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 2gh1_1_A DATA FIRST_RESID 13 DATA SEQUENCE YLKNTRDLYY NDDYVSFLVN TVWKITKPVH IVDYGCGYGY LGLVLXPLLP DATA SEQUENCE EGSKYTGIDS GETLLAEARE LFRLLPYDSE FLEGDATEIE LNDKYDIAIC DATA SEQUENCE HAFLLHXTTP ETXLQKXIHS VKKGGKIICF EPHWISNXAS YLLDGEKQSE DATA SEQUENCE FIQLGVLQKL FESDTQRNGK DGNIGXKIPI YLSELGVKNI ECRVSDKVNF DATA SEQUENCE LDSNXHHNDK NDLYQSLKEE GIAGDPGDKQ QFVERLIARG LTYDNALAQY DATA SEQUENCE EAELRFFKAL HLHSSLVYAP NXKITFGEIE C 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 176.065 175.900 0.274 0.000 1.272 13 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 13 Y CB 0.000 38.384 38.460 -0.126 0.000 1.050 14 L N -0.409 121.144 121.223 0.550 0.000 2.347 14 L HA 0.546 4.887 4.340 0.000 0.000 0.196 14 L C 1.479 178.500 176.870 0.252 0.000 1.072 14 L CA 1.036 56.127 54.840 0.418 0.000 0.817 14 L CB -0.576 41.712 42.059 0.382 0.000 1.029 14 L HN -0.129 nan 8.230 nan 0.000 0.478 15 K N 0.835 121.324 120.400 0.149 0.000 2.589 15 K HA 0.191 4.511 4.320 0.000 0.000 0.204 15 K C 0.344 176.988 176.600 0.073 0.000 1.029 15 K CA 0.144 56.488 56.287 0.094 0.000 1.177 15 K CB -0.332 32.197 32.500 0.048 0.000 0.902 15 K HN 0.467 nan 8.250 nan 0.000 0.501 16 N N -2.129 116.637 118.700 0.110 0.000 3.342 16 N HA 0.024 4.765 4.740 0.000 0.000 0.211 16 N C 1.092 176.691 175.510 0.148 0.000 1.380 16 N CA 0.360 53.462 53.050 0.087 0.000 1.192 16 N CB -0.074 38.439 38.487 0.042 0.000 1.060 16 N HN -0.128 nan 8.380 nan 0.000 0.743 17 T N 2.841 117.528 114.554 0.222 0.000 2.580 17 T HA -0.174 4.176 4.350 0.000 0.000 0.265 17 T C 1.891 176.869 174.700 0.462 0.000 1.063 17 T CA 1.396 63.691 62.100 0.326 0.000 1.170 17 T CB -0.189 68.827 68.868 0.247 0.000 0.863 17 T HN 0.207 nan 8.240 nan 0.000 0.418 18 R N 1.158 122.004 120.500 0.576 0.000 2.115 18 R HA -0.189 4.151 4.340 0.000 0.000 0.239 18 R C 1.746 178.309 176.300 0.438 0.000 1.133 18 R CA 2.326 58.840 56.100 0.689 0.000 0.935 18 R CB -0.823 29.803 30.300 0.545 0.000 0.853 18 R HN 0.331 nan 8.270 nan 0.000 0.433 19 D N 0.421 120.987 120.400 0.276 0.000 2.351 19 D HA -0.128 4.513 4.640 0.000 0.000 0.216 19 D C 1.556 177.896 176.300 0.067 0.000 0.968 19 D CA 0.578 54.676 54.000 0.163 0.000 0.899 19 D CB 0.020 40.890 40.800 0.118 0.000 0.907 19 D HN 0.188 nan 8.370 nan 0.000 0.514 20 L N -1.183 120.042 121.223 0.002 0.000 2.416 20 L HA 0.045 4.386 4.340 0.000 0.000 0.216 20 L C 1.053 177.619 176.870 -0.507 0.000 1.098 20 L CA 0.927 55.614 54.840 -0.256 0.000 0.840 20 L CB 0.069 41.906 42.059 -0.369 0.000 0.981 20 L HN -0.019 nan 8.230 nan 0.000 0.462 21 Y N -2.751 117.486 120.300 -0.103 0.000 2.498 21 Y HA 0.263 4.813 4.550 0.000 0.000 0.259 21 Y C -0.325 175.196 175.900 -0.633 0.000 1.086 21 Y CA -0.471 57.376 58.100 -0.422 0.000 1.287 21 Y CB 0.285 38.407 38.460 -0.564 0.000 1.146 21 Y HN -0.095 nan 8.280 nan 0.000 0.523 22 Y N -0.635 119.844 120.300 0.299 0.000 2.524 22 Y HA 0.380 4.931 4.550 0.000 0.000 0.347 22 Y C -0.512 175.498 175.900 0.183 0.000 1.005 22 Y CA -2.014 56.241 58.100 0.258 0.000 1.025 22 Y CB 0.933 39.600 38.460 0.345 0.000 1.275 22 Y HN -0.233 nan 8.280 nan 0.000 0.460 23 N N 2.368 121.262 118.700 0.324 0.000 2.434 23 N HA 0.061 4.801 4.740 0.000 0.000 0.272 23 N C 0.074 175.742 175.510 0.263 0.000 1.040 23 N CA -0.161 53.025 53.050 0.228 0.000 0.956 23 N CB 1.447 40.040 38.487 0.176 0.000 1.108 23 N HN 0.806 nan 8.380 nan 0.000 0.481 24 D N 1.338 121.850 120.400 0.187 0.000 2.182 24 D HA -0.229 4.412 4.640 0.000 0.000 0.201 24 D C 0.955 177.326 176.300 0.119 0.000 0.986 24 D CA 1.233 55.318 54.000 0.142 0.000 0.847 24 D CB -0.121 40.736 40.800 0.096 0.000 0.942 24 D HN 0.577 nan 8.370 nan 0.000 0.467 25 D N -0.275 120.197 120.400 0.120 0.000 2.178 25 D HA -0.251 4.389 4.640 0.000 0.000 0.202 25 D C 2.064 178.440 176.300 0.127 0.000 0.974 25 D CA 0.745 54.802 54.000 0.096 0.000 0.841 25 D CB -1.078 39.766 40.800 0.074 0.000 0.953 25 D HN 0.461 nan 8.370 nan 0.000 0.478 26 Y N 1.235 121.586 120.300 0.084 0.000 2.220 26 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 26 Y C 2.240 178.224 175.900 0.139 0.000 1.129 26 Y CA 1.132 59.307 58.100 0.124 0.000 1.161 26 Y CB 0.032 38.568 38.460 0.125 0.000 0.997 26 Y HN -0.131 nan 8.280 nan 0.000 0.522 27 V N -0.755 119.218 119.914 0.097 0.000 2.407 27 V HA -0.271 3.849 4.120 0.000 0.000 0.248 27 V C 2.557 178.542 176.094 -0.182 0.000 1.055 27 V CA 1.987 64.254 62.300 -0.056 0.000 1.049 27 V CB -0.960 30.887 31.823 0.040 0.000 0.662 27 V HN 0.482 nan 8.190 nan 0.000 0.455 28 S N -0.336 115.314 115.700 -0.083 0.000 2.383 28 S HA -0.199 4.271 4.470 0.000 0.000 0.227 28 S C 1.904 176.420 174.600 -0.139 0.000 1.026 28 S CA 1.686 59.836 58.200 -0.085 0.000 0.981 28 S CB -0.438 62.753 63.200 -0.016 0.000 0.818 28 S HN 0.619 nan 8.310 nan 0.000 0.472 29 F N 2.080 121.841 119.950 -0.315 0.000 2.134 29 F HA 0.028 4.556 4.527 0.000 0.000 0.299 29 F C 1.695 177.172 175.800 -0.539 0.000 1.097 29 F CA 1.376 59.155 58.000 -0.368 0.000 1.264 29 F CB -0.480 38.287 39.000 -0.389 0.000 1.001 29 F HN 0.191 nan 8.300 nan 0.000 0.479 30 L N -0.563 120.085 121.223 -0.958 0.000 2.056 30 L HA -0.193 4.147 4.340 0.000 0.000 0.207 30 L C 2.408 178.493 176.870 -1.308 0.000 1.078 30 L CA 1.033 54.985 54.840 -1.481 0.000 0.749 30 L CB -0.811 40.256 42.059 -1.654 0.000 0.901 30 L HN 0.050 nan 8.230 nan 0.000 0.433 31 V N 0.165 119.668 119.914 -0.685 0.000 2.323 31 V HA -0.242 3.878 4.120 0.000 0.000 0.244 31 V C 1.823 177.821 176.094 -0.159 0.000 1.041 31 V CA 2.233 64.411 62.300 -0.202 0.000 1.025 31 V CB -0.619 31.176 31.823 -0.047 0.000 0.656 31 V HN 0.499 nan 8.190 nan 0.000 0.451 32 N N -0.964 117.608 118.700 -0.213 0.000 2.368 32 N HA -0.059 4.681 4.740 0.000 0.000 0.176 32 N C 1.674 177.073 175.510 -0.185 0.000 1.021 32 N CA 1.348 54.313 53.050 -0.142 0.000 0.888 32 N CB 0.031 38.467 38.487 -0.085 0.000 0.995 32 N HN 0.374 nan 8.380 nan 0.000 0.437 33 T N -0.617 113.731 114.554 -0.344 0.000 3.004 33 T HA 0.118 4.468 4.350 0.000 0.000 0.243 33 T C 2.009 176.442 174.700 -0.446 0.000 1.020 33 T CA 0.292 62.179 62.100 -0.355 0.000 1.145 33 T CB -0.053 68.615 68.868 -0.334 0.000 0.876 33 T HN -0.104 nan 8.240 nan 0.000 0.449 34 V N 0.341 119.794 119.914 -0.768 0.000 2.273 34 V HA -0.042 4.078 4.120 0.000 0.000 0.242 34 V C 2.190 178.119 176.094 -0.274 0.000 1.035 34 V CA 1.166 63.113 62.300 -0.588 0.000 1.013 34 V CB -0.533 30.759 31.823 -0.885 0.000 0.652 34 V HN 0.541 nan 8.190 nan 0.000 0.452 35 W N 0.064 121.132 121.300 -0.386 0.000 2.584 35 W HA 0.177 4.837 4.660 0.000 0.000 0.264 35 W C 1.236 177.643 176.519 -0.187 0.000 1.264 35 W CA -0.176 56.988 57.345 -0.301 0.000 1.306 35 W CB -0.896 28.355 29.460 -0.349 0.000 1.110 35 W HN 0.325 nan 8.180 nan 0.000 0.606 36 K N -0.020 120.376 120.400 -0.007 0.000 3.148 36 K HA -0.224 4.097 4.320 0.000 0.000 0.267 36 K C -0.178 176.435 176.600 0.021 0.000 0.996 36 K CA 0.255 56.533 56.287 -0.015 0.000 0.737 36 K CB -2.033 30.459 32.500 -0.013 0.000 1.308 36 K HN 0.129 nan 8.250 nan 0.000 0.470 37 I N 1.506 122.102 120.570 0.043 0.000 2.363 37 I HA -0.035 4.135 4.170 0.000 0.000 0.292 37 I C 1.788 177.918 176.117 0.021 0.000 1.075 37 I CA 0.226 61.551 61.300 0.042 0.000 1.333 37 I CB 0.674 38.715 38.000 0.068 0.000 1.415 37 I HN 0.348 nan 8.210 nan 0.000 0.502 38 T N 2.242 116.806 114.554 0.017 0.000 3.056 38 T HA 0.185 4.535 4.350 0.000 0.000 0.241 38 T C 0.863 175.574 174.700 0.018 0.000 1.006 38 T CA -0.199 61.909 62.100 0.013 0.000 1.115 38 T CB 0.324 69.197 68.868 0.009 0.000 0.939 38 T HN 0.192 nan 8.240 nan 0.000 0.462 39 K N 3.314 123.726 120.400 0.020 0.000 2.144 39 K HA 0.409 4.730 4.320 0.000 0.000 0.270 39 K C -2.632 173.991 176.600 0.037 0.000 1.005 39 K CA -2.851 53.451 56.287 0.025 0.000 0.932 39 K CB 0.421 32.933 32.500 0.020 0.000 1.021 39 K HN 0.242 nan 8.250 nan 0.000 0.462 40 P HA -0.010 nan 4.420 nan 0.000 0.266 40 P C -0.221 177.141 177.300 0.104 0.000 1.195 40 P CA -0.173 62.963 63.100 0.061 0.000 0.768 40 P CB 0.596 32.332 31.700 0.061 0.000 0.838 41 V N 0.387 120.367 119.914 0.109 0.000 3.001 41 V HA 0.567 4.687 4.120 0.000 0.000 0.314 41 V C -0.800 175.434 176.094 0.233 0.000 1.099 41 V CA -0.949 61.456 62.300 0.175 0.000 0.989 41 V CB 1.732 33.605 31.823 0.084 0.000 1.040 41 V HN 0.420 nan 8.190 nan 0.000 0.434 42 H N 3.932 123.020 119.070 0.029 0.000 2.581 42 H HA 0.715 5.271 4.556 0.000 0.000 0.308 42 H C 0.028 175.451 175.328 0.157 0.000 1.040 42 H CA -0.352 55.741 56.048 0.075 0.000 1.231 42 H CB 1.110 30.884 29.762 0.021 0.000 1.396 42 H HN 0.946 nan 8.280 nan 0.000 0.467 43 I N 0.244 120.907 120.570 0.155 0.000 2.493 43 I HA 0.662 4.832 4.170 0.000 0.000 0.298 43 I C -0.885 175.074 176.117 -0.265 0.000 0.998 43 I CA -1.234 60.075 61.300 0.015 0.000 1.137 43 I CB 2.125 40.121 38.000 -0.007 0.000 1.310 43 I HN 0.309 nan 8.210 nan 0.000 0.445 44 V N 4.351 123.982 119.914 -0.471 0.000 2.495 44 V HA 0.473 4.594 4.120 0.000 0.000 0.298 44 V C -1.307 174.473 176.094 -0.523 0.000 1.031 44 V CA -0.075 61.745 62.300 -0.801 0.000 0.871 44 V CB 1.680 32.714 31.823 -1.316 0.000 0.988 44 V HN 0.892 nan 8.190 nan 0.000 0.432 45 D N 5.503 125.530 120.400 -0.623 0.000 2.414 45 D HA 0.326 4.966 4.640 0.000 0.000 0.232 45 D C -1.115 174.934 176.300 -0.419 0.000 1.070 45 D CA -0.117 53.667 54.000 -0.359 0.000 0.839 45 D CB 0.733 41.380 40.800 -0.255 0.000 1.079 45 D HN 0.488 nan 8.370 nan 0.000 0.521 46 Y N 1.790 121.830 120.300 -0.433 0.000 2.359 46 Y HA 0.384 4.935 4.550 0.001 0.000 0.334 46 Y C 1.747 177.122 175.900 -0.874 0.000 1.058 46 Y CA 0.176 57.881 58.100 -0.659 0.000 1.244 46 Y CB 1.592 39.562 38.460 -0.817 0.000 1.187 46 Y HN 0.627 nan 8.280 nan 0.000 0.510 47 G N 1.238 109.738 108.800 -0.499 0.000 2.272 47 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 47 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 47 G C 0.937 175.823 174.900 -0.024 0.000 1.067 47 G CA 0.254 45.246 45.100 -0.179 0.000 0.902 47 G HN 1.154 nan 8.290 nan 0.000 0.500 48 C N -1.321 117.952 119.300 -0.045 0.000 2.413 48 C HA 0.405 4.866 4.460 0.000 0.000 0.292 48 C C 2.745 177.783 174.990 0.079 0.000 1.435 48 C CA 0.527 59.574 59.018 0.048 0.000 1.791 48 C CB -1.425 26.369 27.740 0.090 0.000 1.784 48 C HN 2.450 nan 8.230 nan 0.000 0.548 49 G N 1.788 110.644 108.800 0.093 0.000 2.622 49 G HA2 -0.394 3.566 3.960 0.000 0.000 0.307 49 G HA3 -0.394 3.566 3.960 0.000 0.000 0.307 49 G C 0.256 175.225 174.900 0.115 0.000 1.226 49 G CA 1.332 46.494 45.100 0.103 0.000 0.997 49 G HN 1.389 nan 8.290 nan 0.000 0.551 50 Y N 0.747 121.121 120.300 0.125 0.000 2.470 50 Y HA 0.478 5.028 4.550 0.000 0.000 0.284 50 Y C 1.724 177.735 175.900 0.185 0.000 1.188 50 Y CA 0.110 58.249 58.100 0.065 0.000 1.269 50 Y CB -0.256 38.223 38.460 0.033 0.000 1.094 50 Y HN 2.073 nan 8.280 nan 0.000 0.518 51 G N -0.063 108.778 108.800 0.069 0.000 2.134 51 G HA2 -0.394 3.566 3.960 0.000 0.000 0.209 51 G HA3 -0.394 3.566 3.960 0.000 0.000 0.209 51 G C 0.607 175.540 174.900 0.054 0.000 0.993 51 G CA 0.123 45.399 45.100 0.294 0.000 0.669 51 G HN 0.620 nan 8.290 nan 0.000 0.519 52 Y N 0.271 120.268 120.300 -0.504 0.000 2.069 52 Y HA -0.170 4.380 4.550 0.000 0.000 0.278 52 Y C 2.536 178.277 175.900 -0.265 0.000 1.175 52 Y CA 2.580 60.404 58.100 -0.459 0.000 1.134 52 Y CB -0.173 37.917 38.460 -0.617 0.000 0.965 52 Y HN 0.322 nan 8.280 nan 0.000 0.498 53 L N 0.645 121.615 121.223 -0.422 0.000 2.191 53 L HA -0.045 4.295 4.340 0.000 0.000 0.212 53 L C 2.459 179.056 176.870 -0.456 0.000 1.103 53 L CA 1.929 56.456 54.840 -0.522 0.000 0.769 53 L CB -1.194 40.710 42.059 -0.258 0.000 0.908 53 L HN 0.443 nan 8.230 nan 0.000 0.438 54 G N -1.131 107.380 108.800 -0.482 0.000 2.394 54 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 54 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 54 G C 1.528 176.209 174.900 -0.365 0.000 1.165 54 G CA 0.518 45.104 45.100 -0.856 0.000 0.784 54 G HN 0.390 nan 8.290 nan 0.000 0.535 55 L N 0.490 121.602 121.223 -0.185 0.000 2.362 55 L HA -0.013 4.327 4.340 0.000 0.000 0.219 55 L C 2.579 179.279 176.870 -0.283 0.000 1.134 55 L CA 0.053 54.758 54.840 -0.225 0.000 0.807 55 L CB -0.113 41.854 42.059 -0.153 0.000 0.927 55 L HN 0.108 nan 8.230 nan 0.000 0.447 56 V N -0.809 118.862 119.914 -0.404 0.000 2.436 56 V HA 0.010 4.130 4.120 0.000 0.000 0.240 56 V C 1.330 177.251 176.094 -0.288 0.000 1.040 56 V CA 0.526 62.604 62.300 -0.371 0.000 1.052 56 V CB 0.053 31.532 31.823 -0.573 0.000 0.707 56 V HN 0.124 nan 8.190 nan 0.000 0.469 60 L N -0.489 120.656 121.223 -0.130 0.000 2.477 60 L HA 0.253 4.593 4.340 0.000 0.000 0.220 60 L C 0.674 177.517 176.870 -0.045 0.000 1.106 60 L CA 0.153 54.955 54.840 -0.064 0.000 0.851 60 L CB 0.033 42.057 42.059 -0.057 0.000 0.994 60 L HN -0.020 nan 8.230 nan 0.000 0.462 61 L N 0.307 121.491 121.223 -0.066 0.000 2.453 61 L HA 0.223 4.564 4.340 0.000 0.000 0.261 61 L C -1.845 175.020 176.870 -0.009 0.000 1.179 61 L CA -1.938 52.885 54.840 -0.028 0.000 0.813 61 L CB -0.075 41.962 42.059 -0.037 0.000 1.110 61 L HN -0.201 nan 8.230 nan 0.000 0.466 62 P HA -0.072 nan 4.420 nan 0.000 0.265 62 P C -0.619 176.700 177.300 0.031 0.000 1.187 62 P CA -0.014 63.099 63.100 0.021 0.000 0.766 62 P CB 0.348 32.063 31.700 0.025 0.000 0.820 63 E N 1.861 122.086 120.200 0.041 0.000 2.415 63 E HA 0.211 4.561 4.350 0.000 0.000 0.263 63 E C 0.896 177.523 176.600 0.044 0.000 0.995 63 E CA 0.630 57.063 56.400 0.056 0.000 0.915 63 E CB -0.512 29.219 29.700 0.051 0.000 0.951 63 E HN 0.741 nan 8.360 nan 0.000 0.449 64 G N 3.050 111.878 108.800 0.047 0.000 2.179 64 G HA2 -0.220 3.741 3.960 0.000 0.000 0.220 64 G HA3 -0.220 3.741 3.960 0.000 0.000 0.220 64 G C 0.088 174.985 174.900 -0.006 0.000 0.990 64 G CA 0.076 45.191 45.100 0.026 0.000 0.646 64 G HN 0.556 nan 8.290 nan 0.000 0.517 65 S N 0.917 116.616 115.700 -0.002 0.000 2.603 65 S HA 0.622 5.092 4.470 0.000 0.000 0.268 65 S C 0.141 174.680 174.600 -0.101 0.000 1.317 65 S CA -0.170 58.002 58.200 -0.046 0.000 1.012 65 S CB 1.195 64.389 63.200 -0.010 0.000 0.926 65 S HN 0.338 nan 8.310 nan 0.000 0.539 66 K N 1.831 122.105 120.400 -0.211 0.000 2.345 66 K HA 0.340 4.660 4.320 0.000 0.000 0.255 66 K C -1.331 175.226 176.600 -0.071 0.000 0.934 66 K CA -0.511 55.655 56.287 -0.201 0.000 0.801 66 K CB 1.729 33.958 32.500 -0.451 0.000 1.137 66 K HN 0.696 nan 8.250 nan 0.000 0.424 67 Y N 0.675 120.852 120.300 -0.205 0.000 2.352 67 Y HA 0.375 4.925 4.550 0.000 0.000 0.339 67 Y C -0.846 174.813 175.900 -0.401 0.000 0.992 67 Y CA -0.285 57.648 58.100 -0.279 0.000 1.100 67 Y CB 1.843 40.120 38.460 -0.304 0.000 1.192 67 Y HN 0.484 nan 8.280 nan 0.000 0.458 68 T N 5.382 119.288 114.554 -1.080 0.000 2.890 68 T HA 0.525 4.875 4.350 0.000 0.000 0.295 68 T C -0.217 173.714 174.700 -1.282 0.000 0.993 68 T CA -0.583 60.917 62.100 -0.999 0.000 0.979 68 T CB 0.951 69.486 68.868 -0.554 0.000 0.967 68 T HN 0.947 nan 8.240 nan 0.000 0.441 69 G N 2.345 110.381 108.800 -1.272 0.000 2.389 69 G HA2 0.749 4.710 3.960 0.000 0.000 0.328 69 G HA3 0.749 4.710 3.960 0.000 0.000 0.328 69 G C -0.766 173.877 174.900 -0.428 0.000 1.133 69 G CA -0.656 43.963 45.100 -0.803 0.000 0.891 69 G HN 0.734 nan 8.290 nan 0.000 0.485 70 I N 1.420 121.776 120.570 -0.356 0.000 2.436 70 I HA 0.470 4.641 4.170 0.000 0.000 0.289 70 I C -1.022 175.023 176.117 -0.121 0.000 1.010 70 I CA -0.608 60.531 61.300 -0.269 0.000 1.098 70 I CB 2.332 40.061 38.000 -0.453 0.000 1.266 70 I HN 0.329 nan 8.210 nan 0.000 0.434 71 D N 1.977 122.360 120.400 -0.028 0.000 2.694 71 D HA 0.166 4.806 4.640 0.000 0.000 0.260 71 D C 0.078 176.404 176.300 0.043 0.000 1.250 71 D CA -0.162 53.857 54.000 0.032 0.000 0.763 71 D CB 2.221 43.060 40.800 0.065 0.000 1.311 71 D HN 0.494 nan 8.370 nan 0.000 0.420 72 S N -0.647 115.089 115.700 0.061 0.000 2.497 72 S HA 0.215 4.685 4.470 0.000 0.000 0.218 72 S C 1.224 175.852 174.600 0.047 0.000 1.023 72 S CA 0.312 58.544 58.200 0.052 0.000 0.913 72 S CB 0.221 63.456 63.200 0.060 0.000 0.800 72 S HN 0.497 nan 8.310 nan 0.000 0.505 73 G N 2.079 110.911 108.800 0.054 0.000 2.305 73 G HA2 0.185 4.145 3.960 0.000 0.000 0.281 73 G HA3 0.185 4.145 3.960 0.000 0.000 0.281 73 G C 0.467 175.386 174.900 0.032 0.000 1.085 73 G CA -0.130 44.998 45.100 0.046 0.000 1.211 73 G HN 0.573 nan 8.290 nan 0.000 0.421 74 E N 2.073 122.289 120.200 0.026 0.000 2.023 74 E HA -0.181 4.169 4.350 0.000 0.000 0.196 74 E C 2.271 178.877 176.600 0.010 0.000 1.003 74 E CA 1.851 58.262 56.400 0.018 0.000 0.809 74 E CB 0.004 29.714 29.700 0.017 0.000 0.755 74 E HN 0.454 nan 8.360 nan 0.000 0.449 75 T N 1.845 116.407 114.554 0.013 0.000 2.881 75 T HA -0.108 4.242 4.350 0.000 0.000 0.270 75 T C 1.639 176.342 174.700 0.005 0.000 1.068 75 T CA 0.486 62.592 62.100 0.009 0.000 1.131 75 T CB -0.083 68.794 68.868 0.015 0.000 0.871 75 T HN 0.104 nan 8.240 nan 0.000 0.479 76 L N 1.067 122.300 121.223 0.018 0.000 2.017 76 L HA 0.028 4.368 4.340 0.000 0.000 0.208 76 L C 2.248 179.103 176.870 -0.026 0.000 1.073 76 L CA 1.709 56.566 54.840 0.028 0.000 0.745 76 L CB -1.138 40.956 42.059 0.058 0.000 0.894 76 L HN 0.343 nan 8.230 nan 0.000 0.432 77 L N -0.834 120.361 121.223 -0.047 0.000 2.141 77 L HA -0.158 4.182 4.340 0.000 0.000 0.209 77 L C 2.723 179.495 176.870 -0.163 0.000 1.094 77 L CA 0.949 55.708 54.840 -0.135 0.000 0.763 77 L CB -0.789 41.245 42.059 -0.041 0.000 0.908 77 L HN 0.239 nan 8.230 nan 0.000 0.437 78 A N 0.019 122.793 122.820 -0.076 0.000 1.908 78 A HA -0.268 4.052 4.320 0.000 0.000 0.218 78 A C 2.312 179.853 177.584 -0.070 0.000 1.181 78 A CA 1.991 53.994 52.037 -0.056 0.000 0.627 78 A CB -0.484 18.502 19.000 -0.023 0.000 0.818 78 A HN 0.473 nan 8.150 nan 0.000 0.445 79 E N -0.357 119.802 120.200 -0.067 0.000 2.072 79 E HA -0.064 4.286 4.350 0.000 0.000 0.190 79 E C 2.198 178.744 176.600 -0.089 0.000 0.982 79 E CA 0.825 57.188 56.400 -0.062 0.000 0.803 79 E CB -0.222 29.451 29.700 -0.044 0.000 0.755 79 E HN 0.533 nan 8.360 nan 0.000 0.453 80 A N 1.437 124.152 122.820 -0.175 0.000 