 0.405 nan 8.230 nan 0.000 0.456 75 T N 0.947 115.482 114.554 -0.033 0.000 2.663 75 T HA -0.115 4.235 4.350 -0.000 0.000 0.325 75 T C 0.731 175.474 174.700 0.072 0.000 1.059 75 T CA 0.023 62.140 62.100 0.027 0.000 1.039 75 T CB 0.380 69.255 68.868 0.012 0.000 0.996 75 T HN 0.456 nan 8.240 nan 0.000 0.539 76 F N 1.015 120.959 119.950 -0.011 0.000 2.098 76 F HA 0.010 4.537 4.527 -0.000 0.000 0.294 76 F C 1.887 177.704 175.800 0.029 0.000 1.107 76 F CA 1.311 59.325 58.000 0.022 0.000 1.234 76 F CB -0.616 38.394 39.000 0.017 0.000 1.002 76 F HN 0.528 nan 8.300 nan 0.000 0.472 77 D N 0.061 120.460 120.400 -0.000 0.000 2.357 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 77 D C 2.282 178.509 176.300 -0.123 0.000 0.973 77 D CA 1.257 55.200 54.000 -0.095 0.000 0.912 77 D CB -0.557 40.239 40.800 -0.007 0.000 0.900 77 D HN 0.483 nan 8.370 nan 0.000 0.501 78 G N 0.470 109.203 108.800 -0.112 0.000 2.471 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 78 G C 1.419 176.254 174.900 -0.108 0.000 1.194 78 G CA 0.103 45.132 45.100 -0.118 0.000 0.816 78 G HN 0.177 nan 8.290 nan 0.000 0.545 79 K N 0.908 121.239 120.400 -0.115 0.000 2.107 79 K HA -0.141 4.179 4.320 -0.000 0.000 0.211 79 K C 2.777 179.449 176.600 0.121 0.000 1.049 79 K CA 1.427 57.719 56.287 0.009 0.000 0.927 79 K CB -0.265 32.235 32.500 -0.000 0.000 0.714 79 K HN 0.278 nan 8.250 nan 0.000 0.452 80 A N 1.661 124.389 122.820 -0.154 0.000 1.872 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 80 A C 2.060 179.652 177.584 0.012 0.000 1.187 80 A CA 1.356 53.340 52.037 -0.087 0.000 0.614 80 A CB -0.567 18.282 19.000 -0.250 0.000 0.826 80 A HN 0.261 nan 8.150 nan 0.000 0.442 81 N N -0.362 118.317 118.700 -0.036 0.000 2.205 81 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 81 N C 1.914 177.430 175.510 0.010 0.000 1.015 81 N CA 0.956 53.998 53.050 -0.015 0.000 0.862 81 N CB -0.255 38.209 38.487 -0.039 0.000 0.986 81 N HN 0.300 nan 8.380 nan 0.000 0.429 82 R N 0.903 121.428 120.500 0.043 0.000 2.062 82 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 82 R C 2.224 178.551 176.300 0.046 0.000 1.136 82 R CA 0.260 56.414 56.100 0.089 0.000 0.948 82 R CB -1.167 29.241 30.300 0.178 0.000 0.845 82 R HN 0.313 nan 8.270 nan 0.000 0.430 83 L N 0.744 121.950 121.223 -0.029 0.000 2.081 83 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 83 L C 2.204 178.798 176.870 -0.461 0.000 1.080 83 L CA 1.926 56.429 54.840 -0.561 0.000 0.754 83 L CB -0.541 40.856 42.059 -1.103 0.000 0.893 83 L HN 0.171 nan 8.230 nan 0.000 0.433 84 A N -1.510 121.185 122.820 -0.209 0.000 1.930 84 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 84 A C 2.467 180.007 177.584 -0.072 0.000 1.175 84 A CA 1.837 53.838 52.037 -0.059 0.000 0.627 84 A CB -0.639 18.482 19.000 0.202 0.000 0.815 84 A HN 0.485 nan 8.150 nan 0.000 0.443 85 S N -0.987 114.682 115.700 -0.053 0.000 2.383 85 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 85 S C 2.066 176.634 174.600 -0.053 0.000 1.026 85 S CA 1.604 59.782 58.200 -0.036 0.000 0.981 85 S CB -0.405 62.786 63.200 -0.014 0.000 0.818 85 S HN 0.556 nan 8.310 nan 0.000 0.472 86 M N 0.252 119.804 119.600 -0.080 0.000 2.229 86 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 86 M C 2.018 178.254 176.300 -0.108 0.000 1.063 86 M CA 1.033 56.285 55.300 -0.080 0.000 1.114 86 M CB -0.311 32.242 32.600 -0.078 0.000 1.387 86 M HN 0.220 nan 8.290 nan 0.000 0.420 87 V N -0.001 119.817 119.914 -0.160 0.000 2.307 87 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 87 V C 2.304 178.362 176.094 -0.062 0.000 1.045 87 V CA 1.862 64.082 62.300 -0.135 0.000 1.024 87 V CB -0.709 31.008 31.823 -0.176 0.000 0.651 87 V HN 0.466 nan 8.190 nan 0.000 0.449 88 R N 0.353 120.827 120.500 -0.043 0.000 2.170 88 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 88 R C 2.170 178.456 176.300 -0.024 0.000 1.145 88 R CA 1.648 57.737 56.100 -0.019 0.000 0.984 88 R CB -0.627 29.664 30.300 -0.014 0.000 0.869 88 R HN 0.555 nan 8.270 nan 0.000 0.455 89 G N -0.190 108.589 108.800 -0.034 0.000 2.443 89 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 89 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 89 G C 1.188 176.071 174.900 -0.028 0.000 1.131 89 G CA 0.718 45.799 45.100 -0.031 0.000 0.775 89 G HN 0.435 nan 8.290 nan 0.000 0.547 90 N N 0.110 118.791 118.700 -0.032 0.000 2.398 90 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 90 N C 1.938 177.438 175.510 -0.016 0.000 1.122 90 N CA -0.173 52.861 53.050 -0.026 0.000 0.866 90 N CB -0.152 38.315 38.487 -0.033 0.000 0.970 90 N HN 0.120 nan 8.380 nan 0.000 0.462 91 L N 0.078 121.293 121.223 -0.013 0.000 2.137 91 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 91 L C 1.746 178.613 176.870 -0.004 0.000 1.085 91 L CA 2.158 56.995 54.840 -0.004 0.000 0.760 91 L CB -1.466 40.593 42.059 -0.001 0.000 0.893 91 L HN 0.375 nan 8.230 nan 0.000 0.434 92 G N -0.702 108.093 108.800 -0.008 0.000 2.433 92 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 92 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 92 G C 1.670 176.567 174.900 -0.006 0.000 1.186 92 G CA 1.069 46.164 45.100 -0.008 0.000 0.779 92 G HN 0.595 nan 8.290 nan 0.000 