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 2wdv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 R N 2.455 122.944 120.500 -0.019 0.000 2.410 2 R HA 0.848 5.189 4.340 0.002 0.000 0.288 2 R C -1.452 174.806 176.300 -0.069 0.000 1.051 2 R CA -0.404 55.680 56.100 -0.028 0.000 1.021 2 R CB 1.017 31.302 30.300 -0.024 0.000 1.032 2 R HN 0.832 nan 8.270 nan 0.000 0.481 3 L N 2.502 123.666 121.223 -0.099 0.000 2.362 3 L HA 0.479 4.820 4.340 0.002 0.000 0.271 3 L C -0.510 176.136 176.870 -0.374 0.000 1.002 3 L CA -0.666 54.016 54.840 -0.262 0.000 0.818 3 L CB 2.240 44.116 42.059 -0.305 0.000 1.298 3 L HN 0.587 nan 8.230 nan 0.000 0.420 4 E N 1.825 121.726 120.200 -0.497 0.000 2.238 4 E HA 0.619 4.970 4.350 0.002 0.000 0.267 4 E C -1.652 174.611 176.600 -0.561 0.000 0.887 4 E CA -0.545 55.623 56.400 -0.388 0.000 0.769 4 E CB 2.434 32.044 29.700 -0.150 0.000 1.187 4 E HN 0.212 nan 8.360 nan 0.000 0.416 5 F N 0.491 120.490 119.950 0.081 0.000 2.563 5 F HA 0.390 4.918 4.527 0.001 0.000 0.316 5 F C 0.210 176.085 175.800 0.124 0.000 1.076 5 F CA -0.914 57.136 58.000 0.084 0.000 0.921 5 F CB 2.210 41.250 39.000 0.068 0.000 1.209 5 F HN 0.202 nan 8.300 nan 0.000 0.462 6 S N 3.626 119.497 115.700 0.284 0.000 2.498 6 S HA 0.749 5.220 4.470 0.002 0.000 0.324 6 S C -0.970 173.765 174.600 0.226 0.000 1.071 6 S CA -0.383 57.950 58.200 0.222 0.000 1.113 6 S CB -0.122 63.157 63.200 0.132 0.000 0.976 6 S HN 0.505 nan 8.310 nan 0.000 0.462 7 I N 4.717 125.446 120.570 0.265 0.000 2.465 7 I HA 0.311 4.481 4.170 0.002 0.000 0.291 7 I C -0.577 175.680 176.117 0.232 0.000 1.014 7 I CA -1.098 60.329 61.300 0.211 0.000 1.093 7 I CB 1.484 39.549 38.000 0.109 0.000 1.267 7 I HN 0.629 nan 8.210 nan 0.000 0.431 8 Y N 6.772 127.121 120.300 0.081 0.000 2.721 8 Y HA 0.063 4.614 4.550 0.002 0.000 0.329 8 Y C 0.028 175.994 175.900 0.109 0.000 1.211 8 Y CA 0.430 58.578 58.100 0.081 0.000 1.512 8 Y CB 0.215 38.707 38.460 0.052 0.000 1.249 8 Y HN 0.423 nan 8.280 nan 0.000 0.549 9 R N 5.915 126.414 120.500 -0.002 0.000 2.621 9 R HA 0.376 4.717 4.340 0.002 0.000 0.292 9 R C -2.030 174.313 176.300 0.072 0.000 0.969 9 R CA -1.159 55.002 56.100 0.100 0.000 0.887 9 R CB 1.819 32.170 30.300 0.084 0.000 1.180 9 R HN 0.777 nan 8.270 nan 0.000 0.450 10 Y N 1.539 121.867 120.300 0.047 0.000 2.442 10 Y HA 0.366 4.917 4.550 0.001 0.000 0.330 10 Y C -1.651 174.284 175.900 0.058 0.000 1.100 10 Y CA -0.915 57.203 58.100 0.030 0.000 1.034 10 Y CB 1.947 40.457 38.460 0.083 0.000 1.285 10 Y HN 0.639 nan 8.280 nan 0.000 0.440 11 N N 7.819 126.097 118.700 -0.704 0.000 2.519 11 N HA 0.422 5.163 4.740 0.002 0.000 0.286 11 N C -2.575 172.479 175.510 -0.759 0.000 1.079 11 N CA -2.488 50.218 53.050 -0.573 0.000 0.878 11 N CB 2.602 40.948 38.487 -0.235 0.000 1.375 11 N HN 0.367 nan 8.380 nan 0.000 0.514 12 P HA -0.054 nan 4.420 nan 0.000 0.222 12 P C -0.069 177.130 177.300 -0.168 0.000 1.147 12 P CA 1.075 63.956 63.100 -0.366 0.000 0.790 12 P CB 0.497 32.169 31.700 -0.046 0.000 0.780 13 D N -1.026 119.284 120.400 -0.149 0.000 2.349 13 D HA 0.033 4.673 4.640 0.002 0.000 0.215 13 D C 1.549 177.800 176.300 -0.082 0.000 1.016 13 D CA 0.474 54.425 54.000 -0.082 0.000 0.870 13 D CB 0.692 41.456 40.800 -0.059 0.000 0.917 13 D HN 0.129 nan 8.370 nan 0.000 0.524 14 V N -0.090 119.750 119.914 -0.123 0.000 3.368 14 V HA 0.054 4.175 4.120 0.002 0.000 0.255 14 V C -0.055 175.987 176.094 -0.088 0.000 1.466 14 V CA 0.204 62.449 62.300 -0.091 0.000 1.095 14 V CB 1.506 33.280 31.823 -0.081 0.000 0.899 14 V HN -0.072 nan 8.190 nan 0.000 0.440 15 D N 0.231 120.547 120.400 -0.140 0.000 2.185 15 D HA 0.240 4.881 4.640 0.002 0.000 0.247 15 D C 0.195 176.502 176.300 0.011 0.000 1.027 15 D CA -0.283 53.673 54.000 -0.074 0.000 0.861 15 D CB 2.375 43.120 40.800 -0.092 0.000 1.202 15 D HN -0.046 nan 8.370 nan 0.000 0.453 16 D N 0.858 121.285 120.400 0.045 0.000 2.091 16 D HA 0.010 4.651 4.640 0.002 0.000 0.199 16 D C 0.239 176.615 176.300 0.128 0.000 0.980 16 D CA 0.872 54.913 54.000 0.069 0.000 0.831 16 D CB 0.572 41.394 40.800 0.036 0.000 0.987 16 D HN 0.479 nan 8.370 nan 0.000 0.460 17 A N -0.700 122.195 122.820 0.125 0.000 2.504 17 A HA 0.675 4.996 4.320 0.002 0.000 0.285 17 A C -2.629 175.051 177.584 0.160 0.000 1.261 17 A CA -0.984 51.133 52.037 0.133 0.000 0.741 17 A CB 0.824 19.845 19.000 0.034 0.000 1.327 17 A HN -0.091 nan 8.150 nan 0.000 0.441 18 P HA 0.560 nan 4.420 nan 0.000 0.276 18 P C -1.064 176.120 177.300 -0.194 0.000 1.244 18 P CA -0.227 62.817 63.100 -0.094 0.000 0.801 18 P CB 0.572 32.048 31.700 -0.373 0.000 1.006 19 R N 0.541 120.881 120.500 -0.266 0.000 2.707 19 R HA 0.685 5.026 4.340 0.002 0.000 0.272 19 R C -0.799 175.390 176.300 -0.185 0.000 1.011 19 R CA -1.007 54.989 56.100 -0.173 0.000 0.893 19 R CB 0.793 31.046 30.300 -0.078 0.000 1.233 19 R HN 0.151 nan 8.270 nan 0.000 0.464 20 M N 1.450 120.995 119.600 -0.093 0.000 2.291 20 M HA 0.321 4.802 4.480 0.002 0.000 0.324 20 M C -0.304 176.002 176.300 0.010 0.000 1.148 20 M CA -0.058 55.233 55.300 -0.014 0.000 1.104 20 M CB 1.078 33.691 32.600 0.022 0.000 1.483 20 M HN 0.768 nan 8.290 nan 0.000 0.467 21 Q N 0.774 120.613 119.800 0.065 0.000 2.309 21 Q HA 0.308 4.649 4.340 0.002 0.000 0.273 21 Q C -1.815 174.203 176.000 0.031 0.000 1.040 21 Q CA -0.657 55.151 55.803 0.008 0.000 0.834 21 Q CB 2.083 30.810 28.738 -0.019 0.000 1.345 21 Q HN 0.562 nan 8.270 nan 0.000 0.414 22 D N 2.457 122.819 120.400 -0.065 0.000 2.302 22 D HA 0.289 4.930 4.640 0.002 0.000 0.248 22 D C -1.146 175.076 176.300 -0.130 0.000 1.094 22 D CA 0.631 54.627 54.000 -0.008 0.000 0.897 22 D CB 0.585 41.374 40.800 -0.018 0.000 1.200 22 D HN 0.362 nan 8.370 nan 0.000 0.429 23 Y N -0.122 120.255 120.300 0.129 0.000 2.492 23 Y HA 0.304 4.856 4.550 0.002 0.000 0.346 23 Y C 0.298 176.318 175.900 0.200 0.000 0.997 23 Y CA -0.633 57.567 58.100 0.166 0.000 1.025 23 Y CB 2.403 40.985 38.460 0.204 0.000 1.263 23 Y HN 0.072 nan 8.280 nan 0.000 0.454 24 T N 4.057 118.794 114.554 0.305 0.000 2.856 24 T HA 0.620 4.971 4.350 0.002 0.000 0.283 24 T C -1.818 173.023 174.700 0.235 0.000 1.008 24 T CA -0.535 61.682 62.100 0.195 0.000 0.997 24 T CB 1.159 70.082 68.868 0.092 0.000 0.992 24 T HN 0.377 nan 8.240 nan 0.000 0.454 25 L N 3.051 124.393 121.223 0.198 0.000 2.441 25 L HA 0.475 4.816 4.340 0.002 0.000 0.270 25 L C -0.589 176.341 176.870 0.101 0.000 0.973 25 L CA -0.517 54.437 54.840 0.189 0.000 0.842 25 L CB 1.739 43.988 42.059 0.316 0.000 1.239 25 L HN 0.427 nan 8.230 nan 0.000 0.406 26 E N 4.192 124.437 120.200 0.074 0.000 2.161 26 E HA 0.378 4.729 4.350 0.002 0.000 0.263 26 E C -0.400 176.228 176.600 0.046 0.000 1.185 26 E CA 0.102 56.529 56.400 0.046 0.000 0.938 26 E CB 0.850 30.573 29.700 0.038 0.000 1.023 26 E HN 0.630 nan 8.360 nan 0.000 0.433 27 A N 3.398 126.240 122.820 0.038 0.000 2.324 27 A HA 0.225 4.546 4.320 0.002 0.000 0.330 27 A C -0.106 177.492 177.584 0.023 0.000 1.165 27 A CA -0.838 51.222 52.037 0.038 0.000 0.813 27 A CB 0.868 19.894 19.000 0.043 0.000 1.197 27 A HN 0.410 nan 8.150 nan 0.000 0.484 28 D N 1.430 121.844 120.400 0.023 0.000 2.389 28 D HA 0.007 4.648 4.640 0.002 0.000 0.263 28 D C 1.023 177.330 176.300 0.012 0.000 1.255 28 D CA 0.509 54.518 54.000 0.016 0.000 0.914 28 D CB 0.602 41.411 40.800 0.016 0.000 1.116 28 D HN 0.641 nan 8.370 nan 0.000 0.502 29 E N 2.457 122.662 120.200 0.008 0.000 2.038 29 E HA -0.176 4.175 4.350 0.002 0.000 0.195 29 E C 1.875 178.477 176.600 0.004 0.000 1.000 29 E CA 1.502 57.904 56.400 0.004 0.000 0.803 29 E CB -0.111 29.590 29.700 0.002 0.000 0.750 29 E HN 0.712 nan 8.360 nan 0.000 0.448 30 G N 0.913 109.715 108.800 0.005 0.000 2.404 30 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 30 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 30 G C 0.956 175.859 174.900 0.005 0.000 1.174 30 G CA 0.261 45.364 45.100 0.004 0.000 0.780 30 G HN 0.159 nan 8.290 nan 0.000 0.537 31 R N 0.617 121.122 120.500 0.007 0.000 2.560 31 R HA 0.303 4.644 4.340 0.002 0.000 0.270 31 R C -1.432 174.874 176.300 0.010 0.000 1.074 31 R CA -0.524 55.581 56.100 0.008 0.000 1.140 31 R CB 0.737 31.043 30.300 