1.883 80 A HA -0.208 4.112 4.320 0.000 0.000 0.217 80 A C 2.169 179.572 177.584 -0.302 0.000 1.186 80 A CA 1.622 53.464 52.037 -0.325 0.000 0.624 80 A CB -0.503 17.931 19.000 -0.943 0.000 0.822 80 A HN 0.170 nan 8.150 nan 0.000 0.444 81 R N -0.920 119.361 120.500 -0.364 0.000 2.081 81 R HA -0.109 4.232 4.340 0.000 0.000 0.235 81 R C 2.233 178.568 176.300 0.059 0.000 1.131 81 R CA 1.316 57.374 56.100 -0.071 0.000 0.960 81 R CB -0.241 30.041 30.300 -0.029 0.000 0.856 81 R HN 0.470 nan 8.270 nan 0.000 0.436 82 E N 0.705 120.908 120.200 0.005 0.000 2.204 82 E HA -0.141 4.209 4.350 0.000 0.000 0.194 82 E C 1.804 178.414 176.600 0.018 0.000 0.989 82 E CA 0.769 57.179 56.400 0.016 0.000 0.824 82 E CB 0.073 29.769 29.700 -0.007 0.000 0.756 82 E HN 0.121 nan 8.360 nan 0.000 0.477 83 L N -0.714 120.519 121.223 0.017 0.000 2.156 83 L HA -0.019 4.321 4.340 0.000 0.000 0.208 83 L C 1.799 178.628 176.870 -0.068 0.000 1.095 83 L CA 1.277 56.084 54.840 -0.056 0.000 0.770 83 L CB -0.281 41.722 42.059 -0.093 0.000 0.914 83 L HN 0.023 nan 8.230 nan 0.000 0.439 84 F N -1.438 118.533 119.950 0.036 0.000 2.754 84 F HA 0.128 4.655 4.527 0.000 0.000 0.297 84 F C 2.431 178.277 175.800 0.077 0.000 1.122 84 F CA 0.159 58.225 58.000 0.110 0.000 1.400 84 F CB -0.125 39.035 39.000 0.266 0.000 1.117 84 F HN -0.045 nan 8.300 nan 0.000 0.587 85 R N 0.790 121.405 120.500 0.191 0.000 2.105 85 R HA -0.157 4.184 4.340 0.000 0.000 0.239 85 R C 1.762 178.092 176.300 0.050 0.000 1.135 85 R CA 1.487 57.655 56.100 0.113 0.000 0.967 85 R CB -0.304 30.040 30.300 0.074 0.000 0.861 85 R HN 0.329 nan 8.270 nan 0.000 0.442 86 L N 0.552 121.781 121.223 0.010 0.000 2.179 86 L HA 0.011 4.351 4.340 0.000 0.000 0.208 86 L C 0.436 177.259 176.870 -0.080 0.000 1.096 86 L CA -0.109 54.711 54.840 -0.033 0.000 0.779 86 L CB -0.220 41.813 42.059 -0.043 0.000 0.922 86 L HN 0.061 nan 8.230 nan 0.000 0.443 87 L N 1.083 122.245 121.223 -0.102 0.000 2.452 87 L HA 0.114 4.454 4.340 0.000 0.000 0.267 87 L C -1.382 175.321 176.870 -0.278 0.000 1.188 87 L CA -0.977 53.724 54.840 -0.231 0.000 0.821 87 L CB -0.423 41.516 42.059 -0.200 0.000 1.102 87 L HN -0.109 nan 8.230 nan 0.000 0.470 88 P HA 0.077 nan 4.420 nan 0.000 0.244 88 P C -1.281 175.784 177.300 -0.392 0.000 1.632 88 P CA 0.076 62.922 63.100 -0.423 0.000 0.944 88 P CB -0.100 31.359 31.700 -0.401 0.000 1.569 89 Y N -0.439 119.904 120.300 0.072 0.000 2.364 89 Y HA 0.329 4.879 4.550 0.001 0.000 0.340 89 Y C 0.590 176.554 175.900 0.105 0.000 0.975 89 Y CA -1.757 56.395 58.100 0.087 0.000 1.089 89 Y CB 0.536 39.069 38.460 0.121 0.000 1.192 89 Y HN -0.211 nan 8.280 nan 0.000 0.454 90 D N 2.378 122.897 120.400 0.199 0.000 2.349 90 D HA 0.230 4.870 4.640 0.000 0.000 0.266 90 D C -0.379 175.975 176.300 0.090 0.000 1.293 90 D CA 0.341 54.402 54.000 0.101 0.000 0.926 90 D CB 0.298 41.112 40.800 0.023 0.000 1.090 90 D HN 0.534 nan 8.370 nan 0.000 0.502 91 S N 2.047 117.796 115.700 0.082 0.000 2.549 91 S HA 0.745 5.215 4.470 0.000 0.000 0.280 91 S C -0.579 173.937 174.600 -0.139 0.000 1.109 91 S CA -1.065 57.106 58.200 -0.048 0.000 0.905 91 S CB 2.933 66.092 63.200 -0.067 0.000 1.081 91 S HN 0.144 nan 8.310 nan 0.000 0.477 92 E N 0.626 120.574 120.200 -0.420 0.000 2.356 92 E HA 0.560 4.910 4.350 0.000 0.000 0.275 92 E C -1.776 174.391 176.600 -0.722 0.000 0.904 92 E CA -0.468 55.741 56.400 -0.319 0.000 0.757 92 E CB 1.882 31.471 29.700 -0.186 0.000 1.232 92 E HN 0.631 nan 8.360 nan 0.000 0.442 93 F N 0.962 120.833 119.950 -0.132 0.000 2.529 93 F HA 0.453 4.980 4.527 0.000 0.000 0.320 93 F C -0.038 175.691 175.800 -0.118 0.000 1.118 93 F CA -0.711 57.199 58.000 -0.150 0.000 0.915 93 F CB 1.256 40.194 39.000 -0.104 0.000 1.161 93 F HN 0.112 nan 8.300 nan 0.000 0.445 94 L N 2.501 123.705 121.223 -0.031 0.000 2.295 94 L HA 0.470 4.810 4.340 0.000 0.000 0.285 94 L C -0.108 176.756 176.870 -0.009 0.000 1.035 94 L CA -0.661 54.155 54.840 -0.040 0.000 0.806 94 L CB 1.751 43.742 42.059 -0.113 0.000 1.214 94 L HN 0.617 nan 8.230 nan 0.000 0.426 95 E N 1.936 122.141 120.200 0.008 0.000 2.227 95 E HA 0.646 4.997 4.350 0.000 0.000 0.282 95 E C -0.310 176.293 176.600 0.005 0.000 1.015 95 E CA -0.269 56.140 56.400 0.015 0.000 0.823 95 E CB 1.361 31.075 29.700 0.023 0.000 1.081 95 E HN 0.767 nan 8.360 nan 0.000 0.396 96 G N 3.202 112.009 108.800 0.011 0.000 2.328 96 G HA2 -0.002 3.959 3.960 0.000 0.000 0.299 96 G HA3 -0.002 3.959 3.960 0.000 0.000 0.299 96 G C -1.652 173.269 174.900 0.036 0.000 1.435 96 G CA -0.952 44.159 45.100 0.017 0.000 0.865 96 G HN 0.529 nan 8.290 nan 0.000 0.601 97 D N 0.544 120.975 120.400 0.051 0.000 2.325 97 D HA 0.514 5.154 4.640 0.000 0.000 0.251 97 D C 1.467 177.832 176.300 0.110 0.000 1.196 97 D CA 0.515 54.564 54.000 0.083 0.000 0.866 97 D CB 1.370 42.215 40.800 0.073 0.000 1.101 97 D HN 0.732 nan 8.370 nan 0.000 0.476 98 A N 3.041 125.958 122.820 0.162 0.000 2.131 98 A HA -0.156 4.164 4.320 0.000 0.000 0.220 98 A C 1.947 179.707 177.584 0.295 0.000 1.158 98 A CA 1.917 54.098 52.037 0.238 0.000 0.665 98 A CB -0.632 18.552 19.000 0.308 0.000 0.795 98 A HN 0.665 nan 8.150 nan 0.000 0.460 99 T N -3.978 110.711 114.554 0.225 0.000 3.113 99 T HA 0.152 4.502 4.350 0.000 0.000 0.256 99 T C 1.002 175.768 174.700 0.110 0.000 1.131 99 T CA 1.295 63.490 62.100 0.159 0.000 1.074 99 T CB 0.021 68.952 68.868 0.104 0.000 0.944 99 T HN 0.560 nan 8.240 nan 0.000 0.516 100 E N -0.612 119.651 120.200 0.105 0.000 2.702 100 E HA 0.335 4.685 4.350 0.000 0.000 0.225 100 E C -0.252 176.391 176.600 0.071 0.000 0.942 100 E CA -0.473 55.972 56.400 0.076 0.000 1.210 100 E CB 0.657 30.390 29.700 0.055 0.000 1.143 100 E HN 0.399 nan 8.360 nan 0.000 0.544 101 I N 2.462 123.081 120.570 0.081 0.000 2.815 101 I HA -0.093 4.078 4.170 0.000 0.000 0.291 101 I C -0.305 175.849 176.117 0.063 0.000 1.209 101 I CA 0.671 62.003 61.300 0.053 0.000 1.431 101 I CB 0.418 38.432 38.000 0.024 0.000 1.351 101 I HN -0.054 nan 8.210 nan 0.000 0.585 102 E N 7.749 127.974 120.200 0.041 0.000 2.141 102 E HA 0.347 4.697 4.350 0.000 0.000 0.259 102 E C -1.100 175.524 176.600 0.040 0.000 0.883 102 E CA -0.577 55.850 56.400 0.046 0.000 0.744 102 E CB 1.141 30.860 29.700 0.032 0.000 1.150 102 E HN 0.531 nan 8.360 nan 0.000 0.420 103 L N 2.779 124.039 121.223 0.063 0.000 2.350 103 L HA 0.267 4.607 4.340 0.000 0.000 0.275 103 L C 0.865 177.773 176.870 0.062 0.000 1.099 103 L CA -0.104 54.781 54.840 0.075 0.000 0.808 103 L CB 0.605 42.749 42.059 0.142 0.000 1.149 103 L HN 0.534 nan 8.230 nan 0.000 0.442 104 N N 0.310 119.034 118.700 0.040 0.000 2.280 104 N HA 0.049 4.789 4.740 0.000 0.000 0.192 104 N C -0.923 174.574 175.510 -0.022 0.000 1.109 104 N CA -0.079 52.975 53.050 0.007 0.000 0.855 104 N CB 0.449 38.932 38.487 -0.006 0.000 0.974 104 N HN 0.579 nan 8.380 nan 0.000 0.482 105 D N -0.280 120.109 120.400 -0.020 0.000 2.477 105 D HA 0.358 4.999 4.640 0.000 0.000 0.234 105 D C -0.567 175.637 176.300 -0.160 0.000 1.048 105 D CA -0.399 53.502 54.000 -0.165 0.000 0.959 105 D CB 1.241 41.824 40.800 -0.362 0.000 1.408 105 D HN -0.288 nan 8.370 nan 0.000 0.496 106 K N 0.979 121.211 120.400 -0.281 0.000 2.221 106 K HA 0.451 4.771 4.320 0.000 0.000 0.258 106 K C -1.041 175.351 176.600 -0.347 0.000 0.944 106 K CA -0.537 55.665 56.287 -0.142 0.000 0.823 106 K CB 1.214 33.665 32.500 -0.082 0.000 1.113 106 K HN 0.441 nan 8.250 nan 0.000 0.431 107 Y N 0.330 120.616 120.300 -0.024 0.000 2.567 107 Y HA 0.169 4.719 4.550 0.000 0.000 0.333 107 Y C 1.462 177.344 175.900 -0.030 0.000 1.106 107 Y CA -0.639 57.446 58.100 -0.025 0.000 1.157 107 Y CB 1.195 39.644 38.460 -0.018 0.000 1.277 107 Y HN 0.545 nan 8.280 nan 0.000 0.490 108 D N 0.846 121.314 120.400 0.114 0.000 2.183 108 D HA 0.031 4.671 4.640 0.000 0.000 0.203 108 D C 0.019 176.341 176.300 0.037 0.000 0.969 108 D CA 1.702 55.729 54.000 0.045 0.000 0.842 108 D CB 0.525 41.350 40.800 0.041 0.000 0.957 108 D HN 0.331 nan 8.370 nan 0.000 0.484 109 I N -0.141 120.467 120.570 0.064 0.000 2.692 109 I HA 0.400 4.571 4.170 0.000 0.000 0.293 109 I C -1.119 174.999 176.117 0.001 0.000 1.200 109 I CA -0.976 60.319 61.300 -0.009 0.000 1.036 109 I CB 2.527 40.480 38.000 -0.077 0.000 1.258 109 I HN -0.258 nan 8.210 nan 0.000 0.421 110 A N 7.354 130.167 122.820 -0.011 0.000 2.318 110 A HA 0.894 5.214 4.320 0.000 0.000 0.317 110 A C -0.672 176.915 177.584 0.006 0.000 1.159 110 A CA -0.456 51.587 52.037 0.010 0.000 0.799 110 A CB 1.120 20.153 19.000 0.054 0.000 1.194 110 A HN 0.618 nan 8.150 nan 0.000 0.479 111 I N -0.736 119.850 120.570 0.028 0.000 3.145 111 I HA 0.909 5.080 4.170 0.000 0.000 0.313 111 I C -0.600 175.579 176.117 0.102 0.000 1.122 111 I CA -1.339 60.006 61.300 0.075 0.000 0.987 111 I CB 1.030 39.076 38.000 0.077 0.000 1.236 111 I HN 1.191 nan 8.210 nan 0.000 0.453 112 C N 1.856 121.260 119.300 0.173 0.000 3.241 112 C HA 0.668 5.128 4.460 0.000 0.000 0.348 112 C C -1.219 173.961 174.990 0.316 0.000 1.180 112 C CA -0.467 58.653 59.018 0.171 0.000 1.273 112 C CB 1.460 29.288 27.740 0.147 