0.543 93 A N 0.965 123.781 122.820 -0.008 0.000 2.019 93 A HA 0.286 4.606 4.320 -0.000 0.000 0.219 93 A C 2.768 180.350 177.584 -0.003 0.000 1.164 93 A CA 2.144 54.178 52.037 -0.006 0.000 0.644 93 A CB -0.653 18.342 19.000 -0.009 0.000 0.805 93 A HN 0.780 nan 8.150 nan 0.000 0.449 94 A N -0.185 122.634 122.820 -0.003 0.000 1.845 94 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 94 A C 2.043 179.629 177.584 0.003 0.000 1.195 94 A CA 1.694 53.732 52.037 0.002 0.000 0.616 94 A CB -0.572 18.431 19.000 0.005 0.000 0.832 94 A HN 0.490 nan 8.150 nan 0.000 0.443 95 M N -0.398 119.204 119.600 0.003 0.000 2.800 95 M HA -0.075 4.405 4.480 -0.000 0.000 0.235 95 M C 0.865 177.166 176.300 0.001 0.000 1.057 95 M CA 0.805 56.107 55.300 0.003 0.000 1.066 95 M CB -0.127 32.475 32.600 0.002 0.000 1.558 95 M HN 0.471 nan 8.290 nan 0.000 0.551 96 Q N -1.279 118.521 119.800 0.001 0.000 2.110 96 Q HA 0.225 4.565 4.340 -0.000 0.000 0.232 96 Q C 1.027 177.027 176.000 0.001 0.000 0.810 96 Q CA 0.248 56.051 55.803 0.000 0.000 1.083 96 Q CB 1.343 30.080 28.738 -0.001 0.000 1.193 96 Q HN 0.651 nan 8.270 nan 0.000 0.471 97 G N 0.974 109.775 108.800 0.002 0.000 2.420 97 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 97 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 97 G C 0.460 175.362 174.900 0.003 0.000 1.117 97 G CA -0.194 44.908 45.100 0.003 0.000 0.657 97 G HN 0.312 nan 8.290 nan 0.000 0.512 98 L N 2.389 123.613 121.223 0.002 0.000 2.858 98 L HA 0.551 4.891 4.340 -0.000 0.000 0.243 98 L C 1.355 178.225 176.870 0.000 0.000 1.416 98 L CA 0.184 55.024 54.840 0.001 0.000 1.182 98 L CB -0.641 41.417 42.059 -0.001 0.000 1.564 98 L HN 0.565 nan 8.230 nan 0.000 0.436 99 A N 0.914 123.736 122.820 0.003 0.000 2.304 99 A HA 0.716 5.036 4.320 -0.000 0.000 0.271 99 A C -0.050 177.536 177.584 0.004 0.000 1.091 99 A CA -0.361 51.678 52.037 0.004 0.000 0.812 99 A CB 1.138 20.144 19.000 0.009 0.000 1.056 99 A HN 0.233 nan 8.150 nan 0.000 0.489 100 V N -1.014 118.900 119.914 0.000 0.000 2.932 100 V HA 0.796 4.916 4.120 -0.000 0.000 0.307 100 V C -0.926 175.167 176.094 -0.002 0.000 1.147 100 V CA -0.725 61.574 62.300 -0.002 0.000 0.951 100 V CB 1.200 33.013 31.823 -0.017 0.000 1.031 100 V HN 0.838 nan 8.190 nan 0.000 0.426 101 V N 4.377 124.299 119.914 0.015 0.000 2.686 101 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 101 V C -2.487 173.634 176.094 0.045 0.000 1.065 101 V CA -1.174 61.149 62.300 0.039 0.000 0.894 101 V CB 2.407 34.281 31.823 0.084 0.000 1.004 101 V HN 0.937 nan 8.190 nan 0.000 0.424 102 P HA 0.598 nan 4.420 nan 0.000 0.288 102 P C -1.471 175.947 177.300 0.198 0.000 1.297 102 P CA -0.804 62.318 63.100 0.036 0.000 0.864 102 P CB 2.779 34.383 31.700 -0.161 0.000 1.237 103 L N 1.279 122.615 121.223 0.188 0.000 2.441 103 L HA 0.424 4.764 4.340 -0.000 0.000 0.270 103 L C -1.136 175.874 176.870 0.233 0.000 0.973 103 L CA -1.060 53.927 54.840 0.245 0.000 0.842 103 L CB 1.742 43.930 42.059 0.215 0.000 1.239 103 L HN 0.260 nan 8.230 nan 0.000 0.406 104 L N 6.284 127.678 121.223 0.285 0.000 2.307 104 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 104 L C -0.653 176.433 176.870 0.360 0.000 1.023 104 L CA -0.280 54.741 54.840 0.301 0.000 0.810 104 L CB 1.860 44.102 42.059 0.304 0.000 1.231 104 L HN 0.364 nan 8.230 nan 0.000 0.423 105 V N 1.436 121.567 119.914 0.362 0.000 3.040 105 V HA 1.121 5.241 4.120 -0.000 0.000 0.312 105 V C -0.258 176.016 176.094 0.301 0.000 1.115 105 V CA -0.019 62.459 62.300 0.296 0.000 0.998 105 V CB 1.317 33.249 31.823 0.181 0.000 1.042 105 V HN 1.082 nan 8.190 nan 0.000 0.433 106 G N 0.134 108.941 108.800 0.012 0.000 2.411 106 G HA2 0.415 4.375 3.960 -0.000 0.000 0.295 106 G HA3 0.415 4.375 3.960 -0.000 0.000 0.295 106 G C -2.392 172.352 174.900 -0.259 0.000 1.542 106 G CA -0.686 44.380 45.100 -0.056 0.000 0.814 106 G HN 1.315 nan 8.290 nan 0.000 0.557 107 Y N 1.846 122.065 120.300 -0.134 0.000 2.595 107 Y HA 0.411 4.961 4.550 -0.000 0.000 0.347 107 Y C 0.422 176.243 175.900 -0.132 0.000 1.025 107 Y CA -0.855 57.185 58.100 -0.100 0.000 1.295 107 Y CB 0.921 39.438 38.460 0.097 0.000 1.147 107 Y HN 0.431 nan 8.280 nan 0.000 0.515 108 D N 5.717 125.796 120.400 -0.535 0.000 2.380 108 D HA -0.041 4.599 4.640 -0.000 0.000 0.270 108 D C 0.760 176.833 176.300 -0.379 0.000 1.363 108 D CA 0.355 54.123 54.000 -0.387 0.000 1.057 108 D CB 0.431 41.030 40.800 -0.336 0.000 1.096 108 D HN 0.610 nan 8.370 nan 0.000 0.524 109 L N 2.654 123.745 121.223 -0.220 0.000 2.447 109 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 109 L C 1.597 178.380 176.870 -0.145 0.000 1.148 109 L CA 1.300 56.029 54.840 -0.185 0.000 0.808 109 L CB -0.252 41.678 42.059 -0.215 0.000 0.928 109 L HN 0.425 nan 8.230 nan 0.000 0.448 110 D N -0.841 119.484 120.400 -0.125 0.000 2.402 110 D HA 0.216 4.856 4.640 -0.000 0.000 0.216 110 D C 0.682 176.928 176.300 -0.091 0.000 1.128 110 D CA 0.134 54.085 54.000 -0.081 0.000 0.833 110 D CB 0.637 41.415 40.800 -0.037 0.000 0.971 110 D HN 0.219 nan 8.370 nan 0.000 0.503 111 A N 0.758 123.488 122.820 -0.150 0.000 2.401 111 A HA 0.401 4.721 4.320 -0.000 0.000 0.259 111 A C 1.263 178.782 177.584 -0.108 0.000 1.103 111 