0.009 0.000 1.073 31 R HN 0.076 nan 8.270 nan 0.000 0.527 32 D N 3.391 123.796 120.400 0.009 0.000 2.256 32 D HA 0.230 4.871 4.640 0.002 0.000 0.240 32 D C -0.060 176.248 176.300 0.013 0.000 1.062 32 D CA -0.505 53.501 54.000 0.011 0.000 0.832 32 D CB 1.163 41.968 40.800 0.008 0.000 1.135 32 D HN 0.520 nan 8.370 nan 0.000 0.484 33 M N 0.819 120.430 119.600 0.019 0.000 2.823 33 M HA 0.580 5.061 4.480 0.002 0.000 0.282 33 M C -0.450 175.860 176.300 0.016 0.000 1.177 33 M CA -0.900 54.410 55.300 0.017 0.000 0.871 33 M CB 1.311 33.924 32.600 0.021 0.000 1.595 33 M HN 0.014 nan 8.290 nan 0.000 0.524 34 M N 1.334 120.938 119.600 0.008 0.000 2.537 34 M HA 0.278 4.759 4.480 0.002 0.000 0.324 34 M C 0.557 176.850 176.300 -0.012 0.000 1.187 34 M CA -0.710 54.590 55.300 0.000 0.000 0.993 34 M CB 1.474 34.070 32.600 -0.007 0.000 1.666 34 M HN 0.944 nan 8.290 nan 0.000 0.461 35 L N 2.630 123.841 121.223 -0.019 0.000 2.043 35 L HA -0.198 4.143 4.340 0.002 0.000 0.212 35 L C 1.839 178.628 176.870 -0.135 0.000 1.075 35 L CA 1.918 56.724 54.840 -0.058 0.000 0.752 35 L CB -0.822 41.203 42.059 -0.057 0.000 0.891 35 L HN 0.749 nan 8.230 nan 0.000 0.432 36 L N -0.405 120.760 121.223 -0.098 0.000 2.042 36 L HA -0.230 4.111 4.340 0.002 0.000 0.210 36 L C 2.149 178.967 176.870 -0.088 0.000 1.076 36 L CA 1.951 56.732 54.840 -0.099 0.000 0.749 36 L CB -1.041 41.005 42.059 -0.022 0.000 0.893 36 L HN 0.381 nan 8.230 nan 0.000 0.432 37 D N -0.086 120.282 120.400 -0.053 0.000 2.104 37 D HA -0.228 4.413 4.640 0.002 0.000 0.194 37 D C 2.130 178.387 176.300 -0.070 0.000 0.994 37 D CA 1.685 55.664 54.000 -0.035 0.000 0.830 37 D CB -0.179 40.614 40.800 -0.011 0.000 0.959 37 D HN 0.520 nan 8.370 nan 0.000 0.452 38 A N 1.299 124.057 122.820 -0.103 0.000 1.865 38 A HA -0.160 4.161 4.320 0.002 0.000 0.217 38 A C 2.490 179.879 177.584 -0.325 0.000 1.191 38 A CA 1.027 52.965 52.037 -0.165 0.000 0.623 38 A CB -0.950 17.947 19.000 -0.171 0.000 0.826 38 A HN 0.182 nan 8.150 nan 0.000 0.444 39 L N -0.587 120.368 121.223 -0.447 0.000 2.013 39 L HA -0.243 4.098 4.340 0.002 0.000 0.212 39 L C 2.580 179.214 176.870 -0.393 0.000 1.073 39 L CA 1.679 56.116 54.840 -0.672 0.000 0.753 39 L CB -0.557 40.899 42.059 -1.005 0.000 0.890 39 L HN 0.420 nan 8.230 nan 0.000 0.432 40 I N -0.765 119.729 120.570 -0.126 0.000 2.264 40 I HA -0.339 3.832 4.170 0.002 0.000 0.248 40 I C 2.621 178.757 176.117 0.032 0.000 1.111 40 I CA 1.359 62.718 61.300 0.098 0.000 1.382 40 I CB -0.228 37.829 38.000 0.094 0.000 1.060 40 I HN 0.403 nan 8.210 nan 0.000 0.418 41 Q N 0.443 120.223 119.800 -0.033 0.000 2.046 41 Q HA -0.155 4.186 4.340 0.002 0.000 0.200 41 Q C 2.403 178.390 176.000 -0.021 0.000 0.975 41 Q CA 1.270 57.065 55.803 -0.013 0.000 0.836 41 Q CB -0.131 28.602 28.738 -0.007 0.000 0.896 41 Q HN 0.480 nan 8.270 nan 0.000 0.428 42 L N 0.882 122.044 121.223 -0.101 0.000 2.137 42 L HA -0.270 4.071 4.340 0.002 0.000 0.213 42 L C 2.459 179.314 176.870 -0.024 0.000 1.085 42 L CA 1.314 56.086 54.840 -0.112 0.000 0.760 42 L CB -0.399 41.427 42.059 -0.388 0.000 0.893 42 L HN 0.180 nan 8.230 nan 0.000 0.434 43 K N 0.214 120.622 120.400 0.014 0.000 2.217 43 K HA -0.158 4.163 4.320 0.002 0.000 0.202 43 K C 1.841 178.483 176.600 0.070 0.000 1.051 43 K CA 1.010 57.353 56.287 0.092 0.000 0.952 43 K CB 0.149 32.766 32.500 0.195 0.000 0.736 43 K HN 0.392 nan 8.250 nan 0.000 0.453 44 E N 0.204 120.436 120.200 0.054 0.000 2.106 44 E HA -0.201 4.150 4.350 0.002 0.000 0.192 44 E C 1.814 178.446 176.600 0.053 0.000 0.984 44 E CA 1.056 57.484 56.400 0.046 0.000 0.806 44 E CB 0.075 29.798 29.700 0.037 0.000 0.750 44 E HN 0.096 nan 8.360 nan 0.000 0.458 45 K N 1.264 121.703 120.400 0.065 0.000 2.076 45 K HA -0.086 4.235 4.320 0.002 0.000 0.204 45 K C -0.000 176.662 176.600 0.103 0.000 1.051 45 K CA 1.173 57.510 56.287 0.082 0.000 0.949 45 K CB 0.363 32.925 32.500 0.102 0.000 0.726 45 K HN -0.066 nan 8.250 nan 0.000 0.443 46 D N -0.260 120.218 120.400 0.130 0.000 2.438 46 D HA 0.266 4.907 4.640 0.002 0.000 0.257 46 D C -2.231 174.135 176.300 0.110 0.000 1.148 46 D CA -2.567 51.520 54.000 0.145 0.000 0.902 46 D CB 1.600 42.561 40.800 0.268 0.000 1.062 46 D HN -0.087 nan 8.370 nan 0.000 0.518 47 P HA -0.113 nan 4.420 nan 0.000 0.221 47 P C 1.059 178.393 177.300 0.057 0.000 1.145 47 P CA 0.805 63.939 63.100 0.057 0.000 0.795 47 P CB 0.130 31.852 31.700 0.037 0.000 0.775 48 S N -1.618 114.123 115.700 0.069 0.000 2.607 48 S HA 0.015 4.486 4.470 0.002 0.000 0.224 48 S C 0.653 175.306 174.600 0.088 0.000 0.969 48 S CA -0.204 58.033 58.200 0.062 0.000 0.927 48 S CB -1.046 62.188 63.200 0.056 0.000 0.772 48 S HN -0.030 nan 8.310 nan 0.000 0.533 49 L N 2.857 124.152 121.223 0.120 0.000 2.283 49 L HA 0.493 4.834 4.340 0.002 0.000 0.287 49 L C -0.530 176.467 176.870 0.211 0.000 1.073 49 L CA 0.058 54.998 54.840 0.167 0.000 0.822 49 L CB 0.718 42.858 42.059 0.136 0.000 1.186 49 L HN 0.078 nan 8.230 nan 0.000 0.436 50 S N 6.138 121.944 115.700 0.177 0.000 2.462 50 S HA 0.816 5.287 4.470 0.002 0.000 0.294 50 S C -0.849 173.878 174.600 0.211 0.000 1.144 50 S CA -0.305 57.940 58.200 0.074 0.000 1.088 50 S CB 0.540 63.756 63.200 0.026 0.000 1.009 50 S HN 0.488 nan 8.310 nan 0.000 0.484 51 F N -0.192 119.745 119.950 -0.023 0.000 2.703 51 F HA 0.611 5.139 4.527 0.001 0.000 0.308 51 F C -0.761 175.021 175.800 -0.030 0.000 1.126 51 F CA -1.440 56.541 58.000 -0.032 0.000 0.959 51 F CB 1.037 40.003 39.000 -0.058 0.000 1.297 51 F HN 0.238 nan 8.300 nan 0.000 0.441 52 R N 2.206 122.740 120.500 0.058 0.000 2.459 52 R HA 0.761 5.102 4.340 0.002 0.000 0.281 52 R C -0.562 175.771 176.300 0.055 0.000 1.050 52 R CA -0.994 55.094 56.100 -0.020 0.000 1.055 52 R CB 1.352 31.655 30.300 0.004 0.000 1.045 52 R HN 0.861 nan 8.270 nan 0.000 0.495 53 R N 0.110 120.609 120.500 -0.002 0.000 2.687 53 R HA 0.261 4.602 4.340 0.002 0.000 0.265 53 R C -1.347 174.955 176.300 0.004 0.000 1.048 53 R CA -0.577 55.546 56.100 0.039 0.000 0.884 53 R CB 1.242 31.611 30.300 0.114 0.000 1.258 53 R HN 0.668 nan 8.270 nan 0.000 0.469 54 S N 0.030 115.736 115.700 0.011 0.000 4.471 54 S HA 0.014 4.485 4.470 0.002 0.000 0.191 54 S C 1.396 176.000 174.600 0.005 0.000 1.128 54 S CA 0.597 58.798 58.200 0.002 0.000 1.153 54 S CB -0.709 62.490 63.200 -0.002 0.000 1.583 54 S HN 0.849 nan 8.310 nan 0.000 0.590 55 C N 4.098 123.401 119.300 0.006 0.000 2.481 55 C HA 0.396 4.857 4.460 0.002 0.000 0.275 55 C C 1.575 176.569 174.990 0.006 0.000 1.419 55 C CA 1.038 60.059 59.018 0.004 0.000 1.773 55 C CB -1.451 26.290 27.740 0.002 0.000 1.862 55 C HN 0.900 nan 8.230 nan 0.000 0.530 56 R N 2.236 122.741 120.500 0.009 0.000 3.804 56 R HA -0.281 4.060 4.340 0.002 0.000 0.286 56 R C 0.221 176.523 176.300 0.004 0.000 1.192 56 R CA 2.192 58.298 56.100 0.010 0.000 0.801 56 R CB -3.337 26.972 30.300 0.015 0.000 1.180 56 R HN 0.892 nan 8.270 nan 0.000 0.509 57 E N -1.699 118.502 120.200 0.001 0.000 2.810 57 E HA 0.286 4.637 4.350 0.002 0.000 0.214 57 E C 0.836 177.432 176.600 -0.007 0.000 0.980 57 E CA -0.303 56.096 56.400 -0.002 0.000 1.159 57 E CB 0.246 29.945 29.700 -0.001 0.000 1.047 57 E HN 0.677 nan 8.360 nan 0.000 0.484 58 G N 0.779 109.574 108.800 -0.008 0.000 2.160 58 G HA2 -0.265 3.695 3.960 0.002 0.000 0.244 58 G HA3 -0.265 3.695 3.960 0.002 0.000 0.244 58 G C 0.632 175.521 174.900 -0.019 0.000 1.022 58 G CA 0.432 45.523 45.100 -0.015 0.000 0.741 58 G HN 0.282 nan 8.290 nan 0.000 0.508 59 V N -0.659 119.246 119.914 -0.014 0.000 3.484 59 V HA 0.002 4.123 4.120 0.002 0.000 0.252 59 V C 2.673 178.759 176.094 -0.012 0.000 1.282 59 V CA 1.660 63.951 62.300 -0.015 0.000 1.104 59 V CB 0.358 32.176 31.823 -0.009 0.000 0.868 59 V HN 1.083 nan 8.190 nan 0.000 0.457 60 C N -0.049 119.247 119.300 -0.008 0.000 2.551 60 C HA 0.533 4.994 4.460 0.002 0.000 0.277 60 C C 2.116 177.104 174.990 -0.003 0.000 1.349 60 C CA 0.457 59.473 59.018 -0.003 0.000 1.750 60 C CB -0.104 27.637 27.740 0.001 0.000 2.058 60 C HN 0.886 nan 8.230 nan 0.000 0.518 61 G N 0.794 109.587 108.800 -0.012 0.000 2.176 61 G HA2 -0.300 3.661 3.960 0.002 0.000 0.253 61 G HA3 -0.300 3.661 3.960 0.002 0.000 0.253 