0.000 1.620 112 C HN 1.216 nan 8.230 nan 0.000 0.510 113 H N 2.020 121.217 119.070 0.212 0.000 2.744 113 H HA 0.550 5.106 4.556 0.000 0.000 0.339 113 H C 0.439 175.924 175.328 0.261 0.000 1.004 113 H CA 0.977 57.186 56.048 0.267 0.000 1.257 113 H CB 1.643 31.526 29.762 0.201 0.000 1.552 113 H HN 2.250 nan 8.280 nan 0.000 0.522 114 A N 4.823 127.622 122.820 -0.036 0.000 2.560 114 A HA -0.271 4.049 4.320 0.000 0.000 0.299 114 A C 0.035 177.735 177.584 0.194 0.000 1.484 114 A CA 1.453 53.501 52.037 0.018 0.000 0.749 114 A CB -2.428 16.612 19.000 0.066 0.000 1.072 114 A HN 0.756 nan 8.150 nan 0.000 0.426 115 F N -1.241 118.726 119.950 0.027 0.000 2.549 115 F HA 0.310 4.837 4.527 0.001 0.000 0.275 115 F C 1.488 177.288 175.800 0.000 0.000 0.990 115 F CA 0.823 58.875 58.000 0.087 0.000 1.274 115 F CB 0.020 39.095 39.000 0.125 0.000 1.064 115 F HN 0.174 nan 8.300 nan 0.000 0.715 116 L N 1.908 123.071 121.223 -0.101 0.000 2.265 116 L HA -0.147 4.194 4.340 0.000 0.000 0.215 116 L C 2.343 179.035 176.870 -0.298 0.000 1.117 116 L CA 1.234 55.923 54.840 -0.251 0.000 0.782 116 L CB -0.772 41.248 42.059 -0.066 0.000 0.914 116 L HN 0.432 nan 8.230 nan 0.000 0.441 117 L N -2.990 118.014 121.223 -0.364 0.000 2.376 117 L HA 0.035 4.376 4.340 0.000 0.000 0.219 117 L C 1.211 177.808 176.870 -0.455 0.000 1.133 117 L CA 0.722 55.284 54.840 -0.464 0.000 0.816 117 L CB -0.479 41.206 42.059 -0.623 0.000 0.933 117 L HN 0.171 nan 8.230 nan 0.000 0.449 121 T N 2.920 117.400 114.554 -0.124 0.000 3.428 121 T HA 0.426 4.776 4.350 0.000 0.000 0.301 121 T C -2.403 172.167 174.700 -0.217 0.000 1.323 121 T CA -0.829 61.180 62.100 -0.152 0.000 1.647 121 T CB 1.458 70.258 68.868 -0.113 0.000 0.871 121 T HN -0.068 nan 8.240 nan 0.000 0.627 122 P HA -0.173 nan 4.420 nan 0.000 0.216 122 P C 1.352 178.403 177.300 -0.415 0.000 1.154 122 P CA 1.341 64.231 63.100 -0.349 0.000 0.865 122 P CB 0.270 31.736 31.700 -0.390 0.000 0.789 123 E N -1.025 118.833 120.200 -0.571 0.000 2.085 123 E HA -0.106 4.244 4.350 0.000 0.000 0.194 123 E C 0.980 177.434 176.600 -0.243 0.000 0.994 123 E CA 1.056 57.183 56.400 -0.455 0.000 0.801 123 E CB -1.397 28.064 29.700 -0.398 0.000 0.743 123 E HN 0.282 nan 8.360 nan 0.000 0.453 127 Q N 1.937 121.622 119.800 -0.191 0.000 2.112 127 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 127 Q C 0.956 176.771 176.000 -0.308 0.000 0.987 127 Q CA 1.732 57.376 55.803 -0.266 0.000 0.858 127 Q CB 0.058 28.696 28.738 -0.167 0.000 0.905 127 Q HN 0.237 nan 8.270 nan 0.000 0.420 131 H N 1.987 121.057 119.070 -0.000 0.000 2.518 131 H HA 0.050 4.606 4.556 0.000 0.000 0.289 131 H C 2.066 177.427 175.328 0.055 0.000 1.051 131 H CA 1.641 57.702 56.048 0.021 0.000 1.280 131 H CB -0.004 29.768 29.762 0.016 0.000 1.380 131 H HN 0.458 nan 8.280 nan 0.000 0.566 132 S N -0.409 115.408 115.700 0.196 0.000 2.575 132 S HA 0.117 4.587 4.470 0.000 0.000 0.215 132 S C 0.752 175.489 174.600 0.229 0.000 0.966 132 S CA -0.381 57.958 58.200 0.232 0.000 0.911 132 S CB -0.096 63.279 63.200 0.293 0.000 0.780 132 S HN -0.073 nan 8.310 nan 0.000 0.514 133 V N 3.557 123.558 119.914 0.145 0.000 2.481 133 V HA 0.343 4.463 4.120 0.000 0.000 0.286 133 V C 0.324 176.459 176.094 0.069 0.000 1.042 133 V CA -1.118 61.248 62.300 0.109 0.000 0.928 133 V CB 1.361 33.218 31.823 0.055 0.000 0.986 133 V HN 0.532 nan 8.190 nan 0.000 0.462 134 K N 2.781 123.205 120.400 0.040 0.000 2.126 134 K HA 0.440 4.760 4.320 0.000 0.000 0.257 134 K C -0.387 176.215 176.600 0.004 0.000 1.007 134 K CA -0.905 55.385 56.287 0.005 0.000 0.928 134 K CB 0.632 33.111 32.500 -0.034 0.000 1.013 134 K HN 0.225 nan 8.250 nan 0.000 0.473 135 K N 0.745 121.145 120.400 -0.001 0.000 2.511 135 K HA 0.047 4.368 4.320 0.000 0.000 0.280 135 K C 0.971 177.567 176.600 -0.007 0.000 1.008 135 K CA 1.717 58.004 56.287 -0.001 0.000 1.050 135 K CB 0.014 32.512 32.500 -0.003 0.000 0.889 135 K HN 0.927 nan 8.250 nan 0.000 0.484 136 G N 1.577 110.375 108.800 -0.004 0.000 2.195 136 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 136 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 136 G C 0.604 175.499 174.900 -0.009 0.000 0.984 136 G CA -0.035 45.062 45.100 -0.006 0.000 0.633 136 G HN 0.919 nan 8.290 nan 0.000 0.525 137 G N -0.337 108.458 108.800 -0.009 0.000 2.621 137 G HA2 0.585 4.545 3.960 0.000 0.000 0.271 137 G HA3 0.585 4.545 3.960 0.000 0.000 0.271 137 G C -0.018 174.867 174.900 -0.025 0.000 1.236 137 G CA -0.030 45.062 45.100 -0.013 0.000 0.958 137 G HN 0.540 nan 8.290 nan 0.000 0.512 138 K N -1.116 119.254 120.400 -0.050 0.000 2.340 138 K HA 0.623 4.943 4.320 0.000 0.000 0.244 138 K C -1.109 175.442 176.600 -0.081 0.000 0.973 138 K CA -0.724 55.514 56.287 -0.081 0.000 0.828 138 K CB 2.937 35.330 32.500 -0.179 0.000 1.226 138 K HN 0.387 nan 8.250 nan 0.000 0.437 139 I N 2.070 122.600 120.570 -0.067 0.000 2.466 139 I HA 0.395 4.565 4.170 0.000 0.000 0.289 139 I C -1.531 174.561 176.117 -0.041 0.000 1.026 139 I CA -0.971 60.299 61.300 -0.050 0.000 1.078 139 I CB 0.945 38.925 38.000 -0.032 0.000 1.249 139 I HN 0.455 nan 8.210 nan 0.000 0.429 140 I N 7.239 127.782 120.570 -0.046 0.000 2.436 140 I HA 0.370 4.540 4.170 0.000 0.000 0.289 140 I C -0.808 175.398 176.117 0.148 0.000 1.010 140 I CA -0.640 60.663 61.300 0.005 0.000 1.098 140 I CB 1.160 39.081 38.000 -0.131 0.000 1.266 140 I HN 0.548 nan 8.210 nan 0.000 0.434 141 C N 6.262 125.651 119.300 0.148 0.000 2.340 141 C HA 0.532 4.993 4.460 0.000 0.000 0.323 141 C C -0.212 174.880 174.990 0.171 0.000 1.260 141 C CA -0.553 58.583 59.018 0.196 0.000 1.464 141 C CB 0.453 28.259 27.740 0.110 0.000 2.156 141 C HN 0.501 nan 8.230 nan 0.000 0.476 142 F N 3.088 123.113 119.950 0.124 0.000 2.291 142 F HA 0.408 4.935 4.527 0.001 0.000 0.368 142 F C 0.727 176.490 175.800 -0.062 0.000 1.085 142 F CA 0.020 58.085 58.000 0.107 0.000 1.165 142 F CB 0.467 39.592 39.000 0.209 0.000 1.429 142 F HN 0.505 nan 8.300 nan 0.000 0.503 143 E N 4.383 124.629 120.200 0.077 0.000 2.256 143 E HA 0.431 4.781 4.350 0.000 0.000 0.267 143 E C -2.623 173.974 176.600 -0.006 0.000 0.892 143 E CA -2.009 54.384 56.400 -0.012 0.000 0.775 143 E CB 2.361 32.049 29.700 -0.020 0.000 1.207 143 E HN 0.134 nan 8.360 nan 0.000 0.420 144 P HA 0.178 nan 4.420 nan 0.000 0.278 144 P C -0.585 176.744 177.300 0.049 0.000 1.266 144 P CA -0.235 62.894 63.100 0.047 0.000 0.807 144 P CB 1.304 33.071 31.700 0.113 0.000 1.094 145 H N 0.509 119.600 119.070 0.034 0.000 2.607 145 H HA 0.124 4.680 4.556 0.000 0.000 0.248 145 H C 0.233 175.668 175.328 0.177 0.000 1.355 145 H CA -0.467 55.592 56.048 0.019 0.000 1.524 145 H CB 0.143 29.924 29.762 0.031 0.000 1.563 145 H HN 0.311 nan 8.280 nan 0.000 0.509 146 W N 2.443 123.612 121.300 -0.219 0.000 2.290 146 W HA -0.269 4.391 4.660 0.000 0.000 0.318 146 W C 2.082 178.531 176.519 -0.117 0.000 1.248 146 W CA 0.838 58.036 57.345 -0.245 0.000 1.263 146 W CB -0.879 28.174 29.460 -0.678 0.000 1.147 146 W HN 0.557 nan 8.180 nan 0.000 0.494 147 I N 1.153 121.728 120.570 0.008 0.000 2.163 147 I HA -0.305 3.865 4.170 0.000 0.000 0.243 147 I C 2.702 178.844 176.117 0.043 0.000 1.085 147 I CA 2.415 63.771 61.300 0.094 0.000 1.347 147 I CB -1.014 36.999 38.000 0.021 0.000 1.044 147 I HN -0.027 nan 8.210 nan 0.000 0.408 148 S N 0.313 115.964 115.700 -0.082 0.000 2.423 148 S HA -0.121 4.349 4.470 0.000 0.000 0.231 148 S C 1.397 176.101 174.600 0.174 0.000 1.014 148 S CA 0.385 58.673 58.200 0.148 0.000 0.965 148 S CB -0.992 62.429 63.200 0.369 0.000 0.785 148 S HN 0.641 nan 8.310 nan 0.000 0.495 152 S N 0.864 116.674 115.700 0.182 0.000 2.704 152 S HA 0.503 4.973 4.470 0.000 0.000 0.241 152 S C -0.908 173.740 174.600 0.080 0.000 1.264 152 S CA -0.005 58.257 58.200 0.102 0.000 1.236 152 S CB -0.755 62.469 63.200 0.040 0.000 0.928 152 S HN 0.417 nan 8.310 nan 0.000 0.492 153 Y N 1.058 121.450 120.300 0.153 0.000 2.446 153 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 153 Y C -0.304 175.685 175.900 0.148 0.000 0.984 153 Y CA -1.144 57.064 58.100 0.180 0.000 1.058 153 Y CB 1.426 39.971 38.460 0.142 0.000 1.220 153 Y HN 0.101 nan 8.280 nan 0.000 0.455 154 L N 5.789 127.223 121.223 0.353 0.000 2.528 154 L HA 0.472 4.812 4.340 0.000 0.000 0.267 154 L C -2.099 174.912 176.870 0.235 0.000 0.961 154 L CA -0.486 54.505 54.840 0.252 0.000 0.866 154 L CB 1.619 43.760 42.059 0.137 0.000 1.248 154 L HN 0.696 nan 8.230 nan 0.000 0.404 155 L N 4.661 126.007 121.223 0.206 0.000 2.318 155 L HA 0.335 4.676 4.340 0.000 0.000 0.277 155 L C -0.463 176.428 176.870 0.035 0.000 1.008 155 L CA -0.543 54.312 54.840 0.026 0.000 0.846 155 L CB 1.641 43.493 42.059 -0.345 0.000 1.220 155 L HN 0.642 nan 8.230 nan 0.000 0.423 156 D N 3.250 123.678 120.400 0.047 0.000 2.487 156 D HA 0.293 4.934 4.640 0.000 0.000 0.243 156 D C 1.093 177.404 176.300 0.018 0.000 1.154 156 D CA 1.845 55.872 54.000 0.045 0.000 0.876 156 D CB 0.926 41.763 40.800 0.062 0.000 1.161 156 D HN 0.832 nan 8.370 nan 0.000 0.478 157 G N 3.053 111.869 108.800 0.027 0.000 2.213 157 G HA2 -0.185 