A CA 0.398 52.349 52.037 -0.143 0.000 0.789 111 A CB 0.431 19.297 19.000 -0.222 0.000 1.035 111 A HN 0.245 nan 8.150 nan 0.000 0.491 112 D N 1.409 121.765 120.400 -0.073 0.000 2.088 112 D HA 0.114 4.754 4.640 -0.000 0.000 0.191 112 D C 0.900 177.171 176.300 -0.048 0.000 0.992 112 D CA 1.700 55.671 54.000 -0.049 0.000 0.831 112 D CB -1.001 39.778 40.800 -0.035 0.000 0.973 112 D HN 1.038 nan 8.370 nan 0.000 0.447 113 D N -0.381 119.989 120.400 -0.050 0.000 2.422 113 D HA 0.511 5.151 4.640 -0.000 0.000 0.227 113 D C 0.906 177.174 176.300 -0.054 0.000 1.190 113 D CA 0.613 54.591 54.000 -0.037 0.000 0.905 113 D CB -0.569 40.215 40.800 -0.026 0.000 1.034 113 D HN 0.699 nan 8.370 nan 0.000 0.507 114 E N 0.051 120.229 120.200 -0.036 0.000 2.526 114 E HA 0.161 4.511 4.350 -0.000 0.000 0.206 114 E C 2.087 178.710 176.600 0.038 0.000 1.139 114 E CA 1.302 57.687 56.400 -0.024 0.000 0.913 114 E CB -1.109 28.633 29.700 0.069 0.000 0.868 114 E HN 0.831 nan 8.360 nan 0.000 0.564 115 S N -0.131 115.576 115.700 0.012 0.000 2.356 115 S HA 0.278 4.748 4.470 -0.000 0.000 0.219 115 S C 2.232 176.838 174.600 0.010 0.000 1.036 115 S CA 1.232 59.452 58.200 0.032 0.000 0.965 115 S CB -0.066 63.148 63.200 0.024 0.000 0.864 115 S HN 0.790 nan 8.310 nan 0.000 0.471 116 R N 1.034 121.515 120.500 -0.031 0.000 2.702 116 R HA 0.779 5.119 4.340 -0.000 0.000 0.314 116 R C 1.470 177.695 176.300 -0.125 0.000 1.152 116 R CA 0.644 56.711 56.100 -0.056 0.000 1.097 116 R CB -1.482 28.794 30.300 -0.040 0.000 1.343 116 R HN 0.683 nan 8.270 nan 0.000 0.575 117 A N -0.088 122.621 122.820 -0.185 0.000 2.209 117 A HA 0.282 4.602 4.320 -0.000 0.000 0.212 117 A C 1.514 178.856 177.584 -0.404 0.000 1.158 117 A CA 0.762 52.553 52.037 -0.410 0.000 0.742 117 A CB -0.153 18.347 19.000 -0.833 0.000 0.790 117 A HN 0.702 nan 8.150 nan 0.000 0.472 118 G N -0.195 108.479 108.800 -0.210 0.000 2.390 118 G HA2 0.522 4.482 3.960 -0.000 0.000 0.270 118 G HA3 0.522 4.482 3.960 -0.000 0.000 0.270 118 G C -0.166 174.610 174.900 -0.206 0.000 1.211 118 G CA -0.557 44.434 45.100 -0.182 0.000 0.842 118 G HN 0.438 nan 8.290 nan 0.000 0.519 119 R N 0.720 121.062 120.500 -0.264 0.000 2.807 119 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 119 R C -0.901 175.389 176.300 -0.017 0.000 0.979 119 R CA -0.816 55.173 56.100 -0.184 0.000 0.928 119 R CB 2.523 32.636 30.300 -0.311 0.000 1.191 119 R HN 0.415 nan 8.270 nan 0.000 0.471 120 I N 1.975 122.585 120.570 0.067 0.000 2.478 120 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 120 I C -0.897 175.281 176.117 0.102 0.000 1.042 120 I CA -0.980 60.391 61.300 0.117 0.000 1.067 120 I CB 2.191 40.237 38.000 0.077 0.000 1.233 120 I HN 0.183 nan 8.210 nan 0.000 0.431 121 V N 4.805 124.805 119.914 0.143 0.000 2.495 121 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 121 V C 0.063 176.122 176.094 -0.059 0.000 1.031 121 V CA -0.485 61.811 62.300 -0.007 0.000 0.871 121 V CB 1.967 33.776 31.823 -0.024 0.000 0.988 121 V HN 0.862 nan 8.190 nan 0.000 0.432 122 S N 3.752 119.327 115.700 -0.208 0.000 2.621 122 S HA 0.867 5.337 4.470 -0.000 0.000 0.302 122 S C -1.257 173.195 174.600 -0.246 0.000 1.093 122 S CA -0.661 57.485 58.200 -0.089 0.000 1.017 122 S CB 1.710 64.807 63.200 -0.171 0.000 1.077 122 S HN 0.448 nan 8.310 nan 0.000 0.517 123 Y N -0.294 120.097 120.300 0.153 0.000 2.633 123 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 123 Y C 0.361 176.377 175.900 0.195 0.000 1.045 123 Y CA -0.864 57.338 58.100 0.169 0.000 1.098 123 Y CB 1.205 39.690 38.460 0.041 0.000 1.296 123 Y HN 0.651 nan 8.280 nan 0.000 0.494 124 D N -1.072 119.554 120.400 0.378 0.000 2.530 124 D HA 0.408 5.048 4.640 -0.000 0.000 0.282 124 D C 0.503 176.906 176.300 0.171 0.000 1.204 124 D CA -0.050 54.106 54.000 0.260 0.000 1.093 124 D CB 1.153 42.106 40.800 0.256 0.000 1.154 124 D HN 0.245 nan 8.370 nan 0.000 0.593 125 V N -0.450 119.531 119.914 0.112 0.000 3.484 125 V HA 0.023 4.143 4.120 -0.000 0.000 0.252 125 V C 1.648 177.774 176.094 0.053 0.000 1.282 125 V CA 0.342 62.682 62.300 0.067 0.000 1.104 125 V CB 0.486 32.338 31.823 0.048 0.000 0.868 125 V HN 0.457 nan 8.190 nan 0.000 0.457 126 V N -0.584 119.368 119.914 0.065 0.000 3.633 126 V HA 0.596 4.716 4.120 -0.000 0.000 0.283 126 V C 1.234 177.357 176.094 0.047 0.000 1.305 126 V CA 0.780 63.108 62.300 0.046 0.000 1.153 126 V CB -0.554 31.296 31.823 0.045 0.000 0.950 126 V HN 0.833 nan 8.190 nan 0.000 0.432 127 G N -0.435 108.411 108.800 0.076 0.000 2.171 127 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.238 127 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.238 127 G C 0.438 175.383 174.900 0.075 0.000 1.039 127 G CA -0.075 45.075 45.100 0.083 0.000 0.759 127 G HN 1.468 nan 8.290 nan 0.000 0.501 128 G N -0.867 107.977 108.800 0.072 0.000 2.444 128 G HA2 0.807 4.767 3.960 -0.000 0.000 0.268 128 G HA3 0.807 4.767 3.960 -0.000 0.000 0.268 128 G C 0.024 174.660 174.900 -0.439 0.000 1.203 128 G CA 0.609 45.588 45.100 -0.201 0.000 0.835 128 G HN 1.444 nan 8.290 nan 0.000 0.543 129 R N 0.749 120.799 120.500 -0.750 0.000 2.338 129 R HA 0.694 5.034 4.340 -0.000 0.000 0.317 129 R C -1.348 174.382 176.300 -0.951 0.000 0.968 