61 G C 1.019 175.907 174.900 -0.020 0.000 0.979 61 G CA 0.786 45.873 45.100 -0.021 0.000 0.641 61 G HN 0.560 nan 8.290 nan 0.000 0.530 62 S N 0.900 116.597 115.700 -0.004 0.000 2.359 62 S HA -0.046 4.425 4.470 0.002 0.000 0.224 62 S C 1.320 175.920 174.600 -0.000 0.000 1.035 62 S CA 1.737 59.939 58.200 0.003 0.000 1.018 62 S CB -0.136 63.071 63.200 0.010 0.000 0.876 62 S HN 0.887 nan 8.310 nan 0.000 0.448 63 D N 0.672 121.072 120.400 0.001 0.000 2.930 63 D HA 0.319 4.960 4.640 0.002 0.000 0.304 63 D C 0.026 176.312 176.300 -0.024 0.000 1.298 63 D CA -0.373 53.634 54.000 0.011 0.000 0.949 63 D CB -0.190 40.638 40.800 0.046 0.000 1.013 63 D HN 0.158 nan 8.370 nan 0.000 0.510 64 G N 0.857 109.626 108.800 -0.052 0.000 2.355 64 G HA2 0.524 4.485 3.960 0.002 0.000 0.276 64 G HA3 0.524 4.485 3.960 0.002 0.000 0.276 64 G C -0.379 174.479 174.900 -0.069 0.000 1.198 64 G CA -0.421 44.634 45.100 -0.075 0.000 0.876 64 G HN 0.408 nan 8.290 nan 0.000 0.478 65 L N 1.551 122.736 121.223 -0.062 0.000 2.376 65 L HA 0.419 4.760 4.340 0.002 0.000 0.258 65 L C -0.285 176.553 176.870 -0.052 0.000 1.013 65 L CA -1.203 53.599 54.840 -0.063 0.000 0.822 65 L CB 2.520 44.542 42.059 -0.062 0.000 1.388 65 L HN 0.452 nan 8.230 nan 0.000 0.413 66 N N 2.532 121.200 118.700 -0.053 0.000 2.437 66 N HA 0.412 5.153 4.740 0.002 0.000 0.243 66 N C -1.493 174.008 175.510 -0.015 0.000 1.041 66 N CA -0.261 52.771 53.050 -0.029 0.000 0.940 66 N CB 0.755 39.222 38.487 -0.034 0.000 1.133 66 N HN 0.529 nan 8.380 nan 0.000 0.506 67 M N 2.773 122.370 119.600 -0.005 0.000 2.167 67 M HA 0.231 4.712 4.480 0.002 0.000 0.333 67 M C 0.179 176.491 176.300 0.020 0.000 1.030 67 M CA -0.648 54.657 55.300 0.009 0.000 0.963 67 M CB 0.993 33.595 32.600 0.003 0.000 1.589 67 M HN 0.350 nan 8.290 nan 0.000 0.431 68 N N 2.487 121.206 118.700 0.032 0.000 2.710 68 N HA -0.189 4.552 4.740 0.002 0.000 0.249 68 N C 0.734 176.260 175.510 0.028 0.000 1.059 68 N CA 1.649 54.718 53.050 0.032 0.000 0.720 68 N CB -1.072 37.431 38.487 0.027 0.000 0.983 68 N HN 1.222 nan 8.380 nan 0.000 0.544 69 G N -1.528 107.289 108.800 0.028 0.000 2.176 69 G HA2 -0.337 3.624 3.960 0.002 0.000 0.253 69 G HA3 -0.337 3.624 3.960 0.002 0.000 0.253 69 G C -0.026 174.894 174.900 0.034 0.000 0.979 69 G CA 0.721 45.840 45.100 0.032 0.000 0.641 69 G HN 0.677 nan 8.290 nan 0.000 0.530 70 K N 0.149 120.563 120.400 0.024 0.000 2.422 70 K HA 0.496 4.817 4.320 0.002 0.000 0.251 70 K C -0.652 175.952 176.600 0.007 0.000 0.933 70 K CA -0.927 55.372 56.287 0.021 0.000 0.798 70 K CB 0.794 33.303 32.500 0.015 0.000 1.238 70 K HN 0.049 nan 8.250 nan 0.000 0.428 71 N N 0.515 119.216 118.700 0.003 0.000 2.525 71 N HA 0.472 5.213 4.740 0.002 0.000 0.271 71 N C -0.166 175.328 175.510 -0.027 0.000 1.194 71 N CA 0.206 53.246 53.050 -0.017 0.000 0.964 71 N CB 1.593 40.066 38.487 -0.024 0.000 1.126 71 N HN 0.808 nan 8.380 nan 0.000 0.452 72 G N -0.542 108.235 108.800 -0.037 0.000 2.430 72 G HA2 0.427 4.388 3.960 0.002 0.000 0.300 72 G HA3 0.427 4.388 3.960 0.002 0.000 0.300 72 G C -1.758 173.117 174.900 -0.042 0.000 1.330 72 G CA -0.763 44.315 45.100 -0.036 0.000 0.813 72 G HN 0.362 nan 8.290 nan 0.000 0.487 73 L N 0.765 121.966 121.223 -0.036 0.000 2.309 73 L HA 0.568 4.909 4.340 0.002 0.000 0.282 73 L C 1.642 178.494 176.870 -0.030 0.000 1.036 73 L CA -0.559 54.261 54.840 -0.034 0.000 0.806 73 L CB 1.865 43.906 42.059 -0.030 0.000 1.220 73 L HN 0.790 nan 8.230 nan 0.000 0.429 74 A N 1.599 124.400 122.820 -0.033 0.000 1.969 74 A HA -0.150 4.171 4.320 0.002 0.000 0.218 74 A C 2.116 179.681 177.584 -0.032 0.000 1.169 74 A CA 1.595 53.605 52.037 -0.045 0.000 0.635 74 A CB -0.786 18.171 19.000 -0.073 0.000 0.810 74 A HN 0.999 nan 8.150 nan 0.000 0.445 75 C N -0.988 118.302 119.300 -0.017 0.000 2.456 75 C HA 0.280 4.741 4.460 0.002 0.000 0.279 75 C C 1.738 176.723 174.990 -0.010 0.000 1.427 75 C CA 0.502 59.514 59.018 -0.009 0.000 1.778 75 C CB -1.619 26.121 27.740 -0.000 0.000 1.842 75 C HN 0.713 nan 8.230 nan 0.000 0.531 76 I N -2.144 118.418 120.570 -0.013 0.000 4.160 76 I HA 0.294 4.465 4.170 0.002 0.000 0.325 76 I C -0.428 175.683 176.117 -0.010 0.000 1.455 76 I CA -0.042 61.252 61.300 -0.011 0.000 1.142 76 I CB -0.175 37.818 38.000 -0.012 0.000 1.262 76 I HN -0.057 nan 8.210 nan 0.000 0.483 77 T N 5.657 120.204 114.554 -0.012 0.000 2.738 77 T HA 0.398 4.749 4.350 0.002 0.000 0.298 77 T C -2.538 172.162 174.700 0.000 0.000 0.962 77 T CA -1.106 60.990 62.100 -0.007 0.000 0.972 77 T CB 0.893 69.756 68.868 -0.009 0.000 0.928 77 T HN 0.136 nan 8.240 nan 0.000 0.474 78 P HA 0.210 nan 4.420 nan 0.000 0.275 78 P C 1.008 178.319 177.300 0.019 0.000 1.227 78 P CA -0.585 62.521 63.100 0.009 0.000 0.781 78 P CB 0.692 32.396 31.700 0.006 0.000 0.906 79 I N 2.262 122.849 120.570 0.030 0.000 2.248 79 I HA -0.260 3.911 4.170 0.002 0.000 0.248 79 I C 2.345 178.476 176.117 0.023 0.000 1.107 79 I CA 2.295 63.622 61.300 0.046 0.000 1.373 79 I CB -1.723 36.314 38.000 0.061 0.000 1.055 79 I HN 0.435 nan 8.210 nan 0.000 0.418 80 S N 1.232 116.941 115.700 0.014 0.000 2.400 80 S HA -0.120 4.351 4.470 0.002 0.000 0.232 80 S C 2.045 176.647 174.600 0.003 0.000 1.025 80 S CA 1.099 59.302 58.200 0.005 0.000 0.993 80 S CB -0.441 62.761 63.200 0.004 0.000 0.808 80 S HN 0.413 nan 8.310 nan 0.000 0.478 81 A N 0.398 123.223 122.820 0.007 0.000 2.208 81 A HA 0.489 4.810 4.320 0.002 0.000 0.209 81 A C 1.988 179.577 177.584 0.008 0.000 1.161 81 A CA 0.391 52.431 52.037 0.005 0.000 0.782 81 A CB -0.365 18.638 19.000 0.005 0.000 0.816 81 A HN 0.574 nan 8.150 nan 0.000 0.477 82 L N -1.456 119.775 121.223 0.013 0.000 2.467 82 L HA 0.172 4.513 4.340 0.002 0.000 0.213 82 L C 0.651 177.522 176.870 0.001 0.000 1.053 82 L CA -0.217 54.632 54.840 0.016 0.000 0.847 82 L CB -0.222 41.860 42.059 0.039 0.000 1.075 82 L HN 0.204 nan 8.230 nan 0.000 0.479 83 N N 1.683 120.376 118.700 -0.010 0.000 2.468 83 N HA 0.105 4.846 4.740 0.002 0.000 0.265 83 N C -0.901 174.591 175.510 -0.030 0.000 1.199 83 N CA 0.547 53.574 53.050 -0.037 0.000 0.928 83 N CB 0.439 38.899 38.487 -0.045 0.000 1.059 83 N HN 0.132 nan 8.380 nan 0.000 0.467 84 Q N 2.813 122.591 119.800 -0.036 0.000 2.359 84 Q HA 0.437 4.778 4.340 0.002 0.000 0.274 84 Q C -2.328 173.653 176.000 -0.032 0.000 1.074 84 Q CA -1.892 53.895 55.803 -0.026 0.000 0.810 84 Q CB 2.027 30.755 28.738 -0.017 0.000 1.342 84 Q HN 0.515 nan 8.270 nan 0.000 0.427 85 P HA -0.140 nan 4.420 nan 0.000 0.257 85 P C 0.527 177.812 177.300 -0.025 0.000 1.153 85 P CA 1.409 64.494 63.100 -0.025 0.000 0.762 85 P CB 0.047 31.737 31.700 -0.018 0.000 0.743 86 G N 1.453 110.234 108.800 -0.030 0.000 2.258 86 G HA2 -0.290 3.671 3.960 0.002 0.000 0.274 86 G HA3 -0.290 3.671 3.960 0.002 0.000 0.274 86 G C 0.043 174.927 174.900 -0.026 0.000 1.021 86 G CA 0.557 45.641 45.100 -0.027 0.000 0.798 86 G HN 0.634 nan 8.290 nan 0.000 0.507 87 K N -0.370 120.010 120.400 -0.034 0.000 2.385 87 K HA 0.632 4.953 4.320 0.002 0.000 0.248 87 K C 0.249 176.820 176.600 -0.048 0.000 0.955 87 K CA -0.779 55.491 56.287 -0.029 0.000 0.816 87 K CB 1.250 33.739 32.500 -0.018 0.000 1.250 87 K HN 0.215 nan 8.250 nan 0.000 0.434 88 K N 1.674 122.055 120.400 -0.033 0.000 2.154 88 K HA 0.370 4.691 4.320 0.002 0.000 0.264 88 K C -0.191 176.394 176.600 -0.026 0.000 1.008 88 K CA -0.390 55.869 56.287 -0.046 0.000 0.937 88 K CB 0.714 33.216 32.500 0.004 0.000 1.002 88 K HN 0.389 nan 8.250 nan 0.000 0.469 89 I N 2.612 123.153 120.570 -0.049 0.000 2.379 89 I HA 0.011 4.182 4.170 0.002 0.000 0.290 89 I C -0.489 175.724 176.117 0.160 0.000 1.063 89 I CA -0.531 60.806 61.300 0.060 0.000 1.351 89 I CB 0.705 38.767 38.000 0.104 0.000 1.410 89 I HN 0.207 nan 8.210 nan 0.000 0.505 90 V N 8.396 128.376 119.914 0.110 0.000 2.364 90 V HA 0.379 4.500 4.120 0.002 0.000 0.272 90 V C 0.102 176.253 176.094 0.095 0.000 1.036 90 V CA -0.334 62.032 62.300 0.109 0.000 0.880 90 V CB 0.926 32.796 31.823 0.078 0.000 0.991 90 V HN 0.454 nan 8.190 nan 0.000 0.460 91 I N 6.238 126.867 120.570 0.098 0.000 2.418 91 I HA 0.657 4.828 4.170 0.002 0.000 0.287 91 I C -0.030 176.122 176.117 0.058 0.000 1.008 91 