3.776 3.960 0.000 0.000 0.226 157 G HA3 -0.185 3.776 3.960 0.000 0.000 0.226 157 G C 0.030 174.943 174.900 0.022 0.000 0.992 157 G CA 0.004 45.116 45.100 0.020 0.000 0.632 157 G HN 0.547 nan 8.290 nan 0.000 0.511 158 E N 0.262 120.484 120.200 0.036 0.000 2.317 158 E HA 0.436 4.786 4.350 0.000 0.000 0.270 158 E C -0.464 176.227 176.600 0.151 0.000 0.885 158 E CA -0.773 55.673 56.400 0.077 0.000 0.760 158 E CB 1.655 31.374 29.700 0.033 0.000 1.227 158 E HN 0.330 nan 8.360 nan 0.000 0.434 159 K N 1.631 122.107 120.400 0.126 0.000 2.249 159 K HA 0.104 4.424 4.320 0.000 0.000 0.280 159 K C 1.159 177.791 176.600 0.053 0.000 1.033 159 K CA -0.120 56.213 56.287 0.077 0.000 0.946 159 K CB 1.338 33.852 32.500 0.025 0.000 1.005 159 K HN 0.492 nan 8.250 nan 0.000 0.469 160 Q N 1.665 121.425 119.800 -0.066 0.000 2.112 160 Q HA -0.244 4.097 4.340 0.000 0.000 0.206 160 Q C 1.656 177.314 176.000 -0.569 0.000 0.987 160 Q CA 2.467 57.996 55.803 -0.455 0.000 0.858 160 Q CB 0.000 28.561 28.738 -0.295 0.000 0.905 160 Q HN 0.787 nan 8.270 nan 0.000 0.420 161 S N -0.226 115.314 115.700 -0.267 0.000 2.469 161 S HA -0.139 4.331 4.470 0.000 0.000 0.238 161 S C 1.452 175.950 174.600 -0.169 0.000 0.998 161 S CA 0.982 59.058 58.200 -0.206 0.000 0.957 161 S CB -0.146 62.988 63.200 -0.110 0.000 0.764 161 S HN 0.357 nan 8.310 nan 0.000 0.514 162 E N 1.328 121.460 120.200 -0.113 0.000 2.107 162 E HA -0.011 4.339 4.350 0.000 0.000 0.191 162 E C 1.485 178.105 176.600 0.032 0.000 0.982 162 E CA 1.157 57.557 56.400 0.001 0.000 0.809 162 E CB -0.255 29.507 29.700 0.102 0.000 0.756 162 E HN 0.965 nan 8.360 nan 0.000 0.459 163 F N -1.411 118.441 119.950 -0.163 0.000 2.706 163 F HA 0.451 4.978 4.527 0.000 0.000 0.313 163 F C 0.423 176.085 175.800 -0.231 0.000 1.096 163 F CA -0.439 57.438 58.000 -0.205 0.000 1.219 163 F CB 0.587 39.386 39.000 -0.335 0.000 1.051 163 F HN -0.282 nan 8.300 nan 0.000 0.568 164 I N 2.677 122.879 120.570 -0.613 0.000 2.563 164 I HA 0.190 4.360 4.170 0.000 0.000 0.285 164 I C -0.999 174.946 176.117 -0.287 0.000 1.123 164 I CA -0.645 60.379 61.300 -0.459 0.000 1.059 164 I CB 1.821 39.436 38.000 -0.642 0.000 1.229 164 I HN -0.028 nan 8.210 nan 0.000 0.442 165 Q N 6.643 126.341 119.800 -0.170 0.000 2.566 165 Q HA 0.323 4.663 4.340 0.000 0.000 0.221 165 Q C 1.089 177.020 176.000 -0.116 0.000 1.195 165 Q CA -0.198 55.530 55.803 -0.124 0.000 0.967 165 Q CB 1.434 30.122 28.738 -0.084 0.000 1.337 165 Q HN 0.766 nan 8.270 nan 0.000 0.553 166 L N 0.387 121.545 121.223 -0.109 0.000 2.043 166 L HA -0.241 4.099 4.340 0.000 0.000 0.212 166 L C 1.998 178.824 176.870 -0.074 0.000 1.075 166 L CA 1.657 56.451 54.840 -0.075 0.000 0.752 166 L CB -0.396 41.634 42.059 -0.048 0.000 0.891 166 L HN 0.640 nan 8.230 nan 0.000 0.432 167 G N -0.557 108.203 108.800 -0.067 0.000 2.459 167 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 167 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 167 G C 1.566 176.418 174.900 -0.080 0.000 1.183 167 G CA 0.984 46.050 45.100 -0.057 0.000 0.776 167 G HN 0.214 nan 8.290 nan 0.000 0.552 168 V N 0.692 120.551 119.914 -0.092 0.000 2.295 168 V HA -0.114 4.006 4.120 0.000 0.000 0.246 168 V C 2.840 178.813 176.094 -0.202 0.000 1.049 168 V CA 1.226 63.460 62.300 -0.110 0.000 1.024 168 V CB -0.515 31.258 31.823 -0.084 0.000 0.648 168 V HN 0.206 nan 8.190 nan 0.000 0.447 169 L N -0.108 120.951 121.223 -0.273 0.000 2.079 169 L HA -0.206 4.134 4.340 0.000 0.000 0.210 169 L C 2.537 179.032 176.870 -0.625 0.000 1.081 169 L CA 1.963 56.450 54.840 -0.590 0.000 0.752 169 L CB -1.209 40.575 42.059 -0.459 0.000 0.896 169 L HN 0.477 nan 8.230 nan 0.000 0.433 170 Q N -0.843 118.811 119.800 -0.243 0.000 2.084 170 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 170 Q C 2.114 178.077 176.000 -0.060 0.000 0.978 170 Q CA 1.678 57.434 55.803 -0.077 0.000 0.844 170 Q CB 0.136 28.865 28.738 -0.015 0.000 0.898 170 Q HN 0.196 nan 8.270 nan 0.000 0.426 171 K N 0.094 120.440 120.400 -0.089 0.000 2.062 171 K HA -0.089 4.231 4.320 0.000 0.000 0.205 171 K C 1.838 178.408 176.600 -0.050 0.000 1.051 171 K CA 0.731 56.990 56.287 -0.046 0.000 0.941 171 K CB -0.398 32.076 32.500 -0.044 0.000 0.719 171 K HN 0.175 nan 8.250 nan 0.000 0.440 172 L N 0.056 121.192 121.223 -0.146 0.000 1.970 172 L HA -0.145 4.195 4.340 0.000 0.000 0.212 172 L C 1.728 178.628 176.870 0.050 0.000 1.071 172 L CA 1.871 56.639 54.840 -0.119 0.000 0.751 172 L CB -0.699 41.197 42.059 -0.272 0.000 0.889 172 L HN 0.091 nan 8.230 nan 0.000 0.432 173 F N 0.428 120.439 119.950 0.103 0.000 2.161 173 F HA -0.165 4.362 4.527 0.000 0.000 0.300 173 F C 2.558 178.400 175.800 0.070 0.000 1.089 173 F CA 1.308 59.388 58.000 0.134 0.000 1.282 173 F CB -1.213 37.894 39.000 0.179 0.000 1.010 173 F HN 0.285 nan 8.300 nan 0.000 0.485 174 E N -0.245 120.082 120.200 0.211 0.000 2.150 174 E HA -0.134 4.216 4.350 0.000 0.000 0.193 174 E C 2.323 178.979 176.600 0.094 0.000 0.985 174 E CA 1.349 57.823 56.400 0.124 0.000 0.814 174 E CB -0.175 29.574 29.700 0.081 0.000 0.752 174 E HN 0.285 nan 8.360 nan 0.000 0.466 175 S N 1.193 116.946 115.700 0.087 0.000 2.345 175 S HA -0.149 4.321 4.470 0.000 0.000 0.220 175 S C 1.501 176.147 174.600 0.078 0.000 1.031 175 S CA 1.090 59.329 58.200 0.066 0.000 0.996 175 S CB -0.298 62.930 63.200 0.048 0.000 0.882 175 S HN 0.252 nan 8.310 nan 0.000 0.445 176 D N 1.473 121.943 120.400 0.117 0.000 2.133 176 D HA -0.114 4.526 4.640 0.000 0.000 0.192 176 D C 1.997 178.342 176.300 0.075 0.000 1.001 176 D CA 1.593 55.662 54.000 0.115 0.000 0.844 176 D CB -0.771 40.143 40.800 0.189 0.000 0.944 176 D HN 0.349 nan 8.370 nan 0.000 0.447 177 T N 1.313 115.908 114.554 0.069 0.000 2.746 177 T HA -0.144 4.207 4.350 0.000 0.000 0.267 177 T C 1.884 176.601 174.700 0.029 0.000 1.039 177 T CA 0.861 62.980 62.100 0.031 0.000 1.142 177 T CB -0.100 68.784 68.868 0.027 0.000 0.866 177 T HN 0.113 nan 8.240 nan 0.000 0.444 178 Q N 0.730 120.553 119.800 0.038 0.000 2.181 178 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 178 Q C 2.163 178.177 176.000 0.024 0.000 0.980 178 Q CA 1.283 57.104 55.803 0.030 0.000 0.862 178 Q CB -0.097 28.660 28.738 0.032 0.000 0.905 178 Q HN 0.570 nan 8.270 nan 0.000 0.429 179 R N 0.694 121.211 120.500 0.028 0.000 1.616 179 R HA 0.044 4.384 4.340 0.000 0.000 0.123 179 R C 1.877 178.187 176.300 0.017 0.000 1.531 179 R CA 0.540 56.654 56.100 0.024 0.000 1.791 179 R CB -0.695 29.623 30.300 0.030 0.000 0.943 179 R HN 0.313 nan 8.270 nan 0.000 0.574 180 N N 0.664 119.376 118.700 0.020 0.000 2.242 180 N HA -0.184 4.557 4.740 0.000 0.000 0.191 180 N C 1.247 176.757 175.510 -0.001 0.000 1.005 180 N CA 1.769 54.827 53.050 0.013 0.000 0.877 180 N CB -0.207 38.294 38.487 0.022 0.000 0.983 180 N HN 0.730 nan 8.380 nan 0.000 0.439 181 G N -0.281 108.518 108.800 -0.002 0.000 2.232 181 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 181 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 181 G C -0.062 174.815 174.900 -0.038 0.000 0.996 181 G CA 0.131 45.220 45.100 -0.019 0.000 0.626 181 G HN 0.399 nan 8.290 nan 0.000 0.509 182 K N 1.466 121.844 120.400 -0.036 0.000 2.451 182 K HA 0.468 4.789 4.320 0.000 0.000 0.280 182 K C -0.485 176.040 176.600 -0.125 0.000 1.020 182 K CA 0.167 56.409 56.287 -0.075 0.000 1.008 182 K CB 0.773 33.257 32.500 -0.027 0.000 0.917 182 K HN 0.203 nan 8.250 nan 0.000 0.478 183 D N 1.671 121.946 120.400 -0.207 0.000 2.462 183 D HA 0.255 4.895 4.640 0.000 0.000 0.245 183 D C 0.801 176.798 176.300 -0.505 0.000 1.122 183 D CA -0.439 53.412 54.000 -0.248 0.000 0.864 183 D CB 1.206 41.929 40.800 -0.127 0.000 1.098 183 D HN 0.552 nan 8.370 nan 0.000 0.541 184 G N 2.859 111.184 108.800 -0.791 0.000 2.679 184 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 184 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 184 G C 0.905 175.211 174.900 -0.991 0.000 1.137 184 G CA 0.038 44.149 45.100 -1.649 0.000 0.787 184 G HN 0.420 nan 8.290 nan 0.000 0.534 185 N N 0.089 118.530 118.700 -0.433 0.000 2.282 185 N HA 0.158 4.898 4.740 0.000 0.000 0.240 185 N C 1.320 176.834 175.510 0.006 0.000 1.182 185 N CA -0.302 52.699 53.050 -0.082 0.000 0.874 185 N CB 0.826 39.335 38.487 0.036 0.000 1.126 185 N HN 0.284 nan 8.380 nan 0.000 0.516 186 I N 0.573 121.063 120.570 -0.133 0.000 2.567 186 I HA -0.079 4.092 4.170 0.000 0.000 0.257 186 I C 1.302 177.385 176.117 -0.058 0.000 1.184 186 I CA 0.250 61.508 61.300 -0.070 0.000 1.451 186 I CB -0.074 37.877 38.000 -0.082 0.000 1.089 186 I HN 0.027 nan 8.210 nan 0.000 0.441 190 I N 2.088 122.560 120.570 -0.164 0.000 2.185 190 I HA -0.193 3.977 4.170 0.000 0.000 0.246 190 I C -1.042 175.025 176.117 -0.084 0.000 1.088 190 I CA 1.845 63.126 61.300 -0.033 0.000 1.347 190 I CB -1.760 36.235 38.000 -0.008 0.000 1.041 190 I HN 0.069 nan 8.210 nan 0.000 0.415 191 P HA -0.122 nan 4.420 nan 0.000 0.215 191 P C 2.217 179.437 177.300 -0.134 0.000 1.153 191 P CA 1.444 64.461 63.100 -0.139 0.000 0.853 191 P CB 0.042 31.649 31.700 -0.155 0.000 0.788 192 I N -2.520 117.925 