129 R CA -0.711 54.916 56.100 -0.790 0.000 0.849 129 R CB 0.464 30.510 30.300 -0.424 0.000 1.128 129 R HN 0.709 nan 8.270 nan 0.000 0.448 130 Y N 0.473 120.517 120.300 -0.428 0.000 2.477 130 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 130 Y C 0.302 176.051 175.900 -0.252 0.000 0.981 130 Y CA -1.134 56.799 58.100 -0.277 0.000 1.033 130 Y CB 2.389 40.701 38.460 -0.248 0.000 1.245 130 Y HN 0.563 nan 8.280 nan 0.000 0.455 131 E N 1.632 121.826 120.200 -0.010 0.000 2.301 131 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 131 E C 0.741 177.295 176.600 -0.077 0.000 1.030 131 E CA 0.465 56.844 56.400 -0.034 0.000 0.852 131 E CB 1.548 31.239 29.700 -0.015 0.000 1.060 131 E HN 0.990 nan 8.360 nan 0.000 0.401 132 E N 3.220 123.367 120.200 -0.089 0.000 1.998 132 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 132 E C 0.785 177.324 176.600 -0.101 0.000 1.003 132 E CA 1.606 57.925 56.400 -0.135 0.000 0.829 132 E CB -0.504 29.151 29.700 -0.074 0.000 0.777 132 E HN 0.649 nan 8.360 nan 0.000 0.460 133 R N -1.973 118.494 120.500 -0.056 0.000 3.641 133 R HA -0.150 4.190 4.340 -0.000 0.000 0.286 133 R C 0.623 176.898 176.300 -0.042 0.000 1.153 133 R CA 0.427 56.503 56.100 -0.039 0.000 0.775 133 R CB -2.108 28.171 30.300 -0.035 0.000 1.215 133 R HN 0.905 nan 8.270 nan 0.000 0.474 134 A N -1.660 121.130 122.820 -0.050 0.000 2.699 134 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 134 A C 1.280 178.884 177.584 0.034 0.000 1.142 134 A CA 0.814 52.820 52.037 -0.052 0.000 1.008 134 A CB 0.703 19.591 19.000 -0.187 0.000 1.232 134 A HN 0.856 nan 8.150 nan 0.000 0.574 135 G N -0.832 108.006 108.800 0.063 0.000 2.245 135 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 135 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 135 G C 0.132 175.199 174.900 0.279 0.000 0.985 135 G CA 1.270 46.469 45.100 0.165 0.000 0.625 135 G HN 2.151 nan 8.290 nan 0.000 0.536 136 Y N -2.889 117.470 120.300 0.098 0.000 2.638 136 Y HA 0.841 5.391 4.550 -0.000 0.000 0.335 136 Y C -0.630 175.391 175.900 0.201 0.000 1.155 136 Y CA -1.071 57.105 58.100 0.126 0.000 1.046 136 Y CB 0.985 39.505 38.460 0.098 0.000 1.303 136 Y HN 0.578 nan 8.280 nan 0.000 0.460 137 H N 0.595 119.747 119.070 0.137 0.000 2.904 137 H HA 0.841 5.397 4.556 -0.000 0.000 0.290 137 H C -1.838 173.564 175.328 0.123 0.000 1.437 137 H CA -0.045 56.026 56.048 0.038 0.000 1.147 137 H CB 1.793 31.545 29.762 -0.017 0.000 1.824 137 H HN 1.291 nan 8.280 nan 0.000 0.505 138 A N 0.618 123.216 122.820 -0.369 0.000 2.601 138 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 138 A C -1.493 175.980 177.584 -0.185 0.000 1.075 138 A CA -0.046 51.910 52.037 -0.135 0.000 0.671 138 A CB 0.745 19.712 19.000 -0.055 0.000 1.277 138 A HN 1.280 nan 8.150 nan 0.000 0.417 139 V N -1.956 117.942 119.914 -0.026 0.000 3.049 139 V HA 1.031 5.151 4.120 -0.000 0.000 0.309 139 V C 0.177 176.279 176.094 0.014 0.000 1.148 139 V CA 0.123 62.427 62.300 0.006 0.000 0.990 139 V CB 0.947 32.817 31.823 0.078 0.000 1.039 139 V HN 2.972 nan 8.190 nan 0.000 0.430 140 G N 1.943 110.751 108.800 0.013 0.000 2.353 140 G HA2 0.196 4.156 3.960 -0.000 0.000 0.615 140 G HA3 0.196 4.156 3.960 -0.000 0.000 0.615 140 G C 0.367 175.269 174.900 0.003 0.000 1.280 140 G CA 0.325 45.433 45.100 0.013 0.000 1.000 140 G HN 1.958 nan 8.290 nan 0.000 0.516 141 S N -0.589 115.113 115.700 0.003 0.000 2.353 141 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 141 S C 2.309 176.907 174.600 -0.004 0.000 1.035 141 S CA 2.212 60.411 58.200 -0.000 0.000 1.025 141 S CB -0.474 62.726 63.200 -0.001 0.000 0.902 141 S HN 2.049 nan 8.310 nan 0.000 0.440 142 G N 1.426 110.224 108.800 -0.004 0.000 3.210 142 G HA2 0.204 4.164 3.960 -0.000 0.000 0.220 142 G HA3 0.204 4.164 3.960 -0.000 0.000 0.220 142 G C 1.300 176.198 174.900 -0.004 0.000 1.200 142 G CA 0.449 45.547 45.100 -0.003 0.000 0.834 142 G HN 0.622 nan 8.290 nan 0.000 0.524 143 S N 0.630 116.323 115.700 -0.012 0.000 2.356 143 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 143 S C 2.239 176.822 174.600 -0.028 0.000 1.032 143 S CA 0.785 58.967 58.200 -0.030 0.000 1.005 143 S CB -0.428 62.738 63.200 -0.056 0.000 0.867 143 S HN 0.281 nan 8.310 nan 0.000 0.449 144 L N 1.570 122.781 121.223 -0.020 0.000 2.079 144 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 144 L C 3.142 180.017 176.870 0.008 0.000 1.081 144 L CA 1.178 56.013 54.840 -0.009 0.000 0.752 144 L CB -0.954 41.102 42.059 -0.005 0.000 0.896 144 L HN 0.497 nan 8.230 nan 0.000 0.433 145 A N 0.177 123.002 122.820 0.009 0.000 1.825 145 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 145 A C 2.578 180.177 177.584 0.024 0.000 1.206 145 A CA 1.652 53.699 52.037 0.016 0.000 0.609 145 A CB -1.035 17.973 19.000 0.014 0.000 0.851 145 A HN 0.343 nan 8.150 nan 0.000 0.445 146 A N -0.462 122.372 122.820 0.024 0.000 1.892 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 146 A C 2.413 180.030 177.584 0.055 0.000 1.188 146 A CA 3.632 55.688 52.037 0.033 0.000 0.631 146 A CB -1.244 17.775 19.000 0.032 0.000 0.822 146 A HN 0.877 nan 8.150 nan 0.000 0.447 147 K N -0.643 119.802 120.400 0.075 0.000 2.113 147 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 