I CA -0.435 60.891 61.300 0.042 0.000 1.104 91 I CB 1.665 39.653 38.000 -0.021 0.000 1.264 91 I HN 0.609 nan 8.210 nan 0.000 0.438 92 R N 5.219 125.723 120.500 0.005 0.000 2.774 92 R HA 0.581 4.921 4.340 0.002 0.000 0.272 92 R C -2.901 173.285 176.300 -0.190 0.000 1.000 92 R CA -2.016 54.044 56.100 -0.066 0.000 0.906 92 R CB 1.115 31.397 30.300 -0.030 0.000 1.227 92 R HN 0.192 nan 8.270 nan 0.000 0.468 93 P HA 0.011 nan 4.420 nan 0.000 0.270 93 P C -0.284 176.889 177.300 -0.211 0.000 1.223 93 P CA -0.247 62.673 63.100 -0.299 0.000 0.785 93 P CB 0.434 31.868 31.700 -0.443 0.000 0.923 94 L N 2.975 124.113 121.223 -0.142 0.000 2.593 94 L HA 0.009 4.350 4.340 0.002 0.000 0.287 94 L C -1.813 175.001 176.870 -0.092 0.000 1.243 94 L CA -1.141 53.641 54.840 -0.097 0.000 0.890 94 L CB -0.668 41.331 42.059 -0.099 0.000 1.134 94 L HN 0.276 nan 8.230 nan 0.000 0.502 95 P HA 0.161 nan 4.420 nan 0.000 0.274 95 P C 0.732 178.010 177.300 -0.038 0.000 1.231 95 P CA 0.331 63.372 63.100 -0.099 0.000 0.790 95 P CB 1.159 32.811 31.700 -0.080 0.000 0.951 96 G N 0.751 109.418 108.800 -0.222 0.000 2.320 96 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 96 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 96 G C -0.154 174.752 174.900 0.011 0.000 1.033 96 G CA -0.170 44.863 45.100 -0.113 0.000 0.620 96 G HN 0.465 nan 8.290 nan 0.000 0.517 97 L N 1.861 123.092 121.223 0.013 0.000 2.343 97 L HA 0.490 4.831 4.340 0.002 0.000 0.275 97 L C -1.812 175.042 176.870 -0.027 0.000 1.056 97 L CA -2.208 52.643 54.840 0.018 0.000 0.804 97 L CB 0.982 43.054 42.059 0.021 0.000 1.203 97 L HN -0.123 nan 8.230 nan 0.000 0.440 98 P HA -0.047 nan 4.420 nan 0.000 0.261 98 P C -0.720 176.569 177.300 -0.020 0.000 1.173 98 P CA 0.011 63.102 63.100 -0.015 0.000 0.760 98 P CB 0.283 31.989 31.700 0.011 0.000 0.783 99 V N 5.680 125.573 119.914 -0.035 0.000 2.432 99 V HA 0.098 4.219 4.120 0.002 0.000 0.271 99 V C 1.785 177.933 176.094 0.091 0.000 1.046 99 V CA 0.091 62.392 62.300 0.002 0.000 0.945 99 V CB 0.711 32.532 31.823 -0.004 0.000 0.992 99 V HN 0.522 nan 8.190 nan 0.000 0.471 100 I N 3.115 123.754 120.570 0.116 0.000 2.339 100 I HA 0.123 4.293 4.170 0.002 0.000 0.245 100 I C 1.071 177.325 176.117 0.229 0.000 1.096 100 I CA 0.757 62.145 61.300 0.148 0.000 1.408 100 I CB 0.120 38.177 38.000 0.094 0.000 1.092 100 I HN 0.668 nan 8.210 nan 0.000 0.423 101 R N 0.644 121.280 120.500 0.227 0.000 2.764 101 R HA 0.137 4.478 4.340 0.002 0.000 0.250 101 R C -0.583 175.851 176.300 0.222 0.000 1.122 101 R CA -0.321 55.911 56.100 0.220 0.000 1.022 101 R CB 0.557 30.921 30.300 0.107 0.000 1.266 101 R HN 0.055 nan 8.270 nan 0.000 0.454 102 D N 2.181 122.746 120.400 0.274 0.000 3.945 102 D HA -0.328 4.313 4.640 0.002 0.000 0.166 102 D C 0.766 177.222 176.300 0.260 0.000 0.775 102 D CA 2.428 56.601 54.000 0.288 0.000 0.954 102 D CB -0.481 40.442 40.800 0.204 0.000 0.433 102 D HN 0.567 nan 8.370 nan 0.000 0.385 103 L N 0.553 121.880 121.223 0.173 0.000 2.629 103 L HA 0.166 4.507 4.340 0.002 0.000 0.230 103 L C 0.146 177.044 176.870 0.048 0.000 1.151 103 L CA -0.143 54.747 54.840 0.082 0.000 0.924 103 L CB 0.392 42.504 42.059 0.087 0.000 1.137 103 L HN -0.035 nan 8.230 nan 0.000 0.457 104 V N 1.345 121.300 119.914 0.068 0.000 2.364 104 V HA 0.229 4.350 4.120 0.002 0.000 0.272 104 V C 0.323 176.430 176.094 0.022 0.000 1.036 104 V CA -0.704 61.621 62.300 0.042 0.000 0.880 104 V CB 1.537 33.391 31.823 0.052 0.000 0.991 104 V HN 0.039 nan 8.190 nan 0.000 0.460 105 V N 1.288 121.195 119.914 -0.012 0.000 2.834 105 V HA 0.586 4.707 4.120 0.002 0.000 0.313 105 V C 0.025 176.114 176.094 -0.008 0.000 1.060 105 V CA -0.829 61.457 62.300 -0.024 0.000 0.989 105 V CB 1.906 33.690 31.823 -0.064 0.000 1.041 105 V HN 0.734 nan 8.190 nan 0.000 0.459 106 D N 3.510 123.912 120.400 0.004 0.000 2.352 106 D HA 0.209 4.850 4.640 0.002 0.000 0.245 106 D C 0.798 177.090 176.300 -0.013 0.000 1.224 106 D CA -0.227 53.784 54.000 0.019 0.000 0.879 106 D CB 1.207 42.029 40.800 0.038 0.000 1.057 106 D HN 0.572 nan 8.370 nan 0.000 0.491 107 M N 2.679 122.242 119.600 -0.061 0.000 2.659 107 M HA 0.062 4.543 4.480 0.002 0.000 0.243 107 M C 1.892 178.033 176.300 -0.264 0.000 1.111 107 M CA -0.010 55.139 55.300 -0.252 0.000 1.070 107 M CB -0.495 31.795 32.600 -0.518 0.000 1.525 107 M HN 0.452 nan 8.290 nan 0.000 0.517 108 G N 1.365 110.159 108.800 -0.011 0.000 2.766 108 G HA2 -0.325 3.636 3.960 0.002 0.000 0.222 108 G HA3 -0.325 3.636 3.960 0.002 0.000 0.222 108 G C 1.324 176.288 174.900 0.106 0.000 1.225 108 G CA 1.161 46.322 45.100 0.102 0.000 0.784 108 G HN 0.475 nan 8.290 nan 0.000 0.631 109 Q N -0.767 119.097 119.800 0.107 0.000 2.234 109 Q HA -0.053 4.288 4.340 0.002 0.000 0.206 109 Q C 2.208 178.345 176.000 0.230 0.000 0.980 109 Q CA 1.183 57.072 55.803 0.145 0.000 0.869 109 Q CB -0.260 28.547 28.738 0.116 0.000 0.912 109 Q HN 0.558 nan 8.270 nan 0.000 0.436 110 F N -0.311 119.663 119.950 0.039 0.000 2.134 110 F HA -0.254 4.274 4.527 0.001 0.000 0.299 110 F C 1.391 177.207 175.800 0.028 0.000 1.097 110 F CA 1.356 59.345 58.000 -0.017 0.000 1.264 110 F CB -0.100 38.734 39.000 -0.276 0.000 1.001 110 F HN 0.042 nan 8.300 nan 0.000 0.479 111 Y N 0.171 120.554 120.300 0.139 0.000 2.263 111 Y HA 0.086 4.637 4.550 0.001 0.000 0.292 111 Y C 2.601 178.556 175.900 0.092 0.000 1.130 111 Y CA 0.455 58.602 58.100 0.077 0.000 1.179 111 Y CB -1.679 36.875 38.460 0.157 0.000 0.998 111 Y HN 0.134 nan 8.280 nan 0.000 0.532 112 A N 0.089 123.044 122.820 0.225 0.000 1.940 112 A HA -0.202 4.119 4.320 0.002 0.000 0.219 112 A C 2.105 179.744 177.584 0.092 0.000 1.176 112 A CA 1.605 53.730 52.037 0.146 0.000 0.631 112 A CB -0.462 18.607 19.000 0.115 0.000 0.814 112 A HN 0.342 nan 8.150 nan 0.000 0.446 113 Q N -1.945 117.899 119.800 0.074 0.000 2.230 113 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 113 Q C 1.811 177.814 176.000 0.005 0.000 0.963 113 Q CA 1.257 57.078 55.803 0.029 0.000 0.866 113 Q CB -0.509 28.259 28.738 0.049 0.000 0.931 113 Q HN 0.861 nan 8.270 nan 0.000 0.452 114 Y N 2.299 122.511 120.300 -0.146 0.000 2.163 114 Y HA -0.141 4.410 4.550 0.002 0.000 0.288 114 Y C 1.861 177.721 175.900 -0.068 0.000 1.136 114 Y CA 1.587 59.601 58.100 -0.143 0.000 1.147 114 Y CB 0.021 38.394 38.460 -0.145 0.000 0.987 114 Y HN 0.118 nan 8.280 nan 0.000 0.509 115 E N 0.029 120.203 120.200 -0.044 0.000 2.153 115 E HA -0.226 4.125 4.350 0.002 0.000 0.194 115 E C 2.112 178.637 176.600 -0.126 0.000 0.988 115 E CA 1.194 57.526 56.400 -0.113 0.000 0.811 115 E CB -0.158 29.557 29.700 0.025 0.000 0.746 115 E HN 0.441 nan 8.360 nan 0.000 0.466 116 K N 0.736 121.091 120.400 -0.076 0.000 2.103 116 K HA -0.166 4.155 4.320 0.002 0.000 0.207 116 K C 1.889 178.418 176.600 -0.119 0.000 1.048 116 K CA 1.255 57.501 56.287 -0.069 0.000 0.930 116 K CB -0.152 32.330 32.500 -0.030 0.000 0.716 116 K HN 0.176 nan 8.250 nan 0.000 0.444 117 I N -1.067 119.400 120.570 -0.172 0.000 3.749 117 I HA 0.069 4.240 4.170 0.002 0.000 0.314 117 I C -0.805 175.113 176.117 -0.332 0.000 1.267 117 I CA 0.032 61.219 61.300 -0.188 0.000 1.169 117 I CB -0.441 37.481 38.000 -0.130 0.000 1.009 117 I HN -0.048 nan 8.210 nan 0.000 0.444 118 K N 1.013 121.145 120.400 -0.446 0.000 4.361 118 K HA -0.106 4.215 4.320 0.002 0.000 0.294 118 K C -2.157 173.667 176.600 -1.295 0.000 0.970 118 K CA 0.511 56.292 56.287 -0.844 0.000 0.913 118 K CB -1.135 30.997 32.500 -0.613 0.000 1.583 118 K HN 0.375 nan 8.250 nan 0.000 0.438 119 P HA 0.041 nan 4.420 nan 0.000 0.225 119 P C -1.265 175.410 177.300 -1.042 0.000 1.813 119 P CA 0.185 62.709 63.100 -0.959 0.000 1.013 119 P CB -0.450 30.778 31.700 -0.786 0.000 1.961 120 Y N -1.463 118.081 120.300 -1.260 0.000 2.624 120 Y HA 0.480 5.030 4.550 0.001 0.000 0.334 120 Y C -0.608 174.811 175.900 -0.801 0.000 1.155 120 Y CA -2.164 55.446 58.100 -0.817 0.000 1.046 120 Y CB 0.279 38.535 38.460 -0.340 0.000 1.316 120 Y HN -0.194 nan 8.280 nan 0.000 0.457 121 L N 2.670 123.856 121.223 -0.061 0.000 2.456 121 L HA 0.388 4.729 4.340 0.002 0.000 0.272 121 L C -0.874 176.018 176.870 0.037 0.000 1.189 121 L CA 0.227 55.113 54.840 