120.570 -0.207 0.000 2.202 192 I HA -0.271 3.899 4.170 0.000 0.000 0.242 192 I C 2.244 178.295 176.117 -0.109 0.000 1.091 192 I CA 1.562 62.739 61.300 -0.204 0.000 1.368 192 I CB -0.846 36.963 38.000 -0.318 0.000 1.058 192 I HN -0.066 nan 8.210 nan 0.000 0.410 193 Y N 0.346 120.608 120.300 -0.064 0.000 2.181 193 Y HA -0.220 4.331 4.550 0.000 0.000 0.288 193 Y C 2.363 178.224 175.900 -0.066 0.000 1.146 193 Y CA 0.885 58.947 58.100 -0.063 0.000 1.164 193 Y CB -0.951 37.468 38.460 -0.068 0.000 0.982 193 Y HN 0.067 nan 8.280 nan 0.000 0.515 194 L N -0.829 120.445 121.223 0.085 0.000 2.083 194 L HA -0.202 4.138 4.340 0.000 0.000 0.209 194 L C 2.696 179.561 176.870 -0.007 0.000 1.083 194 L CA 1.819 56.667 54.840 0.014 0.000 0.752 194 L CB -1.279 40.767 42.059 -0.022 0.000 0.899 194 L HN 0.217 nan 8.230 nan 0.000 0.433 195 S N -0.718 114.972 115.700 -0.017 0.000 2.345 195 S HA -0.191 4.279 4.470 0.000 0.000 0.220 195 S C 1.823 176.418 174.600 -0.007 0.000 1.031 195 S CA 1.368 59.554 58.200 -0.024 0.000 0.996 195 S CB -0.142 63.034 63.200 -0.040 0.000 0.882 195 S HN 0.572 nan 8.310 nan 0.000 0.445 196 E N 0.587 120.794 120.200 0.012 0.000 2.209 196 E HA -0.094 4.256 4.350 0.000 0.000 0.196 196 E C 1.682 178.287 176.600 0.008 0.000 0.993 196 E CA 0.937 57.348 56.400 0.019 0.000 0.819 196 E CB -0.256 29.474 29.700 0.050 0.000 0.745 196 E HN 0.504 nan 8.360 nan 0.000 0.477 197 L N -0.219 121.005 121.223 0.001 0.000 2.591 197 L HA 0.131 4.471 4.340 0.000 0.000 0.228 197 L C 1.316 178.171 176.870 -0.025 0.000 1.133 197 L CA 0.309 55.135 54.840 -0.023 0.000 0.880 197 L CB -0.017 42.014 42.059 -0.047 0.000 1.033 197 L HN 0.297 nan 8.230 nan 0.000 0.450 198 G N -0.014 108.776 108.800 -0.016 0.000 2.143 198 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 198 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 198 G C 0.290 175.179 174.900 -0.017 0.000 0.981 198 G CA 0.078 45.170 45.100 -0.014 0.000 0.665 198 G HN 0.105 nan 8.290 nan 0.000 0.528 199 V N 1.184 121.084 119.914 -0.024 0.000 2.843 199 V HA 0.396 4.516 4.120 0.000 0.000 0.305 199 V C 0.677 176.758 176.094 -0.021 0.000 1.065 199 V CA 0.028 62.313 62.300 -0.024 0.000 1.116 199 V CB 1.347 33.152 31.823 -0.031 0.000 0.968 199 V HN 0.275 nan 8.190 nan 0.000 0.487 200 K N 2.713 123.105 120.400 -0.014 0.000 2.166 200 K HA 0.406 4.726 4.320 0.000 0.000 0.245 200 K C 0.283 176.880 176.600 -0.006 0.000 0.967 200 K CA -0.851 55.431 56.287 -0.010 0.000 0.863 200 K CB 0.776 33.275 32.500 -0.002 0.000 1.107 200 K HN 0.697 nan 8.250 nan 0.000 0.436 201 N N 0.679 119.375 118.700 -0.007 0.000 2.727 201 N HA -0.212 4.528 4.740 0.000 0.000 0.249 201 N C -0.385 175.105 175.510 -0.033 0.000 1.048 201 N CA 0.583 53.634 53.050 0.001 0.000 0.714 201 N CB -1.383 37.128 38.487 0.041 0.000 0.959 201 N HN 0.528 nan 8.380 nan 0.000 0.544 202 I N 0.429 120.953 120.570 -0.078 0.000 2.692 202 I HA 0.071 4.241 4.170 0.000 0.000 0.284 202 I C 0.811 176.775 176.117 -0.255 0.000 1.159 202 I CA 0.622 61.826 61.300 -0.160 0.000 1.423 202 I CB 0.601 38.524 38.000 -0.128 0.000 1.380 202 I HN 0.157 nan 8.210 nan 0.000 0.580 203 E N 5.068 124.962 120.200 -0.509 0.000 2.363 203 E HA 0.402 4.752 4.350 0.000 0.000 0.281 203 E C -2.052 174.099 176.600 -0.747 0.000 0.953 203 E CA -0.719 55.331 56.400 -0.583 0.000 0.778 203 E CB 2.218 31.579 29.700 -0.565 0.000 1.220 203 E HN 0.700 nan 8.360 nan 0.000 0.431 204 C N 3.923 123.005 119.300 -0.363 0.000 2.563 204 C HA 0.752 5.212 4.460 0.000 0.000 0.314 204 C C -1.091 173.879 174.990 -0.034 0.000 1.199 204 C CA -0.331 58.561 59.018 -0.210 0.000 1.564 204 C CB 0.589 28.239 27.740 -0.151 0.000 2.173 204 C HN 0.767 nan 8.230 nan 0.000 0.485 205 R N 3.758 124.314 120.500 0.093 0.000 2.795 205 R HA 0.694 5.034 4.340 0.000 0.000 0.275 205 R C -1.521 174.860 176.300 0.135 0.000 0.981 205 R CA -0.674 55.530 56.100 0.173 0.000 0.917 205 R CB 2.043 32.553 30.300 0.349 0.000 1.202 205 R HN 0.558 nan 8.270 nan 0.000 0.469 206 V N 1.114 121.084 119.914 0.093 0.000 2.472 206 V HA 0.183 4.303 4.120 0.000 0.000 0.290 206 V C 0.626 176.706 176.094 -0.023 0.000 1.037 206 V CA -0.613 61.712 62.300 0.042 0.000 0.908 206 V CB 1.643 33.466 31.823 -0.000 0.000 0.985 206 V HN 0.794 nan 8.190 nan 0.000 0.454 207 S N 2.375 118.084 115.700 0.015 0.000 2.537 207 S HA -0.008 4.462 4.470 0.000 0.000 0.286 207 S C 1.116 175.532 174.600 -0.308 0.000 1.299 207 S CA -0.189 57.947 58.200 -0.107 0.000 1.067 207 S CB 0.265 63.565 63.200 0.167 0.000 0.864 207 S HN 0.964 nan 8.310 nan 0.000 0.494 208 D N 3.205 123.217 120.400 -0.646 0.000 2.378 208 D HA -0.039 4.601 4.640 0.000 0.000 0.227 208 D C 0.414 176.579 176.300 -0.227 0.000 1.012 208 D CA 0.135 53.894 54.000 -0.401 0.000 0.905 208 D CB -0.158 40.376 40.800 -0.443 0.000 0.895 208 D HN 0.337 nan 8.370 nan 0.000 0.532 209 K N 0.413 120.701 120.400 -0.186 0.000 2.484 209 K HA 0.216 4.536 4.320 0.000 0.000 0.280 209 K C -1.080 175.423 176.600 -0.162 0.000 1.013 209 K CA -0.106 56.103 56.287 -0.131 0.000 1.029 209 K CB 0.665 33.096 32.500 -0.115 0.000 0.902 209 K HN -0.086 nan 8.250 nan 0.000 0.481 210 V N 5.084 124.924 119.914 -0.123 0.000 2.524 210 V HA 0.250 4.371 4.120 0.000 0.000 0.297 210 V C -0.901 175.161 176.094 -0.053 0.000 1.035 210 V CA -1.074 61.154 62.300 -0.120 0.000 0.867 210 V CB 1.791 33.558 31.823 -0.093 0.000 1.004 210 V HN 0.856 nan 8.190 nan 0.000 0.426 211 N N 3.918 122.587 118.700 -0.052 0.000 2.499 211 N HA 0.575 5.316 4.740 0.000 0.000 0.281 211 N C -1.101 174.524 175.510 0.192 0.000 1.098 211 N CA -0.348 52.734 53.050 0.052 0.000 0.979 211 N CB 1.191 39.707 38.487 0.047 0.000 1.121 211 N HN 0.603 nan 8.380 nan 0.000 0.466 212 F N 3.117 123.071 119.950 0.006 0.000 2.610 212 F HA 0.408 4.935 4.527 0.000 0.000 0.355 212 F C -1.419 174.393 175.800 0.020 0.000 1.140 212 F CA -1.592 56.417 58.000 0.015 0.000 1.037 212 F CB 0.498 39.495 39.000 -0.005 0.000 1.287 212 F HN 0.292 nan 8.300 nan 0.000 0.457 213 L N 6.344 127.598 121.223 0.052 0.000 2.363 213 L HA 0.309 4.649 4.340 0.000 0.000 0.286 213 L C -0.276 176.339 176.870 -0.424 0.000 1.106 213 L CA 0.271 55.031 54.840 -0.133 0.000 0.859 213 L CB -0.227 41.858 42.059 0.045 0.000 1.223 213 L HN 0.468 nan 8.230 nan 0.000 0.446 214 D N 2.225 122.138 120.400 -0.811 0.000 2.365 214 D HA 0.021 4.661 4.640 0.000 0.000 0.237 214 D C 1.075 177.117 176.300 -0.429 0.000 1.190 214 D CA 0.256 53.693 54.000 -0.940 0.000 0.867 214 D CB 1.501 41.655 40.800 -1.076 0.000 1.050 214 D HN 0.594 nan 8.370 nan 0.000 0.491 215 S N 3.518 119.078 115.700 -0.234 0.000 2.493 215 S HA -0.086 4.384 4.470 0.000 0.000 0.243 215 S C 0.836 175.349 174.600 -0.146 0.000 0.991 215 S CA 0.520 58.648 58.200 -0.121 0.000 0.957 215 S CB -0.079 63.117 63.200 -0.007 0.000 0.756 215 S HN 0.486 nan 8.310 nan 0.000 0.521 219 H N 1.401 120.459 119.070 -0.019 0.000 3.017 219 H HA 0.181 4.737 4.556 0.000 0.000 0.346 219 H C 0.044 175.359 175.328 -0.022 0.000 1.286 219 H CA -0.474 55.565 56.048 -0.016 0.000 1.120 219 H CB 1.536 31.279 29.762 -0.032 0.000 1.860 219 H HN 0.238 nan 8.280 nan 0.000 0.542 220 N N 0.940 119.480 118.700 -0.267 0.000 2.272 220 N HA -0.136 4.604 4.740 0.000 0.000 0.185 220 N C 0.707 176.305 175.510 0.146 0.000 1.014 220 N CA 1.063 54.082 53.050 -0.052 0.000 0.870 220 N CB 0.043 38.449 38.487 -0.136 0.000 0.975 220 N HN 0.524 nan 8.380 nan 0.000 0.433 221 D N 0.576 121.231 120.400 0.425 0.000 2.144 221 D HA -0.126 4.514 4.640 0.000 0.000 0.199 221 D C 1.863 178.211 176.300 0.080 0.000 0.984 221 D CA 0.811 54.923 54.000 0.187 0.000 0.834 221 D CB -0.009 40.829 40.800 0.065 0.000 0.955 221 D HN 0.167 nan 8.370 nan 0.000 0.465 222 K N 0.831 121.268 120.400 0.062 0.000 2.057 222 K HA -0.088 4.232 4.320 0.000 0.000 0.206 222 K C 1.519 178.133 176.600 0.024 0.000 1.050 222 K CA 0.718 56.997 56.287 -0.013 0.000 0.935 222 K CB -0.066 32.384 32.500 -0.083 0.000 0.715 222 K HN 0.045 nan 8.250 nan 0.000 0.439 223 N N 1.794 120.514 118.700 0.033 0.000 2.120 223 N HA -0.148 4.592 4.740 0.000 0.000 0.188 223 N C 1.367 176.930 175.510 0.088 0.000 1.024 223 N CA 1.299 54.380 53.050 0.052 0.000 0.852 223 N CB -0.503 37.996 38.487 0.021 0.000 1.003 223 N HN 0.242 nan 8.380 nan 0.000 0.424 224 D N 0.745 121.182 120.400 0.063 0.000 2.178 224 D HA -0.109 4.531 4.640 0.000 0.000 0.201 224 D C 2.047 178.374 176.300 0.046 0.000 0.980 224 D CA 0.340 54.370 54.000 0.049 0.000 0.842 224 D CB -0.259 40.566 40.800 0.043 0.000 0.948 224 D HN 0.149 nan 8.370 nan 0.000 0.472 225 L N -0.018 121.237 121.223 0.053 0.000 2.027 225 L HA -0.174 4.167 4.340 0.000 0.000 0.206 225 L C 2.218 179.119 176.870 0.052 0.000 1.074 225 L CA 1.560 56.427 54.840 0.044 0.000 0.745 225 L CB -1.077 41.004 42.059 0.037 0.000 0.898 225 L HN -0.010 nan 8.230 nan 0.000 0.433 226 Y N 0.510 120.799 120.300 -0.018 0.000 2.165 226 Y HA -0.339 4.211 4.550 0.000 0.000 0.286 226 Y C 2.850 178.744 175.900 -0.011 0.000 1.155 226 Y CA 2.463 60.553 58.100 -0.018 0.000 1.164 226 Y CB -0.478 37.965 38.460 -0.027 