147 K C 2.260 178.973 176.600 0.188 0.000 1.047 147 K CA 2.308 58.704 56.287 0.183 0.000 0.928 147 K CB -1.268 31.285 32.500 0.087 0.000 0.716 147 K HN 0.516 nan 8.250 nan 0.000 0.446 148 S N -0.153 115.600 115.700 0.088 0.000 2.387 148 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 148 S C 2.551 177.165 174.600 0.022 0.000 1.026 148 S CA 0.855 59.092 58.200 0.062 0.000 0.972 148 S CB -0.297 62.926 63.200 0.039 0.000 0.814 148 S HN 0.799 nan 8.310 nan 0.000 0.477 149 A N 1.918 124.742 122.820 0.006 0.000 1.883 149 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 149 A C 1.916 179.448 177.584 -0.087 0.000 1.186 149 A CA 1.248 53.271 52.037 -0.022 0.000 0.624 149 A CB -0.749 18.247 19.000 -0.006 0.000 0.822 149 A HN 0.380 nan 8.150 nan 0.000 0.444 150 L N 0.008 121.137 121.223 -0.156 0.000 2.127 150 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 150 L C 2.243 178.824 176.870 -0.481 0.000 1.089 150 L CA 2.037 56.624 54.840 -0.421 0.000 0.757 150 L CB -1.264 40.325 42.059 -0.784 0.000 0.899 150 L HN 0.493 nan 8.230 nan 0.000 0.434 151 K N -0.656 119.620 120.400 -0.207 0.000 2.360 151 K HA -0.184 4.136 4.320 -0.000 0.000 0.201 151 K C 1.651 178.232 176.600 -0.033 0.000 1.046 151 K CA 0.955 57.242 56.287 0.001 0.000 0.940 151 K CB 0.315 32.887 32.500 0.120 0.000 0.748 151 K HN 0.189 nan 8.250 nan 0.000 0.465 152 K N 0.041 120.400 120.400 -0.069 0.000 2.309 152 K HA 0.078 4.398 4.320 -0.000 0.000 0.210 152 K C 1.789 178.348 176.600 -0.069 0.000 1.114 152 K CA 0.610 56.869 56.287 -0.047 0.000 0.912 152 K CB -0.245 32.238 32.500 -0.029 0.000 1.198 152 K HN 0.240 nan 8.250 nan 0.000 0.471 153 I N -1.527 118.989 120.570 -0.091 0.000 3.620 153 I HA 0.120 4.290 4.170 -0.000 0.000 0.305 153 I C 0.032 176.083 176.117 -0.109 0.000 1.243 153 I CA -0.216 61.032 61.300 -0.086 0.000 1.196 153 I CB -0.904 37.052 38.000 -0.073 0.000 1.004 153 I HN -0.086 nan 8.210 nan 0.000 0.487 154 Y N 0.909 121.119 120.300 -0.150 0.000 2.462 154 Y HA 0.748 5.298 4.550 -0.000 0.000 0.346 154 Y C -0.265 175.596 175.900 -0.065 0.000 0.976 154 Y CA -0.852 57.162 58.100 -0.143 0.000 1.044 154 Y CB 1.234 39.510 38.460 -0.305 0.000 1.230 154 Y HN 0.395 nan 8.280 nan 0.000 0.455 155 S N 3.155 118.846 115.700 -0.015 0.000 2.541 155 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 155 S C -3.016 171.616 174.600 0.054 0.000 1.112 155 S CA -1.427 56.786 58.200 0.021 0.000 0.925 155 S CB 1.693 64.901 63.200 0.012 0.000 1.067 155 S HN 0.662 nan 8.310 nan 0.000 0.479 156 P HA 0.094 nan 4.420 nan 0.000 0.279 156 P C 0.181 177.535 177.300 0.090 0.000 1.343 156 P CA 0.994 64.146 63.100 0.086 0.000 0.940 156 P CB -0.551 31.191 31.700 0.069 0.000 1.231 157 D N -0.838 119.617 120.400 0.092 0.000 6.161 157 D HA 0.209 4.849 4.640 -0.000 0.000 0.164 157 D C 0.441 176.800 176.300 0.097 0.000 1.183 157 D CA 1.108 55.171 54.000 0.104 0.000 0.754 157 D CB -0.951 39.895 40.800 0.076 0.000 1.406 157 D HN 0.513 nan 8.370 nan 0.000 0.807 158 S N 0.601 116.378 115.700 0.130 0.000 2.705 158 S HA 0.612 5.082 4.470 -0.000 0.000 0.280 158 S C -0.861 173.750 174.600 0.019 0.000 1.174 158 S CA -0.759 57.477 58.200 0.060 0.000 0.823 158 S CB 1.487 64.704 63.200 0.029 0.000 1.162 158 S HN 0.451 nan 8.310 nan 0.000 0.487 159 D N 0.983 121.345 120.400 -0.064 0.000 2.354 159 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 159 D C 0.484 176.545 176.300 -0.399 0.000 1.250 159 D CA -0.049 53.867 54.000 -0.141 0.000 0.911 159 D CB 0.286 41.020 40.800 -0.111 0.000 1.163 159 D HN 0.738 nan 8.370 nan 0.000 0.456 160 E N -0.179 119.755 120.200 -0.444 0.000 2.419 160 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 160 E C 0.685 177.069 176.600 -0.359 0.000 1.040 160 E CA 0.068 56.033 56.400 -0.725 0.000 0.900 160 E CB 0.128 29.587 29.700 -0.402 0.000 1.054 160 E HN 0.530 nan 8.360 nan 0.000 0.462 161 E N -0.493 119.557 120.200 -0.250 0.000 2.354 161 E HA 0.024 4.374 4.350 -0.000 0.000 0.203 161 E C 1.813 178.335 176.600 -0.130 0.000 0.841 161 E CA 0.570 56.882 56.400 -0.147 0.000 1.046 161 E CB -0.502 29.137 29.700 -0.102 0.000 1.040 161 E HN 0.132 nan 8.360 nan 0.000 0.504 162 T N 0.599 115.069 114.554 -0.140 0.000 2.701 162 T HA 0.054 4.404 4.350 -0.000 0.000 0.263 162 T C 2.373 177.014 174.700 -0.098 0.000 1.040 162 T CA 1.929 63.970 62.100 -0.099 0.000 1.147 162 T CB -0.397 68.423 68.868 -0.080 0.000 0.865 162 T HN 0.540 nan 8.240 nan 0.000 0.426 163 A N 1.401 124.130 122.820 -0.151 0.000 1.902 163 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 163 A C 2.178 179.727 177.584 -0.058 0.000 1.181 163 A CA 1.161 53.146 52.037 -0.087 0.000 0.623 163 A CB -0.798 18.145 19.000 -0.095 0.000 0.818 163 A HN 0.406 nan 8.150 nan 0.000 0.443 164 L N -0.119 121.041 121.223 -0.104 0.000 2.265 164 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 164 L C 2.183 179.039 176.870 -0.023 0.000 1.117 164 L CA 2.221 57.033 54.840 -0.046 0.000 0.782 164 L CB -0.857 41.163 42.059 -0.066 0.000 0.914 164 L HN 0.494 nan 8.230 nan 0.000 0.441 165 R N 0.081 120.557 120.500 -0.040 0.000 2.055 165 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 165 R C 2.172 178.465 176.300 -0.012 0.000 1.135 165 R CA 1.571 57.656 56.100 -0.025 0.000 0.959 165 R CB -0.868 29.408 30.300 -0.041 0.000 0.854 165 R HN 0.281 nan 8.270 nan 0.000 0.431 166 A N 0.514 123.321 122.820 -0.023 0.000 2.019 166 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 166 A C 2.297 179.879 177.584 -0.003 0.000 1.164 166 A CA 1.636 53.658 52.037 -0.025 0.000 0.644 166 A CB -0.895 18.078 19.000 -0.044 0.000 0.805 166 A HN 0.559 nan 8.150 nan 0.000 0.449 167 A N 0.346 123.178 122.820 0.019 0.000 1.841 167 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 167 A C 1.904 179.524 177.584 0.060 0.000 1.195 167 A CA 1.445 53.509 52.037 0.045 0.000 0.611 167 A CB -0.521 18.513 19.000 0.058 0.000 0.835 167 A HN 0.377 nan 8.150 nan 0.000 0.443 168 I N 0.435 121.046 120.570 0.068 0.000 2.530 168 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 168 I C 2.766 178.976 176.117 0.156 0.000 1.179 168 I CA 1.780 63.147 61.300 0.112 0.000 1.440 168 I CB -1.936 36.133 38.000 0.115 0.000 1.087 168 I HN 0.619 nan 8.210 nan 0.000 0.440 169 E N 1.571 121.826 120.200 0.092 0.000 2.005 169 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 169 E C 2.247 178.909 176.600 0.105 0.000 0.987 169 E CA 1.643 58.089 56.400 0.077 0.000 0.814 169 E CB -1.063 28.641 29.700 0.008 0.000 0.772 169 E HN 0.627 nan 8.360 nan 0.000 0.453 170 S N 0.285 116.018 115.700 0.055 0.000 2.400 170 S HA -0.052 4.418 4.470 -0.000 0.000 0.232 170 S C 2.384 177.025 174.600 0.068 0.000 1.025 170 S CA 2.402 60.629 58.200 0.046 0.000 0.993 170 S CB -1.117 62.092 63.200 0.015 0.000 0.808 170 S HN 1.263 nan 8.310 nan 0.000 0.478 171 L N -0.624 120.645 121.223 0.078 0.000 2.275 171 L HA 0.256 4.596 4.340 -0.000 0.000 0.215 171 L C 2.458 179.354 176.870 0.043 0.000 1.119 171 L CA 1.816 56.688 54.840 0.054 0.000 0.790 171 L CB -2.043 40.049 42.059 0.054 0.000 0.919 171 L HN 0.540 nan 8.230 nan 0.000 0.443 172 Y N -0.182 120.119 120.300 0.002 0.000 2.301 172 Y HA -0.085 4.465 4.550 -0.000 0.000 0.295 172 Y C 2.613 178.510 175.900 -0.005 0.000 1.119 172 Y CA 1.257 59.356 58.100 -0.002 0.000 1.162 172 Y CB 0.342 38.801 38.460 -0.001 0.000 1.046 172 Y HN 0.412 nan 8.280 nan 0.000 0.538 173 D N -0.159 120.355 120.400 0.189 0.000 2.178 173 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 173 D C 2.139 178.472 176.300 0.056 0.000 0.974 173 D CA 1.207 55.271 54.000 0.107 0.000 0.841 173 D CB -0.346 40.495 40.800 0.069 0.000 0.953 173 D HN 0.417 nan 8.370 nan 0.000 0.478 174 A N 1.205 124.048 122.820 0.038 0.000 1.933 174 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 174 A C 2.309 179.889 177.584 -0.008 0.000 1.175 174 A CA 1.875 53.919 52.037 0.012 0.000 0.628 174 A CB -0.488 18.516 19.000 0.007 0.000 0.814 174 A HN 0.237 nan 8.150 nan 0.000 0.444 175 A N -0.519 122.282 122.820 -0.031 0.000 2.066 175 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 175 A C 1.692 179.257 177.584 -0.032 0.000 1.157 175 A CA 1.649 53.647 52.037 -0.065 0.000 0.670 175 A CB -0.401 18.502 19.000 -0.162 0.000 0.804 175 A HN 0.429 nan 8.150 nan 0.000 0.453 176 D N 0.696 121.101 120.400 0.010 0.000 2.084 176 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 176 D C 0.174 176.482 176.300 0.013 0.000 0.985 176 D CA 1.183 55.200 54.000 0.028 0.000 0.826 176 D CB -0.154 40.681 40.800 0.059 0.000 0.978 176 D HN 0.382 nan 8.370 nan 0.000 0.456 177 D N 0.486 120.893 120.400 0.012 0.000 2.894 177 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 177 D C -0.561 175.739 176.300 0.000 0.000 1.291 177 D CA 0.029 54.034 54.000 0.007 0.000 0.840 177 D CB 0.359 41.165 40.800 0.010 0.000 1.044 177 D HN 0.071 nan 8.370 nan 0.000 0.484 178 D N -0.041 120.355 120.400 -0.006 0.000 2.192 178 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 178 D C 0.998 177.288 176.300 -0.017 0.000 1.281 178 D CA -0.312 53.682 54.000 -0.009 0.000 0.895 178 D CB 0.627 41.422 40.800 -0.009 0.000 1.643 178 D HN -0.099 nan 8.370 nan 0.000 0.510 179 S N 1.975 117.667 115.700 -0.015 0.000 2.469 179 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 179 S C 1.893 176.480 174.600 -0.021 0.000 0.998 179 S CA 1.020 59.209 58.200 -0.019 0.000 0.957 179 S CB -0.025 63.167 63.200 -0.014 0.000 0.764 179 S HN 0.474 nan 8.310 nan 0.000 0.514 180 A N 1.088 123.898 122.820 -0.017 0.000 2.067 180 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 180 A C 1.993 179.565 177.584 -0.020 0.000 1.156 180 A CA 1.339 53.367 52.037 -0.015 0.000 0.683 180 A CB -0.735 18.260 19.000 -0.008 0.000 0.808 180 A HN 0.562 nan 8.150 nan 0.000 0.455 181 T N -1.296 113.242 114.554 -0.027 0.000 2.759 181 T HA 0.486 4.836 4.350 -0.000 0.000 0.181 181 T C 0.972 175.636 174.700 -0.060 0.000 0.682 181 T CA 0.703 62.781 62.100 -0.037 0.000 2.176 181 T CB -0.412 68.435 68.868 -0.035 0.000 2.720 181 T HN 1.389 nan 8.240 nan 0.000 0.380 182 G N 0.994 109.743 108.800 -0.086 0.000 2.970 182 G HA2 0.177 4.137 3.960 -0.000 0.000 0.249 182 G HA3 0.177 4.137 3.960 -0.000 0.000 0.249 182 G C 0.402 175.196 174.900 -0.177 0.000 1.113 182 G CA -0.043 44.983 45.100 -0.125 0.000 1.119 182 G HN 0.762 nan 8.290 nan 0.000 0.552 183 G N 1.101 109.757 108.800 -0.240 0.000 2.190 183 G HA2 0.386 