0.078 0.000 0.846 121 L CB 0.272 42.443 42.059 0.186 0.000 1.111 121 L HN 0.673 nan 8.230 nan 0.000 0.475 122 L N 5.959 127.190 121.223 0.014 0.000 2.388 122 L HA 0.451 4.792 4.340 0.002 0.000 0.267 122 L C -0.479 176.398 176.870 0.013 0.000 0.995 122 L CA -0.284 54.567 54.840 0.019 0.000 0.864 122 L CB 1.002 43.054 42.059 -0.010 0.000 1.216 122 L HN 0.619 nan 8.230 nan 0.000 0.430 123 N N 2.280 120.996 118.700 0.027 0.000 2.442 123 N HA 0.091 4.832 4.740 0.002 0.000 0.274 123 N C 0.328 175.854 175.510 0.027 0.000 1.002 123 N CA -0.440 52.620 53.050 0.016 0.000 0.910 123 N CB 1.551 40.062 38.487 0.039 0.000 1.244 123 N HN 0.619 nan 8.380 nan 0.000 0.492 124 N N 3.178 121.885 118.700 0.013 0.000 2.626 124 N HA 0.016 4.757 4.740 0.002 0.000 0.193 124 N C 1.181 176.705 175.510 0.023 0.000 1.213 124 N CA 0.962 54.021 53.050 0.015 0.000 0.914 124 N CB -0.153 38.338 38.487 0.006 0.000 0.994 124 N HN 0.787 nan 8.380 nan 0.000 0.447 125 G N -1.320 107.505 108.800 0.041 0.000 2.205 125 G HA2 -0.353 3.608 3.960 0.002 0.000 0.261 125 G HA3 -0.353 3.608 3.960 0.002 0.000 0.261 125 G C -0.197 174.726 174.900 0.040 0.000 0.980 125 G CA 0.329 45.457 45.100 0.047 0.000 0.632 125 G HN 0.544 nan 8.290 nan 0.000 0.533 126 Q N 0.109 119.928 119.800 0.031 0.000 2.352 126 Q HA 0.402 4.743 4.340 0.002 0.000 0.260 126 Q C 0.666 176.686 176.000 0.033 0.000 0.976 126 Q CA -0.139 55.678 55.803 0.024 0.000 0.881 126 Q CB 0.316 29.063 28.738 0.014 0.000 1.235 126 Q HN 0.310 nan 8.270 nan 0.000 0.419 127 N N 1.155 119.871 118.700 0.027 0.000 2.738 127 N HA -0.111 4.630 4.740 0.002 0.000 0.249 127 N C -2.466 173.074 175.510 0.051 0.000 1.047 127 N CA 0.284 53.353 53.050 0.031 0.000 0.707 127 N CB -1.057 37.446 38.487 0.026 0.000 0.937 127 N HN 0.486 nan 8.380 nan 0.000 0.545 128 P HA 0.135 nan 4.420 nan 0.000 0.267 128 P C -2.107 175.212 177.300 0.031 0.000 1.200 128 P CA -0.482 62.647 63.100 0.048 0.000 0.772 128 P CB 0.049 31.758 31.700 0.015 0.000 0.855 129 P HA 0.154 nan 4.420 nan 0.000 0.276 129 P C 0.498 177.776 177.300 -0.037 0.000 1.244 129 P CA -0.384 62.714 63.100 -0.003 0.000 0.801 129 P CB 0.794 32.473 31.700 -0.035 0.000 1.006 130 A N 2.772 125.577 122.820 -0.024 0.000 1.877 130 A HA -0.148 4.173 4.320 0.002 0.000 0.216 130 A C 1.909 179.467 177.584 -0.044 0.000 1.186 130 A CA 1.434 53.455 52.037 -0.027 0.000 0.620 130 A CB -0.470 18.519 19.000 -0.017 0.000 0.822 130 A HN 0.606 nan 8.150 nan 0.000 0.443 131 R N -1.185 119.284 120.500 -0.051 0.000 2.350 131 R HA 0.220 4.561 4.340 0.002 0.000 0.116 131 R C -0.094 176.147 176.300 -0.098 0.000 1.612 131 R CA -0.043 56.020 56.100 -0.062 0.000 1.379 131 R CB -0.163 30.113 30.300 -0.040 0.000 1.174 131 R HN 0.514 nan 8.270 nan 0.000 0.442 132 E N 2.590 122.745 120.200 -0.076 0.000 2.345 132 E HA 0.097 4.448 4.350 0.002 0.000 0.259 132 E C -0.634 175.916 176.600 -0.084 0.000 1.117 132 E CA -0.280 56.063 56.400 -0.095 0.000 0.913 132 E CB 0.476 30.153 29.700 -0.038 0.000 1.057 132 E HN 0.281 nan 8.360 nan 0.000 0.432 133 H N 0.808 119.871 119.070 -0.012 0.000 2.897 133 H HA 0.100 4.657 4.556 0.001 0.000 0.347 133 H C 0.000 175.318 175.328 -0.018 0.000 1.068 133 H CA 0.177 56.217 56.048 -0.013 0.000 1.426 133 H CB 0.374 30.129 29.762 -0.012 0.000 1.410 133 H HN 0.293 nan 8.280 nan 0.000 0.597 134 L N 3.149 124.440 121.223 0.113 0.000 2.281 134 L HA 0.226 4.566 4.340 0.002 0.000 0.285 134 L C 0.596 177.484 176.870 0.031 0.000 1.074 134 L CA 0.058 54.927 54.840 0.049 0.000 0.817 134 L CB 0.535 42.611 42.059 0.029 0.000 1.168 134 L HN 0.422 nan 8.230 nan 0.000 0.434 135 Q N 4.024 123.831 119.800 0.011 0.000 2.309 135 Q HA 0.382 4.723 4.340 0.002 0.000 0.270 135 Q C -0.831 175.157 176.000 -0.021 0.000 1.023 135 Q CA -0.901 54.894 55.803 -0.013 0.000 0.758 135 Q CB 1.601 30.324 28.738 -0.024 0.000 1.247 135 Q HN 0.485 nan 8.270 nan 0.000 0.455 136 M N 4.143 123.729 119.600 -0.023 0.000 2.248 136 M HA 0.123 4.604 4.480 0.002 0.000 0.337 136 M C -1.755 174.528 176.300 -0.027 0.000 1.121 136 M CA -1.916 53.371 55.300 -0.021 0.000 1.155 136 M CB -0.270 32.319 32.600 -0.019 0.000 1.514 136 M HN 0.428 nan 8.290 nan 0.000 0.452 137 P HA -0.202 nan 4.420 nan 0.000 0.216 137 P C 1.226 178.510 177.300 -0.026 0.000 1.150 137 P CA 1.400 64.486 63.100 -0.024 0.000 0.843 137 P CB 0.022 31.712 31.700 -0.017 0.000 0.787 138 E N 0.059 120.246 120.200 -0.023 0.000 2.097 138 E HA -0.283 4.068 4.350 0.002 0.000 0.196 138 E C 1.915 178.494 176.600 -0.035 0.000 1.000 138 E CA 1.580 57.966 56.400 -0.024 0.000 0.804 138 E CB -0.414 29.274 29.700 -0.021 0.000 0.740 138 E HN 0.292 nan 8.360 nan 0.000 0.454 139 Q N -0.732 119.043 119.800 -0.042 0.000 2.163 139 Q HA -0.049 4.292 4.340 0.002 0.000 0.198 139 Q C 2.220 178.178 176.000 -0.071 0.000 0.954 139 Q CA 1.001 56.769 55.803 -0.058 0.000 0.851 139 Q CB -0.007 28.696 28.738 -0.059 0.000 0.928 139 Q HN 0.055 nan 8.270 nan 0.000 0.459 140 R N 1.738 122.198 120.500 -0.066 0.000 2.096 140 R HA -0.153 4.188 4.340 0.002 0.000 0.235 140 R C 1.426 177.682 176.300 -0.073 0.000 1.127 140 R CA 1.647 57.696 56.100 -0.084 0.000 0.968 140 R CB -0.229 30.024 30.300 -0.079 0.000 0.861 140 R HN 0.218 nan 8.270 nan 0.000 0.440 141 E N 0.090 120.263 120.200 -0.045 0.000 2.273 141 E HA -0.184 4.167 4.350 0.002 0.000 0.198 141 E C 1.296 177.886 176.600 -0.016 0.000 1.002 141 E CA 1.335 57.723 56.400 -0.019 0.000 0.828 141 E CB 0.077 29.771 29.700 -0.010 0.000 0.747 141 E HN 0.387 nan 8.360 nan 0.000 0.491 142 K N -0.150 120.222 120.400 -0.048 0.000 2.432 142 K HA -0.006 4.315 4.320 0.002 0.000 0.196 142 K C 1.650 178.212 176.600 -0.063 0.000 1.038 142 K CA 0.430 56.681 56.287 -0.060 0.000 0.986 142 K CB 0.247 32.682 32.500 -0.107 0.000 0.782 142 K HN 0.209 nan 8.250 nan 0.000 0.485 143 L N 0.793 121.980 121.223 -0.060 0.000 2.446 143 L HA 0.030 4.371 4.340 0.002 0.000 0.219 143 L C 0.060 177.021 176.870 0.152 0.000 1.116 143 L CA 0.133 54.958 54.840 -0.026 0.000 0.844 143 L CB -0.138 41.850 42.059 -0.119 0.000 0.970 143 L HN 0.026 nan 8.230 nan 0.000 0.457 144 D N 1.311 121.793 120.400 0.137 0.000 2.382 144 D HA 0.274 4.915 4.640 0.002 0.000 0.259 144 D C 1.143 177.513 176.300 0.116 0.000 1.224 144 D CA 1.282 55.400 54.000 0.197 0.000 0.894 144 D CB 1.240 42.115 40.800 0.124 0.000 1.127 144 D HN 0.309 nan 8.370 nan 0.000 0.487 145 G N 1.788 110.632 108.800 0.072 0.000 2.231 145 G HA2 -0.232 3.729 3.960 0.002 0.000 0.206 145 G HA3 -0.232 3.729 3.960 0.002 0.000 0.206 145 G C 0.852 175.766 174.900 0.025 0.000 0.996 145 G CA 0.099 45.216 45.100 0.028 0.000 0.645 145 G HN 0.486 nan 8.290 nan 0.000 0.498 146 L N -0.908 120.347 121.223 0.054 0.000 2.600 146 L HA 0.260 4.601 4.340 0.002 0.000 0.213 146 L C 2.277 179.160 176.870 0.021 0.000 1.045 146 L CA 0.730 55.599 54.840 0.049 0.000 0.863 146 L CB -0.475 41.623 42.059 0.064 0.000 1.189 146 L HN 0.322 nan 8.230 nan 0.000 0.484 147 Y N 0.343 120.610 120.300 -0.056 0.000 2.616 147 Y HA 0.075 4.626 4.550 0.001 0.000 0.296 147 Y C 1.625 177.513 175.900 -0.021 0.000 1.154 147 Y CA 0.414 58.478 58.100 -0.060 0.000 1.325 147 Y CB -0.549 37.863 38.460 -0.080 0.000 1.007 147 Y HN 0.086 nan 8.280 nan 0.000 0.542 148 E N 0.389 120.220 120.200 -0.615 0.000 2.502 148 E HA 0.031 4.382 4.350 0.002 0.000 0.194 148 E C 0.578 177.037 176.600 -0.235 0.000 1.062 148 E CA 0.098 56.155 56.400 -0.571 0.000 0.867 148 E CB -0.153 29.235 29.700 -0.519 0.000 0.888 148 E HN 0.477 nan 8.360 nan 0.000 0.510 149 C N 1.246 120.463 119.300 -0.138 0.000 2.611 149 C HA 0.059 4.520 4.460 0.002 0.000 0.416 149 C C 1.688 176.649 174.990 -0.047 0.000 1.366 149 C CA -0.391 58.587 59.018 -0.066 0.000 1.761 149 C CB -0.589 27.137 27.740 -0.022 0.000 2.619 149 C HN 0.613 nan 8.230 nan 0.000 0.606 150 I N 3.711 124.259 120.570 -0.037 0.000 3.928 150 I HA 0.284 4.455 4.170 0.002 0.000 0.335 150 I C 0.576 176.694 176.117 0.001 0.000 1.325 150 I CA -0.142 61.144 61.300 -0.023 0.000 1.107 150 I CB -0.452 37.530 38.000 -0.029 0.000 1.014 150 I HN 0.756 nan 8.210 nan 0.000 0.400 151 L N 1.651 122.889 121.223 0.026 0.000 3.762 151 L HA -0.266 4.075 4.340 0.002 0.000 0.460 