0.000 0.978 226 Y HN 0.545 nan 8.280 nan 0.000 0.513 227 Q N -0.613 119.161 119.800 -0.043 0.000 2.050 227 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 227 Q C 2.285 178.208 176.000 -0.128 0.000 0.980 227 Q CA 2.265 58.010 55.803 -0.096 0.000 0.840 227 Q CB -0.253 28.485 28.738 0.000 0.000 0.898 227 Q HN 0.487 nan 8.270 nan 0.000 0.424 228 S N 0.632 116.287 115.700 -0.075 0.000 2.356 228 S HA -0.141 4.330 4.470 0.000 0.000 0.223 228 S C 1.818 176.371 174.600 -0.078 0.000 1.032 228 S CA 1.007 59.176 58.200 -0.053 0.000 1.005 228 S CB -0.295 62.894 63.200 -0.017 0.000 0.867 228 S HN 0.270 nan 8.310 nan 0.000 0.449 229 L N 1.859 123.012 121.223 -0.116 0.000 2.012 229 L HA -0.099 4.241 4.340 0.000 0.000 0.210 229 L C 2.262 179.017 176.870 -0.192 0.000 1.073 229 L CA 1.721 56.486 54.840 -0.124 0.000 0.748 229 L CB -0.596 41.385 42.059 -0.130 0.000 0.891 229 L HN 0.123 nan 8.230 nan 0.000 0.431 230 K N -0.298 119.906 120.400 -0.326 0.000 2.103 230 K HA -0.095 4.225 4.320 0.000 0.000 0.204 230 K C 1.878 178.394 176.600 -0.141 0.000 1.052 230 K CA 0.983 57.100 56.287 -0.283 0.000 0.945 230 K CB -0.300 31.967 32.500 -0.388 0.000 0.722 230 K HN 0.483 nan 8.250 nan 0.000 0.443 231 E N 0.869 121.005 120.200 -0.108 0.000 2.409 231 E HA -0.124 4.226 4.350 0.000 0.000 0.198 231 E C 1.330 177.924 176.600 -0.010 0.000 1.024 231 E CA 0.459 56.830 56.400 -0.048 0.000 0.861 231 E CB 0.160 29.837 29.700 -0.038 0.000 0.788 231 E HN 0.220 nan 8.360 nan 0.000 0.521 232 E N -0.549 119.647 120.200 -0.006 0.000 2.442 232 E HA 0.006 4.356 4.350 0.000 0.000 0.195 232 E C 1.233 177.851 176.600 0.031 0.000 1.030 232 E CA 0.596 57.028 56.400 0.053 0.000 0.869 232 E CB 0.927 30.683 29.700 0.093 0.000 0.857 232 E HN 0.374 nan 8.360 nan 0.000 0.505 233 G N 1.311 110.096 108.800 -0.025 0.000 2.159 233 G HA2 -0.204 3.756 3.960 0.000 0.000 0.227 233 G HA3 -0.204 3.756 3.960 0.000 0.000 0.227 233 G C 0.319 175.165 174.900 -0.090 0.000 0.986 233 G CA -0.115 44.960 45.100 -0.043 0.000 0.651 233 G HN 0.141 nan 8.290 nan 0.000 0.523 234 I N 1.072 121.571 120.570 -0.119 0.000 2.668 234 I HA 0.347 4.517 4.170 0.000 0.000 0.285 234 I C 1.673 177.542 176.117 -0.413 0.000 1.168 234 I CA 1.354 62.527 61.300 -0.213 0.000 1.424 234 I CB -0.284 37.611 38.000 -0.176 0.000 1.377 234 I HN 1.539 nan 8.210 nan 0.000 0.560 235 A N 4.635 127.059 122.820 -0.659 0.000 2.791 235 A HA -0.108 4.212 4.320 0.000 0.000 0.292 235 A C 0.958 178.411 177.584 -0.219 0.000 1.487 235 A CA 0.693 52.217 52.037 -0.855 0.000 0.760 235 A CB -2.079 16.039 19.000 -1.470 0.000 1.031 235 A HN 1.111 nan 8.150 nan 0.000 0.503 236 G N -0.602 108.107 108.800 -0.152 0.000 2.572 236 G HA2 0.440 4.400 3.960 0.000 0.000 0.261 236 G HA3 0.440 4.400 3.960 0.000 0.000 0.261 236 G C -0.117 174.567 174.900 -0.360 0.000 1.197 236 G CA 0.304 45.332 45.100 -0.119 0.000 0.870 236 G HN 0.557 nan 8.290 nan 0.000 0.548 237 D N 0.689 120.626 120.400 -0.771 0.000 2.417 237 D HA 0.088 4.728 4.640 0.000 0.000 0.250 237 D C -0.576 175.421 176.300 -0.504 0.000 1.166 237 D CA -1.372 51.893 54.000 -1.224 0.000 0.881 237 D CB 1.670 41.783 40.800 -1.144 0.000 1.164 237 D HN 0.098 nan 8.370 nan 0.000 0.467 238 P HA 0.023 nan 4.420 nan 0.000 0.223 238 P C 0.812 178.119 177.300 0.012 0.000 1.151 238 P CA 0.739 63.724 63.100 -0.192 0.000 0.787 238 P CB 0.279 31.667 31.700 -0.521 0.000 0.788 239 G N 0.947 109.711 108.800 -0.060 0.000 2.584 239 G HA2 -0.246 3.715 3.960 0.000 0.000 0.229 239 G HA3 -0.246 3.715 3.960 0.000 0.000 0.229 239 G C -0.885 174.076 174.900 0.102 0.000 1.320 239 G CA -0.061 45.050 45.100 0.019 0.000 0.891 239 G HN 0.494 nan 8.290 nan 0.000 0.573 240 D N 0.302 120.743 120.400 0.069 0.000 2.520 240 D HA 0.204 4.844 4.640 0.000 0.000 0.243 240 D C 1.572 177.860 176.300 -0.021 0.000 1.160 240 D CA 1.003 55.022 54.000 0.032 0.000 0.877 240 D CB 0.762 41.575 40.800 0.023 0.000 1.150 240 D HN 0.705 nan 8.370 nan 0.000 0.494 241 K N 3.079 123.357 120.400 -0.204 0.000 2.009 241 K HA -0.296 4.024 4.320 0.000 0.000 0.210 241 K C 1.783 178.183 176.600 -0.332 0.000 1.049 241 K CA 1.543 57.413 56.287 -0.695 0.000 0.929 241 K CB -0.035 31.986 32.500 -0.798 0.000 0.714 241 K HN 0.678 nan 8.250 nan 0.000 0.440 242 Q N 0.424 120.131 119.800 -0.154 0.000 2.030 242 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 242 Q C 2.209 178.207 176.000 -0.003 0.000 0.986 242 Q CA 1.937 57.708 55.803 -0.054 0.000 0.843 242 Q CB -0.013 28.712 28.738 -0.022 0.000 0.904 242 Q HN 0.442 nan 8.270 nan 0.000 0.420 243 Q N -0.671 119.138 119.800 0.014 0.000 2.096 243 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 243 Q C 1.898 177.933 176.000 0.059 0.000 0.982 243 Q CA 1.567 57.391 55.803 0.035 0.000 0.850 243 Q CB -0.206 28.558 28.738 0.042 0.000 0.901 243 Q HN 0.401 nan 8.270 nan 0.000 0.422 244 F N 0.597 120.513 119.950 -0.057 0.000 2.051 244 F HA -0.259 4.269 4.527 0.000 0.000 0.296 244 F C 2.099 177.878 175.800 -0.035 0.000 1.122 244 F CA 1.395 59.383 58.000 -0.020 0.000 1.201 244 F CB -0.340 38.683 39.000 0.038 0.000 0.978 244 F HN -0.194 nan 8.300 nan 0.000 0.472 245 V N 0.752 120.774 119.914 0.180 0.000 2.287 245 V HA -0.333 3.787 4.120 0.000 0.000 0.248 245 V C 2.243 178.335 176.094 -0.004 0.000 1.053 245 V CA 2.398 64.735 62.300 0.062 0.000 1.027 245 V CB -0.948 30.871 31.823 -0.006 0.000 0.646 245 V HN 0.395 nan 8.190 nan 0.000 0.447 246 E N 0.006 120.213 120.200 0.011 0.000 2.038 246 E HA -0.273 4.077 4.350 0.000 0.000 0.195 246 E C 2.444 179.024 176.600 -0.033 0.000 1.000 246 E CA 1.426 57.830 56.400 0.007 0.000 0.803 246 E CB -0.296 29.412 29.700 0.014 0.000 0.750 246 E HN 0.451 nan 8.360 nan 0.000 0.448 247 R N 0.532 120.990 120.500 -0.070 0.000 2.117 247 R HA -0.191 4.149 4.340 0.000 0.000 0.243 247 R C 2.271 178.493 176.300 -0.130 0.000 1.143 247 R CA 1.073 57.113 56.100 -0.100 0.000 0.968 247 R CB -0.131 30.088 30.300 -0.135 0.000 0.863 247 R HN 0.093 nan 8.270 nan 0.000 0.444 248 L N 0.502 121.606 121.223 -0.199 0.000 2.072 248 L HA -0.067 4.273 4.340 0.000 0.000 0.205 248 L C 2.103 178.926 176.870 -0.078 0.000 1.079 248 L CA 1.406 56.138 54.840 -0.180 0.000 0.752 248 L CB -0.266 41.642 42.059 -0.251 0.000 0.906 248 L HN 0.212 nan 8.230 nan 0.000 0.436 249 I N -0.728 119.815 120.570 -0.045 0.000 2.264 249 I HA -0.320 3.851 4.170 0.000 0.000 0.248 249 I C 2.349 178.464 176.117 -0.002 0.000 1.111 249 I CA 1.222 62.521 61.300 -0.002 0.000 1.382 249 I CB -0.516 37.504 38.000 0.034 0.000 1.060 249 I HN 0.246 nan 8.210 nan 0.000 0.418 250 A N 0.467 123.280 122.820 -0.011 0.000 2.216 250 A HA -0.103 4.218 4.320 0.000 0.000 0.214 250 A C 2.157 179.740 177.584 -0.002 0.000 1.160 250 A CA 1.026 53.060 52.037 -0.004 0.000 0.725 250 A CB -0.484 18.512 19.000 -0.008 0.000 0.784 250 A HN 0.385 nan 8.150 nan 0.000 0.472 251 R N -1.803 118.692 120.500 -0.009 0.000 2.362 251 R HA 0.268 4.609 4.340 0.000 0.000 0.227 251 R C 1.122 177.429 176.300 0.011 0.000 0.905 251 R CA 0.585 56.688 56.100 0.005 0.000 1.067 251 R CB 0.305 30.607 30.300 0.002 0.000 1.078 251 R HN 0.583 nan 8.270 nan 0.000 0.516 252 G N 0.374 109.178 108.800 0.006 0.000 2.205 252 G HA2 -0.179 3.782 3.960 0.000 0.000 0.180 252 G HA3 -0.179 3.782 3.960 0.000 0.000 0.180 252 G C -0.015 174.887 174.900 0.004 0.000 1.004 252 G CA -0.656 44.450 45.100 0.009 0.000 0.670 252 G HN 0.053 nan 8.290 nan 0.000 0.496 253 L N 1.690 122.911 121.223 -0.004 0.000 2.416 253 L HA 0.675 5.015 4.340 0.000 0.000 0.262 253 L C 1.544 178.423 176.870 0.015 0.000 1.093 253 L CA -0.310 54.527 54.840 -0.006 0.000 0.801 253 L CB 1.242 43.285 42.059 -0.027 0.000 1.191 253 L HN 0.351 nan 8.230 nan 0.000 0.459 254 T N -2.968 111.601 114.554 0.025 0.000 2.810 254 T HA 0.069 4.419 4.350 0.000 0.000 0.277 254 T C 0.791 175.544 174.700 0.088 0.000 0.973 254 T CA -0.101 62.036 62.100 0.063 0.000 0.949 254 T CB 0.541 69.447 68.868 0.064 0.000 1.075 254 T HN 0.540 nan 8.240 nan 0.000 0.537 255 Y N 0.337 120.645 120.300 0.012 0.000 2.263 255 Y HA -0.013 4.538 4.550 0.000 0.000 0.292 255 Y C 2.081 177.999 175.900 0.031 0.000 1.130 255 Y CA 1.741 59.852 58.100 0.019 0.000 1.179 255 Y CB -0.343 38.124 38.460 0.012 0.000 0.998 255 Y HN 0.646 nan 8.280 nan 0.000 0.532 256 D N -0.049 120.402 120.400 0.085 0.000 2.097 256 D HA -0.182 4.458 4.640 0.000 0.000 0.197 256 D C 1.599 177.869 176.300 -0.048 0.000 0.984 256 D CA 1.539 55.543 54.000 0.007 0.000 0.826 256 D CB -0.472 40.376 40.800 0.080 0.000 0.973 256 D HN 0.555 nan 8.370 nan 0.000 0.460 257 N N 0.718 119.408 118.700 -0.018 0.000 2.120 257 N HA -0.134 4.606 4.740 0.000 0.000 0.188 257 N C 1.890 177.388 175.510 -0.020 0.000 1.024 257 N CA 1.031 54.069 53.050 -0.019 0.000 0.852 257 N CB 0.026 38.504 38.487 -0.015 0.000 1.003 257 N HN 0.056 nan 8.380 nan 0.000 0.424 258 A N 1.258 124.055 122.820 -0.038 0.000 1.933 258 A HA -0.098 4.222 4.320 0.000 0.000 0.218 258 A C 2.149 179.760 177.584 0.046 0.000 1.175 258 A CA 0.905 52.945 52.037 0.004 0.000 0.628 258 A CB -0.653 18.322 19.000 -0.041 