4.346 3.960 -0.000 0.000 0.295 183 G HA3 0.386 4.346 3.960 -0.000 0.000 0.295 183 G C -1.431 173.249 174.900 -0.368 0.000 1.507 183 G CA 0.144 45.071 45.100 -0.289 0.000 1.034 183 G HN 0.545 nan 8.290 nan 0.000 0.483 184 P HA 0.321 nan 4.420 nan 0.000 0.260 184 P C -0.643 176.431 177.300 -0.377 0.000 1.185 184 P CA 1.172 64.071 63.100 -0.335 0.000 0.763 184 P CB 0.116 31.794 31.700 -0.036 0.000 0.776 185 D N 3.346 123.529 120.400 -0.361 0.000 2.464 185 D HA 0.228 4.868 4.640 -0.000 0.000 0.243 185 D C 1.250 177.365 176.300 -0.308 0.000 1.104 185 D CA -0.494 53.345 54.000 -0.267 0.000 0.883 185 D CB -0.042 40.625 40.800 -0.222 0.000 1.050 185 D HN 0.253 nan 8.370 nan 0.000 0.524 186 L N 0.552 121.689 121.223 -0.142 0.000 2.042 186 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 186 L C 2.925 179.769 176.870 -0.044 0.000 1.076 186 L CA 1.682 56.487 54.840 -0.059 0.000 0.749 186 L CB -0.578 41.522 42.059 0.068 0.000 0.893 186 L HN 0.484 nan 8.230 nan 0.000 0.432 187 T N -0.487 114.042 114.554 -0.041 0.000 2.746 187 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 187 T C 2.377 177.054 174.700 -0.038 0.000 1.039 187 T CA 1.974 64.059 62.100 -0.025 0.000 1.142 187 T CB -0.299 68.556 68.868 -0.021 0.000 0.866 187 T HN 0.525 nan 8.240 nan 0.000 0.444 188 R N 0.514 120.966 120.500 -0.080 0.000 2.210 188 R HA 0.486 4.826 4.340 -0.000 0.000 0.203 188 R C 1.973 178.226 176.300 -0.079 0.000 1.010 188 R CA 1.228 57.284 56.100 -0.074 0.000 1.008 188 R CB -1.008 29.239 30.300 -0.088 0.000 0.923 188 R HN 0.653 nan 8.270 nan 0.000 0.469 189 G N -2.075 106.627 108.800 -0.164 0.000 2.130 189 G HA2 0.172 4.132 3.960 -0.000 0.000 0.216 189 G HA3 0.172 4.132 3.960 -0.000 0.000 0.216 189 G C 0.366 175.127 174.900 -0.232 0.000 0.999 189 G CA 0.441 45.482 45.100 -0.100 0.000 0.686 189 G HN 1.502 nan 8.290 nan 0.000 0.515 190 I N 0.070 120.378 120.570 -0.437 0.000 2.291 190 I HA 0.799 4.969 4.170 -0.000 0.000 0.292 190 I C 0.080 175.906 176.117 -0.485 0.000 1.064 190 I CA -1.285 59.834 61.300 -0.302 0.000 1.269 190 I CB -0.538 37.339 38.000 -0.204 0.000 1.418 190 I HN 0.281 nan 8.210 nan 0.000 0.485 191 Y N 5.343 125.633 120.300 -0.017 0.000 2.429 191 Y HA 0.650 5.200 4.550 -0.000 0.000 0.342 191 Y C -1.903 173.987 175.900 -0.017 0.000 1.004 191 Y CA -2.918 55.175 58.100 -0.012 0.000 1.075 191 Y CB 1.208 39.669 38.460 0.001 0.000 1.214 191 Y HN 0.586 nan 8.280 nan 0.000 0.455 192 P HA -0.000 nan 4.420 nan 0.000 0.266 192 P C -0.470 176.870 177.300 0.067 0.000 1.186 192 P CA 0.226 63.366 63.100 0.067 0.000 0.767 192 P CB 0.477 32.219 31.700 0.071 0.000 0.820 193 T N 1.572 116.146 114.554 0.033 0.000 2.882 193 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 193 T C -0.096 174.616 174.700 0.020 0.000 0.992 193 T CA -0.091 62.017 62.100 0.013 0.000 1.076 193 T CB 0.904 69.757 68.868 -0.024 0.000 0.961 193 T HN 0.482 nan 8.240 nan 0.000 0.490 194 A N 2.086 124.915 122.820 0.015 0.000 2.527 194 A HA 0.915 5.235 4.320 -0.000 0.000 0.293 194 A C -1.441 176.158 177.584 0.025 0.000 1.117 194 A CA -0.663 51.392 52.037 0.029 0.000 0.723 194 A CB 1.696 20.715 19.000 0.033 0.000 1.313 194 A HN 0.670 nan 8.150 nan 0.000 0.411 195 V N 0.664 120.607 119.914 0.048 0.000 2.882 195 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 195 V C -0.554 175.589 176.094 0.082 0.000 1.273 195 V CA -0.118 62.212 62.300 0.051 0.000 0.949 195 V CB 2.327 34.180 31.823 0.050 0.000 1.071 195 V HN 1.341 nan 8.190 nan 0.000 0.432 196 T N 2.847 117.447 114.554 0.076 0.000 2.885 196 T HA 0.904 5.254 4.350 -0.000 0.000 0.285 196 T C -0.734 174.006 174.700 0.067 0.000 1.019 196 T CA -0.654 61.517 62.100 0.119 0.000 1.010 196 T CB 2.090 71.046 68.868 0.147 0.000 1.022 196 T HN 0.403 nan 8.240 nan 0.000 0.466 197 I N 1.322 121.931 120.570 0.064 0.000 2.608 197 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 197 I C 0.224 176.311 176.117 -0.050 0.000 1.049 197 I CA -0.626 60.673 61.300 -0.001 0.000 1.063 197 I CB 2.511 40.540 38.000 0.048 0.000 1.248 197 I HN 0.852 nan 8.210 nan 0.000 0.424 198 T N 1.996 116.437 114.554 -0.189 0.000 2.598 198 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 198 T C 0.665 174.848 174.700 -0.863 0.000 1.056 198 T CA 0.658 62.495 62.100 -0.438 0.000 1.088 198 T CB 1.163 69.889 68.868 -0.237 0.000 1.519 198 T HN 0.613 nan 8.240 nan 0.000 0.488 199 Q N -0.597 118.581 119.800 -1.038 0.000 2.500 199 Q HA 0.370 4.710 4.340 -0.000 0.000 0.213 199 Q C 1.884 177.830 176.000 -0.089 0.000 0.974 199 Q CA 1.951 57.341 55.803 -0.688 0.000 0.918 199 Q CB -0.877 27.657 28.738 -0.339 0.000 0.980 199 Q HN 0.835 nan 8.270 nan 0.000 0.505 200 A N -1.398 121.310 122.820 -0.187 0.000 2.169 200 A HA 0.606 4.926 4.320 -0.000 0.000 0.210 200 A C 1.467 178.857 177.584 -0.323 0.000 1.168 200 A CA 1.171 53.127 52.037 -0.134 0.000 0.813 200 A CB 0.155 19.087 19.000 -0.114 0.000 0.861 200 A HN 1.710 nan 8.150 nan 0.000 0.481 201 G N -1.966 106.512 108.800 -0.537 0.000 2.343 201 G HA2 0.492 4.452 3.960 -0.000 0.000 0.562 201 G HA3 0.492 4.452 3.960 -0.000 0.000 0.562 201 G C -0.346 174.331 174.900 -0.371 0.000 1.269 201 G CA -0.336 44.278 45.100 -0.811 0.000 1.011 201 G HN 