151 L C 1.473 178.377 176.870 0.057 0.000 1.255 151 L CA 0.262 55.185 54.840 0.139 0.000 0.783 151 L CB -1.826 40.302 42.059 0.114 0.000 1.600 151 L HN 0.811 nan 8.230 nan 0.000 0.862 152 C N -2.483 116.773 119.300 -0.074 0.000 2.590 152 C HA 0.676 5.137 4.460 0.002 0.000 0.272 152 C C 2.039 176.795 174.990 -0.389 0.000 1.338 152 C CA 0.352 59.270 59.018 -0.166 0.000 1.746 152 C CB 0.421 28.094 27.740 -0.112 0.000 2.020 152 C HN 1.531 nan 8.230 nan 0.000 0.531 153 A N -0.824 121.647 122.820 -0.580 0.000 3.384 153 A HA -0.260 4.061 4.320 0.002 0.000 0.260 153 A C 1.451 178.781 177.584 -0.424 0.000 1.168 153 A CA 1.018 52.494 52.037 -0.935 0.000 1.253 153 A CB -2.671 15.488 19.000 -1.400 0.000 1.122 153 A HN 0.779 nan 8.150 nan 0.000 0.934 154 C N -0.321 118.829 119.300 -0.251 0.000 2.393 154 C HA -0.287 4.174 4.460 0.002 0.000 0.276 154 C C 3.014 177.927 174.990 -0.129 0.000 1.215 154 C CA 1.946 60.873 59.018 -0.151 0.000 1.743 154 C CB -1.920 25.759 27.740 -0.103 0.000 2.044 154 C HN 1.295 nan 8.230 nan 0.000 0.464 155 C N -0.054 119.172 119.300 -0.123 0.000 2.442 155 C HA -0.069 4.391 4.460 0.002 0.000 0.279 155 C C 2.842 177.731 174.990 -0.168 0.000 1.237 155 C CA 1.404 60.354 59.018 -0.113 0.000 1.722 155 C CB -1.616 26.072 27.740 -0.085 0.000 2.056 155 C HN 0.555 nan 8.230 nan 0.000 0.469 156 S N 1.512 117.077 115.700 -0.226 0.000 2.383 156 S HA -0.151 4.320 4.470 0.002 0.000 0.229 156 S C 1.941 176.311 174.600 -0.385 0.000 1.030 156 S CA 2.229 60.142 58.200 -0.478 0.000 1.002 156 S CB -0.772 61.986 63.200 -0.736 0.000 0.829 156 S HN 0.933 nan 8.310 nan 0.000 0.467 157 T N -0.551 113.901 114.554 -0.170 0.000 3.194 157 T HA 0.126 4.477 4.350 0.002 0.000 0.251 157 T C 1.169 176.023 174.700 0.257 0.000 1.132 157 T CA 0.716 62.901 62.100 0.142 0.000 1.028 157 T CB -0.081 68.832 68.868 0.076 0.000 0.976 157 T HN 0.353 nan 8.240 nan 0.000 0.535 158 S N -0.742 114.954 115.700 -0.007 0.000 2.650 158 S HA 0.286 4.757 4.470 0.002 0.000 0.240 158 S C 0.384 174.734 174.600 -0.416 0.000 1.007 158 S CA -0.727 57.459 58.200 -0.024 0.000 0.984 158 S CB -0.595 62.601 63.200 -0.005 0.000 0.910 158 S HN 0.526 nan 8.310 nan 0.000 0.509 159 C N 3.283 122.219 119.300 -0.607 0.000 2.255 159 C HA 0.643 5.104 4.460 0.002 0.000 0.326 159 C C -1.349 172.877 174.990 -1.274 0.000 1.258 159 C CA -1.938 56.680 59.018 -0.667 0.000 1.676 159 C CB 0.869 28.468 27.740 -0.236 0.000 2.314 159 C HN 0.302 nan 8.230 nan 0.000 0.509 160 P HA -0.132 nan 4.420 nan 0.000 0.216 160 P C 1.843 178.631 177.300 -0.853 0.000 1.157 160 P CA 1.658 64.027 63.100 -1.219 0.000 0.880 160 P CB 0.136 31.538 31.700 -0.498 0.000 0.791 161 S N -1.999 113.463 115.700 -0.398 0.000 2.400 161 S HA -0.158 4.313 4.470 0.002 0.000 0.232 161 S C 1.605 176.208 174.600 0.006 0.000 1.025 161 S CA 0.833 58.902 58.200 -0.218 0.000 0.993 161 S CB -1.031 61.853 63.200 -0.528 0.000 0.808 161 S HN 0.071 nan 8.310 nan 0.000 0.478 162 F N 0.962 120.894 119.950 -0.029 0.000 2.186 162 F HA -0.065 4.463 4.527 0.002 0.000 0.299 162 F C 1.697 177.547 175.800 0.082 0.000 1.090 162 F CA 1.081 59.172 58.000 0.150 0.000 1.307 162 F CB -0.264 38.769 39.000 0.055 0.000 1.019 162 F HN 0.280 nan 8.300 nan 0.000 0.489 163 W N -0.042 121.137 121.300 -0.203 0.000 2.333 163 W HA -0.211 4.450 4.660 0.001 0.000 0.316 163 W C 2.295 178.716 176.519 -0.163 0.000 1.215 163 W CA 1.083 58.199 57.345 -0.381 0.000 1.278 163 W CB -1.848 27.088 29.460 -0.873 0.000 1.154 163 W HN 0.192 nan 8.180 nan 0.000 0.486 164 W N -0.636 120.821 121.300 0.262 0.000 2.519 164 W HA -0.040 4.621 4.660 0.002 0.000 0.266 164 W C 0.624 177.195 176.519 0.088 0.000 1.253 164 W CA 0.281 57.719 57.345 0.156 0.000 1.274 164 W CB -0.373 29.177 29.460 0.149 0.000 1.114 164 W HN -0.244 nan 8.180 nan 0.000 0.596 165 N N 0.005 118.853 118.700 0.247 0.000 2.673 165 N HA 0.073 4.814 4.740 0.002 0.000 0.265 165 N C -2.352 173.151 175.510 -0.012 0.000 1.709 165 N CA -0.578 52.555 53.050 0.139 0.000 0.792 165 N CB 0.868 39.501 38.487 0.243 0.000 1.286 165 N HN -0.088 nan 8.380 nan 0.000 0.506 166 P HA -0.044 nan 4.420 nan 0.000 0.239 166 P C 0.202 177.319 177.300 -0.305 0.000 1.184 166 P CA 1.169 63.892 63.100 -0.628 0.000 0.760 166 P CB 0.344 31.722 31.700 -0.538 0.000 0.884 167 D N -1.837 118.491 120.400 -0.119 0.000 2.520 167 D HA 0.052 4.693 4.640 0.002 0.000 0.223 167 D C 1.266 177.547 176.300 -0.032 0.000 1.186 167 D CA 0.056 54.025 54.000 -0.051 0.000 0.821 167 D CB -0.024 40.748 40.800 -0.048 0.000 1.072 167 D HN 0.099 nan 8.370 nan 0.000 0.518 168 K N -0.598 119.789 120.400 -0.021 0.000 2.306 168 K HA 0.155 4.476 4.320 0.002 0.000 0.200 168 K C 0.101 176.836 176.600 0.225 0.000 1.083 168 K CA -0.255 56.022 56.287 -0.016 0.000 0.959 168 K CB 0.733 33.008 32.500 -0.375 0.000 0.994 168 K HN -0.025 nan 8.250 nan 0.000 0.492 169 F N 2.527 122.556 119.950 0.131 0.000 2.438 169 F HA 0.106 4.634 4.527 0.002 0.000 0.356 169 F C 1.179 177.094 175.800 0.191 0.000 1.099 169 F CA -1.007 57.109 58.000 0.193 0.000 1.185 169 F CB 0.468 39.595 39.000 0.211 0.000 1.115 169 F HN -0.132 nan 8.300 nan 0.000 0.526 170 I N 4.084 124.445 120.570 -0.349 0.000 2.226 170 I HA 0.004 4.174 4.170 0.002 0.000 0.245 170 I C 1.339 177.188 176.117 -0.447 0.000 1.100 170 I CA 1.712 62.827 61.300 -0.310 0.000 1.374 170 I CB -1.721 36.136 38.000 -0.240 0.000 1.057 170 I HN 0.773 nan 8.210 nan 0.000 0.413 171 G N 0.537 108.662 108.800 -1.125 0.000 2.650 171 G HA2 -0.099 3.862 3.960 0.002 0.000 0.686 171 G HA3 -0.099 3.862 3.960 0.002 0.000 0.686 171 G C -1.939 172.689 174.900 -0.452 0.000 1.205 171 G CA -0.275 44.386 45.100 -0.732 0.000 0.781 171 G HN -0.019 nan 8.290 nan 0.000 0.648 172 P HA -0.178 nan 4.420 nan 0.000 0.215 172 P C 2.215 179.441 177.300 -0.124 0.000 1.157 172 P CA 2.967 65.983 63.100 -0.140 0.000 0.874 172 P CB -0.140 31.503 31.700 -0.094 0.000 0.790 173 A N 0.400 123.148 122.820 -0.120 0.000 1.869 173 A HA -0.175 4.146 4.320 0.002 0.000 0.218 173 A C 2.683 180.218 177.584 -0.083 0.000 1.203 173 A CA 2.704 54.707 52.037 -0.058 0.000 0.638 173 A CB -2.028 16.993 19.000 0.035 0.000 0.831 173 A HN 0.315 nan 8.150 nan 0.000 0.450 174 G N -0.528 108.175 108.800 -0.162 0.000 2.421 174 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 174 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 174 G C 1.564 176.442 174.900 -0.038 0.000 1.171 174 G CA 1.080 46.135 45.100 -0.076 0.000 0.775 174 G HN 0.445 nan 8.290 nan 0.000 0.543 175 L N -0.345 120.822 121.223 -0.094 0.000 2.141 175 L HA 0.047 4.388 4.340 0.002 0.000 0.209 175 L C 2.694 179.576 176.870 0.021 0.000 1.094 175 L CA 0.238 55.046 54.840 -0.054 0.000 0.763 175 L CB -0.392 41.605 42.059 -0.104 0.000 0.908 175 L HN 0.204 nan 8.230 nan 0.000 0.437 176 L N 0.288 121.521 121.223 0.017 0.000 1.989 176 L HA -0.237 4.104 4.340 0.002 0.000 0.211 176 L C 2.722 179.658 176.870 0.110 0.000 1.071 176 L CA 2.011 56.891 54.840 0.066 0.000 0.749 176 L CB -0.469 41.612 42.059 0.037 0.000 0.890 176 L HN 0.185 nan 8.230 nan 0.000 0.431 177 A N -0.672 122.218 122.820 0.117 0.000 1.908 177 A HA -0.171 4.150 4.320 0.002 0.000 0.218 177 A C 2.440 180.130 177.584 0.178 0.000 1.181 177 A CA 1.872 54.014 52.037 0.176 0.000 0.627 177 A CB -1.190 18.005 19.000 0.325 0.000 0.818 177 A HN 0.594 nan 8.150 nan 0.000 0.445 178 A N -1.538 121.362 122.820 0.134 0.000 1.883 178 A HA -0.160 4.161 4.320 0.002 0.000 0.217 178 A C 2.163 179.850 177.584 0.171 0.000 1.186 178 A CA 1.776 53.889 52.037 0.127 0.000 0.624 178 A CB -0.851 18.185 19.000 0.060 0.000 0.822 178 A HN 0.680 nan 8.150 nan 0.000 0.444 179 Y N 1.060 121.372 120.300 0.020 0.000 2.224 179 Y HA -0.219 4.332 4.550 0.001 0.000 0.289 179 Y C 2.439 178.322 175.900 -0.028 0.000 1.146 179 Y CA 1.915 60.020 58.100 0.008 0.000 1.182 179 Y CB -0.405 38.067 38.460 0.020 0.000 0.983 179 Y HN 0.452 nan 8.280 nan 0.000 0.524 180 R N -0.707 119.745 120.500 -0.081 0.000 2.159 180 R HA -0.175 4.166 4.340 0.002 0.000 0.237 180 R C 1.152 177.144 176.300 -0.514 0.000 1.131 180 R CA 2.193 58.104 56.100 -0.314 0.000 0.982 180 R CB -1.051 29.051 30.300 -0.331 0.000 0.868 180 R HN 