0.000 0.814 258 A HN 0.263 nan 8.150 nan 0.000 0.444 259 L N -0.841 120.296 121.223 -0.143 0.000 2.027 259 L HA -0.154 4.186 4.340 0.000 0.000 0.206 259 L C 2.983 179.862 176.870 0.015 0.000 1.074 259 L CA 1.204 55.966 54.840 -0.129 0.000 0.745 259 L CB -0.400 41.459 42.059 -0.334 0.000 0.898 259 L HN 0.433 nan 8.230 nan 0.000 0.433 260 A N -0.753 122.062 122.820 -0.010 0.000 1.978 260 A HA -0.302 4.018 4.320 0.000 0.000 0.220 260 A C 2.086 179.683 177.584 0.022 0.000 1.170 260 A CA 1.930 53.968 52.037 0.003 0.000 0.636 260 A CB -0.505 18.488 19.000 -0.011 0.000 0.810 260 A HN 0.521 nan 8.150 nan 0.000 0.448 261 Q N -1.429 118.417 119.800 0.077 0.000 2.079 261 Q HA -0.178 4.163 4.340 0.000 0.000 0.200 261 Q C 1.837 177.902 176.000 0.108 0.000 0.974 261 Q CA 2.142 58.028 55.803 0.138 0.000 0.840 261 Q CB -0.638 28.252 28.738 0.253 0.000 0.898 261 Q HN 0.697 nan 8.270 nan 0.000 0.430 262 Y N 1.204 121.480 120.300 -0.041 0.000 2.070 262 Y HA -0.203 4.347 4.550 0.000 0.000 0.280 262 Y C 1.812 177.523 175.900 -0.315 0.000 1.148 262 Y CA 2.410 60.194 58.100 -0.526 0.000 1.125 262 Y CB -0.282 37.932 38.460 -0.410 0.000 0.975 262 Y HN 0.255 nan 8.280 nan 0.000 0.492 263 E N -0.064 120.020 120.200 -0.195 0.000 2.160 263 E HA -0.241 4.109 4.350 0.000 0.000 0.195 263 E C 2.278 178.772 176.600 -0.177 0.000 0.991 263 E CA 0.911 57.189 56.400 -0.204 0.000 0.810 263 E CB -0.315 29.368 29.700 -0.029 0.000 0.742 263 E HN 0.609 nan 8.360 nan 0.000 0.466 264 A N 1.542 124.291 122.820 -0.118 0.000 1.855 264 A HA -0.208 4.112 4.320 0.000 0.000 0.215 264 A C 1.944 179.522 177.584 -0.011 0.000 1.191 264 A CA 1.243 53.254 52.037 -0.043 0.000 0.613 264 A CB -0.330 18.648 19.000 -0.038 0.000 0.829 264 A HN 0.135 nan 8.150 nan 0.000 0.442 265 E N -0.610 119.530 120.200 -0.101 0.000 2.153 265 E HA -0.184 4.166 4.350 0.000 0.000 0.194 265 E C 1.935 178.465 176.600 -0.117 0.000 0.988 265 E CA 1.159 57.519 56.400 -0.067 0.000 0.811 265 E CB -0.279 29.320 29.700 -0.167 0.000 0.746 265 E HN 0.495 nan 8.360 nan 0.000 0.466 266 L N 1.369 122.392 121.223 -0.334 0.000 2.017 266 L HA -0.165 4.175 4.340 0.000 0.000 0.208 266 L C 2.477 179.337 176.870 -0.016 0.000 1.073 266 L CA 1.668 56.345 54.840 -0.272 0.000 0.745 266 L CB -0.298 41.448 42.059 -0.521 0.000 0.894 266 L HN -0.106 nan 8.230 nan 0.000 0.432 267 R N -0.999 119.494 120.500 -0.011 0.000 2.083 267 R HA -0.234 4.106 4.340 0.000 0.000 0.237 267 R C 2.181 178.561 176.300 0.134 0.000 1.137 267 R CA 1.892 58.026 56.100 0.056 0.000 0.951 267 R CB -1.037 29.303 30.300 0.068 0.000 0.851 267 R HN 0.422 nan 8.270 nan 0.000 0.434 268 F N 0.294 120.235 119.950 -0.015 0.000 2.102 268 F HA -0.143 4.384 4.527 0.000 0.000 0.298 268 F C 1.872 177.638 175.800 -0.057 0.000 1.105 268 F CA 1.038 58.978 58.000 -0.101 0.000 1.239 268 F CB -1.142 37.851 39.000 -0.010 0.000 0.991 268 F HN 0.110 nan 8.300 nan 0.000 0.474 269 F N 1.399 121.319 119.950 -0.050 0.000 2.126 269 F HA -0.197 4.330 4.527 0.000 0.000 0.299 269 F C 2.206 177.968 175.800 -0.064 0.000 1.096 269 F CA 1.963 59.878 58.000 -0.142 0.000 1.255 269 F CB -0.571 38.347 39.000 -0.138 0.000 0.997 269 F HN -0.089 nan 8.300 nan 0.000 0.479 270 K N -0.562 119.770 120.400 -0.113 0.000 2.365 270 K HA 0.142 4.462 4.320 0.000 0.000 0.197 270 K C 2.039 178.588 176.600 -0.085 0.000 1.042 270 K CA 0.663 56.837 56.287 -0.188 0.000 0.987 270 K CB -0.103 32.360 32.500 -0.063 0.000 0.779 270 K HN 0.320 nan 8.250 nan 0.000 0.484 271 A N 0.866 123.669 122.820 -0.029 0.000 1.956 271 A HA 0.059 4.379 4.320 0.000 0.000 0.212 271 A C 0.752 178.298 177.584 -0.063 0.000 1.188 271 A CA 0.009 52.037 52.037 -0.015 0.000 0.675 271 A CB 0.051 19.011 19.000 -0.067 0.000 0.845 271 A HN 0.177 nan 8.150 nan 0.000 0.455 272 L N 1.711 122.896 121.223 -0.063 0.000 2.331 272 L HA 0.513 4.853 4.340 0.000 0.000 0.278 272 L C -0.377 176.466 176.870 -0.045 0.000 1.106 272 L CA 0.125 54.897 54.840 -0.112 0.000 0.824 272 L CB 0.229 42.241 42.059 -0.077 0.000 1.142 272 L HN 0.644 nan 8.230 nan 0.000 0.443 273 H N 1.940 121.022 119.070 0.021 0.000 2.948 273 H HA 0.307 4.863 4.556 0.000 0.000 0.315 273 H C 0.259 175.316 175.328 -0.451 0.000 1.360 273 H CA -0.873 55.103 56.048 -0.120 0.000 1.125 273 H CB 0.161 29.856 29.762 -0.113 0.000 1.844 273 H HN 0.399 nan 8.280 nan 0.000 0.529 274 L N 0.086 120.840 121.223 -0.782 0.000 2.137 274 L HA -0.159 4.182 4.340 0.000 0.000 0.213 274 L C 1.085 177.745 176.870 -0.350 0.000 1.085 274 L CA 2.121 56.427 54.840 -0.891 0.000 0.760 274 L CB -0.924 40.737 42.059 -0.663 0.000 0.893 274 L HN 0.762 nan 8.230 nan 0.000 0.434 275 H N -1.770 117.291 119.070 -0.014 0.000 2.548 275 H HA 0.262 4.818 4.556 0.000 0.000 0.265 275 H C 1.167 176.483 175.328 -0.021 0.000 0.969 275 H CA 0.259 56.339 56.048 0.053 0.000 1.155 275 H CB -0.207 29.645 29.762 0.149 0.000 1.394 275 H HN 0.272 nan 8.280 nan 0.000 0.570 276 S N -0.311 115.321 115.700 -0.113 0.000 2.608 276 S HA 0.251 4.722 4.470 0.000 0.000 0.261 276 S C 0.438 174.998 174.600 -0.066 0.000 1.314 276 S CA -0.512 57.574 58.200 -0.190 0.000 0.992 276 S CB 0.997 63.978 63.200 -0.364 0.000 0.935 276 S HN 0.175 nan 8.310 nan 0.000 0.564 277 S N 1.012 116.704 115.700 -0.012 0.000 2.566 277 S HA 0.558 5.028 4.470 0.000 0.000 0.324 277 S C -1.067 173.612 174.600 0.132 0.000 1.081 277 S CA -0.536 57.710 58.200 0.076 0.000 1.105 277 S CB 0.343 63.622 63.200 0.132 0.000 0.981 277 S HN 0.468 nan 8.310 nan 0.000 0.464 278 L N 5.206 126.542 121.223 0.188 0.000 2.386 278 L HA 0.761 5.102 4.340 0.000 0.000 0.271 278 L C -1.373 175.687 176.870 0.317 0.000 0.993 278 L CA -0.493 54.486 54.840 0.230 0.000 0.819 278 L CB 1.880 44.073 42.059 0.225 0.000 1.294 278 L HN 0.386 nan 8.230 nan 0.000 0.414 279 V N 4.793 124.865 119.914 0.263 0.000 2.444 279 V HA 0.452 4.573 4.120 0.000 0.000 0.294 279 V C -1.371 174.836 176.094 0.188 0.000 1.022 279 V CA -0.636 61.785 62.300 0.202 0.000 0.850 279 V CB 1.190 33.047 31.823 0.056 0.000 0.992 279 V HN 0.663 nan 8.190 nan 0.000 0.426 280 Y N 3.950 124.225 120.300 -0.042 0.000 2.373 280 Y HA 0.777 5.327 4.550 0.000 0.000 0.336 280 Y C -0.263 175.521 175.900 -0.193 0.000 0.979 280 Y CA -1.545 56.416 58.100 -0.231 0.000 1.080 280 Y CB 2.002 40.297 38.460 -0.276 0.000 1.190 280 Y HN 0.716 nan 8.280 nan 0.000 0.446 281 A N 8.648 131.230 122.820 -0.397 0.000 2.508 281 A HA 0.515 4.836 4.320 0.000 0.000 0.336 281 A C -2.278 174.984 177.584 -0.538 0.000 1.360 281 A CA -1.768 50.012 52.037 -0.428 0.000 0.841 281 A CB 0.492 19.379 19.000 -0.188 0.000 1.136 281 A HN 0.671 nan 8.150 nan 0.000 0.489 282 P HA -0.246 nan 4.420 nan 0.000 0.219 282 P C 0.637 177.905 177.300 -0.053 0.000 1.151 282 P CA 1.402 64.252 63.100 -0.416 0.000 0.850 282 P CB -0.030 31.546 31.700 -0.207 0.000 0.784 286 I N 3.173 123.750 120.570 0.011 0.000 2.330 286 I HA 0.339 4.510 4.170 0.000 0.000 0.286 286 I C -0.392 175.769 176.117 0.073 0.000 1.025 286 I CA -0.532 60.716 61.300 -0.086 0.000 1.197 286 I CB 1.707 39.637 38.000 -0.117 0.000 1.358 286 I HN 0.396 nan 8.210 nan 0.000 0.467 287 T N 6.625 121.197 114.554 0.031 0.000 2.823 287 T HA 0.734 5.084 4.350 0.000 0.000 0.279 287 T C -0.535 174.220 174.700 0.092 0.000 0.998 287 T CA -0.413 61.670 62.100 -0.029 0.000 0.994 287 T CB 1.164 69.987 68.868 -0.074 0.000 0.960 287 T HN 0.402 nan 8.240 nan 0.000 0.448 288 F N -0.693 119.247 119.950 -0.016 0.000 2.668 288 F HA 0.926 5.453 4.527 0.001 0.000 0.309 288 F C -0.141 175.632 175.800 -0.046 0.000 1.117 288 F CA -1.164 56.799 58.000 -0.061 0.000 0.951 288 F CB 1.210 40.141 39.000 -0.115 0.000 1.323 288 F HN 0.857 nan 8.300 nan 0.000 0.451 289 G N 0.082 108.953 108.800 0.117 0.000 2.600 289 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 289 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 289 G C -2.329 172.599 174.900 0.047 0.000 1.408 289 G CA -1.000 44.129 45.100 0.048 0.000 0.782 289 G HN 0.744 nan 8.290 nan 0.000 0.482 290 E N -0.265 119.951 120.200 0.027 0.000 2.212 290 E HA 0.415 4.765 4.350 0.000 0.000 0.268 290 E C -0.524 176.076 176.600 -0.000 0.000 0.902 290 E CA -0.897 55.511 56.400 0.012 0.000 0.779 290 E CB 2.420 32.133 29.700 0.022 0.000 1.172 290 E HN 0.178 nan 8.360 nan 0.000 0.409 291 I N 2.452 123.019 120.570 -0.004 0.000 2.337 291 I HA 0.027 4.198 4.170 0.000 0.000 0.291 291 I C 0.704 176.822 176.117 0.002 0.000 1.046 291 I CA -0.072 61.226 61.300 -0.003 0.000 1.324 291 I CB 0.121 38.122 38.000 0.001 0.000 1.409 291 I HN 0.682 nan 8.210 nan 0.000 0.494 292 E N 5.813 126.014 120.200 0.002 0.000 2.868 292 E HA -0.083 4.267 4.350 0.000 0.000 0.246 292 E C -0.123 176.480 176.600 0.005 0.000 0.962 292 E CA -0.122 56.281 56.400 0.003 0.000 0.955 292 E CB 0.441 30.143 29.700 0.004 0.000 0.903 292 E HN 0.735 nan 8.360 nan 0.000 0.524 293 C N 0.000 119.302 119.300 0.003 0.000 2.653 293 C HA 0.000 4.460 4.460 0.000 0.000 0.325 293 C CA 0.000 59.018 59.018 0.000 0.000 1.963 293 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 293 C HN 0.000 nan 8.230 nan 0.000 0.568