1.426 nan 8.290 nan 0.000 0.498 202 A N -0.981 121.674 122.820 -0.275 0.000 2.301 202 A HA 0.869 5.189 4.320 -0.000 0.000 0.312 202 A C -0.100 177.436 177.584 -0.080 0.000 1.182 202 A CA -0.115 51.855 52.037 -0.112 0.000 0.826 202 A CB 1.436 20.413 19.000 -0.039 0.000 1.134 202 A HN 1.957 nan 8.150 nan 0.000 0.501 203 V N 1.147 121.035 119.914 -0.043 0.000 2.733 203 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 203 V C 0.390 176.477 176.094 -0.011 0.000 1.084 203 V CA -0.259 62.022 62.300 -0.031 0.000 0.905 203 V CB 0.897 32.697 31.823 -0.039 0.000 1.010 203 V HN 1.226 nan 8.190 nan 0.000 0.424 204 H N 2.461 121.524 119.070 -0.012 0.000 2.878 204 H HA 0.601 5.157 4.556 -0.000 0.000 0.290 204 H C 0.131 175.451 175.328 -0.014 0.000 1.065 204 H CA -0.326 55.715 56.048 -0.011 0.000 1.477 204 H CB 0.575 30.326 29.762 -0.020 0.000 1.484 204 H HN 0.676 nan 8.280 nan 0.000 0.504 205 V N 3.942 123.851 119.914 -0.009 0.000 2.788 205 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 205 V C 1.307 177.387 176.094 -0.023 0.000 1.069 205 V CA 0.489 62.780 62.300 -0.015 0.000 1.173 205 V CB 0.684 32.501 31.823 -0.009 0.000 0.925 205 V HN 1.157 nan 8.190 nan 0.000 0.492 206 S N 3.200 118.880 115.700 -0.032 0.000 2.579 206 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 206 S C 1.339 175.905 174.600 -0.056 0.000 1.345 206 S CA 0.109 58.285 58.200 -0.040 0.000 1.031 206 S CB 1.243 64.417 63.200 -0.043 0.000 0.892 206 S HN 0.979 nan 8.310 nan 0.000 0.529 207 E N 1.149 121.312 120.200 -0.060 0.000 2.204 207 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 207 E C 2.096 178.593 176.600 -0.173 0.000 0.990 207 E CA 1.884 58.229 56.400 -0.093 0.000 0.821 207 E CB -1.768 27.895 29.700 -0.061 0.000 0.750 207 E HN 1.007 nan 8.360 nan 0.000 0.477 208 E N 0.225 120.347 120.200 -0.130 0.000 2.033 208 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 208 E C 2.382 178.900 176.600 -0.136 0.000 0.979 208 E CA 1.454 57.770 56.400 -0.141 0.000 0.802 208 E CB -1.337 28.308 29.700 -0.091 0.000 0.763 208 E HN 0.525 nan 8.360 nan 0.000 0.449 209 T N 0.722 115.219 114.554 -0.095 0.000 2.946 209 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 209 T C 1.954 176.607 174.700 -0.080 0.000 1.104 209 T CA 1.611 63.666 62.100 -0.076 0.000 1.114 209 T CB -0.264 68.571 68.868 -0.055 0.000 0.867 209 T HN 0.526 nan 8.240 nan 0.000 0.513 210 T N 1.579 116.066 114.554 -0.111 0.000 2.904 210 T HA -0.033 4.317 4.350 -0.000 0.000 0.243 210 T C 2.564 177.169 174.700 -0.158 0.000 1.024 210 T CA 1.079 63.124 62.100 -0.090 0.000 1.158 210 T CB -0.371 68.464 68.868 -0.055 0.000 0.867 210 T HN 0.571 nan 8.240 nan 0.000 0.429 211 S N 2.367 117.792 115.700 -0.459 0.000 2.353 211 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 211 S C 2.225 176.709 174.600 -0.193 0.000 1.035 211 S CA 1.567 59.369 58.200 -0.663 0.000 1.025 211 S CB -1.062 61.398 63.200 -1.232 0.000 0.902 211 S HN 0.652 nan 8.310 nan 0.000 0.440 212 E N 1.028 121.131 120.200 -0.162 0.000 2.515 212 E HA 0.432 4.782 4.350 -0.000 0.000 0.201 212 E C 1.864 178.437 176.600 -0.045 0.000 1.071 212 E CA 0.955 57.309 56.400 -0.076 0.000 0.880 212 E CB -1.442 28.215 29.700 -0.073 0.000 0.828 212 E HN 0.936 nan 8.360 nan 0.000 0.540 213 L N -1.669 119.530 121.223 -0.039 0.000 2.467 213 L HA 0.776 5.116 4.340 -0.000 0.000 0.213 213 L C 2.820 179.706 176.870 0.025 0.000 1.053 213 L CA 1.325 56.157 54.840 -0.013 0.000 0.847 213 L CB -0.845 41.203 42.059 -0.017 0.000 1.075 213 L HN 0.578 nan 8.230 nan 0.000 0.479 214 A N 0.195 123.063 122.820 0.079 0.000 1.970 214 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 214 A C 2.638 180.288 177.584 0.109 0.000 1.170 214 A CA 1.859 53.990 52.037 0.157 0.000 0.645 214 A CB -0.688 18.511 19.000 0.332 0.000 0.816 214 A HN 0.838 nan 8.150 nan 0.000 0.447 215 R N -0.792 119.764 120.500 0.094 0.000 2.096 215 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 215 R C 2.509 178.813 176.300 0.006 0.000 1.127 215 R CA 2.407 58.543 56.100 0.060 0.000 0.968 215 R CB -1.735 28.595 30.300 0.050 0.000 0.861 215 R HN 0.726 nan 8.270 nan 0.000 0.440 216 R N 0.090 120.587 120.500 -0.005 0.000 2.075 216 R HA 0.167 4.507 4.340 -0.000 0.000 0.232 216 R C 2.886 179.157 176.300 -0.049 0.000 1.126 216 R CA 2.378 58.462 56.100 -0.025 0.000 0.963 216 R CB -1.863 28.423 30.300 -0.024 0.000 0.858 216 R HN 0.977 nan 8.270 nan 0.000 0.435 217 I N 0.293 120.829 120.570 -0.058 0.000 2.208 217 I HA 0.088 4.258 4.170 -0.000 0.000 0.245 217 I C 1.787 177.797 176.117 -0.179 0.000 1.097 217 I CA 1.349 62.583 61.300 -0.110 0.000 1.363 217 I CB -1.135 36.799 38.000 -0.109 0.000 1.051 217 I HN 0.248 nan 8.210 nan 0.000 0.413 218 V N 2.435 122.234 119.914 -0.192 0.000 2.442 218 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 218 V C 1.030 177.051 176.094 -0.122 0.000 0.989 218 V CA 0.160 62.335 62.300 -0.208 0.000 1.123 218 V CB -2.130 29.620 31.823 -0.122 0.000 1.008 218 V HN 2.136 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.744 122.820 -0.126 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 219 A CB 0.000 18.967 19.000 -0.056 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486