0.300 nan 8.270 nan 0.000 0.453 181 F N -0.458 119.425 119.950 -0.111 0.000 2.714 181 F HA 0.277 4.805 4.527 0.002 0.000 0.294 181 F C 1.636 177.350 175.800 -0.143 0.000 1.120 181 F CA -0.044 57.883 58.000 -0.123 0.000 1.398 181 F CB 0.066 38.992 39.000 -0.124 0.000 1.120 181 F HN -0.098 nan 8.300 nan 0.000 0.589 182 L N 0.156 121.371 121.223 -0.014 0.000 2.056 182 L HA -0.160 4.181 4.340 0.002 0.000 0.207 182 L C 1.763 178.523 176.870 -0.184 0.000 1.078 182 L CA 1.192 55.998 54.840 -0.057 0.000 0.749 182 L CB -0.425 41.655 42.059 0.035 0.000 0.901 182 L HN 0.178 nan 8.230 nan 0.000 0.433 183 I N -4.269 116.059 120.570 -0.404 0.000 3.928 183 I HA 0.182 4.353 4.170 0.002 0.000 0.335 183 I C 0.403 176.366 176.117 -0.256 0.000 1.325 183 I CA -0.536 60.544 61.300 -0.367 0.000 1.107 183 I CB -0.616 37.057 38.000 -0.546 0.000 1.014 183 I HN -0.097 nan 8.210 nan 0.000 0.400 184 D N 1.848 122.121 120.400 -0.211 0.000 2.382 184 D HA 0.003 4.644 4.640 0.002 0.000 0.259 184 D C 1.555 177.785 176.300 -0.116 0.000 1.224 184 D CA 0.776 54.680 54.000 -0.160 0.000 0.894 184 D CB 1.273 41.993 40.800 -0.134 0.000 1.127 184 D HN 0.353 nan 8.370 nan 0.000 0.487 185 S N 4.221 119.852 115.700 -0.116 0.000 2.440 185 S HA -0.207 4.264 4.470 0.002 0.000 0.238 185 S C 1.567 176.092 174.600 -0.125 0.000 1.010 185 S CA 0.769 58.907 58.200 -0.103 0.000 0.972 185 S CB -0.073 63.074 63.200 -0.089 0.000 0.774 185 S HN 0.563 nan 8.310 nan 0.000 0.501 186 R N 1.012 121.425 120.500 -0.145 0.000 2.275 186 R HA 0.226 4.567 4.340 0.002 0.000 0.199 186 R C 0.098 176.289 176.300 -0.183 0.000 0.989 186 R CA 0.655 56.601 56.100 -0.256 0.000 1.016 186 R CB -0.284 29.861 30.300 -0.257 0.000 0.918 186 R HN 0.508 nan 8.270 nan 0.000 0.473 187 D N 0.269 120.624 120.400 -0.075 0.000 2.312 187 D HA -0.004 4.637 4.640 0.002 0.000 0.252 187 D C 0.733 177.007 176.300 -0.045 0.000 1.150 187 D CA 0.080 54.066 54.000 -0.024 0.000 0.870 187 D CB 1.166 41.995 40.800 0.048 0.000 1.153 187 D HN 0.059 nan 8.370 nan 0.000 0.457 188 T N 0.197 114.728 114.554 -0.038 0.000 3.092 188 T HA 0.145 4.496 4.350 0.002 0.000 0.258 188 T C 0.522 175.211 174.700 -0.019 0.000 1.031 188 T CA -0.331 61.749 62.100 -0.033 0.000 0.925 188 T CB 0.205 69.055 68.868 -0.030 0.000 1.036 188 T HN 0.246 nan 8.240 nan 0.000 0.544 189 E N 1.368 121.558 120.200 -0.017 0.000 2.437 189 E HA 0.189 4.539 4.350 0.002 0.000 0.195 189 E C 1.242 177.835 176.600 -0.012 0.000 1.029 189 E CA -0.070 56.321 56.400 -0.015 0.000 0.948 189 E CB 0.019 29.706 29.700 -0.021 0.000 1.082 189 E HN 0.467 nan 8.360 nan 0.000 0.456 190 T N 1.335 115.884 114.554 -0.008 0.000 2.624 190 T HA -0.203 4.148 4.350 0.002 0.000 0.268 190 T C 1.190 175.893 174.700 0.006 0.000 1.041 190 T CA 1.814 63.913 62.100 -0.000 0.000 1.159 190 T CB -0.075 68.792 68.868 -0.002 0.000 0.863 190 T HN 0.160 nan 8.240 nan 0.000 0.434 191 D N 0.502 120.906 120.400 0.006 0.000 2.104 191 D HA -0.081 4.560 4.640 0.002 0.000 0.194 191 D C 2.387 178.693 176.300 0.010 0.000 0.994 191 D CA 1.272 55.279 54.000 0.011 0.000 0.830 191 D CB -0.671 40.134 40.800 0.009 0.000 0.959 191 D HN 0.302 nan 8.370 nan 0.000 0.452 192 S N -0.301 115.400 115.700 0.002 0.000 2.383 192 S HA -0.151 4.320 4.470 0.002 0.000 0.229 192 S C 1.887 176.485 174.600 -0.004 0.000 1.030 192 S CA 1.012 59.212 58.200 -0.000 0.000 1.002 192 S CB 0.051 63.248 63.200 -0.006 0.000 0.829 192 S HN 0.171 nan 8.310 nan 0.000 0.467 193 R N 0.246 120.739 120.500 -0.010 0.000 2.075 193 R HA 0.056 4.397 4.340 0.002 0.000 0.232 193 R C 2.366 178.668 176.300 0.003 0.000 1.126 193 R CA 1.465 57.555 56.100 -0.017 0.000 0.963 193 R CB -0.506 29.781 30.300 -0.020 0.000 0.858 193 R HN 0.400 nan 8.270 nan 0.000 0.435 194 L N 0.787 122.020 121.223 0.017 0.000 2.141 194 L HA -0.162 4.179 4.340 0.002 0.000 0.209 194 L C 1.371 178.263 176.870 0.036 0.000 1.094 194 L CA 0.986 55.844 54.840 0.030 0.000 0.763 194 L CB -0.335 41.747 42.059 0.039 0.000 0.908 194 L HN 0.121 nan 8.230 nan 0.000 0.437 195 D N -0.027 120.391 120.400 0.029 0.000 2.310 195 D HA -0.096 4.545 4.640 0.002 0.000 0.212 195 D C 1.989 178.311 176.300 0.036 0.000 0.965 195 D CA 1.106 55.126 54.000 0.034 0.000 0.879 195 D CB -0.104 40.712 40.800 0.026 0.000 0.921 195 D HN 0.319 nan 8.370 nan 0.000 0.510 196 G N -0.460 108.355 108.800 0.025 0.000 2.985 196 G HA2 0.067 4.028 3.960 0.002 0.000 0.209 196 G HA3 0.067 4.028 3.960 0.002 0.000 0.209 196 G C 1.017 175.940 174.900 0.038 0.000 1.165 196 G CA -0.080 45.035 45.100 0.025 0.000 0.776 196 G HN 0.246 nan 8.290 nan 0.000 0.541 197 L N 0.349 121.599 121.223 0.045 0.000 3.168 197 L HA 0.276 4.617 4.340 0.002 0.000 0.277 197 L C 1.589 178.516 176.870 0.096 0.000 1.245 197 L CA -0.064 54.807 54.840 0.052 0.000 1.035 197 L CB 1.058 43.124 42.059 0.012 0.000 1.399 197 L HN -0.008 nan 8.230 nan 0.000 0.580 198 S N -0.713 115.059 115.700 0.119 0.000 2.575 198 S HA 0.013 4.484 4.470 0.002 0.000 0.215 198 S C 0.714 175.432 174.600 0.197 0.000 0.966 198 S CA -0.243 58.058 58.200 0.169 0.000 0.911 198 S CB -0.198 63.073 63.200 0.117 0.000 0.780 198 S HN 0.535 nan 8.310 nan 0.000 0.514 199 D N 1.299 121.810 120.400 0.186 0.000 2.398 199 D HA 0.234 4.875 4.640 0.002 0.000 0.264 199 D C 1.000 177.440 176.300 0.234 0.000 1.263 199 D CA -0.189 53.924 54.000 0.188 0.000 1.037 199 D CB 0.775 41.696 40.800 0.203 0.000 1.101 199 D HN 0.047 nan 8.370 nan 0.000 0.551 200 A N -1.340 121.589 122.820 0.182 0.000 2.208 200 A HA 0.150 4.471 4.320 0.002 0.000 0.209 200 A C 1.263 178.786 177.584 -0.101 0.000 1.161 200 A CA 0.189 52.231 52.037 0.009 0.000 0.782 200 A CB -0.538 18.373 19.000 -0.149 0.000 0.816 200 A HN 0.465 nan 8.150 nan 0.000 0.477 201 F N -1.832 118.227 119.950 0.183 0.000 2.640 201 F HA 0.073 4.601 4.527 0.001 0.000 0.285 201 F C 2.449 178.415 175.800 0.277 0.000 1.031 201 F CA 0.755 58.874 58.000 0.199 0.000 1.240 201 F CB -0.166 38.933 39.000 0.166 0.000 1.011 201 F HN 0.052 nan 8.300 nan 0.000 0.656 202 S N 0.491 116.426 115.700 0.393 0.000 2.369 202 S HA -0.178 4.293 4.470 0.002 0.000 0.225 202 S C 1.942 176.682 174.600 0.233 0.000 1.043 202 S CA 2.070 60.423 58.200 0.255 0.000 1.074 202 S CB -0.524 62.758 63.200 0.136 0.000 0.962 202 S HN 0.147 nan 8.310 nan 0.000 0.433 203 V N -0.820 119.162 119.914 0.113 0.000 3.048 203 V HA 0.219 4.340 4.120 0.002 0.000 0.241 203 V C 1.378 177.428 176.094 -0.074 0.000 1.129 203 V CA 0.575 62.842 62.300 -0.054 0.000 1.128 203 V CB -0.549 31.041 31.823 -0.389 0.000 0.849 203 V HN 0.350 nan 8.190 nan 0.000 0.475 204 F N 0.441 120.426 119.950 0.058 0.000 2.748 204 F HA 0.133 4.661 4.527 0.002 0.000 0.299 204 F C 2.239 177.873 175.800 -0.278 0.000 1.154 204 F CA 0.386 58.330 58.000 -0.093 0.000 1.446 204 F CB -0.215 38.723 39.000 -0.103 0.000 1.112 204 F HN -0.039 nan 8.300 nan 0.000 0.584 205 R N -0.388 120.005 120.500 -0.179 0.000 2.316 205 R HA -0.051 4.290 4.340 0.002 0.000 0.202 205 R C 0.486 176.244 176.300 -0.902 0.000 1.029 205 R CA 0.132 55.876 56.100 -0.593 0.000 1.018 205 R CB -1.127 28.702 30.300 -0.785 0.000 0.888 205 R HN 0.234 nan 8.270 nan 0.000 0.471 206 C N 1.940 120.902 119.300 -0.562 0.000 2.576 206 C HA 0.127 4.588 4.460 0.002 0.000 0.401 206 C C 1.232 175.989 174.990 -0.387 0.000 1.314 206 C CA -0.458 58.356 59.018 -0.341 0.000 1.855 206 C CB -0.403 27.345 27.740 0.014 0.000 2.537 206 C HN 0.434 nan 8.230 nan 0.000 0.578 207 H N 3.093 122.115 119.070 -0.080 0.000 2.592 207 H HA 0.166 4.723 4.556 0.002 0.000 0.279 207 H C 1.303 176.610 175.328 -0.035 0.000 1.089 207 H CA 0.631 56.650 56.048 -0.049 0.000 1.150 207 H CB 0.343 30.072 29.762 -0.054 0.000 1.575 207 H HN 0.917 nan 8.280 nan 0.000 0.547 208 S N 0.189 115.910 115.700 0.036 0.000 3.361 208 S HA -0.166 4.304 4.470 0.002 0.000 0.288 208 S C 1.626 176.232 174.600 0.011 0.000 1.269 208 S CA 0.617 58.824 58.200 0.012 0.000 0.976 208 S CB -1.882 61.325 63.200 0.012 0.000 1.162 208 S HN 0.427 nan 8.310 nan 0.000 0.643 209 I N 0.185 120.764 120.570 0.015 0.000 2.315 209 I HA -0.240 3.931 4.170 0.002 0.000 0.251 209 I C 1.981 178.085 176.117 -0.021 0.000 1.125 209 I CA 2.011 63.307 61.300 -0.006 0.000 1.392 209 I CB -0.215 37.768 38.000 -0.029 0.000 1.065 209 I HN 0.507 nan 8.210 nan 0.000 0.424 210 M N -1.127 118.456 119.600 -0.028 0.000 2.907 210 M HA -0.315 4.166 4.480 0.002 0.000 0.186 210 M C 1.079 177.356 176.300 -0.039 0.000 0.631 210 M CA 0.412 55.693 55.300 -0.032 0.000 0.700 210 M CB -1.364 31.221 32.600 -0.025 0.000 2.523 210 M HN 0.294 nan 8.290 nan 0.000 0.323 211 N N 0.363 119.032 118.700 -0.052 0.000 2.132 211 N HA -0.180 4.561 4.740 0.002 0.000 0.191 211 N C 1.497 176.971 175.510 -0.059 0.000 1.015 211 N CA 2.193 55.208 53.050 -0.058 0.000 0.864 211 N CB -0.270 38.160 38.487 -0.095 0.000 1.006 211 N HN 0.851 nan 8.380 nan 0.000 0.430 212 C N -0.082 119.178 119.300 -0.066 0.000 2.393 212 C HA -0.073 4.388 4.460 0.002 0.000 0.276 212 C C 2.815 177.776 174.990 -0.049 0.000 1.215 212 C CA 0.370 59.350 59.018 -0.063 0.000 1.743 212 C CB -1.429 26.276 27.740 -0.058 0.000 2.044 212 C HN 0.161 nan 8.230 nan 0.000 0.464 213 V N 3.085 122.975 119.914 -0.041 0.000 2.295 213 V HA -0.199 3.922 4.120 0.002 0.000 0.246 213 V C 2.919 178.995 176.094 -0.030 0.000 1.049 213 V CA 2.651 64.930 62.300 -0.034 0.000 1.024 213 V CB -1.361 30.443 31.823 -0.031 0.000 0.648 213 V HN 0.800 nan 8.190 nan 0.000 0.447 214 S N 1.108 116.791 115.700 -0.028 0.000 2.447 214 S HA -0.110 4.361 4.470 0.002 0.000 0.233 214 S C 1.803 176.389 174.600 -0.023 0.000 1.006 214 S CA 1.407 59.593 58.200 -0.022 0.000 0.957 214 S CB -0.431 62.759 63.200 -0.017 0.000 0.773 214 S HN 0.674 nan 8.310 nan 0.000 0.507 215 V N -1.787 118.109 119.914 -0.030 0.000 3.471 215 V HA 0.324 4.445 4.120 0.002 0.000 0.258 215 V C 1.314 177.385 176.094 -0.038 0.000 1.192 215 V CA -0.361 61.920 62.300 -0.032 0.000 1.116 215 V CB -1.273 30.529 31.823 -0.035 0.000 0.792 215 V HN 0.579 nan 8.190 nan 0.000 0.459 216 C N 5.365 124.641 119.300 -0.040 0.000 2.616 216 C HA 0.281 4.742 4.460 0.002 0.000 0.402 216 C C 0.276 175.242 174.990 -0.039 0.000 1.436 216 C CA -0.470 58.523 59.018 -0.043 0.000 1.521 216 C CB 0.129 27.845 27.740 -0.040 0.000 2.413 216 C HN 0.566 nan 8.230 nan 0.000 0.617 217 P HA -0.067 nan 4.420 nan 0.000 0.228 217 P C 0.588 177.865 177.300 -0.039 0.000 1.151 217 P CA 1.315 64.392 63.100 -0.038 0.000 0.770 217 P CB 0.033 31.709 31.700 -0.040 0.000 0.786 218 K N -0.650 119.723 120.400 -0.045 0.000 2.440 218 K HA 0.266 4.587 4.320 0.002 0.000 0.206 218 K C 1.148 177.720 176.600 -0.048 0.000 1.025 218 K CA -0.001 56.255 56.287 -0.052 0.000 1.135 218 K CB -0.565 31.893 32.500 -0.069 0.000 0.856 218 K HN 0.144 nan 8.250 nan 0.000 0.502 219 G N 2.146 110.923 108.800 -0.038 0.000 2.341 219 G HA2 -0.280 3.681 3.960 0.002 0.000 0.292 219 G HA3 -0.280 3.681 3.960 0.002 0.000 0.292 219 G C 0.176 175.058 174.900 -0.030 0.000 1.021 219 G CA 0.424 45.506 45.100 -0.031 0.000 0.905 219 G HN 0.249 nan 8.290 nan 0.000 0.508 220 L N -1.062 120.141 121.223 -0.034 0.000 2.488 220 L HA 0.547 4.888 4.340 0.002 0.000 0.249 220 L C 0.771 177.628 176.870 -0.022 0.000 1.151 220 L CA -1.027 53.796 54.840 -0.027 0.000 0.806 220 L CB 0.694 42.733 42.059 -0.032 0.000 1.261 220 L HN 0.156 nan 8.230 nan 0.000 0.484 221 N N -0.116 118.575 118.700 -0.014 0.000 2.727 221 N HA 0.250 4.991 4.740 0.002 0.000 0.252 221 N C -2.267 173.225 175.510 -0.029 0.000 1.283 221 N CA -1.643 51.394 53.050 -0.022 0.000 0.782 221 N CB 1.255 39.731 38.487 -0.018 0.000 1.199 221 N HN 0.121 nan 8.380 nan 0.000 0.520 222 P HA -0.063 nan 4.420 nan 0.000 0.216 222 P C 1.137 178.396 177.300 -0.069 0.000 1.150 222 P CA 1.271 64.345 63.100 -0.043 0.000 0.837 222 P CB 0.369 32.042 31.700 -0.044 0.000 0.786 223 T N -0.432 114.082 114.554 -0.067 0.000 2.635 223 T HA -0.225 4.126 4.350 0.002 0.000 0.267 223 T C 1.890 176.506 174.700 -0.140 0.000 1.040 223 T CA 1.453 63.503 62.100 -0.084 0.000 1.156 223 T CB -0.561 68.266 68.868 -0.068 0.000 0.863 223 T HN 0.146 nan 8.240 nan 0.000 0.430 224 R N 0.810 121.221 120.500 -0.149 0.000 2.091 224 R HA -0.084 4.257 4.340 0.002 0.000 0.238 224 R C 2.674 178.745 176.300 -0.382 0.000 1.136 224 R CA 1.484 57.430 56.100 -0.257 0.000 0.959 224 R CB -0.509 29.692 30.300 -0.164 0.000 0.856 224 R HN 0.407 nan 8.270 nan 0.000 0.437 225 A N 1.200 123.888 122.820 -0.220 0.000 1.883 225 A HA -0.169 4.152 4.320 0.002 0.000 0.217 225 A C 2.177 179.534 177.584 -0.378 0.000 1.186 225 A CA 1.521 53.390 52.037 -0.280 0.000 0.624 225 A CB -0.584 18.376 19.000 -0.066 0.000 0.822 225 A HN 0.355 nan 8.150 nan 0.000 0.444 226 I N -0.246 120.184 120.570 -0.233 0.000 2.151 226 I HA -0.272 3.899 4.170 0.002 0.000 0.243 226 I C 2.720 178.688 176.117 -0.248 0.000 1.080 226 I CA 1.228 62.407 61.300 -0.202 0.000 1.339 226 I CB -0.766 37.158 38.000 -0.126 0.000 1.039 226 I HN 0.428 nan 8.210 nan 0.000 0.409 227 G N 0.131 108.759 108.800 -0.286 0.000 2.476 227 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 227 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 227 G C 1.475 176.199 174.900 -0.294 0.000 1.164 227 G CA 0.870 45.795 45.100 -0.290 0.000 0.768 227 G HN 0.380 nan 8.290 nan 0.000 0.560 228 H N 0.400 119.278 119.070 -0.319 0.000 2.387 228 H HA 0.041 4.598 4.556 0.001 0.000 0.299 228 H C 2.708 177.882 175.328 -0.257 0.000 1.090 228 H CA 0.976 56.810 56.048 -0.358 0.000 1.332 228 H CB -0.194 29.103 29.762 -0.775 0.000 1.386 228 H HN 0.362 nan 8.280 nan 0.000 0.516 229 I N 0.669 121.126 120.570 -0.188 0.000 2.252 229 I HA -0.235 3.936 4.170 0.002 0.000 0.245 229 I C 2.324 178.391 176.117 -0.083 0.000 1.102 229 I CA 1.058 62.310 61.300 -0.081 0.000 1.385 229 I CB -0.137 37.799 38.000 -0.107 0.000 1.064 229 I HN 0.147 nan 8.210 nan 0.000 0.414 230 K N 0.573 120.890 120.400 -0.139 0.000 2.032 230 K HA -0.149 4.172 4.320 0.002 0.000 0.209 230 K C 2.333 178.947 176.600 0.024 0.000 1.048 230 K CA 1.723 57.955 56.287 -0.090 0.000 0.927 230 K CB -0.260 32.194 32.500 -0.076 0.000 0.712 230 K HN 0.124 nan 8.250 nan 0.000 0.441 231 S N 1.218 116.930 115.700 0.021 0.000 2.369 231 S HA -0.222 4.249 4.470 0.002 0.000 0.225 231 S C 1.963 176.602 174.600 0.066 0.000 1.043 231 S CA 1.809 60.042 58.200 0.055 0.000 1.074 231 S CB -0.260 62.986 63.200 0.077 0.000 0.962 231 S HN 0.257 nan 8.310 nan 0.000 0.433 232 M N 0.463 120.105 119.600 0.071 0.000 2.149 232 M HA -0.134 4.347 4.480 0.002 0.000 0.261 232 M C 2.097 178.438 176.300 0.069 0.000 1.064 232 M CA 1.411 56.755 55.300 0.075 0.000 1.102 232 M CB -0.678 31.980 32.600 0.095 0.000 1.369 232 M HN 0.266 nan 8.290 nan 0.000 0.408 233 L N -0.041 121.225 121.223 0.071 0.000 2.093 233 L HA -0.185 4.156 4.340 0.002 0.000 0.208 233 L C 2.380 179.320 176.870 0.116 0.000 1.085 233 L CA 0.930 55.831 54.840 0.101 0.000 0.755 233 L CB -0.457 41.681 42.059 0.132 0.000 0.904 233 L HN 0.339 nan 8.230 nan 0.000 0.435 234 L N -0.904 120.387 121.223 0.114 0.000 2.027 234 L HA -0.228 4.113 4.340 0.002 0.000 0.206 234 L C 2.630 179.537 176.870 0.062 0.000 1.074 234 L CA 1.073 55.966 54.840 0.089 0.000 0.745 234 L CB -0.576 41.531 42.059 0.081 0.000 0.898 234 L HN 0.283 nan 8.230 nan 0.000 0.433 235 Q N 0.679 120.513 119.800 0.058 0.000 2.197 235 Q HA -0.262 4.079 4.340 0.002 0.000 0.207 235 Q C 2.176 178.201 176.000 0.041 0.000 0.984 235 Q CA 1.979 57.809 55.803 0.046 0.000 0.869 235 Q CB -0.122 28.644 28.738 0.046 0.000 0.906 235 Q HN 0.360 nan 8.270 nan 0.000 0.426 236 R N -1.339 119.190 120.500 0.048 0.000 2.175 236 R HA 0.151 4.492 4.340 0.002 0.000 0.202 236 R C 0.621 176.945 176.300 0.041 0.000 1.018 236 R CA 1.109 57.235 56.100 0.042 0.000 1.029 236 R CB 0.194 30.521 30.300 0.045 0.000 0.959 236 R HN 0.284 nan 8.270 nan 0.000 0.480 237 N N -0.374 118.356 118.700 0.050 0.000 2.204 237 N HA 0.242 4.983 4.740 0.002 0.000 0.219 237 N C -0.858 174.671 175.510 0.032 0.000 1.151 237 N CA -0.203 52.874 53.050 0.044 0.000 0.867 237 N CB 1.702 40.224 38.487 0.058 0.000 1.043 237 N HN 0.160 nan 8.380 nan 0.000 0.516 238 A N 0.000 122.838 122.820 0.031 0.000 2.254 238 A HA 0.000 4.321 4.320 0.002 0.000 0.244 238 A CA 0.000 52.049 52.037 0.021 0.000 0.836 238 A CB 0.000 19.013 19.000 0.022 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486